Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
9c504ed
·
verified ·
1 Parent(s): b88cc8d

Add batch 197

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1al8/1al8_ligand.mol2 +98 -0
  2. 1al8/1al8_ligand.sdf +88 -0
  3. 1al8/1al8_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1al8/1al8_protein_processed_fix.pdb +0 -0
  5. 1d4j/1d4j_ligand.mol2 +186 -0
  6. 1d4j/1d4j_ligand.sdf +176 -0
  7. 1d4j/1d4j_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1d4j/1d4j_protein_processed_fix.pdb +0 -0
  9. 1gai/1gai_ligand.mol2 +199 -0
  10. 1gai/1gai_ligand.sdf +189 -0
  11. 1gai/1gai_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1gai/1gai_protein_processed_fix.pdb +0 -0
  13. 1m0n/1m0n_ligand.mol2 +99 -0
  14. 1m0n/1m0n_ligand.sdf +97 -0
  15. 1m0n/1m0n_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1m0n/1m0n_protein_processed_fix.pdb +0 -0
  17. 1n4h/1n4h_ligand.mol2 +114 -0
  18. 1n4h/1n4h_ligand.sdf +106 -0
  19. 1n4h/1n4h_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1n4h/1n4h_protein_processed_fix.pdb +0 -0
  21. 1o0f/1o0f_ligand.mol2 +94 -0
  22. 1o0f/1o0f_ligand.sdf +92 -0
  23. 1o0f/1o0f_protein_esmfold_aligned_tr_fix.pdb +962 -0
  24. 1o0f/1o0f_protein_processed_fix.pdb +0 -0
  25. 1pb9/1pb9_ligand.mol2 +44 -0
  26. 1pb9/1pb9_ligand.sdf +34 -0
  27. 1pb9/1pb9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1pb9/1pb9_protein_processed_fix.pdb +0 -0
  29. 1vjy/1vjy_ligand.mol2 +89 -0
  30. 1vjy/1vjy_ligand.sdf +77 -0
  31. 1vjy/1vjy_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1vjy/1vjy_protein_processed_fix.pdb +0 -0
  33. 2f3r/2f3r_ligand.mol2 +185 -0
  34. 2f3r/2f3r_ligand.sdf +185 -0
  35. 2f3r/2f3r_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 2f3r/2f3r_protein_processed_fix.pdb +0 -0
  37. 2jbp/2jbp_ligand.mol2 +104 -0
  38. 2jbp/2jbp_ligand.sdf +92 -0
  39. 2jbp/2jbp_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 2jbp/2jbp_protein_processed_fix.pdb +0 -0
  41. 2jkq/2jkq_ligand.mol2 +175 -0
  42. 2jkq/2jkq_ligand.sdf +165 -0
  43. 2jkq/2jkq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 2jkq/2jkq_protein_processed_fix.pdb +0 -0
  45. 2nt7/2nt7_ligand.mol2 +146 -0
  46. 2nt7/2nt7_ligand.sdf +136 -0
  47. 2nt7/2nt7_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 2nt7/2nt7_protein_processed_fix.pdb +0 -0
  49. 2p16/2p16_ligand.mol2 +138 -0
  50. 2p16/2p16_ligand.sdf +128 -0
1al8/1al8_ligand.mol2 ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1al8_ligand
7
+ 41 41 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 24.3430 71.5920 -4.9150 N.am 1 DHP -0.2016
14
+ 2 C1 24.5940 71.4280 -7.0310 C.2 1 DHP 0.1764
15
+ 3 O3 24.9670 71.1230 -8.1090 O.3 1 DHP -0.3261
16
+ 4 C2 25.0730 71.0360 -5.8620 C.2 1 DHP 0.2638
17
+ 5 O2 26.1220 70.2170 -5.5960 O.2 1 DHP -0.3624
18
+ 6 C3 23.4580 72.4250 -5.5130 C.2 1 DHP 0.2208
19
+ 7 O1 22.8420 73.0620 -4.3450 O.2 1 DHP -0.3766
20
+ 8 C4 23.5260 72.2910 -6.8530 C.2 1 DHP 0.0648
21
+ 9 C5 22.6320 72.9080 -7.9440 C.3 1 DHP -0.0177
22
+ 10 C6 23.2680 74.1170 -8.6570 C.3 1 DHP -0.0459
23
+ 11 C7 22.3660 74.6850 -9.7710 C.3 1 DHP -0.0516
24
+ 12 C8 22.2790 73.7670 -11.0050 C.3 1 DHP -0.0529
25
+ 13 C9 22.5100 74.5270 -12.3220 C.3 1 DHP -0.0531
26
+ 14 C10 22.6420 73.5990 -13.5460 C.3 1 DHP -0.0531
27
+ 15 C11 24.0440 73.6590 -14.1820 C.3 1 DHP -0.0531
28
+ 16 C12 24.0060 73.7420 -15.7190 C.3 1 DHP -0.0533
29
+ 17 C13 24.3820 72.4130 -16.3980 C.3 1 DHP -0.0559
30
+ 18 C14 25.7620 72.4990 -17.1330 C.3 1 DHP -0.0653
31
+ 19 H1 24.4276 71.4281 -3.9321 H 1 DHP 0.2186
32
+ 20 H2 24.4335 71.5595 -8.7627 H 1 DHP 0.2494
33
+ 21 H3 21.6912 73.2357 -7.4776 H 1 DHP 0.0389
34
+ 22 H4 22.4184 72.1344 -8.6963 H 1 DHP 0.0389
35
+ 23 H5 24.2231 73.8019 -9.1024 H 1 DHP 0.0284
36
+ 24 H6 23.4526 74.9076 -7.9148 H 1 DHP 0.0284
37
+ 25 H7 22.7701 75.6582 -10.0865 H 1 DHP 0.0267
38
+ 26 H8 21.3530 74.8227 -9.3651 H 1 DHP 0.0267
39
+ 27 H9 21.2798 73.3078 -11.0333 H 1 DHP 0.0265
40
+ 28 H10 23.0419 72.9798 -10.9136 H 1 DHP 0.0265
41
+ 29 H11 23.4349 75.1150 -12.2283 H 1 DHP 0.0265
42
+ 30 H12 21.6597 75.2048 -12.4878 H 1 DHP 0.0265
43
+ 31 H13 21.8995 73.9007 -14.2994 H 1 DHP 0.0265
44
+ 32 H14 22.4426 72.5650 -13.2282 H 1 DHP 0.0265
45
+ 33 H15 24.5984 72.7537 -13.8938 H 1 DHP 0.0265
46
+ 34 H16 24.5659 74.5471 -13.7961 H 1 DHP 0.0265
47
+ 35 H17 24.7147 74.5168 -16.0467 H 1 DHP 0.0265
48
+ 36 H18 22.9885 74.0203 -16.0308 H 1 DHP 0.0265
49
+ 37 H19 23.6041 72.1569 -17.1323 H 1 DHP 0.0263
50
+ 38 H20 24.4364 71.6257 -15.6317 H 1 DHP 0.0263
51
+ 39 H21 25.9887 71.5301 -17.6018 H 1 DHP 0.0230
52
+ 40 H22 26.5495 72.7480 -16.4065 H 1 DHP 0.0230
53
+ 41 H23 25.7172 73.2792 -17.9071 H 1 DHP 0.0230
54
+ @<TRIPOS>BOND
55
+ 1 4 1 am
56
+ 2 1 6 am
57
+ 3 2 3 1
58
+ 4 2 4 1
59
+ 5 2 8 2
60
+ 6 4 5 2
61
+ 7 6 7 2
62
+ 8 6 8 1
63
+ 9 8 9 1
64
+ 10 9 10 1
65
+ 11 10 11 1
66
+ 12 11 12 1
67
+ 13 12 13 1
68
+ 14 13 14 1
69
+ 15 14 15 1
70
+ 16 15 16 1
71
+ 17 16 17 1
72
+ 18 17 18 1
73
+ 19 1 19 1
74
+ 20 3 20 1
75
+ 21 9 21 1
76
+ 22 9 22 1
77
+ 23 10 23 1
78
+ 24 10 24 1
79
+ 25 11 25 1
80
+ 26 11 26 1
81
+ 27 12 27 1
82
+ 28 12 28 1
83
+ 29 13 29 1
84
+ 30 13 30 1
85
+ 31 14 31 1
86
+ 32 14 32 1
87
+ 33 15 33 1
88
+ 34 15 34 1
89
+ 35 16 35 1
90
+ 36 16 36 1
91
+ 37 17 37 1
92
+ 38 17 38 1
93
+ 39 18 39 1
94
+ 40 18 40 1
95
+ 41 18 41 1
96
+ @<TRIPOS>SUBSTRUCTURE
97
+ 1 DHP 1
98
+
1al8/1al8_ligand.sdf ADDED
@@ -0,0 +1,88 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1al8_ligand
2
+ -I-interpret-
3
+
4
+ 41 41 0 0 0 0 0 0 0 0999 V2000
5
+ 24.3430 71.5920 -4.9150 N 0 0 0 0 0
6
+ 24.5940 71.4280 -7.0310 C 0 0 0 0 0
7
+ 24.9670 71.1230 -8.1090 O 0 0 0 0 0
8
+ 25.0730 71.0360 -5.8620 C 0 0 0 0 0
9
+ 26.1220 70.2170 -5.5960 O 0 0 0 0 0
10
+ 23.4580 72.4250 -5.5130 C 0 0 0 0 0
11
+ 22.8420 73.0620 -4.3450 O 0 0 0 0 0
12
+ 23.5260 72.2910 -6.8530 C 0 0 0 0 0
13
+ 22.6320 72.9080 -7.9440 C 0 0 0 0 0
14
+ 23.2680 74.1170 -8.6570 C 0 0 0 0 0
15
+ 22.3660 74.6850 -9.7710 C 0 0 0 0 0
16
+ 22.2790 73.7670 -11.0050 C 0 0 0 0 0
17
+ 22.5100 74.5270 -12.3220 C 0 0 0 0 0
18
+ 22.6420 73.5990 -13.5460 C 0 0 0 0 0
19
+ 24.0440 73.6590 -14.1820 C 0 0 0 0 0
20
+ 24.0060 73.7420 -15.7190 C 0 0 0 0 0
21
+ 24.3820 72.4130 -16.3980 C 0 0 0 0 0
22
+ 25.7620 72.4990 -17.1330 C 0 0 0 0 0
23
+ 24.4293 71.4249 -3.9125 H 0 0 0 0 0
24
+ 25.7116 70.5221 -8.0306 H 0 0 0 0 0
25
+ 21.7211 73.2584 -7.4588 H 0 0 0 0 0
26
+ 22.4601 72.1392 -8.6973 H 0 0 0 0 0
27
+ 24.2004 73.7861 -9.1144 H 0 0 0 0 0
28
+ 23.4231 74.9015 -7.9164 H 0 0 0 0 0
29
+ 22.7954 75.6335 -10.0935 H 0 0 0 0 0
30
+ 21.3605 74.7876 -9.3629 H 0 0 0 0 0
31
+ 21.2773 73.3384 -11.0353 H 0 0 0 0 0
32
+ 23.0555 73.0074 -10.9144 H 0 0 0 0 0
33
+ 23.4449 75.0788 -12.2245 H 0 0 0 0 0
34
+ 21.6455 75.1699 -12.4875 H 0 0 0 0 0
35
+ 21.9187 73.9235 -14.2941 H 0 0 0 0 0
36
+ 22.4667 72.5759 -13.2133 H 0 0 0 0 0
37
+ 24.5698 72.7431 -13.9124 H 0 0 0 0 0
38
+ 24.5370 74.5586 -13.8135 H 0 0 0 0 0
39
+ 24.7320 74.4930 -16.0306 H 0 0 0 0 0
40
+ 22.9868 73.9910 -16.0146 H 0 0 0 0 0
41
+ 23.6161 72.1797 -17.1376 H 0 0 0 0 0
42
+ 24.4536 71.6452 -15.6276 H 0 0 0 0 0
43
+ 25.7163 73.2724 -17.8997 H 0 0 0 0 0
44
+ 26.5414 72.7458 -16.4121 H 0 0 0 0 0
45
+ 25.9855 71.5384 -17.5970 H 0 0 0 0 0
46
+ 4 1 1 0 0 0
47
+ 1 6 1 0 0 0
48
+ 2 3 1 0 0 0
49
+ 2 4 1 0 0 0
50
+ 2 8 2 0 0 0
51
+ 4 5 2 0 0 0
52
+ 6 7 2 0 0 0
53
+ 6 8 1 0 0 0
54
+ 8 9 1 0 0 0
55
+ 9 10 1 0 0 0
56
+ 10 11 1 0 0 0
57
+ 11 12 1 0 0 0
58
+ 12 13 1 0 0 0
59
+ 13 14 1 0 0 0
60
+ 14 15 1 0 0 0
61
+ 15 16 1 0 0 0
62
+ 16 17 1 0 0 0
63
+ 17 18 1 0 0 0
64
+ 1 19 1 0 0 0
65
+ 3 20 1 0 0 0
66
+ 9 21 1 0 0 0
67
+ 9 22 1 0 0 0
68
+ 10 23 1 0 0 0
69
+ 10 24 1 0 0 0
70
+ 11 25 1 0 0 0
71
+ 11 26 1 0 0 0
72
+ 12 27 1 0 0 0
73
+ 12 28 1 0 0 0
74
+ 13 29 1 0 0 0
75
+ 13 30 1 0 0 0
76
+ 14 31 1 0 0 0
77
+ 14 32 1 0 0 0
78
+ 15 33 1 0 0 0
79
+ 15 34 1 0 0 0
80
+ 16 35 1 0 0 0
81
+ 16 36 1 0 0 0
82
+ 17 37 1 0 0 0
83
+ 17 38 1 0 0 0
84
+ 18 39 1 0 0 0
85
+ 18 40 1 0 0 0
86
+ 18 41 1 0 0 0
87
+ M END
88
+ $$$$
1al8/1al8_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1al8/1al8_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1d4j/1d4j_ligand.mol2 ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1d4j_ligand
7
+ 83 87 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C01 13.7860 23.1580 4.9980 C.3 1 MSC 0.1289
14
+ 2 O02 14.3350 22.9260 3.6740 O.3 1 MSC -0.3840
15
+ 3 C03 14.7900 22.7960 6.0680 C.3 1 MSC 0.1779
16
+ 4 O04 14.2510 23.0570 7.3900 O.3 1 MSC -0.3411
17
+ 5 C05 15.2630 23.5020 8.3230 C.3 1 MSC 0.0851
18
+ 6 C06 16.1900 22.3940 8.8110 C.ar 1 MSC -0.0173
19
+ 7 C07 15.6450 21.2450 9.5150 C.ar 1 MSC -0.0581
20
+ 8 C08 16.5100 20.1500 9.8810 C.ar 1 MSC -0.0685
21
+ 9 C09 17.9120 20.2020 9.5550 C.ar 1 MSC -0.0687
22
+ 10 C10 18.4580 21.3460 8.8680 C.ar 1 MSC -0.0685
23
+ 11 C11 17.6020 22.4390 8.4980 C.ar 1 MSC -0.0581
24
+ 12 C12 15.0120 21.3170 5.9040 C.2 1 MSC 0.2101
25
+ 13 O13 14.0880 20.5230 6.1020 O.2 1 MSC -0.3940
26
+ 14 N14 16.2780 20.8780 5.5500 N.am 1 MSC -0.2688
27
+ 15 C15 16.5960 19.4710 5.3810 C.3 1 MSC 0.1007
28
+ 16 C16 16.5490 19.0090 3.9430 C.ar 1 MSC -0.0133
29
+ 17 C17 15.6850 19.4260 2.8670 C.ar 1 MSC -0.0646
30
+ 18 C18 15.8420 18.8290 1.5600 C.ar 1 MSC -0.0754
31
+ 19 C19 16.8610 17.8330 1.3390 C.ar 1 MSC -0.0755
32
+ 20 C20 17.7340 17.4190 2.4050 C.ar 1 MSC -0.0667
33
+ 21 C21 17.5660 18.0170 3.7000 C.ar 1 MSC -0.0361
34
+ 22 C22 18.3520 17.7670 4.9470 C.3 1 MSC 0.0085
35
+ 23 C23 18.0250 19.0360 5.7700 C.3 1 MSC 0.0951
36
+ 24 O24 18.9240 20.0960 5.4380 O.3 1 MSC -0.3857
37
+ 25 C31 13.3030 24.5970 5.0800 C.3 1 MSC 0.1289
38
+ 26 O32 14.3440 25.4340 4.5040 O.3 1 MSC -0.3840
39
+ 27 C33 11.9720 24.8490 4.3690 C.3 1 MSC 0.1779
40
+ 28 O34 11.8030 23.9510 3.2470 O.3 1 MSC -0.3411
41
+ 29 C35 11.0930 24.5490 2.1420 C.3 1 MSC 0.0851
42
+ 30 C36 9.5860 24.4550 2.2690 C.ar 1 MSC -0.0173
43
+ 31 C37 8.7630 25.6170 2.0110 C.ar 1 MSC -0.0581
44
+ 32 C38 7.3430 25.5500 2.2250 C.ar 1 MSC -0.0685
45
+ 33 C39 6.7430 24.3280 2.6850 C.ar 1 MSC -0.0687
46
+ 34 C40 7.5520 23.1650 2.9330 C.ar 1 MSC -0.0685
47
+ 35 C41 8.9700 23.2200 2.7260 C.ar 1 MSC -0.0581
48
+ 36 C42 10.8600 24.6210 5.3830 C.2 1 MSC 0.2099
49
+ 37 O43 10.7510 23.5470 5.9790 O.2 1 MSC -0.3940
50
+ 38 N44 9.9250 25.6200 5.5690 N.am 1 MSC -0.2739
51
+ 39 C45 8.8250 25.4870 6.5160 C.3 1 MSC 0.0660
52
+ 40 C46 8.4100 26.6510 7.2790 C.ar 1 MSC 0.0267
53
+ 41 C47 7.1440 27.2950 7.0090 C.ar 1 MSC 0.1356
54
+ 42 C48 6.7630 28.4770 7.7560 C.ar 1 MSC -0.0346
55
+ 43 C49 7.6410 29.0110 8.7650 C.ar 1 MSC -0.0700
56
+ 44 C50 8.8990 28.3760 9.0380 C.ar 1 MSC -0.0585
57
+ 45 C51 9.2820 27.1930 8.2920 C.ar 1 MSC 0.0415
58
+ 46 CL 11.0590 26.2810 8.6730 Cl 1 MSC -0.0783
59
+ 47 F 6.3390 26.8210 6.0630 F 1 MSC -0.1890
60
+ 48 H1 12.9130 22.5020 5.1308 H 1 MSC 0.0674
61
+ 49 H2 13.6881 23.1599 3.0187 H 1 MSC 0.2102
62
+ 50 H3 15.7273 23.3547 5.9288 H 1 MSC 0.0870
63
+ 51 H4 14.7586 23.9402 9.1968 H 1 MSC 0.0726
64
+ 52 H5 15.8745 24.2712 7.8286 H 1 MSC 0.0726
65
+ 53 H6 14.5907 21.2110 9.7645 H 1 MSC 0.0557
66
+ 54 H7 16.1053 19.2891 10.4007 H 1 MSC 0.0599
67
+ 55 H8 18.5600 19.3768 9.8276 H 1 MSC 0.0559
68
+ 56 H9 19.5151 21.3815 8.6305 H 1 MSC 0.0599
69
+ 57 H10 18.0148 23.2991 7.9833 H 1 MSC 0.0557
70
+ 58 H11 16.9994 21.5553 5.4056 H 1 MSC 0.1881
71
+ 59 H12 15.8676 18.9055 5.9807 H 1 MSC 0.0732
72
+ 60 H13 14.9249 20.1800 3.0364 H 1 MSC 0.0538
73
+ 61 H14 15.1933 19.1302 0.7454 H 1 MSC 0.0541
74
+ 62 H15 16.9708 17.3899 0.3558 H 1 MSC 0.0541
75
+ 63 H16 18.5013 16.6725 2.2346 H 1 MSC 0.0537
76
+ 64 H17 19.4288 17.6902 4.7359 H 1 MSC 0.0439
77
+ 65 H18 18.0132 16.8553 5.4608 H 1 MSC 0.0439
78
+ 66 H19 18.0846 18.8167 6.8463 H 1 MSC 0.0659
79
+ 67 H20 18.7084 20.8652 5.9520 H 1 MSC 0.2103
80
+ 68 H21 13.1734 24.8596 6.1403 H 1 MSC 0.0674
81
+ 69 H22 14.4885 25.1806 3.5999 H 1 MSC 0.2102
82
+ 70 H23 11.9391 25.8872 4.0071 H 1 MSC 0.0870
83
+ 71 H24 11.3967 24.0386 1.2161 H 1 MSC 0.0726
84
+ 72 H25 11.3717 25.6115 2.0834 H 1 MSC 0.0726
85
+ 73 H26 9.2162 26.5359 1.6572 H 1 MSC 0.0557
86
+ 74 H27 6.7251 26.4211 2.0394 H 1 MSC 0.0599
87
+ 75 H28 5.6720 24.2823 2.8464 H 1 MSC 0.0559
88
+ 76 H29 7.0898 22.2466 3.2765 H 1 MSC 0.0599
89
+ 77 H30 9.5807 22.3434 2.9097 H 1 MSC 0.0557
90
+ 78 H31 10.0052 26.4625 5.0364 H 1 MSC 0.1878
91
+ 79 H32 9.1155 24.7127 7.2413 H 1 MSC 0.0677
92
+ 80 H33 7.9483 25.1454 5.9463 H 1 MSC 0.0677
93
+ 81 H34 5.8141 28.9608 7.5546 H 1 MSC 0.0587
94
+ 82 H35 7.3508 29.8956 9.3203 H 1 MSC 0.0549
95
+ 83 H36 9.5591 28.7786 9.7977 H 1 MSC 0.0571
96
+ @<TRIPOS>BOND
97
+ 1 1 2 1
98
+ 2 1 3 1
99
+ 3 1 25 1
100
+ 4 3 4 1
101
+ 5 3 12 1
102
+ 6 4 5 1
103
+ 7 5 6 1
104
+ 8 6 7 ar
105
+ 9 6 11 ar
106
+ 10 7 8 ar
107
+ 11 8 9 ar
108
+ 12 9 10 ar
109
+ 13 10 11 ar
110
+ 14 12 13 2
111
+ 15 12 14 am
112
+ 16 14 15 1
113
+ 17 15 16 1
114
+ 18 15 23 1
115
+ 19 16 17 ar
116
+ 20 16 21 ar
117
+ 21 17 18 ar
118
+ 22 18 19 ar
119
+ 23 19 20 ar
120
+ 24 20 21 ar
121
+ 25 21 22 1
122
+ 26 22 23 1
123
+ 27 23 24 1
124
+ 28 25 26 1
125
+ 29 25 27 1
126
+ 30 27 28 1
127
+ 31 27 36 1
128
+ 32 28 29 1
129
+ 33 29 30 1
130
+ 34 30 31 ar
131
+ 35 30 35 ar
132
+ 36 31 32 ar
133
+ 37 32 33 ar
134
+ 38 33 34 ar
135
+ 39 34 35 ar
136
+ 40 36 37 2
137
+ 41 36 38 am
138
+ 42 38 39 1
139
+ 43 39 40 1
140
+ 44 40 41 ar
141
+ 45 40 45 ar
142
+ 46 41 42 ar
143
+ 47 41 47 1
144
+ 48 42 43 ar
145
+ 49 43 44 ar
146
+ 50 44 45 ar
147
+ 51 45 46 1
148
+ 52 1 48 1
149
+ 53 2 49 1
150
+ 54 3 50 1
151
+ 55 5 51 1
152
+ 56 5 52 1
153
+ 57 7 53 1
154
+ 58 8 54 1
155
+ 59 9 55 1
156
+ 60 10 56 1
157
+ 61 11 57 1
158
+ 62 14 58 1
159
+ 63 15 59 1
160
+ 64 17 60 1
161
+ 65 18 61 1
162
+ 66 19 62 1
163
+ 67 20 63 1
164
+ 68 22 64 1
165
+ 69 22 65 1
166
+ 70 23 66 1
167
+ 71 24 67 1
168
+ 72 25 68 1
169
+ 73 26 69 1
170
+ 74 27 70 1
171
+ 75 29 71 1
172
+ 76 29 72 1
173
+ 77 31 73 1
174
+ 78 32 74 1
175
+ 79 33 75 1
176
+ 80 34 76 1
177
+ 81 35 77 1
178
+ 82 38 78 1
179
+ 83 39 79 1
180
+ 84 39 80 1
181
+ 85 42 81 1
182
+ 86 43 82 1
183
+ 87 44 83 1
184
+ @<TRIPOS>SUBSTRUCTURE
185
+ 1 MSC 1
186
+
1d4j/1d4j_ligand.sdf ADDED
@@ -0,0 +1,176 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1d4j_ligand
2
+ -I-interpret-
3
+
4
+ 83 87 0 0 0 0 0 0 0 0999 V2000
5
+ 13.7860 23.1580 4.9980 C 0 0 0 0 0
6
+ 14.3350 22.9260 3.6740 O 0 0 0 0 0
7
+ 14.7900 22.7960 6.0680 C 0 0 0 0 0
8
+ 14.2510 23.0570 7.3900 O 0 0 0 0 0
9
+ 15.2630 23.5020 8.3230 C 0 0 0 0 0
10
+ 16.1900 22.3940 8.8110 C 0 0 0 0 0
11
+ 15.6450 21.2450 9.5150 C 0 0 0 0 0
12
+ 16.5100 20.1500 9.8810 C 0 0 0 0 0
13
+ 17.9120 20.2020 9.5550 C 0 0 0 0 0
14
+ 18.4580 21.3460 8.8680 C 0 0 0 0 0
15
+ 17.6020 22.4390 8.4980 C 0 0 0 0 0
16
+ 15.0120 21.3170 5.9040 C 0 0 0 0 0
17
+ 14.0880 20.5230 6.1020 O 0 0 0 0 0
18
+ 16.2780 20.8780 5.5500 N 0 0 0 0 0
19
+ 16.5960 19.4710 5.3810 C 0 0 0 0 0
20
+ 16.5490 19.0090 3.9430 C 0 0 0 0 0
21
+ 15.6850 19.4260 2.8670 C 0 0 0 0 0
22
+ 15.8420 18.8290 1.5600 C 0 0 0 0 0
23
+ 16.8610 17.8330 1.3390 C 0 0 0 0 0
24
+ 17.7340 17.4190 2.4050 C 0 0 0 0 0
25
+ 17.5660 18.0170 3.7000 C 0 0 0 0 0
26
+ 18.3520 17.7670 4.9470 C 0 0 0 0 0
27
+ 18.0250 19.0360 5.7700 C 0 0 0 0 0
28
+ 18.9240 20.0960 5.4380 O 0 0 0 0 0
29
+ 13.3030 24.5970 5.0800 C 0 0 0 0 0
30
+ 14.3440 25.4340 4.5040 O 0 0 0 0 0
31
+ 11.9720 24.8490 4.3690 C 0 0 0 0 0
32
+ 11.8030 23.9510 3.2470 O 0 0 0 0 0
33
+ 11.0930 24.5490 2.1420 C 0 0 0 0 0
34
+ 9.5860 24.4550 2.2690 C 0 0 0 0 0
35
+ 8.7630 25.6170 2.0110 C 0 0 0 0 0
36
+ 7.3430 25.5500 2.2250 C 0 0 0 0 0
37
+ 6.7430 24.3280 2.6850 C 0 0 0 0 0
38
+ 7.5520 23.1650 2.9330 C 0 0 0 0 0
39
+ 8.9700 23.2200 2.7260 C 0 0 0 0 0
40
+ 10.8600 24.6210 5.3830 C 0 0 0 0 0
41
+ 10.7510 23.5470 5.9790 O 0 0 0 0 0
42
+ 9.9250 25.6200 5.5690 N 0 0 0 0 0
43
+ 8.8250 25.4870 6.5160 C 0 0 0 0 0
44
+ 8.4100 26.6510 7.2790 C 0 0 0 0 0
45
+ 7.1440 27.2950 7.0090 C 0 0 0 0 0
46
+ 6.7630 28.4770 7.7560 C 0 0 0 0 0
47
+ 7.6410 29.0110 8.7650 C 0 0 0 0 0
48
+ 8.8990 28.3760 9.0380 C 0 0 0 0 0
49
+ 9.2820 27.1930 8.2920 C 0 0 0 0 0
50
+ 11.0590 26.2810 8.6730 Cl 0 0 0 0 0
51
+ 6.3390 26.8210 6.0630 F 0 0 0 0 0
52
+ 12.9278 22.5099 5.1755 H 0 0 0 0 0
53
+ 14.6434 22.0191 3.6111 H 0 0 0 0 0
54
+ 15.7067 23.3777 5.9711 H 0 0 0 0 0
55
+ 14.7448 23.8971 9.1967 H 0 0 0 0 0
56
+ 15.8811 24.2342 7.8034 H 0 0 0 0 0
57
+ 14.5848 21.2108 9.7659 H 0 0 0 0 0
58
+ 16.1031 19.2843 10.4036 H 0 0 0 0 0
59
+ 18.5635 19.3723 9.8291 H 0 0 0 0 0
60
+ 19.5209 21.3817 8.6292 H 0 0 0 0 0
61
+ 18.0171 23.3039 7.9805 H 0 0 0 0 0
62
+ 17.0138 21.5688 5.4027 H 0 0 0 0 0
63
+ 15.8372 19.0429 6.0360 H 0 0 0 0 0
64
+ 14.9207 20.1842 3.0374 H 0 0 0 0 0
65
+ 15.1897 19.1319 0.7409 H 0 0 0 0 0
66
+ 16.9714 17.3875 0.3504 H 0 0 0 0 0
67
+ 18.5056 16.6684 2.2337 H 0 0 0 0 0
68
+ 19.4178 17.6206 4.7716 H 0 0 0 0 0
69
+ 18.0896 16.8373 5.4518 H 0 0 0 0 0
70
+ 18.1145 18.8226 6.8352 H 0 0 0 0 0
71
+ 19.8189 19.8409 5.6741 H 0 0 0 0 0
72
+ 13.1159 24.8335 6.1275 H 0 0 0 0 0
73
+ 15.1739 25.2679 4.9571 H 0 0 0 0 0
74
+ 11.9474 25.8676 3.9817 H 0 0 0 0 0
75
+ 11.3796 24.0103 1.2388 H 0 0 0 0 0
76
+ 11.3542 25.6070 2.1192 H 0 0 0 0 0
77
+ 9.2188 26.5410 1.6552 H 0 0 0 0 0
78
+ 6.7216 26.4259 2.0384 H 0 0 0 0 0
79
+ 5.6661 24.2821 2.8473 H 0 0 0 0 0
80
+ 7.0872 22.2415 3.2784 H 0 0 0 0 0
81
+ 9.5840 22.3386 2.9107 H 0 0 0 0 0
82
+ 10.0068 26.4794 5.0257 H 0 0 0 0 0
83
+ 9.1795 24.7743 7.2606 H 0 0 0 0 0
84
+ 7.9594 25.2266 5.9069 H 0 0 0 0 0
85
+ 5.8088 28.9634 7.5535 H 0 0 0 0 0
86
+ 7.3492 29.9005 9.3233 H 0 0 0 0 0
87
+ 9.5628 28.7808 9.8019 H 0 0 0 0 0
88
+ 1 2 1 0 0 0
89
+ 1 3 1 0 0 0
90
+ 1 25 1 0 0 0
91
+ 3 4 1 0 0 0
92
+ 3 12 1 0 0 0
93
+ 4 5 1 0 0 0
94
+ 5 6 1 0 0 0
95
+ 6 7 4 0 0 0
96
+ 6 11 4 0 0 0
97
+ 7 8 4 0 0 0
98
+ 8 9 4 0 0 0
99
+ 9 10 4 0 0 0
100
+ 10 11 4 0 0 0
101
+ 12 13 2 0 0 0
102
+ 12 14 1 0 0 0
103
+ 14 15 1 0 0 0
104
+ 15 16 1 0 0 0
105
+ 15 23 1 0 0 0
106
+ 16 17 4 0 0 0
107
+ 16 21 4 0 0 0
108
+ 17 18 4 0 0 0
109
+ 18 19 4 0 0 0
110
+ 19 20 4 0 0 0
111
+ 20 21 4 0 0 0
112
+ 21 22 1 0 0 0
113
+ 22 23 1 0 0 0
114
+ 23 24 1 0 0 0
115
+ 25 26 1 0 0 0
116
+ 25 27 1 0 0 0
117
+ 27 28 1 0 0 0
118
+ 27 36 1 0 0 0
119
+ 28 29 1 0 0 0
120
+ 29 30 1 0 0 0
121
+ 30 31 4 0 0 0
122
+ 30 35 4 0 0 0
123
+ 31 32 4 0 0 0
124
+ 32 33 4 0 0 0
125
+ 33 34 4 0 0 0
126
+ 34 35 4 0 0 0
127
+ 36 37 2 0 0 0
128
+ 36 38 1 0 0 0
129
+ 38 39 1 0 0 0
130
+ 39 40 1 0 0 0
131
+ 40 41 4 0 0 0
132
+ 40 45 4 0 0 0
133
+ 41 42 4 0 0 0
134
+ 41 47 1 0 0 0
135
+ 42 43 4 0 0 0
136
+ 43 44 4 0 0 0
137
+ 44 45 4 0 0 0
138
+ 45 46 1 0 0 0
139
+ 1 48 1 0 0 0
140
+ 2 49 1 0 0 0
141
+ 3 50 1 0 0 0
142
+ 5 51 1 0 0 0
143
+ 5 52 1 0 0 0
144
+ 7 53 1 0 0 0
145
+ 8 54 1 0 0 0
146
+ 9 55 1 0 0 0
147
+ 10 56 1 0 0 0
148
+ 11 57 1 0 0 0
149
+ 14 58 1 0 0 0
150
+ 15 59 1 0 0 0
151
+ 17 60 1 0 0 0
152
+ 18 61 1 0 0 0
153
+ 19 62 1 0 0 0
154
+ 20 63 1 0 0 0
155
+ 22 64 1 0 0 0
156
+ 22 65 1 0 0 0
157
+ 23 66 1 0 0 0
158
+ 24 67 1 0 0 0
159
+ 25 68 1 0 0 0
160
+ 26 69 1 0 0 0
161
+ 27 70 1 0 0 0
162
+ 29 71 1 0 0 0
163
+ 29 72 1 0 0 0
164
+ 31 73 1 0 0 0
165
+ 32 74 1 0 0 0
166
+ 33 75 1 0 0 0
167
+ 34 76 1 0 0 0
168
+ 35 77 1 0 0 0
169
+ 38 78 1 0 0 0
170
+ 39 79 1 0 0 0
171
+ 39 80 1 0 0 0
172
+ 42 81 1 0 0 0
173
+ 43 82 1 0 0 0
174
+ 44 83 1 0 0 0
175
+ M END
176
+ $$$$
1d4j/1d4j_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1d4j/1d4j_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1gai/1gai_ligand.mol2 ADDED
@@ -0,0 +1,199 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1gai_ligand
7
+ 90 93 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1A 33.1700 20.6220 8.1810 C.3 1 GAC 0.0073
14
+ 2 C2A 34.3700 20.4820 9.1210 C.3 1 GAC 0.1257
15
+ 3 C3A 33.9980 19.6160 10.3230 C.3 1 GAC 0.1124
16
+ 4 C4A 32.9010 20.2890 11.1430 C.3 1 GAC 0.0888
17
+ 5 C5A 31.6300 20.5140 10.3000 C.3 1 GAC 0.0159
18
