Datasets:

ArXiv:
bgalang commited on
Commit
b906300
·
verified ·
1 Parent(s): 49e73ec

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 +46 -0
  2. 1t32_ligand_native_448/MCpath1.xyz +5 -0
  3. 1t32_ligand_native_448/MCpath11.xyz +5 -0
  4. 1t32_ligand_native_448/MCpath12.xyz +85 -0
  5. 1t32_ligand_native_448/MCpath13.xyz +67 -0
  6. 1t32_ligand_native_448/MCpath14.xyz +157 -0
  7. 1t32_ligand_native_448/MCpath15.xyz +51 -0
  8. 1t32_ligand_native_448/MCpath16.xyz +6 -0
  9. 1t32_ligand_native_448/MCpath17.xyz +78 -0
  10. 1t32_ligand_native_448/MCpath18.xyz +137 -0
  11. 1t32_ligand_native_448/MCpath19.xyz +145 -0
  12. 1t32_ligand_native_448/MCpath2.xyz +119 -0
  13. 1t32_ligand_native_448/MCpath20.xyz +6 -0
  14. 1t32_ligand_native_448/MCpath21.xyz +131 -0
  15. 1t32_ligand_native_448/MCpath22.xyz +75 -0
  16. 1t32_ligand_native_448/MCpath23.xyz +92 -0
  17. 1t32_ligand_native_448/MCpath25.xyz +64 -0
  18. 1t32_ligand_native_448/MCpath26.xyz +77 -0
  19. 1t32_ligand_native_448/MCpath27.xyz +87 -0
  20. 1t32_ligand_native_448/MCpath28.xyz +57 -0
  21. 1t32_ligand_native_448/MCpath29.xyz +100 -0
  22. 1t32_ligand_native_448/MCpath3.xyz +6 -0
  23. 1t32_ligand_native_448/MCpath31.xyz +150 -0
  24. 1t32_ligand_native_448/MCpath32.xyz +101 -0
  25. 1t32_ligand_native_448/MCpath33.xyz +5 -0
  26. 1t32_ligand_native_448/MCpath34.xyz +7 -0
  27. 1t32_ligand_native_448/MCpath35.xyz +91 -0
  28. 1t32_ligand_native_448/MCpath36.xyz +53 -0
  29. 1t32_ligand_native_448/MCpath37.xyz +116 -0
  30. 1t32_ligand_native_448/MCpath38.xyz +14 -0
  31. 1t32_ligand_native_448/MCpath39.xyz +121 -0
  32. 1t32_ligand_native_448/MCpath4.xyz +6 -0
  33. 1t32_ligand_native_448/MCpath40.xyz +6 -0
  34. 1t32_ligand_native_448/MCpath41.xyz +97 -0
  35. 1t32_ligand_native_448/MCpath42.xyz +5 -0
  36. 1t32_ligand_native_448/MCpath43.xyz +100 -0
  37. 1t32_ligand_native_448/MCpath44.xyz +149 -0
  38. 1t32_ligand_native_448/MCpath46.xyz +120 -0
  39. 1t32_ligand_native_448/MCpath47.xyz +96 -0
  40. 1t32_ligand_native_448/MCpath48.xyz +70 -0
  41. 1t32_ligand_native_448/MCpath49.xyz +76 -0
  42. 1t32_ligand_native_448/MCpath5.xyz +43 -0
  43. 1t32_ligand_native_448/MCpath50.xyz +6 -0
  44. 1t32_ligand_native_448/MCpath6.xyz +73 -0
  45. 1t32_ligand_native_448/MCpath7.xyz +38 -0
  46. 1t32_ligand_native_448/MCpath8.xyz +13 -0
  47. 1t32_ligand_native_448/MCpath9.xyz +6 -0
  48. 1t32_ligand_native_448/Pro_lig1.h5md +3 -0
  49. 1t32_ligand_native_448/Pro_lig11.h5md +3 -0
  50. 1t32_ligand_native_448/Pro_lig12.h5md +3 -0
.gitattributes CHANGED
@@ -1659,3 +1659,49 @@
1659
  1t31_ligand_native_343/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
1660
  1t31_ligand_native_343/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
1661
  1t31_ligand_native_343/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1659
  1t31_ligand_native_343/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
1660
  1t31_ligand_native_343/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
1661
  1t31_ligand_native_343/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
1662
+ 1t32_ligand_native_448/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
1663
+ 1t32_ligand_native_448/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
1664
+ 1t32_ligand_native_448/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
1665
+ 1t32_ligand_native_448/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
1666
+ 1t32_ligand_native_448/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
1667
+ 1t32_ligand_native_448/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
1668
+ 1t32_ligand_native_448/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
1669
+ 1t32_ligand_native_448/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
1670
+ 1t32_ligand_native_448/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
1671
+ 1t32_ligand_native_448/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
1672
+ 1t32_ligand_native_448/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
1673
+ 1t32_ligand_native_448/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
1674
+ 1t32_ligand_native_448/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
1675
+ 1t32_ligand_native_448/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
1676
+ 1t32_ligand_native_448/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
1677
+ 1t32_ligand_native_448/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
1678
+ 1t32_ligand_native_448/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
1679
+ 1t32_ligand_native_448/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
1680
+ 1t32_ligand_native_448/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
1681
+ 1t32_ligand_native_448/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
1682
+ 1t32_ligand_native_448/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
1683
+ 1t32_ligand_native_448/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
1684
+ 1t32_ligand_native_448/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
1685
+ 1t32_ligand_native_448/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
1686
+ 1t32_ligand_native_448/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
1687
+ 1t32_ligand_native_448/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
1688
+ 1t32_ligand_native_448/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
1689
+ 1t32_ligand_native_448/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
1690
+ 1t32_ligand_native_448/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
1691
+ 1t32_ligand_native_448/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
1692
+ 1t32_ligand_native_448/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
1693
+ 1t32_ligand_native_448/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
1694
+ 1t32_ligand_native_448/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
1695
+ 1t32_ligand_native_448/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
1696
+ 1t32_ligand_native_448/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
1697
+ 1t32_ligand_native_448/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
1698
+ 1t32_ligand_native_448/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
1699
+ 1t32_ligand_native_448/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
1700
+ 1t32_ligand_native_448/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
1701
+ 1t32_ligand_native_448/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
1702
+ 1t32_ligand_native_448/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
1703
+ 1t32_ligand_native_448/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
1704
+ 1t32_ligand_native_448/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
1705
+ 1t32_ligand_native_448/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
1706
+ 1t32_ligand_native_448/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
1707
+ 1t32_ligand_native_448/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
1t32_ligand_native_448/MCpath1.xyz ADDED
@@ -0,0 +1,5 @@
 
 
 
 
 
 
1
+ 3
2
+ 3
3
+ S 40.2085 59.5268 47.1435
4
+ S 40.1302 59.5479 47.1711
5
+ S 40.0709 59.6256 47.2219
1t32_ligand_native_448/MCpath11.xyz ADDED
@@ -0,0 +1,5 @@
 
 
 
 
 
 
1
+ 3
2
+ 3
3
+ S 40.2629 59.6023 47.1325
4
+ S 40.1538 59.6136 47.1338
5
+ S 40.0159 59.6571 47.1773
1t32_ligand_native_448/MCpath12.xyz ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 83
2
+ 83
3
+ S 40.1932 59.6914 47.3726
4
+ S 40.1524 59.7287 47.3950
5
+ S 40.1056 59.7363 47.4288
6
+ S 40.0824 59.6852 47.4275
7
+ S 40.0895 59.6518 47.4462
8
+ S 40.1342 59.6271 47.4566
9
+ S 40.2868 59.5843 47.5001
10
+ S 40.4165 59.5867 47.5467
11
+ S 40.4446 59.6405 47.5714
12
+ S 40.4831 59.6664 47.5350
13
+ S 40.5105 59.6551 47.5196
14
+ S 40.5255 59.6124 47.5082
15
+ S 40.4975 59.5417 47.4963
16
+ S 40.4733 59.5230 47.4952
17
+ S 40.4967 59.5272 47.4794
18
+ S 40.5741 59.4434 47.4011
19
+ S 40.6530 59.3945 47.4178
20
+ S 40.6816 59.3184 47.5259
21
+ S 40.6524 59.3696 47.5529
22
+ S 40.5981 59.4773 47.5185
23
+ S 40.5137 59.5312 47.4871
24
+ S 40.4548 59.5796 47.4396
25
+ S 40.4364 59.5682 47.4162
26
+ S 40.4964 59.5033 47.3599
27
+ S 40.5993 59.4939 47.2440
28
+ S 40.6359 59.5668 47.2345
29
+ S 40.6096 59.6342 47.1919
30
+ S 40.5981 59.6248 47.1646
31
+ S 40.6050 59.5606 47.1787
32
+ S 40.6150 59.5369 47.1331
33
+ S 40.6310 59.6041 47.0775
34
+ S 40.6764 59.6747 47.0939
35
+ S 40.7649 59.7258 47.1369
36
+ S 40.8749 59.8411 47.2668
37
+ S 40.8751 60.1055 47.4417
38
+ S 40.6957 60.4135 47.5343
39
+ S 40.4950 60.7221 47.5385
40
+ S 40.4510 60.8399 47.4759
41
+ S 40.4192 60.8766 47.4556
42
+ S 40.3736 60.9171 47.4614
43
+ S 40.3552 60.9949 47.5412
44
+ S 40.3961 61.0853 47.5896
45
+ S 40.4759 61.2261 47.6179
46
+ S 40.5125 61.3461 47.6338
47
+ S 40.5036 61.4582 47.6174
48
+ S 40.5630 61.5266 47.5487
49
+ S 40.6599 61.5798 47.4956
50
+ S 40.7217 61.6288 47.4336
51
+ S 40.7525 61.6670 47.4192
52
+ S 40.7847 61.6893 47.3554
53
+ S 40.8126 61.7800 47.3418
54
+ S 40.8270 61.8402 47.3681
55
+ S 40.8031 61.9264 47.4244
56
+ S 40.8307 62.0002 47.4222
57
+ S 40.8645 62.1135 47.4103
58
+ S 40.9667 62.1235 47.3891
59
+ S 41.0500 62.1375 47.3408
60
+ S 40.9728 62.1661 47.2796
61
+ S 40.8382 62.1507 47.2404
62
+ S 40.7307 62.0681 47.1887
63
+ S 40.6725 62.0295 47.1541
64
+ S 40.6853 61.9799 47.1495
65
+ S 40.6505 61.9121 47.1345
66
+ S 40.5730 61.9485 47.1501
67
+ S 40.4708 62.0135 47.1990
68
+ S 40.4319 62.0075 47.1953
69
+ S 40.4609 62.0548 47.2497
70
+ S 40.5068 62.1933 47.3625
71
+ S 40.5156 62.3801 47.4611
72
+ S 40.5623 62.4986 47.5536
73
+ S 40.6175 62.5956 47.5913
74
+ S 40.6749 62.6831 47.5951
75
+ S 40.7598 62.7969 47.6590
76
+ S 40.8445 62.9078 47.6694
77
+ S 40.8743 63.0345 47.6562
78
+ S 40.8800 63.1905 47.5865
79
+ S 40.8422 63.3412 47.4940
80
+ S 40.7235 63.4540 47.4306
81
+ S 40.5918 63.5400 47.4589
82
+ S 40.4779 63.6021 47.5330
83
+ S 40.3704 63.6049 47.5774
84
+ S 40.3232 63.6380 47.6147
85
+ S 40.3130 63.7301 47.6056
1t32_ligand_native_448/MCpath13.xyz ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 65
2
+ 65
3
+ S 40.4152 59.6097 47.0628
4
+ S 40.3952 59.6093 47.0866
5
+ S 40.3609 59.6213 47.1223
6
+ S 40.3640 59.6372 47.0743
7
+ S 40.3774 59.6565 47.0795
8
+ S 40.3989 59.6445 47.1128
9
+ S 40.3918 59.5889 47.1325
10
+ S 40.3733 59.5216 47.1613
11
+ S 40.3720 59.4229 47.1211
12
+ S 40.3699 59.3796 47.0935
13
+ S 40.4300 59.3785 47.1223
14
+ S 40.5374 59.3761 47.1956
15
+ S 40.6039 59.3856 47.2460
16
+ S 40.6336 59.4487 47.3312
17
+ S 40.6154 59.5297 47.4564
18
+ S 40.5372 59.5950 47.5425
19
+ S 40.4635 59.6840 47.6359
20
+ S 40.4240 59.7185 47.7045
21
+ S 40.4189 59.7142 47.7716
22
+ S 40.4174 59.6907 47.7992
23
+ S 40.4318 59.7152 47.8014
24
+ S 40.4551 59.6839 47.7571
25
+ S 40.5151 59.6433 47.7440
26
+ S 40.5097 59.6289 47.6540
27
+ S 40.5415 59.6814 47.5199
28
+ S 40.6200 59.6356 47.3974
29
+ S 40.6339 59.5544 47.4063
30
+ S 40.6211 59.4921 47.4941
31
+ S 40.6699 59.5220 47.5988
32
+ S 40.7287 59.5660 47.6992
33
+ S 40.7846 59.6047 47.6910
34
+ S 40.8625 59.6756 47.6814
35
+ S 40.9318 59.7612 47.6704
36
+ S 41.0066 59.9697 47.6179
37
+ S 40.9786 60.2096 47.5775
38
+ S 40.9417 60.4015 47.5977
39
+ S 40.8571 60.6468 47.6040
40
+ S 40.7815 60.8847 47.6205
41
+ S 40.6991 61.0587 47.5964
42
+ S 40.6757 61.1521 47.5577
43
+ S 40.6183 61.2374 47.5699
44
+ S 40.5489 61.3792 47.5926
45
+ S 40.5273 61.5236 47.5878
46
+ S 40.5626 61.5968 47.6647
47
+ S 40.6045 61.6468 47.6980
48
+ S 40.6171 61.7134 47.7512
49
+ S 40.6400 61.7176 47.8382
50
+ S 40.6444 61.8194 47.9159
51
+ S 40.5684 61.9652 47.9555
52
+ S 40.4820 62.0908 48.0286
53
+ S 40.4034 62.1468 48.1349
54
+ S 40.3649 62.0550 48.2101
55
+ S 40.4267 61.9678 48.2155
56
+ S 40.4881 61.8931 48.2779
57
+ S 40.5709 61.8596 48.3441
58
+ S 40.6265 61.8416 48.4315
59
+ S 40.6036 61.8490 48.4829
60
+ S 40.5571 61.8698 48.5597
61
+ S 40.4850 61.8509 48.6062
62
+ S 40.3589 61.8808 48.5773
63
+ S 40.1859 61.9297 48.5085
64
+ S 40.0921 62.0419 48.4179
65
+ S 40.1264 62.1377 48.3756
66
+ S 40.0986 62.1608 48.3841
67
+ S 40.0417 62.1863 48.3506
1t32_ligand_native_448/MCpath14.xyz ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 155
2
+ 155
3
+ S 40.3006 59.6606 47.3323
4
+ S 40.2999 59.6556 47.3954
5
+ S 40.3431 59.6615 47.4773
6
+ S 40.3552 59.6100 47.5018
7
+ S 40.3881 59.6318 47.4675
8
+ S 40.4806 59.6328 47.4878
9
+ S 40.5310 59.6707 47.4896
10
+ S 40.5702 59.6656 47.5510
11
+ S 40.5638 59.6712 47.6284
12
+ S 40.5585 59.6329 47.6491
13
+ S 40.5470 59.5790 47.6446
14
+ S 40.5576 59.6013 47.6423
15
+ S 40.5635 59.6205 47.6044
16
+ S 40.5351 59.6863 47.5392
17
+ S 40.5616 59.6576 47.4618
18
+ S 40.6445 59.5825 47.4357
19
+ S 40.6832 59.5945 47.4300
20
+ S 40.6186 59.5984 47.4413
21
+ S 40.5361 59.5577 47.3840
22
+ S 40.4849 59.5633 47.3363
23
+ S 40.4225 59.5961 47.3315
24
+ S 40.3743 59.5825 47.3827
25
+ S 40.3307 59.6295 47.4469
26
+ S 40.3264 59.6396 47.4632
27
+ S 40.3634 59.5856 47.4568
28
+ S 40.3433 59.5071 47.5360
29
+ S 40.2709 59.4428 47.5801
30
+ S 40.1894 59.3548 47.6020
31
+ S 40.1289 59.3062 47.5987
32
+ S 40.1662 59.2792 47.5878
33
+ S 40.2445 59.2479 47.5581
34
+ S 40.2877 59.2292 47.5239
35
+ S 40.3669 59.2548 47.4633
36
+ S 40.4347 59.2894 47.3881
37
+ S 40.4519 59.2986 47.3208
