Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
0a83620
·
verified ·
1 Parent(s): 13585e0

Add batch 79

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1a28/1a28_ligand.mol2 +125 -0
  2. 1a28/1a28_ligand.sdf +115 -0
  3. 1a28/1a28_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1a28/1a28_protein_processed_fix.pdb +0 -0
  5. 1azm/1azm_ligand.mol2 +54 -0
  6. 1azm/1azm_ligand.sdf +44 -0
  7. 1azm/1azm_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1azm/1azm_protein_processed_fix.pdb +0 -0
  9. 1bxl/1bxl_ligand.mol2 +507 -0
  10. 1bxl/1bxl_ligand.sdf +499 -0
  11. 1bxl/1bxl_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1bxl/1bxl_protein_processed_fix.pdb +0 -0
  13. 1fq5/1fq5_ligand.mol2 +267 -0
  14. 1fq5/1fq5_ligand.sdf +257 -0
  15. 1fq5/1fq5_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1fq5/1fq5_protein_processed_fix.pdb +0 -0
  17. 1lnm/1lnm_ligand.mol2 +142 -0
  18. 1lnm/1lnm_ligand.sdf +132 -0
  19. 1lnm/1lnm_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1lnm/1lnm_protein_processed_fix.pdb +0 -0
  21. 1o0m/1o0m_ligand.mol2 +81 -0
  22. 1o0m/1o0m_ligand.sdf +75 -0
  23. 1o0m/1o0m_protein_esmfold_aligned_tr_fix.pdb +962 -0
  24. 1o0m/1o0m_protein_processed_fix.pdb +0 -0
  25. 1o3h/1o3h_ligand.mol2 +90 -0
  26. 1o3h/1o3h_ligand.sdf +76 -0
  27. 1o3h/1o3h_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1o3h/1o3h_protein_processed_fix.pdb +0 -0
  29. 1v0l/1v0l_ligand.mol2 +91 -0
  30. 1v0l/1v0l_ligand.sdf +81 -0
  31. 1v0l/1v0l_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1v0l/1v0l_protein_processed_fix.pdb +0 -0
  33. 1y98/1y98_ligand.mol2 +372 -0
  34. 1y98/1y98_ligand.sdf +366 -0
  35. 1y98/1y98_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1y98/1y98_protein_processed_fix.pdb +0 -0
  37. 2bvd/2bvd_ligand.mol2 +107 -0
  38. 2bvd/2bvd_ligand.sdf +97 -0
  39. 2bvd/2bvd_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 2bvd/2bvd_protein_processed_fix.pdb +0 -0
  41. 2gj4/2gj4_ligand.mol2 +89 -0
  42. 2gj4/2gj4_ligand.sdf +77 -0
  43. 2gj4/2gj4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 2gj4/2gj4_protein_processed_fix.pdb +0 -0
  45. 2l7u/2l7u_ligand.mol2 +250 -0
  46. 2l7u/2l7u_ligand.sdf +252 -0
  47. 2l7u/2l7u_protein_esmfold_aligned_tr_fix.pdb +815 -0
  48. 2l7u/2l7u_protein_processed_fix.pdb +0 -0
  49. 2ohp/2ohp_ligand.mol2 +84 -0
  50. 2ohp/2ohp_ligand.sdf +72 -0
1a28/1a28_ligand.mol2 ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1a28_ligand
7
+ 53 56 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 21.2060 9.9350 63.0810 C.3 1 STR -0.0611
14
+ 2 C2 21.2410 9.4460 64.5510 C.3 1 STR 0.0243
15
+ 3 C3 22.0000 8.1250 64.6300 C.2 1 STR 0.1764
16
+ 4 O3 21.7010 7.3010 65.5120 O.2 1 STR -0.3440
17
+ 5 C4 23.1180 7.8720 63.7340 C.2 1 STR 0.0476
18
+ 6 C5 23.4530 8.7270 62.7850 C.2 1 STR -0.0413
19
+ 7 C6 24.6970 8.4430 61.9510 C.3 1 STR -0.0169
20
+ 8 C7 24.4490 8.6370 60.4430 C.3 1 STR -0.0393
21
+ 9 C8 23.7890 9.9970 60.0980 C.3 1 STR -0.0416
22
+ 10 C9 22.4340 10.0950 60.8720 C.3 1 STR -0.0619
23
+ 11 C10 22.6140 10.0230 62.4340 C.3 1 STR -0.0378
24
+ 12 C11 21.6330 11.3540 60.4500 C.3 1 STR -0.0582
25
+ 13 C12 21.4320 11.4340 58.9110 C.3 1 STR -0.0456
26
+ 14 C13 22.7860 11.4040 58.1690 C.3 1 STR -0.0105
27
+ 15 C14 23.4830 10.0600 58.5980 C.3 1 STR -0.0308
28
+ 16 C15 24.6740 9.9180 57.6180 C.3 1 STR -0.0469
29
+ 17 C16 24.0720 10.4500 56.2670 C.3 1 STR -0.0335
30
+ 18 C17 22.7140 11.1490 56.6270 C.3 1 STR 0.0379
31
+ 19 C18 23.6590 12.6770 58.4540 C.3 1 STR -0.0569
32
+ 20 C19 23.4270 11.2460 63.0070 C.3 1 STR -0.0890
33
+ 21 C20 22.3750 12.3880 55.7810 C.2 1 STR 0.1055
34
+ 22 O20 23.2120 12.8760 55.0520 O.2 1 STR -0.3916
35
+ 23 C21 21.0090 12.9760 55.8570 C.3 1 STR 0.0097
36
+ 24 H1 20.7461 10.9339 63.0554 H 1 STR 0.0172
37
+ 25 H2 20.5942 9.2345 62.4936 H 1 STR 0.0172
38
+ 26 H3 20.2127 9.3002 64.9134 H 1 STR 0.0483
39
+ 27 H4 21.7468 10.1972 65.1753 H 1 STR 0.0483
40
+ 28 H5 23.6931 6.9544 63.8488 H 1 STR 0.1318
41
+ 29 H6 25.0105 7.4034 62.1267 H 1 STR 0.0450
42
+ 30 H7 25.4986 9.1263 62.2680 H 1 STR 0.0450
43
+ 31 H8 23.7893 7.8301 60.0914 H 1 STR 0.0293
44
+ 32 H9 25.4147 8.5754 59.9199 H 1 STR 0.0293
45
+ 33 H10 24.4557 10.8239 60.3837 H 1 STR 0.0299
46
+ 34 H11 21.8366 9.2187 60.5802 H 1 STR 0.0187
47
+ 35 H12 22.1789 12.2491 60.7828 H 1 STR 0.0259
48
+ 36 H13 20.6461 11.3249 60.9350 H 1 STR 0.0259
49
+ 37 H14 20.9090 12.3701 58.6656 H 1 STR 0.0272
50
+ 38 H15 20.8243 10.5776 58.5834 H 1 STR 0.0272
51
+ 39 H16 22.7898 9.2297 58.3980 H 1 STR 0.0310
52
+ 40 H17 24.9895 8.8682 57.5259 H 1 STR 0.0270
53
+ 41 H18 25.5287 10.5308 57.9404 H 1 STR 0.0270
54
+ 42 H19 23.8966 9.6139 55.5741 H 1 STR 0.0293
55
+ 43 H20 24.7597 11.1725 55.8033 H 1 STR 0.0293
56
+ 44 H21 21.9048 10.4272 56.4422 H 1 STR 0.0535
57
+ 45 H22 23.7073 12.8531 59.5387 H 1 STR 0.0237
58
+ 46 H23 23.2066 13.5499 57.9607 H 1 STR 0.0237
59
+ 47 H24 24.6749 12.5201 58.0624 H 1 STR 0.0237
60
+ 48 H25 23.5220 11.1442 64.0982 H 1 STR 0.0112
61
+ 49 H26 22.8980 12.1810 62.7707 H 1 STR 0.0112
62
+ 50 H27 24.4283 11.2661 62.5521 H 1 STR 0.0112
63
+ 51 H28 20.9480 13.8489 55.1905 H 1 STR 0.0459
64
+ 52 H29 20.8015 13.2889 56.8909 H 1 STR 0.0459
65
+ 53 H30 20.2685 12.2246 55.5457 H 1 STR 0.0459
66
+ @<TRIPOS>BOND
67
+ 1 1 2 1
68
+ 2 1 11 1
69
+ 3 2 3 1
70
+ 4 3 4 2
71
+ 5 3 5 1
72
+ 6 5 6 2
73
+ 7 6 7 1
74
+ 8 6 11 1
75
+ 9 7 8 1
76
+ 10 8 9 1
77
+ 11 9 10 1
78
+ 12 9 15 1
79
+ 13 10 11 1
80
+ 14 10 12 1
81
+ 15 11 20 1
82
+ 16 12 13 1
83
+ 17 13 14 1
84
+ 18 14 15 1
85
+ 19 14 18 1
86
+ 20 14 19 1
87
+ 21 15 16 1
88
+ 22 16 17 1
89
+ 23 17 18 1
90
+ 24 18 21 1
91
+ 25 21 22 2
92
+ 26 21 23 1
93
+ 27 1 24 1
94
+ 28 1 25 1
95
+ 29 2 26 1
96
+ 30 2 27 1
97
+ 31 5 28 1
98
+ 32 7 29 1
99
+ 33 7 30 1
100
+ 34 8 31 1
101
+ 35 8 32 1
102
+ 36 9 33 1
103
+ 37 10 34 1
104
+ 38 12 35 1
105
+ 39 12 36 1
106
+ 40 13 37 1
107
+ 41 13 38 1
108
+ 42 15 39 1
109
+ 43 16 40 1
110
+ 44 16 41 1
111
+ 45 17 42 1
112
+ 46 17 43 1
113
+ 47 18 44 1
114
+ 48 19 45 1
115
+ 49 19 46 1
116
+ 50 19 47 1
117
+ 51 20 48 1
118
+ 52 20 49 1
119
+ 53 20 50 1
120
+ 54 23 51 1
121
+ 55 23 52 1
122
+ 56 23 53 1
123
+ @<TRIPOS>SUBSTRUCTURE
124
+ 1 STR 1
125
+
1a28/1a28_ligand.sdf ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1a28_ligand
2
+ -I-interpret-
3
+
4
+ 53 56 0 0 0 0 0 0 0 0999 V2000
5
+ 21.2060 9.9350 63.0810 C 0 0 0 0 0
6
+ 21.2410 9.4460 64.5510 C 0 0 0 0 0
7
+ 22.0000 8.1250 64.6300 C 0 0 0 0 0
8
+ 21.7010 7.3010 65.5120 O 0 0 0 0 0
9
+ 23.1180 7.8720 63.7340 C 0 0 0 0 0
10
+ 23.4530 8.7270 62.7850 C 0 0 0 0 0
11
+ 24.6970 8.4430 61.9510 C 0 0 0 0 0
12
+ 24.4490 8.6370 60.4430 C 0 0 0 0 0
13
+ 23.7890 9.9970 60.0980 C 0 0 0 0 0
14
+ 22.4340 10.0950 60.8720 C 0 0 0 0 0
15
+ 22.6140 10.0230 62.4340 C 0 0 0 0 0
16
+ 21.6330 11.3540 60.4500 C 0 0 0 0 0
17
+ 21.4320 11.4340 58.9110 C 0 0 0 0 0
18
+ 22.7860 11.4040 58.1690 C 0 0 0 0 0
19
+ 23.4830 10.0600 58.5980 C 0 0 0 0 0
20
+ 24.6740 9.9180 57.6180 C 0 0 0 0 0
21
+ 24.0720 10.4500 56.2670 C 0 0 0 0 0
22
+ 22.7140 11.1490 56.6270 C 0 0 0 0 0
23
+ 23.6590 12.6770 58.4540 C 0 0 0 0 0
24
+ 23.4270 11.2460 63.0070 C 0 0 0 0 0
25
+ 22.3750 12.3880 55.7810 C 0 0 0 0 0
26
+ 23.2120 12.8760 55.0520 O 0 0 0 0 0
27
+ 21.0090 12.9760 55.8570 C 0 0 0 0 0
28
+ 20.7762 10.9367 63.0756 H 0 0 0 0 0
29
+ 20.6223 9.2155 62.5067 H 0 0 0 0 0
30
+ 20.2220 9.3014 64.9100 H 0 0 0 0 0
31
+ 21.7423 10.1904 65.1696 H 0 0 0 0 0
32
+ 23.6936 6.9535 63.8489 H 0 0 0 0 0
33
+ 24.9834 7.4042 62.1150 H 0 0 0 0 0
34
+ 25.4756 9.1415 62.2576 H 0 0 0 0 0
35
+ 23.7690 7.8497 60.1177 H 0 0 0 0 0
36
+ 25.4175 8.6056 59.9438 H 0 0 0 0 0
37
+ 24.4620 10.8093 60.3726 H 0 0 0 0 0
38
+ 21.8538 9.2162 60.5906 H 0 0 0 0 0
39
+ 22.1940 12.2339 60.7647 H 0 0 0 0 0
40
+ 20.6499 11.3029 60.9180 H 0 0 0 0 0
41
+ 20.9261 12.3700 58.6743 H 0 0 0 0 0
42
+ 20.8413 10.5753 58.5921 H 0 0 0 0 0
43
+ 22.8432 9.1821 58.5084 H 0 0 0 0 0
44
+ 25.0464 8.8962 57.5453 H 0 0 0 0 0
45
+ 25.5572 10.4710 57.9379 H 0 0 0 0 0
46
+ 23.9151 9.6336 55.5621 H 0 0 0 0 0
47
+ 24.7547 11.1498 55.7850 H 0 0 0 0 0
48
+ 21.8685 10.5090 56.3748 H 0 0 0 0 0
49
+ 23.1187 13.5665 58.1299 H 0 0 0 0 0
50
+ 23.8637 12.7438 59.5225 H 0 0 0 0 0
51
+ 24.5987 12.6015 57.9068 H 0 0 0 0 0
52
+ 24.4189 11.2648 62.5555 H 0 0 0 0 0
53
+ 22.9018 12.1718 62.7721 H 0 0 0 0 0
54
+ 23.5204 11.1440 64.0882 H 0 0 0 0 0
55
+ 21.0782 14.0100 56.1948 H 0 0 0 0 0
56
+ 20.5460 12.9448 54.8707 H 0 0 0 0 0
57
+ 20.4064 12.4020 56.5609 H 0 0 0 0 0
58
+ 1 2 1 0 0 0
59
+ 1 11 1 0 0 0
60
+ 2 3 1 0 0 0
61
+ 3 4 2 0 0 0
62
+ 3 5 1 0 0 0
63
+ 5 6 2 0 0 0
64
+ 6 7 1 0 0 0
65
+ 6 11 1 0 0 0
66
+ 7 8 1 0 0 0
67
+ 8 9 1 0 0 0
68
+ 9 10 1 0 0 0
69
+ 9 15 1 0 0 0
70
+ 10 11 1 0 0 0
71
+ 10 12 1 0 0 0
72
+ 11 20 1 0 0 0
73
+ 12 13 1 0 0 0
74
+ 13 14 1 0 0 0
75
+ 14 15 1 0 0 0
76
+ 14 18 1 0 0 0
77
+ 14 19 1 0 0 0
78
+ 15 16 1 0 0 0
79
+ 16 17 1 0 0 0
80
+ 17 18 1 0 0 0
81
+ 18 21 1 0 0 0
82
+ 21 22 2 0 0 0
83
+ 21 23 1 0 0 0
84
+ 1 24 1 0 0 0
85
+ 1 25 1 0 0 0
86
+ 2 26 1 0 0 0
87
+ 2 27 1 0 0 0
88
+ 5 28 1 0 0 0
89
+ 7 29 1 0 0 0
90
+ 7 30 1 0 0 0
91
+ 8 31 1 0 0 0
92
+ 8 32 1 0 0 0
93
+ 9 33 1 0 0 0
94
+ 10 34 1 0 0 0
95
+ 12 35 1 0 0 0
96
+ 12 36 1 0 0 0
97
+ 13 37 1 0 0 0
98
+ 13 38 1 0 0 0
99
+ 15 39 1 0 0 0
100
+ 16 40 1 0 0 0
101
+ 16 41 1 0 0 0
102
+ 17 42 1 0 0 0
103
+ 17 43 1 0 0 0
104
+ 18 44 1 0 0 0
105
+ 19 45 1 0 0 0
106
+ 19 46 1 0 0 0
107
+ 19 47 1 0 0 0
108
+ 20 48 1 0 0 0
109
+ 20 49 1 0 0 0
110
+ 20 50 1 0 0 0
111
+ 23 51 1 0 0 0
112
+ 23 52 1 0 0 0
113
+ 23 53 1 0 0 0
114
+ M END
115
+ $$$$
1a28/1a28_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1a28/1a28_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1azm/1azm_ligand.mol2 ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1azm_ligand
7
+ 19 19 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 34.7630 17.1930 -17.9380 C.2 1 AZM 0.2562
14
+ 2 C2 34.4370 16.4480 -20.1450 C.2 1 AZM 0.2252
15
+ 3 C3 32.9390 14.7710 -20.9940 C.2 1 AZM 0.2120
16
+ 4 C4 32.4510 14.0020 -22.1390 C.3 1 AZM 0.0337
17
+ 5 N1 36.4910 17.6300 -15.9610 N.am 1 AZM -0.2565
18
+ 6 N2 35.0660 17.6270 -20.0430 N.2 1 AZM -0.2573
19
+ 7 N3 35.1880 18.0710 -18.7670 N.2 1 AZM -0.2476
20
+ 8 N4 33.7590 15.8350 -21.2140 N.am 1 AZM -0.1925
21
+ 9 O1 34.6720 16.0100 -15.7230 O.2 1 AZM -0.1452
22
+ 10 O2 34.1710 18.4170 -15.6930 O.2 1 AZM -0.1452
23
+ 11 O3 32.5820 14.4290 -19.8630 O.2 1 AZM -0.3804
24
+ 12 S1 34.9540 17.3730 -16.1930 S.o2 1 AZM 0.0991
25
+ 13 S2 34.0480 15.8110 -18.6090 S.3 1 AZM 0.0874
26
+ 14 H1 31.8062 13.1847 -21.7837 H 1 AZM 0.0474
27
+ 15 H2 33.3056 13.5819 -22.6896 H 1 AZM 0.0474
28
+ 16 H3 31.8743 14.6612 -22.8045 H 1 AZM 0.0474
29
+ 17 H4 36.8412 17.7640 -15.0340 H 1 AZM 0.1638
30
+ 18 H5 37.1164 17.6591 -16.7408 H 1 AZM 0.1638
31
+ 19 H6 33.8804 16.1837 -22.1433 H 1 AZM 0.2411
32
+ @<TRIPOS>BOND
33
+ 1 1 7 2
34
+ 2 1 12 1
35
+ 3 13 1 1
36
+ 4 2 6 2
37
+ 5 8 2 1
38
+ 6 2 13 1
39
+ 7 3 4 1
40
+ 8 3 8 am
41
+ 9 3 11 2
42
+ 10 12 5 am
43
+ 11 6 7 1
44
+ 12 12 9 2
45
+ 13 12 10 2
46
+ 14 4 14 1
47
+ 15 4 15 1
48
+ 16 4 16 1
49
+ 17 5 17 1
50
+ 18 5 18 1
51
+ 19 8 19 1
52
+ @<TRIPOS>SUBSTRUCTURE
53
+ 1 AZM 1
54
+
1azm/1azm_ligand.sdf ADDED
@@ -0,0 +1,44 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1azm_ligand
2
+ -I-interpret-
3
+
4
+ 19 19 0 0 0 0 0 0 0 0999 V2000
5
+ 34.7630 17.1930 -17.9380 C 0 0 0 0 0
6
+ 34.4370 16.4480 -20.1450 C 0 0 0 0 0
7
+ 32.9390 14.7710 -20.9940 C 0 0 0 0 0
8
+ 32.4510 14.0020 -22.1390 C 0 0 0 0 0
9
+ 36.4910 17.6300 -15.9610 N 0 0 0 0 0
10
+ 35.0660 17.6270 -20.0430 N 0 0 0 0 0
11
+ 35.1880 18.0710 -18.7670 N 0 0 0 0 0
12
+ 33.7590 15.8350 -21.2140 N 0 0 0 0 0
13
+ 34.6720 16.0100 -15.7230 O 0 0 0 0 0
14
+ 34.1710 18.4170 -15.6930 O 0 0 0 0 0
15
+ 32.5820 14.4290 -19.8630 O 0 0 0 0 0
16
+ 34.9540 17.3730 -16.1930 S 0 0 0 0 0
17
+ 34.0480 15.8110 -18.6090 S 0 0 0 0 0
18
+ 32.7754 12.9658 -22.0439 H 0 0 0 0 0
19
+ 31.3620 14.0423 -22.1645 H 0 0 0 0 0
20
+ 32.8532 14.4271 -23.0586 H 0 0 0 0 0
21
+ 37.0739 16.9003 -15.5508 H 0 0 0 0 0
22
+ 36.9032 18.5261 -16.2210 H 0 0 0 0 0
23
+ 33.8828 16.1907 -22.1619 H 0 0 0 0 0
24
+ 1 7 4 0 0 0
25
+ 1 12 1 0 0 0
26
+ 13 1 4 0 0 0
27
+ 2 6 4 0 0 0
28
+ 8 2 1 0 0 0
29
+ 2 13 4 0 0 0
30
+ 3 4 1 0 0 0
31
+ 3 8 1 0 0 0
32
+ 3 11 2 0 0 0
33
+ 12 5 1 0 0 0
34
+ 6 7 4 0 0 0
35
+ 12 9 2 0 0 0
36
+ 12 10 2 0 0 0
37
+ 4 14 1 0 0 0
38
+ 4 15 1 0 0 0
39
+ 4 16 1 0 0 0
40
+ 5 17 1 0 0 0
41
+ 5 18 1 0 0 0
42
+ 8 19 1 0 0 0
43
+ M END
44
+ $$$$
1azm/1azm_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1azm/1azm_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bxl/1bxl_ligand.mol2 ADDED
@@ -0,0 +1,507 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1bxl_ligand
7
+ 246 245 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N -8.9250 -19.1580 1.8400 N.4 1 GLY 0.2357
14
+ 2 CA -8.2060 -17.9060 1.4680 C.3 1 GLY 0.0545
15
+ 3 C -6.7390 -18.2280 1.1750 C.2 1 GLY 0.2236
16
+ 4 O -6.0240 -18.7330 2.0170 O.2 1 GLY -0.3910
17
+ 5 N -6.2850 -17.9400 -0.0150 N.am 1 GLN -0.2611
18
+ 6 CA -4.8640 -18.2290 -0.3620 C.3 1 GLN 0.1331
19
+ 7 C -4.0360 -16.9490 -0.2340 C.2 1 GLN 0.2041
20
+ 8 O -2.9100 -16.9750 0.2220 O.2 1 GLN -0.3944
21
+ 9 CB -4.7860 -18.7450 -1.8010 C.3 1 GLN 0.0045
22
+ 10 CG -4.3710 -20.2180 -1.7970 C.3 1 GLN 0.0412
23
+ 11 CD -5.6170 -21.1010 -1.8840 C.2 1 GLN 0.1737
24
+ 12 OE1 -6.7120 -20.6570 -1.6020 O.2 1 GLN -0.3973
25
+ 13 NE2 -5.4970 -22.3430 -2.2670 N.am 1 GLN -0.3009
26
+ 14 N -4.5810 -15.8310 -0.6340 N.am 1 VAL -0.2635
27
+ 15 CA -3.8140 -14.5530 -0.5320 C.3 1 VAL 0.1332
28
+ 16 C -3.3270 -14.3630 0.9000 C.2 1 VAL 0.2039
29
+ 17 O -3.8400 -14.9570 1.8280 O.2 1 VAL -0.3944
30
+ 18 CB -4.6960 -13.3650 -0.9300 C.3 1 VAL -0.0063
31
+ 19 CG1 -4.7930 -13.2860 -2.4550 C.3 1 VAL -0.0584
32
+ 20 CG2 -6.0980 -13.5360 -0.3380 C.3 1 VAL -0.0584
33
+ 21 N -2.3340 -13.5420 1.0850 N.am 1 GLY -0.2664
34
+ 22 CA -1.8060 -13.3150 2.4510 C.3 1 GLY 0.1201
35
+ 23 C -0.6750 -14.3100 2.7130 C.2 1 GLY 0.2007
36
+ 24 O 0.4220 -13.9380 3.0800 O.2 1 GLY -0.3947
37
+ 25 N -0.9340 -15.5750 2.5210 N.am 1 ARG -0.2640
38
+ 26 CA 0.1230 -16.5970 2.7510 C.3 1 ARG 0.1311
39
+ 27 C 1.2130 -16.4310 1.6910 C.2 1 ARG 0.2039
40
+ 28 O 2.3800 -16.6590 1.9410 O.2 1 ARG -0.3944
41
+ 29 CB -0.4920 -17.9950 2.6420 C.3 1 ARG -0.0092
42
+ 30 CG -0.7840 -18.5400 4.0420 C.3 1 ARG -0.0156
43
+ 31 CD 0.5270 -18.7090 4.8120 C.3 1 ARG 0.0627
44
+ 32 NE 0.5020 -19.9960 5.5620 N.pl3 1 ARG -0.2723
45
+ 33 CZ 1.6200 -20.6070 5.8460 C.cat 1 ARG 0.2882
46
+ 34 NH1 2.4730 -20.8780 4.8960 N.pl3 1 ARG -0.2849
47
+ 35 NH2 1.8850 -20.9450 7.0780 N.pl3 1 ARG -0.2849
48
+ 36 N 0.8370 -16.0300 0.5070 N.am 1 GLN -0.2636
49
+ 37 CA 1.8420 -15.8410 -0.5760 C.3 1 GLN 0.1330
50
+ 38 C 2.3260 -14.3900 -0.5630 C.2 1 GLN 0.2040
51
+ 39 O 3.4600 -14.0980 -0.8900 O.2 1 GLN -0.3944
52
+ 40 CB 1.1950 -16.1540 -1.9280 C.3 1 GLN 0.0045
53
+ 41 CG 1.2950 -17.6560 -2.2060 C.3 1 GLN 0.0412
54
+ 42 CD -0.0940 -18.2880 -2.0960 C.2 1 GLN 0.1737
55
+ 43 OE1 -1.0770 -17.6960 -2.4930 O.2 1 GLN -0.3973
56
+ 44 NE2 -0.2170 -19.4760 -1.5700 N.am 1 GLN -0.3009
57
+ 45 N 1.4720 -13.4770 -0.1850 N.am 1 LEU -0.2637
58
+ 46 CA 1.8790 -12.0440 -0.1460 C.3 1 LEU 0.1312
59
+ 47 C 3.1310 -11.8950 0.7220 C.2 1 LEU 0.2039
60
+ 48 O 3.9130 -10.9820 0.5470 O.2 1 LEU -0.3944
61
+ 49 CB 0.7440 -11.2060 0.4490 C.3 1 LEU -0.0101
62
+ 50 CG 0.0470 -10.4130 -0.6600 C.3 1 LEU -0.0425
63
+ 51 CD1 -1.2740 -11.0920 -1.0240 C.3 1 LEU -0.0625
64
+ 52 CD2 -0.2330 -8.9910 -0.1680 C.3 1 LEU -0.0625
65
+ 53 N 3.3290 -12.7840 1.6590 N.am 1 ALA -0.2640
66
+ 54 CA 4.5310 -12.6890 2.5330 C.3 1 ALA 0.1282
67
+ 55 C 5.7130 -13.3720 1.8420 C.2 1 ALA 0.2036
68
+ 56 O 6.8490 -12.9660 1.9870 O.2 1 ALA -0.3944
69
+ 57 CB 4.2480 -13.3850 3.8660 C.3 1 ALA -0.0244
70
+ 58 N 5.4530 -14.4060 1.0890 N.am 1 ILE -0.2635
71
+ 59 CA 6.5610 -15.1140 0.3870 C.3 1 ILE 0.1335
72
+ 60 C 7.3240 -14.1170 -0.4870 C.2 1 ILE 0.2042
73
+ 61 O 8.5280 -13.9930 -0.3950 O.2 1 ILE -0.3944
74
+ 62 CB 5.9810 -16.2240 -0.4920 C.3 1 ILE -0.0037
75
+ 63 CG1 5.9020 -17.5220 0.3150 C.3 1 ILE -0.0491
76
+ 64 CG2 6.8830 -16.4360 -1.7090 C.3 1 ILE -0.0582
77
+ 65 CD1 4.6990 -18.3420 -0.1530 C.3 1 ILE -0.0648
78
+ 66 N 6.6330 -13.4050 -1.3330 N.am 1 ILE -0.2635
79
+ 67 CA 7.3240 -12.4160 -2.2090 C.3 1 ILE 0.1335
80
+ 68 C 8.1330 -11.4460 -1.3460 C.2 1 ILE 0.2040
81
+ 69 O 9.1410 -10.9230 -1.7700 O.2 1 ILE -0.3944
82
+ 70 CB 6.2890 -11.6260 -3.0110 C.3 1 ILE -0.0037
83
+ 71 CG1 5.3050 -10.9600 -2.0500 C.3 1 ILE -0.0491
84
+ 72 CG2 5.5350 -12.5720 -3.9430 C.3 1 ILE -0.0582
85
+ 73 CD1 4.0190 -10.6090 -2.7970 C.3 1 ILE -0.0648
86
+ 74 N 7.6950 -11.1990 -0.1400 N.am 1 GLY -0.2664
87
+ 75 CA 8.4330 -10.2580 0.7540 C.3 1 GLY 0.1201
88
+ 76 C 9.9080 -10.6590 0.8430 C.2 1 GLY 0.2008
89
+ 77 O 10.7900 -9.8270 0.7690 O.2 1 GLY -0.3947
90
+ 78 N 10.1850 -11.9230 1.0050 N.am 1 ASP -0.2624
91
+ 79 CA 11.6050 -12.3690 1.1010 C.3 1 ASP 0.1423
92
+ 80 C 12.3770 -11.9050 -0.1370 C.2 1 ASP 0.2057
93
+ 81 O 13.3540 -11.1900 -0.0390 O.2 1 ASP -0.3943
94
+ 82 CB 11.6540 -13.8960 1.1900 C.3 1 ASP 0.0406
95
+ 83 CG 12.9440 -14.3270 1.8920 C.2 1 ASP 0.0393
96
+ 84 OD1 13.6780 -13.4560 2.3280 O.co2 1 ASP -0.5688
97
+ 85 OD2 13.1760 -15.5220 1.9810 O.co2 1 ASP -0.5688
98
+ 86 N 11.9460 -12.3070 -1.3010 N.am 1 ASP -0.2621
99
+ 87 CA 12.6540 -11.8930 -2.5470 C.3 1 ASP 0.1423
100
+ 88 C 12.7230 -10.3630 -2.6320 C.2 1 ASP 0.2056
101
+ 89 O 13.5650 -9.8110 -3.3130 O.2 1 ASP -0.3943
102
+ 90 CB 11.8980 -12.4340 -3.7620 C.3 1 ASP 0.0406
103
+ 91 CG 12.8990 -12.8630 -4.8370 C.2 1 ASP 0.0393
104
+ 92 OD1 14.0210 -12.3860 -4.7980 O.co2 1 ASP -0.5688
105
+ 93 OD2 12.5250 -13.6600 -5.6820 O.co2 1 ASP -0.5688
106
+ 94 N 11.8470 -9.6710 -1.9530 N.am 1 ILE -0.2634
107
+ 95 CA 11.8700 -8.1830 -2.0040 C.3 1 ILE 0.1335
108
+ 96 C 11.8220 -7.6210 -0.5820 C.2 1 ILE 0.2043
109
+ 97 O 10.9830 -6.8060 -0.2540 O.2 1 ILE -0.3944
110
+ 98 CB 10.6550 -7.6850 -2.7900 C.3 1 ILE -0.0037
111
+ 99 CG1 9.3760 -8.2170 -2.1400 C.3 1 ILE -0.0491
112
+ 100 CG2 10.7350 -8.1920 -4.2310 C.3 1 ILE -0.0582
113
+ 101 CD1 8.3980 -7.0640 -1.9120 C.3 1 ILE -0.0648
114
+ 102 N 12.7160 -8.0490 0.2670 N.am 1 ASN -0.2616
115
+ 103 CA 12.7190 -7.5380 1.6670 C.3 1 ASN 0.1475
116
+ 104 C 13.8290 -6.4980 1.8300 C.2 1 ASN 0.2057
117
+ 105 O 14.9970 -6.8280 1.8880 O.2 1 ASN -0.3942
118
+ 106 CB 12.9630 -8.6990 2.6330 C.3 1 ASN 0.0773
119
+ 107 CG 12.5260 -8.2920 4.0410 C.2 1 ASN 0.1780
120
+ 108 OD1 11.6460 -7.4700 4.2020 O.2 1 ASN -0.3970
121
+ 109 ND2 13.1070 -8.8370 5.0740 N.am 1 ASN -0.3007
122
+ 110 N 13.4740 -5.2440 1.9060 N.am 1 ARG -0.2693
123
+ 111 CA 14.5110 -4.1860 2.0670 C.3 1 ARG 0.0945
124
+ 112 C 15.5450 -4.3090 0.9450 C.2 1 ARG 0.0601
125
+ 113 O 16.5540 -4.9580 1.1660 O.co2 1 ARG -0.5666
126
+ 114 CB 15.2030 -4.3530 3.4210 C.3 1 ARG -0.0148
127
+ 115 CG 16.3050 -3.3020 3.5640 C.3 1 ARG -0.0162
128
+ 116 CD 17.6550 -3.9970 3.7440 C.3 1 ARG 0.0627
129
+ 117 NE 18.5470 -3.1410 4.5760 N.pl3 1 ARG -0.2723
130
+ 118 CZ 19.5700 -3.6680 5.1910 C.cat 1 ARG 0.2882
131
+ 119 NH1 20.5650 -4.1560 4.5010 N.pl3 1 ARG -0.2849
132
+ 120 NH2 19.5980 -3.7080 6.4950 N.pl3 1 ARG -0.2849
133
+ 121 OXT 15.3090 -3.7540 -0.1150 O.co2 1 ARG -0.5666
134
+ 122 H1 -9.8913 -18.9458 2.0330 H 1 GLY 0.2012
135
+ 123 H2 -8.4987 -19.5591 2.6606 H 1 GLY 0.2012
136
+ 124 H3 -8.8711 -19.8155 1.0779 H 1 GLY 0.2012
137
+ 125 H4 -8.2648 -17.1885 2.2997 H 1 GLY 0.1061
138
+ 126 H5 -8.6712 -17.4683 0.5725 H 1 GLY 0.1061
139
+ 127 H6 -6.8908 -17.5253 -0.6940 H 1 GLN 0.1884
140
+ 128 H7 -4.4671 -18.9923 0.3234 H 1 GLN 0.0801
141
+ 129 H8 -4.0437 -18.1572 -2.3609 H 1 GLN 0.0337
142
+ 130 H9 -5.7710 -18.6436 -2.2801 H 1 GLN 0.0337
143
+ 131 H10 -3.8269 -20.4428 -0.8678 H 1 GLN 0.0504
144
+ 132 H11 -3.7197 -20.4175 -2.6607 H 1 GLN 0.0504
145
+ 133 H12 -6.3057 -22.9281 -2.3270 H 1 GLN 0.1814
146
+ 134 H13 -4.5963 -22.7095 -2.5004 H 1 GLN 0.1814
147
+ 135 H14 -5.5087 -15.8307 -1.0073 H 1 VAL 0.1883
148
+ 136 H15 -2.9470 -14.5996 -1.2074 H 1 VAL 0.0802
149
+ 137 H16 -4.2496 -12.4364 -0.5446 H 1 VAL 0.0343
150
+ 138 H17 -5.4265 -12.4326 -2.7384 H 1 VAL 0.0234
151
+ 139 H18 -5.2351 -14.2155 -2.8430 H 1 VAL 0.0234
152
+ 140 H19 -3.7872 -13.1530 -2.8800 H 1 VAL 0.0234
153
+ 141 H20 -6.0286 -13.5928 0.7583 H 1 VAL 0.0234
154
+ 142 H21 -6.5492 -14.4614 -0.7253 H 1 VAL 0.0234
155
+ 143 H22 -6.7232 -12.6766 -0.6217 H 1 VAL 0.0234
156
+ 144 H23 -1.9276 -13.0647 0.3058 H 1 GLY 0.1881
157
+ 145 H24 -2.6089 -13.4655 3.1876 H 1 GLY 0.0763
158
+ 146 H25 -1.4211 -12.2878 2.5328 H 1 GLY 0.0763
159
+ 147 H26 -1.8443 -15.8578 2.2188 H 1 ARG 0.1883
160
+ 148 H27 0.5575 -16.4626 3.7526 H 1 ARG 0.0800
161
+ 149 H28 0.2125 -18.6655 2.1282 H 1 ARG 0.0313
162
+ 150 H29 -1.4291 -17.9387 2.0687 H 1 ARG 0.0313
163
+ 151 H30 -1.2870 -19.5146 3.9577 H 1 ARG 0.0301
164
+ 152 H31 -1.4361 -17.8362 4.5800 H 1 ARG 0.0301
165
+ 153 H32 0.6466 -17.8751 5.5193 H 1 ARG 0.0689
166
+ 154 H33 1.3694 -18.7135 4.1047 H 1 ARG 0.0689
167
+ 155 H34 -0.3970 -20.4035 5.8563 H 1 ARG 0.2642
168
+ 156 H35 3.3556 -21.3601 5.1185 H 1 ARG 0.2615
169
+ 157 H36 2.2635 -20.6098 3.9238 H 1 ARG 0.2615
170
+ 158 H37 1.2113 -20.7308 7.8271 H 1 ARG 0.2615
171
+ 159 H38 2.7679 -21.4261 7.3015 H 1 ARG 0.2615
172
+ 160 H39 -0.1297 -15.8490 0.3263 H 1 GLN 0.1883
173
+ 161 H40 2.6948 -16.5158 -0.4110 H 1 GLN 0.0801
174
+ 162 H41 1.7166 -15.5988 -2.7215 H 1 GLN 0.0337
175
+ 163 H42 0.1367 -15.8549 -1.9061 H 1 GLN 0.0337
176
+ 164 H43 1.9687 -18.1210 -1.4712 H 1 GLN 0.0504
177
+ 165 H44 1.6914 -17.8158 -3.2196 H 1 GLN 0.0504
178
+ 166 H45 -1.1204 -19.8979 -1.4935 H 1 GLN 0.1814
179
+ 167 H46 0.5922 -19.9644 -1.2434 H 1 GLN 0.1814
180
+ 168 H47 0.5439 -13.7399 0.0786 H 1 LEU 0.1883
181
+ 169 H48 2.0959 -11.6960 -1.1667 H 1 LEU 0.0800
182
+ 170 H49 1.1566 -10.5082 1.1925 H 1 LEU 0.0315
183
+ 171 H50 0.0153 -11.8713 0.9352 H 1 LEU 0.0315
184
+ 172 H51 0.6964 -10.3742 -1.5470 H 1 LEU 0.0298
185
+ 173 H52 -1.7726 -10.5205 -1.8207 H 1 LEU 0.0232
186
+ 174 H53 -1.9240 -11.1287 -0.1373 H 1 LEU 0.0232
187
+ 175 H54 -1.0756 -12.1151 -1.3759 H 1 LEU 0.0232
188
+ 176 H55 0.7159 -8.5004 0.0945 H 1 LEU 0.0232
189
+ 177 H56 -0.8826 -9.0310 0.7188 H 1 LEU 0.0232
190
+ 178 H57 -0.7334 -8.4196 -0.9636 H 1 LEU 0.0232
191
+ 179 H58 2.6735 -13.5279 1.7891 H 1 ALA 0.1883
192
+ 180 H59 4.7717 -11.6311 2.7146 H 1 ALA 0.0797
193
+ 181 H60 5.1357 -13.3150 4.5119 H 1 ALA 0.0277
194
+ 182 H61 4.0097 -14.4433 3.6838 H 1 ALA 0.0277
195
+ 183 H62 3.3953 -12.8970 4.3607 H 1 ALA 0.0277
196
+ 184 H63 4.5105 -14.7231 0.9831 H 1 ILE 0.1883
197
+ 185 H64 7.2454 -15.5525 1.1282 H 1 ILE 0.0803
198
+ 186 H65 4.9733 -15.9379 -0.8275 H 1 ILE 0.0345
199
+ 187 H66 5.7897 -17.2834 1.3829 H 1 ILE 0.0267
200
+ 188 H67 6.8232 -18.1040 0.1642 H 1 ILE 0.0267
201
+ 189 H68 6.9404 -15.5035 -2.2897 H 1 ILE 0.0235
202
+ 190 H69 6.4664 -17.2354 -2.3394 H 1 ILE 0.0235
203
+ 191 H70 7.8908 -16.7214 -1.3732 H 1 ILE 0.0235
204
+ 192 H71 4.6429 -19.2747 0.4274 H 1 ILE 0.0230
205
+ 193 H72 4.8111 -18.5809 -1.2209 H 1 ILE 0.0230
206
+ 194 H73 3.7777 -17.7603 -0.0021 H 1 ILE 0.0230
207
+ 195 H74 5.6418 -13.5220 -1.3942 H 1 ILE 0.1883
208
+ 196 H75 7.9977 -12.9456 -2.8987 H 1 ILE 0.0803
209
+ 197 H76 6.7981 -10.8543 -3.6071 H 1 ILE 0.0345
210
+ 198 H77 5.7545 -10.0421 -1.6433 H 1 ILE 0.0267
211
+ 199 H78 5.0731 -11.6509 -1.2261 H 1 ILE 0.0267
212
+ 200 H79 6.2455 -13.0499 -4.6335 H 1 ILE 0.0235
213
+ 201 H80 4.7904 -12.0030 -4.5190 H 1 ILE 0.0235
214
+ 202 H81 5.0261 -13.3446 -3.3479 H 1 ILE 0.0235
215
+ 203 H82 3.3117 -10.1297 -2.1041 H 1 ILE 0.0230
216
+ 204 H83 3.5690 -11.5267 -3.2037 H 1 ILE 0.0230
217
+ 205 H84 4.2505 -9.9179 -3.6208 H 1 ILE 0.0230
218
+ 206 H85 6.8604 -11.6429 0.1862 H 1 GLY 0.1881
219
+ 207 H86 7.9874 -10.2873 1.7593 H 1 GLY 0.0763
220
+ 208 H87 8.3578 -9.2380 0.3491 H 1 GLY 0.0763
221
+ 209 H88 9.4453 -12.5933 1.0649 H 1 ASP 0.1884
222
+ 210 H89 12.0641 -11.9349 2.0014 H 1 ASP 0.0819
223
+ 211 H90 11.6282 -14.3230 0.1766 H 1 ASP 0.0478
224
+ 212 H91 10.7871 -14.2576 1.7625 H 1 ASP 0.0478
225
+ 213 H92 11.1387 -12.8944 -1.3580 H 1 ASP 0.1884
226
+ 214 H93 13.6747 -12.3029 -2.5383 H 1 ASP 0.0819
227
+ 215 H94 11.2417 -11.6486 -4.1649 H 1 ASP 0.0478
228
+ 216 H95 11.2908 -13.3001 -3.4601 H 1 ASP 0.0478
229
+ 217 H96 11.1604 -10.1412 -1.3985 H 1 ILE 0.1883
230
+ 218 H97 12.7922 -7.8466 -2.5004 H 1 ILE 0.0803
231
+ 219 H98 10.6406 -6.5851 -2.7867 H 1 ILE 0.0345
232
+ 220 H99 9.6227 -8.6838 -1.1750 H 1 ILE 0.0267
233
+ 221 H100 8.9130 -8.9643 -2.8011 H 1 ILE 0.0267
234
+ 222 H101 11.6532 -7.8121 -4.7029 H 1 ILE 0.0235
235
+ 223 H102 9.8594 -7.8365 -4.7939 H 1 ILE 0.0235
236
+ 224 H103 10.7501 -9.2919 -4.2324 H 1 ILE 0.0235
237
+ 225 H104 7.4797 -7.4491 -1.4447 H 1 ILE 0.0230
238
+ 226 H105 8.1504 -6.5969 -2.8766 H 1 ILE 0.0230
239
+ 227 H106 8.8602 -6.3165 -1.2505 H 1 ILE 0.0230
240
+ 228 H107 13.3990 -8.7198 -0.0219 H 1 ASN 0.1885
241
+ 229 H108 11.7468 -7.0741 1.8896 H 1 ASN 0.0826
242
+ 230 H109 14.0337 -8.9511 2.6401 H 1 ASN 0.0551
243
+ 231 H110 12.3822 -9.5747 2.3078 H 1 ASN 0.0551
244
+ 232 H111 12.8286 -8.5777 5.9988 H 1 ASN 0.1814
245
+ 233 H112 13.8308 -9.5141 4.9411 H 1 ASN 0.1814
246
+ 234 H113 12.5071 -4.9937 1.8562 H 1 ARG 0.1875
247
+ 235 H114 14.0346 -3.1957 2.0189 H 1 ARG 0.0726
248
+ 236 H115 15.6447 -5.3583 3.4854 H 1 ARG 0.0307
249
+ 237 H116 14.4663 -4.2238 4.2276 H 1 ARG 0.0307
250
+ 238 H117 16.0980 -2.6712 4.4411 H 1 ARG 0.0301
251
+ 239 H118 16.3332 -2.6756 2.6603 H 1 ARG 0.0301
252
+ 240 H119 18.1175 -4.1604 2.7595 H 1 ARG 0.0689
253
+ 241 H120 17.5052 -4.9653 4.2440 H 1 ARG 0.0689
254
+ 242 H121 18.3559 -2.1329 4.6656 H 1 ARG 0.2642
255
+ 243 H122 21.3728 -4.5721 4.9859 H 1 ARG 0.2615
256
+ 244 H123 20.5422 -4.1249 3.4717 H 1 ARG 0.2615
257
+ 245 H124 18.8128 -3.3229 7.0390 H 1 ARG 0.2615
258
+ 246 H125 20.4053 -4.1247 6.9802 H 1 ARG 0.2615
259
+ @<TRIPOS>BOND
260
+ 1 1 2 1
261
+ 2 2 3 1
262
+ 3 3 4 2
263
+ 4 3 5 am
264
+ 5 5 6 1
265
+ 6 6 7 1
266
+ 7 6 9 1
267
+ 8 7 8 2
268
+ 9 7 14 am
269
+ 10 9 10 1
270
+ 11 10 11 1
271
+ 12 11 12 2
272
+ 13 11 13 am
273
+ 14 14 15 1
274
+ 15 15 16 1
275
+ 16 15 18 1
276
+ 17 16 17 2
277
+ 18 16 21 am
278
+ 19 18 19 1
279
+ 20 18 20 1
280
+ 21 21 22 1
281
+ 22 22 23 1
282
+ 23 23 24 2
283
+ 24 23 25 am
284
+ 25 25 26 1
285
+ 26 26 27 1
286
+ 27 26 29 1
287
+ 28 27 28 2
288
+ 29 27 36 am
289
+ 30 29 30 1
290
+ 31 30 31 1
291
+ 32 31 32 1
292
+ 33 32 33 ar
293
+ 34 33 34 ar
294
+ 35 33 35 ar
295
+ 36 36 37 1
296
+ 37 37 38 1
297
+ 38 37 40 1
298
+ 39 38 39 2
299
+ 40 38 45 am
300
+ 41 40 41 1
301
+ 42 41 42 1
302
+ 43 42 43 2
303
+ 44 42 44 am
304
+ 45 45 46 1
305
+ 46 46 47 1
306
+ 47 46 49 1
307
+ 48 47 48 2
308
+ 49 47 53 am
309
+ 50 49 50 1
310
+ 51 50 51 1
311
+ 52 50 52 1
312
+ 53 53 54 1
313
+ 54 54 55 1
314
+ 55 54 57 1
315
+ 56 55 56 2
316
+ 57 55 58 am
317
+ 58 58 59 1
318
+ 59 59 60 1
319
+ 60 59 62 1
320
+ 61 60 61 2
321
+ 62 60 66 am
322
+ 63 62 63 1
323
+ 64 62 64 1
324
+ 65 63 65 1
325
+ 66 66 67 1
326
+ 67 67 68 1
327
+ 68 67 70 1
328
+ 69 68 69 2
329
+ 70 68 74 am
330
+ 71 70 71 1
331
+ 72 70 72 1
332
+ 73 71 73 1
333
+ 74 74 75 1
334
+ 75 75 76 1
335
+ 76 76 77 2
336
+ 77 76 78 am
337
+ 78 78 79 1
338
+ 79 79 80 1
339
+ 80 79 82 1
340
+ 81 80 81 2
341
+ 82 80 86 am
342
+ 83 82 83 1
343
+ 84 83 84 ar
344
+ 85 83 85 ar
345
+ 86 86 87 1
346
+ 87 87 88 1
347
+ 88 87 90 1
348
+ 89 88 89 2
349
+ 90 88 94 am
350
+ 91 90 91 1
351
+ 92 91 92 ar
352
+ 93 91 93 ar
353
+ 94 94 95 1
354
+ 95 95 96 1
355
+ 96 95 98 1
356
+ 97 96 97 2
357
+ 98 96 102 am
358
+ 99 98 99 1
359
+ 100 98 100 1
360
+ 101 99 101 1
361
+ 102 102 103 1
362
+ 103 103 104 1
363
+ 104 103 106 1
364
+ 105 104 105 2
365
+ 106 104 110 am
366
+ 107 106 107 1
367
+ 108 107 108 2
368
+ 109 107 109 am
369
+ 110 110 111 1
370
+ 111 111 112 1
371
+ 112 111 114 1
372
+ 113 112 113 ar
373
+ 114 112 121 ar
374
+ 115 114 115 1
375
+ 116 115 116 1
376
+ 117 116 117 1
377
+ 118 117 118 ar
378
+ 119 118 119 ar
379
+ 120 118 120 ar
380
+ 121 1 122 1
381
+ 122 1 123 1
382
+ 123 1 124 1
383
+ 124 2 125 1
384
+ 125 2 126 1
385
+ 126 5 127 1
386
+ 127 6 128 1
387
+ 128 9 129 1
388
+ 129 9 130 1
389
+ 130 10 131 1
390
+ 131 10 132 1
391
+ 132 13 133 1
392
+ 133 13 134 1
393
+ 134 14 135 1
394
+ 135 15 136 1
395
+ 136 18 137 1
396
+ 137 19 138 1
397
+ 138 19 139 1
398
+ 139 19 140 1
399
+ 140 20 141 1
400
+ 141 20 142 1
401
+ 142 20 143 1
402
+ 143 21 144 1
403
+ 144 22 145 1
404
+ 145 22 146 1
405
+ 146 25 147 1
406
+ 147 26 148 1
407
+ 148 29 149 1
408
+ 149 29 150 1
409
+ 150 30 151 1
410
+ 151 30 152 1
411
+ 152 31 153 1
412
+ 153 31 154 1
413
+ 154 32 155 1
414
+ 155 34 156 1
415
+ 156 34 157 1
416
+ 157 35 158 1
417
+ 158 35 159 1
418
+ 159 36 160 1
419
+ 160 37 161 1
420
+ 161 40 162 1
421
+ 162 40 163 1
422
+ 163 41 164 1
423
+ 164 41 165 1
424
+ 165 44 166 1
425
+ 166 44 167 1
426
+ 167 45 168 1
427
+ 168 46 169 1
428
+ 169 49 170 1
429
+ 170 49 171 1
430
+ 171 50 172 1
431
+ 172 51 173 1
432
+ 173 51 174 1
433
+ 174 51 175 1
434
+ 175 52 176 1
435
+ 176 52 177 1
436
+ 177 52 178 1
437
+ 178 53 179 1
438
+ 179 54 180 1
439
+ 180 57 181 1
440
+ 181 57 182 1
441
+ 182 57 183 1
442
+ 183 58 184 1
443
+ 184 59 185 1
444
+ 185 62 186 1
445
+ 186 63 187 1
446
+ 187 63 188 1
447
+ 188 64 189 1
448
+ 189 64 190 1
449
+ 190 64 191 1
450
+ 191 65 192 1
451
+ 192 65 193 1
452
+ 193 65 194 1
453
+ 194 66 195 1
454
+ 195 67 196 1
455
+ 196 70 197 1
456
+ 197 71 198 1
457
+ 198 71 199 1
458
+ 199 72 200 1
459
+ 200 72 201 1
460
+ 201 72 202 1
461
+ 202 73 203 1
462
+ 203 73 204 1
463
+ 204 73 205 1
464
+ 205 74 206 1
465
+ 206 75 207 1
466
+ 207 75 208 1
467
+ 208 78 209 1
468
+ 209 79 210 1
469
+ 210 82 211 1
470
+ 211 82 212 1
471
+ 212 86 213 1
472
+ 213 87 214 1
473
+ 214 90 215 1
474
+ 215 90 216 1
475
+ 216 94 217 1
476
+ 217 95 218 1
477
+ 218 98 219 1
478
+ 219 99 220 1
479
+ 220 99 221 1
480
+ 221 100 222 1
481
+ 222 100 223 1
482
+ 223 100 224 1
483
+ 224 101 225 1
484
+ 225 101 226 1
485
+ 226 101 227 1
486
+ 227 102 228 1
487
+ 228 103 229 1
488
+ 229 106 230 1
489
+ 230 106 231 1
490
+ 231 109 232 1
491
+ 232 109 233 1
492
+ 233 110 234 1
493
+ 234 111 235 1
494
+ 235 114 236 1
495
+ 236 114 237 1
496
+ 237 115 238 1
497
+ 238 115 239 1
498
+ 239 116 240 1
499
+ 240 116 241 1
500
+ 241 117 242 1
501
+ 242 119 243 1
502
+ 243 119 244 1
503
+ 244 120 245 1
504
+ 245 120 246 1
505
+ @<TRIPOS>SUBSTRUCTURE
506
+ 1 GLY 1
507
+
1bxl/1bxl_ligand.sdf ADDED
@@ -0,0 +1,499 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1bxl_ligand
2
+ -I-interpret-
3
+
4
+ 247246 0 0 0 0 0 0 0 0999 V2000
5
+ -8.9250 -19.1580 1.8400 N 0 3 0 0 0
6
+ -8.2060 -17.9060 1.4680 C 0 0 0 0 0
7
+ -6.7390 -18.2280 1.1750 C 0 0 0 0 0
8
+ -6.0240 -18.7330 2.0170 O 0 0 0 0 0
9
+ -6.2850 -17.9400 -0.0150 N 0 0 0 0 0
10
+ -4.8640 -18.2290 -0.3620 C 0 0 0 0 0
11
+ -4.0360 -16.9490 -0.2340 C 0 0 0 0 0
12
+ -2.9100 -16.9750 0.2220 O 0 0 0 0 0
13
+ -4.7860 -18.7450 -1.8010 C 0 0 0 0 0
14
+ -4.3710 -20.2180 -1.7970 C 0 0 0 0 0