+ 6 C6A 30.6120 21.3490 11.0820 C.3 1 GAC 0.0496
19
+ 7 C7A 31.9480 21.1840 8.9340 C.3 1 GAC 0.0001
20
+ 8 O2A 35.4530 19.8790 8.4310 O.3 1 GAC -0.3835
21
+ 9 O3A 35.1440 19.4270 11.1420 O.3 1 GAC -0.3864
22
+ 10 O4A 32.5940 19.4740 12.2730 O.3 1 GAC -0.3888
23
+ 11 O6A 31.1270 22.6420 11.4010 O.3 1 GAC -0.3946
24
+ 12 C1B 31.7060 18.2700 3.5220 C.3 1 GAC 0.1886
25
+ 13 C2B 33.1790 18.6150 3.7860 C.3 1 GAC 0.1370
26
+ 14 C3B 33.4940 18.4450 5.2860 C.3 1 GAC 0.1304
27
+ 15 C4B 32.5730 19.3810 6.0870 C.3 1 GAC 0.0334
28
+ 16 C5B 31.1270 18.9380 5.7900 C.3 1 GAC 0.1038
29
+ 17 C6B 30.0660 19.7720 6.4830 C.3 1 GAC -0.0332
30
+ 18 N4B 32.8760 19.3180 7.5360 N.4 1 GAC 0.2370
31
+ 19 O2B 34.0020 17.7370 3.0250 O.3 1 GAC -0.3840
32
+ 20 O3B 34.8640 18.7400 5.5420 O.3 1 GAC -0.3834
33
+ 21 O5B 30.8630 19.0490 4.3710 O.3 1 GAC -0.3401
34
+ 22 C1C 30.7030 13.6000 1.4850 C.3 1 GAC 0.1884
35
+ 23 C2C 30.3340 14.9210 0.8370 C.3 1 GAC 0.1341
36
+ 24 C3C 30.9970 16.0810 1.5810 C.3 1 GAC 0.1144
37
+ 25 C4C 30.7060 16.0130 3.0940 C.3 1 GAC 0.1184
38
+ 26 C5C 30.9680 14.6110 3.6400 C.3 1 GAC 0.1134
39
+ 27 C6C 30.5130 14.4420 5.0790 C.3 1 GAC 0.0730
40
+ 28 O2C 30.7780 14.9220 -0.5120 O.3 1 GAC -0.3841
41
+ 29 O3C 30.4880 17.2900 1.0410 O.3 1 GAC -0.3864
42
+ 30 O4C 31.5750 16.9070 3.8240 O.3 1 GAC -0.3401
43
+ 31 O5C 30.2990 13.6120 2.8470 O.3 1 GAC -0.3405
44
+ 32 O6C 30.9640 13.2120 5.6190 O.3 1 GAC -0.3924
45
+ 33 C1D 34.8350 10.4330 0.5560 C.3 1 GAC 0.1854
46
+ 34 C2D 34.1310 11.0140 -0.6720 C.3 1 GAC 0.1339
47
+ 35 C3D 33.4850 12.3410 -0.2900 C.3 1 GAC 0.1144
48
+ 36 C4D 32.5580 12.1440 0.9120 C.3 1 GAC 0.1184
49
+ 37 C5D 33.3030 11.4710 2.0630 C.3 1 GAC 0.1134
50
+ 38 C6D 32.3800 11.1360 3.2170 C.3 1 GAC 0.0730
51
+ 39 O1D 35.7920 11.3290 1.0000 O.3 1 GAC -0.3649
52
+ 40 O2D 35.0700 11.2220 -1.7230 O.3 1 GAC -0.3841
53
+ 41 O3D 32.7480 12.8540 -1.3930 O.3 1 GAC -0.3864
54
+ 42 O4D 32.0860 13.4280 1.3530 O.3 1 GAC -0.3401
55
+ 43 O5D 33.8920 10.2340 1.6170 O.3 1 GAC -0.3407
56
+ 44 O6D 31.3310 10.2700 2.8020 O.3 1 GAC -0.3924
57
+ 45 H1 33.4355 21.3387 7.3899 H 1 GAC 0.0877
58
+ 46 H2 34.6719 21.4799 9.4718 H 1 GAC 0.0677
59
+ 47 H3 33.6374 18.6395 9.9674 H 1 GAC 0.0647
60
+ 48 H4 33.2685 21.2650 11.4929 H 1 GAC 0.0623
61
+ 49 H5 31.1821 19.5302 10.0963 H 1 GAC 0.0351
62
+ 50 H6 30.3617 20.8241 12.0157 H 1 GAC 0.0561
63
+ 51 H7 29.7037 21.4669 10.4728 H 1 GAC 0.0561
64
+ 52 H8 31.0674 21.0640 8.2859 H 1 GAC 0.0325
65
+ 53 H9 32.1262 22.2541 9.1161 H 1 GAC 0.0325
66
+ 54 H10 36.1982 19.8061 9.0156 H 1 GAC 0.2102
67
+ 55 H11 35.8290 19.0081 10.6344 H 1 GAC 0.2100
68
+ 56 H12 31.9364 19.9067 12.8049 H 1 GAC 0.2099
69
+ 57 H13 31.9094 22.5479 11.9316 H 1 GAC 0.2094
70
+ 58 H14 31.4472 18.4582 2.4696 H 1 GAC 0.0938
71
+ 59 H15 33.3731 19.6555 3.4866 H 1 GAC 0.0672
72
+ 60 H16 33.2954 17.4043 5.5819 H 1 GAC 0.0679
73
+ 61 H17 32.7154 20.4168 5.7452 H 1 GAC 0.0903
74
+ 62 H18 31.0181 17.8904 6.1072 H 1 GAC 0.0652
75
+ 63 H19 29.0689 19.3903 6.2183 H 1 GAC 0.0257
76
+ 64 H20 30.1549 20.8199 6.1607 H 1 GAC 0.0257
77
+ 65 H21 30.2048 19.7104 7.5725 H 1 GAC 0.0257
78
+ 66 H22 32.0802 18.9122 8.0029 H 1 GAC 0.2022
79
+ 67 H23 33.6788 18.7213 7.6603 H 1 GAC 0.2022
80
+ 68 H24 34.9154 17.9449 3.1826 H 1 GAC 0.2101
81
+ 69 H25 35.0434 18.6272 6.4680 H 1 GAC 0.2102
82
+ 70 H26 30.1863 12.7778 0.9684 H 1 GAC 0.0938
83
+ 71 H27 29.2416 15.0470 0.8650 H 1 GAC 0.0671
84
+ 72 H28 32.0852 16.0382 1.4259 H 1 GAC 0.0648
85
+ 73 H29 29.6557 16.2896 3.2679 H 1 GAC 0.0651
86
+ 74 H30 32.0522 14.4308 3.5951 H 1 GAC 0.0647
87
+ 75 H31 29.4138 14.4669 5.1128 H 1 GAC 0.0584
88
+ 76 H32 30.9173 15.2682 5.6823 H 1 GAC 0.0584
89
+ 77 H33 31.7222 14.8189 -0.5335 H 1 GAC 0.2101
90
+ 78 H34 29.5491 17.3273 1.1806 H 1 GAC 0.2100
91
+ 79 H35 31.9134 13.1865 5.5962 H 1 GAC 0.2095
92
+ 80 H36 35.3082 9.4758 0.2918 H 1 GAC 0.0935
93
+ 81 H37 33.3548 10.3133 -1.0133 H 1 GAC 0.0671
94
+ 82 H38 34.2733 13.0592 -0.0204 H 1 GAC 0.0648
95
+ 83 H39 31.7043 11.5174 0.6145 H 1 GAC 0.0651
96
+ 84 H40 34.0931 12.1502 2.4159 H 1 GAC 0.0647
97
+ 85 H41 31.9432 12.0664 3.6089 H 1 GAC 0.0584
98
+ 86 H42 32.9611 10.6415 4.0093 H 1 GAC 0.0584
99
+ 87 H43 36.2275 10.9721 1.7651 H 1 GAC 0.2126
100
+ 88 H44 35.7415 11.8273 -1.4310 H 1 GAC 0.2101
101
+ 89 H45 32.3628 13.6890 -1.1542 H 1 GAC 0.2100
102
+ 90 H46 30.8231 10.6938 2.1202 H 1 GAC 0.2095
103
+ @<TRIPOS>BOND
104
+ 1 1 2 1
105
+ 2 1 7 1
106
+ 3 18 1 1
107
+ 4 2 3 1
108
+ 5 2 8 1
109
+ 6 3 4 1
110
+ 7 3 9 1
111
+ 8 5 4 1
112
+ 9 4 10 1
113
+ 10 5 6 1
114
+ 11 7 5 1
115
+ 12 6 11 1
116
+ 13 12 13 1
117
+ 14 12 21 1
118
+ 15 30 12 1
119
+ 16 13 14 1
120
+ 17 13 19 1
121
+ 18 14 15 1
122
+ 19 14 20 1
123
+ 20 16 15 1
124
+ 21 15 18 1
125
+ 22 16 17 1
126
+ 23 21 16 1
127
+ 24 22 23 1
128
+ 25 22 31 1
129
+ 26 42 22 1
130
+ 27 23 24 1
131
+ 28 23 28 1
132
+ 29 24 25 1
133
+ 30 24 29 1
134
+ 31 26 25 1
135
+ 32 25 30 1
136
+ 33 26 27 1
137
+ 34 31 26 1
138
+ 35 27 32 1
139
+ 36 34 33 1
140
+ 37 33 39 1
141
+ 38 33 43 1
142
+ 39 35 34 1
143
+ 40 34 40 1
144
+ 41 36 35 1
145
+ 42 35 41 1
146
+ 43 36 37 1
147
+ 44 36 42 1
148
+ 45 37 38 1
149
+ 46 37 43 1
150
+ 47 38 44 1
151
+ 48 1 45 1
152
+ 49 2 46 1
153
+ 50 3 47 1
154
+ 51 4 48 1
155
+ 52 5 49 1
156
+ 53 6 50 1
157
+ 54 6 51 1
158
+ 55 7 52 1
159
+ 56 7 53 1
160
+ 57 8 54 1
161
+ 58 9 55 1
162
+ 59 10 56 1
163
+ 60 11 57 1
164
+ 61 12 58 1
165
+ 62 13 59 1
166
+ 63 14 60 1
167
+ 64 15 61 1
168
+ 65 16 62 1
169
+ 66 17 63 1
170
+ 67 17 64 1
171
+ 68 17 65 1
172
+ 69 18 66 1
173
+ 70 18 67 1
174
+ 71 19 68 1
175
+ 72 20 69 1
176
+ 73 22 70 1
177
+ 74 23 71 1
178
+ 75 24 72 1
179
+ 76 25 73 1
180
+ 77 26 74 1
181
+ 78 27 75 1
182
+ 79 27 76 1
183
+ 80 28 77 1
184
+ 81 29 78 1
185
+ 82 32 79 1
186
+ 83 33 80 1
187
+ 84 34 81 1
188
+ 85 35 82 1
189
+ 86 36 83 1
190
+ 87 37 84 1
191
+ 88 38 85 1
192
+ 89 38 86 1
193
+ 90 39 87 1
194
+ 91 40 88 1
195
+ 92 41 89 1
196
+ 93 44 90 1
197
+ @<TRIPOS>SUBSTRUCTURE
198
+ 1 GAC 1
199
+
1gai/1gai_ligand.sdf ADDED
@@ -0,0 +1,189 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1gai_ligand
2
+ -I-interpret-
3
+
4
+ 90 93 0 0 0 0 0 0 0 0999 V2000
5
+ 33.1700 20.6220 8.1810 C 0 0 0 0 0
6
+ 34.3700 20.4820 9.1210 C 0 0 0 0 0
7
+ 33.9980 19.6160 10.3230 C 0 0 0 0 0
8
+ 32.9010 20.2890 11.1430 C 0 0 0 0 0
9
+ 31.6300 20.5140 10.3000 C 0 0 0 0 0
10
+ 30.6120 21.3490 11.0820 C 0 0 0 0 0
11
+ 31.9480 21.1840 8.9340 C 0 0 0 0 0
12
+ 35.4530 19.8790 8.4310 O 0 0 0 0 0
13
+ 35.1440 19.4270 11.1420 O 0 0 0 0 0
14
+ 32.5940 19.4740 12.2730 O 0 0 0 0 0
15
+ 31.1270 22.6420 11.4010 O 0 0 0 0 0
16
+ 31.7060 18.2700 3.5220 C 0 0 0 0 0
17
+ 33.1790 18.6150 3.7860 C 0 0 0 0 0
18
+ 33.4940 18.4450 5.2860 C 0 0 0 0 0
19
+ 32.5730 19.3810 6.0870 C 0 0 0 0 0
20
+ 31.1270 18.9380 5.7900 C 0 0 0 0 0
21
+ 30.0660 19.7720 6.4830 C 0 0 0 0 0
22
+ 32.8760 19.3180 7.5360 N 0 3 0 0 0
23
+ 34.0020 17.7370 3.0250 O 0 0 0 0 0
24
+ 34.8640 18.7400 5.5420 O 0 0 0 0 0
25
+ 30.8630 19.0490 4.3710 O 0 0 0 0 0
26
+ 30.7030 13.6000 1.4850 C 0 0 0 0 0
27
+ 30.3340 14.9210 0.8370 C 0 0 0 0 0
28
+ 30.9970 16.0810 1.5810 C 0 0 0 0 0
29
+ 30.7060 16.0130 3.0940 C 0 0 0 0 0
30
+ 30.9680 14.6110 3.6400 C 0 0 0 0 0
31
+ 30.5130 14.4420 5.0790 C 0 0 0 0 0
32
+ 30.7780 14.9220 -0.5120 O 0 0 0 0 0
33
+ 30.4880 17.2900 1.0410 O 0 0 0 0 0
34
+ 31.5750 16.9070 3.8240 O 0 0 0 0 0
35
+ 30.2990 13.6120 2.8470 O 0 0 0 0 0
36
+ 30.9640 13.2120 5.6190 O 0 0 0 0 0
37
+ 34.8350 10.4330 0.5560 C 0 0 0 0 0
38
+ 34.1310 11.0140 -0.6720 C 0 0 0 0 0
39
+ 33.4850 12.3410 -0.2900 C 0 0 0 0 0
40
+ 32.5580 12.1440 0.9120 C 0 0 0 0 0
41
+ 33.3030 11.4710 2.0630 C 0 0 0 0 0
42
+ 32.3800 11.1360 3.2170 C 0 0 0 0 0
43
+ 35.7920 11.3290 1.0000 O 0 0 0 0 0
44
+ 35.0700 11.2220 -1.7230 O 0 0 0 0 0
45
+ 32.7480 12.8540 -1.3930 O 0 0 0 0 0
46
+ 32.0860 13.4280 1.3530 O 0 0 0 0 0
47
+ 33.8920 10.2340 1.6170 O 0 0 0 0 0
48
+ 31.3310 10.2700 2.8020 O 0 0 0 0 0
49
+ 33.4138 21.3355 7.3938 H 0 0 0 0 0
50
+ 34.6609 21.4741 9.4664 H 0 0 0 0 0
51
+ 33.6339 18.6535 9.9636 H 0 0 0 0 0
52
+ 33.2619 21.2636 11.4716 H 0 0 0 0 0
53
+ 31.2004 19.5346 10.0893 H 0 0 0 0 0
54
+ 30.3834 20.8301 12.0129 H 0 0 0 0 0
55
+ 29.7229 21.4752 10.4642 H 0 0 0 0 0
56
+ 31.0833 21.0061 8.2946 H 0 0 0 0 0
57
+ 32.1716 22.2292 9.1479 H 0 0 0 0 0
58
+ 35.6901 20.4203 7.6745 H 0 0 0 0 0
59
+ 35.8363 19.0037 10.6290 H 0 0 0 0 0
60
+ 33.3891 19.3378 12.7934 H 0 0 0 0 0
61
+ 30.4653 23.1372 11.8895 H 0 0 0 0 0
62
+ 31.4174 18.4816 2.4924 H 0 0 0 0 0
63
+ 33.3711 19.6482 3.4968 H 0 0 0 0 0
64
+ 33.3172 17.4131 5.5894 H 0 0 0 0 0
65
+ 32.7224 20.4202 5.7941 H 0 0 0 0 0
66
+ 31.0638 17.9148 6.1603 H 0 0 0 0 0
67
+ 30.2047 19.7102 7.5624 H 0 0 0 0 0
68
+ 30.1552 20.8101 6.1628 H 0 0 0 0 0
69
+ 29.0785 19.3929 6.2200 H 0 0 0 0 0
70
+ 32.0422 18.9482 7.9925 H 0 0 0 0 0
71
+ 33.7164 18.7482 7.6337 H 0 0 0 0 0
72
+ 34.9251 17.9466 3.1848 H 0 0 0 0 0
73
+ 35.0443 18.6298 6.4785 H 0 0 0 0 0
74
+ 30.1949 12.7651 1.0024 H 0 0 0 0 0
75
+ 29.2516 15.0431 0.8766 H 0 0 0 0 0
76
+ 32.0784 16.0263 1.4555 H 0 0 0 0 0
77
+ 29.6598 16.2905 3.2226 H 0 0 0 0 0
78
+ 32.0492 14.4803 3.5944 H 0 0 0 0 0
79
+ 29.4233 14.4531 5.1025 H 0 0 0 0 0
80
+ 30.9292 15.2557 5.6729 H 0 0 0 0 0
81
+ 30.5453 15.7574 -0.9237 H 0 0 0 0 0
82
+ 30.8902 18.0354 1.4930 H 0 0 0 0 0
83
+ 30.6624 13.1327 6.5269 H 0 0 0 0 0
84
+ 35.2914 9.4826 0.2795 H 0 0 0 0 0
85
+ 33.3686 10.3160 -1.0178 H 0 0 0 0 0
86
+ 34.2655 13.0529 -0.0215 H 0 0 0 0 0
87
+ 31.7237 11.5100 0.6119 H 0 0 0 0 0
88
+ 34.0635 12.1772 2.3962 H 0 0 0 0 0
89
+ 31.9404 12.0608 3.5906 H 0 0 0 0 0
90
+ 32.9596 10.6339 3.9916 H 0 0 0 0 0
91
+ 36.2351 10.9665 1.7706 H 0 0 0 0 0
92
+ 34.6176 11.5863 -2.4873 H 0 0 0 0 0
93
+ 32.3441 13.6891 -1.1459 H 0 0 0 0 0
94
+ 30.7633 10.0750 3.5512 H 0 0 0 0 0
95
+ 1 2 1 0 0 0
96
+ 1 7 1 0 0 0
97
+ 18 1 1 0 0 0
98
+ 2 3 1 0 0 0
99
+ 2 8 1 0 0 0
100
+ 3 4 1 0 0 0
101
+ 3 9 1 0 0 0
102
+ 5 4 1 0 0 0
103
+ 4 10 1 0 0 0
104
+ 5 6 1 0 0 0
105
+ 7 5 1 0 0 0
106
+ 6 11 1 0 0 0
107
+ 12 13 1 0 0 0
108
+ 12 21 1 0 0 0
109
+ 30 12 1 0 0 0
110
+ 13 14 1 0 0 0
111
+ 13 19 1 0 0 0
112
+ 14 15 1 0 0 0
113
+ 14 20 1 0 0 0
114
+ 16 15 1 0 0 0
115
+ 15 18 1 0 0 0
116
+ 16 17 1 0 0 0
117
+ 21 16 1 0 0 0
118
+ 22 23 1 0 0 0
119
+ 22 31 1 0 0 0
120
+ 42 22 1 0 0 0
121
+ 23 24 1 0 0 0
122
+ 23 28 1 0 0 0
123
+ 24 25 1 0 0 0
124
+ 24 29 1 0 0 0
125
+ 26 25 1 0 0 0
126
+ 25 30 1 0 0 0
127
+ 26 27 1 0 0 0
128
+ 31 26 1 0 0 0
129
+ 27 32 1 0 0 0
130
+ 34 33 1 0 0 0
131
+ 33 39 1 0 0 0
132
+ 33 43 1 0 0 0
133
+ 35 34 1 0 0 0
134
+ 34 40 1 0 0 0
135
+ 36 35 1 0 0 0
136
+ 35 41 1 0 0 0
137
+ 36 37 1 0 0 0
138
+ 36 42 1 0 0 0
139
+ 37 38 1 0 0 0
140
+ 37 43 1 0 0 0
141
+ 38 44 1 0 0 0
142
+ 1 45 1 0 0 0
143
+ 2 46 1 0 0 0
144
+ 3 47 1 0 0 0
145
+ 4 48 1 0 0 0
146
+ 5 49 1 0 0 0
147
+ 6 50 1 0 0 0
148
+ 6 51 1 0 0 0
149
+ 7 52 1 0 0 0
150
+ 7 53 1 0 0 0
151
+ 8 54 1 0 0 0
152
+ 9 55 1 0 0 0
153
+ 10 56 1 0 0 0
154
+ 11 57 1 0 0 0
155
+ 12 58 1 0 0 0
156
+ 13 59 1 0 0 0
157
+ 14 60 1 0 0 0
158
+ 15 61 1 0 0 0
159
+ 16 62 1 0 0 0
160
+ 17 63 1 0 0 0
161
+ 17 64 1 0 0 0
162
+ 17 65 1 0 0 0
163
+ 18 66 1 0 0 0
164
+ 18 67 1 0 0 0
165
+ 19 68 1 0 0 0
166
+ 20 69 1 0 0 0
167
+ 22 70 1 0 0 0
168
+ 23 71 1 0 0 0
169
+ 24 72 1 0 0 0
170
+ 25 73 1 0 0 0
171
+ 26 74 1 0 0 0
172
+ 27 75 1 0 0 0
173
+ 27 76 1 0 0 0
174
+ 28 77 1 0 0 0
175
+ 29 78 1 0 0 0
176
+ 32 79 1 0 0 0
177
+ 33 80 1 0 0 0
178
+ 34 81 1 0 0 0
179
+ 35 82 1 0 0 0
180
+ 36 83 1 0 0 0
181
+ 37 84 1 0 0 0
182
+ 38 85 1 0 0 0
183
+ 38 86 1 0 0 0
184
+ 39 87 1 0 0 0
185
+ 40 88 1 0 0 0
186
+ 41 89 1 0 0 0
187
+ 44 90 1 0 0 0
188
+ M END
189
+ $$$$
1gai/1gai_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1gai/1gai_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1m0n/1m0n_ligand.mol2 ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1m0n_ligand
7
+ 41 42 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C3 16.1080 52.4800 15.5960 C.ar 1 HCP 0.1344
14
+ 2 C2 16.4090 53.0110 14.3860 C.ar 1 HCP 0.0567
15
+ 3 N1 17.6200 52.7000 13.6980 N.ar 1 HCP -0.3082
16
+ 4 C6 18.4520 51.8650 14.2100 C.ar 1 HCP 0.0031
17
+ 5 C4 17.0520 51.5670 16.2130 C.ar 1 HCP 0.0603
18
+ 6 C4A 16.8020 51.0670 17.5960 C.2 1 HCP 0.0189
19
+ 7 N2 15.7470 51.3570 18.2990 N.2 1 HCP -0.3172
20
+ 8 C 15.7860 51.1360 19.7400 C.3 1 HCP 0.0981
21
+ 9 CA1 16.6950 49.9350 20.1900 C.3 1 HCP -0.0216
22
+ 10 CB1 16.6850 50.1460 21.7080 C.3 1 HCP -0.0503
23
+ 11 CB2 16.5900 51.7520 21.8870 C.3 1 HCP -0.0503
24
+ 12 CA2 16.5530 52.3040 20.4530 C.3 1 HCP -0.0216
25
+ 13 P2 14.0120 51.1120 20.1730 P.3 1 HCP 0.0758
26
+ 14 O6 13.5670 51.0160 21.6810 O.co2 1 HCP -0.5612
27
+ 15 O7 13.3670 52.4130 19.5680 O.co2 1 HCP -0.5612
28
+ 16 O8 13.3410 49.8750 19.4790 O.co2 1 HCP -0.5612
29
+ 17 O1 14.8830 52.8570 16.2400 O.3 1 HCP -0.3217
30
+ 18 C2A 15.4410 54.0000 13.7780 C.3 1 HCP -0.0186
31
+ 19 C5 18.1740 51.2710 15.5340 C.ar 1 HCP 0.0196
32
+ 20 C5A 19.2010 50.3520 16.0600 C.3 1 HCP 0.1176
33
+ 21 O2 19.0770 49.0580 15.6090 O.3 1 HCP -0.2621
34
+ 22 P1 19.8850 48.2040 16.5640 P.3 1 HCP 0.2042
35
+ 23 O5 20.1780 48.8760 17.9120 O.co2 1 HCP -0.5536
36
+ 24 O3 19.4080 46.7580 16.6610 O.co2 1 HCP -0.5536
37
+ 25 O4 21.2540 48.2020 15.9010 O.co2 1 HCP -0.5536
38
+ 26 H1 19.3545 51.5974 13.6724 H 1 HCP 0.0658
39
+ 27 H2 17.5512 50.4173 18.0460 H 1 HCP 0.1084
40
+ 28 H3 17.7102 50.0134 19.7739 H 1 HCP 0.0293
41
+ 29 H4 16.2579 48.9652 19.9100 H 1 HCP 0.0293
42
+ 30 H5 17.6086 49.7572 22.1617 H 1 HCP 0.0266
43
+ 31 H6 15.8154 49.6508 22.1647 H 1 HCP 0.0266
44
+ 32 H7 17.4686 52.1346 22.4271 H 1 HCP 0.0266
45
+ 33 H8 15.6754 52.0279 22.4323 H 1 HCP 0.0266
46
+ 34 H9 16.0003 53.2532 20.3938 H 1 HCP 0.0293
47
+ 35 H10 17.5636 52.4418 20.0411 H 1 HCP 0.0293
48
+ 36 H11 15.0789 53.2807 17.0674 H 1 HCP 0.2533
49
+ 37 H12 15.8245 54.3366 12.8035 H 1 HCP 0.0386
50
+ 38 H13 15.3320 54.8656 14.4479 H 1 HCP 0.0386
51
+ 39 H14 14.4621 53.5175 13.6400 H 1 HCP 0.0386
52
+ 40 H15 19.1289 50.3442 17.1576 H 1 HCP 0.0800
53
+ 41 H16 20.1896 50.7297 15.7601 H 1 HCP 0.0800
54
+ @<TRIPOS>BOND
55
+ 1 1 17 1
56
+ 2 1 5 ar
57
+ 3 1 2 ar
58
+ 4 2 18 1
59
+ 5 2 3 ar
60
+ 6 3 4 ar
61
+ 7 4 19 ar
62
+ 8 19 20 1
63
+ 9 19 5 ar
64
+ 10 5 6 1
65
+ 11 6 7 2
66
+ 12 7 8 1
67
+ 13 8 13 1
68
+ 14 8 12 1
69
+ 15 8 9 1
70
+ 16 9 10 1
71
+ 17 10 11 1
72
+ 18 11 12 1
73
+ 19 13 16 ar
74
+ 20 13 15 ar
75
+ 21 13 14 ar
76
+ 22 20 21 1
77
+ 23 21 22 1
78
+ 24 22 25 ar
79
+ 25 22 24 ar
80
+ 26 22 23 ar
81
+ 27 4 26 1
82
+ 28 6 27 1
83
+ 29 9 28 1
84
+ 30 9 29 1
85
+ 31 10 30 1
86
+ 32 10 31 1
87
+ 33 11 32 1
88
+ 34 11 33 1
89
+ 35 12 34 1
90
+ 36 12 35 1
91
+ 37 17 36 1
92
+ 38 18 37 1
93
+ 39 18 38 1
94
+ 40 18 39 1
95
+ 41 20 40 1
96
+ 42 20 41 1
97
+ @<TRIPOS>SUBSTRUCTURE
98
+ 1 HCP 1
99
+
1m0n/1m0n_ligand.sdf ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1m0n_ligand
2
+ -I-interpret-
3
+
4
+ 45 46 0 0 0 0 0 0 0 0999 V2000
5
+ 16.1080 52.4800 15.5960 C 0 0 0 0 0
6
+ 16.4090 53.0110 14.3860 C 0 0 0 0 0
7
+ 17.6200 52.7000 13.6980 N 0 0 0 0 0
8
+ 18.4520 51.8650 14.2100 C 0 0 0 0 0
9
+ 17.0520 51.5670 16.2130 C 0 0 0 0 0
10
+ 16.8020 51.0670 17.5960 C 0 0 0 0 0
11
+ 15.7470 51.3570 18.2990 N 0 0 0 0 0
12
+ 15.7860 51.1360 19.7400 C 0 0 0 0 0
13
+ 16.6950 49.9350 20.1900 C 0 0 0 0 0
14
+ 16.6850 50.1460 21.7080 C 0 0 0 0 0
15
+ 16.5900 51.7520 21.8870 C 0 0 0 0 0
16
+ 16.5530 52.3040 20.4530 C 0 0 0 0 0
17
+ 14.0120 51.1120 20.1730 P 0 0 0 0 0
18
+ 13.5670 51.0160 21.6810 O 0 0 0 0 0
19
+ 13.3670 52.4130 19.5680 O 0 0 0 0 0
20
+ 13.3410 49.8750 19.4790 O 0 0 0 0 0
21
+ 14.8830 52.8570 16.2400 O 0 0 0 0 0
22
+ 15.4410 54.0000 13.7780 C 0 0 0 0 0
23
+ 18.1740 51.2710 15.5340 C 0 0 0 0 0
24
+ 19.2010 50.3520 16.0600 C 0 0 0 0 0
25
+ 19.0770 49.0580 15.6090 O 0 0 0 0 0
26
+ 19.8850 48.2040 16.5640 P 0 0 0 0 0
27
+ 20.1780 48.8760 17.9120 O 0 0 0 0 0
28
+ 19.4080 46.7580 16.6610 O 0 0 0 0 0
29
+ 21.2540 48.2020 15.9010 O 0 0 0 0 0
30
+ 19.3595 51.5960 13.6695 H 0 0 0 0 0
31
+ 17.5519 50.4167 18.0464 H 0 0 0 0 0
32
+ 17.6891 49.9310 19.7429 H 0 0 0 0 0
33
+ 16.3383 48.9561 19.8695 H 0 0 0 0 0
34
+ 17.5724 49.7313 22.1861 H 0 0 0 0 0
35
+ 15.8544 49.6293 22.1890 H 0 0 0 0 0
36
+ 17.4329 52.1482 22.4532 H 0 0 0 0 0
37
+ 15.7094 52.0457 22.4582 H 0 0 0 0 0
38
+ 16.0813 53.2818 20.3558 H 0 0 0 0 0
39
+ 17.5314 52.5292 20.0287 H 0 0 0 0 0
40
+ 13.9447 51.7493 22.1722 H 0 0 0 0 0
41
+ 13.7626 53.1855 19.9783 H 0 0 0 0 0
42
+ 14.3994 53.4640 15.6749 H 0 0 0 0 0
43
+ 14.4715 53.5207 13.6418 H 0 0 0 0 0
44
+ 15.3338 54.8571 14.4428 H 0 0 0 0 0
45
+ 15.8221 54.3328 12.8125 H 0 0 0 0 0
46
+ 19.0899 50.3289 17.1441 H 0 0 0 0 0
47
+ 20.1693 50.7211 15.7219 H 0 0 0 0 0
48
+ 19.3676 48.9310 18.4237 H 0 0 0 0 0
49
+ 18.5434 46.7347 17.0775 H 0 0 0 0 0
50
+ 1 17 1 0 0 0
51
+ 1 5 4 0 0 0
52
+ 1 2 4 0 0 0
53
+ 2 18 1 0 0 0
54
+ 2 3 4 0 0 0
55
+ 3 4 4 0 0 0
56
+ 4 19 4 0 0 0
57
+ 19 20 1 0 0 0
58
+ 19 5 4 0 0 0
59
+ 5 6 1 0 0 0
60
+ 6 7 2 0 0 0
61
+ 7 8 1 0 0 0
62
+ 8 13 1 0 0 0
63
+ 8 12 1 0 0 0
64
+ 8 9 1 0 0 0
65
+ 9 10 1 0 0 0
66
+ 10 11 1 0 0 0
67
+ 11 12 1 0 0 0
68
+ 13 16 2 0 0 0
69
+ 13 15 1 0 0 0
70
+ 13 14 1 0 0 0
71
+ 20 21 1 0 0 0
72
+ 21 22 1 0 0 0
73
+ 22 25 2 0 0 0
74
+ 22 24 1 0 0 0
75
+ 22 23 1 0 0 0
76
+ 4 26 1 0 0 0
77
+ 6 27 1 0 0 0
78
+ 9 28 1 0 0 0
79
+ 9 29 1 0 0 0
80
+ 10 30 1 0 0 0
81
+ 10 31 1 0 0 0
82
+ 11 32 1 0 0 0
83
+ 11 33 1 0 0 0
84
+ 12 34 1 0 0 0
85
+ 12 35 1 0 0 0
86
+ 14 36 1 0 0 0
87
+ 15 37 1 0 0 0
88
+ 17 38 1 0 0 0
89
+ 18 39 1 0 0 0
90
+ 18 40 1 0 0 0
91
+ 18 41 1 0 0 0
92
+ 20 42 1 0 0 0
93
+ 20 43 1 0 0 0
94
+ 23 44 1 0 0 0
95
+ 24 45 1 0 0 0
96
+ M END
97
+ $$$$
1m0n/1m0n_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1m0n/1m0n_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1n4h/1n4h_ligand.mol2 ADDED
@@ -0,0 +1,114 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1n4h_ligand
7
+ 49 49 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 22.6760 32.3860 7.5850 C.3 1 REA -0.0859
14
+ 2 C2 21.9060 33.5740 6.8750 C.3 1 REA -0.0979
15
+ 3 C3 21.6370 33.4550 5.3740 C.3 1 REA -0.0377
16
+ 4 C4 22.7900 32.9260 4.5060 C.3 1 REA 0.0374
17
+ 5 C5 23.8910 32.0960 5.2550 C.2 1 REA 0.0256
18
+ 6 C6 23.8620 31.8350 6.6380 C.2 1 REA -0.0437
19
+ 7 C7 24.9190 31.0450 7.3340 C.2 1 REA -0.0588
20
+ 8 C8 25.0460 29.7100 7.5730 C.2 1 REA -0.0502
21
+ 9 C9 26.0800 29.0940 8.3970 C.2 1 REA -0.0405
22
+ 10 C10 26.0660 27.7250 8.5310 C.2 1 REA -0.0599
23
+ 11 C11 27.0510 27.0180 9.3290 C.2 1 REA -0.0707
24
+ 12 C12 27.0700 25.6940 9.4400 C.2 1 REA -0.0643
25
+ 13 C13 28.0570 24.9770 10.2420 C.2 1 REA -0.0561
26
+ 14 C14 27.9510 23.6260 10.2240 C.2 1 REA -0.0506
27
+ 15 C15 28.7050 22.5640 10.8700 C.2 1 REA 0.0296
28
+ 16 C16 21.6500 31.2540 7.8880 C.3 1 REA -0.1147
29
+ 17 C17 23.2350 32.9900 8.9100 C.3 1 REA -0.1147
30
+ 18 C18 24.9480 31.6510 4.2340 C.3 1 REA 0.0277
31
+ 19 C19 27.1570 29.9910 9.0840 C.3 1 REA -0.0264
32
+ 20 C20 29.1590 25.7760 11.0430 C.3 1 REA -0.0316
33
+ 21 O1 28.3770 21.4240 10.6260 O.co2 1 REA -0.5736
34
+ 22 O2 29.6410 22.7790 11.6280 O.co2 1 REA -0.5736
35
+ 23 H1 22.4982 34.4878 7.0304 H 1 REA 0.0079
36
+ 24 H2 20.9320 33.6787 7.3753 H 1 REA 0.0079
37
+ 25 H3 21.3721 34.4559 5.0024 H 1 REA 0.0309
38
+ 26 H4 20.7815 32.7764 5.2414 H 1 REA 0.0309
39
+ 27 H5 23.2818 33.7907 4.0366 H 1 REA 0.0731
40
+ 28 H6 22.3563 32.2828 3.7261 H 1 REA 0.0731
41
+ 29 H7 25.7399 31.6461 7.7223 H 1 REA 0.0700
42
+ 30 H8 24.3153 29.0480 7.1107 H 1 REA 0.0582
43
+ 31 H9 25.2912 27.1534 8.0221 H 1 REA 0.0490
44
+ 32 H10 27.8060 27.5969 9.8589 H 1 REA 0.0644
45
+ 33 H11 26.3146 25.1172 8.9083 H 1 REA 0.0493
46
+ 34 H12 27.1364 23.2624 9.5994 H 1 REA 0.0350
47
+ 35 H13 22.1637 30.4163 8.3824 H 1 REA 0.0039
48
+ 36 H14 21.2010 30.9045 6.9466 H 1 REA 0.0039
49
+ 37 H15 20.8608 31.6417 8.5490 H 1 REA 0.0039
50
+ 38 H16 23.9565 33.7862 8.6743 H 1 REA 0.0039
51
