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EDM-DOCK-training-minimized

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train 3

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  1. 4lxm/ligand.mol2 +162 -0
  2. 4lxm/protein.pdb +0 -0
  3. 4mpc/ligand.mol2 +80 -0
  4. 4mpc/protein.pdb +0 -0
  5. 4mpe/ligand.mol2 +82 -0
  6. 4mpe/protein.pdb +0 -0
  7. 4mpn/ligand.mol2 +84 -0
  8. 4mpn/protein.pdb +0 -0
  9. 4mq1/ligand.mol2 +139 -0
  10. 4mq1/protein.pdb +0 -0
  11. 4mq2/ligand.mol2 +98 -0
  12. 4mq2/protein.pdb +0 -0
  13. 4mq6/ligand.mol2 +108 -0
  14. 4mq6/protein.pdb +0 -0
  15. 4mqu/ligand.mol2 +128 -0
  16. 4mqu/protein.pdb +0 -0
  17. 4mr3/ligand.mol2 +102 -0
  18. 4mr3/protein.pdb +0 -0
  19. 4mr4/ligand.mol2 +116 -0
  20. 4mr4/protein.pdb +0 -0
  21. 4mr5/ligand.mol2 +102 -0
  22. 4mr5/protein.pdb +0 -0
  23. 4mr6/ligand.mol2 +116 -0
  24. 4mr6/protein.pdb +0 -0
  25. 4mra/ligand.mol2 +82 -0
  26. 4mra/protein.pdb +0 -0
  27. 4mrd/ligand.mol2 +207 -0
  28. 4mrd/protein.pdb +0 -0
  29. 4mre/ligand.mol2 +54 -0
  30. 4mre/protein.pdb +0 -0
  31. 4mrf/ligand.mol2 +61 -0
  32. 4mrf/protein.pdb +0 -0
  33. 4mrg/ligand.mol2 +65 -0
  34. 4mrg/protein.pdb +0 -0
  35. 4mrh/ligand.mol2 +54 -0
  36. 4mrh/protein.pdb +0 -0
  37. 4mro/ligand.mol2 +118 -0
  38. 4mro/protein.pdb +0 -0
  39. 4mrw/ligand.mol2 +53 -0
  40. 4mrw/protein.pdb +0 -0
  41. 4mrz/ligand.mol2 +52 -0
  42. 4mrz/protein.pdb +0 -0
  43. 4ms0/ligand.mol2 +44 -0
  44. 4ms0/protein.pdb +0 -0
  45. 4msa/ligand.mol2 +51 -0
  46. 4msa/protein.pdb +0 -0
  47. 4msc/ligand.mol2 +91 -0
  48. 4msc/protein.pdb +0 -0
  49. 4mse/ligand.mol2 +91 -0
  50. 4mse/protein.pdb +0 -0
4lxm/ligand.mol2 ADDED
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4lxm/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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23
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
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42
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43
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44
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45
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46
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47
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48
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49
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52
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53
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54
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61
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82
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83
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84
+
4mpn/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mq1/ligand.mol2 ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:15 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mq1_ligand
7
+ 60 63 1 0 0
8
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9
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10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
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16
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21
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26
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33
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35
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36
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39
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41
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42
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43
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44
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45
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47
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49
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54
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55
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56
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57
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58
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61
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62
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64
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71
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73
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74
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75
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+
4mq1/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mq2/ligand.mol2 ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:14 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mq2_ligand
7
+ 40 42 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
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+ 9 C21 36.7800 22.1620 -33.2770 C.ar 1 2C4 -0.0557
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33
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35
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41
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54
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4mq2/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mq6/ligand.mol2 ADDED
@@ -0,0 +1,108 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:17 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mq6_ligand
7
+ 45 47 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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15
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17
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18
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20
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95
