Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind_test

Dataset card Files
xet
Community
linbc20 commited on
Commit
30b50c4
·
verified ·
1 Parent(s): 0284c2d

Add batch 28

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 6qxa/6qxa_ligand.mol2 +93 -0
  2. 6qxa/6qxa_ligand.sdf +81 -0
  3. 6qxa/6qxa_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6qxa/6qxa_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6qxa/6qxa_protein_processed_fix.pdb +0 -0
  6. 6qxa/6qxa_rdkit_ligand.pdb +59 -0
  7. 6qxd/6qxd_ligand.mol2 +110 -0
  8. 6qxd/6qxd_ligand.sdf +100 -0
  9. 6qxd/6qxd_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6qxd/6qxd_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6qxd/6qxd_protein_processed_fix.pdb +0 -0
  12. 6qxd/6qxd_rdkit_ligand.pdb +70 -0
  13. 6qzh/6qzh_ligand.mol2 +142 -0
  14. 6qzh/6qzh_ligand.sdf +132 -0
  15. 6qzh/6qzh_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6qzh/6qzh_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6qzh/6qzh_protein_processed_fix.pdb +0 -0
  18. 6qzh/6qzh_rdkit_ligand.pdb +94 -0
  19. 6r4k/6r4k_ligand.mol2 +128 -0
  20. 6r4k/6r4k_ligand.sdf +118 -0
  21. 6r4k/6r4k_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6r4k/6r4k_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6r4k/6r4k_protein_processed_fix.pdb +0 -0
  24. 6r4k/6r4k_rdkit_ligand.pdb +82 -0
  25. 6r7d/6r7d_ligand.mol2 +126 -0
  26. 6r7d/6r7d_ligand.sdf +118 -0
  27. 6r7d/6r7d_protein_alphafold_aligned_tr_fix.pdb +0 -0
  28. 6r7d/6r7d_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 6r7d/6r7d_protein_processed_fix.pdb +0 -0
  30. 6r7d/6r7d_rdkit_ligand.pdb +83 -0
  31. 6rnu/6rnu_ligand.mol2 +71 -0
  32. 6rnu/6rnu_ligand.sdf +63 -0
  33. 6rnu/6rnu_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6rnu/6rnu_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6rnu/6rnu_protein_processed_fix.pdb +0 -0
  36. 6rnu/6rnu_rdkit_ligand.pdb +45 -0
  37. 6rot/6rot_ligand.mol2 +134 -0
  38. 6rot/6rot_ligand.sdf +124 -0
  39. 6rot/6rot_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6rot/6rot_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6rot/6rot_protein_processed_fix.pdb +0 -0
  42. 6rot/6rot_rdkit_ligand.pdb +86 -0
  43. 6rpg/6rpg_ligand.mol2 +277 -0
  44. 6rpg/6rpg_ligand.sdf +267 -0
  45. 6rpg/6rpg_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6rpg/6rpg_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6rpg/6rpg_protein_processed_fix.pdb +0 -0
  48. 6rpg/6rpg_rdkit_ligand.pdb +190 -0
  49. 6rr0/6rr0_ligand.mol2 +321 -0
  50. 6rr0/6rr0_ligand.sdf +321 -0
6qxa/6qxa_ligand.mol2 ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:31 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6qxa_ligand
7
+ 37 40 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C21 -57.5240 9.7320 -7.4700 C.ar 1 GQB 0.0043
14
+ 2 C10 -53.8580 10.4530 -0.4000 C.ar 1 GQB 0.0676
15
+ 3 C02 -55.4880 12.2690 -3.3270 C.2 1 GQB 0.2285
16
+ 4 C03 -54.8430 11.8530 -1.9940 C.2 1 GQB 0.1322
17
+ 5 C04 -54.5930 12.6200 -0.8310 C.2 1 GQB -0.0392
18
+ 6 C05 -53.9680 11.7270 0.1700 C.ar 1 GQB -0.0176
19
+ 7 C06 -53.5050 11.9650 1.5090 C.ar 1 GQB -0.0711
20
+ 8 C07 -52.9430 10.8960 2.2230 C.ar 1 GQB -0.0763
21
+ 9 C08 -52.8380 9.6180 1.6490 C.ar 1 GQB -0.0739
22
+ 10 C09 -53.2760 9.3670 0.3620 C.ar 1 GQB -0.0404
23
+ 11 C13 -55.8930 13.4860 -5.5950 C.3 1 GQB 0.0592
24
+ 12 C14 -56.3880 12.1370 -6.3040 C.ar 1 GQB -0.0331
25
+ 13 C15 -55.5730 11.1670 -6.9280 C.ar 1 GQB -0.0496
26
+ 14 C16 -56.1490 10.0030 -7.5000 C.ar 1 GQB 0.0431
27
+ 15 C18 -57.0000 7.8090 -8.6090 C.2 1 GQB 0.1800
28
+ 16 C22 -58.3420 10.6960 -6.8250 C.ar 1 GQB -0.0684
29
+ 17 C23 -57.7630 11.8510 -6.2590 C.ar 1 GQB -0.0709
30
+ 18 N11 -54.3800 10.5280 -1.6790 N.pl3 1 GQB -0.2671
31
+ 19 N12 -55.1270 13.2740 -4.3100 N.am 1 GQB -0.2748
32
+ 20 N19 -57.0600 6.6010 -9.2700 N.pl3 1 GQB -0.2947
33
+ 21 N20 -57.9890 8.5010 -8.0930 N.2 1 GQB -0.3123
34
+ 22 O01 -56.5000 11.5950 -3.6320 O.2 1 GQB -0.3839
35
+ 23 S17 -55.3760 8.6570 -8.3520 S.3 1 GQB 0.0251
36
+ 24 H1 -54.8197 13.6767 -0.6970 H 1 GQB 0.0399
37
+ 25 H2 -53.5880 12.9483 1.9576 H 1 GQB 0.0556
38
+ 26 H3 -52.5843 11.0586 3.2329 H 1 GQB 0.0522
39
+ 27 H4 -52.4040 8.8109 2.2280 H 1 GQB 0.0550
40
+ 28 H5 -53.1857 8.3764 -0.0688 H 1 GQB 0.0550
41
+ 29 H6 -56.7773 14.1005 -5.3704 H 1 GQB 0.0668
42
+ 30 H7 -55.2412 14.0247 -6.2985 H 1 GQB 0.0668
43
+ 31 H8 -54.4997 11.3127 -6.9703 H 1 GQB 0.0494
44
+ 32 H9 -59.4138 10.5443 -6.7672 H 1 GQB 0.0524
45
+ 33 H10 -58.4161 12.5584 -5.7609 H 1 GQB 0.0495
46
+ 34 H11 -54.4310 9.7301 -2.3284 H 1 GQB 0.2261
47
+ 35 H12 -54.3330 13.8541 -4.1280 H 1 GQB 0.1867
48
+ 36 H13 -57.9678 6.1347 -9.4094 H 1 GQB 0.1889
49
+ 37 H14 -56.1970 6.1645 -9.6246 H 1 GQB 0.1889
50
+ @<TRIPOS>BOND
51
+ 1 1 14 ar
52
+ 2 1 16 ar
53
+ 3 21 1 1
54
+ 4 2 6 ar
55
+ 5 2 10 ar
56
+ 6 18 2 1
57
+ 7 3 4 1
58
+ 8 19 3 am
59
+ 9 3 22 2
60
+ 10 4 5 2
61
+ 11 4 18 1
62
+ 12 5 6 1
63
+ 13 6 7 ar
64
+ 14 7 8 ar
65
+ 15 9 8 ar
66
+ 16 10 9 ar
67
+ 17 12 11 1
68
+ 18 11 19 1
69
+ 19 13 12 ar
70
+ 20 12 17 ar
71
+ 21 14 13 ar
72
+ 22 14 23 1
73
+ 23 15 20 1
74
+ 24 15 21 2
75
+ 25 15 23 1
76
+ 26 16 17 ar
77
+ 27 5 24 1
78
+ 28 7 25 1
79
+ 29 8 26 1
80
+ 30 9 27 1
81
+ 31 10 28 1
82
+ 32 11 29 1
83
+ 33 11 30 1
84
+ 34 13 31 1
85
+ 35 16 32 1
86
+ 36 17 33 1
87
+ 37 18 34 1
88
+ 38 19 35 1
89
+ 39 20 36 1
90
+ 40 20 37 1
91
+ @<TRIPOS>SUBSTRUCTURE
92
+ 1 GQB 1
93
+
6qxa/6qxa_ligand.sdf ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6qxa_ligand
2
+ -I-interpret-
3
+
4
+ 36 39 0 0 0 0 0 0 0 0999 V2000
5
+ -57.5240 9.7320 -7.4700 C 0 0 0 0 0
6
+ -53.8580 10.4530 -0.4000 C 0 0 0 0 0
7
+ -55.4880 12.2690 -3.3270 C 0 0 0 0 0
8
+ -54.8430 11.8530 -1.9940 C 0 0 0 0 0
9
+ -54.5930 12.6200 -0.8310 C 0 0 0 0 0
10
+ -53.9680 11.7270 0.1700 C 0 0 0 0 0
11
+ -53.5050 11.9650 1.5090 C 0 0 0 0 0
12
+ -52.9430 10.8960 2.2230 C 0 0 0 0 0
13
+ -52.8380 9.6180 1.6490 C 0 0 0 0 0
14
+ -53.2760 9.3670 0.3620 C 0 0 0 0 0
15
+ -55.8930 13.4860 -5.5950 C 0 0 0 0 0
16
+ -56.3880 12.1370 -6.3040 C 0 0 0 0 0
17
+ -55.5730 11.1670 -6.9280 C 0 0 0 0 0
18
+ -56.1490 10.0030 -7.5000 C 0 0 0 0 0
19
+ -57.0000 7.8090 -8.6090 C 0 0 0 0 0
20
+ -58.3420 10.6960 -6.8250 C 0 0 0 0 0
21
+ -57.7630 11.8510 -6.2590 C 0 0 0 0 0
22
+ -54.3800 10.5280 -1.6790 N 0 0 0 0 0
23
+ -55.1270 13.2740 -4.3100 N 0 0 0 0 0
24
+ -57.0600 6.6010 -9.2700 N 0 0 0 0 0
25
+ -57.9890 8.5010 -8.0930 N 0 0 0 0 0
26
+ -56.5000 11.5950 -3.6320 O 0 0 0 0 0
27
+ -55.3760 8.6570 -8.3520 S 0 0 0 0 0
28
+ -54.8199 13.6776 -0.6968 H 0 0 0 0 0
29
+ -53.5885 12.9538 1.9600 H 0 0 0 0 0
30
+ -52.5823 11.0595 3.2385 H 0 0 0 0 0
31
+ -52.4016 8.8065 2.2312 H 0 0 0 0 0
32
+ -53.1852 8.3709 -0.0712 H 0 0 0 0 0
33
+ -56.7849 14.0600 -5.3437 H 0 0 0 0 0
34
+ -55.2170 13.9826 -6.2911 H 0 0 0 0 0
35
+ -54.4937 11.3135 -6.9706 H 0 0 0 0 0
36
+ -59.4197 10.5435 -6.7669 H 0 0 0 0 0
37
+ -58.4197 12.5623 -5.7581 H 0 0 0 0 0
38
+ -54.3171 13.8657 -4.1244 H 0 0 0 0 0
39
+ -57.9587 6.1380 -9.4058 H 0 0 0 0 0
40
+ -56.2057 6.1700 -9.6234 H 0 0 0 0 0
41
+ 1 14 4 0 0 0
42
+ 1 16 4 0 0 0
43
+ 21 1 4 0 0 0
44
+ 2 6 4 0 0 0
45
+ 2 10 4 0 0 0
46
+ 18 2 4 0 0 0
47
+ 3 4 1 0 0 0
48
+ 19 3 1 0 0 0
49
+ 3 22 2 0 0 0
50
+ 4 5 4 0 0 0
51
+ 4 18 4 0 0 0
52
+ 5 6 4 0 0 0
53
+ 6 7 4 0 0 0
54
+ 7 8 4 0 0 0
55
+ 9 8 4 0 0 0
56
+ 10 9 4 0 0 0
57
+ 12 11 1 0 0 0
58
+ 11 19 1 0 0 0
59
+ 13 12 4 0 0 0
60
+ 12 17 4 0 0 0
61
+ 14 13 4 0 0 0
62
+ 14 23 4 0 0 0
63
+ 15 20 1 0 0 0
64
+ 15 21 4 0 0 0
65
+ 15 23 4 0 0 0
66
+ 16 17 4 0 0 0
67
+ 5 24 1 0 0 0
68
+ 7 25 1 0 0 0
69
+ 8 26 1 0 0 0
70
+ 9 27 1 0 0 0
71
+ 10 28 1 0 0 0
72
+ 11 29 1 0 0 0
73
+ 11 30 1 0 0 0
74
+ 13 31 1 0 0 0
75
+ 16 32 1 0 0 0
76
+ 17 33 1 0 0 0
77
+ 19 34 1 0 0 0
78
+ 20 35 1 0 0 0
79
+ 20 36 1 0 0 0
80
+ M END
81
+ $$$$
6qxa/6qxa_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qxa/6qxa_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qxa/6qxa_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qxa/6qxa_rdkit_ligand.pdb ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6qxa_ligand
2
+ HETATM 1 C1 UNL 1 4.408 -0.013 -0.767 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -4.035 -0.934 0.751 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -0.782 0.602 1.259 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -2.136 0.150 0.888 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -2.910 0.766 -0.071 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -4.104 0.090 -0.163 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -5.212 0.313 -0.974 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -6.280 -0.550 -0.835 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -6.262 -1.586 0.059 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 -5.138 -1.767 0.844 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 1.131 2.244 0.929 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 2.253 1.478 0.346 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 2.874 0.467 1.048 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 3.936 -0.263 0.491 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 5.913 -1.684 -0.438 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 3.778 1.018 -1.488 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 2.754 1.704 -0.921 1.00 0.00 C
19
+ HETATM 18 N1 UNL 1 -2.838 -0.866 1.363 1.00 0.00 N
20
+ HETATM 19 N2 UNL 1 -0.166 1.726 0.649 1.00 0.00 N
21
+ HETATM 20 N3 UNL 1 6.997 -2.598 -0.710 1.00 0.00 N
22
+ HETATM 21 N4 UNL 1 5.401 -0.747 -1.196 1.00 0.00 N
23
+ HETATM 22 O1 UNL 1 -0.127 -0.006 2.141 1.00 0.00 O
24
+ HETATM 23 S1 UNL 1 4.955 -1.547 0.984 1.00 0.00 S
25
+ HETATM 24 H1 UNL 1 -2.662 1.629 -0.669 1.00 0.00 H
26
+ HETATM 25 H2 UNL 1 -5.272 1.104 -1.684 1.00 0.00 H
27
+ HETATM 26 H3 UNL 1 -7.162 -0.408 -1.450 1.00 0.00 H
28
+ HETATM 27 H4 UNL 1 -7.098 -2.265 0.171 1.00 0.00 H
29
+ HETATM 28 H5 UNL 1 -5.106 -2.587 1.562 1.00 0.00 H
30
+ HETATM 29 H6 UNL 1 1.195 3.272 0.490 1.00 0.00 H
31
+ HETATM 30 H7 UNL 1 1.337 2.388 2.011 1.00 0.00 H
32
+ HETATM 31 H8 UNL 1 2.593 0.182 2.045 1.00 0.00 H
33
+ HETATM 32 H9 UNL 1 4.091 1.285 -2.502 1.00 0.00 H
34
+ HETATM 33 H10 UNL 1 2.266 2.509 -1.493 1.00 0.00 H
35
+ HETATM 34 H11 UNL 1 -2.506 -1.517 2.105 1.00 0.00 H
36
+ HETATM 35 H12 UNL 1 -0.775 2.197 -0.089 1.00 0.00 H
37
+ HETATM 36 H13 UNL 1 7.306 -2.680 -1.695 1.00 0.00 H
38
+ HETATM 37 H14 UNL 1 7.384 -3.105 0.106 1.00 0.00 H
39
+ CONECT 1 14 14 16 21
40
+ CONECT 2 6 6 10 18
41
+ CONECT 3 4 19 22 22
42
+ CONECT 4 5 5 18
43
+ CONECT 5 6 24
44
+ CONECT 6 7
45
+ CONECT 7 8 8 25
46
+ CONECT 8 9 26
47
+ CONECT 9 10 10 27
48
+ CONECT 10 28
49
+ CONECT 11 12 19 29 30
50
+ CONECT 12 13 13 17
51
+ CONECT 13 14 31
52
+ CONECT 14 23
53
+ CONECT 15 20 21 21 23
54
+ CONECT 16 17 17 32
55
+ CONECT 17 33
56
+ CONECT 18 34
57
+ CONECT 19 35
58
+ CONECT 20 36 37
59
+ END
6qxd/6qxd_ligand.mol2 ADDED
@@ -0,0 +1,110 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:16:39 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6qxd_ligand
7
+ 46 48 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C01 24.4640 17.8730 96.3160 C.ar 1 JKB -0.0570
14
+ 2 C02 23.5600 16.7800 96.1570 C.ar 1 JKB -0.0347
15
+ 3 C03 25.8140 17.6700 96.2130 C.ar 1 JKB -0.0024
16
+ 4 C04 24.0740 15.4790 95.9010 C.ar 1 JKB 0.1248
17
+ 5 C05 26.3250 16.3590 95.9470 C.ar 1 JKB -0.0570
18
+ 6 C06 25.4250 15.2670 95.7900 C.ar 1 JKB -0.0347
19
+ 7 C07 26.7680 18.8860 96.3920 C.3 1 JKB 0.0003
20
+ 8 N08 27.8190 18.6310 95.7440 N.4 1 JKB 0.2495
21
+ 9 C09 29.4480 19.5000 94.3320 C.3 1 JKB 0.0737
22
+ 10 C10 28.2800 19.7900 95.2400 C.3 1 JKB -0.0096
23
+ 11 N11 30.4320 18.8680 95.2030 N.am 1 JKB -0.2610
24
+ 12 C12 30.0620 17.7290 96.0260 C.3 1 JKB 0.0737
25
+ 13 C13 28.6320 17.9210 96.5430 C.3 1 JKB -0.0096
26
+ 14 C14 31.8020 19.4240 95.1970 C.2 1 JKB 0.2169
27
+ 15 C15 32.9930 18.9660 96.1010 C.ar 1 JKB 0.0970
28
+ 16 C16 33.7730 18.4280 98.3400 C.ar 1 JKB 0.0291
29
+ 17 C17 32.7500 18.7750 97.4720 C.ar 1 JKB 0.2261
30
+ 18 C18 35.0550 18.2840 97.8640 C.ar 1 JKB 0.2112
31
+ 19 C19 35.3280 18.4960 96.4970 C.ar 1 JKB -0.0088
32
+ 20 C20 34.2910 18.8500 95.6130 C.ar 1 JKB -0.0268
33
+ 21 O22 31.9940 20.3740 94.5000 O.2 1 JKB -0.3803
34
+ 22 N23 36.0590 17.9310 98.8900 N.2 1 JKB 0.3187
35
+ 23 O24 35.6630 18.0450 100.2360 O.2 1 JKB 0.1796
36
+ 24 O25 37.1660 17.5960 98.6280 O.2 1 JKB 0.1796
37
+ 25 N26 31.4810 18.9070 98.0420 N.2 1 JKB 0.3197
38
+ 26 O28 30.9610 17.8420 98.7550 O.2 1 JKB 0.1796
39
+ 27 F21 23.2200 14.4810 95.7630 F 1 JKB -0.1893
40
+ 28 O27 30.9060 19.8970 97.9490 O.2 1 JKB 0.1796
41
+ 29 H1 24.0807 18.8665 96.5188 H 1 JKB 0.0549
42
+ 30 H2 22.4904 16.9403 96.2308 H 1 JKB 0.0587
43
+ 31 H3 27.3939 16.1985 95.8654 H 1 JKB 0.0549
44
+ 32 H4 25.8053 14.2730 95.5838 H 1 JKB 0.0587
45
+ 33 H5 27.0058 19.0255 97.4569 H 1 JKB 0.0972
46
+ 34 H6 26.2946 19.7980 95.9994 H 1 JKB 0.0972
47
+ 35 H7 27.5877 18.0405 94.9605 H 1 JKB 0.2049
48
+ 36 H8 29.8481 20.4302 93.9023 H 1 JKB 0.0575
49
+ 37 H9 29.1513 18.8192 93.5206 H 1 JKB 0.0575
50
+ 38 H10 28.6051 20.4459 96.0610 H 1 JKB 0.0835
51
+ 39 H11 27.4825 20.2866 94.6678 H 1 JKB 0.0835
52
+ 40 H12 30.7534 17.6512 96.8780 H 1 JKB 0.0575
53
+ 41 H13 30.1151 16.8090 95.4254 H 1 JKB 0.0575
54
+ 42 H14 28.1855 16.9254 96.6823 H 1 JKB 0.0835
55
+ 43 H15 28.6887 18.4365 97.5131 H 1 JKB 0.0835
56
+ 44 H16 33.5631 18.2705 99.3918 H 1 JKB 0.0779
57
+ 45 H17 36.3403 18.3860 96.1252 H 1 JKB 0.0741
58
+ 46 H18 34.5011 19.0300 94.5649 H 1 JKB 0.0696
59
+ @<TRIPOS>BOND
60
+ 1 1 2 ar
61
+ 2 1 3 ar
62
+ 3 2 4 ar
63
+ 4 3 5 ar
64
+ 5 3 7 1
65
+ 6 4 6 ar
66
+ 7 4 27 1
67
+ 8 5 6 ar
68
+ 9 7 8 1
69
+ 10 8 10 1
70
+ 11 8 13 1
71
+ 12 10 9 1
72
+ 13 9 11 1
73
+ 14 11 12 1
74
+ 15 11 14 am
75
+ 16 12 13 1
76
+ 17 14 15 1
77
+ 18 14 21 2
78
+ 19 15 17 ar
79
+ 20 15 20 ar
80
+ 21 17 16 ar
81
+ 22 16 18 ar
82
+ 23 17 25 1
83
+ 24 18 19 ar
84
+ 25 18 22 1
85
+ 26 19 20 ar
86
+ 27 22 23 2
87
+ 28 22 24 2
88
+ 29 25 26 2
89
+ 30 25 28 2
90
+ 31 1 29 1
91
+ 32 2 30 1
92
+ 33 5 31 1
93
+ 34 6 32 1
94
+ 35 7 33 1
95
+ 36 7 34 1
96
+ 37 8 35 1
97
+ 38 9 36 1
98
+ 39 9 37 1
99
+ 40 10 38 1
100
+ 41 10 39 1
101
+ 42 12 40 1
102
+ 43 12 41 1
103
+ 44 13 42 1
104
+ 45 13 43 1
105
+ 46 16 44 1
106
+ 47 19 45 1
107
+ 48 20 46 1
108
+ @<TRIPOS>SUBSTRUCTURE
109
+ 1 JKB 1
110
+
6qxd/6qxd_ligand.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6qxd_ligand
2
+ -I-interpret-
3
+
4
+ 46 48 0 0 0 0 0 0 0 0999 V2000
5
+ 24.4640 17.8730 96.3160 C 0 0 0 0 0
6
+ 23.5600 16.7800 96.1570 C 0 0 0 0 0
7
+ 25.8140 17.6700 96.2130 C 0 0 0 0 0
8
+ 24.0740 15.4790 95.9010 C 0 0 0 0 0
9
+ 26.3250 16.3590 95.9470 C 0 0 0 0 0
10
+ 25.4250 15.2670 95.7900 C 0 0 0 0 0
11
+ 26.7680 18.8860 96.3920 C 0 0 0 0 0
12
+ 27.8190 18.6310 95.7440 N 0 3 0 0 0
13
+ 29.4480 19.5000 94.3320 C 0 0 0 0 0
14
+ 28.2800 19.7900 95.2400 C 0 0 0 0 0
15
+ 30.4320 18.8680 95.2030 N 0 0 0 0 0
16
+ 30.0620 17.7290 96.0260 C 0 0 0 0 0
17
+ 28.6320 17.9210 96.5430 C 0 0 0 0 0
18
+ 31.8020 19.4240 95.1970 C 0 0 0 0 0
19
+ 32.9930 18.9660 96.1010 C 0 0 0 0 0
20
+ 33.7730 18.4280 98.3400 C 0 0 0 0 0
21
+ 32.7500 18.7750 97.4720 C 0 0 0 0 0
22
+ 35.0550 18.2840 97.8640 C 0 0 0 0 0
23
+ 35.3280 18.4960 96.4970 C 0 0 0 0 0
24
+ 34.2910 18.8500 95.6130 C 0 0 0 0 0
25
+ 31.9940 20.3740 94.5000 O 0 0 0 0 0
26
+ 36.0590 17.9310 98.8900 N 0 0 0 0 0
27
+ 35.6630 18.0450 100.2360 O 0 0 0 0 0
28
+ 37.1660 17.5960 98.6280 O 0 0 0 0 0
29
+ 31.4810 18.9070 98.0420 N 0 0 0 0 0