+ 39 H17 23.7362 32.2010 9.4899 H 1 REA 0.0039
52
+ 40 H18 22.4066 33.4088 9.5002 H 1 REA 0.0039
53
+ 41 H19 25.7280 31.0671 4.7446 H 1 REA 0.0697
54
+ 42 H20 25.4011 32.5371 3.7654 H 1 REA 0.0697
55
+ 43 H21 24.4723 31.0300 3.4607 H 1 REA 0.0697
56
+ 44 H22 26.9681 31.0459 8.8359 H 1 REA 0.0424
57
+ 45 H23 28.1565 29.7034 8.7258 H 1 REA 0.0424
58
+ 46 H24 27.1054 29.8560 10.1744 H 1 REA 0.0424
59
+ 47 H25 29.0169 26.8553 10.8849 H 1 REA 0.0404
60
+ 48 H26 30.1571 25.4816 10.6866 H 1 REA 0.0404
61
+ 49 H27 29.0705 25.5478 12.1154 H 1 REA 0.0404
62
+ @<TRIPOS>BOND
63
+ 1 1 2 1
64
+ 2 1 6 1
65
+ 3 1 16 1
66
+ 4 1 17 1
67
+ 5 2 3 1
68
+ 6 3 4 1
69
+ 7 4 5 1
70
+ 8 5 6 2
71
+ 9 5 18 1
72
+ 10 6 7 1
73
+ 11 7 8 2
74
+ 12 8 9 1
75
+ 13 9 10 2
76
+ 14 9 19 1
77
+ 15 10 11 1
78
+ 16 11 12 2
79
+ 17 12 13 1
80
+ 18 13 14 2
81
+ 19 13 20 1
82
+ 20 14 15 1
83
+ 21 15 21 ar
84
+ 22 15 22 ar
85
+ 23 2 23 1
86
+ 24 2 24 1
87
+ 25 3 25 1
88
+ 26 3 26 1
89
+ 27 4 27 1
90
+ 28 4 28 1
91
+ 29 7 29 1
92
+ 30 8 30 1
93
+ 31 10 31 1
94
+ 32 11 32 1
95
+ 33 12 33 1
96
+ 34 14 34 1
97
+ 35 16 35 1
98
+ 36 16 36 1
99
+ 37 16 37 1
100
+ 38 17 38 1
101
+ 39 17 39 1
102
+ 40 17 40 1
103
+ 41 18 41 1
104
+ 42 18 42 1
105
+ 43 18 43 1
106
+ 44 19 44 1
107
+ 45 19 45 1
108
+ 46 19 46 1
109
+ 47 20 47 1
110
+ 48 20 48 1
111
+ 49 20 49 1
112
+ @<TRIPOS>SUBSTRUCTURE
113
+ 1 REA 1
114
+
1n4h/1n4h_ligand.sdf ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1n4h_ligand
2
+ -I-interpret-
3
+
4
+ 50 50 0 0 0 0 0 0 0 0999 V2000
5
+ 22.6760 32.3860 7.5850 C 0 0 0 0 0
6
+ 21.9060 33.5740 6.8750 C 0 0 0 0 0
7
+ 21.6370 33.4550 5.3740 C 0 0 0 0 0
8
+ 22.7900 32.9260 4.5060 C 0 0 0 0 0
9
+ 23.8910 32.0960 5.2550 C 0 0 0 0 0
10
+ 23.8620 31.8350 6.6380 C 0 0 0 0 0
11
+ 24.9190 31.0450 7.3340 C 0 0 0 0 0
12
+ 25.0460 29.7100 7.5730 C 0 0 0 0 0
13
+ 26.0800 29.0940 8.3970 C 0 0 0 0 0
14
+ 26.0660 27.7250 8.5310 C 0 0 0 0 0
15
+ 27.0510 27.0180 9.3290 C 0 0 0 0 0
16
+ 27.0700 25.6940 9.4400 C 0 0 0 0 0
17
+ 28.0570 24.9770 10.2420 C 0 0 0 0 0
18
+ 27.9510 23.6260 10.2240 C 0 0 0 0 0
19
+ 28.7050 22.5640 10.8700 C 0 0 0 0 0
20
+ 21.6500 31.2540 7.8880 C 0 0 0 0 0
21
+ 23.2350 32.9900 8.9100 C 0 0 0 0 0
22
+ 24.9480 31.6510 4.2340 C 0 0 0 0 0
23
+ 27.1570 29.9910 9.0840 C 0 0 0 0 0
24
+ 29.1590 25.7760 11.0430 C 0 0 0 0 0
25
+ 28.3770 21.4240 10.6260 O 0 0 0 0 0
26
+ 29.6410 22.7790 11.6280 O 0 0 0 0 0
27
+ 22.5509 34.4457 6.9863 H 0 0 0 0 0
28
+ 20.9229 33.6047 7.3447 H 0 0 0 0 0
29
+ 21.4374 34.4676 5.0235 H 0 0 0 0 0
30
+ 20.8273 32.7327 5.2704 H 0 0 0 0 0
31
+ 23.2928 33.8028 4.0979 H 0 0 0 0 0
32
+ 22.3400 32.2506 3.7783 H 0 0 0 0 0
33
+ 25.7406 31.6466 7.7227 H 0 0 0 0 0
34
+ 24.3146 29.0474 7.1103 H 0 0 0 0 0
35
+ 25.2905 27.1529 8.0217 H 0 0 0 0 0
36
+ 27.8067 27.5974 9.8594 H 0 0 0 0 0
37
+ 26.3139 25.1167 8.9078 H 0 0 0 0 0
38
+ 27.1356 23.2621 9.5988 H 0 0 0 0 0
39
+ 22.1399 30.4642 8.4575 H 0 0 0 0 0
40
+ 20.8219 31.6616 8.4678 H 0 0 0 0 0
41
+ 21.2727 30.8467 6.9500 H 0 0 0 0 0
42
+ 22.4133 33.4046 9.4939 H 0 0 0 0 0
43
+ 23.7313 32.2072 9.4836 H 0 0 0 0 0
44
+ 23.9497 33.7788 8.6751 H 0 0 0 0 0
45
+ 25.9190 32.0568 4.5179 H 0 0 0 0 0
46
+ 24.9988 30.5623 4.2166 H 0 0 0 0 0
47
+ 24.6739 32.0191 3.2453 H 0 0 0 0 0
48
+ 27.1048 29.8562 10.1644 H 0 0 0 0 0
49
+ 28.1468 29.7050 8.7283 H 0 0 0 0 0
50
+ 26.9688 31.0359 8.8374 H 0 0 0 0 0
51
+ 29.0703 25.5490 12.1054 H 0 0 0 0 0
52
+ 30.1475 25.4833 10.6889 H 0 0 0 0 0
53
+ 29.0171 26.8452 10.8856 H 0 0 0 0 0
54
+ 29.7704 23.7263 11.7142 H 0 0 0 0 0
55
+ 1 2 1 0 0 0
56
+ 1 6 1 0 0 0
57
+ 1 16 1 0 0 0
58
+ 1 17 1 0 0 0
59
+ 2 3 1 0 0 0
60
+ 3 4 1 0 0 0
61
+ 4 5 1 0 0 0
62
+ 5 6 2 0 0 0
63
+ 5 18 1 0 0 0
64
+ 6 7 1 0 0 0
65
+ 7 8 2 0 0 0
66
+ 8 9 1 0 0 0
67
+ 9 10 2 0 0 0
68
+ 9 19 1 0 0 0
69
+ 10 11 1 0 0 0
70
+ 11 12 2 0 0 0
71
+ 12 13 1 0 0 0
72
+ 13 14 2 0 0 0
73
+ 13 20 1 0 0 0
74
+ 14 15 1 0 0 0
75
+ 15 21 2 0 0 0
76
+ 15 22 1 0 0 0
77
+ 2 23 1 0 0 0
78
+ 2 24 1 0 0 0
79
+ 3 25 1 0 0 0
80
+ 3 26 1 0 0 0
81
+ 4 27 1 0 0 0
82
+ 4 28 1 0 0 0
83
+ 7 29 1 0 0 0
84
+ 8 30 1 0 0 0
85
+ 10 31 1 0 0 0
86
+ 11 32 1 0 0 0
87
+ 12 33 1 0 0 0
88
+ 14 34 1 0 0 0
89
+ 16 35 1 0 0 0
90
+ 16 36 1 0 0 0
91
+ 16 37 1 0 0 0
92
+ 17 38 1 0 0 0
93
+ 17 39 1 0 0 0
94
+ 17 40 1 0 0 0
95
+ 18 41 1 0 0 0
96
+ 18 42 1 0 0 0
97
+ 18 43 1 0 0 0
98
+ 19 44 1 0 0 0
99
+ 19 45 1 0 0 0
100
+ 19 46 1 0 0 0
101
+ 20 47 1 0 0 0
102
+ 20 48 1 0 0 0
103
+ 20 49 1 0 0 0
104
+ 22 50 1 0 0 0
105
+ M END
106
+ $$$$
1n4h/1n4h_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1n4h/1n4h_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o0f/1o0f_ligand.mol2 ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1o0f_ligand
7
+ 38 40 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 P1 41.2350 6.2550 14.4910 P.3 1 A3P 0.2013
14
+ 2 O1P 40.2730 6.5200 13.3460 O.co2 1 A3P -0.5537
15
+ 3 O2P 42.0870 5.0150 14.2710 O.co2 1 A3P -0.5537
16
+ 4 O3P 42.0660 7.4750 14.8500 O.co2 1 A3P -0.5537
17
+ 5 P2 36.3990 3.1920 13.2220 P.3 1 A3P 0.2008
18
+ 6 O4P 34.9040 3.4250 13.3170 O.co2 1 A3P -0.5537
19
+ 7 O5P 37.0620 3.9030 12.0590 O.co2 1 A3P -0.5537
20
+ 8 O6P 36.7820 1.7250 13.3210 O.co2 1 A3P -0.5537
21
+ 9 O5 37.0120 3.8560 14.5760 O.3 1 A3P -0.2734
22
+ 10 C5 36.8490 5.2540 14.8460 C.3 1 A3P 0.1075
23
+ 11 C4 37.9140 5.7230 15.8040 C.3 1 A3P 0.1229
24
+ 12 O4 37.4580 5.5380 17.1740 O.3 1 A3P -0.3361
25
+ 13 C3 39.2600 5.0060 15.6940 C.3 1 A3P 0.1487
26
+ 14 O3 40.3250 5.9480 15.7870 O.3 1 A3P -0.2674
27
+ 15 C2 39.2520 4.0720 16.9040 C.3 1 A3P 0.1432
28
+ 16 O2 40.5480 3.7810 17.3870 O.3 1 A3P -0.3832
29
+ 17 C1 38.4750 4.9070 17.9190 C.3 1 A3P 0.2013
30
+ 18 N9 37.8650 4.1610 19.0230 N.pl3 1 A3P -0.1919
31
+ 19 C8 38.1130 2.8680 19.4250 C.2 1 A3P 0.1123
32
+ 20 N7 37.4410 2.5070 20.4910 N.2 1 A3P -0.2958
33
+ 21 C5 36.6900 3.6320 20.8080 C.ar 1 A3P 0.1045
34
+ 22 C6 35.7800 3.9010 21.8480 C.ar 1 A3P 0.1298
35
+ 23 N6 35.4630 3.0220 22.8050 N.pl3 1 A3P -0.3152
36
+ 24 N1 35.2020 5.1240 21.8760 N.ar 1 A3P -0.2698
37
+ 25 C2 35.5270 6.0070 20.9220 C.ar 1 A3P 0.0533
38
+ 26 N3 36.3730 5.8730 19.9000 N.ar 1 A3P -0.2714
39
+ 27 C4 36.9290 4.6510 19.9020 C.ar 1 A3P 0.1613
40
+ 28 H1 35.8579 5.4257 15.2911 H 1 A3P 0.0639
41
+ 29 H2 36.9313 5.8184 13.9055 H 1 A3P 0.0639
42
+ 30 H3 38.0799 6.7942 15.6168 H 1 A3P 0.0654
43
+ 31 H4 39.3401 4.4413 14.7534 H 1 A3P 0.0704
44
+ 32 H5 38.7321 3.1306 16.6727 H 1 A3P 0.0680
45
+ 33 H6 41.0534 3.3606 16.7011 H 1 A3P 0.2101
46
+ 34 H7 39.1516 5.6597 18.3499 H 1 A3P 0.0996
47
+ 35 H8 38.8039 2.2059 18.9052 H 1 A3P 0.1349
48
+ 36 H9 34.7887 3.2809 23.5392 H 1 A3P 0.1820
49
+ 37 H10 35.8932 2.0862 22.8077 H 1 A3P 0.1820
50
+ 38 H11 35.0309 6.9684 20.9909 H 1 A3P 0.0996
51
+ @<TRIPOS>BOND
52
+ 1 1 2 ar
53
+ 2 1 3 ar
54
+ 3 1 4 ar
55
+ 4 14 1 1
56
+ 5 5 6 ar
57
+ 6 5 7 ar
58
+ 7 5 8 ar
59
+ 8 9 5 1
60
+ 9 10 9 1
61
+ 10 11 10 1
62
+ 11 11 12 1
63
+ 12 13 11 1
64
+ 13 12 17 1
65
+ 14 13 14 1
66
+ 15 13 15 1
67
+ 16 15 16 1
68
+ 17 15 17 1
69
+ 18 17 18 1
70
+ 19 18 19 1
71
+ 20 18 27 1
72
+ 21 19 20 2
73
+ 22 20 21 1
74
+ 23 21 22 ar
75
+ 24 21 27 ar
76
+ 25 22 23 1
77
+ 26 22 24 ar
78
+ 27 24 25 ar
79
+ 28 25 26 ar
80
+ 29 26 27 ar
81
+ 30 10 28 1
82
+ 31 10 29 1
83
+ 32 11 30 1
84
+ 33 13 31 1
85
+ 34 15 32 1
86
+ 35 16 33 1
87
+ 36 17 34 1
88
+ 37 19 35 1
89
+ 38 23 36 1
90
+ 39 23 37 1
91
+ 40 25 38 1
92
+ @<TRIPOS>SUBSTRUCTURE
93
+ 1 A3P 1
94
+
1o0f/1o0f_ligand.sdf ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1o0f_ligand
2
+ -I-interpret-
3
+
4
+ 42 44 0 0 0 0 0 0 0 0999 V2000
5
+ 41.2350 6.2550 14.4910 P 0 0 0 0 0
6
+ 40.2730 6.5200 13.3460 O 0 0 0 0 0
7
+ 42.0870 5.0150 14.2710 O 0 0 0 0 0
8
+ 42.0660 7.4750 14.8500 O 0 0 0 0 0
9
+ 36.3990 3.1920 13.2220 P 0 0 0 0 0
10
+ 34.9040 3.4250 13.3170 O 0 0 0 0 0
11
+ 37.0620 3.9030 12.0590 O 0 0 0 0 0
12
+ 36.7820 1.7250 13.3210 O 0 0 0 0 0
13
+ 37.0120 3.8560 14.5760 O 0 0 0 0 0
14
+ 36.8490 5.2540 14.8460 C 0 0 0 0 0
15
+ 37.9140 5.7230 15.8040 C 0 0 0 0 0
16
+ 37.4580 5.5380 17.1740 O 0 0 0 0 0
17
+ 39.2600 5.0060 15.6940 C 0 0 0 0 0
18
+ 40.3250 5.9480 15.7870 O 0 0 0 0 0
19
+ 39.2520 4.0720 16.9040 C 0 0 0 0 0
20
+ 40.5480 3.7810 17.3870 O 0 0 0 0 0
21
+ 38.4750 4.9070 17.9190 C 0 0 0 0 0
22
+ 37.8650 4.1610 19.0230 N 0 0 0 0 0
23
+ 38.1130 2.8680 19.4250 C 0 0 0 0 0
24
+ 37.4410 2.5070 20.4910 N 0 0 0 0 0
25
+ 36.6900 3.6320 20.8080 C 0 0 0 0 0
26
+ 35.7800 3.9010 21.8480 C 0 0 0 0 0
27
+ 35.4630 3.0220 22.8050 N 0 0 0 0 0
28
+ 35.2020 5.1240 21.8760 N 0 0 0 0 0
29
+ 35.5270 6.0070 20.9220 C 0 0 0 0 0
30
+ 36.3730 5.8730 19.9000 N 0 0 0 0 0
31
+ 36.9290 4.6510 19.9020 C 0 0 0 0 0
32
+ 42.6743 4.8945 15.0208 H 0 0 0 0 0
33
+ 42.6554 7.2570 15.5757 H 0 0 0 0 0
34
+ 34.5541 2.9469 14.0724 H 0 0 0 0 0
35
+ 36.3343 1.3285 14.0720 H 0 0 0 0 0
36
+ 35.8682 5.4208 15.2913 H 0 0 0 0 0
37
+ 36.9357 5.8114 13.9133 H 0 0 0 0 0
38
+ 38.0746 6.7670 15.5351 H 0 0 0 0 0
39
+ 39.4003 4.4787 14.7504 H 0 0 0 0 0
40
+ 38.8270 3.0929 16.6830 H 0 0 0 0 0
41
+ 40.4820 3.1934 18.1433 H 0 0 0 0 0
42
+ 39.1749 5.5842 18.4086 H 0 0 0 0 0
43
+ 38.8046 2.2053 18.9047 H 0 0 0 0 0
44
+ 35.8891 2.0952 22.8077 H 0 0 0 0 0
45
+ 34.7952 3.2784 23.5321 H 0 0 0 0 0
46
+ 35.0282 6.9737 20.9913 H 0 0 0 0 0
47
+ 1 2 2 0 0 0
48
+ 1 3 1 0 0 0
49
+ 1 4 1 0 0 0
50
+ 14 1 1 0 0 0
51
+ 5 6 1 0 0 0
52
+ 5 7 2 0 0 0
53
+ 5 8 1 0 0 0
54
+ 9 5 1 0 0 0
55
+ 10 9 1 0 0 0
56
+ 11 10 1 0 0 0
57
+ 11 12 1 0 0 0
58
+ 13 11 1 0 0 0
59
+ 12 17 1 0 0 0
60
+ 13 14 1 0 0 0
61
+ 13 15 1 0 0 0
62
+ 15 16 1 0 0 0
63
+ 15 17 1 0 0 0
64
+ 17 18 1 0 0 0
65
+ 18 19 4 0 0 0
66
+ 18 27 4 0 0 0
67
+ 19 20 4 0 0 0
68
+ 20 21 4 0 0 0
69
+ 21 22 4 0 0 0
70
+ 21 27 4 0 0 0
71
+ 22 23 1 0 0 0
72
+ 22 24 4 0 0 0
73
+ 24 25 4 0 0 0
74
+ 25 26 4 0 0 0
75
+ 26 27 4 0 0 0
76
+ 3 28 1 0 0 0
77
+ 4 29 1 0 0 0
78
+ 6 30 1 0 0 0
79
+ 8 31 1 0 0 0
80
+ 10 32 1 0 0 0
81
+ 10 33 1 0 0 0
82
+ 11 34 1 0 0 0
83
+ 13 35 1 0 0 0
84
+ 15 36 1 0 0 0
85
+ 16 37 1 0 0 0
86
+ 17 38 1 0 0 0
87
+ 19 39 1 0 0 0
88
+ 23 40 1 0 0 0
89
+ 23 41 1 0 0 0
90
+ 25 42 1 0 0 0
91
+ M END
92
+ $$$$
1o0f/1o0f_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,962 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
2
+ ATOM 1 N LYS A 1 36.348 20.701 9.804 1.00 0.00 N
3
+ ATOM 2 CA LYS A 1 36.776 19.428 10.378 1.00 0.00 C
4
+ ATOM 3 C LYS A 1 35.580 18.526 10.668 1.00 0.00 C
5
+ ATOM 4 CB LYS A 1 37.580 19.660 11.658 1.00 0.00 C
6
+ ATOM 5 O LYS A 1 34.573 18.978 11.217 1.00 0.00 O
7
+ ATOM 6 CG LYS A 1 38.423 18.467 12.085 1.00 0.00 C
8
+ ATOM 7 CD LYS A 1 39.300 18.801 13.285 1.00 0.00 C
9
+ ATOM 8 CE LYS A 1 40.116 17.597 13.735 1.00 0.00 C
10
+ ATOM 9 NZ LYS A 1 41.003 17.931 14.889 1.00 0.00 N
11
+ ATOM 10 N GLU A 2 35.488 17.291 10.131 1.00 0.00 N
12
+ ATOM 11 CA GLU A 2 34.369 16.366 10.293 1.00 0.00 C
13
+ ATOM 12 C GLU A 2 34.255 15.886 11.737 1.00 0.00 C
14
+ ATOM 13 CB GLU A 2 34.520 15.170 9.350 1.00 0.00 C
15
+ ATOM 14 O GLU A 2 35.267 15.611 12.387 1.00 0.00 O
16
+ ATOM 15 CG GLU A 2 33.336 14.215 9.375 1.00 0.00 C
17
+ ATOM 16 CD GLU A 2 33.510 13.017 8.454 1.00 0.00 C
18
+ ATOM 17 OE1 GLU A 2 34.651 12.520 8.317 1.00 0.00 O
19
+ ATOM 18 OE2 GLU A 2 32.499 12.575 7.865 1.00 0.00 O
20
+ ATOM 19 N THR A 3 33.086 15.929 12.350 1.00 0.00 N
21
+ ATOM 20 CA THR A 3 32.865 15.407 13.695 1.00 0.00 C
22
+ ATOM 21 C THR A 3 33.055 13.894 13.727 1.00 0.00 C
23
+ ATOM 22 CB THR A 3 31.456 15.761 14.206 1.00 0.00 C
24
+ ATOM 23 O THR A 3 33.027 13.238 12.683 1.00 0.00 O
25
+ ATOM 24 CG2 THR A 3 31.194 17.261 14.105 1.00 0.00 C
26
+ ATOM 25 OG1 THR A 3 30.480 15.064 13.422 1.00 0.00 O
27
+ ATOM 26 N ALA A 4 33.313 13.361 14.974 1.00 0.00 N
28
+ ATOM 27 CA ALA A 4 33.431 11.912 15.128 1.00 0.00 C
29
+ ATOM 28 C ALA A 4 32.178 11.204 14.623 1.00 0.00 C
30
+ ATOM 29 CB ALA A 4 33.689 11.553 16.589 1.00 0.00 C
31
+ ATOM 30 O ALA A 4 32.267 10.154 13.980 1.00 0.00 O
32
+ ATOM 31 N ALA A 5 30.982 11.723 14.892 1.00 0.00 N
33
+ ATOM 32 CA ALA A 5 29.725 11.142 14.426 1.00 0.00 C
34
+ ATOM 33 C ALA A 5 29.633 11.184 12.904 1.00 0.00 C
35
+ ATOM 34 CB ALA A 5 28.539 11.874 15.048 1.00 0.00 C
36
+ ATOM 35 O ALA A 5 29.205 10.214 12.274 1.00 0.00 O
37
+ ATOM 36 N ALA A 6 30.005 12.280 12.341 1.00 0.00 N
38
+ ATOM 37 CA ALA A 6 29.983 12.405 10.885 1.00 0.00 C
39
+ ATOM 38 C ALA A 6 30.974 11.441 10.239 1.00 0.00 C
40
+ ATOM 39 CB ALA A 6 30.293 13.841 10.470 1.00 0.00 C
41
+ ATOM 40 O ALA A 6 30.680 10.845 9.200 1.00 0.00 O
42
+ ATOM 41 N LYS A 7 32.107 11.372 10.882 1.00 0.00 N
43
+ ATOM 42 CA LYS A 7 33.099 10.415 10.400 1.00 0.00 C
44
+ ATOM 43 C LYS A 7 32.560 8.988 10.457 1.00 0.00 C
45
+ ATOM 44 CB LYS A 7 34.389 10.521 11.215 1.00 0.00 C
46
+ ATOM 45 O LYS A 7 32.746 8.212 9.517 1.00 0.00 O
47
+ ATOM 46 CG LYS A 7 35.507 9.613 10.727 1.00 0.00 C
48
+ ATOM 47 CD LYS A 7 36.771 9.785 11.559 1.00 0.00 C
49
+ ATOM 48 CE LYS A 7 37.892 8.877 11.071 1.00 0.00 C
50
+ ATOM 49 NZ LYS A 7 39.138 9.053 11.875 1.00 0.00 N
51
+ ATOM 50 N PHE A 8 31.870 8.597 11.554 1.00 0.00 N
52
+ ATOM 51 CA PHE A 8 31.239 7.287 11.675 1.00 0.00 C
53
+ ATOM 52 C PHE A 8 30.261 7.052 10.530 1.00 0.00 C
54
+ ATOM 53 CB PHE A 8 30.515 7.161 13.018 1.00 0.00 C
55
+ ATOM 54 O PHE A 8 30.287 5.997 9.893 1.00 0.00 O
56
+ ATOM 55 CG PHE A 8 29.754 5.872 13.179 1.00 0.00 C
57
+ ATOM 56 CD1 PHE A 8 30.346 4.771 13.786 1.00 0.00 C
58
+ ATOM 57 CD2 PHE A 8 28.447 5.761 12.722 1.00 0.00 C
59
+ ATOM 58 CE1 PHE A 8 29.644 3.576 13.936 1.00 0.00 C
60
+ ATOM 59 CE2 PHE A 8 27.741 4.572 12.868 1.00 0.00 C
61
+ ATOM 60 CZ PHE A 8 28.341 3.480 13.474 1.00 0.00 C
62
+ ATOM 61 N GLU A 9 29.422 8.003 10.267 1.00 0.00 N
63
+ ATOM 62 CA GLU A 9 28.408 7.856 9.227 1.00 0.00 C
64
+ ATOM 63 C GLU A 9 29.049 7.688 7.852 1.00 0.00 C
65
+ ATOM 64 CB GLU A 9 27.462 9.059 9.224 1.00 0.00 C
66
+ ATOM 65 O GLU A 9 28.652 6.814 7.079 1.00 0.00 O
67
+ ATOM 66 CG GLU A 9 26.573 9.145 10.455 1.00 0.00 C
68
+ ATOM 67 CD GLU A 9 25.591 10.306 10.407 1.00 0.00 C
69
+ ATOM 68 OE1 GLU A 9 25.241 10.758 9.293 1.00 0.00 O
70
+ ATOM 69 OE2 GLU A 9 25.170 10.766 11.491 1.00 0.00 O
71
+ ATOM 70 N ARG A 10 29.994 8.529 7.582 1.00 0.00 N
72
+ ATOM 71 CA ARG A 10 30.681 8.452 6.297 1.00 0.00 C
73
+ ATOM 72 C ARG A 10 31.361 7.099 6.120 1.00 0.00 C
74
+ ATOM 73 CB ARG A 10 31.710 9.576 6.168 1.00 0.00 C
75
+ ATOM 74 O ARG A 10 31.298 6.503 5.043 1.00 0.00 O
76
+ ATOM 75 CG ARG A 10 32.549 9.503 4.902 1.00 0.00 C
77
+ ATOM 76 CD ARG A 10 33.480 10.699 4.771 1.00 0.00 C
78
+ ATOM 77 NE ARG A 10 34.367 10.821 5.924 1.00 0.00 N
79
+ ATOM 78 NH1 ARG A 10 35.848 9.195 5.215 1.00 0.00 N
80
+ ATOM 79 NH2 ARG A 10 36.208 10.295 7.194 1.00 0.00 N
81
+ ATOM 80 CZ ARG A 10 35.473 10.103 6.107 1.00 0.00 C
82
+ ATOM 81 N GLN A 11 31.957 6.574 7.169 1.00 0.00 N
83
+ ATOM 82 CA GLN A 11 32.784 5.376 7.067 1.00 0.00 C
84
+ ATOM 83 C GLN A 11 31.930 4.112 7.116 1.00 0.00 C
85
+ ATOM 84 CB GLN A 11 33.830 5.346 8.182 1.00 0.00 C
86
+ ATOM 85 O GLN A 11 32.305 3.080 6.557 1.00 0.00 O
87
+ ATOM 86 CG GLN A 11 34.898 6.424 8.052 1.00 0.00 C
88
+ ATOM 87 CD GLN A 11 36.016 6.268 9.065 1.00 0.00 C
89
+ ATOM 88 NE2 GLN A 11 36.959 7.204 9.057 1.00 0.00 N
90
+ ATOM 89 OE1 GLN A 11 36.032 5.313 9.849 1.00 0.00 O
91
+ ATOM 90 N HIS A 12 30.674 4.173 7.707 1.00 0.00 N
92
+ ATOM 91 CA HIS A 12 30.067 2.884 8.021 1.00 0.00 C
93
+ ATOM 92 C HIS A 12 28.626 2.818 7.525 1.00 0.00 C
94
+ ATOM 93 CB HIS A 12 30.117 2.622 9.527 1.00 0.00 C
95
+ ATOM 94 O HIS A 12 28.051 1.732 7.416 1.00 0.00 O
96
+ ATOM 95 CG HIS A 12 31.505 2.505 10.071 1.00 0.00 C
97
+ ATOM 96 CD2 HIS A 12 32.247 3.367 10.805 1.00 0.00 C
98
+ ATOM 97 ND1 HIS A 12 32.290 1.391 9.871 1.00 0.00 N
99
+ ATOM 98 CE1 HIS A 12 33.460 1.573 10.462 1.00 0.00 C
100
+ ATOM 99 NE2 HIS A 12 33.459 2.764 11.035 1.00 0.00 N
101
+ ATOM 100 N MET A 13 27.986 3.882 7.237 1.00 0.00 N
102
+ ATOM 101 CA MET A 13 26.565 3.858 6.898 1.00 0.00 C
103
+ ATOM 102 C MET A 13 26.367 3.775 5.389 1.00 0.00 C
104
+ ATOM 103 CB MET A 13 25.859 5.097 7.452 1.00 0.00 C
105
+ ATOM 104 O MET A 13 26.968 4.545 4.637 1.00 0.00 O
106
+ ATOM 105 CG MET A 13 25.950 5.230 8.964 1.00 0.00 C
107
+ ATOM 106 SD MET A 13 25.236 3.784 9.841 1.00 0.00 S
108
+ ATOM 107 CE MET A 13 23.512 3.894 9.288 1.00 0.00 C
109
+ ATOM 108 N ASP A 14 25.601 2.865 4.959 1.00 0.00 N
110
+ ATOM 109 CA ASP A 14 25.102 2.767 3.591 1.00 0.00 C
111
+ ATOM 110 C ASP A 14 23.685 2.198 3.563 1.00 0.00 C
112
+ ATOM 111 CB ASP A 14 26.034 1.900 2.741 1.00 0.00 C
113
+ ATOM 112 O ASP A 14 23.498 0.993 3.382 1.00 0.00 O
114
+ ATOM 113 CG ASP A 14 25.613 1.830 1.283 1.00 0.00 C
115
+ ATOM 114 OD1 ASP A 14 24.899 2.741 0.810 1.00 0.00 O
116
+ ATOM 115 OD2 ASP A 14 25.996 0.854 0.603 1.00 0.00 O
117
+ ATOM 116 N SER A 15 22.673 3.082 3.739 1.00 0.00 N
118
+ ATOM 117 CA SER A 15 21.287 2.634 3.826 1.00 0.00 C
119
+ ATOM 118 C SER A 15 20.716 2.325 2.447 1.00 0.00 C
120
+ ATOM 119 CB SER A 15 20.425 3.690 4.519 1.00 0.00 C
121
+ ATOM 120 O SER A 15 19.606 1.801 2.331 1.00 0.00 O
122
+ ATOM 121 OG SER A 15 20.633 4.968 3.940 1.00 0.00 O
123
+ ATOM 122 N SER A 16 21.426 2.505 1.453 1.00 0.00 N
124
+ ATOM 123 CA SER A 16 21.005 2.191 0.091 1.00 0.00 C
125
+ ATOM 124 C SER A 16 21.402 0.770 -0.296 1.00 0.00 C
126
+ ATOM 125 CB SER A 16 21.609 3.186 -0.900 1.00 0.00 C
127
+ ATOM 126 O SER A 16 22.583 0.420 -0.268 1.00 0.00 O
128
+ ATOM 127 OG SER A 16 21.290 2.824 -2.234 1.00 0.00 O
129
+ ATOM 128 N THR A 17 20.546 -0.295 0.023 1.00 0.00 N
130
+ ATOM 129 CA THR A 17 20.703 -1.746 0.008 1.00 0.00 C
131
+ ATOM 130 C THR A 17 21.024 -2.240 -1.399 1.00 0.00 C
132
+ ATOM 131 CB THR A 17 19.436 -2.450 0.526 1.00 0.00 C
133
+ ATOM 132 O THR A 17 21.461 -3.379 -1.578 1.00 0.00 O
134
+ ATOM 133 CG2 THR A 17 19.165 -2.096 1.984 1.00 0.00 C
135
+ ATOM 134 OG1 THR A 17 18.313 -2.047 -0.269 1.00 0.00 O
136
+ ATOM 135 N SER A 18 20.617 -1.625 -2.432 1.00 0.00 N
137
+ ATOM 136 CA SER A 18 20.471 -2.290 -3.723 1.00 0.00 C
138
+ ATOM 137 C SER A 18 21.818 -2.769 -4.254 1.00 0.00 C
139
+ ATOM 138 CB SER A 18 19.818 -1.353 -4.739 1.00 0.00 C
140
+ ATOM 139 O SER A 18 21.898 -3.803 -4.920 1.00 0.00 O
141
+ ATOM 140 OG SER A 18 20.583 -0.170 -4.897 1.00 0.00 O
142
+ ATOM 141 N ALA A 19 22.897 -2.257 -3.782 1.00 0.00 N
143
+ ATOM 142 CA ALA A 19 24.176 -2.611 -4.394 1.00 0.00 C
144
+ ATOM 143 C ALA A 19 24.968 -3.559 -3.498 1.00 0.00 C
145
+ ATOM 144 CB ALA A 19 24.992 -1.354 -4.687 1.00 0.00 C
146
+ ATOM 145 O ALA A 19 26.009 -4.083 -3.903 1.00 0.00 O
147
+ ATOM 146 N ALA A 20 24.472 -3.921 -2.411 1.00 0.00 N
148
+ ATOM 147 CA ALA A 20 25.266 -4.747 -1.507 1.00 0.00 C
149
+ ATOM 148 C ALA A 20 25.459 -6.150 -2.074 1.00 0.00 C
150
+ ATOM 149 CB ALA A 20 24.606 -4.818 -0.132 1.00 0.00 C
151
+ ATOM 150 O ALA A 20 26.389 -6.861 -1.686 1.00 0.00 O
152
+ ATOM 151 N SER A 21 24.714 -6.486 -3.156 1.00 0.00 N
153
+ ATOM 152 CA SER A 21 24.823 -7.845 -3.676 1.00 0.00 C
154
+ ATOM 153 C SER A 21 25.935 -7.950 -4.716 1.00 0.00 C
155
+ ATOM 154 CB SER A 21 23.496 -8.293 -4.289 1.00 0.00 C
156
+ ATOM 155 O SER A 21 26.265 -9.047 -5.170 1.00 0.00 O
157
+ ATOM 156 OG SER A 21 23.054 -7.365 -5.266 1.00 0.00 O
158
+ ATOM 157 N SER A 22 26.476 -6.828 -4.959 1.00 0.00 N
159
+ ATOM 158 CA SER A 22 27.532 -6.897 -5.963 1.00 0.00 C
160
+ ATOM 159 C SER A 22 28.859 -7.320 -5.342 1.00 0.00 C
161
+ ATOM 160 CB SER A 22 27.694 -5.546 -6.663 1.00 0.00 C
162
+ ATOM 161 O SER A 22 29.214 -6.864 -4.253 1.00 0.00 O
163
+ ATOM 162 OG SER A 22 28.878 -5.523 -7.442 1.00 0.00 O
164
+ ATOM 163 N SER A 23 29.580 -8.228 -5.991 1.00 0.00 N
165
+ ATOM 164 CA SER A 23 30.901 -8.670 -5.559 1.00 0.00 C
166
+ ATOM 165 C SER A 23 31.896 -7.514 -5.549 1.00 0.00 C
167
+ ATOM 166 CB SER A 23 31.416 -9.789 -6.466 1.00 0.00 C
168
+ ATOM 167 O SER A 23 32.910 -7.567 -4.852 1.00 0.00 O
169
+ ATOM 168 OG SER A 23 31.474 -9.357 -7.815 1.00 0.00 O
170
+ ATOM 169 N ASN A 24 31.525 -6.460 -6.268 1.00 0.00 N
