Upload folder using huggingface_hub
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- .gitattributes +50 -0
- 2xbv_ligand_native_386/MCpath1.xyz +93 -0
- 2xbv_ligand_native_386/MCpath10.xyz +70 -0
- 2xbv_ligand_native_386/MCpath11.xyz +76 -0
- 2xbv_ligand_native_386/MCpath12.xyz +239 -0
- 2xbv_ligand_native_386/MCpath13.xyz +128 -0
- 2xbv_ligand_native_386/MCpath14.xyz +109 -0
- 2xbv_ligand_native_386/MCpath15.xyz +211 -0
- 2xbv_ligand_native_386/MCpath16.xyz +94 -0
- 2xbv_ligand_native_386/MCpath17.xyz +78 -0
- 2xbv_ligand_native_386/MCpath18.xyz +183 -0
- 2xbv_ligand_native_386/MCpath19.xyz +126 -0
- 2xbv_ligand_native_386/MCpath2.xyz +261 -0
- 2xbv_ligand_native_386/MCpath20.xyz +129 -0
- 2xbv_ligand_native_386/MCpath21.xyz +128 -0
- 2xbv_ligand_native_386/MCpath22.xyz +126 -0
- 2xbv_ligand_native_386/MCpath23.xyz +111 -0
- 2xbv_ligand_native_386/MCpath24.xyz +152 -0
- 2xbv_ligand_native_386/MCpath25.xyz +138 -0
- 2xbv_ligand_native_386/MCpath26.xyz +140 -0
- 2xbv_ligand_native_386/MCpath27.xyz +280 -0
- 2xbv_ligand_native_386/MCpath28.xyz +81 -0
- 2xbv_ligand_native_386/MCpath29.xyz +468 -0
- 2xbv_ligand_native_386/MCpath3.xyz +107 -0
- 2xbv_ligand_native_386/MCpath30.xyz +100 -0
- 2xbv_ligand_native_386/MCpath31.xyz +85 -0
- 2xbv_ligand_native_386/MCpath32.xyz +131 -0
- 2xbv_ligand_native_386/MCpath33.xyz +240 -0
- 2xbv_ligand_native_386/MCpath34.xyz +236 -0
- 2xbv_ligand_native_386/MCpath35.xyz +180 -0
- 2xbv_ligand_native_386/MCpath36.xyz +115 -0
- 2xbv_ligand_native_386/MCpath37.xyz +152 -0
- 2xbv_ligand_native_386/MCpath38.xyz +107 -0
- 2xbv_ligand_native_386/MCpath39.xyz +255 -0
- 2xbv_ligand_native_386/MCpath4.xyz +107 -0
- 2xbv_ligand_native_386/MCpath40.xyz +229 -0
- 2xbv_ligand_native_386/MCpath41.xyz +190 -0
- 2xbv_ligand_native_386/MCpath42.xyz +114 -0
- 2xbv_ligand_native_386/MCpath43.xyz +155 -0
- 2xbv_ligand_native_386/MCpath44.xyz +136 -0
- 2xbv_ligand_native_386/MCpath45.xyz +110 -0
- 2xbv_ligand_native_386/MCpath46.xyz +74 -0
- 2xbv_ligand_native_386/MCpath47.xyz +132 -0
- 2xbv_ligand_native_386/MCpath48.xyz +163 -0
- 2xbv_ligand_native_386/MCpath49.xyz +103 -0
- 2xbv_ligand_native_386/MCpath5.xyz +212 -0
- 2xbv_ligand_native_386/MCpath50.xyz +103 -0
- 2xbv_ligand_native_386/MCpath6.xyz +109 -0
- 2xbv_ligand_native_386/MCpath7.xyz +80 -0
- 2xbv_ligand_native_386/MCpath8.xyz +159 -0
.gitattributes
CHANGED
|
@@ -985,3 +985,53 @@
|
|
| 985 |
4hu1_ligand_native_687/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
|
| 986 |
2wji_ligand_mGppNHp_388_dock/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
|
| 987 |
2wji_ligand_mGppNHp_388_dock/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 985 |
4hu1_ligand_native_687/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
|
| 986 |
2wji_ligand_mGppNHp_388_dock/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
|
| 987 |
2wji_ligand_mGppNHp_388_dock/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
|
| 988 |
+
2xbv_ligand_native_386/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
|
| 989 |
+
2xbv_ligand_native_386/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
|
| 990 |
+
2xbv_ligand_native_386/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
|
| 991 |
+
2xbv_ligand_native_386/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
|
| 992 |
+
2xbv_ligand_native_386/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
|
| 993 |
+
2xbv_ligand_native_386/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
|
| 994 |
+
2xbv_ligand_native_386/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
|
| 995 |
+
2xbv_ligand_native_386/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
|
| 996 |
+
2xbv_ligand_native_386/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
|
| 997 |
+
2xbv_ligand_native_386/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
|
| 998 |
+
2xbv_ligand_native_386/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
|
| 999 |
+
2xbv_ligand_native_386/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1000 |
+
2xbv_ligand_native_386/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1001 |
+
2xbv_ligand_native_386/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1002 |
+
2xbv_ligand_native_386/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1003 |
+
2xbv_ligand_native_386/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1004 |
+
2xbv_ligand_native_386/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1005 |
+
2xbv_ligand_native_386/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1006 |
+
2xbv_ligand_native_386/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1007 |
+
2xbv_ligand_native_386/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1008 |
+
2xbv_ligand_native_386/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1009 |
+
2xbv_ligand_native_386/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1010 |
+
2xbv_ligand_native_386/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1011 |
+
2xbv_ligand_native_386/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1012 |
+
2xbv_ligand_native_386/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1013 |
+
2xbv_ligand_native_386/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1014 |
+
2xbv_ligand_native_386/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1015 |
+
2xbv_ligand_native_386/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1016 |
+
2xbv_ligand_native_386/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1017 |
+
2xbv_ligand_native_386/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1018 |
+
2xbv_ligand_native_386/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1019 |
+
2xbv_ligand_native_386/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1020 |
+
2xbv_ligand_native_386/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1021 |
+
2xbv_ligand_native_386/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1022 |
+
2xbv_ligand_native_386/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1023 |
+
2xbv_ligand_native_386/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1024 |
+
2xbv_ligand_native_386/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1025 |
+
2xbv_ligand_native_386/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1026 |
+
2xbv_ligand_native_386/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1027 |
+
2xbv_ligand_native_386/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1028 |
+
2xbv_ligand_native_386/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1029 |
+
2xbv_ligand_native_386/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1030 |
+
2xbv_ligand_native_386/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1031 |
+
2xbv_ligand_native_386/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1032 |
+
2xbv_ligand_native_386/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1033 |
+
2xbv_ligand_native_386/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1034 |
+
2xbv_ligand_native_386/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1035 |
+
2xbv_ligand_native_386/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1036 |
+
2xbv_ligand_native_386/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
|
| 1037 |
+
2xbv_ligand_native_386/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
|
2xbv_ligand_native_386/MCpath1.xyz
ADDED
|
@@ -0,0 +1,93 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
91
|
| 2 |
+
91
|
| 3 |
+
S 31.5652 50.5802 50.6588
|
| 4 |
+
S 31.5488 50.5706 50.6147
|
| 5 |
+
S 31.5148 50.5881 50.5716
|
| 6 |
+
S 31.4692 50.6056 50.5959
|
| 7 |
+
S 31.4927 50.6534 50.6439
|
| 8 |
+
S 31.6008 50.7365 50.6212
|
| 9 |
+
S 31.6103 50.7699 50.6139
|
| 10 |
+
S 31.5903 50.7779 50.6301
|
| 11 |
+
S 31.5601 50.6949 50.6443
|
| 12 |
+
S 31.4873 50.6696 50.6585
|
| 13 |
+
S 31.3629 50.7049 50.6911
|
| 14 |
+
S 31.2641 50.6664 50.6380
|
| 15 |
+
S 31.2554 50.6569 50.5419
|
| 16 |
+
S 31.2503 50.6979 50.5695
|
| 17 |
+
S 31.2833 50.7262 50.5743
|
| 18 |
+
S 31.2373 50.7253 50.5785
|
| 19 |
+
S 31.1141 50.6930 50.5831
|
| 20 |
+
S 31.0525 50.6427 50.5964
|
| 21 |
+
S 31.0315 50.6343 50.6491
|
| 22 |
+
S 31.0051 50.6084 50.6315
|
| 23 |
+
S 30.9828 50.5382 50.6341
|
| 24 |
+
S 30.9266 50.4243 50.6933
|
| 25 |
+
S 31.0364 50.3377 50.6277
|
| 26 |
+
S 31.0115 50.3312 50.5731
|
| 27 |
+
S 31.0025 50.4265 50.4789
|
| 28 |
+
S 30.9357 50.5627 50.4147
|
| 29 |
+
S 30.7620 50.6896 50.4507
|
| 30 |
+
S 30.6621 50.8058 50.4595
|
| 31 |
+
S 30.5486 50.8206 50.4995
|
| 32 |
+
S 30.4627 50.8160 50.5012
|
| 33 |
+
S 30.4212 50.7557 50.4476
|
| 34 |
+
S 30.4335 50.6724 50.4334
|
| 35 |
+
S 30.3730 50.5663 50.3521
|
| 36 |
+
S 30.2480 50.4683 50.3336
|
| 37 |
+
S 30.2643 50.4717 50.3643
|
| 38 |
+
S 30.2859 50.4908 50.3858
|
| 39 |
+
S 30.2590 50.5775 50.3838
|
| 40 |
+
S 30.2035 50.5623 50.3489
|
| 41 |
+
S 30.1833 50.4480 50.3671
|
| 42 |
+
S 30.1488 50.3978 50.3756
|
| 43 |
+
S 30.0414 50.4427 50.3738
|
| 44 |
+
S 29.9412 50.4638 50.3200
|
| 45 |
+
S 29.8713 50.4969 50.2924
|
| 46 |
+
S 29.8487 50.6204 50.3002
|
| 47 |
+
S 29.8401 50.6654 50.2486
|
| 48 |
+
S 29.7660 50.7044 50.2066
|
| 49 |
+
S 29.6672 50.6323 50.2249
|
| 50 |
+
S 29.5920 50.6734 50.2921
|
| 51 |
+
S 29.5674 50.6814 50.2716
|
| 52 |
+
S 29.5168 50.6812 50.2719
|
| 53 |
+
S 29.4432 50.7409 50.2669
|
| 54 |
+
S 29.3280 50.7521 50.2462
|
| 55 |
+
S 29.2253 50.7343 50.4132
|
| 56 |
+
S 29.1574 50.7040 50.5996
|
| 57 |
+
S 29.1426 50.5794 50.5539
|
| 58 |
+
S 29.1747 50.5318 50.5221
|
| 59 |
+
S 29.2455 50.5930 50.5068
|
| 60 |
+
S 29.3098 50.5454 50.3600
|
| 61 |
+
S 29.1955 50.4660 50.3941
|
| 62 |
+
S 29.1606 50.3672 50.3818
|
| 63 |
+
S 29.1014 50.3484 50.3426
|
| 64 |
+
S 29.0692 50.3592 50.3423
|
| 65 |
+
S 29.0899 50.3411 50.3803
|
| 66 |
+
S 29.2007 50.2790 50.4008
|
| 67 |
+
S 29.2284 50.3450 50.4020
|
| 68 |
+
S 29.1804 50.4111 50.3720
|
| 69 |
+
S 28.9963 50.6134 50.3687
|
| 70 |
+
S 28.7752 50.7633 50.3841
|
| 71 |
+
S 28.6937 50.7600 50.3334
|
| 72 |
+
S 28.5477 50.7488 50.2899
|
| 73 |
+
S 28.3886 50.6709 50.2642
|
| 74 |
+
S 28.3718 50.5935 50.2718
|
| 75 |
+
S 28.3599 50.4660 50.3105
|
| 76 |
+
S 28.2772 50.3568 50.3404
|
| 77 |
+
S 28.2102 50.3016 50.3718
|
| 78 |
+
S 28.2002 50.3282 50.4410
|
| 79 |
+
S 28.1466 50.3581 50.3908
|
| 80 |
+
S 27.9498 50.4029 50.3404
|
| 81 |
+
S 27.9209 50.3329 50.3228
|
| 82 |
+
S 27.9196 50.2487 50.3127
|
| 83 |
+
S 28.0153 50.1879 50.3330
|
| 84 |
+
S 28.0750 50.1355 50.3512
|
| 85 |
+
S 28.1107 50.0517 50.3234
|
| 86 |
+
S 28.0479 50.0176 50.3063
|
| 87 |
+
S 28.0455 50.0177 50.2269
|
| 88 |
+
S 28.0125 50.0208 50.3423
|
| 89 |
+
S 27.9026 50.0826 50.2933
|
| 90 |
+
S 27.6675 50.2181 50.2848
|
| 91 |
+
S 27.4682 50.3311 50.2537
|
| 92 |
+
S 27.3839 50.3507 50.2048
|
| 93 |
+
S 27.2630 50.3665 50.1854
|
2xbv_ligand_native_386/MCpath10.xyz
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
68
|
| 2 |
+
68
|
| 3 |
+
S 31.3918 50.5896 50.5582
|
| 4 |
+
S 31.4041 50.5243 50.5425
|
| 5 |
+
S 31.4483 50.4576 50.5413
|
| 6 |
+
S 31.4580 50.5082 50.5905
|
| 7 |
+
S 31.4253 50.5525 50.5698
|
| 8 |
+
S 31.4906 50.5743 50.5395
|
| 9 |
+
S 31.5695 50.5563 50.4874
|
| 10 |
+
S 31.6054 50.5070 50.4138
|
| 11 |
+
S 31.6027 50.5117 50.4020
|
| 12 |
+
S 31.5432 50.5067 50.4645
|
| 13 |
+
S 31.4793 50.3768 50.4653
|
| 14 |
+
S 31.4946 50.3231 50.4371
|
| 15 |
+
S 31.5315 50.3656 50.4158
|
| 16 |
+
S 31.6513 50.3933 50.4794
|
| 17 |
+
S 31.7169 50.3937 50.4719
|
| 18 |
+
S 31.6894 50.4440 50.4214
|
| 19 |
+
S 31.5841 50.5251 50.3893
|
| 20 |
+
S 31.5188 50.5405 50.3714
|
| 21 |
+
S 31.5531 50.4727 50.3844
|
| 22 |
+
S 31.5042 50.3767 50.5242
|
| 23 |
+
S 31.4395 50.3492 50.5080
|
| 24 |
+
S 31.3861 50.2628 50.5762
|
| 25 |
+
S 31.4439 50.1669 50.6246
|
| 26 |
+
S 31.4801 50.1996 50.6505
|
| 27 |
+
S 31.4209 50.2711 50.6360
|
| 28 |
+
S 31.2796 50.2723 50.5805
|
| 29 |
+
S 31.1156 50.3980 50.6950
|
| 30 |
+
S 31.0233 50.5299 50.7767
|
| 31 |
+
S 30.9161 50.5174 50.7192
|
| 32 |
+
S 30.8147 50.5488 50.6529
|
| 33 |
+
S 30.6490 50.5560 50.5386
|
| 34 |
+
S 30.5926 50.5640 50.4158
|
| 35 |
+
S 30.5766 50.5642 50.3852
|
| 36 |
+
S 30.5277 50.5820 50.3708
|
| 37 |
+
S 30.4956 50.5322 50.3634
|
| 38 |
+
S 30.4759 50.5380 50.3615
|
| 39 |
+
S 30.6204 50.6249 50.2784
|
| 40 |
+
S 30.6828 50.6161 50.3174
|
| 41 |
+
S 30.6584 50.5776 50.3099
|
| 42 |
+
S 30.5166 50.4713 50.3068
|
| 43 |
+
S 30.3915 50.4299 50.3072
|
| 44 |
+
S 30.2282 50.4681 50.2841
|
| 45 |
+
S 30.0594 50.5229 50.2210
|
| 46 |
+
S 30.0260 50.4538 50.2133
|
| 47 |
+
S 29.8841 50.5071 50.2028
|
| 48 |
+
S 29.7770 50.6928 50.1747
|
| 49 |
+
S 29.6272 50.7903 50.2348
|
| 50 |
+
S 29.5085 50.7628 50.3424
|
| 51 |
+
S 29.3895 50.7073 50.3721
|
| 52 |
+
S 29.3605 50.7297 50.3122
|
| 53 |
+
S 29.2803 50.7460 50.3700
|
| 54 |
+
S 29.2167 50.7897 50.3862
|
| 55 |
+
S 29.1699 50.7912 50.4092
|
| 56 |
+
S 29.1360 50.7349 50.3439
|
| 57 |
+
S 29.2672 50.6874 50.3033
|
| 58 |
+
S 29.2724 50.7220 50.3021
|
| 59 |
+
S 29.2411 50.7943 50.2938
|
| 60 |
+
S 29.2324 50.8331 50.3426
|
| 61 |
+
S 29.0977 50.9109 50.3395
|
| 62 |
+
S 28.8685 51.0098 50.4240
|
| 63 |
+
S 28.7832 51.1173 50.4594
|
| 64 |
+
S 28.7324 51.1932 50.4116
|
| 65 |
+
S 28.7349 51.3176 50.3655
|
| 66 |
+
S 28.7271 51.4010 50.3490
|
| 67 |
+
S 28.6478 51.5085 50.3293
|
| 68 |
+
S 28.5197 51.5990 50.3237
|
| 69 |
+
S 28.4032 51.6818 50.3711
|
| 70 |
+
S 28.2813 51.7513 50.3992
|
2xbv_ligand_native_386/MCpath11.xyz
ADDED
|
@@ -0,0 +1,76 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
74
|
| 2 |
+
74
|
| 3 |
+
S 31.5196 50.4691 50.7334
|
| 4 |
+
S 31.5219 50.4018 50.7294
|
| 5 |
+
S 31.5070 50.4170 50.7070
|
| 6 |
+
S 31.5142 50.4157 50.6801
|
| 7 |
+
S 31.5423 50.4205 50.6843
|
| 8 |
+
S 31.5359 50.4031 50.7637
|
| 9 |
+
S 31.5293 50.3363 50.8021
|
| 10 |
+
S 31.5482 50.2526 50.8233
|
| 11 |
+
S 31.5174 50.3758 50.8032
|
| 12 |
+
S 31.5611 50.5361 50.7792
|
| 13 |
+
S 31.5706 50.5944 50.7305
|
| 14 |
+
S 31.5756 50.5468 50.7399
|
| 15 |
+
S 31.5140 50.4692 50.6972
|
| 16 |
+
S 31.5237 50.5702 50.6847
|
| 17 |
+
S 31.4978 50.6093 50.6844
|
| 18 |
+
S 31.5093 50.5840 50.6676
|
| 19 |
+
S 31.5717 50.4509 50.6136
|
| 20 |
+
S 31.5961 50.3825 50.5282
|
| 21 |
+
S 31.5941 50.3306 50.4614
|
| 22 |
+
S 31.6846 50.3306 50.5100
|
| 23 |
+
S 31.7193 50.3444 50.5577
|
| 24 |
+
S 31.6477 50.3703 50.5300
|
| 25 |
+
S 31.5496 50.4008 50.4691
|
| 26 |
+
S 31.4621 50.4512 50.3770
|
| 27 |
+
S 31.4962 50.4663 50.4231
|
| 28 |
+
S 31.4680 50.4569 50.5208
|
| 29 |
+
S 31.5575 50.4832 50.5234
|
| 30 |
+
S 31.5944 50.4218 50.5566
|
| 31 |
+
S 31.4572 50.3788 50.5375
|
| 32 |
+
S 31.2850 50.3849 50.5165
|
| 33 |
+
S 31.0598 50.3983 50.4749
|
| 34 |
+
S 30.8048 50.3681 50.5025
|
| 35 |
+
S 30.7164 50.4514 50.5386
|
| 36 |
+
S 30.5806 50.5817 50.5482
|
| 37 |
+
S 30.4647 50.6579 50.4171
|
| 38 |
+
S 30.3253 50.5765 50.3764
|
| 39 |
+
S 30.1738 50.4740 50.3270
|
| 40 |
+
S 30.1116 50.3332 50.3519
|
| 41 |
+
S 30.0653 50.2415 50.3678
|
| 42 |
+
S 30.0168 50.2724 50.4011
|
| 43 |
+
S 29.9549 50.3661 50.4031
|
| 44 |
+
S 29.9849 50.5198 50.3515
|
| 45 |
+
S 30.0276 50.6516 50.4002
|
| 46 |
+
S 30.0568 50.6409 50.4843
|
| 47 |
+
S 30.0178 50.5773 50.4885
|
| 48 |
+
S 29.9327 50.4303 50.5385
|
| 49 |
+
S 29.8997 50.2885 50.5166
|
| 50 |
+
S 29.8552 50.2883 50.4400
|
| 51 |
+
S 29.8229 50.3479 50.3709
|
| 52 |
+
S 29.8487 50.3050 50.3035
|
| 53 |
+
S 29.7562 50.2168 50.2200
|
| 54 |
+
S 29.7749 50.1724 50.1746
|
| 55 |
+
S 29.7993 50.2877 50.1966
|
| 56 |
+
S 29.7869 50.4066 50.1466
|
| 57 |
+
S 29.7166 50.4891 50.1777
|
| 58 |
+
S 29.5719 50.6839 50.2264
|
| 59 |
+
S 29.4066 50.7024 50.2031
|
| 60 |
+
S 29.2888 50.5990 50.1941
|
| 61 |
+
S 29.3799 50.6302 50.1914
|
| 62 |
+
S 29.3926 50.7095 50.2338
|
| 63 |
+
S 29.2893 50.6653 50.1307
|
| 64 |
+
S 29.2296 50.6484 50.0534
|
| 65 |
+
S 29.1924 50.6190 50.0669
|
| 66 |
+
S 29.1806 50.5586 50.1166
|
| 67 |
+
S 29.1210 50.4680 50.0792
|
| 68 |
+
S 29.0563 50.4376 50.0877
|
| 69 |
+
S 28.9870 50.4814 50.1407
|
| 70 |
+
S 28.9635 50.5359 50.1482
|
| 71 |
+
S 28.8858 50.5772 50.2016
|
| 72 |
+
S 28.8068 50.6188 50.3078
|
| 73 |
+
S 28.6554 50.6574 50.2957
|
| 74 |
+
S 28.4668 50.7203 50.2640
|
| 75 |
+
S 28.2128 50.8387 50.3118
|
| 76 |
+
S 28.0880 50.9870 50.4413
|
2xbv_ligand_native_386/MCpath12.xyz
ADDED
|
@@ -0,0 +1,239 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
237
|
| 2 |
+
237
|
| 3 |
+
S 31.5108 50.4495 50.8519
|
| 4 |
+
S 31.4693 50.3706 50.8177
|
| 5 |
+
S 31.4455 50.3172 50.7947
|
| 6 |
+
S 31.4017 50.2959 50.8031
|
| 7 |
+
S 31.4520 50.3304 50.7814
|
| 8 |
+
S 31.4503 50.3538 50.7789
|
| 9 |
+
S 31.4664 50.3833 50.7505
|
| 10 |
+
S 31.4245 50.4555 50.7604
|
| 11 |
+
S 31.4456 50.5339 50.7859
|
| 12 |
+
S 31.4874 50.6180 50.7832
|
| 13 |
+
S 31.5089 50.6509 50.7555
|
| 14 |
+
S 31.4811 50.6730 50.7654
|
| 15 |
+
S 31.4468 50.6181 50.7339
|
| 16 |
+
S 31.5377 50.6064 50.7185
|
| 17 |
+
S 31.5226 50.5870 50.7213
|
| 18 |
+
S 31.4323 50.4860 50.6645
|
| 19 |
+
S 31.2849 50.3420 50.6217
|
| 20 |
+
S 31.2494 50.3714 50.6486
|
| 21 |
+
S 31.3015 50.4417 50.6745
|
| 22 |
+
S 31.4088 50.4440 50.7453
|
| 23 |
+
S 31.4812 50.4499 50.8729
|
| 24 |
+
S 31.5259 50.5663 50.9553
|
| 25 |
+
S 31.5660 50.6056 51.0040
|
| 26 |
+
S 31.6212 50.6094 51.0433
|
| 27 |
+
S 31.7075 50.4932 51.0806
|
| 28 |
+
S 31.8033 50.4842 51.1784
|
| 29 |
+
S 31.8167 50.4672 51.2262
|
| 30 |
+
S 31.8142 50.4685 51.1783
|
| 31 |
+
S 31.7027 50.5504 51.1485
|
| 32 |
+
S 31.6429 50.6014 51.1000
|
| 33 |
+
S 31.6235 50.5842 51.1268
|
| 34 |
+
S 31.6066 50.5199 51.2947
|
| 35 |
+
S 31.5727 50.4730 51.4119
|
| 36 |
+
S 31.5226 50.4069 51.4077
|
| 37 |
+
S 31.5804 50.4359 51.3628
|
| 38 |
+
S 31.6213 50.4634 51.3356
|
| 39 |
+
S 31.6510 50.4834 51.3212
|
| 40 |
+
S 31.6214 50.5021 51.3549
|
| 41 |
+
S 31.5778 50.4305 51.3577
|
| 42 |
+
S 31.5732 50.2897 51.2648
|
| 43 |
+
S 31.6191 50.2828 51.1149
|
| 44 |
+
S 31.6234 50.3236 51.0651
|
| 45 |
+
S 31.6383 50.4195 51.0510
|
| 46 |
+
S 31.6474 50.5180 51.1862
|
| 47 |
+
S 31.5805 50.6218 51.2872
|
| 48 |
+
S 31.5284 50.7050 51.3585
|
| 49 |
+
S 31.5124 50.7588 51.3724
|
| 50 |
+
S 31.5850 50.8200 51.2389
|
| 51 |
+
S 31.5900 50.8883 51.3127
|
| 52 |
+
S 31.5213 50.8171 51.4478
|
| 53 |
+
S 31.4358 50.7608 51.5124
|
| 54 |
+
S 31.3957 50.6902 51.5183
|
| 55 |
+
S 31.3188 50.6115 51.5318
|
| 56 |
+
S 31.3257 50.5553 51.5843
|
| 57 |
+
S 31.3650 50.5492 51.4858
|
| 58 |
+
S 31.4218 50.5462 51.3925
|
| 59 |
+
S 31.5144 50.4537 51.3863
|
| 60 |
+
S 31.6176 50.4698 51.3328
|
| 61 |
+
S 31.6686 50.3936 51.2939
|
| 62 |
+
S 31.7178 50.3589 51.2204
|
| 63 |
+
S 31.6733 50.3320 51.1767
|
| 64 |
+
S 31.6724 50.3814 51.1442
|
| 65 |
+
S 31.6302 50.3966 51.1870
|
| 66 |
+
S 31.5725 50.3781 51.2714
|
| 67 |
+
S 31.4653 50.3647 51.3848
|
| 68 |
+
S 31.4436 50.3392 51.4292
|
| 69 |
+
S 31.4780 50.2899 51.3213
|
| 70 |
+
S 31.5131 50.3194 51.3380
|
| 71 |
+
S 31.5003 50.3470 51.4134
|
| 72 |
+
S 31.4410 50.3285 51.3013
|
| 73 |
+
S 31.3720 50.3217 51.3373
|
| 74 |
+
S 31.3974 50.3718 51.3682
|
| 75 |
+
S 31.4756 50.4173 51.3513
|
| 76 |
+
S 31.4397 50.4297 51.3429
|
| 77 |
+
S 31.4392 50.4721 51.4296
|
| 78 |
+
S 31.4702 50.4704 51.4673
|
| 79 |
+
S 31.4553 50.5645 51.5179
|
| 80 |
+
S 31.4327 50.6414 51.5763
|
| 81 |
+
S 31.3741 50.6215 51.4722
|
| 82 |
+
S 31.4284 50.6074 51.4044
|
| 83 |
+
S 31.4286 50.5801 51.3633
|
| 84 |
+
S 31.4743 50.4270 51.4850
|
| 85 |
+
S 31.5623 50.3530 51.5714
|
| 86 |
+
S 31.5506 50.3564 51.5058
|
| 87 |
+
S 31.5506 50.4260 51.4688
|
| 88 |
+
S 31.4909 50.4451 51.4770
|
| 89 |
+
S 31.4123 50.4231 51.5277
|
| 90 |
+
S 31.3274 50.4642 51.5832
|
| 91 |
+
S 31.4244 50.5604 51.6990
|
| 92 |
+
S 31.4536 50.5704 51.7047
|
| 93 |
+
S 31.3520 50.5322 51.6908
|
| 94 |
+
S 31.2764 50.5394 51.6596
|
| 95 |
+
S 31.2547 50.5921 51.6059
|
| 96 |
+
S 31.0905 50.6566 51.5255
|
| 97 |
+
S 30.5826 50.7464 51.4109
|
| 98 |
+
S 30.0380 50.7856 51.2772
|
| 99 |
+
S 29.7784 50.8698 51.1925
|
| 100 |
+
S 29.6068 50.9651 51.1437
|
| 101 |
+
S 29.5923 51.0766 51.1192
|
| 102 |
+
S 29.5457 51.2397 51.0711
|
| 103 |
+
S 29.4038 51.4535 50.8633
|
| 104 |
+
S 29.3127 51.5314 50.6522
|
| 105 |
+
S 29.2247 51.5479 50.5250
|
| 106 |
+
S 29.3280 51.5922 50.3795
|
| 107 |
+
S 29.3759 51.7111 50.2099
|
| 108 |
+
S 29.4622 51.8304 50.0951
|
| 109 |
+
S 29.5565 51.9334 50.1036
|
| 110 |
+
S 29.6246 51.9197 50.1092
|
| 111 |
+
S 29.7832 51.9295 50.0897
|
| 112 |
+
S 29.8259 51.9077 50.1469
|
| 113 |
+
S 29.7769 51.8641 50.2026
|
| 114 |
+
S 29.6650 51.7705 50.2566
|
| 115 |
+
S 29.5640 51.7434 50.2673
|
| 116 |
+
S 29.5245 51.6664 50.2610
|
| 117 |
+
S 29.4232 51.6098 50.2008
|
| 118 |
+
S 29.3090 51.5611 50.1651
|
| 119 |
+
S 29.2756 51.6012 50.1550
|
| 120 |
+
S 29.3789 51.6379 50.1607
|
| 121 |
+
S 29.3635 51.6442 50.1389
|
| 122 |
+
S 29.3261 51.6004 50.0552
|
| 123 |
+
S 29.3008 51.6201 50.0044
|
| 124 |
+
S 29.1703 51.6609 49.9866
|
| 125 |
+
S 29.0400 51.5820 49.9043
|
| 126 |
+
S 29.0044 51.4270 49.8315
|
| 127 |
+
S 28.9878 51.3454 49.9325
|
| 128 |
+
S 28.8681 51.3003 50.0450
|
| 129 |
+
S 28.7967 51.2841 50.0427
|
| 130 |
+
S 28.7756 51.1975 50.0325
|
| 131 |
+
S 28.7333 51.0544 50.0328
|
| 132 |
+
S 28.6801 50.8612 50.0169
|
| 133 |
+
S 28.6020 50.7226 50.0319
|
| 134 |
+
S 28.5414 50.5932 50.1237
|
| 135 |
+
S 28.5911 50.4335 50.2663
|
| 136 |
+
S 28.8010 50.2482 50.2676
|
| 137 |
+
S 28.9982 50.1629 50.2324
|
| 138 |
+
S 29.1284 50.0723 50.1773
|
| 139 |
+
S 29.2522 49.9646 50.2449
|
| 140 |
+
S 29.2437 49.9494 50.3398
|
| 141 |
+
S 29.2435 49.9956 50.3625
|
| 142 |
+
S 29.1966 49.9940 50.3665
|
| 143 |
+
S 29.1182 50.0048 50.3621
|
| 144 |
+
S 29.0624 50.0158 50.3808
|
| 145 |
+
S 29.0400 49.9755 50.3922
|
| 146 |
+
S 29.0041 49.8947 50.4672
|
| 147 |
+
S 29.0715 49.7696 50.4253
|
| 148 |
+
S 29.2033 49.6416 50.3671
|
| 149 |
+
S 29.2975 49.5300 50.2838
|
| 150 |
+
S 29.3854 49.3651 50.2129
|
| 151 |
+
S 29.4301 49.2330 50.1700
|
| 152 |
+
S 29.4538 49.0656 50.1735
|
| 153 |
+
S 29.4061 48.9123 50.0922
|
| 154 |
+
S 29.4676 48.8541 50.1166
|
| 155 |
+
S 29.6790 48.8274 50.1701
|
| 156 |
+
S 29.8473 48.6810 50.2118
|
| 157 |
+
S 29.9006 48.5099 50.2658
|
| 158 |
+
S 29.9211 48.4420 50.3620
|
| 159 |
+
S 29.9368 48.3947 50.4395
|
| 160 |
+
S 29.9476 48.3496 50.5123
|
| 161 |
+
S 30.0269 48.2799 50.4269
|
| 162 |
+
S 30.0384 48.2435 50.3577
|
| 163 |
+
S 29.9916 48.2554 50.3243
|
| 164 |
+
S 30.0049 48.2976 50.2197
|
| 165 |
+
S 30.0699 48.3414 50.1221
|
| 166 |
+
S 30.1387 48.3605 50.2621
|
| 167 |
+
S 30.2467 48.2868 50.2962
|
| 168 |
+
S 30.3043 48.2080 50.2611
|
| 169 |
+
S 30.3208 48.1245 50.2920
|
| 170 |
+
S 30.3929 48.0719 50.2906
|
| 171 |
+
S 30.4095 48.0683 50.1865
|
| 172 |
+
S 30.4105 48.1322 50.1459
|
| 173 |
+
S 30.4747 48.1976 50.1122
|
| 174 |
+
S 30.5888 48.2125 50.1362
|
| 175 |
+
S 30.6578 48.1913 50.1168
|
| 176 |
+
S 30.6895 48.2776 50.1478
|
| 177 |
+
S 30.6850 48.2646 50.1508
|
| 178 |
+
S 30.5813 48.2528 50.1650
|
| 179 |
+
S 30.5626 48.1258 50.1091
|
| 180 |
+
S 30.6012 47.9398 50.0370
|
| 181 |
+
S 30.6113 47.7681 50.0750
|
| 182 |
+
S 30.7116 47.6738 50.0948
|
| 183 |
+
S 30.8113 47.6745 50.1591
|
| 184 |
+
S 30.8384 47.7191 50.1783
|
| 185 |
+
S 30.8088 47.7053 50.1965
|
| 186 |
+
S 30.8016 47.6437 50.2453
|
| 187 |
+
S 30.8806 47.5963 50.2176
|
| 188 |
+
S 30.8797 47.6124 50.2023
|
| 189 |
+
S 30.9082 47.7058 50.1999
|
| 190 |
+
S 30.9775 47.7607 50.0877
|
| 191 |
+
S 30.8855 47.8201 50.1032
|
| 192 |
+
S 30.7978 47.8371 50.2076
|
| 193 |
+
S 30.7384 47.8281 50.2747
|
| 194 |
+
S 30.7166 47.8546 50.3203
|
| 195 |
+
S 30.8122 47.8318 50.3896
|
| 196 |
+
S 30.9202 47.8606 50.4818
|
| 197 |
+
S 30.9707 47.9148 50.5466
|
| 198 |
+
S 30.9507 47.8936 50.5530
|
| 199 |
+
S 30.8913 47.7826 50.5053
|
| 200 |
+
S 30.8259 47.6991 50.5342
|
| 201 |
+
S 30.8314 47.6565 50.4434
|
| 202 |
+
S 30.8360 47.6010 50.4266
|
| 203 |
+
S 30.8800 47.6065 50.4447
|
| 204 |
+
S 30.8869 47.5886 50.5190
|
| 205 |
+
S 30.8178 47.5187 50.6164
|
| 206 |
+
S 30.7249 47.5326 50.6041
|
| 207 |
+
S 30.6936 47.5433 50.4909
|
| 208 |
+
S 30.6726 47.6035 50.4785
|
| 209 |
+
S 30.6559 47.6789 50.4732
|
| 210 |
+
S 30.6697 47.6941 50.4468
|
| 211 |
+
S 30.6844 47.6749 50.4686
|
| 212 |
+
S 30.6978 47.5934 50.4983
|
| 213 |
+
S 30.6458 47.5781 50.4780
|
| 214 |
+
S 30.6664 47.5125 50.4471
|
| 215 |
+
S 30.7009 47.4061 50.3634
|
| 216 |
+
S 30.6183 47.3527 50.4177
|
| 217 |
+
S 30.4084 47.3929 50.4390
|
| 218 |
+
S 30.3836 47.4237 50.3922
|
| 219 |
+
S 30.3761 47.3880 50.4270
|
| 220 |
+
S 30.3204 47.3245 50.5117
|
| 221 |
+
S 30.2537 47.3022 50.5935
|
| 222 |
+
S 30.1172 47.3585 50.6357
|
| 223 |
+
S 29.8496 47.4330 50.5453
|
| 224 |
+
S 29.6409 47.3873 50.4310
|
| 225 |
+
S 29.3680 47.3133 50.3859
|
| 226 |
+
S 29.0330 47.2632 50.2895
|
| 227 |
+
S 28.8136 47.3263 50.1560
|
| 228 |
+
S 28.6829 47.4468 49.9832
|
| 229 |
+
S 28.5406 47.5664 49.8628
|
| 230 |
+
S 28.3949 47.6370 49.7511
|
| 231 |
+
S 28.3095 47.7337 49.6807
|
| 232 |
+
S 28.2692 47.8257 49.6410
|
| 233 |
+
S 28.3897 47.8977 49.5666
|
| 234 |
+
S 28.4651 47.9043 49.4197
|
| 235 |
+
S 28.4224 47.8909 49.3033
|
| 236 |
+
S 28.3673 47.8940 49.2613
|
| 237 |
+
S 28.2927 47.7340 49.1749
|
| 238 |
+
S 28.3227 47.5331 49.0922
|
| 239 |
+
S 28.2566 47.3724 49.0913
|
2xbv_ligand_native_386/MCpath13.xyz
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
126
|
| 2 |
+
126
|
| 3 |
+
S 31.5359 50.3857 50.5993
|
| 4 |
+
S 31.5163 50.3947 50.5798
|
| 5 |
+
S 31.5044 50.4775 50.5666
|
| 6 |
+
S 31.4737 50.4941 50.5467
|
| 7 |
+
S 31.4483 50.5429 50.4878
|
| 8 |
+
S 31.3744 50.5652 50.3811
|
| 9 |
+
S 31.4208 50.5815 50.3528
|
| 10 |
+
S 31.4074 50.4956 50.4077
|
| 11 |
+
S 31.4069 50.4636 50.4880
|
| 12 |
+
S 31.3744 50.4355 50.5197
|
| 13 |
+
S 31.4045 50.4085 50.6261
|
| 14 |
+
S 31.4503 50.4198 50.8010
|
| 15 |
+
S 31.4705 50.4963 50.8188
|
| 16 |
+
S 31.5246 50.5365 50.8512
|
| 17 |
+
S 31.6170 50.5119 50.8726
|
| 18 |
+
S 31.6565 50.4912 50.7408
|
| 19 |
+
S 31.7125 50.3997 50.7099
|
| 20 |
+
S 31.7429 50.3187 50.5523
|
| 21 |
+
S 31.7800 50.3335 50.4642
|
| 22 |
+
S 31.7854 50.3591 50.3981
|
| 23 |
+
S 31.8041 50.3931 50.4449
|
| 24 |
+
S 31.7107 50.4445 50.4949
|
| 25 |
+
S 31.6303 50.4701 50.6060
|
| 26 |
+
S 31.6570 50.4642 50.5821
|
| 27 |
+
S 31.6435 50.4252 50.5607
|
| 28 |
+
S 31.6190 50.4312 50.5831
|
| 29 |
+
S 31.5615 50.3615 50.5782
|
| 30 |
+
S 31.5719 50.3275 50.5353
|
| 31 |
+
S 31.5372 50.3539 50.5337
|
| 32 |
+
S 31.5157 50.4761 50.5412
|
| 33 |
+
S 31.4438 50.5793 50.6076
|
| 34 |
+
S 31.4584 50.6204 50.6283
|
| 35 |
+
S 31.4420 50.5493 50.6760
|
| 36 |
+
S 31.5140 50.5750 50.5699
|
| 37 |
+
S 31.5207 50.5718 50.4637
|
| 38 |
+
S 31.4701 50.5799 50.5156
|
| 39 |
+
S 31.4007 50.5250 50.5293
|
| 40 |
+
S 31.4396 50.4991 50.5394
|
| 41 |
+
S 31.4435 50.4611 50.5772
|
| 42 |
+
S 31.4852 50.4776 50.5448
|
| 43 |
+
S 31.5059 50.5433 50.4644
|
| 44 |
+
S 31.4886 50.5638 50.4592
|
| 45 |
+
S 31.4225 50.5600 50.5120
|
| 46 |
+
S 31.4266 50.4716 50.5311
|
| 47 |
+
S 31.4464 50.3901 50.5409
|
| 48 |
+
S 31.4522 50.4362 50.4987
|
| 49 |
+
S 31.3481 50.5056 50.5298
|
| 50 |
+
S 31.2388 50.5451 50.5696
|
| 51 |
+
S 31.1894 50.5654 50.7096
|
| 52 |
+
S 30.9078 50.5722 50.7994
|
| 53 |
+
S 30.5976 50.6428 50.8141
|
| 54 |
+
S 30.2500 50.6592 50.8254
|
| 55 |
+
S 30.0385 50.7622 50.8324
|
| 56 |
+
S 29.9572 50.7819 50.8786
|
| 57 |
+
S 29.8958 50.8219 50.8808
|
| 58 |
+
S 29.8540 50.8766 50.8879
|
| 59 |
+
S 29.7816 50.8678 50.8137
|
| 60 |
+
S 29.7190 50.8242 50.7421
|
| 61 |
+
S 29.6602 50.7563 50.6233
|
| 62 |
+
S 29.6189 50.7414 50.4559
|
| 63 |
+
S 29.4968 50.8235 50.2849
|
| 64 |
+
S 29.3225 50.8496 50.2144
|
| 65 |
+
S 29.1086 50.8796 50.1000
|
| 66 |
+
S 29.0843 50.8088 50.0443
|
| 67 |
+
S 29.0913 50.7197 50.0245
|
| 68 |
+
S 29.0468 50.6148 50.0860
|
| 69 |
+
S 28.9553 50.5891 50.1196
|
| 70 |
+
S 28.9810 50.5744 50.1865
|
| 71 |
+
S 29.0966 50.6151 50.2745
|
| 72 |
+
S 29.1431 50.7152 50.3870
|
| 73 |
+
S 29.2032 50.7881 50.5283
|
| 74 |
+
S 29.2686 50.7294 50.5571
|
| 75 |
+
S 29.3886 50.6197 50.5312
|
| 76 |
+
S 29.4735 50.5199 50.5175
|
| 77 |
+
S 29.4464 50.4383 50.4958
|
| 78 |
+
S 29.4323 50.3841 50.4521
|
| 79 |
+
S 29.3841 50.4412 50.4109
|
| 80 |
+
S 29.4291 50.5145 50.4076
|
| 81 |
+
S 29.3582 50.5456 50.3403
|
| 82 |
+
S 29.2714 50.4993 50.3010
|
| 83 |
+
S 29.2914 50.5126 50.2212
|
| 84 |
+
S 29.2597 50.5590 50.1513
|
| 85 |
+
S 29.2546 50.5835 50.1441
|
| 86 |
+
S 29.2423 50.5744 50.1448
|
| 87 |
+
S 29.2409 50.6675 50.1375
|
| 88 |
+
S 29.1797 50.7078 50.1862
|
| 89 |
+
S 29.0792 50.7569 50.2114
|
| 90 |
+
S 28.9030 50.7594 50.2096
|
| 91 |
+
S 28.6711 50.6871 50.2116
|
| 92 |
+
S 28.5023 50.6606 50.2251
|
| 93 |
+
S 28.3358 50.5180 50.2794
|
| 94 |
+
S 28.2818 50.3975 50.3844
|
| 95 |
+
S 28.3443 50.4430 50.4007
|
| 96 |
+
S 28.3837 50.4681 50.4238
|
| 97 |
+
S 28.3617 50.4668 50.3728
|
| 98 |
+
S 28.3210 50.5241 50.3996
|
| 99 |
+
S 28.2985 50.5097 50.3361
|
| 100 |
+
S 28.3215 50.4671 50.2515
|
| 101 |
+
S 28.2890 50.5015 50.2385
|
| 102 |
+
S 28.2546 50.5273 50.3227
|
| 103 |
+
S 28.2750 50.4978 50.3469
|
| 104 |
+
S 28.2946 50.4853 50.3609
|
| 105 |
+
S 28.2836 50.5249 50.3746
|
| 106 |
+
S 28.3399 50.5788 50.4133
|
| 107 |
+
S 28.3831 50.6564 50.4542
|
| 108 |
+
S 28.4054 50.6722 50.4627
|
| 109 |
+
S 28.3814 50.6737 50.4621
|
| 110 |
+
S 28.3454 50.5681 50.5115
|
| 111 |
+
S 28.4182 50.5708 50.6946
|
| 112 |
+
S 28.5132 50.5272 50.7905
|
| 113 |
+
S 28.5311 50.3650 50.7833
|
| 114 |
+
S 28.4984 50.2859 50.7302
|
| 115 |
+
S 28.4994 50.2649 50.7186
|
| 116 |
+
S 28.5839 50.2686 50.8007
|
| 117 |
+
S 28.6062 50.2258 50.7575
|
| 118 |
+
S 28.4708 50.2033 50.6471
|
| 119 |
+
S 28.3846 50.1912 50.5231
|
| 120 |
+
S 28.3631 50.2537 50.3599
|
| 121 |
+
S 28.3158 50.2900 50.3332
|
| 122 |
+
S 28.3233 50.3876 50.3664
|
| 123 |
+
S 28.2944 50.4577 50.4118
|
| 124 |
+
S 28.1689 50.4789 50.4508
|
| 125 |
+
S 27.9819 50.4944 50.4118
|
| 126 |
+
S 27.7656 50.5509 50.4370
|
| 127 |
+
S 27.5740 50.6200 50.4794
|
| 128 |
+
S 27.3102 50.5869 50.4653
|
2xbv_ligand_native_386/MCpath14.xyz
ADDED
|
@@ -0,0 +1,109 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
107
|
| 2 |
+
107
|
| 3 |
+
S 31.3735 50.7532 50.6969
|
| 4 |
+
S 31.4296 50.7071 50.6612
|
| 5 |
+
S 31.4239 50.6496 50.6706
|
| 6 |
+
S 31.3047 50.5988 50.6756
|
| 7 |
+
S 31.2518 50.5106 50.6693
|
| 8 |
+
S 31.3646 50.4322 50.6499
|
| 9 |
+
S 31.4603 50.3889 50.5880
|
| 10 |
+
S 31.4213 50.4096 50.5677
|
| 11 |
+
S 31.2861 50.4432 50.6419
|
| 12 |
+
S 31.3124 50.4510 50.7144
|
| 13 |
+
S 31.3462 50.5024 50.7833
|
| 14 |
+
S 31.2875 50.4593 50.7223
|
| 15 |
+
S 31.3316 50.3255 50.6846
|
| 16 |
+
S 31.3836 50.2723 50.7075
|
| 17 |
+
S 31.3883 50.3426 50.6339
|
| 18 |
+
S 31.3314 50.4431 50.5758
|
| 19 |
+
S 31.3957 50.4979 50.5167
|
| 20 |
+
S 31.4345 50.4799 50.5362
|
| 21 |
+
S 31.5178 50.4454 50.4845
|
| 22 |
+
S 31.6314 50.4702 50.5575
|
| 23 |
+
S 31.5531 50.4712 50.5505
|
| 24 |
+
S 31.5899 50.4837 50.5288
|
| 25 |
+
S 31.5339 50.5094 50.5241
|
| 26 |
+
S 31.5172 50.5278 50.5137
|
| 27 |
+
S 31.4926 50.4824 50.5577
|
| 28 |
+
S 31.4478 50.4176 50.6226
|
| 29 |
+
S 31.4808 50.3403 50.6143
|
| 30 |
+
S 31.5543 50.2987 50.6089
|
| 31 |
+
S 31.5217 50.3218 50.5551
|
| 32 |
+
S 31.5286 50.3086 50.4835
|
| 33 |
+
S 31.4843 50.3482 50.5108
|
| 34 |
+
S 31.5785 50.3913 50.5430
|
| 35 |
+
S 31.6317 50.3843 50.4716
|
| 36 |
+
S 31.6383 50.3811 50.4411
|
| 37 |
+
S 31.6772 50.4434 50.4768
|
| 38 |
+
S 31.5770 50.4788 50.4921
|
| 39 |
+
S 31.4363 50.5436 50.4884
|
| 40 |
+
S 31.4162 50.5738 50.3789
|
| 41 |
+
S 31.4017 50.5324 50.2984
|
| 42 |
+
S 31.3827 50.4872 50.2581
|
| 43 |
+
S 31.4248 50.5088 50.3397
|
| 44 |
+
S 31.3419 50.5159 50.4439
|
| 45 |
+
S 31.3060 50.5152 50.4754
|
| 46 |
+
S 31.3877 50.4844 50.5514
|
| 47 |
+
S 31.4456 50.5340 50.5285
|
| 48 |
+
S 31.4614 50.4656 50.4217
|
| 49 |
+
S 31.4933 50.4421 50.3428
|
| 50 |
+
S 31.5273 50.4443 50.3037
|
| 51 |
+
S 31.5350 50.3983 50.3403
|
| 52 |
+
S 31.5745 50.3863 50.4764
|
| 53 |
+
S 31.5938 50.4243 50.6065
|
| 54 |
+
S 31.6463 50.4893 50.7117
|
| 55 |
+
S 31.6067 50.4654 50.5982
|
| 56 |
+
S 31.4514 50.3864 50.5658
|
| 57 |
+
S 31.2851 50.3316 50.5524
|
| 58 |
+
S 31.2590 50.3566 50.5637
|
| 59 |
+
S 31.3098 50.3448 50.5888
|
| 60 |
+
S 31.2930 50.3495 50.5844
|
| 61 |
+
S 31.2207 50.3926 50.5655
|
| 62 |
+
S 30.9910 50.4377 50.4862
|
| 63 |
+
S 30.7662 50.4825 50.4110
|
| 64 |
+
S 30.5566 50.5391 50.3571
|
| 65 |
+
S 30.2548 50.6292 50.3334
|
| 66 |
+
S 29.9909 50.7291 50.2860
|
| 67 |
+
S 29.8452 50.7924 50.2675
|
| 68 |
+
S 29.7433 50.7720 50.3733
|
| 69 |
+
S 29.7050 50.7817 50.4752
|
| 70 |
+
S 29.7677 50.8059 50.4600
|
| 71 |
+
S 29.7339 50.8234 50.4535
|
| 72 |
+
S 29.6290 50.8423 50.4100
|
| 73 |
+
S 29.5577 50.9031 50.4005
|
| 74 |
+
S 29.5968 51.0803 50.3949
|
| 75 |
+
S 29.5615 51.1433 50.3731
|
| 76 |
+
S 29.5386 51.1640 50.2878
|
| 77 |
+
S 29.5830 51.2343 50.2719
|
| 78 |
+
S 29.7145 51.4077 50.2988
|
| 79 |
+
S 29.7530 51.5664 50.3670
|
| 80 |
+
S 29.7485 51.6429 50.3497
|
| 81 |
+
S 29.7265 51.6497 50.3558
|
| 82 |
+
S 29.6899 51.6570 50.3763
|
| 83 |
+
S 29.6925 51.6851 50.4369
|
| 84 |
+
S 29.6295 51.7380 50.4776
|
| 85 |
+
S 29.5263 51.7312 50.4582
|
| 86 |
+
S 29.4483 51.6499 50.4725
|
| 87 |
+
S 29.4357 51.4578 50.4391
|
| 88 |
+
S 29.4511 51.4267 50.4781
|
| 89 |
+
S 29.5428 51.5301 50.4914
|
| 90 |
+
S 29.5735 51.4830 50.4768
|
| 91 |
+
S 29.5729 51.4416 50.5465
|
| 92 |
+
S 29.5544 51.5203 50.4840
|
| 93 |
+
S 29.5599 51.6187 50.4014
|
| 94 |
+
S 29.5187 51.7978 50.4956
|
| 95 |
+
S 29.4300 51.8556 50.5268
|
| 96 |
+
S 29.2880 51.8153 50.4990
|
| 97 |
+
S 29.2188 51.7587 50.4473
|
| 98 |
+
S 29.1516 51.7102 50.4287
|
| 99 |
+
S 29.1173 51.6612 50.3242
|
| 100 |
+
S 28.9529 51.6596 50.2709
|
| 101 |
+
S 28.8216 51.6498 50.1341
|
| 102 |
+
S 28.7763 51.6336 50.0833
|
| 103 |
+
S 28.6823 51.6036 50.0919
|
| 104 |
+
S 28.6276 51.5703 50.1727
|
| 105 |
+
S 28.5777 51.6288 50.1498
|
| 106 |
+
S 28.5561 51.6204 50.1326
|
| 107 |
+
S 28.4785 51.6017 50.1718
|
| 108 |
+
S 28.4086 51.5521 50.2105
|
| 109 |
+
S 28.2949 51.4960 50.1995
|
2xbv_ligand_native_386/MCpath15.xyz
ADDED
|
@@ -0,0 +1,211 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
209
|
| 2 |
+
209
|
| 3 |
+
S 31.4991 50.5120 50.8597
|
| 4 |
+
S 31.4440 50.5458 50.8333
|
| 5 |
+
S 31.4393 50.5767 50.8430
|
| 6 |
+
S 31.4623 50.5313 50.8123
|
| 7 |
+
S 31.4494 50.4254 50.8298
|
| 8 |
+
S 31.4004 50.3273 50.8659
|
| 9 |
+
S 31.3246 50.2804 50.8105
|
| 10 |
+
S 31.3064 50.2854 50.7368
|
| 11 |
+
S 31.3405 50.3317 50.7396
|
| 12 |
+
S 31.3551 50.4866 50.8292
|
| 13 |
+
S 31.3332 50.6120 50.8345
|
| 14 |
+
S 31.3850 50.7114 50.7368
|
| 15 |
+
S 31.4160 50.7191 50.7399
|
| 16 |
+
S 31.4370 50.6872 50.7801
|
| 17 |
+
S 31.4951 50.6096 50.8118
|
| 18 |
+
S 31.4697 50.4900 50.7358
|
| 19 |
+
S 31.4514 50.4732 50.6172
|
| 20 |
+
S 31.3742 50.4236 50.5467
|
| 21 |
+
S 31.4304 50.4012 50.5411
|
| 22 |
+
S 31.5499 50.3213 50.5664
|
| 23 |
+
S 31.5743 50.2719 50.6593
|
| 24 |
+
S 31.5178 50.3562 50.6906
|
| 25 |
+
S 31.4308 50.3711 50.6141
|
| 26 |
+
S 31.4428 50.3383 50.5122
|
| 27 |
+
S 31.4585 50.3302 50.4716
|
| 28 |
+
S 31.3892 50.3716 50.4874
|
| 29 |
+
S 31.3732 50.4113 50.5803
|
| 30 |
+
S 31.4127 50.4399 50.6824
