Datasets:

ArXiv:
bgalang commited on
Commit
bfe3b12
·
verified ·
1 Parent(s): d1f8b0e

Upload folder using huggingface_hub

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. .gitattributes +51 -0
  2. 5eqy_ligand_70_209_dock2/MCpath1.xyz +130 -0
  3. 5eqy_ligand_70_209_dock2/MCpath10.xyz +127 -0
  4. 5eqy_ligand_70_209_dock2/MCpath11.xyz +85 -0
  5. 5eqy_ligand_70_209_dock2/MCpath12.xyz +181 -0
  6. 5eqy_ligand_70_209_dock2/MCpath13.xyz +107 -0
  7. 5eqy_ligand_70_209_dock2/MCpath14.xyz +164 -0
  8. 5eqy_ligand_70_209_dock2/MCpath15.xyz +113 -0
  9. 5eqy_ligand_70_209_dock2/MCpath16.xyz +198 -0
  10. 5eqy_ligand_70_209_dock2/MCpath17.xyz +241 -0
  11. 5eqy_ligand_70_209_dock2/MCpath18.xyz +135 -0
  12. 5eqy_ligand_70_209_dock2/MCpath19.xyz +179 -0
  13. 5eqy_ligand_70_209_dock2/MCpath2.xyz +127 -0
  14. 5eqy_ligand_70_209_dock2/MCpath20.xyz +138 -0
  15. 5eqy_ligand_70_209_dock2/MCpath21.xyz +157 -0
  16. 5eqy_ligand_70_209_dock2/MCpath22.xyz +153 -0
  17. 5eqy_ligand_70_209_dock2/MCpath23.xyz +130 -0
  18. 5eqy_ligand_70_209_dock2/MCpath24.xyz +126 -0
  19. 5eqy_ligand_70_209_dock2/MCpath25.xyz +123 -0
  20. 5eqy_ligand_70_209_dock2/MCpath26.xyz +99 -0
  21. 5eqy_ligand_70_209_dock2/MCpath27.xyz +579 -0
  22. 5eqy_ligand_70_209_dock2/MCpath28.xyz +167 -0
  23. 5eqy_ligand_70_209_dock2/MCpath29.xyz +111 -0
  24. 5eqy_ligand_70_209_dock2/MCpath3.xyz +134 -0
  25. 5eqy_ligand_70_209_dock2/MCpath30.xyz +130 -0
  26. 5eqy_ligand_70_209_dock2/MCpath31.xyz +138 -0
  27. 5eqy_ligand_70_209_dock2/MCpath32.xyz +174 -0
  28. 5eqy_ligand_70_209_dock2/MCpath33.xyz +62 -0
  29. 5eqy_ligand_70_209_dock2/MCpath34.xyz +123 -0
  30. 5eqy_ligand_70_209_dock2/MCpath35.xyz +128 -0
  31. 5eqy_ligand_70_209_dock2/MCpath36.xyz +272 -0
  32. 5eqy_ligand_70_209_dock2/MCpath37.xyz +94 -0
  33. 5eqy_ligand_70_209_dock2/MCpath38.xyz +127 -0
  34. 5eqy_ligand_70_209_dock2/MCpath39.xyz +95 -0
  35. 5eqy_ligand_70_209_dock2/MCpath4.xyz +124 -0
  36. 5eqy_ligand_70_209_dock2/MCpath40.xyz +99 -0
  37. 5eqy_ligand_70_209_dock2/MCpath41.xyz +155 -0
  38. 5eqy_ligand_70_209_dock2/MCpath42.xyz +142 -0
  39. 5eqy_ligand_70_209_dock2/MCpath43.xyz +144 -0
  40. 5eqy_ligand_70_209_dock2/MCpath44.xyz +108 -0
  41. 5eqy_ligand_70_209_dock2/MCpath45.xyz +145 -0
  42. 5eqy_ligand_70_209_dock2/MCpath46.xyz +133 -0
  43. 5eqy_ligand_70_209_dock2/MCpath47.xyz +135 -0
  44. 5eqy_ligand_70_209_dock2/MCpath48.xyz +125 -0
  45. 5eqy_ligand_70_209_dock2/MCpath49.xyz +123 -0
  46. 5eqy_ligand_70_209_dock2/MCpath5.xyz +185 -0
  47. 5eqy_ligand_70_209_dock2/MCpath50.xyz +105 -0
  48. 5eqy_ligand_70_209_dock2/MCpath6.xyz +142 -0
  49. 5eqy_ligand_70_209_dock2/MCpath7.xyz +151 -0
  50. 5eqy_ligand_70_209_dock2/MCpath8.xyz +168 -0
.gitattributes CHANGED
@@ -4469,3 +4469,54 @@
4469
  3utu_ligand_64_195_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
4470
  3utu_ligand_64_195_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
4471
  3utu_ligand_64_195_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
4469
  3utu_ligand_64_195_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
4470
  3utu_ligand_64_195_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
4471
  3utu_ligand_64_195_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
4472
+ 5eqy_ligand_70_209_dock2/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
4473
+ 5eqy_ligand_70_209_dock2/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
4474
+ 5eqy_ligand_70_209_dock2/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
4475
+ 5eqy_ligand_70_209_dock2/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
4476
+ 5eqy_ligand_70_209_dock2/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
4477
+ 5eqy_ligand_70_209_dock2/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
4478
+ 5eqy_ligand_70_209_dock2/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
4479
+ 5eqy_ligand_70_209_dock2/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
4480
+ 5eqy_ligand_70_209_dock2/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
4481
+ 5eqy_ligand_70_209_dock2/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
4482
+ 5eqy_ligand_70_209_dock2/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
4483
+ 5eqy_ligand_70_209_dock2/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
4484
+ 5eqy_ligand_70_209_dock2/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
4485
+ 5eqy_ligand_70_209_dock2/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
4486
+ 5eqy_ligand_70_209_dock2/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
4487
+ 5eqy_ligand_70_209_dock2/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
4488
+ 5eqy_ligand_70_209_dock2/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
4489
+ 5eqy_ligand_70_209_dock2/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
4490
+ 5eqy_ligand_70_209_dock2/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
4491
+ 5eqy_ligand_70_209_dock2/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
4492
+ 5eqy_ligand_70_209_dock2/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
4493
+ 5eqy_ligand_70_209_dock2/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
4494
+ 5eqy_ligand_70_209_dock2/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
4495
+ 5eqy_ligand_70_209_dock2/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
4496
+ 5eqy_ligand_70_209_dock2/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
4497
+ 5eqy_ligand_70_209_dock2/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
4498
+ 5eqy_ligand_70_209_dock2/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
4499
+ 5eqy_ligand_70_209_dock2/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
4500
+ 5eqy_ligand_70_209_dock2/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
4501
+ 5eqy_ligand_70_209_dock2/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
4502
+ 5eqy_ligand_70_209_dock2/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
4503
+ 5eqy_ligand_70_209_dock2/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
4504
+ 5eqy_ligand_70_209_dock2/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
4505
+ 5eqy_ligand_70_209_dock2/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
4506
+ 5eqy_ligand_70_209_dock2/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
4507
+ 5eqy_ligand_70_209_dock2/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
4508
+ 5eqy_ligand_70_209_dock2/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
4509
+ 5eqy_ligand_70_209_dock2/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
4510
+ 5eqy_ligand_70_209_dock2/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
4511
+ 5eqy_ligand_70_209_dock2/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
4512
+ 5eqy_ligand_70_209_dock2/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
4513
+ 5eqy_ligand_70_209_dock2/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
4514
+ 5eqy_ligand_70_209_dock2/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
4515
+ 5eqy_ligand_70_209_dock2/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
4516
+ 5eqy_ligand_70_209_dock2/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
4517
+ 5eqy_ligand_70_209_dock2/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
4518
+ 5eqy_ligand_70_209_dock2/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
4519
+ 5eqy_ligand_70_209_dock2/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
4520
+ 5eqy_ligand_70_209_dock2/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
4521
+ 5eqy_ligand_70_209_dock2/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
4522
+ 5eqy_ligand_70_209_dock2/system.pdb filter=lfs diff=lfs merge=lfs -text
5eqy_ligand_70_209_dock2/MCpath1.xyz ADDED
@@ -0,0 +1,130 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 128
2
+ 128
3
+ S 53.0819 92.4414 67.7866
4
+ S 53.0138 92.4774 67.8397
5
+ S 52.9036 92.4581 67.9398
6
+ S 52.8001 92.4136 67.9876
7
+ S 52.8002 92.4081 68.1295
8
+ S 52.7896 92.3391 68.2402
9
+ S 52.7458 92.2766 68.2539
10
+ S 52.7454 92.2363 68.3465
11
+ S 52.7426 92.3103 68.4337
12
+ S 52.7568 92.3392 68.4892
13
+ S 52.6839 92.3141 68.4759
14
+ S 52.5889 92.2865 68.4015
15
+ S 52.5147 92.2772 68.3389
16
+ S 52.4511 92.2584 68.2399
17
+ S 52.3564 92.3192 68.0880
18
+ S 52.2351 92.4580 68.0371
19
+ S 52.0842 92.6106 68.0432
20
+ S 51.9716 92.7361 67.9936
21
+ S 51.9068 92.7980 67.9282
22
+ S 51.9259 92.9387 67.8078
23
+ S 51.9173 93.1173 67.6478
24
+ S 51.9360 93.3369 67.3859
25
+ S 51.8782 93.5751 67.1862
26
+ S 51.7761 93.7002 67.0487
27
+ S 51.7271 93.6723 66.9161
28
+ S 51.5740 93.5730 66.8071
29
+ S 51.4114 93.5235 66.6726
30
+ S 51.4189 93.5645 66.6209
31
+ S 51.5267 93.5753 66.5999
32
+ S 51.5496 93.5230 66.6252
33
+ S 51.5150 93.4572 66.6402
34
+ S 51.4322 93.4187 66.6208
35
+ S 51.3736 93.4523 66.6102
36
+ S 51.3984 93.4906 66.5685
37
+ S 51.4442 93.4531 66.4665
38
+ S 51.5199 93.4911 66.3669
39
+ S 51.5312 93.5794 66.3341
40
+ S 51.5369 93.6950 66.4171
41
+ S 51.6221 93.8293 66.5393
42
+ S 51.6723 94.0058 66.6080
43
+ S 51.7156 94.1457 66.4951
44
+ S 51.7456 94.1603 66.4013
45
+ S 51.7765 94.1442 66.3521
46
+ S 51.7233 94.2355 66.3272
47
+ S 51.7145 94.4030 66.2969
48
+ S 51.6866 94.5789 66.2720
49
+ S 51.5915 94.7503 66.2369
50
+ S 51.4381 94.8427 66.2336
51
+ S 51.3681 94.9698 66.1212
52
+ S 51.4346 95.1699 65.9364
53
+ S 51.5694 95.3217 65.7063
54
+ S 51.6225 95.4553 65.4449
55
+ S 51.6523 95.6097 65.2119
56
+ S 51.5874 95.7066 65.0732
57
+ S 51.4180 95.6823 64.9872
58
+ S 51.3606 95.6450 64.8753
59
+ S 51.5404 95.5575 64.7305
60
+ S 51.7556 95.4949 64.6173
61
+ S 51.8555 95.4605 64.5889
62
+ S 51.8919 95.4864 64.5805
63
+ S 51.8348 95.5119 64.5695
64
+ S 51.7316 95.5496 64.5533
65
+ S 51.5800 95.6388 64.5060
66
+ S 51.4613 95.7239 64.4585
67
+ S 51.4313 95.7881 64.3485
68
+ S 51.4569 95.8543 64.2787
69
+ S 51.5286 95.8389 64.3596
70
+ S 51.6678 95.8168 64.4510
71
+ S 51.7881 95.8954 64.5094
72
+ S 51.7720 95.9896 64.6164
73
+ S 51.6886 96.0893 64.6707
74
+ S 51.7387 96.2080 64.5633
75
+ S 51.8173 96.2761 64.4470
76
+ S 51.8266 96.2693 64.2834
77
+ S 51.8960 96.2988 64.1226
78
+ S 52.0496 96.4520 64.0244
79
+ S 52.1531 96.6680 63.9786
80
+ S 52.2382 96.7798 63.9011
81
+ S 52.2452 96.8166 63.8649
82
+ S 52.2951 96.8639 63.8073
83
+ S 52.2984 96.8752 63.6960
84
+ S 52.1834 96.9134 63.6629
85
+ S 52.0863 96.8924 63.6440
86
+ S 51.9795 96.9127 63.4941
87
+ S 51.8472 96.9192 63.3305
88
+ S 51.7851 96.9750 63.2873
89
+ S 51.7467 97.0165 63.3044
90
+ S 51.6956 97.0156 63.2201
91
+ S 51.5938 97.0665 63.1147
92
+ S 51.5336 97.1530 63.0804
93
+ S 51.5088 97.2075 63.0321
94
+ S 51.4402 97.2770 63.0201
95
+ S 51.4234 97.2611 63.0231
96
+ S 51.4251 97.2874 63.0405
97
+ S 51.3315 97.4158 63.1067
98
+ S 51.2966 97.6002 63.1649
99
+ S 51.3551 97.8394 63.2087
100
+ S 51.4355 97.9712 63.2123
101
+ S 51.5369 97.9981 63.1925
102
+ S 51.5673 97.9514 63.2208
103
+ S 51.5057 97.9617 63.2425
104
+ S 51.4423 98.0400 63.2355
105
+ S 51.3326 98.1247 63.1781
106
+ S 51.3210 98.2038 63.0350
107
+ S 51.3774 98.3417 62.8506
108
+ S 51.4073 98.4876 62.5677
109
+ S 51.4037 98.5267 62.2571
110
+ S 51.3054 98.5624 61.9918
111
+ S 51.2509 98.6214 61.7377
112
+ S 51.3392 98.6933 61.5950
113
+ S 51.4375 98.7894 61.4620
114
+ S 51.4993 98.8936 61.3950
115
+ S 51.6195 98.9374 61.4246
116
+ S 51.7113 98.9807 61.5239
117
+ S 51.7492 98.9233 61.5568
118
+ S 51.7677 98.8930 61.6621
119
+ S 51.7993 98.9488 61.7822
120
+ S 51.7844 99.0493 61.8370
121
+ S 51.7139 99.1952 61.8943
122
+ S 51.5855 99.2934 61.9353
123
+ S 51.4715 99.4087 61.7840
124
+ S 51.4418 99.5201 61.5759
125
+ S 51.4357 99.7073 61.4463
126
+ S 51.3391 99.8934 61.3508
127
+ S 51.2615 100.0795 61.2658
128
+ S 51.2008 100.2933 61.2452
129
+ S 51.1644 100.5125 61.3181
130
+ S 51.0779 100.5943 61.3956
5eqy_ligand_70_209_dock2/MCpath10.xyz ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 125
2
+ 125
3
+ S 53.1141 92.4685 67.2718
4
+ S 53.0567 92.5020 67.2945
5
+ S 53.0386 92.4825 67.3801
6
+ S 52.9898 92.5056 67.4835
7
+ S 52.9826 92.6092 67.5714
8
+ S 52.9384 92.6405 67.6241
9
+ S 52.8550 92.6559 67.6687
10
+ S 52.8126 92.6321 67.6903
11
+ S 52.8020 92.6120 67.6400
12
+ S 52.7566 92.6002 67.5814
13
+ S 52.6759 92.6341 67.5108
14
+ S 52.5884 92.6872 67.4987
15
+ S 52.6150 92.6961 67.5264
16
+ S 52.7204 92.6902 67.5686
17
+ S 52.8290 92.6434 67.5734
18
+ S 52.8801 92.6059 67.5723
19
+ S 52.8458 92.5787 67.5562
20
+ S 52.8302 92.5598 67.5063
21
+ S 52.7995 92.5452 67.4591
22
+ S 52.7597 92.6224 67.4063
23
+ S 52.7141 92.7251 67.3369
24
+ S 52.6708 92.8849 67.2674
25
+ S 52.6172 93.1656 67.1727
26
+ S 52.5388 93.4600 67.1638
27
+ S 52.4981 93.7403 67.1470
28
+ S 52.5618 93.8573 67.0888
29
+ S 52.6847 93.8668 66.9901
30
+ S 52.6572 93.8762 66.9760
31
+ S 52.5863 93.8119 66.9813
32
+ S 52.5886 93.6715 66.9784
33
+ S 52.6340 93.5715 67.0734
34
+ S 52.6330 93.5269 67.1204
35
+ S 52.5024 93.5191 67.1913
36
+ S 52.3332 93.5358 67.2167
37
+ S 52.2682 93.5393 67.1932
38
+ S 52.2796 93.5787 67.2551
39
+ S 52.2427 93.5792 67.3290
40
+ S 52.2339 93.5233 67.2943
41
+ S 52.3303 93.6131 67.2877
42
+ S 52.3953 93.7692 67.2536
43
+ S 52.4297 93.9379 67.1494
44
+ S 52.4189 94.1437 66.9972
45
+ S 52.3665 94.2809 66.7806
46
+ S 52.3666 94.4081 66.5134
47
+ S 52.3613 94.6020 66.3057
48
+ S 52.3953 94.8325 66.0704
49
+ S 52.4819 94.8281 65.8248
50
+ S 52.4851 94.7183 65.5698
51
+ S 52.4165 94.6139 65.3675
52
+ S 52.3904 94.6474 65.1996
53
+ S 52.3909 94.7160 65.0187
54
+ S 52.3985 94.8917 64.8435
55
+ S 52.4570 95.0276 64.7149
56
+ S 52.4340 95.0384 64.6365
57
+ S 52.3979 95.0288 64.5428
58
+ S 52.3463 95.0049 64.5148
59
+ S 52.3129 94.9141 64.5546
60
+ S 52.2969 94.9154 64.6013
61
+ S 52.2950 94.9973 64.6494
62
+ S 52.3194 95.0560 64.6606
63
+ S 52.4285 95.1299 64.6749
64
+ S 52.6002 95.2052 64.6858
65
+ S 52.7747 95.2609 64.6168
66
+ S 52.8075 95.3688 64.5400
67
+ S 52.7456 95.5672 64.4867
68
+ S 52.6368 95.7872 64.4128
69
+ S 52.5973 95.9580 64.3956
70
+ S 52.5974 96.0948 64.3011
71
+ S 52.6010 96.2504 64.1775
72
+ S 52.6112 96.5157 64.1729
73
+ S 52.6260 96.6873 64.1199
74
+ S 52.6005 96.8160 64.1040
75
+ S 52.4717 96.8158 64.1432
76
+ S 52.3111 96.7560 64.1411
77
+ S 52.2542 96.6382 64.1859
78
+ S 52.3143 96.6251 64.2998
79
+ S 52.3430 96.6082 64.3472
80
+ S 52.4027 96.6507 64.3762
81
+ S 52.4866 96.6785 64.3824
82
+ S 52.4775 96.6423 64.3653
83
+ S 52.3502 96.5753 64.3418
84
+ S 52.2506 96.5945 64.3661
85
+ S 52.2249 96.6941 64.4543
86
+ S 52.2519 96.7951 64.5681
87
+ S 52.2743 96.9462 64.6508
88
+ S 52.3276 97.0467 64.6335
89
+ S 52.3741 97.2239 64.5363
90
+ S 52.3321 97.3273 64.3288
91
+ S 52.2776 97.4133 64.0943
92
+ S 52.3222 97.5922 63.9719
93
+ S 52.3799 97.7860 63.8741
94
+ S 52.4562 97.9554 63.7407
95
+ S 52.5787 97.9648 63.5268
96
+ S 52.6101 98.0056 63.3686
97
+ S 52.5953 98.0745 63.2291
98
+ S 52.5013 98.1629 63.0979
99
+ S 52.3973 98.2889 63.0027
100
+ S 52.3348 98.5089 62.9144
101
+ S 52.2813 98.7014 62.7381
102
+ S 52.2612 98.7693 62.5447
103
+ S 52.3318 98.7589 62.4539
104
+ S 52.3804 98.7278 62.3936
105
+ S 52.3512 98.6862 62.2894
106
+ S 52.3330 98.6747 62.1606
107
+ S 52.3591 98.7275 62.0630
108
+ S 52.4078 98.7735 62.0069
109
+ S 52.5385 98.8044 61.9108
110
+ S 52.6645 98.8907 61.8283
111
+ S 52.7491 98.9661 61.7936
112
+ S 52.8358 99.1154 61.7343
113
+ S 52.9323 99.1856 61.5732
114
+ S 52.9550 99.1825 61.3978
115
+ S 52.9921 99.1612 61.2376
116
+ S 52.9644 99.0982 61.1409
117
+ S 52.8992 99.0581 61.1503
118
+ S 52.8715 99.1005 61.1696
119
+ S 52.8405 99.2201 61.1477
120
+ S 52.7321 99.3832 61.1257
121
+ S 52.6078 99.5962 61.1438
122
+ S 52.5893 99.7943 61.1842
123
+ S 52.6297 99.9364 61.2190
124
+ S 52.6144 100.0755 61.2189
125
+ S 52.4325 100.2015 61.1923
126
+ S 52.2769 100.4282 61.1999
127
+ S 52.1732 100.6944 61.2688
5eqy_ligand_70_209_dock2/MCpath11.xyz ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 83
2
+ 83
3
+ S 53.0036 92.4502 67.5824
4
+ S 52.9601 92.4453 67.5894
5
+ S 52.9410 92.5344 67.5898
6
+ S 52.9351 92.6288 67.6583
7
+ S 52.9518 92.6413 67.7607
8
+ S 52.9762 92.5440 67.8400
9
+ S 52.9200 92.4389 67.8200
10
+ S 52.8374 92.3904 67.7979
11
+ S 52.6604 92.4004 67.7959
12
+ S 52.5156 92.3811 67.8260
13
+ S 52.3270 92.3560 67.7976
14
+ S 52.2374 92.3886 67.7634
15
+ S 52.2292 92.4316 67.6987
16
+ S 52.1861 92.4240 67.5483
17
+ S 52.1963 92.4515 67.3834
18
+ S 52.2872 92.5629 67.3837
19
+ S 52.3651 92.6585 67.4321
20
+ S 52.3600 92.6537 67.4081
21
+ S 52.3887 92.6599 67.3429
22
+ S 52.4914 92.7946 67.3637
23
+ S 52.5062 92.9608 67.4210
24
+ S 52.5502 93.0883 67.5337
25
+ S 52.5628 93.2771 67.5298
26
+ S 52.5703 93.4839 67.4439
27
+ S 52.6186 93.7210 67.3438
28
+ S 52.6151 93.9778 67.2618
29
+ S 52.5971 94.1213 67.2009
30
+ S 52.6636 94.1221 67.0749
31
+ S 52.6802 94.0693 67.0111
32
+ S 52.7586 93.9881 66.9641
33
+ S 52.9048 93.8807 66.9191
34
+ S 53.0173 93.7756 66.7957
35
+ S 53.0136 93.6445 66.7063
36
+ S 52.9823 93.5648 66.5471
37
+ S 52.9189 93.5021 66.3248
38
+ S 52.7673 93.5584 66.0557
39
+ S 52.5340 93.6559 65.8149
40
+ S 52.3253 93.7705 65.7175
41
+ S 52.1345 93.8670 65.7477
42
+ S 51.9639 93.8836 65.8189
43
+ S 51.8522 93.8433 65.8780
44
+ S 51.8158 93.9049 65.8775
45
+ S 51.8434 93.9281 65.7777
46
+ S 51.8745 93.9476 65.7187
47
+ S 51.7621 94.0088 65.6845
48
+ S 51.5755 94.1224 65.7150
49
+ S 51.4550 94.2229 65.7133
50
+ S 51.5322 94.3299 65.6562
51
+ S 51.6734 94.3675 65.5836
52
+ S 51.8524 94.4069 65.5071
53
+ S 51.9183 94.4471 65.4381
54
+ S 51.9415 94.4254 65.3425
55
+ S 51.8713 94.3972 65.1852
56
+ S 51.7652 94.3523 65.0636
57
+ S 51.6057 94.3075 64.9683
58
+ S 51.4726 94.2762 64.9313
59
+ S 51.4505 94.3862 64.8751
60
+ S 51.3863 94.5334 64.8101
61
+ S 51.2676 94.6364 64.7368
62
+ S 51.2644 94.6550 64.5563
63
+ S 51.3234 94.7079 64.4241
64
+ S 51.2973 94.7904 64.2803
65
+ S 51.2464 94.9030 64.0868
66
+ S 51.1128 95.1043 63.9582
67
+ S 51.0655 95.3095 63.8683
68
+ S 51.0353 95.4884 63.8367
69
+ S 50.9584 95.6319 63.8546
70
+ S 50.8371 95.6774 63.9876
71
+ S 50.7166 95.6210 64.1048
72
+ S 50.5598 95.6338 64.1439
73
+ S 50.4342 95.7412 64.1706
74
+ S 50.3333 95.8531 64.2371
75
+ S 50.2813 96.0393 64.2661
76
+ S 50.2157 96.1974 64.1361
77
+ S 50.1594 96.3379 64.0060
78
+ S 50.0221 96.4299 63.8738
79
+ S 49.8565 96.4282 63.7357
80
+ S 49.7490 96.4252 63.6590
81
+ S 49.7850 96.4811 63.5744
82
+ S 49.7928 96.5904 63.4762
83
+ S 49.7333 96.7443 63.3505
84
+ S 49.6521 96.8641 63.1755
85
+ S 49.5691 96.9795 62.9907
5eqy_ligand_70_209_dock2/MCpath12.xyz ADDED
@@ -0,0 +1,181 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 179
2
+ 179
3
+ S 53.0699 92.4394 67.0162
4
+ S 53.0706 92.4039 67.0394
5
+ S 53.0769 92.4742 67.0678
6
+ S 53.1308 92.6121 67.1697
7
+ S 53.2362 92.7195 67.2514
8
+ S 53.3272 92.7415 67.2762
9
+ S 53.3533 92.8230 67.2729
10
+ S 53.4335 92.9453 67.2145
11
+ S 53.4783 93.0060 67.1234
12
+ S 53.5374 93.0044 67.0037
13
+ S 53.6050 92.9984 67.0387
14
+ S 53.6395 92.9574 67.1197
15
+ S 53.6243 92.9797 67.2324
16
+ S 53.4948 93.0155 67.4372
17
+ S 53.3612 92.9883 67.5005
18
+ S 53.3166 93.0001 67.4401
19
+ S 53.3263 93.0729 67.4536
20
+ S 53.3329 93.1535 67.5428
21
+ S 53.3531 93.2159 67.6102
22
+ S 53.3100 93.1485 67.6314
23
+ S 53.2638 93.0769 67.6186
24
+ S 53.2329 93.1449 67.5149
25
+ S 53.2614 93.2897 67.5327
26
+ S 53.2425 93.3806 67.6124
27
+ S 53.2972 93.4281 67.5550
28
+ S 53.4488 93.4777 67.5115
29
+ S 53.5132 93.5042 67.6051
30
+ S 53.5014 93.5759 67.6930
31
+ S 53.5342 93.7097 67.6971
32
+ S 53.5143 93.8512 67.6516
33
+ S 53.4129 93.9676 67.5185
34
+ S 53.3416 94.1316 67.2940
35
+ S 53.2768 94.1832 67.0949
36
+ S 53.2887 94.1772 66.9110
37
+ S 53.3634 94.1840 66.7327
38
+ S 53.3887 94.1426 66.5817
39
+ S 53.3916 94.1540 66.4293
40
+ S 53.4047 94.2581 66.2793
41
+ S 53.3296 94.4106 66.0673
42
+ S 53.2763 94.5994 65.9032
43
+ S 53.2406 94.7392 65.7803
44
+ S 53.1629 94.7423 65.6518
45
+ S 53.1376 94.6800 65.5428
46
+ S 53.1725 94.6581 65.3893
47
+ S 53.2043 94.6170 65.2077
48
+ S 53.1736 94.5881 65.1222
49
+ S 53.1685 94.5914 65.0267
50
+ S 53.2507 94.6174 64.9692
51
+ S 53.3483 94.6252 64.9838
52
+ S 53.4160 94.7146 65.0718
53
+ S 53.4647 94.7977 65.2183
54
+ S 53.4489 94.8716 65.2940
55
+ S 53.4123 95.0122 65.3887
56
+ S 53.4266 95.1023 65.4973
57
+ S 53.4717 95.2316 65.5011
58
+ S 53.4885 95.3678 65.3753
59
+ S 53.5282 95.4146 65.2322
60
+ S 53.4709 95.4356 65.1639
61
+ S 53.4005 95.4888 65.0666
62
+ S 53.4007 95.6489 65.0774
63
+ S 53.3315 95.8137 65.1406
64
+ S 53.1970 95.8502 65.1618
65
+ S 53.0700 95.8939 65.1144
66
+ S 53.0790 95.9922 65.0746
67
+ S 53.2471 96.1783 65.0448
68
+ S 53.3718 96.3111 64.9920
69
+ S 53.4384 96.4153 64.9644
70
+ S 53.4345 96.4370 64.8739
71
+ S 53.3578 96.4982 64.7285
72
+ S 53.3162 96.5498 64.5390
73
+ S 53.3645 96.5200 64.3006
74
+ S 53.4409 96.5443 64.1042
75
+ S 53.4816 96.5183 64.0213
76
+ S 53.3820 96.4600 63.9672
77
+ S 53.2686 96.4383 63.7900
78
+ S 53.1000 96.3593 63.5948
79
+ S 52.9379 96.1353 63.3207
80
+ S 52.7425 96.0510 63.1252
81
+ S 52.5965 96.1300 63.0625
82
+ S 52.4588 96.1663 63.0628
83
+ S 52.4214 96.1824 62.9893
84
+ S 52.4950 96.1602 62.8970
85
+ S 52.5667 96.1410 62.7847
86
+ S 52.6077 96.1843 62.6604
87
+ S 52.6187 96.2883 62.5416
88
+ S 52.5916 96.3625 62.3864
89
+ S 52.4749 96.4513 62.2096
90
+ S 52.3029 96.6122 62.0773
91
+ S 52.2246 96.8281 61.9126
92
+ S 52.2335 97.0541 61.7113
93
+ S 52.2214 97.2483 61.5687
94
+ S 52.2982 97.3267 61.4773
95
+ S 52.4128 97.3210 61.3619
96
+ S 52.5382 97.3420 61.2269
97
+ S 52.6450 97.3861 61.1948
98
+ S 52.8106 97.3099 61.2100
99
+ S 52.9491 97.2099 61.1735
100
+ S 53.0783 97.1470 61.1130
101
+ S 53.2418 97.1263 61.1431
102
+ S 53.3696 97.1328 61.1943
103
+ S 53.4625 97.1938 61.3321
104
+ S 53.4953 97.2130 61.4567
105
+ S 53.4866 97.2304 61.4908
106
+ S 53.4858 97.2971 61.5695
107
+ S 53.4782 97.3821 61.7055
108
+ S 53.5554 97.3687 61.7756
109
+ S 53.5992 97.3477 61.8666
110
+ S 53.6240 97.3857 61.9778
111
+ S 53.7969 97.4397 62.0529
112
+ S 54.0340 97.5597 62.2170
113
+ S 54.2295 97.6807 62.4296
114
+ S 54.2887 97.7507 62.6276
115
+ S 54.4368 97.7517 62.7176
116
+ S 54.5289 97.6664 62.7439
117
+ S 54.5822 97.6151 62.8111
118
+ S 54.6409 97.5799 62.7929
119
+ S 54.7618 97.5635 62.7553
120
+ S 54.9028 97.5303 62.8095
121
+ S 54.9246 97.4504 62.9473
122
+ S 54.8362 97.3770 63.1125
123
+ S 54.8415 97.3849 63.3131
124
+ S 54.7245 97.3969 63.4891
125
+ S 54.5315 97.3726 63.6382
126
+ S 54.4610 97.3956 63.8266
127
+ S 54.5245 97.4095 64.0451
128
+ S 54.6077 97.4295 64.1919
129
+ S 54.7059 97.4282 64.3271
130
+ S 54.7082 97.3351 64.3422
131
+ S 54.7332 97.2618 64.3569
132
+ S 54.6737 97.1503 64.2746
133
+ S 54.7011 97.0998 64.2828
134
+ S 54.8319 97.1311 64.4160
135
+ S 54.8259 97.2038 64.6131
136
+ S 54.8024 97.2864 64.7649
137
+ S 54.7783 97.3840 64.8676
138
+ S 54.6847 97.3459 64.7989
139
+ S 54.5712 97.4246 64.7467
140
+ S 54.5393 97.5386 64.6869
141
+ S 54.4151 97.6587 64.6313
142
+ S 54.3194 97.8245 64.4762
143
+ S 54.2902 98.0334 64.2662
144
+ S 54.2591 98.2952 64.1008
145
+ S 54.0999 98.5417 64.0141
146
+ S 54.0113 98.8106 63.9791
147
+ S 53.8940 98.9409 63.8702
148
+ S 53.6953 99.0323 63.6984
149
+ S 53.4972 99.2029 63.5172
150
+ S 53.3745 99.3200 63.3083
151
+ S 53.3552 99.4350 63.1268
152
+ S 53.3815 99.5938 62.9776
153
+ S 53.3868 99.7720 62.8350
154
+ S 53.4411 99.8318 62.7287
155
+ S 53.5178 99.8386 62.5899
156
+ S 53.5368 99.9296 62.4881
157
+ S 53.5913 100.0721 62.3913
158
+ S 53.5916 100.1865 62.1951
159
+ S 53.5987 100.2926 61.9844
160
+ S 53.6861 100.4066 61.8940
161
+ S 53.7618 100.5410 61.9112
162
+ S 53.8229 100.6375 61.8043
163
+ S 53.8906 100.7053 61.7003
164
+ S 54.0073 100.7879 61.6596
165
+ S 54.0642 100.8679 61.5841
166
+ S 54.0437 100.9514 61.6527
167
+ S 54.0422 101.0185 61.6976
168
+ S 54.0520 101.0898 61.7132
169
+ S 54.1028 101.0932 61.6620
170
+ S 54.0998 101.0536 61.6199
171
+ S 54.1295 101.0270 61.6134
172
+ S 54.2292 100.9786 61.5912
173
+ S 54.3224 100.9738 61.5953
174
+ S 54.4669 101.0518 61.5798
175
+ S 54.5489 101.1385 61.5256
176
+ S 54.6048 101.1780 61.4327
177
+ S 54.6290 101.2220 61.3336
178
+ S 54.5932 101.2399 61.3125
179
+ S 54.5536 101.3255 61.3452
180
+ S 54.5457 101.4679 61.2847
181
+ S 54.5568 101.6439 61.2199
5eqy_ligand_70_209_dock2/MCpath13.xyz ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 105
2
+ 105
3
+ S 53.0958 92.6015 67.0815
4
+ S 53.1177 92.6262 67.0664
5
+ S 53.1031 92.7077 67.1035
6
+ S 53.0604 92.8046 67.1637
7
+ S 53.0242 92.8108 67.2118
8
+ S 53.0357 92.8294 67.2344
9
+ S 53.1669 92.8993 67.2510
10
+ S 53.3286 92.8864 67.3046
11
+ S 53.4492 92.9274 67.3270
12
+ S 53.5691 92.9682 67.3459
13
+ S 53.6688 92.9127 67.3544
14
+ S 53.7331 92.8999 67.3103
15
+ S 53.7460 92.9447 67.2903
16
+ S 53.7132 92.9286 67.3164
17
+ S 53.5820 92.8937 67.3871
18
+ S 53.4666 92.8522 67.4878
19
+ S 53.3966 92.9364 67.5088
20
+ S 53.3651 93.0038 67.5075
21
+ S 53.3766 93.0736 67.4778
22
+ S 53.3190 93.1595 67.4577
23
+ S 53.1810 93.1486 67.4873
24
+ S 53.0897 93.1501 67.6212
25
+ S 53.1399 93.2119 67.7130
26
+ S 53.2030 93.2616 67.6530
27
+ S 53.2981 93.3247 67.5311
28
+ S 53.4573 93.3774 67.4111
29
+ S 53.5433 93.4265 67.2883
30
+ S 53.5156 93.5268 67.1639
31
+ S 53.4701 93.6499 67.1056
32
+ S 53.4340 93.7253 67.1396
33
+ S 53.4557 93.7141 67.1436
34
+ S 53.4741 93.7549 67.1074
35
+ S 53.5924 93.7782 67.0899
36
+ S 53.6797 93.7723 67.1617
37
+ S 53.7449 93.7875 67.2146
38
+ S 53.8553 93.7934 67.2716
39
+ S 53.9187 93.9057 67.2713
40
+ S 53.8528 94.0541 67.2862
41
+ S 53.7615 94.0717 67.2001
42
+ S 53.6533 94.1469 67.1511
43
+ S 53.5072 94.2831 67.0505
44
+ S 53.3750 94.3838 66.8986
45
+ S 53.2902 94.4248 66.6723
46
+ S 53.2362 94.4918 66.3466
47
+ S 53.1686 94.7087 65.9603
48
+ S 53.0511 94.8803 65.6883
49
+ S 52.9227 94.9852 65.4767
50
+ S 52.7320 95.1235 65.2951
51
+ S 52.4864 95.2675 65.1488
52
+ S 52.2512 95.3537 65.0158
53
+ S 52.1597 95.5533 64.9841
54
+ S 52.1965 95.7986 64.9564
55
+ S 52.2418 95.9552 64.8252
56
+ S 52.2105 95.9674 64.6805
57
+ S 52.0574 95.9073 64.6274
58
+ S 52.0048 95.9174 64.6449
59
+ S 51.9895 95.9400 64.5577
60
+ S 51.8675 95.9419 64.5098
61
+ S 51.7671 95.9247 64.4877
62
+ S 51.6856 95.9476 64.3910
63
+ S 51.5999 96.0638 64.2408
64
+ S 51.5380 96.2545 64.1476
65
+ S 51.4081 96.4269 64.1701
66
+ S 51.2034 96.5270 64.0587
67
+ S 51.0056 96.5426 63.8909
68
+ S 50.9037 96.4446 63.7313
69
+ S 50.8886 96.3321 63.6241
70
+ S 50.8563 96.3120 63.5820
71
+ S 50.8772 96.4354 63.6042
72
+ S 50.8116 96.5228 63.5814
73
+ S 50.7228 96.6199 63.4358
74
+ S 50.6236 96.7607 63.2762
75
+ S 50.6246 96.9620 63.1393
76
+ S 50.6235 97.0977 62.9243
77
+ S 50.6314 97.1233 62.8063
78
+ S 50.6376 97.0561 62.8326
79
+ S 50.6687 96.9346 62.8684
80
+ S 50.7069 96.8668 62.9336
81
+ S 50.7445 96.8341 62.9204
82
+ S 50.8478 96.8086 62.9039
83
+ S 50.8900 96.8115 62.8744
84
+ S 50.8640 96.8076 62.7915
85
+ S 50.8069 96.7953 62.7248
86
+ S 50.7351 96.7689 62.7241
87
+ S 50.6999 96.7963 62.6684
88
+ S 50.5711 96.8843 62.5367
89
+ S 50.4304 97.0156 62.4377
90
+ S 50.3129 97.1882 62.3619
91
+ S 50.2123 97.3869 62.2505
92
+ S 50.0388 97.6673 62.1741
93
+ S 49.8574 97.9302 62.2323
94
+ S 49.6628 98.0863 62.3563
95
+ S 49.6511 98.2191 62.3806
96
+ S 49.6927 98.3584 62.2591
97
+ S 49.6511 98.4920 62.1190
98
+ S 49.6735 98.6380 62.0736
99
+ S 49.6805 98.7320 62.0694
100
+ S 49.7306 98.8330 62.1291
101
+ S 49.7137 98.9370 62.1920
102
+ S 49.5644 98.9770 62.2274
103
+ S 49.5014 99.0140 62.2384
104
+ S 49.5966 99.0410 62.2172
105
+ S 49.6077 99.0748 62.1213
106
+ S 49.5533 99.1628 62.0547
107
+ S 49.6063 99.2672 61.9037
5eqy_ligand_70_209_dock2/MCpath14.xyz ADDED
@@ -0,0 +1,164 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 162
2
+ 162
3
+ S 53.1997 92.3501 67.4206
4
+ S 53.1084 92.3448 67.3828
5
+ S 53.0230 92.2785 67.3636
6
+ S 52.9563 92.2504 67.3626
7
+ S 52.9066 92.2486 67.3843
8
+ S 52.9261 92.3133 67.4496
9
+ S 52.9504 92.4046 67.5337
10
+ S 52.9411 92.4836 67.5639
11
+ S 52.9118 92.4940 67.5741
12
+ S 52.8452 92.5153 67.5725
13
+ S 52.7851 92.6503 67.5930
14
+ S 52.6650 92.7839 67.6240
15
+ S 52.5131 92.8616 67.5087
16
+ S 52.4042 92.9592 67.3562
17
+ S 52.3764 93.0813 67.2255
18
+ S 52.4010 93.1879 67.1905
19
+ S 52.4212 93.2034 67.1988
20
+ S 52.5113 93.1873 67.2165
21
+ S 52.6496 93.1932 67.2357
22
+ S 52.7240 93.1924 67.2832
23
+ S 52.7665 93.2675 67.3641
24
+ S 52.8134 93.3439 67.3849
25
+ S 52.8821 93.4295 67.3906
26
+ S 52.8941 93.4803 67.2967
27
+ S 52.8320 93.4916 67.2843
28
+ S 52.7981 93.4836 67.2922
29
+ S 52.7788 93.4358 67.3325
30
+ S 52.7938 93.4647 67.3496
31
+ S 52.7489 93.5459 67.3267
32
+ S 52.5980 93.6195 67.3136
33
+ S 52.4764 93.5932 67.2998
34
+ S 52.3818 93.6450 67.3030
35
+ S 52.3037 93.6622 67.3212
36
+ S 52.2259 93.6675 67.3130
37
+ S 52.1200 93.5772 67.2829
38
+ S 52.0094 93.5073 67.2994
39
+ S 51.8927 93.3810 67.3340
40
+ S 51.7575 93.2592 67.4253
41
+ S 51.6194 93.1743 67.5059
42
+ S 51.4835 93.0736 67.5128
43
+ S 51.3567 93.0489 67.5791
44
+ S 51.2182 93.0777 67.6566
45
+ S 51.1817 93.1073 67.7209
46
+ S 51.1745 93.2097 67.8066
47
+ S 51.1349 93.2174 67.8833
48
+ S 51.0741 93.2004 67.8467
49
+ S 51.0875 93.1609 67.6603
50
+ S 51.1319 93.2001 67.4775
51
+ S 51.0517 93.3908 67.4066
52
+ S 51.0458 93.6266 67.3819
53
+ S 51.0764 93.8204 67.3187
54
+ S 51.1376 94.0373 67.2312
55
+ S 51.2083 94.3407 67.1994
56
+ S 51.2655 94.6199 67.1920
57
+ S 51.4169 94.8453 67.1470
58
+ S 51.5131 94.9018 67.0123
59
+ S 51.4339 94.9776 66.9424
60
+ S 51.3327 94.9882 66.8632
61
+ S 51.3445 94.9505 66.7122
62
+ S 51.3875 94.8678 66.5599
63
+ S 51.5001 94.7884 66.5439
64
+ S 51.5454 94.8241 66.4921