38
+ S 40.4496 59.3196 47.2787
39
+ S 40.5058 59.3728 47.2398
40
+ S 40.5837 59.4904 47.3399
41
+ S 40.6091 59.6316 47.5091
42
+ S 40.6051 59.6793 47.6071
43
+ S 40.6213 59.7313 47.6774
44
+ S 40.6383 59.8872 47.6602
45
+ S 40.6312 60.1302 47.5701
46
+ S 40.5731 60.3828 47.5165
47
+ S 40.5008 60.6578 47.5273
48
+ S 40.4938 60.8513 47.5276
49
+ S 40.4936 60.9938 47.5132
50
+ S 40.4921 61.0846 47.5095
51
+ S 40.4803 61.1888 47.4693
52
+ S 40.4535 61.3253 47.4962
53
+ S 40.3678 61.4609 47.4774
54
+ S 40.3043 61.5019 47.4392
55
+ S 40.2717 61.5816 47.4186
56
+ S 40.2829 61.6812 47.5081
57
+ S 40.2731 61.8050 47.6496
58
+ S 40.2204 61.7722 47.7536
59
+ S 40.1787 61.6875 47.8615
60
+ S 40.1862 61.7049 47.9506
61
+ S 40.2153 61.7139 48.0305
62
+ S 40.2133 61.6739 48.1472
63
+ S 40.2719 61.6435 48.2820
64
+ S 40.3417 61.5986 48.4323
65
+ S 40.4089 61.5962 48.5692
66
+ S 40.4829 61.6058 48.6535
67
+ S 40.5131 61.5575 48.7065
68
+ S 40.5299 61.5888 48.7476
69
+ S 40.5916 61.6180 48.8428
70
+ S 40.7099 61.6723 49.0332
71
+ S 40.6836 61.7377 49.2116
72
+ S 40.6215 61.7641 49.3456
73
+ S 40.5760 61.7461 49.3458
74
+ S 40.5361 61.7278 49.2886
75
+ S 40.5148 61.7590 49.1982
76
+ S 40.4520 61.7534 49.1295
77
+ S 40.3690 61.7406 49.1095
78
+ S 40.3002 61.7154 49.1054
79
+ S 40.2653 61.7151 49.1362
80
+ S 40.2288 61.7379 49.1800
81
+ S 40.2162 61.8134 49.1576
82
+ S 40.2398 61.8861 49.1329
83
+ S 40.1989 61.9047 49.0841
84
+ S 40.1427 61.9009 49.0775
85
+ S 40.1775 61.8856 49.1314
86
+ S 40.2069 61.9715 49.2461
87
+ S 40.3041 62.1017 49.4103
88
+ S 40.4192 62.1753 49.5685
89
+ S 40.4980 62.2995 49.6710
90
+ S 40.5504 62.4659 49.7909
91
+ S 40.5306 62.6239 49.7955
92
+ S 40.5092 62.8038 49.7406
93
+ S 40.4898 62.9638 49.6198
94
+ S 40.4616 63.1254 49.4710
95
+ S 40.4287 63.2629 49.3138
96
+ S 40.3142 63.3400 49.1494
97
+ S 40.1991 63.4024 49.0782
98
+ S 40.1491 63.4269 49.1113
99
+ S 40.1358 63.5774 49.1428
100
+ S 40.2280 63.7493 49.1690
101
+ S 40.3870 63.7732 49.2502
102
+ S 40.5431 63.7651 49.3348
103
+ S 40.6103 63.8094 49.3437
104
+ S 40.6283 63.7992 49.2716
105
+ S 40.6018 63.7314 49.1614
106
+ S 40.5584 63.7522 49.1115
107
+ S 40.5598 63.8427 49.0658
108
+ S 40.6019 63.8714 49.0554
109
+ S 40.6272 63.8183 49.0532
110
+ S 40.6531 63.8238 49.0778
111
+ S 40.6334 63.8988 49.1216
112
+ S 40.5933 63.9594 49.2031
113
+ S 40.5188 63.9338 49.2814
114
+ S 40.4264 63.9313 49.4078
115
+ S 40.3349 63.9642 49.5537
116
+ S 40.2672 64.0347 49.6901
117
+ S 40.2354 64.1592 49.7936
118
+ S 40.2274 64.3003 49.8769
119
+ S 40.3400 64.4381 50.0274
120
+ S 40.3105 64.5678 50.1655
121
+ S 40.2298 64.5908 50.2520
122
+ S 40.1373 64.5469 50.3588
123
+ S 40.1295 64.5574 50.5084
124
+ S 40.1647 64.6050 50.6598
125
+ S 40.2239 64.5907 50.8322
126
+ S 40.2452 64.5044 50.9768
127
+ S 40.3166 64.3620 51.0618
128
+ S 40.3277 64.2945 51.0989
129
+ S 40.3340 64.2335 51.1232
130
+ S 40.3867 64.1634 51.1276
131
+ S 40.4307 64.1263 51.1546
132
+ S 40.3488 64.0815 51.1647
133
+ S 40.3058 64.0470 51.1820
134
+ S 40.2801 64.0279 51.2813
135
+ S 40.2886 64.0175 51.3897
136
+ S 40.3303 64.0125 51.4157
137
+ S 40.3102 64.0137 51.4284
138
+ S 40.2813 64.1139 51.4808
139
+ S 40.3865 64.1949 51.6087
140
+ S 40.4533 64.3327 51.7666
141
+ S 40.4152 64.5523 51.9040
142
+ S 40.4090 64.6676 52.0177
143
+ S 40.3930 64.7768 52.0807
144
+ S 40.3658 64.7909 52.0504
145
+ S 40.3231 64.7352 52.0187
146
+ S 40.2830 64.6772 52.0586
147
+ S 40.2245 64.6407 52.1136
148
+ S 40.0800 64.6568 52.0926
149
+ S 39.9648 64.6812 52.1143
150
+ S 39.8707 64.7350 52.1489
151
+ S 39.8084 64.8680 52.2033
152
+ S 39.7869 64.9810 52.2768
153
+ S 39.7284 65.0947 52.3364
154
+ S 39.5861 65.1542 52.3926
155
+ S 39.4583 65.1884 52.4586
156
+ S 39.2816 65.1359 52.4890
157
+ S 39.0335 65.1402 52.5523
1t32_ligand_native_448/MCpath15.xyz ADDED
@@ -0,0 +1,51 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 49
2
+ 49
3
+ S 40.1876 59.5706 47.4092
4
+ S 40.1268 59.5566 47.4126
5
+ S 40.1530 59.5624 47.4008
6
+ S 40.2587 59.5744 47.3733
7
+ S 40.3308 59.5460 47.3605
8
+ S 40.3231 59.5818 47.3908
9
+ S 40.2922 59.6700 47.3900
10
+ S 40.2589 59.7233 47.4388
11
+ S 40.2407 59.7946 47.5456
12
+ S 40.2736 59.7495 47.6354
13
+ S 40.2745 59.8132 47.6200
14
+ S 40.2571 59.8999 47.5646
15
+ S 40.2606 59.9904 47.5058
16
+ S 40.2413 60.0617 47.4349
17
+ S 40.3123 60.0156 47.4182
18
+ S 40.4163 60.0462 47.4514
19
+ S 40.4713 60.1556 47.5081
20
+ S 40.5002 60.2341 47.5324
21
+ S 40.5243 60.2018 47.5646
22
+ S 40.5268 60.1720 47.5982
23
+ S 40.4733 60.2099 47.6854
24
+ S 40.4182 60.2188 47.6915
25
+ S 40.3634 60.2674 47.6882
26
+ S 40.2906 60.3064 47.6268
27
+ S 40.2609 60.3825 47.5399
28
+ S 40.3316 60.4892 47.4848
29
+ S 40.4293 60.5550 47.4911
30
+ S 40.5155 60.6001 47.4392
31
+ S 40.5770 60.6069 47.4181
32
+ S 40.6022 60.6972 47.4086
33
+ S 40.6144 60.7659 47.4065
34
+ S 40.5833 60.8627 47.4338
35
+ S 40.5246 60.9449 47.4127
36
+ S 40.5097 61.0487 47.3890
37
+ S 40.5637 61.2081 47.4353
38
+ S 40.5702 61.3871 47.5251
39
+ S 40.5684 61.4817 47.5757
40
+ S 40.5538 61.6186 47.5591
41
+ S 40.4983 61.7648 47.5172
42
+ S 40.4404 61.8043 47.5204
43
+ S 40.4505 61.8071 47.5468
44
+ S 40.5203 61.8082 47.5912
45
+ S 40.6004 61.7638 47.6714
46
+ S 40.5416 61.7182 47.7493
47
+ S 40.4508 61.7622 47.8047
48
+ S 40.3499 61.7196 47.8591
49
+ S 40.2329 61.6218 47.8656
50
+ S 40.0903 61.5848 47.8023
51
+ S 39.9146 61.5104 47.7282
1t32_ligand_native_448/MCpath16.xyz ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
+ 4
2
+ 4
3
+ S 40.2663 59.6893 47.2043
4
+ S 40.2125 59.7492 47.1829
5
+ S 40.1126 59.8380 47.1607
6
+ S 40.0282 59.8626 47.1620
1t32_ligand_native_448/MCpath17.xyz ADDED
@@ -0,0 +1,78 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 76
2
+ 76
3
+ S 40.1564 59.6824 47.0737
4
+ S 40.1049 59.7092 47.0385
5
+ S 40.0882 59.7079 47.0588
6
+ S 40.1183 59.6887 47.0892
7
+ S 40.1306 59.6874 47.0420
8
+ S 40.1072 59.7089 46.9355
9
+ S 40.1313 59.6591 46.8278
10
+ S 40.1810 59.6583 46.7836
11
+ S 40.2003 59.6796 46.7393
12
+ S 40.2801 59.6936 46.6786
13
+ S 40.3626 59.6994 46.6514
14
+ S 40.3500 59.6930 46.6339
15
+ S 40.3353 59.6791 46.6053
16
+ S 40.3118 59.6692 46.5559
17
+ S 40.2854 59.6168 46.5049
18
+ S 40.3286 59.5327 46.4894
19
+ S 40.3814 59.5012 46.4928
20
+ S 40.3661 59.5088 46.5853
21
+ S 40.3520 59.5780 46.6340
22
+ S 40.3401 59.5472 46.6990
23
+ S 40.3142 59.5001 46.7771
24
+ S 40.3101 59.5313 46.8370
25
+ S 40.3078 59.5712 46.8821
26
+ S 40.4086 59.6095 46.8543
27
+ S 40.5025 59.6329 46.7660
28
+ S 40.5966 59.5595 46.6749
29
+ S 40.7067 59.4786 46.5951
30
+ S 40.7539 59.4324 46.5013
31
+ S 40.6757 59.4410 46.3615
32
+ S 40.6243 59.4252 46.2437
33
+ S 40.6168 59.4205 46.1859
34
+ S 40.5939 59.4581 46.1443
35
+ S 40.4502 59.5594 46.1817
36
+ S 40.4719 59.5995 46.2670
37
+ S 40.5227 59.6075 46.3708
38
+ S 40.5715 59.6880 46.4671
39
+ S 40.5886 59.8157 46.5123
40
+ S 40.5983 60.0944 46.5255
41
+ S 40.6633 60.4021 46.5231
42
+ S 40.7676 60.6572 46.5352
43
+ S 40.8698 60.9056 46.5397
44
+ S 40.9023 60.9909 46.5621
45
+ S 40.8712 61.0354 46.6401
46
+ S 40.8126 61.1318 46.7280
47
+ S 40.7358 61.3165 46.7982
48
+ S 40.6407 61.4059 46.7983
49
+ S 40.5287 61.4611 46.7241
50
+ S 40.4800 61.5557 46.7706
51
+ S 40.4498 61.6242 46.8127
52
+ S 40.3937 61.6440 46.7494
53
+ S 40.3204 61.6923 46.7124
54
+ S 40.2545 61.7266 46.7082
55
+ S 40.2468 61.7410 46.7244
56
+ S 40.2663 61.7331 46.7054
57
+ S 40.2564 61.7946 46.7079
58
+ S 40.3149 61.8549 46.7887
59
+ S 40.4208 61.8694 46.8605
60
+ S 40.4589 61.9241 46.8958
61
+ S 40.3280 62.0075 46.9417
62
+ S 40.2056 62.0933 46.9117
63
+ S 40.1796 62.1267 46.8860
64
+ S 40.2094 62.1620 46.8861
65
+ S 40.2577 62.1989 46.9067
66
+ S 40.3397 62.3118 46.8632
67
+ S 40.3907 62.4560 46.7945
68
+ S 40.4826 62.5821 46.7286
69
+ S 40.5689 62.6308 46.6568
70
+ S 40.5791 62.6391 46.5125
71
+ S 40.5725 62.6429 46.3479
72
+ S 40.5890 62.6594 46.2373
73
+ S 40.6595 62.6592 46.2106
74
+ S 40.6576 62.6429 46.2160
75
+ S 40.7387 62.6028 46.1382
76
+ S 40.8559 62.5787 46.1391
77
+ S 40.9030 62.6071 46.1963
78
+ S 40.9043 62.7088 46.2451
1t32_ligand_native_448/MCpath18.xyz ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 135
2
+ 135
3
+ S 40.3056 59.3945 47.6993
4
+ S 40.3258 59.4391 47.6894
5
+ S 40.3654 59.4989 47.6730
6
+ S 40.4446 59.5310 47.6195
7
+ S 40.5006 59.5837 47.5768
8
+ S 40.5845 59.5745 47.5426
9
+ S 40.6602 59.5408 47.5275
10
+ S 40.6297 59.5017 47.5443
11
+ S 40.5200 59.4664 47.5967
12
+ S 40.4105 59.4334 47.6070
13
+ S 40.3472 59.4467 47.5511
14
+ S 40.3105 59.4655 47.4904
15
+ S 40.3086 59.4529 47.4563
16
+ S 40.2868 59.4787 47.4525
17
+ S 40.2612 59.5116 47.4793
18
+ S 40.2906 59.5737 47.4787
19
+ S 40.2710 59.5798 47.4711
20
+ S 40.2446 59.5762 47.4872
21
+ S 40.3324 59.6193 47.5455
22
+ S 40.4591 59.6538 47.5326
23
+ S 40.4908 59.6781 47.4936
24
+ S 40.4705 59.7139 47.4734
25
+ S 40.4251 59.6967 47.4839
26
+ S 40.4002 59.7114 47.4926
27
+ S 40.3694 59.7664 47.5503
28
+ S 40.3290 59.8790 47.5434
29
+ S 40.3573 60.0056 47.5654
30
+ S 40.3521 60.2018 47.6288
31
+ S 40.2962 60.3895 47.6826
32
+ S 40.2553 60.6038 47.7235
33
+ S 40.2988 60.7312 47.6502
34
+ S 40.3928 60.7782 47.6021
35
+ S 40.5031 60.8411 47.5523
36
+ S 40.6136 60.8806 47.4440
37
+ S 40.7005 60.9641 47.3741
38
+ S 40.7574 60.9300 47.3358
39
+ S 40.7838 60.9482 47.3113
40
+ S 40.8443 60.9680 47.2605
41
+ S 40.9035 61.0739 47.1882
42
+ S 40.9449 61.1750 47.1726
43
+ S 40.9203 61.2789 47.2240
44
+ S 40.8503 61.4285 47.3380
45
+ S 40.7660 61.4317 47.4431
46
+ S 40.6718 61.4426 47.4356
47
+ S 40.5903 61.5020 47.3659
48
+ S 40.5684 61.6063 47.2611
49
+ S 40.5420 61.6430 47.1735
50
+ S 40.4907 61.7427 47.1018
51
+ S 40.5062 61.7317 47.0430
52
+ S 40.5616 61.7445 47.0022
53
+ S 40.5901 61.7312 46.9326
54
+ S 40.5333 61.7064 46.8876
55
+ S 40.4925 61.6608 46.7871
56
+ S 40.4717 61.5733 46.6217
57
+ S 40.3820 61.5441 46.3838
58
+ S 40.2950 61.5788 46.1372
59
+ S 40.2525 61.6351 45.9615
60
+ S 40.2945 61.6690 45.8559
61
+ S 40.3577 61.6792 45.7537
62
+ S 40.4548 61.7230 45.6882
63
+ S 40.5288 61.7289 45.6596
64
+ S 40.6245 61.7089 45.7060
65
+ S 40.7482 61.7455 45.7061
66
+ S 40.7891 61.7918 45.6781
67
+ S 40.7462 61.8090 45.6909
68
+ S 40.7483 61.8059 45.7234
69
+ S 40.7406 61.8675 45.7357
70
+ S 40.7713 61.9361 45.7366
71
+ S 40.7319 61.9394 45.7276
72
+ S 40.6994 61.8596 45.7740
73
+ S 40.7266 61.7754 45.8988
74
+ S 40.7451 61.7029 45.9895
75
+ S 40.7115 61.5426 45.9553
76
+ S 40.6182 61.4421 45.8090
77
+ S 40.5027 61.3676 45.6161
78
+ S 40.4490 61.3445 45.4314
79
+ S 40.4296 61.3214 45.3224
80
+ S 40.4021 61.2712 45.2461
81
+ S 40.4123 61.1923 45.1928
82
+ S 40.4684 61.1512 45.1812
83
+ S 40.4579 61.0791 45.1483
84
+ S 40.4458 60.9939 45.1181
85
+ S 40.4667 60.9589 45.0119
86
+ S 40.4814 60.9801 44.9074
87
+ S 40.4791 61.0062 44.8937
88
+ S 40.5164 61.0335 44.9157
89
+ S 40.5683 61.0558 44.9065
90
+ S 40.5474 60.9949 44.8787
91
+ S 40.5767 61.0067 44.7924
92
+ S 40.6391 60.9986 44.7154
93
+ S 40.6240 61.0495 44.6624
94
+ S 40.5904 61.1220 44.6216
95
+ S 40.5860 61.1350 44.6211
96
+ S 40.5560 61.2099 44.6017
97
+ S 40.5175 61.2486 44.5523
98
+ S 40.5186 61.3117 44.4890
99
+ S 40.5175 61.3880 44.4566
100
+ S 40.5570 61.4390 44.4772
101
+ S 40.5968 61.4378 44.5115
102
+ S 40.6383 61.4262 44.5222
103
+ S 40.5867 61.4047 44.5484
104
+ S 40.5734 61.3525 44.5682
105
+ S 40.5105 61.2748 44.6376
106
+ S 40.4721 61.2598 44.7202
107
+ S 40.4973 61.2911 44.7773
108
+ S 40.4624 61.3307 44.7929
109
+ S 40.4495 61.4131 44.8407
110
+ S 40.4122 61.4349 44.8721
111
+ S 40.3615 61.3622 44.8672
112
+ S 40.2887 61.2621 44.8432
113
+ S 40.2503 61.2786 44.7724
114
+ S 40.2016 61.3102 44.6839
115
+ S 40.1254 61.3596 44.6115
116
+ S 40.1434 61.3789 44.5135
117
+ S 40.1839 61.3425 44.4414
118
+ S 40.2277 61.3023 44.3892
119
+ S 40.2653 61.1856 44.3755
120
+ S 40.3292 61.1934 44.3560
121
+ S 40.3579 61.2518 44.3167
122
+ S 40.3645 61.3182 44.2621
123
+ S 40.3446 61.3523 44.1993
124
+ S 40.3665 61.3478 44.1190
125
+ S 40.4461 61.3200 44.0939
126
+ S 40.5093 61.3116 44.1099
127
+ S 40.6089 61.3594 44.1624
128
+ S 40.6312 61.3996 44.1841
129
+ S 40.5691 61.4026 44.1622
130
+ S 40.5565 61.4079 44.1085
131
+ S 40.6352 61.4742 44.0887
132
+ S 40.7229 61.6288 44.0927
133
+ S 40.7429 61.7764 44.0872
134
+ S 40.6779 61.9475 44.1723
135
+ S 40.5229 62.1824 44.2622
136
+ S 40.4787 62.5414 44.2999
137
+ S 40.4536 62.8353 44.3218
1t32_ligand_native_448/MCpath19.xyz ADDED
@@ -0,0 +1,145 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 143
2
+ 143
3
+ S 40.2534 59.5148 47.1967
4
+ S 40.2374 59.5355 47.1196
5
+ S 40.2640 59.6105 47.0535
6
+ S 40.2395 59.6802 47.0587
7
+ S 40.1798 59.7336 47.1006
8
+ S 40.1928 59.7303 47.1287
9
+ S 40.2209 59.6857 47.1572
10
+ S 40.3418 59.6336 47.2135
11
+ S 40.3796 59.6254 47.2111
12
+ S 40.4011 59.6461 47.1874
13
+ S 40.4393 59.6779 47.1292
14
+ S 40.4371 59.6620 47.0995
15
+ S 40.4501 59.6415 47.1627
16
+ S 40.5020 59.5884 47.2935
17
+ S 40.5244 59.5353 47.3989
18
+ S 40.5210 59.4107 47.4680
19
+ S 40.4928 59.2893 47.5365
20
+ S 40.4497 59.2156 47.5189
21
+ S 40.4229 59.1939 47.5164
22
+ S 40.4298 59.2055 47.5748
23
+ S 40.4258 59.1528 47.6647
24
+ S 40.4543 59.1108 47.7779
25
+ S 40.4876 59.1567 47.7831
