Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
a23f431
·
verified ·
1 Parent(s): 6bbcf1f

Add batch 190

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1cp6/1cp6_ligand.mol2 +45 -0
  2. 1cp6/1cp6_ligand.sdf +35 -0
  3. 1cp6/1cp6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1cp6/1cp6_protein_processed_fix.pdb +0 -0
  5. 1eve/1eve_ligand.mol2 +135 -0
  6. 1eve/1eve_ligand.sdf +125 -0
  7. 1eve/1eve_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1eve/1eve_protein_processed_fix.pdb +0 -0
  9. 1f2p/1f2p_ligand.mol2 +62 -0
  10. 1f2p/1f2p_ligand.sdf +54 -0
  11. 1f2p/1f2p_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1f2p/1f2p_protein_processed_fix.pdb +0 -0
  13. 1i5d/1i5d_ligand.mol2 +138 -0
  14. 1i5d/1i5d_ligand.sdf +136 -0
  15. 1i5d/1i5d_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1i5d/1i5d_protein_processed_fix.pdb +0 -0
  17. 1j4r/1j4r_ligand.mol2 +193 -0
  18. 1j4r/1j4r_ligand.sdf +183 -0
  19. 1j4r/1j4r_protein_esmfold_aligned_tr_fix.pdb +835 -0
  20. 1j4r/1j4r_protein_processed_fix.pdb +0 -0
  21. 1jiz/1jiz_ligand.mol2 +113 -0
  22. 1jiz/1jiz_ligand.sdf +103 -0
  23. 1jiz/1jiz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1jiz/1jiz_protein_processed_fix.pdb +0 -0
  25. 1pau/1pau_ligand.mol2 +143 -0
  26. 1pau/1pau_ligand.sdf +139 -0
  27. 1pau/1pau_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1pau/1pau_protein_processed_fix.pdb +0 -0
  29. 1qpb/1qpb_ligand.mol2 +37 -0
  30. 1qpb/1qpb_ligand.sdf +27 -0
  31. 1qpb/1qpb_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1qpb/1qpb_protein_processed_fix.pdb +0 -0
  33. 1sc8/1sc8_ligand.mol2 +131 -0
  34. 1sc8/1sc8_ligand.sdf +119 -0
  35. 1sc8/1sc8_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1sc8/1sc8_protein_processed_fix.pdb +0 -0
  37. 1zeo/1zeo_ligand.mol2 +140 -0
  38. 1zeo/1zeo_ligand.sdf +132 -0
  39. 1zeo/1zeo_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1zeo/1zeo_protein_processed_fix.pdb +0 -0
  41. 2etm/2etm_ligand.mol2 +113 -0
  42. 2etm/2etm_ligand.sdf +103 -0
  43. 2etm/2etm_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 2etm/2etm_protein_processed_fix.pdb +0 -0
  45. 2mkr/2mkr_ligand.mol2 +441 -0
  46. 2mkr/2mkr_ligand.sdf +441 -0
  47. 2mkr/2mkr_protein_esmfold_aligned_tr_fix.pdb +905 -0
  48. 2mkr/2mkr_protein_processed_fix.pdb +0 -0
  49. 2qlq/2qlq_ligand.mol2 +118 -0
  50. 2qlq/2qlq_ligand.sdf +108 -0
1cp6/1cp6_ligand.mol2 ADDED
@@ -0,0 +1,45 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1cp6_ligand
7
+ 15 14 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C2 36.3540 -3.4980 43.2190 C.3 1 BUB -0.0664
14
+ 2 C6 35.1450 -2.8620 42.5590 C.3 1 BUB -0.0645
15
+ 3 C9 34.3800 -2.9180 41.2650 C.3 1 BUB -0.0432
16
+ 4 B12 34.9230 -3.9630 40.2040 B 1 BUB 0.6889
17
+ 5 O15 34.8070 -5.1570 40.8230 O.3 1 BUB -0.4978
18
+ 6 O16 36.2260 -3.9100 39.7140 O.3 1 BUB -0.4978
19
+ 7 H1 36.4852 -3.0773 44.2269 H 1 BUB 0.0229
20
+ 8 H2 37.2511 -3.2928 42.6164 H 1 BUB 0.0229
21
+ 9 H3 36.2023 -4.5850 43.2924 H 1 BUB 0.0229
22
+ 10 H4 35.4029 -1.7941 42.6139 H 1 BUB 0.0251
23
+ 11 H5 34.3541 -3.0863 43.2899 H 1 BUB 0.0251
24
+ 12 H6 34.4138 -1.9188 40.8063 H 1 BUB 0.0143
25
+ 13 H7 33.3372 -3.1798 41.4973 H 1 BUB 0.0143
26
+ 14 H8 33.9301 -5.2446 41.1779 H 1 BUB 0.1666
27
+ 15 H9 36.8382 -3.9835 40.4368 H 1 BUB 0.1666
28
+ @<TRIPOS>BOND
29
+ 1 1 2 1
30
+ 2 2 3 1
31
+ 3 3 4 1
32
+ 4 4 5 1
33
+ 5 4 6 1
34
+ 6 1 7 1
35
+ 7 1 8 1
36
+ 8 1 9 1
37
+ 9 2 10 1
38
+ 10 2 11 1
39
+ 11 3 12 1
40
+ 12 3 13 1
41
+ 13 5 14 1
42
+ 14 6 15 1
43
+ @<TRIPOS>SUBSTRUCTURE
44
+ 1 BUB 1
45
+
1cp6/1cp6_ligand.sdf ADDED
@@ -0,0 +1,35 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1cp6_ligand
2
+ -I-interpret-
3
+
4
+ 15 14 0 0 0 0 0 0 0 0999 V2000
5
+ 36.3540 -3.4980 43.2190 C 0 0 0 0 0
6
+ 35.1450 -2.8620 42.5590 C 0 0 0 0 0
7
+ 34.3800 -2.9180 41.2650 C 0 0 0 0 0
8
+ 34.9230 -3.9630 40.2040 B 0 0 0 0 0
9
+ 34.8070 -5.1570 40.8230 O 0 0 0 0 0
10
+ 36.2260 -3.9100 39.7140 O 0 0 0 0 0
11
+ 36.2024 -4.5750 43.2910 H 0 0 0 0 0
12
+ 37.2421 -3.2940 42.6209 H 0 0 0 0 0
13
+ 36.4830 -3.0803 44.2175 H 0 0 0 0 0
14
+ 35.5855 -1.8769 42.4055 H 0 0 0 0 0
15
+ 34.3902 -3.3496 43.1759 H 0 0 0 0 0
16
+ 34.4678 -1.9328 40.8069 H 0 0 0 0 0
17
+ 33.3645 -3.2251 41.5151 H 0 0 0 0 0
18
+ 33.9209 -5.2455 41.1816 H 0 0 0 0 0
19
+ 36.3626 -3.0746 39.2611 H 0 0 0 0 0
20
+ 1 2 1 0 0 0
21
+ 2 3 1 0 0 0
22
+ 3 4 1 0 0 0
23
+ 4 5 1 0 0 0
24
+ 4 6 1 0 0 0
25
+ 1 7 1 0 0 0
26
+ 1 8 1 0 0 0
27
+ 1 9 1 0 0 0
28
+ 2 10 1 0 0 0
29
+ 2 11 1 0 0 0
30
+ 3 12 1 0 0 0
31
+ 3 13 1 0 0 0
32
+ 5 14 1 0 0 0
33
+ 6 15 1 0 0 0
34
+ M END
35
+ $$$$
1cp6/1cp6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1cp6/1cp6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1eve/1eve_ligand.mol2 ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1eve_ligand
7
+ 58 61 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 1.0570 60.0560 71.2400 C.ar 1 E20 0.1186
14
+ 2 C2 0.1880 61.0790 71.6280 C.ar 1 E20 0.1195
15
+ 3 C3 0.3470 62.4150 71.1710 C.ar 1 E20 -0.0323
16
+ 4 C4 1.4470 62.7200 70.2700 C.ar 1 E20 -0.0400
17
+ 5 C5 2.3060 61.6650 69.8810 C.ar 1 E20 0.0147
18
+ 6 C6 2.1400 60.3710 70.3620 C.ar 1 E20 -0.0289
19
+ 7 C7 3.3650 62.0940 69.0160 C.2 1 E20 0.1224
20
+ 8 C8 3.0860 63.5900 68.7400 C.3 1 E20 0.0400
21
+ 9 C9 1.8390 63.9920 69.5580 C.3 1 E20 -0.0048
22
+ 10 C10 4.1050 64.5760 69.2450 C.3 1 E20 -0.0302
23
+ 11 C11 4.3070 65.8480 68.5330 C.3 1 E20 -0.0291
24
+ 12 C12 5.0060 65.6370 67.1950 C.3 1 E20 -0.0093
25
+ 13 C13 5.1610 66.9190 66.4250 C.3 1 E20 -0.0302
26
+ 14 N14 3.8540 67.6350 66.2370 N.4 1 E20 0.2472
27
+ 15 C15 3.1770 67.9970 67.5350 C.3 1 E20 -0.0302
28
+ 16 C16 3.0040 66.7080 68.3900 C.3 1 E20 -0.0093
29
+ 17 C17 3.7430 68.9430 65.4830 C.3 1 E20 0.0019
30
+ 18 C18 3.9920 68.8470 63.9880 C.ar 1 E20 0.0014
31
+ 19 C19 2.8640 68.6750 63.1260 C.ar 1 E20 -0.0553
32
+ 20 C20 3.0520 68.4320 61.7230 C.ar 1 E20 -0.0684
33
+ 21 C21 4.3450 68.3900 61.1950 C.ar 1 E20 -0.0687
34
+ 22 C22 5.4790 68.5980 62.0460 C.ar 1 E20 -0.0684
35
+ 23 C23 5.3100 68.8690 63.4400 C.ar 1 E20 -0.0553
36
+ 24 O24 4.3250 61.3750 68.6150 O.2 1 E20 -0.3877
37
+ 25 O25 0.8900 58.7620 71.6440 O.3 1 E20 -0.3280
38
+ 26 C26 1.8420 57.6470 71.2650 C.3 1 E20 0.0555
39
+ 27 O27 -0.9250 61.0250 72.3210 O.3 1 E20 -0.3225
40
+ 28 C28 -1.4340 59.8620 72.9280 C.3 1 E20 0.0582
41
+ 29 H1 -0.3388 63.1923 71.4880 H 1 E20 0.0466
42
+ 30 H2 2.8376 59.5948 70.0687 H 1 E20 0.0542
43
+ 31 H3 2.9314 63.7289 67.6598 H 1 E20 0.0539
44
+ 32 H4 2.0834 64.7853 70.2798 H 1 E20 0.0446
45
+ 33 H5 1.0304 64.3351 68.8958 H 1 E20 0.0446
46
+ 34 H6 5.0748 64.0569 69.2511 H 1 E20 0.0296
47
+ 35 H7 3.8186 64.8302 70.2762 H 1 E20 0.0296
48
+ 36 H8 4.9950 66.4401 69.1542 H 1 E20 0.0306
49
+ 37 H9 4.4134 64.9322 66.5933 H 1 E20 0.0320
50
+ 38 H10 6.0038 65.2124 67.3800 H 1 E20 0.0320
51
+ 39 H11 5.5829 66.6882 65.4357 H 1 E20 0.0815
52
+ 40 H12 5.8499 67.5790 66.9726 H 1 E20 0.0815
53
+ 41 H13 3.2744 66.9709 65.7480 H 1 E20 0.2048
54
+ 42 H14 2.1906 68.4371 67.3268 H 1 E20 0.0815
55
+ 43 H15 3.7944 68.7237 68.0834 H 1 E20 0.0815
56
+ 44 H16 2.6747 67.0043 69.3969 H 1 E20 0.0320
57
+ 45 H17 2.2296 66.0842 67.9197 H 1 E20 0.0320
58
+ 46 H18 4.4773 69.6441 65.9065 H 1 E20 0.0980
59
+ 47 H19 2.7280 69.3390 65.6348 H 1 E20 0.0980
60
+ 48 H20 1.8611 68.7283 63.5339 H 1 E20 0.0558
61
+ 49 H21 2.1948 68.2819 61.0767 H 1 E20 0.0599
62
+ 50 H22 4.4908 68.1994 60.1379 H 1 E20 0.0559
63
+ 51 H23 6.4779 68.5493 61.6277 H 1 E20 0.0599
64
+ 52 H24 6.1661 69.0869 64.0683 H 1 E20 0.0558
65
+ 53 H25 1.4954 56.7022 71.7091 H 1 E20 0.0570
66
+ 54 H26 2.8490 57.8810 71.6408 H 1 E20 0.0570
67
+ 55 H27 1.8731 57.5478 70.1699 H 1 E20 0.0570
68
+ 56 H28 -2.3767 60.0996 73.4427 H 1 E20 0.0576
69
+ 57 H29 -0.7045 59.4796 73.6571 H 1 E20 0.0576
70
+ 58 H30 -1.6189 59.0977 72.1588 H 1 E20 0.0576
71
+ @<TRIPOS>BOND
72
+ 1 1 25 1
73
+ 2 1 6 ar
74
+ 3 1 2 ar
75
+ 4 2 27 1
76
+ 5 2 3 ar
77
+ 6 3 4 ar
78
+ 7 4 9 1
79
+ 8 4 5 ar
80
+ 9 5 7 1
81
+ 10 5 6 ar
82
+ 11 7 24 2
83
+ 12 7 8 1
84
+ 13 8 10 1
85
+ 14 8 9 1
86
+ 15 10 11 1
87
+ 16 11 16 1
88
+ 17 11 12 1
89
+ 18 12 13 1
90
+ 19 13 14 1
91
+ 20 14 17 1
92
+ 21 14 15 1
93
+ 22 15 16 1
94
+ 23 17 18 1
95
+ 24 18 23 ar
96
+ 25 18 19 ar
97
+ 26 19 20 ar
98
+ 27 20 21 ar
99
+ 28 21 22 ar
100
+ 29 22 23 ar
101
+ 30 27 28 1
102
+ 31 25 26 1
103
+ 32 3 29 1
104
+ 33 6 30 1
105
+ 34 8 31 1
106
+ 35 9 32 1
107
+ 36 9 33 1
108
+ 37 10 34 1
109
+ 38 10 35 1
110
+ 39 11 36 1
111
+ 40 12 37 1
112
+ 41 12 38 1
113
+ 42 13 39 1
114
+ 43 13 40 1
115
+ 44 14 41 1
116
+ 45 15 42 1
117
+ 46 15 43 1
118
+ 47 16 44 1
119
+ 48 16 45 1
120
+ 49 17 46 1
121
+ 50 17 47 1
122
+ 51 19 48 1
123
+ 52 20 49 1
124
+ 53 21 50 1
125
+ 54 22 51 1
126
+ 55 23 52 1
127
+ 56 26 53 1
128
+ 57 26 54 1
129
+ 58 26 55 1
130
+ 59 28 56 1
131
+ 60 28 57 1
132
+ 61 28 58 1
133
+ @<TRIPOS>SUBSTRUCTURE
134
+ 1 E20 1
135
+
1eve/1eve_ligand.sdf ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1eve_ligand
2
+ -I-interpret-
3
+
4
+ 58 61 0 0 0 0 0 0 0 0999 V2000
5
+ 1.0570 60.0560 71.2400 C 0 0 0 0 0
6
+ 0.1880 61.0790 71.6280 C 0 0 0 0 0
7
+ 0.3470 62.4150 71.1710 C 0 0 0 0 0
8
+ 1.4470 62.7200 70.2700 C 0 0 0 0 0
9
+ 2.3060 61.6650 69.8810 C 0 0 0 0 0
10
+ 2.1400 60.3710 70.3620 C 0 0 0 0 0
11
+ 3.3650 62.0940 69.0160 C 0 0 0 0 0
12
+ 3.0860 63.5900 68.7400 C 0 0 0 0 0
13
+ 1.8390 63.9920 69.5580 C 0 0 0 0 0
14
+ 4.1050 64.5760 69.2450 C 0 0 0 0 0
15
+ 4.3070 65.8480 68.5330 C 0 0 0 0 0
16
+ 5.0060 65.6370 67.1950 C 0 0 0 0 0
17
+ 5.1610 66.9190 66.4250 C 0 0 0 0 0
18
+ 3.8540 67.6350 66.2370 N 0 3 0 0 0
19
+ 3.1770 67.9970 67.5350 C 0 0 0 0 0
20
+ 3.0040 66.7080 68.3900 C 0 0 0 0 0
21
+ 3.7430 68.9430 65.4830 C 0 0 0 0 0
22
+ 3.9920 68.8470 63.9880 C 0 0 0 0 0
23
+ 2.8640 68.6750 63.1260 C 0 0 0 0 0
24
+ 3.0520 68.4320 61.7230 C 0 0 0 0 0
25
+ 4.3450 68.3900 61.1950 C 0 0 0 0 0
26
+ 5.4790 68.5980 62.0460 C 0 0 0 0 0
27
+ 5.3100 68.8690 63.4400 C 0 0 0 0 0
28
+ 4.3250 61.3750 68.6150 O 0 0 0 0 0
29
+ 0.8900 58.7620 71.6440 O 0 0 0 0 0
30
+ 1.8420 57.6470 71.2650 C 0 0 0 0 0
31
+ -0.9250 61.0250 72.3210 O 0 0 0 0 0
32
+ -1.4340 59.8620 72.9280 C 0 0 0 0 0
33
+ -0.3426 63.1966 71.4898 H 0 0 0 0 0
34
+ 2.8414 59.5905 70.0671 H 0 0 0 0 0
35
+ 3.0338 63.6441 67.6526 H 0 0 0 0 0
36
+ 2.0437 64.8082 70.2508 H 0 0 0 0 0
37
+ 1.0374 64.3780 68.9283 H 0 0 0 0 0
38
+ 5.0586 64.0560 69.1534 H 0 0 0 0 0
39
+ 3.7397 64.8679 70.2296 H 0 0 0 0 0
40
+ 4.9704 66.4391 69.1644 H 0 0 0 0 0
41
+ 4.3985 64.9557 66.5994 H 0 0 0 0 0
42
+ 6.0010 65.2380 67.3921 H 0 0 0 0 0
43
+ 5.5568 66.6748 65.4392 H 0 0 0 0 0
44
+ 5.8260 67.5731 66.9890 H 0 0 0 0 0
45
+ 3.4450 66.8973 65.6635 H 0 0 0 0 0
46
+ 2.2011 68.4377 67.3312 H 0 0 0 0 0
47
+ 3.7847 68.7207 68.0782 H 0 0 0 0 0
48
+ 2.7174 67.0247 69.3928 H 0 0 0 0 0
49
+ 2.2635 66.0865 67.8865 H 0 0 0 0 0
50
+ 4.5092 69.6045 65.8872 H 0 0 0 0 0
51
+ 2.7181 69.2922 65.6089 H 0 0 0 0 0
52
+ 1.8555 68.7286 63.5362 H 0 0 0 0 0
53
+ 2.1900 68.2810 61.0731 H 0 0 0 0 0
54
+ 4.4916 68.1983 60.1320 H 0 0 0 0 0
55
+ 6.4834 68.5490 61.6254 H 0 0 0 0 0
56
+ 6.1708 69.0881 64.0718 H 0 0 0 0 0
57
+ 1.8720 57.5497 70.1798 H 0 0 0 0 0
58
+ 2.8394 57.8801 71.6378 H 0 0 0 0 0
59
+ 1.4975 56.7114 71.7056 H 0 0 0 0 0
60
+ -1.6167 59.1055 72.1648 H 0 0 0 0 0
61
+ -0.7102 59.4840 73.6501 H 0 0 0 0 0
62
+ -2.3680 60.0987 73.4377 H 0 0 0 0 0
63
+ 1 25 1 0 0 0
64
+ 1 6 4 0 0 0
65
+ 1 2 4 0 0 0
66
+ 2 27 1 0 0 0
67
+ 2 3 4 0 0 0
68
+ 3 4 4 0 0 0
69
+ 4 9 1 0 0 0
70
+ 4 5 4 0 0 0
71
+ 5 7 1 0 0 0
72
+ 5 6 4 0 0 0
73
+ 7 24 2 0 0 0
74
+ 7 8 1 0 0 0
75
+ 8 10 1 0 0 0
76
+ 8 9 1 0 0 0
77
+ 10 11 1 0 0 0
78
+ 11 16 1 0 0 0
79
+ 11 12 1 0 0 0
80
+ 12 13 1 0 0 0
81
+ 13 14 1 0 0 0
82
+ 14 17 1 0 0 0
83
+ 14 15 1 0 0 0
84
+ 15 16 1 0 0 0
85
+ 17 18 1 0 0 0
86
+ 18 23 4 0 0 0
87
+ 18 19 4 0 0 0
88
+ 19 20 4 0 0 0
89
+ 20 21 4 0 0 0
90
+ 21 22 4 0 0 0
91
+ 22 23 4 0 0 0
92
+ 27 28 1 0 0 0
93
+ 25 26 1 0 0 0
94
+ 3 29 1 0 0 0
95
+ 6 30 1 0 0 0
96
+ 8 31 1 0 0 0
97
+ 9 32 1 0 0 0
98
+ 9 33 1 0 0 0
99
+ 10 34 1 0 0 0
100
+ 10 35 1 0 0 0
101
+ 11 36 1 0 0 0
102
+ 12 37 1 0 0 0
103
+ 12 38 1 0 0 0
104
+ 13 39 1 0 0 0
105
+ 13 40 1 0 0 0
106
+ 14 41 1 0 0 0
107
+ 15 42 1 0 0 0
108
+ 15 43 1 0 0 0
109
+ 16 44 1 0 0 0
110
+ 16 45 1 0 0 0
111
+ 17 46 1 0 0 0
112
+ 17 47 1 0 0 0
113
+ 19 48 1 0 0 0
114
+ 20 49 1 0 0 0
115
+ 21 50 1 0 0 0
116
+ 22 51 1 0 0 0
117
+ 23 52 1 0 0 0
118
+ 26 53 1 0 0 0
119
+ 26 54 1 0 0 0
120
+ 26 55 1 0 0 0
121
+ 28 56 1 0 0 0
122
+ 28 57 1 0 0 0
123
+ 28 58 1 0 0 0
124
+ M END
125
+ $$$$
1eve/1eve_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1eve/1eve_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1f2p/1f2p_ligand.mol2 ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1f2p_ligand
7
+ 23 23 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 16.1820 15.9410 52.1520 N.4 1 PHE 0.2341
14
+ 2 CA 15.0890 16.9300 51.8910 C.3 1 PHE 0.0378
15
+ 3 C 13.7800 16.2360 51.6750 C.2 1 PHE 0.0866
16
+ 4 O 13.7260 14.9820 51.6430 O.co2 1 PHE -0.5641
17
+ 5 CB 15.3790 17.7650 50.6390 C.3 1 PHE 0.0361
18
+ 6 CG 16.7610 18.2720 50.5890 C.ar 1 PHE -0.0360
19
+ 7 CD1 17.1930 19.2250 51.5010 C.ar 1 PHE -0.0600
20
+ 8 CD2 17.6780 17.7290 49.6830 C.ar 1 PHE -0.0600
21
+ 9 CE1 18.5420 19.6340 51.5150 C.ar 1 PHE -0.0686
22
+ 10 CE2 19.0110 18.1270 49.6930 C.ar 1 PHE -0.0686
23
+ 11 CZ 19.4480 19.0670 50.5950 C.ar 1 PHE -0.0687
24
+ 12 OXT 12.8170 17.0050 51.5210 O.co2 1 PHE -0.5641
25
+ 13 H1 17.0515 16.4308 52.2940 H 1 PHE 0.2012
26
+ 14 H2 16.2705 15.3216 51.3617 H 1 PHE 0.2012
27
+ 15 H3 15.9601 15.4046 52.9761 H 1 PHE 0.2012
28
+ 16 H4 15.0071 17.5982 52.7609 H 1 PHE 0.1048
29
+ 17 H5 14.6908 18.6230 50.6234 H 1 PHE 0.0500
30
+ 18 H6 15.2039 17.1383 49.7521 H 1 PHE 0.0500
31
+ 19 H7 16.4906 19.6563 52.2050 H 1 PHE 0.0557
32
+ 20 H8 17.3458 16.9888 48.9641 H 1 PHE 0.0557
33
+ 21 H9 18.8801 20.3782 52.2270 H 1 PHE 0.0599
34
+ 22 H10 19.7085 17.6933 48.9856 H 1 PHE 0.0599
35
+ 23 H11 20.4881 19.3724 50.5994 H 1 PHE 0.0559
36
+ @<TRIPOS>BOND
37
+ 1 2 3 1
38
+ 2 2 5 1
39
+ 3 2 1 1
40
+ 4 5 6 1
41
+ 5 6 8 ar
42
+ 6 6 7 ar
43
+ 7 7 9 ar
44
+ 8 9 11 ar
45
+ 9 11 10 ar
46
+ 10 10 8 ar
47
+ 11 3 12 ar
48
+ 12 3 4 ar
49
+ 13 1 13 1
50
+ 14 1 14 1
51
+ 15 1 15 1
52
+ 16 2 16 1
53
+ 17 5 17 1
54
+ 18 5 18 1
55
+ 19 7 19 1
56
+ 20 8 20 1
57
+ 21 9 21 1
58
+ 22 10 22 1
59
+ 23 11 23 1
60
+ @<TRIPOS>SUBSTRUCTURE
61
+ 1 PHE 1
62
+
1f2p/1f2p_ligand.sdf ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1f2p_ligand
2
+ -I-interpret-
3
+
4
+ 24 24 0 0 0 0 0 0 0 0999 V2000
5
+ 16.1820 15.9410 52.1520 N 0 3 0 0 0
6
+ 15.0890 16.9300 51.8910 C 0 0 0 0 0
7
+ 13.7800 16.2360 51.6750 C 0 0 0 0 0
8
+ 13.7260 14.9820 51.6430 O 0 0 0 0 0
9
+ 15.3790 17.7650 50.6390 C 0 0 0 0 0
10
+ 16.7610 18.2720 50.5890 C 0 0 0 0 0
11
+ 17.1930 19.2250 51.5010 C 0 0 0 0 0
12
+ 17.6780 17.7290 49.6830 C 0 0 0 0 0
13
+ 18.5420 19.6340 51.5150 C 0 0 0 0 0
14
+ 19.0110 18.1270 49.6930 C 0 0 0 0 0
15
+ 19.4480 19.0670 50.5950 C 0 0 0 0 0
16
+ 12.8170 17.0050 51.5210 O 0 0 0 0 0
17
+ 15.9592 15.4029 52.9894 H 0 0 0 0 0
18
+ 16.2666 15.3111 51.3542 H 0 0 0 0 0
19
+ 17.0623 16.4374 52.2897 H 0 0 0 0 0
20
+ 15.0387 17.5756 52.7678 H 0 0 0 0 0
21
+ 14.6035 14.6212 51.7894 H 0 0 0 0 0
22
+ 14.7109 18.6261 50.6535 H 0 0 0 0 0
23
+ 15.2306 17.1225 49.7711 H 0 0 0 0 0
24
+ 16.4867 19.6587 52.2089 H 0 0 0 0 0
25
+ 17.3440 16.9847 48.9601 H 0 0 0 0 0
26
+ 18.8820 20.3823 52.2310 H 0 0 0 0 0
27
+ 19.7124 17.6909 48.9817 H 0 0 0 0 0
28
+ 20.4938 19.3741 50.5994 H 0 0 0 0 0
29
+ 2 3 1 0 0 0
30
+ 2 5 1 0 0 0
31
+ 2 1 1 0 0 0
32
+ 5 6 1 0 0 0
33
+ 6 8 4 0 0 0
34
+ 6 7 4 0 0 0
35
+ 7 9 4 0 0 0
36
+ 9 11 4 0 0 0
37
+ 11 10 4 0 0 0
38
+ 10 8 4 0 0 0
39
+ 3 12 2 0 0 0
40
+ 3 4 1 0 0 0
41
+ 1 13 1 0 0 0
42
+ 1 14 1 0 0 0
43
+ 1 15 1 0 0 0
44
+ 2 16 1 0 0 0
45
+ 4 17 1 0 0 0
46
+ 5 18 1 0 0 0
47
+ 5 19 1 0 0 0
48
+ 7 20 1 0 0 0
49
+ 8 21 1 0 0 0
50
+ 9 22 1 0 0 0
51
+ 10 23 1 0 0 0
52
+ 11 24 1 0 0 0
53
+ M END
54
+ $$$$
1f2p/1f2p_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1f2p/1f2p_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1i5d/1i5d_ligand.mol2 ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1i5d_ligand
7
+ 59 63 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 PG 12.1780 64.5720 12.7620 P.3 1 128 0.1879
14
+ 2 O1G 13.1050 64.5400 11.5480 O.co2 1 128 -0.6091
15
+ 3 O2G 12.7400 63.7060 13.8820 O.co2 1 128 -0.6091
16
+ 4 O3G 11.6130 65.9720 13.2030 O.co2 1 128 -0.6091
17
+ 5 PB 9.5060 64.0440 11.1990 P.3 1 128 0.3553
18
+ 6 O1B 10.3010 64.6990 10.0500 O.co2 1 128 -0.5652
19
+ 7 O2B 8.3090 64.8320 11.7130 O.co2 1 128 -0.5652
20
+ 8 O3B 10.6490 63.8520 12.3410 O.3 1 128 -0.1546
21
+ 9 PA 7.8640 61.4410 11.0150 P.3 1 128 0.3266
22
+ 10 O1A 7.0760 61.9200 12.2900 O.co2 1 128 -0.5692
23
+ 11 O2A 6.9540 60.8850 9.9500 O.co2 1 128 -0.5692
24
+ 12 O3A 8.7200 62.6840 10.5060 O.3 1 128 -0.1171
25
+ 13 O5 9.0710 60.5870 11.7460 O.3 1 128 -0.2441
26
+ 14 C5 9.9570 61.1950 12.7960 C.3 1 128 0.1131
27
+ 15 C4 11.3010 60.3000 12.7550 C.3 1 128 0.1175
28
+ 16 O4 11.6380 59.7580 14.0390 O.3 1 128 -0.3365
29
+ 17 C3 11.3720 59.1400 11.9020 C.3 1 128 0.1010
30
+ 18 O3 12.5940 59.2620 11.2030 O.3 1 128 -0.4077
31
+ 19 C2 11.5850 57.9050 12.8030 C.3 1 128 0.1251
32
+ 20 O2 12.4820 56.9460 12.1990 O.3 1 128 -0.4054
33
+ 21 C1 12.1220 58.4460 14.1650 C.3 1 128 0.1996
34
+ 22 N9 11.3120 57.7780 15.3770 N.pl3 1 128 -0.1920
35
+ 23 C8 11.7570 57.6760 16.6650 C.2 1 128 0.1123
36
+ 24 N7 10.8420 57.0700 17.4330 N.2 1 128 -0.2958
37
+ 25 C5 9.8150 56.7830 16.6290 C.ar 1 128 0.1045
38
+ 26 C6 8.5650 56.1390 16.9420 C.ar 1 128 0.1298
39
+ 27 N6 8.3290 55.7170 18.1980 N.pl3 1 128 -0.3152
40
+ 28 N1 7.6230 55.9430 15.9350 N.ar 1 128 -0.2698
41
+ 29 C2 7.9390 56.3930 14.6930 C.ar 1 128 0.0533
42
+ 30 N3 9.1090 57.0010 14.4060 N.ar 1 128 -0.2714
43
+ 31 C4 10.0840 57.2220 15.3390 C.ar 1 128 0.1613
44
+ 32 C1F 13.0430 57.8510 11.1310 C.3 1 128 0.2110
45
+ 33 C2F 12.6970 57.1050 9.9280 C.2 1 128 0.2069
46
+ 34 C3F 13.6280 56.7380 9.0190 C.2 1 128 0.0587
47
+ 35 C4F 14.9570 56.9910 9.1040 C.2 1 128 0.2783
48
+ 36 C5F 15.3650 57.6800 10.2260 C.2 1 128 0.0740
49
+ 37 C6F 14.4590 58.1310 11.2670 C.3 1 128 0.2630
50
+ 38 N2F 11.3460 56.7280 9.6490 N.2 1 128 0.3015
51
+ 39 N4F 15.8890 56.6440 8.2310 N.2 1 128 0.3272
52
+ 40 N6F 15.0500 58.8120 12.3330 N.2 1 128 0.3140
53
+ 41 O2F 10.4150 56.9910 10.3630 O.2 1 128 0.1726
54
+ 42 O3F 11.0780 56.1170 8.6390 O.2 1 128 0.1726
55
+ 43 O4F 17.0600 56.9080 8.3670 O.2 1 128 0.1744
56
+ 44 O5F 15.6130 56.0570 7.2360 O.2 1 128 0.1744
57
+ 45 O6F 16.2500 58.9760 12.3220 O.2 1 128 0.1908
58
+ 46 O7F 14.4640 59.2620 13.2670 O.2 1 128 0.1908
59
+ 47 H1 9.4819 61.1386 13.7865 H 1 128 0.0648
60
+ 48 H2 10.1811 62.2448 12.5560 H 1 128 0.0648
61
+ 49 H3 12.0995 60.9871 12.4384 H 1 128 0.0650
62
+ 50 H4 10.4971 59.0447 11.2422 H 1 128 0.0633
63
+ 51 H5 10.6181 57.4076 12.9696 H 1 128 0.0661
64
+ 52 H6 13.2116 58.3603 14.2887 H 1 128 0.0995
65
+ 53 H7 12.7217 58.0373 17.0181 H 1 128 0.1349
66
+ 54 H8 7.4370 55.2559 18.4273 H 1 128 0.1820
67
+ 55 H9 9.0404 55.8551 18.9299 H 1 128 0.1820
68
+ 56 H10 7.2177 56.2574 13.8952 H 1 128 0.0996
69
+ 57 H11 13.2803 56.1922 8.1431 H 1 128 0.1304
70
+ 58 H12 16.4260 57.8982 10.3378 H 1 128 0.1572
71
+ 59 H13 14.5780 57.1830 11.8121 H 1 128 0.0988
72
+ @<TRIPOS>BOND
73
+ 1 1 2 ar
74
+ 2 1 3 ar
75
+ 3 1 4 ar
76
+ 4 8 1 1
77
+ 5 5 6 ar
78
+ 6 5 7 ar
79
+ 7 5 8 1
80
+ 8 12 5 1
81
+ 9 9 10 ar
82
+ 10 9 11 ar
83
+ 11 9 12 1
84
+ 12 9 13 1
85
+ 13 13 14 1
86
+ 14 14 15 1
87
+ 15 15 16 1
88
+ 16 15 17 1
89
+ 17 16 21 1
90
+ 18 17 18 1
91
+ 19 17 19 1
92
+ 20 18 32 1
93
+ 21 19 20 1
94
+ 22 19 21 1
95
+ 23 20 32 1
96
+ 24 21 22 1
97
+ 25 22 23 1
98
+ 26 22 31 1
99
+ 27 23 24 2
100
+ 28 24 25 1
101
+ 29 25 26 ar
102
+ 30 25 31 ar
103
+ 31 26 27 1
104
+ 32 26 28 ar
105
+ 33 28 29 ar
106
+ 34 29 30 ar
107
+ 35 30 31 ar
108
+ 36 32 33 1
109
+ 37 32 37 1
110
+ 38 33 34 2
111
+ 39 33 38 1
112
+ 40 34 35 1
113
+ 41 35 36 2
114
+ 42 35 39 1
115
+ 43 36 37 1
116
+ 44 37 40 1
117
+ 45 38 41 2
118
+ 46 38 42 2
119
+ 47 39 43 2
120
+ 48 39 44 2
121
+ 49 40 45 2
122
+ 50 40 46 2
123
+ 51 14 47 1
124
+ 52 14 48 1
125
+ 53 15 49 1
126
+ 54 17 50 1
127
+ 55 19 51 1
128
+ 56 21 52 1
129
+ 57 23 53 1
130
+ 58 27 54 1
131
+ 59 27 55 1
132
+ 60 29 56 1
133
+ 61 34 57 1
134
+ 62 36 58 1
135
+ 63 37 59 1
136
+ @<TRIPOS>SUBSTRUCTURE
137
+ 1 128 1
138
+
1i5d/1i5d_ligand.sdf ADDED
@@ -0,0 +1,136 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1i5d_ligand
2
+ -I-interpret-
3
+
4
+ 63 67 0 0 0 0 0 0 0 0999 V2000
5
+ 12.1780 64.5720 12.7620 P 0 0 0 0 0
6
+ 13.1050 64.5400 11.5480 O 0 0 0 0 0
7
+ 12.7400 63.7060 13.8820 O 0 0 0 0 0
8
+ 11.6130 65.9720 13.2030 O 0 0 0 0 0
9
+ 9.5060 64.0440 11.1990 P 0 0 0 0 0
10
+ 10.3010 64.6990 10.0500 O 0 0 0 0 0
11
+ 8.3090 64.8320 11.7130 O 0 0 0 0 0
12
+ 10.6490 63.8520 12.3410 O 0 0 0 0 0
13
+ 7.8640 61.4410 11.0150 P 0 0 0 0 0
14
+ 7.0760 61.9200 12.2900 O 0 0 0 0 0
15
+ 6.9540 60.8850 9.9500 O 0 0 0 0 0
16
+ 8.7200 62.6840 10.5060 O 0 0 0 0 0
17
+ 9.0710 60.5870 11.7460 O 0 0 0 0 0
18
+ 9.9570 61.1950 12.7960 C 0 0 0 0 0
19
+ 11.3010 60.3000 12.7550 C 0 0 0 0 0
20
+ 11.6380 59.7580 14.0390 O 0 0 0 0 0
21
+ 11.3720 59.1400 11.9020 C 0 0 0 0 0
22
+ 12.5940 59.2620 11.2030 O 0 0 0 0 0
23
+ 11.5850 57.9050 12.8030 C 0 0 0 0 0
24
+ 12.4820 56.9460 12.1990 O 0 0 0 0 0
25
+ 12.1220 58.4460 14.1650 C 0 0 0 0 0
26
+ 11.3120 57.7780 15.3770 N 0 0 0 0 0
27
+ 11.7570 57.6760 16.6650 C 0 0 0 0 0
28
+ 10.8420 57.0700 17.4330 N 0 0 0 0 0
29
+ 9.8150 56.7830 16.6290 C 0 0 0 0 0
30
+ 8.5650 56.1390 16.9420 C 0 0 0 0 0
31
+ 8.3290 55.7170 18.1980 N 0 0 0 0 0
32
+ 7.6230 55.9430 15.9350 N 0 0 0 0 0
33
+ 7.9390 56.3930 14.6930 C 0 0 0 0 0
34
+ 9.1090 57.0010 14.4060 N 0 0 0 0 0
35
+ 10.0840 57.2220 15.3390 C 0 0 0 0 0
36
+ 13.0430 57.8510 11.1310 C 0 0 0 0 0
37
+ 12.6970 57.1050 9.9280 C 0 0 0 0 0
38
+ 13.6280 56.7380 9.0190 C 0 0 0 0 0
39
+ 14.9570 56.9910 9.1040 C 0 0 0 0 0
40
+ 15.3650 57.6800 10.2260 C 0 0 0 0 0
41
+ 14.4590 58.1310 11.2670 C 0 0 0 0 0
42
+ 11.3460 56.7280 9.6490 N 0 0 0 0 0
43
+ 15.8890 56.6440 8.2310 N 0 0 0 0 0
44
+ 15.0500 58.8120 12.3330 N 0 0 0 0 0
45
+ 10.4150 56.9910 10.3630 O 0 0 0 0 0
46
+ 11.0780 56.1170 8.6390 O 0 0 0 0 0
47
+ 17.0600 56.9080 8.3670 O 0 0 0 0 0
48
+ 15.6130 56.0570 7.2360 O 0 0 0 0 0
49
+ 16.2500 58.9760 12.3220 O 0 0 0 0 0
50
+ 14.4640 59.2620 13.2670 O 0 0 0 0 0
51
+ 12.7378 65.0896 10.8518 H 0 0 0 0 0
52
+ 11.2839 66.4402 12.4322 H 0 0 0 0 0
53
+ 11.0302 64.1268 9.8001 H 0 0 0 0 0
54
+ 7.6958 62.2645 12.9372 H 0 0 0 0 0
55
+ 9.4897 61.1871 13.7807 H 0 0 0 0 0
56
+ 10.1601 62.2480 12.6007 H 0 0 0 0 0
57
+ 11.9671 61.0643 12.3547 H 0 0 0 0 0
58
+ 10.4875 59.0557 11.2705 H 0 0 0 0 0
59
+ 10.6524 57.3598 12.9485 H 0 0 0 0 0
60
+ 13.1855 58.2935 14.3490 H 0 0 0 0 0
61
+ 12.7226 58.0376 17.0184 H 0 0 0 0 0
62
+ 9.0335 55.8538 18.9228 H 0 0 0 0 0
63
+ 7.4456 55.2604 18.4251 H 0 0 0 0 0
64
+ 7.2138 56.2567 13.8908 H 0 0 0 0 0
65
+ 13.2800 56.1917 8.1423 H 0 0 0 0 0
66
+ 16.4270 57.8984 10.3379 H 0 0 0 0 0
67
+ 13.5691 58.3328 11.8632 H 0 0 0 0 0
68
+ 1 2 1 0 0 0
69
+ 1 3 2 0 0 0
70
+ 1 4 1 0 0 0
71
+ 8 1 1 0 0 0
72
+ 5 6 1 0 0 0
73
+ 5 7 2 0 0 0
74
+ 5 8 1 0 0 0
75
+ 12 5 1 0 0 0
76
+ 9 10 1 0 0 0
77
+ 9 11 2 0 0 0
78
+ 9 12 1 0 0 0
79
+ 9 13 1 0 0 0
80
+ 13 14 1 0 0 0
81
+ 14 15 1 0 0 0
82
+ 15 16 1 0 0 0
83
+ 15 17 1 0 0 0
84
+ 16 21 1 0 0 0
85
+ 17 18 1 0 0 0
86
+ 17 19 1 0 0 0
87
+ 18 32 1 0 0 0
88
+ 19 20 1 0 0 0
89
+ 19 21 1 0 0 0
90
+ 20 32 1 0 0 0
91
+ 21 22 1 0 0 0
92
+ 22 23 4 0 0 0
93
+ 22 31 4 0 0 0
94
+ 23 24 4 0 0 0
95
+ 24 25 4 0 0 0
96
+ 25 26 4 0 0 0
97
+ 25 31 4 0 0 0
98
+ 26 27 1 0 0 0
99
+ 26 28 4 0 0 0
100
+ 28 29 4 0 0 0
101
+ 29 30 4 0 0 0
102
+ 30 31 4 0 0 0
103
+ 32 33 1 0 0 0
104
+ 32 37 1 0 0 0
105
+ 33 34 2 0 0 0
106
+ 33 38 1 0 0 0
107
+ 34 35 1 0 0 0
108
+ 35 36 2 0 0 0
109
+ 35 39 1 0 0 0
110
+ 36 37 1 0 0 0
111
+ 37 40 1 0 0 0
112
+ 38 41 2 0 0 0
113
+ 38 42 2 0 0 0
114
+ 39 43 2 0 0 0
115
+ 39 44 2 0 0 0
116
+ 40 45 2 0 0 0
117
+ 40 46 2 0 0 0
118
+ 2 47 1 0 0 0
119
+ 4 48 1 0 0 0
120
+ 6 49 1 0 0 0
121
+ 10 50 1 0 0 0
122
+ 14 51 1 0 0 0
123
+ 14 52 1 0 0 0
124
+ 15 53 1 0 0 0
125
+ 17 54 1 0 0 0
126
+ 19 55 1 0 0 0
127
+ 21 56 1 0 0 0
128
+ 23 57 1 0 0 0
129
+ 27 58 1 0 0 0
130
+ 27 59 1 0 0 0
131
+ 29 60 1 0 0 0
132
+ 34 61 1 0 0 0
133
+ 36 62 1 0 0 0
134
+ 37 63 1 0 0 0
135
+ M END
136
+ $$$$
1i5d/1i5d_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1i5d/1i5d_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1j4r/1j4r_ligand.mol2 ADDED
@@ -0,0 +1,193 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1j4r_ligand
7
+ 87 90 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C01 26.1080 12.5010 25.8480 C.ar 1 001 -0.0140
14
+ 2 C02 25.4980 13.4760 26.6600 C.ar 1 001 -0.0220
15
+ 3 C03 26.0770 13.8120 27.9100 C.ar 1 001 0.1508
16
+ 4 C04 27.2710 13.1660 28.3470 C.ar 1 001 0.1958
17
+ 5 C05 27.8790 12.1900 27.5380 C.ar 1 001 0.1508
18
+ 6 C06 27.3000 11.8610 26.2890 C.ar 1 001 -0.0220
19
+ 7 O03 25.4930 14.7690 28.7090 O.3 1 001 -0.3169
20
+ 8 C07 24.3180 15.4540 28.2530 C.3 1 001 0.0582
21
+ 9 O04 27.8620 13.5160 29.5560 O.3 1 001 -0.2969
22
+ 10 C08 27.0810 13.3660 30.7660 C.3 1 001 0.0663
23
+ 11 O05 29.0040 11.5230 28.0010 O.3 1 001 -0.3169
24
+ 12 C09 29.8390 10.8120 27.0790 C.3 1 001 0.0582
25
+ 13 C10 25.5020 12.0550 24.5480 C.3 1 001 0.2853
26
+ 14 C11 26.4600 11.8800 23.4410 C.2 1 001 0.2183
27
+ 15 O11 26.8220 10.7470 23.1630 O.2 1 001 -0.3674
28
+ 16 N12 26.9580 12.9410 22.7610 N.am 1 001 -0.2555
29
+ 17 C12 26.6800 14.3710 23.1220 C.3 1 001 0.0359
30
+ 18 C13 26.3260 15.2550 21.8850 C.3 1 001 -0.0321
31
+ 19 C14 27.3440 15.0610 20.7410 C.3 1 001 -0.0469
32
+ 20 C15 27.5640 13.5710 20.4080 C.3 1 001 -0.0107
33
+ 21 C16 27.9380 12.7540 21.6590 C.3 1 001 0.1441
34
+ 22 C17 29.3200 13.1580 22.1470 C.2 1 001 0.2601
35
+ 23 O17 30.2350 13.2670 21.3540 O.2 1 001 -0.3678
36
+ 24 O18 29.5670 13.4060 23.4560 O.3 1 001 -0.2718
37
+ 25 C18 30.9210 13.7700 23.7570 C.3 1 001 0.0880
38
+ 26 C19 31.6030 12.6040 24.4680 C.3 1 001 -0.0202
39
+ 27 C20 33.0100 13.0100 24.9400 C.3 1 001 -0.0395
40
+ 28 C21 33.9540 11.8460 24.7210 C.3 1 001 -0.0128
41
+ 29 C22 34.6170 11.9980 23.3780 C.ar 1 001 -0.0150
42
+ 30 C23 35.5520 13.0340 23.1550 C.ar 1 001 0.0125
43
+ 31 N23 36.2040 13.1090 21.9800 N.ar 1 001 -0.3044
44
+ 32 C24 35.9870 12.2050 20.9830 C.ar 1 001 0.0042
45
+ 33 C25 35.0640 11.1610 21.1400 C.ar 1 001 -0.0405
46
+ 34 C26 34.3710 11.0620 22.3540 C.ar 1 001 -0.0404
47
+ 35 C27 30.9830 15.0380 24.6320 C.3 1 001 -0.0203
48
+ 36 C28 29.6070 15.6140 24.8810 C.3 1 001 -0.0406
49
+ 37 C29 29.2190 15.3260 26.3300 C.3 1 001 -0.0191
50
+ 38 C30 28.2530 16.3890 26.7840 C.ar 1 001 -0.0430
51
+ 39 C31 27.0480 16.5770 26.0930 C.ar 1 001 -0.0603