|
| 31 |
+
S 31.4801 50.4742 50.6710
|
| 32 |
+
S 31.5763 50.5908 50.6345
|
| 33 |
+
S 31.6803 50.5657 50.5204
|
| 34 |
+
S 31.7048 50.5075 50.4708
|
| 35 |
+
S 31.5516 50.4603 50.4376
|
| 36 |
+
S 31.5833 50.4681 50.4680
|
| 37 |
+
S 31.6132 50.5065 50.4471
|
| 38 |
+
S 31.5919 50.5929 50.4508
|
| 39 |
+
S 31.5258 50.6137 50.4864
|
| 40 |
+
S 31.4569 50.6265 50.5131
|
| 41 |
+
S 31.5004 50.5363 50.4524
|
| 42 |
+
S 31.5868 50.4745 50.3916
|
| 43 |
+
S 31.4360 50.4767 50.3883
|
| 44 |
+
S 31.3609 50.5235 50.3823
|
| 45 |
+
S 31.3968 50.5881 50.4088
|
| 46 |
+
S 31.3539 50.5730 50.4600
|
| 47 |
+
S 31.3421 50.5561 50.4155
|
| 48 |
+
S 31.3054 50.6166 50.3522
|
| 49 |
+
S 31.2760 50.6497 50.3763
|
| 50 |
+
S 31.2621 50.5911 50.3530
|
| 51 |
+
S 31.2302 50.5670 50.3250
|
| 52 |
+
S 31.3140 50.5736 50.2975
|
| 53 |
+
S 31.4637 50.4987 50.3434
|
| 54 |
+
S 31.4527 50.4296 50.3493
|
| 55 |
+
S 31.4018 50.4152 50.3551
|
| 56 |
+
S 31.3542 50.4572 50.4683
|
| 57 |
+
S 31.3144 50.4338 50.4380
|
| 58 |
+
S 31.3094 50.4457 50.4271
|
| 59 |
+
S 31.4395 50.4513 50.3212
|
| 60 |
+
S 31.5200 50.4666 50.3414
|
| 61 |
+
S 31.5190 50.5434 50.3846
|
| 62 |
+
S 31.5459 50.5708 50.4207
|
| 63 |
+
S 31.5868 50.4891 50.4993
|
| 64 |
+
S 31.6286 50.4013 50.5705
|
| 65 |
+
S 31.6118 50.3964 50.5603
|
| 66 |
+
S 31.5418 50.4319 50.5121
|
| 67 |
+
S 31.4401 50.4906 50.4524
|
| 68 |
+
S 31.4110 50.5620 50.4820
|
| 69 |
+
S 31.4132 50.5305 50.5088
|
| 70 |
+
S 31.4565 50.4967 50.5906
|
| 71 |
+
S 31.4505 50.4716 50.6057
|
| 72 |
+
S 31.4955 50.4299 50.6202
|
| 73 |
+
S 31.5572 50.4760 50.6413
|
| 74 |
+
S 31.5672 50.5459 50.6565
|
| 75 |
+
S 31.6057 50.5554 50.6273
|
| 76 |
+
S 31.6380 50.4483 50.5749
|
| 77 |
+
S 31.6840 50.3590 50.6418
|
| 78 |
+
S 31.6823 50.3109 50.6922
|
| 79 |
+
S 31.6932 50.3226 50.7384
|
| 80 |
+
S 31.6484 50.4271 50.6735
|
| 81 |
+
S 31.5903 50.5132 50.6326
|
| 82 |
+
S 31.4605 50.5555 50.6365
|
| 83 |
+
S 31.4475 50.4768 50.6904
|
| 84 |
+
S 31.5052 50.4694 50.7307
|
| 85 |
+
S 31.4710 50.4670 50.7325
|
| 86 |
+
S 31.4349 50.4317 50.7277
|
| 87 |
+
S 31.3034 50.2702 50.6301
|
| 88 |
+
S 31.3168 50.2625 50.5314
|
| 89 |
+
S 31.4031 50.1943 50.5493
|
| 90 |
+
S 31.4473 50.2350 50.5346
|
| 91 |
+
S 31.4524 50.3040 50.4709
|
| 92 |
+
S 31.4312 50.4051 50.4468
|
| 93 |
+
S 31.3449 50.5541 50.4636
|
| 94 |
+
S 31.2914 50.6876 50.5515
|
| 95 |
+
S 31.2279 50.8584 50.6315
|
| 96 |
+
S 30.9646 50.8800 50.5756
|
| 97 |
+
S 30.3617 50.8864 50.5312
|
| 98 |
+
S 29.9041 50.9318 50.3533
|
| 99 |
+
S 29.6281 50.9726 50.3041
|
| 100 |
+
S 29.3162 51.0551 50.3285
|
| 101 |
+
S 29.1519 51.1684 50.3401
|
| 102 |
+
S 29.2545 51.1556 50.4017
|
| 103 |
+
S 29.3352 51.0938 50.4570
|
| 104 |
+
S 29.4405 51.0721 50.5142
|
| 105 |
+
S 29.5199 51.1578 50.6137
|
| 106 |
+
S 29.6306 51.2245 50.6690
|
| 107 |
+
S 29.6869 51.2511 50.6635
|
| 108 |
+
S 29.6960 51.3359 50.6339
|
| 109 |
+
S 29.5894 51.4293 50.5848
|
| 110 |
+
S 29.4193 51.4568 50.4355
|
| 111 |
+
S 29.3100 51.5095 50.3597
|
| 112 |
+
S 29.2889 51.5384 50.1943
|
| 113 |
+
S 29.2435 51.5968 50.0761
|
| 114 |
+
S 29.1823 51.6390 50.0083
|
| 115 |
+
S 29.2144 51.5968 49.9441
|
| 116 |
+
S 29.1684 51.5465 49.9055
|
| 117 |
+
S 29.1807 51.5295 49.8469
|
| 118 |
+
S 29.2492 51.5332 49.8241
|
| 119 |
+
S 29.2819 51.4752 49.8308
|
| 120 |
+
S 29.3493 51.4225 49.7659
|
| 121 |
+
S 29.4169 51.3967 49.5814
|
| 122 |
+
S 29.4604 51.4180 49.4229
|
| 123 |
+
S 29.5284 51.4490 49.1969
|
| 124 |
+
S 29.5667 51.6227 49.0500
|
| 125 |
+
S 29.5738 51.8162 48.8496
|
| 126 |
+
S 29.5848 51.9630 48.6947
|
| 127 |
+
S 29.7258 52.0800 48.6436
|
| 128 |
+
S 29.8468 52.1537 48.6840
|
| 129 |
+
S 29.9525 52.1759 48.7649
|
| 130 |
+
S 29.9868 52.1532 48.7949
|
| 131 |
+
S 30.0271 52.0829 48.8705
|
| 132 |
+
S 29.9729 52.0324 48.9216
|
| 133 |
+
S 29.9607 52.0044 48.9310
|
| 134 |
+
S 30.0335 51.9856 48.9068
|
| 135 |
+
S 30.0265 51.9454 48.8945
|
| 136 |
+
S 30.0328 51.9171 48.8461
|
| 137 |
+
S 30.0686 51.8974 48.7587
|
| 138 |
+
S 30.1300 51.9202 48.6650
|
| 139 |
+
S 30.1598 51.9505 48.5424
|
| 140 |
+
S 30.1821 52.0279 48.4572
|
| 141 |
+
S 30.2036 52.0731 48.5074
|
| 142 |
+
S 30.2904 52.1229 48.6306
|
| 143 |
+
S 30.4425 52.2794 48.6998
|
| 144 |
+
S 30.6266 52.4772 48.6776
|
| 145 |
+
S 30.7281 52.6135 48.7019
|
| 146 |
+
S 30.8791 52.7942 48.7072
|
| 147 |
+
S 31.0074 52.9767 48.6581
|
| 148 |
+
S 31.0136 53.0815 48.6719
|
| 149 |
+
S 31.0433 53.0943 48.7947
|
| 150 |
+
S 31.1026 53.0984 48.8745
|
| 151 |
+
S 31.0997 53.1388 48.8935
|
| 152 |
+
S 31.0130 53.0345 48.8154
|
| 153 |
+
S 30.9888 52.9239 48.6719
|
| 154 |
+
S 30.9707 52.8850 48.5068
|
| 155 |
+
S 30.9234 52.8876 48.4401
|
| 156 |
+
S 30.7881 52.9203 48.4429
|
| 157 |
+
S 30.7817 53.0273 48.4569
|
| 158 |
+
S 30.8007 53.1386 48.5018
|
| 159 |
+
S 30.7431 53.1975 48.4998
|
| 160 |
+
S 30.7432 53.3397 48.4718
|
| 161 |
+
S 30.7777 53.4703 48.3970
|
| 162 |
+
S 30.8188 53.6299 48.3755
|
| 163 |
+
S 30.8981 53.7146 48.3880
|
| 164 |
+
S 30.9375 53.8185 48.4096
|
| 165 |
+
S 30.8759 53.8315 48.4465
|
| 166 |
+
S 30.7911 53.9032 48.5148
|
| 167 |
+
S 30.7782 53.9045 48.5405
|
| 168 |
+
S 30.8462 53.8748 48.4747
|
| 169 |
+
S 30.9059 53.8427 48.4705
|
| 170 |
+
S 30.9231 53.7683 48.4239
|
| 171 |
+
S 30.8587 53.6249 48.4402
|
| 172 |
+
S 30.7322 53.5452 48.4923
|
| 173 |
+
S 30.7178 53.5266 48.4420
|
| 174 |
+
S 30.5986 53.5554 48.3442
|
| 175 |
+
S 30.4322 53.5930 48.2747
|
| 176 |
+
S 30.3754 53.6321 48.2542
|
| 177 |
+
S 30.3668 53.7104 48.2650
|
| 178 |
+
S 30.4116 53.7582 48.3254
|
| 179 |
+
S 30.4057 53.8472 48.4178
|
| 180 |
+
S 30.5004 53.9185 48.4444
|
| 181 |
+
S 30.4676 54.0052 48.4289
|
| 182 |
+
S 30.5405 54.1351 48.3782
|
| 183 |
+
S 30.6465 54.2948 48.3916
|
| 184 |
+
S 30.6348 54.5099 48.3823
|
| 185 |
+
S 30.5317 54.6512 48.3892
|
| 186 |
+
S 30.4226 54.7172 48.3496
|
| 187 |
+
S 30.1666 54.7804 48.3046
|
| 188 |
+
S 29.8734 54.7917 48.2983
|
| 189 |
+
S 29.7386 54.9400 48.3472
|
| 190 |
+
S 29.7097 54.9749 48.3639
|
| 191 |
+
S 29.6553 54.9417 48.3814
|
| 192 |
+
S 29.5808 54.9771 48.4009
|
| 193 |
+
S 29.4563 55.0190 48.3960
|
| 194 |
+
S 29.3031 54.9570 48.3829
|
| 195 |
+
S 29.2933 54.9540 48.3365
|
| 196 |
+
S 29.2322 54.9536 48.3741
|
| 197 |
+
S 29.1784 54.9313 48.4137
|
| 198 |
+
S 29.0614 54.7936 48.4651
|
| 199 |
+
S 28.8187 54.5755 48.4711
|
| 200 |
+
S 28.6742 54.3933 48.3971
|
| 201 |
+
S 28.5279 54.2612 48.4083
|
| 202 |
+
S 28.4902 54.2060 48.3916
|
| 203 |
+
S 28.4583 54.0937 48.4534
|
| 204 |
+
S 28.3353 54.0468 48.5141
|
| 205 |
+
S 28.2375 54.0204 48.4882
|
| 206 |
+
S 28.3023 54.0929 48.4186
|
| 207 |
+
S 28.3362 54.2339 48.4026
|
| 208 |
+
S 28.3270 54.3279 48.4040
|
| 209 |
+
S 28.2649 54.4530 48.4534
|
| 210 |
+
S 28.2924 54.5458 48.4062
|
| 211 |
+
S 28.2120 54.5993 48.4075
|
2xbv_ligand_native_386/MCpath16.xyz
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
92
|
| 2 |
+
92
|
| 3 |
+
S 31.3590 50.6265 50.6040
|
| 4 |
+
S 31.3786 50.6517 50.6952
|
| 5 |
+
S 31.4291 50.6188 50.7488
|
| 6 |
+
S 31.5606 50.5466 50.7704
|
| 7 |
+
S 31.5953 50.5212 50.7832
|
| 8 |
+
S 31.5449 50.5564 50.7653
|
| 9 |
+
S 31.5843 50.5817 50.6951
|
| 10 |
+
S 31.6164 50.6184 50.5624
|
| 11 |
+
S 31.6062 50.6437 50.4855
|
| 12 |
+
S 31.5542 50.5890 50.5197
|
| 13 |
+
S 31.5391 50.5287 50.6399
|
| 14 |
+
S 31.5736 50.4217 50.6738
|
| 15 |
+
S 31.5762 50.4079 50.7509
|
| 16 |
+
S 31.5505 50.4120 50.7017
|
| 17 |
+
S 31.5373 50.4505 50.6172
|
| 18 |
+
S 31.5637 50.4288 50.5953
|
| 19 |
+
S 31.5830 50.4525 50.6703
|
| 20 |
+
S 31.6201 50.5345 50.7187
|
| 21 |
+
S 31.6351 50.5555 50.7484
|
| 22 |
+
S 31.5910 50.6063 50.7560
|
| 23 |
+
S 31.5873 50.5615 50.7241
|
| 24 |
+
S 31.5880 50.5258 50.6157
|
| 25 |
+
S 31.4897 50.5175 50.3766
|
| 26 |
+
S 31.4710 50.4426 50.2345
|
| 27 |
+
S 31.4992 50.3980 50.2507
|
| 28 |
+
S 31.5795 50.2952 50.3088
|
| 29 |
+
S 31.5938 50.2147 50.4053
|
| 30 |
+
S 31.4773 50.1582 50.3764
|
| 31 |
+
S 31.4644 50.2265 50.3866
|
| 32 |
+
S 31.5111 50.3575 50.3862
|
| 33 |
+
S 31.4738 50.4201 50.4051
|
| 34 |
+
S 31.4402 50.4942 50.3482
|
| 35 |
+
S 31.4411 50.6103 50.3574
|
| 36 |
+
S 31.5541 50.6859 50.3768
|
| 37 |
+
S 31.5676 50.6656 50.3940
|
| 38 |
+
S 31.5599 50.6085 50.4177
|
| 39 |
+
S 31.5514 50.5470 50.4801
|
| 40 |
+
S 31.5690 50.4665 50.4789
|
| 41 |
+
S 31.5945 50.4176 50.5765
|
| 42 |
+
S 31.5928 50.4089 50.5937
|
| 43 |
+
S 31.5544 50.3496 50.6157
|
| 44 |
+
S 31.5390 50.2595 50.6434
|
| 45 |
+
S 31.5060 50.1187 50.5918
|
| 46 |
+
S 31.4847 50.1741 50.5673
|
| 47 |
+
S 31.5243 50.1863 50.4533
|
| 48 |
+
S 31.5746 50.3125 50.3367
|
| 49 |
+
S 31.6062 50.4059 50.2834
|
| 50 |
+
S 31.6495 50.5538 50.2932
|
| 51 |
+
S 31.6699 50.5789 50.3243
|
| 52 |
+
S 31.6701 50.5386 50.3737
|
| 53 |
+
S 31.5481 50.5567 50.4570
|
| 54 |
+
S 31.4933 50.6485 50.5737
|
| 55 |
+
S 31.3050 50.7035 50.6576
|
| 56 |
+
S 31.2347 50.6569 50.6664
|
| 57 |
+
S 31.1089 50.5563 50.6206
|
| 58 |
+
S 30.7894 50.4931 50.5711
|
| 59 |
+
S 30.3901 50.4822 50.5012
|
| 60 |
+
S 30.1087 50.5381 50.5245
|
| 61 |
+
S 29.9481 50.5297 50.5933
|
| 62 |
+
S 29.8084 50.4657 50.6078
|
| 63 |
+
S 29.7173 50.4657 50.5580
|
| 64 |
+
S 29.7019 50.4837 50.4383
|
| 65 |
+
S 29.7036 50.5643 50.3198
|
| 66 |
+
S 29.7119 50.7140 50.2759
|
| 67 |
+
S 29.7149 50.7641 50.1502
|
| 68 |
+
S 29.7388 50.8863 50.1469
|
| 69 |
+
S 29.7304 50.9218 50.1461
|
| 70 |
+
S 29.8176 50.9446 50.1357
|
| 71 |
+
S 29.8313 51.0203 50.2004
|
| 72 |
+
S 29.7844 51.1831 50.1697
|
| 73 |
+
S 29.7177 51.2852 50.1138
|
| 74 |
+
S 29.6633 51.3891 50.0358
|
| 75 |
+
S 29.5501 51.4420 50.0438
|
| 76 |
+
S 29.5555 51.4398 50.0433
|
| 77 |
+
S 29.5181 51.4623 50.0334
|
| 78 |
+
S 29.3355 51.5536 50.0648
|
| 79 |
+
S 29.2018 51.5427 50.0208
|
| 80 |
+
S 29.0246 51.5012 50.0750
|
| 81 |
+
S 28.9294 51.5493 50.1415
|
| 82 |
+
S 28.8387 51.5627 50.1758
|
| 83 |
+
S 28.7943 51.6580 50.0893
|
| 84 |
+
S 28.7185 51.7438 50.1167
|
| 85 |
+
S 28.6929 51.8119 50.1718
|
| 86 |
+
S 28.7248 51.7977 50.0270
|
| 87 |
+
S 28.7464 51.8377 49.9410
|
| 88 |
+
S 28.7352 51.8002 49.8427
|
| 89 |
+
S 28.7831 51.7046 49.7549
|
| 90 |
+
S 28.7405 51.5125 49.6890
|
| 91 |
+
S 28.6247 51.3620 49.5636
|
| 92 |
+
S 28.6230 51.3075 49.3426
|
| 93 |
+
S 28.6056 51.3619 49.2132
|
| 94 |
+
S 28.5069 51.4673 48.9798
|
2xbv_ligand_native_386/MCpath17.xyz
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
76
|
| 2 |
+
76
|
| 3 |
+
S 31.5888 50.5328 50.7254
|
| 4 |
+
S 31.5181 50.5261 50.6940
|
| 5 |
+
S 31.5371 50.4750 50.6599
|
| 6 |
+
S 31.6084 50.4541 50.6348
|
| 7 |
+
S 31.6404 50.4525 50.6787
|
| 8 |
+
S 31.6556 50.5165 50.6021
|
| 9 |
+
S 31.6707 50.6077 50.6243
|
| 10 |
+
S 31.6870 50.6273 50.5834
|
| 11 |
+
S 31.6737 50.6283 50.5546
|
| 12 |
+
S 31.6549 50.5639 50.5154
|
| 13 |
+
S 31.6738 50.5120 50.5630
|
| 14 |
+
S 31.7273 50.4691 50.6018
|
| 15 |
+
S 31.6766 50.4338 50.6026
|
| 16 |
+
S 31.6071 50.4457 50.5844
|
| 17 |
+
S 31.5840 50.4490 50.6021
|
| 18 |
+
S 31.5564 50.4562 50.6404
|
| 19 |
+
S 31.5805 50.4355 50.7307
|
| 20 |
+
S 31.5129 50.4615 50.7115
|
| 21 |
+
S 31.4111 50.4225 50.6736
|
| 22 |
+
S 31.3862 50.4233 50.5597
|
| 23 |
+
S 31.3034 50.3765 50.4790
|
| 24 |
+
S 31.2355 50.3526 50.4444
|
| 25 |
+
S 31.2724 50.3485 50.4205
|
| 26 |
+
S 31.3502 50.3403 50.3250
|
| 27 |
+
S 31.3248 50.3212 50.3719
|
| 28 |
+
S 31.1699 50.3622 50.4200
|
| 29 |
+
S 31.0654 50.4348 50.4096
|
| 30 |
+
S 31.0223 50.5272 50.4102
|
| 31 |
+
S 30.9475 50.6106 50.3786
|
| 32 |
+
S 30.8048 50.5775 50.3097
|
| 33 |
+
S 30.6065 50.4955 50.3012
|
| 34 |
+
S 30.4811 50.4401 50.2984
|
| 35 |
+
S 30.3751 50.4489 50.3458
|
| 36 |
+
S 30.4197 50.4578 50.4826
|
| 37 |
+
S 30.3985 50.5091 50.5304
|
| 38 |
+
S 30.4136 50.5602 50.5527
|
| 39 |
+
S 30.4119 50.5057 50.4357
|
| 40 |
+
S 30.4505 50.5407 50.3045
|
| 41 |
+
S 30.4515 50.5754 50.3016
|
| 42 |
+
S 30.3616 50.6347 50.3282
|
| 43 |
+
S 30.3171 50.6296 50.2341
|
| 44 |
+
S 30.3122 50.6787 50.2063
|
| 45 |
+
S 30.2520 50.6759 50.2112
|
| 46 |
+
S 30.2334 50.6440 50.2039
|
| 47 |
+
S 30.2077 50.6577 50.1625
|
| 48 |
+
S 30.1230 50.6340 50.1911
|
| 49 |
+
S 30.0510 50.7262 50.2796
|
| 50 |
+
S 29.9495 50.7999 50.3843
|
| 51 |
+
S 29.8622 50.8345 50.3881
|
| 52 |
+
S 29.7817 50.8421 50.3478
|
| 53 |
+
S 29.7762 50.8415 50.2957
|
| 54 |
+
S 29.7606 50.7832 50.3100
|
| 55 |
+
S 29.6342 50.7681 50.2872
|
| 56 |
+
S 29.4402 50.7637 50.2510
|
| 57 |
+
S 29.3058 50.7015 50.1101
|
| 58 |
+
S 29.2586 50.7318 50.0346
|
| 59 |
+
S 29.3159 50.7656 49.9322
|
| 60 |
+
S 29.3068 50.8101 49.7959
|
| 61 |
+
S 29.3895 50.8559 49.6737
|
| 62 |
+
S 29.4213 50.8179 49.5044
|
| 63 |
+
S 29.3869 50.8065 49.3890
|
| 64 |
+
S 29.3222 50.8564 49.2231
|
| 65 |
+
S 29.2448 50.8820 49.0341
|
| 66 |
+
S 29.2207 50.8568 48.8716
|
| 67 |
+
S 29.3759 50.7826 48.7821
|
| 68 |
+
S 29.5479 50.6834 48.6549
|
| 69 |
+
S 29.6721 50.6710 48.6213
|
| 70 |
+
S 29.7655 50.7265 48.4146
|
| 71 |
+
S 29.8106 50.7874 48.2999
|
| 72 |
+
S 29.7989 50.7810 48.1282
|
| 73 |
+
S 29.7127 50.8003 48.0564
|
| 74 |
+
S 29.6504 50.7304 48.0599
|
| 75 |
+
S 29.6284 50.6644 48.0665
|
| 76 |
+
S 29.6544 50.5648 48.0622
|
| 77 |
+
S 29.6370 50.3936 47.9974
|
| 78 |
+
S 29.6360 50.3855 47.9254
|
2xbv_ligand_native_386/MCpath18.xyz
ADDED
|
@@ -0,0 +1,183 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
181
|
| 2 |
+
181
|
| 3 |
+
S 31.4906 50.6129 50.4996
|
| 4 |
+
S 31.5376 50.7341 50.5401
|
| 5 |
+
S 31.5464 50.8144 50.5559
|
| 6 |
+
S 31.5774 50.7572 50.5625
|
| 7 |
+
S 31.6554 50.6449 50.5277
|
| 8 |
+
S 31.7332 50.6853 50.5371
|
| 9 |
+
S 31.7380 50.7040 50.5849
|
| 10 |
+
S 31.7166 50.7653 50.5299
|
| 11 |
+
S 31.6304 50.7838 50.4713
|
| 12 |
+
S 31.6243 50.7259 50.3613
|
| 13 |
+
S 31.6216 50.6435 50.3440
|
| 14 |
+
S 31.5685 50.6378 50.4285
|
| 15 |
+
S 31.5500 50.6729 50.4883
|
| 16 |
+
S 31.5210 50.7090 50.5731
|
| 17 |
+
S 31.5195 50.6843 50.6803
|
| 18 |
+
S 31.4939 50.6590 50.7676
|
| 19 |
+
S 31.5075 50.5481 50.8591
|
| 20 |
+
S 31.5768 50.4328 50.8712
|
| 21 |
+
S 31.5916 50.4657 50.7713
|
| 22 |
+
S 31.5169 50.5412 50.6516
|
| 23 |
+
S 31.3961 50.5770 50.5718
|
| 24 |
+
S 31.3556 50.5853 50.5211
|
| 25 |
+
S 31.3880 50.5855 50.6094
|
| 26 |
+
S 31.3857 50.5332 50.6182
|
| 27 |
+
S 31.4991 50.5026 50.6066
|
| 28 |
+
S 31.6147 50.4412 50.6161
|
| 29 |
+
S 31.6808 50.4267 50.5884
|
| 30 |
+
S 31.6621 50.4208 50.5855
|
| 31 |
+
S 31.5895 50.4669 50.5752
|
| 32 |
+
S 31.6027 50.5130 50.5982
|
| 33 |
+
S 31.6219 50.5232 50.6388
|
| 34 |
+
S 31.7259 50.5082 50.5924
|
| 35 |
+
S 31.8002 50.4264 50.6650
|
| 36 |
+
S 31.8426 50.4051 50.7480
|
| 37 |
+
S 31.7828 50.3890 50.7556
|
| 38 |
+
S 31.6760 50.4615 50.6556
|
| 39 |
+
S 31.5873 50.4647 50.5406
|
| 40 |
+
S 31.6186 50.5880 50.4092
|
| 41 |
+
S 31.5935 50.7048 50.3359
|
| 42 |
+
S 31.5646 50.6685 50.3408
|
| 43 |
+
S 31.5163 50.6556 50.3426
|
| 44 |
+
S 31.4400 50.6288 50.3784
|
| 45 |
+
S 31.3218 50.6531 50.2994
|
| 46 |
+
S 31.1503 50.6888 50.3864
|
| 47 |
+
S 31.0254 50.7105 50.4077
|
| 48 |
+
S 30.8750 50.7441 50.3635
|
| 49 |
+
S 30.6729 50.7317 50.2733
|
| 50 |
+
S 30.3835 50.6966 50.2212
|
| 51 |
+
S 30.1484 50.6860 50.1528
|
| 52 |
+
S 30.0042 50.7592 50.1105
|
| 53 |
+
S 29.8909 50.8505 50.1362
|
| 54 |
+
S 29.8867 50.9440 50.1423
|
| 55 |
+
S 29.9823 51.1126 50.1514
|
| 56 |
+
S 30.0626 51.2237 50.2334
|
| 57 |
+
S 30.1371 51.1921 50.3731
|
| 58 |
+
S 30.2646 51.1812 50.4198
|
| 59 |
+
S 30.3411 51.3171 50.4266
|
| 60 |
+
S 30.4145 51.3773 50.4408
|
| 61 |
+
S 30.4482 51.4973 50.3724
|
| 62 |
+
S 30.3587 51.6415 50.3134
|
| 63 |
+
S 30.2115 51.7995 50.2469
|
| 64 |
+
S 30.1359 51.9176 50.2426
|
| 65 |
+
S 30.1639 51.8399 50.2358
|
| 66 |
+
S 30.0787 51.7034 50.2385
|
| 67 |
+
S 29.9566 51.6415 50.2830
|
| 68 |
+
S 29.8256 51.5385 50.3344
|
| 69 |
+
S 29.7270 51.4845 50.3860
|
| 70 |
+
S 29.6003 51.4669 50.4502
|
| 71 |
+
S 29.5286 51.5033 50.4311
|
| 72 |
+
S 29.5131 51.5486 50.4499
|
| 73 |
+
S 29.4457 51.6124 50.4175
|
| 74 |
+
S 29.4133 51.6943 50.2680
|
| 75 |
+
S 29.3557 51.7386 50.1575
|
| 76 |
+
S 29.3214 51.6602 50.0395
|
| 77 |
+
S 29.2910 51.5926 50.0424
|
| 78 |
+
S 29.3247 51.5442 49.9788
|
| 79 |
+
S 29.2988 51.5177 49.9061
|
| 80 |
+
S 29.2326 51.5151 49.7847
|
| 81 |
+
S 29.2097 51.4045 49.5881
|
| 82 |
+
S 29.2890 51.3001 49.3994
|
| 83 |
+
S 29.4034 51.2953 49.2238
|
| 84 |
+
S 29.4387 51.3864 49.0362
|
| 85 |
+
S 29.4478 51.3793 48.8161
|
| 86 |
+
S 29.4970 51.4003 48.7319
|
| 87 |
+
S 29.5557 51.4649 48.7286
|
| 88 |
+
S 29.5453 51.4988 48.6621
|
| 89 |
+
S 29.5252 51.5291 48.6495
|
| 90 |
+
S 29.5060 51.5836 48.7067
|
| 91 |
+
S 29.6018 51.5786 48.7393
|
| 92 |
+
S 29.7312 51.4439 48.7086
|
| 93 |
+
S 29.7939 51.2857 48.5856
|
| 94 |
+
S 29.7912 51.2304 48.5349
|
| 95 |
+
S 29.7867 51.2396 48.4626
|
| 96 |
+
S 29.7454 51.2611 48.5066
|
| 97 |
+
S 29.7377 51.2531 48.5108
|
| 98 |
+
S 29.8087 51.1431 48.4060
|
| 99 |
+
S 29.8174 51.1248 48.3217
|
| 100 |
+
S 29.8430 51.1923 48.2594
|
| 101 |
+
S 29.9326 51.2919 48.1932
|
| 102 |
+
S 29.9005 51.3674 48.1625
|
| 103 |
+
S 29.8446 51.5235 48.0339
|
| 104 |
+
S 29.8622 51.7192 47.9150
|
| 105 |
+
S 29.9387 51.8459 47.8917
|
| 106 |
+
S 29.8614 51.9111 47.8330
|
| 107 |
+
S 29.8603 51.9124 47.8165
|
| 108 |
+
S 29.8214 51.9219 47.7981
|
| 109 |
+
S 29.7786 51.9729 47.7343
|
| 110 |
+
S 29.7048 52.1214 47.6676
|
| 111 |
+
S 29.6806 52.3463 47.6231
|
| 112 |
+
S 29.6057 52.5271 47.5598
|
| 113 |
+
S 29.5877 52.6442 47.5671
|
| 114 |
+
S 29.6237 52.6553 47.4524
|
| 115 |
+
S 29.6786 52.6752 47.3243
|
| 116 |
+
S 29.6744 52.7474 47.2368
|
| 117 |
+
S 29.6008 52.8170 47.1692
|
| 118 |
+
S 29.4617 52.8698 47.0875
|
| 119 |
+
S 29.3611 52.9631 47.0514
|
| 120 |
+
S 29.2803 53.0974 47.0909
|
| 121 |
+
S 29.1819 53.1667 47.1729
|
| 122 |
+
S 29.1007 53.1517 47.2548
|
| 123 |
+
S 29.0349 53.1847 47.2473
|
| 124 |
+
S 28.9818 53.2096 47.2127
|
| 125 |
+
S 28.9378 53.2836 47.1797
|
| 126 |
+
S 28.8574 53.4546 47.1728
|
| 127 |
+
S 28.8307 53.5766 47.2485
|
| 128 |
+
S 28.8480 53.7305 47.2308
|
| 129 |
+
S 28.7774 53.8100 47.1563
|
| 130 |
+
S 28.6512 53.8365 47.1557
|
| 131 |
+
S 28.6130 53.8014 47.1676
|
| 132 |
+
S 28.5606 53.7103 47.2167
|
| 133 |
+
S 28.5172 53.6931 47.2653
|
| 134 |
+
S 28.4709 53.7034 47.3194
|
| 135 |
+
S 28.3747 53.7775 47.3813
|
| 136 |
+
S 28.2872 53.8047 47.3806
|
| 137 |
+
S 28.2814 53.8726 47.3905
|
| 138 |
+
S 28.3758 53.9260 47.5207
|
| 139 |
+
S 28.4942 54.0088 47.5752
|
| 140 |
+
S 28.4861 54.1349 47.4936
|
| 141 |
+
S 28.4620 54.2539 47.5154
|
| 142 |
+
S 28.4411 54.3423 47.4698
|
| 143 |
+
S 28.4416 54.4477 47.5006
|
| 144 |
+
S 28.4976 54.5587 47.4811
|
| 145 |
+
S 28.5804 54.6605 47.4656
|
| 146 |
+
S 28.5974 54.6486 47.4186
|
| 147 |
+
S 28.5623 54.6611 47.3280
|
| 148 |
+
S 28.4028 54.6369 47.2729
|
| 149 |
+
S 28.3186 54.6347 47.2450
|
| 150 |
+
S 28.4107 54.6041 47.3113
|
| 151 |
+
S 28.5405 54.5947 47.3559
|
| 152 |
+
S 28.6013 54.5480 47.3655
|
| 153 |
+
S 28.6344 54.5544 47.3587
|
| 154 |
+
S 28.6441 54.6603 47.3277
|
| 155 |
+
S 28.5673 54.7647 47.3317
|
| 156 |
+
S 28.5420 54.8389 47.2835
|
| 157 |
+
S 28.5502 54.9097 47.1768
|
| 158 |
+
S 28.4933 54.9495 47.1300
|
| 159 |
+
S 28.4481 54.9947 47.1333
|
| 160 |
+
S 28.4368 55.0497 47.1331
|
| 161 |
+
S 28.4413 55.1832 47.1661
|
| 162 |
+
S 28.4544 55.2795 47.2028
|
| 163 |
+
S 28.4215 55.4441 47.2577
|
| 164 |
+
S 28.4492 55.6493 47.2974
|
| 165 |
+
S 28.5554 55.8824 47.2796
|
| 166 |
+
S 28.5897 55.9715 47.3350
|
| 167 |
+
S 28.5037 56.0077 47.3855
|
| 168 |
+
S 28.4301 55.9782 47.4440
|
| 169 |
+
S 28.4557 55.9592 47.5388
|
| 170 |
+
S 28.5392 55.9692 47.5369
|
| 171 |
+
S 28.5916 55.9924 47.5322
|
| 172 |
+
S 28.6530 56.0378 47.4186
|
| 173 |
+
S 28.6965 56.0988 47.3321
|
| 174 |
+
S 28.6443 56.1556 47.3456
|
| 175 |
+
S 28.5553 56.1504 47.4229
|
| 176 |
+
S 28.4954 56.1926 47.5270
|
| 177 |
+
S 28.4418 56.2940 47.5603
|
| 178 |
+
S 28.4116 56.4835 47.5598
|
| 179 |
+
S 28.5139 56.7658 47.5914
|
| 180 |
+
S 28.4768 56.9276 47.4924
|
| 181 |
+
S 28.3782 57.0328 47.4221
|
| 182 |
+
S 28.3432 57.0820 47.3865
|
| 183 |
+
S 28.2350 57.1132 47.3155
|
2xbv_ligand_native_386/MCpath19.xyz
ADDED
|
@@ -0,0 +1,126 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
124
|
| 2 |
+
124
|
| 3 |
+
S 31.4005 50.3671 50.6223
|
| 4 |
+
S 31.4090 50.3567 50.6117
|
| 5 |
+
S 31.4452 50.2949 50.5640
|
| 6 |
+
S 31.5228 50.2586 50.5698
|
| 7 |
+
S 31.5367 50.2746 50.6167
|
| 8 |
+
S 31.5483 50.3729 50.6431
|
| 9 |
+
S 31.5436 50.5327 50.6525
|
| 10 |
+
S 31.5715 50.6231 50.6493
|
| 11 |
+
S 31.5276 50.5588 50.6196
|
| 12 |
+
S 31.4759 50.4984 50.5793
|
| 13 |
+
S 31.4294 50.4876 50.5565
|
| 14 |
+
S 31.4632 50.4681 50.5833
|
| 15 |
+
S 31.5388 50.4225 50.5801
|
| 16 |
+
S 31.5512 50.4328 50.5818
|
| 17 |
+
S 31.5621 50.4540 50.6247
|
| 18 |
+
S 31.5872 50.5445 50.6983
|
| 19 |
+
S 31.6118 50.6200 50.6302
|
| 20 |
+
S 31.6026 50.6525 50.4804
|
| 21 |
+
S 31.5459 50.5599 50.4876
|
| 22 |
+
S 31.4789 50.4303 50.5860
|
| 23 |
+
S 31.4412 50.4091 50.5590
|
| 24 |
+
S 31.4095 50.4971 50.5101
|
| 25 |
+
S 31.4291 50.5792 50.4720
|
| 26 |
+
S 31.4905 50.5858 50.4341
|
| 27 |
+
S 31.5600 50.5854 50.4429
|
| 28 |
+
S 31.6187 50.5353 50.4507
|
| 29 |
+
S 31.6249 50.5655 50.5349
|
| 30 |
+
S 31.6840 50.4698 50.6308
|
| 31 |
+
S 31.6954 50.3684 50.6608
|
| 32 |
+
S 31.6676 50.3397 50.6618
|
| 33 |
+
S 31.5965 50.4044 50.6903
|
| 34 |
+
S 31.5762 50.4774 50.6801
|
| 35 |
+
S 31.5515 50.5136 50.5878
|
| 36 |
+
S 31.4230 50.4633 50.5502
|
| 37 |
+
S 31.3243 50.4466 50.4990
|
| 38 |
+
S 31.2148 50.4070 50.5201
|
| 39 |
+
S 31.0500 50.5311 50.5619
|
| 40 |
+
S 30.8701 50.6037 50.6178
|
| 41 |
+
S 30.5755 50.5663 50.5994
|
| 42 |
+
S 30.3788 50.5896 50.4623
|
| 43 |
+
S 30.0772 50.5664 50.3774
|
| 44 |
+
S 29.9361 50.6693 50.3102
|
| 45 |
+
S 29.7973 50.7646 50.3191
|
| 46 |
+
S 29.7821 50.8835 50.2549
|
| 47 |
+
S 29.7955 50.9774 50.2738
|
| 48 |
+
S 29.8411 51.0458 50.1899
|
| 49 |
+
S 29.8228 51.0767 50.1697
|
| 50 |
+
S 29.8555 51.1548 50.2185
|
| 51 |
+
S 29.8459 51.2433 50.2371
|
| 52 |
+
S 29.9675 51.2620 50.2620
|
| 53 |
+
S 30.1267 51.2882 50.4244
|
| 54 |
+
S 30.1988 51.3105 50.4726
|
| 55 |
+
S 30.3205 51.3710 50.4426
|
| 56 |
+
S 30.3301 51.4301 50.5166
|
| 57 |
+
S 30.3580 51.5848 50.5203
|
| 58 |
+
S 30.3283 51.8042 50.4855
|
| 59 |
+
S 30.3501 51.9889 50.4867
|
| 60 |
+
S 30.3813 52.0308 50.4980
|
| 61 |
+
S 30.4240 52.0429 50.4836
|
| 62 |
+
S 30.4863 52.1060 50.3819
|
| 63 |
+
S 30.5322 52.2183 50.3663
|
| 64 |
+
S 30.5409 52.2281 50.2885
|
| 65 |
+
S 30.5175 52.2145 50.2738
|
| 66 |
+
S 30.5403 52.1849 50.3101
|
| 67 |
+
S 30.5531 52.0529 50.3562
|
| 68 |
+
S 30.5920 51.9693 50.3833
|
| 69 |
+
S 30.5953 51.9548 50.4270
|
| 70 |
+
S 30.6351 51.9330 50.4285
|
| 71 |
+
S 30.7163 51.9463 50.5100
|
| 72 |
+
S 30.8208 52.0585 50.5426
|
| 73 |
+
S 30.8148 52.0905 50.5377
|
| 74 |
+
S 30.7549 52.0303 50.5241
|
| 75 |
+
S 30.7814 52.0954 50.5724
|
| 76 |
+
S 30.7792 52.1656 50.5805
|
| 77 |
+
S 30.7090 52.2470 50.5368
|
| 78 |
+
S 30.5693 52.3165 50.4749
|
| 79 |
+
S 30.5048 52.3458 50.3796
|
| 80 |
+
S 30.5007 52.4728 50.2811
|
| 81 |
+
S 30.5007 52.5257 50.1947
|
| 82 |
+
S 30.4577 52.6453 50.1377
|
| 83 |
+
S 30.3967 52.7049 50.1045
|
| 84 |
+
S 30.3966 52.8386 50.1568
|
| 85 |
+
S 30.4888 52.9737 50.2777
|
| 86 |
+
S 30.5284 52.9144 50.4107
|
| 87 |
+
S 30.5469 52.8845 50.4238
|
| 88 |
+
S 30.5869 52.8447 50.3259
|
| 89 |
+
S 30.6063 52.8175 50.2242
|
| 90 |
+
S 30.5255 52.8318 50.0855
|
| 91 |
+
S 30.5001 52.8727 49.9637
|
| 92 |
+
S 30.4688 52.9500 49.7854
|
| 93 |
+
S 30.4620 53.1183 49.6050
|
| 94 |
+
S 30.5047 53.2745 49.4801
|
| 95 |
+
S 30.4943 53.2880 49.3400
|
| 96 |
+
S 30.4212 53.2573 49.1865
|
| 97 |
+
S 30.3538 53.2498 48.9559
|
| 98 |
+
S 30.3268 53.1770 48.7919
|
| 99 |
+
S 30.3912 53.1242 48.7247
|
| 100 |
+
S 30.4138 53.0432 48.7452
|
| 101 |
+
S 30.4314 53.0357 48.7950
|
| 102 |
+
S 30.4521 52.9986 48.7429
|
| 103 |
+
S 30.4476 52.9544 48.7409
|
| 104 |
+
S 30.2999 52.8886 48.7605
|
| 105 |
+
S 30.2009 52.7924 48.7899
|
| 106 |
+
S 30.0105 52.5854 48.8594
|
| 107 |
+
S 29.8707 52.4539 48.9132
|
| 108 |
+
S 29.7783 52.4626 48.9598
|
| 109 |
+
S 29.7200 52.4360 48.9203
|
| 110 |
+
S 29.6443 52.4305 48.8614
|
| 111 |
+
S 29.5850 52.4546 48.7791
|
| 112 |
+
S 29.5462 52.4588 48.7114
|
| 113 |
+
S 29.4836 52.4581 48.6841
|
| 114 |
+
S 29.3918 52.3771 48.5849
|
| 115 |
+
S 29.2140 52.3298 48.4422
|
| 116 |
+
S 29.1743 52.2933 48.2759
|
| 117 |
+
S 29.2496 52.3138 48.2713
|
| 118 |
+
S 29.3353 52.3867 48.1559
|
| 119 |
+
S 29.4098 52.3933 47.9754
|
| 120 |
+
S 29.4028 52.4334 47.8775
|
| 121 |
+
S 29.4177 52.5375 47.6460
|
| 122 |
+
S 29.3836 52.5779 47.4705
|
| 123 |
+
S 29.3566 52.5295 47.3272
|
| 124 |
+
S 29.3690 52.4821 47.2259
|
| 125 |
+
S 29.3368 52.4898 47.2421
|
| 126 |
+
S 29.2377 52.4491 47.2944
|
2xbv_ligand_native_386/MCpath2.xyz
ADDED
|
@@ -0,0 +1,261 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
259
|
| 2 |
+
259
|
| 3 |
+
S 31.7011 50.5386 50.5135
|
| 4 |
+
S 31.6245 50.5175 50.5396
|
| 5 |
+
S 31.6473 50.4782 50.5995
|
| 6 |
+
S 31.7289 50.4507 50.5313
|
| 7 |
+
S 31.7526 50.4113 50.4531
|
| 8 |
+
S 31.7938 50.4058 50.3468
|
| 9 |
+
S 31.7358 50.4341 50.4236
|
| 10 |
+
S 31.6574 50.4298 50.4627
|
| 11 |
+
S 31.6723 50.4078 50.5411
|
| 12 |
+
S 31.7453 50.3695 50.6153
|
| 13 |
+
S 31.7502 50.3831 50.6677
|
| 14 |
+
S 31.6394 50.4299 50.6978
|
| 15 |
+
S 31.5481 50.5393 50.7346
|
| 16 |
+
S 31.4779 50.5979 50.7844
|
| 17 |
+
S 31.4562 50.5727 50.7435
|
| 18 |
+
S 31.4412 50.4619 50.7170
|
| 19 |
+
S 31.4905 50.4572 50.6844
|
| 20 |
+
S 31.4874 50.4171 50.6182
|
| 21 |
+
S 31.4390 50.3692 50.6273
|
| 22 |
+
S 31.3674 50.3089 50.6061
|
| 23 |
+
S 31.3701 50.3058 50.5688
|
| 24 |
+
S 31.3627 50.3792 50.5163
|
| 25 |
+
S 31.3491 50.4476 50.4856
|
| 26 |
+
S 31.3528 50.4796 50.5434
|
| 27 |
+
S 31.3674 50.5129 50.6100
|
| 28 |
+
S 31.4589 50.6137 50.5708
|
| 29 |
+
S 31.4574 50.6433 50.6385
|
| 30 |
+
S 31.4255 50.7185 50.6018
|
| 31 |
+
S 31.4267 50.6861 50.5602
|
| 32 |
+
S 31.3836 50.6521 50.5229
|
| 33 |
+
S 31.2807 50.5704 50.6065
|
| 34 |
+
S 31.2434 50.4967 50.7353
|
| 35 |
+
S 31.2533 50.4519 50.7988
|
| 36 |
+
S 31.2809 50.4451 50.7445
|
| 37 |
+
S 31.3190 50.5241 50.7248
|
| 38 |
+
S 31.3355 50.5349 50.5977
|
| 39 |
+
S 31.3929 50.5340 50.5199
|
| 40 |
+
S 31.4632 50.5783 50.4617
|
| 41 |
+
S 31.4869 50.6429 50.4245
|
| 42 |
+
S 31.4744 50.6054 50.3615
|
| 43 |
+
S 31.4191 50.5128 50.3750
|
| 44 |
+
S 31.4161 50.5349 50.4108
|
| 45 |
+
S 31.3827 50.4872 50.3905
|
| 46 |
+
S 31.3789 50.4266 50.3069
|
| 47 |
+
S 31.4411 50.4644 50.4241
|
| 48 |
+
S 31.5295 50.4206 50.5063
|
| 49 |
+
S 31.4957 50.4210 50.5105
|
| 50 |
+
S 31.4108 50.4330 50.4795
|
| 51 |
+
S 31.4182 50.3850 50.4609
|
| 52 |
+
S 31.4469 50.3544 50.4844
|
| 53 |
+
S 31.5046 50.3238 50.5557
|
| 54 |
+
S 31.5423 50.3717 50.5715
|
| 55 |
+
S 31.5487 50.4275 50.6333
|
| 56 |
+
S 31.5448 50.5159 50.6116
|
| 57 |
+
S 31.5966 50.5350 50.5359
|
| 58 |
+
S 31.5727 50.4482 50.4784
|
| 59 |
+
S 31.6476 50.3629 50.5375
|
| 60 |
+
S 31.5975 50.3729 50.6081
|
| 61 |
+
S 31.4993 50.3782 50.6388
|
| 62 |
+
S 31.4273 50.3882 50.5901
|
| 63 |
+
S 31.4354 50.4662 50.6370
|
| 64 |
+
S 31.4594 50.4994 50.6630
|
| 65 |
+
S 31.4140 50.4857 50.6792
|
| 66 |
+
S 31.3870 50.5615 50.7017
|
| 67 |
+
S 31.4158 50.5789 50.6544
|
| 68 |
+
S 31.4888 50.5639 50.6267
|
| 69 |
+
S 31.5540 50.5097 50.5211
|
| 70 |
+
S 31.4598 50.5106 50.4703
|
| 71 |
+
S 31.3598 50.4028 50.4586
|
| 72 |
+
S 31.3186 50.3548 50.4824
|
| 73 |
+
S 31.2686 50.2149 50.4554
|
| 74 |
+
S 31.2509 50.1858 50.4662
|
| 75 |
+
S 31.3422 50.2103 50.4330
|
| 76 |
+
S 31.3524 50.2738 50.4058
|
| 77 |
+
S 31.3772 50.3844 50.2835
|
| 78 |
+
S 31.4547 50.4605 50.2867
|
| 79 |
+
S 31.5861 50.4752 50.3310
|
| 80 |
+
S 31.6931 50.4776 50.3917
|
| 81 |
+
S 31.7461 50.5467 50.3241
|
| 82 |
+
S 31.7567 50.5800 50.3074
|
| 83 |
+
S 31.7889 50.5252 50.2979
|
| 84 |
+
S 31.7301 50.5783 50.3753
|
| 85 |
+
S 31.7064 50.7219 50.4778
|
| 86 |
+
S 31.6191 50.7970 50.5255
|
| 87 |
+
S 31.5579 50.7282 50.4745
|
| 88 |
+
S 31.5325 50.5850 50.4030
|
| 89 |
+
S 31.5550 50.4852 50.4242
|
| 90 |
+
S 31.4051 50.5214 50.4164
|
| 91 |
+
S 31.2497 50.5461 50.4972
|
| 92 |
+
S 31.0866 50.4980 50.6036
|
| 93 |
+
S 30.6028 50.4277 50.5244
|
| 94 |
+
S 30.0375 50.4197 50.4780
|
| 95 |
+
S 29.7061 50.5473 50.4016
|
| 96 |
+
S 29.4885 50.5621 50.3278
|
| 97 |
+
S 29.3209 50.5209 50.1657
|
| 98 |
+
S 29.2366 50.5473 50.0802
|
| 99 |
+
S 29.2925 50.5148 50.0198
|
| 100 |
+
S 29.2797 50.4885 49.9975
|
| 101 |
+
S 29.2828 50.4092 49.9727
|
| 102 |
+
S 29.2246 50.4069 49.9282
|
| 103 |
+
S 29.3367 50.4103 49.8222
|
| 104 |
+
S 29.4316 50.3784 49.6476
|
| 105 |
+
S 29.3799 50.3336 49.4820
|
| 106 |
+
S 29.4116 50.3210 49.3514
|
| 107 |
+
S 29.4129 50.3812 49.3246
|
| 108 |
+
S 29.4316 50.4506 49.3366
|
| 109 |
+
S 29.5084 50.5270 49.3851
|
| 110 |
+
S 29.5197 50.5914 49.4933
|
| 111 |
+
S 29.4317 50.6895 49.5198
|
| 112 |
+
S 29.3760 50.7375 49.4772
|
| 113 |
+
S 29.3521 50.7452 49.3334
|
| 114 |
+
S 29.2888 50.6464 49.2248
|
| 115 |
+
S 29.3395 50.5950 49.1562
|
| 116 |
+
S 29.4209 50.5864 49.1150
|
| 117 |
+
S 29.4659 50.5240 49.1189
|
| 118 |
+
S 29.4622 50.4664 49.1122
|
| 119 |
+
S 29.3578 50.4495 49.0971
|
| 120 |
+
S 29.2668 50.3538 49.0660
|
| 121 |
+
S 29.2605 50.3753 49.0881
|
| 122 |
+
S 29.2631 50.4231 49.2097
|
| 123 |
+
S 29.2760 50.4337 49.3438
|
| 124 |
+
S 29.2649 50.3439 49.4424
|
| 125 |
+
S 29.2547 50.1874 49.4512
|
| 126 |
+
S 29.1788 50.1482 49.5455
|
| 127 |
+
S 29.1676 50.2058 49.5345
|
| 128 |
+
S 29.1097 50.2146 49.5589
|
| 129 |
+
S 29.1479 50.1332 49.7250
|
| 130 |
+
S 29.2604 50.1038 49.7923
|
| 131 |
+
S 29.3846 50.1182 49.7180
|
| 132 |
+
S 29.5089 50.2171 49.6149
|
| 133 |
+
S 29.6505 50.3847 49.5984
|
| 134 |
+
S 29.6440 50.5015 49.5031
|
| 135 |
+
S 29.6129 50.5457 49.4637
|
| 136 |
+
S 29.6188 50.6630 49.4650
|
| 137 |
+
S 29.5813 50.7669 49.4581
|
| 138 |
+
S 29.5956 50.8241 49.4888
|
| 139 |
+
S 29.5946 50.8608 49.5403
|
| 140 |
+
S 29.5649 50.8361 49.5069
|
| 141 |
+
S 29.5315 50.6980 49.4285
|
| 142 |
+
S 29.4782 50.5811 49.3823
|
| 143 |
+
S 29.4600 50.4859 49.3271
|
| 144 |
+
S 29.4597 50.4133 49.2725
|
| 145 |
+
S 29.4236 50.3858 49.1939
|
| 146 |
+
S 29.4057 50.4669 49.0488
|
| 147 |
+
S 29.3994 50.5667 48.9872
|
| 148 |
+
S 29.4136 50.7369 48.8888
|
| 149 |
+
S 29.4419 50.9408 48.7144
|
| 150 |
+
S 29.5577 51.2612 48.5729
|
| 151 |
+
S 29.6609 51.6577 48.4823
|
| 152 |
+
S 29.7804 51.9596 48.3600
|
| 153 |
+
S 29.8799 52.1609 48.3021
|
| 154 |
+
S 30.0321 52.2755 48.2420
|
| 155 |
+
S 30.1258 52.3897 48.1991
|
| 156 |
+
S 30.1652 52.3842 48.2493
|
| 157 |
+
S 30.2081 52.2716 48.3962
|
| 158 |
+
S 30.1375 52.2084 48.3926
|
| 159 |
+
S 30.1238 52.2319 48.3412
|
| 160 |
+
S 30.1800 52.2915 48.3077
|
| 161 |
+
S 30.1995 52.3714 48.3202
|
| 162 |
+
S 30.2015 52.5032 48.3489
|
| 163 |
+
S 30.2642 52.5787 48.4334
|
| 164 |
+
S 30.4019 52.5946 48.5346
|
| 165 |
+
S 30.6163 52.6262 48.5236
|
| 166 |
+
S 30.8501 52.6503 48.5230
|
| 167 |
+
S 31.0115 52.5640 48.6439
|
| 168 |
+
S 31.0339 52.5712 48.7448
|
| 169 |
+
S 30.9800 52.4895 48.6585
|
| 170 |
+
S 30.9901 52.4219 48.6865
|
| 171 |
+
S 31.0556 52.4592 48.8597
|
| 172 |
+
S 31.0252 52.5372 48.8834
|
| 173 |
+
S 31.0233 52.6442 48.7455
|
| 174 |
+
S 31.0191 52.6390 48.5748
|
| 175 |
+
S 31.0340 52.6573 48.4725
|
| 176 |
+
S 30.9580 52.6905 48.3995
|
| 177 |
+
S 30.9935 52.6432 48.4186
|
| 178 |
+
S 31.0552 52.6209 48.4158
|
| 179 |
+
S 31.0537 52.6272 48.4327
|
| 180 |
+
S 31.0296 52.5769 48.3623
|
| 181 |
+
S 31.0367 52.5408 48.3468
|
| 182 |
+
S 30.9932 52.5599 48.3991
|
| 183 |
+
S 30.8745 52.5586 48.3623
|
| 184 |
+
S 30.7394 52.4393 48.3621
|
| 185 |
+
S 30.6817 52.3026 48.2923
|
| 186 |
+
S 30.6792 52.2605 48.2710
|
| 187 |
+
S 30.6530 52.1701 48.3350
|
| 188 |
+
S 30.5692 52.1907 48.4241
|
| 189 |
+
S 30.5338 52.2908 48.4259
|
| 190 |
+
S 30.4767 52.3389 48.4613
|
| 191 |
+
S 30.4206 52.3199 48.4498
|
| 192 |
+
S 30.3461 52.3535 48.4126
|
| 193 |
+
S 30.3205 52.3272 48.4014
|
| 194 |
+
S 30.3382 52.2578 48.4921
|
| 195 |
+
S 30.3476 52.2334 48.5985
|
| 196 |
+
S 30.3730 52.3823 48.6289
|
| 197 |
+
S 30.3985 52.5709 48.5474
|
| 198 |
+
S 30.3683 52.6831 48.5043
|
| 199 |
+
S 30.3615 52.5843 48.4384
|
| 200 |
+
S 30.4097 52.5133 48.3916
|
| 201 |
+
S 30.4321 52.5022 48.3853
|
| 202 |
+
S 30.4843 52.4608 48.3965
|
| 203 |
+
S 30.6332 52.4184 48.4699
|
| 204 |
+
S 30.6955 52.3808 48.5044
|
| 205 |
+
S 30.6869 52.3377 48.4813
|
| 206 |
+
S 30.7743 52.3128 48.4963
|
| 207 |
+
S 30.8134 52.2784 48.5003
|
| 208 |
+
S 30.8564 52.2552 48.5377
|
| 209 |
+
S 30.8118 52.2248 48.6366
|
| 210 |
+
S 30.7934 52.2410 48.6718
|
| 211 |
+
S 30.7439 52.2625 48.6093
|
| 212 |
+
S 30.6112 52.1853 48.5507
|
| 213 |
+
S 30.5558 52.1901 48.5293
|
| 214 |
+
S 30.6075 52.3084 48.4590
|
| 215 |
+
S 30.5917 52.3630 48.3636
|
| 216 |
+
S 30.5095 52.3640 48.3341
|
| 217 |
+
S 30.4109 52.4477 48.2971
|
| 218 |
+
S 30.4177 52.5370 48.3233
|
| 219 |
+
S 30.4750 52.5568 48.4169
|
| 220 |
+
S 30.4518 52.6422 48.4799
|
| 221 |
+
S 30.4168 52.7050 48.5103
|
| 222 |
+
S 30.4276 52.6421 48.4184
|
| 223 |
+
S 30.4808 52.5407 48.3993
|
| 224 |
+
S 30.4951 52.5217 48.4070
|
| 225 |
+
S 30.5419 52.4866 48.3809
|
| 226 |
+
S 30.5431 52.5533 48.3680
|
| 227 |
+
S 30.4186 52.6489 48.4338
|
| 228 |
+
S 30.3366 52.7456 48.5293
|
| 229 |
+
S 30.2794 52.7459 48.5309
|
| 230 |
+
S 30.1451 52.6800 48.4795
|
| 231 |
+
S 29.8892 52.7019 48.4229
|
| 232 |
+
S 29.4848 52.7879 48.3957
|
| 233 |
+
S 29.1585 52.9303 48.3613
|
| 234 |
+
S 29.0647 53.0133 48.3218
|
| 235 |
+
S 29.0168 52.9914 48.2395
|
| 236 |
+
S 29.0352 52.8753 48.2191
|
| 237 |
+
S 29.0853 52.8587 48.2061
|
| 238 |
+
S 29.1216 52.7926 48.1377
|
| 239 |
+
S 29.0760 52.6954 48.0626
|
| 240 |
+
S 28.9634 52.6727 48.0388
|
| 241 |
+
S 28.8784 52.6140 48.1033
|
| 242 |
+
S 28.8206 52.6191 48.1176
|
| 243 |
+
S 28.6828 52.5366 48.1867
|
| 244 |
+
S 28.5670 52.5211 48.2819
|
| 245 |
+
S 28.4090 52.5799 48.3139
|
| 246 |
+
S 28.2549 52.5754 48.3322
|
| 247 |
+
S 28.3366 52.5071 48.3817
|
| 248 |
+
S 28.3874 52.5067 48.4988
|
| 249 |
+
S 28.3911 52.5700 48.4790
|
| 250 |
+
S 28.3082 52.6396 48.5322
|
| 251 |
+
S 28.2978 52.6560 48.6147
|
| 252 |
+
S 28.2899 52.6507 48.6432
|
| 253 |
+
S 28.2864 52.7287 48.6357
|
| 254 |
+
S 28.2878 52.7518 48.7127
|
| 255 |
+
S 28.2891 52.7378 48.7704
|
| 256 |
+
S 28.3154 52.8358 48.7664
|
| 257 |
+
S 28.2846 52.9934 48.7439
|
| 258 |
+
S 28.3541 53.1545 48.6897
|
| 259 |
+
S 28.3916 53.2956 48.6725
|
| 260 |
+
S 28.3348 53.5089 48.6560
|
| 261 |
+
S 28.2710 53.7410 48.6358
|
2xbv_ligand_native_386/MCpath20.xyz
ADDED
|
@@ -0,0 +1,129 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
127
|
| 2 |
+
127
|
| 3 |
+
S 31.4645 50.4949 50.7928
|
| 4 |
+
S 31.4448 50.5552 50.7481
|
| 5 |
+
S 31.4415 50.5938 50.6615
|
| 6 |
+
S 31.5169 50.5768 50.6040
|
| 7 |
+
S 31.6005 50.6046 50.5831
|
| 8 |
+
S 31.6328 50.6334 50.6002
|
| 9 |
+
S 31.6098 50.5473 50.5880
|
| 10 |
+
S 31.5086 50.4616 50.6164
|
| 11 |
+
S 31.4592 50.4096 50.7086
|
| 12 |
+
S 31.5346 50.4270 50.7537
|
| 13 |
+
S 31.6716 50.4788 50.8091
|
| 14 |
+