15
+ -5.6170 -21.1010 -1.8840 C 0 0 0 0 0
16
+ -6.7120 -20.6570 -1.6020 O 0 0 0 0 0
17
+ -5.4970 -22.3430 -2.2670 N 0 0 0 0 0
18
+ -4.5810 -15.8310 -0.6340 N 0 0 0 0 0
19
+ -3.8140 -14.5530 -0.5320 C 0 0 0 0 0
20
+ -3.3270 -14.3630 0.9000 C 0 0 0 0 0
21
+ -3.8400 -14.9570 1.8280 O 0 0 0 0 0
22
+ -4.6960 -13.3650 -0.9300 C 0 0 0 0 0
23
+ -4.7930 -13.2860 -2.4550 C 0 0 0 0 0
24
+ -6.0980 -13.5360 -0.3380 C 0 0 0 0 0
25
+ -2.3340 -13.5420 1.0850 N 0 0 0 0 0
26
+ -1.8060 -13.3150 2.4510 C 0 0 0 0 0
27
+ -0.6750 -14.3100 2.7130 C 0 0 0 0 0
28
+ 0.4220 -13.9380 3.0800 O 0 0 0 0 0
29
+ -0.9340 -15.5750 2.5210 N 0 0 0 0 0
30
+ 0.1230 -16.5970 2.7510 C 0 0 0 0 0
31
+ 1.2130 -16.4310 1.6910 C 0 0 0 0 0
32
+ 2.3800 -16.6590 1.9410 O 0 0 0 0 0
33
+ -0.4920 -17.9950 2.6420 C 0 0 0 0 0
34
+ -0.7840 -18.5400 4.0420 C 0 0 0 0 0
35
+ 0.5270 -18.7090 4.8120 C 0 0 0 0 0
36
+ 0.5020 -19.9960 5.5620 N 0 0 0 0 0
37
+ 1.6200 -20.6070 5.8460 C 0 0 0 0 0
38
+ 2.4730 -20.8780 4.8960 N 0 0 0 0 0
39
+ 1.8850 -20.9450 7.0780 N 0 0 0 0 0
40
+ 0.8370 -16.0300 0.5070 N 0 0 0 0 0
41
+ 1.8420 -15.8410 -0.5760 C 0 0 0 0 0
42
+ 2.3260 -14.3900 -0.5630 C 0 0 0 0 0
43
+ 3.4600 -14.0980 -0.8900 O 0 0 0 0 0
44
+ 1.1950 -16.1540 -1.9280 C 0 0 0 0 0
45
+ 1.2950 -17.6560 -2.2060 C 0 0 0 0 0
46
+ -0.0940 -18.2880 -2.0960 C 0 0 0 0 0
47
+ -1.0770 -17.6960 -2.4930 O 0 0 0 0 0
48
+ -0.2170 -19.4760 -1.5700 N 0 0 0 0 0
49
+ 1.4720 -13.4770 -0.1850 N 0 0 0 0 0
50
+ 1.8790 -12.0440 -0.1460 C 0 0 0 0 0
51
+ 3.1310 -11.8950 0.7220 C 0 0 0 0 0
52
+ 3.9130 -10.9820 0.5470 O 0 0 0 0 0
53
+ 0.7440 -11.2060 0.4490 C 0 0 0 0 0
54
+ 0.0470 -10.4130 -0.6600 C 0 0 0 0 0
55
+ -1.2740 -11.0920 -1.0240 C 0 0 0 0 0
56
+ -0.2330 -8.9910 -0.1680 C 0 0 0 0 0
57
+ 3.3290 -12.7840 1.6590 N 0 0 0 0 0
58
+ 4.5310 -12.6890 2.5330 C 0 0 0 0 0
59
+ 5.7130 -13.3720 1.8420 C 0 0 0 0 0
60
+ 6.8490 -12.9660 1.9870 O 0 0 0 0 0
61
+ 4.2480 -13.3850 3.8660 C 0 0 0 0 0
62
+ 5.4530 -14.4060 1.0890 N 0 0 0 0 0
63
+ 6.5610 -15.1140 0.3870 C 0 0 0 0 0
64
+ 7.3240 -14.1170 -0.4870 C 0 0 0 0 0
65
+ 8.5280 -13.9930 -0.3950 O 0 0 0 0 0
66
+ 5.9810 -16.2240 -0.4920 C 0 0 0 0 0
67
+ 5.9020 -17.5220 0.3150 C 0 0 0 0 0
68
+ 6.8830 -16.4360 -1.7090 C 0 0 0 0 0
69
+ 4.6990 -18.3420 -0.1530 C 0 0 0 0 0
70
+ 6.6330 -13.4050 -1.3330 N 0 0 0 0 0
71
+ 7.3240 -12.4160 -2.2090 C 0 0 0 0 0
72
+ 8.1330 -11.4460 -1.3460 C 0 0 0 0 0
73
+ 9.1410 -10.9230 -1.7700 O 0 0 0 0 0
74
+ 6.2890 -11.6260 -3.0110 C 0 0 0 0 0
75
+ 5.3050 -10.9600 -2.0500 C 0 0 0 0 0
76
+ 5.5350 -12.5720 -3.9430 C 0 0 0 0 0
77
+ 4.0190 -10.6090 -2.7970 C 0 0 0 0 0
78
+ 7.6950 -11.1990 -0.1400 N 0 0 0 0 0
79
+ 8.4330 -10.2580 0.7540 C 0 0 0 0 0
80
+ 9.9080 -10.6590 0.8430 C 0 0 0 0 0
81
+ 10.7900 -9.8270 0.7690 O 0 0 0 0 0
82
+ 10.1850 -11.9230 1.0050 N 0 0 0 0 0
83
+ 11.6050 -12.3690 1.1010 C 0 0 0 0 0
84
+ 12.3770 -11.9050 -0.1370 C 0 0 0 0 0
85
+ 13.3540 -11.1900 -0.0390 O 0 0 0 0 0
86
+ 11.6540 -13.8960 1.1900 C 0 0 0 0 0
87
+ 12.9440 -14.3270 1.8920 C 0 0 0 0 0
88
+ 13.6780 -13.4560 2.3280 O 0 0 0 0 0
89
+ 13.1760 -15.5220 1.9810 O 0 0 0 0 0
90
+ 11.9460 -12.3070 -1.3010 N 0 0 0 0 0
91
+ 12.6540 -11.8930 -2.5470 C 0 0 0 0 0
92
+ 12.7230 -10.3630 -2.6320 C 0 0 0 0 0
93
+ 13.5650 -9.8110 -3.3130 O 0 0 0 0 0
94
+ 11.8980 -12.4340 -3.7620 C 0 0 0 0 0
95
+ 12.8990 -12.8630 -4.8370 C 0 0 0 0 0
96
+ 14.0210 -12.3860 -4.7980 O 0 0 0 0 0
97
+ 12.5250 -13.6600 -5.6820 O 0 0 0 0 0
98
+ 11.8470 -9.6710 -1.9530 N 0 0 0 0 0
99
+ 11.8700 -8.1830 -2.0040 C 0 0 0 0 0
100
+ 11.8220 -7.6210 -0.5820 C 0 0 0 0 0
101
+ 10.9830 -6.8060 -0.2540 O 0 0 0 0 0
102
+ 10.6550 -7.6850 -2.7900 C 0 0 0 0 0
103
+ 9.3760 -8.2170 -2.1400 C 0 0 0 0 0
104
+ 10.7350 -8.1920 -4.2310 C 0 0 0 0 0
105
+ 8.3980 -7.0640 -1.9120 C 0 0 0 0 0
106
+ 12.7160 -8.0490 0.2670 N 0 0 0 0 0
107
+ 12.7190 -7.5380 1.6670 C 0 0 0 0 0
108
+ 13.8290 -6.4980 1.8300 C 0 0 0 0 0
109
+ 14.9970 -6.8280 1.8880 O 0 0 0 0 0
110
+ 12.9630 -8.6990 2.6330 C 0 0 0 0 0
111
+ 12.5260 -8.2920 4.0410 C 0 0 0 0 0
112
+ 11.6460 -7.4700 4.2020 O 0 0 0 0 0
113
+ 13.1070 -8.8370 5.0740 N 0 0 0 0 0
114
+ 13.4740 -5.2440 1.9060 N 0 0 0 0 0
115
+ 14.5110 -4.1860 2.0670 C 0 0 0 0 0
116
+ 15.5450 -4.3090 0.9450 C 0 0 0 0 0
117
+ 16.5540 -4.9580 1.1660 O 0 0 0 0 0
118
+ 15.2030 -4.3530 3.4210 C 0 0 0 0 0
119
+ 16.3050 -3.3020 3.5640 C 0 0 0 0 0
120
+ 17.6550 -3.9970 3.7440 C 0 0 0 0 0
121
+ 18.5470 -3.1410 4.5760 N 0 0 0 0 0
122
+ 19.5700 -3.6680 5.1910 C 0 0 0 0 0
123
+ 20.5650 -4.1560 4.5010 N 0 0 0 0 0
124
+ 19.5980 -3.7080 6.4950 N 0 0 0 0 0
125
+ 15.3090 -3.7540 -0.1150 O 0 0 0 0 0
126
+ -9.9026 -18.9421 2.0350 H 0 0 0 0 0
127
+ -8.8698 -19.8225 1.0681 H 0 0 0 0 0
128
+ -8.4928 -19.5629 2.6704 H 0 0 0 0 0
129
+ -8.2643 -17.1950 2.2921 H 0 0 0 0 0
130
+ -8.6670 -17.4723 0.5806 H 0 0 0 0 0
131
+ -6.9029 -17.5170 -0.7076 H 0 0 0 0 0
132
+ -4.4707 -18.9848 0.3178 H 0 0 0 0 0
133
+ -4.0494 -18.1629 -2.3548 H 0 0 0 0 0
134
+ -5.7626 -18.6454 -2.2747 H 0 0 0 0 0
135
+ -3.8324 -20.4405 -0.8759 H 0 0 0 0 0
136
+ -3.7261 -20.4154 -2.6533 H 0 0 0 0 0
137
+ -6.3221 -22.9395 -2.3292 H 0 0 0 0 0
138
+ -4.5782 -22.7171 -2.5041 H 0 0 0 0 0
139
+ -5.5273 -15.8307 -1.0148 H 0 0 0 0 0
140
+ -2.9614 -14.6024 -1.2093 H 0 0 0 0 0
141
+ -4.2527 -12.4467 -0.5449 H 0 0 0 0 0
142
+ -3.7958 -13.1543 -2.8749 H 0 0 0 0 0
143
+ -5.2311 -14.2076 -2.8381 H 0 0 0 0 0
144
+ -5.4210 -12.4400 -2.7345 H 0 0 0 0 0
145
+ -6.5412 -14.4568 -0.7171 H 0 0 0 0 0
146
+ -6.0286 -13.5852 0.7487 H 0 0 0 0 0
147
+ -6.7185 -12.6873 -0.6257 H 0 0 0 0 0
148
+ -1.9195 -13.0552 0.2903 H 0 0 0 0 0
149
+ -2.6009 -13.4578 3.1830 H 0 0 0 0 0
150
+ -1.4290 -12.2959 2.5369 H 0 0 0 0 0
151
+ -1.8625 -15.8634 2.2128 H 0 0 0 0 0
152
+ 0.5544 -16.4698 3.7439 H 0 0 0 0 0
153
+ 0.2074 -18.6591 2.1342 H 0 0 0 0 0
154
+ -1.4213 -17.9380 2.0752 H 0 0 0 0 0
155
+ -1.2811 -19.5064 3.9576 H 0 0 0 0 0
156
+ -1.4290 -17.8414 4.5749 H 0 0 0 0 0
157
+ 0.6449 -17.8828 5.5131 H 0 0 0 0 0
158
+ 1.3615 -18.7140 4.1108 H 0 0 0 0 0
159
+ -0.3883 -20.3995 5.8534 H 0 0 0 0 0
160
+ 3.3476 -21.3544 5.1165 H 0 0 0 0 0
161
+ 2.2650 -20.6134 3.9331 H 0 0 0 0 0
162
+ 1.2184 -20.7318 7.8200 H 0 0 0 0 0
163
+ -0.1491 -15.8453 0.3227 H 0 0 0 0 0
164
+ 2.6879 -16.5097 -0.4163 H 0 0 0 0 0
165
+ 1.7119 -15.6038 -2.7142 H 0 0 0 0 0
166
+ 0.1463 -15.8575 -1.9063 H 0 0 0 0 0
167
+ 1.9627 -18.1168 -1.4781 H 0 0 0 0 0
168
+ 1.6880 -17.8145 -3.2103 H 0 0 0 0 0
169
+ -1.1384 -19.9066 -1.4926 H 0 0 0 0 0
170
+ 0.6083 -19.9739 -1.2363 H 0 0 0 0 0
171
+ 0.5253 -13.7451 0.0838 H 0 0 0 0 0
172
+ 2.0928 -11.6990 -1.1576 H 0 0 0 0 0
173
+ 1.1548 -10.5131 1.1833 H 0 0 0 0 0
174
+ 0.0214 -11.8668 0.9277 H 0 0 0 0 0
175
+ 0.6907 -10.3773 -1.5389 H 0 0 0 0 0
176
+ -1.0761 -12.1057 -1.3724 H 0 0 0 0 0
177
+ -1.9171 -11.1278 -0.1446 H 0 0 0 0 0
178
+ -1.7671 -10.5248 -1.8135 H 0 0 0 0 0
179
+ -0.8765 -9.0321 0.7108 H 0 0 0 0 0
180
+ 0.7079 -8.5058 0.0914 H 0 0 0 0 0
181
+ -0.7292 -8.4260 -0.9571 H 0 0 0 0 0
182
+ 2.6604 -13.5428 1.7917 H 0 0 0 0 0
183
+ 4.7694 -11.6410 2.7147 H 0 0 0 0 0
184
+ 3.4029 -12.9006 4.3551 H 0 0 0 0 0
185
+ 4.0120 -14.4335 3.6841 H 0 0 0 0 0
186
+ 5.1282 -13.3150 4.5050 H 0 0 0 0 0
187
+ 4.4917 -14.7295 0.9810 H 0 0 0 0 0
188
+ 7.2389 -15.5502 1.1206 H 0 0 0 0 0
189
+ 4.9829 -15.9397 -0.8252 H 0 0 0 0 0
190
+ 5.7904 -17.2853 1.3731 H 0 0 0 0 0
191
+ 6.8148 -18.0987 0.1652 H 0 0 0 0 0
192
+ 6.9407 -15.5109 -2.2825 H 0 0 0 0 0
193
+ 7.8807 -16.7207 -1.3750 H 0 0 0 0 0
194
+ 6.4681 -17.2270 -2.3338 H 0 0 0 0 0
195
+ 3.7868 -17.7645 -0.0030 H 0 0 0 0 0
196
+ 4.8113 -18.5780 -1.2112 H 0 0 0 0 0
197
+ 4.6445 -19.2659 0.4228 H 0 0 0 0 0
198
+ 5.6219 -13.5244 -1.3954 H 0 0 0 0 0
199
+ 7.9889 -12.9460 -2.8911 H 0 0 0 0 0
200
+ 6.7919 -10.8618 -3.6036 H 0 0 0 0 0
201
+ 5.7505 -10.0502 -1.6476 H 0 0 0 0 0
202
+ 5.0750 -11.6451 -1.2341 H 0 0 0 0 0
203
+ 6.2401 -13.0454 -4.6262 H 0 0 0 0 0
204
+ 5.0306 -13.3366 -3.3521 H 0 0 0 0 0
205
+ 4.7980 -12.0069 -4.5135 H 0 0 0 0 0
206
+ 4.2497 -9.9242 -3.6130 H 0 0 0 0 0
207
+ 3.5742 -11.5191 -3.1995 H 0 0 0 0 0
208
+ 3.3190 -10.1342 -2.1095 H 0 0 0 0 0
209
+ 6.8437 -11.6518 0.1927 H 0 0 0 0 0
210
+ 7.9930 -10.2941 1.7506 H 0 0 0 0 0
211
+ 8.3617 -9.2495 0.3467 H 0 0 0 0 0
212
+ 9.4305 -12.6067 1.0661 H 0 0 0 0 0
213
+ 12.0597 -11.9363 1.9921 H 0 0 0 0 0
214
+ 11.6291 -14.3188 0.1856 H 0 0 0 0 0
215
+ 10.7952 -14.2539 1.7578 H 0 0 0 0 0
216
+ 12.4636 -16.0167 1.5695 H 0 0 0 0 0
217
+ 11.1225 -12.9061 -1.3592 H 0 0 0 0 0
218
+ 13.6672 -12.2947 -2.5313 H 0 0 0 0 0
219
+ 11.2478 -11.6555 -4.1612 H 0 0 0 0 0
220
+ 11.2965 -13.2923 -3.4627 H 0 0 0 0 0
221
+ 11.6097 -13.8963 -5.5145 H 0 0 0 0 0
222
+ 11.1467 -10.1506 -1.3874 H 0 0 0 0 0
223
+ 12.7848 -7.8495 -2.4939 H 0 0 0 0 0
224
+ 10.6438 -6.5951 -2.7861 H 0 0 0 0 0
225
+ 9.6210 -8.6784 -1.1833 H 0 0 0 0 0
226
+ 8.9171 -8.9565 -2.7962 H 0 0 0 0 0
227
+ 11.6470 -7.8180 -4.6963 H 0 0 0 0 0
228
+ 10.7461 -9.2819 -4.2312 H 0 0 0 0 0
229
+ 9.8687 -7.8361 -4.7887 H 0 0 0 0 0
230
+ 8.8572 -6.3240 -1.2565 H 0 0 0 0 0
231
+ 8.1536 -6.6021 -2.8685 H 0 0 0 0 0
232
+ 7.4885 -7.4469 -1.4490 H 0 0 0 0 0
233
+ 13.4127 -8.7333 -0.0276 H 0 0 0 0 0
234
+ 11.7557 -7.0777 1.8867 H 0 0 0 0 0
235
+ 14.0240 -8.9486 2.6401 H 0 0 0 0 0
236
+ 12.3873 -9.5666 2.3107 H 0 0 0 0 0
237
+ 12.8225 -8.5731 6.0173 H 0 0 0 0 0
238
+ 13.8458 -9.5271 4.9384 H 0 0 0 0 0
239
+ 12.4878 -4.9887 1.8552 H 0 0 0 0 0
240
+ 14.0396 -3.2044 2.0189 H 0 0 0 0 0
241
+ 16.5234 -5.2996 2.0627 H 0 0 0 0 0
242
+ 15.6408 -5.3492 3.4847 H 0 0 0 0 0
243
+ 14.4730 -4.2248 4.2202 H 0 0 0 0 0
244
+ 16.0999 -2.6776 4.4336 H 0 0 0 0 0
245
+ 16.3331 -2.6819 2.6680 H 0 0 0 0 0
246
+ 18.1133 -4.1590 2.7684 H 0 0 0 0 0
247
+ 17.5066 -4.9565 4.2393 H 0 0 0 0 0
248
+ 18.3578 -2.1426 4.6648 H 0 0 0 0 0
249
+ 21.3647 -4.5687 4.9812 H 0 0 0 0 0
250
+ 20.5427 -4.1245 3.4817 H 0 0 0 0 0
251
+ 18.8201 -3.3272 7.0337 H 0 0 0 0 0
252
+ 1 2 1 0 0 0
253
+ 2 3 1 0 0 0
254
+ 3 4 2 0 0 0
255
+ 3 5 1 0 0 0
256
+ 5 6 1 0 0 0
257
+ 6 7 1 0 0 0
258
+ 6 9 1 0 0 0
259
+ 7 8 2 0 0 0
260
+ 7 14 1 0 0 0
261
+ 9 10 1 0 0 0
262
+ 10 11 1 0 0 0
263
+ 11 12 2 0 0 0
264
+ 11 13 1 0 0 0
265
+ 14 15 1 0 0 0
266
+ 15 16 1 0 0 0
267
+ 15 18 1 0 0 0
268
+ 16 17 2 0 0 0
269
+ 16 21 1 0 0 0
270
+ 18 19 1 0 0 0
271
+ 18 20 1 0 0 0
272
+ 21 22 1 0 0 0
273
+ 22 23 1 0 0 0
274
+ 23 24 2 0 0 0
275
+ 23 25 1 0 0 0
276
+ 25 26 1 0 0 0
277
+ 26 27 1 0 0 0
278
+ 26 29 1 0 0 0
279
+ 27 28 2 0 0 0
280
+ 27 36 1 0 0 0
281
+ 29 30 1 0 0 0
282
+ 30 31 1 0 0 0
283
+ 31 32 1 0 0 0
284
+ 32 33 1 0 0 0
285
+ 33 34 1 0 0 0
286
+ 33 35 2 0 0 0
287
+ 36 37 1 0 0 0
288
+ 37 38 1 0 0 0
289
+ 37 40 1 0 0 0
290
+ 38 39 2 0 0 0
291
+ 38 45 1 0 0 0
292
+ 40 41 1 0 0 0
293
+ 41 42 1 0 0 0
294
+ 42 43 2 0 0 0
295
+ 42 44 1 0 0 0
296
+ 45 46 1 0 0 0
297
+ 46 47 1 0 0 0
298
+ 46 49 1 0 0 0
299
+ 47 48 2 0 0 0
300
+ 47 53 1 0 0 0
301
+ 49 50 1 0 0 0
302
+ 50 51 1 0 0 0
303
+ 50 52 1 0 0 0
304
+ 53 54 1 0 0 0
305
+ 54 55 1 0 0 0
306
+ 54 57 1 0 0 0
307
+ 55 56 2 0 0 0
308
+ 55 58 1 0 0 0
309
+ 58 59 1 0 0 0
310
+ 59 60 1 0 0 0
311
+ 59 62 1 0 0 0
312
+ 60 61 2 0 0 0
313
+ 60 66 1 0 0 0
314
+ 62 63 1 0 0 0
315
+ 62 64 1 0 0 0
316
+ 63 65 1 0 0 0
317
+ 66 67 1 0 0 0
318
+ 67 68 1 0 0 0
319
+ 67 70 1 0 0 0
320
+ 68 69 2 0 0 0
321
+ 68 74 1 0 0 0
322
+ 70 71 1 0 0 0
323
+ 70 72 1 0 0 0
324
+ 71 73 1 0 0 0
325
+ 74 75 1 0 0 0
326
+ 75 76 1 0 0 0
327
+ 76 77 2 0 0 0
328
+ 76 78 1 0 0 0
329
+ 78 79 1 0 0 0
330
+ 79 80 1 0 0 0
331
+ 79 82 1 0 0 0
332
+ 80 81 2 0 0 0
333
+ 80 86 1 0 0 0
334
+ 82 83 1 0 0 0
335
+ 83 84 2 0 0 0
336
+ 83 85 1 0 0 0
337
+ 86 87 1 0 0 0
338
+ 87 88 1 0 0 0
339
+ 87 90 1 0 0 0
340
+ 88 89 2 0 0 0
341
+ 88 94 1 0 0 0
342
+ 90 91 1 0 0 0
343
+ 91 92 2 0 0 0
344
+ 91 93 1 0 0 0
345
+ 94 95 1 0 0 0
346
+ 95 96 1 0 0 0
347
+ 95 98 1 0 0 0
348
+ 96 97 2 0 0 0
349
+ 96102 1 0 0 0
350
+ 98 99 1 0 0 0
351
+ 98100 1 0 0 0
352
+ 99101 1 0 0 0
353
+ 102103 1 0 0 0
354
+ 103104 1 0 0 0
355
+ 103106 1 0 0 0
356
+ 104105 2 0 0 0
357
+ 104110 1 0 0 0
358
+ 106107 1 0 0 0
359
+ 107108 2 0 0 0
360
+ 107109 1 0 0 0
361
+ 110111 1 0 0 0
362
+ 111112 1 0 0 0
363
+ 111114 1 0 0 0
364
+ 112113 1 0 0 0
365
+ 112121 2 0 0 0
366
+ 114115 1 0 0 0
367
+ 115116 1 0 0 0
368
+ 116117 1 0 0 0
369
+ 117118 1 0 0 0
370
+ 118119 1 0 0 0
371
+ 118120 2 0 0 0
372
+ 1122 1 0 0 0
373
+ 1123 1 0 0 0
374
+ 1124 1 0 0 0
375
+ 2125 1 0 0 0
376
+ 2126 1 0 0 0
377
+ 5127 1 0 0 0
378
+ 6128 1 0 0 0
379
+ 9129 1 0 0 0
380
+ 9130 1 0 0 0
381
+ 10131 1 0 0 0
382
+ 10132 1 0 0 0
383
+ 13133 1 0 0 0
384
+ 13134 1 0 0 0
385
+ 14135 1 0 0 0
386
+ 15136 1 0 0 0
387
+ 18137 1 0 0 0
388
+ 19138 1 0 0 0
389
+ 19139 1 0 0 0
390
+ 19140 1 0 0 0
391
+ 20141 1 0 0 0
392
+ 20142 1 0 0 0
393
+ 20143 1 0 0 0
394
+ 21144 1 0 0 0
395
+ 22145 1 0 0 0
396
+ 22146 1 0 0 0
397
+ 25147 1 0 0 0
398
+ 26148 1 0 0 0
399
+ 29149 1 0 0 0
400
+ 29150 1 0 0 0
401
+ 30151 1 0 0 0
402
+ 30152 1 0 0 0
403
+ 31153 1 0 0 0
404
+ 31154 1 0 0 0
405
+ 32155 1 0 0 0
406
+ 34156 1 0 0 0
407
+ 34157 1 0 0 0
408
+ 35158 1 0 0 0
409
+ 36159 1 0 0 0
410
+ 37160 1 0 0 0
411
+ 40161 1 0 0 0
412
+ 40162 1 0 0 0
413
+ 41163 1 0 0 0
414
+ 41164 1 0 0 0
415
+ 44165 1 0 0 0
416
+ 44166 1 0 0 0
417
+ 45167 1 0 0 0
418
+ 46168 1 0 0 0
419
+ 49169 1 0 0 0
420
+ 49170 1 0 0 0
421
+ 50171 1 0 0 0
422
+ 51172 1 0 0 0
423
+ 51173 1 0 0 0
424
+ 51174 1 0 0 0
425
+ 52175 1 0 0 0
426
+ 52176 1 0 0 0
427
+ 52177 1 0 0 0
428
+ 53178 1 0 0 0
429
+ 54179 1 0 0 0
430
+ 57180 1 0 0 0
431
+ 57181 1 0 0 0
432
+ 57182 1 0 0 0
433
+ 58183 1 0 0 0
434
+ 59184 1 0 0 0
435
+ 62185 1 0 0 0
436
+ 63186 1 0 0 0
437
+ 63187 1 0 0 0
438
+ 64188 1 0 0 0
439
+ 64189 1 0 0 0
440
+ 64190 1 0 0 0
441
+ 65191 1 0 0 0
442
+ 65192 1 0 0 0
443
+ 65193 1 0 0 0
444
+ 66194 1 0 0 0
445
+ 67195 1 0 0 0
446
+ 70196 1 0 0 0
447
+ 71197 1 0 0 0
448
+ 71198 1 0 0 0
449
+ 72199 1 0 0 0
450
+ 72200 1 0 0 0
451
+ 72201 1 0 0 0
452
+ 73202 1 0 0 0
453
+ 73203 1 0 0 0
454
+ 73204 1 0 0 0
455
+ 74205 1 0 0 0
456
+ 75206 1 0 0 0
457
+ 75207 1 0 0 0
458
+ 78208 1 0 0 0
459
+ 79209 1 0 0 0
460
+ 82210 1 0 0 0
461
+ 82211 1 0 0 0
462
+ 85212 1 0 0 0
463
+ 86213 1 0 0 0
464
+ 87214 1 0 0 0
465
+ 90215 1 0 0 0
466
+ 90216 1 0 0 0
467
+ 93217 1 0 0 0
468
+ 94218 1 0 0 0
469
+ 95219 1 0 0 0
470
+ 98220 1 0 0 0
471
+ 99221 1 0 0 0
472
+ 99222 1 0 0 0
473
+ 100223 1 0 0 0
474
+ 100224 1 0 0 0
475
+ 100225 1 0 0 0
476
+ 101226 1 0 0 0
477
+ 101227 1 0 0 0
478
+ 101228 1 0 0 0
479
+ 102229 1 0 0 0
480
+ 103230 1 0 0 0
481
+ 106231 1 0 0 0
482
+ 106232 1 0 0 0
483
+ 109233 1 0 0 0
484
+ 109234 1 0 0 0
485
+ 110235 1 0 0 0
486
+ 111236 1 0 0 0
487
+ 113237 1 0 0 0
488
+ 114238 1 0 0 0
489
+ 114239 1 0 0 0
490
+ 115240 1 0 0 0
491
+ 115241 1 0 0 0
492
+ 116242 1 0 0 0
493
+ 116243 1 0 0 0
494
+ 117244 1 0 0 0
495
+ 119245 1 0 0 0
496
+ 119246 1 0 0 0
497
+ 120247 1 0 0 0
498
+ M END
499
+ $$$$
1bxl/1bxl_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bxl/1bxl_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1fq5/1fq5_ligand.mol2 ADDED
@@ -0,0 +1,267 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1fq5_ligand
7
+ 123 128 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -22.1580 64.4630 32.4610 C.ar 1 0GM -0.0707
14
+ 2 C2 -23.4780 64.6600 32.8420 C.ar 1 0GM -0.0631
15
+ 3 C3 -24.0280 63.9060 33.8730 C.ar 1 0GM -0.0243
16
+ 4 C4 -25.3790 64.1380 34.2220 C.ar 1 0GM -0.0569
17
+ 5 C4A -25.9700 63.4780 35.2380 C.ar 1 0GM -0.0629
18
+ 6 C5 -25.2010 62.5730 35.9120 C.ar 1 0GM -0.0625
19
+ 7 C6 -23.8580 62.3470 35.6260 C.ar 1 0GM -0.0548
20
+ 8 C7 -23.2610 63.0080 34.5670 C.ar 1 0GM -0.0120
21
+ 9 C8 -21.9270 62.8240 34.2230 C.ar 1 0GM -0.0297
22
+ 10 C8A -21.3780 63.5110 33.1100 C.ar 1 0GM -0.0606
23
+ 11 CN -20.9890 61.8350 34.9300 C.3 1 0GM 0.0049
24
+ 12 CA -20.5380 62.2970 36.2910 C.3 1 0GM 0.0692
25
+ 13 CB -20.1640 61.0790 37.1760 C.3 1 0GM 0.0049
26
+ 14 CG -21.3190 60.0640 37.1150 C.ar 1 0GM -0.0297
27
+ 15 CD1 -21.3120 59.0100 36.2600 C.ar 1 0GM -0.0606
28
+ 16 CE1 -22.4050 58.1170 36.2120 C.ar 1 0GM -0.0707
29
+ 17 CZ1 -23.4150 58.4380 37.0780 C.ar 1 0GM -0.0631
30
+ 18 CE2 -23.5840 59.4480 37.9830 C.ar 1 0GM -0.0243
31
+ 19 CZ2 -24.6980 59.6480 38.8140 C.ar 1 0GM -0.0569
32
+ 20 CH2 -24.7000 60.7100 39.6570 C.ar 1 0GM -0.0629
33
+ 21 CZ3 -23.6110 61.5880 39.6950 C.ar 1 0GM -0.0625
34
+ 22 CE3 -22.5350 61.3960 38.8910 C.ar 1 0GM -0.0548
35
+ 23 CD2 -22.4710 60.2980 37.9840 C.ar 1 0GM -0.0120
36
+ 24 C -19.3020 63.2120 36.2190 C.2 1 0GM 0.1856
37
+ 25 O -18.3510 62.8910 35.5660 O.2 1 0GM -0.3962
38
+ 26 N -19.4410 64.2780 36.9750 N.am 1 0GM -0.2650
39
+ 27 CA -18.5230 65.3300 37.2160 C.3 1 0GM 0.1328
40
+ 28 C -18.4230 65.6930 38.7090 C.2 1 0GM 0.2021
41
+ 29 O -19.1230 66.5760 39.1860 O.2 1 0GM -0.3945
42
+ 30 CB -18.7480 66.5780 36.3860 C.3 1 0GM 0.0045
43
+ 31 CG -17.4110 67.3730 36.2940 C.3 1 0GM 0.0416
44
+ 32 CD -17.7130 68.8540 36.2410 C.2 1 0GM 0.1780
45
+ 33 OE1 -18.6480 69.2270 35.5180 O.2 1 0GM -0.3969
46
+ 34 N -17.2600 64.7340 39.1860 N.am 1 0GM -0.2793
47
+ 35 CA -17.1920 65.0890 40.5800 C.3 1 0GM 0.0703
48
+ 36 CB -17.7410 63.9860 41.4810 C.3 1 0GM -0.0250
49
+ 37 CG -18.8880 63.1330 40.9600 C.3 1 0GM -0.0446
50
+ 38 CD1 -18.7000 61.6620 41.3490 C.3 1 0GM -0.0626
51
+ 39 CD2 -20.2900 63.6030 41.3650 C.3 1 0GM -0.0626
52
+ 40 CH -15.8310 65.6100 41.0010 C.3 1 0GM 0.0947
53
+ 41 OH -14.7930 64.7950 40.4350 O.3 1 0GM -0.3872
54
+ 42 CM -15.6090 67.0650 40.6830 C.3 1 0GM 0.0655
55
+ 43 C -16.3420 68.0820 41.5390 C.2 1 0GM 0.1808
56
+ 44 O -17.5260 68.3130 41.2820 O.2 1 0GM -0.3968
57
+ 45 N -15.7040 68.7140 42.5190 N.am 1 0GM -0.2655
58
+ 46 CA -16.2710 69.8680 43.1860 C.3 1 0GM 0.1311
59
+ 47 C -16.4390 71.0650 42.2600 C.2 1 0GM 0.2035
60
+ 48 O -15.5150 71.4650 41.5690 O.2 1 0GM -0.3944
61
+ 49 CB -15.4910 70.2510 44.4310 C.3 1 0GM -0.0101
62
+ 50 CG -15.9630 71.4180 45.2690 C.3 1 0GM -0.0425
63
+ 51 CD1 -17.3070 71.2950 45.9440 C.3 1 0GM -0.0625
64
+ 52 CD2 -14.9590 72.0870 46.1940 C.3 1 0GM -0.0625
65
+ 53 N -17.6330 71.6340 42.2730 N.am 1 0GM -0.2738
66
+ 54 CA -18.1230 72.7860 41.6120 C.3 1 0GM 0.0630
67
+ 55 CG -18.5340 72.7720 40.1890 C.ar 1 0GM -0.0278
68
+ 56 CD1 -17.8100 72.0510 39.2550 C.ar 1 0GM -0.0554
69
+ 57 CD2 -19.5730 73.5530 39.6780 C.ar 1 0GM -0.0653
70
+ 58 CE1 -18.1810 72.0860 37.9420 C.ar 1 0GM -0.0278
71
+ 59 CE2 -19.9760 73.5880 38.3300 C.ar 1 0GM -0.0751
72
+ 60 CZ -19.2270 72.7830 37.4510 C.ar 1 0GM -0.0653
73
+ 61 CB -17.3390 71.1620 37.0790 C.3 1 0GM 0.0629
74
+ 62 N2 -16.9950 69.7130 36.9570 N.am 1 0GM -0.2757
75
+ 63 H1 -21.7338 65.0522 31.6560 H 1 0GM 0.0595
76
+ 64 H2 -24.0819 65.4036 32.3346 H 1 0GM 0.0542
77
+ 65 H3 -25.9533 64.8645 33.6585 H 1 0GM 0.0609
78
+ 66 H4 -27.0048 63.6569 35.5068 H 1 0GM 0.0616
79
+ 67 H5 -25.6601 62.0015 36.7105 H 1 0GM 0.0601
80
+ 68 H6 -23.2818 61.6559 36.2304 H 1 0GM 0.0628
81
+ 69 H7 -20.3703 63.2984 32.7717 H 1 0GM 0.0530
82
+ 70 H8 -21.5174 60.8772 35.0456 H 1 0GM 0.0468
83
+ 71 H9 -20.0991 61.6892 34.3000 H 1 0GM 0.0468
84
+ 72 H10 -21.3646 62.8496 36.7615 H 1 0GM 0.0587
85
+ 73 H11 -20.0117 61.4069 38.2149 H 1 0GM 0.0468
86
+ 74 H12 -19.2408 60.6148 36.7989 H 1 0GM 0.0468
87
+ 75 H13 -20.4602 58.8523 35.6084 H 1 0GM 0.0530
88
+ 76 H14 -22.4406 57.2582 35.5515 H 1 0GM 0.0595
89
+ 77 H15 -24.2521 57.7505 37.0379 H 1 0GM 0.0542
90
+ 78 H16 -25.5403 58.9664 38.7822 H 1 0GM 0.0609
91
+ 79 H17 -25.5513 60.8801 40.3062 H 1 0GM 0.0616
92
+ 80 H18 -23.6272 62.4319 40.3751 H 1 0GM 0.0601
93
+ 81 H19 -21.7060 62.0927 38.9394 H 1 0GM 0.0628
94
+ 82 H20 -20.3190 64.3580 37.4470 H 1 0GM 0.1883
95
+ 83 H21 -17.5381 64.9395 36.9202 H 1 0GM 0.0801
96
+ 84 H22 -19.5173 67.2038 36.8619 H 1 0GM 0.0337
97
+ 85 H23 -19.0789 66.2947 35.3760 H 1 0GM 0.0337
98
+ 86 H24 -16.8686 67.0758 35.3844 H 1 0GM 0.0505
99
+ 87 H25 -16.7926 67.1555 37.1773 H 1 0GM 0.0505
100
+ 88 H26 -16.7234 64.0690 38.6666 H 1 0GM 0.1856
101
+ 89 H27 -17.8789 65.9392 40.7037 H 1 0GM 0.0583
102
+ 90 H28 -18.0870 64.4653 42.4087 H 1 0GM 0.0291
103
+ 91 H29 -16.9068 63.3060 41.7086 H 1 0GM 0.0291
104
+ 92 H30 -18.8429 63.1913 39.8625 H 1 0GM 0.0296
105
+ 93 H31 -19.5415 61.0696 40.9605 H 1 0GM 0.0232
106
+ 94 H32 -18.6649 61.5741 42.4449 H 1 0GM 0.0232
107
+ 95 H33 -17.7589 61.2868 40.9207 H 1 0GM 0.0232
108
+ 96 H34 -20.4184 64.6585 41.0833 H 1 0GM 0.0232
109
+ 97 H35 -20.4125 63.4964 42.4529 H 1 0GM 0.0232
110
+ 98 H36 -21.0450 62.9914 40.8493 H 1 0GM 0.0232
111
+ 99 H37 -15.7725 65.5104 42.0949 H 1 0GM 0.0642
112
+ 100 H38 -13.9535 65.0606 40.7916 H 1 0GM 0.2101
113
+ 101 H39 -15.9180 67.2266 39.6397 H 1 0GM 0.0529
114
+ 102 H40 -14.5318 67.2646 40.7815 H 1 0GM 0.0529
115
+ 103 H41 -14.8048 68.3825 42.8046 H 1 0GM 0.1883
116
+ 104 H42 -17.2791 69.5763 43.5156 H 1 0GM 0.0800
117
+ 105 H43 -14.4648 70.4814 44.1088 H 1 0GM 0.0315
118
+ 106 H44 -15.4799 69.3683 45.0872 H 1 0GM 0.0315
119
+ 107 H45 -16.1401 72.1853 44.5009 H 1 0GM 0.0298
120
+ 108 H46 -17.5163 72.2122 46.5141 H 1 0GM 0.0232
121
+ 109 H47 -17.2967 70.4330 46.6272 H 1 0GM 0.0232
122
+ 110 H48 -18.0878 71.1503 45.1828 H 1 0GM 0.0232
123
+ 111 H49 -13.9875 72.1671 45.6842 H 1 0GM 0.0232
124
+ 112 H50 -14.8450 71.4856 47.1079 H 1 0GM 0.0232
125
+ 113 H51 -15.3179 73.0924 46.4591 H 1 0GM 0.0232
126
+ 114 H52 -18.3059 71.1703 42.8494 H 1 0GM 0.1878
127
+ 115 H53 -17.3314 73.5453 41.6939 H 1 0GM 0.0682
128
+ 116 H54 -19.0053 73.1132 42.1817 H 1 0GM 0.0682
129
+ 117 H55 -16.9539 71.4624 39.5645 H 1 0GM 0.0495
130
+ 118 H56 -20.1125 74.1830 40.3759 H 1 0GM 0.0500
131
+ 119 H57 -20.8080 74.1946 37.9911 H 1 0GM 0.0582
132
+ 120 H58 -19.4855 72.7241 36.3999 H 1 0GM 0.0500
133
+ 121 H59 -16.3420 71.6150 37.1826 H 1 0GM 0.0682
134
+ 122 H60 -17.7371 71.3769 36.0763 H 1 0GM 0.0682
135
+ 123 H61 -16.1860 69.3735 37.4370 H 1 0GM 0.1878
136
+ @<TRIPOS>BOND
137
+ 1 10 1 ar
138
+ 2 1 2 ar
139
+ 3 3 2 ar
140
+ 4 3 4 ar
141
+ 5 4 5 ar
142
+ 6 8 3 ar
143
+ 7 6 5 ar
144
+ 8 7 6 ar
145
+ 9 8 7 ar
146
+ 10 9 8 ar
147
+ 11 9 10 ar
148
+ 12 12 11 1
149
+ 13 24 12 1
150
+ 14 12 13 1
151
+ 15 13 14 1
152
+ 16 14 23 ar
153
+ 17 14 15 ar
154
+ 18 15 16 ar
155
+ 19 16 17 ar
156
+ 20 18 17 ar
157
+ 21 23 18 ar
158
+ 22 18 19 ar
159
+ 23 19 20 ar
160
+ 24 21 20 ar
161
+ 25 22 21 ar
162
+ 26 23 22 ar
163
+ 27 24 25 2
164
+ 28 28 27 1
165
+ 29 27 30 1
166
+ 30 27 26 1
167
+ 31 30 31 1
168
+ 32 31 32 1
169
+ 33 32 33 2
170
+ 34 28 29 2
171
+ 35 35 34 1
172
+ 36 40 35 1
173
+ 37 35 36 1
174
+ 38 36 37 1
175
+ 39 37 39 1
176
+ 40 37 38 1
177
+ 41 42 40 1
178
+ 42 40 41 1
179
+ 43 43 42 1
180
+ 44 43 44 2
181
+ 45 47 46 1
182
+ 46 46 49 1
183
+ 47 46 45 1
184
+ 48 49 50 1
185
+ 49 50 52 1
186
+ 50 50 51 1
187
+ 51 47 48 2
188
+ 52 53 54 1
189
+ 53 54 55 1
190
+ 54 55 57 ar
191
+ 55 55 56 ar
192
+ 56 56 58 ar
193
+ 57 58 61 1
194
+ 58 58 60 ar
195
+ 59 59 60 ar
196
+ 60 57 59 ar
197
+ 61 61 62 1
198
+ 62 11 9 1
199
+ 63 26 24 am
200
+ 64 34 28 am
201
+ 65 45 43 am
202
+ 66 47 53 am
203
+ 67 62 32 am
204
+ 68 1 63 1
205
+ 69 2 64 1
206
+ 70 4 65 1
207
+ 71 5 66 1
208
+ 72 6 67 1
209
+ 73 7 68 1
210
+ 74 10 69 1
211
+ 75 11 70 1
212
+ 76 11 71 1
213
+ 77 12 72 1
214
+ 78 13 73 1
215
+ 79 13 74 1
216
+ 80 15 75 1
217
+ 81 16 76 1
218
+ 82 17 77 1
219
+ 83 19 78 1
220
+ 84 20 79 1
221
+ 85 21 80 1
222
+ 86 22 81 1
223
+ 87 26 82 1
224
+ 88 27 83 1
225
+ 89 30 84 1
226
+ 90 30 85 1
227
+ 91 31 86 1
228
+ 92 31 87 1
229
+ 93 34 88 1
230
+ 94 35 89 1
231
+ 95 36 90 1
232
+ 96 36 91 1
233
+ 97 37 92 1
234
+ 98 38 93 1
235
+ 99 38 94 1
236
+ 100 38 95 1
237
+ 101 39 96 1
238
+ 102 39 97 1
239
+ 103 39 98 1
240
+ 104 40 99 1
241
+ 105 41 100 1
242
+ 106 42 101 1
243
+ 107 42 102 1
244
+ 108 45 103 1
245
+ 109 46 104 1
246
+ 110 49 105 1
247
+ 111 49 106 1
248
+ 112 50 107 1
249
+ 113 51 108 1
250
+ 114 51 109 1
251
+ 115 51 110 1
252
+ 116 52 111 1
253
+ 117 52 112 1
254
+ 118 52 113 1
255
+ 119 53 114 1
256
+ 120 54 115 1
257
+ 121 54 116 1
258
+ 122 56 117 1
259
+ 123 57 118 1
260
+ 124 59 119 1
261
+ 125 60 120 1
262
+ 126 61 121 1
263
+ 127 61 122 1
264
+ 128 62 123 1
265
+ @<TRIPOS>SUBSTRUCTURE
266
+ 1 0GM 1
267
+
1fq5/1fq5_ligand.sdf ADDED
@@ -0,0 +1,257 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1fq5_ligand
2
+ -I-interpret-
3
+
4
+ 123128 0 0 0 0 0 0 0 0999 V2000
5
+ -22.1580 64.4630 32.4610 C 0 0 0 0 0
6
+ -23.4780 64.6600 32.8420 C 0 0 0 0 0
7
+ -24.0280 63.9060 33.8730 C 0 0 0 0 0
8
+ -25.3790 64.1380 34.2220 C 0 0 0 0 0
9
+ -25.9700 63.4780 35.2380 C 0 0 0 0 0
10
+ -25.2010 62.5730 35.9120 C 0 0 0 0 0
11
+ -23.8580 62.3470 35.6260 C 0 0 0 0 0
12
+ -23.2610 63.0080 34.5670 C 0 0 0 0 0
13
+ -21.9270 62.8240 34.2230 C 0 0 0 0 0
14
+ -21.3780 63.5110 33.1100 C 0 0 0 0 0
15
+ -20.9890 61.8350 34.9300 C 0 0 0 0 0
16
+ -20.5380 62.2970 36.2910 C 0 0 0 0 0
17
+ -20.1640 61.0790 37.1760 C 0 0 0 0 0
18
+ -21.3190 60.0640 37.1150 C 0 0 0 0 0
19
+ -21.3120 59.0100 36.2600 C 0 0 0 0 0
20
+ -22.4050 58.1170 36.2120 C 0 0 0 0 0
21
+ -23.4150 58.4380 37.0780 C 0 0 0 0 0
22
+ -23.5840 59.4480 37.9830 C 0 0 0 0 0
23
+ -24.6980 59.6480 38.8140 C 0 0 0 0 0
24
+ -24.7000 60.7100 39.6570 C 0 0 0 0 0
25
+ -23.6110 61.5880 39.6950 C 0 0 0 0 0
26
+ -22.5350 61.3960 38.8910 C 0 0 0 0 0
27
+ -22.4710 60.2980 37.9840 C 0 0 0 0 0
28
+ -19.3020 63.2120 36.2190 C 0 0 0 0 0
29
+ -18.3510 62.8910 35.5660 O 0 0 0 0 0
30
+ -19.4410 64.2780 36.9750 N 0 0 0 0 0
31
+ -18.5230 65.3300 37.2160 C 0 0 0 0 0
32
+ -18.4230 65.6930 38.7090 C 0 0 0 0 0
33
+ -19.1230 66.5760 39.1860 O 0 0 0 0 0
34
+ -18.7480 66.5780 36.3860 C 0 0 0 0 0
35
+ -17.4110 67.3730 36.2940 C 0 0 0 0 0
36
+ -17.7130 68.8540 36.2410 C 0 0 0 0 0
37
+ -18.6480 69.2270 35.5180 O 0 0 0 0 0
38
+ -17.2600 64.7340 39.1860 N 0 0 0 0 0
39
+ -17.1920 65.0890 40.5800 C 0 0 0 0 0
40
+ -17.7410 63.9860 41.4810 C 0 0 0 0 0
41
+ -18.8880 63.1330 40.9600 C 0 0 0 0 0
42
+ -18.7000 61.6620 41.3490 C 0 0 0 0 0
43
+ -20.2900 63.6030 41.3650 C 0 0 0 0 0
44
+ -15.8310 65.6100 41.0010 C 0 0 0 0 0
45
+ -14.7930 64.7950 40.4350 O 0 0 0 0 0
46
+ -15.6090 67.0650 40.6830 C 0 0 0 0 0
47
+ -16.3420 68.0820 41.5390 C 0 0 0 0 0
48
+ -17.5260 68.3130 41.2820 O 0 0 0 0 0
49
+ -15.7040 68.7140 42.5190 N 0 0 0 0 0
50
+ -16.2710 69.8680 43.1860 C 0 0 0 0 0
51
+ -16.4390 71.0650 42.2600 C 0 0 0 0 0
52
+ -15.5150 71.4650 41.5690 O 0 0 0 0 0
53
+ -15.4910 70.2510 44.4310 C 0 0 0 0 0
54
+ -15.9630 71.4180 45.2690 C 0 0 0 0 0
55
+ -17.3070 71.2950 45.9440 C 0 0 0 0 0
56
+ -14.9590 72.0870 46.1940 C 0 0 0 0 0
57
+ -17.6330 71.6340 42.2730 N 0 0 0 0 0
58
+ -18.1230 72.7860 41.6120 C 0 0 0 0 0
59
+ -18.5340 72.7720 40.1890 C 0 0 0 0 0
60
+ -17.8100 72.0510 39.2550 C 0 0 0 0 0
61
+ -19.5730 73.5530 39.6780 C 0 0 0 0 0
62
+ -18.1810 72.0860 37.9420 C 0 0 0 0 0
63
+ -19.9760 73.5880 38.3300 C 0 0 0 0 0
64
+ -19.2270 72.7830 37.4510 C 0 0 0 0 0
65
+ -17.3390 71.1620 37.0790 C 0 0 0 0 0
66
+ -16.9950 69.7130 36.9570 N 0 0 0 0 0
67
+ -21.7315 65.0554 31.6516 H 0 0 0 0 0
68
+ -24.0852 65.4077 32.3318 H 0 0 0 0 0
69
+ -25.9564 64.8685 33.6554 H 0 0 0 0 0
70
+ -27.0105 63.6579 35.5082 H 0 0 0 0 0
71
+ -25.6626 61.9983 36.7150 H 0 0 0 0 0
72
+ -23.2786 61.6520 36.2338 H 0 0 0 0 0
73
+ -20.3648 63.2973 32.7698 H 0 0 0 0 0
74
+ -21.5396 60.9044 35.0673 H 0 0 0 0 0
75
+ -20.0989 61.7293 34.3098 H 0 0 0 0 0
76
+ -21.3724 62.8545 36.7166 H 0 0 0 0 0
77
+ -20.0028 61.4002 38.2050 H 0 0 0 0 0
78
+ -19.2443 60.6209 36.8120 H 0 0 0 0 0
79
+ -20.4555 58.8514 35.6048 H 0 0 0 0 0
80
+ -22.4408 57.2535 35.5478 H 0 0 0 0 0
81
+ -24.2568 57.7467 37.0376 H 0 0 0 0 0
82
+ -25.5450 58.9626 38.7820 H 0 0 0 0 0
83
+ -25.5560 60.8811 40.3098 H 0 0 0 0 0
84
+ -23.6273 62.4366 40.3789 H 0 0 0 0 0
85
+ -21.7014 62.0966 38.9397 H 0 0 0 0 0
86
+ -20.3365 64.3596 37.4564 H 0 0 0 0 0
87
+ -17.5692 64.9170 36.8875 H 0 0 0 0 0
88
+ -19.5131 67.1978 36.8536 H 0 0 0 0 0
89
+ -19.0800 66.2997 35.3858 H 0 0 0 0 0
90
+ -16.8722 67.0780 35.3936 H 0 0 0 0 0
91
+ -16.7969 67.1568 37.1682 H 0 0 0 0 0
92
+ -16.7126 64.0557 38.6562 H 0 0 0 0 0
93
+ -17.8591 65.9402 40.7163 H 0 0 0 0 0
94
+ -18.1409 64.5017 42.3541 H 0 0 0 0 0
95
+ -16.9113 63.2938 41.6246 H 0 0 0 0 0
96
+ -18.8403 63.2491 39.8773 H 0 0 0 0 0
97
+ -17.7671 61.2915 40.9240 H 0 0 0 0 0
98
+ -18.6653 61.5763 42.4351 H 0 0 0 0 0
99
+ -19.5344 61.0761 40.9635 H 0 0 0 0 0
100
+ -20.3720 63.6027 42.4519 H 0 0 0 0 0
101
+ -20.4570 64.6116 40.9870 H 0 0 0 0 0
102
+ -21.0342 62.9276 40.9430 H 0 0 0 0 0
103
+ -15.7978 65.5420 42.0884 H 0 0 0 0 0
104
+ -13.9372 65.1337 40.7078 H 0 0 0 0 0
105
+ -15.9834 67.2068 39.6692 H 0 0 0 0 0
106
+ -14.5475 67.2462 40.8520 H 0 0 0 0 0
107
+ -14.7868 68.3759 42.8103 H 0 0 0 0 0
108
+ -17.2701 69.5642 43.4985 H 0 0 0 0 0
109
+ -14.5095 70.5507 44.0637 H 0 0 0 0 0
110
+ -15.5723 69.3852 45.0881 H 0 0 0 0 0
111
+ -16.0992 72.1055 44.4342 H 0 0 0 0 0
112
+ -18.0797 71.1516 45.1887 H 0 0 0 0 0
113
+ -17.2955 70.4405 46.6206 H 0 0 0 0 0
114
+ -17.5132 72.2044 46.5085 H 0 0 0 0 0
115
+ -14.5847 71.3565 46.9112 H 0 0 0 0 0
116
+ -14.1292 72.4783 45.6054 H 0 0 0 0 0
117
+ -15.4457 72.9042 46.7263 H 0 0 0 0 0
118
+ -18.3193 71.1610 42.8609 H 0 0 0 0 0
119
+ -17.2700 73.4645 41.6217 H 0 0 0 0 0
120
+ -19.0508 73.0048 42.1405 H 0 0 0 0 0
121
+ -16.9492 71.4592 39.5662 H 0 0 0 0 0
122
+ -20.1155 74.1865 40.3798 H 0 0 0 0 0
123
+ -20.8126 74.1980 37.9892 H 0 0 0 0 0
124
+ -19.4869 72.7238 36.3941 H 0 0 0 0 0
125
+ -16.3674 71.4946 37.4443 H 0 0 0 0 0
126
+ -17.9574 71.2233 36.1835 H 0 0 0 0 0
127
+ -16.1699 69.3667 37.4465 H 0 0 0 0 0
128
+ 10 1 4 0 0 0
129
+ 1 2 4 0 0 0
130
+ 3 2 4 0 0 0
131
+ 3 4 4 0 0 0
132
+ 4 5 4 0 0 0
133
+ 8 3 4 0 0 0
134
+ 6 5 4 0 0 0
135
+ 7 6 4 0 0 0
136
+ 8 7 4 0 0 0
137
+ 9 8 4 0 0 0
138
+ 9 10 4 0 0 0
139
+ 12 11 1 0 0 0
140
+ 24 12 1 0 0 0
141
+ 12 13 1 0 0 0
142
+ 13 14 1 0 0 0
143
+ 14 23 4 0 0 0
144
+ 14 15 4 0 0 0
145
+ 15 16 4 0 0 0
146
+ 16 17 4 0 0 0
147
+ 18 17 4 0 0 0
148
+ 23 18 4 0 0 0
149
+ 18 19 4 0 0 0
150
+ 19 20 4 0 0 0
151
+ 21 20 4 0 0 0
152
+ 22 21 4 0 0 0
153
+ 23 22 4 0 0 0
154
+ 24 25 2 0 0 0
155
+ 28 27 1 0 0 0
156
+ 27 30 1 0 0 0
157
+ 27 26 1 0 0 0
158
+ 30 31 1 0 0 0
159
+ 31 32 1 0 0 0
160
+ 32 33 2 0 0 0
161
+ 28 29 2 0 0 0
162
+ 35 34 1 0 0 0
163
+ 40 35 1 0 0 0
164
+ 35 36 1 0 0 0
165
+ 36 37 1 0 0 0
166
+ 37 39 1 0 0 0
167
+ 37 38 1 0 0 0
168
+ 42 40 1 0 0 0
169
+ 40 41 1 0 0 0
170
+ 43 42 1 0 0 0
171
+ 43 44 2 0 0 0
172
+ 47 46 1 0 0 0
173
+ 46 49 1 0 0 0
174
+ 46 45 1 0 0 0
175
+ 49 50 1 0 0 0
176
+ 50 52 1 0 0 0
177
+ 50 51 1 0 0 0
178
+ 47 48 2 0 0 0
179
+ 53 54 1 0 0 0
180
+ 54 55 1 0 0 0
181
+ 55 57 4 0 0 0
182
+ 55 56 4 0 0 0
183
+ 56 58 4 0 0 0
184
+ 58 61 1 0 0 0
185
+ 58 60 4 0 0 0
186
+ 59 60 4 0 0 0
187
+ 57 59 4 0 0 0
188
+ 61 62 1 0 0 0
189
+ 11 9 1 0 0 0
190
+ 26 24 1 0 0 0
191
+ 34 28 1 0 0 0
192
+ 45 43 1 0 0 0
193
+ 47 53 1 0 0 0
194
+ 62 32 1 0 0 0
195
+ 1 63 1 0 0 0
196
+ 2 64 1 0 0 0
197
+ 4 65 1 0 0 0
198
+ 5 66 1 0 0 0
199
+ 6 67 1 0 0 0
200
+ 7 68 1 0 0 0
201
+ 10 69 1 0 0 0
202
+ 11 70 1 0 0 0
203
+ 11 71 1 0 0 0
204
+ 12 72 1 0 0 0
205
+ 13 73 1 0 0 0
206
+ 13 74 1 0 0 0
207
+ 15 75 1 0 0 0
208
+ 16 76 1 0 0 0
209