52
+ 40 C32 26.1480 17.5590 26.5090 C.ar 1 001 -0.0686
53
+ 41 C33 26.4540 18.3600 27.6170 C.ar 1 001 -0.0687
54
+ 42 C34 27.6620 18.1690 28.3070 C.ar 1 001 -0.0686
55
+ 43 C35 28.5610 17.1860 27.8890 C.ar 1 001 -0.0603
56
+ 44 F10 24.5090 12.8770 24.1440 F 1 001 -0.2633
57
+ 45 F11 24.9450 10.8550 24.7810 F 1 001 -0.2633
58
+ 46 H1 24.5897 13.9677 26.3311 H 1 001 0.0646
59
+ 47 H2 27.7701 11.1128 25.6611 H 1 001 0.0646
60
+ 48 H3 23.9952 16.1767 29.0169 H 1 001 0.0574
61
+ 49 H4 23.5140 14.7246 28.0754 H 1 001 0.0574
62
+ 50 H5 24.5437 15.9861 27.3171 H 1 001 0.0574
63
+ 51 H6 27.6819 13.6814 31.6317 H 1 001 0.0593
64
+ 52 H7 26.7898 12.3121 30.8862 H 1 001 0.0593
65
+ 53 H8 26.1780 13.9906 30.6994 H 1 001 0.0593
66
+ 54 H9 30.6758 10.3500 27.6234 H 1 001 0.0574
67
+ 55 H10 30.2326 11.5111 26.3265 H 1 001 0.0574
68
+ 56 H11 29.2498 10.0290 26.5794 H 1 001 0.0574
69
+ 57 H12 27.5736 14.7899 23.6079 H 1 001 0.0525
70
+ 58 H13 25.8342 14.3970 23.8248 H 1 001 0.0525
71
+ 59 H14 26.3272 16.3121 22.1890 H 1 001 0.0285
72
+ 60 H15 25.3247 14.9787 21.5230 H 1 001 0.0285
73
+ 61 H16 28.3052 15.5029 21.0425 H 1 001 0.0268
74
+ 62 H17 26.9703 15.5740 19.8426 H 1 001 0.0268
75
+ 63 H18 28.3770 13.4870 19.6719 H 1 001 0.0314
76
+ 64 H19 26.6375 13.1615 19.9793 H 1 001 0.0314
77
+ 65 H20 27.9545 11.6890 21.3843 H 1 001 0.0820
78
+ 66 H21 31.4499 13.9716 22.8138 H 1 001 0.0649
79
+ 67 H22 31.6851 11.7547 23.7738 H 1 001 0.0295
80
+ 68 H23 31.0001 12.3086 25.3393 H 1 001 0.0295
81
+ 69 H24 32.9814 13.2664 26.0093 H 1 001 0.0290
82
+ 70 H25 33.3565 13.8803 24.3633 H 1 001 0.0290
83
+ 71 H26 33.3888 10.9027 24.7485 H 1 001 0.0441
84
+ 72 H27 34.7192 11.8382 25.5111 H 1 001 0.0441
85
+ 73 H28 35.7439 13.7676 23.9297 H 1 001 0.0765
86
+ 74 H29 36.5371 12.2947 20.0533 H 1 001 0.0767
87
+ 75 H30 34.8908 10.4481 20.3420 H 1 001 0.0693
88
+ 76 H31 33.6483 10.2682 22.5047 H 1 001 0.0678
89
+ 77 H32 31.5986 15.7934 24.1217 H 1 001 0.0295
90
+ 78 H33 31.4425 14.7822 25.5982 H 1 001 0.0295
91
+ 79 H34 28.8796 15.1457 24.2016 H 1 001 0.0288
92
+ 80 H35 29.6224 16.7004 24.7094 H 1 001 0.0288
93
+ 81 H36 30.1166 15.3439 26.9655 H 1 001 0.0426
94
+ 82 H37 28.7418 14.3372 26.3973 H 1 001 0.0426
95
+ 83 H38 26.8148 15.9584 25.2339 H 1 001 0.0557
96
+ 84 H39 25.2147 17.7017 25.9764 H 1 001 0.0599
97
+ 85 H40 25.7591 19.1262 27.9412 H 1 001 0.0559
98
+ 86 H41 27.8971 18.7864 29.1664 H 1 001 0.0599
99
+ 87 H42 29.4949 17.0418 28.4202 H 1 001 0.0557
100
+ @<TRIPOS>BOND
101
+ 1 1 13 1
102
+ 2 1 6 ar
103
+ 3 1 2 ar
104
+ 4 2 3 ar
105
+ 5 3 7 1
106
+ 6 3 4 ar
107
+ 7 4 9 1
108
+ 8 4 5 ar
109
+ 9 5 11 1
110
+ 10 5 6 ar
111
+ 11 11 12 1
112
+ 12 9 10 1
113
+ 13 7 8 1
114
+ 14 13 14 1
115
+ 15 14 16 am
116
+ 16 14 15 2
117
+ 17 16 21 1
118
+ 18 16 17 1
119
+ 19 17 18 1
120
+ 20 18 19 1
121
+ 21 19 20 1
122
+ 22 20 21 1
123
+ 23 21 22 1
124
+ 24 22 24 1
125
+ 25 22 23 2
126
+ 26 24 25 1
127
+ 27 25 35 1
128
+ 28 25 26 1
129
+ 29 26 27 1
130
+ 30 27 28 1
131
+ 31 28 29 1
132
+ 32 29 34 ar
133
+ 33 29 30 ar
134
+ 34 30 31 ar
135
+ 35 31 32 ar
136
+ 36 32 33 ar
137
+ 37 33 34 ar
138
+ 38 35 36 1
139
+ 39 36 37 1
140
+ 40 37 38 1
141
+ 41 38 43 ar
142
+ 42 38 39 ar
143
+ 43 39 40 ar
144
+ 44 40 41 ar
145
+ 45 41 42 ar
146
+ 46 42 43 ar
147
+ 47 13 44 1
148
+ 48 13 45 1
149
+ 49 2 46 1
150
+ 50 6 47 1
151
+ 51 8 48 1
152
+ 52 8 49 1
153
+ 53 8 50 1
154
+ 54 10 51 1
155
+ 55 10 52 1
156
+ 56 10 53 1
157
+ 57 12 54 1
158
+ 58 12 55 1
159
+ 59 12 56 1
160
+ 60 17 57 1
161
+ 61 17 58 1
162
+ 62 18 59 1
163
+ 63 18 60 1
164
+ 64 19 61 1
165
+ 65 19 62 1
166
+ 66 20 63 1
167
+ 67 20 64 1
168
+ 68 21 65 1
169
+ 69 25 66 1
170
+ 70 26 67 1
171
+ 71 26 68 1
172
+ 72 27 69 1
173
+ 73 27 70 1
174
+ 74 28 71 1
175
+ 75 28 72 1
176
+ 76 30 73 1
177
+ 77 32 74 1
178
+ 78 33 75 1
179
+ 79 34 76 1
180
+ 80 35 77 1
181
+ 81 35 78 1
182
+ 82 36 79 1
183
+ 83 36 80 1
184
+ 84 37 81 1
185
+ 85 37 82 1
186
+ 86 39 83 1
187
+ 87 40 84 1
188
+ 88 41 85 1
189
+ 89 42 86 1
190
+ 90 43 87 1
191
+ @<TRIPOS>SUBSTRUCTURE
192
+ 1 001 1
193
+
1j4r/1j4r_ligand.sdf ADDED
@@ -0,0 +1,183 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1j4r_ligand
2
+ -I-interpret-
3
+
4
+ 87 90 0 0 0 0 0 0 0 0999 V2000
5
+ 26.1080 12.5010 25.8480 C 0 0 0 0 0
6
+ 25.4980 13.4760 26.6600 C 0 0 0 0 0
7
+ 26.0770 13.8120 27.9100 C 0 0 0 0 0
8
+ 27.2710 13.1660 28.3470 C 0 0 0 0 0
9
+ 27.8790 12.1900 27.5380 C 0 0 0 0 0
10
+ 27.3000 11.8610 26.2890 C 0 0 0 0 0
11
+ 25.4930 14.7690 28.7090 O 0 0 0 0 0
12
+ 24.3180 15.4540 28.2530 C 0 0 0 0 0
13
+ 27.8620 13.5160 29.5560 O 0 0 0 0 0
14
+ 27.0810 13.3660 30.7660 C 0 0 0 0 0
15
+ 29.0040 11.5230 28.0010 O 0 0 0 0 0
16
+ 29.8390 10.8120 27.0790 C 0 0 0 0 0
17
+ 25.5020 12.0550 24.5480 C 0 0 0 0 0
18
+ 26.4600 11.8800 23.4410 C 0 0 0 0 0
19
+ 26.8220 10.7470 23.1630 O 0 0 0 0 0
20
+ 26.9580 12.9410 22.7610 N 0 0 0 0 0
21
+ 26.6800 14.3710 23.1220 C 0 0 0 0 0
22
+ 26.3260 15.2550 21.8850 C 0 0 0 0 0
23
+ 27.3440 15.0610 20.7410 C 0 0 0 0 0
24
+ 27.5640 13.5710 20.4080 C 0 0 0 0 0
25
+ 27.9380 12.7540 21.6590 C 0 0 0 0 0
26
+ 29.3200 13.1580 22.1470 C 0 0 0 0 0
27
+ 30.2350 13.2670 21.3540 O 0 0 0 0 0
28
+ 29.5670 13.4060 23.4560 O 0 0 0 0 0
29
+ 30.9210 13.7700 23.7570 C 0 0 0 0 0
30
+ 31.6030 12.6040 24.4680 C 0 0 0 0 0
31
+ 33.0100 13.0100 24.9400 C 0 0 0 0 0
32
+ 33.9540 11.8460 24.7210 C 0 0 0 0 0
33
+ 34.6170 11.9980 23.3780 C 0 0 0 0 0
34
+ 35.5520 13.0340 23.1550 C 0 0 0 0 0
35
+ 36.2040 13.1090 21.9800 N 0 0 0 0 0
36
+ 35.9870 12.2050 20.9830 C 0 0 0 0 0
37
+ 35.0640 11.1610 21.1400 C 0 0 0 0 0
38
+ 34.3710 11.0620 22.3540 C 0 0 0 0 0
39
+ 30.9830 15.0380 24.6320 C 0 0 0 0 0
40
+ 29.6070 15.6140 24.8810 C 0 0 0 0 0
41
+ 29.2190 15.3260 26.3300 C 0 0 0 0 0
42
+ 28.2530 16.3890 26.7840 C 0 0 0 0 0
43
+ 27.0480 16.5770 26.0930 C 0 0 0 0 0
44
+ 26.1480 17.5590 26.5090 C 0 0 0 0 0
45
+ 26.4540 18.3600 27.6170 C 0 0 0 0 0
46
+ 27.6620 18.1690 28.3070 C 0 0 0 0 0
47
+ 28.5610 17.1860 27.8890 C 0 0 0 0 0
48
+ 24.5090 12.8770 24.1440 F 0 0 0 0 0
49
+ 24.9450 10.8550 24.7810 F 0 0 0 0 0
50
+ 24.5846 13.9704 26.3292 H 0 0 0 0 0
51
+ 27.7727 11.1087 25.6576 H 0 0 0 0 0
52
+ 24.5430 15.9807 27.3256 H 0 0 0 0 0
53
+ 23.5222 14.7302 28.0774 H 0 0 0 0 0
54
+ 23.9992 16.1697 29.0107 H 0 0 0 0 0
55
+ 26.1866 13.9853 30.6987 H 0 0 0 0 0
56
+ 26.7931 12.3213 30.8839 H 0 0 0 0 0
57
+ 27.6775 13.6788 31.6230 H 0 0 0 0 0
58
+ 29.2540 10.0365 26.5846 H 0 0 0 0 0
59
+ 30.2283 11.5058 26.3339 H 0 0 0 0 0
60
+ 30.6677 10.3547 27.6195 H 0 0 0 0 0
61
+ 27.5828 14.7805 23.5752 H 0 0 0 0 0
62
+ 25.8225 14.3828 23.7947 H 0 0 0 0 0
63
+ 26.3458 16.3009 22.1911 H 0 0 0 0 0
64
+ 25.3401 14.9633 21.5230 H 0 0 0 0 0
65
+ 28.2974 15.4832 21.0586 H 0 0 0 0 0
66
+ 26.9540 15.5547 19.8509 H 0 0 0 0 0
67
+ 28.3836 13.4972 19.6932 H 0 0 0 0 0
68
+ 26.6352 13.1700 20.0022 H 0 0 0 0 0
69
+ 27.9301 11.7020 21.3736 H 0 0 0 0 0
70
+ 31.4391 13.9913 22.8239 H 0 0 0 0 0
71
+ 31.6896 11.7678 23.7742 H 0 0 0 0 0
72
+ 31.0066 12.3200 25.3351 H 0 0 0 0 0
73
+ 32.9836 13.2697 25.9983 H 0 0 0 0 0
74
+ 33.3538 13.8756 24.3737 H 0 0 0 0 0
75
+ 33.3964 10.9099 24.7516 H 0 0 0 0 0
76
+ 34.7110 11.8343 25.5052 H 0 0 0 0 0
77
+ 35.7449 13.7717 23.9339 H 0 0 0 0 0
78
+ 36.5402 12.2952 20.0481 H 0 0 0 0 0
79
+ 34.8899 10.4442 20.3375 H 0 0 0 0 0
80
+ 33.6443 10.2638 22.5055 H 0 0 0 0 0
81
+ 31.5792 15.7865 24.1101 H 0 0 0 0 0
82
+ 31.4224 14.7708 25.5931 H 0 0 0 0 0
83
+ 28.8841 15.1592 24.2038 H 0 0 0 0 0
84
+ 29.6151 16.6894 24.7037 H 0 0 0 0 0
85
+ 30.1067 15.3341 26.9624 H 0 0 0 0 0
86
+ 28.7534 14.3432 26.4031 H 0 0 0 0 0
87
+ 26.8135 15.9550 25.2291 H 0 0 0 0 0
88
+ 25.2096 17.7025 25.9734 H 0 0 0 0 0
89
+ 25.7553 19.1305 27.9430 H 0 0 0 0 0
90
+ 27.8984 18.7898 29.1712 H 0 0 0 0 0
91
+ 29.5000 17.0410 28.4231 H 0 0 0 0 0
92
+ 1 13 1 0 0 0
93
+ 1 6 4 0 0 0
94
+ 1 2 4 0 0 0
95
+ 2 3 4 0 0 0
96
+ 3 7 1 0 0 0
97
+ 3 4 4 0 0 0
98
+ 4 9 1 0 0 0
99
+ 4 5 4 0 0 0
100
+ 5 11 1 0 0 0
101
+ 5 6 4 0 0 0
102
+ 11 12 1 0 0 0
103
+ 9 10 1 0 0 0
104
+ 7 8 1 0 0 0
105
+ 13 14 1 0 0 0
106
+ 14 16 1 0 0 0
107
+ 14 15 2 0 0 0
108
+ 16 21 1 0 0 0
109
+ 16 17 1 0 0 0
110
+ 17 18 1 0 0 0
111
+ 18 19 1 0 0 0
112
+ 19 20 1 0 0 0
113
+ 20 21 1 0 0 0
114
+ 21 22 1 0 0 0
115
+ 22 24 1 0 0 0
116
+ 22 23 2 0 0 0
117
+ 24 25 1 0 0 0
118
+ 25 35 1 0 0 0
119
+ 25 26 1 0 0 0
120
+ 26 27 1 0 0 0
121
+ 27 28 1 0 0 0
122
+ 28 29 1 0 0 0
123
+ 29 34 4 0 0 0
124
+ 29 30 4 0 0 0
125
+ 30 31 4 0 0 0
126
+ 31 32 4 0 0 0
127
+ 32 33 4 0 0 0
128
+ 33 34 4 0 0 0
129
+ 35 36 1 0 0 0
130
+ 36 37 1 0 0 0
131
+ 37 38 1 0 0 0
132
+ 38 43 4 0 0 0
133
+ 38 39 4 0 0 0
134
+ 39 40 4 0 0 0
135
+ 40 41 4 0 0 0
136
+ 41 42 4 0 0 0
137
+ 42 43 4 0 0 0
138
+ 13 44 1 0 0 0
139
+ 13 45 1 0 0 0
140
+ 2 46 1 0 0 0
141
+ 6 47 1 0 0 0
142
+ 8 48 1 0 0 0
143
+ 8 49 1 0 0 0
144
+ 8 50 1 0 0 0
145
+ 10 51 1 0 0 0
146
+ 10 52 1 0 0 0
147
+ 10 53 1 0 0 0
148
+ 12 54 1 0 0 0
149
+ 12 55 1 0 0 0
150
+ 12 56 1 0 0 0
151
+ 17 57 1 0 0 0
152
+ 17 58 1 0 0 0
153
+ 18 59 1 0 0 0
154
+ 18 60 1 0 0 0
155
+ 19 61 1 0 0 0
156
+ 19 62 1 0 0 0
157
+ 20 63 1 0 0 0
158
+ 20 64 1 0 0 0
159
+ 21 65 1 0 0 0
160
+ 25 66 1 0 0 0
161
+ 26 67 1 0 0 0
162
+ 26 68 1 0 0 0
163
+ 27 69 1 0 0 0
164
+ 27 70 1 0 0 0
165
+ 28 71 1 0 0 0
166
+ 28 72 1 0 0 0
167
+ 30 73 1 0 0 0
168
+ 32 74 1 0 0 0
169
+ 33 75 1 0 0 0
170
+ 34 76 1 0 0 0
171
+ 35 77 1 0 0 0
172
+ 35 78 1 0 0 0
173
+ 36 79 1 0 0 0
174
+ 36 80 1 0 0 0
175
+ 37 81 1 0 0 0
176
+ 37 82 1 0 0 0
177
+ 39 83 1 0 0 0
178
+ 40 84 1 0 0 0
179
+ 41 85 1 0 0 0
180
+ 42 86 1 0 0 0
181
+ 43 87 1 0 0 0
182
+ M END
183
+ $$$$
1j4r/1j4r_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,835 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
2
+ ATOM 1 N GLY A 1 30.562 2.861 10.631 1.00 0.00 N
3
+ ATOM 2 CA GLY A 1 30.498 4.203 10.074 1.00 0.00 C
4
+ ATOM 3 C GLY A 1 29.302 4.997 10.567 1.00 0.00 C
5
+ ATOM 4 O GLY A 1 28.803 4.758 11.668 1.00 0.00 O
6
+ ATOM 5 N VAL A 2 29.011 6.043 9.863 1.00 0.00 N
7
+ ATOM 6 CA VAL A 2 27.842 6.857 10.177 1.00 0.00 C
8
+ ATOM 7 C VAL A 2 26.942 6.964 8.949 1.00 0.00 C
9
+ ATOM 8 CB VAL A 2 28.245 8.265 10.667 1.00 0.00 C
10
+ ATOM 9 O VAL A 2 27.420 7.219 7.841 1.00 0.00 O
11
+ ATOM 10 CG1 VAL A 2 29.058 8.996 9.600 1.00 0.00 C
12
+ ATOM 11 CG2 VAL A 2 27.005 9.074 11.045 1.00 0.00 C
13
+ ATOM 12 N GLN A 3 25.670 6.670 9.131 1.00 0.00 N
14
+ ATOM 13 CA GLN A 3 24.647 6.911 8.118 1.00 0.00 C
15
+ ATOM 14 C GLN A 3 23.888 8.205 8.400 1.00 0.00 C
16
+ ATOM 15 CB GLN A 3 23.671 5.735 8.050 1.00 0.00 C
17
+ ATOM 16 O GLN A 3 23.446 8.439 9.527 1.00 0.00 O
18
+ ATOM 17 CG GLN A 3 24.313 4.428 7.605 1.00 0.00 C
19
+ ATOM 18 CD GLN A 3 23.320 3.283 7.525 1.00 0.00 C
20
+ ATOM 19 NE2 GLN A 3 23.780 2.132 7.049 1.00 0.00 N
21
+ ATOM 20 OE1 GLN A 3 22.150 3.433 7.889 1.00 0.00 O
22
+ ATOM 21 N VAL A 4 23.742 9.015 7.374 1.00 0.00 N
23
+ ATOM 22 CA VAL A 4 23.033 10.286 7.485 1.00 0.00 C
24
+ ATOM 23 C VAL A 4 21.768 10.248 6.630 1.00 0.00 C
25
+ ATOM 24 CB VAL A 4 23.926 11.475 7.063 1.00 0.00 C
26
+ ATOM 25 O VAL A 4 21.841 10.082 5.410 1.00 0.00 O
27
+ ATOM 26 CG1 VAL A 4 23.193 12.799 7.268 1.00 0.00 C
28
+ ATOM 27 CG2 VAL A 4 25.238 11.459 7.847 1.00 0.00 C
29
+ ATOM 28 N GLU A 5 20.665 10.295 7.266 1.00 0.00 N
30
+ ATOM 29 CA GLU A 5 19.376 10.341 6.582 1.00 0.00 C
31
+ ATOM 30 C GLU A 5 18.670 11.672 6.826 1.00 0.00 C
32
+ ATOM 31 CB GLU A 5 18.485 9.182 7.037 1.00 0.00 C
33
+ ATOM 32 O GLU A 5 18.361 12.017 7.968 1.00 0.00 O
34
+ ATOM 33 CG GLU A 5 17.159 9.099 6.294 1.00 0.00 C
35
+ ATOM 34 CD GLU A 5 16.218 8.047 6.861 1.00 0.00 C
36
+ ATOM 35 OE1 GLU A 5 16.695 7.112 7.544 1.00 0.00 O
37
+ ATOM 36 OE2 GLU A 5 14.996 8.158 6.619 1.00 0.00 O
38
+ ATOM 37 N THR A 6 18.359 12.375 5.788 1.00 0.00 N
39
+ ATOM 38 CA THR A 6 17.744 13.693 5.906 1.00 0.00 C
40
+ ATOM 39 C THR A 6 16.293 13.573 6.363 1.00 0.00 C
41
+ ATOM 40 CB THR A 6 17.803 14.458 4.571 1.00 0.00 C
42
+ ATOM 41 O THR A 6 15.516 12.810 5.786 1.00 0.00 O
43
+ ATOM 42 CG2 THR A 6 17.135 15.824 4.690 1.00 0.00 C
44
+ ATOM 43 OG1 THR A 6 19.172 14.639 4.190 1.00 0.00 O
45
+ ATOM 44 N ILE A 7 15.939 14.285 7.377 1.00 0.00 N
46
+ ATOM 45 CA ILE A 7 14.559 14.425 7.831 1.00 0.00 C
47
+ ATOM 46 C ILE A 7 13.947 15.692 7.240 1.00 0.00 C
48
+ ATOM 47 CB ILE A 7 14.471 14.456 9.373 1.00 0.00 C
49
+ ATOM 48 O ILE A 7 12.833 15.663 6.711 1.00 0.00 O
50
+ ATOM 49 CG1 ILE A 7 14.988 13.139 9.965 1.00 0.00 C
51
+ ATOM 50 CG2 ILE A 7 13.036 14.734 9.828 1.00 0.00 C
52
+ ATOM 51 CD1 ILE A 7 15.182 13.173 11.474 1.00 0.00 C
53
+ ATOM 52 N SER A 8 14.636 16.738 7.259 1.00 0.00 N
54
+ ATOM 53 CA SER A 8 14.316 18.007 6.613 1.00 0.00 C
55
+ ATOM 54 C SER A 8 15.557 18.644 5.998 1.00 0.00 C
56
+ ATOM 55 CB SER A 8 13.681 18.973 7.615 1.00 0.00 C
57
+ ATOM 56 O SER A 8 16.638 18.607 6.590 1.00 0.00 O
58
+ ATOM 57 OG SER A 8 14.643 19.440 8.543 1.00 0.00 O
59
+ ATOM 58 N PRO A 9 15.388 19.201 4.843 1.00 0.00 N
60
+ ATOM 59 CA PRO A 9 16.567 19.741 4.161 1.00 0.00 C
61
+ ATOM 60 C PRO A 9 17.067 21.041 4.786 1.00 0.00 C
62
+ ATOM 61 CB PRO A 9 16.072 19.975 2.731 1.00 0.00 C
63
+ ATOM 62 O PRO A 9 16.299 21.752 5.440 1.00 0.00 O
64
+ ATOM 63 CG PRO A 9 14.615 20.275 2.877 1.00 0.00 C
65
+ ATOM 64 CD PRO A 9 14.068 19.446 4.003 1.00 0.00 C
66
+ ATOM 65 N GLY A 10 18.340 21.261 4.619 1.00 0.00 N
67
+ ATOM 66 CA GLY A 10 18.919 22.555 4.944 1.00 0.00 C
68
+ ATOM 67 C GLY A 10 18.989 23.493 3.754 1.00 0.00 C
69
+ ATOM 68 O GLY A 10 18.244 23.333 2.786 1.00 0.00 O
70
+ ATOM 69 N ASP A 11 19.947 24.490 3.836 1.00 0.00 N
71
+ ATOM 70 CA ASP A 11 20.087 25.461 2.756 1.00 0.00 C
72
+ ATOM 71 C ASP A 11 20.820 24.853 1.562 1.00 0.00 C
73
+ ATOM 72 CB ASP A 11 20.827 26.708 3.246 1.00 0.00 C
74
+ ATOM 73 O ASP A 11 20.859 25.446 0.482 1.00 0.00 O
75
+ ATOM 74 CG ASP A 11 22.250 26.417 3.691 1.00 0.00 C
76
+ ATOM 75 OD1 ASP A 11 22.717 25.269 3.527 1.00 0.00 O
77
+ ATOM 76 OD2 ASP A 11 22.908 27.342 4.213 1.00 0.00 O
78
+ ATOM 77 N GLY A 12 21.428 23.657 1.780 1.00 0.00 N
79
+ ATOM 78 CA GLY A 12 22.073 22.943 0.689 1.00 0.00 C
80
+ ATOM 79 C GLY A 12 23.335 23.624 0.194 1.00 0.00 C
81
+ ATOM 80 O GLY A 12 23.918 23.208 -0.809 1.00 0.00 O
82
+ ATOM 81 N ARG A 13 23.830 24.725 0.935 1.00 0.00 N
83
+ ATOM 82 CA ARG A 13 24.937 25.538 0.440 1.00 0.00 C
84
+ ATOM 83 C ARG A 13 26.026 25.681 1.497 1.00 0.00 C
85
+ ATOM 84 CB ARG A 13 24.440 26.919 0.008 1.00 0.00 C
86
+ ATOM 85 O ARG A 13 27.207 25.802 1.168 1.00 0.00 O
87
+ ATOM 86 CG ARG A 13 23.492 26.888 -1.181 1.00 0.00 C
88
+ ATOM 87 CD ARG A 13 22.982 28.279 -1.531 1.00 0.00 C
89
+ ATOM 88 NE ARG A 13 21.961 28.232 -2.573 1.00 0.00 N
90
+ ATOM 89 NH1 ARG A 13 21.581 30.511 -2.593 1.00 0.00 N
91
+ ATOM 90 NH2 ARG A 13 20.407 29.137 -4.003 1.00 0.00 N
92
+ ATOM 91 CZ ARG A 13 21.319 29.293 -3.054 1.00 0.00 C
93
+ ATOM 92 N THR A 14 25.685 25.806 2.680 1.00 0.00 N
94
+ ATOM 93 CA THR A 14 26.611 26.085 3.772 1.00 0.00 C
95
+ ATOM 94 C THR A 14 26.879 24.824 4.590 1.00 0.00 C
96
+ ATOM 95 CB THR A 14 26.070 27.192 4.695 1.00 0.00 C
97
+ ATOM 96 O THR A 14 26.005 24.356 5.322 1.00 0.00 O
98
+ ATOM 97 CG2 THR A 14 27.162 27.719 5.621 1.00 0.00 C
99
+ ATOM 98 OG1 THR A 14 25.576 28.273 3.895 1.00 0.00 O
100
+ ATOM 99 N PHE A 15 28.080 24.300 4.460 1.00 0.00 N
101
+ ATOM 100 CA PHE A 15 28.505 23.106 5.181 1.00 0.00 C
102
+ ATOM 101 C PHE A 15 29.612 23.440 6.174 1.00 0.00 C
103
+ ATOM 102 CB PHE A 15 28.984 22.029 4.203 1.00 0.00 C
104
+ ATOM 103 O PHE A 15 30.420 24.338 5.933 1.00 0.00 O
105
+ ATOM 104 CG PHE A 15 27.901 21.503 3.300 1.00 0.00 C
106
+ ATOM 105 CD1 PHE A 15 27.180 20.366 3.644 1.00 0.00 C
107
+ ATOM 106 CD2 PHE A 15 27.604 22.148 2.106 1.00 0.00 C
108
+ ATOM 107 CE1 PHE A 15 26.177 19.878 2.810 1.00 0.00 C
109
+ ATOM 108 CE2 PHE A 15 26.603 21.666 1.268 1.00 0.00 C
110
+ ATOM 109 CZ PHE A 15 25.892 20.531 1.621 1.00 0.00 C
111
+ ATOM 110 N PRO A 16 29.581 22.733 7.287 1.00 0.00 N
112
+ ATOM 111 CA PRO A 16 30.651 22.981 8.256 1.00 0.00 C
113
+ ATOM 112 C PRO A 16 32.036 22.653 7.702 1.00 0.00 C
114
+ ATOM 113 CB PRO A 16 30.293 22.054 9.421 1.00 0.00 C
115
+ ATOM 114 O PRO A 16 32.192 21.681 6.958 1.00 0.00 O
116
+ ATOM 115 CG PRO A 16 28.870 21.668 9.179 1.00 0.00 C
117
+ ATOM 116 CD PRO A 16 28.599 21.749 7.704 1.00 0.00 C
118
+ ATOM 117 N LYS A 17 33.005 23.389 8.152 1.00 0.00 N
119
+ ATOM 118 CA LYS A 17 34.416 23.166 7.853 1.00 0.00 C
120
+ ATOM 119 C LYS A 17 35.215 22.910 9.127 1.00 0.00 C
121
+ ATOM 120 CB LYS A 17 35.001 24.361 7.099 1.00 0.00 C
122
+ ATOM 121 O LYS A 17 34.814 23.334 10.213 1.00 0.00 O
123
+ ATOM 122 CG LYS A 17 34.304 24.663 5.780 1.00 0.00 C
124
+ ATOM 123 CD LYS A 17 34.925 25.866 5.082 1.00 0.00 C
125
+ ATOM 124 CE LYS A 17 34.179 26.218 3.802 1.00 0.00 C
126
+ ATOM 125 NZ LYS A 17 34.743 27.437 3.149 1.00 0.00 N
127
+ ATOM 126 N ARG A 18 36.264 22.253 8.917 1.00 0.00 N
128
+ ATOM 127 CA ARG A 18 37.151 22.008 10.050 1.00 0.00 C
129
+ ATOM 128 C ARG A 18 37.498 23.310 10.765 1.00 0.00 C
130
+ ATOM 129 CB ARG A 18 38.429 21.306 9.590 1.00 0.00 C
131
+ ATOM 130 O ARG A 18 37.824 24.310 10.120 1.00 0.00 O
132
+ ATOM 131 CG ARG A 18 39.316 20.831 10.731 1.00 0.00 C
133
+ ATOM 132 CD ARG A 18 40.551 20.102 10.220 1.00 0.00 C
134
+ ATOM 133 NE ARG A 18 41.414 19.670 11.315 1.00 0.00 N
135
+ ATOM 134 NH1 ARG A 18 40.539 17.536 11.438 1.00 0.00 N
136
+ ATOM 135 NH2 ARG A 18 42.218 18.175 12.861 1.00 0.00 N
137
+ ATOM 136 CZ ARG A 18 41.389 18.462 11.869 1.00 0.00 C
138
+ ATOM 137 N GLY A 19 37.369 23.284 12.142 1.00 0.00 N
139
+ ATOM 138 CA GLY A 19 37.704 24.442 12.954 1.00 0.00 C
140
+ ATOM 139 C GLY A 19 36.512 25.335 13.242 1.00 0.00 C
141
+ ATOM 140 O GLY A 19 36.610 26.272 14.037 1.00 0.00 O
142
+ ATOM 141 N GLN A 20 35.439 25.043 12.583 1.00 0.00 N
143
+ ATOM 142 CA GLN A 20 34.227 25.819 12.820 1.00 0.00 C
144
+ ATOM 143 C GLN A 20 33.399 25.215 13.950 1.00 0.00 C
145
+ ATOM 144 CB GLN A 20 33.388 25.909 11.544 1.00 0.00 C
146
+ ATOM 145 O GLN A 20 33.410 24.000 14.154 1.00 0.00 O
147
+ ATOM 146 CG GLN A 20 34.038 26.726 10.436 1.00 0.00 C
148
+ ATOM 147 CD GLN A 20 33.142 26.888 9.223 1.00 0.00 C
149
+ ATOM 148 NE2 GLN A 20 32.934 28.131 8.801 1.00 0.00 N
150
+ ATOM 149 OE1 GLN A 20 32.640 25.905 8.669 1.00 0.00 O
151
+ ATOM 150 N THR A 21 32.766 26.083 14.714 1.00 0.00 N
152
+ ATOM 151 CA THR A 21 31.863 25.643 15.771 1.00 0.00 C
153
+ ATOM 152 C THR A 21 30.476 25.343 15.207 1.00 0.00 C
154
+ ATOM 153 CB THR A 21 31.749 26.700 16.885 1.00 0.00 C
155
+ ATOM 154 O THR A 21 29.857 26.203 14.577 1.00 0.00 O
156
+ ATOM 155 CG2 THR A 21 30.782 26.248 17.975 1.00 0.00 C
157
+ ATOM 156 OG1 THR A 21 33.041 26.913 17.467 1.00 0.00 O
158
+ ATOM 157 N CYS A 22 30.032 24.154 15.414 1.00 0.00 N
159
+ ATOM 158 CA CYS A 22 28.691 23.716 15.038 1.00 0.00 C
160
+ ATOM 159 C CYS A 22 27.718 23.884 16.198 1.00 0.00 C
161
+ ATOM 160 CB CYS A 22 28.711 22.257 14.583 1.00 0.00 C
162
+ ATOM 161 O CYS A 22 28.009 23.473 17.323 1.00 0.00 O
163
+ ATOM 162 SG CYS A 22 29.812 21.945 13.185 1.00 0.00 S
164
+ ATOM 163 N VAL A 23 26.657 24.540 15.924 1.00 0.00 N
165
+ ATOM 164 CA VAL A 23 25.576 24.689 16.893 1.00 0.00 C
166
+ ATOM 165 C VAL A 23 24.396 23.807 16.490 1.00 0.00 C
167
+ ATOM 166 CB VAL A 23 25.123 26.163 17.015 1.00 0.00 C
168
+ ATOM 167 O VAL A 23 23.814 23.990 15.419 1.00 0.00 O
169
+ ATOM 168 CG1 VAL A 23 24.096 26.319 18.134 1.00 0.00 C
170
+ ATOM 169 CG2 VAL A 23 26.326 27.072 17.257 1.00 0.00 C
171
+ ATOM 170 N VAL A 24 24.020 22.888 17.369 1.00 0.00 N
172
+ ATOM 171 CA VAL A 24 23.034 21.888 16.977 1.00 0.00 C
173
+ ATOM 172 C VAL A 24 22.029 21.681 18.109 1.00 0.00 C
174
+ ATOM 173 CB VAL A 24 23.704 20.544 16.607 1.00 0.00 C
175
+ ATOM 174 O VAL A 24 22.315 21.995 19.266 1.00 0.00 O
176
+ ATOM 175 CG1 VAL A 24 24.712 20.738 15.476 1.00 0.00 C
177
+ ATOM 176 CG2 VAL A 24 24.381 19.931 17.832 1.00 0.00 C
178
+ ATOM 177 N HIS A 25 20.874 21.251 17.764 1.00 0.00 N
179
+ ATOM 178 CA HIS A 25 20.000 20.499 18.658 1.00 0.00 C
180
+ ATOM 179 C HIS A 25 19.995 19.016 18.304 1.00 0.00 C
181
+ ATOM 180 CB HIS A 25 18.576 21.056 18.609 1.00 0.00 C
182
+ ATOM 181 O HIS A 25 20.138 18.651 17.135 1.00 0.00 O
183
+ ATOM 182 CG HIS A 25 18.328 22.157 19.589 1.00 0.00 C
184
+ ATOM 183 CD2 HIS A 25 17.866 23.417 19.413 1.00 0.00 C
185
+ ATOM 184 ND1 HIS A 25 18.565 22.019 20.940 1.00 0.00 N
186
+ ATOM 185 CE1 HIS A 25 18.258 23.149 21.552 1.00 0.00 C
187
+ ATOM 186 NE2 HIS A 25 17.831 24.014 20.648 1.00 0.00 N
188
+ ATOM 187 N TYR A 26 19.745 18.195 19.413 1.00 0.00 N
189
+ ATOM 188 CA TYR A 26 19.767 16.765 19.124 1.00 0.00 C
190
+ ATOM 189 C TYR A 26 18.965 15.987 20.161 1.00 0.00 C
191
+ ATOM 190 CB TYR A 26 21.208 16.246 19.084 1.00 0.00 C
192
+ ATOM 191 O TYR A 26 18.707 16.486 21.258 1.00 0.00 O
193
+ ATOM 192 CG TYR A 26 21.855 16.146 20.444 1.00 0.00 C
194
+ ATOM 193 CD1 TYR A 26 22.518 17.235 21.004 1.00 0.00 C
195
+ ATOM 194 CD2 TYR A 26 21.806 14.961 21.171 1.00 0.00 C
196
+ ATOM 195 CE1 TYR A 26 23.117 17.146 22.257 1.00 0.00 C
197
+ ATOM 196 CE2 TYR A 26 22.402 14.860 22.423 1.00 0.00 C
198
+ ATOM 197 OH TYR A 26 23.645 15.863 24.197 1.00 0.00 O
199
+ ATOM 198 CZ TYR A 26 23.054 15.957 22.958 1.00 0.00 C
200
+ ATOM 199 N THR A 27 18.651 14.869 19.797 1.00 0.00 N
201
+ ATOM 200 CA THR A 27 18.148 13.800 20.653 1.00 0.00 C
202
+ ATOM 201 C THR A 27 18.866 12.487 20.357 1.00 0.00 C
203
+ ATOM 202 CB THR A 27 16.630 13.610 20.473 1.00 0.00 C
204
+ ATOM 203 O THR A 27 18.926 12.050 19.206 1.00 0.00 O
205
+ ATOM 204 CG2 THR A 27 16.098 12.527 21.407 1.00 0.00 C
206
+ ATOM 205 OG1 THR A 27 15.963 14.844 20.763 1.00 0.00 O
207
+ ATOM 206 N GLY A 28 19.405 11.934 21.395 1.00 0.00 N
208
+ ATOM 207 CA GLY A 28 20.139 10.685 21.269 1.00 0.00 C
209
+ ATOM 208 C GLY A 28 19.396 9.495 21.844 1.00 0.00 C
210
+ ATOM 209 O GLY A 28 18.861 9.567 22.952 1.00 0.00 O
211
+ ATOM 210 N MET A 29 19.459 8.451 21.116 1.00 0.00 N
212
+ ATOM 211 CA MET A 29 18.749 7.229 21.483 1.00 0.00 C
213
+ ATOM 212 C MET A 29 19.604 5.998 21.204 1.00 0.00 C
214
+ ATOM 213 CB MET A 29 17.425 7.128 20.723 1.00 0.00 C
215
+ ATOM 214 O MET A 29 20.498 6.036 20.356 1.00 0.00 O
216
+ ATOM 215 CG MET A 29 16.453 8.256 21.032 1.00 0.00 C
217
+ ATOM 216 SD MET A 29 15.067 8.339 19.832 1.00 0.00 S
218
+ ATOM 217 CE MET A 29 15.908 9.119 18.426 1.00 0.00 C
219
+ ATOM 218 N LEU A 30 19.293 4.938 21.947 1.00 0.00 N
220
+ ATOM 219 CA LEU A 30 19.783 3.615 21.573 1.00 0.00 C
221
+ ATOM 220 C LEU A 30 18.969 3.040 20.420 1.00 0.00 C
222
+ ATOM 221 CB LEU A 30 19.733 2.666 22.773 1.00 0.00 C
223
+ ATOM 222 O LEU A 30 17.925 3.587 20.057 1.00 0.00 O
224
+ ATOM 223 CG LEU A 30 20.518 3.097 24.012 1.00 0.00 C
225
+ ATOM 224 CD1 LEU A 30 20.264 2.129 25.163 1.00 0.00 C
226
+ ATOM 225 CD2 LEU A 30 22.008 3.184 23.698 1.00 0.00 C
227
+ ATOM 226 N GLU A 31 19.482 2.021 19.928 1.00 0.00 N
228
+ ATOM 227 CA GLU A 31 18.844 1.408 18.766 1.00 0.00 C
229
+ ATOM 228 C GLU A 31 17.402 1.014 19.072 1.00 0.00 C
230
+ ATOM 229 CB GLU A 31 19.637 0.184 18.300 1.00 0.00 C
231
+ ATOM 230 O GLU A 31 16.546 1.035 18.185 1.00 0.00 O
232
+ ATOM 231 CG GLU A 31 19.196 -0.356 16.947 1.00 0.00 C
233
+ ATOM 232 CD GLU A 31 20.024 -1.540 16.476 1.00 0.00 C
234
+ ATOM 233 OE1 GLU A 31 20.733 -2.155 17.305 1.00 0.00 O
235
+ ATOM 234 OE2 GLU A 31 19.966 -1.857 15.266 1.00 0.00 O
236
+ ATOM 235 N ASP A 32 17.104 0.707 20.289 1.00 0.00 N
237
+ ATOM 236 CA ASP A 32 15.757 0.276 20.643 1.00 0.00 C
238
+ ATOM 237 C ASP A 32 14.844 1.474 20.895 1.00 0.00 C
239
+ ATOM 238 CB ASP A 32 15.789 -0.627 21.879 1.00 0.00 C
240
+ ATOM 239 O ASP A 32 13.687 1.309 21.287 1.00 0.00 O
241
+ ATOM 240 CG ASP A 32 16.367 0.063 23.102 1.00 0.00 C
242
+ ATOM 241 OD1 ASP A 32 16.697 1.265 23.025 1.00 0.00 O
243
+ ATOM 242 OD2 ASP A 32 16.495 -0.603 24.152 1.00 0.00 O
244
+ ATOM 243 N GLY A 33 15.369 2.669 20.734 1.00 0.00 N
245
+ ATOM 244 CA GLY A 33 14.542 3.862 20.829 1.00 0.00 C
246
+ ATOM 245 C GLY A 33 14.627 4.540 22.184 1.00 0.00 C
247
+ ATOM 246 O GLY A 33 14.040 5.604 22.388 1.00 0.00 O
248
+ ATOM 247 N LYS A 34 15.314 3.941 23.110 1.00 0.00 N
249
+ ATOM 248 CA LYS A 34 15.456 4.535 24.437 1.00 0.00 C
250
+ ATOM 249 C LYS A 34 16.320 5.792 24.388 1.00 0.00 C
251
+ ATOM 250 CB LYS A 34 16.056 3.525 25.416 1.00 0.00 C
252
+ ATOM 251 O LYS A 34 17.494 5.730 24.016 1.00 0.00 O
253
+ ATOM 252 CG LYS A 34 16.154 4.034 26.847 1.00 0.00 C
254
+ ATOM 253 CD LYS A 34 16.699 2.964 27.784 1.00 0.00 C
255
+ ATOM 254 CE LYS A 34 16.925 3.511 29.187 1.00 0.00 C
256
+ ATOM 255 NZ LYS A 34 17.420 2.455 30.121 1.00 0.00 N
257
+ ATOM 256 N LYS A 35 15.677 6.854 24.713 1.00 0.00 N
258
+ ATOM 257 CA LYS A 35 16.374 8.137 24.751 1.00 0.00 C
259
+ ATOM 258 C LYS A 35 17.367 8.188 25.907 1.00 0.00 C
260
+ ATOM 259 CB LYS A 35 15.373 9.288 24.868 1.00 0.00 C
261
+ ATOM 260 O LYS A 35 17.034 7.824 27.037 1.00 0.00 O
262
+ ATOM 261 CG LYS A 35 16.007 10.669 24.797 1.00 0.00 C
263
+ ATOM 262 CD LYS A 35 14.953 11.768 24.772 1.00 0.00 C
264
+ ATOM 263 CE LYS A 35 14.271 11.920 26.125 1.00 0.00 C
265
+ ATOM 264 NZ LYS A 35 13.370 13.111 26.161 1.00 0.00 N
266
+ ATOM 265 N PHE A 36 18.564 8.677 25.557 1.00 0.00 N
267
+ ATOM 266 CA PHE A 36 19.517 8.778 26.655 1.00 0.00 C
268
+ ATOM 267 C PHE A 36 19.991 10.216 26.831 1.00 0.00 C
269
+ ATOM 268 CB PHE A 36 20.716 7.857 26.416 1.00 0.00 C
270
+ ATOM 269 O PHE A 36 20.568 10.563 27.864 1.00 0.00 O
271
+ ATOM 270 CG PHE A 36 21.473 8.161 25.151 1.00 0.00 C
272
+ ATOM 271 CD1 PHE A 36 21.270 7.405 24.003 1.00 0.00 C
273
+ ATOM 272 CD2 PHE A 36 22.388 9.206 25.110 1.00 0.00 C
274
+ ATOM 273 CE1 PHE A 36 21.968 7.685 22.831 1.00 0.00 C
275
+ ATOM 274 CE2 PHE A 36 23.090 9.491 23.943 1.00 0.00 C
276
+ ATOM 275 CZ PHE A 36 22.879 8.729 22.805 1.00 0.00 C
277
+ ATOM 276 N ASP A 37 19.796 11.100 25.857 1.00 0.00 N
278
+ ATOM 277 CA ASP A 37 20.195 12.499 25.975 1.00 0.00 C
279
+ ATOM 278 C ASP A 37 19.471 13.365 24.946 1.00 0.00 C
280
+ ATOM 279 CB ASP A 37 21.709 12.642 25.810 1.00 0.00 C
281
+ ATOM 280 O ASP A 37 19.088 12.880 23.879 1.00 0.00 O
282
+ ATOM 281 CG ASP A 37 22.237 13.973 26.314 1.00 0.00 C
283
+ ATOM 282 OD1 ASP A 37 21.543 14.645 27.107 1.00 0.00 O
284
+ ATOM 283 OD2 ASP A 37 23.356 14.356 25.911 1.00 0.00 O
285
+ ATOM 284 N SER A 38 19.301 14.636 25.376 1.00 0.00 N
286
+ ATOM 285 CA SER A 38 18.645 15.570 24.467 1.00 0.00 C
287
+ ATOM 286 C SER A 38 18.955 17.016 24.841 1.00 0.00 C
288
+ ATOM 287 CB SER A 38 17.132 15.348 24.471 1.00 0.00 C
289
+ ATOM 288 O SER A 38 18.700 17.438 25.971 1.00 0.00 O
290
+ ATOM 289 OG SER A 38 16.487 16.255 23.594 1.00 0.00 O
291
+ ATOM 290 N SER A 39 19.453 17.783 23.935 1.00 0.00 N
292
+ ATOM 291 CA SER A 39 19.662 19.213 24.133 1.00 0.00 C
293
+ ATOM 292 C SER A 39 18.336 19.968 24.156 1.00 0.00 C
294
+ ATOM 293 CB SER A 39 20.562 19.782 23.035 1.00 0.00 C
295
+ ATOM 294 O SER A 39 18.240 21.046 24.745 1.00 0.00 O
296