65
+ S 51.6086 94.8477 66.3557
66
+ S 51.7619 94.8601 66.1800
67
+ S 51.9172 94.9430 66.0717
68
+ S 52.0105 95.0664 65.9631
69
+ S 52.0606 95.2301 65.8361
70
+ S 52.1746 95.2434 65.7218
71
+ S 52.3221 95.1893 65.5721
72
+ S 52.3608 95.1074 65.3670
73
+ S 52.4411 95.0869 65.1564
74
+ S 52.5427 95.1708 65.0410
75
+ S 52.5028 95.2856 65.0058
76
+ S 52.4881 95.3277 64.9507
77
+ S 52.5254 95.4013 64.8756
78
+ S 52.5643 95.4716 64.7340
79
+ S 52.6110 95.4854 64.6124
80
+ S 52.6676 95.5508 64.5261
81
+ S 52.6815 95.6725 64.4031
82
+ S 52.6777 95.8001 64.3478
83
+ S 52.6360 95.9232 64.3156
84
+ S 52.5599 96.0426 64.2906
85
+ S 52.4959 96.1828 64.3087
86
+ S 52.4668 96.3597 64.2552
87
+ S 52.4459 96.5645 64.1435
88
+ S 52.4389 96.7402 63.9717
89
+ S 52.4567 96.8171 63.7357
90
+ S 52.4253 96.8269 63.5476
91
+ S 52.3937 96.8062 63.3772
92
+ S 52.3741 96.6989 63.2573
93
+ S 52.3100 96.6533 63.2344
94
+ S 52.2631 96.6307 63.2016
95
+ S 52.3119 96.6519 63.1243
96
+ S 52.3468 96.6540 63.0278
97
+ S 52.3737 96.6252 63.0181
98
+ S 52.3689 96.6463 63.0588
99
+ S 52.3448 96.6893 63.0592
100
+ S 52.4012 96.8207 63.1911
101
+ S 52.4426 96.9818 63.3216
102
+ S 52.4198 97.1406 63.3462
103
+ S 52.4045 97.2771 63.2622
104
+ S 52.4441 97.4063 63.1959
105
+ S 52.4544 97.4856 63.1219
106
+ S 52.3754 97.5123 63.0669
107
+ S 52.3971 97.5851 63.0494
108
+ S 52.4823 97.6837 63.1200
109
+ S 52.5305 97.6761 63.1799
110
+ S 52.5168 97.6776 63.2163
111
+ S 52.4948 97.7570 63.2307
112
+ S 52.5163 97.9338 63.2768
113
+ S 52.5572 98.0432 63.2293
114
+ S 52.5672 98.0990 63.1910
115
+ S 52.6553 98.1092 63.1435
116
+ S 52.7383 98.1581 63.1294
117
+ S 52.7364 98.2814 63.1726
118
+ S 52.7025 98.4107 63.2873
119
+ S 52.7583 98.5529 63.3133
120
+ S 52.8033 98.7124 63.2682
121
+ S 52.8099 98.8766 63.1539
122
+ S 52.8065 98.8983 63.0489
123
+ S 52.8791 98.7969 62.9618
124
+ S 52.9137 98.7215 62.9296
125
+ S 52.8456 98.7659 62.8729
126
+ S 52.7576 98.8824 62.7656
127
+ S 52.6730 98.9983 62.6683
128
+ S 52.5599 99.0809 62.5445
129
+ S 52.4218 99.2008 62.3895
130
+ S 52.2972 99.3474 62.2266
131
+ S 52.1787 99.4655 62.1066
132
+ S 52.1379 99.6720 62.0560
133
+ S 52.2317 99.8078 61.9134
134
+ S 52.4636 99.8308 61.7013
135
+ S 52.6079 99.8309 61.5297
136
+ S 52.5392 99.9088 61.4347
137
+ S 52.4599 99.9511 61.3718
138
+ S 52.4253 99.9706 61.3516
139
+ S 52.5165 99.9194 61.3144
140
+ S 52.5962 99.8417 61.2316
141
+ S 52.5968 99.8240 61.1562
142
+ S 52.4760 99.9313 61.1321
143
+ S 52.4103 100.0425 61.1270
144
+ S 52.3563 100.1115 61.0999
145
+ S 52.3060 100.0261 60.9851
146
+ S 52.2709 99.9343 60.8386
147
+ S 52.3139 99.8819 60.7864
148
+ S 52.4192 99.9139 60.7669
149
+ S 52.5196 99.9764 60.6421
150
+ S 52.5606 99.9462 60.4166
151
+ S 52.6130 99.9040 60.2491
152
+ S 52.5623 99.9427 60.1095
153
+ S 52.4246 99.9632 59.9794
154
+ S 52.2430 99.9711 59.9164
155
+ S 52.1746 100.0327 59.8876
156
+ S 52.2016 100.0590 59.7875
157
+ S 52.3161 100.0056 59.7086
158
+ S 52.4865 100.0277 59.6161
159
+ S 52.6860 100.0823 59.5009
160
+ S 52.8120 100.1794 59.4312
161
+ S 52.8856 100.2753 59.4517
162
+ S 52.8894 100.3931 59.4385
163
+ S 52.8217 100.5958 59.3666
164
+ S 52.8204 100.7733 59.2669
5eqy_ligand_70_209_dock2/MCpath15.xyz ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 111
2
+ 111
3
+ S 53.1875 92.6950 67.4103
4
+ S 53.2295 92.5698 67.3522
5
+ S 53.2339 92.5059 67.3156
6
+ S 53.2225 92.5014 67.2496
7
+ S 53.2004 92.5332 67.2010
8
+ S 53.2614 92.5525 67.2318
9
+ S 53.3533 92.5875 67.3282
10
+ S 53.4589 92.6535 67.4146
11
+ S 53.4832 92.6472 67.5522
12
+ S 53.4409 92.5838 67.6369
13
+ S 53.4065 92.4972 67.7180
14
+ S 53.3870 92.3823 67.6915
15
+ S 53.4008 92.2317 67.6342
16
+ S 53.4614 92.1769 67.5206
17
+ S 53.5854 92.1945 67.3847
18
+ S 53.7295 92.1737 67.2430
19
+ S 53.8380 92.2254 67.1628
20
+ S 53.9623 92.3734 67.1985
21
+ S 53.9862 92.6001 67.3017
22
+ S 53.8254 92.8003 67.3009
23
+ S 53.6304 93.0362 67.3355
24
+ S 53.5649 93.2665 67.3446
25
+ S 53.5770 93.3603 67.3273
26
+ S 53.6098 93.4007 67.2154
27
+ S 53.5874 93.6035 67.1333
28
+ S 53.5442 93.9243 67.0238
29
+ S 53.4388 94.1330 66.8719
30
+ S 53.3489 94.2376 66.7345
31
+ S 53.2847 94.2757 66.6499
32
+ S 53.2311 94.2609 66.5908
33
+ S 53.2429 94.2967 66.4615
34
+ S 53.1871 94.2794 66.4119
35
+ S 53.0904 94.2205 66.3745
36
+ S 53.0244 94.2916 66.3525
37
+ S 52.9780 94.3075 66.3469
38
+ S 52.8579 94.2777 66.2846
39
+ S 52.7513 94.2540 66.3056
40
+ S 52.6639 94.2863 66.3010
41
+ S 52.5894 94.3364 66.2595
42
+ S 52.4769 94.2748 66.1852
43
+ S 52.2658 94.1805 66.1945
44
+ S 52.0815 94.1443 66.1924
45
+ S 51.8537 94.1518 66.1933
46
+ S 51.6685 94.1318 66.1310
47
+ S 51.5356 94.1456 66.1096
48
+ S 51.2441 94.2256 66.1876
49
+ S 50.9489 94.2171 66.1458
50
+ S 50.8097 94.2026 66.0284
51
+ S 50.8026 94.3175 66.0367
52
+ S 50.8663 94.4609 65.9632
53
+ S 50.9351 94.6061 65.7854
54
+ S 51.0487 94.6906 65.6451
55
+ S 51.1922 94.7490 65.4616
56
+ S 51.3346 94.9235 65.2732
57
+ S 51.5247 95.1519 65.0936
58
+ S 51.6221 95.3153 64.9426
59
+ S 51.6656 95.4204 64.7987
60
+ S 51.6884 95.5089 64.6261
61
+ S 51.7541 95.6191 64.5025
62
+ S 51.8695 95.7777 64.3973
63
+ S 51.9003 95.9191 64.3623
64
+ S 51.8754 96.0925 64.3697
65
+ S 51.8304 96.2629 64.2118
66
+ S 51.8191 96.4684 64.0581
67
+ S 51.7938 96.7469 63.9746
68
+ S 51.8258 97.0033 63.9193
69
+ S 51.9510 97.1422 63.8981
70
+ S 52.0601 97.1390 63.8344
71
+ S 52.1600 97.1561 63.8085
72
+ S 52.2074 97.1906 63.7968
73
+ S 52.3137 97.1522 63.8063
74
+ S 52.4193 97.0271 63.8780
75
+ S 52.4909 96.9167 63.9497
76
+ S 52.4976 96.8327 63.9159
77
+ S 52.4182 96.8027 63.8298
78
+ S 52.3735 96.8951 63.7450
79
+ S 52.4053 97.0357 63.6923
80
+ S 52.4422 97.2284 63.6452
81
+ S 52.4772 97.3704 63.5077
82
+ S 52.4621 97.4080 63.3322
83
+ S 52.4482 97.4659 63.1116
84
+ S 52.4510 97.5687 62.9766
85
+ S 52.4850 97.6231 62.8290
86
+ S 52.4836 97.6358 62.6810
87
+ S 52.4612 97.5963 62.6010
88
+ S 52.4921 97.5433 62.5143
89
+ S 52.5788 97.4877 62.4126
90
+ S 52.6496 97.6215 62.3582
91
+ S 52.7102 97.7685 62.3386
92
+ S 52.7698 98.0175 62.3522
93
+ S 52.7627 98.2012 62.2957
94
+ S 52.6762 98.3789 62.1968
95
+ S 52.6132 98.5394 62.1996
96
+ S 52.5491 98.7011 62.1465
97
+ S 52.4235 98.8715 62.1003
98
+ S 52.3003 99.0479 62.0802
99
+ S 52.2732 99.2356 62.0323
100
+ S 52.1885 99.3134 61.9718
101
+ S 52.0826 99.2876 61.8916
102
+ S 52.0174 99.3196 61.8321
103
+ S 51.9634 99.4296 61.7733
104
+ S 52.0352 99.6666 61.7520
105
+ S 52.1378 99.8562 61.6918
106
+ S 52.1935 99.9820 61.5866
107
+ S 52.2355 100.0730 61.4197
108
+ S 52.2351 100.1842 61.2642
109
+ S 52.1957 100.3083 61.1822
110
+ S 52.1703 100.4175 61.1055
111
+ S 52.1791 100.5348 60.9986
112
+ S 52.2360 100.5932 60.9147
113
+ S 52.2734 100.6622 60.9314
5eqy_ligand_70_209_dock2/MCpath16.xyz ADDED
@@ -0,0 +1,198 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 196
2
+ 196
3
+ S 53.1891 92.6713 67.2762
4
+ S 53.1916 92.6337 67.2064
5
+ S 53.2525 92.5538 67.1918
6
+ S 53.2982 92.4726 67.2648
7
+ S 53.2977 92.3709 67.3963
8
+ S 53.2951 92.2809 67.5046
9
+ S 53.3321 92.2379 67.5563
10
+ S 53.3513 92.2892 67.6189
11
+ S 53.3760 92.3690 67.6235
12
+ S 53.3714 92.4672 67.5901
13
+ S 53.3862 92.5584 67.5022
14
+ S 53.3695 92.5869 67.4109
15
+ S 53.4038 92.5741 67.3655
16
+ S 53.4231 92.6460 67.2689
17
+ S 53.4290 92.7255 67.1995
18
+ S 53.4175 92.8569 67.1500
19
+ S 53.4120 93.0729 67.1580
20
+ S 53.4075 93.3256 67.1218
21
+ S 53.3956 93.4954 67.0133
22
+ S 53.3422 93.5253 66.8850
23
+ S 53.2922 93.5641 66.7062
24
+ S 53.2600 93.6100 66.5638
25
+ S 53.2851 93.7092 66.4303
26
+ S 53.3663 93.8167 66.3276
27
+ S 53.4345 93.9028 66.1769
28
+ S 53.5042 93.9665 66.2407
29
+ S 53.5408 93.9687 66.3096
30
+ S 53.5092 94.0316 66.3844
31
+ S 53.4492 94.0815 66.4462
32
+ S 53.4071 94.1363 66.4067
33
+ S 53.3390 94.2352 66.4088
34
+ S 53.1961 94.3010 66.4542
35
+ S 53.2116 94.4016 66.3939
36
+ S 53.2987 94.4520 66.2974
37
+ S 53.3030 94.4927 66.2569
38
+ S 53.2701 94.5271 66.2572
39
+ S 53.2876 94.5841 66.2689
40
+ S 53.3340 94.5854 66.3019
41
+ S 53.3819 94.6007 66.3350
42
+ S 53.4551 94.6059 66.2532
43
+ S 53.5233 94.5245 66.2090
44
+ S 53.6212 94.5061 66.1614
45
+ S 53.5817 94.5109 66.1847
46
+ S 53.5661 94.5650 66.2713
47
+ S 53.5433 94.5012 66.3294
48
+ S 53.6077 94.4271 66.3249
49
+ S 53.6400 94.4371 66.3168
50
+ S 53.6690 94.4364 66.3063
51
+ S 53.6557 94.4547 66.3018
52
+ S 53.6177 94.5185 66.3336
53
+ S 53.5662 94.6233 66.3881
54
+ S 53.4878 94.5372 66.4185
55
+ S 53.4300 94.4670 66.3418
56
+ S 53.3943 94.3662 66.1549
57
+ S 53.4404 94.3293 66.0304
58
+ S 53.4979 94.4544 66.0476
59
+ S 53.6289 94.5527 66.0300
60
+ S 53.7373 94.7463 66.0209
61
+ S 53.7806 94.9460 65.9261
62
+ S 53.8636 95.1191 65.7402
63
+ S 53.9233 95.3506 65.4588
64
+ S 53.9249 95.5439 65.1956
65
+ S 53.8203 95.6392 64.9489
66
+ S 53.6312 95.7902 64.7436
67
+ S 53.4994 95.7504 64.5603
68
+ S 53.3546 95.6580 64.3017
69
+ S 53.2239 95.6669 64.0657
70
+ S 53.2337 95.8091 63.8921
71
+ S 53.2849 95.9603 63.8546
72
+ S 53.2708 95.9294 63.8728
73
+ S 53.1583 95.8674 63.9006
74
+ S 52.9963 95.9051 63.8933
75
+ S 52.8198 95.9119 63.8413
76
+ S 52.6792 95.8932 63.7858
77
+ S 52.5961 96.0097 63.6956
78
+ S 52.5369 96.1168 63.5748
79
+ S 52.4317 96.1562 63.4007
80
+ S 52.2888 96.1851 63.2387
81
+ S 52.1171 96.2393 63.2315
82
+ S 52.1175 96.3433 63.2647
83
+ S 52.2131 96.5043 63.2767
84
+ S 52.2324 96.7254 63.2852
85
+ S 52.1905 96.9556 63.2667
86
+ S 52.1585 97.2341 63.1584
87
+ S 52.0898 97.4727 63.0881
88
+ S 52.0995 97.6544 63.1653
89
+ S 52.2127 97.8247 63.1812
90
+ S 52.3173 97.9827 63.0901
91
+ S 52.3779 98.1756 62.9684
92
+ S 52.3956 98.3418 62.9434
93
+ S 52.3616 98.3653 63.0135
94
+ S 52.3458 98.3762 63.1651
95
+ S 52.4470 98.4908 63.3806
96
+ S 52.5114 98.5192 63.4816
97
+ S 52.4693 98.4561 63.5458
98
+ S 52.3859 98.3943 63.6403
99
+ S 52.4112 98.4100 63.7138
100
+ S 52.4604 98.4327 63.8470
101
+ S 52.4757 98.4888 63.9864
102
+ S 52.4908 98.5002 64.1042
103
+ S 52.5348 98.4820 64.1765
104
+ S 52.5290 98.4723 64.3154
105
+ S 52.5626 98.3731 64.4272
106
+ S 52.6816 98.3056 64.5643
107
+ S 52.7840 98.2351 64.7078
108
+ S 52.8561 98.1420 64.7429
109
+ S 52.8257 98.1908 64.7247
110
+ S 52.7410 98.3209 64.6763
111
+ S 52.6944 98.3152 64.6429
112
+ S 52.6926 98.3469 64.5786
113
+ S 52.6951 98.2588 64.5336
114
+ S 52.7055 98.0753 64.4948
115
+ S 52.6702 97.9386 64.5865
116
+ S 52.5569 97.8930 64.7350
117
+ S 52.4587 97.8625 64.8821
118
+ S 52.3986 97.8536 65.0186
119
+ S 52.3897 97.8296 65.1789
120
+ S 52.4774 97.8206 65.3499
121
+ S 52.5317 97.6650 65.5204
122
+ S 52.6069 97.4467 65.7016
123
+ S 52.7368 97.1823 65.8527
124
+ S 52.9570 97.0173 66.0021
125
+ S 53.0052 96.8780 66.0421
126
+ S 52.9043 96.6890 66.0789
127
+ S 52.7465 96.5242 66.1069
128
+ S 52.5967 96.3824 66.2037
129
+ S 52.4193 96.2909 66.3122
130
+ S 52.2076 96.2661 66.4925
131
+ S 52.1020 96.2458 66.5440
132
+ S 52.1518 96.1841 66.4444
133
+ S 52.2060 96.1906 66.4246
134
+ S 52.2318 96.2048 66.4838
135
+ S 52.2609 96.2665 66.6413
136
+ S 52.3424 96.3785 66.7835
137
+ S 52.4286 96.3235 66.7852
138
+ S 52.5547 96.2093 66.6902
139
+ S 52.6459 96.1985 66.6434
140
+ S 52.6907 96.2793 66.5907
141
+ S 52.6742 96.4096 66.4090
142
+ S 52.7341 96.5980 66.2623
143
+ S 52.7045 96.8548 66.1408
144
+ S 52.7008 97.1036 66.0226
145
+ S 52.7641 97.2669 65.9016
146
+ S 52.9013 97.2425 65.8346
147
+ S 53.0002 97.2024 65.8656
148
+ S 52.9450 97.1201 65.8908
149
+ S 52.8202 96.9451 65.9046
150
+ S 52.7976 96.8109 65.9360
151
+ S 52.8240 96.7805 66.0607
152
+ S 52.8529 96.7635 66.2100
153
+ S 52.9235 96.8449 66.2947
154
+ S 52.9123 96.8649 66.3519
155
+ S 52.8592 96.8861 66.4167
156
+ S 52.7985 96.9171 66.5411
157
+ S 52.7993 96.9722 66.6253
158
+ S 52.6473 96.9868 66.6292
159
+ S 52.4715 97.0020 66.5565
160
+ S 52.3349 96.9882 66.5561
161
+ S 52.2464 97.0746 66.5630
162
+ S 52.2058 97.1713 66.5881
163
+ S 52.1705 97.2623 66.5855
164
+ S 52.1955 97.4767 66.5107
165
+ S 52.1573 97.6166 66.3878
166
+ S 52.1525 97.7679 66.3035
167
+ S 52.1321 97.9253 66.1853
168
+ S 52.1133 98.1179 65.9616
169
+ S 52.0669 98.4288 65.7659
170
+ S 52.0764 98.7214 65.4340
171
+ S 52.1511 98.9326 65.1853
172
+ S 52.1461 99.1996 64.9682
173
+ S 52.1212 99.4440 64.7250
174
+ S 52.0749 99.7119 64.4474
175
+ S 52.0203 99.9853 64.1451
176
+ S 51.9130 100.2535 63.8877
177
+ S 51.7725 100.4855 63.6146
178
+ S 51.7559 100.6416 63.3771
179
+ S 51.7203 100.6879 63.2128
180
+ S 51.7130 100.6847 63.0728
181
+ S 51.7604 100.6934 62.9529
182
+ S 51.8111 100.7540 62.9674
183
+ S 51.8446 100.7431 63.0252
184
+ S 51.8944 100.7802 63.0367
185
+ S 51.8056 100.7590 63.0480
186
+ S 51.6744 100.6940 63.0484
187
+ S 51.5579 100.6770 63.0697
188
+ S 51.5080 100.6914 63.1018
189
+ S 51.4771 100.7131 63.1252
190
+ S 51.5115 100.7457 63.0436
191
+ S 51.5412 100.9283 63.0146
192
+ S 51.5117 101.0870 62.9696
193
+ S 51.4231 101.1306 62.9405
194
+ S 51.3853 101.1850 62.9416
195
+ S 51.3600 101.2878 62.9306
196
+ S 51.3686 101.4293 62.8430
197
+ S 51.3790 101.5957 62.6907
198
+ S 51.4335 101.7577 62.5811
5eqy_ligand_70_209_dock2/MCpath17.xyz ADDED
@@ -0,0 +1,241 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 239
2
+ 239
3
+ S 53.0832 92.1740 67.4012
4
+ S 53.0821 92.1799 67.3413
5
+ S 53.1294 92.1990 67.3568
6
+ S 53.0725 92.2561 67.3793
7
+ S 52.9633 92.3322 67.3262
8
+ S 52.8317 92.3119 67.2934
9
+ S 52.7329 92.3471 67.3243
10
+ S 52.6575 92.4212 67.4169
11
+ S 52.6327 92.3864 67.5216
12
+ S 52.5584 92.3166 67.5885
13
+ S 52.5188 92.2424 67.6543
14
+ S 52.4569 92.2628 67.6573
15
+ S 52.4679 92.3082 67.6047
16
+ S 52.5301 92.4236 67.5749
17
+ S 52.6074 92.5096 67.5523
18
+ S 52.5999 92.6068 67.5771
19
+ S 52.6096 92.7277 67.6626
20
+ S 52.7227 92.8754 67.6344
21
+ S 52.8412 93.0430 67.4670
22
+ S 52.9475 93.0959 67.2767
23
+ S 53.0414 93.1286 67.0988
24
+ S 53.1936 93.1541 67.0290
25
+ S 53.3455 93.2403 67.0435
26
+ S 53.4330 93.3118 67.1158
27
+ S 53.5834 93.3762 67.1504
28
+ S 53.6681 93.4017 67.1898
29
+ S 53.7024 93.5104 67.2392
30
+ S 53.7135 93.6228 67.2763
31
+ S 53.6984 93.7241 67.2587
32
+ S 53.6348 93.7874 67.2081
33
+ S 53.5748 93.8245 67.1199
34
+ S 53.5898 93.7670 67.0317
35
+ S 53.4914 93.6103 66.9678
36
+ S 53.4565 93.5016 67.0681
37
+ S 53.5102 93.3639 67.1957
38
+ S 53.6063 93.1958 67.2377
39
+ S 53.7618 93.1010 67.2543
40
+ S 53.8385 93.2160 67.3951
41
+ S 53.8421 93.2944 67.5040
42
+ S 53.9090 93.3159 67.5323
43
+ S 53.9617 93.3140 67.4265
44
+ S 53.8495 93.3273 67.3254
45
+ S 53.7421 93.4137 67.2930
46
+ S 53.6891 93.4785 67.2657
47
+ S 53.7678 93.5831 67.2416
48
+ S 53.9288 93.6214 67.1010
49
+ S 54.0559 93.5729 67.0231
50
+ S 54.2549 93.4895 67.0368
51
+ S 54.5693 93.4738 67.1668
52
+ S 54.8462 93.3878 67.3278
53
+ S 54.9916 93.2628 67.3526
54
+ S 55.0730 93.1835 67.3443
55
+ S 55.1094 93.1150 67.2712
56
+ S 55.0614 93.0903 67.2192
57
+ S 55.0353 93.1191 67.2733
58
+ S 55.0236 93.0188 67.2480
59
+ S 55.1084 92.8654 67.2584
60
+ S 55.1906 92.8278 67.2711
61
+ S 55.1378 92.8220 67.2910
62
+ S 55.0665 92.7571 67.3382
63
+ S 54.9466 92.7218 67.4101
64
+ S 54.9001 92.8126 67.4508
65
+ S 54.9541 93.0448 67.4548
66
+ S 54.9900 93.2950 67.4606
67
+ S 55.0413 93.4584 67.5369
68
+ S 55.1387 93.5132 67.4983
69
+ S 55.1450 93.4768 67.5005
70
+ S 55.2396 93.4699 67.5357
71
+ S 55.4013 93.5016 67.5609
72
+ S 55.6045 93.3604 67.5856
73
+ S 55.6575 93.2463 67.6455
74
+ S 55.6236 93.2240 67.7584
75
+ S 55.6053 93.1197 67.8459
76
+ S 55.5926 92.9145 67.9585
77
+ S 55.5912 92.7387 68.1940
78
+ S 55.5996 92.5971 68.5452
79
+ S 55.6277 92.3606 68.8774
80
+ S 55.6470 91.9993 69.1869
81
+ S 55.4541 91.6406 69.2970
82
+ S 55.2140 91.4395 69.3411
83
+ S 54.9938 91.3827 69.4290
84
+ S 54.7949 91.3953 69.4748
85
+ S 54.5873 91.4530 69.4477
86
+ S 54.4096 91.5135 69.3971
87
+ S 54.3315 91.6128 69.3344
88
+ S 54.3284 91.7434 69.2129
89
+ S 54.3224 91.8819 69.1700
90
+ S 54.2955 91.9475 69.1701
91
+ S 54.2786 92.0046 69.1554
92
+ S 54.2886 92.0312 69.2359
93
+ S 54.2598 92.0884 69.2714
94
+ S 54.2336 92.1943 69.1760
95
+ S 54.2654 92.2876 69.0382
96
+ S 54.2849 92.4159 69.0313
97
+ S 54.2072 92.5078 69.1197
98
+ S 54.0904 92.5445 69.1973
99
+ S 54.0601 92.4636 69.2582
100
+ S 54.0818 92.3376 69.3873
101
+ S 54.0916 92.2660 69.5248
102
+ S 54.1873 92.3239 69.6441
103
+ S 54.3540 92.3711 69.7658
104
+ S 54.3958 92.3109 69.7154
105
+ S 54.3743 92.2448 69.6530
106
+ S 54.3935 92.2250 69.5659
107
+ S 54.3481 92.1720 69.4232
108
+ S 54.3323 92.1699 69.4354
109
+ S 54.3399 92.1893 69.4147
110
+ S 54.3763 92.1074 69.4569
111
+ S 54.3876 91.9776 69.5530
112
+ S 54.4197 91.9926 69.7020
113
+ S 54.4550 92.0565 69.8564
114
+ S 54.4648 92.2025 69.8730
115
+ S 54.4780 92.2593 69.7894
116
+ S 54.4450 92.2544 69.7130
117
+ S 54.3841 92.2541 69.7060
118
+ S 54.2524 92.2840 69.6800
119
+ S 54.1826 92.3524 69.6412
120
+ S 54.1839 92.5016 69.6313
121
+ S 54.3394 92.6224 69.5867
122
+ S 54.4406 92.7165 69.5233
123
+ S 54.4495 92.9251 69.4048
124
+ S 54.4539 93.2744 69.3325
125
+ S 54.4051 93.6127 69.2585
126
+ S 54.2000 93.7817 69.2231
127
+ S 54.0791 93.8549 69.1701
128
+ S 54.0006 93.8135 69.0884
129
+ S 53.8688 93.7101 68.9527
130
+ S 53.6788 93.6950 68.8986
131
+ S 53.5146 93.6813 68.9608
132
+ S 53.4182 93.7654 69.0690
133
+ S 53.3669 93.8905 69.0870
134
+ S 53.4580 93.9416 69.0417
135
+ S 53.5575 93.9155 68.9552
136
+ S 53.6305 93.8909 68.8564
137
+ S 53.5490 94.1486 68.7344
138
+ S 53.5253 94.4385 68.5484
139
+ S 53.5174 94.6236 68.3594
140
+ S 53.4838 94.7896 68.1906
141
+ S 53.4478 94.7891 67.9896
142
+ S 53.3855 94.8431 67.7691
143
+ S 53.3288 94.9169 67.4922
144
+ S 53.2895 94.9849 67.2429
145
+ S 53.3198 95.0841 67.1253
146
+ S 53.4106 95.2014 67.0636
147
+ S 53.5467 95.2831 67.0012
148
+ S 53.5968 95.4108 66.9512
149
+ S 53.6463 95.4909 66.9622
150
+ S 53.5969 95.5166 66.9220
151
+ S 53.5503 95.4928 66.7660
152
+ S 53.5664 95.4690 66.5938
153
+ S 53.5615 95.4733 66.3275
154
+ S 53.4664 95.5075 66.0035
155
+ S 53.4528 95.5429 65.7075
156
+ S 53.4311 95.5245 65.4486
157
+ S 53.4353 95.4970 65.2165
158
+ S 53.4232 95.5153 64.9769
159
+ S 53.3733 95.5766 64.7112
160
+ S 53.3059 95.6782 64.4648
161
+ S 53.2813 95.8003 64.1791
162
+ S 53.2287 95.9611 64.0298
163
+ S 53.1846 96.0612 63.9679
164
+ S 53.1759 96.1483 63.9564
165
+ S 53.1445 96.1852 63.9890
166
+ S 53.2458 96.2211 64.0446
167
+ S 53.4323 96.2675 64.1641
168
+ S 53.5704 96.1900 64.2535
169
+ S 53.6612 96.0908 64.2752
170
+ S 53.6764 96.0930 64.2850
171
+ S 53.6493 96.2348 64.3337
172
+ S 53.6247 96.4042 64.3305
173
+ S 53.5183 96.6327 64.3968
174
+ S 53.3857 96.7996 64.4548
175
+ S 53.2804 96.9058 64.4576
176
+ S 53.3078 97.0168 64.3983
177
+ S 53.3847 97.0963 64.2783
178
+ S 53.4815 97.1610 64.1483
179
+ S 53.5915 97.2118 64.0509
180
+ S 53.6326 97.2549 63.9971
181
+ S 53.5655 97.2803 63.9393
182
+ S 53.4499 97.2258 63.8211
183
+ S 53.2277 97.2451 63.6974
184
+ S 53.1732 97.3353 63.5117
185
+ S 53.1736 97.4517 63.3043
186
+ S 53.1827 97.5366 63.1333
187
+ S 53.1695 97.6178 62.9809
188
+ S 53.1116 97.6504 62.8713
189
+ S 53.0112 97.5805 62.7755
190
+ S 52.9264 97.5275 62.6704
191
+ S 52.7875 97.4884 62.5425
192
+ S 52.6466 97.4870 62.4483
193
+ S 52.6221 97.4960 62.3894
194
+ S 52.5540 97.5618 62.3813
195
+ S 52.3714 97.6708 62.4201
196
+ S 52.1984 97.7593 62.4802
197
+ S 52.2116 97.8484 62.5179
198
+ S 52.2754 97.9489 62.5044
199
+ S 52.3487 98.0902 62.5914
200
+ S 52.4724 98.2033 62.7304
201
+ S 52.5620 98.3090 62.7864
202
+ S 52.6300 98.4383 62.7627
203
+ S 52.6170 98.5964 62.6993
204
+ S 52.5603 98.7095 62.5524
205
+ S 52.5404 98.8755 62.4089
206
+ S 52.5178 99.0183 62.2715
207
+ S 52.5444 99.1881 62.2013
208
+ S 52.6120 99.3968 62.2225
209
+ S 52.7141 99.6531 62.1862
210
+ S 52.8105 99.8278 62.1950
211
+ S 52.8675 99.8231 62.2087
212
+ S 52.8160 99.8648 62.2254
213
+ S 52.8068 99.9297 62.2773
214
+ S 52.8002 100.0347 62.3236
215
+ S 52.7867 100.2431 62.3429
216
+ S 52.7606 100.3973 62.3514
217
+ S 52.7538 100.4567 62.4001
218
+ S 52.8138 100.4271 62.3708
219
+ S 52.9195 100.3127 62.3335
220
+ S 52.8919 100.1739 62.3808
221
+ S 52.8291 100.1226 62.3891
222
+ S 52.7732 100.0244 62.3638
223
+ S 52.7448 100.0502 62.3460
224
+ S 52.7312 100.1737 62.4333
225
+ S 52.6740 100.3252 62.4621
226
+ S 52.6455 100.5153 62.4358
227
+ S 52.6255 100.6353 62.3913
228
+ S 52.6152 100.6539 62.3772
229
+ S 52.5635 100.6200 62.3685
230
+ S 52.5583 100.5772 62.4252
231
+ S 52.4869 100.6208 62.5202
232
+ S 52.3654 100.6387 62.5504
233
+ S 52.3265 100.6936 62.5213
234
+ S 52.3424 100.7251 62.4600
235
+ S 52.4336 100.8392 62.4559
236
+ S 52.5737 101.0265 62.5227
237
+ S 52.6717 101.1395 62.5470
238
+ S 52.6500 101.1281 62.4439
239
+ S 52.7311 101.2372 62.4072
240
+ S 52.7881 101.4959 62.3646
241
+ S 52.8349 101.6988 62.3102
5eqy_ligand_70_209_dock2/MCpath18.xyz ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 133
2
+ 133
3
+ S 53.3952 92.3986 67.5413
4
+ S 53.3990 92.3588 67.4567
5
+ S 53.3867 92.3320 67.4194
6
+ S 53.3677 92.3388 67.3832
7
+ S 53.3716 92.4135 67.3633
8
+ S 53.3716 92.4710 67.3899
9
+ S 53.3803 92.4727 67.4173
10
+ S 53.4064 92.5143 67.4057
11
+ S 53.4126 92.5113 67.3974
12
+ S 53.4448 92.4611 67.4419
13
+ S 53.5027 92.4381 67.5451
14
+ S 53.5427 92.3868 67.6375
15
+ S 53.5864 92.3636 67.6763
16
+ S 53.6506 92.3615 67.6701
17
+ S 53.6558 92.4241 67.5967
18
+ S 53.6468 92.5256 67.4834
19
+ S 53.6330 92.5236 67.3958
20
+ S 53.5472 92.5067 67.3108
21
+ S 53.4646 92.5094 67.2572
22
+ S 53.3860 92.5450 67.2662
23
+ S 53.2997 92.5452 67.2953
24
+ S 53.2296 92.5708 67.3366
25
+ S 53.1497 92.6100 67.3354
26
+ S 53.1568 92.6624 67.3101
27
+ S 53.2272 92.6601 67.3417
28
+ S 53.2654 92.5632 67.3715
29
+ S 53.2805 92.5126 67.4728
30
+ S 53.3685 92.6014 67.6275
31
+ S 53.4498 92.6741 67.7559
32
+ S 53.4607 92.6215 67.7776
33
+ S 53.4674 92.5086 67.7797
34
+ S 53.5199 92.4722 67.8074
35
+ S 53.5142 92.4013 67.8136
36
+ S 53.5075 92.2818 67.8002
37
+ S 53.5924 92.2314 67.7888
38
+ S 53.6491 92.2329 67.7252
39
+ S 53.6707 92.2430 67.6271
40
+ S 53.6144 92.2651 67.5584
41
+ S 53.5364 92.2951 67.4499
42
+ S 53.4559 92.3532 67.2922
43
+ S 53.3638 92.4404 67.2791
44
+ S 53.4138 92.5736 67.3469
45
+ S 53.5012 92.6105 67.3530
46
+ S 53.4741 92.5288 67.3026
47
+ S 53.4030 92.5806 67.2885
48
+ S 53.4041 92.7579 67.2971
49
+ S 53.4643 93.1278 67.3244
50
+ S 53.4739 93.5261 67.2611
51
+ S 53.4435 93.8229 67.1104
52
+ S 53.4595 93.9770 67.0589
53
+ S 53.4632 94.0511 67.0574
54
+ S 53.4522 94.1213 66.9611
55
+ S 53.5571 94.2521 66.8369
56
+ S 53.6509 94.4239 66.6816
57
+ S 53.6773 94.5444 66.5326
58
+ S 53.5995 94.6906 66.2976
59
+ S 53.4942 94.7539 66.1150
60
+ S 53.4257 94.8441 65.8983
61
+ S 53.3616 95.0189 65.7187
62
+ S 53.3410 95.1056 65.6064
63
+ S 53.3563 95.1974 65.5147
64
+ S 53.3981 95.3437 65.4906
65
+ S 53.4504 95.4444 65.4598
66
+ S 53.4654 95.4535 65.4287
67
+ S 53.4296 95.4046 65.3445
68
+ S 53.4354 95.3933 65.2556
69
+ S 53.5157 95.4069 65.2328
70
+ S 53.5439 95.3988 65.3228
71
+ S 53.4908 95.4271 65.4292
72
+ S 53.5547 95.4321 65.5341
73
+ S 53.5668 95.3953 65.6172
74
+ S 53.5782 95.4090 65.6706
75
+ S 53.6725 95.3912 65.6643
76
+ S 53.7337 95.3354 65.6466
77
+ S 53.6871 95.2373 65.6070
78
+ S 53.5822 95.0649 65.5488
79
+ S 53.5597 94.9941 65.5476
80
+ S 53.5864 95.0713 65.5610
81
+ S 53.4817 95.1963 65.5231
82
+ S 53.3615 95.3761 65.4190
83
+ S 53.2189 95.5094 65.3022
84
+ S 53.1418 95.5946 65.1538
85
+ S 53.1857 95.6884 65.0235
86
+ S 53.2787 95.8619 64.9578
87
+ S 53.2467 95.9505 64.8690
88
+ S 53.1658 96.0044 64.6849
89
+ S 53.1184 96.1576 64.5483
90
+ S 53.1187 96.3384 64.3413
91
+ S 53.1390 96.5155 64.1121
92
+ S 53.2050 96.6911 63.8893
93
+ S 53.1669 96.8415 63.7401
94
+ S 53.0919 96.9540 63.6418
95
+ S 53.0924 97.0051 63.5251
96
+ S 53.1294 97.0509 63.4644
97
+ S 53.1443 97.1422 63.4130
98
+ S 53.1258 97.1772 63.3815
99
+ S 53.1316 97.2524 63.3977
100
+ S 53.1541 97.3732 63.4023
101
+ S 53.2166 97.5342 63.3802
102
+ S 53.3574 97.6537 63.2653
103
+ S 53.4455 97.7730 63.1807
104
+ S 53.5032 97.9970 63.1068
105
+ S 53.6086 98.2457 63.1004
106
+ S 53.6828 98.4301 63.0394
107
+ S 53.7742 98.5716 62.8785
108
+ S 53.8357 98.6865 62.7189
109
+ S 53.7549 98.7080 62.4545
110
+ S 53.6744 98.7568 62.2653
111
+ S 53.6378 98.8967 62.2314
112
+ S 53.6094 99.0355 62.2558
113
+ S 53.6081 99.0752 62.2805
114
+ S 53.5715 99.1531 62.3019
115
+ S 53.5106 99.2803 62.3232
116
+ S 53.4762 99.3565 62.3623
117
+ S 53.4489 99.4589 62.4159
118
+ S 53.4146 99.5194 62.4496
119
+ S 53.3622 99.5815 62.3819
120
+ S 53.3372 99.6315 62.3164
121
+ S 53.3758 99.7619 62.2848
122
+ S 53.4011 99.8922 62.3108
123
+ S 53.4041 99.9697 62.2867
124
+ S 53.3638 100.1012 62.3097
125
+ S 53.3755 100.2872 62.2292
126
+ S 53.4745 100.5541 62.1070
127
+ S 53.5547 100.8529 62.0348
128
+ S 53.5044 101.0232 61.8483
129
+ S 53.4074 101.1948 61.6518
130
+ S 53.4043 101.2822 61.5580
131
+ S 53.4107 101.2814 61.4164
132
+ S 53.4066 101.3347 61.3080
133
+ S 53.4524 101.4304 61.2705
134
+ S 53.5533 101.5237 61.1859
135
+ S 53.6679 101.6684 61.0239
5eqy_ligand_70_209_dock2/MCpath19.xyz ADDED
@@ -0,0 +1,179 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 177
2
+ 177
3
+ S 52.9656 92.8045 67.5564
4
+ S 52.9010 92.7722 67.5617
5
+ S 52.9029 92.7379 67.5959
6
+ S 52.9609 92.7293 67.6589
7
+ S 52.9976 92.7996 67.7205
8
+ S 53.0046 92.9011 67.7221
9
+ S 52.9603 92.9677 67.6529
10
+ S 52.8956 93.0336 67.5273
11
+ S 52.8674 93.1532 67.4160
12
+ S 52.7997 93.2307 67.2775
13
+ S 52.7199 93.2709 67.1738
14
+ S 52.7054 93.4417 67.1572
15
+ S 52.7242 93.5036 67.1985
16
+ S 52.8778 93.4260 67.2017
17
+ S 53.0265 93.3257 67.1936
18
+ S 53.0602 93.1906 67.1215
19
+ S 53.1299 93.0369 67.1162
20
+ S 53.1944 92.9685 67.2357
21
+ S 53.2778 92.9365 67.4223
22
+ S 53.3683 92.9066 67.5108
23
+ S 53.4641 92.9558 67.5662
24
+ S 53.5741 93.0644 67.5664
25
+ S 53.6957 93.1105 67.6376
26
+ S 53.7771 93.1787 67.6089
27
+ S 53.7907 93.1192 67.5504
28
+ S 53.7865 93.1163 67.5488
29
+ S 53.7936 93.1753 67.5711
30
+ S 53.7290 93.1608 67.5283
31
+ S 53.6876 93.1753 67.4743
32
+ S 53.7512 93.2262 67.3225
33
+ S 53.8026 93.2882 67.1506
34
+ S 53.7426 93.4844 67.1228
35
+ S 53.5843 93.6006 67.1652
36
+ S 53.4907 93.6618 67.1743
37
+ S 53.3948 93.7548 67.2490
38
+ S 53.3753 93.8368 67.3088
39
+ S 53.3410 93.8962 67.2292
40
+ S 53.3787 93.9730 67.1667
41
+ S 53.5615 94.0798 67.1241
42
+ S 53.5841 94.0972 67.0599
43
+ S 53.4942 94.2303 67.0313
44
+ S 53.4071 94.4245 67.0151
45
+ S 53.3785 94.6024 67.0366
46
+ S 53.3668 94.7677 67.0665
47
+ S 53.3013 94.7841 66.9921
48
+ S 53.1568 94.6755 66.8558
49
+ S 53.0519 94.6214 66.5705
50
+ S 52.9716 94.6624 66.3148
51
+ S 52.7904 94.7622 66.1805
52
+ S 52.7087 94.8570 66.1245
53
+ S 52.5897 94.9791 66.0746
54
+ S 52.4182 94.9890 65.9735
55
+ S 52.3455 94.9744 65.8535
56
+ S 52.3311 94.7723 65.7220
57
+ S 52.3334 94.5711 65.5762
58
+ S 52.3247 94.4486 65.5110
59
+ S 52.2201 94.3815 65.5152
60
+ S 52.2025 94.3593 65.5244
61
+ S 52.2815 94.2948 65.4952
62
+ S 52.3396 94.2956 65.4485
63
+ S 52.3345 94.3168 65.4452
64
+ S 52.3254 94.2896 65.4338
65
+ S 52.2859 94.3275 65.4285
66
+ S 52.2767 94.3686 65.4200
67
+ S 52.3878 94.4394 65.3314
68
+ S 52.4636 94.5359 65.1599
69
+ S 52.5338 94.5566 64.9582
70
+ S 52.6168 94.4629 64.7371
71
+ S 52.6599 94.4446 64.5696
72
+ S 52.6355 94.5428 64.4590
73
+ S 52.6231 94.6878 64.3163
74
+ S 52.6534 94.8707 64.1219
75
+ S 52.6072 95.0491 63.9504
76
+ S 52.5318 95.1838 63.8334
77
+ S 52.4635 95.2703 63.8159
78
+ S 52.4018 95.3193 63.8336
79
+ S 52.3267 95.3096 63.8510
80
+ S 52.3215 95.3439 63.8064
81
+ S 52.4862 95.3786 63.6500
82
+ S 52.5585 95.4290 63.5334
83
+ S 52.5620 95.4924 63.4824
84
+ S 52.5843 95.5677 63.3837
85
+ S 52.5899 95.7131 63.2063
86
+ S 52.5854 95.9010 63.0995
87
+ S 52.5402 96.0420 63.0524
88
+ S 52.5091 96.1011 63.0776
89
+ S 52.4256 96.2021 63.1143
90
+ S 52.3313 96.2643 63.1093
91
+ S 52.3666 96.3142 63.1583
92
+ S 52.4232 96.3093 63.1470
93
+ S 52.4586 96.3902 63.1118
94
+ S 52.4901 96.4509 63.1988
95
+ S 52.6019 96.4997 63.2988
96
+ S 52.6356 96.5065 63.3850
97
+ S 52.6396 96.4489 63.4342
98
+ S 52.6099 96.3818 63.4625
99
+ S 52.5465 96.4219 63.4370
100
+ S 52.4425 96.4997 63.3723
101
+ S 52.3641 96.6611 63.3540
102
+ S 52.3409 96.8517 63.3924
103
+ S 52.2705 97.0476 63.3997
104
+ S 52.1439 97.2036 63.4746
105
+ S 52.0749 97.3098 63.5622
106
+ S 52.1479 97.4334 63.6669
107
+ S 52.1586 97.5599 63.7677
108
+ S 52.1306 97.6549 63.8521
109
+ S 52.1695 97.7089 63.8308
110
+ S 52.1812 97.7348 63.6968
111
+ S 52.1295 97.7314 63.5775
112
+ S 52.1000 97.7720 63.4636
113
+ S 51.9956 97.8421 63.4614
114
+ S 51.8245 97.9183 63.4486
115
+ S 51.6084 98.0077 63.2987
116
+ S 51.4553 98.1489 63.1436
117
+ S 51.3713 98.2877 62.9760
118
+ S 51.2557 98.4971 62.8381
119
+ S 51.2055 98.7456 62.7021
120
+ S 51.3299 98.8014 62.5129
121
+ S 51.5220 98.9001 62.2936
122
+ S 51.6719 99.2262 62.1086
123
+ S 51.6515 99.5841 61.9159
124
+ S 51.5610 99.8247 61.7472
125
+ S 51.5250 100.0574 61.6602
126
+ S 51.5641 100.2532 61.6315
127
+ S 51.6187 100.4052 61.6025
128
+ S 51.6505 100.5463 61.5456
129
+ S 51.6394 100.4816 61.5230
130
+ S 51.5565 100.3638 61.5972
131
+ S 51.3711 100.2407 61.7192
132
+ S 51.2126 100.1342 61.8153
133
+ S 51.2317 100.0504 61.7977
134
+ S 51.3123 100.0197 61.7807
135
+ S 51.3634 100.0065 61.8418
136
+ S 51.4290 100.0082 61.9717
137
+ S 51.4665 100.0081 62.1270
138
+ S 51.4299 100.0009 62.2988
139
+ S 51.3857 100.0032 62.5768
140
+ S 51.2717 99.9450 62.8128
141
+ S 51.1859 99.8971 62.9970
142
+ S 51.1665 99.8989 63.1934
143
+ S 51.1654 99.7946 63.2857
144
+ S 51.2842 99.7344 63.2972