+ 17 77 1 0 0 0
210
+ 19 78 1 0 0 0
211
+ 20 79 1 0 0 0
212
+ 21 80 1 0 0 0
213
+ 22 81 1 0 0 0
214
+ 26 82 1 0 0 0
215
+ 27 83 1 0 0 0
216
+ 30 84 1 0 0 0
217
+ 30 85 1 0 0 0
218
+ 31 86 1 0 0 0
219
+ 31 87 1 0 0 0
220
+ 34 88 1 0 0 0
221
+ 35 89 1 0 0 0
222
+ 36 90 1 0 0 0
223
+ 36 91 1 0 0 0
224
+ 37 92 1 0 0 0
225
+ 38 93 1 0 0 0
226
+ 38 94 1 0 0 0
227
+ 38 95 1 0 0 0
228
+ 39 96 1 0 0 0
229
+ 39 97 1 0 0 0
230
+ 39 98 1 0 0 0
231
+ 40 99 1 0 0 0
232
+ 41100 1 0 0 0
233
+ 42101 1 0 0 0
234
+ 42102 1 0 0 0
235
+ 45103 1 0 0 0
236
+ 46104 1 0 0 0
237
+ 49105 1 0 0 0
238
+ 49106 1 0 0 0
239
+ 50107 1 0 0 0
240
+ 51108 1 0 0 0
241
+ 51109 1 0 0 0
242
+ 51110 1 0 0 0
243
+ 52111 1 0 0 0
244
+ 52112 1 0 0 0
245
+ 52113 1 0 0 0
246
+ 53114 1 0 0 0
247
+ 54115 1 0 0 0
248
+ 54116 1 0 0 0
249
+ 56117 1 0 0 0
250
+ 57118 1 0 0 0
251
+ 59119 1 0 0 0
252
+ 60120 1 0 0 0
253
+ 61121 1 0 0 0
254
+ 61122 1 0 0 0
255
+ 62123 1 0 0 0
256
+ M END
257
+ $$$$
1fq5/1fq5_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1fq5/1fq5_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lnm/1lnm_ligand.mol2 ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1lnm_ligand
7
+ 61 65 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O23 14.7810 -21.2920 37.1060 O.2 1 DTX -0.3870
14
+ 2 C23 14.0400 -22.2080 37.0350 C.2 1 DTX 0.2187
15
+ 3 C22 12.9040 -22.5250 36.1640 C.2 1 DTX 0.0017
16
+ 4 O21 14.2300 -23.2610 37.9230 O.3 1 DTX -0.2665
17
+ 5 C21 13.2240 -24.2650 37.6620 C.3 1 DTX 0.1204
18
+ 6 C20 12.4200 -23.7400 36.5320 C.2 1 DTX -0.0064
19
+ 7 C17 11.2030 -24.5070 36.1160 C.3 1 DTX 0.0153
20
+ 8 C16 11.5560 -26.0430 36.1120 C.3 1 DTX -0.0318
21
+ 9 C13 9.9670 -24.3170 36.9940 C.3 1 DTX 0.0147
22
+ 10 C12 8.7370 -24.1550 36.0510 C.3 1 DTX -0.0418
23
+ 11 C11 7.3760 -24.3510 36.7060 C.3 1 DTX -0.0486
24
+ 12 C18 10.0700 -23.1180 37.9310 C.3 1 DTX -0.0540
25
+ 13 C14 9.7900 -25.7260 37.6820 C.3 1 DTX 0.0776
26
+ 14 C15 10.2620 -26.6830 36.6120 C.3 1 DTX -0.0201
27
+ 15 O14 10.8260 -25.8640 38.7020 O.3 1 DTX -0.3875
28
+ 16 C8 8.4190 -25.9590 38.3610 C.3 1 DTX -0.0080
29
+ 17 C7 8.3930 -27.3110 39.0790 C.3 1 DTX -0.0470
30
+ 18 C9 7.2220 -25.7460 37.3730 C.3 1 DTX -0.0299
31
+ 19 C10 5.8660 -25.9760 38.1060 C.3 1 DTX -0.0259
32
+ 20 C1 4.7060 -25.8560 37.0780 C.3 1 DTX -0.0448
33
+ 21 C19 5.5120 -24.8810 39.1660 C.3 1 DTX -0.0590
34
+ 22 C5 5.8640 -27.3860 38.6570 C.3 1 DTX -0.0330
35
+ 23 C6 7.0040 -27.6710 39.6460 C.3 1 DTX -0.0493
36
+ 24 C4 5.9350 -28.4260 37.5280 C.3 1 DTX -0.0235
37
+ 25 C3 4.8350 -28.2580 36.4950 C.3 1 DTX 0.0555
38
+ 26 C2 4.8600 -26.8500 35.9340 C.3 1 DTX -0.0263
39
+ 27 O32 3.5550 -28.4830 37.1580 O.3 1 DTX -0.3918
40
+ 28 H1 12.5164 -21.8971 35.3631 H 1 DTX 0.0295
41
+ 29 H2 12.5897 -24.4125 38.5485 H 1 DTX 0.0859
42
+ 30 H3 13.6965 -25.2193 37.3862 H 1 DTX 0.0859
43
+ 31 H4 10.9424 -24.1915 35.0950 H 1 DTX 0.0549
44
+ 32 H5 12.3942 -26.2597 36.7905 H 1 DTX 0.0301
45
+ 33 H6 11.8052 -26.3906 35.0986 H 1 DTX 0.0301
46
+ 34 H7 8.8321 -24.8928 35.2407 H 1 DTX 0.0274
47
+ 35 H8 8.7660 -23.1400 35.6280 H 1 DTX 0.0274
48
+ 36 H9 6.5972 -24.2417 35.9369 H 1 DTX 0.0268
49
+ 37 H10 7.2422 -23.5770 37.4760 H 1 DTX 0.0268
50
+ 38 H11 10.1899 -22.1990 37.3386 H 1 DTX 0.0238
51
+ 39 H12 10.9395 -23.2436 38.5930 H 1 DTX 0.0238
52
+ 40 H13 9.1549 -23.0466 38.5372 H 1 DTX 0.0238
53
+ 41 H14 10.4533 -27.6811 37.0330 H 1 DTX 0.0295
54
+ 42 H15 9.5230 -26.7625 35.8011 H 1 DTX 0.0295
55
+ 43 H16 10.8580 -26.7657 38.9994 H 1 DTX 0.2102
56
+ 44 H17 8.3149 -25.1892 39.1398 H 1 DTX 0.0332
57
+ 45 H18 9.1125 -27.2793 39.9104 H 1 DTX 0.0269
58
+ 46 H19 8.6922 -28.0921 38.3647 H 1 DTX 0.0269
59
+ 47 H20 7.2912 -26.5018 36.5768 H 1 DTX 0.0310
60
+ 48 H21 4.6997 -24.8363 36.6654 H 1 DTX 0.0271
61
+ 49 H22 3.7530 -26.0495 37.5921 H 1 DTX 0.0271
62
+ 50 H23 6.2775 -24.8743 39.9559 H 1 DTX 0.0235
63
+ 51 H24 4.5300 -25.1034 39.6090 H 1 DTX 0.0235
64
+ 52 H25 5.4797 -23.8955 38.6784 H 1 DTX 0.0235
65
+ 53 H26 4.9133 -27.5233 39.1930 H 1 DTX 0.0307
66
+ 54 H27 6.8332 -27.0807 40.5583 H 1 DTX 0.0268
67
+ 55 H28 6.9932 -28.7424 39.8951 H 1 DTX 0.0268
68
+ 56 H29 5.8499 -29.4296 37.9703 H 1 DTX 0.0293
69
+ 57 H30 6.9074 -28.3291 37.0231 H 1 DTX 0.0293
70
+ 58 H31 4.9719 -28.9844 35.6804 H 1 DTX 0.0593
71
+ 59 H32 5.8167 -26.6751 35.4200 H 1 DTX 0.0290
72
+ 60 H33 4.0320 -26.7226 35.2211 H 1 DTX 0.0290
73
+ 61 H34 3.5335 -29.3644 37.5118 H 1 DTX 0.2098
74
+ @<TRIPOS>BOND
75
+ 1 1 2 2
76
+ 2 2 3 1
77
+ 3 2 4 1
78
+ 4 3 6 2
79
+ 5 4 5 1
80
+ 6 5 6 1
81
+ 7 6 7 1
82
+ 8 7 8 1
83
+ 9 7 9 1
84
+ 10 8 14 1
85
+ 11 9 10 1
86
+ 12 9 12 1
87
+ 13 9 13 1
88
+ 14 10 11 1
89
+ 15 11 18 1
90
+ 16 13 14 1
91
+ 17 13 15 1
92
+ 18 13 16 1
93
+ 19 16 17 1
94
+ 20 16 18 1
95
+ 21 17 23 1
96
+ 22 18 19 1
97
+ 23 19 20 1
98
+ 24 19 21 1
99
+ 25 19 22 1
100
+ 26 20 26 1
101
+ 27 22 23 1
102
+ 28 22 24 1
103
+ 29 24 25 1
104
+ 30 25 26 1
105
+ 31 25 27 1
106
+ 32 3 28 1
107
+ 33 5 29 1
108
+ 34 5 30 1
109
+ 35 7 31 1
110
+ 36 8 32 1
111
+ 37 8 33 1
112
+ 38 10 34 1
113
+ 39 10 35 1
114
+ 40 11 36 1
115
+ 41 11 37 1
116
+ 42 12 38 1
117
+ 43 12 39 1
118
+ 44 12 40 1
119
+ 45 14 41 1
120
+ 46 14 42 1
121
+ 47 15 43 1
122
+ 48 16 44 1
123
+ 49 17 45 1
124
+ 50 17 46 1
125
+ 51 18 47 1
126
+ 52 20 48 1
127
+ 53 20 49 1
128
+ 54 21 50 1
129
+ 55 21 51 1
130
+ 56 21 52 1
131
+ 57 22 53 1
132
+ 58 23 54 1
133
+ 59 23 55 1
134
+ 60 24 56 1
135
+ 61 24 57 1
136
+ 62 25 58 1
137
+ 63 26 59 1
138
+ 64 26 60 1
139
+ 65 27 61 1
140
+ @<TRIPOS>SUBSTRUCTURE
141
+ 1 DTX 1
142
+
1lnm/1lnm_ligand.sdf ADDED
@@ -0,0 +1,132 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1lnm_ligand
2
+ -I-interpret-
3
+
4
+ 61 65 0 0 0 0 0 0 0 0999 V2000
5
+ 14.7810 -21.2920 37.1060 O 0 0 0 0 0
6
+ 14.0400 -22.2080 37.0350 C 0 0 0 0 0
7
+ 12.9040 -22.5250 36.1640 C 0 0 0 0 0
8
+ 14.2300 -23.2610 37.9230 O 0 0 0 0 0
9
+ 13.2240 -24.2650 37.6620 C 0 0 0 0 0
10
+ 12.4200 -23.7400 36.5320 C 0 0 0 0 0
11
+ 11.2030 -24.5070 36.1160 C 0 0 0 0 0
12
+ 11.5560 -26.0430 36.1120 C 0 0 0 0 0
13
+ 9.9670 -24.3170 36.9940 C 0 0 0 0 0
14
+ 8.7370 -24.1550 36.0510 C 0 0 0 0 0
15
+ 7.3760 -24.3510 36.7060 C 0 0 0 0 0
16
+ 10.0700 -23.1180 37.9310 C 0 0 0 0 0
17
+ 9.7900 -25.7260 37.6820 C 0 0 0 0 0
18
+ 10.2620 -26.6830 36.6120 C 0 0 0 0 0
19
+ 10.8260 -25.8640 38.7020 O 0 0 0 0 0
20
+ 8.4190 -25.9590 38.3610 C 0 0 0 0 0
21
+ 8.3930 -27.3110 39.0790 C 0 0 0 0 0
22
+ 7.2220 -25.7460 37.3730 C 0 0 0 0 0
23
+ 5.8660 -25.9760 38.1060 C 0 0 0 0 0
24
+ 4.7060 -25.8560 37.0780 C 0 0 0 0 0
25
+ 5.5120 -24.8810 39.1660 C 0 0 0 0 0
26
+ 5.8640 -27.3860 38.6570 C 0 0 0 0 0
27
+ 7.0040 -27.6710 39.6460 C 0 0 0 0 0
28
+ 5.9350 -28.4260 37.5280 C 0 0 0 0 0
29
+ 4.8350 -28.2580 36.4950 C 0 0 0 0 0
30
+ 4.8600 -26.8500 35.9340 C 0 0 0 0 0
31
+ 3.5550 -28.4830 37.1580 O 0 0 0 0 0
32
+ 12.5160 -21.8965 35.3624 H 0 0 0 0 0
33
+ 12.6051 -24.4466 38.5407 H 0 0 0 0 0
34
+ 13.6750 -25.2266 37.4171 H 0 0 0 0 0
35
+ 10.9396 -24.1161 35.1332 H 0 0 0 0 0
36
+ 12.4186 -26.2838 36.7334 H 0 0 0 0 0
37
+ 11.8608 -26.4078 35.1311 H 0 0 0 0 0
38
+ 8.8277 -24.9281 35.2880 H 0 0 0 0 0
39
+ 8.7599 -23.1283 35.6856 H 0 0 0 0 0
40
+ 6.6169 -24.2680 35.9282 H 0 0 0 0 0
41
+ 7.2691 -23.5958 37.4847 H 0 0 0 0 0
42
+ 10.9263 -23.2482 38.5928 H 0 0 0 0 0
43
+ 10.1983 -22.2091 37.3432 H 0 0 0 0 0
44
+ 9.1587 -23.0428 38.5243 H 0 0 0 0 0
45
+ 10.4135 -27.6937 36.9909 H 0 0 0 0 0
46
+ 9.5277 -26.8192 35.8180 H 0 0 0 0 0
47
+ 10.7365 -26.7165 39.1342 H 0 0 0 0 0
48
+ 8.2850 -25.1966 39.1284 H 0 0 0 0 0
49
+ 9.0873 -27.2534 39.9173 H 0 0 0 0 0
50
+ 8.6615 -28.0768 38.3513 H 0 0 0 0 0
51
+ 7.2303 -26.4815 36.5686 H 0 0 0 0 0
52
+ 4.7198 -24.8489 36.6614 H 0 0 0 0 0
53
+ 3.7686 -26.0678 37.5924 H 0 0 0 0 0
54
+ 6.2878 -24.8536 39.9312 H 0 0 0 0 0
55
+ 5.4490 -23.9095 38.6758 H 0 0 0 0 0
56
+ 4.5535 -25.1197 39.6269 H 0 0 0 0 0
57
+ 4.9221 -27.4683 39.1994 H 0 0 0 0 0
58
+ 6.8370 -27.0592 40.5325 H 0 0 0 0 0
59
+ 6.9987 -28.7394 39.8619 H 0 0 0 0 0
60
+ 5.8197 -29.4122 37.9778 H 0 0 0 0 0
61
+ 6.8903 -28.2982 37.0189 H 0 0 0 0 0
62
+ 4.9804 -28.9662 35.6793 H 0 0 0 0 0
63
+ 5.8060 -26.6759 35.4213 H 0 0 0 0 0
64
+ 4.0422 -26.7229 35.2247 H 0 0 0 0 0
65
+ 2.8438 -28.3814 36.5212 H 0 0 0 0 0
66
+ 1 2 2 0 0 0
67
+ 2 3 1 0 0 0
68
+ 2 4 1 0 0 0
69
+ 3 6 2 0 0 0
70
+ 4 5 1 0 0 0
71
+ 5 6 1 0 0 0
72
+ 6 7 1 0 0 0
73
+ 7 8 1 0 0 0
74
+ 7 9 1 0 0 0
75
+ 8 14 1 0 0 0
76
+ 9 10 1 0 0 0
77
+ 9 12 1 0 0 0
78
+ 9 13 1 0 0 0
79
+ 10 11 1 0 0 0
80
+ 11 18 1 0 0 0
81
+ 13 14 1 0 0 0
82
+ 13 15 1 0 0 0
83
+ 13 16 1 0 0 0
84
+ 16 17 1 0 0 0
85
+ 16 18 1 0 0 0
86
+ 17 23 1 0 0 0
87
+ 18 19 1 0 0 0
88
+ 19 20 1 0 0 0
89
+ 19 21 1 0 0 0
90
+ 19 22 1 0 0 0
91
+ 20 26 1 0 0 0
92
+ 22 23 1 0 0 0
93
+ 22 24 1 0 0 0
94
+ 24 25 1 0 0 0
95
+ 25 26 1 0 0 0
96
+ 25 27 1 0 0 0
97
+ 3 28 1 0 0 0
98
+ 5 29 1 0 0 0
99
+ 5 30 1 0 0 0
100
+ 7 31 1 0 0 0
101
+ 8 32 1 0 0 0
102
+ 8 33 1 0 0 0
103
+ 10 34 1 0 0 0
104
+ 10 35 1 0 0 0
105
+ 11 36 1 0 0 0
106
+ 11 37 1 0 0 0
107
+ 12 38 1 0 0 0
108
+ 12 39 1 0 0 0
109
+ 12 40 1 0 0 0
110
+ 14 41 1 0 0 0
111
+ 14 42 1 0 0 0
112
+ 15 43 1 0 0 0
113
+ 16 44 1 0 0 0
114
+ 17 45 1 0 0 0
115
+ 17 46 1 0 0 0
116
+ 18 47 1 0 0 0
117
+ 20 48 1 0 0 0
118
+ 20 49 1 0 0 0
119
+ 21 50 1 0 0 0
120
+ 21 51 1 0 0 0
121
+ 21 52 1 0 0 0
122
+ 22 53 1 0 0 0
123
+ 23 54 1 0 0 0
124
+ 23 55 1 0 0 0
125
+ 24 56 1 0 0 0
126
+ 24 57 1 0 0 0
127
+ 25 58 1 0 0 0
128
+ 26 59 1 0 0 0
129
+ 26 60 1 0 0 0
130
+ 27 61 1 0 0 0
131
+ M END
132
+ $$$$
1lnm/1lnm_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lnm/1lnm_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o0m/1o0m_ligand.mol2 ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1o0m_ligand
7
+ 32 33 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O5' 39.7830 2.7300 22.6050 O.3 1 U2P -0.3924
14
+ 2 C5' 40.3140 1.4790 23.0840 C.3 1 U2P 0.0730
15
+ 3 C4' 39.1940 0.5690 23.5380 C.3 1 U2P 0.1139
16
+ 4 O4' 38.4190 1.2290 24.5710 O.3 1 U2P -0.3364
17
+ 5 C1' 37.0470 0.8860 24.4360 C.3 1 U2P 0.2106
18
+ 6 N1 36.2880 2.1300 24.2150 N.am 1 U2P -0.1588
19
+ 7 C6 36.7540 3.1130 23.3700 C.2 1 U2P 0.0591
20
+ 8 C5 36.1120 4.2700 23.1800 C.2 1 U2P 0.0062
21
+ 9 C4 34.8870 4.5230 23.8700 C.2 1 U2P 0.1822
22
+ 10 O4 34.2240 5.5580 23.8050 O.2 1 U2P -0.4124
23
+ 11 N3 34.4630 3.4950 24.6880 N.am 1 U2P -0.1865
24
+ 12 C2 35.0910 2.2930 24.9000 C.2 1 U2P 0.3328
25
+ 13 O2 34.6200 1.4400 25.6360 O.2 1 U2P -0.3815
26
+ 14 C2' 36.9510 -0.1680 23.3260 C.3 1 U2P 0.1724
27
+ 15 O2' 37.0610 -1.4360 23.9550 O.3 1 U2P -0.2647
28
+ 16 P 36.4750 -2.7590 23.2470 P.3 1 U2P 0.2015
29
+ 17 O1P 37.2300 -2.9470 21.9400 O.co2 1 U2P -0.5537
30
+ 18 O2P 36.7570 -3.8760 24.2380 O.co2 1 U2P -0.5537
31
+ 19 O3P 34.9830 -2.5350 23.0430 O.co2 1 U2P -0.5537
32
+ 20 C3' 38.1700 0.1940 22.4790 C.3 1 U2P 0.1192
33
+ 21 O3' 38.6490 -0.8970 21.6990 O.3 1 U2P -0.3860
34
+ 22 H1 40.4977 3.2893 22.3241 H 1 U2P 0.2095
35
+ 23 H2 40.9893 1.6724 23.9305 H 1 U2P 0.0584
36
+ 24 H3 40.8731 0.9887 22.2735 H 1 U2P 0.0584
37
+ 25 H4 39.6476 -0.3513 23.9345 H 1 U2P 0.0647
38
+ 26 H5 36.6852 0.4309 25.3698 H 1 U2P 0.1001
39
+ 27 H6 37.6858 2.9401 22.8335 H 1 U2P 0.1178
40
+ 28 H7 36.5214 5.0171 22.5016 H 1 U2P 0.0258
41
+ 29 H8 33.6048 3.6420 25.1797 H 1 U2P 0.2259
42
+ 30 H9 36.0181 -0.1026 22.7468 H 1 U2P 0.0732
43
+ 31 H10 37.9475 1.0435 21.8165 H 1 U2P 0.0651
44
+ 32 H11 37.9634 -1.1885 21.1095 H 1 U2P 0.2100
45
+ @<TRIPOS>BOND
46
+ 1 1 2 1
47
+ 2 2 3 1
48
+ 3 3 4 1
49
+ 4 3 20 1
50
+ 5 4 5 1
51
+ 6 5 6 1
52
+ 7 5 14 1
53
+ 8 6 7 am
54
+ 9 6 12 am
55
+ 10 7 8 2
56
+ 11 8 9 1
57
+ 12 9 10 2
58
+ 13 9 11 am
59
+ 14 11 12 am
60
+ 15 12 13 2
61
+ 16 14 15 1
62
+ 17 14 20 1
63
+ 18 15 16 1
64
+ 19 16 17 ar
65
+ 20 16 18 ar
66
+ 21 16 19 ar
67
+ 22 20 21 1
68
+ 23 1 22 1
69
+ 24 2 23 1
70
+ 25 2 24 1
71
+ 26 3 25 1
72
+ 27 5 26 1
73
+ 28 7 27 1
74
+ 29 8 28 1
75
+ 30 11 29 1
76
+ 31 14 30 1
77
+ 32 20 31 1
78
+ 33 21 32 1
79
+ @<TRIPOS>SUBSTRUCTURE
80
+ 1 U2P 1
81
+
1o0m/1o0m_ligand.sdf ADDED
@@ -0,0 +1,75 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1o0m_ligand
2
+ -I-interpret-
3
+
4
+ 34 35 0 0 0 0 0 0 0 0999 V2000
5
+ 39.7830 2.7300 22.6050 O 0 0 0 0 0
6
+ 40.3140 1.4790 23.0840 C 0 0 0 0 0
7
+ 39.1940 0.5690 23.5380 C 0 0 0 0 0
8
+ 38.4190 1.2290 24.5710 O 0 0 0 0 0
9
+ 37.0470 0.8860 24.4360 C 0 0 0 0 0
10
+ 36.2880 2.1300 24.2150 N 0 0 0 0 0
11
+ 36.7540 3.1130 23.3700 C 0 0 0 0 0
12
+ 36.1120 4.2700 23.1800 C 0 0 0 0 0
13
+ 34.8870 4.5230 23.8700 C 0 0 0 0 0
14
+ 34.2240 5.5580 23.8050 O 0 0 0 0 0
15
+ 34.4630 3.4950 24.6880 N 0 0 0 0 0
16
+ 35.0910 2.2930 24.9000 C 0 0 0 0 0
17
+ 34.6200 1.4400 25.6360 O 0 0 0 0 0
18
+ 36.9510 -0.1680 23.3260 C 0 0 0 0 0
19
+ 37.0610 -1.4360 23.9550 O 0 0 0 0 0
20
+ 36.4750 -2.7590 23.2470 P 0 0 0 0 0
21
+ 37.2300 -2.9470 21.9400 O 0 0 0 0 0
22
+ 36.7570 -3.8760 24.2380 O 0 0 0 0 0
23
+ 34.9830 -2.5350 23.0430 O 0 0 0 0 0
24
+ 38.1700 0.1940 22.4790 C 0 0 0 0 0
25
+ 38.6490 -0.8970 21.6990 O 0 0 0 0 0
26
+ 40.5052 3.2952 22.3212 H 0 0 0 0 0
27
+ 40.9762 1.6745 23.9274 H 0 0 0 0 0
28
+ 40.8604 0.9929 22.2758 H 0 0 0 0 0
29
+ 39.7155 -0.3341 23.8552 H 0 0 0 0 0
30
+ 36.6048 0.4324 25.3230 H 0 0 0 0 0
31
+ 37.6866 2.9399 22.8330 H 0 0 0 0 0
32
+ 36.5218 5.0178 22.5010 H 0 0 0 0 0
33
+ 33.5876 3.6450 25.1896 H 0 0 0 0 0
34
+ 36.0387 -0.1982 22.7303 H 0 0 0 0 0
35
+ 37.0237 -2.2221 21.3454 H 0 0 0 0 0
36
+ 34.8507 -1.8237 22.4121 H 0 0 0 0 0
37
+ 37.9507 0.9759 21.7519 H 0 0 0 0 0
38
+ 39.4118 -0.6140 21.1894 H 0 0 0 0 0
39
+ 1 2 1 0 0 0
40
+ 2 3 1 0 0 0
41
+ 3 4 1 0 0 0
42
+ 3 20 1 0 0 0
43
+ 4 5 1 0 0 0
44
+ 5 6 1 0 0 0
45
+ 5 14 1 0 0 0
46
+ 6 7 1 0 0 0
47
+ 6 12 1 0 0 0
48
+ 7 8 2 0 0 0
49
+ 8 9 1 0 0 0
50
+ 9 10 2 0 0 0
51
+ 9 11 1 0 0 0
52
+ 11 12 1 0 0 0
53
+ 12 13 2 0 0 0
54
+ 14 15 1 0 0 0
55
+ 14 20 1 0 0 0
56
+ 15 16 1 0 0 0
57
+ 16 17 1 0 0 0
58
+ 16 18 2 0 0 0
59
+ 16 19 1 0 0 0
60
+ 20 21 1 0 0 0
61
+ 1 22 1 0 0 0
62
+ 2 23 1 0 0 0
63
+ 2 24 1 0 0 0
64
+ 3 25 1 0 0 0
65
+ 5 26 1 0 0 0
66
+ 7 27 1 0 0 0
67
+ 8 28 1 0 0 0
68
+ 11 29 1 0 0 0
69
+ 14 30 1 0 0 0
70
+ 17 31 1 0 0 0
71
+ 19 32 1 0 0 0
72
+ 20 33 1 0 0 0
73
+ 21 34 1 0 0 0
74
+ M END
75
+ $$$$
1o0m/1o0m_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,962 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N LYS A 1 36.082 -20.480 26.147 1.00 0.00 N
3
+ ATOM 2 CA LYS A 1 36.524 -19.204 25.592 1.00 0.00 C
4
+ ATOM 3 C LYS A 1 35.338 -18.289 25.304 1.00 0.00 C
5
+ ATOM 4 CB LYS A 1 37.337 -19.426 24.315 1.00 0.00 C
6
+ ATOM 5 O LYS A 1 34.331 -18.727 24.742 1.00 0.00 O
7
+ ATOM 6 CG LYS A 1 38.192 -18.234 23.910 1.00 0.00 C
8
+ ATOM 7 CD LYS A 1 39.075 -18.561 22.713 1.00 0.00 C
9
+ ATOM 8 CE LYS A 1 39.904 -17.358 22.284 1.00 0.00 C
10
+ ATOM 9 NZ LYS A 1 40.798 -17.684 21.133 1.00 0.00 N
11
+ ATOM 10 N GLU A 2 35.250 -17.060 25.855 1.00 0.00 N
12
+ ATOM 11 CA GLU A 2 34.140 -16.125 25.695 1.00 0.00 C
13
+ ATOM 12 C GLU A 2 34.042 -15.626 24.257 1.00 0.00 C
14
+ ATOM 13 CB GLU A 2 34.292 -14.941 26.654 1.00 0.00 C
15
+ ATOM 14 O GLU A 2 35.060 -15.351 23.618 1.00 0.00 O
16
+ ATOM 15 CG GLU A 2 33.116 -13.977 26.632 1.00 0.00 C
17
+ ATOM 16 CD GLU A 2 33.292 -12.792 27.568 1.00 0.00 C
18
+ ATOM 17 OE1 GLU A 2 34.435 -12.305 27.721 1.00 0.00 O
19
+ ATOM 18 OE2 GLU A 2 32.280 -12.349 28.156 1.00 0.00 O
20
+ ATOM 19 N THR A 3 32.876 -15.653 23.635 1.00 0.00 N
21
+ ATOM 20 CA THR A 3 32.670 -15.113 22.294 1.00 0.00 C
22
+ ATOM 21 C THR A 3 32.872 -13.601 22.283 1.00 0.00 C
23
+ ATOM 22 CB THR A 3 31.262 -15.450 21.768 1.00 0.00 C
24
+ ATOM 23 O THR A 3 32.840 -12.957 23.334 1.00 0.00 O
25
+ ATOM 24 CG2 THR A 3 30.988 -16.948 21.849 1.00 0.00 C
26
+ ATOM 25 OG1 THR A 3 30.286 -14.755 22.552 1.00 0.00 O
27
+ ATOM 26 N ALA A 4 33.143 -13.054 21.044 1.00 0.00 N
28
+ ATOM 27 CA ALA A 4 33.274 -11.605 20.908 1.00 0.00 C
29
+ ATOM 28 C ALA A 4 32.022 -10.893 21.413 1.00 0.00 C
30
+ ATOM 29 CB ALA A 4 33.546 -11.230 19.454 1.00 0.00 C
31
+ ATOM 30 O ALA A 4 32.114 -9.852 22.069 1.00 0.00 O
32
+ ATOM 31 N ALA A 5 30.825 -11.400 21.128 1.00 0.00 N
33
+ ATOM 32 CA ALA A 5 29.569 -10.815 21.591 1.00 0.00 C
34
+ ATOM 33 C ALA A 5 29.465 -10.875 23.112 1.00 0.00 C
35
+ ATOM 34 CB ALA A 5 28.382 -11.530 20.951 1.00 0.00 C
36
+ ATOM 35 O ALA A 5 29.039 -9.909 23.750 1.00 0.00 O
37
+ ATOM 36 N ALA A 6 29.823 -11.981 23.664 1.00 0.00 N
38
+ ATOM 37 CA ALA A 6 29.789 -12.123 25.118 1.00 0.00 C
39
+ ATOM 38 C ALA A 6 30.783 -11.174 25.784 1.00 0.00 C
40
+ ATOM 39 CB ALA A 6 30.085 -13.566 25.518 1.00 0.00 C
41
+ ATOM 40 O ALA A 6 30.485 -10.588 26.828 1.00 0.00 O
42
+ ATOM 41 N LYS A 7 31.921 -11.106 25.150 1.00 0.00 N
43
+ ATOM 42 CA LYS A 7 32.917 -10.162 25.652 1.00 0.00 C
44
+ ATOM 43 C LYS A 7 32.389 -8.731 25.608 1.00 0.00 C
45
+ ATOM 44 CB LYS A 7 34.212 -10.269 24.845 1.00 0.00 C
46
+ ATOM 45 O LYS A 7 32.573 -7.968 26.558 1.00 0.00 O
47
+ ATOM 46 CG LYS A 7 35.333 -9.375 25.353 1.00 0.00 C
48
+ ATOM 47 CD LYS A 7 36.602 -9.547 24.529 1.00 0.00 C
49
+ ATOM 48 CE LYS A 7 37.726 -8.654 25.037 1.00 0.00 C
50
+ ATOM 49 NZ LYS A 7 38.977 -8.829 24.241 1.00 0.00 N
51
+ ATOM 50 N PHE A 8 31.711 -8.321 24.510 1.00 0.00 N
52
+ ATOM 51 CA PHE A 8 31.091 -7.006 24.401 1.00 0.00 C
53
+ ATOM 52 C PHE A 8 30.105 -6.777 25.541 1.00 0.00 C
54
+ ATOM 53 CB PHE A 8 30.377 -6.857 23.053 1.00 0.00 C
55
+ ATOM 54 O PHE A 8 30.134 -5.729 26.191 1.00 0.00 O
56
+ ATOM 55 CG PHE A 8 29.628 -5.561 22.902 1.00 0.00 C
57
+ ATOM 56 CD1 PHE A 8 30.233 -4.457 22.314 1.00 0.00 C
58
+ ATOM 57 CD2 PHE A 8 28.319 -5.446 23.350 1.00 0.00 C
59
+ ATOM 58 CE1 PHE A 8 29.542 -3.255 22.173 1.00 0.00 C
60
+ ATOM 59 CE2 PHE A 8 27.622 -4.249 23.213 1.00 0.00 C
61
+ ATOM 60 CZ PHE A 8 28.236 -3.154 22.626 1.00 0.00 C
62
+ ATOM 61 N GLU A 9 29.256 -7.724 25.786 1.00 0.00 N
63
+ ATOM 62 CA GLU A 9 28.236 -7.582 26.820 1.00 0.00 C
64
+ ATOM 63 C GLU A 9 28.867 -7.436 28.201 1.00 0.00 C
65
+ ATOM 64 CB GLU A 9 27.280 -8.778 26.801 1.00 0.00 C
66
+ ATOM 65 O GLU A 9 28.471 -6.568 28.982 1.00 0.00 O
67
+ ATOM 66 CG GLU A 9 26.400 -8.842 25.561 1.00 0.00 C
68
+ ATOM 67 CD GLU A 9 25.409 -9.996 25.588 1.00 0.00 C
69
+ ATOM 68 OE1 GLU A 9 25.048 -10.459 26.693 1.00 0.00 O
70
+ ATOM 69 OE2 GLU A 9 24.994 -10.439 24.495 1.00 0.00 O
71
+ ATOM 70 N ARG A 10 29.804 -8.287 28.468 1.00 0.00 N
72
+ ATOM 71 CA ARG A 10 30.481 -8.231 29.760 1.00 0.00 C
73
+ ATOM 72 C ARG A 10 31.170 -6.886 29.958 1.00 0.00 C
74
+ ATOM 73 CB ARG A 10 31.501 -9.365 29.882 1.00 0.00 C
75
+ ATOM 74 O ARG A 10 31.103 -6.302 31.042 1.00 0.00 O
76
+ ATOM 75 CG ARG A 10 32.330 -9.313 31.156 1.00 0.00 C
77
+ ATOM 76 CD ARG A 10 33.250 -10.519 31.279 1.00 0.00 C
78
+ ATOM 77 NE ARG A 10 34.146 -10.633 30.133 1.00 0.00 N
79
+ ATOM 78 NH1 ARG A 10 35.633 -9.028 30.873 1.00 0.00 N
80
+ ATOM 79 NH2 ARG A 10 36.000 -10.106 28.883 1.00 0.00 N
81
+ ATOM 80 CZ ARG A 10 35.258 -9.922 29.966 1.00 0.00 C
82
+ ATOM 81 N GLN A 11 31.778 -6.353 28.920 1.00 0.00 N
83
+ ATOM 82 CA GLN A 11 32.613 -5.162 29.043 1.00 0.00 C
84
+ ATOM 83 C GLN A 11 31.769 -3.892 29.003 1.00 0.00 C
85
+ ATOM 84 CB GLN A 11 33.668 -5.127 27.937 1.00 0.00 C
86
+ ATOM 85 O GLN A 11 32.148 -2.869 29.578 1.00 0.00 O
87
+ ATOM 86 CG GLN A 11 34.727 -6.215 28.062 1.00 0.00 C
88
+ ATOM 87 CD GLN A 11 35.854 -6.055 27.060 1.00 0.00 C
89
+ ATOM 88 NE2 GLN A 11 36.790 -6.998 27.064 1.00 0.00 N
90
+ ATOM 89 OE1 GLN A 11 35.884 -5.091 26.288 1.00 0.00 O
91
+ ATOM 90 N HIS A 12 30.518 -3.936 28.402 1.00 0.00 N
92
+ ATOM 91 CA HIS A 12 29.923 -2.638 28.099 1.00 0.00 C
93
+ ATOM 92 C HIS A 12 28.479 -2.567 28.584 1.00 0.00 C
94
+ ATOM 93 CB HIS A 12 29.986 -2.358 26.597 1.00 0.00 C
95
+ ATOM 94 O HIS A 12 27.912 -1.479 28.702 1.00 0.00 O
96
+ ATOM 95 CG HIS A 12 31.380 -2.246 26.065 1.00 0.00 C
97
+ ATOM 96 CD2 HIS A 12 32.121 -3.105 25.327 1.00 0.00 C
98
+ ATOM 97 ND1 HIS A 12 32.172 -1.140 26.284 1.00 0.00 N
99
+ ATOM 98 CE1 HIS A 12 33.345 -1.324 25.701 1.00 0.00 C
100
+ ATOM 99 NE2 HIS A 12 33.340 -2.508 25.113 1.00 0.00 N
101
+ ATOM 100 N MET A 13 27.828 -3.630 28.854 1.00 0.00 N
102
+ ATOM 101 CA MET A 13 26.405 -3.598 29.182 1.00 0.00 C
103
+ ATOM 102 C MET A 13 26.196 -3.533 30.691 1.00 0.00 C
104
+ ATOM 103 CB MET A 13 25.694 -4.825 28.608 1.00 0.00 C
105
+ ATOM 104 O MET A 13 26.785 -4.316 31.438 1.00 0.00 O
106
+ ATOM 105 CG MET A 13 25.795 -4.941 27.095 1.00 0.00 C
107
+ ATOM 106 SD MET A 13 25.100 -3.479 26.230 1.00 0.00 S
108
+ ATOM 107 CE MET A 13 23.371 -3.582 26.769 1.00 0.00 C
109
+ ATOM 108 N ASP A 14 25.434 -2.623 31.126 1.00 0.00 N
110
+ ATOM 109 CA ASP A 14 24.925 -2.537 32.491 1.00 0.00 C
111
+ ATOM 110 C ASP A 14 23.511 -1.957 32.515 1.00 0.00 C
112
+ ATOM 111 CB ASP A 14 25.856 -1.688 33.359 1.00 0.00 C
113
+ ATOM 112 O ASP A 14 23.332 -0.753 32.709 1.00 0.00 O
114
+ ATOM 113 CG ASP A 14 25.424 -1.632 34.814 1.00 0.00 C
115
+ ATOM 114 OD1 ASP A 14 24.700 -2.543 35.270 1.00 0.00 O
116
+ ATOM 115 OD2 ASP A 14 25.809 -0.667 35.510 1.00 0.00 O
117
+ ATOM 116 N SER A 15 22.494 -2.832 32.321 1.00 0.00 N
118
+ ATOM 117 CA SER A 15 21.112 -2.371 32.228 1.00 0.00 C
119
+ ATOM 118 C SER A 15 20.533 -2.075 33.606 1.00 0.00 C
120
+ ATOM 119 CB SER A 15 20.248 -3.413 31.516 1.00 0.00 C
121
+ ATOM 120 O SER A 15 19.426 -1.544 33.720 1.00 0.00 O
122
+ ATOM 121 OG SER A 15 20.442 -4.699 32.080 1.00 0.00 O
123
+ ATOM 122 N SER A 16 21.233 -2.273 34.604 1.00 0.00 N
124
+ ATOM 123 CA SER A 16 20.804 -1.972 35.966 1.00 0.00 C
125
+ ATOM 124 C SER A 16 21.209 -0.559 36.373 1.00 0.00 C
126
+ ATOM 125 CB SER A 16 21.393 -2.983 36.950 1.00 0.00 C
127
+ ATOM 126 O SER A 16 22.393 -0.218 36.359 1.00 0.00 O
128
+ ATOM 127 OG SER A 16 21.066 -2.635 38.285 1.00 0.00 O
129
+ ATOM 128 N THR A 17 20.364 0.517 36.060 1.00 0.00 N
130
+ ATOM 129 CA THR A 17 20.532 1.966 36.095 1.00 0.00 C
131
+ ATOM 130 C THR A 17 20.846 2.440 37.510 1.00 0.00 C
132
+ ATOM 131 CB THR A 17 19.274 2.686 35.576 1.00 0.00 C
133
+ ATOM 132 O THR A 17 21.290 3.574 37.707 1.00 0.00 O
134
+ ATOM 133 CG2 THR A 17 19.012 2.352 34.111 1.00 0.00 C
135
+ ATOM 134 OG1 THR A 17 18.142 2.281 36.356 1.00 0.00 O
136
+ ATOM 135 N SER A 18 20.426 1.816 38.533 1.00 0.00 N
137
+ ATOM 136 CA SER A 18 20.275 2.467 39.830 1.00 0.00 C
138
+ ATOM 137 C SER A 18 21.621 2.928 40.378 1.00 0.00 C
139
+ ATOM 138 CB SER A 18 19.606 1.522 40.829 1.00 0.00 C
140
+ ATOM 139 O SER A 18 21.703 3.953 41.057 1.00 0.00 O
141
+ ATOM 140 OG SER A 18 20.361 0.331 40.979 1.00 0.00 O
142
+ ATOM 141 N ALA A 19 22.700 2.414 39.908 1.00 0.00 N
143
+ ATOM 142 CA ALA A 19 23.976 2.751 40.534 1.00 0.00 C
144
+ ATOM 143 C ALA A 19 24.782 3.703 39.656 1.00 0.00 C
145
+ ATOM 144 CB ALA A 19 24.780 1.484 40.818 1.00 0.00 C
146
+ ATOM 145 O ALA A 19 25.824 4.214 40.076 1.00 0.00 O
147
+ ATOM 146 N ALA A 20 24.298 4.082 38.569 1.00 0.00 N
148
+ ATOM 147 CA ALA A 20 25.105 4.913 37.682 1.00 0.00 C
149
+ ATOM 148 C ALA A 20 25.305 6.308 38.268 1.00 0.00 C
150
+ ATOM 149 CB ALA A 20 24.457 5.006 36.302 1.00 0.00 C
151
+ ATOM 150 O ALA A 20 26.243 7.016 37.895 1.00 0.00 O
152
+ ATOM 151 N SER A 21 24.554 6.636 39.348 1.00 0.00 N
153
+ ATOM 152 CA SER A 21 24.669 7.987 39.885 1.00 0.00 C
154
+ ATOM 153 C SER A 21 25.773 8.072 40.935 1.00 0.00 C
155
+ ATOM 154 CB SER A 21 23.340 8.438 40.493 1.00 0.00 C
156
+ ATOM 155 O SER A 21 26.108 9.161 41.405 1.00 0.00 O
157
+ ATOM 156 OG SER A 21 22.884 7.502 41.455 1.00 0.00 O
158
+ ATOM 157 N SER A 22 26.304 6.943 41.168 1.00 0.00 N
159
+ ATOM 158 CA SER A 22 27.352 6.991 42.181 1.00 0.00 C
160
+ ATOM 159 C SER A 22 28.688 7.411 41.576 1.00 0.00 C
161
+ ATOM 160 CB SER A 22 27.499 5.631 42.866 1.00 0.00 C
162
+ ATOM 161 O SER A 22 29.048 6.966 40.484 1.00 0.00 O
163
+ ATOM 162 OG SER A 22 28.676 5.589 43.654 1.00 0.00 O
164
+ ATOM 163 N SER A 23 29.410 8.306 42.242 1.00 0.00 N
165
+ ATOM 164 CA SER A 23 30.738 8.743 41.826 1.00 0.00 C
166
+ ATOM 165 C SER A 23 31.724 7.579 41.809 1.00 0.00 C
167
+ ATOM 166 CB SER A 23 31.254 9.847 42.750 1.00 0.00 C
168
+ ATOM 167 O SER A 23 32.744 7.633 41.120 1.00 0.00 O
169
+ ATOM 168 OG SER A 23 31.298 9.398 44.094 1.00 0.00 O
170
+ ATOM 169 N ASN A 24 31.340 6.520 42.512 1.00 0.00 N
171
+ ATOM 170 CA ASN A 24 32.220 5.361 42.611 1.00 0.00 C
172
+ ATOM 171 C ASN A 24 31.849 4.287 41.590 1.00 0.00 C
173
+ ATOM 172 CB ASN A 24 32.189 4.781 44.026 1.00 0.00 C
174
+ ATOM 173 O ASN A 24 32.361 3.168 41.648 1.00 0.00 O
175
+ ATOM 174 CG ASN A 24 33.402 3.925 44.332 1.00 0.00 C
176
+ ATOM 175 ND2 ASN A 24 33.218 2.917 45.176 1.00 0.00 N
177
+ ATOM 176 OD1 ASN A 24 34.495 4.168 43.816 1.00 0.00 O
178
+ ATOM 177 N TYR A 25 30.851 4.517 40.779 1.00 0.00 N
179
+ ATOM 178 CA TYR A 25 30.322 3.551 39.823 1.00 0.00 C
180
+ ATOM 179 C TYR A 25 31.445 2.918 39.010 1.00 0.00 C
181
+ ATOM 180 CB TYR A 25 29.312 4.220 38.885 1.00 0.00 C
182
+ ATOM 181 O TYR A 25 31.555 1.691 38.942 1.00 0.00 O
183
+ ATOM 182 CG TYR A 25 28.892 3.350 37.725 1.00 0.00 C
184
+ ATOM 183 CD1 TYR A 25 29.536 3.440 36.493 1.00 0.00 C
185
+ ATOM 184 CD2 TYR A 25 27.852 2.437 37.858 1.00 0.00 C
186
+ ATOM 185 CE1 TYR A 25 29.152 2.641 35.421 1.00 0.00 C
187
+ ATOM 186 CE2 TYR A 25 27.459 1.633 36.793 1.00 0.00 C
188
+ ATOM 187 OH TYR A 25 27.729 0.950 34.522 1.00 0.00 O
189
+ ATOM 188 CZ TYR A 25 28.114 1.743 35.580 1.00 0.00 C
190
+ ATOM 189 N CYS A 26 32.239 3.785 38.416 1.00 0.00 N
191
+ ATOM 190 CA CYS A 26 33.273 3.280 37.518 1.00 0.00 C
192
+ ATOM 191 C CYS A 26 34.269 2.408 38.272 1.00 0.00 C
193
+ ATOM 192 CB CYS A 26 34.004 4.438 36.840 1.00 0.00 C
194
+ ATOM 193 O CYS A 26 34.645 1.335 37.795 1.00 0.00 O
195
+ ATOM 194 SG CYS A 26 33.082 5.186 35.479 1.00 0.00 S
196
+ ATOM 195 N ASN A 27 34.724 2.848 39.470 1.00 0.00 N
197
+ ATOM 196 CA ASN A 27 35.671 2.039 40.230 1.00 0.00 C
198
+ ATOM 197 C ASN A 27 35.103 0.659 40.545 1.00 0.00 C
199
+ ATOM 198 CB ASN A 27 36.075 2.755 41.521 1.00 0.00 C
200
+ ATOM 199 O ASN A 27 35.806 -0.347 40.435 1.00 0.00 O
201
+ ATOM 200 CG ASN A 27 36.927 3.983 41.266 1.00 0.00 C
202
+ ATOM 201 ND2 ASN A 27 36.816 4.974 42.142 1.00 0.00 N
203
+ ATOM 202 OD1 ASN A 27 37.679 4.040 40.288 1.00 0.00 O
204
+ ATOM 203 N GLN A 28 33.859 0.598 40.882 1.00 0.00 N
205
+ ATOM 204 CA GLN A 28 33.203 -0.658 41.234 1.00 0.00 C
206
+ ATOM 205 C GLN A 28 32.997 -1.535 40.001 1.00 0.00 C
207
+ ATOM 206 CB GLN A 28 31.861 -0.391 41.918 1.00 0.00 C
208
+ ATOM 207 O GLN A 28 33.321 -2.724 40.018 1.00 0.00 O
209
+ ATOM 208 CG GLN A 28 31.990 0.221 43.306 1.00 0.00 C
210
+ ATOM 209 CD GLN A 28 30.645 0.495 43.954 1.00 0.00 C
211
+ ATOM 210 NE2 GLN A 28 30.668 1.138 45.116 1.00 0.00 N
212
+ ATOM 211 OE1 GLN A 28 29.596 0.132 43.414 1.00 0.00 O
213
+ ATOM 212 N MET A 29 32.531 -0.915 38.949 1.00 0.00 N
214
+ ATOM 213 CA MET A 29 32.151 -1.703 37.779 1.00 0.00 C
215
+ ATOM 214 C MET A 29 33.386 -2.206 37.038 1.00 0.00 C
216
+ ATOM 215 CB MET A 29 31.276 -0.877 36.835 1.00 0.00 C
217
+ ATOM 216 O MET A 29 33.414 -3.345 36.569 1.00 0.00 O
218
+ ATOM 217 CG MET A 29 29.852 -0.686 37.331 1.00 0.00 C
219
+ ATOM 218 SD MET A 29 28.932 -2.268 37.457 1.00 0.00 S
220
+ ATOM 219 CE MET A 29 28.612 -2.593 35.701 1.00 0.00 C
221
+ ATOM 220 N MET A 30 34.451 -1.308 36.905 1.00 0.00 N
222
+ ATOM 221 CA MET A 30 35.676 -1.746 36.242 1.00 0.00 C
223
+ ATOM 222 C MET A 30 36.265 -2.967 36.940 1.00 0.00 C
224
+ ATOM 223 CB MET A 30 36.705 -0.614 36.210 1.00 0.00 C
225
+ ATOM 224 O MET A 30 36.687 -3.920 36.281 1.00 0.00 O
226
+ ATOM 225 CG MET A 30 36.235 0.621 35.457 1.00 0.00 C
227
+ ATOM 226 SD MET A 30 36.129 0.341 33.647 1.00 0.00 S
228
+ ATOM 227 CE MET A 30 37.886 0.448 33.203 1.00 0.00 C
229
+ ATOM 228 N LYS A 31 36.206 -3.003 38.221 1.00 0.00 N
230
+ ATOM 229 CA LYS A 31 36.732 -4.115 39.008 1.00 0.00 C
231
+ ATOM 230 C LYS A 31 35.819 -5.334 38.918 1.00 0.00 C
232
+ ATOM 231 CB LYS A 31 36.911 -3.700 40.469 1.00 0.00 C
233
+ ATOM 232 O LYS A 31 36.281 -6.445 38.656 1.00 0.00 O
234
+ ATOM 233 CG LYS A 31 37.603 -4.748 41.329 1.00 0.00 C
235
+ ATOM 234 CD LYS A 31 37.848 -4.238 42.744 1.00 0.00 C
236
+ ATOM 235 CE LYS A 31 38.542 -5.285 43.604 1.00 0.00 C
237
+ ATOM 236 NZ LYS A 31 38.811 -4.778 44.984 1.00 0.00 N
238
+ ATOM 237 N SER A 32 34.506 -5.190 39.093 1.00 0.00 N
239
+ ATOM 238 CA SER A 32 33.567 -6.306 39.138 1.00 0.00 C
240
+ ATOM 239 C SER A 32 33.488 -7.016 37.791 1.00 0.00 C
241
+ ATOM 240 CB SER A 32 32.177 -5.822 39.550 1.00 0.00 C
242
+ ATOM 241 O SER A 32 33.212 -8.217 37.731 1.00 0.00 O
243
+ ATOM 242 OG SER A 32 31.565 -5.094 38.498 1.00 0.00 O
244
+ ATOM 243 N ARG A 33 33.797 -6.263 36.717 1.00 0.00 N
245
+ ATOM 244 CA ARG A 33 33.735 -6.858 35.385 1.00 0.00 C
246
+ ATOM 245 C ARG A 33 35.112 -7.329 34.932 1.00 0.00 C
247
+ ATOM 246 CB ARG A 33 33.165 -5.859 34.377 1.00 0.00 C
248
+ ATOM 247 O ARG A 33 35.306 -7.662 33.761 1.00 0.00 O
249
+ ATOM 248 CG ARG A 33 31.747 -5.406 34.691 1.00 0.00 C
250
+ ATOM 249 CD ARG A 33 30.745 -6.543 34.539 1.00 0.00 C
251
+ ATOM 250 NE ARG A 33 29.377 -6.089 34.765 1.00 0.00 N
252
+ ATOM 251 NH1 ARG A 33 28.640 -6.583 32.632 1.00 0.00 N
253
+ ATOM 252 NH2 ARG A 33 27.198 -5.680 34.167 1.00 0.00 N
254
+ ATOM 253 CZ ARG A 33 28.407 -6.118 33.854 1.00 0.00 C
255
+ ATOM 254 N ASN A 34 36.042 -7.354 35.867 1.00 0.00 N
256
+ ATOM 255 CA ASN A 34 37.392 -7.860 35.636 1.00 0.00 C
257
+ ATOM 256 C ASN A 34 38.081 -7.116 34.495 1.00 0.00 C
258
+ ATOM 257 CB ASN A 34 37.359 -9.362 35.346 1.00 0.00 C
259
+ ATOM 258 O ASN A 34 38.807 -7.720 33.704 1.00 0.00 O
260
+ ATOM 259 CG ASN A 34 37.052 -10.187 36.580 1.00 0.00 C
261
+ ATOM 260 ND2 ASN A 34 36.213 -11.204 36.420 1.00 0.00 N
262
+ ATOM 261 OD1 ASN A 34 37.564 -9.913 37.669 1.00 0.00 O
263
+ ATOM 262 N LEU A 35 37.880 -5.822 34.397 1.00 0.00 N
264
+ ATOM 263 CA LEU A 35 38.501 -5.011 33.356 1.00 0.00 C
265
+ ATOM 264 C LEU A 35 39.830 -4.438 33.834 1.00 0.00 C
266
+ ATOM 265 CB LEU A 35 37.565 -3.876 32.931 1.00 0.00 C
267
+ ATOM 266 O LEU A 35 40.545 -3.791 33.065 1.00 0.00 O
268
+ ATOM 267 CG LEU A 35 36.205 -4.293 32.367 1.00 0.00 C
269
+ ATOM 268 CD1 LEU A 35 35.378 -3.062 32.015 1.00 0.00 C
270
+ ATOM 269 CD2 LEU A 35 36.385 -5.190 31.148 1.00 0.00 C
271
+ ATOM 270 N THR A 36 40.163 -4.720 35.082 1.00 0.00 N
272
+ ATOM 271 CA THR A 36 41.401 -4.226 35.677 1.00 0.00 C
273
+ ATOM 272 C THR A 36 42.242 -5.382 36.210 1.00 0.00 C
274
+ ATOM 273 CB THR A 36 41.116 -3.228 36.814 1.00 0.00 C
275
+ ATOM 274 O THR A 36 43.051 -5.199 37.123 1.00 0.00 O
276
+ ATOM 275 CG2 THR A 36 40.359 -2.009 36.299 1.00 0.00 C
277
+ ATOM 276 OG1 THR A 36 40.329 -3.874 37.823 1.00 0.00 O
278
+ ATOM 277 N LYS A 37 41.971 -6.618 35.776 1.00 0.00 N
279
+ ATOM 278 CA LYS A 37 42.644 -7.812 36.284 1.00 0.00 C
280
+ ATOM 279 C LYS A 37 44.149 -7.738 36.042 1.00 0.00 C
281
+ ATOM 280 CB LYS A 37 42.069 -9.070 35.632 1.00 0.00 C
282
+ ATOM 281 O LYS A 37 44.941 -8.069 36.927 1.00 0.00 O
283
+ ATOM 282 CG LYS A 37 42.637 -10.369 36.186 1.00 0.00 C
284
+ ATOM 283 CD LYS A 37 42.015 -11.584 35.511 1.00 0.00 C
285
+ ATOM 284 CE LYS A 37 42.664 -12.879 35.980 1.00 0.00 C
286