171
+ ATOM 170 CA ASN A 24 32.415 -5.309 -6.374 1.00 0.00 C
172
+ ATOM 171 C ASN A 24 32.044 -4.221 -5.370 1.00 0.00 C
173
+ ATOM 172 CB ASN A 24 32.400 -4.747 -7.796 1.00 0.00 C
174
+ ATOM 173 O ASN A 24 32.565 -3.106 -5.437 1.00 0.00 O
175
+ ATOM 174 CG ASN A 24 33.622 -3.904 -8.103 1.00 0.00 C
176
+ ATOM 175 ND2 ASN A 24 33.452 -2.905 -8.961 1.00 0.00 N
177
+ ATOM 176 OD1 ASN A 24 34.709 -4.149 -7.575 1.00 0.00 O
178
+ ATOM 177 N TYR A 25 31.039 -4.433 -4.564 1.00 0.00 N
179
+ ATOM 178 CA TYR A 25 30.510 -3.451 -3.623 1.00 0.00 C
180
+ ATOM 179 C TYR A 25 31.631 -2.816 -2.810 1.00 0.00 C
181
+ ATOM 180 CB TYR A 25 29.488 -4.101 -2.685 1.00 0.00 C
182
+ ATOM 181 O TYR A 25 31.749 -1.590 -2.755 1.00 0.00 O
183
+ ATOM 182 CG TYR A 25 29.065 -3.214 -1.540 1.00 0.00 C
184
+ ATOM 183 CD1 TYR A 25 29.699 -3.293 -0.301 1.00 0.00 C
185
+ ATOM 184 CD2 TYR A 25 28.033 -2.294 -1.692 1.00 0.00 C
186
+ ATOM 185 CE1 TYR A 25 29.312 -2.479 0.758 1.00 0.00 C
187
+ ATOM 186 CE2 TYR A 25 27.638 -1.475 -0.640 1.00 0.00 C
188
+ ATOM 187 OH TYR A 25 27.896 -0.766 1.625 1.00 0.00 O
189
+ ATOM 188 CZ TYR A 25 28.283 -1.574 0.580 1.00 0.00 C
190
+ ATOM 189 N CYS A 26 32.414 -3.683 -2.198 1.00 0.00 N
191
+ ATOM 190 CA CYS A 26 33.444 -3.175 -1.299 1.00 0.00 C
192
+ ATOM 191 C CYS A 26 34.453 -2.319 -2.055 1.00 0.00 C
193
+ ATOM 192 CB CYS A 26 34.162 -4.329 -0.601 1.00 0.00 C
194
+ ATOM 193 O CYS A 26 34.833 -1.243 -1.588 1.00 0.00 O
195
+ ATOM 194 SG CYS A 26 33.223 -5.053 0.762 1.00 0.00 S
196
+ ATOM 195 N ASN A 27 34.914 -2.777 -3.245 1.00 0.00 N
197
+ ATOM 196 CA ASN A 27 35.873 -1.985 -4.006 1.00 0.00 C
198
+ ATOM 197 C ASN A 27 35.319 -0.604 -4.343 1.00 0.00 C
199
+ ATOM 198 CB ASN A 27 36.282 -2.719 -5.285 1.00 0.00 C
200
+ ATOM 199 O ASN A 27 36.028 0.398 -4.239 1.00 0.00 O
201
+ ATOM 200 CG ASN A 27 37.122 -3.951 -5.009 1.00 0.00 C
202
+ ATOM 201 ND2 ASN A 27 37.010 -4.952 -5.873 1.00 0.00 N
203
+ ATOM 202 OD1 ASN A 27 37.866 -4.002 -4.024 1.00 0.00 O
204
+ ATOM 203 N GLN A 28 34.077 -0.538 -4.690 1.00 0.00 N
205
+ ATOM 204 CA GLN A 28 33.434 0.718 -5.063 1.00 0.00 C
206
+ ATOM 205 C GLN A 28 33.225 1.612 -3.842 1.00 0.00 C
207
+ ATOM 206 CB GLN A 28 32.096 0.453 -5.754 1.00 0.00 C
208
+ ATOM 207 O GLN A 28 33.558 2.798 -3.871 1.00 0.00 O
209
+ ATOM 208 CG GLN A 28 32.230 -0.177 -7.134 1.00 0.00 C
210
+ ATOM 209 CD GLN A 28 30.889 -0.448 -7.788 1.00 0.00 C
211
+ ATOM 210 NE2 GLN A 28 30.915 -1.106 -8.942 1.00 0.00 N
212
+ ATOM 211 OE1 GLN A 28 29.838 -0.071 -7.261 1.00 0.00 O
213
+ ATOM 212 N MET A 29 32.746 1.008 -2.786 1.00 0.00 N
214
+ ATOM 213 CA MET A 29 32.363 1.813 -1.629 1.00 0.00 C
215
+ ATOM 214 C MET A 29 33.596 2.316 -0.885 1.00 0.00 C
216
+ ATOM 215 CB MET A 29 31.474 1.006 -0.682 1.00 0.00 C
217
+ ATOM 216 O MET A 29 33.629 3.460 -0.429 1.00 0.00 O
218
+ ATOM 217 CG MET A 29 30.053 0.819 -1.187 1.00 0.00 C
219
+ ATOM 218 SD MET A 29 29.146 2.407 -1.340 1.00 0.00 S
220
+ ATOM 219 CE MET A 29 28.815 2.756 0.410 1.00 0.00 C
221
+ ATOM 220 N MET A 30 34.653 1.412 -0.732 1.00 0.00 N
222
+ ATOM 221 CA MET A 30 35.876 1.848 -0.065 1.00 0.00 C
223
+ ATOM 222 C MET A 30 36.480 3.056 -0.773 1.00 0.00 C
224
+ ATOM 223 CB MET A 30 36.896 0.709 -0.011 1.00 0.00 C
225
+ ATOM 224 O MET A 30 36.904 4.014 -0.122 1.00 0.00 O
226
+ ATOM 225 CG MET A 30 36.411 -0.513 0.753 1.00 0.00 C
227
+ ATOM 226 SD MET A 30 36.293 -0.210 2.559 1.00 0.00 S
228
+ ATOM 227 CE MET A 30 38.045 -0.325 3.018 1.00 0.00 C
229
+ ATOM 228 N LYS A 31 36.432 3.077 -2.055 1.00 0.00 N
230
+ ATOM 229 CA LYS A 31 36.972 4.175 -2.852 1.00 0.00 C
231
+ ATOM 230 C LYS A 31 36.067 5.402 -2.784 1.00 0.00 C
232
+ ATOM 231 CB LYS A 31 37.160 3.741 -4.306 1.00 0.00 C
233
+ ATOM 232 O LYS A 31 36.536 6.513 -2.531 1.00 0.00 O
234
+ ATOM 233 CG LYS A 31 37.866 4.774 -5.173 1.00 0.00 C
235
+ ATOM 234 CD LYS A 31 38.118 4.244 -6.579 1.00 0.00 C
236
+ ATOM 235 CE LYS A 31 38.827 5.275 -7.447 1.00 0.00 C
237
+ ATOM 236 NZ LYS A 31 39.102 4.750 -8.818 1.00 0.00 N
238
+ ATOM 237 N SER A 32 34.755 5.266 -2.966 1.00 0.00 N
239
+ ATOM 238 CA SER A 32 33.825 6.389 -3.033 1.00 0.00 C
240
+ ATOM 239 C SER A 32 33.741 7.116 -1.695 1.00 0.00 C
241
+ ATOM 240 CB SER A 32 32.434 5.910 -3.450 1.00 0.00 C
242
+ ATOM 241 O SER A 32 33.474 8.319 -1.652 1.00 0.00 O
243
+ ATOM 242 OG SER A 32 31.808 5.200 -2.394 1.00 0.00 O
244
+ ATOM 243 N ARG A 33 34.036 6.373 -0.609 1.00 0.00 N
245
+ ATOM 244 CA ARG A 33 33.968 6.985 0.714 1.00 0.00 C
246
+ ATOM 245 C ARG A 33 35.345 7.451 1.173 1.00 0.00 C
247
+ ATOM 246 CB ARG A 33 33.382 6.003 1.730 1.00 0.00 C
248
+ ATOM 247 O ARG A 33 35.532 7.797 2.341 1.00 0.00 O
249
+ ATOM 248 CG ARG A 33 31.964 5.557 1.410 1.00 0.00 C
250
+ ATOM 249 CD ARG A 33 30.969 6.703 1.541 1.00 0.00 C
251
+ ATOM 250 NE ARG A 33 29.600 6.257 1.309 1.00 0.00 N
252
+ ATOM 251 NH1 ARG A 33 28.850 6.783 3.430 1.00 0.00 N
253
+ ATOM 252 NH2 ARG A 33 27.412 5.872 1.895 1.00 0.00 N
254
+ ATOM 253 CZ ARG A 33 28.623 6.305 2.212 1.00 0.00 C
255
+ ATOM 254 N ASN A 34 36.283 7.458 0.245 1.00 0.00 N
256
+ ATOM 255 CA ASN A 34 37.634 7.956 0.480 1.00 0.00 C
257
+ ATOM 256 C ASN A 34 38.308 7.221 1.635 1.00 0.00 C
258
+ ATOM 257 CB ASN A 34 37.611 9.461 0.751 1.00 0.00 C
259
+ ATOM 258 O ASN A 34 39.033 7.828 2.425 1.00 0.00 O
260
+ ATOM 259 CG ASN A 34 37.320 10.274 -0.495 1.00 0.00 C
261
+ ATOM 260 ND2 ASN A 34 36.488 11.299 -0.354 1.00 0.00 N
262
+ ATOM 261 OD1 ASN A 34 37.838 9.983 -1.576 1.00 0.00 O
263
+ ATOM 262 N LEU A 35 38.097 5.930 1.747 1.00 0.00 N
264
+ ATOM 263 CA LEU A 35 38.703 5.127 2.804 1.00 0.00 C
265
+ ATOM 264 C LEU A 35 40.032 4.537 2.343 1.00 0.00 C
266
+ ATOM 265 CB LEU A 35 37.755 4.004 3.235 1.00 0.00 C
267
+ ATOM 266 O LEU A 35 40.736 3.895 3.125 1.00 0.00 O
268
+ ATOM 267 CG LEU A 35 36.395 4.438 3.782 1.00 0.00 C
269
+ ATOM 268 CD1 LEU A 35 35.556 3.218 4.143 1.00 0.00 C
270
+ ATOM 269 CD2 LEU A 35 36.572 5.349 4.993 1.00 0.00 C
271
+ ATOM 270 N THR A 36 40.377 4.802 1.094 1.00 0.00 N
272
+ ATOM 271 CA THR A 36 41.616 4.292 0.515 1.00 0.00 C
273
+ ATOM 272 C THR A 36 42.470 5.435 -0.026 1.00 0.00 C
274
+ ATOM 273 CB THR A 36 41.331 3.282 -0.612 1.00 0.00 C
275
+ ATOM 274 O THR A 36 43.284 5.234 -0.930 1.00 0.00 O
276
+ ATOM 275 CG2 THR A 36 40.561 2.075 -0.088 1.00 0.00 C
277
+ ATOM 276 OG1 THR A 36 40.557 3.921 -1.635 1.00 0.00 O
278
+ ATOM 277 N LYS A 37 42.205 6.678 0.392 1.00 0.00 N
279
+ ATOM 278 CA LYS A 37 42.891 7.860 -0.125 1.00 0.00 C
280
+ ATOM 279 C LYS A 37 44.393 7.777 0.129 1.00 0.00 C
281
+ ATOM 280 CB LYS A 37 42.321 9.130 0.506 1.00 0.00 C
282
+ ATOM 281 O LYS A 37 45.195 8.092 -0.753 1.00 0.00 O
283
+ ATOM 282 CG LYS A 37 42.903 10.418 -0.059 1.00 0.00 C
284
+ ATOM 283 CD LYS A 37 42.285 11.646 0.597 1.00 0.00 C
285
+ ATOM 284 CE LYS A 37 42.948 12.930 0.116 1.00 0.00 C
286
+ ATOM 285 NZ LYS A 37 42.352 14.137 0.762 1.00 0.00 N
287
+ ATOM 286 N ASP A 38 44.915 7.309 1.213 1.00 0.00 N
288
+ ATOM 287 CA ASP A 38 46.330 7.322 1.574 1.00 0.00 C
289
+ ATOM 288 C ASP A 38 46.900 5.906 1.614 1.00 0.00 C
290
+ ATOM 289 CB ASP A 38 46.532 8.008 2.927 1.00 0.00 C
291
+ ATOM 290 O ASP A 38 48.076 5.696 1.312 1.00 0.00 O
292
+ ATOM 291 CG ASP A 38 46.191 9.488 2.899 1.00 0.00 C
293
+ ATOM 292 OD1 ASP A 38 46.586 10.186 1.941 1.00 0.00 O
294
+ ATOM 293 OD2 ASP A 38 45.522 9.959 3.844 1.00 0.00 O
295
+ ATOM 294 N ARG A 39 46.206 4.955 1.951 1.00 0.00 N
296
+ ATOM 295 CA ARG A 39 46.563 3.545 2.062 1.00 0.00 C
297
+ ATOM 296 C ARG A 39 45.332 2.656 1.915 1.00 0.00 C
298
+ ATOM 297 CB ARG A 39 47.252 3.267 3.400 1.00 0.00 C
299
+ ATOM 298 O ARG A 39 44.200 3.137 1.991 1.00 0.00 O
300
+ ATOM 299 CG ARG A 39 46.356 3.478 4.610 1.00 0.00 C
301
+ ATOM 300 CD ARG A 39 47.099 3.221 5.914 1.00 0.00 C
302
+ ATOM 301 NE ARG A 39 46.234 3.413 7.074 1.00 0.00 N
303
+ ATOM 302 NH1 ARG A 39 47.632 2.322 8.556 1.00 0.00 N
304
+ ATOM 303 NH2 ARG A 39 45.648 3.210 9.286 1.00 0.00 N
305
+ ATOM 304 CZ ARG A 39 46.506 2.981 8.303 1.00 0.00 C
306
+ ATOM 305 N CYS A 40 45.587 1.468 1.665 1.00 0.00 N
307
+ ATOM 306 CA CYS A 40 44.478 0.521 1.674 1.00 0.00 C
308
+ ATOM 307 C CYS A 40 44.027 0.221 3.097 1.00 0.00 C
309
+ ATOM 308 CB CYS A 40 44.877 -0.777 0.971 1.00 0.00 C
310
+ ATOM 309 O CYS A 40 44.803 -0.296 3.903 1.00 0.00 O
311
+ ATOM 310 SG CYS A 40 45.361 -0.552 -0.754 1.00 0.00 S
312
+ ATOM 311 N LYS A 41 42.800 0.643 3.467 1.00 0.00 N
313
+ ATOM 312 CA LYS A 41 42.247 0.294 4.772 1.00 0.00 C
314
+ ATOM 313 C LYS A 41 41.993 -1.208 4.878 1.00 0.00 C
315
+ ATOM 314 CB LYS A 41 40.950 1.064 5.029 1.00 0.00 C
316
+ ATOM 315 O LYS A 41 41.247 -1.774 4.076 1.00 0.00 O
317
+ ATOM 316 CG LYS A 41 40.382 0.869 6.427 1.00 0.00 C
318
+ ATOM 317 CD LYS A 41 39.208 1.805 6.688 1.00 0.00 C
319
+ ATOM 318 CE LYS A 41 38.618 1.590 8.075 1.00 0.00 C
320
+ ATOM 319 NZ LYS A 41 37.544 2.581 8.380 1.00 0.00 N
321
+ ATOM 320 N PRO A 42 42.559 -1.866 5.831 1.00 0.00 N
322
+ ATOM 321 CA PRO A 42 42.513 -3.330 5.848 1.00 0.00 C
323
+ ATOM 322 C PRO A 42 41.095 -3.875 6.003 1.00 0.00 C
324
+ ATOM 323 CB PRO A 42 43.374 -3.696 7.060 1.00 0.00 C
325
+ ATOM 324 O PRO A 42 40.757 -4.903 5.410 1.00 0.00 O
326
+ ATOM 325 CG PRO A 42 44.336 -2.561 7.202 1.00 0.00 C
327
+ ATOM 326 CD PRO A 42 43.656 -1.301 6.748 1.00 0.00 C
328
+ ATOM 327 N VAL A 43 40.273 -3.205 6.796 1.00 0.00 N
329
+ ATOM 328 CA VAL A 43 38.928 -3.710 7.043 1.00 0.00 C
330
+ ATOM 329 C VAL A 43 37.973 -2.544 7.281 1.00 0.00 C
331
+ ATOM 330 CB VAL A 43 38.897 -4.678 8.248 1.00 0.00 C
332
+ ATOM 331 O VAL A 43 38.356 -1.529 7.868 1.00 0.00 O
333
+ ATOM 332 CG1 VAL A 43 37.468 -5.134 8.539 1.00 0.00 C
334
+ ATOM 333 CG2 VAL A 43 39.801 -5.881 7.988 1.00 0.00 C
335
+ ATOM 334 N ASN A 44 36.761 -2.705 6.822 1.00 0.00 N
336
+ ATOM 335 CA ASN A 44 35.651 -1.805 7.117 1.00 0.00 C
337
+ ATOM 336 C ASN A 44 34.312 -2.535 7.073 1.00 0.00 C
338
+ ATOM 337 CB ASN A 44 35.645 -0.625 6.143 1.00 0.00 C
339
+ ATOM 338 O ASN A 44 34.181 -3.563 6.405 1.00 0.00 O
340
+ ATOM 339 CG ASN A 44 34.777 0.522 6.622 1.00 0.00 C
341
+ ATOM 340 ND2 ASN A 44 33.570 0.622 6.075 1.00 0.00 N
342
+ ATOM 341 OD1 ASN A 44 35.188 1.313 7.476 1.00 0.00 O
343
+ ATOM 342 N THR A 45 33.377 -2.049 7.814 1.00 0.00 N
344
+ ATOM 343 CA THR A 45 32.021 -2.587 7.812 1.00 0.00 C
345
+ ATOM 344 C THR A 45 31.011 -1.508 7.436 1.00 0.00 C
346
+ ATOM 345 CB THR A 45 31.654 -3.181 9.184 1.00 0.00 C
347
+ ATOM 346 O THR A 45 31.030 -0.410 7.996 1.00 0.00 O
348
+ ATOM 347 CG2 THR A 45 30.248 -3.771 9.171 1.00 0.00 C
349
+ ATOM 348 OG1 THR A 45 32.590 -4.215 9.517 1.00 0.00 O
350
+ ATOM 349 N PHE A 46 30.152 -1.787 6.499 1.00 0.00 N
351
+ ATOM 350 CA PHE A 46 29.040 -0.908 6.157 1.00 0.00 C
352
+ ATOM 351 C PHE A 46 27.727 -1.464 6.695 1.00 0.00 C
353
+ ATOM 352 CB PHE A 46 28.948 -0.719 4.640 1.00 0.00 C
354
+ ATOM 353 O PHE A 46 27.420 -2.642 6.502 1.00 0.00 O
355
+ ATOM 354 CG PHE A 46 30.114 0.028 4.051 1.00 0.00 C
356
+ ATOM 355 CD1 PHE A 46 30.203 1.410 4.166 1.00 0.00 C
357
+ ATOM 356 CD2 PHE A 46 31.121 -0.652 3.379 1.00 0.00 C
358
+ ATOM 357 CE1 PHE A 46 31.281 2.104 3.622 1.00 0.00 C
359
+ ATOM 358 CE2 PHE A 46 32.202 0.034 2.832 1.00 0.00 C
360
+ ATOM 359 CZ PHE A 46 32.279 1.412 2.954 1.00 0.00 C
361
+ ATOM 360 N VAL A 47 27.015 -0.614 7.406 1.00 0.00 N
362
+ ATOM 361 CA VAL A 47 25.714 -0.975 7.959 1.00 0.00 C
363
+ ATOM 362 C VAL A 47 24.604 -0.484 7.032 1.00 0.00 C
364
+ ATOM 363 CB VAL A 47 25.519 -0.395 9.377 1.00 0.00 C
365
+ ATOM 364 O VAL A 47 24.579 0.688 6.649 1.00 0.00 O
366
+ ATOM 365 CG1 VAL A 47 24.200 -0.874 9.981 1.00 0.00 C
367
+ ATOM 366 CG2 VAL A 47 26.692 -0.779 10.276 1.00 0.00 C
368
+ ATOM 367 N HIS A 48 23.661 -1.326 6.696 1.00 0.00 N
369
+ ATOM 368 CA HIS A 48 22.681 -1.022 5.661 1.00 0.00 C
370
+ ATOM 369 C HIS A 48 21.342 -0.618 6.269 1.00 0.00 C
371
+ ATOM 370 CB HIS A 48 22.494 -2.223 4.731 1.00 0.00 C
372
+ ATOM 371 O HIS A 48 20.371 -0.388 5.545 1.00 0.00 O
373
+ ATOM 372 CG HIS A 48 23.740 -2.618 4.004 1.00 0.00 C
374
+ ATOM 373 CD2 HIS A 48 24.433 -3.781 3.996 1.00 0.00 C
375
+ ATOM 374 ND1 HIS A 48 24.414 -1.761 3.162 1.00 0.00 N
376
+ ATOM 375 CE1 HIS A 48 25.472 -2.380 2.666 1.00 0.00 C
377
+ ATOM 376 NE2 HIS A 48 25.506 -3.608 3.157 1.00 0.00 N
378
+ ATOM 377 N GLU A 49 21.322 -0.449 7.567 1.00 0.00 N
379
+ ATOM 378 CA GLU A 49 20.146 0.036 8.282 1.00 0.00 C
380
+ ATOM 379 C GLU A 49 20.071 1.560 8.252 1.00 0.00 C
381
+ ATOM 380 CB GLU A 49 20.154 -0.461 9.730 1.00 0.00 C
382
+ ATOM 381 O GLU A 49 21.029 2.226 7.855 1.00 0.00 O
383
+ ATOM 382 CG GLU A 49 20.252 -1.974 9.861 1.00 0.00 C
384
+ ATOM 383 CD GLU A 49 19.068 -2.706 9.248 1.00 0.00 C
385
+ ATOM 384 OE1 GLU A 49 17.967 -2.116 9.162 1.00 0.00 O
386
+ ATOM 385 OE2 GLU A 49 19.243 -3.880 8.852 1.00 0.00 O
387
+ ATOM 386 N SER A 50 18.922 2.053 8.617 1.00 0.00 N
388
+ ATOM 387 CA SER A 50 18.794 3.504 8.703 1.00 0.00 C
389
+ ATOM 388 C SER A 50 19.689 4.072 9.800 1.00 0.00 C
390
+ ATOM 389 CB SER A 50 17.341 3.900 8.964 1.00 0.00 C
391
+ ATOM 390 O SER A 50 20.014 3.378 10.765 1.00 0.00 O
392
+ ATOM 391 OG SER A 50 16.959 3.571 10.289 1.00 0.00 O
393
+ ATOM 392 N LEU A 51 20.110 5.263 9.605 1.00 0.00 N
394
+ ATOM 393 CA LEU A 51 20.916 5.940 10.614 1.00 0.00 C
395
+ ATOM 394 C LEU A 51 20.191 5.976 11.955 1.00 0.00 C
396
+ ATOM 395 CB LEU A 51 21.254 7.364 10.164 1.00 0.00 C
397
+ ATOM 396 O LEU A 51 20.810 5.793 13.006 1.00 0.00 O
398
+ ATOM 397 CG LEU A 51 22.058 8.213 11.148 1.00 0.00 C
399
+ ATOM 398 CD1 LEU A 51 23.372 7.521 11.496 1.00 0.00 C
400
+ ATOM 399 CD2 LEU A 51 22.316 9.602 10.572 1.00 0.00 C
401
+ ATOM 400 N ALA A 52 18.885 6.214 11.925 1.00 0.00 N
402
+ ATOM 401 CA ALA A 52 18.092 6.249 13.150 1.00 0.00 C
403
+ ATOM 402 C ALA A 52 18.176 4.921 13.897 1.00 0.00 C
404
+ ATOM 403 CB ALA A 52 16.637 6.586 12.832 1.00 0.00 C
405
+ ATOM 404 O ALA A 52 18.302 4.898 15.123 1.00 0.00 O
406
+ ATOM 405 N ASP A 53 18.116 3.811 13.178 1.00 0.00 N
407
+ ATOM 406 CA ASP A 53 18.207 2.493 13.794 1.00 0.00 C
408
+ ATOM 407 C ASP A 53 19.583 2.270 14.415 1.00 0.00 C
409
+ ATOM 408 CB ASP A 53 17.910 1.398 12.767 1.00 0.00 C
410
+ ATOM 409 O ASP A 53 19.695 1.706 15.506 1.00 0.00 O
411
+ ATOM 410 CG ASP A 53 16.445 1.338 12.371 1.00 0.00 C
412
+ ATOM 411 OD1 ASP A 53 15.580 1.770 13.164 1.00 0.00 O
413
+ ATOM 412 OD2 ASP A 53 16.152 0.852 11.257 1.00 0.00 O
414
+ ATOM 413 N VAL A 54 20.618 2.736 13.746 1.00 0.00 N
415
+ ATOM 414 CA VAL A 54 21.972 2.548 14.257 1.00 0.00 C
416
+ ATOM 415 C VAL A 54 22.200 3.457 15.463 1.00 0.00 C
417
+ ATOM 416 CB VAL A 54 23.034 2.831 13.170 1.00 0.00 C
418
+ ATOM 417 O VAL A 54 22.824 3.050 16.446 1.00 0.00 O
419
+ ATOM 418 CG1 VAL A 54 24.441 2.779 13.762 1.00 0.00 C
420
+ ATOM 419 CG2 VAL A 54 22.898 1.833 12.021 1.00 0.00 C
421
+ ATOM 420 N GLN A 55 21.656 4.645 15.464 1.00 0.00 N
422
+ ATOM 421 CA GLN A 55 21.773 5.544 16.607 1.00 0.00 C
423
+ ATOM 422 C GLN A 55 21.041 4.986 17.825 1.00 0.00 C
424
+ ATOM 423 CB GLN A 55 21.229 6.931 16.257 1.00 0.00 C
425
+ ATOM 424 O GLN A 55 21.473 5.187 18.961 1.00 0.00 O
426
+ ATOM 425 CG GLN A 55 22.142 7.738 15.346 1.00 0.00 C
427
+ ATOM 426 CD GLN A 55 21.529 9.060 14.922 1.00 0.00 C
428
+ ATOM 427 NE2 GLN A 55 22.377 10.020 14.568 1.00 0.00 N
429
+ ATOM 428 OE1 GLN A 55 20.304 9.216 14.913 1.00 0.00 O
430
+ ATOM 429 N ALA A 56 19.966 4.294 17.542 1.00 0.00 N
431
+ ATOM 430 CA ALA A 56 19.173 3.721 18.626 1.00 0.00 C
432
+ ATOM 431 C ALA A 56 19.964 2.657 19.381 1.00 0.00 C
433
+ ATOM 432 CB ALA A 56 17.875 3.130 18.081 1.00 0.00 C
434
+ ATOM 433 O ALA A 56 19.616 2.298 20.508 1.00 0.00 O
435
+ ATOM 434 N VAL A 57 21.045 2.094 18.785 1.00 0.00 N
436
+ ATOM 435 CA VAL A 57 21.866 1.069 19.421 1.00 0.00 C
437
+ ATOM 436 C VAL A 57 22.501 1.629 20.692 1.00 0.00 C
438
+ ATOM 437 CB VAL A 57 22.960 0.544 18.465 1.00 0.00 C
439
+ ATOM 438 O VAL A 57 22.745 0.890 21.649 1.00 0.00 O
440
+ ATOM 439 CG1 VAL A 57 23.902 -0.413 19.195 1.00 0.00 C
441
+ ATOM 440 CG2 VAL A 57 22.327 -0.144 17.257 1.00 0.00 C
442
+ ATOM 441 N CYS A 58 22.721 2.935 20.763 1.00 0.00 N
443
+ ATOM 442 CA CYS A 58 23.403 3.595 21.871 1.00 0.00 C
444
+ ATOM 443 C CYS A 58 22.572 3.518 23.146 1.00 0.00 C
445
+ ATOM 444 CB CYS A 58 23.693 5.055 21.527 1.00 0.00 C
446
+ ATOM 445 O CYS A 58 23.061 3.842 24.231 1.00 0.00 O
447
+ ATOM 446 SG CYS A 58 25.033 5.270 20.335 1.00 0.00 S
448
+ ATOM 447 N SER A 59 21.377 3.089 23.116 1.00 0.00 N
449
+ ATOM 448 CA SER A 59 20.533 2.932 24.296 1.00 0.00 C
450
+ ATOM 449 C SER A 59 20.164 1.470 24.520 1.00 0.00 C
451
+ ATOM 450 CB SER A 59 19.262 3.773 24.162 1.00 0.00 C
452
+ ATOM 451 O SER A 59 19.186 1.170 25.209 1.00 0.00 O
453
+ ATOM 452 OG SER A 59 19.582 5.135 23.937 1.00 0.00 O
454
+ ATOM 453 N GLN A 60 20.898 0.576 23.909 1.00 0.00 N
455
+ ATOM 454 CA GLN A 60 20.567 -0.839 24.030 1.00 0.00 C
456
+ ATOM 455 C GLN A 60 21.496 -1.538 25.019 1.00 0.00 C
457
+ ATOM 456 CB GLN A 60 20.639 -1.528 22.666 1.00 0.00 C
458
+ ATOM 457 O GLN A 60 21.669 -1.078 26.148 1.00 0.00 O
459
+ ATOM 458 CG GLN A 60 19.614 -1.013 21.664 1.00 0.00 C
460
+ ATOM 459 CD GLN A 60 19.639 -1.778 20.353 1.00 0.00 C
461
+ ATOM 460 NE2 GLN A 60 19.048 -1.195 19.316 1.00 0.00 N
462
+ ATOM 461 OE1 GLN A 60 20.187 -2.882 20.274 1.00 0.00 O
463
+ ATOM 462 N LYS A 61 22.074 -2.734 24.620 1.00 0.00 N
464
+ ATOM 463 CA LYS A 61 22.869 -3.523 25.556 1.00 0.00 C
465
+ ATOM 464 C LYS A 61 24.276 -2.949 25.701 1.00 0.00 C
466
+ ATOM 465 CB LYS A 61 22.943 -4.982 25.101 1.00 0.00 C
467
+ ATOM 466 O LYS A 61 25.066 -2.982 24.756 1.00 0.00 O
468
+ ATOM 467 CG LYS A 61 23.688 -5.894 26.066 1.00 0.00 C
469
+ ATOM 468 CD LYS A 61 23.779 -7.317 25.530 1.00 0.00 C
470
+ ATOM 469 CE LYS A 61 24.616 -8.205 26.441 1.00 0.00 C
471
+ ATOM 470 NZ LYS A 61 24.765 -9.584 25.887 1.00 0.00 N
472
+ ATOM 471 N ASN A 62 24.560 -2.453 26.900 1.00 0.00 N
473
+ ATOM 472 CA ASN A 62 25.903 -1.961 27.192 1.00 0.00 C
474
+ ATOM 473 C ASN A 62 26.904 -3.107 27.316 1.00 0.00 C
475
+ ATOM 474 CB ASN A 62 25.900 -1.118 28.468 1.00 0.00 C
476
+ ATOM 475 O ASN A 62 26.663 -4.070 28.045 1.00 0.00 O
477
+ ATOM 476 CG ASN A 62 27.241 -0.468 28.742 1.00 0.00 C
478
+ ATOM 477 ND2 ASN A 62 27.652 0.437 27.861 1.00 0.00 N
479
+ ATOM 478 OD1 ASN A 62 27.903 -0.776 29.737 1.00 0.00 O
480
+ ATOM 479 N VAL A 63 28.083 -3.028 26.594 1.00 0.00 N
481
+ ATOM 480 CA VAL A 63 29.129 -4.044 26.592 1.00 0.00 C
482
+ ATOM 481 C VAL A 63 30.500 -3.375 26.653 1.00 0.00 C
483
+ ATOM 482 CB VAL A 63 29.036 -4.954 25.346 1.00 0.00 C
484
+ ATOM 483 O VAL A 63 30.628 -2.179 26.378 1.00 0.00 O
485
+ ATOM 484 CG1 VAL A 63 27.701 -5.696 25.320 1.00 0.00 C
486
+ ATOM 485 CG2 VAL A 63 29.220 -4.132 24.072 1.00 0.00 C
487
+ ATOM 486 N ALA A 64 31.512 -4.145 27.036 1.00 0.00 N
488
+ ATOM 487 CA ALA A 64 32.879 -3.632 27.029 1.00 0.00 C
489
+ ATOM 488 C ALA A 64 33.419 -3.528 25.605 1.00 0.00 C
490
+ ATOM 489 CB ALA A 64 33.787 -4.523 27.875 1.00 0.00 C
491
+ ATOM 490 O ALA A 64 33.251 -4.449 24.802 1.00 0.00 O
492
+ ATOM 491 N CYS A 65 34.010 -2.340 25.320 1.00 0.00 N
493
+ ATOM 492 CA CYS A 65 34.667 -2.177 24.027 1.00 0.00 C
494
+ ATOM 493 C CYS A 65 35.896 -3.071 23.924 1.00 0.00 C
495
+ ATOM 494 CB CYS A 65 35.066 -0.718 23.807 1.00 0.00 C
496
+ ATOM 495 O CYS A 65 36.426 -3.525 24.939 1.00 0.00 O
497
+ ATOM 496 SG CYS A 65 33.719 0.453 24.081 1.00 0.00 S
498
+ ATOM 497 N LYS A 66 36.406 -3.362 22.654 1.00 0.00 N
499
+ ATOM 498 CA LYS A 66 37.608 -4.162 22.435 1.00 0.00 C
500
+ ATOM 499 C LYS A 66 38.805 -3.568 23.172 1.00 0.00 C
501
+ ATOM 500 CB LYS A 66 37.915 -4.271 20.941 1.00 0.00 C
502
+ ATOM 501 O LYS A 66 39.684 -4.302 23.628 1.00 0.00 O
503
+ ATOM 502 CG LYS A 66 37.014 -5.245 20.193 1.00 0.00 C
504
+ ATOM 503 CD LYS A 66 37.426 -5.379 18.733 1.00 0.00 C
505
+ ATOM 504 CE LYS A 66 36.537 -6.365 17.989 1.00 0.00 C
506
+ ATOM 505 NZ LYS A 66 36.841 -6.391 16.526 1.00 0.00 N
507
+ ATOM 506 N ASN A 67 38.827 -2.193 23.333 1.00 0.00 N
508
+ ATOM 507 CA ASN A 67 39.950 -1.530 23.987 1.00 0.00 C
509
+ ATOM 508 C ASN A 67 39.727 -1.398 25.490 1.00 0.00 C
510
+ ATOM 509 CB ASN A 67 40.198 -0.154 23.364 1.00 0.00 C
511
+ ATOM 510 O ASN A 67 40.520 -0.762 26.187 1.00 0.00 O
512
+ ATOM 511 CG ASN A 67 39.024 0.788 23.544 1.00 0.00 C
513
+ ATOM 512 ND2 ASN A 67 39.101 1.957 22.920 1.00 0.00 N
514
+ ATOM 513 OD1 ASN A 67 38.056 0.468 24.241 1.00 0.00 O
515
+ ATOM 514 N GLY A 68 38.544 -1.893 25.965 1.00 0.00 N
516
+ ATOM 515 CA GLY A 68 38.289 -1.905 27.397 1.00 0.00 C
517
+ ATOM 516 C GLY A 68 37.412 -0.756 27.856 1.00 0.00 C
518
+ ATOM 517 O GLY A 68 36.979 -0.721 29.010 1.00 0.00 O
519
+ ATOM 518 N GLN A 69 37.118 0.212 26.988 1.00 0.00 N
520
+ ATOM 519 CA GLN A 69 36.211 1.301 27.334 1.00 0.00 C
521
+ ATOM 520 C GLN A 69 34.800 0.781 27.595 1.00 0.00 C
522
+ ATOM 521 CB GLN A 69 36.186 2.352 26.224 1.00 0.00 C
523
+ ATOM 522 O GLN A 69 34.445 -0.315 27.155 1.00 0.00 O
524
+ ATOM 523 CG GLN A 69 37.521 3.054 26.012 1.00 0.00 C
525
+ ATOM 524 CD GLN A 69 37.490 4.034 24.853 1.00 0.00 C
526
+ ATOM 525 NE2 GLN A 69 37.977 5.247 25.091 1.00 0.00 N
527
+ ATOM 526 OE1 GLN A 69 37.034 3.703 23.755 1.00 0.00 O
528
+ ATOM 527 N THR A 70 34.013 1.596 28.299 1.00 0.00 N
529
+ ATOM 528 CA THR A 70 32.716 1.112 28.760 1.00 0.00 C
530
+ ATOM 529 C THR A 70 31.583 1.811 28.016 1.00 0.00 C
531
+ ATOM 530 CB THR A 70 32.547 1.325 30.276 1.00 0.00 C
532
+ ATOM 531 O THR A 70 30.428 1.761 28.444 1.00 0.00 O
533
+ ATOM 532 CG2 THR A 70 33.588 0.536 31.062 1.00 0.00 C
534
+ ATOM 533 OG1 THR A 70 32.694 2.719 30.576 1.00 0.00 O
535
+ ATOM 534 N ASN A 71 31.880 2.502 26.950 1.00 0.00 N
536
+ ATOM 535 CA ASN A 71 30.838 3.238 26.241 1.00 0.00 C
537
+ ATOM 536 C ASN A 71 30.423 2.527 24.957 1.00 0.00 C
538
+ ATOM 537 CB ASN A 71 31.304 4.663 25.932 1.00 0.00 C
539
+ ATOM 538 O ASN A 71 30.035 3.172 23.983 1.00 0.00 O
540
+ ATOM 539 CG ASN A 71 32.497 4.697 24.998 1.00 0.00 C
541
+ ATOM 540 ND2 ASN A 71 32.584 5.743 24.185 1.00 0.00 N
542
+ ATOM 541 OD1 ASN A 71 33.335 3.791 25.006 1.00 0.00 O
543
+ ATOM 542 N CYS A 72 30.523 1.186 24.962 1.00 0.00 N
544
+ ATOM 543 CA CYS A 72 30.104 0.425 23.789 1.00 0.00 C
545
+ ATOM 544 C CYS A 72 28.752 -0.237 24.023 1.00 0.00 C
546
+ ATOM 545 CB CYS A 72 31.148 -0.635 23.437 1.00 0.00 C
547
+ ATOM 546 O CYS A 72 28.434 -0.630 25.147 1.00 0.00 O
548
+ ATOM 547 SG CYS A 72 32.583 0.022 22.559 1.00 0.00 S
549
+ ATOM 548 N TYR A 73 27.979 -0.298 22.969 1.00 0.00 N
550
+ ATOM 549 CA TYR A 73 26.632 -0.857 23.005 1.00 0.00 C
551
+ ATOM 550 C TYR A 73 26.415 -1.831 21.854 1.00 0.00 C
552
+ ATOM 551 CB TYR A 73 25.584 0.259 22.950 1.00 0.00 C
553
+ ATOM 552 O TYR A 73 26.853 -1.581 20.728 1.00 0.00 O
554
+ ATOM 553 CG TYR A 73 25.693 1.250 24.083 1.00 0.00 C
555
+ ATOM 554 CD1 TYR A 73 24.876 1.146 25.206 1.00 0.00 C
556
+ ATOM 555 CD2 TYR A 73 26.613 2.292 24.033 1.00 0.00 C
557
+ ATOM 556 CE1 TYR A 73 24.970 2.059 26.252 1.00 0.00 C
558
+ ATOM 557 CE2 TYR A 73 26.717 3.210 25.073 1.00 0.00 C
559
+ ATOM 558 OH TYR A 73 25.992 3.991 27.208 1.00 0.00 O
560
+ ATOM 559 CZ TYR A 73 25.893 3.085 26.176 1.00 0.00 C
561
+ ATOM 560 N GLN A 74 25.761 -2.908 22.150 1.00 0.00 N
562
+ ATOM 561 CA GLN A 74 25.432 -3.950 21.183 1.00 0.00 C
563
+ ATOM 562 C GLN A 74 23.957 -3.897 20.797 1.00 0.00 C
564
+ ATOM 563 CB GLN A 74 25.781 -5.330 21.741 1.00 0.00 C
565
+ ATOM 564 O GLN A 74 23.088 -3.763 21.662 1.00 0.00 O
566
+ ATOM 565 CG GLN A 74 25.419 -6.479 20.810 1.00 0.00 C
567
+ ATOM 566 CD GLN A 74 25.764 -7.837 21.390 1.00 0.00 C
568
+ ATOM 567 NE2 GLN A 74 25.105 -8.880 20.896 1.00 0.00 N
569
+ ATOM 568 OE1 GLN A 74 26.618 -7.949 22.276 1.00 0.00 O
570
+ ATOM 569 N SER A 75 23.687 -4.005 19.531 1.00 0.00 N
571
+ ATOM 570 CA SER A 75 22.307 -4.009 19.053 1.00 0.00 C
572
+ ATOM 571 C SER A 75 21.552 -5.233 19.557 1.00 0.00 C
573
+ ATOM 572 CB SER A 75 22.268 -3.968 17.526 1.00 0.00 C
574
+ ATOM 573 O SER A 75 22.132 -6.311 19.703 1.00 0.00 O
575
+ ATOM 574 OG SER A 75 22.861 -5.133 16.976 1.00 0.00 O
576
+ ATOM 575 N TYR A 76 20.261 -5.050 19.859 1.00 0.00 N
577
+ ATOM 576 CA TYR A 76 19.405 -6.150 20.289 1.00 0.00 C
578
+ ATOM 577 C TYR A 76 19.113 -7.099 19.133 1.00 0.00 C
579
+ ATOM 578 CB TYR A 76 18.093 -5.615 20.870 1.00 0.00 C
580
+ ATOM 579 O TYR A 76 19.035 -8.315 19.324 1.00 0.00 O
581
+ ATOM 580 CG TYR A 76 18.231 -5.049 22.263 1.00 0.00 C
582
+ ATOM 581 CD1 TYR A 76 19.126 -5.604 23.175 1.00 0.00 C
583
+ ATOM 582 CD2 TYR A 76 17.467 -3.960 22.669 1.00 0.00 C
584
+ ATOM 583 CE1 TYR A 76 19.255 -5.087 24.460 1.00 0.00 C
585
+ ATOM 584 CE2 TYR A 76 17.588 -3.435 23.952 1.00 0.00 C
586
+ ATOM 585 OH TYR A 76 18.608 -3.488 26.109 1.00 0.00 O
587
+ ATOM 586 CZ TYR A 76 18.484 -4.004 24.838 1.00 0.00 C
588
+ ATOM 587 N SER A 77 18.954 -6.595 17.958 1.00 0.00 N
589
+ ATOM 588 CA SER A 77 18.665 -7.383 16.764 1.00 0.00 C
590
+ ATOM 589 C SER A 77 19.820 -7.327 15.771 1.00 0.00 C
591
+ ATOM 590 CB SER A 77 17.381 -6.891 16.094 1.00 0.00 C
592
+ ATOM 591 O SER A 77 20.650 -6.417 15.826 1.00 0.00 O
593
+ ATOM 592 OG SER A 77 17.510 -5.537 15.694 1.00 0.00 O
594
+ ATOM 593 N THR A 78 19.870 -8.352 14.946 1.00 0.00 N
595
+ ATOM 594 CA THR A 78 20.875 -8.329 13.891 1.00 0.00 C
596
+ ATOM 595 C THR A 78 20.560 -7.243 12.867 1.00 0.00 C
597
+ ATOM 596 CB THR A 78 20.973 -9.693 13.182 1.00 0.00 C
598
+ ATOM 597 O THR A 78 19.399 -6.865 12.693 1.00 0.00 O
599
+ ATOM 598 CG2 THR A 78 21.353 -10.797 14.164 1.00 0.00 C
600
+ ATOM 599 OG1 THR A 78 19.707 -10.010 12.592 1.00 0.00 O
601
+ ATOM 600 N MET A 79 21.573 -6.751 12.372 1.00 0.00 N
602
+ ATOM 601 CA MET A 79 21.485 -5.741 11.321 1.00 0.00 C
603
+ ATOM 602 C MET A 79 22.192 -6.211 10.054 1.00 0.00 C
604
+ ATOM 603 CB MET A 79 22.088 -4.418 11.795 1.00 0.00 C
605
+ ATOM 604 O MET A 79 23.150 -6.985 10.122 1.00 0.00 O
606
+ ATOM 605 CG MET A 79 21.377 -3.816 12.998 1.00 0.00 C
607
+ ATOM 606 SD MET A 79 22.040 -2.167 13.453 1.00 0.00 S
608
+ ATOM 607 CE MET A 79 20.869 -1.703 14.759 1.00 0.00 C
609
+ ATOM 608 N SER A 80 21.623 -5.810 8.896 1.00 0.00 N
610
+ ATOM 609 CA SER A 80 22.251 -6.127 7.617 1.00 0.00 C
611
+ ATOM 610 C SER A 80 23.542 -5.337 7.424 1.00 0.00 C
612
+ ATOM 611 CB SER A 80 21.291 -5.840 6.462 1.00 0.00 C
613
+ ATOM 612 O SER A 80 23.539 -4.107 7.498 1.00 0.00 O
614
+ ATOM 613 OG SER A 80 21.866 -6.220 5.224 1.00 0.00 O
615
+ ATOM 614 N ILE A 81 24.721 -6.087 7.225 1.00 0.00 N
616
+ ATOM 615 CA ILE A 81 26.010 -5.420 7.088 1.00 0.00 C
617
+ ATOM 616 C ILE A 81 26.790 -6.037 5.929 1.00 0.00 C
618
+ ATOM 617 CB ILE A 81 26.833 -5.505 8.393 1.00 0.00 C
619
+ ATOM 618 O ILE A 81 26.479 -7.146 5.485 1.00 0.00 O
620
+ ATOM 619 CG1 ILE A 81 27.141 -6.967 8.735 1.00 0.00 C
621
+ ATOM 620 CG2 ILE A 81 26.093 -4.817 9.544 1.00 0.00 C
622
+ ATOM 621 CD1 ILE A 81 28.265 -7.143 9.747 1.00 0.00 C
623
+ ATOM 622 N THR A 82 27.720 -5.310 5.421 1.00 0.00 N
624
+ ATOM 623 CA THR A 82 28.745 -5.810 4.511 1.00 0.00 C
625
+ ATOM 624 C THR A 82 30.138 -5.593 5.095 1.00 0.00 C
626
+ ATOM 625 CB THR A 82 28.650 -5.129 3.134 1.00 0.00 C
627
+ ATOM 626 O THR A 82 30.513 -4.463 5.416 1.00 0.00 O
628
+ ATOM 627 CG2 THR A 82 29.743 -5.632 2.196 1.00 0.00 C
629
+ ATOM 628 OG1 THR A 82 27.370 -5.413 2.554 1.00 0.00 O
630
+ ATOM 629 N ASP A 83 30.880 -6.661 5.302 1.00 0.00 N
631
+ ATOM 630 CA ASP A 83 32.280 -6.609 5.712 1.00 0.00 C
632
+ ATOM 631 C ASP A 83 33.206 -6.554 4.498 1.00 0.00 C
633
+ ATOM 632 CB ASP A 83 32.630 -7.815 6.586 1.00 0.00 C
634
+ ATOM 633 O ASP A 83 33.092 -7.377 3.587 1.00 0.00 O
635
+ ATOM 634 CG ASP A 83 32.039 -7.727 7.981 1.00 0.00 C
636
+ ATOM 635 OD1 ASP A 83 32.050 -6.631 8.581 1.00 0.00 O
637
+ ATOM 636 OD2 ASP A 83 31.561 -8.766 8.488 1.00 0.00 O
638
+ ATOM 637 N CYS A 84 33.951 -5.559 4.470 1.00 0.00 N
639
+ ATOM 638 CA CYS A 84 34.983 -5.382 3.454 1.00 0.00 C
640
+ ATOM 639 C CYS A 84 36.363 -5.695 4.020 1.00 0.00 C
641
+ ATOM 640 CB CYS A 84 34.958 -3.953 2.909 1.00 0.00 C
642
+ ATOM 641 O CYS A 84 36.835 -5.013 4.932 1.00 0.00 O
643
+ ATOM 642 SG CYS A 84 33.395 -3.501 2.126 1.00 0.00 S
644
+ ATOM 643 N ARG A 85 37.002 -6.684 3.488 1.00 0.00 N
645
+ ATOM 644 CA ARG A 85 38.332 -7.077 3.942 1.00 0.00 C
646
+ ATOM 645 C ARG A 85 39.330 -7.061 2.790 1.00 0.00 C
647
+ ATOM 646 CB ARG A 85 38.292 -8.466 4.582 1.00 0.00 C
648
+ ATOM 647 O ARG A 85 39.081 -7.649 1.735 1.00 0.00 O
649
+ ATOM 648 CG ARG A 85 39.625 -8.915 5.160 1.00 0.00 C
650
+ ATOM 649 CD ARG A 85 39.504 -10.247 5.887 1.00 0.00 C
651
+ ATOM 650 NE ARG A 85 38.720 -10.123 7.113 1.00 0.00 N
652
+ ATOM 651 NH1 ARG A 85 40.547 -9.822 8.495 1.00 0.00 N
653
+ ATOM 652 NH2 ARG A 85 38.429 -9.825 9.371 1.00 0.00 N
654
+ ATOM 653 CZ ARG A 85 39.234 -9.924 8.324 1.00 0.00 C
655
+ ATOM 654 N GLU A 86 40.397 -6.405 3.044 1.00 0.00 N
656
+ ATOM 655 CA GLU A 86 41.463 -6.336 2.048 1.00 0.00 C
657
+ ATOM 656 C GLU A 86 41.966 -7.730 1.681 1.00 0.00 C
658
+ ATOM 657 CB GLU A 86 42.622 -5.477 2.560 1.00 0.00 C
659
+ ATOM 658 O GLU A 86 42.169 -8.573 2.557 1.00 0.00 O
660
+ ATOM 659 CG GLU A 86 43.689 -5.196 1.511 1.00 0.00 C
661
+ ATOM 660 CD GLU A 86 44.854 -4.379 2.045 1.00 0.00 C
662
+ ATOM 661 OE1 GLU A 86 45.009 -4.278 3.283 1.00 0.00 O
663
+ ATOM 662 OE2 GLU A 86 45.619 -3.833 1.218 1.00 0.00 O
664
+ ATOM 663 N THR A 87 42.108 -7.965 0.359 1.00 0.00 N
665
+ ATOM 664 CA THR A 87 42.552 -9.263 -0.135 1.00 0.00 C
666
+ ATOM 665 C THR A 87 44.074 -9.312 -0.236 1.00 0.00 C
667
+ ATOM 666 CB THR A 87 41.934 -9.579 -1.510 1.00 0.00 C
668
+ ATOM 667 O THR A 87 44.739 -8.276 -0.175 1.00 0.00 O
669
+ ATOM 668 CG2 THR A 87 40.418 -9.415 -1.482 1.00 0.00 C
670
+ ATOM 669 OG1 THR A 87 42.481 -8.687 -2.490 1.00 0.00 O
671
+ ATOM 670 N GLY A 88 44.616 -10.594 -0.377 1.00 0.00 N
672
+ ATOM 671 CA GLY A 88 46.047 -10.795 -0.542 1.00 0.00 C
673
+ ATOM 672 C GLY A 88 46.598 -10.150 -1.799 1.00 0.00 C
674
+ ATOM 673 O GLY A 88 47.799 -9.887 -1.892 1.00 0.00 O
675
+ ATOM 674 N SER A 89 45.763 -9.867 -2.743 1.00 0.00 N
676
+ ATOM 675 CA SER A 89 46.192 -9.295 -4.015 1.00 0.00 C
677
+ ATOM 676 C SER A 89 46.157 -7.770 -3.975 1.00 0.00 C
678
+ ATOM 677 CB SER A 89 45.310 -9.803 -5.156 1.00 0.00 C
679
+ ATOM 678 O SER A 89 46.497 -7.111 -4.960 1.00 0.00 O
680
+ ATOM 679 OG SER A 89 43.963 -9.408 -4.966 1.00 0.00 O
681
+ ATOM 680 N SER A 90 45.848 -7.187 -2.916 1.00 0.00 N
682
+ ATOM 681 CA SER A 90 45.718 -5.740 -2.782 1.00 0.00 C
683
+ ATOM 682 C SER A 90 47.084 -5.061 -2.770 1.00 0.00 C
684
+ ATOM 683 CB SER A 90 44.952 -5.386 -1.508 1.00 0.00 C
685
+ ATOM 684 O SER A 90 47.989 -5.489 -2.051 1.00 0.00 O
686
+ ATOM 685 OG SER A 90 44.723 -3.990 -1.431 1.00 0.00 O
687
+ ATOM 686 N LYS A 91 47.200 -4.000 -3.529 1.00 0.00 N
688
+ ATOM 687 CA LYS A 91 48.360 -3.117 -3.590 1.00 0.00 C
689
+ ATOM 688 C LYS A 91 47.936 -1.661 -3.761 1.00 0.00 C
690
+ ATOM 689 CB LYS A 91 49.290 -3.529 -4.732 1.00 0.00 C
691
+ ATOM 690 O LYS A 91 47.266 -1.314 -4.735 1.00 0.00 O
692
+ ATOM 691 CG LYS A 91 50.655 -2.859 -4.693 1.00 0.00 C
693
+ ATOM 692 CD LYS A 91 51.579 -3.408 -5.772 1.00 0.00 C
694
+ ATOM 693 CE LYS A 91 52.939 -2.725 -5.745 1.00 0.00 C
695
+ ATOM 694 NZ LYS A 91 53.871 -3.307 -6.756 1.00 0.00 N
696
+ ATOM 695 N TYR A 92 48.429 -0.838 -2.856 1.00 0.00 N
697
+ ATOM 696 CA TYR A 92 48.106 0.578 -2.993 1.00 0.00 C
698
+ ATOM 697 C TYR A 92 48.727 1.160 -4.256 1.00 0.00 C
699
+ ATOM 698 CB TYR A 92 48.587 1.360 -1.766 1.00 0.00 C
700
+ ATOM 699 O TYR A 92 49.903 0.922 -4.543 1.00 0.00 O
701
+ ATOM 700 CG TYR A 92 48.278 2.836 -1.828 1.00 0.00 C
702
+ ATOM 701 CD1 TYR A 92 47.019 3.320 -1.480 1.00 0.00 C
703
+ ATOM 702 CD2 TYR A 92 49.244 3.750 -2.237 1.00 0.00 C
704
+ ATOM 703 CE1 TYR A 92 46.730 4.679 -1.538 1.00 0.00 C
705
+ ATOM 704 CE2 TYR A 92 48.965 5.111 -2.298 1.00 0.00 C
706
+ ATOM 705 OH TYR A 92 47.426 6.912 -2.006 1.00 0.00 O
707
+ ATOM 706 CZ TYR A 92 47.708 5.566 -1.947 1.00 0.00 C
708
+ ATOM 707 N PRO A 93 47.968 1.913 -4.957 1.00 0.00 N
709
+ ATOM 708 CA PRO A 93 46.644 2.479 -4.690 1.00 0.00 C
710
+ ATOM 709 C PRO A 93 45.512 1.623 -5.252 1.00 0.00 C
711
+ ATOM 710 CB PRO A 93 46.697 3.842 -5.386 1.00 0.00 C
712
+ ATOM 711 O PRO A 93 44.355 2.053 -5.264 1.00 0.00 O
713
+ ATOM 712 CG PRO A 93 47.578 3.629 -6.575 1.00 0.00 C
714
+ ATOM 713 CD PRO A 93 48.657 2.654 -6.201 1.00 0.00 C
715
+ ATOM 714 N ASN A 94 45.835 0.429 -5.812 1.00 0.00 N
716
+ ATOM 715 CA ASN A 94 44.821 -0.492 -6.313 1.00 0.00 C
717
+ ATOM 716 C ASN A 94 44.341 -1.446 -5.222 1.00 0.00 C
718
+ ATOM 717 CB ASN A 94 45.354 -1.281 -7.510 1.00 0.00 C
719
+ ATOM 718 O ASN A 94 44.710 -2.621 -5.213 1.00 0.00 O
720
+ ATOM 719 CG ASN A 94 45.773 -0.385 -8.659 1.00 0.00 C
721
+ ATOM 720 ND2 ASN A 94 46.903 -0.704 -9.279 1.00 0.00 N
722
+ ATOM 721 OD1 ASN A 94 45.086 0.586 -8.988 1.00 0.00 O
723
+ ATOM 722 N CYS A 95 43.552 -0.940 -4.359 1.00 0.00 N
724
+ ATOM 723 CA CYS A 95 43.058 -1.709 -3.222 1.00 0.00 C
725
+ ATOM 724 C CYS A 95 41.960 -2.675 -3.653 1.00 0.00 C
726
+ ATOM 725 CB CYS A 95 42.529 -0.777 -2.133 1.00 0.00 C
727
+ ATOM 726 O CYS A 95 41.068 -2.306 -4.419 1.00 0.00 O
728
+ ATOM 727 SG CYS A 95 43.731 0.457 -1.585 1.00 0.00 S
729
+ ATOM 728 N ALA A 96 42.045 -3.931 -3.300 1.00 0.00 N
730
+ ATOM 729 CA ALA A 96 41.079 -4.983 -3.607 1.00 0.00 C
731
+ ATOM 730 C ALA A 96 40.489 -5.574 -2.331 1.00 0.00 C
732
+ ATOM 731 CB ALA A 96 41.734 -6.078 -4.444 1.00 0.00 C
733
+ ATOM 732 O ALA A 96 41.220 -5.888 -1.389 1.00 0.00 O
734
+ ATOM 733 N TYR A 97 39.169 -5.731 -2.353 1.00 0.00 N
735
+ ATOM 734 CA TYR A 97 38.495 -6.154 -1.131 1.00 0.00 C
736
+ ATOM 735 C TYR A 97 37.534 -7.304 -1.409 1.00 0.00 C
737
+ ATOM 736 CB TYR A 97 37.738 -4.983 -0.500 1.00 0.00 C
738
+ ATOM 737 O TYR A 97 36.874 -7.332 -2.451 1.00 0.00 O
739
+ ATOM 738 CG TYR A 97 38.634 -3.861 -0.035 1.00 0.00 C
740
+ ATOM 739 CD1 TYR A 97 39.141 -3.842 1.263 1.00 0.00 C
741
+ ATOM 740 CD2 TYR A 97 38.975 -2.819 -0.890 1.00 0.00 C
742
+ ATOM 741 CE1 TYR A 97 39.966 -2.809 1.696 1.00 0.00 C
743
+ ATOM 742 CE2 TYR A 97 39.799 -1.782 -0.467 1.00 0.00 C
744
+ ATOM 743 OH TYR A 97 41.106 -0.760 1.250 1.00 0.00 O
745
+ ATOM 744 CZ TYR A 97 40.290 -1.786 0.825 1.00 0.00 C
746
+ ATOM 745 N LYS A 98 37.492 -8.215 -0.486 1.00 0.00 N
747
+ ATOM 746 CA LYS A 98 36.437 -9.222 -0.427 1.00 0.00 C
748
+ ATOM 747 C LYS A 98 35.165 -8.649 0.191 1.00 0.00 C
749
+ ATOM 748 CB LYS A 98 36.902 -10.442 0.370 1.00 0.00 C
750
+ ATOM 749 O LYS A 98 35.218 -7.974 1.222 1.00 0.00 O
751
+ ATOM 750 CG LYS A 98 35.906 -11.592 0.381 1.00 0.00 C
752
+ ATOM 751 CD LYS A 98 36.436 -12.783 1.168 1.00 0.00 C
753
+ ATOM 752 CE LYS A 98 35.430 -13.926 1.200 1.00 0.00 C
754
+ ATOM 753 NZ LYS A 98 35.926 -15.079 2.009 1.00 0.00 N
755
+ ATOM 754 N THR A 99 34.053 -8.909 -0.453 1.00 0.00 N
756
+ ATOM 755 CA THR A 99 32.735 -8.468 -0.012 1.00 0.00 C
757
+ ATOM 756 C THR A 99 31.982 -9.608 0.667 1.00 0.00 C
758
+ ATOM 757 CB THR A 99 31.903 -7.931 -1.191 1.00 0.00 C
759
+ ATOM 758 O THR A 99 31.757 -10.658 0.062 1.00 0.00 O
760
+ ATOM 759 CG2 THR A 99 30.521 -7.478 -0.728 1.00 0.00 C
761
+ ATOM 760 OG1 THR A 99 32.585 -6.817 -1.781 1.00 0.00 O
762
+ ATOM 761 N THR A 100 31.693 -9.416 1.923 1.00 0.00 N
763
+ ATOM 762 CA THR A 100 30.938 -10.420 2.665 1.00 0.00 C
764
+ ATOM 763 C THR A 100 29.695 -9.802 3.299 1.00 0.00 C
765
+ ATOM 764 CB THR A 100 31.803 -11.075 3.759 1.00 0.00 C
766
+ ATOM 765 O THR A 100 29.801 -8.942 4.177 1.00 0.00 O
767
+ ATOM 766 CG2 THR A 100 31.043 -12.193 4.465 1.00 0.00 C
768
+ ATOM 767 OG1 THR A 100 32.986 -11.620 3.160 1.00 0.00 O
769
+ ATOM 768 N GLN A 101 28.595 -10.235 2.904 1.00 0.00 N
770
+ ATOM 769 CA GLN A 101 27.333 -9.795 3.489 1.00 0.00 C
771
+ ATOM 770 C GLN A 101 26.897 -10.725 4.618 1.00 0.00 C
772
+ ATOM 771 CB GLN A 101 26.242 -9.721 2.420 1.00 0.00 C
773
+ ATOM 772 O GLN A 101 27.086 -11.940 4.537 1.00 0.00 O
774
+ ATOM 773 CG GLN A 101 26.498 -8.666 1.352 1.00 0.00 C
775
+ ATOM 774 CD GLN A 101 25.416 -8.630 0.290 1.00 0.00 C
776
+ ATOM 775 NE2 GLN A 101 25.431 -7.591 -0.538 1.00 0.00 N
777
+ ATOM 776 OE1 GLN A 101 24.573 -9.530 0.214 1.00 0.00 O
778
+ ATOM 777 N ALA A 102 26.295 -10.083 5.605 1.00 0.00 N
779
+ ATOM 778 CA ALA A 102 25.821 -10.878 6.735 1.00 0.00 C
780
+ ATOM 779 C ALA A 102 24.808 -10.099 7.567 1.00 0.00 C
781
+ ATOM 780 CB ALA A 102 26.995 -11.317 7.606 1.00 0.00 C
782
+ ATOM 781 O ALA A 102 24.702 -8.876 7.444 1.00 0.00 O
783
+ ATOM 782 N ASN A 103 24.040 -10.833 8.296 1.00 0.00 N
784
+ ATOM 783 CA ASN A 103 23.223 -10.283 9.373 1.00 0.00 C
785
+ ATOM 784 C ASN A 103 23.836 -10.564 10.741 1.00 0.00 C
786
+ ATOM 785 CB ASN A 103 21.798 -10.838 9.304 1.00 0.00 C
787
+ ATOM 786 O ASN A 103 23.900 -11.718 11.172 1.00 0.00 O
788
+ ATOM 787 CG ASN A 103 21.045 -10.361 8.078 1.00 0.00 C
789
+ ATOM 788 ND2 ASN A 103 20.289 -11.261 7.460 1.00 0.00 N
790
+ ATOM 789 OD1 ASN A 103 21.141 -9.194 7.690 1.00 0.00 O
791
+ ATOM 790 N LYS A 104 24.323 -9.574 11.348 1.00 0.00 N
792
+ ATOM 791 CA LYS A 104 25.015 -9.719 12.625 1.00 0.00 C
793
+ ATOM 792 C LYS A 104 24.599 -8.625 13.604 1.00 0.00 C
794
+ ATOM 793 CB LYS A 104 26.531 -9.687 12.420 1.00 0.00 C
795
+ ATOM 794 O LYS A 104 24.110 -7.571 13.193 1.00 0.00 O
796
+ ATOM 795 CG LYS A 104 27.073 -10.871 11.631 1.00 0.00 C
797
+ ATOM 796 CD LYS A 104 28.596 -10.876 11.608 1.00 0.00 C
798
+ ATOM 797 CE LYS A 104 29.141 -12.123 10.923 1.00 0.00 C
799
+ ATOM 798 NZ LYS A 104 30.633 -12.172 10.971 1.00 0.00 N
800
+ ATOM 799 N HIS A 105 24.787 -8.858 14.869 1.00 0.00 N
801
+ ATOM 800 CA HIS A 105 24.737 -7.770 15.839 1.00 0.00 C
802
+ ATOM 801 C HIS A 105 25.963 -6.869 15.720 1.00 0.00 C
803
+ ATOM 802 CB HIS A 105 24.631 -8.325 17.261 1.00 0.00 C
804
+ ATOM 803 O HIS A 105 27.066 -7.348 15.444 1.00 0.00 O
805
+ ATOM 804 CG HIS A 105 23.413 -9.163 17.488 1.00 0.00 C
806
+ ATOM 805 CD2 HIS A 105 23.236 -10.504 17.439 1.00 0.00 C
807
+ ATOM 806 ND1 HIS A 105 22.186 -8.623 17.807 1.00 0.00 N
808
+ ATOM 807 CE1 HIS A 105 21.305 -9.598 17.945 1.00 0.00 C
809
+ ATOM 808 NE2 HIS A 105 21.915 -10.750 17.727 1.00 0.00 N
810
+ ATOM 809 N ILE A 106 25.761 -5.632 15.905 1.00 0.00 N
811
+ ATOM 810 CA ILE A 106 26.891 -4.713 15.839 1.00 0.00 C
812
+ ATOM 811 C ILE A 106 27.150 -4.114 17.221 1.00 0.00 C
813
+ ATOM 812 CB ILE A 106 26.647 -3.590 14.806 1.00 0.00 C
814
+ ATOM 813 O ILE A 106 26.240 -4.028 18.047 1.00 0.00 O
815
+ ATOM 814 CG1 ILE A 106 25.446 -2.732 15.223 1.00 0.00 C
816
+ ATOM 815 CG2 ILE A 106 26.440 -4.178 13.408 1.00 0.00 C
817
+ ATOM 816 CD1 ILE A 106 25.328 -1.420 14.460 1.00 0.00 C
818
+ ATOM 817 N ILE A 107 28.355 -3.826 17.450 1.00 0.00 N
819
+ ATOM 818 CA ILE A 107 28.803 -3.099 18.633 1.00 0.00 C
820
+ ATOM 819 C ILE A 107 29.402 -1.757 18.217 1.00 0.00 C
821
+ ATOM 820 CB ILE A 107 29.831 -3.918 19.444 1.00 0.00 C
822
+ ATOM 821 O ILE A 107 30.319 -1.709 17.393 1.00 0.00 O
823
+ ATOM 822 CG1 ILE A 107 29.206 -5.232 19.927 1.00 0.00 C
824
+ ATOM 823 CG2 ILE A 107 30.363 -3.098 20.624 1.00 0.00 C
825
+ ATOM 824 CD1 ILE A 107 30.191 -6.170 20.610 1.00 0.00 C
826
+ ATOM 825 N VAL A 108 28.904 -0.636 18.753 1.00 0.00 N
827
+ ATOM 826 CA VAL A 108 29.393 0.704 18.446 1.00 0.00 C
828
+ ATOM 827 C VAL A 108 29.741 1.436 19.740 1.00 0.00 C
829
+ ATOM 828 CB VAL A 108 28.356 1.516 17.638 1.00 0.00 C
830
+ ATOM 829 O VAL A 108 29.151 1.170 20.789 1.00 0.00 O
831
+ ATOM 830 CG1 VAL A 108 28.108 0.870 16.276 1.00 0.00 C
832
+ ATOM 831 CG2 VAL A 108 27.049 1.640 18.420 1.00 0.00 C
833
+ ATOM 832 N ALA A 109 30.711 2.324 19.649 1.00 0.00 N
834
+ ATOM 833 CA ALA A 109 31.021 3.251 20.735 1.00 0.00 C
835
+ ATOM 834 C ALA A 109 30.214 4.539 20.602 1.00 0.00 C
836
+ ATOM 835 CB ALA A 109 32.515 3.563 20.758 1.00 0.00 C
837
+ ATOM 836 O ALA A 109 30.113 5.106 19.512 1.00 0.00 O
838
+ ATOM 837 N CYS A 110 29.599 4.919 21.640 1.00 0.00 N
839