S 31.7279 50.4742 50.8336
|
| 15 |
+
S 31.7343 50.4859 50.7916
|
| 16 |
+
S 31.6776 50.4692 50.8147
|
| 17 |
+
S 31.6660 50.4637 50.7703
|
| 18 |
+
S 31.6379 50.4316 50.7915
|
| 19 |
+
S 31.5222 50.3779 50.7485
|
| 20 |
+
S 31.5034 50.3731 50.6541
|
| 21 |
+
S 31.5716 50.4140 50.5352
|
| 22 |
+
S 31.5404 50.4587 50.4791
|
| 23 |
+
S 31.4477 50.4403 50.4375
|
| 24 |
+
S 31.4416 50.4338 50.3796
|
| 25 |
+
S 31.3933 50.4409 50.3871
|
| 26 |
+
S 31.3460 50.4016 50.3237
|
| 27 |
+
S 31.4390 50.4049 50.2942
|
| 28 |
+
S 31.4892 50.4267 50.3073
|
| 29 |
+
S 31.4709 50.3517 50.3492
|
| 30 |
+
S 31.5105 50.3332 50.4308
|
| 31 |
+
S 31.4170 50.3204 50.5625
|
| 32 |
+
S 31.3450 50.3394 50.5880
|
| 33 |
+
S 31.3268 50.3981 50.4778
|
| 34 |
+
S 31.3884 50.4862 50.4333
|
| 35 |
+
S 31.4641 50.4943 50.3751
|
| 36 |
+
S 31.3985 50.5473 50.3173
|
| 37 |
+
S 31.3921 50.5284 50.2016
|
| 38 |
+
S 31.3351 50.4485 50.2177
|
| 39 |
+
S 31.4024 50.3903 50.2716
|
| 40 |
+
S 31.4844 50.3242 50.2668
|
| 41 |
+
S 31.4496 50.2894 50.2655
|
| 42 |
+
S 31.4208 50.2447 50.2894
|
| 43 |
+
S 31.4068 50.3142 50.2929
|
| 44 |
+
S 31.3951 50.4350 50.3944
|
| 45 |
+
S 31.3707 50.6725 50.4603
|
| 46 |
+
S 31.4369 50.8200 50.4536
|
| 47 |
+
S 31.4767 50.8104 50.4848
|
| 48 |
+
S 31.4802 50.8302 50.5868
|
| 49 |
+
S 31.4303 50.8734 50.5456
|
| 50 |
+
S 31.3859 50.8106 50.5499
|
| 51 |
+
S 31.4284 50.7210 50.5240
|
| 52 |
+
S 31.5192 50.6501 50.5110
|
| 53 |
+
S 31.5608 50.5747 50.4835
|
| 54 |
+
S 31.5542 50.4504 50.4669
|
| 55 |
+
S 31.4999 50.3139 50.4485
|
| 56 |
+
S 31.3776 50.3688 50.3530
|
| 57 |
+
S 31.2769 50.4619 50.1909
|
| 58 |
+
S 31.1365 50.5141 50.1855
|
| 59 |
+
S 30.8001 50.5326 50.2498
|
| 60 |
+
S 30.3420 50.5243 50.2588
|
| 61 |
+
S 29.9845 50.5129 50.1577
|
| 62 |
+
S 29.7867 50.5381 50.1106
|
| 63 |
+
S 29.5932 50.6243 50.1735
|
| 64 |
+
S 29.4267 50.7081 50.2332
|
| 65 |
+
S 29.4160 50.8044 50.3244
|
| 66 |
+
S 29.4242 50.9276 50.3999
|
| 67 |
+
S 29.4588 51.1028 50.3989
|
| 68 |
+
S 29.5718 51.2544 50.3289
|
| 69 |
+
S 29.5496 51.3969 50.3044
|
| 70 |
+
S 29.6029 51.4961 50.3547
|
| 71 |
+
S 29.7029 51.5603 50.4225
|
| 72 |
+
S 29.7247 51.6018 50.4217
|
| 73 |
+
S 29.6916 51.6378 50.4314
|
| 74 |
+
S 29.6268 51.7396 50.4414
|
| 75 |
+
S 29.5498 51.8518 50.4407
|
| 76 |
+
S 29.5070 51.8684 50.4916
|
| 77 |
+
S 29.5606 51.8624 50.5217
|
| 78 |
+
S 29.5159 51.8831 50.4676
|
| 79 |
+
S 29.5458 51.9720 50.4955
|
| 80 |
+
S 29.6092 52.0560 50.5070
|
| 81 |
+
S 29.6455 52.0692 50.4674
|
| 82 |
+
S 29.6730 52.1700 50.3906
|
| 83 |
+
S 29.6886 52.2905 50.2966
|
| 84 |
+
S 29.6333 52.3648 50.2121
|
| 85 |
+
S 29.5767 52.3361 50.1859
|
| 86 |
+
S 29.5540 52.3257 50.1779
|
| 87 |
+
S 29.5774 52.3640 50.1760
|
| 88 |
+
S 29.5329 52.3862 50.1846
|
| 89 |
+
S 29.4911 52.3847 50.2912
|
| 90 |
+
S 29.4929 52.3408 50.4554
|
| 91 |
+
S 29.5790 52.3603 50.5517
|
| 92 |
+
S 29.6335 52.4470 50.5426
|
| 93 |
+
S 29.6726 52.5017 50.5585
|
| 94 |
+
S 29.7377 52.5671 50.5341
|
| 95 |
+
S 29.7753 52.6415 50.3530
|
| 96 |
+
S 29.7050 52.7906 50.1806
|
| 97 |
+
S 29.6696 53.0310 50.1730
|
| 98 |
+
S 29.6399 53.2564 50.1276
|
| 99 |
+
S 29.5985 53.4075 50.1315
|
| 100 |
+
S 29.6155 53.5704 50.1775
|
| 101 |
+
S 29.5299 53.6893 50.0435
|
| 102 |
+
S 29.4886 53.8716 49.8571
|
| 103 |
+
S 29.3344 53.9526 49.7233
|
| 104 |
+
S 29.2497 53.8876 49.6642
|
| 105 |
+
S 29.2756 53.7901 49.5871
|
| 106 |
+
S 29.2823 53.7675 49.4505
|
| 107 |
+
S 29.2347 53.6921 49.3833
|
| 108 |
+
S 29.1606 53.6751 49.2818
|
| 109 |
+
S 29.0523 53.7054 49.2283
|
| 110 |
+
S 28.8241 53.8208 49.2223
|
| 111 |
+
S 28.6238 53.9407 49.1630
|
| 112 |
+
S 28.5535 53.9846 49.1587
|
| 113 |
+
S 28.5555 53.9832 49.1997
|
| 114 |
+
S 28.6158 53.8801 49.1728
|
| 115 |
+
S 28.6615 53.7130 49.0398
|
| 116 |
+
S 28.6530 53.6045 48.8901
|
| 117 |
+
S 28.6875 53.5257 48.7544
|
| 118 |
+
S 28.6827 53.4167 48.6544
|
| 119 |
+
S 28.6824 53.3513 48.5462
|
| 120 |
+
S 28.7374 53.2568 48.4743
|
| 121 |
+
S 28.8344 53.1371 48.4610
|
| 122 |
+
S 28.8400 53.0755 48.4353
|
| 123 |
+
S 28.8012 53.0815 48.3981
|
| 124 |
+
S 28.6742 53.0741 48.3686
|
| 125 |
+
S 28.5980 53.0869 48.3397
|
| 126 |
+
S 28.5316 53.1127 48.2523
|
| 127 |
+
S 28.5233 53.1513 48.1713
|
| 128 |
+
S 28.4071 53.2296 48.1313
|
| 129 |
+
S 28.2836 53.2950 48.1721
|
2xbv_ligand_native_386/MCpath21.xyz
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
126
|
| 2 |
+
126
|
| 3 |
+
S 31.5511 50.4626 50.6102
|
| 4 |
+
S 31.5192 50.4462 50.5676
|
| 5 |
+
S 31.5094 50.4955 50.5075
|
| 6 |
+
S 31.4881 50.5820 50.4942
|
| 7 |
+
S 31.4919 50.6226 50.4590
|
| 8 |
+
S 31.4914 50.5794 50.4840
|
| 9 |
+
S 31.5162 50.5338 50.3997
|
| 10 |
+
S 31.6526 50.4103 50.4147
|
| 11 |
+
S 31.7116 50.3055 50.3570
|
| 12 |
+
S 31.5861 50.2886 50.3686
|
| 13 |
+
S 31.4379 50.3530 50.4605
|
| 14 |
+
S 31.4686 50.4217 50.4935
|
| 15 |
+
S 31.5805 50.4368 50.5190
|
| 16 |
+
S 31.7134 50.3574 50.5974
|
| 17 |
+
S 31.6562 50.2651 50.6596
|
| 18 |
+
S 31.6162 50.2862 50.6544
|
| 19 |
+
S 31.5801 50.3844 50.6033
|
| 20 |
+
S 31.5694 50.4505 50.4947
|
| 21 |
+
S 31.5072 50.4377 50.3757
|
| 22 |
+
S 31.4054 50.4518 50.3683
|
| 23 |
+
S 31.3735 50.4180 50.4139
|
| 24 |
+
S 31.3649 50.3310 50.4473
|
| 25 |
+
S 31.3012 50.3746 50.4517
|
| 26 |
+
S 31.3383 50.5052 50.4738
|
| 27 |
+
S 31.3620 50.5726 50.5134
|
| 28 |
+
S 31.3452 50.5489 50.6486
|
| 29 |
+
S 31.2933 50.5050 50.6036
|
| 30 |
+
S 31.3505 50.4016 50.5554
|
| 31 |
+
S 31.4353 50.3057 50.5633
|
| 32 |
+
S 31.5070 50.2625 50.6288
|
| 33 |
+
S 31.6311 50.2595 50.6301
|
| 34 |
+
S 31.6887 50.2839 50.5553
|
| 35 |
+
S 31.6861 50.3427 50.4913
|
| 36 |
+
S 31.6056 50.3830 50.4043
|
| 37 |
+
S 31.5293 50.4231 50.3122
|
| 38 |
+
S 31.4944 50.4669 50.2546
|
| 39 |
+
S 31.4487 50.3724 50.3673
|
| 40 |
+
S 31.5111 50.3114 50.4584
|
| 41 |
+
S 31.5118 50.3335 50.5577
|
| 42 |
+
S 31.5456 50.4004 50.5581
|
| 43 |
+
S 31.5208 50.4987 50.6424
|
| 44 |
+
S 31.3828 50.5654 50.7541
|
| 45 |
+
S 31.3516 50.6140 50.7331
|
| 46 |
+
S 31.4589 50.7316 50.6093
|
| 47 |
+
S 31.4830 50.8079 50.5716
|
| 48 |
+
S 31.4633 50.7990 50.5791
|
| 49 |
+
S 31.4885 50.8415 50.5454
|
| 50 |
+
S 31.4587 50.9515 50.5652
|
| 51 |
+
S 31.4095 51.1420 50.5349
|
| 52 |
+
S 31.4089 51.4027 50.4674
|
| 53 |
+
S 31.3903 51.6294 50.4698
|
| 54 |
+
S 31.3187 51.8839 50.4791
|
| 55 |
+
S 31.2184 52.0291 50.4566
|
| 56 |
+
S 31.1384 51.9399 50.4484
|
| 57 |
+
S 30.9931 51.8113 50.4254
|
| 58 |
+
S 30.7692 51.8185 50.3820
|
| 59 |
+
S 30.4745 51.8567 50.2928
|
| 60 |
+
S 30.3149 51.9209 50.1217
|
| 61 |
+
S 30.2972 51.9852 50.1565
|
| 62 |
+
S 30.2174 52.0499 50.2051
|
| 63 |
+
S 30.0817 52.1167 50.2259
|
| 64 |
+
S 29.9926 52.2173 50.2599
|
| 65 |
+
S 29.9785 52.2182 50.2769
|
| 66 |
+
S 29.9166 52.1662 50.3284
|
| 67 |
+
S 29.8875 52.1952 50.3235
|
| 68 |
+
S 29.8414 52.1463 50.3120
|
| 69 |
+
S 29.7643 52.1501 50.4106
|
| 70 |
+
S 29.7714 52.1700 50.4233
|
| 71 |
+
S 29.6958 52.1396 50.3250
|
| 72 |
+
S 29.5596 52.0677 50.2141
|
| 73 |
+
S 29.4153 52.0289 50.2919
|
| 74 |
+
S 29.3031 52.0307 50.3660
|
| 75 |
+
S 29.3134 52.0248 50.3791
|
| 76 |
+
S 29.3228 52.1605 50.3125
|
| 77 |
+
S 29.1977 52.2552 50.1442
|
| 78 |
+
S 29.1538 52.4159 49.9679
|
| 79 |
+
S 29.1753 52.5150 49.8482
|
| 80 |
+
S 29.2015 52.4387 49.6920
|
| 81 |
+
S 29.2170 52.3734 49.5311
|
| 82 |
+
S 29.1433 52.3362 49.3772
|
| 83 |
+
S 29.0391 52.2210 49.2279
|
| 84 |
+
S 29.0072 52.1759 49.2367
|
| 85 |
+
S 28.9596 52.2499 49.2803
|
| 86 |
+
S 28.9334 52.3264 49.3175
|
| 87 |
+
S 28.9247 52.3916 49.3008
|
| 88 |
+
S 28.8704 52.4916 49.3213
|
| 89 |
+
S 28.8191 52.6588 49.3296
|
| 90 |
+
S 28.7496 52.8272 49.2829
|
| 91 |
+
S 28.6117 52.9563 49.2182
|
| 92 |
+
S 28.5315 53.0840 49.1305
|
| 93 |
+
S 28.5270 53.2138 49.0878
|
| 94 |
+
S 28.5473 53.3852 49.0996
|
| 95 |
+
S 28.5713 53.5310 49.1954
|
| 96 |
+
S 28.5689 53.6309 49.2742
|
| 97 |
+
S 28.5717 53.6378 49.2999
|
| 98 |
+
S 28.5469 53.7962 49.2847
|
| 99 |
+
S 28.5514 54.0548 49.3018
|
| 100 |
+
S 28.6146 54.2250 49.3787
|
| 101 |
+
S 28.6390 54.3109 49.4008
|
| 102 |
+
S 28.6757 54.3438 49.3150
|
| 103 |
+
S 28.7648 54.4658 49.2088
|
| 104 |
+
S 28.8413 54.6433 49.2456
|
| 105 |
+
S 28.8171 54.7860 49.3153
|
| 106 |
+
S 28.8441 54.8547 49.4279
|
| 107 |
+
S 28.8720 54.8377 49.5106
|
| 108 |
+
S 28.8194 54.7865 49.5291
|
| 109 |
+
S 28.8591 54.8248 49.5138
|
| 110 |
+
S 28.8672 54.9050 49.4746
|
| 111 |
+
S 28.8336 54.9597 49.3334
|
| 112 |
+
S 28.7580 55.1155 49.2012
|
| 113 |
+
S 28.6403 55.2126 49.1893
|
| 114 |
+
S 28.6639 55.3061 49.1216
|
| 115 |
+
S 28.6352 55.3490 49.0123
|
| 116 |
+
S 28.5370 55.4171 48.9518
|
| 117 |
+
S 28.5077 55.4775 48.8715
|
| 118 |
+
S 28.4179 55.5680 48.7952
|
| 119 |
+
S 28.3264 55.6526 48.7753
|
| 120 |
+
S 28.3621 55.6453 48.6904
|
| 121 |
+
S 28.4367 55.6070 48.6704
|
| 122 |
+
S 28.4708 55.6195 48.6597
|
| 123 |
+
S 28.5103 55.5492 48.5012
|
| 124 |
+
S 28.4803 55.4688 48.4045
|
| 125 |
+
S 28.3869 55.4027 48.3634
|
| 126 |
+
S 28.3510 55.3723 48.4118
|
| 127 |
+
S 28.3695 55.4586 48.3382
|
| 128 |
+
S 28.2740 55.5600 48.3104
|
2xbv_ligand_native_386/MCpath22.xyz
ADDED
|
@@ -0,0 +1,126 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
124
|
| 2 |
+
124
|
| 3 |
+
S 31.5028 50.4595 50.6473
|
| 4 |
+
S 31.4734 50.4308 50.6052
|
| 5 |
+
S 31.4910 50.3780 50.4775
|
| 6 |
+
S 31.4985 50.3528 50.4200
|
| 7 |
+
S 31.5042 50.3511 50.3776
|
| 8 |
+
S 31.5990 50.3392 50.3764
|
| 9 |
+
S 31.6862 50.3820 50.3992
|
| 10 |
+
S 31.5844 50.4101 50.4333
|
| 11 |
+
S 31.4733 50.4457 50.4600
|
| 12 |
+
S 31.3220 50.5497 50.4932
|
| 13 |
+
S 31.2365 50.6146 50.5080
|
| 14 |
+
S 31.2205 50.4952 50.4864
|
| 15 |
+
S 31.2051 50.3717 50.4731
|
| 16 |
+
S 31.1108 50.3518 50.5244
|
| 17 |
+
S 31.0867 50.3582 50.5521
|
| 18 |
+
S 31.0418 50.3449 50.5894
|
| 19 |
+
S 31.0595 50.3396 50.6809
|
| 20 |
+
S 31.0710 50.3146 50.8104
|
| 21 |
+
S 31.0811 50.2484 50.7723
|
| 22 |
+
S 31.1441 50.1989 50.5983
|
| 23 |
+
S 31.1087 50.1078 50.5153
|
| 24 |
+
S 31.0548 50.0402 50.4656
|
| 25 |
+
S 30.9320 49.9729 50.4990
|
| 26 |
+
S 30.8430 50.0227 50.5824
|
| 27 |
+
S 30.7616 50.1729 50.6007
|
| 28 |
+
S 30.7211 50.2700 50.5798
|
| 29 |
+
S 30.7156 50.2784 50.5240
|
| 30 |
+
S 30.7068 50.2748 50.3644
|
| 31 |
+
S 30.6754 50.3356 50.2613
|
| 32 |
+
S 30.7252 50.4097 50.3190
|
| 33 |
+
S 30.7397 50.5053 50.4060
|
| 34 |
+
S 30.6381 50.5442 50.4069
|
| 35 |
+
S 30.5747 50.5652 50.4971
|
| 36 |
+
S 30.5707 50.6816 50.4978
|
| 37 |
+
S 30.5371 50.7722 50.4108
|
| 38 |
+
S 30.5388 50.7424 50.3128
|
| 39 |
+
S 30.5420 50.7467 50.4038
|
| 40 |
+
S 30.5816 50.7607 50.4742
|
| 41 |
+
S 30.5821 50.7018 50.5467
|
| 42 |
+
S 30.5363 50.6671 50.4731
|
| 43 |
+
S 30.4501 50.7489 50.3956
|
| 44 |
+
S 30.4764 50.8468 50.3628
|
| 45 |
+
S 30.4925 50.8552 50.3513
|
| 46 |
+
S 30.5307 50.7560 50.2955
|
| 47 |
+
S 30.5269 50.6253 50.3758
|
| 48 |
+
S 30.5548 50.5392 50.4054
|
| 49 |
+
S 30.5907 50.5168 50.2756
|
| 50 |
+
S 30.5180 50.5114 50.2586
|
| 51 |
+
S 30.4343 50.5381 50.3293
|
| 52 |
+
S 30.3618 50.5786 50.4411
|
| 53 |
+
S 30.3185 50.7188 50.4558
|
| 54 |
+
S 30.3040 50.8236 50.4699
|
| 55 |
+
S 30.3927 50.9643 50.5141
|
| 56 |
+
S 30.4751 51.1808 50.5156
|
| 57 |
+
S 30.5483 51.4816 50.5033
|
| 58 |
+
S 30.5408 51.8117 50.5297
|
| 59 |
+
S 30.5068 52.1149 50.5928
|
| 60 |
+
S 30.4744 52.3139 50.6853
|
| 61 |
+
S 30.4569 52.4745 50.6410
|
| 62 |
+
S 30.4714 52.5944 50.6544
|
| 63 |
+
S 30.5569 52.6071 50.5995
|
| 64 |
+
S 30.6104 52.5929 50.5080
|
| 65 |
+
S 30.6170 52.6042 50.4717
|
| 66 |
+
S 30.6425 52.6031 50.4205
|
| 67 |
+
S 30.7017 52.5093 50.3790
|
| 68 |
+
S 30.7290 52.4453 50.3256
|
| 69 |
+
S 30.8076 52.4784 50.3053
|
| 70 |
+
S 30.7987 52.4797 50.4071
|
| 71 |
+
S 30.7772 52.4854 50.4677
|
| 72 |
+
S 30.7756 52.4692 50.5032
|
| 73 |
+
S 30.7310 52.5172 50.5250
|
| 74 |
+
S 30.6932 52.5271 50.4988
|
| 75 |
+
S 30.7924 52.5660 50.5218
|
| 76 |
+
S 30.8219 52.7248 50.5437
|
| 77 |
+
S 30.7312 52.8533 50.5714
|
| 78 |
+
S 30.5856 52.8463 50.5804
|
| 79 |
+
S 30.5297 52.7917 50.4619
|
| 80 |
+
S 30.5889 52.7322 50.3253
|
| 81 |
+
S 30.6746 52.6186 50.2330
|
| 82 |
+
S 30.6192 52.6019 50.2170
|
| 83 |
+
S 30.6140 52.6287 50.2243
|
| 84 |
+
S 30.6504 52.6782 50.2440
|
| 85 |
+
S 30.6873 52.6523 50.1594
|
| 86 |
+
S 30.7561 52.6250 50.1377
|
| 87 |
+
S 30.8559 52.5660 50.1568
|
| 88 |
+
S 30.8530 52.5625 50.1290
|
| 89 |
+
S 30.8202 52.5531 50.2519
|
| 90 |
+
S 30.7150 52.5403 50.3933
|
| 91 |
+
S 30.6398 52.4835 50.4015
|
| 92 |
+
S 30.6577 52.4055 50.4149
|
| 93 |
+
S 30.5988 52.3248 50.4403
|
| 94 |
+
S 30.4854 52.2939 50.4251
|
| 95 |
+
S 30.3514 52.3089 50.3850
|
| 96 |
+
S 30.2896 52.4505 50.3657
|
| 97 |
+
S 30.3596 52.5682 50.3560
|
| 98 |
+
S 30.4672 52.5526 50.3068
|
| 99 |
+
S 30.3929 52.5735 50.2924
|
| 100 |
+
S 30.3208 52.6072 50.2463
|
| 101 |
+
S 30.1768 52.5554 50.2679
|
| 102 |
+
S 29.9188 52.5174 50.2718
|
| 103 |
+
S 29.6567 52.4539 50.2427
|
| 104 |
+
S 29.4650 52.4808 50.2539
|
| 105 |
+
S 29.3141 52.4559 50.2013
|
| 106 |
+
S 29.0886 52.4560 50.1404
|
| 107 |
+
S 29.0304 52.4411 50.0944
|
| 108 |
+
S 29.0607 52.3514 50.0512
|
| 109 |
+
S 29.0975 52.1547 50.0712
|
| 110 |
+
S 29.1190 52.0190 50.0669
|
| 111 |
+
S 29.2104 52.0297 50.0974
|
| 112 |
+
S 29.2671 52.0675 50.1553
|
| 113 |
+
S 29.2793 52.1853 50.1747
|
| 114 |
+
S 29.2131 52.3210 50.1636
|
| 115 |
+
S 29.1502 52.4521 50.2404
|
| 116 |
+
S 29.1480 52.5160 50.2437
|
| 117 |
+
S 29.0876 52.4947 50.2424
|
| 118 |
+
S 29.0253 52.4855 50.2336
|
| 119 |
+
S 28.9557 52.4786 50.2511
|
| 120 |
+
S 28.9218 52.5188 50.2742
|
| 121 |
+
S 28.8601 52.4789 50.3314
|
| 122 |
+
S 28.7714 52.3502 50.4196
|
| 123 |
+
S 28.6700 52.3302 50.4006
|
| 124 |
+
S 28.5768 52.3270 50.4368
|
| 125 |
+
S 28.4547 52.4062 50.3618
|
| 126 |
+
S 28.2482 52.4857 50.2060
|
2xbv_ligand_native_386/MCpath23.xyz
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
109
|
| 2 |
+
109
|
| 3 |
+
S 31.4715 50.6752 50.7989
|
| 4 |
+
S 31.4588 50.7060 50.7008
|
| 5 |
+
S 31.4179 50.7499 50.7385
|
| 6 |
+
S 31.4086 50.7938 50.7942
|
| 7 |
+
S 31.4578 50.7565 50.8271
|
| 8 |
+
S 31.4953 50.7041 50.7516
|
| 9 |
+
S 31.5431 50.6809 50.6817
|
| 10 |
+
S 31.5769 50.6643 50.7094
|
| 11 |
+
S 31.6095 50.6079 50.7132
|
| 12 |
+
S 31.5465 50.4930 50.6799
|
| 13 |
+
S 31.5408 50.3496 50.6190
|
| 14 |
+
S 31.5497 50.2410 50.5434
|
| 15 |
+
S 31.5486 50.2044 50.5893
|
| 16 |
+
S 31.5391 50.1939 50.7257
|
| 17 |
+
S 31.5447 50.1852 50.7978
|
| 18 |
+
S 31.6022 50.2242 50.7856
|
| 19 |
+
S 31.6196 50.3382 50.7198
|
| 20 |
+
S 31.6154 50.4393 50.6014
|
| 21 |
+
S 31.6289 50.4501 50.5131
|
| 22 |
+
S 31.6306 50.5122 50.4653
|
| 23 |
+
S 31.6450 50.4885 50.4894
|
| 24 |
+
S 31.6771 50.3698 50.5689
|
| 25 |
+
S 31.6219 50.3494 50.5190
|
| 26 |
+
S 31.5129 50.3792 50.5116
|
| 27 |
+
S 31.5218 50.4202 50.5315
|
| 28 |
+
S 31.5340 50.4131 50.5303
|
| 29 |
+
S 31.5830 50.3827 50.5635
|
| 30 |
+
S 31.5929 50.2960 50.5693
|
| 31 |
+
S 31.6713 50.2555 50.6110
|
| 32 |
+
S 31.7363 50.1977 50.6404
|
| 33 |
+
S 31.6572 50.2159 50.6275
|
| 34 |
+
S 31.5743 50.2518 50.6055
|
| 35 |
+
S 31.5508 50.3251 50.6143
|
| 36 |
+
S 31.5522 50.3617 50.5752
|
| 37 |
+
S 31.5328 50.4371 50.4729
|
| 38 |
+
S 31.4950 50.5105 50.4165
|
| 39 |
+
S 31.5073 50.5775 50.3660
|
| 40 |
+
S 31.5206 50.5577 50.3874
|
| 41 |
+
S 31.4788 50.4891 50.3597
|
| 42 |
+
S 31.4192 50.4348 50.3428
|
| 43 |
+
S 31.4635 50.4373 50.3751
|
| 44 |
+
S 31.5004 50.3611 50.3557
|
| 45 |
+
S 31.4202 50.3813 50.3810
|
| 46 |
+
S 31.4630 50.3495 50.4657
|
| 47 |
+
S 31.5466 50.3977 50.3916
|
| 48 |
+
S 31.5590 50.4149 50.3682
|
| 49 |
+
S 31.5218 50.3897 50.4288
|
| 50 |
+
S 31.4151 50.4197 50.4440
|
| 51 |
+
S 31.2542 50.4459 50.4209
|
| 52 |
+
S 31.0681 50.5159 50.4188
|
| 53 |
+
S 30.8706 50.5816 50.3900
|
| 54 |
+
S 30.6571 50.5479 50.3885
|
| 55 |
+
S 30.3897 50.5659 50.3849
|
| 56 |
+
S 30.1859 50.5952 50.4492
|
| 57 |
+
S 30.1065 50.5710 50.5841
|
| 58 |
+
S 30.0390 50.5230 50.6867
|
| 59 |
+
S 29.9359 50.4049 50.7428
|
| 60 |
+
S 29.8861 50.3261 50.7096
|
| 61 |
+
S 29.7730 50.4457 50.6483
|
| 62 |
+
S 29.6280 50.6556 50.6171
|
| 63 |
+
S 29.5480 50.8347 50.5507
|
| 64 |
+
S 29.5366 50.9934 50.4930
|
| 65 |
+
S 29.5960 51.0670 50.4873
|
| 66 |
+
S 29.6947 51.1806 50.4528
|
| 67 |
+
S 29.7919 51.2215 50.3653
|
| 68 |
+
S 29.9216 51.3032 50.2545
|
| 69 |
+
S 29.9637 51.3609 50.2212
|
| 70 |
+
S 30.0183 51.4010 50.2958
|
| 71 |
+
S 29.9573 51.4141 50.3541
|
| 72 |
+
S 29.8679 51.5159 50.3216
|
| 73 |
+
S 29.8680 51.5623 50.3031
|
| 74 |
+
S 29.9313 51.5932 50.3142
|
| 75 |
+
S 29.9357 51.5695 50.2661
|
| 76 |
+
S 29.9260 51.5676 50.2687
|
| 77 |
+
S 29.8791 51.6861 50.3229
|
| 78 |
+
S 29.8471 51.7912 50.3679
|
| 79 |
+
S 29.8101 51.8194 50.4206
|
| 80 |
+
S 29.7358 51.8981 50.4256
|
| 81 |
+
S 29.6729 51.8577 50.3831
|
| 82 |
+
S 29.7403 51.7429 50.3798
|
| 83 |
+
S 29.7078 51.7052 50.4358
|
| 84 |
+
S 29.6661 51.8283 50.5883
|
| 85 |
+
S 29.5435 51.8525 50.6398
|
| 86 |
+
S 29.4495 51.7503 50.6793
|
| 87 |
+
S 29.4040 51.6591 50.6619
|
| 88 |
+
S 29.4288 51.6603 50.6254
|
| 89 |
+
S 29.4999 51.5735 50.6024
|
| 90 |
+
S 29.4476 51.4969 50.6029
|
| 91 |
+
S 29.3699 51.4656 50.6020
|
| 92 |
+
S 29.3050 51.4198 50.4600
|
| 93 |
+
S 29.2575 51.4243 50.3396
|
| 94 |
+
S 29.1943 51.3769 50.2596
|
| 95 |
+
S 29.1665 51.3381 50.2011
|
| 96 |
+
S 29.0083 51.2801 50.1274
|
| 97 |
+
S 28.8162 51.2525 50.0643
|
| 98 |
+
S 28.6061 51.2512 50.0559
|
| 99 |
+
S 28.4896 51.2058 49.9919
|
| 100 |
+
S 28.4175 51.2182 49.9276
|
| 101 |
+
S 28.3885 51.2978 49.8658
|
| 102 |
+
S 28.2749 51.3857 49.9258
|
| 103 |
+
S 28.3052 51.4802 49.8561
|
| 104 |
+
S 28.3888 51.5823 49.7442
|
| 105 |
+
S 28.4734 51.5669 49.6345
|
| 106 |
+
S 28.4999 51.5564 49.5341
|
| 107 |
+
S 28.4652 51.5153 49.5220
|
| 108 |
+
S 28.4167 51.5240 49.3858
|
| 109 |
+
S 28.4293 51.5268 49.2179
|
| 110 |
+
S 28.4824 51.5062 49.0619
|
| 111 |
+
S 28.3987 51.5137 48.9562
|
2xbv_ligand_native_386/MCpath24.xyz
ADDED
|
@@ -0,0 +1,152 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
150
|
| 2 |
+
150
|
| 3 |
+
S 31.4327 50.3255 50.7568
|
| 4 |
+
S 31.3885 50.3970 50.6466
|
| 5 |
+
S 31.4246 50.4180 50.6104
|
| 6 |
+
S 31.4882 50.4053 50.6062
|
| 7 |
+
S 31.5099 50.4104 50.5365
|
| 8 |
+
S 31.5526 50.4895 50.5337
|
| 9 |
+
S 31.5307 50.6237 50.5668
|
| 10 |
+
S 31.5192 50.6856 50.6216
|
| 11 |
+
S 31.5561 50.6352 50.7143
|
| 12 |
+
S 31.6150 50.5169 50.6994
|
| 13 |
+
S 31.5856 50.5558 50.5767
|
| 14 |
+
S 31.5280 50.5263 50.5857
|
| 15 |
+
S 31.5951 50.4109 50.5176
|
| 16 |
+
S 31.6323 50.3095 50.3856
|
| 17 |
+
S 31.6220 50.2462 50.3678
|
| 18 |
+
S 31.7003 50.3765 50.3626
|
| 19 |
+
S 31.6479 50.5139 50.3534
|
| 20 |
+
S 31.5944 50.5874 50.3405
|
| 21 |
+
S 31.5940 50.6656 50.3887
|
| 22 |
+
S 31.6359 50.7001 50.4202
|
| 23 |
+
S 31.7452 50.7335 50.5143
|
| 24 |
+
S 31.7894 50.7163 50.5754
|
| 25 |
+
S 31.8156 50.6409 50.6706
|
| 26 |
+
S 31.7378 50.5298 50.6779
|
| 27 |
+
S 31.6846 50.5067 50.6460
|
| 28 |
+
S 31.5038 50.5611 50.5625
|
| 29 |
+
S 31.4291 50.6309 50.4627
|
| 30 |
+
S 31.4275 50.6225 50.4549
|
| 31 |
+
S 31.3730 50.6383 50.4830
|
| 32 |
+
S 31.3693 50.7047 50.4304
|
| 33 |
+
S 31.3684 50.6866 50.2830
|
| 34 |
+
S 31.4253 50.6870 50.2672
|
| 35 |
+
S 31.5032 50.6467 50.3566
|
| 36 |
+
S 31.6127 50.6052 50.4201
|
| 37 |
+
S 31.7456 50.5901 50.4442
|
| 38 |
+
S 31.7626 50.6037 50.4197
|
| 39 |
+
S 31.6599 50.5359 50.4073
|
| 40 |
+
S 31.4886 50.4806 50.4275
|
| 41 |
+
S 31.3764 50.4682 50.4972
|
| 42 |
+
S 31.3758 50.4918 50.5340
|
| 43 |
+
S 31.2988 50.5454 50.5337
|
| 44 |
+
S 31.3212 50.6608 50.4466
|
| 45 |
+
S 31.2596 50.7860 50.4037
|
| 46 |
+
S 31.1464 50.7147 50.3827
|
| 47 |
+
S 30.9242 50.6421 50.3878
|
| 48 |
+
S 30.6819 50.6919 50.4054
|
| 49 |
+
S 30.3352 50.6836 50.4180
|
| 50 |
+
S 30.0543 50.6410 50.4624
|
| 51 |
+
S 29.9099 50.6081 50.4882
|
| 52 |
+
S 29.8013 50.6091 50.4466
|
| 53 |
+
S 29.6297 50.6347 50.3433
|
| 54 |
+
S 29.5528 50.6170 50.2086
|
| 55 |
+
S 29.5571 50.5889 50.0772
|
| 56 |
+
S 29.5600 50.5969 49.9682
|
| 57 |
+
S 29.5442 50.6554 49.9223
|
| 58 |
+
S 29.6397 50.7372 49.8564
|
| 59 |
+
S 29.6546 50.7625 49.8181
|
| 60 |
+
S 29.6978 50.7484 49.7848
|
| 61 |
+
S 29.7731 50.7020 49.8240
|
| 62 |
+
S 29.7772 50.6670 49.8825
|
| 63 |
+
S 29.6997 50.5938 49.8183
|
| 64 |
+
S 29.6477 50.6143 49.6879
|
| 65 |
+
S 29.5942 50.7176 49.4786
|
| 66 |
+
S 29.5106 50.8306 49.3540
|
| 67 |
+
S 29.4609 50.8419 49.2681
|
| 68 |
+
S 29.3863 50.7820 49.1485
|
| 69 |
+
S 29.2911 50.7016 49.0022
|
| 70 |
+
S 29.2952 50.6015 48.8636
|
| 71 |
+
S 29.3727 50.5970 48.8310
|
| 72 |
+
S 29.4473 50.5956 48.8096
|
| 73 |
+
S 29.4917 50.5779 48.7657
|
| 74 |
+
S 29.4925 50.5117 48.6728
|
| 75 |
+
S 29.3410 50.4292 48.6381
|
| 76 |
+
S 29.3219 50.3669 48.5502
|
| 77 |
+
S 29.3370 50.3576 48.4009
|
| 78 |
+
S 29.4238 50.4386 48.2471
|
| 79 |
+
S 29.4711 50.5338 48.1562
|
| 80 |
+
S 29.4707 50.5590 48.0932
|
| 81 |
+
S 29.4969 50.5938 48.0333
|
| 82 |
+
S 29.5645 50.6640 48.1233
|
| 83 |
+
S 29.5511 50.7795 48.1529
|
| 84 |
+
S 29.5600 50.8989 48.1166
|
| 85 |
+
S 29.5883 51.0243 48.0892
|
| 86 |
+
S 29.5475 51.1946 48.1526
|
| 87 |
+
S 29.5393 51.4245 48.1776
|
| 88 |
+
S 29.5920 51.5847 48.1779
|
| 89 |
+
S 29.6138 51.6672 48.1935
|
| 90 |
+
S 29.5303 51.8445 48.2272
|
| 91 |
+
S 29.5789 52.0431 48.2820
|
| 92 |
+
S 29.6481 52.2209 48.3698
|
| 93 |
+
S 29.7850 52.3656 48.3952
|
| 94 |
+
S 29.9455 52.4574 48.3774
|
| 95 |
+
S 30.0123 52.5587 48.3717
|
| 96 |
+
S 30.0091 52.5825 48.3271
|
| 97 |
+
S 29.9275 52.5522 48.2705
|
| 98 |
+
S 29.8394 52.5498 48.2854
|
| 99 |
+
S 29.8196 52.5820 48.2913
|
| 100 |
+
S 29.8197 52.5746 48.4301
|
| 101 |
+
S 29.9323 52.7089 48.5469
|
| 102 |
+
S 29.9487 52.8278 48.5706
|
| 103 |
+
S 29.9164 52.9540 48.5125
|
| 104 |
+
S 29.8925 53.0120 48.5098
|
| 105 |
+
S 29.8782 53.1497 48.5638
|
| 106 |
+
S 29.8853 53.2543 48.5122
|
| 107 |
+
S 29.8370 53.2714 48.5329
|
| 108 |
+
S 29.8937 53.2705 48.6149
|
| 109 |
+
S 29.8193 53.1795 48.7751
|
| 110 |
+
S 29.7530 53.0734 48.8056
|
| 111 |
+
S 29.6198 53.0743 48.8386
|
| 112 |
+
S 29.4801 53.0882 48.8318
|
| 113 |
+
S 29.4853 53.2059 48.8103
|
| 114 |
+
S 29.5251 53.4300 48.7854
|
| 115 |
+
S 29.6173 53.6073 48.7633
|
| 116 |
+
S 29.6254 53.7301 48.7060
|
| 117 |
+
S 29.5506 53.8504 48.6711
|
| 118 |
+
S 29.4483 53.8949 48.6066
|
| 119 |
+
S 29.4634 53.9334 48.4806
|
| 120 |
+
S 29.6622 53.9484 48.4324
|
| 121 |
+
S 29.6902 53.9546 48.4525
|
| 122 |
+
S 29.6270 53.9627 48.4302
|
| 123 |
+
S 29.6479 54.0048 48.4345
|
| 124 |
+
S 29.6682 54.0897 48.4464
|
| 125 |
+
S 29.7730 54.1200 48.3688
|
| 126 |
+
S 29.6774 54.2106 48.3889
|
| 127 |
+
S 29.6204 54.3357 48.4793
|
| 128 |
+
S 29.4479 54.5285 48.5562
|
| 129 |
+
S 29.3184 54.8005 48.4699
|
| 130 |
+
S 29.2640 55.0750 48.4154
|
| 131 |
+
S 29.3011 55.2018 48.3177
|
| 132 |
+
S 29.3666 55.2442 48.2565
|
| 133 |
+
S 29.4443 55.3353 48.2236
|
| 134 |
+
S 29.4529 55.4274 48.2591
|
| 135 |
+
S 29.3650 55.5125 48.2300
|
| 136 |
+
S 29.2222 55.6088 48.2073
|
| 137 |
+
S 29.0433 55.7037 48.2224
|
| 138 |
+
S 28.8128 55.8200 48.2534
|
| 139 |
+
S 28.7084 55.8745 48.1811
|
| 140 |
+
S 28.7270 55.9377 48.1512
|
| 141 |
+
S 28.7513 56.0128 48.1307
|
| 142 |
+
S 28.7273 56.0692 48.1262
|
| 143 |
+
S 28.7486 56.0692 48.2206
|
| 144 |
+
S 28.7370 56.0166 48.2391
|
| 145 |
+
S 28.7415 55.9548 48.2850
|
| 146 |
+
S 28.6861 55.9439 48.4032
|
| 147 |
+
S 28.6277 55.9890 48.3849
|
| 148 |
+
S 28.5766 56.0900 48.2935
|
| 149 |
+
S 28.5124 56.2228 48.2380
|
| 150 |
+
S 28.4059 56.2931 48.1953
|
| 151 |
+
S 28.3300 56.4494 48.1789
|
| 152 |
+
S 28.2629 56.6981 48.2093
|
2xbv_ligand_native_386/MCpath25.xyz
ADDED
|
@@ -0,0 +1,138 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
136
|
| 2 |
+
136
|
| 3 |
+
S 31.3906 50.5659 50.4708
|
| 4 |
+
S 31.4675 50.5176 50.4812
|
| 5 |
+
S 31.4665 50.4725 50.5480
|
| 6 |
+
S 31.4680 50.4938 50.5512
|
| 7 |
+
S 31.4643 50.5268 50.6120
|
| 8 |
+
S 31.4200 50.5181 50.5415
|
| 9 |
+
S 31.3968 50.4674 50.5513
|
| 10 |
+
S 31.5017 50.4557 50.5284
|
| 11 |
+
S 31.4825 50.4285 50.4811
|
| 12 |
+
S 31.3715 50.4507 50.4471
|
| 13 |
+
S 31.3315 50.5467 50.5173
|
| 14 |
+
S 31.3665 50.5123 50.5364
|
| 15 |
+
S 31.3154 50.4596 50.5740
|
| 16 |
+
S 31.2242 50.4483 50.6372
|
| 17 |
+
S 31.1792 50.5247 50.6584
|
| 18 |
+
S 31.0917 50.5744 50.7426
|
| 19 |
+
S 31.0275 50.5569 50.6906
|
| 20 |
+
S 30.9943 50.4447 50.6132
|
| 21 |
+
S 30.9100 50.3740 50.5890
|
| 22 |
+
S 30.7773 50.3561 50.5574
|
| 23 |
+
S 30.7038 50.3665 50.5407
|
| 24 |
+
S 30.5128 50.4173 50.5069
|
| 25 |
+
S 30.3568 50.4081 50.4699
|
| 26 |
+
S 30.2865 50.4434 50.4722
|
| 27 |
+
S 30.2579 50.5255 50.4560
|
| 28 |
+
S 30.2464 50.6337 50.4445
|
| 29 |
+
S 30.2517 50.6641 50.3640
|
| 30 |
+
S 30.2495 50.7203 50.3020
|
| 31 |
+
S 30.2719 50.7570 50.3053
|
| 32 |
+
S 30.2301 50.7261 50.3342
|
| 33 |
+
S 30.3104 50.7541 50.3559
|
| 34 |
+
S 30.3918 50.7173 50.2919
|
| 35 |
+
S 30.5332 50.5466 50.2242
|
| 36 |
+
S 30.6416 50.3791 50.2986
|
| 37 |
+
S 30.7021 50.3590 50.4137
|
| 38 |
+
S 30.7685 50.3288 50.4638
|
| 39 |
+
S 30.7884 50.3890 50.4417
|
| 40 |
+
S 30.8013 50.4573 50.4933
|
| 41 |
+
S 30.8242 50.5180 50.5744
|
| 42 |
+
S 30.9435 50.5771 50.6979
|
| 43 |
+
S 30.9126 50.5073 50.7710
|
| 44 |
+
S 30.8575 50.3459 50.7265
|
| 45 |
+
S 30.8365 50.3544 50.6084
|
| 46 |
+
S 30.7525 50.4209 50.5826
|
| 47 |
+
S 30.6332 50.4565 50.5347
|
| 48 |
+
S 30.5434 50.4629 50.4857
|
| 49 |
+
S 30.4274 50.4151 50.4965
|
| 50 |
+
S 30.3614 50.4339 50.4758
|
| 51 |
+
S 30.3008 50.4290 50.4970
|
| 52 |
+
S 30.3189 50.3855 50.4623
|
| 53 |
+
S 30.2493 50.2895 50.4590
|
| 54 |
+
S 30.1595 50.2019 50.5348
|
| 55 |
+
S 30.1068 50.2117 50.5582
|
| 56 |
+
S 29.9879 50.3353 50.5556
|
| 57 |
+
S 29.7635 50.4407 50.5076
|
| 58 |
+
S 29.4922 50.5962 50.3989
|
| 59 |
+
S 29.1773 50.7644 50.3436
|
| 60 |
+
S 28.9801 50.8283 50.2366
|
| 61 |
+
S 28.8467 50.8999 50.2418
|
| 62 |
+
S 28.9361 50.9386 50.1971
|
| 63 |
+
S 29.1486 51.0107 50.1924
|
| 64 |
+
S 29.3904 51.1280 50.2522
|
| 65 |
+
S 29.4462 51.3928 50.2696
|
| 66 |
+
S 29.5027 51.7056 50.2906
|
| 67 |
+
S 29.4524 51.9110 50.3111
|
| 68 |
+
S 29.4426 52.1164 50.2723
|
| 69 |
+
S 29.5417 52.2817 50.2371
|
| 70 |
+
S 29.6064 52.3053 50.3007
|
| 71 |
+
S 29.6258 52.3506 50.3935
|
| 72 |
+
S 29.6965 52.3871 50.4346
|
| 73 |
+
S 29.7462 52.2856 50.3772
|
| 74 |
+
S 29.7497 52.0908 50.3867
|
| 75 |
+
S 29.7906 51.9702 50.3598
|
| 76 |
+
S 29.8624 51.9635 50.3183
|
| 77 |
+
S 29.8951 51.9049 50.3057
|
| 78 |
+
S 29.8647 51.8894 50.3299
|
| 79 |
+
S 29.9149 51.9931 50.4311
|
| 80 |
+
S 29.9308 52.1105 50.5380
|
| 81 |
+
S 29.8567 52.2543 50.6136
|
| 82 |
+
S 29.7222 52.2797 50.5932
|
| 83 |
+
S 29.7122 52.3331 50.5157
|
| 84 |
+
S 29.7779 52.3454 50.4933
|
| 85 |
+
S 29.7839 52.3127 50.5238
|
| 86 |
+
S 29.7572 52.3042 50.5406
|
| 87 |
+
S 29.6420 52.3107 50.5818
|
| 88 |
+
S 29.6946 52.2735 50.6204
|
| 89 |
+
S 29.6765 52.2599 50.6164
|
| 90 |
+
S 29.6973 52.3074 50.5877
|
| 91 |
+
S 29.7578 52.3804 50.5734
|
| 92 |
+
S 29.8183 52.4339 50.5986
|
| 93 |
+
S 29.7679 52.5229 50.5809
|
| 94 |
+
S 29.6870 52.5996 50.5392
|
| 95 |
+
S 29.6253 52.6275 50.4666
|
| 96 |
+
S 29.5340 52.6707 50.3510
|
| 97 |
+
S 29.4771 52.7568 50.1412
|
| 98 |
+
S 29.3383 52.7858 50.0225
|
| 99 |
+
S 29.2066 52.8103 49.9113
|
| 100 |
+
S 29.1456 52.7939 49.7649
|
| 101 |
+
S 29.1140 52.7852 49.6737
|
| 102 |
+
S 29.0623 52.8057 49.5471
|
| 103 |
+
S 28.9061 52.7696 49.3815
|
| 104 |
+
S 28.6929 52.7807 49.2151
|
| 105 |
+
S 28.5123 52.7720 49.1036
|
| 106 |
+
S 28.3557 52.7822 48.9785
|
| 107 |
+
S 28.3053 52.7428 48.9565
|
| 108 |
+
S 28.3243 52.6283 48.9707
|
| 109 |
+
S 28.3366 52.5418 48.9642
|
| 110 |
+
S 28.4347 52.4785 48.8881
|
| 111 |
+
S 28.4797 52.3839 48.8748
|
| 112 |
+
S 28.5273 52.3443 48.9170
|
| 113 |
+
S 28.5311 52.2672 48.9442
|
| 114 |
+
S 28.5712 52.1601 48.9426
|
| 115 |
+
S 28.5492 52.0865 49.0157
|
| 116 |
+
S 28.4599 52.0873 49.1327
|
| 117 |
+
S 28.4630 52.2070 49.1450
|
| 118 |
+
S 28.4645 52.3517 49.0920
|
| 119 |
+
S 28.3560 52.4593 49.0439
|
| 120 |
+
S 28.3173 52.5262 49.0603
|
| 121 |
+
S 28.2997 52.5499 49.1071
|
| 122 |
+
S 28.2660 52.4435 49.2553
|
| 123 |
+
S 28.2994 52.2839 49.4418
|
| 124 |
+
S 28.3849 52.1457 49.4304
|
| 125 |
+
S 28.4050 52.0643 49.4434
|
| 126 |
+
S 28.4204 52.0117 49.3859
|
| 127 |
+
S 28.4336 52.0248 49.4170
|
| 128 |
+
S 28.4225 52.0920 49.4238
|
| 129 |
+
S 28.5515 52.1224 49.4134
|
| 130 |
+
S 28.5723 52.1253 49.3478
|
| 131 |
+
S 28.5140 52.2377 49.3706
|
| 132 |
+
S 28.4558 52.3194 49.3687
|
| 133 |
+
S 28.3965 52.3806 49.4520
|
| 134 |
+
S 28.3308 52.4034 49.3930
|
| 135 |
+
S 28.3332 52.4918 49.3688
|
| 136 |
+
S 28.3510 52.5350 49.3586
|
| 137 |
+
S 28.3232 52.5179 49.4270
|
| 138 |
+
S 28.2809 52.5628 49.4950
|
2xbv_ligand_native_386/MCpath26.xyz
ADDED
|
@@ -0,0 +1,140 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
138
|
| 2 |
+
138
|
| 3 |
+
S 31.5578 50.2467 50.7879
|
| 4 |
+
S 31.5693 50.3306 50.7381
|
| 5 |
+
S 31.4853 50.3976 50.6782
|
| 6 |
+
S 31.3945 50.4737 50.6279
|
| 7 |
+
S 31.3755 50.4977 50.6674
|
| 8 |
+
S 31.3660 50.4915 50.6980
|
| 9 |
+
S 31.4409 50.5007 50.7045
|
| 10 |
+
S 31.4934 50.4901 50.6444
|
| 11 |
+
S 31.4246 50.4009 50.6610
|
| 12 |
+
S 31.4157 50.3693 50.6630
|
| 13 |
+
S 31.5146 50.3858 50.6381
|
| 14 |
+
S 31.6046 50.4543 50.6243
|
| 15 |
+
S 31.5900 50.4544 50.5848
|
| 16 |
+
S 31.5188 50.4257 50.6127
|
| 17 |
+
S 31.4812 50.4268 50.5788
|
| 18 |
+
S 31.4466 50.4053 50.5410
|
| 19 |
+
S 31.4071 50.4063 50.4760
|
| 20 |
+
S 31.4425 50.4401 50.4959
|
| 21 |
+
S 31.5280 50.4491 50.5730
|
| 22 |
+
S 31.4538 50.4436 50.4639
|
| 23 |
+
S 31.3750 50.4250 50.4979
|
| 24 |
+
S 31.4050 50.4473 50.4954
|
| 25 |
+
S 31.4327 50.4352 50.5132
|
| 26 |
+
S 31.4817 50.4104 50.5486
|
| 27 |
+
S 31.5644 50.3965 50.5574
|
| 28 |
+
S 31.6162 50.4616 50.5306
|
| 29 |
+
S 31.6111 50.4622 50.5309
|
| 30 |
+
S 31.5112 50.4505 50.5442
|
| 31 |
+
S 31.4708 50.4424 50.4325
|
| 32 |
+
S 31.5258 50.4360 50.3999
|
| 33 |
+
S 31.5283 50.4844 50.4741
|
| 34 |
+
S 31.6097 50.4517 50.5104
|
| 35 |
+
S 31.6909 50.3957 50.5175
|
| 36 |
+
S 31.6788 50.3561 50.5347
|
| 37 |
+
S 31.5672 50.3499 50.4140
|
| 38 |
+
S 31.5591 50.3639 50.3721
|
| 39 |
+
S 31.5613 50.4262 50.3819
|
| 40 |
+
S 31.5441 50.4846 50.3483
|
| 41 |
+
S 31.5405 50.4881 50.3581
|
| 42 |
+
S 31.5530 50.5301 50.4025
|
| 43 |
+
S 31.5745 50.5570 50.4288
|
| 44 |
+
S 31.6203 50.6640 50.4585
|
| 45 |
+
S 31.6008 50.7612 50.3903
|
| 46 |
+
S 31.5635 50.7344 50.3761
|
| 47 |
+
S 31.5895 50.6355 50.4706
|
| 48 |
+
S 31.5113 50.6030 50.5622
|
| 49 |
+
S 31.4847 50.6789 50.5125
|
| 50 |
+
S 31.5534 50.6558 50.4593
|
| 51 |
+
S 31.5682 50.5566 50.3932
|
| 52 |
+
S 31.4856 50.5354 50.4662
|
| 53 |
+
S 31.4445 50.5171 50.5448
|
| 54 |
+
S 31.3343 50.5763 50.6426
|
| 55 |
+
S 31.3165 50.5688 50.6303
|
| 56 |
+
S 31.3477 50.4458 50.5696
|
| 57 |
+
S 31.4078 50.3635 50.5800
|
| 58 |
+
S 31.4532 50.3032 50.5901
|
| 59 |
+
S 31.4655 50.3589 50.6495
|
| 60 |
+
S 31.4674 50.4029 50.6190
|
| 61 |
+
S 31.4800 50.4078 50.5968
|
| 62 |
+
S 31.4444 50.4379 50.5206
|
| 63 |
+
S 31.4966 50.4573 50.4760
|
| 64 |
+
S 31.5264 50.4722 50.5116
|
| 65 |
+
S 31.4375 50.4418 50.5993
|
| 66 |
+
S 31.4936 50.4308 50.6372
|
| 67 |
+
S 31.5138 50.4779 50.6094
|
| 68 |
+
S 31.4208 50.5415 50.5656
|
| 69 |
+
S 31.3334 50.6517 50.5061
|
| 70 |
+
S 31.2586 50.7757 50.4674
|
| 71 |
+
S 31.2610 50.7926 50.4081
|
| 72 |
+
S 31.2746 50.6075 50.5052
|
| 73 |
+
S 31.3674 50.4928 50.4972
|
| 74 |
+
S 31.3735 50.3477 50.3983
|
| 75 |
+
S 31.3609 50.2430 50.3733
|
| 76 |
+
S 31.3638 50.2170 50.4165
|
| 77 |
+
S 31.3892 50.2890 50.4076
|
| 78 |
+
S 31.3856 50.4240 50.4232
|
| 79 |
+
S 31.4077 50.4977 50.4900
|
| 80 |
+
S 31.4335 50.5233 50.4443
|
| 81 |
+
S 31.5156 50.5391 50.4098
|
| 82 |
+
S 31.4033 50.6553 50.3433
|
| 83 |
+
S 31.3911 50.7182 50.3515
|
| 84 |
+
S 31.3340 50.7609 50.4086
|
| 85 |
+
S 31.2724 50.7009 50.4993
|
| 86 |
+
S 31.1907 50.6539 50.5707
|
| 87 |
+
S 30.8093 50.5545 50.5195
|
| 88 |
+
S 30.2754 50.4511 50.4554
|
| 89 |
+
S 29.8410 50.4105 50.3935
|
| 90 |
+
S 29.5814 50.4784 50.3762
|
| 91 |
+
S 29.4198 50.5506 50.3913
|
| 92 |
+
S 29.2044 50.6326 50.3395
|
| 93 |
+
S 29.2199 50.6757 50.4172
|
| 94 |
+
S 29.3951 50.6942 50.4953
|
| 95 |
+
S 29.5033 50.6753 50.5154
|
| 96 |
+
S 29.5220 50.5846 50.4658
|
| 97 |
+
S 29.4165 50.5292 50.3983
|
| 98 |
+
S 29.2834 50.5477 50.3526
|
| 99 |
+
S 29.2288 50.5851 50.2699
|
| 100 |
+
S 29.2512 50.5710 50.2055
|
| 101 |
+
S 29.2875 50.5426 50.1918
|
| 102 |
+
S 29.2408 50.4873 50.2018
|
| 103 |
+
S 29.2973 50.4171 50.1912
|
| 104 |
+
S 29.3198 50.3961 50.1222
|
| 105 |
+
S 29.2365 50.3866 50.0298
|
| 106 |
+
S 29.2838 50.4347 50.0248
|
| 107 |
+
S 29.2678 50.5145 50.0561
|
| 108 |
+
S 29.2622 50.5959 50.1337
|
| 109 |
+
S 29.2718 50.7305 50.1903
|
| 110 |
+
S 29.1608 50.8049 50.3481
|
| 111 |
+
S 29.1503 50.7448 50.4581
|
| 112 |
+
S 29.1119 50.6815 50.4496
|
| 113 |
+
S 29.0746 50.6014 50.4388
|
| 114 |
+
S 28.9795 50.5692 50.4342
|
| 115 |
+
S 28.8359 50.6115 50.5356
|
| 116 |
+
S 28.7192 50.5537 50.6004
|
| 117 |
+
S 28.6269 50.4907 50.6292
|
| 118 |
+
S 28.5828 50.4531 50.5826
|
| 119 |
+
S 28.5622 50.4359 50.6060
|
| 120 |
+
S 28.5331 50.3735 50.6544
|
| 121 |
+
S 28.4782 50.3235 50.5410
|
| 122 |
+
S 28.3523 50.3027 50.4807
|
| 123 |
+
S 28.2221 50.3033 50.4788
|
| 124 |
+
S 28.1814 50.2930 50.3587
|
| 125 |
+
S 28.2458 50.3234 50.2999
|
| 126 |
+
S 28.2486 50.3152 50.2476
|
| 127 |
+
S 28.1666 50.2484 50.2383
|
| 128 |
+
S 28.0347 50.2403 50.1984
|
| 129 |
+
S 27.9180 50.2147 50.2077
|
| 130 |
+
S 27.8538 50.1360 50.2963
|
| 131 |
+
S 27.8637 50.0944 50.3325
|
| 132 |
+
S 27.8293 50.0186 50.3958
|
| 133 |
+
S 27.7622 50.0443 50.4287
|
| 134 |
+
S 27.5883 50.1200 50.4891
|
| 135 |
+
S 27.5309 50.1365 50.4928
|
| 136 |
+
S 27.4623 50.1584 50.5231
|
| 137 |
+
S 27.3898 50.1965 50.4626
|
| 138 |
+
S 27.3722 50.2645 50.4699
|
| 139 |
+
S 27.3124 50.4227 50.5390
|
| 140 |
+
S 27.3077 50.5439 50.4914
|
2xbv_ligand_native_386/MCpath27.xyz
ADDED
|
@@ -0,0 +1,280 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
278
|
| 2 |
+
278
|
| 3 |
+
S 31.4578 50.5441 50.7211
|
| 4 |
+
S 31.4113 50.5223 50.6787
|
| 5 |
+
S 31.3263 50.5362 50.6417
|
| 6 |
+
S 31.2469 50.5418 50.6986
|
| 7 |
+
S 31.2017 50.4914 50.7094
|
| 8 |
+
S 31.1816 50.3989 50.6829
|
| 9 |
+
S 31.2226 50.3308 50.6296
|
| 10 |
+
S 31.3003 50.3737 50.5667
|
| 11 |
+
S 31.3876 50.4840 50.5217
|
| 12 |
+
S 31.4005 50.5287 50.4867
|
| 13 |
+
S 31.4157 50.6337 50.5541
|
| 14 |
+
S 31.4405 50.7072 50.5648
|
| 15 |
+
S 31.4860 50.7279 50.5986
|
| 16 |
+
S 31.5240 50.6867 50.6247
|
| 17 |
+
S 31.5165 50.6192 50.5956
|
| 18 |
+
S 31.5068 50.6082 50.5781
|
| 19 |
+
S 31.5512 50.6106 50.5365
|
| 20 |
+
S 31.5108 50.5945 50.4708
|
| 21 |
+
S 31.4700 50.5801 50.3886
|
| 22 |
+
S 31.4065 50.5938 50.3584
|
| 23 |
+
S 31.3759 50.5778 50.3561
|
| 24 |
+
S 31.3005 50.5086 50.4256
|
| 25 |
+
S 31.2704 50.3448 50.4524
|
| 26 |
+
S 31.3732 50.2223 50.3643
|
| 27 |
+
S 31.4691 50.1654 50.3160
|
| 28 |
+
S 31.5857 50.1888 50.3114
|
| 29 |
+