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96
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97
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98
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100
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102
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103
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104
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105
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106
+ @<TRIPOS>SUBSTRUCTURE
107
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108
+
4mq6/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mqu/ligand.mol2 ADDED
@@ -0,0 +1,128 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:19 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mqu_ligand
7
+ 55 57 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C13 44.6490 -20.8770 -15.5030 C.ar 1 MG9 -0.0275
14
+ 2 C12 45.3420 -19.6930 -15.7450 C.ar 1 MG9 -0.0145
15
+ 3 C11 45.0860 -18.5850 -14.9480 C.ar 1 MG9 0.1086
16
+ 4 N4 45.7390 -17.4710 -15.1680 N.pl3 1 MG9 -0.3221
17
+ 5 N3 44.1820 -18.6340 -13.9390 N.ar 1 MG9 -0.2837
18
+ 6 C10 43.5040 -19.7580 -13.6840 C.ar 1 MG9 0.0225
19
+ 7 C9 43.7170 -20.9150 -14.4610 C.ar 1 MG9 0.1218
20
+ 8 S1 42.7890 -22.3300 -14.1680 S.o2 1 MG9 0.0708
21
+ 9 O1 43.5320 -23.5390 -14.6350 O.2 1 MG9 -0.1507
22
+ 10 O2 42.4450 -22.3780 -12.7280 O.2 1 MG9 -0.1507
23
+ 11 N2 41.3910 -22.2030 -14.9480 N.am 1 MG9 -0.2292
24
+ 12 C3 40.8130 -20.8560 -14.7460 C.3 1 MG9 0.0651
25
+ 13 C2 39.3850 -20.7470 -15.3830 C.3 1 MG9 0.1243
26
+ 14 C6 38.5120 -21.7560 -14.7390 C.1 1 MG9 -0.0714
27
+ 15 C7 37.8150 -22.5870 -14.2360 C.1 1 MG9 -0.1031
28
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29
+ 17 C4 41.6320 -22.4280 -16.3730 C.3 1 MG9 0.0511
30
+ 18 C1 40.3230 -22.3530 -17.1520 C.3 1 MG9 0.0538
31
+ 19 N1 39.4220 -21.2450 -16.7910 N.pl3 1 MG9 -0.2702
32
+ 20 C5 38.4060 -20.9920 -17.6790 C.ar 1 MG9 0.0805
33
+ 21 C14 37.2650 -20.3540 -17.2750 C.ar 1 MG9 -0.0089
34
+ 22 C15 36.2370 -20.1120 -18.1830 C.ar 1 MG9 -0.0463
35
+ 23 C18 38.4780 -21.4020 -19.0030 C.ar 1 MG9 -0.0089
36
+ 24 C17 37.4630 -21.1300 -19.9090 C.ar 1 MG9 -0.0463
37
+ 25 C16 36.3070 -20.4970 -19.5010 C.ar 1 MG9 -0.0246
38
+ 26 C19 35.1280 -20.2280 -20.4460 C.3 1 MG9 0.2275
39
+ 27 C20 34.7430 -21.5250 -21.1680 C.3 1 MG9 0.3926
40
+ 28 F6 33.6850 -21.3160 -21.9530 F 1 MG9 -0.1784
41
+ 29 F4 34.4290 -22.4880 -20.2790 F 1 MG9 -0.1784
42
+ 30 F5 35.7850 -21.9150 -21.8960 F 1 MG9 -0.1784
43
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44
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45
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46
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47
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48
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49
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50
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51
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52
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53
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54
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55
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56
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57
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58
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59
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60
+ 48 H 42.3224 -21.6590 -16.7497 H 1 MG9 0.0499
61
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62
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63
+ 51 H 37.1607 -20.0356 -16.2441 H 1 MG9 0.0631
64
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65
+ 53 H 39.3512 -21.9498 -19.3385 H 1 MG9 0.0631
66
+ 54 H 37.5794 -21.4177 -20.9476 H 1 MG9 0.0815
67
+ 55 H 33.8533 -20.6266 -19.0453 H 1 MG9 0.1926
68
+ @<TRIPOS>BOND
69
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70
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71
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72
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73
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74
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75
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76
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77
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78
+ 10 8 10 2
79
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80
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81
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82
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83
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84
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85
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86
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87
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88
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89
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90
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91
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92
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93
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94
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95
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96
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97
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98
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126
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127
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128
+
4mqu/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mr3/ligand.mol2 ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:12 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mr3_ligand
