Datasets:

ArXiv:
bgalang commited on
Commit
663198f
·
verified ·
1 Parent(s): c08b252

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 +39 -0
  2. 1efc_ligand_native_689/MCpath1.xyz +24 -0
  3. 1efc_ligand_native_689/MCpath10.xyz +93 -0
  4. 1efc_ligand_native_689/MCpath14.xyz +101 -0
  5. 1efc_ligand_native_689/MCpath15.xyz +131 -0
  6. 1efc_ligand_native_689/MCpath16.xyz +98 -0
  7. 1efc_ligand_native_689/MCpath17.xyz +110 -0
  8. 1efc_ligand_native_689/MCpath18.xyz +15 -0
  9. 1efc_ligand_native_689/MCpath19.xyz +104 -0
  10. 1efc_ligand_native_689/MCpath2.xyz +30 -0
  11. 1efc_ligand_native_689/MCpath20.xyz +78 -0
  12. 1efc_ligand_native_689/MCpath21.xyz +53 -0
  13. 1efc_ligand_native_689/MCpath24.xyz +60 -0
  14. 1efc_ligand_native_689/MCpath25.xyz +40 -0
  15. 1efc_ligand_native_689/MCpath26.xyz +77 -0
  16. 1efc_ligand_native_689/MCpath27.xyz +44 -0
  17. 1efc_ligand_native_689/MCpath29.xyz +12 -0
  18. 1efc_ligand_native_689/MCpath3.xyz +91 -0
  19. 1efc_ligand_native_689/MCpath30.xyz +77 -0
  20. 1efc_ligand_native_689/MCpath31.xyz +120 -0
  21. 1efc_ligand_native_689/MCpath32.xyz +140 -0
  22. 1efc_ligand_native_689/MCpath33.xyz +137 -0
  23. 1efc_ligand_native_689/MCpath35.xyz +22 -0
  24. 1efc_ligand_native_689/MCpath36.xyz +117 -0
  25. 1efc_ligand_native_689/MCpath38.xyz +63 -0
  26. 1efc_ligand_native_689/MCpath39.xyz +128 -0
  27. 1efc_ligand_native_689/MCpath4.xyz +101 -0
  28. 1efc_ligand_native_689/MCpath40.xyz +33 -0
  29. 1efc_ligand_native_689/MCpath41.xyz +73 -0
  30. 1efc_ligand_native_689/MCpath42.xyz +6 -0
  31. 1efc_ligand_native_689/MCpath43.xyz +9 -0
  32. 1efc_ligand_native_689/MCpath44.xyz +70 -0
  33. 1efc_ligand_native_689/MCpath46.xyz +57 -0
  34. 1efc_ligand_native_689/MCpath47.xyz +110 -0
  35. 1efc_ligand_native_689/MCpath5.xyz +102 -0
  36. 1efc_ligand_native_689/MCpath50.xyz +31 -0
  37. 1efc_ligand_native_689/MCpath6.xyz +34 -0
  38. 1efc_ligand_native_689/MCpath7.xyz +50 -0
  39. 1efc_ligand_native_689/MCpath8.xyz +31 -0
  40. 1efc_ligand_native_689/MCpath9.xyz +113 -0
  41. 1efc_ligand_native_689/Pro_lig1.h5md +3 -0
  42. 1efc_ligand_native_689/Pro_lig10.h5md +3 -0
  43. 1efc_ligand_native_689/Pro_lig14.h5md +3 -0
  44. 1efc_ligand_native_689/Pro_lig15.h5md +3 -0
  45. 1efc_ligand_native_689/Pro_lig16.h5md +3 -0
  46. 1efc_ligand_native_689/Pro_lig17.h5md +3 -0
  47. 1efc_ligand_native_689/Pro_lig18.h5md +3 -0
  48. 1efc_ligand_native_689/Pro_lig19.h5md +3 -0
  49. 1efc_ligand_native_689/Pro_lig2.h5md +3 -0
  50. 1efc_ligand_native_689/Pro_lig20.h5md +3 -0
.gitattributes CHANGED
@@ -4129,3 +4129,42 @@
4129
  1efc_ligand_GTPYs_690_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
4130
  1efc_ligand_GTPYs_690_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
4131
  1efc_ligand_GTPYs_690_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
4129
  1efc_ligand_GTPYs_690_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
4130
  1efc_ligand_GTPYs_690_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
4131
  1efc_ligand_GTPYs_690_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
4132
+ 1efc_ligand_native_689/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
4133
+ 1efc_ligand_native_689/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
4134
+ 1efc_ligand_native_689/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
4135
+ 1efc_ligand_native_689/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
4136
+ 1efc_ligand_native_689/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
4137
+ 1efc_ligand_native_689/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
4138
+ 1efc_ligand_native_689/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
4139
+ 1efc_ligand_native_689/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
4140
+ 1efc_ligand_native_689/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
4141
+ 1efc_ligand_native_689/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
4142
+ 1efc_ligand_native_689/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
4143
+ 1efc_ligand_native_689/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
4144
+ 1efc_ligand_native_689/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
4145
+ 1efc_ligand_native_689/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
4146
+ 1efc_ligand_native_689/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
4147
+ 1efc_ligand_native_689/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
4148
+ 1efc_ligand_native_689/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
4149
+ 1efc_ligand_native_689/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
4150
+ 1efc_ligand_native_689/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
4151
+ 1efc_ligand_native_689/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
4152
+ 1efc_ligand_native_689/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
4153
+ 1efc_ligand_native_689/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
4154
+ 1efc_ligand_native_689/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
4155
+ 1efc_ligand_native_689/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
4156
+ 1efc_ligand_native_689/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
4157
+ 1efc_ligand_native_689/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
4158
+ 1efc_ligand_native_689/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
4159
+ 1efc_ligand_native_689/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
4160
+ 1efc_ligand_native_689/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
4161
+ 1efc_ligand_native_689/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
4162
+ 1efc_ligand_native_689/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
4163
+ 1efc_ligand_native_689/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
4164
+ 1efc_ligand_native_689/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
4165
+ 1efc_ligand_native_689/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
4166
+ 1efc_ligand_native_689/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
4167
+ 1efc_ligand_native_689/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
4168
+ 1efc_ligand_native_689/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
4169
+ 1efc_ligand_native_689/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
4170
+ 1efc_ligand_native_689/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
1efc_ligand_native_689/MCpath1.xyz ADDED
@@ -0,0 +1,24 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 22
2
+ 22
3
+ S 40.8204 54.0754 92.6294
4
+ S 40.8635 54.0631 92.5119
5
+ S 40.8210 54.0951 92.4591
6
+ S 40.8876 54.1303 92.3865
7
+ S 40.9215 54.2241 92.3466
8
+ S 40.8773 54.2195 92.3458
9
+ S 40.9088 54.2472 92.2595
10
+ S 40.9414 54.2449 92.2133
11
+ S 40.8981 54.2903 92.1697
12
+ S 40.8192 54.2162 92.1414
13
+ S 40.7321 54.1368 92.0406
14
+ S 40.6961 54.1140 91.9389
15
+ S 40.7049 54.1176 91.8660
16
+ S 40.6829 54.2009 91.8252
17
+ S 40.5996 54.3033 91.9129
18
+ S 40.5484 54.3349 92.0586
19
+ S 40.5242 54.3206 92.2476
20
+ S 40.5538 54.3278 92.3700
21
+ S 40.5473 54.4022 92.4636
22
+ S 40.5173 54.5052 92.5319
23
+ S 40.5607 54.6009 92.6825
24
+ S 40.5799 54.5969 92.6936
1efc_ligand_native_689/MCpath10.xyz ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 91
2
+ 91
3
+ S 40.5265 53.2060 91.2601
4
+ S 40.5034 53.3233 91.2657
5
+ S 40.5381 53.3780 91.3685
6
+ S 40.5794 53.3354 91.4155
7
+ S 40.6151 53.3179 91.4905
8
+ S 40.6185 53.3849 91.5712
9
+ S 40.4975 53.3842 91.6164
10
+ S 40.5016 53.4391 91.6077
11
+ S 40.5024 53.4179 91.6523
12
+ S 40.3212 53.4078 91.5908
13
+ S 40.3410 53.4338 91.4431
14
+ S 40.3411 53.4758 91.3090
15
+ S 40.4491 53.5383 91.1380
16
+ S 40.5648 53.4900 91.1767
17
+ S 40.7353 53.5426 91.3972
18
+ S 40.9402 53.5650 91.6386
19
+ S 40.9237 53.4966 91.8080
20
+ S 40.8650 53.4282 92.0527
21
+ S 40.7529 53.5428 92.2821
22
+ S 40.6031 53.6847 92.5858
23
+ S 40.4950 53.8653 92.8171
24
+ S 40.3556 53.9880 92.9478
25
+ S 40.2356 54.0067 92.9700
26
+ S 40.0332 54.0236 92.9586
27
+ S 39.9592 53.9494 92.8664
28
+ S 39.9486 53.9139 92.6754
29
+ S 39.8296 53.9323 92.5056
30
+ S 39.6846 53.8686 92.3711
31
+ S 39.5467 53.7682 92.3826
32
+ S 39.4374 53.7042 92.3398
33
+ S 39.3377 53.6010 92.3925
34
+ S 39.1562 53.4965 92.4768
35
+ S 38.9980 53.3478 92.5474
36
+ S 38.9204 53.2719 92.5308
37
+ S 38.9869 53.3210 92.5836
38
+ S 39.0534 53.3759 92.6428
39
+ S 39.1344 53.4256 92.7868
40
+ S 39.1569 53.4859 93.0450
41
+ S 39.0674 53.6888 93.2508
42
+ S 39.0055 53.7803 93.3797
43
+ S 39.0213 53.7660 93.4443
44
+ S 39.0785 53.6654 93.5140
45
+ S 39.0145 53.4830 93.5328
46
+ S 38.8212 53.3305 93.4925
47
+ S 38.7215 53.1475 93.4537
48
+ S 38.7477 53.2485 93.3356
49
+ S 38.7232 53.0178 92.8926
50
+ S 38.5692 52.9995 92.7339
51
+ S 38.3400 53.0368 92.8433
52
+ S 38.5527 53.4088 92.6042
53
+ S 38.5655 53.6887 92.5074
54
+ S 38.2457 53.7835 92.6353
55
+ S 37.9882 53.7977 93.1015
56
+ S 37.5878 53.8006 93.7210
57
+ S 37.3174 53.8110 94.2159
58
+ S 37.1682 53.8616 94.6189
59
+ S 37.1148 53.8532 94.9999
60
+ S 37.0529 53.8691 95.2989
61
+ S 36.9614 53.9332 95.4659
62
+ S 36.9856 54.0091 95.6264
63
+ S 37.0493 54.0653 95.6571
64
+ S 37.1230 54.1023 95.6926
65
+ S 37.1878 54.1273 95.6835
66
+ S 37.1646 54.1362 95.7165
67
+ S 37.1577 54.0864 95.6948
68
+ S 37.1838 54.0313 95.7496
69
+ S 37.2832 53.9794 95.8043
70
+ S 37.3834 54.0320 95.9008
71
+ S 37.4550 54.2023 95.9587
72
+ S 37.5155 54.4375 95.9291
73
+ S 37.5627 54.5826 95.9247
74
+ S 37.7176 54.6986 95.9387
75
+ S 37.7405 54.7253 95.9490
76
+ S 37.8647 54.6765 96.1409
77
+ S 37.9840 54.6804 96.3949
78
+ S 37.9991 54.6677 96.6947
79
+ S 37.9824 54.7389 96.9899
80
+ S 38.0593 54.6958 97.3011
81
+ S 38.0721 54.6375 97.5779
82
+ S 38.1818 54.5623 97.8307
83
+ S 38.4963 54.6027 98.0793
84
+ S 38.8264 54.6423 98.1334
85
+ S 39.0598 54.5794 98.1191
86
+ S 39.1155 54.4935 98.1520
87
+ S 39.1375 54.4387 98.2515
88
+ S 39.1911 54.4262 98.3622
89
+ S 39.2323 54.4482 98.3964
90
+ S 39.3392 54.3745 98.4003
91
+ S 39.2879 54.5372 98.4275
92
+ S 39.3133 54.6574 98.5638
93
+ S 39.3411 54.7011 98.7376
1efc_ligand_native_689/MCpath14.xyz ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 99
2
+ 99
3
+ S 40.5856 53.3735 91.2452
4
+ S 40.6569 53.4082 91.3647
5
+ S 40.6000 53.4234 91.5101
6
+ S 40.6039 53.5017 91.6025
7
+ S 40.5849 53.5616 91.6200
8
+ S 40.3937 53.5753 91.5795
9
+ S 40.1380 53.5593 91.5140
10
+ S 39.9908 53.5568 91.4614
11
+ S 39.9876 53.5216 91.4542
12
+ S 40.0319 53.5888 91.4130
13
+ S 40.0533 53.6453 91.3131
14
+ S 40.1368 53.5049 91.1552
15
+ S 40.2044 53.4067 91.1281
16
+ S 40.2334 53.4500 91.2710
17
+ S 40.1891 53.5309 91.2840
18
+ S 40.2305 53.7449 91.3136
19
+ S 40.3794 53.8347 91.3540
20
+ S 40.4322 53.7693 91.4287
21
+ S 40.4091 53.8281 91.6670
22
+ S 40.3164 53.9649 91.9120
23
+ S 40.4662 54.1112 92.0729
24
+ S 40.4885 54.2446 92.3034
25
+ S 40.4177 54.2402 92.5028
26
+ S 40.3999 54.2047 92.6043
27
+ S 40.4723 54.1576 92.5288
28
+ S 40.5616 54.2190 92.5178
29
+ S 40.6823 54.2625 92.5503
30
+ S 40.6173 54.2818 92.6381
31
+ S 40.5411 54.4061 92.6977
32
+ S 40.5514 54.4477 92.6734
33
+ S 40.6564 54.5158 92.7775
34
+ S 40.6259 54.5615 92.9884
35
+ S 40.5089 54.5064 93.2206
36
+ S 40.4732 54.5055 93.5637
37
+ S 40.4512 54.3935 93.8298
38
+ S 40.5043 54.3256 94.0358
39
+ S 40.4863 54.2444 94.1758
40
+ S 40.4630 54.1077 94.2851
41
+ S 40.5267 53.9400 94.3669
42
+ S 40.5398 53.8469 94.4816
43
+ S 40.5199 53.6895 94.5825
44
+ S 40.5248 53.4837 94.6408
45
+ S 40.5203 53.4564 94.8031
46
+ S 40.5520 53.4931 94.9209
47
+ S 40.5133 53.4587 94.9281
48
+ S 40.5105 53.4955 94.9389
49
+ S 40.4629 53.5392 95.0053
50
+ S 40.3608 53.6840 95.1710
51
+ S 40.2535 53.9390 95.3917
52
+ S 40.2192 54.3005 95.4855
53
+ S 40.1974 54.5379 95.4316
54
+ S 40.0914 54.7355 95.4415
55
+ S 39.9327 54.8490 95.5147
56
+ S 39.7567 54.8734 95.5323
57
+ S 39.5783 54.9161 95.5507
58
+ S 39.4249 54.9760 95.6436
59
+ S 39.3426 54.9949 95.7578
60
+ S 39.4227 54.9136 95.9240
61
+ S 39.5274 54.9012 96.0658
62
+ S 39.6414 54.8893 96.2606
63
