Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
076ca0e
·
verified ·
1 Parent(s): cf5faea

Add batch 138

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1uwb/1uwb_ligand.mol2 +102 -0
  2. 1uwb/1uwb_ligand.sdf +92 -0
  3. 1uwb/1uwb_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1uwb/1uwb_protein_processed_fix.pdb +0 -0
  5. 1y19/1y19_ligand.mol2 +379 -0
  6. 1y19/1y19_ligand.sdf +365 -0
  7. 1y19/1y19_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1y19/1y19_protein_processed_fix.pdb +0 -0
  9. 2jds/2jds_protein_esmfold_aligned_tr_fix.pdb +0 -0
  10. 2jds/2jds_protein_processed_fix.pdb +0 -0
  11. 2pmn/2pmn_ligand.mol2 +104 -0
  12. 2pmn/2pmn_ligand.sdf +94 -0
  13. 2pmn/2pmn_protein_esmfold_aligned_tr_fix.pdb +0 -0
  14. 2pmn/2pmn_protein_processed_fix.pdb +0 -0
  15. 2qoe/2qoe_ligand.mol2 +112 -0
  16. 2qoe/2qoe_ligand.sdf +102 -0
  17. 2qoe/2qoe_protein_esmfold_aligned_tr_fix.pdb +0 -0
  18. 2qoe/2qoe_protein_processed_fix.pdb +0 -0
  19. 2wor/2wor_ligand.mol2 +84 -0
  20. 2wor/2wor_ligand.sdf +76 -0
  21. 2wor/2wor_protein_esmfold_aligned_tr_fix.pdb +0 -0
  22. 2wor/2wor_protein_processed_fix.pdb +0 -0
  23. 3c45/3c45_ligand.mol2 +127 -0
  24. 3c45/3c45_ligand.sdf +117 -0
  25. 3c45/3c45_protein_esmfold_aligned_tr_fix.pdb +0 -0
  26. 3c45/3c45_protein_processed_fix.pdb +0 -0
  27. 3ckp/3ckp_ligand.mol2 +179 -0
  28. 3ckp/3ckp_ligand.sdf +169 -0
  29. 3ckp/3ckp_protein_esmfold_aligned_tr_fix.pdb +0 -0
  30. 3ckp/3ckp_protein_processed_fix.pdb +0 -0
  31. 3d67/3d67_ligand.mol2 +69 -0
  32. 3d67/3d67_ligand.sdf +61 -0
  33. 3d67/3d67_protein_esmfold_aligned_tr_fix.pdb +0 -0
  34. 3d67/3d67_protein_processed_fix.pdb +0 -0
  35. 3ejr/3ejr_ligand.mol2 +128 -0
  36. 3ejr/3ejr_ligand.sdf +118 -0
  37. 3ejr/3ejr_protein_esmfold_aligned_tr_fix.pdb +0 -0
  38. 3ejr/3ejr_protein_processed_fix.pdb +0 -0
  39. 3fzn/3fzn_ligand.mol2 +146 -0
  40. 3fzn/3fzn_ligand.sdf +144 -0
  41. 3fzn/3fzn_protein_esmfold_aligned_tr_fix.pdb +0 -0
  42. 3fzn/3fzn_protein_processed_fix.pdb +0 -0
  43. 3gp0/3gp0_ligand.mol2 +142 -0
  44. 3gp0/3gp0_ligand.sdf +132 -0
  45. 3gp0/3gp0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  46. 3gp0/3gp0_protein_processed_fix.pdb +0 -0
  47. 3i28/3i28_ligand.mol2 +122 -0
  48. 3i28/3i28_ligand.sdf +112 -0
  49. 3i28/3i28_protein_esmfold_aligned_tr_fix.pdb +0 -0
  50. 3i28/3i28_protein_processed_fix.pdb +0 -0
1uwb/1uwb_ligand.mol2 ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1uwb_ligand
7
+ 42 44 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 141.4970 -25.3980 71.5960 N.am 1 TBO -0.2338
14
+ 2 C1A 142.1040 -25.8440 72.8160 C.ar 1 TBO 0.0966
15
+ 3 C2 142.4550 -24.5720 70.9310 C.2 1 TBO 0.1796
16
+ 4 S2 142.2550 -23.7960 69.4350 S.2 1 TBO -0.3154
17
+ 5 N3 143.6120 -24.5610 71.7120 N.am 1 TBO -0.2155
18
+ 6 C3A 143.3270 -25.3030 72.8470 C.ar 1 TBO 0.1130
19
+ 7 C4 144.8140 -23.9420 71.2260 C.3 1 TBO 0.1010
20
+ 8 C5 145.4980 -23.0340 72.1840 C.3 1 TBO 0.0059
21
+ 9 N6 145.4360 -23.3420 73.5970 N.4 1 TBO 0.2553
22
+ 10 C7 145.5750 -24.7420 73.8760 C.3 1 TBO -0.0020
23
+ 11 C7A 144.2360 -25.4030 73.9080 C.ar 1 TBO 0.0304
24
+ 12 C8 143.8450 -26.1990 75.0330 C.ar 1 TBO 0.0211
25
+ 13 CL8 144.8780 -26.3460 76.4260 Cl 1 TBO -0.0930
26
+ 14 C9 142.5870 -26.8370 75.0380 C.ar 1 TBO -0.0793
27
+ 15 C10 141.7090 -26.6630 73.8970 C.ar 1 TBO -0.0543
28
+ 16 C11 146.9010 -23.2960 71.8330 C.3 1 TBO -0.0190
29
+ 17 C12 145.8800 -22.3500 74.6520 C.3 1 TBO -0.0236
30
+ 18 C13 144.7590 -22.0250 75.6250 C.2 1 TBO -0.0650
31
+ 19 C14 144.7820 -21.4460 76.8150 C.2 1 TBO -0.0823
32
+ 20 C15 143.3780 -21.4150 77.2860 C.3 1 TBO -0.0404
33
+ 21 C16 146.0530 -20.9630 77.4590 C.3 1 TBO -0.0404
34
+ 22 H1 140.5779 -25.6223 71.2720 H 1 TBO 0.2378
35
+ 23 H2 144.5562 -23.3578 70.3303 H 1 TBO 0.0666
36
+ 24 H3 145.5198 -24.7402 70.9526 H 1 TBO 0.0666
37
+ 25 H4 145.1874 -21.9923 72.0154 H 1 TBO 0.0876
38
+ 26 H5 144.4416 -23.2456 73.7306 H 1 TBO 0.2057
39
+ 27 H6 146.0655 -24.8699 74.8522 H 1 TBO 0.0952
40
+ 28 H7 146.1904 -25.2082 73.0925 H 1 TBO 0.0952
41
+ 29 H8 142.2817 -27.4470 75.8805 H 1 TBO 0.0460
42
+ 30 H9 140.7473 -27.1626 73.8736 H 1 TBO 0.0428
43
+ 31 H10 147.0562 -23.0893 70.7638 H 1 TBO 0.0285
44
+ 32 H11 147.1406 -24.3491 72.0414 H 1 TBO 0.0285
45
+ 33 H12 147.5562 -22.6456 72.4310 H 1 TBO 0.0285
46
+ 34 H13 146.2017 -21.4223 74.1562 H 1 TBO 0.0888
47
+ 35 H14 146.7245 -22.7787 75.2115 H 1 TBO 0.0888
48
+ 36 H15 143.7670 -22.3187 75.2851 H 1 TBO 0.0294
49
+ 37 H16 143.3344 -20.9412 78.2778 H 1 TBO 0.0375
50
+ 38 H17 142.9910 -22.4425 77.3531 H 1 TBO 0.0375
51
+ 39 H18 142.7660 -20.8382 76.5769 H 1 TBO 0.0375
52
+ 40 H19 146.9026 -21.1650 76.7902 H 1 TBO 0.0375
53
+ 41 H20 146.2039 -21.4897 78.4128 H 1 TBO 0.0375
54
+ 42 H21 145.9818 -19.8812 77.6448 H 1 TBO 0.0375
55
+ @<TRIPOS>BOND
56
+ 1 1 2 1
57
+ 2 1 3 am
58
+ 3 2 6 ar
59
+ 4 2 15 ar
60
+ 5 3 4 2
61
+ 6 3 5 am
62
+ 7 5 6 1
63
+ 8 5 7 1
64
+ 9 6 11 ar
65
+ 10 7 8 1
66
+ 11 8 9 1
67
+ 12 8 16 1
68
+ 13 9 10 1
69
+ 14 9 17 1
70
+ 15 10 11 1
71
+ 16 11 12 ar
72
+ 17 12 13 1
73
+ 18 12 14 ar
74
+ 19 14 15 ar
75
+ 20 17 18 1
76
+ 21 18 19 2
77
+ 22 19 20 1
78
+ 23 19 21 1
79
+ 24 1 22 1
80
+ 25 7 23 1
81
+ 26 7 24 1
82
+ 27 8 25 1
83
+ 28 9 26 1
84
+ 29 10 27 1
85
+ 30 10 28 1
86
+ 31 14 29 1
87
+ 32 15 30 1
88
+ 33 16 31 1
89
+ 34 16 32 1
90
+ 35 16 33 1
91
+ 36 17 34 1
92
+ 37 17 35 1
93
+ 38 18 36 1
94
+ 39 20 37 1
95
+ 40 20 38 1
96
+ 41 20 39 1
97
+ 42 21 40 1
98
+ 43 21 41 1
99
+ 44 21 42 1
100
+ @<TRIPOS>SUBSTRUCTURE
101
+ 1 TBO 1
102
+
1uwb/1uwb_ligand.sdf ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1uwb_ligand
2
+ -I-interpret-
3
+
4
+ 42 44 0 0 0 0 0 0 0 0999 V2000
5
+ 141.4970 -25.3980 71.5960 N 0 0 0 0 0
6
+ 142.1040 -25.8440 72.8160 C 0 0 0 0 0
7
+ 142.4550 -24.5720 70.9310 C 0 0 0 0 0
8
+ 142.2550 -23.7960 69.4350 S 0 0 0 0 0
9
+ 143.6120 -24.5610 71.7120 N 0 0 0 0 0
10
+ 143.3270 -25.3030 72.8470 C 0 0 0 0 0
11
+ 144.8140 -23.9420 71.2260 C 0 0 0 0 0
12
+ 145.4980 -23.0340 72.1840 C 0 0 0 0 0
13
+ 145.4360 -23.3420 73.5970 N 0 3 0 0 0
14
+ 145.5750 -24.7420 73.8760 C 0 0 0 0 0
15
+ 144.2360 -25.4030 73.9080 C 0 0 0 0 0
16
+ 143.8450 -26.1990 75.0330 C 0 0 0 0 0
17
+ 144.8780 -26.3460 76.4260 Cl 0 0 0 0 0
18
+ 142.5870 -26.8370 75.0380 C 0 0 0 0 0
19
+ 141.7090 -26.6630 73.8970 C 0 0 0 0 0
20
+ 146.9010 -23.2960 71.8330 C 0 0 0 0 0
21
+ 145.8800 -22.3500 74.6520 C 0 0 0 0 0
22
+ 144.7590 -22.0250 75.6250 C 0 0 0 0 0
23
+ 144.7820 -21.4460 76.8150 C 0 0 0 0 0
24
+ 143.3780 -21.4150 77.2860 C 0 0 0 0 0
25
+ 146.0530 -20.9630 77.4590 C 0 0 0 0 0
26
+ 140.5595 -25.6268 71.2655 H 0 0 0 0 0
27
+ 144.5248 -23.3307 70.3711 H 0 0 0 0 0
28
+ 145.5136 -24.7494 71.0098 H 0 0 0 0 0
29
+ 145.0516 -22.0438 72.0921 H 0 0 0 0 0
30
+ 144.4641 -23.0986 73.7881 H 0 0 0 0 0
31
+ 146.0541 -24.8642 74.8474 H 0 0 0 0 0
32
+ 146.1787 -25.2014 73.0933 H 0 0 0 0 0
33
+ 142.2800 -27.4504 75.8851 H 0 0 0 0 0
34
+ 140.7420 -27.1654 73.8735 H 0 0 0 0 0
35
+ 147.5492 -22.6509 72.4262 H 0 0 0 0 0
36
+ 147.1372 -24.3398 72.0400 H 0 0 0 0 0
37
+ 147.0535 -23.0909 70.7734 H 0 0 0 0 0
38
+ 146.1793 -21.4285 74.1527 H 0 0 0 0 0
39
+ 146.7043 -22.7908 75.2126 H 0 0 0 0 0
40
+ 143.7661 -22.3190 75.2848 H 0 0 0 0 0
41
+ 142.7727 -20.8433 76.5826 H 0 0 0 0 0
42
+ 142.9957 -22.4336 77.3521 H 0 0 0 0 0
43
+ 143.3361 -20.9454 78.2688 H 0 0 0 0 0
44
+ 146.7341 -21.8037 77.5911 H 0 0 0 0 0
45
+ 146.5196 -20.2124 76.8210 H 0 0 0 0 0
46
+ 145.8229 -20.5242 78.4299 H 0 0 0 0 0
47
+ 1 2 1 0 0 0
48
+ 1 3 1 0 0 0
49
+ 2 6 4 0 0 0
50
+ 2 15 4 0 0 0
51
+ 3 4 2 0 0 0
52
+ 3 5 1 0 0 0
53
+ 5 6 1 0 0 0
54
+ 5 7 1 0 0 0
55
+ 6 11 4 0 0 0
56
+ 7 8 1 0 0 0
57
+ 8 9 1 0 0 0
58
+ 8 16 1 0 0 0
59
+ 9 10 1 0 0 0
60
+ 9 17 1 0 0 0
61
+ 10 11 1 0 0 0
62
+ 11 12 4 0 0 0
63
+ 12 13 1 0 0 0
64
+ 12 14 4 0 0 0
65
+ 14 15 4 0 0 0
66
+ 17 18 1 0 0 0
67
+ 18 19 2 0 0 0
68
+ 19 20 1 0 0 0
69
+ 19 21 1 0 0 0
70
+ 1 22 1 0 0 0
71
+ 7 23 1 0 0 0
72
+ 7 24 1 0 0 0
73
+ 8 25 1 0 0 0
74
+ 9 26 1 0 0 0
75
+ 10 27 1 0 0 0
76
+ 10 28 1 0 0 0
77
+ 14 29 1 0 0 0
78
+ 15 30 1 0 0 0
79
+ 16 31 1 0 0 0
80
+ 16 32 1 0 0 0
81
+ 16 33 1 0 0 0
82
+ 17 34 1 0 0 0
83
+ 17 35 1 0 0 0
84
+ 18 36 1 0 0 0
85
+ 20 37 1 0 0 0
86
+ 20 38 1 0 0 0
87
+ 20 39 1 0 0 0
88
+ 21 40 1 0 0 0
89
+ 21 41 1 0 0 0
90
+ 21 42 1 0 0 0
91
+ M END
92
+ $$$$
1uwb/1uwb_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1uwb/1uwb_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1y19/1y19_ligand.mol2 ADDED
@@ -0,0 +1,379 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1y19_ligand
7
+ 179 184 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 17.0320 33.3440 21.1770 N.4 1 SER 0.2396
14
+ 2 CA 15.5720 33.5720 21.3570 C.3 1 SER 0.0885
15
+ 3 C 14.7750 32.2620 21.3190 C.2 1 SER 0.2291
16
+ 4 O 15.3030 31.1890 21.6110 O.2 1 SER -0.3906
17
+ 5 CB 15.0570 34.5300 20.2790 C.3 1 SER 0.1041
18
+ 6 OG 13.7160 34.9200 20.5280 O.3 1 SER -0.3870
19
+ 7 N 13.5050 32.3600 20.9430 N.am 1 TRP -0.2599
20
+ 8 CA 12.6060 31.2120 20.8960 C.3 1 TRP 0.1353
21
+ 9 C 13.0760 29.9450 20.1830 C.2 1 TRP 0.2052
22
+ 10 O 13.7070 29.9940 19.1290 O.2 1 TRP -0.3942
23
+ 11 CB 11.2630 31.6310 20.2920 C.3 1 TRP 0.0042
24
+ 12 CG 10.4820 32.5780 21.1380 C.2 1 TRP -0.0418
25
+ 13 CD1 10.0900 33.8370 20.8030 C.2 1 TRP 0.0167
26
+ 14 CD2 9.9770 32.3360 22.4580 C.ar 1 TRP -0.0214
27
+ 15 NE1 9.3710 34.4000 21.8300 N.pl3 1 TRP -0.2890
28
+ 16 CE2 9.2880 33.5010 22.8600 C.ar 1 TRP 0.0603
29
+ 17 CE3 10.0440 31.2490 23.3410 C.ar 1 TRP -0.0747
30
+ 18 CZ2 8.6620 33.6100 24.1100 C.ar 1 TRP -0.0443
31
+ 19 CZ3 9.4220 31.3580 24.5830 C.ar 1 TRP -0.0792
32
+ 20 CH2 8.7430 32.5320 24.9550 C.ar 1 TRP -0.0768
33
+ 21 N 12.7350 28.8080 20.7800 N.am 1 VAL -0.2634
34
+ 22 CA 13.0510 27.4950 20.2380 C.3 1 VAL 0.1333
35
+ 23 C 11.7420 26.7220 20.3270 C.2 1 VAL 0.2043
36
+ 24 O 11.1990 26.5310 21.4130 O.2 1 VAL -0.3944
37
+ 25 CB 14.1300 26.7780 21.0660 C.3 1 VAL -0.0063
38
+ 26 CG1 14.4100 25.3960 20.4760 C.3 1 VAL -0.0584
39
+ 27 CG2 15.3940 27.6180 21.0920 C.3 1 VAL -0.0584
40
+ 28 N 11.2330 26.2880 19.1820 N.am 1 TYR -0.2621
41
+ 29 CA 9.9610 25.5830 19.1400 C.3 1 TYR 0.1390
42
+ 30 C 10.0150 24.0860 19.3430 C.2 1 TYR 0.2058
43
+ 31 O 10.9500 23.4160 18.9180 O.2 1 TYR -0.3942
44
+ 32 CB 9.2440 25.8960 17.8270 C.3 1 TYR 0.0163
45
+ 33 CG 8.8970 27.3570 17.6940 C.ar 1 TYR -0.0493
46
+ 34 CD1 9.8980 28.3250 17.5770 C.ar 1 TYR -0.0685
47
+ 35 CD2 7.5700 27.7820 17.7380 C.ar 1 TYR -0.0685
48
+ 36 CE1 9.5870 29.6780 17.5100 C.ar 1 TYR -0.0398
49
+ 37 CE2 7.2460 29.1360 17.6730 C.ar 1 TYR -0.0398
50
+ 38 CZ 8.2580 30.0760 17.5600 C.ar 1 TYR 0.0805
51
+ 39 OH 7.9370 31.4120 17.5010 O.3 1 TYR -0.3376
52
+ 40 N 8.9940 23.5740 20.0160 N.am 1 SER -0.2614
53
+ 41 CA 8.8840 22.1500 20.2770 C.3 1 SER 0.1541
54
+ 42 C 8.2700 21.4870 19.0580 C.2 1 SER 0.2087
55
+ 43 O 7.2490 21.9430 18.5470 O.2 1 SER -0.3941
56
+ 44 CB 7.9840 21.8860 21.4860 C.3 1 SER 0.0843
57
+ 45 OG 7.6720 20.5060 21.5830 O.3 1 SER -0.3903
58
+ 46 N 8.8970 20.4140 18.5640 N.am 1 PRO -0.2498
59
+ 47 CA 8.3940 19.6910 17.3960 C.3 1 PRO 0.1338
60
+ 48 C 6.9790 19.1560 17.6240 C.2 1 PRO 0.2041
61
+ 49 O 6.1930 19.0370 16.6850 O.2 1 PRO -0.3944
62
+ 50 CB 9.4210 18.5810 17.2270 C.3 1 PRO -0.0104
63
+ 51 CG 10.6870 19.2680 17.6380 C.3 1 PRO -0.0281
64
+ 52 CD 10.2580 19.9670 18.9040 C.3 1 PRO 0.0369
65
+ 53 N 6.6710 18.8410 18.8800 N.am 1 LEU -0.2637
66
+ 54 CA 5.3620 18.3190 19.2590 C.3 1 LEU 0.1312
67
+ 55 C 4.2090 19.2470 18.8950 C.2 1 LEU 0.2040
68
+ 56 O 3.0590 18.8170 18.8480 O.2 1 LEU -0.3944
69
+ 57 CB 5.3250 18.0180 20.7610 C.3 1 LEU -0.0101
70
+ 58 CG 5.7080 16.6040 21.2200 C.3 1 LEU -0.0425
71
+ 59 CD1 7.0150 16.1600 20.5780 C.3 1 LEU -0.0625
72
+ 60 CD2 5.8300 16.5890 22.7280 C.3 1 LEU -0.0625
73
+ 61 N 4.5070 20.5160 18.6400 N.am 1 HIS -0.2619
74
+ 62 CA 3.4650 21.4600 18.2680 C.3 1 HIS 0.1421
75
+ 63 C 3.4780 21.8650 16.7950 C.2 1 HIS 0.2061
76
+ 64 O 2.7470 22.7680 16.3900 O.2 1 HIS -0.3942
77
+ 65 CB 3.5150 22.7050 19.1590 C.3 1 HIS 0.0427
78
+ 66 CG 2.8190 22.5290 20.4740 C.2 1 HIS 0.0561
79
+ 67 ND1 2.1700 23.5620 21.1160 N.pl3 1 HIS -0.2623
80
+ 68 CD2 2.6660 21.4400 21.2660 C.2 1 HIS -0.0276
81
+ 69 CE1 1.6460 23.1170 22.2440 C.2 1 HIS 0.0875
82
+ 70 NE2 1.9330 21.8330 22.3600 N.2 1 HIS -0.3437
83
+ 71 N 4.3180 21.2070 16.0000 N.am 1 TYR -0.2620
84
+ 72 CA 4.3750 21.4590 14.5630 C.3 1 TYR 0.1390
85
+ 73 C 3.1010 20.8240 13.9980 C.2 1 TYR 0.2058
86
+ 74 O 2.5320 19.9260 14.6220 O.2 1 TYR -0.3942
87
+ 75 CB 5.6130 20.7880 13.9440 C.3 1 TYR 0.0163
88
+ 76 CG 6.9200 21.5270 14.1710 C.ar 1 TYR -0.0493
89
+ 77 CD1 8.1470 20.9200 13.8940 C.ar 1 TYR -0.0685
90
+ 78 CD2 6.9290 22.8430 14.6290 C.ar 1 TYR -0.0685
91
+ 79 CE1 9.3460 21.6100 14.0670 C.ar 1 TYR -0.0398
92
+ 80 CE2 8.1180 23.5420 14.8040 C.ar 1 TYR -0.0398
93
+ 81 CZ 9.3240 22.9260 14.5220 C.ar 1 TYR 0.0805
94
+ 82 OH 10.5000 23.6350 14.6850 O.3 1 TYR -0.3376
95
+ 83 N 2.6440 21.2870 12.8390 N.am 1 SER -0.2614
96
+ 84 CA 1.4420 20.7250 12.2420 C.3 1 SER 0.1539
97
+ 85 C 1.6810 19.2370 12.0700 C.2 1 SER 0.2063
98
+ 86 O 2.8250 18.8060 11.9190 O.2 1 SER -0.3943
99
+ 87 CB 1.1710 21.3590 10.8830 C.3 1 SER 0.0843
100
+ 88 OG 2.1940 21.0170 9.9660 O.3 1 SER -0.3903