26
+ S 40.5352 59.2798 47.7382
27
+ S 40.6040 59.3599 47.6744
28
+ S 40.6251 59.4433 47.6221
29
+ S 40.6808 59.5338 47.5784
30
+ S 40.6257 59.5679 47.5672
31
+ S 40.5233 59.5855 47.5705
32
+ S 40.4777 59.6317 47.5624
33
+ S 40.4317 59.6392 47.5513
34
+ S 40.4155 59.6263 47.5174
35
+ S 40.3937 59.6054 47.5254
36
+ S 40.3760 59.6243 47.5387
37
+ S 40.3731 59.6313 47.5140
38
+ S 40.3817 59.6311 47.4897
39
+ S 40.4162 59.6938 47.4653
40
+ S 40.4803 59.7196 47.4885
41
+ S 40.4635 59.6557 47.5075
42
+ S 40.4339 59.5704 47.5039
43
+ S 40.4328 59.5069 47.4619
44
+ S 40.5138 59.4046 47.3947
45
+ S 40.5893 59.3191 47.3593
46
+ S 40.6328 59.2668 47.3546
47
+ S 40.6559 59.2998 47.3689
48
+ S 40.7679 59.3019 47.3681
49
+ S 40.8084 59.3875 47.4093
50
+ S 40.8793 59.5039 47.4458
51
+ S 40.8538 59.5319 47.4481
52
+ S 40.8086 59.5400 47.4185
53
+ S 40.8371 59.4661 47.4283
54
+ S 40.8717 59.4068 47.4103
55
+ S 40.8384 59.4378 47.4145
56
+ S 40.7719 59.5263 47.4045
57
+ S 40.6830 59.6026 47.4163
58
+ S 40.6087 59.5925 47.5014
59
+ S 40.6854 59.5958 47.5752
60
+ S 40.7452 59.6102 47.5797
61
+ S 40.6945 59.6700 47.5878
62
+ S 40.6696 59.7024 47.6041
63
+ S 40.5894 59.6771 47.6579
64
+ S 40.4981 59.6356 47.7118
65
+ S 40.4295 59.5755 47.7426
66
+ S 40.4223 59.5133 47.8064
67
+ S 40.3610 59.4893 47.8309
68
+ S 40.3220 59.4546 47.8793
69
+ S 40.3300 59.5169 47.8954
70
+ S 40.3895 59.5683 47.9104
71
+ S 40.4576 59.5502 47.9032
72
+ S 40.4461 59.4776 47.8711
73
+ S 40.4391 59.4702 47.7870
74
+ S 40.4799 59.4476 47.7187
75
+ S 40.4982 59.4320 47.6994
76
+ S 40.4848 59.4072 47.6687
77
+ S 40.4201 59.3508 47.6614
78
+ S 40.4220 59.3538 47.6666
79
+ S 40.4720 59.3371 47.6882
80
+ S 40.4864 59.3691 47.7631
81
+ S 40.4916 59.4169 47.8281
82
+ S 40.3633 59.4449 47.7481
83
+ S 40.3006 59.3806 47.5625
84
+ S 40.3001 59.3267 47.5184
85
+ S 40.2932 59.2059 47.5467
86
+ S 40.2663 59.1357 47.5791
87
+ S 40.1992 59.1452 47.5986
88
+ S 40.1870 59.1946 47.6548
89
+ S 40.3226 59.2665 47.6518
90
+ S 40.4573 59.2453 47.5796
91
+ S 40.4807 59.3022 47.4972
92
+ S 40.4668 59.3550 47.4317
93
+ S 40.4534 59.4013 47.3834
94
+ S 40.4134 59.4279 47.3388
95
+ S 40.3751 59.4007 47.3732
96
+ S 40.3659 59.3896 47.4093
97
+ S 40.4202 59.5071 47.3676
98
+ S 40.4716 59.6396 47.3583
99
+ S 40.5229 59.7169 47.4233
100
+ S 40.6009 59.9552 47.5183
101
+ S 40.6695 60.4867 47.6099
102
+ S 40.7598 61.0938 47.7466
103
+ S 40.8371 61.5423 47.8931
104
+ S 40.8423 61.9423 47.9970
105
+ S 40.7557 62.1486 48.1313
106
+ S 40.6634 62.1986 48.2878
107
+ S 40.5355 62.0692 48.4040
108
+ S 40.4106 61.9666 48.5333
109
+ S 40.3638 61.7847 48.6686
110
+ S 40.3228 61.5875 48.7092
111
+ S 40.3200 61.4557 48.7174
112
+ S 40.2877 61.4094 48.7210
113
+ S 40.2564 61.4304 48.7304
114
+ S 40.3030 61.5586 48.6831
115
+ S 40.3359 61.6412 48.6435
116
+ S 40.3471 61.6958 48.6693
117
+ S 40.4543 61.7306 48.6830
118
+ S 40.6355 61.6910 48.6489
119
+ S 40.7976 61.6642 48.6331
120
+ S 40.8753 61.7274 48.6466
121
+ S 40.8544 61.7319 48.6334
122
+ S 40.8509 61.7434 48.6586
123
+ S 40.7630 61.8186 48.6328
124
+ S 40.6770 61.8316 48.6094
125
+ S 40.6100 61.8671 48.5712
126
+ S 40.5943 61.9754 48.5576
127
+ S 40.6566 62.1022 48.5361
128
+ S 40.6992 62.2235 48.5077
129
+ S 40.8053 62.3315 48.4923
130
+ S 40.8189 62.4411 48.4170
131
+ S 40.7876 62.5217 48.3521
132
+ S 40.6653 62.5864 48.3099
133
+ S 40.6084 62.6482 48.2977
134
+ S 40.5550 62.7587 48.2970
135
+ S 40.5067 62.8268 48.2043
136
+ S 40.5304 62.8915 48.1994
137
+ S 40.5269 62.9952 48.2015
138
+ S 40.5099 63.0377 48.1506
139
+ S 40.5406 63.0036 48.1688
140
+ S 40.5675 62.9945 48.2467
141
+ S 40.5777 63.0389 48.3809
142
+ S 40.5955 63.1396 48.4906
143
+ S 40.6456 63.2723 48.4920
144
+ S 40.6459 63.4758 48.4885
145
+ S 40.6599 63.6679 48.5143
1t32_ligand_native_448/MCpath2.xyz ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 117
2
+ 117
3
+ S 40.2634 59.5482 46.8813
4
+ S 40.2727 59.6124 46.8484
5
+ S 40.2562 59.7368 46.8291
6
+ S 40.2833 59.8281 46.7961
7
+ S 40.2428 59.9204 46.7497
8
+ S 40.1796 59.9200 46.6728
9
+ S 40.1572 59.8541 46.5791
10
+ S 40.2031 59.7504 46.5118
11
+ S 40.2530 59.6678 46.5068
12
+ S 40.2783 59.5816 46.5382
13
+ S 40.3398 59.5272 46.5844
14
+ S 40.4603 59.5179 46.6845
15
+ S 40.5381 59.5228 46.8206
16
+ S 40.5108 59.4567 46.8579
17
+ S 40.4377 59.4039 46.8595
18
+ S 40.4291 59.4140 46.7635
19
+ S 40.4672 59.3849 46.6662
20
+ S 40.5260 59.4827 46.6166
21
+ S 40.5664 59.5976 46.5993
22
+ S 40.5300 59.6807 46.4906
23
+ S 40.4923 59.6910 46.4604
24
+ S 40.4737 59.6980 46.4752
25
+ S 40.4139 59.6748 46.4632
26
+ S 40.3527 59.6274 46.4529
27
+ S 40.3788 59.5851 46.4339
28
+ S 40.4212 59.5805 46.4797
29
+ S 40.3804 59.5826 46.5085
30
+ S 40.3107 59.5102 46.4907
31
+ S 40.3103 59.4472 46.4667
32
+ S 40.2559 59.3704 46.4298
33
+ S 40.2227 59.3311 46.4443
34
+ S 40.2408 59.3911 46.4328
35
+ S 40.2825 59.4608 46.4717
36
+ S 40.3467 59.5185 46.4282
37
+ S 40.3318 59.4535 46.3815
38
+ S 40.3069 59.3938 46.3456
39
+ S 40.3551 59.3820 46.3427
40
+ S 40.4028 59.4373 46.3459
41
+ S 40.4661 59.5128 46.3466
42
+ S 40.4538 59.5317 46.3291
43
+ S 40.4314 59.5325 46.2757
44
+ S 40.4260 59.5969 46.2891
45
+ S 40.4004 59.6820 46.3226
46
+ S 40.4302 59.7389 46.3615
47
+ S 40.4503 59.8373 46.4075
48
+ S 40.5043 60.0602 46.4581
49
+ S 40.4992 60.3986 46.4777
50
+ S 40.4816 60.7222 46.4941
51
+ S 40.4236 60.9708 46.4874
52
+ S 40.4092 61.0784 46.4722
53
+ S 40.3313 61.1757 46.5339
54
+ S 40.2824 61.2833 46.6430
55
+ S 40.2972 61.3585 46.7378
56
+ S 40.2634 61.4286 46.8068
57
+ S 40.2597 61.5202 46.8577
58
+ S 40.2950 61.6492 46.9132
59
+ S 40.2957 61.7263 46.9940
60
+ S 40.2628 61.6900 47.0061
61
+ S 40.2633 61.5986 47.0500
62
+ S 40.2617 61.5519 47.2053
63
+ S 40.2132 61.5358 47.3861
64
+ S 40.1606 61.5582 47.5166
65
+ S 40.1923 61.5784 47.6535
66
+ S 40.2265 61.5262 47.8403
67
+ S 40.2359 61.4531 48.0503
68
+ S 40.2934 61.3304 48.2801
69
+ S 40.3943 61.2460 48.4750
70
+ S 40.4897 61.2093 48.6351
71
+ S 40.4543 61.2499 48.7090
72
+ S 40.4047 61.3705 48.6980
73
+ S 40.3455 61.4317 48.6622
74
+ S 40.3226 61.4660 48.6416
75
+ S 40.2952 61.5287 48.6333
76
+ S 40.2683 61.5352 48.6474
77
+ S 40.2184 61.5343 48.6215
78
+ S 40.1932 61.5897 48.5895
79
+ S 40.2373 61.5957 48.5879
80
+ S 40.3792 61.5200 48.5462
81
+ S 40.4882 61.4534 48.5493
82
+ S 40.5499 61.3930 48.6237
83
+ S 40.5225 61.3128 48.5724
84
+ S 40.4859 61.2073 48.4451
85
+ S 40.5186 61.1784 48.3271
86
+ S 40.5336 61.1814 48.2591
87
+ S 40.5644 61.1801 48.2750
88
+ S 40.6497 61.2198 48.2739
89
+ S 40.6458 61.2525 48.2335
90
+ S 40.6005 61.2872 48.2504
91
+ S 40.5321 61.2503 48.3493
92
+ S 40.4632 61.1912 48.4927
93
+ S 40.4319 61.1493 48.6079
94
+ S 40.4825 61.1032 48.6420
95
+ S 40.4771 61.1306 48.6846
96
+ S 40.4767 61.1997 48.7183
97
+ S 40.3999 61.2317 48.7050
98
+ S 40.2939 61.2870 48.6621
99
+ S 40.1910 61.3895 48.5545
100
+ S 40.1172 61.5339 48.4809
101
+ S 40.1482 61.6512 48.4130
102
+ S 40.2947 61.7772 48.4324
103
+ S 40.2988 61.9122 48.4131
104
+ S 40.2804 62.1086 48.4431
105
+ S 40.3372 62.2952 48.4442
106
+ S 40.4048 62.4952 48.3753
107
+ S 40.4967 62.7503 48.3528
108
+ S 40.5465 62.9152 48.3424
109
+ S 40.5079 62.9778 48.3107
110
+ S 40.4903 63.0285 48.2042
111
+ S 40.4676 63.0345 48.0690
112
+ S 40.5254 63.0155 47.9624
113
+ S 40.5486 62.9273 47.8690
114
+ S 40.5719 62.9482 47.7693
115
+ S 40.6159 62.9678 47.6298
116
+ S 40.7095 62.9850 47.4706
117
+ S 40.8472 63.0455 47.3219
118
+ S 40.8893 63.0926 47.1646
119
+ S 40.9029 63.0574 46.9947
1t32_ligand_native_448/MCpath20.xyz ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
+ 4
2
+ 4
3
+ S 40.1775 59.8682 47.5025
4
+ S 40.1185 59.8367 47.5205
5
+ S 40.0839 59.7621 47.4801
6
+ S 40.0339 59.7231 47.5057
1t32_ligand_native_448/MCpath21.xyz ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 129
2
+ 129
3
+ S 40.1541 59.5640 47.3897
4
+ S 40.1456 59.6264 47.3923
5
+ S 40.1163 59.7049 47.3943
6
+ S 40.1521 59.7424 47.4199
7
+ S 40.1413 59.7593 47.4613
8
+ S 40.1397 59.7574 47.4592
9
+ S 40.1902 59.7550 47.4027
10
+ S 40.2159 59.7340 47.3693
11
+ S 40.2351 59.7130 47.3911
12
+ S 40.2197 59.6272 47.4269
13
+ S 40.2109 59.5165 47.5135
14
+ S 40.2227 59.4759 47.5166
15
+ S 40.3067 59.4911 47.5171
16
+ S 40.3976 59.4903 47.4852
17
+ S 40.4554 59.4890 47.4625
18
+ S 40.5240 59.5043 47.4129
19
+ S 40.5654 59.4932 47.3908
20
+ S 40.6191 59.5413 47.3620
21
+ S 40.5824 59.5498 47.3774
22
+ S 40.4662 59.5317 47.3613
23
+ S 40.3638 59.5458 47.3565
24
+ S 40.3348 59.5286 47.3700
25
+ S 40.3567 59.5397 47.4235
26
+ S 40.3655 59.5561 47.3967
27
+ S 40.4343 59.5284 47.4111
28
+ S 40.5412 59.4508 47.5003
29
+ S 40.6049 59.3220 47.5941
30
+ S 40.6723 59.2598 47.6575
31
+ S 40.6848 59.1513 47.7108
32
+ S 40.6673 59.0039 47.6790
33
+ S 40.7138 59.0486 47.6953
34
+ S 40.7756 59.1789 47.6982
35
+ S 40.8313 59.3056 47.7174
36
+ S 40.8547 59.3442 47.6762
37
+ S 40.8420 59.4027 47.5294
38
+ S 40.9150 59.5379 47.4209
39
+ S 40.9377 59.5828 47.3848
40
+ S 40.8414 59.5654 47.3689
41
+ S 40.6362 59.5513 47.4034
42
+ S 40.4658 59.4517 47.3716
43
+ S 40.3833 59.4113 47.3947
44
+ S 40.4047 59.4396 47.4324
45
+ S 40.4749 59.5124 47.4760
46
+ S 40.5571 59.5233 47.5323
47
+ S 40.5273 59.5153 47.5266
48
+ S 40.4345 59.5706 47.5009
49
+ S 40.3750 59.6226 47.4192
50
+ S 40.3752 59.7188 47.4328
51
+ S 40.4392 59.9080 47.5102
52
+ S 40.5070 60.2017 47.5741
53
+ S 40.5453 60.4735 47.5650
54
+ S 40.4799 60.7934 47.5771
55
+ S 40.5125 60.9746 47.6567
56
+ S 40.5718 61.0283 47.6507
57
+ S 40.6279 61.0564 47.6117
58
+ S 40.6087 61.0953 47.5701
59
+ S 40.6233 61.0519 47.5068
60
+ S 40.5602 60.9775 47.4164
61
+ S 40.4530 60.9734 47.2846
62
+ S 40.4009 61.0244 47.1605
63
+ S 40.3972 61.1244 47.1608
64
+ S 40.4153 61.2596 47.1476
65
+ S 40.4457 61.3054 47.1078
66
+ S 40.4729 61.2843 47.0456
67
+ S 40.5045 61.2715 46.9844
68
+ S 40.4882 61.2586 46.8859
69
+ S 40.4838 61.2444 46.7447
70
+ S 40.4339 61.2961 46.6011
71
+ S 40.3667 61.3494 46.4574
72
+ S 40.3239 61.3104 46.2789
73
+ S 40.4008 61.3424 46.1811
74
+ S 40.5578 61.4208 46.0355
75
+ S 40.6669 61.4852 45.8801
76
+ S 40.7878 61.4922 45.7771
77
+ S 40.9048 61.4814 45.6765
78
+ S 41.0044 61.4612 45.5975
79
+ S 41.0055 61.4128 45.6022
80
+ S 40.9795 61.2956 45.5833
81
+ S 40.9056 61.1657 45.5690
82
+ S 40.7651 61.0061 45.5094
83
+ S 40.6152 60.8783 45.4347
84
+ S 40.5445 60.7433 45.4502
85
+ S 40.4970 60.6751 45.4956
86
+ S 40.4238 60.6723 45.5152
87
+ S 40.3487 60.5706 45.5162
88
+ S 40.3838 60.4975 45.5418
89
+ S 40.4918 60.4195 45.4769
90
+ S 40.4998 60.3489 45.3965
91
+ S 40.4284 60.2113 45.2900
92
+ S 40.4432 60.0659 45.2175
93
+ S 40.4926 60.0025 45.1787
94
+ S 40.4643 59.9989 45.1419
95
+ S 40.4592 60.0076 45.0510
96
+ S 40.4734 60.0164 44.9792
97
+ S 40.6005 60.0333 44.9526
98
+ S 40.7063 60.1418 44.9462
99
+ S 40.7135 60.2836 45.0081
100
+ S 40.6068 60.3285 45.0826
101
+ S 40.4683 60.3865 45.1437
102
+ S 40.4403 60.3453 45.0997
103
+ S 40.4663 60.2086 45.0954
104
+ S 40.4357 60.1166 45.1283
105
+ S 40.3529 60.0614 45.1422
106
+ S 40.3036 60.0741 45.1281
107
+ S 40.2410 60.0488 45.0904
108
+ S 40.2230 59.9723 45.1546
109
+ S 40.2804 59.9586 45.2477
110
+ S 40.3395 59.9865 45.3704
111
+ S 40.3799 60.0317 45.4737
112
+ S 40.3568 60.0254 45.5816
113
+ S 40.3546 60.0225 45.6475
114
+ S 40.4028 59.9953 45.6524
115
+ S 40.4974 59.9782 45.6380
116
+ S 40.5439 59.9659 45.5550
117
+ S 40.5048 59.9644 45.4431
118
+ S 40.3722 60.0420 45.4271
119
+ S 40.2386 60.1102 45.3814
120
+ S 40.1471 60.1290 45.3307
121
+ S 40.0833 60.0855 45.2744
122
+ S 39.9991 60.1807 45.3459
123
+ S 39.7148 60.2972 45.4645
124
+ S 39.3609 60.3309 45.6180
125
+ S 39.0566 60.3996 45.7511
126
+ S 38.7644 60.4487 45.8527
127
+ S 38.4311 60.4265 45.9089
128
+ S 38.2289 60.4555 46.0054
129
+ S 38.0988 60.4071 46.0002
130
+ S 38.0716 60.3511 46.0127
131
+ S 38.1461 60.2564 46.0210
1t32_ligand_native_448/MCpath22.xyz ADDED
@@ -0,0 +1,75 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 73
2
+ 73
3
+ S 40.2390 59.4926 47.4197
4
+ S 40.2104 59.5043 47.4137
5
+ S 40.2003 59.4976 47.4032
6
+ S 40.1857 59.5099 47.3699
7
+ S 40.1832 59.4343 47.3492
8
+ S 40.1725 59.3993 47.3210
9
+ S 40.2014 59.3611 47.3536
10
+ S 40.2679 59.3450 47.3706
11
+ S 40.3356 59.3909 47.3989
12
+ S 40.4168 59.4229 47.4555
13
+ S 40.4844 59.4945 47.5118
14
+ S 40.5720 59.6239 47.5163
15
+ S 40.6510 59.6890 47.5265
16
+ S 40.7091 59.7030 47.4777
17
+ S 40.6789 59.7387 47.4453
18
+ S 40.6779 59.7672 47.4335
19
+ S 40.6982 59.9161 47.4552
20
+ S 40.7388 60.1496 47.4541
21
+ S 40.7546 60.4045 47.4908
22
+ S 40.7222 60.5792 47.6026
23
+ S 40.7111 60.5977 47.5973
24
+ S 40.6856 60.4841 47.5342
25
+ S 40.6822 60.4163 47.3999
26
+ S 40.7078 60.4480 47.2471
27
+ S 40.7387 60.4799 47.1077
28
+ S 40.7746 60.5039 47.0860
29
+ S 40.7929 60.5166 47.0914
30
+ S 40.7781 60.5622 47.1301
31
+ S 40.7181 60.5673 47.1494
32
+ S 40.7411 60.5213 47.2199
33
+ S 40.7456 60.5370 47.2880
34
+ S 40.6972 60.6073 47.2800
35
+ S 40.6183 60.6725 47.3348
36
+ S 40.5880 60.6831 47.4817
37
+ S 40.5565 60.7473 47.6540
38
+ S 40.5623 60.8433 47.7336
39
+ S 40.5914 60.8986 47.8553
40
+ S 40.6156 60.9331 47.9545
41
+ S 40.6329 61.0614 47.9736
42
+ S 40.6499 61.2788 47.9417
43
+ S 40.6269 61.4677 47.9402
44