+ ATOM 285 NZ LYS A 37 42.064 -14.073 35.315 1.00 0.00 N
287
+ ATOM 286 N ASP A 38 44.683 -7.261 34.967 1.00 0.00 N
288
+ ATOM 287 CA ASP A 38 46.100 -7.280 34.618 1.00 0.00 C
289
+ ATOM 288 C ASP A 38 46.681 -5.867 34.599 1.00 0.00 C
290
+ ATOM 289 CB ASP A 38 46.308 -7.951 33.258 1.00 0.00 C
291
+ ATOM 290 O ASP A 38 47.856 -5.670 34.913 1.00 0.00 O
292
+ ATOM 291 CG ASP A 38 45.955 -9.428 33.266 1.00 0.00 C
293
+ ATOM 292 OD1 ASP A 38 46.338 -10.141 34.218 1.00 0.00 O
294
+ ATOM 293 OD2 ASP A 38 45.290 -9.883 32.310 1.00 0.00 O
295
+ ATOM 294 N ARG A 39 45.997 -4.907 34.268 1.00 0.00 N
296
+ ATOM 295 CA ARG A 39 46.366 -3.499 34.178 1.00 0.00 C
297
+ ATOM 296 C ARG A 39 45.141 -2.602 34.326 1.00 0.00 C
298
+ ATOM 297 CB ARG A 39 47.068 -3.210 32.849 1.00 0.00 C
299
+ ATOM 298 O ARG A 39 44.005 -3.073 34.236 1.00 0.00 O
300
+ ATOM 299 CG ARG A 39 46.179 -3.400 31.629 1.00 0.00 C
301
+ ATOM 300 CD ARG A 39 46.935 -3.132 30.334 1.00 0.00 C
302
+ ATOM 301 NE ARG A 39 46.078 -3.303 29.166 1.00 0.00 N
303
+ ATOM 302 NH1 ARG A 39 47.495 -2.206 27.708 1.00 0.00 N
304
+ ATOM 303 NH2 ARG A 39 45.511 -3.069 26.952 1.00 0.00 N
305
+ ATOM 304 CZ ARG A 39 46.363 -2.859 27.944 1.00 0.00 C
306
+ ATOM 305 N CYS A 40 45.402 -1.420 34.593 1.00 0.00 N
307
+ ATOM 306 CA CYS A 40 44.301 -0.464 34.587 1.00 0.00 C
308
+ ATOM 307 C CYS A 40 43.863 -0.143 33.163 1.00 0.00 C
309
+ ATOM 308 CB CYS A 40 44.704 0.822 35.308 1.00 0.00 C
310
+ ATOM 309 O CYS A 40 44.650 0.377 32.370 1.00 0.00 O
311
+ ATOM 310 SG CYS A 40 45.173 0.573 37.034 1.00 0.00 S
312
+ ATOM 311 N LYS A 41 42.636 -0.551 32.780 1.00 0.00 N
313
+ ATOM 312 CA LYS A 41 42.096 -0.182 31.474 1.00 0.00 C
314
+ ATOM 313 C LYS A 41 41.855 1.323 31.385 1.00 0.00 C
315
+ ATOM 314 CB LYS A 41 40.796 -0.939 31.198 1.00 0.00 C
316
+ ATOM 315 O LYS A 41 41.107 1.885 32.187 1.00 0.00 O
317
+ ATOM 316 CG LYS A 41 40.240 -0.723 29.798 1.00 0.00 C
318
+ ATOM 317 CD LYS A 41 39.061 -1.646 29.517 1.00 0.00 C
319
+ ATOM 318 CE LYS A 41 38.484 -1.409 28.127 1.00 0.00 C
320
+ ATOM 319 NZ LYS A 41 37.405 -2.389 27.802 1.00 0.00 N
321
+ ATOM 320 N PRO A 42 42.433 1.988 30.444 1.00 0.00 N
322
+ ATOM 321 CA PRO A 42 42.399 3.452 30.445 1.00 0.00 C
323
+ ATOM 322 C PRO A 42 40.986 4.010 30.285 1.00 0.00 C
324
+ ATOM 323 CB PRO A 42 43.272 3.826 29.244 1.00 0.00 C
325
+ ATOM 324 O PRO A 42 40.651 5.034 30.888 1.00 0.00 O
326
+ ATOM 325 CG PRO A 42 44.226 2.686 29.096 1.00 0.00 C
327
+ ATOM 326 CD PRO A 42 43.534 1.426 29.529 1.00 0.00 C
328
+ ATOM 327 N VAL A 43 40.165 3.356 29.478 1.00 0.00 N
329
+ ATOM 328 CA VAL A 43 38.826 3.875 29.226 1.00 0.00 C
330
+ ATOM 329 C VAL A 43 37.864 2.719 28.967 1.00 0.00 C
331
+ ATOM 330 CB VAL A 43 38.811 4.858 28.034 1.00 0.00 C
332
+ ATOM 331 O VAL A 43 38.244 1.709 28.371 1.00 0.00 O
333
+ ATOM 332 CG1 VAL A 43 37.389 5.328 27.737 1.00 0.00 C
334
+ ATOM 333 CG2 VAL A 43 39.723 6.051 28.315 1.00 0.00 C
335
+ ATOM 334 N ASN A 44 36.650 2.884 29.418 1.00 0.00 N
336
+ ATOM 335 CA ASN A 44 35.536 1.997 29.104 1.00 0.00 C
337
+ ATOM 336 C ASN A 44 34.201 2.736 29.146 1.00 0.00 C
338
+ ATOM 337 CB ASN A 44 35.512 0.804 30.064 1.00 0.00 C
339
+ ATOM 338 O ASN A 44 34.073 3.756 29.826 1.00 0.00 O
340
+ ATOM 339 CG ASN A 44 34.640 -0.330 29.563 1.00 0.00 C
341
+ ATOM 340 ND2 ASN A 44 33.428 -0.427 30.099 1.00 0.00 N
342
+ ATOM 341 OD1 ASN A 44 35.051 -1.114 28.703 1.00 0.00 O
343
+ ATOM 342 N THR A 45 33.269 2.266 28.392 1.00 0.00 N
344
+ ATOM 343 CA THR A 45 31.917 2.815 28.390 1.00 0.00 C
345
+ ATOM 344 C THR A 45 30.896 1.739 28.745 1.00 0.00 C
346
+ ATOM 345 CB THR A 45 31.566 3.428 27.022 1.00 0.00 C
347
+ ATOM 346 O THR A 45 30.910 0.648 28.171 1.00 0.00 O
348
+ ATOM 347 CG2 THR A 45 30.163 4.028 27.032 1.00 0.00 C
349
+ ATOM 348 OG1 THR A 45 32.512 4.458 26.710 1.00 0.00 O
350
+ ATOM 349 N PHE A 46 30.032 2.013 29.679 1.00 0.00 N
351
+ ATOM 350 CA PHE A 46 28.910 1.138 30.001 1.00 0.00 C
352
+ ATOM 351 C PHE A 46 27.605 1.711 29.460 1.00 0.00 C
353
+ ATOM 352 CB PHE A 46 28.805 0.931 31.515 1.00 0.00 C
354
+ ATOM 353 O PHE A 46 27.306 2.889 29.665 1.00 0.00 O
355
+ ATOM 354 CG PHE A 46 29.961 0.169 32.104 1.00 0.00 C
356
+ ATOM 355 CD1 PHE A 46 30.040 -1.213 31.972 1.00 0.00 C
357
+ ATOM 356 CD2 PHE A 46 30.968 0.833 32.792 1.00 0.00 C
358
+ ATOM 357 CE1 PHE A 46 31.109 -1.921 32.517 1.00 0.00 C
359
+ ATOM 358 CE2 PHE A 46 32.039 0.132 33.339 1.00 0.00 C
360
+ ATOM 359 CZ PHE A 46 32.106 -1.245 33.201 1.00 0.00 C
361
+ ATOM 360 N VAL A 47 26.893 0.875 28.733 1.00 0.00 N
362
+ ATOM 361 CA VAL A 47 25.599 1.253 28.174 1.00 0.00 C
363
+ ATOM 362 C VAL A 47 24.478 0.759 29.087 1.00 0.00 C
364
+ ATOM 363 CB VAL A 47 25.411 0.692 26.748 1.00 0.00 C
365
+ ATOM 364 O VAL A 47 24.441 -0.417 29.455 1.00 0.00 O
366
+ ATOM 365 CG1 VAL A 47 24.100 1.188 26.139 1.00 0.00 C
367
+ ATOM 366 CG2 VAL A 47 26.594 1.078 25.863 1.00 0.00 C
368
+ ATOM 367 N HIS A 48 23.539 1.604 29.425 1.00 0.00 N
369
+ ATOM 368 CA HIS A 48 22.548 1.296 30.449 1.00 0.00 C
370
+ ATOM 369 C HIS A 48 21.212 0.909 29.826 1.00 0.00 C
371
+ ATOM 370 CB HIS A 48 22.363 2.487 31.392 1.00 0.00 C
372
+ ATOM 371 O HIS A 48 20.233 0.678 30.539 1.00 0.00 O
373
+ ATOM 372 CG HIS A 48 23.606 2.863 32.133 1.00 0.00 C
374
+ ATOM 373 CD2 HIS A 48 24.309 4.020 32.161 1.00 0.00 C
375
+ ATOM 374 ND1 HIS A 48 24.268 1.990 32.970 1.00 0.00 N
376
+ ATOM 375 CE1 HIS A 48 25.326 2.596 33.482 1.00 0.00 C
377
+ ATOM 376 NE2 HIS A 48 25.373 3.829 33.007 1.00 0.00 N
378
+ ATOM 377 N GLU A 49 21.200 0.756 28.526 1.00 0.00 N
379
+ ATOM 378 CA GLU A 49 20.026 0.289 27.795 1.00 0.00 C
380
+ ATOM 379 C GLU A 49 19.939 -1.235 27.807 1.00 0.00 C
381
+ ATOM 380 CB GLU A 49 20.050 0.804 26.354 1.00 0.00 C
382
+ ATOM 381 O GLU A 49 20.889 -1.913 28.203 1.00 0.00 O
383
+ ATOM 382 CG GLU A 49 20.160 2.317 26.242 1.00 0.00 C
384
+ ATOM 383 CD GLU A 49 18.977 3.051 26.855 1.00 0.00 C
385
+ ATOM 384 OE1 GLU A 49 17.871 2.468 26.925 1.00 0.00 O
386
+ ATOM 385 OE2 GLU A 49 19.158 4.219 27.266 1.00 0.00 O
387
+ ATOM 386 N SER A 50 18.789 -1.714 27.427 1.00 0.00 N
388
+ ATOM 387 CA SER A 50 18.652 -3.163 27.321 1.00 0.00 C
389
+ ATOM 388 C SER A 50 19.551 -3.725 26.225 1.00 0.00 C
390
+ ATOM 389 CB SER A 50 17.198 -3.545 27.044 1.00 0.00 C
391
+ ATOM 390 O SER A 50 19.889 -3.021 25.271 1.00 0.00 O
392
+ ATOM 391 OG SER A 50 16.829 -3.197 25.721 1.00 0.00 O
393
+ ATOM 392 N LEU A 51 19.961 -4.921 26.408 1.00 0.00 N
394
+ ATOM 393 CA LEU A 51 20.770 -5.592 25.397 1.00 0.00 C
395
+ ATOM 394 C LEU A 51 20.055 -5.606 24.051 1.00 0.00 C
396
+ ATOM 395 CB LEU A 51 21.093 -7.024 25.833 1.00 0.00 C
397
+ ATOM 396 O LEU A 51 20.684 -5.415 23.006 1.00 0.00 O
398
+ ATOM 397 CG LEU A 51 21.899 -7.867 24.844 1.00 0.00 C
399
+ ATOM 398 CD1 LEU A 51 23.221 -7.181 24.516 1.00 0.00 C
400
+ ATOM 399 CD2 LEU A 51 22.141 -9.265 25.406 1.00 0.00 C
401
+ ATOM 400 N ALA A 52 18.747 -5.834 24.068 1.00 0.00 N
402
+ ATOM 401 CA ALA A 52 17.963 -5.848 22.836 1.00 0.00 C
403
+ ATOM 402 C ALA A 52 18.064 -4.512 22.106 1.00 0.00 C
404
+ ATOM 403 CB ALA A 52 16.504 -6.177 23.138 1.00 0.00 C
405
+ ATOM 404 O ALA A 52 18.200 -4.475 20.881 1.00 0.00 O
406
+ ATOM 405 N ASP A 53 18.006 -3.411 22.838 1.00 0.00 N
407
+ ATOM 406 CA ASP A 53 18.112 -2.085 22.239 1.00 0.00 C
408
+ ATOM 407 C ASP A 53 19.495 -1.865 21.631 1.00 0.00 C
409
+ ATOM 408 CB ASP A 53 17.815 -1.001 23.277 1.00 0.00 C
410
+ ATOM 409 O ASP A 53 19.619 -1.289 20.548 1.00 0.00 O
411
+ ATOM 410 CG ASP A 53 16.348 -0.935 23.662 1.00 0.00 C
412
+ ATOM 411 OD1 ASP A 53 15.486 -1.350 22.857 1.00 0.00 O
413
+ ATOM 412 OD2 ASP A 53 16.050 -0.460 24.780 1.00 0.00 O
414
+ ATOM 413 N VAL A 54 20.521 -2.348 22.303 1.00 0.00 N
415
+ ATOM 414 CA VAL A 54 21.880 -2.164 21.805 1.00 0.00 C
416
+ ATOM 415 C VAL A 54 22.111 -3.060 20.589 1.00 0.00 C
417
+ ATOM 416 CB VAL A 54 22.931 -2.468 22.896 1.00 0.00 C
418
+ ATOM 417 O VAL A 54 22.746 -2.646 19.617 1.00 0.00 O
419
+ ATOM 418 CG1 VAL A 54 24.343 -2.420 22.316 1.00 0.00 C
420
+ ATOM 419 CG2 VAL A 54 22.794 -1.484 24.057 1.00 0.00 C
421
+ ATOM 420 N GLN A 55 21.558 -4.243 20.569 1.00 0.00 N
422
+ ATOM 421 CA GLN A 55 21.677 -5.130 19.416 1.00 0.00 C
423
+ ATOM 422 C GLN A 55 20.959 -4.551 18.200 1.00 0.00 C
424
+ ATOM 423 CB GLN A 55 21.119 -6.516 19.745 1.00 0.00 C
425
+ ATOM 424 O GLN A 55 21.398 -4.742 17.065 1.00 0.00 O
426
+ ATOM 425 CG GLN A 55 22.020 -7.342 20.654 1.00 0.00 C
427
+ ATOM 426 CD GLN A 55 21.393 -8.664 21.056 1.00 0.00 C
428
+ ATOM 427 NE2 GLN A 55 22.231 -9.635 21.406 1.00 0.00 N
429
+ ATOM 428 OE1 GLN A 55 20.167 -8.811 21.054 1.00 0.00 O
430
+ ATOM 429 N ALA A 56 19.887 -3.855 18.483 1.00 0.00 N
431
+ ATOM 430 CA ALA A 56 19.107 -3.262 17.400 1.00 0.00 C
432
+ ATOM 431 C ALA A 56 19.912 -2.195 16.665 1.00 0.00 C
433
+ ATOM 432 CB ALA A 56 17.810 -2.667 17.942 1.00 0.00 C
434
+ ATOM 433 O ALA A 56 19.576 -1.820 15.539 1.00 0.00 O
435
+ ATOM 434 N VAL A 57 20.993 -1.648 17.275 1.00 0.00 N
436
+ ATOM 435 CA VAL A 57 21.826 -0.621 16.658 1.00 0.00 C
437
+ ATOM 436 C VAL A 57 22.467 -1.170 15.386 1.00 0.00 C
438
+ ATOM 437 CB VAL A 57 22.917 -0.117 17.629 1.00 0.00 C
439
+ ATOM 438 O VAL A 57 22.724 -0.422 14.439 1.00 0.00 O
440
+ ATOM 439 CG1 VAL A 57 23.872 0.842 16.918 1.00 0.00 C
441
+ ATOM 440 CG2 VAL A 57 22.279 0.561 18.841 1.00 0.00 C
442
+ ATOM 441 N CYS A 58 22.677 -2.477 15.300 1.00 0.00 N
443
+ ATOM 442 CA CYS A 58 23.364 -3.129 14.190 1.00 0.00 C
444
+ ATOM 443 C CYS A 58 22.543 -3.030 12.909 1.00 0.00 C
445
+ ATOM 444 CB CYS A 58 23.640 -4.596 14.518 1.00 0.00 C
446
+ ATOM 445 O CYS A 58 23.038 -3.345 11.825 1.00 0.00 O
447
+ ATOM 446 SG CYS A 58 24.968 -4.836 15.718 1.00 0.00 S
448
+ ATOM 447 N SER A 59 21.351 -2.593 12.936 1.00 0.00 N
449
+ ATOM 448 CA SER A 59 20.518 -2.415 11.751 1.00 0.00 C
450
+ ATOM 449 C SER A 59 20.161 -0.947 11.542 1.00 0.00 C
451
+ ATOM 450 CB SER A 59 19.240 -3.247 11.864 1.00 0.00 C
452
+ ATOM 451 O SER A 59 19.192 -0.631 10.849 1.00 0.00 O
453
+ ATOM 452 OG SER A 59 19.548 -4.614 12.076 1.00 0.00 O
454
+ ATOM 453 N GLN A 60 20.897 -0.066 12.170 1.00 0.00 N
455
+ ATOM 454 CA GLN A 60 20.578 1.353 12.063 1.00 0.00 C
456
+ ATOM 455 C GLN A 60 21.521 2.057 11.090 1.00 0.00 C
457
+ ATOM 456 CB GLN A 60 20.644 2.024 13.436 1.00 0.00 C
458
+ ATOM 457 O GLN A 60 21.698 1.609 9.957 1.00 0.00 O
459
+ ATOM 458 CG GLN A 60 19.608 1.505 14.424 1.00 0.00 C
460
+ ATOM 459 CD GLN A 60 19.629 2.254 15.744 1.00 0.00 C
461
+ ATOM 460 NE2 GLN A 60 19.025 1.663 16.769 1.00 0.00 N
462
+ ATOM 461 OE1 GLN A 60 20.184 3.353 15.841 1.00 0.00 O
463
+ ATOM 462 N LYS A 61 22.104 3.243 11.508 1.00 0.00 N
464
+ ATOM 463 CA LYS A 61 22.913 4.037 10.588 1.00 0.00 C
465
+ ATOM 464 C LYS A 61 24.316 3.454 10.447 1.00 0.00 C
466
+ ATOM 465 CB LYS A 61 22.994 5.490 11.061 1.00 0.00 C
467
+ ATOM 466 O LYS A 61 25.099 3.470 11.399 1.00 0.00 O
468
+ ATOM 467 CG LYS A 61 23.753 6.407 10.114 1.00 0.00 C
469
+ ATOM 468 CD LYS A 61 23.851 7.823 10.667 1.00 0.00 C
470
+ ATOM 469 CE LYS A 61 24.702 8.715 9.774 1.00 0.00 C
471
+ ATOM 470 NZ LYS A 61 24.858 10.086 10.346 1.00 0.00 N
472
+ ATOM 471 N ASN A 62 24.606 2.970 9.244 1.00 0.00 N
473
+ ATOM 472 CA ASN A 62 25.947 2.472 8.957 1.00 0.00 C
474
+ ATOM 473 C ASN A 62 26.958 3.611 8.855 1.00 0.00 C
475
+ ATOM 474 CB ASN A 62 25.948 1.645 7.670 1.00 0.00 C
476
+ ATOM 475 O ASN A 62 26.730 4.585 8.136 1.00 0.00 O
477
+ ATOM 476 CG ASN A 62 27.286 0.988 7.400 1.00 0.00 C
478
+ ATOM 477 ND2 ASN A 62 27.683 0.068 8.272 1.00 0.00 N
479
+ ATOM 478 OD1 ASN A 62 27.959 1.303 6.414 1.00 0.00 O
480
+ ATOM 479 N VAL A 63 28.131 3.514 9.584 1.00 0.00 N
481
+ ATOM 480 CA VAL A 63 29.185 4.523 9.607 1.00 0.00 C
482
+ ATOM 481 C VAL A 63 30.550 3.843 9.549 1.00 0.00 C
483
+ ATOM 482 CB VAL A 63 29.088 5.417 10.863 1.00 0.00 C
484
+ ATOM 483 O VAL A 63 30.667 2.643 9.811 1.00 0.00 O
485
+ ATOM 484 CG1 VAL A 63 27.759 6.170 10.888 1.00 0.00 C
486
+ ATOM 485 CG2 VAL A 63 29.256 4.579 12.129 1.00 0.00 C
487
+ ATOM 486 N ALA A 64 31.572 4.611 9.183 1.00 0.00 N
488
+ ATOM 487 CA ALA A 64 32.935 4.087 9.195 1.00 0.00 C
489
+ ATOM 488 C ALA A 64 33.463 3.962 10.621 1.00 0.00 C
490
+ ATOM 489 CB ALA A 64 33.856 4.981 8.367 1.00 0.00 C
491
+ ATOM 490 O ALA A 64 33.295 4.873 11.434 1.00 0.00 O
492
+ ATOM 491 N CYS A 65 34.042 2.765 10.897 1.00 0.00 N
493
+ ATOM 492 CA CYS A 65 34.687 2.582 12.192 1.00 0.00 C
494
+ ATOM 493 C CYS A 65 35.923 3.465 12.316 1.00 0.00 C
495
+ ATOM 494 CB CYS A 65 35.073 1.117 12.398 1.00 0.00 C
496
+ ATOM 495 O CYS A 65 36.464 3.927 11.311 1.00 0.00 O
497
+ ATOM 496 SG CYS A 65 33.720 -0.041 12.098 1.00 0.00 S
498
+ ATOM 497 N LYS A 66 36.425 3.736 13.594 1.00 0.00 N
499
+ ATOM 498 CA LYS A 66 37.630 4.524 13.832 1.00 0.00 C
500
+ ATOM 499 C LYS A 66 38.829 3.930 13.097 1.00 0.00 C
501
+ ATOM 500 CB LYS A 66 37.927 4.613 15.330 1.00 0.00 C
502
+ ATOM 501 O LYS A 66 39.718 4.663 12.656 1.00 0.00 O
503
+ ATOM 502 CG LYS A 66 37.028 5.585 16.082 1.00 0.00 C
504
+ ATOM 503 CD LYS A 66 37.429 5.697 17.546 1.00 0.00 C
505
+ ATOM 504 CE LYS A 66 36.542 6.681 18.296 1.00 0.00 C
506
+ ATOM 505 NZ LYS A 66 36.834 6.687 19.761 1.00 0.00 N
507
+ ATOM 506 N ASN A 67 38.842 2.557 12.919 1.00 0.00 N
508
+ ATOM 507 CA ASN A 67 39.965 1.894 12.266 1.00 0.00 C
509
+ ATOM 508 C ASN A 67 39.752 1.781 10.759 1.00 0.00 C
510
+ ATOM 509 CB ASN A 67 40.198 0.508 12.874 1.00 0.00 C
511
+ ATOM 510 O ASN A 67 40.546 1.148 10.061 1.00 0.00 O
512
+ ATOM 511 CG ASN A 67 39.018 -0.422 12.673 1.00 0.00 C
513
+ ATOM 512 ND2 ASN A 67 39.082 -1.600 13.284 1.00 0.00 N
514
+ ATOM 513 OD1 ASN A 67 38.058 -0.087 11.973 1.00 0.00 O
515
+ ATOM 514 N GLY A 68 38.577 2.291 10.281 1.00 0.00 N
516
+ ATOM 515 CA GLY A 68 38.333 2.323 8.847 1.00 0.00 C
517
+ ATOM 516 C GLY A 68 37.452 1.186 8.368 1.00 0.00 C
518
+ ATOM 517 O GLY A 68 37.028 1.169 7.210 1.00 0.00 O
519
+ ATOM 518 N GLN A 69 37.143 0.210 9.221 1.00 0.00 N
520
+ ATOM 519 CA GLN A 69 36.231 -0.867 8.855 1.00 0.00 C
521
+ ATOM 520 C GLN A 69 34.826 -0.334 8.590 1.00 0.00 C
522
+ ATOM 521 CB GLN A 69 36.189 -1.932 9.952 1.00 0.00 C
523
+ ATOM 522 O GLN A 69 34.477 0.760 9.040 1.00 0.00 O
524
+ ATOM 523 CG GLN A 69 37.517 -2.647 10.166 1.00 0.00 C
525
+ ATOM 524 CD GLN A 69 37.470 -3.640 11.312 1.00 0.00 C
526
+ ATOM 525 NE2 GLN A 69 37.950 -4.855 11.064 1.00 0.00 N
527
+ ATOM 526 OE1 GLN A 69 37.008 -3.319 12.411 1.00 0.00 O
528
+ ATOM 527 N THR A 70 34.039 -1.134 7.869 1.00 0.00 N
529
+ ATOM 528 CA THR A 70 32.749 -0.634 7.405 1.00 0.00 C
530
+ ATOM 529 C THR A 70 31.605 -1.334 8.131 1.00 0.00 C
531
+ ATOM 530 CB THR A 70 32.591 -0.828 5.885 1.00 0.00 C
532
+ ATOM 531 O THR A 70 30.453 -1.269 7.695 1.00 0.00 O
533
+ ATOM 532 CG2 THR A 70 33.643 -0.037 5.117 1.00 0.00 C
534
+ ATOM 533 OG1 THR A 70 32.729 -2.219 5.569 1.00 0.00 O
535
+ ATOM 534 N ASN A 71 31.888 -2.040 9.191 1.00 0.00 N
536
+ ATOM 535 CA ASN A 71 30.835 -2.777 9.883 1.00 0.00 C
537
+ ATOM 536 C ASN A 71 30.415 -2.078 11.172 1.00 0.00 C
538
+ ATOM 537 CB ASN A 71 31.288 -4.209 10.178 1.00 0.00 C
539
+ ATOM 538 O ASN A 71 30.014 -2.731 12.135 1.00 0.00 O
540
+ ATOM 539 CG ASN A 71 32.473 -4.263 11.121 1.00 0.00 C
541
+ ATOM 540 ND2 ASN A 71 32.546 -5.320 11.922 1.00 0.00 N
542
+ ATOM 541 OD1 ASN A 71 33.318 -3.363 11.130 1.00 0.00 O
543
+ ATOM 542 N CYS A 72 30.525 -0.738 11.184 1.00 0.00 N
544
+ ATOM 543 CA CYS A 72 30.103 0.012 12.363 1.00 0.00 C
545
+ ATOM 544 C CYS A 72 28.758 0.688 12.126 1.00 0.00 C
546
+ ATOM 545 CB CYS A 72 31.152 1.060 12.736 1.00 0.00 C
547
+ ATOM 546 O CYS A 72 28.452 1.096 11.005 1.00 0.00 O
548
+ ATOM 547 SG CYS A 72 32.576 0.381 13.617 1.00 0.00 S
549
+ ATOM 548 N TYR A 73 27.977 0.741 13.176 1.00 0.00 N
550
+ ATOM 549 CA TYR A 73 26.635 1.312 13.135 1.00 0.00 C
551
+ ATOM 550 C TYR A 73 26.416 2.273 14.297 1.00 0.00 C
552
+ ATOM 551 CB TYR A 73 25.578 0.202 13.169 1.00 0.00 C
553
+ ATOM 552 O TYR A 73 26.843 2.006 15.422 1.00 0.00 O
554
+ ATOM 553 CG TYR A 73 25.689 -0.775 12.024 1.00 0.00 C
555
+ ATOM 554 CD1 TYR A 73 24.881 -0.652 10.897 1.00 0.00 C
556
+ ATOM 555 CD2 TYR A 73 26.600 -1.825 12.069 1.00 0.00 C
557
+ ATOM 556 CE1 TYR A 73 24.977 -1.552 9.841 1.00 0.00 C
558
+ ATOM 557 CE2 TYR A 73 26.705 -2.731 11.019 1.00 0.00 C
559
+ ATOM 558 OH TYR A 73 25.991 -3.480 8.868 1.00 0.00 O
560
+ ATOM 559 CZ TYR A 73 25.891 -2.586 9.911 1.00 0.00 C
561
+ ATOM 560 N GLN A 74 25.773 3.358 14.009 1.00 0.00 N
562
+ ATOM 561 CA GLN A 74 25.444 4.391 14.986 1.00 0.00 C
563
+ ATOM 562 C GLN A 74 23.965 4.344 15.360 1.00 0.00 C
564
+ ATOM 563 CB GLN A 74 25.808 5.775 14.448 1.00 0.00 C
565
+ ATOM 564 O GLN A 74 23.103 4.228 14.486 1.00 0.00 O
566
+ ATOM 565 CG GLN A 74 25.447 6.915 15.390 1.00 0.00 C
567
+ ATOM 566 CD GLN A 74 25.807 8.278 14.829 1.00 0.00 C
568
+ ATOM 567 NE2 GLN A 74 25.152 9.319 15.330 1.00 0.00 N
569
+ ATOM 568 OE1 GLN A 74 26.669 8.394 13.951 1.00 0.00 O
570
+ ATOM 569 N SER A 75 23.686 4.439 16.625 1.00 0.00 N
571
+ ATOM 570 CA SER A 75 22.303 4.448 17.092 1.00 0.00 C
572
+ ATOM 571 C SER A 75 21.561 5.684 16.597 1.00 0.00 C
573
+ ATOM 572 CB SER A 75 22.252 4.389 18.618 1.00 0.00 C
574
+ ATOM 573 O SER A 75 22.151 6.760 16.469 1.00 0.00 O
575
+ ATOM 574 OG SER A 75 22.849 5.542 19.187 1.00 0.00 O
576
+ ATOM 575 N TYR A 76 20.271 5.515 16.283 1.00 0.00 N
577
+ ATOM 576 CA TYR A 76 19.427 6.626 15.860 1.00 0.00 C
578
+ ATOM 577 C TYR A 76 19.133 7.563 17.025 1.00 0.00 C
579
+ ATOM 578 CB TYR A 76 18.115 6.109 15.262 1.00 0.00 C
580
+ ATOM 579 O TYR A 76 19.066 8.782 16.848 1.00 0.00 O
581
+ ATOM 580 CG TYR A 76 18.261 5.558 13.864 1.00 0.00 C
582
+ ATOM 581 CD1 TYR A 76 19.167 6.117 12.965 1.00 0.00 C
583
+ ATOM 582 CD2 TYR A 76 17.492 4.481 13.438 1.00 0.00 C
584
+ ATOM 583 CE1 TYR A 76 19.302 5.615 11.675 1.00 0.00 C
585
+ ATOM 584 CE2 TYR A 76 17.619 3.970 12.150 1.00 0.00 C
586
+ ATOM 585 OH TYR A 76 18.656 4.042 10.001 1.00 0.00 O
587
+ ATOM 586 CZ TYR A 76 18.526 4.543 11.277 1.00 0.00 C
588
+ ATOM 587 N SER A 77 18.961 7.047 18.193 1.00 0.00 N
589
+ ATOM 588 CA SER A 77 18.668 7.822 19.394 1.00 0.00 C
590
+ ATOM 589 C SER A 77 19.816 7.745 20.395 1.00 0.00 C
591
+ ATOM 590 CB SER A 77 17.376 7.331 20.048 1.00 0.00 C
592
+ ATOM 591 O SER A 77 20.639 6.829 20.336 1.00 0.00 O
593
+ ATOM 592 OG SER A 77 17.491 5.972 20.432 1.00 0.00 O
594
+ ATOM 593 N THR A 78 19.867 8.760 21.232 1.00 0.00 N
595
+ ATOM 594 CA THR A 78 20.864 8.716 22.296 1.00 0.00 C
596
+ ATOM 595 C THR A 78 20.532 7.620 23.304 1.00 0.00 C
597
+ ATOM 596 CB THR A 78 20.966 10.071 23.021 1.00 0.00 C
598
+ ATOM 597 O THR A 78 19.367 7.248 23.464 1.00 0.00 O
599
+ ATOM 598 CG2 THR A 78 21.362 11.183 22.056 1.00 0.00 C
600
+ ATOM 599 OG1 THR A 78 19.698 10.390 23.606 1.00 0.00 O
601
+ ATOM 600 N MET A 79 21.537 7.114 23.801 1.00 0.00 N
602
+ ATOM 601 CA MET A 79 21.434 6.092 24.838 1.00 0.00 C
603
+ ATOM 602 C MET A 79 22.134 6.542 26.116 1.00 0.00 C
604
+ ATOM 603 CB MET A 79 22.029 4.770 24.353 1.00 0.00 C
605
+ ATOM 604 O MET A 79 23.098 7.308 26.065 1.00 0.00 O
606
+ ATOM 605 CG MET A 79 21.324 4.189 23.137 1.00 0.00 C
607
+ ATOM 606 SD MET A 79 21.977 2.541 22.667 1.00 0.00 S
608
+ ATOM 607 CE MET A 79 20.814 2.101 21.346 1.00 0.00 C
609
+ ATOM 608 N SER A 80 21.552 6.131 27.265 1.00 0.00 N
610
+ ATOM 609 CA SER A 80 22.173 6.427 28.552 1.00 0.00 C
611
+ ATOM 610 C SER A 80 23.456 5.625 28.745 1.00 0.00 C
612
+ ATOM 611 CB SER A 80 21.201 6.134 29.696 1.00 0.00 C
613
+ ATOM 612 O SER A 80 23.444 4.396 28.656 1.00 0.00 O
614
+ ATOM 613 OG SER A 80 21.770 6.494 30.943 1.00 0.00 O
615
+ ATOM 614 N ILE A 81 24.639 6.363 28.963 1.00 0.00 N
616
+ ATOM 615 CA ILE A 81 25.922 5.685 29.102 1.00 0.00 C
617
+ ATOM 616 C ILE A 81 26.697 6.282 30.274 1.00 0.00 C
618
+ ATOM 617 CB ILE A 81 26.756 5.780 27.804 1.00 0.00 C
619
+ ATOM 618 O ILE A 81 26.392 7.387 30.729 1.00 0.00 O
620
+ ATOM 619 CG1 ILE A 81 27.078 7.243 27.482 1.00 0.00 C
621
+ ATOM 620 CG2 ILE A 81 26.020 5.112 26.639 1.00 0.00 C
622
+ ATOM 621 CD1 ILE A 81 28.211 7.423 26.482 1.00 0.00 C
623
+ ATOM 622 N THR A 82 27.618 5.541 30.781 1.00 0.00 N
624
+ ATOM 623 CA THR A 82 28.639 6.023 31.704 1.00 0.00 C
625
+ ATOM 624 C THR A 82 30.035 5.801 31.129 1.00 0.00 C
626
+ ATOM 625 CB THR A 82 28.529 5.326 33.072 1.00 0.00 C
627
+ ATOM 626 O THR A 82 30.405 4.673 30.798 1.00 0.00 O
628
+ ATOM 627 CG2 THR A 82 29.618 5.808 34.025 1.00 0.00 C
629
+ ATOM 628 OG1 THR A 82 27.246 5.612 33.646 1.00 0.00 O
630
+ ATOM 629 N ASP A 83 30.787 6.866 30.941 1.00 0.00 N
631
+ ATOM 630 CA ASP A 83 32.190 6.808 30.542 1.00 0.00 C
632
+ ATOM 631 C ASP A 83 33.106 6.731 31.761 1.00 0.00 C
633
+ ATOM 632 CB ASP A 83 32.556 8.022 29.685 1.00 0.00 C
634
+ ATOM 633 O ASP A 83 32.991 7.544 32.682 1.00 0.00 O
635
+ ATOM 634 CG ASP A 83 31.975 7.956 28.284 1.00 0.00 C
636
+ ATOM 635 OD1 ASP A 83 31.983 6.867 27.671 1.00 0.00 O
637
+ ATOM 636 OD2 ASP A 83 31.509 9.004 27.786 1.00 0.00 O
638
+ ATOM 637 N CYS A 84 33.843 5.731 31.784 1.00 0.00 N
639
+ ATOM 638 CA CYS A 84 34.866 5.533 32.805 1.00 0.00 C
640
+ ATOM 639 C CYS A 84 36.253 5.843 32.254 1.00 0.00 C
641
+ ATOM 640 CB CYS A 84 34.825 4.099 33.332 1.00 0.00 C
642
+ ATOM 641 O CYS A 84 36.726 5.169 31.337 1.00 0.00 O
643
+ ATOM 642 SG CYS A 84 33.253 3.649 34.098 1.00 0.00 S
644
+ ATOM 643 N ARG A 85 36.895 6.820 32.803 1.00 0.00 N
645
+ ATOM 644 CA ARG A 85 38.231 7.208 32.364 1.00 0.00 C
646
+ ATOM 645 C ARG A 85 39.220 7.170 33.524 1.00 0.00 C
647
+ ATOM 646 CB ARG A 85 38.207 8.606 31.741 1.00 0.00 C
648
+ ATOM 647 O ARG A 85 38.967 7.748 34.583 1.00 0.00 O
649
+ ATOM 648 CG ARG A 85 39.548 9.051 31.179 1.00 0.00 C
650
+ ATOM 649 CD ARG A 85 39.442 10.393 30.467 1.00 0.00 C
651
+ ATOM 650 NE ARG A 85 38.667 10.290 29.233 1.00 0.00 N
652
+ ATOM 651 NH1 ARG A 85 40.503 9.992 27.862 1.00 0.00 N
653
+ ATOM 652 NH2 ARG A 85 38.392 10.022 26.970 1.00 0.00 N
654
+ ATOM 653 CZ ARG A 85 39.189 10.102 28.024 1.00 0.00 C
655
+ ATOM 654 N GLU A 86 40.284 6.510 33.269 1.00 0.00 N
656
+ ATOM 655 CA GLU A 86 41.342 6.420 34.273 1.00 0.00 C
657
+ ATOM 656 C GLU A 86 41.852 7.805 34.661 1.00 0.00 C
658
+ ATOM 657 CB GLU A 86 42.498 5.559 33.760 1.00 0.00 C
659
+ ATOM 658 O GLU A 86 42.069 8.657 33.797 1.00 0.00 O
660
+ ATOM 659 CG GLU A 86 43.554 5.256 34.813 1.00 0.00 C
661
+ ATOM 660 CD GLU A 86 44.718 4.437 34.279 1.00 0.00 C
662
+ ATOM 661 OE1 GLU A 86 44.881 4.350 33.040 1.00 0.00 O
663
+ ATOM 662 OE2 GLU A 86 45.472 3.875 35.105 1.00 0.00 O
664
+ ATOM 663 N THR A 87 41.985 8.023 35.987 1.00 0.00 N
665
+ ATOM 664 CA THR A 87 42.436 9.311 36.500 1.00 0.00 C
666
+ ATOM 665 C THR A 87 43.957 9.348 36.613 1.00 0.00 C
667
+ ATOM 666 CB THR A 87 41.809 9.615 37.874 1.00 0.00 C
668
+ ATOM 667 O THR A 87 44.615 8.307 36.545 1.00 0.00 O
669
+ ATOM 668 CG2 THR A 87 40.292 9.464 37.832 1.00 0.00 C
670
+ ATOM 669 OG1 THR A 87 42.341 8.708 38.847 1.00 0.00 O
671
+ ATOM 670 N GLY A 88 44.508 10.624 36.774 1.00 0.00 N
672
+ ATOM 671 CA GLY A 88 45.939 10.812 36.953 1.00 0.00 C
673
+ ATOM 672 C GLY A 88 46.475 10.147 38.206 1.00 0.00 C
674
+ ATOM 673 O GLY A 88 47.673 9.874 38.305 1.00 0.00 O
675
+ ATOM 674 N SER A 89 45.630 9.859 39.140 1.00 0.00 N
676
+ ATOM 675 CA SER A 89 46.045 9.268 40.408 1.00 0.00 C
677
+ ATOM 676 C SER A 89 45.999 7.744 40.350 1.00 0.00 C
678
+ ATOM 677 CB SER A 89 45.158 9.769 41.549 1.00 0.00 C
679
+ ATOM 678 O SER A 89 46.326 7.070 41.329 1.00 0.00 O
680
+ ATOM 679 OG SER A 89 43.809 9.387 41.343 1.00 0.00 O
681
+ ATOM 680 N SER A 90 45.694 7.177 39.281 1.00 0.00 N
682
+ ATOM 681 CA SER A 90 45.554 5.733 39.129 1.00 0.00 C
683
+ ATOM 682 C SER A 90 46.915 5.044 39.119 1.00 0.00 C
684
+ ATOM 683 CB SER A 90 44.795 5.400 37.844 1.00 0.00 C
685
+ ATOM 684 O SER A 90 47.828 5.473 38.412 1.00 0.00 O
686
+ ATOM 685 OG SER A 90 44.556 4.006 37.748 1.00 0.00 O
687
+ ATOM 686 N LYS A 91 47.016 3.972 39.866 1.00 0.00 N
688
+ ATOM 687 CA LYS A 91 48.170 3.079 39.924 1.00 0.00 C
689
+ ATOM 688 C LYS A 91 47.732 1.625 40.074 1.00 0.00 C
690
+ ATOM 689 CB LYS A 91 49.093 3.470 41.079 1.00 0.00 C
691
+ ATOM 690 O LYS A 91 47.052 1.272 41.039 1.00 0.00 O
692
+ ATOM 691 CG LYS A 91 50.453 2.790 41.042 1.00 0.00 C
693
+ ATOM 692 CD LYS A 91 51.373 3.319 42.135 1.00 0.00 C
694
+ ATOM 693 CE LYS A 91 52.728 2.626 42.111 1.00 0.00 C
695
+ ATOM 694 NZ LYS A 91 53.657 3.189 43.136 1.00 0.00 N
696
+ ATOM 695 N TYR A 92 48.227 0.809 39.163 1.00 0.00 N
697
+ ATOM 696 CA TYR A 92 47.891 -0.606 39.280 1.00 0.00 C
698
+ ATOM 697 C TYR A 92 48.498 -1.208 40.541 1.00 0.00 C
699
+ ATOM 698 CB TYR A 92 48.376 -1.376 38.048 1.00 0.00 C
700
+ ATOM 699 O TYR A 92 49.674 -0.982 40.841 1.00 0.00 O
701
+ ATOM 700 CG TYR A 92 48.056 -2.851 38.090 1.00 0.00 C
702
+ ATOM 701 CD1 TYR A 92 46.796 -3.320 37.725 1.00 0.00 C
703
+ ATOM 702 CD2 TYR A 92 49.011 -3.777 38.495 1.00 0.00 C
704
+ ATOM 703 CE1 TYR A 92 46.496 -4.678 37.765 1.00 0.00 C
705
+ ATOM 704 CE2 TYR A 92 48.722 -5.137 38.537 1.00 0.00 C
706
+ ATOM 705 OH TYR A 92 47.171 -6.922 38.211 1.00 0.00 O
707
+ ATOM 706 CZ TYR A 92 47.464 -5.578 38.171 1.00 0.00 C
708
+ ATOM 707 N PRO A 93 47.728 -1.963 41.227 1.00 0.00 N
709
+ ATOM 708 CA PRO A 93 46.402 -2.516 40.943 1.00 0.00 C
710
+ ATOM 709 C PRO A 93 45.272 -1.658 41.507 1.00 0.00 C
711
+ ATOM 710 CB PRO A 93 46.439 -3.888 41.622 1.00 0.00 C
712
+ ATOM 711 O PRO A 93 44.112 -2.079 41.504 1.00 0.00 O
713
+ ATOM 712 CG PRO A 93 47.312 -3.696 42.820 1.00 0.00 C
714
+ ATOM 713 CD PRO A 93 48.401 -2.725 42.467 1.00 0.00 C
715
+ ATOM 714 N ASN A 94 45.600 -0.474 42.084 1.00 0.00 N
716
+ ATOM 715 CA ASN A 94 44.588 0.449 42.588 1.00 0.00 C
717
+ ATOM 716 C ASN A 94 44.125 1.420 41.505 1.00 0.00 C
718
+ ATOM 717 CB ASN A 94 45.119 1.219 43.798 1.00 0.00 C
719
+ ATOM 718 O ASN A 94 44.503 2.592 41.514 1.00 0.00 O
720
+ ATOM 719 CG ASN A 94 45.521 0.306 44.940 1.00 0.00 C
721
+ ATOM 720 ND2 ASN A 94 46.649 0.609 45.573 1.00 0.00 N
722
+ ATOM 721 OD1 ASN A 94 44.825 -0.664 45.251 1.00 0.00 O
723
+ ATOM 722 N CYS A 95 43.339 0.931 40.629 1.00 0.00 N
724
+ ATOM 723 CA CYS A 95 42.859 1.717 39.499 1.00 0.00 C
725
+ ATOM 724 C CYS A 95 41.766 2.687 39.932 1.00 0.00 C
726
+ ATOM 725 CB CYS A 95 42.333 0.803 38.393 1.00 0.00 C
727
+ ATOM 726 O CYS A 95 40.865 2.315 40.687 1.00 0.00 O
728
+ ATOM 727 SG CYS A 95 43.529 -0.433 37.840 1.00 0.00 S
729
+ ATOM 728 N ALA A 96 41.863 3.945 39.596 1.00 0.00 N
730
+ ATOM 729 CA ALA A 96 40.903 5.001 39.908 1.00 0.00 C
731
+ ATOM 730 C ALA A 96 40.327 5.612 38.634 1.00 0.00 C
732
+ ATOM 731 CB ALA A 96 41.559 6.081 40.764 1.00 0.00 C
733
+ ATOM 732 O ALA A 96 41.068 5.932 37.702 1.00 0.00 O
734
+ ATOM 733 N TYR A 97 39.008 5.779 38.649 1.00 0.00 N
735
+ ATOM 734 CA TYR A 97 38.347 6.223 37.427 1.00 0.00 C
736
+ ATOM 735 C TYR A 97 37.392 7.376 37.711 1.00 0.00 C
737
+ ATOM 736 CB TYR A 97 37.586 5.065 36.775 1.00 0.00 C
738
+ ATOM 737 O TYR A 97 36.725 7.397 38.748 1.00 0.00 O
739
+ ATOM 738 CG TYR A 97 38.477 3.942 36.304 1.00 0.00 C
740
+ ATOM 739 CD1 TYR A 97 38.994 3.934 35.010 1.00 0.00 C
741
+ ATOM 740 CD2 TYR A 97 38.804 2.887 37.148 1.00 0.00 C
742
+ ATOM 741 CE1 TYR A 97 39.815 2.901 34.570 1.00 0.00 C
743
+ ATOM 742 CE2 TYR A 97 39.623 1.848 36.719 1.00 0.00 C
744
+ ATOM 743 OH TYR A 97 40.936 0.838 35.000 1.00 0.00 O
745
+ ATOM 744 CZ TYR A 97 40.124 1.865 35.431 1.00 0.00 C
746
+ ATOM 745 N LYS A 98 37.365 8.299 36.799 1.00 0.00 N
747
+ ATOM 746 CA LYS A 98 36.318 9.314 36.744 1.00 0.00 C
748
+ ATOM 747 C LYS A 98 35.047 8.758 36.109 1.00 0.00 C
749
+ ATOM 748 CB LYS A 98 36.799 10.540 35.965 1.00 0.00 C
750
+ ATOM 749 O LYS A 98 35.103 8.097 35.070 1.00 0.00 O
751
+ ATOM 750 CG LYS A 98 35.812 11.698 35.961 1.00 0.00 C
752
+ ATOM 751 CD LYS A 98 36.357 12.894 35.193 1.00 0.00 C
753
+ ATOM 752 CE LYS A 98 35.360 14.046 35.167 1.00 0.00 C
754
+ ATOM 753 NZ LYS A 98 35.872 15.204 34.376 1.00 0.00 N
755
+ ATOM 754 N THR A 99 33.932 9.020 36.747 1.00 0.00 N
756
+ ATOM 755 CA THR A 99 32.614 8.594 36.290 1.00 0.00 C
757
+ ATOM 756 C THR A 99 31.875 9.748 35.620 1.00 0.00 C
758
+ ATOM 757 CB THR A 99 31.768 8.049 37.457 1.00 0.00 C
759
+ ATOM 758 O THR A 99 31.653 10.793 36.237 1.00 0.00 O
760
+ ATOM 759 CG2 THR A 99 30.387 7.613 36.978 1.00 0.00 C
761
+ ATOM 760 OG1 THR A 99 32.437 6.923 38.038 1.00 0.00 O
762
+ ATOM 761 N THR A 100 31.594 9.574 34.359 1.00 0.00 N
763
+ ATOM 762 CA THR A 100 30.853 10.592 33.624 1.00 0.00 C
764
+ ATOM 763 C THR A 100 29.610 9.992 32.973 1.00 0.00 C
765
+ ATOM 764 CB THR A 100 31.732 11.254 32.545 1.00 0.00 C
766
+ ATOM 765 O THR A 100 29.717 9.142 32.086 1.00 0.00 O
767
+ ATOM 766 CG2 THR A 100 30.986 12.386 31.847 1.00 0.00 C
768
+ ATOM 767 OG1 THR A 100 32.914 11.782 33.159 1.00 0.00 O
769
+ ATOM 768 N GLN A 101 28.511 10.428 33.364 1.00 0.00 N
770
+ ATOM 769 CA GLN A 101 27.250 10.006 32.764 1.00 0.00 C
771
+ ATOM 770 C GLN A 101 26.830 10.952 31.643 1.00 0.00 C
772
+ ATOM 771 CB GLN A 101 26.150 9.927 33.824 1.00 0.00 C
773
+ ATOM 772 O GLN A 101 27.027 12.165 31.741 1.00 0.00 O
774
+ ATOM 773 CG GLN A 101 26.390 8.857 34.881 1.00 0.00 C
775
+ ATOM 774 CD GLN A 101 25.299 8.816 35.934 1.00 0.00 C
776
+ ATOM 775 NE2 GLN A 101 25.299 7.768 36.749 1.00 0.00 N
777
+ ATOM 776 OE1 GLN A 101 24.463 9.722 36.015 1.00 0.00 O
778
+ ATOM 777 N ALA A 102 26.231 10.327 30.644 1.00 0.00 N
779
+ ATOM 778 CA ALA A 102 25.772 11.140 29.520 1.00 0.00 C
780
+ ATOM 779 C ALA A 102 24.759 10.378 28.671 1.00 0.00 C
781
+ ATOM 780 CB ALA A 102 26.956 11.580 28.664 1.00 0.00 C
782
+ ATOM 781 O ALA A 102 24.644 9.155 28.778 1.00 0.00 O
783
+ ATOM 782 N ASN A 103 24.003 11.127 27.945 1.00 0.00 N
784
+ ATOM 783 CA ASN A 103 23.190 10.596 26.855 1.00 0.00 C
785
+ ATOM 784 C ASN A 103 23.816 10.890 25.495 1.00 0.00 C
786
+ ATOM 785 CB ASN A 103 21.770 11.162 26.919 1.00 0.00 C
787
+ ATOM 786 O ASN A 103 23.892 12.048 25.079 1.00 0.00 O
788
+ ATOM 787 CG ASN A 103 21.003 10.676 28.133 1.00 0.00 C
789
+ ATOM 788 ND2 ASN A 103 20.249 11.574 28.756 1.00 0.00 N
790
+ ATOM 789 OD1 ASN A 103 21.087 9.503 28.508 1.00 0.00 O
791
+ ATOM 790 N LYS A 104 24.300 9.903 24.880 1.00 0.00 N
792
+ ATOM 791 CA LYS A 104 25.004 10.058 23.610 1.00 0.00 C
793
+ ATOM 792 C LYS A 104 24.587 8.980 22.615 1.00 0.00 C
794
+ ATOM 793 CB LYS A 104 26.518 10.013 23.827 1.00 0.00 C
795
+ ATOM 794 O LYS A 104 24.087 7.924 23.009 1.00 0.00 O
796
+ ATOM 795 CG LYS A 104 27.063 11.182 24.635 1.00 0.00 C
797
+ ATOM 796 CD LYS A 104 28.585 11.175 24.670 1.00 0.00 C
798
+ ATOM 797 CE LYS A 104 29.135 12.409 25.374 1.00 0.00 C
799
+ ATOM 798 NZ LYS A 104 30.627 12.448 25.338 1.00 0.00 N
800
+ ATOM 799 N HIS A 105 24.787 9.226 21.355 1.00 0.00 N
801
+ ATOM 800 CA HIS A 105 24.737 8.151 20.371 1.00 0.00 C
802
+ ATOM 801 C HIS A 105 25.954 7.239 20.489 1.00 0.00 C
803
+ ATOM 802 CB HIS A 105 24.645 8.724 18.955 1.00 0.00 C
804
+ ATOM 803 O HIS A 105 27.059 7.706 20.778 1.00 0.00 O
805
+ ATOM 804 CG HIS A 105 23.436 9.574 18.729 1.00 0.00 C
806
+ ATOM 805 CD2 HIS A 105 23.268 10.916 18.793 1.00 0.00 C
807
+ ATOM 806 ND1 HIS A 105 22.207 9.047 18.394 1.00 0.00 N
808
+ ATOM 807 CE1 HIS A 105 21.335 10.031 18.261 1.00 0.00 C