S 31.5534 50.2961 50.4123
|
| 30 |
+
S 31.4805 50.3765 50.5107
|
| 31 |
+
S 31.4508 50.4280 50.5679
|
| 32 |
+
S 31.3836 50.4103 50.5287
|
| 33 |
+
S 31.3476 50.3835 50.4069
|
| 34 |
+
S 31.3452 50.3948 50.3004
|
| 35 |
+
S 31.4870 50.4011 50.3298
|
| 36 |
+
S 31.5097 50.3062 50.3688
|
| 37 |
+
S 31.4471 50.4000 50.3727
|
| 38 |
+
S 31.3768 50.4271 50.3248
|
| 39 |
+
S 31.3546 50.4457 50.3430
|
| 40 |
+
S 31.3580 50.3805 50.3943
|
| 41 |
+
S 31.3926 50.2990 50.4761
|
| 42 |
+
S 31.4139 50.2925 50.4355
|
| 43 |
+
S 31.4468 50.2763 50.5344
|
| 44 |
+
S 31.4946 50.2551 50.6621
|
| 45 |
+
S 31.4718 50.2347 50.7443
|
| 46 |
+
S 31.5334 50.2722 50.7845
|
| 47 |
+
S 31.6185 50.3090 50.8332
|
| 48 |
+
S 31.5996 50.3850 50.7916
|
| 49 |
+
S 31.6364 50.3480 50.7876
|
| 50 |
+
S 31.7404 50.3639 50.7011
|
| 51 |
+
S 31.7337 50.4000 50.6101
|
| 52 |
+
S 31.6888 50.4921 50.5239
|
| 53 |
+
S 31.6739 50.5981 50.4845
|
| 54 |
+
S 31.6272 50.5837 50.5180
|
| 55 |
+
S 31.4937 50.5890 50.5671
|
| 56 |
+
S 31.4441 50.6044 50.4745
|
| 57 |
+
S 31.3967 50.6014 50.3972
|
| 58 |
+
S 31.3558 50.5814 50.4083
|
| 59 |
+
S 31.3115 50.6052 50.4371
|
| 60 |
+
S 31.2683 50.6495 50.4046
|
| 61 |
+
S 31.0878 50.6890 50.5503
|
| 62 |
+
S 30.6735 50.7260 50.5698
|
| 63 |
+
S 30.3556 50.7341 50.3842
|
| 64 |
+
S 30.0462 50.7052 50.2934
|
| 65 |
+
S 29.8218 50.6905 50.1241
|
| 66 |
+
S 29.7274 50.6937 50.0693
|
| 67 |
+
S 29.6453 50.7911 50.0277
|
| 68 |
+
S 29.5190 50.9211 49.9881
|
| 69 |
+
S 29.5194 51.0481 50.0480
|
| 70 |
+
S 29.5268 51.1587 50.1264
|
| 71 |
+
S 29.5641 51.2292 50.1799
|
| 72 |
+
S 29.5233 51.2532 50.1376
|
| 73 |
+
S 29.5044 51.2332 50.1883
|
| 74 |
+
S 29.5207 51.1771 50.2290
|
| 75 |
+
S 29.5319 51.1486 50.2347
|
| 76 |
+
S 29.5188 51.0741 50.2551
|
| 77 |
+
S 29.4986 51.1605 50.2816
|
| 78 |
+
S 29.4612 51.2594 50.1739
|
| 79 |
+
S 29.3353 51.3895 50.1428
|
| 80 |
+
S 29.2710 51.5062 50.1601
|
| 81 |
+
S 29.2633 51.6489 50.2160
|
| 82 |
+
S 29.3545 51.6817 50.3256
|
| 83 |
+
S 29.4948 51.7242 50.4307
|
| 84 |
+
S 29.5679 51.6634 50.4713
|
| 85 |
+
S 29.6629 51.5997 50.4128
|
| 86 |
+
S 29.6105 51.4963 50.4068
|
| 87 |
+
S 29.5971 51.4224 50.2896
|
| 88 |
+
S 29.5708 51.3741 50.2604
|
| 89 |
+
S 29.4836 51.4058 50.2534
|
| 90 |
+
S 29.4899 51.4450 50.2383
|
| 91 |
+
S 29.5025 51.5573 50.2483
|
| 92 |
+
S 29.5277 51.6137 50.2934
|
| 93 |
+
S 29.5442 51.7170 50.3163
|
| 94 |
+
S 29.5648 51.8448 50.4263
|
| 95 |
+
S 29.5468 51.9184 50.5125
|
| 96 |
+
S 29.6096 51.9364 50.5352
|
| 97 |
+
S 29.6854 51.9381 50.6081
|
| 98 |
+
S 29.7552 51.9866 50.6840
|
| 99 |
+
S 29.8391 52.1404 50.6887
|
| 100 |
+
S 29.8260 52.3349 50.6458
|
| 101 |
+
S 29.8219 52.4851 50.5671
|
| 102 |
+
S 29.8157 52.6046 50.5487
|
| 103 |
+
S 29.7809 52.7070 50.4708
|
| 104 |
+
S 29.7448 52.7726 50.4263
|
| 105 |
+
S 29.7371 52.8881 50.4259
|
| 106 |
+
S 29.7441 52.9109 50.3626
|
| 107 |
+
S 29.7664 52.9126 50.3059
|
| 108 |
+
S 29.8173 53.1025 50.2279
|
| 109 |
+
S 29.8491 53.2809 50.1657
|
| 110 |
+
S 29.8982 53.3872 50.1116
|
| 111 |
+
S 29.9659 53.5175 50.0749
|
| 112 |
+
S 30.0696 53.6617 50.0605
|
| 113 |
+
S 30.1496 53.7144 50.0707
|
| 114 |
+
S 30.1440 53.7490 50.0185
|
| 115 |
+
S 30.0828 53.8252 49.9225
|
| 116 |
+
S 30.1417 53.8389 49.6784
|
| 117 |
+
S 30.1494 53.8885 49.5539
|
| 118 |
+
S 30.1990 53.8780 49.5389
|
| 119 |
+
S 30.2223 53.8343 49.6018
|
| 120 |
+
S 30.2440 53.8227 49.4803
|
| 121 |
+
S 30.4092 53.7729 49.4059
|
| 122 |
+
S 30.6173 53.6661 49.1800
|
| 123 |
+
S 30.7665 53.5719 49.0411
|
| 124 |
+
S 30.8118 53.4743 48.9935
|
| 125 |
+
S 30.8694 53.4277 49.0562
|
| 126 |
+
S 30.8685 53.4365 49.0162
|
| 127 |
+
S 30.8647 53.4072 49.0423
|
| 128 |
+
S 30.8086 53.4308 49.1392
|
| 129 |
+
S 30.7431 53.4675 49.1701
|
| 130 |
+
S 30.7606 53.4993 49.1282
|
| 131 |
+
S 30.7940 53.4544 49.2384
|
| 132 |
+
S 30.8294 53.3956 49.3598
|
| 133 |
+
S 30.7610 53.3609 49.5238
|
| 134 |
+
S 30.8146 53.3664 49.5783
|
| 135 |
+
S 30.8826 53.2897 49.5951
|
| 136 |
+
S 30.8744 53.1772 49.5299
|
| 137 |
+
S 30.8650 53.1133 49.5102
|
| 138 |
+
S 30.7962 53.0663 49.5150
|
| 139 |
+
S 30.7780 53.0740 49.4930
|
| 140 |
+
S 30.7241 53.0605 49.4803
|
| 141 |
+
S 30.6881 53.0669 49.4665
|
| 142 |
+
S 30.6541 53.1433 49.5631
|
| 143 |
+
S 30.6484 53.2598 49.5487
|
| 144 |
+
S 30.7172 53.3173 49.5954
|
| 145 |
+
S 30.7020 53.4541 49.5649
|
| 146 |
+
S 30.6422 53.5179 49.5496
|
| 147 |
+
S 30.6088 53.6052 49.5565
|
| 148 |
+
S 30.5567 53.6829 49.5640
|
| 149 |
+
S 30.5408 53.6733 49.4499
|
| 150 |
+
S 30.6176 53.6110 49.2798
|
| 151 |
+
S 30.6627 53.6026 49.2169
|
| 152 |
+
S 30.7368 53.6095 49.1054
|
| 153 |
+
S 30.6900 53.6355 49.0409
|
| 154 |
+
S 30.6063 53.7288 49.0597
|
| 155 |
+
S 30.5612 53.7108 49.0522
|
| 156 |
+
S 30.5699 53.7677 49.0886
|
| 157 |
+
S 30.5951 53.8059 49.1546
|
| 158 |
+
S 30.6643 53.8247 49.2438
|
| 159 |
+
S 30.7111 53.9658 49.2861
|
| 160 |
+
S 30.7185 54.1533 49.4010
|
| 161 |
+
S 30.6347 54.3362 49.5474
|
| 162 |
+
S 30.5505 54.5498 49.5594
|
| 163 |
+
S 30.4547 54.8386 49.6220
|
| 164 |
+
S 30.3803 55.1160 49.5794
|
| 165 |
+
S 30.3926 55.2433 49.5410
|
| 166 |
+
S 30.2826 55.3258 49.4608
|
| 167 |
+
S 30.1264 55.3952 49.4312
|
| 168 |
+
S 30.0923 55.4476 49.4229
|
| 169 |
+
S 30.1353 55.5914 49.3434
|
| 170 |
+
S 30.0374 55.7197 49.2943
|
| 171 |
+
S 29.9400 55.7788 49.2753
|
| 172 |
+
S 29.8180 55.7935 49.2136
|
| 173 |
+
S 29.6577 55.8189 49.1909
|
| 174 |
+
S 29.6772 55.9291 49.1338
|
| 175 |
+
S 29.7525 55.9827 49.0590
|
| 176 |
+
S 29.7553 55.9270 48.9500
|
| 177 |
+
S 29.7345 55.8826 48.8121
|
| 178 |
+
S 29.7313 55.9667 48.7013
|
| 179 |
+
S 29.7244 55.9877 48.6080
|
| 180 |
+
S 29.6420 55.9851 48.4318
|
| 181 |
+
S 29.5914 56.0077 48.3042
|
| 182 |
+
S 29.5176 55.9771 48.1316
|
| 183 |
+
S 29.4969 56.1377 47.9954
|
| 184 |
+
S 29.5193 56.3120 47.8687
|
| 185 |
+
S 29.5758 56.4174 47.7776
|
| 186 |
+
S 29.5909 56.4328 47.6602
|
| 187 |
+
S 29.5914 56.5358 47.5810
|
| 188 |
+
S 29.5957 56.5950 47.5788
|
| 189 |
+
S 29.6349 56.7052 47.6012
|
| 190 |
+
S 29.7356 56.7763 47.6027
|
| 191 |
+
S 29.7874 56.7527 47.5846
|
| 192 |
+
S 29.7499 56.7362 47.5273
|
| 193 |
+
S 29.7034 56.7058 47.5240
|
| 194 |
+
S 29.7541 56.7846 47.4655
|
| 195 |
+
S 29.8481 56.8673 47.3826
|
| 196 |
+
S 29.9152 56.8362 47.3251
|
| 197 |
+
S 29.9417 56.8349 47.3025
|
| 198 |
+
S 29.9680 57.0116 47.2586
|
| 199 |
+
S 30.0136 57.1906 47.2787
|
| 200 |
+
S 29.9811 57.3632 47.2953
|
| 201 |
+
S 29.8837 57.5786 47.2732
|
| 202 |
+
S 29.8355 57.8019 47.2319
|
| 203 |
+
S 29.8049 57.9338 47.1095
|
| 204 |
+
S 29.7973 58.0116 47.1605
|
| 205 |
+
S 29.7779 58.0857 47.2054
|
| 206 |
+
S 29.7524 58.1295 47.3004
|
| 207 |
+
S 29.6180 58.0673 47.4483
|
| 208 |
+
S 29.5106 58.0060 47.4840
|
| 209 |
+
S 29.4980 57.9768 47.4292
|
| 210 |
+
S 29.5325 57.9660 47.4299
|
| 211 |
+
S 29.5923 57.9551 47.4300
|
| 212 |
+
S 29.6672 57.9532 47.3713
|
| 213 |
+
S 29.7010 57.9855 47.4510
|
| 214 |
+
S 29.7308 58.0462 47.5291
|
| 215 |
+
S 29.7153 58.1573 47.4784
|
| 216 |
+
S 29.5978 58.2831 47.4674
|
| 217 |
+
S 29.4511 58.4075 47.4959
|
| 218 |
+
S 29.3714 58.6412 47.5838
|
| 219 |
+
S 29.3284 58.8313 47.6255
|
| 220 |
+
S 29.2975 58.8947 47.6679
|
| 221 |
+
S 29.3206 58.8264 47.6165
|
| 222 |
+
S 29.4431 58.7851 47.5540
|
| 223 |
+
S 29.4882 58.7772 47.4596
|
| 224 |
+
S 29.5306 58.7579 47.4341
|
| 225 |
+
S 29.4941 58.8586 47.3751
|
| 226 |
+
S 29.4130 59.0387 47.3224
|
| 227 |
+
S 29.3449 59.2224 47.3959
|
| 228 |
+
S 29.3042 59.2761 47.4740
|
| 229 |
+
S 29.2188 59.2743 47.4591
|
| 230 |
+
S 29.0440 59.2697 47.3882
|
| 231 |
+
S 28.8864 59.3053 47.3444
|
| 232 |
+
S 28.7897 59.2779 47.3279
|
| 233 |
+
S 28.7113 59.2710 47.4566
|
| 234 |
+
S 28.5661 59.2945 47.5378
|
| 235 |
+
S 28.3718 59.3311 47.5977
|
| 236 |
+
S 28.2445 59.4596 47.6454
|
| 237 |
+
S 28.2338 59.6038 47.7070
|
| 238 |
+
S 28.2252 59.6502 47.7204
|
| 239 |
+
S 28.1730 59.5882 47.7626
|
| 240 |
+
S 28.1391 59.5672 47.7692
|
| 241 |
+
S 28.0676 59.5966 47.6156
|
| 242 |
+
S 27.9640 59.5726 47.4880
|
| 243 |
+
S 27.8333 59.5075 47.4257
|
| 244 |
+
S 27.7597 59.4084 47.2623
|
| 245 |
+
S 27.7484 59.2676 47.1618
|
| 246 |
+
S 27.7454 59.1773 47.0972
|
| 247 |
+
S 27.7059 59.0845 47.0363
|
| 248 |
+
S 27.6350 59.0528 46.9968
|
| 249 |
+
S 27.6084 59.0559 47.0105
|
| 250 |
+
S 27.6257 59.0896 47.0435
|
| 251 |
+
S 27.5583 59.2263 47.1034
|
| 252 |
+
S 27.4670 59.3086 47.2000
|
| 253 |
+
S 27.4603 59.3455 47.2312
|
| 254 |
+
S 27.3899 59.3468 47.2096
|
| 255 |
+
S 27.3349 59.3357 47.1721
|
| 256 |
+
S 27.2971 59.3729 47.2492
|
| 257 |
+
S 27.3128 59.3723 47.3627
|
| 258 |
+
S 27.3521 59.4081 47.4098
|
| 259 |
+
S 27.3809 59.4353 47.4683
|
| 260 |
+
S 27.3750 59.4816 47.6272
|
| 261 |
+
S 27.3440 59.5317 47.8002
|
| 262 |
+
S 27.2840 59.5778 47.8913
|
| 263 |
+
S 27.3449 59.5524 47.9380
|
| 264 |
+
S 27.3419 59.5426 47.9046
|
| 265 |
+
S 27.2855 59.4755 47.7877
|
| 266 |
+
S 27.3378 59.3353 47.7644
|
| 267 |
+
S 27.3352 59.2483 47.8300
|
| 268 |
+
S 27.3540 59.2349 47.7504
|
| 269 |
+
S 27.3890 59.2695 47.6733
|
| 270 |
+
S 27.3231 59.3089 47.6659
|
| 271 |
+
S 27.2714 59.3466 47.7123
|
| 272 |
+
S 27.3240 59.3782 47.7748
|
| 273 |
+
S 27.4015 59.4176 47.8012
|
| 274 |
+
S 27.3742 59.4468 47.7887
|
| 275 |
+
S 27.4168 59.4106 47.6742
|
| 276 |
+
S 27.4452 59.3915 47.6117
|
| 277 |
+
S 27.4527 59.4211 47.6536
|
| 278 |
+
S 27.4640 59.5000 47.6478
|
| 279 |
+
S 27.3643 59.6859 47.7019
|
| 280 |
+
S 27.2640 59.8257 47.7384
|
2xbv_ligand_native_386/MCpath28.xyz
ADDED
|
@@ -0,0 +1,81 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
79
|
| 2 |
+
79
|
| 3 |
+
S 31.5873 50.5152 50.4803
|
| 4 |
+
S 31.5651 50.4456 50.4542
|
| 5 |
+
S 31.5721 50.3699 50.4446
|
| 6 |
+
S 31.5904 50.3237 50.4609
|
| 7 |
+
S 31.6797 50.3625 50.4743
|
| 8 |
+
S 31.7517 50.3451 50.4889
|
| 9 |
+
S 31.7720 50.2985 50.4431
|
| 10 |
+
S 31.7138 50.3519 50.4183
|
| 11 |
+
S 31.7284 50.4119 50.4094
|
| 12 |
+
S 31.7282 50.4033 50.4141
|
| 13 |
+
S 31.6509 50.4755 50.4636
|
| 14 |
+
S 31.5370 50.5433 50.4325
|
| 15 |
+
S 31.5157 50.5461 50.3916
|
| 16 |
+
S 31.4485 50.4813 50.4128
|
| 17 |
+
S 31.3938 50.4873 50.4296
|
| 18 |
+
S 31.3549 50.5528 50.4292
|
| 19 |
+
S 31.3275 50.5971 50.3822
|
| 20 |
+
S 31.3333 50.5518 50.3630
|
| 21 |
+
S 31.4038 50.5695 50.4522
|
| 22 |
+
S 31.5438 50.5953 50.5872
|
| 23 |
+
S 31.5122 50.6721 50.6679
|
| 24 |
+
S 31.4518 50.6942 50.6942
|
| 25 |
+
S 31.4442 50.6802 50.7345
|
| 26 |
+
S 31.3647 50.6415 50.6364
|
| 27 |
+
S 31.2776 50.6583 50.6729
|
| 28 |
+
S 31.2916 50.7053 50.6879
|
| 29 |
+
S 31.3532 50.7948 50.6923
|
| 30 |
+
S 31.4245 50.8109 50.5852
|
| 31 |
+
S 31.4255 50.8220 50.5527
|
| 32 |
+
S 31.3492 50.8410 50.4597
|
| 33 |
+
S 31.4025 50.9514 50.4059
|
| 34 |
+
S 31.4152 51.0481 50.4060
|
| 35 |
+
S 31.4277 51.0886 50.3626
|
| 36 |
+
S 31.4116 51.0957 50.3184
|
| 37 |
+
S 31.4050 51.1909 50.3395
|
| 38 |
+
S 31.4270 51.2587 50.4375
|
| 39 |
+
S 31.3681 51.4362 50.4618
|
| 40 |
+
S 31.2959 51.5349 50.4492
|
| 41 |
+
S 31.2893 51.4711 50.3554
|
| 42 |
+
S 31.2591 51.5470 50.2378
|
| 43 |
+
S 31.1165 51.6215 50.2166
|
| 44 |
+
S 31.0240 51.6702 50.1791
|
| 45 |
+
S 30.9060 51.7686 50.1302
|
| 46 |
+
S 30.6846 51.8019 50.0917
|
| 47 |
+
S 30.5974 51.8067 50.0463
|
| 48 |
+
S 30.4724 51.7646 49.9949
|
| 49 |
+
S 30.4640 51.6519 50.0003
|
| 50 |
+
S 30.4820 51.5261 49.9979
|
| 51 |
+
S 30.4571 51.4638 50.0425
|
| 52 |
+
S 30.4095 51.4633 50.0914
|
| 53 |
+
S 30.4372 51.4554 50.0583
|
| 54 |
+
S 30.5030 51.4643 50.0787
|
| 55 |
+
S 30.4085 51.4972 50.1562
|
| 56 |
+
S 30.3782 51.5697 50.2310
|
| 57 |
+
S 30.3216 51.5829 50.3624
|
| 58 |
+
S 30.2981 51.5860 50.3648
|
| 59 |
+
S 30.3237 51.6059 50.3600
|
| 60 |
+
S 30.2971 51.6380 50.4311
|
| 61 |
+
S 30.2303 51.7310 50.4356
|
| 62 |
+
S 30.1383 51.6792 50.3291
|
| 63 |
+
S 30.0515 51.5642 50.2139
|
| 64 |
+
S 29.9639 51.4446 50.1879
|
| 65 |
+
S 29.9257 51.3823 50.2150
|
| 66 |
+
S 29.8803 51.3582 50.3134
|
| 67 |
+
S 29.7859 51.2970 50.3073
|
| 68 |
+
S 29.6673 51.2266 50.2914
|
| 69 |
+
S 29.5967 51.1690 50.2045
|
| 70 |
+
S 29.4975 51.1674 50.1957
|
| 71 |
+
S 29.3702 51.2116 50.2191
|
| 72 |
+
S 29.2733 51.4112 50.1409
|
| 73 |
+
S 29.2775 51.5120 50.0547
|
| 74 |
+
S 29.2720 51.4715 49.9520
|
| 75 |
+
S 29.2757 51.4385 49.8487
|
| 76 |
+
S 29.3089 51.5165 49.7155
|
| 77 |
+
S 29.3076 51.5784 49.5780
|
| 78 |
+
S 29.2896 51.5504 49.4210
|
| 79 |
+
S 29.2601 51.5041 49.2339
|
| 80 |
+
S 29.2408 51.4354 49.0376
|
| 81 |
+
S 29.1704 51.4456 48.8436
|
2xbv_ligand_native_386/MCpath29.xyz
ADDED
|
@@ -0,0 +1,468 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
466
|
| 2 |
+
466
|
| 3 |
+
S 31.4703 50.5681 50.7021
|
| 4 |
+
S 31.4421 50.5508 50.6383
|
| 5 |
+
S 31.4203 50.5561 50.6550
|
| 6 |
+
S 31.3598 50.5901 50.6933
|
| 7 |
+
S 31.2928 50.6697 50.7128
|
| 8 |
+
S 31.2590 50.6794 50.6305
|
| 9 |
+
S 31.3657 50.7304 50.5505
|
| 10 |
+
S 31.4916 50.6729 50.4713
|
| 11 |
+
S 31.5758 50.6282 50.4501
|
| 12 |
+
S 31.6556 50.6174 50.5445
|
| 13 |
+
S 31.7084 50.6308 50.6068
|
| 14 |
+
S 31.6585 50.5670 50.6929
|
| 15 |
+
S 31.5899 50.4718 50.6793
|
| 16 |
+
S 31.6204 50.4121 50.6535
|
| 17 |
+
S 31.6720 50.3320 50.6214
|
| 18 |
+
S 31.6602 50.1950 50.6307
|
| 19 |
+
S 31.5931 50.1109 50.6320
|
| 20 |
+
S 31.4901 50.2174 50.5912
|
| 21 |
+
S 31.4630 50.3328 50.5120
|
| 22 |
+
S 31.4588 50.4015 50.4764
|
| 23 |
+
S 31.5111 50.5182 50.4932
|
| 24 |
+
S 31.6260 50.5616 50.5823
|
| 25 |
+
S 31.6881 50.5827 50.5369
|
| 26 |
+
S 31.6399 50.5483 50.4653
|
| 27 |
+
S 31.6225 50.5359 50.4162
|
| 28 |
+
S 31.5805 50.5688 50.3927
|
| 29 |
+
S 31.5355 50.5563 50.4795
|
| 30 |
+
S 31.5074 50.5201 50.5104
|
| 31 |
+
S 31.4659 50.5503 50.5072
|
| 32 |
+
S 31.5615 50.5879 50.4909
|
| 33 |
+
S 31.5788 50.4843 50.4782
|
| 34 |
+
S 31.5128 50.4184 50.5167
|
| 35 |
+
S 31.4317 50.3903 50.4808
|
| 36 |
+
S 31.3450 50.3865 50.4964
|
| 37 |
+
S 31.2991 50.4615 50.5993
|
| 38 |
+
S 31.3820 50.4644 50.5598
|
| 39 |
+
S 31.4634 50.4882 50.4820
|
| 40 |
+
S 31.4638 50.5681 50.5550
|
| 41 |
+
S 31.4573 50.5731 50.6218
|
| 42 |
+
S 31.4044 50.4870 50.6556
|
| 43 |
+
S 31.4347 50.5304 50.5617
|
| 44 |
+
S 31.4746 50.5933 50.5349
|
| 45 |
+
S 31.4392 50.6140 50.5007
|
| 46 |
+
S 31.4815 50.6288 50.3929
|
| 47 |
+
S 31.5194 50.4893 50.4096
|
| 48 |
+
S 31.5534 50.3286 50.4297
|
| 49 |
+
S 31.5786 50.2835 50.2985
|
| 50 |
+
S 31.5506 50.3210 50.1936
|
| 51 |
+
S 31.4692 50.3069 50.1160
|
| 52 |
+
S 31.3898 50.1944 50.1404
|
| 53 |
+
S 31.3281 50.1710 50.2294
|
| 54 |
+
S 31.4047 50.2546 50.2881
|
| 55 |
+
S 31.5244 50.3454 50.4036
|
| 56 |
+
S 31.5975 50.3648 50.5734
|
| 57 |
+
S 31.6805 50.3714 50.5786
|
| 58 |
+
S 31.6219 50.4660 50.5547
|
| 59 |
+
S 31.5975 50.4594 50.5054
|
| 60 |
+
S 31.6502 50.3919 50.5485
|
| 61 |
+
S 31.6236 50.3471 50.6124
|
| 62 |
+
S 31.6009 50.2854 50.5309
|
| 63 |
+
S 31.4865 50.2379 50.5026
|
| 64 |
+
S 31.4616 50.2698 50.5742
|
| 65 |
+
S 31.3540 50.3064 50.5328
|
| 66 |
+
S 31.3087 50.4228 50.4359
|
| 67 |
+
S 31.2896 50.4086 50.3835
|
| 68 |
+
S 31.3637 50.4026 50.3861
|
| 69 |
+
S 31.3330 50.4288 50.3804
|
| 70 |
+
S 31.3997 50.4193 50.4652
|
| 71 |
+
S 31.4183 50.3848 50.4927
|
| 72 |
+
S 31.3385 50.3403 50.4720
|
| 73 |
+
S 31.3787 50.3299 50.4085
|
| 74 |
+
S 31.4714 50.2699 50.4173
|
| 75 |
+
S 31.5793 50.3069 50.4943
|
| 76 |
+
S 31.6405 50.3767 50.6097
|
| 77 |
+
S 31.7261 50.4056 50.5682
|
| 78 |
+
S 31.6999 50.4761 50.5602
|
| 79 |
+
S 31.6736 50.5663 50.6481
|
| 80 |
+
S 31.5732 50.6324 50.7424
|
| 81 |
+
S 31.5843 50.6666 50.7463
|
| 82 |
+
S 31.6256 50.6563 50.7178
|
| 83 |
+
S 31.6692 50.5758 50.6622
|
| 84 |
+
S 31.6376 50.4568 50.5430
|
| 85 |
+
S 31.6227 50.4497 50.4889
|
| 86 |
+
S 31.6385 50.4980 50.4242
|
| 87 |
+
S 31.6298 50.5822 50.4122
|
| 88 |
+
S 31.6131 50.5696 50.4672
|
| 89 |
+
S 31.6814 50.6548 50.5067
|
| 90 |
+
S 31.6663 50.5478 50.5574
|
| 91 |
+
S 31.5981 50.4874 50.5302
|
| 92 |
+
S 31.4524 50.4643 50.5526
|
| 93 |
+
S 31.4191 50.4206 50.5493
|
| 94 |
+
S 31.3882 50.3390 50.5275
|
| 95 |
+
S 31.3397 50.2975 50.4280
|
| 96 |
+
S 31.3565 50.3325 50.2365
|
| 97 |
+
S 31.4241 50.3923 50.1907
|
| 98 |
+
S 31.4506 50.4444 50.2614
|
| 99 |
+
S 31.5483 50.4189 50.3964
|
| 100 |
+
S 31.6464 50.4289 50.5314
|
| 101 |
+
S 31.6730 50.4817 50.5842
|
| 102 |
+
S 31.6250 50.4848 50.5967
|
| 103 |
+
S 31.6669 50.5018 50.5634
|
| 104 |
+
S 31.6470 50.5174 50.5520
|
| 105 |
+
S 31.6331 50.4871 50.6337
|
| 106 |
+
S 31.6188 50.4703 50.7091
|
| 107 |
+
S 31.6297 50.4931 50.7560
|
| 108 |
+
S 31.6050 50.4718 50.7094
|
| 109 |
+
S 31.5246 50.5132 50.6616
|
| 110 |
+
S 31.4474 50.5675 50.5794
|
| 111 |
+
S 31.4761 50.6185 50.4519
|
| 112 |
+
S 31.5298 50.6430 50.4040
|
| 113 |
+
S 31.5022 50.5825 50.4171
|
| 114 |
+
S 31.4874 50.5779 50.5196
|
| 115 |
+
S 31.4857 50.5438 50.6051
|
| 116 |
+
S 31.4564 50.5007 50.6113
|
| 117 |
+
S 31.4510 50.4426 50.5683
|
| 118 |
+
S 31.5022 50.4358 50.6229
|
| 119 |
+
S 31.5473 50.3388 50.6195
|
| 120 |
+
S 31.5680 50.2957 50.6180
|
| 121 |
+
S 31.6283 50.2586 50.6255
|
| 122 |
+
S 31.6270 50.2184 50.5895
|
| 123 |
+
S 31.5774 50.2256 50.5422
|
| 124 |
+
S 31.4649 50.2713 50.5081
|
| 125 |
+
S 31.3771 50.3970 50.4487
|
| 126 |
+
S 31.3420 50.4625 50.4705
|
| 127 |
+
S 31.3315 50.5493 50.4531
|
| 128 |
+
S 31.2778 50.5963 50.3234
|
| 129 |
+
S 31.2762 50.5522 50.2901
|
| 130 |
+
S 31.2824 50.5141 50.3593
|
| 131 |
+
S 31.3513 50.4773 50.3854
|
| 132 |
+
S 31.4155 50.4563 50.4143
|
| 133 |
+
S 31.4065 50.3538 50.4676
|
| 134 |
+
S 31.4454 50.1505 50.4970
|
| 135 |
+
S 31.5547 50.1242 50.5936
|
| 136 |
+
S 31.5582 50.1851 50.6596
|
| 137 |
+
S 31.5190 50.2458 50.7020
|
| 138 |
+
S 31.5836 50.3260 50.7434
|
| 139 |
+
S 31.6139 50.3310 50.7500
|
| 140 |
+
S 31.5220 50.2984 50.6719
|
| 141 |
+
S 31.4787 50.2913 50.5774
|
| 142 |
+
S 31.5599 50.3052 50.4379
|
| 143 |
+
S 31.5752 50.2747 50.2932
|
| 144 |
+
S 31.4854 50.3182 50.3170
|
| 145 |
+
S 31.4305 50.3323 50.3820
|
| 146 |
+
S 31.4283 50.3683 50.4626
|
| 147 |
+
S 31.4090 50.3989 50.4749
|
| 148 |
+
S 31.5373 50.5195 50.4711
|
| 149 |
+
S 31.6066 50.6345 50.5491
|
| 150 |
+
S 31.5302 50.7145 50.5077
|
| 151 |
+
S 31.4235 50.8014 50.4811
|
| 152 |
+
S 31.4406 50.8403 50.4378
|
| 153 |
+
S 31.3536 50.8614 50.3224
|
| 154 |
+
S 31.3047 50.8668 50.3814
|
| 155 |
+
S 31.2877 50.8212 50.4242
|
| 156 |
+
S 31.2193 50.7418 50.4314
|
| 157 |
+
S 30.6599 50.6933 50.4192
|
| 158 |
+
S 29.8668 50.7260 50.3392
|
| 159 |
+
S 29.3391 50.8270 50.1608
|
| 160 |
+
S 28.9353 50.8234 50.0491
|
| 161 |
+
S 28.8580 50.8769 49.9865
|
| 162 |
+
S 28.8574 50.8336 49.9250
|
| 163 |
+
S 28.9498 50.8018 50.0049
|
| 164 |
+
S 29.1014 50.7214 50.0850
|
| 165 |
+
S 29.2202 50.6255 50.1435
|
| 166 |
+
S 29.2878 50.6233 50.1792
|
| 167 |
+
S 29.2360 50.6463 50.2129
|
| 168 |
+
S 29.3080 50.6362 50.3136
|
| 169 |
+
S 29.2012 50.6845 50.3228
|
| 170 |
+
S 29.1578 50.6204 50.3218
|
| 171 |
+
S 29.2595 50.5456 50.2643
|
| 172 |
+
S 29.2584 50.4450 50.2055
|
| 173 |
+
S 29.1559 50.3767 50.1062
|
| 174 |
+
S 29.1215 50.4252 50.0321
|
| 175 |
+
S 29.0983 50.5019 49.9278
|
| 176 |
+
S 29.2241 50.5753 49.8988
|
| 177 |
+
S 29.3285 50.5902 49.8164
|
| 178 |
+
S 29.2308 50.5616 49.6537
|
| 179 |
+
S 29.2560 50.5277 49.4560
|
| 180 |
+
S 29.3905 50.4451 49.3401
|
| 181 |
+
S 29.4654 50.4643 49.1721
|
| 182 |
+
S 29.3885 50.5431 49.0119
|
| 183 |
+
S 29.2519 50.6925 48.8775
|
| 184 |
+
S 29.3380 50.8299 48.8505
|
| 185 |
+
S 29.4562 50.8532 48.7714
|
| 186 |
+
S 29.5867 50.8784 48.6755
|
| 187 |
+
S 29.6332 50.8532 48.6283
|
| 188 |
+
S 29.6606 50.8624 48.6083
|
| 189 |
+
S 29.6636 50.8877 48.5705
|
| 190 |
+
S 29.7339 50.9197 48.5319
|
| 191 |
+
S 29.8067 51.0548 48.5042
|
| 192 |
+
S 29.8135 51.1542 48.5028
|
| 193 |
+
S 29.7803 51.2478 48.4124
|
| 194 |
+
S 29.7027 51.4295 48.3121
|
| 195 |
+
S 29.5771 51.6848 48.2469
|
| 196 |
+
S 29.5160 51.8824 48.1759
|
| 197 |
+
S 29.5445 52.0212 48.1452
|
| 198 |
+
S 29.5846 52.1985 48.2204
|
| 199 |
+
S 29.5696 52.3292 48.2970
|
| 200 |
+
S 29.5456 52.4316 48.2864
|
| 201 |
+
S 29.5076 52.5037 48.3113
|
| 202 |
+
S 29.4400 52.4816 48.2886
|
| 203 |
+
S 29.3753 52.5724 48.2826
|
| 204 |
+
S 29.2156 52.6268 48.2794
|
| 205 |
+
S 29.1639 52.6678 48.2512
|
| 206 |
+
S 29.2418 52.6724 48.2662
|
| 207 |
+
S 29.3427 52.6776 48.2810
|
| 208 |
+
S 29.3240 52.6813 48.3121
|
| 209 |
+
S 29.3505 52.7511 48.3978
|
| 210 |
+
S 29.3891 52.8835 48.5067
|
| 211 |
+
S 29.3832 52.9927 48.5863
|
| 212 |
+
S 29.3878 53.1489 48.5435
|
| 213 |
+
S 29.3550 53.3400 48.4106
|
| 214 |
+
S 29.4158 53.5232 48.3618
|
| 215 |
+
S 29.5196 53.6460 48.3251
|
| 216 |
+
S 29.6304 53.6568 48.2363
|
| 217 |
+
S 29.6772 53.5974 48.1709
|
| 218 |
+
S 29.6908 53.5936 48.1746
|
| 219 |
+
S 29.7627 53.5755 48.2212
|
| 220 |
+
S 29.8121 53.5581 48.3151
|
| 221 |
+
S 29.7297 53.6089 48.2234
|
| 222 |
+
S 29.6810 53.6123 48.0801
|
| 223 |
+
S 29.6947 53.6051 48.0323
|
| 224 |
+
S 29.6972 53.6603 48.1066
|
| 225 |
+
S 29.6328 53.6785 48.1704
|
| 226 |
+
S 29.6214 53.7358 48.2391
|
| 227 |
+
S 29.6168 53.7694 48.3716
|
| 228 |
+
S 29.6385 53.7453 48.4556
|
| 229 |
+
S 29.6567 53.6966 48.5197
|
| 230 |
+
S 29.6144 53.7123 48.5289
|
| 231 |
+
S 29.7054 53.7940 48.5576
|
| 232 |
+
S 29.7962 53.7477 48.5638
|
| 233 |
+
S 29.8221 53.6299 48.5794
|
| 234 |
+
S 29.8151 53.4885 48.6428
|
| 235 |
+
S 29.8178 53.3827 48.6385
|
| 236 |
+
S 29.8297 53.3269 48.6289
|
| 237 |
+
S 29.8579 53.3068 48.6682
|
| 238 |
+
S 29.7957 53.2986 48.6755
|
| 239 |
+
S 29.7899 53.2706 48.6072
|
| 240 |
+
S 29.7779 53.1969 48.5776
|
| 241 |
+
S 29.6605 53.1962 48.5218
|
| 242 |
+
S 29.5765 53.2628 48.5310
|
| 243 |
+
S 29.5372 53.3428 48.5623
|
| 244 |
+
S 29.4545 53.3629 48.6085
|
| 245 |
+
S 29.3698 53.3902 48.5985
|
| 246 |
+
S 29.3893 53.4070 48.5787
|
| 247 |
+
S 29.3328 53.3519 48.6122
|
| 248 |
+
S 29.2726 53.3642 48.7713
|
| 249 |
+
S 29.3519 53.3410 48.9821
|
| 250 |
+
S 29.4082 53.2824 49.2443
|
| 251 |
+
S 29.5195 53.2322 49.4270
|
| 252 |
+
S 29.5588 53.1942 49.6759
|
| 253 |
+
S 29.6216 53.1336 49.9151
|
| 254 |
+
S 29.6415 53.1014 50.1317
|
| 255 |
+
S 29.7242 52.9949 50.1736
|
| 256 |
+
S 29.8625 52.9110 50.1816
|
| 257 |
+
S 29.8974 52.7933 50.2431
|
| 258 |
+
S 29.7467 52.7687 50.3598
|
| 259 |
+
S 29.5741 52.7176 50.4001
|
| 260 |
+
S 29.3681 52.7024 50.4263
|
| 261 |
+
S 29.1580 52.6604 50.3819
|
| 262 |
+
S 29.0516 52.5553 50.3133
|
| 263 |
+
S 29.0235 52.4831 50.2033
|
| 264 |
+
S 29.0080 52.4695 50.1871
|
| 265 |
+
S 29.0097 52.5402 50.2633
|
| 266 |
+
S 28.9649 52.6040 50.3133
|
| 267 |
+
S 28.8318 52.6318 50.3325
|
| 268 |
+
S 28.7440 52.5685 50.3004
|
| 269 |
+
S 28.5964 52.5393 50.2989
|
| 270 |
+
S 28.4674 52.5790 50.2693
|
| 271 |
+
S 28.3288 52.5245 50.2320
|
| 272 |
+
S 28.3666 52.5182 50.2766
|
| 273 |
+
S 28.5283 52.5407 50.3962
|
| 274 |
+
S 28.6215 52.5401 50.5018
|
| 275 |
+
S 28.6266 52.5599 50.5765
|
| 276 |
+
S 28.6255 52.6421 50.6202
|
| 277 |
+
S 28.5415 52.5840 50.7370
|
| 278 |
+
S 28.4900 52.5016 50.8483
|
| 279 |
+
S 28.4506 52.4071 50.9051
|
| 280 |
+
S 28.4080 52.3276 50.9441
|
| 281 |
+
S 28.4737 52.2598 50.9629
|
| 282 |
+
S 28.6099 52.0971 50.9603
|
| 283 |
+
S 28.8277 52.0641 50.9928
|
| 284 |
+
S 28.9379 52.0636 51.0447
|
| 285 |
+
S 28.9999 52.0845 51.1994
|
| 286 |
+
S 28.9709 52.1462 51.4165
|
| 287 |
+
S 28.8908 52.1891 51.5167
|
| 288 |
+
S 28.8943 52.1715 51.6073
|
| 289 |
+
S 28.8860 52.0688 51.6097
|
| 290 |
+
S 28.8541 52.0054 51.6458
|
| 291 |
+
S 28.7921 51.9619 51.6776
|
| 292 |
+
S 28.7531 51.9603 51.7240
|
| 293 |
+
S 28.6892 51.8559 51.6780
|
| 294 |
+
S 28.6342 51.7399 51.6329
|
| 295 |
+
S 28.5239 51.6452 51.5698
|
| 296 |
+
S 28.4174 51.5695 51.6287
|
| 297 |
+
S 28.3899 51.6142 51.7671
|
| 298 |
+
S 28.4074 51.6487 51.8059
|
| 299 |
+
S 28.4098 51.5905 51.9315
|
| 300 |
+
S 28.4944 51.5801 52.0257
|
| 301 |
+
S 28.6632 51.5284 52.1046
|
| 302 |
+
S 28.7782 51.5495 52.2360
|
| 303 |
+
S 28.7575 51.6243 52.2605
|
| 304 |
+
S 28.6978 51.7041 52.1946
|
| 305 |
+
S 28.8440 51.7800 52.1145
|
| 306 |
+
S 28.8858 51.8841 52.1143
|
| 307 |
+
S 28.8666 51.9587 52.0421
|
| 308 |
+
S 28.8715 52.0228 51.9845
|
| 309 |
+
S 28.8585 52.0652 51.9352
|
| 310 |
+
S 28.8371 52.2011 51.9261
|
| 311 |
+
S 28.8690 52.3247 52.0036
|
| 312 |
+
S 28.9374 52.4098 52.0997
|
| 313 |
+
S 28.9209 52.4986 52.1184
|
| 314 |
+
S 28.9325 52.6322 52.1362
|
| 315 |
+
S 28.9410 52.8113 52.1518
|
| 316 |
+
S 28.9233 52.9873 52.1384
|
| 317 |
+
S 28.9913 53.1136 52.1235
|
| 318 |
+
S 29.0330 53.2793 52.1211
|
| 319 |
+
S 29.0769 53.4053 52.0974
|
| 320 |
+
S 28.9867 53.4900 52.1632
|
| 321 |
+
S 28.8932 53.5039 52.2164
|
| 322 |
+
S 28.9009 53.5323 52.2210
|
| 323 |
+
S 28.7681 53.5421 52.0649
|
| 324 |
+
S 28.7189 53.5028 51.9945
|
| 325 |
+
S 28.5783 53.5936 51.9839
|
| 326 |
+
S 28.4073 53.6561 51.9790
|
| 327 |
+
S 28.3517 53.6761 51.9492
|
| 328 |
+
S 28.2998 53.6876 51.9888
|
| 329 |
+
S 28.1538 53.6976 51.9901
|
| 330 |
+
S 28.0521 53.6940 51.9347
|
| 331 |
+
S 28.0847 53.6582 51.8803
|
| 332 |
+
S 28.0633 53.6896 51.8027
|
| 333 |
+
S 27.9302 53.7050 51.7002
|
| 334 |
+
S 27.7644 53.7067 51.5888
|
| 335 |
+
S 27.6607 53.6781 51.4560
|
| 336 |
+
S 27.5228 53.8487 51.4350
|
| 337 |
+
S 27.4305 53.9734 51.4188
|
| 338 |
+
S 27.4791 54.1085 51.3670
|
| 339 |
+
S 27.5233 54.1685 51.2876
|
| 340 |
+
S 27.5832 54.2922 51.1616
|
| 341 |
+
S 27.6844 54.3937 51.0994
|
| 342 |
+
S 27.7783 54.5332 51.0602
|
| 343 |
+
S 27.8396 54.6803 50.9638
|
| 344 |
+
S 27.9720 54.7843 50.8859
|
| 345 |
+
S 28.1357 54.7877 50.9472
|
| 346 |
+
S 28.2198 54.7158 51.0769
|
| 347 |
+
S 28.2618 54.5864 51.1967
|
| 348 |
+
S 28.2752 54.5603 51.2237
|
| 349 |
+
S 28.2175 54.5926 51.2802
|
| 350 |
+
S 28.0879 54.6366 51.3603
|
| 351 |
+
S 28.0382 54.6890 51.4024
|
| 352 |
+
S 27.9594 54.7661 51.4575
|
| 353 |
+
S 27.8206 54.7718 51.5058
|
| 354 |
+
S 27.6572 54.8159 51.6764
|
| 355 |
+
S 27.5318 54.7384 51.7830
|
| 356 |
+
S 27.4586 54.7630 51.8212
|
| 357 |
+
S 27.4755 54.6676 51.8414
|
| 358 |
+
S 27.2901 54.5838 51.8748
|
| 359 |
+
S 27.1901 54.5814 51.9058
|
| 360 |
+
S 27.0514 54.6012 51.9210
|
| 361 |
+
S 26.9635 54.5520 52.0493
|
| 362 |
+
S 26.8961 54.5526 52.0356
|
| 363 |
+
S 26.7843 54.5732 51.9640
|
| 364 |
+
S 26.7088 54.4763 51.9292
|
| 365 |
+
S 26.7034 54.5039 52.0879
|
| 366 |
+
S 26.6697 54.5662 52.2703
|
| 367 |
+
S 26.6596 54.5689 52.4279
|
| 368 |
+
S 26.7550 54.5487 52.5586
|
| 369 |
+
S 26.8534 54.5252 52.5611
|
| 370 |
+
S 26.8569 54.3995 52.4896
|
| 371 |
+
S 26.7399 54.3126 52.3759
|
| 372 |
+
S 26.6472 54.2772 52.2593
|
| 373 |
+
S 26.5762 54.1912 52.1634
|
| 374 |
+
S 26.5172 54.1700 52.0952
|
| 375 |
+
S 26.3577 54.2043 52.0716
|
| 376 |
+
S 26.2120 54.2794 52.1096
|
| 377 |
+
S 26.0371 54.3855 52.0979
|
| 378 |
+
S 25.9190 54.4148 52.0191
|
| 379 |
+
S 25.8345 54.4301 51.9177
|
| 380 |
+
S 25.7437 54.5100 51.9158
|
| 381 |
+
S 25.6898 54.5897 51.9399
|
| 382 |
+
S 25.5953 54.6750 51.9790
|
| 383 |
+
S 25.4766 54.7041 52.0564
|
| 384 |
+
S 25.3138 54.6485 52.0518
|
| 385 |
+
S 25.3136 54.5892 52.0109
|
| 386 |
+
S 25.3017 54.5614 52.0139
|
| 387 |
+
S 25.2966 54.4767 52.0421
|
| 388 |
+
S 25.2866 54.4637 52.0642
|
| 389 |
+
S 25.1991 54.4564 52.1498
|
| 390 |
+
S 25.0117 54.4498 52.3063
|
| 391 |
+
S 24.8387 54.3787 52.4183
|
| 392 |
+
S 24.6960 54.3310 52.4831
|
| 393 |
+
S 24.5655 54.3170 52.4697
|
| 394 |
+
S 24.5284 54.2903 52.4437
|
| 395 |
+
S 24.4297 54.2948 52.4557
|
| 396 |
+
S 24.3228 54.3775 52.3986
|
| 397 |
+
S 24.4168 54.4475 52.2964
|
| 398 |
+
S 24.4571 54.4994 52.2434
|
| 399 |
+
S 24.4176 54.5148 52.2467
|
| 400 |
+
S 24.3662 54.4553 52.3543
|
| 401 |
+
S 24.3007 54.3987 52.4523
|
| 402 |
+
S 24.1912 54.3989 52.5704
|
| 403 |
+
S 23.9840 54.3181 52.6725
|
| 404 |
+
S 23.8634 54.2248 52.7734
|
| 405 |
+
S 23.7811 54.1951 52.8230
|
| 406 |
+
S 23.7130 54.1327 52.8500
|
| 407 |
+
S 23.5474 54.0920 52.8708
|
| 408 |
+
S 23.3702 54.0005 52.8291
|
| 409 |
+
S 23.3295 53.8901 52.7568
|
| 410 |
+
S 23.4444 53.8724 52.7770
|
| 411 |
+
S 23.4183 53.9043 52.7742
|
| 412 |
+
S 23.3266 53.8817 52.7530
|
| 413 |
+
S 23.2241 53.9119 52.6951
|
| 414 |
+
S 23.2095 53.9648 52.6710
|
| 415 |
+
S 23.1756 54.0550 52.5954
|
| 416 |
+
S 23.0900 54.0711 52.5338
|
| 417 |
+
S 23.1080 54.0172 52.4819
|
| 418 |
+
S 23.1410 54.0694 52.4257
|
| 419 |
+
S 23.2012 54.0893 52.3715
|
| 420 |
+
S 23.2714 54.1609 52.2687
|
| 421 |
+
S 23.2701 54.1617 52.2916
|
| 422 |
+
S 23.2611 54.0620 52.3420
|
| 423 |
+
S 23.2531 53.9997 52.3964
|
| 424 |
+
S 23.2901 54.0135 52.3321
|
| 425 |
+
S 23.3475 54.0066 52.2898
|
| 426 |
+
S 23.3045 53.9578 52.2575
|
| 427 |
+
S 23.1622 53.8886 52.2894
|
| 428 |
+
S 23.0710 53.8298 52.3878
|
| 429 |
+
S 23.0416 53.7988 52.4452
|
| 430 |
+
S 22.9272 53.7176 52.3696
|
| 431 |
+
S 22.8455 53.5221 52.3290
|
| 432 |
+
S 22.8809 53.3648 52.2856
|
| 433 |
+
S 22.9501 53.2378 52.3396
|
| 434 |
+
S 22.9563 53.0916 52.3095
|
| 435 |
+
S 22.9010 52.9542 52.2830
|
| 436 |
+
S 22.8426 52.8302 52.3658
|
| 437 |
+
S 22.9111 52.6177 52.4006
|
| 438 |
+
S 23.0841 52.5027 52.4250
|
| 439 |
+
S 23.2309 52.4709 52.5045
|
| 440 |
+
S 23.3441 52.5050 52.5285
|
| 441 |
+
S 23.4051 52.5234 52.5220
|
| 442 |
+
S 23.3787 52.4064 52.3714
|
| 443 |
+
S 23.3294 52.2659 52.3170
|
| 444 |
+
S 23.3443 52.2185 52.4369
|
| 445 |
+
S 23.4391 52.1427 52.5810
|
| 446 |
+
S 23.5269 51.9517 52.6117
|
| 447 |
+
S 23.5511 51.7625 52.5963
|
| 448 |
+
S 23.6528 51.7094 52.6167
|
| 449 |
+
S 23.7884 51.6425 52.6966
|
| 450 |
+
S 23.8586 51.6073 52.7148
|
| 451 |
+
S 23.8999 51.5046 52.7000
|
| 452 |
+
S 23.9131 51.3935 52.6885
|
| 453 |
+
S 23.8709 51.3540 52.7047
|
| 454 |
+
S 23.8598 51.2189 52.7423
|
| 455 |
+
S 23.8493 51.0640 52.8053
|
| 456 |
+
S 23.7862 50.9875 52.8117
|
| 457 |
+
S 23.6828 50.9224 52.8350
|
| 458 |
+
S 23.6289 50.9966 52.8215
|
| 459 |
+
S 23.5655 51.0236 52.7460
|
| 460 |
+
S 23.6224 51.0069 52.7064
|
| 461 |
+
S 23.6781 50.9871 52.6373
|
| 462 |
+
S 23.7166 50.8901 52.4831
|
| 463 |
+
S 23.6615 50.8344 52.2926
|
| 464 |
+
S 23.6559 50.6834 52.3121
|
| 465 |
+
S 23.6263 50.5294 52.3857
|
| 466 |
+
S 23.5714 50.5063 52.4315
|
| 467 |
+
S 23.4104 50.4215 52.4292
|
| 468 |
+
S 23.2632 50.4781 52.5490
|
2xbv_ligand_native_386/MCpath3.xyz
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
105
|
| 2 |
+
105
|
| 3 |
+
S 31.4353 50.5848 50.8509
|
| 4 |
+
S 31.4458 50.5672 50.7943
|
| 5 |
+
S 31.5191 50.5343 50.6717
|
| 6 |
+
S 31.5812 50.4731 50.6051
|
| 7 |
+
S 31.6369 50.5075 50.6409
|
| 8 |
+
S 31.6409 50.5499 50.7381
|
| 9 |
+
S 31.6004 50.6528 50.7190
|
| 10 |
+
S 31.6204 50.6852 50.7493
|
| 11 |
+
S 31.6319 50.6439 50.7226
|
| 12 |
+
S 31.6551 50.6732 50.7501
|
| 13 |
+
S 31.6636 50.6388 50.7060
|
| 14 |
+
S 31.5803 50.6020 50.6435
|
| 15 |
+
S 31.5476 50.6366 50.6141
|
| 16 |
+
S 31.4906 50.7293 50.7000
|
| 17 |
+
S 31.3606 50.7597 50.7261
|
| 18 |
+
S 31.3458 50.7742 50.7090
|
| 19 |
+
S 31.4134 50.6907 50.7206
|
| 20 |
+
S 31.3782 50.5881 50.7537
|
| 21 |
+
S 31.3153 50.4658 50.6807
|
| 22 |
+
S 31.3773 50.3299 50.5975
|
| 23 |
+
S 31.4175 50.2595 50.5815
|
| 24 |
+
S 31.4776 50.1974 50.5761
|
| 25 |
+
S 31.4359 50.1356 50.5779
|
| 26 |
+
S 31.3558 50.1263 50.5765
|
| 27 |
+
S 31.2884 50.1622 50.5988
|
| 28 |
+
S 31.3168 50.2373 50.4825
|
| 29 |
+
S 31.3271 50.3699 50.4914
|
| 30 |
+
S 31.2197 50.4138 50.5803
|
| 31 |
+
S 31.1378 50.4419 50.6874
|
| 32 |
+
S 31.0331 50.4726 50.7126
|
| 33 |
+
S 31.0153 50.5602 50.7037
|
| 34 |
+
S 30.9372 50.5860 50.6664
|
| 35 |
+
S 30.7935 50.5684 50.5825
|
| 36 |
+
S 30.6008 50.5581 50.5297
|
| 37 |
+
S 30.5385 50.6523 50.4699
|
| 38 |
+
S 30.4391 50.6825 50.4229
|
| 39 |
+
S 30.4049 50.6852 50.4035
|
| 40 |
+
S 30.2238 50.6734 50.3796
|
| 41 |
+
S 30.1377 50.7210 50.3077
|
| 42 |
+
S 30.0962 50.6800 50.3450
|
| 43 |
+
S 30.0433 50.5634 50.4433
|
| 44 |
+
S 29.9572 50.4439 50.5156
|
| 45 |
+
S 29.9444 50.4030 50.6404
|
| 46 |
+
S 30.0565 50.3821 50.7603
|
| 47 |
+
S 30.0998 50.4316 50.7434
|
| 48 |
+
S 30.0837 50.4317 50.7235
|
| 49 |
+
S 29.9952 50.3931 50.6824
|
| 50 |
+
S 29.8921 50.2508 50.5823
|
| 51 |
+
S 29.7507 50.2207 50.5346
|
| 52 |
+
S 29.6080 50.2789 50.4495
|
| 53 |
+
S 29.5405 50.3762 50.3457
|
| 54 |
+
S 29.5541 50.4037 50.4036
|
| 55 |
+
S 29.5581 50.5155 50.5222
|
| 56 |
+
S 29.5848 50.5694 50.5241
|
| 57 |
+
S 29.6073 50.5793 50.5469
|
| 58 |
+
S 29.6418 50.6284 50.5249
|
| 59 |
+
S 29.6549 50.6113 50.4972
|
| 60 |
+
S 29.7010 50.5935 50.4299
|
| 61 |
+
S 29.7381 50.5805 50.3307
|
| 62 |
+
S 29.7307 50.5700 50.2270
|
| 63 |
+
S 29.6233 50.5222 50.2082
|
| 64 |
+
S 29.5004 50.5122 50.2336
|
| 65 |
+
S 29.3799 50.5228 50.2269
|
| 66 |
+
S 29.3493 50.4696 50.2129
|
| 67 |
+
S 29.2726 50.5026 50.1796
|
| 68 |
+
S 29.1444 50.4776 50.2594
|
| 69 |
+
S 28.9865 50.5154 50.3402
|
| 70 |
+
S 28.9971 50.5720 50.4139
|
| 71 |
+
S 28.9885 50.6695 50.4129
|
| 72 |
+
S 28.8940 50.7163 50.4050
|
| 73 |
+
S 28.7510 50.7309 50.4131
|
| 74 |
+
S 28.7395 50.6999 50.4466
|
| 75 |
+
S 28.7555 50.6317 50.4886
|
| 76 |
+
S 28.7594 50.5393 50.4605
|
| 77 |
+
S 28.6275 50.4859 50.4027
|
| 78 |
+
S 28.4250 50.4801 50.3315
|
| 79 |
+
S 28.3207 50.4593 50.3311
|
| 80 |
+
S 28.2615 50.5009 50.3003
|
| 81 |
+
S 28.2617 50.5421 50.2773
|
| 82 |
+
S 28.3333 50.5284 50.1881
|
| 83 |
+
S 28.3722 50.6013 50.2255
|
| 84 |
+
S 28.4319 50.6925 50.3085
|
| 85 |
+
S 28.5454 50.7354 50.3291
|
| 86 |
+
S 28.5381 50.6383 50.2924
|
| 87 |
+
S 28.4713 50.6331 50.2405
|
| 88 |
+
S 28.4155 50.6022 50.2650
|
| 89 |
+
S 28.3141 50.5635 50.3169
|
| 90 |
+
S 28.2260 50.5689 50.3814
|
| 91 |
+
S 28.1655 50.5406 50.3979
|
| 92 |
+
S 28.1191 50.5756 50.3233
|
| 93 |
+
S 28.0042 50.6431 50.3338
|
| 94 |
+
S 27.8739 50.6556 50.3762
|
| 95 |
+
S 27.7637 50.5952 50.3889
|
| 96 |
+
S 27.6938 50.5004 50.3162
|
| 97 |
+
S 27.5929 50.4119 50.2193
|
| 98 |
+
S 27.5857 50.3620 50.2094
|
| 99 |
+
S 27.5518 50.2897 50.2091
|
| 100 |
+
S 27.4825 50.1753 50.2148
|
| 101 |
+
S 27.4385 50.1510 50.2524
|
| 102 |
+
S 27.3941 50.2769 50.2485
|
| 103 |
+
S 27.3314 50.3772 50.3611
|
| 104 |
+
S 27.3566 50.3447 50.4254
|
| 105 |
+
S 27.3661 50.3852 50.5114
|
| 106 |
+
S 27.3536 50.3866 50.5572
|
| 107 |
+
S 27.2145 50.3655 50.5624
|
2xbv_ligand_native_386/MCpath30.xyz
ADDED
|
@@ -0,0 +1,100 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
98
|
| 2 |
+
98
|
| 3 |
+
S 31.5146 50.5358 50.6603
|
| 4 |
+
S 31.5200 50.4762 50.6918
|
| 5 |
+
S 31.4531 50.3959 50.6965
|
| 6 |
+
S 31.3337 50.2942 50.6354
|
| 7 |
+
S 31.2838 50.2878 50.6202
|
| 8 |
+
S 31.2917 50.2993 50.6017
|
| 9 |
+
S 31.3211 50.2918 50.6095
|
| 10 |
+
S 31.4108 50.2888 50.5564
|
| 11 |
+
S 31.4817 50.3116 50.5127
|
| 12 |
+
S 31.5159 50.3547 50.6319
|
| 13 |
+
S 31.5287 50.2638 50.7284
|
| 14 |
+
S 31.5849 50.2283 50.7355
|
| 15 |
+
S 31.6157 50.2666 50.6984
|
| 16 |
+
S 31.4604 50.2830 50.6749
|
| 17 |
+
S 31.3333 50.3706 50.7671
|
| 18 |
+
S 31.3257 50.4925 50.8274
|
| 19 |
+
S 31.2957 50.5899 50.7988
|
| 20 |
+
S 31.2468 50.6712 50.7891
|
| 21 |
+
S 31.1390 50.6194 50.8120
|
| 22 |
+
S 31.0065 50.6796 50.9256
|
| 23 |
+
S 30.9043 50.6827 50.9949
|
| 24 |
+
S 30.9004 50.6731 50.9355
|
| 25 |
+
S 30.8172 50.5434 50.9825
|
| 26 |
+
S 30.7093 50.4952 51.0642
|
| 27 |
+
S 30.6286 50.4679 51.2306
|
| 28 |
+
S 30.6463 50.5118 51.1988
|
| 29 |
+
S 30.7172 50.6238 51.1474
|
| 30 |
+
S 30.8242 50.7457 51.1359
|
| 31 |
+
S 30.8518 50.8303 51.1364
|
| 32 |
+
S 30.8176 50.8638 51.1486
|
| 33 |
+
S 30.7867 50.8175 51.1410
|
| 34 |
+
S 30.7784 50.7605 51.1604
|
| 35 |
+
S 30.7741 50.6781 51.1508
|
| 36 |
+
S 30.7458 50.5904 51.1860
|
| 37 |
+
S 30.7298 50.5947 51.1477
|
| 38 |
+
S 30.7200 50.6749 51.1408
|
| 39 |
+
S 30.6581 50.7042 51.1495
|
| 40 |
+
S 30.6092 50.7150 51.2638
|
| 41 |
+
S 30.5719 50.7103 51.4064
|
| 42 |
+
S 30.6057 50.7021 51.4306
|
| 43 |
+
S 30.5110 50.6619 51.4043
|
| 44 |
+
S 30.3561 50.5984 51.2840
|
| 45 |
+
S 30.2385 50.5922 51.2599
|
| 46 |
+
S 30.1960 50.5879 51.1796
|
| 47 |
+
S 30.1650 50.5921 51.0719
|
| 48 |
+
S 30.1033 50.6655 50.9696
|
| 49 |
+
S 29.9852 50.6892 50.7816
|
| 50 |
+
S 29.8603 50.7581 50.5754
|
| 51 |
+
S 29.7427 50.7836 50.4675
|
| 52 |
+
S 29.5716 50.7434 50.3243
|
| 53 |
+
S 29.4622 50.7109 50.2287
|
| 54 |
+
S 29.3804 50.6426 50.0896
|
| 55 |
+
S 29.2028 50.5855 50.0294
|
| 56 |
+
S 29.1675 50.5523 49.9883
|
| 57 |
+
S 29.2752 50.4787 49.8690
|
| 58 |
+
S 29.4346 50.4998 49.8013
|
| 59 |
+
S 29.5836 50.4906 49.7437
|
| 60 |
+
S 29.6700 50.4279 49.8202
|
| 61 |
+
S 29.7114 50.3381 49.8390
|
| 62 |
+
S 29.7504 50.3164 49.8955
|
| 63 |
+
S 29.7864 50.5042 49.9568
|
| 64 |
+
S 29.7100 50.5955 49.9955
|
| 65 |
+
S 29.6086 50.6217 50.1137
|
| 66 |
+
S 29.4333 50.7249 50.1272
|
| 67 |
+
S 29.2676 50.8004 50.1309
|
| 68 |
+
S 29.2761 50.9100 50.1991
|
| 69 |
+
S 29.3663 51.0986 50.2199
|
| 70 |
+
S 29.2401 51.2750 50.2342
|
| 71 |
+
S 29.1533 51.3927 50.3010
|
| 72 |
+
S 29.0834 51.4953 50.3397
|
| 73 |
+
S 29.0565 51.6218 50.4340
|
| 74 |
+
S 29.0576 51.6858 50.4233
|
| 75 |
+
S 29.0759 51.7328 50.3967
|
| 76 |
+
S 29.0957 51.7479 50.4850
|
| 77 |
+
S 28.9825 51.7495 50.5249
|
| 78 |
+
S 28.9615 51.6598 50.5070
|
| 79 |
+
S 29.0698 51.5866 50.5729
|
| 80 |
+
S 29.1665 51.5626 50.5669
|
| 81 |
+
S 29.2206 51.5476 50.5334
|
| 82 |
+
S 29.1717 51.5154 50.5546
|
| 83 |
+
S 29.0554 51.6227 50.5059
|
| 84 |
+
S 29.0103 51.7774 50.4716
|
| 85 |
+
S 28.9750 51.8753 50.5099
|
| 86 |
+
S 28.8886 51.9219 50.5503
|
| 87 |
+
S 28.8032 52.0164 50.5592
|
| 88 |
+
S 28.8167 52.0965 50.5537
|
| 89 |
+
S 28.8346 52.1479 50.5216
|
| 90 |
+
S 28.7979 52.1947 50.6061
|
| 91 |
+
S 28.8194 52.2800 50.5740
|
| 92 |
+
S 28.9248 52.4132 50.5168
|
| 93 |
+
S 28.9833 52.4967 50.4910
|
| 94 |
+
S 28.9591 52.5938 50.4272
|
| 95 |
+
S 28.9553 52.7223 50.2841
|
| 96 |
+
S 28.8518 52.7967 50.2239
|
| 97 |
+
S 28.6741 52.7981 50.1703
|
| 98 |
+
S 28.4692 52.7494 50.1365
|
| 99 |
+
S 28.3461 52.7007 50.1154
|
| 100 |
+
S 28.2734 52.6888 50.1115
|
2xbv_ligand_native_386/MCpath31.xyz
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
83
|
| 2 |
+
83
|
| 3 |
+
S 31.6115 50.4528 50.6467
|
| 4 |
+
S 31.6021 50.5543 50.5803
|
| 5 |
+
S 31.5964 50.5536 50.6184
|
| 6 |
+
S 31.5785 50.4965 50.6163
|
| 7 |
+
S 31.5175 50.4793 50.6407
|
| 8 |
+
S 31.4868 50.5526 50.6027
|
| 9 |
+
S 31.4245 50.6419 50.5998
|
| 10 |
+
S 31.4421 50.5407 50.6710
|
| 11 |
+
S 31.4797 50.3947 50.7071
|
| 12 |
+
S 31.4992 50.3276 50.6621
|
| 13 |
+
S 31.6411 50.3131 50.5856
|
| 14 |
+
S 31.6860 50.3306 50.6397
|
| 15 |
+
S 31.6935 50.3701 50.7104
|
| 16 |
+
S 31.6833 50.3703 50.7356
|
| 17 |
+
S 31.6674 50.3954 50.6840
|
| 18 |
+
S 31.6468 50.4199 50.6564
|
| 19 |
+
S 31.5564 50.4805 50.6898
|
| 20 |
+
S 31.4770 50.3910 50.6353
|
| 21 |
+
S 31.3742 50.3800 50.6055
|
| 22 |
+
S 31.3093 50.4279 50.6815
|
| 23 |
+
S 31.3653 50.4580 50.7747
|
| 24 |
+
S 31.3814 50.5116 50.7495
|
| 25 |
+
S 31.3991 50.5055 50.6090
|
| 26 |
+
S 31.4028 50.5112 50.5018
|
| 27 |
+
S 31.4578 50.5101 50.5407
|
| 28 |
+
S 31.5153 50.4933 50.6277
|
| 29 |
+
S 31.5686 50.5701 50.6293
|
| 30 |
+
S 31.6320 50.5926 50.5882
|
| 31 |
+
S 31.6005 50.5213 50.5033
|
| 32 |
+
S 31.4843 50.4125 50.4840
|
| 33 |
+
S 31.3383 50.3544 50.5089
|
| 34 |
+
S 31.2133 50.3855 50.4253
|
| 35 |
+
S 31.0664 50.4656 50.3859
|
| 36 |
+
S 30.8974 50.5772 50.3899
|
| 37 |
+
S 30.6247 50.5682 50.3507
|
| 38 |
+
S 30.3287 50.5306 50.3343
|
| 39 |
+
S 30.1786 50.5349 50.3301
|
| 40 |
+
S 30.1446 50.5609 50.3208
|
| 41 |
+
S 30.1638 50.6193 50.3204
|
| 42 |
+
S 30.1901 50.6540 50.2920
|
| 43 |
+
S 30.1737 50.6105 50.3453
|
| 44 |
+
S 30.1407 50.5412 50.4905
|
| 45 |
+
S 30.1743 50.5328 50.5696
|
| 46 |
+
S 30.1260 50.6126 50.5602
|
| 47 |
+
S 30.1356 50.7706 50.6220
|
| 48 |
+
S 30.1712 50.8913 50.6702
|
| 49 |
+
S 30.0714 50.9223 50.7738
|
| 50 |
+
S 30.0267 51.0019 50.8062
|
| 51 |
+
S 30.0169 51.1836 50.7432
|
| 52 |
+
S 29.9516 51.3268 50.6311
|
| 53 |
+
S 29.8744 51.4656 50.6192
|
| 54 |
+
S 29.8806 51.5803 50.6154
|
| 55 |
+
S 29.9272 51.6357 50.6156
|
| 56 |
+
S 29.9713 51.6428 50.6926
|
| 57 |
+
S 29.9824 51.6104 50.6690
|
| 58 |
+
S 29.9725 51.6478 50.5298
|
| 59 |
+
S 29.9306 51.7473 50.5033
|
| 60 |
+
S 29.9271 51.8217 50.4937
|
| 61 |
+
S 29.9202 51.8841 50.4246
|
| 62 |
+
S 29.9907 51.8641 50.3110
|
| 63 |
+
S 30.0132 51.8153 50.1944
|
| 64 |
+
S 29.8534 51.8332 50.1445
|
| 65 |
+
S 29.6980 51.8449 50.1368
|
| 66 |
+
S 29.5572 51.8144 50.2123
|
| 67 |
+
S 29.5140 51.8507 50.2733
|
| 68 |
+
S 29.4159 51.8034 50.3024
|
| 69 |
+
S 29.3057 51.7914 50.3429
|
| 70 |
+
S 29.1960 51.6816 50.4020
|
| 71 |
+
S 29.1544 51.5821 50.4163
|
| 72 |
+
S 29.0948 51.4273 50.4401
|
| 73 |
+
S 29.0928 51.2893 50.5091
|
| 74 |
+
S 29.1423 51.2354 50.5420
|
| 75 |
+
S 29.1000 51.2347 50.6191
|
| 76 |
+
S 29.0056 51.2546 50.6601
|
| 77 |
+
S 28.8915 51.1137 50.6603
|
| 78 |
+
S 28.7627 51.0129 50.6392
|
| 79 |
+
S 28.7360 50.9707 50.6300
|
| 80 |
+
S 28.6548 51.0193 50.5598
|
| 81 |
+
S 28.6240 51.1214 50.5391
|
| 82 |
+
S 28.4818 51.1125 50.5349
|
| 83 |
+
S 28.4240 51.1197 50.5744
|
| 84 |
+
S 28.2941 51.1832 50.4665
|
| 85 |
+
S 28.2210 51.2824 50.4018
|
2xbv_ligand_native_386/MCpath32.xyz
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
129
|
| 2 |
+
129
|
| 3 |
+
S 31.4819 50.3988 50.6952
|
| 4 |
+
S 31.4998 50.5178 50.5894
|
| 5 |
+
S 31.5406 50.5920 50.5957
|
| 6 |
+
S 31.5153 50.7014 50.6143
|
| 7 |
+
S 31.5115 50.7642 50.6180
|
| 8 |
+
S 31.4619 50.7413 50.6234
|
| 9 |
+
S 31.5747 50.6078 50.6314
|
| 10 |
+
S 31.6459 50.4937 50.6777
|
| 11 |
+
S 31.6516 50.4318 50.7643
|
| 12 |
+
S 31.6668 50.3986 50.8002
|
| 13 |
+
S 31.7020 50.3997 50.7699
|
| 14 |
+
S 31.7706 50.4024 50.6963
|
| 15 |
+
S 31.7063 50.4030 50.5850
|
| 16 |
+
S 31.5873 50.3439 50.4903
|
| 17 |
+
S 31.5241 50.2956 50.4790
|
| 18 |
+
S 31.3660 50.4184 50.5805
|
| 19 |
+
S 31.2183 50.5076 50.6250
|
| 20 |
+
S 31.2046 50.5917 50.6687
|
| 21 |
+
S 31.2234 50.5686 50.6231
|
| 22 |
+
S 31.1775 50.4160 50.6648
|
| 23 |
+
S 31.1182 50.3557 50.7682
|
| 24 |
+
S 30.9494 50.3392 50.7403
|
| 25 |
+
S 30.8560 50.4266 50.6844
|
| 26 |
+
S 30.8049 50.5262 50.6130
|
| 27 |
+
S 30.7307 50.5432 50.5258
|
| 28 |
+
S 30.6297 50.4500 50.4346
|
| 29 |
+
S 30.6279 50.3873 50.4034
|
| 30 |
+
S 30.6710 50.3757 50.4214
|
| 31 |
+
S 30.6080 50.3708 50.5210
|
| 32 |
+
S 30.6276 50.4803 50.6310
|
| 33 |
+
S 30.6283 50.5600 50.6294
|
| 34 |
+
S 30.6202 50.5551 50.5194
|
| 35 |
+
S 30.6199 50.5664 50.4979
|
| 36 |
+
S 30.5332 50.6697 50.4666
|
| 37 |
+
S 30.4361 50.8053 50.3544
|
| 38 |
+
S 30.4088 50.9038 50.2391
|
| 39 |
+
S 30.4160 51.0863 50.2148
|
| 40 |
+
S 30.3980 51.3416 50.2393
|
| 41 |
+
S 30.4754 51.5547 50.3067
|
| 42 |
+
S 30.5110 51.7343 50.4269
|
| 43 |
+
S 30.6110 51.7998 50.4916
|
| 44 |
+
S 30.7055 51.8977 50.4437
|
| 45 |
+
S 30.7733 51.9467 50.3933
|
| 46 |
+
S 30.8328 51.9937 50.4246
|
| 47 |
+
S 30.8595 51.9828 50.5149
|
| 48 |
+
S 30.8669 52.0340 50.5478
|
| 49 |
+
S 30.8998 52.0057 50.5421
|
| 50 |
+
S 30.8729 51.9195 50.4941
|
| 51 |
+
S 30.8064 51.8446 50.4745
|
| 52 |
+
S 30.7206 51.8086 50.4557
|
| 53 |
+
S 30.6510 51.7696 50.4157
|
| 54 |
+
S 30.4620 51.7992 50.2751
|
| 55 |
+
S 30.3046 51.8406 50.2482
|
| 56 |
+
S 30.2559 51.8493 50.2357
|
| 57 |
+
S 30.2701 51.7937 50.2459
|
| 58 |
+
S 30.2675 51.7965 50.3440
|
| 59 |
+
S 30.2852 51.8096 50.3536
|
| 60 |
+
S 30.3163 51.9246 50.3422
|
| 61 |
+
S 30.3849 52.0013 50.3625
|
| 62 |
+
S 30.4822 52.0559 50.4074
|
| 63 |
+
S 30.5987 52.1710 50.4875
|
| 64 |
+
S 30.7050 52.2690 50.5195
|
| 65 |
+
S 30.7450 52.3991 50.5715
|
| 66 |
+
S 30.7543 52.4925 50.4925
|
| 67 |
+
S 30.7227 52.6447 50.3878
|
| 68 |
+
S 30.7148 52.7803 50.3367
|
| 69 |
+
S 30.7296 52.8303 50.2325
|
| 70 |
+
S 30.8345 52.9413 50.2109
|
| 71 |
+
S 30.8943 52.9966 50.1249
|
| 72 |
+
S 30.9254 53.1412 50.0881
|
| 73 |
+
S 30.9310 53.1709 50.0347
|
| 74 |
+
S 31.0202 53.2086 50.0500
|
| 75 |
+
S 31.1040 53.3139 50.0846
|
| 76 |
+
S 31.0849 53.4387 50.0957
|
| 77 |
+
S 31.0404 53.5931 50.0183
|
| 78 |
+
S 31.0184 53.7376 49.9334
|
| 79 |
+
S 30.9988 53.7615 49.7482
|
| 80 |
+
S 30.9328 53.7295 49.4770
|
| 81 |
+
S 30.8446 53.6899 49.3096
|
| 82 |
+
S 30.7575 53.8007 49.2230
|
| 83 |
+
S 30.6225 54.0199 49.0847
|
| 84 |
+
S 30.4718 54.2729 48.9809
|
| 85 |
+
S 30.3051 54.3215 49.0391
|
| 86 |
+
S 30.2520 54.3110 49.1271
|
| 87 |
+
S 30.2721 54.3059 49.1803
|
| 88 |
+
S 30.3615 54.3631 49.2594
|
| 89 |
+
S 30.4711 54.4185 49.3894
|
| 90 |
+
S 30.4694 54.4251 49.5951
|
| 91 |
+
S 30.4218 54.4562 49.6978
|
| 92 |
+
S 30.4391 54.5369 49.5977
|
| 93 |
+
S 30.4658 54.5779 49.5425
|
| 94 |
+
S 30.4879 54.6095 49.5221
|
| 95 |
+
S 30.4704 54.6474 49.5504
|
| 96 |
+
S 30.4912 54.6690 49.4995
|
| 97 |
+
S 30.5083 54.6097 49.4483
|
| 98 |
+
S 30.4961 54.5533 49.4796
|
| 99 |
+
S 30.4692 54.4813 49.3930
|
| 100 |
+
S 30.3762 54.4120 49.4129
|
| 101 |
+
S 30.3743 54.5170 49.4607
|
| 102 |
+
S 30.3981 54.6312 49.4835
|
| 103 |
+
S 30.4010 54.7570 49.4348
|
| 104 |
+
S 30.4314 54.8237 49.3916
|
| 105 |
+
S 30.5136 54.9031 49.3524
|
| 106 |
+
S 30.4406 54.9137 49.3827
|
| 107 |
+
S 30.4104 54.9004 49.4048
|
| 108 |
+
S 30.4364 54.9395 49.4419
|
| 109 |
+
S 30.5326 55.0868 49.4365
|
| 110 |
+
S 30.6124 55.2360 49.4424
|
| 111 |
+
S 30.5872 55.3578 49.5321
|
| 112 |
+
S 30.5254 55.5516 49.5819
|
| 113 |
+
S 30.4460 55.7416 49.6154
|
| 114 |
+
S 30.3774 55.9111 49.5302
|
| 115 |
+
S 30.2950 56.0385 49.4519
|
| 116 |
+
S 30.1425 56.0880 49.3346
|
| 117 |
+
S 29.9746 56.1117 49.3471
|
| 118 |
+
S 29.8340 56.1399 49.3250
|
| 119 |
+
S 29.6842 56.1567 49.3293
|
| 120 |
+
S 29.5042 56.2133 49.3279
|
| 121 |
+
S 29.3329 56.2962 49.2702
|
| 122 |
+
S 29.1659 56.3210 49.3083
|
| 123 |
+
S 29.1319 56.2595 49.3800
|
| 124 |
+
S 29.1297 56.1685 49.5271
|
| 125 |
+
S 29.0495 56.1484 49.6168
|
| 126 |
+
S 28.9935 56.1332 49.6465
|
| 127 |
+
S 28.8520 56.1616 49.7099
|
| 128 |
+
S 28.7611 56.2315 49.7221
|
| 129 |
+
S 28.7142 56.3251 49.6485
|
| 130 |
+
S 28.5085 56.4226 49.5662
|
| 131 |
+
S 28.2870 56.5503 49.4855
|
2xbv_ligand_native_386/MCpath33.xyz
ADDED
|
@@ -0,0 +1,240 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
238
|
| 2 |
+
238
|
| 3 |
+
S 31.4638 50.4513 50.6161
|
| 4 |
+
S 31.4012 50.4431 50.5410
|
| 5 |
+
S 31.4510 50.4591 50.5168
|
| 6 |
+
S 31.4951 50.5492 50.4928
|
| 7 |
+
S 31.4718 50.6386 50.4778
|
| 8 |
+
S 31.4680 50.6370 50.4804
|
| 9 |
+
S 31.4545 50.5490 50.5402
|
| 10 |
+
S 31.4779 50.4680 50.4769
|
| 11 |
+
S 31.5060 50.4659 50.4894
|
| 12 |
+
S 31.5144 50.4872 50.5150
|
| 13 |
+
S 31.5032 50.4154 50.5367
|
| 14 |
+
S 31.4878 50.4116 50.5305
|
| 15 |
+
S 31.5499 50.5197 50.4860
|
| 16 |
+
S 31.5897 50.5679 50.4901
|
| 17 |
+
S 31.6269 50.5030 50.5417
|
| 18 |
+
S 31.6391 50.4447 50.5841
|
| 19 |
+
S 31.6330 50.3737 50.6814
|
| 20 |
+
S 31.7290 50.3266 50.7381
|
| 21 |
+
S 31.6328 50.3122 50.7676
|
| 22 |
+
S 31.3941 50.3928 50.7356
|
| 23 |
+
S 31.2484 50.4859 50.6511
|
| 24 |
+
S 31.2396 50.5713 50.6212
|
| 25 |
+
S 31.3242 50.5333 50.6939
|
| 26 |
+
S 31.3111 50.4680 50.7879
|
| 27 |
+
S 31.3190 50.4299 50.8206
|
| 28 |
+
S 31.3386 50.3417 50.8418
|
| 29 |
+
S 31.3551 50.2831 50.8283
|
| 30 |
+
S 31.3609 50.3108 50.7762
|
| 31 |
+
S 31.3074 50.4109 50.7236
|
| 32 |
+
S 31.3490 50.4509 50.6293
|
| 33 |
+
S 31.3857 50.4678 50.5908
|
| 34 |
+
S 31.4098 50.4447 50.5630
|
| 35 |
+
S 31.4209 50.4005 50.4944
|
| 36 |
+
S 31.5129 50.3732 50.5141
|
| 37 |
+
S 31.5570 50.3207 50.5226
|
| 38 |
+
S 31.5035 50.3894 50.4690
|
| 39 |
+
S 31.4309 50.4693 50.4244
|
| 40 |
+
S 31.3536 50.5383 50.3848
|
| 41 |
+
S 31.3288 50.6061 50.2624
|
| 42 |
+
S 31.3523 50.6299 50.2706
|
| 43 |
+
S 31.4251 50.6469 50.4189
|
| 44 |
+
S 31.4116 50.5902 50.5156
|
| 45 |
+
S 31.4004 50.4734 50.5641
|
| 46 |
+
S 31.4415 50.3848 50.6097
|
| 47 |
+
S 31.4992 50.3616 50.5919
|
| 48 |
+
S 31.5197 50.4107 50.5114
|
| 49 |
+
S 31.5888 50.4223 50.5154
|
| 50 |
+
S 31.6264 50.5089 50.6143
|
| 51 |
+
S 31.5771 50.4665 50.6016
|
| 52 |
+
S 31.6363 50.4078 50.5733
|
| 53 |
+
S 31.7054 50.4064 50.5397
|
| 54 |
+
S 31.6278 50.3870 50.5431
|
| 55 |
+
S 31.5801 50.3274 50.5380
|
| 56 |
+
S 31.6230 50.2954 50.5207
|
| 57 |
+
S 31.6959 50.3320 50.4285
|
| 58 |
+
S 31.7299 50.3385 50.4539
|
| 59 |
+
S 31.7201 50.3534 50.4535
|
| 60 |
+
S 31.6579 50.3943 50.4435
|
| 61 |
+
S 31.5728 50.4338 50.4078
|
| 62 |
+
S 31.5275 50.3835 50.3833
|
| 63 |
+
S 31.5264 50.2982 50.4665
|
| 64 |
+
S 31.5864 50.2282 50.5160
|
| 65 |
+
S 31.5672 50.1858 50.4759
|
| 66 |
+
S 31.5186 50.2002 50.4671
|
| 67 |
+
S 31.5575 50.3592 50.4353
|
| 68 |
+
S 31.6181 50.4500 50.4045
|
| 69 |
+
S 31.5379 50.4557 50.3394
|
| 70 |
+
S 31.4133 50.4318 50.2909
|
| 71 |
+
S 31.3667 50.3567 50.3548
|
| 72 |
+
S 31.4540 50.3521 50.4170
|
| 73 |
+
S 31.4558 50.4032 50.4368
|
| 74 |
+
S 31.4051 50.4132 50.3099
|
| 75 |
+
S 31.4256 50.4160 50.1870
|
| 76 |
+
S 31.4471 50.3846 50.2218
|
| 77 |
+
S 31.4321 50.4644 50.3248
|
| 78 |
+
S 31.4122 50.6487 50.3630
|
| 79 |
+
S 31.4430 50.7702 50.3461
|
| 80 |
+
S 31.4034 50.7661 50.2790
|
| 81 |
+
S 31.3216 50.7581 50.3066
|
| 82 |
+
S 31.2826 50.7504 50.3906
|
| 83 |
+
S 31.3531 50.7255 50.4437
|
| 84 |
+
S 31.3446 50.6092 50.5731
|
| 85 |
+
S 31.3221 50.4751 50.6065
|
| 86 |
+
S 31.3697 50.4281 50.4865
|
| 87 |
+
S 31.4346 50.4714 50.4477
|
| 88 |
+
S 31.6303 50.5436 50.4518
|
| 89 |
+
S 31.7254 50.5553 50.4668
|
| 90 |
+
S 31.6887 50.5479 50.5502
|
| 91 |
+
S 31.5684 50.5494 50.5076
|
| 92 |
+
S 31.4646 50.6558 50.5028
|
| 93 |
+
S 31.4237 50.6675 50.5317
|
| 94 |
+
S 31.3958 50.6634 50.5403
|
| 95 |
+
S 31.4061 50.6581 50.4553
|
| 96 |
+
S 31.3989 50.6071 50.4627
|
| 97 |
+
S 31.5295 50.6460 50.4998
|
| 98 |
+
S 31.6401 50.6181 50.5784
|
| 99 |
+
S 31.6892 50.6318 50.5547
|
| 100 |
+
S 31.7090 50.5795 50.5150
|
| 101 |
+
S 31.7240 50.5824 50.4692
|
| 102 |
+
S 31.6906 50.5959 50.4741
|
| 103 |
+
S 31.6320 50.5764 50.5083
|
| 104 |
+
S 31.5932 50.5969 50.5593
|
| 105 |
+
S 31.5447 50.6230 50.5381
|
| 106 |
+
S 31.4876 50.5357 50.4586
|
| 107 |
+
S 31.4761 50.5033 50.4206
|
| 108 |
+
S 31.5315 50.5315 50.4849
|
| 109 |
+
S 31.5064 50.5550 50.4354
|
| 110 |
+
S 31.4842 50.5112 50.3666
|
| 111 |
+
S 31.4965 50.4906 50.3951
|
| 112 |
+
S 31.4946 50.5900 50.3912
|
| 113 |
+
S 31.4433 50.6143 50.3919
|
| 114 |
+
S 31.3864 50.5163 50.4465
|
| 115 |
+
S 31.3975 50.4410 50.4545
|
| 116 |
+
S 31.4602 50.3797 50.4679
|
| 117 |
+
S 31.5165 50.3527 50.4765
|
| 118 |
+
S 31.4643 50.3202 50.5465
|
| 119 |
+
S 31.4125 50.3352 50.5905
|
| 120 |
+
S 31.4440 50.3513 50.5814
|
| 121 |
+
S 31.4341 50.3780 50.5230
|
| 122 |
+
S 31.4228 50.5514 50.5713
|
| 123 |
+
S 31.3888 50.6814 50.5159
|
| 124 |
+
S 31.4462 50.7419 50.4845
|
| 125 |
+
S 31.4465 50.7170 50.5201
|
| 126 |
+
S 31.4596 50.6205 50.4627
|
| 127 |
+
S 31.4830 50.5372 50.4079
|
| 128 |
+
S 31.5049 50.5387 50.2740
|
| 129 |
+
S 31.5285 50.6200 50.1694
|
| 130 |
+
S 31.5253 50.6392 50.1220
|
| 131 |
+
S 31.4750 50.5984 50.1244
|
| 132 |
+
S 31.3817 50.5769 50.1601
|
| 133 |
+
S 31.2968 50.5596 50.2627
|
| 134 |
+
S 31.2098 50.5591 50.2655
|
| 135 |
+
S 30.7959 50.6199 50.1877
|
| 136 |
+
S 30.0793 50.6099 50.0322
|
| 137 |
+
S 29.4815 50.6155 49.9278
|
| 138 |
+
S 29.1214 50.6483 49.8635
|
| 139 |
+
S 29.1021 50.6121 49.7611
|
| 140 |
+
S 29.2334 50.6748 49.6816
|
| 141 |
+
S 29.3217 50.6719 49.5581
|
| 142 |
+
S 29.2313 50.7064 49.4455
|
| 143 |
+
S 29.2709 50.7668 49.3995
|
| 144 |
+
S 29.3187 50.8166 49.3313
|
| 145 |
+
S 29.2744 50.8088 49.1805
|
| 146 |
+
S 29.2156 50.8289 49.0346
|
| 147 |
+
S 29.2857 50.7708 49.0764
|
| 148 |
+
S 29.3316 50.6089 49.1247
|
| 149 |
+
S 29.2532 50.4723 49.0500
|
| 150 |
+
S 29.1325 50.3661 49.0609
|
| 151 |
+
S 29.1049 50.3453 49.1175
|
| 152 |
+
S 29.1896 50.3693 49.1205
|
| 153 |
+
S 29.2753 50.4556 49.1901
|
| 154 |
+
S 29.2999 50.4515 49.1491
|
| 155 |
+
S 29.2606 50.4353 49.0360
|
| 156 |
+
S 29.2323 50.4494 49.0047
|
| 157 |
+
S 29.2266 50.4514 49.1462
|
| 158 |
+
S 29.2608 50.4941 49.3231
|
| 159 |
+
S 29.2920 50.5302 49.4197
|
| 160 |
+
S 29.2432 50.4943 49.3222
|
| 161 |
+
S 29.2533 50.4989 49.2900
|
| 162 |
+
S 29.2495 50.4999 49.3954
|
| 163 |
+
S 29.1463 50.5386 49.5827
|
| 164 |
+
S 29.0007 50.4917 49.7562
|
| 165 |
+
S 28.8939 50.3906 49.7981
|
| 166 |
+
S 28.8841 50.2846 49.8380
|
| 167 |
+
S 28.9452 50.1847 49.9978
|
| 168 |
+
S 28.9779 50.1157 50.1177
|
| 169 |
+
S 28.9706 50.0928 50.1751
|
| 170 |
+
S 29.0431 50.1738 50.2794
|
| 171 |
+
S 29.0399 50.2307 50.3941
|
| 172 |
+
S 29.0614 50.3332 50.4553
|
| 173 |
+
S 29.0773 50.3791 50.4855
|
| 174 |
+
S 29.0966 50.4012 50.4529
|
| 175 |
+
S 28.9684 50.4298 50.4720
|
| 176 |
+
S 28.9629 50.3746 50.5527
|
| 177 |
+
S 28.9395 50.3729 50.6346
|
| 178 |
+
S 28.9395 50.4516 50.7889
|
| 179 |
+
S 28.9395 50.4038 50.9412
|
| 180 |
+
S 28.9808 50.3459 50.8632
|
| 181 |
+
S 28.9233 50.2506 50.7621
|
| 182 |
+
S 28.8294 50.1062 50.7232
|
| 183 |
+
S 28.7350 50.0093 50.7663
|
| 184 |
+
S 28.7115 49.9099 50.8180
|
| 185 |
+
S 28.7676 49.7970 50.8804
|
| 186 |
+
S 28.7743 49.6532 50.8624
|
| 187 |
+
S 28.7499 49.5147 50.7641
|
| 188 |
+
S 28.7478 49.2883 50.7161
|
| 189 |
+
S 28.6843 49.1130 50.6915
|
| 190 |
+
S 28.6318 49.0647 50.6454
|
| 191 |
+
S 28.5834 49.0478 50.5993
|
| 192 |
+
S 28.5871 49.0208 50.5613
|
| 193 |
+
S 28.5150 49.0427 50.6004
|
| 194 |
+
S 28.4464 48.9845 50.5875
|
| 195 |
+
S 28.4053 48.8121 50.6167
|
| 196 |
+
S 28.5166 48.6073 50.5333
|
| 197 |
+
S 28.7087 48.4424 50.4893
|
| 198 |
+
S 28.8558 48.2974 50.3983
|
| 199 |
+
S 28.9668 48.2305 50.4410
|
| 200 |
+
S 29.0108 48.1096 50.3394
|
| 201 |
+
S 29.0435 47.9640 50.2018
|
| 202 |
+
S 28.9786 47.9355 50.1104
|
| 203 |
+
S 29.0045 47.8258 50.0699
|
| 204 |
+
S 28.9258 47.7991 49.9943
|
| 205 |
+
S 28.8588 47.7320 50.0283
|
| 206 |
+
S 28.8232 47.6720 50.0216
|
| 207 |
+
S 28.7392 47.7468 49.9290
|
| 208 |
+
S 28.7713 47.8156 49.8419
|
| 209 |
+
S 28.7273 47.9169 49.7359
|
| 210 |
+
S 28.6972 48.0555 49.6755
|
| 211 |
+
S 28.7512 48.0692 49.6514
|
| 212 |
+
S 28.7117 48.0284 49.5318
|
| 213 |
+
S 28.6443 47.9934 49.3938
|
| 214 |
+
S 28.5206 47.9128 49.3657
|
| 215 |
+
S 28.4302 47.7692 49.4193
|
| 216 |
+
S 28.3970 47.7313 49.3854
|
| 217 |
+
S 28.3751 47.6532 49.3435
|
| 218 |
+
S 28.3870 47.5875 49.2670
|
| 219 |
+
S 28.4184 47.5485 49.3051
|
| 220 |
+
S 28.4668 47.5533 49.3964
|
| 221 |
+
S 28.4416 47.5766 49.4269
|
| 222 |
+
S 28.4156 47.5998 49.4592
|
| 223 |
+
S 28.5112 47.5699 49.4546
|
| 224 |
+
S 28.5467 47.5770 49.4448
|
| 225 |
+
S 28.5054 47.5834 49.4085
|
| 226 |
+
S 28.5249 47.5424 49.4533
|
| 227 |
+
S 28.5485 47.4279 49.5397
|
| 228 |
+
S 28.5672 47.3419 49.6184
|
| 229 |
+
S 28.6286 47.4094 49.7086
|
| 230 |
+
S 28.6863 47.4297 49.7292
|
| 231 |
+
S 28.7757 47.4489 49.6818
|
| 232 |
+
S 28.8161 47.4990 49.7071
|
| 233 |
+
S 28.8112 47.5098 49.6652
|
| 234 |
+
S 28.7282 47.4684 49.5872
|
| 235 |
+
S 28.7113 47.3664 49.4471
|
| 236 |
+
S 28.7352 47.2400 49.3355
|
| 237 |
+
S 28.6729 47.1176 49.3033
|
| 238 |
+
S 28.5046 47.1147 49.2822
|
| 239 |
+
S 28.4043 47.0607 49.2359
|
| 240 |
+
S 28.2614 47.1068 49.1861
|
2xbv_ligand_native_386/MCpath34.xyz
ADDED
|
@@ -0,0 +1,236 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
234
|
| 2 |
+
234
|
| 3 |
+
S 31.4599 50.7029 50.5339
|
| 4 |
+
S 31.5189 50.6977 50.5572
|
| 5 |
+
S 31.5846 50.6795 50.6373
|
| 6 |
+
S 31.5685 50.6390 50.6860
|
| 7 |
+
S 31.4984 50.5553 50.7405
|
| 8 |
+
S 31.5206 50.6035 50.7206
|
| 9 |
+
S 31.5117 50.7066 50.6790
|
| 10 |
+
S 31.5353 50.7941 50.6723
|
| 11 |
+
S 31.5491 50.7783 50.5913
|
| 12 |
+
S 31.4201 50.7126 50.5779
|
| 13 |
+
S 31.3061 50.7007 50.5581
|
| 14 |
+
S 31.3776 50.6617 50.5863
|
| 15 |
+
S 31.3791 50.6324 50.7216
|
| 16 |
+
S 31.3393 50.6117 50.8099
|
| 17 |
+
S 31.3033 50.5989 50.8382
|
| 18 |
+
S 31.2940 50.5260 50.7805
|
| 19 |
+
S 31.3457 50.4931 50.6086
|
| 20 |
+
S 31.3643 50.5199 50.5478
|
| 21 |
+
S 31.3500 50.5543 50.4335
|
| 22 |
+
S 31.3184 50.5518 50.4155
|
| 23 |
+
S 31.3788 50.4607 50.4505
|
| 24 |
+
S 31.4827 50.3482 50.4676
|
| 25 |
+
S 31.5735 50.3571 50.4709
|
| 26 |
+
S 31.5927 50.4050 50.4720
|
| 27 |
+
S 31.5583 50.5294 50.5170
|
| 28 |
+
S 31.5563 50.5615 50.5684
|
| 29 |
+
S 31.5397 50.5572 50.6251
|
| 30 |
+
S 31.4186 50.5315 50.6508
|
| 31 |
+
S 31.2965 50.5538 50.6138
|
| 32 |
+
S 31.3258 50.6390 50.5255
|
| 33 |
+
S 31.4422 50.6420 50.4531
|
| 34 |
+
S 31.4684 50.5737 50.3649
|
| 35 |
+
S 31.5016 50.4712 50.4177
|
| 36 |
+
S 31.5120 50.4113 50.5026
|
| 37 |
+
S 31.5404 50.3485 50.5104
|
| 38 |
+
S 31.5747 50.4122 50.6634
|
| 39 |
+
S 31.6083 50.3989 50.7087
|
| 40 |
+
S 31.5731 50.3988 50.6257
|
| 41 |
+
S 31.5160 50.4115 50.4982
|
| 42 |
+
S 31.4332 50.4711 50.5288
|
| 43 |
+
S 31.4343 50.5342 50.5328
|
| 44 |
+
S 31.4061 50.5964 50.4993
|
| 45 |
+
S 31.3840 50.5413 50.4943
|
| 46 |
+
S 31.4771 50.4749 50.4614
|
| 47 |
+
S 31.6242 50.4144 50.4616
|
| 48 |
+
S 31.5948 50.4245 50.4465
|
| 49 |
+
S 31.5189 50.4250 50.4674
|
| 50 |
+
S 31.4889 50.3557 50.3414
|
| 51 |
+
S 31.4487 50.2578 50.3116
|
| 52 |
+
S 31.4027 50.2419 50.3698
|
| 53 |
+
S 31.3783 50.2402 50.4514
|
| 54 |
+
S 31.3928 50.2351 50.4605
|
| 55 |
+
S 31.3881 50.1394 50.4254
|
| 56 |
+
S 31.4117 50.0146 50.4207
|
| 57 |
+
S 31.4969 50.0009 50.3939
|
| 58 |
+
S 31.6263 50.0864 50.4252
|
| 59 |
+
S 31.7624 50.1388 50.3919
|
| 60 |
+
S 31.7562 50.1033 50.3730
|
| 61 |
+
S 31.7107 50.1699 50.3617
|
| 62 |
+
S 31.6570 50.2395 50.3224
|
| 63 |
+
S 31.6370 50.3540 50.3011
|
| 64 |
+
S 31.5422 50.4694 50.3270
|
| 65 |
+
S 31.4542 50.5174 50.3629
|
| 66 |
+
S 31.4498 50.5033 50.4261
|
| 67 |
+
S 31.4317 50.4541 50.5566
|
| 68 |
+
S 31.4054 50.3254 50.5827
|
| 69 |
+
S 31.3458 50.3440 50.6488
|
| 70 |
+
S 31.4004 50.3482 50.7333
|
| 71 |
+
S 31.4423 50.3127 50.7839
|
| 72 |
+
S 31.4530 50.3163 50.7101
|
| 73 |
+
S 31.4607 50.4043 50.6237
|
| 74 |
+
S 31.4637 50.5625 50.5680
|
| 75 |
+
S 31.4691 50.6270 50.5594
|
| 76 |
+
S 31.5620 50.5652 50.4715
|
| 77 |
+
S 31.5990 50.5585 50.4311
|
| 78 |
+
S 31.6063 50.5071 50.4295
|
| 79 |
+
S 31.5271 50.4253 50.4942
|
| 80 |
+
S 31.4684 50.4661 50.5330
|
| 81 |
+
S 31.4623 50.5396 50.5571
|
| 82 |
+
S 31.5113 50.5153 50.5472
|
| 83 |
+
S 31.4593 50.4398 50.5228
|
| 84 |
+
S 31.3210 50.4432 50.5611
|
| 85 |
+
S 31.2258 50.4925 50.5850
|
| 86 |
+
S 31.2961 50.5093 50.6314
|
| 87 |
+
S 31.3409 50.4098 50.5981
|
| 88 |
+
S 31.3843 50.3471 50.5440
|
| 89 |
+
S 31.4770 50.2594 50.4281
|
| 90 |
+
S 31.5079 50.2587 50.4929
|
| 91 |
+
S 31.4950 50.3529 50.5754
|
| 92 |
+
S 31.5122 50.4473 50.6657
|
| 93 |
+
S 31.5848 50.4528 50.5823
|
| 94 |
+
S 31.6682 50.5340 50.4834
|
| 95 |
+
S 31.7543 50.5217 50.4609
|
| 96 |
+
S 31.8079 50.5112 50.3535
|
| 97 |
+
S 31.7340 50.5489 50.3693
|
| 98 |
+
S 31.6468 50.5869 50.3756
|
| 99 |
+
S 31.6186 50.6399 50.4007
|
| 100 |
+
S 31.5606 50.6163 50.4438
|
| 101 |
+
S 31.5901 50.5020 50.4583
|
| 102 |
+
S 31.5831 50.4802 50.4996
|
| 103 |
+
S 31.6045 50.5669 50.4857
|
| 104 |
+
S 31.6432 50.4834 50.5095
|
| 105 |
+
S 31.6612 50.3813 50.5796
|
| 106 |
+
S 31.5814 50.4229 50.5738
|
| 107 |
+
S 31.5404 50.3929 50.5158
|
| 108 |
+
S 31.5986 50.3986 50.5011
|
| 109 |
+
S 31.5643 50.4271 50.5408
|
| 110 |
+
S 31.4433 50.4579 50.6112
|
| 111 |
+
S 31.3365 50.4547 50.6686
|
| 112 |
+
S 31.3752 50.4916 50.6170
|
| 113 |
+
S 31.4401 50.4483 50.5381
|
| 114 |
+
S 31.5008 50.4196 50.4226
|
| 115 |
+
S 31.4570 50.4430 50.4307
|
| 116 |
+
S 31.4287 50.4404 50.5042
|
| 117 |
+
S 31.4113 50.5838 50.5087
|
| 118 |
+
S 31.4254 50.7300 50.5754
|
| 119 |
+
S 31.5059 50.7647 50.6755
|
| 120 |
+
S 31.6086 50.7197 50.6259
|
| 121 |
+
S 31.6878 50.6347 50.6105
|
| 122 |
+
S 31.6415 50.5424 50.5406
|
| 123 |
+
S 31.5771 50.6014 50.5575
|
| 124 |
+
S 31.4325 50.6914 50.5274
|
| 125 |
+
S 31.3508 50.7749 50.4974
|
| 126 |
+
S 31.3523 50.7541 50.5253
|
| 127 |
+
S 31.3780 50.7990 50.4930
|
| 128 |
+
S 31.3345 50.8824 50.4914
|
| 129 |
+
S 31.2953 50.8852 50.4061
|
| 130 |
+
S 31.3588 50.8718 50.4057
|
| 131 |
+
S 31.4375 50.7760 50.4564
|
| 132 |
+
S 31.5118 50.6227 50.5333
|
| 133 |
+
S 31.5449 50.4880 50.5457
|
| 134 |
+
S 31.5511 50.4216 50.3855
|
| 135 |
+
S 31.5996 50.3909 50.2494
|
| 136 |
+
S 31.6569 50.3103 50.2472
|
| 137 |
+
S 31.6489 50.3396 50.3793
|
| 138 |
+
S 31.6663 50.2867 50.5179
|
| 139 |
+
S 31.5880 50.2755 50.5312
|
| 140 |
+
S 31.5051 50.3456 50.4970
|
| 141 |
+
S 31.5703 50.4559 50.5294
|
| 142 |
+
S 31.5853 50.5566 50.5903
|
| 143 |
+
S 31.5780 50.6272 50.5681
|
| 144 |
+
S 31.5428 50.6029 50.5050
|
| 145 |
+
S 31.5678 50.6642 50.5002
|
| 146 |
+
S 31.6027 50.7491 50.4060
|
| 147 |
+
S 31.6574 50.7718 50.3372
|
| 148 |
+
S 31.6575 50.7879 50.2878
|
| 149 |
+
S 31.6139 50.7654 50.2946
|
| 150 |
+
S 31.5691 50.7237 50.3070
|
| 151 |
+
S 31.5644 50.6610 50.3633
|
| 152 |
+
S 31.5993 50.5815 50.2940
|
| 153 |
+
S 31.5374 50.5813 50.2719
|
| 154 |
+
S 31.4592 50.5894 50.3563
|
| 155 |
+
S 31.4989 50.6304 50.3669
|
| 156 |
+
S 31.4828 50.7388 50.3438
|
| 157 |
+
S 31.4758 50.7310 50.3710
|
| 158 |
+
S 31.4325 50.6176 50.4672
|
| 159 |
+
S 31.3819 50.5002 50.5266
|
| 160 |
+
S 31.3775 50.5152 50.5574
|
| 161 |
+
S 31.3986 50.4910 50.5181
|
| 162 |
+
S 31.4206 50.4908 50.4536
|
| 163 |
+
S 31.4857 50.3997 50.4217
|
| 164 |
+
S 31.5337 50.2353 50.4979
|
| 165 |
+
S 31.5485 50.1594 50.6162
|
| 166 |
+
S 31.4421 50.2142 50.6758
|
| 167 |
+
S 31.4317 50.2233 50.6578
|
| 168 |
+
S 31.4140 50.2449 50.6241
|
| 169 |
+
S 31.4270 50.4603 50.6594
|
| 170 |
+
S 31.3791 50.6009 50.6195
|
| 171 |
+
S 31.4228 50.6055 50.5156
|
| 172 |
+
S 31.4302 50.5578 50.3533
|
| 173 |
+
S 31.3386 50.5563 50.3539
|
| 174 |
+
S 31.3398 50.5765 50.3737
|
| 175 |
+
S 31.2968 50.5622 50.4289
|
| 176 |
+
S 31.3094 50.5328 50.4626
|
| 177 |
+
S 31.3272 50.5403 50.4324
|
| 178 |
+
S 31.3203 50.6271 50.4332
|
| 179 |
+
S 31.2944 50.6961 50.3792
|
| 180 |
+
S 31.2336 50.6271 50.3617
|
| 181 |
+
S 30.6448 50.5744 50.2849
|
| 182 |
+
S 29.6836 50.7104 50.1646
|
| 183 |
+
S 28.9340 50.7923 49.9509
|
| 184 |
+
S 28.6674 50.7841 49.7713
|
| 185 |
+
S 28.5924 50.8548 49.6230
|
| 186 |
+
S 28.6216 50.9931 49.5606
|
| 187 |
+
S 28.7767 51.1305 49.5265
|
| 188 |
+
S 28.9860 51.2057 49.5713
|
| 189 |
+
S 29.3202 51.1691 49.6415
|
| 190 |
+
S 29.4684 51.1485 49.5948
|
| 191 |
+
S 29.3905 51.1530 49.5781
|
| 192 |
+
S 29.3278 51.3152 49.5304
|
| 193 |
+
S 29.1899 51.5002 49.4524
|
| 194 |
+
S 29.1374 51.6739 49.4683
|
| 195 |
+
S 29.2192 51.8779 49.4745
|
| 196 |
+
S 29.3156 51.9313 49.5826
|
| 197 |
+
S 29.4358 51.8948 49.5747
|
| 198 |
+
S 29.5205 51.8965 49.5177
|
| 199 |
+
S 29.5473 51.9795 49.4008
|
| 200 |
+
S 29.6008 52.1179 49.2668
|
| 201 |
+
S 29.6631 52.1759 49.1905
|
| 202 |
+
S 29.6363 52.2544 49.1033
|
| 203 |
+
S 29.5810 52.3740 49.0932
|
| 204 |
+
S 29.5608 52.5112 49.0877
|
| 205 |
+
S 29.5919 52.6671 49.0316
|
| 206 |
+
S 29.6414 52.8315 48.9773
|
| 207 |
+
S 29.6204 52.9415 48.8504
|
| 208 |
+
S 29.6357 53.0340 48.7556
|
| 209 |
+
S 29.6323 53.0132 48.6677
|
| 210 |
+
S 29.5694 52.9112 48.5977
|
| 211 |
+
S 29.5066 52.8821 48.5589
|
| 212 |
+
S 29.5209 52.8496 48.4758
|
| 213 |
+
S 29.4734 52.7593 48.3697
|
| 214 |
+
S 29.4172 52.7518 48.2671
|
| 215 |
+
S 29.2978 52.7689 48.2348
|
| 216 |
+
S 29.2006 52.7610 48.2668
|
| 217 |
+
S 29.1088 52.7855 48.2730
|
| 218 |
+
S 29.0520 52.7470 48.3134
|
| 219 |
+
S 28.9946 52.5747 48.2976
|
| 220 |
+
S 28.9469 52.5073 48.2763
|
| 221 |
+
S 28.9028 52.4601 48.3053
|
| 222 |
+
S 28.8586 52.3462 48.3679
|
| 223 |
+
S 28.8475 52.2806 48.3933
|
| 224 |
+
S 28.8228 52.3202 48.4632
|
| 225 |
+
S 28.8185 52.4231 48.4149
|
| 226 |
+
S 28.9079 52.5696 48.3887
|
| 227 |
+
S 28.9159 52.5868 48.4287
|
| 228 |
+
S 28.8594 52.6177 48.4988
|
| 229 |
+
S 28.8250 52.6346 48.4947
|
| 230 |
+
S 28.7957 52.6328 48.5017
|
| 231 |
+
S 28.7315 52.6198 48.4801
|
| 232 |
+
S 28.6125 52.5952 48.4561
|
| 233 |
+
S 28.4592 52.5659 48.3401
|
| 234 |
+
S 28.3383 52.5880 48.2263
|
| 235 |
+
S 28.2651 52.5898 48.0258
|
| 236 |
+
S 28.3293 52.5793 47.9545
|
2xbv_ligand_native_386/MCpath35.xyz
ADDED
|
@@ -0,0 +1,180 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
178
|
| 2 |
+
178
|
| 3 |
+
S 31.5020 50.4816 50.5760
|
| 4 |
+
S 31.5140 50.4563 50.5196
|
| 5 |
+
S 31.5084 50.3922 50.5897
|
| 6 |
+
S 31.5271 50.3685 50.6226
|
| 7 |
+
S 31.5639 50.3861 50.6642
|
| 8 |
+
S 31.4990 50.4202 50.6178
|
| 9 |
+
S 31.4787 50.4397 50.5458
|
| 10 |
+
S 31.4762 50.4083 50.4568
|
| 11 |
+
S 31.4890 50.4219 50.4974
|
| 12 |
+
S 31.4212 50.4059 50.5040
|
| 13 |
+
S 31.3966 50.4606 50.4765
|
| 14 |
+
S 31.4062 50.5269 50.4093
|
| 15 |
+
S 31.4706 50.5557 50.3626
|
| 16 |
+
S 31.5599 50.5932 50.3870
|
| 17 |
+
S 31.6228 50.6247 50.4100
|
| 18 |
+
S 31.6663 50.6347 50.4264
|
| 19 |
+
S 31.5881 50.4949 50.4754
|
| 20 |
+
S 31.4899 50.3968 50.4858
|
| 21 |
+
S 31.4325 50.3689 50.5307
|
| 22 |
+
S 31.5489 50.4170 50.6041
|
| 23 |
+
S 31.6719 50.5107 50.6657
|
| 24 |
+
S 31.6405 50.5523 50.6149
|
| 25 |
+
S 31.6123 50.5253 50.5319
|
| 26 |
+
S 31.5887 50.5191 50.4203
|
| 27 |
+
S 31.6129 50.5792 50.3513
|
| 28 |
+
S 31.5464 50.5469 50.4112
|
| 29 |
+
S 31.4954 50.4767 50.4010
|
| 30 |
+
S 31.4415 50.4208 50.4552
|
| 31 |
+
S 31.4161 50.3332 50.5094
|
| 32 |
+
S 31.4166 50.3214 50.4695
|
| 33 |
+
S 31.4229 50.3063 50.4951
|
| 34 |
+
S 31.4564 50.3512 50.5306
|
| 35 |
+
S 31.3938 50.3809 50.4815
|
| 36 |
+
S 31.4454 50.3448 50.5802
|
| 37 |
+
S 31.5178 50.4202 50.6593
|
| 38 |
+
S 31.5120 50.4538 50.5969
|
| 39 |
+
S 31.4969 50.4444 50.5581
|
| 40 |
+
S 31.4909 50.4999 50.4786
|
| 41 |
+
S 31.4768 50.5818 50.4867
|
| 42 |
+
S 31.4472 50.5597 50.4538
|
| 43 |
+
S 31.4413 50.5361 50.3495
|
| 44 |
+
S 31.4060 50.4405 50.3592
|
| 45 |
+
S 31.3084 50.3477 50.4101
|
| 46 |
+
S 31.2823 50.3632 50.5321
|
| 47 |
+
S 31.3290 50.4113 50.6004
|
| 48 |
+
S 31.2784 50.4084 50.5442
|
| 49 |
+
S 31.2181 50.3833 50.5639
|
| 50 |
+
S 31.0783 50.3565 50.5207
|
| 51 |
+
S 30.8320 50.4129 50.4655
|
| 52 |
+
S 30.5534 50.4320 50.3883
|
| 53 |
+
S 30.3237 50.4535 50.3163
|
| 54 |
+
S 30.2088 50.5399 50.2275
|
| 55 |
+
S 30.1296 50.6142 50.1652
|
| 56 |
+
S 29.9719 50.6472 50.1670
|
| 57 |
+
S 29.8755 50.7340 50.2722
|
| 58 |
+
S 29.8603 50.7403 50.3207
|
| 59 |
+
S 29.8423 50.7159 50.3271
|
| 60 |
+
S 29.8971 50.6103 50.3060
|
| 61 |
+
S 29.9038 50.4246 50.2595
|
| 62 |
+
S 29.9247 50.3276 50.1891
|
| 63 |
+
S 29.9040 50.3025 50.1011
|
| 64 |
+
S 29.7595 50.2164 50.0376
|
| 65 |
+
S 29.6962 50.2172 50.1018
|
| 66 |
+
S 29.6835 50.1760 50.1377
|
| 67 |
+
S 29.5943 50.3152 50.1082
|
| 68 |
+
S 29.5278 50.4499 50.0462
|
| 69 |
+
S 29.4978 50.5931 49.9802
|
| 70 |
+
S 29.4670 50.7301 50.0860
|
| 71 |
+
S 29.4697 50.8002 50.1236
|
| 72 |
+
S 29.4343 50.7805 50.1369
|
| 73 |
+
S 29.3978 50.7651 50.2261
|
| 74 |
+
S 29.3172 50.8159 50.2241
|
| 75 |
+
S 29.2833 50.8829 50.1578
|
| 76 |
+
S 29.2910 50.9234 50.1153
|
| 77 |
+
S 29.3483 51.0010 50.0541
|
| 78 |
+
S 29.4596 51.1545 50.0915
|
| 79 |
+
S 29.5648 51.2843 50.0971
|
| 80 |
+
S 29.6348 51.4073 50.0816
|
| 81 |
+
S 29.6858 51.4457 50.0975
|
| 82 |
+
S 29.7498 51.5362 50.2295
|
| 83 |
+
S 29.7491 51.6600 50.2153
|
| 84 |
+
S 29.6955 51.8147 50.0958
|
| 85 |
+
S 29.7047 51.9340 50.0707
|
| 86 |
+
S 29.7875 52.0746 50.1546
|
| 87 |
+
S 29.8922 52.1959 50.2282
|
| 88 |
+
S 29.9811 52.2236 50.2602
|
| 89 |
+
S 30.0407 52.1659 50.2140
|
| 90 |
+
S 30.0502 52.1537 50.1166
|
| 91 |
+
S 30.0191 52.1307 50.0247
|
| 92 |
+
S 29.9656 52.1409 49.9597
|
| 93 |
+
S 29.9976 52.1158 50.0363
|
| 94 |
+
S 29.9840 52.0716 50.0871
|
| 95 |
+
S 29.9441 52.0039 50.1272
|
| 96 |
+
S 29.8445 51.9582 50.1751
|
| 97 |
+
S 29.7900 51.9385 50.2975
|
| 98 |
+
S 29.7839 52.0278 50.3240
|
| 99 |
+
S 29.7867 52.1756 50.3537
|
| 100 |
+
S 29.7892 52.2098 50.3488
|
| 101 |
+
S 29.7514 52.2095 50.2797
|
| 102 |
+
S 29.7596 52.2695 50.1746
|
| 103 |
+
S 29.7267 52.4460 50.2005
|
| 104 |
+
S 29.6965 52.4980 50.2194
|
| 105 |
+
S 29.5861 52.5268 50.2210
|
| 106 |
+
S 29.5706 52.6986 50.1439
|
| 107 |
+
S 29.5164 52.9159 50.1248
|
| 108 |
+
S 29.4073 53.0004 50.0408
|
| 109 |
+
S 29.2402 53.1458 50.0058
|
| 110 |
+
S 29.0824 53.1944 49.9990
|
| 111 |
+
S 28.9197 53.2941 49.9630
|
| 112 |
+
S 28.8512 53.3425 49.8306
|
| 113 |
+
S 28.7616 53.3421 49.7192
|
| 114 |
+
S 28.7001 53.2821 49.6380
|
| 115 |
+
S 28.6261 53.2467 49.5580
|
| 116 |
+
S 28.6602 53.3556 49.5551
|
| 117 |
+
S 28.6904 53.3937 49.4259
|
| 118 |
+
S 28.7124 53.3162 49.2565
|
| 119 |
+
S 28.7740 53.2612 49.0889
|
| 120 |
+
S 28.8544 53.2521 48.8858
|
| 121 |
+
S 28.9602 53.2046 48.7930
|
| 122 |
+
S 28.9653 53.2109 48.6707
|
| 123 |
+
S 28.9132 53.1836 48.5867
|
| 124 |
+
S 28.8643 53.2269 48.3957
|
| 125 |
+
S 28.8774 53.2348 48.1703
|
| 126 |
+
S 28.8358 53.1332 47.9922
|
| 127 |
+
S 28.7994 53.1505 47.9010
|
| 128 |
+
S 28.8569 53.2173 47.8900
|
| 129 |
+
S 28.8873 53.2270 47.8978
|
| 130 |
+
S 28.9266 53.2820 47.9195
|
| 131 |
+
S 29.0206 53.2867 47.9371
|
| 132 |
+
S 28.9999 53.2765 48.0266
|
| 133 |
+
S 28.9815 53.2941 47.9909
|
| 134 |
+
S 28.8944 53.3398 47.9291
|
| 135 |
+
S 28.8952 53.3770 47.8318
|
| 136 |
+
S 28.8551 53.4278 47.7589
|
| 137 |
+
S 28.7708 53.4405 47.6330
|
| 138 |
+
S 28.7374 53.4194 47.4992
|
| 139 |
+
S 28.7006 53.3298 47.3572
|
| 140 |
+
S 28.7639 53.2313 47.1959
|
| 141 |
+
S 28.7973 53.0909 47.0473
|
| 142 |
+
S 28.7685 53.0315 47.0202
|
| 143 |
+
S 28.7353 53.0511 47.0311
|
| 144 |
+
S 28.7508 53.1097 47.0934
|
| 145 |
+
S 28.7974 53.1788 47.1584
|
| 146 |
+
S 28.8036 53.2201 47.2004
|
| 147 |
+
S 28.6968 53.3068 47.2531
|
| 148 |
+
S 28.4782 53.3870 47.2381
|
| 149 |
+
S 28.4025 53.4244 47.1999
|
| 150 |
+
S 28.3825 53.4401 47.1325
|
| 151 |
+
S 28.3610 53.4060 47.1619
|
| 152 |
+
S 28.3659 53.3467 47.0877
|
| 153 |
+
S 28.3283 53.3843 47.0191
|
| 154 |
+
S 28.3821 53.5010 46.8747
|
| 155 |
+
S 28.3940 53.6213 46.7216
|
| 156 |
+
S 28.3996 53.6103 46.6749
|
| 157 |
+
S 28.4671 53.6301 46.5717
|
| 158 |
+
S 28.5592 53.6279 46.4771
|
| 159 |
+
S 28.6975 53.5654 46.3654
|
| 160 |
+
S 28.7961 53.5350 46.2532
|
| 161 |
+
S 28.8502 53.6168 46.0996
|
| 162 |
+
S 28.7887 53.6158 45.9421
|
| 163 |
+
S 28.6671 53.6142 45.8429
|
| 164 |
+
S 28.5829 53.6337 45.7626
|
| 165 |
+
S 28.6185 53.5947 45.6959
|
| 166 |
+
S 28.7151 53.6139 45.7295
|
| 167 |
+
S 28.7207 53.5400 45.7764
|
| 168 |
+
S 28.7199 53.3739 45.6414
|
| 169 |
+
S 28.7947 53.2691 45.5018
|
| 170 |
+
S 28.8191 53.2297 45.4472
|
| 171 |
+
S 28.7360 53.1859 45.4679
|
| 172 |
+
S 28.6299 53.1901 45.4143
