Datasets:

ArXiv:
bgalang commited on
Commit
7a6842f
·
verified ·
1 Parent(s): 0630fd6

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 +50 -0
  2. 1clu_ligand_GppNHP_199_dock1/MCpath1.xyz +57 -0
  3. 1clu_ligand_GppNHP_199_dock1/MCpath10.xyz +145 -0
  4. 1clu_ligand_GppNHP_199_dock1/MCpath11.xyz +185 -0
  5. 1clu_ligand_GppNHP_199_dock1/MCpath12.xyz +41 -0
  6. 1clu_ligand_GppNHP_199_dock1/MCpath13.xyz +103 -0
  7. 1clu_ligand_GppNHP_199_dock1/MCpath14.xyz +141 -0
  8. 1clu_ligand_GppNHP_199_dock1/MCpath15.xyz +269 -0
  9. 1clu_ligand_GppNHP_199_dock1/MCpath16.xyz +93 -0
  10. 1clu_ligand_GppNHP_199_dock1/MCpath17.xyz +92 -0
  11. 1clu_ligand_GppNHP_199_dock1/MCpath18.xyz +169 -0
  12. 1clu_ligand_GppNHP_199_dock1/MCpath19.xyz +116 -0
  13. 1clu_ligand_GppNHP_199_dock1/MCpath2.xyz +367 -0
  14. 1clu_ligand_GppNHP_199_dock1/MCpath20.xyz +69 -0
  15. 1clu_ligand_GppNHP_199_dock1/MCpath21.xyz +201 -0
  16. 1clu_ligand_GppNHP_199_dock1/MCpath22.xyz +107 -0
  17. 1clu_ligand_GppNHP_199_dock1/MCpath23.xyz +55 -0
  18. 1clu_ligand_GppNHP_199_dock1/MCpath24.xyz +177 -0
  19. 1clu_ligand_GppNHP_199_dock1/MCpath25.xyz +65 -0
  20. 1clu_ligand_GppNHP_199_dock1/MCpath26.xyz +118 -0
  21. 1clu_ligand_GppNHP_199_dock1/MCpath27.xyz +61 -0
  22. 1clu_ligand_GppNHP_199_dock1/MCpath28.xyz +51 -0
  23. 1clu_ligand_GppNHP_199_dock1/MCpath29.xyz +55 -0
  24. 1clu_ligand_GppNHP_199_dock1/MCpath3.xyz +72 -0
  25. 1clu_ligand_GppNHP_199_dock1/MCpath30.xyz +90 -0
  26. 1clu_ligand_GppNHP_199_dock1/MCpath31.xyz +440 -0
  27. 1clu_ligand_GppNHP_199_dock1/MCpath32.xyz +88 -0
  28. 1clu_ligand_GppNHP_199_dock1/MCpath33.xyz +140 -0
  29. 1clu_ligand_GppNHP_199_dock1/MCpath34.xyz +74 -0
  30. 1clu_ligand_GppNHP_199_dock1/MCpath35.xyz +44 -0
  31. 1clu_ligand_GppNHP_199_dock1/MCpath36.xyz +63 -0
  32. 1clu_ligand_GppNHP_199_dock1/MCpath37.xyz +111 -0
  33. 1clu_ligand_GppNHP_199_dock1/MCpath38.xyz +52 -0
  34. 1clu_ligand_GppNHP_199_dock1/MCpath39.xyz +70 -0
  35. 1clu_ligand_GppNHP_199_dock1/MCpath4.xyz +136 -0
  36. 1clu_ligand_GppNHP_199_dock1/MCpath40.xyz +73 -0
  37. 1clu_ligand_GppNHP_199_dock1/MCpath41.xyz +322 -0
  38. 1clu_ligand_GppNHP_199_dock1/MCpath42.xyz +47 -0
  39. 1clu_ligand_GppNHP_199_dock1/MCpath43.xyz +73 -0
  40. 1clu_ligand_GppNHP_199_dock1/MCpath44.xyz +224 -0
  41. 1clu_ligand_GppNHP_199_dock1/MCpath45.xyz +131 -0
  42. 1clu_ligand_GppNHP_199_dock1/MCpath46.xyz +148 -0
  43. 1clu_ligand_GppNHP_199_dock1/MCpath47.xyz +74 -0
  44. 1clu_ligand_GppNHP_199_dock1/MCpath48.xyz +114 -0
  45. 1clu_ligand_GppNHP_199_dock1/MCpath49.xyz +178 -0
  46. 1clu_ligand_GppNHP_199_dock1/MCpath5.xyz +77 -0
  47. 1clu_ligand_GppNHP_199_dock1/MCpath50.xyz +150 -0
  48. 1clu_ligand_GppNHP_199_dock1/MCpath6.xyz +40 -0
  49. 1clu_ligand_GppNHP_199_dock1/MCpath7.xyz +58 -0
  50. 1clu_ligand_GppNHP_199_dock1/MCpath8.xyz +109 -0
.gitattributes CHANGED
@@ -157,3 +157,53 @@ Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
157
  1clu_ligand_native_198/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
158
  1clu_ligand_native_198/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
159
  1clu_ligand_native_198/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
157
  1clu_ligand_native_198/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
158
  1clu_ligand_native_198/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
159
  1clu_ligand_native_198/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
160
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
161
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
162
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
163
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
164
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
165
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
166
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
167
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
168
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
169
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
170
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
171
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
172
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
173
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
174
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
175
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
176
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
177
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
178
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
179
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
180
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
181
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
182
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
183
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
184
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
185
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
186
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
187
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
188
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
189
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
190
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
191
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
192
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
193
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
194
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
195
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
196
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
197
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
198
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
199
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
200
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
201
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
202
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
203
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
204
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
205
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
206
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
207
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
208
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
209
+ 1clu_ligand_GppNHP_199_dock1/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
1clu_ligand_GppNHP_199_dock1/MCpath1.xyz ADDED
@@ -0,0 +1,57 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 55
2
+ 55
3
+ S 47.8999 55.7515 52.4500
4
+ S 47.9441 55.7639 52.4802
5
+ S 47.8951 55.7731 52.4472
6
+ S 47.9226 55.7999 52.4321
7
+ S 47.9396 55.8833 52.4470
8
+ S 48.0094 55.8916 52.4651
9
+ S 48.0554 55.8727 52.5346
10
+ S 48.0744 55.9329 52.5593
11
+ S 48.0511 56.0005 52.5335
12
+ S 47.9958 55.9737 52.4607
13
+ S 47.9154 56.0015 52.4543
14
+ S 47.9719 55.9960 52.4725
15
+ S 47.9716 55.9389 52.5502
16
+ S 48.0044 55.9280 52.5086
17
+ S 48.0807 55.9257 52.3923
18
+ S 48.0858 55.9698 52.3898
19
+ S 48.1522 56.0438 52.4065
20
+ S 48.2272 56.1431 52.4898
21
+ S 48.2682 56.1653 52.5857
22
+ S 48.2827 56.1571 52.6410
23
+ S 48.1982 56.2214 52.6838
24
+ S 48.1689 56.2180 52.6703
25
+ S 48.2102 56.2229 52.5187
26
+ S 48.1878 56.3270 52.4449
27
+ S 48.2150 56.3205 52.4817
28
+ S 48.2125 56.3279 52.4148
29
+ S 48.2751 56.3996 52.3177
30
+ S 48.3327 56.3484 52.2705
31
+ S 48.3155 56.3896 52.3458
32
+ S 48.2906 56.4533 52.4249
33
+ S 48.3120 56.4343 52.4391
34
+ S 48.2570 56.4199 52.4279
35
+ S 48.2381 56.4430 52.4694
36
+ S 48.2232 56.4825 52.4025
37
+ S 48.2104 56.3961 52.4014
38
+ S 48.1976 56.3008 52.4215
39
+ S 48.2737 56.2676 52.4697
40
+ S 48.3454 56.2606 52.4857
41
+ S 48.4807 56.2802 52.6541
42
+ S 48.6882 56.3487 52.8264
43
+ S 48.8241 56.4523 52.9413
44
+ S 48.9463 56.4500 53.1002
45
+ S 49.0810 56.4183 53.2356
46
+ S 49.3161 56.3046 53.3653
47
+ S 49.4642 56.2343 53.4194
48
+ S 49.5205 56.1696 53.3708
49
+ S 49.6158 56.1336 53.3901
50
+ S 49.6549 56.1405 53.3433
51
+ S 49.7229 56.1493 53.3097
52
+ S 49.7367 56.1478 53.3631
53
+ S 49.6458 56.1220 53.3947
54
+ S 49.5556 56.0726 53.4675
55
+ S 49.4628 56.0560 53.6748
56
+ S 49.4576 56.1220 53.7694
57
+ S 49.4232 56.2963 53.8881
1clu_ligand_GppNHP_199_dock1/MCpath10.xyz ADDED
@@ -0,0 +1,145 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 143
2
+ 143
3
+ S 48.2394 55.9483 52.5378
4
+ S 48.1697 55.9248 52.5129
5
+ S 48.1827 55.9444 52.4663
6
+ S 48.2722 56.0277 52.4425
7
+ S 48.2996 56.0935 52.4604
8
+ S 48.2968 56.0698 52.4850
9
+ S 48.4001 56.0872 52.4859
10
+ S 48.4218 56.1503 52.4463
11
+ S 48.4448 56.1519 52.4867
12
+ S 48.4404 56.2218 52.5126
13
+ S 48.4530 56.1883 52.5415
14
+ S 48.3900 56.1520 52.5541
15
+ S 48.3584 56.0713 52.5592
16
+ S 48.3810 56.0779 52.5715
17
+ S 48.3868 56.0332 52.6383
18
+ S 48.4247 56.0083 52.7022
19
+ S 48.5586 56.0596 52.7185
20
+ S 48.7368 56.1827 52.6870
21
+ S 48.8189 56.2528 52.6980
22
+ S 48.9046 56.1848 52.7166
23
+ S 49.0472 56.1390 52.7858
24
+ S 49.1179 56.0779 52.8587
25
+ S 49.1425 55.9383 52.9672
26
+ S 49.1368 55.8225 53.0409
27
+ S 49.1042 55.7973 53.0462
28
+ S 49.1384 55.8955 53.0794
29
+ S 49.1798 56.0580 53.1947
30
+ S 49.3361 56.2110 53.2697
31
+ S 49.3079 56.2713 53.3432
32
+ S 49.2315 56.3640 53.4362
33
+ S 49.2489 56.4059 53.4822
34
+ S 49.2279 56.3875 53.4840
35
+ S 49.2075 56.4020 53.4192
36
+ S 49.2629 56.4371 53.3734
37
+ S 49.3121 56.4564 53.3899
38
+ S 49.4236 56.4976 53.3850
39
+ S 49.6663 56.4569 53.3717
40
+ S 49.8029 56.3550 53.4597
41
+ S 49.9154 56.2951 53.4892
42
+ S 49.9031 56.1880 53.4212
43
+ S 49.9005 56.1104 53.3704
44
+ S 49.9334 56.1535 53.2735
45
+ S 49.9238 56.1298 53.2671
46
+ S 49.9313 56.0569 53.2752
47
+ S 49.9083 56.0860 53.2970
48
+ S 49.9296 56.0869 53.2433
49
+ S 50.0809 56.0847 53.1770
50
+ S 50.1641 56.0504 53.1292
51
+ S 50.3038 56.1687 53.0682
52
+ S 50.4571 56.2077 53.1610
53
+ S 50.5036 56.1698 53.2729
54
+ S 50.5286 56.1999 53.3114
55
+ S 50.5775 56.2240 53.3633
56
+ S 50.5630 56.2724 53.4012
57
+ S 50.6009 56.4149 53.3454
58
+ S 50.5306 56.4983 53.3430
59
+ S 50.4939 56.5495 53.4161
60
+ S 50.5092 56.5406 53.5147
61
+ S 50.5525 56.5107 53.5580
62
+ S 50.6023 56.4292 53.5469
63
+ S 50.6075 56.4328 53.6101
64
+ S 50.6928 56.3063 53.5462
65
+ S 50.7506 56.2020 53.5589
66
+ S 50.7655 56.1340 53.5624
67
+ S 50.8457 56.1114 53.4989
68
+ S 50.9427 56.0712 53.4878
69
+ S 51.0023 56.0556 53.4223
70
+ S 51.0801 56.0753 53.3573
71
+ S 51.1818 56.0271 53.2826
72
+ S 51.2296 56.0357 53.2592
73
+ S 51.2514 56.0883 53.1811
74
+ S 51.3068 56.1483 53.1677
75
+ S 51.3811 56.2547 53.2343
76
+ S 51.4378 56.3246 53.4173
77
+ S 51.5079 56.3782 53.4839
78
+ S 51.5396 56.3922 53.4342
79
+ S 51.5549 56.2617 53.4241
80
+ S 51.5907 56.2730 53.4062
81
+ S 51.7006 56.3107 53.3605
82
+ S 51.8558 56.3079 53.3819
83
+ S 51.9335 56.2661 53.4553
84
+ S 51.9602 56.3303 53.4426
85
+ S 51.9545 56.4313 53.4318
86
+ S 51.9983 56.4234 53.3991
87
+ S 52.0962 56.4075 53.4055
88
+ S 52.1349 56.3801 53.4110
89
+ S 52.1006 56.3442 53.3522
90
+ S 52.1156 56.2856 53.3752
91
+ S 52.1183 56.1204 53.4176
92
+ S 52.1466 55.9902 53.4814
93
+ S 52.1931 55.9807 53.5011
94
+ S 52.2684 55.9269 53.5775
95
+ S 52.3977 55.9225 53.6226
96
+ S 52.4101 55.8654 53.6873
97
+ S 52.4617 55.8849 53.6325
98
+ S 52.6266 55.9516 53.7463
99
+ S 52.7750 56.0283 53.7361
100
+ S 52.8198 56.0259 53.7473
101
+ S 52.8195 55.9386 53.7668
102
+ S 52.7953 55.9181 53.7363
103
+ S 52.7643 55.9906 53.7358
104
+ S 52.7474 56.0147 53.6745
105
+ S 52.7836 56.0638 53.6790
106
+ S 52.8210 56.0902 53.6242
107
+ S 52.8631 56.1417 53.6481
108
+ S 52.9053 56.1857 53.6877
109
+ S 52.8582 56.2204 53.5534
110
+ S 52.7508 56.2066 53.4692
111
+ S 52.6267 56.1518 53.5234
112
+ S 52.6075 56.1269 53.4630
113
+ S 52.5858 56.1105 53.5205
114
+ S 52.6837 56.1850 53.4993
115
+ S 52.7256 56.2629 53.5535
116
+ S 52.7490 56.4157 53.5677
117
+ S 52.7321 56.5800 53.5014
118
+ S 52.7305 56.6740 53.4549
119
+ S 52.7937 56.7368 53.3944
120
+ S 52.8633 56.7572 53.3344
121
+ S 52.8835 56.7375 53.2960
122
+ S 52.9423 56.7724 53.1668
123
+ S 52.8841 56.7669 53.0990
124
+ S 52.8362 56.7746 53.0817
125
+ S 52.7255 56.7565 53.1068
126
+ S 52.6062 56.9577 53.0821
127
+ S 52.5474 57.2535 53.1323
128
+ S 52.4898 57.5023 53.1764
129
+ S 52.4299 57.7941 53.3350
130
+ S 52.2824 57.9404 53.3881
131
+ S 52.0663 58.0362 53.4823
132
+ S 51.8347 58.1005 53.6279
133
+ S 51.6793 58.0019 53.6822
134
+ S 51.6135 57.9521 53.7263
135
+ S 51.4815 57.9670 53.6834
136
+ S 51.3821 57.8897 53.6729
137
+ S 51.3272 57.8100 53.6888
138
+ S 51.2897 57.7364 53.8328
139
+ S 51.2540 57.6902 53.9816
140
+ S 51.1928 57.6941 54.0287
141
+ S 51.1880 57.6133 54.1586
142
+ S 51.1994 57.5775 54.2523
143
+ S 51.0983 57.6434 54.3846
144
+ S 51.0512 57.6582 54.6109
145
+ S 51.0061 57.6144 54.8307
1clu_ligand_GppNHP_199_dock1/MCpath11.xyz ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 183
2
+ 183
3
+ S 47.9134 55.7147 52.3584
4
+ S 47.9299 55.8126 52.3308
5
+ S 47.8843 55.9122 52.3406
6
+ S 47.9449 55.8728 52.4119
7
+ S 47.9588 55.8826 52.4771
8
+ S 47.9590 55.9409 52.5545
9
+ S 47.9744 55.9736 52.5249
10
+ S 47.9890 55.9730 52.4357
11
+ S 48.0417 56.0217 52.4518
12
+ S 48.0763 56.0648 52.4057
13
+ S 48.1962 56.0728 52.4045
14
+ S 48.2695 56.0757 52.4146
15
+ S 48.3797 56.0754 52.4651
16
+ S 48.4608 56.1541 52.5197
17
+ S 48.5358 56.2351 52.5319
18
+ S 48.5385 56.3198 52.5285
19
+ S 48.5040 56.3509 52.5549
20
+ S 48.4728 56.3023 52.5982
21
+ S 48.3982 56.2183 52.5536
22
+ S 48.3587 56.1763 52.5500
23
+ S 48.3197 56.1835 52.6058
24
+ S 48.3449 56.1640 52.6130
25
+ S 48.4496 56.1629 52.6347
26
+ S 48.4938 56.1641 52.6999
27
+ S 48.5440 56.1553 52.7358
28
+ S 48.5791 56.1679 52.7197
29
+ S 48.5346 56.1016 52.6942
30
+ S 48.4985 56.1598 52.6195
31
+ S 48.4965 56.1918 52.7133
32
+ S 48.5877 56.0975 52.6955
33
+ S 48.6232 56.0519 52.7424
34
+ S 48.5620 56.0189 52.7089
35
+ S 48.5695 56.0384 52.7121
36
+ S 48.6799 56.0867 52.7089
37
+ S 48.7364 56.1423 52.6500
38
+ S 48.6731 56.2477 52.6872
39
+ S 48.5850 56.3013 52.6560
40
+ S 48.5321 56.2733 52.6064
41
+ S 48.4614 56.2466 52.5399
42
+ S 48.4482 56.1596 52.5648
43
+ S 48.4906 56.0809 52.6456
44
+ S 48.4600 56.1074 52.7111
45
+ S 48.4578 56.1580 52.7122
46
+ S 48.5287 56.2260 52.6851
47
+ S 48.6477 56.2390 52.6257
48
+ S 48.6835 56.2306 52.5820
49
+ S 48.6565 56.2105 52.5634
50
+ S 48.6361 56.1139 52.4805
51
+ S 48.6385 56.1833 52.3663
52
+ S 48.6103 56.2882 52.3614
53
+ S 48.5754 56.3993 52.3326
54
+ S 48.4948 56.4500 52.3648
55
+ S 48.4945 56.4948 52.3117
56
+ S 48.4607 56.4320 52.3299
57
+ S 48.4517 56.4346 52.2964
58
+ S 48.4701 56.3588 52.2877
59
+ S 48.5287 56.3086 52.2461
60
+ S 48.5452 56.3394 52.1829
61
+ S 48.5461 56.4723 52.1766
62
+ S 48.5502 56.5764 52.2604
63
+ S 48.4421 56.6510 52.3553
64
+ S 48.4019 56.6157 52.4741
65
+ S 48.4414 56.5884 52.5030
66
+ S 48.4807 56.5310 52.5840
67
+ S 48.5497 56.4855 52.6655
68
+ S 48.6094 56.4299 52.5932
69
+ S 48.5795 56.3718 52.6043
70
+ S 48.5727 56.3422 52.5381
71
+ S 48.6155 56.3933 52.4320
72
+ S 48.5841 56.4032 52.3743
73
+ S 48.4784 56.4458 52.3394
74
+ S 48.4500 56.5574 52.2412
75
+ S 48.5261 56.6850 52.2200
76
+ S 48.5873 56.8808 52.3565
77
+ S 48.5473 57.1349 52.5392
78
+ S 48.5477 57.2563 52.6714
79
+ S 48.5024 57.5282 52.7285
80
+ S 48.3707 57.8004 52.7834
81
+ S 48.1838 57.7883 52.8273
82
+ S 48.1234 57.6674 52.8004
83
+ S 48.1120 57.6982 52.6979
84
+ S 48.1316 57.6891 52.6644
85
+ S 48.2325 57.7588 52.6863
86
+ S 48.4185 57.7686 52.5876
87
+ S 48.6007 57.7110 52.5361
88
+ S 48.7463 57.7970 52.5655
89
+ S 48.7941 57.8755 52.7007
90
+ S 48.7984 57.8909 52.7150
91
+ S 48.8060 57.8816 52.7965
92
+ S 48.8224 57.8915 52.8645
93
+ S 48.9022 57.8019 52.8685
94
+ S 49.0432 57.6697 52.8887
95
+ S 49.2045 57.6527 53.0283
96
+ S 49.4249 57.6939 53.2683
97
+ S 49.5667 57.7275 53.4154
98
+ S 49.7369 57.7325 53.4941
99
+ S 49.8610 57.7624 53.4715
100
+ S 49.8830 57.7249 53.4152
101
+ S 49.8974 57.6134 53.4354
102
+ S 49.9723 57.4261 53.4252
103
+ S 50.0400 57.2331 53.4227
104
+ S 50.1153 57.0483 53.4127
105
+ S 50.1447 56.8906 53.3298
106
+ S 50.2351 56.8085 53.3318
107
+ S 50.3356 56.7337 53.3573
108
+ S 50.3785 56.7693 53.3953
109
+ S 50.4961 56.7998 53.4622
110
+ S 50.5831 56.8074 53.4871
111
+ S 50.6224 56.8366 53.5120
112
+ S 50.6715 56.8375 53.5881
113
+ S 50.7425 56.8537 53.6850
114
+ S 50.7601 56.8131 53.7712
115
+ S 50.8293 56.8479 53.7473
116
+ S 50.9090 56.8349 53.7223
117
+ S 50.9307 56.7240 53.7188
118
+ S 51.0148 56.5916 53.7673
119
+ S 51.0372 56.4460 53.8189
120
+ S 51.0124 56.3565 53.7009
121
+ S 51.0363 56.3181 53.6119
122
+ S 50.9418 56.3230 53.5549
123
+ S 50.7894 56.2578 53.5070
124
+ S 50.6143 56.1058 53.5326
125
+ S 50.5630 55.9365 53.4823
126
+ S 50.5008 55.8373 53.4182
127
+ S 50.4868 55.8473 53.5535
128
+ S 50.5564 55.8972 53.4431
129
+ S 50.6267 55.9434 53.4735
130
+ S 50.6161 55.9460 53.5847
131
+ S 50.6711 55.9420 53.5456
132
+ S 50.8253 55.9545 53.5674
133
+ S 51.0298 55.9514 53.5456
134
+ S 51.1786 56.1088 53.4861
135
+ S 51.3049 56.1973 53.3883
136
+ S 51.2467 56.2247 53.3433
137
+ S 51.1554 56.2359 53.3228
138
+ S 51.0396 56.2822 53.4116
139
+ S 50.9418 56.3908 53.4379
140
+ S 50.8601 56.5724 53.4880
141
+ S 50.8390 56.6399 53.4276
142
+ S 50.8508 56.5780 53.3013
143
+ S 50.9409 56.5720 53.2168
144
+ S 50.9356 56.5736 53.1131
145
+ S 50.9788 56.5121 53.1159
146
+ S 51.0397 56.4403 53.1415
147
+ S 51.0862 56.4086 53.1982
148
+ S 51.2094 56.4674 53.2658
149
+ S 51.2775 56.5051 53.3435
150
+ S 51.3104 56.4882 53.3413
151
+ S 51.4011 56.4500 53.3732
152
+ S 51.5053 56.4313 53.4108
153
+ S 51.4672 56.4732 53.4353
154
+ S 51.5083 56.4227 53.5955
155
+ S 51.5641 56.4909 53.6207
156
+ S 51.6364 56.5008 53.5474
157
+ S 51.7457 56.4721 53.5781
158
+ S 51.8165 56.3845 53.6175
159
+ S 51.8794 56.4058 53.6684
160
+ S 52.0135 56.4800 53.7134
161
+ S 52.0634 56.5222 53.7417
162
+ S 52.1021 56.5496 53.6583
163
+ S 52.2625 56.6039 53.5370
164
+ S 52.3594 56.7060 53.4637
165
+ S 52.4205 56.8006 53.5007
166
+ S 52.3873 57.0332 53.4941
167
+ S 52.3789 57.2170 53.5072
168
+ S 52.3295 57.3788 53.4914
169
+ S 52.2530 57.5821 53.5167
170
+ S 52.2040 57.7057 53.6045
171
+ S 52.2589 57.7904 53.6761
172
+ S 52.2185 57.8888 53.5955
173
+ S 52.1518 57.9656 53.6131
174
+ S 52.0193 57.9886 53.6564
175
+ S 51.8657 57.9813 53.6557
176
+ S 51.7093 57.8403 53.7197
177
+ S 51.5265 57.7912 53.7350
178
+ S 51.3262 57.8294 53.7173
179
+ S 51.0986 57.8878 53.7061
180
+ S 50.9414 57.9857 53.7405
181
+ S 50.9276 58.1058 53.7887
182
+ S 50.9305 58.1466 53.8441
183
+ S 50.8729 58.2192 53.8653
184
+ S 50.8031 58.1086 53.9361
185
+ S 50.7620 58.2014 54.0182
1clu_ligand_GppNHP_199_dock1/MCpath12.xyz ADDED
@@ -0,0 +1,41 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 39
2
+ 39
3
+ S 47.9629 55.7798 52.3283
4
+ S 47.9616 55.7908 52.4041
5
+ S 47.9705 55.8253 52.3805
6
+ S 47.9491 55.8538 52.3396
7
+ S 47.9684 55.8981 52.2917
8
+ S 47.9698 55.9726 52.2639
9
+ S 47.8783 55.9229 52.2579
10
+ S 47.8045 55.8489 52.3376
11
+ S 47.7760 55.9315 52.4319
12
+ S 47.8072 55.9692 52.4954
13
+ S 47.7873 55.9003 52.4533
14
+ S 47.8148 55.9319 52.5158
15
+ S 47.8558 55.9347 52.6309
16
+ S 47.8609 55.9240 52.6496
17
+ S 47.9445 55.9209 52.5976
18
+ S 48.0172 55.9590 52.5586
19
+ S 48.0871 56.0033 52.4826
20
+ S 48.1632 56.0590 52.3986
21
+ S 48.3088 56.1560 52.4589
22
+ S 48.4222 56.1857 52.5713
23
+ S 48.4791 56.2091 52.6311
24
+ S 48.4095 56.1501 52.6941
25
+ S 48.3585 56.1865 52.7235
26
+ S 48.4182 56.2104 52.6910
27
+ S 48.3942 56.1978 52.7011
28
+ S 48.3878 56.2460 52.7096
29
+ S 48.4831 56.2884 52.7569
30
+ S 48.5948 56.2933 52.7838
31
+ S 48.6931 56.3771 52.8030
32
+ S 48.7719 56.4758 52.8027
33
+ S 48.8201 56.4509 52.8638
34
+ S 48.8305 56.3715 52.9192
35
+ S 48.7859 56.3700 52.9821
36
+ S 48.7223 56.3226 53.1090
37
+ S 48.6935 56.3883 53.2435
38
+ S 48.6447 56.4359 53.4747
39
+ S 48.6410 56.3271 53.6774
40
+ S 48.6714 56.3354 53.7837
41
+ S 48.7285 56.2805 53.8889
1clu_ligand_GppNHP_199_dock1/MCpath13.xyz ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 101
2
+ 101
3
+ S 48.0922 55.7234 52.3120
4
+ S 48.0923 55.8157 52.3454
5
+ S 48.0754 55.8666 52.3246
6
+ S 48.0475 55.8625 52.3383
7
+ S 48.0625 55.8635 52.3061
8
+ S 48.0616 55.8755 52.3321
9
+ S 48.0556 55.8969 52.3183
10
+ S 48.0441 55.9168 52.3416
11
+ S 48.0620 55.8949 52.4129
12
+ S 48.1016 55.9362 52.4388
13
+ S 48.1751 56.0352 52.4513
14
+ S 48.2770 56.1197 52.4735
15
+ S 48.3992 56.2609 52.4742
16
+ S 48.4778 56.2551 52.4568
17
+ S 48.5159 56.1672 52.4657
18
+ S 48.4493 55.9979 52.5148
19
+ S 48.4145 55.9593 52.4470
20
+ S 48.4209 56.0670 52.4726
21
+ S 48.3334 56.1792 52.4579
22
+ S 48.2706 56.2064 52.4816
23
+ S 48.3833 56.2242 52.5991
24
+ S 48.4749 56.3173 52.7043
25
+ S 48.5195 56.3926 52.7224
26
+ S 48.5489 56.3310 52.6880
27
+ S 48.5490 56.2710 52.6739
28
+ S 48.5664 56.2949 52.6518
29
+ S 48.5746 56.3061 52.7053
30
+ S 48.5941 56.3708 52.7252
31
+ S 48.5481 56.3356 52.7856
32
+ S 48.4897 56.3367 52.9306
33
+ S 48.5203 56.3123 53.1418
34
+ S 48.5734 56.3267 53.2854
35
+ S 48.6776 56.3388 53.4162
36
+ S 48.7911 56.3851 53.5426
37
+ S 48.8575 56.3993 53.7212
38
+ S 48.9717 56.3718 53.7816
39
+ S 48.9913 56.2806 53.8144
40
+ S 49.1290 56.1994 53.8093
41
+ S 49.2707 56.1672 53.6606
42
+ S 49.3853 56.1353 53.5150
43
+ S 49.4352 56.0563 53.4106
44
+ S 49.5366 56.1093 53.2895
45
+ S 49.6715 56.2092 53.2657
46
+ S 49.7346 56.3101 53.2814
47
+ S 49.7541 56.3132 53.3367
48
+ S 49.8473 56.3210 53.3350
49
+ S 49.8880 56.3269 53.3264
50
+ S 49.9221 56.3585 53.2995
51
+ S 49.9780 56.4116 53.2397
52
+ S 50.0576 56.4069 53.2350
53
+ S 50.1255 56.3657 53.2630
54
+ S 50.0766 56.3508 53.2899
55
+ S 50.0065 56.2670 53.3069
56
+ S 49.9698 56.1403 53.3043
57
+ S 49.9061 56.0741 53.4358
58
+ S 49.8199 56.0657 53.4469
59
+ S 49.7580 56.1170 53.3632
60
+ S 49.7360 56.1673 53.3236
61
+ S 49.7459 56.2664 53.3445
62
+ S 49.7999 56.3278 53.3874
63
+ S 49.8593 56.3936 53.3582
64
+ S 49.9850 56.4168 53.2418
65
+ S 50.1351 56.4246 53.1551
66
+ S 50.2128 56.3160 53.2145
67
+ S 50.2431 56.3127 53.2378
68
+ S 50.3096 56.3384 53.2775
69
+ S 50.3147 56.2714 53.2540
70
+ S 50.2974 56.1751 53.3677
71
+ S 50.2227 56.1519 53.4645
72
+ S 50.2231 56.1310 53.5113
73
+ S 50.2518 56.2254 53.5043
74
+ S 50.3695 56.3448 53.4696
75
+ S 50.5928 56.4092 53.5656
76
+ S 50.7256 56.5390 53.5286
77
+ S 50.8736 56.4937 53.5348
78
+ S 50.9640 56.5035 53.5093
79
+ S 51.0449 56.4375 53.5034
80
+ S 51.1290 56.4913 53.4858
81
+ S 51.1463 56.5266 53.4942
82
+ S 51.1849 56.5564 53.5534
83
+ S 51.2349 56.5561 53.4775
84
+ S 51.2825 56.4904 53.4772
85
+ S 51.2568 56.4667 53.5549
86
+ S 51.2935 56.3998 53.5703
87
+ S 51.3285 56.2796 53.5733
88
+ S 51.4169 56.2257 53.6493
89
+ S 51.4517 56.1888 53.6607
90
+ S 51.5024 56.2812 53.7090
91
+ S 51.5897 56.4289 53.7508
92
+ S 51.6564 56.4762 53.8640
93
+ S 51.7098 56.5024 54.1726
94
+ S 51.7343 56.5745 54.3804
95
+ S 51.6707 56.6513 54.5740
96
+ S 51.7072 56.7649 54.6010
97
+ S 51.6744 56.8269 54.6268
98
+ S 51.6083 56.8851 54.6924
99
+ S 51.4606 57.0323 54.7306
100
+ S 51.3332 57.1411 54.7592
101
+ S 51.2408 57.3129 54.6969
102
+ S 51.2392 57.4881 54.7649
103
+ S 51.2343 57.5156 54.8707
1clu_ligand_GppNHP_199_dock1/MCpath14.xyz ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 139
2
+ 139
3
+ S 47.8987 55.6765 52.2591
4
+ S 48.0342 55.6557 52.3210
5
+ S 48.1699 55.6558 52.3582
6
+ S 48.3241 55.6730 52.3536
7
+ S 48.3700 55.6848 52.3385
8
+ S 48.4044 55.6472 52.3434
9
+ S 48.4247 55.6120 52.3510
10
+ S 48.4344 55.5264 52.3691
11
+ S 48.3626 55.4697 52.3631
12
+ S 48.2865 55.4980 52.3608
13
+ S 48.2153 55.6020 52.3113
14
+ S 48.1889 55.5745 52.3455
15
+ S 48.2690 55.5042 52.3695
16
+ S 48.4437 55.4186 52.4344
17
+ S 48.5525 55.4497 52.5221
18
+ S 48.6026 55.4506 52.5607
19
+ S 48.5400 55.4640 52.5853
20
+ S 48.5321 55.5875 52.6104
21
+ S 48.4481 55.6367 52.6644
22
+ S 48.4004 55.6663 52.7149
23
+ S 48.4683 55.7111 52.6571
24
+ S 48.4504 55.6673 52.5787
25
+ S 48.4194 55.6978 52.5886
26
+ S 48.4129 55.6657 52.5067
27
+ S 48.4019 55.6737 52.3930
28
+ S 48.3820 55.5912 52.3098
29
+ S 48.3427 55.4799 52.2396
30
+ S 48.3710 55.4250 52.1748
31
+ S 48.4991 55.4702 52.2627
32
+ S 48.5421 55.5002 52.3080
33
+ S 48.6400 55.4630 52.4314
34
+ S 48.7268 55.3783 52.5545
35
+ S 48.8178 55.3680 52.6001