+ S 40.6030 61.5416 47.8950
45
+ S 40.5924 61.6005 47.8364
46
+ S 40.6040 61.7422 47.7732
47
+ S 40.5171 61.8505 47.7307
48
+ S 40.5172 61.9093 47.7353
49
+ S 40.5891 62.0148 47.7703
50
+ S 40.5792 62.1168 47.7781
51
+ S 40.4874 62.1987 47.7646
52
+ S 40.3719 62.1277 47.7962
53
+ S 40.3670 62.0600 47.8283
54
+ S 40.3370 62.0561 47.8654
55
+ S 40.2947 62.0885 47.8926
56
+ S 40.3168 62.2172 47.8116
57
+ S 40.3321 62.3528 47.7091
58
+ S 40.3989 62.4889 47.5881
59
+ S 40.4706 62.5840 47.5417
60
+ S 40.5259 62.6933 47.4845
61
+ S 40.5470 62.7964 47.4512
62
+ S 40.5917 62.8673 47.4529
63
+ S 40.6702 62.8832 47.4509
64
+ S 40.6897 62.9472 47.4610
65
+ S 40.6768 63.0421 47.4954
66
+ S 40.6561 63.0753 47.4768
67
+ S 40.6618 63.0739 47.4956
68
+ S 40.6443 63.0747 47.4462
69
+ S 40.5948 63.0394 47.3641
70
+ S 40.5981 63.0700 47.3550
71
+ S 40.5876 63.1847 47.4097
72
+ S 40.5561 63.3549 47.4386
73
+ S 40.5720 63.4986 47.4089
74
+ S 40.5742 63.5896 47.3857
75
+ S 40.5818 63.6874 47.3408
1t32_ligand_native_448/MCpath23.xyz ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 90
2
+ 90
3
+ S 40.3997 59.5650 47.4145
4
+ S 40.2901 59.6572 47.4583
5
+ S 40.1870 59.7171 47.4703
6
+ S 40.1811 59.6747 47.5096
7
+ S 40.1682 59.6271 47.5109
8
+ S 40.1743 59.6195 47.5344
9
+ S 40.1643 59.6287 47.5643
10
+ S 40.2072 59.6417 47.5678
11
+ S 40.2918 59.6252 47.6140
12
+ S 40.3905 59.5378 47.6770
13
+ S 40.4481 59.4861 47.7294
14
+ S 40.4561 59.4559 47.7196
15
+ S 40.3474 59.3788 47.6205
16
+ S 40.2920 59.4000 47.4804
17
+ S 40.2989 59.4342 47.3463
18
+ S 40.3372 59.4500 47.2704
19
+ S 40.3638 59.4665 47.1820
20
+ S 40.3265 59.5811 47.1543
21
+ S 40.3112 59.7000 47.1216
22
+ S 40.2891 59.8723 47.0713
23
+ S 40.2475 60.1032 47.0308
24
+ S 40.2027 60.2635 47.0020
25
+ S 40.2124 60.3451 46.9440
26
+ S 40.2751 60.4167 46.8326
27
+ S 40.3595 60.4891 46.7622
28
+ S 40.4217 60.5426 46.6739
29
+ S 40.4504 60.5790 46.5693
30
+ S 40.5284 60.5285 46.4526
31
+ S 40.5705 60.4678 46.3735
32
+ S 40.5300 60.3604 46.3200
33
+ S 40.4689 60.2240 46.2935
34
+ S 40.3932 60.1003 46.2452
35
+ S 40.3073 60.0249 46.1919
36
+ S 40.2186 59.9504 46.2374
37
+ S 40.2051 59.9132 46.2425
38
+ S 40.2615 60.0225 46.2945
39
+ S 40.3301 60.1779 46.3905
40
+ S 40.3900 60.3043 46.4677
41
+ S 40.4187 60.3858 46.4459
42
+ S 40.3997 60.4024 46.3574
43
+ S 40.3790 60.4467 46.2442
44
+ S 40.3752 60.4578 46.2102
45
+ S 40.4554 60.4425 46.2094
46
+ S 40.5245 60.4653 46.2126
47
+ S 40.5720 60.4618 46.2446
48
+ S 40.6161 60.4061 46.3335
49
+ S 40.7117 60.3306 46.3770
50
+ S 40.8138 60.2621 46.4156
51
+ S 40.8425 60.2595 46.5331
52
+ S 40.8339 60.3166 46.5781
53
+ S 40.8313 60.3205 46.6347
54
+ S 40.8109 60.3321 46.6731
55
+ S 40.7593 60.2959 46.6842
56
+ S 40.7014 60.2442 46.6923
57
+ S 40.6524 60.2427 46.6857
58
+ S 40.6447 60.4078 46.7130
59
+ S 40.7244 60.5782 46.7282
60
+ S 40.7895 60.6634 46.7364
61
+ S 40.8213 60.7201 46.6416
62
+ S 40.8876 60.8389 46.6171
63
+ S 40.8377 61.0221 46.6912
64
+ S 40.7161 61.1513 46.7901
65
+ S 40.6196 61.3073 46.7924
66
+ S 40.5234 61.4664 46.8133
67
+ S 40.4165 61.7134 46.8672
68
+ S 40.3632 61.9312 46.8797
69
+ S 40.4404 62.0544 46.8919
70
+ S 40.4648 62.1651 46.9027
71
+ S 40.5208 62.2063 46.9010
72
+ S 40.5918 62.2369 46.9070
73
+ S 40.6849 62.2728 46.9139
74
+ S 40.7030 62.2739 46.9199
75
+ S 40.7696 62.2252 46.8954
76
+ S 40.7973 62.1803 46.9328
77
+ S 40.7754 62.1565 46.9862
78
+ S 40.7231 62.1895 47.0504
79
+ S 40.6075 62.2192 47.1130
80
+ S 40.5394 62.2462 47.2261
81
+ S 40.5434 62.2905 47.3861
82
+ S 40.5550 62.2754 47.6024
83
+ S 40.5951 62.1898 47.8732
84
+ S 40.6040 62.0913 48.1221
85
+ S 40.6002 62.0295 48.3029
86
+ S 40.5992 61.9071 48.4324
87
+ S 40.5226 61.7679 48.5578
88
+ S 40.4071 61.6612 48.6623
89
+ S 40.2947 61.5519 48.7785
90
+ S 40.1921 61.4547 48.9541
91
+ S 40.1120 61.3331 49.0427
92
+ S 40.0576 61.1709 49.0287
1t32_ligand_native_448/MCpath25.xyz ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 62
2
+ 62
3
+ S 40.1502 59.5413 47.4525
4
+ S 40.1659 59.6635 47.4398
5
+ S 40.1755 59.7167 47.4099
6
+ S 40.2120 59.7396 47.4146
7
+ S 40.1893 59.7876 47.4384
8
+ S 40.1641 59.8641 47.3984
9
+ S 40.2063 59.9506 47.3568
10
+ S 40.2534 60.0318 47.3282
11
+ S 40.3259 60.0267 47.3076
12
+ S 40.4433 60.0169 47.3619
13
+ S 40.4681 59.9954 47.4526
14
+ S 40.4291 59.9496 47.5236
15
+ S 40.4178 59.9136 47.6255
16
+ S 40.4755 59.9016 47.7108
17
+ S 40.5236 59.9088 47.7841
18
+ S 40.5828 59.8484 47.8580
19
+ S 40.6157 59.8384 47.9293
20
+ S 40.5899 59.8791 47.9468
21
+ S 40.5063 59.9957 47.9428
22
+ S 40.5054 60.1163 47.8809
23
+ S 40.5549 60.2134 47.8437
24
+ S 40.6081 60.3075 47.8324
25
+ S 40.6354 60.3534 47.7609
26
+ S 40.7016 60.3387 47.7411
27
+ S 40.7629 60.3721 47.7374
28
+ S 40.7681 60.3478 47.7099
29
+ S 40.7730 60.3568 47.6164
30
+ S 40.7602 60.3756 47.5824
31
+ S 40.7841 60.4149 47.5186
32
+ S 40.7881 60.4280 47.5026
33
+ S 40.7886 60.3363 47.5048
34
+ S 40.7458 60.2995 47.4994
35
+ S 40.7071 60.3302 47.5145
36
+ S 40.6554 60.3607 47.4315
37
+ S 40.6032 60.4340 47.3247
38
+ S 40.6545 60.4726 47.2844
39
+ S 40.7044 60.5445 47.2142
40
+ S 40.7890 60.6054 47.1750
41
+ S 40.8118 60.7039 47.1608
42
+ S 40.7264 60.8399 47.1249
43
+ S 40.6755 60.9597 47.1519
44
+ S 40.6586 61.0757 47.1799
45
+ S 40.6340 61.2388 47.2623
46
+ S 40.6071 61.4091 47.4067
47
+ S 40.5849 61.5691 47.5389
48
+ S 40.5670 61.7162 47.6109
49
+ S 40.5920 61.7989 47.6897
50
+ S 40.5956 61.8095 47.7626
51
+ S 40.5754 61.7927 47.7443
52
+ S 40.5126 61.7658 47.7019
53
+ S 40.4912 61.7081 47.6481
54
+ S 40.4735 61.6947 47.5804
55
+ S 40.4561 61.7470 47.5380
56
+ S 40.4712 61.8466 47.4772
57
+ S 40.5505 61.8552 47.3677
58
+ S 40.6144 61.8730 47.2456
59
+ S 40.6525 61.8868 47.1073
60
+ S 40.5647 61.9748 47.0497
61
+ S 40.4394 62.0725 47.0925
62
+ S 40.2969 62.1319 47.1202
63
+ S 40.1561 62.2093 47.1845
64
+ S 40.0030 62.2543 47.2403
1t32_ligand_native_448/MCpath26.xyz ADDED
@@ -0,0 +1,77 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 75
2
+ 75
3
+ S 40.2330 59.5533 47.3825
4
+ S 40.2446 59.5222 47.3740
5
+ S 40.2408 59.5607 47.3720
6
+ S 40.2181 59.5598 47.3639
7
+ S 40.1800 59.5045 47.3772
8
+ S 40.1880 59.5088 47.3988
9
+ S 40.2724 59.5183 47.4976
10
+ S 40.3318 59.4920 47.5405
11
+ S 40.2843 59.4673 47.5638
12
+ S 40.2740 59.4450 47.5809
13
+ S 40.2938 59.4669 47.6085
14
+ S 40.3931 59.4926 47.5969
15
+ S 40.4857 59.5005 47.5734
16
+ S 40.4835 59.4405 47.5074
17
+ S 40.3782 59.2897 47.4380
18
+ S 40.3287 59.1951 47.4126
19
+ S 40.3707 59.1724 47.4615
20
+ S 40.4972 59.1723 47.4865
21
+ S 40.5625 59.1712 47.4755
22
+ S 40.5594 59.2580 47.4212
23
+ S 40.5385 59.2623 47.3539
24
+ S 40.5126 59.2964 47.3220
25
+ S 40.4927 59.3444 47.3294
26
+ S 40.4880 59.3955 47.3579
27
+ S 40.5923 59.3744 47.4180
28
+ S 40.6700 59.3906 47.5793
29
+ S 40.6879 59.4084 47.7532
30
+ S 40.6286 59.4280 47.8085
31
+ S 40.5601 59.4537 47.8117
32
+ S 40.5946 59.5178 47.7727
33
+ S 40.6182 59.5257 47.7231
34
+ S 40.6730 59.6004 47.6757
35
+ S 40.7092 59.7306 47.6367
36
+ S 40.6981 59.8946 47.6644
37
+ S 40.7124 60.1370 47.6617
38
+ S 40.7070 60.3627 47.6997
39
+ S 40.7036 60.5341 47.7879
40
+ S 40.7110 60.7560 47.8610
41
+ S 40.5838 60.9371 47.9173
42
+ S 40.5163 61.0238 47.8903
43
+ S 40.5072 61.0692 47.7666
44
+ S 40.5187 61.0867 47.7404
45
+ S 40.5492 61.0486 47.7675
46
+ S 40.5473 60.9754 47.8045
47
+ S 40.5357 60.9714 47.8714
48
+ S 40.5008 60.9924 47.9369
49
+ S 40.4594 61.0489 47.9452
50
+ S 40.4636 61.1776 47.9500
51
+ S 40.5303 61.3352 48.0203
52
+ S 40.5644 61.4248 48.1914
53
+ S 40.5551 61.4436 48.3395
54
+ S 40.5148 61.4505 48.4025
55
+ S 40.4047 61.4104 48.4501
56
+ S 40.2535 61.3626 48.5629
57
+ S 40.1489 61.3839 48.7055
58
+ S 40.1259 61.4610 48.8041
59
+ S 40.1506 61.3981 48.9046
60
+ S 40.1877 61.3907 49.0199
61
+ S 40.1961 61.3971 49.1753
62
+ S 40.2199 61.3800 49.2876
63
+ S 40.2601 61.3865 49.3905
64
+ S 40.2984 61.4351 49.4699
65
+ S 40.2945 61.3930 49.5593
66
+ S 40.2785 61.3370 49.6985
67
+ S 40.2716 61.3458 49.8606
68
+ S 40.2769 61.3899 49.9385
69
+ S 40.3049 61.4238 49.9608
70
+ S 40.3658 61.4536 50.0329
71
+ S 40.4198 61.4809 50.1041
72
+ S 40.4182 61.5188 50.1166
73
+ S 40.3903 61.5706 50.0906
74
+ S 40.3609 61.5071 50.1077
75
+ S 40.2877 61.3529 50.1518
76
+ S 40.1382 61.2219 50.2329
77
+ S 40.0290 61.1016 50.3281
1t32_ligand_native_448/MCpath27.xyz ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 85
2
+ 85
3
+ S 40.1821 59.7141 47.2451
4
+ S 40.1018 59.6702 47.2896
5
+ S 40.1188 59.7348 47.3520
6
+ S 40.2077 59.8397 47.4319
7
+ S 40.2303 59.8944 47.4692
8
+ S 40.2016 59.9609 47.5094
9
+ S 40.2260 59.9983 47.4339
10
+ S 40.2469 60.0326 47.3549
11
+ S 40.2826 60.1655 47.3238
12
+ S 40.3443 60.3394 47.3167
13
+ S 40.4191 60.3883 47.2577
14
+ S 40.4436 60.4233 47.2356
15
+ S 40.4272 60.3855 47.2852
16
+ S 40.4122 60.2448 47.4208
17
+ S 40.3739 60.1008 47.5242
18
+ S 40.3589 59.9773 47.5736
19
+ S 40.3871 59.9490 47.6349
20
+ S 40.3700 59.9755 47.6687
21
+ S 40.3998 59.9568 47.6833
22
+ S 40.4205 59.9904 47.7594
23
+ S 40.4429 60.0457 47.7253
24
+ S 40.4751 60.0975 47.7386
25
+ S 40.5548 60.1292 47.7139
26
+ S 40.6169 60.1323 47.7151
27
+ S 40.5892 60.1287 47.7357
28
+ S 40.5913 60.2190 47.7085
29
+ S 40.5442 60.3664 47.6405
30
+ S 40.4661 60.5131 47.5795
31
+ S 40.4830 60.6853 47.4589
32
+ S 40.4812 60.8517 47.3004
33
+ S 40.4609 61.0485 47.1496
34
+ S 40.4210 61.1228 47.0628
35
+ S 40.4240 61.1550 47.0900
36
+ S 40.4386 61.2714 47.0940
37
+ S 40.3869 61.4135 47.1492
38
+ S 40.3656 61.4419 47.2214
39
+ S 40.3660 61.4135 47.3062
40
+ S 40.3490 61.4453 47.4198
41
+ S 40.3069 61.5572 47.5095
42
+ S 40.3718 61.6719 47.5208
43
+ S 40.3947 61.7179 47.4851
44
+ S 40.3756 61.7130 47.3960
45
+ S 40.2935 61.7290 47.2840
46
+ S 40.2686 61.8301 47.1805
47
+ S 40.3015 61.9727 47.0578
48
+ S 40.3662 62.0601 47.0399
49
+ S 40.4360 62.1104 47.0663
50
+ S 40.4701 62.2339 47.1219
51
+ S 40.5615 62.3399 47.1564
52
+ S 40.6075 62.4545 47.1822
53
+ S 40.6158 62.5779 47.2814
54
+ S 40.5889 62.6883 47.2595
55
+ S 40.5060 62.8350 47.1897
56
+ S 40.3598 62.8747 47.1811
57
+ S 40.2127 62.7914 47.2811
58
+ S 40.1801 62.7147 47.4893
59
+ S 40.1941 62.6871 47.6474
60
+ S 40.2686 62.6537 47.7130
61
+ S 40.3632 62.6775 47.6469
62
+ S 40.4321 62.7094 47.6179
63
+ S 40.4767 62.7710 47.5790
64
+ S 40.5148 62.8135 47.4936
65
+ S 40.5118 62.9009 47.4213
66
+ S 40.5633 62.9460 47.3840
67
+ S 40.5684 63.0282 47.3339
68
+ S 40.5582 63.1309 47.3430
69
+ S 40.5723 63.1915 47.3911
70
+ S 40.5824 63.2707 47.3780
71
+ S 40.5370 63.3322 47.3320
72
+ S 40.4523 63.4078 47.3147
73
+ S 40.3625 63.4615 47.3062
74
+ S 40.4020 63.5534 47.3602
75
+ S 40.4569 63.6010 47.4272
76
+ S 40.4637 63.6338 47.4389
77
+ S 40.4705 63.6325 47.4877
78
+ S 40.4594 63.6134 47.5424
79
+ S 40.3979 63.5702 47.6230
80
+ S 40.3895 63.5546 47.6465
81
+ S 40.4132 63.4752 47.6198
82
+ S 40.4173 63.4234 47.5796
83
+ S 40.4155 63.4893 47.6083
84
+ S 40.3995 63.5638 47.5819
85
+ S 40.4091 63.5704 47.5452
86
+ S 40.4061 63.6373 47.5580
87
+ S 40.4048 63.7308 47.5652
1t32_ligand_native_448/MCpath28.xyz ADDED
@@ -0,0 +1,57 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 55
2
+ 55
3
+ S 40.2694 59.5039 47.3592
4
+ S 40.2454 59.5671 47.3970
5
+ S 40.2466 59.6287 47.4632
6
+ S 40.2988 59.6350 47.5336
7
+ S 40.3079 59.6352 47.5768
8
+ S 40.2701 59.6716 47.6006
9
+ S 40.2679 59.6708 47.6490
10
+ S 40.2867 59.6352 47.6128
11
+ S 40.3705 59.5587 47.5600
12
+ S 40.4530 59.4794 47.5534
13
+ S 40.4838 59.3850 47.5215
14
+ S 40.5021 59.3239 47.4965
15
+ S 40.4846 59.3121 47.4535
16
+ S 40.4848 59.2645 47.3876
17
+ S 40.4521 59.2684 47.3112
18
+ S 40.3958 59.2711 47.1876
19
+ S 40.3355 59.2776 47.1323
20
+ S 40.3076 59.3014 47.1291
21
+ S 40.2840 59.3766 47.1498
22
+ S 40.3371 59.4249 47.2311
23
+ S 40.3270 59.5218 47.3335
24
+ S 40.3252 59.6046 47.3751
25
+ S 40.3746 59.6223 47.3988
26
+ S 40.5008 59.5863 47.4133
27
+ S 40.6705 59.5225 47.3933
28
+ S 40.6477 59.4235 47.3240
29
+ S 40.5635 59.4226 47.2869
30
+ S 40.4571 59.5305 47.2873
31
+ S 40.4050 59.5997 47.2838
32
+ S 40.4562 59.5744 47.3146
33
+ S 40.5697 59.5106 47.3790
34
+ S 40.7140 59.4925 47.4225
35
+ S 40.8523 59.5389 47.4829
36
+ S 40.8629 59.6401 47.5243
37
+ S 40.7510 59.7292 47.5460
38
+ S 40.6723 59.8722 47.5296
39
+ S 40.6496 60.0833 47.5089
40
+ S 40.6221 60.2812 47.5065
41
+ S 40.6150 60.5196 47.4752
42
+ S 40.6100 60.7611 47.4172
43
+ S 40.6225 60.8373 47.3838
44
+ S 40.5911 60.8640 47.3503
45
+ S 40.4608 60.8614 47.3280
46
+ S 40.3461 60.8482 47.3499
47
+ S 40.2499 60.8673 47.4036
48
+ S 40.2353 60.9008 47.4555
49
+ S 40.2824 60.8949 47.4768
50
+ S 40.3268 60.8856 47.4399
51
+ S 40.3854 60.9001 47.4793
52
+ S 40.4503 60.9534 47.5890
53
+ S 40.4458 61.0511 47.7229
54
+ S 40.3292 61.1824 47.8087
55
+ S 40.1744 61.3045 47.7847
56
+ S 40.0998 61.3876 47.6821
57
+ S 39.9968 61.4495 47.6922
1t32_ligand_native_448/MCpath29.xyz ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 98
2
+ 98
3
+ S 40.3680 59.6029 47.2938
4
+ S 40.3326 59.6493 47.2906
5
+ S 40.2980 59.7005 47.2175
6
+ S 40.3371 59.7820 47.1896
7
+ S 40.3786 59.7572 47.1995
8
+ S 40.4295 59.6423 47.2723
9
+ S 40.4369 59.5331 47.3117
10
+ S 40.3911 59.4339 47.2848
11
+ S 40.3474 59.3784 47.2948
12