+ ATOM 838 CA CYS A 110 28.702 6.069 21.602 1.00 0.00 C
840
+ ATOM 839 C CYS A 110 29.216 7.191 22.497 1.00 0.00 C
841
+ ATOM 840 CB CYS A 110 27.293 5.663 22.033 1.00 0.00 C
842
+ ATOM 841 O CYS A 110 29.771 6.933 23.566 1.00 0.00 O
843
+ ATOM 842 SG CYS A 110 26.568 4.358 21.017 1.00 0.00 S
844
+ ATOM 843 N GLU A 111 29.123 8.364 22.007 1.00 0.00 N
845
+ ATOM 844 CA GLU A 111 29.589 9.521 22.765 1.00 0.00 C
846
+ ATOM 845 C GLU A 111 28.785 10.770 22.415 1.00 0.00 C
847
+ ATOM 846 CB GLU A 111 31.078 9.766 22.512 1.00 0.00 C
848
+ ATOM 847 O GLU A 111 28.057 10.788 21.421 1.00 0.00 O
849
+ ATOM 848 CG GLU A 111 31.975 8.621 22.960 1.00 0.00 C
850
+ ATOM 849 CD GLU A 111 33.448 8.865 22.673 1.00 0.00 C
851
+ ATOM 850 OE1 GLU A 111 33.814 10.002 22.303 1.00 0.00 O
852
+ ATOM 851 OE2 GLU A 111 34.242 7.908 22.818 1.00 0.00 O
853
+ ATOM 852 N GLY A 112 28.978 11.800 23.216 1.00 0.00 N
854
+ ATOM 853 CA GLY A 112 28.472 13.126 22.897 1.00 0.00 C
855
+ ATOM 854 C GLY A 112 27.040 13.342 23.348 1.00 0.00 C
856
+ ATOM 855 O GLY A 112 26.424 12.445 23.927 1.00 0.00 O
857
+ ATOM 856 N ASN A 113 26.557 14.470 23.196 1.00 0.00 N
858
+ ATOM 857 CA ASN A 113 25.182 14.938 23.321 1.00 0.00 C
859
+ ATOM 858 C ASN A 113 24.672 15.540 22.014 1.00 0.00 C
860
+ ATOM 859 CB ASN A 113 25.064 15.959 24.456 1.00 0.00 C
861
+ ATOM 860 O ASN A 113 25.026 16.667 21.665 1.00 0.00 O
862
+ ATOM 861 CG ASN A 113 23.625 16.289 24.796 1.00 0.00 C
863
+ ATOM 862 ND2 ASN A 113 23.433 17.171 25.773 1.00 0.00 N
864
+ ATOM 863 OD1 ASN A 113 22.691 15.758 24.188 1.00 0.00 O
865
+ ATOM 864 N PRO A 114 23.903 14.884 21.327 1.00 0.00 N
866
+ ATOM 865 CA PRO A 114 23.212 13.627 21.628 1.00 0.00 C
867
+ ATOM 866 C PRO A 114 24.156 12.428 21.659 1.00 0.00 C
868
+ ATOM 867 CB PRO A 114 22.202 13.498 20.485 1.00 0.00 C
869
+ ATOM 868 O PRO A 114 25.276 12.505 21.146 1.00 0.00 O
870
+ ATOM 869 CG PRO A 114 22.841 14.196 19.329 1.00 0.00 C
871
+ ATOM 870 CD PRO A 114 23.660 15.340 19.855 1.00 0.00 C
872
+ ATOM 871 N TYR A 115 23.741 11.466 22.341 1.00 0.00 N
873
+ ATOM 872 CA TYR A 115 24.468 10.214 22.508 1.00 0.00 C
874
+ ATOM 873 C TYR A 115 24.357 9.347 21.259 1.00 0.00 C
875
+ ATOM 874 CB TYR A 115 23.941 9.445 23.724 1.00 0.00 C
876
+ ATOM 875 O TYR A 115 23.317 8.732 21.012 1.00 0.00 O
877
+ ATOM 876 CG TYR A 115 24.885 8.377 24.223 1.00 0.00 C
878
+ ATOM 877 CD1 TYR A 115 26.172 8.701 24.646 1.00 0.00 C
879
+ ATOM 878 CD2 TYR A 115 24.493 7.044 24.270 1.00 0.00 C
880
+ ATOM 879 CE1 TYR A 115 27.046 7.720 25.105 1.00 0.00 C
881
+ ATOM 880 CE2 TYR A 115 25.358 6.055 24.726 1.00 0.00 C
882
+ ATOM 881 OH TYR A 115 27.492 5.428 25.595 1.00 0.00 O
883
+ ATOM 882 CZ TYR A 115 26.631 6.403 25.142 1.00 0.00 C
884
+ ATOM 883 N VAL A 116 25.425 9.407 20.317 1.00 0.00 N
885
+ ATOM 884 CA VAL A 116 25.371 8.827 18.979 1.00 0.00 C
886
+ ATOM 885 C VAL A 116 26.634 8.010 18.718 1.00 0.00 C
887
+ ATOM 886 CB VAL A 116 25.208 9.915 17.895 1.00 0.00 C
888
+ ATOM 887 O VAL A 116 27.655 8.205 19.382 1.00 0.00 O
889
+ ATOM 888 CG1 VAL A 116 23.832 10.573 17.992 1.00 0.00 C
890
+ ATOM 889 CG2 VAL A 116 26.313 10.962 18.019 1.00 0.00 C
891
+ ATOM 890 N PRO A 117 26.531 7.062 17.741 1.00 0.00 N
892
+ ATOM 891 CA PRO A 117 27.703 6.258 17.392 1.00 0.00 C
893
+ ATOM 892 C PRO A 117 28.849 7.098 16.832 1.00 0.00 C
894
+ ATOM 893 CB PRO A 117 27.166 5.292 16.332 1.00 0.00 C
895
+ ATOM 894 O PRO A 117 28.627 7.968 15.987 1.00 0.00 O
896
+ ATOM 895 CG PRO A 117 25.685 5.293 16.531 1.00 0.00 C
897
+ ATOM 896 CD PRO A 117 25.265 6.661 16.985 1.00 0.00 C
898
+ ATOM 897 N VAL A 118 30.128 6.835 17.328 1.00 0.00 N
899
+ ATOM 898 CA VAL A 118 31.300 7.580 16.878 1.00 0.00 C
900
+ ATOM 899 C VAL A 118 32.390 6.608 16.430 1.00 0.00 C
901
+ ATOM 900 CB VAL A 118 31.839 8.512 17.987 1.00 0.00 C
902
+ ATOM 901 O VAL A 118 33.382 7.016 15.821 1.00 0.00 O
903
+ ATOM 902 CG1 VAL A 118 30.823 9.602 18.319 1.00 0.00 C
904
+ ATOM 903 CG2 VAL A 118 32.191 7.705 19.236 1.00 0.00 C
905
+ ATOM 904 N HIS A 119 32.191 5.320 16.693 1.00 0.00 N
906
+ ATOM 905 CA HIS A 119 33.157 4.298 16.301 1.00 0.00 C
907
+ ATOM 906 C HIS A 119 32.489 2.935 16.160 1.00 0.00 C
908
+ ATOM 907 CB HIS A 119 34.298 4.222 17.316 1.00 0.00 C
909
+ ATOM 908 O HIS A 119 31.656 2.558 16.987 1.00 0.00 O
910
+ ATOM 909 CG HIS A 119 35.294 3.147 17.020 1.00 0.00 C
911
+ ATOM 910 CD2 HIS A 119 36.425 3.163 16.276 1.00 0.00 C
912
+ ATOM 911 ND1 HIS A 119 35.175 1.866 17.515 1.00 0.00 N
913
+ ATOM 912 CE1 HIS A 119 36.195 1.139 17.087 1.00 0.00 C
914
+ ATOM 913 NE2 HIS A 119 36.967 1.904 16.334 1.00 0.00 N
915
+ ATOM 914 N PHE A 120 32.822 2.266 15.103 1.00 0.00 N
916
+ ATOM 915 CA PHE A 120 32.404 0.882 14.911 1.00 0.00 C
917
+ ATOM 916 C PHE A 120 33.366 -0.075 15.607 1.00 0.00 C
918
+ ATOM 917 CB PHE A 120 32.318 0.547 13.418 1.00 0.00 C
919
+ ATOM 918 O PHE A 120 34.516 -0.219 15.189 1.00 0.00 O
920
+ ATOM 919 CG PHE A 120 31.552 -0.714 13.123 1.00 0.00 C
921
+ ATOM 920 CD1 PHE A 120 32.140 -1.960 13.303 1.00 0.00 C
922
+ ATOM 921 CD2 PHE A 120 30.242 -0.653 12.665 1.00 0.00 C
923
+ ATOM 922 CE1 PHE A 120 31.432 -3.129 13.030 1.00 0.00 C
924
+ ATOM 923 CE2 PHE A 120 29.529 -1.816 12.390 1.00 0.00 C
925
+ ATOM 924 CZ PHE A 120 30.126 -3.053 12.572 1.00 0.00 C
926
+ ATOM 925 N ASP A 121 32.874 -0.815 16.608 1.00 0.00 N
927
+ ATOM 926 CA ASP A 121 33.785 -1.607 17.431 1.00 0.00 C
928
+ ATOM 927 C ASP A 121 33.885 -3.040 16.914 1.00 0.00 C
929
+ ATOM 928 CB ASP A 121 33.328 -1.604 18.891 1.00 0.00 C
930
+ ATOM 929 O ASP A 121 34.980 -3.600 16.829 1.00 0.00 O
931
+ ATOM 930 CG ASP A 121 34.394 -2.112 19.845 1.00 0.00 C
932
+ ATOM 931 OD1 ASP A 121 35.468 -1.482 19.953 1.00 0.00 O
933
+ ATOM 932 OD2 ASP A 121 34.159 -3.154 20.495 1.00 0.00 O
934
+ ATOM 933 N ALA A 122 32.718 -3.589 16.594 1.00 0.00 N
935
+ ATOM 934 CA ALA A 122 32.742 -4.967 16.111 1.00 0.00 C
936
+ ATOM 935 C ALA A 122 31.385 -5.374 15.545 1.00 0.00 C
937
+ ATOM 936 CB ALA A 122 33.154 -5.916 17.233 1.00 0.00 C
938
+ ATOM 937 O ALA A 122 30.393 -4.664 15.724 1.00 0.00 O
939
+ ATOM 938 N SER A 123 31.377 -6.404 14.794 1.00 0.00 N
940
+ ATOM 939 CA SER A 123 30.175 -7.156 14.451 1.00 0.00 C
941
+ ATOM 940 C SER A 123 30.241 -8.581 14.992 1.00 0.00 C
942
+ ATOM 941 CB SER A 123 29.976 -7.187 12.934 1.00 0.00 C
943
+ ATOM 942 O SER A 123 31.300 -9.212 14.965 1.00 0.00 O
944
+ ATOM 943 OG SER A 123 31.043 -7.870 12.301 1.00 0.00 O
945
+ ATOM 944 N VAL A 124 29.093 -9.025 15.582 1.00 0.00 N
946
+ ATOM 945 CA VAL A 124 29.093 -10.335 16.223 1.00 0.00 C
947
+ ATOM 946 C VAL A 124 27.840 -11.109 15.819 1.00 0.00 C
948
+ ATOM 947 CB VAL A 124 29.172 -10.216 17.762 1.00 0.00 C
949
+ ATOM 948 O VAL A 124 26.814 -10.511 15.486 1.00 0.00 O
950
+ ATOM 949 CG1 VAL A 124 30.499 -9.591 18.188 1.00 0.00 C
951
+ ATOM 950 CG2 VAL A 124 27.997 -9.396 18.293 1.00 0.00 C
952
+ ATOM 951 OXT VAL A 124 28.482 -12.117 16.022 1.00 0.00 O
953
+ TER 952 VAL A 124
954
+ CONECT 194 642
955
+ CONECT 310 727
956
+ CONECT 446 842
957
+ CONECT 496 547
958
+ CONECT 547 496
959
+ CONECT 642 194
960
+ CONECT 727 310
961
+ CONECT 842 446
962
+ END
1o0f/1o0f_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pb9/1pb9_ligand.mol2 ADDED
@@ -0,0 +1,44 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1pb9_ligand
7
+ 14 14 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 OG 23.4730 41.0430 39.0280 O.2 1 4AX -0.3906
14
+ 2 O 21.9920 38.2960 40.5140 O.3 1 4AX -0.2482
15
+ 3 N 21.3880 41.8590 40.7910 N.4 1 4AX 0.2396
16
+ 4 NXT 23.0850 38.9310 39.7790 N.am 1 4AX -0.1562
17
+ 5 CA 21.4040 40.4890 40.2300 C.3 1 4AX 0.0932
18
+ 6 CB 21.3000 39.3640 41.2040 C.3 1 4AX 0.1388
19
+ 7 C3 22.7620 40.1770 39.6190 C.2 1 4AX 0.2498
20
+ 8 H1 20.4821 42.0478 41.1907 H 1 4AX 0.2016
21
+ 9 H2 21.5770 42.5245 40.0579 H 1 4AX 0.2016
22
+ 10 H3 22.0938 41.9375 41.5063 H 1 4AX 0.2016
23
+ 11 H4 23.9230 38.4884 39.4600 H 1 4AX 0.2221
24
+ 12 H5 20.6006 40.4173 39.4820 H 1 4AX 0.1122
25
+ 13 H6 21.7960 39.6120 42.1540 H 1 4AX 0.0674
26
+ 14 H7 20.2499 39.0994 41.3968 H 1 4AX 0.0674
27
+ @<TRIPOS>BOND
28
+ 1 7 1 2
29
+ 2 4 2 1
30
+ 3 2 6 1
31
+ 4 7 4 am
32
+ 5 7 5 1
33
+ 6 6 5 1
34
+ 7 5 3 1
35
+ 8 3 8 1
36
+ 9 3 9 1
37
+ 10 3 10 1
38
+ 11 4 11 1
39
+ 12 5 12 1
40
+ 13 6 13 1
41
+ 14 6 14 1
42
+ @<TRIPOS>SUBSTRUCTURE
43
+ 1 4AX 1
44
+
1pb9/1pb9_ligand.sdf ADDED
@@ -0,0 +1,34 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1pb9_ligand
2
+ -I-interpret-
3
+
4
+ 14 14 0 0 0 0 0 0 0 0999 V2000
5
+ 23.4730 41.0430 39.0280 O 0 0 0 0 0
6
+ 21.9920 38.2960 40.5140 O 0 0 0 0 0
7
+ 21.3880 41.8590 40.7910 N 0 3 0 0 0
8
+ 23.0850 38.9310 39.7790 N 0 0 0 0 0
9
+ 21.4040 40.4890 40.2300 C 0 0 0 0 0
10
+ 21.3000 39.3640 41.2040 C 0 0 0 0 0
11
+ 22.7620 40.1770 39.6190 C 0 0 0 0 0
12
+ 20.4710 42.0489 41.1952 H 0 0 0 0 0
13
+ 22.1026 41.9372 41.5146 H 0 0 0 0 0
14
+ 21.5794 42.5315 40.0484 H 0 0 0 0 0
15
+ 23.9398 38.4795 39.4536 H 0 0 0 0 0
16
+ 20.5434 40.5249 39.5620 H 0 0 0 0 0
17
+ 21.7318 39.5972 42.1773 H 0 0 0 0 0
18
+ 20.2712 39.1129 41.4620 H 0 0 0 0 0
19
+ 7 1 2 0 0 0
20
+ 4 2 1 0 0 0
21
+ 2 6 1 0 0 0
22
+ 7 4 1 0 0 0
23
+ 7 5 1 0 0 0
24
+ 6 5 1 0 0 0
25
+ 5 3 1 0 0 0
26
+ 3 8 1 0 0 0
27
+ 3 9 1 0 0 0
28
+ 3 10 1 0 0 0
29
+ 4 11 1 0 0 0
30
+ 5 12 1 0 0 0
31
+ 6 13 1 0 0 0
32
+ 6 14 1 0 0 0
33
+ M END
34
+ $$$$
1pb9/1pb9_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pb9/1pb9_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1vjy/1vjy_ligand.mol2 ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1vjy_ligand
7
+ 35 38 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 10.4350 64.4240 4.9820 C.3 1 460 -0.0159
14
+ 2 C2 11.8830 64.6150 4.6530 C.ar 1 460 0.0223
15
+ 3 C3 12.4630 63.9310 3.5640 C.ar 1 460 -0.0343
16
+ 4 C4 13.8400 64.1450 3.2930 C.ar 1 460 -0.0498
17
+ 5 C5 14.6020 65.0260 4.1070 C.ar 1 460 -0.0350
18
+ 6 C6 13.9440 65.6800 5.1860 C.ar 1 460 0.0502
19
+ 7 N7 12.6020 65.4750 5.4500 N.ar 1 460 -0.2953
20
+ 8 C8 14.6390 66.6150 6.0950 C.2 1 460 0.0718
21
+ 9 N9 14.4190 66.5460 7.4360 N.2 1 460 -0.1969
22
+ 10 N10 15.1840 67.5170 7.9720 N.pl3 1 460 -0.2071
23
+ 11 C12 15.8960 68.2180 7.0370 C.2 1 460 0.0742
24
+ 12 C13 15.5820 67.6780 5.7960 C.2 1 460 0.0364
25
+ 13 C14 16.1650 68.1850 4.5400 C.ar 1 460 0.0391
26
+ 14 C15 15.3930 68.3920 3.3680 C.ar 1 460 -0.0266
27
+ 15 C16 16.0420 68.8870 2.2080 C.ar 1 460 -0.0228
28
+ 16 C17 17.4170 69.1720 2.2040 C.ar 1 460 0.0673
29
+ 17 N18 18.0320 69.6550 1.0710 N.ar 1 460 -0.2888
30
+ 18 C19 19.3920 69.9150 1.1360 C.ar 1 460 0.0138
31
+ 19 C20 20.1620 69.7100 2.2950 C.ar 1 460 -0.0292
32
+ 20 C21 19.4980 69.2120 3.4510 C.ar 1 460 -0.0240
33
+ 21 C22 18.1180 68.9310 3.4440 C.ar 1 460 0.0606
34
+ 22 N23 17.5110 68.4510 4.5760 N.ar 1 460 -0.2974
35
+ 23 H1 9.9873 63.7159 4.2691 H 1 460 0.0420
36
+ 24 H2 9.9133 65.3901 4.9156 H 1 460 0.0420
37
+ 25 H3 10.3404 64.0255 6.0029 H 1 460 0.0420
38
+ 26 H4 11.8729 63.2599 2.9505 H 1 460 0.0640
39
+ 27 H5 14.3122 63.6342 2.4616 H 1 460 0.0712
40
+ 28 H6 15.6547 65.1951 3.9115 H 1 460 0.0651
41
+ 29 H7 15.2284 67.7118 8.9824 H 1 460 0.2655
42
+ 30 H8 16.5798 69.0435 7.2294 H 1 460 0.1117
43
+ 31 H9 14.3306 68.1766 3.3592 H 1 460 0.0706
44
+ 32 H10 15.4642 69.0488 1.3052 H 1 460 0.0777
45
+ 33 H11 19.8867 70.2952 0.2495 H 1 460 0.0867
46
+ 34 H12 21.2246 69.9240 2.3073 H 1 460 0.0720
47
+ 35 H13 20.0677 69.0451 4.3580 H 1 460 0.0767
48
+ @<TRIPOS>BOND
49
+ 1 1 2 1
50
+ 2 2 3 ar
51
+ 3 2 7 ar
52
+ 4 3 4 ar
53
+ 5 4 5 ar
54
+ 6 5 6 ar
55
+ 7 6 7 ar
56
+ 8 6 8 1
57
+ 9 8 9 2
58
+ 10 8 12 1
59
+ 11 9 10 1
60
+ 12 10 11 1
61
+ 13 11 12 2
62
+ 14 12 13 1
63
+ 15 13 14 ar
64
+ 16 13 22 ar
65
+ 17 14 15 ar
66
+ 18 15 16 ar
67
+ 19 16 17 ar
68
+ 20 16 21 ar
69
+ 21 17 18 ar
70
+ 22 18 19 ar
71
+ 23 19 20 ar
72
+ 24 20 21 ar
73
+ 25 21 22 ar
74
+ 26 1 23 1
75
+ 27 1 24 1
76
+ 28 1 25 1
77
+ 29 3 26 1
78
+ 30 4 27 1
79
+ 31 5 28 1
80
+ 32 10 29 1
81
+ 33 11 30 1
82
+ 34 14 31 1
83
+ 35 15 32 1
84
+ 36 18 33 1
85
+ 37 19 34 1
86
+ 38 20 35 1
87
+ @<TRIPOS>SUBSTRUCTURE
88
+ 1 460 1
89
+
1vjy/1vjy_ligand.sdf ADDED
@@ -0,0 +1,77 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1vjy_ligand
2
+ -I-interpret-
3
+
4
+ 34 37 0 0 0 0 0 0 0 0999 V2000
5
+ 10.4350 64.4240 4.9820 C 0 0 0 0 0
6
+ 11.8830 64.6150 4.6530 C 0 0 0 0 0
7
+ 12.4630 63.9310 3.5640 C 0 0 0 0 0
8
+ 13.8400 64.1450 3.2930 C 0 0 0 0 0
9
+ 14.6020 65.0260 4.1070 C 0 0 0 0 0
10
+ 13.9440 65.6800 5.1860 C 0 0 0 0 0
11
+ 12.6020 65.4750 5.4500 N 0 0 0 0 0
12
+ 14.6390 66.6150 6.0950 C 0 0 0 0 0
13
+ 14.4190 66.5460 7.4360 N 0 0 0 0 0
14
+ 15.1840 67.5170 7.9720 N 0 0 0 0 0
15
+ 15.8960 68.2180 7.0370 C 0 0 0 0 0
16
+ 15.5820 67.6780 5.7960 C 0 0 0 0 0
17
+ 16.1650 68.1850 4.5400 C 0 0 0 0 0
18
+ 15.3930 68.3920 3.3680 C 0 0 0 0 0
19
+ 16.0420 68.8870 2.2080 C 0 0 0 0 0
20
+ 17.4170 69.1720 2.2040 C 0 0 0 0 0
21
+ 18.0320 69.6550 1.0710 N 0 0 0 0 0
22
+ 19.3920 69.9150 1.1360 C 0 0 0 0 0
23
+ 20.1620 69.7100 2.2950 C 0 0 0 0 0
24
+ 19.4980 69.2120 3.4510 C 0 0 0 0 0
25
+ 18.1180 68.9310 3.4440 C 0 0 0 0 0
26
+ 17.5110 68.4510 4.5760 N 0 0 0 0 0
27
+ 9.8270 64.7277 4.1298 H 0 0 0 0 0
28
+ 10.2501 63.3734 5.2059 H 0 0 0 0 0
29
+ 10.1774 65.0323 5.8490 H 0 0 0 0 0
30
+ 11.8696 63.2561 2.9471 H 0 0 0 0 0
31
+ 14.3148 63.6314 2.4570 H 0 0 0 0 0
32
+ 15.6606 65.1960 3.9104 H 0 0 0 0 0
33
+ 16.5804 69.0442 7.2295 H 0 0 0 0 0
34
+ 14.3248 68.1755 3.3591 H 0 0 0 0 0
35
+ 15.4610 69.0497 1.3002 H 0 0 0 0 0
36
+ 19.8894 70.2973 0.2446 H 0 0 0 0 0
37
+ 21.2305 69.9251 2.3074 H 0 0 0 0 0
38
+ 20.0708 69.0441 4.3630 H 0 0 0 0 0
39
+ 1 2 1 0 0 0
40
+ 2 3 4 0 0 0
41
+ 2 7 4 0 0 0
42
+ 3 4 4 0 0 0
43
+ 4 5 4 0 0 0
44
+ 5 6 4 0 0 0
45
+ 6 7 4 0 0 0
46
+ 6 8 1 0 0 0
47
+ 8 9 4 0 0 0
48
+ 8 12 4 0 0 0
49
+ 9 10 4 0 0 0
50
+ 10 11 4 0 0 0
51
+ 11 12 4 0 0 0
52
+ 12 13 1 0 0 0
53
+ 13 14 4 0 0 0
54
+ 13 22 4 0 0 0
55
+ 14 15 4 0 0 0
56
+ 15 16 4 0 0 0
57
+ 16 17 4 0 0 0
58
+ 16 21 4 0 0 0
59
+ 17 18 4 0 0 0
60
+ 18 19 4 0 0 0
61
+ 19 20 4 0 0 0
62
+ 20 21 4 0 0 0
63
+ 21 22 4 0 0 0
64
+ 1 23 1 0 0 0
65
+ 1 24 1 0 0 0
66
+ 1 25 1 0 0 0
67
+ 3 26 1 0 0 0
68
+ 4 27 1 0 0 0
69
+ 5 28 1 0 0 0
70
+ 11 29 1 0 0 0
71
+ 14 30 1 0 0 0
72
+ 15 31 1 0 0 0
73
+ 18 32 1 0 0 0
74
+ 19 33 1 0 0 0
75
+ 20 34 1 0 0 0
76
+ M END
77
+ $$$$
1vjy/1vjy_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1vjy/1vjy_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2f3r/2f3r_ligand.mol2 ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2f3r_ligand
7
+ 82 87 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 PE 14.2020 -7.6840 -1.2230 P.3 1 G5P 0.2978
14
+ 2 O1E 13.8690 -7.2200 0.1570 O.co2 1 G5P -0.6127
15
+ 3 O2E 13.5000 -7.1010 -2.3760 O.co2 1 G5P -0.6127
16
+ 4 PD 17.2100 -7.6520 -0.9420 P.3 1 G5P 0.3361
17
+ 5 O1D 17.6200 -6.5760 0.0390 O.co2 1 G5P -0.6079
18
+ 6 O2D 16.9540 -8.9550 -0.2030 O.co2 1 G5P -0.6079
19
+ 7 O3D 15.7660 -7.3290 -1.5520 O.3 1 G5P -0.1265
20
+ 8 PG 18.5650 -7.4250 -3.4220 P.3 1 G5P 0.3367
21
+ 9 O1G 18.3160 -8.5230 -4.4130 O.co2 1 G5P -0.6078
22
+ 10 O2G 19.9520 -6.8950 -3.8200 O.co2 1 G5P -0.6078
23
+ 11 O3G 18.4000 -7.8690 -2.0020 O.3 1 G5P -0.1210
24
+ 12 PB 17.7430 -4.8540 -4.4500 P.3 1 G5P 0.3361
25
+ 13 O1B 18.3830 -3.7780 -3.6270 O.co2 1 G5P -0.6079
26
+ 14 O2B 16.5110 -4.3990 -5.2200 O.co2 1 G5P -0.6079
27
+ 15 O3B 17.5650 -6.1810 -3.7240 O.3 1 G5P -0.1210
28
+ 16 O3A 18.8650 -5.1940 -5.6370 O.3 1 G5P -0.1265
29
+ 17 PA 19.4830 -4.3030 -6.7900 P.3 1 G5P 0.2978
30
+ 18 O1A 18.8650 -2.9460 -6.8310 O.co2 1 G5P -0.6127
31
+ 19 O2A 19.5970 -5.0690 -8.0950 O.co2 1 G5P -0.6127
32
+ 20 O5 20.9960 -4.1650 -6.2820 O.3 1 G5P -0.2476
33
+ 21 C5 21.2140 -3.4880 -5.0790 C.3 1 G5P 0.1128
34
+ 22 C4 22.6290 -3.6400 -4.6250 C.3 1 G5P 0.1189
35
+ 23 O4 23.3470 -2.5580 -5.3140 O.3 1 G5P -0.3363
36
+ 24 C3 22.7020 -3.3920 -3.1120 C.3 1 G5P 0.1150
37
+ 25 O3 23.8630 -4.1650 -2.6140 O.3 1 G5P -0.3864
38
+ 26 C2 22.9350 -1.9150 -3.0410 C.3 1 G5P 0.1387
39
+ 27 O2 23.4540 -1.5510 -1.8130 O.3 1 G5P -0.3836
40
+ 28 C1 23.7960 -1.6510 -4.3340 C.3 1 G5P 0.1992
41
+ 29 N9 23.5490 -0.1970 -4.8760 N.pl3 1 G5P -0.2101
42
+ 30 C8 22.3570 0.2660 -5.3660 C.2 1 G5P 0.0957
43
+ 31 N7 22.4710 1.5550 -5.7490 N.2 1 G5P -0.3235
44
+ 32 C5 23.7910 1.9000 -5.4810 C.2 1 G5P 0.0926
45
+ 33 C6 24.4640 3.1340 -5.6870 C.2 1 G5P 0.2135
46
+ 34 O6 23.9490 4.1610 -6.1610 O.2 1 G5P -0.4091
47
+ 35 N1 25.8230 3.1050 -5.2910 N.am 1 G5P -0.1839
48
+ 36 C2 26.4310 1.9590 -4.7500 C.2 1 G5P 0.2340
49
+ 37 N2 27.7390 2.0290 -4.4020 N.pl3 1 G5P -0.2807
50
+ 38 N3 25.7700 0.7850 -4.5580 N.2 1 G5P -0.2765
51
+ 39 C4 24.4730 0.8320 -4.9440 C.2 1 G5P 0.1159
52
+ 40 AO5 14.2940 -9.2140 -1.3340 O.3 1 G5P -0.2476
53
+ 41 AC5 13.2750 -10.1580 -0.9230 C.3 1 G5P 0.1128
54
+ 42 AC4 13.9290 -11.4470 -0.5540 C.3 1 G5P 0.1189
55
+ 43 AO4 12.9730 -12.4920 -0.4210 O.3 1 G5P -0.3364
56
+ 44 AC1 13.3660 -13.6580 -1.1920 C.3 1 G5P 0.2010
57
+ 45 AC2 14.2150 -13.0910 -2.3240 C.3 1 G5P 0.1385
58
+ 46 AO2 14.9530 -14.1870 -2.8770 O.3 1 G5P -0.3836
59
+ 47 AC3 15.0430 -11.9930 -1.5820 C.3 1 G5P 0.1149
60
+ 48 AO3 16.1080 -12.5190 -0.7250 O.3 1 G5P -0.3864
61
+ 49 AN9 12.2160 -14.4540 -1.7250 N.pl3 1 G5P -0.1919
62
+ 50 AC4 11.8630 -15.7330 -1.2690 C.ar 1 G5P 0.1613
63
+ 51 AN3 12.5050 -16.4700 -0.2610 N.ar 1 G5P -0.2714
64
+ 52 AC2 11.9410 -17.6890 -0.0330 C.ar 1 G5P 0.0533
65
+ 53 AN1 10.8480 -18.1970 -0.7010 N.ar 1 G5P -0.2698
66
+ 54 AC6 10.2230 -17.4690 -1.6930 C.ar 1 G5P 0.1298
67
+ 55 AN6 9.1840 -18.0740 -2.2600 N.pl3 1 G5P -0.3152
68
+ 56 AC5 10.7540 -16.1390 -2.0120 C.ar 1 G5P 0.1045
69
+ 57 AN7 10.4220 -15.1400 -2.9090 N.2 1 G5P -0.2958
70
+ 58 AC8 11.2990 -14.1690 -2.7110 C.2 1 G5P 0.1123
71
+ 59 H1 20.5438 -3.8983 -4.3093 H 1 G5P 0.0648
72
+ 60 H2 20.9959 -2.4196 -5.2234 H 1 G5P 0.0648
73
+ 61 H3 23.0356 -4.6297 -4.8803 H 1 G5P 0.0651
74
+ 62 H4 21.7814 -3.6842 -2.5856 H 1 G5P 0.0648
75
+ 63 H5 23.9464 -4.0400 -1.6760 H 1 G5P 0.2100
76
+ 64 H6 21.9794 -1.3809 -3.1486 H 1 G5P 0.0676
77
+ 65 H7 24.2818 -1.9965 -1.6757 H 1 G5P 0.2101
78
+ 66 H8 24.8646 -1.7999 -4.1199 H 1 G5P 0.0998
79
+ 67 H9 21.4443 -0.3238 -5.4367 H 1 G5P 0.1179
80
+ 68 H10 26.3725 3.9333 -5.4006 H 1 G5P 0.2515
81
+ 69 H11 28.2106 1.2047 -4.0032 H 1 G5P 0.1897
82
+ 70 H12 28.2614 2.9065 -4.5364 H 1 G5P 0.1897
83
+ 71 H13 12.5712 -10.3253 -1.7516 H 1 G5P 0.0648
84
+ 72 H14 12.7307 -9.7586 -0.0546 H 1 G5P 0.0648
85
+ 73 H15 14.4177 -11.2885 0.4186 H 1 G5P 0.0651
86
+ 74 H16 13.9760 -14.3223 -0.5622 H 1 G5P 0.0996
87
+ 75 H17 13.6019 -12.6331 -3.1142 H 1 G5P 0.0676
88
+ 76 H18 15.5016 -14.5702 -2.2027 H 1 G5P 0.2101
89
+ 77 H19 15.4297 -11.2298 -2.2734 H 1 G5P 0.0648
90
+ 78 H20 16.5647 -11.7968 -0.3099 H 1 G5P 0.2100
91
+ 79 H21 12.3879 -18.3091 0.7356 H 1 G5P 0.0996
92
+ 80 H22 8.6594 -17.6016 -3.0100 H 1 G5P 0.1820
93
+ 81 H23 8.9036 -19.0151 -1.9493 H 1 G5P 0.1820
94
+ 82 H24 11.2955 -13.2362 -3.2729 H 1 G5P 0.1349
95
+ @<TRIPOS>BOND
96
+ 1 1 2 ar
97
+ 2 1 3 ar
98
+ 3 7 1 1
99
+ 4 1 40 1
100
+ 5 4 5 ar
101
+ 6 4 6 ar
102
+ 7 4 7 1
103
+ 8 11 4 1
104
+ 9 8 9 ar
105
+ 10 8 10 ar
106
+ 11 8 11 1
107
+ 12 15 8 1
108
+ 13 12 13 ar
109
+ 14 12 14 ar
110
+ 15 12 15 1
111
+ 16 12 16 1
112
+ 17 16 17 1
113
+ 18 17 18 ar
114
+ 19 17 19 ar
115
+ 20 17 20 1
116
+ 21 20 21 1
117
+ 22 21 22 1
118
+ 23 22 23 1
119
+ 24 22 24 1
120
+ 25 23 28 1
121
+ 26 24 25 1
122
+ 27 24 26 1
123
+ 28 26 27 1
124
+ 29 26 28 1
125
+ 30 28 29 1
126
+ 31 29 30 1
127
+ 32 29 39 1
128
+ 33 30 31 2
129
+ 34 31 32 1
130
+ 35 32 33 1
131
+ 36 32 39 2
132
+ 37 33 34 2
133
+ 38 33 35 am
134
+ 39 35 36 am
135
+ 40 36 37 1
136
+ 41 36 38 2
137
+ 42 38 39 1
138
+ 43 40 41 1
139
+ 44 41 42 1
140
+ 45 42 43 1
141
+ 46 42 47 1
142
+ 47 43 44 1
143
+ 48 44 45 1
144
+ 49 44 49 1
145
+ 50 45 46 1
146
+ 51 45 47 1
147
+ 52 47 48 1
148
+ 53 49 50 1
149
+ 54 49 58 1
150
+ 55 50 51 ar
151
+ 56 50 56 ar
152
+ 57 51 52 ar
153
+ 58 52 53 ar
154