36
+ S 48.7817 55.4473 52.6393
37
+ S 48.8242 55.4360 52.6492
38
+ S 48.8908 55.4530 52.6390
39
+ S 49.0087 55.4687 52.6157
40
+ S 49.2077 55.6013 52.5717
41
+ S 49.3429 55.6769 52.5675
42
+ S 49.4432 55.7069 52.6014
43
+ S 49.5896 55.7214 52.6599
44
+ S 49.7711 55.6845 52.7672
45
+ S 49.9131 55.6687 52.8172
46
+ S 49.8996 55.7022 52.8081
47
+ S 49.8514 55.7879 52.7955
48
+ S 49.7119 55.9408 52.8403
49
+ S 49.6035 56.1219 52.7983
50
+ S 49.5385 56.3134 52.9429
51
+ S 49.5202 56.4170 53.1537
52
+ S 49.5136 56.4224 53.2882
53
+ S 49.5239 56.3646 53.4002
54
+ S 49.5466 56.3036 53.4297
55
+ S 49.5251 56.3663 53.5492
56
+ S 49.4666 56.3974 53.6044
57
+ S 49.4238 56.3861 53.6390
58
+ S 49.4055 56.3734 53.6255
59
+ S 49.3568 56.3823 53.6930
60
+ S 49.4252 56.3688 53.7459
61
+ S 49.5297 56.3566 53.7000
62
+ S 49.6108 56.3753 53.6549
63
+ S 49.5053 56.3798 53.6111
64
+ S 49.3130 56.4939 53.5656
65
+ S 49.2935 56.6190 53.4074
66
+ S 49.3767 56.7182 53.3389
67
+ S 49.4572 56.8074 53.2963
68
+ S 49.4557 56.8269 53.2283
69
+ S 49.4608 56.8349 53.0512
70
+ S 49.4443 56.9046 52.8353
71
+ S 49.4128 56.9709 52.7024
72
+ S 49.3731 56.9939 52.5605
73
+ S 49.3746 56.9614 52.5141
74
+ S 49.4385 56.9291 52.4683
75
+ S 49.4645 56.8574 52.4828
76
+ S 49.4692 56.8095 52.5037
77
+ S 49.4519 56.8106 52.5187
78
+ S 49.3328 56.9412 52.4548
79
+ S 49.3573 57.0011 52.3647
80
+ S 49.4183 57.1502 52.3428
81
+ S 49.3646 57.2577 52.4525
82
+ S 49.3747 57.3647 52.4794
83
+ S 49.3063 57.4087 52.5700
84
+ S 49.3397 57.4485 52.5609
85
+ S 49.5202 57.4392 52.5100
86
+ S 49.5490 57.4619 52.4570
87
+ S 49.4369 57.4783 52.4937
88
+ S 49.3821 57.5252 52.5297
89
+ S 49.3647 57.5536 52.6553
90
+ S 49.4343 57.5745 52.7420
91
+ S 49.4716 57.5770 52.6804
92
+ S 49.4928 57.4282 52.7065
93
+ S 49.4677 57.2778 52.6247
94
+ S 49.4803 57.2009 52.5345
95
+ S 49.4924 57.1362 52.4658
96
+ S 49.4558 57.1551 52.4618
97
+ S 49.3803 57.2033 52.5157
98
+ S 49.3235 57.2247 52.5945
99
+ S 49.4121 57.3411 52.6148
100
+ S 49.4972 57.4049 52.7217
101
+ S 49.5162 57.4386 52.7288
102
+ S 49.5824 57.4362 52.7082
103
+ S 49.5594 57.5725 52.6567
104
+ S 49.5643 57.6439 52.6843
105
+ S 49.6474 57.7196 52.7458
106
+ S 49.6743 57.8598 52.7987
107
+ S 49.6736 57.9573 52.7879
108
+ S 49.6668 58.1096 52.7462
109
+ S 49.6297 58.2556 52.7571
110
+ S 49.6296 58.3217 52.7124
111
+ S 49.5322 58.3199 52.6679
112
+ S 49.5105 58.4196 52.6518
113
+ S 49.4869 58.6059 52.6375
114
+ S 49.4544 58.7225 52.6610
115
+ S 49.4438 58.6706 52.7374
116
+ S 49.4281 58.7149 52.7978
117
+ S 49.5159 58.6178 52.8163
118
+ S 49.5752 58.5361 52.7787
119
+ S 49.6296 58.5475 52.6779
120
+ S 49.5963 58.5436 52.6466
121
+ S 49.5746 58.4882 52.6594
122
+ S 49.5415 58.5030 52.6240
123
+ S 49.4448 58.4571 52.5649
124
+ S 49.3551 58.4314 52.5343
125
+ S 49.1887 58.5357 52.4606
126
+ S 49.1461 58.6122 52.4416
127
+ S 49.1960 58.7059 52.4516
128
+ S 49.1626 58.7088 52.4702
129
+ S 49.1699 58.7453 52.5352
130
+ S 49.1857 58.8269 52.5914
131
+ S 49.1641 58.9767 52.6455
132
+ S 49.0537 59.1081 52.7606
133
+ S 49.1137 59.2273 52.9738
134
+ S 49.1168 59.1858 53.1070
135
+ S 49.0970 59.0726 53.2642
136
+ S 49.1892 59.0400 53.4644
137
+ S 49.2191 58.9516 53.6093
138
+ S 49.2122 58.9460 53.6633
139
+ S 49.2919 59.0686 53.7238
140
+ S 49.3228 59.2123 53.8016
141
+ S 49.3377 59.3256 53.8841
1clu_ligand_GppNHP_199_dock1/MCpath15.xyz ADDED
@@ -0,0 +1,269 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 267
2
+ 267
3
+ S 47.9170 55.8608 52.3845
4
+ S 47.8951 55.7831 52.3905
5
+ S 47.9333 55.7903 52.4536
6
+ S 47.9427 55.8338 52.4849
7
+ S 47.9246 55.8616 52.4345
8
+ S 47.9427 55.8654 52.4227
9
+ S 47.9636 55.9292 52.4406
10
+ S 48.0969 55.9247 52.5392
11
+ S 48.1433 55.8918 52.5882
12
+ S 48.2527 55.8169 52.6328
13
+ S 48.3002 55.7707 52.6407
14
+ S 48.3470 55.7942 52.6077
15
+ S 48.3497 55.9311 52.6300
16
+ S 48.3243 55.9980 52.6032
17
+ S 48.2998 56.0335 52.5126
18
+ S 48.3024 56.0111 52.4479
19
+ S 48.3470 56.1394 52.3791
20
+ S 48.4243 56.1718 52.3690
21
+ S 48.5616 56.2142 52.4132
22
+ S 48.5224 56.1946 52.4965
23
+ S 48.4619 56.0971 52.5044
24
+ S 48.4407 56.0197 52.5745
25
+ S 48.3265 56.0227 52.5805
26
+ S 48.3105 56.0124 52.5576
27
+ S 48.3477 56.0978 52.5063
28
+ S 48.3535 56.0447 52.4212
29
+ S 48.4082 56.0389 52.3549
30
+ S 48.4854 56.1116 52.3592
31
+ S 48.5346 56.1965 52.4166
32
+ S 48.5725 56.2518 52.4190
33
+ S 48.5448 56.2236 52.4350
34
+ S 48.5832 56.2167 52.3202
35
+ S 48.6984 56.2140 52.3411
36
+ S 48.7904 56.2150 52.3770
37
+ S 48.8270 56.2573 52.4423
38
+ S 48.8535 56.4038 52.4622
39
+ S 48.9401 56.4219 52.5757
40
+ S 49.0529 56.4802 52.6679
41
+ S 49.0990 56.4208 52.7227
42
+ S 49.0956 56.3898 52.7708
43
+ S 49.1235 56.3605 52.8545
44
+ S 49.2008 56.3429 52.9933
45
+ S 49.3598 56.3407 53.0589
46
+ S 49.3653 56.3764 53.1735
47
+ S 49.4110 56.3599 53.2577
48
+ S 49.4239 56.3347 53.3348
49
+ S 49.4026 56.2917 53.3308
50
+ S 49.3965 56.3197 53.4483
51
+ S 49.4864 56.3422 53.5321
52
+ S 49.4222 56.3342 53.5835
53
+ S 49.3146 56.3554 53.6248
54
+ S 49.2849 56.3588 53.6044
55
+ S 49.3347 56.3689 53.5653
56
+ S 49.3412 56.3991 53.5123
57
+ S 49.3809 56.4342 53.4078
58
+ S 49.4678 56.4444 53.4186
59
+ S 49.5591 56.3640 53.3943
60
+ S 49.6008 56.3584 53.5071
61
+ S 49.5983 56.3705 53.5596
62
+ S 49.6420 56.2922 53.6271
63
+ S 49.6285 56.3026 53.7106
64
+ S 49.5945 56.3267 53.7353
65
+ S 49.5092 56.3916 53.6638
66
+ S 49.5115 56.4995 53.5814
67
+ S 49.4419 56.6573 53.4909
68
+ S 49.3771 56.6686 53.4791
69
+ S 49.3306 56.6503 53.5657
70
+ S 49.4219 56.6681 53.5173
71
+ S 49.5221 56.6306 53.6091
72
+ S 49.6181 56.6004 53.7453
73
+ S 49.7680 56.5432 53.7580
74
+ S 49.8602 56.4774 53.7310
75
+ S 50.0176 56.4630 53.6329
76
+ S 50.1776 56.4694 53.5105
77
+ S 50.3644 56.4821 53.4876
78
+ S 50.4461 56.5455 53.4217
79
+ S 50.5393 56.5381 53.3935
80
+ S 50.5225 56.4703 53.3893
81
+ S 50.5172 56.5223 53.3369
82
+ S 50.4677 56.4631 53.3349
83
+ S 50.4423 56.4279 53.3778
84
+ S 50.4345 56.4902 53.4101
85
+ S 50.4896 56.5016 53.4720
86
+ S 50.5986 56.5578 53.4506
87
+ S 50.7658 56.5932 53.5042
88
+ S 50.8034 56.6182 53.4332
89
+ S 50.7082 56.6827 53.5036
90
+ S 50.6238 56.6845 53.5994
91
+ S 50.6818 56.6571 53.6143
92
+ S 50.7912 56.6550 53.5610
93
+ S 50.8314 56.6545 53.5674
94
+ S 50.8112 56.6634 53.5239
95
+ S 50.8245 56.5830 53.4958
96
+ S 50.7652 56.5650 53.4369
97
+ S 50.7668 56.5601 53.3619
98
+ S 50.7068 56.5896 53.3641
99
+ S 50.7442 56.6252 53.4003
100
+ S 50.7921 56.5966 53.4284
101
+ S 50.9372 56.5954 53.4015
102
+ S 51.0591 56.6448 53.4481
103
+ S 51.1438 56.6326 53.5305
104
+ S 51.2997 56.6208 53.5682
105
+ S 51.4741 56.4886 53.6098
106
+ S 51.5977 56.3516 53.6739
107
+ S 51.5940 56.2005 53.7473
108
+ S 51.6133 56.0839 53.8028
109
+ S 51.7453 56.0914 53.6349
110
+ S 51.9198 56.0842 53.5495
111
+ S 51.9928 56.1033 53.5260
112
+ S 52.0194 56.1543 53.4373
113
+ S 51.9452 56.0774 53.5223
114
+ S 51.9516 56.0557 53.5171
115
+ S 52.0032 56.1718 53.4640
116
+ S 51.9919 56.1991 53.3487
117
+ S 51.9600 56.2371 53.2523
118
+ S 51.9566 56.2727 53.2574
119
+ S 51.9638 56.2580 53.2573
120
+ S 51.9660 56.2480 53.3513
121
+ S 51.9942 56.2379 53.3926
122
+ S 52.0464 56.1758 53.3816
123
+ S 52.1273 56.1560 53.3597
124
+ S 52.1440 56.1860 53.3556
125
+ S 52.1965 56.1866 53.3974
126
+ S 52.2735 56.2214 53.4661
127
+ S 52.2724 56.2051 53.5783
128
+ S 52.2510 56.2202 53.6809
129
+ S 52.2980 56.2425 53.6216
130
+ S 52.3814 56.2391 53.6052
131
+ S 52.4371 56.2637 53.5502
132
+ S 52.4998 56.3548 53.5827
133
+ S 52.5881 56.4128 53.6576
134
+ S 52.7222 56.4588 53.7516
135
+ S 52.8659 56.5168 53.7604
136
+ S 52.8516 56.6008 53.7880
137
+ S 52.8726 56.5896 53.7138
138
+ S 52.9354 56.4949 53.6442
139
+ S 53.0086 56.4508 53.6221
140
+ S 53.0747 56.3955 53.6019
141
+ S 53.1949 56.3424 53.5317
142
+ S 53.3446 56.3162 53.4191
143
+ S 53.4324 56.2934 53.3916
144
+ S 53.4328 56.2625 53.4526
145
+ S 53.3825 56.3163 53.4349
146
+ S 53.4205 56.3777 53.4854
147
+ S 53.4495 56.3889 53.5688
148
+ S 53.4542 56.2881 53.6872
149
+ S 53.4142 56.2664 53.7458
150
+ S 53.4157 56.3657 53.6517
151
+ S 53.4221 56.3952 53.5190
152
+ S 53.3948 56.3964 53.5164
153
+ S 53.3480 56.4303 53.5423
154
+ S 53.2756 56.4281 53.5590
155
+ S 53.1901 56.4180 53.4421
156
+ S 53.2100 56.4241 53.3308
157
+ S 53.2388 56.3760 53.2435
158
+ S 53.2999 56.3937 53.2050
159
+ S 53.3104 56.3194 53.2037
160
+ S 53.2965 56.3248 53.2043
161
+ S 53.2662 56.3902 53.2928
162
+ S 53.2202 56.4945 53.3919
163
+ S 53.2701 56.6025 53.6039
164
+ S 53.3608 56.7234 53.7081
165
+ S 53.4110 56.9968 53.7359
166
+ S 53.3447 57.1747 53.8682
167
+ S 53.2473 57.2375 54.0299
168
+ S 53.0444 57.2852 54.1642
169
+ S 52.9953 57.2992 54.4049
170
+ S 52.9986 57.3516 54.5923
171
+ S 52.9731 57.4747 54.7422
172
+ S 53.0078 57.5231 54.8244
173
+ S 52.9210 57.3961 54.8917
174
+ S 52.9614 57.2759 54.9624
175
+ S 52.9709 57.2202 55.0182
176
+ S 52.8822 57.1336 55.0542
177
+ S 52.7971 57.1237 55.0101
178
+ S 52.7377 57.0991 54.9552
179
+ S 52.6534 57.1161 54.9710
180
+ S 52.5220 57.0714 55.0430
181
+ S 52.4280 57.0663 55.1005
182
+ S 52.4033 57.0711 55.1752
183
+ S 52.3600 57.0486 55.2506
184
+ S 52.3554 57.1524 55.3015
185
+ S 52.3936 57.2630 55.2507
186
+ S 52.4072 57.3614 55.1894
187
+ S 52.3692 57.4740 55.1646
188
+ S 52.2637 57.6040 55.2323
189
+ S 52.1576 57.7436 55.3942
190
+ S 52.1271 57.8415 55.4363
191
+ S 52.0087 57.9526 55.3977
192
+ S 52.0156 58.1499 55.3685
193
+ S 52.0063 58.3422 55.3174
194
+ S 52.0957 58.4070 55.3789
195
+ S 52.1376 58.3752 55.4213
196
+ S 52.2352 58.3816 55.4523
197
+ S 52.2882 58.4183 55.4841
198
+ S 52.3356 58.4015 55.5956
199
+ S 52.2696 58.4248 55.6004
200
+ S 52.1563 58.4546 55.6632
201
+ S 52.1268 58.6040 55.7521
202
+ S 52.1785 58.7008 55.7529
203
+ S 52.3308 58.7600 55.6121
204
+ S 52.4704 58.6483 55.4728
205
+ S 52.4823 58.6487 55.4564
206
+ S 52.4564 58.6367 55.4474
207
+ S 52.3757 58.5482 55.4754
208
+ S 52.2591 58.4678 55.4730
209
+ S 52.2185 58.5292 55.4514
210
+ S 52.2548 58.5956 55.4860
211
+ S 52.3195 58.6009 55.5173
212
+ S 52.3458 58.6605 55.5082
213
+ S 52.4359 58.6767 55.4133
214
+ S 52.4912 58.6426 55.2740
215
+ S 52.4392 58.5963 55.1796
216
+ S 52.3698 58.6092 55.1667
217
+ S 52.4072 58.5788 55.1956
218
+ S 52.4428 58.5254 55.2021
219
+ S 52.4542 58.5586 55.1598
220
+ S 52.4651 58.6217 55.1879
221
+ S 52.6275 58.7023 55.1775
222
+ S 52.7206 58.8480 55.2150
223
+ S 52.8434 58.8471 55.1734
224
+ S 52.9642 58.7333 55.2081
225
+ S 53.1533 58.7220 55.3126
226
+ S 53.3563 58.7669 55.4036
227
+ S 53.4880 58.8284 55.2586
228
+ S 53.5267 58.9504 55.1682
229
+ S 53.4965 59.1475 55.1225
230
+ S 53.6591 59.2913 55.1027
231
+ S 53.7977 59.3377 55.1509
232
+ S 53.8019 59.2052 55.2687
233
+ S 53.8419 59.1261 55.3735
234
+ S 53.9154 59.0643 55.4099
235
+ S 54.1115 58.9643 55.4254
236
+ S 54.1997 58.9837 55.3038
237
+ S 54.2886 59.0504 55.2420
238
+ S 54.4022 59.0274 55.1944
239
+ S 54.4534 59.0254 55.2047
240
+ S 54.5187 59.0452 55.1879
241
+ S 54.5925 59.0489 55.1343
242
+ S 54.6345 59.0163 55.1837
243
+ S 54.5990 59.0006 55.2041
244
+ S 54.5880 58.9499 55.2223
245
+ S 54.5735 58.9615 55.2452
246
+ S 54.6371 59.0079 55.2326
247
+ S 54.6250 59.0296 55.1949
248
+ S 54.6171 59.0233 55.1823
249
+ S 54.6286 58.9969 55.2335
250
+ S 54.6181 59.0784 55.3492
251
+ S 54.6440 59.2646 55.4033
252
+ S 54.6934 59.3840 55.4663
253
+ S 54.6956 59.4152 55.5132
254
+ S 54.6657 59.5520 55.5272
255
+ S 54.6713 59.6628 55.5779
256
+ S 54.6777 59.6711 55.6172
257
+ S 54.6678 59.6916 55.5207
258
+ S 54.5225 59.7002 55.4350
259
+ S 54.4802 59.8066 55.4621
260
+ S 54.4111 59.9313 55.3538
261
+ S 54.2374 59.9564 55.3365
262
+ S 54.1440 60.0168 55.2977
263
+ S 54.1282 60.0597 55.2725
264
+ S 54.0958 60.0793 55.4087
265
+ S 54.1895 60.1893 55.4510
266
+ S 54.2509 60.2567 55.4707
267
+ S 54.3212 60.3510 55.5440
268
+ S 54.4227 60.5014 55.5524
269
+ S 54.5413 60.6646 55.5684
1clu_ligand_GppNHP_199_dock1/MCpath16.xyz ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 91
2
+ 91
3
+ S 48.0418 55.6017 52.4911
4
+ S 48.0491 55.5724 52.4456
5
+ S 48.0430 55.5766 52.4460
6
+ S 48.0406 55.6480 52.4660
7
+ S 48.0958 55.6794 52.4559
8
+ S 48.1213 55.7059 52.4943
9
+ S 48.1293 55.6488 52.4713
10
+ S 48.1788 55.5608 52.4010
11
+ S 48.2302 55.5254 52.4024
12
+ S 48.2802 55.4923 52.4698
13
+ S 48.2718 55.4979 52.5138
14
+ S 48.2686 55.5311 52.4723
15
+ S 48.3082 55.5574 52.4911
16
+ S 48.3483 55.5696 52.5129
17
+ S 48.3581 55.4983 52.4771
18
+ S 48.3742 55.4635 52.5823
19
+ S 48.4209 55.5686 52.5663
20
+ S 48.4792 55.6679 52.4322
21
+ S 48.5200 55.6005 52.4345
22
+ S 48.6147 55.5459 52.4820
23
+ S 48.6279 55.5142 52.4096
24
+ S 48.6184 55.5384 52.3515
25
+ S 48.6001 55.6560 52.3458
26
+ S 48.6416 55.7043 52.3240
27
+ S 48.6286 55.6926 52.3510
28
+ S 48.6203 55.6190 52.4086
29
+ S 48.5707 55.5633 52.5240
30
+ S 48.4964 55.6415 52.5840
31
+ S 48.4502 55.6871 52.5931
32
+ S 48.4698 55.7005 52.6291
33
+ S 48.5715 55.7781 52.7015
34
+ S 48.5626 55.9779 52.8661
35
+ S 48.5012 56.1287 53.0597
36
+ S 48.4399 56.3161 53.2336
37
+ S 48.4184 56.3368 53.3548
38
+ S 48.4601 56.2629 53.4906
39
+ S 48.5027 56.2527 53.5515
40
+ S 48.5829 56.2702 53.5682
41
+ S 48.6635 56.1584 53.7001
42
+ S 48.7231 56.1480 53.7313
43
+ S 48.7545 56.2652 53.6613
44
+ S 48.7586 56.4298 53.7157
45
+ S 48.6411 56.4845 53.7659
46
+ S 48.6102 56.4913 53.7880
47
+ S 48.5533 56.4769 53.7506
48
+ S 48.5687 56.4571 53.7681
49
+ S 48.5646 56.4206 53.7345
50
+ S 48.6366 56.4062 53.6324
51
+ S 48.6553 56.4797 53.5370
52
+ S 48.5959 56.4655 53.4686
53
+ S 48.4770 56.4835 53.4032
54
+ S 48.4237 56.5047 53.3743
55
+ S 48.4397 56.5507 53.4103
56
+ S 48.4364 56.5861 53.4868
57
+ S 48.4249 56.5693 53.4814
58
+ S 48.4682 56.6099 53.5238
59
+ S 48.4413 56.6702 53.5867
60
+ S 48.3218 56.6988 53.6774
61
+ S 48.1861 56.6737 53.6825
62
+ S 48.1983 56.6955 53.6983
63
+ S 48.2867 56.8731 53.5938
64
+ S 48.4228 56.9596 53.4930
65
+ S 48.4626 56.9469 53.4103
66
+ S 48.4291 57.0340 53.3371
67
+ S 48.3693 57.1827 53.1998
68
+ S 48.3373 57.3154 53.1607
69
+ S 48.3986 57.4998 53.2169
70
+ S 48.3902 57.6108 53.2214
71
+ S 48.2926 57.7636 53.1962
72
+ S 48.2775 57.7585 53.1915
73
+ S 48.2256 57.7491 53.2510
74
+ S 48.2075 57.8482 53.2293
75
+ S 48.2718 57.8566 53.2725
76
+ S 48.3784 57.8877 53.2993
77
+ S 48.4458 57.9415 53.3265
78
+ S 48.4093 57.9717 53.3165
79
+ S 48.3385 57.8874 53.3209
80
+ S 48.2432 57.8532 53.3753
81
+ S 48.2039 57.9702 53.4435
82
+ S 48.2009 58.0600 53.5601
83
+ S 48.1347 58.2158 53.6458
84
+ S 48.0759 58.3505 53.6893
85
+ S 48.0204 58.4452 53.6765
86
+ S 48.0073 58.4005 53.6550
87
+ S 48.1087 58.2713 53.7096
88
+ S 48.1891 58.3337 53.7511
89
+ S 48.2699 58.3069 53.7605
90
+ S 48.2506 58.3441 53.7337
91
+ S 48.2977 58.3656 53.7491
92
+ S 48.3846 58.3821 53.8060
93
+ S 48.4790 58.5267 53.8436
1clu_ligand_GppNHP_199_dock1/MCpath17.xyz ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 90
2
+ 90
3
+ S 48.0575 55.8599 52.3372
4
+ S 48.0209 55.9037 52.4102
5
+ S 48.0021 55.8839 52.4975
6
+ S 47.9846 55.9294 52.5668
7
+ S 48.0456 55.9661 52.6575
8
+ S 48.0126 56.0601 52.6257
9
+ S 48.0792 56.0886 52.5506
10
+ S 48.1231 56.1295 52.5265
11
+ S 48.1123 56.2087 52.5022
12
+ S 48.1384 56.2345 52.4893
13
+ S 48.1256 56.2499 52.5475
14
+ S 48.1255 56.2901 52.5580
15
+ S 48.2070 56.2421 52.5566
16
+ S 48.2254 56.2324 52.5076
17
+ S 48.2725 56.2074 52.4381
18
+ S 48.3248 56.1901 52.4056
19
+ S 48.4312 56.2031 52.3195
20
+ S 48.5150 56.1548 52.2943
21
+ S 48.5567 56.0554 52.3262
22
+ S 48.5809 55.9802 52.4086
23
+ S 48.5901 55.8876 52.4848
24
+ S 48.6897 55.8530 52.5893
25
+ S 48.6945 55.8918 52.6185
26
+ S 48.7134 56.0240 52.7093
27
+ S 48.8018 56.1024 52.8005
28
+ S 48.8299 56.1683 52.7868
29
+ S 48.8279 56.2551 52.8282
30
+ S 48.8385 56.2196 52.8471
31
+ S 48.7870 56.2662 52.7607
32
+ S 48.7687 56.2821 52.5850
33
+ S 48.7453 56.2183 52.4942
34
+ S 48.7464 56.1884 52.4637
35
+ S 48.7027 56.2639 52.4330
36
+ S 48.6430 56.3430 52.5443
37
+ S 48.5519 56.3599 52.6013
38
+ S 48.4386 56.3636 52.6628
39
+ S 48.4962 56.3414 52.7152
40
+ S 48.5335 56.2941 52.6230
41
+ S 48.5719 56.3215 52.5504
42
+ S 48.5452 56.2746 52.5744
43
+ S 48.4574 56.3085 52.4669
44
+ S 48.4318 56.3275 52.4433
45
+ S 48.4829 56.3792 52.3912
46
+ S 48.5020 56.3842 52.3959
47
+ S 48.5082 56.3507 52.3786
48
+ S 48.4926 56.3519 52.2904
49
+ S 48.5072 56.3617 52.2696
50
+ S 48.5488 56.3323 52.2951
51
+ S 48.5254 56.2550 52.3761
52
+ S 48.5339 56.2967 52.5035
53
+ S 48.4656 56.3491 52.6677
54
+ S 48.3720 56.3219 52.6711
55
+ S 48.3765 56.3915 52.6437
56
+ S 48.3158 56.3895 52.5794
57
+ S 48.2897 56.4375 52.6085
58
+ S 48.3145 56.4998 52.6289
59
+ S 48.3553 56.5475 52.6796
60
+ S 48.4880 56.5427 52.6523
61
+ S 48.5761 56.5769 52.6202
62
+ S 48.7118 56.6013 52.5599
63
+ S 48.6847 56.5325 52.5478
64
+ S 48.5096 56.3771 52.5628
65
+ S 48.3259 56.2744 52.5643
66
+ S 48.2223 56.3615 52.5565
67
+ S 48.2597 56.4716 52.6676
68
+ S 48.3119 56.5135 52.6723
69
+ S 48.2994 56.4903 52.6330
70
+ S 48.3018 56.4450 52.6431
71
+ S 48.3176 56.3592 52.6399
72
+ S 48.4391 56.3370 52.6081
73
+ S 48.5842 56.4401 52.5678
74
+ S 48.5829 56.5293 52.5634
75
+ S 48.5725 56.5937 52.5731
76
+ S 48.5049 56.7071 52.5487
77
+ S 48.4886 56.8378 52.5871
78
+ S 48.5586 57.1217 52.6628
79
+ S 48.6039 57.3770 52.7473
80
+ S 48.5973 57.5336 52.7285
81
+ S 48.4884 57.6920 52.6621
82
+ S 48.3975 57.7120 52.6071
83
+ S 48.3320 57.7359 52.5669
84
+ S 48.2030 57.6902 52.5392
85
+ S 48.0823 57.7499 52.5763
86
+ S 48.0643 57.6851 52.6607
87
+ S 48.1204 57.7515 52.7630
88
+ S 48.1479 57.7711 52.8214
89
+ S 48.1120 57.7046 52.9152
90
+ S 48.0612 57.6061 53.1296
91
+ S 47.9865 57.6386 53.4828
92
+ S 47.9790 57.8169 53.8271
1clu_ligand_GppNHP_199_dock1/MCpath18.xyz ADDED
@@ -0,0 +1,169 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 167
2
+ 167
3
+ S 48.2948 55.8358 52.4993
4
+ S 48.2814 55.8818 52.5630
5
+ S 48.2405 55.9422 52.6307
6
+ S 48.2841 55.9791 52.6022
7
+ S 48.3188 55.9222 52.5177
8
+ S 48.3689 55.8420 52.4892
9
+ S 48.3524 55.8620 52.5374
10
+ S 48.3767 55.9537 52.5181
11
+ S 48.4680 56.0207 52.4910
12
+ S 48.4714 56.1407 52.4950
13
+ S 48.4468 56.2300 52.5604
14
+ S 48.5374 56.1902 52.5566
15
+ S 48.6049 56.1761 52.5388
16
+ S 48.6516 56.3049 52.5888
17
+ S 48.6851 56.3929 52.6451
18
+ S 48.6746 56.3346 52.7128
19
+ S 48.5884 56.2461 52.6732
20
+ S 48.4739 56.1471 52.6327
21
+ S 48.3970 56.2053 52.5325
22
+ S 48.3420 56.2810 52.5150
23
+ S 48.3018 56.2969 52.5355
24
+ S 48.3230 56.2208 52.5241
25
+ S 48.2990 56.2748 52.5076
26
+ S 48.2595 56.2115 52.5782
27
+ S 48.2813 56.2968 52.5872
28
+ S 48.2288 56.3482 52.6221
29
+ S 48.2567 56.2757 52.6410
30
+ S 48.2856 56.2872 52.5891
31
+ S 48.3413 56.2860 52.5457
32
+ S 48.4761 56.2878 52.4590
33
+ S 48.5068 56.2712 52.4056
34
+ S 48.4595 56.3411 52.3895
35
+ S 48.4561 56.3148 52.3898
36
+ S 48.5370 56.3376 52.3905
37
+ S 48.4416 56.3402 52.4434
38
+ S 48.4623 56.2996 52.3641
39
+ S 48.5715 56.3370 52.2505
40
+ S 48.5762 56.3626 52.2766
41
+ S 48.4602 56.3078 52.4562
42
+ S 48.4658 56.3367 52.5221
43
+ S 48.4815 56.3131 52.5581
44
+ S 48.5277 56.2128 52.5053
45
+ S 48.5591 56.2220 52.4774
46
+ S 48.5810 56.2667 52.5167
47
+ S 48.5419 56.2260 52.5750
48
+ S 48.5735 56.2761 52.7053
49
+ S 48.6463 56.3744 52.7531
50
+ S 48.6692 56.4756 52.7323
51
+ S 48.6701 56.5660 52.6901
52
+ S 48.5404 56.5321 52.6789
53
+ S 48.4251 56.5453 52.6399
54
+ S 48.4184 56.5519 52.6607
55
+ S 48.4144 56.4865 52.7294
56
+ S 48.4978 56.3947 52.7064
57
+ S 48.6173 56.2804 52.7152
58
+ S 48.6598 56.2375 52.7218
59
+ S 48.6486 56.2361 52.7271
60
+ S 48.6199 56.3214 52.7620
61
+ S 48.5801 56.4360 52.7856
62
+ S 48.6253 56.5129 52.7448
63
+ S 48.6886 56.5405 52.6720
64
+ S 48.7781 56.4931 52.6307
65
+ S 48.8133 56.4836 52.6271
66
+ S 48.7443 56.4090 52.6407
67
+ S 48.6261 56.3701 52.5631
68
+ S 48.5956 56.3565 52.5300
69
+ S 48.5771 56.4464 52.5332
70
+ S 48.5408 56.4750 52.4387
71
+ S 48.5245 56.5100 52.4205
72
+ S 48.5037 56.4699 52.4679
73
+ S 48.4057 56.4708 52.5894
74
+ S 48.4087 56.4352 52.6555
75
+ S 48.4147 56.4689 52.6938
76
+ S 48.4468 56.4639 52.5800
77
+ S 48.4182 56.4600 52.4965
78
+ S 48.3761 56.4379 52.4456
79
+ S 48.3474 56.4390 52.4138
80
+ S 48.3768 56.3613 52.3929
81
+ S 48.4139 56.3280 52.3179
82
+ S 48.4688 56.2213 52.2488
83
+ S 48.5672 56.2677 52.2311
84
+ S 48.5439 56.3869 52.3573
85
+ S 48.5535 56.4319 52.3842
86
+ S 48.5721 56.5173 52.3495
87
+ S 48.6120 56.6114 52.2992
88
+ S 48.5882 56.7299 52.3074
89
+ S 48.4085 56.9118 52.4195
90
+ S 48.3447 57.3049 52.5147
91
+ S 48.3102 57.6148 52.5823
92
+ S 48.2558 57.9309 52.7287
93
+ S 48.2155 58.0708 52.8099
94
+ S 48.1194 58.1079 52.8548
95
+ S 47.9467 58.0368 52.9138
96
+ S 47.8356 58.0321 52.9054
97
+ S 47.7469 58.0288 52.9695
98
+ S 47.6886 58.0841 53.1224
99
+ S 47.5845 57.9801 53.0978
100
+ S 47.4370 57.8540 53.1476
101
+ S 47.3068 57.8078 53.1432
102
+ S 47.1886 57.7422 53.1259
103
+ S 47.0991 57.8241 53.1902
104
+ S 47.0192 57.8306 53.2910
105
+ S 46.9481 57.8059 53.4696
106
+ S 46.9723 57.6802 53.5887
107
+ S 46.8671 57.7422 53.7184
108
+ S 46.8233 57.7445 53.6881
109
+ S 46.8081 57.7720 53.5145
110
+ S 46.7683 57.8284 53.3848
111
+ S 46.7489 57.7897 53.3096
112
+ S 46.6500 57.7578 53.2027
113
+ S 46.5748 57.6892 53.1909
114
+ S 46.4682 57.5991 53.0727
115
+ S 46.3096 57.4827 53.0467
116
+ S 46.0712 57.3728 53.0970
117
+ S 45.8165 57.3071 53.1900
118
+ S 45.6058 57.1708 53.2083
119
+ S 45.3705 57.1045 53.2125
120
+ S 45.1935 57.0613 53.1140
121
+ S 44.9467 57.0952 53.0036
122
+ S 44.8661 57.0521 52.9243
123
+ S 44.9542 57.1153 52.8875
124
+ S 45.0508 57.1939 52.9252
125
+ S 45.0348 57.2298 52.9878
126
+ S 44.9329 57.2888 52.9374
127
+ S 44.8713 57.3165 52.9450
128
+ S 44.8943 57.4103 52.9958
129
+ S 44.9189 57.4805 53.0866
130
+ S 44.9115 57.5514 53.0624
131
+ S 44.8710 57.5515 53.1620
132
+ S 44.8292 57.5240 53.1841
133
+ S 44.8580 57.5700 53.1289
134
+ S 44.8031 57.6115 53.1623
135
+ S 44.7262 57.5689 53.1821
136
+ S 44.6416 57.5015 53.1643
137
+ S 44.6136 57.4997 53.1655
138
+ S 44.4938 57.5563 53.2655
139
+ S 44.4147 57.5806 53.2555
140
+ S 44.3892 57.5302 53.2922
141
+ S 44.4224 57.4567 53.5103
142
+ S 44.4638 57.4113 53.6414
143
+ S 44.4102 57.3694 53.6513
144
+ S 44.3712 57.4069 53.7306
145
+ S 44.3259 57.4968 53.7307
146
+ S 44.2590 57.5537 53.7792
147
+ S 44.2264 57.5875 53.7743
148
+ S 44.2285 57.6016 53.8039
149
+ S 44.2743 57.6349 53.7851
150
+ S 44.3219 57.7375 53.7495
151
+ S 44.4303 57.8856 53.7260
152
+ S 44.6230 58.0827 53.7780
153
+ S 44.7423 58.2671 53.8200
154
+ S 44.8208 58.4959 53.9350
155
+ S 44.9447 58.6461 54.0837
156
+ S 45.0406 58.6570 54.2476
157
+ S 45.0584 58.5466 54.3029
158
+ S 44.9874 58.4864 54.3757
159
+ S 44.9509 58.5434 54.4598
160
+ S 44.9630 58.6139 54.4395
161
+ S 45.1173 58.6044 54.5152
162
+ S 45.2539 58.5217 54.5496
163
+ S 45.4027 58.4295 54.6039
164
+ S 45.4874 58.3791 54.5486
165
+ S 45.5349 58.3799 54.4165
166
+ S 45.5539 58.4410 54.3255
167
+ S 45.6329 58.5757 54.2683
168
+ S 45.6576 58.6834 54.2165
169
+ S 45.6764 58.7294 54.1400
1clu_ligand_GppNHP_199_dock1/MCpath19.xyz ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 114
2
+ 114
3
+ S 48.2626 55.5781 52.4166
4
+ S 48.2311 55.6427 52.4854
5
+ S 48.2049 55.6991 52.5189
6
+ S 48.2154 55.7529 52.5791
7
+ S 48.2806 55.8385 52.5117
8
+ S 48.3477 55.9048 52.5511
9
+ S 48.4336 55.9342 52.6528
10
+ S 48.5076 55.9726 52.6826
11
+ S 48.5289 55.8804 52.5465
12
+ S 48.5877 55.7956 52.4402
13
+ S 48.6693 55.8223 52.4525
14
+ S 48.5813 55.9132 52.5390
15
+ S 48.5538 56.0275 52.5818
16
+ S 48.5802 56.1216 52.5735
17
+ S 48.6262 56.1085 52.6392
18
+ S 48.6515 56.0454 52.7046
19
+ S 48.5873 55.9927 52.7911
20
+ S 48.4629 55.9476 52.7896
21
+ S 48.4202 55.9245 52.8121
22
+ S 48.3560 55.9865 52.9205
23
+ S 48.3968 56.1123 53.0838
24
+ S 48.4776 56.1966 53.2278
25
+ S 48.4283 56.2483 53.1975
26
+ S 48.4789 56.2437 53.2602
27
+ S 48.5161 56.1982 53.3881
28
+ S 48.5504 56.2599 53.4543
29
+ S 48.6121 56.2806 53.4594
30
+ S 48.7052 56.2264 53.4164
31
+ S 48.7529 56.2169 53.4343
32
+ S 48.6966 56.2283 53.4825
33
+ S 48.5998 56.2959 53.5128
34
+ S 48.5576 56.4086 53.5393
35
+ S 48.5424 56.5459 53.5684
36
+ S 48.5800 56.5597 53.5389
37
+ S 48.6372 56.4755 53.5040
38
+ S 48.7291 56.4193 53.5367
39
+ S 48.8064 56.4294 53.5395
40