+ S 40.3114 59.3235 47.3742
13
+ S 40.3099 59.3819 47.4193
14
+ S 40.3392 59.4615 47.4355
15
+ S 40.3756 59.5217 47.3944
16
+ S 40.4075 59.5883 47.3378
17
+ S 40.5294 59.6231 47.3031
18
+ S 40.6718 59.6431 47.2611
19
+ S 40.7763 59.6660 47.1645
20
+ S 40.8411 59.7113 47.0199
21
+ S 40.9133 59.7036 46.8989
22
+ S 40.9333 59.7150 46.7619
23
+ S 40.8967 59.7192 46.6396
24
+ S 40.8211 59.6915 46.5084
25
+ S 40.6986 59.6044 46.3419
26
+ S 40.6059 59.5604 46.2830
27
+ S 40.5777 59.4850 46.1976
28
+ S 40.5681 59.4569 46.1591
29
+ S 40.4407 59.5224 46.1980
30
+ S 40.3025 59.5270 46.1442
31
+ S 40.1856 59.4840 46.0654
32
+ S 40.1764 59.4482 45.9567
33
+ S 40.2510 59.3945 45.8580
34
+ S 40.2118 59.3461 45.7612
35
+ S 40.2067 59.3206 45.8210
36
+ S 40.2509 59.2747 45.9287
37
+ S 40.2872 59.2543 45.9630
38
+ S 40.2560 59.3142 45.9964
39
+ S 40.2080 59.4282 45.9728
40
+ S 40.2011 59.4629 45.9097
41
+ S 40.2060 59.5213 45.7984
42
+ S 40.1684 59.5529 45.7436
43
+ S 40.1404 59.6476 45.6659
44
+ S 40.1448 59.7540 45.6142
45
+ S 40.1841 59.8245 45.5734
46
+ S 40.1930 59.9962 45.5694
47
+ S 40.2582 60.1483 45.5054
48
+ S 40.2891 60.2509 45.4439
49
+ S 40.2698 60.3600 45.3275
50
+ S 40.2613 60.4867 45.2982
51
+ S 40.2543 60.5931 45.4274
52
+ S 40.2422 60.6204 45.5003
53
+ S 40.2725 60.6574 45.5576
54
+ S 40.2960 60.7295 45.5156
55
+ S 40.3833 60.8239 45.4913
56
+ S 40.4303 60.8193 45.4905
57
+ S 40.4057 60.8280 45.6250
58
+ S 40.3984 60.8530 45.7425
59
+ S 40.4001 60.8466 45.7893
60
+ S 40.4254 60.8636 45.7458
61
+ S 40.3762 60.9016 45.6737
62
+ S 40.3651 60.9430 45.6767
63
+ S 40.4012 61.0165 45.6976
64
+ S 40.4628 61.1090 45.6333
65
+ S 40.5072 61.2304 45.6106
66
+ S 40.5625 61.4053 45.6405
67
+ S 40.5662 61.5824 45.6215
68
+ S 40.5577 61.7268 45.5426
69
+ S 40.6154 61.8397 45.5428
70
+ S 40.6202 61.7982 45.5885
71
+ S 40.5349 61.7584 45.6014
72
+ S 40.3987 61.7432 45.6575
73
+ S 40.2957 61.6737 45.8164
74
+ S 40.2074 61.6904 45.9078
75
+ S 40.1982 61.7085 45.9039
76
+ S 40.2182 61.7736 45.8638
77
+ S 40.2225 61.8875 45.8282
78
+ S 40.2514 62.0025 45.7547
79
+ S 40.2746 62.0510 45.7117
80
+ S 40.3401 62.0461 45.7737
81
+ S 40.3177 62.0748 45.8250
82
+ S 40.2965 62.1211 45.8322
83
+ S 40.2982 62.0676 45.8327
84
+ S 40.3005 61.9590 45.7913
85
+ S 40.3258 61.8721 45.6939
86
+ S 40.4179 61.8607 45.6203
87
+ S 40.4421 61.8977 45.5070
88
+ S 40.4598 61.9397 45.3775
89
+ S 40.5510 61.9739 45.2506
90
+ S 40.6365 62.0792 45.1734
91
+ S 40.7121 62.1979 45.1086
92
+ S 40.8395 62.3370 45.0975
93
+ S 40.9413 62.4475 45.2235
94
+ S 40.9661 62.4930 45.3683
95
+ S 40.9683 62.5369 45.4256
96
+ S 40.9650 62.5305 45.4522
97
+ S 40.9290 62.5229 45.4057
98
+ S 40.8433 62.5662 45.2730
99
+ S 40.6386 62.6561 45.1569
100
+ S 40.5096 62.7779 45.1434
1t32_ligand_native_448/MCpath3.xyz ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
+ 4
2
+ 4
3
+ S 40.2231 59.4606 47.2700
4
+ S 40.1454 59.4947 47.2665
5
+ S 40.1009 59.4849 47.2529
6
+ S 40.0435 59.5081 47.2488
1t32_ligand_native_448/MCpath31.xyz ADDED
@@ -0,0 +1,150 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 148
2
+ 148
3
+ S 40.1940 59.6322 46.9450
4
+ S 40.1611 59.6118 46.9923
5
+ S 40.1932 59.6309 47.0281
6
+ S 40.2259 59.6327 47.0327
7
+ S 40.2076 59.6273 47.0463
8
+ S 40.1720 59.5859 47.0713
9
+ S 40.1722 59.5932 47.1216
10
+ S 40.1767 59.5681 47.1627
11
+ S 40.1655 59.5050 47.1954
12
+ S 40.1297 59.4187 47.2337
13
+ S 40.1237 59.3858 47.3551
14
+ S 40.1287 59.3798 47.4475
15
+ S 40.1267 59.4474 47.5246
16
+ S 40.1450 59.5441 47.5670
17
+ S 40.2024 59.5724 47.6223
18
+ S 40.2681 59.6159 47.6243
19
+ S 40.2932 59.6399 47.6349
20
+ S 40.2701 59.6174 47.6031
21
+ S 40.2870 59.6467 47.5480
22
+ S 40.3789 59.6627 47.5211
23
+ S 40.4522 59.6727 47.5380
24
+ S 40.4979 59.6730 47.5624
25
+ S 40.5018 59.6170 47.5786
26
+ S 40.4474 59.5895 47.5885
27
+ S 40.4151 59.5746 47.6047
28
+ S 40.4354 59.6044 47.6526
29
+ S 40.4301 59.6416 47.6655
30
+ S 40.4134 59.6154 47.6410
31
+ S 40.4565 59.5965 47.6824
32
+ S 40.4475 59.5025 47.7327
33
+ S 40.5006 59.3679 47.7299
34
+ S 40.4827 59.3300 47.6863
35
+ S 40.4775 59.3282 47.6279
36
+ S 40.5854 59.3607 47.5730
37
+ S 40.6824 59.3605 47.5324
38
+ S 40.6674 59.4364 47.4817
39
+ S 40.6851 59.5002 47.4380
40
+ S 40.7739 59.5054 47.4231
41
+ S 40.8213 59.4856 47.4646
42
+ S 40.7329 59.5457 47.5418
43
+ S 40.6252 59.6412 47.5478
44
+ S 40.5436 59.6768 47.5397
45
+ S 40.4582 59.5673 47.5399
46
+ S 40.4375 59.4739 47.5543
47
+ S 40.5073 59.4170 47.6005
48
+ S 40.5399 59.3973 47.5897
49
+ S 40.5181 59.4615 47.6200
50
+ S 40.5689 59.4836 47.6351
51
+ S 40.5711 59.4407 47.5312
52
+ S 40.6473 59.3471 47.4298
53
+ S 40.7562 59.2723 47.3847
54
+ S 40.7816 59.3327 47.3861
55
+ S 40.7642 59.3248 47.4593
56
+ S 40.6952 59.2638 47.5492
57
+ S 40.5900 59.2775 47.6460
58
+ S 40.5903 59.3093 47.6142
59
+ S 40.6605 59.3683 47.6206
60
+ S 40.7245 59.3544 47.5415
61
+ S 40.7205 59.3356 47.4006
62
+ S 40.7285 59.3732 47.3154
63
+ S 40.7037 59.4005 47.3012
64
+ S 40.6978 59.4353 47.3280
65
+ S 40.6806 59.4883 47.3716
66
+ S 40.6473 59.5053 47.3958
67
+ S 40.5093 59.4593 47.3444
68
+ S 40.4081 59.4075 47.3078
69
+ S 40.3214 59.4058 47.2285
70
+ S 40.3348 59.4170 47.1938
71
+ S 40.3572 59.4291 47.2313
72
+ S 40.3878 59.4060 47.2186
73
+ S 40.4662 59.4307 47.1795
74
+ S 40.5889 59.5273 47.1663
75
+ S 40.7060 59.5847 47.2168
76
+ S 40.6996 59.6378 47.3050
77
+ S 40.6721 59.7027 47.3906
78
+ S 40.5912 59.6885 47.4970
79
+ S 40.5638 59.7142 47.6201
80
+ S 40.5923 59.6947 47.6005
81
+ S 40.5712 59.6727 47.5254
82
+ S 40.5055 59.6500 47.4661
83
+ S 40.5202 59.5828 47.4506
84
+ S 40.4430 59.5721 47.5047
85
+ S 40.4111 59.6021 47.6119
86
+ S 40.3633 59.6573 47.6920
87
+ S 40.3879 59.6369 47.7690
88
+ S 40.4960 59.5600 47.8457
89
+ S 40.6053 59.5447 47.9133
90
+ S 40.6703 59.4711 47.9002
91
+ S 40.6684 59.4118 47.8256
92
+ S 40.7732 59.4504 47.8015
93
+ S 40.8375 59.5224 47.8157
94
+ S 40.7809 59.5706 47.8462
95
+ S 40.7553 59.5194 47.8373
96
+ S 40.6950 59.4455 47.7356
97
+ S 40.6689 59.3920 47.6426
98
+ S 40.5758 59.4192 47.5545
99
+ S 40.5179 59.4424 47.4881
100
+ S 40.4435 59.4754 47.3862
101
+ S 40.3962 59.5202 47.2514
102
+ S 40.3868 59.5317 47.1981
103
+ S 40.4451 59.5289 47.2033
104
+ S 40.4881 59.6231 47.2208
105
+ S 40.4142 59.6750 47.2647
106
+ S 40.3392 59.8009 47.3650
107
+ S 40.3104 60.2656 47.4255
108
+ S 40.2607 60.9239 47.3933
109
+ S 40.1748 61.4982 47.2977
110
+ S 40.1728 61.9455 47.2022
111
+ S 40.2807 62.1635 47.1666
112
+ S 40.4000 62.3430 47.1964
113
+ S 40.5404 62.4287 47.2824
114
+ S 40.6321 62.4409 47.4233
115
+ S 40.7545 62.3877 47.4991
116
+ S 40.7882 62.2385 47.5568
117
+ S 40.8581 62.0635 47.5110
118
+ S 40.9408 61.8990 47.4359
119
+ S 40.9796 61.7177 47.4420
120
+ S 40.9042 61.7099 47.4738
121
+ S 40.7095 61.7142 47.4206
122
+ S 40.5697 61.6745 47.3301
123
+ S 40.4967 61.7648 47.2287
124
+ S 40.4502 61.7899 47.1883
125
+ S 40.4652 61.7719 47.1264
126
+ S 40.5428 61.8094 47.1207
127
+ S 40.5571 61.9468 47.1432
128
+ S 40.5858 62.0977 47.1023
129
+ S 40.6546 62.2456 47.0689
130
+ S 40.7105 62.3440 47.1059
131
+ S 40.7134 62.4154 47.1362
132
+ S 40.6715 62.4030 47.1338
133
+ S 40.6666 62.4133 47.1486
134
+ S 40.7345 62.4304 47.1800
135
+ S 40.7766 62.4746 47.1687
136
+ S 40.7469 62.5833 47.2590
137
+ S 40.6760 62.6575 47.3940
138
+ S 40.6800 62.7386 47.5192
139
+ S 40.7825 62.7513 47.5764
140
+ S 40.8956 62.7475 47.5666
141
+ S 40.9950 62.7392 47.5282
142
+ S 40.9867 62.7220 47.4894
143
+ S 40.9698 62.7794 47.4597
144
+ S 40.9659 62.8955 47.4696
145
+ S 40.9482 63.0527 47.5303
146
+ S 40.8997 63.2404 47.5795
147
+ S 40.7986 63.3672 47.6081
148
+ S 40.6660 63.5405 47.6987
149
+ S 40.6243 63.6241 47.8265
150
+ S 40.6279 63.6880 47.9543
1t32_ligand_native_448/MCpath32.xyz ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 99
2
+ 99
3
+ S 40.1169 59.4133 47.1259
4
+ S 40.1291 59.4981 47.1727
5
+ S 40.1259 59.5200 47.2132
6
+ S 40.1427 59.5209 47.2703
7
+ S 40.1880 59.5476 47.2519
8
+ S 40.2042 59.5893 47.2188
9
+ S 40.1802 59.6318 47.2099
10
+ S 40.1414 59.6487 47.2117
11
+ S 40.1118 59.5907 47.2263
12
+ S 40.0859 59.4901 47.2220
13
+ S 40.1077 59.4879 47.2402
14
+ S 40.1259 59.5589 47.3003
15
+ S 40.1270 59.5867 47.3275
16
+ S 40.1303 59.5638 47.2271
17
+ S 40.1838 59.4844 47.1677
18
+ S 40.2445 59.4219 47.1772
19
+ S 40.3044 59.4460 47.2475
20
+ S 40.3335 59.4799 47.3314
21
+ S 40.2975 59.4895 47.4074
22
+ S 40.2789 59.4959 47.4295
23
+ S 40.2598 59.5374 47.4201
24
+ S 40.2701 59.6383 47.4328
25
+ S 40.3104 59.6719 47.4408
26
+ S 40.4127 59.6580 47.4862
27
+ S 40.5183 59.6228 47.5401
28
+ S 40.6260 59.6145 47.5648
29
+ S 40.6831 59.5661 47.6407
30
+ S 40.7409 59.5450 47.6721
31
+ S 40.7551 59.5517 47.7023
32
+ S 40.7584 59.5949 47.7605
33
+ S 40.7808 59.5881 47.7663
34
+ S 40.7613 59.6248 47.7585
35
+ S 40.7192 59.6183 47.6722
36
+ S 40.7271 59.4993 47.6244
37
+ S 40.7158 59.4860 47.6159
38
+ S 40.6458 59.4218 47.6349
39
+ S 40.5397 59.3226 47.6716
40
+ S 40.3984 59.2859 47.7205
41
+ S 40.3101 59.3276 47.7253
42
+ S 40.2642 59.3013 47.7484
43
+ S 40.3065 59.2799 47.7763
44
+ S 40.4350 59.3828 47.7740
45
+ S 40.5737 59.6135 47.7611
46
+ S 40.7350 59.7410 47.7547
47
+ S 40.7776 59.8840 47.7224
48
+ S 40.6821 60.1285 47.6752
49
+ S 40.6945 60.4082 47.6831
50
+ S 40.6765 60.6851 47.6747
51
+ S 40.6644 60.8809 47.6371
52
+ S 40.6503 60.9807 47.5682
53
+ S 40.5394 61.0372 47.5766
54
+ S 40.3957 61.0958 47.6067
55
+ S 40.2805 61.1209 47.5742
56
+ S 40.2180 61.0736 47.5359
57
+ S 40.2168 61.0960 47.5477
58
+ S 40.2822 61.1649 47.5207
59
+ S 40.3285 61.2499 47.4954
60
+ S 40.2896 61.4235 47.4826
61
+ S 40.2330 61.6108 47.4349
62
+ S 40.1353 61.7607 47.3945
63
+ S 40.0793 61.8689 47.3797
64
+ S 40.0979 61.8069 47.3566
65
+ S 40.1638 61.7026 47.3307
66
+ S 40.2496 61.6137 47.3603
67
+ S 40.2917 61.5396 47.3856
68
+ S 40.3248 61.5563 47.4057
69
+ S 40.3305 61.6634 47.4629
70
+ S 40.4797 61.7928 47.4951
71
+ S 40.6714 61.8715 47.5140
72
+ S 40.7555 62.0597 47.4475
73
+ S 40.6997 62.2710 47.3455
74
+ S 40.6393 62.3952 47.3291
75
+ S 40.6858 62.3525 47.2564
76
+ S 40.7140 62.3408 47.1419
77
+ S 40.7225 62.4733 47.0628
78
+ S 40.7209 62.6073 47.0428
79
+ S 40.7561 62.7539 47.0879
80
+ S 40.8053 62.8030 47.1542
81
+ S 40.8409 62.8464 47.2786
82
+ S 40.8299 62.8755 47.3984
83
+ S 40.7591 62.8242 47.4729
84
+ S 40.6618 62.7925 47.5138
85
+ S 40.6187 62.7540 47.5642
86
+ S 40.5909 62.7659 47.6060
87
+ S 40.5082 62.7567 47.6255
88
+ S 40.4762 62.6900 47.6408
89
+ S 40.5069 62.6915 47.6442
90
+ S 40.5508 62.7478 47.6378
91
+ S 40.5478 62.8604 47.5973
92
+ S 40.5053 62.9956 47.5838
93
+ S 40.4812 63.0942 47.5857
94
+ S 40.4280 63.2256 47.5361
95
+ S 40.3852 63.3346 47.5077
96
+ S 40.3868 63.3633 47.4288
97
+ S 40.4107 63.3406 47.3716
98
+ S 40.4211 63.3927 47.4018
99
+ S 40.3742 63.5358 47.4230
100
+ S 40.3789 63.6395 47.4509
101
+ S 40.3644 63.6904 47.4684
1t32_ligand_native_448/MCpath33.xyz ADDED
@@ -0,0 +1,5 @@
 
 
 
 
 
 
1
+ 3
2
+ 3
3
+ S 40.2760 59.4769 47.3491
4
+ S 40.2011 59.4886 47.3663
5
+ S 40.0834 59.5101 47.3745
1t32_ligand_native_448/MCpath34.xyz ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ 5
2
+ 5
3
+ S 40.2338 59.6335 47.2767
4
+ S 40.1421 59.6575 47.3140
5
+ S 40.1392 59.6813 47.3228
6
+ S 40.1193 59.7147 47.3645
7
+ S 40.0702 59.7621 47.4152
1t32_ligand_native_448/MCpath35.xyz ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 89
2
+ 89
3
+ S 40.2874 59.6849 47.4136
4
+ S 40.2627 59.7060 47.3777
5
+ S 40.2574 59.7189 47.3764
6
+ S 40.2297 59.7051 47.3578
7
+ S 40.2081 59.6915 47.3200
8
+ S 40.1747 59.7294 47.2771
9
+ S 40.2179 59.7923 47.2534
10
+ S 40.2652 59.8383 47.2971
11
+ S 40.3013 59.8684 47.3638
12
+ S 40.3780 59.9590 47.4349
13
+ S 40.4161 59.9892 47.4912
14
+ S 40.4088 59.9453 47.5755
15
+ S 40.3976 59.8939 47.6215
16
+ S 40.3840 59.9075 47.6001
17
+ S 40.4117 59.9423 47.5628
18
+ S 40.4469 59.9769 47.5505
19
+ S 40.4786 60.0879 47.5662
20
+ S 40.5798 60.1519 47.6078
21
+ S 40.5720 60.1777 47.6334
22
+ S 40.5859 60.1502 47.6505
23
+ S 40.5924 60.1665 47.6615
24
+ S 40.5449 60.1738 47.6557
25
+ S 40.5027 60.2354 47.6335
26
+ S 40.5262 60.2012 47.6333
27
+ S 40.5991 60.1511 47.6704
28
+ S 40.6826 60.1842 47.6933
29
+ S 40.7398 60.2311 47.6156
30
+ S 40.7112 60.3143 47.5139
31
+ S 40.5772 60.4392 47.4341
32
+ S 40.4737 60.5153 47.3750
33
+ S 40.3255 60.5678 47.3398
34
+ S 40.1933 60.5587 47.3770
35
+ S 40.1420 60.5348 47.3435
36
+ S 40.1952 60.5538 47.3854
37
+ S 40.2847 60.4943 47.4935
38
+ S 40.3734 60.3914 47.5248
39
+ S 40.4991 60.3519 47.5350
40
+ S 40.4966 60.4248 47.5851
41
+ S 40.4472 60.5446 47.5177
42
+ S 40.4428 60.5925 47.5019
43
+ S 40.5130 60.5351 47.5019
44
+ S 40.5563 60.5401 47.4522
45
+ S 40.5635 60.6203 47.4012
46
+ S 40.5911 60.6410 47.3363
47
+ S 40.6401 60.6601 47.2613
48
+ S 40.5923 60.6769 47.2299
49
+ S 40.5054 60.6852 47.2339
50
+ S 40.4778 60.6553 47.2136
51
+ S 40.5075 60.6702 47.1713
52
+ S 40.4589 60.7260 47.2098
53
+ S 40.3835 60.9504 47.2523
54
+ S 40.3703 61.1736 47.2688
55
+ S 40.3673 61.4183 47.3206
56
+ S 40.3958 61.6706 47.3544
57
+ S 40.4155 61.8735 47.3622
58
+ S 40.4188 61.9664 47.3763
59
+ S 40.4551 61.9894 47.3685
60
+ S 40.4631 62.0292 47.3681
61
+ S 40.4518 62.0079 47.3610
62
+ S 40.4380 61.9947 47.3711