7
+ 42 44 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1 22.4690 31.5070 20.6270 O.3 1 1K0 -0.3230
14
+ 2 C1 23.2390 31.2210 19.4790 C.3 1 1K0 0.0600
15
+ 3 C2 22.4540 32.7550 21.1970 C.ar 1 1K0 0.0796
16
+ 4 C3 21.5710 33.0200 22.2560 C.ar 1 1K0 -0.0062
17
+ 5 C4 21.4970 34.2350 22.8460 C.ar 1 1K0 0.0986
18
+ 6 N1 23.0880 37.6200 22.4370 N.am 1 1K0 -0.2048
19
+ 7 C5 19.8640 33.4040 24.4470 C.3 1 1K0 0.0607
20
+ 8 O2 20.6610 34.4930 23.9260 O.3 1 1K0 -0.3202
21
+ 9 C6 22.2900 35.3110 22.4130 C.ar 1 1K0 0.0799
22
+ 10 O3 27.1960 41.5700 19.7830 O.3 1 1K0 -0.3344
23
+ 11 N2 23.9620 36.0700 20.8360 N.2 1 1K0 -0.3082
24
+ 12 C7 22.2460 36.6240 22.9880 C.2 1 1K0 0.2215
25
+ 13 C8 23.8980 37.3060 21.3890 C.2 1 1K0 0.1489
26
+ 14 O5 21.4940 36.9730 23.9220 O.2 1 1K0 -0.3966
27
+ 15 C9 24.7590 38.3670 20.8420 C.ar 1 1K0 0.0219
28
+ 16 C18 26.0220 38.1430 20.2540 C.ar 1 1K0 -0.0529
29
+ 17 C16 26.8270 39.2150 19.8920 C.ar 1 1K0 -0.0136
30
+ 18 C17 28.1800 38.8780 19.3520 C.3 1 1K0 -0.0328
31
+ 19 C13 26.3720 40.5500 20.0640 C.ar 1 1K0 0.0999
32
+ 20 C11 25.1080 40.7880 20.5860 C.ar 1 1K0 -0.0136
33
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34
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35
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36
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37
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38
+ 26 H2 24.3016 31.4065 19.6946 H 1 1K0 0.0579
39
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40
+ 28 H4 20.9270 32.2243 22.6127 H 1 1K0 0.0420
41
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42
+ 30 H6 19.2602 33.7637 25.2931 H 1 1K0 0.0581
43
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44
+ 32 H8 19.1990 33.0255 23.6567 H 1 1K0 0.0581
45
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46
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47
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48
+ 36 H12 28.9532 39.3070 20.0062 H 1 1K0 0.0367
49
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50
+ 38 H14 23.6204 42.2065 21.1640 H 1 1K0 0.0367
51
+ 39 H15 24.6218 42.6937 19.7546 H 1 1K0 0.0367
52
+ 40 H16 25.3157 42.7466 21.4107 H 1 1K0 0.0367
53
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54
+ 42 H18 23.9680 33.5989 19.9160 H 1 1K0 0.0390
55
+ @<TRIPOS>BOND
56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
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74
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75
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76
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77
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78
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79
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80
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83
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95
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96
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97
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99
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100
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101
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102
+
4mr3/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mr4/ligand.mol2 ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:12 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mr4_ligand
7
+ 49 51 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
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15
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16
+ 4 C3 29.8320 16.9060 0.6910 C.ar 1 1K0 -0.0062
17
+ 5 C4 31.1580 17.0890 0.3100 C.ar 1 1K0 0.0986
18
+ 6 N1 33.5430 15.7430 -2.2280 N.am 1 1K0 -0.2048
19
+ 7 C5 31.3240 19.0110 1.8890 C.3 1 1K0 0.0607
20
+ 8 O2 31.9440 18.0110 0.9710 O.3 1 1K0 -0.3202
21
+ 9 C6 31.7270 16.3490 -0.7280 C.ar 1 1K0 0.0799
22
+ 10 O3 35.0830 11.3140 -6.5850 O.3 1 1K0 -0.3170
23
+ 11 N2 31.4230 14.6230 -2.4990 N.2 1 1K0 -0.3082
24
+ 12 C7 33.1270 16.5650 -1.1180 C.2 1 1K0 0.2215
25
+ 13 C8 32.6930 14.8440 -2.8610 C.2 1 1K0 0.1489
26
+ 14 O4 36.6090 8.9220 -7.3050 O.3 1 1K0 -0.3924
27
+ 15 O5 33.9610 17.3340 -0.6190 O.2 1 1K0 -0.3966
28
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29
+ 17 C18 34.6570 13.9550 -4.1220 C.ar 1 1K0 -0.0529
30
+ 18 C16 35.2530 13.0860 -5.0440 C.ar 1 1K0 -0.0134
31
+ 19 C17 36.7620 13.0610 -5.1530 C.3 1 1K0 -0.0328
32
+ 20 C13 34.4550 12.2610 -5.7850 C.ar 1 1K0 0.1035
33
+ 21 C14 35.1730 10.0580 -5.8760 C.3 1 1K0 0.0925
34
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35
+ 23 C11 33.0440 12.2600 -5.6830 C.ar 1 1K0 -0.0134
36
+ 24 C12 32.2090 11.2790 -6.4740 C.3 1 1K0 -0.0328
37
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38
+ 26 C19 30.9500 15.3960 -1.4110 C.ar 1 1K0 0.0024
39
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40
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41
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42
+ 30 H3 26.9578 15.2709 -1.5017 H 1 1K0 0.0579
43
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44
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45
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46
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47
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48
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49
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50
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51
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52
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53
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54
+ 42 H15 34.9495 10.1970 -4.8080 H 1 1K0 0.0636
55
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56
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57
+ 45 H18 31.1438 11.4431 -6.2538 H 1 1K0 0.0367
58
+ 46 H19 32.4871 10.2520 -6.1947 H 1 1K0 0.0367
59
+ 47 H20 32.3884 11.4280 -7.5490 H 1 1K0 0.0367
60
+ 48 H21 31.3580 13.2107 -4.6830 H 1 1K0 0.0544
61
+ 49 H22 28.9926 14.4466 -1.5495 H 1 1K0 0.0390
62
+ @<TRIPOS>BOND
63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
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74
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75
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76
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77
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78
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80
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81
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82
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83
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84
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85
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86
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88
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89
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92
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115
+ 1 1K0 1
116
+
4mr4/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mr5/ligand.mol2 ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:12 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mr5_ligand
7
+ 42 44 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1 45.4380 -2.5670 23.6400 O.3 1 1K0 -0.3233
14
+ 2 C1 46.6550 -2.6470 24.3800 C.3 1 1K0 0.0601
15
+ 3 C2 44.5800 -3.6360 23.5850 C.ar 1 1K0 0.0794
16
+ 4 C3 43.4290 -3.5670 22.7700 C.ar 1 1K0 -0.0087
17
+ 5 C4 42.5890 -4.6620 22.6940 C.ar 1 1K0 0.0964
18
+ 6 N1 42.2620 -8.0980 24.1540 N.2 1 1K0 -0.2677
19
+ 7 C5 41.0200 -3.2670 21.3990 C.3 1 1K0 0.0607
20
+ 8 O2 41.4180 -4.5550 21.9460 O.3 1 1K0 -0.3207
21
+ 9 C6 42.8410 -5.8080 23.3630 C.ar 1 1K0 0.0790
22
+ 10 O3 44.5610 -12.7230 27.9070 O.3 1 1K0 -0.3335
23
+ 11 N2 44.1720 -6.9620 25.0050 N.pl3 1 1K0 -0.2402
24
+ 12 C7 41.9800 -6.9660 23.2970 C.2 1 1K0 0.1489
25
+ 13 C8 43.3310 -8.0530 24.9630 C.2 1 1K0 0.1461
26
+ 14 O5 40.9500 -7.0450 22.5100 O.2 1 1K0 -0.4112
27
+ 15 C9 43.6740 -9.2490 25.8090 C.ar 1 1K0 0.0251
28
+ 16 C18 44.9680 -9.3960 26.3570 C.ar 1 1K0 -0.0509
29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
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42
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43
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44
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45
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46
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47
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48
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49
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50
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51
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52
+ 40 H16 42.4551 -13.4160 26.1997 H 1 1K0 0.0368
53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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69
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72
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74
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100
+ @<TRIPOS>SUBSTRUCTURE
101
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102
+
4mr5/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mr6/ligand.mol2 ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:12 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mr6_ligand
7
+ 49 51 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1 -7.5970 45.7380 38.6640 O.3 1 1K0 -0.3230
14
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15
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16
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17
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18
+ 6 N1 -8.1000 42.6380 44.1230 N.am 1 1K0 -0.2048
19
+ 7 C5 -5.4150 41.2530 39.3210 C.3 1 1K0 0.0607
20
+ 8 O2 -5.9360 41.7010 40.6110 O.3 1 1K0 -0.3202
21
+ 9 C6 -7.3830 43.1060 41.8930 C.ar 1 1K0 0.0799
22
+ 10 O3 -11.6250 45.0390 48.9500 O.3 1 1K0 -0.3170
23
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24
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25
+ 13 C8 -8.8960 43.7270 44.0950 C.2 1 1K0 0.1489
26
+ 14 O4 -12.8400 44.6750 51.3310 O.3 1 1K0 -0.3924
27
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28
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33
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35
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37
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39
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41
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61
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62
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63
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64
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66
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+
4mr6/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mra/ligand.mol2 ADDED
@@ -0,0 +1,82 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:18 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mra_ligand
7
+ 32 34 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
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15
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16
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17
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18
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19
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20
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21
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22