809
+ ATOM 808 NE2 HIS A 105 21.952 11.175 18.498 1.00 0.00 N
810
+ ATOM 809 N ILE A 106 25.744 6.006 20.286 1.00 0.00 N
811
+ ATOM 810 CA ILE A 106 26.866 5.077 20.350 1.00 0.00 C
812
+ ATOM 811 C ILE A 106 27.133 4.494 18.963 1.00 0.00 C
813
+ ATOM 812 CB ILE A 106 26.606 3.944 21.367 1.00 0.00 C
814
+ ATOM 813 O ILE A 106 26.228 4.424 18.128 1.00 0.00 O
815
+ ATOM 814 CG1 ILE A 106 25.402 3.100 20.930 1.00 0.00 C
816
+ ATOM 815 CG2 ILE A 106 26.393 4.517 22.771 1.00 0.00 C
817
+ ATOM 816 CD1 ILE A 106 25.268 1.781 21.676 1.00 0.00 C
818
+ ATOM 817 N ILE A 107 28.336 4.199 18.740 1.00 0.00 N
819
+ ATOM 818 CA ILE A 107 28.788 3.483 17.552 1.00 0.00 C
820
+ ATOM 819 C ILE A 107 29.374 2.132 17.956 1.00 0.00 C
821
+ ATOM 820 CB ILE A 107 29.829 4.303 16.759 1.00 0.00 C
822
+ ATOM 821 O ILE A 107 30.284 2.066 18.786 1.00 0.00 O
823
+ ATOM 822 CG1 ILE A 107 29.218 5.628 16.287 1.00 0.00 C
824
+ ATOM 823 CG2 ILE A 107 30.364 3.494 15.573 1.00 0.00 C
825
+ ATOM 824 CD1 ILE A 107 30.216 6.568 15.623 1.00 0.00 C
826
+ ATOM 825 N VAL A 108 28.872 1.021 17.402 1.00 0.00 N
827
+ ATOM 826 CA VAL A 108 29.348 -0.327 17.696 1.00 0.00 C
828
+ ATOM 827 C VAL A 108 29.701 -1.045 16.396 1.00 0.00 C
829
+ ATOM 828 CB VAL A 108 28.299 -1.140 18.486 1.00 0.00 C
830
+ ATOM 829 O VAL A 108 29.121 -0.762 15.346 1.00 0.00 O
831
+ ATOM 830 CG1 VAL A 108 28.044 -0.509 19.854 1.00 0.00 C
832
+ ATOM 831 CG2 VAL A 108 26.997 -1.244 17.693 1.00 0.00 C
833
+ ATOM 832 N ALA A 109 30.663 -1.941 16.484 1.00 0.00 N
834
+ ATOM 833 CA ALA A 109 30.975 -2.858 15.390 1.00 0.00 C
835
+ ATOM 834 C ALA A 109 30.157 -4.141 15.500 1.00 0.00 C
836
+ ATOM 835 CB ALA A 109 32.467 -3.181 15.375 1.00 0.00 C
837
+ ATOM 836 O ALA A 109 30.043 -4.721 16.583 1.00 0.00 O
838
+ ATOM 837 N CYS A 110 29.547 -4.504 14.453 1.00 0.00 N
839
+ ATOM 838 CA CYS A 110 28.641 -5.647 14.470 1.00 0.00 C
840
+ ATOM 839 C CYS A 110 29.153 -6.762 13.565 1.00 0.00 C
841
+ ATOM 840 CB CYS A 110 27.239 -5.225 14.033 1.00 0.00 C
842
+ ATOM 841 O CYS A 110 29.719 -6.495 12.503 1.00 0.00 O
843
+ ATOM 842 SG CYS A 110 26.515 -3.927 15.059 1.00 0.00 S
844
+ ATOM 843 N GLU A 111 29.048 -7.940 14.040 1.00 0.00 N
845
+ ATOM 844 CA GLU A 111 29.511 -9.092 13.272 1.00 0.00 C
846
+ ATOM 845 C GLU A 111 28.694 -10.338 13.600 1.00 0.00 C
847
+ ATOM 846 CB GLU A 111 30.996 -9.351 13.533 1.00 0.00 C
848
+ ATOM 847 O GLU A 111 27.959 -10.363 14.588 1.00 0.00 O
849
+ ATOM 848 CG GLU A 111 31.905 -8.208 13.106 1.00 0.00 C
850
+ ATOM 849 CD GLU A 111 33.374 -8.466 13.402 1.00 0.00 C
851
+ ATOM 850 OE1 GLU A 111 33.728 -9.611 13.761 1.00 0.00 O
852
+ ATOM 851 OE2 GLU A 111 34.176 -7.514 13.274 1.00 0.00 O
853
+ ATOM 852 N GLY A 112 28.886 -11.360 12.788 1.00 0.00 N
854
+ ATOM 853 CA GLY A 112 28.368 -12.686 13.086 1.00 0.00 C
855
+ ATOM 854 C GLY A 112 26.938 -12.886 12.622 1.00 0.00 C
856
+ ATOM 855 O GLY A 112 26.332 -11.976 12.050 1.00 0.00 O
857
+ ATOM 856 N ASN A 113 26.445 -14.011 12.757 1.00 0.00 N
858
+ ATOM 857 CA ASN A 113 25.067 -14.468 12.615 1.00 0.00 C
859
+ ATOM 858 C ASN A 113 24.543 -15.081 13.911 1.00 0.00 C
860
+ ATOM 859 CB ASN A 113 24.950 -15.473 11.466 1.00 0.00 C
861
+ ATOM 860 O ASN A 113 24.885 -16.215 14.249 1.00 0.00 O
862
+ ATOM 861 CG ASN A 113 23.512 -15.788 11.111 1.00 0.00 C
863
+ ATOM 862 ND2 ASN A 113 23.321 -16.656 10.123 1.00 0.00 N
864
+ ATOM 863 OD1 ASN A 113 22.577 -15.257 11.718 1.00 0.00 O
865
+ ATOM 864 N PRO A 114 23.773 -14.427 14.599 1.00 0.00 N
866
+ ATOM 865 CA PRO A 114 23.094 -13.162 14.309 1.00 0.00 C
867
+ ATOM 866 C PRO A 114 24.047 -11.970 14.299 1.00 0.00 C
868
+ ATOM 867 CB PRO A 114 22.076 -13.039 15.445 1.00 0.00 C
869
+ ATOM 868 O PRO A 114 25.163 -12.061 14.820 1.00 0.00 O
870
+ ATOM 869 CG PRO A 114 22.701 -13.755 16.598 1.00 0.00 C
871
+ ATOM 870 CD PRO A 114 23.515 -14.900 16.064 1.00 0.00 C
872
+ ATOM 871 N TYR A 115 23.645 -10.997 13.626 1.00 0.00 N
873
+ ATOM 872 CA TYR A 115 24.382 -9.748 13.480 1.00 0.00 C
874
+ ATOM 873 C TYR A 115 24.269 -8.896 14.739 1.00 0.00 C
875
+ ATOM 874 CB TYR A 115 23.871 -8.960 12.270 1.00 0.00 C
876
+ ATOM 875 O TYR A 115 23.232 -8.276 14.985 1.00 0.00 O
877
+ ATOM 876 CG TYR A 115 24.828 -7.894 11.792 1.00 0.00 C
878
+ ATOM 877 CD1 TYR A 115 26.115 -8.222 11.374 1.00 0.00 C
879
+ ATOM 878 CD2 TYR A 115 24.446 -6.557 11.758 1.00 0.00 C
880
+ ATOM 879 CE1 TYR A 115 27.000 -7.243 10.934 1.00 0.00 C
881
+ ATOM 880 CE2 TYR A 115 25.322 -5.570 11.320 1.00 0.00 C
882
+ ATOM 881 OH TYR A 115 27.467 -4.949 10.476 1.00 0.00 O
883
+ ATOM 882 CZ TYR A 115 26.596 -5.922 10.910 1.00 0.00 C
884
+ ATOM 883 N VAL A 116 25.329 -8.975 15.689 1.00 0.00 N
885
+ ATOM 884 CA VAL A 116 25.268 -8.411 17.032 1.00 0.00 C
886
+ ATOM 885 C VAL A 116 26.536 -7.607 17.313 1.00 0.00 C
887
+ ATOM 886 CB VAL A 116 25.089 -9.511 18.103 1.00 0.00 C
888
+ ATOM 887 O VAL A 116 27.560 -7.801 16.655 1.00 0.00 O
889
+ ATOM 888 CG1 VAL A 116 23.709 -10.157 17.986 1.00 0.00 C
890
+ ATOM 889 CG2 VAL A 116 26.186 -10.565 17.974 1.00 0.00 C
891
+ ATOM 890 N PRO A 117 26.432 -6.671 18.301 1.00 0.00 N
892
+ ATOM 891 CA PRO A 117 27.607 -5.879 18.670 1.00 0.00 C
893
+ ATOM 892 C PRO A 117 28.742 -6.735 19.228 1.00 0.00 C
894
+ ATOM 893 CB PRO A 117 27.069 -4.923 19.737 1.00 0.00 C
895
+ ATOM 894 O PRO A 117 28.507 -7.614 20.061 1.00 0.00 O
896
+ ATOM 895 CG PRO A 117 25.590 -4.909 19.526 1.00 0.00 C
897
+ ATOM 896 CD PRO A 117 25.163 -6.268 19.053 1.00 0.00 C
898
+ ATOM 897 N VAL A 118 30.028 -6.476 18.745 1.00 0.00 N
899
+ ATOM 898 CA VAL A 118 31.190 -7.236 19.195 1.00 0.00 C
900
+ ATOM 899 C VAL A 118 32.283 -6.278 19.664 1.00 0.00 C
901
+ ATOM 900 CB VAL A 118 31.731 -8.158 18.079 1.00 0.00 C
902
+ ATOM 901 O VAL A 118 33.267 -6.701 20.275 1.00 0.00 O
903
+ ATOM 902 CG1 VAL A 118 30.709 -9.236 17.726 1.00 0.00 C
904
+ ATOM 903 CG2 VAL A 118 32.098 -7.339 16.843 1.00 0.00 C
905
+ ATOM 904 N HIS A 119 32.097 -4.985 19.415 1.00 0.00 N
906
+ ATOM 905 CA HIS A 119 33.068 -3.976 19.827 1.00 0.00 C
907
+ ATOM 906 C HIS A 119 32.409 -2.609 19.979 1.00 0.00 C
908
+ ATOM 907 CB HIS A 119 34.217 -3.896 18.821 1.00 0.00 C
909
+ ATOM 908 O HIS A 119 31.585 -2.216 19.150 1.00 0.00 O
910
+ ATOM 909 CG HIS A 119 35.219 -2.832 19.139 1.00 0.00 C
911
+ ATOM 910 CD2 HIS A 119 36.344 -2.866 19.891 1.00 0.00 C
912
+ ATOM 911 ND1 HIS A 119 35.114 -1.544 18.659 1.00 0.00 N
913
+ ATOM 912 CE1 HIS A 119 36.135 -0.830 19.103 1.00 0.00 C
914
+ ATOM 913 NE2 HIS A 119 36.896 -1.610 19.853 1.00 0.00 N
915
+ ATOM 914 N PHE A 120 32.738 -1.955 21.047 1.00 0.00 N
916
+ ATOM 915 CA PHE A 120 32.330 -0.571 21.252 1.00 0.00 C
917
+ ATOM 916 C PHE A 120 33.304 0.388 20.576 1.00 0.00 C
918
+ ATOM 917 CB PHE A 120 32.234 -0.253 22.748 1.00 0.00 C
919
+ ATOM 918 O PHE A 120 34.452 0.517 21.005 1.00 0.00 O
920
+ ATOM 919 CG PHE A 120 31.475 1.010 23.053 1.00 0.00 C
921
+ ATOM 920 CD1 PHE A 120 32.074 2.254 22.893 1.00 0.00 C
922
+ ATOM 921 CD2 PHE A 120 30.162 0.953 23.500 1.00 0.00 C
923
+ ATOM 922 CE1 PHE A 120 31.373 3.424 23.175 1.00 0.00 C
924
+ ATOM 923 CE2 PHE A 120 29.455 2.118 23.784 1.00 0.00 C
925
+ ATOM 924 CZ PHE A 120 30.064 3.353 23.621 1.00 0.00 C
926
+ ATOM 925 N ASP A 121 32.826 1.143 19.580 1.00 0.00 N
927
+ ATOM 926 CA ASP A 121 33.749 1.938 18.774 1.00 0.00 C
928
+ ATOM 927 C ASP A 121 33.856 3.364 19.309 1.00 0.00 C
929
+ ATOM 928 CB ASP A 121 33.304 1.957 17.310 1.00 0.00 C
930
+ ATOM 929 O ASP A 121 34.954 3.914 19.409 1.00 0.00 O
931
+ ATOM 930 CG ASP A 121 34.381 2.468 16.371 1.00 0.00 C
932
+ ATOM 931 OD1 ASP A 121 35.451 1.831 16.264 1.00 0.00 O
933
+ ATOM 932 OD2 ASP A 121 34.159 3.520 15.732 1.00 0.00 O
934
+ ATOM 933 N ALA A 122 32.691 3.918 19.627 1.00 0.00 N
935
+ ATOM 934 CA ALA A 122 32.722 5.289 20.127 1.00 0.00 C
936
+ ATOM 935 C ALA A 122 31.363 5.700 20.687 1.00 0.00 C
937
+ ATOM 936 CB ALA A 122 33.150 6.250 19.020 1.00 0.00 C
938
+ ATOM 937 O ALA A 122 30.367 5.000 20.492 1.00 0.00 O
939
+ ATOM 938 N SER A 123 31.358 6.721 21.451 1.00 0.00 N
940
+ ATOM 939 CA SER A 123 30.158 7.478 21.794 1.00 0.00 C
941
+ ATOM 940 C SER A 123 30.240 8.909 21.271 1.00 0.00 C
942
+ ATOM 941 CB SER A 123 29.947 7.492 23.309 1.00 0.00 C
943
+ ATOM 942 O SER A 123 31.303 9.531 21.313 1.00 0.00 O
944
+ ATOM 943 OG SER A 123 31.015 8.160 23.959 1.00 0.00 O
945
+ ATOM 944 N VAL A 124 29.099 9.369 20.676 1.00 0.00 N
946
+ ATOM 945 CA VAL A 124 29.115 10.687 20.052 1.00 0.00 C
947
+ ATOM 946 C VAL A 124 27.864 11.465 20.456 1.00 0.00 C
948
+ ATOM 947 CB VAL A 124 29.205 10.586 18.513 1.00 0.00 C
949
+ ATOM 948 O VAL A 124 26.831 10.871 20.773 1.00 0.00 O
950
+ ATOM 949 CG1 VAL A 124 30.531 9.956 18.089 1.00 0.00 C
951
+ ATOM 950 CG2 VAL A 124 28.028 9.782 17.962 1.00 0.00 C
952
+ ATOM 951 OXT VAL A 124 28.515 12.471 20.271 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
1o0m/1o0m_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o3h/1o3h_ligand.mol2 ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1o3h_ligand
7
+ 36 38 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 43.9920 -3.0850 26.0230 C.ar 1 907 0.0082
14
+ 2 C2 44.3040 -1.7060 26.1130 C.ar 1 907 -0.0715
15
+ 3 C3 44.1810 -1.0010 27.3120 C.ar 1 907 -0.0436
16
+ 4 C4 43.7530 -1.6780 28.4200 C.ar 1 907 0.0625
17
+ 5 C5 43.4410 -2.9980 28.3750 C.ar 1 907 -0.0268
18
+ 6 C6 43.5400 -3.7500 27.1920 C.ar 1 907 -0.0699
19
+ 7 C7 44.1550 -3.7530 24.7840 C.cat 1 907 0.2284
20
+ 8 N1 43.8530 -5.0280 24.6700 N.pl3 1 907 -0.2733
21
+ 9 N2 44.6180 -3.0670 23.7560 N.pl3 1 907 -0.2733
22
+ 10 N3 43.5800 -1.2370 29.6300 N.pl3 1 907 -0.2763
23
+ 11 CN4 43.0550 -3.3590 29.6590 C.2 1 907 -0.0577
24
+ 12 C8 43.1700 -2.1950 30.4230 C.2 1 907 0.0595
25
+ 13 C1' 42.9440 -2.0180 31.8010 C.ar 1 907 0.0324
26
+ 14 C2' 42.5940 -3.1000 32.6100 C.ar 1 907 -0.0557
27
+ 15 C3' 42.3750 -2.9290 33.9790 C.ar 1 907 -0.0536
28
+ 16 C31' 41.9910 -4.1270 34.8490 C.3 1 907 -0.0356
29
+ 17 C4' 42.5070 -1.6770 34.5530 C.ar 1 907 -0.0591
30
+ 18 C5' 42.8540 -0.6020 33.7630 C.ar 1 907 0.0363
31
+ 19 C6' 43.0760 -0.7450 32.3950 C.ar 1 907 0.1046
32
+ 20 O6' 43.3980 0.3720 31.6390 O.3 1 907 -0.3316
33
+ 21 BR5' 43.0890 1.1080 34.6370 Br 1 907 -0.0597
34
+ 22 H1 44.6475 -1.1841 25.2272 H 1 907 0.0528
35
+ 23 H2 44.4186 0.0554 27.3630 H 1 907 0.0539
36
+ 24 H3 43.2799 -4.8022 27.1732 H 1 907 0.0531
37
+ 25 H4 43.9740 -5.5071 23.7663 H 1 907 0.3180
38
+ 26 H5 43.4955 -5.5474 25.4844 H 1 907 0.3180
39
+ 27 H6 44.8490 -2.0691 23.8648 H 1 907 0.3180
40
+ 28 H7 44.7484 -3.5295 22.8449 H 1 907 0.3180
41
+ 29 H8 43.7435 -0.2640 29.9258 H 1 907 0.2230
42
+ 30 H9 42.7311 -4.3417 29.9987 H 1 907 0.0296
43
+ 31 H10 42.4908 -4.0855 32.1705 H 1 907 0.0550
44
+ 32 H11 41.8618 -3.7974 35.8905 H 1 907 0.0370
45
+ 33 H12 42.7863 -4.8854 34.8005 H 1 907 0.0370
46
+ 34 H13 41.0487 -4.5598 34.4818 H 1 907 0.0370
47
+ 35 H14 42.3389 -1.5426 35.6154 H 1 907 0.0558
48
+ 36 H15 44.2015 0.7560 31.9697 H 1 907 0.2496
49
+ @<TRIPOS>BOND
50
+ 1 1 2 ar
51
+ 2 1 6 ar
52
+ 3 1 7 1
53
+ 4 2 3 ar
54
+ 5 3 4 ar
55
+ 6 4 5 ar
56
+ 7 4 10 1
57
+ 8 5 6 ar
58
+ 9 5 11 1
59
+ 10 7 8 ar
60
+ 11 7 9 ar
61
+ 12 10 12 1
62
+ 13 11 12 2
63
+ 14 12 13 1
64
+ 15 13 14 ar
65
+ 16 13 19 ar
66
+ 17 14 15 ar
67
+ 18 15 16 1
68
+ 19 15 17 ar
69
+ 20 17 18 ar
70
+ 21 18 19 ar
71
+ 22 18 21 1
72
+ 23 19 20 1
73
+ 24 2 22 1
74
+ 25 3 23 1
75
+ 26 6 24 1
76
+ 27 8 25 1
77
+ 28 8 26 1
78
+ 29 9 27 1
79
+ 30 9 28 1
80
+ 31 10 29 1
81
+ 32 11 30 1
82
+ 33 14 31 1
83
+ 34 16 32 1
84
+ 35 16 33 1
85
+ 36 16 34 1
86
+ 37 17 35 1
87
+ 38 20 36 1
88
+ @<TRIPOS>SUBSTRUCTURE
89
+ 1 907 1
90
+
1o3h/1o3h_ligand.sdf ADDED
@@ -0,0 +1,76 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1o3h_ligand
2
+ -I-interpret-
3
+
4
+ 34 36 0 0 0 0 0 0 0 0999 V2000
5
+ 43.9920 -3.0850 26.0230 C 0 0 0 0 0
6
+ 44.3040 -1.7060 26.1130 C 0 0 0 0 0
7
+ 44.1810 -1.0010 27.3120 C 0 0 0 0 0
8
+ 43.7530 -1.6780 28.4200 C 0 0 0 0 0
9
+ 43.4410 -2.9980 28.3750 C 0 0 0 0 0
10
+ 43.5400 -3.7500 27.1920 C 0 0 0 0 0
11
+ 44.1550 -3.7530 24.7840 C 0 0 0 0 0
12
+ 43.8530 -5.0280 24.6700 N 0 0 0 0 0
13
+ 44.6180 -3.0670 23.7560 N 0 0 0 0 0
14
+ 43.5800 -1.2370 29.6300 N 0 0 0 0 0
15
+ 43.0550 -3.3590 29.6590 C 0 0 0 0 0
16
+ 43.1700 -2.1950 30.4230 C 0 0 0 0 0
17
+ 42.9440 -2.0180 31.8010 C 0 0 0 0 0
18
+ 42.5940 -3.1000 32.6100 C 0 0 0 0 0
19
+ 42.3750 -2.9290 33.9790 C 0 0 0 0 0
20
+ 41.9910 -4.1270 34.8490 C 0 0 0 0 0
21
+ 42.5070 -1.6770 34.5530 C 0 0 0 0 0
22
+ 42.8540 -0.6020 33.7630 C 0 0 0 0 0
23
+ 43.0760 -0.7450 32.3950 C 0 0 0 0 0
24
+ 43.3980 0.3720 31.6390 O 0 0 0 0 0
25
+ 43.0890 1.1080 34.6370 Br 0 0 0 0 0
26
+ 44.6494 -1.1812 25.2223 H 0 0 0 0 0
27
+ 44.4200 0.0613 27.3632 H 0 0 0 0 0
28
+ 43.2785 -4.8080 27.1731 H 0 0 0 0 0
29
+ 43.9754 -5.5031 23.7758 H 0 0 0 0 0
30
+ 44.7471 -3.5250 22.8538 H 0 0 0 0 0
31
+ 44.8467 -2.0788 23.8637 H 0 0 0 0 0
32
+ 42.7308 -4.3426 29.9990 H 0 0 0 0 0
33
+ 42.4902 -4.0910 32.1681 H 0 0 0 0 0
34
+ 41.0573 -4.5549 34.4841 H 0 0 0 0 0
35
+ 42.7798 -4.8777 34.8000 H 0 0 0 0 0
36
+ 41.8633 -3.7991 35.8806 H 0 0 0 0 0
37
+ 42.3380 -1.5418 35.6213 H 0 0 0 0 0
38
+ 43.4435 1.1418 32.2108 H 0 0 0 0 0
39
+ 1 2 4 0 0 0
40
+ 1 6 4 0 0 0
41
+ 1 7 1 0 0 0
42
+ 2 3 4 0 0 0
43
+ 3 4 4 0 0 0
44
+ 4 5 4 0 0 0
45
+ 4 10 4 0 0 0
46
+ 5 6 4 0 0 0
47
+ 5 11 4 0 0 0
48
+ 7 8 2 0 0 0
49
+ 7 9 1 0 0 0
50
+ 10 12 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 19 4 0 0 0
55
+ 14 15 4 0 0 0
56
+ 15 16 1 0 0 0
57
+ 15 17 4 0 0 0
58
+ 17 18 4 0 0 0
59
+ 18 19 4 0 0 0
60
+ 18 21 1 0 0 0
61
+ 19 20 1 0 0 0
62
+ 2 22 1 0 0 0
63
+ 3 23 1 0 0 0
64
+ 6 24 1 0 0 0
65
+ 8 25 1 0 0 0
66
+ 9 26 1 0 0 0
67
+ 9 27 1 0 0 0
68
+ 11 28 1 0 0 0
69
+ 14 29 1 0 0 0
70
+ 16 30 1 0 0 0
71
+ 16 31 1 0 0 0
72
+ 16 32 1 0 0 0
73
+ 17 33 1 0 0 0
74
+ 20 34 1 0 0 0
75
+ M END
76
+ $$$$
1o3h/1o3h_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o3h/1o3h_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1v0l/1v0l_ligand.mol2 ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1v0l_ligand
7
+ 37 38 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 10.7080 17.4190 14.5750 N.4 1 XIF 0.2289
14
+ 2 C2 10.4450 17.2940 16.0170 C.3 1 XIF -0.0046
15
+ 3 C3 9.9420 15.8970 16.3650 C.3 1 XIF 0.1210
16
+ 4 O3 9.6280 15.8440 17.7490 O.3 1 XIF -0.3839
17
+ 5 C4 8.7160 15.5760 15.5600 C.3 1 XIF 0.0974
18
+ 6 O4 8.2270 14.2770 15.9650 O.3 1 XIF -0.3425
19
+ 7 C5 9.1070 15.6140 14.0800 C.3 1 XIF 0.0164
20
+ 8 C6 9.5470 17.0150 13.7380 C.3 1 XIF -0.0311
21
+ 9 C1B 6.8640 14.0980 15.6960 C.3 1 XYP 0.1879
22
+ 10 C2B 6.5170 12.6600 15.9770 C.3 1 XYP 0.1341
23
+ 11 C3B 5.0140 12.4380 15.8900 C.3 1 XYP 0.1137
24
+ 12 C4B 4.2410 13.5020 16.6610 C.3 1 XYP 0.1069
25
+ 13 C5B 4.7600 14.8800 16.3140 C.3 1 XYP 0.0792
26
+ 14 O2B 7.2040 11.8450 15.0400 O.3 1 XYP -0.3841
27
+ 15 O3B 4.7110 11.1420 16.3810 O.3 1 XYP -0.3864
28
+ 16 O4B 2.8570 13.3930 16.3600 O.3 1 XYP -0.3869
29
+ 17 O5B 6.1400 14.9380 16.5670 O.3 1 XYP -0.3461
30
+ 18 H1 11.4937 16.8332 14.3393 H 1 XIF 0.2014
31
+ 19 H2 10.9325 18.3803 14.3711 H 1 XIF 0.2014
32
+ 20 H3 9.6839 18.0327 16.3086 H 1 XIF 0.0840
33
+ 21 H4 11.3757 17.4886 16.5700 H 1 XIF 0.0840
34
+ 22 H5 10.7274 15.1606 16.1395 H 1 XIF 0.0673
35
+ 23 H6 10.4069 16.0384 18.2570 H 1 XIF 0.2101
36
+ 24 H7 7.9356 16.3281 15.7477 H 1 XIF 0.0627
37
+ 25 H8 8.2421 15.3349 13.4603 H 1 XIF 0.0343
38
+ 26 H9 9.9323 14.9105 13.8959 H 1 XIF 0.0343
39
+ 27 H10 9.8352 17.0543 12.6772 H 1 XIF 0.0815
40
+ 28 H11 8.7131 17.7095 13.9174 H 1 XIF 0.0815
41
+ 29 H12 6.6388 14.3473 14.6486 H 1 XIF 0.0937
42
+ 30 H13 6.8514 12.4009 16.9924 H 1 XIF 0.0671
43
+ 31 H14 4.7133 12.4941 14.8334 H 1 XIF 0.0647
44
+ 32 H15 4.3830 13.3344 17.7388 H 1 XIF 0.0643
45
+ 33 H16 4.2428 15.6319 16.9281 H 1 XIF 0.0587
46
+ 34 H17 4.5736 15.0847 15.2494 H 1 XIF 0.0587
47
+ 35 H18 7.0186 10.9310 15.2211 H 1 XIF 0.2101
48
+ 36 H19 3.7806 10.9771 16.2832 H 1 XIF 0.2100
49
+ 37 H20 2.3731 14.0382 16.8620 H 1 XIF 0.2100
50
+ @<TRIPOS>BOND
51
+ 1 1 2 1
52
+ 2 1 8 1
53
+ 3 2 3 1
54
+ 4 3 4 1
55
+ 5 3 5 1
56
+ 6 5 6 1
57
+ 7 5 7 1
58
+ 8 6 9 1
59
+ 9 7 8 1
60
+ 10 9 10 1
61
+ 11 9 17 1
62
+ 12 10 11 1
63
+ 13 10 14 1
64
+ 14 11 12 1
65
+ 15 11 15 1
66
+ 16 12 13 1
67
+ 17 12 16 1
68
+ 18 13 17 1
69
+ 19 1 18 1
70
+ 20 1 19 1
71
+ 21 2 20 1
72
+ 22 2 21 1
73
+ 23 3 22 1
74
+ 24 4 23 1
75
+ 25 5 24 1
76
+ 26 7 25 1
77
+ 27 7 26 1
78
+ 28 8 27 1
79
+ 29 8 28 1
80
+ 30 9 29 1
81
+ 31 10 30 1
82
+ 32 11 31 1
83
+ 33 12 32 1
84
+ 34 13 33 1
85
+ 35 13 34 1
86
+ 36 14 35 1
87
+ 37 15 36 1
88
+ 38 16 37 1
89
+ @<TRIPOS>SUBSTRUCTURE
90
+ 1 XIF 1
91
+
1v0l/1v0l_ligand.sdf ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1v0l_ligand
2
+ -I-interpret-
3
+
4
+ 37 38 0 0 0 0 0 0 0 0999 V2000
5
+ 10.7080 17.4190 14.5750 N 0 3 0 0 0
6
+ 10.4450 17.2940 16.0170 C 0 0 0 0 0
7
+ 9.9420 15.8970 16.3650 C 0 0 0 0 0
8
+ 9.6280 15.8440 17.7490 O 0 0 0 0 0
9
+ 8.7160 15.5760 15.5600 C 0 0 0 0 0
10
+ 8.2270 14.2770 15.9650 O 0 0 0 0 0
11
+ 9.1070 15.6140 14.0800 C 0 0 0 0 0
12
+ 9.5470 17.0150 13.7380 C 0 0 0 0 0
13
+ 6.8640 14.0980 15.6960 C 0 0 0 0 0
14
+ 6.5170 12.6600 15.9770 C 0 0 0 0 0
15
+ 5.0140 12.4380 15.8900 C 0 0 0 0 0
16
+ 4.2410 13.5020 16.6610 C 0 0 0 0 0
17
+ 4.7600 14.8800 16.3140 C 0 0 0 0 0
18
+ 7.2040 11.8450 15.0400 O 0 0 0 0 0
19
+ 4.7110 11.1420 16.3810 O 0 0 0 0 0
20
+ 2.8570 13.3930 16.3600 O 0 0 0 0 0
21
+ 6.1400 14.9380 16.5670 O 0 0 0 0 0
22
+ 11.4871 16.8019 14.3457 H 0 0 0 0 0
23
+ 10.9075 18.3998 14.3785 H 0 0 0 0 0
24
+ 9.6806 18.0192 16.2960 H 0 0 0 0 0
25
+ 11.3740 17.4747 16.5577 H 0 0 0 0 0
26
+ 10.7185 15.1676 16.1345 H 0 0 0 0 0
27
+ 10.4129 16.0495 18.2622 H 0 0 0 0 0
28
+ 7.9147 16.2965 15.7241 H 0 0 0 0 0
29
+ 8.2549 15.3301 13.4624 H 0 0 0 0 0
30
+ 9.9193 14.9121 13.8914 H 0 0 0 0 0
31
+ 9.8405 17.0464 12.6887 H 0 0 0 0 0
32
+ 8.7206 17.7003 13.9266 H 0 0 0 0 0
33
+ 6.6257 14.3388 14.6600 H 0 0 0 0 0
34
+ 6.8229 12.3969 16.9896 H 0 0 0 0 0
35
+ 4.7076 12.5180 14.8470 H 0 0 0 0 0
36
+ 4.3813 13.3481 17.7309 H 0 0 0 0 0
37
+ 4.2475 15.6251 16.9225 H 0 0 0 0 0
38
+ 4.5752 15.0828 15.2591 H 0 0 0 0 0
39
+ 6.9938 10.9229 15.2049 H 0 0 0 0 0
40
+ 3.7638 10.9948 16.3291 H 0 0 0 0 0
41
+ 2.3712 14.0634 16.8460 H 0 0 0 0 0
42
+ 1 2 1 0 0 0
43
+ 1 8 1 0 0 0
44
+ 2 3 1 0 0 0
45
+ 3 4 1 0 0 0
46
+ 3 5 1 0 0 0
47
+ 5 6 1 0 0 0
48
+ 5 7 1 0 0 0
49
+ 6 9 1 0 0 0
50
+ 7 8 1 0 0 0
51
+ 9 10 1 0 0 0
52
+ 9 17 1 0 0 0
53
+ 10 11 1 0 0 0
54
+ 10 14 1 0 0 0
55
+ 11 12 1 0 0 0
56
+ 11 15 1 0 0 0
57
+ 12 13 1 0 0 0
58
+ 12 16 1 0 0 0
59
+ 13 17 1 0 0 0
60
+ 1 18 1 0 0 0
61
+ 1 19 1 0 0 0
62
+ 2 20 1 0 0 0
63
+ 2 21 1 0 0 0
64
+ 3 22 1 0 0 0
65
+ 4 23 1 0 0 0
66
+ 5 24 1 0 0 0
67
+ 7 25 1 0 0 0
68
+ 7 26 1 0 0 0
69
+ 8 27 1 0 0 0
70
+ 8 28 1 0 0 0
71
+ 9 29 1 0 0 0
72
+ 10 30 1 0 0 0
73
+ 11 31 1 0 0 0
74
+ 12 32 1 0 0 0
75
+ 13 33 1 0 0 0
76
+ 13 34 1 0 0 0
77
+ 14 35 1 0 0 0
78
+ 15 36 1 0 0 0
79
+ 16 37 1 0 0 0
80
+ M END
81
+ $$$$
1v0l/1v0l_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1v0l/1v0l_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1y98/1y98_ligand.mol2 ADDED
@@ -0,0 +1,372 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1y98_ligand
7
+ 177 179 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N -33.7390 64.5120 -1.2330 N.4 1 PRO 0.2461
14
+ 2 CA -32.7470 64.1010 -0.2060 C.3 1 PRO 0.0670
15
+ 3 C -33.3750 63.7730 1.1800 C.2 1 PRO 0.2268
16
+ 4 O -34.1060 64.6180 1.7370 O.2 1 PRO -0.3907
17
+ 5 CB -31.7840 65.3150 -0.1130 C.3 1 PRO 0.0127
18
+ 6 CG -32.0320 66.1330 -1.4140 C.3 1 PRO -0.0053
19
+ 7 CD -33.4950 65.8730 -1.7590 C.3 1 PRO -0.0313
20
+ 8 N -33.1070 62.5610 1.7060 N.am 1 THR -0.2586
21
+ 9 CA -33.5740 62.1340 3.0570 C.3 1 THR 0.1566
22
+ 10 C -32.5920 61.2210 3.8300 C.2 1 THR 0.2065
23
+ 11 O -32.1210 61.6050 4.9020 O.2 1 THR -0.3943
24
+ 12 CB -34.8270 61.5300 3.6350 C.3 1 THR 0.0924
25
+ 13 OG1 -35.2650 60.5380 2.6600 O.3 1 THR -0.3874
26
+ 14 CG2 -35.9360 62.3130 4.4930 C.3 1 THR -0.0346
27
+ 15 N -32.2940 60.0440 3.2550 N.am 1 ARG -0.2636
28
+ 16 CA -31.5180 58.9110 3.8480 C.3 1 ARG 0.1311
29
+ 17 C -32.2790 58.0560 4.8640 C.2 1 ARG 0.2039
30
+ 18 O -32.6250 58.4940 5.9590 O.2 1 ARG -0.3944
31
+ 19 CB -30.1390 59.2890 4.3850 C.3 1 ARG -0.0092
32
+ 20 CG -29.3300 58.0610 4.8030 C.3 1 ARG -0.0156
33
+ 21 CD -28.1880 58.4470 5.6870 C.3 1 ARG 0.0627
34
+ 22 NE -27.9050 57.3940 6.6470 N.pl3 1 ARG -0.2723
35
+ 23 CZ -27.2010 57.5600 7.7610 C.cat 1 ARG 0.2882
36
+ 24 NH1 -26.7000 58.7360 8.0460 N.pl3 1 ARG -0.2849
37
+ 25 NH2 -26.9990 56.5520 8.5900 N.pl3 1 ARG -0.2849
38
+ 26 N -32.4850 56.8080 4.4790 N.am 1 VAL -0.2635
39
+ 27 CA -33.4840 55.9610 5.1040 C.3 1 VAL 0.1333
40
+ 28 C -32.8700 54.8930 6.0410 C.2 1 VAL 0.2042
41
+ 29 O -33.4700 54.5410 7.0810 O.2 1 VAL -0.3944
42
+ 30 CB -34.4950 55.4330 4.0210 C.3 1 VAL -0.0063
43
+ 31 CG1 -33.9540 55.6840 2.6010 C.3 1 VAL -0.0584
44
+ 32 CG2 -34.9030 53.9690 4.2540 C.3 1 VAL -0.0584
45
+ 33 N -31.6750 54.4160 5.6810 N.am 1 SER -0.2616
46
+ 34 CA -30.8730 53.5500 6.5480 C.3 1 SER 0.1539
47
+ 35 C -29.3360 53.7980 6.4550 C.2 1 SER 0.2063
48
+ 36 O -28.8010 54.6720 7.1450 O.2 1 SER -0.3943
49
+ 37 CB -31.2380 52.0650 6.3450 C.3 1 SER 0.0843
50
+ 38 OG -30.6040 51.2510 7.3290 O.3 1 SER -0.3903
51
+ 39 N -28.6410 53.0340 5.6160 N.am 1 SEP -0.2612
52
+ 40 CA -27.1760 53.1010 5.5190 C.3 1 SEP 0.1588
53
+ 41 CB -26.6640 51.8890 4.7460 C.3 1 SEP 0.1184
54
+ 42 OG -26.9270 50.7410 5.5060 O.3 1 SEP -0.2714
55
+ 43 C -26.6520 54.4070 4.8700 C.2 1 SEP 0.2090
56
+ 44 O -27.2990 54.9570 3.9690 O.2 1 SEP -0.3941
57
+ 45 P -27.8310 49.6530 4.7720 P.3 1 SEP 0.2010
58
+ 46 O1P -27.1130 49.0530 3.4780 O.co2 1 SEP -0.5537
59
+ 47 O2P -29.2180 50.3690 4.3330 O.co2 1 SEP -0.5537
60
+ 48 O3P -28.1070 48.4660 5.8200 O.co2 1 SEP -0.5537
61
+ 49 N -25.5090 54.9310 5.3450 N.am 1 PRO -0.2498
62
+ 50 CA -24.8960 56.0290 4.6020 C.3 1 PRO 0.1338
63
+ 51 C -24.8620 55.8210 3.0790 C.2 1 PRO 0.2041
64
+ 52 O -24.6930 54.7040 2.5880 O.2 1 PRO -0.3944
65
+ 53 CB -23.4700 56.1140 5.1920 C.3 1 PRO -0.0104
66
+ 54 CG -23.3590 54.9990 6.2240 C.3 1 PRO -0.0281
67
+ 55 CD -24.7760 54.6420 6.5870 C.3 1 PRO 0.0369
68
+ 56 N -25.0370 56.9170 2.3470 N.am 1 VAL -0.2635
69
+ 57 CA -25.1010 56.8860 0.8810 C.3 1 VAL 0.1333
70
+ 58 C -23.8540 57.5630 0.2950 C.2 1 VAL 0.2043
71
+ 59 O -23.2510 58.4140 0.9580 O.2 1 VAL -0.3944
72
+ 60 CB -26.4400 57.4940 0.3780 C.3 1 VAL -0.0063
73
+ 61 CG1 -26.4100 57.7750 -1.1200 C.3 1 VAL -0.0584
74
+ 62 CG2 -27.5580 56.5470 0.7100 C.3 1 VAL -0.0584
75
+ 63 N -23.4360 57.1460 -0.9070 N.am 1 PHE -0.2619
76
+ 64 CA -22.2130 57.7130 -1.5350 C.3 1 PHE 0.1404
77
+ 65 C -22.5010 58.3840 -2.8570 C.2 1 PHE 0.2058
78
+ 66 O -22.6370 57.7380 -3.9140 O.2 1 PHE -0.3942
79
+ 67 CB -21.0740 56.6910 -1.6160 C.3 1 PHE 0.0214
80
+ 68 CG -20.6610 56.1730 -0.2660 C.ar 1 PHE -0.0386
81
+ 69 CD1 -19.7570 56.8870 0.5150 C.ar 1 PHE -0.0601
82
+ 70 CD2 -21.2260 55.0010 0.2450 C.ar 1 PHE -0.0601
83
+ 71 CE1 -19.3990 56.4370 1.7590 C.ar 1 PHE -0.0686
84
+ 72 CE2 -20.8800 54.5430 1.4900 C.ar 1 PHE -0.0686
85
+ 73 CZ -19.9710 55.2460 2.2500 C.ar 1 PHE -0.0687
86
+ 74 N -22.6020 59.7010 -2.7620 N.am 1 GLY -0.2663
87
+ 75 CA -23.2550 60.4700 -3.7970 C.3 1 GLY 0.1201
88
+ 76 C -22.3670 61.3460 -4.6460 C.2 1 GLY 0.2007
89
+ 77 O -21.1590 61.4230 -4.4130 O.2 1 GLY -0.3947
90
+ 78 N -22.9940 62.0010 -5.6330 N.am 1 ALA -0.2642
91
+ 79 CA -22.3560 63.0090 -6.5110 C.3 1 ALA 0.1281
92
+ 80 C -20.9750 63.4900 -6.0080 C.2 1 ALA 0.2031
93
+ 81 O -20.8190 63.9690 -4.8650 O.2 1 ALA -0.3944
94
+ 82 CB -23.3120 64.2050 -6.7700 C.3 1 ALA -0.0244
95
+ 83 N -19.9970 63.3380 -6.9010 N.am 1 THR -0.2670
96
+ 84 CA -18.5660 63.4440 -6.6000 C.3 1 THR 0.1198
97
+ 85 C -18.1240 64.8710 -6.1920 C.2 1 THR 0.0626
98
+ 86 O -18.4460 65.8650 -6.8600 O.co2 1 THR -0.5665
99
+ 87 CB -17.7110 62.8200 -7.7880 C.3 1 THR 0.0869
100
+ 88 OG1 -16.3050 62.8900 -7.4900 O.3 1 THR -0.3880
101
+ 89 CG2 -18.0310 63.4690 -9.1790 C.3 1 THR -0.0352
102
+ 90 OXT -17.4600 65.0770 -5.1620 O.co2 1 THR -0.5665
103
+ 91 H1 -34.6582 64.4871 -0.8201 H 1 PRO 0.2035
104
+ 92 H2 -33.6972 63.8589 -1.9997 H 1 PRO 0.2035
105
+ 93 H3 -32.2022 63.2113 -0.5548 H 1 PRO 0.1099
106
+ 94 H4 -30.7388 64.9755 -0.0642 H 1 PRO 0.0347
107
+ 95 H5 -32.0140 65.9228 0.7745 H 1 PRO 0.0347
108
+ 96 H6 -31.3742 65.7839 -2.2236 H 1 PRO 0.0320
109
+ 97 H7 -31.8592 67.2049 -1.2376 H 1 PRO 0.0320
110
+ 98 H8 -34.1508 66.6073 -1.2684 H 1 PRO 0.0814
111
+ 99 H9 -33.6543 65.9082 -2.8468 H 1 PRO 0.0814
112
+ 100 H10 -32.5684 61.9162 1.1637 H 1 THR 0.1885
113
+ 101 H11 -33.5453 63.1135 3.5568 H 1 THR 0.0826
114
+ 102 H12 -34.4088 60.9052 4.4379 H 1 THR 0.0639
115
+ 103 H13 -34.5843 59.8850 2.5466 H 1 THR 0.2101
116
+ 104 H14 -36.7367 61.6158 4.7805 H 1 THR 0.0257
117
+ 105 H15 -36.3595 63.1283 3.8880 H 1 THR 0.0257
118
+ 106 H16 -35.4715 62.7312 5.3981 H 1 THR 0.0257
119
+ 107 H17 -32.6298 59.9098 2.3227 H 1 ARG 0.1883
120
+ 108 H18 -31.3229 58.2406 2.9980 H 1 ARG 0.0800
121
+ 109 H19 -30.2659 59.9448 5.2590 H 1 ARG 0.0313
122
+ 110 H20 -29.5875 59.8270 3.5999 H 1 ARG 0.0313
123
+ 111 H21 -28.9367 57.5660 3.9029 H 1 ARG 0.0301
124
+ 112 H22 -29.9865 57.3657 5.3466 H 1 ARG 0.0301
125
+ 113 H23 -28.4455 59.3695 6.2280 H 1 ARG 0.0689
126
+ 114 H24 -27.2952 58.6216 5.0686 H 1 ARG 0.0689
127
+ 115 H25 -28.2760 56.4535 6.4501 H 1 ARG 0.2642
128
+ 116 H26 -26.1537 58.8676 8.9092 H 1 ARG 0.2615
129
+ 117 H27 -26.8523 59.5293 7.4069 H 1 ARG 0.2615
130
+ 118 H28 -27.3885 55.6229 8.3756 H 1 ARG 0.2615
131
+ 119 H29 -26.4520 56.6949 9.4510 H 1 ARG 0.2615
132
+ 120 H30 -31.9341 56.4353 3.7323 H 1 VAL 0.1883
133
+ 121 H31 -34.0725 56.6153 5.7640 H 1 VAL 0.0802
134
+ 122 H32 -35.4123 56.0316 4.1225 H 1 VAL 0.0343
135
+ 123 H33 -34.6762 55.3074 1.8616 H 1 VAL 0.0234
136
+ 124 H34 -32.9947 55.1604 2.4762 H 1 VAL 0.0234
137
+ 125 H35 -33.8048 56.7634 2.4509 H 1 VAL 0.0234
138
+ 126 H36 -35.2797 53.8524 5.2809 H 1 VAL 0.0234
139
+ 127 H37 -34.0292 53.3171 4.1078 H 1 VAL 0.0234
140
+ 128 H38 -35.6921 53.6902 3.5402 H 1 VAL 0.0234
141
+ 129 H39 -31.3129 54.6606 4.7815 H 1 SER 0.1884
142
+ 130 H40 -31.1575 53.8034 7.5799 H 1 SER 0.0823
143
+ 131 H41 -30.9085 51.7456 5.3453 H 1 SER 0.0606
144
+ 132 H42 -32.3286 51.9468 6.4268 H 1 SER 0.0606
145
+ 133 H43 -30.8410 50.3420 7.1870 H 1 SER 0.2097
146
+ 134 H44 -29.1336 52.3906 5.0300 H 1 SEP 0.1884
147
+ 135 H45 -26.7724 53.0554 6.5412 H 1 SEP 0.0827
148
+ 136 H46 -25.5810 51.9845 4.5786 H 1 SEP 0.0662
149
+ 137 H47 -27.1801 51.8202 3.7771 H 1 SEP 0.0662
150
+ 138 H48 -25.4447 56.9605 4.8049 H 1 PRO 0.0802
151
+ 139 H49 -23.3153 57.0918 5.6716 H 1 PRO 0.0313
152
+ 140 H50 -22.7217 55.9724 4.3983 H 1 PRO 0.0313
153
+ 141 H51 -22.8120 55.3500 7.1114 H 1 PRO 0.0287
154
+ 142 H52 -22.8415 54.1284 5.7948 H 1 PRO 0.0287
155
+ 143 H53 -24.8602 53.5796 6.8596 H 1 PRO 0.0524
156
+ 144 H54 -25.1416 55.2638 7.4175 H 1 PRO 0.0524
157
+ 145 H55 -25.1286 57.7968 2.8135 H 1 VAL 0.1883
158
+ 146 H56 -25.0828 55.8333 0.5625 H 1 VAL 0.0802
159
+ 147 H57 -26.6118 58.4450 0.9035 H 1 VAL 0.0343
160
+ 148 H58 -27.3741 58.2030 -1.4321 H 1 VAL 0.0234
161
+ 149 H59 -26.2316 56.8367 -1.6656 H 1 VAL 0.0234
162
+ 150 H60 -25.6028 58.4882 -1.3432 H 1 VAL 0.0234
163
+ 151 H61 -27.5661 56.3546 1.7930 H 1 VAL 0.0234
164
+ 152 H62 -27.4088 55.6000 0.1706 H 1 VAL 0.0234
165
+ 153 H63 -28.5176 56.9929 0.4096 H 1 VAL 0.0234
166
+ 154 H64 -23.9552 56.4413 -1.3906 H 1 PHE 0.1885
167
+ 155 H65 -21.8619 58.5079 -0.8605 H 1 PHE 0.0823
168
+ 156 H66 -20.2046 57.1700 -2.0900 H 1 PHE 0.0474
169
+ 157 H67 -21.4061 55.8422 -2.2319 H 1 PHE 0.0474
170
+ 158 H68 -19.3315 57.8089 0.1353 H 1 PHE 0.0557
171
+ 159 H69 -21.9450 54.4487 -0.3492 H 1 PHE 0.0557
172
+ 160 H70 -18.6847 56.9902 2.3580 H 1 PHE 0.0599
173
+ 161 H71 -21.3203 53.6305 1.8753 H 1 PHE 0.0599
174
+ 162 H72 -19.6938 54.8807 3.2322 H 1 PHE 0.0559
175
+ 163 H73 -22.2218 60.1692 -1.9644 H 1 GLY 0.1881
176
+ 164 H74 -23.9994 61.1187 -3.3122 H 1 GLY 0.0763
177
+ 165 H75 -23.7658 59.7628 -4.4670 H 1 GLY 0.0763
178
+ 166 H76 -23.9602 61.7947 -5.7875 H 1 ALA 0.1883
179
+ 167 H77 -22.1827 62.5178 -7.4799 H 1 ALA 0.0797
180
+ 168 H78 -22.8147 64.9371 -7.4232 H 1 ALA 0.0277
181
+ 169 H79 -23.5693 64.6827 -5.8131 H 1 ALA 0.0277
182
+ 170 H80 -24.2292 63.8425 -7.2572 H 1 ALA 0.0277
183
+ 171 H81 -20.2584 63.1370 -7.8451 H 1 THR 0.1876
184
+ 172 H82 -18.3838 62.8110 -5.7190 H 1 THR 0.0752
185
+ 173 H83 -17.9816 61.7562 -7.8590 H 1 THR 0.0632
186
+ 174 H84 -15.8110 62.5137 -8.2088 H 1 THR 0.2100
187
+ 175 H85 -17.4108 62.9970 -9.9552 H 1 THR 0.0256
188
+ 176 H86 -17.8124 64.5463 -9.1400 H 1 THR 0.0256
189
+ 177 H87 -19.0942 63.3189 -9.4178 H 1 THR 0.0256
190
+ @<TRIPOS>BOND
191
+ 1 1 2 1
192
+ 2 1 7 1
193
+ 3 2 3 1
194
+ 4 2 5 1
195
+ 5 3 4 2
196
+ 6 3 8 am
197
+ 7 5 6 1
198
+ 8 6 7 1
199
+ 9 8 9 1
200
+ 10 9 10 1
201
+ 11 9 12 1
202
+ 12 10 11 2
203
+ 13 10 15 am
204
+ 14 12 13 1
205
+ 15 12 14 1
206
+ 16 15 16 1
207
+ 17 16 17 1
208
+ 18 16 19 1
209
+ 19 17 18 2
210
+ 20 17 26 am
211
+ 21 19 20 1
212
+ 22 20 21 1
213
+ 23 21 22 1
214
+ 24 22 23 ar
215
+ 25 23 24 ar
216
+ 26 23 25 ar
217
+ 27 26 27 1
218
+ 28 27 28 1
219
+ 29 27 30 1
220
+ 30 28 29 2
221
+ 31 28 33 am
222
+ 32 30 31 1
223
+ 33 30 32 1
224
+ 34 33 34 1
225
+ 35 34 35 1
226
+ 36 34 37 1
227
+ 37 35 36 2
228
+ 38 35 39 am
229
+ 39 37 38 1
230
+ 40 39 40 1
231
+ 41 40 41 1
232
+ 42 40 43 1
233
+ 43 41 42 1
234
+ 44 42 45 1
235
+ 45 43 44 2
236
+ 46 43 49 am
237
+ 47 45 46 ar
238
+ 48 45 47 ar
239
+ 49 45 48 ar
240
+ 50 49 50 1
241
+ 51 49 55 1
242
+ 52 50 51 1
243
+ 53 50 53 1
244
+ 54 51 52 2
245
+ 55 51 56 am
246
+ 56 53 54 1
247
+ 57 54 55 1
248
+ 58 56 57 1
249
+ 59 57 58 1
250
+ 60 57 60 1
251
+ 61 58 59 2
252
+ 62 58 63 am
253
+ 63 60 61 1
254
+ 64 60 62 1
255
+ 65 63 64 1
256
+ 66 64 65 1
257
+ 67 64 67 1
258
+ 68 65 66 2
259
+ 69 65 74 am
260
+ 70 67 68 1
261
+ 71 68 69 ar
262
+ 72 68 70 ar
263
+ 73 69 71 ar
264
+ 74 70 72 ar
265
+ 75 71 73 ar
266
+ 76 72 73 ar
267
+ 77 74 75 1
268
+ 78 75 76 1
269
+ 79 76 77 2
270
+ 80 76 78 am
271
+ 81 78 79 1
272
+ 82 79 80 1
273
+ 83 79 82 1
274
+ 84 80 81 2
275
+ 85 80 83 am
276
+ 86 83 84 1
277
+ 87 84 85 1
278
+ 88 84 87 1
279
+ 89 85 86 ar
280
+ 90 85 90 ar
281
+ 91 87 88 1
282
+ 92 87 89 1
283
+ 93 1 91 1
284
+ 94 1 92 1
285
+ 95 2 93 1
286
+ 96 5 94 1
287
+ 97 5 95 1
288
+ 98 6 96 1
289
+ 99 6 97 1
290
+ 100 7 98 1
291
+ 101 7 99 1
292
+ 102 8 100 1
293
+ 103 9 101 1
294
+ 104 12 102 1
295
+ 105 13 103 1
296
+ 106 14 104 1
297
+ 107 14 105 1
298
+ 108 14 106 1
299
+ 109 15 107 1
300
+ 110 16 108 1
301
+ 111 19 109 1
302
+ 112 19 110 1
303
+ 113 20 111 1
304
+ 114 20 112 1
305
+ 115 21 113 1
306
+ 116 21 114 1
307
+ 117 22 115 1
308
+ 118 24 116 1
309
+ 119 24 117 1
310
+ 120 25 118 1
311
+ 121 25 119 1
312
+ 122 26 120 1
313
+ 123 27 121 1
314
+ 124 30 122 1
315
+ 125 31 123 1
316
+ 126 31 124 1
317
+ 127 31 125 1
318
+ 128 32 126 1
319
+ 129 32 127 1
320
+ 130 32 128 1
321
+ 131 33 129 1
322
+ 132 34 130 1
323
+ 133 37 131 1
324
+ 134 37 132 1
325
+ 135 38 133 1