63
+ S 40.4203 62.0273 47.4470
64
+ S 40.4863 62.0932 47.5166
65
+ S 40.4219 62.2287 47.6028
66
+ S 40.3698 62.3131 47.7079
67
+ S 40.4330 62.4117 47.7751
68
+ S 40.4992 62.4829 47.7897
69
+ S 40.4816 62.5669 47.8146
70
+ S 40.4604 62.7138 47.8115
71
+ S 40.4936 62.8734 47.7493
72
+ S 40.5672 62.9122 47.6875
73
+ S 40.5931 62.9382 47.6829
74
+ S 40.6557 62.9977 47.7162
75
+ S 40.6933 62.9846 47.6851
76
+ S 40.6399 63.0124 47.6423
77
+ S 40.5961 63.0802 47.6386
78
+ S 40.5918 63.1765 47.6759
79
+ S 40.6219 63.2480 47.7258
80
+ S 40.6629 63.3202 47.8048
81
+ S 40.5895 63.3797 47.9033
82
+ S 40.4897 63.4129 47.9606
83
+ S 40.4197 63.3972 48.0118
84
+ S 40.3854 63.3730 48.1361
85
+ S 40.2682 63.4075 48.2887
86
+ S 40.2117 63.4343 48.4304
87
+ S 40.1489 63.4638 48.5615
88
+ S 40.1402 63.5241 48.7324
89
+ S 40.1190 63.5637 48.9060
90
+ S 40.1066 63.5795 48.9962
91
+ S 40.0716 63.5190 49.0020
1t32_ligand_native_448/MCpath36.xyz ADDED
@@ -0,0 +1,53 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 51
2
+ 51
3
+ S 40.2120 59.7659 47.6529
4
+ S 40.2067 59.8054 47.6763
5
+ S 40.2085 59.8423 47.6698
6
+ S 40.2120 59.8534 47.6251
7
+ S 40.1800 59.8575 47.6067
8
+ S 40.1821 59.8610 47.6251
9
+ S 40.2067 59.8308 47.5995
10
+ S 40.2467 59.7972 47.5291
11
+ S 40.3010 59.8079 47.5242
12
+ S 40.3382 59.8902 47.5208
13
+ S 40.3923 60.0014 47.5577
14
+ S 40.4263 60.0817 47.5510
15
+ S 40.4304 60.2025 47.5019
16
+ S 40.4421 60.3426 47.4255
17
+ S 40.4727 60.3948 47.2857
18
+ S 40.5146 60.4791 47.1563
19
+ S 40.5840 60.5485 47.0981
20
+ S 40.5769 60.4815 47.1081
21
+ S 40.5472 60.4319 47.1794
22
+ S 40.4814 60.3927 47.2838
23
+ S 40.4013 60.3265 47.3538
24
+ S 40.3123 60.3099 47.4026
25
+ S 40.2264 60.2941 47.5074
26
+ S 40.2099 60.2721 47.6876
27
+ S 40.2357 60.2469 47.8782
28
+ S 40.3020 60.2730 48.0309
29
+ S 40.3106 60.2613 48.1425
30
+ S 40.2770 60.2372 48.3219
31
+ S 40.3711 60.2493 48.4685
32
+ S 40.5202 60.3361 48.5512
33
+ S 40.5856 60.4607 48.6028
34
+ S 40.6016 60.5574 48.6556
35
+ S 40.5571 60.6646 48.7820
36
+ S 40.5565 60.7810 48.9506
37
+ S 40.5256 60.8733 49.0108
38
+ S 40.5359 60.8470 49.0376
39
+ S 40.4835 60.8502 49.0282
40
+ S 40.4122 60.8234 48.9637
41
+ S 40.3214 60.8792 48.8655
42
+ S 40.3292 60.9906 48.8287
43
+ S 40.3583 61.0548 48.8350
44
+ S 40.3198 61.0744 48.8175
45
+ S 40.2627 61.0828 48.7465
46
+ S 40.3258 61.1231 48.6660
47
+ S 40.3657 61.1743 48.7257
48
+ S 40.3581 61.2592 48.8009
49
+ S 40.3763 61.3486 48.8448
50
+ S 40.3421 61.4299 48.8829
51
+ S 40.2597 61.5747 48.8969
52
+ S 40.1180 61.7075 48.8792
53
+ S 40.0131 61.7186 48.8607
1t32_ligand_native_448/MCpath37.xyz ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 114
2
+ 114
3
+ S 40.4232 59.6084 47.2672
4
+ S 40.3965 59.6441 47.3299
5
+ S 40.4108 59.6753 47.3713
6
+ S 40.4193 59.5852 47.4006
7
+ S 40.3185 59.5541 47.4269
8
+ S 40.2948 59.6186 47.4273
9
+ S 40.2812 59.6404 47.3953
10
+ S 40.2629 59.6269 47.3556
11
+ S 40.3400 59.6390 47.3236
12
+ S 40.4341 59.6744 47.2985
13
+ S 40.4730 59.7148 47.2943
14
+ S 40.5073 59.7860 47.3231
15
+ S 40.5545 59.8983 47.3523
16
+ S 40.5741 60.0657 47.4314
17
+ S 40.5802 60.1467 47.4801
18
+ S 40.5467 60.1991 47.5444
19
+ S 40.4549 60.2436 47.5704
20
+ S 40.4621 60.2426 47.6092
21
+ S 40.4540 60.2514 47.6726
22
+ S 40.4817 60.2647 47.6645
23
+ S 40.5026 60.2630 47.6156
24
+ S 40.4782 60.3460 47.5825
25
+ S 40.4325 60.4148 47.5569
26
+ S 40.4306 60.4619 47.5988
27
+ S 40.4450 60.4527 47.6043
28
+ S 40.4549 60.4169 47.5756
29
+ S 40.4539 60.3505 47.5428
30
+ S 40.4878 60.2928 47.5367
31
+ S 40.4941 60.2168 47.5464
32
+ S 40.5492 60.1895 47.5519
33
+ S 40.6681 60.2592 47.5035
34
+ S 40.8152 60.3547 47.4560
35
+ S 40.9596 60.4908 47.4239
36
+ S 41.0271 60.5589 47.3466
37
+ S 40.9687 60.6711 47.2696
38
+ S 40.8975 60.7542 47.2358
39
+ S 40.9288 60.8468 47.2702
40
+ S 40.9174 60.9725 47.2851
41
+ S 40.9052 61.0530 47.2731
42
+ S 40.8709 61.1720 47.2195
43
+ S 40.8646 61.2511 47.1650
44
+ S 40.8048 61.3065 47.0940
45
+ S 40.7346 61.4253 46.9968
46
+ S 40.7795 61.5606 46.8054
47
+ S 40.8296 61.6146 46.6081
48
+ S 40.7852 61.6971 46.5356
49
+ S 40.7320 61.7773 46.4741
50
+ S 40.7239 61.7701 46.4408
51
+ S 40.7407 61.7095 46.4767
52
+ S 40.7501 61.6887 46.4779
53
+ S 40.7266 61.6741 46.4310
54
+ S 40.5687 61.7222 46.3652
55
+ S 40.4166 61.7054 46.2824
56
+ S 40.2814 61.6598 46.2044
57
+ S 40.1675 61.6014 46.0743
58
+ S 40.1012 61.5494 45.9382
59
+ S 40.1194 61.4989 45.7753
60
+ S 40.1696 61.4927 45.6484
61
+ S 40.1635 61.5072 45.5150
62
+ S 40.1566 61.4618 45.3401
63
+ S 40.1800 61.3445 45.1868
64
+ S 40.2446 61.2526 45.0517
65
+ S 40.3476 61.2217 45.0184
66
+ S 40.4538 61.1877 45.0161
67
+ S 40.4589 61.0668 45.0595
68
+ S 40.4782 60.9977 45.0217
69
+ S 40.5873 60.9551 45.0524
70
+ S 40.7226 60.9259 45.0860
71
+ S 40.7640 60.9490 45.1621
72
+ S 40.8563 61.0902 45.2213
73
+ S 40.9119 61.1127 45.1698
74
+ S 40.8367 61.1427 45.0889
75
+ S 40.7405 61.1457 44.9575
76
+ S 40.6345 61.1687 44.7820
77
+ S 40.5200 61.1558 44.6457
78
+ S 40.4669 61.1774 44.6300
79
+ S 40.4184 61.2144 44.6742
80
+ S 40.4306 61.2652 44.7115
81
+ S 40.4369 61.3413 44.7272
82
+ S 40.3731 61.4275 44.7440
83
+ S 40.3809 61.4983 44.7043
84
+ S 40.3644 61.5183 44.6925
85
+ S 40.3970 61.4244 44.6838
86
+ S 40.3712 61.2953 44.5882
87
+ S 40.3869 61.2317 44.4902
88
+ S 40.4832 61.3256 44.4811
89
+ S 40.5235 61.3361 44.4480
90
+ S 40.5394 61.3681 44.4228
91
+ S 40.5412 61.4117 44.4859
92
+ S 40.4960 61.4173 44.4960
93
+ S 40.4955 61.4219 44.4079
94
+ S 40.5385 61.3541 44.3719
95
+ S 40.5941 61.2772 44.3742
96
+ S 40.6269 61.2359 44.3662
97
+ S 40.6179 61.2699 44.3398
98
+ S 40.5731 61.3062 44.3488
99
+ S 40.4650 61.3674 44.3521
100
+ S 40.4039 61.2984 44.3667
101
+ S 40.4255 61.3330 44.3905
102
+ S 40.4289 61.3788 44.3600
103
+ S 40.4366 61.4639 44.3416
104
+ S 40.4195 61.5648 44.3353
105
+ S 40.4248 61.6241 44.3840
106
+ S 40.3816 61.6139 44.4414
107
+ S 40.2746 61.6409 44.5218
108
+ S 40.2627 61.6180 44.5476
109
+ S 40.3963 61.5927 44.5599
110
+ S 40.5278 61.6328 44.5766
111
+ S 40.6688 61.7268 44.5909
112
+ S 40.7649 61.9042 44.6742
113
+ S 40.8644 62.1745 44.7931
114
+ S 40.9393 62.3110 44.8635
115
+ S 40.9374 62.4768 44.8962
116
+ S 40.8473 62.6746 44.9060
1t32_ligand_native_448/MCpath38.xyz ADDED
@@ -0,0 +1,14 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 12
2
+ 12
3
+ S 40.2271 59.7629 47.2510
4
+ S 40.1660 59.8346 47.2648
5
+ S 40.1052 59.9208 47.2642
6
+ S 40.0905 59.9586 47.2598
7
+ S 40.1310 59.9873 47.2136
8
+ S 40.1775 60.0361 47.2089
9
+ S 40.1671 60.0849 47.1748
10
+ S 40.1726 60.0834 47.1780
11
+ S 40.2158 60.0615 47.2291
12
+ S 40.1857 60.1027 47.2565
13
+ S 40.1064 60.1722 47.3232
14
+ S 40.0646 60.2197 47.3850
1t32_ligand_native_448/MCpath39.xyz ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 119
2
+ 119
3
+ S 40.3425 59.6269 47.1643
4
+ S 40.3868 59.6038 47.2057
5
+ S 40.4149 59.5464 47.2444
6
+ S 40.4212 59.4278 47.2893
7
+ S 40.3275 59.3889 47.3164
8
+ S 40.2686 59.3615 47.3653
9
+ S 40.2388 59.3785 47.3805
10
+ S 40.2785 59.4092 47.3418
11
+ S 40.3441 59.4270 47.2756
12
+ S 40.3672 59.3900 47.2966
13
+ S 40.3518 59.3195 47.3883
14
+ S 40.4127 59.2669 47.4120
15
+ S 40.4988 59.3137 47.3423
16
+ S 40.4961 59.4352 47.2721
17
+ S 40.4498 59.5058 47.2584
18
+ S 40.4699 59.4606 47.2562
19
+ S 40.5829 59.3901 47.3136
20
+ S 40.6683 59.3909 47.4308
21
+ S 40.6630 59.4418 47.5077
22
+ S 40.6463 59.4249 47.5666
23
+ S 40.5890 59.4279 47.6532
24
+ S 40.5255 59.4656 47.6782
25
+ S 40.4950 59.4488 47.6675
26
+ S 40.4231 59.4208 47.7327
27
+ S 40.3754 59.4263 47.6959
28
+ S 40.3296 59.4158 47.6301
29
+ S 40.3461 59.4459 47.5951
30
+ S 40.4183 59.4417 47.5575
31
+ S 40.4555 59.4574 47.5653
32
+ S 40.4057 59.4976 47.5259
33
+ S 40.3901 59.5449 47.5259
34
+ S 40.4605 59.6024 47.4893
35
+ S 40.5444 59.6363 47.4549
36
+ S 40.6624 59.7196 47.4456
37
+ S 40.7918 59.8076 47.4150
38
+ S 40.8213 60.0881 47.4124
39
+ S 40.7668 60.4301 47.4074
40
+ S 40.7128 60.7633 47.4422
41
+ S 40.6465 60.9488 47.4393
42
+ S 40.6563 60.9937 47.4491
43
+ S 40.6605 61.0574 47.4532
44
+ S 40.6020 61.0713 47.4472
45
+ S 40.5533 61.0098 47.4874
46
+ S 40.4911 61.0462 47.5377
47
+ S 40.3809 61.1352 47.6044
48
+ S 40.3392 61.1834 47.6608
49
+ S 40.2723 61.2357 47.7243
50
+ S 40.2769 61.2207 47.8046
51
+ S 40.3162 61.2787 47.8480
52
+ S 40.3276 61.4096 47.8695
53
+ S 40.3223 61.4628 47.8309
54
+ S 40.3218 61.4245 47.7502
55
+ S 40.3695 61.4338 47.6254
56
+ S 40.4498 61.4985 47.5120
57
+ S 40.5465 61.6059 47.4125
58
+ S 40.5669 61.7319 47.3770
59
+ S 40.5346 61.7788 47.3371
60
+ S 40.4250 61.7795 47.2715
61
+ S 40.3688 61.7025 47.1875
62
+ S 40.3852 61.7330 47.1594
63
+ S 40.3993 61.7189 47.1440
64
+ S 40.4516 61.7608 47.2084
65
+ S 40.5336 61.8478 47.2875
66
+ S 40.5974 61.9811 47.3835
67
+ S 40.6174 62.1575 47.5099
68
+ S 40.6014 62.2818 47.6252
69
+ S 40.6518 62.4316 47.7610
70
+ S 40.6962 62.5893 47.8553
71
+ S 40.7565 62.7187 47.9049
72
+ S 40.8210 62.7875 47.9213
73
+ S 40.9282 62.8288 47.9178
74
+ S 40.9595 62.8702 47.9535
75
+ S 41.0288 62.9256 48.0165
76
+ S 41.1547 62.9925 48.1077
77
+ S 41.2135 63.0720 48.1667
78
+ S 41.2153 63.0938 48.2303
79
+ S 41.2342 63.0598 48.3092
80
+ S 41.1642 62.9525 48.3807
81
+ S 41.1222 62.8400 48.4725
82
+ S 41.1111 62.7820 48.5271
83
+ S 41.1758 62.6679 48.5715
84
+ S 41.3120 62.5407 48.5807
85
+ S 41.4083 62.4234 48.5133
86
+ S 41.5002 62.2960 48.4221
87
+ S 41.5628 62.2024 48.4152
88
+ S 41.6795 62.1193 48.4491
89
+ S 41.7668 62.0308 48.5283
90
+ S 41.7846 62.0428 48.5532
91
+ S 41.7444 62.0684 48.6178
92
+ S 41.7293 62.0476 48.7250
93
+ S 41.6261 62.0341 48.8110
94
+ S 41.5376 62.0074 48.8271
95
+ S 41.4644 61.9775 48.8242
96
+ S 41.4380 61.9412 48.8234
97
+ S 41.4240 61.9268 48.8601
98
+ S 41.3185 61.8478 48.9042
99
+ S 41.1750 61.8317 48.9153
100
+ S 41.1012 61.8695 48.9279
101
+ S 41.1176 61.9427 48.8836
102
+ S 41.2269 62.0130 48.8462
103
+ S 41.3536 62.0756 48.8567
104
+ S 41.4088 62.1829 48.9263
105
+ S 41.4017 62.2882 49.0163
106
+ S 41.3672 62.3715 49.1751
107
+ S 41.3315 62.5231 49.4475
108
+ S 41.3150 62.6801 49.6924
109
+ S 41.2860 62.7716 49.8923
110
+ S 41.3178 62.9315 50.0225
111
+ S 41.2652 63.0916 50.0756
112
+ S 41.1296 63.1602 50.0407
113
+ S 41.0244 63.2188 50.0126
114
+ S 40.9480 63.1958 49.9622
115
+ S 40.8330 63.1177 49.9486
116
+ S 40.6941 63.0594 50.0108
117
+ S 40.5279 62.9130 50.1448
118
+ S 40.3254 62.7877 50.2719
119
+ S 40.1999 62.7144 50.4345
120
+ S 40.1176 62.7697 50.5214
121
+ S 40.0146 62.8610 50.5931
1t32_ligand_native_448/MCpath4.xyz ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
+ 4
2
+ 4
3
+ S 40.2478 59.8364 47.2201
4
+ S 40.1889 59.8408 47.2196
5
+ S 40.0894 59.7975 47.2109
6
+ S 40.0301 59.7985 47.1712
1t32_ligand_native_448/MCpath40.xyz ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
+ 4
2
+ 4
3
+ S 40.3529 59.8406 47.3386
4
+ S 40.2938 59.7991 47.3320
5
+ S 40.1634 59.7616 47.3191
6
+ S 40.0513 59.7939 47.2927
1t32_ligand_native_448/MCpath41.xyz ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 95
2
+ 95
3
+ S 40.2767 59.5926 47.1853
4
+ S 40.2187 59.6332 47.1454
5
+ S 40.1713 59.5836 47.0610
6
+ S 40.1295 59.5748 47.0341
7
+ S 40.1211 59.6388 47.0664
8
+ S 40.1938 59.6902 47.1267
9
+ S 40.2549 59.6808 47.2413
10
+ S 40.2869 59.6193 47.3241
11
+ S 40.2902 59.5652 47.3795
12
+ S 40.2803 59.5262 47.4305
13
+ S 40.2949 59.4743 47.5151
14
+ S 40.2967 59.4388 47.5780
15
+ S 40.2627 59.4627 47.5819
16
+ S 40.2604 59.5386 47.5716
17
+ S 40.2925 59.5922 47.5930
18
+ S 40.3700 59.6286 47.6441
19
+ S 40.4381 59.6768 47.6980
20
+ S 40.4468 59.6576 47.7209
21
+ S 40.4643 59.5835 47.7475
22
+ S 40.4725 59.5327 47.7419
23
+ S 40.4966 59.5314 47.7090
24
+ S 40.5350 59.5687 47.5978
25
+ S 40.5080 59.6301 47.4766
26
+ S 40.5460 59.6911 47.3911
27
+ S 40.5706 59.6964 47.3217
28
+ S 40.6234 59.7252 47.2868
29
+ S 40.7079 59.6741 47.2551
30
+ S 40.7405 59.6264 47.2906
31
+ S 40.7496 59.5664 47.3644
32
+ S 40.7334 59.5054 47.4156
33
+ S 40.7653 59.4936 47.4334
34
+ S 40.8122 59.4543 47.5310
35
+ S 40.8614 59.4444 47.6573
36
+ S 40.8771 59.4148 47.7062
37
+ S 40.8574 59.3330 47.6528
38
+ S 40.7896 59.2906 47.6057
39
+ S 40.7420 59.3600 47.5662
40
+ S 40.7385 59.4705 47.5354
41
+ S 40.7393 59.5562 47.5171
42
+ S 40.7111 59.5145 47.4960
43
+ S 40.6235 59.4840 47.6001
44
+ S 40.5504 59.4104 47.6703
45
+ S 40.5818 59.3353 47.6559
46
+ S 40.5575 59.2810 47.6900
47
+ S 40.5467 59.2468 47.6718
48
+ S 40.5587 59.3199 47.6469
49
+ S 40.5635 59.4732 47.5473
50
+ S 40.5305 59.6630 47.4878
51
+ S 40.4352 59.7757 47.3837
52
+ S 40.3295 60.0114 47.2950
53
+ S 40.2703 60.2934 47.2155
54
+ S 40.2810 60.6367 47.1828
55
+ S 40.2858 60.9379 47.1593
56
+ S 40.2889 61.1919 47.1358
57
+ S 40.3020 61.3969 47.1003
58
+ S 40.3710 61.5157 47.0568
59
+ S 40.4547 61.6157 47.0522
60
+ S 40.5467 61.7168 47.0753
61
+ S 40.6061 61.7401 47.0729
62
+ S 40.6932 61.6955 47.0594
63
+ S 40.7361 61.6366 47.1412
64
+ S 40.6845 61.6925 47.2237
65
+ S 40.6641 61.7188 47.2428
66
+ S 40.6335 61.8308 47.2583
67
+ S 40.6495 61.9501 47.3013
68
+ S 40.6715 62.0927 47.4189
69
+ S 40.7278 62.1758 47.5216
70
+ S 40.7052 62.2294 47.5631
71
+ S 40.6629 62.2994 47.6362
72
+ S 40.6091 62.3786 47.6861
73
+ S 40.5984 62.3895 47.7552
74
+ S 40.5280 62.3962 47.6851
75
+ S 40.4440 62.3762 47.6076
76
+ S 40.3473 62.3912 47.5808
77
+ S 40.2617 62.3899 47.6230
78
+ S 40.2326 62.3342 47.6495
79
+ S 40.2196 62.2918 47.6312
80
+ S 40.2159 62.2734 47.5780
81
+ S 40.1771 62.3142 47.5268
82
+ S 40.1181 62.4041 47.4983
83
+ S 40.1209 62.5439 47.5195
84
+ S 40.1664 62.5987 47.5273
85
+ S 40.2609 62.6426 47.5090
86
+ S 40.3538 62.6219 47.5038
87
+ S 40.4106 62.5796 47.4988
88
+ S 40.4225 62.5757 47.5144
89
+ S 40.4099 62.5886 47.5357
90
+ S 40.3718 62.6271 47.5079
91
+ S 40.3334 62.6686 47.5399
92
+ S 40.3071 62.7656 47.5906
93
+ S 40.3554 62.9428 47.6314
94
+ S 40.4636 63.1436 47.6753
95
+ S 40.6017 63.3406 47.7297
96
+ S 40.6523 63.5028 47.7423
97
+ S 40.7236 63.7331 47.7040
1t32_ligand_native_448/MCpath42.xyz ADDED
@@ -0,0 +1,5 @@
 
 
 
 
 
 
1
+ 3
2
+ 3
3
+ S 40.2220 59.3500 47.0829
4
+ S 40.1466 59.4231 47.1188
5
+ S 40.0686 59.4859 47.1717
1t32_ligand_native_448/MCpath43.xyz ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 98
2
+ 98
3
+ S 40.1845 59.6729 47.2109
4
+ S 40.1821 59.7568 47.1914
5
+ S 40.1296 59.8488 47.1219
6
+ S 40.0950 59.9281 47.0581
7
+ S 40.1115 59.9417 47.0355
8
+ S 40.1161 59.8917 47.0292
9
+ S 40.1760 59.8193 47.0206
10
+ S 40.2195 59.7441 47.0079
11
+ S 40.2755 59.6891 47.0434
12
+ S 40.2893 59.5880 47.0773
13
+ S 40.2677 59.5278 47.1366
14
+ S 40.2613 59.5505 47.2000
15
+ S 40.2172 59.6164 47.2717
16
+ S 40.2223 59.5792 47.3122
17
+ S 40.2600 59.5309 47.3125
18
+ S 40.2932 59.5163 47.3444
19
+ S 40.3281 59.4141 47.3786
20
+ S 40.4235 59.2759 47.4207
21
+ S 40.5083 59.2540 47.4447
22
+ S 40.5647 59.2861 47.5158
23
+ S 40.6637 59.3380 47.5692
24
+ S 40.7231 59.3545 47.6076
25
+ S 40.7072 59.3359 47.5642
26
+ S 40.6611 59.3247 47.5413
27
+ S 40.6288 59.2688 47.4984
28
+ S 40.6926 59.2765 47.4618
29
+ S 40.7049 59.2842 47.4646
30
+ S 40.6820 59.3092 47.4285
31
+ S 40.6877 59.3195 47.3778
32
+ S 40.6502 59.3202 47.4220
33
+ S 40.5463 59.3482 47.4484
34
+ S 40.5182 59.4060 47.4853
35
+ S 40.5247 59.4137 47.5345
36
+ S 40.5777 59.4319 47.6074
37
+ S 40.6019 59.4103 47.6422
38
+ S 40.6078 59.3861 47.6576
39
+ S 40.5684 59.3882 47.6524
40
+ S 40.5196 59.3920 47.6609
41
+ S 40.5128 59.4263 47.7644
42
+ S 40.4748 59.5067 47.8242
43
+ S 40.4403 59.6325 47.8355
44
+ S 40.4650 59.7156 47.7766
45
+ S 40.4385 59.8471 47.6971
46
+ S 40.3565 60.0765 47.7015
47
+ S 40.2975 60.3076 47.7199
48
+ S 40.2624 60.5267 47.7416
49
+ S 40.2860 60.6676 47.8386
50
+ S 40.3656 60.8531 47.8888
51
+ S 40.4325 61.0162 47.8926
52
+ S 40.4890 61.1596 47.8711
53
+ S 40.4915 61.2979 47.7842
54
+ S 40.5283 61.3692 47.8085
55
+ S 40.5719 61.4035 47.8640
56
+ S 40.5652 61.4981 47.8726
57
+ S 40.5768 61.5544 47.8450
58
+ S 40.5906 61.6020 47.8261
59
+ S 40.6101 61.6965 47.8443
60
+ S 40.6411 61.7160 47.8708
61
+ S 40.6342 61.7045 47.8487
62
+ S 40.6536 61.6554 47.8227
63
+ S 40.7023 61.5958 47.8009
64
+ S 40.7463 61.5701 47.7756
65
+ S 40.7925 61.6182 47.7342
66
+ S 40.8760 61.6503 47.6739
67
+ S 40.9137 61.7344 47.6075
68
+ S 40.9408 61.8982 47.5285
69
+ S 40.9188 62.1007 47.4165
70
+ S 40.8660 62.2107 47.3170
71
+ S 40.8513 62.1632 47.1997
72
+ S 40.8273 62.1308 47.1553
73
+ S 40.7756 62.0747 47.1343
74
+ S 40.6382 62.0793 47.1426
75
+ S 40.4505 62.2163 47.1132
76
+ S 40.3704 62.3088 47.0616
77
+ S 40.2949 62.4036 47.0460
78
+ S 40.2679 62.4622 47.0473
79
+ S 40.3054 62.4517 47.0749
80
+ S 40.3581 62.4553 47.1209
81
+ S 40.4408 62.4703 47.1686
82
+ S 40.5554 62.5722 47.2112
83
+ S 40.6885 62.6582 47.2052
84
+ S 40.7495 62.7240 47.2232
85
+ S 40.7698 62.7284 47.2273
86
+ S 40.8237 62.7601 47.3107
87
+ S 40.9540 62.8308 47.4012
88
+ S 41.0569 62.8576 47.5137
89
+ S 40.9944 62.9217 47.6485
90
+ S 40.8719 62.9919 47.7682
91
+ S 40.7305 63.0056 47.8466
92
+ S 40.6503 62.9834 47.8638
93
+ S 40.6031 62.9451 47.9039
94
+ S 40.5370 62.9588 47.9243
95
+ S 40.4961 62.9867 47.9080
96
+ S 40.4245 63.0462 47.8657
97
+ S 40.3345 63.2304 47.8431
98
+ S 40.3240 63.4339 47.7899
99
+ S 40.3224 63.6041 47.7596
100
+ S 40.3497 63.7164 47.7980
1t32_ligand_native_448/MCpath44.xyz ADDED
@@ -0,0 +1,149 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 147
2
+ 147
3
+ S 40.4004 59.8131 47.1312
4
+ S 40.3992 59.8322 47.1605
5
+ S 40.3705 59.8291 47.1659
6
+ S 40.2824 59.8111 47.1386
7
+ S 40.2345 59.8508 47.1251
8
+ S 40.2496 59.9393 47.1384
9
+ S 40.2738 60.0357 47.1129
10
+ S 40.2741 60.0421 47.1126
11
+ S 40.3338 60.0089 47.1108
12
+ S 40.4234 59.9718 47.1350
13
+ S 40.4635 59.9850 47.1458
14
+ S 40.4744 60.0490 47.1909
15
+ S 40.4988 60.0009 47.2351
16
+ S 40.4844 59.9655 47.3021
17
+ S 40.4729 59.9957 47.3756
18
+ S 40.4548 59.9858 47.3982
19
+ S 40.4248 60.0680 47.4419
20
+ S 40.4621 60.2119 47.4631
21
+ S 40.5042 60.2611 47.4985
22
+ S 40.5661 60.2681 47.5913
23
+ S 40.6006 60.2809 47.6435
24
+ S 40.6165 60.3232 47.6481
25
+ S 40.5870 60.3551 47.6463
26
+ S 40.5570 60.3789 47.5812
27
+ S 40.5550 60.4392 47.4722
28
+ S 40.5587 60.5417 47.4457
29
+ S 40.5638 60.5438 47.3991
30
+ S 40.5820 60.4969 47.3490
31
+ S 40.5903 60.4678 47.3201
32
+ S 40.5450 60.5124 47.3104
33
+ S 40.5676 60.5295 47.3358
34
+ S 40.5412 60.4828 47.3943
35
+ S 40.4366 60.4982 47.4501
36
+ S 40.3466 60.5239 47.4177
37
+ S 40.3525 60.5181 47.4102
38
+ S 40.3904 60.4764 47.4192
39
+ S 40.3914 60.4040 47.3627
40
+ S 40.3623 60.4482 47.3237
41
+ S 40.3170 60.4426 47.2855
42
+ S 40.3450 60.4699 47.2742
43
+ S 40.3898 60.5153 47.3121
44
+ S 40.4216 60.4879 47.3945
45
+ S 40.5238 60.4537 47.4990
46
+ S 40.5268 60.4399 47.5769
47
+ S 40.5139 60.4444 47.5871
48
+ S 40.5821 60.4732 47.5830
49
+ S 40.6475 60.5050 47.5384
50
+ S 40.6555 60.4744 47.3977
51
+ S 40.7179 60.4200 47.3030
52
+ S 40.7791 60.4199 47.2873
53
+ S 40.7758 60.4972 47.3020
54
+ S 40.7331 60.5858 47.3624
55
+ S 40.7355 60.5889 47.4127
56
+ S 40.6721 60.5627 47.4438
57
+ S 40.6335 60.5428 47.5277
58
+ S 40.5859 60.6373 47.6225
59
+ S 40.5515 60.7454 47.6644
60
+ S 40.6141 60.9862 47.7207
61
+ S 40.7085 61.3358 47.7681
62
+ S 40.8319 61.7637 47.7760
63
+ S 40.9918 62.0384 47.7202
64
+ S 41.0130 62.2366 47.6440
65
+ S 41.0034 62.3466 47.4988
66
+ S 40.9956 62.4433 47.2874
67
+ S 40.9721 62.4791 47.0546
68
+ S 40.8591 62.4738 46.8686
69
+ S 40.7194 62.5403 46.7114
70
+ S 40.6840 62.5718 46.5622
71
+ S 40.7419 62.4671 46.4119
72
+ S 40.7283 62.3259 46.2787
73
+ S 40.6490 62.2900 46.1552
74
+ S 40.6151 62.3315 46.0092
75
+ S 40.5637 62.3179 45.8728
76
+ S 40.5383 62.2589 45.7862
77
+ S 40.5124 62.0913 45.7777
78
+ S 40.4792 61.9290 45.7477
79
+ S 40.4468 61.7531 45.6435
80
+ S 40.5009 61.6101 45.4693
81
+ S 40.5740 61.3716 45.2774
82
+ S 40.5931 61.1141 45.1054
83
+ S 40.5876 60.8145 44.9743
84
+ S 40.6543 60.5822 44.9316
85
+ S 40.6528 60.3992 45.0143
86
+ S 40.6101 60.2913 45.1123
87
+ S 40.5786 60.1488 45.1463
88
+ S 40.5639 60.0545 45.1190
89
+ S 40.5869 60.0708 45.0402
90
+ S 40.6153 60.1362 44.9498
91
+ S 40.6705 60.0826 44.9305
92
+ S 40.6672 60.0805 45.0127
93
+ S 40.5815 60.0352 45.0212
94
+ S 40.4550 59.9651 44.9785
95
+ S 40.2931 59.9751 44.9038
96
+ S 40.2357 59.9623 44.7806
97
+ S 40.2357 59.9589 44.6298
98
+ S 40.2699 60.0074 44.6095
99
+ S 40.2711 59.9748 44.6201
100
+ S 40.2304 59.9419 44.6796
101
+ S 40.3312 59.8976 44.7650
102
+ S 40.3838 59.8643 44.7684
103
+ S 40.3222 59.8827 44.7331
104
+ S 40.3867 59.8674 44.6558
105
+ S 40.4200 59.8875 44.6649
106
+ S 40.3423 59.8769 44.7459
107
+ S 40.2779 59.8536 44.8055
108
+ S 40.2742 59.8715 44.8008
109
+ S 40.3115 59.8472 44.7784
110
+ S 40.4470 59.9032 44.8179
111
+ S 40.5787 59.9278 44.8804
112
+ S 40.5797 59.9098 44.9406
113
+ S 40.6319 59.9590 45.0185
114
+ S 40.6967 60.0709 44.9944
115
+ S 40.7529 60.0989 44.9691
116
+ S 40.6785 60.2014 44.8945
117
+ S 40.5595 60.4014 44.8149
118
+ S 40.4614 60.5303 44.6689
119
+ S 40.4139 60.6143 44.5300
120
+ S 40.4398 60.5956 44.3532
121
+ S 40.4948 60.5694 44.2398
122
+ S 40.6015 60.6082 44.1916
123
+ S 40.5634 60.6961 44.2242
124
+ S 40.4633 60.7609 44.3437
125
+ S 40.4122 60.7758 44.5221
126
+ S 40.3542 60.7876 44.7439
127
+ S 40.2788 60.9600 44.9265
128
+ S 40.1999 61.2278 45.0051
129
+ S 40.1692 61.4069 45.0023
130
+ S 40.2573 61.4593 44.9613
131
+ S 40.3470 61.6320 44.9177
132
+ S 40.3833 61.8418 44.8631
133
+ S 40.4263 62.0022 44.8301
134
+ S 40.4655 62.0661 44.8037
135
+ S 40.6142 62.0967 44.7813
136
+ S 40.6420 62.0625 44.7176
137
+ S 40.5265 62.0484 44.6880
138
+ S 40.4581 62.0141 44.6522
139
+ S 40.3910 61.9926 44.6741
140
+ S 40.4010 62.0386 44.6544
141
+ S 40.5372 62.2192 44.6047
142
+ S 40.6126 62.2227 44.5971
143
+ S 40.6200 62.2143 44.5879
144
+ S 40.5948 62.3009 44.5994
145
+ S 40.6159 62.3849 44.5527
146
+ S 40.6389 62.4828 44.4590
147
+ S 40.6124 62.5456 44.4823
148
+ S 40.6054 62.6562 44.6113
149
+ S 40.6452 62.8631 44.7639
1t32_ligand_native_448/MCpath46.xyz ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 118
2
+ 118
3
+ S 40.1573 59.6395 47.3553
4
+ S 40.1546 59.6909 47.3703
5
+ S 40.1510 59.7107 47.4179
6
+ S 40.1470 59.6953 47.4341
7
+ S 40.1437 59.6998 47.4526
8
+ S 40.1179 59.6655 47.4082
9
+ S 40.1481 59.5943 47.3895
10
+ S 40.2040 59.5698 47.3329
11
+ S 40.2448 59.6359 47.2936
12
+ S 40.3019 59.7224 47.2089
13
+ S 40.3236 59.6958 47.1172
14
+ S 40.3083 59.6500 47.0747
15
+ S 40.2664 59.5816 47.0624
16
+ S 40.2367 59.5580 47.0727
17
+ S 40.2229 59.6169 47.1130
18
+ S 40.2446 59.6849 47.1393
19
+ S 40.2565 59.6604 47.1389
20
+ S 40.2606 59.6480 47.2097
21
+ S 40.3302 59.7097 47.3070
22
+ S 40.4140 59.6928 47.4511
23
+ S 40.5049 59.6148 47.6247
24
+ S 40.5576 59.5290 47.7757
25
+ S 40.5619 59.4882 47.8399
26
+ S 40.6057 59.3917 47.8604
27
+ S 40.6868 59.2485 47.8409
28
+ S 40.6822 59.1627 47.8185
29
+ S 40.6347 59.1292 47.8119
30
+ S 40.5822 59.0695 47.7633
31
+ S 40.4890 59.0559 47.6918
32
+ S 40.3405 59.0750 47.6118
33
+ S 40.2625 59.1478 47.6376
34
+ S 40.2816 59.2184 47.6613
35
+ S 40.2886 59.3150 47.5681
36
+ S 40.3083 59.3089 47.4468
37
+ S 40.2740 59.3201 47.4082
38
+ S 40.3203 59.2955 47.4460
39
+ S 40.4094 59.2311 47.5387
40
+ S 40.4868 59.3188 47.6372
41
+ S 40.5216 59.3882 47.7465
42
+ S 40.5510 59.4106 47.8073
43
+ S 40.5710 59.4502 47.8199
44
+ S 40.5496 59.5204 47.7675
45
+ S 40.5462 59.5512 47.6833
46
+ S 40.5843 59.5393 47.5850
47
+ S 40.6208 59.5152 47.4721
48
+ S 40.5712 59.4509 47.3777
49
+ S 40.5614 59.4847 47.3495
50
+ S 40.5708 59.5746 47.3741
51
+ S 40.6418 59.6254 47.4887
52
+ S 40.7637 59.6152 47.4965
53
+ S 40.8528 59.5648 47.4612
54
+ S 40.9208 59.5109 47.4398
55
+ S 40.9336 59.4594 47.3344
56
+ S 40.8873 59.4606 47.2678
57
+ S 40.8365 59.4547 47.3021
58
+ S 40.7711 59.4650 47.3307
59
+ S 40.6900 59.5218 47.3449
60
+ S 40.5935 59.5907 47.3004
61
+ S 40.5310 59.6614 47.2918
62
+ S 40.4900 59.6374 47.3019
63
+ S 40.4804 59.6729 47.3759
64
+ S 40.4836 59.7765 47.5044
65
+ S 40.5185 60.0859 47.6149
66
+ S 40.5447 60.4369 47.6276
67
+ S 40.5377 60.8128 47.4827
68
+ S 40.5430 61.1707 47.3318
69
+ S 40.5028 61.4558 47.1851
70
+ S 40.4760 61.6978 46.9987
71
+ S 40.4761 61.8365 46.8735
72
+ S 40.4606 61.8071 46.8198
73
+ S 40.4145 61.7693 46.8183
74
+ S 40.3738 61.7111 46.8201
75
+ S 40.3427 61.6343 46.8419
76
+ S 40.3429 61.5637 46.8019
77
+ S 40.4852 61.5357 46.7755
78
+ S 40.6641 61.5399 46.6569
79
+ S 40.7761 61.5160 46.5387
80
+ S 40.7746 61.5435 46.4861
81
+ S 40.7556 61.5769 46.4818
82
+ S 40.7398 61.5406 46.4714
83
+ S 40.7176 61.6253 46.4293
84
+ S 40.7066 61.7538 46.4529
85
+ S 40.6744 61.9440 46.4778
86
+ S 40.6457 62.0794 46.5146
87
+ S 40.6260 62.1011 46.6477
88
+ S 40.6777 62.0745 46.8338
89
+ S 40.7149 62.0875 46.9701
90
+ S 40.7575 62.1575 47.1474
91
+ S 40.7644 62.1755 47.3015
92
+ S 40.7368 62.1874 47.5226
93
+ S 40.6458 62.1961 47.6592
94
+ S 40.5635 62.2703 47.7711
95
+ S 40.4537 62.4228 47.8416
96
+ S 40.3943 62.4881 47.9049
97
+ S 40.3676 62.5668 48.0392
98
+ S 40.3667 62.6182 48.1571
99
+ S 40.4377 62.6650 48.2807
100
+ S 40.4737 62.7316 48.3739
101
+ S 40.5626 62.8421 48.3893
102
+ S 40.6285 62.9381 48.3303
103
+ S 40.6330 63.0193 48.3080
104
+ S 40.6977 63.0413 48.2884
105
+ S 40.7396 63.0080 48.3125
106
+ S 40.7356 63.0006 48.3879
107
+ S 40.6460 63.0779 48.4557
108
+ S 40.5322 63.2042 48.5286
109
+ S 40.4446 63.2985 48.6030
110
+ S 40.3744 63.2912 48.6780
111
+ S 40.3339 63.2786 48.6853
112
+ S 40.2958 63.2349 48.6930
113
+ S 40.2620 63.2054 48.6612
114
+ S 40.2109 63.2209 48.6098
115
+ S 40.2183 63.2424 48.5746
116
+ S 40.2196 63.2710 48.4986
117
+ S 40.1822 63.2700 48.4880
118
+ S 40.1280 63.2433 48.4568
119
+ S 40.0902 63.2632 48.4916
120
+ S 40.0660 63.3544 48.5578
1t32_ligand_native_448/MCpath47.xyz ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 94
2
+ 94
3
+ S 40.1817 59.3763 47.5869
4
+ S 40.1796 59.3660 47.5448
5
+ S 40.2197 59.3610 47.4984
6
+ S 40.3079 59.3337 47.4565
7
+ S 40.2994 59.3225 47.4774
8
+ S 40.2640 59.3920 47.4990
9
+ S 40.2655 59.4559 47.5392
10
+ S 40.2313 59.4535 47.5537
11
+ S 40.2501 59.4639 47.5882
12
+ S 40.2619 59.4703 47.6429
13
+ S 40.3105 59.4554 47.6818
14
+ S 40.2989 59.4684 47.7022
15
+ S 40.2764 59.4203 47.6867
16
+ S 40.2622 59.3630 47.6898
17
+ S 40.3031 59.3342 47.6999
18
+ S 40.3663 59.3639 47.6821
19
+ S 40.4307 59.3828 47.6081
20
+ S 40.4654 59.4729 47.4583
21
+ S 40.5168 59.5006 47.3527
22
+ S 40.5429 59.5364 47.2754
23
+ S 40.5937 59.6062 47.2640
24
+ S 40.6110 59.5691 47.2169
25
+ S 40.6113 59.5524 47.1913
26
+ S 40.6295 59.5397 47.1263
27
+ S 40.6017 59.5157 47.0719
28
+ S 40.5687 59.4902 47.1012
29
+ S 40.4669 59.5300 47.1817
30
+ S 40.3287 59.6426 47.2454
31
+ S 40.2875 59.7967 47.3203
32
+ S 40.3208 59.8934 47.3890
33
+ S 40.2796 59.9705 47.4474
34
+ S 40.2331 60.1276 47.5008
35
+ S 40.2032 60.2501 47.5446
36
+ S 40.1903 60.3557 47.5583
37
+ S 40.2592 60.4986 47.5182
38
+ S 40.3546 60.6397 47.4958
39
+ S 40.4656 60.8031 47.4624
40
+ S 40.5323 60.9172 47.4089
41
+ S 40.4718 61.0193 47.3671
42
+ S 40.4131 61.0454 47.3510
43
+ S 40.3111 61.0107 47.3784
44
+ S 40.2066 61.0288 47.4300
45
+ S 40.1470 61.1060 47.4911
46
+ S 40.1007 61.2081 47.4977
47
+ S 40.1224 61.3202 47.4799
48
+ S 40.1730 61.3998 47.4565
49
+ S 40.3650 61.5347 47.4392
50
+ S 40.5939 61.6044 47.4696
51
+ S 40.8256 61.6425 47.5231
52
+ S 41.0576 61.6491 47.6019
53
+ S 41.1866 61.6379 47.6954
54
+ S 41.2455 61.5860 47.7515
55
+ S 41.2840 61.5061 47.7727
56
+ S 41.3401 61.4761 47.8017
57
+ S 41.3196 61.5373 47.8215
58
+ S 41.3459 61.5478 47.8045
59
+ S 41.4254 61.5970 47.8059
60
+ S 41.5803 61.6723 47.8359
61
+ S 41.7006 61.7606 47.8380
62
+ S 41.7022 61.7925 47.7935
63
+ S 41.6480 61.8259 47.7218
64
+ S 41.6104 61.8143 47.7112
65
+ S 41.6052 61.8304 47.7150
66
+ S 41.6271 61.9328 47.7377
67
+ S 41.6513 61.9047 47.7262
68
+ S 41.6531 61.8632 47.6895
69
+ S 41.6104 61.8870 47.6774
70
+ S 41.5189 61.9550 47.6038
71
+ S 41.4734 62.0144 47.5408
72
+ S 41.4352 62.0717 47.5439
73
+ S 41.4526 62.0782 47.5133
74
+ S 41.5369 62.1623 47.4017
75
+ S 41.6129 62.2912 47.1936
76
+ S 41.6456 62.4438 47.0599
77
+ S 41.7138 62.5772 46.9775
78
+ S 41.7428 62.6939 46.9202
79
+ S 41.7050 62.7503 46.8309
80
+ S 41.6539 62.7476 46.7932
81
+ S 41.6191 62.7524 46.8280
82
+ S 41.5812 62.7560 46.8168
83
+ S 41.4717 62.7204 46.7927
84
+ S 41.3845 62.5818 46.7122
85
+ S 41.2730 62.4929 46.6068
86
+ S 41.1978 62.4594 46.4932
87
+ S 41.1302 62.5113 46.3808
88
+ S 41.0439 62.5389 46.2926
89
+ S 40.9745 62.5088 46.1810
90
+ S 40.7922 62.4319 46.1094
91
+ S 40.5663 62.3942 46.0120
92
+ S 40.3369 62.3633 45.9065
93
+ S 40.3058 62.3353 45.7953
94
+ S 40.2653 62.3196 45.7371
95
+ S 40.1467 62.2698 45.6600
96
+ S 40.0511 62.2478 45.5671
1t32_ligand_native_448/MCpath48.xyz ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 68
2
+ 68
3
+ S 40.5308 59.5874 47.1327
4
+ S 40.5550 59.5466 47.1662
5
+ S 40.5565 59.4946 47.2228
6
+ S 40.5375 59.4378 47.1851
7
+ S 40.5196 59.3827 47.1546
8
+ S 40.5113 59.3604 47.1169
9
+ S 40.5418 59.3781 47.1873
10
+ S 40.5938 59.4301 47.2873
11
+ S 40.6003 59.4502 47.3592
12
+ S 40.5585 59.4168 47.3480
13
+ S 40.4830 59.4069 47.3410
14
+ S 40.4406 59.3969 47.3311
15
+ S 40.3661 59.4417 47.3723
16
+ S 40.3505 59.4941 47.4209
17
+ S 40.4054 59.5181 47.4750
18
+ S 40.4808 59.5306 47.4668
19
+ S 40.4852 59.4782 47.4198
20
+ S 40.4511 59.3664 47.3878
21
+ S 40.4060 59.2869 47.4390
22
+ S 40.3751 59.3417 47.5012
23
+ S 40.3083 59.4312 47.5636
24
+ S 40.3040 59.5251 47.6133
25
+ S 40.3634 59.5648 47.6095
26
+ S 40.4035 59.6206 47.5463
27
+ S 40.3459 59.6865 47.4494
28
+ S 40.2516 59.7864 47.3353
29
+ S 40.1611 59.9054 47.2744
30
+ S 40.1283 59.9701 47.2560
31
+ S 40.1469 60.0578 47.2252
32
+ S 40.1241 60.1878 47.2150
33
+ S 40.0851 60.3446 47.2199
34
+ S 40.1047 60.4716 47.2472
35
+ S 40.1431 60.5975 47.2415
36
+ S 40.2034 60.7430 47.2664
37
+ S 40.2358 60.8300 47.2409
38
+ S 40.2745 60.8075 47.2512
39
+ S 40.3184 60.7653 47.2464
40
+ S 40.3139 60.7163 47.3316
41
+ S 40.3233 60.6896 47.4406
42
+ S 40.3494 60.7828 47.5394
43
+ S 40.4341 60.8959 47.5923
44
+ S 40.4964 61.0180 47.6652
45
+ S 40.5455 61.0233 47.7405
46
+ S 40.5910 61.0291 47.7869
47
+ S 40.6356 61.0834 47.7920
48
+ S 40.6345 61.1461 47.7663
49
+ S 40.5594 61.2151 47.6692
50
+ S 40.5404 61.2342 47.5636
51
+ S 40.4977 61.2890 47.4856
52
+ S 40.4362 61.3543 47.4268
53
+ S 40.4095 61.4642 47.3705
54
+ S 40.4443 61.6192 47.3153
55
+ S 40.4836 61.7048 47.2939
56
+ S 40.5266 61.6793 47.3222
57
+ S 40.5990 61.7537 47.4389
58
+ S 40.6356 61.8528 47.5046
59
+ S 40.6632 61.9193 47.5234
60
+ S 40.6400 61.9588 47.4964
61
+ S 40.5965 61.9647 47.4744
62
+ S 40.5401 61.9959 47.4118
63
+ S 40.5211 62.0506 47.3518
64
+ S 40.5234 62.1157 47.3360
65
+ S 40.3925 62.1470 47.2777
66
+ S 40.2809 62.1721 47.2233
67
+ S 40.1958 62.2089 47.1067
68
+ S 40.1347 62.3042 47.0731
69
+ S 40.0944 62.4684 47.0847
70
+ S 40.0738 62.5603 47.1628
1t32_ligand_native_448/MCpath49.xyz ADDED
@@ -0,0 +1,76 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 74
2
+ 74
3
+ S 40.3353 59.5373 47.2206
4
+ S 40.2586 59.5868 47.2200
5
+ S 40.1969 59.6694 47.2471
6
+ S 40.1526 59.7616 47.2938
7
+ S 40.1678 59.7619 47.3218
8
+ S 40.2045 59.6721 47.3053
9
+ S 40.2780 59.5986 47.2902
10
+ S 40.3784 59.5764 47.2589
11
+ S 40.4726 59.5760 47.2441
12
+ S 40.4967 59.6588 47.1943
13
+ S 40.5355 59.7402 47.1616
14
+ S 40.5421 59.8371 47.1474
15
+ S 40.5282 59.9587 47.1977
16
+ S 40.5441 60.0523 47.3032
17
+ S 40.5485 60.0580 47.3886
18
+ S 40.4968 60.1178 47.4345
19
+ S 40.4948 60.1043 47.5041
20
+ S 40.4604 60.0531 47.6142
21
+ S 40.3961 60.0008 47.5998
22
+ S 40.3805 59.9501 47.5240
23
+ S 40.4274 59.9437 47.4150
24
+ S 40.4845 59.9599 47.3367
25
+ S 40.5144 60.0319 47.3556
26
+ S 40.5549 60.0928 47.3534
27
+ S 40.5891 60.1731 47.3925
28
+ S 40.6173 60.2159 47.3569
29
+ S 40.6392 60.2540 47.3035
30
+ S 40.6887 60.3533 47.2739
31
+ S 40.6630 60.4497 47.2823
32
+ S 40.5921 60.5250 47.2395
33
+ S 40.5496 60.6357 47.2019
34
+ S 40.4256 60.8318 47.2919
35
+ S 40.2884 60.9878 47.3931
36
+ S 40.2120 61.0821 47.4974
37
+ S 40.1467 61.1633 47.6007
38
+ S 40.1400 61.2626 47.6730
39
+ S 40.2131 61.3903 47.7215
40
+ S 40.2711 61.5079 47.8145
41
+ S 40.3240 61.6590 47.8152
42
+ S 40.3171 61.7544 47.8220
43
+ S 40.3188 61.7135 47.9157
44
+ S 40.3304 61.6301 47.9511
45
+ S 40.3184 61.5931 47.9653
46
+ S 40.3036 61.5902 47.8852
47
+ S 40.3179 61.6712 47.8117
48
+ S 40.2822 61.6928 47.7462
49
+ S 40.3082 61.6803 47.7236
50
+ S 40.3956 61.7182 47.7516
51
+ S 40.4084 61.7888 47.8143
52
+ S 40.4097 61.9061 47.8892
53
+ S 40.4317 62.0151 47.9132
54
+ S 40.4702 62.1432 47.8832
55
+ S 40.4826 62.2787 47.8355
56
+ S 40.4671 62.3573 47.7962
57
+ S 40.5094 62.4455 47.8263
58
+ S 40.5484 62.6191 47.8010
59
+ S 40.5496 62.7184 47.7300
60
+ S 40.5362 62.7460 47.6567
61
+ S 40.4807 62.7514 47.6389
62
+ S 40.4492 62.8084 47.6717
63
+ S 40.4939 62.8926 47.7543
64
+ S 40.5867 62.9469 47.8479
65
+ S 40.5818 63.0121 47.8368
66
+ S 40.5501 63.0787 47.7438
67
+ S 40.5605 63.0671 47.5958
68
+ S 40.5196 63.0263 47.4035
69
+ S 40.4772 62.9263 47.2926
70
+ S 40.4008 62.9075 47.2250
71
+ S 40.3889 62.9963 47.1724
72
+ S 40.4736 63.1133 47.1267
73
+ S 40.5047 63.1941 47.1589
74
+ S 40.5220 63.3073 47.1851
75
+ S 40.5653 63.4305 47.2379
76
+ S 40.5946 63.6395 47.2352
1t32_ligand_native_448/MCpath5.xyz ADDED
@@ -0,0 +1,43 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 41
2
+ 41
3
+ S 40.0999 59.5214 47.0730
4
+ S 40.1317 59.4876 47.0406
5
+ S 40.1648 59.4661 46.9826
6
+ S 40.1729 59.4792 46.8667
7
+ S 40.1809 59.4678 46.7580
8
+ S 40.1476 59.4842 46.6477
9
+ S 40.1051 59.4878 46.5633
10
+ S 40.0933 59.5346 46.5221
11
+ S 40.0873 59.5854 46.4961
12
+ S 40.0460 59.6046 46.4558
13
+ S 39.9934 59.5796 46.4676
14
+ S 39.9692 59.5726 46.5403
15
+ S 39.9452 59.5616 46.5731
16
+ S 39.9574 59.6315 46.5568
17
+ S 39.9748 59.6454 46.5463
18
+ S 39.8976 59.6336 46.5920
19
+ S 39.8905 59.6434 46.6778
20
+ S 39.7795 59.6365 46.7073
21
+ S 39.6355 59.6848 46.7019
22
+ S 39.5286 59.7478 46.7355
23
+ S 39.4483 59.8778 46.7359
24
+ S 39.4877 60.0336 46.7662
25
+ S 39.5150 60.1832 46.7373
26
+ S 39.4809 60.3377 46.7551
27
+ S 39.4307 60.4767 46.7887
28
+ S 39.3505 60.5997 46.8010
29
+ S 39.3030 60.7101 46.8107
30
+ S 39.3284 60.7292 46.8137
31
+ S 39.3727 60.7089 46.8284
32
+ S 39.3868 60.6966 46.8138
33
+ S 39.3489 60.7042 46.7352
34
+ S 39.3185 60.7328 46.6908
35
+ S 39.3189 60.7682 46.6830
36
+ S 39.3322 60.7645 46.7160
37
+ S 39.3373 60.7969 46.7285
38
+ S 39.3549 60.8368 46.7004
39
+ S 39.3727 60.9057 46.7299
40
+ S 39.4518 61.0255 46.7796
41
+ S 39.5374 61.1059 46.8310
42
+ S 39.5978 61.1100 46.9059
43
+ S 39.6207 61.1122 47.0102
1t32_ligand_native_448/MCpath50.xyz ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
+ 4
2
+ 4
3
+ S 40.1613 59.6697 47.3910
4
+ S 40.1603 59.7090 47.3721
5
+ S 40.1065 59.7211 47.3483
6
+ S 40.0735 59.7056 47.2879
1t32_ligand_native_448/MCpath6.xyz ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 71
2
+ 71
3
+ S 40.4803 59.4252 47.0549
4
+ S 40.4485 59.5164 47.1002
5
+ S 40.4589 59.6143 47.1076
6
+ S 40.4215 59.6844 47.1407
7
+ S 40.3759 59.6947 47.1672
8
+ S 40.2853 59.6541 47.2177
9
+ S 40.2841 59.5724 47.2367
10
+ S 40.3652 59.4950 47.1624
11
+ S 40.4288 59.4276 47.1135
12
+ S 40.4485 59.3730 47.1201
13
+ S 40.3963 59.4063 47.1226
14
+ S 40.3797 59.4914 47.1408
15
+ S 40.3285 59.5460 47.1446
16
+ S 40.2497 59.6057 47.1462
17
+ S 40.1946 59.6434 47.1378
18
+ S 40.1775 59.5864 47.1294
19
+ S 40.1947 59.4766 47.1468
20
+ S 40.2125 59.4273 47.1652
21
+ S 40.2668 59.4453 47.1386
22
+ S 40.3132 59.4683 47.1458
23
+ S 40.3719 59.4869 47.2150
24
+ S 40.4358 59.4908 47.3018
25
+ S 40.5086 59.5006 47.3587
26
+ S 40.5443 59.4776 47.4433
27
+ S 40.5405 59.4854 47.4997
28
+ S 40.5392 59.4855 47.4659
29
+ S 40.5878 59.4540 47.4418
30
+ S 40.6217 59.3977 47.5087
31
+ S 40.6077 59.3499 47.5758
32
+ S 40.6274 59.3526 47.5822
33
+ S 40.6274 59.3848 47.5731
34
+ S 40.6536 59.4299 47.5539
35
+ S 40.7219 59.4762 47.5082
36
+ S 40.8061 59.5558 47.4418
37
+ S 40.7724 59.5995 47.3869
38
+ S 40.7133 59.6790 47.3741
39
+ S 40.5713 59.8050 47.4308
40
+ S 40.5318 60.0147 47.4692
41
+ S 40.4772 60.2340 47.5380
42
+ S 40.4440 60.4671 47.5774
43
+ S 40.4468 60.6675 47.5449
44
+ S 40.4048 60.8286 47.5739
45
+ S 40.3996 60.9460 47.5466
46
+ S 40.3973 61.0810 47.5029
47
+ S 40.3788 61.1922 47.5458
48
+ S 40.3484 61.3079 47.6171
49
+ S 40.3887 61.3590 47.7352
50
+ S 40.4972 61.4074 47.8546
51
+ S 40.5814 61.5087 47.9021
52
+ S 40.6229 61.5967 47.8677
53
+ S 40.6622 61.6429 47.7833
54
+ S 40.7271 61.6999 47.7242
55
+ S 40.8063 61.7663 47.6958
56
+ S 40.8921 61.8457 47.6875
57
+ S 40.9104 61.8754 47.6783
58
+ S 40.9591 61.8751 47.6294
59
+ S 40.9522 61.8506 47.6465
60
+ S 40.9323 61.8578 47.6970
61
+ S 40.8920 61.8820 47.6964
62
+ S 40.8215 61.9323 47.6633
63
+ S 40.7572 61.9906 47.5961
64
+ S 40.7356 62.1113 47.5607
65
+ S 40.7269 62.2535 47.5056
66
+ S 40.7249 62.3166 47.4035
67
+ S 40.6978 62.3302 47.2776
68
+ S 40.6529 62.4042 47.1396
69
+ S 40.5638 62.4865 47.0329
70
+ S 40.4430 62.5177 46.9581
71
+ S 40.2993 62.5601 46.8042
72
+ S 40.1616 62.5733 46.7203
73
+ S 40.0412 62.6492 46.6612
1t32_ligand_native_448/MCpath7.xyz ADDED
@@ -0,0 +1,38 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 36
2
+ 36
3
+ S 40.5031 59.5732 47.2608
4
+ S 40.4566 59.5800 47.2904
5
+ S 40.4302 59.5849 47.3121
6
+ S 40.4040 59.5436 47.3851
7
+ S 40.3943 59.5364 47.4337
8
+ S 40.4555 59.5519 47.4295
9
+ S 40.5574 59.5652 47.3676
10
+ S 40.6359 59.5449 47.3283
11
+ S 40.6803 59.5388 47.3533
12
+ S 40.7253 59.4860 47.3487
13
+ S 40.7516 59.4284 47.3647
14
+ S 40.7830 59.4154 47.3816
15
+ S 40.8307 59.4378 47.3528
16
+ S 40.9019 59.4493 47.3522
17
+ S 40.8509 59.4599 47.3783
18
+ S 40.7780 59.4730 47.4070
19
+ S 40.6924 59.4721 47.4987
20
+ S 40.5639 59.4013 47.6317
21
+ S 40.4731 59.3004 47.6940
22
+ S 40.4712 59.2785 47.7129
23
+ S 40.4718 59.2570 47.6884
24
+ S 40.4486 59.2566 47.6472
25
+ S 40.4686 59.2607 47.5614
26
+ S 40.5369 59.2521 47.6182
27
+ S 40.4720 59.3121 47.7504
28
+ S 40.3802 59.4166 47.9087
29
+ S 40.3521 59.4636 48.0277
30
+ S 40.3408 59.5117 48.1170
31
+ S 40.3395 59.5250 48.2800
32
+ S 40.3288 59.4514 48.4653
33
+ S 40.3520 59.4837 48.5972
34
+ S 40.3533 59.5122 48.7327
35
+ S 40.2999 59.5833 48.9256
36
+ S 40.1855 59.6577 49.0657
37
+ S 40.0993 59.6706 49.0489
38
+ S 40.0661 59.7103 48.9889
1t32_ligand_native_448/MCpath8.xyz ADDED
@@ -0,0 +1,13 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 11
2
+ 11
3
+ S 40.1226 59.6900 47.1307
4
+ S 40.0940 59.6933 47.1866
5
+ S 40.1385 59.7488 47.2344
6
+ S 40.1853 59.7960 47.2683
7
+ S 40.2330 59.8602 47.2844
8
+ S 40.2991 59.8862 47.3421
9
+ S 40.2950 59.8635 47.4222
10
+ S 40.2964 59.8426 47.3856
11
+ S 40.2709 59.9312 47.3643
12
+ S 40.1558 60.0464 47.3819
13
+ S 40.0557 60.0932 47.4010
1t32_ligand_native_448/MCpath9.xyz ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
+ 4
2
+ 4
3
+ S 40.1017 59.4175 47.1690
4
+ S 40.0981 59.4779 47.2245
5
+ S 40.0880 59.5288 47.2627
6
+ S 40.0267 59.6345 47.2692
1t32_ligand_native_448/Pro_lig1.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:2712225af2f468da2d842c8c8c5d29c69b5e8cb1f7265a566b87b182c5c8fe4c
3
+ size 206304
1t32_ligand_native_448/Pro_lig11.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:02261f2aaa66676be1594f8f87d439871b9aba36df2019da9c4b60cb00766a1e
3
+ size 206304
1t32_ligand_native_448/Pro_lig12.h5md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:a3469bdb6aa2c1e1f9cc49ed2586aa81e57c5a2622065aa177f52a1b83f8fd3b
3
+ size 3737696