+ S 48.7735 56.3867 53.4936
41
+ S 48.7233 56.4259 53.5109
42
+ S 48.6229 56.4674 53.4953
43
+ S 48.5358 56.4118 53.4529
44
+ S 48.4184 56.4365 53.4560
45
+ S 48.4525 56.4696 53.4688
46
+ S 48.4357 56.4451 53.4603
47
+ S 48.4808 56.4595 53.5097
48
+ S 48.5009 56.4377 53.6241
49
+ S 48.4763 56.4056 53.6345
50
+ S 48.4665 56.4031 53.6333
51
+ S 48.3787 56.4695 53.6145
52
+ S 48.4333 56.4443 53.5233
53
+ S 48.5467 56.4692 53.5122
54
+ S 48.6483 56.4540 53.5734
55
+ S 48.6417 56.4495 53.5417
56
+ S 48.5143 56.4582 53.6340
57
+ S 48.4264 56.5280 53.6786
58
+ S 48.3045 56.5297 53.6738
59
+ S 48.2257 56.5129 53.6284
60
+ S 48.2418 56.4903 53.5737
61
+ S 48.2675 56.4744 53.5520
62
+ S 48.3255 56.4340 53.6282
63
+ S 48.3973 56.3242 53.6385
64
+ S 48.4746 56.3264 53.5902
65
+ S 48.6136 56.3962 53.5580
66
+ S 48.7185 56.4516 53.6175
67
+ S 48.7288 56.5242 53.5580
68
+ S 48.6861 56.5274 53.5100
69
+ S 48.6364 56.5337 53.4995
70
+ S 48.5620 56.5644 53.4168
71
+ S 48.5368 56.5506 53.3288
72
+ S 48.4375 56.5213 53.2921
73
+ S 48.3690 56.4276 53.2884
74
+ S 48.4344 56.3907 53.2958
75
+ S 48.5520 56.3328 53.3442
76
+ S 48.5876 56.3143 53.4062
77
+ S 48.6336 56.3015 53.4401
78
+ S 48.6715 56.3202 53.5141
79
+ S 48.6386 56.3677 53.5136
80
+ S 48.6680 56.4693 53.5024
81
+ S 48.6328 56.5885 53.5728
82
+ S 48.6288 56.7351 53.6105
83
+ S 48.6050 57.0269 53.6296
84
+ S 48.5680 57.4625 53.6299
85
+ S 48.5809 57.8554 53.6815
86
+ S 48.6182 57.9465 53.7231
87
+ S 48.6611 57.9323 53.7107
88
+ S 48.6797 57.8882 53.6642
89
+ S 48.7287 57.9158 53.5380
90
+ S 48.7658 58.0184 53.3661
91
+ S 48.7912 57.9962 53.2155
92
+ S 48.7821 57.9334 53.1503
93
+ S 48.7521 57.9211 53.0746
94
+ S 48.7465 57.9339 52.9886
95
+ S 48.7365 57.8625 53.0121
96
+ S 48.7245 57.9153 53.1492
97
+ S 48.7032 58.0564 53.2019
98
+ S 48.6531 58.2439 53.3593
99
+ S 48.5845 58.3879 53.4741
100
+ S 48.5134 58.5182 53.5319
101
+ S 48.5465 58.6759 53.5396
102
+ S 48.4670 58.7309 53.6526
103
+ S 48.4650 58.6370 53.7088
104
+ S 48.5016 58.6464 53.7152
105
+ S 48.5035 58.7852 53.6261
106
+ S 48.4975 58.7589 53.5058
107
+ S 48.5433 58.7101 53.4972
108
+ S 48.5069 58.6761 53.5809
109
+ S 48.5822 58.6969 53.5873
110
+ S 48.6241 58.6998 53.5799
111
+ S 48.6282 58.7429 53.6557
112
+ S 48.5791 58.7933 53.6665
113
+ S 48.3731 58.7829 53.7761
114
+ S 48.2652 58.8032 53.7673
115
+ S 48.2087 58.9762 53.7382
116
+ S 48.1786 59.1899 53.8217
1clu_ligand_GppNHP_199_dock1/MCpath2.xyz ADDED
@@ -0,0 +1,367 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 365
2
+ 365
3
+ S 48.0348 55.7472 52.3824
4
+ S 48.0769 55.7025 52.3657
5
+ S 48.1518 55.7269 52.3566
6
+ S 48.2118 55.6659 52.4384
7
+ S 48.2027 55.5541 52.4834
8
+ S 48.2657 55.4626 52.4526
9
+ S 48.2815 55.4551 52.4345
10
+ S 48.2640 55.5395 52.3921
11
+ S 48.2323 55.5507 52.4596
12
+ S 48.2212 55.5631 52.4486
13
+ S 48.2524 55.5288 52.4325
14
+ S 48.2432 55.5050 52.4579
15
+ S 48.2085 55.4721 52.3961
16
+ S 48.1697 55.5045 52.3619
17
+ S 48.2213 55.4233 52.3600
18
+ S 48.2718 55.4479 52.3869
19
+ S 48.3499 55.4343 52.4288
20
+ S 48.3803 55.4098 52.4234
21
+ S 48.3419 55.4878 52.5491
22
+ S 48.3284 55.5203 52.6001
23
+ S 48.3788 55.4820 52.6389
24
+ S 48.4325 55.3994 52.7011
25
+ S 48.4992 55.4021 52.6347
26
+ S 48.5881 55.4698 52.6487
27
+ S 48.6499 55.5981 52.6390
28
+ S 48.6119 55.5917 52.6918
29
+ S 48.5228 55.5190 52.6826
30
+ S 48.4367 55.4683 52.6861
31
+ S 48.4580 55.3832 52.6546
32
+ S 48.4773 55.3874 52.5906
33
+ S 48.4898 55.4007 52.5557
34
+ S 48.6239 55.3753 52.5993
35
+ S 48.6789 55.4141 52.6214
36
+ S 48.6433 55.4598 52.6657
37
+ S 48.6167 55.4977 52.6520
38
+ S 48.6770 55.3923 52.6282
39
+ S 48.6635 55.3215 52.5539
40
+ S 48.7328 55.2519 52.4516
41
+ S 48.7390 55.1988 52.3299
42
+ S 48.7161 55.1905 52.2491
43
+ S 48.6435 55.2072 52.1622
44
+ S 48.6130 55.3083 52.1751
45
+ S 48.5277 55.2598 52.2168
46
+ S 48.5028 55.1576 52.2865
47
+ S 48.5489 55.1235 52.3591
48
+ S 48.6408 55.1226 52.3539
49
+ S 48.7409 55.1275 52.3215
50
+ S 48.8301 55.2603 52.2983
51
+ S 48.7578 55.4246 52.3232
52
+ S 48.6297 55.5181 52.2804
53
+ S 48.5476 55.6065 52.2327
54
+ S 48.4898 55.6544 52.3108
55
+ S 48.4285 55.5118 52.4305
56
+ S 48.4041 55.5208 52.4754
57
+ S 48.4204 55.5300 52.4782
58
+ S 48.4324 55.4769 52.4912
59
+ S 48.4864 55.3713 52.4931
60
+ S 48.5443 55.3673 52.4744
61
+ S 48.5994 55.4510 52.4363
62
+ S 48.6146 55.5242 52.3940
63
+ S 48.5200 55.5078 52.3923
64
+ S 48.4037 55.5190 52.3633
65
+ S 48.4339 55.3835 52.3669
66
+ S 48.5905 55.3184 52.3812
67
+ S 48.6616 55.2920 52.2917
68
+ S 48.7421 55.2734 52.2435
69
+ S 48.6606 55.2022 52.2714
70
+ S 48.5649 55.1654 52.2573
71
+ S 48.5560 55.2136 52.3028
72
+ S 48.5493 55.2976 52.3124
73
+ S 48.4912 55.4168 52.2768
74
+ S 48.3887 55.4366 52.3468
75
+ S 48.3357 55.4019 52.4744
76
+ S 48.2942 55.3504 52.5089
77
+ S 48.2415 55.4200 52.5097
78
+ S 48.2054 55.4545 52.4878
79
+ S 48.2879 55.4683 52.4376
80
+ S 48.3101 55.4899 52.5382
81
+ S 48.3338 55.4759 52.6276
82
+ S 48.3339 55.3918 52.6245
83
+ S 48.2833 55.3392 52.6012
84
+ S 48.2886 55.3686 52.5541
85
+ S 48.3219 55.4140 52.5377
86
+ S 48.3623 55.4865 52.4435
87
+ S 48.5053 55.4278 52.4710
88
+ S 48.6500 55.3967 52.5236
89
+ S 48.6798 55.3729 52.6067
90
+ S 48.6699 55.3790 52.5879
91
+ S 48.6617 55.4240 52.5979
92
+ S 48.6385 55.3838 52.6158
93
+ S 48.5734 55.3579 52.6635
94
+ S 48.4965 55.4437 52.6764
95
+ S 48.4139 55.4231 52.6186
96
+ S 48.3487 55.4081 52.5373
97
+ S 48.3441 55.3574 52.5127
98
+ S 48.3726 55.3232 52.4293
99
+ S 48.3756 55.2821 52.5168
100
+ S 48.4002 55.2911 52.5454
101
+ S 48.4327 55.4271 52.4966
102
+ S 48.4731 55.5418 52.4778
103
+ S 48.4888 55.5736 52.4641
104
+ S 48.4911 55.6443 52.5241
105
+ S 48.5299 55.7278 52.4611
106
+ S 48.4094 55.6451 52.3965
107
+ S 48.3412 55.5440 52.3570
108
+ S 48.2631 55.4834 52.3878
109
+ S 48.2421 55.4316 52.5314
110
+ S 48.2910 55.3847 52.5042
111
+ S 48.3624 55.3761 52.4930
112
+ S 48.4305 55.3669 52.5471
113
+ S 48.4301 55.4455 52.6087
114
+ S 48.4302 55.5107 52.5971
115
+ S 48.4215 55.5190 52.5774
116
+ S 48.4744 55.5393 52.5558
117
+ S 48.4876 55.4842 52.5909
118
+ S 48.4700 55.4319 52.6286
119
+ S 48.4503 55.4291 52.5466
120
+ S 48.4181 55.4602 52.4485
121
+ S 48.4399 55.4238 52.3991
122
+ S 48.4440 55.4169 52.5091
123
+ S 48.4073 55.4844 52.6102
124
+ S 48.4637 55.5137 52.5998
125
+ S 48.5531 55.5542 52.6410
126
+ S 48.5997 55.5167 52.6903
127
+ S 48.5262 55.5287 52.7391
128
+ S 48.5730 55.5867 52.7369
129
+ S 48.5941 55.5978 52.7126
130
+ S 48.5811 55.5615 52.6860
131
+ S 48.5321 55.5473 52.7048
132
+ S 48.4523 55.5767 52.7475
133
+ S 48.4267 55.6634 52.7077
134
+ S 48.4292 55.6962 52.5737
135
+ S 48.5298 55.6331 52.5235
136
+ S 48.6665 55.4797 52.5143
137
+ S 48.7940 55.3224 52.4123
138
+ S 48.8725 55.2671 52.3922
139
+ S 49.3528 55.2954 52.2784
140
+ S 49.9585 55.3569 52.2622
141
+ S 50.3944 55.3495 52.2838
142
+ S 50.7711 55.2941 52.3912
143
+ S 50.9397 55.3131 52.4490
144
+ S 50.9578 55.3117 52.4949
145
+ S 50.8066 55.1873 52.4882
146
+ S 50.7846 55.1494 52.4775
147
+ S 50.8512 55.1991 52.5643
148
+ S 50.7820 55.2067 52.6886
149
+ S 50.7928 55.2204 52.6304
150
+ S 50.8070 55.1600 52.6200
151
+ S 50.8662 55.1821 52.6439
152
+ S 50.9077 55.1960 52.6499
153
+ S 50.8667 55.2031 52.6295
154
+ S 50.7868 55.1303 52.6251
155
+ S 50.7592 55.1185 52.5806
156
+ S 50.8395 55.2152 52.5107
157
+ S 50.9319 55.3194 52.5450
158
+ S 50.9541 55.3102 52.5828
159
+ S 50.9653 55.2366 52.5926
160
+ S 51.0217 55.2149 52.5708
161
+ S 51.1486 55.2281 52.5367
162
+ S 51.0937 55.3098 52.6384
163
+ S 51.0520 55.3737 52.6345
164
+ S 50.9872 55.4015 52.5049
165
+ S 50.8899 55.4653 52.3913
166
+ S 50.9121 55.5219 52.3773
167
+ S 51.0185 55.5808 52.3923
168
+ S 51.2012 55.6100 52.4916
169
+ S 51.4354 55.7211 52.4874
170
+ S 51.6612 55.6757 52.5321
171
+ S 51.7895 55.5428 52.5872
172
+ S 51.7709 55.3889 52.5484
173
+ S 51.7339 55.3407 52.3805
174
+ S 51.7734 55.3853 52.3787
175
+ S 51.7931 55.3558 52.3826
176
+ S 51.7723 55.3547 52.4394
177
+ S 51.8104 55.2802 52.4923
178
+ S 51.8370 55.2558 52.4842
179
+ S 51.8616 55.1397 52.5262
180
+ S 51.9110 55.0652 52.5762
181
+ S 51.9942 55.0221 52.5154
182
+ S 52.0690 55.0154 52.5325
183
+ S 52.2107 55.0552 52.6313
184
+ S 52.3981 55.0914 52.6579
185
+ S 52.5533 55.1355 52.7190
186
+ S 52.7187 55.1088 52.6912
187
+ S 52.7405 55.0359 52.5613
188
+ S 52.6623 54.9265 52.4435
189
+ S 52.5802 54.9361 52.4612
190
+ S 52.5889 54.9234 52.5734
191
+ S 52.6828 55.0288 52.6756
192
+ S 52.7907 55.1291 52.6641
193
+ S 52.7020 55.1840 52.6970
194
+ S 52.7174 55.2363 52.7207
195
+ S 52.7940 55.2598 52.7555
196
+ S 52.7884 55.2776 52.7733
197
+ S 52.7789 55.4249 52.7524
198
+ S 52.7737 55.4840 52.7782
199
+ S 52.8314 55.5049 52.7667
200
+ S 52.8437 55.5459 52.7685
201
+ S 52.9102 55.5594 52.7980
202
+ S 52.9984 55.5284 52.7822
203
+ S 52.9961 55.5232 52.7271
204
+ S 53.0793 55.5993 52.7646
205
+ S 53.1946 55.6261 52.7020
206
+ S 53.3047 55.6415 52.6350
207
+ S 53.2373 55.6103 52.4977
208
+ S 53.1000 55.5967 52.4796
209
+ S 53.0082 55.6047 52.5920
210
+ S 52.9408 55.6421 52.6001
211
+ S 52.9788 55.6818 52.6156
212
+ S 53.1176 55.6927 52.6994
213
+ S 53.3003 55.6532 52.7367
214
+ S 53.5438 55.6473 52.7688
215
+ S 53.7873 55.6761 52.8670
216
+ S 53.9654 55.6528 52.9651
217
+ S 53.9454 55.5908 53.0896
218
+ S 53.8834 55.4614 53.2635
219
+ S 53.8038 55.3607 53.4579
220
+ S 53.7342 55.2830 53.5290
221
+ S 53.6634 55.3701 53.5839
222
+ S 53.7145 55.3795 53.8715
223
+ S 53.7357 55.4772 54.0066
224
+ S 53.6402 55.5801 54.1618
225
+ S 53.5150 55.6363 54.3817
226
+ S 53.3947 55.7038 54.5089
227
+ S 53.3180 55.7031 54.5306
228
+ S 53.2544 55.5464 54.4992
229
+ S 53.2029 55.4424 54.3850
230
+ S 53.1860 55.4334 54.3770
231
+ S 53.1546 55.4332 54.4699
232
+ S 53.1399 55.5405 54.5342
233
+ S 53.1899 55.5534 54.6703
234
+ S 53.2274 55.5373 54.7611
235
+ S 53.2948 55.5648 54.8159
236
+ S 53.2803 55.5649 54.7449
237
+ S 53.2442 55.5843 54.7424
238
+ S 53.2602 55.6644 54.7776
239
+ S 53.2705 55.6597 54.8291
240
+ S 53.2545 55.6096 54.7564
241
+ S 53.3582 55.6042 54.6276
242
+ S 53.4484 55.6146 54.6505
243
+ S 53.4723 55.6077 54.7531
244
+ S 53.4432 55.5696 54.7909
245
+ S 53.4311 55.6444 54.7782
246
+ S 53.3673 55.6967 54.7417
247
+ S 53.3096 55.8054 54.7222
248
+ S 53.2382 55.9854 54.6797
249
+ S 53.1876 56.1432 54.6654
250
+ S 53.2337 56.3534 54.7311
251
+ S 53.2834 56.5922 54.7279
252
+ S 53.3699 56.8106 54.7671
253
+ S 53.4290 56.8557 54.8286
254
+ S 53.4499 56.8677 54.8904
255
+ S 53.4022 56.8694 54.8547
256
+ S 53.3448 56.8732 54.9363
257
+ S 53.3021 56.9000 54.9691
258
+ S 53.2460 56.9556 55.0153
259
+ S 53.1690 57.0238 55.0134
260
+ S 53.0873 57.0993 55.0482
261
+ S 53.0425 57.2595 55.1248
262
+ S 52.9958 57.3219 55.1830
263
+ S 53.0309 57.3330 55.1765
264
+ S 53.1407 57.2581 55.1828
265
+ S 53.2198 57.2926 55.1107
266
+ S 53.3018 57.3467 55.1458
267
+ S 53.4365 57.4019 55.2183
268
+ S 53.3851 57.4475 55.3373
269
+ S 53.3474 57.4854 55.4121
270
+ S 53.4354 57.4784 55.4252
271
+ S 53.5073 57.5832 55.4428
272
+ S 53.4663 57.6428 55.5182
273
+ S 53.4610 57.6506 55.6254
274
+ S 53.4270 57.6276 55.6827
275
+ S 53.3785 57.7390 55.7242
276
+ S 53.3639 57.8061 55.6924
277
+ S 53.3293 57.8405 55.6197
278
+ S 53.3340 57.9387 55.4999
279
+ S 53.3092 58.0434 55.4042
280
+ S 53.2522 58.0726 55.4002
281
+ S 53.2473 58.1112 55.3795
282
+ S 53.3600 58.0821 55.2850
283
+ S 53.4690 58.0783 55.1730
284
+ S 53.5726 58.0121 55.1113
285
+ S 53.6284 58.0290 55.1852
286
+ S 53.6063 58.1579 55.2150
287
+ S 53.5021 58.3062 55.2283
288
+ S 53.3952 58.4062 55.2295
289
+ S 53.4317 58.4345 55.2837
290
+ S 53.5174 58.5816 55.2461
291
+ S 53.5066 58.7985 55.2510
292
+ S 53.5611 58.7899 55.3833
293
+ S 53.5964 58.6722 55.4278
294
+ S 53.5880 58.6155 55.4734
295
+ S 53.5871 58.6380 55.4398
296
+ S 53.5483 58.8139 55.2659
297
+ S 53.4738 58.9289 55.1926
298
+ S 53.3500 58.9209 55.0805
299
+ S 53.3056 58.9994 55.0939
300
+ S 53.3316 59.0153 55.1671
301
+ S 53.3544 58.9677 55.2172
302
+ S 53.3366 58.9965 55.2659
303
+ S 53.3246 59.0025 55.2839
304
+ S 53.2811 58.9910 55.2602
305
+ S 53.3260 59.0751 55.2041
306
+ S 53.3224 59.0912 55.2506
307
+ S 53.2876 59.1494 55.2690
308
+ S 53.3432 59.2335 55.2717
309
+ S 53.3968 59.2960 55.2929
310
+ S 53.3770 59.3062 55.2471
311
+ S 53.4100 59.4031 55.2699
312
+ S 53.4384 59.5055 55.2986
313
+ S 53.4642 59.5696 55.4089
314
+ S 53.5114 59.7045 55.4779
315
+ S 53.5415 59.7161 55.4557
316
+ S 53.5426 59.7582 55.4088
317
+ S 53.6182 59.7289 55.2601
318
+ S 53.6235 59.6697 55.2073
319
+ S 53.5611 59.6785 55.1331
320
+ S 53.5177 59.7442 55.0375
321
+ S 53.5005 59.7983 55.0222
322
+ S 53.5504 59.8208 55.0250
323
+ S 53.6556 59.7858 54.9658
324
+ S 53.7183 59.7680 54.9580
325
+ S 53.7605 59.8368 54.9349
326
+ S 53.9109 59.9071 54.9925
327
+ S 53.9612 59.9252 55.0856
328
+ S 54.0255 59.9342 55.1341
329
+ S 54.1670 59.9934 55.1620
330
+ S 54.3192 59.9666 55.1441
331
+ S 54.4579 59.9497 55.1912
332
+ S 54.5413 59.9802 55.1550
333
+ S 54.5978 60.0239 55.0309
334
+ S 54.6583 60.0791 54.9740
335
+ S 54.7351 60.1523 55.0322
336
+ S 54.8204 60.0349 55.1247
337
+ S 54.9641 59.9181 55.0701
338
+ S 55.0539 59.7509 55.0599
339
+ S 55.1746 59.6273 55.0825
340
+ S 55.3514 59.4929 55.0852
341
+ S 55.4901 59.3934 55.1152
342
+ S 55.6055 59.3449 55.2785
343
+ S 55.6930 59.4213 55.4466
344
+ S 55.7289 59.4467 55.6121
345
+ S 55.7444 59.3904 55.7363
346
+ S 55.6425 59.3213 55.7436
347
+ S 55.6408 59.2988 55.8355
348
+ S 55.6331 59.2513 55.8370
349
+ S 55.5344 59.2064 55.8802
350
+ S 55.5571 59.2630 55.9556
351
+ S 55.6722 59.4000 55.9910
352
+ S 55.7471 59.5131 56.0682
353
+ S 55.8742 59.4933 56.1093
354
+ S 55.9906 59.5075 56.1397
355
+ S 56.0658 59.6528 56.2068
356
+ S 56.0948 59.6763 56.2055
357
+ S 56.0656 59.5800 56.1952
358
+ S 56.1006 59.5282 56.2382
359
+ S 56.1197 59.6052 56.2475
360
+ S 56.0905 59.6832 56.1702
361
+ S 56.1130 59.6639 56.1922
362
+ S 56.1069 59.6269 56.1830
363
+ S 56.1121 59.5687 56.2587
364
+ S 56.1207 59.5601 56.3100
365
+ S 56.1391 59.6217 56.4047
366
+ S 56.1250 59.6597 56.4366
367
+ S 56.0129 59.6994 56.4129
1clu_ligand_GppNHP_199_dock1/MCpath20.xyz ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 67
2
+ 67
3
+ S 48.1599 55.6602 52.3865
4
+ S 48.2024 55.6977 52.4159
5
+ S 48.1767 55.8002 52.4681
6
+ S 48.1921 55.8184 52.4684
7
+ S 48.1904 55.7930 52.4691
8
+ S 48.1788 55.7719 52.4646
9
+ S 48.1473 55.7060 52.4360
10
+ S 48.1061 55.5831 52.3666
11
+ S 48.0703 55.5240 52.2919
12
+ S 48.2339 55.5170 52.2818
13
+ S 48.3121 55.5903 52.3973
14
+ S 48.4469 55.6545 52.4855
15
+ S 48.4892 55.6607 52.5704
16
+ S 48.4718 55.6514 52.6137
17
+ S 48.4378 55.6401 52.5966
18
+ S 48.4602 55.4862 52.5814
19
+ S 48.3964 55.4193 52.5744
20
+ S 48.3121 55.3547 52.5635
21
+ S 48.3415 55.2604 52.5871
22
+ S 48.3647 55.2190 52.5542
23
+ S 48.4297 55.2112 52.5614
24
+ S 48.5620 55.2777 52.6416
25
+ S 48.6778 55.4214 52.6088
26
+ S 48.7538 55.5070 52.5464
27
+ S 48.8742 55.5323 52.5563
28
+ S 48.9744 55.4849 52.5544
29
+ S 49.0554 55.5349 52.6012
30
+ S 49.0984 55.5918 52.6169
31
+ S 49.1664 55.5875 52.6340
32
+ S 49.2020 55.4890 52.6462
33
+ S 49.2486 55.3869 52.6209
34
+ S 49.2059 55.3170 52.6076
35
+ S 49.2335 55.3757 52.6015
36
+ S 49.3318 55.4332 52.5837
37
+ S 49.3967 55.3996 52.5759
38
+ S 49.3955 55.3761 52.6150
39
+ S 49.3144 55.3949 52.6745
40
+ S 49.2428 55.4560 52.7777
41
+ S 49.2238 55.5106 52.8938
42
+ S 49.2648 55.4209 53.0632
43
+ S 49.3400 55.3675 53.1695
44
+ S 49.4878 55.3016 53.3290
45
+ S 49.6069 55.1895 53.5008
46
+ S 49.6541 55.1684 53.5869
47
+ S 49.6289 55.1651 53.7423
48
+ S 49.6515 55.2261 53.7790
49
+ S 49.6636 55.2947 53.7333
50
+ S 49.6323 55.2946 53.8270
51
+ S 49.5420 55.4018 53.8669
52
+ S 49.5392 55.4303 53.8850
53
+ S 49.4808 55.4508 53.9427
54
+ S 49.4203 55.4354 53.9737
55
+ S 49.3364 55.4520 54.0359
56
+ S 49.3382 55.4827 54.1591
57
+ S 49.3101 55.4797 54.1902
58
+ S 49.2697 55.4688 54.2215
59
+ S 49.1995 55.5075 54.2986
60
+ S 49.1924 55.6466 54.3348
61
+ S 49.1537 55.6313 54.3937
62
+ S 49.1279 55.5880 54.4709
63
+ S 49.2076 55.5644 54.5107
64
+ S 49.2665 55.5881 54.6043
65
+ S 49.3434 55.6376 54.5067
66
+ S 49.4080 55.6264 54.4333
67
+ S 49.4634 55.6132 54.4511
68
+ S 49.4998 55.6614 54.4160
69
+ S 49.4363 55.7584 54.4043
1clu_ligand_GppNHP_199_dock1/MCpath21.xyz ADDED
@@ -0,0 +1,201 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 199
2
+ 199
3
+ S 47.9964 55.6313 52.4734
4
+ S 47.9063 55.7124 52.4802
5
+ S 47.8574 55.8045 52.4818
6
+ S 47.8150 55.8778 52.4946
7
+ S 47.7824 55.9281 52.5350
8
+ S 47.8197 55.8505 52.5149
9
+ S 47.8282 55.8904 52.4481
10
+ S 47.9404 55.8841 52.4333
11
+ S 47.9989 55.7738 52.4440
12
+ S 48.0322 55.7349 52.4627
13
+ S 48.1139 55.7350 52.4333
14
+ S 48.2681 55.7246 52.3590
15
+ S 48.3611 55.7066 52.3295
16
+ S 48.3992 55.6859 52.3670
17
+ S 48.4287 55.5783 52.3905
18
+ S 48.3717 55.5252 52.4239
19
+ S 48.2859 55.5087 52.4190
20
+ S 48.2335 55.5941 52.4113
21
+ S 48.2837 55.5636 52.4926
22
+ S 48.2553 55.5196 52.4620
23
+ S 48.2367 55.4783 52.4193
24
+ S 48.3212 55.3900 52.3837
25
+ S 48.3379 55.3753 52.4255
26
+ S 48.3673 55.4183 52.4943
27
+ S 48.5258 55.3868 52.5628
28
+ S 48.6168 55.3953 52.5416
29
+ S 48.6619 55.3885 52.6581
30
+ S 48.6944 55.3242 52.7566
31
+ S 48.7211 55.3105 52.7971
32
+ S 48.7279 55.3191 52.7382
33
+ S 48.7131 55.4125 52.7194
34
+ S 48.6671 55.4707 52.7095
35
+ S 48.6223 55.4317 52.6755
36
+ S 48.6078 55.4197 52.5978
37
+ S 48.6373 55.4139 52.6461
38
+ S 48.8094 55.4702 52.6039
39
+ S 49.0105 55.5338 52.4867
40
+ S 49.1951 55.5578 52.5222
41
+ S 49.2290 55.6328 52.6126
42
+ S 49.2813 55.6286 52.6936
43
+ S 49.3941 55.6246 52.6808
44
+ S 49.5544 55.6958 52.5647
45
+ S 49.6521 55.6843 52.5459
46
+ S 49.7836 55.6794 52.5823
47
+ S 49.8840 55.6880 52.6518
48
+ S 49.9571 55.5985 52.6720
49
+ S 50.1040 55.5036 52.6133
50
+ S 50.2028 55.4872 52.5090
51
+ S 50.2059 55.5022 52.5337
52
+ S 50.1576 55.5393 52.6269
53
+ S 50.1325 55.5268 52.6548
54
+ S 50.2342 55.5193 52.6564
55
+ S 50.3218 55.5976 52.5680
56
+ S 50.3922 55.5823 52.6117
57
+ S 50.3603 55.5624 52.5525
58
+ S 50.3098 55.5582 52.5626
59
+ S 50.2289 55.5291 52.4701
60
+ S 50.0886 55.5547 52.4278
61
+ S 50.0607 55.6218 52.4631
62
+ S 50.1048 55.7359 52.5868
63
+ S 50.1247 55.8875 52.7236
64
+ S 50.2122 56.0395 52.7892
65
+ S 50.3100 56.1796 52.8831
66
+ S 50.2781 56.1706 53.0199
67
+ S 50.1810 56.1734 53.0761
68
+ S 49.9969 56.1439 53.1418
69
+ S 49.9483 56.1504 53.2318
70
+ S 49.9932 56.2362 53.3084
71
+ S 50.0272 56.2853 53.4381
72
+ S 49.9893 56.3091 53.4872
73
+ S 49.9572 56.3169 53.4580
74
+ S 50.0333 56.3592 53.5135
75
+ S 50.1394 56.3688 53.5216
76
+ S 50.1700 56.3354 53.5778
77
+ S 50.2265 56.3053 53.6185
78
+ S 50.2913 56.2467 53.6976
79
+ S 50.4042 56.3992 53.7026
80
+ S 50.5236 56.5798 53.7256
81
+ S 50.5798 56.7039 53.8192
82
+ S 50.5692 56.6940 53.9752
83
+ S 50.5194 56.6627 54.0961
84
+ S 50.3462 56.5712 54.1204
85
+ S 50.2666 56.4521 54.1100
86
+ S 50.1898 56.4182 54.1034
87
+ S 50.1467 56.3816 54.0676
88
+ S 50.1429 56.3350 54.0401
89
+ S 50.1678 56.2430 54.1014
90
+ S 50.1012 56.1996 54.1188
91
+ S 50.0436 56.2070 54.1385
92
+ S 50.0383 56.2437 54.0613
93
+ S 50.0356 56.3366 54.0293
94
+ S 50.1105 56.3623 54.0600
95
+ S 50.2056 56.3486 54.1296
96
+ S 50.2230 56.2743 54.1877
97
+ S 50.1360 56.2927 54.3178
98
+ S 50.0362 56.3476 54.4684
99
+ S 50.0045 56.3610 54.5755
100
+ S 50.0519 56.3752 54.5727
101
+ S 50.1441 56.3901 54.5499
102
+ S 50.2385 56.4436 54.5807
103
+ S 50.2386 56.5284 54.5981
104
+ S 50.1969 56.5096 54.5950
105
+ S 50.2646 56.4014 54.4970
106
+ S 50.4167 56.2646 54.4588
107
+ S 50.5697 56.1858 54.5061
108
+ S 50.6863 56.1042 54.6813
109
+ S 50.7833 56.0737 54.7021
110
+ S 50.9282 56.0477 54.5949
111
+ S 51.0221 56.0456 54.4924
112
+ S 51.1421 55.9537 54.3996
113
+ S 51.4160 56.0025 54.3456
114
+ S 51.5494 56.0532 54.3800
115
+ S 51.6833 56.1795 54.4073
116
+ S 51.7780 56.2689 54.3466
117
+ S 51.7068 56.2343 54.1472
118
+ S 51.7413 56.2654 53.9478
119
+ S 51.7400 56.3859 53.9469
120
+ S 51.6831 56.5262 53.9671
121
+ S 51.6741 56.6064 53.9831
122
+ S 51.6962 56.6970 54.0928
123
+ S 51.7788 56.7756 54.1121
124
+ S 51.7930 56.9401 54.0205
125
+ S 51.7821 57.0020 53.9554
126
+ S 51.7372 57.0624 53.9755
127
+ S 51.6679 57.1534 54.0074
128
+ S 51.5589 57.2406 54.0726
129
+ S 51.5489 57.3361 54.1160
130
+ S 51.5159 57.3917 54.1982
131
+ S 51.5261 57.6270 54.2433
132
+ S 51.6087 57.8430 54.2043
133
+ S 51.6436 57.8725 54.1484
134
+ S 51.5757 57.7873 54.1055
135
+ S 51.5595 57.5696 53.9896
136
+ S 51.5183 57.5084 53.9505
137
+ S 51.4626 57.5925 54.0711
138
+ S 51.4179 57.6878 54.2799
139
+ S 51.4836 57.8111 54.3777
140
+ S 51.5202 57.8159 54.3775
141
+ S 51.5185 57.8443 54.3834
142
+ S 51.4702 57.8202 54.3521
143
+ S 51.4374 57.7528 54.3600
144
+ S 51.3451 57.7547 54.3976
145
+ S 51.2502 57.8001 54.3905
146
+ S 51.1332 57.8537 54.3359
147
+ S 51.0521 57.9341 54.3060
148
+ S 51.1323 57.9358 54.2793
149
+ S 51.2686 58.0228 54.1976
150
+ S 51.3569 57.9949 54.1856
151
+ S 51.3744 58.0349 54.2587
152
+ S 51.3251 58.1670 54.2931
153
+ S 51.2371 58.2164 54.2976
154
+ S 51.2680 58.2067 54.2695
155
+ S 51.2650 58.3038 54.2556
156
+ S 51.1895 58.3661 54.2079
157
+ S 51.1871 58.4468 54.2668
158
+ S 51.1886 58.4825 54.3701
159
+ S 51.1818 58.5563 54.4115
160
+ S 51.1449 58.6870 54.4324
161
+ S 51.1387 58.7821 54.4856
162
+ S 51.1427 58.7964 54.4892
163
+ S 51.1090 58.8479 54.4207
164
+ S 51.0480 58.7886 54.4245
165
+ S 51.0235 58.7280 54.4306
166
+ S 51.0692 58.7223 54.4462
167
+ S 51.1454 58.7708 54.4542
168
+ S 51.2210 58.8695 54.4551
169
+ S 51.2613 59.0263 54.4891
170
+ S 51.2988 59.1485 54.4960
171
+ S 51.2338 59.1734 54.4493
172
+ S 51.3454 59.1627 54.5009
173
+ S 51.4320 59.2369 54.5573
174
+ S 51.4805 59.3996 54.5750
175
+ S 51.5574 59.4481 54.6172
176
+ S 51.5983 59.4595 54.6712
177
+ S 51.5996 59.5271 54.6917
178
+ S 51.5854 59.6251 54.7233
179
+ S 51.5362 59.6877 54.7155
180
+ S 51.4829 59.6577 54.7642
181
+ S 51.4420 59.5610 54.7850
182
+ S 51.4594 59.5419 54.7322
183
+ S 51.3966 59.6183 54.6539
184
+ S 51.3355 59.6846 54.5751
185
+ S 51.2576 59.7035 54.5681
186
+ S 51.1125 59.7089 54.5877
187
+ S 51.1073 59.7374 54.5704
188
+ S 51.0564 59.6889 54.5807
189
+ S 50.9870 59.6625 54.6831
190
+ S 51.0060 59.6873 54.7253
191
+ S 50.9779 59.7042 54.7158
192
+ S 51.0196 59.6997 54.6449
193
+ S 51.0678 59.7678 54.5470
194
+ S 51.1160 59.8955 54.5354
195
+ S 51.1952 60.0133 54.5290
196
+ S 51.1616 60.1101 54.5856
197
+ S 51.1781 60.1871 54.6769
198
+ S 51.1002 60.3616 54.6921
199
+ S 51.0124 60.4741 54.7488
200
+ S 50.9746 60.6164 54.7728
201
+ S 51.0058 60.8444 54.8281
1clu_ligand_GppNHP_199_dock1/MCpath22.xyz ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 105
2
+ 105
3
+ S 47.9335 55.8363 52.3863
4
+ S 47.9356 55.7734 52.4167
5
+ S 47.9343 55.7844 52.4856
6
+ S 47.8990 55.8330 52.4586
7
+ S 47.8685 55.8152 52.4404
8
+ S 47.8016 55.8662 52.4605
9
+ S 47.8205 55.8943 52.4637
10
+ S 47.8056 55.8914 52.3860
11
+ S 47.8036 55.9712 52.3661
12
+ S 47.8013 56.0472 52.4379
13
+ S 47.8370 56.0825 52.4580
14
+ S 47.8110 56.0940 52.5021
15
+ S 47.8251 56.0826 52.6140
16
+ S 47.8830 56.0226 52.6588
17
+ S 47.9477 56.1026 52.5519
18
+ S 48.0375 56.1772 52.5308
19
+ S 48.0258 56.2419 52.5603
20
+ S 47.9710 56.2496 52.5256
21
+ S 47.9261 56.1473 52.4950
22
+ S 47.9437 56.0628 52.4527
23
+ S 47.9875 56.0686 52.4229
24
+ S 48.1351 55.9978 52.4003
25
+ S 48.2575 56.1087 52.3643
26
+ S 48.3299 56.2285 52.3660
27
+ S 48.4595 56.2005 52.3160
28
+ S 48.5194 56.1604 52.3168
29
+ S 48.5489 56.1144 52.3420
30
+ S 48.5545 56.1423 52.3830
31
+ S 48.5827 56.1515 52.4089
32
+ S 48.6195 56.2111 52.4549
33
+ S 48.6413 56.2984 52.5415
34
+ S 48.5918 56.3694 52.5795
35
+ S 48.5431 56.3779 52.5434
36
+ S 48.5565 56.3443 52.5241
37
+ S 48.5966 56.2699 52.5337
38
+ S 48.6156 56.2097 52.5569
39
+ S 48.6570 56.1870 52.5302
40
+ S 48.7273 56.2630 52.4658
41
+ S 48.8426 56.3067 52.5081
42
+ S 48.8771 56.3475 52.5247
43
+ S 48.9532 56.3633 52.5269
44
+ S 49.0394 56.3701 52.5622
45
+ S 49.1539 56.3888 52.7037
46
+ S 49.3098 56.4634 52.7788
47
+ S 49.4089 56.5112 52.7961
48
+ S 49.5535 56.5842 52.7756
49
+ S 49.6407 56.7403 52.7771
50
+ S 49.6224 56.8365 52.7950
51
+ S 49.5036 56.9268 52.8316
52
+ S 49.3933 56.9590 52.9269
53
+ S 49.3605 57.0022 53.0309