101
+ 89 N 0.6070 18.4540 12.0920 N.am 1 ALA -0.2626
102
+ 90 CA 0.7130 17.0010 11.9490 C.3 1 ALA 0.1392
103
+ 91 C 1.4830 16.5740 10.7020 C.2 1 ALA 0.2568
104
+ 92 O 2.3120 15.6660 10.7540 O.2 1 ALA -0.3680
105
+ 93 CB -0.6670 16.3790 11.9420 C.3 1 ALA -0.0230
106
+ 94 O1 1.2552 17.1905 9.5458 O.3 1 ALA -0.2910
107
+ 95 H1 17.5164 34.2274 21.2084 H 1 SER 0.2016
108
+ 96 H2 17.1958 32.9025 20.2858 H 1 SER 0.2016
109
+ 97 H3 17.3725 32.7478 21.9150 H 1 SER 0.2016
110
+ 98 H4 15.4173 34.0377 22.3415 H 1 SER 0.1122
111
+ 99 H5 15.1077 34.0285 19.3013 H 1 SER 0.0640
112
+ 100 H6 15.6933 35.4271 20.2644 H 1 SER 0.0640
113
+ 101 H7 13.6659 35.3582 21.3694 H 1 SER 0.2099
114
+ 102 H8 13.1504 33.2577 20.6813 H 1 TRP 0.1886
115
+ 103 H9 12.4306 30.9254 21.9434 H 1 TRP 0.0815
116
+ 104 H10 10.6569 30.7262 20.1373 H 1 TRP 0.0397
117
+ 105 H11 11.4561 32.1133 19.3224 H 1 TRP 0.0397
118
+ 106 H12 10.3138 34.3280 19.8571 H 1 TRP 0.0795
119
+ 107 H13 8.9610 35.3449 21.8258 H 1 TRP 0.2216
120
+ 108 H14 10.5690 30.3423 23.0631 H 1 TRP 0.0540
121
+ 109 H15 8.1340 34.5119 24.3979 H 1 TRP 0.0541
122
+ 110 H16 9.4621 30.5239 25.2741 H 1 TRP 0.0510
123
+ 111 H17 8.2734 32.5865 25.9305 H 1 TRP 0.0530
124
+ 112 H18 12.2361 28.8570 21.6453 H 1 VAL 0.1883
125
+ 113 H19 13.3868 27.5805 19.1940 H 1 VAL 0.0802
126
+ 114 H20 13.7656 26.6543 22.0965 H 1 VAL 0.0343
127
+ 115 H21 15.1826 24.8914 21.0748 H 1 VAL 0.0234
128
+ 116 H22 14.7620 25.5042 19.4395 H 1 VAL 0.0234
129
+ 117 H23 13.4870 24.7978 20.4892 H 1 VAL 0.0234
130
+ 118 H24 15.1688 28.6061 21.5196 H 1 VAL 0.0234
131
+ 119 H25 15.7743 27.7401 20.0671 H 1 VAL 0.0234
132
+ 120 H26 16.1549 27.1166 21.7082 H 1 VAL 0.0234
133
+ 121 H27 11.7331 26.4484 18.3310 H 1 TYR 0.1885
134
+ 122 H28 9.3521 25.9880 19.9618 H 1 TYR 0.0821
135
+ 123 H29 8.3158 25.3074 17.7826 H 1 TYR 0.0453
136
+ 124 H30 9.8991 25.6113 16.9905 H 1 TYR 0.0453
137
+ 125 H31 10.9360 28.0150 17.5378 H 1 TYR 0.0530
138
+ 126 H32 6.7774 27.0475 17.8242 H 1 TYR 0.0530
139
+ 127 H33 10.3756 30.4162 17.4195 H 1 TYR 0.0525
140
+ 128 H34 6.2096 29.4516 17.7106 H 1 TYR 0.0525
141
+ 129 H35 8.7332 31.9248 17.4253 H 1 TYR 0.2458
142
+ 130 H36 8.2790 24.1862 20.3536 H 1 SER 0.1884
143
+ 131 H37 9.8839 21.7329 20.4670 H 1 SER 0.0823
144
+ 132 H38 7.0525 22.4605 21.3758 H 1 SER 0.0606
145
+ 133 H39 8.5050 22.2042 22.4011 H 1 SER 0.0606
146
+ 134 H40 7.1136 20.3610 22.3378 H 1 SER 0.2097
147
+ 135 H41 8.3845 20.3438 16.5107 H 1 PRO 0.0802
148
+ 136 H42 9.4722 18.2386 16.1829 H 1 PRO 0.0313
149
+ 137 H43 9.1983 17.7264 17.8827 H 1 PRO 0.0313
150
+ 138 H44 11.4914 18.5434 17.8328 H 1 PRO 0.0287
151
+ 139 H45 11.0186 19.9877 16.8751 H 1 PRO 0.0287
152
+ 140 H46 10.2490 19.2747 19.7588 H 1 PRO 0.0524
153
+ 141 H47 10.9137 20.8207 19.1304 H 1 PRO 0.0524
154
+ 142 H48 7.3629 18.9668 19.5910 H 1 LEU 0.1883
155
+ 143 H49 5.2131 17.3747 18.7149 H 1 LEU 0.0800
156
+ 144 H50 4.2987 18.2082 21.1080 H 1 LEU 0.0315
157
+ 145 H51 6.0144 18.7200 21.2528 H 1 LEU 0.0315
158
+ 146 H52 4.9138 15.9051 20.9188 H 1 LEU 0.0298
159
+ 147 H53 7.2667 15.1461 20.9223 H 1 LEU 0.0232
160
+ 148 H54 7.8186 16.8544 20.8642 H 1 LEU 0.0232
161
+ 149 H55 6.9041 16.1586 19.4836 H 1 LEU 0.0232
162
+ 150 H56 4.8787 16.9119 23.1760 H 1 LEU 0.0232
163
+ 151 H57 6.6325 17.2746 23.0378 H 1 LEU 0.0232
164
+ 152 H58 6.0674 15.5697 23.0666 H 1 LEU 0.0232
165
+ 153 H59 5.4559 20.8250 18.7043 H 1 HIS 0.1885
166
+ 154 H60 2.5033 20.9587 18.4522 H 1 HIS 0.0824
167
+ 155 H61 3.0372 23.5371 18.6212 H 1 HIS 0.0491
168
+ 156 H62 4.5692 22.9514 19.3537 H 1 HIS 0.0491
169
+ 157 H63 2.1040 24.5299 20.7701 H 1 HIS 0.2386
170
+ 158 H64 3.0518 20.4403 21.0718 H 1 HIS 0.0324
171
+ 159 H65 1.0742 23.7086 22.9574 H 1 HIS 0.1149
172
+ 160 H66 4.9271 20.5209 16.3978 H 1 TYR 0.1885
173
+ 161 H67 4.3973 22.5396 14.3586 H 1 TYR 0.0821
174
+ 162 H68 5.4508 20.7056 12.8592 H 1 TYR 0.0453
175
+ 163 H69 5.7094 19.7818 14.3778 H 1 TYR 0.0453
176
+ 164 H70 8.1674 19.8960 13.5388 H 1 TYR 0.0530
177
+ 165 H71 5.9883 23.3325 14.8538 H 1 TYR 0.0530
178
+ 166 H72 10.2904 21.1247 13.8485 H 1 TYR 0.0525
179
+ 167 H73 8.1000 24.5657 15.1600 H 1 TYR 0.0525
180
+ 168 H74 11.2367 23.0817 14.4535 H 1 TYR 0.2458
181
+ 169 H75 3.1298 22.0270 12.3739 H 1 SER 0.1884
182
+ 170 H76 0.5801 20.8957 12.9038 H 1 SER 0.0823
183
+ 171 H77 1.1347 22.4528 10.9941 H 1 SER 0.0606
184
+ 172 H78 0.2054 20.9970 10.5002 H 1 SER 0.0606
185
+ 173 H79 2.2260 20.0728 9.8666 H 1 SER 0.2097
186
+ 174 H80 -0.2958 18.8678 12.2091 H 1 ALA 0.1884
187
+ 175 H81 1.2588 16.6193 12.8244 H 1 ALA 0.0813
188
+ 176 H82 -0.5769 15.2880 11.8342 H 1 ALA 0.0278
189
+ 177 H83 -1.2474 16.7839 11.0999 H 1 ALA 0.0278
190
+ 178 H84 -1.1795 16.6130 12.8868 H 1 ALA 0.0278
191
+ 179 H85 2.0598 17.5909 9.2378 H 1 ALA 0.2540
192
+ @<TRIPOS>BOND
193
+ 1 2 1 1
194
+ 2 2 5 1
195
+ 3 3 2 1
196
+ 4 3 4 2
197
+ 5 5 6 1
198
+ 6 8 7 1
199
+ 7 8 11 1
200
+ 8 9 8 1
201
+ 9 9 10 2
202
+ 10 11 12 1
203
+ 11 12 13 2
204
+ 12 12 14 1
205
+ 13 14 17 ar
206
+ 14 14 16 ar
207
+ 15 16 18 ar
208
+ 16 16 15 1
209
+ 17 13 15 1
210
+ 18 18 20 ar
211
+ 19 19 20 ar
212
+ 20 17 19 ar
213
+ 21 7 3 am
214
+ 22 22 21 1
215
+ 23 22 25 1
216
+ 24 23 22 1
217
+ 25 23 24 2
218
+ 26 25 27 1
219
+ 27 25 26 1
220
+ 28 21 9 am
221
+ 29 29 28 1
222
+ 30 29 32 1
223
+ 31 30 29 1
224
+ 32 30 31 2
225
+ 33 32 33 1
226
+ 34 33 34 ar
227
+ 35 33 35 ar
228
+ 36 35 37 ar
229
+ 37 37 38 ar
230
+ 38 38 39 1
231
+ 39 36 38 ar
232
+ 40 34 36 ar
233
+ 41 28 23 am
234
+ 42 41 40 1
235
+ 43 41 44 1
236
+ 44 42 41 1
237
+ 45 42 43 2
238
+ 46 44 45 1
239
+ 47 40 30 am
240
+ 48 48 47 1
241
+ 49 47 50 1
242
+ 50 47 46 1
243
+ 51 46 52 1
244
+ 52 52 51 1
245
+ 53 50 51 1
246
+ 54 48 49 2
247
+ 55 46 42 am
248
+ 56 54 53 1
249
+ 57 54 57 1
250
+ 58 55 54 1
251
+ 59 55 56 2
252
+ 60 57 58 1
253
+ 61 58 59 1
254
+ 62 58 60 1
255
+ 63 53 48 am
256
+ 64 62 61 1
257
+ 65 62 65 1
258
+ 66 63 62 1
259
+ 67 63 64 2
260
+ 68 65 66 1
261
+ 69 66 67 1
262
+ 70 66 68 2
263
+ 71 68 70 1
264
+ 72 70 69 2
265
+ 73 67 69 1
266
+ 74 61 55 am
267
+ 75 72 71 1
268
+ 76 72 75 1
269
+ 77 73 72 1
270
+ 78 73 74 2
271
+ 79 75 76 1
272
+ 80 76 77 ar
273
+ 81 76 78 ar
274
+ 82 78 80 ar
275
+ 83 80 81 ar
276
+ 84 81 82 1
277
+ 85 79 81 ar
278
+ 86 77 79 ar
279
+ 87 71 63 am
280
+ 88 84 83 1
281
+ 89 84 87 1
282
+ 90 85 84 1
283
+ 91 85 86 2
284
+ 92 87 88 1
285
+ 93 83 73 am
286
+ 94 89 90 1
287
+ 95 90 93 1
288
+ 96 90 91 1
289
+ 97 91 92 2
290
+ 98 85 89 am
291
+ 99 91 94 1
292
+ 100 1 95 1
293
+ 101 1 96 1
294
+ 102 1 97 1
295
+ 103 2 98 1
296
+ 104 5 99 1
297
+ 105 5 100 1
298
+ 106 6 101 1
299
+ 107 7 102 1
300
+ 108 8 103 1
301
+ 109 11 104 1
302
+ 110 11 105 1
303
+ 111 13 106 1
304
+ 112 15 107 1
305
+ 113 17 108 1
306
+ 114 18 109 1
307
+ 115 19 110 1
308
+ 116 20 111 1
309
+ 117 21 112 1
310
+ 118 22 113 1
311
+ 119 25 114 1
312
+ 120 26 115 1
313
+ 121 26 116 1
314
+ 122 26 117 1
315
+ 123 27 118 1
316
+ 124 27 119 1
317
+ 125 27 120 1
318
+ 126 28 121 1
319
+ 127 29 122 1
320
+ 128 32 123 1
321
+ 129 32 124 1
322
+ 130 34 125 1
323
+ 131 35 126 1
324
+ 132 36 127 1
325
+ 133 37 128 1
326
+ 134 39 129 1
327
+ 135 40 130 1
328
+ 136 41 131 1
329
+ 137 44 132 1
330
+ 138 44 133 1
331
+ 139 45 134 1
332
+ 140 47 135 1
333
+ 141 50 136 1
334
+ 142 50 137 1
335
+ 143 51 138 1
336
+ 144 51 139 1
337
+ 145 52 140 1
338
+ 146 52 141 1
339
+ 147 53 142 1
340
+ 148 54 143 1
341
+ 149 57 144 1
342
+ 150 57 145 1
343
+ 151 58 146 1
344
+ 152 59 147 1
345
+ 153 59 148 1
346
+ 154 59 149 1
347
+ 155 60 150 1
348
+ 156 60 151 1
349
+ 157 60 152 1
350
+ 158 61 153 1
351
+ 159 62 154 1
352
+ 160 65 155 1
353
+ 161 65 156 1
354
+ 162 67 157 1
355
+ 163 68 158 1
356
+ 164 69 159 1
357
+ 165 71 160 1
358
+ 166 72 161 1
359
+ 167 75 162 1
360
+ 168 75 163 1
361
+ 169 77 164 1
362
+ 170 78 165 1
363
+ 171 79 166 1
364
+ 172 80 167 1
365
+ 173 82 168 1
366
+ 174 83 169 1
367
+ 175 84 170 1
368
+ 176 87 171 1
369
+ 177 87 172 1
370
+ 178 88 173 1
371
+ 179 89 174 1
372
+ 180 90 175 1
373
+ 181 93 176 1
374
+ 182 93 177 1
375
+ 183 93 178 1
376
+ 184 94 179 1
377
+ @<TRIPOS>SUBSTRUCTURE
378
+ 1 SER 1
379
+
1y19/1y19_ligand.sdf ADDED
@@ -0,0 +1,365 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1y19_ligand
2
+ -I-interpret-
3
+
4
+ 177182 0 0 0 0 0 0 0 0999 V2000
5
+ 17.0320 33.3440 21.1770 N 0 3 0 0 0
6
+ 15.5720 33.5720 21.3570 C 0 0 0 0 0
7
+ 14.7750 32.2620 21.3190 C 0 0 0 0 0
8
+ 15.3030 31.1890 21.6110 O 0 0 0 0 0
9
+ 15.0570 34.5300 20.2790 C 0 0 0 0 0
10
+ 13.7160 34.9200 20.5280 O 0 0 0 0 0
11
+ 13.5050 32.3600 20.9430 N 0 0 0 0 0
12
+ 12.6060 31.2120 20.8960 C 0 0 0 0 0
13
+ 13.0760 29.9450 20.1830 C 0 0 0 0 0
14
+ 13.7070 29.9940 19.1290 O 0 0 0 0 0
15
+ 11.2630 31.6310 20.2920 C 0 0 0 0 0
16
+ 10.4820 32.5780 21.1380 C 0 0 0 0 0
17
+ 10.0900 33.8370 20.8030 C 0 0 0 0 0
18
+ 9.9770 32.3360 22.4580 C 0 0 0 0 0
19
+ 9.3710 34.4000 21.8300 N 0 0 0 0 0
20
+ 9.2880 33.5010 22.8600 C 0 0 0 0 0
21
+ 10.0440 31.2490 23.3410 C 0 0 0 0 0
22
+ 8.6620 33.6100 24.1100 C 0 0 0 0 0
23
+ 9.4220 31.3580 24.5830 C 0 0 0 0 0
24
+ 8.7430 32.5320 24.9550 C 0 0 0 0 0
25
+ 12.7350 28.8080 20.7800 N 0 0 0 0 0
26
+ 13.0510 27.4950 20.2380 C 0 0 0 0 0
27
+ 11.7420 26.7220 20.3270 C 0 0 0 0 0
28
+ 11.1990 26.5310 21.4130 O 0 0 0 0 0
29
+ 14.1300 26.7780 21.0660 C 0 0 0 0 0
30
+ 14.4100 25.3960 20.4760 C 0 0 0 0 0
31
+ 15.3940 27.6180 21.0920 C 0 0 0 0 0
32
+ 11.2330 26.2880 19.1820 N 0 0 0 0 0
33
+ 9.9610 25.5830 19.1400 C 0 0 0 0 0
34
+ 10.0150 24.0860 19.3430 C 0 0 0 0 0
35
+ 10.9500 23.4160 18.9180 O 0 0 0 0 0
36
+ 9.2440 25.8960 17.8270 C 0 0 0 0 0
37
+ 8.8970 27.3570 17.6940 C 0 0 0 0 0
38
+ 9.8980 28.3250 17.5770 C 0 0 0 0 0
39
+ 7.5700 27.7820 17.7380 C 0 0 0 0 0
40
+ 9.5870 29.6780 17.5100 C 0 0 0 0 0
41
+ 7.2460 29.1360 17.6730 C 0 0 0 0 0
42
+ 8.2580 30.0760 17.5600 C 0 0 0 0 0
43
+ 7.9370 31.4120 17.5010 O 0 0 0 0 0
44
+ 8.9940 23.5740 20.0160 N 0 0 0 0 0
45
+ 8.8840 22.1500 20.2770 C 0 0 0 0 0
46
+ 8.2700 21.4870 19.0580 C 0 0 0 0 0
47
+ 7.2490 21.9430 18.5470 O 0 0 0 0 0
48
+ 7.9840 21.8860 21.4860 C 0 0 0 0 0
49
+ 7.6720 20.5060 21.5830 O 0 0 0 0 0
50
+ 8.8970 20.4140 18.5640 N 0 0 0 0 0
51
+ 8.3940 19.6910 17.3960 C 0 0 0 0 0
52
+ 6.9790 19.1560 17.6240 C 0 0 0 0 0
53
+ 6.1930 19.0370 16.6850 O 0 0 0 0 0
54
+ 9.4210 18.5810 17.2270 C 0 0 0 0 0
55
+ 10.6870 19.2680 17.6380 C 0 0 0 0 0
56
+ 10.2580 19.9670 18.9040 C 0 0 0 0 0
57
+ 6.6710 18.8410 18.8800 N 0 0 0 0 0
58
+ 5.3620 18.3190 19.2590 C 0 0 0 0 0
59
+ 4.2090 19.2470 18.8950 C 0 0 0 0 0
60
+ 3.0590 18.8170 18.8480 O 0 0 0 0 0
61
+ 5.3250 18.0180 20.7610 C 0 0 0 0 0
62
+ 5.7080 16.6040 21.2200 C 0 0 0 0 0
63
+ 7.0150 16.1600 20.5780 C 0 0 0 0 0
64
+ 5.8300 16.5890 22.7280 C 0 0 0 0 0
65
+ 4.5070 20.5160 18.6400 N 0 0 0 0 0
66
+ 3.4650 21.4600 18.2680 C 0 0 0 0 0
67
+ 3.4780 21.8650 16.7950 C 0 0 0 0 0
68
+ 2.7470 22.7680 16.3900 O 0 0 0 0 0
69
+ 3.5150 22.7050 19.1590 C 0 0 0 0 0
70
+ 2.8190 22.5290 20.4740 C 0 0 0 0 0
71
+ 2.1700 23.5620 21.1160 N 0 0 0 0 0
72
+ 2.6660 21.4400 21.2660 C 0 0 0 0 0
73
+ 1.6460 23.1170 22.2440 C 0 0 0 0 0
74
+ 1.9330 21.8330 22.3600 N 0 0 0 0 0
75
+ 4.3180 21.2070 16.0000 N 0 0 0 0 0
76
+ 4.3750 21.4590 14.5630 C 0 0 0 0 0
77
+ 3.1010 20.8240 13.9980 C 0 0 0 0 0
78
+ 2.5320 19.9260 14.6220 O 0 0 0 0 0
79
+ 5.6130 20.7880 13.9440 C 0 0 0 0 0
80
+ 6.9200 21.5270 14.1710 C 0 0 0 0 0
81
+ 8.1470 20.9200 13.8940 C 0 0 0 0 0
82
+ 6.9290 22.8430 14.6290 C 0 0 0 0 0
83
+ 9.3460 21.6100 14.0670 C 0 0 0 0 0
84
+ 8.1180 23.5420 14.8040 C 0 0 0 0 0
85
+ 9.3240 22.9260 14.5220 C 0 0 0 0 0
86
+ 10.5000 23.6350 14.6850 O 0 0 0 0 0
87
+ 2.6440 21.2870 12.8390 N 0 0 0 0 0
88
+ 1.4420 20.7250 12.2420 C 0 0 0 0 0
89
+ 1.6810 19.2370 12.0700 C 0 0 0 0 0
90
+ 2.8250 18.8060 11.9190 O 0 0 0 0 0
91
+ 1.1710 21.3590 10.8830 C 0 0 0 0 0
92
+ 2.1940 21.0170 9.9660 O 0 0 0 0 0
93
+ 0.6070 18.4540 12.0920 N 0 0 0 0 0
94
+ 0.7130 17.0010 11.9490 C 0 0 0 0 0
95
+ 1.4830 16.5740 10.7020 C 0 0 0 0 0
96
+ 2.3120 15.6660 10.7540 O 0 0 0 0 0
97
+ -0.6670 16.3790 11.9420 C 0 0 0 0 0
98
+ 1.2552 17.1905 9.5458 O 0 0 0 0 0
99
+ 17.5211 34.2385 21.2089 H 0 0 0 0 0
100
+ 17.3753 32.7406 21.9242 H 0 0 0 0 0
101
+ 17.1965 32.8972 20.2749 H 0 0 0 0 0
102
+ 15.4272 34.0146 22.3425 H 0 0 0 0 0
103
+ 15.0952 34.0196 19.3166 H 0 0 0 0 0
104
+ 15.6826 35.4226 20.2828 H 0 0 0 0 0
105
+ 13.4243 35.5184 19.8364 H 0 0 0 0 0
106
+ 13.1433 33.2756 20.6761 H 0 0 0 0 0
107
+ 12.5470 30.9194 21.9443 H 0 0 0 0 0
108
+ 10.6633 30.7274 20.1828 H 0 0 0 0 0
109
+ 11.4776 32.1405 19.3526 H 0 0 0 0 0
110
+ 10.3140 34.3285 19.8562 H 0 0 0 0 0
111
+ 10.5719 30.3372 23.0615 H 0 0 0 0 0
112
+ 8.1311 34.5169 24.3995 H 0 0 0 0 0
113
+ 9.4624 30.5192 25.2780 H 0 0 0 0 0
114
+ 8.2708 32.5868 25.9359 H 0 0 0 0 0
115
+ 12.2261 28.8580 21.6626 H 0 0 0 0 0
116
+ 13.4433 27.5700 19.2238 H 0 0 0 0 0
117
+ 13.7760 26.6477 22.0886 H 0 0 0 0 0
118
+ 13.4947 24.8043 20.4896 H 0 0 0 0 0
119
+ 14.7587 25.5046 19.4490 H 0 0 0 0 0
120
+ 15.1756 24.8970 21.0701 H 0 0 0 0 0
121
+ 15.7543 27.7617 20.0733 H 0 0 0 0 0
122
+ 15.1758 28.5867 21.5416 H 0 0 0 0 0
123
+ 16.1565 27.1067 21.6797 H 0 0 0 0 0
124
+ 11.7431 26.4516 18.3140 H 0 0 0 0 0
125
+ 9.4131 25.9570 20.0049 H 0 0 0 0 0