145
+ S 51.5032 99.7791 63.3464
146
+ S 51.6742 99.8182 63.3560
147
+ S 51.7713 99.7924 63.2899
148
+ S 51.8587 99.8138 63.2451
149
+ S 51.8931 99.8380 63.2742
150
+ S 51.8349 99.8099 63.3628
151
+ S 51.7740 99.7983 63.4597
152
+ S 51.7709 99.8979 63.4701
153
+ S 51.7401 100.0425 63.4359
154
+ S 51.6529 100.2846 63.3750
155
+ S 51.5418 100.5887 63.3640
156
+ S 51.5312 100.8086 63.3446
157
+ S 51.5299 100.9239 63.2535
158
+ S 51.4376 100.9605 63.0870
159
+ S 51.3899 101.0562 63.0501
160
+ S 51.3450 101.1642 63.0683
161
+ S 51.3524 101.3445 63.0683
162
+ S 51.3970 101.5144 63.0660
163
+ S 51.4000 101.7281 63.0955
164
+ S 51.4107 101.8442 63.0936
165
+ S 51.3904 101.8158 63.0877
166
+ S 51.4530 101.7776 63.0974
167
+ S 51.5614 101.7424 63.1151
168
+ S 51.6087 101.6883 63.0637
169
+ S 51.5398 101.6141 63.1317
170
+ S 51.4383 101.4943 63.2066
171
+ S 51.5204 101.4576 63.2996
172
+ S 51.5949 101.4736 63.4491
173
+ S 51.6807 101.5069 63.5709
174
+ S 51.7316 101.5884 63.6010
175
+ S 51.6963 101.7364 63.5638
176
+ S 51.6711 101.9918 63.5464
177
+ S 51.6347 102.3101 63.5277
178
+ S 51.5783 102.5414 63.5305
179
+ S 51.5464 102.6907 63.5546
5eqy_ligand_70_209_dock2/MCpath2.xyz ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 125
2
+ 125
3
+ S 52.7793 92.6004 67.4814
4
+ S 52.8132 92.6336 67.5224
5
+ S 52.8080 92.6146 67.5634
6
+ S 52.8037 92.5233 67.6397
7
+ S 52.8222 92.3875 67.7045
8
+ S 52.8646 92.3330 67.7893
9
+ S 52.9138 92.3270 67.8507
10
+ S 52.8926 92.3501 67.8586
11
+ S 52.8800 92.4110 67.8161
12
+ S 52.8402 92.3918 67.7673
13
+ S 52.7783 92.3750 67.7547
14
+ S 52.7853 92.4116 67.8045
15
+ S 52.7717 92.4624 67.8030
16
+ S 52.6299 92.5307 67.8022
17
+ S 52.4823 92.5065 67.7656
18
+ S 52.3927 92.4403 67.6283
19
+ S 52.3161 92.4116 67.5008
20
+ S 52.3044 92.3936 67.4516
21
+ S 52.3103 92.4557 67.4818
22
+ S 52.3194 92.6130 67.4608
23
+ S 52.2873 92.7153 67.4296
24
+ S 52.2707 92.8595 67.4052
25
+ S 52.3634 93.1068 67.4150
26
+ S 52.3781 93.2922 67.4578
27
+ S 52.3812 93.3539 67.4116
28
+ S 52.3583 93.3677 67.2200
29
+ S 52.3662 93.4820 67.0889
30
+ S 52.3433 93.6598 67.0630
31
+ S 52.2884 93.8216 67.0336
32
+ S 52.2065 93.9801 66.9367
33
+ S 52.1174 94.1088 66.8028
34
+ S 52.1334 94.1635 66.7705
35
+ S 52.1780 94.0932 66.7508
36
+ S 52.1956 93.8887 66.6616
37
+ S 52.2159 93.7286 66.5648
38
+ S 52.2291 93.7321 66.4950
39
+ S 52.2293 93.8626 66.4630
40
+ S 52.2204 94.0071 66.4844
41
+ S 52.1952 94.0476 66.5089
42
+ S 52.1453 94.1548 66.4788
43
+ S 52.2002 94.2872 66.4767
44
+ S 52.3619 94.3959 66.3793
45
+ S 52.5964 94.5740 66.1767
46
+ S 52.6803 94.7679 66.0137
47
+ S 52.5821 94.9331 65.9795
48
+ S 52.5176 94.9505 65.9009
49
+ S 52.4468 94.8106 65.7059
50
+ S 52.3531 94.7869 65.5006
51
+ S 52.2884 94.9258 65.4532
52
+ S 52.3429 95.0822 65.4689
53
+ S 52.4044 95.2638 65.4400
54
+ S 52.4118 95.3091 65.3651
55
+ S 52.3938 95.2595 65.3604
56
+ S 52.3330 95.1358 65.4817
57
+ S 52.2349 95.0839 65.5673
58
+ S 52.1846 95.1405 65.5977
59
+ S 52.2635 95.2300 65.5864
60
+ S 52.4088 95.2538 65.5215
61
+ S 52.5214 95.2105 65.2918
62
+ S 52.5348 95.1925 65.1271
63
+ S 52.4513 95.1687 64.9818
64
+ S 52.4296 95.1459 64.8821
65
+ S 52.4664 95.1727 64.6538
66
+ S 52.4712 95.2188 64.3503
67
+ S 52.4791 95.2267 64.0011
68
+ S 52.4870 95.2328 63.7304
69
+ S 52.4828 95.2950 63.5891
70
+ S 52.4790 95.3318 63.4908
71
+ S 52.4168 95.3648 63.3924
72
+ S 52.3976 95.4637 63.3044
73
+ S 52.3250 95.5816 63.2265
74
+ S 52.2907 95.6556 63.1319
75
+ S 52.3587 95.6684 62.9798
76
+ S 52.4003 95.6724 62.8443
77
+ S 52.4913 95.6655 62.8189
78
+ S 52.4693 95.6687 62.8397
79
+ S 52.4355 95.7661 62.8619
80
+ S 52.4611 95.8861 62.7758
81
+ S 52.5088 95.8822 62.6442
82
+ S 52.4855 95.9365 62.5707
83
+ S 52.4405 96.1978 62.6403
84
+ S 52.4121 96.5154 62.6991
85
+ S 52.4529 96.6379 62.5975
86
+ S 52.4717 96.7290 62.4552
87
+ S 52.3982 96.8915 62.3832
88
+ S 52.3232 97.0386 62.4070
89
+ S 52.2930 97.1333 62.5189
90
+ S 52.2868 97.0279 62.5534
91
+ S 52.2697 96.9161 62.5175
92
+ S 52.2640 96.9186 62.4590
93
+ S 52.2778 96.9912 62.3352
94
+ S 52.2537 97.1534 62.2087
95
+ S 52.2766 97.3626 62.1891
96
+ S 52.3587 97.5315 62.2809
97
+ S 52.5089 97.6678 62.4085
98
+ S 52.6235 97.7654 62.4806
99
+ S 52.7006 97.7860 62.5197
100
+ S 52.7073 97.7770 62.4939
101
+ S 52.6795 97.8453 62.5004
102
+ S 52.6066 97.8542 62.6043
103
+ S 52.5956 97.8269 62.7034
104
+ S 52.5679 97.9307 62.8699
105
+ S 52.5187 98.0681 62.9476
106
+ S 52.4644 98.2295 62.9361
107
+ S 52.4450 98.3418 62.8966
108
+ S 52.3946 98.5014 62.8850
109
+ S 52.3324 98.6517 62.8238
110
+ S 52.2368 98.6987 62.7315
111
+ S 52.2384 98.7876 62.6616
112
+ S 52.3078 98.8169 62.5537
113
+ S 52.3355 98.9833 62.5512
114
+ S 52.3655 99.1592 62.5504
115
+ S 52.4343 99.3362 62.4992
116
+ S 52.4397 99.5498 62.3618
117
+ S 52.2748 99.7006 62.3147
118
+ S 52.1425 99.6935 62.2234
119
+ S 51.9974 99.6839 62.2512
120
+ S 51.8820 99.6258 62.1898
121
+ S 51.7357 99.5393 62.0347
122
+ S 51.6057 99.5284 61.8676
123
+ S 51.4497 99.5709 61.7137
124
+ S 51.3188 99.6223 61.5463
125
+ S 51.2079 99.6949 61.3800
126
+ S 51.1164 99.7604 61.1541
127
+ S 51.0730 99.8737 60.9436
5eqy_ligand_70_209_dock2/MCpath20.xyz ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 136
2
+ 136
3
+ S 53.4423 92.4785 67.2528
4
+ S 53.4335 92.4432 67.2337
5
+ S 53.3947 92.4441 67.1592
6
+ S 53.4095 92.4293 67.0965
7
+ S 53.4591 92.4206 67.1700
8
+ S 53.5145 92.4421 67.2625
9
+ S 53.4828 92.4991 67.3116
10
+ S 53.3651 92.5011 67.3245
11
+ S 53.2896 92.4820 67.4009
12
+ S 53.3368 92.4254 67.5081
13
+ S 53.3408 92.4103 67.4838
14
+ S 53.3277 92.4052 67.3853
15
+ S 53.3904 92.4101 67.2839
16
+ S 53.4790 92.4572 67.3020
17
+ S 53.5571 92.5599 67.2866
18
+ S 53.6006 92.5788 67.2842
19
+ S 53.6216 92.5853 67.3500
20
+ S 53.5622 92.6441 67.3753
21
+ S 53.3982 92.6128 67.4456
22
+ S 53.2835 92.5695 67.5799
23
+ S 53.2494 92.4887 67.5948
24
+ S 53.1691 92.3383 67.5574
25
+ S 53.1212 92.2064 67.5047
26
+ S 53.1028 92.1610 67.4655
27
+ S 53.1032 92.1553 67.4699
28
+ S 53.0897 92.2299 67.6172
29
+ S 53.0623 92.2778 67.6952
30
+ S 52.9838 92.3645 67.7893
31
+ S 52.7421 92.4400 67.9029
32
+ S 52.4094 92.4780 67.9350
33
+ S 51.9887 92.4868 67.8705
34
+ S 51.6814 92.4691 67.7877
35
+ S 51.4395 92.3446 67.6763
36
+ S 51.2832 92.3513 67.6377
37
+ S 51.1313 92.5005 67.5985
38
+ S 51.0170 92.6684 67.5191
39
+ S 51.0875 92.7627 67.3354
40
+ S 51.2141 92.9396 67.2180
41
+ S 51.2362 93.1430 67.2304
42
+ S 51.2932 93.2551 67.2748
43
+ S 51.3662 93.2839 67.3123
44
+ S 51.4492 93.2735 67.3719
45
+ S 51.5232 93.2821 67.3933
46
+ S 51.4996 93.2662 67.3893
47
+ S 51.4820 93.3273 67.3625
48
+ S 51.6294 93.4921 67.4252
49
+ S 51.7940 93.6744 67.4686
50
+ S 51.8819 93.7982 67.4169
51
+ S 51.8907 93.9039 67.3130
52
+ S 51.8825 93.9704 67.1712
53
+ S 51.8552 94.0339 67.0521
54
+ S 51.7559 94.1190 66.9622
55
+ S 51.6663 94.2256 66.7473
56
+ S 51.6294 94.2539 66.4755
57
+ S 51.5658 94.2321 66.2335
58
+ S 51.3751 94.3069 66.0700
59
+ S 51.1948 94.3939 65.9090
60
+ S 51.0862 94.3617 65.7965
61
+ S 51.0839 94.2698 65.7008
62
+ S 51.0592 94.1146 65.6106
63
+ S 51.0573 94.1179 65.6493
64
+ S 51.0605 94.1683 65.7768
65
+ S 51.0416 94.1872 65.8508
66
+ S 51.0485 94.1993 65.8355
67
+ S 51.0710 94.2557 65.7312
68
+ S 51.1523 94.2853 65.5547
69
+ S 51.3048 94.3291 65.2991
70
+ S 51.5516 94.4755 65.0425
71
+ S 51.6868 94.5653 64.9464
72
+ S 51.7471 94.5230 64.8742
73
+ S 51.7645 94.4234 64.8940
74
+ S 51.7095 94.3505 64.9294
75
+ S 51.5876 94.3509 65.0045
76
+ S 51.5467 94.3852 65.0832
77
+ S 51.6323 94.4811 65.1149
78
+ S 51.8191 94.5677 65.1684
79
+ S 52.0151 94.5942 65.1527
80
+ S 52.1025 94.6941 65.0798
81
+ S 52.2384 94.7878 64.9725
82
+ S 52.3840 94.9332 64.8798
83
+ S 52.5535 95.0993 64.8087
84
+ S 52.7146 95.1916 64.7406
85
+ S 52.6984 95.2628 64.7158
86
+ S 52.6448 95.3408 64.7154
87
+ S 52.6650 95.4222 64.6999
88
+ S 52.6500 95.4910 64.6135
89
+ S 52.6422 95.5728 64.4072
90
+ S 52.7292 95.6579 64.1969
91
+ S 52.7483 95.7160 64.1114
92
+ S 52.6585 95.7372 64.0732
93
+ S 52.6332 95.8656 64.0448
94
+ S 52.6343 95.9516 64.0053
95
+ S 52.6114 95.9286 63.9930
96
+ S 52.6531 95.8594 64.0103
97
+ S 52.7019 95.8880 64.0860
98
+ S 52.6947 95.9769 64.2367
99
+ S 52.6858 96.0782 64.3662
100
+ S 52.6817 96.0979 64.3921
101
+ S 52.6542 96.0478 64.3425
102
+ S 52.5377 96.0925 64.2961
103
+ S 52.3555 96.1593 64.2603
104
+ S 52.2489 96.3306 64.2469
105
+ S 52.1510 96.5322 64.2487
106
+ S 52.0519 96.6968 64.3100
107
+ S 51.9588 96.5834 64.3585
108
+ S 51.7129 96.4310 64.3940
109
+ S 51.4013 96.3046 64.4725
110
+ S 51.1351 96.2225 64.6070
111
+ S 51.0098 96.1452 64.7461
112
+ S 50.9924 95.9931 64.8750
113
+ S 50.8938 95.8132 65.0086
114
+ S 50.7595 95.6374 65.1469
115
+ S 50.6572 95.5825 65.2797
116
+ S 50.5894 95.5938 65.4876
117
+ S 50.5841 95.6235 65.6419
118
+ S 50.5171 95.6318 65.7547
119
+ S 50.4243 95.6374 65.7398
120
+ S 50.2887 95.6752 65.6485
121
+ S 50.1483 95.7306 65.6031
122
+ S 50.1367 95.7612 65.5406
123
+ S 50.1431 95.8441 65.4148
124
+ S 50.2147 95.9540 65.3031
125
+ S 50.3132 96.0300 65.2397
126
+ S 50.3953 96.1488 65.2730
127
+ S 50.4568 96.2519 65.2738
128
+ S 50.4320 96.2909 65.2308
129
+ S 50.4204 96.3008 65.1178
130
+ S 50.3772 96.2950 64.9994
131
+ S 50.3046 96.3635 64.9204
132
+ S 50.2043 96.3643 64.7585
133
+ S 50.0354 96.4167 64.5490
134
+ S 49.8459 96.4865 64.2266
135
+ S 49.5360 96.6272 63.9077
136
+ S 49.3675 96.8493 63.5544
137
+ S 49.3354 96.9896 63.1977
138
+ S 49.3195 97.0212 62.8174
5eqy_ligand_70_209_dock2/MCpath21.xyz ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 155
2
+ 155
3
+ S 53.1077 92.5244 67.4194
4
+ S 53.1021 92.5496 67.3315
5
+ S 53.1920 92.6127 67.2597
6
+ S 53.2719 92.6023 67.1696
7
+ S 53.2792 92.5762 67.1380
8
+ S 53.2816 92.6405 67.2747
9
+ S 53.3212 92.6935 67.4223
10
+ S 53.3926 92.6296 67.5138
11
+ S 53.5351 92.5258 67.5353
12
+ S 53.6856 92.5470 67.5455
13
+ S 53.7573 92.5281 67.4621
14
+ S 53.7778 92.5377 67.3757
15
+ S 53.7529 92.4760 67.2749
16
+ S 53.8090 92.4363 67.3338
17
+ S 53.8387 92.3861 67.4706
18
+ S 53.7093 92.3923 67.5591
19
+ S 53.5354 92.4272 67.6174
20
+ S 53.4063 92.4793 67.7264
21
+ S 53.3454 92.5775 67.8130
22
+ S 53.2857 92.6682 67.8339
23
+ S 53.2712 92.7339 67.7964
24
+ S 53.2610 92.8320 67.6681
25
+ S 53.2080 93.0266 67.5044
26
+ S 53.1855 93.3301 67.3795
27
+ S 53.1940 93.5384 67.2209
28
+ S 53.2611 93.7538 66.9903
29
+ S 53.3405 94.0029 66.8089
30
+ S 53.3530 94.1389 66.6118
31
+ S 53.3244 94.2250 66.4147
32
+ S 53.3536 94.4008 66.2450
33
+ S 53.3675 94.4875 66.0711
34
+ S 53.4103 94.5282 66.0021
35
+ S 53.4907 94.5559 65.9517
36
+ S 53.4569 94.5222 65.9599
37
+ S 53.3326 94.4963 65.9022
38
+ S 53.1986 94.5640 66.0110
39
+ S 53.1753 94.6188 66.2147
40
+ S 53.2112 94.5598 66.2933
41
+ S 53.2613 94.4758 66.3011
42
+ S 53.3939 94.3530 66.2826
43
+ S 53.4811 94.2737 66.2210
44
+ S 53.5306 94.2199 66.1644
45
+ S 53.5255 94.1688 66.1941
46
+ S 53.4964 94.1214 66.2226
47
+ S 53.3878 94.1100 66.2991
48
+ S 53.2903 94.1566 66.4509
49
+ S 53.2606 94.1814 66.6043
50
+ S 53.1593 94.2697 66.7483
51
+ S 53.1153 94.3948 66.8526
52
+ S 53.1094 94.4481 66.8472
53
+ S 53.1690 94.4069 66.7024
54
+ S 53.3386 94.4097 66.5551
55
+ S 53.4934 94.4819 66.4458
56
+ S 53.5219 94.5216 66.2994
57
+ S 53.4884 94.5832 66.1382
58
+ S 53.5311 94.7224 65.9909
59
+ S 53.5380 94.9371 65.8841
60
+ S 53.4976 95.1266 65.6979
61
+ S 53.4576 95.3211 65.4900
62
+ S 53.4709 95.5777 65.2441
63
+ S 53.4660 95.8453 65.1708
64
+ S 53.4026 96.0295 65.1582
65
+ S 53.3053 96.1167 65.0478
66
+ S 53.3683 96.1743 64.9351
67
+ S 53.5168 96.2816 64.8848
68
+ S 53.6139 96.3442 64.8440
69
+ S 53.6592 96.3803 64.7893
70
+ S 53.6540 96.3470 64.7421
71
+ S 53.6366 96.2511 64.6685
72
+ S 53.4807 96.1441 64.5259
73
+ S 53.3041 96.1082 64.3886
74
+ S 53.3158 96.1573 64.2472
75
+ S 53.4791 96.2422 64.1162
76
+ S 53.5700 96.3462 64.0319
77
+ S 53.5714 96.5190 64.0279
78
+ S 53.6323 96.5971 63.9623
79
+ S 53.6442 96.5498 63.8442
80
+ S 53.6848 96.4372 63.7633
81
+ S 53.6718 96.2882 63.6944
82
+ S 53.6257 96.1666 63.6087
83
+ S 53.6916 96.1196 63.5506
84
+ S 53.7695 96.1517 63.4279
85
+ S 53.8275 96.1874 63.2510
86
+ S 53.8666 96.2213 63.0860
87
+ S 53.7909 96.2655 62.9780
88
+ S 53.6274 96.4512 62.9062
89
+ S 53.4437 96.7006 62.7650
90
+ S 53.3192 96.9597 62.6215
91
+ S 53.2781 97.1892 62.5501
92
+ S 53.2184 97.4183 62.5123
93
+ S 53.0904 97.6277 62.4828
94
+ S 52.9687 97.7267 62.4215
95
+ S 52.9252 97.7426 62.4605
96
+ S 52.9251 97.7683 62.5051
97
+ S 52.9041 97.8162 62.5898
98
+ S 52.8697 97.7582 62.6395
99
+ S 52.9075 97.7542 62.7147
100
+ S 52.9032 97.7673 62.8129
101
+ S 52.9173 97.8107 62.9300
102
+ S 52.9715 97.8007 62.9834
103
+ S 52.8900 97.8005 63.0990
104
+ S 52.7514 97.8066 63.3321
105
+ S 52.6697 97.8365 63.6096
106
+ S 52.5828 97.9548 63.9452
107
+ S 52.4223 98.0231 64.2122
108
+ S 52.3289 97.9276 64.3581
109
+ S 52.3570 97.7918 64.3984
110
+ S 52.3372 97.6840 64.3941
111
+ S 52.3015 97.5111 64.4321
112
+ S 52.2392 97.3285 64.4716
113
+ S 52.2620 97.2206 64.5110
114
+ S 52.2355 97.1295 64.5982
115
+ S 52.1872 97.0771 64.5857
116
+ S 52.2230 97.1184 64.6047
117
+ S 52.1961 97.1769 64.7064
118
+ S 52.1082 97.2168 64.8349
119
+ S 52.0786 97.1747 64.9180
120
+ S 52.0846 97.1631 64.9992
121
+ S 52.1467 97.2262 65.0468
122
+ S 52.1272 97.2130 65.1423
123
+ S 52.0655 97.2102 65.1683
124
+ S 52.1377 97.2252 65.3059
125
+ S 52.1524 97.2360 65.4206
126
+ S 52.1279 97.2312 65.3816
127
+ S 52.1810 97.2314 65.3223
128
+ S 52.3378 97.2556 65.4337
129
+ S 52.5293 97.2864 65.5752
130
+ S 52.6021 97.3253 65.6157
131
+ S 52.6249 97.4486 65.6825
132
+ S 52.6759 97.6333 65.7721
133
+ S 52.7515 97.7827 65.7391
134
+ S 52.6697 97.8721 65.6518
135
+ S 52.5185 97.9426 65.5315
136
+ S 52.4982 97.9939 65.3935
137
+ S 52.5002 98.0862 65.1886
138
+ S 52.5069 98.1769 64.9914
139
+ S 52.5532 98.3561 64.7776
140
+ S 52.5526 98.5824 64.4628
141
+ S 52.5468 98.8383 64.2443
142
+ S 52.5279 99.0210 64.0764
143
+ S 52.5306 99.1767 63.8111
144
+ S 52.5958 99.3000 63.5414
145
+ S 52.6415 99.3457 63.2666
146
+ S 52.6540 99.4879 63.0896
147
+ S 52.6403 99.6754 62.9306
148
+ S 52.6935 99.8672 62.8531
149
+ S 52.7329 100.0021 62.7970
150
+ S 52.7919 100.1474 62.7539
151
+ S 52.8423 100.2001 62.6930
152
+ S 52.8268 100.2456 62.6137
153
+ S 52.7117 100.3527 62.4461
154
+ S 52.5104 100.5493 62.2701
155
+ S 52.3709 100.7848 62.2064
156
+ S 52.2860 100.9765 62.1130
157
+ S 52.3139 101.0250 62.0122
5eqy_ligand_70_209_dock2/MCpath22.xyz ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 151
2
+ 151
3
+ S 53.0804 92.6616 67.2866
4
+ S 53.0115 92.6781 67.2943
5
+ S 52.9356 92.6476 67.3297
6
+ S 52.8528 92.6111 67.3697
7
+ S 52.8950 92.6091 67.4953
8
+ S 52.9778 92.5825 67.6646
9
+ S 53.0462 92.5760 67.7957
10
+ S 53.0916 92.6038 67.8630
11
+ S 53.1637 92.5352 67.9346
12
+ S 53.2717 92.3886 67.9908
13
+ S 53.3919 92.2253 68.1305
14
+ S 53.5343 92.0749 68.2514
15
+ S 53.5900 91.9934 68.3148
16
+ S 53.5018 91.9718 68.3622
17
+ S 53.3955 91.8840 68.4089
18
+ S 53.3201 91.7769 68.4646
19
+ S 53.3435 91.7428 68.5851
20
+ S 53.3230 91.7273 68.6589
21
+ S 53.3179 91.8012 68.7600
22
+ S 53.3222 91.9660 68.8823
23
+ S 53.2484 92.1135 68.9860
24
+ S 53.0753 92.1391 69.0095
25
+ S 52.9668 92.1783 68.9541
26
+ S 52.9282 92.1174 68.9142
27
+ S 52.7240 92.1066 68.8960
28
+ S 52.5748 92.1473 68.8797
29
+ S 52.4737 92.1418 68.8065
30
+ S 52.3678 92.1537 68.7355
31
+ S 52.3213 92.1697 68.7240
32
+ S 52.3176 92.2047 68.7919
33
+ S 52.2706 92.2766 68.8158
34
+ S 52.2180 92.3472 68.7052
35
+ S 52.2000 92.3199 68.5543
36
+ S 52.1274 92.3560 68.4448
37
+ S 52.0762 92.4026 68.3100
38
+ S 52.0134 92.4993 68.2733
39
+ S 51.8846 92.5159 68.3169
40
+ S 51.7026 92.4297 68.3303
41
+ S 51.5302 92.4642 68.3517
42
+ S 51.4040 92.5666 68.2784
43
+ S 51.3909 92.6132 68.0511
44
+ S 51.3501 92.7071 67.9564
45
+ S 51.2490 92.7423 67.9493
46
+ S 51.2463 92.8109 67.8433
47
+ S 51.3488 92.8018 67.7122
48
+ S 51.4598 92.8742 67.6105
49
+ S 51.5681 93.0675 67.5650
50
+ S 51.6364 93.2207 67.4496
51
+ S 51.7308 93.3277 67.2857
52
+ S 51.8540 93.3948 67.1747
53
+ S 52.0401 93.4774 67.0835
54
+ S 52.1564 93.6140 66.9569
55
+ S 52.2615 93.7393 66.7791
56
+ S 52.3512 93.8612 66.6558
57
+ S 52.4940 93.9629 66.6460
58
+ S 52.5986 94.0004 66.5989
59
+ S 52.5319 94.0469 66.5298
60
+ S 52.4182 94.0477 66.6029
61
+ S 52.3549 94.0341 66.6700
62
+ S 52.3324 94.0277 66.7685
63
+ S 52.3282 94.0397 66.9081
64
+ S 52.4427 93.9830 67.0051
65
+ S 52.5097 93.9918 67.1208
66
+ S 52.6087 93.9916 67.2632
67
+ S 52.7725 94.0062 67.3133
68
+ S 52.9106 94.1526 67.3642
69
+ S 52.9734 94.3592 67.4088
70
+ S 52.9999 94.3994 67.5206
71
+ S 52.9851 94.4345 67.6472
72
+ S 52.8369 94.4834 67.6999
73
+ S 52.6754 94.5234 67.6175
74
+ S 52.5505 94.5258 67.4933
75
+ S 52.4534 94.6243 67.4804
76
+ S 52.4091 94.6700 67.5012
77
+ S 52.4004 94.7658 67.4924
78
+ S 52.3840 94.9268 67.4807
79
+ S 52.3602 94.9912 67.4513
80
+ S 52.3766 95.0191 67.4869
81
+ S 52.4478 95.0225 67.3684
82
+ S 52.4120 94.9427 67.2918
83
+ S 52.3674 94.8718 67.2025
84
+ S 52.3194 94.8737 67.1244
85
+ S 52.3448 94.9746 67.0470
86
+ S 52.3850 95.0578 66.9636
87
+ S 52.4311 95.1644 66.8629
88
+ S 52.4924 95.2486 66.6235
89
+ S 52.4683 95.2811 66.2800
90
+ S 52.4347 95.3193 65.8908
91
+ S 52.3910 95.3849 65.5614
92
+ S 52.3704 95.4843 65.2946
93
+ S 52.4210 95.6937 65.0860
94
+ S 52.5469 95.8405 64.9388
95
+ S 52.6210 95.9149 64.8470
96
+ S 52.6996 95.9304 64.7519
97
+ S 52.8329 95.9772 64.6807
98
+ S 52.8699 96.0464 64.5691
99
+ S 52.8682 96.1074 64.4564
100
+ S 52.7653 96.0964 64.2997
101
+ S 52.5787 96.0535 64.2110
102
+ S 52.4931 95.9478 64.1434
103
+ S 52.5672 95.9173 64.1714
104
+ S 52.7073 95.9881 64.2150
105
+ S 52.8405 95.9575 64.2147
106
+ S 52.8178 95.9913 64.1911
107
+ S 52.6916 96.0324 64.1021
108
+ S 52.5957 96.1060 64.0408
109
+ S 52.6111 96.1996 64.0101
110
+ S 52.5501 96.2724 63.9435
111
+ S 52.5709 96.2908 63.8331
112
+ S 52.6648 96.3432 63.7057
113
+ S 52.6196 96.4785 63.5541
114
+ S 52.5469 96.6069 63.4328
115
+ S 52.5698 96.7162 63.2633
116
+ S 52.6226 96.7822 63.1097
117
+ S 52.5953 96.8424 63.0326
118
+ S 52.4935 96.9182 62.8805
119
+ S 52.2816 96.9131 62.8162
120
+ S 52.1233 96.8767 62.7456
121
+ S 51.9624 96.8214 62.6127
122
+ S 51.8903 96.7338 62.4878
123
+ S 51.8670 96.7420 62.4071
124
+ S 51.7730 96.8548 62.4202
125
+ S 51.5364 96.9551 62.3902
126
+ S 51.2742 97.0567 62.3542
127
+ S 51.2171 97.1579 62.2805
128
+ S 51.1022 97.2555 62.2925
129
+ S 51.0051 97.4044 62.2875
130
+ S 50.9670 97.4761 62.3318
131
+ S 50.9435 97.5065 62.4136
132
+ S 50.8868 97.4367 62.5011
133
+ S 50.7944 97.3539 62.5462
134
+ S 50.6609 97.2400 62.5966
135
+ S 50.5843 97.1263 62.6068
136
+ S 50.4984 97.1146 62.6481
137
+ S 50.4062 97.1346 62.6704
138
+ S 50.3688 97.2128 62.6785
139
+ S 50.3605 97.2746 62.6064
140
+ S 50.4057 97.3332 62.4498
141
+ S 50.4801 97.3473 62.2757
142
+ S 50.4644 97.3791 62.1490
143
+ S 50.3475 97.4124 62.1027
144
+ S 50.1986 97.5026 62.1865
145
+ S 50.0675 97.5979 62.2720
146
+ S 49.9721 97.7030 62.2332
147
+ S 49.9063 97.7667 62.1193
148
+ S 49.8242 97.9013 62.0990
149
+ S 49.6964 98.0186 62.1294
150
+ S 49.6353 98.1436 62.1579
151
+ S 49.5268 98.3413 62.1322
152
+ S 49.3630 98.5539 62.0393
153
+ S 49.1246 98.6965 61.8503
5eqy_ligand_70_209_dock2/MCpath23.xyz ADDED
@@ -0,0 +1,130 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 128
2
+ 128
3
+ S 53.4659 92.3461 67.3283
4
+ S 53.5007 92.3667 67.3216
5
+ S 53.5704 92.4469 67.3526
6
+ S 53.6064 92.4472 67.3985
7
+ S 53.5883 92.3678 67.4231
8
+ S 53.6023 92.3880 67.5630
9
+ S 53.6154 92.4278 67.6369
10
+ S 53.6204 92.4216 67.6296
11
+ S 53.6279 92.4049 67.6355
12
+ S 53.6512 92.4061 67.6666
13
+ S 53.5890 92.4941 67.7060
14
+ S 53.4535 92.5451 67.6987
15
+ S 53.3761 92.5747 67.5918
16
+ S 53.3452 92.6274 67.4521
17
+ S 53.2907 92.6272 67.3729
18
+ S 53.2781 92.5632 67.2469
19
+ S 53.2996 92.5418 67.1622
20
+ S 53.2572 92.5685 67.1292
21
+ S 53.1525 92.5748 67.1193
22
+ S 53.1138 92.5957 67.2199
23
+ S 53.2006 92.6917 67.3364
24
+ S 53.2783 92.8204 67.4392
25
+ S 53.3524 93.0319 67.4404
26
+ S 53.3999 93.1286 67.3438
27
+ S 53.4003 93.2249 67.2384
28
+ S 53.4159 93.4041 67.2051
29
+ S 53.4231 93.5498 67.1858
30
+ S 53.4453 93.5691 67.1553
31
+ S 53.5108 93.6581 67.0761
32
+ S 53.3825 93.7520 67.0624
33
+ S 53.2306 93.7353 67.0869
34
+ S 53.2106 93.7215 67.0348
35
+ S 53.2661 93.6516 66.9759
36
+ S 53.3584 93.5869 66.9620
37
+ S 53.4137 93.5876 66.9976
38
+ S 53.3551 93.7595 67.0927
39
+ S 53.3011 93.9686 67.1900
40
+ S 53.2516 93.9877 67.1753
41
+ S 53.3255 94.0027 67.0946
42
+ S 53.4318 94.0710 67.1245
43
+ S 53.5113 94.1785 67.2243
44
+ S 53.5296 94.2722 67.2468
45
+ S 53.5048 94.3391 67.1995
46
+ S 53.4601 94.4545 67.1458
47
+ S 53.4935 94.5501 67.0257
48
+ S 53.4542 94.6283 66.8053
49
+ S 53.3695 94.7464 66.4531
50
+ S 53.1878 94.9078 66.1327
51
+ S 53.0081 95.0870 65.8897
52
+ S 52.9598 95.2239 65.6464
53
+ S 52.8808 95.2588 65.5351
54
+ S 52.7889 95.3291 65.4581
55
+ S 52.8028 95.3291 65.3252
56
+ S 52.8310 95.2592 65.2174
57
+ S 52.8168 95.1442 65.2109
58
+ S 52.8072 95.1368 65.2198
59
+ S 52.7927 95.1771 65.2502
60
+ S 52.7534 95.3195 65.3872
61
+ S 52.7303 95.4523 65.4842
62
+ S 52.7827 95.5302 65.4891
63
+ S 52.7868 95.6434 65.5184
64
+ S 52.6522 95.7219 65.5229
65
+ S 52.5232 95.8772 65.4869
66
+ S 52.3897 96.0661 65.4590
67
+ S 52.1586 96.3730 65.4739
68
+ S 51.9078 96.6266 65.4296
69
+ S 51.6560 96.7992 65.2883
70
+ S 51.5483 96.8518 65.2134
71
+ S 51.5881 96.8203 65.1491
72
+ S 51.6246 96.8286 65.1944
73
+ S 51.6062 96.8622 65.2461
74
+ S 51.4917 96.8821 65.2072
75
+ S 51.3907 96.9906 65.2978
76
+ S 51.3589 97.1285 65.3338
77
+ S 51.3895 97.1819 65.2414
78
+ S 51.4429 97.2535 65.2130
79
+ S 51.4641 97.3140 65.2595
80
+ S 51.4784 97.3987 65.2554
81
+ S 51.4156 97.4773 65.2210
82
+ S 51.3525 97.5193 65.1752
83
+ S 51.3119 97.4889 65.0397
84
+ S 51.3396 97.4805 64.9958
85
+ S 51.4461 97.5329 65.0164
86
+ S 51.5271 97.5517 65.0688
87
+ S 51.6559 97.6034 65.1510
88
+ S 51.7319 97.6147 65.1293
89
+ S 51.7653 97.6953 65.1150
90
+ S 51.7779 97.8037 65.0693
91
+ S 51.6986 97.9710 65.0517
92
+ S 51.6387 98.0160 64.9651
93
+ S 51.5645 98.0498 64.7207
94
+ S 51.4848 98.1880 64.5154
95
+ S 51.4624 98.3085 64.3699
96
+ S 51.4406 98.3376 64.2134
97
+ S 51.4225 98.2425 63.8987
98
+ S 51.3957 98.2435 63.5940
99
+ S 51.3625 98.3832 63.4413
100
+ S 51.4010 98.5312 63.2916
101
+ S 51.4353 98.5770 63.2050
102
+ S 51.4996 98.5905 63.1493
103
+ S 51.4638 98.6453 63.0314
104
+ S 51.4186 98.7433 62.9758
105
+ S 51.3158 98.8391 62.8461
106
+ S 51.2602 99.0284 62.7017
107
+ S 51.2645 99.2197 62.6330
108
+ S 51.3565 99.2933 62.4915
109
+ S 51.4022 99.3773 62.3810
110
+ S 51.4133 99.5373 62.2646
111
+ S 51.4616 99.6745 62.1607
112
+ S 51.4248 99.8934 62.1918
113
+ S 51.4317 100.1251 62.2481
114
+ S 51.3989 100.3105 62.2171
115
+ S 51.3335 100.3684 62.1073
116
+ S 51.2390 100.3665 62.0352
117
+ S 51.2530 100.5029 62.0413
118
+ S 51.2805 100.6531 62.0640
119
+ S 51.2696 100.6862 62.1192
120
+ S 51.2846 100.7211 62.2271
121
+ S 51.3109 100.7533 62.3237
122
+ S 51.3563 100.7766 62.4110
123
+ S 51.3648 100.8030 62.4045
124
+ S 51.2539 100.8254 62.3780
125
+ S 51.1349 100.8967 62.3636
126
+ S 51.1142 101.0261 62.3804
127
+ S 51.1465 101.2481 62.4291
128
+ S 51.1714 101.4186 62.4342
129
+ S 51.2366 101.5481 62.4750
130
+ S 51.3866 101.6396 62.4433
5eqy_ligand_70_209_dock2/MCpath24.xyz ADDED
@@ -0,0 +1,126 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 124
2
+ 124
3
+ S 53.0574 92.5507 67.4126
4
+ S 53.1046 92.5425 67.3521
5
+ S 53.1620 92.5676 67.3710
6
+ S 53.2191 92.6317 67.3690
7
+ S 53.3351 92.7027 67.3962
8
+ S 53.4651 92.7929 67.4539
9
+ S 53.5143 92.8498 67.5142
10
+ S 53.4898 92.8759 67.6047
11
+ S 53.3352 92.8354 67.6579
12
+ S 53.2646 92.7728 67.6920
13
+ S 53.2528 92.7230 67.6238
14
+ S 53.2572 92.7612 67.4994
15
+ S 53.3135 92.8209 67.4568
16
+ S 53.3905 92.9166 67.4285
17
+ S 53.4296 92.9970 67.3736
18
+ S 53.4469 93.1050 67.3613
19
+ S 53.4810 93.2121 67.2493
20
+ S 53.5682 93.2348 67.1642
21
+ S 53.6722 93.2589 67.1311
22
+ S 53.7327 93.2439 67.1746
23
+ S 53.7131 93.2674 67.1668
24
+ S 53.6615 93.3107 67.1639
25
+ S 53.6516 93.4100 67.1578
26
+ S 53.4710 93.4789 67.1001
27
+ S 53.2970 93.5598 67.0568
28
+ S 53.2277 93.6526 67.0788
29
+ S 53.2222 93.7215 67.1412
30
+ S 53.1876 93.7206 67.1425
31
+ S 53.1258 93.8082 67.0521
32
+ S 53.0867 93.9195 66.9784
33
+ S 53.0955 94.0358 66.9594
34
+ S 53.1515 94.0705 66.8093
35
+ S 53.0792 94.1553 66.5663
36
+ S 53.0423 94.3478 66.4131
37
+ S 52.9334 94.5431 66.2711
38
+ S 52.7583 94.7081 66.0771
39
+ S 52.6654 94.8484 65.9257
40
+ S 52.6479 94.9122 65.8267
41
+ S 52.7387 94.9275 65.7062
42
+ S 52.8486 94.9017 65.5724
43
+ S 52.8162 94.8185 65.4805
44
+ S 52.7670 94.7757 65.5164
45
+ S 52.7183 94.7554 65.5804
46
+ S 52.6160 94.6615 65.6047
47
+ S 52.5577 94.6374 65.7181
48
+ S 52.5836 94.5717 65.8015
49
+ S 52.5728 94.4331 65.8514
50
+ S 52.5512 94.4223 65.9342
51
+ S 52.5649 94.3985 65.9309
52
+ S 52.5098 94.2466 65.8216
53
+ S 52.4073 94.1919 65.7098
54
+ S 52.3410 94.1672 65.6535
55
+ S 52.2725 94.1803 65.5469
56
+ S 52.2332 94.2513 65.4042
57
+ S 52.2106 94.2782 65.1788
58
+ S 52.2358 94.3400 64.9925
59
+ S 52.1775 94.5137 64.8549
60
+ S 52.1081 94.5882 64.7209
61
+ S 52.2010 94.6414 64.5842
62
+ S 52.3050 94.6799 64.4896
63
+ S 52.4203 94.7802 64.3458
64
+ S 52.5727 94.9425 64.2072
65
+ S 52.7387 95.0818 64.1561
66
+ S 52.8189 95.2799 64.1485
67
+ S 52.8406 95.4932 64.0809
68
+ S 52.7692 95.6506 63.9870
69
+ S 52.7083 95.7403 63.9040
70
+ S 52.7189 95.8946 63.7904
71
+ S 52.7924 96.0758 63.6979
72
+ S 52.7733 96.1400 63.6682
73
+ S 52.6843 96.1919 63.7278
74
+ S 52.6104 96.2916 63.7762
75
+ S 52.5182 96.3717 63.7819
76
+ S 52.4115 96.4376 63.7760
77
+ S 52.3767 96.4806 63.7353
78
+ S 52.4428 96.5494 63.6776
79
+ S 52.4811 96.6069 63.5829
80
+ S 52.5268 96.6489 63.5309
81
+ S 52.5251 96.6871 63.4460
82
+ S 52.5255 96.7425 63.3084
83
+ S 52.4753 96.7608 63.1954
84
+ S 52.4919 96.8462 63.1435
85
+ S 52.4559 97.0281 63.0632
86
+ S 52.4147 97.2061 62.9531
87
+ S 52.3513 97.3194 62.8446
88
+ S 52.2811 97.3865 62.6314
89
+ S 52.2394 97.4958 62.3895
90
+ S 52.2255 97.6189 62.2253
91
+ S 52.2019 97.7305 62.0939
92
+ S 52.2412 97.9000 62.1054
93
+ S 52.2663 98.0235 62.1751
94
+ S 52.2489 98.0671 62.1900
95
+ S 52.3468 98.0999 62.2622
96
+ S 52.4807 98.1116 62.2882
97
+ S 52.5723 98.1766 62.3314
98
+ S 52.6152 98.3289 62.4038
99
+ S 52.5823 98.5203 62.4730
100
+ S 52.4988 98.6794 62.4553
101
+ S 52.3781 98.7612 62.4579
102
+ S 52.2983 98.8196 62.5826
103
+ S 52.2669 98.9260 62.6394
104
+ S 52.2280 99.0317 62.6029
105
+ S 52.2611 99.0692 62.5967
106
+ S 52.3417 99.1501 62.6682
107
+ S 52.4043 99.2912 62.6319
108
+ S 52.4249 99.3590 62.6247
109
+ S 52.4473 99.3854 62.6619
110
+ S 52.4691 99.4215 62.6426
111
+ S 52.4080 99.4650 62.6153
112
+ S 52.3179 99.5535 62.5774
113
+ S 52.2997 99.6800 62.5565
114
+ S 52.3082 99.8445 62.5653
115
+ S 52.2668 99.9966 62.5456
116
+ S 52.1659 100.1627 62.5175
117
+ S 51.9899 100.2687 62.4756
118
+ S 51.8264 100.4402 62.4635
119
+ S 51.7055 100.5862 62.4905
120
+ S 51.6154 100.6999 62.4616
121
+ S 51.5856 100.7330 62.4394
122
+ S 51.5820 100.7455 62.3781
123
+ S 51.5982 100.8099 62.2778
124
+ S 51.6323 100.8462 62.1830
125
+ S 51.6623 100.8011 62.0261
126
+ S 51.6514 100.7614 61.8676
5eqy_ligand_70_209_dock2/MCpath25.xyz ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 121
2
+ 121
3
+ S 53.1911 92.6131 67.2390
4
+ S 53.1209 92.5888 67.2700
5
+ S 53.0860 92.5068 67.2827
6
+ S 53.1506 92.4725 67.3287
7
+ S 53.2160 92.4892 67.4080
8
+ S 53.2684 92.4782 67.5362
9
+ S 53.3498 92.4165 67.5832
10
+ S 53.4236 92.4064 67.6045
11
+ S 53.4745 92.4428 67.6316
12
+ S 53.4864 92.5196 67.6390
13
+ S 53.4999 92.7282 67.6682
14
+ S 53.5267 92.9243 67.7007
15
+ S 53.5577 93.0379 67.7153
16
+ S 53.5300 93.1397 67.6625
17
+ S 53.4804 93.2010 67.5592
18
+ S 53.4499 93.2783 67.5274
19
+ S 53.4607 93.2639 67.4947
20
+ S 53.4627 93.3234 67.3897
21
+ S 53.3955 93.4561 67.3452
22
+ S 53.3082 93.5330 67.3306
23
+ S 53.2351 93.5880 67.3564
24
+ S 53.1564 93.5663 67.4210
25
+ S 53.1957 93.5224 67.3705
26
+ S 53.3587 93.5097 67.3531
27
+ S 53.3637 93.4473 67.3571
28
+ S 53.3054 93.3487 67.3546
29
+ S 53.3672 93.3844 67.2888
30
+ S 53.5305 93.4087 67.1638
31
+ S 53.6329 93.4393 67.0191
32
+ S 53.6718 93.5048 66.9607
33
+ S 53.6536 93.6265 66.8712
34
+ S 53.5757 93.7236 66.6959
35
+ S 53.5117 93.8859 66.5090
36
+ S 53.3814 94.0940 66.2430
37
+ S 53.2463 94.3188 65.9872
38
+ S 53.1393 94.5325 65.7794
39
+ S 53.1054 94.6550 65.5886
40
+ S 53.1297 94.6935 65.3852
41
+ S 53.0862 94.7431 65.2542
42
+ S 53.0488 94.7782 65.1976
43
+ S 53.0870 94.7730 65.2417
44
+ S 53.1064 94.8242 65.2720
45
+ S 53.1109 94.8666 65.3501
46
+ S 53.1543 94.9200 65.3541
47
+ S 53.1563 94.9792 65.3767
48
+ S 53.1645 94.9874 65.4380
49
+ S 53.2801 95.0363 65.5363
50
+ S 53.3904 95.1313 65.6012
51
+ S 53.3933 95.1860 65.5933
52
+ S 53.3931 95.3081 65.5363
53
+ S 53.4813 95.4120 65.4003
54
+ S 53.6139 95.4786 65.1916
55
+ S 53.7702 95.5967 65.1573
56
+ S 53.9340 95.7010 65.1650
57
+ S 54.0295 95.7634 65.0962
58
+ S 53.9800 95.8370 65.0150
59
+ S 53.9634 95.9441 65.0634
60
+ S 53.9445 96.0167 65.2160
61
+ S 53.8657 96.0782 65.3811
62
+ S 53.7439 96.0822 65.5493
63
+ S 53.6244 96.0544 65.6135
64
+ S 53.5743 96.0300 65.6555
65
+ S 53.5762 96.0051 65.6263
66
+ S 53.6032 95.9781 65.5047
67
+ S 53.5756 96.0275 65.4007
68
+ S 53.4805 96.1013 65.3245
69