+ ATOM 295 OG SER A 39 19.964 19.619 21.760 1.00 0.00 O
297
+ ATOM 296 N ARG A 40 17.418 19.437 23.540 1.00 0.00 N
298
+ ATOM 297 CA ARG A 40 16.092 20.045 23.482 1.00 0.00 C
299
+ ATOM 298 C ARG A 40 15.437 20.062 24.859 1.00 0.00 C
300
+ ATOM 299 CB ARG A 40 15.202 19.300 22.485 1.00 0.00 C
301
+ ATOM 300 O ARG A 40 14.769 21.031 25.223 1.00 0.00 O
302
+ ATOM 301 CG ARG A 40 15.674 19.399 21.044 1.00 0.00 C
303
+ ATOM 302 CD ARG A 40 14.700 18.727 20.085 1.00 0.00 C
304
+ ATOM 303 NE ARG A 40 15.212 18.717 18.717 1.00 0.00 N
305
+ ATOM 304 NH1 ARG A 40 14.641 20.910 18.267 1.00 0.00 N
306
+ ATOM 305 NH2 ARG A 40 15.667 19.634 16.662 1.00 0.00 N
307
+ ATOM 306 CZ ARG A 40 15.173 19.754 17.886 1.00 0.00 C
308
+ ATOM 307 N ASP A 41 15.657 19.022 25.574 1.00 0.00 N
309
+ ATOM 308 CA ASP A 41 15.084 18.929 26.914 1.00 0.00 C
310
+ ATOM 309 C ASP A 41 15.626 20.032 27.820 1.00 0.00 C
311
+ ATOM 310 CB ASP A 41 15.371 17.556 27.526 1.00 0.00 C
312
+ ATOM 311 O ASP A 41 14.924 20.510 28.713 1.00 0.00 O
313
+ ATOM 312 CG ASP A 41 14.610 16.433 26.844 1.00 0.00 C
314
+ ATOM 313 OD1 ASP A 41 13.666 16.714 26.074 1.00 0.00 O
315
+ ATOM 314 OD2 ASP A 41 14.955 15.255 27.082 1.00 0.00 O
316
+ ATOM 315 N ARG A 42 16.821 20.481 27.594 1.00 0.00 N
317
+ ATOM 316 CA ARG A 42 17.481 21.500 28.404 1.00 0.00 C
318
+ ATOM 317 C ARG A 42 17.330 22.882 27.777 1.00 0.00 C
319
+ ATOM 318 CB ARG A 42 18.963 21.166 28.587 1.00 0.00 C
320
+ ATOM 319 O ARG A 42 17.794 23.877 28.336 1.00 0.00 O
321
+ ATOM 320 CG ARG A 42 19.213 19.865 29.335 1.00 0.00 C
322
+ ATOM 321 CD ARG A 42 20.696 19.645 29.600 1.00 0.00 C
323
+ ATOM 322 NE ARG A 42 21.442 19.448 28.361 1.00 0.00 N
324
+ ATOM 323 NH1 ARG A 42 21.274 17.145 28.381 1.00 0.00 N
325
+ ATOM 324 NH2 ARG A 42 22.387 18.201 26.679 1.00 0.00 N
326
+ ATOM 325 CZ ARG A 42 21.700 18.266 27.810 1.00 0.00 C
327
+ ATOM 326 N ASN A 43 16.626 22.846 26.598 1.00 0.00 N
328
+ ATOM 327 CA ASN A 43 16.450 24.076 25.834 1.00 0.00 C
329
+ ATOM 328 C ASN A 43 17.767 24.832 25.677 1.00 0.00 C
330
+ ATOM 329 CB ASN A 43 15.399 24.972 26.494 1.00 0.00 C
331
+ ATOM 330 O ASN A 43 17.811 26.051 25.844 1.00 0.00 O
332
+ ATOM 331 CG ASN A 43 14.820 25.994 25.536 1.00 0.00 C
333
+ ATOM 332 ND2 ASN A 43 14.397 27.133 26.070 1.00 0.00 N
334
+ ATOM 333 OD1 ASN A 43 14.751 25.761 24.327 1.00 0.00 O
335
+ ATOM 334 N LYS A 44 18.785 24.093 25.501 1.00 0.00 N
336
+ ATOM 335 CA LYS A 44 20.115 24.657 25.286 1.00 0.00 C
337
+ ATOM 336 C LYS A 44 20.855 23.910 24.179 1.00 0.00 C
338
+ ATOM 337 CB LYS A 44 20.930 24.620 26.579 1.00 0.00 C
339
+ ATOM 338 O LYS A 44 21.181 22.729 24.331 1.00 0.00 O
340
+ ATOM 339 CG LYS A 44 22.251 25.371 26.499 1.00 0.00 C
341
+ ATOM 340 CD LYS A 44 22.991 25.344 27.831 1.00 0.00 C
342
+ ATOM 341 CE LYS A 44 24.333 26.057 27.742 1.00 0.00 C
343
+ ATOM 342 NZ LYS A 44 25.058 26.039 29.047 1.00 0.00 N
344
+ ATOM 343 N PRO A 45 21.084 24.645 23.084 1.00 0.00 N
345
+ ATOM 344 CA PRO A 45 21.793 23.984 21.986 1.00 0.00 C
346
+ ATOM 345 C PRO A 45 23.182 23.495 22.390 1.00 0.00 C
347
+ ATOM 346 CB PRO A 45 21.888 25.077 20.919 1.00 0.00 C
348
+ ATOM 347 O PRO A 45 23.807 24.071 23.283 1.00 0.00 O
349
+ ATOM 348 CG PRO A 45 20.801 26.043 21.263 1.00 0.00 C
350
+ ATOM 349 CD PRO A 45 20.593 26.018 22.750 1.00 0.00 C
351
+ ATOM 350 N PHE A 46 23.599 22.403 21.822 1.00 0.00 N
352
+ ATOM 351 CA PHE A 46 24.925 21.821 21.989 1.00 0.00 C
353
+ ATOM 352 C PHE A 46 25.899 22.392 20.966 1.00 0.00 C
354
+ ATOM 353 CB PHE A 46 24.864 20.296 21.861 1.00 0.00 C
355
+ ATOM 354 O PHE A 46 25.561 22.533 19.789 1.00 0.00 O
356
+ ATOM 355 CG PHE A 46 26.192 19.616 22.058 1.00 0.00 C
357
+ ATOM 356 CD1 PHE A 46 26.782 19.566 23.315 1.00 0.00 C
358
+ ATOM 357 CD2 PHE A 46 26.850 19.027 20.987 1.00 0.00 C
359
+ ATOM 358 CE1 PHE A 46 28.012 18.937 23.502 1.00 0.00 C
360
+ ATOM 359 CE2 PHE A 46 28.079 18.398 21.165 1.00 0.00 C
361
+ ATOM 360 CZ PHE A 46 28.659 18.355 22.424 1.00 0.00 C
362
+ ATOM 361 N LYS A 47 27.072 22.845 21.453 1.00 0.00 N
363
+ ATOM 362 CA LYS A 47 28.103 23.410 20.587 1.00 0.00 C
364
+ ATOM 363 C LYS A 47 29.362 22.547 20.596 1.00 0.00 C
365
+ ATOM 364 CB LYS A 47 28.444 24.837 21.019 1.00 0.00 C
366
+ ATOM 365 O LYS A 47 29.789 22.072 21.650 1.00 0.00 O
367
+ ATOM 366 CG LYS A 47 27.261 25.792 20.984 1.00 0.00 C
368
+ ATOM 367 CD LYS A 47 27.688 27.222 21.291 1.00 0.00 C
369
+ ATOM 368 CE LYS A 47 26.504 28.180 21.259 1.00 0.00 C
370
+ ATOM 369 NZ LYS A 47 26.944 29.606 21.325 1.00 0.00 N
371
+ ATOM 370 N PHE A 48 29.955 22.327 19.449 1.00 0.00 N
372
+ ATOM 371 CA PHE A 48 31.238 21.643 19.350 1.00 0.00 C
373
+ ATOM 372 C PHE A 48 32.026 22.141 18.143 1.00 0.00 C
374
+ ATOM 373 CB PHE A 48 31.036 20.128 19.254 1.00 0.00 C
375
+ ATOM 374 O PHE A 48 31.442 22.623 17.170 1.00 0.00 O
376
+ ATOM 375 CG PHE A 48 30.452 19.675 17.942 1.00 0.00 C
377
+ ATOM 376 CD1 PHE A 48 29.079 19.688 17.735 1.00 0.00 C
378
+ ATOM 377 CD2 PHE A 48 31.279 19.236 16.916 1.00 0.00 C
379
+ ATOM 378 CE1 PHE A 48 28.536 19.270 16.522 1.00 0.00 C
380
+ ATOM 379 CE2 PHE A 48 30.744 18.815 15.702 1.00 0.00 C
381
+ ATOM 380 CZ PHE A 48 29.372 18.832 15.507 1.00 0.00 C
382
+ ATOM 381 N MET A 49 33.303 22.073 18.256 1.00 0.00 N
383
+ ATOM 382 CA MET A 49 34.177 22.455 17.150 1.00 0.00 C
384
+ ATOM 383 C MET A 49 34.519 21.247 16.285 1.00 0.00 C
385
+ ATOM 384 CB MET A 49 35.460 23.100 17.676 1.00 0.00 C
386
+ ATOM 385 O MET A 49 35.015 20.237 16.789 1.00 0.00 O
387
+ ATOM 386 CG MET A 49 36.296 23.770 16.598 1.00 0.00 C
388
+ ATOM 387 SD MET A 49 37.754 24.650 17.283 1.00 0.00 S
389
+ ATOM 388 CE MET A 49 36.946 26.121 17.971 1.00 0.00 C
390
+ ATOM 389 N LEU A 50 34.212 21.388 15.015 1.00 0.00 N
391
+ ATOM 390 CA LEU A 50 34.476 20.292 14.090 1.00 0.00 C
392
+ ATOM 391 C LEU A 50 35.976 20.074 13.918 1.00 0.00 C
393
+ ATOM 392 CB LEU A 50 33.831 20.571 12.730 1.00 0.00 C
394
+ ATOM 393 O LEU A 50 36.729 21.033 13.728 1.00 0.00 O
395
+ ATOM 394 CG LEU A 50 33.733 19.385 11.769 1.00 0.00 C
396
+ ATOM 395 CD1 LEU A 50 32.731 18.361 12.291 1.00 0.00 C
397
+ ATOM 396 CD2 LEU A 50 33.344 19.858 10.373 1.00 0.00 C
398
+ ATOM 397 N GLY A 51 36.413 18.845 13.911 1.00 0.00 N
399
+ ATOM 398 CA GLY A 51 37.797 18.491 13.639 1.00 0.00 C
400
+ ATOM 399 C GLY A 51 38.670 18.501 14.880 1.00 0.00 C
401
+ ATOM 400 O GLY A 51 39.873 18.244 14.800 1.00 0.00 O
402
+ ATOM 401 N LYS A 52 38.069 18.782 15.997 1.00 0.00 N
403
+ ATOM 402 CA LYS A 52 38.858 18.856 17.223 1.00 0.00 C
404
+ ATOM 403 C LYS A 52 38.622 17.634 18.105 1.00 0.00 C
405
+ ATOM 404 CB LYS A 52 38.528 20.133 17.997 1.00 0.00 C
406
+ ATOM 405 O LYS A 52 39.050 17.603 19.261 1.00 0.00 O
407
+ ATOM 406 CG LYS A 52 39.002 21.410 17.317 1.00 0.00 C
408
+ ATOM 407 CD LYS A 52 40.522 21.493 17.281 1.00 0.00 C
409
+ ATOM 408 CE LYS A 52 40.996 22.811 16.686 1.00 0.00 C
410
+ ATOM 409 NZ LYS A 52 42.484 22.863 16.569 1.00 0.00 N
411
+ ATOM 410 N GLN A 53 37.887 16.651 17.521 1.00 0.00 N
412
+ ATOM 411 CA GLN A 53 37.616 15.405 18.230 1.00 0.00 C
413
+ ATOM 412 C GLN A 53 36.924 15.672 19.564 1.00 0.00 C
414
+ ATOM 413 CB GLN A 53 38.911 14.623 18.458 1.00 0.00 C
415
+ ATOM 414 O GLN A 53 37.193 14.991 20.556 1.00 0.00 O
416
+ ATOM 415 CG GLN A 53 39.567 14.133 17.174 1.00 0.00 C
417
+ ATOM 416 CD GLN A 53 40.806 13.297 17.432 1.00 0.00 C
418
+ ATOM 417 NE2 GLN A 53 41.653 13.164 16.416 1.00 0.00 N
419
+ ATOM 418 OE1 GLN A 53 41.001 12.774 18.534 1.00 0.00 O
420
+ ATOM 419 N GLU A 54 36.068 16.685 19.641 1.00 0.00 N
421
+ ATOM 420 CA GLU A 54 35.299 17.010 20.839 1.00 0.00 C
422
+ ATOM 421 C GLU A 54 34.091 16.089 20.987 1.00 0.00 C
423
+ ATOM 422 CB GLU A 54 34.845 18.471 20.806 1.00 0.00 C
424
+ ATOM 423 O GLU A 54 33.492 16.010 22.061 1.00 0.00 O
425
+ ATOM 424 CG GLU A 54 35.987 19.472 20.905 1.00 0.00 C
426
+ ATOM 425 CD GLU A 54 35.523 20.919 20.851 1.00 0.00 C
427
+ ATOM 426 OE1 GLU A 54 34.357 21.169 20.472 1.00 0.00 O
428
+ ATOM 427 OE2 GLU A 54 36.333 21.810 21.190 1.00 0.00 O
429
+ ATOM 428 N VAL A 55 33.763 15.395 19.911 1.00 0.00 N
430
+ ATOM 429 CA VAL A 55 32.615 14.493 19.879 1.00 0.00 C
431
+ ATOM 430 C VAL A 55 33.024 13.157 19.264 1.00 0.00 C
432
+ ATOM 431 CB VAL A 55 31.436 15.105 19.089 1.00 0.00 C
433
+ ATOM 432 O VAL A 55 34.115 13.033 18.702 1.00 0.00 O
434
+ ATOM 433 CG1 VAL A 55 30.891 16.341 19.803 1.00 0.00 C
435
+ ATOM 434 CG2 VAL A 55 31.871 15.454 17.667 1.00 0.00 C
436
+ ATOM 435 N ILE A 56 32.121 12.138 19.472 1.00 0.00 N
437
+ ATOM 436 CA ILE A 56 32.421 10.827 18.908 1.00 0.00 C
438
+ ATOM 437 C ILE A 56 32.631 10.949 17.400 1.00 0.00 C
439
+ ATOM 438 CB ILE A 56 31.300 9.809 19.212 1.00 0.00 C
440
+ ATOM 439 O ILE A 56 32.130 11.885 16.772 1.00 0.00 O
441
+ ATOM 440 CG1 ILE A 56 29.954 10.326 18.690 1.00 0.00 C
442
+ ATOM 441 CG2 ILE A 56 31.228 9.517 20.714 1.00 0.00 C
443
+ ATOM 442 CD1 ILE A 56 28.807 9.338 18.849 1.00 0.00 C
444
+ ATOM 443 N ARG A 57 33.394 10.094 16.851 1.00 0.00 N
445
+ ATOM 444 CA ARG A 57 33.753 10.103 15.437 1.00 0.00 C
446
+ ATOM 445 C ARG A 57 32.511 10.195 14.557 1.00 0.00 C
447
+ ATOM 446 CB ARG A 57 34.558 8.852 15.079 1.00 0.00 C
448
+ ATOM 447 O ARG A 57 32.515 10.889 13.538 1.00 0.00 O
449
+ ATOM 448 CG ARG A 57 35.062 8.834 13.645 1.00 0.00 C
450
+ ATOM 449 CD ARG A 57 36.004 7.664 13.393 1.00 0.00 C
451
+ ATOM 450 NE ARG A 57 36.441 7.615 12.001 1.00 0.00 N
452
+ ATOM 451 NH1 ARG A 57 37.761 5.736 12.266 1.00 0.00 N
453
+ ATOM 452 NH2 ARG A 57 37.597 6.749 10.215 1.00 0.00 N
454
+ ATOM 453 CZ ARG A 57 37.266 6.700 11.497 1.00 0.00 C
455
+ ATOM 454 N GLY A 58 31.442 9.458 14.819 1.00 0.00 N
456
+ ATOM 455 CA GLY A 58 30.204 9.487 14.057 1.00 0.00 C
457
+ ATOM 456 C GLY A 58 29.617 10.880 13.926 1.00 0.00 C
458
+ ATOM 457 O GLY A 58 29.061 11.230 12.883 1.00 0.00 O
459
+ ATOM 458 N TRP A 59 29.720 11.716 15.009 1.00 0.00 N
460
+ ATOM 459 CA TRP A 59 29.281 13.107 14.972 1.00 0.00 C
461
+ ATOM 460 C TRP A 59 30.189 13.943 14.076 1.00 0.00 C
462
+ ATOM 461 CB TRP A 59 29.250 13.699 16.384 1.00 0.00 C
463
+ ATOM 462 O TRP A 59 29.710 14.736 13.263 1.00 0.00 O
464
+ ATOM 463 CG TRP A 59 27.947 13.503 17.099 1.00 0.00 C
465
+ ATOM 464 CD1 TRP A 59 27.400 12.316 17.502 1.00 0.00 C
466
+ ATOM 465 CD2 TRP A 59 27.025 14.524 17.490 1.00 0.00 C
467
+ ATOM 466 CE2 TRP A 59 25.939 13.885 18.129 1.00 0.00 C
468
+ ATOM 467 CE3 TRP A 59 27.012 15.920 17.364 1.00 0.00 C
469
+ ATOM 468 NE1 TRP A 59 26.192 12.539 18.123 1.00 0.00 N
470
+ ATOM 469 CH2 TRP A 59 24.863 15.959 18.503 1.00 0.00 C
471
+ ATOM 470 CZ2 TRP A 59 24.850 14.595 18.640 1.00 0.00 C
472
+ ATOM 471 CZ3 TRP A 59 25.928 16.625 17.874 1.00 0.00 C
473
+ ATOM 472 N GLU A 60 31.465 13.751 14.174 1.00 0.00 N
474
+ ATOM 473 CA GLU A 60 32.404 14.516 13.360 1.00 0.00 C
475
+ ATOM 474 C GLU A 60 32.135 14.318 11.872 1.00 0.00 C
476
+ ATOM 475 CB GLU A 60 33.846 14.123 13.691 1.00 0.00 C
477
+ ATOM 476 O GLU A 60 32.061 15.286 11.113 1.00 0.00 O
478
+ ATOM 477 CG GLU A 60 34.336 14.652 15.031 1.00 0.00 C
479
+ ATOM 478 CD GLU A 60 35.059 15.985 14.922 1.00 0.00 C
480
+ ATOM 479 OE1 GLU A 60 35.406 16.397 13.793 1.00 0.00 O
481
+ ATOM 480 OE2 GLU A 60 35.278 16.623 15.976 1.00 0.00 O
482
+ ATOM 481 N GLU A 61 31.928 13.104 11.508 1.00 0.00 N
483
+ ATOM 482 CA GLU A 61 31.730 12.791 10.097 1.00 0.00 C
484
+ ATOM 483 C GLU A 61 30.296 13.081 9.663 1.00 0.00 C
485
+ ATOM 484 CB GLU A 61 32.077 11.327 9.816 1.00 0.00 C
486
+ ATOM 485 O GLU A 61 30.064 13.579 8.560 1.00 0.00 O
487
+ ATOM 486 CG GLU A 61 33.562 11.014 9.933 1.00 0.00 C
488
+ ATOM 487 CD GLU A 61 33.917 9.609 9.474 1.00 0.00 C
489
+ ATOM 488 OE1 GLU A 61 33.118 8.992 8.734 1.00 0.00 O
490
+ ATOM 489 OE2 GLU A 61 35.003 9.121 9.858 1.00 0.00 O
491
+ ATOM 490 N GLY A 62 29.364 12.730 10.476 1.00 0.00 N
492
+ ATOM 491 CA GLY A 62 27.965 12.909 10.122 1.00 0.00 C
493
+ ATOM 492 C GLY A 62 27.570 14.365 9.966 1.00 0.00 C
494
+ ATOM 493 O GLY A 62 26.981 14.750 8.954 1.00 0.00 O
495
+ ATOM 494 N VAL A 63 27.902 15.236 10.966 1.00 0.00 N
496
+ ATOM 495 CA VAL A 63 27.490 16.636 10.951 1.00 0.00 C
497
+ ATOM 496 C VAL A 63 28.212 17.375 9.826 1.00 0.00 C
498
+ ATOM 497 CB VAL A 63 27.769 17.325 12.306 1.00 0.00 C
499
+ ATOM 498 O VAL A 63 27.662 18.309 9.235 1.00 0.00 O
500
+ ATOM 499 CG1 VAL A 63 27.499 18.825 12.214 1.00 0.00 C
501
+ ATOM 500 CG2 VAL A 63 26.923 16.692 13.409 1.00 0.00 C
502
+ ATOM 501 N ALA A 64 29.372 16.924 9.467 1.00 0.00 N
503
+ ATOM 502 CA ALA A 64 30.123 17.534 8.373 1.00 0.00 C
504
+ ATOM 503 C ALA A 64 29.358 17.429 7.057 1.00 0.00 C
505
+ ATOM 504 CB ALA A 64 31.495 16.878 8.241 1.00 0.00 C
506
+ ATOM 505 O ALA A 64 29.599 18.203 6.128 1.00 0.00 O
507
+ ATOM 506 N GLN A 65 28.484 16.484 6.952 1.00 0.00 N
508
+ ATOM 507 CA GLN A 65 27.737 16.243 5.722 1.00 0.00 C
509
+ ATOM 508 C GLN A 65 26.460 17.078 5.682 1.00 0.00 C
510
+ ATOM 509 CB GLN A 65 27.399 14.759 5.580 1.00 0.00 C
511
+ ATOM 510 O GLN A 65 25.757 17.097 4.670 1.00 0.00 O
512
+ ATOM 511 CG GLN A 65 28.620 13.859 5.446 1.00 0.00 C
513
+ ATOM 512 CD GLN A 65 28.267 12.384 5.452 1.00 0.00 C
514
+ ATOM 513 NE2 GLN A 65 29.067 11.585 6.150 1.00 0.00 N
515
+ ATOM 514 OE1 GLN A 65 27.283 11.965 4.835 1.00 0.00 O
516
+ ATOM 515 N MET A 66 26.114 17.704 6.763 1.00 0.00 N
517
+ ATOM 516 CA MET A 66 24.843 18.413 6.889 1.00 0.00 C
518
+ ATOM 517 C MET A 66 25.005 19.887 6.534 1.00 0.00 C
519
+ ATOM 518 CB MET A 66 24.288 18.274 8.307 1.00 0.00 C
520
+ ATOM 519 O MET A 66 26.007 20.509 6.891 1.00 0.00 O
521
+ ATOM 520 CG MET A 66 23.977 16.840 8.706 1.00 0.00 C
522
+ ATOM 521 SD MET A 66 23.527 16.685 10.478 1.00 0.00 S
523
+ ATOM 522 CE MET A 66 22.001 17.666 10.506 1.00 0.00 C
524
+ ATOM 523 N SER A 67 24.046 20.382 5.807 1.00 0.00 N
525
+ ATOM 524 CA SER A 67 24.048 21.821 5.562 1.00 0.00 C
526
+ ATOM 525 C SER A 67 23.272 22.566 6.641 1.00 0.00 C
527
+ ATOM 526 CB SER A 67 23.453 22.131 4.187 1.00 0.00 C
528
+ ATOM 527 O SER A 67 22.410 21.987 7.306 1.00 0.00 O
529
+ ATOM 528 OG SER A 67 22.102 21.707 4.118 1.00 0.00 O
530
+ ATOM 529 N VAL A 68 23.549 23.798 6.824 1.00 0.00 N
531
+ ATOM 530 CA VAL A 68 22.885 24.607 7.842 1.00 0.00 C
532
+ ATOM 531 C VAL A 68 21.372 24.538 7.651 1.00 0.00 C
533
+ ATOM 532 CB VAL A 68 23.362 26.075 7.799 1.00 0.00 C
534
+ ATOM 533 O VAL A 68 20.874 24.664 6.531 1.00 0.00 O
535
+ ATOM 534 CG1 VAL A 68 22.461 26.961 8.658 1.00 0.00 C
536
+ ATOM 535 CG2 VAL A 68 24.814 26.179 8.258 1.00 0.00 C
537
+ ATOM 536 N GLY A 69 20.684 24.326 8.693 1.00 0.00 N
538
+ ATOM 537 CA GLY A 69 19.234 24.228 8.655 1.00 0.00 C
539
+ ATOM 538 C GLY A 69 18.736 22.808 8.455 1.00 0.00 C
540
+ ATOM 539 O GLY A 69 17.538 22.544 8.565 1.00 0.00 O
541
+ ATOM 540 N GLN A 70 19.668 21.942 8.158 1.00 0.00 N
542
+ ATOM 541 CA GLN A 70 19.274 20.560 7.908 1.00 0.00 C
543
+ ATOM 542 C GLN A 70 18.981 19.827 9.214 1.00 0.00 C
544
+ ATOM 543 CB GLN A 70 20.361 19.823 7.125 1.00 0.00 C
545
+ ATOM 544 O GLN A 70 19.670 20.032 10.215 1.00 0.00 O
546
+ ATOM 545 CG GLN A 70 19.977 18.405 6.725 1.00 0.00 C
547
+ ATOM 546 CD GLN A 70 21.028 17.735 5.859 1.00 0.00 C
548
+ ATOM 547 NE2 GLN A 70 21.033 16.406 5.855 1.00 0.00 N
549
+ ATOM 548 OE1 GLN A 70 21.829 18.406 5.201 1.00 0.00 O
550
+ ATOM 549 N ARG A 71 17.939 19.062 9.192 1.00 0.00 N
551
+ ATOM 550 CA ARG A 71 17.651 18.065 10.219 1.00 0.00 C
552
+ ATOM 551 C ARG A 71 17.830 16.652 9.675 1.00 0.00 C
553
+ ATOM 552 CB ARG A 71 16.231 18.244 10.759 1.00 0.00 C
554
+ ATOM 553 O ARG A 71 17.293 16.316 8.617 1.00 0.00 O
555
+ ATOM 554 CG ARG A 71 15.896 17.328 11.926 1.00 0.00 C
556
+ ATOM 555 CD ARG A 71 14.507 17.610 12.483 1.00 0.00 C
557
+ ATOM 556 NE ARG A 71 14.145 16.662 13.533 1.00 0.00 N
558
+ ATOM 557 NH1 ARG A 71 11.911 17.247 13.577 1.00 0.00 N
559
+ ATOM 558 NH2 ARG A 71 12.703 15.619 14.983 1.00 0.00 N
560
+ ATOM 559 CZ ARG A 71 12.921 16.511 14.029 1.00 0.00 C
561
+ ATOM 560 N ALA A 72 18.587 15.822 10.434 1.00 0.00 N
562
+ ATOM 561 CA ALA A 72 18.933 14.503 9.910 1.00 0.00 C
563
+ ATOM 562 C ALA A 72 18.973 13.463 11.027 1.00 0.00 C
564
+ ATOM 563 CB ALA A 72 20.276 14.553 9.186 1.00 0.00 C
565
+ ATOM 564 O ALA A 72 19.227 13.798 12.187 1.00 0.00 O
566
+ ATOM 565 N LYS A 73 18.679 12.241 10.653 1.00 0.00 N
567
+ ATOM 566 CA LYS A 73 18.917 11.074 11.498 1.00 0.00 C
568
+ ATOM 567 C LYS A 73 20.305 10.489 11.251 1.00 0.00 C
569
+ ATOM 568 CB LYS A 73 17.848 10.008 11.252 1.00 0.00 C
570
+ ATOM 569 O LYS A 73 20.635 10.117 10.124 1.00 0.00 O
571
+ ATOM 570 CG LYS A 73 17.967 8.792 12.160 1.00 0.00 C
572
+ ATOM 571 CD LYS A 73 16.870 7.773 11.876 1.00 0.00 C
573
+ ATOM 572 CE LYS A 73 17.112 6.467 12.621 1.00 0.00 C
574
+ ATOM 573 NZ LYS A 73 16.121 5.418 12.236 1.00 0.00 N
575
+ ATOM 574 N LEU A 74 21.093 10.487 12.272 1.00 0.00 N
576
+ ATOM 575 CA LEU A 74 22.395 9.829 12.235 1.00 0.00 C
577
+ ATOM 576 C LEU A 74 22.331 8.456 12.894 1.00 0.00 C
578
+ ATOM 577 CB LEU A 74 23.451 10.693 12.929 1.00 0.00 C
579
+ ATOM 578 O LEU A 74 21.921 8.336 14.051 1.00 0.00 O
580
+ ATOM 579 CG LEU A 74 23.567 12.140 12.448 1.00 0.00 C
581
+ ATOM 580 CD1 LEU A 74 24.765 12.821 13.102 1.00 0.00 C
582
+ ATOM 581 CD2 LEU A 74 23.680 12.191 10.928 1.00 0.00 C
583
+ ATOM 582 N THR A 75 22.647 7.433 12.156 1.00 0.00 N
584
+ ATOM 583 CA THR A 75 22.850 6.104 12.720 1.00 0.00 C
585
+ ATOM 584 C THR A 75 24.335 5.756 12.766 1.00 0.00 C
586
+ ATOM 585 CB THR A 75 22.093 5.033 11.912 1.00 0.00 C
587
+ ATOM 586 O THR A 75 24.990 5.668 11.725 1.00 0.00 O
588
+ ATOM 587 CG2 THR A 75 22.184 3.668 12.587 1.00 0.00 C
589
+ ATOM 588 OG1 THR A 75 20.716 5.410 11.802 1.00 0.00 O
590
+ ATOM 589 N ILE A 76 24.822 5.586 13.966 1.00 0.00 N
591
+ ATOM 590 CA ILE A 76 26.260 5.496 14.196 1.00 0.00 C
592
+ ATOM 591 C ILE A 76 26.612 4.108 14.730 1.00 0.00 C
593
+ ATOM 592 CB ILE A 76 26.745 6.585 15.178 1.00 0.00 C
594
+ ATOM 593 O ILE A 76 26.082 3.679 15.757 1.00 0.00 O
595
+ ATOM 594 CG1 ILE A 76 26.376 7.979 14.654 1.00 0.00 C
596
+ ATOM 595 CG2 ILE A 76 28.254 6.469 15.412 1.00 0.00 C
597
+ ATOM 596 CD1 ILE A 76 26.691 9.108 15.625 1.00 0.00 C
598
+ ATOM 597 N SER A 77 27.543 3.448 14.011 1.00 0.00 N
599
+ ATOM 598 CA SER A 77 27.999 2.123 14.416 1.00 0.00 C
600
+ ATOM 599 C SER A 77 28.849 2.194 15.681 1.00 0.00 C
601
+ ATOM 600 CB SER A 77 28.799 1.463 13.292 1.00 0.00 C
602
+ ATOM 601 O SER A 77 29.451 3.229 15.973 1.00 0.00 O
603
+ ATOM 602 OG SER A 77 30.034 2.129 13.097 1.00 0.00 O
604
+ ATOM 603 N PRO A 78 28.968 1.117 16.381 1.00 0.00 N
605
+ ATOM 604 CA PRO A 78 29.693 1.116 17.654 1.00 0.00 C
606
+ ATOM 605 C PRO A 78 31.125 1.628 17.517 1.00 0.00 C
607
+ ATOM 606 CB PRO A 78 29.678 -0.359 18.065 1.00 0.00 C
608
+ ATOM 607 O PRO A 78 31.602 2.375 18.375 1.00 0.00 O
609
+ ATOM 608 CG PRO A 78 28.426 -0.910 17.465 1.00 0.00 C
610
+ ATOM 609 CD PRO A 78 28.201 -0.246 16.137 1.00 0.00 C
611
+ ATOM 610 N ASP A 79 31.765 1.296 16.447 1.00 0.00 N
612
+ ATOM 611 CA ASP A 79 33.166 1.682 16.299 1.00 0.00 C
613
+ ATOM 612 C ASP A 79 33.299 3.182 16.050 1.00 0.00 C
614
+ ATOM 613 CB ASP A 79 33.820 0.899 15.158 1.00 0.00 C
615
+ ATOM 614 O ASP A 79 34.372 3.756 16.252 1.00 0.00 O
616
+ ATOM 615 CG ASP A 79 33.936 -0.587 15.449 1.00 0.00 C
617
+ ATOM 616 OD1 ASP A 79 34.044 -0.971 16.634 1.00 0.00 O
618
+ ATOM 617 OD2 ASP A 79 33.922 -1.383 14.484 1.00 0.00 O
619
+ ATOM 618 N TYR A 80 32.282 3.858 15.668 1.00 0.00 N
620
+ ATOM 619 CA TYR A 80 32.277 5.302 15.463 1.00 0.00 C
621
+ ATOM 620 C TYR A 80 31.648 6.020 16.651 1.00 0.00 C
622
+ ATOM 621 CB TYR A 80 31.523 5.660 14.178 1.00 0.00 C
623
+ ATOM 622 O TYR A 80 31.495 7.244 16.635 1.00 0.00 O
624
+ ATOM 623 CG TYR A 80 32.368 5.556 12.931 1.00 0.00 C
625
+ ATOM 624 CD1 TYR A 80 32.426 6.605 12.016 1.00 0.00 C
626
+ ATOM 625 CD2 TYR A 80 33.108 4.409 12.665 1.00 0.00 C
627
+ ATOM 626 CE1 TYR A 80 33.199 6.513 10.864 1.00 0.00 C
628
+ ATOM 627 CE2 TYR A 80 33.886 4.306 11.516 1.00 0.00 C
629
+ ATOM 628 OH TYR A 80 34.694 5.265 9.485 1.00 0.00 O
630
+ ATOM 629 CZ TYR A 80 33.926 5.362 10.624 1.00 0.00 C
631
+ ATOM 630 N ALA A 81 31.258 5.207 17.664 1.00 0.00 N
632
+ ATOM 631 CA ALA A 81 30.658 5.756 18.878 1.00 0.00 C
633
+ ATOM 632 C ALA A 81 31.507 5.435 20.104 1.00 0.00 C
634
+ ATOM 633 CB ALA A 81 29.239 5.219 19.059 1.00 0.00 C
635
+ ATOM 634 O ALA A 81 32.633 5.922 20.232 1.00 0.00 O
636
+ ATOM 635 N TYR A 82 30.999 4.552 21.032 1.00 0.00 N
637
+ ATOM 636 CA TYR A 82 31.711 4.295 22.279 1.00 0.00 C
638
+ ATOM 637 C TYR A 82 32.304 2.892 22.289 1.00 0.00 C
639
+ ATOM 638 CB TYR A 82 30.776 4.476 23.478 1.00 0.00 C
640
+ ATOM 639 O TYR A 82 32.912 2.475 23.278 1.00 0.00 O
641
+ ATOM 640 CG TYR A 82 30.275 5.889 23.651 1.00 0.00 C
642
+ ATOM 641 CD1 TYR A 82 31.079 6.867 24.232 1.00 0.00 C
643
+ ATOM 642 CD2 TYR A 82 28.998 6.248 23.235 1.00 0.00 C
644
+ ATOM 643 CE1 TYR A 82 30.620 8.170 24.395 1.00 0.00 C
645
+ ATOM 644 CE2 TYR A 82 28.529 7.549 23.392 1.00 0.00 C
646
+ ATOM 645 OH TYR A 82 28.888 9.790 24.131 1.00 0.00 O
647
+ ATOM 646 CZ TYR A 82 29.347 8.501 23.972 1.00 0.00 C
648
+ ATOM 647 N GLY A 83 32.248 2.242 21.167 1.00 0.00 N
649
+ ATOM 648 CA GLY A 83 32.918 0.980 20.889 1.00 0.00 C
650
+ ATOM 649 C GLY A 83 32.640 -0.084 21.934 1.00 0.00 C
651
+ ATOM 650 O GLY A 83 31.508 -0.221 22.403 1.00 0.00 O
652
+ ATOM 651 N ALA A 84 33.637 -0.859 22.329 1.00 0.00 N
653
+ ATOM 652 CA ALA A 84 33.549 -2.037 23.187 1.00 0.00 C
654
+ ATOM 653 C ALA A 84 33.371 -1.637 24.649 1.00 0.00 C
655
+ ATOM 654 CB ALA A 84 34.791 -2.910 23.025 1.00 0.00 C
656
+ ATOM 655 O ALA A 84 32.803 -2.393 25.442 1.00 0.00 O
657
+ ATOM 656 N THR A 85 33.742 -0.501 25.010 1.00 0.00 N
658
+ ATOM 657 CA THR A 85 33.705 -0.076 26.404 1.00 0.00 C
659
+ ATOM 658 C THR A 85 32.357 0.555 26.742 1.00 0.00 C
660
+ ATOM 659 CB THR A 85 34.835 0.925 26.713 1.00 0.00 C
661
+ ATOM 660 O THR A 85 31.866 0.420 27.865 1.00 0.00 O
662
+ ATOM 661 CG2 THR A 85 34.905 1.230 28.206 1.00 0.00 C
663
+ ATOM 662 OG1 THR A 85 36.086 0.370 26.291 1.00 0.00 O
664
+ ATOM 663 N GLY A 86 31.752 1.158 25.692 1.00 0.00 N
665
+ ATOM 664 CA GLY A 86 30.552 1.931 25.974 1.00 0.00 C
666
+ ATOM 665 C GLY A 86 30.817 3.149 26.837 1.00 0.00 C
667
+ ATOM 666 O GLY A 86 31.942 3.651 26.884 1.00 0.00 O
668
+ ATOM 667 N HIS A 87 29.792 3.743 27.352 1.00 0.00 N
669
+ ATOM 668 CA HIS A 87 29.819 4.799 28.360 1.00 0.00 C
670
+ ATOM 669 C HIS A 87 29.079 4.372 29.623 1.00 0.00 C
671
+ ATOM 670 CB HIS A 87 29.210 6.086 27.803 1.00 0.00 C
672
+ ATOM 671 O HIS A 87 27.857 4.199 29.603 1.00 0.00 O
673
+ ATOM 672 CG HIS A 87 29.493 7.294 28.640 1.00 0.00 C
674
+ ATOM 673 CD2 HIS A 87 30.149 8.443 28.350 1.00 0.00 C
675
+ ATOM 674 ND1 HIS A 87 29.082 7.403 29.951 1.00 0.00 N
676
+ ATOM 675 CE1 HIS A 87 29.474 8.571 30.432 1.00 0.00 C
677
+ ATOM 676 NE2 HIS A 87 30.123 9.220 29.481 1.00 0.00 N
678
+ ATOM 677 N PRO A 88 29.884 4.137 30.727 1.00 0.00 N
679
+ ATOM 678 CA PRO A 88 29.311 3.482 31.905 1.00 0.00 C
680
+ ATOM 679 C PRO A 88 28.028 4.153 32.388 1.00 0.00 C
681
+ ATOM 680 CB PRO A 88 30.420 3.606 32.952 1.00 0.00 C
682
+ ATOM 681 O PRO A 88 27.996 5.372 32.574 1.00 0.00 O
683
+ ATOM 682 CG PRO A 88 31.683 3.717 32.161 1.00 0.00 C
684
+ ATOM 683 CD PRO A 88 31.370 4.394 30.857 1.00 0.00 C
685
+ ATOM 684 N GLY A 89 27.035 3.406 32.506 1.00 0.00 N
686
+ ATOM 685 CA GLY A 89 25.771 3.855 33.071 1.00 0.00 C
687
+ ATOM 686 C GLY A 89 24.829 4.439 32.036 1.00 0.00 C
688
+ ATOM 687 O GLY A 89 23.651 4.667 32.321 1.00 0.00 O
689
+ ATOM 688 N ILE A 90 25.385 4.627 30.823 1.00 0.00 N
690
+ ATOM 689 CA ILE A 90 24.521 5.331 29.881 1.00 0.00 C
691
+ ATOM 690 C ILE A 90 24.474 4.572 28.557 1.00 0.00 C
692
+ ATOM 691 CB ILE A 90 24.999 6.783 29.651 1.00 0.00 C
693
+ ATOM 692 O ILE A 90 23.396 4.208 28.081 1.00 0.00 O
694
+ ATOM 693 CG1 ILE A 90 25.038 7.549 30.978 1.00 0.00 C
695
+ ATOM 694 CG2 ILE A 90 24.100 7.492 28.635 1.00 0.00 C
696
+ ATOM 695 CD1 ILE A 90 25.641 8.942 30.871 1.00 0.00 C
697
+ ATOM 696 N ILE A 91 25.611 4.302 28.017 1.00 0.00 N
698
+ ATOM 697 CA ILE A 91 25.703 3.637 26.721 1.00 0.00 C
699
+ ATOM 698 C ILE A 91 26.293 2.240 26.899 1.00 0.00 C
700
+ ATOM 699 CB ILE A 91 26.554 4.456 25.724 1.00 0.00 C
701
+ ATOM 700 O ILE A 91 27.445 2.094 27.316 1.00 0.00 O
702
+ ATOM 701 CG1 ILE A 91 26.069 5.910 25.677 1.00 0.00 C
703
+ ATOM 702 CG2 ILE A 91 26.515 3.820 24.332 1.00 0.00 C
704
+ ATOM 703 CD1 ILE A 91 24.599 6.061 25.313 1.00 0.00 C
705
+ ATOM 704 N PRO A 92 25.595 1.175 26.660 1.00 0.00 N
706
+ ATOM 705 CA PRO A 92 26.155 -0.176 26.748 1.00 0.00 C
707
+ ATOM 706 C PRO A 92 27.267 -0.421 25.730 1.00 0.00 C
708
+ ATOM 707 CB PRO A 92 24.949 -1.075 26.466 1.00 0.00 C
709
+ ATOM 708 O PRO A 92 27.351 0.284 24.721 1.00 0.00 O
710
+ ATOM 709 CG PRO A 92 23.762 -0.180 26.614 1.00 0.00 C
711
+ ATOM 710 CD PRO A 92 24.188 1.231 26.327 1.00 0.00 C
712
+ ATOM 711 N PRO A 93 28.048 -1.417 26.008 1.00 0.00 N
713
+ ATOM 712 CA PRO A 93 29.048 -1.817 25.015 1.00 0.00 C
714
+ ATOM 713 C PRO A 93 28.426 -2.214 23.679 1.00 0.00 C
715
+ ATOM 714 CB PRO A 93 29.740 -3.014 25.673 1.00 0.00 C
716
+ ATOM 715 O PRO A 93 27.337 -2.794 23.648 1.00 0.00 O
717
+ ATOM 716 CG PRO A 93 29.509 -2.830 27.138 1.00 0.00 C
718
+ ATOM 717 CD PRO A 93 28.175 -2.168 27.331 1.00 0.00 C
719
+ ATOM 718 N HIS A 94 29.147 -1.851 22.559 1.00 0.00 N
720
+ ATOM 719 CA HIS A 94 28.837 -2.255 21.193 1.00 0.00 C
721
+ ATOM 720 C HIS A 94 27.473 -1.730 20.757 1.00 0.00 C
722
+ ATOM 721 CB HIS A 94 28.878 -3.780 21.063 1.00 0.00 C
723
+ ATOM 722 O HIS A 94 26.812 -2.335 19.911 1.00 0.00 O
724
+ ATOM 723 CG HIS A 94 30.232 -4.366 21.305 1.00 0.00 C
725
+ ATOM 724 CD2 HIS A 94 30.703 -5.125 22.324 1.00 0.00 C
726
+ ATOM 725 ND1 HIS A 94 31.287 -4.189 20.436 1.00 0.00 N
727
+ ATOM 726 CE1 HIS A 94 32.351 -4.817 20.910 1.00 0.00 C
728
+ ATOM 727 NE2 HIS A 94 32.023 -5.393 22.054 1.00 0.00 N
729
+ ATOM 728 N ALA A 95 27.103 -0.651 21.379 1.00 0.00 N
730
+ ATOM 729 CA ALA A 95 25.789 -0.098 21.059 1.00 0.00 C
731
+ ATOM 730 C ALA A 95 25.842 0.741 19.786 1.00 0.00 C
732
+ ATOM 731 CB ALA A 95 25.267 0.740 22.224 1.00 0.00 C
733
+ ATOM 732 O ALA A 95 26.799 1.486 19.566 1.00 0.00 O
734
+ ATOM 733 N THR A 96 24.907 0.525 18.930 1.00 0.00 N
735
+ ATOM 734 CA THR A 96 24.604 1.455 17.846 1.00 0.00 C
736
+ ATOM 735 C THR A 96 23.778 2.632 18.360 1.00 0.00 C
737
+ ATOM 736 CB THR A 96 23.847 0.754 16.703 1.00 0.00 C
738
+ ATOM 737 O THR A 96 22.786 2.440 19.064 1.00 0.00 O
739
+ ATOM 738 CG2 THR A 96 23.521 1.731 15.579 1.00 0.00 C
740
+ ATOM 739 OG1 THR A 96 24.659 -0.306 16.181 1.00 0.00 O
741
+ ATOM 740 N LEU A 97 24.189 3.820 18.005 1.00 0.00 N
742
+ ATOM 741 CA LEU A 97 23.509 5.016 18.488 1.00 0.00 C
743
+ ATOM 742 C LEU A 97 22.740 5.697 17.360 1.00 0.00 C
744
+ ATOM 743 CB LEU A 97 24.514 5.995 19.100 1.00 0.00 C
745
+ ATOM 744 O LEU A 97 23.180 5.685 16.208 1.00 0.00 O
746
+ ATOM 745 CG LEU A 97 25.399 5.446 20.220 1.00 0.00 C
747
+ ATOM 746 CD1 LEU A 97 26.314 6.541 20.758 1.00 0.00 C
748