126
+ 8.3151 25.3261 17.8065 H 0 0 0 0 0
127
+ 9.9125 25.6327 17.0073 H 0 0 0 0 0
128
+ 10.9417 28.0133 17.5376 H 0 0 0 0 0
129
+ 6.7730 27.0435 17.8246 H 0 0 0 0 0
130
+ 10.3799 30.4203 17.4190 H 0 0 0 0 0
131
+ 6.2039 29.4534 17.7108 H 0 0 0 0 0
132
+ 8.7415 31.9302 17.4245 H 0 0 0 0 0
133
+ 8.2647 24.1985 20.3604 H 0 0 0 0 0
134
+ 9.8756 21.7485 20.4857 H 0 0 0 0 0
135
+ 7.0589 22.4502 21.3679 H 0 0 0 0 0
136
+ 8.5078 22.1945 22.3907 H 0 0 0 0 0
137
+ 7.1077 20.3595 22.3457 H 0 0 0 0 0
138
+ 8.2942 20.3131 16.5065 H 0 0 0 0 0
139
+ 9.4572 18.1748 16.2162 H 0 0 0 0 0
140
+ 9.1992 17.6922 17.8177 H 0 0 0 0 0
141
+ 11.5251 18.5859 17.7807 H 0 0 0 0 0
142
+ 11.0802 19.9450 16.8795 H 0 0 0 0 0
143
+ 10.2931 19.3245 19.7838 H 0 0 0 0 0
144
+ 10.9205 20.7837 19.1907 H 0 0 0 0 0
145
+ 7.3767 18.9693 19.6052 H 0 0 0 0 0
146
+ 5.2235 17.4024 18.6857 H 0 0 0 0 0
147
+ 4.2839 18.1469 21.0570 H 0 0 0 0 0
148
+ 6.0678 18.6790 21.2076 H 0 0 0 0 0
149
+ 4.9308 15.9059 20.9090 H 0 0 0 0 0
150
+ 6.9038 16.1591 19.4937 H 0 0 0 0 0
151
+ 7.8104 16.8489 20.8623 H 0 0 0 0 0
152
+ 7.2633 15.1553 20.9199 H 0 0 0 0 0
153
+ 6.6000 17.2963 23.0360 H 0 0 0 0 0
154
+ 4.8756 16.8731 23.1713 H 0 0 0 0 0
155
+ 6.1019 15.5868 23.0593 H 0 0 0 0 0
156
+ 5.4749 20.8312 18.7056 H 0 0 0 0 0
157
+ 2.5263 20.9287 18.4250 H 0 0 0 0 0
158
+ 3.0082 23.5093 18.6258 H 0 0 0 0 0
159
+ 4.5637 22.9146 19.3695 H 0 0 0 0 0
160
+ 3.0522 20.4394 21.0716 H 0 0 0 0 0
161
+ 1.0737 23.7092 22.9581 H 0 0 0 0 0
162
+ 4.9393 20.5072 16.4057 H 0 0 0 0 0
163
+ 4.4437 22.5240 14.3415 H 0 0 0 0 0
164
+ 5.4503 20.7574 12.8666 H 0 0 0 0 0
165
+ 5.7148 19.8126 14.4198 H 0 0 0 0 0
166
+ 8.1675 19.8904 13.5369 H 0 0 0 0 0
167
+ 5.9831 23.3352 14.8550 H 0 0 0 0 0
168
+ 10.2956 21.1220 13.8473 H 0 0 0 0 0
169
+ 8.0999 24.5714 15.1620 H 0 0 0 0 0
170
+ 11.2445 23.0759 14.4511 H 0 0 0 0 0
171
+ 3.1395 22.0418 12.3646 H 0 0 0 0 0
172
+ 0.5787 20.9164 12.8793 H 0 0 0 0 0
173
+ 1.1433 22.4428 10.9960 H 0 0 0 0 0
174
+ 0.2172 20.9920 10.5039 H 0 0 0 0 0
175
+ 2.0092 21.4233 9.1161 H 0 0 0 0 0
176
+ -0.3138 18.8761 12.2115 H 0 0 0 0 0
177
+ 1.2817 16.6430 12.8072 H 0 0 0 0 0
178
+ -1.1737 16.6116 12.8786 H 0 0 0 0 0
179
+ -1.2411 16.7810 11.1072 H 0 0 0 0 0
180
+ -0.5764 15.2980 11.8352 H 0 0 0 0 0
181
+ 0.5871 17.8682 9.6720 H 0 0 0 0 0
182
+ 2 1 1 0 0 0
183
+ 2 5 1 0 0 0
184
+ 3 2 1 0 0 0
185
+ 3 4 2 0 0 0
186
+ 5 6 1 0 0 0
187
+ 8 7 1 0 0 0
188
+ 8 11 1 0 0 0
189
+ 9 8 1 0 0 0
190
+ 9 10 2 0 0 0
191
+ 11 12 1 0 0 0
192
+ 12 13 4 0 0 0
193
+ 12 14 4 0 0 0
194
+ 14 17 4 0 0 0
195
+ 14 16 4 0 0 0
196
+ 16 18 4 0 0 0
197
+ 16 15 4 0 0 0
198
+ 13 15 4 0 0 0
199
+ 18 20 4 0 0 0
200
+ 19 20 4 0 0 0
201
+ 17 19 4 0 0 0
202
+ 7 3 1 0 0 0
203
+ 22 21 1 0 0 0
204
+ 22 25 1 0 0 0
205
+ 23 22 1 0 0 0
206
+ 23 24 2 0 0 0
207
+ 25 27 1 0 0 0
208
+ 25 26 1 0 0 0
209
+ 21 9 1 0 0 0
210
+ 29 28 1 0 0 0
211
+ 29 32 1 0 0 0
212
+ 30 29 1 0 0 0
213
+ 30 31 2 0 0 0
214
+ 32 33 1 0 0 0
215
+ 33 34 4 0 0 0
216
+ 33 35 4 0 0 0
217
+ 35 37 4 0 0 0
218
+ 37 38 4 0 0 0
219
+ 38 39 1 0 0 0
220
+ 36 38 4 0 0 0
221
+ 34 36 4 0 0 0
222
+ 28 23 1 0 0 0
223
+ 41 40 1 0 0 0
224
+ 41 44 1 0 0 0
225
+ 42 41 1 0 0 0
226
+ 42 43 2 0 0 0
227
+ 44 45 1 0 0 0
228
+ 40 30 1 0 0 0
229
+ 48 47 1 0 0 0
230
+ 47 50 1 0 0 0
231
+ 47 46 1 0 0 0
232
+ 46 52 1 0 0 0
233
+ 52 51 1 0 0 0
234
+ 50 51 1 0 0 0
235
+ 48 49 2 0 0 0
236
+ 46 42 1 0 0 0
237
+ 54 53 1 0 0 0
238
+ 54 57 1 0 0 0
239
+ 55 54 1 0 0 0
240
+ 55 56 2 0 0 0
241
+ 57 58 1 0 0 0
242
+ 58 59 1 0 0 0
243
+ 58 60 1 0 0 0
244
+ 53 48 1 0 0 0
245
+ 62 61 1 0 0 0
246
+ 62 65 1 0 0 0
247
+ 63 62 1 0 0 0
248
+ 63 64 2 0 0 0
249
+ 65 66 1 0 0 0
250
+ 66 67 4 0 0 0
251
+ 66 68 4 0 0 0
252
+ 68 70 4 0 0 0
253
+ 70 69 4 0 0 0
254
+ 67 69 4 0 0 0
255
+ 61 55 1 0 0 0
256
+ 72 71 1 0 0 0
257
+ 72 75 1 0 0 0
258
+ 73 72 1 0 0 0
259
+ 73 74 2 0 0 0
260
+ 75 76 1 0 0 0
261
+ 76 77 4 0 0 0
262
+ 76 78 4 0 0 0
263
+ 78 80 4 0 0 0
264
+ 80 81 4 0 0 0
265
+ 81 82 1 0 0 0
266
+ 79 81 4 0 0 0
267
+ 77 79 4 0 0 0
268
+ 71 63 1 0 0 0
269
+ 84 83 1 0 0 0
270
+ 84 87 1 0 0 0
271
+ 85 84 1 0 0 0
272
+ 85 86 2 0 0 0
273
+ 87 88 1 0 0 0
274
+ 83 73 1 0 0 0
275
+ 89 90 1 0 0 0
276
+ 90 93 1 0 0 0
277
+ 90 91 1 0 0 0
278
+ 91 92 2 0 0 0
279
+ 85 89 1 0 0 0
280
+ 91 94 1 0 0 0
281
+ 1 95 1 0 0 0
282
+ 1 96 1 0 0 0
283
+ 1 97 1 0 0 0
284
+ 2 98 1 0 0 0
285
+ 5 99 1 0 0 0
286
+ 5100 1 0 0 0
287
+ 6101 1 0 0 0
288
+ 7102 1 0 0 0
289
+ 8103 1 0 0 0
290
+ 11104 1 0 0 0
291
+ 11105 1 0 0 0
292
+ 13106 1 0 0 0
293
+ 17107 1 0 0 0
294
+ 18108 1 0 0 0
295
+ 19109 1 0 0 0
296
+ 20110 1 0 0 0
297
+ 21111 1 0 0 0
298
+ 22112 1 0 0 0
299
+ 25113 1 0 0 0
300
+ 26114 1 0 0 0
301
+ 26115 1 0 0 0
302
+ 26116 1 0 0 0
303
+ 27117 1 0 0 0
304
+ 27118 1 0 0 0
305
+ 27119 1 0 0 0
306
+ 28120 1 0 0 0
307
+ 29121 1 0 0 0
308
+ 32122 1 0 0 0
309
+ 32123 1 0 0 0
310
+ 34124 1 0 0 0
311
+ 35125 1 0 0 0
312
+ 36126 1 0 0 0
313
+ 37127 1 0 0 0
314
+ 39128 1 0 0 0
315
+ 40129 1 0 0 0
316
+ 41130 1 0 0 0
317
+ 44131 1 0 0 0
318
+ 44132 1 0 0 0
319
+ 45133 1 0 0 0
320
+ 47134 1 0 0 0
321
+ 50135 1 0 0 0
322
+ 50136 1 0 0 0
323
+ 51137 1 0 0 0
324
+ 51138 1 0 0 0
325
+ 52139 1 0 0 0
326
+ 52140 1 0 0 0
327
+ 53141 1 0 0 0
328
+ 54142 1 0 0 0
329
+ 57143 1 0 0 0
330
+ 57144 1 0 0 0
331
+ 58145 1 0 0 0
332
+ 59146 1 0 0 0
333
+ 59147 1 0 0 0
334
+ 59148 1 0 0 0
335
+ 60149 1 0 0 0
336
+ 60150 1 0 0 0
337
+ 60151 1 0 0 0
338
+ 61152 1 0 0 0
339
+ 62153 1 0 0 0
340
+ 65154 1 0 0 0
341
+ 65155 1 0 0 0
342
+ 68156 1 0 0 0
343
+ 69157 1 0 0 0
344
+ 71158 1 0 0 0
345
+ 72159 1 0 0 0
346
+ 75160 1 0 0 0
347
+ 75161 1 0 0 0
348
+ 77162 1 0 0 0
349
+ 78163 1 0 0 0
350
+ 79164 1 0 0 0
351
+ 80165 1 0 0 0
352
+ 82166 1 0 0 0
353
+ 83167 1 0 0 0
354
+ 84168 1 0 0 0
355
+ 87169 1 0 0 0
356
+ 87170 1 0 0 0
357
+ 88171 1 0 0 0
358
+ 89172 1 0 0 0
359
+ 90173 1 0 0 0
360
+ 93174 1 0 0 0
361
+ 93175 1 0 0 0
362
+ 93176 1 0 0 0
363
+ 94177 1 0 0 0
364
+ M END
365
+ $$$$
1y19/1y19_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1y19/1y19_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2jds/2jds_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2jds/2jds_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2pmn/2pmn_ligand.mol2 ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:58 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2pmn_ligand
7
+ 43 45 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N4 -7.0100 -30.4760 -16.1160 N.1 1 K51 -0.3355
14
+ 2 C13 -7.9230 -31.1730 -16.2920 C.1 1 K51 0.0918
15
+ 3 C10 -8.9790 -31.8490 -16.5670 C.ar 1 K51 0.0879
16
+ 4 C11 -9.4110 -32.8210 -15.6750 C.ar 1 K51 -0.0333
17
+ 5 C12 -10.5550 -33.5620 -15.9570 C.ar 1 K51 -0.0485
18
+ 6 C7 -11.2670 -33.3570 -17.1340 C.ar 1 K51 0.0080
19
+ 7 C8 -10.8380 -32.3600 -18.0180 C.ar 1 K51 -0.0485
20
+ 8 C9 -9.6870 -31.6160 -17.7470 C.ar 1 K51 -0.0333
21
+ 9 C5 -12.5240 -34.1400 -17.3490 C.2 1 K51 0.1171
22
+ 10 C6 -13.3780 -34.6890 -16.4170 C.2 1 K51 -0.0074
23
+ 11 N3 -14.4000 -35.2280 -17.1240 N.2 1 K51 -0.3243
24
+ 12 C1 -14.1990 -35.0000 -18.4390 C.2 1 K51 0.1638
25
+ 13 C2 -14.9340 -35.3330 -19.5640 C.2 1 K51 0.0053
26
+ 14 C3 -14.4630 -34.9530 -20.8060 C.2 1 K51 0.0003
27
+ 15 C4 -13.2690 -34.2420 -20.9150 C.2 1 K51 0.1484
28
+ 16 N1 -12.5660 -33.9250 -19.8050 N.2 1 K51 -0.1440
29
+ 17 N2 -13.0600 -34.3250 -18.5620 N.pl3 1 K51 -0.1404
30
+ 18 N5 -12.8200 -33.8650 -22.1300 N.pl3 1 K51 -0.2985
31
+ 19 C14 -11.4320 -33.5160 -22.3460 C.3 1 K51 0.0631
32
+ 20 C15 -11.2480 -31.9960 -22.2590 C.3 1 K51 0.0669
33
+ 21 O1 -12.1630 -31.2950 -23.1080 O.3 1 K51 -0.3928
34
+ 22 C16 -10.9960 -34.1700 -23.6610 C.3 1 K51 -0.0220
35
+ 23 C17 -10.4040 -35.5350 -23.3420 C.3 1 K51 -0.0605
36
+ 24 C18 -10.0290 -33.3520 -24.5180 C.3 1 K51 -0.0605
37
+ 25 H1 -8.8583 -33.0026 -14.7603 H 1 K51 0.0698
38
+ 26 H2 -10.8957 -34.3092 -15.2494 H 1 K51 0.0598
39
+ 27 H3 -11.4042 -32.1634 -18.9213 H 1 K51 0.0598
40
+ 28 H4 -9.3462 -30.8630 -18.4483 H 1 K51 0.0698
41
+ 29 H5 -13.2562 -34.6894 -15.3348 H 1 K51 0.0587
42
+ 30 H6 -15.8680 -35.8853 -19.4715 H 1 K51 0.0752
43
+ 31 H7 -15.0260 -35.2096 -21.7022 H 1 K51 0.0696
44
+ 32 H8 -13.4789 -33.8247 -22.9207 H 1 K51 0.1795
45
+ 33 H9 -10.8281 -33.9588 -21.5402 H 1 K51 0.0575
46
+ 34 H10 -10.2204 -31.7449 -22.5606 H 1 K51 0.0580
47
+ 35 H11 -11.4132 -31.6773 -21.2192 H 1 K51 0.0580
48
+ 36 H12 -12.0170 -30.3599 -23.0253 H 1 K51 0.2095
49
+ 37 H13 -11.9031 -34.3217 -24.2645 H 1 K51 0.0318
50
+ 38 H14 -10.0838 -36.0228 -24.2745 H 1 K51 0.0233
51
+ 39 H15 -11.1631 -36.1568 -22.8449 H 1 K51 0.0233
52
+ 40 H16 -9.5371 -35.4122 -22.6761 H 1 K51 0.0233
53
+ 41 H17 -10.4742 -32.3704 -24.7376 H 1 K51 0.0233
54
+ 42 H18 -9.8333 -33.8849 -25.4602 H 1 K51 0.0233
55
+ 43 H19 -9.0840 -33.2123 -23.9727 H 1 K51 0.0233
56
+ @<TRIPOS>BOND
57
+ 1 1 2 3
58
+ 2 2 3 1
59
+ 3 3 4 ar
60
+ 4 3 8 ar
61
+ 5 4 5 ar
62
+ 6 5 6 ar
63
+ 7 6 7 ar
64
+ 8 6 9 1
65
+ 9 7 8 ar
66
+ 10 9 10 2
67
+ 11 9 17 1
68
+ 12 10 11 1
69
+ 13 11 12 2
70
+ 14 12 13 1
71
+ 15 12 17 1
72
+ 16 13 14 2
73
+ 17 14 15 1
74
+ 18 15 16 2
75
+ 19 15 18 1
76
+ 20 16 17 1
77
+ 21 18 19 1
78
+ 22 19 20 1
79
+ 23 19 22 1
80
+ 24 20 21 1
81
+ 25 22 23 1
82
+ 26 22 24 1
83
+ 27 4 25 1
84
+ 28 5 26 1
85
+ 29 7 27 1
86
+ 30 8 28 1
87
+ 31 10 29 1
88
+ 32 13 30 1
89
+ 33 14 31 1
90
+ 34 18 32 1
91
+ 35 19 33 1
92
+ 36 20 34 1
93
+ 37 20 35 1
94
+ 38 21 36 1
95
+ 39 22 37 1
96
+ 40 23 38 1
97
+ 41 23 39 1
98
+ 42 23 40 1
99
+ 43 24 41 1
100
+ 44 24 42 1
101
+ 45 24 43 1
102
+ @<TRIPOS>SUBSTRUCTURE
103
+ 1 K51 1
104
+
2pmn/2pmn_ligand.sdf ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2pmn_ligand
2
+ -I-interpret-
3
+
4
+ 43 45 0 0 0 0 0 0 0 0999 V2000
5
+ -7.0100 -30.4760 -16.1160 N 0 0 0 0 0
6
+ -7.9230 -31.1730 -16.2920 C 0 0 0 0 0
7
+ -8.9790 -31.8490 -16.5670 C 0 0 0 0 0
8
+ -9.4110 -32.8210 -15.6750 C 0 0 0 0 0
9
+ -10.5550 -33.5620 -15.9570 C 0 0 0 0 0
10
+ -11.2670 -33.3570 -17.1340 C 0 0 0 0 0
11
+ -10.8380 -32.3600 -18.0180 C 0 0 0 0 0
12
+ -9.6870 -31.6160 -17.7470 C 0 0 0 0 0
13
+ -12.5240 -34.1400 -17.3490 C 0 0 0 0 0
14
+ -13.3780 -34.6890 -16.4170 C 0 0 0 0 0
15
+ -14.4000 -35.2280 -17.1240 N 0 0 0 0 0
16
+ -14.1990 -35.0000 -18.4390 C 0 0 0 0 0
17
+ -14.9340 -35.3330 -19.5640 C 0 0 0 0 0
18
+ -14.4630 -34.9530 -20.8060 C 0 0 0 0 0
19
+ -13.2690 -34.2420 -20.9150 C 0 0 0 0 0
20
+ -12.5660 -33.9250 -19.8050 N 0 0 0 0 0
21
+ -13.0600 -34.3250 -18.5620 N 0 0 0 0 0
22
+ -12.8200 -33.8650 -22.1300 N 0 0 0 0 0
23
+ -11.4320 -33.5160 -22.3460 C 0 0 0 0 0
24
+ -11.2480 -31.9960 -22.2590 C 0 0 0 0 0
25
+ -12.1630 -31.2950 -23.1080 O 0 0 0 0 0
26
+ -10.9960 -34.1700 -23.6610 C 0 0 0 0 0
27
+ -10.4040 -35.5350 -23.3420 C 0 0 0 0 0
28
+ -10.0290 -33.3520 -24.5180 C 0 0 0 0 0
29
+ -8.8552 -33.0036 -14.7553 H 0 0 0 0 0
30
+ -10.8976 -34.3134 -15.2455 H 0 0 0 0 0
31
+ -11.4073 -32.1623 -18.9263 H 0 0 0 0 0
32
+ -9.3443 -30.8588 -18.4522 H 0 0 0 0 0
33
+ -13.2561 -34.6894 -15.3338 H 0 0 0 0 0
34
+ -15.8688 -35.8858 -19.4714 H 0 0 0 0 0
35
+ -15.0265 -35.2098 -21.7030 H 0 0 0 0 0
36
+ -13.4725 -33.8251 -22.9130 H 0 0 0 0 0
37
+ -10.7717 -33.9009 -21.5689 H 0 0 0 0 0
38
+ -10.2341 -31.7567 -22.5798 H 0 0 0 0 0
39
+ -11.4344 -31.6887 -21.2300 H 0 0 0 0 0
40
+ -12.0155 -30.3501 -23.0245 H 0 0 0 0 0
41
+ -11.8913 -34.2487 -24.2778 H 0 0 0 0 0
42
+ -9.5452 -35.4119 -22.6821 H 0 0 0 0 0
43
+ -11.1571 -36.1501 -22.8494 H 0 0 0 0 0
44
+ -10.0871 -36.0173 -24.2667 H 0 0 0 0 0
45
+ -10.4960 -32.4045 -24.7866 H 0 0 0 0 0
46
+ -9.1167 -33.1615 -23.9528 H 0 0 0 0 0
47
+ -9.7875 -33.9090 -25.4232 H 0 0 0 0 0
48
+ 1 2 3 0 0 0
49
+ 2 3 1 0 0 0
50
+ 3 4 4 0 0 0
51
+ 3 8 4 0 0 0
52
+ 4 5 4 0 0 0
53
+ 5 6 4 0 0 0
54
+ 6 7 4 0 0 0
55
+ 6 9 1 0 0 0
56
+ 7 8 4 0 0 0
57
+ 9 10 4 0 0 0
58
+ 9 17 4 0 0 0
59
+ 10 11 4 0 0 0
60
+ 11 12 4 0 0 0
61
+ 12 13 4 0 0 0
62
+ 12 17 4 0 0 0
63
+ 13 14 4 0 0 0
64
+ 14 15 4 0 0 0
65
+ 15 16 4 0 0 0
66
+ 15 18 1 0 0 0
67
+ 16 17 4 0 0 0
68
+ 18 19 1 0 0 0
69
+ 19 20 1 0 0 0
70
+ 19 22 1 0 0 0
71
+ 20 21 1 0 0 0
72
+ 22 23 1 0 0 0
73
+ 22 24 1 0 0 0
74
+ 4 25 1 0 0 0
75
+ 5 26 1 0 0 0
76
+ 7 27 1 0 0 0
77
+ 8 28 1 0 0 0
78
+ 10 29 1 0 0 0
79
+ 13 30 1 0 0 0
80
+ 14 31 1 0 0 0
81
+ 18 32 1 0 0 0
82
+ 19 33 1 0 0 0
83
+ 20 34 1 0 0 0
84
+ 20 35 1 0 0 0
85
+ 21 36 1 0 0 0
86
+ 22 37 1 0 0 0
87
+ 23 38 1 0 0 0
88
+ 23 39 1 0 0 0
89
+ 23 40 1 0 0 0
90
+ 24 41 1 0 0 0
91
+ 24 42 1 0 0 0
92
+ 24 43 1 0 0 0
93
+ M END
94
+ $$$$
2pmn/2pmn_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2pmn/2pmn_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2qoe/2qoe_ligand.mol2 ADDED
@@ -0,0 +1,112 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2qoe_ligand
7
+ 47 49 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 F9 33.2850 48.5150 36.1680 F 1 448 -0.1911
14
+ 2 C6 34.5020 49.0660 36.2650 C.ar 1 448 0.1560
15
+ 3 C1 34.6640 50.4110 36.5640 C.ar 1 448 -0.0030
16
+ 4 C2 35.9420 50.9410 36.6590 C.ar 1 448 0.1274
17
+ 5 F10 36.0700 52.2300 36.9630 F 1 448 -0.1934
18
+ 6 C5 35.6880 48.2170 36.0360 C.ar 1 448 0.1544
19
+ 7 F8 35.4520 46.9300 35.7330 F 1 448 -0.1895
20
+ 8 C4 36.9770 48.7530 36.1330 C.ar 1 448 -0.0298
21
+ 9 C3 37.1480 50.1080 36.4390 C.ar 1 448 -0.0094
22
+ 10 C11 38.5310 50.7510 36.5500 C.3 1 448 0.0243