+ S 53.3746 96.2505 65.2209
70
+ S 53.3129 96.4330 65.0538
71
+ S 53.2497 96.5721 64.8711
72
+ S 53.2113 96.6454 64.6081
73
+ S 53.2014 96.6765 64.2201
74
+ S 53.2197 96.6753 63.8492
75
+ S 53.2379 96.6395 63.6823
76
+ S 53.2648 96.6918 63.5960
77
+ S 53.2694 96.7701 63.5774
78
+ S 53.2532 96.8500 63.6016
79
+ S 53.2413 96.9313 63.5592
80
+ S 53.1898 96.9546 63.5483
81
+ S 53.1817 97.0135 63.5137
82
+ S 53.1724 96.9505 63.4443
83
+ S 53.1735 96.8160 63.4118
84
+ S 53.1668 96.7784 63.4303
85
+ S 53.2065 96.7574 63.4535
86
+ S 53.2358 96.8194 63.3773
87
+ S 53.3152 96.9931 63.2509
88
+ S 53.3569 97.1265 63.1010
89
+ S 53.3637 97.2415 62.9752
90
+ S 53.3335 97.3298 62.8489
91
+ S 53.3410 97.4676 62.7614
92
+ S 53.3914 97.6209 62.6164
93
+ S 53.3957 97.7582 62.5415
94
+ S 53.3611 97.8424 62.5855
95
+ S 53.3383 97.8938 62.5926
96
+ S 53.3234 97.9558 62.6798
97
+ S 53.3344 98.0371 62.8030
98
+ S 53.4189 98.1487 62.8290
99
+ S 53.4620 98.1951 62.7733
100
+ S 53.4008 98.2253 62.6852
101
+ S 53.3178 98.2455 62.5770
102
+ S 53.2569 98.3198 62.4910
103
+ S 53.2686 98.4819 62.4088
104
+ S 53.3215 98.7346 62.2780
105
+ S 53.3941 98.9611 62.0931
106
+ S 53.4511 99.1942 61.9187
107
+ S 53.4704 99.3601 61.7674
108
+ S 53.3468 99.4988 61.7022
109
+ S 53.1976 99.7111 61.5968
110
+ S 53.0848 99.8297 61.4350
111
+ S 53.0335 100.0116 61.3687
112
+ S 53.0126 100.1769 61.4071
113
+ S 53.0026 100.1897 61.4982
114
+ S 52.9497 100.1794 61.6126
115
+ S 52.8167 100.1872 61.6347
116
+ S 52.6886 100.1662 61.5809
117
+ S 52.5067 100.1333 61.4455
118
+ S 52.3612 100.2045 61.3784
119
+ S 52.2549 100.2901 61.3401
120
+ S 52.2477 100.3913 61.3727
121
+ S 52.2684 100.4673 61.4623
122
+ S 52.3164 100.5669 61.5348
123
+ S 52.3835 100.6796 61.5943
5eqy_ligand_70_209_dock2/MCpath26.xyz ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 97
2
+ 97
3
+ S 53.2993 92.3973 67.4096
4
+ S 53.2519 92.4060 67.4005
5
+ S 53.2921 92.4316 67.5224
6
+ S 53.2906 92.4441 67.6786
7
+ S 53.2591 92.3899 67.7174
8
+ S 53.1771 92.3373 67.7264
9
+ S 53.0967 92.3515 67.7745
10
+ S 53.0801 92.3468 67.7526
11
+ S 53.1254 92.2811 67.6876
12
+ S 53.2623 92.2322 67.6058
13
+ S 53.3807 92.2622 67.5311
14
+ S 53.4141 92.3936 67.4451
15
+ S 53.3900 92.4917 67.4152
16
+ S 53.4180 92.5714 67.4256
17
+ S 53.4657 92.6181 67.3525
18
+ S 53.5130 92.7051 67.3831
19
+ S 53.5378 92.7727 67.4121
20
+ S 53.5656 92.8582 67.3957
21
+ S 53.5936 92.9261 67.3915
22
+ S 53.5871 93.0638 67.3638
23
+ S 53.5992 93.1503 67.3581
24
+ S 53.6054 93.1737 67.4235
25
+ S 53.5668 93.1927 67.4594
26
+ S 53.5457 93.3199 67.4595
27
+ S 53.4698 93.4062 67.4486
28
+ S 53.3891 93.5107 67.3790
29
+ S 53.3811 93.6332 67.3091
30
+ S 53.3908 93.6945 67.1452
31
+ S 53.3505 93.6933 66.9667
32
+ S 53.1977 93.7598 66.8352
33
+ S 52.9595 93.8619 66.7153
34
+ S 52.6715 93.9611 66.6704
35
+ S 52.4092 93.9956 66.5813
36
+ S 52.2321 93.9535 66.4762
37
+ S 52.1850 93.8779 66.4062
38
+ S 52.2170 93.8409 66.3310
39
+ S 52.2748 93.8774 66.3293
40
+ S 52.2708 93.9629 66.4237
41
+ S 52.2430 93.9894 66.4657
42
+ S 52.2322 93.9591 66.4347
43
+ S 52.1909 93.9602 66.3561
44
+ S 52.1797 93.9938 66.2177
45
+ S 52.2205 94.1368 66.1282
46
+ S 52.2122 94.2211 66.0914
47
+ S 52.2840 94.3663 66.1238
48
+ S 52.3713 94.4330 66.2131
49
+ S 52.4524 94.5072 66.2146
50
+ S 52.4998 94.5420 66.1008
51
+ S 52.5405 94.5691 66.0803
52
+ S 52.5636 94.6160 66.0561
53
+ S 52.5348 94.6496 66.0831
54
+ S 52.4650 94.6358 66.1558
55
+ S 52.3972 94.6348 66.1441
56
+ S 52.3671 94.7380 66.1074
57
+ S 52.3758 94.7256 66.0483
58
+ S 52.4790 94.7477 66.0529
59
+ S 52.5750 94.8683 66.0741
60
+ S 52.5917 94.9619 66.0391
61
+ S 52.5141 95.0742 65.9889
62
+ S 52.4075 95.1409 65.9130
63
+ S 52.3566 95.2084 65.7436
64
+ S 52.3252 95.3306 65.4922
65
+ S 52.2673 95.4534 65.2349
66
+ S 52.2811 95.6862 64.8757
67
+ S 52.3160 95.7988 64.5236
68
+ S 52.3347 95.7936 64.3040
69
+ S 52.3738 95.7783 64.1826
70
+ S 52.4147 95.8553 64.1674
71
+ S 52.4406 95.9728 64.2066
72
+ S 52.4240 96.0682 64.2411
73
+ S 52.3544 96.1540 64.2877
74
+ S 52.3203 96.2497 64.2709
75
+ S 52.2627 96.3084 64.2464
76
+ S 52.2450 96.3917 64.1735
77
+ S 52.2766 96.4753 64.0449
78
+ S 52.3125 96.5833 63.8962
79
+ S 52.2716 96.6868 63.7615
80
+ S 52.1803 96.7155 63.6705
81
+ S 52.1022 96.7029 63.4902
82
+ S 52.0550 96.7077 63.3504
83
+ S 51.8950 96.7800 63.2669
84
+ S 51.6845 96.8913 63.0821
85
+ S 51.5192 97.0070 62.9597
86
+ S 51.3881 97.0335 62.8682
87
+ S 51.3124 96.9698 62.7787
88
+ S 51.3197 96.9784 62.7242
89
+ S 51.2536 96.9186 62.6678
90
+ S 51.1770 96.8240 62.5865
91
+ S 51.0721 96.7417 62.5052
92
+ S 50.9727 96.8190 62.5640
93
+ S 50.8420 96.9716 62.6061
94
+ S 50.8033 97.0512 62.5178
95
+ S 50.7949 97.1600 62.5185
96
+ S 50.7144 97.2001 62.5006
97
+ S 50.5854 97.2002 62.3712
98
+ S 50.4119 97.3402 62.1857
99
+ S 50.2745 97.5716 61.9807
5eqy_ligand_70_209_dock2/MCpath27.xyz ADDED
@@ -0,0 +1,579 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 577
2
+ 577
3
+ S 53.2585 92.5522 67.2043
4
+ S 53.2767 92.6257 67.2684
5
+ S 53.2939 92.6482 67.3484
6
+ S 53.2879 92.6757 67.3762
7
+ S 53.3161 92.7043 67.4101
8
+ S 53.3731 92.8100 67.4650
9
+ S 53.4798 92.9446 67.5436
10
+ S 53.5913 93.0166 67.5643
11
+ S 53.5260 93.0542 67.5206
12
+ S 53.4386 93.0842 67.4626
13
+ S 53.3784 93.0803 67.3973
14
+ S 53.3406 93.0871 67.3736
15
+ S 53.2545 93.1266 67.3613
16
+ S 53.1536 93.0892 67.3171
17
+ S 53.1000 93.1094 67.2724
18
+ S 53.1026 93.1653 67.2595
19
+ S 53.0663 93.2580 67.2625
20
+ S 52.9893 93.2899 67.2308
21
+ S 52.8806 93.3575 67.1052
22
+ S 52.7310 93.4183 67.0559
23
+ S 52.5062 93.4815 67.0897
24
+ S 52.2929 93.6106 67.0728
25
+ S 52.1375 93.6997 67.0769
26
+ S 52.0364 93.8158 67.0997
27
+ S 51.9384 93.8373 67.1243
28
+ S 51.8755 93.7545 67.1649
29
+ S 51.8628 93.6666 67.2297
30
+ S 51.8686 93.5905 67.3610
31
+ S 51.8739 93.4806 67.3568
32
+ S 51.8240 93.2809 67.3808
33
+ S 51.7025 93.0362 67.4378
34
+ S 51.5982 92.8820 67.5469
35
+ S 51.4480 92.8686 67.6653
36
+ S 51.3882 92.8541 67.7080
37
+ S 51.3437 92.8455 67.7451
38
+ S 51.2366 92.9276 67.8104
39
+ S 51.1379 93.0533 67.8203
40
+ S 51.1008 93.1925 67.9193
41
+ S 51.0353 93.2327 68.0311
42
+ S 50.9804 93.1946 68.0769
43
+ S 50.9928 93.1468 68.1037
44
+ S 51.1515 93.1216 68.0981
45
+ S 51.3579 93.1768 68.1685
46
+ S 51.4811 93.2330 68.3912
47
+ S 51.5783 93.1757 68.6359
48
+ S 51.6275 93.0729 68.7489
49
+ S 51.5427 92.9765 68.8890
50
+ S 51.5154 92.8541 68.9633
51
+ S 51.5654 92.7738 68.9920
52
+ S 51.6400 92.7566 69.0424
53
+ S 51.7469 92.8375 69.0087
54
+ S 51.8556 92.9006 68.9678
55
+ S 51.9042 92.8794 68.9590
56
+ S 52.0321 92.8152 68.9097
57
+ S 52.1365 92.7355 68.8314
58
+ S 52.3612 92.6731 68.8149
59
+ S 52.5017 92.5219 68.8020
60
+ S 52.6119 92.3081 68.8454
61
+ S 52.6404 92.1017 68.8968
62
+ S 52.7370 91.9803 68.9931
63
+ S 52.7975 91.9676 69.1154
64
+ S 52.8396 91.9659 69.2158
65
+ S 52.9234 91.9984 69.2415
66
+ S 52.9746 92.0499 69.2224
67
+ S 52.9613 92.0734 69.2660
68
+ S 52.9678 92.0618 69.3004
69
+ S 52.9276 92.0493 69.2778
70
+ S 52.8899 92.0068 69.2610
71
+ S 52.9217 91.9898 69.2807
72
+ S 53.0427 91.9993 69.2360
73
+ S 53.2022 92.0245 69.1740
74
+ S 53.4076 92.1382 69.1137
75
+ S 53.6365 92.3144 68.9191
76
+ S 53.8862 92.4102 68.6683
77
+ S 54.1557 92.4514 68.4159
78
+ S 54.3508 92.6169 68.1829
79
+ S 54.5372 92.6732 68.0555
80
+ S 54.6441 92.6008 67.9741
81
+ S 54.6363 92.5259 67.9497
82
+ S 54.6109 92.4739 67.9011
83
+ S 54.7129 92.4207 67.7605
84
+ S 54.8533 92.3305 67.5247
85
+ S 54.7545 92.1142 67.3093
86
+ S 54.6604 91.9302 67.1764
87
+ S 54.6197 91.8916 67.2134
88
+ S 54.5927 91.9178 67.2570
89
+ S 54.6373 91.9725 67.2879
90
+ S 54.7424 91.9910 67.3040
91
+ S 54.7899 91.9560 67.3720
92
+ S 54.7938 91.9614 67.4661
93
+ S 54.7817 92.0114 67.5166
94
+ S 54.7810 92.0072 67.4551
95
+ S 54.9055 92.0175 67.4173
96
+ S 55.0065 91.9622 67.4806
97
+ S 55.1463 91.8830 67.6190
98
+ S 55.3062 91.7678 67.6886
99
+ S 55.4273 91.6046 67.6881
100
+ S 55.3907 91.4098 67.6338
101
+ S 55.3692 91.2811 67.6087
102
+ S 55.4729 91.1225 67.5950
103
+ S 55.4650 90.9731 67.6076
104
+ S 55.4110 90.8512 67.6327
105
+ S 55.4277 90.7338 67.6917
106
+ S 55.3985 90.6988 67.7029
107
+ S 55.2922 90.5732 67.7668
108
+ S 55.2630 90.3872 67.8560
109
+ S 55.3029 90.2237 67.9693
110
+ S 55.3422 90.0738 68.1077
111
+ S 55.3451 89.9861 68.3223
112
+ S 55.3209 89.8726 68.4504
113
+ S 55.2877 89.8267 68.5166
114
+ S 55.2702 89.8153 68.5989
115
+ S 55.2392 89.8277 68.6489
116
+ S 55.2471 89.8901 68.6199
117
+ S 55.2681 90.0091 68.5850
118
+ S 55.2638 90.1329 68.6321
119
+ S 55.2788 90.1450 68.7231
120
+ S 55.2918 90.1515 68.7709
121
+ S 55.2860 90.3125 68.7881
122
+ S 55.3856 90.4590 68.8615
123
+ S 55.4534 90.5121 68.8709
124
+ S 55.4593 90.4843 68.9674
125
+ S 55.4415 90.4244 69.1425
126
+ S 55.3558 90.4137 69.3398
127
+ S 55.1975 90.4949 69.4840
128
+ S 55.1674 90.5666 69.5913
129
+ S 55.0825 90.6593 69.7696
130
+ S 54.9184 90.7044 69.9099
131
+ S 54.7840 90.5802 70.0423
132
+ S 54.7157 90.4714 70.1293
133
+ S 54.6918 90.3831 70.1427
134
+ S 54.6338 90.3149 70.1771
135
+ S 54.5497 90.2420 70.2213
136
+ S 54.5925 90.2558 70.1414
137
+ S 54.6989 90.2641 70.1571
138
+ S 54.5704 90.3013 70.1494
139
+ S 54.6216 90.3211 70.2002
140
+ S 54.6243 90.3084 70.2269
141
+ S 54.6321 90.2398 70.1726
142
+ S 54.6052 90.2641 70.1514
143
+ S 54.5311 90.3182 70.2024
144
+ S 54.5490 90.3408 70.3245
145
+ S 54.5318 90.4059 70.4331
146
+ S 54.4517 90.3463 70.4954
147
+ S 54.4367 90.2113 70.6445
148
+ S 54.3604 90.1363 70.7451
149
+ S 54.2771 90.0270 70.8257
150
+ S 54.3589 89.9366 70.9992
151
+ S 54.4348 89.9045 71.1452
152
+ S 54.4545 89.8948 71.3392
153
+ S 54.4955 89.9356 71.4853
154
+ S 54.5380 90.0061 71.5188
155
+ S 54.6183 90.0415 71.5487
156
+ S 54.6163 90.1007 71.5504
157
+ S 54.5317 90.1522 71.5473
158
+ S 54.4649 90.1756 71.4522
159
+ S 54.5345 90.1662 71.4069
160
+ S 54.5592 90.1110 71.4078
161
+ S 54.5180 90.0698 71.3812
162
+ S 54.5018 90.0166 71.4584
163
+ S 54.4851 90.0162 71.4596
164
+ S 54.4841 90.0725 71.4671
165
+ S 54.4385 90.0928 71.5699
166
+ S 54.4205 90.1066 71.6830
167
+ S 54.4802 90.2326 71.7458
168
+ S 54.5766 90.3643 71.7905
169
+ S 54.7088 90.3952 71.8929
170
+ S 54.7813 90.4064 72.0410
171
+ S 54.7845 90.3174 72.1333
172
+ S 54.8212 90.2598 72.2843
173
+ S 54.9409 90.2022 72.4114
174
+ S 55.0342 90.2121 72.5260
175
+ S 55.1408 90.2337 72.5627
176
+ S 55.2299 90.3095 72.4794
177
+ S 55.2929 90.3431 72.3947
178
+ S 55.4511 90.3901 72.3415
179
+ S 55.5091 90.4629 72.2891
180
+ S 55.6354 90.4190 72.1789
181
+ S 55.6906 90.5092 72.1789
182
+ S 55.6665 90.5893 72.2218
183
+ S 55.7430 90.5824 72.2367
184
+ S 55.7382 90.6453 72.2522
185
+ S 55.7232 90.6440 72.2643
186
+ S 55.8002 90.6410 72.2399
187
+ S 55.8505 90.6335 72.1946
188
+ S 55.8017 90.4872 72.1085
189
+ S 55.7565 90.2975 72.0508
190
+ S 55.7668 90.2068 71.9755
191
+ S 55.8162 90.2531 72.0138
192
+ S 55.8860 90.2771 72.1298
193
+ S 55.8416 90.2427 72.2048
194
+ S 55.8343 90.2726 72.3051
195
+ S 55.8161 90.3939 72.2967
196
+ S 55.7664 90.3969 72.3515
197
+ S 55.6886 90.3279 72.4265
198
+ S 55.6611 90.2703 72.5052
199
+ S 55.6714 90.2348 72.6192
200
+ S 55.6806 90.1378 72.6419
201
+ S 55.7185 90.1262 72.6755
202
+ S 55.6120 90.1732 72.6542
203
+ S 55.5620 90.3072 72.5365
204
+ S 55.6885 90.2722 72.5264
205
+ S 55.7362 90.2343 72.5497
206
+ S 55.7254 90.2848 72.5580
207
+ S 55.6890 90.2512 72.5484
208
+ S 55.6950 90.2619 72.5432
209
+ S 55.6887 90.2969 72.5546
210
+ S 55.7329 90.3487 72.5898
211
+ S 55.7198 90.4736 72.6410
212
+ S 55.6166 90.5423 72.6481
213
+ S 55.5155 90.5638 72.7064
214
+ S 55.4792 90.5343 72.7037
215
+ S 55.5291 90.5808 72.7642
216
+ S 55.4778 90.5207 72.8577
217
+ S 55.3974 90.5859 72.9711
218
+ S 55.2347 90.5454 73.1770
219
+ S 55.2578 90.4923 73.4111
220
+ S 55.3464 90.4719 73.7167
221
+ S 55.5010 90.4265 73.9765
222
+ S 55.6512 90.3420 74.1196
223
+ S 55.7892 90.2087 74.2816
224
+ S 55.7546 90.0663 74.4332
225
+ S 55.7353 89.8079 74.4837
226
+ S 55.6856 89.4979 74.4450
227
+ S 55.6754 89.2789 74.3482
228
+ S 55.6529 89.0695 74.2101
229
+ S 55.7099 88.9043 74.1755
230
+ S 55.7658 88.7943 74.1521
231
+ S 55.8265 88.7096 74.0677
232
+ S 55.8768 88.6333 73.9350
233
+ S 55.8127 88.5719 73.7992
234
+ S 55.8389 88.3829 73.6848
235
+ S 55.9072 88.2196 73.4918
236
+ S 55.8316 88.1790 73.3749
237
+ S 55.8731 88.1126 73.3600
238
+ S 56.0348 87.9806 73.3316
239
+ S 56.2393 87.9450 73.3286
240
+ S 56.4306 87.9772 73.2850
241
+ S 56.6516 88.0937 73.2658
242
+ S 56.8027 88.2127 73.2521
243
+ S 56.9597 88.2880 73.1723
244
+ S 57.1184 88.4103 73.0332
245
+ S 57.0210 88.6183 72.8450
246
+ S 56.9477 88.6763 72.6674
247
+ S 56.8561 88.5706 72.5470
248
+ S 56.7514 88.4421 72.4852
249
+ S 56.6679 88.3736 72.4513
250
+ S 56.6506 88.2960 72.4369
251
+ S 56.6840 88.1627 72.4649
252
+ S 56.7251 87.9645 72.3894
253
+ S 56.7207 87.7729 72.1984
254
+ S 56.7695 87.6129 72.0442
255
+ S 56.8502 87.6292 72.0975
256
+ S 56.9462 87.6716 72.1241
257
+ S 57.0843 87.6949 72.1245
258
+ S 57.2501 87.8213 72.0930
259
+ S 57.4881 88.1101 71.9945
260
+ S 57.6465 88.4851 71.8413
261
+ S 57.6501 88.7312 71.5870
262
+ S 57.6976 88.8188 71.3297
263
+ S 57.8132 88.7865 71.0508
264
+ S 57.8440 88.7059 70.8126
265
+ S 57.7909 88.6074 70.7302
266
+ S 57.7414 88.4589 70.7422
267
+ S 57.7207 88.4700 70.6631
268
+ S 57.5958 88.5298 70.5925
269
+ S 57.4540 88.5213 70.4166
270
+ S 57.3919 88.5396 70.3077
271
+ S 57.2998 88.5830 70.2357
272
+ S 57.1929 88.6117 70.1023
273
+ S 57.1894 88.5165 69.9587
274
+ S 57.2233 88.4398 69.8465
275
+ S 57.2745 88.3439 69.7245
276
+ S 57.2562 88.2991 69.5552
277
+ S 57.2643 88.3786 69.3250
278
+ S 57.1642 88.4665 69.0169
279
+ S 57.1235 88.5225 68.8193
280
+ S 57.2110 88.5952 68.6695
281
+ S 57.3262 88.5595 68.4811
282
+ S 57.4677 88.6171 68.3542
283
+ S 57.5813 88.6534 68.2982
284
+ S 57.7124 88.6389 68.3071
285
+ S 57.8308 88.5795 68.4162
286
+ S 57.9109 88.5347 68.5872
287
+ S 57.9520 88.5133 68.6682
288
+ S 57.9324 88.5028 68.6141
289
+ S 57.8865 88.4907 68.5437
290
+ S 57.7979 88.4701 68.4381
291
+ S 57.6621 88.4617 68.3200
292
+ S 57.5228 88.4890 68.2428
293
+ S 57.4691 88.4983 68.2498
294
+ S 57.4293 88.3919 68.2159
295
+ S 57.3340 88.3037 68.0683
296
+ S 57.2073 88.2850 67.9468
297
+ S 57.1659 88.3186 67.8309
298
+ S 57.2062 88.3912 67.6272
299
+ S 57.2310 88.4775 67.2467
300
+ S 57.2255 88.5272 66.7826
301
+ S 57.1989 88.5417 66.4201
302
+ S 57.1518 88.5537 66.1376
303
+ S 57.1553 88.5518 65.8651
304
+ S 57.2840 88.5240 65.6404
305
+ S 57.4780 88.4433 65.5240
306
+ S 57.5260 88.3316 65.4188
307
+ S 57.5254 88.3026 65.3276
308
+ S 57.5419 88.3116 65.1997
309
+ S 57.4777 88.3553 65.0820
310
+ S 57.4771 88.4487 65.0866
311
+ S 57.4200 88.4491 65.0897
312
+ S 57.3749 88.4652 65.0493
313
+ S 57.3082 88.4938 65.0278
314
+ S 57.2655 88.5331 65.0049
315
+ S 57.3103 88.6524 64.9719
316
+ S 57.3646 88.7276 64.8492
317
+ S 57.4038 88.7096 64.7283
318
+ S 57.4737 88.6346 64.6273
319
+ S 57.5855 88.5740 64.4494
320
+ S 57.6669 88.6054 64.2391
321
+ S 57.6572 88.6198 64.1171
322
+ S 57.6735 88.5784 64.0109
323
+ S 57.7363 88.5283 63.8450
324
+ S 57.7376 88.4290 63.7114
325
+ S 57.6874 88.3749 63.6225
326
+ S 57.7612 88.4696 63.5293
327
+ S 57.7255 88.5098 63.3880
328
+ S 57.7319 88.5706 63.2541
329
+ S 57.7690 88.7143 63.1152
330
+ S 57.7690 88.7928 62.9723
331
+ S 57.7197 88.9056 62.8882
332
+ S 57.7214 89.0172 62.8386
333
+ S 57.7699 89.0029 62.8378
334
+ S 57.7869 88.9960 62.9344
335
+ S 57.7722 89.0507 63.0459
336
+ S 57.7394 89.2402 63.1087
337
+ S 57.6369 89.5135 63.0796
338
+ S 57.4885 89.6788 63.0417
339
+ S 57.3298 89.8234 63.0196
340
+ S 57.1663 89.9749 63.0911
341
+ S 57.0424 90.2231 63.1876
342
+ S 57.0509 90.4610 63.2631
343
+ S 57.1422 90.5508 63.2854
344
+ S 57.2118 90.6587 63.3703
345
+ S 57.1438 90.7410 63.5553
346
+ S 56.9779 90.8001 63.7815
347
+ S 56.7803 90.8605 63.9270
348
+ S 56.6504 90.7907 64.0564
349
+ S 56.5374 90.7113 64.1812
350
+ S 56.3878 90.7086 64.2753
351
+ S 56.2425 90.7224 64.3660
352
+ S 56.1695 90.7054 64.5304
353
+ S 56.1344 90.7072 64.7344
354
+ S 56.1418 90.6410 64.9381
355
+ S 56.1910 90.5281 65.1144
356
+ S 56.3277 90.4384 65.2899
357
+ S 56.5247 90.4407 65.4919
358
+ S 56.7019 90.5510 65.6961
359
+ S 56.7662 90.7217 65.8564
360
+ S 56.7113 90.7986 66.0132
361
+ S 56.6683 90.9048 66.0941
362
+ S 56.7367 90.9710 66.0919
363
+ S 56.8207 91.0107 66.0815
364
+ S 56.8119 91.0076 66.0717
365
+ S 56.8227 90.9942 66.0198
366
+ S 56.9153 90.9562 65.9737
367
+ S 56.9818 90.8787 65.9141
368
+ S 57.0098 90.8308 65.8632
369
+ S 57.0756 90.8313 65.7953
370
+ S 57.1508 90.9272 65.7621
371
+ S 57.1392 91.0451 65.7020
372
+ S 57.1543 91.2269 65.6768
373
+ S 57.1341 91.3932 65.6862
374
+ S 57.1729 91.4750 65.6826
375
+ S 57.2607 91.5290 65.7477
376
+ S 57.3868 91.5733 65.8146
377
+ S 57.4177 91.5951 65.8294
378
+ S 57.4160 91.5878 65.8513
379
+ S 57.4553 91.6114 65.8353
380
+ S 57.4805 91.5942 65.7326
381
+ S 57.4309 91.5733 65.5854
382
+ S 57.4065 91.5559 65.3820
383
+ S 57.3738 91.5410 65.1731
384
+ S 57.3361 91.6601 65.0480
385
+ S 57.2889 91.7088 65.0158
386
+ S 57.3717 91.7332 65.0683
387
+ S 57.4503 91.8895 65.2257
388
+ S 57.4366 91.9753 65.3999
389
+ S 57.3634 92.0370 65.5969
390
+ S 57.2603 92.1073 65.8646
391
+ S 57.0528 92.1839 66.2170
392
+ S 56.8342 92.2175 66.5500
393
+ S 56.6393 92.3505 66.7922
394
+ S 56.4361 92.4671 67.0050
395
+ S 56.3249 92.5523 67.1705
396
+ S 56.2792 92.5655 67.3163
397
+ S 56.3303 92.5049 67.3895
398
+ S 56.3744 92.3114 67.3288
399
+ S 56.4355 92.1506 67.2012
400
+ S 56.4607 92.0875 67.0759
401
+ S 56.5795 92.0134 67.0173
402
+ S 56.7227 91.9752 67.0158
403
+ S 56.9444 92.0199 67.0511
404
+ S 57.1657 92.0155 67.0379
405
+ S 57.3852 91.8700 67.0307
406
+ S 57.5487 91.7202 67.0502
407
+ S 57.6013 91.4387 67.2365
408
+ S 57.5783 91.1828 67.4817
409
+ S 57.5083 90.9311 67.6543
410
+ S 57.4485 90.6563 67.8153
411
+ S 57.3941 90.3994 67.8903
412
+ S 57.3893 90.0818 67.9540
413
+ S 57.4078 89.8228 68.0693
414
+ S 57.5056 89.6676 68.1944
415
+ S 57.6015 89.7955 68.2549
416
+ S 57.7162 90.0272 68.2634
417
+ S 57.9093 90.2181 68.2056
418
+ S 58.1174 90.3964 68.1480
419
+ S 58.2442 90.4859 68.1010
420
+ S 58.3873 90.5424 68.0789
421
+ S 58.5570 90.4972 68.0442
422
+ S 58.6734 90.4572 67.9561
423
+ S 58.6910 90.2681 67.8499
424
+ S 58.6271 90.0323 67.6371
425
+ S 58.5778 89.8703 67.4147
426
+ S 58.5901 89.7144 67.2502
427
+ S 58.6641 89.5319 67.0185
428
+ S 58.7519 89.5185 66.7746
429
+ S 58.8709 89.5365 66.5363
430
+ S 58.9999 89.4762 66.3191
431
+ S 59.0647 89.3778 66.1988
432
+ S 59.1258 89.2902 66.0390
433
+ S 59.1553 89.1786 65.9259
434
+ S 59.0856 89.0969 65.8693
435
+ S 58.9064 89.1070 65.9026
436
+ S 58.7958 89.1416 65.9459
437
+ S 58.7727 89.1608 65.9841
438
+ S 58.7782 89.1341 66.0143
439
+ S 58.8540 89.1373 66.1449
440
+ S 58.9222 89.1197 66.2539
441
+ S 58.9610 89.0528 66.2909
442
+ S 59.0258 88.9822 66.2804
443
+ S 59.1241 89.0260 66.2155
444
+ S 59.1875 89.1365 66.1461
445
+ S 59.3497 89.1869 66.1083
446
+ S 59.5880 89.2138 65.9943
447
+ S 59.8339 89.2762 65.8701
448
+ S 60.0315 89.3668 65.6660
449
+ S 60.1373 89.4067 65.5277
450
+ S 60.1586 89.3849 65.4239
451
+ S 60.1746 89.3509 65.3438
452
+ S 60.2302 89.3159 65.2589
453
+ S 60.3348 89.3323 65.2223
454
+ S 60.4714 89.3891 65.2114
455
+ S 60.5528 89.3574 65.1671
456
+ S 60.6503 89.2375 65.0839
457
+ S 60.7798 89.1136 65.0276
458
+ S 60.8919 89.0616 65.0474
459
+ S 60.9694 88.9724 65.1788
460
+ S 61.0057 88.8247 65.3384
461
+ S 61.0936 88.6701 65.4688
462
+ S 61.2122 88.4916 65.6179
463
+ S 61.3762 88.2264 65.7283
464
+ S 61.5671 87.9924 65.7831
465
+ S 61.7156 87.8176 65.7549
466
+ S 61.8203 87.6934 65.6592
467
+ S 61.8806 87.5856 65.4700
468
+ S 61.8679 87.4900 65.2950
469
+ S 61.8627 87.3910 65.1994
470
+ S 61.8769 87.2749 65.1177
471
+ S 61.9286 87.1599 65.0098
472
+ S 62.0238 87.0917 64.8967
473
+ S 62.1568 87.0995 64.8491
474
+ S 62.3185 87.0626 64.8703
475
+ S 62.4889 86.9916 64.7818
476
+ S 62.6159 86.9153 64.6827
477
+ S 62.6366 86.9195 64.6291
478
+ S 62.6299 87.0907 64.4989
479
+ S 62.6720 87.2552 64.3825
480
+ S 62.7266 87.3114 64.3100
481
+ S 62.7767 87.3112 64.1921
482
+ S 62.7781 87.3660 64.1041
483
+ S 62.7464 87.3896 64.0162
484
+ S 62.6449 87.3900 63.8995
485
+ S 62.5264 87.4216 63.8047
486
+ S 62.4136 87.5103 63.6639
487
+ S 62.3584 87.6124 63.5326
488
+ S 62.3002 87.7169 63.3424
489
+ S 62.2015 87.8101 63.1197
490
+ S 62.0482 87.9621 62.9011
491
+ S 61.8873 88.1049 62.7269
492
+ S 61.7183 88.2857 62.5652
493
+ S 61.5687 88.4752 62.4803
494
+ S 61.4418 88.5926 62.3782
495
+ S 61.2516 88.6846 62.2885
496
+ S 61.0574 88.8778 62.1957
497
+ S 60.9160 89.1317 62.2024
498
+ S 60.7100 89.2348 62.2694
499
+ S 60.4621 89.2103 62.4257
500
+ S 60.2424 89.1799 62.5993
501
+ S 60.0421 89.1800 62.7599
502
+ S 59.8697 89.1918 62.9491
503
+ S 59.7842 89.2179 63.1364
504
+ S 59.6986 89.1967 63.3496
505
+ S 59.5781 89.1965 63.5687
506
+ S 59.5080 89.2166 63.7740
507
+ S 59.4485 89.2823 63.9273
508
+ S 59.4410 89.2954 64.0499
509
+ S 59.4797 89.2971 64.1270
510
+ S 59.5086 89.3599 64.1081
511
+ S 59.5376 89.5569 64.0248
512
+ S 59.5821 89.8298 63.8688
513
+ S 59.6155 90.0793 63.7117
514
+ S 59.6331 90.2405 63.5994
515
+ S 59.6901 90.3334 63.5895
516
+ S 59.7706 90.4256 63.6226
517
+ S 59.7917 90.5008 63.6255
518
+ S 59.7872 90.5904 63.6341
519
+ S 59.7389 90.7269 63.6908
520
+ S 59.5513 90.8061 63.7060
521
+ S 59.4044 90.8844 63.7767
522
+ S 59.2382 90.9463 63.8094
523
+ S 59.0717 90.8650 63.8921
524
+ S 59.0305 90.8440 63.9912
525
+ S 59.0399 90.8314 64.1289
526
+ S 59.0664 90.8583 64.2834
527
+ S 59.1243 90.9019 64.4052
528
+ S 59.0863 90.8581 64.5052
529
+ S 59.0472 90.8602 64.6344
530
+ S 59.0563 90.8435 64.7351
531
+ S 59.0441 90.8669 64.7909
532
+ S 59.1130 90.9148 64.8354
533
+ S 59.2532 91.0100 64.7510
534
+ S 59.4457 91.0837 64.5697
535
+ S 59.5952 91.1154 64.3332
536
+ S 59.7634 91.2648 64.2293
537
+ S 59.9491 91.2989 64.2418
538
+ S 60.1721 91.2977 64.1815
539
+ S 60.3244 91.2170 64.1699
540
+ S 60.3998 90.9804 64.1637
541
+ S 60.4675 90.7552 64.1657
542
+ S 60.6869 90.6503 64.1288
543
+ S 61.0319 90.5295 64.1404
544
+ S 61.3921 90.4607 64.1584
545
+ S 61.5629 90.4160 64.0849
546
+ S 61.6118 90.3528 63.9285
547
+ S 61.5687 90.3073 63.7080
548
+ S 61.5555 90.2948 63.5382
549
+ S 61.5059 90.2574 63.3479
550
+ S 61.5134 90.2903 63.0057
551
+ S 61.5271 90.3194 62.5981
552
+ S 61.5069 90.3195 62.2618
553
+ S 61.5008 90.3686 61.9897
554
+ S 61.4813 90.5093 61.7355
555
+ S 61.4954 90.5781 61.4951
556
+ S 61.5695 90.5599 61.3729
557
+ S 61.6387 90.4693 61.3537
558
+ S 61.7266 90.4104 61.3412
559
+ S 61.7701 90.2787 61.3674
560
+ S 61.8365 90.2186 61.3132
561
+ S 61.9358 90.1717 61.2103
562
+ S 62.1308 90.1337 61.1741
563
+ S 62.4537 90.0909 61.1985
564
+ S 62.7316 90.1310 61.1737
565
+ S 62.9063 90.2260 61.0574
566
+ S 63.0342 90.2440 60.9525
567
+ S 63.0904 90.2589 60.8911
568
+ S 63.0471 90.2621 60.8387
569
+ S 63.0077 90.3316 60.7587
570
+ S 63.0465 90.4458 60.6316
571
+ S 63.1769 90.6148 60.5321
572
+ S 63.2641 90.7298 60.4751
573
+ S 63.3743 90.8075 60.4564
574
+ S 63.4876 90.8401 60.5149
575
+ S 63.6175 90.9123 60.6175
576
+ S 63.7420 90.9790 60.6962
577
+ S 63.8112 90.9739 60.7919
578
+ S 63.8963 91.0851 60.8211
579
+ S 63.9623 91.1583 60.7418
5eqy_ligand_70_209_dock2/MCpath28.xyz ADDED
@@ -0,0 +1,167 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 165
2
+ 165
3
+ S 52.9628 92.4947 67.1424
4
+ S 52.9563 92.4776 67.1526
5
+ S 52.9971 92.4956 67.1402
6
+ S 52.9667 92.5291 67.1721
7
+ S 52.8884 92.5550 67.3139
8
+ S 52.7741 92.5738 67.4116
9
+ S 52.6505 92.6127 67.5190
10
+ S 52.5522 92.6410 67.5913
11
+ S 52.4930 92.6432 67.6633
12
+ S 52.3743 92.6087 67.7346
13
+ S 52.2556 92.5742 67.7369
14
+ S 52.2068 92.4955 67.6863
15
+ S 52.1660 92.4618 67.6381
16
+ S 52.1757 92.4251 67.6110
17
+ S 52.1532 92.4311 67.6764
18
+ S 52.1150 92.4114 67.7037
19
+ S 52.0637 92.4606 67.6743
20
+ S 52.0720 92.5601 67.6573
21
+ S 52.0991 92.5638 67.6306
22
+ S 52.1539 92.5274 67.6095
23
+ S 52.1972 92.5459 67.5867
24
+ S 52.3248 92.5559 67.5395
25
+ S 52.5229 92.5242 67.5155
26
+ S 52.7462 92.4118 67.4696
27
+ S 52.9798 92.3536 67.4430
28
+ S 53.2661 92.3819 67.4461
29
+ S 53.6709 92.4182 67.4157
30
+ S 54.0195 92.4810 67.2981
31
+ S 54.2914 92.5049 67.2040
32
+ S 54.4032 92.4790 67.2169
33
+ S 54.3957 92.4472 67.2666
34
+ S 54.4187 92.4479 67.3155
35
+ S 54.4496 92.4534 67.3335
36
+ S 54.3915 92.4536 67.3179
37
+ S 54.3136 92.4209 67.2834
38
+ S 54.3237 92.4289 67.2694
39
+ S 54.3436 92.5441 67.2989
40
+ S 54.3648 92.5826 67.2750
41
+ S 54.4763 92.5448 67.2180
42
+ S 54.5296 92.4483 67.2279
43
+ S 54.5117 92.3488 67.2617
44
+ S 54.5530 92.2830 67.2627
45
+ S 54.6840 92.2238 67.3083
46
+ S 54.7151 92.2555 67.4165
47
+ S 54.6245 92.3672 67.5195
48
+ S 54.4903 92.3917 67.5924
49
+ S 54.3635 92.3331 67.6526
50
+ S 54.3582 92.2851 67.7031
51
+ S 54.3808 92.2558 67.6165
52
+ S 54.4261 92.2540 67.4437
53
+ S 54.3853 92.3180 67.3434
54
+ S 54.3351 92.2953 67.2634
55
+ S 54.1860 92.2393 67.1685
56
+ S 54.2032 92.2822 67.1474
57
+ S 54.3207 92.3701 67.2185
58
+ S 54.3399 92.3994 67.3144
59
+ S 54.2622 92.3687 67.3657
60
+ S 54.2096 92.3688 67.3923
61
+ S 54.2599 92.4008 67.3987
62
+ S 54.3270 92.4053 67.4535
63
+ S 54.4423 92.3499 67.5397
64
+ S 54.4652 92.3608 67.6411
65
+ S 54.4279 92.4248 67.6601
66
+ S 54.3425 92.4858 67.6776
67
+ S 54.3469 92.6173 67.6891
68
+ S 54.3725 92.7082 67.5948
69
+ S 54.2970 92.8785 67.3437
70
+ S 54.2048 93.2006 67.1979
71
+ S 54.1399 93.5751 67.1948
72
+ S 54.1051 93.9250 67.1086
73
+ S 54.0119 94.0751 66.9121
74
+ S 53.9448 94.1446 66.7000
75
+ S 53.8855 94.2205 66.4812
76
+ S 53.7665 94.3001 66.2905
77
+ S 53.6745 94.3908 66.1624
78
+ S 53.5743 94.5203 66.0119
79
+ S 53.4626 94.7257 65.7992
80
+ S 53.4097 94.8537 65.6284
81
+ S 53.4134 94.9452 65.4949
82
+ S 53.4585 95.0430 65.3701
83
+ S 53.5092 95.1820 65.2845
84
+ S 53.5018 95.3042 65.1391
85
+ S 53.4055 95.3617 64.9768
86
+ S 53.3300 95.4720 64.8416
87
+ S 53.4209 95.5365 64.6431
88
+ S 53.5176 95.5645 64.4689
89
+ S 53.6070 95.6865 64.2996
90
+ S 53.6877 95.8610 64.2233
91
+ S 53.6281 96.0788 64.2371
92
+ S 53.4733 96.3024 64.2437
93
+ S 53.3440 96.4436 64.1692
94
+ S 53.2552 96.5440 64.0709
95
+ S 53.1665 96.6844 64.0113
96
+ S 53.0811 96.6809 63.9109
97
+ S 52.9609 96.5910 63.8323
98
+ S 52.8420 96.5150 63.7447
99
+ S 52.7636 96.4607 63.6281
100
+ S 52.5965 96.3782 63.4490
101
+ S 52.4622 96.3722 63.2070
102
+ S 52.3739 96.4177 62.9973
103
+ S 52.2746 96.3893 62.8677
104
+ S 52.2288 96.2930 62.6618
105
+ S 52.2250 96.1603 62.4263
106
+ S 52.2184 96.0671 62.3026
107
+ S 52.2341 96.0187 62.2241
108
+ S 52.3017 95.9774 62.1562
109
+ S 52.4117 96.0095 62.0966
110
+ S 52.5020 96.0968 61.9832
111
+ S 52.5835 96.1722 61.8243
112
+ S 52.6057 96.1709 61.6744
113
+ S 52.6057 96.1489 61.5593
114
+ S 52.5188 96.1020 61.5373
115
+ S 52.4728 96.0705 61.5516
116
+ S 52.5657 96.0676 61.6238
117
+ S 52.7129 96.0925 61.6724
118
+ S 52.8373 96.1022 61.6501
119
+ S 52.9088 96.1596 61.5829
120
+ S 52.9481 96.1866 61.4813
121
+ S 52.9648 96.1863 61.2928
122
+ S 52.9590 96.2216 61.1195
123
+ S 52.9708 96.2896 60.9713
124
+ S 52.8838 96.3943 60.8191
125
+ S 52.7089 96.5246 60.6520
126
+ S 52.6129 96.6794 60.5091
127
+ S 52.5586 96.8548 60.3382
128
+ S 52.5672 96.9817 60.2146
129
+ S 52.6898 97.0868 60.0874
130
+ S 52.8077 97.2034 59.9678
131
+ S 52.9048 97.3074 59.9204
132
+ S 53.0070 97.4139 59.8864
133
+ S 53.0878 97.5725 59.7942
134
+ S 53.2077 97.6899 59.7033
135
+ S 53.3189 97.7230 59.6671
136
+ S 53.4461 97.7397 59.6284
137
+ S 53.6078 97.7758 59.5935
138
+ S 53.6803 97.8843 59.5543
139
+ S 53.6579 98.0270 59.5950
140
+ S 53.6490 98.1634 59.5721
141
+ S 53.5823 98.2380 59.5319
142
+ S 53.5493 98.3321 59.5286
143
+ S 53.4736 98.4363 59.5741
144
+ S 53.3273 98.5348 59.6280
145
+ S 53.2459 98.5832 59.6213
146
+ S 53.2176 98.6500 59.6158
147
+ S 53.2405 98.7567 59.6441
148
+ S 53.2826 98.9766 59.6167
149
+ S 53.2426 99.1551 59.5651
150
+ S 53.2503 99.3486 59.5084
151
+ S 53.2194 99.5617 59.4240
152
+ S 53.2523 99.7113 59.3251
153
+ S 53.2848 99.7444 59.2804
154
+ S 53.1665 99.8279 59.2587
155
+ S 53.0626 100.0217 59.2752
156
+ S 53.0136 100.2322 59.2799
157
+ S 53.0290 100.3766 59.3407
158
+ S 53.0826 100.5213 59.4958
159
+ S 53.1469 100.6903 59.5293
160
+ S 53.2194 100.8458 59.5045
161
+ S 53.2313 101.0001 59.4727
162
+ S 53.1944 101.1543 59.4302
163
+ S 53.1289 101.2791 59.4481
164
+ S 53.0750 101.3593 59.4546
165
+ S 53.0877 101.4373 59.3698
166
+ S 53.0928 101.5404 59.1976
167
+ S 53.1174 101.6215 59.1334
5eqy_ligand_70_209_dock2/MCpath29.xyz ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 109
2
+ 109
3
+ S 52.6064 92.4581 67.6027
4
+ S 52.6299 92.4880 67.5746
5
+ S 52.6736 92.5344 67.6437
6
+ S 52.7478 92.5901 67.7627
7
+ S 52.8279 92.6440 67.7617
8
+ S 52.8701 92.6426 67.8056
9
+ S 52.7838 92.6302 67.7725
10
+ S 52.6486 92.6535 67.7673
11
+ S 52.5255 92.6891 67.8063
12
+ S 52.5021 92.7814 67.8304
13
+ S 52.4648 92.8397 67.7397
14
+ S 52.4597 92.8705 67.6726
15
+ S 52.5357 92.9501 67.6414
16
+ S 52.5485 93.0285 67.5689
17
+ S 52.5564 93.0336 67.4993
18
+ S 52.6213 93.0631 67.3783
19
+ S 52.6206 93.1044 67.2060
20
+ S 52.5643 93.2085 67.0646
21
+ S 52.4990 93.4128 67.0196
22
+ S 52.3947 93.5656 67.0181
23
+ S 52.3333 93.6360 66.9818
24
+ S 52.3022 93.6987 66.9798
25
+ S 52.3240 93.8098 66.9892
26
+ S 52.4476 93.8795 66.9965
27
+ S 52.5975 93.8873 66.9882
28
+ S 52.6444 93.9061 66.9555
29
+ S 52.6467 93.8223 66.9122
30
+ S 52.6578 93.7254 66.7997
31