+ ATOM 747 CD2 LEU A 97 24.545 4.859 21.338 1.00 0.00 C
749
+ ATOM 748 N VAL A 98 21.627 6.228 17.691 1.00 0.00 N
750
+ ATOM 749 CA VAL A 98 20.792 6.975 16.755 1.00 0.00 C
751
+ ATOM 750 C VAL A 98 20.580 8.396 17.272 1.00 0.00 C
752
+ ATOM 751 CB VAL A 98 19.431 6.281 16.529 1.00 0.00 C
753
+ ATOM 752 O VAL A 98 20.167 8.591 18.418 1.00 0.00 O
754
+ ATOM 753 CG1 VAL A 98 18.570 7.084 15.555 1.00 0.00 C
755
+ ATOM 754 CG2 VAL A 98 19.637 4.858 16.015 1.00 0.00 C
756
+ ATOM 755 N PHE A 99 20.889 9.322 16.405 1.00 0.00 N
757
+ ATOM 756 CA PHE A 99 20.706 10.718 16.783 1.00 0.00 C
758
+ ATOM 757 C PHE A 99 19.779 11.427 15.802 1.00 0.00 C
759
+ ATOM 758 CB PHE A 99 22.055 11.441 16.846 1.00 0.00 C
760
+ ATOM 759 O PHE A 99 19.874 11.223 14.591 1.00 0.00 O
761
+ ATOM 760 CG PHE A 99 22.954 10.952 17.950 1.00 0.00 C
762
+ ATOM 761 CD1 PHE A 99 22.926 11.549 19.205 1.00 0.00 C
763
+ ATOM 762 CD2 PHE A 99 23.828 9.894 17.733 1.00 0.00 C
764
+ ATOM 763 CE1 PHE A 99 23.758 11.099 20.227 1.00 0.00 C
765
+ ATOM 764 CE2 PHE A 99 24.661 9.439 18.750 1.00 0.00 C
766
+ ATOM 765 CZ PHE A 99 24.624 10.043 19.996 1.00 0.00 C
767
+ ATOM 766 N ASP A 100 18.856 12.125 16.334 1.00 0.00 N
768
+ ATOM 767 CA ASP A 100 18.165 13.189 15.610 1.00 0.00 C
769
+ ATOM 768 C ASP A 100 18.883 14.526 15.783 1.00 0.00 C
770
+ ATOM 769 CB ASP A 100 16.715 13.305 16.084 1.00 0.00 C
771
+ ATOM 770 O ASP A 100 18.900 15.091 16.879 1.00 0.00 O
772
+ ATOM 771 CG ASP A 100 15.911 14.318 15.288 1.00 0.00 C
773
+ ATOM 772 OD1 ASP A 100 16.508 15.251 14.709 1.00 0.00 O
774
+ ATOM 773 OD2 ASP A 100 14.669 14.182 15.241 1.00 0.00 O
775
+ ATOM 774 N VAL A 101 19.424 15.041 14.688 1.00 0.00 N
776
+ ATOM 775 CA VAL A 101 20.287 16.212 14.801 1.00 0.00 C
777
+ ATOM 776 C VAL A 101 19.793 17.310 13.861 1.00 0.00 C
778
+ ATOM 777 CB VAL A 101 21.760 15.866 14.488 1.00 0.00 C
779
+ ATOM 778 O VAL A 101 19.447 17.040 12.709 1.00 0.00 O
780
+ ATOM 779 CG1 VAL A 101 22.645 17.105 14.613 1.00 0.00 C
781
+ ATOM 780 CG2 VAL A 101 22.254 14.756 15.413 1.00 0.00 C
782
+ ATOM 781 N GLU A 102 19.762 18.482 14.343 1.00 0.00 N
783
+ ATOM 782 CA GLU A 102 19.497 19.681 13.553 1.00 0.00 C
784
+ ATOM 783 C GLU A 102 20.659 20.666 13.639 1.00 0.00 C
785
+ ATOM 784 CB GLU A 102 18.201 20.353 14.013 1.00 0.00 C
786
+ ATOM 785 O GLU A 102 21.000 21.139 14.725 1.00 0.00 O
787
+ ATOM 786 CG GLU A 102 17.777 21.529 13.145 1.00 0.00 C
788
+ ATOM 787 CD GLU A 102 16.485 22.182 13.609 1.00 0.00 C
789
+ ATOM 788 OE1 GLU A 102 15.919 21.744 14.636 1.00 0.00 O
790
+ ATOM 789 OE2 GLU A 102 16.035 23.139 12.940 1.00 0.00 O
791
+ ATOM 790 N LEU A 103 21.247 20.946 12.517 1.00 0.00 N
792
+ ATOM 791 CA LEU A 103 22.325 21.928 12.461 1.00 0.00 C
793
+ ATOM 792 C LEU A 103 21.767 23.344 12.362 1.00 0.00 C
794
+ ATOM 793 CB LEU A 103 23.246 21.646 11.272 1.00 0.00 C
795
+ ATOM 794 O LEU A 103 21.241 23.737 11.317 1.00 0.00 O
796
+ ATOM 795 CG LEU A 103 24.408 22.619 11.069 1.00 0.00 C
797
+ ATOM 796 CD1 LEU A 103 25.293 22.654 12.310 1.00 0.00 C
798
+ ATOM 797 CD2 LEU A 103 25.221 22.233 9.838 1.00 0.00 C
799
+ ATOM 798 N LEU A 104 21.897 24.117 13.454 1.00 0.00 N
800
+ ATOM 799 CA LEU A 104 21.247 25.420 13.538 1.00 0.00 C
801
+ ATOM 800 C LEU A 104 22.087 26.491 12.849 1.00 0.00 C
802
+ ATOM 801 CB LEU A 104 21.008 25.806 15.000 1.00 0.00 C
803
+ ATOM 802 O LEU A 104 21.571 27.263 12.038 1.00 0.00 O
804
+ ATOM 803 CG LEU A 104 20.186 24.822 15.835 1.00 0.00 C
805
+ ATOM 804 CD1 LEU A 104 20.133 25.278 17.290 1.00 0.00 C
806
+ ATOM 805 CD2 LEU A 104 18.780 24.680 15.262 1.00 0.00 C
807
+ ATOM 806 N LYS A 105 23.273 26.518 13.123 1.00 0.00 N
808
+ ATOM 807 CA LYS A 105 24.173 27.512 12.548 1.00 0.00 C
809
+ ATOM 808 C LYS A 105 25.633 27.137 12.789 1.00 0.00 C
810
+ ATOM 809 CB LYS A 105 23.885 28.897 13.129 1.00 0.00 C
811
+ ATOM 810 O LYS A 105 25.922 26.163 13.487 1.00 0.00 O
812
+ ATOM 811 CG LYS A 105 24.129 29.003 14.627 1.00 0.00 C
813
+ ATOM 812 CD LYS A 105 23.834 30.405 15.144 1.00 0.00 C
814
+ ATOM 813 CE LYS A 105 24.102 30.519 16.639 1.00 0.00 C
815
+ ATOM 814 NZ LYS A 105 24.017 31.934 17.110 1.00 0.00 N
816
+ ATOM 815 N LEU A 106 26.510 27.854 12.137 1.00 0.00 N
817
+ ATOM 816 CA LEU A 106 27.956 27.736 12.288 1.00 0.00 C
818
+ ATOM 817 C LEU A 106 28.547 29.015 12.872 1.00 0.00 C
819
+ ATOM 818 CB LEU A 106 28.613 27.427 10.940 1.00 0.00 C
820
+ ATOM 819 O LEU A 106 28.091 30.116 12.557 1.00 0.00 O
821
+ ATOM 820 CG LEU A 106 28.083 26.201 10.193 1.00 0.00 C
822
+ ATOM 821 CD1 LEU A 106 28.715 26.110 8.809 1.00 0.00 C
823
+ ATOM 822 CD2 LEU A 106 28.350 24.931 10.993 1.00 0.00 C
824
+ ATOM 823 N GLU A 107 29.560 28.683 13.718 1.00 0.00 N
825
+ ATOM 824 CA GLU A 107 30.265 29.806 14.327 1.00 0.00 C
826
+ ATOM 825 C GLU A 107 31.776 29.668 14.156 1.00 0.00 C
827
+ ATOM 826 CB GLU A 107 29.912 29.923 15.811 1.00 0.00 C
828
+ ATOM 827 O GLU A 107 32.305 28.554 14.152 1.00 0.00 O
829
+ ATOM 828 CG GLU A 107 28.432 30.161 16.074 1.00 0.00 C
830
+ ATOM 829 CD GLU A 107 28.093 30.250 17.553 1.00 0.00 C
831
+ ATOM 830 OE1 GLU A 107 28.959 29.925 18.397 1.00 0.00 O
832
+ ATOM 831 OE2 GLU A 107 26.950 30.647 17.873 1.00 0.00 O
833
+ ATOM 832 OXT GLU A 107 31.808 30.876 14.071 1.00 0.00 O
834
+ TER 833 GLU A 107
835
+ END
1j4r/1j4r_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1jiz/1jiz_ligand.mol2 ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1jiz_ligand
7
+ 48 49 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 1.1390 3.5750 70.5240 N.am 1 CGS -0.1998
14
+ 2 CC 2.2500 2.9170 71.2670 C.3 1 CGS 0.0722
15
+ 3 CA 1.2060 3.6250 69.0140 C.3 1 CGS 0.1479
16
+ 4 S4 0.0620 4.5770 71.3470 S.o2 1 CGS 0.0697
17
+ 5 C5 2.0110 1.5020 71.7820 C.ar 1 CGS 0.0038
18
+ 6 CD 1.9210 1.1940 73.1620 C.ar 1 CGS -0.0389
19
+ 7 CE 1.6990 -0.1390 73.5450 C.ar 1 CGS -0.0404
20
+ 8 CZ 1.5730 -1.1230 72.5550 C.ar 1 CGS 0.0042
21
+ 9 N11 1.6530 -0.8580 71.2370 N.ar 1 CGS -0.3044
22
+ 10 CY 1.8660 0.4200 70.8800 C.ar 1 CGS 0.0141
23
+ 11 C17 0.8620 6.0690 71.7570 C.ar 1 CGS 0.0975
24
+ 12 CE2 1.6320 6.1720 72.9650 C.ar 1 CGS -0.0440
25
+ 13 CD2 2.2760 7.3370 73.3350 C.ar 1 CGS -0.0313
26
+ 14 C20 2.2090 8.5000 72.5330 C.ar 1 CGS 0.0908
27
+ 15 CD1 1.4560 8.4280 71.3300 C.ar 1 CGS -0.0313
28
+ 16 CE1 0.8050 7.2680 70.9470 C.ar 1 CGS -0.0440
29
+ 17 O27 2.8540 9.6460 72.9220 O.3 1 CGS -0.3212
30
+ 18 COM 3.4760 9.7840 74.1960 C.3 1 CGS 0.0594
31
+ 19 O32 -1.0320 4.8810 70.4510 O.2 1 CGS -0.1512
32
+ 20 O33 -0.3160 3.9390 72.5850 O.2 1 CGS -0.1512
33
+ 21 C34 2.4520 4.5110 68.6630 C.2 1 CGS 0.3094
34
+ 22 N35 2.1430 5.7570 68.0800 N.2 1 CGS 0.0370
35
+ 23 CB 1.2080 2.3550 68.1010 C.3 1 CGS -0.0084
36
+ 24 CG2 1.4000 2.6090 66.5930 C.3 1 CGS -0.0587
37
+ 25 CG1 -0.0870 1.5300 68.2950 C.3 1 CGS -0.0587
38
+ 26 O47 3.6360 4.2210 68.8460 O.2 1 CGS -0.3261
39
+ 27 O48 3.0960 6.5910 67.7420 O.2 1 CGS -0.1732
40
+ 28 H1 2.4847 3.5488 72.1363 H 1 CGS 0.0659
41
+ 29 H2 3.1199 2.8804 70.5947 H 1 CGS 0.0659
42
+ 30 H3 0.3041 4.1765 68.7101 H 1 CGS 0.0771
43
+ 31 H4 2.0217 1.9732 73.9089 H 1 CGS 0.0678
44
+ 32 H5 1.6260 -0.4035 74.5937 H 1 CGS 0.0693
45
+ 33 H6 1.4028 -2.1476 72.8653 H 1 CGS 0.0767
46
+ 34 H7 1.9319 0.6394 69.8205 H 1 CGS 0.0766
47
+ 35 H8 1.7107 5.3042 73.6098 H 1 CGS 0.0608
48
+ 36 H9 2.8438 7.3601 74.2581 H 1 CGS 0.0542
49
+ 37 H10 1.3897 9.3045 70.6956 H 1 CGS 0.0542
50
+ 38 H11 0.2408 7.2569 70.0215 H 1 CGS 0.0608
51
+ 39 H12 3.9251 10.7848 74.2783 H 1 CGS 0.0577
52
+ 40 H13 4.2599 9.0202 74.3060 H 1 CGS 0.0577
53
+ 41 H14 2.7234 9.6537 74.9876 H 1 CGS 0.0577
54
+ 42 H15 2.0554 1.7364 68.4315 H 1 CGS 0.0339
55
+ 43 H16 1.3843 1.6498 66.0547 H 1 CGS 0.0234
56
+ 44 H17 2.3659 3.1078 66.4252 H 1 CGS 0.0234
57
+ 45 H18 0.5868 3.2506 66.2227 H 1 CGS 0.0234
58
+ 46 H19 -0.2421 1.3378 69.3669 H 1 CGS 0.0234
59
+ 47 H20 0.0043 0.5730 67.7604 H 1 CGS 0.0234
60
+ 48 H21 -0.9436 2.0928 67.8957 H 1 CGS 0.0234
61
+ @<TRIPOS>BOND
62
+ 1 1 2 1
63
+ 2 1 3 1
64
+ 3 1 4 am
65
+ 4 2 5 1
66
+ 5 3 21 1
67
+ 6 3 23 1
68
+ 7 4 11 1
69
+ 8 4 19 2
70
+ 9 4 20 2
71
+ 10 5 6 ar
72
+ 11 5 10 ar
73
+ 12 6 7 ar
74
+ 13 7 8 ar
75
+ 14 8 9 ar
76
+ 15 9 10 ar
77
+ 16 11 12 ar
78
+ 17 11 16 ar
79
+ 18 12 13 ar
80
+ 19 13 14 ar
81
+ 20 14 15 ar
82
+ 21 14 17 1
83
+ 22 15 16 ar
84
+ 23 17 18 1
85
+ 24 21 22 1
86
+ 25 21 26 2
87
+ 26 22 27 2
88
+ 27 23 24 1
89
+ 28 23 25 1
90
+ 29 2 28 1
91
+ 30 2 29 1
92
+ 31 3 30 1
93
+ 32 6 31 1
94
+ 33 7 32 1
95
+ 34 8 33 1
96
+ 35 10 34 1
97
+ 36 12 35 1
98
+ 37 13 36 1
99
+ 38 15 37 1
100
+ 39 16 38 1
101
+ 40 18 39 1
102
+ 41 18 40 1
103
+ 42 18 41 1
104
+ 43 23 42 1
105
+ 44 24 43 1
106
+ 45 24 44 1
107
+ 46 24 45 1
108
+ 47 25 46 1
109
+ 48 25 47 1
110
+ 49 25 48 1
111
+ @<TRIPOS>SUBSTRUCTURE
112
+ 1 CGS 1
113
+
1jiz/1jiz_ligand.sdf ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1jiz_ligand
2
+ -I-interpret-
3
+
4
+ 48 49 0 0 0 0 0 0 0 0999 V2000
5
+ 1.1390 3.5750 70.5240 N 0 0 0 0 0
6
+ 2.2500 2.9170 71.2670 C 0 0 0 0 0
7
+ 1.2060 3.6250 69.0140 C 0 0 0 0 0
8
+ 0.0620 4.5770 71.3470 S 0 0 0 0 0
9
+ 2.0110 1.5020 71.7820 C 0 0 0 0 0
10
+ 1.9210 1.1940 73.1620 C 0 0 0 0 0
11
+ 1.6990 -0.1390 73.5450 C 0 0 0 0 0
12
+ 1.5730 -1.1230 72.5550 C 0 0 0 0 0
13
+ 1.6530 -0.8580 71.2370 N 0 0 0 0 0
14
+ 1.8660 0.4200 70.8800 C 0 0 0 0 0
15
+ 0.8620 6.0690 71.7570 C 0 0 0 0 0
16
+ 1.6320 6.1720 72.9650 C 0 0 0 0 0
17
+ 2.2760 7.3370 73.3350 C 0 0 0 0 0
18
+ 2.2090 8.5000 72.5330 C 0 0 0 0 0
19
+ 1.4560 8.4280 71.3300 C 0 0 0 0 0
20
+ 0.8050 7.2680 70.9470 C 0 0 0 0 0
21
+ 2.8540 9.6460 72.9220 O 0 0 0 0 0
22
+ 3.4760 9.7840 74.1960 C 0 0 0 0 0
23
+ -1.0320 4.8810 70.4510 O 0 0 0 0 0
24
+ -0.3160 3.9390 72.5850 O 0 0 0 0 0
25
+ 2.4520 4.5110 68.6630 C 0 0 0 0 0
26
+ 2.1430 5.7570 68.0800 N 0 0 0 0 0
27
+ 1.2080 2.3550 68.1010 C 0 0 0 0 0
28
+ 1.4000 2.6090 66.5930 C 0 0 0 0 0
29
+ -0.0870 1.5300 68.2950 C 0 0 0 0 0
30
+ 3.6360 4.2210 68.8460 O 0 0 0 0 0
31
+ 3.0960 6.5910 67.7420 O 0 0 0 0 0
32
+ 2.4124 3.5288 72.1544 H 0 0 0 0 0
33
+ 3.0713 2.8354 70.5551 H 0 0 0 0 0
34
+ 0.2125 3.9955 68.7614 H 0 0 0 0 0
35
+ 2.0222 1.9775 73.9130 H 0 0 0 0 0
36
+ 1.6256 -0.4050 74.5995 H 0 0 0 0 0
37
+ 1.4019 -2.1533 72.8671 H 0 0 0 0 0
38
+ 1.9322 0.6406 69.8146 H 0 0 0 0 0
39
+ 1.7112 5.2994 73.6134 H 0 0 0 0 0
40
+ 2.8469 7.3602 74.2632 H 0 0 0 0 0
41
+ 1.3893 9.3093 70.6921 H 0 0 0 0 0
42
+ 0.2377 7.2568 70.0163 H 0 0 0 0 0
43
+ 2.7292 9.6546 74.9794 H 0 0 0 0 0
44
+ 4.2525 9.0266 74.3038 H 0 0 0 0 0
45
+ 3.9206 10.7760 74.2763 H 0 0 0 0 0
46
+ 2.0894 1.8068 68.4338 H 0 0 0 0 0
47
+ 1.4830 1.6547 66.0728 H 0 0 0 0 0
48
+ 0.5433 3.1614 66.2069 H 0 0 0 0 0
49
+ 2.3090 3.1899 66.4365 H 0 0 0 0 0
50
+ -0.9350 2.0887 67.8989 H 0 0 0 0 0
51
+ 0.0048 0.5821 67.7648 H 0 0 0 0 0
52
+ -0.2396 1.3402 69.3574 H 0 0 0 0 0
53
+ 1 2 1 0 0 0
54
+ 1 3 1 0 0 0
55
+ 1 4 1 0 0 0
56
+ 2 5 1 0 0 0
57
+ 3 21 1 0 0 0
58
+ 3 23 1 0 0 0
59
+ 4 11 1 0 0 0
60
+ 4 19 2 0 0 0
61
+ 4 20 2 0 0 0
62
+ 5 6 4 0 0 0
63
+ 5 10 4 0 0 0
64
+ 6 7 4 0 0 0
65
+ 7 8 4 0 0 0
66
+ 8 9 4 0 0 0
67
+ 9 10 4 0 0 0
68
+ 11 12 4 0 0 0
69
+ 11 16 4 0 0 0
70
+ 12 13 4 0 0 0
71
+ 13 14 4 0 0 0
72
+ 14 15 4 0 0 0
73
+ 14 17 1 0 0 0
74
+ 15 16 4 0 0 0
75
+ 17 18 1 0 0 0
76
+ 21 22 1 0 0 0
77
+ 21 26 2 0 0 0
78
+ 22 27 2 0 0 0
79
+ 23 24 1 0 0 0
80
+ 23 25 1 0 0 0
81
+ 2 28 1 0 0 0
82
+ 2 29 1 0 0 0
83
+ 3 30 1 0 0 0
84
+ 6 31 1 0 0 0
85
+ 7 32 1 0 0 0
86
+ 8 33 1 0 0 0
87
+ 10 34 1 0 0 0
88
+ 12 35 1 0 0 0
89
+ 13 36 1 0 0 0
90
+ 15 37 1 0 0 0
91
+ 16 38 1 0 0 0
92
+ 18 39 1 0 0 0
93
+ 18 40 1 0 0 0
94
+ 18 41 1 0 0 0
95
+ 23 42 1 0 0 0
96
+ 24 43 1 0 0 0
97
+ 24 44 1 0 0 0
98
+ 24 45 1 0 0 0
99
+ 25 46 1 0 0 0
100
+ 25 47 1 0 0 0
101
+ 25 48 1 0 0 0
102
+ M END
103
+ $$$$
1jiz/1jiz_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1jiz/1jiz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pau/1pau_ligand.mol2 ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1pau_ligand
7
+ 64 63 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C 41.7980 98.3890 26.8380 C.2 1 ACE 0.1752
14
+ 2 O 40.5880 98.4010 26.6070 O.2 1 ACE -0.3972
15
+ 3 CH3 42.3080 98.5960 28.2510 C.3 1 ACE 0.0258
16
+ 4 N 42.7160 98.1890 25.9010 N.am 1 ASP -0.2643
17
+ 5 CA 42.3630 97.9900 24.5040 C.3 1 ASP 0.1422
18
+ 6 C 41.8710 96.5740 24.2070 C.2 1 ASP 0.2056
19
+ 7 O 42.4600 95.5900 24.6730 O.2 1 ASP -0.3943
20
+ 8 CB 43.5540 98.3380 23.6060 C.3 1 ASP 0.0406
21
+ 9 CG 43.9000 99.8220 23.6320 C.2 1 ASP 0.0393
22
+ 10 OD1 43.0170 100.6550 23.9260 O.co2 1 ASP -0.5688
23
+ 11 OD2 45.0610 100.1610 23.3410 O.co2 1 ASP -0.5688
24
+ 12 N 40.8040 96.4900 23.4150 N.am 1 GLU -0.2635
25
+ 13 CA 40.1920 95.2280 23.0130 C.3 1 GLU 0.1325
26
+ 14 C 39.7660 95.3490 21.5530 C.2 1 GLU 0.2040
27
+ 15 O 39.6060 96.4590 21.0530 O.2 1 GLU -0.3944
28
+ 16 CB 38.9780 94.9250 23.8920 C.3 1 GLU -0.0008
29
+ 17 CG 39.3260 94.6850 25.3530 C.3 1 GLU 0.0044
30
+ 18 CD 38.1240 94.3360 26.2100 C.2 1 GLU 0.0350
31
+ 19 OE1 37.2110 93.6300 25.7320 O.co2 1 GLU -0.5690
32
+ 20 OE2 38.1000 94.7580 27.3810 O.co2 1 GLU -0.5690
33
+ 21 N 39.5800 94.2180 20.8750 N.am 1 VAL -0.2635
34
+ 22 CA 39.1860 94.2150 19.4640 C.3 1 VAL 0.1331
35
+ 23 C 37.7060 93.8930 19.2350 C.2 1 VAL 0.2023
36
+ 24 O 37.0550 93.3210 20.1050 O.2 1 VAL -0.3945
37
+ 25 CB 40.0460 93.2320 18.6560 C.3 1 VAL -0.0063
38
+ 26 CG1 41.4810 93.7320 18.5650 C.3 1 VAL -0.0584
39
+ 27 CG2 40.0030 91.8520 19.2950 C.3 1 VAL -0.0584
40
+ 28 N 37.1930 94.2630 18.0610 N.am 1 ASJ -0.2781
41
+ 29 CA 35.7910 94.0450 17.6710 C.3 1 ASJ 0.0764
42
+ 30 C 35.6730 93.2430 16.3870 C.3 1 ASJ 0.0687
43
+ 31 O 35.3140 91.8900 16.7020 O.3 1 ASJ -0.3926
44
+ 32 CB 35.0860 95.3760 17.4430 C.3 1 ASJ 0.0254
45
+ 33 CG 34.3850 95.8750 18.6600 C.2 1 ASJ 0.0371
46
+ 34 OD1 34.0670 95.0600 19.5500 O.co2 1 ASJ -0.5689
47
+ 35 OD2 34.1280 97.0890 18.7140 O.co2 1 ASJ -0.5689
48
+ 36 H1 43.4071 98.5518 28.2542 H 1 ACE 0.0467
49
+ 37 H2 41.9074 97.8072 28.9047 H 1 ACE 0.0467
50
+ 38 H3 41.9795 99.5792 28.6191 H 1 ACE 0.0467
51
+ 39 H4 43.6808 98.1746 26.1635 H 1 ASP 0.1884
52
+ 40 H5 41.5420 98.6826 24.2670 H 1 ASP 0.0819
53
+ 41 H6 43.3099 98.0522 22.5722 H 1 ASP 0.0478
54
+ 42 H7 44.4300 97.7670 23.9472 H 1 ASP 0.0478
55
+ 43 H8 40.3993 97.3396 23.0767 H 1 GLU 0.1883
56
+ 44 H9 40.9248 94.4142 23.1167 H 1 GLU 0.0801
57
+ 45 H10 38.4819 94.0246 23.5007 H 1 GLU 0.0330
58
+ 46 H11 38.2865 95.7786 23.8354 H 1 GLU 0.0330
59
+ 47 H12 39.7878 95.5984 25.7559 H 1 GLU 0.0433
60
+ 48 H13 40.0459 93.8552 25.4080 H 1 GLU 0.0433
61
+ 49 H14 39.7133 93.3444 21.3431 H 1 VAL 0.1883
62
+ 50 H15 39.3681 95.2275 19.0745 H 1 VAL 0.0802
63
+ 51 H16 39.6352 93.1605 17.6381 H 1 VAL 0.0343
64
+ 52 H17 42.0822 93.0172 17.9839 H 1 VAL 0.0234
65
+ 53 H18 41.9012 93.8268 19.5771 H 1 VAL 0.0234
66
+ 54 H19 41.4966 94.7132 18.0681 H 1 VAL 0.0234
67
+ 55 H20 38.9601 91.5070 19.3526 H 1 VAL 0.0234
68
+ 56 H21 40.4286 91.9035 20.3080 H 1 VAL 0.0234
69
+ 57 H22 40.5891 91.1477 18.6864 H 1 VAL 0.0234
70
+ 58 H23 37.7977 94.7161 17.4060 H 1 ASJ 0.1857
71
+ 59 H24 35.2859 93.4997 18.4819 H 1 ASJ 0.0597
72
+ 60 H25 36.6373 93.2532 15.8579 H 1 ASJ 0.0581
73
+ 61 H26 34.8982 93.6885 15.7458 H 1 ASJ 0.0581
74
+ 62 H27 35.2401 91.3880 15.8989 H 1 ASJ 0.2095
75
+ 63 H28 34.3462 95.2486 16.6390 H 1 ASJ 0.0454
76
+ 64 H29 35.8343 96.1222 17.1379 H 1 ASJ 0.0454
77
+ @<TRIPOS>BOND
78
+ 1 1 2 2
79
+ 2 1 3 1
80
+ 3 1 4 am
81
+ 4 4 5 1
82
+ 5 5 6 1
83
+ 6 5 8 1
84
+ 7 6 7 2
85
+ 8 6 12 am
86
+ 9 8 9 1
87
+ 10 9 10 ar
88
+ 11 9 11 ar
89
+ 12 12 13 1
90
+ 13 13 14 1
91
+ 14 13 16 1
92
+ 15 14 15 2
93
+ 16 14 21 am
94
+ 17 16 17 1
95
+ 18 17 18 1
96
+ 19 18 19 ar
97
+ 20 18 20 ar
98
+ 21 21 22 1
99
+ 22 22 23 1
100
+ 23 22 25 1
101
+ 24 23 24 2
102
+ 25 23 28 am
103
+ 26 25 26 1
104
+ 27 25 27 1
105
+ 28 28 29 1
106
+ 29 29 30 1
107
+ 30 29 32 1
108
+ 31 30 31 1
109
+ 32 32 33 1
110
+ 33 33 34 ar
111
+ 34 33 35 ar
112
+ 35 3 36 1
113
+ 36 3 37 1
114
+ 37 3 38 1
115
+ 38 4 39 1
116
+ 39 5 40 1
117
+ 40 8 41 1
118
+ 41 8 42 1
119
+ 42 12 43 1
120
+ 43 13 44 1
121
+ 44 16 45 1
122
+ 45 16 46 1
123
+ 46 17 47 1
124
+ 47 17 48 1
125
+ 48 21 49 1
126
+ 49 22 50 1
127
+ 50 25 51 1
128
+ 51 26 52 1
129
+ 52 26 53 1
130
+ 53 26 54 1
131
+ 54 27 55 1
132
+ 55 27 56 1
133
+ 56 27 57 1
134
+ 57 28 58 1
135
+ 58 29 59 1
136
+ 59 30 60 1
137
+ 60 30 61 1
138
+ 61 31 62 1
139
+ 62 32 63 1
140
+ 63 32 64 1
141
+ @<TRIPOS>SUBSTRUCTURE
142
+ 1 ACE 1
143
+
1pau/1pau_ligand.sdf ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1pau_ligand
2
+ -I-interpret-
3
+
4
+ 67 66 0 0 0 0 0 0 0 0999 V2000
5
+ 41.7980 98.3890 26.8380 C 0 0 0 0 0
6
+ 40.5880 98.4010 26.6070 O 0 0 0 0 0
7
+ 42.3080 98.5960 28.2510 C 0 0 0 0 0
8
+ 42.7160 98.1890 25.9010 N 0 0 0 0 0
9
+ 42.3630 97.9900 24.5040 C 0 0 0 0 0
10
+ 41.8710 96.5740 24.2070 C 0 0 0 0 0
11
+ 42.4600 95.5900 24.6730 O 0 0 0 0 0
12
+ 43.5540 98.3380 23.6060 C 0 0 0 0 0
13
+ 43.9000 99.8220 23.6320 C 0 0 0 0 0
14
+ 43.0170 100.6550 23.9260 O 0 0 0 0 0
15
+ 45.0610 100.1610 23.3410 O 0 0 0 0 0
16
+ 40.8040 96.4900 23.4150 N 0 0 0 0 0
17
+ 40.1920 95.2280 23.0130 C 0 0 0 0 0
18
+ 39.7660 95.3490 21.5530 C 0 0 0 0 0
19
+ 39.6060 96.4590 21.0530 O 0 0 0 0 0
20
+ 38.9780 94.9250 23.8920 C 0 0 0 0 0
21
+ 39.3260 94.6850 25.3530 C 0 0 0 0 0
22
+ 38.1240 94.3360 26.2100 C 0 0 0 0 0
23
+ 37.2110 93.6300 25.7320 O 0 0 0 0 0
24
+ 38.1000 94.7580 27.3810 O 0 0 0 0 0
25
+ 39.5800 94.2180 20.8750 N 0 0 0 0 0
26
+ 39.1860 94.2150 19.4640 C 0 0 0 0 0
27
+ 37.7060 93.8930 19.2350 C 0 0 0 0 0
28
+ 37.0550 93.3210 20.1050 O 0 0 0 0 0
29
+ 40.0460 93.2320 18.6560 C 0 0 0 0 0
30
+ 41.4810 93.7320 18.5650 C 0 0 0 0 0
31
+ 40.0030 91.8520 19.2950 C 0 0 0 0 0
32
+ 37.1930 94.2630 18.0610 N 0 0 0 0 0
33
+ 35.7910 94.0450 17.6710 C 0 0 0 0 0
34
+ 35.6730 93.2430 16.3870 C 0 0 0 0 0
35
+ 35.3140 91.8900 16.7020 O 0 0 0 0 0
36
+ 35.0860 95.3760 17.4430 C 0 0 0 0 0
37
+ 34.3850 95.8750 18.6600 C 0 0 0 0 0
38
+ 34.0670 95.0600 19.5500 O 0 0 0 0 0
39
+ 34.1280 97.0890 18.7140 O 0 0 0 0 0
40
+ 41.9818 99.5705 28.6145 H 0 0 0 0 0
41
+ 41.9104 97.8138 28.8977 H 0 0 0 0 0
42
+ 43.3971 98.5520 28.2529 H 0 0 0 0 0
43
+ 43.7001 98.1743 26.1688 H 0 0 0 0 0
44
+ 41.5307 98.6605 24.2897 H 0 0 0 0 0
45
+ 43.2879 98.0753 22.5821 H 0 0 0 0 0
46
+ 44.4202 97.7870 23.9722 H 0 0 0 0 0
47
+ 42.1961 100.1955 24.1171 H 0 0 0 0 0
48
+ 40.3913 97.3566 23.0699 H 0 0 0 0 0
49
+ 40.9062 94.4128 23.1295 H 0 0 0 0 0
50
+ 38.5199 94.0120 23.5117 H 0 0 0 0 0
51
+ 38.3213 95.7941 23.8518 H 0 0 0 0 0
52
+ 39.7516 95.6087 25.7451 H 0 0 0 0 0
53
+ 40.0135 93.8401 25.3922 H 0 0 0 0 0
54
+ 37.4204 93.4119 24.8208 H 0 0 0 0 0
55
+ 39.7160 93.3270 21.3525 H 0 0 0 0 0
56
+ 39.3511 95.2354 19.1181 H 0 0 0 0 0
57
+ 39.6421 93.1620 17.6460 H 0 0 0 0 0
58
+ 41.4951 94.7043 18.0725 H 0 0 0 0 0
59
+ 41.8961 93.8255 19.5685 H 0 0 0 0 0
60
+ 42.0756 93.0229 17.9891 H 0 0 0 0 0
61
+ 40.3883 91.9122 20.3129 H 0 0 0 0 0
62
+ 38.9735 91.4944 19.3154 H 0 0 0 0 0
63
+ 40.6165 91.1642 18.7130 H 0 0 0 0 0
64
+ 37.8098 94.7251 17.3929 H 0 0 0 0 0
65
+ 35.3292 93.4920 18.4889 H 0 0 0 0 0
66
+ 36.6282 93.2535 15.8620 H 0 0 0 0 0
67
+ 34.9058 93.6847 15.7510 H 0 0 0 0 0
68
+ 35.2393 91.3827 15.8904 H 0 0 0 0 0
69
+ 34.3379 95.2281 16.6642 H 0 0 0 0 0
70
+ 35.8423 96.1114 17.1686 H 0 0 0 0 0
71
+ 34.3647 94.1823 19.2997 H 0 0 0 0 0
72
+ 1 2 2 0 0 0
73
+ 1 3 1 0 0 0
74
+ 1 4 1 0 0 0
75
+ 4 5 1 0 0 0
76
+ 5 6 1 0 0 0
77
+ 5 8 1 0 0 0
78
+ 6 7 2 0 0 0
79
+ 6 12 1 0 0 0
80
+ 8 9 1 0 0 0
81
+ 9 10 1 0 0 0
82
+ 9 11 2 0 0 0
83
+ 12 13 1 0 0 0
84
+ 13 14 1 0 0 0
85
+ 13 16 1 0 0 0
86
+ 14 15 2 0 0 0
87
+ 14 21 1 0 0 0
88
+ 16 17 1 0 0 0
89
+ 17 18 1 0 0 0
90
+ 18 19 1 0 0 0
91
+ 18 20 2 0 0 0
92
+ 21 22 1 0 0 0
93
+ 22 23 1 0 0 0
94
+ 22 25 1 0 0 0
95
+ 23 24 2 0 0 0
96
+ 23 28 1 0 0 0
97
+ 25 26 1 0 0 0
98
+ 25 27 1 0 0 0
99
+ 28 29 1 0 0 0
100
+ 29 30 1 0 0 0
101
+ 29 32 1 0 0 0
102
+ 30 31 1 0 0 0
103
+ 32 33 1 0 0 0
104
+ 33 34 1 0 0 0
105
+ 33 35 2 0 0 0
106
+ 3 36 1 0 0 0
107
+ 3 37 1 0 0 0
108
+ 3 38 1 0 0 0
109
+ 4 39 1 0 0 0
110
+ 5 40 1 0 0 0
111
+ 8 41 1 0 0 0
112
+ 8 42 1 0 0 0
113
+ 10 43 1 0 0 0
114
+ 12 44 1 0 0 0
115
+ 13 45 1 0 0 0
116
+ 16 46 1 0 0 0
117
+ 16 47 1 0 0 0
118
+ 17 48 1 0 0 0
119
+ 17 49 1 0 0 0
120
+ 19 50 1 0 0 0
121
+ 21 51 1 0 0 0
122
+ 22 52 1 0 0 0
123
+ 25 53 1 0 0 0
124
+ 26 54 1 0 0 0
125
+ 26 55 1 0 0 0
126
+ 26 56 1 0 0 0
127
+ 27 57 1 0 0 0
128
+ 27 58 1 0 0 0
129
+ 27 59 1 0 0 0
130
+ 28 60 1 0 0 0
131
+ 29 61 1 0 0 0
132
+ 30 62 1 0 0 0
133
+ 30 63 1 0 0 0
134
+ 31 64 1 0 0 0
135
+ 32 65 1 0 0 0
136
+ 32 66 1 0 0 0
137
+ 34 67 1 0 0 0
138
+ M END
139
+ $$$$
1pau/1pau_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pau/1pau_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1qpb/1qpb_ligand.mol2 ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1qpb_ligand
7
+ 11 10 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 82.9990 56.8860 17.2360 C.2 1 PYM 0.2642
14
+ 2 N1 82.0260 57.0570 18.0540 N.am 1 PYM -0.2902
15
+ 3 O1 83.2360 55.7190 16.7440 O.2 1 PYM -0.3598
16
+ 4 C2 83.7870 57.9910 16.8900 C.2 1 PYM 0.2084
17
+ 5 O2 83.6450 59.1400 17.3020 O.2 1 PYM -0.3507
18
+ 6 C3 84.8470 58.1110 16.0790 C.3 1 PYM 0.0236
19
+ 7 H1 81.8455 57.9644 18.4336 H 1 PYM 0.1828
20
+ 8 H2 81.4479 56.2829 18.3122 H 1 PYM 0.1828
21
+ 9 H3 85.1876 59.1569 16.0732 H 1 PYM 0.0463
22
+ 10 H4 84.5640 57.8119 15.0590 H 1 PYM 0.0463
23
+ 11 H5 85.6595 57.4628 16.4391 H 1 PYM 0.0463
24
+ @<TRIPOS>BOND
25
+ 1 1 2 am
26
+ 2 1 3 2
27
+ 3 1 4 1
28
+ 4 4 5 2
29
+ 5 4 6 1
30
+ 6 2 7 1
31
+ 7 2 8 1
32
+ 8 6 9 1
33
+ 9 6 10 1
34
+ 10 6 11 1
35
+ @<TRIPOS>SUBSTRUCTURE
36
+ 1 PYM 1
37
+
1qpb/1qpb_ligand.sdf ADDED
@@ -0,0 +1,27 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1qpb_ligand
2
+ -I-interpret-
3
+
4
+ 11 10 0 0 0 0 0 0 0 0999 V2000
5
+ 82.9990 56.8860 17.2360 C 0 0 0 0 0
6
+ 82.0260 57.0570 18.0540 N 0 0 0 0 0
7
+ 83.2360 55.7190 16.7440 O 0 0 0 0 0
8
+ 83.7870 57.9910 16.8900 C 0 0 0 0 0
9
+ 83.6450 59.1400 17.3020 O 0 0 0 0 0
10
+ 84.8470 58.1110 16.0790 C 0 0 0 0 0
11
+ 81.4364 56.2675 18.3174 H 0 0 0 0 0
12
+ 81.8419 57.9825 18.4412 H 0 0 0 0 0
13
+ 84.6175 58.8229 15.2861 H 0 0 0 0 0
14
+ 85.7030 58.4672 16.6522 H 0 0 0 0 0
15
+ 85.0797 57.1402 15.6413 H 0 0 0 0 0
16
+ 1 2 1 0 0 0
17
+ 1 3 2 0 0 0
18
+ 1 4 1 0 0 0
19
+ 4 5 2 0 0 0
20
+ 4 6 1 0 0 0
21
+ 2 7 1 0 0 0
22
+ 2 8 1 0 0 0
23
+ 6 9 1 0 0 0
24
+ 6 10 1 0 0 0
25
+ 6 11 1 0 0 0
26
+ M END
27
+ $$$$
1qpb/1qpb_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1qpb/1qpb_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1sc8/1sc8_ligand.mol2 ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1sc8_ligand
7
+ 57 58 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N4 33.2550 2.9670 27.9080 N.pl3 1 2IN -0.2729
14
+ 2 N5 34.3090 4.7250 27.0940 N.pl3 1 2IN -0.2729
15
+ 3 C18 33.1790 4.2800 27.6500 C.cat 1 2IN 0.2318
16
+ 4 C14 32.0720 5.1030 27.9120 C.ar 1 2IN 0.0188
17
+ 5 C13 31.9610 6.4910 27.4340 C.ar 1 2IN -0.0633
18
+ 6 C12 30.7700 7.2710 27.6590 C.ar 1 2IN -0.0584
19
+ 7 C17 29.6970 6.6860 28.4560 C.ar 1 2IN -0.0210
20
+ 8 C16 29.7750 5.3320 28.9560 C.ar 1 2IN -0.0584
21
+ 9 C15 30.9500 4.5650 28.6920 C.ar 1 2IN -0.0633
22
+ 10 C11 28.4260 7.3650 28.8680 C.3 1 2IN 0.0645
23
+ 11 N3 28.4480 8.2740 29.9300 N.am 1 2IN -0.2740
24
+ 12 C10 28.7680 9.6030 29.7830 C.2 1 2IN 0.2003
25
+ 13 O5 29.0050 10.2130 28.7450 O.2 1 2IN -0.3947
26
+ 14 C8 28.8340 10.3830 31.0940 C.3 1 2IN 0.1201
27
+ 15 N2 30.0400 11.1740 31.0280 N.am 1 2IN -0.2667
28
+ 16 C7 31.3660 10.8020 31.0110 C.2 1 2IN 0.2021
29
+ 17 O4 31.7890 9.6780 31.1160 O.2 1 2IN -0.3948
30
+ 18 C5 32.3620 11.9350 30.8300 C.3 1 2IN 0.1490
31
+ 19 C6 33.1230 12.3240 32.1200 C.3 1 2IN 0.0809
32
+ 20 O3 32.4870 12.3930 33.3690 O.3 1 2IN -0.3907
33
+ 21 N1 33.5000 11.6710 29.9870 N.am 1 2IN -0.2258
34
+ 22 S1 33.3130 12.0270 28.4080 S.o2 1 2IN 0.0511
35
+ 23 O2 32.9000 13.3830 28.2150 O.2 1 2IN -0.1532
36
+ 24 O1 34.6390 11.6510 27.9190 O.2 1 2IN -0.1532
37
+ 25 C1 32.1970 10.9650 27.4930 C.3 1 2IN 0.1181
38
+ 26 C4 31.8210 11.1810 26.0660 C.ar 1 2IN -0.0204
39
+ 27 C3 30.8310 12.2150 25.7540 C.ar 1 2IN -0.0587
40
+ 28 C2 30.4570 12.4660 24.3570 C.ar 1 2IN -0.0685
41
+ 29 C21 31.0400 11.6620 23.2750 C.ar 1 2IN -0.0687
42
+ 30 C20 32.0480 10.6280 23.5870 C.ar 1 2IN -0.0685
43
+ 31 C19 32.4160 10.3850 24.9880 C.ar 1 2IN -0.0587
44
+ 32 H1 32.4564 2.4798 28.3389 H 1 2IN 0.3180
45
+ 33 H2 34.1120 2.4452 27.6753 H 1 2IN 0.3180
46
+ 34 H3 34.4007 5.7185 26.8383 H 1 2IN 0.3180
47
+ 35 H4 35.0887 4.0746 26.9209 H 1 2IN 0.3180
48
+ 36 H5 32.7934 6.9362 26.9011 H 1 2IN 0.0599
49
+ 37 H6 30.6738 8.2686 27.2459 H 1 2IN 0.0557
50
+ 38 H7 28.9547 4.9058 29.5222 H 1 2IN 0.0557
51
+ 39 H8 31.0159 3.5546 29.0792 H 1 2IN 0.0599
52
+ 40 H9 27.7124 6.5729 29.1387 H 1 2IN 0.0683
53
+ 41 H10 28.0532 7.9093 27.9878 H 1 2IN 0.0683
54
+ 42 H11 28.2190 7.9401 30.8444 H 1 2IN 0.1878
55
+ 43 H12 28.8773 9.6913 31.9482 H 1 2IN 0.0763
56
+ 44 H13 27.9543 11.0356 31.1948 H 1 2IN 0.0763
57
+ 45 H14 29.8862 12.1613 30.9877 H 1 2IN 0.1880
58
+ 46 H15 31.7994 12.7964 30.4408 H 1 2IN 0.0777
59
+ 47 H16 33.5492 13.3214 31.9366 H 1 2IN 0.0602
60
+ 48 H17 33.9367 11.5920 32.2295 H 1 2IN 0.0602
61
+ 49 H18 32.1239 11.5423 33.5856 H 1 2IN 0.2097
62
+ 50 H19 34.3521 11.2926 30.3486 H 1 2IN 0.1704
63
+ 51 H20 31.2512 10.9722 28.0546 H 1 2IN 0.0682
64
+ 52 H21 32.6409 9.9594 27.5352 H 1 2IN 0.0682
65
+ 53 H22 30.3768 12.7921 26.5513 H 1 2IN 0.0557
66
+ 54 H23 29.7459 13.2498 24.1224 H 1 2IN 0.0599
67
+ 55 H24 30.7312 11.8270 22.2491 H 1 2IN 0.0559
68
+ 56 H25 32.5106 10.0554 22.7913 H 1 2IN 0.0599
69
+ 57 H26 33.1346 9.6095 25.2274 H 1 2IN 0.0557
70
+ @<TRIPOS>BOND
71
+ 1 1 3 ar
72
+ 2 3 2 ar
73
+ 3 3 4 1
74
+ 4 4 5 ar
75
+ 5 4 9 ar
76
+ 6 5 6 ar
77
+ 7 6 7 ar
78
+ 8 7 8 ar
79
+ 9 7 10 1
80
+ 10 8 9 ar
81
+ 11 10 11 1
82
+ 12 11 12 am
83
+ 13 12 13 2
84
+ 14 12 14 1
85
+ 15 14 15 1
86
+ 16 15 16 am
87
+ 17 16 17 2
88
+ 18 16 18 1
89
+ 19 18 19 1
90
+ 20 18 21 1
91
+ 21 19 20 1
92
+ 22 21 22 am
93
+ 23 22 23 2
94
+ 24 22 24 2
95
+ 25 22 25 1
96
+ 26 25 26 1
97
+ 27 26 27 ar
98
+ 28 26 31 ar
99
+ 29 27 28 ar
100
+ 30 28 29 ar
101
+ 31 29 30 ar
102
+ 32 30 31 ar
103
+ 33 1 32 1
104
+ 34 1 33 1
105
+ 35 2 34 1
106
+ 36 2 35 1
107
+ 37 5 36 1
108
+ 38 6 37 1
109
+ 39 8 38 1
110
+ 40 9 39 1
111
+ 41 10 40 1
112
+ 42 10 41 1
113
+ 43 11 42 1
114
+ 44 14 43 1
115
+ 45 14 44 1
116
+ 46 15 45 1
117
+ 47 18 46 1
118
+ 48 19 47 1
119
+ 49 19 48 1
120
+ 50 20 49 1
121
+ 51 21 50 1
122
+ 52 25 51 1
123
+ 53 25 52 1
124
+ 54 27 53 1
125
+ 55 28 54 1
126
+ 56 29 55 1
127
+ 57 30 56 1
128
+ 58 31 57 1
129
+ @<TRIPOS>SUBSTRUCTURE
130
+ 1 2IN 1
131
+
1sc8/1sc8_ligand.sdf ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1sc8_ligand
2
+ -I-interpret-
3
+
4
+ 56 57 0 0 0 0 0 0 0 0999 V2000
5
+ 33.2550 2.9670 27.9080 N 0 0 0 0 0
6
+ 34.3090 4.7250 27.0940 N 0 0 0 0 0
7
+ 33.1790 4.2800 27.6500 C 0 0 0 0 0
8
+ 32.0720 5.1030 27.9120 C 0 0 0 0 0
9
+ 31.9610 6.4910 27.4340 C 0 0 0 0 0
10
+ 30.7700 7.2710 27.6590 C 0 0 0 0 0
11
+ 29.6970 6.6860 28.4560 C 0 0 0 0 0
12
+ 29.7750 5.3320 28.9560 C 0 0 0 0 0
13
+ 30.9500 4.5650 28.6920 C 0 0 0 0 0
14
+ 28.4260 7.3650 28.8680 C 0 0 0 0 0
15
+ 28.4480 8.2740 29.9300 N 0 0 0 0 0
16
+ 28.7680 9.6030 29.7830 C 0 0 0 0 0
17
+ 29.0050 10.2130 28.7450 O 0 0 0 0 0
18
+ 28.8340 10.3830 31.0940 C 0 0 0 0 0
19
+ 30.0400 11.1740 31.0280 N 0 0 0 0 0
20
+ 31.3660 10.8020 31.0110 C 0 0 0 0 0
21
+ 31.7890 9.6780 31.1160 O 0 0 0 0 0
22
+ 32.3620 11.9350 30.8300 C 0 0 0 0 0
23
+ 33.1230 12.3240 32.1200 C 0 0 0 0 0
24
+ 32.4870 12.3930 33.3690 O 0 0 0 0 0
25
+ 33.5000 11.6710 29.9870 N 0 0 0 0 0
26
+ 33.3130 12.0270 28.4080 S 0 0 0 0 0
27
+ 32.9000 13.3830 28.2150 O 0 0 0 0 0
28
+ 34.6390 11.6510 27.9190 O 0 0 0 0 0
29
+ 32.1970 10.9650 27.4930 C 0 0 0 0 0
30
+ 31.8210 11.1810 26.0660 C 0 0 0 0 0
31
+ 30.8310 12.2150 25.7540 C 0 0 0 0 0
32
+ 30.4570 12.4660 24.3570 C 0 0 0 0 0
33
+ 31.0400 11.6620 23.2750 C 0 0 0 0 0
34
+ 32.0480 10.6280 23.5870 C 0 0 0 0 0
35
+ 32.4160 10.3850 24.9880 C 0 0 0 0 0
36
+ 34.1037 2.4503 27.6776 H 0 0 0 0 0
37
+ 32.4641 2.4845 28.3348 H 0 0 0 0 0
38
+ 34.3983 5.7081 26.8372 H 0 0 0 0 0
39
+ 32.7980 6.9387 26.8981 H 0 0 0 0 0
40
+ 30.6732 8.2741 27.2436 H 0 0 0 0 0
41
+ 28.9502 4.9035 29.5253 H 0 0 0 0 0
42
+ 31.0163 3.5491 29.0813 H 0 0 0 0 0
43
+ 27.7767 6.5576 29.2066 H 0 0 0 0 0
44
+ 28.1338 7.9575 28.0010 H 0 0 0 0 0
45
+ 28.2144 7.9334 30.8626 H 0 0 0 0 0
46
+ 28.8498 9.7110 31.9521 H 0 0 0 0 0
47
+ 27.9548 11.0146 31.2216 H 0 0 0 0 0
48
+ 29.8831 12.1810 30.9869 H 0 0 0 0 0
49
+ 31.6748 12.6787 30.4265 H 0 0 0 0 0
50
+ 33.4322 13.3525 31.9337 H 0 0 0 0 0
51
+ 33.8438 11.5159 32.2448 H 0 0 0 0 0
52
+ 33.1256 12.6495 34.0383 H 0 0 0 0 0
53
+ 34.3691 11.2850 30.3558 H 0 0 0 0 0
54
+ 31.2503 11.1058 28.0145 H 0 0 0 0 0
55
+ 32.7396 10.0203 27.4578 H 0 0 0 0 0
56
+ 30.3742 12.7953 26.5557 H 0 0 0 0 0
57
+ 29.7420 13.2542 24.1211 H 0 0 0 0 0
58
+ 30.7295 11.8279 22.2434 H 0 0 0 0 0
59
+ 32.5131 10.0522 22.7869 H 0 0 0 0 0
60
+ 33.1386 9.6052 25.2287 H 0 0 0 0 0
61
+ 1 3 1 0 0 0
62
+ 3 2 2 0 0 0
63
+ 3 4 1 0 0 0
64
+ 4 5 4 0 0 0
65
+ 4 9 4 0 0 0
66
+ 5 6 4 0 0 0
67
+ 6 7 4 0 0 0
68
+ 7 8 4 0 0 0
69
+ 7 10 1 0 0 0
70
+ 8 9 4 0 0 0
71
+ 10 11 1 0 0 0
72
+ 11 12 1 0 0 0
73
+ 12 13 2 0 0 0
74
+ 12 14 1 0 0 0
75
+ 14 15 1 0 0 0
76
+ 15 16 1 0 0 0
77
+ 16 17 2 0 0 0
78
+ 16 18 1 0 0 0
79
+ 18 19 1 0 0 0
80
+ 18 21 1 0 0 0
81
+ 19 20 1 0 0 0
82
+ 21 22 1 0 0 0
83
+ 22 23 2 0 0 0
84
+ 22 24 2 0 0 0
85
+ 22 25 1 0 0 0
86
+ 25 26 1 0 0 0
87
+ 26 27 4 0 0 0
88
+ 26 31 4 0 0 0
89
+ 27 28 4 0 0 0
90
+ 28 29 4 0 0 0
91
+ 29 30 4 0 0 0
92
+ 30 31 4 0 0 0
93
+ 1 32 1 0 0 0
94
+ 1 33 1 0 0 0
95
+ 2 34 1 0 0 0
96
+ 5 35 1 0 0 0
97
+ 6 36 1 0 0 0
98
+ 8 37 1 0 0 0
99
+ 9 38 1 0 0 0
100
+ 10 39 1 0 0 0
101
+ 10 40 1 0 0 0
102
+ 11 41 1 0 0 0
103
+ 14 42 1 0 0 0
104
+ 14 43 1 0 0 0
105
+ 15 44 1 0 0 0
106
+ 18 45 1 0 0 0
107
+ 19 46 1 0 0 0
108
+ 19 47 1 0 0 0
109
+ 20 48 1 0 0 0
110
+ 21 49 1 0 0 0
111
+ 25 50 1 0 0 0
112
+ 25 51 1 0 0 0
113
+ 27 52 1 0 0 0
114
+ 28 53 1 0 0 0
115
+ 29 54 1 0 0 0
116
+ 30 55 1 0 0 0
117
+ 31 56 1 0 0 0
118
+ M END
119
+ $$$$
1sc8/1sc8_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1sc8/1sc8_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1zeo/1zeo_ligand.mol2 ADDED
@@ -0,0 +1,140 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1zeo_ligand
7
+ 61 63 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 21.3430 6.1890 14.8940 C.ar 1 C01 -0.0246
14
+ 2 C2 21.3070 7.0550 16.0460 C.ar 1 C01 0.0968
15
+ 3 C3 21.9410 8.3830 15.9580 C.ar 1 C01 0.0186
16
+ 4 C4 22.5680 8.7370 14.6910 C.ar 1 C01 0.1367
17
+ 5 C5 22.5670 7.8480 13.6040 C.ar 1 C01 0.0586
18
+ 6 C6 21.9860 6.5990 13.6840 C.ar 1 C01 -0.0639
19
+ 7 O8 23.2480 9.9190 14.3110 O.3 1 C01 -0.1881
20
+ 8 N9 23.6510 9.6700 12.9390 N.am 1 C01 -0.1299
21
+ 9 C10 23.2820 8.4460 12.4820 C.2 1 C01 0.2151
22
+ 10 C11 24.4030 10.6080 12.0960 C.3 1 C01 0.0571
23
+ 11 O15 23.4970 7.9900 11.3540 O.2 1 C01 -0.4021
24
+ 12 C16 21.9780 9.3750 17.1350 C.3 1 C01 -0.0240
25
+ 13 C17 20.7540 10.2820 17.3190 C.3 1 C01 -0.0495
26
+ 14 C20 20.9100 11.1900 18.5310 C.3 1 C01 -0.0639
27
+ 15 C26 20.7370 4.8170 14.8990 C.3 1 C01 -0.0267
28
+ 16 C27 19.6800 4.6890 13.8080 C.3 1 C01 -0.0491
29
+ 17 C30 19.0930 3.2910 13.7840 C.3 1 C01 -0.0639
30
+ 18 O36 20.6650 6.5880 17.2540 O.3 1 C01 -0.2966
31
+ 19 C37 19.3930 7.1510 17.6720 C.3 1 C01 0.1612
32
+ 20 C38 18.2420 6.5980 16.8450 C.ar 1 C01 -0.0038
33
+ 21 C39 19.1490 6.9320 19.2070 C.2 1 C01 0.0795
34
+ 22 C40 17.5740 7.4790 15.9720 C.ar 1 C01 -0.0623
35
+ 23 C41 16.5110 7.0470 15.1610 C.ar 1 C01 -0.0662
36
+ 24 C42 16.0550 5.7120 15.1910 C.ar 1 C01 -0.0470
37
+ 25 C43 16.7210 4.7930 16.0770 C.ar 1 C01 -0.0662
38
+ 26 C44 17.8040 5.2270 16.9060 C.ar 1 C01 -0.0623
39
+ 27 C49 14.8870 5.3210 14.2770 C.3 1 C01 -0.0161
40
+ 28 C50 15.3640 4.6130 13.0080 C.3 1 C01 -0.0537
41
+ 29 C54 13.8470 4.4720 15.0330 C.3 1 C01 -0.0537
42
+ 30 O60 18.0930 7.0170 19.7520 O.co2 1 C01 -0.5639
43
+ 31 O61 20.2780 6.6580 19.8770 O.co2 1 C01 -0.5639
44
+ 32 H1 22.0168 5.9300 12.8316 H 1 C01 0.0491
45
+ 33 H2 24.5692 10.1587 11.1058 H 1 C01 0.0524
46
+ 34 H3 25.3728 10.8274 12.5665 H 1 C01 0.0524
47
+ 35 H4 23.8304 11.5405 11.9841 H 1 C01 0.0524
48
+ 36 H5 22.8544 10.0246 16.9943 H 1 C01 0.0377
49
+ 37 H6 22.0996 8.7900 18.0586 H 1 C01 0.0377
50
+ 38 H7 19.8611 9.6542 17.4552 H 1 C01 0.0279
51
+ 39 H8 20.6314 10.9038 16.4199 H 1 C01 0.0279
52
+ 40 H9 20.0167 11.8240 18.6315 H 1 C01 0.0231
53
+ 41 H10 21.7981 11.8259 18.4009 H 1 C01 0.0231
54
+ 42 H11 21.0278 10.5763 19.4362 H 1 C01 0.0231
55
+ 43 H12 20.2696 4.6326 15.8775 H 1 C01 0.0383
56
+ 44 H13 21.5278 4.0726 14.7242 H 1 C01 0.0383
57
+ 45 H14 20.1416 4.9024 12.8326 H 1 C01 0.0280
58
+ 46 H15 18.8753 5.4141 13.9994 H 1 C01 0.0280
59
+ 47 H16 18.3347 3.2253 12.9898 H 1 C01 0.0231
60
+ 48 H17 18.6261 3.0726 14.7557 H 1 C01 0.0231
61
+ 49 H18 19.8923 2.5610 13.5889 H 1 C01 0.0231
62
+ 50 H19 19.4368 8.2357 17.4948 H 1 C01 0.0966
63
+ 51 H20 17.8877 8.5155 15.9247 H 1 C01 0.0543
64
+ 52 H21 16.0300 7.7559 14.4968 H 1 C01 0.0540
65
+ 53 H22 16.3980 3.7590 16.1167 H 1 C01 0.0540
66
+ 54 H23 18.2918 4.5281 17.5759 H 1 C01 0.0543
67
+ 55 H24 14.3897 6.2513 13.9653 H 1 C01 0.0443
68
+ 56 H25 14.4956 4.3523 12.3852 H 1 C01 0.0253
69
+ 57 H26 15.9073 3.6965 13.2816 H 1 C01 0.0253
70
+ 58 H27 16.0320 5.2810 12.4445 H 1 C01 0.0253
71
+ 59 H28 13.5248 5.0074 15.9383 H 1 C01 0.0253
72
+ 60 H29 14.2964 3.5090 15.3170 H 1 C01 0.0253
73
+ 61 H30 12.9773 4.2935 14.3835 H 1 C01 0.0253
74
+ @<TRIPOS>BOND
75
+ 1 1 2 ar
76
+ 2 1 6 ar
77
+ 3 1 15 1
78
+ 4 2 3 ar
79
+ 5 2 18 1
80
+ 6 3 4 ar
81
+ 7 3 12 1
82
+ 8 4 5 ar
83
+ 9 4 7 1
84
+ 10 5 6 ar
85
+ 11 5 9 1
86
+ 12 7 8 1
87
+ 13 8 9 am
88
+ 14 8 10 1
89
+ 15 9 11 2
90
+ 16 12 13 1
91
+ 17 13 14 1
92
+ 18 15 16 1
93
+ 19 16 17 1
94
+ 20 18 19 1
95
+ 21 19 20 1
96
+ 22 19 21 1
97
+ 23 20 22 ar
98
+ 24 20 26 ar
99
+ 25 21 30 ar
100
+ 26 21 31 ar
101
+ 27 22 23 ar
102
+ 28 23 24 ar
103
+ 29 24 25 ar
104
+ 30 24 27 1
105
+ 31 25 26 ar
106
+ 32 27 28 1
107
+ 33 27 29 1
108
+ 34 6 32 1
109
+ 35 10 33 1
110
+ 36 10 34 1
111
+ 37 10 35 1
112
+ 38 12 36 1
113
+ 39 12 37 1
114
+ 40 13 38 1
115
+ 41 13 39 1
116
+ 42 14 40 1
117
+ 43 14 41 1
118
+ 44 14 42 1
119
+ 45 15 43 1
120
+ 46 15 44 1
121
+ 47 16 45 1
122
+ 48 16 46 1
123
+ 49 17 47 1
124
+ 50 17 48 1
125
+ 51 17 49 1
126
+ 52 19 50 1
127
+ 53 22 51 1
128
+ 54 23 52 1
129
+ 55 25 53 1
130
+ 56 26 54 1
131
+ 57 27 55 1
132
+ 58 28 56 1
133
+ 59 28 57 1
134
+ 60 28 58 1
135
+ 61 29 59 1
136
+ 62 29 60 1
137
+ 63 29 61 1
138
+ @<TRIPOS>SUBSTRUCTURE
139
+ 1 C01 1
140
+
1zeo/1zeo_ligand.sdf ADDED
@@ -0,0 +1,132 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1zeo_ligand
2
+ -I-interpret-
3
+
4
+ 62 64 0 0 0 0 0 0 0 0999 V2000
5
+ 21.3430 6.1890 14.8940 C 0 0 0 0 0
6
+ 21.3070 7.0550 16.0460 C 0 0 0 0 0
7
+ 21.9410 8.3830 15.9580 C 0 0 0 0 0
8
+ 22.5680 8.7370 14.6910 C 0 0 0 0 0
9
+ 22.5670 7.8480 13.6040 C 0 0 0 0 0
10
+ 21.9860 6.5990 13.6840 C 0 0 0 0 0
11
+ 23.2480 9.9190 14.3110 O 0 0 0 0 0
12
+ 23.6510 9.6700 12.9390 N 0 0 0 0 0
13
+ 23.2820 8.4460 12.4820 C 0 0 0 0 0
14
+ 24.4030 10.6080 12.0960 C 0 0 0 0 0
15
+ 23.4970 7.9900 11.3540 O 0 0 0 0 0
16
+ 21.9780 9.3750 17.1350 C 0 0 0 0 0
17
+ 20.7540 10.2820 17.3190 C 0 0 0 0 0
18
+ 20.9100 11.1900 18.5310 C 0 0 0 0 0
19
+ 20.7370 4.8170 14.8990 C 0 0 0 0 0
20
+ 19.6800 4.6890 13.8080 C 0 0 0 0 0
21
+ 19.0930 3.2910 13.7840 C 0 0 0 0 0
22
+ 20.6650 6.5880 17.2540 O 0 0 0 0 0
23
+ 19.3930 7.1510 17.6720 C 0 0 0 0 0
24
+ 18.2420 6.5980 16.8450 C 0 0 0 0 0
25
+ 19.1490 6.9320 19.2070 C 0 0 0 0 0
26
+ 17.5740 7.4790 15.9720 C 0 0 0 0 0
27
+ 16.5110 7.0470 15.1610 C 0 0 0 0 0
28
+ 16.0550 5.7120 15.1910 C 0 0 0 0 0
29
+ 16.7210 4.7930 16.0770 C 0 0 0 0 0
30
+ 17.8040 5.2270 16.9060 C 0 0 0 0 0
31
+ 14.8870 5.3210 14.2770 C 0 0 0 0 0
32
+ 15.3640 4.6130 13.0080 C 0 0 0 0 0
33
+ 13.8470 4.4720 15.0330 C 0 0 0 0 0
34
+ 18.0930 7.0170 19.7520 O 0 0 0 0 0
35
+ 20.2780 6.6580 19.8770 O 0 0 0 0 0
36
+ 22.0170 5.9263 12.8269 H 0 0 0 0 0
37
+ 23.8346 11.5315 11.9859 H 0 0 0 0 0
38
+ 25.3636 10.8246 12.5633 H 0 0 0 0 0
39
+ 24.5671 10.1617 11.1152 H 0 0 0 0 0
40
+ 22.8163 10.0426 16.9358 H 0 0 0 0 0
41
+ 22.0354 8.7654 18.0368 H 0 0 0 0 0
42
+ 19.8771 9.6524 17.4697 H 0 0 0 0 0
43
+ 20.6498 10.9058 16.4312 H 0 0 0 0 0
44
+ 21.0267 10.5807 19.4272 H 0 0 0 0 0
45
+ 21.7903 11.8195 18.4009 H 0 0 0 0 0
46
+ 20.0243 11.8177 18.6296 H 0 0 0 0 0
47
+ 20.2664 4.6439 15.8668 H 0 0 0 0 0
48
+ 21.5230 4.0846 14.7149 H 0 0 0 0 0
49
+ 20.1460 4.8899 12.8434 H 0 0 0 0 0
50
+ 18.8801 5.4014 14.0098 H 0 0 0 0 0
51
+ 19.8860 2.5686 13.5907 H 0 0 0 0 0
52
+ 18.6307 3.0758 14.7474 H 0 0 0 0 0
53
+ 18.3418 3.2272 12.9967 H 0 0 0 0 0
54
+ 19.4368 8.2257 17.4952 H 0 0 0 0 0
55
+ 17.8895 8.5213 15.9245 H 0 0 0 0 0
56
+ 16.0273 7.7598 14.4931 H 0 0 0 0 0
57
+ 16.3962 3.7533 16.1169 H 0 0 0 0 0
58
+ 18.2945 4.5243 17.5796 H 0 0 0 0 0
59
+ 14.4017 6.2455 13.9641 H 0 0 0 0 0
60
+ 16.0258 5.2759 12.4506 H 0 0 0 0 0
61
+ 15.9022 3.7052 13.2805 H 0 0 0 0 0
62
+ 14.5027 4.3552 12.3917 H 0 0 0 0 0
63
+ 14.3209 3.5619 15.4008 H 0 0 0 0 0
64
+ 13.4547 5.0442 15.8737 H 0 0 0 0 0
65
+ 13.0323 4.2114 14.3574 H 0 0 0 0 0
66
+ 21.0153 6.6328 19.2627 H 0 0 0 0 0
67
+ 1 2 4 0 0 0
68
+ 1 6 4 0 0 0
69
+ 1 15 1 0 0 0
70
+ 2 3 4 0 0 0
71
+ 2 18 1 0 0 0
72
+ 3 4 4 0 0 0
73
+ 3 12 1 0 0 0
74
+ 4 5 4 0 0 0
75
+ 4 7 1 0 0 0
76
+ 5 6 4 0 0 0
77
+ 5 9 1 0 0 0
78
+ 7 8 1 0 0 0
79
+ 8 9 1 0 0 0
80
+ 8 10 1 0 0 0
81
+ 9 11 2 0 0 0
82
+ 12 13 1 0 0 0
83
+ 13 14 1 0 0 0
84
+ 15 16 1 0 0 0
85
+ 16 17 1 0 0 0
86
+ 18 19 1 0 0 0
87
+ 19 20 1 0 0 0
88
+ 19 21 1 0 0 0
89
+ 20 22 4 0 0 0
90
+ 20 26 4 0 0 0
91
+ 21 30 2 0 0 0
92
+ 21 31 1 0 0 0
93
+ 22 23 4 0 0 0
94
+ 23 24 4 0 0 0
95
+ 24 25 4 0 0 0
96
+ 24 27 1 0 0 0
97
+ 25 26 4 0 0 0
98
+ 27 28 1 0 0 0
99
+ 27 29 1 0 0 0
100
+ 6 32 1 0 0 0
101
+ 10 33 1 0 0 0
102
+ 10 34 1 0 0 0
103
+ 10 35 1 0 0 0
104
+ 12 36 1 0 0 0
105
+ 12 37 1 0 0 0
106
+ 13 38 1 0 0 0
107
+ 13 39 1 0 0 0
108
+ 14 40 1 0 0 0
109
+ 14 41 1 0 0 0
110
+ 14 42 1 0 0 0
111
+ 15 43 1 0 0 0
112
+ 15 44 1 0 0 0
113
+ 16 45 1 0 0 0
114
+ 16 46 1 0 0 0
115
+ 17 47 1 0 0 0
116
+ 17 48 1 0 0 0
117
+ 17 49 1 0 0 0
118
+ 19 50 1 0 0 0
119
+ 22 51 1 0 0 0
120
+ 23 52 1 0 0 0
121
+ 25 53 1 0 0 0
122
+ 26 54 1 0 0 0
123
+ 27 55 1 0 0 0
124
+ 28 56 1 0 0 0
125
+ 28 57 1 0 0 0
126
+ 28 58 1 0 0 0
127
+ 29 59 1 0 0 0
128
+ 29 60 1 0 0 0
129
+ 29 61 1 0 0 0
130
+ 31 62 1 0 0 0
131
+ M END
132
+ $$$$
1zeo/1zeo_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1zeo/1zeo_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2etm/2etm_ligand.mol2 ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2etm_ligand
7
+ 47 50 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CAX -2.1680 9.6950 9.8970 C.3 1 7PY 0.0562
14
+ 2 OAW -2.9920 9.8440 8.7380 O.3 1 7PY -0.3307
15
+ 3 CAS -2.8340 11.0580 8.1410 C.ar 1 7PY 0.1025
16
+ 4 CAR -1.9450 11.1990 7.0780 C.ar 1 7PY -0.0290
17
+ 5 CAT -3.6570 12.1250 8.5000 C.ar 1 7PY 0.1349
18
+ 6 OAY -4.5250 11.9940 9.5400 O.3 1 7PY -0.3368
19
+ 7 CAZ -5.7650 11.4350 9.0900 C.3 1 7PY 0.0517
20
+ 8 CAU -3.5960 13.3200 7.7870 C.ar 1 7PY 0.1025
21
+ 9 OBA -4.3160 14.4020 8.1900 O.3 1 7PY -0.3307
22
+ 10 CBB -5.6230 14.4150 7.6060 C.3 1 7PY 0.0562
23
+ 11 CAV -2.7260 13.4410 6.7070 C.ar 1 7PY -0.0290
24
+ 12 CAF -1.8930 12.3850 6.3470 C.ar 1 7PY 0.0366
25
+ 13 NAE -0.9930 12.6100 5.3890 N.pl3 1 7PY -0.2571
26
+ 14 CAD 0.0070 11.8000 5.0460 C.ar 1 7PY 0.1928
27
+ 15 NAG 0.4280 10.8130 5.9470 N.ar 1 7PY -0.2399
28
+ 16 CAH 1.6750 10.1960 5.7850 C.ar 1 7PY 0.1563
29
+ 17 NAC 0.8410 12.1350 3.9710 N.ar 1 7PY -0.2648
30
+ 18 CAB 2.0830 11.5070 3.8030 C.ar 1 7PY 0.0074
31
+ 19 CAA 2.4990 10.5440 4.7160 C.ar 1 7PY 0.0178
32
+ 20 CAL 3.5960 9.8050 4.8490 C.2 1 7PY -0.0523
33
+ 21 CAK 3.4930 9.0320 5.9230 C.2 1 7PY 0.0463
34
+ 22 NAI 2.3180 9.2710 6.4960 N.pl3 1 7PY -0.1919
35
+ 23 CAJ 2.1220 8.8530 7.7450 C.ar 1 7PY 0.1681
36
+ 24 CAM 1.2090 9.3530 8.6700 C.ar 1 7PY -0.0005
37
+ 25 CAN 1.1180 8.8360 9.9580 C.ar 1 7PY -0.0478
38
+ 26 CAO 1.9430 7.7940 10.3690 C.ar 1 7PY -0.0426
39
+ 27 CAP 2.8710 7.2750 9.4730 C.ar 1 7PY 0.0032
40
+ 28 NAQ 2.9530 7.8090 8.1790 N.ar 1 7PY -0.2697
41
+ 29 H1 -2.3334 8.7014 10.3392 H 1 7PY 0.0572
42
+ 30 H2 -2.4259 10.4712 10.6325 H 1 7PY 0.0572
43
+ 31 H3 -1.1108 9.7976 9.6110 H 1 7PY 0.0572
44
+ 32 H4 -1.2869 10.3783 6.8165 H 1 7PY 0.0344
45
+ 33 H5 -6.4534 11.3364 9.9423 H 1 7PY 0.0564
46
+ 34 H6 -5.5820 10.4436 8.6499 H 1 7PY 0.0564
47
+ 35 H7 -6.2117 12.0958 8.3325 H 1 7PY 0.0564
48
+ 36 H8 -6.1718 15.3021 7.9552 H 1 7PY 0.0572
49
+ 37 H9 -6.1669 13.5065 7.9041 H 1 7PY 0.0572
50
+ 38 H10 -5.5346 14.4465 6.5100 H 1 7PY 0.0572
51
+ 39 H11 -2.6968 14.3653 6.1414 H 1 7PY 0.0344
52
+ 40 H12 -1.0793 13.4928 4.8654 H 1 7PY 0.2132
53
+ 41 H13 2.7170 11.7711 2.9643 H 1 7PY 0.0866
54
+ 42 H14 4.4522 9.8301 4.1765 H 1 7PY 0.0323
55
+ 43 H15 4.2422 8.3240 6.2741 H 1 7PY 0.0951
56
+ 44 H16 0.5529 10.1653 8.3790 H 1 7PY 0.0668
57
+ 45 H17 0.3946 9.2505 10.6508 H 1 7PY 0.0714
58
+ 46 H18 1.8636 7.3927 11.3728 H 1 7PY 0.0639
59
+ 47 H19 3.5256 6.4644 9.7723 H 1 7PY 0.0799
60
+ @<TRIPOS>BOND
61
+ 1 1 2 1
62
+ 2 2 3 1
63
+ 3 3 4 ar
64
+ 4 3 5 ar
65
+ 5 4 12 ar
66
+ 6 5 6 1
67
+ 7 5 8 ar
68
+ 8 6 7 1
69
+ 9 8 9 1
70
+ 10 8 11 ar
71
+ 11 9 10 1
72
+ 12 11 12 ar
73
+ 13 12 13 1
74
+ 14 13 14 1
75
+ 15 14 15 ar
76
+ 16 14 17 ar
77
+ 17 15 16 ar
78
+ 18 16 19 ar
79
+ 19 16 22 1
80
+ 20 17 18 ar
81
+ 21 18 19 ar
82
+ 22 19 20 1
83
+ 23 20 21 2
84
+ 24 21 22 1
85
+ 25 22 23 1
86
+ 26 23 24 ar
87
+ 27 23 28 ar
88
+ 28 24 25 ar
89
+ 29 25 26 ar
90
+ 30 26 27 ar
91
+ 31 27 28 ar
92
+ 32 1 29 1
93
+ 33 1 30 1
94
+ 34 1 31 1
95
+ 35 4 32 1
96
+ 36 7 33 1
97
+ 37 7 34 1
98
+ 38 7 35 1
99
+ 39 10 36 1
100
+ 40 10 37 1
101
+ 41 10 38 1
102
+ 42 11 39 1
103
+ 43 13 40 1
104
+ 44 18 41 1
105
+ 45 20 42 1
106
+ 46 21 43 1
107
+ 47 24 44 1
108
+ 48 25 45 1
109
+ 49 26 46 1
110
+ 50 27 47 1
111
+ @<TRIPOS>SUBSTRUCTURE
112
+ 1 7PY 1
113
+
2etm/2etm_ligand.sdf ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2etm_ligand
2
+ -I-interpret-
3
+
4
+ 47 50 0 0 0 0 0 0 0 0999 V2000
5
+ -2.1680 9.6950 9.8970 C 0 0 0 0 0
6
+ -2.9920 9.8440 8.7380 O 0 0 0 0 0
7
+ -2.8340 11.0580 8.1410 C 0 0 0 0 0
8
+ -1.9450 11.1990 7.0780 C 0 0 0 0 0
9
+ -3.6570 12.1250 8.5000 C 0 0 0 0 0
10
+ -4.5250 11.9940 9.5400 O 0 0 0 0 0
11
+ -5.7650 11.4350 9.0900 C 0 0 0 0 0
12
+ -3.5960 13.3200 7.7870 C 0 0 0 0 0
13
+ -4.3160 14.4020 8.1900 O 0 0 0 0 0
14
+ -5.6230 14.4150 7.6060 C 0 0 0 0 0
15
+ -2.7260 13.4410 6.7070 C 0 0 0 0 0
16
+ -1.8930 12.3850 6.3470 C 0 0 0 0 0
17
+ -0.9930 12.6100 5.3890 N 0 0 0 0 0
18
+ 0.0070 11.8000 5.0460 C 0 0 0 0 0
19
+ 0.4280 10.8130 5.9470 N 0 0 0 0 0
20
+ 1.6750 10.1960 5.7850 C 0 0 0 0 0
21
+ 0.8410 12.1350 3.9710 N 0 0 0 0 0
22
+ 2.0830 11.5070 3.8030 C 0 0 0 0 0
23
+ 2.4990 10.5440 4.7160 C 0 0 0 0 0
24
+ 3.5960 9.8050 4.8490 C 0 0 0 0 0
25
+ 3.4930 9.0320 5.9230 C 0 0 0 0 0
26
+ 2.3180 9.2710 6.4960 N 0 0 0 0 0
27
+ 2.1220 8.8530 7.7450 C 0 0 0 0 0
28
+ 1.2090 9.3530 8.6700 C 0 0 0 0 0
29
+ 1.1180 8.8360 9.9580 C 0 0 0 0 0
30
+ 1.9430 7.7940 10.3690 C 0 0 0 0 0
31
+ 2.8710 7.2750 9.4730 C 0 0 0 0 0
32
+ 2.9530 7.8090 8.1790 N 0 0 0 0 0
33
+ -1.1208 9.7970 9.6123 H 0 0 0 0 0
34
+ -2.4245 10.4646 10.6250 H 0 0 0 0 0
35
+ -2.3328 8.7102 10.3342 H 0 0 0 0 0
36
+ -1.2833 10.3737 6.8150 H 0 0 0 0 0
37
+ -6.2065 12.0906 8.3394 H 0 0 0 0 0
38
+ -5.5823 10.4528 8.6541 H 0 0 0 0 0
39
+ -6.4462 11.3378 9.9353 H 0 0 0 0 0
40
+ -5.5340 14.4462 6.5201 H 0 0 0 0 0
41
+ -6.1608 13.5143 7.9021 H 0 0 0 0 0
42
+ -6.1658 15.2944 7.9528 H 0 0 0 0 0
43
+ -2.6967 14.3704 6.1383 H 0 0 0 0 0
44
+ -1.0785 13.4842 4.8705 H 0 0 0 0 0
45
+ 2.7205 11.7726 2.9597 H 0 0 0 0 0
46
+ 4.4530 9.8302 4.1759 H 0 0 0 0 0
47
+ 4.2429 8.3233 6.2745 H 0 0 0 0 0
48
+ 0.5493 10.1698 8.3774 H 0 0 0 0 0
49
+ 0.3906 9.2528 10.6546 H 0 0 0 0 0
50
+ 1.8631 7.3904 11.3784 H 0 0 0 0 0
51
+ 3.5292 6.4599 9.7739 H 0 0 0 0 0
52
+ 1 2 1 0 0 0
53
+ 2 3 1 0 0 0
54
+ 3 4 4 0 0 0
55
+ 3 5 4 0 0 0
56
+ 4 12 4 0 0 0
57
+ 5 6 1 0 0 0
58
+ 5 8 4 0 0 0
59
+ 6 7 1 0 0 0
60
+ 8 9 1 0 0 0
61
+ 8 11 4 0 0 0
62
+ 9 10 1 0 0 0
63
+ 11 12 4 0 0 0
64
+ 12 13 1 0 0 0
65
+ 13 14 1 0 0 0
66
+ 14 15 4 0 0 0
67
+ 14 17 4 0 0 0
68
+ 15 16 4 0 0 0
69
+ 16 19 4 0 0 0
70
+ 16 22 4 0 0 0
71
+ 17 18 4 0 0 0
72
+ 18 19 4 0 0 0
73
+ 19 20 4 0 0 0
74
+ 20 21 4 0 0 0
75
+ 21 22 4 0 0 0
76
+ 22 23 1 0 0 0
77
+ 23 24 4 0 0 0
78
+ 23 28 4 0 0 0
79
+ 24 25 4 0 0 0
80
+ 25 26 4 0 0 0
81
+ 26 27 4 0 0 0
82
+ 27 28 4 0 0 0
83
+ 1 29 1 0 0 0
84
+ 1 30 1 0 0 0
85
+ 1 31 1 0 0 0
86
+ 4 32 1 0 0 0
87
+ 7 33 1 0 0 0
88
+ 7 34 1 0 0 0
89
+ 7 35 1 0 0 0
90
+ 10 36 1 0 0 0
91
+ 10 37 1 0 0 0
92
+ 10 38 1 0 0 0
93
+ 11 39 1 0 0 0
94
+ 13 40 1 0 0 0
95
+ 18 41 1 0 0 0
96
+ 20 42 1 0 0 0
97
+ 21 43 1 0 0 0
98
+ 24 44 1 0 0 0
99
+ 25 45 1 0 0 0
100
+ 26 46 1 0 0 0
101
+ 27 47 1 0 0 0
102
+ M END
103
+ $$$$
2etm/2etm_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2etm/2etm_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2mkr/2mkr_ligand.mol2 ADDED
@@ -0,0 +1,441 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:13:20 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2mkr_ligand
7
+ 211 214 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N -17.0870 -14.4850 -1.6940 N.4 1 ASP 0.2391
14
+ 2 CA -15.9800 -14.4790 -2.6430 C.3 1 ASP 0.0764
15
+ 3 C -15.6500 -13.0570 -3.0850 C.2 1 ASP 0.2284
16
+ 4 O -16.0600 -12.6200 -4.1600 O.2 1 ASP -0.3906
17
+ 5 CB -16.3220 -15.3380 -3.8620 C.3 1 ASP 0.0607
18
+ 6 CG -15.8940 -16.7820 -3.6900 C.2 1 ASP 0.0425
19
+ 7 OD1 -14.7710 -17.0140 -3.1960 O.co2 1 ASP -0.5686
20
+ 8 OD2 -16.6830 -17.6820 -4.0480 O.co2 1 ASP -0.5686
21
+ 9 N -14.9060 -12.3410 -2.2490 N.am 1 LEU -0.2609
22
+ 10 CA -14.5200 -10.9670 -2.5540 C.3 1 LEU 0.1313
23
+ 11 C -13.0280 -10.7420 -2.3100 C.2 1 LEU 0.2040
24
+ 12 O -12.5580 -9.6040 -2.3070 O.2 1 LEU -0.3944
25
+ 13 CB -15.3380 -9.9890 -1.7090 C.3 1 LEU -0.0101
26
+ 14 CG -16.8540 -10.1620 -1.8040 C.3 1 LEU -0.0425
27
+ 15 CD1 -17.5430 -9.4890 -0.6270 C.3 1 LEU -0.0625
28
+ 16 CD2 -17.3720 -9.6010 -3.1200 C.3 1 LEU -0.0625
29
+ 17 N -12.2860 -11.8280 -2.1070 N.am 1 ASP -0.2622
30
+ 18 CA -10.8510 -11.7370 -1.8640 C.3 1 ASP 0.1423
31
+ 19 C -10.1050 -11.3620 -3.1410 C.2 1 ASP 0.2056
32
+ 20 O -9.3470 -10.3920 -3.1670 O.2 1 ASP -0.3943
33
+ 21 CB -10.3190 -13.0640 -1.3210 C.3 1 ASP 0.0406
34
+ 22 CG -10.7330 -13.3070 0.1170 C.2 1 ASP 0.0393
35
+ 23 OD1 -11.9090 -13.6590 0.3450 O.co2 1 ASP -0.5688
36
+ 24 OD2 -9.8800 -13.1460 1.0160 O.co2 1 ASP -0.5688
37
+ 25 N -10.3250 -12.1370 -4.1980 N.am 1 GLU -0.2635
38
+ 26 CA -9.6740 -11.8860 -5.4790 C.3 1 GLU 0.1325
39
+ 27 C -10.0300 -10.5010 -6.0090 C.2 1 GLU 0.2041
40
+ 28 O -9.1770 -9.7910 -6.5420 O.2 1 GLU -0.3944
41
+ 29 CB -10.0760 -12.9540 -6.4970 C.3 1 GLU -0.0008
42
+ 30 CG -11.5800 -13.1270 -6.6360 C.3 1 GLU 0.0044
43
+ 31 CD -12.1340 -12.4360 -7.8670 C.2 1 GLU 0.0350
44
+ 32 OE1 -11.6910 -11.3070 -8.1650 O.co2 1 GLU -0.5690
45
+ 33 OE2 -13.0110 -13.0250 -8.5340 O.co2 1 GLU -0.5690
46
+ 34 N -11.2950 -10.1230 -5.8590 N.am 1 SER -0.2616
47
+ 35 CA -11.7650 -8.8230 -6.3220 C.3 1 SER 0.1539
48
+ 36 C -11.0180 -7.6920 -5.6220 C.2 1 SER 0.2063
49
+ 37 O -10.8360 -6.6120 -6.1850 O.2 1 SER -0.3943
50
+ 38 CB -13.2690 -8.6840 -6.0780 C.3 1 SER 0.0843
51
+ 39 OG -13.8970 -7.9900 -7.1430 O.3 1 SER -0.3903
52
+ 40 N -10.5870 -7.9470 -4.3910 N.am 1 TRP -0.2626
53
+ 41 CA -9.8590 -6.9500 -3.6130 C.3 1 TRP 0.1352
54
+ 42 C -8.5920 -6.5070 -4.3380 C.2 1 TRP 0.2052
55
+ 43 O -8.1310 -5.3780 -4.1700 O.2 1 TRP -0.3942
56
+ 44 CB -9.5040 -7.5090 -2.2330 C.3 1 TRP 0.0042
57
+ 45 CG -9.7310 -6.5330 -1.1200 C.2 1 TRP -0.0418
58
+ 46 CD1 -8.8820 -6.2540 -0.0880 C.2 1 TRP 0.0167
59
+ 47 CD2 -10.8840 -5.7060 -0.9260 C.ar 1 TRP -0.0214
60
+ 48 NE1 -9.4360 -5.3040 0.7350 N.pl3 1 TRP -0.2890
61
+ 49 CE2 -10.6650 -4.9520 0.2420 C.ar 1 TRP 0.0603
62
+ 50 CE3 -12.0810 -5.5290 -1.6270 C.ar 1 TRP -0.0747
63
+ 51 CZ2 -11.5980 -4.0370 0.7240 C.ar 1 TRP -0.0443
64
+ 52 CZ3 -13.0060 -4.6210 -1.1480 C.ar 1 TRP -0.0792
65
+ 53 CH2 -12.7600 -3.8840 0.0170 C.ar 1 TRP -0.0768
66
+ 54 N -8.0320 -7.4040 -5.1450 N.am 1 ASP -0.2621
67
+ 55 CA -6.8180 -7.1030 -5.8940 C.3 1 ASP 0.1423
68
+ 56 C -7.1310 -6.2560 -7.1230 C.2 1 ASP 0.2057
69
+ 57 O -6.3090 -5.4510 -7.5610 O.2 1 ASP -0.3943
70
+ 58 CB -6.1210 -8.3980 -6.3170 C.3 1 ASP 0.0406
71
+ 59 CG -4.6950 -8.1640 -6.7740 C.2 1 ASP 0.0393
72
+ 60 OD1 -3.9730 -7.3990 -6.1000 O.co2 1 ASP -0.5688
73
+ 61 OD2 -4.2990 -8.7460 -7.8060 O.co2 1 ASP -0.5688
74
+ 62 N -8.3250 -6.4430 -7.6770 N.am 1 TYR -0.2620
75
+ 63 CA -8.7460 -5.6950 -8.8560 C.3 1 TYR 0.1390
76
+ 64 C -9.0260 -4.2370 -8.5060 C.2 1 TYR 0.2057
77
+ 65 O -8.6450 -3.3280 -9.2430 O.2 1 TYR -0.3942
78
+ 66 CB -9.9930 -6.3330 -9.4710 C.3 1 TYR 0.0163
79
+ 67 CG -9.6850 -7.3560 -10.5420 C.ar 1 TYR -0.0493
80
+ 68 CD1 -9.4900 -6.9700 -11.8620 C.ar 1 TYR -0.0685
81
+ 69 CD2 -9.5890 -8.7060 -10.2320 C.ar 1 TYR -0.0685
82
+ 70 CE1 -9.2080 -7.9010 -12.8430 C.ar 1 TYR -0.0398
83
+ 71 CE2 -9.3070 -9.6440 -11.2070 C.ar 1 TYR -0.0398
84
+ 72 CZ -9.1180 -9.2360 -12.5110 C.ar 1 TYR 0.0805
85
+ 73 OH -8.8370 -10.1660 -13.4850 O.3 1 TYR -0.3376
86
+ 74 N -9.6950 -4.0220 -7.3780 N.am 1 ILE -0.2633
87
+ 75 CA -10.0260 -2.6740 -6.9300 C.3 1 ILE 0.1335
88
+ 76 C -8.7670 -1.8310 -6.7390 C.2 1 ILE 0.2043
89
+ 77 O -8.8040 -0.6070 -6.8640 O.2 1 ILE -0.3944
90
+ 78 CB -10.8250 -2.7010 -5.6110 C.3 1 ILE -0.0037
91
+ 79 CG1 -11.2200 -1.2830 -5.1930 C.3 1 ILE -0.0491
92
+ 80 CG2 -10.0180 -3.3790 -4.5130 C.3 1 ILE -0.0582
93
+ 81 CD1 -12.0310 -1.2320 -3.9170 C.3 1 ILE -0.0648
94
+ 82 N -7.6550 -2.4930 -6.4360 N.am 1 PHE -0.2619
95
+ 83 CA -6.3880 -1.8010 -6.2280 C.3 1 PHE 0.1404
96
+ 84 C -5.4960 -1.9150 -7.4600 C.2 1 PHE 0.2060
97
+ 85 O -4.7100 -1.0140 -7.7540 O.2 1 PHE -0.3942
98
+ 86 CB -5.6660 -2.3730 -5.0060 C.3 1 PHE 0.0214
99
+ 87 CG -6.3830 -2.1140 -3.7120 C.ar 1 PHE -0.0386
100
+ 88 CD1 -6.6890 -0.8200 -3.3220 C.ar 1 PHE -0.0601
101
+ 89 CD2 -6.7510 -3.1640 -2.8860 C.ar 1 PHE -0.0601
102
+ 90 CE1 -7.3500 -0.5780 -2.1320 C.ar 1 PHE -0.0686
103
+ 91 CE2 -7.4110 -2.9280 -1.6960 C.ar 1 PHE -0.0686
104
+ 92 CZ -7.7110 -1.6340 -1.3180 C.ar 1 PHE -0.0687
105
+ 93 N -5.6240 -3.0260 -8.1770 N.am 1 GLU -0.2635
106
+ 94 CA -4.8290 -3.2560 -9.3780 C.3 1 GLU 0.1325
107
+ 95 C -5.1330 -2.2050 -10.4410 C.2 1 GLU 0.2041
108
+ 96 O -4.2460 -1.4670 -10.8700 O.2 1 GLU -0.3944
109
+ 97 CB -5.1000 -4.6540 -9.9350 C.3 1 GLU -0.0008
110
+ 98 CG -4.2100 -5.7310 -9.3360 C.3 1 GLU 0.0044
111
+ 99 CD -2.9600 -5.9770 -10.1580 C.2 1 GLU 0.0350
112
+ 100 OE1 -2.3840 -4.9950 -10.6720 O.co2 1 GLU -0.5690
113
+ 101 OE2 -2.5560 -7.1520 -10.2880 O.co2 1 GLU -0.5690
114
+ 102 N -6.3920 -2.1430 -10.8620 N.am 1 THR -0.2613
115
+ 103 CA -6.8130 -1.1820 -11.8740 C.3 1 THR 0.1564
116
+ 104 C -7.4920 0.0230 -11.2320 C.2 1 THR 0.2061
117
+ 105 O -7.5530 0.1340 -10.0070 O.2 1 THR -0.3943
118
+ 106 CB -7.7630 -1.8450 -12.8730 C.3 1 THR 0.0924
119
+ 107 OG1 -8.9720 -2.2240 -12.2390 O.3 1 THR -0.3874
120
+ 108 CG2 -7.1800 -3.0790 -13.5250 C.3 1 THR -0.0346
121
+ 109 N -8.0020 0.9240 -12.0660 N.am 1 THR -0.2645
122
+ 110 CA -8.6770 2.1210 -11.5790 C.3 1 THR 0.1480
123
+ 111 C -9.7290 2.5960 -12.5770 C.2 1 THR 0.2175
124
+ 112 O -10.9210 2.6240 -12.2710 O.co2 1 THR -0.4119
125
+ 113 CB -7.6620 3.2350 -11.3210 C.3 1 THR 0.0893
126
+ 114 OG1 -6.7330 3.3240 -12.3870 O.3 1 THR -0.3880
127
+ 115 CG2 -6.8760 3.0440 -10.0420 C.3 1 THR -0.0351
128
+ 116 H -17.2867 -15.4333 -1.4167 H 1 ASP 0.2016
129
+ 117 H -17.9033 -14.0827 -2.1274 H 1 ASP 0.2016
130
+ 118 H -16.8363 -13.9432 -0.8818 H 1 ASP 0.2016
131
+ 119 H -15.0949 -14.9059 -2.1487 H 1 ASP 0.1117
132
+ 120 H -15.8115 -14.9208 -4.7426 H 1 ASP 0.0512
133
+ 121 H -17.4101 -15.3087 -4.0208 H 1 ASP 0.0512
134
+ 122 H -14.6031 -12.7536 -1.3899 H 1 LEU 0.1885
135
+ 123 H -14.7312 -10.7756 -3.6164 H 1 LEU 0.0800
136
+ 124 H -15.0904 -8.9677 -2.0341 H 1 LEU 0.0315
137
+ 125 H -15.0452 -10.1200 -0.6568 H 1 LEU 0.0315
138
+ 126 H -17.0834 -11.2373 -1.7712 H 1 LEU 0.0298
139
+ 127 H -18.6313 -9.6242 -0.7130 H 1 LEU 0.0232
140
+ 128 H -17.3057 -8.4149 -0.6284 H 1 LEU 0.0232
141
+ 129 H -17.1905 -9.9412 0.3117 H 1 LEU 0.0232
142
+ 130 H -16.8621 -10.0999 -3.9573 H 1 LEU 0.0232
143
+ 131 H -17.1731 -8.5199 -3.1614 H 1 LEU 0.0232
144
+ 132 H -18.4553 -9.7776 -3.1928 H 1 LEU 0.0232
145
+ 133 H -12.7227 -12.7275 -2.1214 H 1 ASP 0.1884
146
+ 134 H -10.6741 -10.9533 -1.1127 H 1 ASP 0.0819
147
+ 135 H -9.2204 -13.0531 -1.3753 H 1 ASP 0.0478
148
+ 136 H -10.7088 -13.8825 -1.9440 H 1 ASP 0.0478
149
+ 137 H -10.9522 -12.9112 -4.1131 H 1 GLU 0.1883
150
+ 138 H -8.5851 -11.9339 -5.3311 H 1 GLU 0.0801
151
+ 139 H -9.6431 -13.9150 -6.1822 H 1 GLU 0.0330
152
+ 140 H -9.6664 -12.6711 -7.4779 H 1 GLU 0.0330
153
+ 141 H -12.0673 -12.7042 -5.7451 H 1 GLU 0.0433
154
+ 142 H -11.8066 -14.2013 -6.7028 H 1 GLU 0.0433
155
+ 143 H -11.9408 -10.7459 -5.4174 H 1 SER 0.1884
156
+ 144 H -11.5761 -8.7497 -7.4032 H 1 SER 0.0823
157
+ 145 H -13.4314 -8.1289 -5.1423 H 1 SER 0.0606
158
+ 146 H -13.7131 -9.6866 -5.9913 H 1 SER 0.0606
159
+ 147 H -14.8277 -7.9176 -6.9671 H 1 SER 0.2097
160
+ 148 H -10.7660 -8.8445 -3.9879 H 1 TRP 0.1884
161
+ 149 H -10.5084 -6.0723 -3.4794 H 1 TRP 0.0815
162
+ 150 H -8.4417 -7.7946 -2.2351 H 1 TRP 0.0397
163
+ 151 H -10.1228 -8.3994 -2.0476 H 1 TRP 0.0397
164
+ 152 H -7.9077 -6.7171 0.0610 H 1 TRP 0.0795
165
+ 153 H -8.9988 -4.9190 1.5844 H 1 TRP 0.2216
166
+ 154 H -12.2798 -6.0942 -2.5304 H 1 TRP 0.0540
167
+ 155 H -11.4106 -3.4666 1.6265 H 1 TRP 0.0541
168
+ 156 H -13.9377 -4.4768 -1.6830 H 1 TRP 0.0510
169
+ 157 H -13.5049 -3.1780 0.3660 H 1 TRP 0.0530
170
+ 158 H -8.4536 -8.3058 -5.2401 H 1 ASP 0.1884
171
+ 159 H -6.1386 -6.5347 -5.2418 H 1 ASP 0.0819
172
+ 160 H -6.6874 -8.8500 -7.1445 H 1 ASP 0.0478
173
+ 161 H -6.1087 -9.0885 -5.4608 H 1 ASP 0.0478
174
+ 162 H -8.9496 -7.1128 -7.2755 H 1 TYR 0.1885
175
+ 163 H -7.9333 -5.7264 -9.5966 H 1 TYR 0.0821
176
+ 164 H -10.6069 -5.5367 -9.9172 H 1 TYR 0.0453
177
+ 165 H -10.5610 -6.8286 -8.6699 H 1 TYR 0.0453
178
+ 166 H -9.5602 -5.9212 -12.1267 H 1 TYR 0.0530
179
+ 167 H -9.7377 -9.0296 -9.2082 H 1 TYR 0.0530
180
+ 168 H -9.0583 -7.5834 -13.8686 H 1 TYR 0.0525
181
+ 169 H -9.2348 -10.6942 -10.9485 H 1 TYR 0.0525
182
+ 170 H -8.7359 -9.7265 -14.3212 H 1 TYR 0.2458
183
+ 171 H -9.9785 -4.8038 -6.8226 H 1 ILE 0.1883
184
+ 172 H -10.6482 -2.2007 -7.7039 H 1 ILE 0.0803
185
+ 173 H -11.7443 -3.2825 -5.7744 H 1 ILE 0.0345
186
+ 174 H -11.8158 -0.8351 -6.0019 H 1 ILE 0.0267
187
+ 175 H -10.3019 -0.6954 -5.0453 H 1 ILE 0.0267
188
+ 176 H -9.7447 -4.3953 -4.8332 H 1 ILE 0.0235
189
+ 177 H -10.6214 -3.4337 -3.5949 H 1 ILE 0.0235
190
+ 178 H -9.1046 -2.7982 -4.3174 H 1 ILE 0.0235
191
+ 179 H -12.2770 -0.1863 -3.6805 H 1 ILE 0.0230
192
+ 180 H -11.4459 -1.6664 -3.0930 H 1 ILE 0.0230
193
+ 181 H -12.9598 -1.8061 -4.0497 H 1 ILE 0.0230
194
+ 182 H -7.6878 -3.4886 -6.3486 H 1 PHE 0.1885
195
+ 183 H -6.5982 -0.7367 -6.0461 H 1 PHE 0.0823
196
+ 184 H -4.6663 -1.9179 -4.9474 H 1 PHE 0.0474
197
+ 185 H -5.5667 -3.4606 -5.1375 H 1 PHE 0.0474
198
+ 186 H -6.4069 0.0120 -3.9571 H 1 PHE 0.0557
199
+ 187 H -6.5183 -4.1819 -3.1771 H 1 PHE 0.0557
200
+ 188 H -7.5846 0.4387 -1.8383 H 1 PHE 0.0599
201
+ 189 H -7.6935 -3.7582 -1.0588 H 1 PHE 0.0599
202
+ 190 H -8.2289 -1.4474 -0.3842 H 1 PHE 0.0559
203
+ 191 H -6.2812 -3.7214 -7.8863 H 1 GLU 0.1883
204
+ 192 H -3.7646 -3.1846 -9.1100 H 1 GLU 0.0801
205
+ 193 H -4.9362 -4.6328 -11.0225 H 1 GLU 0.0330
206
+ 194 H -6.1484 -4.9140 -9.7270 H 1 GLU 0.0330
207
+ 195 H -4.7825 -6.6683 -9.2761 H 1 GLU 0.0433
208
+ 196 H -3.9109 -5.4188 -8.3246 H 1 GLU 0.0433
209
+ 197 H -7.0671 -2.7710 -10.4750 H 1 THR 0.1884
210
+ 198 H -5.9211 -0.8332 -12.4152 H 1 THR 0.0826
211
+ 199 H -7.9885 -1.1107 -13.6603 H 1 THR 0.0639
212
+ 200 H -8.7825 -2.8390 -11.5402 H 1 THR 0.2101
213
+ 201 H -7.9123 -3.5030 -14.2279 H 1 THR 0.0257
214
+ 202 H -6.9403 -3.8237 -12.7518 H 1 THR 0.0257
215
+ 203 H -6.2636 -2.8078 -14.0696 H 1 THR 0.0257
216
+ 204 H -7.9206 0.7771 -13.0518 H 1 THR 0.1877
217
+ 205 H -9.1792 1.8765 -10.6314 H 1 THR 0.0777
218
+ 206 O1 -9.3732 2.9641 -13.7283 O.co2 1 THR -0.4119
219
+ 207 H -8.2148 4.1833 -11.2500 H 1 THR 0.0633
220
+ 208 H -7.1965 3.5117 -13.1947 H 1 THR 0.2100
221
+ 209 H -6.1679 3.8768 -9.9190 H 1 THR 0.0256
222
+ 210 H -6.3214 2.0953 -10.0906 H 1 THR 0.0256
223
+ 211 H -7.5673 3.0212 -9.1867 H 1 THR 0.0256
224
+ @<TRIPOS>BOND
225
+ 1 1 2 1
226
+ 2 2 3 1
227
+ 3 2 5 1
228
+ 4 3 4 2
229
+ 5 3 9 am
230
+ 6 5 6 1
231
+ 7 6 7 ar
232
+ 8 6 8 ar
233
+ 9 9 10 1
234
+ 10 10 11 1
235
+ 11 10 13 1
236
+ 12 11 12 2
237
+ 13 11 17 am
238
+ 14 13 14 1
239
+ 15 14 15 1
240
+ 16 14 16 1
241
+ 17 17 18 1
242
+ 18 18 19 1
243
+ 19 18 21 1
244
+ 20 19 20 2
245
+ 21 19 25 am
246
+ 22 21 22 1
247
+ 23 22 23 ar
248
+ 24 22 24 ar
249
+ 25 25 26 1
250
+ 26 26 27 1
251
+ 27 26 29 1
252
+ 28 27 28 2
253
+ 29 27 34 am
254
+ 30 29 30 1
255
+ 31 30 31 1
256
+ 32 31 32 ar
257
+ 33 31 33 ar
258
+ 34 34 35 1
259
+ 35 35 36 1
260
+ 36 35 38 1
261
+ 37 36 37 2
262
+ 38 36 40 am
263
+ 39 38 39 1
264
+ 40 40 41 1
265
+ 41 41 42 1
266
+ 42 41 44 1
267
+ 43 42 43 2
268
+ 44 42 54 am
269
+ 45 44 45 1
270
+ 46 45 46 2
271
+ 47 45 47 1
272
+ 48 46 48 1
273
+ 49 47 49 ar
274
+ 50 47 50 ar
275
+ 51 48 49 1
276
+ 52 49 51 ar
277
+ 53 50 52 ar
278
+ 54 51 53 ar
279
+ 55 52 53 ar
280
+ 56 54 55 1
281
+ 57 55 56 1
282
+ 58 55 58 1
283
+ 59 56 57 2
284
+ 60 56 62 am
285
+ 61 58 59 1
286
+ 62 59 60 ar
287
+ 63 59 61 ar
288
+ 64 62 63 1
289
+ 65 63 64 1
290
+ 66 63 66 1
291
+ 67 64 65 2
292
+ 68 64 74 am
293
+ 69 66 67 1
294
+ 70 67 68 ar
295
+ 71 67 69 ar
296
+ 72 68 70 ar
297
+ 73 69 71 ar
298
+ 74 70 72 ar
299
+ 75 71 72 ar
300
+ 76 72 73 1
301
+ 77 74 75 1
302
+ 78 75 76 1
303
+ 79 75 78 1
304
+ 80 76 77 2
305
+ 81 76 82 am
306
+ 82 78 79 1
307
+ 83 78 80 1
308
+ 84 79 81 1
309
+ 85 82 83 1
310
+ 86 83 84 1
311
+ 87 83 86 1
312
+ 88 84 85 2
313
+ 89 84 93 am
314
+ 90 86 87 1
315
+ 91 87 88 ar
316
+ 92 87 89 ar
317
+ 93 88 90 ar
318
+ 94 89 91 ar
319
+ 95 90 92 ar
320
+ 96 91 92 ar
321
+ 97 93 94 1
322
+ 98 94 95 1
323
+ 99 94 97 1
324
+ 100 95 96 2
325
+ 101 95 102 am
326
+ 102 97 98 1
327
+ 103 98 99 1
328
+ 104 99 100 ar
329
+ 105 99 101 ar
330
+ 106 102 103 1
331
+ 107 103 104 1
332
+ 108 103 106 1
333
+ 109 104 105 2
334
+ 110 104 109 am
335
+ 111 106 107 1
336
+ 112 106 108 1
337
+ 113 109 110 1
338
+ 114 110 111 1
339
+ 115 110 113 1
340
+ 116 111 112 ar
341
+ 117 113 114 1
342
+ 118 113 115 1
343
+ 119 1 116 1
344
+ 120 1 117 1
345
+ 121 1 118 1
346
+ 122 2 119 1
347
+ 123 5 120 1
348
+ 124 5 121 1
349
+ 125 9 122 1
350
+ 126 10 123 1
351
+ 127 13 124 1
352
+ 128 13 125 1
353
+ 129 14 126 1
354
+ 130 15 127 1
355
+ 131 15 128 1
356
+ 132 15 129 1
357
+ 133 16 130 1
358
+ 134 16 131 1
359
+ 135 16 132 1
360
+ 136 17 133 1
361
+ 137 18 134 1
362
+ 138 21 135 1
363
+ 139 21 136 1
364
+ 140 25 137 1
365
+ 141 26 138 1
366
+ 142 29 139 1
367
+ 143 29 140 1
368
+ 144 30 141 1
369
+ 145 30 142 1
370
+ 146 34 143 1
371
+ 147 35 144 1
372
+ 148 38 145 1
373
+ 149 38 146 1
374
+ 150 39 147 1
375
+ 151 40 148 1
376
+ 152 41 149 1
377
+ 153 44 150 1
378
+ 154 44 151 1
379
+ 155 46 152 1
380
+ 156 48 153 1
381
+ 157 50 154 1
382
+ 158 51 155 1
383
+ 159 52 156 1
384
+ 160 53 157 1
385
+ 161 54 158 1
386
+ 162 55 159 1
387
+ 163 58 160 1
388
+ 164 58 161 1
389
+ 165 62 162 1
390
+ 166 63 163 1
391
+ 167 66 164 1
392
+ 168 66 165 1
393
+ 169 68 166 1
394
+ 170 69 167 1
395
+ 171 70 168 1
396
+ 172 71 169 1
397
+ 173 73 170 1
398
+ 174 74 171 1
399
+ 175 75 172 1
400
+ 176 78 173 1
401
+ 177 79 174 1
402
+ 178 79 175 1
403
+ 179 80 176 1
404
+ 180 80 177 1
405
+ 181 80 178 1
406
+ 182 81 179 1
407
+ 183 81 180 1
408
+ 184 81 181 1
409
+ 185 82 182 1
410
+ 186 83 183 1
411
+ 187 86 184 1
412
+ 188 86 185 1
413
+ 189 88 186 1
414
+ 190 89 187 1
415
+ 191 90 188 1
416
+ 192 91 189 1
417
+ 193 92 190 1
418
+ 194 93 191 1
419
+ 195 94 192 1
420
+ 196 97 193 1
421
+ 197 97 194 1
422
+ 198 98 195 1
423
+ 199 98 196 1
424
+ 200 102 197 1
425
+ 201 103 198 1
426
+ 202 106 199 1
427
+ 203 107 200 1
428
+ 204 108 201 1
429
+ 205 108 202 1
430
+ 206 108 203 1
431
+ 207 109 204 1
432
+ 208 110 205 1
433
+ 209 111 206 ar
434
+ 210 113 207 1
435
+ 211 114 208 1
436
+ 212 115 209 1
437
+ 213 115 210 1
438
+ 214 115 211 1
439
+ @<TRIPOS>SUBSTRUCTURE
440
+ 1 ASP 1
441
+
2mkr/2mkr_ligand.sdf ADDED
@@ -0,0 +1,441 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2mkr_ligand
2
+ -I-interpret-
3
+
4
+ 216219 0 0 0 0 0 0 0 0999 V2000
5
+ -17.0870 -14.4850 -1.6940 N 0 3 0 0 0
6
+ -15.9800 -14.4790 -2.6430 C 0 0 0 0 0
7
+ -15.6500 -13.0570 -3.0850 C 0 0 0 0 0
8
+ -16.0600 -12.6200 -4.1600 O 0 0 0 0 0
9
+ -16.3220 -15.3380 -3.8620 C 0 0 0 0 0
10
+ -15.8940 -16.7820 -3.6900 C 0 0 0 0 0
11
+ -14.7710 -17.0140 -3.1960 O 0 0 0 0 0
12
+ -16.6830 -17.6820 -4.0480 O 0 0 0 0 0
13
+ -14.9060 -12.3410 -2.2490 N 0 0 0 0 0
14
+ -14.5200 -10.9670 -2.5540 C 0 0 0 0 0
15
+ -13.0280 -10.7420 -2.3100 C 0 0 0 0 0
16
+ -12.5580 -9.6040 -2.3070 O 0 0 0 0 0
17
+ -15.3380 -9.9890 -1.7090 C 0 0 0 0 0
18
+ -16.8540 -10.1620 -1.8040 C 0 0 0 0 0
19
+ -17.5430 -9.4890 -0.6270 C 0 0 0 0 0
20
+ -17.3720 -9.6010 -3.1200 C 0 0 0 0 0
21
+ -12.2860 -11.8280 -2.1070 N 0 0 0 0 0
22
+ -10.8510 -11.7370 -1.8640 C 0 0 0 0 0
23
+ -10.1050 -11.3620 -3.1410 C 0 0 0 0 0
24
+ -9.3470 -10.3920 -3.1670 O 0 0 0 0 0
25
+ -10.3190 -13.0640 -1.3210 C 0 0 0 0 0
26
+ -10.7330 -13.3070 0.1170 C 0 0 0 0 0
27
+ -11.9090 -13.6590 0.3450 O 0 0 0 0 0
28
+ -9.8800 -13.1460 1.0160 O 0 0 0 0 0
29
+ -10.3250 -12.1370 -4.1980 N 0 0 0 0 0
30
+ -9.6740 -11.8860 -5.4790 C 0 0 0 0 0
31
+ -10.0300 -10.5010 -6.0090 C 0 0 0 0 0
32
+ -9.1770 -9.7910 -6.5420 O 0 0 0 0 0
33
+ -10.0760 -12.9540 -6.4970 C 0 0 0 0 0
34
+ -11.5800 -13.1270 -6.6360 C 0 0 0 0 0
35
+ -12.1340 -12.4360 -7.8670 C 0 0 0 0 0
36
+ -11.6910 -11.3070 -8.1650 O 0 0 0 0 0
37
+ -13.0110 -13.0250 -8.5340 O 0 0 0 0 0
38
+ -11.2950 -10.1230 -5.8590 N 0 0 0 0 0
39
+ -11.7650 -8.8230 -6.3220 C 0 0 0 0 0
40
+ -11.0180 -7.6920 -5.6220 C 0 0 0 0 0
41
+ -10.8360 -6.6120 -6.1850 O 0 0 0 0 0
42
+ -13.2690 -8.6840 -6.0780 C 0 0 0 0 0
43
+ -13.8970 -7.9900 -7.1430 O 0 0 0 0 0
44
+ -10.5870 -7.9470 -4.3910 N 0 0 0 0 0
45
+ -9.8590 -6.9500 -3.6130 C 0 0 0 0 0
46
+ -8.5920 -6.5070 -4.3380 C 0 0 0 0 0
47
+ -8.1310 -5.3780 -4.1700 O 0 0 0 0 0
48
+ -9.5040 -7.5090 -2.2330 C 0 0 0 0 0
49
+ -9.7310 -6.5330 -1.1200 C 0 0 0 0 0
50
+ -8.8820 -6.2540 -0.0880 C 0 0 0 0 0
51
+ -10.8840 -5.7060 -0.9260 C 0 0 0 0 0
52
+ -9.4360 -5.3040 0.7350 N 0 0 0 0 0
53
+ -10.6650 -4.9520 0.2420 C 0 0 0 0 0
54
+ -12.0810 -5.5290 -1.6270 C 0 0 0 0 0
55
+ -11.5980 -4.0370 0.7240 C 0 0 0 0 0
56
+ -13.0060 -4.6210 -1.1480 C 0 0 0 0 0
57
+ -12.7600 -3.8840 0.0170 C 0 0 0 0 0
58
+ -8.0320 -7.4040 -5.1450 N 0 0 0 0 0
59
+ -6.8180 -7.1030 -5.8940 C 0 0 0 0 0
60
+ -7.1310 -6.2560 -7.1230 C 0 0 0 0 0
61
+ -6.3090 -5.4510 -7.5610 O 0 0 0 0 0
62
+ -6.1210 -8.3980 -6.3170 C 0 0 0 0 0
63
+ -4.6950 -8.1640 -6.7740 C 0 0 0 0 0
64
+ -3.9730 -7.3990 -6.1000 O 0 0 0 0 0
65
+ -4.2990 -8.7460 -7.8060 O 0 0 0 0 0
66
+ -8.3250 -6.4430 -7.6770 N 0 0 0 0 0
67
+ -8.7460 -5.6950 -8.8560 C 0 0 0 0 0
68
+ -9.0260 -4.2370 -8.5060 C 0 0 0 0 0
69
+ -8.6450 -3.3280 -9.2430 O 0 0 0 0 0
70
+ -9.9930 -6.3330 -9.4710 C 0 0 0 0 0
71
+ -9.6850 -7.3560 -10.5420 C 0 0 0 0 0
72
+ -9.4900 -6.9700 -11.8620 C 0 0 0 0 0
73
+ -9.5890 -8.7060 -10.2320 C 0 0 0 0 0
74
+ -9.2080 -7.9010 -12.8430 C 0 0 0 0 0
75
+ -9.3070 -9.6440 -11.2070 C 0 0 0 0 0
76
+ -9.1180 -9.2360 -12.5110 C 0 0 0 0 0
77
+ -8.8370 -10.1660 -13.4850 O 0 0 0 0 0
78
+ -9.6950 -4.0220 -7.3780 N 0 0 0 0 0
79
+ -10.0260 -2.6740 -6.9300 C 0 0 0 0 0
80
+ -8.7670 -1.8310 -6.7390 C 0 0 0 0 0
81
+ -8.8040 -0.6070 -6.8640 O 0 0 0 0 0
82
+ -10.8250 -2.7010 -5.6110 C 0 0 0 0 0
83
+ -11.2200 -1.2830 -5.1930 C 0 0 0 0 0
84
+ -10.0180 -3.3790 -4.5130 C 0 0 0 0 0
85
+ -12.0310 -1.2320 -3.9170 C 0 0 0 0 0
86
+ -7.6550 -2.4930 -6.4360 N 0 0 0 0 0
87
+ -6.3880 -1.8010 -6.2280 C 0 0 0 0 0
88
+ -5.4960 -1.9150 -7.4600 C 0 0 0 0 0
89
+ -4.7100 -1.0140 -7.7540 O 0 0 0 0 0
90
+ -5.6660 -2.3730 -5.0060 C 0 0 0 0 0
91
+ -6.3830 -2.1140 -3.7120 C 0 0 0 0 0
92
+ -6.6890 -0.8200 -3.3220 C 0 0 0 0 0
93
+ -6.7510 -3.1640 -2.8860 C 0 0 0 0 0
94
+ -7.3500 -0.5780 -2.1320 C 0 0 0 0 0
95
+ -7.4110 -2.9280 -1.6960 C 0 0 0 0 0
96
+ -7.7110 -1.6340 -1.3180 C 0 0 0 0 0
97
+ -5.6240 -3.0260 -8.1770 N 0 0 0 0 0
98
+ -4.8290 -3.2560 -9.3780 C 0 0 0 0 0
99
+ -5.1330 -2.2050 -10.4410 C 0 0 0 0 0
100
+ -4.2460 -1.4670 -10.8700 O 0 0 0 0 0
101
+ -5.1000 -4.6540 -9.9350 C 0 0 0 0 0
102
+ -4.2100 -5.7310 -9.3360 C 0 0 0 0 0
103
+ -2.9600 -5.9770 -10.1580 C 0 0 0 0 0
104
+ -2.3840 -4.9950 -10.6720 O 0 0 0 0 0
105
+ -2.5560 -7.1520 -10.2880 O 0 0 0 0 0
106
+ -6.3920 -2.1430 -10.8620 N 0 0 0 0 0
107
+ -6.8130 -1.1820 -11.8740 C 0 0 0 0 0
108
+ -7.4920 0.0230 -11.2320 C 0 0 0 0 0
109
+ -7.5530 0.1340 -10.0070 O 0 0 0 0 0
110
+ -7.7630 -1.8450 -12.8730 C 0 0 0 0 0
111
+ -8.9720 -2.2240 -12.2390 O 0 0 0 0 0
112
+ -7.1800 -3.0790 -13.5250 C 0 0 0 0 0
113
+ -8.0020 0.9240 -12.0660 N 0 0 0 0 0
114
+ -8.6770 2.1210 -11.5790 C 0 0 0 0 0
115
+ -9.7290 2.5960 -12.5770 C 0 0 0 0 0
116
+ -10.9210 2.6240 -12.2710 O 0 0 0 0 0
117
+ -7.6620 3.2350 -11.3210 C 0 0 0 0 0
118
+ -6.7330 3.3240 -12.3870 O 0 0 0 0 0
119
+ -6.8760 3.0440 -10.0420 C 0 0 0 0 0
120
+ -9.3732 2.9641 -13.7283 O 0 0 0 0 0
121
+ -16.8451 -13.9091 -0.8876 H 0 0 0 0 0
122
+ -17.9213 -14.1085 -2.1442 H 0 0 0 0 0
123
+ -17.2663 -15.4416 -1.3886 H 0 0 0 0 0
124
+ -15.1051 -14.8977 -2.1456 H 0 0 0 0 0
125
+ -15.7916 -14.9293 -4.7220 H 0 0 0 0 0
126
+ -17.4038 -15.3204 -3.9941 H 0 0 0 0 0
127
+ -17.4835 -17.2838 -4.3977 H 0 0 0 0 0
128
+ -14.5971 -12.7618 -1.3727 H 0 0 0 0 0
129
+ -14.7228 -10.7894 -3.6101 H 0 0 0 0 0
130
+ -15.1121 -8.9890 -2.0792 H 0 0 0 0 0
131
+ -15.0659 -10.1687 -0.6689 H 0 0 0 0 0
132
+ -17.0823 -11.2273 -1.7707 H 0 0 0 0 0
133
+ -17.1928 -9.9379 0.3025 H 0 0 0 0 0
134
+ -17.3071 -8.4248 -0.6295 H 0 0 0 0 0
135
+ -18.6212 -9.6236 -0.7134 H 0 0 0 0 0
136
+ -17.1313 -8.5397 -3.1809 H 0 0 0 0 0
137
+ -16.9017 -10.1297 -3.9491 H 0 0 0 0 0
138
+ -18.4528 -9.7332 -3.1695 H 0 0 0 0 0
139
+ -12.7315 -12.7455 -2.1217 H 0 0 0 0 0
140
+ -10.6828 -10.9553 -1.1232 H 0 0 0 0 0
141
+ -9.2301 -13.0313 -1.3577 H 0 0 0 0 0
142
+ -10.7311 -13.8677 -1.9312 H 0 0 0 0 0
143
+ -9.0476 -12.8762 0.6211 H 0 0 0 0 0
144
+ -10.9648 -12.9267 -4.1114 H 0 0 0 0 0
145
+ -8.5959 -11.9291 -5.3246 H 0 0 0 0 0
146
+ -9.6683 -13.9042 -6.1520 H 0 0 0 0 0
147
+ -9.6919 -12.6410 -7.4679 H 0 0 0 0 0
148
+ -12.0517 -12.6817 -5.7600 H 0 0 0 0 0
149
+ -11.7885 -14.1930 -6.7268 H 0 0 0 0 0
150
+ -13.2026 -13.8743 -8.1295 H 0 0 0 0 0
151
+ -11.9537 -10.7583 -5.4086 H 0 0 0 0 0
152
+ -11.5695 -8.7550 -7.3922 H 0 0 0 0 0
153
+ -13.4224 -8.1218 -5.1569 H 0 0 0 0 0
154
+ -13.7043 -9.6807 -6.0065 H 0 0 0 0 0
155
+ -14.8375 -7.9168 -6.9652 H 0 0 0 0 0
156
+ -10.7696 -8.8624 -3.9798 H 0 0 0 0 0
157
+ -10.5052 -6.0808 -3.4905 H 0 0 0 0 0
158
+ -8.4425 -7.7565 -2.2417 H 0 0 0 0 0
159
+ -10.1475 -8.3699 -2.0516 H 0 0 0 0 0
160
+ -7.9068 -6.7175 0.0611 H 0 0 0 0 0
161
+ -12.2809 -6.0973 -2.5354 H 0 0 0 0 0
162
+ -11.4096 -3.4634 1.6315 H 0 0 0 0 0
163
+ -13.9428 -4.4760 -1.6860 H 0 0 0 0 0
164
+ -13.5090 -3.1741 0.3679 H 0 0 0 0 0
165
+ -8.4620 -8.3238 -5.2420 H 0 0 0 0 0
166
+ -6.1524 -6.5347 -5.2443 H 0 0 0 0 0
167
+ -6.6774 -8.8231 -7.1524 H 0 0 0 0 0
168
+ -6.0937 -9.0636 -5.4543 H 0 0 0 0 0
169
+ -4.4744 -7.0625 -5.3537 H 0 0 0 0 0
170
+ -8.9621 -7.1262 -7.2675 H 0 0 0 0 0
171
+ -7.9343 -5.7246 -9.5829 H 0 0 0 0 0
172
+ -10.5715 -5.5357 -9.9376 H 0 0 0 0 0
173
+ -10.5249 -6.8478 -8.6709 H 0 0 0 0 0
174
+ -9.5606 -5.9154 -12.1282 H 0 0 0 0 0
175
+ -9.7385 -9.0314 -9.2025 H 0 0 0 0 0
176
+ -9.0574 -7.5816 -13.8742 H 0 0 0 0 0
177
+ -9.2344 -10.7001 -10.9470 H 0 0 0 0 0
178
+ -8.8098 -11.0413 -13.0917 H 0 0 0 0 0
179
+ -9.9841 -4.8194 -6.8115 H 0 0 0 0 0
180
+ -10.6424 -2.2236 -7.7080 H 0 0 0 0 0
181
+ -11.7366 -3.2764 -5.7718 H 0 0 0 0 0
182
+ -11.8371 -0.8673 -5.9895 H 0 0 0 0 0
183
+ -10.2999 -0.7254 -5.0181 H 0 0 0 0 0
184
+ -9.7900 -4.4025 -4.8107 H 0 0 0 0 0
185
+ -9.0898 -2.8300 -4.3544 H 0 0 0 0 0
186
+ -10.5983 -3.3883 -3.5904 H 0 0 0 0 0
187
+ -12.9510 -1.8013 -4.0497 H 0 0 0 0 0
188
+ -11.4502 -1.6627 -3.1014 H 0 0 0 0 0
189
+ -12.2741 -0.1954 -3.6837 H 0 0 0 0 0
190
+ -7.6884 -3.5085 -6.3469 H 0 0 0 0 0
191
+ -6.6027 -0.7465 -6.0546 H 0 0 0 0 0
192
+ -4.6918 -1.8880 -4.9439 H 0 0 0 0 0
193
+ -5.6055 -3.4534 -5.1368 H 0 0 0 0 0
194
+ -6.4054 0.0166 -3.9606 H 0 0 0 0 0
195
+ -6.5170 -4.1876 -3.1787 H 0 0 0 0 0
196
+ -7.5859 0.4444 -1.8367 H 0 0 0 0 0
197
+ -7.6950 -3.7628 -1.0553 H 0 0 0 0 0
198
+ -8.2317 -1.4463 -0.3790 H 0 0 0 0 0
199
+ -6.2944 -3.7353 -7.8805 H 0 0 0 0 0
200
+ -3.7762 -3.1788 -9.1065 H 0 0 0 0 0
201
+ -4.9002 -4.6234 -11.0061 H 0 0 0 0 0
202
+ -6.1312 -4.9089 -9.6905 H 0 0 0 0 0
203
+ -4.7802 -6.6595 -9.3061 H 0 0 0 0 0
204
+ -3.9002 -5.3979 -8.3454 H 0 0 0 0 0
205
+ -3.1434 -7.7454 -9.8143 H 0 0 0 0 0
206
+ -7.0806 -2.7836 -10.4673 H 0 0 0 0 0
207
+ -5.9244 -0.8364 -12.4022 H 0 0 0 0 0
208
+ -7.9395 -1.0958 -13.6447 H 0 0 0 0 0
209
+ -9.5532 -2.6373 -12.8817 H 0 0 0 0 0
210
+ -6.2720 -2.8089 -14.0642 H 0 0 0 0 0
211
+ -6.9429 -3.8161 -12.7578 H 0 0 0 0 0
212
+ -7.9065 -3.4981 -14.2212 H 0 0 0 0 0
213
+ -7.9190 0.7741 -13.0715 H 0 0 0 0 0
214
+ -9.1766 1.8710 -10.6431 H 0 0 0 0 0
215
+ -8.2512 4.1478 -11.2334 H 0 0 0 0 0
216
+ -6.1060 4.0279 -12.2056 H 0 0 0 0 0
217
+ -7.5621 3.0215 -9.1953 H 0 0 0 0 0
218
+ -6.3270 2.1037 -10.0914 H 0 0 0 0 0
219
+ -6.1748 3.8697 -9.9212 H 0 0 0 0 0
220
+ -8.4200 2.8833 -13.8085 H 0 0 0 0 0
221
+ 1 2 1 0 0 0
222
+ 2 3 1 0 0 0
223
+ 2 5 1 0 0 0
224
+ 3 4 2 0 0 0
225
+ 3 9 1 0 0 0
226
+ 5 6 1 0 0 0
227
+ 6 7 2 0 0 0
228
+ 6 8 1 0 0 0
229
+ 9 10 1 0 0 0
230
+ 10 11 1 0 0 0
231
+ 10 13 1 0 0 0
232
+ 11 12 2 0 0 0
233
+ 11 17 1 0 0 0
234
+ 13 14 1 0 0 0
235
+ 14 15 1 0 0 0
236
+ 14 16 1 0 0 0
237
+ 17 18 1 0 0 0
238
+ 18 19 1 0 0 0
239
+ 18 21 1 0 0 0
240
+ 19 20 2 0 0 0
241
+ 19 25 1 0 0 0
242
+ 21 22 1 0 0 0
243
+ 22 23 2 0 0 0
244
+ 22 24 1 0 0 0
245
+ 25 26 1 0 0 0
246
+ 26 27 1 0 0 0
247
+ 26 29 1 0 0 0
248
+ 27 28 2 0 0 0
249
+ 27 34 1 0 0 0
250
+ 29 30 1 0 0 0
251
+ 30 31 1 0 0 0
252
+ 31 32 2 0 0 0
253
+ 31 33 1 0 0 0
254
+ 34 35 1 0 0 0
255
+ 35 36 1 0 0 0
256
+ 35 38 1 0 0 0
257
+ 36 37 2 0 0 0
258
+ 36 40 1 0 0 0
259
+ 38 39 1 0 0 0
260
+ 40 41 1 0 0 0
261
+ 41 42 1 0 0 0
262
+ 41 44 1 0 0 0
263
+ 42 43 2 0 0 0
264
+ 42 54 1 0 0 0
265
+ 44 45 1 0 0 0
266
+ 45 46 4 0 0 0
267
+ 45 47 4 0 0 0
268
+ 46 48 4 0 0 0
269
+ 47 49 4 0 0 0
270
+ 47 50 4 0 0 0
271
+ 48 49 4 0 0 0
272
+ 49 51 4 0 0 0
273
+ 50 52 4 0 0 0
274
+ 51 53 4 0 0 0
275
+ 52 53 4 0 0 0
276
+ 54 55 1 0 0 0
277
+ 55 56 1 0 0 0
278
+ 55 58 1 0 0 0
279
+ 56 57 2 0 0 0
280
+ 56 62 1 0 0 0
281
+ 58 59 1 0 0 0
282
+ 59 60 1 0 0 0
283
+ 59 61 2 0 0 0
284
+ 62 63 1 0 0 0
285
+ 63 64 1 0 0 0
286
+ 63 66 1 0 0 0
287
+ 64 65 2 0 0 0
288
+ 64 74 1 0 0 0
289
+ 66 67 1 0 0 0
290
+ 67 68 4 0 0 0
291
+ 67 69 4 0 0 0
292
+ 68 70 4 0 0 0
293
+ 69 71 4 0 0 0
294
+ 70 72 4 0 0 0
295
+ 71 72 4 0 0 0
296
+ 72 73 1 0 0 0
297
+ 74 75 1 0 0 0
298
+ 75 76 1 0 0 0
299
+ 75 78 1 0 0 0
300
+ 76 77 2 0 0 0
301
+ 76 82 1 0 0 0
302
+ 78 79 1 0 0 0
303
+ 78 80 1 0 0 0
304
+ 79 81 1 0 0 0
305
+ 82 83 1 0 0 0
306
+ 83 84 1 0 0 0
307
+ 83 86 1 0 0 0
308
+ 84 85 2 0 0 0
309
+ 84 93 1 0 0 0
310
+ 86 87 1 0 0 0
311
+ 87 88 4 0 0 0
312
+ 87 89 4 0 0 0
313
+ 88 90 4 0 0 0
314
+ 89 91 4 0 0 0
315
+ 90 92 4 0 0 0
316
+ 91 92 4 0 0 0
317
+ 93 94 1 0 0 0
318
+ 94 95 1 0 0 0
319
+ 94 97 1 0 0 0
320
+ 95 96 2 0 0 0
321
+ 95102 1 0 0 0
322
+ 97 98 1 0 0 0
323
+ 98 99 1 0 0 0
324
+ 99100 2 0 0 0
325
+ 99101 1 0 0 0
326
+ 102103 1 0 0 0
327
+ 103104 1 0 0 0
328
+ 103106 1 0 0 0
329
+ 104105 2 0 0 0
330
+ 104109 1 0 0 0
331
+ 106107 1 0 0 0
332
+ 106108 1 0 0 0
333
+ 109110 1 0 0 0
334
+ 110111 1 0 0 0
335
+ 110113 1 0 0 0
336
+ 111112 2 0 0 0
337
+ 113114 1 0 0 0
338
+ 113115 1 0 0 0
339
+ 111116 1 0 0 0
340
+ 1117 1 0 0 0
341
+ 1118 1 0 0 0
342
+ 1119 1 0 0 0
343
+ 2120 1 0 0 0
344
+ 5121 1 0 0 0
345
+ 5122 1 0 0 0
346
+ 8123 1 0 0 0
347
+ 9124 1 0 0 0
348
+ 10125 1 0 0 0
349
+ 13126 1 0 0 0
350
+ 13127 1 0 0 0
351
+ 14128 1 0 0 0
352
+ 15129 1 0 0 0
353
+ 15130 1 0 0 0
354
+ 15131 1 0 0 0
355
+ 16132 1 0 0 0
356
+ 16133 1 0 0 0
357
+ 16134 1 0 0 0
358
+ 17135 1 0 0 0
359
+ 18136 1 0 0 0
360
+ 21137 1 0 0 0
361
+ 21138 1 0 0 0
362
+ 24139 1 0 0 0
363
+ 25140 1 0 0 0
364
+ 26141 1 0 0 0
365
+ 29142 1 0 0 0
366
+ 29143 1 0 0 0
367
+ 30144 1 0 0 0
368
+ 30145 1 0 0 0
369
+ 33146 1 0 0 0
370
+ 34147 1 0 0 0
371
+ 35148 1 0 0 0
372
+ 38149 1 0 0 0
373
+ 38150 1 0 0 0
374
+ 39151 1 0 0 0
375
+ 40152 1 0 0 0
376
+ 41153 1 0 0 0
377
+ 44154 1 0 0 0
378
+ 44155 1 0 0 0
379
+ 46156 1 0 0 0
380
+ 50157 1 0 0 0
381
+ 51158 1 0 0 0
382
+ 52159 1 0 0 0
383
+ 53160 1 0 0 0
384
+ 54161 1 0 0 0
385
+ 55162 1 0 0 0
386
+ 58163 1 0 0 0
387
+ 58164 1 0 0 0
388
+ 60165 1 0 0 0
389
+ 62166 1 0 0 0
390
+ 63167 1 0 0 0
391
+ 66168 1 0 0 0
392
+ 66169 1 0 0 0
393
+ 68170 1 0 0 0
394
+ 69171 1 0 0 0
395
+ 70172 1 0 0 0
396
+ 71173 1 0 0 0
397
+ 73174 1 0 0 0
398
+ 74175 1 0 0 0
399
+ 75176 1 0 0 0
400
+ 78177 1 0 0 0
401
+ 79178 1 0 0 0
402
+ 79179 1 0 0 0
403
+ 80180 1 0 0 0
404
+ 80181 1 0 0 0
405
+ 80182 1 0 0 0
406
+ 81183 1 0 0 0
407
+ 81184 1 0 0 0
408
+ 81185 1 0 0 0
409
+ 82186 1 0 0 0
410
+ 83187 1 0 0 0
411
+ 86188 1 0 0 0
412
+ 86189 1 0 0 0
413
+ 88190 1 0 0 0
414
+ 89191 1 0 0 0
415
+ 90192 1 0 0 0
416
+ 91193 1 0 0 0
417
+ 92194 1 0 0 0
418
+ 93195 1 0 0 0
419
+ 94196 1 0 0 0
420
+ 97197 1 0 0 0
421
+ 97198 1 0 0 0
422
+ 98199 1 0 0 0
423
+ 98200 1 0 0 0
424
+ 101201 1 0 0 0
425
+ 102202 1 0 0 0
426
+ 103203 1 0 0 0
427
+ 106204 1 0 0 0
428
+ 107205 1 0 0 0
429
+ 108206 1 0 0 0
430
+ 108207 1 0 0 0
431
+ 108208 1 0 0 0
432
+ 109209 1 0 0 0
433
+ 110210 1 0 0 0
434
+ 113211 1 0 0 0
435
+ 114212 1 0 0 0
436
+ 115213 1 0 0 0
437
+ 115214 1 0 0 0
438
+ 115215 1 0 0 0
439
+ 116216 1 0 0 0
440
+ M END
441
+ $$$$
2mkr/2mkr_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,905 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
2
+ ATOM 1 N PRO A 1 0.816 18.855 3.026 1.00 0.00 N
3
+ ATOM 2 CA PRO A 1 0.505 17.423 2.989 1.00 0.00 C
4
+ ATOM 3 C PRO A 1 0.601 16.764 4.363 1.00 0.00 C
5
+ ATOM 4 CB PRO A 1 1.561 16.858 2.037 1.00 0.00 C
6
+ ATOM 5 O PRO A 1 1.561 17.003 5.101 1.00 0.00 O
7
+ ATOM 6 CG PRO A 1 2.469 18.009 1.745 1.00 0.00 C
8
+ ATOM 7 CD PRO A 1 1.906 19.237 2.401 1.00 0.00 C
9
+ ATOM 8 N SER A 2 -0.426 16.173 4.795 1.00 0.00 N
10
+ ATOM 9 CA SER A 2 -0.470 15.579 6.127 1.00 0.00 C
11
+ ATOM 10 C SER A 2 0.462 14.377 6.226 1.00 0.00 C
12
+ ATOM 11 CB SER A 2 -1.898 15.159 6.480 1.00 0.00 C
13
+ ATOM 12 O SER A 2 0.712 13.694 5.231 1.00 0.00 O
14
+ ATOM 13 OG SER A 2 -1.893 14.029 7.337 1.00 0.00 O
15
+ ATOM 14 N HIS A 3 1.039 14.179 7.311 1.00 0.00 N
16
+ ATOM 15 CA HIS A 3 1.898 13.042 7.622 1.00 0.00 C
17
+ ATOM 16 C HIS A 3 1.162 12.014 8.476 1.00 0.00 C
18
+ ATOM 17 CB HIS A 3 3.166 13.509 8.339 1.00 0.00 C
19
+ ATOM 18 O HIS A 3 1.735 10.989 8.851 1.00 0.00 O
20
+ ATOM 19 CG HIS A 3 4.110 14.264 7.457 1.00 0.00 C
21
+ ATOM 20 CD2 HIS A 3 5.223 13.864 6.800 1.00 0.00 C
22
+ ATOM 21 ND1 HIS A 3 3.954 15.604 7.175 1.00 0.00 N
23
+ ATOM 22 CE1 HIS A 3 4.933 15.996 6.377 1.00 0.00 C
24
+ ATOM 23 NE2 HIS A 3 5.717 14.960 6.134 1.00 0.00 N
25
+ ATOM 24 N SER A 4 -0.094 12.322 8.748 1.00 0.00 N
26
+ ATOM 25 CA SER A 4 -0.854 11.383 9.567 1.00 0.00 C
27
+ ATOM 26 C SER A 4 -2.351 11.506 9.301 1.00 0.00 C
28
+ ATOM 27 CB SER A 4 -0.571 11.614 11.051 1.00 0.00 C
29
+ ATOM 28 O SER A 4 -2.809 12.509 8.751 1.00 0.00 O
30
+ ATOM 29 OG SER A 4 -1.175 12.815 11.497 1.00 0.00 O
31
+ ATOM 30 N GLY A 5 -3.061 10.471 9.612 1.00 0.00 N
32
+ ATOM 31 CA GLY A 5 -4.510 10.476 9.480 1.00 0.00 C
33
+ ATOM 32 C GLY A 5 -5.147 9.152 9.859 1.00 0.00 C
34
+ ATOM 33 O GLY A 5 -4.450 8.153 10.050 1.00 0.00 O
35
+ ATOM 34 N ALA A 6 -6.485 9.279 10.050 1.00 0.00 N
36
+ ATOM 35 CA ALA A 6 -7.236 8.069 10.373 1.00 0.00 C
37
+ ATOM 36 C ALA A 6 -7.215 7.082 9.209 1.00 0.00 C
38
+ ATOM 37 CB ALA A 6 -8.675 8.418 10.744 1.00 0.00 C
39
+ ATOM 38 O ALA A 6 -7.396 7.473 8.053 1.00 0.00 O
40
+ ATOM 39 N ALA A 7 -7.000 5.780 9.509 1.00 0.00 N
41
+ ATOM 40 CA ALA A 7 -6.968 4.703 8.523 1.00 0.00 C
42
+ ATOM 41 C ALA A 7 -7.343 3.367 9.157 1.00 0.00 C
43
+ ATOM 42 CB ALA A 7 -5.586 4.613 7.879 1.00 0.00 C
44
+ ATOM 43 O ALA A 7 -7.179 3.177 10.364 1.00 0.00 O
45
+ ATOM 44 N ILE A 8 -7.879 2.525 8.328 1.00 0.00 N
46
+ ATOM 45 CA ILE A 8 -8.246 1.173 8.734 1.00 0.00 C
47
+ ATOM 46 C ILE A 8 -7.272 0.168 8.125 1.00 0.00 C
48
+ ATOM 47 CB ILE A 8 -9.695 0.832 8.320 1.00 0.00 C
49
+ ATOM 48 O ILE A 8 -6.966 0.234 6.932 1.00 0.00 O
50
+ ATOM 49 CG1 ILE A 8 -10.676 1.838 8.932 1.00 0.00 C
51
+ ATOM 50 CG2 ILE A 8 -10.052 -0.600 8.729 1.00 0.00 C
52
+ ATOM 51 CD1 ILE A 8 -12.036 1.871 8.248 1.00 0.00 C
53
+ ATOM 52 N PHE A 9 -6.697 -0.628 8.912 1.00 0.00 N
54
+ ATOM 53 CA PHE A 9 -5.840 -1.741 8.522 1.00 0.00 C
55
+ ATOM 54 C PHE A 9 -6.360 -3.053 9.098 1.00 0.00 C
56
+ ATOM 55 CB PHE A 9 -4.400 -1.500 8.984 1.00 0.00 C
57
+ ATOM 56 O PHE A 9 -6.586 -3.160 10.305 1.00 0.00 O
58
+ ATOM 57 CG PHE A 9 -3.435 -2.570 8.548 1.00 0.00 C
59
+ ATOM 58 CD1 PHE A 9 -3.104 -2.723 7.207 1.00 0.00 C
60
+ ATOM 59 CD2 PHE A 9 -2.859 -3.422 9.481 1.00 0.00 C
61
+ ATOM 60 CE1 PHE A 9 -2.211 -3.713 6.802 1.00 0.00 C
62
+ ATOM 61 CE2 PHE A 9 -1.967 -4.413 9.083 1.00 0.00 C
63
+ ATOM 62 CZ PHE A 9 -1.645 -4.558 7.744 1.00 0.00 C
64
+ ATOM 63 N GLU A 10 -6.605 -3.994 8.203 1.00 0.00 N
65
+ ATOM 64 CA GLU A 10 -7.121 -5.306 8.581 1.00 0.00 C
66
+ ATOM 65 C GLU A 10 -8.396 -5.179 9.411 1.00 0.00 C
67
+ ATOM 66 CB GLU A 10 -6.066 -6.096 9.357 1.00 0.00 C
68
+ ATOM 67 O GLU A 10 -8.510 -5.783 10.479 1.00 0.00 O
69
+ ATOM 68 CG GLU A 10 -4.866 -6.509 8.517 1.00 0.00 C
70
+ ATOM 69 CD GLU A 10 -3.904 -7.427 9.254 1.00 0.00 C
71
+ ATOM 70 OE1 GLU A 10 -4.036 -7.578 10.490 1.00 0.00 O
72
+ ATOM 71 OE2 GLU A 10 -3.010 -7.999 8.591 1.00 0.00 O
73
+ ATOM 72 N LYS A 11 -9.244 -4.316 9.024 1.00 0.00 N
74
+ ATOM 73 CA LYS A 11 -10.582 -4.103 9.570 1.00 0.00 C
75
+ ATOM 74 C LYS A 11 -10.516 -3.459 10.952 1.00 0.00 C
76
+ ATOM 75 CB LYS A 11 -11.348 -5.425 9.643 1.00 0.00 C
77
+ ATOM 76 O LYS A 11 -11.513 -3.431 11.676 1.00 0.00 O
78
+ ATOM 77 CG LYS A 11 -11.548 -6.100 8.294 1.00 0.00 C
79
+ ATOM 78 CD LYS A 11 -12.298 -7.419 8.434 1.00 0.00 C
80
+ ATOM 79 CE LYS A 11 -12.437 -8.130 7.095 1.00 0.00 C
81
+ ATOM 80 NZ LYS A 11 -13.088 -9.466 7.242 1.00 0.00 N
82
+ ATOM 81 N VAL A 12 -9.381 -2.993 11.336 1.00 0.00 N
83
+ ATOM 82 CA VAL A 12 -9.212 -2.311 12.615 1.00 0.00 C
84
+ ATOM 83 C VAL A 12 -8.894 -0.836 12.377 1.00 0.00 C
85
+ ATOM 84 CB VAL A 12 -8.100 -2.966 13.465 1.00 0.00 C
86
+ ATOM 85 O VAL A 12 -7.995 -0.507 11.598 1.00 0.00 O
87
+ ATOM 86 CG1 VAL A 12 -7.940 -2.239 14.799 1.00 0.00 C
88
+ ATOM 87 CG2 VAL A 12 -8.406 -4.445 13.693 1.00 0.00 C
89
+ ATOM 88 N SER A 13 -9.590 0.004 13.063 1.00 0.00 N
90
+ ATOM 89 CA SER A 13 -9.383 1.444 12.941 1.00 0.00 C
91
+ ATOM 90 C SER A 13 -8.139 1.889 13.700 1.00 0.00 C
92
+ ATOM 91 CB SER A 13 -10.605 2.206 13.455 1.00 0.00 C
93
+ ATOM 92 O SER A 13 -7.838 1.364 14.773 1.00 0.00 O
94
+ ATOM 93 OG SER A 13 -11.736 1.950 12.641 1.00 0.00 O
95
+ ATOM 94 N GLY A 14 -7.517 2.854 13.163 1.00 0.00 N
96
+ ATOM 95 CA GLY A 14 -6.315 3.405 13.770 1.00 0.00 C
97
+ ATOM 96 C GLY A 14 -5.841 4.683 13.103 1.00 0.00 C
98
+ ATOM 97 O GLY A 14 -6.614 5.355 12.416 1.00 0.00 O
99
+ ATOM 98 N ILE A 15 -4.609 4.981 13.414 1.00 0.00 N
100
+ ATOM 99 CA ILE A 15 -3.974 6.178 12.874 1.00 0.00 C
101
+ ATOM 100 C ILE A 15 -2.720 5.789 12.093 1.00 0.00 C
102
+ ATOM 101 CB ILE A 15 -3.617 7.183 13.993 1.00 0.00 C
103
+ ATOM 102 O ILE A 15 -1.883 5.030 12.588 1.00 0.00 O
104
+ ATOM 103 CG1 ILE A 15 -4.878 7.599 14.758 1.00 0.00 C
105
+ ATOM 104 CG2 ILE A 15 -2.902 8.406 13.412 1.00 0.00 C
106
+ ATOM 105 CD1 ILE A 15 -5.878 8.388 13.924 1.00 0.00 C
107
+ ATOM 106 N ILE A 16 -2.673 6.253 10.918 1.00 0.00 N
108
+ ATOM 107 CA ILE A 16 -1.497 6.092 10.070 1.00 0.00 C
109
+ ATOM 108 C ILE A 16 -0.595 7.318 10.200 1.00 0.00 C
110
+ ATOM 109 CB ILE A 16 -1.891 5.870 8.593 1.00 0.00 C
111
+ ATOM 110 O ILE A 16 -1.083 8.442 10.342 1.00 0.00 O
112