23
+ 11 C12 39.1910 50.7920 35.1520 C.3 1 448 0.0010
24
+ 12 N20 38.3380 51.5500 34.2390 N.4 1 448 0.2238
25
+ 13 C15 40.6270 51.3520 35.1590 C.3 1 448 0.0821
26
+ 14 C16 41.5800 50.4780 35.9660 C.2 1 448 0.1869
27
+ 15 O22 41.2310 49.3460 36.2980 O.2 1 448 -0.3964
28
+ 16 N19 42.7730 50.9710 36.3590 N.am 1 448 -0.2469
29
+ 17 C25 43.5390 52.0920 35.7530 C.3 1 448 0.0694
30
+ 18 C26 45.0090 51.7200 35.4350 C.3 1 448 0.1103
31
+ 19 C29 43.3590 50.3210 37.5590 C.3 1 448 0.1308
32
+ 20 C34 42.8110 50.8850 38.8790 C.3 1 448 -0.0227
33
+ 21 C28 44.8370 50.3670 37.5470 C.2 1 448 0.1924
34
+ 22 N27 45.5280 50.9940 36.5920 N.pl3 1 448 -0.1274
35
+ 23 N39 46.9050 50.8900 36.8160 N.2 1 448 -0.1159
36
+ 24 N41 45.7080 49.8080 38.4420 N.2 1 448 -0.2738
37
+ 25 C40 46.9200 50.1390 37.9540 C.2 1 448 0.1785
38
+ 26 C41 48.1930 49.7250 38.6650 C.3 1 448 0.3972
39
+ 27 F29 48.0260 49.7910 39.9850 F 1 448 -0.2188
40
+ 28 F27 49.1080 50.5910 38.2490 F 1 448 -0.2188
41
+ 29 F28 48.5680 48.4740 38.3790 F 1 448 -0.2188
42
+ 30 H1 33.7978 51.0432 36.7222 H 1 448 0.0562
43
+ 31 H2 37.8418 48.1197 35.9714 H 1 448 0.0522
44
+ 32 H3 39.1570 50.1596 37.2343 H 1 448 0.0467
45
+ 33 H4 38.4297 51.7752 36.9383 H 1 448 0.0467
46
+ 34 H5 39.2488 49.7571 34.7837 H 1 448 0.0898
47
+ 35 H6 38.7650 51.5790 33.3264 H 1 448 0.2000
48
+ 36 H7 38.2246 52.4893 34.5868 H 1 448 0.2000
49
+ 37 H8 37.4361 51.1046 34.1740 H 1 448 0.2000
50
+ 38 H9 40.6123 52.3602 35.5986 H 1 448 0.0560
51
+ 39 H10 40.9903 51.4093 34.1223 H 1 448 0.0560
52
+ 40 H11 43.5360 52.9385 36.4555 H 1 448 0.0556
53
+ 41 H12 43.0429 52.3900 34.8176 H 1 448 0.0556
54
+ 42 H13 45.6007 52.6316 35.2650 H 1 448 0.0690
55
+ 43 H14 45.0518 51.0828 34.5394 H 1 448 0.0690
56
+ 44 H15 43.0671 49.2612 37.5179 H 1 448 0.0833
57
+ 45 H16 43.2832 50.3635 39.7246 H 1 448 0.0283
58
+ 46 H17 41.7220 50.7352 38.9177 H 1 448 0.0283
59
+ 47 H18 43.0356 51.9601 38.9397 H 1 448 0.0283
60
+ @<TRIPOS>BOND
61
+ 1 1 2 1
62
+ 2 2 3 ar
63
+ 3 2 6 ar
64
+ 4 3 4 ar
65
+ 5 4 5 1
66
+ 6 4 9 ar
67
+ 7 6 7 1
68
+ 8 6 8 ar
69
+ 9 8 9 ar
70
+ 10 9 10 1
71
+ 11 10 11 1
72
+ 12 11 12 1
73
+ 13 11 13 1
74
+ 14 13 14 1
75
+ 15 14 15 2
76
+ 16 14 16 am
77
+ 17 16 17 1
78
+ 18 16 19 1
79
+ 19 17 18 1
80
+ 20 18 22 1
81
+ 21 19 20 1
82
+ 22 19 21 1
83
+ 23 21 22 1
84
+ 24 21 24 2
85
+ 25 22 23 1
86
+ 26 23 25 2
87
+ 27 24 25 1
88
+ 28 25 26 1
89
+ 29 26 27 1
90
+ 30 26 28 1
91
+ 31 26 29 1
92
+ 32 3 30 1
93
+ 33 8 31 1
94
+ 34 10 32 1
95
+ 35 10 33 1
96
+ 36 11 34 1
97
+ 37 12 35 1
98
+ 38 12 36 1
99
+ 39 12 37 1
100
+ 40 13 38 1
101
+ 41 13 39 1
102
+ 42 17 40 1
103
+ 43 17 41 1
104
+ 44 18 42 1
105
+ 45 18 43 1
106
+ 46 19 44 1
107
+ 47 20 45 1
108
+ 48 20 46 1
109
+ 49 20 47 1
110
+ @<TRIPOS>SUBSTRUCTURE
111
+ 1 448 1
112
+
2qoe/2qoe_ligand.sdf ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2qoe_ligand
2
+ -I-interpret-
3
+
4
+ 47 49 0 0 0 0 0 0 0 0999 V2000
5
+ 33.2850 48.5150 36.1680 F 0 0 0 0 0
6
+ 34.5020 49.0660 36.2650 C 0 0 0 0 0
7
+ 34.6640 50.4110 36.5640 C 0 0 0 0 0
8
+ 35.9420 50.9410 36.6590 C 0 0 0 0 0
9
+ 36.0700 52.2300 36.9630 F 0 0 0 0 0
10
+ 35.6880 48.2170 36.0360 C 0 0 0 0 0
11
+ 35.4520 46.9300 35.7330 F 0 0 0 0 0
12
+ 36.9770 48.7530 36.1330 C 0 0 0 0 0
13
+ 37.1480 50.1080 36.4390 C 0 0 0 0 0
14
+ 38.5310 50.7510 36.5500 C 0 0 0 0 0
15
+ 39.1910 50.7920 35.1520 C 0 0 0 0 0
16
+ 38.3380 51.5500 34.2390 N 0 3 0 0 0
17
+ 40.6270 51.3520 35.1590 C 0 0 0 0 0
18
+ 41.5800 50.4780 35.9660 C 0 0 0 0 0
19
+ 41.2310 49.3460 36.2980 O 0 0 0 0 0
20
+ 42.7730 50.9710 36.3590 N 0 0 0 0 0
21
+ 43.5390 52.0920 35.7530 C 0 0 0 0 0
22
+ 45.0090 51.7200 35.4350 C 0 0 0 0 0
23
+ 43.3590 50.3210 37.5590 C 0 0 0 0 0
24
+ 42.8110 50.8850 38.8790 C 0 0 0 0 0
25
+ 44.8370 50.3670 37.5470 C 0 0 0 0 0
26
+ 45.5280 50.9940 36.5920 N 0 0 0 0 0
27
+ 46.9050 50.8900 36.8160 N 0 0 0 0 0
28
+ 45.7080 49.8080 38.4420 N 0 0 0 0 0
29
+ 46.9200 50.1390 37.9540 C 0 0 0 0 0
30
+ 48.1930 49.7250 38.6650 C 0 0 0 0 0
31
+ 48.0260 49.7910 39.9850 F 0 0 0 0 0
32
+ 49.1080 50.5910 38.2490 F 0 0 0 0 0
33
+ 48.5680 48.4740 38.3790 F 0 0 0 0 0
34
+ 33.7930 51.0467 36.7231 H 0 0 0 0 0
35
+ 37.8466 48.1162 35.9705 H 0 0 0 0 0
36
+ 39.1514 50.1658 37.2288 H 0 0 0 0 0
37
+ 38.4312 51.7656 36.9357 H 0 0 0 0 0
38
+ 39.2859 49.7614 34.8101 H 0 0 0 0 0
39
+ 38.7710 51.5787 33.3159 H 0 0 0 0 0
40
+ 37.4257 51.0984 34.1741 H 0 0 0 0 0
41
+ 38.2240 52.5001 34.5920 H 0 0 0 0 0
42
+ 40.6037 52.3412 35.6161 H 0 0 0 0 0
43
+ 40.9843 51.3838 34.1297 H 0 0 0 0 0
44
+ 43.5523 52.9114 36.4717 H 0 0 0 0 0
45
+ 43.0531 52.3562 34.8137 H 0 0 0 0 0
46
+ 45.6004 52.6158 35.2457 H 0 0 0 0 0
47
+ 45.0646 51.1040 34.5375 H 0 0 0 0 0
48
+ 43.0490 49.2774 37.5053 H 0 0 0 0 0
49
+ 43.0342 51.9503 38.9379 H 0 0 0 0 0
50
+ 41.7319 50.7360 38.9161 H 0 0 0 0 0
51
+ 43.2796 50.3675 39.7161 H 0 0 0 0 0
52
+ 1 2 1 0 0 0
53
+ 2 3 4 0 0 0
54
+ 2 6 4 0 0 0
55
+ 3 4 4 0 0 0
56
+ 4 5 1 0 0 0
57
+ 4 9 4 0 0 0
58
+ 6 7 1 0 0 0
59
+ 6 8 4 0 0 0
60
+ 8 9 4 0 0 0
61
+ 9 10 1 0 0 0
62
+ 10 11 1 0 0 0
63
+ 11 12 1 0 0 0
64
+ 11 13 1 0 0 0
65
+ 13 14 1 0 0 0
66
+ 14 15 2 0 0 0
67
+ 14 16 1 0 0 0
68
+ 16 17 1 0 0 0
69
+ 16 19 1 0 0 0
70
+ 17 18 1 0 0 0
71
+ 18 22 1 0 0 0
72
+ 19 20 1 0 0 0
73
+ 19 21 1 0 0 0
74
+ 21 22 4 0 0 0
75
+ 21 24 4 0 0 0
76
+ 22 23 4 0 0 0
77
+ 23 25 4 0 0 0
78
+ 24 25 4 0 0 0
79
+ 25 26 1 0 0 0
80
+ 26 27 1 0 0 0
81
+ 26 28 1 0 0 0
82
+ 26 29 1 0 0 0
83
+ 3 30 1 0 0 0
84
+ 8 31 1 0 0 0
85
+ 10 32 1 0 0 0
86
+ 10 33 1 0 0 0
87
+ 11 34 1 0 0 0
88
+ 12 35 1 0 0 0
89
+ 12 36 1 0 0 0
90
+ 12 37 1 0 0 0
91
+ 13 38 1 0 0 0
92
+ 13 39 1 0 0 0
93
+ 17 40 1 0 0 0
94
+ 17 41 1 0 0 0
95
+ 18 42 1 0 0 0
96
+ 18 43 1 0 0 0
97
+ 19 44 1 0 0 0
98
+ 20 45 1 0 0 0
99
+ 20 46 1 0 0 0
100
+ 20 47 1 0 0 0
101
+ M END
102
+ $$$$
2qoe/2qoe_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2qoe/2qoe_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2wor/2wor_ligand.mol2 ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:00 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2wor_ligand
7
+ 33 35 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 2.7420 5.4730 7.0170 C.ar 1 2AN 0.0730
14
+ 2 C2 4.0790 5.6850 7.4370 C.ar 1 2AN -0.0412
15
+ 3 C3 5.1890 5.8660 6.5310 C.ar 1 2AN -0.0768
16
+ 4 C4 4.8820 5.8110 5.1890 C.ar 1 2AN -0.0703
17
+ 5 C5 3.5890 5.6290 4.6960 C.ar 1 2AN -0.0263
18
+ 6 C6 3.3390 5.6160 3.2950 C.ar 1 2AN -0.0593
19
+ 7 C7 2.0380 5.4090 2.8080 C.ar 1 2AN -0.0629
20
+ 8 C8 0.8440 5.2630 3.6220 C.ar 1 2AN -0.0420
21
+ 9 N 1.7350 5.1920 7.9830 N.pl3 1 2AN -0.2710
22
+ 10 S -0.4460 5.3380 5.8990 S.o2 1 2AN -0.1624
23
+ 11 C9 1.0050 5.3260 5.0090 C.ar 1 2AN 0.0589
24
+ 12 C10 2.3970 5.4450 5.5910 C.ar 1 2AN 0.0329
25
+ 13 C11 1.4100 5.9290 9.0630 C.ar 1 2AN 0.0604
26
+ 14 C12 0.5460 5.2470 9.9960 C.ar 1 2AN -0.0391
27
+ 15 C13 0.2290 6.0010 11.2000 C.ar 1 2AN -0.0719
28
+ 16 C14 0.6590 7.3020 11.3020 C.ar 1 2AN -0.0738
29
+ 17 C15 1.4980 7.9740 10.3410 C.ar 1 2AN -0.0719
30
+ 18 C16 1.8870 7.2270 9.1940 C.ar 1 2AN -0.0391
31
+ 19 O1 -1.5950 5.4450 4.9360 O.co2 1 2AN -0.4795
32
+ 20 O2 -0.4240 6.5940 6.6020 O.co2 1 2AN -0.4795
33
+ 21 O3 -0.6040 4.1700 6.7980 O.co2 1 2AN -0.4795
34
+ 22 H1 4.2804 5.7129 8.5018 H 1 2AN 0.0480
35
+ 23 H2 6.1998 6.0345 6.8845 H 1 2AN 0.0576
36
+ 24 H3 5.6911 5.9150 4.4751 H 1 2AN 0.0477
37
+ 25 H4 4.1571 5.7667 2.6000 H 1 2AN 0.0595
38
+ 26 H5 1.9144 5.3534 1.7325 H 1 2AN 0.0613
39
+ 27 H6 -0.1309 5.1116 3.1728 H 1 2AN 0.0604
40
+ 28 H7 1.1936 4.3275 7.8402 H 1 2AN 0.2117
41
+ 29 H8 0.1624 4.2496 9.8142 H 1 2AN 0.0532
42
+ 30 H9 -0.3372 5.5435 12.0032 H 1 2AN 0.0586
43
+ 31 H10 0.3432 7.8666 12.1718 H 1 2AN 0.0516
44
+ 32 H11 1.8173 8.9998 10.4854 H 1 2AN 0.0586
45
+ 33 H12 2.5380 7.6592 8.4427 H 1 2AN 0.0532
46
+ @<TRIPOS>BOND
47
+ 1 1 2 ar
48
+ 2 1 9 1
49
+ 3 1 12 ar
50
+ 4 2 3 ar
51
+ 5 3 4 ar
52
+ 6 4 5 ar
53
+ 7 5 6 ar
54
+ 8 5 12 ar
55
+ 9 6 7 ar
56
+ 10 7 8 ar
57
+ 11 8 11 ar
58
+ 12 9 13 1
59
+ 13 11 10 1
60
+ 14 10 19 ar
61
+ 15 10 20 ar
62
+ 16 10 21 ar
63
+ 17 11 12 ar
64
+ 18 13 14 ar
65
+ 19 13 18 ar
66
+ 20 14 15 ar
67
+ 21 15 16 ar
68
+ 22 16 17 ar
69
+ 23 17 18 ar
70
+ 24 2 22 1
71
+ 25 3 23 1
72
+ 26 4 24 1
73
+ 27 6 25 1
74
+ 28 7 26 1
75
+ 29 8 27 1
76
+ 30 9 28 1
77
+ 31 14 29 1
78
+ 32 15 30 1
79
+ 33 16 31 1
80
+ 34 17 32 1
81
+ 35 18 33 1
82
+ @<TRIPOS>SUBSTRUCTURE
83
+ 1 2AN 1
84
+
2wor/2wor_ligand.sdf ADDED
@@ -0,0 +1,76 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2wor_ligand
2
+ -I-interpret-
3
+
4
+ 34 36 0 0 0 0 0 0 0 0999 V2000
5
+ 2.7420 5.4730 7.0170 C 0 0 0 0 0
6
+ 4.0790 5.6850 7.4370 C 0 0 0 0 0
7
+ 5.1890 5.8660 6.5310 C 0 0 0 0 0
8
+ 4.8820 5.8110 5.1890 C 0 0 0 0 0
9
+ 3.5890 5.6290 4.6960 C 0 0 0 0 0
10
+ 3.3390 5.6160 3.2950 C 0 0 0 0 0
11
+ 2.0380 5.4090 2.8080 C 0 0 0 0 0
12
+ 0.8440 5.2630 3.6220 C 0 0 0 0 0
13
+ 1.7350 5.1920 7.9830 N 0 0 0 0 0
14
+ -0.4460 5.3380 5.8990 S 0 0 0 0 0
15
+ 1.0050 5.3260 5.0090 C 0 0 0 0 0
16
+ 2.3970 5.4450 5.5910 C 0 0 0 0 0
17
+ 1.4100 5.9290 9.0630 C 0 0 0 0 0
18
+ 0.5460 5.2470 9.9960 C 0 0 0 0 0
19
+ 0.2290 6.0010 11.2000 C 0 0 0 0 0
20
+ 0.6590 7.3020 11.3020 C 0 0 0 0 0
21
+ 1.4980 7.9740 10.3410 C 0 0 0 0 0
22
+ 1.8870 7.2270 9.1940 C 0 0 0 0 0
23
+ -1.5950 5.4450 4.9360 O 0 0 0 0 0
24
+ -0.4240 6.5940 6.6020 O 0 0 0 0 0
25
+ -0.6040 4.1700 6.7980 O 0 0 0 0 0
26
+ 4.2815 5.7131 8.5077 H 0 0 0 0 0
27
+ 6.2054 6.0354 6.8864 H 0 0 0 0 0
28
+ 5.6955 5.9156 4.4712 H 0 0 0 0 0
29
+ 4.1617 5.7675 2.5962 H 0 0 0 0 0
30
+ 1.9137 5.3531 1.7265 H 0 0 0 0 0
31
+ -0.1362 5.1107 3.1703 H 0 0 0 0 0
32
+ 1.1988 4.3359 7.8416 H 0 0 0 0 0
33
+ 0.1603 4.2441 9.8132 H 0 0 0 0 0
34
+ -0.3403 5.5410 12.0077 H 0 0 0 0 0
35
+ 0.3415 7.8697 12.1766 H 0 0 0 0 0
36
+ 1.8191 9.0055 10.4862 H 0 0 0 0 0
37
+ 2.5416 7.6616 8.4386 H 0 0 0 0 0
38
+ -1.6648 4.6314 4.4312 H 0 0 0 0 0
39
+ 1 2 4 0 0 0
40
+ 1 9 1 0 0 0
41
+ 1 12 4 0 0 0
42
+ 2 3 4 0 0 0
43
+ 3 4 4 0 0 0
44
+ 4 5 4 0 0 0
45
+ 5 6 4 0 0 0
46
+ 5 12 4 0 0 0
47
+ 6 7 4 0 0 0
48
+ 7 8 4 0 0 0
49
+ 8 11 4 0 0 0
50
+ 9 13 1 0 0 0
51
+ 11 10 1 0 0 0
52
+ 10 19 1 0 0 0
53
+ 10 20 2 0 0 0
54
+ 10 21 2 0 0 0
55
+ 11 12 4 0 0 0
56
+ 13 14 4 0 0 0
57
+ 13 18 4 0 0 0
58
+ 14 15 4 0 0 0
59
+ 15 16 4 0 0 0
60
+ 16 17 4 0 0 0
61
+ 17 18 4 0 0 0
62
+ 2 22 1 0 0 0
63
+ 3 23 1 0 0 0
64
+ 4 24 1 0 0 0
65
+ 6 25 1 0 0 0
66
+ 7 26 1 0 0 0
67
+ 8 27 1 0 0 0
68
+ 9 28 1 0 0 0
69
+ 14 29 1 0 0 0
70
+ 15 30 1 0 0 0
71
+ 16 31 1 0 0 0
72
+ 17 32 1 0 0 0
73
+ 18 33 1 0 0 0
74
+ 19 34 1 0 0 0
75
+ M END
76
+ $$$$
2wor/2wor_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2wor/2wor_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3c45/3c45_ligand.mol2 ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:57 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 3c45_ligand
7
+ 54 57 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 39.6540 51.2680 36.0040 C.3 1 317 0.1054
14
+ 2 C2 38.4420 50.8230 35.0800 C.3 1 317 0.0398
15
+ 3 C3 37.0940 50.7420 35.7860 C.2 1 317 0.1316
16
+ 4 C4 36.2720 49.6640 35.7610 C.2 1 317 -0.0477
17
+ 5 F5 36.6950 51.8180 36.4720 F 1 317 -0.2117
18
+ 6 N6 38.3140 51.7750 33.9880 N.4 1 317 0.2319
19
+ 7 C7 40.8580 51.6900 35.1270 C.3 1 317 -0.0150
20
+ 8 C8 34.9170 49.6040 36.4530 C.3 1 317 -0.0315
21
+ 9 C9 34.1830 48.3590 35.9340 C.3 1 317 -0.0449
22
+ 10 C10 35.1090 47.6800 34.9220 C.3 1 317 -0.0449
23
+ 11 C11 36.4850 48.3290 35.0790 C.3 1 317 -0.0315
24
+ 12 C18 41.6690 52.8460 35.7480 C.3 1 317 -0.0017
25
+ 13 C19 43.0320 53.0740 35.2570 C.2 1 317 -0.0803
26
+ 14 C20 42.8150 52.4820 36.5780 C.2 1 317 -0.0803
27
+ 15 C26 40.1700 50.1180 36.8330 C.2 1 317 0.2280
28
+ 16 N27 40.1850 50.1460 38.1510 N.2 1 317 -0.2732
29
+ 17 C28 40.6960 48.9650 38.5090 C.2 1 317 0.1090
30
+ 18 N29 40.9950 48.2090 37.4210 N.2 1 317 -0.1212
31
+ 19 O30 40.6380 48.9900 36.2970 O.3 1 317 -0.1317
32
+ 20 C31 40.8940 48.4060 39.8810 C.ar 1 317 0.0145
33
+ 21 C32 40.0860 49.0480 40.8710 C.ar 1 317 -0.0508
34
+ 22 C33 40.1010 48.6070 42.2140 C.ar 1 317 -0.0365
35
+ 23 C34 40.9260 47.5210 42.5900 C.ar 1 317 0.0881
36
+ 24 C35 41.7510 46.8750 41.6370 C.ar 1 317 -0.0227
37
+ 25 C36 41.7410 47.3070 40.2950 C.ar 1 317 0.0510
38
+ 26 S40 40.8990 46.9380 44.2620 S.o2 1 317 -0.0060
39
+ 27 O41 39.6080 47.2290 44.8130 O.2 1 317 -0.1697
40
+ 28 O42 42.0260 47.5780 44.9560 O.2 1 317 -0.1697
41
+ 29 C43 41.1860 45.1970 44.0670 C.3 1 317 0.0595
42
+ 30 CL47 42.7690 46.3980 39.2290 Cl 1 317 -0.0695
43
+ 31 H1 39.3342 52.0965 36.6530 H 1 317 0.0650
44
+ 32 H2 38.6747 49.8285 34.6716 H 1 317 0.0995
45
+ 33 H3 37.5468 51.5031 33.3934 H 1 317 0.2007
46
+ 34 H4 39.1671 51.7873 33.4512 H 1 317 0.2007
47
+ 35 H5 38.1393 52.6944 34.3625 H 1 317 0.2007
48
+ 36 H6 40.4824 52.0115 34.1444 H 1 317 0.0311
49
+ 37 H7 41.5222 50.8225 34.9998 H 1 317 0.0311
50
+ 38 H8 34.3354 50.5074 36.2171 H 1 317 0.0386
51
+ 39 H9 35.0552 49.5308 37.5418 H 1 317 0.0386
52
+ 40 H10 33.2414 48.6519 35.4465 H 1 317 0.0285
53
+ 41 H11 33.9671 47.6737 36.7669 H 1 317 0.0285
54
+ 42 H12 34.7318 47.8342 33.9003 H 1 317 0.0285
55
+ 43 H13 35.1726 46.6018 35.1306 H 1 317 0.0285
56
+ 44 H14 37.1354 47.6903 35.6946 H 1 317 0.0386
57
+ 45 H15 36.9464 48.4789 34.0918 H 1 317 0.0386
58