30
+ 30.9610 17.8420 98.7550 O 0 0 0 0 0
31
+ 23.2200 14.4810 95.7630 F 0 0 0 0 0
32
+ 30.9060 19.8970 97.9490 O 0 0 0 0 0
33
+ 24.0785 18.8720 96.5200 H 0 0 0 0 0
34
+ 22.4845 16.9411 96.2312 H 0 0 0 0 0
35
+ 27.3999 16.1976 95.8650 H 0 0 0 0 0
36
+ 25.8074 14.2675 95.5827 H 0 0 0 0 0
37
+ 26.9950 19.0451 97.4462 H 0 0 0 0 0
38
+ 26.3007 19.7992 96.0235 H 0 0 0 0 0
39
+ 27.6915 18.0350 94.9261 H 0 0 0 0 0
40
+ 29.8363 20.4031 93.8611 H 0 0 0 0 0
41
+ 29.1687 18.8596 93.4953 H 0 0 0 0 0
42
+ 28.5991 20.4431 96.0523 H 0 0 0 0 0
43
+ 27.4900 20.2857 94.6759 H 0 0 0 0 0
44
+ 30.7476 17.6504 96.8697 H 0 0 0 0 0
45
+ 30.1158 16.8167 95.4319 H 0 0 0 0 0
46
+ 28.1952 16.9257 96.6248 H 0 0 0 0 0
47
+ 28.7117 18.4766 97.4774 H 0 0 0 0 0
48
+ 33.5619 18.2696 99.3976 H 0 0 0 0 0
49
+ 36.3459 18.3854 96.1232 H 0 0 0 0 0
50
+ 34.5023 19.0310 94.5591 H 0 0 0 0 0
51
+ 1 2 4 0 0 0
52
+ 1 3 4 0 0 0
53
+ 2 4 4 0 0 0
54
+ 3 5 4 0 0 0
55
+ 3 7 1 0 0 0
56
+ 4 6 4 0 0 0
57
+ 4 27 1 0 0 0
58
+ 5 6 4 0 0 0
59
+ 7 8 1 0 0 0
60
+ 8 10 1 0 0 0
61
+ 8 13 1 0 0 0
62
+ 10 9 1 0 0 0
63
+ 9 11 1 0 0 0
64
+ 11 12 1 0 0 0
65
+ 11 14 1 0 0 0
66
+ 12 13 1 0 0 0
67
+ 14 15 1 0 0 0
68
+ 14 21 2 0 0 0
69
+ 15 17 4 0 0 0
70
+ 15 20 4 0 0 0
71
+ 17 16 4 0 0 0
72
+ 16 18 4 0 0 0
73
+ 17 25 1 0 0 0
74
+ 18 19 4 0 0 0
75
+ 18 22 1 0 0 0
76
+ 19 20 4 0 0 0
77
+ 22 23 2 0 0 0
78
+ 22 24 2 0 0 0
79
+ 25 26 2 0 0 0
80
+ 25 28 2 0 0 0
81
+ 1 29 1 0 0 0
82
+ 2 30 1 0 0 0
83
+ 5 31 1 0 0 0
84
+ 6 32 1 0 0 0
85
+ 7 33 1 0 0 0
86
+ 7 34 1 0 0 0
87
+ 8 35 1 0 0 0
88
+ 9 36 1 0 0 0
89
+ 9 37 1 0 0 0
90
+ 10 38 1 0 0 0
91
+ 10 39 1 0 0 0
92
+ 12 40 1 0 0 0
93
+ 12 41 1 0 0 0
94
+ 13 42 1 0 0 0
95
+ 13 43 1 0 0 0
96
+ 16 44 1 0 0 0
97
+ 19 45 1 0 0 0
98
+ 20 46 1 0 0 0
99
+ M END
100
+ $$$$
6qxd/6qxd_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qxd/6qxd_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qxd/6qxd_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qxd/6qxd_rdkit_ligand.pdb ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6qxd_ligand
2
+ HETATM 1 C1 UNL 1 4.996 -0.121 0.401 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 6.021 -1.014 0.246 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 4.077 0.050 -0.621 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 6.120 -1.725 -0.916 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 4.169 -0.662 -1.797 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 5.206 -1.565 -1.950 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 2.957 1.017 -0.468 1.00 0.00 C
9
+ HETATM 8 N1 UNL 1 1.788 0.388 0.112 1.00 0.00 N1+
10
+ HETATM 9 C8 UNL 1 0.208 1.211 1.819 1.00 0.00 C
11
+ HETATM 10 C9 UNL 1 1.581 0.723 1.479 1.00 0.00 C
12
+ HETATM 11 N2 UNL 1 -0.835 0.598 1.057 1.00 0.00 N
13
+ HETATM 12 C10 UNL 1 -0.524 -0.103 -0.154 1.00 0.00 C
14
+ HETATM 13 C11 UNL 1 0.676 0.642 -0.757 1.00 0.00 C
15
+ HETATM 14 C12 UNL 1 -2.171 0.670 1.491 1.00 0.00 C
16
+ HETATM 15 C13 UNL 1 -3.291 0.089 0.791 1.00 0.00 C
17
+ HETATM 16 C14 UNL 1 -5.064 0.322 -0.835 1.00 0.00 C
18
+ HETATM 17 C15 UNL 1 -3.984 0.836 -0.126 1.00 0.00 C
19
+ HETATM 18 C16 UNL 1 -5.487 -0.973 -0.643 1.00 0.00 C
20
+ HETATM 19 C17 UNL 1 -4.785 -1.735 0.288 1.00 0.00 C
21
+ HETATM 20 C18 UNL 1 -3.717 -1.209 0.982 1.00 0.00 C
22
+ HETATM 21 O1 UNL 1 -2.447 1.281 2.573 1.00 0.00 O
23
+ HETATM 22 N3 UNL 1 -6.590 -1.517 -1.358 1.00 0.00 N1+
24
+ HETATM 23 O2 UNL 1 -7.233 -0.711 -2.257 1.00 0.00 O1-
25
+ HETATM 24 O3 UNL 1 -6.943 -2.690 -1.161 1.00 0.00 O
26
+ HETATM 25 N4 UNL 1 -3.611 2.184 -0.369 1.00 0.00 N1+
27
+ HETATM 26 O4 UNL 1 -4.592 3.097 -0.715 1.00 0.00 O1-
28
+ HETATM 27 F1 UNL 1 7.151 -2.603 -1.033 1.00 0.00 F
29
+ HETATM 28 O5 UNL 1 -2.419 2.501 -0.263 1.00 0.00 O
30
+ HETATM 29 H1 UNL 1 4.883 0.457 1.298 1.00 0.00 H
31
+ HETATM 30 H2 UNL 1 6.748 -1.154 1.045 1.00 0.00 H
32
+ HETATM 31 H3 UNL 1 3.478 -0.563 -2.619 1.00 0.00 H
33
+ HETATM 32 H4 UNL 1 5.347 -2.153 -2.827 1.00 0.00 H
34
+ HETATM 33 H5 UNL 1 2.743 1.429 -1.483 1.00 0.00 H
35
+ HETATM 34 H6 UNL 1 3.290 1.887 0.140 1.00 0.00 H
36
+ HETATM 35 H7 UNL 1 1.965 -0.661 0.070 1.00 0.00 H
37
+ HETATM 36 H8 UNL 1 0.009 0.950 2.900 1.00 0.00 H
38
+ HETATM 37 H9 UNL 1 0.187 2.319 1.786 1.00 0.00 H
39
+ HETATM 38 H10 UNL 1 2.301 1.544 1.748 1.00 0.00 H
40
+ HETATM 39 H11 UNL 1 1.860 -0.114 2.179 1.00 0.00 H
41
+ HETATM 40 H12 UNL 1 -1.360 -0.144 -0.869 1.00 0.00 H
42
+ HETATM 41 H13 UNL 1 -0.169 -1.149 0.050 1.00 0.00 H
43
+ HETATM 42 H14 UNL 1 0.908 0.308 -1.767 1.00 0.00 H
44
+ HETATM 43 H15 UNL 1 0.459 1.747 -0.692 1.00 0.00 H
45
+ HETATM 44 H16 UNL 1 -5.611 0.916 -1.561 1.00 0.00 H
46
+ HETATM 45 H17 UNL 1 -5.112 -2.767 0.451 1.00 0.00 H
47
+ HETATM 46 H18 UNL 1 -3.181 -1.835 1.712 1.00 0.00 H
48
+ CONECT 1 2 2 3 29
49
+ CONECT 2 4 30
50
+ CONECT 3 5 5 7
51
+ CONECT 4 6 6 27
52
+ CONECT 5 6 31
53
+ CONECT 6 32
54
+ CONECT 7 8 33 34
55
+ CONECT 8 10 13 35
56
+ CONECT 9 10 11 36 37
57
+ CONECT 10 38 39
58
+ CONECT 11 12 14
59
+ CONECT 12 13 40 41
60
+ CONECT 13 42 43
61
+ CONECT 14 15 21 21
62
+ CONECT 15 17 20 20
63
+ CONECT 16 17 17 18 44
64
+ CONECT 17 25
65
+ CONECT 18 19 19 22
66
+ CONECT 19 20 45
67
+ CONECT 20 46
68
+ CONECT 22 23 24 24
69
+ CONECT 25 26 28 28
70
+ END
6qzh/6qzh_ligand.mol2 ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:31 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6qzh_ligand
7
+ 62 64 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 -14.0650 -14.8450 -21.2780 N.am 1 JLW -0.2817
14
+ 2 N3 -19.4710 -17.3550 -17.1930 N.2 1 JLW -0.1711
15
+ 3 C4 -15.4200 -15.0070 -19.2350 C.ar 1 JLW 0.0721
16
+ 4 C5 -16.8360 -14.0430 -17.5480 C.ar 1 JLW -0.0742
17
+ 5 C6 -15.9430 -13.8670 -18.6020 C.ar 1 JLW -0.0441
18
+ 6 C7 -15.8240 -16.2800 -18.7860 C.ar 1 JLW 0.1293
19
+ 7 C8 -16.7340 -16.4370 -17.7280 C.ar 1 JLW 0.0987
20
+ 8 C10 -15.5690 -12.4740 -19.0390 C.3 1 JLW -0.0348
21
+ 9 C13 -18.1780 -21.7580 -16.0260 C.3 1 JLW 0.1070
22
+ 10 C15 -17.9480 -22.8030 -17.0580 C.2 1 JLW 0.1127
23
+ 11 C17 -16.0420 -21.8040 -14.6540 C.3 1 JLW -0.0561
24
+ 12 C20 -17.9380 -24.4390 -18.5630 C.2 1 JLW -0.0829
25
+ 13 C21 -16.6870 -23.9640 -18.4500 C.2 1 JLW 0.0834
26
+ 14 C22 -15.3890 -24.2990 -19.0900 C.3 1 JLW -0.0062
27
+ 15 C1 -14.0890 -14.9080 -19.9390 C.2 1 JLW 0.1940
28
+ 16 C11 -18.4270 -18.1380 -17.0900 C.2 1 JLW 0.2155
29
+ 17 C12 -18.6780 -19.5000 -16.6960 C.2 1 JLW 0.2042
30
+ 18 C14 -17.5420 -22.0990 -14.6450 C.3 1 JLW -0.0029
31
+ 19 C16 -17.7520 -23.5800 -14.3290 C.3 1 JLW -0.0561
32
+ 20 C18 -18.2000 -21.2660 -13.5440 C.3 1 JLW -0.0561
33
+ 21 C19 -18.7490 -23.6930 -17.6700 C.2 1 JLW -0.0803
34
+ 22 C2 -15.2740 -14.8760 -22.0940 C.3 1 JLW 0.0213
35
+ 23 C3 -12.8110 -14.7290 -22.0150 C.3 1 JLW 0.0213
36
+ 24 C9 -17.2290 -15.2940 -17.1110 C.ar 1 JLW -0.0467
37
+ 25 N2 -17.1440 -17.7320 -17.3310 N.pl3 1 JLW -0.2423
38
+ 26 N4 -19.9480 -19.7550 -16.4970 N.2 1 JLW -0.1740
39
+ 27 N5 -17.7460 -20.4660 -16.5300 N.pl3 1 JLW -0.2684
40
+ 28 O1 -13.0760 -14.8880 -19.2650 O.2 1 JLW -0.3947
41
+ 29 O2 -15.3260 -17.3980 -19.3740 O.3 1 JLW -0.3324
42
+ 30 O3 -21.3780 -17.8540 -15.5990 O.2 1 JLW -0.1502
43
+ 31 O4 -21.6130 -18.4880 -17.9360 O.2 1 JLW -0.1502
44
+ 32 O5 -16.6640 -22.9500 -17.5260 O.3 1 JLW -0.2631
45
+ 33 S1 -20.7640 -18.3280 -16.7990 S.o2 1 JLW 0.1016
46
+ 34 H1 -17.2376 -13.1667 -17.0521 H 1 JLW 0.0450
47
+ 35 H2 -14.8592 -12.5309 -19.8774 H 1 JLW 0.0383
48
+ 36 H3 -15.1019 -11.9391 -18.1989 H 1 JLW 0.0383
49
+ 37 H4 -16.4728 -11.9352 -19.3597 H 1 JLW 0.0383
50
+ 38 H5 -19.2644 -21.6984 -15.8641 H 1 JLW 0.0744
51
+ 39 H6 -15.6138 -22.0514 -13.6714 H 1 JLW 0.0237
52
+ 40 H7 -15.8794 -20.7371 -14.8667 H 1 JLW 0.0237
53
+ 41 H8 -15.5535 -22.4113 -15.4302 H 1 JLW 0.0237
54
+ 42 H9 -18.2676 -25.2450 -19.2170 H 1 JLW 0.0186
55
+ 43 H10 -14.6028 -23.6415 -18.6906 H 1 JLW 0.0401
56
+ 44 H11 -15.4688 -24.1562 -20.1778 H 1 JLW 0.0401
57
+ 45 H12 -15.1342 -25.3473 -18.8755 H 1 JLW 0.0401
58
+ 46 H13 -18.8289 -23.8038 -14.3199 H 1 JLW 0.0237
59
+ 47 H14 -17.3216 -23.8092 -13.3430 H 1 JLW 0.0237
60
+ 48 H15 -17.2567 -24.1926 -15.0967 H 1 JLW 0.0237
61
+ 49 H16 -18.0568 -20.1966 -13.7582 H 1 JLW 0.0237
62
+ 50 H17 -17.7405 -21.5105 -12.5750 H 1 JLW 0.0237
63
+ 51 H18 -19.2760 -21.4916 -13.5069 H 1 JLW 0.0237
64
+ 52 H19 -19.8190 -23.8175 -17.5101 H 1 JLW 0.0187
65
+ 53 H20 -15.0003 -14.8115 -23.1575 H 1 JLW 0.0485
66
+ 54 H21 -15.9174 -14.0242 -21.8287 H 1 JLW 0.0485
67
+ 55 H22 -15.8158 -15.8157 -21.9112 H 1 JLW 0.0485
68
+ 56 H23 -11.9695 -14.7148 -21.3068 H 1 JLW 0.0485
69
+ 57 H24 -12.8140 -13.7971 -22.5995 H 1 JLW 0.0485
70
+ 58 H25 -12.7041 -15.5876 -22.6943 H 1 JLW 0.0485
71
+ 59 H26 -17.9251 -15.3840 -16.2849 H 1 JLW 0.0528
72
+ 60 H27 -16.4033 -18.4377 -17.2120 H 1 JLW 0.2177
73
+ 61 H28 -16.7564 -20.2902 -16.7550 H 1 JLW 0.1932
74
+ 62 H29 -16.0402 -17.9083 -19.7373 H 1 JLW 0.2475
75
+ @<TRIPOS>BOND
76
+ 1 15 1 am
77
+ 2 1 22 1
78
+ 3 1 23 1
79
+ 4 16 2 2
80
+ 5 2 33 1
81
+ 6 3 5 ar
82
+ 7 6 3 ar
83
+ 8 3 15 1
84
+ 9 4 5 ar
85
+ 10 24 4 ar
86
+ 11 5 8 1
87
+ 12 7 6 ar
88
+ 13 6 29 1
89
+ 14 7 24 ar
90
+ 15 25 7 1
91
+ 16 9 10 1
92
+ 17 9 18 1
93
+ 18 27 9 1
94
+ 19 10 21 2
95
+ 20 10 32 1
96
+ 21 18 11 1
97
+ 22 13 12 2
98
+ 23 21 12 1
99
+ 24 13 14 1
100
+ 25 32 13 1
101
+ 26 15 28 2
102
+ 27 17 16 1
103
+ 28 16 25 1
104
+ 29 17 26 2
105
+ 30 17 27 1
106
+ 31 18 19 1
107
+ 32 18 20 1
108
+ 33 26 33 1
109
+ 34 33 30 2
110
+ 35 33 31 2
111
+ 36 4 34 1
112
+ 37 8 35 1
113
+ 38 8 36 1
114
+ 39 8 37 1
115
+ 40 9 38 1
116
+ 41 11 39 1
117
+ 42 11 40 1
118
+ 43 11 41 1
119
+ 44 12 42 1
120
+ 45 14 43 1
121
+ 46 14 44 1
122
+ 47 14 45 1
123
+ 48 19 46 1
124
+ 49 19 47 1
125
+ 50 19 48 1
126
+ 51 20 49 1
127
+ 52 20 50 1
128
+ 53 20 51 1
129
+ 54 21 52 1
130
+ 55 22 53 1
131
+ 56 22 54 1
132
+ 57 22 55 1
133
+ 58 23 56 1
134
+ 59 23 57 1
135
+ 60 23 58 1
136
+ 61 24 59 1
137
+ 62 25 60 1
138
+ 63 27 61 1
139
+ 64 29 62 1
140
+ @<TRIPOS>SUBSTRUCTURE
141
+ 1 JLW 1
142
+
6qzh/6qzh_ligand.sdf ADDED
@@ -0,0 +1,132 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6qzh_ligand
2
+ -I-interpret-
3
+
4
+ 62 64 0 0 0 0 0 0 0 0999 V2000
5
+ -14.0650 -14.8450 -21.2780 N 0 0 0 0 0
6
+ -19.4710 -17.3550 -17.1930 N 0 0 0 0 0
7
+ -15.4200 -15.0070 -19.2350 C 0 0 0 0 0
8
+ -16.8360 -14.0430 -17.5480 C 0 0 0 0 0
9
+ -15.9430 -13.8670 -18.6020 C 0 0 0 0 0
10
+ -15.8240 -16.2800 -18.7860 C 0 0 0 0 0
11
+ -16.7340 -16.4370 -17.7280 C 0 0 0 0 0
12
+ -15.5690 -12.4740 -19.0390 C 0 0 0 0 0
13
+ -18.1780 -21.7580 -16.0260 C 0 0 0 0 0
14
+ -17.9480 -22.8030 -17.0580 C 0 0 0 0 0
15
+ -16.0420 -21.8040 -14.6540 C 0 0 0 0 0
16
+ -17.9380 -24.4390 -18.5630 C 0 0 0 0 0
17
+ -16.6870 -23.9640 -18.4500 C 0 0 0 0 0
18
+ -15.3890 -24.2990 -19.0900 C 0 0 0 0 0
19
+ -14.0890 -14.9080 -19.9390 C 0 0 0 0 0
20
+ -18.4270 -18.1380 -17.0900 C 0 0 0 0 0
21
+ -18.6780 -19.5000 -16.6960 C 0 0 0 0 0
22
+ -17.5420 -22.0990 -14.6450 C 0 0 0 0 0
23
+ -17.7520 -23.5800 -14.3290 C 0 0 0 0 0
24
+ -18.2000 -21.2660 -13.5440 C 0 0 0 0 0
25
+ -18.7490 -23.6930 -17.6700 C 0 0 0 0 0
26
+ -15.2740 -14.8760 -22.0940 C 0 0 0 0 0
27
+ -12.8110 -14.7290 -22.0150 C 0 0 0 0 0
28
+ -17.2290 -15.2940 -17.1110 C 0 0 0 0 0
29
+ -17.1440 -17.7320 -17.3310 N 0 0 0 0 0
30
+ -19.9480 -19.7550 -16.4970 N 0 0 0 0 0
31
+ -17.7460 -20.4660 -16.5300 N 0 0 0 0 0
32
+ -13.0760 -14.8880 -19.2650 O 0 0 0 0 0
33
+ -15.3260 -17.3980 -19.3740 O 0 0 0 0 0
34
+ -21.3780 -17.8540 -15.5990 O 0 0 0 0 0
35
+ -21.6130 -18.4880 -17.9360 O 0 0 0 0 0
36
+ -16.6640 -22.9500 -17.5260 O 0 0 0 0 0
37
+ -20.7640 -18.3280 -16.7990 S 0 0 0 0 0
38
+ -17.2398 -13.1619 -17.0494 H 0 0 0 0 0
39
+ -14.4921 -12.3396 -18.9375 H 0 0 0 0 0
40
+ -15.8577 -12.3315 -20.0804 H 0 0 0 0 0
41
+ -16.0877 -11.7470 -18.4141 H 0 0 0 0 0
42
+ -19.2500 -21.7177 -15.8330 H 0 0 0 0 0
43
+ -15.5592 -22.4063 -15.4235 H 0 0 0 0 0
44
+ -15.8822 -20.7466 -14.8649 H 0 0 0 0 0
45
+ -15.6189 -22.0495 -13.6799 H 0 0 0 0 0
46
+ -18.2679 -25.2457 -19.2176 H 0 0 0 0 0
47
+ -15.1377 -25.3380 -18.8768 H 0 0 0 0 0
48
+ -15.4694 -24.1571 -20.1677 H 0 0 0 0 0
49
+ -14.6108 -23.6469 -18.6935 H 0 0 0 0 0
50
+ -18.8200 -23.7956 -14.2975 H 0 0 0 0 0
51
+ -17.2804 -24.1857 -15.1028 H 0 0 0 0 0
52
+ -17.3047 -23.8109 -13.3622 H 0 0 0 0 0
53
+ -18.0530 -20.2067 -13.7547 H 0 0 0 0 0
54
+ -19.2669 -21.4867 -13.5117 H 0 0 0 0 0
55
+ -17.7473 -21.5130 -12.5837 H 0 0 0 0 0
56
+ -19.8200 -23.8177 -17.5099 H 0 0 0 0 0
57
+ -15.8099 -15.8075 -21.9119 H 0 0 0 0 0
58
+ -15.9106 -14.0315 -21.8301 H 0 0 0 0 0
59
+ -15.0015 -14.8121 -23.1475 H 0 0 0 0 0
60
+ -12.2973 -13.8159 -21.7141 H 0 0 0 0 0
61
+ -12.1810 -15.5910 -21.7955 H 0 0 0 0 0
62
+ -13.0212 -14.6937 -23.0840 H 0 0 0 0 0
63
+ -17.9289 -15.3845 -16.2803 H 0 0 0 0 0
64
+ -16.4105 -18.4309 -17.2131 H 0 0 0 0 0
65
+ -16.7660 -20.2919 -16.7528 H 0 0 0 0 0
66
+ -15.7011 -18.1744 -18.9519 H 0 0 0 0 0
67
+ 15 1 1 0 0 0
68
+ 1 22 1 0 0 0
69
+ 1 23 1 0 0 0
70
+ 16 2 2 0 0 0
71
+ 2 33 1 0 0 0
72
+ 3 5 4 0 0 0
73
+ 6 3 4 0 0 0
74
+ 3 15 1 0 0 0
75
+ 4 5 4 0 0 0
76
+ 24 4 4 0 0 0
77
+ 5 8 1 0 0 0
78
+ 7 6 4 0 0 0
79
+ 6 29 1 0 0 0
80
+ 7 24 4 0 0 0
81
+ 25 7 1 0 0 0
82
+ 9 10 1 0 0 0
83
+ 9 18 1 0 0 0
84
+ 27 9 1 0 0 0
85
+ 10 21 4 0 0 0
86
+ 10 32 4 0 0 0
87
+ 18 11 1 0 0 0
88
+ 13 12 4 0 0 0
89
+ 21 12 4 0 0 0
90
+ 13 14 1 0 0 0
91
+ 32 13 4 0 0 0
92
+ 15 28 2 0 0 0
93
+ 17 16 1 0 0 0
94
+ 16 25 1 0 0 0
95
+ 17 26 2 0 0 0
96
+ 17 27 1 0 0 0
97
+ 18 19 1 0 0 0
98
+ 18 20 1 0 0 0
99
+ 26 33 1 0 0 0
100
+ 33 30 2 0 0 0
101
+ 33 31 2 0 0 0
102
+ 4 34 1 0 0 0
103
+ 8 35 1 0 0 0
104
+ 8 36 1 0 0 0
105
+ 8 37 1 0 0 0
106
+ 9 38 1 0 0 0
107
+ 11 39 1 0 0 0
108
+ 11 40 1 0 0 0
109
+ 11 41 1 0 0 0
110
+ 12 42 1 0 0 0
111
+ 14 43 1 0 0 0
112
+ 14 44 1 0 0 0
113
+ 14 45 1 0 0 0
114
+ 19 46 1 0 0 0
115
+ 19 47 1 0 0 0
116
+ 19 48 1 0 0 0
117
+ 20 49 1 0 0 0
118
+ 20 50 1 0 0 0
119
+ 20 51 1 0 0 0
120
+ 21 52 1 0 0 0
121
+ 22 53 1 0 0 0
122
+ 22 54 1 0 0 0
123
+ 22 55 1 0 0 0
124
+ 23 56 1 0 0 0
125
+ 23 57 1 0 0 0
126
+ 23 58 1 0 0 0
127
+ 24 59 1 0 0 0
128
+ 25 60 1 0 0 0
129
+ 27 61 1 0 0 0
130
+ 29 62 1 0 0 0
131
+ M END
132
+ $$$$
6qzh/6qzh_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qzh/6qzh_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qzh/6qzh_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6qzh/6qzh_rdkit_ligand.pdb ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6qzh_ligand
2
+ HETATM 1 N1 UNL 1 6.826 -0.574 -0.252 1.00 0.00 N
3
+ HETATM 2 N2 UNL 1 0.716 -1.010 1.308 1.00 0.00 N
4
+ HETATM 3 C1 UNL 1 4.476 0.511 -0.065 1.00 0.00 C
5
+ HETATM 4 C2 UNL 1 3.600 2.713 -0.002 1.00 0.00 C
6
+ HETATM 5 C3 UNL 1 4.713 1.842 0.072 1.00 0.00 C
7
+ HETATM 6 C4 UNL 1 3.136 0.097 -0.266 1.00 0.00 C
8
+ HETATM 7 C5 UNL 1 2.071 0.947 -0.333 1.00 0.00 C
9
+ HETATM 8 C6 UNL 1 6.033 2.476 0.387 1.00 0.00 C
10
+ HETATM 9 C7 UNL 1 -3.550 -0.037 -0.663 1.00 0.00 C
11
+ HETATM 10 C8 UNL 1 -4.199 -1.145 0.012 1.00 0.00 C
12
+ HETATM 11 C9 UNL 1 -5.155 1.757 0.059 1.00 0.00 C
13
+ HETATM 12 C10 UNL 1 -4.648 -3.120 0.876 1.00 0.00 C
14
+ HETATM 13 C11 UNL 1 -5.694 -2.254 1.103 1.00 0.00 C
15
+ HETATM 14 C12 UNL 1 -6.969 -2.596 1.837 1.00 0.00 C
16
+ HETATM 15 C13 UNL 1 5.495 -0.499 0.083 1.00 0.00 C
17
+ HETATM 16 C14 UNL 1 0.050 -0.292 0.477 1.00 0.00 C
18
+ HETATM 17 C15 UNL 1 -1.378 -0.279 0.664 1.00 0.00 C
19
+ HETATM 18 C16 UNL 1 -4.432 1.100 -1.089 1.00 0.00 C
20
+ HETATM 19 C17 UNL 1 -5.422 0.580 -2.110 1.00 0.00 C
21
+ HETATM 20 C18 UNL 1 -3.574 2.144 -1.771 1.00 0.00 C