+ 10 C14 5.3890 26.6070 34.8410 C.ar 1 QUE -0.0055
23
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24
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25
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+ 14 C18 3.6210 26.3240 36.4900 C.ar 1 QUE 0.1158
27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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44
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45
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46
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47
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81
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82
+
4mra/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mrd/ligand.mol2 ADDED
@@ -0,0 +1,207 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:18 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mrd_ligand
7
+ 94 97 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
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15
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16
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17
+ 5 C5 11.4370 -13.0980 6.2880 C.3 1 BDP 0.1420
18
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19
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20
+ 8 O3 10.9360 -9.5120 5.2520 O.3 1 BDP -0.3863
21
+ 9 O4 11.3330 -12.1290 4.0640 O.3 1 BDP -0.3848
22
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23
+ 11 O6A 13.6370 -13.8810 6.6980 O.co2 1 BDP -0.5662
24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
+ 24 O5 9.9880 -13.6500 13.0760 O.3 1 NAG -0.3408
37
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38
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39
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40
+ 28 C2 6.6660 -14.5940 16.5750 C.3 1 BDP 0.1344
41
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42
+ 30 C4 7.0930 -14.0250 14.1050 C.3 1 BDP 0.1279
43
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44
+ 32 C6 5.1160 -14.4150 12.5910 C.2 1 BDP 0.0664
45
+ 33 O2 6.9860 -14.0710 17.8680 O.3 1 BDP -0.3841
46
+ 34 O3 8.8900 -14.1190 15.7650 O.3 1 BDP -0.3863
47
+ 35 O4 7.7130 -12.9830 13.3210 O.3 1 BDP -0.3387
48
+ 36 O5 4.8650 -14.7860 14.9090 O.3 1 BDP -0.3285
49
+ 37 O6A 5.4710 -15.5370 12.1600 O.co2 1 BDP -0.5662
50
+ 38 O1 4.5290 -15.6200 17.0010 O.3 1 NAG -0.3403
51
+ 39 O6B 4.3940 -13.6280 11.9360 O.co2 1 BDP -0.5662
52
+ 40 C1 1.6570 -16.0710 19.3140 C.3 1 NAG 0.0737
53
+ 41 C2 3.0490 -16.3010 18.7350 C.3 1 NAG 0.0939
54
+ 42 C3 3.2000 -15.4250 17.4890 C.3 1 NAG 0.1150
55
+ 43 C4 2.1660 -15.8770 16.4490 C.3 1 NAG 0.1118
56
+ 44 C5 0.7550 -16.0650 17.0190 C.3 1 NAG 0.1100
57
+ 45 C6 0.0030 -17.0350 16.1170 C.3 1 NAG 0.0729
58
+ 46 C7 5.0810 -16.4900 20.1950 C.2 1 NAG 0.1733
59
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60
+ 48 N2 4.0080 -15.8250 19.7390 N.am 1 NAG -0.2793
61
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62
+ 50 O5 0.6880 -16.5490 18.3790 O.3 1 NAG -0.3693
63
+ 51 O6 -1.3680 -17.0210 16.5090 O.3 1 NAG -0.3924
64
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65
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66
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67
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68
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69
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70
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71
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72
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73
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74
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75
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76
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77
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78
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79
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80
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81
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82
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83
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84
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85
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86
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87
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89
+ 77 H 7.4502 -15.0064 13.7597 H 1 BDP 0.0669
90
+ 78 H 5.2487 -12.9249 14.1056 H 1 BDP 0.0794
91
+ 79 H 7.9135 -14.1899 18.0358 H 1 BDP 0.2101
92
+ 80 H 9.4181 -13.5487 15.2186 H 1 BDP 0.2100
93
+ 81 H 1.5023 -14.9964 19.4907 H 1 BDP 0.0584
94
+ 82 H 1.5560 -16.6170 20.2636 H 1 BDP 0.0584
95
+ 83 H 3.2123 -17.3620 18.4953 H 1 BDP 0.0605
96
+ 84 H 3.0398 -14.3657 17.7386 H 1 BDP 0.0648
97
+ 85 H 2.5016 -16.8469 16.0531 H 1 BDP 0.0647
98
+ 86 H 0.2522 -15.0871 16.9911 H 1 BDP 0.0646
99
+ 87 H 0.4147 -18.0486 16.2318 H 1 BDP 0.0584
100
+ 88 H 0.0954 -16.7184 15.0676 H 1 BDP 0.0584
101
+ 89 H 6.7190 -16.3477 21.5526 H 1 BDP 0.0467
102
+ 90 H 5.2136 -15.5315 22.0950 H 1 BDP 0.0467
103
+ 91 H 6.2201 -14.7933 20.8033 H 1 BDP 0.0467
104
+ 92 H 3.8459 -14.9152 20.1211 H 1 BDP 0.1856
105
+ 93 H 2.9595 -14.8149 14.9947 H 1 BDP 0.2100
106
+ 94 H -1.7153 -16.1422 16.4110 H 1 BDP 0.2095
107
+ @<TRIPOS>BOND
108
+ 1 1 2 1
109
+ 2 1 10 1
110
+ 3 12 1 1
111
+ 4 2 3 1
112
+ 5 2 7 1
113
+ 6 3 4 1
114
+ 7 3 8 1
115
+ 8 5 4 1
116
+ 9 4 9 1
117
+ 10 5 6 1
118
+ 11 10 5 1
119
+ 12 6 11 ar
120
+ 13 6 13 ar
121
+ 14 16 12 1
122
+ 15 14 15 1
123
+ 16 14 24 1
124
+ 17 35 14 1
125
+ 18 15 16 1
126
+ 19 15 22 1
127
+ 20 16 17 1
128
+ 21 18 17 1
129
+ 22 17 23 1
130
+ 23 18 19 1
131
+ 24 24 18 1
132
+ 25 19 25 1
133
+ 26 20 21 1
134
+ 27 22 20 am
135
+ 28 20 26 2
136
+ 29 27 28 1
137
+ 30 27 36 1
138
+ 31 38 27 1
139