+ 59 53 54 ar
155
+ 60 54 55 1
156
+ 61 54 56 ar
157
+ 62 56 57 1
158
+ 63 57 58 2
159
+ 64 21 59 1
160
+ 65 21 60 1
161
+ 66 22 61 1
162
+ 67 24 62 1
163
+ 68 25 63 1
164
+ 69 26 64 1
165
+ 70 27 65 1
166
+ 71 28 66 1
167
+ 72 30 67 1
168
+ 73 35 68 1
169
+ 74 37 69 1
170
+ 75 37 70 1
171
+ 76 41 71 1
172
+ 77 41 72 1
173
+ 78 42 73 1
174
+ 79 44 74 1
175
+ 80 45 75 1
176
+ 81 46 76 1
177
+ 82 47 77 1
178
+ 83 48 78 1
179
+ 84 52 79 1
180
+ 85 55 80 1
181
+ 86 55 81 1
182
+ 87 58 82 1
183
+ @<TRIPOS>SUBSTRUCTURE
184
+ 1 G5P 1
185
+
2f3r/2f3r_ligand.sdf ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2f3r_ligand
2
+ -I-interpret-
3
+
4
+ 87 92 0 0 0 0 0 0 0 0999 V2000
5
+ 14.2020 -7.6840 -1.2230 P 0 0 0 0 0
6
+ 13.8690 -7.2200 0.1570 O 0 0 0 0 0
7
+ 13.5000 -7.1010 -2.3760 O 0 0 0 0 0
8
+ 17.2100 -7.6520 -0.9420 P 0 0 0 0 0
9
+ 17.6200 -6.5760 0.0390 O 0 0 0 0 0
10
+ 16.9540 -8.9550 -0.2030 O 0 0 0 0 0
11
+ 15.7660 -7.3290 -1.5520 O 0 0 0 0 0
12
+ 18.5650 -7.4250 -3.4220 P 0 0 0 0 0
13
+ 18.3160 -8.5230 -4.4130 O 0 0 0 0 0
14
+ 19.9520 -6.8950 -3.8200 O 0 0 0 0 0
15
+ 18.4000 -7.8690 -2.0020 O 0 0 0 0 0
16
+ 17.7430 -4.8540 -4.4500 P 0 0 0 0 0
17
+ 18.3830 -3.7780 -3.6270 O 0 0 0 0 0
18
+ 16.5110 -4.3990 -5.2200 O 0 0 0 0 0
19
+ 17.5650 -6.1810 -3.7240 O 0 0 0 0 0
20
+ 18.8650 -5.1940 -5.6370 O 0 0 0 0 0
21
+ 19.4830 -4.3030 -6.7900 P 0 0 0 0 0
22
+ 18.8650 -2.9460 -6.8310 O 0 0 0 0 0
23
+ 19.5970 -5.0690 -8.0950 O 0 0 0 0 0
24
+ 20.9960 -4.1650 -6.2820 O 0 0 0 0 0
25
+ 21.2140 -3.4880 -5.0790 C 0 0 0 0 0
26
+ 22.6290 -3.6400 -4.6250 C 0 0 0 0 0
27
+ 23.3470 -2.5580 -5.3140 O 0 0 0 0 0
28
+ 22.7020 -3.3920 -3.1120 C 0 0 0 0 0
29
+ 23.8630 -4.1650 -2.6140 O 0 0 0 0 0
30
+ 22.9350 -1.9150 -3.0410 C 0 0 0 0 0
31
+ 23.4540 -1.5510 -1.8130 O 0 0 0 0 0
32
+ 23.7960 -1.6510 -4.3340 C 0 0 0 0 0
33
+ 23.5490 -0.1970 -4.8760 N 0 0 0 0 0
34
+ 22.3570 0.2660 -5.3660 C 0 0 0 0 0
35
+ 22.4710 1.5550 -5.7490 N 0 0 0 0 0
36
+ 23.7910 1.9000 -5.4810 C 0 0 0 0 0
37
+ 24.4640 3.1340 -5.6870 C 0 0 0 0 0
38
+ 23.9490 4.1610 -6.1610 O 0 0 0 0 0
39
+ 25.8230 3.1050 -5.2910 N 0 0 0 0 0
40
+ 26.4310 1.9590 -4.7500 C 0 0 0 0 0
41
+ 27.7390 2.0290 -4.4020 N 0 0 0 0 0
42
+ 25.7700 0.7850 -4.5580 N 0 0 0 0 0
43
+ 24.4730 0.8320 -4.9440 C 0 0 0 0 0
44
+ 14.2940 -9.2140 -1.3340 O 0 0 0 0 0
45
+ 13.2750 -10.1580 -0.9230 C 0 0 0 0 0
46
+ 13.9290 -11.4470 -0.5540 C 0 0 0 0 0
47
+ 12.9730 -12.4920 -0.4210 O 0 0 0 0 0
48
+ 13.3660 -13.6580 -1.1920 C 0 0 0 0 0
49
+ 14.2150 -13.0910 -2.3240 C 0 0 0 0 0
50
+ 14.9530 -14.1870 -2.8770 O 0 0 0 0 0
51
+ 15.0430 -11.9930 -1.5820 C 0 0 0 0 0
52
+ 16.1080 -12.5190 -0.7250 O 0 0 0 0 0
53
+ 12.2160 -14.4540 -1.7250 N 0 0 0 0 0
54
+ 11.8630 -15.7330 -1.2690 C 0 0 0 0 0
55
+ 12.5050 -16.4700 -0.2610 N 0 0 0 0 0
56
+ 11.9410 -17.6890 -0.0330 C 0 0 0 0 0
57
+ 10.8480 -18.1970 -0.7010 N 0 0 0 0 0
58
+ 10.2230 -17.4690 -1.6930 C 0 0 0 0 0
59
+ 9.1840 -18.0740 -2.2600 N 0 0 0 0 0
60
+ 10.7540 -16.1390 -2.0120 C 0 0 0 0 0
61
+ 10.4220 -15.1400 -2.9090 N 0 0 0 0 0
62
+ 11.2990 -14.1690 -2.7110 C 0 0 0 0 0
63
+ 14.4104 -7.6943 0.7922 H 0 0 0 0 0
64
+ 16.6945 -9.6325 -0.8317 H 0 0 0 0 0
65
+ 20.2001 -6.1779 -3.2319 H 0 0 0 0 0
66
+ 16.1574 -5.1375 -5.7211 H 0 0 0 0 0
67
+ 20.0092 -5.9202 -7.9302 H 0 0 0 0 0
68
+ 20.5565 -3.9085 -4.3181 H 0 0 0 0 0
69
+ 21.0090 -2.4286 -5.2329 H 0 0 0 0 0
70
+ 23.0360 -4.6289 -4.8359 H 0 0 0 0 0
71
+ 21.8324 -3.6876 -2.5251 H 0 0 0 0 0
72
+ 23.9473 -4.0386 -1.6661 H 0 0 0 0 0
73
+ 22.0528 -1.2752 -3.0647 H 0 0 0 0 0
74
+ 23.5934 -0.6014 -1.7946 H 0 0 0 0 0
75
+ 24.8553 -1.7691 -4.1060 H 0 0 0 0 0
76
+ 21.4434 -0.3243 -5.4368 H 0 0 0 0 0
77
+ 26.3835 3.9498 -5.4028 H 0 0 0 0 0
78
+ 28.2058 1.2130 -4.0061 H 0 0 0 0 0
79
+ 28.2566 2.8976 -4.5360 H 0 0 0 0 0
80
+ 12.5739 -10.3221 -1.7413 H 0 0 0 0 0
81
+ 12.7315 -9.7623 -0.0650 H 0 0 0 0 0
82
+ 14.4254 -11.1989 0.3842 H 0 0 0 0 0
83
+ 13.9000 -14.3704 -0.5631 H 0 0 0 0 0
84
+ 13.7118 -12.6432 -3.1810 H 0 0 0 0 0
85
+ 15.5032 -13.8700 -3.5970 H 0 0 0 0 0
86
+ 15.5107 -11.3089 -2.2901 H 0 0 0 0 0
87
+ 16.8159 -12.8662 -1.2727 H 0 0 0 0 0
88
+ 12.3904 -18.3126 0.7399 H 0 0 0 0 0
89
+ 8.9063 -19.0060 -1.9523 H 0 0 0 0 0
90
+ 8.6644 -17.6062 -3.0027 H 0 0 0 0 0
91
+ 11.2955 -13.2353 -3.2735 H 0 0 0 0 0
92
+ 1 2 1 0 0 0
93
+ 1 3 2 0 0 0
94
+ 7 1 1 0 0 0
95
+ 1 40 1 0 0 0
96
+ 4 5 2 0 0 0
97
+ 4 6 1 0 0 0
98
+ 4 7 1 0 0 0
99
+ 11 4 1 0 0 0
100
+ 8 9 2 0 0 0
101
+ 8 10 1 0 0 0
102
+ 8 11 1 0 0 0
103
+ 15 8 1 0 0 0
104
+ 12 13 2 0 0 0
105
+ 12 14 1 0 0 0
106
+ 12 15 1 0 0 0
107
+ 12 16 1 0 0 0
108
+ 16 17 1 0 0 0
109
+ 17 18 2 0 0 0
110
+ 17 19 1 0 0 0
111
+ 17 20 1 0 0 0
112
+ 20 21 1 0 0 0
113
+ 21 22 1 0 0 0
114
+ 22 23 1 0 0 0
115
+ 22 24 1 0 0 0
116
+ 23 28 1 0 0 0
117
+ 24 25 1 0 0 0
118
+ 24 26 1 0 0 0
119
+ 26 27 1 0 0 0
120
+ 26 28 1 0 0 0
121
+ 28 29 1 0 0 0
122
+ 29 30 4 0 0 0
123
+ 29 39 4 0 0 0
124
+ 30 31 4 0 0 0
125
+ 31 32 4 0 0 0
126
+ 32 33 1 0 0 0
127
+ 32 39 4 0 0 0
128
+ 33 34 2 0 0 0
129
+ 33 35 1 0 0 0
130
+ 35 36 1 0 0 0
131
+ 36 37 1 0 0 0
132
+ 36 38 2 0 0 0
133
+ 38 39 1 0 0 0
134
+ 40 41 1 0 0 0
135
+ 41 42 1 0 0 0
136
+ 42 43 1 0 0 0
137
+ 42 47 1 0 0 0
138
+ 43 44 1 0 0 0
139
+ 44 45 1 0 0 0
140
+ 44 49 1 0 0 0
141
+ 45 46 1 0 0 0
142
+ 45 47 1 0 0 0
143
+ 47 48 1 0 0 0
144
+ 49 50 4 0 0 0
145
+ 49 58 4 0 0 0
146
+ 50 51 4 0 0 0
147
+ 50 56 4 0 0 0
148
+ 51 52 4 0 0 0
149
+ 52 53 4 0 0 0
150
+ 53 54 4 0 0 0
151
+ 54 55 1 0 0 0
152
+ 54 56 4 0 0 0
153
+ 56 57 4 0 0 0
154
+ 57 58 4 0 0 0
155
+ 2 59 1 0 0 0
156
+ 6 60 1 0 0 0
157
+ 10 61 1 0 0 0
158
+ 14 62 1 0 0 0
159
+ 19 63 1 0 0 0
160
+ 21 64 1 0 0 0
161
+ 21 65 1 0 0 0
162
+ 22 66 1 0 0 0
163
+ 24 67 1 0 0 0
164
+ 25 68 1 0 0 0
165
+ 26 69 1 0 0 0
166
+ 27 70 1 0 0 0
167
+ 28 71 1 0 0 0
168
+ 30 72 1 0 0 0
169
+ 35 73 1 0 0 0
170
+ 37 74 1 0 0 0
171
+ 37 75 1 0 0 0
172
+ 41 76 1 0 0 0
173
+ 41 77 1 0 0 0
174
+ 42 78 1 0 0 0
175
+ 44 79 1 0 0 0
176
+ 45 80 1 0 0 0
177
+ 46 81 1 0 0 0
178
+ 47 82 1 0 0 0
179
+ 48 83 1 0 0 0
180
+ 52 84 1 0 0 0
181
+ 55 85 1 0 0 0
182
+ 55 86 1 0 0 0
183
+ 58 87 1 0 0 0
184
+ M END
185
+ $$$$
2f3r/2f3r_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2f3r/2f3r_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2jbp/2jbp_ligand.mol2 ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:56 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2jbp_ligand
7
+ 42 46 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C19 28.9470 62.5480 193.9480 C.ar 1 P4O -0.0238
14
+ 2 C20 28.7840 61.6320 194.9830 C.ar 1 P4O 0.0093
15
+ 3 C25 27.5760 60.9630 195.1600 C.ar 1 P4O -0.0452
16
+ 4 C24 27.4440 60.0330 196.1860 C.ar 1 P4O -0.0553
17
+ 5 C23 28.5200 59.7770 197.0330 C.ar 1 P4O -0.0553
18
+ 6 C22 29.7230 60.4510 196.8600 C.ar 1 P4O -0.0386
19
+ 7 C21 29.8570 61.3790 195.8320 C.ar 1 P4O 0.0478
20
+ 8 N16 31.0220 62.0140 195.6420 N.ar 1 P4O -0.2933
21
+ 9 C17 31.1930 62.8890 194.6650 C.ar 1 P4O 0.0211
22
+ 10 C18 30.1660 63.2000 193.7770 C.ar 1 P4O 0.0268
23
+ 11 C14 30.3550 64.1790 192.8010 C.ar 1 P4O 0.0492
24
+ 12 C13 29.5760 64.2370 191.6460 C.ar 1 P4O -0.0266
25
+ 13 N15 31.3160 65.1000 192.9870 N.ar 1 P4O -0.3026
26
+ 14 C10 31.5540 66.0640 192.1140 C.ar 1 P4O 0.0006
27
+ 15 C11 30.8030 66.1600 190.9470 C.ar 1 P4O -0.0350
28
+ 16 C12 29.7910 65.2390 190.7030 C.ar 1 P4O 0.0079
29
+ 17 C2 28.9580 65.3700 189.5940 C.2 1 P4O 0.0641
30
+ 18 C3 29.1460 66.1820 188.5540 C.2 1 P4O -0.0565
31
+ 19 C4 28.1390 66.0410 187.6940 C.2 1 P4O 0.0410
32
+ 20 C6 27.8180 66.6050 186.4630 C.2 1 P4O 0.1752
33
+ 21 O26 28.4900 67.5190 185.9870 O.2 1 P4O -0.4040
34
+ 22 N7 26.7470 66.1020 185.7140 N.am 1 P4O -0.2898
35
+ 23 C8 25.9140 64.9530 186.1420 C.3 1 P4O 0.0436
36
+ 24 C9 25.9170 64.7510 187.6580 C.3 1 P4O 0.0315
37
+ 25 C5 27.2840 65.1010 188.2450 C.2 1 P4O 0.0718
38
+ 26 N1 27.8200 64.7060 189.3970 N.pl3 1 P4O -0.2706
39
+ 27 H1 28.1238 62.7545 193.2736 H 1 P4O 0.0795
40
+ 28 H2 26.7404 61.1663 194.5000 H 1 P4O 0.0659
41
+ 29 H3 26.5057 59.5085 196.3262 H 1 P4O 0.0643
42
+ 30 H4 28.4185 59.0493 197.8300 H 1 P4O 0.0656
43
+ 31 H5 30.5559 60.2540 197.5252 H 1 P4O 0.0646
44
+ 32 H6 32.1551 63.3756 194.5527 H 1 P4O 0.0884
45
+ 33 H7 28.7995 63.4988 191.4813 H 1 P4O 0.0667
46
+ 34 H8 32.3399 66.7847 192.3090 H 1 P4O 0.0796
47
+ 35 H9 31.0059 66.9489 190.2317 H 1 P4O 0.0653
48
+ 36 H10 29.9918 66.8561 188.4272 H 1 P4O 0.0380
49
+ 37 H11 26.5323 66.5423 184.8422 H 1 P4O 0.1835
50
+ 38 H12 26.3018 64.0408 185.6652 H 1 P4O 0.0546
51
+ 39 H13 24.8790 65.1273 185.8128 H 1 P4O 0.0546
52
+ 40 H14 25.6856 63.6994 187.8830 H 1 P4O 0.0506
53
+ 41 H15 25.1525 65.3996 188.1106 H 1 P4O 0.0506
54
+ 42 H16 27.4201 64.0014 190.0330 H 1 P4O 0.2347
55
+ @<TRIPOS>BOND
56
+ 1 1 2 ar
57
+ 2 1 10 ar
58
+ 3 2 3 ar
59
+ 4 2 7 ar
60
+ 5 3 4 ar
61
+ 6 4 5 ar
62
+ 7 5 6 ar
63
+ 8 6 7 ar
64
+ 9 7 8 ar
65
+ 10 8 9 ar
66
+ 11 9 10 ar
67
+ 12 10 11 1
68
+ 13 11 12 ar
69
+ 14 11 13 ar
70
+ 15 12 16 ar
71
+ 16 13 14 ar
72
+ 17 14 15 ar
73
+ 18 15 16 ar
74
+ 19 16 17 1
75
+ 20 17 18 2
76
+ 21 17 26 1
77
+ 22 18 19 1
78
+ 23 19 20 1
79
+ 24 19 25 2
80
+ 25 20 21 2
81
+ 26 20 22 am
82
+ 27 22 23 1
83
+ 28 23 24 1
84
+ 29 24 25 1
85
+ 30 25 26 1
86
+ 31 1 27 1
87
+ 32 3 28 1
88
+ 33 4 29 1
89
+ 34 5 30 1
90
+ 35 6 31 1
91
+ 36 9 32 1
92
+ 37 12 33 1
93
+ 38 14 34 1
94
+ 39 15 35 1
95
+ 40 18 36 1
96
+ 41 22 37 1
97
+ 42 23 38 1
98
+ 43 23 39 1
99
+ 44 24 40 1
100
+ 45 24 41 1
101
+ 46 26 42 1
102
+ @<TRIPOS>SUBSTRUCTURE
103
+ 1 P4O 1
104
+
2jbp/2jbp_ligand.sdf ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2jbp_ligand
2
+ -I-interpret-
3
+
4
+ 41 45 0 0 0 0 0 0 0 0999 V2000
5
+ 28.9470 62.5480 193.9480 C 0 0 0 0 0
6
+ 28.7840 61.6320 194.9830 C 0 0 0 0 0
7
+ 27.5760 60.9630 195.1600 C 0 0 0 0 0
8
+ 27.4440 60.0330 196.1860 C 0 0 0 0 0
9
+ 28.5200 59.7770 197.0330 C 0 0 0 0 0
10
+ 29.7230 60.4510 196.8600 C 0 0 0 0 0
11
+ 29.8570 61.3790 195.8320 C 0 0 0 0 0
12
+ 31.0220 62.0140 195.6420 N 0 0 0 0 0
13
+ 31.1930 62.8890 194.6650 C 0 0 0 0 0
14
+ 30.1660 63.2000 193.7770 C 0 0 0 0 0
15
+ 30.3550 64.1790 192.8010 C 0 0 0 0 0
16
+ 29.5760 64.2370 191.6460 C 0 0 0 0 0
17
+ 31.3160 65.1000 192.9870 N 0 0 0 0 0
18
+ 31.5540 66.0640 192.1140 C 0 0 0 0 0
19
+ 30.8030 66.1600 190.9470 C 0 0 0 0 0
20
+ 29.7910 65.2390 190.7030 C 0 0 0 0 0
21
+ 28.9580 65.3700 189.5940 C 0 0 0 0 0
22
+ 29.1460 66.1820 188.5540 C 0 0 0 0 0
23
+ 28.1390 66.0410 187.6940 C 0 0 0 0 0
24
+ 27.8180 66.6050 186.4630 C 0 0 0 0 0
25
+ 28.4900 67.5190 185.9870 O 0 0 0 0 0
26
+ 26.7470 66.1020 185.7140 N 0 0 0 0 0
27
+ 25.9140 64.9530 186.1420 C 0 0 0 0 0
28
+ 25.9170 64.7510 187.6580 C 0 0 0 0 0
29
+ 27.2840 65.1010 188.2450 C 0 0 0 0 0
30
+ 27.8200 64.7060 189.3970 N 0 0 0 0 0
31
+ 28.1192 62.7556 193.2699 H 0 0 0 0 0
32
+ 26.7358 61.1674 194.4964 H 0 0 0 0 0
33
+ 26.5006 59.5056 196.3270 H 0 0 0 0 0
34
+ 28.4180 59.0453 197.8344 H 0 0 0 0 0
35
+ 30.5605 60.2529 197.5288 H 0 0 0 0 0
36
+ 32.1605 63.3783 194.5521 H 0 0 0 0 0
37
+ 28.7952 63.4947 191.4804 H 0 0 0 0 0
38
+ 32.3443 66.7887 192.3101 H 0 0 0 0 0
39
+ 31.0071 66.9532 190.2278 H 0 0 0 0 0
40
+ 29.9926 66.8568 188.4270 H 0 0 0 0 0
41
+ 26.5280 66.5511 184.8248 H 0 0 0 0 0
42
+ 26.3258 64.0534 185.6845 H 0 0 0 0 0
43
+ 24.8875 65.1517 185.8337 H 0 0 0 0 0
44
+ 25.6966 63.7059 187.8753 H 0 0 0 0 0
45
+ 25.1646 65.4025 188.1025 H 0 0 0 0 0
46
+ 1 2 4 0 0 0
47
+ 1 10 4 0 0 0
48
+ 2 3 4 0 0 0
49
+ 2 7 4 0 0 0
50
+ 3 4 4 0 0 0
51
+ 4 5 4 0 0 0
52
+ 5 6 4 0 0 0
53
+ 6 7 4 0 0 0
54
+ 7 8 4 0 0 0
55
+ 8 9 4 0 0 0
56
+ 9 10 4 0 0 0
57
+ 10 11 1 0 0 0
58
+ 11 12 4 0 0 0
59
+ 11 13 4 0 0 0
60
+ 12 16 4 0 0 0
61
+ 13 14 4 0 0 0
62
+ 14 15 4 0 0 0
63
+ 15 16 4 0 0 0
64
+ 16 17 1 0 0 0
65
+ 17 18 4 0 0 0
66
+ 17 26 4 0 0 0
67
+ 18 19 4 0 0 0
68
+ 19 20 1 0 0 0
69
+ 19 25 4 0 0 0
70
+ 20 21 2 0 0 0
71
+ 20 22 1 0 0 0
72
+ 22 23 1 0 0 0
73
+ 23 24 1 0 0 0
74
+ 24 25 1 0 0 0
75
+ 25 26 4 0 0 0
76
+ 1 27 1 0 0 0
77
+ 3 28 1 0 0 0
78
+ 4 29 1 0 0 0
79
+ 5 30 1 0 0 0
80
+ 6 31 1 0 0 0
81
+ 9 32 1 0 0 0
82
+ 12 33 1 0 0 0
83
+ 14 34 1 0 0 0
84
+ 15 35 1 0 0 0
85
+ 18 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
+ 24 40 1 0 0 0
90
+ 24 41 1 0 0 0
91
+ M END
92
+ $$$$
2jbp/2jbp_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2jbp/2jbp_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2jkq/2jkq_ligand.mol2 ADDED
@@ -0,0 +1,175 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:58 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2jkq_ligand
7
+ 77 82 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CBJ 15.2250 -3.5540 26.7410 C.3 1 VG8 -0.0316
14
+ 2 CBL 16.0350 -4.8540 27.1440 C.3 1 VG8 -0.0123
15
+ 3 CBN 16.9640 -4.5870 28.3480 C.3 1 VG8 -0.0434
16
+ 4 CBM 17.9690 -3.4470 28.0440 C.3 1 VG8 -0.0123
17
+ 5 CBK 17.3060 -2.3690 27.1230 C.3 1 VG8 -0.0316
18
+ 6 NBI 15.8500 -2.3730 27.4100 N.4 1 VG8 0.2375
19
+ 7 CBH 15.2620 -1.0410 27.0540 C.3 1 VG8 -0.0173
20
+ 8 CBF 14.5800 -1.0050 25.6590 C.3 1 VG8 0.0095
21
+ 9 CBD 13.9790 0.3890 25.4110 C.3 1 VG8 0.0285
22
+ 10 CBG 14.3000 -0.5350 28.1710 C.3 1 VG8 0.0095
23
+ 11 CBE 12.8770 -0.2280 27.6590 C.3 1 VG8 0.0285
24
+ 12 NBC 12.9030 0.6190 26.4170 N.pl3 1 VG8 -0.3165
25
+ 13 CBB 11.8850 1.5970 26.2480 C.ar 1 VG8 0.0398
26
+ 14 CAZ 11.0940 1.9120 27.3500 C.ar 1 VG8 -0.0544
27
+ 15 CAO 10.0730 2.8440 27.2590 C.ar 1 VG8 -0.0496
28
+ 16 CAY 11.6200 2.2470 25.0400 C.ar 1 VG8 0.0100
29
+ 17 CAX 12.3090 2.1150 23.6760 C.3 1 VG8 0.0642
30
+ 18 NAU 11.5450 3.0710 22.8750 N.am 1 VG8 -0.2687
31
+ 19 CAT 11.7750 3.3480 21.4510 C.3 1 VG8 0.0237
32
+ 20 CAM 10.6050 3.6520 23.6130 C.2 1 VG8 0.1949
33
+ 21 OAI 9.8360 4.5000 23.1600 O.2 1 VG8 -0.3947
34
+ 22 CAN 10.6000 3.1930 24.9350 C.ar 1 VG8 0.0665
35
+ 23 CAJ 9.8100 3.4890 26.0560 C.ar 1 VG8 0.0664
36
+ 24 NAE 8.8040 4.3870 26.0220 N.pl3 1 VG8 -0.2592
37
+ 25 C4 7.5110 3.9950 26.0630 C.ar 1 VG8 0.1468
38
+ 26 N3 7.1600 2.8460 26.6750 N.ar 1 VG8 -0.2350
39
+ 27 C5 6.4950 4.7500 25.4790 C.ar 1 VG8 0.0978
40
+ 28 CL5 6.8220 6.2570 24.6740 Cl 1 VG8 -0.0751
41
+ 29 C6 5.1860 4.2720 25.5570 C.ar 1 VG8 0.0147
42
+ 30 N1 4.9090 3.1280 26.1670 N.ar 1 VG8 -0.2692
43
+ 31 C2 5.8860 2.4140 26.7300 C.ar 1 VG8 0.1927
44
+ 32 NAH 5.5760 1.2660 27.3240 N.pl3 1 VG8 -0.2473
45
+ 33 CAL 6.4320 0.5420 28.0550 C.ar 1 VG8 0.0957
46
+ 34 CAP 7.7160 0.2490 27.6040 C.ar 1 VG8 -0.0461
47
+ 35 CAV 8.5860 -0.5070 28.3860 C.ar 1 VG8 -0.0825
48
+ 36 CBA 8.1770 -0.9960 29.6200 C.ar 1 VG8 -0.0822
49
+ 37 CAW 6.8920 -0.7120 30.0690 C.ar 1 VG8 -0.0420
50
+ 38 CAQ 6.0200 0.0500 29.2890 C.ar 1 VG8 0.1151
51
+ 39 OAR 4.7630 0.3210 29.7180 O.3 1 VG8 -0.3251
52
+ 40 CAS 4.3780 -0.6870 30.6870 C.3 1 VG8 0.0570
53
+ 41 H1 14.1792 -3.6536 27.0672 H 1 VG8 0.0814
54
+ 42 H2 15.2576 -3.4212 25.6495 H 1 VG8 0.0814
55
+ 43 H3 16.6439 -5.1767 26.2866 H 1 VG8 0.0317
56
+ 44 H4 15.3245 -5.6506 27.4097 H 1 VG8 0.0317
57
+ 45 H5 17.5236 -5.5054 28.5790 H 1 VG8 0.0269
58
+ 46 H6 16.3518 -4.3024 29.2164 H 1 VG8 0.0269
59
+ 47 H7 18.8500 -3.8660 27.5359 H 1 VG8 0.0317
60
+ 48 H8 18.2797 -2.9759 28.9882 H 1 VG8 0.0317
61
+ 49 H9 17.4813 -2.6186 26.0661 H 1 VG8 0.0814
62
+ 50 H10 17.7291 -1.3772 27.3407 H 1 VG8 0.0814
63
+ 51 H11 15.7240 -2.4940 28.4027 H 1 VG8 0.2036
64
+ 52 H12 16.1016 -0.3318 27.0079 H 1 VG8 0.0852
65
+ 53 H13 13.7803 -1.7594 25.6235 H 1 VG8 0.0339
66
+ 54 H14 15.3263 -1.2249 24.8814 H 1 VG8 0.0339
67
+ 55 H15 13.5565 0.4371 24.3965 H 1 VG8 0.0508
68
+ 56 H16 14.7601 1.1558 25.5196 H 1 VG8 0.0508
69
+ 57 H17 14.7209 0.3844 28.6041 H 1 VG8 0.0339
70
+ 58 H18 14.2313 -1.3091 28.9495 H 1 VG8 0.0339
71
+ 59 H19 12.3236 0.3079 28.4442 H 1 VG8 0.0508
72
+ 60 H20 12.3672 -1.1762 27.4331 H 1 VG8 0.0508
73
+ 61 H21 11.2807 1.4186 28.2970 H 1 VG8 0.0506
74
+ 62 H22 9.4741 3.0722 28.1333 H 1 VG8 0.0463
75
+ 63 H23 12.2200 1.0938 23.2771 H 1 VG8 0.0670
76
+ 64 H24 13.3712 2.3953 23.7326 H 1 VG8 0.0670
77
+ 65 H25 11.0584 4.1073 21.1048 H 1 VG8 0.0487
78
+ 66 H26 11.6384 2.4235 20.8709 H 1 VG8 0.0487
79
+ 67 H27 12.8004 3.7207 21.3109 H 1 VG8 0.0487
80
+ 68 H28 9.0255 5.3912 25.9636 H 1 VG8 0.2153
81
+ 69 H29 4.3819 4.8461 25.1111 H 1 VG8 0.0853
82
+ 70 H30 4.6154 0.9108 27.2147 H 1 VG8 0.2150
83
+ 71 H31 8.0415 0.6123 26.6360 H 1 VG8 0.0503
84
+ 72 H32 9.5883 -0.7150 28.0294 H 1 VG8 0.0494
85
+ 73 H33 8.8509 -1.5914 30.2253 H 1 VG8 0.0492
86
+ 74 H34 6.5645 -1.0853 31.0326 H 1 VG8 0.0507
87
+ 75 H35 3.3586 -0.4807 31.0453 H 1 VG8 0.0573
88
+ 76 H36 5.0766 -0.6649 31.5364 H 1 VG8 0.0573
89
+ 77 H37 4.4066 -1.6799 30.2144 H 1 VG8 0.0573
90
+ @<TRIPOS>BOND
91
+ 1 1 2 1
92
+ 2 1 6 1
93
+ 3 2 3 1
94
+ 4 3 4 1
95
+ 5 4 5 1
96
+ 6 5 6 1
97
+ 7 6 7 1
98
+ 8 7 8 1
99
+ 9 7 10 1
100
+ 10 8 9 1
101
+ 11 9 12 1
102
+ 12 10 11 1
103
+ 13 11 12 1
104
+ 14 12 13 1
105
+ 15 13 14 ar
106
+ 16 13 16 ar
107
+ 17 14 15 ar
108
+ 18 15 23 ar
109
+ 19 16 17 1
110
+ 20 16 22 ar
111
+ 21 17 18 1
112
+ 22 18 19 1
113
+ 23 18 20 am
114
+ 24 20 21 2
115
+ 25 20 22 1
116
+ 26 22 23 ar
117
+ 27 23 24 1
118
+ 28 24 25 1
119
+ 29 25 26 ar
120
+ 30 25 27 ar
121
+ 31 26 31 ar
122
+ 32 27 28 1
123
+ 33 27 29 ar
124
+ 34 29 30 ar
125
+ 35 30 31 ar
126
+ 36 31 32 1
127
+ 37 32 33 1
128
+ 38 33 34 ar
129
+ 39 33 38 ar
130
+ 40 34 35 ar
131
+ 41 35 36 ar
132
+ 42 36 37 ar
133
+ 43 37 38 ar
134
+ 44 38 39 1
135
+ 45 39 40 1
136
+ 46 1 41 1
137
+ 47 1 42 1
138
+ 48 2 43 1
139
+ 49 2 44 1
140
+ 50 3 45 1
141
+ 51 3 46 1
142
+ 52 4 47 1
143
+ 53 4 48 1
144
+ 54 5 49 1
145
+ 55 5 50 1
146
+ 56 6 51 1
147
+ 57 7 52 1
148
+ 58 8 53 1
149
+ 59 8 54 1
150
+ 60 9 55 1
151
+ 61 9 56 1
152
+ 62 10 57 1
153
+ 63 10 58 1
154
+ 64 11 59 1
155
+ 65 11 60 1
156
+ 66 14 61 1
157
+ 67 15 62 1
158
+ 68 17 63 1
159
+ 69 17 64 1
160
+ 70 19 65 1
161
+ 71 19 66 1
162
+ 72 19 67 1
163
+ 73 24 68 1
164
+ 74 29 69 1
165
+ 75 32 70 1
166
+ 76 34 71 1
167
+ 77 35 72 1
168
+ 78 36 73 1
169
+ 79 37 74 1
170
+ 80 40 75 1
171
+ 81 40 76 1
172
+ 82 40 77 1
173
+ @<TRIPOS>SUBSTRUCTURE
174
+ 1 VG8 1
175
+
2jkq/2jkq_ligand.sdf ADDED
@@ -0,0 +1,165 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2jkq_ligand
2
+ -I-interpret-
3
+
4
+ 77 82 0 0 0 0 0 0 0 0999 V2000
5
+ 15.2250 -3.5540 26.7410 C 0 0 0 0 0
6
+ 16.0350 -4.8540 27.1440 C 0 0 0 0 0
7
+ 16.9640 -4.5870 28.3480 C 0 0 0 0 0
8
+ 17.9690 -3.4470 28.0440 C 0 0 0 0 0
9
+ 17.3060 -2.3690 27.1230 C 0 0 0 0 0
10
+ 15.8500 -2.3730 27.4100 N 0 3 0 0 0
11
+ 15.2620 -1.0410 27.0540 C 0 0 0 0 0
12
+ 14.5800 -1.0050 25.6590 C 0 0 0 0 0
13
+ 13.9790 0.3890 25.4110 C 0 0 0 0 0
14
+ 14.3000 -0.5350 28.1710 C 0 0 0 0 0
15
+ 12.8770 -0.2280 27.6590 C 0 0 0 0 0
16
+ 12.9030 0.6190 26.4170 N 0 0 0 0 0
17
+ 11.8850 1.5970 26.2480 C 0 0 0 0 0
18
+ 11.0940 1.9120 27.3500 C 0 0 0 0 0
19
+ 10.0730 2.8440 27.2590 C 0 0 0 0 0
20
+ 11.6200 2.2470 25.0400 C 0 0 0 0 0
21
+ 12.3090 2.1150 23.6760 C 0 0 0 0 0
22
+ 11.5450 3.0710 22.8750 N 0 0 0 0 0
23
+ 11.7750 3.3480 21.4510 C 0 0 0 0 0
24
+ 10.6050 3.6520 23.6130 C 0 0 0 0 0
25
+ 9.8360 4.5000 23.1600 O 0 0 0 0 0
26
+ 10.6000 3.1930 24.9350 C 0 0 0 0 0
27
+ 9.8100 3.4890 26.0560 C 0 0 0 0 0
28
+ 8.8040 4.3870 26.0220 N 0 0 0 0 0
29
+ 7.5110 3.9950 26.0630 C 0 0 0 0 0
30
+ 7.1600 2.8460 26.6750 N 0 0 0 0 0
31
+ 6.4950 4.7500 25.4790 C 0 0 0 0 0
32
+ 6.8220 6.2570 24.6740 Cl 0 0 0 0 0
33
+ 5.1860 4.2720 25.5570 C 0 0 0 0 0
34
+ 4.9090 3.1280 26.1670 N 0 0 0 0 0
35
+ 5.8860 2.4140 26.7300 C 0 0 0 0 0
36
+ 5.5760 1.2660 27.3240 N 0 0 0 0 0
37
+ 6.4320 0.5420 28.0550 C 0 0 0 0 0
38
+ 7.7160 0.2490 27.6040 C 0 0 0 0 0
39
+ 8.5860 -0.5070 28.3860 C 0 0 0 0 0
40
+ 8.1770 -0.9960 29.6200 C 0 0 0 0 0
41
+ 6.8920 -0.7120 30.0690 C 0 0 0 0 0
42
+ 6.0200 0.0500 29.2890 C 0 0 0 0 0
43
+ 4.7630 0.3210 29.7180 O 0 0 0 0 0
44
+ 4.3780 -0.6870 30.6870 C 0 0 0 0 0
45
+ 14.1866 -3.6520 27.0574 H 0 0 0 0 0
46
+ 15.2501 -3.4228 25.6592 H 0 0 0 0 0
47
+ 16.6470 -5.1581 26.2948 H 0 0 0 0 0
48
+ 15.3246 -5.6331 27.4205 H 0 0 0 0 0
49