|
| 173 |
+
S 28.5703 53.2276 45.3694
|
| 174 |
+
S 28.5864 53.3377 45.4006
|
| 175 |
+
S 28.5342 53.3698 45.4417
|
| 176 |
+
S 28.5651 53.3653 45.4300
|
| 177 |
+
S 28.5296 53.4257 45.3336
|
| 178 |
+
S 28.4517 53.5049 45.2420
|
| 179 |
+
S 28.4015 53.4461 45.1354
|
| 180 |
+
S 28.3556 53.3685 45.0422
|
2xbv_ligand_native_386/MCpath36.xyz
ADDED
|
@@ -0,0 +1,115 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
113
|
| 2 |
+
113
|
| 3 |
+
S 31.5091 50.3614 50.6959
|
| 4 |
+
S 31.5747 50.3038 50.5545
|
| 5 |
+
S 31.6017 50.2244 50.4967
|
| 6 |
+
S 31.5822 50.1993 50.4969
|
| 7 |
+
S 31.5534 50.1981 50.5497
|
| 8 |
+
S 31.4573 50.2793 50.5941
|
| 9 |
+
S 31.4366 50.3277 50.5743
|
| 10 |
+
S 31.4010 50.3640 50.5911
|
| 11 |
+
S 31.4233 50.3812 50.6180
|
| 12 |
+
S 31.4239 50.3693 50.6622
|
| 13 |
+
S 31.4356 50.3715 50.7905
|
| 14 |
+
S 31.4201 50.2767 50.8582
|
| 15 |
+
S 31.3715 50.2511 50.9225
|
| 16 |
+
S 31.3385 50.3311 50.8069
|
| 17 |
+
S 31.3060 50.4186 50.6909
|
| 18 |
+
S 31.3156 50.4599 50.6052
|
| 19 |
+
S 31.3720 50.4409 50.5808
|
| 20 |
+
S 31.3803 50.4818 50.5829
|
| 21 |
+
S 31.3243 50.6125 50.5623
|
| 22 |
+
S 31.2963 50.6568 50.5277
|
| 23 |
+
S 31.3750 50.6756 50.5125
|
| 24 |
+
S 31.5086 50.7478 50.4633
|
| 25 |
+
S 31.4782 50.7427 50.4301
|
| 26 |
+
S 31.4486 50.6309 50.4891
|
| 27 |
+
S 31.5688 50.5220 50.5898
|
| 28 |
+
S 31.6111 50.3970 50.6283
|
| 29 |
+
S 31.6342 50.3397 50.6320
|
| 30 |
+
S 31.5964 50.4175 50.5980
|
| 31 |
+
S 31.5891 50.5288 50.5314
|
| 32 |
+
S 31.6185 50.5213 50.4531
|
| 33 |
+
S 31.6077 50.6043 50.3745
|
| 34 |
+
S 31.5719 50.5726 50.3354
|
| 35 |
+
S 31.5040 50.4958 50.3681
|
| 36 |
+
S 31.3866 50.3792 50.4238
|
| 37 |
+
S 31.3778 50.3448 50.4480
|
| 38 |
+
S 31.4899 50.4402 50.4997
|
| 39 |
+
S 31.5539 50.5843 50.5035
|
| 40 |
+
S 31.5487 50.5818 50.5182
|
| 41 |
+
S 31.5505 50.5835 50.5283
|
| 42 |
+
S 31.5783 50.5478 50.4374
|
| 43 |
+
S 31.6386 50.6095 50.4324
|
| 44 |
+
S 31.5975 50.5563 50.5218
|
| 45 |
+
S 31.5379 50.5333 50.5112
|
| 46 |
+
S 31.5222 50.4613 50.4874
|
| 47 |
+
S 31.5713 50.4201 50.5202
|
| 48 |
+
S 31.5714 50.3820 50.5215
|
| 49 |
+
S 31.4872 50.3134 50.5364
|
| 50 |
+
S 31.4346 50.2693 50.5579
|
| 51 |
+
S 31.4021 50.1685 50.6311
|
| 52 |
+
S 31.4187 50.1971 50.6366
|
| 53 |
+
S 31.4819 50.2846 50.5520
|
| 54 |
+
S 31.4575 50.3627 50.5209
|
| 55 |
+
S 31.3942 50.4916 50.5211
|
| 56 |
+
S 31.4198 50.4858 50.4239
|
| 57 |
+
S 31.5204 50.4625 50.4225
|
| 58 |
+
S 31.5367 50.4713 50.4392
|
| 59 |
+
S 31.4484 50.4511 50.4694
|
| 60 |
+
S 31.3619 50.4301 50.4103
|
| 61 |
+
S 31.2493 50.4908 50.3385
|
| 62 |
+
S 31.0117 50.5694 50.4304
|
| 63 |
+
S 30.6830 50.5974 50.4763
|
| 64 |
+
S 30.3621 50.5881 50.4549
|
| 65 |
+
S 30.1080 50.6223 50.4116
|
| 66 |
+
S 29.8944 50.7276 50.4181
|
| 67 |
+
S 29.7558 50.7601 50.3884
|
| 68 |
+
S 29.5149 50.7940 50.3943
|
| 69 |
+
S 29.2502 50.6942 50.3465
|
| 70 |
+
S 29.2328 50.6115 50.3028
|
| 71 |
+
S 29.3536 50.6303 50.1957
|
| 72 |
+
S 29.3413 50.5564 50.1157
|
| 73 |
+
S 29.2719 50.5139 50.0806
|
| 74 |
+
S 29.2196 50.5667 50.0887
|
| 75 |
+
S 29.2530 50.5702 50.1873
|
| 76 |
+
S 29.2645 50.5552 50.3202
|
| 77 |
+
S 29.2749 50.4714 50.4035
|
| 78 |
+
S 29.2687 50.4067 50.5488
|
| 79 |
+
S 29.2832 50.3811 50.7156
|
| 80 |
+
S 29.3355 50.3994 50.7401
|
| 81 |
+
S 29.3068 50.4357 50.7838
|
| 82 |
+
S 29.1970 50.4933 50.7677
|
| 83 |
+
S 29.0798 50.5384 50.7808
|
| 84 |
+
S 28.9521 50.5158 50.7096
|
| 85 |
+
S 28.8828 50.5640 50.5541
|
| 86 |
+
S 28.8778 50.5704 50.4918
|
| 87 |
+
S 28.9269 50.5177 50.4566
|
| 88 |
+
S 28.9046 50.4195 50.4674
|
| 89 |
+
S 28.8756 50.4068 50.4190
|
| 90 |
+
S 28.7849 50.4259 50.3780
|
| 91 |
+
S 28.7671 50.3999 50.4173
|
| 92 |
+
S 28.7767 50.3967 50.5017
|
| 93 |
+
S 28.8158 50.4052 50.5245
|
| 94 |
+
S 28.8603 50.4201 50.6039
|
| 95 |
+
S 28.8392 50.4553 50.6253
|
| 96 |
+
S 28.8388 50.4935 50.6208
|
| 97 |
+
S 28.9062 50.5463 50.6051
|
| 98 |
+
S 28.9011 50.4755 50.5304
|
| 99 |
+
S 28.8781 50.3824 50.4788
|
| 100 |
+
S 28.8254 50.2908 50.5441
|
| 101 |
+
S 28.8418 50.2946 50.5195
|
| 102 |
+
S 28.7869 50.3807 50.4854
|
| 103 |
+
S 28.6815 50.4267 50.4134
|
| 104 |
+
S 28.4946 50.3863 50.4362
|
| 105 |
+
S 28.3731 50.3588 50.5103
|
| 106 |
+
S 28.1998 50.4031 50.5048
|
| 107 |
+
S 28.1167 50.4834 50.4726
|
| 108 |
+
S 28.0611 50.5500 50.4840
|
| 109 |
+
S 28.0337 50.5987 50.5313
|
| 110 |
+
S 28.0171 50.6679 50.5469
|
| 111 |
+
S 27.9253 50.7304 50.5915
|
| 112 |
+
S 27.7926 50.7738 50.5324
|
| 113 |
+
S 27.5874 50.7888 50.4268
|
| 114 |
+
S 27.4070 50.8018 50.3799
|
| 115 |
+
S 27.2399 50.7898 50.4053
|
2xbv_ligand_native_386/MCpath37.xyz
ADDED
|
@@ -0,0 +1,152 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
150
|
| 2 |
+
150
|
| 3 |
+
S 31.4051 50.4222 50.6333
|
| 4 |
+
S 31.4550 50.4291 50.6233
|
| 5 |
+
S 31.4733 50.4281 50.6401
|
| 6 |
+
S 31.4146 50.5051 50.6170
|
| 7 |
+
S 31.3609 50.6029 50.6264
|
| 8 |
+
S 31.3578 50.6173 50.6572
|
| 9 |
+
S 31.4021 50.6456 50.6405
|
| 10 |
+
S 31.4957 50.5814 50.5978
|
| 11 |
+
S 31.5083 50.4872 50.5868
|
| 12 |
+
S 31.4770 50.5592 50.5414
|
| 13 |
+
S 31.4313 50.6088 50.4932
|
| 14 |
+
S 31.4700 50.7057 50.4277
|
| 15 |
+
S 31.5615 50.7944 50.4332
|
| 16 |
+
S 31.5938 50.7239 50.4240
|
| 17 |
+
S 31.5619 50.5889 50.4067
|
| 18 |
+
S 31.5105 50.5017 50.4259
|
| 19 |
+
S 31.4903 50.4613 50.4716
|
| 20 |
+
S 31.5803 50.4549 50.4991
|
| 21 |
+
S 31.6209 50.3878 50.4616
|
| 22 |
+
S 31.5836 50.2537 50.4440
|
| 23 |
+
S 31.5672 50.1695 50.4978
|
| 24 |
+
S 31.6630 50.1605 50.4951
|
| 25 |
+
S 31.6706 50.2391 50.5636
|
| 26 |
+
S 31.6144 50.4481 50.6466
|
| 27 |
+
S 31.5745 50.5927 50.6104
|
| 28 |
+
S 31.6681 50.6858 50.5093
|
| 29 |
+
S 31.6702 50.6959 50.4442
|
| 30 |
+
S 31.6122 50.6846 50.3534
|
| 31 |
+
S 31.5902 50.6737 50.3539
|
| 32 |
+
S 31.4811 50.6206 50.3871
|
| 33 |
+
S 31.3837 50.5309 50.4690
|
| 34 |
+
S 31.3819 50.4240 50.5149
|
| 35 |
+
S 31.3262 50.3826 50.5410
|
| 36 |
+
S 31.2937 50.2515 50.5777
|
| 37 |
+
S 31.3289 50.2060 50.6581
|
| 38 |
+
S 31.2793 50.1936 50.6777
|
| 39 |
+
S 31.2533 50.2097 50.7245
|
| 40 |
+
S 31.3201 50.2492 50.7401
|
| 41 |
+
S 31.3833 50.3125 50.7608
|
| 42 |
+
S 31.4490 50.3536 50.7517
|
| 43 |
+
S 31.4573 50.3103 50.6823
|
| 44 |
+
S 31.3286 50.2877 50.5262
|
| 45 |
+
S 31.2002 50.1580 50.4431
|
| 46 |
+
S 31.0206 50.1293 50.4113
|
| 47 |
+
S 30.8099 50.1682 50.2877
|
| 48 |
+
S 30.5399 50.2226 50.1424
|
| 49 |
+
S 30.2335 50.3599 50.1708
|
| 50 |
+
S 30.0831 50.5376 50.1584
|
| 51 |
+
S 30.0766 50.6588 50.1102
|
| 52 |
+
S 30.0747 50.7181 49.9745
|
| 53 |
+
S 30.0928 50.7180 49.9049
|
| 54 |
+
S 30.1558 50.6756 49.8800
|
| 55 |
+
S 30.0461 50.6054 49.8156
|
| 56 |
+
S 30.0814 50.4833 49.6153
|
| 57 |
+
S 30.2040 50.4087 49.5629
|
| 58 |
+
S 30.2271 50.4439 49.4840
|
| 59 |
+
S 30.0860 50.4948 49.4498
|
| 60 |
+
S 29.9897 50.4901 49.4518
|
| 61 |
+
S 29.9813 50.5288 49.4621
|
| 62 |
+
S 30.0126 50.5511 49.4117
|
| 63 |
+
S 29.9600 50.5834 49.3491
|
| 64 |
+
S 29.8553 50.6622 49.2840
|
| 65 |
+
S 29.7581 50.7581 49.3115
|
| 66 |
+
S 29.6886 50.7986 49.3013
|
| 67 |
+
S 29.5810 50.7578 49.1619
|
| 68 |
+
S 29.4682 50.7945 49.0080
|
| 69 |
+
S 29.4100 50.8499 48.9401
|
| 70 |
+
S 29.4066 50.8756 48.8048
|
| 71 |
+
S 29.4550 50.7683 48.7690
|
| 72 |
+
S 29.5836 50.6700 48.7220
|
| 73 |
+
S 29.6321 50.6685 48.5884
|
| 74 |
+
S 29.6913 50.7045 48.5625
|
| 75 |
+
S 29.8047 50.6306 48.5612
|
| 76 |
+
S 29.8510 50.5283 48.6127
|
| 77 |
+
S 29.9347 50.5236 48.6792
|
| 78 |
+
S 30.0256 50.5498 48.6309
|
| 79 |
+
S 30.0249 50.6024 48.5649
|
| 80 |
+
S 29.9471 50.7122 48.5227
|
| 81 |
+
S 29.8660 50.7578 48.5227
|
| 82 |
+
S 29.7794 50.7283 48.7074
|
| 83 |
+
S 29.7040 50.7311 48.7790
|
| 84 |
+
S 29.7254 50.7604 48.7839
|
| 85 |
+
S 29.6935 50.8200 48.7732
|
| 86 |
+
S 29.5310 50.9282 48.7555
|
| 87 |
+
S 29.3974 50.9935 48.6452
|
| 88 |
+
S 29.3647 51.0843 48.5508
|
| 89 |
+
S 29.4175 51.2870 48.4790
|
| 90 |
+
S 29.4554 51.4608 48.3883
|
| 91 |
+
S 29.4280 51.6126 48.3780
|
| 92 |
+
S 29.4089 51.7885 48.3228
|
| 93 |
+
S 29.3745 51.9927 48.2766
|
| 94 |
+
S 29.2604 52.1168 48.2713
|
| 95 |
+
S 29.1952 52.2307 48.2496
|
| 96 |
+
S 29.2245 52.3421 48.2762
|
| 97 |
+
S 29.2342 52.3512 48.3099
|
| 98 |
+
S 29.3033 52.3564 48.3747
|
| 99 |
+
S 29.4563 52.4824 48.3983
|
| 100 |
+
S 29.6083 52.6540 48.4412
|
| 101 |
+
S 29.6643 52.8039 48.4460
|
| 102 |
+
S 29.7240 52.9187 48.4289
|
| 103 |
+
S 29.7293 52.9800 48.4110
|
| 104 |
+
S 29.7188 52.9214 48.4062
|
| 105 |
+
S 29.7129 52.8180 48.3409
|
| 106 |
+
S 29.6361 52.7746 48.3007
|
| 107 |
+
S 29.6235 52.8362 48.2753
|
| 108 |
+
S 29.5884 52.9957 48.3226
|
| 109 |
+
S 29.5661 53.1264 48.4297
|
| 110 |
+
S 29.5186 53.1323 48.5096
|
| 111 |
+
S 29.5181 53.0294 48.5192
|
| 112 |
+
S 29.5126 52.9748 48.5796
|
| 113 |
+
S 29.5927 53.0252 48.5898
|
| 114 |
+
S 29.6323 53.0394 48.5816
|
| 115 |
+
S 29.6541 52.9425 48.6827
|
| 116 |
+
S 29.7111 52.9924 48.7794
|
| 117 |
+
S 29.6767 53.1640 48.7490
|
| 118 |
+
S 29.6616 53.2972 48.6313
|
| 119 |
+
S 29.7775 53.4347 48.5516
|
| 120 |
+
S 29.8486 53.5626 48.5328
|
| 121 |
+
S 29.7965 53.7083 48.4990
|
| 122 |
+
S 29.7673 53.8717 48.4522
|
| 123 |
+
S 29.7286 53.9646 48.3708
|
| 124 |
+
S 29.6772 54.0203 48.2679
|
| 125 |
+
S 29.7287 54.0530 48.1748
|
| 126 |
+
S 29.7893 54.1525 48.1592
|
| 127 |
+
S 29.8244 54.1377 48.1592
|
| 128 |
+
S 29.8826 54.1545 48.1685
|
| 129 |
+
S 29.8795 54.2239 48.1353
|
| 130 |
+
S 29.8816 54.3021 48.1327
|
| 131 |
+
S 29.8138 54.3857 48.1639
|
| 132 |
+
S 29.8069 54.4321 48.1798
|
| 133 |
+
S 29.8061 54.5186 48.0682
|
| 134 |
+
S 29.7332 54.6208 47.9245
|
| 135 |
+
S 29.5967 54.7286 47.7618
|
| 136 |
+
S 29.4944 54.7873 47.5882
|
| 137 |
+
S 29.5167 54.8467 47.3816
|
| 138 |
+
S 29.4692 54.9412 47.1792
|
| 139 |
+
S 29.4378 54.9794 47.0591
|
| 140 |
+
S 29.3839 55.0420 47.0336
|
| 141 |
+
S 29.3562 55.1043 47.1280
|
| 142 |
+
S 29.3229 55.1020 47.2309
|
| 143 |
+
S 29.2718 55.1215 47.2611
|
| 144 |
+
S 29.1807 55.1976 47.3017
|
| 145 |
+
S 29.1530 55.3035 47.3895
|
| 146 |
+
S 29.0489 55.3998 47.4198
|
| 147 |
+
S 28.8658 55.3995 47.3832
|
| 148 |
+
S 28.7709 55.4081 47.3881
|
| 149 |
+
S 28.6338 55.3370 47.3004
|
| 150 |
+
S 28.4441 55.3317 47.2316
|
| 151 |
+
S 28.3556 55.3670 47.2232
|
| 152 |
+
S 28.2710 55.3484 47.2300
|
2xbv_ligand_native_386/MCpath38.xyz
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
105
|
| 2 |
+
105
|
| 3 |
+
S 31.6075 50.5774 50.6641
|
| 4 |
+
S 31.5191 50.4815 50.6591
|
| 5 |
+
S 31.4684 50.4990 50.5722
|
| 6 |
+
S 31.4461 50.5584 50.5541
|
| 7 |
+
S 31.4328 50.5650 50.5745
|
| 8 |
+
S 31.4146 50.5353 50.6074
|
| 9 |
+
S 31.4951 50.4916 50.6400
|
| 10 |
+
S 31.6021 50.4724 50.6390
|
| 11 |
+
S 31.7024 50.4891 50.6668
|
| 12 |
+
S 31.7200 50.4303 50.6919
|
| 13 |
+
S 31.7052 50.4389 50.7786
|
| 14 |
+
S 31.6423 50.3814 50.8502
|
| 15 |
+
S 31.5397 50.3515 50.7648
|
| 16 |
+
S 31.6114 50.3576 50.6149
|
| 17 |
+
S 31.6743 50.3666 50.6516
|
| 18 |
+
S 31.7138 50.4057 50.7493
|
| 19 |
+
S 31.6129 50.3805 50.8175
|
| 20 |
+
S 31.5385 50.4122 50.7659
|
| 21 |
+
S 31.5151 50.4327 50.6344
|
| 22 |
+
S 31.4850 50.4871 50.5215
|
| 23 |
+
S 31.4593 50.4905 50.5676
|
| 24 |
+
S 31.4800 50.4709 50.6311
|
| 25 |
+
S 31.4398 50.4328 50.5679
|
| 26 |
+
S 31.4796 50.3898 50.4691
|
| 27 |
+
S 31.4761 50.3507 50.4284
|
| 28 |
+
S 31.4403 50.3943 50.5364
|
| 29 |
+
S 31.3909 50.4174 50.6469
|
| 30 |
+
S 31.3258 50.4622 50.6549
|
| 31 |
+
S 31.3453 50.4687 50.6135
|
| 32 |
+
S 31.4637 50.4979 50.4638
|
| 33 |
+
S 31.6011 50.4932 50.4406
|
| 34 |
+
S 31.7083 50.4769 50.3687
|
| 35 |
+
S 31.7192 50.3929 50.3047
|
| 36 |
+
S 31.6498 50.2772 50.1965
|
| 37 |
+
S 31.6159 50.2611 50.1158
|
| 38 |
+
S 31.5330 50.3654 50.1126
|
| 39 |
+
S 31.4697 50.5630 50.2233
|
| 40 |
+
S 31.4317 50.6847 50.3293
|
| 41 |
+
S 31.3740 50.6945 50.4221
|
| 42 |
+
S 31.3143 50.6289 50.5283
|
| 43 |
+
S 31.2802 50.6707 50.6526
|
| 44 |
+
S 31.2661 50.7301 50.6811
|
| 45 |
+
S 31.2716 50.7158 50.7202
|
| 46 |
+
S 31.2708 50.7484 50.6833
|
| 47 |
+
S 31.1969 50.7543 50.6797
|
| 48 |
+
S 30.9939 50.7333 50.6584
|
| 49 |
+
S 30.7553 50.6367 50.6135
|
| 50 |
+
S 30.5594 50.5809 50.4980
|
| 51 |
+
S 30.4115 50.5887 50.4798
|
| 52 |
+
S 30.3078 50.6855 50.4702
|
| 53 |
+
S 30.1403 50.7669 50.4683
|
| 54 |
+
S 30.1069 50.7450 50.4705
|
| 55 |
+
S 30.1848 50.6800 50.5370
|
| 56 |
+
S 30.2592 50.6364 50.5708
|
| 57 |
+
S 30.2888 50.6565 50.6019
|
| 58 |
+
S 30.1808 50.5864 50.4549
|
| 59 |
+
S 29.9818 50.5563 50.4437
|
| 60 |
+
S 29.8191 50.5163 50.4287
|
| 61 |
+
S 29.8152 50.5176 50.4628
|
| 62 |
+
S 29.8804 50.5663 50.5300
|
| 63 |
+
S 29.8917 50.5343 50.5440
|
| 64 |
+
S 29.7544 50.5262 50.4815
|
| 65 |
+
S 29.6228 50.5122 50.2922
|
| 66 |
+
S 29.5131 50.5945 50.2325
|
| 67 |
+
S 29.3839 50.7241 50.3355
|
| 68 |
+
S 29.2370 50.7649 50.4442
|
| 69 |
+
S 29.1106 50.7266 50.4955
|
| 70 |
+
S 29.0303 50.6764 50.5897
|
| 71 |
+
S 29.1187 50.6778 50.6199
|
| 72 |
+
S 29.1705 50.7279 50.6704
|
| 73 |
+
S 29.2320 50.6787 50.7143
|
| 74 |
+
S 29.3286 50.4998 50.6804
|
| 75 |
+
S 29.3322 50.4295 50.5501
|
| 76 |
+
S 29.2316 50.4350 50.4200
|
| 77 |
+
S 29.1375 50.4165 50.3686
|
| 78 |
+
S 29.0469 50.3659 50.4182
|
| 79 |
+
S 29.0099 50.4427 50.4148
|
| 80 |
+
S 28.9981 50.4739 50.3927
|
| 81 |
+
S 28.9750 50.4474 50.3635
|
| 82 |
+
S 28.9722 50.4266 50.3800
|
| 83 |
+
S 29.0102 50.4766 50.4049
|
| 84 |
+
S 28.9695 50.5256 50.3307
|
| 85 |
+
S 28.9027 50.5352 50.2678
|
| 86 |
+
S 28.7176 50.5291 50.2691
|
| 87 |
+
S 28.5714 50.4618 50.3267
|
| 88 |
+
S 28.4624 50.3681 50.3535
|
| 89 |
+
S 28.2494 50.2750 50.3371
|
| 90 |
+
S 28.2043 50.2160 50.3167
|
| 91 |
+
S 28.2314 50.2050 50.2750
|
| 92 |
+
S 28.2495 50.2330 50.3099
|
| 93 |
+
S 28.3139 50.2059 50.4138
|
| 94 |
+
S 28.2679 50.1829 50.5173
|
| 95 |
+
S 28.2650 50.1566 50.5560
|
| 96 |
+
S 28.3037 50.1405 50.5247
|
| 97 |
+
S 28.2541 50.1884 50.5203
|
| 98 |
+
S 28.1842 50.1806 50.4418
|
| 99 |
+
S 28.1822 50.1083 50.4498
|
| 100 |
+
S 28.2172 50.0330 50.4106
|
| 101 |
+
S 28.1238 50.0764 50.4196
|
| 102 |
+
S 28.0364 50.2414 50.4444
|
| 103 |
+
S 27.9666 50.3677 50.4868
|
| 104 |
+
S 27.9491 50.5227 50.4451
|
| 105 |
+
S 27.8563 50.7425 50.4806
|
| 106 |
+
S 27.7351 50.8775 50.5380
|
| 107 |
+
S 27.6363 50.9956 50.6387
|
2xbv_ligand_native_386/MCpath39.xyz
ADDED
|
@@ -0,0 +1,255 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
253
|
| 2 |
+
253
|
| 3 |
+
S 31.5512 50.7844 50.6371
|
| 4 |
+
S 31.4911 50.7691 50.5775
|
| 5 |
+
S 31.5036 50.7273 50.5365
|
| 6 |
+
S 31.5541 50.6794 50.5004
|
| 7 |
+
S 31.6035 50.6229 50.5094
|
| 8 |
+
S 31.6838 50.5747 50.5005
|
| 9 |
+
S 31.7243 50.5362 50.5311
|
| 10 |
+
S 31.6979 50.5387 50.5211
|
| 11 |
+
S 31.7456 50.6218 50.5765
|
| 12 |
+
S 31.7583 50.6530 50.6305
|
| 13 |
+
S 31.6193 50.6757 50.7005
|
| 14 |
+
S 31.4885 50.6344 50.6364
|
| 15 |
+
S 31.4975 50.5418 50.6165
|
| 16 |
+
S 31.5285 50.4622 50.5867
|
| 17 |
+
S 31.5641 50.4095 50.4588
|
| 18 |
+
S 31.5550 50.3087 50.4314
|
| 19 |
+
S 31.5936 50.2667 50.5459
|
| 20 |
+
S 31.5653 50.2897 50.5844
|
| 21 |
+
S 31.4446 50.3398 50.5664
|
| 22 |
+
S 31.4115 50.3059 50.5894
|
| 23 |
+
S 31.3998 50.2873 50.6197
|
| 24 |
+
S 31.3945 50.2252 50.6127
|
| 25 |
+
S 31.4287 50.1494 50.6351
|
| 26 |
+
S 31.4672 50.2446 50.5986
|
| 27 |
+
S 31.5018 50.3896 50.6385
|
| 28 |
+
S 31.4736 50.5086 50.5601
|
| 29 |
+
S 31.3612 50.5685 50.5540
|
| 30 |
+
S 31.3535 50.5788 50.5479
|
| 31 |
+
S 31.3591 50.5558 50.5030
|
| 32 |
+
S 31.3562 50.5863 50.5986
|
| 33 |
+
S 31.3141 50.5698 50.6119
|
| 34 |
+
S 31.3124 50.5446 50.6083
|
| 35 |
+
S 31.3348 50.5646 50.5921
|
| 36 |
+
S 31.3721 50.5013 50.4981
|
| 37 |
+
S 31.4156 50.4349 50.4662
|
| 38 |
+
S 31.4370 50.4682 50.5390
|
| 39 |
+
S 31.4492 50.5169 50.5262
|
| 40 |
+
S 31.5280 50.5095 50.5303
|
| 41 |
+
S 31.6276 50.5235 50.4573
|
| 42 |
+
S 31.5245 50.5653 50.4588
|
| 43 |
+
S 31.4011 50.5075 50.5161
|
| 44 |
+
S 31.3850 50.4932 50.5339
|
| 45 |
+
S 31.4498 50.4863 50.4505
|
| 46 |
+
S 31.5139 50.5570 50.4721
|
| 47 |
+
S 31.5939 50.4980 50.4801
|
| 48 |
+
S 31.6120 50.4336 50.4877
|
| 49 |
+
S 31.6116 50.4268 50.4864
|
| 50 |
+
S 31.5636 50.3977 50.5322
|
| 51 |
+
S 31.5264 50.3361 50.5633
|
| 52 |
+
S 31.5581 50.3160 50.5791
|
| 53 |
+
S 31.5425 50.3210 50.6416
|
| 54 |
+
S 31.5501 50.2725 50.5216
|
| 55 |
+
S 31.5284 50.3186 50.4069
|
| 56 |
+
S 31.3716 50.4169 50.3357
|
| 57 |
+
S 31.2967 50.4105 50.3188
|
| 58 |
+
S 31.3782 50.3795 50.4177
|
| 59 |
+
S 31.3995 50.3825 50.5493
|
| 60 |
+
S 31.4083 50.5066 50.6384
|
| 61 |
+
S 31.4113 50.5415 50.6683
|
| 62 |
+
S 31.4151 50.5046 50.6229
|
| 63 |
+
S 31.4889 50.4473 50.6072
|
| 64 |
+
S 31.4451 50.4944 50.6392
|
| 65 |
+
S 31.3393 50.5665 50.6476
|
| 66 |
+
S 31.3324 50.5487 50.5190
|
| 67 |
+
S 31.3673 50.5393 50.4879
|
| 68 |
+
S 31.3733 50.5333 50.3719
|
| 69 |
+
S 31.2887 50.5580 50.2644
|
| 70 |
+
S 31.2489 50.7562 50.3775
|
| 71 |
+
S 31.3475 50.7948 50.5818
|
| 72 |
+
S 31.4464 50.7364 50.6479
|
| 73 |
+
S 31.4200 50.7087 50.6589
|
| 74 |
+
S 31.3769 50.6749 50.6036
|
| 75 |
+
S 31.3750 50.6609 50.5520
|
| 76 |
+
S 31.4999 50.6887 50.4808
|
| 77 |
+
S 31.5647 50.6409 50.4159
|
| 78 |
+
S 31.6092 50.5527 50.4138
|
| 79 |
+
S 31.6085 50.5228 50.4399
|
| 80 |
+
S 31.5451 50.4555 50.4917
|
| 81 |
+
S 31.5923 50.4479 50.5551
|
| 82 |
+
S 31.6131 50.4867 50.5485
|
| 83 |
+
S 31.6071 50.4913 50.4934
|
| 84 |
+
S 31.5879 50.4678 50.4043
|
| 85 |
+
S 31.5920 50.4254 50.4229
|
| 86 |
+
S 31.6578 50.4833 50.3651
|
| 87 |
+
S 31.6142 50.5035 50.2703
|
| 88 |
+
S 31.5949 50.3582 50.2482
|
| 89 |
+
S 31.6627 50.2263 50.3020
|
| 90 |
+
S 31.6717 50.1688 50.3945
|
| 91 |
+
S 31.5880 50.1957 50.4845
|
| 92 |
+
S 31.5738 50.1187 50.5230
|
| 93 |
+
S 31.5361 50.1265 50.5040
|
| 94 |
+
S 31.5004 50.2712 50.3880
|
| 95 |
+
S 31.5000 50.3004 50.2941
|
| 96 |
+
S 31.5976 50.3629 50.2999
|
| 97 |
+
S 31.6990 50.3900 50.3264
|
| 98 |
+
S 31.6781 50.3353 50.3413
|
| 99 |
+
S 31.6956 50.3533 50.3698
|
| 100 |
+
S 31.7310 50.3517 50.3925
|
| 101 |
+
S 31.7225 50.3786 50.4406
|
| 102 |
+
S 31.6631 50.3928 50.4703
|
| 103 |
+
S 31.5571 50.3512 50.4405
|
| 104 |
+
S 31.5345 50.2475 50.3239
|
| 105 |
+
S 31.4521 50.2338 50.2683
|
| 106 |
+
S 31.4302 50.3513 50.2311
|
| 107 |
+
S 31.3656 50.4750 50.2452
|
| 108 |
+
S 31.3228 50.5585 50.2202
|
| 109 |
+
S 31.3359 50.6089 50.2516
|
| 110 |
+
S 31.4707 50.6275 50.2648
|
| 111 |
+
S 31.5510 50.6191 50.2349
|
| 112 |
+
S 31.4834 50.6592 50.2921
|
| 113 |
+
S 31.3928 50.7084 50.3152
|
| 114 |
+
S 31.4200 50.7667 50.3414
|
| 115 |
+
S 31.4604 50.8065 50.4065
|
| 116 |
+
S 31.5076 50.8098 50.4786
|
| 117 |
+
S 31.5880 50.6976 50.5706
|
| 118 |
+
S 31.5960 50.5651 50.5774
|
| 119 |
+
S 31.5498 50.5138 50.5735
|
| 120 |
+
S 31.5162 50.5219 50.5203
|
| 121 |
+
S 31.4075 50.5173 50.5306
|
| 122 |
+
S 31.2827 50.6324 50.5223
|
| 123 |
+
S 31.1127 50.6594 50.4844
|
| 124 |
+
S 30.5934 50.7533 50.3364
|
| 125 |
+
S 29.9289 50.8349 50.1286
|
| 126 |
+
S 29.4475 50.8134 49.9971
|
| 127 |
+
S 29.1355 50.8171 49.9497
|
| 128 |
+
S 29.1055 50.8027 49.9316
|
| 129 |
+
S 29.2214 50.7132 49.9298
|
| 130 |
+
S 29.2988 50.5527 49.9762
|
| 131 |
+
S 29.2175 50.3387 50.1030
|
| 132 |
+
S 29.2511 50.1861 50.2373
|
| 133 |
+
S 29.3083 50.0158 50.3690
|
| 134 |
+
S 29.2039 49.9984 50.4788
|
| 135 |
+
S 29.0962 50.0818 50.6011
|
| 136 |
+
S 29.1098 50.1605 50.6953
|
| 137 |
+
S 29.1771 50.1556 50.7117
|
| 138 |
+
S 29.2383 50.0778 50.6551
|
| 139 |
+
S 29.3080 49.9781 50.5879
|
| 140 |
+
S 29.3013 49.8904 50.5554
|
| 141 |
+
S 29.2271 49.7371 50.5034
|
| 142 |
+
S 29.2166 49.7277 50.4454
|
| 143 |
+
S 29.2537 49.7743 50.5094
|
| 144 |
+
S 29.3097 49.6792 50.5205
|
| 145 |
+
S 29.2796 49.5062 50.5013
|
| 146 |
+
S 29.2338 49.3144 50.4178
|
| 147 |
+
S 29.1978 49.2331 50.3161
|
| 148 |
+
S 29.1412 49.1933 50.3053
|
| 149 |
+
S 29.0894 49.2438 50.3459
|
| 150 |
+
S 29.1083 49.4232 50.3777
|
| 151 |
+
S 29.1255 49.5022 50.3483
|
| 152 |
+
S 29.0731 49.5429 50.3370
|
| 153 |
+
S 29.0834 49.5095 50.3263
|
| 154 |
+
S 29.1028 49.5654 50.2416
|
| 155 |
+
S 29.1006 49.6708 50.1708
|
| 156 |
+
S 29.0315 49.7813 50.2843
|
| 157 |
+
S 28.8929 49.8074 50.4245
|
| 158 |
+
S 28.7756 49.8245 50.4966
|
| 159 |
+
S 28.6447 49.8641 50.5502
|
| 160 |
+
S 28.4962 49.8838 50.5339
|
| 161 |
+
S 28.3254 49.8329 50.4647
|
| 162 |
+
S 28.2241 49.7787 50.4083
|
| 163 |
+
S 28.1692 49.8507 50.3126
|
| 164 |
+
S 28.1925 49.8939 50.3718
|
| 165 |
+
S 28.2703 49.9926 50.4210
|
| 166 |
+
S 28.3971 50.1133 50.5067
|
| 167 |
+
S 28.5332 50.3044 50.5396
|
| 168 |
+
S 28.5349 50.4706 50.5463
|
| 169 |
+
S 28.4865 50.6324 50.6262
|
| 170 |
+
S 28.3276 50.7617 50.7357
|
| 171 |
+
S 28.3166 50.8631 50.7045
|
| 172 |
+
S 28.2849 50.9117 50.6058
|
| 173 |
+
S 28.3673 51.0196 50.4421
|
| 174 |
+
S 28.4631 51.2009 50.3101
|
| 175 |
+
S 28.5093 51.3524 50.2030
|
| 176 |
+
S 28.6017 51.5460 50.1684
|
| 177 |
+
S 28.7404 51.6325 50.1922
|
| 178 |
+
S 28.8641 51.7753 50.2450
|
| 179 |
+
S 28.9051 51.9934 50.2440
|
| 180 |
+
S 28.8851 52.1269 50.2530
|
| 181 |
+
S 28.9323 52.0895 50.2787
|
| 182 |
+
S 29.0796 52.0594 50.2554
|
| 183 |
+
S 29.1285 51.9513 50.2471
|
| 184 |
+
S 29.2325 51.8847 50.3366
|
| 185 |
+
S 29.2804 51.8817 50.4030
|
| 186 |
+
S 29.3109 51.9458 50.5056
|
| 187 |
+
S 29.3682 52.0503 50.5142
|
| 188 |
+
S 29.4456 52.2031 50.4858
|
| 189 |
+
S 29.5445 52.4085 50.5497
|
| 190 |
+
S 29.6800 52.5931 50.5594
|
| 191 |
+
S 29.7937 52.6645 50.5154
|
| 192 |
+
S 29.8682 52.7200 50.5099
|
| 193 |
+
S 29.9543 52.8112 50.5003
|
| 194 |
+
S 30.0045 52.8463 50.5359
|
| 195 |
+
S 30.0318 52.8684 50.4793
|
| 196 |
+
S 30.0801 52.9514 50.3785
|
| 197 |
+
S 30.0748 52.8997 50.2059
|
| 198 |
+
S 30.0700 52.8145 49.9994
|
| 199 |
+
S 30.0558 52.7018 49.9684
|
| 200 |
+
S 30.0498 52.7848 49.8881
|
| 201 |
+
S 29.9778 52.8691 49.7583
|
| 202 |
+
S 29.8980 52.9118 49.6904
|
| 203 |
+
S 29.8722 52.9849 49.6098
|
| 204 |
+
S 29.8563 53.0563 49.5646
|
| 205 |
+
S 29.8583 53.0294 49.5045
|
| 206 |
+
S 29.9089 52.9807 49.4179
|
| 207 |
+
S 29.8982 52.9622 49.3851
|
| 208 |
+
S 29.8470 53.0141 49.4208
|
| 209 |
+
S 29.8109 53.1326 49.3676
|
| 210 |
+
S 29.7403 53.2093 49.2954
|
| 211 |
+
S 29.6881 53.3155 49.2563
|
| 212 |
+
S 29.6138 53.3972 49.1885
|
| 213 |
+
S 29.4921 53.3983 49.1340
|
| 214 |
+
S 29.5089 53.3621 49.1488
|
| 215 |
+
S 29.5681 53.2861 49.1354
|
| 216 |
+
S 29.5269 53.2769 49.1879
|
| 217 |
+
S 29.4249 53.3620 49.2213
|
| 218 |
+
S 29.3564 53.3574 49.2280
|
| 219 |
+
S 29.3731 53.3206 49.3309
|
| 220 |
+
S 29.4361 53.3672 49.3871
|
| 221 |
+
S 29.4398 53.4088 49.3763
|
| 222 |
+
S 29.3759 53.4716 49.3507
|
| 223 |
+
S 29.3895 53.5527 49.2922
|
| 224 |
+
S 29.3075 53.6931 49.2173
|
| 225 |
+
S 29.3382 53.7569 49.1146
|
| 226 |
+
S 29.4496 53.7892 49.1074
|
| 227 |
+
S 29.4904 53.8419 49.0122
|
| 228 |
+
S 29.5842 53.8858 48.9060
|
| 229 |
+
S 29.6315 53.8458 48.8303
|
| 230 |
+
S 29.7260 53.8022 48.6944
|
| 231 |
+
S 29.8497 53.6877 48.5342
|
| 232 |
+
S 29.9027 53.5982 48.4059
|
| 233 |
+
S 29.8464 53.4824 48.2363
|
| 234 |
+
S 29.8176 53.4104 48.0219
|
| 235 |
+
S 29.8629 53.4103 47.8706
|
| 236 |
+
S 29.8806 53.3542 47.7973
|
| 237 |
+
S 29.9023 53.2836 47.6191
|
| 238 |
+
S 29.7286 53.2147 47.4731
|
| 239 |
+
S 29.5553 53.2068 47.3472
|
| 240 |
+
S 29.4327 53.2594 47.2636
|
| 241 |
+
S 29.3370 53.3459 47.2605
|
| 242 |
+
S 29.2056 53.4341 47.1604
|
| 243 |
+
S 29.0346 53.4729 47.1608
|
| 244 |
+
S 28.9346 53.4946 47.1428
|
| 245 |
+
S 28.8157 53.4566 47.0793
|
| 246 |
+
S 28.6390 53.4347 47.0128
|
| 247 |
+
S 28.3923 53.4173 46.9881
|
| 248 |
+
S 28.2689 53.3768 47.0007
|
| 249 |
+
S 28.2977 53.3832 47.0138
|
| 250 |
+
S 28.2893 53.4485 47.0303
|
| 251 |
+
S 28.3542 53.4525 47.0333
|
| 252 |
+
S 28.3251 53.3870 46.9697
|
| 253 |
+
S 28.2915 53.2518 46.9267
|
| 254 |
+
S 28.2865 53.1566 46.8640
|
| 255 |
+
S 28.2810 53.1156 46.8580
|
2xbv_ligand_native_386/MCpath4.xyz
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
105
|
| 2 |
+
105
|
| 3 |
+
S 31.4719 50.5996 50.6113
|
| 4 |
+
S 31.4772 50.5496 50.6424
|
| 5 |
+
S 31.5429 50.5846 50.6570
|
| 6 |
+
S 31.5310 50.5996 50.7148
|
| 7 |
+
S 31.4835 50.6270 50.7524
|
| 8 |
+
S 31.4575 50.6687 50.6692
|
| 9 |
+
S 31.4307 50.6941 50.6399
|
| 10 |
+
S 31.3828 50.6586 50.6778
|
| 11 |
+
S 31.3653 50.6340 50.6771
|
| 12 |
+
S 31.3768 50.6291 50.7443
|
| 13 |
+
S 31.4213 50.6042 50.6597
|
| 14 |
+
S 31.4461 50.5980 50.6283
|
| 15 |
+
S 31.5478 50.6483 50.6084
|
| 16 |
+
S 31.6922 50.6273 50.6126
|
| 17 |
+
S 31.7870 50.5765 50.6696
|
| 18 |
+
S 31.7935 50.4804 50.7367
|
| 19 |
+
S 31.7119 50.3925 50.6955
|
| 20 |
+
S 31.6214 50.3456 50.6525
|
| 21 |
+
S 31.5401 50.2948 50.6196
|
| 22 |
+
S 31.5006 50.3137 50.5826
|
| 23 |
+
S 31.5144 50.3371 50.5322
|
| 24 |
+
S 31.6282 50.3342 50.5458
|
| 25 |
+
S 31.6568 50.3510 50.5555
|
| 26 |
+
S 31.5601 50.4420 50.5684
|
| 27 |
+
S 31.5057 50.4787 50.5412
|
| 28 |
+
S 31.5674 50.5285 50.4924
|
| 29 |
+
S 31.5442 50.5993 50.5191
|
| 30 |
+
S 31.4761 50.6540 50.5049
|
| 31 |
+
S 31.4228 50.7224 50.5232
|
| 32 |
+
S 31.3614 50.6173 50.5284
|
| 33 |
+
S 31.3469 50.4344 50.4019
|
| 34 |
+
S 31.3545 50.2641 50.2958
|
| 35 |
+
S 31.4403 50.2248 50.2297
|
| 36 |
+
S 31.5029 50.2998 50.1945
|
| 37 |
+
S 31.4860 50.5015 50.1931
|
| 38 |
+
S 31.4781 50.5213 50.2125
|
| 39 |
+
S 31.5365 50.5418 50.3182
|
| 40 |
+
S 31.6416 50.5417 50.4724
|
| 41 |
+
S 31.6957 50.4705 50.5014
|
| 42 |
+
S 31.6854 50.3763 50.4821
|
| 43 |
+
S 31.6435 50.3702 50.4742
|
| 44 |
+
S 31.6331 50.3876 50.4401
|
| 45 |
+
S 31.6420 50.3447 50.4561
|
| 46 |
+
S 31.6785 50.3515 50.4046
|
| 47 |
+
S 31.6714 50.5055 50.3206
|
| 48 |
+
S 31.4810 50.5015 50.2355
|
| 49 |
+
S 31.4464 50.4512 50.2714
|
| 50 |
+
S 31.4850 50.4300 50.3494
|
| 51 |
+
S 31.5461 50.3802 50.4352
|
| 52 |
+
S 31.5700 50.3894 50.4165
|
| 53 |
+
S 31.5865 50.3451 50.3174
|
| 54 |
+
S 31.6362 50.3572 50.3617
|
| 55 |
+
S 31.7182 50.4716 50.4643
|
| 56 |
+
S 31.7240 50.4535 50.6049
|
| 57 |
+
S 31.6045 50.4445 50.6619
|
| 58 |
+
S 31.5102 50.3897 50.6120
|
| 59 |
+
S 31.4898 50.4481 50.5789
|
| 60 |
+
S 31.5362 50.5399 50.5926
|
| 61 |
+
S 31.6046 50.5229 50.5006
|
| 62 |
+
S 31.6009 50.4065 50.4702
|
| 63 |
+
S 31.4901 50.3718 50.4621
|
| 64 |
+
S 31.3811 50.3559 50.4998
|
| 65 |
+
S 31.3431 50.3736 50.5121
|
| 66 |
+
S 31.3211 50.4713 50.5485
|
| 67 |
+
S 31.3100 50.6329 50.6588
|
| 68 |
+
S 31.2623 50.7125 50.6217
|
| 69 |
+
S 31.2071 50.7708 50.4023
|
| 70 |
+
S 30.9356 50.8008 50.2833
|
| 71 |
+
S 30.6039 50.8408 50.1869
|
| 72 |
+
S 30.1538 50.9715 50.1712
|
| 73 |
+
S 29.8186 51.0982 50.2421
|
| 74 |
+
S 29.6724 51.1847 50.3566
|
| 75 |
+
S 29.4837 51.2312 50.3683
|
| 76 |
+
S 29.4329 51.2768 50.3955
|
| 77 |
+
S 29.4570 51.3389 50.5073
|
| 78 |
+
S 29.5422 51.3103 50.5315
|
| 79 |
+
S 29.6821 51.2637 50.3921
|
| 80 |
+
S 29.7936 51.2830 50.2926
|
| 81 |
+
S 29.8452 51.3626 50.2720
|
| 82 |
+
S 29.7972 51.4270 50.3338
|
| 83 |
+
S 29.7402 51.4998 50.3915
|
| 84 |
+
S 29.6545 51.5558 50.4654
|
| 85 |
+
S 29.5403 51.5134 50.4983
|
| 86 |
+
S 29.4974 51.3966 50.5269
|
| 87 |
+
S 29.4280 51.3076 50.5059
|
| 88 |
+
S 29.3852 51.3023 50.4515
|
| 89 |
+
S 29.2945 51.4027 50.4585
|
| 90 |
+
S 29.2355 51.5176 50.4210
|
| 91 |
+
S 29.2184 51.5426 50.3684
|
| 92 |
+
S 29.2623 51.5265 50.4211
|
| 93 |
+
S 29.2781 51.5446 50.4186
|
| 94 |
+
S 29.2833 51.6233 50.4250
|
| 95 |
+
S 29.2523 51.5823 50.3806
|
| 96 |
+
S 29.1597 51.5378 50.3476
|
| 97 |
+
S 29.1015 51.4865 50.2688
|
| 98 |
+
S 29.0700 51.4115 50.3020
|
| 99 |
+
S 29.0444 51.3231 50.3002
|
| 100 |
+
S 28.9677 51.3185 50.3327
|
| 101 |
+
S 28.8716 51.3924 50.2760
|
| 102 |
+
S 28.8108 51.4707 50.1886
|
| 103 |
+
S 28.7351 51.5774 50.1243
|
| 104 |
+
S 28.5803 51.6543 50.1124
|
| 105 |
+
S 28.4641 51.6958 50.0849
|
| 106 |
+
S 28.3882 51.7489 50.1547
|
| 107 |
+
S 28.2683 51.8519 50.1908
|
2xbv_ligand_native_386/MCpath40.xyz
ADDED
|
@@ -0,0 +1,229 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
227
|
| 2 |
+
227
|
| 3 |
+
S 31.5291 50.7172 50.5411
|
| 4 |
+
S 31.4984 50.6504 50.4627
|
| 5 |
+
S 31.4594 50.5456 50.4975
|
| 6 |
+
S 31.4831 50.3920 50.5760
|
| 7 |
+
S 31.4456 50.3480 50.6455
|
| 8 |
+
S 31.3460 50.2988 50.6167
|
| 9 |
+
S 31.3992 50.3196 50.5373
|
| 10 |
+
S 31.4240 50.3703 50.4740
|
| 11 |
+
S 31.4375 50.4835 50.4194
|
| 12 |
+
S 31.4777 50.5338 50.3742
|
| 13 |
+
S 31.4613 50.4931 50.4309
|
| 14 |
+
S 31.4830 50.5069 50.4744
|
| 15 |
+
S 31.5215 50.4852 50.5860
|
| 16 |
+
S 31.5284 50.4224 50.6264
|
| 17 |
+
S 31.5253 50.3321 50.6210
|
| 18 |
+
S 31.5460 50.2767 50.6597
|
| 19 |
+
S 31.5566 50.3406 50.6630
|
| 20 |
+
S 31.4587 50.3648 50.6590
|
| 21 |
+
S 31.4195 50.4225 50.6898
|
| 22 |
+
S 31.4225 50.4625 50.7164
|
| 23 |
+
S 31.4997 50.4976 50.6988
|
| 24 |
+
S 31.5341 50.5053 50.6530
|
| 25 |
+
S 31.4660 50.5077 50.6744
|
| 26 |
+
S 31.3952 50.5323 50.6510
|
| 27 |
+
S 31.3546 50.6644 50.5982
|
| 28 |
+
S 31.4393 50.7273 50.5308
|
| 29 |
+
S 31.4744 50.6707 50.5515
|
| 30 |
+
S 31.4444 50.5430 50.6068
|
| 31 |
+
S 31.4695 50.5343 50.5876
|
| 32 |
+
S 31.5243 50.5222 50.5254
|
| 33 |
+
S 31.4744 50.4344 50.4597
|
| 34 |
+
S 31.3111 50.4572 50.4717
|
| 35 |
+
S 31.2597 50.5042 50.5490
|
| 36 |
+
S 31.3696 50.4589 50.6123
|
| 37 |
+
S 31.4543 50.4288 50.6081
|
| 38 |
+
S 31.4237 50.2659 50.6127
|
| 39 |
+
S 31.4658 50.1939 50.6097
|
| 40 |
+
S 31.4808 50.1772 50.4924
|
| 41 |
+
S 31.4695 50.1398 50.4826
|
| 42 |
+
S 31.4729 50.2256 50.5439
|
| 43 |
+
S 31.4950 50.2804 50.5777
|
| 44 |
+
S 31.4861 50.3445 50.6056
|
| 45 |
+
S 31.4791 50.3603 50.5646
|
| 46 |
+
S 31.5087 50.4332 50.4144
|
| 47 |
+
S 31.5129 50.4226 50.3347
|
| 48 |
+
S 31.4831 50.4705 50.3518
|
| 49 |
+
S 31.5067 50.4795 50.3907
|
| 50 |
+
S 31.5563 50.4982 50.3712
|
| 51 |
+
S 31.6178 50.4469 50.3611
|
| 52 |
+
S 31.6475 50.4428 50.4033
|
| 53 |
+
S 31.6176 50.4390 50.4373
|
| 54 |
+
S 31.5702 50.4278 50.4702
|
| 55 |
+
S 31.5781 50.4840 50.4426
|
| 56 |
+
S 31.5621 50.4710 50.3788
|
| 57 |
+
S 31.6085 50.4586 50.2877
|
| 58 |
+
S 31.6623 50.3725 50.2635
|
| 59 |
+
S 31.6570 50.3331 50.3081
|
| 60 |
+
S 31.6394 50.3593 50.3355
|
| 61 |
+
S 31.5676 50.3379 50.4164
|
| 62 |
+
S 31.5596 50.4178 50.5921
|
| 63 |
+
S 31.5092 50.5326 50.7699
|
| 64 |
+
S 31.5319 50.5723 50.8409
|
| 65 |
+
S 31.6162 50.5728 50.8276
|
| 66 |
+
S 31.6685 50.5284 50.7412
|
| 67 |
+
S 31.7184 50.4458 50.6252
|
| 68 |
+
S 31.7200 50.4257 50.5457
|
| 69 |
+
S 31.5917 50.3670 50.5273
|
| 70 |
+
S 31.4199 50.3232 50.5553
|
| 71 |
+
S 31.3233 50.3003 50.5226
|
| 72 |
+
S 31.2825 50.3962 50.4534
|
| 73 |
+
S 31.2539 50.4980 50.2925
|
| 74 |
+
S 31.2527 50.5523 50.3187
|
| 75 |
+
S 31.2654 50.5878 50.3909
|
| 76 |
+
S 31.3048 50.6262 50.4720
|
| 77 |
+
S 31.2805 50.5706 50.5176
|
| 78 |
+
S 31.3368 50.5315 50.5129
|
| 79 |
+
S 31.3236 50.5027 50.4541
|
| 80 |
+
S 31.2823 50.5585 50.4972
|
| 81 |
+
S 31.2938 50.4835 50.5426
|
| 82 |
+
S 31.4220 50.3597 50.4884
|
| 83 |
+
S 31.4395 50.2571 50.4535
|
| 84 |
+
S 31.4720 50.2022 50.4132
|
| 85 |
+
S 31.4840 50.2537 50.4051
|
| 86 |
+
S 31.4443 50.2982 50.4398
|
| 87 |
+
S 31.4343 50.3979 50.5213
|
| 88 |
+
S 31.4620 50.5045 50.5459
|
| 89 |
+
S 31.4578 50.4226 50.5994
|
| 90 |
+
S 31.4927 50.4041 50.7117
|
| 91 |
+
S 31.4570 50.4292 50.8096
|
| 92 |
+
S 31.4123 50.5008 50.8130
|
| 93 |
+
S 31.3251 50.5826 50.6777
|
| 94 |
+
S 31.2738 50.5281 50.6345
|
| 95 |
+
S 31.2582 50.4423 50.5975
|
| 96 |
+
S 31.2581 50.4478 50.6023
|
| 97 |
+
S 31.2701 50.3802 50.6498
|
| 98 |
+
S 31.2518 50.3820 50.6721
|
| 99 |
+
S 31.3253 50.4128 50.5947
|
| 100 |
+
S 31.4818 50.4615 50.5308
|
| 101 |
+
S 31.6481 50.5420 50.5338
|
| 102 |
+
S 31.7538 50.6272 50.4788
|
| 103 |
+
S 31.7913 50.6676 50.5327
|
| 104 |
+
S 31.7972 50.6373 50.4942
|
| 105 |
+
S 31.6688 50.6388 50.4198
|
| 106 |
+
S 31.5338 50.7195 50.4258
|
| 107 |
+
S 31.4678 50.7309 50.4954
|
| 108 |
+
S 31.4131 50.7055 50.5696
|
| 109 |
+
S 31.4065 50.6147 50.5136
|
| 110 |
+
S 31.4662 50.5992 50.5075
|
| 111 |
+
S 31.5394 50.5525 50.4048
|
| 112 |
+
S 31.4553 50.5350 50.2954
|
| 113 |
+
S 31.4519 50.4443 50.3231
|
| 114 |
+
S 31.4882 50.4459 50.3236
|
| 115 |
+
S 31.4915 50.5387 50.3733
|
| 116 |
+
S 31.4684 50.6133 50.3832
|
| 117 |
+
S 31.4729 50.6171 50.4052
|
| 118 |
+
S 31.5179 50.5778 50.4198
|
| 119 |
+
S 31.5732 50.5203 50.3730
|
| 120 |
+
S 31.6162 50.5216 50.3951
|
| 121 |
+
S 31.5999 50.4877 50.3331
|
| 122 |
+
S 31.4573 50.4355 50.2459
|
| 123 |
+
S 31.3401 50.3827 50.2859
|
| 124 |
+
S 31.3184 50.3836 50.3315
|
| 125 |
+
S 31.3460 50.4246 50.3313
|
| 126 |
+
S 31.3520 50.4816 50.3737
|
| 127 |
+
S 31.3817 50.6365 50.4207
|
| 128 |
+
S 31.3102 50.6682 50.5468
|
| 129 |
+
S 31.2829 50.6003 50.4997
|
| 130 |
+
S 31.3105 50.5442 50.4993
|
| 131 |
+
S 31.3122 50.5322 50.5189
|
| 132 |
+
S 31.4014 50.5256 50.6105
|
| 133 |
+
S 31.5365 50.5406 50.5894
|
| 134 |
+
S 31.5308 50.5453 50.5257
|
| 135 |
+
S 31.4703 50.4636 50.5306
|
| 136 |
+
S 31.3907 50.4344 50.5765
|
| 137 |
+
S 31.3658 50.4776 50.5485
|
| 138 |
+
S 31.4285 50.5747 50.5455
|
| 139 |
+
S 31.5477 50.5896 50.6065
|
| 140 |
+
S 31.6516 50.5277 50.6374
|
| 141 |
+
S 31.6747 50.4604 50.5636
|
| 142 |
+
S 31.6726 50.3893 50.5965
|
| 143 |
+
S 31.6207 50.3673 50.7149
|
| 144 |
+
S 31.6256 50.3142 50.8229
|
| 145 |
+
S 31.5359 50.3596 50.7662
|
| 146 |
+
S 31.5255 50.4260 50.6978
|
| 147 |
+
S 31.5594 50.4354 50.6633
|
| 148 |
+
S 31.4828 50.4712 50.5994
|
| 149 |
+
S 31.4294 50.4179 50.5651
|
| 150 |
+
S 31.4290 50.3922 50.4744
|
| 151 |
+
S 31.5521 50.4446 50.4401
|
| 152 |
+
S 31.7078 50.3858 50.4371
|
| 153 |
+
S 31.7647 50.3358 50.4652
|
| 154 |
+
S 31.6718 50.2989 50.5014
|
| 155 |
+
S 31.7126 50.2859 50.5491
|
| 156 |
+
S 31.7868 50.3449 50.6117
|
| 157 |
+
S 31.7111 50.3646 50.6487
|
| 158 |
+
S 31.6330 50.2940 50.6461
|
| 159 |
+
S 31.5049 50.2969 50.6165
|
| 160 |
+
S 31.4297 50.4806 50.5318
|
| 161 |
+
S 31.3567 50.6632 50.4308
|
| 162 |
+
S 31.2751 50.7577 50.4711
|
| 163 |
+
S 31.3155 50.8496 50.4553
|
| 164 |
+
S 31.4293 50.8917 50.5121
|
| 165 |
+
S 31.4166 50.8545 50.5469
|
| 166 |
+
S 31.4829 50.8739 50.4746
|
| 167 |
+
S 31.5719 50.7868 50.4582
|
| 168 |
+
S 31.5905 50.8054 50.4899
|
| 169 |
+
S 31.5795 50.8007 50.4901
|
| 170 |
+
S 31.5556 50.7725 50.4740
|
| 171 |
+
S 31.5111 50.7509 50.5211
|
| 172 |
+
S 31.4827 50.7020 50.5063
|
| 173 |
+
S 31.5656 50.7126 50.4851
|
| 174 |
+
S 31.6040 50.6456 50.5089
|
| 175 |
+
S 31.6933 50.5259 50.5024
|
| 176 |
+
S 31.6861 50.3912 50.4913
|
| 177 |
+
S 31.6833 50.4073 50.4426
|
| 178 |
+
S 31.6976 50.4100 50.3694
|
| 179 |
+
S 31.7054 50.4084 50.2703
|
| 180 |
+
S 31.6199 50.4682 50.2121
|
| 181 |
+
S 31.5101 50.6177 50.1716
|
| 182 |
+
S 31.4430 50.7568 50.2012
|
| 183 |
+
S 31.3759 50.8595 50.2302
|
| 184 |
+
S 31.2519 50.8185 50.2939
|
| 185 |
+
S 30.8275 50.7668 50.3721
|
| 186 |
+
S 29.9781 50.7553 50.2899
|
| 187 |
+
S 29.1691 50.6492 50.0714
|
| 188 |
+
S 28.7736 50.6237 49.8866
|
| 189 |
+
S 28.5721 50.5742 49.8613
|
| 190 |
+
S 28.6132 50.6949 49.8712
|
| 191 |
+
S 28.7260 50.7382 49.9016
|
| 192 |
+
S 28.7690 50.7224 50.0489
|
| 193 |
+
S 28.7722 50.5558 50.0752
|
| 194 |
+