+ S 52.6892 93.7780 66.7159
32
+ S 52.6348 93.8325 66.6605
33
+ S 52.5540 93.9156 66.6219
34
+ S 52.5544 93.9963 66.4977
35
+ S 52.5461 94.1803 66.3461
36
+ S 52.5049 94.4577 66.1786
37
+ S 52.4213 94.6777 66.0473
38
+ S 52.3357 94.7843 65.9944
39
+ S 52.2518 94.8877 65.9716
40
+ S 52.2046 94.9776 65.9454
41
+ S 52.1733 94.8920 65.8582
42
+ S 52.2518 94.8549 65.7504
43
+ S 52.3572 94.8988 65.5447
44
+ S 52.3826 94.9710 65.3939
45
+ S 52.3823 95.0999 65.3025
46
+ S 52.3239 95.2582 65.1825
47
+ S 52.2120 95.3478 65.0510
48
+ S 52.0231 95.3546 64.8876
49
+ S 51.8450 95.2820 64.8488
50
+ S 51.7151 95.2746 64.8357
51
+ S 51.5062 95.3058 64.8500
52
+ S 51.3579 95.2379 64.7591
53
+ S 51.2600 95.1823 64.6525
54
+ S 51.2603 95.2221 64.7042
55
+ S 51.2605 95.2620 64.7901
56
+ S 51.2802 95.2603 64.7811
57
+ S 51.2987 95.2400 64.6456
58
+ S 51.3654 95.2329 64.5321
59
+ S 51.4520 95.3402 64.3953
60
+ S 51.5416 95.4698 64.2125
61
+ S 51.5772 95.5769 64.0867
62
+ S 51.5564 95.6793 64.0359
63
+ S 51.5177 95.7142 64.0282
64
+ S 51.5681 95.7394 64.0796
65
+ S 51.5886 95.7638 64.1410
66
+ S 51.6287 95.8529 64.3118
67
+ S 51.6152 95.9967 64.4469
68
+ S 51.4624 96.2012 64.4585
69
+ S 51.3280 96.3448 64.4431
70
+ S 51.2525 96.5288 64.3396
71
+ S 51.2168 96.7562 64.2032
72
+ S 51.2552 96.9415 64.0940
73
+ S 51.3453 97.0522 63.9370
74
+ S 51.3477 97.1311 63.7823
75
+ S 51.2846 97.1605 63.6376
76
+ S 51.2178 97.1227 63.3761
77
+ S 51.2151 97.2226 63.1359
78
+ S 51.2454 97.3689 63.0148
79
+ S 51.3209 97.3777 62.9284
80
+ S 51.4466 97.4202 62.7931
81
+ S 51.5626 97.4608 62.5809
82
+ S 51.6249 97.5135 62.3707
83
+ S 51.7219 97.5712 62.1644
84
+ S 51.7844 97.6611 62.0120
85
+ S 51.7895 97.8153 61.9080
86
+ S 51.7376 97.9057 61.7701
87
+ S 51.7085 97.9972 61.6230
88
+ S 51.7351 98.1733 61.5389
89
+ S 51.8008 98.3858 61.5247
90
+ S 51.8180 98.5169 61.5333
91
+ S 51.8430 98.6498 61.5367
92
+ S 51.9156 98.7354 61.4791
93
+ S 52.0303 98.7192 61.4106
94
+ S 52.1972 98.6921 61.3891
95
+ S 52.3435 98.6873 61.3376
96
+ S 52.5010 98.7567 61.2612
97
+ S 52.6054 98.8837 61.1909
98
+ S 52.6496 99.0167 61.1083
99
+ S 52.7133 99.1944 61.1369
100
+ S 52.7141 99.3724 61.1409
101
+ S 52.6640 99.5109 61.0852
102
+ S 52.6291 99.6310 60.9742
103
+ S 52.6530 99.7309 60.9235
104
+ S 52.5915 99.9053 60.9885
105
+ S 52.5661 100.0818 61.0539
106
+ S 52.5360 100.1614 61.0818
107
+ S 52.5242 100.1970 61.1798
108
+ S 52.4985 100.2466 61.2456
109
+ S 52.4728 100.3854 61.3138
110
+ S 52.4484 100.5258 61.3194
111
+ S 52.4748 100.6257 61.2099
5eqy_ligand_70_209_dock2/MCpath3.xyz ADDED
@@ -0,0 +1,134 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 132
2
+ 132
3
+ S 52.4335 92.5098 67.2438
4
+ S 52.4865 92.5499 67.3107
5
+ S 52.5178 92.5763 67.4193
6
+ S 52.6022 92.5535 67.4456
7
+ S 52.5995 92.5041 67.4160
8
+ S 52.5268 92.4454 67.3559
9
+ S 52.4357 92.4182 67.3984
10
+ S 52.3825 92.5289 67.4843
11
+ S 52.4361 92.6471 67.5282
12
+ S 52.4828 92.7139 67.5309
13
+ S 52.5562 92.8134 67.5494
14
+ S 52.6640 92.9294 67.5549
15
+ S 52.7025 92.9779 67.5171
16
+ S 52.7284 93.0581 67.3632
17
+ S 52.7560 93.1452 67.2353
18
+ S 52.7909 93.2735 67.0725
19
+ S 52.8023 93.4224 66.9062
20
+ S 52.7904 93.4665 66.7240
21
+ S 52.7771 93.4835 66.4841
22
+ S 52.7179 93.5435 66.2435
23
+ S 52.5372 93.5989 66.0724
24
+ S 52.3498 93.7369 65.9390
25
+ S 52.1980 93.9029 65.8055
26
+ S 52.0525 94.0560 65.6476
27
+ S 51.9093 94.1738 65.5712
28
+ S 51.6882 94.2445 65.6028
29
+ S 51.4289 94.2171 65.6838
30
+ S 51.2168 94.1348 65.7218
31
+ S 51.0977 94.1070 65.7086
32
+ S 51.1784 94.1077 65.7088
33
+ S 51.2926 94.1875 65.7250
34
+ S 51.3608 94.2391 65.7226
35
+ S 51.4341 94.1706 65.6698
36
+ S 51.4789 94.1796 65.5828
37
+ S 51.4974 94.2230 65.4883
38
+ S 51.4127 94.2660 65.3583
39
+ S 51.3396 94.3525 65.3130
40
+ S 51.3165 94.4680 65.2804
41
+ S 51.3593 94.5631 65.3212
42
+ S 51.4420 94.6736 65.3995
43
+ S 51.4432 94.7794 65.4346
44
+ S 51.4174 94.9425 65.4514
45
+ S 51.4268 95.1046 65.3604
46
+ S 51.5206 95.2207 65.2224
47
+ S 51.6121 95.2699 65.1006
48
+ S 51.7287 95.3293 65.1026
49
+ S 51.7803 95.3890 65.1471
50
+ S 51.8052 95.5644 65.1979
51
+ S 51.7953 95.7591 65.1709
52
+ S 51.7511 95.8046 65.1324
53
+ S 51.6677 95.7784 65.1643
54
+ S 51.6456 95.8103 65.3052
55
+ S 51.5403 95.8166 65.4133
56
+ S 51.5364 95.7624 65.2905
57
+ S 51.5866 95.7565 65.2136
58
+ S 51.5884 95.7215 65.2820
59
+ S 51.5247 95.5939 65.4289
60
+ S 51.4982 95.5949 65.5382
61
+ S 51.4781 95.7180 65.6588
62
+ S 51.4521 95.7786 65.6564
63
+ S 51.4614 95.8548 65.4807
64
+ S 51.4766 96.0295 65.3455
65
+ S 51.4295 96.2094 65.3147
66
+ S 51.4351 96.3353 65.2147
67
+ S 51.4627 96.5097 65.1037
68
+ S 51.5189 96.7128 64.9520
69
+ S 51.6051 96.8751 64.8212
70
+ S 51.6766 96.9281 64.6721
71
+ S 51.6117 96.8438 64.6061
72
+ S 51.5676 96.6719 64.4580
73
+ S 51.5345 96.5677 64.1836
74
+ S 51.5694 96.6103 63.8557
75
+ S 51.6993 96.6370 63.6699
76
+ S 51.8698 96.6760 63.5486
77
+ S 51.9848 96.7322 63.5181
78
+ S 52.0575 96.8333 63.4162
79
+ S 52.1255 96.8526 63.2917
80
+ S 52.1924 96.8162 63.2489
81
+ S 52.1388 96.7769 63.3067
82
+ S 52.1888 96.7583 63.4082
83
+ S 52.3226 96.7753 63.4771
84
+ S 52.4407 96.7502 63.5002
85
+ S 52.5974 96.7505 63.5318
86
+ S 52.7242 96.7878 63.5760
87
+ S 52.8050 96.8640 63.6299
88
+ S 52.9048 96.9474 63.6127
89
+ S 52.9535 97.0063 63.4907
90
+ S 52.9039 97.0522 63.4978
91
+ S 52.8837 97.1724 63.5360
92
+ S 52.8115 97.2622 63.5845
93
+ S 52.6335 97.2856 63.5472
94
+ S 52.4978 97.2047 63.4409
95
+ S 52.4152 97.2004 63.3497
96
+ S 52.3387 97.2612 63.3036
97
+ S 52.3303 97.3891 63.2078
98
+ S 52.4288 97.5588 63.0544
99
+ S 52.5507 97.7428 62.9614
100
+ S 52.5628 97.7806 62.9213
101
+ S 52.5190 97.8848 62.9081
102
+ S 52.4819 97.9773 62.8223
103
+ S 52.3972 98.0569 62.6949
104
+ S 52.2795 98.1504 62.6039
105
+ S 52.2330 98.2380 62.4612
106
+ S 52.1868 98.3571 62.3179
107
+ S 52.1624 98.5400 62.2545
108
+ S 52.1321 98.6966 62.1482
109
+ S 52.0523 98.7153 61.9833
110
+ S 52.0357 98.6356 61.7819
111
+ S 51.9673 98.5797 61.6722
112
+ S 51.8935 98.6168 61.6997
113
+ S 51.8289 98.5977 61.7198
114
+ S 51.6989 98.4531 61.6739
115
+ S 51.5583 98.3079 61.6067
116
+ S 51.4974 98.1686 61.5709
117
+ S 51.4129 98.0858 61.5850
118
+ S 51.2952 98.0822 61.6263
119
+ S 51.1997 98.1414 61.6028
120
+ S 51.1232 98.2775 61.5188
121
+ S 51.1377 98.4884 61.3102
122
+ S 51.1195 98.6455 61.1866
123
+ S 51.0963 98.7915 61.1699
124
+ S 51.0496 98.9784 61.1594
125
+ S 51.0128 99.1384 61.2066
126
+ S 50.9384 99.1880 61.2886
127
+ S 50.8614 99.1240 61.2085
128
+ S 50.8232 99.1029 61.3120
129
+ S 50.8708 99.1288 61.4444
130
+ S 50.8429 99.2094 61.6170
131
+ S 50.7666 99.2800 61.7556
132
+ S 50.7911 99.4250 61.8227
133
+ S 50.8511 99.5714 61.7648
134
+ S 50.8688 99.6778 61.6698
5eqy_ligand_70_209_dock2/MCpath30.xyz ADDED
@@ -0,0 +1,130 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 128
2
+ 128
3
+ S 52.9284 92.7671 67.4682
4
+ S 53.0535 92.6841 67.4702
5
+ S 53.1894 92.5849 67.5357
6
+ S 53.1892 92.5395 67.5750
7
+ S 53.1536 92.5862 67.5999
8
+ S 53.1353 92.6178 67.6150
9
+ S 53.1764 92.6554 67.6021
10
+ S 53.2172 92.7385 67.6390
11
+ S 53.2393 92.9043 67.6518
12
+ S 53.1962 93.0799 67.6199
13
+ S 53.1703 93.1342 67.5100
14
+ S 53.2203 93.1265 67.3853
15
+ S 53.2779 93.1405 67.3099
16
+ S 53.3424 93.1714 67.3036
17
+ S 53.4737 93.1926 67.3006
18
+ S 53.4819 93.1741 67.2294
19
+ S 53.4386 93.1019 67.1801
20
+ S 53.4151 93.0852 67.1472
21
+ S 53.3748 93.1466 67.1575
22
+ S 53.3281 93.3161 67.2214
23
+ S 53.3146 93.3841 67.2620
24
+ S 53.2180 93.3980 67.2921
25
+ S 53.1890 93.5174 67.3173
26
+ S 53.2044 93.5730 67.2749
27
+ S 53.3918 93.5170 67.1862
28
+ S 53.6881 93.4539 67.0926
29
+ S 53.8107 93.3187 67.0501
30
+ S 53.7755 93.2365 67.0573
31
+ S 53.6766 93.1989 67.1504
32
+ S 53.6823 93.2445 67.3555
33
+ S 53.7570 93.2738 67.5223
34
+ S 53.8151 93.3061 67.5943
35
+ S 53.8310 93.3542 67.5950
36
+ S 53.8004 93.4105 67.5982
37
+ S 53.7594 93.5080 67.6659
38
+ S 53.7447 93.6429 67.7124
39
+ S 53.6533 93.7547 67.6723
40
+ S 53.5774 93.9324 67.5457
41
+ S 53.5145 94.2224 67.3862
42
+ S 53.3948 94.4711 67.2151
43
+ S 53.3215 94.5699 66.9995
44
+ S 53.1865 94.5701 66.7963
45
+ S 53.0632 94.6520 66.5646
46
+ S 53.0833 94.7601 66.2934
47
+ S 53.1357 94.8075 66.1265
48
+ S 53.2300 94.8805 66.0241
49
+ S 53.2877 94.9363 65.9372
50
+ S 53.2610 94.9032 65.7909
51
+ S 53.2533 94.8645 65.6156
52
+ S 53.2515 94.8932 65.4682
53
+ S 53.2549 95.0138 65.3584
54
+ S 53.2750 95.1097 65.2737
55
+ S 53.2181 95.1508 65.1961
56
+ S 53.2230 95.2866 65.0853
57
+ S 53.2466 95.4820 65.0276
58
+ S 53.2934 95.6893 64.9760
59
+ S 53.2938 95.8209 64.8607
60
+ S 53.2903 95.9176 64.7250
61
+ S 53.3108 96.0274 64.6553
62
+ S 53.3128 96.1105 64.5649
63
+ S 53.1902 96.2468 64.4456
64
+ S 53.1315 96.3908 64.2870
65
+ S 53.0818 96.4541 64.1483
66
+ S 53.0628 96.5113 64.0467
67
+ S 53.0512 96.6639 64.0123
68
+ S 53.0530 96.8794 64.0134
69
+ S 53.0212 97.0252 63.9599
70
+ S 52.9468 97.0997 63.9121
71
+ S 52.9167 97.0939 63.9388
72
+ S 52.9109 97.1012 64.0625
73
+ S 52.8403 97.0908 64.1838
74
+ S 52.7435 97.0565 64.2906
75
+ S 52.6699 97.0453 64.2803
76
+ S 52.5706 97.1196 64.3074
77
+ S 52.4539 97.1590 64.3822
78
+ S 52.3198 97.1672 64.5125
79
+ S 52.2357 97.1384 64.6308
80
+ S 52.2020 97.0688 64.6593
81
+ S 52.2046 97.1121 64.7291
82
+ S 52.2154 97.2145 64.7927
83
+ S 52.1028 97.2742 64.8460
84
+ S 51.9886 97.3556 64.8876
85
+ S 51.8163 97.4402 64.9168
86
+ S 51.6393 97.4926 64.8768
87
+ S 51.5627 97.4613 64.7726
88
+ S 51.4546 97.3897 64.6141
89
+ S 51.3535 97.3597 64.4453
90
+ S 51.2554 97.4155 64.3195
91
+ S 51.1555 97.5700 64.2309
92
+ S 51.1051 97.7247 64.1530
93
+ S 51.1114 97.9516 64.1165
94
+ S 51.1264 98.2367 64.0884
95
+ S 51.1935 98.4611 64.0077
96
+ S 51.2599 98.6764 63.8664
97
+ S 51.4267 98.7962 63.5586
98
+ S 51.5933 98.8269 63.3147
99
+ S 51.6850 98.8963 63.1958
100
+ S 51.6835 99.0013 63.1097
101
+ S 51.6291 99.1197 63.0168
102
+ S 51.5714 99.1316 63.0017
103
+ S 51.4884 99.1327 63.0204
104
+ S 51.5263 99.0925 62.9843
105
+ S 51.5823 99.0549 62.8871
106
+ S 51.6150 99.0582 62.8557
107
+ S 51.6323 99.0817 62.8089
108
+ S 51.5683 99.0744 62.5938
109
+ S 51.4375 99.0686 62.3665
110
+ S 51.3390 99.0950 62.3115
111
+ S 51.2553 99.1386 62.2168
112
+ S 51.2709 99.1851 62.1071
113
+ S 51.3830 99.2219 62.0575
114
+ S 51.4346 99.2989 62.1742
115
+ S 51.4401 99.4005 62.2138
116
+ S 51.3830 99.5217 62.2250
117
+ S 51.3274 99.6806 62.1611
118
+ S 51.2050 99.7949 62.1372
119
+ S 51.0846 99.9381 62.1882
120
+ S 50.9414 100.1353 62.2101
121
+ S 50.7046 100.3453 62.1859
122
+ S 50.5583 100.5715 62.1742
123
+ S 50.4183 100.8114 62.1730
124
+ S 50.3516 100.9986 62.1135
125
+ S 50.3370 101.1026 62.0520
126
+ S 50.3761 101.2391 62.0229
127
+ S 50.3567 101.3852 62.0436
128
+ S 50.1933 101.4790 62.0689
129
+ S 50.1056 101.5231 62.0609
130
+ S 50.1271 101.6196 62.1260
5eqy_ligand_70_209_dock2/MCpath31.xyz ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 136
2
+ 136
3
+ S 53.5100 92.7487 67.1592
4
+ S 53.4808 92.7106 67.0909
5
+ S 53.4674 92.6480 67.0521
6
+ S 53.4479 92.5608 67.0940
7
+ S 53.4313 92.5303 67.1360
8
+ S 53.4344 92.5814 67.1458
9
+ S 53.4499 92.6007 67.1145
10
+ S 53.4662 92.5206 67.1051
11
+ S 53.4719 92.4753 67.2165
12
+ S 53.4288 92.5066 67.4251
13
+ S 53.4351 92.6453 67.5489
14
+ S 53.3617 92.6983 67.5720
15
+ S 53.2434 92.6717 67.5525
16
+ S 53.2360 92.5817 67.5418
17
+ S 53.1876 92.4446 67.5908
18
+ S 53.1260 92.3417 67.7281
19
+ S 53.1493 92.3176 67.8653
20
+ S 53.2095 92.2816 67.9957
21
+ S 53.3044 92.1570 68.1191
22
+ S 53.3573 92.1155 68.2685
23
+ S 53.3874 92.1568 68.4555
24
+ S 53.4498 92.1379 68.6055
25
+ S 53.5269 92.0805 68.7475
26
+ S 53.5327 92.0186 68.8987
27
+ S 53.4264 92.0423 69.0929
28
+ S 53.2985 92.0522 69.1646
29
+ S 53.2565 92.0631 69.1884
30
+ S 53.2852 92.0345 69.2154
31
+ S 53.2793 91.9666 69.2086
32
+ S 53.2467 91.9486 69.2531
33
+ S 53.2372 91.9315 69.2507
34
+ S 53.3173 91.9087 69.3027
35
+ S 53.3457 91.8591 69.4102
36
+ S 53.3815 91.8356 69.5852
37
+ S 53.5058 91.8920 69.6807
38
+ S 53.6254 91.9433 69.7385
39
+ S 53.7101 91.9837 69.6776
40
+ S 53.7197 92.0260 69.6178
41
+ S 53.7340 92.0722 69.5336
42
+ S 53.7942 92.0700 69.3709
43
+ S 53.8913 92.0856 69.2502
44
+ S 53.9302 92.1745 69.2141
45
+ S 53.8088 92.2816 69.2780
46
+ S 53.6516 92.3404 69.3456
47
+ S 53.7118 92.3477 69.3891
48
+ S 53.7822 92.3682 69.5132
49
+ S 53.6827 92.3614 69.5821
50
+ S 53.5573 92.4250 69.5491
51
+ S 53.5429 92.4609 69.5516
52
+ S 53.5700 92.4223 69.5372
53
+ S 53.5245 92.4267 69.4153
54
+ S 53.4180 92.4124 69.2732
55
+ S 53.3553 92.4326 69.1621
56
+ S 53.3790 92.5617 69.1348
57
+ S 53.4714 92.7026 69.1260
58
+ S 53.5266 92.8743 68.9844
59
+ S 53.5486 93.0458 68.9268
60
+ S 53.6034 93.1367 68.7579
61
+ S 53.5742 93.2367 68.5441
62
+ S 53.5351 93.4042 68.2820
63
+ S 53.3822 93.6390 68.0149
64
+ S 53.2669 93.8905 67.8120
65
+ S 53.2755 94.0788 67.5796
66
+ S 53.3828 94.1636 67.3750
67
+ S 53.4070 94.1125 67.2679
68
+ S 53.4603 94.0744 67.1815
69
+ S 53.5013 94.0606 67.1136
70
+ S 53.5440 93.9928 67.0814
71
+ S 53.5422 93.8860 67.0285
72
+ S 53.4748 93.8492 66.9869
73
+ S 53.3942 93.8710 66.9642
74
+ S 53.4373 93.9853 66.9926
75
+ S 53.5206 94.1843 67.0858
76
+ S 53.6116 94.3797 67.1494
77
+ S 53.6006 94.4784 67.0804
78
+ S 53.5631 94.5191 66.9630
79
+ S 53.5054 94.4250 66.7535
80
+ S 53.4934 94.3813 66.4621
81
+ S 53.4483 94.3394 66.2233
82
+ S 53.3913 94.3233 66.0817
83
+ S 53.4491 94.4745 66.0393
84
+ S 53.5004 94.6664 65.8975
85
+ S 53.5125 94.7643 65.7184
86
+ S 53.4779 94.8810 65.5643
87
+ S 53.4246 95.1091 65.3918
88
+ S 53.3317 95.3441 65.2187
89
+ S 53.1841 95.5090 65.0421
90
+ S 52.9996 95.5780 64.8978
91
+ S 52.9014 95.5466 64.7656
92
+ S 52.8516 95.4942 64.6651
93
+ S 52.6840 95.4487 64.6609
94
+ S 52.5364 95.4511 64.6124
95
+ S 52.4198 95.4663 64.4720
96
+ S 52.3037 95.5657 64.4515
97
+ S 52.2314 95.7378 64.4444
98
+ S 52.2290 95.9381 64.4331
99
+ S 52.2547 96.0577 64.3513
100
+ S 52.3145 96.2538 64.3412
101
+ S 52.3746 96.3840 64.3341
102
+ S 52.4176 96.4746 64.2259
103
+ S 52.4088 96.6077 64.1273
104
+ S 52.3232 96.6816 64.1000
105
+ S 52.2335 96.7110 64.0457
106
+ S 52.2431 96.5673 63.9218
107
+ S 52.2848 96.4314 63.8014
108
+ S 52.3177 96.3656 63.6840
109
+ S 52.3470 96.3755 63.5447
110
+ S 52.3701 96.4274 63.4266
111
+ S 52.3625 96.5331 63.4183
112
+ S 52.3732 96.6711 63.4639
113
+ S 52.2889 96.7154 63.4703
114
+ S 52.2778 96.8214 63.4005
115
+ S 52.1738 96.9696 63.3674
116
+ S 52.0807 97.1827 63.3599
117
+ S 52.1234 97.3478 63.3433
118
+ S 52.1974 97.4636 63.2400
119
+ S 52.2356 97.6113 63.1723
120
+ S 52.2327 97.8458 63.1634
121
+ S 52.1627 98.0312 63.1700
122
+ S 52.0986 98.1209 63.1709
123
+ S 52.0866 98.1852 63.1077
124
+ S 52.0978 98.3364 63.0325
125
+ S 52.1467 98.5298 62.9864
126
+ S 52.2082 98.7735 62.9863
127
+ S 52.2136 98.8949 63.0292
128
+ S 52.2752 98.9178 62.9278
129
+ S 52.3951 98.9790 62.7981
130
+ S 52.4061 99.1669 62.7182
131
+ S 52.3260 99.3878 62.6013
132
+ S 52.3937 99.5877 62.5024
133
+ S 52.3917 99.8667 62.4770
134
+ S 52.3030 100.1123 62.4048
135
+ S 52.1970 100.3240 62.2527
136
+ S 52.1137 100.4885 61.9836
137
+ S 52.0895 100.5840 61.7037
138
+ S 52.0300 100.7443 61.5163
5eqy_ligand_70_209_dock2/MCpath32.xyz ADDED
@@ -0,0 +1,174 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 172
2
+ 172
3
+ S 53.3432 92.5594 67.1937
4
+ S 53.3464 92.4805 67.2090
5
+ S 53.2956 92.3600 67.2797
6
+ S 53.2333 92.2665 67.3924
7
+ S 53.1970 92.2829 67.4652
8
+ S 53.2537 92.3542 67.4763
9
+ S 53.3513 92.4435 67.4925
10
+ S 53.4276 92.5777 67.4597
11
+ S 53.4613 92.6512 67.4463
12
+ S 53.5179 92.7038 67.4561
13
+ S 53.4571 92.7864 67.5211
14
+ S 53.3077 92.9066 67.5641
15
+ S 53.1846 93.0714 67.6291
16
+ S 53.0779 93.1615 67.5254
17
+ S 53.0542 93.1659 67.3264
18
+ S 52.9423 93.1837 67.1542
19
+ S 52.7981 93.2269 67.0937
20
+ S 52.6914 93.2689 67.0683
21
+ S 52.5482 93.3266 67.0263
22
+ S 52.3732 93.4077 67.0289
23
+ S 52.2888 93.4499 67.0622
24
+ S 52.2444 93.4629 67.1228
25
+ S 52.1978 93.4513 67.1654
26
+ S 52.1862 93.4748 67.1940
27
+ S 52.1356 93.5470 67.1683
28
+ S 52.2109 93.6003 67.1138
29
+ S 52.3289 93.5403 67.1183
30
+ S 52.4061 93.4529 67.1523
31
+ S 52.4322 93.3748 67.1134
32
+ S 52.3867 93.3171 67.0155
33
+ S 52.3296 93.3231 67.0300
34
+ S 52.3257 93.3950 67.1184
35
+ S 52.3796 93.4712 67.2229
36
+ S 52.5150 93.4753 67.2827
37
+ S 52.5614 93.4148 67.3625
38
+ S 52.6500 93.4410 67.4653
39
+ S 52.7207 93.5370 67.5301
40
+ S 52.7185 93.6618 67.6502
41
+ S 52.6262 93.8159 67.7379
42
+ S 52.5229 94.0202 67.7119
43
+ S 52.3488 94.1929 67.5488
44
+ S 52.1682 94.2892 67.3510
45
+ S 52.0920 94.4104 67.1011
46
+ S 52.0693 94.5425 66.9714
47
+ S 52.1291 94.5366 66.8591
48
+ S 52.2342 94.5232 66.5847
49
+ S 52.3975 94.6096 66.3222
50
+ S 52.5791 94.6446 66.0648
51
+ S 52.7097 94.7220 65.8309
52
+ S 52.6645 94.7835 65.6527
53
+ S 52.6064 94.8095 65.4647
54
+ S 52.5348 94.7994 65.2646
55
+ S 52.4132 94.8299 65.1360
56
+ S 52.3667 94.9049 65.1201
57
+ S 52.3323 94.9801 65.1752
58
+ S 52.2812 95.0051 65.1767
59
+ S 52.2649 94.9516 65.1860
60
+ S 52.3070 94.9219 65.1796
61
+ S 52.3662 94.9209 65.1773
62
+ S 52.3447 94.9722 65.1523
63
+ S 52.3428 94.9546 65.1369
64
+ S 52.3117 94.9640 65.1411
65
+ S 52.2983 94.9801 65.0941
66
+ S 52.3207 95.0672 64.9917
67
+ S 52.3845 95.2301 64.9258
68
+ S 52.4872 95.2968 64.7602
69
+ S 52.4988 95.2944 64.5359
70
+ S 52.3955 95.3147 64.3497
71
+ S 52.3045 95.4527 64.1843
72
+ S 52.2314 95.5287 63.9308
73
+ S 52.1998 95.5098 63.6366
74
+ S 52.2293 95.5414 63.4806
75
+ S 52.2049 95.6145 63.3584
76
+ S 52.3145 95.7554 63.2566
77
+ S 52.3455 95.8240 63.1830
78
+ S 52.3887 95.7834 63.2018
79
+ S 52.4517 95.7799 63.2511
80
+ S 52.4870 95.7999 63.3030
81
+ S 52.5036 95.9223 63.3397
82
+ S 52.5285 96.1082 63.3281
83
+ S 52.5818 96.2303 63.3525
84
+ S 52.5679 96.3328 63.3597
85
+ S 52.5590 96.4853 63.3181
86
+ S 52.5560 96.5905 63.3114
87
+ S 52.4977 96.6152 63.3303
88
+ S 52.4916 96.6525 63.3357
89
+ S 52.5387 96.7285 63.3232
90
+ S 52.5526 96.7802 63.3520
91
+ S 52.4725 96.8032 63.4568
92
+ S 52.2910 96.8018 63.6309
93
+ S 52.1559 96.8425 63.8095
94
+ S 52.1693 96.8801 63.9593
95
+ S 52.1778 96.9170 64.0662
96
+ S 52.1307 96.9005 64.2105
97
+ S 52.1183 96.8344 64.3025
98
+ S 52.1306 96.7047 64.3630
99
+ S 52.2106 96.5942 64.4624
100
+ S 52.3217 96.5553 64.5443
101
+ S 52.3620 96.4134 64.6846
102
+ S 52.3411 96.2849 64.9048
103
+ S 52.3971 96.2205 65.2072
104
+ S 52.5408 96.1356 65.4247
105
+ S 52.6059 96.0393 65.6089
106
+ S 52.6377 95.9344 65.7555
107
+ S 52.6672 95.9577 65.8704
108
+ S 52.6617 95.9978 65.9287
109
+ S 52.5637 96.0118 65.9843
110
+ S 52.3951 96.0076 66.0414
111
+ S 52.2970 95.9279 66.1582
112
+ S 52.3331 95.9354 66.3018
113
+ S 52.2754 95.8922 66.3759
114
+ S 52.1371 95.8053 66.4110
115
+ S 52.1515 95.7301 66.5252
116
+ S 52.3283 95.7817 66.7072
117
+ S 52.5606 95.7854 66.7958
118
+ S 52.6627 95.7723 66.8518
119
+ S 52.7553 95.8434 66.9181
120
+ S 52.7075 95.8999 67.0109
121
+ S 52.6689 95.9299 66.9884
122
+ S 52.7455 95.8758 66.9257
123
+ S 52.8881 95.8006 66.9005
124
+ S 52.9332 95.7116 66.8861
125
+ S 52.9512 95.6815 66.7559
126
+ S 52.9474 95.6945 66.5865
127
+ S 52.8445 95.8025 66.4969
128
+ S 52.7060 95.9962 66.3868
129
+ S 52.6096 96.1597 66.2410
130
+ S 52.5993 96.3144 66.0671
131
+ S 52.5111 96.4027 65.9367
132
+ S 52.3540 96.4691 65.7702
133
+ S 52.2196 96.6117 65.4839
134
+ S 52.1214 96.8164 65.2435
135
+ S 52.0546 97.0141 65.0131
136
+ S 52.0004 97.1762 64.7832
137
+ S 51.9389 97.3066 64.5772
138
+ S 51.7880 97.3787 64.3557
139
+ S 51.6209 97.3821 64.1952
140
+ S 51.4180 97.3374 64.0590
141
+ S 51.3041 97.3337 63.8919
142
+ S 51.3117 97.4040 63.5973
143
+ S 51.3281 97.5262 63.3042
144
+ S 51.2825 97.6600 63.0524
145
+ S 51.2940 97.7682 62.8363
146
+ S 51.3747 97.8542 62.6221
147
+ S 51.4000 97.9695 62.3664
148
+ S 51.2965 97.9053 62.1601
149
+ S 51.2218 97.8526 61.9836
150
+ S 51.2629 97.8288 61.9024
151
+ S 51.2262 97.8683 61.8489
152
+ S 51.1557 97.9102 61.8793
153
+ S 51.1733 97.9441 61.9477
154
+ S 51.1973 97.9658 61.9666
155
+ S 51.0971 98.0024 61.9580
156
+ S 51.0704 98.0275 61.8779
157
+ S 51.1109 98.0750 61.7573
158
+ S 51.1203 98.1644 61.5384
159
+ S 51.1245 98.3474 61.2725
160
+ S 51.1852 98.4698 60.9813
161
+ S 51.3609 98.5752 60.7987
162
+ S 51.5134 98.6502 60.7152
163
+ S 51.5963 98.6611 60.7713
164
+ S 51.6713 98.7007 60.8528
165
+ S 51.7077 98.6892 60.8911
166
+ S 51.8122 98.7924 60.9077
167
+ S 51.9296 98.9352 60.8872
168
+ S 51.9960 99.1076 60.8972
169
+ S 51.9991 99.3255 60.9601
170
+ S 51.9902 99.5040 60.9568
171
+ S 51.9588 99.5213 60.8766
172
+ S 51.9423 99.4587 60.7787
173
+ S 51.9908 99.5632 60.7362
174
+ S 51.9948 99.7182 60.6691
5eqy_ligand_70_209_dock2/MCpath33.xyz ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 60
2
+ 60
3
+ S 52.8738 92.5790 67.3446
4
+ S 52.8288 92.5930 67.4374
5
+ S 52.7643 92.6135 67.5276
6
+ S 52.7617 92.5508 67.5650
7
+ S 52.7186 92.4970 67.5357
8
+ S 52.7029 92.4666 67.5307
9
+ S 52.7332 92.4580 67.5409
10
+ S 52.7904 92.4162 67.5164
11
+ S 52.8124 92.4110 67.5616
12
+ S 52.7548 92.4446 67.6344
13
+ S 52.6588 92.5751 67.7008
14
+ S 52.6022 92.6504 67.7658
15
+ S 52.5645 92.6038 67.7668
16
+ S 52.5339 92.5478 67.7276
17
+ S 52.5375 92.4930 67.6546
18
+ S 52.5372 92.4845 67.5423
19
+ S 52.4632 92.3727 67.4921
20
+ S 52.3194 92.2130 67.4696
21
+ S 52.2245 92.1531 67.4237
22
+ S 52.1894 92.1795 67.3505
23
+ S 52.1271 92.2186 67.3031
24
+ S 52.0721 92.2319 67.3100
25
+ S 52.0858 92.2927 67.2860
26
+ S 52.1667 92.4047 67.1904
27
+ S 52.2433 92.4957 67.0476
28
+ S 52.2832 92.6363 66.9767
29
+ S 52.3223 92.9509 66.9940
30
+ S 52.3699 93.3349 67.0834
31
+ S 52.4223 93.5641 67.0889
32
+ S 52.3817 93.6844 66.9908
33
+ S 52.2973 93.7177 66.8614
34
+ S 52.1110 93.6542 66.6597
35
+ S 51.9240 93.5115 66.4880
36
+ S 51.7196 93.4777 66.3258
37
+ S 51.5072 93.6190 66.1712
38
+ S 51.4022 93.7697 66.0161
39
+ S 51.3383 93.9605 65.9691
40
+ S 51.2759 94.1620 66.0101
41
+ S 51.3372 94.3002 66.0567
42
+ S 51.5027 94.3764 66.0084
43
+ S 51.6357 94.4249 65.9090
44
+ S 51.7314 94.3456 65.7820
45
+ S 51.7790 94.1740 65.7387
46
+ S 51.7764 93.9878 65.6627
47
+ S 51.7803 93.7613 65.5801
48
+ S 51.6605 93.5686 65.5890
49
+ S 51.5041 93.4777 65.5558
50
+ S 51.3822 93.4506 65.3997
51
+ S 51.2547 93.4455 65.2297
52
+ S 51.1529 93.4552 65.1269
53
+ S 51.0704 93.3802 65.0109
54
+ S 50.9938 93.2828 65.0537
55
+ S 50.8412 93.2285 65.1586
56
+ S 50.6552 93.1969 65.2115
57
+ S 50.4039 93.1886 65.2868
58
+ S 50.2696 93.2424 65.4187
59
+ S 50.2858 93.3476 65.4987
60
+ S 50.2791 93.3614 65.5251
61
+ S 50.1366 93.3585 65.4977
62
+ S 49.9878 93.3864 65.5766
5eqy_ligand_70_209_dock2/MCpath34.xyz ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 121
2
+ 121
3
+ S 53.3558 92.6693 67.1510
4
+ S 53.3294 92.5978 67.2067
5
+ S 53.3458 92.5422 67.2798
6
+ S 53.4090 92.5104 67.3422
7
+ S 53.4443 92.4970 67.3816
8
+ S 53.4873 92.5054 67.4396
9
+ S 53.5130 92.5461 67.5062
10
+ S 53.5489 92.5737 67.5857
11
+ S 53.5721 92.5435 67.6456
12
+ S 53.5831 92.5346 67.6631
13
+ S 53.5446 92.6154 67.6672
14
+ S 53.5335 92.7097 67.7043
15
+ S 53.4990 92.7869 67.6599
16
+ S 53.4114 92.8462 67.5108
17
+ S 53.2955 92.9992 67.4299
18
+ S 53.2589 93.1305 67.3838
19
+ S 53.3535 93.2058 67.2681
20
+ S 53.4906 93.2590 67.1698
21
+ S 53.5756 93.2726 67.0479
22
+ S 53.5808 93.3155 66.9683
23
+ S 53.5007 93.3920 66.8840
24
+ S 53.4708 93.5557 66.7579
25
+ S 53.4424 93.6866 66.5979
26
+ S 53.3919 93.7858 66.5320
27
+ S 53.3701 93.9252 66.5252
28
+ S 53.3342 93.9868 66.5189
29
+ S 53.2994 93.9820 66.4693
30
+ S 53.2658 93.9951 66.4649
31
+ S 53.1981 93.9968 66.5906
32
+ S 53.2008 93.9604 66.7339
33
+ S 53.3223 93.9878 66.8202
34
+ S 53.4562 93.9893 66.9354
35
+ S 53.4717 93.9328 67.0037
36
+ S 53.4698 93.8691 67.0959
37
+ S 53.4293 93.8592 67.2866
38
+ S 53.4192 93.8539 67.4754
39
+ S 53.4314 93.8628 67.5685
40
+ S 53.5384 93.8359 67.6254
41
+ S 53.6392 93.8857 67.6786
42
+ S 53.6091 94.0712 67.6616
43
+ S 53.4641 94.2672 67.6025
44
+ S 53.3945 94.4181 67.4928
45
+ S 53.4111 94.5250 67.3517
46
+ S 53.4141 94.5898 67.3076
47
+ S 53.3929 94.7141 67.2853
48
+ S 53.3516 94.8270 67.2533
49
+ S 53.3103 94.9195 67.2566
50
+ S 53.2848 94.8925 67.2134
51
+ S 53.2000 94.8813 67.0659
52
+ S 53.0873 94.9604 66.9566
53
+ S 53.2106 95.0838 66.8354
54
+ S 53.3164 95.2650 66.6547
55
+ S 53.4011 95.4122 66.3609
56
+ S 53.4133 95.5465 66.0304
57
+ S 53.4216 95.7957 65.7904
58
+ S 53.3850 96.0042 65.6104
59
+ S 53.2389 95.9723 65.4070
60
+ S 53.1928 95.9594 65.2271
61
+ S 53.1519 95.9473 65.0136
62
+ S 53.1950 95.9520 64.9179
63
+ S 53.2273 95.9590 64.8098
64
+ S 53.2716 95.9240 64.6498
65
+ S 53.3732 95.8757 64.5360
66
+ S 53.5134 95.9268 64.5647
67
+ S 53.6348 95.9721 64.5004
68
+ S 53.6226 96.0550 64.3834
69
+ S 53.5549 96.2081 64.3215
70
+ S 53.5364 96.4546 64.2790
71
+ S 53.4756 96.6452 64.1480
72
+ S 53.3873 96.7537 64.0290
73
+ S 53.3490 96.8342 63.9506
74
+ S 53.2352 96.8835 63.9362
75
+ S 53.2111 96.9281 64.0207
76
+ S 53.1954 96.8959 64.1045
77
+ S 53.1706 96.8845 64.2313
78
+ S 53.2405 96.8944 64.2916
79
+ S 53.2880 96.9299 64.3137
80
+ S 53.2034 97.0189 64.2778
81
+ S 53.1538 97.1499 64.2837
82
+ S 53.0794 97.4047 64.3438
83
+ S 53.0839 97.6949 64.2801
84
+ S 53.1451 97.7435 64.1608
85
+ S 53.2290 97.7331 64.1334
86
+ S 53.2837 97.6483 64.0161
87
+ S 53.2954 97.5864 63.8629
88
+ S 53.3134 97.5273 63.6340
89
+ S 53.3490 97.6037 63.4429
90
+ S 53.2623 97.7552 63.3541
91
+ S 53.1933 97.9135 63.3309
92
+ S 53.1068 97.9462 63.3264
93
+ S 53.0475 98.0133 63.3103
94
+ S 53.0845 98.2200 63.3317
95
+ S 53.1747 98.4963 63.3105
96
+ S 53.2471 98.7860 63.3398
97
+ S 53.2600 98.8956 63.3748
98
+ S 53.3062 98.9438 63.3906
99
+ S 53.3249 99.0164 63.3528
100
+ S 53.3568 99.1209 63.3297
101
+ S 53.3809 99.2327 63.2810
102
+ S 53.3925 99.3800 63.2685
103
+ S 53.2865 99.5143 63.2345
104
+ S 53.2309 99.6535 63.0953
105
+ S 53.2488 99.8201 62.8811
106
+ S 53.2383 99.9608 62.7103
107
+ S 53.2070 100.0475 62.5426
108
+ S 53.2120 100.1389 62.4199
109
+ S 53.2720 100.1819 62.3255
110
+ S 53.3302 100.1958 62.2355
111
+ S 53.3457 100.2798 62.2472
112
+ S 53.3427 100.3429 62.2362
113
+ S 53.4133 100.4145 62.2028
114
+ S 53.6243 100.4606 62.1711
115
+ S 53.7244 100.4897 62.1009
116
+ S 53.7074 100.6360 62.0654
117
+ S 53.6487 100.7715 62.0687
118
+ S 53.5972 100.8841 62.0592
119
+ S 53.6587 100.9773 62.1045
120
+ S 53.6705 101.1009 62.1266
121
+ S 53.5533 101.3148 62.1849
122
+ S 53.4450 101.5478 62.2811
123
+ S 53.3841 101.6791 62.2477
5eqy_ligand_70_209_dock2/MCpath35.xyz ADDED
@@ -0,0 +1,128 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 126
2
+ 126
3
+ S 53.2205 92.6141 67.3867
4
+ S 53.2017 92.5483 67.3943
5
+ S 53.2427 92.4220 67.3898
6
+ S 53.2536 92.3275 67.4177
7
+ S 53.2487 92.3006 67.4433
8
+ S 53.3043 92.3498 67.4973
9
+ S 53.4011 92.4563 67.5046
10
+ S 53.4245 92.5969 67.4535
11
+ S 53.4151 92.7152 67.3799
12
+ S 53.3695 92.7955 67.3040
13
+ S 53.3535 92.9506 67.2412
14
+ S 53.3300 93.0991 67.2666
15
+ S 53.3122 93.1704 67.2434
16
+ S 53.2823 93.2419 67.2486
17
+ S 53.2886 93.3071 67.2585
18
+ S 53.2457 93.2445 67.2211
19
+ S 53.2385 93.1920 67.2049
20
+ S 53.2079 93.2022 67.2891
21
+ S 53.1512 93.2718 67.4168
22
+ S 53.1672 93.3501 67.4911
23
+ S 53.2079 93.4042 67.5502
24
+ S 53.2766 93.4996 67.5888
25
+ S 53.3553 93.5853 67.5275
26
+ S 53.3793 93.6505 67.5226
27
+ S 53.3483 93.7638 67.4886
28
+ S 53.2651 93.9604 67.4268
29
+ S 53.3010 94.1294 67.3610
30
+ S 53.3054 94.1975 67.2012
31
+ S 53.2659 94.2812 67.1108
32
+ S 53.2111 94.3230 67.0349
33
+ S 53.1918 94.2893 66.9791
34
+ S 53.1973 94.2444 66.9938
35
+ S 53.2142 94.2339 66.9792
36
+ S 53.3144 94.2425 66.9912
37
+ S 53.3912 94.3555 67.0313
38
+ S 53.3747 94.4492 67.0637
39
+ S 53.3488 94.5208 66.9894
40
+ S 53.3105 94.5730 66.8806
41
+ S 53.3625 94.5966 66.6094
42
+ S 53.3718 94.6495 66.2397
43
+ S 53.3406 94.7806 65.8606
44
+ S 53.2153 94.8454 65.4964
45
+ S 53.0421 94.9170 65.2286
46
+ S 52.9523 95.0544 65.0436
47
+ S 52.9087 95.0357 64.8642
48
+ S 52.8599 95.0257 64.7109
49
+ S 52.7724 95.0619 64.6688
50
+ S 52.5834 95.0821 64.6099
51
+ S 52.3636 95.1119 64.5558
52
+ S 52.1656 95.2415 64.5299
53
+ S 52.0880 95.3813 64.6322
54
+ S 52.0413 95.5340 64.6650
55
+ S 51.9589 95.6373 64.5951
56
+ S 51.8805 95.7811 64.4805
57
+ S 51.7608 95.8274 64.4032
58
+ S 51.7931 95.9051 64.3866
59
+ S 51.9797 96.0722 64.3465
60
+ S 52.0120 96.2050 64.2743
61
+ S 52.0022 96.2545 64.1901
62
+ S 52.0518 96.3385 64.2094
63
+ S 52.1261 96.4539 64.2165
64
+ S 52.3066 96.5835 64.2225
65
+ S 52.5314 96.6030 64.1354
66
+ S 52.7161 96.5814 64.0412
67
+ S 52.8187 96.5546 63.9124
68
+ S 52.9466 96.5176 63.7092
69
+ S 53.0305 96.5322 63.4613
70
+ S 53.0475 96.5121 63.2051
71
+ S 53.0789 96.5716 63.0337
72
+ S 53.1615 96.7041 62.9040
73
+ S 53.2143 96.7804 62.8051
74
+ S 53.1988 96.8637 62.6342
75
+ S 53.2258 96.9747 62.3740
76
+ S 53.1975 97.0394 62.2260
77
+ S 53.1290 97.1087 62.1886
78
+ S 53.1292 97.2205 62.1888
79
+ S 53.1682 97.2394 62.2203
80
+ S 53.1326 97.1123 62.1982
81
+ S 53.1295 97.0417 62.2712
82
+ S 53.1794 97.1070 62.4403
83
+ S 53.2533 97.1586 62.4993
84
+ S 53.3416 97.1858 62.4547
85
+ S 53.4526 97.1924 62.4492
86
+ S 53.4985 97.1824 62.4776
87
+ S 53.4234 97.1317 62.4402
88
+ S 53.3452 97.1305 62.4441
89
+ S 53.3344 97.1766 62.5122
90
+ S 53.4169 97.2355 62.5404
91
+ S 53.4918 97.3608 62.5582
92
+ S 53.4268 97.4374 62.5619
93
+ S 53.4520 97.4664 62.4925
94
+ S 53.5012 97.5203 62.4279