+ 32 28 29 1
140
+ 33 28 33 1
141
+ 34 29 30 1
142
+ 35 29 34 1
143
+ 36 31 30 1
144
+ 37 30 35 1
145
+ 38 31 32 1
146
+ 39 36 31 1
147
+ 40 32 37 ar
148
+ 41 32 39 ar
149
+ 42 42 38 1
150
+ 43 41 40 1
151
+ 44 40 50 1
152
+ 45 41 42 1
153
+ 46 48 41 1
154
+ 47 42 43 1
155
+ 48 43 44 1
156
+ 49 43 49 1
157
+ 50 44 45 1
158
+ 51 50 44 1
159
+ 52 45 51 1
160
+ 53 46 47 1
161
+ 54 46 48 am
162
+ 55 46 52 2
163
+ 56 1 53 1
164
+ 57 2 54 1
165
+ 58 3 55 1
166
+ 59 4 56 1
167
+ 60 5 57 1
168
+ 61 7 58 1
169
+ 62 8 59 1
170
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171
+ 64 14 61 1
172
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173
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174
+ 67 17 64 1
175
+ 68 18 65 1
176
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177
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178
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179
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180
+ 73 21 70 1
181
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182
+ 75 23 72 1
183
+ 76 25 73 1
184
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185
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186
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187
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188
+ 81 31 78 1
189
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190
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191
+ 84 40 81 1
192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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202
+ 95 48 92 1
203
+ 96 49 93 1
204
+ 97 51 94 1
205
+ @<TRIPOS>SUBSTRUCTURE
206
+ 1 BDP 1
207
+
4mrd/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mre/ligand.mol2 ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:18 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mre_ligand
7
+ 19 19 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CAA 12.4070 -5.0500 0.6870 C.3 1 2C9 -0.0381
14
+ 2 CAG 11.7010 -4.4870 -0.3910 C.ar 1 2C9 -0.0392
15
+ 3 CAE 12.3080 -3.5770 -1.2700 C.ar 1 2C9 -0.0851
16
+ 4 CAD 11.5980 -3.0100 -2.3350 C.ar 1 2C9 -0.0933
17
+ 5 CAF 10.2430 -3.3430 -2.5600 C.ar 1 2C9 -0.0624
18
+ 6 CAH 9.6450 -4.2510 -1.6690 C.ar 1 2C9 0.0477
19
+ 7 NAB 8.3510 -4.6140 -1.7990 N.pl3 1 2C9 -0.3434
20
+ 8 CAI 10.3610 -4.8130 -0.6150 C.ar 1 2C9 0.0557
21
+ 9 NAC 9.7410 -5.6790 0.2350 N.pl3 1 2C9 -0.3454
22
+ 10 H 13.4387 -4.6684 0.6889 H 1 2C9 0.0359
23
+ 11 H 12.4213 -6.1451 0.5841 H 1 2C9 0.0359
24
+ 12 H 11.9134 -4.7768 1.6313 H 1 2C9 0.0359
25
+ 13 H 13.3474 -3.3077 -1.1214 H 1 2C9 0.0414
26
+ 14 H 12.0934 -2.3071 -2.9950 H 1 2C9 0.0456
27
+ 15 H 9.6872 -2.9153 -3.3866 H 1 2C9 0.0422
28
+ 16 H 7.7812 -4.2245 -2.5635 H 1 2C9 0.1677
29
+ 17 H 7.9337 -5.2804 -1.1337 H 1 2C9 0.1677
30
+ 18 H 10.2654 -6.0978 1.0164 H 1 2C9 0.1656
31
+ 19 H 8.7480 -5.9147 0.0961 H 1 2C9 0.1656
32
+ @<TRIPOS>BOND
33
+ 1 1 2 1
34
+ 2 2 3 ar
35
+ 3 2 8 ar
36
+ 4 3 4 ar
37
+ 5 4 5 ar
38
+ 6 5 6 ar
39
+ 7 6 7 1
40
+ 8 6 8 ar
41
+ 9 8 9 1
42
+ 10 1 10 1
43
+ 11 1 11 1
44
+ 12 1 12 1
45
+ 13 3 13 1
46
+ 14 4 14 1
47
+ 15 5 15 1
48
+ 16 7 16 1
49
+ 17 7 17 1
50
+ 18 9 18 1
51
+ 19 9 19 1
52
+ @<TRIPOS>SUBSTRUCTURE
53
+ 1 2C9 1
54
+
4mre/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mrf/ligand.mol2 ADDED
@@ -0,0 +1,61 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:18 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mrf_ligand
7
+ 22 23 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CAE 9.9300 -6.4600 0.8730 C.3 1 2CK -0.0238
14
+ 2 CAF 9.1740 -5.6590 -0.2140 C.3 1 2CK 0.0189
15
+ 3 CAI 10.0040 -4.7680 -0.9380 C.ar 1 2CK -0.0309
16
+ 4 CAC 9.4230 -4.0700 -1.9850 C.ar 1 2CK -0.0665
17
+ 5 CAA 10.1550 -3.1700 -2.7610 C.ar 1 2CK -0.0755
18
+ 6 CAB 11.5080 -2.9530 -2.4790 C.ar 1 2CK -0.0753
19
+ 7 CAD 12.1180 -3.6630 -1.4320 C.ar 1 2CK -0.0618
20
+ 8 CAJ 11.3680 -4.5660 -0.6490 C.ar 1 2CK 0.0035
21
+ 9 CAG 11.9980 -5.2760 0.4040 C.3 1 2CK -0.0020
22
+ 10 NAH 11.0540 -5.7150 1.4520 N.4 1 2CK 0.2394
23
+ 11 H 10.3174 -7.3853 0.4217 H 1 2CK 0.0836
24
+ 12 H 9.2241 -6.7123 1.6780 H 1 2CK 0.0836
25
+ 13 H 8.3784 -5.0760 0.2730 H 1 2CK 0.0463
26
+ 14 H 8.7256 -6.3709 -0.9226 H 1 2CK 0.0463
27
+ 15 H 8.3736 -4.2270 -2.2068 H 1 2CK 0.0537
28
+ 16 H 9.6775 -2.6417 -3.5783 H 1 2CK 0.0541
29
+ 17 H 12.0809 -2.2426 -3.0639 H 1 2CK 0.0541
30
+ 18 H 13.1717 -3.5164 -1.2241 H 1 2CK 0.0539
31
+ 19 H 12.7532 -4.6222 0.8646 H 1 2CK 0.0964
32
+ 20 H 12.4905 -6.1644 -0.0181 H 1 2CK 0.0964
33
+ 21 H 11.5405 -6.3086 2.1054 H 1 2CK 0.2028
34
+ 22 H 10.6981 -4.9048 1.9346 H 1 2CK 0.2028
35
+ @<TRIPOS>BOND
36
+ 1 1 2 1
37
+ 2 1 10 1
38
+ 3 2 3 1
39
+ 4 3 4 ar
40
+ 5 3 8 ar
41
+ 6 4 5 ar
42
+ 7 5 6 ar
43
+ 8 6 7 ar
44
+ 9 7 8 ar
45
+ 10 8 9 1
46
+ 11 9 10 1
47
+ 12 1 11 1
48
+ 13 1 12 1
49
+ 14 2 13 1
50
+ 15 2 14 1
51
+ 16 4 15 1
52
+ 17 5 16 1
53
+ 18 6 17 1
54
+ 19 7 18 1
55
+ 20 9 19 1
56
+ 21 9 20 1
57
+ 22 10 21 1
58
+ 23 10 22 1
59
+ @<TRIPOS>SUBSTRUCTURE
60
+ 1 2CK 1
61
+
4mrf/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mrg/ligand.mol2 ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:17 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mrg_ligand
7
+ 24 25 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CAG 12.3240 -4.9690 0.7350 C.3 1 24W -0.0052
14
+ 2 NAH 11.4020 -5.5960 1.7340 N.4 1 24W 0.2390
15
+ 3 CAE 10.3820 -6.3890 1.0260 C.3 1 24W -0.0258
16
+ 4 CAF 9.5190 -5.4860 0.1490 C.3 1 24W 0.0151
17
+ 5 CAK 10.3150 -4.6470 -0.7080 C.ar 1 24W -0.0137
18
+ 6 CAJ 11.6710 -4.3780 -0.4030 C.ar 1 24W -0.0080
19
+ 7 CAD 12.3800 -3.5280 -1.2740 C.ar 1 24W -0.0749
20
+ 8 CAB 11.7760 -2.9490 -2.4010 C.ar 1 24W -0.0867
21
+ 9 CAC 10.4120 -3.1900 -2.6860 C.ar 1 24W -0.0578
22
+ 10 CAI 9.7170 -4.0430 -1.8330 C.ar 1 24W 0.0312
23
+ 11 NAA 8.3870 -4.3150 -2.0830 N.pl3 1 24W -0.3415
24
+ 12 H 13.0114 -5.7460 0.3693 H 1 24W 0.0961
25
+ 13 H 12.8983 -4.1824 1.2463 H 1 24W 0.0961
26
+ 14 H 10.9516 -4.8748 2.2753 H 1 24W 0.2028
27
+ 15 H 11.9293 -6.1971 2.3478 H 1 24W 0.2028
28
+ 16 H 9.7424 -6.8971 1.7627 H 1 24W 0.0833
29
+ 17 H 10.8803 -7.1388 0.3940 H 1 24W 0.0833
30
+ 18 H 8.9009 -4.8471 0.7969 H 1 24W 0.0435
31
+ 19 H 8.8673 -6.1148 -0.4754 H 1 24W 0.0435
32
+ 20 H 13.4227 -3.3147 -1.0679 H 1 24W 0.0432
33
+ 21 H 12.3590 -2.3129 -3.0572 H 1 24W 0.0510
34
+ 22 H 9.9255 -2.7276 -3.5372 H 1 24W 0.0440
35
+ 23 H 7.8638 -4.9447 -1.4580 H 1 24W 0.1695
36
+ 24 H 7.9178 -3.8882 -2.8945 H 1 24W 0.1695
37
+ @<TRIPOS>BOND
38
+ 1 1 2 1
39
+ 2 1 6 1
40
+ 3 2 3 1
41
+ 4 3 4 1
42
+ 5 4 5 1
43
+ 6 5 6 ar
44
+ 7 5 10 ar
45
+ 8 6 7 ar
46
+ 9 7 8 ar
47
+ 10 8 9 ar
48
+ 11 9 10 ar
49
+ 12 10 11 1
50
+ 13 1 12 1
51
+ 14 1 13 1
52
+ 15 2 14 1
53
+ 16 2 15 1
54
+ 17 3 16 1
55
+ 18 3 17 1
56
+ 19 4 18 1
57
+ 20 4 19 1
58
+ 21 7 20 1
59
+ 22 8 21 1
60
+ 23 9 22 1
61
+ 24 11 23 1
62
+ 25 11 24 1
63
+ @<TRIPOS>SUBSTRUCTURE
64
+ 1 24W 1
65
+
4mrg/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mrh/ligand.mol2 ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:17 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mrh_ligand
7
+ 19 19 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 NAB 2.5940 4.5330 -11.1050 N.pl3 1 2CQ -0.3426
14
+ 2 CAH 1.8070 4.1300 -10.1030 C.ar 1 2CQ 0.0486
15
+ 3 CAE 1.3590 4.9950 -9.0800 C.ar 1 2CQ -0.0534
16
+ 4 CAG 0.5530 4.5210 -8.0170 C.ar 1 2CQ -0.0567
17
+ 5 CAA 0.0670 5.3960 -6.9750 C.3 1 2CQ -0.0395
18
+ 6 CAJ 0.2380 3.1510 -8.0030 C.ar 1 2CQ 0.0153
19
+ 7 CL -0.7030 2.4790 -6.7070 Cl 1 2CQ -0.0926
20
+ 8 CAF 0.6950 2.2840 -9.0050 C.ar 1 2CQ -0.0484
21
+ 9 CAI 1.4800 2.7590 -10.0570 C.ar 1 2CQ 0.0482
22
+ 10 NAC 1.9260 1.9390 -11.0410 N.pl3 1 2CQ -0.3453
23
+ 11 H 2.8616 5.5246 -11.1828 H 1 2CQ 0.1682
24
+ 12 H 2.9330 3.8520 -11.7995 H 1 2CQ 0.1682
25
+ 13 H 1.6378 6.0421 -9.1095 H 1 2CQ 0.0417
26
+ 14 H 0.4189 6.4210 -7.1632 H 1 2CQ 0.0367
27
+ 15 H 0.4450 5.0517 -6.0011 H 1 2CQ 0.0367
28
+ 16 H -1.0329 5.3816 -6.9674 H 1 2CQ 0.0367
29
+ 17 H 0.4358 1.2323 -8.9625 H 1 2CQ 0.0462
30
+ 18 H 2.5038 2.3180 -11.8048 H 1 2CQ 0.1660
31
+ 19 H 1.6869 0.9373 -11.0244 H 1 2CQ 0.1660
32
+ @<TRIPOS>BOND
33
+ 1 1 2 1
34
+ 2 2 3 ar
35
+ 3 2 9 ar
36
+ 4 3 4 ar
37
+ 5 4 5 1
38
+ 6 4 6 ar
39
+ 7 6 7 1
40
+ 8 6 8 ar
41
+ 9 8 9 ar
42
+ 10 9 10 1
43
+ 11 1 11 1
44
+ 12 1 12 1
45
+ 13 3 13 1
46
+ 14 5 14 1
47
+ 15 5 15 1
48
+ 16 5 16 1
49
+ 17 8 17 1
50
+ 18 10 18 1
51
+ 19 10 19 1
52
+ @<TRIPOS>SUBSTRUCTURE
53
+ 1 2CQ 1
54
+
4mrh/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mro/ligand.mol2 ADDED
@@ -0,0 +1,118 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:20 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mro_ligand
7
+ 50 52 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C18 -4.2430 49.0180 -15.5330 C.ar 1 MG0 -0.0275
14
+ 2 C17 -5.5930 49.0640 -15.7530 C.ar 1 MG0 -0.0145
15
+ 3 C16 -6.4310 48.3470 -14.9050 C.ar 1 MG0 0.1086
16
+ 4 N4 -7.7340 48.3890 -15.1060 N.pl3 1 MG0 -0.3221
17
+ 5 N3 -5.9280 47.6110 -13.8810 N.ar 1 MG0 -0.2837
18
+ 6 C15 -4.6140 47.5390 -13.6680 C.ar 1 MG0 0.0225
19
+ 7 C14 -3.7340 48.2620 -14.4800 C.ar 1 MG0 0.1218
20
+ 8 S1 -2.0070 48.1350 -14.2670 S.o2 1 MG0 0.0708
21
+ 9 O2 -1.3750 49.4250 -14.7010 O.2 1 MG0 -0.1507
22
+ 10 O3 -1.7010 47.7240 -12.8970 O.2 1 MG0 -0.1507
23
+ 11 N2 -1.4510 46.9390 -15.1840 N.am 1 MG0 -0.2305
24
+ 12 C11 -1.5740 47.2530 -16.5720 C.3 1 MG0 0.0510
25
+ 13 C10 -0.8940 46.1530 -17.3650 C.3 1 MG0 0.0526
26
+ 14 C12 -2.2820 45.7640 -14.9010 C.3 1 MG0 0.0510
27
+ 15 C13 -1.8420 44.4990 -15.7050 C.3 1 MG0 0.0526
28
+ 16 N1 -1.3470 44.8010 -17.0420 N.pl3 1 MG0 -0.2844
29
+ 17 C5 -1.0410 43.7840 -17.9440 C.ar 1 MG0 0.0795
30
+ 18 C4 -0.6370 44.0690 -19.2640 C.ar 1 MG0 -0.0089
31
+ 19 C3 -0.3430 43.0780 -20.1980 C.ar 1 MG0 -0.0463
32
+ 20 C6 -1.0970 42.4780 -17.5920 C.ar 1 MG0 -0.0089
33
+ 21 C1 -0.7750 41.4570 -18.5050 C.ar 1 MG0 -0.0463
34
+ 22 C2 -0.3940 41.7450 -19.8170 C.ar 1 MG0 -0.0246
35
+ 23 C7 -0.0150 40.6090 -20.7570 C.3 1 MG0 0.2275
36
+ 24 C8 1.3080 40.8580 -21.4430 C.3 1 MG0 0.3926
37
+ 25 F6 1.6660 39.7490 -22.1410 F 1 MG0 -0.1784
38
+ 26 F4 2.1890 41.1710 -20.4930 F 1 MG0 -0.1784
39
+ 27 F5 1.1920 41.8820 -22.2720 F 1 MG0 -0.1784
40
+ 28 C9 -1.1050 40.3370 -21.7640 C.3 1 MG0 0.3926
41
+ 29 F3 -2.2040 40.0290 -21.0850 F 1 MG0 -0.1784
42
+ 30 F1 -1.2180 41.4270 -22.5740 F 1 MG0 -0.1784
43
+ 31 F2 -0.7960 39.2620 -22.4760 F 1 MG0 -0.1784
44
+ 32 O1 0.2350 39.4820 -19.9870 O.3 1 MG0 -0.4221
45
+ 33 H -3.5697 49.5702 -16.1786 H 1 MG0 0.0719
46
+ 34 H -6.0008 49.6469 -16.5709 H 1 MG0 0.0611
47
+ 35 H -8.3678 47.8637 -14.4869 H 1 MG0 0.1766
48
+ 36 H -8.1177 48.9471 -15.8820 H 1 MG0 0.1766
49
+ 37 H -4.2277 46.9205 -12.8659 H 1 MG0 0.0801
50
+ 38 H -1.0887 48.2178 -16.7807 H 1 MG0 0.0499
51
+ 39 H -2.6371 47.3098 -16.8489 H 1 MG0 0.0499
52
+ 40 H 0.1873 46.2081 -17.1707 H 1 MG0 0.0552
53
+ 41 H -1.0842 46.3325 -18.4335 H 1 MG0 0.0552
54
+ 42 H -3.3242 46.0004 -15.1618 H 1 MG0 0.0499
55
+ 43 H -2.2151 45.5376 -13.8267 H 1 MG0 0.0499
56
+ 44 H -2.7082 43.8274 -15.7983 H 1 MG0 0.0552
57
+ 45 H -1.0430 43.9913 -15.1448 H 1 MG0 0.0552
58
+ 46 H -0.5512 45.1065 -19.5661 H 1 MG0 0.0631
59
+ 47 H -0.0766 43.3462 -21.2140 H 1 MG0 0.0815
60
+ 48 H -1.3965 42.2130 -16.5845 H 1 MG0 0.0631
61
+ 49 H -0.8238 40.4233 -18.1824 H 1 MG0 0.0815
62
+ 50 H 0.9347 39.6688 -19.3721 H 1 MG0 0.1926
63
+ @<TRIPOS>BOND
64
+ 1 1 2 ar
65
+ 2 1 7 ar
66
+ 3 2 3 ar
67
+ 4 3 4 1
68
+ 5 3 5 ar
69
+ 6 5 6 ar
70
+ 7 6 7 ar
71
+ 8 7 8 1
72
+ 9 8 9 2
73
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4mro/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mrw/ligand.mol2 ADDED
@@ -0,0 +1,53 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:20 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