+ ATOM 111 CG1 ILE A 16 -0.689 5.360 7.789 1.00 0.00 C
113
+ ATOM 112 CG2 ILE A 16 -2.449 7.160 7.984 1.00 0.00 C
114
+ ATOM 113 CD1 ILE A 16 -1.046 4.834 6.407 1.00 0.00 C
115
+ ATOM 114 N ALA A 17 0.674 7.151 10.278 1.00 0.00 N
116
+ ATOM 115 CA ALA A 17 1.645 8.237 10.397 1.00 0.00 C
117
+ ATOM 116 C ALA A 17 2.926 7.911 9.637 1.00 0.00 C
118
+ ATOM 117 CB ALA A 17 1.956 8.513 11.866 1.00 0.00 C
119
+ ATOM 118 O ALA A 17 3.383 6.765 9.637 1.00 0.00 O
120
+ ATOM 119 N ILE A 18 3.482 8.926 8.979 1.00 0.00 N
121
+ ATOM 120 CA ILE A 18 4.742 8.816 8.253 1.00 0.00 C
122
+ ATOM 121 C ILE A 18 5.876 9.398 9.095 1.00 0.00 C
123
+ ATOM 122 CB ILE A 18 4.670 9.529 6.884 1.00 0.00 C
124
+ ATOM 123 O ILE A 18 5.794 10.540 9.552 1.00 0.00 O
125
+ ATOM 124 CG1 ILE A 18 3.549 8.929 6.028 1.00 0.00 C
126
+ ATOM 125 CG2 ILE A 18 6.017 9.445 6.160 1.00 0.00 C
127
+ ATOM 126 CD1 ILE A 18 3.189 9.763 4.806 1.00 0.00 C
128
+ ATOM 127 N ASN A 19 6.837 8.619 9.317 1.00 0.00 N
129
+ ATOM 128 CA ASN A 19 8.021 9.020 10.068 1.00 0.00 C
130
+ ATOM 129 C ASN A 19 9.236 9.178 9.157 1.00 0.00 C
131
+ ATOM 130 CB ASN A 19 8.319 8.014 11.180 1.00 0.00 C
132
+ ATOM 131 O ASN A 19 9.837 8.186 8.741 1.00 0.00 O
133
+ ATOM 132 CG ASN A 19 9.436 8.470 12.098 1.00 0.00 C
134
+ ATOM 133 ND2 ASN A 19 9.743 7.662 13.105 1.00 0.00 N
135
+ ATOM 134 OD1 ASN A 19 10.017 9.541 11.904 1.00 0.00 O
136
+ ATOM 135 N GLU A 20 9.648 10.456 8.963 1.00 0.00 N
137
+ ATOM 136 CA GLU A 20 10.794 10.724 8.100 1.00 0.00 C
138
+ ATOM 137 C GLU A 20 12.056 10.979 8.920 1.00 0.00 C
139
+ ATOM 138 CB GLU A 20 10.511 11.919 7.185 1.00 0.00 C
140
+ ATOM 139 O GLU A 20 13.116 11.271 8.364 1.00 0.00 O
141
+ ATOM 140 CG GLU A 20 9.417 11.663 6.161 1.00 0.00 C
142
+ ATOM 141 CD GLU A 20 9.165 12.849 5.242 1.00 0.00 C
143
+ ATOM 142 OE1 GLU A 20 9.970 13.077 4.312 1.00 0.00 O
144
+ ATOM 143 OE2 GLU A 20 8.155 13.556 5.457 1.00 0.00 O
145
+ ATOM 144 N ASP A 21 11.920 10.905 10.188 1.00 0.00 N
146
+ ATOM 145 CA ASP A 21 13.079 11.127 11.047 1.00 0.00 C
147
+ ATOM 146 C ASP A 21 13.973 9.889 11.094 1.00 0.00 C
148
+ ATOM 147 CB ASP A 21 12.635 11.509 12.459 1.00 0.00 C
149
+ ATOM 148 O ASP A 21 15.135 9.972 11.496 1.00 0.00 O
150
+ ATOM 149 CG ASP A 21 11.940 12.859 12.518 1.00 0.00 C
151
+ ATOM 150 OD1 ASP A 21 12.284 13.757 11.719 1.00 0.00 O
152
+ ATOM 151 OD2 ASP A 21 11.044 13.027 13.373 1.00 0.00 O
153
+ ATOM 152 N VAL A 22 13.380 8.798 10.781 1.00 0.00 N
154
+ ATOM 153 CA VAL A 22 14.176 7.578 10.684 1.00 0.00 C
155
+ ATOM 154 C VAL A 22 14.573 7.334 9.229 1.00 0.00 C
156
+ ATOM 155 CB VAL A 22 13.411 6.356 11.240 1.00 0.00 C
157
+ ATOM 156 O VAL A 22 13.882 7.775 8.308 1.00 0.00 O
158
+ ATOM 157 CG1 VAL A 22 13.129 6.528 12.731 1.00 0.00 C
159
+ ATOM 158 CG2 VAL A 22 12.110 6.145 10.467 1.00 0.00 C
160
+ ATOM 159 N SER A 23 15.676 6.758 8.953 1.00 0.00 N
161
+ ATOM 160 CA SER A 23 16.138 6.376 7.623 1.00 0.00 C
162
+ ATOM 161 C SER A 23 16.369 4.871 7.528 1.00 0.00 C
163
+ ATOM 162 CB SER A 23 17.425 7.120 7.266 1.00 0.00 C
164
+ ATOM 163 O SER A 23 17.118 4.302 8.325 1.00 0.00 O
165
+ ATOM 164 OG SER A 23 17.834 6.814 5.944 1.00 0.00 O
166
+ ATOM 165 N PRO A 24 15.722 4.277 6.602 1.00 0.00 N
167
+ ATOM 166 CA PRO A 24 14.705 4.796 5.684 1.00 0.00 C
168
+ ATOM 167 C PRO A 24 13.413 5.189 6.396 1.00 0.00 C
169
+ ATOM 168 CB PRO A 24 14.466 3.627 4.725 1.00 0.00 C
170
+ ATOM 169 O PRO A 24 13.151 4.726 7.509 1.00 0.00 O
171
+ ATOM 170 CG PRO A 24 14.766 2.404 5.530 1.00 0.00 C
172
+ ATOM 171 CD PRO A 24 15.846 2.738 6.520 1.00 0.00 C
173
+ ATOM 172 N ALA A 25 12.747 6.160 5.817 1.00 0.00 N
174
+ ATOM 173 CA ALA A 25 11.454 6.593 6.340 1.00 0.00 C
175
+ ATOM 174 C ALA A 25 10.500 5.410 6.493 1.00 0.00 C
176
+ ATOM 175 CB ALA A 25 10.839 7.653 5.430 1.00 0.00 C
177
+ ATOM 176 O ALA A 25 10.622 4.412 5.780 1.00 0.00 O
178
+ ATOM 177 N GLU A 26 9.520 5.513 7.454 1.00 0.00 N
179
+ ATOM 178 CA GLU A 26 8.569 4.445 7.747 1.00 0.00 C
180
+ ATOM 179 C GLU A 26 7.139 4.978 7.794 1.00 0.00 C
181
+ ATOM 180 CB GLU A 26 8.919 3.761 9.071 1.00 0.00 C
182
+ ATOM 181 O GLU A 26 6.916 6.142 8.131 1.00 0.00 O
183
+ ATOM 182 CG GLU A 26 10.219 2.970 9.030 1.00 0.00 C
184
+ ATOM 183 CD GLU A 26 10.610 2.389 10.378 1.00 0.00 C
185
+ ATOM 184 OE1 GLU A 26 9.997 2.764 11.403 1.00 0.00 O
186
+ ATOM 185 OE2 GLU A 26 11.538 1.549 10.411 1.00 0.00 O
187
+ ATOM 186 N LEU A 27 6.297 4.169 7.393 1.00 0.00 N
188
+ ATOM 187 CA LEU A 27 4.868 4.356 7.618 1.00 0.00 C
189
+ ATOM 188 C LEU A 27 4.370 3.449 8.737 1.00 0.00 C
190
+ ATOM 189 CB LEU A 27 4.083 4.081 6.332 1.00 0.00 C
191
+ ATOM 190 O LEU A 27 4.569 2.233 8.690 1.00 0.00 O
192
+ ATOM 191 CG LEU A 27 2.568 4.275 6.409 1.00 0.00 C
193
+ ATOM 192 CD1 LEU A 27 2.219 5.758 6.331 1.00 0.00 C
194
+ ATOM 193 CD2 LEU A 27 1.872 3.497 5.297 1.00 0.00 C
195
+ ATOM 194 N THR A 28 3.799 4.015 9.758 1.00 0.00 N
196
+ ATOM 195 CA THR A 28 3.283 3.224 10.870 1.00 0.00 C
197
+ ATOM 196 C THR A 28 1.769 3.380 10.986 1.00 0.00 C
198
+ ATOM 197 CB THR A 28 3.948 3.628 12.199 1.00 0.00 C
199
+ ATOM 198 O THR A 28 1.234 4.472 10.783 1.00 0.00 O
200
+ ATOM 199 CG2 THR A 28 5.454 3.393 12.155 1.00 0.00 C
201
+ ATOM 200 OG1 THR A 28 3.698 5.017 12.448 1.00 0.00 O
202
+ ATOM 201 N TRP A 29 1.121 2.383 11.168 1.00 0.00 N
203
+ ATOM 202 CA TRP A 29 -0.286 2.355 11.551 1.00 0.00 C
204
+ ATOM 203 C TRP A 29 -0.457 1.792 12.958 1.00 0.00 C
205
+ ATOM 204 CB TRP A 29 -1.099 1.524 10.554 1.00 0.00 C
206
+ ATOM 205 O TRP A 29 0.096 0.739 13.284 1.00 0.00 O
207
+ ATOM 206 CG TRP A 29 -2.552 1.405 10.902 1.00 0.00 C
208
+ ATOM 207 CD1 TRP A 29 -3.565 2.236 10.506 1.00 0.00 C
209
+ ATOM 208 CD2 TRP A 29 -3.156 0.399 11.720 1.00 0.00 C
210
+ ATOM 209 CE2 TRP A 29 -4.538 0.681 11.778 1.00 0.00 C
211
+ ATOM 210 CE3 TRP A 29 -2.661 -0.716 12.410 1.00 0.00 C
212
+ ATOM 211 NE1 TRP A 29 -4.761 1.805 11.030 1.00 0.00 N
213
+ ATOM 212 CH2 TRP A 29 -4.922 -1.198 13.166 1.00 0.00 C
214
+ ATOM 213 CZ2 TRP A 29 -5.433 -0.114 12.500 1.00 0.00 C
215
+ ATOM 214 CZ3 TRP A 29 -3.552 -1.505 13.128 1.00 0.00 C
216
+ ATOM 215 N ARG A 30 -1.226 2.475 13.797 1.00 0.00 N
217
+ ATOM 216 CA ARG A 30 -1.513 2.055 15.164 1.00 0.00 C
218
+ ATOM 217 C ARG A 30 -3.014 2.049 15.433 1.00 0.00 C
219
+ ATOM 218 CB ARG A 30 -0.805 2.968 16.168 1.00 0.00 C
220
+ ATOM 219 O ARG A 30 -3.711 3.014 15.114 1.00 0.00 O
221
+ ATOM 220 CG ARG A 30 -0.907 2.496 17.609 1.00 0.00 C
222
+ ATOM 221 CD ARG A 30 -0.199 3.446 18.565 1.00 0.00 C
223
+ ATOM 222 NE ARG A 30 1.232 3.523 18.286 1.00 0.00 N
224
+ ATOM 223 NH1 ARG A 30 1.805 1.762 19.668 1.00 0.00 N
225
+ ATOM 224 NH2 ARG A 30 3.427 2.879 18.495 1.00 0.00 N
226
+ ATOM 225 CZ ARG A 30 2.151 2.721 18.817 1.00 0.00 C
227
+ ATOM 226 N SER A 31 -3.425 0.958 16.010 1.00 0.00 N
228
+ ATOM 227 CA SER A 31 -4.838 0.885 16.366 1.00 0.00 C
229
+ ATOM 228 C SER A 31 -5.185 1.890 17.460 1.00 0.00 C
230
+ ATOM 229 CB SER A 31 -5.203 -0.528 16.826 1.00 0.00 C
231
+ ATOM 230 O SER A 31 -4.310 2.330 18.207 1.00 0.00 O
232
+ ATOM 231 OG SER A 31 -4.513 -0.862 18.018 1.00 0.00 O
233
+ ATOM 232 N THR A 32 -6.481 2.228 17.513 1.00 0.00 N
234
+ ATOM 233 CA THR A 32 -6.957 3.237 18.453 1.00 0.00 C
235
+ ATOM 234 C THR A 32 -6.666 2.817 19.891 1.00 0.00 C
236
+ ATOM 235 CB THR A 32 -8.466 3.491 18.284 1.00 0.00 C
237
+ ATOM 236 O THR A 32 -6.394 3.661 20.747 1.00 0.00 O
238
+ ATOM 237 CG2 THR A 32 -8.760 4.211 16.972 1.00 0.00 C
239
+ ATOM 238 OG1 THR A 32 -9.159 2.236 18.292 1.00 0.00 O
240
+ ATOM 239 N ASP A 33 -6.614 1.560 20.182 1.00 0.00 N
241
+ ATOM 240 CA ASP A 33 -6.357 1.063 21.530 1.00 0.00 C
242
+ ATOM 241 C ASP A 33 -4.859 0.916 21.785 1.00 0.00 C
243
+ ATOM 242 CB ASP A 33 -7.061 -0.277 21.750 1.00 0.00 C
244
+ ATOM 243 O ASP A 33 -4.440 0.624 22.908 1.00 0.00 O
245
+ ATOM 244 CG ASP A 33 -6.640 -1.341 20.750 1.00 0.00 C
246
+ ATOM 245 OD1 ASP A 33 -5.717 -1.088 19.945 1.00 0.00 O
247
+ ATOM 246 OD2 ASP A 33 -7.238 -2.438 20.765 1.00 0.00 O
248
+ ATOM 247 N GLY A 34 -4.031 1.039 20.666 1.00 0.00 N
249
+ ATOM 248 CA GLY A 34 -2.584 0.984 20.800 1.00 0.00 C
250
+ ATOM 249 C GLY A 34 -2.041 -0.432 20.818 1.00 0.00 C
251
+ ATOM 250 O GLY A 34 -0.837 -0.638 20.987 1.00 0.00 O
252
+ ATOM 251 N ASP A 35 -2.856 -1.475 20.735 1.00 0.00 N
253
+ ATOM 252 CA ASP A 35 -2.451 -2.866 20.905 1.00 0.00 C
254
+ ATOM 253 C ASP A 35 -1.853 -3.426 19.616 1.00 0.00 C
255
+ ATOM 254 CB ASP A 35 -3.639 -3.722 21.348 1.00 0.00 C
256
+ ATOM 255 O ASP A 35 -1.079 -4.385 19.649 1.00 0.00 O
257
+ ATOM 256 CG ASP A 35 -4.065 -3.450 22.781 1.00 0.00 C
258
+ ATOM 257 OD1 ASP A 35 -3.262 -2.894 23.560 1.00 0.00 O
259
+ ATOM 258 OD2 ASP A 35 -5.213 -3.796 23.133 1.00 0.00 O
260
+ ATOM 259 N LYS A 36 -2.162 -2.841 18.515 1.00 0.00 N
261
+ ATOM 260 CA LYS A 36 -1.681 -3.317 17.221 1.00 0.00 C
262
+ ATOM 261 C LYS A 36 -0.901 -2.228 16.491 1.00 0.00 C
263
+ ATOM 262 CB LYS A 36 -2.848 -3.795 16.357 1.00 0.00 C
264
+ ATOM 263 O LYS A 36 -1.327 -1.071 16.453 1.00 0.00 O
265
+ ATOM 264 CG LYS A 36 -3.569 -5.015 16.911 1.00 0.00 C
266
+ ATOM 265 CD LYS A 36 -4.654 -5.504 15.960 1.00 0.00 C
267
+ ATOM 266 CE LYS A 36 -5.387 -6.715 16.520 1.00 0.00 C
268
+ ATOM 267 NZ LYS A 36 -6.461 -7.188 15.597 1.00 0.00 N
269
+ ATOM 268 N VAL A 37 0.209 -2.675 15.996 1.00 0.00 N
270
+ ATOM 269 CA VAL A 37 1.060 -1.773 15.227 1.00 0.00 C
271
+ ATOM 270 C VAL A 37 1.493 -2.451 13.930 1.00 0.00 C
272
+ ATOM 271 CB VAL A 37 2.299 -1.333 16.039 1.00 0.00 C
273
+ ATOM 272 O VAL A 37 1.813 -3.642 13.921 1.00 0.00 O
274
+ ATOM 273 CG1 VAL A 37 3.189 -0.409 15.209 1.00 0.00 C
275
+ ATOM 274 CG2 VAL A 37 1.872 -0.648 17.335 1.00 0.00 C
276
+ ATOM 275 N HIS A 38 1.387 -1.733 12.866 1.00 0.00 N
277
+ ATOM 276 CA HIS A 38 1.871 -2.153 11.556 1.00 0.00 C
278
+ ATOM 277 C HIS A 38 2.843 -1.131 10.974 1.00 0.00 C
279
+ ATOM 278 CB HIS A 38 0.700 -2.371 10.596 1.00 0.00 C
280
+ ATOM 279 O HIS A 38 2.541 0.064 10.932 1.00 0.00 O
281
+ ATOM 280 CG HIS A 38 1.118 -2.832 9.235 1.00 0.00 C
282
+ ATOM 281 CD2 HIS A 38 1.057 -2.218 8.031 1.00 0.00 C
283
+ ATOM 282 ND1 HIS A 38 1.672 -4.073 9.008 1.00 0.00 N
284
+ ATOM 283 CE1 HIS A 38 1.936 -4.202 7.719 1.00 0.00 C
285
+ ATOM 284 NE2 HIS A 38 1.573 -3.090 7.103 1.00 0.00 N
286
+ ATOM 285 N THR A 39 3.996 -1.613 10.661 1.00 0.00 N
287
+ ATOM 286 CA THR A 39 5.039 -0.723 10.164 1.00 0.00 C
288
+ ATOM 287 C THR A 39 5.481 -1.138 8.763 1.00 0.00 C
289
+ ATOM 288 CB THR A 39 6.257 -0.710 11.106 1.00 0.00 C
290
+ ATOM 289 O THR A 39 5.660 -2.326 8.489 1.00 0.00 O
291
+ ATOM 290 CG2 THR A 39 7.347 0.218 10.582 1.00 0.00 C
292
+ ATOM 291 OG1 THR A 39 5.845 -0.261 12.403 1.00 0.00 O
293
+ ATOM 292 N VAL A 40 5.613 -0.142 7.897 1.00 0.00 N
294
+ ATOM 293 CA VAL A 40 6.092 -0.343 6.534 1.00 0.00 C
295
+ ATOM 294 C VAL A 40 7.337 0.508 6.293 1.00 0.00 C
296
+ ATOM 295 CB VAL A 40 5.003 0.001 5.493 1.00 0.00 C
297
+ ATOM 296 O VAL A 40 7.310 1.727 6.483 1.00 0.00 O
298
+ ATOM 297 CG1 VAL A 40 5.505 -0.271 4.076 1.00 0.00 C
299
+ ATOM 298 CG2 VAL A 40 3.728 -0.793 5.773 1.00 0.00 C
300
+ ATOM 299 N VAL A 41 8.400 -0.200 5.907 1.00 0.00 N
301
+ ATOM 300 CA VAL A 41 9.602 0.519 5.501 1.00 0.00 C
302
+ ATOM 301 C VAL A 41 9.446 1.019 4.067 1.00 0.00 C
303
+ ATOM 302 CB VAL A 41 10.862 -0.367 5.622 1.00 0.00 C
304
+ ATOM 303 O VAL A 41 9.334 0.220 3.133 1.00 0.00 O
305
+ ATOM 304 CG1 VAL A 41 12.109 0.407 5.197 1.00 0.00 C
306
+ ATOM 305 CG2 VAL A 41 11.013 -0.887 7.051 1.00 0.00 C
307
+ ATOM 306 N LEU A 42 9.552 2.329 3.852 1.00 0.00 N
308
+ ATOM 307 CA LEU A 42 9.082 2.903 2.596 1.00 0.00 C
309
+ ATOM 308 C LEU A 42 10.082 2.650 1.473 1.00 0.00 C
310
+ ATOM 309 CB LEU A 42 8.840 4.407 2.752 1.00 0.00 C
311
+ ATOM 310 O LEU A 42 9.720 2.682 0.295 1.00 0.00 O
312
+ ATOM 311 CG LEU A 42 7.657 4.817 3.629 1.00 0.00 C
313
+ ATOM 312 CD1 LEU A 42 7.552 6.336 3.702 1.00 0.00 C
314
+ ATOM 313 CD2 LEU A 42 6.362 4.211 3.098 1.00 0.00 C
315
+ ATOM 314 N SER A 43 11.296 2.333 1.834 1.00 0.00 N
316
+ ATOM 315 CA SER A 43 12.297 2.015 0.821 1.00 0.00 C
317
+ ATOM 316 C SER A 43 12.014 0.667 0.167 1.00 0.00 C
318
+ ATOM 317 CB SER A 43 13.698 2.010 1.435 1.00 0.00 C
319
+ ATOM 318 O SER A 43 12.581 0.348 -0.880 1.00 0.00 O
320
+ ATOM 319 OG SER A 43 13.815 0.990 2.412 1.00 0.00 O
321
+ ATOM 320 N THR A 44 11.138 -0.139 0.743 1.00 0.00 N
322
+ ATOM 321 CA THR A 44 10.836 -1.465 0.216 1.00 0.00 C
323
+ ATOM 322 C THR A 44 9.598 -1.423 -0.677 1.00 0.00 C
324
+ ATOM 323 CB THR A 44 10.617 -2.481 1.352 1.00 0.00 C
325
+ ATOM 324 O THR A 44 9.171 -2.454 -1.203 1.00 0.00 O
326
+ ATOM 325 CG2 THR A 44 11.807 -2.503 2.306 1.00 0.00 C
327
+ ATOM 326 OG1 THR A 44 9.438 -2.124 2.085 1.00 0.00 O
328
+ ATOM 327 N ILE A 45 9.007 -0.248 -0.827 1.00 0.00 N
329
+ ATOM 328 CA ILE A 45 7.780 -0.099 -1.600 1.00 0.00 C
330
+ ATOM 329 C ILE A 45 8.118 0.256 -3.045 1.00 0.00 C
331
+ ATOM 330 CB ILE A 45 6.853 0.976 -0.987 1.00 0.00 C
332
+ ATOM 331 O ILE A 45 8.950 1.131 -3.297 1.00 0.00 O
333
+ ATOM 332 CG1 ILE A 45 6.542 0.642 0.477 1.00 0.00 C
334
+ ATOM 333 CG2 ILE A 45 5.565 1.109 -1.805 1.00 0.00 C
335
+ ATOM 334 CD1 ILE A 45 5.911 -0.730 0.677 1.00 0.00 C
336
+ ATOM 335 N ASP A 46 7.465 -0.479 -3.930 1.00 0.00 N
337
+ ATOM 336 CA ASP A 46 7.684 -0.271 -5.358 1.00 0.00 C
338
+ ATOM 337 C ASP A 46 6.664 0.709 -5.934 1.00 0.00 C
339
+ ATOM 338 CB ASP A 46 7.616 -1.602 -6.110 1.00 0.00 C
340
+ ATOM 339 O ASP A 46 7.020 1.601 -6.707 1.00 0.00 O
341
+ ATOM 340 CG ASP A 46 8.023 -1.481 -7.568 1.00 0.00 C
342
+ ATOM 341 OD1 ASP A 46 9.114 -0.941 -7.855 1.00 0.00 O
343
+ ATOM 342 OD2 ASP A 46 7.245 -1.926 -8.438 1.00 0.00 O
344
+ ATOM 343 N LYS A 47 5.495 0.613 -5.609 1.00 0.00 N
345
+ ATOM 344 CA LYS A 47 4.473 1.491 -6.175 1.00 0.00 C
346
+ ATOM 345 C LYS A 47 3.263 1.593 -5.250 1.00 0.00 C
347
+ ATOM 346 CB LYS A 47 4.039 0.990 -7.553 1.00 0.00 C
348
+ ATOM 347 O LYS A 47 3.100 0.777 -4.340 1.00 0.00 O
349
+ ATOM 348 CG LYS A 47 3.383 -0.384 -7.534 1.00 0.00 C
350
+ ATOM 349 CD LYS A 47 3.014 -0.846 -8.939 1.00 0.00 C
351
+ ATOM 350 CE LYS A 47 2.380 -2.230 -8.924 1.00 0.00 C
352
+ ATOM 351 NZ LYS A 47 2.002 -2.682 -10.296 1.00 0.00 N
353
+ ATOM 352 N LEU A 48 2.479 2.559 -5.480 1.00 0.00 N
354
+ ATOM 353 CA LEU A 48 1.232 2.838 -4.778 1.00 0.00 C
355
+ ATOM 354 C LEU A 48 0.036 2.685 -5.711 1.00 0.00 C
356
+ ATOM 355 CB LEU A 48 1.254 4.249 -4.185 1.00 0.00 C
357
+ ATOM 356 O LEU A 48 0.114 3.035 -6.890 1.00 0.00 O
358
+ ATOM 357 CG LEU A 48 2.384 4.553 -3.200 1.00 0.00 C
359
+ ATOM 358 CD1 LEU A 48 2.418 6.042 -2.876 1.00 0.00 C
360
+ ATOM 359 CD2 LEU A 48 2.219 3.728 -1.927 1.00 0.00 C
361
+ ATOM 360 N GLN A 49 -1.027 2.138 -5.232 1.00 0.00 N
362
+ ATOM 361 CA GLN A 49 -2.307 2.055 -5.928 1.00 0.00 C
363
+ ATOM 362 C GLN A 49 -3.443 2.574 -5.052 1.00 0.00 C
364
+ ATOM 363 CB GLN A 49 -2.592 0.615 -6.358 1.00 0.00 C
365
+ ATOM 364 O GLN A 49 -3.592 2.151 -3.904 1.00 0.00 O
366
+ ATOM 365 CG GLN A 49 -1.576 0.057 -7.347 1.00 0.00 C
367
+ ATOM 366 CD GLN A 49 -1.862 -1.383 -7.732 1.00 0.00 C
368
+ ATOM 367 NE2 GLN A 49 -1.369 -1.794 -8.895 1.00 0.00 N
369
+ ATOM 368 OE1 GLN A 49 -2.520 -2.119 -6.990 1.00 0.00 O
370
+ ATOM 369 N ALA A 50 -4.163 3.494 -5.541 1.00 0.00 N
371
+ ATOM 370 CA ALA A 50 -5.306 4.050 -4.823 1.00 0.00 C
372
+ ATOM 371 C ALA A 50 -6.594 3.874 -5.622 1.00 0.00 C
373
+ ATOM 372 CB ALA A 50 -5.073 5.527 -4.512 1.00 0.00 C
374
+ ATOM 373 O ALA A 50 -6.587 3.971 -6.851 1.00 0.00 O
375
+ ATOM 374 N THR A 51 -7.644 3.627 -5.025 1.00 0.00 N
376
+ ATOM 375 CA THR A 51 -8.922 3.569 -5.726 1.00 0.00 C
377
+ ATOM 376 C THR A 51 -9.262 4.921 -6.346 1.00 0.00 C
378
+ ATOM 377 CB THR A 51 -10.057 3.133 -4.781 1.00 0.00 C
379
+ ATOM 378 O THR A 51 -8.894 5.966 -5.805 1.00 0.00 O
380
+ ATOM 379 CG2 THR A 51 -9.884 1.681 -4.346 1.00 0.00 C
381
+ ATOM 380 OG1 THR A 51 -10.054 3.972 -3.620 1.00 0.00 O
382
+ ATOM 381 N PRO A 52 -9.848 4.956 -7.475 1.00 0.00 N
383
+ ATOM 382 CA PRO A 52 -10.191 6.230 -8.111 1.00 0.00 C
384
+ ATOM 383 C PRO A 52 -11.251 7.009 -7.336 1.00 0.00 C
385
+ ATOM 384 CB PRO A 52 -10.718 5.808 -9.485 1.00 0.00 C
386
+ ATOM 385 O PRO A 52 -11.921 6.449 -6.466 1.00 0.00 O
387
+ ATOM 386 CG PRO A 52 -11.191 4.402 -9.297 1.00 0.00 C
388
+ ATOM 387 CD PRO A 52 -10.350 3.754 -8.234 1.00 0.00 C
389
+ ATOM 388 N ALA A 53 -11.384 8.258 -7.707 1.00 0.00 N
390
+ ATOM 389 CA ALA A 53 -12.292 9.164 -7.008 1.00 0.00 C
391
+ ATOM 390 C ALA A 53 -13.741 8.713 -7.160 1.00 0.00 C
392
+ ATOM 391 CB ALA A 53 -12.124 10.590 -7.529 1.00 0.00 C
393
+ ATOM 392 O ALA A 53 -14.576 8.983 -6.293 1.00 0.00 O
394
+ ATOM 393 N SER A 54 -14.068 7.928 -8.146 1.00 0.00 N
395
+ ATOM 394 CA SER A 54 -15.433 7.508 -8.446 1.00 0.00 C
396
+ ATOM 395 C SER A 54 -15.832 6.293 -7.614 1.00 0.00 C
397
+ ATOM 396 CB SER A 54 -15.582 7.188 -9.934 1.00 0.00 C
398
+ ATOM 397 O SER A 54 -17.015 5.961 -7.520 1.00 0.00 O
399
+ ATOM 398 OG SER A 54 -14.712 6.134 -10.311 1.00 0.00 O
400
+ ATOM 399 N SER A 55 -14.830 5.733 -7.033 1.00 0.00 N
401
+ ATOM 400 CA SER A 55 -15.068 4.525 -6.251 1.00 0.00 C
402
+ ATOM 401 C SER A 55 -15.679 4.855 -4.894 1.00 0.00 C
403
+ ATOM 402 CB SER A 55 -13.764 3.747 -6.057 1.00 0.00 C
404
+ ATOM 403 O SER A 55 -15.367 5.891 -4.302 1.00 0.00 O
405
+ ATOM 404 OG SER A 55 -13.970 2.623 -5.218 1.00 0.00 O
406
+ ATOM 405 N GLU A 56 -16.543 4.025 -4.446 1.00 0.00 N
407
+ ATOM 406 CA GLU A 56 -17.097 4.142 -3.100 1.00 0.00 C
408
+ ATOM 407 C GLU A 56 -16.067 3.755 -2.043 1.00 0.00 C
409
+ ATOM 408 CB GLU A 56 -18.349 3.273 -2.957 1.00 0.00 C
410
+ ATOM 409 O GLU A 56 -16.094 4.272 -0.925 1.00 0.00 O
411
+ ATOM 410 CG GLU A 56 -19.548 3.786 -3.741 1.00 0.00 C
412
+ ATOM 411 CD GLU A 56 -20.807 2.962 -3.522 1.00 0.00 C
413
+ ATOM 412 OE1 GLU A 56 -20.742 1.933 -2.813 1.00 0.00 O
414
+ ATOM 413 OE2 GLU A 56 -21.866 3.349 -4.065 1.00 0.00 O
415
+ ATOM 414 N LYS A 57 -15.183 2.896 -2.481 1.00 0.00 N
416
+ ATOM 415 CA LYS A 57 -14.129 2.463 -1.568 1.00 0.00 C
417
+ ATOM 416 C LYS A 57 -12.942 3.422 -1.604 1.00 0.00 C
418
+ ATOM 417 CB LYS A 57 -13.668 1.047 -1.914 1.00 0.00 C
419
+ ATOM 418 O LYS A 57 -12.583 3.934 -2.667 1.00 0.00 O
420
+ ATOM 419 CG LYS A 57 -14.750 -0.012 -1.759 1.00 0.00 C
421
+ ATOM 420 CD LYS A 57 -14.216 -1.407 -2.058 1.00 0.00 C
422
+ ATOM 421 CE LYS A 57 -15.303 -2.464 -1.922 1.00 0.00 C
423
+ ATOM 422 NZ LYS A 57 -14.788 -3.831 -2.234 1.00 0.00 N
424
+ ATOM 423 N MET A 58 -12.465 3.724 -0.569 1.00 0.00 N
425
+ ATOM 424 CA MET A 58 -11.271 4.551 -0.425 1.00 0.00 C
426
+ ATOM 425 C MET A 58 -10.106 3.734 0.121 1.00 0.00 C
427
+ ATOM 426 CB MET A 58 -11.550 5.743 0.492 1.00 0.00 C
428
+ ATOM 427 O MET A 58 -9.916 3.650 1.336 1.00 0.00 O
429
+ ATOM 428 CG MET A 58 -12.564 6.726 -0.071 1.00 0.00 C
430
+ ATOM 429 SD MET A 58 -12.903 8.119 1.074 1.00 0.00 S
431
+ ATOM 430 CE MET A 58 -14.578 7.685 1.621 1.00 0.00 C
432
+ ATOM 431 N MET A 59 -9.334 3.234 -0.810 1.00 0.00 N
433
+ ATOM 432 CA MET A 59 -8.273 2.301 -0.439 1.00 0.00 C
434
+ ATOM 433 C MET A 59 -6.934 2.740 -1.022 1.00 0.00 C
435
+ ATOM 434 CB MET A 59 -8.611 0.886 -0.909 1.00 0.00 C
436
+ ATOM 435 O MET A 59 -6.881 3.279 -2.129 1.00 0.00 O
437
+ ATOM 436 CG MET A 59 -9.858 0.306 -0.261 1.00 0.00 C
438
+ ATOM 437 SD MET A 59 -10.199 -1.413 -0.807 1.00 0.00 S
439
+ ATOM 438 CE MET A 59 -10.637 -1.116 -2.544 1.00 0.00 C
440
+ ATOM 439 N LEU A 60 -5.964 2.557 -0.265 1.00 0.00 N
441
+ ATOM 440 CA LEU A 60 -4.578 2.785 -0.660 1.00 0.00 C
442
+ ATOM 441 C LEU A 60 -3.743 1.523 -0.468 1.00 0.00 C
443
+ ATOM 442 CB LEU A 60 -3.974 3.938 0.145 1.00 0.00 C
444
+ ATOM 443 O LEU A 60 -3.641 1.005 0.646 1.00 0.00 O
445
+ ATOM 444 CG LEU A 60 -2.507 4.265 -0.135 1.00 0.00 C
446
+ ATOM 445 CD1 LEU A 60 -2.323 4.670 -1.594 1.00 0.00 C
447
+ ATOM 446 CD2 LEU A 60 -2.017 5.368 0.797 1.00 0.00 C
448
+ ATOM 447 N ARG A 61 -3.196 1.067 -1.553 1.00 0.00 N
449
+ ATOM 448 CA ARG A 61 -2.368 -0.135 -1.555 1.00 0.00 C
450
+ ATOM 449 C ARG A 61 -0.898 0.214 -1.760 1.00 0.00 C
451
+ ATOM 450 CB ARG A 61 -2.833 -1.106 -2.642 1.00 0.00 C
452
+ ATOM 451 O ARG A 61 -0.547 0.914 -2.712 1.00 0.00 O
453
+ ATOM 452 CG ARG A 61 -2.153 -2.465 -2.586 1.00 0.00 C
454
+ ATOM 453 CD ARG A 61 -2.577 -3.357 -3.744 1.00 0.00 C
455
+ ATOM 454 NE ARG A 61 -4.010 -3.637 -3.714 1.00 0.00 N
456
+ ATOM 455 NH1 ARG A 61 -4.055 -4.705 -5.761 1.00 0.00 N
457
+ ATOM 456 NH2 ARG A 61 -5.982 -4.472 -4.542 1.00 0.00 N
458
+ ATOM 457 CZ ARG A 61 -4.679 -4.271 -4.673 1.00 0.00 C
459
+ ATOM 458 N LEU A 62 -0.096 -0.218 -0.841 1.00 0.00 N
460
+ ATOM 459 CA LEU A 62 1.357 -0.162 -0.961 1.00 0.00 C
461
+ ATOM 460 C LEU A 62 1.918 -1.510 -1.401 1.00 0.00 C
462
+ ATOM 461 CB LEU A 62 1.989 0.258 0.368 1.00 0.00 C
463
+ ATOM 462 O LEU A 62 1.807 -2.500 -0.676 1.00 0.00 O
464
+ ATOM 463 CG LEU A 62 1.869 1.737 0.739 1.00 0.00 C
465
+ ATOM 464 CD1 LEU A 62 0.409 2.107 0.981 1.00 0.00 C
466
+ ATOM 465 CD2 LEU A 62 2.717 2.051 1.968 1.00 0.00 C
467
+ ATOM 466 N ILE A 63 2.502 -1.501 -2.582 1.00 0.00 N
468
+ ATOM 467 CA ILE A 63 3.048 -2.730 -3.151 1.00 0.00 C
469
+ ATOM 468 C ILE A 63 4.570 -2.720 -3.035 1.00 0.00 C
470
+ ATOM 469 CB ILE A 63 2.623 -2.907 -4.626 1.00 0.00 C
471
+ ATOM 470 O ILE A 63 5.228 -1.781 -3.489 1.00 0.00 O
472
+ ATOM 471 CG1 ILE A 63 1.095 -2.889 -4.748 1.00 0.00 C
473
+ ATOM 472 CG2 ILE A 63 3.203 -4.200 -5.203 1.00 0.00 C
474
+ ATOM 473 CD1 ILE A 63 0.590 -2.769 -6.179 1.00 0.00 C
475
+ ATOM 474 N GLY A 64 5.036 -3.679 -2.366 1.00 0.00 N
476
+ ATOM 475 CA GLY A 64 6.464 -3.797 -2.120 1.00 0.00 C
477
+ ATOM 476 C GLY A 64 7.248 -4.221 -3.348 1.00 0.00 C
478
+ ATOM 477 O GLY A 64 6.663 -4.594 -4.366 1.00 0.00 O
479
+ ATOM 478 N LYS A 65 8.534 -4.183 -3.170 1.00 0.00 N
480
+ ATOM 479 CA LYS A 65 9.464 -4.697 -4.172 1.00 0.00 C
481
+ ATOM 480 C LYS A 65 9.513 -6.223 -4.143 1.00 0.00 C
482
+ ATOM 481 CB LYS A 65 10.864 -4.123 -3.950 1.00 0.00 C
483
+ ATOM 482 O LYS A 65 9.318 -6.836 -3.091 1.00 0.00 O
484
+ ATOM 483 CG LYS A 65 10.940 -2.610 -4.079 1.00 0.00 C
485
+ ATOM 484 CD LYS A 65 12.336 -2.090 -3.759 1.00 0.00 C
486
+ ATOM 485 CE LYS A 65 12.396 -0.570 -3.823 1.00 0.00 C
487
+ ATOM 486 NZ LYS A 65 13.756 -0.055 -3.482 1.00 0.00 N
488
+ ATOM 487 N VAL A 66 9.566 -6.752 -5.267 1.00 0.00 N
489
+ ATOM 488 CA VAL A 66 9.762 -8.196 -5.357 1.00 0.00 C
490
+ ATOM 489 C VAL A 66 11.175 -8.554 -4.901 1.00 0.00 C
491
+ ATOM 490 CB VAL A 66 9.518 -8.712 -6.792 1.00 0.00 C
492
+ ATOM 491 O VAL A 66 12.147 -7.913 -5.308 1.00 0.00 O
493
+ ATOM 492 CG1 VAL A 66 9.837 -10.203 -6.891 1.00 0.00 C
494
+ ATOM 493 CG2 VAL A 66 8.076 -8.442 -7.217 1.00 0.00 C
495
+ ATOM 494 N ASP A 67 11.191 -9.470 -3.898 1.00 0.00 N
496
+ ATOM 495 CA ASP A 67 12.487 -9.968 -3.447 1.00 0.00 C
497
+ ATOM 496 C ASP A 67 13.070 -10.964 -4.447 1.00 0.00 C
498
+ ATOM 497 CB ASP A 67 12.362 -10.619 -2.068 1.00 0.00 C
499
+ ATOM 498 O ASP A 67 12.683 -12.134 -4.463 1.00 0.00 O
500
+ ATOM 499 CG ASP A 67 13.707 -10.913 -1.428 1.00 0.00 C
501
+ ATOM 500 OD1 ASP A 67 14.745 -10.810 -2.115 1.00 0.00 O
502
+ ATOM 501 OD2 ASP A 67 13.728 -11.255 -0.225 1.00 0.00 O
503
+ ATOM 502 N GLU A 68 13.947 -10.486 -5.335 1.00 0.00 N
504
+ ATOM 503 CA GLU A 68 14.493 -11.292 -6.422 1.00 0.00 C
505
+ ATOM 504 C GLU A 68 15.301 -12.470 -5.885 1.00 0.00 C
506
+ ATOM 505 CB GLU A 68 15.363 -10.434 -7.344 1.00 0.00 C
507
+ ATOM 506 O GLU A 68 15.480 -13.474 -6.576 1.00 0.00 O
508
+ ATOM 507 CG GLU A 68 14.592 -9.356 -8.092 1.00 0.00 C
509
+ ATOM 508 CD GLU A 68 13.691 -9.912 -9.184 1.00 0.00 C
510
+ ATOM 509 OE1 GLU A 68 14.039 -10.953 -9.786 1.00 0.00 O
511
+ ATOM 510 OE2 GLU A 68 12.630 -9.299 -9.439 1.00 0.00 O
512
+ ATOM 511 N SER A 69 15.824 -12.324 -4.683 1.00 0.00 N
513
+ ATOM 512 CA SER A 69 16.628 -13.404 -4.120 1.00 0.00 C
514
+ ATOM 513 C SER A 69 15.773 -14.633 -3.825 1.00 0.00 C
515
+ ATOM 514 CB SER A 69 17.328 -12.942 -2.841 1.00 0.00 C
516
+ ATOM 515 O SER A 69 16.296 -15.741 -3.691 1.00 0.00 O
517
+ ATOM 516 OG SER A 69 16.392 -12.761 -1.792 1.00 0.00 O
518
+ ATOM 517 N LYS A 70 14.514 -14.439 -3.778 1.00 0.00 N
519
+ ATOM 518 CA LYS A 70 13.624 -15.545 -3.438 1.00 0.00 C
520
+ ATOM 519 C LYS A 70 13.099 -16.234 -4.695 1.00 0.00 C
521
+ ATOM 520 CB LYS A 70 12.455 -15.053 -2.583 1.00 0.00 C
522
+ ATOM 521 O LYS A 70 12.214 -17.089 -4.618 1.00 0.00 O
523
+ ATOM 522 CG LYS A 70 12.849 -14.655 -1.168 1.00 0.00 C
524
+ ATOM 523 CD LYS A 70 11.625 -14.425 -0.292 1.00 0.00 C
525
+ ATOM 524 CE LYS A 70 12.015 -14.127 1.149 1.00 0.00 C
526
+ ATOM 525 NZ LYS A 70 10.823 -13.820 1.994 1.00 0.00 N
527
+ ATOM 526 N LYS A 71 13.618 -15.778 -5.751 1.00 0.00 N
528
+ ATOM 527 CA LYS A 71 13.272 -16.478 -6.985 1.00 0.00 C
529
+ ATOM 528 C LYS A 71 13.803 -17.908 -6.974 1.00 0.00 C
530
+ ATOM 529 CB LYS A 71 13.819 -15.726 -8.199 1.00 0.00 C
531
+ ATOM 530 O LYS A 71 14.950 -18.147 -6.588 1.00 0.00 O
532
+ ATOM 531 CG LYS A 71 13.056 -14.452 -8.533 1.00 0.00 C
533
+ ATOM 532 CD LYS A 71 13.591 -13.795 -9.799 1.00 0.00 C
534
+ ATOM 533 CE LYS A 71 12.839 -12.512 -10.125 1.00 0.00 C
535
+ ATOM 534 NZ LYS A 71 13.407 -11.827 -11.325 1.00 0.00 N
536
+ ATOM 535 N ARG A 72 12.954 -18.759 -7.125 1.00 0.00 N
537
+ ATOM 536 CA ARG A 72 13.336 -20.167 -7.164 1.00 0.00 C
538
+ ATOM 537 C ARG A 72 12.816 -20.841 -8.429 1.00 0.00 C
539
+ ATOM 538 CB ARG A 72 12.814 -20.900 -5.926 1.00 0.00 C
540
+ ATOM 539 O ARG A 72 12.027 -20.254 -9.172 1.00 0.00 O
541
+ ATOM 540 CG ARG A 72 11.298 -20.907 -5.809 1.00 0.00 C
542
+ ATOM 541 CD ARG A 72 10.834 -21.626 -4.549 1.00 0.00 C
543
+ ATOM 542 NE ARG A 72 9.377 -21.678 -4.464 1.00 0.00 N
544
+ ATOM 543 NH1 ARG A 72 9.328 -22.854 -2.477 1.00 0.00 N
545
+ ATOM 544 NH2 ARG A 72 7.371 -22.249 -3.504 1.00 0.00 N
546
+ ATOM 545 CZ ARG A 72 8.695 -22.260 -3.482 1.00 0.00 C
547
+ ATOM 546 N LYS A 73 13.331 -21.961 -8.770 1.00 0.00 N
548
+ ATOM 547 CA LYS A 73 12.824 -22.802 -9.852 1.00 0.00 C
549
+ ATOM 548 C LYS A 73 11.959 -23.935 -9.308 1.00 0.00 C
550
+ ATOM 549 CB LYS A 73 13.981 -23.374 -10.674 1.00 0.00 C
551
+ ATOM 550 O LYS A 73 12.286 -24.536 -8.282 1.00 0.00 O
552
+ ATOM 551 CG LYS A 73 14.720 -22.338 -11.507 1.00 0.00 C
553
+ ATOM 552 CD LYS A 73 15.781 -22.983 -12.389 1.00 0.00 C
554
+ ATOM 553 CE LYS A 73 16.519 -21.947 -13.225 1.00 0.00 C
555
+ ATOM 554 NZ LYS A 73 17.601 -22.568 -14.048 1.00 0.00 N
556
+ ATOM 555 N ASP A 74 10.758 -23.927 -9.735 1.00 0.00 N
557
+ ATOM 556 CA ASP A 74 9.945 -25.073 -9.341 1.00 0.00 C
558
+ ATOM 557 C ASP A 74 10.478 -26.363 -9.959 1.00 0.00 C
559
+ ATOM 558 CB ASP A 74 8.484 -24.860 -9.745 1.00 0.00 C
560
+ ATOM 559 O ASP A 74 11.537 -26.365 -10.590 1.00 0.00 O
561
+ ATOM 560 CG ASP A 74 8.290 -24.792 -11.250 1.00 0.00 C
562
+ ATOM 561 OD1 ASP A 74 9.205 -25.192 -12.003 1.00 0.00 O
563
+ ATOM 562 OD2 ASP A 74 7.213 -24.331 -11.687 1.00 0.00 O
564
+ ATOM 563 N ASN A 75 9.903 -27.576 -9.697 1.00 0.00 N
565
+ ATOM 564 CA ASN A 75 10.337 -28.912 -10.092 1.00 0.00 C
566
+ ATOM 565 C ASN A 75 10.363 -29.068 -11.609 1.00 0.00 C
567