95
+ S 53.3902 97.6542 62.3436
96
+ S 53.2368 97.7745 62.2515
97
+ S 53.1082 97.9617 62.2396
98
+ S 53.0661 98.1907 62.2164
99
+ S 52.9929 98.4430 62.1880
100
+ S 52.8468 98.5833 62.1670
101
+ S 52.6949 98.6474 62.0743
102
+ S 52.5346 98.6721 61.9857
103
+ S 52.4589 98.6344 61.9673
104
+ S 52.4304 98.5497 61.9154
105
+ S 52.4460 98.5934 61.9230
106
+ S 52.4044 98.7669 61.9716
107
+ S 52.3271 98.9603 61.9690
108
+ S 52.3062 99.1740 62.0602
109
+ S 52.3080 99.3924 62.1370
110
+ S 52.3099 99.5388 62.1644
111
+ S 52.3193 99.5909 62.1878
112
+ S 52.4552 99.6651 62.1858
113
+ S 52.6036 99.6859 62.2302
114
+ S 52.7360 99.6916 62.4051
115
+ S 52.8071 99.6299 62.5343
116
+ S 52.7285 99.6202 62.6146
117
+ S 52.6033 99.5952 62.6589
118
+ S 52.4760 99.6276 62.6466
119
+ S 52.4461 99.7511 62.6134
120
+ S 52.4811 99.9270 62.6082
121
+ S 52.6100 100.0886 62.5364
122
+ S 52.7582 100.2558 62.5064
123
+ S 52.7907 100.4189 62.4631
124
+ S 52.8340 100.6052 62.2916
125
+ S 52.8858 100.8782 62.1940
126
+ S 52.9085 101.1706 62.1405
127
+ S 52.8952 101.3573 62.1012
128
+ S 52.8240 101.4950 62.0060
5eqy_ligand_70_209_dock2/MCpath36.xyz ADDED
@@ -0,0 +1,272 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 270
2
+ 270
3
+ S 53.2748 92.5700 67.3927
4
+ S 53.2582 92.6218 67.4570
5
+ S 53.2766 92.6381 67.5617
6
+ S 53.3243 92.6649 67.6780
7
+ S 53.3036 92.7608 67.7317
8
+ S 53.3266 92.7981 67.7301
9
+ S 53.3698 92.7378 67.6379
10
+ S 53.4318 92.7489 67.5980
11
+ S 53.5954 92.8933 67.6230
12
+ S 53.7162 92.9974 67.6364
13
+ S 53.7110 93.0783 67.5650
14
+ S 53.6871 93.1932 67.4598
15
+ S 53.6019 93.2653 67.3747
16
+ S 53.4774 93.3975 67.3613
17
+ S 53.4247 93.4555 67.3343
18
+ S 53.4086 93.4233 67.3996
19
+ S 53.3428 93.3665 67.4300
20
+ S 53.2298 93.2962 67.4304
21
+ S 53.0907 93.2007 67.4220
22
+ S 52.9194 93.0979 67.3894
23
+ S 52.6846 93.0307 67.3036
24
+ S 52.3756 93.0145 67.2668
25
+ S 52.0994 93.0775 67.1921
26
+ S 51.9162 93.0763 67.0400
27
+ S 51.7737 93.0697 67.0065
28
+ S 51.6922 93.0325 67.0667
29
+ S 51.6325 92.9220 67.1161
30
+ S 51.6296 92.8075 67.1868
31
+ S 51.5659 92.6769 67.2663
32
+ S 51.5314 92.5232 67.2902
33
+ S 51.5051 92.3821 67.4270
34
+ S 51.5003 92.1991 67.6029
35
+ S 51.4471 92.0011 67.8327
36
+ S 51.3759 91.8200 68.0070
37
+ S 51.2985 91.7285 68.0932
38
+ S 51.3292 91.7441 68.2285
39
+ S 51.3065 91.8050 68.3339
40
+ S 51.2886 91.8566 68.4219
41
+ S 51.2656 91.8714 68.5243
42
+ S 51.2514 91.8058 68.6587
43
+ S 51.2929 91.7447 68.7650
44
+ S 51.4612 91.7604 68.7822
45
+ S 51.6711 91.8669 68.8019
46
+ S 51.8177 92.0341 68.8268
47
+ S 51.8330 92.1876 68.8485
48
+ S 51.8693 92.3271 68.9332
49
+ S 52.0165 92.4470 68.9562
50
+ S 52.2228 92.5120 68.9968
51
+ S 52.4474 92.5371 69.0938
52
+ S 52.7402 92.4927 69.1756
53
+ S 52.9412 92.4422 69.1980
54
+ S 53.1056 92.3226 69.2537
55
+ S 53.3237 92.2316 69.3986
56
+ S 53.5731 92.1139 69.5691
57
+ S 53.7256 91.9350 69.7116
58
+ S 53.7756 91.7759 69.7135
59
+ S 53.8415 91.7626 69.5986
60
+ S 53.8685 91.8438 69.6132
61
+ S 53.9003 91.9334 69.6364
62
+ S 53.9463 91.9933 69.6224
63
+ S 53.9596 92.1020 69.5938
64
+ S 54.0666 92.2270 69.5630
65
+ S 54.2474 92.3509 69.5152
66
+ S 54.4124 92.4262 69.3737
67
+ S 54.5181 92.5320 69.1809
68
+ S 54.4891 92.5567 69.0208
69
+ S 54.4869 92.4870 68.8076
70
+ S 54.5925 92.3673 68.6100
71
+ S 54.6573 92.2662 68.3634
72
+ S 54.6686 92.2341 68.1392
73
+ S 54.7421 92.2903 68.0063
74
+ S 54.7652 92.1882 67.9228
75
+ S 54.8037 92.0263 67.8140
76
+ S 54.8610 91.8809 67.7507
77
+ S 54.8925 91.6764 67.7384
78
+ S 54.8492 91.4494 67.8351
79
+ S 54.8273 91.1482 67.9004
80
+ S 54.7870 90.8534 67.9132
81
+ S 54.7960 90.5906 67.9483
82
+ S 54.6967 90.3588 67.9901
83
+ S 54.5990 90.2510 68.0936
84
+ S 54.4509 90.1619 68.2707
85
+ S 54.2046 90.0129 68.3570
86
+ S 54.0382 89.8250 68.4738
87
+ S 53.9619 89.7507 68.5991
88
+ S 53.8572 89.7433 68.6283
89
+ S 53.7586 89.7925 68.6248
90
+ S 53.6706 89.7678 68.5893
91
+ S 53.6081 89.7100 68.5129
92
+ S 53.5908 89.6234 68.3818
93
+ S 53.6443 89.5961 68.3130
94
+ S 53.6376 89.5803 68.2913
95
+ S 53.6367 89.5857 68.2520
96
+ S 53.6405 89.7452 68.1648
97
+ S 53.6146 89.9485 68.1097
98
+ S 53.6620 90.0729 68.1684
99
+ S 53.6553 90.1332 68.2547
100
+ S 53.6499 90.2255 68.4357
101
+ S 53.6104 90.3390 68.5494
102
+ S 53.5604 90.4852 68.5119
103
+ S 53.6207 90.4766 68.3918
104
+ S 53.5830 90.4943 68.3048
105
+ S 53.5479 90.5150 68.3624
106
+ S 53.5099 90.5407 68.4664
107
+ S 53.3804 90.5126 68.4934
108
+ S 53.2547 90.4568 68.4518
109
+ S 53.2506 90.5198 68.3803
110
+ S 53.2940 90.6874 68.3454
111
+ S 53.2891 90.8182 68.2921
112
+ S 53.2569 90.8961 68.2184
113
+ S 53.2627 90.9753 68.1927
114
+ S 53.3263 91.0937 68.1243
115
+ S 53.4082 91.2130 68.0140
116
+ S 53.5658 91.2716 67.8723
117
+ S 53.7711 91.2659 67.6009
118
+ S 53.9503 91.2150 67.2410
119
+ S 54.0012 91.1597 66.9472
120
+ S 53.9847 91.1065 66.6226
121
+ S 53.8243 91.0583 66.2566
122
+ S 53.6494 91.0600 66.0131
123
+ S 53.5482 90.9995 65.9380
124
+ S 53.4796 90.9781 65.9000
125
+ S 53.4373 90.9579 65.8723
126
+ S 53.4137 90.9534 65.8710
127
+ S 53.4290 90.9797 65.8449
128
+ S 53.4603 91.0909 65.8304
129
+ S 53.6250 91.2223 65.8431
130
+ S 53.8072 91.3133 65.6778
131
+ S 53.9251 91.4228 65.4603
132
+ S 53.9880 91.5705 65.2121
133
+ S 54.0804 91.7450 64.9588
134
+ S 54.1799 91.8649 64.8373
135
+ S 54.2304 91.9397 64.7673
136
+ S 54.2232 92.0326 64.8055
137
+ S 54.1310 92.0507 64.8873
138
+ S 54.0419 92.1015 64.9675
139
+ S 53.9232 92.1620 65.0477
140
+ S 53.7950 92.1700 65.0037
141
+ S 53.6240 92.1935 64.9701
142
+ S 53.4207 92.3053 64.9815
143
+ S 53.2705 92.4606 64.9672
144
+ S 53.1560 92.4411 64.9327
145
+ S 53.1398 92.4286 64.9122
146
+ S 53.1677 92.4951 64.8397
147
+ S 53.1381 92.5089 64.7285
148
+ S 53.2076 92.5022 64.6590
149
+ S 53.3218 92.5210 64.5295
150
+ S 53.4296 92.5352 64.3616
151
+ S 53.3495 92.5641 64.1889
152
+ S 53.2352 92.6026 64.0666
153
+ S 53.2047 92.5704 63.8678
154
+ S 53.1783 92.5272 63.6627
155
+ S 53.0518 92.4510 63.5166
156
+ S 52.8621 92.3827 63.3492
157
+ S 52.7671 92.4528 63.1850
158
+ S 52.6847 92.4798 63.0328
159
+ S 52.5893 92.4788 62.8801
160
+ S 52.5972 92.4973 62.7477
161
+ S 52.5208 92.4907 62.6557
162
+ S 52.4535 92.4613 62.5851
163
+ S 52.4873 92.4937 62.5678
164
+ S 52.5089 92.5755 62.6157
165
+ S 52.5545 92.6985 62.6444
166
+ S 52.5651 92.7816 62.6034
167
+ S 52.5302 92.7975 62.5157
168
+ S 52.4423 92.8844 62.4753
169
+ S 52.3571 93.0870 62.4251
170
+ S 52.2716 93.3139 62.3309
171
+ S 52.1839 93.4842 62.2583
172
+ S 52.1830 93.7163 62.1894
173
+ S 52.2782 93.9078 62.1593
174
+ S 52.3829 93.9432 62.1576
175
+ S 52.4580 93.9232 62.2279
176
+ S 52.5261 93.8999 62.4024
177
+ S 52.6472 93.8091 62.5526
178
+ S 52.7526 93.7644 62.6893
179
+ S 52.7829 93.7879 62.6556
180
+ S 52.7604 93.9221 62.5509
181
+ S 52.7539 94.1450 62.4781
182
+ S 52.8451 94.2655 62.4510
183
+ S 52.9554 94.3377 62.4338
184
+ S 52.9990 94.4546 62.3892
185
+ S 53.0558 94.5588 62.3395
186
+ S 53.2502 94.6007 62.2547
187
+ S 53.5243 94.6390 62.1453
188
+ S 53.7736 94.6918 62.0708
189
+ S 53.8897 94.7993 62.1342
190
+ S 53.8756 94.8699 62.1458
191
+ S 53.7534 94.9239 62.0815
192
+ S 53.7325 95.0450 62.0533
193
+ S 53.8352 95.2200 62.0661
194
+ S 53.8773 95.2975 62.0402
195
+ S 53.8245 95.4063 61.9244
196
+ S 53.6953 95.5758 61.7432
197
+ S 53.6336 95.7515 61.5470
198
+ S 53.6894 95.8688 61.3877
199
+ S 53.7338 96.0228 61.3300
200
+ S 53.7213 96.1834 61.3992
201
+ S 53.6400 96.2825 61.3901
202
+ S 53.5699 96.3132 61.2974
203
+ S 53.5097 96.4561 61.2387
204
+ S 53.4618 96.6167 61.2195
205
+ S 53.4125 96.7068 61.1316
206
+ S 53.3869 96.7558 61.0867
207
+ S 53.4456 96.7902 61.1553
208
+ S 53.5446 96.8757 61.3174
209
+ S 53.5569 96.9162 61.4751
210
+ S 53.5359 96.9322 61.6757
211
+ S 53.4185 96.9881 61.8918
212
+ S 53.2883 97.0439 62.0760
213
+ S 53.1651 97.0113 62.2910
214
+ S 53.0572 96.9729 62.5721
215
+ S 52.9918 96.8182 62.7942
216
+ S 53.0057 96.6472 62.9831
217
+ S 52.9714 96.4591 63.1515
218
+ S 52.9325 96.2710 63.3275
219
+ S 52.9346 96.1302 63.5150
220
+ S 52.8664 96.0276 63.6942
221
+ S 52.8484 95.9186 63.7916
222
+ S 52.9072 95.8945 63.8123
223
+ S 52.9077 95.8819 63.7885
224
+ S 52.8833 95.9481 63.7151
225
+ S 52.7400 96.0809 63.6963
226
+ S 52.6514 96.2023 63.6760
227
+ S 52.5810 96.2632 63.6456
228
+ S 52.5068 96.3016 63.5424
229
+ S 52.5156 96.3303 63.4173
230
+ S 52.5349 96.4231 63.3740
231
+ S 52.5295 96.5266 63.3348
232
+ S 52.4290 96.6895 63.3260
233
+ S 52.4237 96.8010 63.3147
234
+ S 52.5488 96.8676 63.3032
235
+ S 52.6320 96.9771 63.3107
236
+ S 52.6292 97.1799 63.3625
237
+ S 52.6701 97.2621 63.2904
238
+ S 52.6505 97.2367 63.2274
239
+ S 52.5404 97.1990 63.1832
240
+ S 52.3598 97.2733 63.1294
241
+ S 52.2538 97.3036 63.0232
242
+ S 52.0929 97.3949 62.9223
243
+ S 51.9387 97.5011 62.7558
244
+ S 51.7707 97.5004 62.5676
245
+ S 51.6085 97.4909 62.3637
246
+ S 51.5121 97.5495 62.1328
247
+ S 51.4763 97.6655 61.8940
248
+ S 51.4942 97.7999 61.6769
249
+ S 51.5971 97.9338 61.5327
250
+ S 51.6599 98.1824 61.4643
251
+ S 51.6434 98.3763 61.3563
252
+ S 51.5548 98.4375 61.1668
253
+ S 51.5197 98.5988 61.0199
254
+ S 51.5359 98.8098 60.8853
255
+ S 51.6385 99.0203 60.7680
256
+ S 51.7829 99.0768 60.6627
257
+ S 51.8820 99.0482 60.5420
258
+ S 51.9724 99.0750 60.4348
259
+ S 51.9905 99.1397 60.3030
260
+ S 52.0760 99.1915 60.1580
261
+ S 52.1809 99.3935 60.0986
262
+ S 52.2377 99.5929 60.0679
263
+ S 52.3389 99.6520 59.8965
264
+ S 52.4727 99.6779 59.7690
265
+ S 52.5421 99.7401 59.6970
266
+ S 52.5740 99.8568 59.5990
267
+ S 52.5405 99.9571 59.5069
268
+ S 52.4919 100.0537 59.4717
269
+ S 52.4846 100.1720 59.4650
270
+ S 52.4586 100.3259 59.3293
271
+ S 52.4027 100.5192 59.2201
272
+ S 52.2598 100.6702 59.1740
5eqy_ligand_70_209_dock2/MCpath37.xyz ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 92
2
+ 92
3
+ S 52.5778 92.6485 67.3388
4
+ S 52.5048 92.6425 67.3746
5
+ S 52.4500 92.6409 67.4058
6
+ S 52.3929 92.5559 67.4998
7
+ S 52.3246 92.4971 67.6166
8
+ S 52.2468 92.5312 67.6080
9
+ S 52.1996 92.6998 67.6271
10
+ S 52.1548 92.8978 67.6672
11
+ S 52.0887 93.0694 67.7172
12
+ S 52.0042 93.1570 67.6740
13
+ S 51.7964 93.2058 67.6147
14
+ S 51.5019 93.1438 67.5718
15
+ S 51.3932 93.1338 67.5858
16
+ S 51.3669 93.1847 67.5936
17
+ S 51.3186 93.3517 67.5925
18
+ S 51.2631 93.4318 67.5120
19
+ S 51.1751 93.3953 67.4836
20
+ S 51.0967 93.2890 67.4238
21
+ S 51.1000 93.2989 67.2873
22
+ S 51.1779 93.5254 67.1858
23
+ S 51.2398 93.7838 67.1654
24
+ S 51.2742 93.9308 67.2247
25
+ S 51.2894 94.0237 67.3515
26
+ S 51.3629 94.1026 67.4182
27
+ S 51.5108 94.0896 67.4277
28
+ S 51.5711 94.0824 67.3564
29
+ S 51.5890 94.1073 67.2019
30
+ S 51.5151 94.1563 67.0582
31
+ S 51.4841 94.2797 66.9612
32
+ S 51.4958 94.3465 66.9058
33
+ S 51.5978 94.3272 66.7197
34
+ S 51.6459 94.3770 66.4888
35
+ S 51.5667 94.4071 66.2109
36
+ S 51.4935 94.4140 65.9316
37
+ S 51.5215 94.3841 65.6795
38
+ S 51.5471 94.3752 65.4601
39
+ S 51.5236 94.3002 65.2769
40
+ S 51.5819 94.3094 65.1144
41
+ S 51.5565 94.3656 64.9888
42
+ S 51.4555 94.4128 64.9154
43
+ S 51.3772 94.4497 64.9075
44
+ S 51.3823 94.5104 64.9969
45
+ S 51.4220 94.5064 65.0971
46
+ S 51.5400 94.5399 65.1300
47
+ S 51.7006 94.6329 65.1017
48
+ S 51.8139 94.6869 65.1454
49
+ S 51.8112 94.8179 65.2141
50
+ S 51.8377 95.0555 65.2952
51
+ S 51.8565 95.2076 65.3602
52
+ S 51.8415 95.3703 65.3981
53
+ S 51.8467 95.4912 65.3649
54
+ S 51.8360 95.4907 65.2777
55
+ S 51.7925 95.5173 65.2313
56
+ S 51.7397 95.6452 65.2123
57
+ S 51.7034 95.7090 65.2113
58
+ S 51.7025 95.7153 65.2208
59
+ S 51.6940 95.7721 65.2627
60
+ S 51.6620 95.8400 65.3194
61
+ S 51.6825 95.8550 65.3936
62
+ S 51.7787 95.9390 65.5280
63
+ S 51.8653 96.0685 65.6927
64
+ S 51.7794 96.0476 65.7065
65
+ S 51.6197 95.9889 65.6319
66
+ S 51.4798 96.0599 65.5535
67
+ S 51.2784 96.0852 65.5250
68
+ S 51.1721 96.1712 65.5149
69
+ S 51.1216 96.2023 65.5048
70
+ S 51.0104 96.1514 65.4931
71
+ S 50.7077 96.0520 65.4338
72
+ S 50.3513 95.9905 65.3483
73
+ S 50.0441 95.8919 65.2279
74
+ S 49.8999 95.8623 65.0996
75
+ S 49.7984 95.8859 64.9897
76
+ S 49.7883 95.8641 64.7832
77
+ S 49.7525 95.8470 64.6006
78
+ S 49.7204 95.9046 64.5584
79
+ S 49.6692 95.9902 64.5242
80
+ S 49.5875 95.9991 64.4445
81
+ S 49.5032 95.9327 64.3907
82
+ S 49.5103 95.8744 64.2831
83
+ S 49.5016 95.8508 64.2472
84
+ S 49.4292 95.9761 64.2503
85
+ S 49.4358 96.1988 64.2627
86
+ S 49.4839 96.4028 64.1289
87
+ S 49.5241 96.5099 63.9409
88
+ S 49.6270 96.5512 63.7783
89
+ S 49.6895 96.5396 63.6685
90
+ S 49.6422 96.5224 63.5445
91
+ S 49.5963 96.6275 63.4244
92
+ S 49.5064 96.8212 63.2381
93
+ S 49.3960 96.8845 63.0458
94
+ S 49.3208 96.9405 62.9194
5eqy_ligand_70_209_dock2/MCpath38.xyz ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 125
2
+ 125
3
+ S 53.1326 92.4748 67.4490
4
+ S 53.1382 92.4756 67.4137
5
+ S 53.0526 92.5028 67.3956
6
+ S 52.9540 92.5789 67.4818
7
+ S 52.9120 92.6509 67.6106
8
+ S 52.8576 92.6705 67.7155
9
+ S 52.7627 92.6219 67.7725
10
+ S 52.7402 92.5074 67.7412
11
+ S 52.7885 92.4462 67.7301
12
+ S 52.9309 92.3758 67.7728
13
+ S 53.0651 92.3475 67.8090
14
+ S 53.1607 92.3948 67.7204
15
+ S 53.2347 92.3264 67.5525
16
+ S 53.2974 92.3027 67.3791
17
+ S 53.4060 92.5310 67.3197
18
+ S 53.4895 92.7832 67.3745
19
+ S 53.5017 93.0027 67.4500
20
+ S 53.5853 93.2185 67.4827
21
+ S 53.6216 93.2844 67.3849
22
+ S 53.6302 93.3772 67.2861
23
+ S 53.6141 93.4826 67.2128
24
+ S 53.5642 93.5768 67.1911
25
+ S 53.5700 93.7014 67.1128
26
+ S 53.5668 93.7740 67.0163
27
+ S 53.4871 93.8565 66.9163
28
+ S 53.4919 93.8897 66.7421
29
+ S 53.4322 93.8980 66.6893
30
+ S 53.2042 93.9342 66.7294
31
+ S 53.0443 94.0204 66.7806
32
+ S 53.0120 94.0657 66.6872
33
+ S 52.9774 94.1027 66.6260
34
+ S 52.9220 94.1658 66.5329
35
+ S 52.8568 94.3486 66.3700
36
+ S 52.8358 94.5518 66.2142
37
+ S 52.8828 94.7161 66.0508
38
+ S 52.8881 94.7146 66.0351
39
+ S 52.9239 94.7274 66.0444
40
+ S 52.9097 94.6904 66.0650
41
+ S 52.7900 94.6116 66.1573
42
+ S 52.5412 94.5522 66.3034
43
+ S 52.3665 94.4617 66.4084
44
+ S 52.2658 94.3181 66.4311
45
+ S 52.2406 94.2675 66.5008
46
+ S 52.2405 94.2384 66.4971
47
+ S 52.2460 94.3247 66.4829
48
+ S 52.2555 94.4283 66.3745
49
+ S 52.3252 94.5907 66.2277
50
+ S 52.4379 94.8319 66.1722
51
+ S 52.5904 95.1193 66.0970
52
+ S 52.7329 95.3336 66.0298
53
+ S 52.8724 95.4910 66.0140
54
+ S 52.9616 95.6436 66.0489
55
+ S 52.9993 95.7324 66.0577
56
+ S 52.9865 95.6119 65.9286
57
+ S 53.0040 95.4499 65.7739
58
+ S 53.0120 95.3972 65.6868
59
+ S 52.9343 95.4862 65.6464
60
+ S 52.8697 95.5337 65.4675
61
+ S 52.7834 95.7134 65.2338
62
+ S 52.6319 95.8414 65.0295
63
+ S 52.5196 95.9555 64.9478
64
+ S 52.4335 96.0598 64.9577
65
+ S 52.3645 96.1487 64.9345
66
+ S 52.3010 96.2033 64.7820
67
+ S 52.2546 96.2563 64.6463
68
+ S 52.2868 96.2591 64.4993
69
+ S 52.4002 96.3247 64.3765
70
+ S 52.5012 96.4086 64.2742
71
+ S 52.5629 96.5193 64.1811
72
+ S 52.6885 96.6378 64.0392
73
+ S 52.8020 96.7362 63.8372
74
+ S 52.8074 96.7702 63.6270
75
+ S 52.7238 96.7744 63.4423
76
+ S 52.7171 96.7806 63.2622
77
+ S 52.8071 96.9069 63.1205
78
+ S 52.8374 97.0605 63.1018
79
+ S 52.7905 97.2379 63.1397
80
+ S 52.7343 97.3454 63.0983
81
+ S 52.6767 97.3889 63.0744
82
+ S 52.6243 97.4747 63.0491
83
+ S 52.6170 97.6105 63.1329
84
+ S 52.5734 97.7142 63.2354
85
+ S 52.4250 97.7704 63.3812
86
+ S 52.3198 97.7824 63.5276
87
+ S 52.2807 97.7613 63.6592
88
+ S 52.2746 97.7739 63.7493
89
+ S 52.3282 97.8088 63.7669
90
+ S 52.4277 97.7609 63.6820
91
+ S 52.4731 97.8149 63.6993
92
+ S 52.4541 97.9626 63.7668
93
+ S 52.3918 98.1073 63.7478
94
+ S 52.4197 98.1960 63.7082
95
+ S 52.4932 98.3268 63.7032
96
+ S 52.5599 98.5377 63.7067
97
+ S 52.5695 98.6702 63.5461
98
+ S 52.5423 98.7493 63.3404
99
+ S 52.4990 98.8828 63.2218
100
+ S 52.4780 98.8699 63.0829
101
+ S 52.5336 98.8874 62.9888
102
+ S 52.6216 98.9211 62.8690
103
+ S 52.7139 98.9781 62.7697
104
+ S 52.8053 99.0187 62.6516
105
+ S 52.7731 99.0429 62.5054
106
+ S 52.7466 99.0786 62.3779
107
+ S 52.7050 99.1762 62.2910
108
+ S 52.5405 99.2709 62.2528
109
+ S 52.4497 99.3025 62.1627
110
+ S 52.5382 99.4355 62.0735
111
+ S 52.6561 99.6215 61.9943
112
+ S 52.7132 99.7171 61.8958
113
+ S 52.6958 99.7905 61.7323
114
+ S 52.6821 99.8131 61.5749
115
+ S 52.6512 99.8236 61.3960
116
+ S 52.6620 99.8381 61.2466
117
+ S 52.7163 99.9650 61.1206
118
+ S 52.8249 100.1879 61.0124
119
+ S 52.9323 100.3350 61.0130
120
+ S 53.0539 100.4089 60.9335
121
+ S 53.2457 100.4894 60.8265
122
+ S 53.3788 100.6118 60.6938
123
+ S 53.3052 100.7923 60.6202
124
+ S 53.1864 100.9756 60.5280
125
+ S 53.1342 101.1373 60.5244
126
+ S 53.0774 101.2064 60.4743
127
+ S 53.0035 101.1957 60.2599
5eqy_ligand_70_209_dock2/MCpath39.xyz ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 93
2
+ 93
3
+ S 53.2280 92.4567 67.2007
4
+ S 53.2046 92.4548 67.3241
5
+ S 53.2563 92.4311 67.3928
6
+ S 53.2756 92.4346 67.4384
7
+ S 53.2598 92.3870 67.5080
8
+ S 53.2459 92.3406 67.5415
9
+ S 53.2322 92.2996 67.4706
10
+ S 53.2498 92.3398 67.4577
11
+ S 53.3389 92.3896 67.5261
12
+ S 53.4394 92.3767 67.5612
13
+ S 53.5734 92.3749 67.6841
14
+ S 53.6772 92.3190 67.8719
15
+ S 53.7279 92.2432 67.9691
16
+ S 53.7585 92.1611 68.0448
17
+ S 53.7476 92.1124 68.1490
18
+ S 53.6351 92.1094 68.2518
19
+ S 53.4396 92.1485 68.3464
20
+ S 53.2122 92.2126 68.4246
21
+ S 53.0310 92.3716 68.4477
22
+ S 52.8152 92.4554 68.4478
23
+ S 52.5495 92.3678 68.3122
24
+ S 52.3772 92.3182 68.1773
25
+ S 52.2029 92.3601 68.0729
26
+ S 52.0223 92.4514 68.0161
27
+ S 51.8403 92.5217 68.0376
28
+ S 51.7872 92.5221 68.0355
29
+ S 51.8230 92.5492 67.9190
30
+ S 51.8556 92.6549 67.7597
31
+ S 51.9035 92.8258 67.5810
32
+ S 52.0747 92.9861 67.4744
33
+ S 52.2042 93.1556 67.3296
34
+ S 52.1914 93.3399 67.1506
35
+ S 52.1226 93.5298 67.0480
36
+ S 52.1172 93.6055 67.0188
37
+ S 52.1512 93.6088 66.8543
38
+ S 52.2678 93.5838 66.6213
39
+ S 52.4559 93.6468 66.3974
40
+ S 52.5883 93.7546 66.2541
41
+ S 52.6280 93.8840 66.2572
42
+ S 52.6542 94.0405 66.2119
43
+ S 52.6828 94.2092 66.1628
44
+ S 52.6442 94.2455 66.0825
45
+ S 52.6042 94.2932 66.0363
46
+ S 52.5481 94.3327 65.9352
47
+ S 52.4657 94.2775 65.7809
48
+ S 52.4577 94.1999 65.7035
49
+ S 52.4455 94.1601 65.5816
50
+ S 52.3728 94.2162 65.5567
51
+ S 52.3414 94.3285 65.5833
52
+ S 52.2219 94.4803 65.5041
53
+ S 52.0280 94.6029 65.3637
54
+ S 51.8031 94.6606 65.2728
55
+ S 51.5070 94.6248 65.2184
56
+ S 51.2774 94.5725 65.1844
57
+ S 51.1898 94.6495 65.1856
58
+ S 51.1190 94.7573 65.1355
59
+ S 51.0681 94.9084 65.1094
60
+ S 50.9200 95.0351 65.0690
61
+ S 50.6915 95.0502 65.1713
62
+ S 50.4972 94.9497 65.3005
63
+ S 50.4153 94.8015 65.3695
64
+ S 50.4545 94.8280 65.4067
65
+ S 50.4630 94.8079 65.4789
66
+ S 50.4155 94.7992 65.5718
67
+ S 50.3250 94.8648 65.6924
68
+ S 50.2609 95.0244 65.7327
69
+ S 50.2167 95.2595 65.7382
70
+ S 50.1480 95.3910 65.6441
71
+ S 49.9670 95.3967 65.5468
72
+ S 49.8182 95.2957 65.4050
73
+ S 49.7113 95.1676 65.2862
74
+ S 49.6631 95.0983 65.3089
75
+ S 49.5824 94.9688 65.4416
76
+ S 49.4903 94.8402 65.5863
77
+ S 49.5266 94.8894 65.6516
78
+ S 49.4679 94.9627 65.7007
79
+ S 49.4029 95.0425 65.6970
80
+ S 49.4245 95.0275 65.5538
81
+ S 49.3678 95.0435 65.4898
82
+ S 49.3183 95.0641 65.3864
83
+ S 49.3344 95.1349 65.2853
84
+ S 49.3421 95.3122 65.2178
85
+ S 49.2659 95.4936 65.1693
86
+ S 49.0970 95.6101 65.0628
87
+ S 48.9228 95.7493 64.9813
88
+ S 48.8360 95.9359 64.9404
89
+ S 48.8396 96.1545 64.7256
90
+ S 48.7973 96.3250 64.4139
91
+ S 48.6490 96.4082 64.2285
92
+ S 48.4739 96.5316 64.1415
93
+ S 48.2953 96.6562 64.0763
94
+ S 48.1286 96.7626 63.9859
95
+ S 48.0127 96.8096 63.8227
5eqy_ligand_70_209_dock2/MCpath4.xyz ADDED
@@ -0,0 +1,124 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 122
2
+ 122
3
+ S 53.3120 92.3955 67.3051
4
+ S 53.2916 92.4638 67.3782
5
+ S 53.3487 92.4599 67.4760
6
+ S 53.4786 92.3970 67.4936
7
+ S 53.5329 92.2653 67.5128
8
+ S 53.4721 92.1875 67.5072
9
+ S 53.3493 92.2633 67.5175
10
+ S 53.2178 92.3729 67.4822
11
+ S 53.1739 92.3951 67.5254
12
+ S 53.2506 92.3700 67.5688
13
+ S 53.3228 92.3202 67.4712
14
+ S 53.3621 92.3126 67.3992
15
+ S 53.3732 92.3392 67.3895
16
+ S 53.4058 92.4131 67.3630
17
+ S 53.4357 92.5456 67.3644
18
+ S 53.4163 92.6684 67.4022
19
+ S 53.4059 92.8104 67.4026
20
+ S 53.5029 93.0227 67.3440
21
+ S 53.5725 93.1837 67.2819
22
+ S 53.6395 93.2574 67.1162
23
+ S 53.7105 93.4082 66.9812
24
+ S 53.6441 93.5031 66.9731
25
+ S 53.5301 93.5385 66.9463
26
+ S 53.3829 93.4982 66.7805
27
+ S 53.2254 93.5125 66.5878
28
+ S 53.0968 93.5542 66.4555
29
+ S 53.0395 93.5773 66.3207
30
+ S 52.9422 93.6277 66.0907
31
+ S 52.8039 93.6788 65.8673
32
+ S 52.6789 93.7905 65.7085
33
+ S 52.5625 93.8894 65.6437
34
+ S 52.5216 94.0269 65.5382
35
+ S 52.5570 94.1063 65.4508
36
+ S 52.5746 94.1650 65.4431
37
+ S 52.6484 94.1841 65.3896
38
+ S 52.7374 94.1487 65.3585
39
+ S 52.7688 94.2049 65.3584
40
+ S 52.7352 94.2438 65.3735
41
+ S 52.7045 94.2070 65.3925
42
+ S 52.6924 94.1678 65.3278
43
+ S 52.6916 94.1799 65.2091
44
+ S 52.6930 94.1918 65.1459
45
+ S 52.6711 94.2060 65.1977
46
+ S 52.6098 94.3193 65.3023
47
+ S 52.5762 94.4145 65.3944
48
+ S 52.6153 94.4314 65.4070
49
+ S 52.7166 94.4956 65.4420
50
+ S 52.8420 94.5668 65.5083
51
+ S 52.8798 94.6309 65.6238
52
+ S 52.8168 94.7467 65.6449
53
+ S 52.8094 94.9414 65.6389
54
+ S 52.8162 95.1711 65.7276
55
+ S 52.7695 95.2982 65.7720
56
+ S 52.7432 95.3798 65.7845
57
+ S 52.6745 95.4846 65.8222
58
+ S 52.5960 95.6062 65.8500
59
+ S 52.5851 95.6516 65.7656
60
+ S 52.6281 95.7347 65.6602
61
+ S 52.6730 95.6536 65.5724
62
+ S 52.6583 95.6895 65.4854
63
+ S 52.6175 95.7375 65.4039
64
+ S 52.5322 95.7790 65.3751
65
+ S 52.4784 95.8825 65.3409
66
+ S 52.4555 96.0103 65.3479
67
+ S 52.3585 96.0906 65.3694
68
+ S 52.2478 96.1173 65.4082
69
+ S 52.2711 96.1955 65.4130
70
+ S 52.4054 96.3141 65.3085
71
+ S 52.5088 96.4698 65.1940
72
+ S 52.5343 96.5476 65.0181
73
+ S 52.4380 96.6577 64.8556
74
+ S 52.3515 96.7282 64.6344
75
+ S 52.3072 96.8138 64.4246
76
+ S 52.2627 96.8821 64.2738
77
+ S 52.2304 96.9918 64.1141
78
+ S 52.1912 97.0506 63.9357
79
+ S 52.2207 97.1229 63.7824
80
+ S 52.3723 97.2507 63.6347
81
+ S 52.4337 97.2168 63.4644
82
+ S 52.4764 97.1214 63.3302
83
+ S 52.4797 97.0831 63.1659
84
+ S 52.4968 97.1353 63.0210
85
+ S 52.4879 97.2703 62.9786
86
+ S 52.5048 97.3560 62.9159
87
+ S 52.5101 97.4618 62.8449
88
+ S 52.4986 97.5035 62.7132
89
+ S 52.4746 97.5475 62.6578
90
+ S 52.4183 97.6223 62.7026
91
+ S 52.3103 97.7301 62.6891
92
+ S 52.3241 97.8243 62.7157
93
+ S 52.3719 97.8912 62.7331
94
+ S 52.3527 97.9688 62.7576
95
+ S 52.3155 98.0681 62.7786
96
+ S 52.3149 98.1645 62.7699
97
+ S 52.2298 98.2612 62.6553
98
+ S 52.1544 98.4222 62.5317
99
+ S 52.2287 98.5672 62.3987
100
+ S 52.4047 98.7300 62.2695
101
+ S 52.5240 98.8747 62.2041
102
+ S 52.5643 98.9663 62.1414
103
+ S 52.5120 99.0171 62.0212
104
+ S 52.4043 99.0976 61.8592
105
+ S 52.3073 99.2296 61.6740
106
+ S 52.2080 99.3046 61.5117
107
+ S 52.1842 99.4333 61.3510
108
+ S 52.2029 99.6045 61.2875
109
+ S 52.2546 99.6863 61.2227
110
+ S 52.1801 99.7311 61.2310
111
+ S 52.1509 99.7827 61.1927
112
+ S 52.1676 99.8626 61.2183
113
+ S 52.1573 99.8916 61.2707
114
+ S 52.1301 99.8556 61.3449
115
+ S 52.1367 99.8014 61.5383
116
+ S 52.1932 99.7741 61.6457
117
+ S 52.2792 99.8196 61.6637
118
+ S 52.3296 99.8539 61.6337
119
+ S 52.3338 99.8638 61.6214
120
+ S 52.2534 99.9146 61.6027
121
+ S 52.1804 100.0558 61.5452
122
+ S 52.0203 100.2600 61.4838
123
+ S 51.7765 100.5303 61.4738
124
+ S 51.5124 100.8184 61.5345
5eqy_ligand_70_209_dock2/MCpath40.xyz ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 97
2
+ 97
3
+ S 52.9248 92.5945 67.2695
4
+ S 52.9230 92.6169 67.3632
5
+ S 52.9211 92.6407 67.5663
6
+ S 53.0700 92.6707 67.6962
7
+ S 53.2405 92.6271 67.6860
8
+ S 53.2918 92.5437 67.6687
9
+ S 53.2178 92.5354 67.5845
10
+ S 53.1683 92.6054 67.5000
11
+ S 53.2367 92.6103 67.4299
12
+ S 53.3279 92.5927 67.3316
13
+ S 53.3800 92.5812 67.2620
14
+ S 53.3802 92.6083 67.3008
15
+ S 53.3398 92.6768 67.3924
16
+ S 53.3212 92.7198 67.4365
17
+ S 53.3282 92.8204 67.4712
18
+ S 53.2968 92.9058 67.4390
19
+ S 53.2770 93.0263 67.4214
20
+ S 53.2116 93.1584 67.3801
21
+ S 53.2186 93.2505 67.3239
22
+ S 53.2501 93.3943 67.2985
23
+ S 53.2233 93.5245 67.2431
24
+ S 53.2831 93.4793 67.1597
25
+ S 53.2915 93.4198 67.1215
26
+ S 53.3573 93.4613 67.1736
27
+ S 53.4141 93.5401 67.1447
28
+ S 53.4338 93.6125 67.0640
29
+ S 53.3685 93.6294 67.1110
30
+ S 53.3498 93.6751 67.1824
31
+ S 53.3146 93.7477 67.2692
32
+ S 53.2513 93.7702 67.2801
33
+ S 53.3115 93.8679 67.2710
34
+ S 53.3740 94.0240 67.2342
35
+ S 53.4082 94.0725 67.1468
36
+ S 53.4587 94.0732 67.0939
37
+ S 53.4572 94.0964 67.0686
38
+ S 53.3515 94.2377 67.0346
39
+ S 53.2679 94.3942 66.9762
40
+ S 53.2993 94.4874 66.8366
41
+ S 53.2365 94.6157 66.6210
42
+ S 53.0708 94.7511 66.2773
43
+ S 52.9481 94.8153 65.8330
44
+ S 52.8019 94.8134 65.4530
45
+ S 52.6021 94.8441 65.2051
46
+ S 52.5268 94.8395 64.9508
47
+ S 52.5839 94.8536 64.7603
48
+ S 52.6202 94.8679 64.6770
49
+ S 52.6642 94.8763 64.6988
50
+ S 52.6228 94.8545 64.6113
51
+ S 52.5705 94.8786 64.5169
52
+ S 52.5155 95.0090 64.5747
53
+ S 52.5325 95.0857 64.5459
54
+ S 52.5747 95.0631 64.4227
55
+ S 52.6368 95.0905 64.3259
56
+ S 52.6495 95.2706 64.2163
57
+ S 52.6205 95.4794 64.0397
58
+ S 52.5713 95.6282 63.8428
59
+ S 52.4872 95.6546 63.7308
60
+ S 52.4356 95.6077 63.7098
61
+ S 52.4282 95.5108 63.6515
62
+ S 52.4659 95.5688 63.5650
63
+ S 52.5055 95.7551 63.5196
64
+ S 52.4807 95.9777 63.5135
65
+ S 52.3411 96.0517 63.4756
66
+ S 52.2022 96.1211 63.4146
67
+ S 52.1614 96.1707 63.3823
68
+ S 52.1656 96.1518 63.3213
69
+ S 52.1091 96.1438 63.3277
70
+ S 52.0518 96.1960 63.3978
71
+ S 52.0253 96.1902 63.4289
72
+ S 51.9563 96.2340 63.4915
73
+ S 51.7973 96.3342 63.4949
74
+ S 51.6878 96.3983 63.5023
75
+ S 51.5642 96.4953 63.4904
76
+ S 51.4450 96.5209 63.4593
77
+ S 51.3259 96.3964 63.4583
78
+ S 51.2706 96.2040 63.4088
79
+ S 51.2103 96.0852 63.4623
80
+ S 51.1039 96.0335 63.5140
81
+ S 51.0803 96.0212 63.4892
82
+ S 51.0605 96.0286 63.4702
83
+ S 50.9845 95.9942 63.4339
84
+ S 50.8273 95.9329 63.4235
85
+ S 50.7587 95.9158 63.4197
86
+ S 50.7430 95.8906 63.4056
87
+ S 50.6918 95.8774 63.3771
88
+ S 50.6197 95.9187 63.3229
89
+ S 50.4731 96.0269 63.3128
90
+ S 50.2054 96.1565 63.3276
91
+ S 50.0615 96.3107 63.3199
92
+ S 49.8847 96.4754 63.3000
93
+ S 49.7508 96.5163 63.1543
94
+ S 49.6929 96.4677 63.0360
95
+ S 49.5599 96.4228 63.0868
96
+ S 49.4522 96.5193 63.1312
97
+ S 49.4034 96.5719 63.0816
98
+ S 49.4116 96.4945 63.0095
99
+ S 49.4985 96.4505 62.9243
5eqy_ligand_70_209_dock2/MCpath41.xyz ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 153
2
+ 153
3
+ S 53.1566 92.5763 67.1684
4
+ S 53.2227 92.6212 67.2029
5
+ S 53.2700 92.6039 67.1923
6
+ S 53.2893 92.5902 67.1154
7
+ S 53.2881 92.5916 67.1214
8
+ S 53.2359 92.6124 67.1463
9
+ S 53.1858 92.6365 67.1229
10
+ S 53.2337 92.6295 67.1534
11
+ S 53.2804 92.6457 67.2566
12
+ S 53.3558 92.6166 67.3544
13
+ S 53.4918 92.5316 67.4387
14
+ S 53.6675 92.4763 67.5321
15
+ S 53.7412 92.4408 67.4935
16
+ S 53.7227 92.3487 67.3834
17
+ S 53.7164 92.3091 67.3044
18
+ S 53.6574 92.3495 67.3646
19
+ S 53.5712 92.3615 67.4090
20
+ S 53.4346 92.2927 67.4241
21
+ S 53.3342 92.2959 67.4513
22
+ S 53.3535 92.3419 67.5646
23
+ S 53.3291 92.3872 67.6177
24
+ S 53.3130 92.3768 67.5027
25
+ S 53.3759 92.3898 67.3337
26
+ S 53.4367 92.4575 67.2100
27
+ S 53.5723 92.5479 67.2680
28
+ S 53.6591 92.5766 67.4187
29
+ S 53.6369 92.6522 67.4905
30
+ S 53.6468 92.6595 67.5504
31
+ S 53.6715 92.6458 67.5692
32
+ S 53.6476 92.5872 67.4842
33
+ S 53.6468 92.5236 67.4506
34
+ S 53.6135 92.4517 67.4377
35
+ S 53.5120 92.4187 67.4320
36
+ S 53.5127 92.3790 67.4259
37
+ S 53.4562 92.2968 67.5281
38
+ S 53.3339 92.2999 67.6341
39
+ S 53.2714 92.3471 67.6723
40
+ S 53.2709 92.3604 67.6479
41
+ S 53.2490 92.2927 67.6107
42
+ S 53.2560 92.2110 67.5751
43
+ S 53.3316 92.2050 67.5537
44
+ S 53.3159 92.2372 67.5187
45
+ S 53.3264 92.3011 67.6032
46
+ S 53.3468 92.2930 67.7071
47
+ S 53.3423 92.2740 67.7532
48
+ S 53.3884 92.2973 67.7237
49
+ S 53.3654 92.3764 67.6479
50
+ S 53.3843 92.4031 67.5956
51
+ S 53.4385 92.3848 67.5587
52
+ S 53.5931 92.4196 67.6098
53
+ S 53.6551 92.4898 67.6161
54
+ S 53.5650 92.4441 67.5861
55
+ S 53.4674 92.4172 67.5891
56
+ S 53.3650 92.4694 67.6012
57
+ S 53.3924 92.5314 67.6016
58
+ S 53.4382 92.5272 67.5677
59
+ S 53.4652 92.5231 67.5664
60
+ S 53.4848 92.6206 67.4797
61
+ S 53.6381 92.7199 67.3185
62
+ S 53.7072 93.0416 67.2599
63
+ S 53.7309 93.5556 67.2086
64
+ S 53.7196 94.0464 67.0150
65
+ S 53.6845 94.2493 66.9053
66
+ S 53.5517 94.2714 66.7837
67
+ S 53.4980 94.2896 66.5737
68
+ S 53.4609 94.3300 66.3573
69
+ S 53.3831 94.3494 66.2446
70
+ S 53.3043 94.4631 66.1676
71
+ S 53.2343 94.5509 66.0426
72
+ S 53.1671 94.6869 65.9278
73
+ S 53.0732 94.7376 65.8336
74
+ S 53.0028 94.6831 65.8187
75
+ S 52.9700 94.6565 65.8405
76
+ S 52.8794 94.5950 65.8232
77
+ S 52.7662 94.4747 65.7081
78
+ S 52.6301 94.4529 65.6183
79
+ S 52.4369 94.5125 65.5218
80
+ S 52.2139 94.6359 65.3785
81
+ S 52.1110 94.6593 65.2121
82
+ S 52.0708 94.6035 64.9687
83
+ S 52.0316 94.5264 64.7480
84
+ S 51.9866 94.4033 64.5679
85
+ S 51.9299 94.2651 64.4422
86
+ S 51.9135 94.1919 64.3699
87
+ S 51.9657 94.2400 64.3255
88
+ S 51.9897 94.3378 64.3006
89
+ S 51.8666 94.3916 64.2252
90
+ S 51.6767 94.4374 64.1606
91
+ S 51.4520 94.5112 64.1327
92
+ S 51.3585 94.6485 64.0661