S 28.7881 50.4130 50.1323
|
| 195 |
+
S 28.8950 50.3842 50.1750
|
| 196 |
+
S 28.9342 50.3580 50.1799
|
| 197 |
+
S 28.9324 50.3805 50.1749
|
| 198 |
+
S 28.9251 50.3883 50.2331
|
| 199 |
+
S 28.9609 50.2793 50.3458
|
| 200 |
+
S 28.9513 50.2252 50.4162
|
| 201 |
+
S 28.9638 50.1514 50.4401
|
| 202 |
+
S 29.0517 50.1590 50.5099
|
| 203 |
+
S 29.0618 50.1623 50.5663
|
| 204 |
+
S 29.0313 50.2136 50.6391
|
| 205 |
+
S 29.0153 50.2512 50.5789
|
| 206 |
+
S 28.9930 50.2422 50.5416
|
| 207 |
+
S 28.9445 50.1778 50.4053
|
| 208 |
+
S 28.8908 50.1308 50.4298
|
| 209 |
+
S 28.8079 50.1305 50.5402
|
| 210 |
+
S 28.7524 50.1582 50.4640
|
| 211 |
+
S 28.7156 50.2584 50.4935
|
| 212 |
+
S 28.6360 50.3823 50.5518
|
| 213 |
+
S 28.4984 50.4963 50.6056
|
| 214 |
+
S 28.3117 50.5699 50.5759
|
| 215 |
+
S 28.1953 50.5872 50.5959
|
| 216 |
+
S 28.1173 50.5464 50.5832
|
| 217 |
+
S 28.0532 50.4777 50.5435
|
| 218 |
+
S 28.0010 50.4756 50.5579
|
| 219 |
+
S 27.9888 50.4888 50.5341
|
| 220 |
+
S 27.9384 50.5882 50.5567
|
| 221 |
+
S 27.8666 50.6940 50.5531
|
| 222 |
+
S 27.8374 50.7268 50.5634
|
| 223 |
+
S 27.6320 50.6951 50.5845
|
| 224 |
+
S 27.4132 50.7167 50.5228
|
| 225 |
+
S 27.2298 50.6721 50.4772
|
| 226 |
+
S 27.3374 50.5440 50.5372
|
| 227 |
+
S 27.4208 50.4134 50.6288
|
| 228 |
+
S 27.3510 50.3145 50.6461
|
| 229 |
+
S 27.2439 50.3024 50.7073
|
2xbv_ligand_native_386/MCpath41.xyz
ADDED
|
@@ -0,0 +1,190 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
188
|
| 2 |
+
188
|
| 3 |
+
S 31.3919 50.5541 50.6196
|
| 4 |
+
S 31.3541 50.5433 50.5733
|
| 5 |
+
S 31.3686 50.4698 50.5532
|
| 6 |
+
S 31.4407 50.3811 50.5115
|
| 7 |
+
S 31.5215 50.3096 50.5135
|
| 8 |
+
S 31.5685 50.3271 50.5320
|
| 9 |
+
S 31.5987 50.4011 50.5875
|
| 10 |
+
S 31.6211 50.3977 50.5597
|
| 11 |
+
S 31.5767 50.4149 50.5339
|
| 12 |
+
S 31.4694 50.4488 50.4841
|
| 13 |
+
S 31.3549 50.4690 50.4411
|
| 14 |
+
S 31.2807 50.4380 50.4839
|
| 15 |
+
S 31.3202 50.5549 50.5137
|
| 16 |
+
S 31.3505 50.6694 50.5912
|
| 17 |
+
S 31.4537 50.7001 50.6746
|
| 18 |
+
S 31.5222 50.6731 50.7197
|
| 19 |
+
S 31.5537 50.5870 50.7909
|
| 20 |
+
S 31.5975 50.4887 50.8551
|
| 21 |
+
S 31.7182 50.4534 50.7897
|
| 22 |
+
S 31.8498 50.3844 50.6733
|
| 23 |
+
S 31.8605 50.3619 50.5882
|
| 24 |
+
S 31.7662 50.3327 50.5579
|
| 25 |
+
S 31.6149 50.2890 50.5530
|
| 26 |
+
S 31.5309 50.3452 50.5477
|
| 27 |
+
S 31.5322 50.4985 50.5440
|
| 28 |
+
S 31.5581 50.5449 50.5126
|
| 29 |
+
S 31.5246 50.5694 50.5481
|
| 30 |
+
S 31.4889 50.6514 50.6615
|
| 31 |
+
S 31.4990 50.6754 50.7142
|
| 32 |
+
S 31.5489 50.6397 50.6781
|
| 33 |
+
S 31.5406 50.6498 50.5949
|
| 34 |
+
S 31.5254 50.5613 50.5587
|
| 35 |
+
S 31.5590 50.4889 50.5426
|
| 36 |
+
S 31.5960 50.5442 50.5568
|
| 37 |
+
S 31.7579 50.7098 50.4910
|
| 38 |
+
S 31.7876 50.8091 50.4596
|
| 39 |
+
S 31.6998 50.8137 50.3961
|
| 40 |
+
S 31.6139 50.7211 50.3830
|
| 41 |
+
S 31.5762 50.6474 50.3539
|
| 42 |
+
S 31.5908 50.5811 50.4090
|
| 43 |
+
S 31.5659 50.5032 50.5160
|
| 44 |
+
S 31.6212 50.5007 50.5482
|
| 45 |
+
S 31.6588 50.5498 50.5234
|
| 46 |
+
S 31.6460 50.5841 50.5444
|
| 47 |
+
S 31.6696 50.5330 50.5315
|
| 48 |
+
S 31.6275 50.4000 50.5187
|
| 49 |
+
S 31.5624 50.2779 50.5000
|
| 50 |
+
S 31.4673 50.2289 50.4416
|
| 51 |
+
S 31.4385 50.2369 50.3633
|
| 52 |
+
S 31.3901 50.2117 50.3171
|
| 53 |
+
S 31.3651 50.2211 50.3187
|
| 54 |
+
S 31.3940 50.2430 50.2572
|
| 55 |
+
S 31.4610 50.3299 50.1806
|
| 56 |
+
S 31.4795 50.3993 50.2034
|
| 57 |
+
S 31.4165 50.3419 50.2458
|
| 58 |
+
S 31.3810 50.3365 50.3562
|
| 59 |
+
S 31.3924 50.3645 50.3907
|
| 60 |
+
S 31.4155 50.4023 50.4369
|
| 61 |
+
S 31.3808 50.3940 50.4378
|
| 62 |
+
S 31.3231 50.4031 50.4510
|
| 63 |
+
S 31.4798 50.4481 50.5403
|
| 64 |
+
S 31.5783 50.4699 50.6550
|
| 65 |
+
S 31.5227 50.4191 50.6080
|
| 66 |
+
S 31.3751 50.4329 50.5722
|
| 67 |
+
S 31.4169 50.4644 50.5739
|
| 68 |
+
S 31.4532 50.4857 50.5383
|
| 69 |
+
S 31.4229 50.4625 50.5065
|
| 70 |
+
S 31.3641 50.4222 50.4665
|
| 71 |
+
S 31.4782 50.5382 50.4637
|
| 72 |
+
S 31.4265 50.6434 50.5535
|
| 73 |
+
S 31.4829 50.6800 50.5517
|
| 74 |
+
S 31.5681 50.6886 50.5832
|
| 75 |
+
S 31.5855 50.5652 50.5823
|
| 76 |
+
S 31.5698 50.4921 50.4982
|
| 77 |
+
S 31.5054 50.4629 50.4326
|
| 78 |
+
S 31.4878 50.4643 50.4827
|
| 79 |
+
S 31.4222 50.5478 50.5230
|
| 80 |
+
S 31.3245 50.6435 50.5403
|
| 81 |
+
S 31.3190 50.6965 50.5042
|
| 82 |
+
S 31.3664 50.7810 50.4186
|
| 83 |
+
S 31.3587 50.8195 50.3408
|
| 84 |
+
S 31.2733 50.6862 50.2789
|
| 85 |
+
S 31.1874 50.6297 50.2182
|
| 86 |
+
S 30.7535 50.5785 50.1724
|
| 87 |
+
S 30.1816 50.5420 50.2057
|
| 88 |
+
S 29.6741 50.5897 50.2904
|
| 89 |
+
S 29.3005 50.6603 50.2607
|
| 90 |
+
S 29.1514 50.7133 50.1435
|
| 91 |
+
S 29.2058 50.7764 50.0983
|
| 92 |
+
S 29.3064 50.6935 50.1052
|
| 93 |
+
S 29.3532 50.6437 50.1111
|
| 94 |
+
S 29.3559 50.6101 50.1494
|
| 95 |
+
S 29.3425 50.6234 50.1597
|
| 96 |
+
S 29.2746 50.6180 50.1688
|
| 97 |
+
S 29.1641 50.6030 50.1628
|
| 98 |
+
S 29.1392 50.5073 50.1962
|
| 99 |
+
S 29.1500 50.3849 50.1287
|
| 100 |
+
S 29.2314 50.3364 50.1086
|
| 101 |
+
S 29.3115 50.4212 50.1883
|
| 102 |
+
S 29.3726 50.3942 50.2545
|
| 103 |
+
S 29.3312 50.4329 50.3042
|
| 104 |
+
S 29.2565 50.5609 50.3395
|
| 105 |
+
S 29.2684 50.5595 50.3637
|
| 106 |
+
S 29.1088 50.5282 50.3020
|
| 107 |
+
S 28.9795 50.5560 50.2970
|
| 108 |
+
S 28.9334 50.5791 50.3067
|
| 109 |
+
S 28.9220 50.6234 50.3353
|
| 110 |
+
S 28.9056 50.7019 50.3893
|
| 111 |
+
S 28.9018 50.7271 50.3580
|
| 112 |
+
S 28.8891 50.7442 50.3333
|
| 113 |
+
S 28.8579 50.7138 50.3068
|
| 114 |
+
S 28.7970 50.6711 50.3009
|
| 115 |
+
S 28.7928 50.6865 50.3062
|
| 116 |
+
S 28.7465 50.6357 50.3063
|
| 117 |
+
S 28.6401 50.5496 50.3176
|
| 118 |
+
S 28.5630 50.4404 50.3847
|
| 119 |
+
S 28.5092 50.4180 50.3800
|
| 120 |
+
S 28.4482 50.4833 50.3378
|
| 121 |
+
S 28.3477 50.3941 50.3587
|
| 122 |
+
S 28.2916 50.3869 50.3826
|
| 123 |
+
S 28.3934 50.3539 50.5097
|
| 124 |
+
S 28.4398 50.3997 50.7131
|
| 125 |
+
S 28.3544 50.4735 50.8210
|
| 126 |
+
S 28.1657 50.4730 50.9313
|
| 127 |
+
S 28.0455 50.5187 50.9672
|
| 128 |
+
S 28.0672 50.5228 51.0355
|
| 129 |
+
S 28.0385 50.4813 51.1010
|
| 130 |
+
S 28.0424 50.5008 51.1330
|
| 131 |
+
S 28.0584 50.6226 51.1410
|
| 132 |
+
S 28.1352 50.7233 51.1737
|
| 133 |
+
S 28.1868 50.7811 51.2187
|
| 134 |
+
S 28.1953 50.7715 51.2809
|
| 135 |
+
S 28.2405 50.7083 51.2659
|
| 136 |
+
S 28.2614 50.5883 51.2626
|
| 137 |
+
S 28.1832 50.5240 51.2620
|
| 138 |
+
S 28.1411 50.5160 51.1828
|
| 139 |
+
S 28.1624 50.6332 51.2206
|
| 140 |
+
S 28.2186 50.7867 51.2364
|
| 141 |
+
S 28.1185 50.8523 51.1982
|
| 142 |
+
S 28.0268 50.8435 51.1441
|
| 143 |
+
S 27.9801 50.8545 51.2383
|
| 144 |
+
S 27.8556 50.9248 51.3052
|
| 145 |
+
S 27.7516 51.0901 51.2236
|
| 146 |
+
S 27.6911 51.2975 51.2488
|
| 147 |
+
S 27.7278 51.4435 51.2297
|
| 148 |
+
S 27.8101 51.5188 51.2375
|
| 149 |
+
S 27.8474 51.5842 51.2592
|
| 150 |
+
S 27.8845 51.6930 51.3103
|
| 151 |
+
S 27.8375 51.7498 51.2870
|
| 152 |
+
S 27.7364 51.8438 51.3008
|
| 153 |
+
S 27.6140 51.8411 51.3286
|
| 154 |
+
S 27.5162 51.9027 51.2897
|
| 155 |
+
S 27.5471 51.9267 51.3059
|
| 156 |
+
S 27.5925 51.9915 51.3330
|
| 157 |
+
S 27.6340 51.9828 51.3820
|
| 158 |
+
S 27.6653 51.9853 51.4140
|
| 159 |
+
S 27.7148 52.0633 51.4102
|
| 160 |
+
S 27.7646 52.1710 51.4683
|
| 161 |
+
S 27.7822 52.2285 51.4136
|
| 162 |
+
S 27.7513 52.2579 51.3895
|
| 163 |
+
S 27.7637 52.2355 51.4555
|
| 164 |
+
S 27.7741 52.2935 51.3992
|
| 165 |
+
S 27.8593 52.3987 51.3159
|
| 166 |
+
S 28.0604 52.5532 51.3207
|
| 167 |
+
S 28.1451 52.6690 51.3195
|
| 168 |
+
S 28.0852 52.6380 51.3678
|
| 169 |
+
S 27.9580 52.6776 51.3779
|
| 170 |
+
S 27.8068 52.6476 51.3258
|
| 171 |
+
S 27.6456 52.6715 51.3439
|
| 172 |
+
S 27.5438 52.7139 51.4611
|
| 173 |
+
S 27.5401 52.7537 51.5331
|
| 174 |
+
S 27.4665 52.9305 51.6073
|
| 175 |
+
S 27.4728 53.0767 51.6765
|
| 176 |
+
S 27.4824 53.1758 51.7079
|
| 177 |
+
S 27.5014 53.2566 51.6642
|
| 178 |
+
S 27.5457 53.2415 51.6171
|
| 179 |
+
S 27.6075 53.2144 51.5400
|
| 180 |
+
S 27.7071 53.2077 51.5302
|
| 181 |
+
S 27.7586 53.1985 51.4993
|
| 182 |
+
S 27.7476 53.1794 51.3831
|
| 183 |
+
S 27.6593 53.1832 51.2512
|
| 184 |
+
S 27.6164 53.2184 51.1488
|
| 185 |
+
S 27.6629 53.3365 51.0882
|
| 186 |
+
S 27.6566 53.4282 51.1064
|
| 187 |
+
S 27.6986 53.4664 51.1010
|
| 188 |
+
S 27.7032 53.4868 51.0891
|
| 189 |
+
S 27.7535 53.5434 50.9616
|
| 190 |
+
S 27.8954 53.6532 50.8463
|
2xbv_ligand_native_386/MCpath42.xyz
ADDED
|
@@ -0,0 +1,114 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
112
|
| 2 |
+
112
|
| 3 |
+
S 31.5303 50.4804 50.5544
|
| 4 |
+
S 31.5344 50.5016 50.5693
|
| 5 |
+
S 31.5098 50.4982 50.6536
|
| 6 |
+
S 31.4819 50.4340 50.6989
|
| 7 |
+
S 31.5704 50.4073 50.6865
|
| 8 |
+
S 31.6646 50.4150 50.6419
|
| 9 |
+
S 31.7979 50.4521 50.4912
|
| 10 |
+
S 31.7203 50.5007 50.3916
|
| 11 |
+
S 31.6454 50.5620 50.3180
|
| 12 |
+
S 31.6203 50.6380 50.3046
|
| 13 |
+
S 31.6208 50.7312 50.3371
|
| 14 |
+
S 31.5696 50.7786 50.3213
|
| 15 |
+
S 31.5074 50.8162 50.3209
|
| 16 |
+
S 31.3596 50.6829 50.3646
|
| 17 |
+
S 31.3502 50.6040 50.3988
|
| 18 |
+
S 31.4584 50.5169 50.3914
|
| 19 |
+
S 31.4736 50.4676 50.4196
|
| 20 |
+
S 31.4439 50.4387 50.4440
|
| 21 |
+
S 31.3947 50.4360 50.4731
|
| 22 |
+
S 31.4022 50.4343 50.4265
|
| 23 |
+
S 31.5030 50.4212 50.4583
|
| 24 |
+
S 31.5813 50.4314 50.5111
|
| 25 |
+
S 31.6002 50.3811 50.5115
|
| 26 |
+
S 31.5755 50.3329 50.5094
|
| 27 |
+
S 31.5292 50.3130 50.6033
|
| 28 |
+
S 31.5296 50.2892 50.5839
|
| 29 |
+
S 31.4192 50.2983 50.5099
|
| 30 |
+
S 31.3433 50.2715 50.4590
|
| 31 |
+
S 31.3175 50.3323 50.4687
|
| 32 |
+
S 31.2702 50.3976 50.5323
|
| 33 |
+
S 31.2333 50.3924 50.4815
|
| 34 |
+
S 31.2048 50.4005 50.4239
|
| 35 |
+
S 31.0145 50.4395 50.3841
|
| 36 |
+
S 30.8823 50.5216 50.4371
|
| 37 |
+
S 30.6684 50.6229 50.4994
|
| 38 |
+
S 30.4339 50.7366 50.6193
|
| 39 |
+
S 30.1753 50.7250 50.6655
|
| 40 |
+
S 30.0334 50.7129 50.5837
|
| 41 |
+
S 30.0553 50.7321 50.5151
|
| 42 |
+
S 30.0604 50.7382 50.4549
|
| 43 |
+
S 30.0392 50.6778 50.3630
|
| 44 |
+
S 30.0136 50.7330 50.2968
|
| 45 |
+
S 29.8307 50.7750 50.2756
|
| 46 |
+
S 29.6887 50.7190 50.2072
|
| 47 |
+
S 29.6456 50.7148 50.1500
|
| 48 |
+
S 29.6015 50.7758 50.1518
|
| 49 |
+
S 29.5428 50.8221 50.1753
|
| 50 |
+
S 29.5225 50.8185 50.1830
|
| 51 |
+
S 29.5806 50.8095 50.1458
|
| 52 |
+
S 29.5945 50.7670 50.0581
|
| 53 |
+
S 29.5683 50.7014 49.9978
|
| 54 |
+
S 29.5471 50.7372 49.9088
|
| 55 |
+
S 29.5813 50.8644 49.8164
|
| 56 |
+
S 29.6055 50.9936 49.6780
|
| 57 |
+
S 29.6295 51.1211 49.5629
|
| 58 |
+
S 29.6777 51.2237 49.3756
|
| 59 |
+
S 29.7720 51.2158 49.2549
|
| 60 |
+
S 29.8514 51.1993 49.1982
|
| 61 |
+
S 29.9526 51.2294 49.2395
|
| 62 |
+
S 29.9445 51.3031 49.1833
|
| 63 |
+
S 29.9072 51.3665 49.1729
|
| 64 |
+
S 29.8544 51.5290 49.1874
|
| 65 |
+
S 29.7688 51.6876 49.2338
|
| 66 |
+
S 29.7519 51.8455 49.2651
|
| 67 |
+
S 29.8138 51.9336 49.3743
|
| 68 |
+
S 29.8101 52.0007 49.5256
|
| 69 |
+
S 29.8239 51.9332 49.6297
|
| 70 |
+
S 29.8079 51.9508 49.7295
|
| 71 |
+
S 29.9217 51.9536 49.8343
|
| 72 |
+
S 29.9110 51.9810 49.9168
|
| 73 |
+
S 29.8790 51.9738 49.8466
|
| 74 |
+
S 29.8531 52.0024 49.6693
|
| 75 |
+
S 29.8450 52.0460 49.5508
|
| 76 |
+
S 29.8178 52.1269 49.4616
|
| 77 |
+
S 29.7224 52.2635 49.3853
|
| 78 |
+
S 29.6861 52.3185 49.3877
|
| 79 |
+
S 29.6495 52.3518 49.3474
|
| 80 |
+
S 29.6382 52.4324 49.3787
|
| 81 |
+
S 29.6194 52.4706 49.4705
|
| 82 |
+
S 29.5878 52.5166 49.5732
|
| 83 |
+
S 29.4940 52.5657 49.5388
|
| 84 |
+
S 29.4103 52.6016 49.5070
|
| 85 |
+
S 29.3697 52.7444 49.4072
|
| 86 |
+
S 29.3454 52.8795 49.3212
|
| 87 |
+
S 29.3795 52.9241 49.2942
|
| 88 |
+
S 29.4669 52.9598 49.3121
|
| 89 |
+
S 29.5634 52.9728 49.2668
|
| 90 |
+
S 29.6316 52.9261 49.1687
|
| 91 |
+
S 29.6906 52.8072 49.2440
|
| 92 |
+
S 29.6524 52.8147 49.3520
|
| 93 |
+
S 29.5740 52.7885 49.3707
|
| 94 |
+
S 29.4687 52.8265 49.4088
|
| 95 |
+
S 29.5041 53.0032 49.3992
|
| 96 |
+
S 29.5938 53.2731 49.4480
|
| 97 |
+
S 29.6807 53.4468 49.4772
|
| 98 |
+
S 29.6605 53.5252 49.3792
|
| 99 |
+
S 29.6501 53.5504 49.2962
|
| 100 |
+
S 29.5673 53.4695 49.1948
|
| 101 |
+
S 29.5503 53.4088 49.1777
|
| 102 |
+
S 29.5754 53.4133 49.2472
|
| 103 |
+
S 29.4659 53.4391 49.2755
|
| 104 |
+
S 29.3420 53.4309 49.1976
|
| 105 |
+
S 29.2032 53.4326 49.2460
|
| 106 |
+
S 29.1268 53.3868 49.2602
|
| 107 |
+
S 29.0403 53.4101 49.2519
|
| 108 |
+
S 28.9255 53.4005 49.2290
|
| 109 |
+
S 28.8359 53.4536 49.1296
|
| 110 |
+
S 28.6824 53.5550 49.0514
|
| 111 |
+
S 28.5179 53.6123 48.9977
|
| 112 |
+
S 28.4446 53.6645 48.9331
|
| 113 |
+
S 28.3315 53.6240 48.7828
|
| 114 |
+
S 28.2359 53.5470 48.5585
|
2xbv_ligand_native_386/MCpath43.xyz
ADDED
|
@@ -0,0 +1,155 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
153
|
| 2 |
+
153
|
| 3 |
+
S 31.7076 50.3900 50.5682
|
| 4 |
+
S 31.6204 50.4736 50.6143
|
| 5 |
+
S 31.5422 50.6010 50.6142
|
| 6 |
+
S 31.4707 50.6465 50.6608
|
| 7 |
+
S 31.5078 50.6437 50.7347
|
| 8 |
+
S 31.4991 50.5533 50.7469
|
| 9 |
+
S 31.5157 50.3421 50.6747
|
| 10 |
+
S 31.5962 50.1685 50.5803
|
| 11 |
+
S 31.6437 50.1168 50.5171
|
| 12 |
+
S 31.6345 50.1237 50.4946
|
| 13 |
+
S 31.6053 50.2448 50.5134
|
| 14 |
+
S 31.5583 50.3233 50.5799
|
| 15 |
+
S 31.4788 50.2971 50.6253
|
| 16 |
+
S 31.4418 50.2355 50.6613
|
| 17 |
+
S 31.4979 50.1759 50.6991
|
| 18 |
+
S 31.5169 50.1807 50.7307
|
| 19 |
+
S 31.5883 50.2948 50.7492
|
| 20 |
+
S 31.5801 50.4589 50.7581
|
| 21 |
+
S 31.5875 50.5743 50.7759
|
| 22 |
+
S 31.6354 50.5993 50.8101
|
| 23 |
+
S 31.6689 50.5755 50.8446
|
| 24 |
+
S 31.6119 50.6096 50.7889
|
| 25 |
+
S 31.5133 50.6289 50.7230
|
| 26 |
+
S 31.4928 50.6990 50.6237
|
| 27 |
+
S 31.3793 50.7110 50.5284
|
| 28 |
+
S 31.3352 50.6600 50.5404
|
| 29 |
+
S 31.3523 50.5335 50.4464
|
| 30 |
+
S 31.4376 50.4786 50.4245
|
| 31 |
+
S 31.4977 50.4059 50.3538
|
| 32 |
+
S 31.4515 50.3540 50.3233
|
| 33 |
+
S 31.4002 50.3078 50.3166
|
| 34 |
+
S 31.3492 50.2529 50.3037
|
| 35 |
+
S 31.3438 50.2459 50.3787
|
| 36 |
+
S 31.4154 50.2283 50.3682
|
| 37 |
+
S 31.5776 50.2770 50.3440
|
| 38 |
+
S 31.6627 50.3839 50.3253
|
| 39 |
+
S 31.6881 50.4354 50.3273
|
| 40 |
+
S 31.7453 50.4490 50.3335
|
| 41 |
+
S 31.7435 50.4082 50.3343
|
| 42 |
+
S 31.7875 50.4016 50.3479
|
| 43 |
+
S 31.7140 50.3907 50.3595
|
| 44 |
+
S 31.6701 50.4879 50.4136
|
| 45 |
+
S 31.6632 50.4767 50.3659
|
| 46 |
+
S 31.7211 50.4871 50.3615
|
| 47 |
+
S 31.7793 50.5284 50.4263
|
| 48 |
+
S 31.7249 50.5640 50.4848
|
| 49 |
+
S 31.5674 50.6675 50.5538
|
| 50 |
+
S 31.4481 50.7082 50.5288
|
| 51 |
+
S 31.4568 50.7455 50.4795
|
| 52 |
+
S 31.4848 50.7089 50.3845
|
| 53 |
+
S 31.3943 50.6189 50.3437
|
| 54 |
+
S 31.2783 50.5849 50.4068
|
| 55 |
+
S 31.1597 50.5661 50.4927
|
| 56 |
+
S 30.9113 50.7001 50.4612
|
| 57 |
+
S 30.6413 50.7321 50.3291
|
| 58 |
+
S 30.3624 50.7017 50.2807
|
| 59 |
+
S 30.1117 50.6045 50.3199
|
| 60 |
+
S 30.1137 50.5776 50.3292
|
| 61 |
+
S 30.0763 50.5637 50.3630
|
| 62 |
+
S 29.9979 50.6204 50.3914
|
| 63 |
+
S 29.9958 50.6396 50.3368
|
| 64 |
+
S 30.0104 50.6018 50.3488
|
| 65 |
+
S 29.9177 50.5738 50.3603
|
| 66 |
+
S 29.8855 50.6145 50.2990
|
| 67 |
+
S 29.9009 50.6178 50.2335
|
| 68 |
+
S 29.8389 50.5340 50.1920
|
| 69 |
+
S 29.8087 50.4133 50.0741
|
| 70 |
+
S 29.7645 50.3687 49.9486
|
| 71 |
+
S 29.7149 50.2960 49.9014
|
| 72 |
+
S 29.6942 50.2437 49.7921
|
| 73 |
+
S 29.7073 50.2228 49.7630
|
| 74 |
+
S 29.7169 50.3196 49.7727
|
| 75 |
+
S 29.7857 50.4183 49.6427
|
| 76 |
+
S 29.7566 50.4996 49.5684
|
| 77 |
+
S 29.8080 50.5296 49.5161
|
| 78 |
+
S 29.8009 50.5076 49.4826
|
| 79 |
+
S 29.7923 50.5114 49.5663
|
| 80 |
+
S 29.8372 50.5070 49.6217
|
| 81 |
+
S 29.8334 50.5021 49.5886
|
| 82 |
+
S 29.7674 50.5242 49.5494
|
| 83 |
+
S 29.7363 50.6034 49.5061
|
| 84 |
+
S 29.6499 50.6789 49.4465
|
| 85 |
+
S 29.5895 50.7880 49.4192
|
| 86 |
+
S 29.5577 50.8782 49.3107
|
| 87 |
+
S 29.4178 50.8679 49.1459
|
| 88 |
+
S 29.1934 50.8575 48.9906
|
| 89 |
+
S 29.1863 50.7999 48.9123
|
| 90 |
+
S 29.2944 50.7745 48.9380
|
| 91 |
+
S 29.3231 50.8459 48.9358
|
| 92 |
+
S 29.3771 51.0651 48.9823
|
| 93 |
+
S 29.3555 51.3843 49.0528
|
| 94 |
+
S 29.3641 51.6856 49.1304
|
| 95 |
+
S 29.3224 51.9559 49.1597
|
| 96 |
+
S 29.3611 52.2158 49.1456
|
| 97 |
+
S 29.4517 52.4409 49.1783
|
| 98 |
+
S 29.5011 52.6448 49.2242
|
| 99 |
+
S 29.4955 52.7542 49.2787
|
| 100 |
+
S 29.5379 52.7519 49.3224
|
| 101 |
+
S 29.5750 52.7527 49.3405
|
| 102 |
+
S 29.6273 52.6305 49.3712
|
| 103 |
+
S 29.7090 52.4952 49.4541
|
| 104 |
+
S 29.7361 52.3765 49.4624
|
| 105 |
+
S 29.7256 52.3114 49.5155
|
| 106 |
+
S 29.7011 52.3176 49.4965
|
| 107 |
+
S 29.6740 52.4609 49.5206
|
| 108 |
+
S 29.7319 52.6649 49.4889
|
| 109 |
+
S 29.8565 52.8084 49.4735
|
| 110 |
+
S 29.9914 52.9567 49.5126
|
| 111 |
+
S 30.0915 53.0205 49.5448
|
| 112 |
+
S 30.0506 53.0540 49.5853
|
| 113 |
+
S 30.0391 53.0685 49.6204
|
| 114 |
+
S 30.0400 53.1174 49.6217
|
| 115 |
+
S 30.0273 53.0997 49.5698
|
| 116 |
+
S 30.0352 53.1977 49.4861
|
| 117 |
+
S 30.0000 53.3226 49.3804
|
| 118 |
+
S 29.9080 53.4645 49.3798
|
| 119 |
+
S 29.6624 53.5614 49.3823
|
| 120 |
+
S 29.4438 53.6733 49.3050
|
| 121 |
+
S 29.3859 53.8360 49.3093
|
| 122 |
+
S 29.3671 53.9340 49.3206
|
| 123 |
+
S 29.3920 53.9182 49.3448
|
| 124 |
+
S 29.4363 53.7908 49.3140
|
| 125 |
+
S 29.4412 53.7044 49.3001
|
| 126 |
+
S 29.4508 53.6978 49.3470
|
| 127 |
+
S 29.4807 53.7386 49.4201
|
| 128 |
+
S 29.4657 53.8290 49.4399
|
| 129 |
+
S 29.4300 53.9554 49.4606
|
| 130 |
+
S 29.3563 54.1093 49.4385
|
| 131 |
+
S 29.2506 54.2241 49.3813
|
| 132 |
+
S 29.1414 54.3155 49.3588
|
| 133 |
+
S 28.9468 54.4115 49.4190
|
| 134 |
+
S 28.7315 54.5302 49.4968
|
| 135 |
+
S 28.5732 54.6421 49.5616
|
| 136 |
+
S 28.4401 54.7005 49.6218
|
| 137 |
+
S 28.3829 54.8162 49.6324
|
| 138 |
+
S 28.3519 54.9321 49.5931
|
| 139 |
+
S 28.4315 55.0320 49.4895
|
| 140 |
+
S 28.5523 55.1355 49.4467
|
| 141 |
+
S 28.6476 55.1390 49.4773
|
| 142 |
+
S 28.7703 55.0719 49.4547
|
| 143 |
+
S 28.7907 54.9788 49.4917
|
| 144 |
+
S 28.7848 54.9428 49.4455
|
| 145 |
+
S 28.7874 54.9552 49.3926
|
| 146 |
+
S 28.8067 54.9666 49.3633
|
| 147 |
+
S 28.7587 54.9744 49.4005
|
| 148 |
+
S 28.7803 54.9202 49.4952
|
| 149 |
+
S 28.7745 54.8660 49.5457
|
| 150 |
+
S 28.7639 54.8882 49.6562
|
| 151 |
+
S 28.6266 54.9175 49.7063
|
| 152 |
+
S 28.4776 55.0038 49.7334
|
| 153 |
+
S 28.3397 55.1701 49.6887
|
| 154 |
+
S 28.3226 55.3691 49.6138
|
| 155 |
+
S 28.2757 55.4860 49.6107
|
2xbv_ligand_native_386/MCpath44.xyz
ADDED
|
@@ -0,0 +1,136 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
134
|
| 2 |
+
134
|
| 3 |
+
S 31.3808 50.3987 50.6341
|
| 4 |
+
S 31.3622 50.3822 50.5449
|
| 5 |
+
S 31.2786 50.3411 50.5370
|
| 6 |
+
S 31.2509 50.3352 50.5279
|
| 7 |
+
S 31.2490 50.2952 50.4922
|
| 8 |
+
S 31.2057 50.2814 50.4101
|
| 9 |
+
S 31.1922 50.3829 50.3492
|
| 10 |
+
S 31.2005 50.4234 50.3069
|
| 11 |
+
S 31.2286 50.4058 50.4243
|
| 12 |
+
S 31.2813 50.3871 50.6461
|
| 13 |
+
S 31.3997 50.3359 50.8069
|
| 14 |
+
S 31.5974 50.3207 50.8704
|
| 15 |
+
S 31.7967 50.3375 50.7773
|
| 16 |
+
S 31.8358 50.3461 50.6792
|
| 17 |
+
S 31.7269 50.3893 50.6324
|
| 18 |
+
S 31.6494 50.4850 50.6126
|
| 19 |
+
S 31.6041 50.5222 50.5607
|
| 20 |
+
S 31.6528 50.5538 50.5344
|
| 21 |
+
S 31.6566 50.5370 50.5042
|
| 22 |
+
S 31.5718 50.5964 50.5385
|
| 23 |
+
S 31.5388 50.6350 50.5329
|
| 24 |
+
S 31.5288 50.6736 50.6039
|
| 25 |
+
S 31.5119 50.6852 50.6617
|
| 26 |
+
S 31.5643 50.5924 50.6686
|
| 27 |
+
S 31.5796 50.4804 50.7010
|
| 28 |
+
S 31.4727 50.4260 50.7822
|
| 29 |
+
S 31.3767 50.4501 50.8232
|
| 30 |
+
S 31.3768 50.5853 50.7384
|
| 31 |
+
S 31.3777 50.6875 50.7099
|
| 32 |
+
S 31.3425 50.6457 50.7260
|
| 33 |
+
S 31.3531 50.6374 50.6196
|
| 34 |
+
S 31.3891 50.7092 50.5603
|
| 35 |
+
S 31.4655 50.7505 50.4636
|
| 36 |
+
S 31.4461 50.7481 50.3884
|
| 37 |
+
S 31.4864 50.7905 50.3045
|
| 38 |
+
S 31.5750 50.7985 50.2423
|
| 39 |
+
S 31.6748 50.7860 50.2947
|
| 40 |
+
S 31.5490 50.7844 50.4087
|
| 41 |
+
S 31.4984 50.7333 50.5601
|
| 42 |
+
S 31.5715 50.6629 50.6797
|
| 43 |
+
S 31.6389 50.5344 50.6994
|
| 44 |
+
S 31.7066 50.4942 50.6820
|
| 45 |
+
S 31.5620 50.5365 50.6399
|
| 46 |
+
S 31.3959 50.5170 50.7039
|
| 47 |
+
S 31.2916 50.4452 50.7136
|
| 48 |
+
S 31.2045 50.4754 50.6770
|
| 49 |
+
S 31.0135 50.4741 50.6244
|
| 50 |
+
S 30.7250 50.4435 50.5598
|
| 51 |
+
S 30.4907 50.4293 50.4791
|
| 52 |
+
S 30.3243 50.4697 50.4735
|
| 53 |
+
S 30.2194 50.4322 50.3741
|
| 54 |
+
S 30.2208 50.3673 50.2948
|
| 55 |
+
S 30.2449 50.4345 50.2640
|
| 56 |
+
S 30.1504 50.5243 50.3211
|
| 57 |
+
S 30.0865 50.5731 50.4076
|
| 58 |
+
S 30.1380 50.5288 50.4438
|
| 59 |
+
S 30.2135 50.5132 50.5304
|
| 60 |
+
S 30.2659 50.4130 50.5585
|
| 61 |
+
S 30.1608 50.3786 50.5685
|
| 62 |
+
S 30.0950 50.3768 50.5769
|
| 63 |
+
S 30.0129 50.3638 50.5512
|
| 64 |
+
S 29.8649 50.3358 50.4702
|
| 65 |
+
S 29.6415 50.3334 50.3641
|
| 66 |
+
S 29.5200 50.3782 50.2291
|
| 67 |
+
S 29.5863 50.4519 50.1681
|
| 68 |
+
S 29.5557 50.4706 50.0856
|
| 69 |
+
S 29.4927 50.3808 49.9709
|
| 70 |
+
S 29.4660 50.3120 49.8316
|
| 71 |
+
S 29.4400 50.2497 49.6274
|
| 72 |
+
S 29.4398 50.2142 49.4109
|
| 73 |
+
S 29.4811 50.2441 49.2551
|
| 74 |
+
S 29.5087 50.3465 49.1027
|
| 75 |
+
S 29.4177 50.4099 49.0570
|
| 76 |
+
S 29.3660 50.5545 49.0551
|
| 77 |
+
S 29.2555 50.7382 49.0859
|
| 78 |
+
S 29.1996 50.9064 49.1585
|
| 79 |
+
S 29.2778 50.9760 49.2511
|
| 80 |
+
S 29.2956 51.0559 49.2998
|
| 81 |
+
S 29.4015 51.2657 49.2763
|
| 82 |
+
S 29.4464 51.4863 49.2495
|
| 83 |
+
S 29.4395 51.5810 49.3006
|
| 84 |
+
S 29.3683 51.6182 49.2930
|
| 85 |
+
S 29.2604 51.6878 49.2679
|
| 86 |
+
S 29.2580 51.7761 49.2720
|
| 87 |
+
S 29.2401 51.8478 49.3798
|
| 88 |
+
S 29.2682 51.8301 49.4006
|
| 89 |
+
S 29.3715 51.8050 49.3800
|
| 90 |
+
S 29.4490 51.8653 49.4472
|
| 91 |
+
S 29.5310 51.8785 49.5982
|
| 92 |
+
S 29.5033 51.8434 49.6262
|
| 93 |
+
S 29.4015 51.8585 49.5918
|
| 94 |
+
S 29.4193 51.9180 49.4899
|
| 95 |
+
S 29.4639 51.9833 49.5240
|
| 96 |
+
S 29.5537 51.9157 49.6044
|
| 97 |
+
S 29.6355 51.9526 49.5948
|
| 98 |
+
S 29.7158 52.0805 49.6146
|
| 99 |
+
S 29.7511 52.2821 49.6396
|
| 100 |
+
S 29.8566 52.5468 49.7164
|
| 101 |
+
S 29.8845 52.7385 49.7023
|
| 102 |
+
S 29.8144 52.8534 49.6719
|
| 103 |
+
S 29.6610 52.8849 49.6297
|
| 104 |
+
S 29.5645 52.8926 49.6854
|
| 105 |
+
S 29.4065 52.9232 49.7652
|
| 106 |
+
S 29.3592 52.9567 49.7989
|
| 107 |
+
S 29.2918 53.0006 49.7781
|
| 108 |
+
S 29.2989 53.0781 49.8331
|
| 109 |
+
S 29.3007 53.1500 49.7976
|
| 110 |
+
S 29.3674 53.2207 49.7240
|
| 111 |
+
S 29.3551 53.2525 49.6604
|
| 112 |
+
S 29.3577 53.3693 49.5748
|
| 113 |
+
S 29.4003 53.5521 49.5132
|
| 114 |
+
S 29.3705 53.6677 49.5119
|
| 115 |
+
S 29.4269 53.7947 49.5064
|
| 116 |
+
S 29.5421 53.8815 49.4969
|
| 117 |
+
S 29.5353 53.9882 49.5280
|
| 118 |
+
S 29.5259 54.0498 49.5211
|
| 119 |
+
S 29.4953 54.1300 49.5324
|
| 120 |
+
S 29.4686 54.1371 49.4686
|
| 121 |
+
S 29.4493 54.1190 49.4843
|
| 122 |
+
S 29.4610 54.1415 49.4103
|
| 123 |
+
S 29.4665 54.1581 49.3678
|
| 124 |
+
S 29.4411 54.1671 49.4471
|
| 125 |
+
S 29.4449 54.1444 49.5522
|
| 126 |
+
S 29.4460 54.1507 49.6215
|
| 127 |
+
S 29.3477 54.1822 49.6138
|
| 128 |
+
S 29.3130 54.2775 49.5275
|
| 129 |
+
S 29.2823 54.4101 49.4552
|
| 130 |
+
S 29.2003 54.5469 49.3832
|
| 131 |
+
S 29.0068 54.6266 49.2376
|
| 132 |
+
S 28.7961 54.6629 49.0814
|
| 133 |
+
S 28.6173 54.5964 49.0614
|
| 134 |
+
S 28.4746 54.6699 49.1258
|
| 135 |
+
S 28.3190 54.7817 49.1859
|
| 136 |
+
S 28.1535 54.8692 49.2339
|
2xbv_ligand_native_386/MCpath45.xyz
ADDED
|
@@ -0,0 +1,110 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
108
|
| 2 |
+
108
|
| 3 |
+
S 31.6053 50.4417 50.6710
|
| 4 |
+
S 31.5634 50.4597 50.6991
|
| 5 |
+
S 31.5664 50.5246 50.6822
|
| 6 |
+
S 31.5622 50.5483 50.6689
|
| 7 |
+
S 31.5241 50.5721 50.6471
|
| 8 |
+
S 31.4686 50.5640 50.5920
|
| 9 |
+
S 31.4047 50.5276 50.5481
|
| 10 |
+
S 31.3036 50.4439 50.5406
|
| 11 |
+
S 31.3589 50.3273 50.4995
|
| 12 |
+
S 31.4878 50.2458 50.5082
|
| 13 |
+
S 31.5725 50.2090 50.5538
|
| 14 |
+
S 31.5634 50.2112 50.6033
|
| 15 |
+
S 31.5633 50.1997 50.6082
|
| 16 |
+
S 31.5339 50.1742 50.6245
|
| 17 |
+
S 31.5835 50.2747 50.5857
|
| 18 |
+
S 31.5863 50.3728 50.5719
|
| 19 |
+
S 31.5745 50.3560 50.6171
|
| 20 |
+
S 31.5281 50.4044 50.6204
|
| 21 |
+
S 31.5131 50.4494 50.5105
|
| 22 |
+
S 31.5003 50.4503 50.4441
|
| 23 |
+
S 31.4152 50.5104 50.3979
|
| 24 |
+
S 31.3309 50.5282 50.3970
|
| 25 |
+
S 31.2909 50.6109 50.3498
|
| 26 |
+
S 31.4092 50.6238 50.3515
|
| 27 |
+
S 31.4399 50.5302 50.3428
|
| 28 |
+
S 31.4004 50.5038 50.3537
|
| 29 |
+
S 31.3458 50.5100 50.4519
|
| 30 |
+
S 31.3823 50.5225 50.6192
|
| 31 |
+
S 31.4579 50.4505 50.7661
|
| 32 |
+
S 31.5513 50.3835 50.7683
|
| 33 |
+
S 31.5575 50.3655 50.6695
|
| 34 |
+
S 31.6107 50.3913 50.6277
|
| 35 |
+
S 31.5200 50.4703 50.5875
|
| 36 |
+
S 31.4175 50.5145 50.4842
|
| 37 |
+
S 31.2631 50.5848 50.3613
|
| 38 |
+
S 31.1121 50.6318 50.2358
|
| 39 |
+
S 30.9077 50.5937 50.1873
|
| 40 |
+
S 30.7312 50.5757 50.1016
|
| 41 |
+
S 30.5847 50.5248 50.1457
|
| 42 |
+
S 30.4009 50.4926 50.2210
|
| 43 |
+
S 30.2002 50.5495 50.2868
|
| 44 |
+
S 30.0582 50.6231 50.3991
|
| 45 |
+
S 30.1050 50.5875 50.5916
|
| 46 |
+
S 30.1653 50.5751 50.6089
|
| 47 |
+
S 30.1902 50.5613 50.5865
|
| 48 |
+
S 30.2475 50.5560 50.5945
|
| 49 |
+
S 30.1999 50.4704 50.6586
|
| 50 |
+
S 30.1496 50.3947 50.6877
|
| 51 |
+
S 30.1386 50.3107 50.6803
|
| 52 |
+
S 30.0897 50.3213 50.6417
|
| 53 |
+
S 30.0566 50.2954 50.6595
|
| 54 |
+
S 29.9755 50.3467 50.7143
|
| 55 |
+
S 29.9542 50.3904 50.6254
|
| 56 |
+
S 29.9368 50.4158 50.5541
|
| 57 |
+
S 29.9729 50.4966 50.4150
|
| 58 |
+
S 29.9268 50.6054 50.3145
|
| 59 |
+
S 29.8743 50.6787 50.2972
|
| 60 |
+
S 29.9017 50.7258 50.3594
|
| 61 |
+
S 29.9175 50.7536 50.4084
|
| 62 |
+
S 29.8375 50.7339 50.4366
|
| 63 |
+
S 29.6968 50.6819 50.4439
|
| 64 |
+
S 29.6826 50.6721 50.3872
|
| 65 |
+
S 29.6290 50.6997 50.3703
|
| 66 |
+
S 29.5264 50.7876 50.3641
|
| 67 |
+
S 29.3859 50.8030 50.2873
|
| 68 |
+
S 29.2239 50.8172 50.2127
|
| 69 |
+
S 29.1130 50.7557 50.2208
|
| 70 |
+
S 29.1081 50.6152 50.1667
|
| 71 |
+
S 29.1632 50.5923 50.1223
|
| 72 |
+
S 29.2596 50.6152 50.0726
|
| 73 |
+
S 29.2718 50.6579 50.0664
|
| 74 |
+
S 29.2314 50.7040 50.0384
|
| 75 |
+
S 29.1795 50.7741 50.0462
|
| 76 |
+
S 29.2103 50.7971 50.0061
|
| 77 |
+
S 29.2005 50.8251 49.9811
|
| 78 |
+
S 29.1517 50.7699 50.0596
|
| 79 |
+
S 29.1109 50.7216 50.1525
|
| 80 |
+
S 29.1148 50.6737 50.2249
|
| 81 |
+
S 29.1082 50.5887 50.3229
|
| 82 |
+
S 29.1097 50.5062 50.3968
|
| 83 |
+
S 29.1271 50.4384 50.4473
|
| 84 |
+
S 29.0556 50.3631 50.5083
|
| 85 |
+
S 28.8438 50.3167 50.4795
|
| 86 |
+
S 28.6618 50.3501 50.4537
|
| 87 |
+
S 28.5452 50.4521 50.4113
|
| 88 |
+
S 28.4955 50.5284 50.3693
|
| 89 |
+
S 28.4044 50.5639 50.3845
|
| 90 |
+
S 28.2244 50.6489 50.3906
|
| 91 |
+
S 28.1321 50.6552 50.3877
|
| 92 |
+
S 28.1672 50.5675 50.4685
|
| 93 |
+
S 28.2348 50.5023 50.5400
|
| 94 |
+
S 28.2538 50.4975 50.5946
|
| 95 |
+
S 28.2375 50.4843 50.5838
|
| 96 |
+
S 28.2427 50.6299 50.4979
|
| 97 |
+
S 28.2739 50.6942 50.4519
|
| 98 |
+
S 28.2846 50.6267 50.4315
|
| 99 |
+
S 28.2901 50.5662 50.3821
|
| 100 |
+
S 28.2802 50.4957 50.4625
|
| 101 |
+
S 28.2770 50.4619 50.4428
|
| 102 |
+
S 28.2458 50.3753 50.3501
|
| 103 |
+
S 28.1527 50.3534 50.3064
|
| 104 |
+
S 28.0303 50.4347 50.2954
|
| 105 |
+
S 27.9431 50.5266 50.3423
|
| 106 |
+
S 27.8771 50.5736 50.2904
|
| 107 |
+
S 27.7638 50.6490 50.3049
|
| 108 |
+
S 27.6165 50.6597 50.2670
|
| 109 |
+
S 27.4019 50.6091 50.2073
|
| 110 |
+
S 27.1123 50.5877 50.1142
|
2xbv_ligand_native_386/MCpath46.xyz
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
72
|
| 2 |
+
72
|
| 3 |
+
S 31.3550 50.5565 50.6573
|
| 4 |
+
S 31.3637 50.5605 50.6389
|
| 5 |
+
S 31.3786 50.5451 50.6655
|
| 6 |
+
S 31.4395 50.5091 50.6493
|
| 7 |
+
S 31.4586 50.5018 50.7246
|
| 8 |
+
S 31.3894 50.4952 50.7134
|
| 9 |
+
S 31.3282 50.5324 50.6696
|
| 10 |
+
S 31.2888 50.5487 50.6295
|
| 11 |
+
S 31.3461 50.5710 50.6350
|
| 12 |
+
S 31.3519 50.6335 50.6334
|
| 13 |
+
S 31.3242 50.6696 50.6551
|
| 14 |
+
S 31.1881 50.6653 50.6118
|
| 15 |
+
S 31.1171 50.6645 50.5719
|
| 16 |
+
S 30.9924 50.6657 50.5188
|
| 17 |
+
S 30.8083 50.5928 50.5243
|
| 18 |
+
S 30.7587 50.5759 50.5676
|
| 19 |
+
S 30.7055 50.5252 50.5999
|
| 20 |
+
S 30.7369 50.5466 50.5758
|
| 21 |
+
S 30.7262 50.5204 50.5014
|
| 22 |
+
S 30.7358 50.5297 50.4654
|
| 23 |
+
S 30.8622 50.5469 50.4964
|
| 24 |
+
S 30.9311 50.5376 50.5822
|
| 25 |
+
S 30.9629 50.4868 50.5813
|
| 26 |
+
S 31.0101 50.4859 50.5599
|
| 27 |
+
S 31.1279 50.4533 50.5103
|
| 28 |
+
S 31.1740 50.3414 50.5428
|
| 29 |
+
S 31.1634 50.2905 50.5498
|
| 30 |
+
S 31.0893 50.2280 50.5716
|
| 31 |
+
S 31.0092 50.3371 50.5606
|
| 32 |
+
S 30.9139 50.4787 50.5283
|
| 33 |
+
S 30.9079 50.6458 50.4613
|
| 34 |
+
S 30.8761 50.7357 50.4578
|
| 35 |
+
S 30.9186 50.7011 50.4997
|
| 36 |
+
S 30.8684 50.6589 50.5865
|
| 37 |
+
S 30.8362 50.5560 50.6109
|
| 38 |
+
S 30.8224 50.4084 50.5553
|
| 39 |
+
S 30.7681 50.3025 50.4735
|
| 40 |
+
S 30.6779 50.2153 50.3767
|
| 41 |
+
S 30.4733 50.1436 50.3020
|
| 42 |
+
S 30.3122 50.1215 50.3021
|
| 43 |
+
S 30.2327 50.2039 50.1793
|
| 44 |
+
S 30.0875 50.3058 50.0760
|
| 45 |
+
S 29.9686 50.3793 50.0557
|
| 46 |
+
S 29.9410 50.5000 49.9855
|
| 47 |
+
S 29.9493 50.6459 49.9745
|
| 48 |
+
S 29.9775 50.8548 49.9768
|
| 49 |
+
S 29.9048 51.0120 49.9773
|
| 50 |
+
S 29.8536 51.2593 50.0216
|
| 51 |
+
S 29.9171 51.4586 49.9776
|
| 52 |
+
S 29.8875 51.5514 50.0420
|
| 53 |
+
S 29.7575 51.5891 50.0898
|
| 54 |
+
S 29.5935 51.6481 50.1399
|
| 55 |
+
S 29.4923 51.7508 50.1632
|
| 56 |
+
S 29.4081 51.7539 50.1332
|
| 57 |
+
S 29.3376 51.7739 50.0298
|
| 58 |
+
S 29.3276 51.6701 50.0736
|
| 59 |
+
S 29.2963 51.5695 50.1939
|
| 60 |
+
S 29.2748 51.5108 50.3247
|
| 61 |
+
S 29.3087 51.5226 50.3795
|
| 62 |
+
S 29.2893 51.5584 50.3927
|
| 63 |
+
S 29.3580 51.5767 50.3073
|
| 64 |
+
S 29.3870 51.6218 50.3489
|
| 65 |
+
S 29.4209 51.6693 50.3163
|
| 66 |
+
S 29.4149 51.7627 50.3203
|
| 67 |
+
S 29.3434 51.8411 50.3542
|
| 68 |
+
S 29.2627 51.8688 50.2983
|
| 69 |
+
S 29.0937 51.8116 50.3237
|
| 70 |
+
S 28.9052 51.8208 50.3088
|
| 71 |
+
S 28.7249 51.8314 50.3027
|
| 72 |
+
S 28.5563 51.7752 50.3138
|
| 73 |
+
S 28.4111 51.6895 50.2322
|
| 74 |
+
S 28.2790 51.6691 50.2199
|
2xbv_ligand_native_386/MCpath47.xyz
ADDED
|
@@ -0,0 +1,132 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
130
|
| 2 |
+
130
|
| 3 |
+
S 31.5711 50.4737 50.7220
|
| 4 |
+
S 31.5450 50.5446 50.7463
|
| 5 |
+
S 31.5608 50.5546 50.6707
|
| 6 |
+
S 31.5892 50.4725 50.6573
|
| 7 |
+
S 31.6510 50.4071 50.7004
|
| 8 |
+
S 31.6245 50.4253 50.7250
|
| 9 |
+
S 31.6039 50.4511 50.7687
|
| 10 |
+
S 31.6272 50.4923 50.8025
|
| 11 |
+
S 31.5659 50.5215 50.7780
|
| 12 |
+
S 31.4837 50.5228 50.7431
|
| 13 |
+
S 31.4366 50.4758 50.6251
|
| 14 |
+
S 31.3856 50.4273 50.5971
|
| 15 |
+
S 31.3944 50.4720 50.5556
|
| 16 |
+
S 31.4620 50.5819 50.4562
|
| 17 |
+
S 31.4656 50.6416 50.3858
|
| 18 |
+
S 31.4561 50.6321 50.4085
|
| 19 |
+
S 31.4062 50.7021 50.3965
|
| 20 |
+
S 31.4189 50.7491 50.4691
|
| 21 |
+
S 31.4745 50.6824 50.5874
|
| 22 |
+
S 31.4970 50.5647 50.6038
|
| 23 |
+
S 31.4231 50.4962 50.5411
|
| 24 |
+
S 31.4290 50.4257 50.5347
|
| 25 |
+
S 31.4721 50.2702 50.6071
|
| 26 |
+
S 31.4759 50.2336 50.6133
|
| 27 |
+
S 31.4470 50.2734 50.6072
|
| 28 |
+
S 31.4754 50.3150 50.6298
|
| 29 |
+
S 31.4058 50.3790 50.5652
|
| 30 |
+
S 31.4039 50.4334 50.4798
|
| 31 |
+
S 31.3341 50.4654 50.4975
|
| 32 |
+
S 31.1422 50.4224 50.6108
|
| 33 |
+
S 31.0037 50.3910 50.6712
|
| 34 |
+
S 30.8631 50.3453 50.7158
|
| 35 |
+
S 30.6816 50.4245 50.6859
|
| 36 |
+
S 30.4811 50.4359 50.5864
|
| 37 |
+
S 30.3215 50.4932 50.4883
|
| 38 |
+
S 30.2018 50.6039 50.4063
|
| 39 |
+
S 30.0949 50.7902 50.4581
|
| 40 |
+
S 30.1040 50.8999 50.5161
|
| 41 |
+
S 30.1998 50.8887 50.5008
|
| 42 |
+
S 30.2144 50.8515 50.5081
|
| 43 |
+
S 30.2578 50.7488 50.3819
|
| 44 |
+
S 30.2672 50.6427 50.2879
|
| 45 |
+
S 30.2799 50.5757 50.1590
|
| 46 |
+
S 30.2730 50.5381 50.1833
|
| 47 |
+
S 30.2658 50.4971 50.2233
|
| 48 |
+
S 30.2185 50.4501 50.2295
|
| 49 |
+
S 30.2175 50.4640 50.2792
|
| 50 |
+
S 30.1868 50.3949 50.3737
|
| 51 |
+
S 30.2077 50.2907 50.4400
|
| 52 |
+
S 30.1459 50.2552 50.4900
|
| 53 |
+
S 30.0837 50.2739 50.3910
|
| 54 |
+
S 29.9657 50.2044 50.4179
|
| 55 |
+
S 29.8579 50.1652 50.4453
|
| 56 |
+
S 29.7722 50.1624 50.4614
|
| 57 |
+
S 29.7429 50.3015 50.5131
|
| 58 |
+
S 29.7887 50.3350 50.5655
|
| 59 |
+
S 29.8551 50.3771 50.5290
|
| 60 |
+
S 29.8778 50.4611 50.5882
|
| 61 |
+
S 29.8947 50.4166 50.6061
|
| 62 |
+
S 29.9097 50.4221 50.5709
|
| 63 |
+
S 29.8373 50.4820 50.5803
|
| 64 |
+
S 29.7812 50.4859 50.6311
|
| 65 |
+
S 29.7398 50.4829 50.7070
|
| 66 |
+
S 29.7906 50.5256 50.7290
|
| 67 |
+
S 29.8043 50.5078 50.7242
|
| 68 |
+
S 29.7846 50.5621 50.7529
|
| 69 |
+
S 29.7301 50.5639 50.6431
|
| 70 |
+
S 29.5529 50.5059 50.5647
|
| 71 |
+
S 29.3564 50.4652 50.5526
|
| 72 |
+
S 29.1352 50.4008 50.5408
|
| 73 |
+
S 28.9863 50.4379 50.5701
|
| 74 |
+
S 28.9630 50.4902 50.6080
|
| 75 |
+
S 28.9826 50.4947 50.5273
|
| 76 |
+
S 29.0067 50.4865 50.4384
|
| 77 |
+
S 28.9396 50.4821 50.3917
|
| 78 |
+
S 28.8604 50.5716 50.3731
|
| 79 |
+
S 28.8010 50.6037 50.4212
|
| 80 |
+
S 28.7688 50.6464 50.4899
|
| 81 |
+
S 28.7085 50.6681 50.4993
|
| 82 |
+
S 28.6722 50.7159 50.4764
|
| 83 |
+
S 28.6531 50.7665 50.3492
|
| 84 |
+
S 28.6377 50.7975 50.2357
|
| 85 |
+
S 28.5676 50.8382 50.1241
|
| 86 |
+
S 28.4630 50.7965 50.1131
|
| 87 |
+
S 28.4667 50.8099 50.1171
|
| 88 |
+
S 28.3680 50.9349 50.1387
|
| 89 |
+
S 28.3272 51.0549 50.1040
|
| 90 |
+
S 28.4142 51.2359 50.1642
|
| 91 |
+
S 28.4260 51.4470 50.2022
|
| 92 |
+
S 28.4263 51.6568 50.1221
|
| 93 |
+
S 28.4374 51.8072 50.0906
|
| 94 |
+
S 28.5064 51.9378 50.0573
|
| 95 |
+
S 28.6918 52.0104 50.0900
|
| 96 |
+
S 28.8762 52.0997 50.2505
|
| 97 |
+
S 29.0649 52.1557 50.2688
|
| 98 |
+
S 29.1195 52.2061 50.2621
|
| 99 |
+
S 29.0379 52.3065 50.2265
|
| 100 |
+
S 28.9580 52.4445 50.2954
|
| 101 |
+
S 29.0073 52.5056 50.3665
|
| 102 |
+
S 29.0316 52.5967 50.3365
|
| 103 |
+
S 28.9556 52.6241 50.4137
|
| 104 |
+
S 28.8770 52.6538 50.4305
|
| 105 |
+
S 28.8566 52.5900 50.4634
|
| 106 |
+
S 28.8815 52.5351 50.3876
|
| 107 |
+
S 28.8967 52.5128 50.3259
|
| 108 |
+
S 28.9269 52.4878 50.2729
|
| 109 |
+
S 29.0292 52.4003 50.3010
|
| 110 |
+
S 29.1405 52.3888 50.3134
|
| 111 |
+
S 29.1648 52.4749 50.3415
|
| 112 |
+
S 29.1340 52.6369 50.4212
|
| 113 |
+
S 28.9964 52.7128 50.4230
|
| 114 |
+
S 28.8977 52.7789 50.3247
|
| 115 |
+
S 28.7818 52.7397 50.2714
|
| 116 |
+
S 28.6012 52.7455 50.3741
|
| 117 |
+
S 28.4211 52.7840 50.3844
|
| 118 |
+
S 28.3681 52.8280 50.3682
|
| 119 |
+
S 28.3561 52.8721 50.3095
|
| 120 |
+
S 28.4528 52.9330 50.2361
|
| 121 |
+
S 28.5132 53.0231 50.2735
|
| 122 |
+
S 28.4783 53.1603 50.1605
|
| 123 |
+
S 28.5002 53.2476 50.0959