+ ATOM 566 CB ASN A 75 9.435 -29.976 -9.463 1.00 0.00 C
568
+ ATOM 567 O ASN A 75 11.037 -29.955 -12.135 1.00 0.00 O
569
+ ATOM 568 CG ASN A 75 9.626 -30.095 -7.964 1.00 0.00 C
570
+ ATOM 569 ND2 ASN A 75 8.650 -30.685 -7.286 1.00 0.00 N
571
+ ATOM 570 OD1 ASN A 75 10.645 -29.659 -7.420 1.00 0.00 O
572
+ ATOM 571 N GLU A 76 9.585 -28.149 -12.254 1.00 0.00 N
573
+ ATOM 572 CA GLU A 76 9.567 -28.217 -13.712 1.00 0.00 C
574
+ ATOM 573 C GLU A 76 10.591 -27.263 -14.321 1.00 0.00 C
575
+ ATOM 574 CB GLU A 76 8.169 -27.900 -14.249 1.00 0.00 C
576
+ ATOM 575 O GLU A 76 10.693 -27.153 -15.545 1.00 0.00 O
577
+ ATOM 576 CG GLU A 76 7.112 -28.920 -13.850 1.00 0.00 C
578
+ ATOM 577 CD GLU A 76 5.729 -28.592 -14.389 1.00 0.00 C
579
+ ATOM 578 OE1 GLU A 76 5.568 -27.542 -15.051 1.00 0.00 O
580
+ ATOM 579 OE2 GLU A 76 4.797 -29.391 -14.146 1.00 0.00 O
581
+ ATOM 580 N GLY A 77 11.365 -26.629 -13.443 1.00 0.00 N
582
+ ATOM 581 CA GLY A 77 12.361 -25.679 -13.910 1.00 0.00 C
583
+ ATOM 582 C GLY A 77 11.794 -24.293 -14.158 1.00 0.00 C
584
+ ATOM 583 O GLY A 77 12.486 -23.419 -14.684 1.00 0.00 O
585
+ ATOM 584 N ASN A 78 10.465 -24.081 -13.873 1.00 0.00 N
586
+ ATOM 585 CA ASN A 78 9.894 -22.754 -14.082 1.00 0.00 C
587
+ ATOM 586 C ASN A 78 10.217 -21.816 -12.923 1.00 0.00 C
588
+ ATOM 587 CB ASN A 78 8.381 -22.847 -14.285 1.00 0.00 C
589
+ ATOM 588 O ASN A 78 10.220 -22.233 -11.763 1.00 0.00 O
590
+ ATOM 589 CG ASN A 78 8.003 -23.685 -15.490 1.00 0.00 C
591
+ ATOM 590 ND2 ASN A 78 6.999 -24.540 -15.327 1.00 0.00 N
592
+ ATOM 591 OD1 ASN A 78 8.609 -23.566 -16.559 1.00 0.00 O
593
+ ATOM 592 N GLU A 79 10.597 -20.630 -13.217 1.00 0.00 N
594
+ ATOM 593 CA GLU A 79 10.881 -19.591 -12.230 1.00 0.00 C
595
+ ATOM 594 C GLU A 79 9.615 -19.180 -11.482 1.00 0.00 C
596
+ ATOM 595 CB GLU A 79 11.515 -18.371 -12.902 1.00 0.00 C
597
+ ATOM 596 O GLU A 79 8.592 -18.879 -12.101 1.00 0.00 O
598
+ ATOM 597 CG GLU A 79 12.215 -17.430 -11.932 1.00 0.00 C
599
+ ATOM 598 CD GLU A 79 12.902 -16.261 -12.622 1.00 0.00 C
600
+ ATOM 599 OE1 GLU A 79 12.842 -16.171 -13.868 1.00 0.00 O
601
+ ATOM 600 OE2 GLU A 79 13.505 -15.429 -11.908 1.00 0.00 O
602
+ ATOM 601 N VAL A 80 9.637 -19.391 -10.208 1.00 0.00 N
603
+ ATOM 602 CA VAL A 80 8.562 -18.906 -9.351 1.00 0.00 C
604
+ ATOM 603 C VAL A 80 8.993 -17.611 -8.664 1.00 0.00 C
605
+ ATOM 604 CB VAL A 80 8.158 -19.959 -8.296 1.00 0.00 C
606
+ ATOM 605 O VAL A 80 9.952 -17.601 -7.889 1.00 0.00 O
607
+ ATOM 606 CG1 VAL A 80 7.021 -19.437 -7.418 1.00 0.00 C
608
+ ATOM 607 CG2 VAL A 80 7.754 -21.267 -8.976 1.00 0.00 C
609
+ ATOM 608 N VAL A 81 8.421 -16.467 -9.112 1.00 0.00 N
610
+ ATOM 609 CA VAL A 81 8.721 -15.157 -8.545 1.00 0.00 C
611
+ ATOM 610 C VAL A 81 7.871 -14.926 -7.298 1.00 0.00 C
612
+ ATOM 611 CB VAL A 81 8.483 -14.025 -9.569 1.00 0.00 C
613
+ ATOM 612 O VAL A 81 6.650 -15.100 -7.330 1.00 0.00 O
614
+ ATOM 613 CG1 VAL A 81 8.888 -12.674 -8.985 1.00 0.00 C
615
+ ATOM 614 CG2 VAL A 81 9.250 -14.306 -10.860 1.00 0.00 C
616
+ ATOM 615 N PRO A 82 8.471 -14.616 -6.184 1.00 0.00 N
617
+ ATOM 616 CA PRO A 82 7.655 -14.336 -5.000 1.00 0.00 C
618
+ ATOM 617 C PRO A 82 6.716 -13.148 -5.199 1.00 0.00 C
619
+ ATOM 618 CB PRO A 82 8.695 -14.035 -3.918 1.00 0.00 C
620
+ ATOM 619 O PRO A 82 7.035 -12.223 -5.951 1.00 0.00 O
621
+ ATOM 620 CG PRO A 82 9.914 -13.607 -4.668 1.00 0.00 C
622
+ ATOM 621 CD PRO A 82 9.871 -14.220 -6.038 1.00 0.00 C
623
+ ATOM 622 N LYS A 83 5.591 -13.299 -4.750 1.00 0.00 N
624
+ ATOM 623 CA LYS A 83 4.637 -12.194 -4.773 1.00 0.00 C
625
+ ATOM 624 C LYS A 83 5.100 -11.050 -3.877 1.00 0.00 C
626
+ ATOM 625 CB LYS A 83 3.251 -12.672 -4.340 1.00 0.00 C
627
+ ATOM 626 O LYS A 83 5.581 -11.280 -2.765 1.00 0.00 O
628
+ ATOM 627 CG LYS A 83 2.607 -13.661 -5.301 1.00 0.00 C
629
+ ATOM 628 CD LYS A 83 1.209 -14.055 -4.844 1.00 0.00 C
630
+ ATOM 629 CE LYS A 83 0.579 -15.073 -5.785 1.00 0.00 C
631
+ ATOM 630 NZ LYS A 83 -0.784 -15.478 -5.330 1.00 0.00 N
632
+ ATOM 631 N PRO A 84 5.061 -9.841 -4.388 1.00 0.00 N
633
+ ATOM 632 CA PRO A 84 5.425 -8.718 -3.523 1.00 0.00 C
634
+ ATOM 633 C PRO A 84 4.502 -8.579 -2.314 1.00 0.00 C
635
+ ATOM 634 CB PRO A 84 5.300 -7.505 -4.448 1.00 0.00 C
636
+ ATOM 635 O PRO A 84 3.341 -8.995 -2.369 1.00 0.00 O
637
+ ATOM 636 CG PRO A 84 4.266 -7.897 -5.454 1.00 0.00 C
638
+ ATOM 637 CD PRO A 84 4.374 -9.374 -5.697 1.00 0.00 C
639
+ ATOM 638 N GLN A 85 5.077 -8.120 -1.265 1.00 0.00 N
640
+ ATOM 639 CA GLN A 85 4.258 -7.775 -0.107 1.00 0.00 C
641
+ ATOM 640 C GLN A 85 3.294 -6.639 -0.436 1.00 0.00 C
642
+ ATOM 641 CB GLN A 85 5.141 -7.388 1.079 1.00 0.00 C
643
+ ATOM 642 O GLN A 85 3.660 -5.685 -1.127 1.00 0.00 O
644
+ ATOM 643 CG GLN A 85 5.912 -8.556 1.678 1.00 0.00 C
645
+ ATOM 644 CD GLN A 85 6.758 -8.152 2.872 1.00 0.00 C
646
+ ATOM 645 NE2 GLN A 85 7.198 -9.136 3.648 1.00 0.00 N
647
+ ATOM 646 OE1 GLN A 85 7.013 -6.964 3.094 1.00 0.00 O
648
+ ATOM 647 N ARG A 86 2.038 -6.817 0.098 1.00 0.00 N
649
+ ATOM 648 CA ARG A 86 1.021 -5.789 -0.100 1.00 0.00 C
650
+ ATOM 649 C ARG A 86 0.453 -5.316 1.233 1.00 0.00 C
651
+ ATOM 650 CB ARG A 86 -0.105 -6.312 -0.994 1.00 0.00 C
652
+ ATOM 651 O ARG A 86 0.192 -6.126 2.125 1.00 0.00 O
653
+ ATOM 652 CG ARG A 86 0.345 -6.689 -2.396 1.00 0.00 C
654
+ ATOM 653 CD ARG A 86 -0.800 -7.256 -3.223 1.00 0.00 C
655
+ ATOM 654 NE ARG A 86 -0.345 -7.711 -4.534 1.00 0.00 N
656
+ ATOM 655 NH1 ARG A 86 -2.388 -8.582 -5.171 1.00 0.00 N
657
+ ATOM 656 NH2 ARG A 86 -0.594 -8.699 -6.593 1.00 0.00 N
658
+ ATOM 657 CZ ARG A 86 -1.110 -8.329 -5.429 1.00 0.00 C
659
+ ATOM 658 N HIS A 87 0.362 -4.020 1.343 1.00 0.00 N
660
+ ATOM 659 CA HIS A 87 -0.261 -3.377 2.494 1.00 0.00 C
661
+ ATOM 660 C HIS A 87 -1.460 -2.534 2.074 1.00 0.00 C
662
+ ATOM 661 CB HIS A 87 0.756 -2.510 3.239 1.00 0.00 C
663
+ ATOM 662 O HIS A 87 -1.318 -1.594 1.288 1.00 0.00 O
664
+ ATOM 663 CG HIS A 87 2.070 -3.187 3.466 1.00 0.00 C
665
+ ATOM 664 CD2 HIS A 87 3.173 -3.272 2.686 1.00 0.00 C
666
+ ATOM 665 ND1 HIS A 87 2.357 -3.888 4.618 1.00 0.00 N
667
+ ATOM 666 CE1 HIS A 87 3.584 -4.375 4.536 1.00 0.00 C
668
+ ATOM 667 NE2 HIS A 87 4.101 -4.016 3.373 1.00 0.00 N
669
+ ATOM 668 N MET A 88 -2.557 -2.914 2.565 1.00 0.00 N
670
+ ATOM 669 CA MET A 88 -3.783 -2.242 2.145 1.00 0.00 C
671
+ ATOM 670 C MET A 88 -4.392 -1.451 3.297 1.00 0.00 C
672
+ ATOM 671 CB MET A 88 -4.798 -3.257 1.614 1.00 0.00 C
673
+ ATOM 672 O MET A 88 -4.700 -2.014 4.349 1.00 0.00 O
674
+ ATOM 673 CG MET A 88 -5.981 -2.624 0.900 1.00 0.00 C
675
+ ATOM 674 SD MET A 88 -7.047 -3.866 0.070 1.00 0.00 S
676
+ ATOM 675 CE MET A 88 -7.629 -4.802 1.511 1.00 0.00 C
677
+ ATOM 676 N PHE A 89 -4.588 -0.209 3.055 1.00 0.00 N
678
+ ATOM 677 CA PHE A 89 -5.226 0.689 4.011 1.00 0.00 C
679
+ ATOM 678 C PHE A 89 -6.531 1.240 3.448 1.00 0.00 C
680
+ ATOM 679 CB PHE A 89 -4.285 1.842 4.378 1.00 0.00 C
681
+ ATOM 680 O PHE A 89 -6.603 1.596 2.270 1.00 0.00 O
682
+ ATOM 681 CG PHE A 89 -2.999 1.393 5.020 1.00 0.00 C
683
+ ATOM 682 CD1 PHE A 89 -2.905 1.255 6.399 1.00 0.00 C
684
+ ATOM 683 CD2 PHE A 89 -1.884 1.110 4.241 1.00 0.00 C
685
+ ATOM 684 CE1 PHE A 89 -1.716 0.840 6.995 1.00 0.00 C
686
+ ATOM 685 CE2 PHE A 89 -0.692 0.696 4.830 1.00 0.00 C
687
+ ATOM 686 CZ PHE A 89 -0.610 0.563 6.207 1.00 0.00 C
688
+ ATOM 687 N SER A 90 -7.549 1.243 4.299 1.00 0.00 N
689
+ ATOM 688 CA SER A 90 -8.818 1.879 3.962 1.00 0.00 C
690
+ ATOM 689 C SER A 90 -9.008 3.179 4.737 1.00 0.00 C
691
+ ATOM 690 CB SER A 90 -9.984 0.932 4.246 1.00 0.00 C
692
+ ATOM 691 O SER A 90 -8.516 3.316 5.859 1.00 0.00 O
693
+ ATOM 692 OG SER A 90 -9.793 -0.312 3.594 1.00 0.00 O
694
+ ATOM 693 N PHE A 91 -9.718 4.082 4.090 1.00 0.00 N
695
+ ATOM 694 CA PHE A 91 -9.959 5.402 4.660 1.00 0.00 C
696
+ ATOM 695 C PHE A 91 -11.443 5.744 4.628 1.00 0.00 C
697
+ ATOM 696 CB PHE A 91 -9.159 6.469 3.907 1.00 0.00 C
698
+ ATOM 697 O PHE A 91 -12.199 5.181 3.832 1.00 0.00 O
699
+ ATOM 698 CG PHE A 91 -7.669 6.269 3.971 1.00 0.00 C
700
+ ATOM 699 CD1 PHE A 91 -6.889 7.017 4.846 1.00 0.00 C
701
+ ATOM 700 CD2 PHE A 91 -7.046 5.331 3.157 1.00 0.00 C
702
+ ATOM 701 CE1 PHE A 91 -5.510 6.833 4.907 1.00 0.00 C
703
+ ATOM 702 CE2 PHE A 91 -5.668 5.142 3.213 1.00 0.00 C
704
+ ATOM 703 CZ PHE A 91 -4.902 5.895 4.089 1.00 0.00 C
705
+ ATOM 704 N ASN A 92 -11.801 6.683 5.565 1.00 0.00 N
706
+ ATOM 705 CA ASN A 92 -13.155 7.226 5.566 1.00 0.00 C
707
+ ATOM 706 C ASN A 92 -13.185 8.659 5.044 1.00 0.00 C
708
+ ATOM 707 CB ASN A 92 -13.758 7.160 6.972 1.00 0.00 C
709
+ ATOM 708 O ASN A 92 -14.239 9.299 5.032 1.00 0.00 O
710
+ ATOM 709 CG ASN A 92 -13.942 5.737 7.461 1.00 0.00 C
711
+ ATOM 710 ND2 ASN A 92 -13.842 5.544 8.771 1.00 0.00 N
712
+ ATOM 711 OD1 ASN A 92 -14.172 4.820 6.669 1.00 0.00 O
713
+ ATOM 712 N ASN A 93 -12.057 9.219 4.768 1.00 0.00 N
714
+ ATOM 713 CA ASN A 93 -11.876 10.579 4.272 1.00 0.00 C
715
+ ATOM 714 C ASN A 93 -10.943 10.616 3.065 1.00 0.00 C
716
+ ATOM 715 CB ASN A 93 -11.345 11.489 5.382 1.00 0.00 C
717
+ ATOM 716 O ASN A 93 -9.761 10.284 3.178 1.00 0.00 O
718
+ ATOM 717 CG ASN A 93 -11.271 12.943 4.959 1.00 0.00 C
719
+ ATOM 718 ND2 ASN A 93 -11.900 13.818 5.735 1.00 0.00 N
720
+ ATOM 719 OD1 ASN A 93 -10.656 13.277 3.943 1.00 0.00 O
721
+ ATOM 720 N ARG A 94 -11.435 11.011 1.947 1.00 0.00 N
722
+ ATOM 721 CA ARG A 94 -10.693 10.990 0.691 1.00 0.00 C
723
+ ATOM 722 C ARG A 94 -9.523 11.968 0.732 1.00 0.00 C
724
+ ATOM 723 CB ARG A 94 -11.614 11.324 -0.484 1.00 0.00 C
725
+ ATOM 724 O ARG A 94 -8.451 11.684 0.192 1.00 0.00 O
726
+ ATOM 725 CG ARG A 94 -10.908 11.354 -1.831 1.00 0.00 C
727
+ ATOM 726 CD ARG A 94 -10.344 9.991 -2.203 1.00 0.00 C
728
+ ATOM 727 NE ARG A 94 -11.202 9.296 -3.159 1.00 0.00 N
729
+ ATOM 728 NH1 ARG A 94 -10.227 7.225 -2.842 1.00 0.00 N
730
+ ATOM 729 NH2 ARG A 94 -11.958 7.468 -4.326 1.00 0.00 N
731
+ ATOM 730 CZ ARG A 94 -11.127 7.999 -3.440 1.00 0.00 C
732
+ ATOM 731 N THR A 95 -9.823 13.103 1.291 1.00 0.00 N
733
+ ATOM 732 CA THR A 95 -8.778 14.116 1.381 1.00 0.00 C
734
+ ATOM 733 C THR A 95 -7.577 13.586 2.159 1.00 0.00 C
735
+ ATOM 734 CB THR A 95 -9.301 15.400 2.051 1.00 0.00 C
736
+ ATOM 735 O THR A 95 -6.430 13.809 1.768 1.00 0.00 O
737
+ ATOM 736 CG2 THR A 95 -8.200 16.450 2.164 1.00 0.00 C
738
+ ATOM 737 OG1 THR A 95 -10.377 15.935 1.271 1.00 0.00 O
739
+ ATOM 738 N VAL A 96 -7.836 12.918 3.274 1.00 0.00 N
740
+ ATOM 739 CA VAL A 96 -6.766 12.337 4.079 1.00 0.00 C
741
+ ATOM 740 C VAL A 96 -6.002 11.303 3.255 1.00 0.00 C
742
+ ATOM 741 CB VAL A 96 -7.314 11.691 5.370 1.00 0.00 C
743
+ ATOM 742 O VAL A 96 -4.769 11.312 3.225 1.00 0.00 O
744
+ ATOM 743 CG1 VAL A 96 -6.214 10.921 6.098 1.00 0.00 C
745
+ ATOM 744 CG2 VAL A 96 -7.921 12.754 6.283 1.00 0.00 C
746
+ ATOM 745 N MET A 97 -6.752 10.405 2.548 1.00 0.00 N
747
+ ATOM 746 CA MET A 97 -6.120 9.376 1.728 1.00 0.00 C
748
+ ATOM 747 C MET A 97 -5.238 10.002 0.653 1.00 0.00 C
749
+ ATOM 748 CB MET A 97 -7.177 8.480 1.080 1.00 0.00 C
750
+ ATOM 749 O MET A 97 -4.087 9.598 0.475 1.00 0.00 O
751
+ ATOM 750 CG MET A 97 -6.597 7.317 0.293 1.00 0.00 C
752
+ ATOM 751 SD MET A 97 -7.861 6.448 -0.714 1.00 0.00 S
753
+ ATOM 752 CE MET A 97 -8.114 7.669 -2.032 1.00 0.00 C
754
+ ATOM 753 N ASP A 98 -5.736 11.053 -0.033 1.00 0.00 N
755
+ ATOM 754 CA ASP A 98 -5.001 11.691 -1.120 1.00 0.00 C
756
+ ATOM 755 C ASP A 98 -3.749 12.395 -0.600 1.00 0.00 C
757
+ ATOM 756 CB ASP A 98 -5.896 12.689 -1.859 1.00 0.00 C
758
+ ATOM 757 O ASP A 98 -2.704 12.376 -1.253 1.00 0.00 O
759
+ ATOM 758 CG ASP A 98 -6.958 12.015 -2.710 1.00 0.00 C
760
+ ATOM 759 OD1 ASP A 98 -6.825 10.809 -3.011 1.00 0.00 O
761
+ ATOM 760 OD2 ASP A 98 -7.935 12.698 -3.087 1.00 0.00 O
762
+ ATOM 761 N ASN A 99 -3.863 13.020 0.554 1.00 0.00 N
763
+ ATOM 762 CA ASN A 99 -2.711 13.698 1.141 1.00 0.00 C
764
+ ATOM 763 C ASN A 99 -1.617 12.709 1.530 1.00 0.00 C
765
+ ATOM 764 CB ASN A 99 -3.137 14.524 2.357 1.00 0.00 C
766
+ ATOM 765 O ASN A 99 -0.434 12.961 1.294 1.00 0.00 O
767
+ ATOM 766 CG ASN A 99 -3.828 15.817 1.971 1.00 0.00 C
768
+ ATOM 767 ND2 ASN A 99 -4.595 16.378 2.898 1.00 0.00 N
769
+ ATOM 768 OD1 ASN A 99 -3.672 16.308 0.850 1.00 0.00 O
770
+ ATOM 769 N ILE A 100 -1.983 11.602 2.131 1.00 0.00 N
771
+ ATOM 770 CA ILE A 100 -1.037 10.562 2.520 1.00 0.00 C
772
+ ATOM 771 C ILE A 100 -0.383 9.966 1.276 1.00 0.00 C
773
+ ATOM 772 CB ILE A 100 -1.725 9.454 3.348 1.00 0.00 C
774
+ ATOM 773 O ILE A 100 0.835 9.780 1.236 1.00 0.00 O
775
+ ATOM 774 CG1 ILE A 100 -2.115 9.985 4.732 1.00 0.00 C
776
+ ATOM 775 CG2 ILE A 100 -0.816 8.228 3.468 1.00 0.00 C
777
+ ATOM 776 CD1 ILE A 100 -0.927 10.298 5.632 1.00 0.00 C
778
+ ATOM 777 N LYS A 101 -1.186 9.702 0.274 1.00 0.00 N
779
+ ATOM 778 CA LYS A 101 -0.666 9.159 -0.977 1.00 0.00 C
780
+ ATOM 779 C LYS A 101 0.383 10.084 -1.585 1.00 0.00 C
781
+ ATOM 780 CB LYS A 101 -1.801 8.926 -1.976 1.00 0.00 C
782
+ ATOM 781 O LYS A 101 1.437 9.629 -2.034 1.00 0.00 O
783
+ ATOM 782 CG LYS A 101 -1.345 8.345 -3.307 1.00 0.00 C
784
+ ATOM 783 CD LYS A 101 -2.464 8.371 -4.340 1.00 0.00 C
785
+ ATOM 784 CE LYS A 101 -1.953 8.008 -5.728 1.00 0.00 C
786
+ ATOM 785 NZ LYS A 101 -2.917 8.409 -6.795 1.00 0.00 N
787
+ ATOM 786 N MET A 102 0.078 11.363 -1.612 1.00 0.00 N
788
+ ATOM 787 CA MET A 102 0.980 12.352 -2.194 1.00 0.00 C
789
+ ATOM 788 C MET A 102 2.305 12.388 -1.439 1.00 0.00 C
790
+ ATOM 789 CB MET A 102 0.336 13.739 -2.188 1.00 0.00 C
791
+ ATOM 790 O MET A 102 3.372 12.441 -2.052 1.00 0.00 O
792
+ ATOM 791 CG MET A 102 1.154 14.799 -2.908 1.00 0.00 C
793
+ ATOM 792 SD MET A 102 0.311 16.427 -2.954 1.00 0.00 S
794
+ ATOM 793 CE MET A 102 0.351 16.859 -1.193 1.00 0.00 C
795
+ ATOM 794 N THR A 103 2.270 12.370 -0.144 1.00 0.00 N
796
+ ATOM 795 CA THR A 103 3.478 12.366 0.674 1.00 0.00 C
797
+ ATOM 796 C THR A 103 4.289 11.096 0.435 1.00 0.00 C
798
+ ATOM 797 CB THR A 103 3.138 12.486 2.171 1.00 0.00 C
799
+ ATOM 798 O THR A 103 5.510 11.155 0.273 1.00 0.00 O
800
+ ATOM 799 CG2 THR A 103 4.403 12.529 3.021 1.00 0.00 C
801
+ ATOM 800 OG1 THR A 103 2.388 13.687 2.391 1.00 0.00 O
802
+ ATOM 801 N LEU A 104 3.626 9.966 0.385 1.00 0.00 N
803
+ ATOM 802 CA LEU A 104 4.298 8.693 0.151 1.00 0.00 C
804
+ ATOM 803 C LEU A 104 4.947 8.666 -1.229 1.00 0.00 C
805
+ ATOM 804 CB LEU A 104 3.308 7.532 0.287 1.00 0.00 C
806
+ ATOM 805 O LEU A 104 6.065 8.169 -1.383 1.00 0.00 O
807
+ ATOM 806 CG LEU A 104 2.802 7.235 1.699 1.00 0.00 C
808
+ ATOM 807 CD1 LEU A 104 1.751 6.129 1.663 1.00 0.00 C
809
+ ATOM 808 CD2 LEU A 104 3.959 6.851 2.614 1.00 0.00 C
810
+ ATOM 809 N GLN A 105 4.226 9.213 -2.207 1.00 0.00 N
811
+ ATOM 810 CA GLN A 105 4.771 9.241 -3.560 1.00 0.00 C
812
+ ATOM 811 C GLN A 105 6.083 10.019 -3.610 1.00 0.00 C
813
+ ATOM 812 CB GLN A 105 3.760 9.852 -4.533 1.00 0.00 C
814
+ ATOM 813 O GLN A 105 7.034 9.600 -4.273 1.00 0.00 O
815
+ ATOM 814 CG GLN A 105 2.651 8.896 -4.950 1.00 0.00 C
816
+ ATOM 815 CD GLN A 105 1.592 9.563 -5.806 1.00 0.00 C
817
+ ATOM 816 NE2 GLN A 105 0.993 8.797 -6.713 1.00 0.00 N
818
+ ATOM 817 OE1 GLN A 105 1.313 10.757 -5.655 1.00 0.00 O
819
+ ATOM 818 N GLN A 106 6.097 11.102 -2.926 1.00 0.00 N
820
+ ATOM 819 CA GLN A 106 7.300 11.928 -2.895 1.00 0.00 C
821
+ ATOM 820 C GLN A 106 8.457 11.190 -2.227 1.00 0.00 C
822
+ ATOM 821 CB GLN A 106 7.029 13.246 -2.169 1.00 0.00 C
823
+ ATOM 822 O GLN A 106 9.586 11.218 -2.722 1.00 0.00 O
824
+ ATOM 823 CG GLN A 106 6.142 14.207 -2.948 1.00 0.00 C
825
+ ATOM 824 CD GLN A 106 5.801 15.459 -2.163 1.00 0.00 C
826
+ ATOM 825 NE2 GLN A 106 5.134 16.405 -2.815 1.00 0.00 N
827
+ ATOM 826 OE1 GLN A 106 6.134 15.575 -0.979 1.00 0.00 O
828
+ ATOM 827 N ILE A 107 8.177 10.499 -1.172 1.00 0.00 N
829
+ ATOM 828 CA ILE A 107 9.209 9.812 -0.404 1.00 0.00 C
830
+ ATOM 829 C ILE A 107 9.705 8.593 -1.179 1.00 0.00 C
831
+ ATOM 830 CB ILE A 107 8.689 9.387 0.988 1.00 0.00 C
832
+ ATOM 831 O ILE A 107 10.913 8.371 -1.292 1.00 0.00 O
833
+ ATOM 832 CG1 ILE A 107 8.378 10.621 1.842 1.00 0.00 C
834
+ ATOM 833 CG2 ILE A 107 9.703 8.478 1.689 1.00 0.00 C
835
+ ATOM 834 CD1 ILE A 107 7.592 10.316 3.110 1.00 0.00 C
836
+ ATOM 835 N ILE A 108 8.800 7.842 -1.732 1.00 0.00 N
837
+ ATOM 836 CA ILE A 108 9.147 6.615 -2.439 1.00 0.00 C
838
+ ATOM 837 C ILE A 108 9.935 6.952 -3.703 1.00 0.00 C
839
+ ATOM 838 CB ILE A 108 7.888 5.794 -2.796 1.00 0.00 C
840
+ ATOM 839 O ILE A 108 10.868 6.234 -4.070 1.00 0.00 O
841
+ ATOM 840 CG1 ILE A 108 7.252 5.211 -1.528 1.00 0.00 C
842
+ ATOM 841 CG2 ILE A 108 8.231 4.685 -3.796 1.00 0.00 C
843
+ ATOM 842 CD1 ILE A 108 5.805 4.774 -1.706 1.00 0.00 C
844
+ ATOM 843 N SER A 109 9.575 8.050 -4.359 1.00 0.00 N
845
+ ATOM 844 CA SER A 109 10.296 8.471 -5.556 1.00 0.00 C
846
+ ATOM 845 C SER A 109 11.758 8.773 -5.244 1.00 0.00 C
847
+ ATOM 846 CB SER A 109 9.634 9.702 -6.176 1.00 0.00 C
848
+ ATOM 847 O SER A 109 12.643 8.478 -6.049 1.00 0.00 O
849
+ ATOM 848 OG SER A 109 10.331 10.116 -7.338 1.00 0.00 O
850
+ ATOM 849 N ARG A 110 12.028 9.308 -4.163 1.00 0.00 N
851
+ ATOM 850 CA ARG A 110 13.404 9.598 -3.771 1.00 0.00 C
852
+ ATOM 851 C ARG A 110 14.214 8.314 -3.628 1.00 0.00 C
853
+ ATOM 852 CB ARG A 110 13.434 10.385 -2.459 1.00 0.00 C
854
+ ATOM 853 O ARG A 110 15.391 8.273 -3.992 1.00 0.00 O
855
+ ATOM 854 CG ARG A 110 12.919 11.810 -2.582 1.00 0.00 C
856
+ ATOM 855 CD ARG A 110 12.973 12.547 -1.252 1.00 0.00 C
857
+ ATOM 856 NE ARG A 110 12.155 13.757 -1.272 1.00 0.00 N
858
+ ATOM 857 NH1 ARG A 110 12.286 14.133 1.003 1.00 0.00 N
859
+ ATOM 858 NH2 ARG A 110 11.097 15.565 -0.334 1.00 0.00 N
860
+ ATOM 859 CZ ARG A 110 11.848 14.482 -0.201 1.00 0.00 C
861
+ ATOM 860 N TYR A 111 13.587 7.302 -3.042 1.00 0.00 N
862
+ ATOM 861 CA TYR A 111 14.281 6.029 -2.880 1.00 0.00 C
863
+ ATOM 862 C TYR A 111 14.488 5.345 -4.227 1.00 0.00 C
864
+ ATOM 863 CB TYR A 111 13.499 5.105 -1.941 1.00 0.00 C
865
+ ATOM 864 O TYR A 111 15.516 4.703 -4.452 1.00 0.00 O
866
+ ATOM 865 CG TYR A 111 13.582 5.507 -0.488 1.00 0.00 C
867
+ ATOM 866 CD1 TYR A 111 14.810 5.573 0.167 1.00 0.00 C
868
+ ATOM 867 CD2 TYR A 111 12.433 5.817 0.232 1.00 0.00 C
869
+ ATOM 868 CE1 TYR A 111 14.890 5.941 1.507 1.00 0.00 C
870
+ ATOM 869 CE2 TYR A 111 12.503 6.186 1.572 1.00 0.00 C
871
+ ATOM 870 OH TYR A 111 13.808 6.609 3.525 1.00 0.00 O
872
+ ATOM 871 CZ TYR A 111 13.734 6.245 2.200 1.00 0.00 C
873
+ ATOM 872 N LYS A 112 13.580 5.491 -5.083 1.00 0.00 N
874
+ ATOM 873 CA LYS A 112 13.707 4.896 -6.411 1.00 0.00 C
875
+ ATOM 874 C LYS A 112 14.819 5.570 -7.211 1.00 0.00 C
876
+ ATOM 875 CB LYS A 112 12.384 4.991 -7.170 1.00 0.00 C
877
+ ATOM 876 O LYS A 112 15.564 4.902 -7.931 1.00 0.00 O
878
+ ATOM 877 CG LYS A 112 11.315 4.027 -6.676 1.00 0.00 C
879
+ ATOM 878 CD LYS A 112 10.073 4.069 -7.557 1.00 0.00 C
880
+ ATOM 879 CE LYS A 112 9.049 3.025 -7.131 1.00 0.00 C
881
+ ATOM 880 NZ LYS A 112 7.826 3.069 -7.987 1.00 0.00 N
882
+ ATOM 881 N ASP A 113 14.839 6.887 -7.150 1.00 0.00 N
883
+ ATOM 882 CA ASP A 113 15.869 7.636 -7.863 1.00 0.00 C
884
+ ATOM 883 C ASP A 113 17.261 7.290 -7.338 1.00 0.00 C
885
+ ATOM 884 CB ASP A 113 15.621 9.141 -7.742 1.00 0.00 C
886
+ ATOM 885 O ASP A 113 18.233 7.283 -8.097 1.00 0.00 O
887
+ ATOM 886 CG ASP A 113 14.403 9.604 -8.522 1.00 0.00 C
888
+ ATOM 887 OD1 ASP A 113 13.945 8.876 -9.429 1.00 0.00 O
889
+ ATOM 888 OD2 ASP A 113 13.897 10.709 -8.227 1.00 0.00 O
890
+ ATOM 889 N ALA A 114 17.251 6.981 -6.107 1.00 0.00 N
891
+ ATOM 890 CA ALA A 114 18.530 6.633 -5.492 1.00 0.00 C
892
+ ATOM 891 C ALA A 114 18.984 5.240 -5.922 1.00 0.00 C
893
+ ATOM 892 CB ALA A 114 18.427 6.710 -3.971 1.00 0.00 C
894
+ ATOM 893 O ALA A 114 20.184 4.962 -5.980 1.00 0.00 O
895
+ ATOM 894 N ASP A 115 18.153 4.432 -6.412 1.00 0.00 N
896
+ ATOM 895 CA ASP A 115 18.480 3.081 -6.854 1.00 0.00 C
897
+ ATOM 896 C ASP A 115 18.878 3.065 -8.327 1.00 0.00 C
898
+ ATOM 897 CB ASP A 115 17.298 2.137 -6.618 1.00 0.00 C
899
+ ATOM 898 O ASP A 115 19.782 2.328 -8.724 1.00 0.00 O
900
+ ATOM 899 CG ASP A 115 17.066 1.833 -5.148 1.00 0.00 C
901
+ ATOM 900 OD1 ASP A 115 17.995 2.022 -4.333 1.00 0.00 O
902
+ ATOM 901 OD2 ASP A 115 15.946 1.398 -4.803 1.00 0.00 O
903
+ ATOM 902 OXT ASP A 115 18.026 3.880 -8.519 1.00 0.00 O
904
+ TER 903 ASP A 115
905
+ END
2mkr/2mkr_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2qlq/2qlq_ligand.mol2 ADDED
@@ -0,0 +1,118 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:58 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2qlq_ligand
7
+ 50 52 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C4 5.1570 3.6610 7.7270 C.ar 1 SR2 -0.0272
14
+ 2 C3 4.2650 3.1910 8.7070 C.ar 1 SR2 0.0042
15
+ 3 BRR1 2.7640 2.0450 8.3310 Br 1 SR2 -0.0528
16
+ 4 C22 4.5160 3.5800 10.0250 C.ar 1 SR2 -0.0632
17
+ 5 C21 5.5840 4.3870 10.3870 C.ar 1 SR2 -0.0680
18
+ 6 C20 6.4200 4.8290 9.3640 C.ar 1 SR2 -0.0342
19
+ 7 C5 6.2520 4.4850 8.0260 C.ar 1 SR2 0.0708
20
+ 8 N1 7.0950 4.9560 7.0540 N.pl3 1 SR2 -0.2472
21
+ 9 C6 8.4310 4.7790 6.9660 C.ar 1 SR2 0.1549
22
+ 10 C7 9.3260 5.5030 6.1230 C.ar 1 SR2 0.0428
23
+ 11 C8 8.9790 6.5240 5.2400 C.ar 1 SR2 -0.0233
24
+ 12 N3 8.9610 3.8160 7.7320 N.ar 1 SR2 -0.2575
25
+ 13 C19 10.2370 3.5350 7.7200 C.ar 1 SR2 0.0558
26
+ 14 N2 11.0890 4.1800 6.9700 N.ar 1 SR2 -0.3004
27
+ 15 C18 10.6790 5.1570 6.1710 C.ar 1 SR2 0.0351
28
+ 16 C17 11.6140 5.8020 5.3960 C.ar 1 SR2 -0.0453
29
+ 17 C13 11.2410 6.7970 4.5400 C.ar 1 SR2 -0.0283
30
+ 18 C9 9.9300 7.2020 4.4690 C.ar 1 SR2 0.0745
31
+ 19 N11 9.6430 8.1400 3.5650 N.am 1 SR2 -0.2321
32
+ 20 C10 8.4240 8.0640 3.0720 C.2 1 SR2 0.2044
33
+ 21 O61 7.5780 7.4080 3.6460 O.2 1 SR2 -0.3845
34
+ 22 C11 7.9250 8.9270 1.9140 C.3 1 SR2 0.0481
35
+ 23 C51 8.6160 9.0850 0.5590 C.3 1 SR2 0.0049
36
+ 24 C61 7.9630 10.3780 0.0800 C.3 1 SR2 -0.0303
37
+ 25 N63 7.0140 10.1600 -1.0110 N.4 1 SR2 0.2310
38
+ 26 C65 6.0390 9.1070 -0.8290 C.3 1 SR2 -0.0433
39
+ 27 C67 6.3000 11.3580 -1.3970 C.3 1 SR2 -0.0433
40
+ 28 H1 4.9911 3.3739 6.6949 H 1 SR2 0.0569
41
+ 29 H2 3.8437 3.2345 10.8020 H 1 SR2 0.0550
42
+ 30 H3 5.7606 4.6619 11.4206 H 1 SR2 0.0596
43
+ 31 H4 7.2484 5.4777 9.6250 H 1 SR2 0.0566
44
+ 32 H5 6.6590 5.5096 6.3028 H 1 SR2 0.2216
45
+ 33 H6 7.9356 6.8028 5.1472 H 1 SR2 0.0508
46
+ 34 H7 10.6017 2.7368 8.3563 H 1 SR2 0.1015
47
+ 35 H8 12.6576 5.5172 5.4658 H 1 SR2 0.0616
48
+ 36 H9 11.9851 7.2718 3.9108 H 1 SR2 0.0618
49
+ 37 H10 10.2982 8.8418 3.2852 H 1 SR2 0.2265
50
+ 38 H11 7.8505 9.9457 2.3223 H 1 SR2 0.0510
51
+ 39 H12 6.9177 8.5496 1.6838 H 1 SR2 0.0510
52
+ 40 H13 8.3952 8.2426 -0.1129 H 1 SR2 0.0341
53
+ 41 H14 9.7054 9.1929 0.6661 H 1 SR2 0.0341
54
+ 42 H15 8.7506 11.0615 -0.2700 H 1 SR2 0.0816
55
+ 43 H16 7.4285 10.8365 0.9250 H 1 SR2 0.0816
56
+ 44 H17 7.5785 9.8875 -1.8004 H 1 SR2 0.2028
57
+ 45 H18 5.3916 9.0494 -1.7164 H 1 SR2 0.0777
58
+ 46 H19 5.4262 9.3240 0.0584 H 1 SR2 0.0777
59
+ 47 H20 6.5577 8.1469 -0.6906 H 1 SR2 0.0777
60
+ 48 H21 7.0158 12.1803 -1.5436 H 1 SR2 0.0777
61
+ 49 H22 5.5859 11.6302 -0.6058 H 1 SR2 0.0777
62
+ 50 H23 5.7556 11.1742 -2.3350 H 1 SR2 0.0777
63
+ @<TRIPOS>BOND
64
+ 1 1 2 ar
65
+ 2 1 7 ar
66
+ 3 2 3 1
67
+ 4 2 4 ar
68
+ 5 4 5 ar
69
+ 6 5 6 ar
70
+ 7 6 7 ar
71
+ 8 7 8 1
72
+ 9 8 9 1
73
+ 10 9 10 ar
74
+ 11 9 12 ar
75
+ 12 10 11 ar
76
+ 13 10 15 ar
77
+ 14 11 18 ar
78
+ 15 12 13 ar
79
+ 16 13 14 ar
80
+ 17 14 15 ar
81
+ 18 15 16 ar
82
+ 19 16 17 ar
83
+ 20 17 18 ar
84
+ 21 18 19 1
85
+ 22 19 20 am
86
+ 23 20 21 2
87
+ 24 20 22 1
88
+ 25 22 23 1
89
+ 26 23 24 1
90
+ 27 24 25 1
91
+ 28 25 26 1
92
+ 29 25 27 1
93
+ 30 1 28 1
94
+ 31 4 29 1
95
+ 32 5 30 1
96
+ 33 6 31 1
97
+ 34 8 32 1
98
+ 35 11 33 1
99
+ 36 13 34 1
100
+ 37 16 35 1
101
+ 38 17 36 1
102
+ 39 19 37 1
103
+ 40 22 38 1
104
+ 41 22 39 1
105
+ 42 23 40 1
106
+ 43 23 41 1
107
+ 44 24 42 1
108
+ 45 24 43 1
109
+ 46 25 44 1
110
+ 47 26 45 1
111
+ 48 26 46 1
112
+ 49 26 47 1
113
+ 50 27 48 1
114
+ 51 27 49 1
115
+ 52 27 50 1
116
+ @<TRIPOS>SUBSTRUCTURE
117
+ 1 SR2 1
118
+
2qlq/2qlq_ligand.sdf ADDED
@@ -0,0 +1,108 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2qlq_ligand
2
+ -I-interpret-
3
+
4
+ 50 52 0 0 0 0 0 0 0 0999 V2000
5
+ 5.1570 3.6610 7.7270 C 0 0 0 0 0
6
+ 4.2650 3.1910 8.7070 C 0 0 0 0 0
7
+ 2.7640 2.0450 8.3310 Br 0 0 0 0 0
8
+ 4.5160 3.5800 10.0250 C 0 0 0 0 0
9
+ 5.5840 4.3870 10.3870 C 0 0 0 0 0
10
+ 6.4200 4.8290 9.3640 C 0 0 0 0 0
11
+ 6.2520 4.4850 8.0260 C 0 0 0 0 0
12
+ 7.0950 4.9560 7.0540 N 0 0 0 0 0
13
+ 8.4310 4.7790 6.9660 C 0 0 0 0 0
14
+ 9.3260 5.5030 6.1230 C 0 0 0 0 0
15
+ 8.9790 6.5240 5.2400 C 0 0 0 0 0
16
+ 8.9610 3.8160 7.7320 N 0 0 0 0 0
17
+ 10.2370 3.5350 7.7200 C 0 0 0 0 0
18
+ 11.0890 4.1800 6.9700 N 0 0 0 0 0
19
+ 10.6790 5.1570 6.1710 C 0 0 0 0 0
20
+ 11.6140 5.8020 5.3960 C 0 0 0 0 0
21
+ 11.2410 6.7970 4.5400 C 0 0 0 0 0
22
+ 9.9300 7.2020 4.4690 C 0 0 0 0 0
23
+ 9.6430 8.1400 3.5650 N 0 0 0 0 0
24
+ 8.4240 8.0640 3.0720 C 0 0 0 0 0
25
+ 7.5780 7.4080 3.6460 O 0 0 0 0 0
26
+ 7.9250 8.9270 1.9140 C 0 0 0 0 0
27
+ 8.6160 9.0850 0.5590 C 0 0 0 0 0
28
+ 7.9630 10.3780 0.0800 C 0 0 0 0 0
29
+ 7.0140 10.1600 -1.0110 N 0 3 0 0 0
30
+ 6.0390 9.1070 -0.8290 C 0 0 0 0 0
31
+ 6.3000 11.3580 -1.3970 C 0 0 0 0 0
32
+ 4.9902 3.3723 6.6892 H 0 0 0 0 0
33
+ 3.8400 3.2326 10.8063 H 0 0 0 0 0
34
+ 5.7616 4.6634 11.4263 H 0 0 0 0 0
35
+ 7.2529 5.4813 9.6264 H 0 0 0 0 0
36
+ 6.6632 5.5042 6.3101 H 0 0 0 0 0
37
+ 7.9298 6.8043 5.1466 H 0 0 0 0 0
38
+ 10.6037 2.7324 8.3599 H 0 0 0 0 0
39
+ 12.6634 5.5156 5.4662 H 0 0 0 0 0
40
+ 11.9892 7.2745 3.9073 H 0 0 0 0 0
41
+ 10.3113 8.8558 3.2796 H 0 0 0 0 0
42
+ 8.0042 9.9320 2.3285 H 0 0 0 0 0
43
+ 6.9973 8.4250 1.6393 H 0 0 0 0 0
44
+ 8.4868 8.2379 -0.1147 H 0 0 0 0 0
45
+ 9.7043 9.1209 0.6091 H 0 0 0 0 0
46
+ 8.7512 11.0348 -0.2881 H 0 0 0 0 0
47
+ 7.4156 10.8075 0.9191 H 0 0 0 0 0
48
+ 7.6474 9.8557 -1.7503 H 0 0 0 0 0
49
+ 6.5542 8.1563 -0.6920 H 0 0 0 0 0
50
+ 5.4326 9.3232 0.0505 H 0 0 0 0 0
51
+ 5.3982 9.0509 -1.7089 H 0 0 0 0 0
52
+ 5.7379 11.7355 -0.5428 H 0 0 0 0 0
53
+ 7.0127 12.1137 -1.7273 H 0 0 0 0 0
54
+ 5.6135 11.1240 -2.2106 H 0 0 0 0 0
55
+ 1 2 4 0 0 0
56
+ 1 7 4 0 0 0
57
+ 2 3 1 0 0 0
58
+ 2 4 4 0 0 0
59
+ 4 5 4 0 0 0
60
+ 5 6 4 0 0 0
61
+ 6 7 4 0 0 0
62
+ 7 8 1 0 0 0
63
+ 8 9 1 0 0 0
64
+ 9 10 4 0 0 0
65
+ 9 12 4 0 0 0
66
+ 10 11 4 0 0 0
67
+ 10 15 4 0 0 0
68
+ 11 18 4 0 0 0
69
+ 12 13 4 0 0 0
70
+ 13 14 4 0 0 0
71
+ 14 15 4 0 0 0
72
+ 15 16 4 0 0 0
73
+ 16 17 4 0 0 0
74
+ 17 18 4 0 0 0
75
+ 18 19 1 0 0 0
76
+ 19 20 1 0 0 0
77
+ 20 21 2 0 0 0
78
+ 20 22 1 0 0 0
79
+ 22 23 1 0 0 0
80
+ 23 24 1 0 0 0
81
+ 24 25 1 0 0 0
82
+ 25 26 1 0 0 0
83
+ 25 27 1 0 0 0
84
+ 1 28 1 0 0 0
85
+ 4 29 1 0 0 0
86
+ 5 30 1 0 0 0
87
+ 6 31 1 0 0 0
88
+ 8 32 1 0 0 0
89
+ 11 33 1 0 0 0
90
+ 13 34 1 0 0 0
91
+ 16 35 1 0 0 0
92
+ 17 36 1 0 0 0
93
+ 19 37 1 0 0 0
94
+ 22 38 1 0 0 0
95
+ 22 39 1 0 0 0
96
+ 23 40 1 0 0 0
97
+ 23 41 1 0 0 0
98
+ 24 42 1 0 0 0
99
+ 24 43 1 0 0 0
100
+ 25 44 1 0 0 0
101
+ 26 45 1 0 0 0
102
+ 26 46 1 0 0 0
103
+ 26 47 1 0 0 0
104
+ 27 48 1 0 0 0
105
+ 27 49 1 0 0 0
106
+ 27 50 1 0 0 0
107
+ M END
108
+ $$$$