+ S 39.7625 54.8342 96.4478
64
+ S 39.8257 54.8649 96.6021
65
+ S 39.8750 54.9301 96.7355
66
+ S 39.9326 54.8867 96.9207
67
+ S 40.0178 54.8008 97.1634
68
+ S 40.0758 54.6480 97.3204
69
+ S 39.9378 54.6095 97.3176
70
+ S 39.7607 54.5097 97.2337
71
+ S 39.7126 54.3731 97.2520
72
+ S 39.6870 54.3262 97.3367
73
+ S 39.6019 54.2496 97.3964
74
+ S 39.4871 54.1948 97.4888
75
+ S 39.3028 54.1913 97.5618
76
+ S 39.2138 54.1689 97.5627
77
+ S 39.1863 54.1290 97.5232
78
+ S 39.0685 54.0393 97.5079
79
+ S 38.9276 53.9969 97.4503
80
+ S 38.7356 54.0465 97.4000
81
+ S 38.6364 54.0953 97.3155
82
+ S 38.4994 54.1632 97.2343
83
+ S 38.3211 54.2352 97.1881
84
+ S 38.2175 54.3484 97.1247
85
+ S 38.1253 54.4403 97.1687
86
+ S 37.9858 54.4051 97.1601
87
+ S 37.7869 54.3699 97.1959
88
+ S 37.4895 54.3850 97.2145
89
+ S 37.3060 54.4395 97.2201
90
+ S 37.1091 54.4759 97.1646
91
+ S 37.0547 54.4944 97.1900
92
+ S 36.9409 54.6718 97.1596
93
+ S 37.0057 54.7679 97.1556
94
+ S 37.0314 54.6593 97.3321
95
+ S 36.9780 54.6072 97.5339
96
+ S 36.8280 54.5202 97.7415
97
+ S 36.6027 54.5184 97.8863
98
+ S 36.3883 54.5302 98.0716
99
+ S 36.2403 54.5062 98.2466
100
+ S 36.2319 54.3820 98.5015
101
+ S 36.1691 54.4516 98.6810
1efc_ligand_native_689/MCpath15.xyz ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 129
2
+ 129
3
+ S 40.3686 53.1771 91.3795
4
+ S 40.3716 53.1234 91.4428
5
+ S 40.4019 53.0603 91.5297
6
+ S 40.3285 53.0149 91.5365
7
+ S 40.2984 53.1295 91.5381
8
+ S 40.2805 53.2164 91.6323
9
+ S 40.1610 53.3367 91.5887
10
+ S 39.9627 53.3797 91.4602
11
+ S 39.9163 53.3501 91.3559
12
+ S 39.8999 53.3663 91.3604
13
+ S 39.9683 53.4148 91.5181
14
+ S 40.0228 53.5356 91.6576
15
+ S 39.9844 53.5332 91.7112
16
+ S 39.8863 53.4684 91.7584
17
+ S 39.8530 53.4354 91.8944
18
+ S 39.7603 53.4315 92.0679
19
+ S 39.6727 53.4908 92.2085
20
+ S 39.5845 53.5788 92.3789
21
+ S 39.5542 53.7293 92.5346
22
+ S 39.5101 53.7724 92.5989
23
+ S 39.8001 53.9364 92.5085
24
+ S 39.8932 54.1320 92.3647
25
+ S 39.9857 54.3247 92.2119
26
+ S 40.0834 54.3655 92.0859
27
+ S 40.1896 54.3979 92.0023
28
+ S 40.4456 54.4762 92.0292
29
+ S 40.5407 54.7274 92.1315
30
+ S 40.6238 54.8208 92.2452
31
+ S 40.7059 54.7965 92.2588
32
+ S 40.6601 54.6778 92.4280
33
+ S 40.5958 54.6433 92.4559
34
+ S 40.4994 54.6644 92.4832
35
+ S 40.4527 54.6231 92.5874
36
+ S 40.4818 54.5398 92.6210
37
+ S 40.5728 54.4559 92.7613
38
+ S 40.5977 54.3257 93.0050
39
+ S 40.5361 54.2472 93.0992
40
+ S 40.4988 54.2061 93.2033
41
+ S 40.3937 54.1539 93.4632
42
+ S 40.3930 54.1371 93.7379
43
+ S 40.4565 54.1509 93.9045
44
+ S 40.4887 54.0378 94.0793
45
+ S 40.4792 53.9089 94.2034
46
+ S 40.5418 53.8345 94.3032
47
+ S 40.5474 53.6783 94.3529
48
+ S 40.5003 53.5333 94.2993
49
+ S 40.5919 53.3248 94.2553
50
+ S 40.6307 53.2316 94.2911
51
+ S 40.5887 53.1845 94.2613
52
+ S 40.5604 53.1578 94.3223
53
+ S 40.6231 53.2407 94.4755
54
+ S 40.7298 53.3381 94.5720
55
+ S 40.7954 53.4023 94.5747
56
+ S 40.9124 53.4238 94.5977
57
+ S 40.7893 53.3560 94.6740
58
+ S 40.5950 53.2457 94.8035
59
+ S 40.4912 53.1173 94.9574
60
+ S 40.3870 53.0436 95.2026
61
+ S 40.2502 53.1080 95.4704
62
+ S 40.2243 53.2709 95.7300
63
+ S 40.2293 53.4181 95.9077
64
+ S 40.2349 53.5326 96.0446
65
+ S 40.1586 53.5496 96.1881
66
+ S 40.0459 53.5856 96.3379
67
+ S 39.8725 53.6619 96.4207
68
+ S 39.7338 53.7939 96.3842
69
+ S 39.6205 53.7928 96.4028
70
+ S 39.2841 53.4670 96.5126
71
+ S 39.2049 53.0689 96.5705
72
+ S 39.1138 52.7131 96.4750
73
+ S 38.8708 52.4772 96.3027
74
+ S 38.5487 52.3353 96.3413
75
+ S 38.3296 52.2198 96.3572
76
+ S 38.1456 52.1686 96.3625
77
+ S 38.0541 52.1024 96.3673
78
+ S 37.9445 51.9853 96.2604
79
+ S 37.7215 51.9383 96.1141
80
+ S 37.4541 51.9775 95.9999
81
+ S 37.2674 52.1163 95.8150
82
+ S 37.1229 52.3249 95.6759
83
+ S 37.0248 52.5506 95.7190
84
+ S 36.9721 52.6770 95.5928
85
+ S 36.9029 52.8107 95.5181
86
+ S 36.8234 52.8938 95.5689
87
+ S 36.7962 52.8940 95.4867
88
+ S 36.9079 52.8747 95.3489
89
+ S 36.9874 52.8614 95.1922
90
+ S 37.0275 52.8771 95.2731
91
+ S 37.0878 52.8556 95.3599
92
+ S 37.0152 52.8478 95.4651
93
+ S 36.9044 52.7514 95.6501
94
+ S 36.7803 52.7379 95.8980
95
+ S 36.5662 52.7966 96.1408
96
+ S 36.3914 52.7509 96.4200
97
+ S 36.1917 52.7170 96.6438
98
+ S 36.0672 52.6802 96.7574
99
+ S 35.9701 52.7265 96.8896
100
+ S 35.9076 52.8362 96.9286
101
+ S 35.8586 52.7813 96.9417
102
+ S 35.8550 52.6918 96.8946
103
+ S 35.8182 52.6234 96.8533
104
+ S 35.8214 52.5681 96.7457
105
+ S 35.7872 52.5799 96.6740
106
+ S 35.7453 52.6710 96.5609
107
+ S 35.6299 52.7489 96.5103
108
+ S 35.5310 52.8270 96.3978
109
+ S 35.4455 52.7563 96.2686
110
+ S 35.3888 52.7379 96.2852
111
+ S 35.1903 52.7527 96.3768
112
+ S 35.0012 52.7576 96.3961
113
+ S 34.6925 52.8204 96.3504
114
+ S 34.4071 52.9100 96.2894
115
+ S 34.2313 53.0826 96.2750
116
+ S 34.0527 53.2912 96.3244
117
+ S 33.9076 53.5685 96.4403
118
+ S 33.8049 53.9006 96.4384
119
+ S 33.7104 54.0935 96.5395
120
+ S 33.7262 54.1762 96.7244
121
+ S 33.7628 54.1425 96.8988
122
+ S 33.9243 54.0578 96.9796
123
+ S 34.0666 53.9220 97.3005
124
+ S 34.1142 53.9890 97.5178
125
+ S 34.0022 54.1120 97.7140
126
+ S 33.8390 54.2434 97.8025
127
+ S 33.6415 54.3928 97.8280
128
+ S 33.4441 54.3485 97.9966
129
+ S 33.2860 54.3612 98.2643
130
+ S 33.1476 54.3153 98.5244
131
+ S 32.9372 54.4441 98.6748
1efc_ligand_native_689/MCpath16.xyz ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 96
2
+ 96
3
+ S 41.0212 53.4791 91.7124
4
+ S 41.0430 53.5204 91.7032
5
+ S 40.9507 53.5499 91.6413
6
+ S 40.8917 53.5980 91.5625
7
+ S 40.8867 53.6242 91.6346
8
+ S 40.9040 53.5908 91.7524
9
+ S 40.9943 53.4902 91.9364
10
+ S 40.9330 53.4398 92.0657
11
+ S 40.9111 53.4062 92.0741
12
+ S 40.9293 53.3412 92.0510
13
+ S 40.9799 53.2825 92.0530
14
+ S 41.0975 53.2357 91.9703
15
+ S 41.0857 53.2383 92.0286
16
+ S 41.0038 53.2479 92.1810
17
+ S 40.8415 53.2603 92.2574
18
+ S 40.6720 53.3107 92.2787
19
+ S 40.5806 53.3310 92.4276
20
+ S 40.4822 53.4326 92.5826
21
+ S 40.3974 53.5645 92.7717
22
+ S 40.4099 53.6933 92.8915
23
+ S 40.4418 53.8124 93.0113
24
+ S 40.4808 53.9084 93.2059
25
+ S 40.4389 53.9991 93.3743
26
+ S 40.3594 54.1304 93.4961
27
+ S 40.3130 54.2467 93.5827
28
+ S 40.2961 54.2747 93.5164
29
+ S 40.2674 54.3084 93.5046
30
+ S 40.3507 54.2861 93.4062
31
+ S 40.4449 54.1889 93.3401
32
+ S 40.6361 54.1852 93.3011
33
+ S 40.6896 54.1921 93.2589
34
+ S 40.7616 54.1897 93.2820
35
+ S 40.7703 54.2209 93.5275
36
+ S 40.7910 54.2535 93.6526
37
+ S 40.7511 54.3000 93.6446
38
+ S 40.6247 54.3392 93.7629
39
+ S 40.5264 54.3496 94.0320
40
+ S 40.5010 54.4909 94.2475
41
+ S 40.5071 54.4347 94.4287
42
+ S 40.5274 54.2059 94.5630
43
+ S 40.6041 54.1295 94.6582
44
+ S 40.6544 54.1139 94.7095
45
+ S 40.5504 54.1433 94.7473
46
+ S 40.3517 54.2491 94.6296
47
+ S 40.3244 54.3378 94.5470
48
+ S 40.3849 54.3626 94.5937
49
+ S 40.3168 54.3521 94.5978
50
+ S 40.2329 54.3772 94.5863
51
+ S 40.2456 54.4686 94.5440
52
+ S 40.2850 54.5308 94.5498
53
+ S 40.3664 54.5214 94.6806
54
+ S 40.4123 54.4323 94.8550
55
+ S 40.3988 54.4065 95.0759
56
+ S 40.3566 54.3849 95.2722
57
+ S 40.4500 54.4122 95.4980
58
+ S 40.4212 54.5060 95.7340
59
+ S 40.2423 54.5997 95.8964
60
+ S 40.1571 54.5782 95.9525
61
+ S 40.1081 54.5324 96.0840
62
+ S 40.0657 54.9479 96.1438
63
+ S 40.0062 55.2997 96.1407
64
+ S 40.0887 55.4660 95.9711
65
+ S 40.1298 55.6794 95.9608
66
+ S 39.9660 55.4807 95.9985
67
+ S 40.2103 55.5325 95.8993
68
+ S 40.3585 55.8102 95.9446
69
+ S 40.4752 56.0578 96.0248
70
+ S 40.4173 56.2139 96.0859
71
+ S 40.2590 56.2233 96.2755
72
+ S 40.1681 56.3149 96.5750
73
+ S 40.0535 56.6515 96.5912
74
+ S 39.7952 56.8895 96.7750
75
+ S 39.4610 56.9497 96.8506
76
+ S 39.4209 56.9637 96.8755
77
+ S 39.3292 57.0376 96.9371
78
+ S 39.1782 57.1003 97.0081
79
+ S 39.0449 57.1498 96.8810
80
+ S 38.8963 57.3392 96.8686
81
+ S 38.7672 57.3706 96.9454
82
+ S 38.4878 57.3168 97.0808
83
+ S 38.2932 57.3954 97.3758
84
+ S 38.1085 57.3672 97.6680
85
+ S 38.0714 57.2717 97.8228
86
+ S 38.0316 57.1677 97.9417
87
+ S 37.9596 57.0909 97.9720
88
+ S 37.9203 56.9452 98.0471
89
+ S 37.9668 56.8684 98.0408
90
+ S 37.9465 56.7847 97.9569
91
+ S 38.5361 56.8564 98.1131
92
+ S 39.2264 56.8583 98.3927
93
+ S 40.0000 56.8157 98.6778
94
+ S 40.5331 56.7576 98.9221
95
+ S 40.9373 56.7226 99.0329
96
+ S 41.2520 56.8669 99.1945
97
+ S 41.5510 56.9701 99.2926
98
+ S 41.7705 56.9179 99.2190
1efc_ligand_native_689/MCpath17.xyz ADDED
@@ -0,0 +1,110 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 108
2
+ 108
3
+ S 41.0617 53.4994 91.7368
4
+ S 41.1528 53.5690 91.7604
5
+ S 41.1789 53.5805 91.7699
6
+ S 41.1156 53.5306 91.7707
7
+ S 41.0235 53.5414 91.7685
8
+ S 40.9878 53.4507 91.8800
9
+ S 41.0344 53.4100 92.0164
10
+ S 41.0229 53.5010 92.1562
11
+ S 41.0099 53.5174 92.1961
12
+ S 40.8601 53.4934 92.1832
13
+ S 40.6572 53.5057 92.1062
14
+ S 40.5316 53.5086 92.0381
15
+ S 40.4220 53.5256 92.0330
16
+ S 40.4460 53.4904 91.9896
17
+ S 40.5289 53.4070 91.9154
18
+ S 40.6413 53.3564 91.8544
19
+ S 40.6920 53.3855 91.8812
20
+ S 40.6900 53.3929 91.9783
21
+ S 40.6881 53.5082 92.1264
22
+ S 40.6868 53.6401 92.2652
23
+ S 40.6159 53.6982 92.4587
24
+ S 40.5286 53.6231 92.6275
25
+ S 40.4853 53.5198 92.8255
26
+ S 40.4889 53.6051 92.9680
27
+ S 40.3369 53.6211 93.1049
28
+ S 40.3355 53.5783 93.2365
29
+ S 40.3700 53.6313 93.4339
30
+ S 40.3767 53.7136 93.5490
31
+ S 40.2726 53.7690 93.5853
32
+ S 40.3877 53.7768 93.7201
33
+ S 40.4228 53.8524 93.8224
34
+ S 40.3760 53.9443 93.9381
35
+ S 40.3991 54.1096 94.0461
36
+ S 40.4413 54.2975 93.9996
37
+ S 40.4605 54.3855 94.0326
38
+ S 40.4686 54.4001 94.0446
39
+ S 40.4056 54.3976 94.0832
40
+ S 40.4197 54.4651 94.1751
41
+ S 40.5139 54.6481 94.0695
42
+ S 40.4593 54.7244 94.0466
43
+ S 40.4455 54.7122 94.1757
44
+ S 40.2661 54.8258 94.2997
45
+ S 40.2315 55.0379 94.3599
46
+ S 40.2128 55.0047 94.3650
47
+ S 40.1767 54.8715 94.4597
48
+ S 40.1933 54.7240 94.5575
49
+ S 40.2835 54.5482 94.7283
50
+ S 40.3696 54.3386 94.8901
51
+ S 40.4544 54.2767 95.0794
52
+ S 40.5415 54.2979 95.2082
53
+ S 40.5322 54.4287 95.3109
54
+ S 40.5340 54.4531 95.4841
55
+ S 40.4146 54.4682 95.6446
56
+ S 40.3555 54.4325 95.7288
57
+ S 40.3601 54.4410 95.7374
58
+ S 40.3970 54.5310 95.7667
59
+ S 40.3573 54.5676 95.7927
60
+ S 40.3222 54.5454 95.7750
61
+ S 40.3085 54.6071 95.7765
62
+ S 40.2838 54.6341 95.8805
63
+ S 40.2160 54.7003 95.9918
64
+ S 40.2829 54.8122 95.9281
65
+ S 40.2981 54.8380 95.8722
66
+ S 40.2965 54.8397 95.9639
67
+ S 40.2436 54.8206 96.0614
68
+ S 40.1588 54.8661 96.2257
69
+ S 40.2094 54.7891 96.5370
70
+ S 40.2093 54.7341 96.8655
71
+ S 40.2058 54.6801 97.0663
72
+ S 40.2007 54.6689 97.1529
73
+ S 40.2644 54.6249 97.1155
74
+ S 40.3202 54.6547 97.1178
75
+ S 40.2257 54.6476 97.0799
76
+ S 40.2077 54.6850 97.0514
77
+ S 40.2684 54.6272 97.1090
78
+ S 40.3232 54.5036 97.1999
79
+ S 40.4394 54.3598 97.3514
80
+ S 40.6651 54.2872 97.5401
81
+ S 40.9445 54.1174 97.4558
82
+ S 41.1270 54.0648 97.4556
83
+ S 41.4043 54.0960 97.5546
84
+ S 41.7501 54.1853 97.5366
85
+ S 42.0252 54.2770 97.5392
86
+ S 42.2758 54.4401 97.5681
87
+ S 42.6553 54.5722 97.5282
88
+ S 42.9836 54.7361 97.4758
89
+ S 43.1084 54.7811 97.4257
90
+ S 43.1556 54.8185 97.4238
91
+ S 43.2067 54.8630 97.5263
92
+ S 43.2027 54.7871 97.6056
93
+ S 43.2308 54.5890 97.7999
94
+ S 43.2260 54.5360 97.8675
95
+ S 43.1835 54.5558 97.9452
96
+ S 43.1801 54.4691 98.0063
97
+ S 43.2718 54.3756 98.1003
98
+ S 43.3609 54.5092 98.2671
99
+ S 43.3763 54.5636 98.3490
100
+ S 43.2848 54.4556 98.4819
101
+ S 43.2716 54.3921 98.6698
102
+ S 43.3012 54.3752 98.8761
103
+ S 43.2544 54.3145 99.0212
104
+ S 43.2082 54.2379 99.1344
105
+ S 43.1902 54.2158 99.2628
106
+ S 43.2363 54.2297 99.3317
107
+ S 43.2694 54.2743 99.4068
108
+ S 43.3345 54.1736 99.4730
109
+ S 43.2035 54.1471 99.5650
110
+ S 43.1280 54.3294 99.5909
1efc_ligand_native_689/MCpath18.xyz ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 13
2
+ 13
3
+ S 40.6001 53.4656 91.5416
4
+ S 40.5936 53.5199 91.5504