54
+ S 49.4334 56.9618 53.1161
55
+ S 49.5063 56.9294 53.0836
56
+ S 49.4338 56.9870 53.1535
57
+ S 49.3312 57.0724 53.2778
58
+ S 49.1481 57.0864 53.3072
59
+ S 49.1333 57.0044 53.2932
60
+ S 49.1361 57.0214 53.2509
61
+ S 49.0819 57.1233 53.2216
62
+ S 49.0483 57.2407 53.1932
63
+ S 49.0185 57.2579 53.2287
64
+ S 49.0591 57.1767 53.3234
65
+ S 49.1131 57.1923 53.3248
66
+ S 49.2430 57.0951 53.3773
67
+ S 49.3977 57.0199 53.5033
68
+ S 49.5478 57.0012 53.5773
69
+ S 49.6403 57.0486 53.5136
70
+ S 49.6843 57.0384 53.5781
71
+ S 49.7200 57.1635 53.6087
72
+ S 49.7838 57.2242 53.6195
73
+ S 49.7943 57.1934 53.6277
74
+ S 49.8907 57.1923 53.6442
75
+ S 50.0685 57.1473 53.5446
76
+ S 50.1535 57.1137 53.5047
77
+ S 50.1753 57.0670 53.4294
78
+ S 50.0662 57.0347 53.4452
79
+ S 50.0752 57.0704 53.4998
80
+ S 50.1560 57.0342 53.4498
81
+ S 50.2613 57.0319 53.5450
82
+ S 50.3792 56.9768 53.5464
83
+ S 50.3898 56.9832 53.5814
84
+ S 50.4138 56.9740 53.5136
85
+ S 50.5355 56.9763 53.4744
86
+ S 50.6005 57.0342 53.4272
87
+ S 50.5634 57.1032 53.4851
88
+ S 50.5611 57.1707 53.4701
89
+ S 50.5854 57.1915 53.4519
90
+ S 50.5819 57.2626 53.4417
91
+ S 50.5862 57.2944 53.4934
92
+ S 50.5580 57.3670 53.5387
93
+ S 50.6566 57.3420 53.5441
94
+ S 50.6545 57.2799 53.5621
95
+ S 50.6139 57.2084 53.5299
96
+ S 50.5543 57.2720 53.4339
97
+ S 50.5090 57.2678 53.3779
98
+ S 50.4874 57.3024 53.4345
99
+ S 50.6216 57.2340 53.5366
100
+ S 50.6942 57.1691 53.6789
101
+ S 50.6943 57.1715 53.6454
102
+ S 50.6875 57.2087 53.6776
103
+ S 50.6299 57.3277 53.6875
104
+ S 50.6365 57.4398 53.7041
105
+ S 50.6499 57.5952 53.7415
106
+ S 50.7750 57.6908 53.7856
107
+ S 50.7529 57.7390 53.9034
1clu_ligand_GppNHP_199_dock1/MCpath23.xyz ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 53
2
+ 53
3
+ S 47.9793 55.9022 52.4698
4
+ S 47.9665 55.9630 52.4939
5
+ S 47.9736 55.9776 52.5542
6
+ S 48.0654 55.9886 52.6643
7
+ S 48.1076 55.9551 52.6789
8
+ S 48.1024 55.9467 52.7305
9
+ S 48.0946 55.9487 52.7318
10
+ S 48.1125 55.9428 52.6566
11
+ S 48.1750 55.9531 52.5760
12
+ S 48.2174 56.0434 52.5404
13
+ S 48.2087 56.0422 52.5053
14
+ S 48.1548 56.0737 52.4605
15
+ S 48.1286 56.0287 52.3696
16
+ S 48.1090 55.9564 52.3144
17
+ S 48.0357 55.9209 52.2993
18
+ S 48.0917 55.9892 52.3546
19
+ S 48.1339 55.9743 52.4974
20
+ S 48.2202 55.9319 52.5976
21
+ S 48.1656 55.9895 52.6665
22
+ S 48.1145 55.9727 52.6683
23
+ S 48.1309 55.9616 52.6132
24
+ S 48.1823 56.0105 52.4546
25
+ S 48.2402 55.9925 52.3715
26
+ S 48.2871 55.9614 52.4210
27
+ S 48.3636 56.0492 52.4408
28
+ S 48.4260 56.2085 52.4046
29
+ S 48.4890 56.3464 52.4020
30
+ S 48.5101 56.3524 52.3675
31
+ S 48.4170 56.3121 52.3733
32
+ S 48.4535 56.2432 52.4073
33
+ S 48.4099 56.1973 52.4135
34
+ S 48.4700 56.2286 52.3636
35
+ S 48.5866 56.3095 52.2582
36
+ S 48.6967 56.3208 52.2745
37
+ S 48.7038 56.2925 52.2258
38
+ S 48.6527 56.4258 52.2598
39
+ S 48.6040 56.4759 52.2843
40
+ S 48.5538 56.4264 52.3210
41
+ S 48.5297 56.3863 52.3367
42
+ S 48.5624 56.3551 52.4202
43
+ S 48.7221 56.3764 52.4608
44
+ S 48.7845 56.4560 52.5711
45
+ S 48.8342 56.5318 52.6947
46
+ S 49.0011 56.4954 52.8160
47
+ S 49.1662 56.3886 52.9281
48
+ S 49.2848 56.1949 53.0514
49
+ S 49.3173 56.0855 53.0901
50
+ S 49.2556 56.0160 53.1425
51
+ S 49.2020 55.9224 53.2997
52
+ S 49.2238 55.8798 53.4481
53
+ S 49.2428 55.9800 53.5400
54
+ S 49.2905 56.0269 53.7009
55
+ S 49.2774 56.0660 53.8672
1clu_ligand_GppNHP_199_dock1/MCpath24.xyz ADDED
@@ -0,0 +1,177 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 175
2
+ 175
3
+ S 48.1988 55.9116 52.4283
4
+ S 48.2326 55.9197 52.4537
5
+ S 48.1751 55.9457 52.4949
6
+ S 48.1458 55.9193 52.4909
7
+ S 48.1560 55.9928 52.4820
8
+ S 48.1844 56.0521 52.5234
9
+ S 48.2517 56.1027 52.4448
10
+ S 48.3659 56.1205 52.4940
11
+ S 48.4504 56.2195 52.4283
12
+ S 48.4408 56.2083 52.4916
13
+ S 48.4197 56.2071 52.5778
14
+ S 48.4154 56.1915 52.5556
15
+ S 48.4003 56.1043 52.5962
16
+ S 48.4030 55.9700 52.6167
17
+ S 48.3723 55.9386 52.6137
18
+ S 48.3823 55.9583 52.5235
19
+ S 48.4016 56.0019 52.3976
20
+ S 48.4418 56.0294 52.3602
21
+ S 48.4189 56.0675 52.3859
22
+ S 48.4187 56.0586 52.4458
23
+ S 48.3766 55.9263 52.4696
24
+ S 48.3639 56.0085 52.3951
25
+ S 48.4757 56.1461 52.3623
26
+ S 48.6276 56.2122 52.3258
27
+ S 48.6066 56.1664 52.3263
28
+ S 48.5467 56.2181 52.3856
29
+ S 48.5362 56.3505 52.3888
30
+ S 48.5667 56.3450 52.4444
31
+ S 48.6278 56.3454 52.4756
32
+ S 48.6873 56.3744 52.3835
33
+ S 48.6955 56.3365 52.4520
34
+ S 48.6235 56.2266 52.5376
35
+ S 48.5508 56.2092 52.6129
36
+ S 48.4254 56.2281 52.5889
37
+ S 48.3639 56.2808 52.5133
38
+ S 48.2599 56.3794 52.4446
39
+ S 48.3386 56.3911 52.3387
40
+ S 48.3365 56.4006 52.3387
41
+ S 48.3353 56.4390 52.3530
42
+ S 48.3736 56.3039 52.3937
43
+ S 48.2876 56.2939 52.4553
44
+ S 48.1735 56.3854 52.3995
45
+ S 48.1413 56.4694 52.3668
46
+ S 48.1269 56.4876 52.3568
47
+ S 48.1061 56.4788 52.3353
48
+ S 48.1419 56.4615 52.3022
49
+ S 48.2344 56.5197 52.4201
50
+ S 48.2961 56.5775 52.4968
51
+ S 48.3156 56.6737 52.5166
52
+ S 48.3954 56.7232 52.4825
53
+ S 48.4310 56.8235 52.4747
54
+ S 48.4668 56.9725 52.4927
55
+ S 48.4488 57.0450 52.4780
56
+ S 48.3608 57.0850 52.5003
57
+ S 48.2880 57.1335 52.5478
58
+ S 48.3179 57.1853 52.4974
59
+ S 48.3869 57.2576 52.4406
60
+ S 48.3426 57.2972 52.4920
61
+ S 48.2735 57.3916 52.5427
62
+ S 48.3017 57.5016 52.5574
63
+ S 48.3397 57.5757 52.6718
64
+ S 48.3271 57.7119 52.7625
65
+ S 48.2405 57.7159 52.7488
66
+ S 48.2332 57.6621 52.6851
67
+ S 48.4090 57.6273 52.6224
68
+ S 48.5103 57.6992 52.5468
69
+ S 48.6401 57.7000 52.4987
70
+ S 48.6714 57.6618 52.4702
71
+ S 48.5958 57.6620 52.4937
72
+ S 48.7002 57.7129 52.4872
73
+ S 48.7367 57.7898 52.4874
74
+ S 48.8093 57.8135 52.5595
75
+ S 48.7577 57.8881 52.5728
76
+ S 48.6452 57.9491 52.5492
77
+ S 48.5789 57.8768 52.6448
78
+ S 48.5442 57.7071 52.7734
79
+ S 48.5923 57.6334 52.9113
80
+ S 48.7132 57.6682 53.0924
81
+ S 48.7376 57.7292 53.3054
82
+ S 48.6515 57.8011 53.4271
83
+ S 48.5585 57.7541 53.6073
84
+ S 48.4801 57.7741 53.7182
85
+ S 48.4720 57.7794 53.7737
86
+ S 48.4656 57.9154 53.7715
87
+ S 48.4467 58.0520 53.8150
88
+ S 48.3839 58.1233 53.8439
89
+ S 48.3345 58.1102 53.7754
90
+ S 48.2625 58.1311 53.7582
91
+ S 48.2917 58.1586 53.7809
92
+ S 48.3656 58.2086 53.8214
93
+ S 48.4006 58.2383 53.8482
94
+ S 48.3048 58.2617 53.7693
95
+ S 48.2311 58.2066 53.6926
96
+ S 48.1057 58.1460 53.6345
97
+ S 47.9832 58.1697 53.5725
98
+ S 47.9432 58.2939 53.5766
99
+ S 47.9773 58.3685 53.5531
100
+ S 47.9959 58.4565 53.5483
101
+ S 48.0002 58.5439 53.6845
102
+ S 47.9422 58.6710 53.7002
103
+ S 47.9862 58.8239 53.6613
104
+ S 47.9936 58.8900 53.5746
105
+ S 48.0090 58.9193 53.5483
106
+ S 48.0524 58.9509 53.4629
107
+ S 48.1408 58.9319 53.4637
108
+ S 48.1474 58.9468 53.5039
109
+ S 48.0832 59.0131 53.4273
110
+ S 48.0706 59.0604 53.3043
111
+ S 48.0112 59.0541 53.2234
112
+ S 48.0368 59.1131 53.2433
113
+ S 48.1333 59.2338 53.2388
114
+ S 48.1720 59.3983 53.2361
115
+ S 48.2065 59.5892 53.3287
116
+ S 48.1529 59.7332 53.3757
117
+ S 48.1806 59.8159 53.3639
118
+ S 48.1053 59.7823 53.4126
119
+ S 48.0369 59.7208 53.4579
120
+ S 48.0029 59.7773 53.4037
121
+ S 48.0105 59.8244 53.3959
122
+ S 48.1125 59.7933 53.4496
123
+ S 48.2053 59.8207 53.5163
124
+ S 48.3118 59.8634 53.5272
125
+ S 48.3676 59.8998 53.5523
126
+ S 48.3812 59.9693 53.6706
127
+ S 48.3162 60.0219 53.7364
128
+ S 48.3139 60.0293 53.7113
129
+ S 48.2115 60.0643 53.6141
130
+ S 48.1677 60.0903 53.5549
131
+ S 48.1796 60.0612 53.5744
132
+ S 48.2101 60.0918 53.6046
133
+ S 48.2201 60.2448 53.5286
134
+ S 48.1850 60.3806 53.5171
135
+ S 48.1734 60.4171 53.5153
136
+ S 48.2355 60.5303 53.4876
137
+ S 48.2442 60.6177 53.6420
138
+ S 48.1764 60.6821 53.7942
139
+ S 48.0832 60.6709 53.8981
140
+ S 48.0900 60.6635 53.9473
141
+ S 48.0946 60.6303 54.0576
142
+ S 48.1605 60.5374 54.2814
143
+ S 48.2191 60.4606 54.4767
144
+ S 48.2504 60.4906 54.6433
145
+ S 48.2425 60.4921 54.7833
146
+ S 48.3043 60.4993 54.8051
147
+ S 48.3680 60.5354 54.7944
148
+ S 48.3790 60.5108 54.8065
149
+ S 48.3674 60.4703 54.8032
150
+ S 48.4957 60.5705 54.7992
151
+ S 48.5523 60.7000 54.7781
152
+ S 48.6191 60.8360 54.8117
153
+ S 48.6922 60.8378 54.7580
154
+ S 48.7384 60.7996 54.7382
155
+ S 48.7296 60.8090 54.7442
156
+ S 48.6990 60.9177 54.7123
157
+ S 48.6697 61.0022 54.7832
158
+ S 48.6345 61.0080 54.8091
159
+ S 48.5962 61.0594 54.7354
160
+ S 48.5906 61.1533 54.6602
161
+ S 48.6267 61.2270 54.6203
162
+ S 48.6442 61.2933 54.6506
163
+ S 48.7472 61.4499 54.6592
164
+ S 48.8115 61.5438 54.6157
165
+ S 48.8833 61.5778 54.5744
166
+ S 49.0547 61.5182 54.5322
167
+ S 49.2751 61.3947 54.4722
168
+ S 49.3728 61.2908 54.4700
169
+ S 49.4144 61.2010 54.4953
170
+ S 49.4165 61.1043 54.4887
171
+ S 49.4965 61.1149 54.4656
172
+ S 49.5879 61.1469 54.4982
173
+ S 49.7410 61.1709 54.5772
174
+ S 49.8926 61.1961 54.6502
175
+ S 49.9236 61.2237 54.6617
176
+ S 49.8835 61.2508 54.7368
177
+ S 49.8579 61.2713 54.8018
1clu_ligand_GppNHP_199_dock1/MCpath25.xyz ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 63
2
+ 63
3
+ S 48.0420 55.8465 52.3793
4
+ S 48.0474 55.8366 52.4339
5
+ S 48.0203 55.9005 52.4494
6
+ S 48.0617 55.9977 52.4333
7
+ S 48.0386 56.0317 52.4718
8
+ S 48.0769 56.0263 52.4849
9
+ S 48.1102 55.9647 52.4315
10
+ S 48.2191 55.9410 52.4280
11
+ S 48.2309 55.9172 52.4482
12
+ S 48.1280 55.9382 52.4445
13
+ S 48.1630 55.9355 52.4224
14
+ S 48.2254 56.0195 52.4489
15
+ S 48.2800 56.1429 52.5303
16
+ S 48.3449 56.2093 52.5633
17
+ S 48.3500 56.2459 52.5771
18
+ S 48.3747 56.1891 52.6487
19
+ S 48.4277 56.2242 52.6659
20
+ S 48.4601 56.2461 52.6873
21
+ S 48.4556 56.2869 52.7074
22
+ S 48.3571 56.3503 52.6954
23
+ S 48.2559 56.3966 52.5774
24
+ S 48.2598 56.3254 52.5752
25
+ S 48.3350 56.2802 52.6606
26
+ S 48.3774 56.2407 52.6928
27
+ S 48.4452 56.2836 52.6120
28
+ S 48.4099 56.3140 52.5704
29
+ S 48.4052 56.3301 52.5776
30
+ S 48.3381 56.2660 52.6905
31
+ S 48.3952 56.2595 52.6869
32
+ S 48.5189 56.2442 52.5722
33
+ S 48.5454 56.1723 52.4933
34
+ S 48.5147 56.1488 52.4660
35
+ S 48.4452 56.1760 52.4975
36
+ S 48.4938 56.2182 52.5160
37
+ S 48.5697 56.2264 52.6203
38
+ S 48.6369 56.2590 52.7134
39
+ S 48.6664 56.3200 52.7631
40
+ S 48.7006 56.2765 52.7105
41
+ S 48.7017 56.2580 52.7402
42
+ S 48.6876 56.4108 52.7874
43
+ S 48.7227 56.4870 52.7245
44
+ S 48.7195 56.4858 52.7044
45
+ S 48.7096 56.3975 52.6946
46
+ S 48.6630 56.3281 52.6370
47
+ S 48.5638 56.3192 52.6279
48
+ S 48.4403 56.3763 52.5210
49
+ S 48.4188 56.4227 52.4647
50
+ S 48.4447 56.4384 52.3704
51
+ S 48.5316 56.4750 52.3270
52
+ S 48.5868 56.4778 52.2640
53
+ S 48.6077 56.4203 52.2910
54
+ S 48.6505 56.2990 52.3032
55
+ S 48.6368 56.2670 52.2176
56
+ S 48.6873 56.3151 52.2184
57
+ S 48.7034 56.3147 52.3364
58
+ S 48.6337 56.2684 52.4754
59
+ S 48.5983 56.3202 52.6675
60
+ S 48.5511 56.3870 52.7710
61
+ S 48.5235 56.4300 52.8456
62
+ S 48.5568 56.4562 53.1223
63
+ S 48.6069 56.4419 53.3173
64
+ S 48.7192 56.5366 53.5893
65
+ S 48.8837 56.6161 53.9306
1clu_ligand_GppNHP_199_dock1/MCpath26.xyz ADDED
@@ -0,0 +1,118 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 116
2
+ 116
3
+ S 48.0220 55.7210 52.5316
4
+ S 47.9676 55.6603 52.6075
5
+ S 48.0044 55.6744 52.6283
6
+ S 48.1259 55.7168 52.6157
7
+ S 48.1378 55.7017 52.5537
8
+ S 48.2094 55.6390 52.5637
9
+ S 48.3077 55.5951 52.5757
10
+ S 48.3096 55.6662 52.5719
11
+ S 48.3100 55.7268 52.6508
12
+ S 48.2309 55.7926 52.6779
13
+ S 48.2208 55.8156 52.6911
14
+ S 48.1777 55.8912 52.6165
15
+ S 48.1683 55.9034 52.6463
16
+ S 48.2657 55.9658 52.6263
17
+ S 48.2770 56.0449 52.6495
18
+ S 48.2404 55.9921 52.7744
19
+ S 48.3146 55.9662 52.8142
20
+ S 48.4322 56.0105 52.7789
21
+ S 48.5197 56.0214 52.7462
22
+ S 48.5241 56.0733 52.7332
23
+ S 48.5855 56.2045 52.7061
24
+ S 48.5489 56.2118 52.6826
25
+ S 48.5140 56.1516 52.6735
26
+ S 48.5242 56.1562 52.7257
27
+ S 48.5497 56.1051 52.7364
28
+ S 48.5680 56.0360 52.6897
29
+ S 48.5645 56.0951 52.6931
30
+ S 48.5078 56.1797 52.7337
31
+ S 48.4764 56.2349 52.6880
32
+ S 48.4816 56.2233 52.6670
33
+ S 48.5133 56.1459 52.6533
34
+ S 48.5632 56.0824 52.6890
35
+ S 48.5742 56.0799 52.6663
36
+ S 48.6083 56.2128 52.6096
37
+ S 48.6750 56.2879 52.5256
38
+ S 48.6764 56.2540 52.3884
39
+ S 48.6270 56.2361 52.3518
40
+ S 48.5487 56.1763 52.3336
41
+ S 48.5018 56.2352 52.3823
42
+ S 48.4418 56.3262 52.3864
43
+ S 48.4403 56.4295 52.3834
44
+ S 48.4015 56.4289 52.4053
45
+ S 48.4392 56.4414 52.4188
46
+ S 48.4853 56.4634 52.4522
47
+ S 48.5539 56.4190 52.5024
48
+ S 48.6735 56.3963 52.4568
49
+ S 48.7459 56.4215 52.4550
50
+ S 48.7747 56.4798 52.5630
51
+ S 48.7629 56.4634 52.6461
52
+ S 48.7679 56.5065 52.5922
53
+ S 48.6925 56.5780 52.4673
54
+ S 48.6088 56.5878 52.4006
55
+ S 48.4894 56.5404 52.3910
56
+ S 48.4565 56.5678 52.3999
57
+ S 48.3904 56.5926 52.4204
58
+ S 48.3374 56.5658 52.4810
59
+ S 48.3387 56.5066 52.5385
60
+ S 48.2750 56.4564 52.5404
61
+ S 48.2776 56.4703 52.3905
62
+ S 48.3689 56.5174 52.3826
63
+ S 48.3775 56.4764 52.4710
64
+ S 48.3969 56.4204 52.5442
65
+ S 48.4246 56.4562 52.6038
66
+ S 48.4277 56.4929 52.6187
67
+ S 48.4309 56.5884 52.6945
68
+ S 48.4067 56.6698 52.7374
69
+ S 48.3432 56.6773 52.6968
70
+ S 48.3283 56.5720 52.6495
71
+ S 48.3109 56.5273 52.5959
72
+ S 48.2096 56.4969 52.5681
73
+ S 48.1830 56.5371 52.5621
74
+ S 48.2364 56.5545 52.6291
75
+ S 48.2893 56.4788 52.6677
76
+ S 48.3710 56.4015 52.7226
77
+ S 48.4626 56.3445 52.7372
78
+ S 48.4044 56.3994 52.7581
79
+ S 48.4052 56.3867 52.8012
80
+ S 48.4971 56.3434 52.7504
81
+ S 48.5491 56.3134 52.6639
82
+ S 48.5622 56.3555 52.5707
83
+ S 48.4733 56.3963 52.5124
84
+ S 48.4683 56.4205 52.4183
85
+ S 48.4631 56.4038 52.3270
86
+ S 48.3940 56.4709 52.2326
87
+ S 48.2957 56.5026 52.2278
88
+ S 48.3676 56.5403 52.2731
89
+ S 48.4109 56.6123 52.3271
90
+ S 48.3827 56.6393 52.2475
91
+ S 48.4009 56.6513 52.2647
92
+ S 48.4690 56.7394 52.3522
93
+ S 48.3936 57.0824 52.4590
94
+ S 48.2832 57.4760 52.5420
95
+ S 48.1626 57.8319 52.7038
96
+ S 48.0692 58.0091 52.8798
97
+ S 48.0447 57.9605 53.0562
98
+ S 47.9420 57.8049 53.2322
99
+ S 48.0095 57.6876 53.3891
100
+ S 48.1301 57.7174 53.6252
101
+ S 48.2137 57.7542 53.7263
102
+ S 48.3115 57.8152 53.7943
103
+ S 48.4348 57.8455 53.7946
104
+ S 48.5922 57.8618 53.8013
105
+ S 48.6195 57.8899 53.8061
106
+ S 48.5773 57.8780 53.8264
107
+ S 48.5278 57.8478 53.7545
108
+ S 48.4335 57.8286 53.6489
109
+ S 48.4004 57.8437 53.5754
110
+ S 48.3442 57.9418 53.5433
111
+ S 48.3295 58.0824 53.4933
112
+ S 48.3145 58.2355 53.4164
113
+ S 48.2374 58.2872 53.4130
114
+ S 48.2308 58.4021 53.4170
115
+ S 48.1845 58.4671 53.4570
116
+ S 48.0863 58.6090 53.6099
117
+ S 48.1721 58.6888 53.7876
118
+ S 48.2063 58.7448 53.9301
1clu_ligand_GppNHP_199_dock1/MCpath27.xyz ADDED
@@ -0,0 +1,61 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 59
2
+ 59
3
+ S 47.8553 55.8575 52.3674
4
+ S 47.8448 55.8697 52.3762
5
+ S 47.8482 55.9067 52.4505
6
+ S 47.8398 55.8885 52.4594
7
+ S 47.8892 55.8259 52.4668
8
+ S 47.8215 55.7969 52.4913
9
+ S 47.7957 55.8353 52.5251
10
+ S 47.7956 55.8807 52.5676
11
+ S 47.8508 55.8791 52.5118
12
+ S 47.9519 55.9094 52.4888
13
+ S 48.0508 55.8981 52.4924
14
+ S 48.1079 56.0667 52.4511
15
+ S 48.1228 56.1890 52.5016
16
+ S 48.1708 56.1998 52.5728
17
+ S 48.2161 56.1791 52.6383
18
+ S 48.3196 56.1267 52.6243
19
+ S 48.4006 56.1269 52.6425
20
+ S 48.4848 56.0937 52.6770
21
+ S 48.5583 56.1141 52.7313
22
+ S 48.5973 56.1805 52.7833
23
+ S 48.5959 56.1169 52.6820
24
+ S 48.6301 56.1170 52.6785
25
+ S 48.6415 56.1281 52.6093
26
+ S 48.8053 56.1964 52.6410
27
+ S 48.8818 56.2300 52.8089
28
+ S 48.9608 56.3322 52.9634
29
+ S 49.0666 56.3955 53.0178
30
+ S 49.1471 56.3575 53.0295
31
+ S 49.1704 56.2832 53.0865
32
+ S 49.1067 56.3208 53.2360
33
+ S 49.1521 56.2357 53.3742
34
+ S 49.2436 56.1302 53.3622
35
+ S 49.2996 56.1265 53.2274
36
+ S 49.2728 56.1224 53.1864
37
+ S 49.2007 56.0168 53.0965
38
+ S 49.1808 56.0296 53.0621
39
+ S 49.2233 56.1133 53.0456
40
+ S 49.2738 56.1581 53.0967
41
+ S 49.3359 56.1284 53.0967
42
+ S 49.3929 56.2202 53.1583
43
+ S 49.3892 56.3088 53.3193
44
+ S 49.3755 56.3352 53.4027
45
+ S 49.2785 56.3645 53.4781
46
+ S 49.2484 56.3806 53.5422
47
+ S 49.2361 56.4102 53.5614
48
+ S 49.2983 56.4604 53.5177
49
+ S 49.2906 56.5027 53.5030
50
+ S 49.3013 56.4113 53.5100
51
+ S 49.3112 56.3939 53.4654
52
+ S 49.3682 56.4750 53.4898
53
+ S 49.4784 56.5849 53.5320
54
+ S 49.6095 56.5927 53.5945
55
+ S 49.6022 56.5991 53.5923
56
+ S 49.5878 56.5757 53.6533
57
+ S 49.5929 56.5505 53.6727
58
+ S 49.5425 56.6071 53.7168
59
+ S 49.5278 56.6406 53.6894
60
+ S 49.5754 56.5826 53.7336
61
+ S 49.6138 56.5102 53.8199
1clu_ligand_GppNHP_199_dock1/MCpath28.xyz ADDED
@@ -0,0 +1,51 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 49
2
+ 49
3
+ S 48.0341 55.6985 52.4620
4
+ S 48.0683 55.7931 52.3784
5
+ S 48.1058 55.8353 52.3866
6
+ S 48.0582 55.8178 52.3893
7
+ S 48.0865 55.8520 52.3581
8
+ S 48.1644 55.9133 52.3784
9
+ S 48.2122 55.8492 52.3956
10
+ S 48.2061 55.8516 52.4665
11
+ S 48.1121 55.8174 52.5086
12
+ S 48.0518 55.8295 52.4834
13
+ S 48.0897 55.8960 52.3952
14
+ S 48.1225 55.9346 52.3683
15
+ S 48.0974 55.9616 52.3852
16
+ S 48.1515 55.8881 52.4718
17
+ S 48.2158 55.9159 52.4521
18
+ S 48.2569 55.9558 52.5173
19
+ S 48.2407 56.0746 52.6530
20
+ S 48.2361 56.1107 52.7700
21
+ S 48.2017 56.0266 52.8012
22
+ S 48.1551 56.0482 52.6786
23
+ S 48.1722 56.0524 52.5917
24
+ S 48.2062 56.0611 52.4993
25
+ S 48.2967 56.1560 52.5133
26
+ S 48.3969 56.1532 52.5435
27
+ S 48.4709 56.1173 52.4870
28
+ S 48.4736 56.1186 52.3492
29
+ S 48.5074 56.1115 52.3123
30
+ S 48.6134 56.2860 52.3385
31
+ S 48.7064 56.4463 52.4157
32
+ S 48.7283 56.5454 52.4796
33
+ S 48.8023 56.5168 52.4305
34
+ S 48.7468 56.4631 52.4863
35
+ S 48.7028 56.4427 52.5525
36
+ S 48.6880 56.5010 52.5639
37
+ S 48.6911 56.5144 52.5693
38
+ S 48.6201 56.4873 52.6306
39
+ S 48.5142 56.5274 52.6650
40
+ S 48.5525 56.5336 52.5884
41
+ S 48.6078 56.5187 52.6241
42
+ S 48.6247 56.4649 52.6962
43
+ S 48.6516 56.4991 52.8091
44
+ S 48.6471 56.5042 52.8653
45
+ S 48.6167 56.4531 53.0091
46
+ S 48.5575 56.3824 53.2151
47
+ S 48.4936 56.3223 53.3978
48
+ S 48.4707 56.2042 53.5410
49
+ S 48.4869 56.1643 53.6215
50
+ S 48.4326 56.1757 53.6914
51
+ S 48.4211 56.0579 53.8278
1clu_ligand_GppNHP_199_dock1/MCpath29.xyz ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 53
2
+ 53
3
+ S 47.9108 55.7273 52.3232
4
+ S 47.8738 55.6953 52.3716
5
+ S 47.9106 55.6489 52.4191
6
+ S 47.9721 55.6573 52.4534
7
+ S 48.0278 55.6753 52.4507
8
+ S 48.1238 55.6257 52.4790
9
+ S 48.0749 55.6365 52.4643
10
+ S 48.0483 55.6567 52.4396
11
+ S 48.0256 55.7211 52.4380
12
+ S 48.0551 55.7018 52.5056
13
+ S 48.0922 55.6766 52.5409
14
+ S 48.0526 55.6226 52.5839
15
+ S 48.0666 55.6534 52.5478
16
+ S 48.1289 55.5902 52.5454
17
+ S 48.1706 55.5917 52.5120
18
+ S 48.2263 55.6633 52.5206
19
+ S 48.2928 55.6554 52.5317
20
+ S 48.3947 55.6796 52.5132
21
+ S 48.4074 55.6612 52.5971
22
+ S 48.4011 55.5571 52.5831
23
+ S 48.4110 55.5745 52.4826
24
+ S 48.3793 55.5862 52.3820
25
+ S 48.4065 55.4905 52.2814
26
+ S 48.4224 55.4634 52.2894
27
+ S 48.4117 55.5285 52.3073
28
+ S 48.4508 55.4368 52.3318
29
+ S 48.4326 55.3772 52.4590
30
+ S 48.4565 55.4493 52.4760
31
+ S 48.4893 55.4891 52.4722
32
+ S 48.5714 55.4834 52.4597
33
+ S 48.7265 55.4787 52.4782
34
+ S 48.7587 55.5078 52.4363
35
+ S 48.7842 55.6160 52.4939
36
+ S 48.7512 55.6685 52.5035
37
+ S 48.7754 55.6376 52.5039
38
+ S 48.7050 55.6396 52.5814
39
+ S 48.6451 55.5685 52.5736
40
+ S 48.6243 55.4984 52.5445
41
+ S 48.5231 55.5067 52.6264
42
+ S 48.5298 55.5160 52.6986
43
+ S 48.5518 55.6002 52.7026
44
+ S 48.5530 55.5843 52.7302
45
+ S 48.5802 55.4623 52.8598
46
+ S 48.6137 55.3019 52.9555
47
+ S 48.6066 55.2526 53.1948
48
+ S 48.6390 55.3419 53.4221
49
+ S 48.7577 55.4623 53.5846
50
+ S 48.7900 55.5558 53.7951
51
+ S 48.7988 55.6668 53.8931
52
+ S 48.7406 55.7672 53.8719
53
+ S 48.6564 55.8980 53.7600
54
+ S 48.6827 56.1369 53.7976
55
+ S 48.7249 56.3913 53.9456
1clu_ligand_GppNHP_199_dock1/MCpath3.xyz ADDED
@@ -0,0 +1,72 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 70
2
+ 70
3
+ S 47.9257 55.9416 52.3987
4
+ S 47.8536 55.9982 52.5086
5
+ S 47.8069 56.0206 52.5486
6
+ S 47.8067 56.0052 52.5583
7
+ S 47.8362 56.0379 52.6316
8
+ S 47.9812 56.0870 52.6395
9
+ S 48.1370 56.1893 52.6371
10
+ S 48.1924 56.1730 52.6302
11
+ S 48.2814 56.1219 52.5663
12
+ S 48.3212 56.1587 52.5247
13
+ S 48.2532 56.2200 52.5326
14
+ S 48.1481 56.2423 52.5228
15
+ S 48.1800 56.2602 52.4184
16
+ S 48.3008 56.2326 52.4023
17
+ S 48.2490 56.1682 52.4754
18
+ S 48.2545 56.0223 52.5626
19
+ S 48.3920 55.9354 52.6302
20
+ S 48.4589 56.0955 52.6914
21
+ S 48.5366 56.1883 52.7056
22
+ S 48.4774 56.2111 52.6355
23
+ S 48.3590 56.1774 52.6475
24
+ S 48.3228 56.2538 52.6030
25
+ S 48.4435 56.3825 52.5003
26
+ S 48.4702 56.4651 52.4822
27
+ S 48.3874 56.5772 52.5241
28
+ S 48.3452 56.4807 52.6034
29
+ S 48.3671 56.3454 52.6154
30
+ S 48.4340 56.2043 52.5036
31
+ S 48.4672 56.1137 52.4383
32
+ S 48.5205 56.1793 52.5053
33
+ S 48.4844 56.2986 52.6057
34
+ S 48.4400 56.3278 52.7375
35
+ S 48.4437 56.3176 52.7965
36
+ S 48.4708 56.3805 52.8191
37
+ S 48.4991 56.4271 52.7901
38
+ S 48.5263 56.4661 52.8195
39
+ S 48.5433 56.5940 52.7286
40
+ S 48.5079 56.6702 52.6864
41
+ S 48.5521 56.7290 52.6751
42
+ S 48.6598 56.8114 52.5548
43
+ S 48.6948 56.9817 52.4964
44
+ S 48.6288 57.0367 52.4852
45
+ S 48.6106 57.0290 52.4505
46
+ S 48.5513 57.0845 52.4145
47
+ S 48.5833 57.1698 52.4681
48
+ S 48.5851 57.2024 52.5573
49
+ S 48.5436 57.2485 52.5519
50
+ S 48.4860 57.2506 52.5397
51
+ S 48.4726 57.2322 52.5162
52
+ S 48.4198 57.2016 52.5834
53
+ S 48.3108 57.1448 52.5543
54
+ S 48.2681 57.1162 52.6071
55
+ S 48.2490 57.1809 52.6876
56
+ S 48.2086 57.3278 52.7757
57
+ S 48.2356 57.4465 52.7970
58
+ S 48.4039 57.5852 52.7598
59
+ S 48.5622 57.7333 52.7012
60
+ S 48.6046 57.7485 52.7065
61
+ S 48.6427 57.7477 52.6850
62
+ S 48.6614 57.7031 52.6988
63
+ S 48.6710 57.6999 52.7415
64
+ S 48.7179 57.7160 52.7252
65
+ S 48.7153 57.7124 52.6856
66
+ S 48.6739 57.7218 52.7585
67
+ S 48.7133 57.7724 52.8123
68
+ S 48.6431 57.7696 52.8853
69
+ S 48.5439 57.7051 53.0125
70
+ S 48.4701 57.5922 53.2634
71
+ S 48.4787 57.4805 53.5519
72
+ S 48.5357 57.4706 53.8776
1clu_ligand_GppNHP_199_dock1/MCpath30.xyz ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 88
2
+ 88
3
+ S 48.0359 55.6741 52.4284
4
+ S 48.0171 55.7027 52.4712
5
+ S 47.9863 55.7156 52.5056
6
+ S 48.0291 55.7387 52.5468
7
+ S 48.0582 55.7688 52.6227
8
+ S 48.0759 55.7390 52.6785
9
+ S 48.0168 55.6444 52.5655
10
+ S 47.9915 55.5281 52.4765
11
+ S 48.0537 55.5088 52.4215
12
+ S 48.1379 55.5328 52.3975
13
+ S 48.1758 55.6635 52.4122
14
+ S 48.2159 55.7022 52.4962
15
+ S 48.2694 55.6828 52.4857
16
+ S 48.3580 55.6525 52.4919
17
+ S 48.4340 55.5377 52.5307
18
+ S 48.4686 55.5394 52.5701
19
+ S 48.5260 55.5739 52.4843
20
+ S 48.5075 55.5515 52.4879
21
+ S 48.4744 55.5808 52.4141
22
+ S 48.4170 55.5912 52.4243
23
+ S 48.4034 55.6095 52.3503
24
+ S 48.3720 55.5023 52.3640
25
+ S 48.3146 55.4942 52.4026
26
+ S 48.2526 55.5754 52.4523
27
+ S 48.2802 55.5200 52.4906
28
+ S 48.3032 55.4216 52.5465
29
+ S 48.3826 55.3661 52.6104
30
+ S 48.3879 55.3538 52.6406
31
+ S 48.2971 55.3750 52.6122
32
+ S 48.3379 55.4313 52.5415
33
+ S 48.4410 55.3771 52.4681
34
+ S 48.5676 55.3519 52.5004
35
+ S 48.7368 55.4614 52.5273
36
+ S 48.8742 55.5593 52.5247
37
+ S 48.9477 55.6177 52.4914
38
+ S 48.9280 55.5603 52.5455
39
+ S 49.0115 55.5447 52.4951
40
+ S 49.1115 55.6412 52.4038
41
+ S 49.1401 55.6767 52.4113
42
+ S 49.1936 55.6032 52.5201
43
+ S 49.2796 55.4918 52.6347
44
+ S 49.4265 55.4385 52.7187
45
+ S 49.4712 55.4747 52.8469
46
+ S 49.4091 55.5082 52.9061
47
+ S 49.3408 55.5113 52.9376
48
+ S 49.4065 55.4560 53.0067
49
+ S 49.4219 55.4748 53.0869
50
+ S 49.3679 55.4918 53.1492
51
+ S 49.2330 55.4521 53.1749
52
+ S 49.2983 55.5024 53.1819
53
+ S 49.3992 55.5831 53.2403
54
+ S 49.4730 55.5827 53.2759
55
+ S 49.5043 55.5795 53.4079
56
+ S 49.4498 55.6620 53.5353
57
+ S 49.3870 55.6687 53.7140
58
+ S 49.3417 55.6866 53.7834
59
+ S 49.3266 55.7546 53.8051
60