+ 17.5258 -5.4966 28.5604 H 0 0 0 0 0
50
+ 16.3512 -4.2907 29.1993 H 0 0 0 0 0
51
+ 18.8373 -3.8648 27.5345 H 0 0 0 0 0
52
+ 18.2692 -2.9782 28.9811 H 0 0 0 0 0
53
+ 17.4886 -2.5994 26.0734 H 0 0 0 0 0
54
+ 17.7311 -1.3849 27.3204 H 0 0 0 0 0
55
+ 15.6568 -2.4874 28.4050 H 0 0 0 0 0
56
+ 16.1054 -0.3541 26.9828 H 0 0 0 0 0
57
+ 13.7865 -1.7515 25.6256 H 0 0 0 0 0
58
+ 15.3208 -1.2210 24.8892 H 0 0 0 0 0
59
+ 13.5676 0.4455 24.4032 H 0 0 0 0 0
60
+ 14.7512 1.1522 25.5076 H 0 0 0 0 0
61
+ 14.7144 0.3920 28.5673 H 0 0 0 0 0
62
+ 14.2180 -1.3250 28.9175 H 0 0 0 0 0
63
+ 12.3431 0.3188 28.4362 H 0 0 0 0 0
64
+ 12.3869 -1.1720 27.4205 H 0 0 0 0 0
65
+ 11.2817 1.4159 28.3022 H 0 0 0 0 0
66
+ 9.4708 3.0735 28.1381 H 0 0 0 0 0
67
+ 12.2983 1.1011 23.2761 H 0 0 0 0 0
68
+ 13.3787 2.3227 23.7036 H 0 0 0 0 0
69
+ 12.7913 3.7172 21.3135 H 0 0 0 0 0
70
+ 11.6394 2.4312 20.8773 H 0 0 0 0 0
71
+ 11.0644 4.1005 21.1091 H 0 0 0 0 0
72
+ 9.0233 5.3815 25.9642 H 0 0 0 0 0
73
+ 4.3774 4.8493 25.1086 H 0 0 0 0 0
74
+ 4.6247 0.9143 27.2158 H 0 0 0 0 0
75
+ 8.0433 0.6143 26.6306 H 0 0 0 0 0
76
+ 9.5939 -0.7161 28.0274 H 0 0 0 0 0
77
+ 8.8546 -1.5947 30.2286 H 0 0 0 0 0
78
+ 6.5627 -1.0874 31.0379 H 0 0 0 0 0
79
+ 4.4068 -1.6703 30.2175 H 0 0 0 0 0
80
+ 5.0710 -0.6641 31.5280 H 0 0 0 0 0
81
+ 3.3678 -0.4816 31.0412 H 0 0 0 0 0
82
+ 1 2 1 0 0 0
83
+ 1 6 1 0 0 0
84
+ 2 3 1 0 0 0
85
+ 3 4 1 0 0 0
86
+ 4 5 1 0 0 0
87
+ 5 6 1 0 0 0
88
+ 6 7 1 0 0 0
89
+ 7 8 1 0 0 0
90
+ 7 10 1 0 0 0
91
+ 8 9 1 0 0 0
92
+ 9 12 1 0 0 0
93
+ 10 11 1 0 0 0
94
+ 11 12 1 0 0 0
95
+ 12 13 1 0 0 0
96
+ 13 14 4 0 0 0
97
+ 13 16 4 0 0 0
98
+ 14 15 4 0 0 0
99
+ 15 23 4 0 0 0
100
+ 16 17 1 0 0 0
101
+ 16 22 4 0 0 0
102
+ 17 18 1 0 0 0
103
+ 18 19 1 0 0 0
104
+ 18 20 1 0 0 0
105
+ 20 21 2 0 0 0
106
+ 20 22 1 0 0 0
107
+ 22 23 4 0 0 0
108
+ 23 24 1 0 0 0
109
+ 24 25 1 0 0 0
110
+ 25 26 4 0 0 0
111
+ 25 27 4 0 0 0
112
+ 26 31 4 0 0 0
113
+ 27 28 1 0 0 0
114
+ 27 29 4 0 0 0
115
+ 29 30 4 0 0 0
116
+ 30 31 4 0 0 0
117
+ 31 32 1 0 0 0
118
+ 32 33 1 0 0 0
119
+ 33 34 4 0 0 0
120
+ 33 38 4 0 0 0
121
+ 34 35 4 0 0 0
122
+ 35 36 4 0 0 0
123
+ 36 37 4 0 0 0
124
+ 37 38 4 0 0 0
125
+ 38 39 1 0 0 0
126
+ 39 40 1 0 0 0
127
+ 1 41 1 0 0 0
128
+ 1 42 1 0 0 0
129
+ 2 43 1 0 0 0
130
+ 2 44 1 0 0 0
131
+ 3 45 1 0 0 0
132
+ 3 46 1 0 0 0
133
+ 4 47 1 0 0 0
134
+ 4 48 1 0 0 0
135
+ 5 49 1 0 0 0
136
+ 5 50 1 0 0 0
137
+ 6 51 1 0 0 0
138
+ 7 52 1 0 0 0
139
+ 8 53 1 0 0 0
140
+ 8 54 1 0 0 0
141
+ 9 55 1 0 0 0
142
+ 9 56 1 0 0 0
143
+ 10 57 1 0 0 0
144
+ 10 58 1 0 0 0
145
+ 11 59 1 0 0 0
146
+ 11 60 1 0 0 0
147
+ 14 61 1 0 0 0
148
+ 15 62 1 0 0 0
149
+ 17 63 1 0 0 0
150
+ 17 64 1 0 0 0
151
+ 19 65 1 0 0 0
152
+ 19 66 1 0 0 0
153
+ 19 67 1 0 0 0
154
+ 24 68 1 0 0 0
155
+ 29 69 1 0 0 0
156
+ 32 70 1 0 0 0
157
+ 34 71 1 0 0 0
158
+ 35 72 1 0 0 0
159
+ 36 73 1 0 0 0
160
+ 37 74 1 0 0 0
161
+ 40 75 1 0 0 0
162
+ 40 76 1 0 0 0
163
+ 40 77 1 0 0 0
164
+ M END
165
+ $$$$
2jkq/2jkq_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2jkq/2jkq_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2nt7/2nt7_ligand.mol2 ADDED
@@ -0,0 +1,146 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:56 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2nt7_ligand
7
+ 63 67 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 S1 44.8920 13.7100 0.4730 S.3 1 902 -0.0393
14
+ 2 C2 44.9350 15.0810 1.4460 C.2 1 902 0.0863
15
+ 3 C3 45.7820 14.8400 2.5380 C.2 1 902 0.1025
16
+ 4 C4 46.3610 13.5470 2.5380 C.2 1 902 0.0461
17
+ 5 C5 45.9340 12.7760 1.4070 C.2 1 902 0.0434
18
+ 6 C6 44.1870 16.3180 1.1490 C.2 1 902 0.1403
19
+ 7 N7 43.7040 16.5980 -0.0870 N.2 1 902 -0.1621
20
+ 8 N8 43.8520 17.3430 1.9750 N.2 1 902 -0.1826
21
+ 9 C9 46.2610 11.3970 0.9810 C.ar 1 902 -0.0182
22
+ 10 C10 47.5870 10.8860 1.0620 C.ar 1 902 -0.0370
23
+ 11 C11 47.8480 9.5490 0.6440 C.ar 1 902 0.0377
24
+ 12 C12 46.7770 8.7110 0.1580 C.ar 1 902 -0.0445
25
+ 13 C13 45.4430 9.2220 0.0780 C.ar 1 902 -0.0727
26
+ 14 C14 45.1910 10.5650 0.5000 C.ar 1 902 -0.0662
27
+ 15 BR19 47.5540 12.9350 3.8880 Br 1 902 -0.0667
28
+ 16 O20 46.0390 15.8070 3.5740 O.3 1 902 -0.3134
29
+ 17 C21 47.3170 16.4660 3.4630 C.3 1 902 0.1198
30
+ 18 C22 47.7040 17.2290 4.7460 C.2 1 902 0.0649
31
+ 19 O25 46.9340 17.2730 5.7050 O.co2 1 902 -0.5663
32
+ 20 O26 48.7950 17.7890 4.7820 O.co2 1 902 -0.5663
33
+ 21 N28 49.1470 9.1080 0.7490 N.pl3 1 902 -0.3202
34
+ 22 C29 49.5760 7.9110 1.4930 C.3 1 902 0.0379
35
+ 23 C30 48.9940 7.8160 2.9230 C.3 1 902 -0.0135
36
+ 24 C31 49.3360 6.4290 3.4980 C.3 1 902 0.0314
37
+ 25 N32 50.7820 6.0670 3.3900 N.am 1 902 -0.2365
38
+ 26 C33 51.5820 6.5500 2.2190 C.3 1 902 0.0314
39
+ 27 C34 51.1060 7.8900 1.6070 C.3 1 902 -0.0135
40
+ 28 S44 51.4680 5.1050 4.5450 S.o2 1 902 0.0512
41
+ 29 O45 50.6800 5.2250 5.7320 O.2 1 902 -0.1532
42
+ 30 O46 52.8620 5.4920 4.6340 O.2 1 902 -0.1532
43
+ 31 C47 51.4210 3.3930 4.0570 C.3 1 902 0.1181
44
+ 32 C48 51.9420 2.4850 5.1490 C.ar 1 902 -0.0204
45
+ 33 C51 51.0210 1.9750 6.1270 C.ar 1 902 -0.0587
46
+ 34 C52 51.4940 1.1140 7.1660 C.ar 1 902 -0.0685
47
+ 35 C53 52.8890 0.7720 7.2140 C.ar 1 902 -0.0687
48
+ 36 C54 53.8190 1.2770 6.2420 C.ar 1 902 -0.0685
49
+ 37 C55 53.3410 2.1400 5.2010 C.ar 1 902 -0.0587
50
+ 38 N61 43.1630 18.2600 1.2490 N.2 1 902 -0.0559
51
+ 39 N62 43.0700 17.7980 -0.0310 N.pl3 1 902 -0.1121
52
+ 40 H1 48.3909 11.5082 1.4382 H 1 902 0.0510
53
+ 41 H2 46.9844 7.6917 -0.1471 H 1 902 0.0517
54
+ 42 H3 44.6368 8.6015 -0.2962 H 1 902 0.0584
55
+ 43 H4 44.1825 10.9602 0.4569 H 1 902 0.0515
56
+ 44 H5 47.2737 17.1805 2.6278 H 1 902 0.0781
57
+ 45 H6 48.0875 15.7083 3.2578 H 1 902 0.0781
58
+ 46 H7 49.8756 9.6569 0.2707 H 1 902 0.1755
59
+ 47 H8 49.2457 7.0270 0.9279 H 1 902 0.0548
60
+ 48 H9 47.9021 7.9445 2.8886 H 1 902 0.0303
61
+ 49 H10 49.4357 8.5995 3.5563 H 1 902 0.0303
62
+ 50 H11 48.7488 5.6745 2.9541 H 1 902 0.0479
63
+ 51 H12 49.0545 6.4161 4.5613 H 1 902 0.0479
64
+ 52 H13 51.5353 5.7811 1.4338 H 1 902 0.0479
65
+ 53 H14 52.6243 6.6763 2.5470 H 1 902 0.0479
66
+ 54 H15 51.4331 8.7194 2.2513 H 1 902 0.0303
67
+ 55 H16 51.5459 8.0079 0.6057 H 1 902 0.0303
68
+ 56 H17 52.0412 3.2615 3.1581 H 1 902 0.0682
69
+ 57 H18 50.3812 3.1158 3.8289 H 1 902 0.0682
70
+ 58 H19 49.9716 2.2420 6.0773 H 1 902 0.0557
71
+ 59 H20 50.8081 0.7236 7.9091 H 1 902 0.0599
72
+ 60 H21 53.2476 0.1185 8.0010 H 1 902 0.0559
73
+ 61 H22 54.8681 1.0092 6.2948 H 1 902 0.0599
74
+ 62 H23 54.0271 2.5304 4.4581 H 1 902 0.0557
75
+ 63 H24 42.6023 18.2743 -0.8154 H 1 902 0.2906
76
+ @<TRIPOS>BOND
77
+ 1 1 2 1
78
+ 2 1 5 1
79
+ 3 2 3 2
80
+ 4 2 6 1
81
+ 5 3 4 1
82
+ 6 3 16 1
83
+ 7 4 5 2
84
+ 8 4 15 1
85
+ 9 5 9 1
86
+ 10 6 7 2
87
+ 11 6 8 1
88
+ 12 7 39 1
89
+ 13 8 38 2
90
+ 14 9 10 ar
91
+ 15 9 14 ar
92
+ 16 10 11 ar
93
+ 17 11 12 ar
94
+ 18 11 21 1
95
+ 19 12 13 ar
96
+ 20 13 14 ar
97
+ 21 16 17 1
98
+ 22 17 18 1
99
+ 23 18 19 ar
100
+ 24 18 20 ar
101
+ 25 21 22 1
102
+ 26 22 23 1
103
+ 27 22 27 1
104
+ 28 23 24 1
105
+ 29 24 25 1
106
+ 30 25 26 1
107
+ 31 25 28 am
108
+ 32 26 27 1
109
+ 33 28 29 2
110
+ 34 28 30 2
111
+ 35 28 31 1
112
+ 36 31 32 1
113
+ 37 32 33 ar
114
+ 38 32 37 ar
115
+ 39 33 34 ar
116
+ 40 34 35 ar
117
+ 41 35 36 ar
118
+ 42 36 37 ar
119
+ 43 38 39 1
120
+ 44 10 40 1
121
+ 45 12 41 1
122
+ 46 13 42 1
123
+ 47 14 43 1
124
+ 48 17 44 1
125
+ 49 17 45 1
126
+ 50 21 46 1
127
+ 51 22 47 1
128
+ 52 23 48 1
129
+ 53 23 49 1
130
+ 54 24 50 1
131
+ 55 24 51 1
132
+ 56 26 52 1
133
+ 57 26 53 1
134
+ 58 27 54 1
135
+ 59 27 55 1
136
+ 60 31 56 1
137
+ 61 31 57 1
138
+ 62 33 58 1
139
+ 63 34 59 1
140
+ 64 35 60 1
141
+ 65 36 61 1
142
+ 66 37 62 1
143
+ 67 39 63 1
144
+ @<TRIPOS>SUBSTRUCTURE
145
+ 1 902 1
146
+
2nt7/2nt7_ligand.sdf ADDED
@@ -0,0 +1,136 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2nt7_ligand
2
+ -I-interpret-
3
+
4
+ 63 67 0 0 0 0 0 0 0 0999 V2000
5
+ 44.8920 13.7100 0.4730 S 0 0 0 0 0
6
+ 44.9350 15.0810 1.4460 C 0 0 0 0 0
7
+ 45.7820 14.8400 2.5380 C 0 0 0 0 0
8
+ 46.3610 13.5470 2.5380 C 0 0 0 0 0
9
+ 45.9340 12.7760 1.4070 C 0 0 0 0 0
10
+ 44.1870 16.3180 1.1490 C 0 0 0 0 0
11
+ 43.7040 16.5980 -0.0870 N 0 0 0 0 0
12
+ 43.8520 17.3430 1.9750 N 0 0 0 0 0
13
+ 46.2610 11.3970 0.9810 C 0 0 0 0 0
14
+ 47.5870 10.8860 1.0620 C 0 0 0 0 0
15
+ 47.8480 9.5490 0.6440 C 0 0 0 0 0
16
+ 46.7770 8.7110 0.1580 C 0 0 0 0 0
17
+ 45.4430 9.2220 0.0780 C 0 0 0 0 0
18
+ 45.1910 10.5650 0.5000 C 0 0 0 0 0
19
+ 47.5540 12.9350 3.8880 Br 0 0 0 0 0
20
+ 46.0390 15.8070 3.5740 O 0 0 0 0 0
21
+ 47.3170 16.4660 3.4630 C 0 0 0 0 0
22
+ 47.7040 17.2290 4.7460 C 0 0 0 0 0
23
+ 46.9340 17.2730 5.7050 O 0 0 0 0 0
24
+ 48.7950 17.7890 4.7820 O 0 0 0 0 0
25
+ 49.1470 9.1080 0.7490 N 0 0 0 0 0
26
+ 49.5760 7.9110 1.4930 C 0 0 0 0 0
27
+ 48.9940 7.8160 2.9230 C 0 0 0 0 0
28
+ 49.3360 6.4290 3.4980 C 0 0 0 0 0
29
+ 50.7820 6.0670 3.3900 N 0 0 0 0 0
30
+ 51.5820 6.5500 2.2190 C 0 0 0 0 0
31
+ 51.1060 7.8900 1.6070 C 0 0 0 0 0
32
+ 51.4680 5.1050 4.5450 S 0 0 0 0 0
33
+ 50.6800 5.2250 5.7320 O 0 0 0 0 0
34
+ 52.8620 5.4920 4.6340 O 0 0 0 0 0
35
+ 51.4210 3.3930 4.0570 C 0 0 0 0 0
36
+ 51.9420 2.4850 5.1490 C 0 0 0 0 0
37
+ 51.0210 1.9750 6.1270 C 0 0 0 0 0
38
+ 51.4940 1.1140 7.1660 C 0 0 0 0 0
39
+ 52.8890 0.7720 7.2140 C 0 0 0 0 0
40
+ 53.8190 1.2770 6.2420 C 0 0 0 0 0
41
+ 53.3410 2.1400 5.2010 C 0 0 0 0 0
42
+ 43.1630 18.2600 1.2490 N 0 0 0 0 0
43
+ 43.0700 17.7980 -0.0310 N 0 0 0 0 0
44
+ 48.3954 11.5117 1.4403 H 0 0 0 0 0
45
+ 46.9855 7.6861 -0.1488 H 0 0 0 0 0
46
+ 44.6323 8.5981 -0.2983 H 0 0 0 0 0
47
+ 44.1769 10.9624 0.4566 H 0 0 0 0 0
48
+ 47.2523 17.1886 2.6495 H 0 0 0 0 0
49
+ 48.0741 15.7021 3.2857 H 0 0 0 0 0
50
+ 46.1360 16.7819 5.4960 H 0 0 0 0 0
51
+ 49.8685 9.6516 0.2753 H 0 0 0 0 0
52
+ 49.1964 7.0620 0.9245 H 0 0 0 0 0
53
+ 47.9128 7.9509 2.8946 H 0 0 0 0 0
54
+ 49.4230 8.5959 3.5521 H 0 0 0 0 0
55
+ 48.7742 5.6928 2.9232 H 0 0 0 0 0
56
+ 49.0853 6.4475 4.5586 H 0 0 0 0 0
57
+ 51.4830 5.7956 1.4385 H 0 0 0 0 0
58
+ 52.5981 6.7123 2.5784 H 0 0 0 0 0
59
+ 51.4257 8.7087 2.2517 H 0 0 0 0 0
60
+ 51.5381 7.9999 0.6123 H 0 0 0 0 0
61
+ 52.0526 3.2693 3.1773 H 0 0 0 0 0
62
+ 50.3852 3.1230 3.8512 H 0 0 0 0 0
63
+ 49.9658 2.2435 6.0770 H 0 0 0 0 0
64
+ 50.8043 0.7215 7.9132 H 0 0 0 0 0
65
+ 53.2496 0.1149 8.0054 H 0 0 0 0 0
66
+ 54.8739 1.0077 6.2951 H 0 0 0 0 0
67
+ 54.0309 2.5325 4.4540 H 0 0 0 0 0
68
+ 1 2 4 0 0 0
69
+ 1 5 4 0 0 0
70
+ 2 3 4 0 0 0
71
+ 2 6 1 0 0 0
72
+ 3 4 4 0 0 0
73
+ 3 16 1 0 0 0
74
+ 4 5 4 0 0 0
75
+ 4 15 1 0 0 0
76
+ 5 9 1 0 0 0
77
+ 6 7 4 0 0 0
78
+ 6 8 4 0 0 0
79
+ 7 39 4 0 0 0
80
+ 8 38 4 0 0 0
81
+ 9 10 4 0 0 0
82
+ 9 14 4 0 0 0
83
+ 10 11 4 0 0 0
84
+ 11 12 4 0 0 0
85
+ 11 21 1 0 0 0
86
+ 12 13 4 0 0 0
87
+ 13 14 4 0 0 0
88
+ 16 17 1 0 0 0
89
+ 17 18 1 0 0 0
90
+ 18 19 1 0 0 0
91
+ 18 20 2 0 0 0
92
+ 21 22 1 0 0 0
93
+ 22 23 1 0 0 0
94
+ 22 27 1 0 0 0
95
+ 23 24 1 0 0 0
96
+ 24 25 1 0 0 0
97
+ 25 26 1 0 0 0
98
+ 25 28 1 0 0 0
99
+ 26 27 1 0 0 0
100
+ 28 29 2 0 0 0
101
+ 28 30 2 0 0 0
102
+ 28 31 1 0 0 0
103
+ 31 32 1 0 0 0
104
+ 32 33 4 0 0 0
105
+ 32 37 4 0 0 0
106
+ 33 34 4 0 0 0
107
+ 34 35 4 0 0 0
108
+ 35 36 4 0 0 0
109
+ 36 37 4 0 0 0
110
+ 38 39 4 0 0 0
111
+ 10 40 1 0 0 0
112
+ 12 41 1 0 0 0
113
+ 13 42 1 0 0 0
114
+ 14 43 1 0 0 0
115
+ 17 44 1 0 0 0
116
+ 17 45 1 0 0 0
117
+ 19 46 1 0 0 0
118
+ 21 47 1 0 0 0
119
+ 22 48 1 0 0 0
120
+ 23 49 1 0 0 0
121
+ 23 50 1 0 0 0
122
+ 24 51 1 0 0 0
123
+ 24 52 1 0 0 0
124
+ 26 53 1 0 0 0
125
+ 26 54 1 0 0 0
126
+ 27 55 1 0 0 0
127
+ 27 56 1 0 0 0
128
+ 31 57 1 0 0 0
129
+ 31 58 1 0 0 0
130
+ 33 59 1 0 0 0
131
+ 34 60 1 0 0 0
132
+ 35 61 1 0 0 0
133
+ 36 62 1 0 0 0
134
+ 37 63 1 0 0 0
135
+ M END
136
+ $$$$
2nt7/2nt7_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2nt7/2nt7_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2p16/2p16_ligand.mol2 ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:56 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2p16_ligand
7
+ 59 63 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 10.9790 45.4960 65.6520 C.ar 1 GG2 0.0852
14
+ 2 C2 10.5810 46.5540 64.7160 C.ar 1 GG2 -0.0355
15
+ 3 C3 9.1900 46.6140 64.2440 C.ar 1 GG2 -0.0323
16
+ 4 O4 12.3270 45.4980 66.0280 O.3 1 GG2 -0.3248
17
+ 5 N6 5.8880 46.3330 64.9330 N.2 1 GG2 -0.1740
18
+ 6 C7 6.3780 42.3570 60.6060 C.ar 1 GG2 0.0544
19
+ 7 C8 6.8170 44.0860 62.2650 C.2 1 GG2 0.2507
20
+ 8 C10 4.6910 46.1160 64.3630 C.2 1 GG2 0.1232
21
+ 9 C11 3.4550 46.6050 64.8150 C.2 1 GG2 0.2075
22
+ 10 C12 4.9430 45.2490 63.2990 C.2 1 GG2 0.0165
23
+ 11 C13 6.2950 44.9530 63.2390 C.2 1 GG2 0.1783
24
+ 12 C14 7.6890 41.8730 58.5230 C.ar 1 GG2 -0.0529
25
+ 13 C15 12.9240 44.5170 66.8760 C.3 1 GG2 0.0582
26
+ 14 C16 7.4470 40.4520 58.7920 C.ar 1 GG2 0.0550
27
+ 15 C19 7.1610 39.0420 56.9350 C.2 1 GG2 0.2023
28
+ 16 C20 9.3750 39.1080 58.0890 C.3 1 GG2 0.0528
29
+ 17 C21 9.7640 37.8510 57.3310 C.3 1 GG2 -0.0259
30
+ 18 C22 6.1340 40.9300 60.8600 C.ar 1 GG2 -0.0529
31
+ 19 C24 4.4860 43.2960 61.9230 C.3 1 GG2 0.0587
32
+ 20 C4 8.2200 45.6120 64.7250 C.ar 1 GG2 0.1037
33
+ 21 C5 8.6230 44.5640 65.6710 C.ar 1 GG2 -0.0323
34
+ 22 C6 10.0050 44.5030 66.1370 C.ar 1 GG2 -0.0355
35
+ 23 N1 6.8790 45.6360 64.2780 N.pl3 1 GG2 -0.1511
36
+ 24 N5 5.9270 43.2760 61.5570 N.am 1 GG2 -0.2263
37
+ 25 C44 7.1290 42.8420 59.4380 C.ar 1 GG2 -0.0529
38
+ 26 N2 7.9590 39.5180 57.9310 N.am 1 GG2 -0.2282
39
+ 27 C18 6.6700 39.9600 59.9320 C.ar 1 GG2 -0.0529
40
+ 28 O3 8.0340 44.0700 62.0790 O.2 1 GG2 -0.3808
41
+ 29 C25 9.2350 37.9910 55.9200 C.3 1 GG2 -0.0334
42
+ 30 O2 5.9950 39.4040 56.7820 O.2 1 GG2 -0.3866
43
+ 31 C23 7.7140 37.9910 55.9890 C.3 1 GG2 0.0427
44
+ 32 O1 2.4610 46.6680 64.0870 O.2 1 GG2 -0.3876
45
+ 33 N3 3.4400 46.9690 66.1140 N.am 1 GG2 -0.3005
46
+ 34 C17 3.9610 44.6750 62.3170 C.3 1 GG2 0.0005
47
+ 35 H1 11.3060 47.2845 64.3758 H 1 GG2 0.0530
48
+ 36 H2 8.8803 47.3866 63.5496 H 1 GG2 0.0568
49
+ 37 H3 8.2704 42.1874 57.6638 H 1 GG2 0.0470
50
+ 38 H4 13.9903 44.7504 67.0125 H 1 GG2 0.0575
51
+ 39 H5 12.8223 43.5233 66.4154 H 1 GG2 0.0575
52
+ 40 H6 12.4196 44.5214 67.8535 H 1 GG2 0.0575
53
+ 41 H7 10.0112 39.9321 57.7338 H 1 GG2 0.0580
54
+ 42 H8 9.5632 38.9342 59.1587 H 1 GG2 0.0580
55
+ 43 H9 9.3190 36.9682 57.8134 H 1 GG2 0.0291
56
+ 44 H10 10.8589 37.7464 57.3133 H 1 GG2 0.0291
57
+ 45 H11 5.5639 40.6116 61.7253 H 1 GG2 0.0470
58
+ 46 H12 4.3360 42.6138 62.7727 H 1 GG2 0.0598
59
+ 47 H13 3.9054 42.9393 61.0595 H 1 GG2 0.0598
60
+ 48 H14 7.8976 43.8389 66.0218 H 1 GG2 0.0568
61
+ 49 H15 10.3123 43.7326 66.8349 H 1 GG2 0.0530
62
+ 50 H16 7.2599 43.9044 59.2668 H 1 GG2 0.0470
63
+ 51 H17 6.5017 38.8988 60.0756 H 1 GG2 0.0470
64
+ 52 H18 9.5813 37.1470 55.3054 H 1 GG2 0.0290
65
+ 53 H19 9.5892 38.9348 55.4798 H 1 GG2 0.0290
66
+ 54 H20 7.3178 38.1839 54.9811 H 1 GG2 0.0507
67
+ 55 H21 7.3791 37.0008 56.3314 H 1 GG2 0.0507
68
+ 56 H22 2.6014 47.3290 66.5227 H 1 GG2 0.1807
69
+ 57 H23 4.2675 46.8788 66.6681 H 1 GG2 0.1807
70
+ 58 H24 3.8911 45.3213 61.4296 H 1 GG2 0.0411
71
+ 59 H25 2.9689 44.5835 62.7831 H 1 GG2 0.0411
72
+ @<TRIPOS>BOND
73
+ 1 2 1 ar
74
+ 2 1 4 1
75
+ 3 1 22 ar
76
+ 4 3 2 ar
77
+ 5 20 3 ar
78
+ 6 4 13 1
79
+ 7 5 8 2
80
+ 8 23 5 1
81
+ 9 6 18 ar
82
+ 10 24 6 1
83
+ 11 6 25 ar
84
+ 12 11 7 1
85
+ 13 7 24 am
86
+ 14 7 28 2
87
+ 15 8 9 1
88
+ 16 10 8 1
89
+ 17 9 32 2
90
+ 18 9 33 am
91
+ 19 11 10 2
92
+ 20 10 34 1
93
+ 21 23 11 1
94
+ 22 12 14 ar
95
+ 23 25 12 ar
96
+ 24 14 26 1
97
+ 25 27 14 ar
98
+ 26 26 15 am
99
+ 27 15 30 2
100
+ 28 15 31 1
101
+ 29 16 17 1
102
+ 30 26 16 1
103
+ 31 17 29 1
104
+ 32 18 27 ar
105
+ 33 24 19 1
106
+ 34 34 19 1
107
+ 35 20 21 ar
108
+ 36 20 23 1
109
+ 37 21 22 ar
110
+ 38 29 31 1
111
+ 39 2 35 1
112
+ 40 3 36 1
113
+ 41 12 37 1
114
+ 42 13 38 1
115
+ 43 13 39 1
116
+ 44 13 40 1
117
+ 45 16 41 1
118
+ 46 16 42 1
119
+ 47 17 43 1
120
+ 48 17 44 1
121
+ 49 18 45 1
122
+ 50 19 46 1
123
+ 51 19 47 1
124
+ 52 21 48 1
125
+ 53 22 49 1
126
+ 54 25 50 1
127
+ 55 27 51 1
128
+ 56 29 52 1
129
+ 57 29 53 1
130
+ 58 31 54 1
131
+ 59 31 55 1
132
+ 60 33 56 1
133
+ 61 33 57 1
134
+ 62 34 58 1
135
+ 63 34 59 1
136
+ @<TRIPOS>SUBSTRUCTURE
137
+ 1 GG2 1
138
+
2p16/2p16_ligand.sdf ADDED
@@ -0,0 +1,128 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2p16_ligand
2
+ -I-interpret-
3
+
4
+ 59 63 0 0 0 0 0 0 0 0999 V2000
5
+ 10.9790 45.4960 65.6520 C 0 0 0 0 0
6
+ 10.5810 46.5540 64.7160 C 0 0 0 0 0
7
+ 9.1900 46.6140 64.2440 C 0 0 0 0 0
8
+ 12.3270 45.4980 66.0280 O 0 0 0 0 0
9
+ 5.8880 46.3330 64.9330 N 0 0 0 0 0
10
+ 6.3780 42.3570 60.6060 C 0 0 0 0 0
11
+ 6.8170 44.0860 62.2650 C 0 0 0 0 0
12
+ 4.6910 46.1160 64.3630 C 0 0 0 0 0
13
+ 3.4550 46.6050 64.8150 C 0 0 0 0 0
14
+ 4.9430 45.2490 63.2990 C 0 0 0 0 0
15
+ 6.2950 44.9530 63.2390 C 0 0 0 0 0
16
+ 7.6890 41.8730 58.5230 C 0 0 0 0 0
17
+ 12.9240 44.5170 66.8760 C 0 0 0 0 0
18
+ 7.4470 40.4520 58.7920 C 0 0 0 0 0
19
+ 7.1610 39.0420 56.9350 C 0 0 0 0 0
20
+ 9.3750 39.1080 58.0890 C 0 0 0 0 0
21
+ 9.7640 37.8510 57.3310 C 0 0 0 0 0
22
+ 6.1340 40.9300 60.8600 C 0 0 0 0 0
23
+ 4.4860 43.2960 61.9230 C 0 0 0 0 0
24
+ 8.2200 45.6120 64.7250 C 0 0 0 0 0
25
+ 8.6230 44.5640 65.6710 C 0 0 0 0 0
26
+ 10.0050 44.5030 66.1370 C 0 0 0 0 0
27
+ 6.8790 45.6360 64.2780 N 0 0 0 0 0
28
+ 5.9270 43.2760 61.5570 N 0 0 0 0 0
29
+ 7.1290 42.8420 59.4380 C 0 0 0 0 0
30
+ 7.9590 39.5180 57.9310 N 0 0 0 0 0
31
+ 6.6700 39.9600 59.9320 C 0 0 0 0 0
32
+ 8.0340 44.0700 62.0790 O 0 0 0 0 0
33
+ 9.2350 37.9910 55.9200 C 0 0 0 0 0
34
+ 5.9950 39.4040 56.7820 O 0 0 0 0 0
35
+ 7.7140 37.9910 55.9890 C 0 0 0 0 0
36
+ 2.4610 46.6680 64.0870 O 0 0 0 0 0
37
+ 3.4400 46.9690 66.1140 N 0 0 0 0 0
38
+ 3.9610 44.6750 62.3170 C 0 0 0 0 0
39
+ 11.3100 47.2886 64.3739 H 0 0 0 0 0
40
+ 8.8786 47.3909 63.5458 H 0 0 0 0 0
41
+ 8.2736 42.1892 57.6591 H 0 0 0 0 0
42
+ 12.4233 44.5224 67.8442 H 0 0 0 0 0
43
+ 12.8225 43.5329 66.4185 H 0 0 0 0 0
44
+ 13.9804 44.7493 67.0105 H 0 0 0 0 0
45
+ 9.9850 39.9187 57.6905 H 0 0 0 0 0
46
+ 9.5269 38.8981 59.1478 H 0 0 0 0 0
47
+ 9.3410 36.9689 57.8117 H 0 0 0 0 0
48
+ 10.8472 37.7300 57.3225 H 0 0 0 0 0
49
+ 5.5608 40.6099 61.7301 H 0 0 0 0 0
50
+ 4.3645 42.6454 62.7891 H 0 0 0 0 0
51
+ 3.9259 42.9770 61.0440 H 0 0 0 0 0
52
+ 7.8936 43.8349 66.0237 H 0 0 0 0 0
53
+ 10.3140 43.7283 66.8388 H 0 0 0 0 0
54
+ 7.2606 43.9102 59.2659 H 0 0 0 0 0
55
+ 6.5008 38.8929 60.0764 H 0 0 0 0 0
56
+ 9.5851 37.1645 55.3016 H 0 0 0 0 0
57
+ 9.5928 38.9184 55.4727 H 0 0 0 0 0
58
+ 7.3370 38.2127 54.9906 H 0 0 0 0 0
59
+ 7.3991 37.0148 56.3577 H 0 0 0 0 0
60
+ 2.5788 47.3155 66.5366 H 0 0 0 0 0
61
+ 4.2899 46.8977 66.6735 H 0 0 0 0 0
62
+ 3.8667 45.3183 61.4422 H 0 0 0 0 0
63
+ 2.9683 44.5995 62.7607 H 0 0 0 0 0
64
+ 2 1 4 0 0 0
65
+ 1 4 1 0 0 0
66
+ 1 22 4 0 0 0
67
+ 3 2 4 0 0 0
68
+ 20 3 4 0 0 0
69
+ 4 13 1 0 0 0
70
+ 5 8 4 0 0 0
71
+ 23 5 4 0 0 0
72
+ 6 18 4 0 0 0
73
+ 24 6 1 0 0 0
74
+ 6 25 4 0 0 0
75
+ 11 7 1 0 0 0
76
+ 7 24 1 0 0 0
77
+ 7 28 2 0 0 0
78
+ 8 9 1 0 0 0
79
+ 10 8 4 0 0 0
80
+ 9 32 2 0 0 0
81
+ 9 33 1 0 0 0
82
+ 11 10 4 0 0 0
83
+ 10 34 1 0 0 0
84
+ 23 11 4 0 0 0
85
+ 12 14 4 0 0 0
86
+ 25 12 4 0 0 0
87
+ 14 26 1 0 0 0
88
+ 27 14 4 0 0 0
89
+ 26 15 1 0 0 0
90
+ 15 30 2 0 0 0
91
+ 15 31 1 0 0 0
92
+ 16 17 1 0 0 0
93
+ 26 16 1 0 0 0
94
+ 17 29 1 0 0 0
95
+ 18 27 4 0 0 0
96
+ 24 19 1 0 0 0
97
+ 34 19 1 0 0 0
98
+ 20 21 4 0 0 0
99
+ 20 23 1 0 0 0
100
+ 21 22 4 0 0 0
101
+ 29 31 1 0 0 0
102
+ 2 35 1 0 0 0
103
+ 3 36 1 0 0 0
104
+ 12 37 1 0 0 0
105
+ 13 38 1 0 0 0
106
+ 13 39 1 0 0 0
107
+ 13 40 1 0 0 0
108
+ 16 41 1 0 0 0
109
+ 16 42 1 0 0 0
110
+ 17 43 1 0 0 0
111
+ 17 44 1 0 0 0
112
+ 18 45 1 0 0 0
113
+ 19 46 1 0 0 0
114
+ 19 47 1 0 0 0
115
+ 21 48 1 0 0 0
116
+ 22 49 1 0 0 0
117
+ 25 50 1 0 0 0
118
+ 27 51 1 0 0 0
119
+ 29 52 1 0 0 0
120
+ 29 53 1 0 0 0
121
+ 31 54 1 0 0 0
122
+ 31 55 1 0 0 0
123
+ 33 56 1 0 0 0
124
+ 33 57 1 0 0 0
125
+ 34 58 1 0 0 0
126
+ 34 59 1 0 0 0
127
+ M END
128
+ $$$$