326
+ 136 39 134 1
327
+ 137 40 135 1
328
+ 138 41 136 1
329
+ 139 41 137 1
330
+ 140 50 138 1
331
+ 141 53 139 1
332
+ 142 53 140 1
333
+ 143 54 141 1
334
+ 144 54 142 1
335
+ 145 55 143 1
336
+ 146 55 144 1
337
+ 147 56 145 1
338
+ 148 57 146 1
339
+ 149 60 147 1
340
+ 150 61 148 1
341
+ 151 61 149 1
342
+ 152 61 150 1
343
+ 153 62 151 1
344
+ 154 62 152 1
345
+ 155 62 153 1
346
+ 156 63 154 1
347
+ 157 64 155 1
348
+ 158 67 156 1
349
+ 159 67 157 1
350
+ 160 69 158 1
351
+ 161 70 159 1
352
+ 162 71 160 1
353
+ 163 72 161 1
354
+ 164 73 162 1
355
+ 165 74 163 1
356
+ 166 75 164 1
357
+ 167 75 165 1
358
+ 168 78 166 1
359
+ 169 79 167 1
360
+ 170 82 168 1
361
+ 171 82 169 1
362
+ 172 82 170 1
363
+ 173 83 171 1
364
+ 174 84 172 1
365
+ 175 87 173 1
366
+ 176 88 174 1
367
+ 177 89 175 1
368
+ 178 89 176 1
369
+ 179 89 177 1
370
+ @<TRIPOS>SUBSTRUCTURE
371
+ 1 PRO 1
372
+
1y98/1y98_ligand.sdf ADDED
@@ -0,0 +1,366 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1y98_ligand
2
+ -I-interpret-
3
+
4
+ 179181 0 0 0 0 0 0 0 0999 V2000
5
+ -33.7390 64.5120 -1.2330 N 0 3 0 0 0
6
+ -32.7470 64.1010 -0.2060 C 0 0 0 0 0
7
+ -33.3750 63.7730 1.1800 C 0 0 0 0 0
8
+ -34.1060 64.6180 1.7370 O 0 0 0 0 0
9
+ -31.7840 65.3150 -0.1130 C 0 0 0 0 0
10
+ -32.0320 66.1330 -1.4140 C 0 0 0 0 0
11
+ -33.4950 65.8730 -1.7590 C 0 0 0 0 0
12
+ -33.1070 62.5610 1.7060 N 0 0 0 0 0
13
+ -33.5740 62.1340 3.0570 C 0 0 0 0 0
14
+ -32.5920 61.2210 3.8300 C 0 0 0 0 0
15
+ -32.1210 61.6050 4.9020 O 0 0 0 0 0
16
+ -34.8270 61.5300 3.6350 C 0 0 0 0 0
17
+ -35.2650 60.5380 2.6600 O 0 0 0 0 0
18
+ -35.9360 62.3130 4.4930 C 0 0 0 0 0
19
+ -32.2940 60.0440 3.2550 N 0 0 0 0 0
20
+ -31.5180 58.9110 3.8480 C 0 0 0 0 0
21
+ -32.2790 58.0560 4.8640 C 0 0 0 0 0
22
+ -32.6250 58.4940 5.9590 O 0 0 0 0 0
23
+ -30.1390 59.2890 4.3850 C 0 0 0 0 0
24
+ -29.3300 58.0610 4.8030 C 0 0 0 0 0
25
+ -28.1880 58.4470 5.6870 C 0 0 0 0 0
26
+ -27.9050 57.3940 6.6470 N 0 0 0 0 0
27
+ -27.2010 57.5600 7.7610 C 0 0 0 0 0
28
+ -26.7000 58.7360 8.0460 N 0 0 0 0 0
29
+ -26.9990 56.5520 8.5900 N 0 0 0 0 0
30
+ -32.4850 56.8080 4.4790 N 0 0 0 0 0
31
+ -33.4840 55.9610 5.1040 C 0 0 0 0 0
32
+ -32.8700 54.8930 6.0410 C 0 0 0 0 0
33
+ -33.4700 54.5410 7.0810 O 0 0 0 0 0
34
+ -34.4950 55.4330 4.0210 C 0 0 0 0 0
35
+ -33.9540 55.6840 2.6010 C 0 0 0 0 0
36
+ -34.9030 53.9690 4.2540 C 0 0 0 0 0
37
+ -31.6750 54.4160 5.6810 N 0 0 0 0 0
38
+ -30.8730 53.5500 6.5480 C 0 0 0 0 0
39
+ -29.3360 53.7980 6.4550 C 0 0 0 0 0
40
+ -28.8010 54.6720 7.1450 O 0 0 0 0 0
41
+ -31.2380 52.0650 6.3450 C 0 0 0 0 0
42
+ -30.6040 51.2510 7.3290 O 0 0 0 0 0
43
+ -28.6410 53.0340 5.6160 N 0 0 0 0 0
44
+ -27.1760 53.1010 5.5190 C 0 0 0 0 0
45
+ -26.6640 51.8890 4.7460 C 0 0 0 0 0
46
+ -26.9270 50.7410 5.5060 O 0 0 0 0 0
47
+ -26.6520 54.4070 4.8700 C 0 0 0 0 0
48
+ -27.2990 54.9570 3.9690 O 0 0 0 0 0
49
+ -27.8310 49.6530 4.7720 P 0 0 0 0 0
50
+ -27.1130 49.0530 3.4780 O 0 0 0 0 0
51
+ -29.2180 50.3690 4.3330 O 0 0 0 0 0
52
+ -28.1070 48.4660 5.8200 O 0 0 0 0 0
53
+ -25.5090 54.9310 5.3450 N 0 0 0 0 0
54
+ -24.8960 56.0290 4.6020 C 0 0 0 0 0
55
+ -24.8620 55.8210 3.0790 C 0 0 0 0 0
56
+ -24.6930 54.7040 2.5880 O 0 0 0 0 0
57
+ -23.4700 56.1140 5.1920 C 0 0 0 0 0
58
+ -23.3590 54.9990 6.2240 C 0 0 0 0 0
59
+ -24.7760 54.6420 6.5870 C 0 0 0 0 0
60
+ -25.0370 56.9170 2.3470 N 0 0 0 0 0
61
+ -25.1010 56.8860 0.8810 C 0 0 0 0 0
62
+ -23.8540 57.5630 0.2950 C 0 0 0 0 0
63
+ -23.2510 58.4140 0.9580 O 0 0 0 0 0
64
+ -26.4400 57.4940 0.3780 C 0 0 0 0 0
65
+ -26.4100 57.7750 -1.1200 C 0 0 0 0 0
66
+ -27.5580 56.5470 0.7100 C 0 0 0 0 0
67
+ -23.4360 57.1460 -0.9070 N 0 0 0 0 0
68
+ -22.2130 57.7130 -1.5350 C 0 0 0 0 0
69
+ -22.5010 58.3840 -2.8570 C 0 0 0 0 0
70
+ -22.6370 57.7380 -3.9140 O 0 0 0 0 0
71
+ -21.0740 56.6910 -1.6160 C 0 0 0 0 0
72
+ -20.6610 56.1730 -0.2660 C 0 0 0 0 0
73
+ -19.7570 56.8870 0.5150 C 0 0 0 0 0
74
+ -21.2260 55.0010 0.2450 C 0 0 0 0 0
75
+ -19.3990 56.4370 1.7590 C 0 0 0 0 0
76
+ -20.8800 54.5430 1.4900 C 0 0 0 0 0
77
+ -19.9710 55.2460 2.2500 C 0 0 0 0 0
78
+ -22.6020 59.7010 -2.7620 N 0 0 0 0 0
79
+ -23.2550 60.4700 -3.7970 C 0 0 0 0 0
80
+ -22.3670 61.3460 -4.6460 C 0 0 0 0 0
81
+ -21.1590 61.4230 -4.4130 O 0 0 0 0 0
82
+ -22.9940 62.0010 -5.6330 N 0 0 0 0 0
83
+ -22.3560 63.0090 -6.5110 C 0 0 0 0 0
84
+ -20.9750 63.4900 -6.0080 C 0 0 0 0 0
85
+ -20.8190 63.9690 -4.8650 O 0 0 0 0 0
86
+ -23.3120 64.2050 -6.7700 C 0 0 0 0 0
87
+ -19.9970 63.3380 -6.9010 N 0 0 0 0 0
88
+ -18.5660 63.4440 -6.6000 C 0 0 0 0 0
89
+ -18.1240 64.8710 -6.1920 C 0 0 0 0 0
90
+ -18.4460 65.8650 -6.8600 O 0 0 0 0 0
91
+ -17.7110 62.8200 -7.7880 C 0 0 0 0 0
92
+ -16.3050 62.8900 -7.4900 O 0 0 0 0 0
93
+ -18.0310 63.4690 -9.1790 C 0 0 0 0 0
94
+ -17.4600 65.0770 -5.1620 O 0 0 0 0 0
95
+ -34.6601 64.5084 -0.7948 H 0 0 0 0 0
96
+ -33.6672 63.8594 -2.0136 H 0 0 0 0 0
97
+ -32.2530 63.1718 -0.4900 H 0 0 0 0 0
98
+ -30.7444 64.9982 -0.0291 H 0 0 0 0 0
99
+ -31.9737 65.9114 0.7794 H 0 0 0 0 0
100
+ -31.3632 65.8300 -2.2196 H 0 0 0 0 0
101
+ -31.8290 67.1946 -1.2728 H 0 0 0 0 0
102
+ -34.1645 66.6148 -1.3235 H 0 0 0 0 0
103
+ -33.6911 65.9482 -2.8286 H 0 0 0 0 0
104
+ -32.5577 61.9033 1.1528 H 0 0 0 0 0
105
+ -33.7505 63.2091 3.0912 H 0 0 0 0 0
106
+ -34.5284 61.1390 4.6076 H 0 0 0 0 0
107
+ -36.0671 60.1144 2.9744 H 0 0 0 0 0
108
+ -35.4745 62.7269 5.3895 H 0 0 0 0 0
109
+ -36.3548 63.1205 3.8925 H 0 0 0 0 0
110
+ -36.7288 61.6211 4.7773 H 0 0 0 0 0
111
+ -32.6365 59.9071 2.3040 H 0 0 0 0 0
112
+ -31.3581 58.2804 2.9734 H 0 0 0 0 0
113
+ -30.2767 59.9209 5.2624 H 0 0 0 0 0
114
+ -29.5940 59.8024 3.5928 H 0 0 0 0 0
115
+ -28.9329 57.5826 3.9077 H 0 0 0 0 0
116
+ -29.9830 57.3824 5.3518 H 0 0 0 0 0
117
+ -28.4518 59.3559 6.2277 H 0 0 0 0 0
118
+ -27.3038 58.6096 5.0706 H 0 0 0 0 0
119
+ -28.2724 56.4627 6.4520 H 0 0 0 0 0
120
+ -26.8508 59.5216 7.4132 H 0 0 0 0 0
121
+ -26.4573 56.6936 9.4426 H 0 0 0 0 0
122
+ -27.3847 55.6319 8.3777 H 0 0 0 0 0
123
+ -31.9230 56.4279 3.7173 H 0 0 0 0 0
124
+ -34.0796 56.5563 5.7960 H 0 0 0 0 0
125
+ -35.4162 56.0063 4.1245 H 0 0 0 0 0
126
+ -33.8066 56.7539 2.4536 H 0 0 0 0 0
127
+ -33.0035 55.1647 2.4786 H 0 0 0 0 0
128
+ -34.6704 55.3104 1.8693 H 0 0 0 0 0
129
+ -34.0161 53.3362 4.2204 H 0 0 0 0 0
130
+ -35.3798 53.8769 5.2298 H 0 0 0 0 0
131
+ -35.6013 53.6596 3.4763 H 0 0 0 0 0
132
+ -31.3057 54.6655 4.7635 H 0 0 0 0 0
133
+ -31.1354 53.8268 7.5691 H 0 0 0 0 0
134
+ -30.9004 51.7511 5.3573 H 0 0 0 0 0
135
+ -32.3182 51.9520 6.4370 H 0 0 0 0 0
136
+ -30.8434 50.3325 7.1855 H 0 0 0 0 0
137
+ -29.1434 52.3778 5.0182 H 0 0 0 0 0
138
+ -26.7924 53.0975 6.5393 H 0 0 0 0 0
139
+ -25.5927 51.9833 4.5685 H 0 0 0 0 0
140
+ -27.1651 51.8217 3.7803 H 0 0 0 0 0
141
+ -29.6504 50.7301 5.1103 H 0 0 0 0 0
142
+ -28.5387 48.8229 6.5996 H 0 0 0 0 0
143
+ -25.4747 56.9461 4.7124 H 0 0 0 0 0
144
+ -23.2956 57.0875 5.6503 H 0 0 0 0 0
145
+ -22.7181 55.9983 4.4114 H 0 0 0 0 0
146
+ -22.7921 55.3196 7.0981 H 0 0 0 0 0
147
+ -22.8207 54.1390 5.8256 H 0 0 0 0 0
148
+ -24.8840 53.6079 6.9143 H 0 0 0 0 0
149
+ -25.1506 55.2035 7.4429 H 0 0 0 0 0
150
+ -25.1304 57.8144 2.8228 H 0 0 0 0 0
151
+ -25.0942 55.8553 0.5265 H 0 0 0 0 0
152
+ -26.5964 58.4498 0.8781 H 0 0 0 0 0
153
+ -25.6098 58.4817 -1.3399 H 0 0 0 0 0
154
+ -26.2331 56.8445 -1.6594 H 0 0 0 0 0
155
+ -27.3657 58.1990 -1.4280 H 0 0 0 0 0
156
+ -27.3795 55.5900 0.2198 H 0 0 0 0 0
157
+ -27.6006 56.4014 1.7894 H 0 0 0 0 0
158
+ -28.5022 56.9649 0.3609 H 0 0 0 0 0
159
+ -23.9655 56.4272 -1.4002 H 0 0 0 0 0
160
+ -21.8598 58.5035 -0.8728 H 0 0 0 0 0
161
+ -20.2116 57.1861 -2.0624 H 0 0 0 0 0
162
+ -21.4256 55.8444 -2.2058 H 0 0 0 0 0
163
+ -19.3292 57.8140 0.1332 H 0 0 0 0 0
164
+ -21.9490 54.4456 -0.3524 H 0 0 0 0 0
165
+ -18.6808 56.9933 2.3613 H 0 0 0 0 0
166
+ -21.3228 53.6254 1.8774 H 0 0 0 0 0
167
+ -19.6923 54.8787 3.2377 H 0 0 0 0 0
168
+ -22.2142 60.1786 -1.9484 H 0 0 0 0 0
169
+ -23.9425 61.1432 -3.2848 H 0 0 0 0 0
170
+ -23.7015 59.7440 -4.4764 H 0 0 0 0 0
171
+ -23.9795 61.7906 -5.7906 H 0 0 0 0 0
172
+ -22.1628 62.5041 -7.4575 H 0 0 0 0 0
173
+ -24.2204 63.8445 -7.2527 H 0 0 0 0 0
174
+ -23.5662 64.6774 -5.8211 H 0 0 0 0 0
175
+ -22.8181 64.9297 -7.4173 H 0 0 0 0 0
176
+ -20.2637 63.1330 -7.8639 H 0 0 0 0 0
177
+ -18.3672 62.8513 -5.7071 H 0 0 0 0 0
178
+ -17.9999 61.7722 -7.8696 H 0 0 0 0 0
179
+ -15.8058 62.5097 -8.2164 H 0 0 0 0 0
180
+ -19.0848 63.3197 -9.4144 H 0 0 0 0 0
181
+ -17.8141 64.5364 -9.1390 H 0 0 0 0 0
182
+ -17.4159 63.0005 -9.9472 H 0 0 0 0 0
183
+ -17.2714 64.2399 -4.7315 H 0 0 0 0 0
184
+ 1 2 1 0 0 0
185
+ 1 7 1 0 0 0
186
+ 2 3 1 0 0 0
187
+ 2 5 1 0 0 0
188
+ 3 4 2 0 0 0
189
+ 3 8 1 0 0 0
190
+ 5 6 1 0 0 0
191
+ 6 7 1 0 0 0
192
+ 8 9 1 0 0 0
193
+ 9 10 1 0 0 0
194
+ 9 12 1 0 0 0
195
+ 10 11 2 0 0 0
196
+ 10 15 1 0 0 0
197
+ 12 13 1 0 0 0
198
+ 12 14 1 0 0 0
199
+ 15 16 1 0 0 0
200
+ 16 17 1 0 0 0
201
+ 16 19 1 0 0 0
202
+ 17 18 2 0 0 0
203
+ 17 26 1 0 0 0
204
+ 19 20 1 0 0 0
205
+ 20 21 1 0 0 0
206
+ 21 22 1 0 0 0
207
+ 22 23 1 0 0 0
208
+ 23 24 2 0 0 0
209
+ 23 25 1 0 0 0
210
+ 26 27 1 0 0 0
211
+ 27 28 1 0 0 0
212
+ 27 30 1 0 0 0
213
+ 28 29 2 0 0 0
214
+ 28 33 1 0 0 0
215
+ 30 31 1 0 0 0
216
+ 30 32 1 0 0 0
217
+ 33 34 1 0 0 0
218
+ 34 35 1 0 0 0
219
+ 34 37 1 0 0 0
220
+ 35 36 2 0 0 0
221
+ 35 39 1 0 0 0
222
+ 37 38 1 0 0 0
223
+ 39 40 1 0 0 0
224
+ 40 41 1 0 0 0
225
+ 40 43 1 0 0 0
226
+ 41 42 1 0 0 0
227
+ 42 45 1 0 0 0
228
+ 43 44 2 0 0 0
229
+ 43 49 1 0 0 0
230
+ 45 46 2 0 0 0
231
+ 45 47 1 0 0 0
232
+ 45 48 1 0 0 0
233
+ 49 50 1 0 0 0
234
+ 49 55 1 0 0 0
235
+ 50 51 1 0 0 0
236
+ 50 53 1 0 0 0
237
+ 51 52 2 0 0 0
238
+ 51 56 1 0 0 0
239
+ 53 54 1 0 0 0
240
+ 54 55 1 0 0 0
241
+ 56 57 1 0 0 0
242
+ 57 58 1 0 0 0
243
+ 57 60 1 0 0 0
244
+ 58 59 2 0 0 0
245
+ 58 63 1 0 0 0
246
+ 60 61 1 0 0 0
247
+ 60 62 1 0 0 0
248
+ 63 64 1 0 0 0
249
+ 64 65 1 0 0 0
250
+ 64 67 1 0 0 0
251
+ 65 66 2 0 0 0
252
+ 65 74 1 0 0 0
253
+ 67 68 1 0 0 0
254
+ 68 69 4 0 0 0
255
+ 68 70 4 0 0 0
256
+ 69 71 4 0 0 0
257
+ 70 72 4 0 0 0
258
+ 71 73 4 0 0 0
259
+ 72 73 4 0 0 0
260
+ 74 75 1 0 0 0
261
+ 75 76 1 0 0 0
262
+ 76 77 2 0 0 0
263
+ 76 78 1 0 0 0
264
+ 78 79 1 0 0 0
265
+ 79 80 1 0 0 0
266
+ 79 82 1 0 0 0
267
+ 80 81 2 0 0 0
268
+ 80 83 1 0 0 0
269
+ 83 84 1 0 0 0
270
+ 84 85 1 0 0 0
271
+ 84 87 1 0 0 0
272
+ 85 86 2 0 0 0
273
+ 85 90 1 0 0 0
274
+ 87 88 1 0 0 0
275
+ 87 89 1 0 0 0
276
+ 1 91 1 0 0 0
277
+ 1 92 1 0 0 0
278
+ 2 93 1 0 0 0
279
+ 5 94 1 0 0 0
280
+ 5 95 1 0 0 0
281
+ 6 96 1 0 0 0
282
+ 6 97 1 0 0 0
283
+ 7 98 1 0 0 0
284
+ 7 99 1 0 0 0
285
+ 8100 1 0 0 0
286
+ 9101 1 0 0 0
287
+ 12102 1 0 0 0
288
+ 13103 1 0 0 0
289
+ 14104 1 0 0 0
290
+ 14105 1 0 0 0
291
+ 14106 1 0 0 0
292
+ 15107 1 0 0 0
293
+ 16108 1 0 0 0
294
+ 19109 1 0 0 0
295
+ 19110 1 0 0 0
296
+ 20111 1 0 0 0
297
+ 20112 1 0 0 0
298
+ 21113 1 0 0 0
299
+ 21114 1 0 0 0
300
+ 22115 1 0 0 0
301
+ 24116 1 0 0 0
302
+ 25117 1 0 0 0
303
+ 25118 1 0 0 0
304
+ 26119 1 0 0 0
305
+ 27120 1 0 0 0
306
+ 30121 1 0 0 0
307
+ 31122 1 0 0 0
308
+ 31123 1 0 0 0
309
+ 31124 1 0 0 0
310
+ 32125 1 0 0 0
311
+ 32126 1 0 0 0
312
+ 32127 1 0 0 0
313
+ 33128 1 0 0 0
314
+ 34129 1 0 0 0
315
+ 37130 1 0 0 0
316
+ 37131 1 0 0 0
317
+ 38132 1 0 0 0
318
+ 39133 1 0 0 0
319
+ 40134 1 0 0 0
320
+ 41135 1 0 0 0
321
+ 41136 1 0 0 0
322
+ 47137 1 0 0 0
323
+ 48138 1 0 0 0
324
+ 50139 1 0 0 0
325
+ 53140 1 0 0 0
326
+ 53141 1 0 0 0
327
+ 54142 1 0 0 0
328
+ 54143 1 0 0 0
329
+ 55144 1 0 0 0
330
+ 55145 1 0 0 0
331
+ 56146 1 0 0 0
332
+ 57147 1 0 0 0
333
+ 60148 1 0 0 0
334
+ 61149 1 0 0 0
335
+ 61150 1 0 0 0
336
+ 61151 1 0 0 0
337
+ 62152 1 0 0 0
338
+ 62153 1 0 0 0
339
+ 62154 1 0 0 0
340
+ 63155 1 0 0 0
341
+ 64156 1 0 0 0
342
+ 67157 1 0 0 0
343
+ 67158 1 0 0 0
344
+ 69159 1 0 0 0
345
+ 70160 1 0 0 0
346
+ 71161 1 0 0 0
347
+ 72162 1 0 0 0
348
+ 73163 1 0 0 0
349
+ 74164 1 0 0 0
350
+ 75165 1 0 0 0
351
+ 75166 1 0 0 0
352
+ 78167 1 0 0 0
353
+ 79168 1 0 0 0
354
+ 82169 1 0 0 0
355
+ 82170 1 0 0 0
356
+ 82171 1 0 0 0
357
+ 83172 1 0 0 0
358
+ 84173 1 0 0 0
359
+ 87174 1 0 0 0
360
+ 88175 1 0 0 0
361
+ 89176 1 0 0 0
362
+ 89177 1 0 0 0
363
+ 89178 1 0 0 0
364
+ 90179 1 0 0 0
365
+ M END
366
+ $$$$
1y98/1y98_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1y98/1y98_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2bvd/2bvd_ligand.mol2 ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2bvd_ligand
7
+ 45 46 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O6 15.1490 34.6620 17.1450 O.3 1 ISX -0.3945
14
+ 2 C5 19.2110 34.2660 14.6220 C.3 1 ISX -0.0042
15
+ 3 N5 17.9550 33.9880 13.9340 N.4 1 ISX 0.2292
16
+ 4 C4 19.2900 33.6050 16.0020 C.3 1 ISX 0.1275
17
+ 5 O4 20.3500 34.2280 16.7430 O.3 1 ISX -0.3376
18
+ 6 C3 18.0160 33.7770 16.8180 C.3 1 ISX 0.0961
19
+ 7 O3 18.1490 33.0370 18.0430 O.3 1 ISX -0.3885
20
+ 8 C2 16.8190 33.3150 15.9790 C.3 1 ISX 0.0507
21
+ 9 C1 16.7150 34.1390 14.6970 C.3 1 ISX -0.0261
22
+ 10 C1A 21.5980 33.5810 16.5500 C.3 1 ISX 0.1886
23
+ 11 C2A 22.6950 34.5650 16.9460 C.3 1 ISX 0.1341
24
+ 12 O2A 22.7420 35.6760 16.0370 O.3 1 ISX -0.3841
25
+ 13 C3A 24.0590 33.8810 17.0400 C.3 1 ISX 0.1141
26
+ 14 O3A 25.0090 34.8100 17.5730 O.3 1 ISX -0.3864
27
+ 15 C4A 23.9870 32.6220 17.9080 C.3 1 ISX 0.1119
28
+ 16 O4A 25.2500 31.9450 17.9170 O.3 1 ISX -0.3865
29
+ 17 C5A 22.8810 31.7170 17.3480 C.3 1 ISX 0.1130
30
+ 18 C6 15.4840 33.3330 16.7320 C.3 1 ISX 0.0543
31
+ 19 C6A 22.7020 30.4370 18.1490 C.3 1 ISX 0.0730
32
+ 20 O6A 22.1780 30.7760 19.4390 O.3 1 ISX -0.3924
33
+ 21 O5A 21.6580 32.4420 17.4130 O.3 1 ISX -0.3405
34
+ 22 H1 15.8289 34.9949 17.7192 H 1 ISX 0.2094
35
+ 23 H2 19.3099 35.3543 14.7473 H 1 ISX 0.0840
36
+ 24 H3 20.0406 33.8911 14.0046 H 1 ISX 0.0840
37
+ 25 H4 17.9943 33.0348 13.6085 H 1 ISX 0.2014
38
+ 26 H5 17.9001 34.6110 13.1435 H 1 ISX 0.2014
39
+ 27 H6 19.4963 32.5322 15.8735 H 1 ISX 0.0677
40
+ 28 H7 17.8817 34.8408 17.0633 H 1 ISX 0.0626
41
+ 29 H8 17.3585 33.1379 18.5600 H 1 ISX 0.2099
42
+ 30 H9 17.0122 32.2710 15.6914 H 1 ISX 0.0401
43
+ 31 H10 15.8659 33.7813 14.0961 H 1 ISX 0.0818
44
+ 32 H11 16.5642 35.1987 14.9505 H 1 ISX 0.0818
45
+ 33 H12 21.7167 33.2726 15.5008 H 1 ISX 0.0938
46
+ 34 H13 22.4480 34.9566 17.9438 H 1 ISX 0.0671
47
+ 35 H14 22.9190 35.3584 15.1594 H 1 ISX 0.2101
48
+ 36 H15 24.3779 33.5877 16.0289 H 1 ISX 0.0648
49
+ 37 H16 24.7284 35.0874 18.4372 H 1 ISX 0.2100
50
+ 38 H17 23.7324 32.9067 18.9396 H 1 ISX 0.0647
51
+ 39 H18 25.9161 32.5244 18.2678 H 1 ISX 0.2100
52
+ 40 H19 23.1169 31.4606 16.3046 H 1 ISX 0.0647
53
+ 41 H20 14.6923 32.9509 16.0708 H 1 ISX 0.0562
54
+ 42 H21 15.5627 32.6888 17.6201 H 1 ISX 0.0562
55
+ 43 H22 23.6728 29.9327 18.2640 H 1 ISX 0.0584
56
+ 44 H23 22.0009 29.7685 17.6280 H 1 ISX 0.0584
57
+ 45 H24 22.0613 29.9839 19.9503 H 1 ISX 0.2095
58
+ @<TRIPOS>BOND
59
+ 1 18 1 1
60
+ 2 3 2 1
61
+ 3 4 2 1
62
+ 4 9 3 1
63
+ 5 4 5 1
64
+ 6 6 4 1
65
+ 7 5 10 1
66
+ 8 6 7 1
67
+ 9 8 6 1
68
+ 10 8 9 1
69
+ 11 8 18 1
70
+ 12 10 11 1
71
+ 13 10 21 1
72
+ 14 11 12 1
73
+ 15 11 13 1
74
+ 16 13 14 1
75
+ 17 13 15 1
76
+ 18 15 16 1
77
+ 19 15 17 1
78
+ 20 17 19 1
79
+ 21 17 21 1
80
+ 22 19 20 1
81
+ 23 1 22 1
82
+ 24 2 23 1
83
+ 25 2 24 1
84
+ 26 3 25 1
85
+ 27 3 26 1
86
+ 28 4 27 1
87
+ 29 6 28 1
88
+ 30 7 29 1
89
+ 31 8 30 1
90
+ 32 9 31 1
91
+ 33 9 32 1
92
+ 34 10 33 1
93
+ 35 11 34 1
94
+ 36 12 35 1
95
+ 37 13 36 1
96
+ 38 14 37 1
97
+ 39 15 38 1
98
+ 40 16 39 1
99
+ 41 17 40 1
100
+ 42 18 41 1
101
+ 43 18 42 1
102
+ 44 19 43 1
103
+ 45 19 44 1
104
+ 46 20 45 1
105
+ @<TRIPOS>SUBSTRUCTURE
106
+ 1 ISX 1
107
+
2bvd/2bvd_ligand.sdf ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2bvd_ligand
2
+ -I-interpret-
3
+
4
+ 45 46 0 0 0 0 0 0 0 0999 V2000
5
+ 15.1490 34.6620 17.1450 O 0 0 0 0 0
6
+ 19.2110 34.2660 14.6220 C 0 0 0 0 0
7
+ 17.9550 33.9880 13.9340 N 0 3 0 0 0
8
+ 19.2900 33.6050 16.0020 C 0 0 0 0 0
9
+ 20.3500 34.2280 16.7430 O 0 0 0 0 0
10
+ 18.0160 33.7770 16.8180 C 0 0 0 0 0
11
+ 18.1490 33.0370 18.0430 O 0 0 0 0 0
12
+ 16.8190 33.3150 15.9790 C 0 0 0 0 0
13
+ 16.7150 34.1390 14.6970 C 0 0 0 0 0
14
+ 21.5980 33.5810 16.5500 C 0 0 0 0 0
15
+ 22.6950 34.5650 16.9460 C 0 0 0 0 0
16
+ 22.7420 35.6760 16.0370 O 0 0 0 0 0
17
+ 24.0590 33.8810 17.0400 C 0 0 0 0 0
18
+ 25.0090 34.8100 17.5730 O 0 0 0 0 0
19
+ 23.9870 32.6220 17.9080 C 0 0 0 0 0
20
+ 25.2500 31.9450 17.9170 O 0 0 0 0 0
21
+ 22.8810 31.7170 17.3480 C 0 0 0 0 0
22
+ 15.4840 33.3330 16.7320 C 0 0 0 0 0
23
+ 22.7020 30.4370 18.1490 C 0 0 0 0 0
24
+ 22.1780 30.7760 19.4390 O 0 0 0 0 0
25
+ 21.6580 32.4420 17.4130 O 0 0 0 0 0
26
+ 14.3111 34.6487 17.6134 H 0 0 0 0 0
27
+ 19.2829 35.3444 14.7635 H 0 0 0 0 0
28
+ 20.0214 33.8656 14.0129 H 0 0 0 0 0
29
+ 17.9979 33.0026 13.6741 H 0 0 0 0 0
30
+ 17.8980 34.6738 13.1811 H 0 0 0 0 0
31
+ 19.4531 32.5400 15.8372 H 0 0 0 0 0
32
+ 17.8490 34.8223 17.0778 H 0 0 0 0 0
33
+ 18.9093 33.3619 18.5309 H 0 0 0 0 0
34
+ 17.0128 32.2705 15.7349 H 0 0 0 0 0
35
+ 15.8714 33.7894 14.1018 H 0 0 0 0 0
36
+ 16.5610 35.1891 14.9455 H 0 0 0 0 0
37
+ 21.7211 33.2652 15.5140 H 0 0 0 0 0
38
+ 22.4492 34.9453 17.9375 H 0 0 0 0 0
39
+ 23.4383 36.2794 16.3067 H 0 0 0 0 0
40
+ 24.3720 33.5700 16.0433 H 0 0 0 0 0
41
+ 25.8685 34.3869 17.6349 H 0 0 0 0 0
42
+ 23.7555 32.8890 18.9391 H 0 0 0 0 0
43
+ 25.1868 31.1594 18.4651 H 0 0 0 0 0
44
+ 23.1591 31.4381 16.3316 H 0 0 0 0 0
45
+ 14.7019 32.9644 16.0682 H 0 0 0 0 0
46
+ 15.5718 32.7024 17.6167 H 0 0 0 0 0
47
+ 23.6607 29.9302 18.2588 H 0 0 0 0 0
48
+ 22.0135 29.7684 17.6322 H 0 0 0 0 0
49
+ 22.0601 29.9755 19.9557 H 0 0 0 0 0
50
+ 18 1 1 0 0 0
51
+ 3 2 1 0 0 0
52
+ 4 2 1 0 0 0
53
+ 9 3 1 0 0 0
54
+ 4 5 1 0 0 0
55
+ 6 4 1 0 0 0
56
+ 5 10 1 0 0 0
57
+ 6 7 1 0 0 0
58
+ 8 6 1 0 0 0
59
+ 8 9 1 0 0 0
60
+ 8 18 1 0 0 0
61
+ 10 11 1 0 0 0
62
+ 10 21 1 0 0 0
63
+ 11 12 1 0 0 0
64
+ 11 13 1 0 0 0
65
+ 13 14 1 0 0 0
66
+ 13 15 1 0 0 0
67
+ 15 16 1 0 0 0
68
+ 15 17 1 0 0 0
69
+ 17 19 1 0 0 0
70
+ 17 21 1 0 0 0
71
+ 19 20 1 0 0 0
72
+ 1 22 1 0 0 0
73
+ 2 23 1 0 0 0
74
+ 2 24 1 0 0 0
75
+ 3 25 1 0 0 0
76
+ 3 26 1 0 0 0
77
+ 4 27 1 0 0 0
78
+ 6 28 1 0 0 0
79
+ 7 29 1 0 0 0
80
+ 8 30 1 0 0 0
81
+ 9 31 1 0 0 0
82
+ 9 32 1 0 0 0
83
+ 10 33 1 0 0 0
84
+ 11 34 1 0 0 0
85
+ 12 35 1 0 0 0
86
+ 13 36 1 0 0 0
87
+ 14 37 1 0 0 0
88
+ 15 38 1 0 0 0
89
+ 16 39 1 0 0 0
90
+ 17 40 1 0 0 0
91
+ 18 41 1 0 0 0
92
+ 18 42 1 0 0 0
93
+ 19 43 1 0 0 0
94
+ 19 44 1 0 0 0
95
+ 20 45 1 0 0 0
96
+ M END
97
+ $$$$
2bvd/2bvd_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2bvd/2bvd_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2gj4/2gj4_ligand.mol2 ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2gj4_ligand
7
+ 35 38 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1 14.6580 111.3140 28.9950 O.3 1 2TH -0.3781
14
+ 2 C1 13.5350 110.7970 29.6810 C.3 1 2TH 0.1111
15
+ 3 C2 13.8790 110.1760 31.0060 C.ar 1 2TH -0.0103
16
+ 4 C3 13.0310 109.0830 31.2370 C.ar 1 2TH -0.0361
17
+ 5 C4 13.1320 108.3250 32.4060 C.ar 1 2TH -0.0667
18
+ 6 C5 14.1030 108.6840 33.3520 C.ar 1 2TH -0.0755
19
+ 7 C6 14.9530 109.7860 33.1230 C.ar 1 2TH -0.0754
20
+ 8 C7 14.8400 110.5460 31.9460 C.ar 1 2TH -0.0643
21
+ 9 C8 12.0960 108.9020 30.0730 C.3 1 2TH 0.0056
22
+ 10 C9 12.9350 109.5710 28.9540 C.3 1 2TH 0.0840
23
+ 11 N1 12.1550 109.8610 27.7330 N.am 1 2TH -0.2788
24
+ 12 C10 12.6070 109.5790 26.4460 C.2 1 2TH 0.2136
25
+ 13 O2 13.7230 109.0730 26.2810 O.2 1 2TH -0.3933
26
+ 14 C11 11.7400 109.8510 25.2950 C.2 1 2TH 0.1182
27
+ 15 C12 10.5320 110.5690 25.1160 C.2 1 2TH -0.0608
28
+ 16 C13 10.1890 110.4310 23.7640 C.2 1 2TH -0.0301
29
+ 17 C14 11.1050 109.6740 23.1410 C.2 1 2TH 0.1284
30
+ 18 S1 10.8140 109.4220 21.5150 S.3 1 2TH -0.0096
31
+ 19 C15 9.3790 110.3860 21.6430 C.2 1 2TH 0.0806
32
+ 20 C16 9.1470 110.8750 22.9270 C.2 1 2TH -0.0723
33
+ 21 CL1 8.4310 110.6170 20.2140 Cl 1 2TH -0.0703
34
+ 22 N2 12.0380 109.3150 24.0480 N.pl3 1 2TH -0.2631
35
+ 23 H1 15.2773 110.6128 28.8300 H 1 2TH 0.2129
36
+ 24 H2 12.7910 111.5984 29.8002 H 1 2TH 0.0767
37
+ 25 H3 12.4756 107.4796 32.5778 H 1 2TH 0.0537
38
+ 26 H4 14.2011 108.1101 34.2664 H 1 2TH 0.0541
39
+ 27 H5 15.7009 110.0495 33.8621 H 1 2TH 0.0541
40
+ 28 H6 15.4850 111.3999 31.7731 H 1 2TH 0.0538
41
+ 29 H7 11.1392 109.4207 30.2324 H 1 2TH 0.0436
42
+ 30 H8 11.9063 107.8392 29.8621 H 1 2TH 0.0436
43
+ 31 H9 13.7525 108.8977 28.6566 H 1 2TH 0.0623
44
+ 32 H10 11.2540 110.2824 27.8362 H 1 2TH 0.1843
45
+ 33 H11 9.9800 111.1186 25.8770 H 1 2TH 0.0351
46
+ 34 H12 8.3044 111.4943 23.2311 H 1 2TH 0.0377
47
+ 35 H13 12.8575 108.7253 23.8440 H 1 2TH 0.2313
48
+ @<TRIPOS>BOND
49
+ 1 1 2 1
50
+ 2 2 3 1
51
+ 3 2 10 1
52
+ 4 3 4 ar
53
+ 5 3 8 ar
54
+ 6 4 5 ar
55
+ 7 4 9 1
56
+ 8 5 6 ar
57
+ 9 6 7 ar
58
+ 10 7 8 ar
59
+ 11 9 10 1
60
+ 12 10 11 1
61
+ 13 11 12 am
62
+ 14 12 13 2
63
+ 15 12 14 1
64
+ 16 14 15 2
65
+ 17 14 22 1
66
+ 18 15 16 1
67
+ 19 16 17 2
68
+ 20 16 20 1
69
+ 21 17 18 1
70
+ 22 17 22 1
71
+ 23 18 19 1
72
+ 24 19 20 2
73
+ 25 19 21 1
74
+ 26 1 23 1
75
+ 27 2 24 1
76
+ 28 5 25 1
77
+ 29 6 26 1
78
+ 30 7 27 1
79
+ 31 8 28 1
80
+ 32 9 29 1
81
+ 33 9 30 1
82
+ 34 10 31 1
83
+ 35 11 32 1
84
+ 36 15 33 1
85
+ 37 20 34 1
86
+ 38 22 35 1
87
+ @<TRIPOS>SUBSTRUCTURE
88
+ 1 2TH 1
89
+
2gj4/2gj4_ligand.sdf ADDED
@@ -0,0 +1,77 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2gj4_ligand
2
+ -I-interpret-
3
+
4
+ 34 37 0 0 0 0 0 0 0 0999 V2000
5
+ 14.6580 111.3140 28.9950 O 0 0 0 0 0
6
+ 13.5350 110.7970 29.6810 C 0 0 0 0 0
7
+ 13.8790 110.1760 31.0060 C 0 0 0 0 0
8
+ 13.0310 109.0830 31.2370 C 0 0 0 0 0
9
+ 13.1320 108.3250 32.4060 C 0 0 0 0 0
10
+ 14.1030 108.6840 33.3520 C 0 0 0 0 0
11
+ 14.9530 109.7860 33.1230 C 0 0 0 0 0
12
+ 14.8400 110.5460 31.9460 C 0 0 0 0 0
13
+ 12.0960 108.9020 30.0730 C 0 0 0 0 0
14
+ 12.9350 109.5710 28.9540 C 0 0 0 0 0
15
+ 12.1550 109.8610 27.7330 N 0 0 0 0 0
16
+ 12.6070 109.5790 26.4460 C 0 0 0 0 0
17
+ 13.7230 109.0730 26.2810 O 0 0 0 0 0
18
+ 11.7400 109.8510 25.2950 C 0 0 0 0 0
19
+ 10.5320 110.5690 25.1160 C 0 0 0 0 0
20
+ 10.1890 110.4310 23.7640 C 0 0 0 0 0
21
+ 11.1050 109.6740 23.1410 C 0 0 0 0 0
22
+ 10.8140 109.4220 21.5150 S 0 0 0 0 0
23
+ 9.3790 110.3860 21.6430 C 0 0 0 0 0
24
+ 9.1470 110.8750 22.9270 C 0 0 0 0 0
25
+ 8.4310 110.6170 20.2140 Cl 0 0 0 0 0
26
+ 12.0380 109.3150 24.0480 N 0 0 0 0 0
27
+ 15.0030 112.0714 29.4734 H 0 0 0 0 0
28
+ 12.8793 111.6644 29.7572 H 0 0 0 0 0
29
+ 12.4720 107.4749 32.5787 H 0 0 0 0 0
30
+ 14.2016 108.1069 34.2714 H 0 0 0 0 0
31
+ 15.7050 110.0509 33.8662 H 0 0 0 0 0
32
+ 15.4886 111.4046 31.7722 H 0 0 0 0 0
33
+ 11.1062 109.3353 30.2164 H 0 0 0 0 0
34
+ 11.8183 107.8672 29.8727 H 0 0 0 0 0
35
+ 13.7139 108.9334 28.5359 H 0 0 0 0 0
36
+ 11.2360 110.2909 27.8383 H 0 0 0 0 0
37
+ 9.9795 111.1191 25.8777 H 0 0 0 0 0
38
+ 8.3037 111.4949 23.2314 H 0 0 0 0 0
39
+ 1 2 1 0 0 0
40
+ 2 3 1 0 0 0
41
+ 2 10 1 0 0 0
42
+ 3 4 4 0 0 0
43
+ 3 8 4 0 0 0
44
+ 4 5 4 0 0 0
45
+ 4 9 1 0 0 0
46
+ 5 6 4 0 0 0
47
+ 6 7 4 0 0 0
48
+ 7 8 4 0 0 0
49
+ 9 10 1 0 0 0
50
+ 10 11 1 0 0 0
51
+ 11 12 1 0 0 0
52
+ 12 13 2 0 0 0
53
+ 12 14 1 0 0 0
54
+ 14 15 4 0 0 0
55
+ 14 22 4 0 0 0
56
+ 15 16 4 0 0 0
57
+ 16 17 4 0 0 0
58
+ 16 20 4 0 0 0
59
+ 17 18 4 0 0 0
60
+ 17 22 4 0 0 0
61
+ 18 19 4 0 0 0
62
+ 19 20 4 0 0 0
63
+ 19 21 1 0 0 0
64
+ 1 23 1 0 0 0
65
+ 2 24 1 0 0 0
66
+ 5 25 1 0 0 0
67
+ 6 26 1 0 0 0
68
+ 7 27 1 0 0 0
69
+ 8 28 1 0 0 0
70
+ 9 29 1 0 0 0
71
+ 9 30 1 0 0 0
72
+ 10 31 1 0 0 0
73
+ 11 32 1 0 0 0
74
+ 15 33 1 0 0 0
75
+ 20 34 1 0 0 0
76
+ M END
77
+ $$$$
2gj4/2gj4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2gj4/2gj4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2l7u/2l7u_ligand.mol2 ADDED
@@ -0,0 +1,250 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:08 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2l7u_ligand
7
+ 117 117 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 11.3440 -10.6260 -6.6430 N.4 1 ASP 0.2391
14
+ 2 CA 10.1920 -11.5090 -6.7850 C.3 1 ASP 0.0764
15
+ 3 C 8.9190 -10.8260 -6.2920 C.2 1 ASP 0.2284
16
+ 4 O 7.9230 -10.7560 -7.0100 O.2 1 ASP -0.3906
17
+ 5 CB 10.4200 -12.8090 -6.0120 C.3 1 ASP 0.0607
18
+ 6 CG 9.2610 -13.7760 -6.1500 C.2 1 ASP 0.0425
19
+ 7 OD1 8.2820 -13.6420 -5.3870 O.co2 1 ASP -0.5686
20
+ 8 OD2 9.3310 -14.6670 -7.0230 O.co2 1 ASP -0.5686
21
+ 9 N 8.9630 -10.3250 -5.0630 N.am 1 GLU -0.2608
22
+ 10 CA 7.8120 -9.6480 -4.4720 C.3 1 GLU 0.1326
23
+ 11 C 8.1830 -8.2400 -4.0190 C.2 1 GLU 0.2041
24
+ 12 O 8.2090 -7.9460 -2.8240 O.2 1 GLU -0.3944
25
+ 13 CB 7.2730 -10.4520 -3.2870 C.3 1 GLU -0.0008
26
+ 14 CG 8.3600 -11.0030 -2.3790 C.3 1 GLU 0.0044
27
+ 15 CD 8.5070 -12.5080 -2.4880 C.2 1 GLU 0.0350
28
+ 16 OE1 7.4700 -13.2050 -2.4850 O.co2 1 GLU -0.5690
29
+ 17 OE2 9.6550 -12.9880 -2.5770 O.co2 1 GLU -0.5690
30
+ 18 N 8.4660 -7.3700 -4.9840 N.am 1 PHE -0.2619
31
+ 19 CA 8.8370 -5.9910 -4.6860 C.3 1 PHE 0.1404
32
+ 20 C 10.0980 -5.9410 -3.8280 C.2 1 PHE 0.2060
33
+ 21 O 10.7340 -6.9300 -3.7120 O.2 1 PHE -0.3942
34
+ 22 CB 7.6890 -5.2780 -3.9680 C.3 1 PHE 0.0214
35
+ 23 CG 7.1640 -4.0860 -4.7160 C.ar 1 PHE -0.0386
36
+ 24 CD1 8.0260 -3.0970 -5.1640 C.ar 1 PHE -0.0601
37
+ 25 CD2 5.8090 -3.9530 -4.9700 C.ar 1 PHE -0.0601
38
+ 26 CE1 7.5460 -1.9990 -5.8520 C.ar 1 PHE -0.0686
39
+ 27 CE2 5.3230 -2.8570 -5.6580 C.ar 1 PHE -0.0686
40
+ 28 CZ 6.1920 -1.8790 -6.0990 C.ar 1 PHE -0.0687
41
+ 29 N 10.3660 -4.8350 -3.3080 N.am 1 MCL -0.2636
42
+ 30 CA 11.5380 -4.6230 -2.4670 C.3 1 MCL 0.1310
43
+ 31 CB 11.4030 -3.2900 -1.7000 C.3 1 MCL -0.0122
44
+ 32 CG 11.6920 -2.1100 -2.6530 C.3 1 MCL -0.0440
45
+ 33 CD 13.1370 -1.6140 -2.4430 C.3 1 MCL -0.0123
46
+ 34 CE 13.3750 -0.3470 -3.2910 C.3 1 MCL -0.0321
47
+ 35 NZ 12.7560 0.8130 -2.6360 N.4 1 MCL 0.2407
48
+ 36 CX1 12.7870 2.0050 -3.5770 C.3 1 MCL 0.0272
49
+ 37 C1 14.2150 2.5770 -3.6360 C.3 1 MCL -0.0094
50
+ 38 CX2 11.7990 3.1270 -3.2080 C.2 1 MCL 0.0842
51
+ 39 O1 11.1270 3.6320 -4.4500 O.co2 1 MCL -0.5643
52
+ 40 O2 11.5877 3.5550 -2.0419 O.co2 1 MCL -0.5643
53
+ 41 C 11.6110 -5.7490 -1.4980 C.2 1 MCL 0.2039
54
+ 42 O 12.6380 -6.4200 -1.3770 O.2 1 MCL -0.3944
55
+ 43 N 10.5110 -5.9750 -0.7870 N.am 1 ALA -0.2640
56
+ 44 CA 10.4460 -7.0480 0.1970 C.3 1 ALA 0.1282
57
+ 45 C 10.8570 -8.3820 -0.4160 C.2 1 ALA 0.2037
58
+ 46 O 10.6990 -8.5990 -1.6180 O.2 1 ALA -0.3944
59
+ 47 CB 9.0440 -7.1430 0.7810 C.3 1 ALA -0.0244
60
+ 48 N 11.3860 -9.2720 0.4160 N.am 1 ASP -0.2622
61
+ 49 CA 11.8200 -10.5860 -0.0450 C.3 1 ASP 0.1423
62
+ 50 C 12.2180 -11.4720 1.1330 C.2 1 ASP 0.2051
63
+ 51 O 13.1740 -11.1740 1.8480 O.2 1 ASP -0.3943
64
+ 52 CB 12.9950 -10.4470 -1.0140 C.3 1 ASP 0.0406
65
+ 53 CG 13.4210 -11.7790 -1.6030 C.2 1 ASP 0.0393
66
+ 54 OD1 14.2230 -12.4830 -0.9560 O.co2 1 ASP -0.5688
67
+ 55 OD2 12.9510 -12.1160 -2.7100 O.co2 1 ASP -0.5688
68
+ 56 N 11.4770 -12.5580 1.3260 N.am 1 GLU -0.2693
69
+ 57 CA 11.7520 -13.4850 2.4180 C.3 1 GLU 0.0959
70
+ 58 C 12.1390 -14.8590 1.8810 C.2 1 GLU 0.0602
71
+ 59 O 12.9290 -14.9710 0.9450 O.co2 1 GLU -0.5666
72
+ 60 CB 10.5310 -13.6070 3.3320 C.3 1 GLU -0.0064
73
+ 61 CG 9.2860 -14.1100 2.6210 C.3 1 GLU 0.0038
74
+ 62 CD 9.2400 -15.6220 2.5270 C.2 1 GLU 0.0350
75
+ 63 OE1 9.5210 -16.2890 3.5460 O.co2 1 GLU -0.5690
76
+ 64 OE2 8.9230 -16.1410 1.4360 O.co2 1 GLU -0.5690
77
+ 65 H 11.1769 -9.7647 -7.1633 H 1 ASP 0.2016
78
+ 66 H 11.4835 -10.4071 -5.6566 H 1 ASP 0.2016
79
+ 67 H 12.1744 -11.0908 -7.0101 H 1 ASP 0.2016
80
+ 68 H 10.0720 -11.7410 -7.8432 H 1 ASP 0.1117
81
+ 69 H 10.5259 -12.5589 -4.9564 H 1 ASP 0.0512
82
+ 70 H 11.3100 -13.2902 -6.4175 H 1 ASP 0.0512
83
+ 71 H 9.8211 -10.4152 -4.5189 H 1 GLU 0.1885
84
+ 72 H 7.0360 -9.5729 -5.2338 H 1 GLU 0.0801
85
+ 73 H 6.7242 -11.3022 -3.6921 H 1 GLU 0.0330
86
+ 74 H 6.6582 -9.7794 -2.6890 H 1 GLU 0.0330
87
+ 75 H 8.0878 -10.7672 -1.3502 H 1 GLU 0.0433
88
+ 76 H 9.3061 -10.5520 -2.6782 H 1 GLU 0.0433
89
+ 77 H 8.4226 -7.6744 -5.9566 H 1 PHE 0.1885
90
+ 78 H 9.0400 -5.4822 -5.6283 H 1 PHE 0.0823
91
+ 79 H 8.0712 -4.9224 -3.0111 H 1 PHE 0.0474
92
+ 80 H 6.8701 -5.9908 -3.8706 H 1 PHE 0.0474
93
+ 81 H 9.0951 -3.1866 -4.9712 H 1 PHE 0.0557
94
+ 82 H 5.1179 -4.7214 -4.6234 H 1 PHE 0.0557
95
+ 83 H 8.2346 -1.2287 -6.1993 H 1 PHE 0.0599
96
+ 84 H 4.2544 -2.7649 -5.8522 H 1 PHE 0.0599
97
+ 85 H 5.8105 -1.0137 -6.6411 H 1 PHE 0.0559
98
+ 86 H 9.7387 -4.0492 -3.4795 H 1 MCL 0.1883
99
+ 87 H 12.4393 -4.5812 -3.0786 H 1 MCL 0.0800
100
+ 88 H 12.1171 -3.2729 -0.8767 H 1 MCL 0.0312
101
+ 89 H 10.3896 -3.1990 -1.3091 H 1 MCL 0.0312
102
+ 90 H 10.9969 -1.2972 -2.4427 H 1 MCL 0.0269
103
+ 91 H 11.5698 -2.4404 -3.6845 H 1 MCL 0.0269
104
+ 92 H 13.8361 -2.3923 -2.7489 H 1 MCL 0.0317
105
+ 93 H 13.2911 -1.3801 -1.3896 H 1 MCL 0.0317
106
+ 94 H 12.9306 -0.4841 -4.2768 H 1 MCL 0.0814
107
+ 95 H 14.4469 -0.1756 -3.3903 H 1 MCL 0.0814
108
+ 96 H 13.2728 1.0383 -1.7860 H 1 MCL 0.2030
109
+ 97 H 11.7886 0.5927 -2.3993 H 1 MCL 0.2030
110
+ 98 H 12.4718 1.6307 -4.5510 H 1 MCL 0.1022
111
+ 99 H 14.5198 2.8934 -2.6385 H 1 MCL 0.0303
112
+ 100 H 14.8979 1.8091 -3.9995 H 1 MCL 0.0303
113
+ 101 H 14.2349 3.4321 -4.3117 H 1 MCL 0.0303
114
+ 102 O3 11.6429 -15.8929 2.4031 O.co2 1 GLU -0.5666
115
+ 103 H 9.6931 -5.3835 -0.9335 H 1 ALA 0.1883
116
+ 104 H 11.1475 -6.8156 0.9983 H 1 ALA 0.0797
117
+ 105 H 8.7883 -6.1999 1.2639 H 1 ALA 0.0277
118
+ 106 H 8.3319 -7.3482 -0.0184 H 1 ALA 0.0277
119
+ 107 H 9.0111 -7.9488 1.5143 H 1 ALA 0.0277
120
+ 108 H 11.4913 -9.0307 1.4014 H 1 ASP 0.1884
121
+ 109 H 10.9844 -11.0560 -0.5636 H 1 ASP 0.0819
122
+ 110 H 13.8405 -10.0370 -0.4616 H 1 ASP 0.0478
123
+ 111 H 12.6809 -9.8011 -1.8339 H 1 ASP 0.0478
124
+ 112 H 10.6977 -12.7478 0.6958 H 1 GLU 0.1875
125
+ 113 H 12.5895 -13.0906 2.9934 H 1 GLU 0.0727
126
+ 114 H 10.3086 -12.6109 3.7146 H 1 GLU 0.0323
127
+ 115 H 10.7767 -14.3292 4.1106 H 1 GLU 0.0323
128
+ 116 H 9.2943 -13.7108 1.6068 H 1 GLU 0.0432
129
+ 117 H 8.4176 -13.7827 3.1928 H 1 GLU 0.0432
130
+ @<TRIPOS>BOND
131
+ 1 1 2 1
132
+ 2 2 3 1
133
+ 3 2 5 1
134
+ 4 3 4 2
135
+ 5 3 9 am
136
+ 6 5 6 1
137
+ 7 6 7 ar
138
+ 8 6 8 ar
139
+ 9 9 10 1
140
+ 10 10 11 1
141
+ 11 10 13 1
142
+ 12 11 12 2
143
+ 13 11 18 am
144
+ 14 13 14 1
145
+ 15 14 15 1
146
+ 16 15 16 ar
147
+ 17 15 17 ar
148
+ 18 18 19 1
149
+ 19 19 20 1
150
+ 20 19 22 1
151
+ 21 20 21 2
152
+ 22 20 29 am
153
+ 23 22 23 1
154
+ 24 23 24 ar
155
+ 25 23 25 ar
156
+ 26 24 26 ar
157
+ 27 25 27 ar
158
+ 28 26 28 ar
159
+ 29 27 28 ar
160
+ 30 29 30 1
161
+ 31 30 31 1
162
+ 32 30 41 1
163
+ 33 31 32 1
164
+ 34 32 33 1
165
+ 35 33 34 1
166
+ 36 34 35 1
167
+ 37 35 36 1
168
+ 38 36 37 1
169
+ 39 36 38 1
170
+ 40 38 39 ar
171
+ 41 38 40 ar
172
+ 42 41 42 2
173
+ 43 41 43 am
174
+ 44 43 44 1
175
+ 45 44 45 1
176
+ 46 44 47 1
177
+ 47 45 46 2
178
+ 48 45 48 am
179
+ 49 48 49 1
180
+ 50 49 50 1
181
+ 51 49 52 1
182
+ 52 50 51 2
183
+ 53 50 56 am
184
+ 54 52 53 1
185
+ 55 53 54 ar
186
+ 56 53 55 ar
187
+ 57 56 57 1
188
+ 58 57 58 1
189
+ 59 57 60 1
190
+ 60 58 59 ar
191
+ 61 60 61 1
192
+ 62 61 62 1
193
+ 63 62 63 ar
194
+ 64 62 64 ar
195
+ 65 1 65 1
196
+ 66 1 66 1
197
+ 67 1 67 1
198
+ 68 2 68 1
199
+ 69 5 69 1