+ S 49.2471 55.8801 53.8198
61
+ S 49.1513 55.9613 53.6875
62
+ S 49.0550 56.0882 53.6100
63
+ S 49.0325 56.2542 53.4725
64
+ S 49.1032 56.4721 53.3797
65
+ S 49.1967 56.6234 53.3748
66
+ S 49.2313 56.7159 53.3750
67
+ S 49.2215 56.7311 53.3279
68
+ S 49.1878 56.6550 53.4156
69
+ S 49.2969 56.5471 53.4955
70
+ S 49.3516 56.5080 53.5859
71
+ S 49.3587 56.6822 53.6837
72
+ S 49.3808 56.7948 53.7121
73
+ S 49.3661 56.9100 53.6452
74
+ S 49.4114 56.9637 53.5060
75
+ S 49.3507 56.9941 53.4174
76
+ S 49.2850 56.9444 53.4455
77
+ S 49.3007 56.8742 53.4545
78
+ S 49.3497 56.7777 53.3385
79
+ S 49.3509 56.6427 53.3346
80
+ S 49.4207 56.6901 53.4409
81
+ S 49.5085 56.8122 53.4921
82
+ S 49.5749 56.8671 53.5632
83
+ S 49.5391 56.9510 53.5893
84
+ S 49.5640 57.0216 53.6175
85
+ S 49.5615 57.1415 53.6581
86
+ S 49.5918 57.1931 53.6432
87
+ S 49.5736 57.2932 53.7208
88
+ S 49.5273 57.3875 53.6908
89
+ S 49.5861 57.5142 53.7740
90
+ S 49.6540 57.5881 53.8779
1clu_ligand_GppNHP_199_dock1/MCpath31.xyz ADDED
@@ -0,0 +1,440 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 438
2
+ 438
3
+ S 48.0282 55.6567 52.4580
4
+ S 47.9630 55.6832 52.4634
5
+ S 47.8597 55.7332 52.4398
6
+ S 47.7941 55.7212 52.4280
7
+ S 47.7384 55.7083 52.3464
8
+ S 47.7133 55.6796 52.3778
9
+ S 47.7503 55.6169 52.3389
10
+ S 47.7852 55.5947 52.3301
11
+ S 47.7703 55.5834 52.3482
12
+ S 47.7569 55.6026 52.2742
13
+ S 47.8017 55.6016 52.2667
14
+ S 47.7490 55.6169 52.2717
15
+ S 47.7873 55.5596 52.2588
16
+ S 47.7900 55.5977 52.2965
17
+ S 47.8709 55.7134 52.3185
18
+ S 48.0368 55.7749 52.3832
19
+ S 48.2150 55.8661 52.5191
20
+ S 48.2952 55.9566 52.5609
21
+ S 48.3750 55.9925 52.5496
22
+ S 48.3532 56.0427 52.5738
23
+ S 48.3989 56.0209 52.5348
24
+ S 48.4494 55.9855 52.6035
25
+ S 48.4706 56.0879 52.6954
26
+ S 48.5600 56.2783 52.7661
27
+ S 48.5835 56.3323 52.7325
28
+ S 48.6364 56.3724 52.7352
29
+ S 48.7154 56.4345 52.8079
30
+ S 48.6874 56.4304 52.7521
31
+ S 48.7465 56.3880 52.7536
32
+ S 48.8881 56.2894 52.7036
33
+ S 48.9651 56.2170 52.6441
34
+ S 48.9440 56.0285 52.7446
35
+ S 48.8636 55.8983 52.8600
36
+ S 48.9381 55.9012 52.9432
37
+ S 49.0038 55.9046 52.9805
38
+ S 49.0522 55.8787 52.9973
39
+ S 49.0876 55.9748 52.9723
40
+ S 49.0770 55.9543 52.9974
41
+ S 49.0009 55.9881 52.9791
42
+ S 48.9550 55.9998 53.0602
43
+ S 48.9046 56.0536 53.1759
44
+ S 48.8739 56.1428 53.2037
45
+ S 48.9443 56.1506 53.2070
46
+ S 49.0561 56.1082 53.1613
47
+ S 49.0407 56.0646 53.0623
48
+ S 49.0797 56.1242 53.0418
49
+ S 49.1426 56.1199 53.2105
50
+ S 49.2348 56.0278 53.3828
51
+ S 49.3911 56.0566 53.4393
52
+ S 49.5605 56.0443 53.4186
53
+ S 49.6940 56.1096 53.4781
54
+ S 49.8283 56.3014 53.5189
55
+ S 49.9128 56.4364 53.4365
56
+ S 49.8871 56.4777 53.3410
57
+ S 49.8985 56.4002 53.2289
58
+ S 49.8526 56.3054 53.2377
59
+ S 49.8075 56.2334 53.2232
60
+ S 49.7198 56.2292 53.1533
61
+ S 49.7064 56.2325 53.1242
62
+ S 49.7552 56.2429 53.1221
63
+ S 49.8869 56.2945 53.1573
64
+ S 49.9062 56.2421 53.0991
65
+ S 49.9538 56.1204 53.1352
66
+ S 50.0114 56.1037 53.1840
67
+ S 50.1607 56.0107 53.0323
68
+ S 50.2468 55.9375 53.0704
69
+ S 50.2231 55.9807 53.2337
70
+ S 50.2658 55.9597 53.3131
71
+ S 50.3146 55.9383 53.3325
72
+ S 50.3934 55.9310 53.3560
73
+ S 50.4729 55.8670 53.3684
74
+ S 50.5892 55.8230 53.4284
75
+ S 50.7717 55.8344 53.5643
76
+ S 50.8620 55.8133 53.5711
77
+ S 50.7889 55.7738 53.4422
78
+ S 50.7428 55.6868 53.3210
79
+ S 50.6318 55.5058 53.2569
80
+ S 50.6018 55.1850 53.2668
81
+ S 50.5884 54.9074 53.2746
82
+ S 50.5429 54.7387 53.2925
83
+ S 50.5224 54.6694 53.3018
84
+ S 50.4112 54.6416 53.2745
85
+ S 50.2849 54.6547 53.1822
86
+ S 50.1953 54.6620 53.1040
87
+ S 49.9909 54.6039 53.0124
88
+ S 49.8156 54.4545 52.9421
89
+ S 49.6097 54.3696 52.9377
90
+ S 49.3555 54.3077 52.9035
91
+ S 49.2253 54.2892 52.9450
92
+ S 49.1006 54.2292 52.8737
93
+ S 49.0458 54.2408 52.8679
94
+ S 48.9489 54.1833 52.8980
95
+ S 48.9252 54.0800 52.8686
96
+ S 48.9351 54.0083 52.8429
97
+ S 48.9133 54.0273 52.7253
98
+ S 48.8365 54.0428 52.5928
99
+ S 48.6881 54.0732 52.3936
100
+ S 48.5615 54.0635 52.3327
101
+ S 48.4350 54.0593 52.2574
102
+ S 48.4134 53.9790 52.1348
103
+ S 48.3828 53.8687 52.1265
104
+ S 48.3107 53.7910 52.1150
105
+ S 48.2590 53.8369 52.0667
106
+ S 48.1362 53.8936 52.0180
107
+ S 47.9962 53.8725 51.9856
108
+ S 47.9286 53.8035 52.0065
109
+ S 47.9087 53.7852 51.9688
110
+ S 47.9923 53.7880 51.9483
111
+ S 48.0056 53.8366 51.9148
112
+ S 47.9960 53.8477 51.9063
113
+ S 47.9705 53.8990 51.9144
114
+ S 47.9341 54.0135 51.8819
115
+ S 47.9280 54.1105 51.8942
116
+ S 47.9453 54.1735 51.8874
117
+ S 47.9843 54.1425 51.9264
118
+ S 48.0283 54.1613 51.9420
119
+ S 47.9897 54.2167 52.0291
120
+ S 48.0054 54.2105 52.1329
121
+ S 48.0680 54.2328 52.1734
122
+ S 48.1073 54.3436 52.0939
123
+ S 48.1555 54.3928 52.1119
124
+ S 48.2180 54.3886 52.2285
125
+ S 48.3475 54.3105 52.3090
126
+ S 48.4250 54.2666 52.3021
127
+ S 48.4720 54.2497 52.3169
128
+ S 48.4104 54.3691 52.2518
129
+ S 48.3457 54.5169 52.3163
130
+ S 48.4761 54.5184 52.3457
131
+ S 48.4891 54.5163 52.3279
132
+ S 48.5313 54.4740 52.2799
133
+ S 48.5325 54.4470 52.3110
134
+ S 48.6024 54.4316 52.3931
135
+ S 48.6673 54.4059 52.4199
136
+ S 48.6353 54.3805 52.4989
137
+ S 48.5871 54.3765 52.5038
138
+ S 48.6025 54.4293 52.5327
139
+ S 48.6541 54.4602 52.4876
140
+ S 48.6170 54.4734 52.5176
141
+ S 48.6045 54.5087 52.5123
142
+ S 48.6243 54.4720 52.4093
143
+ S 48.5535 54.3754 52.3596
144
+ S 48.5463 54.2907 52.3775
145
+ S 48.6019 54.2996 52.3605
146
+ S 48.5941 54.3885 52.2911
147
+ S 48.6000 54.5182 52.2731
148
+ S 48.5708 54.5608 52.2995
149
+ S 48.5898 54.5519 52.3755
150
+ S 48.7000 54.5338 52.3585
151
+ S 48.7650 54.6283 52.4011
152
+ S 48.7964 54.6138 52.4307
153
+ S 48.7446 54.4673 52.4690
154
+ S 48.6253 54.4357 52.4527
155
+ S 48.4871 54.4017 52.4229
156
+ S 48.3274 54.3819 52.4529
157
+ S 48.2206 54.4425 52.5144
158
+ S 48.2330 54.4712 52.5888
159
+ S 48.1754 54.4481 52.5638
160
+ S 48.0651 54.4061 52.5441
161
+ S 47.9946 54.3923 52.5934
162
+ S 47.9620 54.4195 52.5922
163
+ S 48.1122 54.4393 52.5999
164
+ S 48.1970 54.5033 52.6144
165
+ S 48.1787 54.5704 52.5605
166
+ S 48.1684 54.5642 52.5771
167
+ S 48.2394 54.4532 52.5359
168
+ S 48.3707 54.4842 52.5721
169
+ S 48.4499 54.5919 52.5761
170
+ S 48.4291 54.6304 52.5759
171
+ S 48.4030 54.6162 52.5728
172
+ S 48.3066 54.6500 52.5346
173
+ S 48.2913 54.6626 52.5454
174
+ S 48.2923 54.5499 52.5799
175
+ S 48.2628 54.3971 52.6727
176
+ S 48.2990 54.3456 52.6660
177
+ S 48.3910 54.3137 52.6791
178
+ S 48.3498 54.2627 52.6085
179
+ S 48.3096 54.2738 52.4748
180
+ S 48.3579 54.3022 52.3679
181
+ S 48.4833 54.2868 52.3450
182
+ S 48.5205 54.3389 52.4167
183
+ S 48.5440 54.3907 52.4358
184
+ S 48.5904 54.4185 52.4160
185
+ S 48.6702 54.3982 52.3004
186
+ S 48.7245 54.3755 52.2703
187
+ S 48.7028 54.4081 52.3623
188
+ S 48.7247 54.3770 52.3464
189
+ S 48.7865 54.3840 52.4289
190
+ S 48.7361 54.4505 52.4766
191
+ S 48.6109 54.5218 52.5201
192
+ S 48.4741 54.6450 52.5492
193
+ S 48.4537 54.6556 52.6547
194
+ S 48.4222 54.5966 52.6824
195
+ S 48.4046 54.6849 52.6123
196
+ S 48.3847 54.7515 52.5151
197
+ S 48.4210 54.7685 52.5071
198
+ S 48.4738 54.6257 52.5172
199
+ S 48.5293 54.6576 52.5366
200
+ S 48.5328 54.5736 52.5157
201
+ S 48.4934 54.4739 52.5718
202
+ S 48.4914 54.4119 52.5988
203
+ S 48.4650 54.3946 52.6053
204
+ S 48.4891 54.4383 52.5503
205
+ S 48.5377 54.4732 52.4746
206
+ S 48.5749 54.4741 52.5332
207
+ S 48.5942 54.4506 52.6039
208
+ S 48.6369 54.3756 52.6135
209
+ S 48.6375 54.3452 52.6680
210
+ S 48.6410 54.3613 52.6167
211
+ S 48.6483 54.4097 52.4978
212
+ S 48.6468 54.4905 52.4712
213
+ S 48.6308 54.5593 52.4357
214
+ S 48.5914 54.4659 52.3847
215
+ S 48.5385 54.3737 52.3502
216
+ S 48.4626 54.3478 52.2240
217
+ S 48.4830 54.4216 52.0992
218
+ S 48.5525 54.4561 52.0616
219
+ S 48.6401 54.4833 52.0783
220
+ S 48.6133 54.5146 52.1501
221
+ S 48.5381 54.5491 52.2069
222
+ S 48.5077 54.5702 52.3829
223
+ S 48.5072 54.5969 52.5657
224
+ S 48.5162 54.5755 52.6165
225
+ S 48.4755 54.5434 52.5476
226
+ S 48.4458 54.5178 52.6266
227
+ S 48.4963 54.4363 52.7569
228
+ S 48.5262 54.3971 52.6381
229
+ S 48.5573 54.4594 52.6489
230
+ S 48.5851 54.4767 52.5966
231
+ S 48.5675 54.4171 52.6380
232
+ S 48.5065 54.3704 52.5928
233
+ S 48.4355 54.3054 52.6249
234
+ S 48.4664 54.3509 52.6571
235
+ S 48.4351 54.4070 52.6314
236
+ S 48.4438 54.5007 52.5732
237
+ S 48.5452 54.5667 52.5799
238
+ S 48.6055 54.5319 52.6998
239
+ S 48.5981 54.5616 52.7709
240
+ S 48.5790 54.5185 52.6741
241
+ S 48.5759 54.4485 52.6138
242
+ S 48.5236 54.4796 52.5437
243
+ S 48.4672 54.4350 52.6180
244
+ S 48.5309 54.5154 52.6161
245
+ S 48.5942 54.5391 52.6254
246
+ S 48.5704 54.5298 52.5846
247
+ S 48.4811 54.4602 52.6233
248
+ S 48.4513 54.3635 52.6925
249
+ S 48.4182 54.3845 52.6484
250
+ S 48.3911 54.3961 52.7329
251
+ S 48.4419 54.3802 52.8001
252
+ S 48.5399 54.3193 52.8247
253
+ S 48.4876 54.3158 52.7631
254
+ S 48.4273 54.3591 52.6687
255
+ S 48.3946 54.3707 52.7282
256
+ S 48.3882 54.2907 52.6801
257
+ S 48.3615 54.2143 52.7379
258
+ S 48.4008 54.1696 52.7043
259
+ S 48.4528 54.1796 52.6578
260
+ S 48.4762 54.1851 52.5938
261
+ S 48.5508 54.2406 52.6604
262
+ S 48.6219 54.2998 52.6486
263
+ S 48.5965 54.3444 52.6193
264
+ S 48.5808 54.3803 52.6380
265
+ S 48.5713 54.4944 52.5807
266
+ S 48.5709 54.5384 52.5309
267
+ S 48.5858 54.5229 52.3816
268
+ S 48.5543 54.5360 52.3431
269
+ S 48.4656 54.5250 52.3669
270
+ S 48.3617 54.5400 52.4812
271
+ S 48.3145 54.6272 52.4605
272
+ S 48.3023 54.7095 52.4635
273
+ S 48.3657 54.6916 52.4833
274
+ S 48.4167 54.6279 52.5326
275
+ S 48.3400 54.4451 52.6036
276
+ S 48.2984 54.4460 52.6210
277
+ S 48.2954 54.5516 52.5696
278
+ S 48.3204 54.6913 52.4384
279
+ S 48.2959 54.8924 52.4277
280
+ S 48.2663 55.6922 52.3124
281
+ S 48.1385 56.7053 52.2272
282
+ S 48.0662 57.4048 52.1153
283
+ S 48.0466 57.8410 52.0300
284
+ S 47.9916 57.8522 52.0608
285
+ S 48.0912 57.7454 52.0784
286
+ S 48.1444 57.6710 52.1297
287
+ S 48.0508 57.6827 52.0626
288
+ S 47.9959 57.6905 51.9480
289
+ S 47.9953 57.6783 51.8143
290
+ S 47.9871 57.5425 51.7370
291
+ S 48.0046 57.4133 51.6920
292
+ S 48.0845 57.3581 51.5325
293
+ S 48.1247 57.2611 51.3999
294
+ S 48.1112 57.1234 51.3051
295
+ S 48.1226 57.0145 51.1131
296
+ S 48.1275 56.9489 50.9277
297
+ S 48.1460 56.8076 50.7351
298
+ S 48.0391 56.6598 50.6704
299
+ S 47.8808 56.5546 50.5769
300
+ S 47.6729 56.4717 50.5402
301
+ S 47.5163 56.4240 50.4620
302
+ S 47.3982 56.3449 50.4636
303
+ S 47.3738 56.3199 50.4611
304
+ S 47.3048 56.2844 50.3564
305
+ S 47.1936 56.2803 50.2557
306
+ S 47.1129 56.3217 50.3076
307
+ S 46.9753 56.2879 50.3063
308
+ S 46.8868 56.2719 50.1907
309
+ S 46.7787 56.1622 50.1994
310
+ S 46.6133 56.1457 50.3107
311
+ S 46.4304 56.1212 50.4497
312
+ S 46.2513 56.1203 50.5651
313
+ S 46.0506 56.1481 50.6445
314
+ S 45.9256 56.1893 50.6752
315
+ S 45.8946 56.2610 50.6630
316
+ S 45.9096 56.3565 50.6731
317
+ S 45.9238 56.4364 50.6938
318
+ S 46.0044 56.3738 50.7299
319
+ S 46.0548 56.2533 50.7831
320
+ S 46.1113 56.2509 50.7440
321
+ S 46.2213 56.2326 50.6638
322
+ S 46.3648 56.2248 50.7417
323
+ S 46.4779 56.2860 50.7695
324
+ S 46.5810 56.2821 50.7899
325
+ S 46.6040 56.3674 50.7258
326
+ S 46.5253 56.4122 50.6859
327
+ S 46.4811 56.3109 50.5383
328
+ S 46.4504 56.2563 50.5462
329
+ S 46.3502 56.2126 50.5579
330
+ S 46.2258 56.1874 50.6208
331
+ S 46.1758 56.1863 50.6464
332
+ S 46.1573 56.1335 50.7297
333
+ S 46.2014 56.0067 50.7543
334
+ S 46.3103 56.0971 50.6559
335
+ S 46.3008 56.0610 50.6602
336
+ S 46.2583 56.0409 50.6805
337
+ S 46.2583 56.0690 50.7453
338
+ S 46.2474 56.1696 50.7230
339
+ S 46.3200 56.2512 50.7325
340
+ S 46.4362 56.4055 50.7175
341
+ S 46.5855 56.5372 50.6589
342
+ S 46.6387 56.6292 50.6524
343
+ S 46.6673 56.6077 50.6136
344
+ S 46.5921 56.5555 50.6293
345
+ S 46.5355 56.5360 50.5472
346
+ S 46.4734 56.5587 50.4124
347
+ S 46.4281 56.5194 50.3549
348
+ S 46.3974 56.4007 50.3855
349
+ S 46.3647 56.4507 50.4269
350
+ S 46.2786 56.4692 50.4829
351
+ S 46.2381 56.5010 50.4702
352
+ S 46.2118 56.5609 50.4215
353
+ S 46.2190 56.5269 50.3759
354
+ S 46.1706 56.4898 50.4369
355
+ S 46.1725 56.4646 50.5331
356
+ S 46.2282 56.6648 50.6272
357
+ S 46.2496 56.7974 50.7040
358
+ S 46.2449 57.0781 50.7751
359
+ S 46.2636 57.3026 50.7259
360
+ S 46.2897 57.5577 50.7440
361
+ S 46.2989 57.7879 50.6463
362
+ S 46.3218 57.8876 50.5081
363
+ S 46.3155 57.7212 50.4878
364
+ S 46.3263 57.6120 50.5381
365
+ S 46.3145 57.7225 50.5417
366
+ S 46.3112 57.7999 50.5870
367
+ S 46.3248 57.7317 50.6283
368
+ S 46.3616 57.6526 50.5648
369
+ S 46.3579 57.6213 50.5603
370
+ S 46.3189 57.7822 50.6512
371
+ S 46.3105 57.8551 50.7047
372
+ S 46.4056 57.9586 50.7145
373
+ S 46.4548 58.0383 50.7525
374
+ S 46.5079 58.0994 50.7769
375
+ S 46.5290 58.1033 50.7949
376
+ S 46.5450 58.0516 50.8402
377
+ S 46.5519 57.9581 50.7947
378
+ S 46.5590 57.8993 50.6392
379
+ S 46.5877 57.8807 50.5750
380
+ S 46.5852 57.9720 50.6144
381
+ S 46.5554 58.0744 50.6493
382
+ S 46.6157 58.1767 50.6522
383
+ S 46.5199 58.3110 50.6168
384
+ S 46.3482 58.3321 50.5596
385
+ S 46.2525 58.2891 50.5509
386
+ S 46.1376 58.2210 50.6146
387
+ S 46.1154 58.2870 50.5898
388
+ S 46.1683 58.3504 50.5194
389
+ S 46.2776 58.4203 50.6280
390
+ S 46.3930 58.5135 50.6300
391
+ S 46.4577 58.4828 50.5924
392
+ S 46.4094 58.4489 50.6313
393
+ S 46.3418 58.5711 50.6609
394
+ S 46.2613 58.7119 50.6600
395
+ S 46.1696 58.7912 50.7042
396
+ S 46.1721 58.8245 50.7176
397
+ S 46.2509 58.8359 50.7453
398
+ S 46.3397 58.8064 50.6617
399
+ S 46.3921 58.7100 50.6496
400
+ S 46.3942 58.7373 50.6777
401
+ S 46.3932 58.8409 50.7468
402
+ S 46.3797 58.8643 50.6796
403
+ S 46.4656 58.8231 50.5900
404
+ S 46.5358 58.8999 50.6092
405
+ S 46.4980 58.9752 50.6530
406
+ S 46.4285 58.9860 50.7451
407
+ S 46.3642 59.0909 50.7974
408
+ S 46.3143 59.2267 50.7554
409
+ S 46.3366 59.3014 50.8091
410
+ S 46.3622 59.2589 50.9389
411
+ S 46.3769 59.1924 51.0872
412
+ S 46.3020 59.2344 51.3456
413
+ S 46.2788 59.1815 51.6614
414
+ S 46.2542 59.0681 52.0102
415
+ S 46.2555 58.9588 52.2868
416
+ S 46.2373 58.8730 52.4798
417
+ S 46.3172 58.8127 52.5686
418
+ S 46.5109 58.7875 52.6780
419
+ S 46.6362 58.7374 52.7810
420
+ S 46.7515 58.7289 52.9149
421
+ S 46.7635 58.6856 52.9108
422
+ S 46.7887 58.5910 52.9617
423
+ S 46.7888 58.4620 52.9239
424
+ S 46.7157 58.3895 52.9300
425
+ S 46.6276 58.4074 52.9968
426
+ S 46.6238 58.4386 53.0568
427
+ S 46.4851 58.4184 53.1117
428
+ S 46.3564 58.4208 53.0820
429
+ S 46.2731 58.4517 53.2066
430
+ S 46.2668 58.4384 53.3929
431
+ S 46.3253 58.3988 53.4918
432
+ S 46.3151 58.3653 53.5640
433
+ S 46.3314 58.3525 53.6523
434
+ S 46.3828 58.3313 53.7557
435
+ S 46.4389 58.3654 53.8201
436
+ S 46.4946 58.3948 53.8251
437
+ S 46.4305 58.4557 53.8153
438
+ S 46.3569 58.5172 53.7052
439
+ S 46.3502 58.5548 53.7186
440
+ S 46.3381 58.5683 53.8233
1clu_ligand_GppNHP_199_dock1/MCpath32.xyz ADDED
@@ -0,0 +1,88 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 86
2
+ 86
3
+ S 48.0109 55.7853 52.5159
4
+ S 47.9779 55.7155 52.4808
5
+ S 47.9270 55.6276 52.4435
6
+ S 47.9685 55.6157 52.4656
7
+ S 48.0920 55.6610 52.4810
8
+ S 48.1292 55.6588 52.5346
9
+ S 48.1449 55.6076 52.5229
10
+ S 48.1376 55.6149 52.4565
11
+ S 48.1532 55.5820 52.3105
12
+ S 48.1082 55.5669 52.2988
13
+ S 48.0738 55.6200 52.3579
14
+ S 48.0825 55.6214 52.4086
15
+ S 48.2335 55.6344 52.4076
16
+ S 48.3353 55.7416 52.5054
17
+ S 48.3945 55.8243 52.6510
18
+ S 48.4861 55.8815 52.7032
19
+ S 48.4924 55.8951 52.7056
20
+ S 48.4657 55.9725 52.7357
21
+ S 48.4736 56.0951 52.7250
22
+ S 48.4320 56.1431 52.6515
23
+ S 48.3531 56.1729 52.5746
24
+ S 48.3620 56.1629 52.4942
25
+ S 48.4050 56.1952 52.4738
26
+ S 48.5075 56.2041 52.4347
27
+ S 48.6015 56.1453 52.4881
28
+ S 48.6547 56.0800 52.5396
29
+ S 48.6144 56.0862 52.4569
30
+ S 48.5190 56.1022 52.4286
31
+ S 48.5418 56.1048 52.3069
32
+ S 48.5341 56.2036 52.3676
33
+ S 48.5331 56.2655 52.4476
34
+ S 48.6759 56.2486 52.5016
35
+ S 48.7460 56.1917 52.5962
36
+ S 48.7978 56.1781 52.7008
37
+ S 48.7256 56.1176 52.8034
38
+ S 48.6599 56.0930 52.8535
39
+ S 48.7202 56.0188 52.8813
40
+ S 48.8473 56.0392 52.9242
41
+ S 48.9459 56.0449 52.8631
42
+ S 49.0313 56.0600 52.7607
43
+ S 49.1581 56.0477 52.7229
44
+ S 49.3244 56.0585 52.6948
45
+ S 49.3985 56.0757 52.7157
46
+ S 49.4117 56.0738 52.8012
47
+ S 49.5478 56.1620 52.8479
48
+ S 49.6433 56.2794 52.9046
49
+ S 49.6333 56.3231 52.9471
50
+ S 49.5515 56.3136 53.0896
51
+ S 49.4150 56.2914 53.1755
52
+ S 49.3929 56.3278 53.1820
53
+ S 49.3767 56.2961 53.2809
54
+ S 49.3675 56.2723 53.4107
55
+ S 49.3917 56.2411 53.6191
56
+ S 49.4390 56.2521 53.6194
57
+ S 49.4766 56.2285 53.6521
58
+ S 49.5939 56.2581 53.7586
59
+ S 49.7589 56.1552 53.8481
60
+ S 49.8766 56.0933 53.7559
61
+ S 49.9316 56.0715 53.7087
62
+ S 50.0093 56.0103 53.6706
63
+ S 50.0914 55.9930 53.6566
64
+ S 50.1632 55.9547 53.6515
65
+ S 50.2815 56.0345 53.6559
66
+ S 50.4045 56.0704 53.5714
67
+ S 50.5242 56.1040 53.5042
68
+ S 50.6211 56.1074 53.4488
69
+ S 50.6941 56.1177 53.5029
70
+ S 50.6806 56.2328 53.6126
71
+ S 50.6139 56.2636 53.6656
72
+ S 50.5116 56.3688 53.6961
73
+ S 50.5213 56.4886 53.6724
74
+ S 50.5318 56.5762 53.6048
75
+ S 50.5553 56.5097 53.5313
76
+ S 50.6535 56.4230 53.4769
77
+ S 50.7083 56.3570 53.4706
78
+ S 50.7187 56.2437 53.4798
79
+ S 50.5815 56.1854 53.5056
80
+ S 50.4426 56.2304 53.5783
81
+ S 50.4131 56.3277 53.6329
82
+ S 50.5058 56.3812 53.7068
83
+ S 50.5362 56.3643 53.8036
84
+ S 50.4835 56.3487 53.8583
85
+ S 50.2846 56.3624 53.8508
86
+ S 50.0539 56.3130 53.9392
87
+ S 49.8262 56.3384 54.0030
88
+ S 49.7114 56.3272 54.1120
1clu_ligand_GppNHP_199_dock1/MCpath33.xyz ADDED
@@ -0,0 +1,140 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 138
2
+ 138
3
+ S 47.8373 55.6923 52.3429
4
+ S 47.7450 55.7344 52.3375
5
+ S 47.7524 55.7619 52.3900
6
+ S 47.8173 55.7826 52.4813
7
+ S 47.8469 55.7730 52.4741
8
+ S 47.8639 55.7092 52.4713
9
+ S 47.8630 55.7490 52.4766
10
+ S 47.9267 55.8371 52.4212
11
+ S 47.8804 55.9780 52.4199
12
+ S 47.9113 56.0124 52.4092
13
+ S 48.0268 56.0154 52.4328
14
+ S 48.1085 55.9753 52.3902
15
+ S 48.0302 55.9506 52.3495
16
+ S 47.9779 55.9393 52.3980
17
+ S 47.9708 55.9744 52.3894
18
+ S 48.0277 55.9965 52.3959
19
+ S 48.1216 56.0284 52.4192
20
+ S 48.2240 56.0332 52.4656
21
+ S 48.2592 56.0429 52.4454
22
+ S 48.3331 56.0227 52.3744
23
+ S 48.3248 56.1157 52.3696
24
+ S 48.1808 56.2550 52.5408
25
+ S 48.2263 56.3127 52.6254
26
+ S 48.2989 56.3272 52.6453
27
+ S 48.3069 56.3102 52.7100
28
+ S 48.4044 56.3824 52.7760
29
+ S 48.5380 56.4579 52.7663
30
+ S 48.6349 56.4282 52.7652
31
+ S 48.6549 56.3270 52.7125
32
+ S 48.6378 56.2565 52.6005
33
+ S 48.6356 56.1805 52.5006
34
+ S 48.6577 56.1250 52.3696
35
+ S 48.6927 56.1618 52.3049
36
+ S 48.7004 56.2920 52.3063
37
+ S 48.7787 56.3866 52.3914
38
+ S 48.8464 56.3685 52.4709
39
+ S 48.9208 56.2516 52.4885
40
+ S 49.0161 56.1319 52.5563
41
+ S 49.1515 56.0819 52.6049
42
+ S 49.3276 56.0198 52.6569
43
+ S 49.4597 56.0825 52.7007
44
+ S 49.4964 56.1012 52.7061
45
+ S 49.5991 56.0880 52.6194
46
+ S 49.6513 56.1241 52.6113
47
+ S 49.6240 56.1985 52.6354
48
+ S 49.6578 56.2753 52.6197
49
+ S 49.7769 56.3387 52.6039
50
+ S 49.8600 56.4223 52.5809
51
+ S 49.8728 56.4438 52.6496
52
+ S 49.9560 56.3366 52.6503
53
+ S 50.0595 56.1615 52.5778
54
+ S 50.0676 55.9933 52.6300
55
+ S 50.1007 55.8571 52.7614
56
+ S 50.1684 55.8415 52.8198
57
+ S 50.2549 55.8681 52.7871
58
+ S 50.3066 55.9734 52.7412
59
+ S 50.4203 56.1341 52.6994
60
+ S 50.5566 56.2564 52.7177
61
+ S 50.6711 56.3094 52.6786
62
+ S 50.7528 56.2847 52.6478
63
+ S 50.8142 56.2335 52.6010
64
+ S 50.8683 56.2937 52.6074
65
+ S 50.8961 56.3558 52.6544
66
+ S 50.9751 56.3929 52.5829
67
+ S 51.0158 56.3818 52.5684
68
+ S 51.0422 56.3301 52.5558
69
+ S 50.9568 56.2484 52.5504
70
+ S 50.7879 56.2592 52.5574
71
+ S 50.7108 56.2749 52.5923
72
+ S 50.6323 56.2881 52.5803
73
+ S 50.5302 56.3301 52.4600
74
+ S 50.4666 56.3600 52.4413
75
+ S 50.4516 56.4079 52.4629
76
+ S 50.4589 56.4456 52.4646
77
+ S 50.4940 56.4764 52.4657
78
+ S 50.5497 56.5321 52.3830
79
+ S 50.5308 56.5110 52.3039
80
+ S 50.5452 56.5780 52.2398
81
+ S 50.6071 56.5448 52.4370
82
+ S 50.6793 56.5438 52.4710
83
+ S 50.7138 56.4925 52.3353
84
+ S 50.6742 56.5055 52.2866
85
+ S 50.6502 56.5471 52.3109
86
+ S 50.6685 56.5554 52.3252
87
+ S 50.7865 56.6194 52.3520
88
+ S 50.8650 56.6506 52.3606
89
+ S 50.9240 56.6033 52.3852
90
+ S 50.9804 56.4739 52.4168
91
+ S 50.9829 56.3645 52.5030
92
+ S 51.1082 56.3018 52.5224
93
+ S 51.2755 56.3029 52.4757
94
+ S 51.4161 56.2873 52.4810
95
+ S 51.5725 56.3567 52.4920
96
+ S 51.6996 56.4166 52.6241
97
+ S 51.7279 56.4106 52.6536
98
+ S 51.7533 56.3635 52.6075
99
+ S 51.7951 56.3240 52.4923
100
+ S 51.7812 56.2767 52.4387
101
+ S 51.7606 56.3205 52.3880
102
+ S 51.6709 56.3484 52.3844
103
+ S 51.6603 56.4886 52.3631
104
+ S 51.6082 56.5121 52.3366
105
+ S 51.4941 56.4901 52.2966
106
+ S 51.5132 56.4086 52.2472
107
+ S 51.4773 56.4472 52.2738
108
+ S 51.5125 56.3966 52.3618
109
+ S 51.6049 56.4535 52.4144
110
+ S 51.6388 56.4895 52.5107
111
+ S 51.6530 56.4595 52.5939
112
+ S 51.7519 56.4250 52.5677
113
+ S 51.7897 56.4222 52.5015
114
+ S 51.7950 56.3288 52.5066
115
+ S 51.8439 56.2479 52.4414
116
+ S 51.9211 56.2630 52.3601
117
+ S 51.9969 56.3256 52.2949
118
+ S 52.0614 56.3782 52.3341
119
+ S 52.1388 56.4315 52.4781
120
+ S 52.1440 56.4477 52.6139
121
+ S 52.1067 56.4018 52.7971
122
+ S 52.0165 56.3022 52.9413
123
+ S 51.9003 56.3094 53.0795
124
+ S 51.8177 56.3059 53.2082
125
+ S 51.8066 56.2775 53.3573
126
+ S 51.7464 56.3454 53.5090
127
+ S 51.6824 56.2943 53.7995
128
+ S 51.4960 56.2267 54.0780
129
+ S 51.2827 56.1703 54.2031
130
+ S 51.0685 56.1323 54.2844
131
+ S 50.9089 56.2250 54.2627
132
+ S 50.7502 56.2964 54.2787
133
+ S 50.5887 56.3315 54.3617
134
+ S 50.4371 56.4728 54.4619
135
+ S 50.3165 56.5176 54.4918
136
+ S 50.3106 56.5024 54.5738
137
+ S 50.3033 56.6149 54.6591
138
+ S 50.2570 56.6940 54.6438
139
+ S 50.1436 56.6823 54.7264
140
+ S 49.9296 56.6370 54.8152
1clu_ligand_GppNHP_199_dock1/MCpath34.xyz ADDED
@@ -0,0 +1,74 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 72
2
+ 72
3
+ S 47.7823 55.9064 52.4339
4
+ S 47.7537 55.9614 52.4487
5
+ S 47.7010 55.9397 52.4821
6
+ S 47.7260 55.9122 52.5405
7
+ S 47.8288 55.9712 52.5761
8
+ S 47.8222 55.9199 52.5821
9
+ S 47.8705 55.9031 52.5624
10
+ S 47.9159 55.9426 52.5650
11
+ S 47.9026 55.9515 52.4912
12
+ S 48.0380 55.8737 52.4510
13
+ S 48.1590 55.8910 52.4812
14
+ S 48.1019 55.9930 52.5293
15
+ S 48.1071 56.0872 52.5353
16
+ S 48.1802 56.1250 52.5643
17
+ S 48.2428 56.1609 52.5970
18
+ S 48.3295 56.2559 52.5803
19
+ S 48.4344 56.3229 52.6269
20
+ S 48.5042 56.3120 52.6409
21
+ S 48.5347 56.2656 52.5948
22
+ S 48.5603 56.2428 52.5585
23
+ S 48.5092 56.3307 52.4912
24
+ S 48.4543 56.3759 52.4339
25
+ S 48.4924 56.3610 52.4056
26
+ S 48.5106 56.3371 52.5174
27
+ S 48.4972 56.3540 52.6158
28
+ S 48.5046 56.3571 52.7547
29
+ S 48.5416 56.2326 52.8077
30
+ S 48.5550 56.1822 52.8226
31
+ S 48.5717 56.2086 52.7622
32
+ S 48.6343 56.1926 52.7057
33
+ S 48.6155 56.3039 52.6105
34
+ S 48.6308 56.3480 52.6043
35
+ S 48.5549 56.3732 52.6597
36
+ S 48.5496 56.4280 52.6085
37
+ S 48.5616 56.4868 52.5769
38
+ S 48.5428 56.4613 52.5609
39
+ S 48.6188 56.4600 52.5585
40
+ S 48.6204 56.5218 52.6555
41
+ S 48.6577 56.5258 52.6969
42
+ S 48.5974 56.5042 52.7416
43
+ S 48.5220 56.4939 52.7293
44
+ S 48.4390 56.4844 52.6880
45
+ S 48.3647 56.4888 52.5314
46
+ S 48.3625 56.5675 52.3786
47
+ S 48.3855 56.5635 52.3488
48
+ S 48.4838 56.5028 52.3222
49
+ S 48.4893 56.4995 52.3482
50
+ S 48.4675 56.5057 52.3820
51
+ S 48.4698 56.5457 52.4041
52
+ S 48.4787 56.6184 52.3434
53
+ S 48.4921 56.6576 52.3629
54
+ S 48.5108 56.6406 52.3403
55
+ S 48.4355 56.5503 52.3108
56
+ S 48.3577 56.4399 52.3535
57
+ S 48.3217 56.3852 52.3425
58
+ S 48.3657 56.4127 52.3519
59
+ S 48.4201 56.4679 52.4249
60
+ S 48.4994 56.4320 52.4243
61
+ S 48.5209 56.3804 52.4701
62
+ S 48.5186 56.4544 52.5032
63
+ S 48.5690 56.6135 52.5323
64
+ S 48.6557 56.7071 52.5851
65
+ S 48.7174 56.7154 52.5525
66
+ S 48.7069 56.8613 52.6260
67