22
+ HETATM 21 C19 UNL 1 -3.697 -2.413 0.181 1.00 0.00 C
23
+ HETATM 22 C20 UNL 1 7.561 -1.812 0.183 1.00 0.00 C
24
+ HETATM 23 C21 UNL 1 7.583 0.331 -1.061 1.00 0.00 C
25
+ HETATM 24 C22 UNL 1 2.323 2.286 -0.198 1.00 0.00 C
26
+ HETATM 25 N3 UNL 1 0.772 0.428 -0.554 1.00 0.00 N
27
+ HETATM 26 N4 UNL 1 -1.824 -0.987 1.641 1.00 0.00 N
28
+ HETATM 27 N5 UNL 1 -2.332 0.468 -0.135 1.00 0.00 N
29
+ HETATM 28 O1 UNL 1 4.990 -1.585 0.673 1.00 0.00 O
30
+ HETATM 29 O2 UNL 1 2.886 -1.272 -0.404 1.00 0.00 O
31
+ HETATM 30 O3 UNL 1 -0.473 -3.202 2.267 1.00 0.00 O
32
+ HETATM 31 O4 UNL 1 -0.269 -1.246 3.790 1.00 0.00 O
33
+ HETATM 32 O5 UNL 1 -5.381 -1.114 0.578 1.00 0.00 O
34
+ HETATM 33 S1 UNL 1 -0.443 -1.705 2.370 1.00 0.00 S
35
+ HETATM 34 H1 UNL 1 3.807 3.786 0.106 1.00 0.00 H
36
+ HETATM 35 H2 UNL 1 6.557 2.869 -0.485 1.00 0.00 H
37
+ HETATM 36 H3 UNL 1 5.799 3.414 1.021 1.00 0.00 H
38
+ HETATM 37 H4 UNL 1 6.643 1.861 1.061 1.00 0.00 H
39
+ HETATM 38 H5 UNL 1 -3.207 -0.471 -1.705 1.00 0.00 H
40
+ HETATM 39 H6 UNL 1 -4.657 1.608 1.042 1.00 0.00 H
41
+ HETATM 40 H7 UNL 1 -6.178 1.345 0.083 1.00 0.00 H
42
+ HETATM 41 H8 UNL 1 -5.250 2.837 -0.167 1.00 0.00 H
43
+ HETATM 42 H9 UNL 1 -4.638 -4.154 1.208 1.00 0.00 H
44
+ HETATM 43 H10 UNL 1 -7.422 -3.531 1.405 1.00 0.00 H
45
+ HETATM 44 H11 UNL 1 -6.725 -2.807 2.899 1.00 0.00 H
46
+ HETATM 45 H12 UNL 1 -7.658 -1.767 1.681 1.00 0.00 H
47
+ HETATM 46 H13 UNL 1 -6.436 1.047 -1.925 1.00 0.00 H
48
+ HETATM 47 H14 UNL 1 -5.063 0.807 -3.149 1.00 0.00 H
49
+ HETATM 48 H15 UNL 1 -5.512 -0.504 -1.980 1.00 0.00 H
50
+ HETATM 49 H16 UNL 1 -3.261 2.951 -1.059 1.00 0.00 H
51
+ HETATM 50 H17 UNL 1 -2.712 1.655 -2.273 1.00 0.00 H
52
+ HETATM 51 H18 UNL 1 -4.144 2.670 -2.582 1.00 0.00 H
53
+ HETATM 52 H19 UNL 1 -2.746 -2.844 -0.152 1.00 0.00 H
54
+ HETATM 53 H20 UNL 1 8.577 -1.499 0.430 1.00 0.00 H
55
+ HETATM 54 H21 UNL 1 7.468 -2.564 -0.618 1.00 0.00 H
56
+ HETATM 55 H22 UNL 1 7.065 -2.207 1.104 1.00 0.00 H
57
+ HETATM 56 H23 UNL 1 6.986 0.931 -1.775 1.00 0.00 H
58
+ HETATM 57 H24 UNL 1 8.251 0.964 -0.449 1.00 0.00 H
59
+ HETATM 58 H25 UNL 1 8.287 -0.299 -1.726 1.00 0.00 H
60
+ HETATM 59 H26 UNL 1 1.465 2.952 -0.253 1.00 0.00 H
61
+ HETATM 60 H27 UNL 1 0.326 0.572 -1.473 1.00 0.00 H
62
+ HETATM 61 H28 UNL 1 -2.073 1.465 -0.344 1.00 0.00 H
63
+ HETATM 62 H29 UNL 1 2.659 -1.630 -1.311 1.00 0.00 H
64
+ CONECT 1 15 22 23
65
+ CONECT 2 16 16 33
66
+ CONECT 3 5 5 6 15
67
+ CONECT 4 5 24 24 34
68
+ CONECT 5 8
69
+ CONECT 6 7 7 29
70
+ CONECT 7 24 25
71
+ CONECT 8 35 36 37
72
+ CONECT 9 10 18 27 38
73
+ CONECT 10 21 21 32
74
+ CONECT 11 18 39 40 41
75
+ CONECT 12 13 13 21 42
76
+ CONECT 13 14 32
77
+ CONECT 14 43 44 45
78
+ CONECT 15 28 28
79
+ CONECT 16 17 25
80
+ CONECT 17 26 26 27
81
+ CONECT 18 19 20
82
+ CONECT 19 46 47 48
83
+ CONECT 20 49 50 51
84
+ CONECT 21 52
85
+ CONECT 22 53 54 55
86
+ CONECT 23 56 57 58
87
+ CONECT 24 59
88
+ CONECT 25 60
89
+ CONECT 26 33
90
+ CONECT 27 61
91
+ CONECT 29 62
92
+ CONECT 30 33 33
93
+ CONECT 31 33 33
94
+ END
6r4k/6r4k_ligand.mol2 ADDED
@@ -0,0 +1,128 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:16:43 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6r4k_ligand
7
+ 55 57 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C01 -1.0620 -39.2830 60.7900 C.3 1 JSK 0.0947
14
+ 2 C02 -5.3260 -37.1590 57.4830 C.ar 1 JSK 0.0073
15
+ 3 C03 -0.8490 -37.8200 64.1000 C.3 1 JSK -0.0039
16
+ 4 C04 -1.1180 -39.3310 64.5990 C.3 1 JSK 0.1258
17
+ 5 C05 -1.3600 -40.1890 63.3340 C.3 1 JSK 0.1301
18
+ 6 C06 -3.6100 -35.4730 56.7630 C.ar 1 JSK 0.0073
19
+ 7 C07 -4.0080 -36.5820 57.6080 C.ar 1 JSK 0.0910
20
+ 8 C08 -2.9840 -37.0230 58.4090 C.2 1 JSK 0.1799
21
+ 9 C09 -2.9950 -38.3040 59.2820 C.3 1 JSK 0.1336
22
+ 10 C10 -6.2330 -36.5740 56.5340 C.ar 1 JSK 0.0338
23
+ 11 C11 -5.8020 -35.4650 55.7460 C.ar 1 JSK 0.1706
24
+ 12 C12 -4.5110 -34.9160 55.8500 C.ar 1 JSK 0.0338
25
+ 13 C13 -7.7500 -35.5970 54.2980 C.3 1 JSK 0.1149
26
+ 14 C14 -8.3570 -34.5350 53.3630 C.3 1 JSK 0.0795
27
+ 15 C15 -9.6860 -34.0000 51.4650 C.3 1 JSK 0.0706
28
+ 16 C16 -10.9590 -33.3880 52.1730 C.3 1 JSK 0.0734
29
+ 17 C17 -1.5800 -39.1520 62.2360 C.3 1 JSK 0.0284
30
+ 18 N01 -0.5400 -38.1560 62.7190 N.4 1 JSK 0.2344
31
+ 19 N02 -1.5830 -38.2050 59.8160 N.2 1 JSK -0.2349
32
+ 20 N03 -1.0740 -37.1180 59.2880 N.2 1 JSK -0.0400
33
+ 21 N04 -1.8070 -36.4410 58.4710 N.2 1 JSK -0.0753
34
+ 22 N05 -11.3750 -32.1590 51.3090 N.pl3 1 JSK -0.2177
35
+ 23 N06 -11.3680 -31.9310 50.0090 N.2 1 JSK -0.0825
36
+ 24 N07 -12.1780 -32.3680 49.1090 N.2 1 JSK -0.2458
37
+ 25 O01 -2.4190 -41.1950 63.5810 O.3 1 JSK -0.3834
38
+ 26 O02 -2.1130 -39.4990 65.6240 O.3 1 JSK -0.3837
39
+ 27 O03 -6.6480 -34.8100 54.7940 O.3 1 JSK -0.2625
40
+ 28 O04 -9.0380 -35.0210 52.2270 O.3 1 JSK -0.3746
41
+ 29 H1 -1.3663 -40.2676 60.4053 H 1 JSK 0.0589
42
+ 30 H2 0.0360 -39.2216 60.8129 H 1 JSK 0.0589
43
+ 31 H3 -5.6225 -38.0086 58.0874 H 1 JSK 0.0903
44
+ 32 H4 -0.0027 -37.3472 64.6198 H 1 JSK 0.0840
45
+ 33 H5 -1.7389 -37.1798 64.1906 H 1 JSK 0.0840
46
+ 34 H6 -0.1786 -39.6829 65.0504 H 1 JSK 0.0675
47
+ 35 H7 -0.4459 -40.7501 63.0900 H 1 JSK 0.0679
48
+ 36 H8 -2.6057 -35.0723 56.8396 H 1 JSK 0.0903
49
+ 37 H9 -3.1519 -39.2143 58.6847 H 1 JSK 0.0862
50
+ 38 H10 -3.7478 -38.2565 60.0827 H 1 JSK 0.0862
51
+ 39 H11 -7.2349 -36.9713 56.4179 H 1 JSK 0.0808
52
+ 40 H12 -4.2192 -34.0745 55.2322 H 1 JSK 0.0808
53
+ 41 H13 -7.4131 -36.4908 53.7524 H 1 JSK 0.0687
54
+ 42 H14 -8.4438 -35.8954 55.0978 H 1 JSK 0.0687
55
+ 43 H15 -7.5384 -33.8891 53.0126 H 1 JSK 0.0590
56
+ 44 H16 -9.0693 -33.9378 53.9512 H 1 JSK 0.0590
57
+ 45 H17 -8.9644 -33.1891 51.2872 H 1 JSK 0.0582
58
+ 46 H18 -9.9980 -34.4309 50.5022 H 1 JSK 0.0582
59
+ 47 H19 -10.7125 -33.0706 53.1970 H 1 JSK 0.0575
60
+ 48 H20 -11.7728 -34.1275 52.2041 H 1 JSK 0.0575
61
+ 49 H21 -2.6252 -38.8091 62.2373 H 1 JSK 0.0897
62
+ 50 H22 0.3788 -38.5668 62.6640 H 1 JSK 0.2019
63
+ 51 H23 -0.5713 -37.3251 62.1493 H 1 JSK 0.2019
64
+ 52 H24 -11.7258 -31.3655 51.8641 H 1 JSK 0.2134
65
+ 53 H25 -12.0475 -32.1073 48.1441 H 1 JSK 0.1451
66
+ 54 H26 -2.5610 -41.7040 62.7916 H 1 JSK 0.2102
67
+ 55 H27 -1.8994 -38.9443 66.3651 H 1 JSK 0.2101
68
+ @<TRIPOS>BOND
69
+ 1 1 17 1
70
+ 2 19 1 1
71
+ 3 2 7 ar
72
+ 4 10 2 ar
73
+ 5 4 3 1
74
+ 6 3 18 1
75
+ 7 5 4 1
76
+ 8 4 26 1
77
+ 9 17 5 1
78
+ 10 5 25 1
79
+ 11 6 7 ar
80
+ 12 12 6 ar
81
+ 13 7 8 1
82
+ 14 8 9 1
83
+ 15 8 21 2
84
+ 16 9 19 1
85
+ 17 11 10 ar
86
+ 18 11 12 ar
87
+ 19 27 11 1
88
+ 20 14 13 1
89
+ 21 13 27 1
90
+ 22 28 14 1
91
+ 23 15 16 1
92
+ 24 15 28 1
93
+ 25 16 22 1
94
+ 26 17 18 1
95
+ 27 19 20 2
96
+ 28 20 21 1
97
+ 29 22 23 1
98
+ 30 23 24 2
99
+ 31 1 29 1
100
+ 32 1 30 1
101
+ 33 2 31 1
102
+ 34 3 32 1
103
+ 35 3 33 1
104
+ 36 4 34 1
105
+ 37 5 35 1
106
+ 38 6 36 1
107
+ 39 9 37 1
108
+ 40 9 38 1
109
+ 41 10 39 1
110
+ 42 12 40 1
111
+ 43 13 41 1
112
+ 44 13 42 1
113
+ 45 14 43 1
114
+ 46 14 44 1
115
+ 47 15 45 1
116
+ 48 15 46 1
117
+ 49 16 47 1
118
+ 50 16 48 1
119
+ 51 17 49 1
120
+ 52 18 50 1
121
+ 53 18 51 1
122
+ 54 22 52 1
123
+ 55 24 53 1
124
+ 56 25 54 1
125
+ 57 26 55 1
126
+ @<TRIPOS>SUBSTRUCTURE
127
+ 1 JSK 1
128
+
6r4k/6r4k_ligand.sdf ADDED
@@ -0,0 +1,118 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6r4k_ligand
2
+ -I-interpret-
3
+
4
+ 55 57 0 0 0 0 0 0 0 0999 V2000
5
+ -1.0620 -39.2830 60.7900 C 0 0 0 0 0
6
+ -5.3260 -37.1590 57.4830 C 0 0 0 0 0
7
+ -0.8490 -37.8200 64.1000 C 0 0 0 0 0
8
+ -1.1180 -39.3310 64.5990 C 0 0 0 0 0
9
+ -1.3600 -40.1890 63.3340 C 0 0 0 0 0
10
+ -3.6100 -35.4730 56.7630 C 0 0 0 0 0
11
+ -4.0080 -36.5820 57.6080 C 0 0 0 0 0
12
+ -2.9840 -37.0230 58.4090 C 0 0 0 0 0
13
+ -2.9950 -38.3040 59.2820 C 0 0 0 0 0
14
+ -6.2330 -36.5740 56.5340 C 0 0 0 0 0
15
+ -5.8020 -35.4650 55.7460 C 0 0 0 0 0
16
+ -4.5110 -34.9160 55.8500 C 0 0 0 0 0
17
+ -7.7500 -35.5970 54.2980 C 0 0 0 0 0
18
+ -8.3570 -34.5350 53.3630 C 0 0 0 0 0
19
+ -9.6860 -34.0000 51.4650 C 0 0 0 0 0
20
+ -10.9590 -33.3880 52.1730 C 0 0 0 0 0
21
+ -1.5800 -39.1520 62.2360 C 0 0 0 0 0
22
+ -0.5400 -38.1560 62.7190 N 0 3 0 0 0
23
+ -1.5830 -38.2050 59.8160 N 0 3 0 0 0
24
+ -1.0740 -37.1180 59.2880 N 0 0 0 0 0
25
+ -1.8070 -36.4410 58.4710 N 0 0 0 0 0
26
+ -11.3750 -32.1590 51.3090 N 0 0 0 0 0
27
+ -11.3680 -31.9310 50.0090 N 0 0 0 0 0
28
+ -12.1780 -32.3680 49.1090 N 0 0 0 0 0
29
+ -2.4190 -41.1950 63.5810 O 0 0 0 0 0
30
+ -2.1130 -39.4990 65.6240 O 0 0 0 0 0
31
+ -6.6480 -34.8100 54.7940 O 0 0 0 0 0
32
+ -9.0380 -35.0210 52.2270 O 0 0 0 0 0
33
+ -1.4117 -40.2446 60.4144 H 0 0 0 0 0
34
+ 0.0219 -39.1753 60.8310 H 0 0 0 0 0
35
+ -5.6242 -38.0133 58.0907 H 0 0 0 0 0
36
+ -0.0881 -37.2596 64.6432 H 0 0 0 0 0
37
+ -1.6598 -37.1081 64.2547 H 0 0 0 0 0
38
+ -0.2340 -39.6748 65.1360 H 0 0 0 0 0
39
+ -0.5396 -40.8367 63.0249 H 0 0 0 0 0
40
+ -2.6001 -35.0701 56.8400 H 0 0 0 0 0
41
+ -3.2348 -39.2284 58.7566 H 0 0 0 0 0
42
+ -3.7803 -38.3516 60.0364 H 0 0 0 0 0
43
+ -7.2404 -36.9735 56.4172 H 0 0 0 0 0
44
+ -4.2176 -34.0698 55.2287 H 0 0 0 0 0
45
+ -7.4807 -36.5423 53.8269 H 0 0 0 0 0
46
+ -8.4225 -35.9983 55.0562 H 0 0 0 0 0
47
+ -7.5201 -33.9463 52.9873 H 0 0 0 0 0
48
+ -9.0975 -33.9964 53.9544 H 0 0 0 0 0
49
+ -8.9686 -33.1906 51.3292 H 0 0 0 0 0
50
+ -10.0193 -34.4530 50.5313 H 0 0 0 0 0
51
+ -10.7396 -33.0951 53.1997 H 0 0 0 0 0
52
+ -11.7658 -34.1180 52.2388 H 0 0 0 0 0
53
+ -2.6614 -39.0511 62.1437 H 0 0 0 0 0
54
+ 0.3937 -38.5616 62.6549 H 0 0 0 0 0
55
+ -0.5586 -37.3171 62.1390 H 0 0 0 0 0
56
+ -11.7224 -31.3732 51.8587 H 0 0 0 0 0
57
+ -12.9519 -32.9781 49.3723 H 0 0 0 0 0
58
+ -2.1458 -41.7772 64.2937 H 0 0 0 0 0
59
+ -1.8972 -38.9385 66.3729 H 0 0 0 0 0
60
+ 1 17 1 0 0 0
61
+ 19 1 1 0 0 0
62
+ 2 7 4 0 0 0
63
+ 10 2 4 0 0 0
64
+ 4 3 1 0 0 0
65
+ 3 18 1 0 0 0
66
+ 5 4 1 0 0 0
67
+ 4 26 1 0 0 0
68
+ 17 5 1 0 0 0
69
+ 5 25 1 0 0 0
70
+ 6 7 4 0 0 0
71
+ 12 6 4 0 0 0
72
+ 7 8 1 0 0 0
73
+ 8 9 1 0 0 0
74
+ 8 21 2 0 0 0
75
+ 9 19 1 0 0 0
76
+ 11 10 4 0 0 0
77
+ 11 12 4 0 0 0
78
+ 27 11 1 0 0 0
79
+ 14 13 1 0 0 0
80
+ 13 27 1 0 0 0
81
+ 28 14 1 0 0 0
82
+ 15 16 1 0 0 0
83
+ 15 28 1 0 0 0
84
+ 16 22 1 0 0 0
85
+ 17 18 1 0 0 0
86
+ 19 20 2 0 0 0
87
+ 20 21 1 0 0 0
88
+ 22 23 1 0 0 0
89
+ 23 24 2 0 0 0
90
+ 1 29 1 0 0 0
91
+ 1 30 1 0 0 0
92
+ 2 31 1 0 0 0
93
+ 3 32 1 0 0 0
94
+ 3 33 1 0 0 0
95
+ 4 34 1 0 0 0
96
+ 5 35 1 0 0 0
97
+ 6 36 1 0 0 0
98
+ 9 37 1 0 0 0
99
+ 9 38 1 0 0 0
100
+ 10 39 1 0 0 0
101
+ 12 40 1 0 0 0
102
+ 13 41 1 0 0 0
103
+ 13 42 1 0 0 0
104
+ 14 43 1 0 0 0
105
+ 14 44 1 0 0 0
106
+ 15 45 1 0 0 0
107
+ 15 46 1 0 0 0
108
+ 16 47 1 0 0 0
109
+ 16 48 1 0 0 0
110
+ 17 49 1 0 0 0
111
+ 18 50 1 0 0 0
112
+ 18 51 1 0 0 0
113
+ 22 52 1 0 0 0
114
+ 24 53 1 0 0 0
115
+ 25 54 1 0 0 0
116
+ 26 55 1 0 0 0
117
+ M END
118
+ $$$$
6r4k/6r4k_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6r4k/6r4k_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6r4k/6r4k_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6r4k/6r4k_rdkit_ligand.pdb ADDED
@@ -0,0 +1,82 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6r4k_ligand
2
+ HETATM 1 C1 UNL 1 -4.964 0.164 -0.980 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 0.645 -0.331 -1.195 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -7.617 1.448 0.100 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -7.240 1.075 1.524 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -5.927 0.347 1.289 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 0.673 -1.511 0.817 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -0.071 -0.862 -0.152 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -1.510 -0.773 -0.033 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -2.417 -0.111 -0.993 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 2.026 -0.412 -1.317 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 2.725 -1.064 -0.333 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 2.030 -1.624 0.755 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 5.000 -0.723 -1.237 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 5.107 0.768 -1.248 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 6.679 0.788 0.477 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 7.847 1.123 -0.402 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 -6.094 -0.243 -0.072 1.00 0.00 C
19
+ HETATM 18 N1 UNL 1 -7.378 0.179 -0.586 1.00 0.00 N1+
20
+ HETATM 19 N2 UNL 1 -3.723 -0.302 -0.419 1.00 0.00 N1+
21
+ HETATM 20 N3 UNL 1 -3.595 -0.943 0.653 1.00 0.00 N
22
+ HETATM 21 N4 UNL 1 -2.256 -1.230 0.891 1.00 0.00 N
23
+ HETATM 22 N5 UNL 1 9.066 0.585 0.194 1.00 0.00 N
24
+ HETATM 23 N6 UNL 1 9.462 1.008 1.471 1.00 0.00 N
25
+ HETATM 24 N7 UNL 1 9.097 2.184 1.832 1.00 0.00 N
26
+ HETATM 25 O1 UNL 1 -5.692 -0.603 2.282 1.00 0.00 O
27
+ HETATM 26 O2 UNL 1 -8.174 0.134 2.004 1.00 0.00 O
28
+ HETATM 27 O3 UNL 1 4.072 -1.195 -0.350 1.00 0.00 O
29
+ HETATM 28 O4 UNL 1 5.472 1.253 0.007 1.00 0.00 O
30
+ HETATM 29 H1 UNL 1 -5.157 -0.313 -1.968 1.00 0.00 H
31
+ HETATM 30 H2 UNL 1 -4.965 1.264 -1.116 1.00 0.00 H
32
+ HETATM 31 H3 UNL 1 0.107 0.186 -1.977 1.00 0.00 H
33
+ HETATM 32 H4 UNL 1 -6.877 2.162 -0.272 1.00 0.00 H
34
+ HETATM 33 H5 UNL 1 -8.664 1.769 0.016 1.00 0.00 H
35
+ HETATM 34 H6 UNL 1 -7.143 1.938 2.184 1.00 0.00 H
36
+ HETATM 35 H7 UNL 1 -5.097 1.107 1.333 1.00 0.00 H
37
+ HETATM 36 H8 UNL 1 0.146 -1.950 1.666 1.00 0.00 H
38
+ HETATM 37 H9 UNL 1 -2.220 0.980 -1.081 1.00 0.00 H
39
+ HETATM 38 H10 UNL 1 -2.365 -0.569 -1.998 1.00 0.00 H
40
+ HETATM 39 H11 UNL 1 2.525 0.007 -2.186 1.00 0.00 H
41
+ HETATM 40 H12 UNL 1 2.618 -2.133 1.514 1.00 0.00 H
42
+ HETATM 41 H13 UNL 1 5.998 -1.162 -0.957 1.00 0.00 H
43
+ HETATM 42 H14 UNL 1 4.780 -1.099 -2.277 1.00 0.00 H
44
+ HETATM 43 H15 UNL 1 4.207 1.272 -1.568 1.00 0.00 H
45
+ HETATM 44 H16 UNL 1 5.895 1.027 -2.015 1.00 0.00 H
46
+ HETATM 45 H17 UNL 1 6.642 -0.291 0.748 1.00 0.00 H
47
+ HETATM 46 H18 UNL 1 6.857 1.351 1.445 1.00 0.00 H
48
+ HETATM 47 H19 UNL 1 7.961 2.231 -0.416 1.00 0.00 H
49
+ HETATM 48 H20 UNL 1 7.796 0.711 -1.417 1.00 0.00 H
50
+ HETATM 49 H21 UNL 1 -6.052 -1.356 0.041 1.00 0.00 H
51
+ HETATM 50 H22 UNL 1 -7.347 0.289 -1.617 1.00 0.00 H
52
+ HETATM 51 H23 UNL 1 -8.144 -0.483 -0.335 1.00 0.00 H
53
+ HETATM 52 H24 UNL 1 9.664 -0.106 -0.287 1.00 0.00 H
54
+ HETATM 53 H25 UNL 1 9.368 2.551 2.784 1.00 0.00 H
55
+ HETATM 54 H26 UNL 1 -5.997 -1.510 1.983 1.00 0.00 H
56
+ HETATM 55 H27 UNL 1 -7.777 -0.315 2.796 1.00 0.00 H
57
+ CONECT 1 17 19 29 30
58
+ CONECT 2 7 7 10 31
59
+ CONECT 3 4 18 32 33
60
+ CONECT 4 5 26 34
61
+ CONECT 5 17 25 35
62
+ CONECT 6 7 12 12 36
63
+ CONECT 7 8
64
+ CONECT 8 9 21 21
65
+ CONECT 9 19 37 38
66
+ CONECT 10 11 11 39
67
+ CONECT 11 12 27
68
+ CONECT 12 40
69
+ CONECT 13 14 27 41 42
70
+ CONECT 14 28 43 44
71
+ CONECT 15 16 28 45 46
72
+ CONECT 16 22 47 48
73
+ CONECT 17 18 49
74
+ CONECT 18 50 51
75
+ CONECT 19 20 20
76
+ CONECT 20 21
77
+ CONECT 22 23 52
78
+ CONECT 23 24 24
79
+ CONECT 24 53
80
+ CONECT 25 54
81
+ CONECT 26 55
82
+ END
6r7d/6r7d_ligand.mol2 ADDED
@@ -0,0 +1,126 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:32 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6r7d_ligand
7
+ 53 57 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 6.4980 59.1970 25.9550 C.ar 1 JUQ -0.0638
14
+ 2 C2 7.5120 60.1260 25.7670 C.ar 1 JUQ -0.0645
15
+ 3 C3 7.6850 61.1840 26.6580 C.ar 1 JUQ -0.0593
16
+ 4 C7 5.0100 60.4760 29.0730 C.ar 1 JUQ 0.0757
17
+ 5 C8 5.2220 61.5520 29.9560 C.ar 1 JUQ -0.0406
18
+ 6 C9 6.2230 62.5000 29.7450 C.ar 1 JUQ -0.0765
19
+ 7 C10 7.0350 62.3940 28.6260 C.ar 1 JUQ -0.0701
20
+ 8 C12 4.0400 58.1560 29.6550 C.ar 1 JUQ 0.1529
21
+ 9 C13 3.1660 57.1810 29.1710 C.ar 1 JUQ 0.0466
22
+ 10 C15 4.2000 55.5720 30.3840 C.ar 1 JUQ 0.1574
23
+ 11 C16 4.3440 54.1770 30.7920 C.2 1 JUQ 0.1678
24
+ 12 C19 3.2290 51.8870 31.2540 C.3 1 JUQ 0.0324
25
+ 13 C20 2.0390 51.2960 31.9790 C.2 1 JUQ 0.0405
26
+ 14 C27 6.8230 58.1590 31.9700 C.3 1 JUQ 0.0638
27
+ 15 C30 1.1260 60.9880 27.1610 C.3 1 JUQ -0.0477
28
+ 16 C31 2.4580 60.6950 26.5570 C.3 1 JUQ -0.0477
29
+ 17 C4 6.8590 61.3180 27.7560 C.ar 1 JUQ -0.0278
30
+ 18 C5 5.8470 60.3630 27.9700 C.ar 1 JUQ 0.0118
31
+ 19 C6 5.6720 59.3270 27.0660 C.ar 1 JUQ -0.0541
32
+ 20 N11 3.9650 59.5220 29.2670 N.pl3 1 JUQ -0.2455
33
+ 21 N14 3.2220 55.8850 29.5210 N.ar 1 JUQ -0.2748
34
+ 22 C17 3.1880 53.2330 30.5750 C.3 1 JUQ 0.0538
35
+ 23 C18 3.2980 51.9850 29.7270 C.3 1 JUQ -0.0161
36
+ 24 O21 2.1390 50.6120 33.0090 O.co2 1 JUQ -0.5686
37
+ 25 O22 0.8620 51.5540 31.3520 O.co2 1 JUQ -0.5686
38
+ 26 O23 5.4140 53.8300 31.3140 O.2 1 JUQ -0.3701
39
+ 27 N24 5.1020 56.4020 30.9370 N.ar 1 JUQ -0.2339
40
+ 28 C25 4.9950 57.6830 30.5350 C.ar 1 JUQ 0.2147
41
+ 29 O26 5.8660 58.6270 31.0070 O.3 1 JUQ -0.2966
42
+ 30 C28 2.6220 60.1200 29.1260 C.3 1 JUQ 0.0509
43
+ 31 C29 2.0260 59.9480 27.7850 C.3 1 JUQ -0.0166
44
+ 32 H1 6.3530 58.3865 25.2499 H 1 JUQ 0.0587
45
+ 33 H2 8.1775 60.0276 24.9170 H 1 JUQ 0.0613
46
+ 34 H3 8.4743 61.9072 26.4874 H 1 JUQ 0.0595
47
+ 35 H4 4.5861 61.6467 30.8288 H 1 JUQ 0.0483
48
+ 36 H5 6.3649 63.3119 30.4491 H 1 JUQ 0.0577
49
+ 37 H6 7.7978 63.1388 28.4296 H 1 JUQ 0.0479
50
+ 38 H7 2.3967 57.4876 28.4715 H 1 JUQ 0.0809
51
+ 39 H8 4.1360 51.6028 31.8076 H 1 JUQ 0.0495
52
+ 40 H9 7.4690 58.9935 32.2804 H 1 JUQ 0.0585
53
+ 41 H10 7.4388 57.3665 31.5197 H 1 JUQ 0.0585
54
+ 42 H11 6.2943 57.7586 32.8476 H 1 JUQ 0.0585
55
+ 43 H12 0.2067 60.6795 26.6416 H 1 JUQ 0.0269
56
+ 44 H13 0.9535 61.9454 27.6744 H 1 JUQ 0.0269
57
+ 45 H14 3.2657 61.4387 26.6235 H 1 JUQ 0.0269
58
+ 46 H15 2.5190 60.1728 25.5908 H 1 JUQ 0.0269
59
+ 47 H16 4.8784 58.6065 27.2277 H 1 JUQ 0.0629
60
+ 48 H17 2.2526 53.8112 30.5481 H 1 JUQ 0.0545
61
+ 49 H18 2.4453 51.6576 29.1141 H 1 JUQ 0.0315
62
+ 50 H19 4.2368 51.7562 29.2013 H 1 JUQ 0.0315
63
+ 51 H20 2.6992 61.1972 29.3347 H 1 JUQ 0.0575
64
+ 52 H21 1.9549 59.6504 29.8639 H 1 JUQ 0.0575
65
+ 53 H22 1.7609 58.8859 27.6773 H 1 JUQ 0.0324
66
+ @<TRIPOS>BOND
67
+ 1 1 2 ar
68
+ 2 19 1 ar
69
+ 3 3 2 ar
70
+ 4 17 3 ar
71
+ 5 4 5 ar
72
+ 6 4 18 ar
73
+ 7 20 4 1
74
+ 8 5 6 ar
75
+ 9 6 7 ar
76
+ 10 17 7 ar
77
+ 11 8 9 ar
78
+ 12 20 8 1
79
+ 13 8 28 ar
80
+ 14 9 21 ar
81
+ 15 10 11 1
82
+ 16 21 10 ar
83
+ 17 27 10 ar
84
+ 18 11 22 1
85
+ 19 11 26 2
86
+ 20 12 13 1
87
+ 21 22 12 1
88
+ 22 23 12 1
89
+ 23 13 24 ar
90
+ 24 13 25 ar
91
+ 25 29 14 1
92
+ 26 16 15 1
93
+ 27 31 15 1
94
+ 28 31 16 1
95
+ 29 18 17 ar
96
+ 30 18 19 ar
97
+ 31 30 20 1
98
+ 32 22 23 1
99
+ 33 28 27 ar
100
+ 34 28 29 1
101
+ 35 30 31 1
102
+ 36 1 32 1
103
+ 37 2 33 1
104
+ 38 3 34 1
105
+ 39 5 35 1
106
+ 40 6 36 1
107
+ 41 7 37 1
108
+ 42 9 38 1
109
+ 43 12 39 1
110
+ 44 14 40 1
111
+ 45 14 41 1
112
+ 46 14 42 1
113
+ 47 15 43 1
114
+ 48 15 44 1
115
+ 49 16 45 1
116
+ 50 16 46 1
117
+ 51 19 47 1
118
+ 52 22 48 1
119
+ 53 23 49 1
120
+ 54 23 50 1
121
+ 55 30 51 1
122
+ 56 30 52 1
123
+ 57 31 53 1
124
+ @<TRIPOS>SUBSTRUCTURE
125
+ 1 JUQ 1
126
+
6r7d/6r7d_ligand.sdf ADDED
@@ -0,0 +1,118 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6r7d_ligand
2
+ -I-interpret-
3
+
4
+ 54 58 0 0 0 0 0 0 0 0999 V2000
5
+ 6.4980 59.1970 25.9550 C 0 0 0 0 0
6
+ 7.5120 60.1260 25.7670 C 0 0 0 0 0
7
+ 7.6850 61.1840 26.6580 C 0 0 0 0 0
8
+ 5.0100 60.4760 29.0730 C 0 0 0 0 0
9
+ 5.2220 61.5520 29.9560 C 0 0 0 0 0
10
+ 6.2230 62.5000 29.7450 C 0 0 0 0 0
11
+ 7.0350 62.3940 28.6260 C 0 0 0 0 0
12
+ 4.0400 58.1560 29.6550 C 0 0 0 0 0
13
+ 3.1660 57.1810 29.1710 C 0 0 0 0 0
14
+ 4.2000 55.5720 30.3840 C 0 0 0 0 0
15
+ 4.3440 54.1770 30.7920 C 0 0 0 0 0
16
+ 3.2290 51.8870 31.2540 C 0 0 0 0 0
17
+ 2.0390 51.2960 31.9790 C 0 0 0 0 0
18
+ 6.8230 58.1590 31.9700 C 0 0 0 0 0
19
+ 1.1260 60.9880 27.1610 C 0 0 0 0 0
20
+ 2.4580 60.6950 26.5570 C 0 0 0 0 0
21
+ 6.8590 61.3180 27.7560 C 0 0 0 0 0
22
+ 5.8470 60.3630 27.9700 C 0 0 0 0 0
23
+ 5.6720 59.3270 27.0660 C 0 0 0 0 0
24
+ 3.9650 59.5220 29.2670 N 0 0 0 0 0
25
+ 3.2220 55.8850 29.5210 N 0 0 0 0 0
26
+ 3.1880 53.2330 30.5750 C 0 0 0 0 0
27
+ 3.2980 51.9850 29.7270 C 0 0 0 0 0
28
+ 2.1390 50.6120 33.0090 O 0 0 0 0 0
29
+ 0.8620 51.5540 31.3520 O 0 0 0 0 0
30
+ 5.4140 53.8300 31.3140 O 0 0 0 0 0
31
+ 5.1020 56.4020 30.9370 N 0 0 0 0 0
32
+ 4.9950 57.6830 30.5350 C 0 0 0 0 0
33
+ 5.8660 58.6270 31.0070 O 0 0 0 0 0
34
+ 2.6220 60.1200 29.1260 C 0 0 0 0 0
35
+ 2.0260 59.9480 27.7850 C 0 0 0 0 0
36
+ 6.3521 58.3820 25.2460 H 0 0 0 0 0
37
+ 8.1811 60.0270 24.9123 H 0 0 0 0 0
38
+ 8.4787 61.9112 26.4864 H 0 0 0 0 0
39
+ 4.5826 61.6473 30.8336 H 0 0 0 0 0
40
+ 6.3656 63.3164 30.4530 H 0 0 0 0 0
41
+ 7.8020 63.1429 28.4285 H 0 0 0 0 0
42
+ 2.3925 57.4893 28.4676 H 0 0 0 0 0
43
+ 3.8451 51.4332 32.0303 H 0 0 0 0 0
44
+ 6.2979 57.7625 32.8390 H 0 0 0 0 0
45
+ 7.4325 57.3738 31.5226 H 0 0 0 0 0
46
+ 7.4624 58.9867 32.2767 H 0 0 0 0 0
47
+ 0.0880 61.0863 26.8432 H 0 0 0 0 0
48
+ 0.5411 61.8544 27.4698 H 0 0 0 0 0
49
+ 3.3302 61.2469 26.2067 H 0 0 0 0 0
50
+ 2.8729 60.4715 25.5741 H 0 0 0 0 0
51
+ 4.8740 58.6025 27.2286 H 0 0 0 0 0
52
+ 2.5105 54.0865 30.5487 H 0 0 0 0 0
53
+ 2.8237 51.5406 28.8519 H 0 0 0 0 0
54
+ 3.9006 51.5999 28.9044 H 0 0 0 0 0
55
+ 1.0252 52.1006 30.5798 H 0 0 0 0 0
56
+ 2.7250 61.1912 29.2993 H 0 0 0 0 0
57
+ 1.9675 59.6170 29.8379 H 0 0 0 0 0
58
+ 1.9488 58.8928 28.0472 H 0 0 0 0 0
59
+ 1 2 4 0 0 0
60
+ 19 1 4 0 0 0
61
+ 3 2 4 0 0 0
62
+ 17 3 4 0 0 0
63
+ 4 5 4 0 0 0
64
+ 4 18 4 0 0 0
65
+ 20 4 1 0 0 0
66
+ 5 6 4 0 0 0
67
+ 6 7 4 0 0 0
68
+ 17 7 4 0 0 0
69
+ 8 9 4 0 0 0
70
+ 20 8 1 0 0 0
71
+ 8 28 4 0 0 0
72
+ 9 21 4 0 0 0
73
+ 10 11 1 0 0 0
74
+ 21 10 4 0 0 0
75
+ 27 10 4 0 0 0
76
+ 11 22 1 0 0 0
77
+ 11 26 2 0 0 0
78
+ 12 13 1 0 0 0
79
+ 22 12 1 0 0 0
80
+ 23 12 1 0 0 0
81
+ 13 24 2 0 0 0
82
+ 13 25 1 0 0 0
83
+ 29 14 1 0 0 0
84
+ 16 15 1 0 0 0
85
+ 31 15 1 0 0 0
86
+ 31 16 1 0 0 0
87
+ 18 17 4 0 0 0
88
+ 18 19 4 0 0 0
89
+ 30 20 1 0 0 0
90
+ 22 23 1 0 0 0
91
+ 28 27 4 0 0 0
92
+ 28 29 1 0 0 0
93
+ 30 31 1 0 0 0
94
+ 1 32 1 0 0 0
95
+ 2 33 1 0 0 0
96
+ 3 34 1 0 0 0
97
+ 5 35 1 0 0 0
98
+ 6 36 1 0 0 0
99
+ 7 37 1 0 0 0
100
+ 9 38 1 0 0 0
101
+ 12 39 1 0 0 0
102
+ 14 40 1 0 0 0
103
+ 14 41 1 0 0 0
104
+ 14 42 1 0 0 0
105
+ 15 43 1 0 0 0
106
+ 15 44 1 0 0 0
107
+ 16 45 1 0 0 0
108
+ 16 46 1 0 0 0
109
+ 19 47 1 0 0 0
110
+ 22 48 1 0 0 0
111
+ 23 49 1 0 0 0
112
+ 23 50 1 0 0 0
113
+ 25 51 1 0 0 0
114
+ 30 52 1 0 0 0
115
+ 30 53 1 0 0 0
116
+ 31 54 1 0 0 0
117
+ M END
118
+ $$$$
6r7d/6r7d_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6r7d/6r7d_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6r7d/6r7d_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6r7d/6r7d_rdkit_ligand.pdb ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6r7d_ligand
2
+ HETATM 1 C1 UNL 1 -4.104 1.800 2.529 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -5.154 2.468 1.959 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -5.295 2.394 0.595 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -2.484 0.295 -0.426 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -2.649 0.258 -1.785 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -3.698 0.930 -2.348 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -4.594 1.643 -1.580 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -0.131 0.132 0.183 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 0.090 1.465 0.553 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 2.360 1.373 0.154 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 3.710 1.969 0.115 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 6.096 1.347 0.566 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 6.848 0.151 0.990 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 2.114 -2.551 -0.998 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 -2.130 -3.080 -1.436 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 -2.205 -4.033 -0.282 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 -4.433 1.685 -0.202 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 -3.353 0.993 0.352 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 -3.241 1.092 1.740 1.00 0.00 C
21
+ HETATM 20 N1 UNL 1 -1.422 -0.457 0.197 1.00 0.00 N
22
+ HETATM 21 N2 UNL 1 1.291 2.050 0.535 1.00 0.00 N
23
+ HETATM 22 C20 UNL 1 4.875 1.183 -0.315 1.00 0.00 C
24
+ HETATM 23 C21 UNL 1 6.098 1.805 -0.848 1.00 0.00 C
25
+ HETATM 24 O1 UNL 1 6.935 -0.823 0.219 1.00 0.00 O
26
+ HETATM 25 O2 UNL 1 7.473 0.063 2.227 1.00 0.00 O
27
+ HETATM 26 O3 UNL 1 3.801 3.170 0.466 1.00 0.00 O
28
+ HETATM 27 N3 UNL 1 2.214 0.093 -0.212 1.00 0.00 N
29
+ HETATM 28 C22 UNL 1 1.021 -0.526 -0.205 1.00 0.00 C
30
+ HETATM 29 O4 UNL 1 0.974 -1.827 -0.592 1.00 0.00 O
31
+ HETATM 30 C23 UNL 1 -1.799 -1.698 0.784 1.00 0.00 C
32
+ HETATM 31 C24 UNL 1 -2.621 -2.593 -0.135 1.00 0.00 C
33
+ HETATM 32 H1 UNL 1 -3.950 1.829 3.606 1.00 0.00 H
34
+ HETATM 33 H2 UNL 1 -5.834 3.026 2.587 1.00 0.00 H
35
+ HETATM 34 H3 UNL 1 -6.126 2.923 0.140 1.00 0.00 H
36
+ HETATM 35 H4 UNL 1 -1.972 -0.284 -2.400 1.00 0.00 H
37
+ HETATM 36 H5 UNL 1 -3.885 0.941 -3.422 1.00 0.00 H
38
+ HETATM 37 H6 UNL 1 -5.430 2.179 -2.006 1.00 0.00 H
39
+ HETATM 38 H7 UNL 1 -0.732 2.091 0.875 1.00 0.00 H
40
+ HETATM 39 H8 UNL 1 6.082 2.166 1.338 1.00 0.00 H
41
+ HETATM 40 H9 UNL 1 2.083 -3.610 -0.690 1.00 0.00 H
42
+ HETATM 41 H10 UNL 1 3.049 -2.114 -0.561 1.00 0.00 H
43
+ HETATM 42 H11 UNL 1 2.151 -2.524 -2.118 1.00 0.00 H
44
+ HETATM 43 H12 UNL 1 -2.892 -3.287 -2.252 1.00 0.00 H
45
+ HETATM 44 H13 UNL 1 -1.155 -2.819 -1.873 1.00 0.00 H
46
+ HETATM 45 H14 UNL 1 -2.969 -4.838 -0.309 1.00 0.00 H
47
+ HETATM 46 H15 UNL 1 -1.230 -4.377 0.095 1.00 0.00 H
48
+ HETATM 47 H16 UNL 1 -2.412 0.608 2.238 1.00 0.00 H
49
+ HETATM 48 H17 UNL 1 4.664 0.134 -0.600 1.00 0.00 H
50
+ HETATM 49 H18 UNL 1 6.709 1.188 -1.544 1.00 0.00 H
51
+ HETATM 50 H19 UNL 1 6.150 2.888 -1.068 1.00 0.00 H
52
+ HETATM 51 H20 UNL 1 8.223 -0.578 2.384 1.00 0.00 H
53
+ HETATM 52 H21 UNL 1 -2.435 -1.542 1.670 1.00 0.00 H
54
+ HETATM 53 H22 UNL 1 -0.930 -2.282 1.174 1.00 0.00 H
55
+ HETATM 54 H23 UNL 1 -3.746 -2.490 -0.064 1.00 0.00 H
56
+ CONECT 1 2 2 19 32
57
+ CONECT 2 3 33
58
+ CONECT 3 17 17 34
59
+ CONECT 4 5 5 18 20
60
+ CONECT 5 6 35
61
+ CONECT 6 7 7 36
62
+ CONECT 7 17 37
63
+ CONECT 8 9 9 20 28
64
+ CONECT 9 21 38
65
+ CONECT 10 11 21 21 27
66
+ CONECT 11 22 26 26
67
+ CONECT 12 13 22 23 39
68
+ CONECT 13 24 24 25
69
+ CONECT 14 29 40 41 42
70
+ CONECT 15 16 31 43 44
71
+ CONECT 16 31 45 46
72
+ CONECT 17 18
73
+ CONECT 18 19 19
74
+ CONECT 19 47
75
+ CONECT 20 30
76
+ CONECT 22 23 48
77
+ CONECT 23 49 50
78
+ CONECT 25 51
79
+ CONECT 27 28 28
80
+ CONECT 28 29
81
+ CONECT 30 31 52 53
82
+ CONECT 31 54
83
+ END
6rnu/6rnu_ligand.mol2 ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:10:22 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6rnu_ligand
7
+ 27 28 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 35.6180 12.8300 -15.7820 C.ar 1 KBH 0.0111
14
+ 2 C2 35.1890 12.0570 -16.8500 C.ar 1 KBH -0.0478
15
+ 3 C3 33.8530 12.0260 -17.2040 C.ar 1 KBH -0.0499
16
+ 4 C7 29.3930 11.3340 -16.9860 C.ar 1 KBH -0.0267
17
+ 5 C8 28.8550 12.3240 -17.7720 C.ar 1 KBH 0.1336
18
+ 6 C9 29.5600 13.4210 -18.1740 C.ar 1 KBH -0.0267
19
+ 7 C10 30.8690 13.5480 -17.7500 C.ar 1 KBH -0.0548
20
+ 8 C11 33.3330 13.5220 -15.4100 C.ar 1 KBH 0.0952
21
+ 9 C12 34.6770 13.5500 -15.0520 C.ar 1 KBH -0.0233
22
+ 10 F 27.5710 12.2010 -18.1770 F 1 KBH -0.1824
23
+ 11 C6 30.7130 11.4590 -16.5930 C.ar 1 KBH -0.0548
24
+ 12 C5 31.4640 12.5860 -16.9340 C.ar 1 KBH -0.0182
25
+ 13 C4 32.8790 12.7310 -16.4860 C.ar 1 KBH 0.0065
26
+ 14 C 37.0630 12.8850 -15.4150 C.2 1 KBH 0.0623
27
+ 15 O 37.3220 13.6270 -14.3770 O.co2 1 KBH -0.5609
28
+ 16 O1 37.9220 12.2590 -16.0360 O.co2 1 KBH -0.5609
29
+ 17 S 32.2560 14.5040 -14.3810 S.o2 1 KBH -0.0124
30
+ 18 O3 31.0420 14.7970 -15.0650 O.2 1 KBH -0.1721
31
+ 19 O2 33.0080 15.5900 -13.8520 O.2 1 KBH -0.1721
32
+ 20 H1 35.9075 11.4718 -17.4124 H 1 KBH 0.0649
33
+ 21 H2 33.5503 11.4384 -18.0631 H 1 KBH 0.0624
34
+ 22 H3 28.7996 10.4791 -16.6825 H 1 KBH 0.0607
35
+ 23 H4 29.1053 14.1727 -18.8090 H 1 KBH 0.0607
36
+ 24 H5 31.4452 14.4130 -18.0579 H 1 KBH 0.0619
37
+ 25 H6 34.9938 14.1373 -14.1977 H 1 KBH 0.0668
38
+ 26 H7 31.1726 10.6688 -16.0104 H 1 KBH 0.0619
39
+ 27 H8 31.9917 13.9376 -13.5902 H 1 KBH 0.2152
40
+ @<TRIPOS>BOND
41
+ 1 2 1 ar
42
+ 2 9 1 ar
43
+ 3 1 14 1
44
+ 4 3 2 ar
45
+ 5 13 3 ar
46
+ 6 4 5 ar
47
+ 7 11 4 ar
48
+ 8 6 5 ar
49
+ 9 5 10 1
50
+ 10 7 6 ar
51
+ 11 12 7 ar
52
+ 12 8 9 ar
53
+ 13 13 8 ar
54
+ 14 8 17 1
55
+ 15 12 11 ar
56
+ 16 12 13 1
57
+ 17 14 15 ar
58
+ 18 14 16 ar
59
+ 19 17 18 2
60
+ 20 17 19 2
61
+ 21 2 20 1
62
+ 22 3 21 1
63
+ 23 4 22 1
64
+ 24 6 23 1
65
+ 25 7 24 1
66
+ 26 9 25 1
67
+ 27 11 26 1
68
+ 28 17 27 1
69
+ @<TRIPOS>SUBSTRUCTURE
70
+ 1 KBH 1
71
+
6rnu/6rnu_ligand.sdf ADDED
@@ -0,0 +1,63 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6rnu_ligand
2
+ -I-interpret-
3
+
4
+ 28 29 0 0 0 0 0 0 0 0999 V2000
5
+ 35.6180 12.8300 -15.7820 C 0 0 0 0 0
6
+ 35.1890 12.0570 -16.8500 C 0 0 0 0 0
7
+ 33.8530 12.0260 -17.2040 C 0 0 0 0 0
8
+ 29.3930 11.3340 -16.9860 C 0 0 0 0 0
9
+ 28.8550 12.3240 -17.7720 C 0 0 0 0 0
10
+ 29.5600 13.4210 -18.1740 C 0 0 0 0 0
11
+ 30.8690 13.5480 -17.7500 C 0 0 0 0 0
12
+ 33.3330 13.5220 -15.4100 C 0 0 0 0 0
13
+ 34.6770 13.5500 -15.0520 C 0 0 0 0 0
14
+ 27.5710 12.2010 -18.1770 F 0 0 0 0 0
15
+ 30.7130 11.4590 -16.5930 C 0 0 0 0 0
16
+ 31.4640 12.5860 -16.9340 C 0 0 0 0 0
17
+ 32.8790 12.7310 -16.4860 C 0 0 0 0 0
18
+ 37.0630 12.8850 -15.4150 C 0 0 0 0 0
19
+ 37.3220 13.6270 -14.3770 O 0 0 0 0 0
20
+ 37.9220 12.2590 -16.0360 O 0 0 0 0 0
21
+ 32.2560 14.5040 -14.3810 S 0 0 0 0 0
22
+ 31.0420 14.7970 -15.0650 O 0 0 0 0 0
23
+ 33.0080 15.5900 -13.8520 O 0 0 0 0 0
24
+ 35.9115 11.4685 -17.4155 H 0 0 0 0 0
25
+ 33.5486 11.4351 -18.0679 H 0 0 0 0 0
26
+ 28.7964 10.4744 -16.6808 H 0 0 0 0 0
27
+ 29.1028 14.1769 -18.8125 H 0 0 0 0 0
28
+ 31.4484 14.4178 -18.0596 H 0 0 0 0 0
29
+ 34.9956 14.1405 -14.1930 H 0 0 0 0 0
30
+ 31.1751 10.6644 -16.0072 H 0 0 0 0 0
31
+ 36.5073 14.0188 -14.0538 H 0 0 0 0 0
32
+ 31.8187 13.8493 -13.3090 H 0 0 0 0 0
33
+ 2 1 4 0 0 0
34
+ 9 1 4 0 0 0
35
+ 1 14 1 0 0 0
36
+ 3 2 4 0 0 0
37
+ 13 3 4 0 0 0
38
+ 4 5 4 0 0 0
39
+ 11 4 4 0 0 0
40
+ 6 5 4 0 0 0
41
+ 5 10 1 0 0 0
42
+ 7 6 4 0 0 0
43
+ 12 7 4 0 0 0
44
+ 8 9 4 0 0 0
45
+ 13 8 4 0 0 0
46
+ 8 17 1 0 0 0
47
+ 12 11 4 0 0 0
48
+ 12 13 1 0 0 0
49
+ 14 15 1 0 0 0
50
+ 14 16 2 0 0 0
51
+ 17 18 2 0 0 0
52
+ 17 19 2 0 0 0
53
+ 2 20 1 0 0 0
54
+ 3 21 1 0 0 0
55
+ 4 22 1 0 0 0
56
+ 6 23 1 0 0 0
57
+ 7 24 1 0 0 0
58
+ 9 25 1 0 0 0
59
+ 11 26 1 0 0 0
60
+ 15 27 1 0 0 0
61
+ 17 28 1 0 0 0
62
+ M END
63
+ $$$$
6rnu/6rnu_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6rnu/6rnu_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6rnu/6rnu_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6rnu/6rnu_rdkit_ligand.pdb ADDED
@@ -0,0 +1,45 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6rnu_ligand
2
+ HETATM 1 C1 UNL 1 2.872 0.201 0.230 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 2.381 -1.071 0.063 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 1.034 -1.310 -0.072 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.293 -1.746 0.501 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -4.069 -1.061 -0.417 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -3.480 -0.115 -1.215 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -2.126 0.155 -1.107 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 0.586 1.009 0.123 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 1.966 1.236 0.259 1.00 0.00 C
11
+ HETATM 10 F1 UNL 1 -5.385 -1.369 -0.476 1.00 0.00 F
12
+ HETATM 11 C10 UNL 1 -1.952 -1.455 0.583 1.00 0.00 C
13
+ HETATM 12 C11 UNL 1 -1.313 -0.506 -0.203 1.00 0.00 C
14
+ HETATM 13 C12 UNL 1 0.105 -0.259 -0.044 1.00 0.00 C
15
+ HETATM 14 C13 UNL 1 4.314 0.426 0.371 1.00 0.00 C
16
+ HETATM 15 O1 UNL 1 5.173 -0.653 0.334 1.00 0.00 O
17
+ HETATM 16 O2 UNL 1 4.803 1.567 0.525 1.00 0.00 O
18
+ HETATM 17 S1 UNL 1 -0.527 2.351 0.186 1.00 0.00 S
19
+ HETATM 18 O3 UNL 1 0.159 3.430 1.029 1.00 0.00 O
20
+ HETATM 19 O4 UNL 1 -1.807 2.014 0.863 1.00 0.00 O
21
+ HETATM 20 H1 UNL 1 3.082 -1.888 0.039 1.00 0.00 H
22
+ HETATM 21 H2 UNL 1 0.629 -2.303 -0.205 1.00 0.00 H
23
+ HETATM 22 H3 UNL 1 -3.757 -2.498 1.136 1.00 0.00 H
24
+ HETATM 23 H4 UNL 1 -4.113 0.408 -1.927 1.00 0.00 H
25
+ HETATM 24 H5 UNL 1 -1.707 0.904 -1.760 1.00 0.00 H
26
+ HETATM 25 H6 UNL 1 2.313 2.251 0.389 1.00 0.00 H
27
+ HETATM 26 H7 UNL 1 -1.359 -1.995 1.302 1.00 0.00 H
28
+ HETATM 27 H8 UNL 1 6.146 -0.632 0.544 1.00 0.00 H
29
+ HETATM 28 H9 UNL 1 -0.675 2.910 -1.050 1.00 0.00 H
30
+ CONECT 1 2 2 9 14
31
+ CONECT 2 3 20
32
+ CONECT 3 13 13 21
33
+ CONECT 4 5 5 11 22
34
+ CONECT 5 6 10
35
+ CONECT 6 7 7 23
36
+ CONECT 7 12 24
37
+ CONECT 8 9 9 13 17
38
+ CONECT 9 25
39
+ CONECT 11 12 12 26
40
+ CONECT 12 13
41
+ CONECT 14 15 16 16
42
+ CONECT 15 27
43
+ CONECT 17 18 18 19 19
44
+ CONECT 17 28
45
+ END
6rot/6rot_ligand.mol2 ADDED
@@ -0,0 +1,134 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:49 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6rot_ligand
7
+ 58 60 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C3 13.1730 -9.0040 22.4760 C.ar 1 KDQ -0.0510
14
+ 2 C5 11.4820 -10.0430 23.8240 C.ar 1 KDQ -0.0615
15
+ 3 C6 11.5550 -11.1690 23.0280 C.ar 1 KDQ -0.0640
16
+ 4 C21 20.8910 -15.3680 25.2860 C.ar 1 KDQ -0.0587
17
+ 5 C9 17.7390 -11.3690 20.8310 C.3 1 KDQ 0.1337
18
+ 6 C10 18.5940 -11.2770 19.5620 C.3 1 KDQ -0.0104
19
+ 7 C11 19.8650 -12.0360 19.9240 C.3 1 KDQ -0.0281
20
+ 8 C8 12.4390 -12.4610 21.0680 C.3 1 KDQ 0.0760
21
+ 9 C2 13.2430 -10.1300 21.6600 C.ar 1 KDQ -0.0162
22
+ 10 C7 12.4220 -11.2330 21.9400 C.ar 1 KDQ -0.0135
23
+ 11 C16 19.7400 -14.8680 25.8800 C.ar 1 KDQ -0.0204
24
+ 12 C15 18.5910 -15.7800 26.2180 C.3 1 KDQ 0.1180
25
+ 13 C13 17.5210 -13.1900 22.4590 C.2 1 KDQ 0.1994
26
+ 14 C12 19.3880 -13.1750 20.7920 C.3 1 KDQ 0.0369
27
+ 15 N1 18.1760 -12.6330 21.4300 N.am 1 KDQ -0.2504
28
+ 16 C20 21.8990 -14.5130 24.8680 C.ar 1 KDQ -0.0685
29
+ 17 C19 21.7720 -13.1510 25.0450 C.ar 1 KDQ -0.0687
30
+ 18 C18 20.6450 -12.6440 25.6590 C.ar 1 KDQ -0.0685
31
+ 19 C17 19.6370 -13.4970 26.0790 C.ar 1 KDQ -0.0587
32
+ 20 O4 18.5970 -17.0700 23.9440 O.2 1 KDQ -0.1532
33
+ 21 S 17.6870 -16.3550 24.7870 S.o2 1 KDQ 0.0508
34
+ 22 O3 16.4940 -17.0060 25.2350 O.2 1 KDQ -0.1532
35
+ 23 N2 17.2020 -15.0350 23.9480 N.am 1 KDQ -0.2311
36
+ 24 C14 18.1280 -14.4480 22.9920 C.3 1 KDQ 0.1157
37
+ 25 O2 16.4880 -12.7140 22.9240 O.2 1 KDQ -0.3949
38
+ 26 C 16.2490 -11.4090 20.5020 C.2 1 KDQ 0.2035
39
+ 27 O 15.7450 -12.4020 19.9730 O.2 1 KDQ -0.3944
40
+ 28 N 15.5590 -10.3020 20.7910 N.am 1 KDQ -0.2749
41
+ 29 C1 14.1500 -10.1470 20.4520 C.3 1 KDQ 0.0623
42
+ 30 O1 13.2730 -13.4600 21.5930 O.3 1 KDQ -0.3837
43
+ 31 C4 12.2980 -8.9760 23.5390 C.ar 1 KDQ 0.0264
44
+ 32 CL 12.2430 -7.5630 24.5490 Cl 1 KDQ -0.0789
45
+ 33 H1 13.8078 -8.1487 22.2744 H 1 KDQ 0.0543
46
+ 34 H2 10.7924 -10.0021 24.6594 H 1 KDQ 0.0548
47
+ 35 H3 10.9243 -12.0209 23.2547 H 1 KDQ 0.0539
48
+ 36 H4 21.0025 -16.4373 25.1477 H 1 KDQ 0.0557
49
+ 37 H5 17.9413 -10.5221 21.5032 H 1 KDQ 0.0802
50
+ 38 H6 18.8200 -10.2288 19.3169 H 1 KDQ 0.0313
51
+ 39 H7 18.0838 -11.7509 18.7105 H 1 KDQ 0.0313
52
+ 40 H8 20.5602 -11.3887 20.4787 H 1 KDQ 0.0287
53
+ 41 H9 20.3615 -12.4175 19.0196 H 1 KDQ 0.0287
54
+ 42 H10 12.8025 -12.1828 20.0678 H 1 KDQ 0.0707
55
+ 43 H11 11.4155 -12.8564 20.9893 H 1 KDQ 0.0707
56
+ 44 H12 17.8952 -15.2345 26.8724 H 1 KDQ 0.0682
57
+ 45 H13 18.9878 -16.6553 26.7531 H 1 KDQ 0.0682
58
+ 46 H14 20.1447 -13.4395 21.5453 H 1 KDQ 0.0524
59
+ 47 H15 19.1505 -14.0605 20.1842 H 1 KDQ 0.0524
60
+ 48 H16 22.7900 -14.9162 24.4005 H 1 KDQ 0.0599
61
+ 49 H17 22.5537 -12.4821 24.7034 H 1 KDQ 0.0559
62
+ 50 H18 20.5480 -11.5754 25.8132 H 1 KDQ 0.0599
63
+ 51 H19 18.7591 -13.0903 26.5678 H 1 KDQ 0.0557
64
+ 52 H20 16.2930 -14.6427 24.0892 H 1 KDQ 0.1700
65
+ 53 H21 19.0811 -14.2184 23.4909 H 1 KDQ 0.0717
66
+ 54 H22 18.3066 -15.1531 22.1668 H 1 KDQ 0.0717
67
+ 55 H23 16.0270 -9.5514 21.2575 H 1 KDQ 0.1876
68
+ 56 H24 14.0241 -9.1995 19.9075 H 1 KDQ 0.0668
69
+ 57 H25 13.8527 -10.9846 19.8039 H 1 KDQ 0.0668
70
+ 58 H26 12.9621 -13.7096 22.4553 H 1 KDQ 0.2124
71
+ @<TRIPOS>BOND
72
+ 1 9 1 ar
73
+ 2 1 31 ar
74
+ 3 3 2 ar
75
+ 4 31 2 ar
76
+ 5 10 3 ar
77
+ 6 11 4 ar
78
+ 7 4 16 ar
79
+ 8 5 6 1
80
+ 9 5 15 1
81
+ 10 26 5 1
82
+ 11 6 7 1
83
+ 12 14 7 1
84
+ 13 10 8 1
85
+ 14 8 30 1
86
+ 15 9 10 ar
87
+ 16 29 9 1
88
+ 17 12 11 1
89
+ 18 11 19 ar
90
+ 19 21 12 1
91
+ 20 15 13 am
92
+ 21 13 24 1
93
+ 22 13 25 2
94
+ 23 15 14 1
95
+ 24 16 17 ar
96
+ 25 18 17 ar
97
+ 26 19 18 ar
98
+ 27 21 20 2
99
+ 28 21 22 2
100
+ 29 23 21 am
101
+ 30 24 23 1
102
+ 31 26 27 2
103
+ 32 28 26 am
104
+ 33 28 29 1
105
+ 34 31 32 1
106
+ 35 1 33 1
107
+ 36 2 34 1
108
+ 37 3 35 1
109
+ 38 4 36 1
110
+ 39 5 37 1
111
+ 40 6 38 1
112
+ 41 6 39 1
113
+ 42 7 40 1
114
+ 43 7 41 1
115
+ 44 8 42 1
116
+ 45 8 43 1
117
+ 46 12 44 1
118
+ 47 12 45 1
119
+ 48 14 46 1
120
+ 49 14 47 1
121
+ 50 16 48 1
122
+ 51 17 49 1
123
+ 52 18 50 1
124
+ 53 19 51 1
125
+ 54 23 52 1
126
+ 55 24 53 1
127
+ 56 24 54 1
128
+ 57 28 55 1
129
+ 58 29 56 1
130
+ 59 29 57 1
131
+ 60 30 58 1
132
+ @<TRIPOS>SUBSTRUCTURE
133
+ 1 KDQ 1
134
+
6rot/6rot_ligand.sdf ADDED
@@ -0,0 +1,124 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6rot_ligand
2
+ -I-interpret-
3
+
4
+ 58 60 0 0 0 0 0 0 0 0999 V2000
5
+ 13.1730 -9.0040 22.4760 C 0 0 0 0 0
6
+ 11.4820 -10.0430 23.8240 C 0 0 0 0 0
7
+ 11.5550 -11.1690 23.0280 C 0 0 0 0 0
8
+ 20.8910 -15.3680 25.2860 C 0 0 0 0 0
9
+ 17.7390 -11.3690 20.8310 C 0 0 0 0 0
10
+ 18.5940 -11.2770 19.5620 C 0 0 0 0 0
11
+ 19.8650 -12.0360 19.9240 C 0 0 0 0 0
12
+ 12.4390 -12.4610 21.0680 C 0 0 0 0 0
13
+ 13.2430 -10.1300 21.6600 C 0 0 0 0 0
14
+ 12.4220 -11.2330 21.9400 C 0 0 0 0 0
15
+ 19.7400 -14.8680 25.8800 C 0 0 0 0 0
16
+ 18.5910 -15.7800 26.2180 C 0 0 0 0 0
17
+ 17.5210 -13.1900 22.4590 C 0 0 0 0 0
18
+ 19.3880 -13.1750 20.7920 C 0 0 0 0 0
19
+ 18.1760 -12.6330 21.4300 N 0 0 0 0 0
20
+ 21.8990 -14.5130 24.8680 C 0 0 0 0 0
21
+ 21.7720 -13.1510 25.0450 C 0 0 0 0 0
22
+ 20.6450 -12.6440 25.6590 C 0 0 0 0 0
23
+ 19.6370 -13.4970 26.0790 C 0 0 0 0 0
24
+ 18.5970 -17.0700 23.9440 O 0 0 0 0 0
25
+ 17.6870 -16.3550 24.7870 S 0 0 0 0 0
26
+ 16.4940 -17.0060 25.2350 O 0 0 0 0 0
27
+ 17.2020 -15.0350 23.9480 N 0 0 0 0 0
28
+ 18.1280 -14.4480 22.9920 C 0 0 0 0 0
29
+ 16.4880 -12.7140 22.9240 O 0 0 0 0 0
30
+ 16.2490 -11.4090 20.5020 C 0 0 0 0 0
31
+ 15.7450 -12.4020 19.9730 O 0 0 0 0 0
32
+ 15.5590 -10.3020 20.7910 N 0 0 0 0 0
33
+ 14.1500 -10.1470 20.4520 C 0 0 0 0 0
34
+ 13.2730 -13.4600 21.5930 O 0 0 0 0 0
35
+ 12.2980 -8.9760 23.5390 C 0 0 0 0 0
36
+ 12.2430 -7.5630 24.5490 Cl 0 0 0 0 0
37
+ 13.8113 -8.1440 22.2733 H 0 0 0 0 0
38
+ 10.7886 -10.0019 24.6640 H 0 0 0 0 0
39
+ 10.9208 -12.0257 23.2560 H 0 0 0 0 0
40
+ 21.0032 -16.4433 25.1470 H 0 0 0 0 0
41
+ 17.8637 -10.5093 21.4893 H 0 0 0 0 0
42
+ 18.7950 -10.2460 19.2710 H 0 0 0 0 0
43
+ 18.0919 -11.6997 18.6918 H 0 0 0 0 0
44
+ 20.5871 -11.4029 20.4397 H 0 0 0 0 0
45
+ 20.3965 -12.3894 19.0404 H 0 0 0 0 0
46
+ 12.8179 -12.1790 20.0857 H 0 0 0 0 0
47
+ 11.4245 -12.8557 21.0115 H 0 0 0 0 0
48
+ 17.8957 -15.2133 26.8373 H 0 0 0 0 0
49
+ 19.0056 -16.6565 26.7160 H 0 0 0 0 0
50
+ 20.1376 -13.4911 21.5175 H 0 0 0 0 0
51
+ 19.1908 -14.0825 20.2213 H 0 0 0 0 0
52
+ 22.7949 -14.9184 24.3979 H 0 0 0 0 0
53
+ 22.5580 -12.4784 24.7016 H 0 0 0 0 0
54
+ 20.5474 -11.5695 25.8141 H 0 0 0 0 0
55
+ 18.7542 -13.0881 26.5705 H 0 0 0 0 0
56
+ 16.2749 -14.6349 24.0920 H 0 0 0 0 0
57
+ 19.0773 -14.2267 23.4797 H 0 0 0 0 0
58
+ 18.3151 -15.1466 22.1765 H 0 0 0 0 0
59
+ 16.0363 -9.5364 21.2669 H 0 0 0 0 0
60
+ 14.0372 -9.1903 19.9420 H 0 0 0 0 0
61
+ 13.8634 -11.0000 19.8369 H 0 0 0 0 0
62
+ 13.2588 -14.2247 21.0128 H 0 0 0 0 0
63
+ 9 1 4 0 0 0
64
+ 1 31 4 0 0 0
65
+ 3 2 4 0 0 0
66
+ 31 2 4 0 0 0
67
+ 10 3 4 0 0 0
68
+ 11 4 4 0 0 0
69
+ 4 16 4 0 0 0
70
+ 5 6 1 0 0 0
71
+ 5 15 1 0 0 0
72
+ 26 5 1 0 0 0
73
+ 6 7 1 0 0 0
74
+ 14 7 1 0 0 0
75
+ 10 8 1 0 0 0
76
+ 8 30 1 0 0 0
77
+ 9 10 4 0 0 0
78
+ 29 9 1 0 0 0
79
+ 12 11 1 0 0 0
80
+ 11 19 4 0 0 0
81
+ 21 12 1 0 0 0
82
+ 15 13 1 0 0 0
83
+ 13 24 1 0 0 0
84
+ 13 25 2 0 0 0
85
+ 15 14 1 0 0 0
86
+ 16 17 4 0 0 0
87
+ 18 17 4 0 0 0
88
+ 19 18 4 0 0 0
89
+ 21 20 2 0 0 0
90
+ 21 22 2 0 0 0
91
+ 23 21 1 0 0 0
92
+ 24 23 1 0 0 0
93
+ 26 27 2 0 0 0
94
+ 28 26 1 0 0 0
95
+ 28 29 1 0 0 0
96
+ 31 32 1 0 0 0
97
+ 1 33 1 0 0 0
98
+ 2 34 1 0 0 0
99
+ 3 35 1 0 0 0
100
+ 4 36 1 0 0 0
101
+ 5 37 1 0 0 0
102
+ 6 38 1 0 0 0
103
+ 6 39 1 0 0 0
104
+ 7 40 1 0 0 0
105
+ 7 41 1 0 0 0
106
+ 8 42 1 0 0 0
107
+ 8 43 1 0 0 0
108
+ 12 44 1 0 0 0
109
+ 12 45 1 0 0 0
110
+ 14 46 1 0 0 0
111
+ 14 47 1 0 0 0
112
+ 16 48 1 0 0 0
113
+ 17 49 1 0 0 0
114
+ 18 50 1 0 0 0
115
+ 19 51 1 0 0 0
116
+ 23 52 1 0 0 0
117
+ 24 53 1 0 0 0
118
+ 24 54 1 0 0 0
119
+ 28 55 1 0 0 0
120
+ 29 56 1 0 0 0
121
+ 29 57 1 0 0 0
122
+ 30 58 1 0 0 0
123
+ M END
124
+ $$$$
6rot/6rot_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6rot/6rot_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6rot/6rot_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6rot/6rot_rdkit_ligand.pdb ADDED
@@ -0,0 +1,86 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6rot_ligand
2
+ HETATM 1 C1 UNL 1 -5.446 1.484 0.840 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -5.976 -0.160 2.443 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -5.651 -1.138 1.558 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 6.695 -0.598 0.234 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -0.723 1.302 -0.884 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -0.456 1.591 -2.337 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -0.101 0.174 -2.823 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -4.991 -1.965 -0.683 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -5.107 0.475 -0.078 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 -5.207 -0.841 0.265 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 5.562 -0.280 0.950 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 4.958 -1.343 1.781 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 0.710 0.116 0.819 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 0.962 -0.126 -1.726 1.00 0.00 C
16
+ HETATM 15 N1 UNL 1 0.362 0.404 -0.522 1.00 0.00 N
17
+ HETATM 16 C15 UNL 1 7.289 0.373 -0.531 1.00 0.00 C
18
+ HETATM 17 C16 UNL 1 6.812 1.660 -0.626 1.00 0.00 C
19
+ HETATM 18 C17 UNL 1 5.672 1.945 0.106 1.00 0.00 C
20
+ HETATM 19 C18 UNL 1 5.055 0.985 0.885 1.00 0.00 C
21
+ HETATM 20 O1 UNL 1 4.581 -2.909 -0.381 1.00 0.00 O
22
+ HETATM 21 S1 UNL 1 3.870 -2.314 0.789 1.00 0.00 S
23
+ HETATM 22 O2 UNL 1 3.188 -3.378 1.607 1.00 0.00 O
24
+ HETATM 23 N2 UNL 1 2.599 -1.300 0.181 1.00 0.00 N
25
+ HETATM 24 C19 UNL 1 1.815 -0.754 1.262 1.00 0.00 C
26
+ HETATM 25 O3 UNL 1 0.001 0.659 1.764 1.00 0.00 O
27
+ HETATM 26 C20 UNL 1 -2.060 0.617 -0.816 1.00 0.00 C
28
+ HETATM 27 O4 UNL 1 -2.160 -0.533 -0.369 1.00 0.00 O
29
+ HETATM 28 N3 UNL 1 -3.192 1.312 -1.273 1.00 0.00 N
30
+ HETATM 29 C21 UNL 1 -4.550 0.938 -1.349 1.00 0.00 C
31
+ HETATM 30 O5 UNL 1 -6.149 -2.131 -1.485 1.00 0.00 O
32
+ HETATM 31 C22 UNL 1 -5.882 1.174 2.106 1.00 0.00 C
33
+ HETATM 32 CL1 UNL 1 -6.307 2.420 3.257 1.00 0.00 CL
34
+ HETATM 33 H1 UNL 1 -5.371 2.527 0.572 1.00 0.00 H
35
+ HETATM 34 H2 UNL 1 -6.322 -0.438 3.448 1.00 0.00 H
36
+ HETATM 35 H3 UNL 1 -5.736 -2.193 1.854 1.00 0.00 H
37
+ HETATM 36 H4 UNL 1 7.106 -1.616 0.284 1.00 0.00 H
38
+ HETATM 37 H5 UNL 1 -0.713 2.222 -0.263 1.00 0.00 H
39
+ HETATM 38 H6 UNL 1 -1.336 1.980 -2.874 1.00 0.00 H
40
+ HETATM 39 H7 UNL 1 0.459 2.187 -2.459 1.00 0.00 H
41
+ HETATM 40 H8 UNL 1 -0.929 -0.503 -2.622 1.00 0.00 H
42
+ HETATM 41 H9 UNL 1 0.330 0.157 -3.820 1.00 0.00 H
43
+ HETATM 42 H10 UNL 1 -4.127 -1.844 -1.350 1.00 0.00 H
44
+ HETATM 43 H11 UNL 1 -4.863 -2.892 -0.103 1.00 0.00 H
45
+ HETATM 44 H12 UNL 1 5.741 -1.964 2.248 1.00 0.00 H
46
+ HETATM 45 H13 UNL 1 4.327 -0.824 2.543 1.00 0.00 H
47
+ HETATM 46 H14 UNL 1 1.834 0.485 -2.085 1.00 0.00 H
48
+ HETATM 47 H15 UNL 1 1.173 -1.190 -1.701 1.00 0.00 H
49
+ HETATM 48 H16 UNL 1 8.185 0.122 -1.097 1.00 0.00 H
50
+ HETATM 49 H17 UNL 1 7.313 2.415 -1.249 1.00 0.00 H
51
+ HETATM 50 H18 UNL 1 5.268 2.949 0.056 1.00 0.00 H
52
+ HETATM 51 H19 UNL 1 4.172 1.308 1.425 1.00 0.00 H
53
+ HETATM 52 H20 UNL 1 3.029 -0.524 -0.399 1.00 0.00 H
54
+ HETATM 53 H21 UNL 1 1.430 -1.613 1.886 1.00 0.00 H
55
+ HETATM 54 H22 UNL 1 2.485 -0.212 1.936 1.00 0.00 H
56
+ HETATM 55 H23 UNL 1 -2.981 2.317 -1.634 1.00 0.00 H
57
+ HETATM 56 H24 UNL 1 -4.751 0.206 -2.183 1.00 0.00 H
58
+ HETATM 57 H25 UNL 1 -5.167 1.840 -1.639 1.00 0.00 H
59
+ HETATM 58 H26 UNL 1 -6.737 -2.766 -1.009 1.00 0.00 H
60
+ CONECT 1 9 9 31 33
61
+ CONECT 2 3 31 31 34
62
+ CONECT 3 10 10 35
63
+ CONECT 4 11 11 16 36
64
+ CONECT 5 6 15 26 37
65
+ CONECT 6 7 38 39
66
+ CONECT 7 14 40 41
67
+ CONECT 8 10 30 42 43
68
+ CONECT 9 10 29
69
+ CONECT 11 12 19
70
+ CONECT 12 21 44 45
71
+ CONECT 13 15 24 25 25
72
+ CONECT 14 15 46 47
73
+ CONECT 16 17 17 48
74
+ CONECT 17 18 49
75
+ CONECT 18 19 19 50
76
+ CONECT 19 51
77
+ CONECT 20 21 21
78
+ CONECT 21 22 22 23
79
+ CONECT 23 24 52
80
+ CONECT 24 53 54
81
+ CONECT 26 27 27 28
82
+ CONECT 28 29 55
83
+ CONECT 29 56 57
84
+ CONECT 30 58
85
+ CONECT 31 32
86
+ END
6rpg/6rpg_ligand.mol2 ADDED
@@ -0,0 +1,277 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:16:48 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6rpg_ligand
7
+ 128 133 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 -1.7520 -28.1000 -5.3090 N.4 1 KDW 0.2375
14
+ 2 N3 4.0090 -32.4150 -8.5050 N.1 1 KDW -0.3237
15
+ 3 C4 -2.1700 -26.7080 -5.3710 C.3 1 KDW -0.0077
16
+ 4 C5 -2.3950 -26.2270 -6.7780 C.ar 1 KDW 0.0135
17
+ 5 C6 -1.5280 -26.5930 -7.8000 C.ar 1 KDW 0.0855
18
+ 6 C7 0.6030 -27.4780 -8.3490 C.3 1 KDW 0.1087
19
+ 7 C8 1.7090 -28.2530 -7.7070 C.ar 1 KDW 0.0249
20
+ 8 C10 3.7620 -29.5710 -6.4810 C.ar 1 KDW 0.0390
21
+ 9 C13 3.6460 -31.4000 -8.1310 C.1 1 KDW 0.1083
22
+ 10 C15 -2.8200 -25.3620 -9.3720 C.ar 1 KDW 0.0798
23
+ 11 C1 -4.8170 -30.2230 -3.4770 C.2 1 KDW 0.1730
24
+ 12 C11 3.2070 -30.1260 -7.6230 C.ar 1 KDW 0.1167
25
+ 13 C12 2.1670 -29.4460 -8.2430 C.ar 1 KDW -0.0039
26
+ 14 C14 -1.7420 -26.1710 -9.0920 C.ar 1 KDW -0.0168
27
+ 15 C16 -2.2000 -25.0740 -11.6450 C.3 1 KDW 0.0984
28
+ 16 C2 -4.1270 -28.6490 -5.2040 C.3 1 KDW 0.0707
29
+ 17 C3 -2.7480 -28.9530 -4.6700 C.3 1 KDW -0.0120
30
+ 18 C9 2.3300 -27.8030 -6.5580 C.ar 1 KDW 0.0233
31
+ 19 N2 3.3370 -28.4310 -5.9450 N.ar 1 KDW -0.2921
32
+ 20 O1 -0.4660 -27.3560 -7.4200 O.3 1 KDW -0.3146
33
+ 21 O2 -3.1430 -24.8870 -10.6050 O.3 1 KDW -0.3176
34
+ 22 O3 -1.4880 -25.6910 -21.0270 O.3 1 KDW -0.3176
35
+ 23 N -5.1350 -29.3420 -4.4220 N.am 1 KDW -0.2821
36
+ 24 C -5.4890 -30.0400 -2.1520 C.3 1 KDW 0.0256
37
+ 25 O -4.0120 -31.1240 -3.6780 O.2 1 KDW -0.3974
38
+ 26 C17 -2.7510 -24.4820 -12.9100 C.ar 1 KDW -0.0115
39
+ 27 C18 -3.3500 -23.2310 -12.8890 C.ar 1 KDW -0.0649
40
+ 28 C19 -3.8270 -22.6600 -14.0470 C.ar 1 KDW -0.0755
41
+ 29 C20 -3.7180 -23.3300 -15.2450 C.ar 1 KDW -0.0689
42
+ 30 C21 -3.1260 -24.5870 -15.2860 C.ar 1 KDW -0.0272
43
+ 31 C22 -2.6380 -25.1800 -14.1150 C.ar 1 KDW -0.0344
44
+ 32 C23 -2.0050 -26.5450 -14.1420 C.3 1 KDW -0.0328
45
+ 33 C24 -3.0230 -25.2920 -16.5950 C.ar 1 KDW -0.0272
46
+ 34 C25 -4.0000 -26.2240 -16.9140 C.ar 1 KDW -0.0689
47
+ 35 C26 -3.9590 -26.8790 -18.1240 C.ar 1 KDW -0.0755
48
+ 36 C27 -2.9540 -26.6060 -19.0230 C.ar 1 KDW -0.0649
49
+ 37 C28 -1.9680 -25.6770 -18.7260 C.ar 1 KDW -0.0115
50
+ 38 C29 -1.9820 -25.0150 -17.4950 C.ar 1 KDW -0.0344
51
+ 39 C30 -0.8780 -24.0550 -17.1400 C.3 1 KDW -0.0328
52
+ 40 C31 -0.9200 -25.3800 -19.7590 C.3 1 KDW 0.0984
53
+ 41 C32 -0.8360 -25.2190 -22.1230 C.ar 1 KDW 0.0798
54
+ 42 C33 0.4860 -24.8510 -22.1110 C.ar 1 KDW -0.0168
55
+ 43 C34 1.0750 -24.3830 -23.2600 C.ar 1 KDW 0.0855
56
+ 44 C35 0.3510 -24.2740 -24.4420 C.ar 1 KDW 0.0135
57
+ 45 C36 0.9950 -23.7450 -25.6970 C.3 1 KDW -0.0077
58
+ 46 C37 0.1900 -21.4530 -25.5970 C.3 1 KDW -0.0120
59
+ 47 C38 -0.5610 -21.5090 -26.9070 C.3 1 KDW 0.0707
60
+ 48 C39 0.9850 -19.8550 -27.8170 C.2 1 KDW 0.1730
61
+ 49 C40 0.7280 -18.7110 -28.7470 C.3 1 KDW 0.0256
62
+ 50 C41 -0.9800 -24.6570 -24.4250 C.ar 1 KDW -0.0702
63
+ 51 C42 -1.5980 -25.1300 -23.2780 C.ar 1 KDW -0.0336
64
+ 52 C43 -3.0460 -25.5250 -23.2880 C.3 1 KDW -0.0397
65
+ 53 C44 2.7670 -22.9370 -22.4540 C.3 1 KDW 0.1087
66
+ 54 C45 4.2580 -22.9550 -22.3920 C.ar 1 KDW 0.0249
67
+ 55 C46 4.9890 -23.9840 -22.9560 C.ar 1 KDW 0.0233
68
+ 56 C47 6.9850 -23.0740 -22.3430 C.ar 1 KDW 0.0390
69
+ 57 C48 6.3570 -21.9880 -21.7480 C.ar 1 KDW 0.1167
70
+ 58 C49 4.9710 -21.9390 -21.7770 C.ar 1 KDW -0.0039
71
+ 59 C50 7.1050 -20.9300 -21.1250 C.1 1 KDW 0.1083
72
+ 60 C51 -3.6970 -24.9610 -8.3820 C.ar 1 KDW -0.0336
73
+ 61 C52 -3.4680 -25.4130 -7.0930 C.ar 1 KDW -0.0702
74
+ 62 C53 -4.8470 -24.0480 -8.6890 C.3 1 KDW -0.0397
75
+ 63 N4 1.3570 -22.3320 -25.6270 N.4 1 KDW 0.2375
76
+ 64 N5 0.2190 -20.9290 -27.9860 N.am 1 KDW -0.2821
77
+ 65 N6 6.3220 -24.0610 -22.9430 N.ar 1 KDW -0.2921
78
+ 66 N7 7.6700 -20.0770 -20.6210 N.1 1 KDW -0.3237
79
+ 67 O4 1.8500 -19.8050 -26.9500 O.2 1 KDW -0.3974
80
+ 68 O5 2.3750 -23.9920 -23.3240 O.3 1 KDW -0.3146
81
+ 69 H1 -0.8931 -28.1568 -4.7845 H 1 KDW 0.2024
82
+ 70 H2 -1.5953 -28.4328 -6.2475 H 1 KDW 0.2024
83
+ 71 H3 -1.3896 -26.0862 -4.9080 H 1 KDW 0.0933
84
+ 72 H4 -3.1086 -26.5979 -4.8081 H 1 KDW 0.0933
85
+ 73 H5 0.2537 -28.0068 -9.2481 H 1 KDW 0.0790
86
+ 74 H6 0.9657 -26.4781 -8.6294 H 1 KDW 0.0790
87
+ 75 H7 4.5828 -30.0918 -6.0012 H 1 KDW 0.0868
88
+ 76 H8 1.7151 -29.8470 -9.1430 H 1 KDW 0.0775
89
+ 77 H9 -1.0664 -26.4735 -9.8839 H 1 KDW 0.0429
90
+ 78 H10 -2.0169 -26.1490 -11.7891 H 1 KDW 0.0757
91
+ 79 H11 -1.2564 -24.5732 -11.3829 H 1 KDW 0.0757
92
+ 80 H12 -4.1910 -28.9782 -6.2516 H 1 KDW 0.0573
93
+ 81 H13 -4.3067 -27.5652 -5.1485 H 1 KDW 0.0573
94
+ 82 H14 -2.7333 -28.7758 -3.5845 H 1 KDW 0.0834
95
+ 83 H15 -2.5057 -30.0066 -4.8729 H 1 KDW 0.0834
96
+ 84 H16 1.9753 -26.8754 -6.1235 H 1 KDW 0.0830
97
+ 85 H17 -6.1004 -29.1508 -4.5995 H 1 KDW 0.1853
98
+ 86 H18 -5.1491 -30.8223 -1.4574 H 1 KDW 0.0467
99
+ 87 H19 -6.5791 -30.1123 -2.2806 H 1 KDW 0.0467
100
+ 88 H20 -5.2326 -29.0510 -1.7443 H 1 KDW 0.0467
101
+ 89 H21 -3.4435 -22.6972 -11.9502 H 1 KDW 0.0533
102
+ 90 H22 -4.2897 -21.6802 -14.0158 H 1 KDW 0.0542
103
+ 91 H23 -4.0936 -22.8775 -16.1556 H 1 KDW 0.0539
104
+ 92 H24 -1.6915 -26.8239 -13.1252 H 1 KDW 0.0379
105
+ 93 H25 -1.1273 -26.5291 -14.8049 H 1 KDW 0.0379
106
+ 94 H26 -2.7334 -27.2797 -14.5156 H 1 KDW 0.0379
107
+ 95 H27 -4.7963 -26.4365 -16.2098 H 1 KDW 0.0539
108
+ 96 H28 -4.7199 -27.6112 -18.3690 H 1 KDW 0.0542
109
+ 97 H29 -2.9325 -27.1234 -19.9753 H 1 KDW 0.0533
110
+ 98 H30 -1.0630 -23.6374 -16.1393 H 1 KDW 0.0379
111
+ 99 H31 -0.8495 -23.2398 -17.8780 H 1 KDW 0.0379
112
+ 100 H32 0.0851 -24.5864 -17.1432 H 1 KDW 0.0379
113
+ 101 H33 -0.6414 -24.3166 -19.7200 H 1 KDW 0.0757
114
+ 102 H34 -0.0284 -25.9994 -19.5819 H 1 KDW 0.0757
115
+ 103 H35 1.0638 -24.9295 -21.1972 H 1 KDW 0.0429
116
+ 104 H36 0.2910 -23.8810 -26.5312 H 1 KDW 0.0933
117
+ 105 H37 1.9083 -24.3272 -25.8893 H 1 KDW 0.0933
118
+ 106 H38 -0.4795 -21.7709 -24.7842 H 1 KDW 0.0834
119
+ 107 H39 0.5218 -20.4200 -25.4159 H 1 KDW 0.0834
120
+ 108 H40 -1.5027 -20.9499 -26.8047 H 1 KDW 0.0573
121
+ 109 H41 -0.7824 -22.5590 -27.1489 H 1 KDW 0.0573
122
+ 110 H42 1.4171 -17.8862 -28.5129 H 1 KDW 0.0467
123
+ 111 H43 -0.3099 -18.3669 -28.6270 H 1 KDW 0.0467
124
+ 112 H44 0.8879 -19.0390 -29.7847 H 1 KDW 0.0467
125
+ 113 H45 -1.5577 -24.5844 -25.3394 H 1 KDW 0.0443
126
+ 114 H46 -3.3387 -25.8705 -22.2855 H 1 KDW 0.0347
127
+ 115 H47 -3.1998 -26.3363 -24.0148 H 1 KDW 0.0347
128
+ 116 H48 -3.6607 -24.6578 -23.5709 H 1 KDW 0.0347
129
+ 117 H49 2.4168 -21.9719 -22.8487 H 1 KDW 0.0790
130
+ 118 H50 2.3451 -23.0978 -21.4510 H 1 KDW 0.0790
131
+ 119 H51 4.4422 -24.7836 -23.4424 H 1 KDW 0.0830
132
+ 120 H52 8.0677 -23.1208 -22.3180 H 1 KDW 0.0868
133
+ 121 H53 4.4471 -21.1076 -21.3195 H 1 KDW 0.0775
134
+ 122 H54 -4.1521 -25.1192 -6.3052 H 1 KDW 0.0443
135
+ 123 H55 -4.8495 -23.8099 -9.7629 H 1 KDW 0.0347
136
+ 124 H56 -4.7436 -23.1198 -8.1079 H 1 KDW 0.0347
137
+ 125 H57 -5.7912 -24.5448 -8.4215 H 1 KDW 0.0347
138
+ 126 H58 1.9141 -22.1012 -26.4347 H 1 KDW 0.2024
139
+ 127 H59 1.8981 -22.1785 -24.7905 H 1 KDW 0.2024
140
+ 128 H60 0.1786 -21.3534 -28.8906 H 1 KDW 0.1853
141
+ @<TRIPOS>BOND
142
+ 1 3 1 1
143
+ 2 1 17 1
144
+ 3 9 2 3
145
+ 4 4 3 1
146
+ 5 5 4 ar
147
+ 6 4 61 ar
148
+ 7 14 5 ar
149
+ 8 5 20 1
150
+ 9 6 7 1
151
+ 10 20 6 1
152
+ 11 7 13 ar
153
+ 12 7 18 ar
154
+ 13 12 8 ar
155
+ 14 19 8 ar
156
+ 15 12 9 1
157
+ 16 10 14 ar
158
+ 17 21 10 1
159
+ 18 10 60 ar
160
+ 19 23 11 am
161
+ 20 11 24 1
162
+ 21 11 25 2
163
+ 22 13 12 ar
164
+ 23 15 21 1
165
+ 24 26 15 1
166
+ 25 17 16 1
167
+ 26 16 23 1
168
+ 27 18 19 ar
169
+ 28 22 40 1
170
+ 29 41 22 1
171
+ 30 26 27 ar
172
+ 31 31 26 ar
173
+ 32 28 27 ar
174
+ 33 29 28 ar
175
+ 34 30 29 ar
176
+ 35 30 31 ar
177
+ 36 33 30 1
178
+ 37 31 32 1
179
+ 38 33 34 ar
180
+ 39 38 33 ar
181
+ 40 35 34 ar
182
+ 41 36 35 ar
183
+ 42 37 36 ar
184
+ 43 37 38 ar
185
+ 44 40 37 1
186
+ 45 38 39 1
187
+ 46 42 41 ar
188
+ 47 41 51 ar
189
+ 48 43 42 ar
190
+ 49 43 44 ar
191
+ 50 68 43 1
192
+ 51 44 45 1
193
+ 52 44 50 ar
194
+ 53 45 63 1
195
+ 54 46 47 1
196
+ 55 63 46 1
197
+ 56 47 64 1
198
+ 57 48 49 1
199
+ 58 64 48 am
200
+ 59 48 67 2
201
+ 60 50 51 ar
202
+ 61 51 52 1
203
+ 62 54 53 1
204
+ 63 53 68 1
205
+ 64 55 54 ar
206
+ 65 54 58 ar
207
+ 66 65 55 ar
208
+ 67 56 57 ar
209
+ 68 56 65 ar
210
+ 69 57 58 ar
211
+ 70 57 59 1
212
+ 71 59 66 3
213
+ 72 60 61 ar
214
+ 73 60 62 1
215
+ 74 1 69 1
216
+ 75 1 70 1
217
+ 76 3 71 1
218
+ 77 3 72 1
219
+ 78 6 73 1
220
+ 79 6 74 1
221
+ 80 8 75 1
222
+ 81 13 76 1
223
+ 82 14 77 1
224
+ 83 15 78 1
225
+ 84 15 79 1
226
+ 85 16 80 1
227
+ 86 16 81 1
228
+ 87 17 82 1
229
+ 88 17 83 1
230
+ 89 18 84 1
231
+ 90 23 85 1
232
+ 91 24 86 1
233
+ 92 24 87 1
234
+ 93 24 88 1
235
+ 94 27 89 1
236
+ 95 28 90 1
237
+ 96 29 91 1
238
+ 97 32 92 1
239
+ 98 32 93 1
240
+ 99 32 94 1
241
+ 100 34 95 1
242
+ 101 35 96 1
243
+ 102 36 97 1
244
+ 103 39 98 1
245
+ 104 39 99 1
246
+ 105 39 100 1
247
+ 106 40 101 1
248
+ 107 40 102 1
249
+ 108 42 103 1
250
+ 109 45 104 1
251
+ 110 45 105 1
252
+ 111 46 106 1
253
+ 112 46 107 1
254
+ 113 47 108 1
255
+ 114 47 109 1
256
+ 115 49 110 1
257
+ 116 49 111 1
258
+ 117 49 112 1
259
+ 118 50 113 1
260
+ 119 52 114 1
261
+ 120 52 115 1
262
+ 121 52 116 1
263
+ 122 53 117 1
264
+ 123 53 118 1
265
+ 124 55 119 1
266
+ 125 56 120 1
267
+ 126 58 121 1
268
+ 127 61 122 1
269
+ 128 62 123 1
270
+ 129 62 124 1
271
+ 130 62 125 1
272
+ 131 63 126 1
273
+ 132 63 127 1
274
+ 133 64 128 1
275
+ @<TRIPOS>SUBSTRUCTURE
276
+ 1 KDW 1
277
+
6rpg/6rpg_ligand.sdf ADDED
@@ -0,0 +1,267 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6rpg_ligand
2
+ -I-interpret-
3
+
4
+ 128133 0 0 0 0 0 0 0 0999 V2000
5
+ -1.7520 -28.1000 -5.3090 N 0 3 0 0 0
6
+ 4.0090 -32.4150 -8.5050 N 0 0 0 0 0
7
+ -2.1700 -26.7080 -5.3710 C 0 0 0 0 0
8
+ -2.3950 -26.2270 -6.7780 C 0 0 0 0 0
9
+ -1.5280 -26.5930 -7.8000 C 0 0 0 0 0
10
+ 0.6030 -27.4780 -8.3490 C 0 0 0 0 0
11
+ 1.7090 -28.2530 -7.7070 C 0 0 0 0 0
12
+ 3.7620 -29.5710 -6.4810 C 0 0 0 0 0
13
+ 3.6460 -31.4000 -8.1310 C 0 0 0 0 0
14
+ -2.8200 -25.3620 -9.3720 C 0 0 0 0 0
15
+ -4.8170 -30.2230 -3.4770 C 0 0 0 0 0
16
+ 3.2070 -30.1260 -7.6230 C 0 0 0 0 0
17
+ 2.1670 -29.4460 -8.2430 C 0 0 0 0 0
18
+ -1.7420 -26.1710 -9.0920 C 0 0 0 0 0
19
+ -2.2000 -25.0740 -11.6450 C 0 0 0 0 0
20
+ -4.1270 -28.6490 -5.2040 C 0 0 0 0 0
21
+ -2.7480 -28.9530 -4.6700 C 0 0 0 0 0
22
+ 2.3300 -27.8030 -6.5580 C 0 0 0 0 0
23
+ 3.3370 -28.4310 -5.9450 N 0 0 0 0 0
24
+ -0.4660 -27.3560 -7.4200 O 0 0 0 0 0
25
+ -3.1430 -24.8870 -10.6050 O 0 0 0 0 0
26
+ -1.4880 -25.6910 -21.0270 O 0 0 0 0 0
27
+ -5.1350 -29.3420 -4.4220 N 0 0 0 0 0
28
+ -5.4890 -30.0400 -2.1520 C 0 0 0 0 0
29
+ -4.0120 -31.1240 -3.6780 O 0 0 0 0 0
30
+ -2.7510 -24.4820 -12.9100 C 0 0 0 0 0
31
+ -3.3500 -23.2310 -12.8890 C 0 0 0 0 0
32
+ -3.8270 -22.6600 -14.0470 C 0 0 0 0 0
33
+ -3.7180 -23.3300 -15.2450 C 0 0 0 0 0
34
+ -3.1260 -24.5870 -15.2860 C 0 0 0 0 0
35
+ -2.6380 -25.1800 -14.1150 C 0 0 0 0 0
36
+ -2.0050 -26.5450 -14.1420 C 0 0 0 0 0
37
+ -3.0230 -25.2920 -16.5950 C 0 0 0 0 0
38
+ -4.0000 -26.2240 -16.9140 C 0 0 0 0 0
39
+ -3.9590 -26.8790 -18.1240 C 0 0 0 0 0
40
+ -2.9540 -26.6060 -19.0230 C 0 0 0 0 0
41
+ -1.9680 -25.6770 -18.7260 C 0 0 0 0 0
42
+ -1.9820 -25.0150 -17.4950 C 0 0 0 0 0
43
+ -0.8780 -24.0550 -17.1400 C 0 0 0 0 0
44
+ -0.9200 -25.3800 -19.7590 C 0 0 0 0 0
45
+ -0.8360 -25.2190 -22.1230 C 0 0 0 0 0
46
+ 0.4860 -24.8510 -22.1110 C 0 0 0 0 0
47
+ 1.0750 -24.3830 -23.2600 C 0 0 0 0 0
48
+ 0.3510 -24.2740 -24.4420 C 0 0 0 0 0
49
+ 0.9950 -23.7450 -25.6970 C 0 0 0 0 0
50
+ 0.1900 -21.4530 -25.5970 C 0 0 0 0 0
51
+ -0.5610 -21.5090 -26.9070 C 0 0 0 0 0
52
+ 0.9850 -19.8550 -27.8170 C 0 0 0 0 0
53
+ 0.7280 -18.7110 -28.7470 C 0 0 0 0 0
54
+ -0.9800 -24.6570 -24.4250 C 0 0 0 0 0
55
+ -1.5980 -25.1300 -23.2780 C 0 0 0 0 0
56
+ -3.0460 -25.5250 -23.2880 C 0 0 0 0 0
57
+ 2.7670 -22.9370 -22.4540 C 0 0 0 0 0
58
+ 4.2580 -22.9550 -22.3920 C 0 0 0 0 0
59
+ 4.9890 -23.9840 -22.9560 C 0 0 0 0 0
60
+ 6.9850 -23.0740 -22.3430 C 0 0 0 0 0
61
+ 6.3570 -21.9880 -21.7480 C 0 0 0 0 0
62
+ 4.9710 -21.9390 -21.7770 C 0 0 0 0 0
63
+ 7.1050 -20.9300 -21.1250 C 0 0 0 0 0
64
+ -3.6970 -24.9610 -8.3820 C 0 0 0 0 0
65
+ -3.4680 -25.4130 -7.0930 C 0 0 0 0 0
66
+ -4.8470 -24.0480 -8.6890 C 0 0 0 0 0
67
+ 1.3570 -22.3320 -25.6270 N 0 3 0 0 0
68
+ 0.2190 -20.9290 -27.9860 N 0 0 0 0 0
69
+ 6.3220 -24.0610 -22.9430 N 0 0 0 0 0
70
+ 7.6700 -20.0770 -20.6210 N 0 0 0 0 0
71
+ 1.8500 -19.8050 -26.9500 O 0 0 0 0 0
72
+ 2.3750 -23.9920 -23.3240 O 0 0 0 0 0
73
+ -0.8955 -28.1476 -4.7571 H 0 0 0 0 0
74
+ -1.6189 -28.4320 -6.2642 H 0 0 0 0 0
75
+ -1.3758 -26.1020 -4.9349 H 0 0 0 0 0
76
+ -3.1143 -26.6196 -4.8338 H 0 0 0 0 0
77
+ 0.2587 -27.9959 -9.2441 H 0 0 0 0 0
78
+ 0.9608 -26.4887 -8.6342 H 0 0 0 0 0
79
+ 4.5873 -30.0947 -5.9986 H 0 0 0 0 0
80
+ 1.7126 -29.8492 -9.1480 H 0 0 0 0 0
81
+ -1.0627 -26.4752 -9.8883 H 0 0 0 0 0
82
+ -2.0123 -26.1384 -11.7865 H 0 0 0 0 0
83
+ -1.2619 -24.5833 -11.3856 H 0 0 0 0 0
84
+ -4.1888 -28.9829 -6.2398 H 0 0 0 0 0
85
+ -4.3040 -27.5753 -5.1409 H 0 0 0 0 0
86
+ -2.7358 -28.7676 -3.5960 H 0 0 0 0 0
87
+ -2.5088 -29.9953 -4.8810 H 0 0 0 0 0
88
+ 1.9733 -26.8703 -6.1211 H 0 0 0 0 0
89
+ -6.1197 -29.1470 -4.6031 H 0 0 0 0 0
90
+ -6.0601 -30.9360 -1.9089 H 0 0 0 0 0
91
+ -4.7347 -29.8689 -1.3840 H 0 0 0 0 0
92
+ -6.1599 -29.1823 -2.2017 H 0 0 0 0 0
93
+ -3.4440 -22.6942 -11.9450 H 0 0 0 0 0
94
+ -4.2923 -21.6748 -14.0156 H 0 0 0 0 0
95
+ -4.0957 -22.8750 -16.1606 H 0 0 0 0 0
96
+ -0.9786 -26.4753 -13.7819 H 0 0 0 0 0
97
+ -2.5716 -27.2196 -13.5001 H 0 0 0 0 0
98
+ -2.0080 -26.9253 -15.1635 H 0 0 0 0 0
99
+ -4.8007 -26.4377 -16.2059 H 0 0 0 0 0
100
+ -4.7241 -27.6152 -18.3703 H 0 0 0 0 0
101
+ -2.9324 -27.1263 -19.9806 H 0 0 0 0 0
102
+ -1.3039 -23.0723 -16.9374 H 0 0 0 0 0
103
+ -0.3556 -24.4157 -16.2539 H 0 0 0 0 0
104
+ -0.1780 -23.9844 -17.9725 H 0 0 0 0 0
105
+ -0.6210 -24.3327 -19.7160 H 0 0 0 0 0
106
+ -0.0232 -25.9736 -19.5813 H 0 0 0 0 0
107
+ 1.0669 -24.9299 -21.1921 H 0 0 0 0 0
108
+ 0.2701 -23.8540 -26.5037 H 0 0 0 0 0
109
+ 1.9157 -24.3079 -25.8506 H 0 0 0 0 0
110
+ -0.4748 -21.7802 -24.7976 H 0 0 0 0 0
111
+ 0.5261 -20.4298 -25.4291 H 0 0 0 0 0
112
+ -1.4854 -20.9410 -26.8022 H 0 0 0 0 0
113
+ -0.7638 -22.5527 -27.1469 H 0 0 0 0 0
114
+ 0.4442 -17.8314 -28.1692 H 0 0 0 0 0
115
+ 1.6325 -18.4970 -29.3163 H 0 0 0 0 0
116
+ -0.0793 -18.9743 -29.4304 H 0 0 0 0 0
117
+ -1.5609 -24.5840 -25.3444 H 0 0 0 0 0
118
+ -3.1370 -26.5741 -23.0067 H 0 0 0 0 0
119
+ -3.5946 -24.9078 -22.5765 H 0 0 0 0 0
120
+ -3.4542 -25.3789 -24.2880 H 0 0 0 0 0
121
+ 2.4077 -21.9771 -22.8250 H 0 0 0 0 0
122
+ 2.3377 -23.0753 -21.4617 H 0 0 0 0 0
123
+ 4.4392 -24.7881 -23.4451 H 0 0 0 0 0
124
+ 8.0737 -23.1211 -22.3178 H 0 0 0 0 0
125
+ 4.4442 -21.1030 -21.3169 H 0 0 0 0 0
126
+ -4.1559 -25.1176 -6.3008 H 0 0 0 0 0
127
+ -4.4662 -23.1071 -9.0863 H 0 0 0 0 0
128
+ -5.4964 -24.5192 -9.4269 H 0 0 0 0 0
129
+ -5.4111 -23.8567 -7.7761 H 0 0 0 0 0
130
+ 1.8990 -22.1054 -26.4609 H 0 0 0 0 0
131
+ 1.8825 -22.1852 -24.7652 H 0 0 0 0 0
132
+ 0.1778 -21.3619 -28.9087 H 0 0 0 0 0
133
+ 3 1 1 0 0 0
134
+ 1 17 1 0 0 0
135
+ 9 2 3 0 0 0
136
+ 4 3 1 0 0 0
137
+ 5 4 4 0 0 0
138
+ 4 61 4 0 0 0
139
+ 14 5 4 0 0 0
140
+ 5 20 1 0 0 0
141
+ 6 7 1 0 0 0
142
+ 20 6 1 0 0 0
143
+ 7 13 4 0 0 0
144
+ 7 18 4 0 0 0
145
+ 12 8 4 0 0 0
146
+ 19 8 4 0 0 0
147
+ 12 9 1 0 0 0
148
+ 10 14 4 0 0 0
149
+ 21 10 1 0 0 0
150
+ 10 60 4 0 0 0
151
+ 23 11 1 0 0 0
152
+ 11 24 1 0 0 0
153
+ 11 25 2 0 0 0
154
+ 13 12 4 0 0 0
155
+ 15 21 1 0 0 0
156
+ 26 15 1 0 0 0
157
+ 17 16 1 0 0 0
158
+ 16 23 1 0 0 0
159
+ 18 19 4 0 0 0
160
+ 22 40 1 0 0 0
161
+ 41 22 1 0 0 0
162
+ 26 27 4 0 0 0
163
+ 31 26 4 0 0 0
164
+ 28 27 4 0 0 0
165
+ 29 28 4 0 0 0
166
+ 30 29 4 0 0 0
167
+ 30 31 4 0 0 0
168
+ 33 30 1 0 0 0
169
+ 31 32 1 0 0 0
170
+ 33 34 4 0 0 0
171
+ 38 33 4 0 0 0
172
+ 35 34 4 0 0 0
173
+ 36 35 4 0 0 0
174
+ 37 36 4 0 0 0
175
+ 37 38 4 0 0 0
176
+ 40 37 1 0 0 0
177
+ 38 39 1 0 0 0
178
+ 42 41 4 0 0 0
179
+ 41 51 4 0 0 0
180
+ 43 42 4 0 0 0
181
+ 43 44 4 0 0 0
182
+ 68 43 1 0 0 0
183
+ 44 45 1 0 0 0
184
+ 44 50 4 0 0 0
185
+ 45 63 1 0 0 0
186
+ 46 47 1 0 0 0
187
+ 63 46 1 0 0 0
188
+ 47 64 1 0 0 0
189
+ 48 49 1 0 0 0
190
+ 64 48 1 0 0 0
191
+ 48 67 2 0 0 0
192
+ 50 51 4 0 0 0
193
+ 51 52 1 0 0 0
194
+ 54 53 1 0 0 0
195
+ 53 68 1 0 0 0
196
+ 55 54 4 0 0 0
197
+ 54 58 4 0 0 0
198
+ 65 55 4 0 0 0
199
+ 56 57 4 0 0 0
200
+ 56 65 4 0 0 0
201
+ 57 58 4 0 0 0
202
+ 57 59 1 0 0 0
203
+ 59 66 3 0 0 0
204
+ 60 61 4 0 0 0
205
+ 60 62 1 0 0 0
206
+ 1 69 1 0 0 0
207
+ 1 70 1 0 0 0
208
+ 3 71 1 0 0 0
209
+ 3 72 1 0 0 0
210
+ 6 73 1 0 0 0
211
+ 6 74 1 0 0 0
212
+ 8 75 1 0 0 0
213
+ 13 76 1 0 0 0
214
+ 14 77 1 0 0 0
215
+ 15 78 1 0 0 0
216
+ 15 79 1 0 0 0
217
+ 16 80 1 0 0 0
218
+ 16 81 1 0 0 0
219
+ 17 82 1 0 0 0
220
+ 17 83 1 0 0 0
221
+ 18 84 1 0 0 0
222
+ 23 85 1 0 0 0
223
+ 24 86 1 0 0 0
224
+ 24 87 1 0 0 0
225
+ 24 88 1 0 0 0
226
+ 27 89 1 0 0 0
227
+ 28 90 1 0 0 0
228
+ 29 91 1 0 0 0
229
+ 32 92 1 0 0 0
230
+ 32 93 1 0 0 0
231
+ 32 94 1 0 0 0
232
+ 34 95 1 0 0 0
233
+ 35 96 1 0 0 0
234
+ 36 97 1 0 0 0
235
+ 39 98 1 0 0 0
236
+ 39 99 1 0 0 0
237
+ 39100 1 0 0 0
238
+ 40101 1 0 0 0
239
+ 40102 1 0 0 0
240
+ 42103 1 0 0 0
241
+ 45104 1 0 0 0
242
+ 45105 1 0 0 0
243
+ 46106 1 0 0 0
244
+ 46107 1 0 0 0
245
+ 47108 1 0 0 0
246
+ 47109 1 0 0 0
247
+ 49110 1 0 0 0
248
+ 49111 1 0 0 0
249
+ 49112 1 0 0 0
250
+ 50113 1 0 0 0
251
+ 52114 1 0 0 0
252
+ 52115 1 0 0 0
253
+ 52116 1 0 0 0
254
+ 53117 1 0 0 0
255
+ 53118 1 0 0 0
256
+ 55119 1 0 0 0
257
+ 56120 1 0 0 0
258
+ 58121 1 0 0 0
259
+ 61122 1 0 0 0
260
+ 62123 1 0 0 0
261
+ 62124 1 0 0 0
262
+ 62125 1 0 0 0
263
+ 63126 1 0 0 0
264
+ 63127 1 0 0 0
265
+ 64128 1 0 0 0
266
+ M END
267
+ $$$$
6rpg/6rpg_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6rpg/6rpg_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6rpg/6rpg_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6rpg/6rpg_rdkit_ligand.pdb ADDED
@@ -0,0 +1,190 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6rpg_ligand
2
+ HETATM 1 N1 UNL 1 -10.528 2.412 -1.463 1.00 0.00 N1+
3
+ HETATM 2 N2 UNL 1 -12.162 -4.388 2.844 1.00 0.00 N
4
+ HETATM 3 C1 UNL 1 -9.475 2.535 -2.434 1.00 0.00 C
5
+ HETATM 4 C2 UNL 1 -8.180 2.141 -1.773 1.00 0.00 C
6
+ HETATM 5 C3 UNL 1 -7.994 0.821 -1.487 1.00 0.00 C
7
+ HETATM 6 C4 UNL 1 -8.809 -1.465 -1.276 1.00 0.00 C
8
+ HETATM 7 C5 UNL 1 -9.132 -1.542 0.192 1.00 0.00 C
9
+ HETATM 8 C6 UNL 1 -10.017 -1.689 2.829 1.00 0.00 C
10
+ HETATM 9 C7 UNL 1 -11.407 -3.577 2.420 1.00 0.00 C
11
+ HETATM 10 C8 UNL 1 -5.787 1.362 -0.658 1.00 0.00 C
12
+ HETATM 11 C9 UNL 1 -12.855 -0.298 0.813 1.00 0.00 C
13
+ HETATM 12 C10 UNL 1 -10.518 -2.617 1.893 1.00 0.00 C
14
+ HETATM 13 C11 UNL 1 -10.060 -2.510 0.610 1.00 0.00 C
15
+ HETATM 14 C12 UNL 1 -6.759 0.446 -0.920 1.00 0.00 C
16
+ HETATM 15 C13 UNL 1 -4.535 -0.500 0.069 1.00 0.00 C
17
+ HETATM 16 C14 UNL 1 -12.215 0.637 -1.431 1.00 0.00 C
18
+ HETATM 17 C15 UNL 1 -11.758 1.913 -2.060 1.00 0.00 C
19
+ HETATM 18 C16 UNL 1 -8.680 -0.674 1.138 1.00 0.00 C
20
+ HETATM 19 N3 UNL 1 -9.137 -0.774 2.436 1.00 0.00 N
21
+ HETATM 20 O1 UNL 1 -8.974 -0.128 -1.741 1.00 0.00 O
22
+ HETATM 21 O2 UNL 1 -4.558 0.936 -0.084 1.00 0.00 O
23
+ HETATM 22 O3 UNL 1 4.423 -0.705 -1.414 1.00 0.00 O
24
+ HETATM 23 N4 UNL 1 -12.415 0.795 0.014 1.00 0.00 N
25
+ HETATM 24 C17 UNL 1 -13.020 -0.061 2.263 1.00 0.00 C
26
+ HETATM 25 O4 UNL 1 -13.095 -1.411 0.331 1.00 0.00 O
27
+ HETATM 26 C18 UNL 1 -3.313 -1.109 0.559 1.00 0.00 C
28
+ HETATM 27 C19 UNL 1 -3.160 -1.682 1.817 1.00 0.00 C
29
+ HETATM 28 C20 UNL 1 -1.973 -2.275 2.149 1.00 0.00 C
30
+ HETATM 29 C21 UNL 1 -0.896 -2.331 1.268 1.00 0.00 C
31
+ HETATM 30 C22 UNL 1 -1.021 -1.762 -0.001 1.00 0.00 C
32
+ HETATM 31 C23 UNL 1 -2.219 -1.174 -0.314 1.00 0.00 C
33
+ HETATM 32 C24 UNL 1 -2.380 -0.575 -1.654 1.00 0.00 C
34
+ HETATM 33 C25 UNL 1 0.063 -1.674 -0.955 1.00 0.00 C
35
+ HETATM 34 C26 UNL 1 0.007 -2.303 -2.184 1.00 0.00 C
36
+ HETATM 35 C27 UNL 1 0.980 -2.098 -3.166 1.00 0.00 C
37
+ HETATM 36 C28 UNL 1 2.045 -1.234 -2.894 1.00 0.00 C
38
+ HETATM 37 C29 UNL 1 2.109 -0.618 -1.688 1.00 0.00 C
39
+ HETATM 38 C30 UNL 1 1.130 -0.838 -0.737 1.00 0.00 C
40
+ HETATM 39 C31 UNL 1 1.227 -0.130 0.558 1.00 0.00 C
41
+ HETATM 40 C32 UNL 1 3.278 0.187 -1.287 1.00 0.00 C
42
+ HETATM 41 C33 UNL 1 5.689 -0.526 -1.025 1.00 0.00 C
43
+ HETATM 42 C34 UNL 1 6.274 0.574 -0.459 1.00 0.00 C
44
+ HETATM 43 C35 UNL 1 7.627 0.645 -0.099 1.00 0.00 C
45
+ HETATM 44 C36 UNL 1 8.453 -0.491 -0.332 1.00 0.00 C
46
+ HETATM 45 C37 UNL 1 9.870 -0.396 -0.000 1.00 0.00 C
47
+ HETATM 46 C38 UNL 1 10.358 -1.794 1.915 1.00 0.00 C
48
+ HETATM 47 C39 UNL 1 11.646 -1.870 2.694 1.00 0.00 C
49
+ HETATM 48 C40 UNL 1 13.163 -2.341 0.742 1.00 0.00 C
50
+ HETATM 49 C41 UNL 1 14.327 -2.045 -0.100 1.00 0.00 C
51
+ HETATM 50 C42 UNL 1 7.869 -1.586 -0.895 1.00 0.00 C
52
+ HETATM 51 C43 UNL 1 6.552 -1.647 -1.241 1.00 0.00 C
53
+ HETATM 52 C44 UNL 1 5.945 -2.856 -1.838 1.00 0.00 C
54
+ HETATM 53 C45 UNL 1 8.216 2.907 0.883 1.00 0.00 C
55
+ HETATM 54 C46 UNL 1 9.614 3.132 1.452 1.00 0.00 C
56
+ HETATM 55 C47 UNL 1 9.811 3.292 2.802 1.00 0.00 C
57
+ HETATM 56 C48 UNL 1 12.159 3.302 2.473 1.00 0.00 C
58
+ HETATM 57 C49 UNL 1 12.030 3.136 1.076 1.00 0.00 C
59
+ HETATM 58 C50 UNL 1 10.692 3.059 0.630 1.00 0.00 C
60
+ HETATM 59 C51 UNL 1 13.044 3.012 0.260 1.00 0.00 C
61
+ HETATM 60 C52 UNL 1 -5.986 2.679 -0.939 1.00 0.00 C
62
+ HETATM 61 C53 UNL 1 -7.208 3.098 -1.517 1.00 0.00 C
63
+ HETATM 62 C54 UNL 1 -4.925 3.661 -0.626 1.00 0.00 C
64
+ HETATM 63 N5 UNL 1 10.231 -0.444 1.375 1.00 0.00 N1+
65
+ HETATM 64 N6 UNL 1 12.802 -1.583 1.868 1.00 0.00 N
66
+ HETATM 65 N7 UNL 1 11.082 3.373 3.257 1.00 0.00 N
67
+ HETATM 66 N8 UNL 1 14.052 2.896 -0.573 1.00 0.00 N
68
+ HETATM 67 O5 UNL 1 12.442 -3.337 0.431 1.00 0.00 O
69
+ HETATM 68 O6 UNL 1 8.150 1.687 0.427 1.00 0.00 O
70
+ HETATM 69 H1 UNL 1 -10.212 1.762 -0.686 1.00 0.00 H
71
+ HETATM 70 H2 UNL 1 -10.682 3.346 -0.997 1.00 0.00 H
72
+ HETATM 71 H3 UNL 1 -9.381 3.591 -2.789 1.00 0.00 H
73
+ HETATM 72 H4 UNL 1 -9.683 1.945 -3.341 1.00 0.00 H
74
+ HETATM 73 H5 UNL 1 -7.857 -1.925 -1.505 1.00 0.00 H
75
+ HETATM 74 H6 UNL 1 -9.582 -2.058 -1.794 1.00 0.00 H
76
+ HETATM 75 H7 UNL 1 -10.378 -1.744 3.859 1.00 0.00 H
77
+ HETATM 76 H8 UNL 1 -10.460 -3.241 -0.111 1.00 0.00 H
78
+ HETATM 77 H9 UNL 1 -6.643 -0.612 -0.749 1.00 0.00 H
79
+ HETATM 78 H10 UNL 1 -4.752 -0.913 -0.971 1.00 0.00 H
80
+ HETATM 79 H11 UNL 1 -5.382 -0.802 0.689 1.00 0.00 H
81
+ HETATM 80 H12 UNL 1 -11.602 -0.252 -1.617 1.00 0.00 H
82
+ HETATM 81 H13 UNL 1 -13.236 0.444 -1.853 1.00 0.00 H
83
+ HETATM 82 H14 UNL 1 -12.521 2.702 -2.064 1.00 0.00 H
84
+ HETATM 83 H15 UNL 1 -11.558 1.675 -3.155 1.00 0.00 H
85
+ HETATM 84 H16 UNL 1 -7.990 0.139 0.989 1.00 0.00 H
86
+ HETATM 85 H17 UNL 1 -12.215 1.742 0.410 1.00 0.00 H
87
+ HETATM 86 H18 UNL 1 -13.937 0.488 2.505 1.00 0.00 H
88
+ HETATM 87 H19 UNL 1 -13.028 -1.060 2.768 1.00 0.00 H
89
+ HETATM 88 H20 UNL 1 -12.163 0.523 2.663 1.00 0.00 H
90
+ HETATM 89 H21 UNL 1 -4.011 -1.640 2.525 1.00 0.00 H
91
+ HETATM 90 H22 UNL 1 -1.817 -2.742 3.138 1.00 0.00 H
92
+ HETATM 91 H23 UNL 1 0.011 -2.823 1.580 1.00 0.00 H
93
+ HETATM 92 H24 UNL 1 -1.387 -0.255 -2.087 1.00 0.00 H
94
+ HETATM 93 H25 UNL 1 -2.986 0.357 -1.623 1.00 0.00 H
95
+ HETATM 94 H26 UNL 1 -2.896 -1.251 -2.375 1.00 0.00 H
96
+ HETATM 95 H27 UNL 1 -0.793 -2.979 -2.430 1.00 0.00 H
97
+ HETATM 96 H28 UNL 1 0.860 -2.625 -4.091 1.00 0.00 H
98
+ HETATM 97 H29 UNL 1 2.783 -1.082 -3.663 1.00 0.00 H
99
+ HETATM 98 H30 UNL 1 2.128 -0.391 1.145 1.00 0.00 H
100
+ HETATM 99 H31 UNL 1 1.313 0.965 0.323 1.00 0.00 H
101
+ HETATM 100 H32 UNL 1 0.281 -0.205 1.146 1.00 0.00 H
102
+ HETATM 101 H33 UNL 1 3.248 0.547 -0.249 1.00 0.00 H
103
+ HETATM 102 H34 UNL 1 3.463 1.016 -2.018 1.00 0.00 H
104
+ HETATM 103 H35 UNL 1 5.630 1.454 -0.273 1.00 0.00 H
105
+ HETATM 104 H36 UNL 1 10.378 0.484 -0.488 1.00 0.00 H
106
+ HETATM 105 H37 UNL 1 10.397 -1.277 -0.503 1.00 0.00 H
107
+ HETATM 106 H38 UNL 1 10.367 -2.553 1.106 1.00 0.00 H
108
+ HETATM 107 H39 UNL 1 9.477 -1.954 2.554 1.00 0.00 H
109
+ HETATM 108 H40 UNL 1 11.680 -1.166 3.552 1.00 0.00 H
110
+ HETATM 109 H41 UNL 1 11.794 -2.906 3.111 1.00 0.00 H
111
+ HETATM 110 H42 UNL 1 15.068 -2.883 -0.156 1.00 0.00 H
112
+ HETATM 111 H43 UNL 1 14.833 -1.133 0.293 1.00 0.00 H
113
+ HETATM 112 H44 UNL 1 14.000 -1.857 -1.161 1.00 0.00 H
114
+ HETATM 113 H45 UNL 1 8.519 -2.459 -1.061 1.00 0.00 H
115
+ HETATM 114 H46 UNL 1 5.657 -3.585 -1.037 1.00 0.00 H
116
+ HETATM 115 H47 UNL 1 6.744 -3.334 -2.432 1.00 0.00 H
117
+ HETATM 116 H48 UNL 1 5.075 -2.551 -2.448 1.00 0.00 H
118
+ HETATM 117 H49 UNL 1 7.533 3.197 1.735 1.00 0.00 H
119
+ HETATM 118 H50 UNL 1 8.031 3.760 0.147 1.00 0.00 H
120
+ HETATM 119 H51 UNL 1 8.990 3.351 3.508 1.00 0.00 H
121
+ HETATM 120 H52 UNL 1 13.184 3.366 2.827 1.00 0.00 H
122
+ HETATM 121 H53 UNL 1 10.495 2.933 -0.429 1.00 0.00 H
123
+ HETATM 122 H54 UNL 1 -7.344 4.147 -1.740 1.00 0.00 H
124
+ HETATM 123 H55 UNL 1 -5.032 3.920 0.477 1.00 0.00 H
125
+ HETATM 124 H56 UNL 1 -5.047 4.622 -1.151 1.00 0.00 H
126
+ HETATM 125 H57 UNL 1 -3.939 3.194 -0.698 1.00 0.00 H
127
+ HETATM 126 H58 UNL 1 11.232 -0.052 1.420 1.00 0.00 H
128
+ HETATM 127 H59 UNL 1 9.689 0.185 1.974 1.00 0.00 H
129
+ HETATM 128 H60 UNL 1 13.444 -0.757 2.080 1.00 0.00 H
130
+ CONECT 1 3 17 69 70
131
+ CONECT 2 9 9 9
132
+ CONECT 3 4 71 72
133
+ CONECT 4 5 5 61
134
+ CONECT 5 14 20
135
+ CONECT 6 7 20 73 74
136
+ CONECT 7 13 13 18
137
+ CONECT 8 12 12 19 75
138
+ CONECT 9 12
139
+ CONECT 10 14 14 21 60
140
+ CONECT 11 23 24 25 25
141
+ CONECT 12 13
142
+ CONECT 13 76
143
+ CONECT 14 77
144
+ CONECT 15 21 26 78 79
145
+ CONECT 16 17 23 80 81
146
+ CONECT 17 82 83
147
+ CONECT 18 19 19 84
148
+ CONECT 22 40 41
149
+ CONECT 23 85
150
+ CONECT 24 86 87 88
151
+ CONECT 26 27 27 31
152
+ CONECT 27 28 89
153
+ CONECT 28 29 29 90
154
+ CONECT 29 30 91
155
+ CONECT 30 31 31 33
156
+ CONECT 31 32
157
+ CONECT 32 92 93 94
158
+ CONECT 33 34 34 38
159
+ CONECT 34 35 95
160
+ CONECT 35 36 36 96
161
+ CONECT 36 37 97
162
+ CONECT 37 38 38 40
163
+ CONECT 38 39
164
+ CONECT 39 98 99 100
165
+ CONECT 40 101 102
166
+ CONECT 41 42 42 51
167
+ CONECT 42 43 103
168
+ CONECT 43 44 44 68
169
+ CONECT 44 45 50
170
+ CONECT 45 63 104 105
171
+ CONECT 46 47 63 106 107
172
+ CONECT 47 64 108 109
173
+ CONECT 48 49 64 67 67
174
+ CONECT 49 110 111 112
175
+ CONECT 50 51 51 113
176
+ CONECT 51 52
177
+ CONECT 52 114 115 116
178
+ CONECT 53 54 68 117 118
179
+ CONECT 54 55 55 58
180
+ CONECT 55 65 119
181
+ CONECT 56 57 65 65 120
182
+ CONECT 57 58 58 59
183
+ CONECT 58 121
184
+ CONECT 59 66 66 66
185
+ CONECT 60 61 61 62
186
+ CONECT 61 122
187
+ CONECT 62 123 124 125
188
+ CONECT 63 126 127
189
+ CONECT 64 128
190
+ END
6rr0/6rr0_ligand.mol2 ADDED
@@ -0,0 +1,321 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:17:08 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6rr0_ligand
7
+ 152 153 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 0.7320 4.3550 -3.0940 N.4 1 LEU 0.2379
14
+ 2 CA -0.5230 3.6630 -2.8010 C.3 1 LEU 0.0652
15
+ 3 C -1.5950 4.6200 -2.2300 C.2 1 LEU 0.2268
16
+ 4 O -1.2640 5.4950 -1.4240 O.2 1 LEU -0.3907
17
+ 5 CB -0.2550 2.4640 -1.8630 C.3 1 LEU 0.0102
18
+ 6 CG -1.4410 1.8030 -1.1400 C.3 1 LEU -0.0394
19
+ 7 CD1 -2.1750 0.8020 -2.0340 C.3 1 LEU -0.0623
20
+ 8 CD2 -0.9850 1.1720 0.1440 C.3 1 LEU -0.0623
21
+ 9 N -2.8790 4.4350 -2.6570 N.am 1 LEU -0.2589
22
+ 10 CA -4.0340 5.2370 -2.2390 C.3 1 LEU 0.1540
23
+ 11 C -4.2610 5.1900 -0.7340 C.2 1 LEU 0.2063
24
+ 12 O -4.0170 4.1600 -0.1020 O.2 1 LEU -0.3943
25
+ 13 CB -5.3020 4.8310 -2.9920 C.3 1 LEU 0.0843
26
+ 14 OG -5.9740 3.7260 -2.4090 O.3 1 LEU -0.3903
27
+ 15 N -4.7280 6.3120 -0.1730 N.am 1 LEU -0.2613
28
+ 16 CA -4.9760 6.4770 1.2600 C.3 1 LEU 0.1565
29
+ 17 C -6.4030 6.0530 1.6770 C.2 1 LEU 0.2065
30
+ 18 O -6.7100 6.0620 2.8760 O.2 1 LEU -0.3943
31
+ 19 CB -4.6220 7.9230 1.6900 C.3 1 LEU 0.0924
32
+ 20 OG1 -4.6130 8.0020 3.1190 O.3 1 LEU -0.3874
33
+ 21 CG2 -5.5600 8.9860 1.0830 C.3 1 LEU -0.0346
34
+ 22 N -7.2570 5.6680 0.7040 N.am 1 LEU -0.2635
35
+ 23 CA -8.6450 5.3090 0.9960 C.3 1 LEU 0.1325
36
+ 24 C -8.8030 3.9860 1.7730 C.2 1 LEU 0.2040
37
+ 25 O -9.6670 3.9130 2.6550 O.2 1 LEU -0.3944
38
+ 26 CB -9.5390 5.3310 -0.2710 C.3 1 LEU -0.0008
39
+ 27 CG -9.2580 4.2720 -1.3320 C.3 1 LEU 0.0044
40
+ 28 CD -10.1340 4.4020 -2.5680 C.2 1 LEU 0.0350
41
+ 29 OE1 -10.2450 5.5350 -3.0880 O.co2 1 LEU -0.5690
42
+ 30 OE2 -10.7010 3.3820 -3.0260 O.co2 1 LEU -0.5690
43
+ 31 N -7.9850 2.9640 1.4680 N.am 1 LEU -0.2637
44
+ 32 CA -8.0790 1.6650 2.1390 C.3 1 LEU 0.1312
45
+ 33 C -7.4880 1.7290 3.5540 C.2 1 LEU 0.2040
46
+ 34 O -6.3530 2.1450 3.7450 O.2 1 LEU -0.3944
47
+ 35 CB -7.4410 0.5630 1.2750 C.3 1 LEU -0.0101
48
+ 36 CG -8.0280 -0.8480 1.3430 C.3 1 LEU -0.0425
49
+ 37 CD1 -9.5090 -0.8720 0.9710 C.3 1 LEU -0.0625
50
+ 38 CD2 -7.2990 -1.7690 0.3850 C.3 1 LEU -0.0625
51
+ 39 N -8.2950 1.3870 4.5490 N.am 1 LEU -0.2616
52
+ 40 CA -7.9050 1.4420 5.9520 C.3 1 LEU 0.1539
53
+ 41 C -7.1230 0.1990 6.3660 C.2 1 LEU 0.2063
54
+ 42 O -7.4150 -0.9010 5.9030 O.2 1 LEU -0.3943
55
+ 43 CB -9.1380 1.6260 6.8400 C.3 1 LEU 0.0843
56
+ 44 OG -8.8040 1.7500 8.2130 O.3 1 LEU -0.3903
57
+ 45 N -6.1370 0.3840 7.2540 N.am 1 LEU -0.2610
58
+ 46 CA -5.3050 -0.6850 7.8220 C.3 1 LEU 0.1612
59
+ 47 CB -4.1390 -0.0460 8.6410 C.3 1 LEU 0.1262
60
+ 48 CG2 -3.0970 -1.0860 9.1600 C.3 1 LEU -0.0298
61
+ 49 OG1 -3.4220 0.9090 7.7980 O.3 1 LEU -0.2685
62
+ 50 P -3.5050 2.4330 8.1380 P.3 1 LEU 0.2014
63
+ 51 O1P -2.3750 3.0770 7.3390 O.co2 1 LEU -0.5537
64
+ 52 O2P -4.8530 2.9580 7.7380 O.co2 1 LEU -0.5537
65
+ 53 O3P -3.3920 2.7320 9.5860 O.co2 1 LEU -0.5537
66
+ 54 C -6.1660 -1.5470 8.7470 C.2 1 LEU 0.2068
67
+ 55 O -5.9510 -2.7540 8.8510 O.2 1 LEU -0.3943
68
+ 56 N -7.1400 -0.9130 9.4150 N.am 1 LEU -0.2635
69
+ 57 CA -8.0610 -1.5820 10.3270 C.3 1 LEU 0.1327
70
+ 58 C -9.3150 -2.0220 9.5820 C.2 1 LEU 0.2065
71
+ 59 O -9.8320 -1.2350 8.7880 O.2 1 LEU -0.3942
72
+ 60 CB -8.4070 -0.6890 11.5440 C.3 1 LEU -0.0008
73
+ 61 CG -7.2080 -0.1730 12.3350 C.3 1 LEU 0.0044
74
+ 62 CD -6.1790 -1.1890 12.8100 C.2 1 LEU 0.0350
75
+ 63 OE1 -6.5940 -2.2400 13.3570 O.co2 1 LEU -0.5690
76
+ 64 OE2 -4.9590 -0.9180 12.6630 O.co2 1 LEU -0.5690
77
+ 65 N -9.8040 -3.2730 9.7940 N.am 1 LEU -0.2498
78
+ 66 CA -11.0140 -3.7350 9.0780 C.3 1 LEU 0.1339
79
+ 67 C -12.2940 -2.9670 9.4250 C.2 1 LEU 0.2060
80
+ 68 O -12.3300 -2.3160 10.4730 O.2 1 LEU -0.3942
81
+ 69 CB -11.1170 -5.2120 9.4710 C.3 1 LEU -0.0104
82
+ 70 CG -10.3990 -5.3150 10.7550 C.3 1 LEU -0.0281
83
+ 71 CD -9.2780 -4.3240 10.6880 C.3 1 LEU 0.0369
84
+ 72 N -13.3540 -3.0140 8.5730 N.am 1 LEU -0.2556
85
+ 73 CA -14.5970 -2.2830 8.9030 C.3 1 LEU 0.0972
86
+ 74 C -15.2980 -2.7860 10.1630 C.2 1 LEU 0.0603
87
+ 75 O -15.1350 -3.9420 10.5400 O.co2 1 LEU -0.5666
88
+ 76 CB -15.4770 -2.4800 7.6590 C.3 1 LEU -0.0159
89
+ 77 CG -14.5870 -3.0200 6.6030 C.3 1 LEU -0.0288
90
+ 78 CD -13.4980 -3.7530 7.3030 C.3 1 LEU 0.0362
91
+ 79 OXT -16.0270 -2.0360 10.8040 O.co2 1 LEU -0.5666
92
+ 80 H1 1.4004 3.6968 -3.4628 H 1 LEU 0.2015
93
+ 81 H2 1.0955 4.7644 -2.2477 H 1 LEU 0.2015
94
+ 82 H3 0.5650 5.0806 -3.7735 H 1 LEU 0.2015
95
+ 83 H4 -0.9137 3.2644 -3.7489 H 1 LEU 0.1098
96
+ 84 H5 0.4425 2.8117 -1.0867 H 1 LEU 0.0348
97
+ 85 H6 0.2292 1.6833 -2.4680 H 1 LEU 0.0348
98
+ 86 H7 -2.1571 2.5977 -0.8838 H 1 LEU 0.0299
99
+ 87 H8 -3.0118 0.3568 -1.4758 H 1 LEU 0.0232
100
+ 88 H9 -1.4789 0.0092 -2.3453 H 1 LEU 0.0232
101
+ 89 H10 -2.5622 1.3201 -2.9237 H 1 LEU 0.0232
102
+ 90 H11 -0.4635 1.9224 0.7563 H 1 LEU 0.0232
103
+ 91 H12 -0.3001 0.3406 -0.0790 H 1 LEU 0.0232
104
+ 92 H13 -1.8572 0.7909 0.6953 H 1 LEU 0.0232
105
+ 93 H14 -3.0452 3.6933 -3.3068 H 1 LEU 0.1885
106
+ 94 H15 -3.8145 6.2820 -2.5031 H 1 LEU 0.0823
107
+ 95 H16 -5.0255 4.5663 -4.0233 H 1 LEU 0.0606
108
+ 96 H17 -5.9895 5.6896 -3.0055 H 1 LEU 0.0606
109
+ 97 H18 -6.7492 3.5231 -2.9193 H 1 LEU 0.2097
110
+ 98 H19 -4.9202 7.0889 -0.7726 H 1 LEU 0.1884
111
+ 99 H20 -4.2840 5.8043 1.7879 H 1 LEU 0.0826
112
+ 100 H21 -3.6056 8.1390 1.3292 H 1 LEU 0.0639
113
+ 101 H22 -5.4718 7.7712 3.4532 H 1 LEU 0.2101
114
+ 102 H23 -5.2538 9.9848 1.4275 H 1 LEU 0.0257
115
+ 103 H24 -6.5937 8.7887 1.4032 H 1 LEU 0.0257
116
+ 104 H25 -5.5015 8.9429 -0.0146 H 1 LEU 0.0257
117
+ 105 H26 -6.9321 5.6272 -0.2409 H 1 LEU 0.1883
118
+ 106 H27 -9.0269 6.0990 1.6593 H 1 LEU 0.0801
119
+ 107 H28 -9.4194 6.3163 -0.7451 H 1 LEU 0.0330
120
+ 108 H29 -10.5818 5.2055 0.0558 H 1 LEU 0.0330
121
+ 109 H30 -9.4286 3.2804 -0.8875 H 1 LEU 0.0433
122
+ 110 H31 -8.2058 4.3594 -1.6407 H 1 LEU 0.0433
123
+ 111 H32 -7.2902 3.0944 0.7607 H 1 LEU 0.1883
124
+ 112 H33 -9.1464 1.4210 2.2438 H 1 LEU 0.0800
125
+ 113 H34 -6.3839 0.4897 1.5703 H 1 LEU 0.0315
126
+ 114 H35 -7.5071 0.8922 0.2275 H 1 LEU 0.0315
127
+ 115 H36 -7.9110 -1.2245 2.3699 H 1 LEU 0.0298
128
+ 116 H37 -9.8861 -1.9034 1.0339 H 1 LEU 0.0232
129
+ 117 H38 -9.6354 -0.4974 -0.0555 H 1 LEU 0.0232
130
+ 118 H39 -10.0722 -0.2326 1.6667 H 1 LEU 0.0232
131
+ 119 H40 -6.2259 -1.7744 0.6267 H 1 LEU 0.0232
132
+ 120 H41 -7.4408 -1.4125 -0.6459 H 1 LEU 0.0232
133
+ 121 H42 -7.7011 -2.7885 0.4790 H 1 LEU 0.0232
134
+ 122 H43 -9.2185 1.0754 4.3252 H 1 LEU 0.1884
135
+ 123 H44 -7.2502 2.3152 6.0889 H 1 LEU 0.0823
136
+ 124 H45 -9.7967 0.7540 6.7144 H 1 LEU 0.0606
137
+ 125 H46 -9.6691 2.5355 6.5225 H 1 LEU 0.0606
138
+ 126 H47 -9.5982 1.8617 8.7221 H 1 LEU 0.2097
139
+ 127 H48 -5.9536 1.3206 7.5527 H 1 LEU 0.1884
140
+ 128 H49 -4.8929 -1.3060 7.0130 H 1 LEU 0.0830
141
+ 129 H50 -4.5718 0.4794 9.5050 H 1 LEU 0.0695
142
+ 130 H51 -2.3096 -0.5655 9.7248 H 1 LEU 0.0260
143
+ 131 H52 -2.6478 -1.6128 8.3053 H 1 LEU 0.0260
144
+ 132 H53 -3.5993 -1.8125 9.8157 H 1 LEU 0.0260
145
+ 133 H54 -7.2407 0.0728 9.2807 H 1 LEU 0.1883
146
+ 134 H55 -7.5613 -2.4846 10.7085 H 1 LEU 0.0801
147
+ 135 H56 -9.0383 -1.2756 12.2276 H 1 LEU 0.0330
148
+ 136 H57 -8.9725 0.1806 11.1779 H 1 LEU 0.0330
149
+ 137 H58 -7.5992 0.3387 13.2267 H 1 LEU 0.0433
150
+ 138 H59 -6.6820 0.5525 11.6970 H 1 LEU 0.0433
151
+ 139 H60 -10.8524 -3.6452 7.9937 H 1 LEU 0.0802
152
+ 140 H61 -10.6421 -5.8488 8.7101 H 1 LEU 0.0313
153
+ 141 H62 -12.1696 -5.5077 9.5916 H 1 LEU 0.0313
154
+ 142 H63 -10.0014 -6.3318 10.8890 H 1 LEU 0.0287
155
+ 143 H64 -11.0733 -5.0720 11.5894 H 1 LEU 0.0287
156
+ 144 H65 -9.0526 -3.9166 11.6846 H 1 LEU 0.0524
157
+ 145 H66 -8.3717 -4.7827 10.2658 H 1 LEU 0.0524
158
+ 146 H67 -14.3706 -1.2155 9.0411 H 1 LEU 0.0728
159
+ 147 H68 -15.9071 -1.5191 7.3403 H 1 LEU 0.0306
160
+ 148 H69 -16.2879 -3.1913 7.8745 H 1 LEU 0.0306
161
+ 149 H70 -14.1678 -2.1990 6.0028 H 1 LEU 0.0286
162
+ 150 H71 -15.1460 -3.7046 5.9482 H 1 LEU 0.0286
163
+ 151 H72 -13.7819 -4.7998 7.4861 H 1 LEU 0.0524
164
+ 152 H73 -12.5650 -3.7224 6.7212 H 1 LEU 0.0524
165
+ @<TRIPOS>BOND
166
+ 1 1 2 1
167
+ 2 2 3 1
168
+ 3 2 5 1
169
+ 4 3 4 2
170
+ 5 3 9 am
171
+ 6 5 6 1
172
+ 7 6 7 1
173
+ 8 6 8 1
174
+ 9 9 10 1
175
+ 10 10 11 1
176
+ 11 10 13 1
177
+ 12 11 12 2
178
+ 13 11 15 am
179
+ 14 13 14 1
180
+ 15 15 16 1
181
+ 16 16 17 1
182
+ 17 16 19 1
183
+ 18 17 18 2
184
+ 19 17 22 am
185
+ 20 19 20 1
186
+ 21 19 21 1
187
+ 22 22 23 1
188
+ 23 23 24 1
189
+ 24 23 26 1
190
+ 25 24 25 2
191
+ 26 24 31 am
192
+ 27 26 27 1
193
+ 28 27 28 1
194
+ 29 28 29 ar
195
+ 30 28 30 ar
196
+ 31 31 32 1
197
+ 32 32 33 1
198
+ 33 32 35 1
199
+ 34 33 34 2
200
+ 35 33 39 am
201
+ 36 35 36 1
202
+ 37 36 37 1
203
+ 38 36 38 1
204
+ 39 39 40 1
205
+ 40 40 41 1
206
+ 41 40 43 1
207
+ 42 41 42 2
208
+ 43 41 45 am
209
+ 44 43 44 1
210
+ 45 45 46 1
211
+ 46 46 47 1
212
+ 47 46 54 1
213
+ 48 47 48 1
214
+ 49 47 49 1
215
+ 50 49 50 1
216
+ 51 50 51 ar
217
+ 52 50 52 ar
218
+ 53 50 53 ar
219
+ 54 54 55 2
220
+ 55 54 56 am
221
+ 56 56 57 1
222
+ 57 57 58 1
223
+ 58 57 60 1
224
+ 59 58 59 2
225
+ 60 58 65 am
226
+ 61 60 61 1
227
+ 62 61 62 1
228
+ 63 62 63 ar
229
+ 64 62 64 ar
230
+ 65 65 66 1
231
+ 66 65 71 1
232
+ 67 66 67 1
233
+ 68 66 69 1
234
+ 69 67 68 2
235
+ 70 67 72 am
236
+ 71 69 70 1
237
+ 72 70 71 1
238
+ 73 72 73 1
239
+ 74 72 78 1
240
+ 75 73 74 1
241
+ 76 73 76 1
242
+ 77 74 75 ar
243
+ 78 74 79 ar
244
+ 79 76 77 1
245
+ 80 77 78 1
246
+ 81 1 80 1
247
+ 82 1 81 1
248
+ 83 1 82 1
249
+ 84 2 83 1
250
+ 85 5 84 1
251
+ 86 5 85 1
252
+ 87 6 86 1
253
+ 88 7 87 1
254
+ 89 7 88 1
255
+ 90 7 89 1
256
+ 91 8 90 1
257
+ 92 8 91 1
258
+ 93 8 92 1
259
+ 94 9 93 1
260
+ 95 10 94 1
261
+ 96 13 95 1
262
+ 97 13 96 1
263
+ 98 14 97 1
264
+ 99 15 98 1
265
+ 100 16 99 1
266
+ 101 19 100 1
267
+ 102 20 101 1
268
+ 103 21 102 1
269
+ 104 21 103 1
270
+ 105 21 104 1
271
+ 106 22 105 1
272
+ 107 23 106 1
273
+ 108 26 107 1
274
+ 109 26 108 1
275
+ 110 27 109 1
276
+ 111 27 110 1
277
+ 112 31 111 1
278
+ 113 32 112 1
279
+ 114 35 113 1
280
+ 115 35 114 1
281
+ 116 36 115 1
282
+ 117 37 116 1
283
+ 118 37 117 1
284
+ 119 37 118 1
285
+ 120 38 119 1
286
+ 121 38 120 1
287
+ 122 38 121 1
288
+ 123 39 122 1
289
+ 124 40 123 1
290
+ 125 43 124 1
291
+ 126 43 125 1
292
+ 127 44 126 1
293
+ 128 45 127 1
294
+ 129 46 128 1
295
+ 130 47 129 1
296
+ 131 48 130 1
297
+ 132 48 131 1
298
+ 133 48 132 1
299
+ 134 56 133 1
300
+ 135 57 134 1
301
+ 136 60 135 1
302
+ 137 60 136 1
303
+ 138 61 137 1
304
+ 139 61 138 1
305
+ 140 66 139 1
306
+ 141 69 140 1
307
+ 142 69 141 1
308
+ 143 70 142 1
309
+ 144 70 143 1
310
+ 145 71 144 1
311
+ 146 71 145 1
312
+ 147 73 146 1
313
+ 148 76 147 1
314
+ 149 76 148 1
315
+ 150 77 149 1
316
+ 151 77 150 1
317
+ 152 78 151 1
318
+ 153 78 152 1
319
+ @<TRIPOS>SUBSTRUCTURE
320
+ 1 LEU 1
321
+
6rr0/6rr0_ligand.sdf ADDED
@@ -0,0 +1,321 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6rr0_ligand
2
+ -I-interpret-
3
+
4
+ 157158 0 0 0 0 0 0 0 0999 V2000
5
+ 0.7320 4.3550 -3.0940 N 0 3 0 0 0
6
+ -0.5230 3.6630 -2.8010 C 0 0 0 0 0
7
+ -1.5950 4.6200 -2.2300 C 0 0 0 0 0
8
+ -1.2640 5.4950 -1.4240 O 0 0 0 0 0
9
+ -0.2550 2.4640 -1.8630 C 0 0 0 0 0
10
+ -1.4410 1.8030 -1.1400 C 0 0 0 0 0
11
+ -2.1750 0.8020 -2.0340 C 0 0 0 0 0
12
+ -0.9850 1.1720 0.1440 C 0 0 0 0 0
13
+ -2.8790 4.4350 -2.6570 N 0 0 0 0 0
14
+ -4.0340 5.2370 -2.2390 C 0 0 0 0 0
15
+ -4.2610 5.1900 -0.7340 C 0 0 0 0 0
16
+ -4.0170 4.1600 -0.1020 O 0 0 0 0 0
17
+ -5.3020 4.8310 -2.9920 C 0 0 0 0 0
18
+ -5.9740 3.7260 -2.4090 O 0 0 0 0 0
19
+ -4.7280 6.3120 -0.1730 N 0 0 0 0 0
20
+ -4.9760 6.4770 1.2600 C 0 0 0 0 0
21
+ -6.4030 6.0530 1.6770 C 0 0 0 0 0
22
+ -6.7100 6.0620 2.8760 O 0 0 0 0 0
23
+ -4.6220 7.9230 1.6900 C 0 0 0 0 0
24
+ -4.6130 8.0020 3.1190 O 0 0 0 0 0
25
+ -5.5600 8.9860 1.0830 C 0 0 0 0 0
26
+ -7.2570 5.6680 0.7040 N 0 0 0 0 0
27
+ -8.6450 5.3090 0.9960 C 0 0 0 0 0
28
+ -8.8030 3.9860 1.7730 C 0 0 0 0 0
29
+ -9.6670 3.9130 2.6550 O 0 0 0 0 0
30
+ -9.5390 5.3310 -0.2710 C 0 0 0 0 0
31
+ -9.2580 4.2720 -1.3320 C 0 0 0 0 0
32
+ -10.1340 4.4020 -2.5680 C 0 0 0 0 0
33
+ -10.2450 5.5350 -3.0880 O 0 0 0 0 0
34
+ -10.7010 3.3820 -3.0260 O 0 0 0 0 0
35
+ -7.9850 2.9640 1.4680 N 0 0 0 0 0
36
+ -8.0790 1.6650 2.1390 C 0 0 0 0 0
37
+ -7.4880 1.7290 3.5540 C 0 0 0 0 0
38
+ -6.3530 2.1450 3.7450 O 0 0 0 0 0
39
+ -7.4410 0.5630 1.2750 C 0 0 0 0 0
40
+ -8.0280 -0.8480 1.3430 C 0 0 0 0 0
41
+ -9.5090 -0.8720 0.9710 C 0 0 0 0 0
42
+ -7.2990 -1.7690 0.3850 C 0 0 0 0 0
43
+ -8.2950 1.3870 4.5490 N 0 0 0 0 0
44
+ -7.9050 1.4420 5.9520 C 0 0 0 0 0
45
+ -7.1230 0.1990 6.3660 C 0 0 0 0 0
46
+ -7.4150 -0.9010 5.9030 O 0 0 0 0 0
47
+ -9.1380 1.6260 6.8400 C 0 0 0 0 0
48
+ -8.8040 1.7500 8.2130 O 0 0 0 0 0
49
+ -6.1370 0.3840 7.2540 N 0 0 0 0 0
50
+ -5.3050 -0.6850 7.8220 C 0 0 0 0 0
51
+ -4.1390 -0.0460 8.6410 C 0 0 0 0 0
52
+ -3.0970 -1.0860 9.1600 C 0 0 0 0 0
53
+ -3.4220 0.9090 7.7980 O 0 0 0 0 0
54
+ -3.5050 2.4330 8.1380 P 0 0 0 0 0
55
+ -2.3750 3.0770 7.3390 O 0 0 0 0 0
56
+ -4.8530 2.9580 7.7380 O 0 0 0 0 0
57
+ -3.3920 2.7320 9.5860 O 0 0 0 0 0
58
+ -6.1660 -1.5470 8.7470 C 0 0 0 0 0
59
+ -5.9510 -2.7540 8.8510 O 0 0 0 0 0
60
+ -7.1400 -0.9130 9.4150 N 0 0 0 0 0
61
+ -8.0610 -1.5820 10.3270 C 0 0 0 0 0
62
+ -9.3150 -2.0220 9.5820 C 0 0 0 0 0
63
+ -9.8320 -1.2350 8.7880 O 0 0 0 0 0
64
+ -8.4070 -0.6890 11.5440 C 0 0 0 0 0
65
+ -7.2080 -0.1730 12.3350 C 0 0 0 0 0
66
+ -6.1790 -1.1890 12.8100 C 0 0 0 0 0
67
+ -6.5940 -2.2400 13.3570 O 0 0 0 0 0
68
+ -4.9590 -0.9180 12.6630 O 0 0 0 0 0
69
+ -9.8040 -3.2730 9.7940 N 0 0 0 0 0
70
+ -11.0140 -3.7350 9.0780 C 0 0 0 0 0
71
+ -12.2940 -2.9670 9.4250 C 0 0 0 0 0
72
+ -12.3300 -2.3160 10.4730 O 0 0 0 0 0
73
+ -11.1170 -5.2120 9.4710 C 0 0 0 0 0
74
+ -10.3990 -5.3150 10.7550 C 0 0 0 0 0
75
+ -9.2780 -4.3240 10.6880 C 0 0 0 0 0
76
+ -13.3540 -3.0140 8.5730 N 0 0 0 0 0
77
+ -14.5970 -2.2830 8.9030 C 0 0 0 0 0
78
+ -15.2980 -2.7860 10.1630 C 0 0 0 0 0
79
+ -15.1350 -3.9420 10.5400 O 0 0 0 0 0
80
+ -15.4770 -2.4800 7.6590 C 0 0 0 0 0
81
+ -14.5870 -3.0200 6.6030 C 0 0 0 0 0
82
+ -13.4980 -3.7530 7.3030 C 0 0 0 0 0
83
+ -16.0270 -2.0360 10.8040 O 0 0 0 0 0
84
+ 0.5471 5.1443 -3.7130 H 0 0 0 0 0
85
+ 1.1438 4.6927 -2.2241 H 0 0 0 0 0
86
+ 1.3771 3.7088 -3.5485 H 0 0 0 0 0
87
+ -0.9309 3.2814 -3.7370 H 0 0 0 0 0
88
+ 0.3712 2.8654 -1.0662 H 0 0 0 0 0
89
+ 0.1482 1.6855 -2.5107 H 0 0 0 0 0
90
+ -2.1617 2.5843 -0.8985 H 0 0 0 0 0
91
+ -1.5072 -0.0248 -2.2760 H 0 0 0 0 0
92
+ -3.0508 0.4215 -1.5084 H 0 0 0 0 0
93
+ -2.4881 1.2986 -2.9524 H 0 0 0 0 0
94
+ -1.8501 0.7947 0.6892 H 0 0 0 0 0
95
+ -0.3065 0.3484 -0.0783 H 0 0 0 0 0
96
+ -0.4685 1.9165 0.7498 H 0 0 0 0 0
97
+ -3.0485 3.6784 -3.3198 H 0 0 0 0 0
98
+ -3.8004 6.2698 -2.4976 H 0 0 0 0 0
99
+ -5.0067 4.5412 -4.0004 H 0 0 0 0 0
100
+ -5.9845 5.6805 -2.9681 H 0 0 0 0 0
101
+ -6.7573 3.5209 -2.9247 H 0 0 0 0 0
102
+ -4.9240 7.1044 -0.7846 H 0 0 0 0 0
103
+ -4.3196 5.7944 1.7997 H 0 0 0 0 0
104
+ -3.6299 8.1484 1.2989 H 0 0 0 0 0
105
+ -4.3938 8.8973 3.3875 H 0 0 0 0 0
106
+ -5.5011 8.9422 -0.0045 H 0 0 0 0 0
107
+ -6.5839 8.7893 1.4009 H 0 0 0 0 0
108
+ -5.2556 9.9752 1.4251 H 0 0 0 0 0
109
+ -6.9256 5.6264 -0.2598 H 0 0 0 0 0
110
+ -8.9981 6.0919 1.6672 H 0 0 0 0 0
111
+ -9.3525 6.2916 -0.7513 H 0 0 0 0 0
112
+ -10.5547 5.1427 0.0770 H 0 0 0 0 0
113
+ -9.4644 3.2992 -0.8858 H 0 0 0 0 0
114
+ -8.2228 4.3948 -1.6505 H 0 0 0 0 0
115
+ -10.4835 2.6236 -2.4791 H 0 0 0 0 0
116
+ -7.2763 3.0970 0.7465 H 0 0 0 0 0
117
+ -9.1312 1.4065 2.2578 H 0 0 0 0 0
118
+ -6.4203 0.4655 1.6449 H 0 0 0 0 0
119
+ -7.5915 0.8853 0.2447 H 0 0 0 0 0
120
+ -7.9103 -1.1829 2.3736 H 0 0 0 0 0
121
+ -10.0659 -0.2381 1.6610 H 0 0 0 0 0
122
+ -9.6329 -0.5005 -0.0462 H 0 0 0 0 0
123
+ -9.8815 -1.8944 1.0337 H 0 0 0 0 0
124
+ -7.4020 -1.3891 -0.6315 H 0 0 0 0 0
125
+ -6.2435 -1.8092 0.6540 H 0 0 0 0 0
126
+ -7.7291 -2.7687 0.4460 H 0 0 0 0 0
127
+ -9.2369 1.0692 4.3207 H 0 0 0 0 0
128
+ -7.2471 2.3012 6.0826 H 0 0 0 0 0
129
+ -9.7697 0.7452 6.7255 H 0 0 0 0 0
130
+ -9.6410 2.5426 6.5318 H 0 0 0 0 0
131
+ -9.6066 1.8629 8.7275 H 0 0 0 0 0
132
+ -5.9500 1.3393 7.5586 H 0 0 0 0 0
133
+ -4.8934 -1.3019 7.0232 H 0 0 0 0 0
134
+ -4.6019 0.4290 9.5060 H 0 0 0 0 0
135
+ -3.5960 -1.8052 9.8095 H 0 0 0 0 0
136
+ -2.6527 -1.6073 8.3121 H 0 0 0 0 0
137
+ -2.3173 -0.5691 9.7195 H 0 0 0 0 0
138
+ -2.4799 2.8631 6.4090 H 0 0 0 0 0
139
+ -4.9935 2.7959 6.8023 H 0 0 0 0 0
140
+ -7.2427 0.0925 9.2780 H 0 0 0 0 0
141
+ -7.5666 -2.4712 10.7182 H 0 0 0 0 0
142
+ -8.9907 -1.3053 12.2278 H 0 0 0 0 0
143
+ -8.9231 0.1873 11.1518 H 0 0 0 0 0
144
+ -7.6250 0.2640 13.2424 H 0 0 0 0 0
145
+ -6.6716 0.4861 11.6524 H 0 0 0 0 0
146
+ -4.8717 -0.0694 12.2227 H 0 0 0 0 0
147
+ -10.9198 -3.5676 8.0051 H 0 0 0 0 0
148
+ -10.6839 -5.8636 8.7121 H 0 0 0 0 0
149
+ -12.1541 -5.5353 9.5605 H 0 0 0 0 0
150
+ -10.0214 -6.3251 10.9140 H 0 0 0 0 0
151
+ -11.0617 -5.1023 11.5938 H 0 0 0 0 0
152
+ -9.0001 -3.9389 11.6691 H 0 0 0 0 0
153
+ -8.3518 -4.7637 10.3180 H 0 0 0 0 0
154
+ -14.3867 -1.2380 9.1310 H 0 0 0 0 0
155
+ -14.5420 -4.3940 9.9353 H 0 0 0 0 0
156
+ -15.9314 -1.5398 7.3466 H 0 0 0 0 0
157
+ -16.3011 -3.1630 7.8651 H 0 0 0 0 0
158
+ -14.1833 -2.2180 5.9850 H 0 0 0 0 0
159
+ -15.1344 -3.6819 5.9319 H 0 0 0 0 0
160
+ -13.7312 -4.8069 7.4546 H 0 0 0 0 0
161
+ -12.5733 -3.7817 6.7267 H 0 0 0 0 0
162
+ 1 2 1 0 0 0
163
+ 2 3 1 0 0 0
164
+ 2 5 1 0 0 0
165
+ 3 4 2 0 0 0
166
+ 3 9 1 0 0 0
167
+ 5 6 1 0 0 0
168
+ 6 7 1 0 0 0
169
+ 6 8 1 0 0 0
170
+ 9 10 1 0 0 0
171
+ 10 11 1 0 0 0
172
+ 10 13 1 0 0 0
173
+ 11 12 2 0 0 0
174
+ 11 15 1 0 0 0
175
+ 13 14 1 0 0 0
176
+ 15 16 1 0 0 0
177
+ 16 17 1 0 0 0
178
+ 16 19 1 0 0 0
179
+ 17 18 2 0 0 0
180
+ 17 22 1 0 0 0
181
+ 19 20 1 0 0 0
182
+ 19 21 1 0 0 0
183
+ 22 23 1 0 0 0
184
+ 23 24 1 0 0 0
185
+ 23 26 1 0 0 0
186
+ 24 25 2 0 0 0
187
+ 24 31 1 0 0 0
188
+ 26 27 1 0 0 0
189
+ 27 28 1 0 0 0
190
+ 28 29 2 0 0 0
191
+ 28 30 1 0 0 0
192
+ 31 32 1 0 0 0
193
+ 32 33 1 0 0 0
194
+ 32 35 1 0 0 0
195
+ 33 34 2 0 0 0
196
+ 33 39 1 0 0 0
197
+ 35 36 1 0 0 0
198
+ 36 37 1 0 0 0
199
+ 36 38 1 0 0 0
200
+ 39 40 1 0 0 0
201
+ 40 41 1 0 0 0
202
+ 40 43 1 0 0 0
203
+ 41 42 2 0 0 0
204
+ 41 45 1 0 0 0
205
+ 43 44 1 0 0 0
206
+ 45 46 1 0 0 0
207
+ 46 47 1 0 0 0
208
+ 46 54 1 0 0 0
209
+ 47 48 1 0 0 0
210
+ 47 49 1 0 0 0
211
+ 49 50 1 0 0 0
212
+ 50 51 1 0 0 0
213
+ 50 52 1 0 0 0
214
+ 50 53 2 0 0 0
215
+ 54 55 2 0 0 0
216
+ 54 56 1 0 0 0
217
+ 56 57 1 0 0 0
218
+ 57 58 1 0 0 0
219
+ 57 60 1 0 0 0
220
+ 58 59 2 0 0 0
221
+ 58 65 1 0 0 0
222
+ 60 61 1 0 0 0
223
+ 61 62 1 0 0 0
224
+ 62 63 2 0 0 0
225
+ 62 64 1 0 0 0
226
+ 65 66 1 0 0 0
227
+ 65 71 1 0 0 0
228
+ 66 67 1 0 0 0
229
+ 66 69 1 0 0 0
230
+ 67 68 2 0 0 0
231
+ 67 72 1 0 0 0
232
+ 69 70 1 0 0 0
233
+ 70 71 1 0 0 0
234
+ 72 73 1 0 0 0
235
+ 72 78 1 0 0 0
236
+ 73 74 1 0 0 0
237
+ 73 76 1 0 0 0
238
+ 74 75 1 0 0 0
239
+ 74 79 2 0 0 0
240
+ 76 77 1 0 0 0
241
+ 77 78 1 0 0 0
242
+ 1 80 1 0 0 0
243
+ 1 81 1 0 0 0
244
+ 1 82 1 0 0 0
245
+ 2 83 1 0 0 0
246
+ 5 84 1 0 0 0
247
+ 5 85 1 0 0 0
248
+ 6 86 1 0 0 0
249
+ 7 87 1 0 0 0
250
+ 7 88 1 0 0 0
251
+ 7 89 1 0 0 0
252
+ 8 90 1 0 0 0
253
+ 8 91 1 0 0 0
254
+ 8 92 1 0 0 0
255
+ 9 93 1 0 0 0
256
+ 10 94 1 0 0 0
257
+ 13 95 1 0 0 0
258
+ 13 96 1 0 0 0
259
+ 14 97 1 0 0 0
260
+ 15 98 1 0 0 0
261
+ 16 99 1 0 0 0
262
+ 19100 1 0 0 0
263
+ 20101 1 0 0 0
264
+ 21102 1 0 0 0
265
+ 21103 1 0 0 0
266
+ 21104 1 0 0 0
267
+ 22105 1 0 0 0
268
+ 23106 1 0 0 0
269
+ 26107 1 0 0 0
270
+ 26108 1 0 0 0
271
+ 27109 1 0 0 0
272
+ 27110 1 0 0 0
273
+ 30111 1 0 0 0
274
+ 31112 1 0 0 0
275
+ 32113 1 0 0 0
276
+ 35114 1 0 0 0
277
+ 35115 1 0 0 0
278
+ 36116 1 0 0 0
279
+ 37117 1 0 0 0
280
+ 37118 1 0 0 0
281
+ 37119 1 0 0 0
282
+ 38120 1 0 0 0
283
+ 38121 1 0 0 0
284
+ 38122 1 0 0 0
285
+ 39123 1 0 0 0
286
+ 40124 1 0 0 0
287
+ 43125 1 0 0 0
288
+ 43126 1 0 0 0
289
+ 44127 1 0 0 0
290
+ 45128 1 0 0 0
291
+ 46129 1 0 0 0
292
+ 47130 1 0 0 0
293
+ 48131 1 0 0 0
294
+ 48132 1 0 0 0
295
+ 48133 1 0 0 0
296
+ 51134 1 0 0 0
297
+ 52135 1 0 0 0
298
+ 56136 1 0 0 0
299
+ 57137 1 0 0 0
300
+ 60138 1 0 0 0
301
+ 60139 1 0 0 0
302
+ 61140 1 0 0 0
303
+ 61141 1 0 0 0
304
+ 64142 1 0 0 0
305
+ 66143 1 0 0 0
306
+ 69144 1 0 0 0
307
+ 69145 1 0 0 0
308
+ 70146 1 0 0 0
309
+ 70147 1 0 0 0
310
+ 71148 1 0 0 0
311
+ 71149 1 0 0 0
312
+ 73150 1 0 0 0
313
+ 75151 1 0 0 0
314
+ 76152 1 0 0 0
315
+ 76153 1 0 0 0
316
+ 77154 1 0 0 0
317
+ 77155 1 0 0 0
318
+ 78156 1 0 0 0
319
+ 78157 1 0 0 0
320
+ M END
321
+ $$$$