+ 7 C7 5.0690 -28.8900 -32.4550 C.ar 1 MRW -0.0306
20
+ 8 C8 4.5090 -28.0830 -31.4670 C.ar 1 MRW 0.0437
21
+ 9 CL9 4.8160 -28.4480 -29.7940 Cl 1 MRW -0.0671
22
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23
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24
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25
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26
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29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
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42
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43
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44
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52
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53
+
4mrw/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mrz/ligand.mol2 ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:19 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
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7
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8
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9
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10
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11
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12
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13
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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29
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30
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31
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32
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33
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34
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35
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36
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38
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51
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52
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4mrz/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4ms0/ligand.mol2 ADDED
@@ -0,0 +1,44 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:20 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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42
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43
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44
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4ms0/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4msa/ligand.mol2 ADDED
@@ -0,0 +1,51 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:18 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4msa_ligand
7
+ 17 18 1 0 0
8
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9
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10
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11
+
12
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13
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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29
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30
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31
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32
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+
4msa/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4msc/ligand.mol2 ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:20 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4msc_ligand
7
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8
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9
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10
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11
+
12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
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42
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43
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44
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45
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46
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48
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49
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50
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63
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65
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69
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89
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91
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4msc/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
4mse/ligand.mol2 ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:20 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 4mse_ligand
7
+ 36 39 1 0 0
8
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9
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10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
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16
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18
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20
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21
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22
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23
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24
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25
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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44
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77
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89
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90
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91
+
4mse/protein.pdb ADDED
The diff for this file is too large to render. See raw diff