93
+ S 51.2978 94.8675 63.9769
94
+ S 51.3100 95.1140 63.8845
95
+ S 51.3580 95.3679 63.8382
96
+ S 51.3772 95.6262 63.8878
97
+ S 51.3712 95.8918 63.9331
98
+ S 51.4345 96.0695 63.9591
99
+ S 51.4905 96.1403 64.1056
100
+ S 51.5094 96.1954 64.2164
101
+ S 51.5321 96.3160 64.3784
102
+ S 51.5328 96.4301 64.5153
103
+ S 51.5893 96.5000 64.6120
104
+ S 51.6471 96.5114 64.7107
105
+ S 51.6663 96.4726 64.7619
106
+ S 51.7755 96.4385 64.7472
107
+ S 51.8973 96.4007 64.7523
108
+ S 51.9897 96.3849 64.7958
109
+ S 52.0221 96.4619 64.7762
110
+ S 52.0704 96.5178 64.7364
111
+ S 52.2038 96.5691 64.6989
112
+ S 52.2728 96.6498 64.5978
113
+ S 52.3335 96.7094 64.4374
114
+ S 52.2645 96.8458 64.3586
115
+ S 52.2284 96.8646 64.2276
116
+ S 52.2684 96.8784 64.1639
117
+ S 52.2878 96.8725 64.2843
118
+ S 52.3822 96.8513 64.3808
119
+ S 52.4536 96.8024 64.4258
120
+ S 52.5322 96.8252 64.3705
121
+ S 52.5342 96.8120 64.2860
122
+ S 52.6368 96.8650 64.1786
123
+ S 52.7690 97.0043 64.1189
124
+ S 52.8500 97.2089 64.0770
125
+ S 52.8457 97.4945 64.0482
126
+ S 52.8022 97.8277 63.8706
127
+ S 52.7836 98.0304 63.6135
128
+ S 52.8211 98.1719 63.3645
129
+ S 52.7656 98.2380 63.2112
130
+ S 52.7414 98.2681 63.1362
131
+ S 52.6974 98.2993 63.0303
132
+ S 52.7086 98.3700 62.9260
133
+ S 52.7354 98.4337 62.8725
134
+ S 52.5593 98.3952 62.7451
135
+ S 52.4124 98.3519 62.5763
136
+ S 52.3210 98.3698 62.3476
137
+ S 52.2789 98.3694 62.1304
138
+ S 52.2142 98.4241 62.0353
139
+ S 52.0718 98.5480 62.0151
140
+ S 51.7699 98.6737 61.9973
141
+ S 51.5472 98.7510 61.9556
142
+ S 51.4425 98.7639 61.9384
143
+ S 51.4217 98.7704 61.8722
144
+ S 51.4453 98.7923 61.8533
145
+ S 51.4956 98.8469 61.9384
146
+ S 51.5078 98.8579 61.9574
147
+ S 51.4921 98.8041 61.9512
148
+ S 51.4850 98.7170 61.9070
149
+ S 51.5129 98.6384 61.7961
150
+ S 51.5500 98.6352 61.7136
151
+ S 51.4965 98.5592 61.5956
152
+ S 51.3934 98.4828 61.4461
153
+ S 51.2757 98.4675 61.3069
154
+ S 51.1815 98.4036 61.1582
155
+ S 51.0780 98.2892 61.0941
5eqy_ligand_70_209_dock2/MCpath42.xyz ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 140
2
+ 140
3
+ S 53.0783 92.6135 67.2086
4
+ S 53.1331 92.6219 67.1689
5
+ S 53.1846 92.6009 67.1673
6
+ S 53.2655 92.5465 67.2503
7
+ S 53.3438 92.5007 67.3546
8
+ S 53.3741 92.5142 67.4073
9
+ S 53.4000 92.5465 67.4525
10
+ S 53.3969 92.5371 67.4960
11
+ S 53.4077 92.5296 67.5568
12
+ S 53.4383 92.4843 67.5450
13
+ S 53.4476 92.4582 67.4390
14
+ S 53.3997 92.4552 67.3470
15
+ S 53.3100 92.4662 67.2957
16
+ S 53.2255 92.4896 67.3556
17
+ S 53.2148 92.5423 67.4666
18
+ S 53.2673 92.6187 67.4238
19
+ S 53.3425 92.6511 67.2405
20
+ S 53.4591 92.6194 67.1329
21
+ S 53.5735 92.5371 67.1394
22
+ S 53.7118 92.4725 67.2304
23
+ S 53.8596 92.4109 67.3245
24
+ S 53.9427 92.3754 67.3525
25
+ S 53.8969 92.3410 67.3407
26
+ S 53.7811 92.3671 67.2469
27
+ S 53.6659 92.4672 67.2012
28
+ S 53.5097 92.5876 67.1699
29
+ S 53.3538 92.6690 67.2226
30
+ S 53.3088 92.8510 67.2821
31
+ S 53.2663 93.1552 67.2663
32
+ S 53.3358 93.4378 67.1421
33
+ S 53.4535 93.6745 66.9721
34
+ S 53.4456 93.8830 66.8879
35
+ S 53.2720 93.9133 66.7275
36
+ S 53.1788 93.9603 66.6076
37
+ S 53.2169 93.9316 66.5700
38
+ S 53.2620 93.9993 66.5188
39
+ S 53.3198 94.0436 66.3988
40
+ S 53.2923 94.0346 66.3314
41
+ S 53.2520 94.0606 66.3754
42
+ S 53.1912 94.0803 66.3346
43
+ S 53.1652 94.1858 66.3345
44
+ S 53.2082 94.3248 66.3347
45
+ S 53.3147 94.4289 66.2380
46
+ S 53.4061 94.5726 66.0997
47
+ S 53.4545 94.7617 65.9932
48
+ S 53.5056 94.9387 66.0384
49
+ S 53.5270 95.0929 66.0868
50
+ S 53.4653 95.1999 66.0773
51
+ S 53.3890 95.2246 66.1031
52
+ S 53.3428 95.2023 66.1722
53
+ S 53.3432 95.1636 66.2296
54
+ S 53.4268 95.1210 66.2582
55
+ S 53.4554 95.1013 66.3442
56
+ S 53.3823 95.0562 66.4225
57
+ S 53.3327 95.0577 66.4802
58
+ S 53.3028 95.0761 66.4781
59
+ S 53.3508 95.1344 66.4524
60
+ S 53.2812 95.1623 66.3965
61
+ S 53.2407 95.2415 66.3622
62
+ S 53.2879 95.4142 66.2794
63
+ S 53.4226 95.5085 66.1397
64
+ S 53.4612 95.4915 66.0599
65
+ S 53.5025 95.5234 65.9547
66
+ S 53.5314 95.5283 65.7637
67
+ S 53.5526 95.4895 65.5092
68
+ S 53.5861 95.5159 65.3051
69
+ S 53.5682 95.5141 65.0860
70
+ S 53.5255 95.4827 64.8329
71
+ S 53.4482 95.4443 64.5912
72
+ S 53.3618 95.5070 64.4798
73
+ S 53.3730 95.5779 64.3619
74
+ S 53.4116 95.6141 64.2339
75
+ S 53.4385 95.6829 64.1023
76
+ S 53.4967 95.7184 64.0053
77
+ S 53.4592 95.7705 63.9874
78
+ S 53.3169 95.8327 64.0047
79
+ S 53.2310 95.9878 64.0036
80
+ S 53.1754 96.1828 64.0480
81
+ S 53.1744 96.5130 64.0793
82
+ S 53.2312 96.8514 64.0370
83
+ S 53.2823 97.0432 63.8935
84
+ S 53.2594 97.2119 63.6761
85
+ S 53.2123 97.2368 63.4759
86
+ S 53.0623 97.2796 63.3246
87
+ S 52.8884 97.3557 63.1943
88
+ S 52.7290 97.4684 63.0885
89
+ S 52.5704 97.5052 63.0291
90
+ S 52.3547 97.5060 63.0280
91
+ S 52.1755 97.6197 63.0303
92
+ S 52.1083 97.7129 63.0162
93
+ S 52.1459 97.8055 62.9775
94
+ S 52.2552 97.8363 62.9435
95
+ S 52.3661 97.7794 62.8787
96
+ S 52.5650 97.7999 62.8791
97
+ S 52.9006 97.9084 62.8480
98
+ S 53.1626 98.0515 62.7853
99
+ S 53.2285 98.2623 62.6407
100
+ S 53.2783 98.5221 62.4372
101
+ S 53.2668 98.5995 62.1618
102
+ S 53.3062 98.7246 61.9760
103
+ S 53.2865 98.8825 61.9388
104
+ S 53.2073 99.0132 62.0219
105
+ S 53.2574 99.0944 62.1360
106
+ S 53.3208 99.1339 62.3072
107
+ S 53.2852 99.1587 62.4674
108
+ S 53.1731 99.1922 62.5013
109
+ S 53.1175 99.2246 62.5314
110
+ S 53.1040 99.2541 62.6250
111
+ S 53.1988 99.2471 62.6900
112
+ S 53.2903 99.2261 62.7405
113
+ S 53.3566 99.2361 62.8620
114
+ S 53.3757 99.2716 62.9842
115
+ S 53.4141 99.2389 62.9707
116
+ S 53.4317 99.1200 62.8642
117
+ S 53.4791 99.0120 62.7706
118
+ S 53.5209 98.9927 62.6812
119
+ S 53.5041 99.0501 62.7117
120
+ S 53.5918 99.1619 62.7865
121
+ S 53.7172 99.3477 62.8027
122
+ S 53.8450 99.4776 62.7426
123
+ S 53.9075 99.5823 62.6055
124
+ S 53.8871 99.7302 62.4516
125
+ S 53.9025 99.9164 62.3418
126
+ S 53.8980 100.0822 62.1479
127
+ S 53.7549 100.2520 61.9556
128
+ S 53.5990 100.4920 61.7837
129
+ S 53.4792 100.6871 61.6244
130
+ S 53.4163 100.7545 61.4038
131
+ S 53.4694 100.7958 61.2128
132
+ S 53.5053 100.8861 61.0676
133
+ S 53.5300 100.9525 60.9417
134
+ S 53.4714 100.9706 60.8644
135
+ S 53.5453 100.9935 60.8191
136
+ S 53.6749 101.0075 60.7881
137
+ S 53.7130 101.0649 60.7613
138
+ S 53.7188 101.2129 60.7128
139
+ S 53.7976 101.3421 60.5899
140
+ S 53.9149 101.4470 60.4958
141
+ S 53.8887 101.5772 60.3453
142
+ S 53.7667 101.7391 60.1529
5eqy_ligand_70_209_dock2/MCpath43.xyz ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 142
2
+ 142
3
+ S 52.9828 92.3130 67.4410
4
+ S 52.9896 92.4017 67.3870
5
+ S 52.9723 92.4989 67.3576
6
+ S 52.9889 92.5722 67.3868
7
+ S 52.9690 92.6153 67.4184
8
+ S 52.9184 92.6144 67.4289
9
+ S 52.8308 92.5818 67.4190
10
+ S 52.7264 92.4887 67.4093
11
+ S 52.6846 92.3406 67.3954
12
+ S 52.6992 92.3076 67.4055
13
+ S 52.6914 92.3863 67.5248
14
+ S 52.7169 92.4733 67.5891
15
+ S 52.7691 92.4765 67.7018
16
+ S 52.7214 92.4803 67.7767
17
+ S 52.6845 92.5144 67.7348
18
+ S 52.6527 92.5715 67.7198
19
+ S 52.5978 92.5862 67.7835
20
+ S 52.5503 92.5688 67.7868
21
+ S 52.4626 92.5930 67.7505
22
+ S 52.3278 92.6059 67.7034
23
+ S 52.2556 92.5957 67.6269
24
+ S 52.2732 92.6358 67.5066
25
+ S 52.2463 92.6344 67.3950
26
+ S 52.2066 92.6422 67.2948
27
+ S 52.1068 92.6417 67.1877
28
+ S 51.9363 92.7929 67.1358
29
+ S 51.6393 93.0597 67.1826
30
+ S 51.3480 93.3289 67.2436
31
+ S 51.1539 93.4671 67.2557
32
+ S 51.0384 93.5503 67.1452
33
+ S 51.0164 93.5873 67.0269
34
+ S 50.9902 93.5857 67.0174
35
+ S 50.9390 93.5477 67.0589
36
+ S 50.8864 93.4949 67.1634
37
+ S 50.8324 93.3856 67.2082
38
+ S 50.8175 93.2189 67.3183
39
+ S 50.8470 93.0927 67.5312
40
+ S 50.9355 92.9420 67.6382
41
+ S 51.0482 92.8663 67.7290
42
+ S 51.1904 92.8437 67.7908
43
+ S 51.2370 92.9557 67.7987
44
+ S 51.1853 93.1252 67.7522
45
+ S 51.2172 93.3299 67.6913
46
+ S 51.3409 93.5476 67.5992
47
+ S 51.4634 93.7417 67.4869
48
+ S 51.5325 93.9701 67.3329
49
+ S 51.5390 94.2296 67.2738
50
+ S 51.5672 94.4749 67.1636
51
+ S 51.5951 94.7361 67.0548
52
+ S 51.6283 94.8142 66.9515
53
+ S 51.6702 94.7918 66.9007
54
+ S 51.5133 94.7403 66.8913
55
+ S 51.3305 94.6515 66.8747
56
+ S 51.3165 94.6184 66.7771
57
+ S 51.4016 94.5806 66.5756
58
+ S 51.4192 94.6080 66.3177
59
+ S 51.4271 94.6736 66.0940
60
+ S 51.3803 94.8193 65.9028
61
+ S 51.3275 94.9546 65.7330
62
+ S 51.3108 94.9888 65.5092
63
+ S 51.4225 94.8918 65.3409
64
+ S 51.5836 94.7926 65.2269
65
+ S 51.6617 94.7231 65.1458
66
+ S 51.6966 94.8138 65.1302
67
+ S 51.7762 94.9843 65.1595
68
+ S 51.7960 95.0800 65.1893
69
+ S 51.8602 95.1725 65.1630
70
+ S 51.9936 95.2691 65.0331
71
+ S 52.0856 95.3449 64.9215
72
+ S 52.1301 95.3528 64.8242
73
+ S 52.1834 95.3310 64.7506
74
+ S 52.2331 95.2897 64.6866
75
+ S 52.1550 95.2889 64.6690
76
+ S 52.0441 95.3414 64.6402
77
+ S 51.9008 95.4165 64.5383
78
+ S 51.7550 95.5263 64.3864
79
+ S 51.5767 95.6529 64.1919
80
+ S 51.3743 95.7608 64.0741
81
+ S 51.2337 95.9044 64.0100
82
+ S 51.2555 96.0996 63.9995
83
+ S 51.3396 96.2730 64.0234
84
+ S 51.4491 96.4202 63.9499
85
+ S 51.4952 96.5846 63.8709
86
+ S 51.5523 96.7090 63.9241
87
+ S 51.6680 96.6854 63.9294
88
+ S 51.6815 96.6865 63.8979
89
+ S 51.7062 96.8089 63.8624
90
+ S 51.6967 96.8913 63.8092
91
+ S 51.6532 96.8243 63.7421
92
+ S 51.5785 96.9018 63.7372
93
+ S 51.5194 96.9933 63.7090
94
+ S 51.4429 97.0846 63.6133
95
+ S 51.4432 97.2152 63.5334
96
+ S 51.4661 97.3426 63.4230
97
+ S 51.4492 97.3897 63.2997
98
+ S 51.3940 97.4381 63.3516
99
+ S 51.3515 97.4915 63.3875
100
+ S 51.3233 97.5058 63.3550
101
+ S 51.2243 97.5001 63.2515
102
+ S 51.1123 97.4525 63.1122
103
+ S 51.1097 97.4610 62.9774
104
+ S 51.1657 97.5077 62.9225
105
+ S 51.2483 97.5218 62.8400
106
+ S 51.4338 97.4589 62.6385
107
+ S 51.7027 97.4098 62.4631
108
+ S 51.9272 97.4143 62.2469
109
+ S 51.9983 97.3954 62.0442
110
+ S 52.0615 97.4030 61.9030
111
+ S 52.1445 97.3309 61.7856
112
+ S 52.2664 97.2037 61.7361
113
+ S 52.3202 97.1401 61.7617
114
+ S 52.3153 97.0908 61.7372
115
+ S 52.3510 97.1080 61.6871
116
+ S 52.3700 97.1300 61.7022
117
+ S 52.3018 97.1727 61.7462
118
+ S 52.2232 97.1759 61.7440
119
+ S 52.1039 97.2530 61.6920
120
+ S 52.0479 97.3146 61.5936
121
+ S 52.0000 97.4799 61.4972
122
+ S 51.8449 97.6480 61.3485
123
+ S 51.7217 97.7551 61.1816
124
+ S 51.7649 97.8639 61.0978
125
+ S 51.8297 97.9453 61.0077
126
+ S 51.8619 98.0230 60.9147
127
+ S 51.9205 98.0975 60.7763
128
+ S 52.0275 98.1826 60.6150
129
+ S 52.0871 98.3542 60.4871
130
+ S 52.1523 98.5176 60.4071
131
+ S 52.1830 98.6326 60.2532
132
+ S 52.1855 98.7401 60.1631
133
+ S 52.1307 98.8073 60.1865
134
+ S 52.0245 98.8773 60.2737
135
+ S 51.8472 98.8640 60.3051
136
+ S 51.8650 98.8962 60.3307
137
+ S 51.9515 99.0170 60.3634
138
+ S 51.9525 99.1790 60.4758
139
+ S 51.8533 99.1923 60.5394
140
+ S 51.7877 99.1955 60.5708
141
+ S 51.7885 99.2892 60.5620
142
+ S 51.7653 99.4048 60.5319
143
+ S 51.7090 99.5258 60.4370
144
+ S 51.6268 99.6366 60.3875
5eqy_ligand_70_209_dock2/MCpath44.xyz ADDED
@@ -0,0 +1,108 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 106
2
+ 106
3
+ S 53.4569 92.5763 67.3656
4
+ S 53.4257 92.5709 67.3654
5
+ S 53.4331 92.5950 67.3874
6
+ S 53.4865 92.6126 67.4751
7
+ S 53.5846 92.5495 67.5404
8
+ S 53.6513 92.4796 67.5696
9
+ S 53.6083 92.4123 67.5633
10
+ S 53.4478 92.3379 67.4697
11
+ S 53.3123 92.3062 67.4493
12
+ S 53.2120 92.3246 67.5205
13
+ S 53.0808 92.3597 67.6759
14
+ S 52.8451 92.3945 67.7324
15
+ S 52.6048 92.3318 67.6293
16
+ S 52.3640 92.2117 67.5451
17
+ S 52.1916 92.0373 67.5769
18
+ S 52.1286 91.9710 67.7311
19
+ S 52.1334 91.9809 67.8169
20
+ S 52.1046 92.0007 67.8304
21
+ S 52.0831 92.0099 67.7399
22
+ S 52.1310 92.1142 67.6881
23
+ S 52.2678 92.2857 67.7160
24
+ S 52.3308 92.3830 67.6769
25
+ S 52.3071 92.3414 67.6687
26
+ S 52.2583 92.2946 67.7658
27
+ S 52.2053 92.3224 67.7980
28
+ S 52.1264 92.2979 67.7813
29
+ S 52.1528 92.3440 67.7311
30
+ S 52.1473 92.4667 67.6473
31
+ S 52.1804 92.6011 67.6294
32
+ S 52.1729 92.7049 67.5440
33
+ S 52.1116 92.8400 67.4474
34
+ S 52.0330 93.1171 67.4848
35
+ S 52.0253 93.4478 67.5341
36
+ S 51.9969 93.6496 67.5593
37
+ S 51.9092 93.7282 67.5229
38
+ S 51.8526 93.6454 67.4136
39
+ S 51.7867 93.5588 67.3664
40
+ S 51.6587 93.5094 67.3732
41
+ S 51.5237 93.5305 67.4121
42
+ S 51.3053 93.5763 67.4554
43
+ S 51.2383 93.6754 67.5103
44
+ S 51.2175 93.7157 67.4784
45
+ S 51.2144 93.7012 67.4633
46
+ S 51.2616 93.7915 67.4013
47
+ S 51.3817 93.9217 67.2818
48
+ S 51.4398 94.0799 67.1917
49
+ S 51.5279 94.2332 67.1231
50
+ S 51.6289 94.4402 67.0063
51
+ S 51.6652 94.6791 66.8689
52
+ S 51.7755 94.8743 66.7024
53
+ S 51.8789 94.9753 66.5506
54
+ S 51.9851 94.9653 66.3654
55
+ S 52.1077 95.0098 66.2075
56
+ S 52.2358 95.0746 66.1029
57
+ S 52.3574 95.1099 66.0200
58
+ S 52.4960 95.1732 65.9909
59
+ S 52.6149 95.3146 66.0568
60
+ S 52.6484 95.3902 66.0348
61
+ S 52.6513 95.4037 65.8632
62
+ S 52.6741 95.3915 65.5986
63
+ S 52.6000 95.4081 65.3468
64
+ S 52.4526 95.4753 65.1483
65
+ S 52.3738 95.6131 64.9910
66
+ S 52.3386 95.6809 64.7891
67
+ S 52.3300 95.7317 64.6285
68
+ S 52.3474 95.7591 64.5634
69
+ S 52.3338 95.7725 64.6259
70
+ S 52.2932 95.8471 64.6660
71
+ S 52.3469 95.8785 64.6522
72
+ S 52.3982 95.9175 64.5780
73
+ S 52.4024 96.0034 64.4558
74
+ S 52.3614 96.0889 64.3855
75
+ S 52.3018 96.2521 64.3760
76
+ S 52.2762 96.4015 64.3249
77
+ S 52.2813 96.4828 64.2337
78
+ S 52.2943 96.5682 64.2131
79
+ S 52.3436 96.6968 64.2141
80
+ S 52.3676 96.7757 64.2103
81
+ S 52.2734 96.8697 64.2278
82
+ S 52.2681 96.9339 64.1860
83
+ S 52.2885 96.9667 64.2103
84
+ S 52.2768 97.0345 64.3192
85
+ S 52.3324 97.0294 64.3678
86
+ S 52.3809 97.0514 64.3967
87
+ S 52.3547 96.9584 64.4215
88
+ S 52.3096 96.8384 64.4646
89
+ S 52.3365 96.7557 64.4611
90
+ S 52.3013 96.6913 64.4003
91
+ S 52.2860 96.7230 64.2434
92
+ S 52.3219 96.8735 64.0796
93
+ S 52.3264 97.0759 63.9885
94
+ S 52.2802 97.3657 63.8631
95
+ S 52.2771 97.4918 63.5359
96
+ S 52.2799 97.6245 63.1291
97
+ S 52.1953 97.7688 62.8498
98
+ S 52.0746 97.7736 62.7309
99
+ S 51.9329 97.7124 62.6889
100
+ S 51.8345 97.6435 62.7114
101
+ S 51.7046 97.6433 62.7249
102
+ S 51.5413 97.6559 62.7094
103
+ S 51.3844 97.5727 62.6561
104
+ S 51.2581 97.5185 62.5484
105
+ S 51.1810 97.5673 62.4342
106
+ S 51.1522 97.6416 62.2583
107
+ S 51.0837 97.7441 62.0828
108
+ S 51.0117 97.8755 61.9101
5eqy_ligand_70_209_dock2/MCpath45.xyz ADDED
@@ -0,0 +1,145 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 143
2
+ 143
3
+ S 52.8346 92.6048 67.1672
4
+ S 52.9140 92.5663 67.1327
5
+ S 53.0210 92.5623 67.2014
6
+ S 53.1239 92.5724 67.3124
7
+ S 53.1856 92.5950 67.4224
8
+ S 53.2348 92.5565 67.5812
9
+ S 53.2348 92.4789 67.6730
10
+ S 53.2373 92.3942 67.6581
11
+ S 53.3436 92.3387 67.5767
12
+ S 53.4512 92.3053 67.5465
13
+ S 53.5084 92.3561 67.5625
14
+ S 53.5370 92.4514 67.6158
15
+ S 53.5149 92.5210 67.6682
16
+ S 53.5502 92.5021 67.7291
17
+ S 53.5397 92.4330 67.7848
18
+ S 53.5129 92.3507 67.6960
19
+ S 53.5418 92.2876 67.5702
20
+ S 53.6214 92.2186 67.4328
21
+ S 53.6285 92.1866 67.3662
22
+ S 53.4971 92.2519 67.3572
23
+ S 53.4074 92.3914 67.3707
24
+ S 53.4108 92.5024 67.3555
25
+ S 53.4122 92.5977 67.3316
26
+ S 53.3864 92.6111 67.3010
27
+ S 53.3305 92.6108 67.3704
28
+ S 53.3142 92.6269 67.4807
29
+ S 53.2775 92.6315 67.5952
30
+ S 53.3581 92.5959 67.6778
31
+ S 53.5837 92.5262 67.7491
32
+ S 53.7555 92.4333 67.7046
33
+ S 53.8164 92.4039 67.6100
34
+ S 53.7822 92.3687 67.5845
35
+ S 53.7052 92.3906 67.5967
36
+ S 53.6552 92.4560 67.5081
37
+ S 53.7062 92.4940 67.4466
38
+ S 53.7606 92.5512 67.4976
39
+ S 53.8071 92.6555 67.6475
40
+ S 53.7532 92.6658 67.6920
41
+ S 53.6492 92.6433 67.6168
42
+ S 53.5931 92.6098 67.4975
43
+ S 53.6277 92.5304 67.4537
44
+ S 53.6537 92.4033 67.5007
45
+ S 53.6444 92.4018 67.4567
46
+ S 53.6173 92.4151 67.4356
47
+ S 53.6703 92.4429 67.4750
48
+ S 53.6763 92.4700 67.4516
49
+ S 53.7227 92.5673 67.3638
50
+ S 53.7188 92.6537 67.2308
51
+ S 53.5878 92.7534 67.0651
52
+ S 53.4490 93.0148 66.9324
53
+ S 53.3133 93.3199 66.6585
54
+ S 53.2076 93.6214 66.1808
55
+ S 53.1607 93.9886 65.7909
56
+ S 53.1133 94.2550 65.6173
57
+ S 53.1182 94.4369 65.4021
58
+ S 53.2039 94.6006 65.1872
59
+ S 53.3214 94.7101 64.9582
60
+ S 53.4178 94.8721 64.8570
61
+ S 53.3968 95.0496 64.8070
62
+ S 53.3743 95.2010 64.7905
63
+ S 53.3547 95.2704 64.8036
64
+ S 53.3692 95.2963 64.8061
65
+ S 53.3644 95.3468 64.7647
66
+ S 53.4154 95.3241 64.6465
67
+ S 53.4812 95.2800 64.5504
68
+ S 53.4987 95.2520 64.4978
69
+ S 53.4741 95.1677 64.4060
70
+ S 53.4198 95.0355 64.3300
71
+ S 53.3628 94.9388 64.2570
72
+ S 53.3491 94.9464 64.2234
73
+ S 53.3850 95.0017 64.1837
74
+ S 53.4181 95.1335 64.1459
75
+ S 53.5085 95.3429 64.1091
76
+ S 53.6425 95.4337 64.0380
77
+ S 53.7016 95.4392 63.8987
78
+ S 53.7150 95.3782 63.6670
79
+ S 53.8002 95.4616 63.4991
80
+ S 53.8011 95.5917 63.3538
81
+ S 53.7263 95.7394 63.1633
82
+ S 53.6213 95.8556 63.0066
83
+ S 53.5246 95.9049 62.7872
84
+ S 53.3893 95.9873 62.6294
85
+ S 53.3550 96.0540 62.5130
86
+ S 53.3819 96.1817 62.4693
87
+ S 53.4527 96.3761 62.3911
88
+ S 53.4644 96.5324 62.3560
89
+ S 53.4214 96.6487 62.3653
90
+ S 53.4018 96.7689 62.4206
91
+ S 53.3448 96.7760 62.4495
92
+ S 53.2485 96.6687 62.4240
93
+ S 53.2418 96.5914 62.3867
94
+ S 53.2790 96.5410 62.3453
95
+ S 53.3209 96.5491 62.3546
96
+ S 53.3071 96.5762 62.4088
97
+ S 53.3144 96.5412 62.4361
98
+ S 53.3772 96.4357 62.4227
99
+ S 53.5688 96.3955 62.4045
100
+ S 53.8548 96.3902 62.3976
101
+ S 54.0062 96.4155 62.4480
102
+ S 53.9870 96.4852 62.5339
103
+ S 53.8775 96.5434 62.5444
104
+ S 53.6663 96.6339 62.5791
105
+ S 53.5008 96.7689 62.6392
106
+ S 53.4501 96.9926 62.7079
107
+ S 53.4691 97.1907 62.6739
108
+ S 53.5087 97.4045 62.6195
109
+ S 53.5505 97.6678 62.5702
110
+ S 53.5629 97.9460 62.5051
111
+ S 53.5973 98.2001 62.3362
112
+ S 53.5730 98.3204 62.1124
113
+ S 53.4885 98.5629 61.9375
114
+ S 53.4054 98.8508 61.8317
115
+ S 53.3708 99.0227 61.8019
116
+ S 53.2960 99.2081 61.7940
117
+ S 53.3167 99.3780 61.8049
118
+ S 53.3337 99.5113 61.7928
119
+ S 53.3386 99.5826 61.7631
120
+ S 53.4022 99.6595 61.6317
121
+ S 53.4461 99.7526 61.4887
122
+ S 53.4365 99.8420 61.4354
123
+ S 53.3506 99.9476 61.5002
124
+ S 53.2478 99.9933 61.5293
125
+ S 53.1379 99.9145 61.5333
126
+ S 53.1234 99.7757 61.4880
127
+ S 53.1499 99.6833 61.3916
128
+ S 53.2023 99.6478 61.2514
129
+ S 53.2759 99.7172 61.1339
130
+ S 53.3162 99.7190 61.1008
131
+ S 53.3491 99.8097 61.1130
132
+ S 53.3922 99.9140 61.0629
133
+ S 53.4242 100.0401 60.9351
134
+ S 53.4612 100.1802 60.7118
135
+ S 53.3854 100.3816 60.5394
136
+ S 53.2762 100.5258 60.2915
137
+ S 53.1730 100.6428 60.0915
138
+ S 53.1550 100.6969 59.9452
139
+ S 53.2608 100.8139 59.8142
140
+ S 53.3271 100.9502 59.7084
141
+ S 53.3246 101.0128 59.6442
142
+ S 53.3591 101.1225 59.6447
143
+ S 53.4011 101.3193 59.6149
144
+ S 53.4681 101.5655 59.5229
145
+ S 53.5838 101.6950 59.3945
5eqy_ligand_70_209_dock2/MCpath46.xyz ADDED
@@ -0,0 +1,133 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 131
2
+ 131
3
+ S 53.2573 92.5537 67.2358
4
+ S 53.2937 92.5444 67.1342
5
+ S 53.3370 92.6233 67.1197
6
+ S 53.3410 92.6552 67.1756
7
+ S 53.3495 92.6054 67.2149
8
+ S 53.3942 92.5863 67.2563
9
+ S 53.3663 92.6138 67.2965
10
+ S 53.3485 92.7018 67.3770
11
+ S 53.3388 92.7956 67.4792
12
+ S 53.3556 92.8735 67.5140
13
+ S 53.3728 92.9346 67.4831
14
+ S 53.3662 93.0847 67.4212
15
+ S 53.2789 93.1443 67.3266
16
+ S 53.2763 93.1203 67.2472
17
+ S 53.3564 93.0865 67.1925
18
+ S 53.4454 93.1274 67.1471
19
+ S 53.5071 93.1972 67.2064
20
+ S 53.5118 93.3264 67.2743
21
+ S 53.4129 93.4045 67.2520
22
+ S 53.2878 93.3687 67.3203
23
+ S 53.2453 93.3578 67.4262
24
+ S 53.2810 93.3481 67.5099
25
+ S 53.2789 93.3179 67.5879
26
+ S 53.2660 93.2926 67.7190
27
+ S 53.3070 93.1993 67.6994
28
+ S 53.4085 93.1946 67.6011
29
+ S 53.4493 93.2650 67.6451
30
+ S 53.4753 93.3537 67.6553
31
+ S 53.4878 93.4107 67.5736
32
+ S 53.5065 93.4331 67.4869
33
+ S 53.5018 93.3973 67.4022
34
+ S 53.5618 93.3710 67.3428
35
+ S 53.6472 93.3916 67.2407
36
+ S 53.7208 93.3884 67.1123
37
+ S 53.7480 93.3313 67.0980
38
+ S 53.6881 93.3455 67.1220
39
+ S 53.5033 93.3896 67.1426
40
+ S 53.3031 93.4292 67.2390
41
+ S 53.1615 93.4053 67.3312
42
+ S 53.1190 93.4900 67.3454
43
+ S 53.1561 93.5257 67.3143
44
+ S 53.2697 93.5752 67.3677
45
+ S 53.4447 93.7216 67.4301
46
+ S 53.5102 93.9201 67.4484
47
+ S 53.5896 94.1981 67.3716
48
+ S 53.6149 94.4386 67.2541
49
+ S 53.6521 94.6862 67.0448
50
+ S 53.6123 94.7958 66.7771
51
+ S 53.5799 94.8397 66.5845
52
+ S 53.5564 94.8838 66.4363
53
+ S 53.4923 94.9168 66.2999
54
+ S 53.4743 94.9923 66.1152
55
+ S 53.3906 95.0480 65.8828
56
+ S 53.3137 95.1373 65.7680
57
+ S 53.3237 95.0981 65.7078
58
+ S 53.4384 95.0063 65.6942
59
+ S 53.5940 94.9717 65.7448
60
+ S 53.6756 94.9625 65.7029
61
+ S 53.6999 95.0019 65.6475
62
+ S 53.6096 95.0891 65.6040
63
+ S 53.5381 95.1906 65.4672
64
+ S 53.4931 95.3376 65.2240
65
+ S 53.4541 95.4560 64.9719
66
+ S 53.4754 95.6745 64.7287
67
+ S 53.3493 95.7559 64.5765
68
+ S 53.1614 95.6953 64.4729
69
+ S 53.0481 95.6327 64.4976
70
+ S 52.9276 95.6034 64.4135
71
+ S 52.7288 95.5727 64.2982
72
+ S 52.6288 95.6173 64.1729
73
+ S 52.5005 95.6310 64.0302
74
+ S 52.3844 95.5896 63.9372
75
+ S 52.3205 95.5058 63.9466
76
+ S 52.3310 95.4263 63.9293
77
+ S 52.3826 95.4077 63.8614
78
+ S 52.4681 95.3932 63.7971
79
+ S 52.4626 95.4163 63.7645
80
+ S 52.4566 95.4988 63.6554
81
+ S 52.4247 95.5588 63.5193
82
+ S 52.3310 95.5990 63.4815
83
+ S 52.2529 95.5875 63.4118
84
+ S 52.1732 95.5403 63.2851
85
+ S 52.1797 95.6117 63.2239
86
+ S 52.2307 95.7863 63.1875
87
+ S 52.2833 96.0077 63.1784
88
+ S 52.3780 96.2104 63.1646
89
+ S 52.4742 96.4352 63.0527
90
+ S 52.4863 96.5819 62.9175
91
+ S 52.4523 96.6463 62.7601
92
+ S 52.4493 96.6627 62.5505
93
+ S 52.5283 96.7814 62.4021
94
+ S 52.6232 96.9430 62.2754
95
+ S 52.6341 97.0235 62.1200
96
+ S 52.5695 97.0937 62.0547
97
+ S 52.4435 97.1575 62.0938
98
+ S 52.4219 97.2596 62.1517
99
+ S 52.3880 97.3039 62.1937
100
+ S 52.3387 97.3893 62.2252
101
+ S 52.3364 97.5294 62.1979
102
+ S 52.2763 97.6029 62.0815
103
+ S 52.2273 97.5096 62.0472
104
+ S 52.2710 97.4429 62.1551
105
+ S 52.3468 97.4366 62.2767
106
+ S 52.3989 97.4421 62.3639
107
+ S 52.4069 97.5261 62.4513
108
+ S 52.4258 97.6909 62.5566
109
+ S 52.5085 97.7826 62.6079
110
+ S 52.5344 97.8254 62.6338
111
+ S 52.5700 97.9313 62.6380
112
+ S 52.4797 97.9489 62.4696
113
+ S 52.3891 98.0358 62.3711
114
+ S 52.3220 98.1877 62.3536
115
+ S 52.3553 98.3231 62.2888
116
+ S 52.3415 98.4389 62.1774
117
+ S 52.3400 98.5616 62.0947
118
+ S 52.2946 98.6919 62.1143
119
+ S 52.2906 98.8119 62.2007
120
+ S 52.3633 98.8945 62.2253
121
+ S 52.4471 99.0632 62.2541
122
+ S 52.4732 99.2680 62.2517
123
+ S 52.3896 99.4064 62.1865
124
+ S 52.3029 99.5266 62.0859
125
+ S 52.2272 99.5980 61.9519
126
+ S 52.2003 99.6955 61.7183
127
+ S 52.2451 99.7476 61.4890
128
+ S 52.2656 99.7663 61.2999
129
+ S 52.2743 99.8453 61.1228
130
+ S 52.2121 99.9472 60.9985
131
+ S 52.1391 100.0385 60.9284
132
+ S 52.0847 100.1087 60.8818
133
+ S 52.0566 100.2106 60.8871
5eqy_ligand_70_209_dock2/MCpath47.xyz ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 133
2
+ 133
3
+ S 52.6542 92.6664 67.6689
4
+ S 52.5786 92.6602 67.7539
5
+ S 52.4994 92.6403 67.8548
6
+ S 52.4221 92.5698 67.9380
7
+ S 52.2926 92.4883 68.0195
8
+ S 52.1936 92.4362 68.0909
9
+ S 52.1089 92.4601 68.1753
10
+ S 52.0650 92.5325 68.2003
11
+ S 52.1529 92.6613 68.1783
12
+ S 52.2771 92.7533 68.1641
13
+ S 52.3233 92.8227 68.1526
14
+ S 52.2986 92.8910 68.0630
15
+ S 52.2324 92.9812 67.9896
16
+ S 52.1248 93.0701 67.9583
17
+ S 52.0673 93.2008 67.9544
18
+ S 52.0714 93.3605 67.9981
19
+ S 52.1240 93.4451 68.0271
20
+ S 52.2149 93.4393 68.0384
21
+ S 52.2885 93.2832 67.9581
22
+ S 52.4867 93.2567 67.9739
23
+ S 52.6706 93.3276 67.9711
24
+ S 52.8298 93.3439 67.8537
25
+ S 53.0042 93.3505 67.6460
26
+ S 53.1166 93.4196 67.4327
27
+ S 53.3092 93.5573 67.2343
28
+ S 53.5052 93.6707 67.0303
29
+ S 53.6289 93.7300 66.9816
30
+ S 53.6141 93.7645 67.0383
31
+ S 53.6397 93.8041 66.9641
32
+ S 53.7131 93.8300 66.8237
33
+ S 53.7271 93.7576 66.6830
34
+ S 53.6502 93.7621 66.5165
35
+ S 53.5544 93.8126 66.3092
36
+ S 53.4576 93.9377 66.2195
37
+ S 53.4050 94.1856 66.2633
38
+ S 53.3710 94.3928 66.1814
39
+ S 53.3959 94.5347 65.9912
40
+ S 53.4583 94.6892 65.7764
41
+ S 53.3616 94.7601 65.6276
42
+ S 53.3194 94.9357 65.5756
43
+ S 53.2432 95.0103 65.4871
44
+ S 53.1601 94.9186 65.3984
45
+ S 53.0027 94.8740 65.4202
46
+ S 52.8514 94.9171 65.4915
47
+ S 52.7562 94.9023 65.5391
48
+ S 52.6760 94.8850 65.5589
49
+ S 52.5436 94.9155 65.5662
50
+ S 52.4523 94.9877 65.5242
51
+ S 52.4599 95.0499 65.5053
52
+ S 52.5066 95.1096 65.4448
53
+ S 52.5417 95.1012 65.2569
54
+ S 52.5464 95.0908 65.0587
55
+ S 52.4447 95.1925 64.9672
56
+ S 52.3279 95.2769 64.7987
57
+ S 52.2254 95.3455 64.5872
58
+ S 52.2116 95.4594 64.3574
59
+ S 52.2809 95.6813 64.1085
60
+ S 52.3483 95.9058 63.8980
61
+ S 52.3912 96.0223 63.8450
62
+ S 52.4905 96.1470 63.9175
63
+ S 52.5971 96.1985 63.9227
64
+ S 52.7003 96.2171 63.8738
65
+ S 52.7715 96.2484 63.8049
66
+ S 52.7995 96.3105 63.7317
67
+ S 52.7475 96.4559 63.7697
68
+ S 52.7066 96.6246 63.7887
69
+ S 52.6749 96.7303 63.6949
70
+ S 52.5958 96.9509 63.6049
71
+ S 52.5359 97.1867 63.5273
72
+ S 52.4665 97.3510 63.4573
73
+ S 52.3516 97.5309 63.4149
74
+ S 52.2640 97.7689 63.5667
75
+ S 52.1889 97.8822 63.7132
76
+ S 52.1313 97.9329 63.8369
77
+ S 52.1554 97.9637 63.8778
78
+ S 52.1806 97.9540 63.9061
79
+ S 52.1596 97.9695 63.8847
80
+ S 52.1792 98.0578 63.9214
81
+ S 52.2751 98.0831 63.9258
82
+ S 52.2982 98.0612 63.9926
83
+ S 52.3868 98.0532 64.1740
84
+ S 52.5298 98.0028 64.3839
85
+ S 52.7199 97.8613 64.5521
86
+ S 52.9103 97.8062 64.7715
87
+ S 52.9409 97.8048 64.9787
88
+ S 52.9568 97.8351 65.0583
89
+ S 52.8590 97.9288 65.0894
90
+ S 52.7940 97.9896 65.0953
91
+ S 52.6904 98.0033 65.0750
92
+ S 52.5642 98.0853 65.1033
93
+ S 52.4872 98.1876 65.1353
94
+ S 52.4243 98.2452 65.1115
95
+ S 52.2805 98.2163 65.0561
96
+ S 52.2745 98.1288 65.0146
97
+ S 52.4768 98.0854 65.0701
98
+ S 52.7093 98.0614 65.1582
99
+ S 52.8695 98.0096 65.2868
100
+ S 52.9133 98.0568 65.4117
101
+ S 52.7762 98.0277 65.4262
102
+ S 52.6542 97.9998 65.4585
103
+ S 52.5500 97.9761 65.5260
104
+ S 52.5412 97.9931 65.5051
105
+ S 52.5222 98.0967 65.4213
106
+ S 52.5405 98.1688 65.3605
107
+ S 52.6879 98.2458 65.4224
108
+ S 52.7317 98.2975 65.3945
109
+ S 52.7842 98.4374 65.3216
110
+ S 52.8584 98.5838 65.2737
111
+ S 52.8590 98.6597 65.2649
112
+ S 52.6679 98.8015 65.2273
113
+ S 52.5002 99.0133 65.0901
114
+ S 52.4686 99.2094 64.8916
115
+ S 52.5204 99.4550 64.5694
116
+ S 52.5649 99.7577 64.1758
117
+ S 52.4989 99.9856 63.9361
118
+ S 52.4377 100.2179 63.7746
119
+ S 52.3840 100.3921 63.5553
120
+ S 52.4135 100.5190 63.4312
121
+ S 52.5549 100.5883 63.3997
122
+ S 52.6849 100.7035 63.4161
123
+ S 52.8421 100.7503 63.3819
124
+ S 52.7977 100.7858 63.4172
125
+ S 52.7550 100.8651 63.5622
126
+ S 52.7143 100.8933 63.5961
127
+ S 52.7064 100.8958 63.5602
128
+ S 52.7710 100.9266 63.4305
129
+ S 52.8838 100.9467 63.2379
130
+ S 52.9045 101.0416 63.1635
131
+ S 52.9200 101.1404 63.1877
132
+ S 52.9509 101.2341 63.1314
133
+ S 52.8893 101.3900 63.1349
134
+ S 52.8901 101.5543 63.2132
135
+ S 52.9192 101.6800 63.2325
5eqy_ligand_70_209_dock2/MCpath48.xyz ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 123
2
+ 123
3
+ S 52.9327 92.6917 67.2992
4
+ S 52.9318 92.7372 67.3137
5
+ S 52.9892 92.7659 67.2842
6
+ S 53.1003 92.8312 67.2188
7
+ S 53.1594 92.9468 67.1829
8
+ S 53.2011 93.1062 67.1306
9
+ S 53.2437 93.1625 67.1051
10
+ S 53.2993 93.1390 67.1225
11
+ S 53.3117 93.1043 67.2241
12
+ S 53.3076 93.0303 67.3242
13
+ S 53.3422 92.9481 67.3728
14
+ S 53.4296 92.9063 67.4352
15
+ S 53.5173 92.9451 67.5108
16
+ S 53.5533 93.0018 67.6152
17
+ S 53.5080 93.0343 67.6482
18
+ S 53.3734 93.1040 67.5609
19
+ S 53.2076 93.1157 67.4807
20
+ S 53.0786 93.0983 67.3711
21
+ S 53.0772 93.1217 67.2938
22
+ S 53.0982 93.1018 67.2577
23
+ S 53.2208 93.1386 67.1346
24
+ S 53.3668 93.1928 67.0560
25
+ S 53.4430 93.2256 67.0357
26
+ S 53.4757 93.3607 67.0236
27
+ S 53.5514 93.4415 67.0746
28
+ S 53.6827 93.4146 67.1515
29
+ S 53.7868 93.3862 67.1232
30
+ S 53.8373 93.4222 67.1240
31
+ S 53.7868 93.4624 67.2157
32
+ S 53.7200 93.4484 67.2872
33
+ S 53.6622 93.3868 67.2684
34
+ S 53.5430 93.3693 67.2605
35
+ S 53.4725 93.4346 67.2639
36
+ S 53.4839 93.4813 67.2781
37
+ S 53.5525 93.4217 67.3099
38
+ S 53.6114 93.4683 67.3897
39
+ S 53.6686 93.5812 67.5626
40
+ S 53.7281 93.5646 67.6844
41
+ S 53.7357 93.5254 67.7357
42
+ S 53.7723 93.6321 67.7560
43
+ S 53.7493 93.7819 67.7025
44
+ S 53.6793 93.9946 67.6332
45
+ S 53.6520 94.2125 67.4984
46
+ S 53.6560 94.3730 67.3341
47
+ S 53.5797 94.5619 67.1743
48
+ S 53.4569 94.7219 67.0264
49
+ S 53.2595 94.7564 66.7880
50
+ S 53.1178 94.6658 66.4797
51
+ S 53.0701 94.6806 66.1511
52
+ S 53.0608 94.8089 65.8333
53
+ S 53.0855 94.8809 65.5816
54
+ S 53.1068 94.9810 65.4143
55
+ S 53.0901 95.0856 65.2811
56
+ S 53.0625 95.2230 65.2432
57
+ S 52.9665 95.2505 65.2591
58
+ S 52.7837 95.1532 65.2269
59
+ S 52.7024 95.1004 65.1441
60
+ S 52.6404 95.1288 65.1381
61
+ S 52.5596 95.0998 65.1400
62
+ S 52.4738 95.0077 65.0848
63
+ S 52.4189 94.9534 65.0197
64
+ S 52.3786 95.0379 64.8962
65