+ 46 H16 41.0135 53.6882 36.0142 H 1 317 0.0387
59
+ 47 H17 43.7089 53.4257 34.4798 H 1 317 0.0575
60
+ 48 H18 43.2153 52.0707 37.5035 H 1 317 0.0575
61
+ 49 H19 39.4546 49.8826 40.5883 H 1 317 0.0623
62
+ 50 H20 39.4815 49.1001 42.9544 H 1 317 0.0637
63
+ 51 H21 42.3879 46.0513 41.9384 H 1 317 0.0642
64
+ 52 H22 41.1919 44.7135 45.0550 H 1 317 0.0468
65
+ 53 H23 42.1571 45.0382 43.5754 H 1 317 0.0468
66
+ 54 H24 40.3869 44.7605 43.4499 H 1 317 0.0468
67
+ @<TRIPOS>BOND
68
+ 1 1 2 1
69
+ 2 1 7 1
70
+ 3 1 15 1
71
+ 4 2 3 1
72
+ 5 2 6 1
73
+ 6 3 4 2
74
+ 7 3 5 1
75
+ 8 4 8 1
76
+ 9 4 11 1
77
+ 10 7 12 1
78
+ 11 8 9 1
79
+ 12 9 10 1
80
+ 13 10 11 1
81
+ 14 12 13 1
82
+ 15 12 14 1
83
+ 16 13 14 2
84
+ 17 15 16 2
85
+ 18 15 19 1
86
+ 19 16 17 1
87
+ 20 17 18 2
88
+ 21 17 20 1
89
+ 22 18 19 1
90
+ 23 20 21 ar
91
+ 24 20 25 ar
92
+ 25 21 22 ar
93
+ 26 22 23 ar
94
+ 27 23 24 ar
95
+ 28 23 26 1
96
+ 29 24 25 ar
97
+ 30 25 30 1
98
+ 31 26 27 2
99
+ 32 26 28 2
100
+ 33 26 29 1
101
+ 34 1 31 1
102
+ 35 2 32 1
103
+ 36 6 33 1
104
+ 37 6 34 1
105
+ 38 6 35 1
106
+ 39 7 36 1
107
+ 40 7 37 1
108
+ 41 8 38 1
109
+ 42 8 39 1
110
+ 43 9 40 1
111
+ 44 9 41 1
112
+ 45 10 42 1
113
+ 46 10 43 1
114
+ 47 11 44 1
115
+ 48 11 45 1
116
+ 49 12 46 1
117
+ 50 13 47 1
118
+ 51 14 48 1
119
+ 52 21 49 1
120
+ 53 22 50 1
121
+ 54 24 51 1
122
+ 55 29 52 1
123
+ 56 29 53 1
124
+ 57 29 54 1
125
+ @<TRIPOS>SUBSTRUCTURE
126
+ 1 317 1
127
+
3c45/3c45_ligand.sdf ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 3c45_ligand
2
+ -I-interpret-
3
+
4
+ 54 57 0 0 0 0 0 0 0 0999 V2000
5
+ 39.6540 51.2680 36.0040 C 0 0 0 0 0
6
+ 38.4420 50.8230 35.0800 C 0 0 0 0 0
7
+ 37.0940 50.7420 35.7860 C 0 0 0 0 0
8
+ 36.2720 49.6640 35.7610 C 0 0 0 0 0
9
+ 36.6950 51.8180 36.4720 F 0 0 0 0 0
10
+ 38.3140 51.7750 33.9880 N 0 3 0 0 0
11
+ 40.8580 51.6900 35.1270 C 0 0 0 0 0
12
+ 34.9170 49.6040 36.4530 C 0 0 0 0 0
13
+ 34.1830 48.3590 35.9340 C 0 0 0 0 0
14
+ 35.1090 47.6800 34.9220 C 0 0 0 0 0
15
+ 36.4850 48.3290 35.0790 C 0 0 0 0 0
16
+ 41.6690 52.8460 35.7480 C 0 0 0 0 0
17
+ 43.0320 53.0740 35.2570 C 0 0 0 0 0
18
+ 42.8150 52.4820 36.5780 C 0 0 0 0 0
19
+ 40.1700 50.1180 36.8330 C 0 0 0 0 0
20
+ 40.1850 50.1460 38.1510 N 0 0 0 0 0
21
+ 40.6960 48.9650 38.5090 C 0 0 0 0 0
22
+ 40.9950 48.2090 37.4210 N 0 0 0 0 0
23
+ 40.6380 48.9900 36.2970 O 0 0 0 0 0
24
+ 40.8940 48.4060 39.8810 C 0 0 0 0 0
25
+ 40.0860 49.0480 40.8710 C 0 0 0 0 0
26
+ 40.1010 48.6070 42.2140 C 0 0 0 0 0
27
+ 40.9260 47.5210 42.5900 C 0 0 0 0 0
28
+ 41.7510 46.8750 41.6370 C 0 0 0 0 0
29
+ 41.7410 47.3070 40.2950 C 0 0 0 0 0
30
+ 40.8990 46.9380 44.2620 S 0 0 0 0 0
31
+ 39.6080 47.2290 44.8130 O 0 0 0 0 0
32
+ 42.0260 47.5780 44.9560 O 0 0 0 0 0
33
+ 41.1860 45.1970 44.0670 C 0 0 0 0 0
34
+ 42.7690 46.3980 39.2290 Cl 0 0 0 0 0
35
+ 39.2800 52.0761 36.6326 H 0 0 0 0 0
36
+ 38.6814 49.8144 34.7432 H 0 0 0 0 0
37
+ 39.2049 51.8489 33.4968 H 0 0 0 0 0
38
+ 37.5934 51.4540 33.3414 H 0 0 0 0 0
39
+ 38.0542 52.6874 34.3627 H 0 0 0 0 0
40
+ 40.4702 52.0306 34.1669 H 0 0 0 0 0
41
+ 41.5204 50.8297 35.0308 H 0 0 0 0 0
42
+ 34.3399 50.5028 36.2359 H 0 0 0 0 0
43
+ 35.0451 49.5459 37.5339 H 0 0 0 0 0
44
+ 33.2386 48.6364 35.4657 H 0 0 0 0 0
45
+ 33.9470 47.6815 36.7546 H 0 0 0 0 0
46
+ 34.7337 47.8071 33.9066 H 0 0 0 0 0
47
+ 35.1631 46.6068 35.1048 H 0 0 0 0 0
48
+ 37.1443 47.6949 35.6717 H 0 0 0 0 0
49
+ 36.9597 48.4647 34.1072 H 0 0 0 0 0
50
+ 40.7860 53.4726 35.8738 H 0 0 0 0 0
51
+ 43.7095 53.4260 34.4791 H 0 0 0 0 0
52
+ 43.2157 52.0703 37.5043 H 0 0 0 0 0
53
+ 39.4511 49.8872 40.5867 H 0 0 0 0 0
54
+ 39.4781 49.1028 42.9585 H 0 0 0 0 0
55
+ 42.3914 46.0467 41.9401 H 0 0 0 0 0
56
+ 41.1198 44.7081 45.0389 H 0 0 0 0 0
57
+ 40.4349 44.7791 43.3967 H 0 0 0 0 0
58
+ 42.1789 45.0386 43.6461 H 0 0 0 0 0
59
+ 1 2 1 0 0 0
60
+ 1 7 1 0 0 0
61
+ 1 15 1 0 0 0
62
+ 2 3 1 0 0 0
63
+ 2 6 1 0 0 0
64
+ 3 4 2 0 0 0
65
+ 3 5 1 0 0 0
66
+ 4 8 1 0 0 0
67
+ 4 11 1 0 0 0
68
+ 7 12 1 0 0 0
69
+ 8 9 1 0 0 0
70
+ 9 10 1 0 0 0
71
+ 10 11 1 0 0 0
72
+ 12 13 1 0 0 0
73
+ 12 14 1 0 0 0
74
+ 13 14 2 0 0 0
75
+ 15 16 4 0 0 0
76
+ 15 19 4 0 0 0
77
+ 16 17 4 0 0 0
78
+ 17 18 4 0 0 0
79
+ 17 20 1 0 0 0
80
+ 18 19 4 0 0 0
81
+ 20 21 4 0 0 0
82
+ 20 25 4 0 0 0
83
+ 21 22 4 0 0 0
84
+ 22 23 4 0 0 0
85
+ 23 24 4 0 0 0
86
+ 23 26 1 0 0 0
87
+ 24 25 4 0 0 0
88
+ 25 30 1 0 0 0
89
+ 26 27 2 0 0 0
90
+ 26 28 2 0 0 0
91
+ 26 29 1 0 0 0
92
+ 1 31 1 0 0 0
93
+ 2 32 1 0 0 0
94
+ 6 33 1 0 0 0
95
+ 6 34 1 0 0 0
96
+ 6 35 1 0 0 0
97
+ 7 36 1 0 0 0
98
+ 7 37 1 0 0 0
99
+ 8 38 1 0 0 0
100
+ 8 39 1 0 0 0
101
+ 9 40 1 0 0 0
102
+ 9 41 1 0 0 0
103
+ 10 42 1 0 0 0
104
+ 10 43 1 0 0 0
105
+ 11 44 1 0 0 0
106
+ 11 45 1 0 0 0
107
+ 12 46 1 0 0 0
108
+ 13 47 1 0 0 0
109
+ 14 48 1 0 0 0
110
+ 21 49 1 0 0 0
111
+ 22 50 1 0 0 0
112
+ 24 51 1 0 0 0
113
+ 29 52 1 0 0 0
114
+ 29 53 1 0 0 0
115
+ 29 54 1 0 0 0
116
+ M END
117
+ $$$$
3c45/3c45_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3c45/3c45_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3ckp/3ckp_ligand.mol2 ADDED
@@ -0,0 +1,179 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:59 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 3ckp_ligand
7
+ 80 83 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C 30.0980 7.4040 10.4860 C.2 1 012 0.2039
14
+ 2 O 31.2330 7.8780 10.5790 O.2 1 012 -0.3945
15
+ 3 N 29.7600 6.1170 10.1350 N.am 1 012 -0.2773
16
+ 4 CA 30.7170 5.0530 9.8010 C.3 1 012 0.0823
17
+ 5 CB 30.7750 4.0590 10.9900 C.3 1 012 0.0066
18
+ 6 CG 31.1350 4.7580 12.2880 C.ar 1 012 -0.0408
19
+ 7 CD1 30.1780 4.8860 13.3290 C.ar 1 012 -0.0603
20
+ 8 CD2 32.4210 5.3110 12.4870 C.ar 1 012 -0.0603
21
+ 9 CE1 30.5090 5.5510 14.5360 C.ar 1 012 -0.0686
22
+ 10 CE2 32.7480 5.9770 13.6930 C.ar 1 012 -0.0686
23
+ 11 CZ 31.7900 6.0980 14.7190 C.ar 1 012 -0.0687
24
+ 12 C1 30.2980 4.3650 8.4910 C.3 1 012 0.1193
25
+ 13 OG 31.2340 3.3520 8.1920 O.3 1 012 -0.3841
26
+ 14 C2 30.2440 5.3620 7.3470 C.3 1 012 -0.0033
27
+ 15 N2 30.3100 4.7080 6.0210 N.4 1 012 0.2408
28
+ 16 C20 30.7520 5.5760 4.8970 C.3 1 012 -0.0028
29
+ 17 C21 32.1790 6.0310 5.0800 C.ar 1 012 -0.0106
30
+ 18 C22 32.4880 7.3870 5.3740 C.ar 1 012 -0.0686
31
+ 19 C23 33.8310 7.7880 5.5590 C.ar 1 012 -0.0800
32
+ 20 C24 34.8710 6.8380 5.4520 C.ar 1 012 -0.0513
33
+ 21 C25 34.5820 5.4650 5.1540 C.ar 1 012 0.0328
34
+ 22 C26 33.2270 5.0890 4.9730 C.ar 1 012 -0.0386
35
+ 23 N27 35.6070 4.5110 5.0460 N.pl3 1 012 -0.3163
36
+ 24 C28 36.9770 4.8310 5.4710 C.3 1 012 0.0150
37
+ 25 C29 35.3430 3.1690 4.5060 C.3 1 012 0.0150
38
+ 26 C30 28.8850 8.2450 10.8020 C.3 1 012 0.1512
39
+ 27 N31 27.6720 7.6940 10.2230 N.am 1 012 -0.2496
40
+ 28 C32 26.7350 8.1760 11.1400 C.2 1 012 0.2643
41
+ 29 O33 25.5470 8.0700 10.9060 O.2 1 012 -0.4004
42
+ 30 N34 27.2330 8.7890 12.3170 N.am 1 012 -0.2438
43
+ 31 C35 28.6070 8.3310 12.2940 C.3 1 012 0.0764
44
+ 32 C36 26.4440 8.5530 13.5670 C.3 1 012 0.0656
45
+ 33 C41 26.5700 7.2330 14.2980 C.ar 1 012 -0.0299
46
+ 34 C42 26.0010 6.0550 13.7610 C.ar 1 012 -0.0304
47
+ 35 C43 26.0970 4.8190 14.4290 C.ar 1 012 0.0841
48
+ 36 C44 26.7840 4.7610 15.6760 C.ar 1 012 -0.0401
49
+ 37 C45 27.3580 5.9310 16.2310 C.ar 1 012 -0.0771
50
+ 38 C46 27.2510 7.1620 15.5460 C.ar 1 012 -0.0695
51
+ 39 O47 25.4910 3.7040 13.8250 O.3 1 012 -0.3230
52
+ 40 C48 26.3930 2.7880 13.2400 C.3 1 012 0.0592
53
+ 41 H1 28.7871 5.8879 10.1049 H 1 012 0.1857
54
+ 42 H2 31.7146 5.4943 9.6593 H 1 012 0.0606
55
+ 43 H3 31.5332 3.2912 10.7763 H 1 012 0.0449
56
+ 44 H4 29.7908 3.5809 11.1035 H 1 012 0.0449
57
+ 45 H5 29.1849 4.4712 13.1994 H 1 012 0.0557
58
+ 46 H6 33.1670 5.2239 11.7054 H 1 012 0.0557
59
+ 47 H7 29.7689 5.6381 15.3232 H 1 012 0.0599
60
+ 48 H8 33.7390 6.3953 13.8274 H 1 012 0.0599
61
+ 49 H9 32.0393 6.6089 15.6420 H 1 012 0.0559
62
+ 50 H10 29.3023 3.9161 8.6216 H 1 012 0.0672
63
+ 51 H11 31.2495 2.7180 8.8993 H 1 012 0.2101
64
+ 52 H12 31.0940 6.0538 7.4417 H 1 012 0.0840
65
+ 53 H13 29.3024 5.9265 7.4153 H 1 012 0.0840
66
+ 54 H14 29.3899 4.3601 5.8007 H 1 012 0.2029
67
+ 55 H15 30.9542 3.9356 6.0880 H 1 012 0.2029
68
+ 56 H16 30.0983 6.4594 4.8487 H 1 012 0.0978
69
+ 57 H17 30.6746 5.0107 3.9566 H 1 012 0.0978
70
+ 58 H18 31.6906 8.1166 5.4567 H 1 012 0.0449
71
+ 59 H19 34.0624 8.8231 5.7827 H 1 012 0.0566
72
+ 60 H20 35.8990 7.1501 5.5967 H 1 012 0.0459
73
+ 61 H21 32.9895 4.0557 4.7475 H 1 012 0.0452
74
+ 62 H22 37.6253 3.9578 5.3064 H 1 012 0.0477
75
+ 63 H23 36.9779 5.0921 6.5396 H 1 012 0.0477
76
+ 64 H24 37.3532 5.6826 4.8851 H 1 012 0.0477
77
+ 65 H25 34.2801 3.0853 4.2352 H 1 012 0.0477
78
+ 66 H26 35.5882 2.4130 5.2665 H 1 012 0.0477
79
+ 67 H27 35.9631 3.0048 3.6124 H 1 012 0.0477
80
+ 68 H28 29.0571 9.2555 10.4029 H 1 012 0.0817
81
+ 69 H29 27.5447 7.1326 9.4053 H 1 012 0.1878
82
+ 70 H30 29.2771 9.0521 12.7848 H 1 012 0.0570
83
+ 71 H31 28.7090 7.3481 12.7771 H 1 012 0.0570
84
+ 72 H32 25.3831 8.6698 13.3009 H 1 012 0.0681
85
+ 73 H33 26.7323 9.3403 14.2791 H 1 012 0.0681
86
+ 74 H34 25.4785 6.1046 12.8125 H 1 012 0.0479
87
+ 75 H35 26.8678 3.8171 16.2024 H 1 012 0.0486
88
+ 76 H36 27.8789 5.8819 17.1804 H 1 012 0.0572
89
+ 77 H37 27.6896 8.0567 15.9728 H 1 012 0.0465
90
+ 78 H38 25.8311 1.9536 12.7949 H 1 012 0.0577
91
+ 79 H39 27.0744 2.4007 14.0118 H 1 012 0.0577
92
+ 80 H40 26.9759 3.2962 12.4577 H 1 012 0.0577
93
+ @<TRIPOS>BOND
94
+ 1 1 2 2
95
+ 2 1 3 am
96
+ 3 1 26 1
97
+ 4 3 4 1
98
+ 5 4 5 1
99
+ 6 4 12 1
100
+ 7 5 6 1
101
+ 8 6 7 ar
102
+ 9 6 8 ar
103
+ 10 7 9 ar
104
+ 11 8 10 ar
105
+ 12 9 11 ar
106
+ 13 10 11 ar
107
+ 14 12 13 1
108
+ 15 12 14 1
109
+ 16 14 15 1
110
+ 17 15 16 1
111
+ 18 16 17 1
112
+ 19 17 18 ar
113
+ 20 17 22 ar
114
+ 21 18 19 ar
115
+ 22 19 20 ar
116
+ 23 20 21 ar
117
+ 24 21 22 ar
118
+ 25 21 23 1
119
+ 26 23 24 1
120
+ 27 23 25 1
121
+ 28 26 27 1
122
+ 29 26 31 1
123
+ 30 27 28 am
124
+ 31 28 29 2
125
+ 32 28 30 am
126
+ 33 30 31 1
127
+ 34 30 32 1
128
+ 35 32 33 1
129
+ 36 33 34 ar
130
+ 37 33 38 ar
131
+ 38 34 35 ar
132
+ 39 35 36 ar
133
+ 40 35 39 1
134
+ 41 36 37 ar
135
+ 42 37 38 ar
136
+ 43 39 40 1
137
+ 44 3 41 1
138
+ 45 4 42 1
139
+ 46 5 43 1
140
+ 47 5 44 1
141
+ 48 7 45 1
142
+ 49 8 46 1
143
+ 50 9 47 1
144
+ 51 10 48 1
145
+ 52 11 49 1
146
+ 53 12 50 1
147
+ 54 13 51 1
148
+ 55 14 52 1
149
+ 56 14 53 1
150
+ 57 15 54 1
151
+ 58 15 55 1
152
+ 59 16 56 1
153
+ 60 16 57 1
154
+ 61 18 58 1
155
+ 62 19 59 1
156
+ 63 20 60 1
157
+ 64 22 61 1
158
+ 65 24 62 1
159
+ 66 24 63 1
160
+ 67 24 64 1
161
+ 68 25 65 1
162
+ 69 25 66 1
163
+ 70 25 67 1
164
+ 71 26 68 1
165
+ 72 27 69 1
166
+ 73 31 70 1
167
+ 74 31 71 1
168
+ 75 32 72 1
169
+ 76 32 73 1
170
+ 77 34 74 1
171
+ 78 36 75 1
172
+ 79 37 76 1
173
+ 80 38 77 1
174
+ 81 40 78 1
175
+ 82 40 79 1
176
+ 83 40 80 1
177
+ @<TRIPOS>SUBSTRUCTURE
178
+ 1 012 1
179
+
3ckp/3ckp_ligand.sdf ADDED
@@ -0,0 +1,169 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 3ckp_ligand
2
+ -I-interpret-
3
+
4
+ 80 83 0 0 0 0 0 0 0 0999 V2000
5
+ 30.0980 7.4040 10.4860 C 0 0 0 0 0
6
+ 31.2330 7.8780 10.5790 O 0 0 0 0 0
7
+ 29.7600 6.1170 10.1350 N 0 0 0 0 0
8
+ 30.7170 5.0530 9.8010 C 0 0 0 0 0
9
+ 30.7750 4.0590 10.9900 C 0 0 0 0 0
10
+ 31.1350 4.7580 12.2880 C 0 0 0 0 0
11
+ 30.1780 4.8860 13.3290 C 0 0 0 0 0
12
+ 32.4210 5.3110 12.4870 C 0 0 0 0 0
13
+ 30.5090 5.5510 14.5360 C 0 0 0 0 0
14
+ 32.7480 5.9770 13.6930 C 0 0 0 0 0
15
+ 31.7900 6.0980 14.7190 C 0 0 0 0 0
16
+ 30.2980 4.3650 8.4910 C 0 0 0 0 0
17
+ 31.2340 3.3520 8.1920 O 0 0 0 0 0
18
+ 30.2440 5.3620 7.3470 C 0 0 0 0 0
19
+ 30.3100 4.7080 6.0210 N 0 3 0 0 0
20
+ 30.7520 5.5760 4.8970 C 0 0 0 0 0
21
+ 32.1790 6.0310 5.0800 C 0 0 0 0 0
22
+ 32.4880 7.3870 5.3740 C 0 0 0 0 0
23
+ 33.8310 7.7880 5.5590 C 0 0 0 0 0
24
+ 34.8710 6.8380 5.4520 C 0 0 0 0 0
25
+ 34.5820 5.4650 5.1540 C 0 0 0 0 0
26
+ 33.2270 5.0890 4.9730 C 0 0 0 0 0
27
+ 35.6070 4.5110 5.0460 N 0 0 0 0 0
28
+ 36.9770 4.8310 5.4710 C 0 0 0 0 0
29
+ 35.3430 3.1690 4.5060 C 0 0 0 0 0
30
+ 28.8850 8.2450 10.8020 C 0 0 0 0 0
31
+ 27.6720 7.6940 10.2230 N 0 0 0 0 0
32
+ 26.7350 8.1760 11.1400 C 0 0 0 0 0
33
+ 25.5470 8.0700 10.9060 O 0 0 0 0 0
34
+ 27.2330 8.7890 12.3170 N 0 0 0 0 0
35
+ 28.6070 8.3310 12.2940 C 0 0 0 0 0
36
+ 26.4440 8.5530 13.5670 C 0 0 0 0 0
37
+ 26.5700 7.2330 14.2980 C 0 0 0 0 0
38
+ 26.0010 6.0550 13.7610 C 0 0 0 0 0
39
+ 26.0970 4.8190 14.4290 C 0 0 0 0 0
40
+ 26.7840 4.7610 15.6760 C 0 0 0 0 0
41
+ 27.3580 5.9310 16.2310 C 0 0 0 0 0
42
+ 27.2510 7.1620 15.5460 C 0 0 0 0 0
43
+ 25.4910 3.7040 13.8250 O 0 0 0 0 0
44
+ 26.3930 2.7880 13.2400 C 0 0 0 0 0
45
+ 28.7676 5.8833 10.1043 H 0 0 0 0 0
46
+ 31.7143 5.4629 9.6411 H 0 0 0 0 0
47
+ 31.5409 3.3132 10.7774 H 0 0 0 0 0
48
+ 29.7913 3.6041 11.1060 H 0 0 0 0 0
49
+ 29.1794 4.4689 13.1987 H 0 0 0 0 0
50
+ 33.1711 5.2234 11.7010 H 0 0 0 0 0
51
+ 29.7648 5.6386 15.3275 H 0 0 0 0 0
52
+ 33.7445 6.3976 13.8281 H 0 0 0 0 0
53
+ 32.0407 6.6118 15.6471 H 0 0 0 0 0
54
+ 29.3029 3.9381 8.6164 H 0 0 0 0 0
55
+ 31.2660 2.7233 8.9168 H 0 0 0 0 0
56
+ 31.1044 6.0249 7.4380 H 0 0 0 0 0
57
+ 29.2962 5.8964 7.4114 H 0 0 0 0 0
58
+ 29.3609 4.4076 5.7988 H 0 0 0 0 0
59
+ 31.0015 3.9624 6.1001 H 0 0 0 0 0
60
+ 30.1096 6.4560 4.8663 H 0 0 0 0 0
61
+ 30.6875 5.0034 3.9718 H 0 0 0 0 0
62
+ 31.6862 8.1206 5.4571 H 0 0 0 0 0