200
+ 70 5 70 1
201
+ 71 9 71 1
202
+ 72 10 72 1
203
+ 73 13 73 1
204
+ 74 13 74 1
205
+ 75 14 75 1
206
+ 76 14 76 1
207
+ 77 18 77 1
208
+ 78 19 78 1
209
+ 79 22 79 1
210
+ 80 22 80 1
211
+ 81 24 81 1
212
+ 82 25 82 1
213
+ 83 26 83 1
214
+ 84 27 84 1
215
+ 85 28 85 1
216
+ 86 29 86 1
217
+ 87 30 87 1
218
+ 88 31 88 1
219
+ 89 31 89 1
220
+ 90 32 90 1
221
+ 91 32 91 1
222
+ 92 33 92 1
223
+ 93 33 93 1
224
+ 94 34 94 1
225
+ 95 34 95 1
226
+ 96 35 96 1
227
+ 97 35 97 1
228
+ 98 36 98 1
229
+ 99 37 99 1
230
+ 100 37 100 1
231
+ 101 37 101 1
232
+ 102 58 102 ar
233
+ 103 43 103 1
234
+ 104 44 104 1
235
+ 105 47 105 1
236
+ 106 47 106 1
237
+ 107 47 107 1
238
+ 108 48 108 1
239
+ 109 49 109 1
240
+ 110 52 110 1
241
+ 111 52 111 1
242
+ 112 56 112 1
243
+ 113 57 113 1
244
+ 114 60 114 1
245
+ 115 60 115 1
246
+ 116 61 116 1
247
+ 117 61 117 1
248
+ @<TRIPOS>SUBSTRUCTURE
249
+ 1 ASP 1
250
+
2l7u/2l7u_ligand.sdf ADDED
@@ -0,0 +1,252 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2l7u_ligand
2
+ -I-interpret-
3
+
4
+ 123123 0 0 0 0 0 0 0 0999 V2000
5
+ 11.3440 -10.6260 -6.6430 N 0 3 0 0 0
6
+ 10.1920 -11.5090 -6.7850 C 0 0 0 0 0
7
+ 8.9190 -10.8260 -6.2920 C 0 0 0 0 0
8
+ 7.9230 -10.7560 -7.0100 O 0 0 0 0 0
9
+ 10.4200 -12.8090 -6.0120 C 0 0 0 0 0
10
+ 9.2610 -13.7760 -6.1500 C 0 0 0 0 0
11
+ 8.2820 -13.6420 -5.3870 O 0 0 0 0 0
12
+ 9.3310 -14.6670 -7.0230 O 0 0 0 0 0
13
+ 8.9630 -10.3250 -5.0630 N 0 0 0 0 0
14
+ 7.8120 -9.6480 -4.4720 C 0 0 0 0 0
15
+ 8.1830 -8.2400 -4.0190 C 0 0 0 0 0
16
+ 8.2090 -7.9460 -2.8240 O 0 0 0 0 0
17
+ 7.2730 -10.4520 -3.2870 C 0 0 0 0 0
18
+ 8.3600 -11.0030 -2.3790 C 0 0 0 0 0
19
+ 8.5070 -12.5080 -2.4880 C 0 0 0 0 0
20
+ 7.4700 -13.2050 -2.4850 O 0 0 0 0 0
21
+ 9.6550 -12.9880 -2.5770 O 0 0 0 0 0
22
+ 8.4660 -7.3700 -4.9840 N 0 0 0 0 0
23
+ 8.8370 -5.9910 -4.6860 C 0 0 0 0 0
24
+ 10.0980 -5.9410 -3.8280 C 0 0 0 0 0
25
+ 10.7340 -6.9300 -3.7120 O 0 0 0 0 0
26
+ 7.6890 -5.2780 -3.9680 C 0 0 0 0 0
27
+ 7.1640 -4.0860 -4.7160 C 0 0 0 0 0
28
+ 8.0260 -3.0970 -5.1640 C 0 0 0 0 0
29
+ 5.8090 -3.9530 -4.9700 C 0 0 0 0 0
30
+ 7.5460 -1.9990 -5.8520 C 0 0 0 0 0
31
+ 5.3230 -2.8570 -5.6580 C 0 0 0 0 0
32
+ 6.1920 -1.8790 -6.0990 C 0 0 0 0 0
33
+ 10.3660 -4.8350 -3.3080 N 0 0 0 0 0
34
+ 11.5380 -4.6230 -2.4670 C 0 0 0 0 0
35
+ 11.4030 -3.2900 -1.7000 C 0 0 0 0 0
36
+ 11.6920 -2.1100 -2.6530 C 0 0 0 0 0
37
+ 13.1370 -1.6140 -2.4430 C 0 0 0 0 0
38
+ 13.3750 -0.3470 -3.2910 C 0 0 0 0 0
39
+ 12.7560 0.8130 -2.6360 N 0 3 0 0 0
40
+ 12.7870 2.0050 -3.5770 C 0 0 0 0 0
41
+ 14.2150 2.5770 -3.6360 C 0 0 0 0 0
42
+ 11.7990 3.1270 -3.2080 C 0 0 0 0 0
43
+ 11.1270 3.6320 -4.4500 O 0 0 0 0 0
44
+ 11.5877 3.5550 -2.0419 O 0 0 0 0 0
45
+ 11.6110 -5.7490 -1.4980 C 0 0 0 0 0
46
+ 12.6380 -6.4200 -1.3770 O 0 0 0 0 0
47
+ 10.5110 -5.9750 -0.7870 N 0 0 0 0 0
48
+ 10.4460 -7.0480 0.1970 C 0 0 0 0 0
49
+ 10.8570 -8.3820 -0.4160 C 0 0 0 0 0
50
+ 10.6990 -8.5990 -1.6180 O 0 0 0 0 0
51
+ 9.0440 -7.1430 0.7810 C 0 0 0 0 0
52
+ 11.3860 -9.2720 0.4160 N 0 0 0 0 0
53
+ 11.8200 -10.5860 -0.0450 C 0 0 0 0 0
54
+ 12.2180 -11.4720 1.1330 C 0 0 0 0 0
55
+ 13.1740 -11.1740 1.8480 O 0 0 0 0 0
56
+ 12.9950 -10.4470 -1.0140 C 0 0 0 0 0
57
+ 13.4210 -11.7790 -1.6030 C 0 0 0 0 0
58
+ 14.2230 -12.4830 -0.9560 O 0 0 0 0 0
59
+ 12.9510 -12.1160 -2.7100 O 0 0 0 0 0
60
+ 11.4770 -12.5580 1.3260 N 0 0 0 0 0
61
+ 11.7520 -13.4850 2.4180 C 0 0 0 0 0
62
+ 12.1390 -14.8590 1.8810 C 0 0 0 0 0
63
+ 12.9290 -14.9710 0.9450 O 0 0 0 0 0
64
+ 10.5310 -13.6070 3.3320 C 0 0 0 0 0
65
+ 9.2860 -14.1100 2.6210 C 0 0 0 0 0
66
+ 9.2400 -15.6220 2.5270 C 0 0 0 0 0
67
+ 9.5210 -16.2890 3.5460 O 0 0 0 0 0
68
+ 8.9230 -16.1410 1.4360 O 0 0 0 0 0
69
+ 11.6429 -15.8929 2.4031 O 0 0 0 0 0
70
+ 11.1769 -9.7647 -7.1633 H 0 0 0 0 0
71
+ 11.4835 -10.4071 -5.6566 H 0 0 0 0 0
72
+ 12.1744 -11.0908 -7.0101 H 0 0 0 0 0
73
+ 10.0720 -11.7410 -7.8432 H 0 0 0 0 0
74
+ 10.5259 -12.5589 -4.9564 H 0 0 0 0 0
75
+ 11.3100 -13.2902 -6.4175 H 0 0 0 0 0
76
+ 10.1643 -14.5880 -7.4932 H 0 0 0 0 0
77
+ 9.8211 -10.4152 -4.5189 H 0 0 0 0 0
78
+ 7.0360 -9.5729 -5.2338 H 0 0 0 0 0
79
+ 6.7242 -11.3022 -3.6921 H 0 0 0 0 0
80
+ 6.6582 -9.7794 -2.6890 H 0 0 0 0 0
81
+ 8.0878 -10.7672 -1.3502 H 0 0 0 0 0
82
+ 9.3061 -10.5520 -2.6782 H 0 0 0 0 0
83
+ 6.7022 -12.6339 -2.4084 H 0 0 0 0 0
84
+ 8.4226 -7.6744 -5.9566 H 0 0 0 0 0
85
+ 9.0400 -5.4822 -5.6283 H 0 0 0 0 0
86
+ 8.0712 -4.9224 -3.0111 H 0 0 0 0 0
87
+ 6.8701 -5.9908 -3.8706 H 0 0 0 0 0
88
+ 9.0951 -3.1866 -4.9712 H 0 0 0 0 0
89
+ 5.1179 -4.7214 -4.6234 H 0 0 0 0 0
90
+ 8.2346 -1.2287 -6.1993 H 0 0 0 0 0
91
+ 4.2544 -2.7649 -5.8522 H 0 0 0 0 0
92
+ 5.8105 -1.0137 -6.6411 H 0 0 0 0 0
93
+ 9.7387 -4.0492 -3.4795 H 0 0 0 0 0
94
+ 12.4393 -4.5812 -3.0786 H 0 0 0 0 0
95
+ 12.1171 -3.2729 -0.8767 H 0 0 0 0 0
96
+ 10.3896 -3.1990 -1.3091 H 0 0 0 0 0
97
+ 10.9969 -1.2972 -2.4427 H 0 0 0 0 0
98
+ 11.5698 -2.4404 -3.6845 H 0 0 0 0 0
99
+ 13.8361 -2.3923 -2.7489 H 0 0 0 0 0
100
+ 13.2911 -1.3801 -1.3896 H 0 0 0 0 0
101
+ 12.9306 -0.4841 -4.2768 H 0 0 0 0 0
102
+ 14.4469 -0.1756 -3.3903 H 0 0 0 0 0
103
+ 13.2728 1.0383 -1.7860 H 0 0 0 0 0
104
+ 11.7886 0.5927 -2.3993 H 0 0 0 0 0
105
+ 12.4718 1.6307 -4.5510 H 0 0 0 0 0
106
+ 14.5198 2.8934 -2.6385 H 0 0 0 0 0
107
+ 14.8979 1.8091 -3.9995 H 0 0 0 0 0
108
+ 14.2349 3.4321 -4.3117 H 0 0 0 0 0
109
+ 11.4566 3.1475 -5.2104 H 0 0 0 0 0
110
+ 9.6931 -5.3835 -0.9335 H 0 0 0 0 0
111
+ 11.1475 -6.8156 0.9983 H 0 0 0 0 0
112
+ 8.7883 -6.1999 1.2639 H 0 0 0 0 0
113
+ 8.3319 -7.3482 -0.0184 H 0 0 0 0 0
114
+ 9.0111 -7.9488 1.5143 H 0 0 0 0 0
115
+ 11.4913 -9.0307 1.4014 H 0 0 0 0 0
116
+ 10.9844 -11.0560 -0.5636 H 0 0 0 0 0
117
+ 13.8405 -10.0370 -0.4616 H 0 0 0 0 0
118
+ 12.6809 -9.8011 -1.8339 H 0 0 0 0 0
119
+ 12.3586 -11.4303 -3.0270 H 0 0 0 0 0
120
+ 10.6977 -12.7478 0.6958 H 0 0 0 0 0
121
+ 12.5895 -13.0906 2.9934 H 0 0 0 0 0
122
+ 10.3086 -12.6109 3.7146 H 0 0 0 0 0
123
+ 10.7767 -14.3292 4.1106 H 0 0 0 0 0
124
+ 9.2943 -13.7108 1.6068 H 0 0 0 0 0
125
+ 8.4176 -13.7827 3.1928 H 0 0 0 0 0
126
+ 9.7341 -15.6935 4.2682 H 0 0 0 0 0
127
+ 11.0509 -15.6382 3.1146 H 0 0 0 0 0
128
+ 1 2 1 0 0 0
129
+ 2 3 1 0 0 0
130
+ 2 5 1 0 0 0
131
+ 3 4 2 0 0 0
132
+ 3 9 1 0 0 0
133
+ 5 6 1 0 0 0
134
+ 6 7 2 0 0 0
135
+ 6 8 1 0 0 0
136
+ 9 10 1 0 0 0
137
+ 10 11 1 0 0 0
138
+ 10 13 1 0 0 0
139
+ 11 12 2 0 0 0
140
+ 11 18 1 0 0 0
141
+ 13 14 1 0 0 0
142
+ 14 15 1 0 0 0
143
+ 15 16 1 0 0 0
144
+ 15 17 2 0 0 0
145
+ 18 19 1 0 0 0
146
+ 19 20 1 0 0 0
147
+ 19 22 1 0 0 0
148
+ 20 21 2 0 0 0
149
+ 20 29 1 0 0 0
150
+ 22 23 1 0 0 0
151
+ 23 24 4 0 0 0
152
+ 23 25 4 0 0 0
153
+ 24 26 4 0 0 0
154
+ 25 27 4 0 0 0
155
+ 26 28 4 0 0 0
156
+ 27 28 4 0 0 0
157
+ 29 30 1 0 0 0
158
+ 30 31 1 0 0 0
159
+ 30 41 1 0 0 0
160
+ 31 32 1 0 0 0
161
+ 32 33 1 0 0 0
162
+ 33 34 1 0 0 0
163
+ 34 35 1 0 0 0
164
+ 35 36 1 0 0 0
165
+ 36 37 1 0 0 0
166
+ 36 38 1 0 0 0
167
+ 38 39 1 0 0 0
168
+ 38 40 2 0 0 0
169
+ 41 42 2 0 0 0
170
+ 41 43 1 0 0 0
171
+ 43 44 1 0 0 0
172
+ 44 45 1 0 0 0
173
+ 44 47 1 0 0 0
174
+ 45 46 2 0 0 0
175
+ 45 48 1 0 0 0
176
+ 48 49 1 0 0 0
177
+ 49 50 1 0 0 0
178
+ 49 52 1 0 0 0
179
+ 50 51 2 0 0 0
180
+ 50 56 1 0 0 0
181
+ 52 53 1 0 0 0
182
+ 53 54 2 0 0 0
183
+ 53 55 1 0 0 0
184
+ 56 57 1 0 0 0
185
+ 57 58 1 0 0 0
186
+ 57 60 1 0 0 0
187
+ 58 59 2 0 0 0
188
+ 60 61 1 0 0 0
189
+ 61 62 1 0 0 0
190
+ 62 63 1 0 0 0
191
+ 62 64 2 0 0 0
192
+ 58 65 1 0 0 0
193
+ 1 66 1 0 0 0
194
+ 1 67 1 0 0 0
195
+ 1 68 1 0 0 0
196
+ 2 69 1 0 0 0
197
+ 5 70 1 0 0 0
198
+ 5 71 1 0 0 0
199
+ 8 72 1 0 0 0
200
+ 9 73 1 0 0 0
201
+ 10 74 1 0 0 0
202
+ 13 75 1 0 0 0
203
+ 13 76 1 0 0 0
204
+ 14 77 1 0 0 0
205
+ 14 78 1 0 0 0
206
+ 16 79 1 0 0 0
207
+ 18 80 1 0 0 0
208
+ 19 81 1 0 0 0
209
+ 22 82 1 0 0 0
210
+ 22 83 1 0 0 0
211
+ 24 84 1 0 0 0
212
+ 25 85 1 0 0 0
213
+ 26 86 1 0 0 0
214
+ 27 87 1 0 0 0
215
+ 28 88 1 0 0 0
216
+ 29 89 1 0 0 0
217
+ 30 90 1 0 0 0
218
+ 31 91 1 0 0 0
219
+ 31 92 1 0 0 0
220
+ 32 93 1 0 0 0
221
+ 32 94 1 0 0 0
222
+ 33 95 1 0 0 0
223
+ 33 96 1 0 0 0
224
+ 34 97 1 0 0 0
225
+ 34 98 1 0 0 0
226
+ 35 99 1 0 0 0
227
+ 35100 1 0 0 0
228
+ 36101 1 0 0 0
229
+ 37102 1 0 0 0
230
+ 37103 1 0 0 0
231
+ 37104 1 0 0 0
232
+ 39105 1 0 0 0
233
+ 43106 1 0 0 0
234
+ 44107 1 0 0 0
235
+ 47108 1 0 0 0
236
+ 47109 1 0 0 0
237
+ 47110 1 0 0 0
238
+ 48111 1 0 0 0
239
+ 49112 1 0 0 0
240
+ 52113 1 0 0 0
241
+ 52114 1 0 0 0
242
+ 55115 1 0 0 0
243
+ 56116 1 0 0 0
244
+ 57117 1 0 0 0
245
+ 60118 1 0 0 0
246
+ 60119 1 0 0 0
247
+ 61120 1 0 0 0
248
+ 61121 1 0 0 0
249
+ 63122 1 0 0 0
250
+ 65123 1 0 0 0
251
+ M END
252
+ $$$$
2l7u/2l7u_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,815 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C GLY A 1 14.415 -2.564 3.134 1.00 55.67 C
2
+ ATOM 2 CA GLY A 1 15.460 -1.472 2.998 1.00 54.46 C
3
+ ATOM 3 N GLY A 1 16.005 -1.365 1.655 1.00 53.35 N
4
+ ATOM 4 O GLY A 1 13.727 -2.896 2.167 1.00 51.98 O
5
+ ATOM 5 C SER A 2 12.298 -4.396 4.309 1.00 73.28 C
6
+ ATOM 6 CA SER A 2 13.761 -4.788 4.129 1.00 72.21 C
7
+ ATOM 7 CB SER A 2 14.226 -5.615 5.329 1.00 66.05 C
8
+ ATOM 8 N SER A 2 14.607 -3.611 3.960 1.00 71.59 N
9
+ ATOM 9 O SER A 2 11.997 -3.341 4.872 1.00 70.29 O
10
+ ATOM 10 OG SER A 2 14.211 -4.836 6.513 1.00 60.32 O
11
+ ATOM 11 C ALA A 3 9.412 -5.072 4.990 1.00 82.56 C
12
+ ATOM 12 CA ALA A 3 9.933 -4.709 3.602 1.00 82.17 C
13
+ ATOM 13 CB ALA A 3 9.183 -5.500 2.533 1.00 79.67 C
14
+ ATOM 14 N ALA A 3 11.370 -4.951 3.501 1.00 81.28 N
15
+ ATOM 15 O ALA A 3 9.848 -6.061 5.585 1.00 80.74 O
16
+ ATOM 16 C GLN A 4 6.874 -5.479 6.557 1.00 88.80 C
17
+ ATOM 17 CA GLN A 4 8.059 -4.554 6.817 1.00 88.17 C
18
+ ATOM 18 CB GLN A 4 7.584 -3.272 7.504 1.00 86.01 C
19
+ ATOM 19 CD GLN A 4 6.652 -2.208 9.602 1.00 72.16 C
20
+ ATOM 20 CG GLN A 4 6.968 -3.502 8.876 1.00 77.18 C
21
+ ATOM 21 N GLN A 4 8.764 -4.241 5.578 1.00 87.62 N
22
+ ATOM 22 NE2 GLN A 4 5.942 -2.313 10.720 1.00 63.37 N
23
+ ATOM 23 O GLN A 4 6.071 -5.230 5.656 1.00 87.90 O
24
+ ATOM 24 OE1 GLN A 4 7.044 -1.122 9.162 1.00 69.66 O
25
+ ATOM 25 C ASN A 5 4.442 -7.061 7.944 1.00 88.97 C
26
+ ATOM 26 CA ASN A 5 5.683 -7.540 7.197 1.00 88.95 C
27
+ ATOM 27 CB ASN A 5 6.081 -8.939 7.670 1.00 86.94 C
28
+ ATOM 28 CG ASN A 5 7.165 -9.560 6.811 1.00 80.62 C
29
+ ATOM 29 N ASN A 5 6.796 -6.609 7.354 1.00 88.39 N
30
+ ATOM 30 ND2 ASN A 5 8.124 -10.218 7.451 1.00 76.66 N
31
+ ATOM 31 O ASN A 5 4.515 -6.733 9.130 1.00 87.58 O
32
+ ATOM 32 OD1 ASN A 5 7.140 -9.448 5.582 1.00 76.60 O
33
+ ATOM 33 C ILE A 6 1.086 -7.717 7.560 1.00 89.35 C
34
+ ATOM 34 CA ILE A 6 2.132 -6.628 7.791 1.00 89.64 C
35
+ ATOM 35 CB ILE A 6 1.653 -5.288 7.192 1.00 88.35 C
36
+ ATOM 36 CD1 ILE A 6 2.927 -3.811 8.854 1.00 75.81 C
37
+ ATOM 37 CG1 ILE A 6 2.713 -4.201 7.397 1.00 79.85 C
38
+ ATOM 38 CG2 ILE A 6 0.313 -4.869 7.807 1.00 78.35 C
39
+ ATOM 39 N ILE A 6 3.410 -7.042 7.219 1.00 89.68 N
40
+ ATOM 40 O ILE A 6 0.931 -8.208 6.440 1.00 88.08 O
41
+ ATOM 41 C THR A 7 -2.010 -8.220 8.618 1.00 88.16 C
42
+ ATOM 42 CA THR A 7 -0.698 -8.990 8.493 1.00 88.36 C
43
+ ATOM 43 CB THR A 7 -0.638 -10.088 9.571 1.00 86.28 C
44
+ ATOM 44 CG2 THR A 7 -1.795 -11.071 9.420 1.00 74.14 C
45
+ ATOM 45 N THR A 7 0.443 -8.088 8.594 1.00 88.47 N
46
+ ATOM 46 O THR A 7 -2.201 -7.459 9.569 1.00 86.55 O
47
+ ATOM 47 OG1 THR A 7 0.599 -10.801 9.451 1.00 76.84 O
48
+ ATOM 48 C ALA A 8 -5.285 -8.602 7.490 1.00 86.01 C
49
+ ATOM 49 CA ALA A 8 -4.118 -7.626 7.609 1.00 86.84 C
50
+ ATOM 50 CB ALA A 8 -4.147 -6.625 6.457 1.00 85.44 C
51
+ ATOM 51 N ALA A 8 -2.842 -8.335 7.636 1.00 86.95 N
52
+ ATOM 52 O ALA A 8 -5.187 -9.615 6.794 1.00 84.15 O
53
+ ATOM 53 C ARG A 9 -8.443 -8.641 7.022 1.00 84.93 C
54
+ ATOM 54 CA ARG A 9 -7.485 -9.115 8.108 1.00 84.97 C
55
+ ATOM 55 CB ARG A 9 -8.184 -9.096 9.469 1.00 82.56 C
56
+ ATOM 56 CD ARG A 9 -9.928 -10.094 10.988 1.00 72.62 C
57
+ ATOM 57 CG ARG A 9 -9.323 -10.095 9.591 1.00 75.32 C
58
+ ATOM 58 CZ ARG A 9 -11.828 -11.154 12.163 1.00 64.14 C
59
+ ATOM 59 N ARG A 9 -6.279 -8.293 8.139 1.00 85.06 N
60
+ ATOM 60 NE ARG A 9 -11.072 -10.997 11.080 1.00 64.62 N
61
+ ATOM 61 NH1 ARG A 9 -11.574 -10.469 13.273 1.00 50.35 N
62
+ ATOM 62 NH2 ARG A 9 -12.845 -12.002 12.138 1.00 46.65 N
63
+ ATOM 63 O ARG A 9 -8.683 -7.440 6.879 1.00 83.36 O
64
+ ATOM 64 C ILE A 10 -11.189 -8.407 5.901 1.00 83.59 C
65
+ ATOM 65 CA ILE A 10 -10.038 -9.227 5.322 1.00 83.57 C
66
+ ATOM 66 CB ILE A 10 -10.581 -10.484 4.607 1.00 81.56 C
67
+ ATOM 67 CD1 ILE A 10 -11.467 -11.296 2.344 1.00 70.24 C
68
+ ATOM 68 CG1 ILE A 10 -11.191 -10.106 3.253 1.00 72.36 C
69
+ ATOM 69 CG2 ILE A 10 -11.605 -11.206 5.487 1.00 71.67 C
70
+ ATOM 70 N ILE A 10 -9.102 -9.580 6.384 1.00 83.50 N
71
+ ATOM 71 O ILE A 10 -11.740 -8.753 6.948 1.00 82.20 O
72
+ ATOM 72 C GLY A 11 -12.223 -5.345 6.552 1.00 82.57 C
73
+ ATOM 73 CA GLY A 11 -12.615 -6.446 5.584 1.00 82.26 C
74
+ ATOM 74 N GLY A 11 -11.493 -7.275 5.176 1.00 82.30 N
75
+ ATOM 75 O GLY A 11 -13.010 -4.432 6.813 1.00 81.68 O
76
+ ATOM 76 C GLU A 12 -9.809 -3.333 7.486 1.00 86.14 C
77
+ ATOM 77 CA GLU A 12 -10.611 -4.446 8.154 1.00 85.56 C
78
+ ATOM 78 CB GLU A 12 -9.776 -5.109 9.253 1.00 84.07 C
79
+ ATOM 79 CD GLU A 12 -11.576 -5.340 11.031 1.00 77.34 C
80
+ ATOM 80 CG GLU A 12 -10.570 -6.054 10.143 1.00 79.46 C
81
+ ATOM 81 N GLU A 12 -11.053 -5.438 7.178 1.00 85.45 N
82
+ ATOM 82 O GLU A 12 -9.221 -3.537 6.420 1.00 85.55 O
83
+ ATOM 83 OE1 GLU A 12 -11.297 -4.200 11.470 1.00 73.74 O
84
+ ATOM 84 OE2 GLU A 12 -12.652 -5.923 11.291 1.00 70.62 O
85
+ ATOM 85 C PRO A 13 -7.542 -1.270 7.744 1.00 87.93 C
86
+ ATOM 86 CA PRO A 13 -9.040 -1.089 7.515 1.00 87.55 C
87
+ ATOM 87 CB PRO A 13 -9.561 0.147 8.252 1.00 86.19 C
88
+ ATOM 88 CD PRO A 13 -10.573 -1.759 9.372 1.00 82.90 C
89
+ ATOM 89 CG PRO A 13 -10.044 -0.369 9.569 1.00 83.49 C
90
+ ATOM 90 N PRO A 13 -9.835 -2.181 8.084 1.00 87.10 N
91
+ ATOM 91 O PRO A 13 -7.135 -1.931 8.702 1.00 87.23 O
92
+ ATOM 92 C LEU A 14 -4.714 0.585 6.584 1.00 89.36 C
93
+ ATOM 93 CA LEU A 14 -5.324 -0.765 6.943 1.00 89.39 C
94
+ ATOM 94 CB LEU A 14 -4.780 -1.849 6.008 1.00 88.45 C
95
+ ATOM 95 CD1 LEU A 14 -2.746 -2.500 7.323 1.00 81.83 C
96
+ ATOM 96 CD2 LEU A 14 -2.851 -2.972 4.861 1.00 82.30 C
97
+ ATOM 97 CG LEU A 14 -3.259 -2.012 5.973 1.00 85.69 C
98
+ ATOM 98 N LEU A 14 -6.780 -0.713 6.872 1.00 89.22 N
99
+ ATOM 99 O LEU A 14 -5.139 1.227 5.620 1.00 88.39 O
100
+ ATOM 100 C VAL A 15 -1.535 1.954 7.054 1.00 89.47 C
101
+ ATOM 101 CA VAL A 15 -3.030 2.250 7.158 1.00 89.49 C
102
+ ATOM 102 CB VAL A 15 -3.288 3.313 8.249 1.00 87.83 C
103
+ ATOM 103 CG1 VAL A 15 -2.473 4.576 7.975 1.00 78.46 C
104
+ ATOM 104 CG2 VAL A 15 -4.777 3.642 8.331 1.00 78.46 C
105
+ ATOM 105 N VAL A 15 -3.760 1.016 7.429 1.00 89.51 N
106
+ ATOM 106 O VAL A 15 -0.953 1.343 7.952 1.00 88.28 O
107
+ ATOM 107 C LEU A 16 1.175 3.466 5.698 1.00 89.20 C
108
+ ATOM 108 CA LEU A 16 0.497 2.101 5.746 1.00 89.87 C
109
+ ATOM 109 CB LEU A 16 0.766 1.339 4.445 1.00 89.24 C
110
+ ATOM 110 CD1 LEU A 16 0.356 -0.609 2.922 1.00 85.75 C
111
+ ATOM 111 CD2 LEU A 16 0.522 -0.970 5.399 1.00 85.97 C
112
+ ATOM 112 CG LEU A 16 0.073 -0.016 4.298 1.00 88.16 C
113
+ ATOM 113 N LEU A 16 -0.937 2.240 5.970 1.00 89.84 N
114
+ ATOM 114 O LEU A 16 0.770 4.337 4.923 1.00 87.82 O
115
+ ATOM 115 C LYS A 17 3.975 5.024 5.592 1.00 85.34 C
116
+ ATOM 116 CA LYS A 17 2.841 4.918 6.607 1.00 85.70 C
117
+ ATOM 117 CB LYS A 17 3.380 5.136 8.021 1.00 83.96 C
118
+ ATOM 118 CD LYS A 17 2.895 5.521 10.461 1.00 76.47 C
119
+ ATOM 119 CE LYS A 17 1.816 5.595 11.533 1.00 68.49 C
120
+ ATOM 120 CG LYS A 17 2.299 5.247 9.086 1.00 78.79 C
121
+ ATOM 121 N LYS A 17 2.167 3.626 6.509 1.00 86.16 N
122
+ ATOM 122 NZ LYS A 17 2.402 5.754 12.898 1.00 62.23 N
123
+ ATOM 123 O LYS A 17 4.647 4.033 5.298 1.00 83.63 O
124
+ ATOM 124 C CYS A 18 6.308 7.035 4.924 1.00 80.36 C
125
+ ATOM 125 CA CYS A 18 5.200 6.342 4.138 1.00 81.46 C
126
+ ATOM 126 CB CYS A 18 4.798 7.202 2.940 1.00 79.51 C
127
+ ATOM 127 N CYS A 18 4.044 6.079 4.988 1.00 81.91 N
128
+ ATOM 128 O CYS A 18 6.123 8.151 5.413 1.00 76.76 O
129
+ ATOM 129 SG CYS A 18 6.067 7.302 1.659 1.00 76.75 S
130
+ ATOM 130 C LYS A 19 9.143 8.018 5.091 1.00 72.56 C
131
+ ATOM 131 CA LYS A 19 8.525 6.904 5.930 1.00 73.12 C
132
+ ATOM 132 CB LYS A 19 9.586 5.858 6.276 1.00 70.78 C
133
+ ATOM 133 CD LYS A 19 10.244 3.850 7.644 1.00 64.44 C
134
+ ATOM 134 CE LYS A 19 9.751 2.735 8.555 1.00 56.81 C
135
+ ATOM 135 CG LYS A 19 9.122 4.813 7.279 1.00 66.18 C
136
+ ATOM 136 N LYS A 19 7.401 6.283 5.236 1.00 74.30 N
137
+ ATOM 137 NZ LYS A 19 10.829 1.746 8.856 1.00 49.61 N
138
+ ATOM 138 O LYS A 19 9.288 7.879 3.874 1.00 67.82 O
139
+ ATOM 139 C GLY A 20 8.886 11.324 4.304 1.00 63.58 C
140
+ ATOM 140 CA GLY A 20 9.909 10.421 4.967 1.00 61.98 C
141
+ ATOM 141 N GLY A 20 9.311 9.285 5.650 1.00 63.74 N
142
+ ATOM 142 O GLY A 20 9.245 12.215 3.530 1.00 60.54 O
143
+ ATOM 143 C ALA A 21 6.681 13.214 4.361 1.00 59.80 C
144
+ ATOM 144 CA ALA A 21 6.547 11.818 3.758 1.00 57.52 C
145
+ ATOM 145 CB ALA A 21 5.148 11.264 4.017 1.00 55.24 C
146
+ ATOM 146 N ALA A 21 7.560 10.914 4.296 1.00 59.45 N
147
+ ATOM 147 O ALA A 21 6.948 13.358 5.556 1.00 57.69 O
148
+ ATOM 148 C PRO A 22 5.925 16.053 4.707 1.00 56.36 C
149
+ ATOM 149 CA PRO A 22 7.143 15.497 3.973 1.00 54.51 C
150
+ ATOM 150 CB PRO A 22 7.398 16.268 2.676 1.00 51.34 C
151
+ ATOM 151 CD PRO A 22 6.809 13.959 2.187 1.00 51.16 C
152
+ ATOM 152 CG PRO A 22 7.008 15.322 1.587 1.00 49.55 C
153
+ ATOM 153 N PRO A 22 6.949 14.120 3.515 1.00 55.76 N
154
+ ATOM 154 O PRO A 22 4.797 15.623 4.451 1.00 54.42 O
155
+ ATOM 155 C LYS A 23 4.356 18.430 5.795 1.00 55.38 C
156
+ ATOM 156 CA LYS A 23 5.157 17.425 6.620 1.00 54.45 C
157
+ ATOM 157 CB LYS A 23 5.802 18.125 7.817 1.00 51.49 C
158
+ ATOM 158 CD LYS A 23 6.719 17.936 10.153 1.00 50.26 C
159
+ ATOM 159 CE LYS A 23 7.233 16.991 11.231 1.00 41.59 C
160
+ ATOM 160 CG LYS A 23 6.261 17.177 8.914 1.00 49.26 C
161
+ ATOM 161 N LYS A 23 6.172 16.766 5.804 1.00 55.56 N
162
+ ATOM 162 NZ LYS A 23 7.670 17.730 12.453 1.00 37.81 N
163
+ ATOM 163 O LYS A 23 3.168 18.640 6.047 1.00 53.70 O
164
+ ATOM 164 C LYS A 24 4.427 19.623 2.302 1.00 56.27 C
165
+ ATOM 165 CA LYS A 24 4.366 19.963 3.788 1.00 55.10 C
166
+ ATOM 166 CB LYS A 24 5.042 21.311 4.047 1.00 51.56 C
167
+ ATOM 167 CD LYS A 24 5.375 23.272 5.588 1.00 50.88 C
168
+ ATOM 168 CE LYS A 24 5.194 23.805 7.003 1.00 41.93 C
169
+ ATOM 169 CG LYS A 24 4.780 21.879 5.434 1.00 49.29 C
170
+ ATOM 170 N LYS A 24 4.988 18.915 4.593 1.00 56.24 N
171
+ ATOM 171 NZ LYS A 24 5.787 25.167 7.163 1.00 38.08 N
172
+ ATOM 172 O LYS A 24 5.432 19.092 1.822 1.00 53.88 O
173
+ ATOM 173 C PRO A 25 3.768 20.632 -0.605 1.00 52.53 C
174
+ ATOM 174 CA PRO A 25 2.975 19.541 0.111 1.00 51.88 C
175
+ ATOM 175 CB PRO A 25 1.471 19.727 -0.108 1.00 46.51 C
176
+ ATOM 176 CD PRO A 25 2.038 19.890 2.252 1.00 47.61 C
177
+ ATOM 177 CG PRO A 25 0.910 19.938 1.262 1.00 44.31 C
178
+ ATOM 178 N PRO A 25 3.115 19.603 1.568 1.00 52.13 N
179
+ ATOM 179 O PRO A 25 3.997 21.705 -0.041 1.00 50.48 O
180
+ ATOM 180 C PRO A 26 5.487 18.369 -3.306 1.00 51.00 C
181
+ ATOM 181 CA PRO A 26 4.284 19.308 -3.259 1.00 49.71 C
182
+ ATOM 182 CB PRO A 26 4.266 20.233 -4.478 1.00 45.04 C
183
+ ATOM 183 CD PRO A 26 4.659 21.523 -2.453 1.00 43.37 C
184
+ ATOM 184 CG PRO A 26 4.705 21.563 -3.954 1.00 41.67 C
185
+ ATOM 185 N PRO A 26 4.335 20.238 -2.130 1.00 51.59 N
186
+ ATOM 186 O PRO A 26 6.625 18.825 -3.452 1.00 48.31 O
187
+ ATOM 187 C GLN A 27 6.223 15.199 -3.056 1.00 60.46 C
188
+ ATOM 188 CA GLN A 27 6.719 16.564 -2.589 1.00 60.00 C
189
+ ATOM 189 CB GLN A 27 7.530 16.416 -1.301 1.00 54.69 C
190
+ ATOM 190 CD GLN A 27 9.202 17.451 0.294 1.00 53.27 C
191
+ ATOM 191 CG GLN A 27 8.343 17.652 -0.941 1.00 52.17 C
192
+ ATOM 192 N GLN A 27 5.607 17.488 -2.392 1.00 60.74 N
193
+ ATOM 193 NE2 GLN A 27 10.040 18.436 0.600 1.00 40.52 N
194
+ ATOM 194 O GLN A 27 5.147 14.752 -2.654 1.00 56.38 O
195
+ ATOM 195 OE1 GLN A 27 9.112 16.420 0.967 1.00 51.32 O
196
+ ATOM 196 C ARG A 28 6.069 12.542 -4.364 1.00 70.99 C
197
+ ATOM 197 CA ARG A 28 6.068 13.788 -5.242 1.00 70.49 C
198
+ ATOM 198 CB ARG A 28 7.036 13.606 -6.412 1.00 68.05 C
199
+ ATOM 199 CD ARG A 28 7.745 14.324 -8.721 1.00 62.04 C
200
+ ATOM 200 CG ARG A 28 6.875 14.643 -7.513 1.00 64.12 C
201
+ ATOM 201 CZ ARG A 28 8.268 15.324 -10.921 1.00 55.51 C
202
+ ATOM 202 N ARG A 28 6.417 14.976 -4.468 1.00 71.04 N
203
+ ATOM 203 NE ARG A 28 7.636 15.353 -9.751 1.00 52.69 N
204
+ ATOM 204 NH1 ARG A 28 9.071 14.313 -11.233 1.00 41.48 N
205
+ ATOM 205 NH2 ARG A 28 8.097 16.313 -11.786 1.00 36.51 N
206
+ ATOM 206 O ARG A 28 7.075 12.229 -3.724 1.00 68.28 O
207
+ ATOM 207 C LEU A 29 3.948 9.956 -3.989 1.00 76.33 C
208
+ ATOM 208 CA LEU A 29 4.770 10.905 -3.123 1.00 76.18 C
209
+ ATOM 209 CB LEU A 29 4.054 11.151 -1.792 1.00 74.30 C
210
+ ATOM 210 CD1 LEU A 29 3.953 10.225 0.535 1.00 66.86 C
211
+ ATOM 211 CD2 LEU A 29 2.339 9.413 -1.207 1.00 67.64 C
212
+ ATOM 212 CG LEU A 29 3.756 9.913 -0.945 1.00 70.48 C
213
+ ATOM 213 N LEU A 29 5.007 12.167 -3.816 1.00 76.20 N
214
+ ATOM 214 O LEU A 29 2.952 10.363 -4.590 1.00 74.26 O
215
+ ATOM 215 C GLU A 30 3.713 6.498 -4.255 1.00 80.45 C
216
+ ATOM 216 CA GLU A 30 3.759 7.852 -4.956 1.00 79.49 C
217
+ ATOM 217 CB GLU A 30 4.436 7.715 -6.322 1.00 77.78 C
218
+ ATOM 218 CD GLU A 30 4.346 6.726 -8.661 1.00 68.58 C
219
+ ATOM 219 CG GLU A 30 3.657 6.862 -7.313 1.00 72.49 C
220
+ ATOM 220 N GLU A 30 4.448 8.847 -4.140 1.00 79.34 N
221
+ ATOM 221 O GLU A 30 4.730 6.024 -3.742 1.00 79.89 O
222
+ ATOM 222 OE1 GLU A 30 5.515 6.279 -8.702 1.00 64.18 O
223
+ ATOM 223 OE2 GLU A 30 3.713 7.071 -9.684 1.00 61.77 O
224
+ ATOM 224 C TRP A 31 2.174 3.589 -4.869 1.00 84.42 C
225
+ ATOM 225 CA TRP A 31 2.332 4.547 -3.693 1.00 84.81 C
226
+ ATOM 226 CB TRP A 31 1.113 4.448 -2.772 1.00 83.46 C
227
+ ATOM 227 CD1 TRP A 31 1.094 6.201 -0.897 1.00 79.04 C
228
+ ATOM 228 CD2 TRP A 31 1.926 4.212 -0.294 1.00 80.93 C
229
+ ATOM 229 CE2 TRP A 31 1.974 5.078 0.820 1.00 81.12 C
230
+ ATOM 230 CE3 TRP A 31 2.397 2.899 -0.154 1.00 81.73 C
231
+ ATOM 231 CG TRP A 31 1.360 4.950 -1.381 1.00 82.06 C
232
+ ATOM 232 CH2 TRP A 31 2.930 3.385 2.169 1.00 77.88 C
233
+ ATOM 233 CZ2 TRP A 31 2.476 4.673 2.060 1.00 78.94 C
234
+ ATOM 234 CZ3 TRP A 31 2.896 2.499 1.079 1.00 79.28 C
235
+ ATOM 235 N TRP A 31 2.514 5.918 -4.159 1.00 83.96 N
236
+ ATOM 236 NE1 TRP A 31 1.462 6.284 0.426 1.00 80.51 N
237
+ ATOM 237 O TRP A 31 1.495 3.905 -5.849 1.00 83.12 O
238
+ ATOM 238 C LYS A 32 2.423 0.013 -5.138 1.00 85.17 C
239
+ ATOM 239 CA LYS A 32 2.673 1.368 -5.793 1.00 84.52 C
240
+ ATOM 240 CB LYS A 32 3.932 1.308 -6.659 1.00 83.20 C
241
+ ATOM 241 CD LYS A 32 5.531 2.495 -8.198 1.00 77.35 C
242
+ ATOM 242 CE LYS A 32 5.865 3.804 -8.900 1.00 70.40 C
243
+ ATOM 243 CG LYS A 32 4.268 2.617 -7.357 1.00 79.42 C
244
+ ATOM 244 N LYS A 32 2.791 2.423 -4.791 1.00 84.38 N
245
+ ATOM 245 NZ LYS A 32 7.108 3.690 -9.722 1.00 64.70 N
246
+ ATOM 246 O LYS A 32 2.800 -0.204 -3.985 1.00 84.67 O
247
+ ATOM 247 C LEU A 33 1.953 -3.149 -6.376 1.00 85.29 C
248
+ ATOM 248 CA LEU A 33 1.473 -2.100 -5.378 1.00 85.33 C
249
+ ATOM 249 CB LEU A 33 -0.036 -2.244 -5.157 1.00 83.82 C
250
+ ATOM 250 CD1 LEU A 33 0.020 -4.177 -3.561 1.00 75.43 C
251
+ ATOM 251 CD2 LEU A 33 -2.073 -3.678 -4.853 1.00 76.21 C
252
+ ATOM 252 CG LEU A 33 -0.548 -3.657 -4.878 1.00 80.00 C
253
+ ATOM 253 N LEU A 33 1.795 -0.755 -5.842 1.00 85.24 N
254
+ ATOM 254 O LEU A 33 1.759 -2.997 -7.585 1.00 83.96 O
255
+ ATOM 255 C ASN A 34 2.332 -6.510 -5.989 1.00 85.44 C
256
+ ATOM 256 CA ASN A 34 2.999 -5.280 -6.596 1.00 85.80 C
257
+ ATOM 257 CB ASN A 34 4.517 -5.469 -6.650 1.00 84.06 C
258
+ ATOM 258 CG ASN A 34 4.930 -6.615 -7.552 1.00 79.30 C
259
+ ATOM 259 N ASN A 34 2.661 -4.067 -5.857 1.00 85.64 N
260
+ ATOM 260 ND2 ASN A 34 6.212 -6.667 -7.894 1.00 76.05 N
261
+ ATOM 261 O ASN A 34 2.715 -6.959 -4.908 1.00 83.97 O
262
+ ATOM 262 OD1 ASN A 34 4.104 -7.444 -7.940 1.00 76.73 O
263
+ ATOM 263 C THR A 35 1.339 -9.540 -6.284 1.00 81.02 C
264
+ ATOM 264 CA THR A 35 0.599 -8.215 -6.117 1.00 81.65 C
265
+ ATOM 265 CB THR A 35 -0.780 -8.306 -6.795 1.00 79.87 C
266
+ ATOM 266 CG2 THR A 35 -1.591 -7.034 -6.566 1.00 72.47 C
267
+ ATOM 267 N THR A 35 1.385 -7.112 -6.660 1.00 82.39 N
268
+ ATOM 268 O THR A 35 0.953 -10.552 -5.694 1.00 78.32 O
269
+ ATOM 269 OG1 THR A 35 -0.602 -8.498 -8.204 1.00 73.73 O
270
+ ATOM 270 C GLY A 36 2.588 -11.542 -8.377 1.00 78.55 C
271
+ ATOM 271 CA GLY A 36 3.198 -10.775 -7.220 1.00 79.32 C
272
+ ATOM 272 N GLY A 36 2.495 -9.538 -6.921 1.00 80.03 N
273
+ ATOM 273 O GLY A 36 3.151 -12.541 -8.833 1.00 74.90 O
274
+ ATOM 274 C ARG A 37 1.153 -11.546 -11.180 1.00 72.77 C
275
+ ATOM 275 CA ARG A 37 0.647 -11.997 -9.814 1.00 73.12 C
276
+ ATOM 276 CB ARG A 37 -0.870 -11.820 -9.732 1.00 69.20 C
277
+ ATOM 277 CD ARG A 37 -3.017 -12.334 -8.519 1.00 62.66 C
278
+ ATOM 278 CG ARG A 37 -1.500 -12.459 -8.505 1.00 64.15 C
279
+ ATOM 279 CZ ARG A 37 -4.916 -12.869 -7.029 1.00 56.52 C
280
+ ATOM 280 N ARG A 37 1.308 -11.262 -8.741 1.00 73.25 N
281
+ ATOM 281 NE ARG A 37 -3.614 -12.875 -7.301 1.00 52.16 N
282
+ ATOM 282 NH1 ARG A 37 -5.786 -12.348 -7.886 1.00 41.45 N
283
+ ATOM 283 NH2 ARG A 37 -5.352 -13.389 -5.890 1.00 37.61 N
284
+ ATOM 284 O ARG A 37 1.364 -12.368 -12.073 1.00 69.59 O
285
+ ATOM 285 C THR A 38 3.159 -8.735 -12.116 1.00 66.46 C
286
+ ATOM 286 CA THR A 38 1.901 -9.514 -12.487 1.00 66.04 C
287
+ ATOM 287 CB THR A 38 0.888 -8.569 -13.159 1.00 62.16 C
288
+ ATOM 288 CG2 THR A 38 -0.378 -9.317 -13.564 1.00 57.58 C
289
+ ATOM 289 N THR A 38 1.326 -10.157 -11.311 1.00 68.33 N
290
+ ATOM 290 O THR A 38 3.289 -8.255 -10.989 1.00 61.54 O
291
+ ATOM 291 OG1 THR A 38 0.538 -7.525 -12.242 1.00 60.02 O
292
+ ATOM 292 C GLU A 39 5.488 -6.983 -12.383 1.00 67.07 C
293
+ ATOM 293 CA GLU A 39 5.635 -8.496 -12.255 1.00 66.75 C
294
+ ATOM 294 CB GLU A 39 6.779 -8.992 -13.144 1.00 58.95 C
295
+ ATOM 295 CD GLU A 39 8.676 -10.673 -13.306 1.00 53.91 C
296
+ ATOM 296 CG GLU A 39 7.276 -10.385 -12.788 1.00 53.21 C
297
+ ATOM 297 N GLU A 39 4.390 -9.179 -12.594 1.00 67.01 N
298
+ ATOM 298 O GLU A 39 6.466 -6.245 -12.246 1.00 63.03 O
299
+ ATOM 299 OE1 GLU A 39 9.213 -9.857 -14.088 1.00 55.45 O
300
+ ATOM 300 OE2 GLU A 39 9.238 -11.725 -12.928 1.00 50.31 O
301
+ ATOM 301 C ALA A 40 3.636 -4.325 -11.595 1.00 78.08 C
302
+ ATOM 302 CA ALA A 40 4.160 -5.055 -12.830 1.00 77.46 C
303
+ ATOM 303 CB ALA A 40 3.243 -4.800 -14.024 1.00 74.01 C
304
+ ATOM 304 N ALA A 40 4.282 -6.489 -12.578 1.00 77.98 N
305
+ ATOM 305 O ALA A 40 2.818 -4.865 -10.847 1.00 74.96 O
306
+ ATOM 306 C TRP A 41 2.663 -1.527 -10.657 1.00 80.53 C
307
+ ATOM 307 CA TRP A 41 3.884 -2.325 -10.212 1.00 82.01 C
308
+ ATOM 308 CB TRP A 41 5.018 -1.373 -9.821 1.00 78.52 C
309
+ ATOM 309 CD1 TRP A 41 7.288 -2.563 -9.672 1.00 64.22 C
310
+ ATOM 310 CD2 TRP A 41 6.269 -2.265 -7.701 1.00 68.73 C
311
+ ATOM 311 CE2 TRP A 41 7.498 -2.927 -7.480 1.00 71.34 C
312
+ ATOM 312 CE3 TRP A 41 5.452 -1.969 -6.602 1.00 79.41 C
313
+ ATOM 313 CG TRP A 41 6.156 -2.042 -9.109 1.00 72.35 C
314
+ ATOM 314 CH2 TRP A 41 7.108 -2.996 -5.146 1.00 74.11 C
315
+ ATOM 315 CZ2 TRP A 41 7.928 -3.298 -6.203 1.00 75.91 C
316
+ ATOM 316 CZ3 TRP A 41 5.881 -2.338 -5.332 1.00 75.71 C
317
+ ATOM 317 N TRP A 41 4.321 -3.237 -11.264 1.00 80.77 N
318
+ ATOM 318 NE1 TRP A 41 8.098 -3.097 -8.698 1.00 78.56 N
319
+ ATOM 319 O TRP A 41 2.638 -0.985 -11.764 1.00 76.89 O
320
+ ATOM 320 C LYS A 42 0.543 0.506 -9.299 1.00 80.47 C
321
+ ATOM 321 CA LYS A 42 0.483 -0.784 -10.112 1.00 80.05 C
322
+ ATOM 322 CB LYS A 42 -0.781 -1.569 -9.755 1.00 78.44 C
323
+ ATOM 323 CD LYS A 42 -3.295 -1.657 -9.678 1.00 68.58 C
324
+ ATOM 324 CE LYS A 42 -4.587 -0.875 -9.869 1.00 59.66 C
325
+ ATOM 325 CG LYS A 42 -2.075 -0.820 -10.037 1.00 72.77 C
326
+ ATOM 326 N LYS A 42 1.673 -1.600 -9.890 1.00 80.31 N
327
+ ATOM 327 NZ LYS A 42 -5.788 -1.697 -9.532 1.00 52.19 N
328
+ ATOM 328 O LYS A 42 0.738 0.472 -8.082 1.00 78.98 O
329
+ ATOM 329 C VAL A 43 -0.927 3.183 -8.561 1.00 79.54 C
330
+ ATOM 330 CA VAL A 43 0.412 2.935 -9.252 1.00 79.46 C
331
+ ATOM 331 CB VAL A 43 0.722 4.082 -10.239 1.00 77.80 C
332
+ ATOM 332 CG1 VAL A 43 0.710 5.430 -9.521 1.00 73.37 C
333
+ ATOM 333 CG2 VAL A 43 2.069 3.849 -10.921 1.00 72.85 C
334
+ ATOM 334 N VAL A 43 0.387 1.640 -9.926 1.00 79.56 N
335
+ ATOM 335 O VAL A 43 -1.985 3.077 -9.185 1.00 77.73 O
336
+ ATOM 336 C LEU A 44 -2.226 5.129 -6.156 1.00 76.27 C
337
+ ATOM 337 CA LEU A 44 -2.019 3.639 -6.406 1.00 77.23 C
338
+ ATOM 338 CB LEU A 44 -1.911 2.896 -5.071 1.00 75.61 C
339
+ ATOM 339 CD1 LEU A 44 -1.459 0.807 -3.761 1.00 72.70 C
340
+ ATOM 340 CD2 LEU A 44 -2.889 0.709 -5.821 1.00 73.88 C
341
+ ATOM 341 CG LEU A 44 -1.696 1.384 -5.153 1.00 74.61 C
342
+ ATOM 342 N LEU A 44 -0.827 3.409 -7.215 1.00 77.96 N
343
+ ATOM 343 O LEU A 44 -1.449 5.756 -5.433 1.00 71.94 O
344
+ ATOM 344 C SER A 45 -3.629 7.876 -6.590 1.00 61.54 C
345
+ ATOM 345 CA SER A 45 -2.281 7.394 -7.115 1.00 60.33 C
346
+ ATOM 346 CB SER A 45 -2.036 7.963 -8.513 1.00 56.42 C
347
+ ATOM 347 N SER A 45 -2.211 5.937 -7.134 1.00 61.49 N
348
+ ATOM 348 O SER A 45 -4.628 7.160 -6.684 1.00 58.72 O
349
+ ATOM 349 OG SER A 45 -3.256 8.101 -9.221 1.00 54.60 O
350
+ ATOM 350 C PRO A 46 -5.731 9.764 -6.546 1.00 54.08 C
351
+ ATOM 351 CA PRO A 46 -4.814 9.525 -5.349 1.00 52.32 C
352
+ ATOM 352 CB PRO A 46 -4.411 10.851 -4.696 1.00 49.47 C
353
+ ATOM 353 CD PRO A 46 -2.456 9.635 -5.478 1.00 48.65 C
354
+ ATOM 354 CG PRO A 46 -2.920 10.876 -4.771 1.00 47.25 C
355
+ ATOM 355 N PRO A 46 -3.530 8.933 -5.728 1.00 53.83 N
356
+ ATOM 356 O PRO A 46 -6.956 9.761 -6.400 1.00 52.66 O
357
+ ATOM 357 C GLN A 47 -6.278 9.790 -9.771 1.00 47.49 C
358
+ ATOM 358 CA GLN A 47 -5.755 10.768 -8.722 1.00 47.11 C
359
+ ATOM 359 CB GLN A 47 -4.837 11.800 -9.379 1.00 42.62 C
360
+ ATOM 360 CD GLN A 47 -3.525 13.948 -9.111 1.00 44.86 C
361
+ ATOM 361 CG GLN A 47 -4.573 13.027 -8.516 1.00 40.41 C
362
+ ATOM 362 N GLN A 47 -5.054 10.067 -7.653 1.00 47.15 N
363
+ ATOM 363 NE2 GLN A 47 -3.246 15.050 -8.422 1.00 34.05 N
364
+ ATOM 364 O GLN A 47 -6.904 10.198 -10.751 1.00 45.21 O
365
+ ATOM 365 OE1 GLN A 47 -2.971 13.673 -10.179 1.00 43.12 O
366
+ ATOM 366 C GLY A 48 -8.329 6.963 -10.502 1.00 43.40 C
367
+ ATOM 367 CA GLY A 48 -6.981 7.641 -10.659 1.00 41.83 C
368
+ ATOM 368 N GLY A 48 -6.596 8.423 -9.495 1.00 42.82 N
369
+ ATOM 369 O GLY A 48 -8.544 6.210 -9.549 1.00 41.62 O
370
+ ATOM 370 C GLY A 49 -11.327 6.454 -11.759 1.00 42.05 C
371
+ ATOM 371 CA GLY A 49 -10.961 7.673 -10.932 1.00 40.83 C
372
+ ATOM 372 N GLY A 49 -9.550 7.727 -10.586 1.00 41.75 N
373
+ ATOM 373 O GLY A 49 -12.276 6.493 -12.545 1.00 39.38 O
374
+ ATOM 374 C GLY A 50 -12.087 3.315 -11.578 1.00 41.72 C
375
+ ATOM 375 CA GLY A 50 -11.199 4.194 -12.436 1.00 41.79 C
376
+ ATOM 376 N GLY A 50 -10.608 5.301 -11.701 1.00 41.48 N
377
+ ATOM 377 O GLY A 50 -12.123 3.466 -10.355 1.00 40.60 O
378