+ S 52.3150 95.1370 64.6996
66
+ S 52.2806 95.3075 64.5506
67
+ S 52.2570 95.5557 64.3497
68
+ S 52.2269 95.7313 64.0639
69
+ S 52.2255 95.8360 63.8079
70
+ S 52.2301 95.9493 63.6522
71
+ S 52.2733 96.1087 63.6134
72
+ S 52.3015 96.2257 63.6240
73
+ S 52.3071 96.2568 63.6178
74
+ S 52.3184 96.2996 63.5773
75
+ S 52.3438 96.3470 63.5184
76
+ S 52.3633 96.4215 63.4157
77
+ S 52.4315 96.4939 63.3335
78
+ S 52.4576 96.4986 63.1459
79
+ S 52.5198 96.5153 62.8644
80
+ S 52.5606 96.5720 62.5426
81
+ S 52.4845 96.6009 62.3941
82
+ S 52.4638 96.6061 62.2985
83
+ S 52.5024 96.7888 62.2601
84
+ S 52.5338 97.0551 62.2734
85
+ S 52.5524 97.2235 62.2056
86
+ S 52.6372 97.2815 62.1101
87
+ S 52.7580 97.3893 61.9507
88
+ S 52.7894 97.4917 61.7591
89
+ S 52.7540 97.5757 61.6404
90
+ S 52.7346 97.6780 61.5338
91
+ S 52.7102 97.7058 61.4333
92
+ S 52.6469 97.7014 61.3820
93
+ S 52.6973 97.7527 61.4216
94
+ S 52.7193 97.8329 61.5319
95
+ S 52.6520 97.8538 61.5482
96
+ S 52.5735 97.8981 61.4888
97
+ S 52.5182 97.9970 61.4718
98
+ S 52.4657 98.1665 61.4666
99
+ S 52.3530 98.3467 61.4078
100
+ S 52.3116 98.5186 61.3808
101
+ S 52.3150 98.6771 61.3647
102
+ S 52.3100 98.9181 61.3773
103
+ S 52.2539 99.1597 61.3900
104
+ S 52.1487 99.3246 61.3605
105
+ S 52.0364 99.4825 61.3094
106
+ S 51.9294 99.5383 61.3178
107
+ S 51.8751 99.4926 61.2945
108
+ S 51.8448 99.4445 61.3125
109
+ S 51.8355 99.4193 61.3413
110
+ S 51.7877 99.4027 61.3389
111
+ S 51.6832 99.4112 61.3090
112
+ S 51.6039 99.4234 61.3129
113
+ S 51.4797 99.4174 61.3317
114
+ S 51.3269 99.3801 61.3772
115
+ S 51.1795 99.3658 61.4701
116
+ S 51.2011 99.4436 61.5961
117
+ S 51.1979 99.5634 61.7579
118
+ S 51.1948 99.7260 61.8517
119
+ S 51.1805 99.8857 61.8862
120
+ S 51.1282 100.0223 61.7680
121
+ S 51.1332 100.1721 61.5946
122
+ S 51.1385 100.2979 61.3583
123
+ S 51.2271 100.4579 61.2420
124
+ S 51.2034 100.6028 61.2167
125
+ S 51.1438 100.7084 61.2935
5eqy_ligand_70_209_dock2/MCpath49.xyz ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 121
2
+ 121
3
+ S 53.3038 92.7100 67.2519
4
+ S 53.2935 92.7014 67.3130
5
+ S 53.3143 92.6844 67.4272
6
+ S 53.3705 92.7402 67.5419
7
+ S 53.4517 92.8598 67.6167
8
+ S 53.5021 92.9537 67.5883
9
+ S 53.4963 92.9889 67.5634
10
+ S 53.5177 92.9656 67.5306
11
+ S 53.5281 92.9741 67.5277
12
+ S 53.4811 93.0059 67.5126
13
+ S 53.3895 93.0628 67.4214
14
+ S 53.3192 93.0482 67.3983
15
+ S 53.2646 92.9563 67.4067
16
+ S 53.2772 92.9325 67.5009
17
+ S 53.3346 93.0344 67.5215
18
+ S 53.2837 93.1125 67.4591
19
+ S 53.2753 93.1583 67.3290
20
+ S 53.3020 93.1365 67.2311
21
+ S 53.2857 93.1034 67.1970
22
+ S 53.2527 93.1037 67.1998
23
+ S 53.3532 93.1963 67.2012
24
+ S 53.3951 93.3638 67.1451
25
+ S 53.4584 93.4527 67.1548
26
+ S 53.5361 93.4432 67.0717
27
+ S 53.5208 93.4464 67.0247
28
+ S 53.5004 93.5029 67.1028
29
+ S 53.5414 93.5229 67.2329
30
+ S 53.4584 93.5359 67.3725
31
+ S 53.3001 93.5192 67.4469
32
+ S 53.1932 93.4710 67.4202
33
+ S 53.1388 93.4453 67.4151
34
+ S 53.1141 93.4174 67.3887
35
+ S 53.0629 93.4501 67.4029
36
+ S 53.0709 93.4496 67.4480
37
+ S 53.0681 93.3931 67.4882
38
+ S 53.0264 93.4020 67.5478
39
+ S 52.7275 93.3835 67.6393
40
+ S 52.2275 93.3962 67.7619
41
+ S 51.7802 93.4059 67.8445
42
+ S 51.5036 93.3464 67.8314
43
+ S 51.3443 93.2377 67.8494
44
+ S 51.2066 93.1058 67.9144
45
+ S 50.9977 93.0027 67.9923
46
+ S 50.9568 93.0157 68.0807
47
+ S 51.1325 93.1251 68.1782
48
+ S 51.2874 93.0582 68.2247
49
+ S 51.3686 92.9254 68.2575
50
+ S 51.3205 92.8834 68.3174
51
+ S 51.2200 92.9571 68.3258
52
+ S 51.1918 93.0510 68.2752
53
+ S 51.2240 93.0852 68.1594
54
+ S 51.3061 93.1085 68.0955
55
+ S 51.4008 93.0960 68.0522
56
+ S 51.4965 93.1935 68.0613
57
+ S 51.4336 93.2557 68.1446
58
+ S 51.3580 93.3157 68.2083
59
+ S 51.3417 93.3184 68.2242
60
+ S 51.3431 93.3290 68.2584
61
+ S 51.3774 93.3699 68.3135
62
+ S 51.3159 93.4129 68.2630
63
+ S 51.2920 93.5106 68.2149
64
+ S 51.2462 93.6753 68.2250
65
+ S 51.1888 93.8404 68.3179
66
+ S 51.2569 94.0090 68.3734
67
+ S 51.3797 94.1261 68.3038
68
+ S 51.5449 94.2936 68.1852
69
+ S 51.6082 94.4340 68.1000
70
+ S 51.6264 94.6792 68.0222
71
+ S 51.5698 94.7898 67.8687
72
+ S 51.6012 94.7871 67.6210
73
+ S 51.6189 94.7094 67.4354
74
+ S 51.5473 94.6728 67.2754
75
+ S 51.3602 94.7683 67.0934
76
+ S 51.2788 94.8105 66.8854
77
+ S 51.2619 94.7914 66.6389
78
+ S 51.2122 94.7579 66.4989
79
+ S 51.1468 94.6694 66.3739
80
+ S 51.0796 94.6306 66.1885
81
+ S 50.9966 94.6620 66.0029
82
+ S 50.9810 94.7036 65.8426
83
+ S 51.0593 94.6659 65.7871
84
+ S 51.1834 94.5891 65.7963
85
+ S 51.3432 94.5276 65.7129
86
+ S 51.5531 94.5164 65.6221
87
+ S 51.6589 94.4599 65.5443
88
+ S 51.7663 94.4038 65.4268
89
+ S 51.8425 94.3796 65.2966
90
+ S 51.8650 94.4364 65.1740
91
+ S 51.8088 94.5648 65.0150
92
+ S 51.7443 94.8059 64.8735
93
+ S 51.7423 95.0258 64.7185
94
+ S 51.7030 95.1795 64.5772
95
+ S 51.7021 95.3434 64.4916
96
+ S 51.7968 95.6260 64.4091
97
+ S 51.9012 95.8892 64.2356
98
+ S 51.8820 96.0915 64.1110
99
+ S 51.8173 96.1748 64.0160
100
+ S 51.7252 96.2956 63.8883
101
+ S 51.5984 96.4514 63.8395
102
+ S 51.4463 96.5452 63.8068
103
+ S 51.2960 96.6218 63.7154
104
+ S 51.2357 96.6744 63.6110
105
+ S 51.2296 96.6923 63.5277
106
+ S 51.2696 96.7246 63.3988
107
+ S 51.2902 96.7334 63.2795
108
+ S 51.2272 96.7494 63.2195
109
+ S 51.1266 96.7732 63.1942
110
+ S 51.0014 96.8381 63.2092
111
+ S 50.8895 96.8852 63.2445
112
+ S 50.8708 96.9837 63.1631
113
+ S 50.7879 97.0780 63.1119
114
+ S 50.7582 97.1569 63.0713
115
+ S 50.6997 97.2584 63.0291
116
+ S 50.5703 97.3973 62.9892
117
+ S 50.4119 97.4635 62.8273
118
+ S 50.4313 97.4820 62.6039
119
+ S 50.5117 97.4460 62.3903
120
+ S 50.5806 97.4364 62.2196
121
+ S 50.5559 97.4482 62.1343
122
+ S 50.5206 97.4954 62.0747
123
+ S 50.4098 97.4764 62.0047
5eqy_ligand_70_209_dock2/MCpath5.xyz ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 183
2
+ 183
3
+ S 53.2126 92.7365 67.1612
4
+ S 53.2027 92.7331 67.2132
5
+ S 53.2346 92.7601 67.3138
6
+ S 53.2497 92.8178 67.3710
7
+ S 53.2293 92.8871 67.4129
8
+ S 53.2649 92.9547 67.4521
9
+ S 53.3208 93.0668 67.4760
10
+ S 53.3536 93.1576 67.3940
11
+ S 53.4587 93.2120 67.2887
12
+ S 53.5065 93.2127 67.2666
13
+ S 53.4729 93.1456 67.2961
14
+ S 53.4547 93.1263 67.4508
15
+ S 53.4530 93.1188 67.6307
16
+ S 53.5005 93.0977 67.6355
17
+ S 53.5015 93.1671 67.6237
18
+ S 53.4006 93.2023 67.6155
19
+ S 53.2048 93.2206 67.6127
20
+ S 53.0831 93.2724 67.5245
21
+ S 53.1431 93.4043 67.4003
22
+ S 53.2828 93.5618 67.2553
23
+ S 53.3320 93.5879 67.0998
24
+ S 53.3730 93.6084 66.9832
25
+ S 53.5018 93.6068 66.9297
26
+ S 53.5824 93.6055 66.7807
27
+ S 53.5471 93.5792 66.5036
28
+ S 53.4218 93.5283 66.3395
29
+ S 53.2685 93.5833 66.2900
30
+ S 53.1504 93.6970 66.1517
31
+ S 53.0613 93.8122 65.9675
32
+ S 52.9552 93.9133 65.7668
33
+ S 52.8698 93.9411 65.5509
34
+ S 52.8042 93.9752 65.4201
35
+ S 52.7538 94.0512 65.3372
36
+ S 52.7874 94.0927 65.3073
37
+ S 52.8171 94.1098 65.3268
38
+ S 52.7596 94.1251 65.3755
39
+ S 52.6760 94.1865 65.3758
40
+ S 52.6178 94.2291 65.3079
41
+ S 52.5747 94.2529 65.2434
42
+ S 52.5621 94.3436 65.2062
43
+ S 52.5376 94.5573 65.1446
44
+ S 52.5197 94.7710 65.0377
45
+ S 52.6044 94.9401 64.9173
46
+ S 52.6845 94.9720 64.8327
47
+ S 52.7369 94.9680 64.7214
48
+ S 52.7602 95.0742 64.5837
49
+ S 52.7850 95.2157 64.4483
50
+ S 52.8154 95.2351 64.3272
51
+ S 52.7140 95.2275 64.2101
52
+ S 52.5494 95.3391 64.1637
53
+ S 52.5074 95.4640 64.0409
54
+ S 52.4440 95.5210 63.9312
55
+ S 52.4302 95.4531 63.8346
56
+ S 52.4924 95.3285 63.6981
57
+ S 52.5246 95.2186 63.5751
58
+ S 52.5511 95.2804 63.5438
59
+ S 52.5529 95.3736 63.5472
60
+ S 52.5357 95.3778 63.4725
61
+ S 52.5306 95.4083 63.3676
62
+ S 52.5616 95.5165 63.2706
63
+ S 52.4603 95.6253 63.1947
64
+ S 52.3296 95.7853 63.1466
65
+ S 52.1772 95.9112 63.0804
66
+ S 52.0663 96.1000 63.0693
67
+ S 52.0226 96.3211 63.1162
68
+ S 51.9268 96.5556 63.1157
69
+ S 51.7734 96.8229 63.2160
70
+ S 51.6871 97.0485 63.3840
71
+ S 51.6676 97.2000 63.4139
72
+ S 51.6900 97.2346 63.3849
73
+ S 51.6357 97.1749 63.3844
74
+ S 51.5697 97.1647 63.5099
75
+ S 51.5982 97.2349 63.6996
76
+ S 51.6309 97.2558 63.8652
77
+ S 51.6040 97.2685 63.9832
78
+ S 51.5076 97.2007 63.9751
79
+ S 51.3856 97.1765 64.0217
80
+ S 51.3530 97.2223 64.1329
81
+ S 51.3744 97.1984 64.2259
82
+ S 51.4325 97.1333 64.3242
83
+ S 51.5297 97.0931 64.5683
84
+ S 51.6661 97.0526 64.7444
85
+ S 51.7999 96.9549 64.8210
86
+ S 51.9438 96.8867 64.9764
87
+ S 52.0956 96.7975 65.0823
88
+ S 52.2518 96.7051 65.1630
89
+ S 52.3579 96.5179 65.2718
90
+ S 52.4238 96.2875 65.3976
91
+ S 52.4771 96.1402 65.5963
92
+ S 52.5684 96.0012 65.8105
93
+ S 52.6457 95.9354 66.1373
94
+ S 52.6300 95.7965 66.4169
95
+ S 52.6541 95.6193 66.5673
96
+ S 52.7257 95.5088 66.7824
97
+ S 52.7153 95.3922 67.0131
98
+ S 52.7321 95.2068 67.1377
99
+ S 52.7846 94.9634 67.1770
100
+ S 52.9200 94.7566 67.1858
101
+ S 52.8646 94.5990 67.2348
102
+ S 52.6075 94.4402 67.3098
103
+ S 52.4434 94.3624 67.3332
104
+ S 52.4275 94.3866 67.4187
105
+ S 52.3748 94.3892 67.4839
106
+ S 52.2693 94.3978 67.5290
107
+ S 52.2199 94.4316 67.5913
108
+ S 52.2491 94.4192 67.5240
109
+ S 52.1768 94.4576 67.3934
110
+ S 52.0937 94.6054 67.2036
111
+ S 52.0983 94.7858 67.0680
112
+ S 52.1525 94.9677 67.0313
113
+ S 52.2039 95.1163 67.0659
114
+ S 52.2265 95.2629 67.1487
115
+ S 52.2304 95.3085 67.1767
116
+ S 52.1667 95.2875 67.1009
117
+ S 52.2248 95.2718 66.9880
118
+ S 52.2020 95.2653 66.8683
119
+ S 52.1483 95.2870 66.7764
120
+ S 52.1685 95.3325 66.6383
121
+ S 52.2387 95.3853 66.4701
122
+ S 52.2535 95.4698 66.2790
123
+ S 52.1803 95.5335 66.1504
124
+ S 52.1124 95.6575 66.0815
125
+ S 52.1265 95.8469 65.9707
126
+ S 52.1277 95.9930 65.9324
127
+ S 52.1390 96.0415 65.8990
128
+ S 52.2386 96.0625 65.8023
129
+ S 52.3911 96.0553 65.7267
130
+ S 52.5126 96.0444 65.6635
131
+ S 52.6269 96.0974 65.5508
132
+ S 52.7887 96.2474 65.4943
133
+ S 52.9329 96.4208 65.3185
134
+ S 53.0051 96.6611 65.0945
135
+ S 52.9950 96.9206 64.8983
136
+ S 53.0650 97.1657 64.8351
137
+ S 53.2235 97.3354 64.8384
138
+ S 53.4846 97.3855 64.7476
139
+ S 53.6289 97.4205 64.6253
140
+ S 53.6632 97.4459 64.5466
141
+ S 53.7085 97.4735 64.4606
142
+ S 53.7545 97.5680 64.3648
143
+ S 53.7716 97.6215 64.2805
144
+ S 53.7722 97.6564 64.1664
145
+ S 53.6490 97.6517 64.1330
146
+ S 53.5474 97.7222 64.1026
147
+ S 53.3798 97.8064 64.1518
148
+ S 53.1857 97.9370 64.1959
149
+ S 53.1405 98.1009 64.2327
150
+ S 53.1696 98.2453 64.2333
151
+ S 53.1024 98.4409 64.1530
152
+ S 53.0366 98.6350 64.0275
153
+ S 52.9771 98.8178 63.9016
154
+ S 52.8838 98.9551 63.7232
155
+ S 52.7161 99.0890 63.6145
156
+ S 52.4981 99.1814 63.5788
157
+ S 52.3895 99.2952 63.5316
158
+ S 52.4309 99.3966 63.4667
159
+ S 52.4686 99.4984 63.3671
160
+ S 52.5230 99.5651 63.2894
161
+ S 52.6139 99.5737 63.2745
162
+ S 52.6357 99.6340 63.1727
163
+ S 52.6620 99.8090 63.1039
164
+ S 52.6418 99.8558 63.0755
165
+ S 52.6848 99.9066 63.1012
166
+ S 52.6758 100.0278 63.1050
167
+ S 52.6813 100.1745 63.0726
168
+ S 52.7161 100.3185 63.0858
169
+ S 52.7323 100.3990 63.0634
170
+ S 52.7325 100.5572 62.9990
171
+ S 52.6198 100.8258 62.8220
172
+ S 52.4887 100.9041 62.7138
173
+ S 52.3808 100.9199 62.6570
174
+ S 52.3180 101.0391 62.6560
175
+ S 52.3795 101.1672 62.7187
176
+ S 52.5543 101.1539 62.7893
177
+ S 52.7117 101.0661 62.8353
178
+ S 52.8462 101.0346 62.9484
179
+ S 52.9559 101.0397 62.9573
180
+ S 52.9611 101.1200 62.8635
181
+ S 52.9290 101.2465 62.7309
182
+ S 52.8853 101.3596 62.6977
183
+ S 52.8873 101.4436 62.6717
184
+ S 52.8949 101.5143 62.5939
185
+ S 52.8143 101.6186 62.5096
5eqy_ligand_70_209_dock2/MCpath50.xyz ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 103
2
+ 103
3
+ S 53.4976 92.3223 67.5652
4
+ S 53.4585 92.3702 67.5741
5
+ S 53.4204 92.4031 67.5519
6
+ S 53.4179 92.4627 67.5250
7
+ S 53.4398 92.5479 67.5034
8
+ S 53.4956 92.6362 67.5274
9
+ S 53.6165 92.7750 67.5476
10
+ S 53.7534 92.8452 67.5231
11
+ S 53.8339 92.8086 67.5278
12
+ S 53.8153 92.8601 67.5021
13
+ S 53.7735 92.9642 67.4520
14
+ S 53.7040 93.0092 67.4056
15
+ S 53.5933 93.0897 67.3600
16
+ S 53.5169 93.0932 67.3194
17
+ S 53.4781 93.0767 67.2229
18
+ S 53.5219 93.0614 67.1820
19
+ S 53.5378 93.1038 67.2166
20
+ S 53.4558 93.1865 67.2455
21
+ S 53.3106 93.1953 67.2703
22
+ S 53.1499 93.1785 67.2481
23
+ S 53.0623 93.1698 67.2191
24
+ S 52.9796 93.1427 67.2773
25
+ S 52.8336 93.1149 67.3097
26
+ S 52.6448 93.1741 67.3298
27
+ S 52.4270 93.2619 67.3961
28
+ S 52.2022 93.3392 67.4817
29
+ S 52.0218 93.5059 67.4880
30
+ S 51.9035 93.6725 67.4137
31
+ S 51.7949 93.7369 67.3633
32
+ S 51.7012 93.6785 67.3461
33
+ S 51.6052 93.5627 67.4306
34
+ S 51.6306 93.4527 67.5391
35
+ S 51.6991 93.3156 67.5908
36
+ S 51.6591 93.1434 67.6927
37
+ S 51.6347 93.0023 67.7357
38
+ S 51.5257 92.9277 67.7681
39
+ S 51.3785 92.9672 67.8004
40
+ S 51.2315 93.0356 67.7614
41
+ S 51.1121 93.1094 67.7177
42
+ S 51.0738 93.2450 67.7315
43
+ S 51.0722 93.4877 67.6864
44
+ S 51.0753 93.7395 67.5840
45
+ S 51.1332 93.9286 67.5083
46
+ S 51.1809 94.0878 67.3712
47
+ S 51.2551 94.2049 67.1479
48
+ S 51.1987 94.2530 66.8787
49
+ S 51.1302 94.2851 66.6244
50
+ S 51.1122 94.3384 66.3154
51
+ S 51.0075 94.4226 66.1047
52
+ S 50.7402 94.4533 66.0344
53
+ S 50.3513 94.5171 66.0435
54
+ S 50.1493 94.6535 65.8531
55
+ S 50.1990 94.8146 65.7044
56
+ S 50.2518 94.8677 65.7041
57
+ S 50.2141 94.9724 65.6511
58
+ S 50.1617 95.1263 65.5475
59
+ S 50.1057 95.2549 65.4476
60
+ S 49.9888 95.3876 65.3573
61
+ S 49.8273 95.4867 65.3741
62
+ S 49.8025 95.4387 65.3652
63
+ S 49.7552 95.3439 65.3375
64
+ S 49.6789 95.3610 65.3988
65
+ S 49.6151 95.3168 65.4131
66
+ S 49.5796 95.2747 65.4191
67
+ S 49.6058 95.2567 65.3666
68
+ S 49.6394 95.2143 65.2792
69
+ S 49.6599 95.1333 65.1791
70
+ S 49.6360 95.1122 65.1461
71
+ S 49.5258 95.1417 65.1439
72
+ S 49.3922 95.2283 65.1801
73
+ S 49.2701 95.3620 65.1995
74
+ S 49.2397 95.5109 65.1282
75
+ S 49.1999 95.5681 65.0617
76
+ S 49.1166 95.6520 65.0378
77
+ S 49.0813 95.7169 64.9615
78
+ S 49.0031 95.6946 64.8374
79
+ S 48.8823 95.6890 64.7288
80
+ S 48.8110 95.7611 64.6492
81
+ S 48.6281 95.8647 64.5991
82
+ S 48.4961 95.9846 64.5688
83
+ S 48.3929 96.1172 64.4397
84
+ S 48.2581 96.2383 64.3710
85
+ S 48.1402 96.3281 64.4014
86
+ S 48.0838 96.4914 64.2918
87
+ S 47.9962 96.6577 64.1829
88
+ S 47.9444 96.7525 64.1295
89
+ S 47.8611 96.8522 64.0959
90
+ S 47.7737 96.9999 64.0442
91
+ S 47.7337 97.0471 64.0821
92
+ S 47.6766 96.9460 64.1035
93
+ S 47.6961 96.8728 64.1248
94
+ S 47.7625 96.8474 64.2230
95
+ S 47.8334 96.7837 64.2887
96
+ S 47.9136 96.6856 64.3863
97
+ S 47.9574 96.6051 64.4592
98
+ S 47.8556 96.4744 64.5546
99
+ S 47.6963 96.2612 64.5414
100
+ S 47.4889 96.0152 64.5097
101
+ S 47.2914 95.8623 64.5210
102
+ S 47.1509 95.7609 64.4794
103
+ S 47.1603 95.6852 64.3624
104
+ S 47.1855 95.7257 64.3280
105
+ S 47.0787 95.8144 64.4046
5eqy_ligand_70_209_dock2/MCpath6.xyz ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 140
2
+ 140
3
+ S 53.2964 92.4884 67.6769
4
+ S 53.3638 92.5132 67.7220
5
+ S 53.3770 92.4495 67.6978
6
+ S 53.3418 92.3674 67.5487
7
+ S 53.3460 92.3416 67.4621
8
+ S 53.3529 92.3714 67.4253
9
+ S 53.4097 92.4450 67.4608
10
+ S 53.4465 92.5152 67.5504
11
+ S 53.4632 92.5787 67.6397
12
+ S 53.4351 92.5858 67.6501
13
+ S 53.3006 92.5370 67.6128
14
+ S 53.1810 92.5231 67.5812
15
+ S 53.1926 92.5408 67.5512
16
+ S 53.2386 92.5429 67.5181
17
+ S 53.2424 92.5186 67.4863
18
+ S 53.1834 92.5759 67.3813
19
+ S 53.2346 92.6514 67.3303
20
+ S 53.2975 92.7472 67.3263
21
+ S 53.2908 92.9753 67.4322
22
+ S 53.2612 93.1222 67.4484
23
+ S 53.2721 93.2526 67.4045
24
+ S 53.2522 93.3644 67.4697
25
+ S 53.2161 93.3491 67.5095
26
+ S 53.1889 93.3676 67.4365
27
+ S 53.1598 93.3851 67.3036
28
+ S 53.1777 93.4037 67.1555
29
+ S 53.2890 93.4978 66.9673
30
+ S 53.3807 93.6322 66.6817
31
+ S 53.4105 93.8015 66.4267
32
+ S 53.4798 93.9176 66.3740
33
+ S 53.5305 93.9521 66.3579
34
+ S 53.4464 94.0544 66.3368
35
+ S 53.3846 94.1012 66.3203
36
+ S 53.2685 94.1825 66.3069
37
+ S 53.1010 94.3281 66.2685
38
+ S 52.9972 94.5018 66.1400
39
+ S 52.8192 94.6715 66.0503
40
+ S 52.7233 94.7079 66.0229
41
+ S 52.7028 94.7036 66.0052
42
+ S 52.6587 94.7056 65.9099
43
+ S 52.5754 94.6855 65.8378
44
+ S 52.4569 94.6377 65.7106
45
+ S 52.3905 94.5557 65.5792
46
+ S 52.3341 94.4686 65.5058
47
+ S 52.2686 94.4297 65.3970
48
+ S 52.2136 94.4687 65.3165
49
+ S 52.0671 94.5325 65.2093
50
+ S 51.8905 94.4732 65.0390
51
+ S 51.7551 94.2852 64.8465
52
+ S 51.6972 94.2620 64.7401
53
+ S 51.6909 94.3210 64.7005
54
+ S 51.7419 94.4354 64.6384
55
+ S 51.6505 94.5084 64.5740
56
+ S 51.5259 94.5562 64.4863
57
+ S 51.5057 94.6125 64.3245
58
+ S 51.5446 94.6491 64.1725
59
+ S 51.5186 94.6233 64.0877
60
+ S 51.5072 94.6133 63.9518
61
+ S 51.5266 94.5908 63.8907
62
+ S 51.5316 94.5748 63.9110
63
+ S 51.5042 94.5721 63.8300
64
+ S 51.5805 94.5500 63.7141
65
+ S 51.6464 94.5698 63.5464
66
+ S 51.6997 94.6925 63.3690
67
+ S 51.7238 94.9461 63.2771
68
+ S 51.6907 95.1751 63.2413
69
+ S 51.6775 95.3396 63.1500
70
+ S 51.6950 95.4504 63.0278
71
+ S 51.7263 95.6065 62.9494
72
+ S 51.7628 95.6962 62.9144
73
+ S 51.7730 95.7550 62.9227
74
+ S 51.8744 95.7765 62.9838
75
+ S 51.9840 95.8258 63.0926
76
+ S 51.9789 95.8125 63.1375
77
+ S 51.9402 95.8421 63.1643
78
+ S 51.9408 95.9296 63.1334
79
+ S 51.9210 96.0772 63.1530
80
+ S 51.8763 96.1659 63.2026
81
+ S 51.8832 96.2665 63.3066
82
+ S 51.8802 96.2811 63.4437
83
+ S 51.8089 96.2326 63.5199
84
+ S 51.6613 96.2341 63.6291
85
+ S 51.5516 96.2837 63.6777
86
+ S 51.5309 96.3047 63.6917
87
+ S 51.5470 96.3755 63.6828
88
+ S 51.5383 96.4568 63.6841
89
+ S 51.4155 96.5913 63.6542
90
+ S 51.3088 96.8208 63.6810
91
+ S 51.2790 96.9760 63.6815
92
+ S 51.2711 96.9927 63.6613
93
+ S 51.3061 97.0579 63.6167
94
+ S 51.4102 97.1531 63.5639
95
+ S 51.5315 97.2103 63.4960
96
+ S 51.6328 97.3179 63.5307
97
+ S 51.7004 97.4245 63.5189
98
+ S 51.7163 97.5878 63.4574
99
+ S 51.6706 97.7085 63.4494
100
+ S 51.6361 97.7473 63.4277
101
+ S 51.6772 97.7125 63.2977
102
+ S 51.8244 97.7642 63.1496
103
+ S 51.9224 97.8533 63.0348
104
+ S 51.8813 97.9714 62.9801
105
+ S 51.8062 98.0768 62.9089
106
+ S 51.7553 98.1686 62.8316
107
+ S 51.7869 98.1658 62.7095
108
+ S 51.8049 98.2089 62.6501
109
+ S 51.7387 98.3227 62.6942
110
+ S 51.7011 98.3416 62.7052
111
+ S 51.6763 98.3204 62.6685
112
+ S 51.7406 98.4137 62.6681
113
+ S 51.8377 98.5522 62.7113
114
+ S 51.8993 98.6998 62.7808
115
+ S 51.8915 98.8577 62.8780
116
+ S 51.8880 99.0088 62.9032
117
+ S 51.9335 99.1436 62.8373
118
+ S 51.9900 99.2327 62.7165
119
+ S 51.9739 99.3171 62.6171
120
+ S 51.8642 99.5317 62.6624
121
+ S 51.7740 99.7285 62.6975
122
+ S 51.7604 99.7406 62.7355
123
+ S 51.7297 99.6801 62.7580
124
+ S 51.7700 99.6738 62.8641
125
+ S 51.8592 99.7239 62.9648
126
+ S 51.9647 99.8631 63.0767
127
+ S 51.9697 99.9571 63.1931
128
+ S 51.9348 100.0013 63.2577
129
+ S 51.9376 100.0837 63.3176
130
+ S 51.9010 100.1671 63.3927
131
+ S 51.8875 100.2654 63.4685
132
+ S 51.9237 100.2856 63.5478
133
+ S 51.9279 100.3086 63.6477
134
+ S 51.9045 100.4214 63.7694
135
+ S 51.9452 100.5857 63.7371
136
+ S 52.0456 100.7491 63.6549
137
+ S 52.1744 100.8867 63.6055
138
+ S 52.3675 100.9989 63.6014
139
+ S 52.5534 101.0965 63.6104
140
+ S 52.6026 101.2398 63.5097
141
+ S 52.5843 101.5105 63.4357
142
+ S 52.4547 101.7138 63.3578
5eqy_ligand_70_209_dock2/MCpath7.xyz ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 149
2
+ 149
3
+ S 53.3193 92.4071 67.2541
4
+ S 53.3924 92.4569 67.2267
5
+ S 53.5026 92.4793 67.2164
6
+ S 53.5260 92.5267 67.2124
7
+ S 53.4914 92.6033 67.2195
8
+ S 53.4440 92.6653 67.2515
9
+ S 53.4243 92.6708 67.3412
10
+ S 53.3779 92.6594 67.3802
11
+ S 53.3448 92.6767 67.3927
12
+ S 53.3213 92.6777 67.3969
13
+ S 53.3277 92.6984 67.3771
14
+ S 53.3430 92.6906 67.4741
15
+ S 53.2752 92.6035 67.5612
16
+ S 53.2657 92.5089 67.6167
17
+ S 53.2983 92.5391 67.6334
18
+ S 53.3362 92.5317 67.6583
19
+ S 53.3833 92.4560 67.7046
20
+ S 53.3578 92.4141 67.6898
21
+ S 53.3519 92.3391 67.5921
22
+ S 53.3598 92.4493 67.5270
23
+ S 53.4477 92.6462 67.4667
24
+ S 53.5868 92.8765 67.4522
25
+ S 53.6068 93.1078 67.3883
26
+ S 53.5812 93.3341 67.3709
27
+ S 53.4990 93.4945 67.3185
28
+ S 53.3948 93.5504 67.1868
29
+ S 53.3279 93.6295 67.0805
30
+ S 53.2683 93.7603 67.1135
31
+ S 53.3288 93.7631 67.1985
32
+ S 53.4156 93.7926 67.2538
33
+ S 53.3782 93.8509 67.3024
34
+ S 53.3065 93.8352 67.3110
35
+ S 53.2330 93.8004 67.3029
36
+ S 53.2862 93.6852 67.2890
37
+ S 53.4789 93.5579 67.2662
38
+ S 53.7145 93.4366 67.2217
39
+ S 53.7429 93.3476 67.2491
40
+ S 53.7524 93.3896 67.2727
41
+ S 53.6899 93.4909 67.3158
42
+ S 53.6045 93.6100 67.4326
43
+ S 53.5117 93.6872 67.4978
44
+ S 53.4312 93.6566 67.4592
45
+ S 53.4196 93.6147 67.4854
46
+ S 53.4485 93.5629 67.5525
47
+ S 53.4995 93.5658 67.6201
48
+ S 53.6320 93.5708 67.6328
49
+ S 53.6700 93.5724 67.6342
50
+ S 53.6789 93.6335 67.6309
51
+ S 53.6546 93.7372 67.5760
52
+ S 53.6812 93.9732 67.5168
53
+ S 53.6486 94.2567 67.4834
54
+ S 53.5812 94.4470 67.2998
55
+ S 53.5643 94.6009 67.0798
56
+ S 53.5050 94.7179 66.9735
57
+ S 53.3970 94.6931 66.8083
58
+ S 53.2978 94.6858 66.6013
59
+ S 53.2442 94.7360 66.4069
60
+ S 53.1585 94.8020 66.1848
61
+ S 53.1437 94.9383 66.0467
62
+ S 53.1593 95.1002 65.9099
63
+ S 53.2084 95.2117 65.7546
64
+ S 53.2332 95.2544 65.6622
65
+ S 53.2009 95.2002 65.5295
66
+ S 53.1555 95.0150 65.3488
67
+ S 53.2578 94.9528 65.1963
68
+ S 53.3817 95.0009 65.1724
69
+ S 53.4481 94.9174 65.2049
70
+ S 53.4225 94.8979 65.2473
71
+ S 53.4386 94.9544 65.2168
72
+ S 53.3573 94.9987 65.2054
73
+ S 53.2641 95.0082 65.1385
74
+ S 53.2338 95.0399 65.0046
75
+ S 53.3069 95.0180 64.7433
76
+ S 53.4393 95.0656 64.5034
77
+ S 53.5535 95.2197 64.3523
78
+ S 53.6688 95.3520 64.0862
79
+ S 53.7393 95.5759 63.8433
80
+ S 53.6517 95.7975 63.7099
81
+ S 53.4895 95.9623 63.6313
82
+ S 53.3876 96.0437 63.5677
83
+ S 53.3311 96.1169 63.5389
84
+ S 53.3056 96.1701 63.4654
85
+ S 53.3454 96.2563 63.4220
86
+ S 53.4239 96.3348 63.4392
87
+ S 53.3816 96.3708 63.4094
88
+ S 53.3002 96.4732 63.3794
89
+ S 53.1849 96.5706 63.3522
90
+ S 52.9600 96.5865 63.1850
91
+ S 52.6899 96.5585 63.0489
92
+ S 52.4290 96.5866 62.9740
93
+ S 52.2398 96.6613 62.8731
94
+ S 52.0811 96.7936 62.7853
95
+ S 52.1560 96.9965 62.7261
96
+ S 52.2431 97.1477 62.6431
97
+ S 52.2067 97.2104 62.5453
98
+ S 52.2362 97.3230 62.4782
99
+ S 52.3329 97.5006 62.4081
100
+ S 52.4152 97.6759 62.2559
101
+ S 52.3880 97.8476 62.0867
102
+ S 52.3077 97.9369 61.9172
103
+ S 52.3231 98.0165 61.7844
104
+ S 52.3318 98.1314 61.6923
105
+ S 52.2450 98.2439 61.6215
106
+ S 52.2078 98.3049 61.4615
107
+ S 52.1669 98.3093 61.2906
108
+ S 52.1386 98.3170 61.2290
109
+ S 52.1008 98.3547 61.2238
110
+ S 51.9896 98.4634 61.1695
111
+ S 51.8407 98.6073 61.0912
112
+ S 51.7583 98.7971 61.1365
113
+ S 51.6616 98.9659 61.1630
114
+ S 51.6144 99.0604 61.1304
115
+ S 51.6250 99.0555 61.1842
116
+ S 51.5797 98.9555 61.2311
117
+ S 51.4912 98.8226 61.2896
118
+ S 51.4985 98.7389 61.3225
119
+ S 51.6184 98.7602 61.4207
120
+ S 51.7113 98.8400 61.5266
121
+ S 51.8553 98.9865 61.6263
122
+ S 51.9754 99.1977 61.7330
123
+ S 52.0826 99.3048 61.7271
124
+ S 52.2617 99.3366 61.6717
125
+ S 52.4978 99.5311 61.5920
126
+ S 52.8533 99.7623 61.5671
127
+ S 52.9881 99.9625 61.5192
128
+ S 53.1096 100.0059 61.4510
129
+ S 53.2215 100.1117 61.4256
130
+ S 53.3148 100.1951 61.4317
131
+ S 53.4232 100.2244 61.3065
132
+ S 53.4912 100.2212 61.1309
133
+ S 53.4996 100.2358 61.0627
134
+ S 53.5545 100.3096 61.1196
135
+ S 53.6393 100.3778 61.2649
136
+ S 53.6178 100.4108 61.3857
137
+ S 53.5980 100.4179 61.4662
138
+ S 53.6160 100.3664 61.4507
139
+ S 53.6402 100.2623 61.4197
140
+ S 53.6655 100.1609 61.3629
141
+ S 53.7878 100.1132 61.3621
142
+ S 53.8826 100.0997 61.3458
143
+ S 53.8958 100.1427 61.3699
144
+ S 53.8511 100.2483 61.4680
145
+ S 53.8468 100.3419 61.5680
146
+ S 53.8979 100.4917 61.6323
147
+ S 53.9007 100.7284 61.6358
148
+ S 53.8341 101.0332 61.6059
149
+ S 53.8179 101.2707 61.5479
150
+ S 53.8327 101.4566 61.4701
151
+ S 53.8346 101.6160 61.4284
5eqy_ligand_70_209_dock2/MCpath8.xyz ADDED
@@ -0,0 +1,168 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 166
2
+ 166
3
+ S 53.0058 92.5469 67.1936
4
+ S 53.0751 92.5007 67.3328
5
+ S 53.1727 92.4781 67.4577
6
+ S 53.2603 92.4499 67.5440
7
+ S 53.3410 92.4174 67.6118
8
+ S 53.3601 92.4328 67.7224
9
+ S 53.2978 92.3927 67.7665
10
+ S 53.2169 92.3263 67.7395
11
+ S 53.1739 92.3170 67.6816
12
+ S 53.2127 92.3745 67.5772
13
+ S 53.2023 92.4333 67.4933
14
+ S 53.1831 92.4783 67.4555
15
+ S 53.2133 92.5558 67.4111
16
+ S 53.2436 92.6389 67.3650
17
+ S 53.3148 92.7046 67.3552
18
+ S 53.3465 92.6658 67.4005
19
+ S 53.4260 92.6039 67.4682
20
+ S 53.6141 92.5774 67.5537
21
+ S 53.6891 92.5781 67.5468
22
+ S 53.7156 92.5551 67.4824
23
+ S 53.7185 92.5073 67.4616
24
+ S 53.7139 92.5277 67.4805
25
+ S 53.7440 92.6337 67.4960
26
+ S 53.7514 92.8822 67.4674
27
+ S 53.7463 93.2685 67.4053
28
+ S 53.6026 93.5893 67.2788
29
+ S 53.4705 93.8155 67.1485
30
+ S 53.3384 93.8843 67.0606
31
+ S 53.2391 93.9072 66.9322
32
+ S 53.1633 93.9096 66.7649
33
+ S 53.1598 93.8981 66.7031
34
+ S 53.2456 93.8290 66.6634
35
+ S 53.3655 93.7516 66.6768
36
+ S 53.4430 93.7466 66.6018
37
+ S 53.4783 93.8150 66.4907
38
+ S 53.5107 93.8722 66.3911
39
+ S 53.5213 93.8938 66.3062
40
+ S 53.5385 93.9776 66.2291
41
+ S 53.5147 94.1008 66.1840
42
+ S 53.4136 94.2170 66.2274
43
+ S 53.3365 94.2816 66.1477
44
+ S 53.3296 94.4925 66.1292
45
+ S 53.2658 94.7374 66.0514
46
+ S 53.2245 94.8577 65.9328
47
+ S 53.2667 94.8386 65.7983
48
+ S 53.3334 94.8182 65.6681
49
+ S 53.3817 94.8571 65.6119
50
+ S 53.3983 94.7666 65.5803
51
+ S 53.4167 94.6793 65.5240
52
+ S 53.4187 94.7036 65.4641
53
+ S 53.4332 94.7452 65.4237
54
+ S 53.5515 94.7422 65.3369
55
+ S 53.6157 94.7619 65.2246
56
+ S 53.6559 94.7785 65.1963
57
+ S 53.7598 94.9005 65.1907
58
+ S 53.7128 95.0243 65.1911
59
+ S 53.6782 95.1393 65.2628
60
+ S 53.5457 95.2194 65.3132
61
+ S 53.4077 95.4247 65.3000
62
+ S 53.3360 95.5749 65.2878
63
+ S 53.2261 95.7082 65.2055
64
+ S 53.0988 95.8158 65.0825
65
+ S 53.0116 95.8318 65.0422
66
+ S 52.8835 95.8690 65.0449
67
+ S 52.7963 95.9691 65.1552
68
+ S 52.7346 96.0593 65.2475
69
+ S 52.6391 96.1643 65.2789
70
+ S 52.5259 96.2099 65.2285
71
+ S 52.4648 96.2091 65.1528
72
+ S 52.3480 96.2020 65.1483
73
+ S 52.2075 96.2284 65.1606
74
+ S 52.1715 96.2945 65.1872
75
+ S 52.1872 96.3930 65.2718
76
+ S 52.1176 96.5023 65.4272
77
+ S 52.0540 96.5822 65.4883
78
+ S 51.9564 96.6301 65.4320
79
+ S 51.9055 96.5423 65.2977
80
+ S 51.8461 96.4161 65.2396
81
+ S 51.7233 96.3515 65.3074
82
+ S 51.6010 96.3456 65.3545
83
+ S 51.4285 96.2923 65.3735
84
+ S 51.2903 96.1926 65.2966
85
+ S 51.2358 96.1539 65.1937
86
+ S 51.2541 96.1782 65.1120
87
+ S 51.2506 96.2427 65.0743
88
+ S 51.3429 96.3425 65.0400
89
+ S 51.4703 96.4078 65.1216
90
+ S 51.4990 96.3428 65.2914
91
+ S 51.5978 96.2430 65.4000
92
+ S 51.6637 96.2232 65.4491
93
+ S 51.6910 96.2699 65.5181
94
+ S 51.6794 96.3151 65.5016
95
+ S 51.7033 96.2410 65.4169
96
+ S 51.6925 96.1816 65.3824
97
+ S 51.6013 96.1271 65.3075
98
+ S 51.4808 96.1640 65.2735
99
+ S 51.4072 96.2758 65.2478
100
+ S 51.4528 96.3933 65.1914
101
+ S 51.4529 96.4295 65.2845
102
+ S 51.4672 96.4524 65.3075
103
+ S 51.5089 96.4099 65.2440
104
+ S 51.5157 96.4075 65.1077
105
+ S 51.4772 96.4653 65.0602
106
+ S 51.4208 96.5900 65.1225
107
+ S 51.3441 96.6609 65.2227
108
+ S 51.3872 96.7378 65.2583
109
+ S 51.4767 96.8823 65.1589
110
+ S 51.5044 97.1888 65.0841
111
+ S 51.4742 97.6572 65.0099
112
+ S 51.5248 98.0359 64.8471
113
+ S 51.6326 98.1632 64.5143
114
+ S 51.6517 98.2103 64.2125
115
+ S 51.7044 98.2855 63.9538
116
+ S 51.7202 98.3318 63.6722
117
+ S 51.5901 98.2912 63.3997
118
+ S 51.4309 98.2696 63.1384
119
+ S 51.3696 98.2976 62.9095
120
+ S 51.4069 98.3273 62.7282
121
+ S 51.4205 98.3322 62.7648
122
+ S 51.4395 98.2700 62.8129
123
+ S 51.4673 98.1888 62.7874
124
+ S 51.4883 98.1381 62.7786
125
+ S 51.5410 98.1161 62.7012
126
+ S 51.5868 98.1366 62.6802
127
+ S 51.6645 98.1918 62.7187
128
+ S 51.6680 98.1987 62.7693
129
+ S 51.5656 98.2129 62.7967
130
+ S 51.4649 98.2430 62.7734
131
+ S 51.5036 98.2757 62.7048
132
+ S 51.4447 98.2720 62.6095
133
+ S 51.3551 98.2830 62.4858
134
+ S 51.3522 98.3859 62.4747
135
+ S 51.4624 98.5385 62.4615
136
+ S 51.5507 98.6116 62.3880
137
+ S 51.6693 98.6418 62.2749
138
+ S 51.7430 98.6065 62.1165
139
+ S 51.7718 98.5866 62.1516
140
+ S 51.7560 98.5816 62.2549
141
+ S 51.7154 98.5766 62.3698
142
+ S 51.6701 98.5152 62.4299
143
+ S 51.7528 98.5168 62.3890
144
+ S 51.9156 98.5340 62.3477
145
+ S 51.9564 98.5477 62.2561
146
+ S 51.8884 98.6274 62.2235
147
+ S 51.8162 98.6151 62.2776
148
+ S 51.7723 98.5630 62.4088
149
+ S 51.7355 98.6438 62.5777
150
+ S 51.6815 98.8867 62.6837
151
+ S 51.5229 99.2292 62.6258
152
+ S 51.4871 99.6698 62.4973
153
+ S 51.5165 100.1616 62.4408
154
+ S 51.4004 100.5174 62.3713
155
+ S 51.3412 100.7109 62.2507
156
+ S 51.3420 100.7579 62.1773
157
+ S 51.4168 100.8236 62.1676
158
+ S 51.4821 100.8413 62.2025
159
+ S 51.5402 100.7709 62.1781
160
+ S 51.4907 100.6982 62.0332
161
+ S 51.3967 100.6308 61.8542
162
+ S 51.3362 100.5077 61.7484
163
+ S 51.3385 100.4172 61.7064
164
+ S 51.3827 100.4444 61.7118
165
+ S 51.3763 100.4756 61.5817
166
+ S 51.3549 100.5170 61.4792
167
+ S 51.3758 100.5673 61.3736
168
+ S 51.4015 100.7097 61.2434