|
| 124 |
+
S 28.5110 53.3065 50.0861
|
| 125 |
+
S 28.4495 53.3209 50.1904
|
| 126 |
+
S 28.4726 53.3862 50.3225
|
| 127 |
+
S 28.4349 53.4932 50.4449
|
| 128 |
+
S 28.3567 53.5472 50.3921
|
| 129 |
+
S 28.3501 53.5536 50.3763
|
| 130 |
+
S 28.3963 53.5376 50.3751
|
| 131 |
+
S 28.3271 53.5063 50.3136
|
| 132 |
+
S 28.2744 53.4901 50.1846
|
2xbv_ligand_native_386/MCpath48.xyz
ADDED
|
@@ -0,0 +1,163 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
161
|
| 2 |
+
161
|
| 3 |
+
S 31.3874 50.6328 50.6134
|
| 4 |
+
S 31.3736 50.5673 50.5608
|
| 5 |
+
S 31.3740 50.5503 50.5443
|
| 6 |
+
S 31.3952 50.5453 50.6627
|
| 7 |
+
S 31.4173 50.5739 50.6740
|
| 8 |
+
S 31.4502 50.6541 50.6322
|
| 9 |
+
S 31.3988 50.7093 50.6468
|
| 10 |
+
S 31.3673 50.7707 50.6109
|
| 11 |
+
S 31.3763 50.7797 50.5767
|
| 12 |
+
S 31.4231 50.6719 50.5706
|
| 13 |
+
S 31.4269 50.4799 50.6573
|
| 14 |
+
S 31.4720 50.2962 50.6500
|
| 15 |
+
S 31.5199 50.3007 50.5634
|
| 16 |
+
S 31.6875 50.2416 50.5279
|
| 17 |
+
S 31.7905 50.3465 50.4612
|
| 18 |
+
S 31.7888 50.4639 50.4787
|
| 19 |
+
S 31.8044 50.5407 50.5279
|
| 20 |
+
S 31.7753 50.5839 50.6975
|
| 21 |
+
S 31.6636 50.5518 50.6578
|
| 22 |
+
S 31.6494 50.5374 50.6079
|
| 23 |
+
S 31.5922 50.5492 50.5201
|
| 24 |
+
S 31.4925 50.5746 50.4481
|
| 25 |
+
S 31.4937 50.6068 50.3834
|
| 26 |
+
S 31.4747 50.6291 50.3290
|
| 27 |
+
S 31.4550 50.6051 50.3814
|
| 28 |
+
S 31.4692 50.6334 50.5395
|
| 29 |
+
S 31.4446 50.6729 50.5466
|
| 30 |
+
S 31.3446 50.7087 50.6117
|
| 31 |
+
S 31.2757 50.7170 50.6694
|
| 32 |
+
S 31.3294 50.6269 50.6510
|
| 33 |
+
S 31.4268 50.4773 50.6576
|
| 34 |
+
S 31.4706 50.3859 50.7267
|
| 35 |
+
S 31.5256 50.3073 50.6999
|
| 36 |
+
S 31.5556 50.2570 50.5954
|
| 37 |
+
S 31.5395 50.2054 50.4750
|
| 38 |
+
S 31.4915 50.2149 50.4075
|
| 39 |
+
S 31.4112 50.2832 50.3550
|
| 40 |
+
S 31.3491 50.3688 50.3983
|
| 41 |
+
S 31.3403 50.4351 50.4303
|
| 42 |
+
S 31.3450 50.5485 50.4344
|
| 43 |
+
S 31.3428 50.5323 50.4575
|
| 44 |
+
S 31.3850 50.5143 50.4963
|
| 45 |
+
S 31.3996 50.5068 50.5848
|
| 46 |
+
S 31.3886 50.5194 50.5788
|
| 47 |
+
S 31.4028 50.4454 50.4835
|
| 48 |
+
S 31.5657 50.3792 50.5231
|
| 49 |
+
S 31.7276 50.3628 50.5459
|
| 50 |
+
S 31.7686 50.3939 50.4740
|
| 51 |
+
S 31.7266 50.4323 50.4029
|
| 52 |
+
S 31.6493 50.4147 50.4404
|
| 53 |
+
S 31.5444 50.3489 50.5073
|
| 54 |
+
S 31.4714 50.3008 50.5934
|
| 55 |
+
S 31.3391 50.3117 50.6354
|
| 56 |
+
S 31.3134 50.3343 50.6958
|
| 57 |
+
S 31.3540 50.4149 50.7297
|
| 58 |
+
S 31.3404 50.5046 50.6609
|
| 59 |
+
S 31.3629 50.5326 50.6426
|
| 60 |
+
S 31.3476 50.4977 50.5296
|
| 61 |
+
S 31.3021 50.4077 50.3897
|
| 62 |
+
S 31.3271 50.3697 50.2970
|
| 63 |
+
S 31.3635 50.3721 50.3078
|
| 64 |
+
S 31.4184 50.3442 50.3596
|
| 65 |
+
S 31.4426 50.3257 50.3427
|
| 66 |
+
S 31.4489 50.3503 50.3266
|
| 67 |
+
S 31.5516 50.4167 50.3763
|
| 68 |
+
S 31.5791 50.3847 50.4417
|
| 69 |
+
S 31.4857 50.3431 50.4899
|
| 70 |
+
S 31.4298 50.3968 50.6526
|
| 71 |
+
S 31.5104 50.4854 50.6739
|
| 72 |
+
S 31.4945 50.5028 50.5951
|
| 73 |
+
S 31.3588 50.5047 50.6302
|
| 74 |
+
S 31.2846 50.4185 50.6296
|
| 75 |
+
S 31.2984 50.3492 50.5897
|
| 76 |
+
S 31.2866 50.3740 50.5275
|
| 77 |
+
S 31.3027 50.3912 50.5026
|
| 78 |
+
S 31.2974 50.3384 50.4538
|
| 79 |
+
S 31.4204 50.2964 50.4162
|
| 80 |
+
S 31.4732 50.3410 50.4604
|
| 81 |
+
S 31.4376 50.4316 50.4143
|
| 82 |
+
S 31.3679 50.4908 50.3480
|
| 83 |
+
S 31.3166 50.4767 50.3035
|
| 84 |
+
S 31.3232 50.3935 50.3232
|
| 85 |
+
S 31.3314 50.3806 50.3251
|
| 86 |
+
S 31.3325 50.3713 50.3626
|
| 87 |
+
S 31.2983 50.3507 50.4348
|
| 88 |
+
S 31.4071 50.3559 50.4619
|
| 89 |
+
S 31.5358 50.4101 50.3385
|
| 90 |
+
S 31.5370 50.3979 50.2759
|
| 91 |
+
S 31.5116 50.4458 50.3119
|
| 92 |
+
S 31.4896 50.5524 50.4093
|
| 93 |
+
S 31.5275 50.6633 50.4568
|
| 94 |
+
S 31.5762 50.7318 50.4852
|
| 95 |
+
S 31.5774 50.6667 50.5400
|
| 96 |
+
S 31.5502 50.6642 50.5206
|
| 97 |
+
S 31.4927 50.7402 50.4576
|
| 98 |
+
S 31.4712 50.7104 50.4818
|
| 99 |
+
S 31.5401 50.6254 50.5499
|
| 100 |
+
S 31.4856 50.5440 50.6429
|
| 101 |
+
S 31.3766 50.4743 50.6324
|
| 102 |
+
S 31.2939 50.5146 50.6172
|
| 103 |
+
S 31.3517 50.4746 50.6708
|
| 104 |
+
S 31.4738 50.4256 50.6963
|
| 105 |
+
S 31.5486 50.4114 50.6144
|
| 106 |
+
S 31.5502 50.4263 50.5373
|
| 107 |
+
S 31.5323 50.4417 50.5549
|
| 108 |
+
S 31.5478 50.4380 50.4758
|
| 109 |
+
S 31.5374 50.4744 50.3807
|
| 110 |
+
S 31.4380 50.5155 50.3941
|
| 111 |
+
S 31.3032 50.5655 50.4430
|
| 112 |
+
S 31.1481 50.5731 50.4663
|
| 113 |
+
S 30.6285 50.5775 50.4109
|
| 114 |
+
S 29.9371 50.5153 50.3618
|
| 115 |
+
S 29.4004 50.5347 50.2703
|
| 116 |
+
S 29.0503 50.6317 50.1513
|
| 117 |
+
S 28.9912 50.5704 50.1059
|
| 118 |
+
S 29.0366 50.5590 50.1137
|
| 119 |
+
S 29.1746 50.5634 50.0597
|
| 120 |
+
S 29.3109 50.4939 50.0825
|
| 121 |
+
S 29.2491 50.5156 50.0159
|
| 122 |
+
S 29.2339 50.5333 49.9552
|
| 123 |
+
S 29.3078 50.5137 50.0104
|
| 124 |
+
S 29.2388 50.5529 50.0414
|
| 125 |
+
S 29.2022 50.6680 50.0329
|
| 126 |
+
S 29.1334 50.7421 50.0045
|
| 127 |
+
S 29.1302 50.8053 50.0027
|
| 128 |
+
S 29.2067 50.8107 50.0894
|
| 129 |
+
S 29.2729 50.7004 50.1386
|
| 130 |
+
S 29.2400 50.6578 50.2097
|
| 131 |
+
S 29.2336 50.7086 50.3065
|
| 132 |
+
S 29.2495 50.8483 50.3637
|
| 133 |
+
S 29.2573 50.8644 50.3984
|
| 134 |
+
S 29.3109 50.8915 50.3832
|
| 135 |
+
S 29.2553 51.0241 50.2838
|
| 136 |
+
S 29.1913 51.1739 50.2085
|
| 137 |
+
S 29.1758 51.2902 50.1817
|
| 138 |
+
S 29.0299 51.3225 50.2550
|
| 139 |
+
S 28.9231 51.5175 50.2858
|
| 140 |
+
S 28.8353 51.6736 50.3405
|
| 141 |
+
S 28.7109 51.8587 50.3279
|
| 142 |
+
S 28.5864 51.9184 50.2877
|
| 143 |
+
S 28.5294 51.9673 50.2565
|
| 144 |
+
S 28.5595 51.9827 50.1664
|
| 145 |
+
S 28.6667 52.1411 50.1353
|
| 146 |
+
S 28.7354 52.2818 50.2224
|
| 147 |
+
S 28.8773 52.3792 50.3007
|
| 148 |
+
S 28.8683 52.3790 50.3851
|
| 149 |
+
S 28.9113 52.4206 50.4565
|
| 150 |
+
S 28.9771 52.4895 50.5208
|
| 151 |
+
S 28.9557 52.5079 50.5738
|
| 152 |
+
S 28.9005 52.5189 50.6192
|
| 153 |
+
S 28.7980 52.3819 50.5571
|
| 154 |
+
S 28.6816 52.2272 50.4525
|
| 155 |
+
S 28.5177 52.1336 50.3802
|
| 156 |
+
S 28.4706 52.0597 50.3886
|
| 157 |
+
S 28.4994 52.1124 50.4047
|
| 158 |
+
S 28.5678 52.1468 50.3565
|
| 159 |
+
S 28.6895 52.1477 50.2263
|
| 160 |
+
S 28.6899 52.1826 50.1972
|
| 161 |
+
S 28.5584 52.2943 50.2164
|
| 162 |
+
S 28.4379 52.5074 50.1213
|
| 163 |
+
S 28.2684 52.7360 50.0855
|
2xbv_ligand_native_386/MCpath49.xyz
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
101
|
| 2 |
+
101
|
| 3 |
+
S 31.5058 50.4345 50.6089
|
| 4 |
+
S 31.5388 50.4359 50.6314
|
| 5 |
+
S 31.4808 50.4333 50.6851
|
| 6 |
+
S 31.3854 50.4569 50.6494
|
| 7 |
+
S 31.3902 50.4480 50.6083
|
| 8 |
+
S 31.4795 50.4343 50.5819
|
| 9 |
+
S 31.5769 50.4181 50.5926
|
| 10 |
+
S 31.5795 50.3806 50.5315
|
| 11 |
+
S 31.5870 50.3849 50.5030
|
| 12 |
+
S 31.5938 50.3659 50.5544
|
| 13 |
+
S 31.7200 50.3532 50.6305
|
| 14 |
+
S 31.7021 50.3652 50.6629
|
| 15 |
+
S 31.5995 50.4342 50.6440
|
| 16 |
+
S 31.5304 50.4201 50.6175
|
| 17 |
+
S 31.5035 50.4041 50.6550
|
| 18 |
+
S 31.5672 50.3856 50.5726
|
| 19 |
+
S 31.5874 50.4152 50.4721
|
| 20 |
+
S 31.6616 50.4387 50.4418
|
| 21 |
+
S 31.6701 50.4391 50.3086
|
| 22 |
+
S 31.7300 50.4769 50.2241
|
| 23 |
+
S 31.7789 50.4137 50.2715
|
| 24 |
+
S 31.7789 50.4355 50.3980
|
| 25 |
+
S 31.7819 50.4258 50.5394
|
| 26 |
+
S 31.7131 50.3755 50.5991
|
| 27 |
+
S 31.6014 50.3723 50.6780
|
| 28 |
+
S 31.5685 50.4070 50.6588
|
| 29 |
+
S 31.5511 50.3626 50.5722
|
| 30 |
+
S 31.5659 50.3137 50.4578
|
| 31 |
+
S 31.5316 50.4078 50.4634
|
| 32 |
+
S 31.5207 50.5556 50.5172
|
| 33 |
+
S 31.6093 50.5887 50.4973
|
| 34 |
+
S 31.6813 50.5885 50.5024
|
| 35 |
+
S 31.6824 50.5909 50.6349
|
| 36 |
+
S 31.7036 50.5572 50.7602
|
| 37 |
+
S 31.7460 50.5298 50.7811
|
| 38 |
+
S 31.7650 50.5896 50.6826
|
| 39 |
+
S 31.8050 50.6354 50.5509
|
| 40 |
+
S 31.7308 50.5321 50.3750
|
| 41 |
+
S 31.6079 50.4802 50.3927
|
| 42 |
+
S 31.4549 50.5158 50.4123
|
| 43 |
+
S 31.3217 50.6450 50.4311
|
| 44 |
+
S 31.2452 50.7517 50.3880
|
| 45 |
+
S 31.2303 50.8043 50.4552
|
| 46 |
+
S 31.0726 50.7866 50.4810
|
| 47 |
+
S 30.8990 50.7004 50.4542
|
| 48 |
+
S 30.7356 50.6602 50.3791
|
| 49 |
+
S 30.5940 50.6126 50.3413
|
| 50 |
+
S 30.4557 50.5979 50.2548
|
| 51 |
+
S 30.2752 50.6222 50.2273
|
| 52 |
+
S 30.0235 50.6755 50.3023
|
| 53 |
+
S 29.9563 50.6824 50.2723
|
| 54 |
+
S 30.0268 50.7051 50.2178
|
| 55 |
+
S 30.0084 50.7743 50.2332
|
| 56 |
+
S 29.9249 50.7704 50.2824
|
| 57 |
+
S 29.8904 50.7098 50.3424
|
| 58 |
+
S 29.7994 50.7579 50.3471
|
| 59 |
+
S 29.6525 50.7490 50.2889
|
| 60 |
+
S 29.5614 50.7335 50.3269
|
| 61 |
+
S 29.3981 50.7714 50.3735
|
| 62 |
+
S 29.2748 50.8611 50.3088
|
| 63 |
+
S 29.2558 50.9226 50.3007
|
| 64 |
+
S 29.2665 50.8997 50.3372
|
| 65 |
+
S 29.2667 50.8811 50.4017
|
| 66 |
+
S 29.2767 50.7812 50.3588
|
| 67 |
+
S 29.2458 50.6925 50.2717
|
| 68 |
+
S 29.1853 50.6909 50.2006
|
| 69 |
+
S 29.2032 50.7243 50.0447
|
| 70 |
+
S 29.2543 50.7515 50.0187
|
| 71 |
+
S 29.3013 50.7274 50.1110
|
| 72 |
+
S 29.2897 50.6755 50.2347
|
| 73 |
+
S 29.2243 50.6779 50.3052
|
| 74 |
+
S 29.1733 50.7121 50.3366
|
| 75 |
+
S 29.1133 50.7204 50.3767
|
| 76 |
+
S 28.9724 50.7021 50.3944
|
| 77 |
+
S 28.9823 50.6452 50.4564
|
| 78 |
+
S 28.9956 50.5735 50.5204
|
| 79 |
+
S 28.8626 50.6126 50.6737
|
| 80 |
+
S 28.8127 50.6467 50.6850
|
| 81 |
+
S 28.7385 50.6415 50.6539
|
| 82 |
+
S 28.6550 50.6978 50.5857
|
| 83 |
+
S 28.5564 50.7077 50.4614
|
| 84 |
+
S 28.4166 50.6850 50.4611
|
| 85 |
+
S 28.3371 50.5992 50.4191
|
| 86 |
+
S 28.2565 50.5854 50.3114
|
| 87 |
+
S 28.2290 50.6222 50.1697
|
| 88 |
+
S 28.3188 50.6232 50.0610
|
| 89 |
+
S 28.3457 50.5868 50.0353
|
| 90 |
+
S 28.3607 50.5496 50.0665
|
| 91 |
+
S 28.2994 50.5480 50.0969
|
| 92 |
+
S 28.2288 50.5171 50.0551
|
| 93 |
+
S 28.2185 50.4676 50.0389
|
| 94 |
+
S 28.0996 50.4414 50.0447
|
| 95 |
+
S 27.9787 50.4933 50.1023
|
| 96 |
+
S 27.9346 50.5031 50.1202
|
| 97 |
+
S 27.8345 50.4364 50.2097
|
| 98 |
+
S 27.7642 50.3711 50.2440
|
| 99 |
+
S 27.6359 50.3872 50.2882
|
| 100 |
+
S 27.5117 50.4072 50.2932
|
| 101 |
+
S 27.4700 50.4718 50.2812
|
| 102 |
+
S 27.4002 50.5287 50.3566
|
| 103 |
+
S 27.2634 50.4895 50.4428
|
2xbv_ligand_native_386/MCpath5.xyz
ADDED
|
@@ -0,0 +1,212 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
210
|
| 2 |
+
210
|
| 3 |
+
S 31.5317 50.6355 50.8707
|
| 4 |
+
S 31.4170 50.5899 50.7667
|
| 5 |
+
S 31.3180 50.5997 50.7096
|
| 6 |
+
S 31.3239 50.5996 50.6708
|
| 7 |
+
S 31.3726 50.6020 50.5892
|
| 8 |
+
S 31.4134 50.5751 50.5097
|
| 9 |
+
S 31.4671 50.5904 50.5529
|
| 10 |
+
S 31.4901 50.5810 50.6589
|
| 11 |
+
S 31.5456 50.5276 50.7080
|
| 12 |
+
S 31.5183 50.4465 50.7428
|
| 13 |
+
S 31.4307 50.3761 50.7981
|
| 14 |
+
S 31.3784 50.2842 50.8131
|
| 15 |
+
S 31.3098 50.2221 50.8005
|
| 16 |
+
S 31.2759 50.3190 50.7293
|
| 17 |
+
S 31.2638 50.3696 50.6684
|
| 18 |
+
S 31.2531 50.3845 50.6427
|
| 19 |
+
S 31.2331 50.4578 50.6245
|
| 20 |
+
S 31.2325 50.5830 50.5547
|
| 21 |
+
S 31.2955 50.7292 50.4596
|
| 22 |
+
S 31.4356 50.8100 50.3788
|
| 23 |
+
S 31.5822 50.7356 50.3521
|
| 24 |
+
S 31.6891 50.5766 50.3325
|
| 25 |
+
S 31.6932 50.4440 50.4268
|
| 26 |
+
S 31.7022 50.4460 50.4157
|
| 27 |
+
S 31.6641 50.5171 50.4417
|
| 28 |
+
S 31.6418 50.6311 50.4717
|
| 29 |
+
S 31.5912 50.7220 50.5215
|
| 30 |
+
S 31.4913 50.7324 50.5531
|
| 31 |
+
S 31.4524 50.6714 50.6020
|
| 32 |
+
S 31.4158 50.6331 50.6123
|
| 33 |
+
S 31.4224 50.5706 50.4865
|
| 34 |
+
S 31.4480 50.5411 50.3470
|
| 35 |
+
S 31.4535 50.4824 50.2976
|
| 36 |
+
S 31.5598 50.3790 50.2872
|
| 37 |
+
S 31.6830 50.3069 50.3059
|
| 38 |
+
S 31.7419 50.2599 50.3168
|
| 39 |
+
S 31.7528 50.2699 50.3311
|
| 40 |
+
S 31.6823 50.3180 50.3842
|
| 41 |
+
S 31.6776 50.3830 50.4121
|
| 42 |
+
S 31.6283 50.4248 50.4642
|
| 43 |
+
S 31.6411 50.4589 50.4325
|
| 44 |
+
S 31.5939 50.4205 50.3934
|
| 45 |
+
S 31.5258 50.4411 50.4183
|
| 46 |
+
S 31.5151 50.4379 50.5247
|
| 47 |
+
S 31.6297 50.4093 50.5967
|
| 48 |
+
S 31.6303 50.4611 50.6723
|
| 49 |
+
S 31.6183 50.4561 50.6988
|
| 50 |
+
S 31.6181 50.3878 50.6487
|
| 51 |
+
S 31.6030 50.4473 50.6042
|
| 52 |
+
S 31.5604 50.4380 50.6227
|
| 53 |
+
S 31.5014 50.3925 50.5784
|
| 54 |
+
S 31.4217 50.3560 50.5654
|
| 55 |
+
S 31.2999 50.3369 50.5246
|
| 56 |
+
S 31.1168 50.3716 50.4982
|
| 57 |
+
S 30.8685 50.3777 50.5033
|
| 58 |
+
S 30.5461 50.3398 50.4588
|
| 59 |
+
S 30.1980 50.2978 50.3946
|
| 60 |
+
S 30.0214 50.3113 50.3165
|
| 61 |
+
S 29.9224 50.3931 50.2587
|
| 62 |
+
S 29.8334 50.4600 50.2218
|
| 63 |
+
S 29.7674 50.4380 50.2225
|
| 64 |
+
S 29.7000 50.3986 50.2415
|
| 65 |
+
S 29.6580 50.3954 50.2318
|
| 66 |
+
S 29.6117 50.3010 50.2652
|
| 67 |
+
S 29.5289 50.2758 50.1553
|
| 68 |
+
S 29.3525 50.3180 50.0960
|
| 69 |
+
S 29.1871 50.4685 50.1463
|
| 70 |
+
S 29.2126 50.5702 50.0535
|
| 71 |
+
S 29.2696 50.6629 49.9847
|
| 72 |
+
S 29.2682 50.7172 50.0054
|
| 73 |
+
S 29.2657 50.7854 50.0112
|
| 74 |
+
S 29.3206 50.8660 50.0144
|
| 75 |
+
S 29.3365 50.9686 50.0380
|
| 76 |
+
S 29.3030 51.0704 50.0473
|
| 77 |
+
S 29.3564 51.2324 50.0787
|
| 78 |
+
S 29.3989 51.4976 50.0597
|
| 79 |
+
S 29.4423 51.6914 50.0610
|
| 80 |
+
S 29.4005 51.8268 50.1042
|
| 81 |
+
S 29.3832 51.9478 50.0979
|
| 82 |
+
S 29.5092 52.0836 50.0575
|
| 83 |
+
S 29.4945 52.2071 50.0302
|
| 84 |
+
S 29.5218 52.2280 49.9799
|
| 85 |
+
S 29.5996 52.2058 49.8908
|
| 86 |
+
S 29.5914 52.1158 49.8107
|
| 87 |
+
S 29.6272 52.0221 49.7289
|
| 88 |
+
S 29.7395 51.9281 49.5789
|
| 89 |
+
S 29.8135 51.8125 49.4487
|
| 90 |
+
S 29.9127 51.7188 49.3020
|
| 91 |
+
S 29.8597 51.6744 49.2265
|
| 92 |
+
S 29.8542 51.6626 49.2160
|
| 93 |
+
S 29.8752 51.7458 49.1900
|
| 94 |
+
S 29.8778 51.8049 49.1439
|
| 95 |
+
S 29.8220 51.9929 49.0402
|
| 96 |
+
S 29.8395 52.2781 49.0081
|
| 97 |
+
S 29.8300 52.4398 48.9893
|
| 98 |
+
S 29.8331 52.4751 49.0918
|
| 99 |
+
S 29.8923 52.5373 49.0939
|
| 100 |
+
S 29.9613 52.7102 49.0360
|
| 101 |
+
S 30.0012 52.8396 49.0071
|
| 102 |
+
S 29.9687 52.8945 48.9604
|
| 103 |
+
S 29.8666 53.0130 48.9046
|
| 104 |
+
S 29.8368 53.1643 48.7788
|
| 105 |
+
S 29.8555 53.2094 48.6519
|
| 106 |
+
S 29.9211 53.1618 48.5804
|
| 107 |
+
S 29.9589 53.1477 48.4901
|
| 108 |
+
S 29.9397 53.1261 48.4309
|
| 109 |
+
S 29.8993 53.2000 48.3636
|
| 110 |
+
S 29.8693 53.3085 48.2179
|
| 111 |
+
S 29.8267 53.4634 48.0650
|
| 112 |
+
S 29.7969 53.6565 47.9757
|
| 113 |
+
S 29.7959 53.7178 47.9617
|
| 114 |
+
S 29.8142 53.6444 47.8456
|
| 115 |
+
S 29.8182 53.5515 47.8106
|
| 116 |
+
S 29.7665 53.4599 47.7339
|
| 117 |
+
S 29.7075 53.4500 47.5952
|
| 118 |
+
S 29.5337 53.4252 47.4459
|
| 119 |
+
S 29.4583 53.3678 47.3431
|
| 120 |
+
S 29.3883 53.2952 47.2965
|
| 121 |
+
S 29.3912 53.2488 47.2358
|
| 122 |
+
S 29.3795 53.2638 47.3039
|
| 123 |
+
S 29.3942 53.2790 47.4324
|
| 124 |
+
S 29.5623 53.2780 47.5228
|
| 125 |
+
S 29.6420 53.2716 47.5951
|
| 126 |
+
S 29.8167 53.2299 47.5793
|
| 127 |
+
S 29.9496 53.2023 47.5424
|
| 128 |
+
S 30.0133 53.2412 47.4840
|
| 129 |
+
S 29.9342 53.3158 47.4959
|
| 130 |
+
S 29.8756 53.3710 47.4753
|
| 131 |
+
S 29.7257 53.4914 47.4584
|
| 132 |
+
S 29.6632 53.5859 47.4033
|
| 133 |
+
S 29.6379 53.6815 47.3239
|
| 134 |
+
S 29.6708 53.7405 47.2092
|
| 135 |
+
S 29.6151 53.8480 47.1191
|
| 136 |
+
S 29.5628 53.9853 47.0965
|
| 137 |
+
S 29.5762 54.2243 47.1076
|
| 138 |
+
S 29.5373 54.4572 47.0608
|
| 139 |
+
S 29.4952 54.6768 47.1216
|
| 140 |
+
S 29.4723 54.8668 47.1385
|
| 141 |
+
S 29.5447 54.9661 47.0423
|
| 142 |
+
S 29.6446 55.1151 47.0530
|
| 143 |
+
S 29.7340 55.2356 47.0883
|
| 144 |
+
S 29.6809 55.4050 47.1075
|
| 145 |
+
S 29.6469 55.6014 46.9937
|
| 146 |
+
S 29.6035 55.8070 46.8656
|
| 147 |
+
S 29.5856 55.9937 46.7193
|
| 148 |
+
S 29.6001 56.0546 46.6787
|
| 149 |
+
S 29.5215 56.0415 46.7824
|
| 150 |
+
S 29.4107 56.0545 46.8963
|
| 151 |
+
S 29.3001 56.1177 46.9787
|
| 152 |
+
S 29.3447 56.1566 46.9535
|
| 153 |
+
S 29.4021 56.0716 47.0278
|
| 154 |
+
S 29.3670 55.9836 46.9832
|
| 155 |
+
S 29.2789 55.9412 46.9918
|
| 156 |
+
S 29.1445 55.8904 46.9746
|
| 157 |
+
S 29.0126 55.8703 46.8892
|
| 158 |
+
S 29.0052 55.8771 46.7628
|
| 159 |
+
S 28.9587 55.9185 46.6305
|
| 160 |
+
S 28.8687 55.9401 46.5264
|
| 161 |
+
S 28.7578 56.0274 46.4171
|
| 162 |
+
S 28.6674 56.1426 46.4279
|
| 163 |
+
S 28.5877 56.1925 46.4413
|
| 164 |
+
S 28.4795 56.2824 46.4224
|
| 165 |
+
S 28.4828 56.4162 46.3862
|
| 166 |
+
S 28.4476 56.5951 46.3477
|
| 167 |
+
S 28.3650 56.7493 46.3495
|
| 168 |
+
S 28.3400 56.7986 46.3378
|
| 169 |
+
S 28.3471 56.8211 46.4172
|
| 170 |
+
S 28.4300 56.8397 46.4742
|
| 171 |
+
S 28.5096 56.8649 46.4585
|
| 172 |
+
S 28.5459 56.9685 46.3705
|
| 173 |
+
S 28.4921 57.0265 46.2319
|
| 174 |
+
S 28.4183 57.0700 46.1297
|
| 175 |
+
S 28.4571 57.1028 46.0439
|
| 176 |
+
S 28.5852 57.1465 46.0588
|
| 177 |
+
S 28.7459 57.2778 46.0990
|
| 178 |
+
S 28.7965 57.4596 46.1660
|
| 179 |
+
S 28.7279 57.5258 46.2247
|
| 180 |
+
S 28.6026 57.5185 46.2070
|
| 181 |
+
S 28.4779 57.5839 46.1153
|
| 182 |
+
S 28.4445 57.6752 46.0640
|
| 183 |
+
S 28.4172 57.6910 46.0474
|
| 184 |
+
S 28.4202 57.7665 46.0771
|
| 185 |
+
S 28.4607 57.8022 46.0506
|
| 186 |
+
S 28.5899 57.7889 46.0958
|
| 187 |
+
S 28.6569 57.8540 46.2148
|
| 188 |
+
S 28.7578 57.9974 46.2808
|
| 189 |
+
S 28.7976 58.0812 46.3435
|
| 190 |
+
S 28.7249 58.1771 46.3382
|
| 191 |
+
S 28.6613 58.2355 46.3522
|
| 192 |
+
S 28.6214 58.3550 46.3105
|
| 193 |
+
S 28.6156 58.5512 46.3305
|
| 194 |
+
S 28.7484 58.5831 46.3094
|
| 195 |
+
S 28.7760 58.5168 46.2673
|
| 196 |
+
S 28.7397 58.5352 46.2624
|
| 197 |
+
S 28.6710 58.5507 46.2862
|
| 198 |
+
S 28.5886 58.6316 46.3364
|
| 199 |
+
S 28.5407 58.6584 46.3226
|
| 200 |
+
S 28.4591 58.6165 46.4076
|
| 201 |
+
S 28.4219 58.5326 46.5221
|
| 202 |
+
S 28.3536 58.5095 46.6782
|
| 203 |
+
S 28.2603 58.5517 46.7467
|
| 204 |
+
S 28.3314 58.5980 46.7746
|
| 205 |
+
S 28.4278 58.6378 46.7394
|
| 206 |
+
S 28.4670 58.7017 46.7275
|
| 207 |
+
S 28.4447 58.6875 46.6273
|
| 208 |
+
S 28.4707 58.7293 46.5075
|
| 209 |
+
S 28.5112 58.8048 46.4408
|
| 210 |
+
S 28.4496 58.9319 46.3330
|
| 211 |
+
S 28.4120 59.0733 46.3112
|
| 212 |
+
S 28.2719 59.2185 46.2877
|
2xbv_ligand_native_386/MCpath50.xyz
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
101
|
| 2 |
+
101
|
| 3 |
+
S 31.5365 50.3999 50.7662
|
| 4 |
+
S 31.4765 50.3684 50.7673
|
| 5 |
+
S 31.4769 50.3768 50.7543
|
| 6 |
+
S 31.5115 50.4052 50.7089
|
| 7 |
+
S 31.5663 50.4437 50.7399
|
| 8 |
+
S 31.6225 50.5219 50.7066
|
| 9 |
+
S 31.6413 50.5972 50.7010
|
| 10 |
+
S 31.7591 50.5710 50.6288
|
| 11 |
+
S 31.8158 50.4457 50.5529
|
| 12 |
+
S 31.6866 50.3994 50.5284
|
| 13 |
+
S 31.5168 50.4472 50.4930
|
| 14 |
+
S 31.4287 50.4755 50.4403
|
| 15 |
+
S 31.4508 50.4343 50.3102
|
| 16 |
+
S 31.4967 50.4419 50.2448
|
| 17 |
+
S 31.4123 50.4390 50.1628
|
| 18 |
+
S 31.3978 50.4628 50.2033
|
| 19 |
+
S 31.3709 50.4737 50.2502
|
| 20 |
+
S 31.3993 50.5068 50.3208
|
| 21 |
+
S 31.4016 50.6117 50.4626
|
| 22 |
+
S 31.4371 50.6117 50.6394
|
| 23 |
+
S 31.4488 50.6636 50.7985
|
| 24 |
+
S 31.4378 50.7201 50.8867
|
| 25 |
+
S 31.3771 50.7614 50.8360
|
| 26 |
+
S 31.3592 50.7365 50.7816
|
| 27 |
+
S 31.4943 50.7076 50.7402
|
| 28 |
+
S 31.4788 50.6854 50.7009
|
| 29 |
+
S 31.4788 50.6489 50.7294
|
| 30 |
+
S 31.4626 50.6467 50.6878
|
| 31 |
+
S 31.4616 50.6713 50.6170
|
| 32 |
+
S 31.4631 50.6146 50.4497
|
| 33 |
+
S 31.4798 50.5228 50.3438
|
| 34 |
+
S 31.4661 50.3865 50.3843
|
| 35 |
+
S 31.5107 50.3559 50.4046
|
| 36 |
+
S 31.5361 50.3951 50.4751
|
| 37 |
+
S 31.5355 50.4877 50.3774
|
| 38 |
+
S 31.6011 50.4877 50.3145
|
| 39 |
+
S 31.6573 50.4891 50.3507
|
| 40 |
+
S 31.6824 50.5118 50.4175
|
| 41 |
+
S 31.6720 50.5213 50.5190
|
| 42 |
+
S 31.6480 50.5108 50.4930
|
| 43 |
+
S 31.6914 50.4756 50.4316
|
| 44 |
+
S 31.6662 50.4788 50.4270
|
| 45 |
+
S 31.5730 50.5272 50.5127
|
| 46 |
+
S 31.5091 50.5561 50.5417
|
| 47 |
+
S 31.4392 50.5500 50.5804
|
| 48 |
+
S 31.4453 50.5760 50.5391
|
| 49 |
+
S 31.3856 50.6293 50.4931
|
| 50 |
+
S 31.3677 50.6717 50.4929
|
| 51 |
+
S 31.3458 50.7021 50.5797
|
| 52 |
+
S 31.3025 50.6179 50.5721
|
| 53 |
+
S 31.3240 50.6194 50.4877
|
| 54 |
+
S 31.3230 50.6408 50.3946
|
| 55 |
+
S 31.2455 50.7171 50.3734
|
| 56 |
+
S 31.1098 50.7061 50.3727
|
| 57 |
+
S 30.8360 50.7494 50.4026
|
| 58 |
+
S 30.5428 50.8018 50.3987
|
| 59 |
+
S 30.1826 50.9194 50.4124
|
| 60 |
+
S 30.0829 51.0270 50.3547
|
| 61 |
+
S 30.0195 51.1130 50.3108
|
| 62 |
+
S 29.9285 51.2708 50.2212
|
| 63 |
+
S 29.8352 51.4307 50.2634
|
| 64 |
+
S 29.8405 51.5219 50.3458
|
| 65 |
+
S 29.8949 51.6218 50.3246
|
| 66 |
+
S 29.8802 51.6577 50.3453
|
| 67 |
+
S 29.8503 51.5375 50.3030
|
| 68 |
+
S 29.8883 51.4794 50.2385
|
| 69 |
+
S 29.8993 51.5225 50.1436
|
| 70 |
+
S 29.8634 51.5722 50.1107
|
| 71 |
+
S 29.7745 51.5060 50.1773
|
| 72 |
+
S 29.6952 51.4157 50.1775
|
| 73 |
+
S 29.6709 51.4422 50.2824
|
| 74 |
+
S 29.6594 51.4963 50.3169
|
| 75 |
+
S 29.7317 51.5317 50.2979
|
| 76 |
+
S 29.7411 51.4912 50.2788
|
| 77 |
+
S 29.7520 51.4401 50.2936
|
| 78 |
+
S 29.7502 51.4684 50.3531
|
| 79 |
+
S 29.7015 51.4839 50.3379
|
| 80 |
+
S 29.6463 51.5198 50.3047
|
| 81 |
+
S 29.5315 51.5377 50.2996
|
| 82 |
+
S 29.4604 51.5887 50.2622
|
| 83 |
+
S 29.5466 51.6226 50.2377
|
| 84 |
+
S 29.5738 51.6237 50.2923
|
| 85 |
+
S 29.5763 51.6267 50.3433
|
| 86 |
+
S 29.5518 51.5835 50.4320
|
| 87 |
+
S 29.4879 51.5568 50.5602
|
| 88 |
+
S 29.4069 51.5013 50.5507
|
| 89 |
+
S 29.3200 51.4193 50.4876
|
| 90 |
+
S 29.2613 51.2384 50.5239
|
| 91 |
+
S 29.2482 51.2468 50.5218
|
| 92 |
+
S 29.1462 51.1830 50.6207
|
| 93 |
+
S 29.1039 51.1554 50.7675
|
| 94 |
+
S 29.1298 51.1632 50.8604
|
| 95 |
+
S 29.0995 51.2518 50.8717
|
| 96 |
+
S 29.0461 51.3294 50.7669
|
| 97 |
+
S 28.9125 51.3409 50.7123
|
| 98 |
+
S 28.7529 51.3625 50.7536
|
| 99 |
+
S 28.6446 51.3441 50.6468
|
| 100 |
+
S 28.5502 51.2861 50.5968
|
| 101 |
+
S 28.4830 51.1785 50.5377
|
| 102 |
+
S 28.3751 51.1472 50.4653
|
| 103 |
+
S 28.1858 51.2458 50.4424
|
2xbv_ligand_native_386/MCpath6.xyz
ADDED
|
@@ -0,0 +1,109 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
107
|
| 2 |
+
107
|
| 3 |
+
S 31.6226 50.3649 50.6610
|
| 4 |
+
S 31.6276 50.4268 50.6673
|
| 5 |
+
S 31.6155 50.4503 50.6337
|
| 6 |
+
S 31.6648 50.4330 50.6281
|
| 7 |
+
S 31.6931 50.3886 50.6143
|
| 8 |
+
S 31.6156 50.3531 50.5536
|
| 9 |
+
S 31.6532 50.3423 50.4698
|
| 10 |
+
S 31.7630 50.2845 50.4580
|
| 11 |
+
S 31.8059 50.2272 50.4485
|
| 12 |
+
S 31.7402 50.2221 50.5317
|
| 13 |
+
S 31.6597 50.2796 50.6931
|
| 14 |
+
S 31.6122 50.4127 50.7451
|
| 15 |
+
S 31.5899 50.4995 50.7303
|
| 16 |
+
S 31.5530 50.4492 50.6835
|
| 17 |
+
S 31.5592 50.4863 50.6486
|
| 18 |
+
S 31.5532 50.5241 50.7063
|
| 19 |
+
S 31.5352 50.5743 50.6991
|
| 20 |
+
S 31.3924 50.6004 50.6031
|
| 21 |
+
S 31.2423 50.5963 50.5325
|
| 22 |
+
S 31.2147 50.5917 50.4875
|
| 23 |
+
S 31.1772 50.5330 50.4608
|
| 24 |
+
S 31.0505 50.4287 50.4680
|
| 25 |
+
S 31.0477 50.4607 50.3888
|
| 26 |
+
S 30.9905 50.5003 50.3687
|
| 27 |
+
S 30.9372 50.5491 50.3317
|
| 28 |
+
S 30.8770 50.5596 50.4221
|
| 29 |
+
S 30.8090 50.5223 50.5022
|
| 30 |
+
S 30.6941 50.5003 50.4866
|
| 31 |
+
S 30.5999 50.4202 50.4122
|
| 32 |
+
S 30.5434 50.4064 50.3130
|
| 33 |
+
S 30.3730 50.4174 50.2534
|
| 34 |
+
S 30.2231 50.4548 50.2439
|
| 35 |
+
S 30.1925 50.4684 50.3311
|
| 36 |
+
S 30.1832 50.5216 50.3763
|
| 37 |
+
S 30.1109 50.4419 50.3665
|
| 38 |
+
S 30.0733 50.4142 50.3593
|
| 39 |
+
S 30.0978 50.4171 50.3882
|
| 40 |
+
S 30.0730 50.4824 50.4287
|
| 41 |
+
S 30.0542 50.5437 50.4231
|
| 42 |
+
S 30.1137 50.5852 50.4129
|
| 43 |
+
S 30.0934 50.6348 50.4827
|
| 44 |
+
S 30.0013 50.6222 50.4438
|
| 45 |
+
S 29.9885 50.6130 50.3455
|
| 46 |
+
S 29.9517 50.5490 50.2902
|
| 47 |
+
S 29.8604 50.5297 50.1887
|
| 48 |
+
S 29.8319 50.4743 50.1205
|
| 49 |
+
S 29.7707 50.5596 50.1043
|
| 50 |
+
S 29.6687 50.6050 50.0722
|
| 51 |
+
S 29.5859 50.6036 49.9709
|
| 52 |
+
S 29.5251 50.7056 50.0287
|
| 53 |
+
S 29.4735 50.7991 50.1319
|
| 54 |
+
S 29.4119 50.8100 50.2538
|
| 55 |
+
S 29.4181 50.8624 50.3133
|
| 56 |
+
S 29.2735 50.8510 50.3653
|
| 57 |
+
S 29.2050 50.7856 50.4188
|
| 58 |
+
S 29.2122 50.7630 50.4742
|
| 59 |
+
S 29.2920 50.7235 50.4766
|
| 60 |
+
S 29.3795 50.6901 50.4356
|
| 61 |
+
S 29.4039 50.6089 50.4053
|
| 62 |
+
S 29.3170 50.5792 50.3386
|
| 63 |
+
S 29.2560 50.5461 50.3244
|
| 64 |
+
S 29.2415 50.5023 50.3019
|
| 65 |
+
S 29.2362 50.4871 50.3217
|
| 66 |
+
S 29.2551 50.5306 50.3108
|
| 67 |
+
S 29.3286 50.6443 50.2807
|
| 68 |
+
S 29.4094 50.6255 50.1412
|
| 69 |
+
S 29.4908 50.5565 50.0709
|
| 70 |
+
S 29.5153 50.4895 50.1061
|
| 71 |
+
S 29.5008 50.4726 50.1313
|
| 72 |
+
S 29.4681 50.4218 50.1902
|
| 73 |
+
S 29.5233 50.4830 50.2595
|
| 74 |
+
S 29.4070 50.5473 50.4061
|
| 75 |
+
S 29.2430 50.5861 50.4717
|
| 76 |
+
S 29.0570 50.6017 50.5442
|
| 77 |
+
S 29.0433 50.6751 50.5899
|
| 78 |
+
S 28.9115 50.7509 50.6142
|
| 79 |
+
S 28.7831 50.7453 50.6067
|
| 80 |
+
S 28.6786 50.7276 50.6200
|
| 81 |
+
S 28.5709 50.6927 50.4718
|
| 82 |
+
S 28.4186 50.6698 50.4800
|
| 83 |
+
S 28.1764 50.6813 50.4142
|
| 84 |
+
S 28.0800 50.5875 50.2567
|
| 85 |
+
S 28.0731 50.5488 50.1961
|
| 86 |
+
S 28.0172 50.5489 50.1620
|
| 87 |
+
S 27.9772 50.5430 50.1187
|
| 88 |
+
S 28.0134 50.5752 50.1028
|
| 89 |
+
S 28.0221 50.5989 50.1439
|
| 90 |
+
S 27.9481 50.6161 50.2197
|
| 91 |
+
S 27.8780 50.6310 50.2680
|
| 92 |
+
S 27.8261 50.6663 50.2896
|
| 93 |
+
S 27.9458 50.7442 50.2737
|
| 94 |
+
S 28.0764 50.7600 50.2835
|
| 95 |
+
S 28.0888 50.7798 50.3581
|
| 96 |
+
S 28.0849 50.7464 50.4352
|
| 97 |
+
S 28.0448 50.7375 50.6030
|
| 98 |
+
S 27.8948 50.7697 50.7127
|
| 99 |
+
S 27.7145 50.7994 50.6872
|
| 100 |
+
S 27.7028 50.7948 50.6962
|
| 101 |
+
S 27.6834 50.7590 50.6331
|
| 102 |
+
S 27.5638 50.7143 50.5574
|
| 103 |
+
S 27.4890 50.6787 50.5500
|
| 104 |
+
S 27.4058 50.5691 50.5913
|
| 105 |
+
S 27.4616 50.4814 50.5380
|
| 106 |
+
S 27.4728 50.4708 50.4793
|
| 107 |
+
S 27.4441 50.4176 50.5054
|
| 108 |
+
S 27.3528 50.4359 50.5257
|
| 109 |
+
S 27.2521 50.4964 50.5141
|
2xbv_ligand_native_386/MCpath7.xyz
ADDED
|
@@ -0,0 +1,80 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
78
|
| 2 |
+
78
|
| 3 |
+
S 31.6693 50.6251 50.7054
|
| 4 |
+
S 31.5972 50.6080 50.6731
|
| 5 |
+
S 31.5648 50.6013 50.5981
|
| 6 |
+
S 31.5511 50.5574 50.5731
|
| 7 |
+
S 31.4812 50.5649 50.5428
|
| 8 |
+
S 31.4637 50.5898 50.5297
|
| 9 |
+
S 31.4175 50.5660 50.5604
|
| 10 |
+
S 31.4034 50.5215 50.6249
|
| 11 |
+
S 31.4869 50.4088 50.6139
|
| 12 |
+
S 31.5602 50.3866 50.5623
|
| 13 |
+
S 31.5510 50.4613 50.4734
|
| 14 |
+
S 31.5879 50.4983 50.4886
|
| 15 |
+
S 31.6866 50.4679 50.4598
|
| 16 |
+
S 31.7393 50.4252 50.4307
|
| 17 |
+
S 31.7240 50.3776 50.4496
|
| 18 |
+
S 31.6660 50.4030 50.3828
|
| 19 |
+
S 31.6256 50.4553 50.3234
|
| 20 |
+
S 31.6406 50.5216 50.3276
|
| 21 |
+
S 31.6258 50.4722 50.4287
|
| 22 |
+
S 31.5964 50.3841 50.4764
|
| 23 |
+
S 31.6035 50.2895 50.5033
|
| 24 |
+
S 31.6078 50.2527 50.5875
|
| 25 |
+
S 31.5377 50.3375 50.5731
|
| 26 |
+
S 31.4188 50.4125 50.4135
|
| 27 |
+
S 31.3218 50.4551 50.3699
|
| 28 |
+
S 31.3040 50.4462 50.4063
|
| 29 |
+
S 31.2824 50.4072 50.4499
|
| 30 |
+
S 31.2439 50.4258 50.4353
|
| 31 |
+
S 31.2222 50.5828 50.4586
|
| 32 |
+
S 31.1574 50.6489 50.5229
|
| 33 |
+
S 31.0192 50.6721 50.5287
|
| 34 |
+
S 30.8358 50.5861 50.5224
|
| 35 |
+
S 30.7452 50.5284 50.4882
|
| 36 |
+
S 30.6357 50.5196 50.4457
|
| 37 |
+
S 30.5593 50.5038 50.4634
|
| 38 |
+
S 30.4242 50.4845 50.4771
|
| 39 |
+
S 30.2573 50.5301 50.5074
|
| 40 |
+
S 30.1367 50.5179 50.4886
|
| 41 |
+
S 30.0660 50.4725 50.4425
|
| 42 |
+
S 30.0628 50.4304 50.5375
|
| 43 |
+
S 30.0661 50.3715 50.5939
|
| 44 |
+
S 30.0811 50.3700 50.6082
|
| 45 |
+
S 30.1049 50.3757 50.6369
|
| 46 |
+
S 30.0590 50.3578 50.6894
|
| 47 |
+
S 30.0300 50.3704 50.6796
|
| 48 |
+
S 30.0330 50.3736 50.6530
|
| 49 |
+
S 30.0416 50.4408 50.6356
|
| 50 |
+
S 29.9860 50.5061 50.6071
|
| 51 |
+
S 29.9526 50.5543 50.5000
|
| 52 |
+
S 29.8617 50.5909 50.4597
|
| 53 |
+
S 29.8475 50.5674 50.4588
|
| 54 |
+
S 29.8718 50.5348 50.4344
|
| 55 |
+
S 29.8867 50.5317 50.3491
|
| 56 |
+
S 29.8917 50.5608 50.3278
|
| 57 |
+
S 29.8920 50.6081 50.3144
|
| 58 |
+
S 29.8428 50.6436 50.3179
|
| 59 |
+
S 29.8539 50.7009 50.3400
|
| 60 |
+
S 29.7378 50.7642 50.3244
|
| 61 |
+
S 29.6510 50.7962 50.3788
|
| 62 |
+
S 29.5345 50.7567 50.4053
|
| 63 |
+
S 29.3707 50.7201 50.4388
|
| 64 |
+
S 29.1774 50.6516 50.4027
|
| 65 |
+
S 29.0763 50.6266 50.3293
|
| 66 |
+
S 29.0143 50.6485 50.2989
|
| 67 |
+
S 29.0212 50.6182 50.2604
|
| 68 |
+
S 28.9661 50.4968 50.2353
|
| 69 |
+
S 28.9062 50.4622 50.2944
|
| 70 |
+
S 28.9601 50.4373 50.3441
|
| 71 |
+
S 29.0758 50.4019 50.3275
|
| 72 |
+
S 29.0072 50.3433 50.2142
|
| 73 |
+
S 28.9331 50.2794 50.1471
|
| 74 |
+
S 28.8237 50.1422 50.1345
|
| 75 |
+
S 28.7244 50.1403 50.2436
|
| 76 |
+
S 28.5802 50.2340 50.2828
|
| 77 |
+
S 28.4876 50.4188 50.2866
|
| 78 |
+
S 28.3187 50.6052 50.3594
|
| 79 |
+
S 28.2142 50.8078 50.4031
|
| 80 |
+
S 28.0805 50.9871 50.3696
|
2xbv_ligand_native_386/MCpath8.xyz
ADDED
|
@@ -0,0 +1,159 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
157
|
| 2 |
+
157
|
| 3 |
+
S 31.5198 50.4172 50.6456
|
| 4 |
+
S 31.4637 50.4881 50.5675
|
| 5 |
+
S 31.4773 50.6251 50.4888
|
| 6 |
+
S 31.4595 50.6625 50.4947
|
| 7 |
+
S 31.4441 50.6612 50.5190
|
| 8 |
+
S 31.4048 50.6543 50.5191
|
| 9 |
+
S 31.4026 50.6190 50.4957
|
| 10 |
+
S 31.4140 50.5569 50.6000
|
| 11 |
+
S 31.4228 50.5214 50.6145
|
| 12 |
+
S 31.4225 50.3672 50.5170
|
| 13 |
+
S 31.4150 50.3002 50.4771
|
| 14 |
+
S 31.3417 50.2900 50.5257
|
| 15 |
+
S 31.2895 50.2665 50.5963
|
| 16 |
+
S 31.2916 50.2383 50.6635
|
| 17 |
+
S 31.3351 50.3448 50.7451
|
| 18 |
+
S 31.3397 50.5311 50.6878
|
| 19 |
+
S 31.3698 50.6998 50.6197
|
| 20 |
+
S 31.4046 50.7069 50.5810
|
| 21 |
+
S 31.4366 50.7163 50.5666
|
| 22 |
+
S 31.4351 50.7603 50.4798
|
| 23 |
+
S 31.4174 50.7476 50.4784
|
| 24 |
+
S 31.5115 50.7463 50.4526
|
| 25 |
+
S 31.5298 50.7604 50.5201
|
| 26 |
+
S 31.5367 50.6848 50.4948
|
| 27 |
+
S 31.6252 50.5720 50.4393
|
| 28 |
+
S 31.6626 50.5241 50.4538
|
| 29 |
+
S 31.6087 50.4070 50.5254
|
| 30 |
+
S 31.5684 50.3271 50.5263
|
| 31 |
+
S 31.4617 50.3272 50.5541
|
| 32 |
+
S 31.4503 50.3860 50.5644
|
| 33 |
+
S 31.4253 50.4019 50.5072
|
| 34 |
+
S 31.3472 50.3278 50.5329
|
| 35 |
+
S 31.3125 50.2407 50.4900
|
| 36 |
+
S 31.2402 50.2187 50.4588
|
| 37 |
+
S 31.0747 50.2714 50.3972
|
| 38 |
+
S 30.7845 50.3505 50.4011
|
| 39 |
+
S 30.5071 50.4860 50.4619
|
| 40 |
+
S 30.2490 50.5930 50.4905
|
| 41 |
+
S 30.0365 50.6373 50.4440
|
| 42 |
+
S 29.9510 50.6480 50.3637
|
| 43 |
+
S 29.9480 50.6311 50.2190
|
| 44 |
+
S 29.9461 50.5940 50.1613
|
| 45 |
+
S 29.9912 50.5846 50.1184
|
| 46 |
+
S 30.0414 50.5835 50.0620
|
| 47 |
+
S 30.1559 50.6772 50.0269
|
| 48 |
+
S 30.1590 50.6523 50.0695
|
| 49 |
+
S 30.1573 50.6525 50.1531
|
| 50 |
+
S 30.0652 50.5709 50.2252
|
| 51 |
+
S 29.9861 50.6306 50.2211
|
| 52 |
+
S 29.8558 50.7076 50.2918
|
| 53 |
+
S 29.7700 50.7922 50.4032
|
| 54 |
+
S 29.7469 50.8769 50.4678
|
| 55 |
+
S 29.7093 50.9548 50.4536
|
| 56 |
+
S 29.6939 51.0620 50.4650
|
| 57 |
+
S 29.7950 51.2419 50.4508
|
| 58 |
+
S 29.7993 51.4445 50.3843
|
| 59 |
+
S 29.8556 51.5852 50.3242
|
| 60 |
+
S 29.8930 51.6585 50.1927
|
| 61 |
+
S 29.8505 51.7054 50.1387
|
| 62 |
+
S 29.7808 51.7538 50.1123
|
| 63 |
+
S 29.7117 51.8278 50.1497
|
| 64 |
+
S 29.6602 51.8671 50.0999
|
| 65 |
+
S 29.6860 51.9165 50.0348
|
| 66 |
+
S 29.8749 52.0548 50.0259
|
| 67 |
+
S 30.0376 52.1560 50.0679
|
| 68 |
+
S 30.1145 52.1895 50.1012
|
| 69 |
+
S 30.1836 52.1612 50.0690
|
| 70 |
+
S 30.1868 52.1314 50.0434
|
| 71 |
+
S 30.2294 52.1441 50.0198
|
| 72 |
+
S 30.2417 52.1179 50.0288
|
| 73 |
+
S 30.2716 52.0932 50.0764
|
| 74 |
+
S 30.4034 52.0618 50.2934
|
| 75 |
+
S 30.5966 52.1222 50.5022
|
| 76 |
+
S 30.7906 52.1694 50.6575
|
| 77 |
+
S 30.9740 52.2515 50.7490
|
| 78 |
+
S 31.0881 52.2671 50.8063
|
| 79 |
+
S 31.2125 52.2817 50.7216
|
| 80 |
+
S 31.3516 52.3664 50.6830
|
| 81 |
+
S 31.4983 52.4504 50.6264
|
| 82 |
+
S 31.6273 52.4346 50.6067
|
| 83 |
+
S 31.7243 52.3820 50.6858
|
| 84 |
+
S 31.7822 52.3825 50.6368
|
| 85 |
+
S 31.7133 52.4200 50.5569
|
| 86 |
+
S 31.7935 52.5214 50.4597
|
| 87 |
+
S 31.7979 52.6533 50.3001
|
| 88 |
+
S 31.7357 52.6845 50.1768
|
| 89 |
+
S 31.6471 52.7124 50.1634
|
| 90 |
+
S 31.4991 52.8142 50.1229
|
| 91 |
+
S 31.4140 53.0133 50.0890
|
| 92 |
+
S 31.2469 53.1029 50.0738
|
| 93 |
+
S 31.0588 53.2286 50.0785
|
| 94 |
+
S 30.8559 53.3456 50.0383
|
| 95 |
+
S 30.7060 53.4043 50.0752
|
| 96 |
+
S 30.6257 53.4918 50.0367
|
| 97 |
+
S 30.5176 53.5900 50.0117
|
| 98 |
+
S 30.4144 53.6647 49.9440
|
| 99 |
+
S 30.3202 53.6844 49.8214
|
| 100 |
+
S 30.2739 53.7713 49.6784
|
| 101 |
+
S 30.2578 53.8697 49.5150
|
| 102 |
+
S 30.1969 53.8729 49.4377
|
| 103 |
+
S 30.2513 53.8450 49.4011
|
| 104 |
+
S 30.3570 53.8581 49.3604
|
| 105 |
+
S 30.4320 53.8215 49.3821
|
| 106 |
+
S 30.3629 53.7537 49.3508
|
| 107 |
+
S 30.3178 53.8388 49.2727
|
| 108 |
+
S 30.2850 53.9848 49.1884
|
| 109 |
+
S 30.3062 54.1530 49.1842
|
| 110 |
+
S 30.3491 54.2320 49.3246
|
| 111 |
+
S 30.4692 54.2716 49.5080
|
| 112 |
+
S 30.5469 54.3786 49.6082
|
| 113 |
+
S 30.6126 54.5271 49.6431
|
| 114 |
+
S 30.7482 54.4981 49.5537
|
| 115 |
+
S 30.7952 54.4736 49.5378
|
| 116 |
+
S 30.7866 54.5331 49.6061
|
| 117 |
+
S 30.7339 54.6979 49.6133
|
| 118 |
+
S 30.7422 54.8549 49.5049
|
| 119 |
+
S 30.6805 54.8244 49.4196
|
| 120 |
+
S 30.5797 54.8321 49.3497
|
| 121 |
+
S 30.5264 54.7712 49.3756
|
| 122 |
+
S 30.4316 54.6956 49.3766
|
| 123 |
+
S 30.3636 54.7131 49.2673
|
| 124 |
+
S 30.4676 54.6956 49.1738
|
| 125 |
+
S 30.5316 54.6401 49.1474
|
| 126 |
+
S 30.4975 54.5754 49.1892
|
| 127 |
+
S 30.5432 54.6597 49.2380
|
| 128 |
+
S 30.5738 54.7575 49.2877
|
| 129 |
+
S 30.5674 54.7338 49.2568
|
| 130 |
+
S 30.4891 54.7382 49.1704
|
| 131 |
+
S 30.4629 54.7386 49.0534
|
| 132 |
+
S 30.4106 54.7746 49.0308
|
| 133 |
+
S 30.2991 54.7811 49.0477
|
| 134 |
+
S 30.1777 54.8584 49.0771
|
| 135 |
+
S 30.0062 55.0244 49.1117
|
| 136 |
+
S 29.8258 55.1716 49.0220
|
| 137 |
+
S 29.6036 55.3180 48.9097
|
| 138 |
+
S 29.4912 55.4155 48.8475
|
| 139 |
+
S 29.3569 55.4457 48.7391
|
| 140 |
+
S 29.3213 55.5050 48.6230
|
| 141 |
+
S 29.2142 55.5261 48.5586
|
| 142 |
+
S 29.1909 55.5422 48.5009
|
| 143 |
+
S 29.1428 55.4313 48.5073
|
| 144 |
+
S 29.0503 55.2966 48.5208
|
| 145 |
+
S 28.9252 55.1903 48.5779
|
| 146 |
+
S 28.8059 55.1138 48.5312
|
| 147 |
+
S 28.7381 55.0053 48.4912
|
| 148 |
+
S 28.7048 54.9816 48.4214
|
| 149 |
+
S 28.6937 54.9651 48.3628
|
| 150 |
+
S 28.5855 54.9499 48.3350
|
| 151 |
+
S 28.4736 54.8789 48.2749
|
| 152 |
+
S 28.3828 54.8818 48.2141
|
| 153 |
+
S 28.4006 54.9629 48.1628
|
| 154 |
+
S 28.4116 55.0291 48.2183
|
| 155 |
+
S 28.4017 55.0834 48.2411
|
| 156 |
+
S 28.3729 55.2529 48.2257
|
| 157 |
+
S 28.3647 55.4488 48.2053
|
| 158 |
+
S 28.3079 55.6361 48.2438
|
| 159 |
+
S 28.2502 55.7971 48.2684
|