63
+ 34.0637 8.8289 5.7839 H 0 0 0 0 0
64
+ 35.9046 7.1518 5.5975 H 0 0 0 0 0
65
+ 32.9882 4.0499 4.7462 H 0 0 0 0 0
66
+ 37.3486 5.6749 4.8898 H 0 0 0 0 0
67
+ 36.9765 5.0895 6.5299 H 0 0 0 0 0
68
+ 37.6184 3.9650 5.3074 H 0 0 0 0 0
69
+ 34.5974 2.6699 5.1249 H 0 0 0 0 0
70
+ 34.9704 3.2563 3.4854 H 0 0 0 0 0
71
+ 36.2662 2.5895 4.5088 H 0 0 0 0 0
72
+ 29.1235 9.2240 10.3863 H 0 0 0 0 0
73
+ 27.5422 7.1214 9.3889 H 0 0 0 0 0
74
+ 29.2921 8.9928 12.8239 H 0 0 0 0 0
75
+ 28.7565 7.3862 12.8167 H 0 0 0 0 0
76
+ 25.4032 8.5902 13.2455 H 0 0 0 0 0
77
+ 26.8196 9.2942 14.2725 H 0 0 0 0 0
78
+ 25.4756 6.1049 12.8073 H 0 0 0 0 0
79
+ 26.8682 3.8119 16.2053 H 0 0 0 0 0
80
+ 27.8817 5.8817 17.1856 H 0 0 0 0 0
81
+ 27.6920 8.0617 15.9752 H 0 0 0 0 0
82
+ 26.9699 3.2927 12.4651 H 0 0 0 0 0
83
+ 27.0677 2.4051 14.0057 H 0 0 0 0 0
84
+ 25.8351 1.9618 12.7993 H 0 0 0 0 0
85
+ 1 2 2 0 0 0
86
+ 1 3 1 0 0 0
87
+ 1 26 1 0 0 0
88
+ 3 4 1 0 0 0
89
+ 4 5 1 0 0 0
90
+ 4 12 1 0 0 0
91
+ 5 6 1 0 0 0
92
+ 6 7 4 0 0 0
93
+ 6 8 4 0 0 0
94
+ 7 9 4 0 0 0
95
+ 8 10 4 0 0 0
96
+ 9 11 4 0 0 0
97
+ 10 11 4 0 0 0
98
+ 12 13 1 0 0 0
99
+ 12 14 1 0 0 0
100
+ 14 15 1 0 0 0
101
+ 15 16 1 0 0 0
102
+ 16 17 1 0 0 0
103
+ 17 18 4 0 0 0
104
+ 17 22 4 0 0 0
105
+ 18 19 4 0 0 0
106
+ 19 20 4 0 0 0
107
+ 20 21 4 0 0 0
108
+ 21 22 4 0 0 0
109
+ 21 23 1 0 0 0
110
+ 23 24 1 0 0 0
111
+ 23 25 1 0 0 0
112
+ 26 27 1 0 0 0
113
+ 26 31 1 0 0 0
114
+ 27 28 1 0 0 0
115
+ 28 29 2 0 0 0
116
+ 28 30 1 0 0 0
117
+ 30 31 1 0 0 0
118
+ 30 32 1 0 0 0
119
+ 32 33 1 0 0 0
120
+ 33 34 4 0 0 0
121
+ 33 38 4 0 0 0
122
+ 34 35 4 0 0 0
123
+ 35 36 4 0 0 0
124
+ 35 39 1 0 0 0
125
+ 36 37 4 0 0 0
126
+ 37 38 4 0 0 0
127
+ 39 40 1 0 0 0
128
+ 3 41 1 0 0 0
129
+ 4 42 1 0 0 0
130
+ 5 43 1 0 0 0
131
+ 5 44 1 0 0 0
132
+ 7 45 1 0 0 0
133
+ 8 46 1 0 0 0
134
+ 9 47 1 0 0 0
135
+ 10 48 1 0 0 0
136
+ 11 49 1 0 0 0
137
+ 12 50 1 0 0 0
138
+ 13 51 1 0 0 0
139
+ 14 52 1 0 0 0
140
+ 14 53 1 0 0 0
141
+ 15 54 1 0 0 0
142
+ 15 55 1 0 0 0
143
+ 16 56 1 0 0 0
144
+ 16 57 1 0 0 0
145
+ 18 58 1 0 0 0
146
+ 19 59 1 0 0 0
147
+ 20 60 1 0 0 0
148
+ 22 61 1 0 0 0
149
+ 24 62 1 0 0 0
150
+ 24 63 1 0 0 0
151
+ 24 64 1 0 0 0
152
+ 25 65 1 0 0 0
153
+ 25 66 1 0 0 0
154
+ 25 67 1 0 0 0
155
+ 26 68 1 0 0 0
156
+ 27 69 1 0 0 0
157
+ 31 70 1 0 0 0
158
+ 31 71 1 0 0 0
159
+ 32 72 1 0 0 0
160
+ 32 73 1 0 0 0
161
+ 34 74 1 0 0 0
162
+ 36 75 1 0 0 0
163
+ 37 76 1 0 0 0
164
+ 38 77 1 0 0 0
165
+ 40 78 1 0 0 0
166
+ 40 79 1 0 0 0
167
+ 40 80 1 0 0 0
168
+ M END
169
+ $$$$
3ckp/3ckp_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3ckp/3ckp_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3d67/3d67_ligand.mol2 ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:58 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 3d67_ligand
7
+ 27 26 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C8 43.0090 39.1050 42.4790 C.3 1 GEM 0.0691
14
+ 2 S7 42.0890 38.2320 41.1780 S.3 1 GEM -0.1372
15
+ 3 C6 42.8320 36.5820 41.0740 C.3 1 GEM 0.0288
16
+ 4 C5 44.3540 36.5060 41.2220 C.3 1 GEM 0.0716
17
+ 5 N3 44.8310 35.1520 41.4980 N.pl3 1 GEM -0.2715
18
+ 6 C1 44.1720 34.0440 41.1750 C.cat 1 GEM 0.2883
19
+ 7 N4 44.2320 33.5890 39.9300 N.pl3 1 GEM -0.2849
20
+ 8 N2 43.4420 33.4130 42.0880 N.pl3 1 GEM -0.2849
21
+ 9 C9 42.8360 38.4850 43.8410 C.2 1 GEM 0.0494
22
+ 10 O14 41.8670 37.7290 44.0600 O.co2 1 GEM -0.5677
23
+ 11 O15 43.6800 38.7710 44.7110 O.co2 1 GEM -0.5677
24
+ 12 C10 42.5410 40.5610 42.5370 C.3 1 GEM 0.0237
25
+ 13 C11 41.0940 40.6740 42.1570 C.2 1 GEM 0.0375
26
+ 14 O12 40.7910 41.2800 41.1250 O.co2 1 GEM -0.5689
27
+ 15 O13 40.2560 40.1500 42.8940 O.co2 1 GEM -0.5689
28
+ 16 H1 44.0780 39.0805 42.2208 H 1 GEM 0.0597
29
+ 17 H2 42.5705 36.1592 40.0928 H 1 GEM 0.0412
30
+ 18 H3 42.3880 35.9651 41.8692 H 1 GEM 0.0412
31
+ 19 H4 44.6594 37.1616 42.0508 H 1 GEM 0.0697
32
+ 20 H5 44.8157 36.8572 40.2874 H 1 GEM 0.0697
33
+ 21 H6 45.7384 35.0499 41.9746 H 1 GEM 0.2642
34
+ 22 H7 43.7246 32.7311 39.6702 H 1 GEM 0.2615
35
+ 23 H8 44.7859 34.0937 39.2234 H 1 GEM 0.2615
36
+ 24 H9 43.4004 33.7723 43.0524 H 1 GEM 0.2615
37
+ 25 H10 42.9176 32.5644 41.8315 H 1 GEM 0.2615
38
+ 26 H11 43.1442 41.1612 41.8400 H 1 GEM 0.0459
39
+ 27 H12 42.6754 40.9420 43.5601 H 1 GEM 0.0459
40
+ @<TRIPOS>BOND
41
+ 1 1 2 1
42
+ 2 1 9 1
43
+ 3 1 12 1
44
+ 4 2 3 1
45
+ 5 3 4 1
46
+ 6 4 5 1
47
+ 7 5 6 ar
48
+ 8 6 7 ar
49
+ 9 6 8 ar
50
+ 10 9 10 ar
51
+ 11 9 11 ar
52
+ 12 12 13 1
53
+ 13 13 14 ar
54
+ 14 13 15 ar
55
+ 15 1 16 1
56
+ 16 3 17 1
57
+ 17 3 18 1
58
+ 18 4 19 1
59
+ 19 4 20 1
60
+ 20 5 21 1
61
+ 21 7 22 1
62
+ 22 7 23 1
63
+ 23 8 24 1
64
+ 24 8 25 1
65
+ 25 12 26 1
66
+ 26 12 27 1
67
+ @<TRIPOS>SUBSTRUCTURE
68
+ 1 GEM 1
69
+
3d67/3d67_ligand.sdf ADDED
@@ -0,0 +1,61 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 3d67_ligand
2
+ -I-interpret-
3
+
4
+ 28 27 0 0 0 0 0 0 0 0999 V2000
5
+ 43.0090 39.1050 42.4790 C 0 0 0 0 0
6
+ 42.0890 38.2320 41.1780 S 0 0 0 0 0
7
+ 42.8320 36.5820 41.0740 C 0 0 0 0 0
8
+ 44.3540 36.5060 41.2220 C 0 0 0 0 0
9
+ 44.8310 35.1520 41.4980 N 0 0 0 0 0
10
+ 44.1720 34.0440 41.1750 C 0 0 0 0 0
11
+ 44.2320 33.5890 39.9300 N 0 0 0 0 0
12
+ 43.4420 33.4130 42.0880 N 0 0 0 0 0
13
+ 42.8360 38.4850 43.8410 C 0 0 0 0 0
14
+ 41.8670 37.7290 44.0600 O 0 0 0 0 0
15
+ 43.6800 38.7710 44.7110 O 0 0 0 0 0
16
+ 42.5410 40.5610 42.5370 C 0 0 0 0 0
17
+ 41.0940 40.6740 42.1570 C 0 0 0 0 0
18
+ 40.7910 41.2800 41.1250 O 0 0 0 0 0
19
+ 40.2560 40.1500 42.8940 O 0 0 0 0 0
20
+ 44.0660 39.0374 42.2214 H 0 0 0 0 0
21
+ 42.6078 36.2131 40.0731 H 0 0 0 0 0
22
+ 42.4195 36.0127 41.9070 H 0 0 0 0 0
23
+ 44.6389 37.1376 42.0634 H 0 0 0 0 0
24
+ 44.7970 36.8298 40.2802 H 0 0 0 0 0
25
+ 45.7296 35.0509 41.9700 H 0 0 0 0 0
26
+ 43.7154 32.7493 39.6684 H 0 0 0 0 0
27
+ 42.9227 32.5727 41.8340 H 0 0 0 0 0
28
+ 43.4008 33.7688 43.0430 H 0 0 0 0 0
29
+ 41.3429 37.6425 43.2603 H 0 0 0 0 0
30
+ 43.1343 41.1480 41.8359 H 0 0 0 0 0
31
+ 42.6656 40.9289 43.5555 H 0 0 0 0 0
32
+ 41.5880 41.6080 40.7021 H 0 0 0 0 0
33
+ 1 2 1 0 0 0
34
+ 1 9 1 0 0 0
35
+ 1 12 1 0 0 0
36
+ 2 3 1 0 0 0
37
+ 3 4 1 0 0 0
38
+ 4 5 1 0 0 0
39
+ 5 6 1 0 0 0
40
+ 6 7 2 0 0 0
41
+ 6 8 1 0 0 0
42
+ 9 10 1 0 0 0
43
+ 9 11 2 0 0 0
44
+ 12 13 1 0 0 0
45
+ 13 14 1 0 0 0
46
+ 13 15 2 0 0 0
47
+ 1 16 1 0 0 0
48
+ 3 17 1 0 0 0
49
+ 3 18 1 0 0 0
50
+ 4 19 1 0 0 0
51
+ 4 20 1 0 0 0
52
+ 5 21 1 0 0 0
53
+ 7 22 1 0 0 0
54
+ 8 23 1 0 0 0
55
+ 8 24 1 0 0 0
56
+ 10 25 1 0 0 0
57
+ 12 26 1 0 0 0
58
+ 12 27 1 0 0 0
59
+ 14 28 1 0 0 0
60
+ M END
61
+ $$$$
3d67/3d67_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3d67/3d67_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3ejr/3ejr_ligand.mol2 ADDED
@@ -0,0 +1,128 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:59 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 3ejr_ligand
7
+ 55 57 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O10 26.6190 65.3360 8.2760 O.2 1 HN4 -0.3651
14
+ 2 C10 27.1140 66.3070 8.8450 C.2 1 HN4 0.1575
15
+ 3 C11 26.2040 67.2360 9.5930 C.ar 1 HN4 0.0598
16
+ 4 C12 26.7170 68.2930 10.3440 C.ar 1 HN4 -0.0155
17
+ 5 C13 25.8570 69.1650 11.0190 C.ar 1 HN4 -0.0354
18
+ 6 C14 24.4690 68.9810 10.9580 C.ar 1 HN4 -0.0449
19
+ 7 C17 23.5580 69.9420 11.7050 C.3 1 HN4 -0.0433
20
+ 8 C18 23.8080 71.3640 11.1980 C.3 1 HN4 -0.0831
21
+ 9 C19 22.0780 69.6540 11.4300 C.3 1 HN4 -0.0831
22
+ 10 C20 23.8610 69.8360 13.2000 C.3 1 HN4 -0.0831
23
+ 11 C15 23.9660 67.9210 10.2020 C.ar 1 HN4 -0.0354
24
+ 12 C16 24.8190 67.0450 9.5270 C.ar 1 HN4 -0.0155
25
+ 13 C9 28.5960 66.6670 8.7690 C.3 1 HN4 0.0697
26
+ 14 C5 29.4440 65.5890 8.0940 C.3 1 HN4 -0.0046
27
+ 15 N4 30.9050 65.8080 8.2860 N.4 1 HN4 0.2468
28
+ 16 C3 31.3810 65.9710 9.6880 C.3 1 HN4 -0.0017
29
+ 17 C2 32.8160 66.4900 9.4920 C.3 1 HN4 0.1259
30
+ 18 O2 33.7760 65.4340 9.7020 O.3 1 HN4 -0.3837
31
+ 19 C1 32.9100 67.0370 8.0610 C.3 1 HN4 0.1307
32
+ 20 O1 33.7960 66.2070 7.2620 O.3 1 HN4 -0.3833
33
+ 21 C8A 31.4610 67.0010 7.5760 C.3 1 HN4 0.0353
34
+ 22 C8 31.2190 66.9180 6.0770 C.3 1 HN4 0.1004
35
+ 23 O8 31.6320 68.1290 5.4500 O.3 1 HN4 -0.3861
36
+ 24 C7 29.7240 66.6980 5.7970 C.3 1 HN4 -0.0162
37
+ 25 C6 29.1970 65.4830 6.5740 C.3 1 HN4 -0.0050
38
+ 26 H1 27.7893 68.4397 10.4050 H 1 HN4 0.0743
39
+ 27 H2 26.2665 69.9884 11.5930 H 1 HN4 0.0855
40
+ 28 H3 23.1518 72.0652 11.7345 H 1 HN4 0.0140
41
+ 29 H4 23.5930 71.4122 10.1203 H 1 HN4 0.0140
42
+ 30 H5 24.8588 71.6369 11.3749 H 1 HN4 0.0140
43
+ 31 H6 21.8320 68.6386 11.7742 H 1 HN4 0.0140
44
+ 32 H7 21.8837 69.7322 10.3501 H 1 HN4 0.0140
45
+ 33 H8 21.4561 70.3843 11.9683 H 1 HN4 0.0140
46
+ 34 H9 24.9266 70.0461 13.3739 H 1 HN4 0.0140
47
+ 35 H10 23.6256 68.8204 13.5508 H 1 HN4 0.0140
48
+ 36 H11 23.2489 70.5653 13.7508 H 1 HN4 0.0140
49
+ 37 H12 22.8938 67.7750 10.1376 H 1 HN4 0.0855
50
+ 38 H13 24.4101 66.2205 8.9543 H 1 HN4 0.0743
51
+ 39 H14 28.9720 66.8180 9.7917 H 1 HN4 0.0545
52
+ 40 H15 28.6999 67.6016 8.1984 H 1 HN4 0.0545
53
+ 41 H16 29.1739 64.6273 8.5546 H 1 HN4 0.0877
54
+ 42 H17 31.3510 64.9869 7.9080 H 1 HN4 0.2043
55
+ 43 H18 31.3751 65.0107 10.2244 H 1 HN4 0.0841
56
+ 44 H19 30.7654 66.7003 10.2349 H 1 HN4 0.0841
57
+ 45 H20 33.0159 67.2996 10.2093 H 1 HN4 0.0675
58
+ 46 H21 34.6534 65.7756 9.5763 H 1 HN4 0.2101
59
+ 47 H22 33.2886 68.0698 8.0593 H 1 HN4 0.0679
60
+ 48 H23 34.6624 66.2044 7.6515 H 1 HN4 0.2102
61
+ 49 H24 30.9546 67.9116 7.9287 H 1 HN4 0.0904
62
+ 50 H25 31.7956 66.0773 5.6638 H 1 HN4 0.0651
63
+ 51 H26 32.5579 68.2678 5.6108 H 1 HN4 0.2100
64
+ 52 H27 29.5801 66.5274 4.7199 H 1 HN4 0.0294
65
+ 53 H28 29.1639 67.5934 6.1045 H 1 HN4 0.0294
66
+ 54 H29 28.1143 65.3974 6.3994 H 1 HN4 0.0322
67
+ 55 H30 29.7015 64.5805 6.1985 H 1 HN4 0.0322
68
+ @<TRIPOS>BOND
69
+ 1 1 2 2
70
+ 2 2 3 1
71
+ 3 2 13 1
72
+ 4 3 4 ar
73
+ 5 3 12 ar
74
+ 6 4 5 ar
75
+ 7 5 6 ar
76
+ 8 6 7 1
77
+ 9 6 11 ar
78
+ 10 7 8 1
79
+ 11 7 9 1
80
+ 12 7 10 1
81
+ 13 11 12 ar
82
+ 14 13 14 1
83
+ 15 14 15 1
84
+ 16 14 25 1
85
+ 17 15 16 1
86
+ 18 15 21 1
87
+ 19 16 17 1
88
+ 20 17 18 1
89
+ 21 17 19 1
90
+ 22 19 20 1
91
+ 23 19 21 1
92
+ 24 21 22 1
93
+ 25 22 23 1
94
+ 26 22 24 1
95
+ 27 24 25 1
96
+ 28 4 26 1
97
+ 29 5 27 1
98
+ 30 8 28 1
99
+ 31 8 29 1
100
+ 32 8 30 1
101
+ 33 9 31 1
102
+ 34 9 32 1
103
+ 35 9 33 1
104
+ 36 10 34 1
105
+ 37 10 35 1
106
+ 38 10 36 1
107
+ 39 11 37 1
108
+ 40 12 38 1
109
+ 41 13 39 1
110
+ 42 13 40 1
111
+ 43 14 41 1
112
+ 44 15 42 1
113
+ 45 16 43 1
114
+ 46 16 44 1
115
+ 47 17 45 1
116
+ 48 18 46 1
117
+ 49 19 47 1
118
+ 50 20 48 1
119
+ 51 21 49 1
120
+ 52 22 50 1
121
+ 53 23 51 1
122
+ 54 24 52 1
123
+ 55 24 53 1
124
+ 56 25 54 1
125
+ 57 25 55 1
126
+ @<TRIPOS>SUBSTRUCTURE
127
+ 1 HN4 1
128
+
3ejr/3ejr_ligand.sdf ADDED
@@ -0,0 +1,118 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 3ejr_ligand
2
+ -I-interpret-
3
+
4
+ 55 57 0 0 0 0 0 0 0 0999 V2000
5
+ 26.6190 65.3360 8.2760 O 0 0 0 0 0
6
+ 27.1140 66.3070 8.8450 C 0 0 0 0 0
7
+ 26.2040 67.2360 9.5930 C 0 0 0 0 0
8
+ 26.7170 68.2930 10.3440 C 0 0 0 0 0
9
+ 25.8570 69.1650 11.0190 C 0 0 0 0 0
10
+ 24.4690 68.9810 10.9580 C 0 0 0 0 0
11
+ 23.5580 69.9420 11.7050 C 0 0 0 0 0
12
+ 23.8080 71.3640 11.1980 C 0 0 0 0 0
13
+ 22.0780 69.6540 11.4300 C 0 0 0 0 0
14
+ 23.8610 69.8360 13.2000 C 0 0 0 0 0
15
+ 23.9660 67.9210 10.2020 C 0 0 0 0 0
16
+ 24.8190 67.0450 9.5270 C 0 0 0 0 0
17
+ 28.5960 66.6670 8.7690 C 0 0 0 0 0
18
+ 29.4440 65.5890 8.0940 C 0 0 0 0 0
19
+ 30.9050 65.8080 8.2860 N 0 3 0 0 0
20
+ 31.3810 65.9710 9.6880 C 0 0 0 0 0
21
+ 32.8160 66.4900 9.4920 C 0 0 0 0 0
22
+ 33.7760 65.4340 9.7020 O 0 0 0 0 0
23
+ 32.9100 67.0370 8.0610 C 0 0 0 0 0
24
+ 33.7960 66.2070 7.2620 O 0 0 0 0 0
25
+ 31.4610 67.0010 7.5760 C 0 0 0 0 0
26
+ 31.2190 66.9180 6.0770 C 0 0 0 0 0
27
+ 31.6320 68.1290 5.4500 O 0 0 0 0 0
28
+ 29.7240 66.6980 5.7970 C 0 0 0 0 0
29
+ 29.1970 65.4830 6.5740 C 0 0 0 0 0
30
+ 27.7952 68.4405 10.4053 H 0 0 0 0 0
31
+ 26.2688 69.9929 11.5962 H 0 0 0 0 0
32
+ 23.5869 71.4123 10.1317 H 0 0 0 0 0
33
+ 23.1630 72.0588 11.7359 H 0 0 0 0 0
34
+ 24.8515 71.6302 11.3664 H 0 0 0 0 0
35
+ 21.4629 70.3783 11.9639 H 0 0 0 0 0
36
+ 21.8868 69.7319 10.3597 H 0 0 0 0 0
37
+ 21.8354 68.6477 11.7715 H 0 0 0 0 0
38
+ 24.9052 70.0938 13.3770 H 0 0 0 0 0
39
+ 23.2176 70.5233 13.7494 H 0 0 0 0 0
40
+ 23.6754 68.8157 13.5356 H 0 0 0 0 0
41
+ 22.8879 67.7742 10.1372 H 0 0 0 0 0
42
+ 24.4078 66.2159 8.9511 H 0 0 0 0 0
43
+ 28.9604 66.7828 9.7897 H 0 0 0 0 0
44
+ 28.6848 67.5768 8.1753 H 0 0 0 0 0
45
+ 29.1307 64.6661 8.5820 H 0 0 0 0 0
46
+ 31.2401 64.9276 7.8950 H 0 0 0 0 0
47
+ 31.3352 65.0476 10.2654 H 0 0 0 0 0
48
+ 30.7585 66.6459 10.2754 H 0 0 0 0 0
49
+ 33.0421 67.2729 10.2159 H 0 0 0 0 0
50
+ 34.6627 65.7792 9.5749 H 0 0 0 0 0
51
+ 33.3314 68.0399 7.9922 H 0 0 0 0 0
52
+ 33.8457 66.5598 6.3706 H 0 0 0 0 0
53
+ 30.9813 67.9541 7.7987 H 0 0 0 0 0
54
+ 31.7939 66.0823 5.6780 H 0 0 0 0 0
55
+ 31.4758 68.0680 4.5048 H 0 0 0 0 0
56
+ 29.5888 66.5188 4.7304 H 0 0 0 0 0
57
+ 29.1730 67.5836 6.1135 H 0 0 0 0 0
58
+ 28.1201 65.4274 6.4147 H 0 0 0 0 0
59
+ 29.7253 64.6012 6.2115 H 0 0 0 0 0
60
+ 1 2 2 0 0 0
61
+ 2 3 1 0 0 0
62
+ 2 13 1 0 0 0
63
+ 3 4 4 0 0 0
64
+ 3 12 4 0 0 0
65
+ 4 5 4 0 0 0
66
+ 5 6 4 0 0 0
67
+ 6 7 1 0 0 0
68