+ S 48.6727 57.1096 52.7077
68
+ S 48.6486 57.3701 52.8214
69
+ S 48.6994 57.5383 52.9543
70
+ S 48.7763 57.6460 53.1560
71
+ S 48.9275 57.7024 53.3853
72
+ S 49.2115 57.6671 53.5486
73
+ S 49.4678 57.6848 53.6691
74
+ S 49.6802 57.6677 53.8223
1clu_ligand_GppNHP_199_dock1/MCpath35.xyz ADDED
@@ -0,0 +1,44 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 42
2
+ 42
3
+ S 48.1126 55.8963 52.2280
4
+ S 48.0807 55.8430 52.2771
5
+ S 48.1189 55.8509 52.3571
6
+ S 48.2307 55.8600 52.3886
7
+ S 48.3019 55.8445 52.3633
8
+ S 48.4101 55.7616 52.3116
9
+ S 48.4257 55.7248 52.2442
10
+ S 48.3711 55.7483 52.2509
11
+ S 48.3118 55.8348 52.2460
12
+ S 48.2161 55.8420 52.1029
13
+ S 48.1337 55.8867 52.0646
14
+ S 48.0767 55.9288 52.1498
15
+ S 48.1360 55.9960 52.2640
16
+ S 48.0948 56.0591 52.3528
17
+ S 48.1885 56.0713 52.4092
18
+ S 48.3391 56.1505 52.4088
19
+ S 48.4150 56.2317 52.4500
20
+ S 48.4286 56.1830 52.5323
21
+ S 48.4903 56.1980 52.5456
22
+ S 48.5187 56.2970 52.5917
23
+ S 48.5049 56.3938 52.6226
24
+ S 48.5225 56.4039 52.6715
25
+ S 48.4896 56.3253 52.7512
26
+ S 48.5170 56.2817 52.8163
27
+ S 48.5096 56.2537 52.9769
28
+ S 48.5012 56.3464 53.1085
29
+ S 48.5260 56.4621 53.1753
30
+ S 48.5783 56.4984 53.2147
31
+ S 48.5888 56.4259 53.2212
32
+ S 48.6074 56.3218 53.3206
33
+ S 48.6590 56.2764 53.3898
34
+ S 48.6720 56.2544 53.5225
35
+ S 48.7009 56.2360 53.5434
36
+ S 48.6705 56.2555 53.4705
37
+ S 48.6134 56.3473 53.4877
38
+ S 48.6639 56.3762 53.5177
39
+ S 48.6981 56.4066 53.6102
40
+ S 48.6776 56.4336 53.6185
41
+ S 48.6747 56.4669 53.5939
42
+ S 48.6862 56.4471 53.5931
43
+ S 48.6045 56.4321 53.6985
44
+ S 48.5170 56.4239 53.8293
1clu_ligand_GppNHP_199_dock1/MCpath36.xyz ADDED
@@ -0,0 +1,63 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 61
2
+ 61
3
+ S 47.9025 55.8440 52.3577
4
+ S 47.9479 55.7859 52.3744
5
+ S 47.9632 55.6583 52.3286
6
+ S 47.9563 55.7279 52.3473
7
+ S 47.9850 55.7679 52.2823
8
+ S 47.9990 55.7784 52.2357
9
+ S 48.0146 55.8302 52.1241
10
+ S 47.9907 55.8939 52.1181
11
+ S 47.9566 55.9220 52.1986
12
+ S 47.9355 55.9262 52.2293
13
+ S 48.0620 55.9558 52.3321
14
+ S 48.0946 55.9557 52.4513
15
+ S 48.0590 56.0112 52.5681
16
+ S 48.0456 56.0895 52.6324
17
+ S 48.0935 56.1049 52.6153
18
+ S 48.1272 55.9878 52.6199
19
+ S 48.2034 55.9315 52.5241
20
+ S 48.2280 55.9989 52.4915
21
+ S 48.1368 56.0784 52.5538
22
+ S 48.1751 56.1441 52.5078
23
+ S 48.2436 56.1919 52.4518
24
+ S 48.3749 56.2648 52.4182
25
+ S 48.5151 56.3198 52.4185
26
+ S 48.6149 56.2684 52.3487
27
+ S 48.5630 56.2804 52.3346
28
+ S 48.5144 56.3461 52.3611
29
+ S 48.5475 56.4345 52.4401
30
+ S 48.6723 56.4742 52.5326
31
+ S 48.7949 56.5326 52.5253
32
+ S 48.7783 56.5406 52.4987
33
+ S 48.7732 56.5960 52.4967
34
+ S 48.7759 56.5382 52.5646
35
+ S 48.7445 56.5053 52.6086
36
+ S 48.6966 56.4096 52.6912
37
+ S 48.5903 56.3263 52.6914
38
+ S 48.5044 56.4149 52.6215
39
+ S 48.4378 56.4748 52.5204
40
+ S 48.3973 56.4874 52.4984
41
+ S 48.4238 56.5143 52.4748
42
+ S 48.4823 56.4564 52.4711
43
+ S 48.5654 56.4037 52.4992
44
+ S 48.6210 56.4407 52.5456
45
+ S 48.7893 56.3841 52.5751
46
+ S 48.8833 56.4382 52.5361
47
+ S 49.0730 56.4710 52.5655
48
+ S 49.3353 56.4596 52.7913
49
+ S 49.6176 56.5175 52.9217
50
+ S 49.6947 56.4890 53.0824
51
+ S 49.7020 56.4368 53.3583
52
+ S 49.8079 56.3455 53.5026
53
+ S 49.8671 56.3277 53.6156
54
+ S 49.8164 56.3152 53.6266
55
+ S 49.8127 56.2345 53.5794
56
+ S 49.8526 56.1074 53.5795
57
+ S 49.9077 56.0908 53.5694
58
+ S 49.8411 56.1291 53.5834
59
+ S 49.7656 56.1722 53.5120
60
+ S 49.7350 56.2624 53.6384
61
+ S 49.7569 56.3077 53.7403
62
+ S 49.7245 56.3578 53.8121
63
+ S 49.6837 56.4334 53.8751
1clu_ligand_GppNHP_199_dock1/MCpath37.xyz ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 109
2
+ 109
3
+ S 48.0943 55.6857 52.6129
4
+ S 48.0664 55.6513 52.5695
5
+ S 48.0816 55.6027 52.5392
6
+ S 48.0938 55.5922 52.4872
7
+ S 48.1056 55.5775 52.4803
8
+ S 48.0815 55.5708 52.4514
9
+ S 48.1224 55.5321 52.4449
10
+ S 48.1420 55.5479 52.4693
11
+ S 48.1962 55.5716 52.5525
12
+ S 48.1478 55.5634 52.7171
13
+ S 48.1985 55.5767 52.6888
14
+ S 48.2301 55.6737 52.6654
15
+ S 48.2608 55.6798 52.7340
16
+ S 48.3020 55.6862 52.7429
17
+ S 48.3440 55.7383 52.7042
18
+ S 48.3474 55.6588 52.6043
19
+ S 48.3763 55.5201 52.5347
20
+ S 48.3729 55.4347 52.5541
21
+ S 48.3755 55.4445 52.5292
22
+ S 48.4595 55.4146 52.4227
23
+ S 48.5139 55.4926 52.4952
24
+ S 48.5847 55.5341 52.5633
25
+ S 48.5090 55.3750 52.5901
26
+ S 48.4022 55.2752 52.5554
27
+ S 48.3737 55.2574 52.4498
28
+ S 48.3632 55.3429 52.3998
29
+ S 48.3884 55.4164 52.3375
30
+ S 48.3747 55.4239 52.2709
31
+ S 48.4320 55.4602 52.4026
32
+ S 48.4627 55.5298 52.4848
33
+ S 48.5127 55.5157 52.5047
34
+ S 48.6674 55.3451 52.5545
35
+ S 48.7847 55.2652 52.5607
36
+ S 48.7755 55.1986 52.5214
37
+ S 48.7882 55.1900 52.4870
38
+ S 48.7626 55.2640 52.4730
39
+ S 48.8000 55.2813 52.4853
40
+ S 48.8007 55.2325 52.5163
41
+ S 48.6569 55.1962 52.5190
42
+ S 48.5401 55.2616 52.4593
43
+ S 48.4864 55.3324 52.4256
44
+ S 48.4021 55.3087 52.3656
45
+ S 48.3367 55.2966 52.3227
46
+ S 48.3013 55.2762 52.3241
47
+ S 48.3742 55.3285 52.2397
48
+ S 48.4707 55.3997 52.1795
49
+ S 48.5464 55.4443 52.2827
50
+ S 48.6400 55.4933 52.3917
51
+ S 48.7384 55.5920 52.4460
52
+ S 48.8836 55.5178 52.4570
53
+ S 49.1571 55.5130 52.5026
54
+ S 49.3874 55.5741 52.4934
55
+ S 49.5629 55.6699 52.4969
56
+ S 49.7398 55.7418 52.5119
57
+ S 49.8483 55.9165 52.5040
58
+ S 49.8027 55.9653 52.5326
59
+ S 49.7798 56.0854 52.4880
60
+ S 49.6805 56.2831 52.4844
61
+ S 49.6651 56.5765 52.5159
62
+ S 49.7030 56.8039 52.6290
63
+ S 49.7823 56.8020 52.7087
64
+ S 49.7338 56.7268 52.7378
65
+ S 49.6882 56.7840 52.6352
66
+ S 49.6271 56.8143 52.5492
67
+ S 49.6025 56.7886 52.5347
68
+ S 49.4982 56.7391 52.5595
69
+ S 49.3503 56.7480 52.4975
70
+ S 49.3018 56.6485 52.4375
71
+ S 49.3220 56.6400 52.3898
72
+ S 49.2819 56.7543 52.3489
73
+ S 49.3164 56.8679 52.3512
74
+ S 49.2170 56.9054 52.2959
75
+ S 49.1185 56.9741 52.2908
76
+ S 48.9930 56.9446 52.3748
77
+ S 48.8983 56.8975 52.4627
78
+ S 48.8294 56.9732 52.4778
79
+ S 48.7671 57.0249 52.5733
80
+ S 48.7027 57.0595 52.5157
81
+ S 48.5637 57.0396 52.3710
82
+ S 48.4262 57.0771 52.4025
83
+ S 48.2549 57.1282 52.4428
84
+ S 48.2272 57.2181 52.4234
85
+ S 48.2165 57.3366 52.4264
86
+ S 48.1088 57.4165 52.5675
87
+ S 47.8851 57.5183 52.6570
88
+ S 47.6992 57.5321 52.7955
89
+ S 47.5234 57.4995 52.8863
90
+ S 47.4238 57.4693 53.0057
91
+ S 47.2920 57.3971 53.1470
92
+ S 47.1628 57.2273 53.2799
93
+ S 47.0824 57.1299 53.3449
94
+ S 47.1384 57.1560 53.3390
95
+ S 47.1024 57.2451 53.3728
96
+ S 47.1147 57.2503 53.4132
97
+ S 47.2188 57.2749 53.3580
98
+ S 47.3251 57.2882 53.3189
99
+ S 47.2941 57.2418 53.3667
100
+ S 47.2286 57.1093 53.4518
101
+ S 47.1929 57.0748 53.5330
102
+ S 47.1777 57.0771 53.6406
103
+ S 47.1666 57.1174 53.6244
104
+ S 47.0914 57.1705 53.4931
105
+ S 47.0176 57.2592 53.5555
106
+ S 46.9795 57.3744 53.6814
107
+ S 46.9458 57.4240 53.6757
108
+ S 47.0197 57.4223 53.6644
109
+ S 47.0929 57.4659 53.6540
110
+ S 47.0599 57.4976 53.7666
111
+ S 47.0867 57.5375 53.9570
1clu_ligand_GppNHP_199_dock1/MCpath38.xyz ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 50
2
+ 50
3
+ S 48.1179 55.7014 52.5131
4
+ S 48.0695 55.6826 52.4885
5
+ S 48.0396 55.6352 52.4639
6
+ S 48.0425 55.6077 52.3814
7
+ S 48.0658 55.6193 52.3310
8
+ S 48.0874 55.6536 52.3288
9
+ S 48.0831 55.6818 52.4388
10
+ S 48.0304 55.6919 52.5327
11
+ S 48.0136 55.6568 52.6016
12
+ S 48.0464 55.6958 52.6105
13
+ S 48.1443 55.7072 52.6022
14
+ S 48.2225 55.7763 52.5789
15
+ S 48.2780 55.8511 52.6061
16
+ S 48.3109 55.9590 52.6315
17
+ S 48.2941 56.0787 52.6630
18
+ S 48.3218 56.1817 52.7297
19
+ S 48.3764 56.1705 52.7143
20
+ S 48.3627 56.1405 52.6584
21
+ S 48.3272 56.1623 52.5936
22
+ S 48.2806 56.1370 52.5820
23
+ S 48.2353 56.0521 52.5095
24
+ S 48.1584 56.0545 52.4538
25
+ S 48.1563 56.1227 52.4370
26
+ S 48.1019 56.1601 52.3994
27
+ S 48.0846 56.2627 52.3481
28
+ S 48.1208 56.3523 52.3563
29
+ S 48.1513 56.3717 52.4602
30
+ S 48.3039 56.4227 52.5179
31
+ S 48.4706 56.4675 52.5518
32
+ S 48.5795 56.4416 52.6354
33
+ S 48.5952 56.4553 52.6121
34
+ S 48.6389 56.4462 52.6472
35
+ S 48.6785 56.5181 52.7003
36
+ S 48.6746 56.5841 52.7303
37
+ S 48.6224 56.5840 52.8291
38
+ S 48.5830 56.5766 52.9884
39
+ S 48.5790 56.6232 53.1551
40
+ S 48.6446 56.6797 53.3300
41
+ S 48.6694 56.7485 53.5356
42
+ S 48.7411 56.7703 53.6227
43
+ S 48.6899 56.7878 53.6817
44
+ S 48.6174 56.8020 53.6378
45
+ S 48.4823 56.7496 53.5926
46
+ S 48.4119 56.6369 53.5187
47
+ S 48.2864 56.5297 53.5138
48
+ S 48.2754 56.4356 53.5313
49
+ S 48.3417 56.4296 53.5208
50
+ S 48.3949 56.4320 53.6501
51
+ S 48.4118 56.3950 53.7887
52
+ S 48.3915 56.3412 53.9108
1clu_ligand_GppNHP_199_dock1/MCpath39.xyz ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 68
2
+ 68
3
+ S 47.9532 55.8119 52.3370
4
+ S 47.9054 55.7748 52.4270
5
+ S 47.9384 55.7527 52.5084
6
+ S 47.9872 55.7687 52.4956
7
+ S 47.9853 55.7568 52.4739
8
+ S 47.9905 55.7491 52.4355
9
+ S 47.9998 55.8190 52.4744
10
+ S 48.0474 55.8802 52.5160
11
+ S 48.1307 55.8675 52.5019
12
+ S 48.1026 55.8501 52.4919
13
+ S 48.0679 55.9256 52.4920
14
+ S 48.0650 55.9553 52.5018
15
+ S 48.0164 55.9985 52.5489
16
+ S 48.0291 56.0261 52.5468
17
+ S 48.0757 56.0506 52.4955
18
+ S 48.1388 55.9719 52.5236
19
+ S 48.1464 55.9632 52.4681
20
+ S 48.1430 56.0792 52.4084
21
+ S 48.1645 56.0644 52.4446
22
+ S 48.2475 55.9947 52.3937
23
+ S 48.3692 55.9354 52.3885
24
+ S 48.4395 56.0181 52.4509
25
+ S 48.4579 55.9838 52.3960
26
+ S 48.4187 55.9624 52.4031
27
+ S 48.4498 55.9908 52.4131
28
+ S 48.5521 56.0191 52.4550
29
+ S 48.6194 56.0114 52.4741
30
+ S 48.6113 56.0652 52.5559
31
+ S 48.5271 56.0048 52.5860
32
+ S 48.5549 55.9908 52.6643
33
+ S 48.6481 56.0471 52.6445
34
+ S 48.5998 56.0357 52.6128
35
+ S 48.5528 55.9966 52.5512
36
+ S 48.4589 56.0295 52.5268
37
+ S 48.4082 56.1061 52.4148
38
+ S 48.3890 56.1600 52.2888
39
+ S 48.3293 56.1919 52.1901
40
+ S 48.3744 56.2446 52.1492
41
+ S 48.4391 56.3034 52.2278
42
+ S 48.5123 56.3608 52.3173
43
+ S 48.4995 56.3891 52.3202
44
+ S 48.5659 56.3842 52.3789
45
+ S 48.6223 56.3471 52.4282
46
+ S 48.6040 56.2868 52.4537
47
+ S 48.5962 56.2111 52.5541
48
+ S 48.5944 56.2099 52.6058
49
+ S 48.6126 56.2862 52.6287
50
+ S 48.6284 56.3869 52.6631
51
+ S 48.6482 56.3655 52.7337
52
+ S 48.7422 56.3362 52.7367
53
+ S 48.7852 56.3539 52.6963
54
+ S 48.8841 56.4177 52.6309
55
+ S 49.1105 56.3797 52.6048
56
+ S 49.2771 56.2892 52.5626
57
+ S 49.3924 56.2160 52.7026
58
+ S 49.5367 56.0525 52.7493
59
+ S 49.7578 55.9891 52.7957
60
+ S 49.9276 55.9169 52.9596
61
+ S 49.9424 55.8807 52.9913
62
+ S 49.8673 55.8781 53.0844
63
+ S 49.7768 55.8294 53.1562
64
+ S 49.5848 55.8657 53.2235
65
+ S 49.4660 55.8813 53.3014
66
+ S 49.3460 55.9964 53.3687
67
+ S 49.2067 56.0982 53.5369
68
+ S 49.1097 56.1669 53.6257
69
+ S 49.1362 56.1715 53.7840
70
+ S 49.1310 56.0443 53.8819
1clu_ligand_GppNHP_199_dock1/MCpath4.xyz ADDED
@@ -0,0 +1,136 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 134
2
+ 134
3
+ S 47.8766 55.7504 52.4143
4
+ S 47.8419 55.7178 52.3957
5
+ S 47.8208 55.7604 52.3766
6
+ S 47.7585 55.8227 52.4433
7
+ S 47.7718 55.8653 52.4863
8
+ S 47.8937 55.9222 52.5461
9
+ S 48.0094 55.9904 52.5872
10
+ S 48.0033 56.0637 52.5895
11
+ S 48.0264 56.0681 52.5865
12
+ S 47.9594 56.0333 52.5794
13
+ S 47.9744 55.9773 52.5023
14
+ S 48.0488 55.9968 52.5184
15
+ S 48.1817 56.0656 52.5424
16
+ S 48.3092 56.1812 52.5329
17
+ S 48.2916 56.3229 52.5287
18
+ S 48.2936 56.3690 52.4921
19
+ S 48.3216 56.3645 52.4251
20
+ S 48.3702 56.2828 52.3831
21
+ S 48.4320 56.0960 52.3528
22
+ S 48.3956 56.0767 52.3119
23
+ S 48.2924 56.0692 52.3124
24
+ S 48.2830 56.0944 52.3325
25
+ S 48.2961 56.1308 52.3626
26
+ S 48.2875 56.0828 52.4586
27
+ S 48.2800 56.0826 52.4971
28
+ S 48.3501 56.0729 52.5077
29
+ S 48.4293 56.0097 52.5143
30
+ S 48.5655 56.0370 52.5297
31
+ S 48.5757 56.1363 52.5683
32
+ S 48.5421 56.2594 52.6898
33
+ S 48.5580 56.3391 52.7541
34
+ S 48.5492 56.4173 52.7369
35
+ S 48.5531 56.4578 52.7369
36
+ S 48.6026 56.4074 52.6748
37
+ S 48.5884 56.4282 52.5597
38
+ S 48.5744 56.4211 52.5188
39
+ S 48.6150 56.3750 52.5152
40
+ S 48.6080 56.3245 52.4914
41
+ S 48.6681 56.3327 52.3913
42
+ S 48.7429 56.2996 52.3921
43
+ S 48.8119 56.2712 52.4940
44
+ S 48.8301 56.2760 52.4586
45
+ S 48.8694 56.2492 52.4958
46
+ S 48.9643 56.1376 52.5309
47
+ S 49.1541 56.1551 52.5455
48
+ S 49.3570 56.0990 52.6103
49
+ S 49.6032 56.0335 52.6913
50
+ S 49.8324 56.0040 52.8502
51
+ S 49.8901 55.8934 52.9986
52
+ S 49.7600 55.8233 52.9714
53
+ S 49.6881 55.8145 53.0293
54
+ S 49.6067 55.9352 53.0295
55
+ S 49.6211 55.9790 53.1488
56
+ S 49.6539 56.0502 53.3325
57
+ S 49.6602 56.0649 53.4329
58
+ S 49.7394 56.1615 53.5165
59
+ S 49.8614 56.2715 53.7261
60
+ S 49.9733 56.3562 53.7693
61
+ S 50.1143 56.2956 53.7745
62
+ S 50.3217 56.2641 53.7226
63
+ S 50.5218 56.2103 53.5685
64
+ S 50.6202 56.2061 53.5460
65
+ S 50.6207 56.1774 53.5784
66
+ S 50.6202 56.1666 53.5077
67
+ S 50.6135 56.2322 53.4003
68
+ S 50.6718 56.2375 53.3755
69
+ S 50.6919 56.3099 53.4478
70
+ S 50.7783 56.4129 53.4235
71
+ S 50.8622 56.4314 53.4845
72
+ S 50.7349 56.3732 53.5547
73
+ S 50.6676 56.3345 53.5217
74
+ S 50.6051 56.3053 53.4803
75
+ S 50.5110 56.3250 53.4941
76
+ S 50.3739 56.3795 53.5356
77
+ S 50.2809 56.3969 53.5993
78
+ S 50.3825 56.3257 53.6462
79
+ S 50.4562 56.3465 53.6298
80
+ S 50.4884 56.4173 53.6782
81
+ S 50.6041 56.4527 53.6696
82
+ S 50.6839 56.4700 53.6663
83
+ S 50.5947 56.5147 53.6324
84
+ S 50.4491 56.7104 53.5572
85
+ S 50.3457 56.7972 53.5469
86
+ S 50.1991 56.8669 53.4865
87
+ S 50.0200 57.0283 53.4556
88
+ S 49.8627 57.0210 53.5169
89
+ S 49.8191 57.0393 53.4938
90
+ S 49.7387 57.1161 53.4302
91
+ S 49.6006 57.2539 53.3762
92
+ S 49.4737 57.4073 53.4457
93
+ S 49.4114 57.6000 53.5620
94
+ S 49.3991 57.8155 53.6638
95
+ S 49.3624 57.7605 53.6597
96
+ S 49.3982 57.6987 53.6709
97
+ S 49.4715 57.7073 53.5865
98
+ S 49.4565 57.7369 53.5226
99
+ S 49.4615 57.7462 53.4344
100
+ S 49.4643 57.6960 53.4219
101
+ S 49.5005 57.7222 53.3924
102
+ S 49.5585 57.6821 53.2975
103
+ S 49.5556 57.6777 53.3431
104
+ S 49.5967 57.7088 53.3810
105
+ S 49.6139 57.6687 53.4682
106
+ S 49.5824 57.6759 53.6175
107
+ S 49.5884 57.7295 53.7080
108
+ S 49.5704 57.7705 53.6723
109
+ S 49.4881 57.7416 53.6500
110
+ S 49.3762 57.7004 53.5597
111
+ S 49.2846 57.6033 53.4428
112
+ S 49.2194 57.5150 53.3607
113
+ S 49.2279 57.5286 53.4319
114
+ S 49.2610 57.4275 53.5549
115
+ S 49.2393 57.4520 53.5968
116
+ S 49.2116 57.4105 53.5933
117
+ S 49.2068 57.3617 53.6223
118
+ S 49.2004 57.3735 53.6091
119
+ S 49.2018 57.4313 53.6113
120
+ S 49.2558 57.4874 53.6347
121
+ S 49.3246 57.4783 53.7333
122
+ S 49.3991 57.5222 53.7400
123
+ S 49.5636 57.5252 53.7219
124
+ S 49.6026 57.4835 53.7423
125
+ S 49.4728 57.5223 53.7987
126
+ S 49.3490 57.5794 53.8216
127
+ S 49.2635 57.6481 53.7280
128
+ S 49.1944 57.7306 53.7245
129
+ S 49.1370 57.8579 53.7019
130
+ S 49.0940 58.0580 53.5963
131
+ S 49.1420 58.3413 53.5701
132
+ S 49.2309 58.6099 53.5432
133
+ S 49.2767 58.7567 53.6176
134
+ S 49.3292 58.7910 53.6838
135
+ S 49.4398 58.7929 53.7647
136
+ S 49.4708 58.7500 53.8199
1clu_ligand_GppNHP_199_dock1/MCpath40.xyz ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 71
2
+ 71
3
+ S 47.9970 55.7249 52.3193
4
+ S 47.9895 55.6920 52.3464
5
+ S 48.0660 55.7068 52.3048
6
+ S 48.2028 55.7759 52.2655
7
+ S 48.2653 55.7895 52.2926
8
+ S 48.3346 55.7583 52.4310
9
+ S 48.3665 55.6559 52.5817
10
+ S 48.3194 55.6645 52.6688
11
+ S 48.2732 55.6908 52.7116
12
+ S 48.1721 55.7729 52.5802
13
+ S 48.1808 55.8381 52.4507
14
+ S 48.1831 55.8281 52.4100
15
+ S 48.1114 55.8910 52.3570
16
+ S 48.1310 55.8468 52.4390
17
+ S 48.1393 55.8646 52.3743
18
+ S 48.1676 55.8594 52.4005
19
+ S 48.2547 55.9194 52.4317
20
+ S 48.2842 55.9285 52.3918
21
+ S 48.2400 56.0782 52.3802
22
+ S 48.1821 56.1832 52.3993
23
+ S 48.1419 56.2025 52.4121
24
+ S 48.1869 56.2705 52.3774
25
+ S 48.2151 56.3984 52.3428
26
+ S 48.2009 56.4413 52.4349
27
+ S 48.2428 56.4235 52.5094
28
+ S 48.2780 56.5297 52.6118
29
+ S 48.3100 56.6145 52.6976
30
+ S 48.3560 56.6306 52.7158
31
+ S 48.3768 56.6206 52.6666
32
+ S 48.4460 56.6011 52.7120
33
+ S 48.5668 56.6055 52.7044
34
+ S 48.6633 56.6148 52.7268
35
+ S 48.7626 56.4925 52.7065
36
+ S 48.7980 56.4163 52.6938
37
+ S 48.8171 56.4068 52.7718
38
+ S 48.8467 56.4005 52.7279
39
+ S 48.8381 56.3178 52.7222
40
+ S 48.9123 56.2652 52.7449
41
+ S 48.9160 56.2575 52.7105
42
+ S 48.9630 56.2758 52.6618
43
+ S 49.0629 56.3058 52.5396
44
+ S 49.1761 56.2945 52.5039
45
+ S 49.2949 56.1956 52.5516
46
+ S 49.3934 56.2320 52.5808
47
+ S 49.4454 56.2441 52.5234
48
+ S 49.4443 56.2692 52.5711
49
+ S 49.4706 56.3460 52.5233
50
+ S 49.4898 56.4965 52.5458
51
+ S 49.5766 56.4898 52.5639
52
+ S 49.6283 56.4900 52.6766
53
+ S 49.6883 56.5208 52.7217
54
+ S 49.7825 56.5478 52.6380
55
+ S 49.9010 56.5427 52.5379
56
+ S 49.8465 56.4297 52.6253
57
+ S 49.8272 56.2340 52.6538
58
+ S 49.7595 56.0256 52.6266
59
+ S 49.7414 55.9330 52.5856
60
+ S 49.7766 55.9993 52.5014
61
+ S 49.7702 55.9750 52.4820
62
+ S 49.7413 55.9701 52.4717
63
+ S 49.6331 55.9358 52.5065
64
+ S 49.5450 56.0353 52.5176
65
+ S 49.5381 56.1754 52.6453
66
+ S 49.5605 56.2723 52.8062
67
+ S 49.6548 56.3773 52.7974
68
+ S 49.7672 56.3884 52.9228
69
+ S 49.7651 56.3938 53.1216
70
+ S 49.7199 56.3906 53.3207
71
+ S 49.6430 56.5084 53.5452
72
+ S 49.6814 56.5792 53.7912
73
+ S 49.6956 56.6577 53.9688
1clu_ligand_GppNHP_199_dock1/MCpath41.xyz ADDED
@@ -0,0 +1,322 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 320
2
+ 320
3
+ S 48.0998 55.8673 52.4464
4
+ S 48.0904 55.9968 52.5398
5
+ S 48.0876 56.1232 52.6215
6
+ S 48.1116 56.0961 52.6568
7
+ S 48.1479 56.1033 52.6623
8
+ S 48.1766 56.1925 52.7275
9
+ S 48.2063 56.2025 52.7423
10
+ S 48.2865 56.2167 52.6852
11
+ S 48.2546 56.2193 52.6392
12
+ S 48.2081 56.1426 52.5611
13
+ S 48.1758 56.0398 52.4373
14
+ S 48.2299 56.0207 52.4257
15
+ S 48.3055 56.1087 52.4292
16
+ S 48.3929 56.1938 52.4116
17
+ S 48.4192 56.2253 52.4068
18
+ S 48.3817 56.1934 52.3978
19
+ S 48.3261 56.1323 52.3671
20
+ S 48.3150 56.1098 52.3990
21
+ S 48.2856 56.1695 52.3982
22
+ S 48.2493 56.1590 52.4911
23
+ S 48.1152 56.1893 52.5508
24
+ S 48.1747 56.2401 52.5793
25
+ S 48.3048 56.3083 52.5211
26
+ S 48.3673 56.2477 52.5505
27
+ S 48.3282 56.1972 52.5755
28
+ S 48.3164 56.1593 52.5530
29
+ S 48.3118 56.1451 52.6073
30
+ S 48.2472 56.1747 52.5956
31
+ S 48.2243 56.3041 52.5395
32
+ S 48.2952 56.3996 52.5341
33
+ S 48.3797 56.4310 52.5021
34
+ S 48.4619 56.4547 52.5605
35
+ S 48.5344 56.4172 52.6573
36
+ S 48.5868 56.5108 52.6946
37
+ S 48.6264 56.5710 52.7186
38
+ S 48.6803 56.5157 52.7038
39
+ S 48.7196 56.4300 52.6934
40
+ S 48.7165 56.3929 52.6309
41
+ S 48.7168 56.3901 52.5629
42
+ S 48.7015 56.4364 52.5713
43
+ S 48.6345 56.5023 52.5315
44
+ S 48.5721 56.5274 52.5702
45
+ S 48.5885 56.5190 52.5941
46
+ S 48.6351 56.4027 52.6066
47
+ S 48.6630 56.3103 52.5785
48
+ S 48.6552 56.2721 52.6054
49
+ S 48.6428 56.2851 52.6451
50
+ S 48.5672 56.3850 52.6785
51
+ S 48.5400 56.4448 52.7073
52
+ S 48.5129 56.4365 52.6690
53
+ S 48.4029 56.4969 52.6320
54
+ S 48.4321 56.4606 52.5265
55
+ S 48.5651 56.4672 52.4503
56
+ S 48.5339 56.4965 52.3950
57
+ S 48.5654 56.3811 52.3867
58
+ S 48.5894 56.3357 52.3475
59
+ S 48.6150 56.3782 52.4114
60
+ S 48.6511 56.4159 52.5070
61
+ S 48.6463 56.4280 52.5461
62
+ S 48.6426 56.4205 52.6282
63
+ S 48.6158 56.3827 52.7650
64
+ S 48.6253 56.3744 52.7555
65
+ S 48.6347 56.4145 52.7102
66
+ S 48.6671 56.4224 52.7864
67
+ S 48.7129 56.4149 52.7365
68
+ S 48.7067 56.3883 52.6192
69
+ S 48.6947 56.3929 52.5661
70
+ S 48.5917 56.3599 52.4942
71
+ S 48.5471 56.3625 52.4928
72
+ S 48.4842 56.3492 52.5209
73
+ S 48.4595 56.3702 52.4900
74
+ S 48.4027 56.4189 52.4183
75
+ S 48.4519 56.4083 52.3923
76
+ S 48.5195 56.4436 52.4258
77
+ S 48.5654 56.3917 52.4844
78
+ S 48.5606 56.3819 52.4806
79
+ S 48.4953 56.3205 52.4894
80
+ S 48.4582 56.3164 52.3748
81
+ S 48.3528 56.3391 52.2738
82
+ S 48.2749 56.3573 52.2991
83
+ S 48.1918 56.4265 52.2385
84
+ S 48.1833 56.4932 52.2131
85
+ S 48.2975 56.5146 52.1818
86
+ S 48.4209 56.4438 52.1853
87
+ S 48.5326 56.4591 52.2196
88
+ S 48.6016 56.4802 52.2201
89
+ S 48.6850 56.4744 52.3416
90
+ S 48.7014 56.3797 52.3926
91
+ S 48.7582 56.3250 52.4129
92
+ S 48.7652 56.3558 52.5055
93
+ S 48.7823 56.3053 52.5736
94
+ S 48.7443 56.2652 52.5978
95
+ S 48.6025 56.3450 52.6480
96
+ S 48.5367 56.3982 52.7418
97
+ S 48.5619 56.4372 52.6932
98
+ S 48.5631 56.4500 52.7166
99
+ S 48.5253 56.4450 52.6681
100
+ S 48.4555 56.4406 52.6032
101
+ S 48.4553 56.4983 52.5693
102
+ S 48.4601 56.5714 52.4848
103
+ S 48.4868 56.5431 52.4489
104
+ S 48.4573 56.5870 52.4814
105
+ S 48.5655 56.6420 52.4258
106
+ S 48.6970 56.6696 52.3810
107
+ S 48.6550 56.6157 52.4566
108
+ S 48.6222 56.5747 52.4484
109
+ S 48.5773 56.4597 52.4885
110
+ S 48.5383 56.3687 52.4823
111
+ S 48.5626 56.4162 52.3852
112
+ S 48.6854 56.4527 52.3819
113
+ S 48.8315 56.5401 52.4983
114
+ S 49.1949 56.6100 52.5794
115
+ S 49.8088 56.4921 52.6212
116
+ S 50.3504 56.2959 52.6236
117
+ S 50.6707 56.2460 52.7054
118
+ S 50.8421 56.2787 52.6654
119
+ S 50.9179 56.2624 52.7062
120
+ S 50.9527 56.2154 52.8298
121
+ S 50.9355 56.2421 52.8186
122
+ S 50.9580 56.2266 52.8158
123
+ S 50.9153 56.1088 52.8514
124
+ S 50.7156 56.0760 52.9667
125
+ S 50.6712 56.1634 53.0702
126
+ S 50.7193 56.1713 53.1578
127
+ S 50.7078 56.2472 53.3311
128
+ S 50.8052 56.2448 53.4755
129
+ S 50.8009 56.1376 53.5073
130
+ S 50.7618 56.0240 53.5556
131
+ S 50.8045 55.9961 53.6645
132
+ S 50.7529 56.0775 53.5635
133
+ S 50.8020 56.1515 53.5624
134
+ S 50.9188 56.1601 53.6089
135
+ S 50.9583 56.2136 53.6284
136
+ S 50.8493 56.2316 53.6165
137
+ S 50.6184 56.2293 53.6290
138
+ S 50.4996 56.3566 53.6753
139
+ S 50.5603 56.5028 53.6854
140
+ S 50.5751 56.5575 53.7475
141
+ S 50.6445 56.6317 53.7395
142
+ S 50.7352 56.7352 53.7940
143
+ S 50.8030 56.8887 53.7995
144
+ S 50.7051 57.0027 53.8064
145
+ S 50.6936 57.0553 53.8081
146
+ S 50.7170 57.1267 53.7885
147
+ S 50.7124 57.2662 53.8128
148
+ S 50.6847 57.4557 53.8021
149
+ S 50.7921 57.5507 53.8241
150
+ S 50.8072 57.4806 53.8239
151
+ S 50.8297 57.3489 53.7732
152
+ S 50.9055 57.3176 53.7344
153
+ S 50.9618 57.2873 53.7906
154
+ S 51.0011 57.2966 53.8105
155
+ S 51.0334 57.3197 53.8191
156
+ S 51.1338 57.2936 53.7660
157
+ S 51.2004 57.3263 53.7074
158
+ S 51.2988 57.3977 53.5955
159
+ S 51.3835 57.4425 53.5538
160
+ S 51.5061 57.5056 53.5610
161
+ S 51.6397 57.5867 53.5085
162
+ S 51.6337 57.5667 53.5224
163
+ S 51.5992 57.5006 53.5325
164
+ S 51.5979 57.4581 53.5494
165
+ S 51.6875 57.4472 53.5596
166
+ S 51.8126 57.3942 53.5101
167
+ S 51.8798 57.2869 53.5569
168
+ S 51.9794 57.2557 53.5771
169
+ S 52.1438 57.2476 53.5379
170
+ S 52.2509 57.2230 53.3964
171
+ S 52.3529 57.1232 53.3562
172
+ S 52.3971 57.1696 53.4133
173
+ S 52.4444 57.2137 53.3949
174
+ S 52.4210 57.1412 53.3014
175
+ S 52.4362 57.0688 53.2447
176
+ S 52.3978 57.0003 53.1929
177
+ S 52.4296 57.0853 53.2222
178
+ S 52.5289 57.2012 53.2037
179
+ S 52.7447 57.2213 53.2151
180
+ S 52.8893 57.2647 53.2541
181
+ S 52.9538 57.2137 53.4282
182
+ S 53.0408 57.1543 53.4458
183
+ S 53.1165 57.1206 53.4728
184
+ S 53.2417 57.1157 53.4414
185
+ S 53.4083 57.1329 53.4712
186
+ S 53.5515 57.1591 53.4973
187
+ S 53.6350 57.1496 53.5499
188
+ S 53.6585 57.1377 53.6467
189
+ S 53.5760 57.2144 53.7307
190
+ S 53.5439 57.1701 53.8282
191
+ S 53.4472 57.1278 53.9915
192
+ S 53.3765 57.0989 54.1322
193
+ S 53.3700 57.0905 54.2722
194
+ S 53.2768 57.0706 54.3566
195
+ S 53.1522 57.1182 54.5030
196
+ S 53.0849 57.1349 54.6208
197
+ S 53.0224 57.2645 54.6411
198
+ S 53.0101 57.3539 54.6318
199
+ S 53.0801 57.3241 54.6667
200
+ S 53.0226 57.3337 54.7767
201
+ S 52.9806 57.4080 54.8162
202
+ S 52.9348 57.5295 54.9072
203
+ S 52.8783 57.5928 54.9646
204
+ S 52.8158 57.5764 55.0167
205
+ S 52.7128 57.5317 55.1628
206
+ S 52.7753 57.4312 55.3746
207
+ S 52.7661 57.4411 55.4954
208
+ S 52.8130 57.5200 55.5971
209
+ S 52.8331 57.5862 55.6664
210
+ S 52.9086 57.6567 55.6779
211
+ S 52.9552 57.6540 55.6799
212
+ S 53.0550 57.5882 55.7701
213
+ S 53.0722 57.4732 55.7651
214
+ S 53.1900 57.4378 55.8072
215
+ S 53.2023 57.3179 55.8706
216
+ S 53.1537 57.1942 56.0578
217
+ S 53.1713 57.1406 56.1406
218
+ S 53.2032 57.1590 56.2365
219
+ S 53.3081 57.1095 56.2290
220
+ S 53.3631 57.0707 56.3134
221
+ S 53.3675 56.9741 56.4222
222
+ S 53.3716 56.9917 56.4977
223
+ S 53.3685 57.0302 56.5757
224
+ S 53.2833 57.0984 56.6455
225
+ S 53.3155 57.1546 56.6718
226
+ S 53.3612 57.3147 56.7347
227
+ S 53.4445 57.4108 56.7631
228
+ S 53.5384 57.4637 56.7072
229
+ S 53.6215 57.4458 56.7248
230
+ S 53.6586 57.3881 56.7168
231
+ S 53.7337 57.3781 56.7037
232
+ S 53.8785 57.3417 56.5622
233
+ S 53.9845 57.2411 56.3958
234
+ S 54.0604 57.1674 56.2240
235
+ S 54.2250 57.1670 56.1918
236
+ S 54.3838 57.2366 56.1522
237
+ S 54.5775 57.2824 56.1298
238
+ S 54.7722 57.2629 56.1422
239
+ S 54.7809 57.2348 56.1171
240
+ S 54.7541 57.2924 56.0410
241
+ S 54.7084 57.3488 55.9213
242
+ S 54.6648 57.4613 55.8819
243
+ S 54.6780 57.5338 55.9463
244
+ S 54.7371 57.5284 55.9388
245
+ S 54.8169 57.4349 56.0143
246
+ S 54.9268 57.3175 56.0668
247
+ S 55.0003 57.2043 56.1503
248
+ S 55.0366 57.2003 56.1789
249
+ S 55.0988 57.1166 56.1353
250
+ S 55.2341 57.0782 56.0642
251
+ S 55.3255 57.0365 55.9591
252
+ S 55.4823 57.0293 55.9301
253
+ S 55.6269 57.0683 56.0137
254
+ S 55.7475 57.0547 55.9996
255
+ S 55.7040 57.0329 55.9072
256
+ S 55.6677 57.0010 55.8708
257
+ S 55.6738 57.0082 55.8582
258
+ S 55.6864 57.0269 55.7365
259
+ S 55.6601 56.9673 55.5675
260
+ S 55.6083 57.0046 55.3820
261
+ S 55.5578 57.0269 55.2417
262
+ S 55.5290 57.0580 55.0747
263
+ S 55.5556 57.0867 55.0469
264
+ S 55.6142 57.0874 55.0214
265
+ S 55.6378 57.1236 55.0246
266
+ S 55.6986 57.1240 54.9948
267
+ S 55.7426 57.0915 55.0694
268
+ S 55.8365 57.0733 55.1231
269
+ S 55.9302 57.1542 55.1444
270
+ S 56.0085 57.2110 55.2318
271
+ S 56.0934 57.2302 55.2780
272
+ S 56.1383 57.2210 55.2160
273
+ S 56.1868 57.2702 55.1752
274
+ S 56.2670 57.2813 55.1333
275
+ S 56.3441 57.2080 55.0097
276
+ S 56.3345 57.2245 55.0222
277
+ S 56.3658 57.1482 55.0378
278
+ S 56.4635 57.0140 55.1369
279
+ S 56.4936 57.0476 55.1978
280
+ S 56.5174 57.0809 55.1872
281
+ S 56.5786 57.1414 55.1242
282
+ S 56.6724 57.2401 55.0744
283
+ S 56.7779 57.2974 55.0552
284
+ S 56.7600 57.2101 55.2037
285
+ S 56.7472 57.1467 55.3773
286
+ S 56.8105 57.1211 55.4917
287
+ S 56.8125 57.2027 55.5341
288
+ S 56.8419 57.2289 55.5736
289
+ S 56.9066 57.2485 55.6020
290
+ S 56.9872 57.1940 55.6894
291
+ S 57.2152 57.3023 55.8568
292
+ S 57.3455 57.3691 56.0377
293
+ S 57.3974 57.3663 56.2329
294
+ S 57.2998 57.4451 56.3394
295
+ S 57.0905 57.4546 56.4465
296
+ S 57.0123 57.4750 56.5496
297
+ S 56.9977 57.5263 56.6503
298
+ S 57.0792 57.5555 56.7338
299
+ S 57.1227 57.5385 56.7164
300
+ S 57.0807 57.5513 56.6337
301
+ S 57.0094 57.5071 56.5468
302
+ S 56.9888 57.4697 56.5233
303
+ S 56.9644 57.4592 56.6734
304
+ S 56.9790 57.5053 56.8049
305
+ S 56.9917 57.5472 56.9640
306
+ S 57.0468 57.6225 57.0962
307
+ S 57.1483 57.6869 57.2346
308
+ S 57.2468 57.7475 57.3702
309
+ S 57.2695 57.9019 57.4727
310
+ S 57.3095 57.9768 57.4559
311
+ S 57.3056 58.0401 57.4407
312
+ S 57.3221 57.9826 57.4611
313
+ S 57.3416 58.0420 57.4091
314
+ S 57.3703 58.1008 57.3781
315
+ S 57.4869 58.1033 57.3997
316
+ S 57.5705 58.1011 57.4498
317
+ S 57.5101 58.1676 57.5013
318
+ S 57.3215 58.1351 57.5262
319
+ S 57.1845 58.1149 57.5888
320
+ S 57.1143 58.1213 57.6160
321
+ S 57.1446 58.1106 57.6592
322
+ S 57.1466 58.1751 57.7498
1clu_ligand_GppNHP_199_dock1/MCpath42.xyz ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 45
2
+ 45
3
+ S 47.9113 55.8245 52.6724
4
+ S 47.8877 55.7820 52.6435
5
+ S 47.9387 55.7551 52.6295
6
+ S 48.0502 55.7868 52.6422
7
+ S 48.1272 55.7703 52.6652
8
+ S 48.0955 55.8172 52.6777
9
+ S 48.1145 55.7881 52.7467
10
+ S 48.0969 55.7820 52.8524
11
+ S 48.0978 55.7921 52.9057
12
+ S 48.0533 55.8391 52.9709
13
+ S 48.0266 55.8661 52.9945
14
+ S 48.0721 55.9107 53.0441
15
+ S 48.1476 56.0102 53.0975
16
+ S 48.2112 56.0955 53.1641
17
+ S 48.1989 56.0844 53.1872
18
+ S 48.1374 56.1427 53.0501
19
+ S 48.0711 56.0951 52.8654
20
+ S 48.0556 56.0573 52.8691
21
+ S 48.0564 56.1011 52.9396
22
+ S 48.1382 56.0753 52.8734
23
+ S 48.2724 56.0516 52.9117
24
+ S 48.3730 56.0202 52.9140
25
+ S 48.4442 56.0255 53.0282
26
+ S 48.4458 56.1228 53.1603
27
+ S 48.4627 56.1848 53.2603
28
+ S 48.5018 56.2626 53.3414
29
+ S 48.4779 56.2799 53.3773
30
+ S 48.4686 56.3143 53.3944
31
+ S 48.4542 56.2790 53.3867
32
+ S 48.4138 56.2276 53.3654
33
+ S 48.3575 56.1162 53.3627
34
+ S 48.3293 56.1045 53.3178
35
+ S 48.2870 56.1702 53.2869
36
+ S 48.2672 56.2402 53.2745
37
+ S 48.2568 56.3073 53.2469
38
+ S 48.2739 56.3317 53.3230
39
+ S 48.2069 56.2974 53.3969
40
+ S 48.2082 56.2914 53.4185
41
+ S 48.2475 56.3540 53.4901
42
+ S 48.3340 56.3751 53.5131
43
+ S 48.4859 56.4346 53.5674
44
+ S 48.5836 56.4217 53.5482
45
+ S 48.6708 56.4688 53.6361
46
+ S 48.7690 56.5186 53.7804
47
+ S 48.7314 56.5083 53.8356
1clu_ligand_GppNHP_199_dock1/MCpath43.xyz ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 71
2
+ 71
3
+ S 48.0172 55.7922 52.5897
4
+ S 48.0050 55.8004 52.5620
5
+ S 48.0380 55.8302 52.5008
6
+ S 48.0305 55.9220 52.4505
7
+ S 48.0579 55.9327 52.4083
8
+ S 48.0971 55.9728 52.3954
9
+ S 48.1380 56.0171 52.4358
10
+ S 48.0905 56.0239 52.5198
11
+ S 48.0140 56.0507 52.4988
12
+ S 47.9927 56.0354 52.4992
13
+ S 48.0115 55.9565 52.5295
14
+ S 48.0988 55.9478 52.5196
15
+ S 48.1093 55.8873 52.4586
16
+ S 48.2131 55.9335 52.4760
17
+ S 48.2375 56.0596 52.4367
18
+ S 48.3125 56.0663 52.4480
19
+ S 48.3248 56.0912 52.4007
20
+ S 48.4238 56.0771 52.3573
21
+ S 48.4527 56.0765 52.4022
22
+ S 48.3870 56.1415 52.3964
23
+ S 48.3470 56.2228 52.3942
24
+ S 48.4075 56.2676 52.4323
25
+ S 48.4215 56.1879 52.5209
26
+ S 48.3952 56.1594 52.4901
27
+ S 48.4302 56.1569 52.4958
28
+ S 48.4259 56.1257 52.5560
29
+ S 48.3507 56.1772 52.6551
30
+ S 48.3276 56.2414 52.5245
31
+ S 48.3250 56.2741 52.4356
32
+ S 48.3283 56.3482 52.4198
33
+ S 48.4335 56.4392 52.4694
34
+ S 48.4934 56.4748 52.4284
35
+ S 48.4836 56.4753 52.4531
36
+ S 48.5076 56.4658 52.5354
37
+ S 48.5531 56.4774 52.5563
38
+ S 48.6462 56.5175 52.5722
39
+ S 48.6708 56.5651 52.5953
40
+ S 48.6375 56.5816 52.6757
41
+ S 48.6650 56.6701 52.7158
42
+ S 48.6274 56.7351 52.8221
43
+ S 48.6006 56.7821 52.7829
44
+ S 48.5854 56.7658 52.7756
45
+ S 48.5589 56.7990 52.7395
46
+ S 48.5146 56.9016 52.6949
47
+ S 48.4863 56.9878 52.7380
48
+ S 48.3864 57.0941 52.7061
49
+ S 48.3239 57.2158 52.7026
50
+ S 48.2988 57.3117 52.6490
51
+ S 48.4220 57.3211 52.6015
52
+ S 48.5074 57.3052 52.6146
53
+ S 48.5554 57.2974 52.6512
54
+ S 48.6170 57.2737 52.6867
55
+ S 48.6740 57.3269 52.7836
56
+ S 48.6827 57.4054 52.8981
57
+ S 48.6777 57.4253 53.0448
58
+ S 48.6748 57.3913 53.2398
59
+ S 48.6956 57.3273 53.3900
60
+ S 48.6702 57.3363 53.4864
61
+ S 48.6961 57.3904 53.6110
62
+ S 48.6945 57.3682 53.8048
63
+ S 48.7039 57.3685 53.7734
64
+ S 48.7616 57.3452 53.8029
65
+ S 48.7630 57.3470 53.8003
66
+ S 48.6993 57.5095 53.7698
67
+ S 48.7976 57.5795 53.8144
68
+ S 48.8243 57.5291 53.8607
69
+ S 48.7256 57.4757 53.8048
70
+ S 48.7181 57.3796 53.7721
71
+ S 48.6630 57.2826 53.8361
72
+ S 48.6677 57.2139 53.7916
73
+ S 48.6935 57.1624 53.8736
1clu_ligand_GppNHP_199_dock1/MCpath44.xyz ADDED
@@ -0,0 +1,224 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 222
2
+ 222
3
+ S 48.1067 55.7082 52.3876
4
+ S 48.0524 55.6984 52.4403
5
+ S 48.0456 55.7638 52.4430
6
+ S 48.0139 55.8455 52.3957
7
+ S 48.0657 55.9252 52.4072
8
+ S 48.1190 55.9156 52.4522
9
+ S 48.1583 55.9317 52.5248
10
+ S 48.1870 55.9464 52.5448
11
+ S 48.2266 55.8069 52.6854
12
+ S 48.2658 55.6947 52.7226
13
+ S 48.3119 55.6525 52.6882
14
+ S 48.4372 55.6491 52.6338
15
+ S 48.5787 55.6337 52.6218
16
+ S 48.7240 55.6766 52.5674
17
+ S 48.8491 55.5355 52.5465
18
+ S 48.8361 55.5198 52.4836
19
+ S 48.8342 55.5173 52.3981
20
+ S 48.8073 55.5140 52.3791
21
+ S 48.6812 55.6592 52.4658
22
+ S 48.5745 55.6666 52.4261
23
+ S 48.4747 55.6607 52.4888
24
+ S 48.4619 55.6278 52.4212
25
+ S 48.4926 55.4659 52.4569
26
+ S 48.5047 55.2932 52.5220
27
+ S 48.5385 55.2202 52.5881
28
+ S 48.5362 55.3006 52.5645
29
+ S 48.4963 55.4324 52.5497
30
+ S 48.5326 55.4733 52.5345
31
+ S 48.5928 55.4761 52.5936
32
+ S 48.6265 55.4974 52.6206
33
+ S 48.6446 55.4585 52.6149
34
+ S 48.5980 55.4415 52.6330
35
+ S 48.5537 55.3982 52.5859
36
+ S 48.6085 55.3282 52.5399
37
+ S 48.6450 55.3787 52.5448
38
+ S 48.6816 55.4297 52.5083
39
+ S 48.6410 55.3194 52.5615
40
+ S 48.5112 55.2686 52.6489
41
+ S 48.4867 55.3628 52.7216
42
+ S 48.4444 55.4230 52.7490
43
+ S 48.4301 55.4561 52.7287
44
+ S 48.4386 55.4514 52.6256
45
+ S 48.4084 55.4492 52.5665
46
+ S 48.3224 55.3668 52.5734
47
+ S 48.4412 55.3228 52.5794
48
+ S 48.4843 55.3259 52.5627
49
+ S 48.5929 55.4513 52.5106
50
+ S 48.6357 55.4424 52.4769
51
+ S 48.6628 55.4160 52.3678
52
+ S 48.5749 55.3664 52.2939
53
+ S 48.4558 55.3715 52.3824
54
+ S 48.4106 55.4136 52.3888
55
+ S 48.3431 55.4065 52.4095
56
+ S 48.3642 55.3793 52.4554
57
+ S 48.4472 55.3178 52.5337
58
+ S 48.3882 55.2197 52.5253
59
+ S 48.3570 55.1224 52.4385
60
+ S 48.3230 55.1226 52.3801
61
+ S 48.3402 55.1479 52.2782
62
+ S 48.3690 55.1436 52.1926
63
+ S 48.4297 55.2525 52.1561
64
+ S 48.4302 55.3921 52.1165
65
+ S 48.4307 55.4424 52.0997
66
+ S 48.4991 55.4238 52.1457
67
+ S 48.5525 55.3406 52.2544
68
+ S 48.6133 55.3977 52.2251
69
+ S 48.6538 55.4717 52.2703
70
+ S 48.5918 55.4798 52.3294
71
+ S 48.5762 55.4665 52.3894
72
+ S 48.4990 55.5097 52.3897
73
+ S 48.5031 55.6329 52.2667
74
+ S 48.5420 55.6922 52.3133
75
+ S 48.5748 55.6535 52.3666
76
+ S 48.5476 55.6632 52.3414
77
+ S 48.5544 55.6372 52.3718
78
+ S 48.5882 55.6242 52.4174
79
+ S 48.6065 55.5688 52.4215
80
+ S 48.6584 55.5433 52.4138
81
+ S 48.6770 55.4643 52.4448
82
+ S 48.7091 55.4228 52.4408
83
+ S 48.7846 55.4026 52.4208
84
+ S 48.7797 55.4402 52.4521
85
+ S 48.7719 55.5927 52.4699
86
+ S 48.7881 55.6240 52.4515
87
+ S 48.8162 55.6808 52.4859
88
+ S 48.8535 55.7452 52.4832
89
+ S 49.0115 55.9455 52.5300
90
+ S 49.2806 56.3191 52.5015
91
+ S 49.5808 56.6074 52.6200
92
+ S 49.9397 56.7598 52.7166
93
+ S 50.0620 56.7706 52.7698
94
+ S 49.9883 56.7209 52.8053
95
+ S 49.9381 56.6090 52.8655
96
+ S 49.9242 56.4050 52.8847
97
+ S 49.8425 56.3508 52.9462
98
+ S 49.8440 56.2233 53.1146
99
+ S 49.8720 56.0959 53.2753
100
+ S 49.8907 56.1306 53.2593
101
+ S 49.9209 56.0956 53.3241
102
+ S 49.9342 56.1404 53.4416
103
+ S 49.9367 56.1870 53.4586
104
+ S 49.9958 56.2245 53.4689
105
+ S 50.0433 56.2057 53.5163
106
+ S 50.1143 56.2766 53.5214
107
+ S 50.1546 56.2530 53.5731
108
+ S 50.1990 56.2017 53.6433
109
+ S 50.2791 56.3110 53.6390
110
+ S 50.1861 56.4476 53.5892
111
+ S 50.1168 56.5643 53.4348
112
+ S 50.0965 56.7754 53.4348
113
+ S 50.0960 56.9356 53.5297
114
+ S 50.0247 57.0195 53.5922
115
+ S 49.9098 57.0702 53.6136
116
+ S 49.8548 57.0315 53.5981
117
+ S 49.9610 56.9768 53.4848
118
+ S 50.1218 56.9341 53.3719
119
+ S 50.0592 56.9049 53.3638
120
+ S 50.0093 57.0680 53.3214
121
+ S 49.9883 57.3071 53.3533
122
+ S 50.0320 57.4972 53.3305
123
+ S 50.0290 57.5854 53.3200
124
+ S 50.1277 57.6955 53.3462
125
+ S 50.1902 57.6936 53.4556
126
+ S 50.1739 57.6732 53.4771
127
+ S 50.2707 57.7576 53.5738
128
+ S 50.2537 57.7331 53.5187
129
+ S 50.2863 57.7038 53.5236
130
+ S 50.3480 57.7388 53.5447
131
+ S 50.4020 57.7271 53.5391
132
+ S 50.4045 57.7222 53.5474
133
+ S 50.3432 57.7556 53.6039
134
+ S 50.3271 57.7346 53.6020
135
+ S 50.3280 57.6687 53.6311
136
+ S 50.3691 57.6469 53.6683
137
+ S 50.3715 57.6312 53.5651
138
+ S 50.3947 57.7121 53.5435
139
+ S 50.4381 57.8784 53.5457
140
+ S 50.4436 58.0155 53.5391
141
+ S 50.4343 58.1038 53.4669
142
+ S 50.4189 58.1739 53.4701
143
+ S 50.4592 58.2003 53.4717
144
+ S 50.4573 58.2052 53.5113
145
+ S 50.3803 58.2848 53.5475
146
+ S 50.3296 58.4081 53.5828
147
+ S 50.3592 58.5058 53.5317
148
+ S 50.3796 58.4918 53.5650
149
+ S 50.4542 58.4472 53.7120
150
+ S 50.6031 58.4503 53.7712
151
+ S 50.7638 58.5084 53.7172
152
+ S 50.9632 58.4677 53.6520
153
+ S 51.1156 58.3423 53.5691
154
+ S 51.2599 58.1468 53.4341
155
+ S 51.2713 58.0196 53.4279
156
+ S 51.3236 57.7950 53.3938
157
+ S 51.4019 57.6387 53.4204
158
+ S 51.5437 57.4260 53.4081
159
+ S 51.8056 57.2568 53.5159
160
+ S 51.9381 57.2132 53.5759
161
+ S 51.8992 57.0816 53.6336
162
+ S 51.8193 56.9830 53.6497
163
+ S 51.8894 56.9843 53.6605
164
+ S 51.9747 57.0919 53.7232
165
+ S 52.0526 57.1647 53.7279
166
+ S 52.1230 57.1143 53.6918
167
+ S 52.1419 57.0557 53.7079
168
+ S 52.1120 56.9642 53.7429
169
+ S 52.1561 56.9206 53.7420
170
+ S 52.2279 56.9601 53.6999
171
+ S 52.1856 56.9389 53.7664
172
+ S 52.1133 56.9607 53.8297
173
+ S 51.9997 56.9722 53.9198
174
+ S 51.9367 56.9521 54.0741
175
+ S 51.8665 56.9015 54.2481
176
+ S 51.9213 57.0433 54.3807
177
+ S 51.9805 57.1834 54.4827
178
+ S 51.9757 57.1738 54.6204
179
+ S 52.0444 57.1771 54.7482
180
+ S 52.1985 57.1543 54.8075
181
+ S 52.3298 57.1899 54.8842
182
+ S 52.3176 57.2206 54.9078
183
+ S 52.2268 57.1688 54.8629
184
+ S 52.1865 57.1906 54.8436
185
+ S 52.0932 57.1537 54.9105
186
+ S 52.0539 57.0993 54.9373
187
+ S 52.0152 57.0409 54.9299
188
+ S 52.0443 57.0807 54.8676
189
+ S 52.0321 57.1591 54.8253
190
+ S 52.1032 57.2769 54.8846
191
+ S 52.0187 57.2795 54.9684
192
+ S 52.0209 57.3738 55.0017
193
+ S 52.0543 57.4099 55.1025
194
+ S 52.0640 57.5022 55.0841
195
+ S 52.0730 57.5459 55.0808
196
+ S 52.0373 57.5499 55.0551
197
+ S 51.9854 57.5638 55.0802
198
+ S 51.9568 57.5137 55.0771
199
+ S 51.8848 57.4085 54.9862
200
+ S 51.8590 57.2756 55.0826
201
+ S 51.8876 57.1823 55.1253
202
+ S 51.9976 57.1884 55.1018
203
+ S 52.1983 57.1912 55.1799
204
+ S 52.3421 57.2120 55.2903
205
+ S 52.5665 57.2954 55.4569
206
+ S 52.7056 57.5291 55.6084
207
+ S 52.7720 57.6569 55.7832
208
+ S 52.8042 57.6947 55.8005
209
+ S 52.7574 57.7582 55.6367
210
+ S 52.7345 57.8231 55.5398
211
+ S 52.7330 58.0190 55.4392
212
+ S 52.6097 58.1805 55.3568
213
+ S 52.5641 58.4563 55.2265
214
+ S 52.5458 58.5962 55.2273
215
+ S 52.5613 58.6866 55.2687
216
+ S 52.4887 58.7085 55.2593
217
+ S 52.3353 58.7224 55.2952
218
+ S 52.2213 58.7250 55.3482
219
+ S 52.1386 58.7625 55.3065
220
+ S 52.0867 58.8360 55.2594
221
+ S 51.9677 58.9617 55.2141
222
+ S 51.8426 58.9783 55.1945
223
+ S 51.8035 59.0415 55.1158
224
+ S 51.7487 58.9954 55.0413
1clu_ligand_GppNHP_199_dock1/MCpath45.xyz ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 129
2
+ 129
3
+ S 48.2385 55.6380 52.4449
4
+ S 48.2393 55.6816 52.5016
5
+ S 48.2185 55.6764 52.5016
6
+ S 48.2066 55.7057 52.5303
7
+ S 48.2435 55.7370 52.5421
8
+ S 48.2806 55.7343 52.5719
9
+ S 48.3013 55.6911 52.6247
10
+ S 48.3703 55.6363 52.6289
11
+ S 48.3856 55.5768 52.6766
12
+ S 48.4163 55.5421 52.6276
13
+ S 48.4017 55.6646 52.5201
14
+ S 48.3801 55.7378 52.4808
15
+ S 48.2527 55.7608 52.4836
16
+ S 48.1597 55.8340 52.4397
17
+ S 48.1055 55.8574 52.4003
18
+ S 48.0343 55.8883 52.4112
19
+ S 48.0370 55.9433 52.3731
20
+ S 48.0504 55.9893 52.3752
21
+ S 48.1070 56.0505 52.4341
22
+ S 48.2471 56.1560 52.4618
23
+ S 48.3986 56.2380 52.3985
24
+ S 48.4623 56.2860 52.4145
25
+ S 48.4663 56.3684 52.4557
26
+ S 48.4893 56.4595 52.4976
27
+ S 48.5091 56.4251 52.4728
28
+ S 48.4513 56.3879 52.4645
29
+ S 48.4105 56.4279 52.4277
30
+ S 48.5157 56.3942 52.5138
31
+ S 48.5552 56.4427 52.5206
32
+ S 48.4979 56.5456 52.4786
33
+ S 48.4588 56.5204 52.5230
34
+ S 48.3539 56.5219 52.4641
35
+ S 48.3522 56.6027 52.4581
36
+ S 48.4172 56.5971 52.5430
37
+ S 48.4119 56.5560 52.6331
38
+ S 48.4206 56.5796 52.7328
39
+ S 48.5049 56.5726 52.7530
40
+ S 48.6512 56.5708 52.8399
41
+ S 48.7931 56.5249 52.9809
42
+ S 48.8132 56.4602 53.1024
43
+ S 48.8225 56.4010 53.1896
44
+ S 48.7864 56.4160 53.3695
45
+ S 48.8347 56.3277 53.5269
46
+ S 48.7769 56.2953 53.5948
47
+ S 48.8004 56.3298 53.6905
48
+ S 48.8341 56.3805 53.7109
49
+ S 48.8899 56.3740 53.7291
50
+ S 48.9771 56.3255 53.7181
51
+ S 49.0584 56.3059 53.5693
52
+ S 49.1546 56.2660 53.4710
53
+ S 49.2254 56.2776 53.3712
54
+ S 49.3458 56.2238 53.4076
55
+ S 49.4454 56.3382 53.4291
56
+ S 49.5221 56.3491 53.5273
57
+ S 49.5873 56.3087 53.5161
58
+ S 49.6519 56.3073 53.3987
59
+ S 49.6929 56.3253 53.3058
60
+ S 49.7710 56.3368 53.3307
61
+ S 49.8173 56.3919 53.2952
62
+ S 49.7502 56.3355 53.3505
63
+ S 49.6511 56.3347 53.3405
64
+ S 49.5821 56.2988 53.3815
65
+ S 49.5648 56.2159 53.4120
66
+ S 49.5614 56.2718 53.4393
67
+ S 49.5653 56.4301 53.5047
68
+ S 49.6690 56.4521 53.5750
69
+ S 49.7513 56.5289 53.6863
70
+ S 49.8473 56.5099 53.7672
71
+ S 49.9451 56.4030 53.7338
72
+ S 50.0151 56.3107 53.5914
73
+ S 50.1015 56.1626 53.4351
74
+ S 50.1554 56.0945 53.3106
75
+ S 50.1975 56.1041 53.1869
76
+ S 50.2509 56.0968 53.1452
77
+ S 50.2363 56.0907 53.2801
78
+ S 50.3362 56.0936 53.3195
79
+ S 50.4505 55.9759 53.3477
80
+ S 50.5071 55.9127 53.2853
81
+ S 50.5212 55.8159 53.2568
82
+ S 50.5424 55.8670 53.2527
83
+ S 50.5329 55.9988 53.2420
84
+ S 50.4595 56.0623 53.1647
85
+ S 50.3846 56.1339 53.1917
86
+ S 50.4137 56.2853 53.2485
87
+ S 50.5119 56.4236 53.2292
88
+ S 50.5939 56.4991 53.2927
89
+ S 50.6858 56.5611 53.2929
90
+ S 50.6933 56.5617 53.2570
91
+ S 50.7741 56.4805 53.2469
92
+ S 50.7745 56.4040 53.3092
93
+ S 50.7482 56.4257 53.3951
94
+ S 50.7423 56.5009 53.3149
95
+ S 50.7594 56.5488 53.3655
96
+ S 50.7220 56.5703 53.3746
97
+ S 50.6878 56.5035 53.4143
98
+ S 50.7288 56.4546 53.4900
99
+ S 50.8134 56.4352 53.4663
100
+ S 50.8918 56.3550 53.5005
101
+ S 50.9419 56.3372 53.3589
102
+ S 50.9629 56.2495 53.2087
103
+ S 51.0125 56.1551 53.1664
104
+ S 51.0925 56.1143 53.1913
105
+ S 51.1856 56.0025 53.3593
106
+ S 51.2856 55.9359 53.4722
107
+ S 51.3644 55.9242 53.4620
108
+ S 51.4696 55.9643 53.4041
109
+ S 51.5218 56.0190 53.3283
110
+ S 51.5051 56.0382 53.2784
111
+ S 51.4778 56.0943 53.2774
112
+ S 51.5391 56.1146 53.3979
113
+ S 51.6428 56.2843 53.3619
114
+ S 51.7337 56.4580 53.3605
115
+ S 51.7246 56.5906 53.4197
116
+ S 51.6737 56.6408 53.4828
117
+ S 51.7138 56.6465 53.5272
118
+ S 51.7854 56.7441 53.4756
119
+ S 51.7794 56.7986 53.5284
120
+ S 51.7405 56.7985 53.6192
121
+ S 51.6935 56.9240 53.8185
122
+ S 51.6781 57.0163 54.0182
123
+ S 51.6801 57.0396 54.1572
124
+ S 51.7035 57.0789 54.2702
125
+ S 51.6600 57.1621 54.3542
126
+ S 51.5916 57.2392 54.3910
127
+ S 51.4721 57.3389 54.4828
128
+ S 51.3100 57.4718 54.5542
129
+ S 51.1795 57.5158 54.6142
130
+ S 51.1687 57.5725 54.7539
131
+ S 51.1780 57.7044 54.8582
1clu_ligand_GppNHP_199_dock1/MCpath46.xyz ADDED
@@ -0,0 +1,148 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 146
2
+ 146
3
+ S 47.9604 55.9210 52.4403
4
+ S 48.0135 55.8721 52.4878
5
+ S 48.0307 55.8852 52.5645
6
+ S 47.9875 55.8499 52.6208
7
+ S 47.9259 55.8190 52.6096
8
+ S 47.9312 55.8021 52.5544
9
+ S 48.0867 55.8559 52.4990
10
+ S 48.2028 55.9126 52.4902
11
+ S 48.2340 56.0193 52.5313
12
+ S 48.2820 56.0896 52.5545
13
+ S 48.2405 56.1267 52.5810
14
+ S 48.2252 56.2076 52.6161
15
+ S 48.2211 56.2020 52.7310
16
+ S 48.1813 56.1833 52.7985
17
+ S 48.1122 56.2196 52.7448
18
+ S 48.1403 56.2747 52.7083
19
+ S 48.2278 56.2475 52.6643
20
+ S 48.2817 56.2413 52.6044
21
+ S 48.2794 56.2801 52.6004
22
+ S 48.3412 56.3654 52.5572
23
+ S 48.4133 56.3886 52.5379
24
+ S 48.4736 56.3055 52.4907
25
+ S 48.5385 56.2939 52.4684
26
+ S 48.5163 56.2610 52.4546
27
+ S 48.4675 56.2170 52.4895
28
+ S 48.4606 56.2868 52.5476
29
+ S 48.5553 56.3228 52.5985
30
+ S 48.5821 56.3046 52.5974
31
+ S 48.5352 56.2830 52.6174
32
+ S 48.4200 56.2256 52.6525
33
+ S 48.3668 56.2106 52.6313
34
+ S 48.3147 56.2163 52.6318
35
+ S 48.3463 56.2956 52.6373
36
+ S 48.4080 56.3965 52.6272
37
+ S 48.4165 56.4327 52.6022
38
+ S 48.3884 56.4281 52.5325
39
+ S 48.4558 56.5089 52.5400
40
+ S 48.4822 56.5244 52.5747
41
+ S 48.5239 56.5555 52.5873
42
+ S 48.5061 56.6822 52.6384
43
+ S 48.5302 56.6993 52.6264
44
+ S 48.5348 56.5222 52.6318
45
+ S 48.5819 56.3978 52.5820
46
+ S 48.6033 56.3669 52.5471
47
+ S 48.6893 56.3037 52.5747
48
+ S 48.8170 56.3145 52.5408
49
+ S 48.8139 56.2407 52.5541
50
+ S 48.7167 56.2645 52.5362
51
+ S 48.6092 56.3095 52.5564
52
+ S 48.6337 56.4590 52.5848
53
+ S 48.5861 56.4573 52.6440
54
+ S 48.5696 56.3411 52.5805
55
+ S 48.5110 56.4056 52.4894
56
+ S 48.4520 56.5075 52.4780
57
+ S 48.4552 56.6657 52.4422
58
+ S 48.5660 56.6846 52.4116
59
+ S 48.5855 56.6149 52.4188
60
+ S 48.5690 56.4890 52.2884
61
+ S 48.6097 56.4795 52.3157
62
+ S 48.6735 56.5647 52.2784
63
+ S 48.7278 56.5525 52.2521
64
+ S 48.8187 56.6267 52.2457
65
+ S 48.9091 56.6074 52.2310
66
+ S 49.1367 56.5039 52.1591
67
+ S 49.3233 56.4114 52.2452
68
+ S 49.5346 56.3831 52.3265
69
+ S 49.7432 56.3017 52.5034
70
+ S 49.8861 56.2087 52.6160
71
+ S 49.9642 56.1201 52.6829
72
+ S 50.0338 56.0846 52.7033
73
+ S 49.9867 56.1614 52.6831
74
+ S 49.9211 56.1444 52.7042
75
+ S 49.9071 56.0877 52.5874
76
+ S 49.8175 56.0703 52.4866
77
+ S 49.8215 56.1526 52.3996
78
+ S 49.8110 56.3046 52.3392
79
+ S 49.9887 56.3122 52.4030
80
+ S 50.1100 56.2345 52.5394
81
+ S 50.1527 56.2649 52.7011
82
+ S 50.2444 56.2910 52.8409
83
+ S 50.3694 56.3010 52.8178
84
+ S 50.4456 56.2735 52.8110
85
+ S 50.5270 56.2209 52.7644
86
+ S 50.6312 56.2089 52.7451
87
+ S 50.7439 56.2223 52.7103
88
+ S 50.7850 56.2331 52.7019
89
+ S 50.7971 56.2247 52.6492
90
+ S 50.8032 56.2361 52.5162
91
+ S 50.6798 56.2417 52.5138
92
+ S 50.6573 56.2318 52.5844
93
+ S 50.7183 56.1151 52.6456
94
+ S 50.7355 56.0948 52.7216
95
+ S 50.7190 56.0661 52.7136
96
+ S 50.6376 56.0704 52.7548
97
+ S 50.6156 56.1540 52.7683
98
+ S 50.6186 56.2676 52.7442
99
+ S 50.6315 56.3531 52.6628
100
+ S 50.6182 56.3784 52.5662
101
+ S 50.5931 56.3403 52.4899
102
+ S 50.6201 56.4275 52.4206
103
+ S 50.6458 56.5689 52.4163
104
+ S 50.6138 56.7083 52.3788
105
+ S 50.6116 56.7159 52.3874
106
+ S 50.6479 56.6480 52.3458
107
+ S 50.7051 56.5408 52.3170
108
+ S 50.7193 56.4615 52.3070
109
+ S 50.7703 56.4557 52.3455
110
+ S 50.8351 56.4651 52.4160
111
+ S 50.8170 56.4305 52.4928
112
+ S 50.7490 56.5035 52.5202
113
+ S 50.7303 56.5800 52.6135
114
+ S 50.7503 56.6128 52.7017
115
+ S 50.6487 56.5924 52.8130
116
+ S 50.6406 56.6162 52.7925
117
+ S 50.6371 56.6583 52.6617
118
+ S 50.8176 56.6907 52.5671
119
+ S 51.0233 56.6174 52.5318
120
+ S 51.1881 56.5617 52.5529
121
+ S 51.3971 56.4149 52.6511
122
+ S 51.5230 56.3059 52.6898
123
+ S 51.6840 56.1705 52.6810
124
+ S 51.7215 56.0598 52.6505
125
+ S 51.7730 55.9384 52.6514
126
+ S 51.8080 55.8172 52.7123
127
+ S 51.7048 55.8031 52.7503
128
+ S 51.6424 55.8493 52.7814
129
+ S 51.6435 55.9773 52.7164
130
+ S 51.6771 56.0386 52.6974
131
+ S 51.7526 56.0104 52.7096
132
+ S 51.7721 56.0497 52.7195
133
+ S 51.7842 56.0684 52.7230
134
+ S 51.7464 56.0230 52.8407
135
+ S 51.7023 56.1460 53.0396
136
+ S 51.5896 56.2590 53.3646
137
+ S 51.4640 56.2992 53.6400
138
+ S 51.4003 56.3545 53.9762
139
+ S 51.2852 56.4828 54.2689
140
+ S 51.2156 56.5486 54.3948
141
+ S 51.1450 56.4836 54.4791
142
+ S 50.9256 56.4280 54.5266
143
+ S 50.6880 56.3946 54.4697
144
+ S 50.4865 56.2362 54.5991
145
+ S 50.2018 56.1907 54.7445
146
+ S 49.9632 56.1892 54.7906
147
+ S 49.8636 56.2283 54.7591
148
+ S 49.7855 56.2353 54.8466
1clu_ligand_GppNHP_199_dock1/MCpath47.xyz ADDED
@@ -0,0 +1,74 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 72
2
+ 72
3
+ S 48.0542 55.9498 52.4106
4
+ S 48.0646 55.8809 52.4143
5
+ S 48.1045 55.7982 52.3819
6
+ S 48.1154 55.7956 52.3679
7
+ S 48.1782 55.8122 52.3802
8
+ S 48.2492 55.8480 52.3999
9
+ S 48.2047 55.8930 52.3964
10
+ S 48.1939 55.9645 52.4758
11
+ S 48.1906 56.0669 52.5036
12
+ S 48.2124 56.1857 52.4964
13
+ S 48.2713 56.4060 52.5078
14
+ S 48.2594 56.3951 52.5996
15
+ S 48.2650 56.2697 52.5786
16
+ S 48.2933 56.0850 52.5892
17
+ S 48.3714 56.0058 52.4928
18
+ S 48.3912 55.9577 52.4389
19
+ S 48.4236 55.8972 52.3980
20
+ S 48.5246 55.9487 52.2895
21
+ S 48.5791 55.9766 52.2331
22
+ S 48.6460 55.9789 52.2349
23
+ S 48.6771 56.0938 52.3090
24
+ S 48.7336 56.2390 52.3731
25
+ S 48.7111 56.3282 52.4752
26
+ S 48.6919 56.3760 52.5938
27
+ S 48.6516 56.4537 52.5950
28
+ S 48.5246 56.4906 52.5073
29
+ S 48.3866 56.5752 52.4250
30
+ S 48.3184 56.6632 52.4243
31
+ S 48.3530 56.5941 52.4462
32
+ S 48.4041 56.5636 52.4178
33
+ S 48.3677 56.5137 52.4618
34
+ S 48.3368 56.5265 52.5112
35
+ S 48.3450 56.5264 52.5047
36
+ S 48.3891 56.4534 52.5488
37
+ S 48.4651 56.3800 52.5808
38
+ S 48.4794 56.3365 52.6014
39
+ S 48.4339 56.3333 52.5515
40
+ S 48.4251 56.3040 52.5141
41
+ S 48.4187 56.3132 52.4892
42
+ S 48.4463 56.2931 52.4649
43
+ S 48.4839 56.3605 52.4397
44
+ S 48.5220 56.3440 52.4407
45
+ S 48.5537 56.3135 52.3448
46
+ S 48.5450 56.3139 52.3397
47
+ S 48.5527 56.2971 52.3104
48
+ S 48.5397 56.2815 52.2682
49
+ S 48.5568 56.3493 52.3256
50
+ S 48.5870 56.4143 52.3730
51
+ S 48.5621 56.4184 52.4576
52
+ S 48.5485 56.4477 52.4642
53
+ S 48.5656 56.4043 52.5135
54
+ S 48.5142 56.4797 52.5493
55
+ S 48.4526 56.5380 52.6414
56
+ S 48.4354 56.6094 52.6745
57
+ S 48.5309 56.6493 52.6999
58
+ S 48.5902 56.6336 52.7076
59
+ S 48.5967 56.6254 52.6898
60
+ S 48.6302 56.6298 52.7570
61
+ S 48.7063 56.6828 52.7505
62
+ S 48.7571 56.7202 52.7152
63
+ S 48.7754 56.7773 52.6222
64
+ S 48.7911 57.0130 52.6283
65
+ S 48.7073 57.2158 52.6893
66
+ S 48.6047 57.4874 52.7382
67
+ S 48.5967 57.8489 52.8432
68
+ S 48.4866 57.9596 52.9128
69
+ S 48.3960 57.8604 52.9695
70
+ S 48.3868 57.6636 53.0863
71
+ S 48.3541 57.5714 53.2563
72
+ S 48.2566 57.6156 53.5234
73
+ S 48.2697 57.7859 53.8080
74
+ S 48.2708 57.8923 53.9415
1clu_ligand_GppNHP_199_dock1/MCpath48.xyz ADDED
@@ -0,0 +1,114 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 112
2
+ 112
3
+ S 48.0043 55.7868 52.5047
4
+ S 47.9370 55.8545 52.5653
5
+ S 47.9288 55.9030 52.5312
6
+ S 47.9222 55.8974 52.4502
7
+ S 47.9582 55.8806 52.3714
8
+ S 47.9949 55.9204 52.4124
9
+ S 48.0447 55.9852 52.4939
10
+ S 48.0346 56.0550 52.5709
11
+ S 48.0511 56.2040 52.5883
12
+ S 48.0882 56.2398 52.5867
13
+ S 48.1614 56.1502 52.5524
14
+ S 48.1751 56.1109 52.5637
15
+ S 48.1444 56.0958 52.5730
16
+ S 48.1008 56.1732 52.5985
17
+ S 48.0700 56.2180 52.5831
18
+ S 48.1545 56.2121 52.5805
19
+ S 48.2647 56.2947 52.5151
20
+ S 48.3255 56.2827 52.5374
21
+ S 48.3752 56.2390 52.4418
22
+ S 48.3107 56.2117 52.4408
23
+ S 48.2374 56.2469 52.4445
24
+ S 48.2683 56.3930 52.4611
25
+ S 48.3373 56.4707 52.4330
26
+ S 48.4216 56.4916 52.3358
27
+ S 48.4155 56.5224 52.2701
28
+ S 48.3932 56.5375 52.2589
29
+ S 48.4627 56.5224 52.2563
30
+ S 48.4784 56.4104 52.3189
31
+ S 48.4971 56.3672 52.3455
32
+ S 48.5625 56.3326 52.3870
33
+ S 48.6619 56.3751 52.4323
34
+ S 48.7531 56.3967 52.4199
35
+ S 48.7944 56.3492 52.4234
36
+ S 48.7532 56.3678 52.3923
37
+ S 48.7423 56.3938 52.3398
38
+ S 48.7048 56.4195 52.3668
39
+ S 48.6230 56.4622 52.3575
40
+ S 48.5824 56.4676 52.4031
41
+ S 48.6847 56.5432 52.5196
42
+ S 48.7300 56.5296 52.5285
43
+ S 48.7628 56.5310 52.5137
44
+ S 48.7754 56.5574 52.5573
45
+ S 48.8046 56.5760 52.6169
46
+ S 48.9285 56.5686 52.6561
47
+ S 49.0931 56.4884 52.6007
48
+ S 49.2220 56.4040 52.6346
49
+ S 49.2912 56.4030 52.6390
50
+ S 49.4643 56.4334 52.6857
51
+ S 49.5392 56.6043 52.7695
52
+ S 49.6788 56.6109 52.9836
53
+ S 49.8561 56.5476 53.2480
54
+ S 49.8574 56.5871 53.3688
55
+ S 49.7997 56.5278 53.3950
56
+ S 49.7619 56.4736 53.4830
57
+ S 49.8234 56.4858 53.6489
58
+ S 49.8677 56.5325 53.7682
59
+ S 49.8748 56.5377 53.7817
60
+ S 49.8732 56.4388 53.7631
61
+ S 49.9591 56.3822 53.7516
62
+ S 50.0564 56.3405 53.7411
63
+ S 50.1041 56.3018 53.7295
64
+ S 50.2134 56.3720 53.6919
65
+ S 50.2942 56.4236 53.6968
66
+ S 50.3415 56.4804 53.6880
67
+ S 50.3936 56.4760 53.7335
68
+ S 50.4333 56.5362 53.6625
69
+ S 50.4168 56.5039 53.6966
70
+ S 50.3056 56.4027 53.6547
71
+ S 50.1260 56.3875 53.5397
72
+ S 50.1291 56.3189 53.4189
73
+ S 50.1176 56.2632 53.3869
74
+ S 50.1359 56.2223 53.3909
75
+ S 50.1475 56.2199 53.3161
76
+ S 50.1119 56.1303 53.2592
77
+ S 50.1510 56.0760 53.2274
78
+ S 50.2705 56.1074 53.3379
79
+ S 50.3716 56.1638 53.4017
80
+ S 50.5226 56.3220 53.3627
81
+ S 50.6814 56.4632 53.3640
82
+ S 50.7471 56.5743 53.5577
83
+ S 50.7498 56.6388 53.6338
84
+ S 50.7786 56.6860 53.6946
85
+ S 50.7822 56.6487 53.7078
86
+ S 50.8256 56.6375 53.6462
87
+ S 50.8869 56.5280 53.5704
88
+ S 50.9483 56.4317 53.5599
89
+ S 50.9649 56.3980 53.5484
90
+ S 51.0155 56.4251 53.5189
91
+ S 51.1274 56.4030 53.4717
92
+ S 51.2502 56.3223 53.5564
93
+ S 51.2443 56.3484 53.6231
94
+ S 51.3412 56.4470 53.5666
95
+ S 51.4643 56.5297 53.5527
96
+ S 51.5586 56.6026 53.6617
97
+ S 51.5777 56.6414 53.6828
98
+ S 51.7011 56.6522 53.7069
99
+ S 51.7560 56.7495 53.7088
100
+ S 51.7602 56.9013 53.6881
101
+ S 51.7014 57.1556 53.7091
102
+ S 51.6628 57.3859 53.7393
103
+ S 51.5583 57.5346 53.7535
104
+ S 51.5488 57.7376 53.8057
105
+ S 51.4887 57.8222 53.8958
106
+ S 51.3538 57.7127 53.9718
107
+ S 51.3444 57.5680 54.0521
108
+ S 51.3359 57.4691 54.1155
109
+ S 51.3691 57.4554 54.2014
110
+ S 51.3810 57.5315 54.3737
111
+ S 51.4000 57.5734 54.4753
112
+ S 51.4219 57.5899 54.6144
113
+ S 51.5114 57.6543 54.7681
114
+ S 51.6077 57.6776 54.8291
1clu_ligand_GppNHP_199_dock1/MCpath49.xyz ADDED
@@ -0,0 +1,178 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 176
2
+ 176
3
+ S 48.1903 55.7744 52.3157
4
+ S 48.1302 55.8410 52.3139
5
+ S 48.0880 55.9429 52.3521
6
+ S 48.1144 55.9850 52.3253
7
+ S 48.1388 56.0170 52.3578
8
+ S 48.1730 56.0113 52.4133
9
+ S 48.1396 55.9221 52.4379
10
+ S 48.1444 55.8827 52.3575
11
+ S 48.2467 55.8186 52.2911
12
+ S 48.2382 55.7990 52.2727
13
+ S 48.2599 55.8957 52.3502
14
+ S 48.3527 55.9192 52.3648
15
+ S 48.4123 55.9309 52.4239
16
+ S 48.4498 55.9319 52.5197
17
+ S 48.4497 55.8992 52.5801
18
+ S 48.4963 55.8705 52.6298
19
+ S 48.5276 55.9327 52.6412
20
+ S 48.4794 55.9436 52.6252
21
+ S 48.3945 56.0044 52.6663
22
+ S 48.2947 56.0420 52.6686
23
+ S 48.3345 56.1096 52.5946
24
+ S 48.3922 56.1574 52.4620
25
+ S 48.4284 56.1523 52.2966
26
+ S 48.4827 56.1931 52.3127
27
+ S 48.5575 56.2370 52.3093
28
+ S 48.5082 56.1602 52.3593
29
+ S 48.5426 56.0678 52.4298
30
+ S 48.6234 56.1585 52.4678
31
+ S 48.7365 56.1751 52.5061
32
+ S 48.7539 56.2162 52.5674
33
+ S 48.8940 56.1739 52.6583
34
+ S 49.0432 56.1426 52.6900
35
+ S 49.1170 56.1643 52.6775
36
+ S 49.1253 56.1274 52.6465
37
+ S 49.2664 56.0934 52.6037
38
+ S 49.3412 56.1574 52.6517
39
+ S 49.4891 56.2892 52.6533
40
+ S 49.6734 56.3352 52.5875
41
+ S 49.7209 56.4151 52.6138
42
+ S 49.7345 56.3410 52.7975
43
+ S 49.7709 56.3956 52.7866
44
+ S 49.8026 56.4459 52.7814
45
+ S 49.7867 56.4280 52.7580
46
+ S 49.7518 56.4622 52.6955
47
+ S 49.7188 56.3753 52.6315
48
+ S 49.6307 56.3512 52.6210
49
+ S 49.5794 56.3632 52.5911
50
+ S 49.5698 56.4121 52.6245
51
+ S 49.6053 56.3558 52.6984
52
+ S 49.6957 56.3800 52.7811
53
+ S 49.6888 56.3913 52.7894
54
+ S 49.6299 56.3575 52.7258
55
+ S 49.4924 56.4072 52.7409
56
+ S 49.4228 56.4627 52.7103
57
+ S 49.3631 56.6379 52.6175
58
+ S 49.3915 56.6367 52.5431
59
+ S 49.4536 56.5683 52.4623
60
+ S 49.5453 56.4818 52.4023
61
+ S 49.5641 56.4496 52.4714
62
+ S 49.5231 56.4849 52.4870
63
+ S 49.5600 56.4039 52.4370
64
+ S 49.6161 56.3418 52.3821
65
+ S 49.5805 56.3628 52.4533
66
+ S 49.6665 56.2431 52.4898
67
+ S 49.6188 56.1983 52.4954
68
+ S 49.6436 56.2099 52.5120
69
+ S 49.6110 56.1678 52.5223
70
+ S 49.5122 56.1469 52.5620
71
+ S 49.4109 56.1534 52.6316
72
+ S 49.4143 56.2582 52.6933
73
+ S 49.4141 56.3008 52.6586
74
+ S 49.4358 56.3086 52.6342
75
+ S 49.4874 56.4650 52.6121
76
+ S 49.5730 56.5749 52.6608
77
+ S 49.6809 56.6108 52.7361
78
+ S 49.7702 56.6127 52.7285
79
+ S 49.8658 56.5505 52.7608
80
+ S 50.0542 56.3704 52.7791
81
+ S 50.2701 56.2787 52.7685
82
+ S 50.4730 56.2816 52.7274
83
+ S 50.6972 56.3263 52.6251
84
+ S 50.8953 56.3366 52.5163
85
+ S 50.9324 56.1898 52.5015
86
+ S 50.9734 56.0786 52.5216
87
+ S 50.9561 56.0053 52.5307
88
+ S 50.9823 55.9907 52.5682
89
+ S 51.0808 55.9444 52.5347
90
+ S 51.1879 55.9047 52.5004
91
+ S 51.1243 55.9547 52.6149
92
+ S 51.0412 56.0703 52.6931
93
+ S 50.9453 56.1430 52.7305
94
+ S 50.9543 56.1480 52.7540
95
+ S 50.9504 56.2044 52.7304
96
+ S 50.9587 56.2385 52.6912
97
+ S 50.9953 56.2608 52.6269
98
+ S 50.9603 56.3522 52.5872
99
+ S 50.9738 56.4178 52.5836
100
+ S 50.9408 56.4826 52.5754
101
+ S 50.8972 56.4393 52.5645
102
+ S 51.0388 56.4370 52.5569
103
+ S 51.1517 56.4024 52.4976
104
+ S 51.1968 56.3963 52.4695
105
+ S 51.1198 56.4518 52.5031
106
+ S 51.1407 56.5795 52.5269
107
+ S 51.1968 56.6852 52.4581
108
+ S 51.2487 56.6952 52.4211
109
+ S 51.3415 56.6912 52.3972
110
+ S 51.4456 56.7019 52.3675
111
+ S 51.4912 56.6827 52.3545
112
+ S 51.5722 56.6424 52.4363
113
+ S 51.6106 56.6064 52.4971
114
+ S 51.6522 56.6067 52.4948
115
+ S 51.7371 56.6425 52.5346
116
+ S 51.7708 56.6641 52.5145
117
+ S 51.7348 56.6300 52.5877
118
+ S 51.7423 56.6166 52.6401
119
+ S 51.7664 56.5654 52.6613
120
+ S 51.8332 56.4933 52.6127
121
+ S 51.9545 56.3868 52.6513
122
+ S 52.0126 56.2741 52.6582
123
+ S 51.9743 56.1477 52.5247
124
+ S 51.9645 56.1152 52.4182
125
+ S 51.9588 56.1409 52.4173
126
+ S 51.8592 56.1284 52.4408
127
+ S 51.7721 56.2040 52.4462
128
+ S 51.6837 56.3066 52.4173
129
+ S 51.6117 56.3618 52.3827
130
+ S 51.4486 56.4072 52.4688
131
+ S 51.3378 56.4449 52.3387
132
+ S 51.3980 56.5060 52.3212
133
+ S 51.4484 56.5813 52.3221
134
+ S 51.4764 56.6679 52.4253
135
+ S 51.5215 56.7999 52.4632
136
+ S 51.5810 57.0991 52.5225
137
+ S 51.5754 57.3931 52.6367
138
+ S 51.5473 57.6731 52.7133
139
+ S 51.5290 57.8361 52.7419
140
+ S 51.4246 57.8968 52.7475
141
+ S 51.2335 57.8971 52.7774
142
+ S 51.0465 57.9047 52.7424
143
+ S 50.9739 57.9192 52.6424
144
+ S 50.8730 57.8975 52.5404
145
+ S 50.8694 57.8330 52.4117
146
+ S 50.8211 57.7548 52.3443
147
+ S 50.7824 57.7481 52.3149
148
+ S 50.6729 57.7481 52.3588
149
+ S 50.5271 57.8110 52.4431
150
+ S 50.3364 57.9540 52.4896
151
+ S 50.1456 57.8325 52.4847
152
+ S 50.0975 57.7561 52.4242
153
+ S 50.0512 57.8212 52.3458
154
+ S 49.9821 57.8894 52.3182
155
+ S 49.8417 58.0011 52.3345
156
+ S 49.6957 58.0408 52.3770
157
+ S 49.5106 58.0605 52.3968
158
+ S 49.3372 58.0585 52.5161
159
+ S 49.1718 58.0711 52.6287
160
+ S 49.0596 58.0196 52.6452
161
+ S 48.9877 57.8549 52.5940
162
+ S 48.8830 57.8746 52.5330
163
+ S 48.7775 57.9567 52.6173
164
+ S 48.7160 57.8722 52.7449
165
+ S 48.6098 57.9195 52.7769
166
+ S 48.4775 57.9487 52.7907
167
+ S 48.4138 57.8654 52.7870
168
+ S 48.4373 57.8190 52.9021
169
+ S 48.4666 57.8346 53.0035
170
+ S 48.4299 57.8848 53.1240
171
+ S 48.5093 57.9426 53.2353
172
+ S 48.5521 57.9131 53.4015
173
+ S 48.5274 57.9250 53.5522
174
+ S 48.5482 57.9353 53.5912
175
+ S 48.5597 57.9554 53.5574
176
+ S 48.5502 58.0136 53.6812
177
+ S 48.5609 58.1559 53.7992
178
+ S 48.4746 58.3062 53.8575
1clu_ligand_GppNHP_199_dock1/MCpath5.xyz ADDED
@@ -0,0 +1,77 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 75
2
+ 75
3
+ S 47.9495 55.7449 52.5350
4
+ S 47.9853 55.6837 52.5039
5
+ S 48.0415 55.6507 52.4890
6
+ S 48.1099 55.6247 52.4752
7
+ S 48.1099 55.5998 52.4991
8
+ S 48.1353 55.6104 52.5860
9
+ S 48.1362 55.5970 52.5575
10
+ S 48.1888 55.6292 52.5597
11
+ S 48.1469 55.6892 52.4993
12
+ S 48.0750 55.6924 52.4148
13
+ S 48.0518 55.6924 52.4623
14
+ S 48.1003 55.6461 52.4580
15
+ S 48.2510 55.6654 52.4955
16
+ S 48.3535 55.7243 52.4632
17
+ S 48.3733 55.7338 52.4745
18
+ S 48.3918 55.7426 52.5178
19
+ S 48.4416 55.7270 52.4954
20
+ S 48.3871 55.7419 52.4334
21
+ S 48.3952 55.7516 52.3690
22
+ S 48.3288 55.8238 52.3060
23
+ S 48.1796 55.9652 52.3329
24
+ S 48.0854 56.0922 52.4239
25
+ S 48.0720 56.2050 52.4937
26
+ S 48.1021 56.2110 52.5034
27
+ S 48.1184 56.1682 52.5852
28
+ S 48.1524 56.2085 52.6716
29
+ S 48.2166 56.2552 52.6876
30
+ S 48.3503 56.2574 52.7119
31
+ S 48.3977 56.3431 52.7000
32
+ S 48.3493 56.4551 52.6130
33
+ S 48.3139 56.5166 52.5654
34
+ S 48.2540 56.5137 52.5181
35
+ S 48.2011 56.4768 52.4454
36
+ S 48.1669 56.4772 52.4522
37
+ S 48.2442 56.4228 52.5380
38
+ S 48.3617 56.3872 52.6377
39
+ S 48.4486 56.3487 52.5803
40
+ S 48.4165 56.2853 52.5553
41
+ S 48.3832 56.2571 52.5964
42
+ S 48.4393 56.2002 52.5187
43
+ S 48.4671 56.1790 52.4191
44
+ S 48.4571 56.2042 52.3557
45
+ S 48.5420 56.2174 52.3972
46
+ S 48.6271 56.1565 52.4902
47
+ S 48.7016 56.2011 52.5970
48
+ S 48.6900 56.2191 52.6363
49
+ S 48.6897 56.1677 52.7197
50
+ S 48.6428 56.2342 52.6923
51
+ S 48.5797 56.3733 52.6502
52
+ S 48.4927 56.3781 52.7247
53
+ S 48.4683 56.4735 52.7562
54
+ S 48.4637 56.5516 52.6965
55
+ S 48.5552 56.5975 52.6725
56
+ S 48.5874 56.6705 52.6322
57
+ S 48.5964 56.8035 52.5619
58
+ S 48.4931 56.8914 52.5889
59
+ S 48.4511 56.8948 52.6220
60
+ S 48.4093 56.9768 52.5681
61
+ S 48.3914 57.0386 52.6775
62
+ S 48.3280 57.1179 52.6596
63
+ S 48.2347 57.2634 52.7549
64
+ S 48.2002 57.3811 52.8889
65
+ S 48.1942 57.3951 53.0377
66
+ S 48.1255 57.3939 53.0881
67
+ S 47.9502 57.4295 53.2019
68
+ S 47.8099 57.4495 53.3953
69
+ S 47.6921 57.4050 53.4871
70
+ S 47.5287 57.3934 53.5900
71
+ S 47.3842 57.3865 53.5747
72
+ S 47.2779 57.3673 53.5355
73
+ S 47.2174 57.3383 53.5195
74
+ S 47.1567 57.2635 53.5598
75
+ S 47.1212 57.2309 53.6072
76
+ S 46.9779 57.2454 53.7240
77
+ S 46.8304 57.3013 53.8338
1clu_ligand_GppNHP_199_dock1/MCpath50.xyz ADDED
@@ -0,0 +1,150 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 148
2
+ 148
3
+ S 47.7644 55.8417 52.3621
4
+ S 47.7244 55.8414 52.4063
5
+ S 47.6841 55.8432 52.4406
6
+ S 47.6963 55.9090 52.3967
7
+ S 47.7055 56.0154 52.3803
8
+ S 47.7296 56.0369 52.4416
9
+ S 47.7716 56.0396 52.5057
10
+ S 47.7860 56.0768 52.5957
11
+ S 47.8890 56.0915 52.5721
12
+ S 47.9497 56.1142 52.5605
13
+ S 48.0699 56.1217 52.5776
14
+ S 48.1465 56.2325 52.5932
15
+ S 48.2120 56.3119 52.6110
16
+ S 48.1760 56.4027 52.6115
17
+ S 48.2329 56.4318 52.5582
18
+ S 48.2053 56.3436 52.5409
19
+ S 48.2032 56.2234 52.5625
20
+ S 48.2138 56.1377 52.5584
21
+ S 48.2054 56.1309 52.5115
22
+ S 48.2093 56.1781 52.5485
23
+ S 48.3688 56.2343 52.6470
24
+ S 48.4999 56.1822 52.6846
25
+ S 48.5006 56.1247 52.6367
26
+ S 48.5430 56.0474 52.6415
27
+ S 48.5880 56.0187 52.7065
28
+ S 48.6287 56.0619 52.5467
29
+ S 48.6507 56.1266 52.4972
30
+ S 48.6697 56.1451 52.4617
31
+ S 48.6447 56.2110 52.4334
32
+ S 48.6016 56.1826 52.4298
33
+ S 48.5295 56.1738 52.4464
34
+ S 48.5754 56.0474 52.5899
35
+ S 48.5807 55.9954 52.6123
36
+ S 48.5530 55.9203 52.5556
37
+ S 48.4890 55.8873 52.4340
38
+ S 48.5019 55.9816 52.4292
39
+ S 48.4571 56.0771 52.4687
40
+ S 48.4595 56.1647 52.4654
41
+ S 48.5425 56.2047 52.4249
42
+ S 48.5653 56.2347 52.4065
43
+ S 48.6486 56.2628 52.3691
44
+ S 48.6841 56.3640 52.4564
45
+ S 48.7770 56.4459 52.4424
46
+ S 48.7927 56.5210 52.4747
47
+ S 48.7860 56.5864 52.5077
48
+ S 48.7284 56.6095 52.5853
49
+ S 48.6833 56.5889 52.7004
50
+ S 48.7885 56.5800 52.6922
51
+ S 48.9501 56.4305 52.6169
52
+ S 49.2168 56.3287 52.6321
53
+ S 49.3878 56.4095 52.7204
54
+ S 49.6112 56.4634 52.7372
55
+ S 49.7555 56.4307 52.7408
56
+ S 49.8423 56.4772 52.7027
57
+ S 49.8758 56.3977 52.6862
58
+ S 49.8299 56.2274 52.7448
59
+ S 49.7749 56.1346 52.7727
60
+ S 49.8061 56.1396 52.7561
61
+ S 49.8369 56.0878 52.7249
62
+ S 49.9214 56.0853 52.7105
63
+ S 49.9507 56.0648 52.7167
64
+ S 49.8984 56.0061 52.7861
65
+ S 49.8764 55.9022 52.7760
66
+ S 49.8523 55.8329 52.7029
67
+ S 49.8759 55.7408 52.6842
68
+ S 49.9061 55.6832 52.6899
69
+ S 49.9766 55.5839 52.7557
70
+ S 50.0422 55.4404 52.7864
71
+ S 50.1579 55.3265 52.7585
72
+ S 50.2410 55.2329 52.7559
73
+ S 50.3510 55.2105 52.7211
74
+ S 50.3517 55.2402 52.6712
75
+ S 50.3786 55.1788 52.6817
76
+ S 50.4225 55.1575 52.6949
77
+ S 50.4776 55.1889 52.7246
78
+ S 50.5192 55.1884 52.6774
79
+ S 50.5347 55.2111 52.5930
80
+ S 50.5448 55.3139 52.5074
81
+ S 50.5737 55.3286 52.5112
82
+ S 50.5820 55.3867 52.5186
83
+ S 50.5143 55.4288 52.5087
84
+ S 50.4478 55.4409 52.4694
85
+ S 50.4397 55.5030 52.3138
86
+ S 50.5115 55.5857 52.2826
87
+ S 50.4683 55.5219 52.3137
88
+ S 50.3811 55.5742 52.3247
89
+ S 50.3333 55.5760 52.3537
90
+ S 50.3348 55.5825 52.3953
91
+ S 50.3614 55.5485 52.4471
92
+ S 50.3892 55.4953 52.4423
93
+ S 50.3820 55.4462 52.4533
94
+ S 50.3923 55.3820 52.4351
95
+ S 50.4124 55.3838 52.4839
96
+ S 50.3536 55.3038 52.4926
97
+ S 50.3456 55.1806 52.4584
98
+ S 50.4028 55.1504 52.3440
99
+ S 50.4656 55.1216 52.2529
100
+ S 50.4962 55.1390 52.2951
101
+ S 50.5232 55.0826 52.3583
102
+ S 50.5243 55.0981 52.3665
103
+ S 50.5836 55.1468 52.3877
104
+ S 50.6441 55.2154 52.5045
105
+ S 50.6672 55.1899 52.6055
106
+ S 50.7493 55.2057 52.6582
107
+ S 50.8386 55.3197 52.7376
108
+ S 51.0822 55.4851 52.7729
109
+ S 51.2809 55.5842 52.8842
110
+ S 51.3517 55.6593 53.0447
111
+ S 51.3973 55.6128 53.2154
112
+ S 51.4529 55.6725 53.3626
113
+ S 51.4767 55.6518 53.6001
114
+ S 51.4734 55.6174 53.7767
115
+ S 51.4198 55.6449 53.8757
116
+ S 51.2510 55.6884 53.9334
117
+ S 51.1697 55.5289 53.9075
118
+ S 51.0933 55.4847 53.8368
119
+ S 50.9489 55.4743 53.7950
120
+ S 50.9350 55.4916 53.7426
121
+ S 50.9788 55.6307 53.6023
122
+ S 51.1514 55.6239 53.5522
123
+ S 51.2842 55.6893 53.6468
124
+ S 51.4679 55.8443 53.6978
125
+ S 51.4991 56.1257 53.7548
126
+ S 51.5363 56.1729 53.9115
127
+ S 51.5138 56.2806 53.8892
128
+ S 51.5614 56.4454 53.7393
129
+ S 51.6103 56.6455 53.6542
130
+ S 51.6666 56.8289 53.6164
131
+ S 51.6430 56.9143 53.5355
132
+ S 51.5876 56.9108 53.4255
133
+ S 51.5043 56.9157 53.2565
134
+ S 51.4172 56.9114 53.1689
135
+ S 51.3227 56.9508 53.1420
136
+ S 51.3045 56.9683 53.0826
137
+ S 51.2162 57.1066 53.0244
138
+ S 51.1426 57.1807 52.9963
139
+ S 51.0192 57.2574 53.0330
140
+ S 50.8430 57.2483 53.0978
141
+ S 50.7134 57.2605 53.0879
142
+ S 50.6039 57.3540 53.1478
143
+ S 50.4828 57.4150 53.2097
144
+ S 50.4104 57.4580 53.3539
145
+ S 50.3532 57.5287 53.4591
146
+ S 50.3534 57.5104 53.6360
147
+ S 50.4312 57.4808 53.7286
148
+ S 50.4626 57.5375 53.7893
149
+ S 50.4396 57.7271 53.8173
150
+ S 50.5109 57.7861 53.8610
1clu_ligand_GppNHP_199_dock1/MCpath6.xyz ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 38
2
+ 38
3
+ S 48.0313 55.8831 52.3160
4
+ S 47.9763 55.8444 52.3920
5
+ S 47.9850 55.8202 52.4216
6
+ S 47.9635 55.8550 52.4309
7
+ S 47.8983 55.8807 52.4569
8
+ S 47.8784 55.9326 52.3959
9
+ S 47.9374 56.0141 52.3566
10
+ S 48.0365 56.0482 52.3505
11
+ S 48.1680 56.0856 52.3915
12
+ S 48.2994 56.0959 52.4808
13
+ S 48.3764 56.0446 52.5154
14
+ S 48.4071 55.9921 52.5440
15
+ S 48.5059 55.9302 52.4692
16
+ S 48.5227 56.0035 52.4381
17
+ S 48.5314 56.1464 52.4395
18
+ S 48.5630 56.3034 52.3537
19
+ S 48.5378 56.3170 52.3927
20
+ S 48.4149 56.2411 52.4442
21
+ S 48.3954 56.1160 52.4479
22
+ S 48.4200 56.1113 52.4379
23
+ S 48.4490 56.1522 52.3841
24
+ S 48.4503 56.2325 52.4021
25
+ S 48.4088 56.3060 52.5128
26
+ S 48.3834 56.3364 52.6030
27
+ S 48.4153 56.3171 52.7081
28
+ S 48.4378 56.3882 52.8174
29
+ S 48.5316 56.2906 52.9078
30
+ S 48.6544 56.2050 52.9559
31
+ S 48.7138 56.2153 53.0109
32
+ S 48.7275 56.1085 53.0648
33
+ S 48.6893 56.0132 53.2078
34
+ S 48.7275 55.9482 53.2719
35
+ S 48.6364 56.0126 53.2938
36
+ S 48.4617 56.0048 53.3550
37
+ S 48.3131 56.0248 53.4303
38
+ S 48.2215 56.1051 53.5680
39
+ S 48.2232 56.1670 53.7409
40
+ S 48.3410 56.3167 53.8262
1clu_ligand_GppNHP_199_dock1/MCpath7.xyz ADDED
@@ -0,0 +1,58 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 56
2
+ 56
3
+ S 48.0826 55.6302 52.3517
4
+ S 48.1030 55.6475 52.3906
5
+ S 48.0833 55.6824 52.3707
6
+ S 48.0368 55.8288 52.3183
7
+ S 48.0521 55.9104 52.2411
8
+ S 48.0681 55.9108 52.1700
9
+ S 48.1228 55.8282 52.1570
10
+ S 48.1683 55.8441 52.1619
11
+ S 48.1355 55.8538 52.3095
12
+ S 48.0942 55.9055 52.4007
13
+ S 48.1390 55.8686 52.4706
14
+ S 48.2137 55.9097 52.5099
15
+ S 48.2608 55.9183 52.5994
16
+ S 48.2968 56.0397 52.6226
17
+ S 48.3649 56.1166 52.6838
18
+ S 48.3545 56.0643 52.7272
19
+ S 48.3170 55.9985 52.6553
20
+ S 48.3293 55.9466 52.5490
21
+ S 48.3806 55.9704 52.4079
22
+ S 48.4201 56.0910 52.4276
23
+ S 48.4011 56.2159 52.5100
24
+ S 48.4260 56.2706 52.5650
25
+ S 48.4091 56.2572 52.6060
26
+ S 48.4650 56.2304 52.7515
27
+ S 48.5262 56.2412 52.7560
28
+ S 48.5280 56.2375 52.6981
29
+ S 48.5575 56.2390 52.6205
30
+ S 48.6287 56.2533 52.5675
31
+ S 48.5536 56.2623 52.4690
32
+ S 48.4887 56.1804 52.3943
33
+ S 48.3828 56.0999 52.3652
34
+ S 48.3384 56.1585 52.3995
35
+ S 48.3546 56.2861 52.4674
36
+ S 48.3824 56.2924 52.5284
37
+ S 48.4838 56.3285 52.6170
38
+ S 48.6029 56.3669 52.5989
39
+ S 48.5863 56.3623 52.6114
40
+ S 48.5704 56.2745 52.6541
41
+ S 48.6265 56.2617 52.6878
42
+ S 48.6913 56.2892 52.7198
43
+ S 48.7902 56.3782 52.6677
44
+ S 48.8729 56.3948 52.7347
45
+ S 49.0010 56.3632 52.7780
46
+ S 49.2312 56.3170 52.7632
47
+ S 49.3960 56.2774 52.8195
48
+ S 49.4739 56.2305 52.8792
49
+ S 49.4656 56.1236 52.9568
50
+ S 49.4757 56.0548 53.1461
51
+ S 49.4930 56.0591 53.3651
52
+ S 49.4976 56.0567 53.4624
53
+ S 49.4678 56.0330 53.5658
54
+ S 49.4470 56.0121 53.6295
55
+ S 49.5575 56.1256 53.7419
56
+ S 49.6227 56.1852 53.7990
57
+ S 49.6507 56.1676 53.8218
58
+ S 49.6931 56.1768 53.8372
1clu_ligand_GppNHP_199_dock1/MCpath8.xyz ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 107
2
+ 107
3
+ S 47.9442 55.8544 52.3052
4
+ S 48.0136 55.8628 52.3983
5
+ S 48.0778 55.8820 52.4927
6
+ S 48.1106 55.9394 52.5817
7
+ S 48.1384 55.9387 52.6024
8
+ S 48.1191 55.9568 52.5820
9
+ S 48.0813 55.9795 52.4975
10
+ S 48.0533 55.9908 52.4801
11
+ S 48.0940 56.0474 52.4822
12
+ S 48.1474 56.0856 52.4266
13
+ S 48.1879 56.1029 52.5066
14
+ S 48.2028 56.1170 52.6361
15
+ S 48.2087 56.1776 52.6902
16
+ S 48.2436 56.2282 52.7212
17
+ S 48.3581 56.2319 52.7710
18
+ S 48.4739 56.2333 52.8124
19
+ S 48.4821 56.2120 52.7674
20
+ S 48.5172 56.2004 52.7189
21
+ S 48.5627 56.2135 52.7067
22
+ S 48.6776 56.2428 52.6500
23
+ S 48.7125 56.2683 52.5367
24
+ S 48.6965 56.2187 52.4426
25
+ S 48.6376 56.1487 52.4256
26
+ S 48.5224 56.1302 52.4281
27
+ S 48.4698 56.1060 52.4252
28
+ S 48.5444 56.1145 52.4266
29
+ S 48.7160 56.1139 52.4760
30
+ S 48.8195 56.1251 52.5480
31
+ S 48.8718 56.0823 52.5380
32
+ S 48.9306 56.0155 52.4741
33
+ S 48.9812 55.9620 52.4426
34
+ S 48.9409 56.0129 52.4796
35
+ S 48.9831 56.0232 52.5324
36
+ S 49.1134 56.0906 52.5933
37
+ S 49.2141 56.1545 52.5714
38
+ S 49.3326 56.1406 52.6261
39
+ S 49.4188 56.2163 52.7886
40
+ S 49.4591 56.1993 52.9592
41
+ S 49.5046 56.2258 53.0753
42
+ S 49.5632 56.2045 53.1290
43
+ S 49.5322 56.2438 53.1970
44
+ S 49.4854 56.3180 53.2870
45
+ S 49.4664 56.2373 53.3603
46
+ S 49.4514 56.2662 53.4453
47
+ S 49.4814 56.1881 53.5374
48
+ S 49.5858 56.1069 53.6487
49
+ S 49.6585 56.2086 53.7165
50
+ S 49.7024 56.2537 53.7295
51
+ S 49.7077 56.2784 53.6913
52
+ S 49.6827 56.4065 53.5931
53
+ S 49.7396 56.4636 53.5084
54
+ S 49.7626 56.4872 53.4914
55
+ S 49.8555 56.4533 53.5507
56
+ S 49.9362 56.3931 53.5611
57
+ S 50.0100 56.3131 53.4917
58
+ S 49.9625 56.2194 53.5614
59
+ S 49.8925 56.1918 53.5187
60
+ S 49.9349 56.1560 53.4063
61
+ S 50.0448 56.2098 53.2281
62
+ S 50.1737 56.2029 53.2865
63
+ S 50.3726 56.2365 53.3140
64
+ S 50.5582 56.2628 53.3526
65
+ S 50.7051 56.1928 53.3272
66
+ S 50.7926 56.1611 53.1922
67
+ S 50.9059 56.0346 53.1547
68
+ S 50.9357 55.9129 53.1356
69
+ S 50.9446 55.8950 53.1325
70
+ S 50.8950 55.9220 53.1119
71
+ S 50.8791 55.8498 53.1491
72
+ S 50.9195 55.8436 53.2736
73
+ S 50.9428 55.8707 53.2438
74
+ S 50.9210 55.9820 53.2373
75
+ S 50.8677 56.0432 53.3667
76
+ S 50.7916 56.0636 53.4007
77
+ S 50.8017 56.1371 53.4778
78
+ S 50.8276 56.1921 53.4540
79
+ S 50.9198 56.0645 53.5175
80
+ S 51.1078 56.0535 53.5315
81
+ S 51.3136 56.1753 53.6348
82
+ S 51.4807 56.2340 53.6460
83
+ S 51.5980 56.2211 53.6443
84
+ S 51.6233 56.2006 53.5691
85
+ S 51.7604 56.1639 53.5672
86
+ S 51.9206 56.1056 53.5438
87
+ S 51.9116 56.0121 53.5948
88
+ S 51.8274 55.8458 53.6144
89
+ S 51.7689 55.8744 53.6238
90
+ S 51.8129 55.9250 53.7388
91
+ S 51.8445 56.0243 53.8583
92
+ S 51.8190 56.0548 53.9312
93
+ S 51.7613 56.0180 53.9805
94
+ S 51.6827 55.9274 54.0774
95
+ S 51.6377 56.0155 54.1580
96
+ S 51.5770 56.1218 54.2115
97
+ S 51.5266 56.2874 54.2992
98
+ S 51.5694 56.4649 54.3935
99
+ S 51.5460 56.5930 54.5238
100
+ S 51.5559 56.6037 54.7317
101
+ S 51.5898 56.5628 54.9091
102
+ S 51.6014 56.4818 54.9717
103
+ S 51.5969 56.4091 54.9696
104
+ S 51.5753 56.4043 54.8695
105
+ S 51.5814 56.4624 54.8132
106
+ S 51.4766 56.5169 54.8000
107
+ S 51.4230 56.5942 54.7992
108
+ S 51.4979 56.6476 54.7693
109
+ S 51.6662 56.7526 54.8093