+ ATOM 378 C PRO A 51 -13.773 0.990 -10.298 1.00 38.70 C
379
+ ATOM 379 CA PRO A 51 -14.393 2.047 -11.209 1.00 37.66 C
380
+ ATOM 380 CB PRO A 51 -15.183 1.393 -12.345 1.00 34.54 C
381
+ ATOM 381 CD PRO A 51 -13.347 2.730 -13.218 1.00 35.64 C
382
+ ATOM 382 CG PRO A 51 -14.458 1.789 -13.591 1.00 32.33 C
383
+ ATOM 383 N PRO A 51 -13.388 2.847 -11.912 1.00 38.95 N
384
+ ATOM 384 O PRO A 51 -14.419 0.526 -9.355 1.00 35.87 O
385
+ ATOM 385 C TRP A 52 -10.541 0.744 -8.637 1.00 37.53 C
386
+ ATOM 386 CA TRP A 52 -11.578 -0.096 -9.377 1.00 41.15 C
387
+ ATOM 387 CB TRP A 52 -10.887 -1.236 -10.130 1.00 34.98 C
388
+ ATOM 388 CD1 TRP A 52 -11.953 -2.013 -12.331 1.00 30.17 C
389
+ ATOM 389 CD2 TRP A 52 -12.736 -3.052 -10.508 1.00 26.13 C
390
+ ATOM 390 CE2 TRP A 52 -13.401 -3.566 -11.642 1.00 10.60 C
391
+ ATOM 391 CE3 TRP A 52 -13.063 -3.555 -9.242 1.00 21.57 C
392
+ ATOM 392 CG TRP A 52 -11.814 -2.060 -10.972 1.00 33.90 C
393
+ ATOM 393 CH2 TRP A 52 -14.678 -5.037 -10.297 1.00 19.89 C
394
+ ATOM 394 CZ2 TRP A 52 -14.377 -4.563 -11.547 1.00 19.38 C
395
+ ATOM 395 CZ3 TRP A 52 -14.034 -4.546 -9.149 1.00 20.15 C
396
+ ATOM 396 N TRP A 52 -12.357 0.728 -10.295 1.00 35.29 N
397
+ ATOM 397 NE1 TRP A 52 -12.907 -2.917 -12.741 1.00 21.26 N
398
+ ATOM 398 O TRP A 52 -9.397 0.318 -8.465 1.00 35.90 O
399
+ ATOM 399 C ASP A 53 -9.564 2.448 -6.430 1.00 43.80 C
400
+ ATOM 400 CA ASP A 53 -9.712 2.962 -7.860 1.00 44.14 C
401
+ ATOM 401 CB ASP A 53 -10.183 4.419 -7.849 1.00 40.42 C
402
+ ATOM 402 CG ASP A 53 -9.674 5.215 -9.037 1.00 37.57 C
403
+ ATOM 403 N ASP A 53 -10.638 2.131 -8.624 1.00 44.09 N
404
+ ATOM 404 O ASP A 53 -10.558 2.221 -5.739 1.00 42.38 O
405
+ ATOM 405 OD1 ASP A 53 -8.712 4.773 -9.701 1.00 39.07 O
406
+ ATOM 406 OD2 ASP A 53 -10.238 6.297 -9.310 1.00 36.87 O
407
+ ATOM 407 C SER A 54 -9.060 1.589 -3.806 1.00 51.15 C
408
+ ATOM 408 CA SER A 54 -8.696 0.621 -4.926 1.00 50.10 C
409
+ ATOM 409 CB SER A 54 -7.181 0.417 -4.962 1.00 46.35 C
410
+ ATOM 410 N SER A 54 -9.180 1.098 -6.217 1.00 51.23 N
411
+ ATOM 411 O SER A 54 -9.083 2.805 -4.013 1.00 49.11 O
412
+ ATOM 412 OG SER A 54 -6.519 1.628 -5.285 1.00 42.06 O
413
+ ATOM 413 C VAL A 55 -9.383 2.511 -1.247 1.00 65.39 C
414
+ ATOM 414 CA VAL A 55 -10.641 1.921 -1.880 1.00 64.15 C
415
+ ATOM 415 CB VAL A 55 -11.265 0.866 -0.939 1.00 59.22 C
416
+ ATOM 416 CG1 VAL A 55 -12.089 1.539 0.156 1.00 51.04 C
417
+ ATOM 417 CG2 VAL A 55 -12.126 -0.114 -1.734 1.00 51.77 C
418
+ ATOM 418 N VAL A 55 -10.317 1.351 -3.183 1.00 64.34 N
419
+ ATOM 419 O VAL A 55 -9.458 3.192 -0.221 1.00 63.40 O
420
+ ATOM 420 C ALA A 56 -6.945 4.389 -1.519 1.00 77.77 C
421
+ ATOM 421 CA ALA A 56 -7.029 2.879 -1.322 1.00 77.67 C
422
+ ATOM 422 CB ALA A 56 -5.750 2.209 -1.817 1.00 75.82 C
423
+ ATOM 423 N ALA A 56 -8.194 2.324 -2.006 1.00 77.67 N
424
+ ATOM 424 O ALA A 56 -7.263 4.900 -2.596 1.00 75.38 O
425
+ ATOM 425 C ARG A 57 -5.216 6.990 0.146 1.00 79.94 C
426
+ ATOM 426 CA ARG A 57 -6.551 6.559 -0.450 1.00 79.43 C
427
+ ATOM 427 CB ARG A 57 -7.705 7.187 0.336 1.00 77.78 C
428
+ ATOM 428 CD ARG A 57 -10.183 7.576 0.547 1.00 68.41 C
429
+ ATOM 429 CG ARG A 57 -9.080 6.875 -0.232 1.00 72.22 C
430
+ ATOM 430 CZ ARG A 57 -12.655 7.649 0.563 1.00 60.60 C
431
+ ATOM 431 N ARG A 57 -6.674 5.105 -0.468 1.00 79.64 N
432
+ ATOM 432 NE ARG A 57 -11.508 7.213 0.050 1.00 59.59 N
433
+ ATOM 433 NH1 ARG A 57 -12.663 8.476 1.602 1.00 46.05 N
434
+ ATOM 434 NH2 ARG A 57 -13.804 7.255 0.033 1.00 41.21 N
435
+ ATOM 435 O ARG A 57 -4.746 6.398 1.121 1.00 78.37 O
436
+ ATOM 436 C VAL A 58 -3.917 9.731 0.966 1.00 80.43 C
437
+ ATOM 437 CA VAL A 58 -3.486 8.568 0.074 1.00 80.22 C
438
+ ATOM 438 CB VAL A 58 -2.480 9.059 -0.992 1.00 78.70 C
439
+ ATOM 439 CG1 VAL A 58 -1.271 9.718 -0.331 1.00 76.71 C
440
+ ATOM 440 CG2 VAL A 58 -2.040 7.899 -1.883 1.00 76.24 C
441
+ ATOM 441 N VAL A 58 -4.659 7.955 -0.539 1.00 80.03 N
442
+ ATOM 442 O VAL A 58 -4.578 10.665 0.504 1.00 79.23 O
443
+ ATOM 443 C LEU A 59 -3.089 11.883 3.067 1.00 80.63 C
444
+ ATOM 444 CA LEU A 59 -4.007 10.671 3.186 1.00 80.67 C
445
+ ATOM 445 CB LEU A 59 -3.942 10.104 4.607 1.00 79.79 C
446
+ ATOM 446 CD1 LEU A 59 -4.611 8.402 6.322 1.00 78.20 C
447
+ ATOM 447 CD2 LEU A 59 -6.291 9.218 4.646 1.00 78.64 C
448
+ ATOM 448 CG LEU A 59 -4.823 8.887 4.892 1.00 79.45 C
449
+ ATOM 449 N LEU A 59 -3.648 9.648 2.211 1.00 80.87 N
450
+ ATOM 450 O LEU A 59 -2.028 11.804 2.443 1.00 79.49 O
451
+ ATOM 451 C PRO A 60 -1.283 14.073 4.067 1.00 74.93 C
452
+ ATOM 452 CA PRO A 60 -2.679 14.241 3.472 1.00 74.61 C
453
+ ATOM 453 CB PRO A 60 -3.483 15.286 4.249 1.00 73.16 C
454
+ ATOM 454 CD PRO A 60 -4.967 13.365 4.097 1.00 68.95 C
455
+ ATOM 455 CG PRO A 60 -4.909 14.866 4.091 1.00 70.58 C
456
+ ATOM 456 N PRO A 60 -3.494 13.031 3.590 1.00 75.30 N
457
+ ATOM 457 O PRO A 60 -0.335 14.726 3.623 1.00 73.06 O
458
+ ATOM 458 C ASN A 61 0.987 12.001 4.816 1.00 77.43 C
459
+ ATOM 459 CA ASN A 61 0.156 12.975 5.646 1.00 77.18 C
460
+ ATOM 460 CB ASN A 61 0.026 12.472 7.085 1.00 75.78 C
461
+ ATOM 461 CG ASN A 61 -0.675 11.131 7.174 1.00 73.78 C
462
+ ATOM 462 N ASN A 61 -1.163 13.189 5.059 1.00 77.56 N
463
+ ATOM 463 ND2 ASN A 61 -0.827 10.622 8.391 1.00 72.41 N
464
+ ATOM 464 O ASN A 61 2.097 11.637 5.209 1.00 75.86 O
465
+ ATOM 465 OD1 ASN A 61 -1.075 10.558 6.159 1.00 72.43 O
466
+ ATOM 466 C GLY A 62 0.903 9.128 3.020 1.00 80.02 C
467
+ ATOM 467 CA GLY A 62 1.189 10.599 2.789 1.00 79.45 C
468
+ ATOM 468 N GLY A 62 0.459 11.473 3.694 1.00 79.35 N
469
+ ATOM 469 O GLY A 62 1.389 8.270 2.278 1.00 79.10 O
470
+ ATOM 470 C SER A 63 -1.092 6.854 3.376 1.00 83.85 C
471
+ ATOM 471 CA SER A 63 -0.090 7.424 4.375 1.00 83.18 C
472
+ ATOM 472 CB SER A 63 -0.655 7.316 5.792 1.00 81.96 C
473
+ ATOM 473 N SER A 63 0.242 8.810 4.060 1.00 82.93 N
474
+ ATOM 474 O SER A 63 -1.875 7.597 2.782 1.00 83.38 O
475
+ ATOM 475 OG SER A 63 0.282 7.789 6.744 1.00 78.05 O
476
+ ATOM 476 C LEU A 64 -3.022 4.258 3.232 1.00 85.91 C
477
+ ATOM 477 CA LEU A 64 -1.923 4.875 2.374 1.00 85.58 C
478
+ ATOM 478 CB LEU A 64 -1.225 3.785 1.556 1.00 84.54 C
479
+ ATOM 479 CD1 LEU A 64 -2.465 4.003 -0.612 1.00 80.07 C
480
+ ATOM 480 CD2 LEU A 64 -1.353 1.834 -0.017 1.00 80.70 C
481
+ ATOM 481 CG LEU A 64 -2.085 3.058 0.522 1.00 82.75 C
482
+ ATOM 482 N LEU A 64 -0.957 5.591 3.201 1.00 85.33 N
483
+ ATOM 483 O LEU A 64 -2.735 3.550 4.200 1.00 85.14 O
484
+ ATOM 484 C PHE A 65 -6.236 3.178 2.793 1.00 85.78 C
485
+ ATOM 485 CA PHE A 65 -5.385 4.109 3.649 1.00 86.03 C
486
+ ATOM 486 CB PHE A 65 -6.233 5.281 4.153 1.00 84.79 C
487
+ ATOM 487 CD1 PHE A 65 -7.402 4.111 6.048 1.00 79.57 C
488
+ ATOM 488 CD2 PHE A 65 -8.734 5.212 4.395 1.00 80.46 C
489
+ ATOM 489 CE1 PHE A 65 -8.556 3.720 6.723 1.00 79.84 C
490
+ ATOM 490 CE2 PHE A 65 -9.891 4.825 5.064 1.00 80.50 C
491
+ ATOM 491 CG PHE A 65 -7.481 4.860 4.879 1.00 82.67 C
492
+ ATOM 492 CZ PHE A 65 -9.800 4.078 6.228 1.00 77.03 C
493
+ ATOM 493 N PHE A 65 -4.233 4.594 2.899 1.00 85.77 N
494
+ ATOM 494 O PHE A 65 -6.694 3.564 1.716 1.00 84.62 O
495
+ ATOM 495 C LEU A 66 -8.563 0.787 3.689 1.00 85.74 C
496
+ ATOM 496 CA LEU A 66 -7.379 0.984 2.748 1.00 85.65 C
497
+ ATOM 497 CB LEU A 66 -6.685 -0.356 2.494 1.00 84.14 C
498
+ ATOM 498 CD1 LEU A 66 -4.203 -0.359 2.145 1.00 75.28 C
499
+ ATOM 499 CD2 LEU A 66 -5.698 -1.549 0.519 1.00 75.67 C
500
+ ATOM 500 CG LEU A 66 -5.563 -0.354 1.455 1.00 79.95 C
501
+ ATOM 501 N LEU A 66 -6.434 1.951 3.297 1.00 85.63 N
502
+ ATOM 502 O LEU A 66 -8.419 0.193 4.759 1.00 84.61 O
503
+ ATOM 503 C PRO A 67 -11.238 -0.207 4.514 1.00 83.66 C
504
+ ATOM 504 CA PRO A 67 -10.838 1.230 4.184 1.00 83.63 C
505
+ ATOM 505 CB PRO A 67 -11.949 1.941 3.407 1.00 82.18 C
506
+ ATOM 506 CD PRO A 67 -9.993 1.846 1.964 1.00 77.91 C
507
+ ATOM 507 CG PRO A 67 -11.494 1.920 1.984 1.00 79.35 C
508
+ ATOM 508 N PRO A 67 -9.692 1.303 3.276 1.00 83.73 N
509
+ ATOM 509 O PRO A 67 -11.703 -0.484 5.623 1.00 82.36 O
510
+ ATOM 510 C ALA A 68 -10.499 -3.379 2.953 1.00 83.56 C
511
+ ATOM 511 CA ALA A 68 -11.455 -2.503 3.758 1.00 83.50 C
512
+ ATOM 512 CB ALA A 68 -12.900 -2.796 3.364 1.00 81.99 C
513
+ ATOM 513 N ALA A 68 -11.153 -1.087 3.571 1.00 83.55 N
514
+ ATOM 514 O ALA A 68 -10.484 -3.322 1.721 1.00 82.37 O
515
+ ATOM 515 C VAL A 69 -9.433 -6.133 2.368 1.00 84.09 C
516
+ ATOM 516 CA VAL A 69 -8.768 -4.936 3.043 1.00 84.82 C
517
+ ATOM 517 CB VAL A 69 -7.712 -5.418 4.061 1.00 83.11 C
518
+ ATOM 518 CG1 VAL A 69 -6.753 -6.415 3.415 1.00 76.62 C
519
+ ATOM 519 CG2 VAL A 69 -6.943 -4.229 4.636 1.00 75.41 C
520
+ ATOM 520 N VAL A 69 -9.782 -4.099 3.677 1.00 84.66 N
521
+ ATOM 521 O VAL A 69 -10.315 -6.770 2.947 1.00 82.15 O
522
+ ATOM 522 C GLY A 70 -8.299 -8.408 -0.015 1.00 82.06 C
523
+ ATOM 523 CA GLY A 70 -9.480 -7.542 0.383 1.00 82.08 C
524
+ ATOM 524 N GLY A 70 -9.089 -6.338 1.099 1.00 82.23 N
525
+ ATOM 525 O GLY A 70 -7.145 -8.004 0.140 1.00 80.77 O
526
+ ATOM 526 C ILE A 71 -6.682 -9.921 -2.017 1.00 82.04 C
527
+ ATOM 527 CA ILE A 71 -7.535 -10.545 -0.914 1.00 81.62 C
528
+ ATOM 528 CB ILE A 71 -8.130 -11.888 -1.391 1.00 79.38 C
529
+ ATOM 529 CD1 ILE A 71 -9.738 -13.733 -0.630 1.00 66.12 C
530
+ ATOM 530 CG1 ILE A 71 -8.764 -12.639 -0.213 1.00 68.96 C
531
+ ATOM 531 CG2 ILE A 71 -7.056 -12.743 -2.069 1.00 68.10 C
532
+ ATOM 532 N ILE A 71 -8.581 -9.610 -0.513 1.00 81.89 N
533
+ ATOM 533 O ILE A 71 -5.489 -10.212 -2.126 1.00 80.38 O
534
+ ATOM 534 C GLN A 72 -5.511 -7.427 -3.460 1.00 80.82 C
535
+ ATOM 535 CA GLN A 72 -6.573 -8.404 -3.959 1.00 80.02 C
536
+ ATOM 536 CB GLN A 72 -7.565 -7.680 -4.870 1.00 78.36 C
537
+ ATOM 537 CD GLN A 72 -9.537 -6.912 -3.480 1.00 69.55 C
538
+ ATOM 538 CG GLN A 72 -8.267 -6.504 -4.204 1.00 73.07 C
539
+ ATOM 539 N GLN A 72 -7.270 -9.038 -2.844 1.00 80.32 N
540
+ ATOM 540 NE2 GLN A 72 -10.436 -5.956 -3.277 1.00 60.06 N
541
+ ATOM 541 O GLN A 72 -4.680 -6.955 -4.238 1.00 79.43 O
542
+ ATOM 542 OE1 GLN A 72 -9.708 -8.078 -3.109 1.00 65.07 O
543
+ ATOM 543 C ASP A 73 -3.422 -6.839 -1.015 1.00 83.97 C
544
+ ATOM 544 CA ASP A 73 -4.655 -6.125 -1.563 1.00 83.97 C
545
+ ATOM 545 CB ASP A 73 -5.331 -5.315 -0.455 1.00 83.15 C
546
+ ATOM 546 CG ASP A 73 -6.468 -4.447 -0.964 1.00 82.70 C
547
+ ATOM 547 N ASP A 73 -5.595 -7.075 -2.149 1.00 83.70 N
548
+ ATOM 548 O ASP A 73 -2.549 -6.209 -0.416 1.00 82.85 O
549
+ ATOM 549 OD1 ASP A 73 -6.316 -3.799 -2.021 1.00 82.13 O
550
+ ATOM 550 OD2 ASP A 73 -7.526 -4.409 -0.299 1.00 81.09 O
551
+ ATOM 551 C GLU A 74 -1.013 -8.625 -1.714 1.00 86.15 C
552
+ ATOM 552 CA GLU A 74 -2.194 -8.919 -0.792 1.00 86.07 C
553
+ ATOM 553 CB GLU A 74 -2.475 -10.423 -0.762 1.00 84.47 C
554
+ ATOM 554 CD GLU A 74 -1.755 -12.669 0.183 1.00 78.83 C
555
+ ATOM 555 CG GLU A 74 -1.341 -11.250 -0.172 1.00 80.44 C
556
+ ATOM 556 N GLU A 74 -3.383 -8.183 -1.207 1.00 85.95 N
557
+ ATOM 557 O GLU A 74 -1.150 -8.665 -2.938 1.00 84.86 O
558
+ ATOM 558 OE1 GLU A 74 -2.871 -12.860 0.717 1.00 75.81 O
559
+ ATOM 559 OE2 GLU A 74 -0.956 -13.597 -0.074 1.00 74.02 O
560
+ ATOM 560 C GLY A 75 2.360 -7.079 -1.303 1.00 87.24 C
561
+ ATOM 561 CA GLY A 75 1.412 -8.070 -1.952 1.00 86.90 C
562
+ ATOM 562 N GLY A 75 0.220 -8.324 -1.160 1.00 86.85 N
563
+ ATOM 563 O GLY A 75 2.345 -6.906 -0.083 1.00 86.36 O
564
+ ATOM 564 C ILE A 76 3.710 -4.101 -2.033 1.00 89.03 C
565
+ ATOM 565 CA ILE A 76 4.145 -5.524 -1.692 1.00 88.72 C
566
+ ATOM 566 CB ILE A 76 5.536 -5.820 -2.295 1.00 87.43 C
567
+ ATOM 567 CD1 ILE A 76 7.303 -7.655 -2.572 1.00 77.59 C
568
+ ATOM 568 CG1 ILE A 76 5.984 -7.241 -1.935 1.00 80.69 C
569
+ ATOM 569 CG2 ILE A 76 6.561 -4.786 -1.820 1.00 80.24 C
570
+ ATOM 570 N ILE A 76 3.145 -6.474 -2.169 1.00 88.81 N
571
+ ATOM 571 O ILE A 76 3.456 -3.785 -3.198 1.00 88.12 O
572
+ ATOM 572 C PHE A 77 4.588 -1.092 -0.970 1.00 87.78 C
573
+ ATOM 573 CA PHE A 77 3.311 -1.908 -1.126 1.00 88.65 C
574
+ ATOM 574 CB PHE A 77 2.266 -1.447 -0.104 1.00 87.75 C
575
+ ATOM 575 CD1 PHE A 77 -0.098 -1.341 -0.962 1.00 83.83 C
576
+ ATOM 576 CD2 PHE A 77 0.626 -3.336 0.140 1.00 84.39 C
577
+ ATOM 577 CE1 PHE A 77 -1.358 -1.900 -1.156 1.00 84.60 C
578
+ ATOM 578 CE2 PHE A 77 -0.632 -3.901 -0.051 1.00 84.50 C
579
+ ATOM 579 CG PHE A 77 0.904 -2.053 -0.312 1.00 86.59 C
580
+ ATOM 580 CZ PHE A 77 -1.623 -3.181 -0.698 1.00 84.44 C
581
+ ATOM 581 N PHE A 77 3.584 -3.332 -0.973 1.00 88.39 N
582
+ ATOM 582 O PHE A 77 5.368 -1.320 -0.043 1.00 86.26 O
583
+ ATOM 583 C ARG A 78 5.539 2.112 -1.937 1.00 86.49 C
584
+ ATOM 584 CA ARG A 78 5.931 0.640 -1.866 1.00 86.71 C
585
+ ATOM 585 CB ARG A 78 6.889 0.298 -3.009 1.00 85.35 C
586
+ ATOM 586 CD ARG A 78 9.105 0.705 -4.134 1.00 79.52 C
587
+ ATOM 587 CG ARG A 78 8.159 1.133 -3.021 1.00 81.41 C
588
+ ATOM 588 CZ ARG A 78 10.523 -1.244 -4.689 1.00 71.26 C
589
+ ATOM 589 N ARG A 78 4.752 -0.219 -1.908 1.00 87.12 N
590
+ ATOM 590 NE ARG A 78 9.688 -0.607 -3.872 1.00 73.13 N
591
+ ATOM 591 NH1 ARG A 78 10.891 -0.696 -5.843 1.00 60.67 N
592
+ ATOM 592 NH2 ARG A 78 10.994 -2.435 -4.352 1.00 60.80 N
593
+ ATOM 593 O ARG A 78 4.712 2.500 -2.763 1.00 85.25 O
594
+ ATOM 594 C CYS A 79 7.281 4.916 -1.424 1.00 83.22 C
595
+ ATOM 595 CA CYS A 79 5.958 4.263 -1.040 1.00 83.88 C
596
+ ATOM 596 CB CYS A 79 5.494 4.789 0.318 1.00 82.20 C
597
+ ATOM 597 N CYS A 79 6.083 2.809 -1.010 1.00 84.36 N
598
+ ATOM 598 O CYS A 79 8.318 4.625 -0.826 1.00 80.95 O
599
+ ATOM 599 SG CYS A 79 5.376 6.589 0.398 1.00 78.75 S
600
+ ATOM 600 C GLN A 80 8.056 8.018 -2.667 1.00 80.76 C
601
+ ATOM 601 CA GLN A 80 8.353 6.535 -2.864 1.00 80.84 C
602
+ ATOM 602 CB GLN A 80 8.737 6.267 -4.320 1.00 79.06 C
603
+ ATOM 603 CD GLN A 80 9.536 4.584 -6.035 1.00 70.35 C
604
+ ATOM 604 CG GLN A 80 9.264 4.859 -4.568 1.00 73.71 C
605
+ ATOM 605 N GLN A 80 7.212 5.714 -2.476 1.00 81.36 N
606
+ ATOM 606 NE2 GLN A 80 10.528 3.742 -6.306 1.00 62.57 N
607
+ ATOM 607 O GLN A 80 7.062 8.533 -3.184 1.00 78.74 O
608
+ ATOM 608 OE1 GLN A 80 8.859 5.123 -6.917 1.00 65.01 O
609
+ ATOM 609 C ALA A 81 10.058 10.748 -1.697 1.00 77.11 C
610
+ ATOM 610 CA ALA A 81 8.737 10.004 -1.523 1.00 76.97 C
611
+ ATOM 611 CB ALA A 81 8.184 10.229 -0.118 1.00 75.77 C
612
+ ATOM 612 N ALA A 81 8.902 8.575 -1.781 1.00 77.60 N
613
+ ATOM 613 O ALA A 81 11.129 10.196 -1.431 1.00 74.96 O
614
+ ATOM 614 C MET A 82 11.036 13.915 -1.573 1.00 72.26 C
615
+ ATOM 615 CA MET A 82 11.158 12.739 -2.536 1.00 72.01 C
616
+ ATOM 616 CB MET A 82 11.300 13.250 -3.971 1.00 69.85 C
617
+ ATOM 617 CE MET A 82 10.962 12.834 -7.276 1.00 55.19 C
618
+ ATOM 618 CG MET A 82 12.249 12.426 -4.824 1.00 65.68 C
619
+ ATOM 619 N MET A 82 10.008 11.848 -2.419 1.00 72.39 N
620
+ ATOM 620 O MET A 82 10.020 14.612 -1.562 1.00 69.82 O
621
+ ATOM 621 SD MET A 82 12.550 13.180 -6.470 1.00 57.03 S
622
+ ATOM 622 C ASN A 83 12.512 16.324 -0.543 1.00 67.25 C
623
+ ATOM 623 CA ASN A 83 11.989 15.081 0.171 1.00 66.67 C
624
+ ATOM 624 CB ASN A 83 12.830 14.791 1.416 1.00 64.67 C
625
+ ATOM 625 CG ASN A 83 14.309 14.662 1.106 1.00 62.52 C
626
+ ATOM 626 N ASN A 83 11.973 13.922 -0.716 1.00 67.18 N
627
+ ATOM 627 ND2 ASN A 83 15.080 14.191 2.079 1.00 58.28 N
628
+ ATOM 628 O ASN A 83 12.838 16.273 -1.730 1.00 65.23 O
629
+ ATOM 629 OD1 ASN A 83 14.754 14.985 0.002 1.00 59.70 O
630
+ ATOM 630 C ARG A 84 14.245 18.844 -0.860 1.00 66.41 C
631
+ ATOM 631 CA ARG A 84 12.788 18.840 -0.411 1.00 65.42 C
632
+ ATOM 632 CB ARG A 84 12.553 19.952 0.613 1.00 63.28 C
633
+ ATOM 633 CD ARG A 84 10.905 21.439 1.805 1.00 58.65 C
634
+ ATOM 634 CG ARG A 84 11.084 20.240 0.884 1.00 60.36 C
635
+ ATOM 635 CZ ARG A 84 9.047 22.651 2.896 1.00 54.65 C
636
+ ATOM 636 N ARG A 84 12.414 17.543 0.144 1.00 66.09 N
637
+ ATOM 637 NE ARG A 84 9.501 21.652 2.145 1.00 51.37 N
638
+ ATOM 638 NH1 ARG A 84 9.880 23.551 3.405 1.00 41.26 N
639
+ ATOM 639 NH2 ARG A 84 7.749 22.751 3.142 1.00 36.62 N
640
+ ATOM 640 O ARG A 84 14.622 19.602 -1.756 1.00 64.90 O
641
+ ATOM 641 C ASN A 85 16.720 17.076 -1.648 1.00 69.82 C
642
+ ATOM 642 CA ASN A 85 16.437 17.950 -0.430 1.00 69.53 C
643
+ ATOM 643 CB ASN A 85 17.288 17.497 0.759 1.00 67.43 C
644
+ ATOM 644 CG ASN A 85 17.175 18.432 1.947 1.00 63.09 C
645
+ ATOM 645 N ASN A 85 15.020 17.937 -0.079 1.00 70.08 N
646
+ ATOM 646 ND2 ASN A 85 17.298 17.880 3.149 1.00 62.04 N
647
+ ATOM 647 O ASN A 85 17.879 16.884 -2.024 1.00 67.90 O
648
+ ATOM 648 OD1 ASN A 85 16.978 19.639 1.788 1.00 63.71 O
649
+ ATOM 649 C GLY A 86 16.211 14.274 -2.984 1.00 69.06 C
650
+ ATOM 650 CA GLY A 86 15.863 15.699 -3.372 1.00 68.26 C
651
+ ATOM 651 N GLY A 86 15.697 16.579 -2.227 1.00 69.12 N
652
+ ATOM 652 O GLY A 86 16.625 13.479 -3.830 1.00 67.04 O
653
+ ATOM 653 C LYS A 87 15.284 11.680 -1.264 1.00 71.66 C
654
+ ATOM 654 CA LYS A 87 16.522 12.571 -1.233 1.00 71.34 C
655
+ ATOM 655 CB LYS A 87 17.132 12.572 0.169 1.00 69.06 C
656
+ ATOM 656 CD LYS A 87 18.427 11.340 1.941 1.00 62.53 C
657
+ ATOM 657 CE LYS A 87 19.046 10.010 2.351 1.00 53.90 C
658
+ ATOM 658 CG LYS A 87 17.829 11.272 0.542 1.00 64.51 C
659
+ ATOM 659 N LYS A 87 16.201 13.932 -1.654 1.00 71.94 N
660
+ ATOM 660 NZ LYS A 87 19.690 10.090 3.696 1.00 46.40 N
661
+ ATOM 661 O LYS A 87 14.226 12.060 -0.758 1.00 68.92 O
662
+ ATOM 662 C GLU A 88 14.274 8.750 -0.964 1.00 72.58 C
663
+ ATOM 663 CA GLU A 88 14.333 9.721 -2.141 1.00 72.17 C
664
+ ATOM 664 CB GLU A 88 14.470 8.948 -3.454 1.00 69.65 C
665
+ ATOM 665 CD GLU A 88 13.362 7.436 -5.169 1.00 62.80 C
666
+ ATOM 666 CG GLU A 88 13.215 8.188 -3.857 1.00 64.96 C
667
+ ATOM 667 N GLU A 88 15.429 10.671 -1.987 1.00 72.45 N
668
+ ATOM 668 O GLU A 88 15.305 8.242 -0.521 1.00 69.80 O
669
+ ATOM 669 OE1 GLU A 88 14.439 7.522 -5.801 1.00 59.71 O
670
+ ATOM 670 OE2 GLU A 88 12.391 6.757 -5.572 1.00 56.04 O
671
+ ATOM 671 C THR A 89 11.964 6.591 0.207 1.00 75.12 C
672
+ ATOM 672 CA THR A 89 12.983 7.623 0.682 1.00 74.70 C
673
+ ATOM 673 CB THR A 89 12.518 8.233 2.016 1.00 72.47 C
674
+ ATOM 674 CG2 THR A 89 13.577 9.166 2.593 1.00 63.86 C
675
+ ATOM 675 N THR A 89 13.183 8.655 -0.331 1.00 74.79 N
676
+ ATOM 676 O THR A 89 11.071 6.910 -0.581 1.00 73.01 O
677
+ ATOM 677 OG1 THR A 89 11.310 8.975 1.801 1.00 68.24 O
678
+ ATOM 678 C LYS A 90 10.873 3.531 1.439 1.00 78.50 C
679
+ ATOM 679 CA LYS A 90 11.379 4.298 0.221 1.00 77.97 C
680
+ ATOM 680 CB LYS A 90 12.097 3.346 -0.737 1.00 75.84 C
681
+ ATOM 681 CD LYS A 90 13.138 2.968 -2.997 1.00 68.78 C
682
+ ATOM 682 CE LYS A 90 13.552 3.608 -4.315 1.00 60.16 C
683
+ ATOM 683 CG LYS A 90 12.460 3.973 -2.075 1.00 71.52 C
684
+ ATOM 684 N LYS A 90 12.265 5.389 0.618 1.00 77.77 N
685
+ ATOM 685 NZ LYS A 90 14.331 2.662 -5.169 1.00 52.38 N
686
+ ATOM 686 O LYS A 90 11.619 3.310 2.395 1.00 76.73 O
687
+ ATOM 687 C SER A 91 8.389 1.221 1.739 1.00 83.25 C
688
+ ATOM 688 CA SER A 91 9.029 2.434 2.407 1.00 82.77 C
689
+ ATOM 689 CB SER A 91 7.980 3.184 3.229 1.00 81.24 C
690
+ ATOM 690 N SER A 91 9.638 3.321 1.422 1.00 82.36 N
691
+ ATOM 691 O SER A 91 7.621 1.365 0.785 1.00 82.02 O
692
+ ATOM 692 OG SER A 91 8.537 4.352 3.808 1.00 76.21 O
693
+ ATOM 693 C ASN A 92 7.441 -1.952 2.707 1.00 87.17 C
694
+ ATOM 694 CA ASN A 92 8.231 -1.162 1.668 1.00 86.76 C
695
+ ATOM 695 CB ASN A 92 9.359 -2.020 1.092 1.00 84.37 C
696
+ ATOM 696 CG ASN A 92 10.022 -1.382 -0.113 1.00 77.16 C
697
+ ATOM 697 N ASN A 92 8.764 0.076 2.227 1.00 85.83 N
698
+ ATOM 698 ND2 ASN A 92 11.349 -1.363 -0.118 1.00 73.32 N
699
+ ATOM 699 O ASN A 92 7.884 -2.103 3.846 1.00 85.91 O
700
+ ATOM 700 OD1 ASN A 92 9.347 -0.908 -1.030 1.00 73.46 O
701
+ ATOM 701 C TYR A 93 5.106 -4.446 2.465 1.00 89.19 C
702
+ ATOM 702 CA TYR A 93 5.525 -3.170 3.185 1.00 89.73 C
703
+ ATOM 703 CB TYR A 93 4.283 -2.397 3.644 1.00 88.81 C
704
+ ATOM 704 CD1 TYR A 93 4.798 -1.230 5.824 1.00 83.88 C
705
+ ATOM 705 CD2 TYR A 93 4.705 0.083 3.830 1.00 84.65 C
706
+ ATOM 706 CE1 TYR A 93 5.089 -0.092 6.568 1.00 85.45 C
707
+ ATOM 707 CE2 TYR A 93 4.995 1.228 4.565 1.00 86.39 C
708
+ ATOM 708 CG TYR A 93 4.601 -1.160 4.446 1.00 87.11 C
709
+ ATOM 709 CZ TYR A 93 5.185 1.131 5.931 1.00 83.87 C
710
+ ATOM 710 N TYR A 93 6.359 -2.336 2.327 1.00 89.01 N
711
+ ATOM 711 O TYR A 93 4.625 -4.397 1.331 1.00 87.88 O
712
+ ATOM 712 OH TYR A 93 5.473 2.261 6.662 1.00 78.37 O
713
+ ATOM 713 C ARG A 94 3.448 -7.206 3.380 1.00 90.28 C
714
+ ATOM 714 CA ARG A 94 4.737 -6.874 2.636 1.00 90.10 C
715
+ ATOM 715 CB ARG A 94 5.747 -8.010 2.804 1.00 88.46 C
716
+ ATOM 716 CD ARG A 94 6.366 -10.401 2.310 1.00 78.26 C
717
+ ATOM 717 CG ARG A 94 5.276 -9.342 2.241 1.00 81.78 C
718
+ ATOM 718 CZ ARG A 94 6.903 -12.544 1.198 1.00 69.48 C
719
+ ATOM 719 N ARG A 94 5.301 -5.612 3.105 1.00 89.99 N
720
+ ATOM 720 NE ARG A 94 6.066 -11.540 1.446 1.00 70.62 N
721
+ ATOM 721 NH1 ARG A 94 8.111 -12.571 1.747 1.00 50.14 N
722
+ ATOM 722 NH2 ARG A 94 6.527 -13.530 0.396 1.00 46.43 N
723
+ ATOM 723 O ARG A 94 3.476 -7.522 4.572 1.00 89.18 O
724
+ ATOM 724 C VAL A 95 0.546 -8.667 2.998 1.00 88.57 C
725
+ ATOM 725 CA VAL A 95 1.061 -7.261 3.299 1.00 89.28 C
726
+ ATOM 726 CB VAL A 95 0.051 -6.204 2.801 1.00 88.48 C
727
+ ATOM 727 CG1 VAL A 95 -1.337 -6.466 3.386 1.00 85.96 C
728
+ ATOM 728 CG2 VAL A 95 0.529 -4.798 3.161 1.00 84.83 C
729
+ ATOM 729 N VAL A 95 2.374 -7.076 2.691 1.00 89.30 N
730
+ ATOM 730 O VAL A 95 0.468 -9.069 1.835 1.00 86.71 O
731
+ ATOM 731 C ARG A 96 -1.861 -10.590 4.415 1.00 88.48 C
732
+ ATOM 732 CA ARG A 96 -0.435 -10.696 3.886 1.00 88.51 C
733
+ ATOM 733 CB ARG A 96 0.334 -11.767 4.663 1.00 86.60 C
734
+ ATOM 734 CD ARG A 96 2.349 -13.273 4.796 1.00 74.58 C
735
+ ATOM 735 CG ARG A 96 1.677 -12.128 4.050 1.00 78.76 C
736
+ ATOM 736 CZ ARG A 96 4.515 -14.465 4.761 1.00 64.29 C
737
+ ATOM 737 N ARG A 96 0.251 -9.411 3.968 1.00 88.78 N
738
+ ATOM 738 NE ARG A 96 3.703 -13.515 4.306 1.00 66.08 N
739
+ ATOM 739 NH1 ARG A 96 4.124 -15.284 5.730 1.00 47.07 N
740
+ ATOM 740 NH2 ARG A 96 5.728 -14.597 4.244 1.00 42.42 N
741
+ ATOM 741 O ARG A 96 -2.092 -10.015 5.481 1.00 87.01 O
742
+ ATOM 742 C VAL A 97 -4.631 -12.340 4.456 1.00 84.00 C
743
+ ATOM 743 CA VAL A 97 -4.154 -10.976 3.964 1.00 85.51 C
744
+ ATOM 744 CB VAL A 97 -5.022 -10.503 2.777 1.00 83.89 C
745
+ ATOM 745 CG1 VAL A 97 -6.499 -10.470 3.166 1.00 79.13 C
746
+ ATOM 746 CG2 VAL A 97 -4.563 -9.129 2.293 1.00 77.95 C
747
+ ATOM 747 N VAL A 97 -2.742 -11.048 3.601 1.00 85.80 N
748
+ ATOM 748 O VAL A 97 -4.394 -13.360 3.804 1.00 81.22 O
749
+ ATOM 749 C TYR A 98 -7.125 -13.582 6.341 1.00 82.21 C
750
+ ATOM 750 CA TYR A 98 -5.614 -13.657 6.165 1.00 83.73 C
751
+ ATOM 751 CB TYR A 98 -4.948 -13.990 7.503 1.00 80.63 C
752
+ ATOM 752 CD1 TYR A 98 -4.555 -11.827 8.744 1.00 66.42 C
753
+ ATOM 753 CD2 TYR A 98 -6.301 -13.269 9.505 1.00 67.01 C
754
+ ATOM 754 CE1 TYR A 98 -4.852 -10.921 9.759 1.00 62.03 C
755
+ ATOM 755 CE2 TYR A 98 -6.605 -12.371 10.524 1.00 64.21 C
756
+ ATOM 756 CG TYR A 98 -5.274 -13.011 8.604 1.00 73.17 C
757
+ ATOM 757 CZ TYR A 98 -5.877 -11.202 10.641 1.00 60.41 C
758
+ ATOM 758 N TYR A 98 -5.088 -12.407 5.627 1.00 84.35 N
759
+ ATOM 759 O TYR A 98 -7.668 -12.517 6.646 1.00 77.96 O
760
+ ATOM 760 OH TYR A 98 -6.174 -10.311 11.647 1.00 42.45 O
761
+ ATOM 761 C GLN A 99 -9.344 -15.657 7.193 1.00 73.10 C
762
+ ATOM 762 CA GLN A 99 -9.098 -14.789 5.962 1.00 73.91 C
763
+ ATOM 763 CB GLN A 99 -9.677 -15.463 4.719 1.00 70.78 C
764
+ ATOM 764 CD GLN A 99 -11.751 -16.045 3.387 1.00 64.07 C
765
+ ATOM 765 CG GLN A 99 -11.200 -15.497 4.690 1.00 65.65 C
766
+ ATOM 766 N GLN A 99 -7.675 -14.521 5.784 1.00 74.94 N
767
+ ATOM 767 NE2 GLN A 99 -13.069 -16.186 3.313 1.00 53.52 N
768
+ ATOM 768 O GLN A 99 -8.599 -16.607 7.448 1.00 69.04 O
769
+ ATOM 769 OE1 GLN A 99 -10.996 -16.339 2.454 1.00 61.56 O
770
+ ATOM 770 C ILE A 100 -11.205 -17.168 8.647 1.00 65.89 C
771
+ ATOM 771 CA ILE A 100 -10.298 -16.079 9.215 1.00 65.58 C
772
+ ATOM 772 CB ILE A 100 -11.001 -15.352 10.383 1.00 62.43 C
773
+ ATOM 773 CD1 ILE A 100 -10.842 -13.281 11.883 1.00 55.67 C
774
+ ATOM 774 CG1 ILE A 100 -10.137 -14.192 10.889 1.00 56.07 C
775
+ ATOM 775 CG2 ILE A 100 -11.318 -16.332 11.517 1.00 56.43 C
776
+ ATOM 776 N ILE A 100 -9.922 -15.149 8.157 1.00 66.33 N
777
+ ATOM 777 O ILE A 100 -12.173 -16.874 7.942 1.00 63.16 O
778
+ ATOM 778 C PRO A 101 -12.788 -19.542 9.201 1.00 57.71 C
779
+ ATOM 779 CA PRO A 101 -11.533 -19.565 8.331 1.00 56.37 C
780
+ ATOM 780 CB PRO A 101 -10.658 -20.776 8.667 1.00 53.73 C
781
+ ATOM 781 CD PRO A 101 -9.472 -18.702 9.122 1.00 53.28 C
782
+ ATOM 782 CG PRO A 101 -9.334 -20.196 9.049 1.00 52.04 C
783
+ ATOM 783 N PRO A 101 -10.647 -18.427 8.584 1.00 57.89 N
784
+ ATOM 784 O PRO A 101 -12.714 -19.213 10.388 1.00 55.38 O
785
+ ATOM 785 C GLY A 102 -15.751 -19.064 10.442 1.00 51.65 C
786
+ ATOM 786 CA GLY A 102 -15.240 -19.625 9.128 1.00 50.93 C
787
+ ATOM 787 N GLY A 102 -13.961 -19.062 8.724 1.00 51.55 N
788
+ ATOM 788 O GLY A 102 -15.157 -19.302 11.497 1.00 48.95 O
789
+ ATOM 789 C LYS A 103 -18.387 -18.699 10.834 1.00 53.67 C
790
+ ATOM 790 CA LYS A 103 -17.239 -17.973 11.530 1.00 53.62 C
791
+ ATOM 791 CB LYS A 103 -17.727 -16.638 12.093 1.00 50.51 C
792
+ ATOM 792 CD LYS A 103 -17.978 -15.137 14.098 1.00 52.51 C
793
+ ATOM 793 CE LYS A 103 -17.590 -14.901 15.552 1.00 42.45 C
794
+ ATOM 794 CG LYS A 103 -17.317 -16.389 13.537 1.00 49.91 C
795
+ ATOM 795 N LYS A 103 -16.119 -17.765 10.616 1.00 53.28 N
796
+ ATOM 796 NZ LYS A 103 -18.256 -13.689 16.114 1.00 37.46 N
797
+ ATOM 797 O LYS A 103 -18.855 -18.264 9.781 1.00 52.79 O
798
+ ATOM 798 C PRO A 104 -20.851 -19.707 11.282 1.00 47.41 C
799
+ ATOM 799 CA PRO A 104 -19.829 -20.443 10.420 1.00 48.33 C
800
+ ATOM 800 CB PRO A 104 -19.692 -21.902 10.861 1.00 44.22 C
801
+ ATOM 801 CD PRO A 104 -17.596 -20.705 11.150 1.00 48.97 C
802
+ ATOM 802 CG PRO A 104 -18.278 -22.031 11.324 1.00 43.48 C
803
+ ATOM 803 N PRO A 104 -18.471 -19.915 10.578 1.00 47.18 N
804
+ ATOM 804 O PRO A 104 -20.584 -19.416 12.451 1.00 46.58 O
805
+ ATOM 805 C GLU A 105 -23.555 -18.958 9.800 1.00 43.39 C
806
+ ATOM 806 CA GLU A 105 -22.801 -18.968 11.127 1.00 51.24 C
807
+ ATOM 807 CB GLU A 105 -23.397 -17.926 12.078 1.00 40.83 C
808
+ ATOM 808 CD GLU A 105 -23.674 -17.142 14.478 1.00 47.92 C
809
+ ATOM 809 CG GLU A 105 -23.001 -18.126 13.534 1.00 41.50 C
810
+ ATOM 810 N GLU A 105 -21.376 -18.723 10.926 1.00 43.22 N
811
+ ATOM 811 O GLU A 105 -23.249 -18.160 8.912 1.00 41.58 O
812
+ ATOM 812 OE1 GLU A 105 -24.463 -16.291 14.008 1.00 49.57 O
813
+ ATOM 813 OE2 GLU A 105 -23.408 -17.221 15.698 1.00 46.05 O
814
+ TER 814 GLU A 105
815
+ END
2l7u/2l7u_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ohp/2ohp_ligand.mol2 ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:56 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2ohp_ligand
7
+ 33 35 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 65.9590 48.6240 6.1440 N.2 1 6IP -0.4403
14
+ 2 C2 66.8150 48.4670 7.1260 C.2 1 6IP 0.0858
15
+ 3 C3 66.7820 47.3350 7.9340 C.2 1 6IP -0.0267
16
+ 4 C4 67.6920 47.1950 8.9600 C.2 1 6IP -0.0653
17
+ 5 C5 68.6210 48.1910 9.1960 C.2 1 6IP -0.0199
18
+ 6 C6 68.6360 49.3310 8.4000 C.2 1 6IP 0.0959
19
+ 7 C7 69.6430 50.4290 8.6230 C.3 1 6IP 0.0367
20
+ 8 C8 70.4360 50.7520 7.3720 C.3 1 6IP -0.0051
21
+ 9 C9 71.3270 49.6250 6.9150 C.ar 1 6IP -0.0536
22
+ 10 C10 72.3880 49.2050 7.7140 C.ar 1 6IP -0.0751
23
+ 11 C11 73.2320 48.1870 7.3060 C.ar 1 6IP -0.0792
24
+ 12 C12 73.0220 47.5880 6.0700 C.ar 1 6IP -0.0332
25
+ 13 C13 73.6720 46.5570 5.3590 C.2 1 6IP -0.0680
26
+ 14 C14 73.0020 46.3900 4.1450 C.2 1 6IP 0.0181
27
+ 15 N15 71.9850 47.2750 4.0950 N.pl3 1 6IP -0.2830
28
+ 16 C16 71.9680 48.0130 5.2590 C.ar 1 6IP 0.0565
29
+ 17 C17 71.1180 49.0320 5.6730 C.ar 1 6IP -0.0425
30
+ 18 N18 67.7260 49.4530 7.3860 N.pl3 1 6IP -0.2279
31
+ 19 H1 65.2834 47.9031 5.9442 H 1 6IP 0.0230
32
+ 20 H2 66.0379 46.5601 7.7561 H 1 6IP 0.0441
33
+ 21 H3 67.6790 46.3019 9.5830 H 1 6IP 0.0738
34
+ 22 H4 69.3413 48.0828 10.0055 H 1 6IP 0.0420
35
+ 23 H5 70.3415 50.1123 9.4115 H 1 6IP 0.0580
36
+ 24 H6 69.1107 51.3354 8.9471 H 1 6IP 0.0580
37
+ 25 H7 71.0645 51.6314 7.5759 H 1 6IP 0.0448
38
+ 26 H8 69.7288 50.9863 6.5627 H 1 6IP 0.0448
39
+ 27 H9 72.5554 49.6839 8.6720 H 1 6IP 0.0472
40
+ 28 H10 74.0466 47.8611 7.9426 H 1 6IP 0.0528
41
+ 29 H11 74.5402 45.9928 5.6963 H 1 6IP 0.0276
42
+ 30 H12 73.2571 45.6682 3.3705 H 1 6IP 0.0905
43
+ 31 H13 71.3256 47.3822 3.3110 H 1 6IP 0.2255
44
+ 32 H14 70.3036 49.3604 5.0374 H 1 6IP 0.0470
45
+ 33 H15 67.7270 50.3047 6.8067 H 1 6IP 0.2479
46
+ @<TRIPOS>BOND
47
+ 1 1 2 2
48
+ 2 2 3 1
49
+ 3 2 18 1
50
+ 4 3 4 2
51
+ 5 4 5 1
52
+ 6 5 6 2
53
+ 7 6 7 1
54
+ 8 6 18 1
55
+ 9 7 8 1
56
+ 10 8 9 1
57
+ 11 9 10 ar
58
+ 12 9 17 ar
59
+ 13 10 11 ar
60
+ 14 11 12 ar
61
+ 15 12 13 1
62
+ 16 12 16 ar
63
+ 17 13 14 2
64
+ 18 14 15 1
65
+ 19 15 16 1
66
+ 20 16 17 ar
67
+ 21 1 19 1
68
+ 22 3 20 1
69
+ 23 4 21 1
70
+ 24 5 22 1
71
+ 25 7 23 1
72
+ 26 7 24 1
73
+ 27 8 25 1
74
+ 28 8 26 1
75
+ 29 10 27 1
76
+ 30 11 28 1
77
+ 31 13 29 1
78
+ 32 14 30 1
79
+ 33 15 31 1
80
+ 34 17 32 1
81
+ 35 18 33 1
82
+ @<TRIPOS>SUBSTRUCTURE
83
+ 1 6IP 1
84
+
2ohp/2ohp_ligand.sdf ADDED
@@ -0,0 +1,72 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2ohp_ligand
2
+ -I-interpret-
3
+
4
+ 32 34 0 0 0 0 0 0 0 0999 V2000
5
+ 65.9590 48.6240 6.1440 N 0 0 0 0 0
6
+ 66.8150 48.4670 7.1260 C 0 0 0 0 0
7
+ 66.7820 47.3350 7.9340 C 0 0 0 0 0
8
+ 67.6920 47.1950 8.9600 C 0 0 0 0 0
9
+ 68.6210 48.1910 9.1960 C 0 0 0 0 0
10
+ 68.6360 49.3310 8.4000 C 0 0 0 0 0
11
+ 69.6430 50.4290 8.6230 C 0 0 0 0 0
12
+ 70.4360 50.7520 7.3720 C 0 0 0 0 0
13
+ 71.3270 49.6250 6.9150 C 0 0 0 0 0
14
+ 72.3880 49.2050 7.7140 C 0 0 0 0 0
15
+ 73.2320 48.1870 7.3060 C 0 0 0 0 0
16
+ 73.0220 47.5880 6.0700 C 0 0 0 0 0
17
+ 73.6720 46.5570 5.3590 C 0 0 0 0 0
18
+ 73.0020 46.3900 4.1450 C 0 0 0 0 0
19
+ 71.9850 47.2750 4.0950 N 0 0 0 0 0
20
+ 71.9680 48.0130 5.2590 C 0 0 0 0 0
21
+ 71.1180 49.0320 5.6730 C 0 0 0 0 0
22
+ 67.7260 49.4530 7.3860 N 0 0 0 0 0
23
+ 65.9772 49.4756 5.5828 H 0 0 0 0 0
24
+ 66.0372 46.5593 7.7560 H 0 0 0 0 0
25
+ 67.6790 46.3011 9.5836 H 0 0 0 0 0
26
+ 69.3420 48.0827 10.0063 H 0 0 0 0 0
27
+ 70.3433 50.0930 9.3877 H 0 0 0 0 0
28
+ 69.1012 51.3273 8.9191 H 0 0 0 0 0
29
+ 71.0771 51.6030 7.6019 H 0 0 0 0 0
30
+ 69.7209 50.9480 6.5731 H 0 0 0 0 0
31
+ 72.5564 49.6865 8.6773 H 0 0 0 0 0
32
+ 74.0511 47.8592 7.9461 H 0 0 0 0 0
33
+ 74.5410 45.9923 5.6966 H 0 0 0 0 0
34
+ 73.2574 45.6675 3.3698 H 0 0 0 0 0
35
+ 70.2991 49.3622 5.0339 H 0 0 0 0 0
36
+ 67.7270 50.2964 6.8123 H 0 0 0 0 0
37
+ 1 2 2 0 0 0
38
+ 2 3 1 0 0 0
39
+ 2 18 1 0 0 0
40
+ 3 4 2 0 0 0
41
+ 4 5 1 0 0 0
42
+ 5 6 2 0 0 0
43
+ 6 7 1 0 0 0
44
+ 6 18 1 0 0 0
45
+ 7 8 1 0 0 0
46
+ 8 9 1 0 0 0
47
+ 9 10 4 0 0 0
48
+ 9 17 4 0 0 0
49
+ 10 11 4 0 0 0
50
+ 11 12 4 0 0 0
51
+ 12 13 4 0 0 0
52
+ 12 16 4 0 0 0
53
+ 13 14 4 0 0 0
54
+ 14 15 4 0 0 0
55
+ 15 16 4 0 0 0
56
+ 16 17 4 0 0 0
57
+ 1 19 1 0 0 0
58
+ 3 20 1 0 0 0
59
+ 4 21 1 0 0 0
60
+ 5 22 1 0 0 0
61
+ 7 23 1 0 0 0
62
+ 7 24 1 0 0 0
63
+ 8 25 1 0 0 0
64
+ 8 26 1 0 0 0
65
+ 10 27 1 0 0 0
66
+ 11 28 1 0 0 0
67
+ 13 29 1 0 0 0
68
+ 14 30 1 0 0 0
69
+ 17 31 1 0 0 0
70
+ 18 32 1 0 0 0
71
+ M END
72
+ $$$$