+ 6 11 4 0 0 0
69
+ 7 8 1 0 0 0
70
+ 7 9 1 0 0 0
71
+ 7 10 1 0 0 0
72
+ 11 12 4 0 0 0
73
+ 13 14 1 0 0 0
74
+ 14 15 1 0 0 0
75
+ 14 25 1 0 0 0
76
+ 15 16 1 0 0 0
77
+ 15 21 1 0 0 0
78
+ 16 17 1 0 0 0
79
+ 17 18 1 0 0 0
80
+ 17 19 1 0 0 0
81
+ 19 20 1 0 0 0
82
+ 19 21 1 0 0 0
83
+ 21 22 1 0 0 0
84
+ 22 23 1 0 0 0
85
+ 22 24 1 0 0 0
86
+ 24 25 1 0 0 0
87
+ 4 26 1 0 0 0
88
+ 5 27 1 0 0 0
89
+ 8 28 1 0 0 0
90
+ 8 29 1 0 0 0
91
+ 8 30 1 0 0 0
92
+ 9 31 1 0 0 0
93
+ 9 32 1 0 0 0
94
+ 9 33 1 0 0 0
95
+ 10 34 1 0 0 0
96
+ 10 35 1 0 0 0
97
+ 10 36 1 0 0 0
98
+ 11 37 1 0 0 0
99
+ 12 38 1 0 0 0
100
+ 13 39 1 0 0 0
101
+ 13 40 1 0 0 0
102
+ 14 41 1 0 0 0
103
+ 15 42 1 0 0 0
104
+ 16 43 1 0 0 0
105
+ 16 44 1 0 0 0
106
+ 17 45 1 0 0 0
107
+ 18 46 1 0 0 0
108
+ 19 47 1 0 0 0
109
+ 20 48 1 0 0 0
110
+ 21 49 1 0 0 0
111
+ 22 50 1 0 0 0
112
+ 23 51 1 0 0 0
113
+ 24 52 1 0 0 0
114
+ 24 53 1 0 0 0
115
+ 25 54 1 0 0 0
116
+ 25 55 1 0 0 0
117
+ M END
118
+ $$$$
3ejr/3ejr_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3ejr/3ejr_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3fzn/3fzn_ligand.mol2 ADDED
@@ -0,0 +1,146 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:59 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 3fzn_ligand
7
+ 64 66 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 PA 107.8070 41.3610 99.1990 P.3 1 D7K 0.3276
14
+ 2 O1A 107.9080 41.2790 100.6960 O.co2 1 D7K -0.5556
15
+ 3 O2A 106.5640 40.9320 98.5630 O.co2 1 D7K -0.5556
16
+ 4 O1B 111.2130 41.8300 98.0640 O.co2 1 D7K -0.5891
17
+ 5 PB 110.6680 40.7070 98.9010 P.3 1 D7K 0.2069
18
+ 6 O2B 110.8350 40.8570 100.4090 O.co2 1 D7K -0.5891
19
+ 7 O3B 111.2970 39.2970 98.4450 O.co2 1 D7K -0.5891
20
+ 8 O3A 109.0410 40.4970 98.5070 O.3 1 D7K -0.1548
21
+ 9 O01 108.1550 42.8520 98.8390 O.3 1 D7K -0.2451
22
+ 10 C01 107.6820 43.4690 97.5880 C.3 1 D7K 0.0875
23
+ 11 C05 108.4960 44.7270 97.3960 C.3 1 D7K -0.0077
24
+ 12 C04 108.3520 45.4780 96.0430 C.2 1 D7K -0.0227
25
+ 13 C03 107.6850 46.6090 95.7590 C.2 1 D7K 0.0015
26
+ 14 CM4 106.8450 47.3680 96.8440 C.3 1 D7K -0.0282
27
+ 15 S1 109.1320 44.8780 94.6460 S.3 1 D7K -0.1230
28
+ 16 C02 108.5680 46.2170 93.6360 C.3 1 D7K 0.1098
29
+ 17 N3 107.7800 47.0420 94.4380 N.pl3 1 D7K -0.3080
30
+ 18 C18 107.0630 48.3140 94.0440 C.3 1 D7K 0.0602
31
+ 19 C19 105.5980 48.1760 93.7800 C.ar 1 D7K 0.0402
32
+ 20 C20 104.7000 48.9130 94.5800 C.ar 1 D7K 0.0082
33
+ 21 C21 104.9860 47.4860 92.7040 C.ar 1 D7K 0.1231
34
+ 22 N22 105.7730 46.7670 91.8970 N.pl3 1 D7K -0.3186
35
+ 23 N23 103.6090 47.4180 92.5660 N.ar 1 D7K -0.2610
36
+ 24 C24 102.7770 48.1200 93.3610 C.ar 1 D7K 0.0758
37
+ 25 N25 103.2810 48.8690 94.3620 N.ar 1 D7K -0.2938
38
+ 26 CM2 101.3660 48.0790 93.1380 C.3 1 D7K -0.0029
39
+ 27 O12 110.2000 48.7960 93.0470 O.co2 1 D7K -0.6244
40
+ 28 P8 110.6460 47.5570 92.2990 P.3 1 D7K 0.1251
41
+ 29 O11 111.3290 47.7250 90.9950 O.co2 1 D7K -0.6244
42
+ 30 O9 111.6430 46.7050 93.2680 O.3 1 D7K -0.2891
43
+ 31 C10 113.0720 46.7950 93.1090 C.3 1 D7K 0.0701
44
+ 32 C7 109.1110 46.3380 92.1700 C.3 1 D7K 0.1790
45
+ 33 O7 108.3400 47.1550 91.2880 O.3 1 D7K -0.4047
46
+ 34 C2 109.4730 45.0720 91.5690 C.ar 1 D7K 0.0010
47
+ 35 C3 108.6440 44.4990 90.6110 C.ar 1 D7K -0.0354
48
+ 36 C4 108.9430 43.2840 90.0090 C.ar 1 D7K -0.0323
49
+ 37 C5 110.1080 42.6040 90.3570 C.ar 1 D7K -0.0340
50
+ 38 C6 110.9570 43.1460 91.2990 C.ar 1 D7K -0.0323
51
+ 39 C1 110.6490 44.3610 91.9080 C.ar 1 D7K -0.0354
52
+ 40 H1 106.6131 43.7163 97.6667 H 1 D7K 0.0634
53
+ 41 H2 107.8383 42.7825 96.7428 H 1 D7K 0.0634
54
+ 42 H3 109.5555 44.4539 97.5096 H 1 D7K 0.0359
55
+ 43 H4 108.2106 45.4286 98.1937 H 1 D7K 0.0359
56
+ 44 H5 106.9228 46.8381 97.8048 H 1 D7K 0.0360
57
+ 45 H6 105.7912 47.4067 96.5310 H 1 D7K 0.0360
58
+ 46 H7 107.2317 48.3915 96.9574 H 1 D7K 0.0360
59
+ 47 H8 107.6840 45.6828 93.2576 H 1 D7K 0.0621
60
+ 48 H9 107.5366 48.6997 93.1291 H 1 D7K 0.0654
61
+ 49 H10 107.1927 49.0416 94.8587 H 1 D7K 0.0654
62
+ 50 H11 105.0915 49.5294 95.3812 H 1 D7K 0.0791
63
+ 51 H12 105.3643 46.2518 91.1042 H 1 D7K 0.1789
64
+ 52 H13 106.7880 46.7283 92.0681 H 1 D7K 0.1789
65
+ 53 H14 101.1487 47.4199 92.2846 H 1 D7K 0.0449
66
+ 54 H15 100.9995 49.0931 92.9206 H 1 D7K 0.0449
67
+ 55 H16 100.8637 47.6924 94.0370 H 1 D7K 0.0449
68
+ 56 H17 113.5649 46.1504 93.8517 H 1 D7K 0.0586
69
+ 57 H18 113.3926 47.8367 93.2573 H 1 D7K 0.0586
70
+ 58 H19 113.3497 46.4665 92.0966 H 1 D7K 0.0586
71
+ 59 H20 108.1672 47.9918 91.7032 H 1 D7K 0.1979
72
+ 60 H21 107.7357 45.0171 90.3251 H 1 D7K 0.0852
73
+ 61 H22 108.2707 42.8651 89.2691 H 1 D7K 0.0698
74
+ 62 H23 110.3457 41.6549 89.8903 H 1 D7K 0.0856
75
+ 63 H24 111.8686 42.6242 91.5671 H 1 D7K 0.0698
76
+ 64 H25 111.3215 44.7686 92.6541 H 1 D7K 0.0852
77
+ @<TRIPOS>BOND
78
+ 1 1 2 ar
79
+ 2 1 3 ar
80
+ 3 1 8 1
81
+ 4 9 1 1
82
+ 5 5 4 ar
83
+ 6 5 6 ar
84
+ 7 5 7 ar
85
+ 8 8 5 1
86
+ 9 10 9 1
87
+ 10 11 10 1
88
+ 11 12 11 1
89
+ 12 13 12 2
90
+ 13 15 12 1
91
+ 14 13 14 1
92
+ 15 17 13 1
93
+ 16 16 15 1
94
+ 17 16 17 1
95
+ 18 32 16 1
96
+ 19 17 18 1
97
+ 20 18 19 1
98
+ 21 19 20 ar
99
+ 22 19 21 ar
100
+ 23 20 25 ar
101
+ 24 21 22 1
102
+ 25 21 23 ar
103
+ 26 23 24 ar
104
+ 27 25 24 ar
105
+ 28 24 26 1
106
+ 29 28 27 ar
107
+ 30 28 29 ar
108
+ 31 28 30 1
109
+ 32 28 32 1
110
+ 33 30 31 1
111
+ 34 32 33 1
112
+ 35 32 34 1
113
+ 36 34 35 ar
114
+ 37 34 39 ar
115
+ 38 35 36 ar
116
+ 39 36 37 ar
117
+ 40 37 38 ar
118
+ 41 38 39 ar
119
+ 42 10 40 1
120
+ 43 10 41 1
121
+ 44 11 42 1
122
+ 45 11 43 1
123
+ 46 14 44 1
124
+ 47 14 45 1
125
+ 48 14 46 1
126
+ 49 16 47 1
127
+ 50 18 48 1
128
+ 51 18 49 1
129
+ 52 20 50 1
130
+ 53 22 51 1
131
+ 54 22 52 1
132
+ 55 26 53 1
133
+ 56 26 54 1
134
+ 57 26 55 1
135
+ 58 31 56 1
136
+ 59 31 57 1
137
+ 60 31 58 1
138
+ 61 33 59 1
139
+ 62 35 60 1
140
+ 63 36 61 1
141
+ 64 37 62 1
142
+ 65 38 63 1
143
+ 66 39 64 1
144
+ @<TRIPOS>SUBSTRUCTURE
145
+ 1 D7K 1
146
+
3fzn/3fzn_ligand.sdf ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 3fzn_ligand
2
+ -I-interpret-
3
+
4
+ 68 70 0 0 0 0 0 0 0 0999 V2000
5
+ 107.8070 41.3610 99.1990 P 0 0 0 0 0
6
+ 107.9080 41.2790 100.6960 O 0 0 0 0 0
7
+ 106.5640 40.9320 98.5630 O 0 0 0 0 0
8
+ 111.2130 41.8300 98.0640 O 0 0 0 0 0
9
+ 110.6680 40.7070 98.9010 P 0 0 0 0 0
10
+ 110.8350 40.8570 100.4090 O 0 0 0 0 0
11
+ 111.2970 39.2970 98.4450 O 0 0 0 0 0
12
+ 109.0410 40.4970 98.5070 O 0 0 0 0 0
13
+ 108.1550 42.8520 98.8390 O 0 0 0 0 0
14
+ 107.6820 43.4690 97.5880 C 0 0 0 0 0
15
+ 108.4960 44.7270 97.3960 C 0 0 0 0 0
16
+ 108.3520 45.4780 96.0430 C 0 0 0 0 0
17
+ 107.6850 46.6090 95.7590 C 0 0 0 0 0
18
+ 106.8450 47.3680 96.8440 C 0 0 0 0 0
19
+ 109.1320 44.8780 94.6460 S 0 0 0 0 0
20
+ 108.5680 46.2170 93.6360 C 0 0 0 0 0
21
+ 107.7800 47.0420 94.4380 N 0 0 0 0 0
22
+ 107.0630 48.3140 94.0440 C 0 0 0 0 0
23
+ 105.5980 48.1760 93.7800 C 0 0 0 0 0
24
+ 104.7000 48.9130 94.5800 C 0 0 0 0 0
25
+ 104.9860 47.4860 92.7040 C 0 0 0 0 0
26
+ 105.7730 46.7670 91.8970 N 0 0 0 0 0
27
+ 103.6090 47.4180 92.5660 N 0 0 0 0 0
28
+ 102.7770 48.1200 93.3610 C 0 0 0 0 0
29
+ 103.2810 48.8690 94.3620 N 0 0 0 0 0
30
+ 101.3660 48.0790 93.1380 C 0 0 0 0 0
31
+ 110.2000 48.7960 93.0470 O 0 0 0 0 0
32
+ 110.6460 47.5570 92.2990 P 0 0 0 0 0
33
+ 111.3290 47.7250 90.9950 O 0 0 0 0 0
34
+ 111.6430 46.7050 93.2680 O 0 0 0 0 0
35
+ 113.0720 46.7950 93.1090 C 0 0 0 0 0
36
+ 109.1110 46.3380 92.1700 C 0 0 0 0 0
37
+ 108.3400 47.1550 91.2880 O 0 0 0 0 0
38
+ 109.4730 45.0720 91.5690 C 0 0 0 0 0
39
+ 108.6440 44.4990 90.6110 C 0 0 0 0 0
40
+ 108.9430 43.2840 90.0090 C 0 0 0 0 0
41
+ 110.1080 42.6040 90.3570 C 0 0 0 0 0
42
+ 110.9570 43.1460 91.2990 C 0 0 0 0 0
43
+ 110.6490 44.3610 91.9080 C 0 0 0 0 0
44
+ 108.7722 41.5905 100.9748 H 0 0 0 0 0
45
+ 110.4565 40.0925 100.8493 H 0 0 0 0 0
46
+ 110.9360 38.5951 98.9915 H 0 0 0 0 0
47
+ 106.6176 43.6974 97.6435 H 0 0 0 0 0
48
+ 107.8090 42.7895 96.7453 H 0 0 0 0 0
49
+ 109.5382 44.4117 97.4461 H 0 0 0 0 0
50
+ 108.1422 45.4233 98.1563 H 0 0 0 0 0
51
+ 106.0630 46.7097 97.2223 H 0 0 0 0 0
52
+ 107.4982 47.6669 97.6638 H 0 0 0 0 0
53
+ 106.3920 48.2531 96.3974 H 0 0 0 0 0
54
+ 108.1311 46.6013 92.7143 H 0 0 0 0 0
55
+ 107.5153 48.6471 93.1099 H 0 0 0 0 0
56
+ 107.1621 48.9983 94.8866 H 0 0 0 0 0
57
+ 105.0936 49.5328 95.3856 H 0 0 0 0 0
58
+ 106.7781 46.7287 92.0664 H 0 0 0 0 0
59
+ 105.3683 46.2568 91.1119 H 0 0 0 0 0
60
+ 101.1468 48.4492 92.1365 H 0 0 0 0 0
61
+ 101.0143 47.0516 93.2320 H 0 0 0 0 0
62
+ 100.8645 48.7050 93.8760 H 0 0 0 0 0
63
+ 109.7760 48.5372 93.8685 H 0 0 0 0 0
64
+ 113.3459 46.4693 92.1055 H 0 0 0 0 0
65
+ 113.3883 47.8277 93.2562 H 0 0 0 0 0
66
+ 113.5592 46.1559 93.8454 H 0 0 0 0 0
67
+ 108.7519 47.1651 90.4209 H 0 0 0 0 0
68
+ 107.7307 45.0200 90.3235 H 0 0 0 0 0
69
+ 108.2669 42.8627 89.2650 H 0 0 0 0 0
70
+ 110.3470 41.6496 89.8877 H 0 0 0 0 0
71
+ 111.8736 42.6214 91.5686 H 0 0 0 0 0
72
+ 111.3253 44.7708 92.6582 H 0 0 0 0 0
73
+ 1 2 1 0 0 0
74
+ 1 3 2 0 0 0
75
+ 1 8 1 0 0 0
76
+ 9 1 1 0 0 0
77
+ 5 4 2 0 0 0
78
+ 5 6 1 0 0 0
79
+ 5 7 1 0 0 0
80
+ 8 5 1 0 0 0
81
+ 10 9 1 0 0 0
82
+ 11 10 1 0 0 0
83
+ 12 11 1 0 0 0
84
+ 13 12 2 0 0 0
85
+ 15 12 1 0 0 0
86
+ 13 14 1 0 0 0
87
+ 17 13 1 0 0 0
88
+ 16 15 1 0 0 0
89
+ 16 17 1 0 0 0
90
+ 32 16 1 0 0 0
91
+ 17 18 1 0 0 0
92
+ 18 19 1 0 0 0
93
+ 19 20 4 0 0 0
94
+ 19 21 4 0 0 0
95
+ 20 25 4 0 0 0
96
+ 21 22 1 0 0 0
97
+ 21 23 4 0 0 0
98
+ 23 24 4 0 0 0
99
+ 25 24 4 0 0 0
100
+ 24 26 1 0 0 0
101
+ 28 27 1 0 0 0
102
+ 28 29 2 0 0 0
103
+ 28 30 1 0 0 0
104
+ 28 32 1 0 0 0
105
+ 30 31 1 0 0 0
106
+ 32 33 1 0 0 0
107
+ 32 34 1 0 0 0
108
+ 34 35 4 0 0 0
109
+ 34 39 4 0 0 0
110
+ 35 36 4 0 0 0
111
+ 36 37 4 0 0 0
112
+ 37 38 4 0 0 0
113
+ 38 39 4 0 0 0
114
+ 2 40 1 0 0 0
115
+ 6 41 1 0 0 0
116
+ 7 42 1 0 0 0
117
+ 10 43 1 0 0 0
118
+ 10 44 1 0 0 0
119
+ 11 45 1 0 0 0
120
+ 11 46 1 0 0 0
121
+ 14 47 1 0 0 0
122
+ 14 48 1 0 0 0
123
+ 14 49 1 0 0 0
124
+ 16 50 1 0 0 0
125
+ 18 51 1 0 0 0
126
+ 18 52 1 0 0 0
127
+ 20 53 1 0 0 0
128
+ 22 54 1 0 0 0
129
+ 22 55 1 0 0 0
130
+ 26 56 1 0 0 0
131
+ 26 57 1 0 0 0
132
+ 26 58 1 0 0 0
133
+ 27 59 1 0 0 0
134
+ 31 60 1 0 0 0
135
+ 31 61 1 0 0 0
136
+ 31 62 1 0 0 0
137
+ 33 63 1 0 0 0
138
+ 35 64 1 0 0 0
139
+ 36 65 1 0 0 0
140
+ 37 66 1 0 0 0
141
+ 38 67 1 0 0 0
142
+ 39 68 1 0 0 0
143
+ M END
144
+ $$$$
3fzn/3fzn_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3fzn/3fzn_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3gp0/3gp0_ligand.mol2 ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:00 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 3gp0_ligand
7
+ 61 65 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O17 19.8780 60.1390 22.9360 O.2 1 NIL -0.3763
14
+ 2 C16 19.1410 59.7490 23.8470 C.2 1 NIL 0.2249
15
+ 3 N14 18.3680 58.6150 23.7530 N.am 1 NIL -0.2298
16
+ 4 C11 18.4440 57.7110 22.7500 C.ar 1 NIL 0.0913
17
+ 5 C9 17.3340 56.8940 22.4470 C.ar 1 NIL 0.0236
18
+ 6 C8 17.3950 55.9320 21.4600 C.ar 1 NIL 0.1136
19
+ 7 N51 16.3110 55.1500 21.2400 N.pl3 1 NIL -0.2156
20
+ 8 C56 15.2030 55.0650 22.0270 C.2 1 NIL 0.0460
21
+ 9 C55 14.4220 54.1530 21.4650 C.2 1 NIL -0.0066
22
+ 10 C58 13.0550 53.7100 22.0060 C.3 1 NIL -0.0375
23
+ 11 N54 15.0210 53.6560 20.3830 N.2 1 NIL -0.3221
24
+ 12 C52 16.1830 54.2740 20.2330 C.2 1 NIL 0.1083
25
+ 13 C6 18.6080 55.7200 20.7550 C.ar 1 NIL -0.0109
26
+ 14 C12 19.6470 57.5120 22.0380 C.ar 1 NIL -0.0185
27
+ 15 C5 19.7220 56.5290 21.0490 C.ar 1 NIL 0.0293
28
+ 16 C2 21.0390 56.3490 20.2500 C.3 1 NIL 0.3708
29
+ 17 F4 22.1010 56.2240 21.0030 F 1 NIL -0.2213
30
+ 18 F3 20.9400 55.3410 19.4480 F 1 NIL -0.2213
31
+ 19 F1 21.3140 57.3350 19.4510 F 1 NIL -0.2213
32
+ 20 C18 19.0860 60.5960 25.1220 C.ar 1 NIL 0.0394
33
+ 21 C25 18.4420 60.1960 26.3010 C.ar 1 NIL -0.0595
34
+ 22 C23 18.4570 61.0080 27.4390 C.ar 1 NIL -0.0636
35
+ 23 C22 19.1550 62.2240 27.4160 C.ar 1 NIL -0.0165
36
+ 24 C27 19.1860 63.1270 28.6500 C.3 1 NIL -0.0311
37
+ 25 C21 19.8120 62.6190 26.2570 C.ar 1 NIL 0.0734
38
+ 26 C19 19.7860 61.8080 25.1080 C.ar 1 NIL -0.0242
39
+ 27 N31 20.4830 63.7890 26.2300 N.pl3 1 NIL -0.2435
40
+ 28 C33 20.2290 64.7980 25.3740 C.ar 1 NIL 0.2095
41
+ 29 N40 19.0500 64.9280 24.7240 N.ar 1 NIL -0.2516
42
+ 30 C38 18.8170 65.9400 23.9070 C.ar 1 NIL 0.0146
43
+ 31 C36 19.8230 66.9020 23.7160 C.ar 1 NIL -0.0153
44
+ 32 C35 21.0570 66.7530 24.3810 C.ar 1 NIL 0.0621
45
+ 33 N34 21.2200 65.7040 25.2090 N.ar 1 NIL -0.2456
46
+ 34 C41 22.1420 67.6590 24.1940 C.ar 1 NIL 0.0316
47
+ 35 C49 22.0460 68.7000 23.2470 C.ar 1 NIL -0.0291
48
+ 36 C47 23.1410 69.5810 23.0690 C.ar 1 NIL -0.0301
49
+ 37 C45 24.3000 69.3720 23.8450 C.ar 1 NIL 0.0142
50
+ 38 N44 24.3900 68.3550 24.7240 N.ar 1 NIL -0.2920
51
+ 39 C42 23.3470 67.5040 24.9260 C.ar 1 NIL 0.0248
52
+ 40 H1 17.7014 58.4468 24.4792 H 1 NIL 0.2251
53
+ 41 H2 16.4124 57.0253 23.0024 H 1 NIL 0.0728
54
+ 42 H3 14.9996 55.6316 22.9345 H 1 NIL 0.0743
55
+ 43 H4 12.6293 52.9428 21.3426 H 1 NIL 0.0340
56
+ 44 H5 12.3783 54.5763 22.0463 H 1 NIL 0.0340
57
+ 45 H6 13.1781 53.2935 23.0166 H 1 NIL 0.0340
58
+ 46 H7 16.9043 54.1017 19.4355 H 1 NIL 0.1223
59
+ 47 H8 18.6760 54.9452 19.9999 H 1 NIL 0.0700
60
+ 48 H9 20.5141 58.1236 22.2596 H 1 NIL 0.0664
61
+ 49 H10 17.9251 59.2437 26.3308 H 1 NIL 0.0556