5
+ S 40.6915 53.5023 91.5462
6
+ S 40.8400 53.4746 91.5262
7
+ S 40.8319 53.3905 91.6279
8
+ S 40.8048 53.3656 91.8067
9
+ S 40.6925 53.3111 91.9385
10
+ S 40.5873 53.3540 92.0026
11
+ S 40.6018 53.6284 92.1020
12
+ S 40.5506 53.8318 92.1436
13
+ S 40.5690 53.8481 92.1651
14
+ S 40.5874 53.7665 92.1491
15
+ S 40.5287 54.5286 92.2780
1efc_ligand_native_689/MCpath19.xyz ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 102
2
+ 102
3
+ S 40.4950 53.5366 91.5912
4
+ S 40.4037 53.5859 91.5491
5
+ S 40.3235 53.4913 91.5605
6
+ S 40.2369 53.4453 91.4889
7
+ S 40.2420 53.4776 91.4605
8
+ S 40.3123 53.4693 91.5016
9
+ S 40.4270 53.5440 91.4063
10
+ S 40.5177 53.7073 91.3511
11
+ S 40.5209 53.7947 91.4315
12
+ S 40.5158 53.7865 91.5208
13
+ S 40.5177 53.8031 91.5965
14
+ S 40.5300 53.8641 91.5469
15
+ S 40.5258 53.8040 91.4132
16
+ S 40.5872 53.6718 91.3579
17
+ S 40.5816 53.5447 91.2750
18
+ S 40.5550 53.5141 91.2840
19
+ S 40.5372 53.4736 91.3077
20
+ S 40.5871 53.4666 91.3992
21
+ S 40.5587 53.5461 91.5079
22
+ S 40.5332 53.6404 91.6246
23
+ S 40.4692 53.5585 91.7516
24
+ S 40.4815 53.5138 92.0280
25
+ S 40.4399 53.6163 92.3239
26
+ S 40.3559 53.6524 92.5714
27
+ S 40.3889 53.6819 92.7396
28
+ S 40.4299 53.8298 92.8493
29
+ S 40.4634 53.9166 92.9220
30
+ S 40.4987 53.9559 92.9606
31
+ S 40.5689 53.9434 92.9213
32
+ S 40.5627 53.8713 92.8868
33
+ S 40.5620 53.7274 92.9394
34
+ S 40.5631 53.6472 93.0104
35
+ S 40.5632 53.5919 93.0785
36
+ S 40.5019 53.5089 93.1693
37
+ S 40.3428 53.4404 93.3806
38
+ S 40.2850 53.4507 93.5817
39
+ S 40.2973 53.4629 93.6623
40
+ S 40.2762 53.6431 93.8023
41
+ S 40.2364 53.6823 93.8608
42
+ S 40.1516 53.7801 93.8151
43
+ S 40.1371 53.8298 93.7994
44
+ S 40.1194 53.8263 93.7422
45
+ S 40.0248 53.7881 93.5896
46
+ S 39.8201 53.7389 93.5064
47
+ S 39.6326 53.6990 93.4458
48
+ S 39.5453 53.6142 93.3720
49
+ S 39.4533 53.5368 93.3124
50
+ S 39.3160 53.4821 93.2123
51
+ S 39.3004 53.5048 93.2518
52
+ S 39.2715 53.5061 93.3757
53
+ S 39.2205 53.4946 93.5215
54
+ S 39.0478 53.5255 93.7119
55
+ S 38.8567 53.4948 93.8832
56
+ S 38.7171 53.4430 93.9236
57
+ S 38.7018 53.4570 93.9588
58
+ S 38.7565 53.4827 93.9583
59
+ S 38.7558 53.4832 93.9580
60
+ S 38.7154 53.4861 93.9566
61
+ S 38.6576 53.4595 94.0211
62
+ S 38.6955 53.4389 94.1598
63
+ S 38.6315 53.4883 94.2649
64
+ S 38.5780 53.4866 94.4576
65
+ S 38.5649 53.5237 94.7415
66
+ S 38.5413 53.4840 94.9592
67
+ S 38.5883 53.5184 95.1515
68
+ S 38.6902 53.5701 95.3390
69
+ S 38.7887 53.6898 95.5291
70
+ S 39.0071 53.7072 95.6479
71
+ S 39.1171 53.6740 95.7441
72
+ S 39.0888 53.7222 95.8422
73
+ S 39.1359 53.8618 95.9635
74
+ S 39.0976 53.9919 96.0334
75
+ S 39.0058 54.1268 96.0495
76
+ S 38.9190 54.2232 96.0750
77
+ S 38.7394 54.2948 96.1165
78
+ S 38.6390 54.3138 96.1088
79
+ S 38.6455 54.3008 96.0376
80
+ S 38.6166 54.2974 96.0063
81
+ S 38.5823 54.3492 96.0734
82
+ S 38.5643 54.3809 96.2519
83
+ S 38.4818 54.3854 96.3981
84
+ S 38.3263 54.4118 96.5047
85
+ S 38.1472 54.4999 96.7168
86
+ S 38.0320 54.6185 96.9007
87
+ S 37.9156 54.5540 97.1173
88
+ S 37.7196 54.4579 97.2535
89
+ S 37.5547 54.4017 97.3678
90
+ S 37.4059 54.3616 97.4972
91
+ S 37.2137 54.3796 97.5583
92
+ S 37.1899 54.4629 97.5898
93
+ S 37.2099 54.4912 97.6084
94
+ S 37.2804 54.5930 97.6651
95
+ S 37.3193 54.7317 97.6977
96
+ S 37.4446 54.9017 97.7197
97
+ S 37.4818 54.9557 97.7890
98
+ S 37.4372 54.8529 97.8010
99
+ S 37.3612 54.8021 97.7247
100
+ S 37.3895 54.7154 97.7067
101
+ S 37.4183 54.6541 97.8983
102
+ S 37.3746 54.6148 98.1268
103
+ S 37.2904 54.5712 98.3850
104
+ S 37.2941 54.5496 98.6467
1efc_ligand_native_689/MCpath2.xyz ADDED
@@ -0,0 +1,30 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 28
2
+ 28
3
+ S 40.8071 54.0892 92.6172
4
+ S 40.8480 54.0760 92.4606
5
+ S 40.9287 53.9517 92.2788
6
+ S 40.9714 53.8367 92.1635
7
+ S 41.0201 53.8562 92.1232
8
+ S 40.9630 53.8524 92.1355
9
+ S 40.8999 53.9244 92.0878
10
+ S 40.7859 54.0369 92.0605
11
+ S 40.6422 54.1441 92.0742
12
+ S 40.7431 54.1995 92.0899
13
+ S 40.7642 54.1754 92.0683
14
+ S 40.7993 54.1914 92.1164
15
+ S 40.7967 54.2548 92.1139
16
+ S 40.8372 54.3985 92.0820
17
+ S 40.7408 54.6915 92.1165
18
+ S 40.6972 54.7745 92.2821
19
+ S 40.5221 54.7485 92.3577
20
+ S 40.4781 54.6679 92.4329
21
+ S 40.4269 54.6854 92.4859
22
+ S 40.5059 54.7098 92.4846
23
+ S 40.6264 54.7111 92.4257
24
+ S 40.7925 54.7808 92.4391
25
+ S 40.8503 54.8372 92.4711
26
+ S 40.7869 54.8660 92.5495
27
+ S 40.6881 54.9078 92.6441
28
+ S 40.6793 55.0043 92.7407
29
+ S 40.8628 55.0046 92.9573
30
+ S 40.8777 54.9205 92.9592
1efc_ligand_native_689/MCpath20.xyz ADDED
@@ -0,0 +1,78 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 76
2
+ 76
3
+ S 40.4904 53.5586 91.5963
4
+ S 40.4450 53.5853 91.5868
5
+ S 40.4620 53.5165 91.6110
6
+ S 40.4714 53.5038 91.6156
7
+ S 40.5453 53.4318 91.5183
8
+ S 40.5449 53.3593 91.4267
9
+ S 40.4419 53.2669 91.3695
10
+ S 40.4831 53.2670 91.3098
11
+ S 40.4948 53.3211 91.3044
12
+ S 40.5505 53.4021 91.3432
13
+ S 40.5789 53.5573 91.3342
14
+ S 40.5991 53.6437 91.3079
15
+ S 40.5689 53.6127 91.2563
16
+ S 40.5682 53.5652 91.2225
17
+ S 40.5392 53.6366 91.2777
18
+ S 40.4719 53.7051 91.3515
19
+ S 40.4103 53.6874 91.4144
20
+ S 40.3348 53.5600 91.5276
21
+ S 40.2356 53.5009 91.5444
22
+ S 40.2711 53.4885 91.5499
23
+ S 40.3901 53.4354 91.5165
24
+ S 40.4921 53.3808 91.5081
25
+ S 40.5105 53.3233 91.4476
26
+ S 40.5607 53.3746 91.3652
27
+ S 40.5444 53.3973 91.3008
28
+ S 40.5380 53.3234 91.2937
29
+ S 40.5832 53.2844 91.3577
30
+ S 40.6070 53.1501 91.4970
31
+ S 40.6272 53.1630 91.6531
32
+ S 40.6988 53.2271 91.8624
33
+ S 40.6768 53.3375 92.2672
34
+ S 40.5897 53.3932 92.6324
35
+ S 40.7488 53.5229 92.7626
36
+ S 40.9157 53.5334 92.7093
37
+ S 41.2043 53.4857 92.8365
38
+ S 41.4294 53.5270 92.9156
39
+ S 41.4201 53.5816 92.9623
40
+ S 41.5302 53.6998 93.0922
41
+ S 41.5321 53.8067 93.1180
42
+ S 41.6202 53.9060 93.1389
43
+ S 41.4800 54.0587 93.1973
44
+ S 41.2467 54.0189 93.2044
45
+ S 41.1301 53.9055 93.2536
46
+ S 41.1360 53.7349 93.4006
47
+ S 41.2458 53.6176 93.4848
48
+ S 41.2567 53.7269 93.5504
49
+ S 41.3579 53.7005 93.7346
50
+ S 41.4222 53.6920 93.9174
51
+ S 41.3895 53.6814 94.0581
52
+ S 41.3727 53.6142 94.2378
53
+ S 41.2764 53.5892 94.3966
54
+ S 41.2030 53.4797 94.5934
55
+ S 41.1239 53.3270 94.7012
56
+ S 41.0529 53.2763 94.7094
57
+ S 40.8914 53.3334 94.8174
58
+ S 40.7372 53.4000 94.9458
59
+ S 40.6989 53.5941 95.0587
60
+ S 40.6624 53.6471 95.2333
61
+ S 40.5959 53.6836 95.3863
62
+ S 40.5023 53.6529 95.6342
63
+ S 40.4760 53.5968 95.6712
64
+ S 40.4660 53.5762 95.6889
65
+ S 40.6102 53.5711 95.7455
66
+ S 40.6373 53.4945 95.8629
67
+ S 40.5792 53.4789 96.0191
68
+ S 40.5445 53.4771 96.2334
69
+ S 40.5177 53.5230 96.3049
70
+ S 40.5784 53.5811 96.3346
71
+ S 40.6625 53.6062 96.4159
72
+ S 40.7666 53.5837 96.4712
73
+ S 40.8113 53.4574 96.4309
74
+ S 40.7988 53.4098 96.4854
75
+ S 40.7838 53.3960 96.5687
76
+ S 40.6573 53.4478 96.5905
77
+ S 40.6248 53.4066 96.5714
78
+ S 40.6392 53.2752 96.6922
1efc_ligand_native_689/MCpath21.xyz ADDED
@@ -0,0 +1,53 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 51
2
+ 51
3
+ S 40.9319 53.0968 91.9336
4
+ S 40.8313 53.2365 91.8967
5
+ S 40.8320 53.2902 91.8681
6
+ S 40.8410 53.2319 91.8026
7
+ S 40.7718 53.1516 91.7719
8
+ S 40.7472 53.2560 91.8424
9
+ S 40.7020 53.4434 91.8519
10
+ S 40.6478 53.6312 91.8538
11
+ S 40.6839 53.6403 91.9139
12
+ S 40.9629 53.9004 92.0164
13
+ S 40.9828 54.0309 92.1288
14
+ S 40.8434 54.1533 92.2370
15
+ S 40.7298 54.2716 92.0808
16
+ S 40.6903 54.2210 91.9093
17
+ S 40.6429 54.1941 91.8772
18
+ S 40.6238 54.2011 91.9481
19
+ S 40.5645 54.0762 92.0158
20
+ S 40.4539 53.9620 92.0170
21
+ S 40.4928 53.9405 92.1360
22
+ S 40.4381 54.0370 92.3060
23
+ S 40.2308 54.1359 92.4954
24
+ S 40.1733 54.4066 92.6239
25
+ S 40.2997 54.6630 92.6909
26
+ S 40.3572 54.7499 92.8483
27
+ S 40.4093 54.7993 92.9516
28
+ S 40.5171 54.8409 92.9795
29
+ S 40.5032 54.8032 93.0245
30
+ S 40.5249 54.6786 93.0871
31
+ S 40.5952 54.5744 93.1387
32
+ S 40.6031 54.5295 93.2174
33
+ S 40.5964 54.4924 93.3173
34
+ S 40.5471 54.4361 93.3845
35
+ S 40.5586 54.4047 93.4678
36
+ S 40.5954 54.3783 93.5772
37
+ S 40.6332 54.3710 93.6488
38
+ S 40.6281 54.3811 93.7249
39
+ S 40.6176 54.3745 93.7614
40
+ S 40.7225 54.3123 93.7631
41
+ S 40.7055 54.1609 93.7554
42
+ S 40.6388 54.0294 93.8532
43
+ S 40.5992 53.9974 94.0229
44
+ S 40.5712 53.9242 94.1705
45
+ S 40.5376 53.8540 94.2807
46
+ S 40.5268 53.6570 94.3882
47
+ S 41.0030 53.1265 94.1695
48
+ S 41.0813 52.5636 93.9058
49
+ S 41.0421 52.2420 93.4657
50
+ S 40.9267 51.9757 93.2890
51
+ S 40.7605 51.7036 93.2858
52
+ S 40.6459 51.5869 93.2130
53
+ S 40.5878 51.5051 93.0767
1efc_ligand_native_689/MCpath24.xyz ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 58
2
+ 58
3
+ S 40.6509 53.3761 91.2588
4
+ S 40.5876 53.3805 91.4305
5
+ S 40.5035 53.3463 91.6568
6
+ S 40.4265 53.4039 91.7827
7
+ S 40.4619 53.4706 91.8452
8
+ S 40.4566 53.4819 91.8563
9
+ S 40.4953 53.5149 91.8094
10
+ S 40.5304 53.4725 91.7753
11
+ S 40.5815 53.5352 91.7468
12
+ S 40.6086 53.6221 91.7768
13
+ S 40.5266 53.6906 91.8361
14
+ S 40.4899 53.7793 91.9232
15
+ S 40.5200 53.8347 92.0443
16
+ S 40.5213 53.7819 92.1842
17
+ S 40.4899 53.7195 92.3015
18
+ S 40.4394 53.7044 92.3366
19
+ S 40.3112 53.6368 92.4290
20
+ S 40.2161 53.5576 92.5761
21
+ S 40.1648 53.3842 92.6541
22
+ S 40.2328 53.3019 92.8087
23
+ S 40.2324 53.3026 92.9859
24
+ S 40.2344 53.4099 93.1577
25
+ S 40.3255 53.5208 93.3215
26
+ S 40.4368 53.5586 93.4555
27
+ S 40.5464 53.5595 93.5856
28
+ S 40.5660 53.6308 93.7659
29
+ S 40.4204 53.7370 93.8448
30
+ S 40.4049 53.8083 93.8894
31
+ S 40.4616 53.7485 93.9467
32
+ S 40.5229 53.7052 93.9639
33
+ S 40.5851 53.7377 93.8651
34
+ S 40.6572 53.7860 93.7010
35
+ S 40.6854 53.8578 93.6161
36
+ S 40.6663 53.8255 93.5025
37
+ S 40.5973 53.7661 93.4221
38
+ S 40.5542 53.7813 93.4817
39
+ S 40.4902 53.7232 93.6296
40
+ S 40.5357 53.5947 93.8841
41
+ S 40.6285 53.4931 94.1386
42
+ S 40.6419 53.4860 94.3006
43
+ S 40.6952 53.5414 94.5376
44
+ S 40.7448 53.5643 94.7612
45
+ S 40.6904 53.5819 94.8234
46
+ S 40.5189 53.4928 94.8033
47
+ S 40.3989 53.4128 94.6128
48
+ S 40.3733 53.3771 94.4037
49
+ S 40.4026 53.4738 94.2834
50
+ S 40.5017 53.4481 94.2603
51
+ S 40.5398 53.3755 94.4193
52
+ S 40.5845 53.4710 94.6406
53
+ S 40.6248 53.5692 94.9028
54
+ S 40.6983 53.5946 95.1828
55
+ S 40.7717 53.6463 95.4444
56
+ S 40.7871 53.6699 95.7070
57
+ S 40.8784 53.7059 95.9538
58
+ S 41.0319 53.7067 96.1673
59
+ S 41.1301 53.7057 96.4406
60
+ S 41.1793 53.7661 96.5775
1efc_ligand_native_689/MCpath25.xyz ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 38
2
+ 38
3
+ S 40.4782 53.3792 91.8143
4
+ S 40.5600 53.3922 91.7721
5
+ S 40.5575 53.3773 91.6479
6
+ S 40.6271 53.2978 91.5826
7
+ S 40.6780 53.2823 91.5955
8
+ S 40.7034 53.4131 91.6048
9
+ S 40.6778 53.5175 91.5845
10
+ S 40.6705 53.5211 91.6852
11
+ S 40.7024 53.4713 91.8785
12
+ S 40.7325 53.4933 92.0951
13
+ S 40.6800 53.5803 92.1983
14
+ S 40.6609 53.6215 92.2899
15
+ S 40.6262 53.5989 92.3417
16
+ S 40.7165 53.5787 92.3599
17
+ S 41.0189 53.4821 92.3470
18
+ S 40.9651 53.3102 92.4321
19
+ S 41.0386 53.1501 92.5445
20
+ S 41.0780 53.0603 92.7316
21
+ S 40.8352 52.9927 93.0154
22
+ S 40.5637 53.0346 93.2359
23
+ S 40.4660 53.1706 93.2555
24
+ S 40.2977 53.4179 93.3927
25
+ S 40.0287 53.7017 93.5697
26
+ S 39.8383 53.8884 93.6861
27
+ S 39.7142 53.7904 93.7192
28
+ S 39.5900 53.6910 93.7379
29
+ S 39.5257 53.7187 93.7260
30
+ S 39.6946 53.8090 93.8022
31
+ S 39.8013 53.9054 93.7955
32
+ S 39.8588 53.9431 93.6986
33
+ S 39.9887 53.9021 93.7208
34
+ S 40.1450 53.9493 93.7876
35
+ S 40.3156 53.9552 93.9472
36
+ S 40.4043 53.9817 94.1267
37
+ S 40.4004 54.0719 94.2569
38
+ S 40.3763 54.1108 94.4765
39
+ S 40.4707 54.2376 94.7237
40
+ S 40.5339 54.2684 94.8023
1efc_ligand_native_689/MCpath26.xyz ADDED
@@ -0,0 +1,77 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 75
2
+ 75
3
+ S 40.5431 53.3697 91.3891
4
+ S 40.4715 53.3071 91.4490
5
+ S 40.4092 53.2104 91.5114
6
+ S 40.4223 53.1492 91.5589
7
+ S 40.4327 53.1770 91.5811
8
+ S 40.5163 53.2245 91.5957
9
+ S 40.5325 53.3440 91.5173
10
+ S 40.5234 53.3880 91.5015
11
+ S 40.5403 53.4222 91.4520
12
+ S 40.4701 53.5092 91.3511
13
+ S 40.4048 53.5651 91.2828
14
+ S 40.3982 53.5957 91.3245
15
+ S 40.3966 53.6054 91.3956
16
+ S 40.4480 53.5486 91.4904
17
+ S 40.4189 53.4446 91.5416
18
+ S 40.3559 53.3404 91.4728
19
+ S 40.4828 53.2664 91.4391
20
+ S 40.5802 53.3195 91.4117
21
+ S 40.6537 53.4307 91.4025
22
+ S 40.6098 53.5401 91.4074
23
+ S 40.6017 53.4703 91.3587
24
+ S 40.5405 53.3824 91.3733
25
+ S 40.4711 53.3332 91.3891
26
+ S 40.4124 53.4552 91.4170
27
+ S 40.4486 53.4716 91.4647
28
+ S 40.4967 53.4767 91.4566
29
+ S 40.4154 53.4834 91.5036
30
+ S 40.2395 53.4697 91.6239
31
+ S 40.2801 53.4540 91.7891
32
+ S 40.3222 53.5040 92.1007
33
+ S 40.4583 53.5813 92.3891
34
+ S 40.5130 53.5715 92.7119
35
+ S 40.4633 53.5245 93.0372
36
+ S 40.4599 53.5662 93.2630
37
+ S 40.5381 53.5260 93.3886
38
+ S 40.4909 53.5905 93.3489
39
+ S 40.5107 53.5724 93.3194
40
+ S 40.6069 53.6571 93.3588
41
+ S 40.6109 53.7836 93.4320
42
+ S 40.5956 53.7636 93.5555
43
+ S 40.5247 53.5878 93.6692
44
+ S 40.3907 53.4206 93.6944
45
+ S 40.3787 53.3394 93.7542
46
+ S 40.3678 53.3368 93.8316
47
+ S 40.2939 53.4217 93.8745
48
+ S 40.1918 53.4600 93.8802
49
+ S 39.9659 53.5923 93.7813
50
+ S 39.7730 53.5792 93.6537
51
+ S 39.6130 53.4768 93.6853
52
+ S 39.5280 53.5212 93.7301
53
+ S 39.4726 53.5323 93.8440
54
+ S 39.4481 53.5114 93.9779
55
+ S 39.4558 53.4415 94.1134
56
+ S 39.4333 53.3996 94.2995
57
+ S 39.3690 53.3679 94.4887
58
+ S 39.2101 53.2571 94.7097
59
+ S 39.1644 53.1459 94.9778
60
+ S 39.2329 53.0830 95.2426
61
+ S 39.3076 53.2243 95.4046
62
+ S 39.4699 53.3245 95.5280
63
+ S 39.4865 53.4606 95.6623
64
+ S 39.5688 53.5336 95.5927
65
+ S 39.7211 53.5875 95.5781
66
+ S 39.9085 53.6109 95.6466
67
+ S 40.0249 53.6982 95.6971
68
+ S 40.0461 53.8190 95.7803
69
+ S 40.0987 53.8365 95.8843
70
+ S 40.1931 53.7978 95.9579
71
+ S 40.2613 53.7911 96.0609
72
+ S 40.2758 53.7855 96.1105
73
+ S 40.3049 53.7059 96.1111
74
+ S 40.3565 53.7016 96.1740
75
+ S 40.4303 53.7399 96.2825
76
+ S 40.4577 53.8017 96.4505
77
+ S 40.5252 53.8280 96.6595
1efc_ligand_native_689/MCpath27.xyz ADDED
@@ -0,0 +1,44 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 42
2
+ 42
3
+ S 40.6992 53.2760 91.7075
4
+ S 40.7443 53.2320 91.6488
5
+ S 40.8172 53.0639 91.6578
6
+ S 40.8235 52.9933 91.6546
7
+ S 40.7646 53.0953 91.6333
8
+ S 40.8029 53.0875 91.6360
9
+ S 40.8957 53.1112 91.6139
10
+ S 40.9329 53.3111 91.6363
11
+ S 41.0110 53.4430 91.6319
12
+ S 40.9840 53.4661 91.6972
13
+ S 40.9216 53.5145 91.7774
14
+ S 40.9208 53.4080 91.8457
15
+ S 40.8766 53.3451 91.9913
16
+ S 40.8053 53.2033 92.2176
17
+ S 40.9047 53.1530 92.3204
18
+ S 41.0377 53.2992 92.4313
19
+ S 40.9788 53.4078 92.4778
20
+ S 40.9887 53.6348 92.5492
21
+ S 40.8733 53.8374 92.5876
22
+ S 40.8586 53.9526 92.6167
23
+ S 40.8997 54.0891 92.6173
24
+ S 41.0166 54.1942 92.6428
25
+ S 40.8946 54.2036 92.7143
26
+ S 40.6630 54.1292 92.8562
27
+ S 40.4699 54.1330 93.0062
28
+ S 40.4353 54.1270 93.0744
29
+ S 40.4316 54.1572 93.0893
30
+ S 40.4439 54.2465 93.1410
31
+ S 40.3873 54.3569 93.1478
32
+ S 40.4483 54.4254 93.1932
33
+ S 40.4986 54.4849 93.2805
34
+ S 40.4707 54.3995 93.3142
35
+ S 40.4055 54.3938 93.2643
36
+ S 40.4161 54.5299 93.2964
37
+ S 40.4847 54.6534 93.4976
38
+ S 40.4671 54.7221 93.7548
39
+ S 40.3285 54.6854 94.0656
40
+ S 40.1873 54.7741 94.2784
41
+ S 40.0103 54.8538 94.5872
42
+ S 39.8105 54.8069 94.7245
43
+ S 39.6508 54.7385 94.8282
44
+ S 39.5387 54.7045 94.9602
1efc_ligand_native_689/MCpath29.xyz ADDED
@@ -0,0 +1,12 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 10
2
+ 10
3
+ S 40.3813 53.4032 90.9893
4
+ S 40.3870 53.4392 91.0610
5
+ S 40.4009 53.4173 91.1572
6
+ S 40.4039 53.3266 91.2236
7
+ S 40.4421 53.2593 91.3487
8
+ S 40.7654 53.7607 91.4678
9
+ S 40.7877 54.2576 91.4538
10
+ S 40.8518 54.4419 91.4349
11
+ S 41.0282 54.3614 91.3495
12
+ S 41.0180 54.2345 91.4060
1efc_ligand_native_689/MCpath3.xyz ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 89
2
+ 89
3
+ S 40.7999 54.0896 92.6135
4
+ S 40.8067 54.1464 92.5099
5
+ S 40.8176 54.1314 92.4140
6
+ S 40.9451 54.2107 92.3722
7
+ S 41.0276 54.3274 92.3296
8
+ S 41.0089 54.3767 92.2430
9
+ S 41.0434 54.3804 92.2567
10
+ S 40.9959 54.3061 92.2321
11
+ S 40.8910 54.2883 92.2421
12
+ S 40.9429 54.2542 92.1968
13
+ S 41.0644 54.3006 92.1171
14
+ S 41.0385 54.3415 92.0206
15
+ S 40.9039 54.3405 92.0290
16
+ S 40.7259 54.3337 91.9660
17
+ S 40.6004 54.3922 91.8208
18
+ S 40.5182 54.4364 91.7590
19
+ S 40.3876 54.5539 91.9325
20
+ S 40.2642 54.6584 92.2655
21
+ S 40.0380 54.7225 92.4628
22
+ S 39.7963 54.6787 92.4563
23
+ S 39.5522 54.6079 92.4204
24
+ S 39.3699 54.6169 92.4865
25
+ S 39.2166 54.6373 92.5021
26
+ S 39.1137 54.7092 92.4095
27
+ S 39.1206 54.6810 92.3492
28
+ S 39.1802 54.6436 92.2203
29
+ S 39.3236 54.6694 92.2096
30
+ S 39.5150 54.7088 92.2494
31
+ S 39.6683 54.7659 92.2541
32
+ S 39.7440 54.7880 92.3154
33
+ S 39.8179 54.7172 92.3175
34
+ S 39.8003 54.5707 92.3467
35
+ S 39.8074 54.4593 92.4809
36
+ S 39.7356 54.3986 92.4508
37
+ S 39.5937 54.3966 92.3348
38
+ S 39.5955 54.4236 92.2505
39
+ S 39.6176 54.4681 92.1879
40
+ S 39.7083 54.5141 92.2259
41
+ S 39.8365 54.5514 92.3023
42
+ S 39.7954 54.5386 92.3761
43
+ S 39.7597 54.5940 92.4684
44
+ S 39.7361 54.5525 92.6545
45
+ S 39.6992 54.5225 92.9285
46
+ S 39.7095 54.5253 93.2750
47
+ S 39.6738 54.4678 93.6146
48
+ S 39.6808 54.4788 93.8988
49
+ S 39.8052 54.5504 93.9857
50
+ S 39.9006 54.5480 93.9758
51
+ S 39.7654 54.4896 93.9589
52
+ S 39.7038 54.4559 93.8589
53
+ S 39.7000 54.4607 93.7161
54
+ S 39.5582 54.4827 93.6365
55
+ S 39.3521 54.4092 93.5786
56
+ S 39.1263 54.3227 93.7107
57
+ S 39.0730 54.2540 93.8683
58
+ S 39.0539 54.1901 93.9290
59
+ S 39.0219 54.0820 93.8391
60
+ S 38.8218 54.0019 93.7953
61
+ S 38.6168 53.9274 93.6938
62
+ S 38.4750 53.9273 93.6921
63
+ S 38.3700 54.0689 93.7753
64
+ S 38.3237 54.3210 93.9507
65
+ S 38.2646 54.4921 94.0518
66
+ S 38.0988 54.6534 94.1847
67
+ S 38.0991 54.7320 94.3973
68
+ S 38.0651 54.7048 94.5020
69
+ S 38.1648 54.6171 94.5391
70
+ S 38.0976 54.5980 94.6263
71
+ S 38.0371 54.5681 94.7041
72
+ S 38.0771 54.5197 94.8368
73
+ S 38.1186 54.5401 94.8757
74
+ S 37.9860 54.6320 94.8394
75
+ S 37.9788 54.7137 94.8507
76
+ S 38.0016 54.8871 94.7067
77
+ S 38.0929 55.1086 94.6527
78
+ S 38.1273 55.2807 94.5355
79
+ S 38.1778 55.3973 94.4461
80
+ S 38.2924 55.6206 94.3722
81
+ S 38.4318 55.9069 94.3016
82
+ S 38.3644 56.1962 94.2950
83
+ S 38.4261 56.4405 94.3353
84
+ S 38.5979 56.7265 94.3126
85
+ S 38.6934 56.8996 94.3165
86
+ S 38.5877 57.0305 94.2197
87
+ S 38.4572 57.1136 94.3160
88
+ S 38.3494 57.1942 94.4688
89
+ S 38.3007 57.2651 94.5559
90
+ S 38.2571 57.4255 94.7121
91
+ S 38.2444 57.4267 94.7602
1efc_ligand_native_689/MCpath30.xyz ADDED
@@ -0,0 +1,77 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 75
2
+ 75
3
+ S 40.4626 53.5121 91.6136
4
+ S 40.5274 53.4653 91.6027
5
+ S 40.4763 53.4406 91.6018
6
+ S 40.4767 53.4197 91.5751
7
+ S 40.5261 53.4011 91.5322
8
+ S 40.6080 53.4057 91.4705
9
+ S 40.6634 53.3659 91.4426
10
+ S 40.6600 53.2304 91.4182
11
+ S 40.6548 53.1909 91.3899
12
+ S 40.6515 53.1964 91.4097
13
+ S 40.6784 53.1905 91.4733
14
+ S 40.7136 53.2506 91.5168
15
+ S 40.8302 53.2932 91.6918
16
+ S 40.7908 53.3124 91.8715
17
+ S 40.7118 53.3662 92.1687
18
+ S 40.5117 53.5126 92.5366
19
+ S 40.3941 53.6992 92.8300
20
+ S 40.2827 53.9993 92.9694
21
+ S 40.2665 54.1819 92.9526
22
+ S 40.2460 54.2157 92.9349
23
+ S 40.1857 54.1726 92.9385
24
+ S 40.2559 54.0847 92.9349
25
+ S 40.3040 54.0104 92.8248
26
+ S 40.4003 54.0127 92.6668
27
+ S 40.4706 54.1008 92.5677
28
+ S 40.4767 54.1953 92.4632
29
+ S 40.4554 54.2456 92.4057
30
+ S 40.4470 54.3518 92.4125
31
+ S 40.3874 54.3388 92.4484
32
+ S 40.4968 54.3273 92.4589
33
+ S 40.5855 54.3276 92.5061
34
+ S 40.7375 54.4124 92.5971
35
+ S 40.7922 54.4668 92.6497
36
+ S 40.7500 54.4336 92.7425
37
+ S 40.6698 54.4271 92.9899
38
+ S 40.6592 54.4053 93.3009
39
+ S 40.6290 54.3470 93.5863
40
+ S 40.6427 54.2049 93.7692
41
+ S 40.5701 54.1692 93.8686
42
+ S 40.4936 54.0960 93.9837
43
+ S 40.4557 53.9813 94.0907
44
+ S 40.3481 53.9044 94.1317
45
+ S 40.2453 53.8426 94.1328
46
+ S 40.1995 53.7505 94.2115
47
+ S 40.2650 53.6351 94.2843
48
+ S 40.4848 53.3949 94.0467
49
+ S 40.6981 53.2000 93.8039
50
+ S 40.7467 52.8617 93.8482
51
+ S 40.8084 52.4949 93.8196
52
+ S 40.7186 52.0166 93.8260
53
+ S 40.5495 51.6044 93.7500
54
+ S 40.4622 51.2770 93.6615
55
+ S 40.4751 51.0287 93.7054
56
+ S 40.4879 51.0363 93.8260
57
+ S 40.5044 51.2280 93.9659
58
+ S 40.6751 51.3933 94.0707
59
+ S 40.8071 51.5667 94.2660
60
+ S 40.9483 51.7198 94.5438
61
+ S 40.9310 51.8839 94.6171
62
+ S 40.9834 51.9806 94.6301
63
+ S 40.9523 52.0448 94.7280
64
+ S 40.8636 52.1310 94.8606
65
+ S 40.8896 52.2289 95.0114
66
+ S 40.8714 52.3168 95.2158
67
+ S 40.8606 52.3831 95.4051
68
+ S 40.8272 52.4407 95.5180
69
+ S 40.8124 52.4221 95.6293
70
+ S 40.7575 52.3974 95.6823
71
+ S 40.6215 52.4860 95.7264
72
+ S 40.4802 52.6039 95.8129
73
+ S 40.3525 52.7138 95.9872
74
+ S 40.3556 52.8892 96.1970
75
+ S 40.4930 53.0419 96.3370
76
+ S 40.6314 53.2428 96.5411
77
+ S 40.6426 53.4114 96.7192
1efc_ligand_native_689/MCpath31.xyz ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 118
2
+ 118
3
+ S 40.2961 54.1646 92.0244
4
+ S 40.4225 53.9103 92.0106
5
+ S 40.4982 53.8205 91.9398
6
+ S 40.5725 53.7203 91.8974
7
+ S 40.7222 53.7053 91.7851
8
+ S 40.7399 53.7262 91.7583
9
+ S 40.7052 53.8072 91.7689
10
+ S 40.7123 53.8711 91.8191
11
+ S 40.6662 53.8442 91.9319
12
+ S 40.7478 53.7073 92.1085
13
+ S 40.9895 53.5905 92.3014
14
+ S 41.0665 53.4273 92.5020
15
+ S 40.9129 53.3650 92.6096
16
+ S 40.9750 53.3615 92.5998
17
+ S 41.0630 53.4034 92.6412
18
+ S 41.0816 53.3745 92.7897
19
+ S 40.9946 53.5060 92.9080
20
+ S 40.8540 53.7102 92.8601
21
+ S 40.6822 53.7878 92.6470
22
+ S 40.5609 53.7621 92.5393
23
+ S 40.4579 53.8416 92.3995
24
+ S 40.2952 53.7787 92.3132
25
+ S 40.1903 53.6256 92.2533
26
+ S 40.0293 53.5741 92.3375
27
+ S 39.7646 53.5561 92.4300
28
+ S 39.4901 53.5347 92.5860
29
+ S 39.2530 53.4916 92.8650
30
+ S 39.0593 53.4737 93.0497
31
+ S 38.8948 53.5418 93.0824
32
+ S 38.7757 53.5196 93.0483
33
+ S 38.6947 53.4590 92.8946
34
+ S 38.6719 53.4695 92.8162
35
+ S 38.6794 53.4722 92.8129
36
+ S 38.7365 53.5101 92.7861
37
+ S 38.8266 53.5152 92.7751
38
+ S 38.7926 53.5954 92.8285
39
+ S 38.7121 53.7821 92.8407
40
+ S 38.6917 53.9797 92.7720
41
+ S 38.6667 54.2396 92.7596
42
+ S 38.6351 54.4773 92.8549
43
+ S 38.4959 54.8812 93.0330
44
+ S 38.3559 55.2776 93.1417
45
+ S 38.2957 55.6864 93.1792
46
+ S 38.4548 55.7535 93.2805
47
+ S 38.5827 55.7353 93.3705
48
+ S 38.4778 55.7366 93.4637
49
+ S 38.4649 55.6911 93.5747
50
+ S 38.5436 55.6095 93.5561
51
+ S 38.6719 55.4694 93.1586
52
+ S 39.0484 55.2108 92.8101
53
+ S 39.3395 54.9090 92.6739
54
+ S 39.5369 54.9699 92.7803
55
+ S 39.8037 55.0070 93.0595
56
+ S 40.1576 54.8635 93.2943
57
+ S 40.5131 54.7746 93.6076
58
+ S 40.7678 54.6886 93.9360
59
+ S 40.9421 54.5309 94.1404
60
+ S 41.1501 54.4236 94.4254
61
+ S 41.3626 54.2839 94.6447
62
+ S 41.4453 54.1111 94.7700
63
+ S 41.4769 54.0318 94.8541
64
+ S 41.4832 53.9598 94.8930
65
+ S 41.3708 53.8318 94.9155
66
+ S 41.4183 53.7669 94.9773
67
+ S 41.4894 53.6431 95.0018
68
+ S 41.4425 53.5429 95.0523
69
+ S 41.1442 53.4653 95.0002
70
+ S 40.9722 53.4436 95.0015
71
+ S 40.9503 53.3440 94.9525
72
+ S 40.7541 53.2414 94.9445
73
+ S 40.6447 53.1963 95.0107
74
+ S 40.6116 53.1652 95.0945
75
+ S 40.5379 53.1819 95.2214
76
+ S 40.3972 53.2378 95.2995
77
+ S 40.2748 53.3472 95.3820
78
+ S 40.1941 53.4822 95.5212
79
+ S 40.0770 53.5863 95.7126
80
+ S 40.0115 53.7550 95.8257
81
+ S 39.8041 53.9314 95.8413
82
+ S 39.5953 54.0601 95.8635
83
+ S 39.4762 54.2732 95.8699
84
+ S 39.4441 54.5837 95.8439
85
+ S 39.3479 54.9124 95.8435
86
+ S 39.3257 55.2293 95.7956
87
+ S 39.3878 55.5164 95.8849
88
+ S 39.3758 55.7963 96.0020
89
+ S 39.2934 55.9609 96.1173
90
+ S 39.0713 56.1660 96.2208
91
+ S 38.9784 56.3374 96.2934
92
+ S 38.9661 56.4380 96.3295
93
+ S 38.8384 56.5219 96.4135
94
+ S 38.6148 56.6496 96.5223
95
+ S 38.6317 56.6567 96.6734
96
+ S 38.6796 56.9363 96.7672
97
+ S 38.7484 57.1755 96.8877
98
+ S 38.8871 57.2833 97.0926
99
+ S 38.8091 57.4539 97.3622
100
+ S 38.6875 57.6861 97.5727
101
+ S 38.7548 57.8147 97.7640
102
+ S 38.8764 57.8137 97.8718
103
+ S 38.9832 57.7537 97.9874
104
+ S 38.7924 57.7443 98.0415
105
+ S 38.6791 57.6904 98.1261
106
+ S 38.6213 57.6279 98.2285
107
+ S 38.6031 57.4973 98.4131
108
+ S 38.6505 57.4450 98.5412
109
+ S 38.6180 57.5758 98.7116
110
+ S 38.4951 57.6687 98.9310
111
+ S 38.3988 57.7295 99.0436
112
+ S 38.4158 57.7142 99.0586
113
+ S 38.4568 57.6244 99.1382
114
+ S 38.3689 57.6103 99.1606
115
+ S 38.3245 57.5413 99.1911
116
+ S 38.3365 57.4372 99.3180
117
+ S 38.3675 57.3860 99.4321
118
+ S 38.3221 57.4261 99.5553
119
+ S 38.3990 57.4532 99.7230
120
+ S 38.5130 57.5045 99.8195
1efc_ligand_native_689/MCpath32.xyz ADDED
@@ -0,0 +1,140 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 138
2
+ 138
3
+ S 40.2941 53.1514 91.4964
4
+ S 40.3360 53.2170 91.4147
5
+ S 40.2698 53.2998 91.3611
6
+ S 40.2681 53.2978 91.3422
7
+ S 40.2766 53.3376 91.3389
8
+ S 40.2931 53.3035 91.4111
9
+ S 40.2276 53.2314 91.4513
10
+ S 40.2592 53.1725 91.4399
11
+ S 40.2423 53.2414 91.4516
12
+ S 40.3395 53.3431 91.5495
13
+ S 40.4870 53.3248 91.6181
14
+ S 40.5472 53.3773 91.6574
15
+ S 40.5474 53.4460 91.6842
16
+ S 40.5465 53.4500 91.8316
17
+ S 40.5473 53.4655 92.0183
18
+ S 40.5645 53.5563 92.2044
19
+ S 40.6628 53.7870 92.4331
20
+ S 40.6339 54.1030 92.6268
21
+ S 40.6452 54.1995 92.7121
22
+ S 40.6139 54.2194 92.7505
23
+ S 40.6550 54.2706 92.7887
24
+ S 40.7509 54.2737 92.9360
25
+ S 40.7152 54.2597 93.0498
26
+ S 40.6911 54.1523 93.1247
27
+ S 40.5786 53.9241 93.2099
28
+ S 40.5135 53.7577 93.2562
29
+ S 40.3473 53.5756 93.2005
30
+ S 40.1815 53.3873 93.0870
31
+ S 39.9324 53.2599 93.1350
32
+ S 39.7713 53.1610 93.3221
33
+ S 39.7787 53.1304 93.4883
34
+ S 39.7024 53.0793 93.6308
35
+ S 39.6936 53.0626 93.7217
36
+ S 39.5615 53.0558 93.7990
37
+ S 39.5475 53.0994 94.0220
38
+ S 39.6608 53.1745 94.2697
39
+ S 39.7573 53.2755 94.4679
40
+ S 39.8325 53.2992 94.6020
41
+ S 39.8497 53.3489 94.6753
42
+ S 39.8471 53.4234 94.7134
43
+ S 39.9114 53.4894 94.7192
44
+ S 39.9877 53.5626 94.7539
45
+ S 39.9700 53.5514 94.8172
46
+ S 39.9350 53.5771 94.8784
47
+ S 39.9323 53.5650 94.8836
48
+ S 40.0796 53.4376 94.9744
49
+ S 40.3329 53.3625 95.1715
50
+ S 40.6316 53.4355 95.3874
51
+ S 40.7942 53.5142 95.5223
52
+ S 40.8883 53.4480 95.6706
53
+ S 40.8981 53.4632 95.6431
54
+ S 40.6748 53.5165 95.6052
55
+ S 40.4879 53.5245 95.7435
56
+ S 40.4046 53.5604 95.9809
57
+ S 40.3412 53.6183 96.1740
58
+ S 40.2865 53.7476 96.1179
59
+ S 40.3384 53.8356 96.2092
60
+ S 40.2688 53.8607 96.2733
61
+ S 40.1687 53.8499 96.3491
62
+ S 40.0852 53.8845 96.5244
63
+ S 39.9294 53.9922 96.7010
64
+ S 39.9074 54.1341 96.8010
65
+ S 39.7985 54.2321 96.8658
66
+ S 39.8168 54.2676 96.9349
67
+ S 39.8598 54.3048 97.0496
68
+ S 39.8507 54.4756 97.2635
69
+ S 39.7719 54.6056 97.4183
70
+ S 39.7167 54.7409 97.6310
71
+ S 39.7672 54.8182 97.6875
72
+ S 39.8594 54.8514 97.7081
73
+ S 39.8826 54.8994 97.7707
74
+ S 39.8395 55.0093 97.8659
75
+ S 39.8746 55.1804 98.0075
76
+ S 39.9658 55.2315 98.0996
77
+ S 40.0359 55.2130 98.1728
78
+ S 40.1478 55.3507 98.1340
79
+ S 40.0832 55.5277 98.0787
80
+ S 39.9724 55.6918 98.1458
81
+ S 39.8629 55.7462 98.3251
82
+ S 39.8707 55.8529 98.4862
83
+ S 39.9186 55.9567 98.6193
84
+ S 39.7940 56.0001 98.6258
85
+ S 39.7401 56.1075 98.5961
86
+ S 39.7277 56.1791 98.4900
87
+ S 39.7026 56.2339 98.3496
88
+ S 39.6787 56.3704 98.2769
89
+ S 39.6990 56.4825 98.3536
90
+ S 39.7912 56.7506 98.5641
91
+ S 40.0282 57.2439 98.6003
92
+ S 40.0372 57.4057 98.5418
93
+ S 39.9445 57.5291 98.4804
94
+ S 39.9236 57.7128 98.4341
95
+ S 39.9297 57.9925 98.4216
96
+ S 40.0092 58.2017 98.4439
97
+ S 40.0950 58.3317 98.5179
98
+ S 39.9957 58.3443 98.5561
99
+ S 39.8404 58.3552 98.4872
100
+ S 39.7770 58.4618 98.4137
101
+ S 39.8224 58.5674 98.3852
102
+ S 39.8166 58.6252 98.3416
103
+ S 39.6666 58.6203 98.3569
104
+ S 39.5939 58.6228 98.4608
105
+ S 39.6098 58.5715 98.6135
106
+ S 39.5654 58.5275 98.7703
107
+ S 39.5451 58.4691 98.8971
108
+ S 39.4110 58.4263 99.0291
109
+ S 39.2914 58.4144 99.0603
110
+ S 39.1985 58.5187 99.1510
111
+ S 39.1745 58.7246 99.2900
112
+ S 39.2009 58.9105 99.5403
113
+ S 39.2568 59.0072 99.7341
114
+ S 39.2693 59.1146 99.7720
115
+ S 39.3055 59.2176 99.7075
116
+ S 39.3455 59.2485 99.6437
117
+ S 39.3592 59.2261 99.5365
118
+ S 39.3144 59.1855 99.4195
119
+ S 39.3456 59.2349 99.4516
120
+ S 39.2546 59.3230 99.6104
121
+ S 39.2820 59.4195 99.7446
122
+ S 39.3080 59.4094 99.9247
123
+ S 39.2439 59.3376 100.1607
124
+ S 39.2682 59.4108 100.4948
125
+ S 39.2863 59.3579 100.7973
126
+ S 39.3301 59.3264 101.0372
127
+ S 39.3344 59.2440 101.1997
128
+ S 39.3506 59.2550 101.3574
129
+ S 39.2864 59.2640 101.4179
130
+ S 39.1919 59.1897 101.5343
131
+ S 39.1422 59.1575 101.6087
132
+ S 39.1262 59.2507 101.6412
133
+ S 39.1398 59.3930 101.7416
134
+ S 39.0923 59.4773 101.8141
135
+ S 39.0799 59.5868 101.8689
136
+ S 39.0064 59.6666 101.9550
137
+ S 38.7906 59.7371 102.0029
138
+ S 38.5381 59.8349 102.0120
139
+ S 38.3374 59.9608 102.0449
140
+ S 38.1572 60.0458 102.2031
1efc_ligand_native_689/MCpath33.xyz ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 135
2
+ 135
3
+ S 40.5794 53.6783 91.5871
4
+ S 40.5135 53.7179 91.5672
5
+ S 40.4913 53.7007 91.5529
6
+ S 40.4731 53.6821 91.5913
7
+ S 40.5013 53.6163 91.6541
8
+ S 40.4462 53.5564 91.7702
9
+ S 40.2726 53.6933 91.8320
10
+ S 40.1438 53.6944 91.9241
11
+ S 40.0036 53.7857 91.9506
12
+ S 39.8854 53.8385 91.9587
13
+ S 39.7661 53.8241 92.0545
14
+ S 39.6448 53.6885 92.0937
15
+ S 39.5582 53.7931 92.0136
16
+ S 39.6463 53.7831 92.0690
17
+ S 39.7307 53.8642 92.3102
18
+ S 39.7318 54.0324 92.5321
19
+ S 39.6530 54.2033 92.5945
20
+ S 39.7236 54.3219 92.6262
21
+ S 39.7210 54.4420 92.6529
22
+ S 39.8090 54.5722 92.6349
23
+ S 39.9821 54.5924 92.7876
24
+ S 40.0810 54.6297 92.9102
25
+ S 40.1053 54.6153 92.9279
26
+ S 40.0270 54.6804 92.9775
27
+ S 39.9554 54.7697 93.0577
28
+ S 39.9517 54.7985 93.1768
29
+ S 39.9005 54.7048 93.3026
30
+ S 39.7391 54.6655 93.4331
31
+ S 39.6519 54.6250 93.5778
32
+ S 39.5496 54.6491 93.7450
33
+ S 39.5527 54.6072 93.8293
34
+ S 39.5330 54.4866 94.0149
35
+ S 39.6332 54.4175 94.2716
36
+ S 39.7122 54.3582 94.5376
37
+ S 39.6111 54.2943 94.7403
38
+ S 39.5323 54.2206 94.8511
39
+ S 39.6067 54.1719 94.8680
40
+ S 39.5336 54.1130 94.8346
41
+ S 39.6135 54.0482 94.8025
42
+ S 39.6613 53.9223 94.7668
43
+ S 39.7553 53.7997 94.8533
44
+ S 39.8269 53.7174 94.9278
45
+ S 39.7948 53.6434 95.0037
46
+ S 39.7223 53.6288 95.0880
47
+ S 39.6234 53.6113 95.2763
48
+ S 39.4867 53.6483 95.4371
49
+ S 39.4827 53.7059 95.5286
50
+ S 39.5656 53.6966 95.5495
51
+ S 39.5642 53.6819 95.6472
52
+ S 39.6932 53.6231 95.7702
53
+ S 39.7898 53.6213 95.8836
54
+ S 39.7051 53.6511 95.9662
55
+ S 39.6177 53.7028 96.0886
56
+ S 39.7012 53.7560 96.2742
57
+ S 39.7786 53.8559 96.4640
58
+ S 39.8022 53.8795 96.6833
59
+ S 39.7906 53.9410 96.8092
60
+ S 39.8704 53.9640 96.8839
61
+ S 39.8507 54.1063 97.0341
62
+ S 39.6875 54.2382 97.2534
63
+ S 39.6543 54.3474 97.4528
64
+ S 39.5496 54.4968 97.5623
65
+ S 39.4224 54.6668 97.6203
66
+ S 39.3554 54.8278 97.6133
67
+ S 39.2720 54.9789 97.6971
68
+ S 39.2479 55.1521 97.7377
69
+ S 39.2500 55.2891 97.7282
70
+ S 39.3366 55.3730 97.7477
71
+ S 39.3825 55.3925 97.7746
72
+ S 39.4950 55.3532 97.7303
73
+ S 39.4814 55.3384 97.7356
74
+ S 39.4136 55.4210 97.8635
75
+ S 39.4899 55.5992 98.0206
76
+ S 39.5455 55.8347 98.2136
77
+ S 39.5660 55.9555 98.3680
78
+ S 39.5444 56.1039 98.3529
79
+ S 39.5710 56.3142 98.4051
80
+ S 39.5412 56.5479 98.5327
81
+ S 39.5249 56.7315 98.5757
82
+ S 39.5883 56.9032 98.6049
83
+ S 39.5963 56.9693 98.5977
84
+ S 39.6031 56.9994 98.6488
85
+ S 39.7011 57.0224 98.5829
86
+ S 39.7832 57.1309 98.4818
87
+ S 39.8306 57.3632 98.3660
88
+ S 39.9354 57.5561 98.2118
89
+ S 39.9464 57.7519 98.1363
90
+ S 39.9290 57.8658 98.1818
91
+ S 39.8172 57.9904 98.1622
92
+ S 39.7633 58.1921 98.1451
93
+ S 39.6665 58.3186 98.0930
94
+ S 39.6483 58.3916 98.0369
95
+ S 39.6903 58.3971 97.9937
96
+ S 39.6362 58.4470 97.9670
97
+ S 39.6178 58.4360 98.0219
98
+ S 39.6513 58.4771 98.0100
99
+ S 39.5120 58.4773 98.0135
100
+ S 39.4186 58.4504 98.1171
101
+ S 39.3289 58.4014 98.2229
102
+ S 39.3105 58.4619 98.3297
103
+ S 39.2906 58.4834 98.5028
104
+ S 39.2363 58.4262 98.7430
105
+ S 39.2156 58.3098 98.9788
106
+ S 39.1132 58.1960 99.1895
107
+ S 38.9667 58.1460 99.2911
108
+ S 38.7726 58.1782 99.4013
109
+ S 38.7293 58.1723 99.5000
110
+ S 38.5824 58.2625 99.6129
111
+ S 38.4897 58.3168 99.6559
112
+ S 38.5223 58.4072 99.7009
113
+ S 38.5950 58.5115 99.7585
114
+ S 38.7056 58.5590 99.7907
115
+ S 38.7674 58.5509 99.8756
116
+ S 38.7506 58.5238 99.9625
117
+ S 38.7536 58.4699 100.0868
118
+ S 38.6089 58.4852 100.1326
119
+ S 38.5317 58.4711 100.3263
120
+ S 38.5027 58.4665 100.5609
121
+ S 38.4783 58.4638 100.8723
122
+ S 38.3181 58.3603 101.0452
123
+ S 38.1298 58.3129 101.1565
124
+ S 38.0599 58.3353 101.2878
125
+ S 38.1073 58.4213 101.3740
126
+ S 38.0495 58.4123 101.4213
127
+ S 37.9236 58.3921 101.4812
128
+ S 37.8263 58.3928 101.5678
129
+ S 37.8543 58.3698 101.7100
130
+ S 37.8650 58.2700 101.7581
131
+ S 37.8184 58.2366 101.7706
132
+ S 37.7511 58.3528 101.7676
133
+ S 37.6924 58.4375 101.8042
134
+ S 37.5438 58.5838 101.8662
135
+ S 37.4168 58.6829 101.9158
136
+ S 37.3702 58.7650 102.0356
137
+ S 37.3993 58.9722 102.1954
1efc_ligand_native_689/MCpath35.xyz ADDED
@@ -0,0 +1,22 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 20
2
+ 20
3
+ S 40.6039 53.6987 91.9788
4
+ S 40.6264 53.7915 91.8812
5
+ S 40.7323 53.9417 91.8923
6
+ S 40.8285 54.0945 91.8858
7
+ S 40.7888 54.3032 91.8638
8
+ S 40.8047 54.3610 91.8016
9
+ S 40.7765 54.2939 91.8348
10
+ S 40.7428 54.1857 91.8571
11
+ S 40.7019 54.1062 91.8250
12
+ S 40.8108 54.0563 91.8509
13
+ S 40.8588 54.0597 91.8523
14
+ S 40.9682 54.0840 91.8951
15
+ S 40.9628 54.0793 92.0320
16
+ S 40.9302 53.9905 92.1927
17
+ S 40.9331 53.8888 92.3155
18
+ S 40.9418 53.8611 92.3043
19
+ S 40.8359 53.7696 92.3548
20
+ S 40.8593 53.6071 92.4463
21
+ S 40.8500 53.4581 92.5545
22
+ S 40.8767 53.4410 92.6575
1efc_ligand_native_689/MCpath36.xyz ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 115
2
+ 115
3
+ S 40.5950 53.5443 91.3027
4
+ S 40.5407 53.5957 91.3036
5
+ S 40.5145 53.7042 91.3185
6
+ S 40.4577 53.7128 91.3457
7
+ S 40.3915 53.6762 91.3032
8
+ S 40.4587 53.6897 91.2170
9
+ S 40.4320 53.5755 91.2155
10
+ S 40.4469 53.5340 91.1821
11
+ S 40.5324 53.5612 91.2674
12
+ S 40.5638 53.6225 91.4379
13
+ S 40.6630 53.5920 91.4637
14
+ S 40.6087 53.6457 91.5228
15
+ S 40.5358 53.6625 91.5587
16
+ S 40.5912 53.5571 91.5406
17
+ S 40.4292 53.5841 91.4650
18
+ S 40.3130 53.6038 91.4993
19
+ S 40.2440 53.5278 91.5827
20
+ S 40.2746 53.4028 91.6540
21
+ S 40.3814 53.2631 91.7859
22
+ S 40.4331 53.3163 91.9315
23
+ S 40.5020 53.3552 92.1792
24
+ S 40.6039 53.3953 92.4770
25
+ S 40.7285 53.5092 92.7919
26
+ S 40.7864 53.5898 92.9679
27
+ S 40.7742 53.5361 93.1590
28
+ S 40.6743 53.4951 93.2875
29
+ S 40.6612 53.4859 93.3246
30
+ S 40.5801 53.5034 93.4689
31
+ S 40.4987 53.5432 93.6604
32
+ S 40.4524 53.5889 93.7627
33
+ S 40.5418 53.6840 93.7797
34
+ S 40.5011 53.7702 93.7008
35
+ S 40.4473 53.7580 93.5920
36
+ S 40.3796 53.7321 93.5505
37
+ S 40.2986 53.7906 93.5636
38
+ S 40.1474 53.8780 93.6351
39
+ S 39.9712 54.0056 93.6868
40
+ S 39.8075 54.0979 93.6946
41
+ S 39.7255 54.1692 93.7210
42
+ S 39.6686 54.2358 93.7196
43
+ S 39.6774 54.1949 93.8174
44
+ S 39.7280 54.0387 93.8904
45
+ S 39.7551 53.9744 94.0209
46
+ S 39.7580 54.0126 94.1674
47
+ S 39.6447 54.1193 94.2518
48
+ S 39.4613 54.2466 94.3539
49
+ S 39.3476 54.2862 94.4345
50
+ S 39.2160 54.3327 94.5642
51
+ S 39.2328 54.4701 94.6916
52
+ S 39.2874 54.5422 94.7067
53
+ S 39.3563 54.5648 94.7824
54
+ S 39.5091 54.5173 94.8814
55
+ S 39.6474 54.4938 94.9266
56
+ S 39.7867 54.4648 95.0430
57
+ S 39.9191 54.4116 95.2312
58
+ S 40.0781 54.3875 95.4256
59
+ S 40.1495 54.5148 95.6539
60
+ S 40.0854 54.5463 95.8118
61
+ S 40.0398 54.5250 95.9432
62
+ S 39.9146 54.5581 95.9484
63
+ S 39.8926 54.4731 95.9319
64
+ S 39.7879 54.4995 96.0608
65
+ S 39.6476 54.5234 96.1495
66
+ S 39.5894 54.5770 96.1657
67
+ S 39.5890 54.6336 96.2148
68
+ S 39.4418 54.7063 96.5275
69
+ S 39.3933 54.7343 96.6800
70
+ S 39.3788 54.7741 96.7130
71
+ S 39.2284 54.8294 96.7694
72
+ S 39.1794 54.8970 96.8202
73
+ S 39.0194 55.0787 96.8233
74
+ S 38.8760 55.1977 96.8075
75
+ S 38.7119 55.2283 96.8292
76
+ S 38.5395 55.2128 96.9099
77
+ S 38.3530 55.1403 97.0208
78
+ S 38.2726 55.1718 97.1430
79
+ S 38.2152 55.1971 97.2298
80
+ S 38.1451 55.2588 97.2491
81
+ S 38.1799 55.4120 97.2209
82
+ S 38.1116 55.6013 97.1758
83
+ S 38.1194 55.6801 97.1051
84
+ S 38.2292 55.6661 97.0988
85
+ S 38.3150 55.7018 97.0604
86
+ S 38.4584 55.7571 97.0629
87
+ S 38.6072 55.8344 97.2103
88
+ S 38.6252 55.9212 97.4008
89
+ S 38.6866 56.0019 97.3718
90
+ S 38.8206 56.2525 97.4837
91
+ S 39.0348 56.4457 97.6198
92
+ S 39.1918 56.4822 97.9297
93
+ S 39.3424 56.4736 98.2225
94
+ S 39.4117 56.4412 98.4074
95
+ S 39.5187 56.3595 98.6603
96
+ S 39.7056 56.3517 98.9574
97
+ S 39.9030 56.3757 99.1024
98
+ S 39.9903 56.4349 99.3455
99
+ S 40.0605 56.4351 99.5119
100
+ S 40.1175 56.3317 99.6547
101
+ S 40.1447 56.3300 99.8738
102
+ S 40.2400 56.2742 99.9339
103
+ S 40.3407 56.2192 100.1064
104
+ S 40.3008 56.1670 100.2889
105
+ S 40.1740 56.1716 100.5594
106
+ S 39.9580 56.2752 100.7909
107
+ S 39.8581 56.2641 100.8323
108
+ S 39.8226 56.2081 100.8713
109
+ S 39.6953 56.1573 100.9061
110
+ S 39.4855 56.1089 100.8758
111
+ S 39.4110 56.1024 100.8454
112
+ S 39.3807 56.0918 100.9234
113
+ S 39.2363 56.0367 101.0419
114
+ S 39.1797 56.0154 101.1190
115
+ S 39.0646 56.0840 101.3048
116
+ S 38.8998 56.0525 101.4312
117
+ S 38.8555 56.0333 101.4501
1efc_ligand_native_689/MCpath38.xyz ADDED
@@ -0,0 +1,63 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 61
2
+ 61
3
+ S 40.8320 53.7107 91.3626
4
+ S 40.8253 53.7000 91.3917
5
+ S 40.7743 53.7503 91.4227
6
+ S 40.7287 53.6817 91.4002
7
+ S 40.6860 53.6520 91.3147
8
+ S 40.6287 53.6118 91.3581
9
+ S 40.5960 53.6136 91.4942
10
+ S 40.5704 53.4992 91.5650
11
+ S 40.5317 53.5855 91.4765
12
+ S 40.5719 53.7501 91.3018
13
+ S 40.5885 53.7126 91.2712
14
+ S 40.5399 53.6864 91.3499
15
+ S 40.5384 53.6997 91.5161
16
+ S 40.5576 53.6928 91.6086
17
+ S 40.5315 53.6236 91.5431
18
+ S 40.4732 53.4877 91.4591
19
+ S 40.4116 53.3737 91.3739
20
+ S 40.4023 53.2849 91.3886
21
+ S 40.4048 53.3622 91.4990
22
+ S 40.4792 53.4316 91.5609
23
+ S 40.5203 53.3891 91.5474
24
+ S 40.4613 53.3219 91.4889
25
+ S 40.4549 53.3030 91.3899
26
+ S 40.5487 53.3116 91.3172
27
+ S 40.6191 53.2535 91.2273
28
+ S 40.7424 53.2701 91.2917
29
+ S 40.8709 53.3145 91.3367
30
+ S 40.8164 53.4784 91.3281
31
+ S 40.7173 53.8056 91.2304
32
+ S 40.6682 54.1491 91.1640
33
+ S 40.6955 54.6033 91.1434
34
+ S 40.7320 55.1502 91.1606
35
+ S 40.7166 55.3722 91.3132
36
+ S 40.8630 55.1946 91.5247
37
+ S 40.8265 54.9070 91.6974
38
+ S 40.7693 54.8887 92.0405
39
+ S 40.6011 54.9233 92.2780
40
+ S 40.5555 54.9363 92.4422
41
+ S 40.3674 54.9358 92.6418
42
+ S 40.1746 54.9634 92.7205
43
+ S 39.8661 54.9609 92.7464
44
+ S 39.6896 54.9411 92.9208
45
+ S 39.6603 54.8603 93.0916
46
+ S 39.6509 54.7320 93.3007
47
+ S 39.5770 54.6399 93.5002
48
+ S 39.5176 54.5110 93.6752
49
+ S 39.4920 54.3354 93.7085
50
+ S 39.4616 54.1558 93.7423
51
+ S 39.5342 54.0238 93.6932
52
+ S 39.6634 53.9682 93.6237
53
+ S 39.6460 54.0146 93.4329
54
+ S 39.6084 54.1116 93.2867
55
+ S 39.5837 54.2269 93.1527
56
+ S 39.5459 54.3218 93.1591
57
+ S 39.6005 54.3851 93.2483
58
+ S 39.7944 54.4517 93.4159
59
+ S 39.8479 54.4738 93.6905
60
+ S 39.9693 54.5313 94.0128
61
+ S 40.0380 54.5015 94.3555
62
+ S 40.0757 54.4873 94.6246
63
+ S 40.1229 54.4822 94.7692
1efc_ligand_native_689/MCpath39.xyz ADDED
@@ -0,0 +1,128 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 126
2
+ 126
3
+ S 40.4053 53.5341 91.5101
4
+ S 40.4602 53.5280 91.4943
5
+ S 40.5648 53.3582 91.4209
6
+ S 40.5375 53.1999 91.3636
7
+ S 40.3288 53.0829 91.4081
8
+ S 40.1523 53.0140 91.5507
9
+ S 40.1317 53.0172 91.5356
10
+ S 40.1914 53.0947 91.4899
11
+ S 40.2176 53.2042 91.4774
12
+ S 40.2597 53.3888 91.4739
13
+ S 40.3675 53.6354 91.3712
14
+ S 40.4895 53.7409 91.2852
15
+ S 40.4806 53.8008 91.2975
16
+ S 40.5505 53.9499 91.3732
17
+ S 40.6285 54.0480 91.5457
18
+ S 40.6862 54.2122 91.6281
19
+ S 40.7800 54.4365 91.7620
20
+ S 40.7450 54.4557 91.9712
21
+ S 40.6550 54.3997 92.1141
22
+ S 40.6400 54.3718 92.1710
23
+ S 40.6407 54.3525 92.3125
24
+ S 40.6322 54.3669 92.3781
25
+ S 40.5719 54.5013 92.2707
26
+ S 40.5630 54.6663 92.0758
27
+ S 40.5688 54.7472 91.9691
28
+ S 40.5074 54.7868 91.9441
29
+ S 40.4552 54.7150 92.0235
30
+ S 40.3914 54.6549 92.1639
31
+ S 40.3877 54.6968 92.2519
32
+ S 40.4520 54.7042 92.2925
33
+ S 40.4817 54.8487 92.3543
34
+ S 40.4567 54.9376 92.3017
35
+ S 40.4324 55.0360 92.2048
36
+ S 40.4916 55.0857 92.1001
37
+ S 40.4526 55.0057 91.9979
38
+ S 40.4042 54.9734 91.8963
39
+ S 40.5341 55.0238 91.8312
40
+ S 40.5582 55.0409 91.7437
41
+ S 40.4313 55.0179 91.7219
42
+ S 40.3159 55.1851 91.8057
43
+ S 40.2565 55.2916 91.9672
44
+ S 40.2599 55.2930 92.1359
45
+ S 40.4113 55.3128 92.2337
46
+ S 40.4191 55.3833 92.3101
47
+ S 40.2954 55.3491 92.3375
48
+ S 40.2772 55.3155 92.3649
49
+ S 40.3348 55.3591 92.3796
50
+ S 40.3171 55.3389 92.4123
51
+ S 40.3327 55.3355 92.5248
52
+ S 40.1554 55.4090 92.5769
53
+ S 39.9282 55.3852 92.5781
54
+ S 39.6535 55.3011 92.4888
55
+ S 39.3911 55.2460 92.3993
56
+ S 39.2876 55.2832 92.4172
57
+ S 39.1943 55.3258 92.4766
58
+ S 39.0860 55.2833 92.6278
59
+ S 39.1365 55.1049 92.7001
60
+ S 39.2440 54.9208 92.7769
61
+ S 39.2651 54.9043 92.9001
62
+ S 39.2431 54.8452 93.0666
63
+ S 39.3076 54.7057 93.2622
64
+ S 39.2149 54.6192 93.4586
65
+ S 39.0824 54.4893 93.5069
66
+ S 39.0076 54.3457 93.4078
67
+ S 38.9922 54.3474 93.3828
68
+ S 38.9315 54.3277 93.4888
69
+ S 38.8589 54.3280 93.5013
70
+ S 38.7565 54.3314 93.4972
71
+ S 38.6208 54.2484 93.4017
72
+ S 38.4937 54.1398 93.3022
73
+ S 38.4314 54.0688 93.2701
74
+ S 38.4464 54.1025 93.3145
75
+ S 38.4525 54.2355 93.3793
76
+ S 38.3985 54.3454 93.5253
77
+ S 38.3491 54.3916 93.7408
78
+ S 38.3004 54.4321 93.8265
79
+ S 38.3242 54.3303 93.9230
80
+ S 38.3723 54.2207 94.0645
81
+ S 38.3928 54.0645 94.2778
82
+ S 38.4855 54.0095 94.4941
83
+ S 38.4787 53.9616 94.7171
84
+ S 38.4431 53.9700 94.9526
85
+ S 38.4581 53.9596 95.1764
86
+ S 38.4653 53.9657 95.3826
87
+ S 38.4292 53.9487 95.4764
88
+ S 38.4818 53.9926 95.5559
89
+ S 38.5513 54.1239 95.6936
90
+ S 38.6295 54.2250 95.8074
91
+ S 38.5825 54.2547 95.8954
92
+ S 38.5828 54.2612 95.9653
93
+ S 38.6566 54.2894 95.9731
94
+ S 38.7471 54.3386 95.9016
95
+ S 38.7898 54.3219 95.8720
96
+ S 38.8156 54.4310 95.8636
97
+ S 38.8540 54.6255 95.8667
98
+ S 38.9008 54.7334 95.8893
99
+ S 38.8447 54.6760 95.9556
100
+ S 38.8199 54.6199 96.0125
101
+ S 38.6161 54.6319 96.0063
102
+ S 38.4760 54.6330 96.0250
103
+ S 38.3538 54.6605 95.9546
104
+ S 38.2679 54.6927 96.0009
105
+ S 38.1854 54.7888 96.1208
106
+ S 38.2576 54.8271 96.2951
107
+ S 38.3077 54.7390 96.4215
108
+ S 38.3014 54.6944 96.5803
109
+ S 38.2348 54.6756 96.6980
110
+ S 38.2548 54.6544 96.7528
111
+ S 38.3963 54.6182 96.8909
112
+ S 38.4678 54.5666 96.9600
113
+ S 38.5137 54.5901 97.0181
114
+ S 38.5624 54.5232 97.1430
115
+ S 38.5801 54.4750 97.2442
116
+ S 38.5816 54.4593 97.3648
117
+ S 38.5862 54.4468 97.5489
118
+ S 38.6476 54.3978 97.7128
119
+ S 38.7481 54.3543 97.8082
120
+ S 38.8270 54.4248 97.8409
121
+ S 38.8592 54.4867 97.8921
122
+ S 38.8668 54.4499 97.8752
123
+ S 38.8420 54.3973 97.9361
124
+ S 38.7680 54.3658 98.0802
125
+ S 38.7640 54.3147 98.2923
126
+ S 38.7515 54.3217 98.3764
127
+ S 38.7029 54.4160 98.4807
128
+ S 38.6872 54.5903 98.5995
1efc_ligand_native_689/MCpath4.xyz ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 99
2
+ 99
3
+ S 40.5637 53.1779 91.2073
4
+ S 40.5352 53.2196 91.2960
5
+ S 40.5440 53.2769 91.3751
6
+ S 40.5444 53.3561 91.4084
7
+ S 40.5072 53.4806 91.5021
8
+ S 40.6031 53.4083 91.5823
9
+ S 40.6166 53.4080 91.5408
10
+ S 40.4786 53.4413 91.4898
11
+ S 40.4705 53.4312 91.5041
12
+ S 40.5331 53.4823 91.4849
13
+ S 40.5836 53.4574 91.5549
14
+ S 40.5547 53.3337 91.5331
15
+ S 40.3590 53.2703 91.5097
16
+ S 40.3010 53.2297 91.5600
17
+ S 40.3608 53.2465 91.6171
18
+ S 40.4583 53.3459 91.6272
19
+ S 40.4139 53.4173 91.6658
20
+ S 40.3171 53.4573 91.7068
21
+ S 40.2504 53.4657 91.8077
22
+ S 40.3107 53.5179 92.0041
23
+ S 40.3233 53.6409 92.1792
24
+ S 40.4657 53.6739 92.2725
25
+ S 40.5329 53.6827 92.3454
26
+ S 40.6883 53.8656 92.2924
27
+ S 40.7724 53.9565 92.2926
28
+ S 40.7943 54.0922 92.3795
29
+ S 40.7532 54.1538 92.4777
30
+ S 40.6591 54.1286 92.4780
31
+ S 40.7117 54.0449 92.4666
32
+ S 40.8110 54.0207 92.5136
33
+ S 40.8632 54.0654 92.4398
34
+ S 40.8670 54.2007 92.3606
35
+ S 40.7426 54.4850 92.2215
36
+ S 40.6168 54.6828 92.2197
37
+ S 40.5421 54.7048 92.2979
38
+ S 40.6544 54.6743 92.3990
39
+ S 40.6308 54.6303 92.4485
40
+ S 40.6364 54.6004 92.4859
41
+ S 40.5572 54.4631 92.5570
42
+ S 40.4869 54.3260 92.5809
43
+ S 40.3973 54.2507 92.7790
44
+ S 40.3153 54.2691 93.1408
45
+ S 40.1942 54.2417 93.4786
46
+ S 40.1420 54.2261 93.7691
47
+ S 39.9849 54.2512 93.9007
48
+ S 39.7967 54.2972 93.9208
49
+ S 39.7670 54.2495 93.8936
50
+ S 39.7944 54.1039 93.8226
51
+ S 39.8519 54.0968 93.8579
52
+ S 39.8916 54.1244 93.8800
53
+ S 39.8805 54.0720 93.8972
54
+ S 39.8755 53.9433 93.8882
55
+ S 39.8699 53.9136 93.7681
56
+ S 39.8975 53.9465 93.6630
57
+ S 39.8851 54.0412 93.6134
58
+ S 39.7529 54.2694 93.4418
59
+ S 39.6809 54.3685 93.3400
60
+ S 39.5475 54.4168 93.2621
61
+ S 39.4199 54.4345 93.3348
62
+ S 39.3455 54.4133 93.5569
63
+ S 39.2675 54.4092 93.6040
64
+ S 39.1344 54.5242 93.5794
65
+ S 39.1575 54.5943 93.5773
66
+ S 39.2175 54.5753 93.6332
67
+ S 39.2165 54.5965 93.7060
68
+ S 39.2560 54.6574 94.0419
69
+ S 39.3704 54.6263 94.4091
70
+ S 39.3568 54.6457 94.7836
71
+ S 39.3528 54.6074 95.0752
72
+ S 39.3652 54.5446 95.4035
73
+ S 39.4905 54.4864 95.6279
74
+ S 39.5663 54.4989 95.7266
75
+ S 39.7502 54.4346 95.8358
76
+ S 39.9753 54.4151 95.9856
77
+ S 40.1538 54.4071 96.1745
78
+ S 40.2281 54.3907 96.3531
79
+ S 40.2601 54.3322 96.3777
80
+ S 40.4644 54.2623 96.3370
81
+ S 40.5707 54.2056 96.2921
82
+ S 40.5760 54.1988 96.2439
83
+ S 40.6596 54.2859 96.1997
84
+ S 40.7914 54.3842 96.1550
85
+ S 40.8311 54.4964 96.0979
86
+ S 40.7671 54.4983 96.0490
87
+ S 40.7812 54.4019 96.1549
88
+ S 40.6647 54.2997 96.3140
89
+ S 40.5307 54.3244 96.4739
90
+ S 40.3862 54.2504 96.6535
91
+ S 40.3716 54.2918 96.7317
92
+ S 40.3499 54.3619 96.7407
93
+ S 40.3422 54.5149 96.7970
94
+ S 40.3556 54.6905 96.9535
95
+ S 40.3911 54.7911 97.1528
96
+ S 40.4155 54.8503 97.4419
97
+ S 40.3628 54.8223 97.7660
98
+ S 40.3740 54.7339 98.0021
99
+ S 40.3354 54.6503 98.2911
100
+ S 40.3233 54.4762 98.5483
101
+ S 40.2073 54.4108 98.7389
1efc_ligand_native_689/MCpath40.xyz ADDED
@@ -0,0 +1,33 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 31
2
+ 31
3
+ S 40.4405 53.3667 91.3006
4
+ S 40.4470 53.3992 91.3758
5
+ S 40.3890 53.4973 91.4427
6
+ S 40.3761 53.4926 91.4879
7
+ S 40.3543 53.4942 91.5314
8
+ S 40.2555 53.4648 91.5505
9
+ S 40.2381 53.4815 91.5470
10
+ S 40.2471 53.4768 91.6246
11
+ S 40.3350 53.5448 91.5618
12
+ S 40.3827 53.5699 91.5054
13
+ S 40.4208 53.5359 91.5063
14
+ S 40.5017 53.5321 91.5677
15
+ S 40.4777 53.5794 91.5488
16
+ S 40.5134 53.6159 91.4208
17
+ S 40.7210 53.5500 91.2535
18
+ S 40.9140 53.5262 90.8822
19
+ S 40.9621 53.4948 90.5990
20
+ S 40.8889 53.6176 90.4874
21
+ S 40.7890 53.7424 90.5278
22
+ S 40.6900 53.6197 90.5724
23
+ S 40.7049 53.3881 90.6829
24
+ S 40.6987 53.0638 90.8431
25
+ S 40.6332 52.8978 91.1051
26
+ S 40.4694 53.0701 91.4662
27
+ S 40.4109 53.1216 91.9726
28
+ S 40.3172 53.1177 92.3763
29
+ S 40.2864 53.1623 92.8046
30
+ S 40.3496 53.2195 93.2383
31
+ S 40.4119 53.3483 93.5560
32
+ S 40.4261 53.4345 93.9296
33
+ S 40.4228 53.4434 93.9493
1efc_ligand_native_689/MCpath41.xyz ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 71
2
+ 71
3
+ S 40.5787 53.1593 91.3896
4
+ S 40.5604 53.2308 91.4163
5
+ S 40.5315 53.2842 91.4155
6
+ S 40.5946 53.2364 91.4056
7
+ S 40.5294 53.2654 91.3676
8
+ S 40.4607 53.3207 91.3203
9
+ S 40.4838 53.3168 91.2964
10
+ S 40.5369 53.3649 91.2749
11
+ S 40.5500 53.4546 91.2505
12
+ S 40.5376 53.5194 91.2335
13
+ S 40.6105 53.5237 91.2907
14
+ S 40.6231 53.5989 91.2444
15
+ S 40.5787 53.6265 91.1965
16
+ S 40.5810 53.5851 91.2412
17
+ S 40.5384 53.6033 91.2881
18
+ S 40.5289 53.5572 91.3519
19
+ S 40.5832 53.5227 91.4408
20
+ S 40.7305 53.5010 91.4869
21
+ S 40.8401 53.4730 91.4699
22
+ S 40.9301 53.4997 91.4446
23
+ S 40.9227 53.5267 91.4109
24
+ S 40.9614 53.5715 91.4188
25
+ S 40.8291 53.6690 91.4436
26
+ S 40.7814 53.7076 91.5763
27
+ S 40.7295 53.7600 91.6799
28
+ S 40.6428 53.8200 91.8730
29
+ S 40.7235 53.8910 92.1396
30
+ S 40.7177 54.0159 92.3962
31
+ S 40.6412 54.0548 92.4672
32
+ S 40.5379 54.0992 92.4044
33
+ S 40.4564 54.1497 92.4558
34
+ S 40.4006 54.0919 92.6088
35
+ S 40.3172 54.0507 92.7340
36
+ S 40.3603 54.0239 92.7455
37
+ S 40.6471 53.9830 92.7603
38
+ S 40.8904 54.0419 92.7720
39
+ S 41.0334 54.1512 92.7216
40
+ S 41.1914 54.4074 92.6846
41
+ S 41.2470 54.5200 92.7811
42
+ S 41.3140 54.5434 92.9481
43
+ S 41.3207 54.5438 93.0321
44
+ S 41.3667 54.6386 93.0570
45
+ S 41.3446 54.6548 93.1236
46
+ S 41.2687 54.6226 93.0419
47
+ S 41.4642 54.6099 93.1746
48
+ S 41.6163 54.5102 93.3235
49
+ S 41.6217 54.4037 93.4529
50
+ S 41.4796 54.2277 93.5275
51
+ S 41.4803 54.2296 93.6020
52
+ S 41.5743 54.2369 93.6529
53
+ S 41.5814 54.1963 93.6937
54
+ S 41.5913 54.2442 93.7477
55
+ S 41.6556 54.1396 93.8076
56
+ S 41.6064 54.0162 94.0465
57
+ S 41.4449 53.9371 94.2954
58
+ S 41.3470 54.0342 94.5224
59
+ S 41.4542 54.1746 94.7193
60
+ S 41.4029 54.2021 94.7942
61
+ S 41.2885 54.1546 94.8923
62
+ S 41.1270 54.0706 94.9174
63
+ S 41.0905 54.0373 94.8859
64
+ S 40.9629 53.9854 94.7528
65
+ S 40.8254 53.9819 94.6787
66
+ S 40.7274 54.0004 94.6236
67
+ S 40.6831 54.0547 94.5628
68
+ S 40.7940 54.2067 94.3227
69
+ S 40.8408 54.1944 94.2124
70
+ S 40.6313 54.0261 94.1332
71
+ S 40.2836 53.9870 93.7439
72
+ S 39.8549 53.9586 93.2601
73
+ S 39.4122 53.9561 93.0131
1efc_ligand_native_689/MCpath42.xyz ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
+ 4
2
+ 4
3
+ S 40.1115 53.5720 91.0915
4
+ S 40.1676 53.6134 91.3152
5
+ S 40.1579 53.6021 91.3942
6
+ S 40.1721 53.6840 91.3136
1efc_ligand_native_689/MCpath43.xyz ADDED
@@ -0,0 +1,9 @@
 
 
 
 
 
 
 
 
 
 
1
+ 7
2
+ 7
3
+ S 40.9071 53.7027 91.1213
4
+ S 40.7344 53.4758 91.4686
5
+ S 40.6429 53.3458 91.5973
6
+ S 40.6530 53.2572 91.7059
7
+ S 40.5208 53.1914 91.7290
8
+ S 40.4057 53.2361 91.6559
9
+ S 40.4066 53.3112 91.6113
1efc_ligand_native_689/MCpath44.xyz ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 68
2
+ 68
3
+ S 40.5335 53.1102 91.4261
4
+ S 40.5896 53.1322 91.4282
5
+ S 40.5745 53.2010 91.4275
6
+ S 40.5732 53.2907 91.4265
7
+ S 40.4709 53.4042 91.4066
8
+ S 40.4757 53.5243 91.4015
9
+ S 40.5725 53.5981 91.4028
10
+ S 40.5344 53.6617 91.4546
11
+ S 40.5085 53.6690 91.5572
12
+ S 40.5280 53.5905 91.5908
13
+ S 40.5871 53.6339 91.6574
14
+ S 40.5510 53.7224 91.7397
15
+ S 40.5106 53.7843 91.8081
16
+ S 40.5187 53.7905 91.8638
17
+ S 40.5453 53.8132 91.9049
18
+ S 40.5891 53.9210 91.8835
19
+ S 40.7157 54.0346 91.9565
20
+ S 40.7096 54.0853 92.1652
21
+ S 40.6349 54.1463 92.3026
22
+ S 40.5950 54.2075 92.3951
23
+ S 40.5779 54.3107 92.3977
24
+ S 40.5563 54.3545 92.3249
25
+ S 40.5239 54.3910 92.2984
26
+ S 40.5009 54.4345 92.3331
27
+ S 40.4243 54.4889 92.4165
28
+ S 40.3797 54.5254 92.4043
29
+ S 40.5095 54.5292 92.3445
30
+ S 40.5032 54.5882 92.4292
31
+ S 40.4626 54.5896 92.5088
32
+ S 40.4157 54.6134 92.5892
33
+ S 40.3951 54.6097 92.6885
34
+ S 40.4020 54.6339 92.9047
35
+ S 40.4531 54.6397 93.1515
36
+ S 40.5027 54.4768 93.3612
37
+ S 40.6720 54.3390 93.6721
38
+ S 40.6632 54.2779 93.8755
39
+ S 40.6267 54.2396 93.8958
40
+ S 40.5815 54.2788 93.8896
41
+ S 40.6122 54.2851 93.8283
42
+ S 40.6468 54.2674 93.7454
43
+ S 40.6953 54.2544 93.7505
44
+ S 40.6698 54.2530 93.7530
45
+ S 40.7376 54.2930 93.8111
46
+ S 40.7048 54.2430 93.8956
47
+ S 40.6530 54.2005 93.9873
48
+ S 40.5693 54.1993 94.1647
49
+ S 40.5107 54.2210 94.4091
50
+ S 40.4518 54.2259 94.5026
51
+ S 40.3827 54.1635 94.5479
52
+ S 40.3290 54.0639 94.7473
53
+ S 40.3147 53.9876 94.8994
54
+ S 40.3396 53.9528 94.9520
55
+ S 40.4397 53.8907 94.9713
56
+ S 40.5441 53.7703 94.9832
57
+ S 40.6449 53.7126 94.9932
58
+ S 40.6843 53.5870 95.0153
59
+ S 40.6974 53.4135 95.0613
60
+ S 40.7047 53.2915 95.1449
61
+ S 40.7214 53.1723 94.9745
62
+ S 40.7492 53.0494 94.9075
63
+ S 40.8684 53.0885 94.9792
64
+ S 40.9768 53.2166 95.1530
65
+ S 40.9756 53.2733 95.3943
66
+ S 40.9489 53.1612 95.6432
67
+ S 41.0278 53.0569 95.8993
68
+ S 40.9577 52.9873 96.1418
69
+ S 40.9322 53.0169 96.4131
70
+ S 40.9482 53.0981 96.6958
1efc_ligand_native_689/MCpath46.xyz ADDED
@@ -0,0 +1,57 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 55
2
+ 55
3
+ S 40.5323 52.8286 90.6804
4
+ S 40.5820 52.8939 90.7838
5
+ S 40.7200 53.0097 90.8669
6
+ S 40.7714 53.2074 90.9003
7
+ S 40.7346 53.2247 91.0778
8
+ S 40.6295 53.2418 91.2985
9
+ S 40.5092 53.3852 91.5104
10
+ S 40.4417 53.7147 91.5824
11
+ S 40.4191 53.9658 91.6352
12
+ S 40.4199 54.1160 91.7662
13
+ S 40.4347 54.1533 91.9884
14
+ S 40.4795 54.1290 91.9984
15
+ S 40.5323 54.1569 91.9590
16
+ S 40.7021 54.1901 91.9732
17
+ S 40.7636 54.2189 92.0330
18
+ S 40.7631 54.2732 91.9405
19
+ S 40.7159 54.3332 91.8185
20
+ S 40.6526 54.4114 91.7055
21
+ S 40.4789 54.4256 91.7876
22
+ S 40.5462 54.4624 92.0120
23
+ S 40.5381 54.5383 92.2149
24
+ S 40.5882 54.5927 92.4713
25
+ S 40.7050 54.6246 92.7830
26
+ S 40.7901 54.6133 93.0275
27
+ S 40.8241 54.4883 93.1728
28
+ S 40.8709 54.3869 93.3288
29
+ S 40.9095 54.3367 93.4676
30
+ S 40.8948 54.2897 93.5403
31
+ S 40.8530 54.3274 93.5437
32
+ S 40.7653 54.2428 93.4445
33
+ S 40.6627 54.1208 93.3100
34
+ S 40.5751 54.1383 93.1880
35
+ S 40.5156 54.2826 93.0669
36
+ S 40.5058 54.3701 92.9482
37
+ S 40.5164 54.4374 92.9010
38
+ S 40.5399 54.4941 92.9751
39
+ S 40.5204 54.5076 93.0589
40
+ S 40.4808 54.4865 93.0527
41
+ S 40.3815 54.5041 92.9617
42
+ S 40.3960 54.4656 92.9998
43
+ S 40.5532 54.4447 93.0829
44
+ S 40.6522 54.3995 93.1878
45
+ S 40.9132 54.4383 93.3653
46
+ S 41.0823 54.5205 93.5269
47
+ S 41.0677 54.5776 93.6184
48
+ S 41.0310 54.5618 93.6213
49
+ S 41.0118 54.6687 93.7265
50
+ S 41.1111 54.8376 93.9539
51
+ S 40.9944 54.8466 94.1984
52
+ S 40.8873 54.7723 94.4996
53
+ S 40.7756 54.4434 94.8048
54
+ S 40.4869 54.1292 94.8948
55
+ S 40.2730 53.9887 94.8199
56
+ S 40.1477 53.9698 94.8341
57
+ S 40.0467 54.0207 94.8292
1efc_ligand_native_689/MCpath47.xyz ADDED
@@ -0,0 +1,110 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 108
2
+ 108
3
+ S 40.5565 53.2605 91.1152
4
+ S 40.5810 53.2947 91.2492
5
+ S 40.6474 53.2333 91.3687
6
+ S 40.6408 53.1702 91.4215
7
+ S 40.6398 53.1281 91.3976
8
+ S 40.6532 53.0349 91.3716
9
+ S 40.7005 53.0118 91.3314
10
+ S 40.7369 53.1917 91.2662
11
+ S 40.7575 53.3628 91.2263
12
+ S 40.7078 53.4754 91.2523
13
+ S 40.6891 53.5407 91.2273
14
+ S 40.5961 53.5156 91.3000
15
+ S 40.5797 53.5572 91.4527
16
+ S 40.5589 53.6158 91.5862
17
+ S 40.6140 53.6025 91.6259
18
+ S 40.5742 53.5937 91.6193
19
+ S 40.4834 53.6016 91.6537
20
+ S 40.5396 53.3739 91.5573
21
+ S 40.5616 53.3163 91.4378
22
+ S 40.5036 53.2958 91.3987
23
+ S 40.4905 53.2587 91.5335
24
+ S 40.4435 53.2677 91.6335
25
+ S 40.3945 53.3245 91.8479
26
+ S 40.4821 53.3686 92.1056
27
+ S 40.5560 53.4304 92.3204
28
+ S 40.5058 53.5344 92.6492
29
+ S 40.3974 53.6929 92.9486
30
+ S 40.3594 53.8001 93.1369
31
+ S 40.3877 53.8358 93.3582
32
+ S 40.3319 53.9519 93.6233
33
+ S 40.2654 54.0563 93.8048
34
+ S 40.3046 54.0364 93.8374
35
+ S 40.3561 53.9744 93.7230
36
+ S 40.3515 53.9684 93.5545
37
+ S 40.4314 54.0951 93.4684
38
+ S 40.5779 54.1122 93.4145
39
+ S 40.6571 53.9667 93.4225
40
+ S 40.6711 53.9116 93.3745
41
+ S 40.8159 53.9869 93.2845
42
+ S 40.7962 53.9894 93.2370
43
+ S 40.6545 54.1131 93.1287
44
+ S 40.5668 54.2581 93.1218
45
+ S 40.5326 54.2267 93.2137
46
+ S 40.6871 54.1812 93.2181
47
+ S 40.7990 54.4006 93.2745
48
+ S 40.8105 54.6389 93.3597
49
+ S 40.9348 54.7173 93.5431
50
+ S 40.9379 54.7468 93.6656
51
+ S 40.8216 54.8104 93.7309
52
+ S 40.7380 54.8005 93.7401
53
+ S 40.6114 54.7508 93.9148
54
+ S 40.5861 54.7103 94.1191
55
+ S 40.4939 54.6171 94.4265
56
+ S 40.4184 54.3899 94.7445
57
+ S 40.4083 54.2513 95.0634
58
+ S 40.4478 54.0758 95.3706
59
+ S 40.3852 53.8675 95.6045
60
+ S 40.3964 53.7685 95.7608
61
+ S 40.0844 53.7447 95.7933
62
+ S 39.8695 53.7141 95.7418
63
+ S 39.7414 53.6872 95.7234
64
+ S 39.6958 53.7315 95.6757
65
+ S 39.5258 53.6919 95.5929
66
+ S 39.2757 53.5807 95.5271
67
+ S 38.9748 53.4920 95.5652
68
+ S 38.7348 53.4026 95.6589
69
+ S 38.5372 53.4473 95.6751
70
+ S 38.4275 53.4935 95.6566
71
+ S 38.3337 53.4449 95.6263
72
+ S 38.2869 53.4786 95.4735
73
+ S 38.4016 53.3635 95.2966
74
+ S 38.4677 53.2013 95.2527
75
+ S 38.3992 53.1584 95.1578
76
+ S 38.3188 53.2318 94.9977
77
+ S 38.2981 53.3470 94.9183
78
+ S 38.2973 53.4477 94.8926
79
+ S 38.2578 53.5581 94.8667
80
+ S 38.2058 53.5243 94.8597
81
+ S 38.1496 53.4614 94.9323
82
+ S 38.0062 53.3699 94.8511
83
+ S 37.8824 53.2560 94.8065
84
+ S 37.7508 53.2298 94.8841
85
+ S 37.9271 53.1779 95.0188
86
+ S 38.0325 53.1146 95.1014
87
+ S 38.0319 53.0289 95.3177
88
+ S 38.0693 53.0408 95.4475
89
+ S 38.1326 53.1923 95.5476
90
+ S 38.0405 53.4271 95.6141
91
+ S 37.9831 53.6791 95.7616
92
+ S 38.0683 53.9069 95.9098
93
+ S 38.1536 54.1836 96.0497
94
+ S 38.2538 54.5347 96.2801
95
+ S 38.2586 54.9174 96.5352
96
+ S 38.2713 55.1872 96.8949
97
+ S 38.3812 55.3634 97.3059
98
+ S 38.4935 55.4980 97.5661
99
+ S 38.5609 55.6695 97.6961
100
+ S 38.6155 55.7818 97.7754
101
+ S 38.7801 55.8580 97.9061
102
+ S 38.9769 55.9303 97.9537
103
+ S 39.1992 56.1266 98.0734
104
+ S 39.4091 56.1665 98.1388
105
+ S 39.4744 56.1631 98.1001
106
+ S 39.5510 56.2692 98.1381
107
+ S 39.6436 56.4423 98.2955
108
+ S 39.6626 56.6544 98.4798
109
+ S 39.6404 56.9275 98.6384
110
+ S 39.5476 57.1321 98.6970
1efc_ligand_native_689/MCpath5.xyz ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 100
2
+ 100
3
+ S 40.5642 53.1876 91.2332
4
+ S 40.5389 53.2719 91.3823
5
+ S 40.5738 53.2732 91.4794
6
+ S 40.5330 53.2423 91.5238
7
+ S 40.5525 53.2232 91.5212
8
+ S 40.6451 53.1799 91.4805
9
+ S 40.6224 53.1751 91.4527
10
+ S 40.6651 53.1993 91.4099
11
+ S 40.7030 53.2978 91.4030
12
+ S 40.7667 53.4292 91.4687
13
+ S 40.8067 53.4724 91.5056
14
+ S 40.7099 53.5104 91.5675
15
+ S 40.6048 53.4634 91.6161
16
+ S 40.4486 53.4386 91.7225
17
+ S 40.4139 53.5228 91.8269
18
+ S 40.4987 53.5819 92.1612
19
+ S 40.4396 53.5001 92.5613
20
+ S 40.4587 53.5221 92.8544
21
+ S 40.3577 53.5854 93.0707
22
+ S 40.3757 53.7001 93.2543
23
+ S 40.3994 53.7510 93.4191
24
+ S 40.3988 53.7662 93.5272
25
+ S 40.4558 53.6774 93.5302
26
+ S 40.5001 53.4565 93.5164
27
+ S 40.4695 53.3114 93.5088
28
+ S 40.3339 53.3723 93.4749
29
+ S 40.1861 53.3486 93.4034
30
+ S 40.1876 53.2543 93.3048
31
+ S 40.1811 53.2306 93.3343
32
+ S 40.0692 53.2424 93.3011
33
+ S 39.9584 53.2924 93.2377
34
+ S 39.9089 53.5197 93.1574
35
+ S 39.7701 53.7205 93.1674
36
+ S 39.7006 53.8283 93.2812
37
+ S 39.5968 53.8486 93.3759
38
+ S 39.5232 53.8567 93.3594
39
+ S 39.5067 53.8080 93.3352
40
+ S 39.4187 53.7749 93.3216
41
+ S 39.4197 53.6226 93.3817
42
+ S 39.3979 53.5284 93.4199
43
+ S 39.3762 53.6077 93.4243
44
+ S 39.4774 53.6994 93.4872
45
+ S 39.5654 53.7223 93.5687
46
+ S 39.4635 53.6752 93.6648
47
+ S 39.4572 53.5855 93.7587
48
+ S 39.3618 53.5483 93.9332
49
+ S 39.2810 53.4949 94.1011
50
+ S 39.2028 53.5317 94.2370
51
+ S 39.1659 53.6098 94.4115
52
+ S 39.0730 53.6329 94.5676
53
+ S 38.9550 53.6895 94.6999
54
+ S 38.7332 53.7928 94.7871
55
+ S 38.6718 53.7566 94.8595
56
+ S 38.7716 53.7206 94.8172
57
+ S 38.8973 53.7817 94.8158
58
+ S 38.9664 53.9050 94.8043
59
+ S 38.8429 54.0743 94.8297
60
+ S 38.7232 54.1614 94.9269
61
+ S 38.6192 54.1186 94.9598
62
+ S 38.5314 54.0918 95.0062
63
+ S 38.4583 54.1300 95.0805
64
+ S 38.4610 54.2081 95.2652
65
+ S 38.4771 54.3197 95.5459
66
+ S 38.4299 54.3953 95.7293
67
+ S 38.4001 54.4268 95.9072
68
+ S 38.4844 54.4034 95.8992
69
+ S 38.4521 54.3673 95.8242
70
+ S 38.4886 54.2843 95.8909
71
+ S 38.5754 54.0825 95.9450
72
+ S 38.6745 53.9703 95.9923
73
+ S 38.8008 54.0063 96.0592
74
+ S 38.8743 54.1708 96.0408
75
+ S 38.9168 54.3017 96.0554
76
+ S 39.0237 54.3872 96.2204
77
+ S 39.0403 54.4087 96.3878
78
+ S 39.0558 54.4444 96.5681
79
+ S 39.0177 54.5303 96.7225
80
+ S 39.1275 54.6079 96.7695
81
+ S 39.1689 54.7553 96.7174
82
+ S 39.3667 54.7848 96.6892
83
+ S 39.6481 54.7365 96.7368
84
+ S 39.9771 54.6426 96.8587
85
+ S 40.2150 54.5257 96.9968
86
+ S 40.3459 54.5055 97.0654
87
+ S 40.4215 54.4516 97.0447
88
+ S 40.4273 54.4657 97.1005
89
+ S 40.5585 54.4330 97.1892
90
+ S 40.7422 54.3087 97.3255
91
+ S 40.9183 54.1836 97.4988
92
+ S 40.9042 54.1387 97.6570
93
+ S 40.8878 54.1636 97.7612
94
+ S 40.7991 54.1924 97.8303
95
+ S 40.6819 54.1200 97.9027
96
+ S 40.6264 54.0729 98.0665
97
+ S 40.6238 54.1437 98.2559
98
+ S 40.5428 54.1823 98.3580
99
+ S 40.6427 54.3015 98.4227
100
+ S 40.6466 54.3949 98.5161
101
+ S 40.6102 54.3933 98.5732
102
+ S 40.5197 54.3606 98.6200
1efc_ligand_native_689/MCpath50.xyz ADDED
@@ -0,0 +1,31 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 29
2
+ 29
3
+ S 40.4646 53.2183 91.2918
4
+ S 40.5225 53.2345 91.4261
5
+ S 40.5199 53.2409 91.4571
6
+ S 40.3890 53.2423 91.4184
7
+ S 40.3511 53.3008 91.3702
8
+ S 40.3983 53.3231 91.4044
9
+ S 40.5304 53.3612 91.3419
10
+ S 40.7723 53.5084 91.0909
11
+ S 40.7132 53.6027 91.0586
12
+ S 40.5975 53.5238 91.0297
13
+ S 40.4795 53.5290 91.0752
14
+ S 40.4377 53.5659 91.1256
15
+ S 40.4813 53.5518 91.1578
16
+ S 40.3120 53.6095 91.1559
17
+ S 40.2847 53.5669 91.2512
18
+ S 40.2245 53.6217 91.2176
19
+ S 40.2501 53.6921 91.2499
20
+ S 40.3265 53.6721 91.3107
21
+ S 40.3683 53.6763 91.3029
22
+ S 40.4702 53.7747 91.2383
23
+ S 40.3596 53.7775 91.3069
24
+ S 40.2970 53.7952 91.3696
25
+ S 40.4227 53.7716 91.4519
26
+ S 40.4199 53.8070 91.4873
27
+ S 40.4443 53.7274 91.6016
28
+ S 40.4404 53.6809 91.7836
29
+ S 40.4492 53.6401 92.0025
30
+ S 40.4937 53.6175 92.3044
31
+ S 132.3078 51.7803 91.3557
1efc_ligand_native_689/MCpath6.xyz ADDED
@@ -0,0 +1,34 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 32
2
+ 32
3
+ S 40.5728 53.4187 91.3731
4
+ S 40.5894 53.3463 91.4147
5
+ S 40.5537 53.2964 91.5822
6
+ S 40.4676 53.3851 91.6639
7
+ S 40.4182 53.4973 91.6850
8
+ S 40.4169 53.4440 91.8082
9
+ S 40.3148 53.5033 91.8445
10
+ S 40.2672 53.6550 91.9278
11
+ S 40.3407 53.6979 91.9993
12
+ S 40.4041 53.6013 92.0852
13
+ S 40.4321 53.6066 92.0776
14
+ S 40.4647 53.7197 92.1119
15
+ S 40.4339 53.8559 92.2104
16
+ S 40.4149 53.9427 92.2624
17
+ S 40.4630 54.2149 92.1498
18
+ S 40.3162 54.3394 91.9196
19
+ S 40.2778 54.4426 91.6729
20
+ S 40.2853 54.8341 91.3596
21
+ S 40.4198 55.1850 91.1960
22
+ S 40.5582 55.2925 91.0800
23
+ S 40.5603 55.2468 90.9409
24
+ S 40.4253 55.4497 90.8944
25
+ S 40.2795 55.6528 90.8620
26
+ S 40.2919 55.8589 91.0412
27
+ S 40.5308 55.8906 91.3304
28
+ S 40.5694 55.8814 91.7116
29
+ S 40.4374 55.8758 92.2000
30
+ S 40.4081 55.8355 92.5844
31
+ S 40.3545 55.6299 92.8432
32
+ S 40.1965 55.4876 92.9448
33
+ S 40.1767 55.3790 93.2021
34
+ S 40.1732 55.3539 93.2921
1efc_ligand_native_689/MCpath7.xyz ADDED
@@ -0,0 +1,50 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 48
2
+ 48
3
+ S 40.5173 53.3074 91.4356
4
+ S 40.4509 53.1976 91.3901
5
+ S 40.3086 53.1708 91.3157
6
+ S 40.2986 53.0259 91.6077
7
+ S 40.2014 52.9403 91.7593
8
+ S 39.9074 52.9399 91.8429
9
+ S 39.8273 52.8696 91.8630
10
+ S 39.8342 52.7206 91.8417
11
+ S 39.8380 52.6356 91.9303
12
+ S 39.8481 52.7242 91.9747
13
+ S 39.9034 52.8656 91.8799
14
+ S 39.9322 52.8735 91.6886
15
+ S 40.0281 52.8235 91.5361
16
+ S 40.0633 52.8461 91.3910
17
+ S 40.0724 52.8558 91.2342
18
+ S 39.9995 52.8104 91.1046
19
+ S 39.9664 52.7149 91.0410
20
+ S 39.8439 52.6834 91.0170
21
+ S 39.7977 52.6056 90.9410
22
+ S 39.6923 52.4962 91.0006
23
+ S 39.6646 52.3500 91.0578
24
+ S 39.6350 52.3717 91.0476
25
+ S 39.5546 52.3728 91.0223
26
+ S 39.5699 52.2682 91.0417
27
+ S 39.6636 52.2817 91.0733
28
+ S 39.7033 52.4156 91.0971
29
+ S 39.7164 52.4635 91.1553
30
+ S 39.7299 52.4795 91.2195
31
+ S 39.6432 52.5340 91.2639
32
+ S 39.5688 52.5701 91.3109
33
+ S 39.5465 52.5152 91.3525
34
+ S 39.4723 52.5139 91.4972
35
+ S 39.4522 52.5698 91.6496
36
+ S 39.5590 52.5862 91.8490
37
+ S 39.6148 52.6807 92.0496
38
+ S 39.6462 52.7844 92.1343
39
+ S 39.6416 52.7176 92.2245
40
+ S 39.7854 52.6927 92.3127
41
+ S 39.8727 52.7002 92.4554
42
+ S 39.8197 52.7725 92.6394
43
+ S 39.7684 52.8051 92.8415
44
+ S 39.8796 52.7905 92.9768
45
+ S 39.9322 52.7390 93.0966
46
+ S 39.9182 52.7803 93.2420
47
+ S 39.8373 52.7776 93.3906
48
+ S 39.7671 52.8274 93.4818
49
+ S 39.7389 52.8993 93.4832
50
+ S 42.0040 51.5265 94.9094
1efc_ligand_native_689/MCpath8.xyz ADDED
@@ -0,0 +1,31 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 29
2
+ 29
3
+ S 40.4037 53.4635 91.3989
4
+ S 40.5213 53.3629 91.5719
5
+ S 40.5166 53.3900 91.6228
6
+ S 40.4931 53.4199 91.8034
7
+ S 40.4814 53.4926 91.9266
8
+ S 40.5221 53.6276 92.0771
9
+ S 40.6939 53.6896 92.2374
10
+ S 40.7738 53.5649 92.4182
11
+ S 40.7574 53.4608 92.4957
12
+ S 40.6591 53.4572 92.5277
13
+ S 40.5203 53.4985 92.6467
14
+ S 40.5387 53.4685 92.7230
15
+ S 40.5311 53.4344 92.7435
16
+ S 40.6047 53.4835 92.8430
17
+ S 40.6876 53.5491 92.9950
18
+ S 40.6873 53.6726 93.1028
19
+ S 40.8267 53.7459 93.1739
20
+ S 40.8610 53.7483 93.3427
21
+ S 40.8169 53.7868 93.4086
22
+ S 40.7458 53.7547 93.4645
23
+ S 40.6693 53.6267 93.6344
24
+ S 40.8292 53.5649 93.6344
25
+ S 40.7940 53.5663 93.5274
26
+ S 40.8339 53.5736 93.4078
27
+ S 40.8164 53.4761 93.4491
28
+ S 40.7029 53.5437 93.5285
29
+ S 40.5961 53.5830 93.6194
30
+ S 40.4613 53.5056 93.7517
31
+ S 40.3578 53.4865 93.9213
1efc_ligand_native_689/MCpath9.xyz ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 111
2
+ 111
3
+ S 40.5364 53.2448 91.2515
4
+ S 40.5102 53.3718 91.3119
5
+ S 40.6027 53.5006 91.3835
6
+ S 40.7239 53.5270 91.5090
7
+ S 40.9361 53.5460 91.4694
8
+ S 40.9323 53.4860 91.4168
9
+ S 40.7920 53.3810 91.4680
10
+ S 40.6803 53.2515 91.5260
11
+ S 40.7880 53.2110 91.5608
12
+ S 40.8189 53.3471 91.6167
13
+ S 40.7402 53.3441 91.6809
14
+ S 40.6781 53.3974 91.8411
15
+ S 40.6180 53.5311 92.0147
16
+ S 40.6706 53.5342 92.2120
17
+ S 40.6300 53.5093 92.4219
18
+ S 40.5683 53.5821 92.5992
19
+ S 40.6169 53.6003 92.7557
20
+ S 40.6836 53.5336 92.8119
21
+ S 40.6000 53.4728 92.8091
22
+ S 40.5472 53.4066 92.7479
23
+ S 40.4609 53.3419 92.7006
24
+ S 40.3846 53.2246 92.7104
25
+ S 40.3725 53.1329 92.7791
26
+ S 40.3480 53.0852 92.9244
27
+ S 40.4114 53.1593 92.9281
28
+ S 40.5178 53.1440 92.8051
29
+ S 40.6391 53.2269 92.7328
30
+ S 40.6749 53.3272 92.7221
31
+ S 40.6330 53.4979 92.7803
32
+ S 40.5098 53.6701 92.8367
33
+ S 40.5083 53.7212 93.0412
34
+ S 40.4343 53.7412 93.2709
35
+ S 40.3339 53.7848 93.5390
36
+ S 40.3426 53.8100 93.8293
37
+ S 40.3484 53.7265 93.9554
38
+ S 40.3585 53.7424 94.0549
39
+ S 40.3378 53.8896 94.0908
40
+ S 40.4212 54.1321 94.0973
41
+ S 40.4578 54.3427 93.9758
42
+ S 40.5930 54.4805 93.8475
43
+ S 40.6206 54.3712 93.7937
44
+ S 40.6538 54.3339 93.7362
45
+ S 40.6026 54.3415 93.7490
46
+ S 40.5849 54.3264 93.7889
47
+ S 40.4727 54.2672 93.8760
48
+ S 40.4186 54.1707 94.0606
49
+ S 40.4429 54.1254 94.1982
50
+ S 40.3642 54.1389 94.2531
51
+ S 40.3795 54.2652 94.2959
52
+ S 40.3399 54.3451 94.3176
53
+ S 40.3391 54.4400 94.4111
54
+ S 40.3595 54.3939 94.5383
55
+ S 40.4055 54.3526 94.6465
56
+ S 40.3948 54.4210 94.7958
57
+ S 40.3538 54.4626 94.9235
58
+ S 40.3522 54.4237 95.1497
59
+ S 40.3579 54.4416 95.4202
60
+ S 40.3132 54.4247 95.6313
61
+ S 40.2035 54.4093 95.8250
62
+ S 40.1809 54.3857 95.8871
63
+ S 40.1884 54.4036 95.9691
64
+ S 40.3782 54.3870 96.0220
65
+ S 40.4439 54.2563 96.0164
66
+ S 40.4009 54.2219 95.9872
67
+ S 40.4161 54.2325 96.0800
68
+ S 40.4255 54.1791 96.2146
69
+ S 40.5082 54.1325 96.3097
70
+ S 40.5952 54.1066 96.5414
71
+ S 40.7707 54.1214 96.8124
72
+ S 40.9872 54.1722 97.0111
73
+ S 41.1636 54.2384 97.2281
74
+ S 41.3643 54.2379 97.3696
75
+ S 41.5459 54.2016 97.4556
76
+ S 41.8011 54.1707 97.5637
77
+ S 41.9768 54.1272 97.6335
78
+ S 42.1087 54.1095 97.6981
79
+ S 42.2710 54.1851 97.7248
80
+ S 42.4116 54.2425 97.6904
81
+ S 42.4826 54.2676 97.6608
82
+ S 42.5727 54.2563 97.6420
83
+ S 42.7217 54.3204 97.6886
84
+ S 42.6824 54.3201 97.7452
85
+ S 42.5091 54.3504 97.7554
86
+ S 42.4062 54.5054 97.7483
87
+ S 42.2631 54.5816 97.7013
88
+ S 42.1090 54.6371 97.7233
89
+ S 41.9170 54.7635 97.7584
90
+ S 41.7041 54.7697 97.7819
91
+ S 41.4853 54.7315 97.9048
92
+ S 41.3038 54.8476 98.0382
93
+ S 41.2366 54.9905 98.1954
94
+ S 41.1431 55.2359 98.3726
95
+ S 41.0393 55.3657 98.4848
96
+ S 41.0372 55.5307 98.5064
97
+ S 41.1442 55.6776 98.6019
98
+ S 41.1678 55.8020 98.7812
99
+ S 41.1999 55.8073 98.9401
100
+ S 41.3533 55.8396 99.0500
101
+ S 41.5389 55.7690 99.0214
102
+ S 41.6071 55.6670 98.9789
103
+ S 41.6617 55.6819 99.0181
104
+ S 41.7204 55.6649 99.0399
105
+ S 41.6982 55.5746 99.2148
106
+ S 41.6217 55.5220 99.4005
107
+ S 41.5473 55.5362 99.5299
108
+ S 41.5525 55.4703 99.6439
109
+ S 41.5382 55.3445 99.6967
110
+ S 41.4732 55.1991 99.6412
111
+ S 41.4440 55.0173 99.7092
112
+ S 41.4155 54.9500 99.8140
113
+ S 41.4767 54.8679 99.9213
1efc_ligand_native_689/Pro_lig1.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:21a58f101adb3ac78b0d2f854360102fcac016cc9b77e65dd896b3aeb8c57097
3
+ size 1615848
1efc_ligand_native_689/Pro_lig10.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b734b37da9778ad580e56e95ac95ce7358560376bc3292ea5709eaf1c2cb54ae
3
+ size 6761240
1efc_ligand_native_689/Pro_lig14.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:6846428566909d367b4f9cf860327800bc2199f0fd44e2502dc91faa13aee234
3
+ size 7348568
1efc_ligand_native_689/Pro_lig15.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:cc743df0c1d90e3ee01206e21bbb59102196f0129b227502d198a303c9a30eea
3
+ size 9554184
1efc_ligand_native_689/Pro_lig16.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:0b466e800455ebee33856d352f1b56fc7a43a87f10841e45b91017214a92d0f5
3
+ size 7054904
1efc_ligand_native_689/Pro_lig17.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:35aa880c8c881b22dd6fd9ee935ad2a267aaef663e95fbc9c6957f88e970d862
3
+ size 8009312
1efc_ligand_native_689/Pro_lig18.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:a08ceb034b8567c9dd75ba9693fa5e8c4fafaeeea5851a9dc60644054be2afda
3
+ size 955104
1efc_ligand_native_689/Pro_lig19.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:50e7e4f99341ea72fe6bc5a04ed5c2f49312594754ae86e1ba06702602267099
3
+ size 7568816
1efc_ligand_native_689/Pro_lig2.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:80bf8b68189183627674e66cd35eddc10b113ff6deb5bfd05087b92ad7c248f6
3
+ size 2056344
1efc_ligand_native_689/Pro_lig20.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:46cfccbf291d56b73b02b614eebf735456bad2c2d7a17c1dee19178745f65c84
3
+ size 5660000