62
+ 50 H11 17.9313 60.6989 28.3352 H 1 NIL 0.0538
63
+ 51 H12 18.6169 62.6547 29.4643 H 1 NIL 0.0379
64
+ 52 H13 18.7353 64.0998 28.4040 H 1 NIL 0.0379
65
+ 53 H14 20.2280 63.2759 28.9693 H 1 NIL 0.0379
66
+ 54 H15 20.3082 62.1218 24.2114 H 1 NIL 0.0565
67
+ 55 H16 21.2435 63.9203 26.9122 H 1 NIL 0.2160
68
+ 56 H17 17.8664 66.0265 23.3932 H 1 NIL 0.0893
69
+ 57 H18 19.6519 67.7506 23.0636 H 1 NIL 0.0677
70
+ 58 H19 21.1427 68.8247 22.6609 H 1 NIL 0.0773
71
+ 59 H20 23.0894 70.3948 22.3548 H 1 NIL 0.0718
72
+ 60 H21 25.1403 70.0473 23.7312 H 1 NIL 0.0847
73
+ 61 H22 23.4379 66.7030 25.6507 H 1 NIL 0.0864
74
+ @<TRIPOS>BOND
75
+ 1 1 2 2
76
+ 2 2 3 am
77
+ 3 2 20 1
78
+ 4 3 4 1
79
+ 5 4 5 ar
80
+ 6 4 14 ar
81
+ 7 5 6 ar
82
+ 8 6 7 1
83
+ 9 6 13 ar
84
+ 10 7 8 1
85
+ 11 7 12 1
86
+ 12 8 9 2
87
+ 13 9 10 1
88
+ 14 9 11 1
89
+ 15 11 12 2
90
+ 16 13 15 ar
91
+ 17 14 15 ar
92
+ 18 15 16 1
93
+ 19 16 17 1
94
+ 20 16 18 1
95
+ 21 16 19 1
96
+ 22 20 21 ar
97
+ 23 20 26 ar
98
+ 24 21 22 ar
99
+ 25 22 23 ar
100
+ 26 23 24 1
101
+ 27 23 25 ar
102
+ 28 25 26 ar
103
+ 29 25 27 1
104
+ 30 27 28 1
105
+ 31 28 29 ar
106
+ 32 28 33 ar
107
+ 33 29 30 ar
108
+ 34 30 31 ar
109
+ 35 31 32 ar
110
+ 36 32 33 ar
111
+ 37 32 34 1
112
+ 38 34 35 ar
113
+ 39 34 39 ar
114
+ 40 35 36 ar
115
+ 41 36 37 ar
116
+ 42 37 38 ar
117
+ 43 38 39 ar
118
+ 44 3 40 1
119
+ 45 5 41 1
120
+ 46 8 42 1
121
+ 47 10 43 1
122
+ 48 10 44 1
123
+ 49 10 45 1
124
+ 50 12 46 1
125
+ 51 13 47 1
126
+ 52 14 48 1
127
+ 53 21 49 1
128
+ 54 22 50 1
129
+ 55 24 51 1
130
+ 56 24 52 1
131
+ 57 24 53 1
132
+ 58 26 54 1
133
+ 59 27 55 1
134
+ 60 30 56 1
135
+ 61 31 57 1
136
+ 62 35 58 1
137
+ 63 36 59 1
138
+ 64 37 60 1
139
+ 65 39 61 1
140
+ @<TRIPOS>SUBSTRUCTURE
141
+ 1 NIL 1
142
+
3gp0/3gp0_ligand.sdf ADDED
@@ -0,0 +1,132 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 3gp0_ligand
2
+ -I-interpret-
3
+
4
+ 61 65 0 0 0 0 0 0 0 0999 V2000
5
+ 19.8780 60.1390 22.9360 O 0 0 0 0 0
6
+ 19.1410 59.7490 23.8470 C 0 0 0 0 0
7
+ 18.3680 58.6150 23.7530 N 0 0 0 0 0
8
+ 18.4440 57.7110 22.7500 C 0 0 0 0 0
9
+ 17.3340 56.8940 22.4470 C 0 0 0 0 0
10
+ 17.3950 55.9320 21.4600 C 0 0 0 0 0
11
+ 16.3110 55.1500 21.2400 N 0 0 0 0 0
12
+ 15.2030 55.0650 22.0270 C 0 0 0 0 0
13
+ 14.4220 54.1530 21.4650 C 0 0 0 0 0
14
+ 13.0550 53.7100 22.0060 C 0 0 0 0 0
15
+ 15.0210 53.6560 20.3830 N 0 0 0 0 0
16
+ 16.1830 54.2740 20.2330 C 0 0 0 0 0
17
+ 18.6080 55.7200 20.7550 C 0 0 0 0 0
18
+ 19.6470 57.5120 22.0380 C 0 0 0 0 0
19
+ 19.7220 56.5290 21.0490 C 0 0 0 0 0
20
+ 21.0390 56.3490 20.2500 C 0 0 0 0 0
21
+ 22.1010 56.2240 21.0030 F 0 0 0 0 0
22
+ 20.9400 55.3410 19.4480 F 0 0 0 0 0
23
+ 21.3140 57.3350 19.4510 F 0 0 0 0 0
24
+ 19.0860 60.5960 25.1220 C 0 0 0 0 0
25
+ 18.4420 60.1960 26.3010 C 0 0 0 0 0
26
+ 18.4570 61.0080 27.4390 C 0 0 0 0 0
27
+ 19.1550 62.2240 27.4160 C 0 0 0 0 0
28
+ 19.1860 63.1270 28.6500 C 0 0 0 0 0
29
+ 19.8120 62.6190 26.2570 C 0 0 0 0 0
30
+ 19.7860 61.8080 25.1080 C 0 0 0 0 0
31
+ 20.4830 63.7890 26.2300 N 0 0 0 0 0
32
+ 20.2290 64.7980 25.3740 C 0 0 0 0 0
33
+ 19.0500 64.9280 24.7240 N 0 0 0 0 0
34
+ 18.8170 65.9400 23.9070 C 0 0 0 0 0
35
+ 19.8230 66.9020 23.7160 C 0 0 0 0 0
36
+ 21.0570 66.7530 24.3810 C 0 0 0 0 0
37
+ 21.2200 65.7040 25.2090 N 0 0 0 0 0
38
+ 22.1420 67.6590 24.1940 C 0 0 0 0 0
39
+ 22.0460 68.7000 23.2470 C 0 0 0 0 0
40
+ 23.1410 69.5810 23.0690 C 0 0 0 0 0
41
+ 24.3000 69.3720 23.8450 C 0 0 0 0 0
42
+ 24.3900 68.3550 24.7240 N 0 0 0 0 0
43
+ 23.3470 67.5040 24.9260 C 0 0 0 0 0
44
+ 17.6880 58.4435 24.4937 H 0 0 0 0 0
45
+ 16.4073 57.0260 23.0055 H 0 0 0 0 0
46
+ 14.9994 55.6321 22.9353 H 0 0 0 0 0
47
+ 13.1783 53.2976 23.0074 H 0 0 0 0 0
48
+ 12.3855 54.5692 22.0455 H 0 0 0 0 0
49
+ 12.6342 52.9498 21.3478 H 0 0 0 0 0
50
+ 16.9050 54.1015 19.4348 H 0 0 0 0 0
51
+ 18.6764 54.9410 19.9957 H 0 0 0 0 0
52
+ 20.5189 58.1270 22.2608 H 0 0 0 0 0
53
+ 17.9222 59.2384 26.3310 H 0 0 0 0 0
54
+ 17.9284 60.6972 28.3402 H 0 0 0 0 0
55
+ 18.1686 63.4181 28.9113 H 0 0 0 0 0
56
+ 19.6359 62.5866 29.4829 H 0 0 0 0 0
57
+ 19.7755 64.0176 28.4322 H 0 0 0 0 0
58
+ 20.3111 62.1235 24.2064 H 0 0 0 0 0
59
+ 21.2361 63.9190 26.9056 H 0 0 0 0 0
60
+ 17.8612 66.0270 23.3903 H 0 0 0 0 0
61
+ 19.6510 67.7553 23.0600 H 0 0 0 0 0
62
+ 21.1377 68.8254 22.6576 H 0 0 0 0 0
63
+ 23.0891 70.3993 22.3508 H 0 0 0 0 0
64
+ 25.1450 70.0510 23.7306 H 0 0 0 0 0
65
+ 23.4384 66.6985 25.6547 H 0 0 0 0 0
66
+ 1 2 2 0 0 0
67
+ 2 3 1 0 0 0
68
+ 2 20 1 0 0 0
69
+ 3 4 1 0 0 0
70
+ 4 5 4 0 0 0
71
+ 4 14 4 0 0 0
72
+ 5 6 4 0 0 0
73
+ 6 7 1 0 0 0
74
+ 6 13 4 0 0 0
75
+ 7 8 4 0 0 0
76
+ 7 12 4 0 0 0
77
+ 8 9 4 0 0 0
78
+ 9 10 1 0 0 0
79
+ 9 11 4 0 0 0
80
+ 11 12 4 0 0 0
81
+ 13 15 4 0 0 0
82
+ 14 15 4 0 0 0
83
+ 15 16 1 0 0 0
84
+ 16 17 1 0 0 0
85
+ 16 18 1 0 0 0
86
+ 16 19 1 0 0 0
87
+ 20 21 4 0 0 0
88
+ 20 26 4 0 0 0
89
+ 21 22 4 0 0 0
90
+ 22 23 4 0 0 0
91
+ 23 24 1 0 0 0
92
+ 23 25 4 0 0 0
93
+ 25 26 4 0 0 0
94
+ 25 27 1 0 0 0
95
+ 27 28 1 0 0 0
96
+ 28 29 4 0 0 0
97
+ 28 33 4 0 0 0
98
+ 29 30 4 0 0 0
99
+ 30 31 4 0 0 0
100
+ 31 32 4 0 0 0
101
+ 32 33 4 0 0 0
102
+ 32 34 1 0 0 0
103
+ 34 35 4 0 0 0
104
+ 34 39 4 0 0 0
105
+ 35 36 4 0 0 0
106
+ 36 37 4 0 0 0
107
+ 37 38 4 0 0 0
108
+ 38 39 4 0 0 0
109
+ 3 40 1 0 0 0
110
+ 5 41 1 0 0 0
111
+ 8 42 1 0 0 0
112
+ 10 43 1 0 0 0
113
+ 10 44 1 0 0 0
114
+ 10 45 1 0 0 0
115
+ 12 46 1 0 0 0
116
+ 13 47 1 0 0 0
117
+ 14 48 1 0 0 0
118
+ 21 49 1 0 0 0
119
+ 22 50 1 0 0 0
120
+ 24 51 1 0 0 0
121
+ 24 52 1 0 0 0
122
+ 24 53 1 0 0 0
123
+ 26 54 1 0 0 0
124
+ 27 55 1 0 0 0
125
+ 30 56 1 0 0 0
126
+ 31 57 1 0 0 0
127
+ 35 58 1 0 0 0
128
+ 36 59 1 0 0 0
129
+ 37 60 1 0 0 0
130
+ 39 61 1 0 0 0
131
+ M END
132
+ $$$$
3gp0/3gp0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3gp0/3gp0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3i28/3i28_ligand.mol2 ADDED
@@ -0,0 +1,122 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:01 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 3i28_ligand
7
+ 52 54 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C5 76.5500 -8.5710 72.6420 C.ar 1 34N 0.0811
14
+ 2 C6 76.6930 -7.8800 71.4490 C.ar 1 34N -0.0434
15
+ 3 C7 76.0050 -8.3230 70.3220 C.ar 1 34N -0.0564
16
+ 4 C8 75.1870 -9.4530 70.3820 C.ar 1 34N -0.0293
17
+ 5 C10 75.7320 -9.6900 72.7060 C.ar 1 34N -0.0434
18
+ 6 C13 73.9330 -9.7370 66.7590 C.3 1 34N 0.0342
19
+ 7 C15 74.9540 -8.8750 64.7200 C.2 1 34N 0.2105
20
+ 8 C17 75.0330 -7.8340 63.6640 C.ar 1 34N 0.0580
21
+ 9 C20 75.1940 -5.8980 61.6940 C.ar 1 34N 0.0992
22
+ 10 C21 76.1900 -6.8620 61.8210 C.ar 1 34N -0.0221
23
+ 11 C22 76.1140 -7.8180 62.7930 C.ar 1 34N -0.0315
24
+ 12 C26 75.7920 -12.0230 68.7710 C.ar 1 34N -0.0597
25
+ 13 C28 74.7470 -14.1770 68.7210 C.ar 1 34N 0.1251
26
+ 14 F29 74.8200 -15.5240 68.5920 F 1 34N -0.1890
27
+ 15 C27 75.8900 -13.3950 68.6360 C.ar 1 34N -0.0345
28
+ 16 C30 73.5130 -13.5840 68.9290 C.ar 1 34N -0.0345
29
+ 17 C31 73.4130 -12.2210 69.0740 C.ar 1 34N -0.0597
30
+ 18 C25 74.5550 -11.4390 68.9890 C.ar 1 34N -0.0326
31
+ 19 C11 74.4000 -9.9500 69.1710 C.3 1 34N 0.0255
32
+ 20 C9 75.0480 -10.1260 71.5820 C.ar 1 34N -0.0564
33
+ 21 S2 77.4080 -8.0520 74.0940 S.o2 1 34N -0.0087
34
+ 22 O3 76.5430 -8.3950 75.1650 O.2 1 34N -0.1704
35
+ 23 O4 77.7600 -6.6840 73.8950 O.2 1 34N -0.1704
36
+ 24 C1 78.8760 -9.1170 74.0300 C.3 1 34N 0.0588
37
+ 25 C12 74.7890 -9.1980 67.9040 C.3 1 34N -0.0112
38
+ 26 N14 74.0290 -8.7360 65.6970 N.am 1 34N -0.2848
39
+ 27 O16 75.7140 -9.8260 64.7080 O.2 1 34N -0.3812
40
+ 28 C23 75.3380 -4.9110 60.6680 C.1 1 34N 0.1035
41
+ 29 N24 75.4190 -4.1130 59.8640 N.1 1 34N -0.3262
42
+ 30 C19 74.0990 -5.8850 62.5700 C.ar 1 34N -0.0221
43
+ 31 C18 74.0230 -6.8640 63.5540 C.ar 1 34N -0.0315
44
+ 32 H1 77.3320 -7.0061 71.3939 H 1 34N 0.0619
45
+ 33 H2 76.1058 -7.7840 69.3869 H 1 34N 0.0561
46
+ 34 H3 75.6271 -10.2271 73.6417 H 1 34N 0.0619
47
+ 35 H4 72.8884 -9.8557 67.0824 H 1 34N 0.0523
48
+ 36 H5 74.3215 -10.7055 66.4111 H 1 34N 0.0523
49
+ 37 H6 77.0345 -6.8537 61.1414 H 1 34N 0.0727
50
+ 38 H7 76.8961 -8.5630 62.8844 H 1 34N 0.0690
51
+ 39 H8 76.6807 -11.4057 68.7065 H 1 34N 0.0551
52
+ 40 H9 76.8551 -13.8579 68.4646 H 1 34N 0.0587
53
+ 41 H10 72.6211 -14.1982 68.9777 H 1 34N 0.0587
54
+ 42 H11 72.4482 -11.7605 69.2535 H 1 34N 0.0551
55
+ 43 H12 73.3359 -9.7479 69.3626 H 1 34N 0.0611
56
+ 44 H13 74.4035 -10.9954 71.6437 H 1 34N 0.0561
57
+ 45 H14 79.5225 -8.9025 74.8937 H 1 34N 0.0467
58
+ 46 H15 79.4301 -8.9222 73.0999 H 1 34N 0.0467
59
+ 47 H16 78.5653 -10.1718 74.0576 H 1 34N 0.0467
60
+ 48 H17 74.6030 -8.1219 68.0357 H 1 34N 0.0330
61
+ 49 H18 75.8542 -9.3618 67.6840 H 1 34N 0.0330
62
+ 50 H19 73.4113 -7.9496 65.6932 H 1 34N 0.1846
63
+ 51 H20 73.3284 -5.1278 62.4817 H 1 34N 0.0727
64
+ 52 H21 73.1822 -6.8789 64.2381 H 1 34N 0.0690
65
+ @<TRIPOS>BOND
66
+ 1 2 1 ar
67
+ 2 5 1 ar
68
+ 3 1 21 1
69
+ 4 3 2 ar
70
+ 5 4 3 ar
71
+ 6 19 4 1
72
+ 7 4 20 ar
73
+ 8 20 5 ar
74
+ 9 25 6 1
75
+ 10 6 26 1
76
+ 11 7 8 1
77
+ 12 26 7 am
78
+ 13 7 27 2
79
+ 14 8 11 ar
80
+ 15 8 31 ar
81
+ 16 10 9 ar
82
+ 17 9 28 1
83
+ 18 9 30 ar
84
+ 19 11 10 ar
85
+ 20 12 15 ar
86
+ 21 18 12 ar
87
+ 22 13 14 1
88
+ 23 15 13 ar
89
+ 24 16 13 ar
90
+ 25 17 16 ar
91
+ 26 18 17 ar
92
+ 27 19 18 1
93
+ 28 19 25 1
94
+ 29 21 22 2
95
+ 30 21 23 2
96
+ 31 21 24 1
97
+ 32 28 29 3
98
+ 33 30 31 ar
99
+ 34 2 32 1
100
+ 35 3 33 1
101
+ 36 5 34 1
102
+ 37 6 35 1
103
+ 38 6 36 1
104
+ 39 10 37 1
105
+ 40 11 38 1
106
+ 41 12 39 1
107
+ 42 15 40 1
108
+ 43 16 41 1
109
+ 44 17 42 1
110
+ 45 19 43 1
111
+ 46 20 44 1
112
+ 47 24 45 1
113
+ 48 24 46 1
114
+ 49 24 47 1
115
+ 50 25 48 1
116
+ 51 25 49 1
117
+ 52 26 50 1
118
+ 53 30 51 1
119
+ 54 31 52 1
120
+ @<TRIPOS>SUBSTRUCTURE
121
+ 1 34N 1
122
+
3i28/3i28_ligand.sdf ADDED
@@ -0,0 +1,112 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 3i28_ligand
2
+ -I-interpret-
3
+
4
+ 52 54 0 0 0 0 0 0 0 0999 V2000
5
+ 76.5500 -8.5710 72.6420 C 0 0 0 0 0
6
+ 76.6930 -7.8800 71.4490 C 0 0 0 0 0
7
+ 76.0050 -8.3230 70.3220 C 0 0 0 0 0
8
+ 75.1870 -9.4530 70.3820 C 0 0 0 0 0
9
+ 75.7320 -9.6900 72.7060 C 0 0 0 0 0
10
+ 73.9330 -9.7370 66.7590 C 0 0 0 0 0
11
+ 74.9540 -8.8750 64.7200 C 0 0 0 0 0
12
+ 75.0330 -7.8340 63.6640 C 0 0 0 0 0
13
+ 75.1940 -5.8980 61.6940 C 0 0 0 0 0
14
+ 76.1900 -6.8620 61.8210 C 0 0 0 0 0
15
+ 76.1140 -7.8180 62.7930 C 0 0 0 0 0
16
+ 75.7920 -12.0230 68.7710 C 0 0 0 0 0
17
+ 74.7470 -14.1770 68.7210 C 0 0 0 0 0
18
+ 74.8200 -15.5240 68.5920 F 0 0 0 0 0
19
+ 75.8900 -13.3950 68.6360 C 0 0 0 0 0
20
+ 73.5130 -13.5840 68.9290 C 0 0 0 0 0
21
+ 73.4130 -12.2210 69.0740 C 0 0 0 0 0
22
+ 74.5550 -11.4390 68.9890 C 0 0 0 0 0
23
+ 74.4000 -9.9500 69.1710 C 0 0 0 0 0
24
+ 75.0480 -10.1260 71.5820 C 0 0 0 0 0
25
+ 77.4080 -8.0520 74.0940 S 0 0 0 0 0
26
+ 76.5430 -8.3950 75.1650 O 0 0 0 0 0
27
+ 77.7600 -6.6840 73.8950 O 0 0 0 0 0
28
+ 78.8760 -9.1170 74.0300 C 0 0 0 0 0
29
+ 74.7890 -9.1980 67.9040 C 0 0 0 0 0
30
+ 74.0290 -8.7360 65.6970 N 0 0 0 0 0
31
+ 75.7140 -9.8260 64.7080 O 0 0 0 0 0
32
+ 75.3380 -4.9110 60.6680 C 0 0 0 0 0
33
+ 75.4190 -4.1130 59.8640 N 0 0 0 0 0
34
+ 74.0990 -5.8850 62.5700 C 0 0 0 0 0
35
+ 74.0230 -6.8640 63.5540 C 0 0 0 0 0
36
+ 77.3356 -7.0013 71.3936 H 0 0 0 0 0
37
+ 76.1063 -7.7810 69.3817 H 0 0 0 0 0
38
+ 75.6265 -10.2300 73.6469 H 0 0 0 0 0
39
+ 72.9000 -9.8920 67.0704 H 0 0 0 0 0
40
+ 74.2838 -10.7125 66.4222 H 0 0 0 0 0
41
+ 77.0392 -6.8537 61.1377 H 0 0 0 0 0
42
+ 76.9005 -8.5671 62.8849 H 0 0 0 0 0
43
+ 76.6856 -11.4022 68.7061 H 0 0 0 0 0
44
+ 76.8604 -13.8604 68.4636 H 0 0 0 0 0
45
+ 72.6162 -14.2016 68.9780 H 0 0 0 0 0
46
+ 72.4429 -11.7580 69.2545 H 0 0 0 0 0
47
+ 73.3465 -9.7468 69.3631 H 0 0 0 0 0
48
+ 74.3999 -11.0002 71.6441 H 0 0 0 0 0
49
+ 79.4343 -9.0203 74.9611 H 0 0 0 0 0
50
+ 78.5659 -10.1534 73.8968 H 0 0 0 0 0
51
+ 79.5064 -8.8147 73.1938 H 0 0 0 0 0
52
+ 74.6199 -8.1288 68.0318 H 0 0 0 0 0
53
+ 75.8470 -9.3448 67.6868 H 0 0 0 0 0
54
+ 73.3990 -7.9338 65.6931 H 0 0 0 0 0
55
+ 73.3241 -5.1236 62.4812 H 0 0 0 0 0
56
+ 73.1776 -6.8790 64.2419 H 0 0 0 0 0
57
+ 2 1 4 0 0 0
58
+ 5 1 4 0 0 0
59
+ 1 21 1 0 0 0
60
+ 3 2 4 0 0 0
61
+ 4 3 4 0 0 0
62
+ 19 4 1 0 0 0
63
+ 4 20 4 0 0 0
64
+ 20 5 4 0 0 0
65
+ 25 6 1 0 0 0
66
+ 6 26 1 0 0 0
67
+ 7 8 1 0 0 0
68
+ 26 7 1 0 0 0
69
+ 7 27 2 0 0 0
70
+ 8 11 4 0 0 0
71
+ 8 31 4 0 0 0
72
+ 10 9 4 0 0 0
73
+ 9 28 1 0 0 0
74
+ 9 30 4 0 0 0
75
+ 11 10 4 0 0 0
76
+ 12 15 4 0 0 0
77
+ 18 12 4 0 0 0
78
+ 13 14 1 0 0 0
79
+ 15 13 4 0 0 0
80
+ 16 13 4 0 0 0
81
+ 17 16 4 0 0 0
82
+ 18 17 4 0 0 0
83
+ 19 18 1 0 0 0
84
+ 19 25 1 0 0 0
85
+ 21 22 2 0 0 0
86
+ 21 23 2 0 0 0
87
+ 21 24 1 0 0 0
88
+ 28 29 3 0 0 0
89
+ 30 31 4 0 0 0
90
+ 2 32 1 0 0 0
91
+ 3 33 1 0 0 0
92
+ 5 34 1 0 0 0
93
+ 6 35 1 0 0 0
94
+ 6 36 1 0 0 0
95
+ 10 37 1 0 0 0
96
+ 11 38 1 0 0 0
97
+ 12 39 1 0 0 0
98
+ 15 40 1 0 0 0
99
+ 16 41 1 0 0 0
100
+ 17 42 1 0 0 0
101
+ 19 43 1 0 0 0
102
+ 20 44 1 0 0 0
103
+ 24 45 1 0 0 0
104
+ 24 46 1 0 0 0
105
+ 24 47 1 0 0 0
106
+ 25 48 1 0 0 0
107
+ 25 49 1 0 0 0
108
+ 26 50 1 0 0 0
109
+ 30 51 1 0 0 0
110
+ 31 52 1 0 0 0
111
+ M END
112
+ $$$$
3i28/3i28_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3i28/3i28_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff