Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
9780dac
·
verified ·
1 Parent(s): a14c5af

Add batch 13

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1a4m/1a4m_ligand.mol2 +80 -0
  2. 1a4m/1a4m_ligand.sdf +70 -0
  3. 1a4m/1a4m_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1a4m/1a4m_protein_processed_fix.pdb +0 -0
  5. 1fig/1fig_ligand.mol2 +69 -0
  6. 1fig/1fig_ligand.sdf +63 -0
  7. 1fig/1fig_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1fig/1fig_protein_processed_fix.pdb +0 -0
  9. 1fkg/1fkg_ligand.mol2 +154 -0
  10. 1fkg/1fkg_ligand.sdf +144 -0
  11. 1fkg/1fkg_protein_esmfold_aligned_tr_fix.pdb +835 -0
  12. 1fkg/1fkg_protein_processed_fix.pdb +0 -0
  13. 1hk5/1hk5_ligand.mol2 +87 -0
  14. 1hk5/1hk5_ligand.sdf +79 -0
  15. 1hk5/1hk5_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1hk5/1hk5_protein_processed_fix.pdb +0 -0
  17. 1il9/1il9_ligand.mol2 +53 -0
  18. 1il9/1il9_ligand.sdf +43 -0
  19. 1il9/1il9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1il9/1il9_protein_processed_fix.pdb +0 -0
  21. 1mxo/1mxo_ligand.mol2 +87 -0
  22. 1mxo/1mxo_ligand.sdf +79 -0
  23. 1mxo/1mxo_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1mxo/1mxo_protein_processed_fix.pdb +0 -0
  25. 1o47/1o47_ligand.mol2 +169 -0
  26. 1o47/1o47_ligand.sdf +163 -0
  27. 1o47/1o47_protein_esmfold_aligned_tr_fix.pdb +857 -0
  28. 1o47/1o47_protein_processed_fix.pdb +0 -0
  29. 1pzp/1pzp_ligand.mol2 +94 -0
  30. 1pzp/1pzp_ligand.sdf +82 -0
  31. 1pzp/1pzp_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1pzp/1pzp_protein_processed_fix.pdb +0 -0
  33. 1sfi/1sfi_ligand.mol2 +441 -0
  34. 1sfi/1sfi_ligand.sdf +431 -0
  35. 1sfi/1sfi_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1sfi/1sfi_protein_processed_fix.pdb +0 -0
  37. 1vj6/1vj6_ligand.mol2 +216 -0
  38. 1vj6/1vj6_ligand.sdf +208 -0
  39. 1vj6/1vj6_protein_esmfold_aligned_tr_fix.pdb +698 -0
  40. 1vj6/1vj6_protein_processed_fix.pdb +0 -0
  41. 1w51/1w51_ligand.mol2 +180 -0
  42. 1w51/1w51_ligand.sdf +170 -0
  43. 1w51/1w51_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1w51/1w51_protein_processed_fix.pdb +0 -0
  45. 2a4r/2a4r_ligand.mol2 +223 -0
  46. 2a4r/2a4r_ligand.sdf +215 -0
  47. 2a4r/2a4r_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 2a4r/2a4r_protein_processed_fix.pdb +0 -0
  49. 2avv/2avv_ligand.mol2 +208 -0
  50. 2avv/2avv_ligand.sdf +198 -0
1a4m/1a4m_ligand.mol2 ADDED
@@ -0,0 +1,80 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1a4m_ligand
7
+ 31 33 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 42.5180 21.8840 54.0210 N.am 1 PRH -0.2042
14
+ 2 C2 43.5210 21.4580 53.2580 C.2 1 PRH 0.1273
15
+ 3 N3 43.3100 20.9690 52.0350 N.2 1 PRH -0.2683
16
+ 4 C4 42.0220 20.8840 51.5120 C.2 1 PRH 0.1354
17
+ 5 C5 40.9670 21.3010 52.2440 C.2 1 PRH 0.1044
18
+ 6 C6 41.2000 21.8320 53.5610 C.2 1 PRH 0.2200
19
+ 7 O6 40.5460 23.2950 53.6830 O.2 1 PRH -0.4066
20
+ 8 N7 39.8430 21.1100 51.5070 N.2 1 PRH -0.3155
21
+ 9 C8 40.1960 20.5780 50.3350 C.2 1 PRH 0.1004
22
+ 10 N9 41.5390 20.4300 50.3160 N.pl3 1 PRH -0.2045
23
+ 11 C1' 42.3350 19.8660 49.2340 C.3 1 PRH 0.2003
24
+ 12 C2' 41.6760 18.5710 48.6820 C.3 1 PRH 0.1389
25
+ 13 O2' 42.6470 17.5160 48.5850 O.3 1 PRH -0.3835
26
+ 14 C3' 41.0570 18.8410 47.2770 C.3 1 PRH 0.1146
27
+ 15 O3' 41.2670 17.7040 46.4350 O.3 1 PRH -0.3864
28
+ 16 C4' 42.1750 19.9560 47.0240 C.3 1 PRH 0.1136
29
+ 17 O4' 42.3620 20.7420 48.1390 O.3 1 PRH -0.3365
30
+ 18 C5' 41.8650 20.8400 45.7960 C.3 1 PRH 0.0730
31
+ 19 O5' 40.6550 21.5940 45.9760 O.3 1 PRH -0.3924
32
+ 20 H1 42.7096 22.2453 54.9336 H 1 PRH 0.2557
33
+ 21 H2 44.5391 21.5097 53.6411 H 1 PRH 0.1493
34
+ 22 H3 39.5154 20.3083 49.5288 H 1 PRH 0.1213
35
+ 23 H4 43.3537 19.6607 49.5948 H 1 PRH 0.1001
36
+ 24 H5 40.8773 18.2583 49.3707 H 1 PRH 0.0677
37
+ 25 H6 42.2292 16.7327 48.2466 H 1 PRH 0.2101
38
+ 26 H7 40.0128 19.1864 47.2574 H 1 PRH 0.0648
39
+ 27 H8 40.8890 17.8708 45.5795 H 1 PRH 0.2100
40
+ 28 H9 43.1200 19.4303 46.8225 H 1 PRH 0.0647
41
+ 29 H10 41.7552 20.1955 44.9114 H 1 PRH 0.0584
42
+ 30 H11 42.7003 21.5384 45.6395 H 1 PRH 0.0584
43
+ 31 H12 40.7443 22.1573 46.7358 H 1 PRH 0.2095
44
+ @<TRIPOS>BOND
45
+ 1 1 2 am
46
+ 2 1 6 am
47
+ 3 2 3 2
48
+ 4 3 4 1
49
+ 5 4 5 2
50
+ 6 4 10 1
51
+ 7 5 6 1
52
+ 8 5 8 1
53
+ 9 6 7 2
54
+ 10 8 9 2
55
+ 11 9 10 1
56
+ 12 10 11 1
57
+ 13 11 12 1
58
+ 14 11 17 1
59
+ 15 12 13 1
60
+ 16 12 14 1
61
+ 17 14 15 1
62
+ 18 14 16 1
63
+ 19 16 17 1
64
+ 20 16 18 1
65
+ 21 18 19 1
66
+ 22 1 20 1
67
+ 23 2 21 1
68
+ 24 9 22 1
69
+ 25 11 23 1
70
+ 26 12 24 1
71
+ 27 13 25 1
72
+ 28 14 26 1
73
+ 29 15 27 1
74
+ 30 16 28 1
75
+ 31 18 29 1
76
+ 32 18 30 1
77
+ 33 19 31 1
78
+ @<TRIPOS>SUBSTRUCTURE
79
+ 1 PRH 1
80
+
1a4m/1a4m_ligand.sdf ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1a4m_ligand
2
+ -I-interpret-
3
+
4
+ 31 33 0 0 0 0 0 0 0 0999 V2000
5
+ 42.5180 21.8840 54.0210 N 0 0 0 0 0
6
+ 43.5210 21.4580 53.2580 C 0 0 0 0 0
7
+ 43.3100 20.9690 52.0350 N 0 0 0 0 0
8
+ 42.0220 20.8840 51.5120 C 0 0 0 0 0
9
+ 40.9670 21.3010 52.2440 C 0 0 0 0 0
10
+ 41.2000 21.8320 53.5610 C 0 0 0 0 0
11
+ 40.5460 23.2950 53.6830 O 0 0 0 0 0
12
+ 39.8430 21.1100 51.5070 N 0 0 0 0 0
13
+ 40.1960 20.5780 50.3350 C 0 0 0 0 0
14
+ 41.5390 20.4300 50.3160 N 0 0 0 0 0
15
+ 42.3350 19.8660 49.2340 C 0 0 0 0 0
16
+ 41.6760 18.5710 48.6820 C 0 0 0 0 0
17
+ 42.6470 17.5160 48.5850 O 0 0 0 0 0
18
+ 41.0570 18.8410 47.2770 C 0 0 0 0 0
19
+ 41.2670 17.7040 46.4350 O 0 0 0 0 0
20
+ 42.1750 19.9560 47.0240 C 0 0 0 0 0
21
+ 42.3620 20.7420 48.1390 O 0 0 0 0 0
22
+ 41.8650 20.8400 45.7960 C 0 0 0 0 0
23
+ 40.6550 21.5940 45.9760 O 0 0 0 0 0
24
+ 42.7134 22.2525 54.9518 H 0 0 0 0 0
25
+ 44.5400 21.5098 53.6415 H 0 0 0 0 0
26
+ 39.5148 20.3080 49.5280 H 0 0 0 0 0
27
+ 43.3275 19.6797 49.6443 H 0 0 0 0 0
28
+ 40.8879 18.2656 49.3703 H 0 0 0 0 0
29
+ 42.2248 16.7245 48.2431 H 0 0 0 0 0
30
+ 39.9997 19.0714 47.1457 H 0 0 0 0 0
31
+ 40.8851 17.8725 45.5705 H 0 0 0 0 0
32
+ 43.0989 19.4168 46.8149 H 0 0 0 0 0
33
+ 41.7399 20.1916 44.9288 H 0 0 0 0 0
34
+ 42.6891 21.5403 45.6601 H 0 0 0 0 0
35
+ 40.4943 22.1300 45.1960 H 0 0 0 0 0
36
+ 1 2 1 0 0 0
37
+ 1 6 1 0 0 0
38
+ 2 3 2 0 0 0
39
+ 3 4 1 0 0 0
40
+ 4 5 4 0 0 0
41
+ 4 10 4 0 0 0
42
+ 5 6 1 0 0 0
43
+ 5 8 4 0 0 0
44
+ 6 7 2 0 0 0
45
+ 8 9 4 0 0 0
46
+ 9 10 4 0 0 0
47
+ 10 11 1 0 0 0
48
+ 11 12 1 0 0 0
49
+ 11 17 1 0 0 0
50
+ 12 13 1 0 0 0
51
+ 12 14 1 0 0 0
52
+ 14 15 1 0 0 0
53
+ 14 16 1 0 0 0
54
+ 16 17 1 0 0 0
55
+ 16 18 1 0 0 0
56
+ 18 19 1 0 0 0
57
+ 1 20 1 0 0 0
58
+ 2 21 1 0 0 0
59
+ 9 22 1 0 0 0
60
+ 11 23 1 0 0 0
61
+ 12 24 1 0 0 0
62
+ 13 25 1 0 0 0
63
+ 14 26 1 0 0 0
64
+ 15 27 1 0 0 0
65
+ 16 28 1 0 0 0
66
+ 18 29 1 0 0 0
67
+ 18 30 1 0 0 0
68
+ 19 31 1 0 0 0
69
+ M END
70
+ $$$$
1a4m/1a4m_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1a4m/1a4m_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1fig/1fig_ligand.mol2 ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1fig_ligand
7
+ 26 27 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 14.4280 47.5500 9.3180 C.3 1 TSA -0.0155
14
+ 2 C2 14.4650 49.0020 9.8230 C.2 1 TSA -0.0747
15
+ 3 C3 13.7930 49.9960 9.2200 C.2 1 TSA 0.0158
16
+ 4 C4 12.8690 49.7480 8.1380 C.3 1 TSA 0.1561
17
+ 5 O5 13.4740 50.2480 6.9200 O.3 1 TSA -0.3559
18
+ 6 C5 12.5490 48.2730 7.9050 C.3 1 TSA 0.1028
19
+ 7 C6 13.8150 47.4930 7.9810 C.3 1 TSA -0.0484
20
+ 8 O7 11.5280 47.7600 8.8750 O.3 1 TSA -0.3538
21
+ 9 C8 11.9130 47.1500 10.2250 C.3 1 TSA 0.1008
22
+ 10 C9 13.5060 46.6700 10.2510 C.3 1 TSA -0.0440
23
+ 11 C10 15.8850 47.0170 9.1670 C.2 1 TSA -0.0056
24
+ 12 O1 16.4160 46.3840 10.0720 O.co2 1 TSA -0.5698
25
+ 13 O2 16.5540 47.2070 8.1490 O.co2 1 TSA -0.5698
26
+ 14 C11 11.4160 47.7780 11.5670 C.2 1 TSA 0.0624
27
+ 15 O3 10.6750 47.1150 12.3230 O.co2 1 TSA -0.5664
28
+ 16 O4 11.6990 48.9450 11.8560 O.co2 1 TSA -0.5664
29
+ 17 H1 15.0601 49.2335 10.7051 H 1 TSA 0.0480
30
+ 18 H2 13.9494 51.0197 9.5569 H 1 TSA 0.1560
31
+ 19 H3 11.9319 50.2856 8.3448 H 1 TSA 0.1059
32
+ 20 H4 12.8850 50.0970 6.1900 H 1 TSA 0.2180
33
+ 21 H5 12.1340 48.1647 6.8921 H 1 TSA 0.0670
34
+ 22 H6 13.5984 46.4428 7.7358 H 1 TSA 0.0149
35
+ 23 H7 14.5264 47.9015 7.2482 H 1 TSA 0.0149
36
+ 24 H8 11.3613 46.1985 10.2105 H 1 TSA 0.0754
37
+ 25 H9 13.8782 46.7444 11.2834 H 1 TSA 0.0162
38
+ 26 H10 13.5630 45.6241 9.9152 H 1 TSA 0.0162
39
+ @<TRIPOS>BOND
40
+ 1 1 2 1
41
+ 2 1 7 1
42
+ 3 1 10 1
43
+ 4 1 11 1
44
+ 5 2 3 2
45
+ 6 3 4 1
46
+ 7 4 5 1
47
+ 8 4 6 1
48
+ 9 6 7 1
49
+ 10 6 8 1
50
+ 11 8 9 1
51
+ 12 9 10 1
52
+ 13 9 14 1
53
+ 14 11 12 ar
54
+ 15 11 13 ar
55
+ 16 14 15 ar
56
+ 17 14 16 ar
57
+ 18 2 17 1
58
+ 19 3 18 1
59
+ 20 4 19 1
60
+ 21 5 20 1
61
+ 22 6 21 1
62
+ 23 7 22 1
63
+ 24 7 23 1
64
+ 25 9 24 1
65
+ 26 10 25 1
66
+ 27 10 26 1
67
+ @<TRIPOS>SUBSTRUCTURE
68
+ 1 TSA 1
69
+
1fig/1fig_ligand.sdf ADDED
@@ -0,0 +1,63 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1fig_ligand
2
+ -I-interpret-
3
+
4
+ 28 29 0 0 0 0 0 0 0 0999 V2000
5
+ 14.4280 47.5500 9.3180 C 0 0 0 0 0
6
+ 14.4650 49.0020 9.8230 C 0 0 0 0 0
7
+ 13.7930 49.9960 9.2200 C 0 0 0 0 0
8
+ 12.8690 49.7480 8.1380 C 0 0 0 0 0
9
+ 13.4740 50.2480 6.9200 O 0 0 0 0 0
10
+ 12.5490 48.2730 7.9050 C 0 0 0 0 0
11
+ 13.8150 47.4930 7.9810 C 0 0 0 0 0
12
+ 11.5280 47.7600 8.8750 O 0 0 0 0 0
13
+ 11.9130 47.1500 10.2250 C 0 0 0 0 0
14
+ 13.5060 46.6700 10.2510 C 0 0 0 0 0
15
+ 15.8850 47.0170 9.1670 C 0 0 0 0 0
16
+ 16.4160 46.3840 10.0720 O 0 0 0 0 0
17
+ 16.5540 47.2070 8.1490 O 0 0 0 0 0
18
+ 11.4160 47.7780 11.5670 C 0 0 0 0 0
19
+ 10.6750 47.1150 12.3230 O 0 0 0 0 0
20
+ 11.6990 48.9450 11.8560 O 0 0 0 0 0
21
+ 15.0607 49.2337 10.7059 H 0 0 0 0 0
22
+ 13.9495 51.0206 9.5572 H 0 0 0 0 0
23
+ 11.9355 50.2425 8.4067 H 0 0 0 0 0
24
+ 13.6899 51.1770 7.0293 H 0 0 0 0 0
25
+ 12.1084 48.1570 6.9148 H 0 0 0 0 0
26
+ 13.5836 46.4511 7.7596 H 0 0 0 0 0
27
+ 14.5192 47.9217 7.2680 H 0 0 0 0 0
28
+ 11.2548 46.2812 10.2380 H 0 0 0 0 0
29
+ 13.8691 46.7757 11.2733 H 0 0 0 0 0
30
+ 13.5502 45.6426 9.8896 H 0 0 0 0 0
31
+ 16.0360 47.7100 7.5163 H 0 0 0 0 0
32
+ 10.5536 46.2350 11.9591 H 0 0 0 0 0
33
+ 1 2 1 0 0 0
34
+ 1 7 1 0 0 0
35
+ 1 10 1 0 0 0
36
+ 1 11 1 0 0 0
37
+ 2 3 2 0 0 0
38
+ 3 4 1 0 0 0
39
+ 4 5 1 0 0 0
40
+ 4 6 1 0 0 0
41
+ 6 7 1 0 0 0
42
+ 6 8 1 0 0 0
43
+ 8 9 1 0 0 0
44
+ 9 10 1 0 0 0
45
+ 9 14 1 0 0 0
46
+ 11 12 2 0 0 0
47
+ 11 13 1 0 0 0
48
+ 14 15 1 0 0 0
49
+ 14 16 2 0 0 0
50
+ 2 17 1 0 0 0
51
+ 3 18 1 0 0 0
52
+ 4 19 1 0 0 0
53
+ 5 20 1 0 0 0
54
+ 6 21 1 0 0 0
55
+ 7 22 1 0 0 0
56
+ 7 23 1 0 0 0
57
+ 9 24 1 0 0 0
58
+ 10 25 1 0 0 0
59
+ 10 26 1 0 0 0
60
+ 13 27 1 0 0 0
61
+ 15 28 1 0 0 0
62
+ M END
63
+ $$$$
1fig/1fig_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1fig/1fig_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1fkg/1fkg_ligand.mol2 ADDED
@@ -0,0 +1,154 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1fkg_ligand
7
+ 68 70 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -24.9690 27.3480 4.2710 C.2 1 SB3 0.2622
14
+ 2 O1 -25.6770 28.3360 4.7790 O.3 1 SB3 -0.2584
15
+ 3 O2 -23.8060 27.4770 3.9930 O.2 1 SB3 -0.3676
16
+ 4 C2 -25.7480 26.0540 3.9610 C.3 1 SB3 0.1459
17
+ 5 C3 -25.3870 25.4230 2.6200 C.3 1 SB3 -0.0106
18
+ 6 C4 -25.7890 26.2160 1.3830 C.3 1 SB3 -0.0469
19
+ 7 C5 -27.2970 26.3700 1.3880 C.3 1 SB3 -0.0320
20
+ 8 C6 -27.6570 26.9830 2.7430 C.3 1 SB3 0.0376
21
+ 9 N7 -27.2020 26.1280 3.8840 N.am 1 SB3 -0.2403
22
+ 10 C8 -27.9480 25.8960 4.9870 C.2 1 SB3 0.2727
23
+ 11 O3 -27.3890 25.4260 5.9800 O.2 1 SB3 -0.3607
24
+ 12 C9 -29.4780 26.0970 5.0560 C.2 1 SB3 0.2392
25
+ 13 O4 -30.2030 25.2860 4.4680 O.2 1 SB3 -0.2906
26
+ 14 C10 -30.1130 27.1930 5.9250 C.3 1 SB3 0.0430
27
+ 15 C11 -29.6180 28.5640 5.5010 C.3 1 SB3 -0.0453
28
+ 16 C12 -30.1120 29.0070 4.1070 C.3 1 SB3 -0.0659
29
+ 17 C13 -29.7510 27.0540 7.4480 C.3 1 SB3 -0.0545
30
+ 18 C14 -31.6540 27.2080 5.8160 C.3 1 SB3 -0.0545
31
+ 19 C15 -25.1340 29.6560 4.9600 C.3 1 SB3 0.1233
32
+ 20 C16 -24.5940 29.7240 6.3920 C.3 1 SB3 -0.0023
33
+ 21 C17 -23.7130 30.9140 6.7670 C.3 1 SB3 -0.0147
34
+ 22 C18 -22.5240 30.5570 7.6390 C.ar 1 SB3 -0.0428
35
+ 23 C19 -22.6260 30.6130 8.9560 C.ar 1 SB3 -0.0603
36
+ 24 C20 -21.7020 30.0690 9.7210 C.ar 1 SB3 -0.0686
37
+ 25 C21 -20.6520 29.4650 9.1790 C.ar 1 SB3 -0.0687
38
+ 26 C22 -20.5310 29.4190 7.8660 C.ar 1 SB3 -0.0686
39
+ 27 C23 -21.4660 29.9720 7.1020 C.ar 1 SB3 -0.0603
40
+ 28 C24 -26.2810 30.6540 4.6780 C.ar 1 SB3 -0.0097
41
+ 29 C25 -26.4530 31.0880 3.4270 C.ar 1 SB3 -0.0575
42
+ 30 C26 -27.3790 31.9840 3.1360 C.ar 1 SB3 -0.0685
43
+ 31 C27 -28.1560 32.4590 4.0980 C.ar 1 SB3 -0.0687
44
+ 32 C28 -28.0050 32.0380 5.3480 C.ar 1 SB3 -0.0685
45
+ 33 C29 -27.0750 31.1380 5.6430 C.ar 1 SB3 -0.0575
46
+ 34 H1 -25.4876 25.3502 4.7652 H 1 SB3 0.0820
47
+ 35 H2 -25.8797 24.4410 2.5658 H 1 SB3 0.0314
48
+ 36 H3 -24.2957 25.2877 2.5938 H 1 SB3 0.0314
49
+ 37 H4 -25.4727 25.6783 0.4770 H 1 SB3 0.0268
50
+ 38 H5 -25.3135 27.2076 1.4057 H 1 SB3 0.0268
51
+ 39 H6 -27.7812 25.3891 1.2721 H 1 SB3 0.0285
52
+ 40 H7 -27.6155 27.0349 0.5716 H 1 SB3 0.0285
53
+ 41 H8 -28.7492 27.1004 2.8008 H 1 SB3 0.0526
54
+ 42 H9 -27.1773 27.9695 2.8252 H 1 SB3 0.0526
55
+ 43 H10 -28.5182 28.5460 5.4885 H 1 SB3 0.0252
56
+ 44 H11 -29.9643 29.3007 6.2408 H 1 SB3 0.0252
57
+ 45 H12 -29.7112 30.0050 3.8761 H 1 SB3 0.0228
58
+ 46 H13 -31.2114 29.0432 4.1020 H 1 SB3 0.0228
59
+ 47 H14 -29.7653 28.2885 3.3497 H 1 SB3 0.0228
60
+ 48 H15 -30.0868 26.0735 7.8167 H 1 SB3 0.0219
61
+ 49 H16 -30.2511 27.8509 8.0180 H 1 SB3 0.0219
62
+ 50 H17 -28.6618 27.1402 7.5754 H 1 SB3 0.0219
63
+ 51 H18 -32.0523 26.2276 6.1162 H 1 SB3 0.0219
64
+ 52 H19 -31.9461 27.4198 4.7769 H 1 SB3 0.0219
65
+ 53 H20 -32.0608 27.9872 6.4774 H 1 SB3 0.0219
66
+ 54 H21 -24.3114 29.8383 4.2528 H 1 SB3 0.0816
67
+ 55 H22 -24.0032 28.8121 6.5631 H 1 SB3 0.0338
68
+ 56 H23 -25.4608 29.7318 7.0691 H 1 SB3 0.0338
69
+ 57 H24 -24.3318 31.6440 7.3094 H 1 SB3 0.0428
70
+ 58 H25 -23.3361 31.3700 5.8397 H 1 SB3 0.0428
71
+ 59 H26 -23.4760 31.1101 9.4094 H 1 SB3 0.0557
72
+ 60 H27 -21.7998 30.1149 10.7996 H 1 SB3 0.0599
73
+ 61 H28 -19.8976 29.0117 9.8118 H 1 SB3 0.0559
74
+ 62 H29 -19.6740 28.9330 7.4138 H 1 SB3 0.0599
75
+ 63 H30 -21.3608 29.9436 6.0235 H 1 SB3 0.0557
76
+ 64 H31 -25.8218 30.6983 2.6365 H 1 SB3 0.0558
77
+ 65 H32 -27.5024 32.3286 2.1157 H 1 SB3 0.0599
78
+ 66 H33 -28.9177 33.1939 3.8638 H 1 SB3 0.0559
79
+ 67 H34 -28.6437 32.4308 6.1308 H 1 SB3 0.0599
80
+ 68 H35 -26.9578 30.7945 6.6644 H 1 SB3 0.0558
81
+ @<TRIPOS>BOND
82
+ 1 1 4 1
83
+ 2 1 3 2
84
+ 3 1 2 1
85
+ 4 2 19 1
86
+ 5 19 28 1
87
+ 6 19 20 1
88
+ 7 20 21 1
89
+ 8 21 22 1
90
+ 9 22 27 ar
91
+ 10 22 23 ar
92
+ 11 23 24 ar
93
+ 12 24 25 ar
94
+ 13 25 26 ar
95
+ 14 26 27 ar
96
+ 15 28 33 ar
97
+ 16 28 29 ar
98
+ 17 29 30 ar
99
+ 18 30 31 ar
100
+ 19 31 32 ar
101
+ 20 32 33 ar
102
+ 21 4 9 1
103
+ 22 4 5 1
104
+ 23 5 6 1
105
+ 24 6 7 1
106
+ 25 7 8 1
107
+ 26 8 9 1
108
+ 27 9 10 am
109
+ 28 10 12 1
110
+ 29 10 11 2
111
+ 30 12 14 1
112
+ 31 12 13 2
113
+ 32 14 18 1
114
+ 33 14 17 1
115
+ 34 14 15 1
116
+ 35 15 16 1
117
+ 36 4 34 1
118
+ 37 5 35 1
119
+ 38 5 36 1
120
+ 39 6 37 1
121
+ 40 6 38 1
122
+ 41 7 39 1
123
+ 42 7 40 1
124
+ 43 8 41 1
125
+ 44 8 42 1
126
+ 45 15 43 1
127
+ 46 15 44 1
128
+ 47 16 45 1
129
+ 48 16 46 1
130
+ 49 16 47 1
131
+ 50 17 48 1
132
+ 51 17 49 1
133
+ 52 17 50 1
134
+ 53 18 51 1
135
+ 54 18 52 1
136
+ 55 18 53 1
137
+ 56 19 54 1
138
+ 57 20 55 1
139
+ 58 20 56 1
140
+ 59 21 57 1
141
+ 60 21 58 1
142
+ 61 23 59 1
143
+ 62 24 60 1
144
+ 63 25 61 1
145
+ 64 26 62 1
146
+ 65 27 63 1
147
+ 66 29 64 1
148
+ 67 30 65 1
149
+ 68 31 66 1
150
+ 69 32 67 1
151
+ 70 33 68 1
152
+ @<TRIPOS>SUBSTRUCTURE
153
+ 1 SB3 1
154
+
1fkg/1fkg_ligand.sdf ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1fkg_ligand
2
+ -I-interpret-
3
+
4
+ 68 70 0 0 0 0 0 0 0 0999 V2000
5
+ -24.9690 27.3480 4.2710 C 0 0 0 0 0
6
+ -25.6770 28.3360 4.7790 O 0 0 0 0 0
7
+ -23.8060 27.4770 3.9930 O 0 0 0 0 0
8
+ -25.7480 26.0540 3.9610 C 0 0 0 0 0
9
+ -25.3870 25.4230 2.6200 C 0 0 0 0 0
10
+ -25.7890 26.2160 1.3830 C 0 0 0 0 0
11
+ -27.2970 26.3700 1.3880 C 0 0 0 0 0
12
+ -27.6570 26.9830 2.7430 C 0 0 0 0 0
13
+ -27.2020 26.1280 3.8840 N 0 0 0 0 0
14
+ -27.9480 25.8960 4.9870 C 0 0 0 0 0
15
+ -27.3890 25.4260 5.9800 O 0 0 0 0 0
16
+ -29.4780 26.0970 5.0560 C 0 0 0 0 0
17
+ -30.2030 25.2860 4.4680 O 0 0 0 0 0
18
+ -30.1130 27.1930 5.9250 C 0 0 0 0 0
19
+ -29.6180 28.5640 5.5010 C 0 0 0 0 0
20
+ -30.1120 29.0070 4.1070 C 0 0 0 0 0
21
+ -29.7510 27.0540 7.4480 C 0 0 0 0 0
22
+ -31.6540 27.2080 5.8160 C 0 0 0 0 0
23
+ -25.1340 29.6560 4.9600 C 0 0 0 0 0
24
+ -24.5940 29.7240 6.3920 C 0 0 0 0 0
25
+ -23.7130 30.9140 6.7670 C 0 0 0 0 0
26
+ -22.5240 30.5570 7.6390 C 0 0 0 0 0
27
+ -22.6260 30.6130 8.9560 C 0 0 0 0 0
28
+ -21.7020 30.0690 9.7210 C 0 0 0 0 0
29
+ -20.6520 29.4650 9.1790 C 0 0 0 0 0
30
+ -20.5310 29.4190 7.8660 C 0 0 0 0 0
31
+ -21.4660 29.9720 7.1020 C 0 0 0 0 0
32
+ -26.2810 30.6540 4.6780 C 0 0 0 0 0
33
+ -26.4530 31.0880 3.4270 C 0 0 0 0 0
34
+ -27.3790 31.9840 3.1360 C 0 0 0 0 0
35
+ -28.1560 32.4590 4.0980 C 0 0 0 0 0
36
+ -28.0050 32.0380 5.3480 C 0 0 0 0 0
37
+ -27.0750 31.1380 5.6430 C 0 0 0 0 0
38
+ -25.4417 25.4828 4.8374 H 0 0 0 0 0
39
+ -25.9287 24.4785 2.5690 H 0 0 0 0 0
40
+ -24.2997 25.3492 2.5978 H 0 0 0 0 0
41
+ -25.4689 25.6925 0.4821 H 0 0 0 0 0
42
+ -25.3123 27.1962 1.3952 H 0 0 0 0 0
43
+ -27.7913 25.4088 1.2469 H 0 0 0 0 0
44
+ -27.6306 27.0052 0.5674 H 0 0 0 0 0
45
+ -28.7417 27.0755 2.7978 H 0 0 0 0 0
46
+ -27.1601 27.9499 2.8224 H 0 0 0 0 0
47
+ -28.5299 28.5157 5.4580 H 0 0 0 0 0
48
+ -30.0019 29.2840 6.2238 H 0 0 0 0 0
49
+ -29.7679 28.2942 3.3576 H 0 0 0 0 0
50
+ -31.2014 29.0425 4.1034 H 0 0 0 0 0
51
+ -29.7142 29.9960 3.8794 H 0 0 0 0 0
52
+ -30.1036 26.0911 7.8175 H 0 0 0 0 0
53
+ -28.6698 27.1178 7.5704 H 0 0 0 0 0
54
+ -30.2294 27.8571 8.0086 H 0 0 0 0 0
55
+ -31.9420 27.3882 4.7803 H 0 0 0 0 0
56
+ -32.0494 26.2461 6.1423 H 0 0 0 0 0
57
+ -32.0540 28.0002 6.4488 H 0 0 0 0 0
58
+ -24.3115 29.9003 4.2878 H 0 0 0 0 0
59
+ -23.9586 28.8455 6.5046 H 0 0 0 0 0
60
+ -25.4739 29.8016 7.0306 H 0 0 0 0 0
61
+ -24.3330 31.6064 7.3364 H 0 0 0 0 0
62
+ -23.3185 31.3273 5.8387 H 0 0 0 0 0
63
+ -23.4807 31.1128 9.4119 H 0 0 0 0 0
64
+ -21.8004 30.1152 10.8056 H 0 0 0 0 0
65
+ -19.8934 29.0092 9.8153 H 0 0 0 0 0
66
+ -19.6693 28.9303 7.4113 H 0 0 0 0 0
67
+ -21.3602 29.9435 6.0175 H 0 0 0 0 0
68
+ -25.8183 30.6962 2.6322 H 0 0 0 0 0
69
+ -27.5031 32.3306 2.1100 H 0 0 0 0 0
70
+ -28.9219 33.1980 3.8625 H 0 0 0 0 0
71
+ -28.6473 32.4330 6.1352 H 0 0 0 0 0
72
+ -26.9571 30.7926 6.6701 H 0 0 0 0 0
73
+ 1 4 1 0 0 0
74
+ 1 3 2 0 0 0
75
+ 1 2 1 0 0 0
76
+ 2 19 1 0 0 0
77
+ 19 28 1 0 0 0
78
+ 19 20 1 0 0 0
79
+ 20 21 1 0 0 0
80
+ 21 22 1 0 0 0
81
+ 22 27 4 0 0 0
82
+ 22 23 4 0 0 0
83
+ 23 24 4 0 0 0
84
+ 24 25 4 0 0 0
85
+ 25 26 4 0 0 0
86
+ 26 27 4 0 0 0
87
+ 28 33 4 0 0 0
88
+ 28 29 4 0 0 0
89
+ 29 30 4 0 0 0
90
+ 30 31 4 0 0 0
91
+ 31 32 4 0 0 0
92
+ 32 33 4 0 0 0
93
+ 4 9 1 0 0 0
94
+ 4 5 1 0 0 0
95
+ 5 6 1 0 0 0
96
+ 6 7 1 0 0 0
97
+ 7 8 1 0 0 0
98
+ 8 9 1 0 0 0
99
+ 9 10 1 0 0 0
100
+ 10 12 1 0 0 0
101
+ 10 11 2 0 0 0
102
+ 12 14 1 0 0 0
103
+ 12 13 2 0 0 0
104
+ 14 18 1 0 0 0
105
+ 14 17 1 0 0 0
106
+ 14 15 1 0 0 0
107
+ 15 16 1 0 0 0
108
+ 4 34 1 0 0 0
109
+ 5 35 1 0 0 0
110
+ 5 36 1 0 0 0
111
+ 6 37 1 0 0 0
112
+ 6 38 1 0 0 0
113
+ 7 39 1 0 0 0
114
+ 7 40 1 0 0 0
115
+ 8 41 1 0 0 0
116
+ 8 42 1 0 0 0
117
+ 15 43 1 0 0 0
118
+ 15 44 1 0 0 0
119
+ 16 45 1 0 0 0
120
+ 16 46 1 0 0 0
121
+ 16 47 1 0 0 0
122
+ 17 48 1 0 0 0
123
+ 17 49 1 0 0 0
124
+ 17 50 1 0 0 0
125
+ 18 51 1 0 0 0
126
+ 18 52 1 0 0 0
127
+ 18 53 1 0 0 0
128
+ 19 54 1 0 0 0
129
+ 20 55 1 0 0 0
130
+ 20 56 1 0 0 0
131
+ 21 57 1 0 0 0
132
+ 21 58 1 0 0 0
133
+ 23 59 1 0 0 0
134
+ 24 60 1 0 0 0
135
+ 25 61 1 0 0 0
136
+ 26 62 1 0 0 0
137
+ 27 63 1 0 0 0
138
+ 29 64 1 0 0 0
139
+ 30 65 1 0 0 0
140
+ 31 66 1 0 0 0
141
+ 32 67 1 0 0 0
142
+ 33 68 1 0 0 0
143
+ M END
144
+ $$$$
1fkg/1fkg_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,835 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N GLY A 1 -15.891 16.244 9.702 1.00 0.00 N
3
+ ATOM 2 CA GLY A 1 -15.660 16.378 8.272 1.00 0.00 C
4
+ ATOM 3 C GLY A 1 -16.931 16.272 7.449 1.00 0.00 C
5
+ ATOM 4 O GLY A 1 -18.019 16.589 7.934 1.00 0.00 O
6
+ ATOM 5 N VAL A 2 -16.750 16.045 6.189 1.00 0.00 N
7
+ ATOM 6 CA VAL A 2 -17.883 15.845 5.293 1.00 0.00 C
8
+ ATOM 7 C VAL A 2 -17.742 14.507 4.571 1.00 0.00 C
9
+ ATOM 8 CB VAL A 2 -18.006 16.993 4.266 1.00 0.00 C
10
+ ATOM 9 O VAL A 2 -16.665 14.178 4.065 1.00 0.00 O
11
+ ATOM 10 CG1 VAL A 2 -16.741 17.094 3.415 1.00 0.00 C
12
+ ATOM 11 CG2 VAL A 2 -19.234 16.789 3.382 1.00 0.00 C
13
+ ATOM 12 N GLN A 3 -18.788 13.706 4.617 1.00 0.00 N
14
+ ATOM 13 CA GLN A 3 -18.890 12.487 3.820 1.00 0.00 C
15
+ ATOM 14 C GLN A 3 -19.730 12.719 2.566 1.00 0.00 C
16
+ ATOM 15 CB GLN A 3 -19.489 11.351 4.650 1.00 0.00 C
17
+ ATOM 16 O GLN A 3 -20.824 13.282 2.641 1.00 0.00 O
18
+ ATOM 17 CG GLN A 3 -18.626 10.933 5.833 1.00 0.00 C
19
+ ATOM 18 CD GLN A 3 -19.232 9.791 6.627 1.00 0.00 C
20
+ ATOM 19 NE2 GLN A 3 -18.495 9.300 7.616 1.00 0.00 N
21
+ ATOM 20 OE1 GLN A 3 -20.355 9.354 6.353 1.00 0.00 O
22
+ ATOM 21 N VAL A 4 -19.210 12.276 1.442 1.00 0.00 N
23
+ ATOM 22 CA VAL A 4 -19.898 12.416 0.162 1.00 0.00 C
24
+ ATOM 23 C VAL A 4 -20.265 11.037 -0.381 1.00 0.00 C
25
+ ATOM 24 CB VAL A 4 -19.035 13.181 -0.866 1.00 0.00 C
26
+ ATOM 25 O VAL A 4 -19.388 10.207 -0.632 1.00 0.00 O
27
+ ATOM 26 CG1 VAL A 4 -19.806 13.390 -2.168 1.00 0.00 C
28
+ ATOM 27 CG2 VAL A 4 -18.581 14.521 -0.289 1.00 0.00 C
29
+ ATOM 28 N GLU A 5 -21.512 10.781 -0.451 1.00 0.00 N
30
+ ATOM 29 CA GLU A 5 -22.018 9.534 -1.017 1.00 0.00 C
31
+ ATOM 30 C GLU A 5 -22.795 9.789 -2.305 1.00 0.00 C
32
+ ATOM 31 CB GLU A 5 -22.903 8.804 -0.004 1.00 0.00 C
33
+ ATOM 32 O GLU A 5 -23.809 10.490 -2.297 1.00 0.00 O
34
+ ATOM 33 CG GLU A 5 -23.389 7.443 -0.481 1.00 0.00 C
35
+ ATOM 34 CD GLU A 5 -24.393 6.799 0.463 1.00 0.00 C
36
+ ATOM 35 OE1 GLU A 5 -24.430 7.174 1.657 1.00 0.00 O
37
+ ATOM 36 OE2 GLU A 5 -25.148 5.913 0.004 1.00 0.00 O
38
+ ATOM 37 N THR A 6 -22.384 9.190 -3.374 1.00 0.00 N
39
+ ATOM 38 CA THR A 6 -23.009 9.413 -4.672 1.00 0.00 C
40
+ ATOM 39 C THR A 6 -24.383 8.752 -4.731 1.00 0.00 C
41
+ ATOM 40 CB THR A 6 -22.128 8.876 -5.816 1.00 0.00 C
42
+ ATOM 41 O THR A 6 -24.524 7.571 -4.408 1.00 0.00 O
43
+ ATOM 42 CG2 THR A 6 -22.798 9.086 -7.170 1.00 0.00 C
44
+ ATOM 43 OG1 THR A 6 -20.870 9.560 -5.805 1.00 0.00 O
45
+ ATOM 44 N ILE A 7 -25.370 9.488 -5.111 1.00 0.00 N
46
+ ATOM 45 CA ILE A 7 -26.708 8.975 -5.392 1.00 0.00 C
47
+ ATOM 46 C ILE A 7 -26.855 8.710 -6.888 1.00 0.00 C
48
+ ATOM 47 CB ILE A 7 -27.801 9.954 -4.910 1.00 0.00 C
49
+ ATOM 48 O ILE A 7 -27.328 7.646 -7.293 1.00 0.00 O
50
+ ATOM 49 CG1 ILE A 7 -27.721 10.139 -3.390 1.00 0.00 C
51
+ ATOM 50 CG2 ILE A 7 -29.190 9.462 -5.330 1.00 0.00 C
52
+ ATOM 51 CD1 ILE A 7 -28.584 11.275 -2.859 1.00 0.00 C
53
+ ATOM 52 N SER A 8 -26.427 9.581 -7.681 1.00 0.00 N
54
+ ATOM 53 CA SER A 8 -26.321 9.465 -9.132 1.00 0.00 C
55
+ ATOM 54 C SER A 8 -25.034 10.098 -9.646 1.00 0.00 C
56
+ ATOM 55 CB SER A 8 -27.526 10.118 -9.811 1.00 0.00 C
57
+ ATOM 56 O SER A 8 -24.622 11.157 -9.167 1.00 0.00 O
58
+ ATOM 57 OG SER A 8 -27.461 11.529 -9.702 1.00 0.00 O
59
+ ATOM 58 N PRO A 9 -24.428 9.451 -10.589 1.00 0.00 N
60
+ ATOM 59 CA PRO A 9 -23.135 9.962 -11.051 1.00 0.00 C
61
+ ATOM 60 C PRO A 9 -23.268 11.216 -11.910 1.00 0.00 C
62
+ ATOM 61 CB PRO A 9 -22.567 8.798 -11.867 1.00 0.00 C
63
+ ATOM 62 O PRO A 9 -24.323 11.453 -12.506 1.00 0.00 O
64
+ ATOM 63 CG PRO A 9 -23.767 8.097 -12.417 1.00 0.00 C
65
+ ATOM 64 CD PRO A 9 -24.867 8.162 -11.397 1.00 0.00 C
66
+ ATOM 65 N GLY A 10 -22.226 11.998 -11.883 1.00 0.00 N
67
+ ATOM 66 CA GLY A 10 -22.101 13.102 -12.822 1.00 0.00 C
68
+ ATOM 67 C GLY A 10 -21.321 12.738 -14.070 1.00 0.00 C
69
+ ATOM 68 O GLY A 10 -21.219 11.561 -14.424 1.00 0.00 O
70
+ ATOM 69 N ASP A 11 -20.732 13.799 -14.737 1.00 0.00 N
71
+ ATOM 70 CA ASP A 11 -19.975 13.565 -15.962 1.00 0.00 C
72
+ ATOM 71 C ASP A 11 -18.593 12.990 -15.653 1.00 0.00 C
73
+ ATOM 72 CB ASP A 11 -19.836 14.861 -16.765 1.00 0.00 C
74
+ ATOM 73 O ASP A 11 -17.886 12.540 -16.557 1.00 0.00 O
75
+ ATOM 74 CG ASP A 11 -19.055 15.935 -16.028 1.00 0.00 C
76
+ ATOM 75 OD1 ASP A 11 -18.521 15.656 -14.933 1.00 0.00 O
77
+ ATOM 76 OD2 ASP A 11 -18.978 17.070 -16.545 1.00 0.00 O
78
+ ATOM 77 N GLY A 12 -18.205 13.035 -14.352 1.00 0.00 N
79
+ ATOM 78 CA GLY A 12 -16.951 12.430 -13.931 1.00 0.00 C
80
+ ATOM 79 C GLY A 12 -15.730 13.173 -14.439 1.00 0.00 C
81
+ ATOM 80 O GLY A 12 -14.601 12.708 -14.274 1.00 0.00 O
82
+ ATOM 81 N ARG A 13 -15.931 14.422 -15.078 1.00 0.00 N
83
+ ATOM 82 CA ARG A 13 -14.835 15.121 -15.741 1.00 0.00 C
84
+ ATOM 83 C ARG A 13 -14.739 16.566 -15.265 1.00 0.00 C
85
+ ATOM 84 CB ARG A 13 -15.010 15.080 -17.260 1.00 0.00 C
86
+ ATOM 85 O ARG A 13 -13.650 17.141 -15.223 1.00 0.00 O
87
+ ATOM 86 CG ARG A 13 -14.921 13.682 -17.853 1.00 0.00 C
88
+ ATOM 87 CD ARG A 13 -15.162 13.691 -19.356 1.00 0.00 C
89
+ ATOM 88 NE ARG A 13 -15.224 12.338 -19.901 1.00 0.00 N
90
+ ATOM 89 NH1 ARG A 13 -15.649 13.007 -22.071 1.00 0.00 N
91
+ ATOM 90 NH2 ARG A 13 -15.488 10.777 -21.565 1.00 0.00 N
92
+ ATOM 91 CZ ARG A 13 -15.453 12.044 -21.177 1.00 0.00 C
93
+ ATOM 92 N THR A 14 -15.788 17.185 -15.048 1.00 0.00 N
94
+ ATOM 93 CA THR A 14 -15.846 18.605 -14.720 1.00 0.00 C
95
+ ATOM 94 C THR A 14 -16.106 18.805 -13.229 1.00 0.00 C
96
+ ATOM 95 CB THR A 14 -16.939 19.323 -15.534 1.00 0.00 C
97
+ ATOM 96 O THR A 14 -17.211 18.549 -12.746 1.00 0.00 O
98
+ ATOM 97 CG2 THR A 14 -16.780 20.838 -15.451 1.00 0.00 C
99
+ ATOM 98 OG1 THR A 14 -16.847 18.918 -16.905 1.00 0.00 O
100
+ ATOM 99 N PHE A 15 -15.091 19.265 -12.527 1.00 0.00 N
101
+ ATOM 100 CA PHE A 15 -15.174 19.528 -11.094 1.00 0.00 C
102
+ ATOM 101 C PHE A 15 -15.035 21.018 -10.809 1.00 0.00 C
103
+ ATOM 102 CB PHE A 15 -14.093 18.746 -10.340 1.00 0.00 C
104
+ ATOM 103 O PHE A 15 -14.336 21.732 -11.531 1.00 0.00 O
105
+ ATOM 104 CG PHE A 15 -14.261 17.252 -10.415 1.00 0.00 C
106
+ ATOM 105 CD1 PHE A 15 -14.948 16.565 -9.421 1.00 0.00 C
107
+ ATOM 106 CD2 PHE A 15 -13.731 16.535 -11.479 1.00 0.00 C
108
+ ATOM 107 CE1 PHE A 15 -15.104 15.183 -9.487 1.00 0.00 C
109
+ ATOM 108 CE2 PHE A 15 -13.884 15.153 -11.552 1.00 0.00 C
110
+ ATOM 109 CZ PHE A 15 -14.570 14.480 -10.555 1.00 0.00 C
111
+ ATOM 110 N PRO A 16 -15.751 21.449 -9.790 1.00 0.00 N
112
+ ATOM 111 CA PRO A 16 -15.618 22.866 -9.443 1.00 0.00 C
113
+ ATOM 112 C PRO A 16 -14.198 23.240 -9.023 1.00 0.00 C
114
+ ATOM 113 CB PRO A 16 -16.596 23.038 -8.278 1.00 0.00 C
115
+ ATOM 114 O PRO A 16 -13.520 22.453 -8.358 1.00 0.00 O
116
+ ATOM 115 CG PRO A 16 -17.466 21.823 -8.327 1.00 0.00 C
117
+ ATOM 116 CD PRO A 16 -16.692 20.708 -8.969 1.00 0.00 C
118
+ ATOM 117 N LYS A 17 -13.828 24.447 -9.323 1.00 0.00 N
119
+ ATOM 118 CA LYS A 17 -12.565 25.049 -8.907 1.00 0.00 C
120
+ ATOM 119 C LYS A 17 -12.802 26.293 -8.056 1.00 0.00 C
121
+ ATOM 120 CB LYS A 17 -11.710 25.402 -10.124 1.00 0.00 C
122
+ ATOM 121 O LYS A 17 -13.852 26.931 -8.160 1.00 0.00 O
123
+ ATOM 122 CG LYS A 17 -11.370 24.211 -11.009 1.00 0.00 C
124
+ ATOM 123 CD LYS A 17 -10.527 24.627 -12.207 1.00 0.00 C
125
+ ATOM 124 CE LYS A 17 -10.253 23.451 -13.135 1.00 0.00 C
126
+ ATOM 125 NZ LYS A 17 -9.482 23.867 -14.344 1.00 0.00 N
127
+ ATOM 126 N ARG A 18 -11.838 26.550 -7.294 1.00 0.00 N
128
+ ATOM 127 CA ARG A 18 -11.917 27.760 -6.483 1.00 0.00 C
129
+ ATOM 128 C ARG A 18 -12.224 28.979 -7.346 1.00 0.00 C
130
+ ATOM 129 CB ARG A 18 -10.613 27.978 -5.714 1.00 0.00 C
131
+ ATOM 130 O ARG A 18 -11.621 29.162 -8.407 1.00 0.00 O
132
+ ATOM 131 CG ARG A 18 -10.681 29.101 -4.690 1.00 0.00 C
133
+ ATOM 132 CD ARG A 18 -9.374 29.246 -3.924 1.00 0.00 C
134
+ ATOM 133 NE ARG A 18 -9.432 30.341 -2.961 1.00 0.00 N
135
+ ATOM 134 NH1 ARG A 18 -10.018 29.007 -1.168 1.00 0.00 N
136
+ ATOM 135 NH2 ARG A 18 -9.762 31.267 -0.885 1.00 0.00 N
137
+ ATOM 136 CZ ARG A 18 -9.737 30.203 -1.673 1.00 0.00 C
138
+ ATOM 137 N GLY A 19 -13.235 29.799 -6.878 1.00 0.00 N
139
+ ATOM 138 CA GLY A 19 -13.605 31.017 -7.580 1.00 0.00 C
140
+ ATOM 139 C GLY A 19 -14.744 30.817 -8.562 1.00 0.00 C
141
+ ATOM 140 O GLY A 19 -15.265 31.785 -9.122 1.00 0.00 O
142
+ ATOM 141 N GLN A 20 -15.082 29.586 -8.763 1.00 0.00 N
143
+ ATOM 142 CA GLN A 20 -16.193 29.293 -9.661 1.00 0.00 C
144
+ ATOM 143 C GLN A 20 -17.520 29.275 -8.908 1.00 0.00 C
145
+ ATOM 144 CB GLN A 20 -15.974 27.954 -10.370 1.00 0.00 C
146
+ ATOM 145 O GLN A 20 -17.564 28.925 -7.727 1.00 0.00 O
147
+ ATOM 146 CG GLN A 20 -14.809 27.962 -11.349 1.00 0.00 C
148
+ ATOM 147 CD GLN A 20 -14.678 26.659 -12.116 1.00 0.00 C
149
+ ATOM 148 NE2 GLN A 20 -14.636 26.751 -13.440 1.00 0.00 N
150
+ ATOM 149 OE1 GLN A 20 -14.615 25.578 -11.522 1.00 0.00 O
151
+ ATOM 150 N THR A 21 -18.558 29.733 -9.579 1.00 0.00 N
152
+ ATOM 151 CA THR A 21 -19.903 29.685 -9.017 1.00 0.00 C
153
+ ATOM 152 C THR A 21 -20.537 28.316 -9.247 1.00 0.00 C
154
+ ATOM 153 CB THR A 21 -20.802 30.779 -9.623 1.00 0.00 C
155
+ ATOM 154 O THR A 21 -20.636 27.856 -10.387 1.00 0.00 O
156
+ ATOM 155 CG2 THR A 21 -22.215 30.708 -9.053 1.00 0.00 C
157
+ ATOM 156 OG1 THR A 21 -20.244 32.065 -9.328 1.00 0.00 O
158
+ ATOM 157 N CYS A 22 -20.924 27.691 -8.191 1.00 0.00 N
159
+ ATOM 158 CA CYS A 22 -21.640 26.420 -8.222 1.00 0.00 C
160
+ ATOM 159 C CYS A 22 -23.147 26.642 -8.194 1.00 0.00 C
161
+ ATOM 160 CB CYS A 22 -21.222 25.541 -7.043 1.00 0.00 C
162
+ ATOM 161 O CYS A 22 -23.651 27.405 -7.368 1.00 0.00 O
163
+ ATOM 162 SG CYS A 22 -19.452 25.183 -6.992 1.00 0.00 S
164
+ ATOM 163 N VAL A 23 -23.797 26.057 -9.125 1.00 0.00 N
165
+ ATOM 164 CA VAL A 23 -25.256 26.077 -9.170 1.00 0.00 C
166
+ ATOM 165 C VAL A 23 -25.804 24.710 -8.768 1.00 0.00 C
167
+ ATOM 166 CB VAL A 23 -25.775 26.468 -10.573 1.00 0.00 C
168
+ ATOM 167 O VAL A 23 -25.536 23.707 -9.434 1.00 0.00 O
169
+ ATOM 168 CG1 VAL A 23 -27.293 26.625 -10.561 1.00 0.00 C
170
+ ATOM 169 CG2 VAL A 23 -25.103 27.755 -11.050 1.00 0.00 C
171
+ ATOM 170 N VAL A 24 -26.606 24.683 -7.713 1.00 0.00 N
172
+ ATOM 171 CA VAL A 24 -27.010 23.397 -7.156 1.00 0.00 C
173
+ ATOM 172 C VAL A 24 -28.496 23.428 -6.803 1.00 0.00 C
174
+ ATOM 173 CB VAL A 24 -26.174 23.030 -5.908 1.00 0.00 C
175
+ ATOM 174 O VAL A 24 -29.075 24.502 -6.628 1.00 0.00 O
176
+ ATOM 175 CG1 VAL A 24 -24.685 22.995 -6.247 1.00 0.00 C
177
+ ATOM 176 CG2 VAL A 24 -26.444 24.021 -4.776 1.00 0.00 C
178
+ ATOM 177 N HIS A 25 -29.095 22.298 -6.789 1.00 0.00 N
179
+ ATOM 178 CA HIS A 25 -30.288 22.035 -5.992 1.00 0.00 C
180
+ ATOM 179 C HIS A 25 -29.955 21.197 -4.762 1.00 0.00 C
181
+ ATOM 180 CB HIS A 25 -31.351 21.329 -6.835 1.00 0.00 C
182
+ ATOM 181 O HIS A 25 -29.045 20.366 -4.799 1.00 0.00 O
183
+ ATOM 182 CG HIS A 25 -32.264 22.268 -7.559 1.00 0.00 C
184
+ ATOM 183 CD2 HIS A 25 -32.575 22.369 -8.872 1.00 0.00 C
185
+ ATOM 184 ND1 HIS A 25 -32.977 23.256 -6.915 1.00 0.00 N
186
+ ATOM 185 CE1 HIS A 25 -33.690 23.925 -7.804 1.00 0.00 C
187
+ ATOM 186 NE2 HIS A 25 -33.465 23.407 -9.000 1.00 0.00 N
188
+ ATOM 187 N TYR A 26 -30.822 21.441 -3.688 1.00 0.00 N
189
+ ATOM 188 CA TYR A 26 -30.516 20.685 -2.478 1.00 0.00 C
190
+ ATOM 189 C TYR A 26 -31.749 20.552 -1.592 1.00 0.00 C
191
+ ATOM 190 CB TYR A 26 -29.383 21.358 -1.696 1.00 0.00 C
192
+ ATOM 191 O TYR A 26 -32.706 21.318 -1.729 1.00 0.00 O
193
+ ATOM 192 CG TYR A 26 -29.802 22.626 -0.992 1.00 0.00 C
194
+ ATOM 193 CD1 TYR A 26 -29.756 23.856 -1.644 1.00 0.00 C
195
+ ATOM 194 CD2 TYR A 26 -30.241 22.598 0.327 1.00 0.00 C
196
+ ATOM 195 CE1 TYR A 26 -30.139 25.028 -0.999 1.00 0.00 C
197
+ ATOM 196 CE2 TYR A 26 -30.625 23.762 0.983 1.00 0.00 C
198
+ ATOM 197 OH TYR A 26 -30.951 26.127 0.956 1.00 0.00 O
199
+ ATOM 198 CZ TYR A 26 -30.571 24.971 0.313 1.00 0.00 C
200
+ ATOM 199 N THR A 27 -31.664 19.661 -0.768 1.00 0.00 N
201
+ ATOM 200 CA THR A 27 -32.535 19.478 0.388 1.00 0.00 C
202
+ ATOM 201 C THR A 27 -31.715 19.204 1.645 1.00 0.00 C
203
+ ATOM 202 CB THR A 27 -33.530 18.325 0.160 1.00 0.00 C
204
+ ATOM 203 O THR A 27 -30.874 18.302 1.661 1.00 0.00 O
205
+ ATOM 204 CG2 THR A 27 -34.473 18.169 1.349 1.00 0.00 C
206
+ ATOM 205 OG1 THR A 27 -34.303 18.595 -1.016 1.00 0.00 O
207
+ ATOM 206 N GLY A 28 -31.968 20.007 2.627 1.00 0.00 N
208
+ ATOM 207 CA GLY A 28 -31.252 19.881 3.887 1.00 0.00 C
209
+ ATOM 208 C GLY A 28 -32.107 19.312 5.003 1.00 0.00 C
210
+ ATOM 209 O GLY A 28 -33.247 19.738 5.198 1.00 0.00 O
211
+ ATOM 210 N MET A 29 -31.504 18.447 5.719 1.00 0.00 N
212
+ ATOM 211 CA MET A 29 -32.192 17.748 6.800 1.00 0.00 C
213
+ ATOM 212 C MET A 29 -31.287 17.604 8.019 1.00 0.00 C
214
+ ATOM 213 CB MET A 29 -32.663 16.369 6.335 1.00 0.00 C
215
+ ATOM 214 O MET A 29 -30.061 17.623 7.894 1.00 0.00 O
216
+ ATOM 215 CG MET A 29 -33.668 16.417 5.195 1.00 0.00 C
217
+ ATOM 216 SD MET A 29 -33.904 14.782 4.396 1.00 0.00 S
218
+ ATOM 217 CE MET A 29 -32.397 14.696 3.390 1.00 0.00 C
219
+ ATOM 218 N LEU A 30 -31.940 17.472 9.171 1.00 0.00 N
220
+ ATOM 219 CA LEU A 30 -31.237 16.999 10.359 1.00 0.00 C
221
+ ATOM 220 C LEU A 30 -31.035 15.488 10.305 1.00 0.00 C
222
+ ATOM 221 CB LEU A 30 -32.008 17.377 11.625 1.00 0.00 C
223
+ ATOM 222 O LEU A 30 -31.606 14.811 9.447 1.00 0.00 O
224
+ ATOM 223 CG LEU A 30 -32.279 18.868 11.834 1.00 0.00 C
225
+ ATOM 224 CD1 LEU A 30 -33.168 19.079 13.056 1.00 0.00 C
226
+ ATOM 225 CD2 LEU A 30 -30.969 19.635 11.981 1.00 0.00 C
227
+ ATOM 226 N GLU A 31 -30.256 15.074 11.180 1.00 0.00 N
228
+ ATOM 227 CA GLU A 31 -29.915 13.655 11.197 1.00 0.00 C
229
+ ATOM 228 C GLU A 31 -31.163 12.788 11.338 1.00 0.00 C
230
+ ATOM 229 CB GLU A 31 -28.932 13.351 12.330 1.00 0.00 C
231
+ ATOM 230 O GLU A 31 -31.210 11.669 10.822 1.00 0.00 O
232
+ ATOM 231 CG GLU A 31 -28.321 11.958 12.259 1.00 0.00 C
233
+ ATOM 232 CD GLU A 31 -27.311 11.689 13.363 1.00 0.00 C
234
+ ATOM 233 OE1 GLU A 31 -27.296 12.436 14.368 1.00 0.00 O
235
+ ATOM 234 OE2 GLU A 31 -26.528 10.723 13.223 1.00 0.00 O
236
+ ATOM 235 N ASP A 32 -32.174 13.282 11.969 1.00 0.00 N
237
+ ATOM 236 CA ASP A 32 -33.381 12.492 12.183 1.00 0.00 C
238
+ ATOM 237 C ASP A 32 -34.309 12.568 10.971 1.00 0.00 C
239
+ ATOM 238 CB ASP A 32 -34.118 12.966 13.437 1.00 0.00 C
240
+ ATOM 239 O ASP A 32 -35.418 12.031 10.998 1.00 0.00 O
241
+ ATOM 240 CG ASP A 32 -34.550 14.419 13.358 1.00 0.00 C
242
+ ATOM 241 OD1 ASP A 32 -34.336 15.063 12.309 1.00 0.00 O
243
+ ATOM 242 OD2 ASP A 32 -35.109 14.926 14.355 1.00 0.00 O
244
+ ATOM 243 N GLY A 33 -33.893 13.276 9.944 1.00 0.00 N
245
+ ATOM 244 CA GLY A 33 -34.652 13.300 8.704 1.00 0.00 C
246
+ ATOM 245 C GLY A 33 -35.537 14.525 8.570 1.00 0.00 C
247
+ ATOM 246 O GLY A 33 -36.182 14.721 7.539 1.00 0.00 O
248
+ ATOM 247 N LYS A 34 -35.603 15.330 9.588 1.00 0.00 N
249
+ ATOM 248 CA LYS A 34 -36.421 16.538 9.535 1.00 0.00 C
250
+ ATOM 249 C LYS A 34 -35.833 17.559 8.565 1.00 0.00 C
251
+ ATOM 250 CB LYS A 34 -36.558 17.156 10.927 1.00 0.00 C
252
+ ATOM 251 O LYS A 34 -34.709 18.028 8.756 1.00 0.00 O
253
+ ATOM 252 CG LYS A 34 -37.473 18.372 10.976 1.00 0.00 C
254
+ ATOM 253 CD LYS A 34 -37.619 18.904 12.396 1.00 0.00 C
255
+ ATOM 254 CE LYS A 34 -38.423 20.197 12.430 1.00 0.00 C
256
+ ATOM 255 NZ LYS A 34 -38.605 20.699 13.825 1.00 0.00 N
257
+ ATOM 256 N LYS A 35 -36.599 17.799 7.564 1.00 0.00 N
258
+ ATOM 257 CA LYS A 35 -36.195 18.782 6.563 1.00 0.00 C
259
+ ATOM 258 C LYS A 35 -36.230 20.195 7.136 1.00 0.00 C
260
+ ATOM 259 CB LYS A 35 -37.095 18.694 5.329 1.00 0.00 C
261
+ ATOM 260 O LYS A 35 -37.205 20.586 7.782 1.00 0.00 O
262
+ ATOM 261 CG LYS A 35 -36.671 19.606 4.188 1.00 0.00 C
263
+ ATOM 262 CD LYS A 35 -37.513 19.369 2.941 1.00 0.00 C
264
+ ATOM 263 CE LYS A 35 -38.930 19.896 3.114 1.00 0.00 C
265
+ ATOM 264 NZ LYS A 35 -39.705 19.834 1.839 1.00 0.00 N
266
+ ATOM 265 N PHE A 36 -35.140 20.916 6.838 1.00 0.00 N
267
+ ATOM 266 CA PHE A 36 -35.171 22.285 7.337 1.00 0.00 C
268
+ ATOM 267 C PHE A 36 -35.034 23.282 6.192 1.00 0.00 C
269
+ ATOM 268 CB PHE A 36 -34.058 22.510 8.364 1.00 0.00 C
270
+ ATOM 269 O PHE A 36 -35.317 24.470 6.360 1.00 0.00 O
271
+ ATOM 270 CG PHE A 36 -32.674 22.273 7.822 1.00 0.00 C
272
+ ATOM 271 CD1 PHE A 36 -32.009 21.079 8.071 1.00 0.00 C
273
+ ATOM 272 CD2 PHE A 36 -32.038 23.245 7.060 1.00 0.00 C
274
+ ATOM 273 CE1 PHE A 36 -30.729 20.856 7.570 1.00 0.00 C
275
+ ATOM 274 CE2 PHE A 36 -30.759 23.030 6.555 1.00 0.00 C
276
+ ATOM 275 CZ PHE A 36 -30.106 21.835 6.813 1.00 0.00 C
277
+ ATOM 276 N ASP A 37 -34.590 22.872 5.009 1.00 0.00 N
278
+ ATOM 277 CA ASP A 37 -34.469 23.767 3.862 1.00 0.00 C
279
+ ATOM 278 C ASP A 37 -34.380 22.979 2.557 1.00 0.00 C
280
+ ATOM 279 CB ASP A 37 -33.244 24.671 4.015 1.00 0.00 C
281
+ ATOM 280 O ASP A 37 -33.921 21.835 2.547 1.00 0.00 O
282
+ ATOM 281 CG ASP A 37 -33.277 25.876 3.092 1.00 0.00 C
283
+ ATOM 282 OD1 ASP A 37 -34.367 26.235 2.596 1.00 0.00 O
284
+ ATOM 283 OD2 ASP A 37 -32.204 26.470 2.855 1.00 0.00 O
285
+ ATOM 284 N SER A 38 -34.880 23.671 1.508 1.00 0.00 N
286
+ ATOM 285 CA SER A 38 -34.826 23.033 0.196 1.00 0.00 C
287
+ ATOM 286 C SER A 38 -34.943 24.061 -0.925 1.00 0.00 C
288
+ ATOM 287 CB SER A 38 -35.938 21.992 0.061 1.00 0.00 C
289
+ ATOM 288 O SER A 38 -35.914 24.819 -0.979 1.00 0.00 O
290
+ ATOM 289 OG SER A 38 -35.894 21.371 -1.213 1.00 0.00 O
291
+ ATOM 290 N SER A 39 -34.022 24.085 -1.824 1.00 0.00 N
292
+ ATOM 291 CA SER A 39 -34.096 24.927 -3.014 1.00 0.00 C
293
+ ATOM 292 C SER A 39 -35.149 24.412 -3.991 1.00 0.00 C
294
+ ATOM 293 CB SER A 39 -32.736 24.998 -3.708 1.00 0.00 C
295
+ ATOM 294 O SER A 39 -35.686 25.177 -4.793 1.00 0.00 O
296
+ ATOM 295 OG SER A 39 -32.320 23.711 -4.131 1.00 0.00 O
297
+ ATOM 296 N ARG A 40 -35.385 23.210 -3.924 1.00 0.00 N
298
+ ATOM 297 CA ARG A 40 -36.373 22.581 -4.796 1.00 0.00 C
299
+ ATOM 298 C ARG A 40 -37.777 23.086 -4.485 1.00 0.00 C
300
+ ATOM 299 CB ARG A 40 -36.319 21.058 -4.658 1.00 0.00 C
301
+ ATOM 300 O ARG A 40 -38.582 23.299 -5.393 1.00 0.00 O
302
+ ATOM 301 CG ARG A 40 -35.016 20.442 -5.138 1.00 0.00 C
303
+ ATOM 302 CD ARG A 40 -35.055 18.920 -5.073 1.00 0.00 C
304
+ ATOM 303 NE ARG A 40 -33.763 18.333 -5.419 1.00 0.00 N
305
+ ATOM 304 NH1 ARG A 40 -34.037 18.562 -7.702 1.00 0.00 N
306
+ ATOM 305 NH2 ARG A 40 -32.120 17.630 -6.860 1.00 0.00 N
307
+ ATOM 306 CZ ARG A 40 -33.310 18.177 -6.659 1.00 0.00 C
308
+ ATOM 307 N ASP A 41 -38.019 23.278 -3.241 1.00 0.00 N
309
+ ATOM 308 CA ASP A 41 -39.330 23.767 -2.824 1.00 0.00 C
310
+ ATOM 309 C ASP A 41 -39.606 25.155 -3.397 1.00 0.00 C
311
+ ATOM 310 CB ASP A 41 -39.430 23.798 -1.298 1.00 0.00 C
312
+ ATOM 311 O ASP A 41 -40.755 25.497 -3.684 1.00 0.00 O
313
+ ATOM 312 CG ASP A 41 -39.465 22.412 -0.678 1.00 0.00 C
314
+ ATOM 313 OD1 ASP A 41 -39.673 21.421 -1.411 1.00 0.00 O
315
+ ATOM 314 OD2 ASP A 41 -39.287 22.310 0.555 1.00 0.00 O
316
+ ATOM 315 N ARG A 42 -38.598 25.941 -3.617 1.00 0.00 N
317
+ ATOM 316 CA ARG A 42 -38.717 27.306 -4.120 1.00 0.00 C
318
+ ATOM 317 C ARG A 42 -38.506 27.354 -5.630 1.00 0.00 C
319
+ ATOM 318 CB ARG A 42 -37.715 28.226 -3.420 1.00 0.00 C
320
+ ATOM 319 O ARG A 42 -38.601 28.420 -6.241 1.00 0.00 O
321
+ ATOM 320 CG ARG A 42 -37.938 28.353 -1.921 1.00 0.00 C
322
+ ATOM 321 CD ARG A 42 -36.998 29.375 -1.297 1.00 0.00 C
323
+ ATOM 322 NE ARG A 42 -35.605 28.944 -1.376 1.00 0.00 N
324
+ ATOM 323 NH1 ARG A 42 -35.586 27.920 0.694 1.00 0.00 N
325
+ ATOM 324 NH2 ARG A 42 -33.698 27.923 -0.605 1.00 0.00 N
326
+ ATOM 325 CZ ARG A 42 -34.966 28.264 -0.429 1.00 0.00 C
327
+ ATOM 326 N ASN A 43 -38.241 26.114 -6.159 1.00 0.00 N
328
+ ATOM 327 CA ASN A 43 -37.947 25.995 -7.583 1.00 0.00 C
329
+ ATOM 328 C ASN A 43 -36.916 27.027 -8.032 1.00 0.00 C
330
+ ATOM 329 CB ASN A 43 -39.229 26.132 -8.409 1.00 0.00 C
331
+ ATOM 330 O ASN A 43 -37.078 27.659 -9.076 1.00 0.00 O
332
+ ATOM 331 CG ASN A 43 -39.092 25.545 -9.800 1.00 0.00 C
333
+ ATOM 332 ND2 ASN A 43 -39.839 26.093 -10.751 1.00 0.00 N
334
+ ATOM 333 OD1 ASN A 43 -38.322 24.607 -10.019 1.00 0.00 O
335
+ ATOM 334 N LYS A 44 -35.992 27.255 -7.190 1.00 0.00 N
336
+ ATOM 335 CA LYS A 44 -34.899 28.178 -7.480 1.00 0.00 C
337
+ ATOM 336 C LYS A 44 -33.561 27.611 -7.013 1.00 0.00 C
338
+ ATOM 337 CB LYS A 44 -35.152 29.534 -6.820 1.00 0.00 C
339
+ ATOM 338 O LYS A 44 -33.340 27.439 -5.811 1.00 0.00 O
340
+ ATOM 339 CG LYS A 44 -34.169 30.618 -7.236 1.00 0.00 C
341
+ ATOM 340 CD LYS A 44 -34.504 31.955 -6.588 1.00 0.00 C
342
+ ATOM 341 CE LYS A 44 -33.496 33.031 -6.968 1.00 0.00 C
343
+ ATOM 342 NZ LYS A 44 -33.825 34.346 -6.340 1.00 0.00 N
344
+ ATOM 343 N PRO A 45 -32.712 27.327 -8.009 1.00 0.00 N
345
+ ATOM 344 CA PRO A 45 -31.409 26.779 -7.625 1.00 0.00 C
346
+ ATOM 345 C PRO A 45 -30.613 27.725 -6.729 1.00 0.00 C
347
+ ATOM 346 CB PRO A 45 -30.703 26.575 -8.967 1.00 0.00 C
348
+ ATOM 347 O PRO A 45 -30.783 28.944 -6.807 1.00 0.00 O
349
+ ATOM 348 CG PRO A 45 -31.806 26.508 -9.973 1.00 0.00 C
350
+ ATOM 349 CD PRO A 45 -32.948 27.351 -9.486 1.00 0.00 C
351
+ ATOM 350 N PHE A 46 -29.851 27.170 -5.835 1.00 0.00 N
352
+ ATOM 351 CA PHE A 46 -28.937 27.882 -4.949 1.00 0.00 C
353
+ ATOM 352 C PHE A 46 -27.570 28.049 -5.603 1.00 0.00 C
354
+ ATOM 353 CB PHE A 46 -28.792 27.141 -3.616 1.00 0.00 C
355
+ ATOM 354 O PHE A 46 -27.048 27.114 -6.211 1.00 0.00 O
356
+ ATOM 355 CG PHE A 46 -27.891 27.835 -2.631 1.00 0.00 C
357
+ ATOM 356 CD1 PHE A 46 -28.286 29.018 -2.020 1.00 0.00 C
358
+ ATOM 357 CD2 PHE A 46 -26.648 27.302 -2.314 1.00 0.00 C
359
+ ATOM 358 CE1 PHE A 46 -27.454 29.663 -1.107 1.00 0.00 C
360
+ ATOM 359 CE2 PHE A 46 -25.811 27.940 -1.403 1.00 0.00 C
361
+ ATOM 360 CZ PHE A 46 -26.215 29.122 -0.802 1.00 0.00 C
362
+ ATOM 361 N LYS A 47 -27.054 29.294 -5.585 1.00 0.00 N
363
+ ATOM 362 CA LYS A 47 -25.750 29.600 -6.167 1.00 0.00 C
364
+ ATOM 363 C LYS A 47 -24.762 30.050 -5.095 1.00 0.00 C
365
+ ATOM 364 CB LYS A 47 -25.882 30.678 -7.244 1.00 0.00 C
366
+ ATOM 365 O LYS A 47 -25.114 30.826 -4.204 1.00 0.00 O
367
+ ATOM 366 CG LYS A 47 -26.804 30.296 -8.392 1.00 0.00 C
368
+ ATOM 367 CD LYS A 47 -26.788 31.347 -9.495 1.00 0.00 C
369
+ ATOM 368 CE LYS A 47 -27.711 30.966 -10.645 1.00 0.00 C
370
+ ATOM 369 NZ LYS A 47 -27.526 31.864 -11.824 1.00 0.00 N
371
+ ATOM 370 N PHE A 48 -23.543 29.576 -5.156 1.00 0.00 N
372
+ ATOM 371 CA PHE A 48 -22.476 30.043 -4.279 1.00 0.00 C
373
+ ATOM 372 C PHE A 48 -21.122 29.942 -4.971 1.00 0.00 C
374
+ ATOM 373 CB PHE A 48 -22.460 29.239 -2.975 1.00 0.00 C
375
+ ATOM 374 O PHE A 48 -20.941 29.124 -5.876 1.00 0.00 O
376
+ ATOM 375 CG PHE A 48 -21.989 27.819 -3.144 1.00 0.00 C
377
+ ATOM 376 CD1 PHE A 48 -22.872 26.821 -3.535 1.00 0.00 C
378
+ ATOM 377 CD2 PHE A 48 -20.662 27.483 -2.911 1.00 0.00 C
379
+ ATOM 378 CE1 PHE A 48 -22.440 25.506 -3.692 1.00 0.00 C
380
+ ATOM 379 CE2 PHE A 48 -20.222 26.172 -3.064 1.00 0.00 C
381
+ ATOM 380 CZ PHE A 48 -21.113 25.184 -3.454 1.00 0.00 C
382
+ ATOM 381 N MET A 49 -20.243 30.795 -4.585 1.00 0.00 N
383
+ ATOM 382 CA MET A 49 -18.884 30.768 -5.117 1.00 0.00 C
384
+ ATOM 383 C MET A 49 -17.972 29.922 -4.235 1.00 0.00 C
385
+ ATOM 384 CB MET A 49 -18.325 32.186 -5.237 1.00 0.00 C
386
+ ATOM 385 O MET A 49 -17.870 30.160 -3.030 1.00 0.00 O
387
+ ATOM 386 CG MET A 49 -17.032 32.271 -6.031 1.00 0.00 C
388
+ ATOM 387 SD MET A 49 -16.465 34.000 -6.271 1.00 0.00 S
389
+ ATOM 388 CE MET A 49 -17.624 34.540 -7.557 1.00 0.00 C
390
+ ATOM 389 N LEU A 50 -17.364 28.944 -4.870 1.00 0.00 N
391
+ ATOM 390 CA LEU A 50 -16.476 28.055 -4.128 1.00 0.00 C
392
+ ATOM 391 C LEU A 50 -15.233 28.799 -3.653 1.00 0.00 C
393
+ ATOM 392 CB LEU A 50 -16.070 26.860 -4.995 1.00 0.00 C
394
+ ATOM 393 O LEU A 50 -14.612 29.535 -4.424 1.00 0.00 O
395
+ ATOM 394 CG LEU A 50 -15.422 25.683 -4.265 1.00 0.00 C
396
+ ATOM 395 CD1 LEU A 50 -16.444 24.982 -3.377 1.00 0.00 C
397
+ ATOM 396 CD2 LEU A 50 -14.813 24.704 -5.263 1.00 0.00 C
398
+ ATOM 397 N GLY A 51 -14.819 28.573 -2.437 1.00 0.00 N
399
+ ATOM 398 CA GLY A 51 -13.586 29.122 -1.897 1.00 0.00 C
400
+ ATOM 399 C GLY A 51 -13.764 30.498 -1.284 1.00 0.00 C
401
+ ATOM 400 O GLY A 51 -12.800 31.101 -0.808 1.00 0.00 O
402
+ ATOM 401 N LYS A 52 -14.974 30.973 -1.291 1.00 0.00 N
403
+ ATOM 402 CA LYS A 52 -15.209 32.313 -0.760 1.00 0.00 C
404
+ ATOM 403 C LYS A 52 -15.888 32.253 0.604 1.00 0.00 C
405
+ ATOM 404 CB LYS A 52 -16.056 33.134 -1.733 1.00 0.00 C
406
+ ATOM 405 O LYS A 52 -16.338 33.276 1.125 1.00 0.00 O
407
+ ATOM 406 CG LYS A 52 -15.339 33.499 -3.025 1.00 0.00 C
408
+ ATOM 407 CD LYS A 52 -14.191 34.467 -2.772 1.00 0.00 C
409
+ ATOM 408 CE LYS A 52 -13.532 34.905 -4.073 1.00 0.00 C
410
+ ATOM 409 NZ LYS A 52 -12.353 35.787 -3.827 1.00 0.00 N
411
+ ATOM 410 N GLN A 53 -15.978 31.006 1.135 1.00 0.00 N
412
+ ATOM 411 CA GLN A 53 -16.567 30.800 2.455 1.00 0.00 C
413
+ ATOM 412 C GLN A 53 -17.987 31.355 2.515 1.00 0.00 C
414
+ ATOM 413 CB GLN A 53 -15.703 31.451 3.536 1.00 0.00 C
415
+ ATOM 414 O GLN A 53 -18.401 31.906 3.537 1.00 0.00 O
416
+ ATOM 415 CG GLN A 53 -14.327 30.817 3.689 1.00 0.00 C
417
+ ATOM 416 CD GLN A 53 -13.520 31.430 4.818 1.00 0.00 C
418
+ ATOM 417 NE2 GLN A 53 -12.206 31.238 4.779 1.00 0.00 N
419
+ ATOM 418 OE1 GLN A 53 -14.074 32.072 5.717 1.00 0.00 O
420
+ ATOM 419 N GLU A 54 -18.743 31.276 1.426 1.00 0.00 N
421
+ ATOM 420 CA GLU A 54 -20.135 31.716 1.368 1.00 0.00 C
422
+ ATOM 421 C GLU A 54 -21.067 30.680 1.988 1.00 0.00 C
423
+ ATOM 422 CB GLU A 54 -20.550 31.999 -0.078 1.00 0.00 C
424
+ ATOM 423 O GLU A 54 -22.222 30.981 2.296 1.00 0.00 O
425
+ ATOM 424 CG GLU A 54 -19.835 33.190 -0.700 1.00 0.00 C
426
+ ATOM 425 CD GLU A 54 -20.243 33.447 -2.142 1.00 0.00 C
427
+ ATOM 426 OE1 GLU A 54 -20.874 32.561 -2.761 1.00 0.00 O
428
+ ATOM 427 OE2 GLU A 54 -19.928 34.543 -2.657 1.00 0.00 O
429
+ ATOM 428 N VAL A 55 -20.548 29.479 2.178 1.00 0.00 N
430
+ ATOM 429 CA VAL A 55 -21.318 28.369 2.732 1.00 0.00 C
431
+ ATOM 430 C VAL A 55 -20.513 27.680 3.831 1.00 0.00 C
432
+ ATOM 431 CB VAL A 55 -21.710 27.351 1.638 1.00 0.00 C
433
+ ATOM 432 O VAL A 55 -19.320 27.945 3.996 1.00 0.00 O
434
+ ATOM 433 CG1 VAL A 55 -22.674 27.979 0.634 1.00 0.00 C
435
+ ATOM 434 CG2 VAL A 55 -20.464 26.823 0.929 1.00 0.00 C
436
+ ATOM 435 N ILE A 56 -21.253 26.836 4.629 1.00 0.00 N
437
+ ATOM 436 CA ILE A 56 -20.565 26.121 5.699 1.00 0.00 C
438
+ ATOM 437 C ILE A 56 -19.413 25.304 5.116 1.00 0.00 C
439
+ ATOM 438 CB ILE A 56 -21.531 25.203 6.480 1.00 0.00 C
440
+ ATOM 439 O ILE A 56 -19.431 24.950 3.934 1.00 0.00 O
441
+ ATOM 440 CG1 ILE A 56 -22.219 24.218 5.527 1.00 0.00 C
442
+ ATOM 441 CG2 ILE A 56 -22.564 26.035 7.246 1.00 0.00 C
443
+ ATOM 442 CD1 ILE A 56 -23.109 23.200 6.226 1.00 0.00 C
444
+ ATOM 443 N ARG A 57 -18.423 25.075 5.878 1.00 0.00 N
445
+ ATOM 444 CA ARG A 57 -17.215 24.369 5.464 1.00 0.00 C
446
+ ATOM 445 C ARG A 57 -17.558 23.040 4.800 1.00 0.00 C
447
+ ATOM 446 CB ARG A 57 -16.293 24.134 6.662 1.00 0.00 C
448
+ ATOM 447 O ARG A 57 -16.924 22.649 3.817 1.00 0.00 O
449
+ ATOM 448 CG ARG A 57 -14.962 23.494 6.299 1.00 0.00 C
450
+ ATOM 449 CD ARG A 57 -14.015 23.449 7.491 1.00 0.00 C
451
+ ATOM 450 NE ARG A 57 -12.760 22.782 7.155 1.00 0.00 N
452
+ ATOM 451 NH1 ARG A 57 -11.828 23.030 9.255 1.00 0.00 N
453
+ ATOM 452 NH2 ARG A 57 -10.653 21.978 7.591 1.00 0.00 N
454
+ ATOM 453 CZ ARG A 57 -11.750 22.599 8.001 1.00 0.00 C
455
+ ATOM 454 N GLY A 58 -18.476 22.242 5.322 1.00 0.00 N
456
+ ATOM 455 CA GLY A 58 -18.891 20.968 4.756 1.00 0.00 C
457
+ ATOM 456 C GLY A 58 -19.335 21.074 3.309 1.00 0.00 C
458
+ ATOM 457 O GLY A 58 -19.077 20.174 2.508 1.00 0.00 O
459
+ ATOM 458 N TRP A 59 -20.036 22.195 2.942 1.00 0.00 N
460
+ ATOM 459 CA TRP A 59 -20.434 22.456 1.562 1.00 0.00 C
461
+ ATOM 460 C TRP A 59 -19.219 22.774 0.696 1.00 0.00 C
462
+ ATOM 461 CB TRP A 59 -21.436 23.611 1.501 1.00 0.00 C
463
+ ATOM 462 O TRP A 59 -19.087 22.254 -0.414 1.00 0.00 O
464
+ ATOM 463 CG TRP A 59 -22.868 23.183 1.634 1.00 0.00 C
465
+ ATOM 464 CD1 TRP A 59 -23.462 22.626 2.732 1.00 0.00 C
466
+ ATOM 465 CD2 TRP A 59 -23.883 23.274 0.630 1.00 0.00 C
467
+ ATOM 466 CE2 TRP A 59 -25.071 22.754 1.189 1.00 0.00 C
468
+ ATOM 467 CE3 TRP A 59 -23.904 23.748 -0.689 1.00 0.00 C
469
+ ATOM 468 NE1 TRP A 59 -24.787 22.365 2.471 1.00 0.00 N
470
+ ATOM 469 CH2 TRP A 59 -26.261 23.162 -0.815 1.00 0.00 C
471
+ ATOM 470 CZ2 TRP A 59 -26.269 22.693 0.473 1.00 0.00 C
472
+ ATOM 471 CZ3 TRP A 59 -25.097 23.687 -1.399 1.00 0.00 C
473
+ ATOM 472 N GLU A 60 -18.323 23.565 1.190 1.00 0.00 N
474
+ ATOM 473 CA GLU A 60 -17.135 23.928 0.424 1.00 0.00 C
475
+ ATOM 474 C GLU A 60 -16.332 22.692 0.033 1.00 0.00 C
476
+ ATOM 475 CB GLU A 60 -16.258 24.898 1.219 1.00 0.00 C
477
+ ATOM 476 O GLU A 60 -15.947 22.536 -1.128 1.00 0.00 O
478
+ ATOM 477 CG GLU A 60 -16.822 26.308 1.307 1.00 0.00 C
479
+ ATOM 478 CD GLU A 60 -16.304 27.231 0.216 1.00 0.00 C
480
+ ATOM 479 OE1 GLU A 60 -15.322 26.868 -0.470 1.00 0.00 O
481
+ ATOM 480 OE2 GLU A 60 -16.886 28.326 0.045 1.00 0.00 O
482
+ ATOM 481 N GLU A 61 -16.160 21.830 0.969 1.00 0.00 N
483
+ ATOM 482 CA GLU A 61 -15.346 20.644 0.724 1.00 0.00 C
484
+ ATOM 483 C GLU A 61 -16.143 19.570 -0.011 1.00 0.00 C
485
+ ATOM 484 CB GLU A 61 -14.801 20.085 2.041 1.00 0.00 C
486
+ ATOM 485 O GLU A 61 -15.614 18.895 -0.896 1.00 0.00 O
487
+ ATOM 486 CG GLU A 61 -13.755 20.972 2.700 1.00 0.00 C
488
+ ATOM 487 CD GLU A 61 -13.089 20.324 3.902 1.00 0.00 C
489
+ ATOM 488 OE1 GLU A 61 -13.148 19.079 4.031 1.00 0.00 O
490
+ ATOM 489 OE2 GLU A 61 -12.504 21.065 4.723 1.00 0.00 O
491
+ ATOM 490 N GLY A 62 -17.352 19.379 0.380 1.00 0.00 N
492
+ ATOM 491 CA GLY A 62 -18.168 18.334 -0.219 1.00 0.00 C
493
+ ATOM 492 C GLY A 62 -18.457 18.571 -1.688 1.00 0.00 C
494
+ ATOM 493 O GLY A 62 -18.248 17.684 -2.519 1.00 0.00 O
495
+ ATOM 494 N VAL A 63 -18.936 19.795 -2.065 1.00 0.00 N
496
+ ATOM 495 CA VAL A 63 -19.328 20.092 -3.439 1.00 0.00 C
497
+ ATOM 496 C VAL A 63 -18.093 20.101 -4.338 1.00 0.00 C
498
+ ATOM 497 CB VAL A 63 -20.070 21.443 -3.539 1.00 0.00 C
499
+ ATOM 498 O VAL A 63 -18.172 19.740 -5.515 1.00 0.00 O
500
+ ATOM 499 CG1 VAL A 63 -20.312 21.819 -4.999 1.00 0.00 C
501
+ ATOM 500 CG2 VAL A 63 -21.390 21.384 -2.772 1.00 0.00 C
502
+ ATOM 501 N ALA A 64 -16.961 20.412 -3.790 1.00 0.00 N
503
+ ATOM 502 CA ALA A 64 -15.716 20.407 -4.553 1.00 0.00 C
504
+ ATOM 503 C ALA A 64 -15.401 19.011 -5.081 1.00 0.00 C
505
+ ATOM 504 CB ALA A 64 -14.564 20.920 -3.693 1.00 0.00 C
506
+ ATOM 505 O ALA A 64 -14.657 18.861 -6.053 1.00 0.00 O
507
+ ATOM 506 N GLN A 65 -15.917 18.008 -4.451 1.00 0.00 N
508
+ ATOM 507 CA GLN A 65 -15.636 16.626 -4.822 1.00 0.00 C
509
+ ATOM 508 C GLN A 65 -16.615 16.131 -5.883 1.00 0.00 C
510
+ ATOM 509 CB GLN A 65 -15.691 15.717 -3.593 1.00 0.00 C
511
+ ATOM 510 O GLN A 65 -16.465 15.025 -6.406 1.00 0.00 O
512
+ ATOM 511 CG GLN A 65 -14.633 16.035 -2.544 1.00 0.00 C
513
+ ATOM 512 CD GLN A 65 -14.798 15.219 -1.276 1.00 0.00 C
514
+ ATOM 513 NE2 GLN A 65 -14.615 15.863 -0.129 1.00 0.00 N
515
+ ATOM 514 OE1 GLN A 65 -15.091 14.020 -1.328 1.00 0.00 O
516
+ ATOM 515 N MET A 66 -17.635 16.882 -6.161 1.00 0.00 N
517
+ ATOM 516 CA MET A 66 -18.711 16.450 -7.048 1.00 0.00 C
518
+ ATOM 517 C MET A 66 -18.455 16.914 -8.478 1.00 0.00 C
519
+ ATOM 518 CB MET A 66 -20.058 16.983 -6.558 1.00 0.00 C
520
+ ATOM 519 O MET A 66 -17.991 18.033 -8.699 1.00 0.00 O
521
+ ATOM 520 CG MET A 66 -20.457 16.472 -5.183 1.00 0.00 C
522
+ ATOM 521 SD MET A 66 -21.961 17.298 -4.534 1.00 0.00 S
523
+ ATOM 522 CE MET A 66 -23.180 16.752 -5.761 1.00 0.00 C
524
+ ATOM 523 N SER A 67 -18.717 16.028 -9.394 1.00 0.00 N
525
+ ATOM 524 CA SER A 67 -18.651 16.449 -10.791 1.00 0.00 C
526
+ ATOM 525 C SER A 67 -19.998 16.976 -11.273 1.00 0.00 C
527
+ ATOM 526 CB SER A 67 -18.200 15.289 -11.679 1.00 0.00 C
528
+ ATOM 527 O SER A 67 -21.041 16.638 -10.710 1.00 0.00 O
529
+ ATOM 528 OG SER A 67 -19.128 14.219 -11.619 1.00 0.00 O
530
+ ATOM 529 N VAL A 68 -19.998 17.770 -12.272 1.00 0.00 N
531
+ ATOM 530 CA VAL A 68 -21.223 18.353 -12.808 1.00 0.00 C
532
+ ATOM 531 C VAL A 68 -22.216 17.244 -13.150 1.00 0.00 C
533
+ ATOM 532 CB VAL A 68 -20.941 19.218 -14.055 1.00 0.00 C
534
+ ATOM 533 O VAL A 68 -21.849 16.239 -13.762 1.00 0.00 O
535
+ ATOM 534 CG1 VAL A 68 -22.243 19.578 -14.770 1.00 0.00 C
536
+ ATOM 535 CG2 VAL A 68 -20.175 20.481 -13.667 1.00 0.00 C
537
+ ATOM 536 N GLY A 69 -23.407 17.415 -12.752 1.00 0.00 N
538
+ ATOM 537 CA GLY A 69 -24.452 16.435 -13.002 1.00 0.00 C
539
+ ATOM 538 C GLY A 69 -24.591 15.414 -11.887 1.00 0.00 C
540
+ ATOM 539 O GLY A 69 -25.537 14.624 -11.877 1.00 0.00 O
541
+ ATOM 540 N GLN A 70 -23.642 15.455 -10.990 1.00 0.00 N
542
+ ATOM 541 CA GLN A 70 -23.675 14.482 -9.904 1.00 0.00 C
543
+ ATOM 542 C GLN A 70 -24.711 14.865 -8.853 1.00 0.00 C
544
+ ATOM 543 CB GLN A 70 -22.295 14.351 -9.258 1.00 0.00 C
545
+ ATOM 544 O GLN A 70 -24.880 16.046 -8.541 1.00 0.00 O
546
+ ATOM 545 CG GLN A 70 -22.217 13.270 -8.188 1.00 0.00 C
547
+ ATOM 546 CD GLN A 70 -20.814 13.089 -7.639 1.00 0.00 C
548
+ ATOM 547 NE2 GLN A 70 -20.717 12.551 -6.427 1.00 0.00 N
549
+ ATOM 548 OE1 GLN A 70 -19.826 13.429 -8.297 1.00 0.00 O
550
+ ATOM 549 N ARG A 71 -25.419 13.884 -8.396 1.00 0.00 N
551
+ ATOM 550 CA ARG A 71 -26.249 13.980 -7.199 1.00 0.00 C
552
+ ATOM 551 C ARG A 71 -25.657 13.160 -6.057 1.00 0.00 C
553
+ ATOM 552 CB ARG A 71 -27.675 13.514 -7.494 1.00 0.00 C
554
+ ATOM 553 O ARG A 71 -25.328 11.985 -6.234 1.00 0.00 O
555
+ ATOM 554 CG ARG A 71 -28.639 13.705 -6.333 1.00 0.00 C
556
+ ATOM 555 CD ARG A 71 -30.061 13.312 -6.710 1.00 0.00 C
557
+ ATOM 556 NE ARG A 71 -30.964 13.395 -5.565 1.00 0.00 N
558
+ ATOM 557 NH1 ARG A 71 -32.694 12.252 -6.584 1.00 0.00 N
559
+ ATOM 558 NH2 ARG A 71 -32.929 13.024 -4.439 1.00 0.00 N
560
+ ATOM 559 CZ ARG A 71 -32.194 12.891 -5.532 1.00 0.00 C
561
+ ATOM 560 N ALA A 72 -25.543 13.804 -4.869 1.00 0.00 N
562
+ ATOM 561 CA ALA A 72 -24.847 13.143 -3.768 1.00 0.00 C
563
+ ATOM 562 C ALA A 72 -25.490 13.487 -2.428 1.00 0.00 C
564
+ ATOM 563 CB ALA A 72 -23.371 13.530 -3.762 1.00 0.00 C
565
+ ATOM 564 O ALA A 72 -26.096 14.551 -2.278 1.00 0.00 O
566
+ ATOM 565 N LYS A 73 -25.376 12.559 -1.507 1.00 0.00 N
567
+ ATOM 566 CA LYS A 73 -25.682 12.797 -0.100 1.00 0.00 C
568
+ ATOM 567 C LYS A 73 -24.446 13.272 0.660 1.00 0.00 C
569
+ ATOM 568 CB LYS A 73 -26.239 11.529 0.549 1.00 0.00 C
570
+ ATOM 569 O LYS A 73 -23.425 12.583 0.686 1.00 0.00 O
571
+ ATOM 570 CG LYS A 73 -26.673 11.713 1.996 1.00 0.00 C
572
+ ATOM 571 CD LYS A 73 -27.228 10.421 2.581 1.00 0.00 C
573
+ ATOM 572 CE LYS A 73 -27.455 10.539 4.083 1.00 0.00 C
574
+ ATOM 573 NZ LYS A 73 -27.864 9.234 4.685 1.00 0.00 N
575
+ ATOM 574 N LEU A 74 -24.540 14.444 1.190 1.00 0.00 N
576
+ ATOM 575 CA LEU A 74 -23.503 14.974 2.068 1.00 0.00 C
577
+ ATOM 576 C LEU A 74 -23.896 14.815 3.533 1.00 0.00 C
578
+ ATOM 577 CB LEU A 74 -23.240 16.450 1.755 1.00 0.00 C
579
+ ATOM 578 O LEU A 74 -24.963 15.274 3.948 1.00 0.00 O
580
+ ATOM 579 CG LEU A 74 -22.932 16.790 0.297 1.00 0.00 C
581
+ ATOM 580 CD1 LEU A 74 -22.524 18.254 0.168 1.00 0.00 C
582
+ ATOM 581 CD2 LEU A 74 -21.840 15.875 -0.247 1.00 0.00 C
583
+ ATOM 582 N THR A 75 -23.099 14.112 4.283 1.00 0.00 N
584
+ ATOM 583 CA THR A 75 -23.233 14.076 5.735 1.00 0.00 C
585
+ ATOM 584 C THR A 75 -22.137 14.902 6.401 1.00 0.00 C
586
+ ATOM 585 CB THR A 75 -23.185 12.630 6.264 1.00 0.00 C
587
+ ATOM 586 O THR A 75 -20.951 14.590 6.269 1.00 0.00 O
588
+ ATOM 587 CG2 THR A 75 -23.474 12.582 7.760 1.00 0.00 C
589
+ ATOM 588 OG1 THR A 75 -24.161 11.841 5.574 1.00 0.00 O
590
+ ATOM 589 N ILE A 76 -22.562 15.935 7.077 1.00 0.00 N
591
+ ATOM 590 CA ILE A 76 -21.641 16.958 7.560 1.00 0.00 C
592
+ ATOM 591 C ILE A 76 -21.641 16.972 9.088 1.00 0.00 C
593
+ ATOM 592 CB ILE A 76 -22.009 18.355 7.013 1.00 0.00 C
594
+ ATOM 593 O ILE A 76 -22.689 17.145 9.714 1.00 0.00 O
595
+ ATOM 594 CG1 ILE A 76 -22.029 18.339 5.479 1.00 0.00 C
596
+ ATOM 595 CG2 ILE A 76 -21.035 19.414 7.537 1.00 0.00 C
597
+ ATOM 596 CD1 ILE A 76 -22.519 19.637 4.854 1.00 0.00 C
598
+ ATOM 597 N SER A 77 -20.425 16.816 9.652 1.00 0.00 N
599
+ ATOM 598 CA SER A 77 -20.265 16.836 11.102 1.00 0.00 C
600
+ ATOM 599 C SER A 77 -20.481 18.238 11.662 1.00 0.00 C
601
+ ATOM 600 CB SER A 77 -18.878 16.329 11.496 1.00 0.00 C
602
+ ATOM 601 O SER A 77 -20.299 19.230 10.954 1.00 0.00 O
603
+ ATOM 602 OG SER A 77 -17.875 17.248 11.099 1.00 0.00 O
604
+ ATOM 603 N PRO A 78 -20.785 18.341 12.911 1.00 0.00 N
605
+ ATOM 604 CA PRO A 78 -21.093 19.641 13.513 1.00 0.00 C
606
+ ATOM 605 C PRO A 78 -19.973 20.661 13.319 1.00 0.00 C
607
+ ATOM 606 CB PRO A 78 -21.278 19.308 14.995 1.00 0.00 C
608
+ ATOM 607 O PRO A 78 -20.242 21.832 13.039 1.00 0.00 O
609
+ ATOM 608 CG PRO A 78 -21.771 17.898 15.011 1.00 0.00 C
610
+ ATOM 609 CD PRO A 78 -21.099 17.145 13.899 1.00 0.00 C
611
+ ATOM 610 N ASP A 79 -18.763 20.222 13.398 1.00 0.00 N
612
+ ATOM 611 CA ASP A 79 -17.650 21.163 13.309 1.00 0.00 C
613
+ ATOM 612 C ASP A 79 -17.487 21.689 11.885 1.00 0.00 C
614
+ ATOM 613 CB ASP A 79 -16.351 20.503 13.778 1.00 0.00 C
615
+ ATOM 614 O ASP A 79 -16.864 22.731 11.671 1.00 0.00 O
616
+ ATOM 615 CG ASP A 79 -16.357 20.168 15.259 1.00 0.00 C
617
+ ATOM 616 OD1 ASP A 79 -17.040 20.866 16.040 1.00 0.00 O
618
+ ATOM 617 OD2 ASP A 79 -15.671 19.198 15.649 1.00 0.00 O
619
+ ATOM 618 N TYR A 80 -18.035 21.068 10.909 1.00 0.00 N
620
+ ATOM 619 CA TYR A 80 -18.000 21.514 9.520 1.00 0.00 C
621
+ ATOM 620 C TYR A 80 -19.309 22.194 9.134 1.00 0.00 C
622
+ ATOM 621 CB TYR A 80 -17.730 20.332 8.584 1.00 0.00 C
623
+ ATOM 622 O TYR A 80 -19.495 22.582 7.977 1.00 0.00 O
624
+ ATOM 623 CG TYR A 80 -16.265 19.997 8.439 1.00 0.00 C
625
+ ATOM 624 CD1 TYR A 80 -15.684 19.851 7.181 1.00 0.00 C
626
+ ATOM 625 CD2 TYR A 80 -15.460 19.823 9.560 1.00 0.00 C
627
+ ATOM 626 CE1 TYR A 80 -14.336 19.539 7.043 1.00 0.00 C
628
+ ATOM 627 CE2 TYR A 80 -14.110 19.511 9.433 1.00 0.00 C
629
+ ATOM 628 OH TYR A 80 -12.222 19.063 8.042 1.00 0.00 O
630
+ ATOM 629 CZ TYR A 80 -13.558 19.373 8.173 1.00 0.00 C
631
+ ATOM 630 N ALA A 81 -20.217 22.290 10.136 1.00 0.00 N
632
+ ATOM 631 CA ALA A 81 -21.509 22.938 9.917 1.00 0.00 C
633
+ ATOM 632 C ALA A 81 -21.672 24.155 10.822 1.00 0.00 C
634
+ ATOM 633 CB ALA A 81 -22.647 21.946 10.151 1.00 0.00 C
635
+ ATOM 634 O ALA A 81 -20.954 25.147 10.674 1.00 0.00 O
636
+ ATOM 635 N TYR A 82 -22.607 24.092 11.832 1.00 0.00 N
637
+ ATOM 636 CA TYR A 82 -22.891 25.263 12.654 1.00 0.00 C
638
+ ATOM 637 C TYR A 82 -22.361 25.077 14.071 1.00 0.00 C
639
+ ATOM 638 CB TYR A 82 -24.396 25.541 12.692 1.00 0.00 C
640
+ ATOM 639 O TYR A 82 -22.540 25.946 14.927 1.00 0.00 O
641
+ ATOM 640 CG TYR A 82 -24.980 25.911 11.351 1.00 0.00 C
642
+ ATOM 641 CD1 TYR A 82 -24.836 27.199 10.838 1.00 0.00 C
643
+ ATOM 642 CD2 TYR A 82 -25.676 24.975 10.594 1.00 0.00 C
644
+ ATOM 643 CE1 TYR A 82 -25.375 27.545 9.603 1.00 0.00 C
645
+ ATOM 644 CE2 TYR A 82 -26.219 25.310 9.357 1.00 0.00 C
646
+ ATOM 645 OH TYR A 82 -26.597 26.933 7.648 1.00 0.00 O
647
+ ATOM 646 CZ TYR A 82 -26.062 26.595 8.870 1.00 0.00 C
648
+ ATOM 647 N GLY A 83 -21.611 24.035 14.265 1.00 0.00 N
649
+ ATOM 648 CA GLY A 83 -20.842 23.763 15.470 1.00 0.00 C
650
+ ATOM 649 C GLY A 83 -21.671 23.849 16.738 1.00 0.00 C
651
+ ATOM 650 O GLY A 83 -22.815 23.391 16.770 1.00 0.00 O
652
+ ATOM 651 N ALA A 84 -21.140 24.426 17.804 1.00 0.00 N
653
+ ATOM 652 CA ALA A 84 -21.697 24.462 19.153 1.00 0.00 C
654
+ ATOM 653 C ALA A 84 -22.831 25.480 19.251 1.00 0.00 C
655
+ ATOM 654 CB ALA A 84 -20.607 24.785 20.172 1.00 0.00 C
656
+ ATOM 655 O ALA A 84 -23.728 25.341 20.085 1.00 0.00 O
657
+ ATOM 656 N THR A 85 -22.872 26.412 18.422 1.00 0.00 N
658
+ ATOM 657 CA THR A 85 -23.857 27.485 18.505 1.00 0.00 C
659
+ ATOM 658 C THR A 85 -25.126 27.113 17.744 1.00 0.00 C
660
+ ATOM 659 CB THR A 85 -23.292 28.807 17.952 1.00 0.00 C
661
+ ATOM 660 O THR A 85 -26.230 27.492 18.143 1.00 0.00 O
662
+ ATOM 661 CG2 THR A 85 -24.254 29.963 18.202 1.00 0.00 C
663
+ ATOM 662 OG1 THR A 85 -22.043 29.091 18.593 1.00 0.00 O
664
+ ATOM 663 N GLY A 86 -24.918 26.281 16.698 1.00 0.00 N
665
+ ATOM 664 CA GLY A 86 -26.050 26.023 15.820 1.00 0.00 C
666
+ ATOM 665 C GLY A 86 -26.511 27.255 15.065 1.00 0.00 C
667
+ ATOM 666 O GLY A 86 -25.741 28.198 14.876 1.00 0.00 O
668
+ ATOM 667 N HIS A 87 -27.657 27.190 14.471 1.00 0.00 N
669
+ ATOM 668 CA HIS A 87 -28.379 28.301 13.861 1.00 0.00 C
670
+ ATOM 669 C HIS A 87 -29.741 28.498 14.518 1.00 0.00 C
671
+ ATOM 670 CB HIS A 87 -28.549 28.069 12.360 1.00 0.00 C
672
+ ATOM 671 O HIS A 87 -30.624 27.645 14.396 1.00 0.00 O
673
+ ATOM 672 CG HIS A 87 -28.979 29.290 11.609 1.00 0.00 C
674
+ ATOM 673 CD2 HIS A 87 -28.377 29.977 10.609 1.00 0.00 C
675
+ ATOM 674 ND1 HIS A 87 -30.164 29.944 11.867 1.00 0.00 N
676
+ ATOM 675 CE1 HIS A 87 -30.273 30.982 11.055 1.00 0.00 C
677
+ ATOM 676 NE2 HIS A 87 -29.202 31.024 10.282 1.00 0.00 N
678
+ ATOM 677 N PRO A 88 -29.862 29.642 15.292 1.00 0.00 N
679
+ ATOM 678 CA PRO A 88 -31.027 29.796 16.167 1.00 0.00 C
680
+ ATOM 679 C PRO A 88 -32.348 29.578 15.433 1.00 0.00 C
681
+ ATOM 680 CB PRO A 88 -30.909 31.239 16.662 1.00 0.00 C
682
+ ATOM 681 O PRO A 88 -32.579 30.174 14.378 1.00 0.00 O
683
+ ATOM 682 CG PRO A 88 -29.451 31.556 16.571 1.00 0.00 C
684
+ ATOM 683 CD PRO A 88 -28.862 30.769 15.435 1.00 0.00 C
685
+ ATOM 684 N GLY A 89 -33.113 28.728 15.932 1.00 0.00 N
686
+ ATOM 685 CA GLY A 89 -34.459 28.487 15.434 1.00 0.00 C
687
+ ATOM 686 C GLY A 89 -34.510 27.443 14.334 1.00 0.00 C
688
+ ATOM 687 O GLY A 89 -35.590 26.981 13.960 1.00 0.00 O
689
+ ATOM 688 N ILE A 90 -33.302 27.066 13.871 1.00 0.00 N
690
+ ATOM 689 CA ILE A 90 -33.365 26.183 12.711 1.00 0.00 C
691
+ ATOM 690 C ILE A 90 -32.467 24.969 12.938 1.00 0.00 C
692
+ ATOM 691 CB ILE A 90 -32.956 26.919 11.415 1.00 0.00 C
693
+ ATOM 692 O ILE A 90 -32.926 23.827 12.864 1.00 0.00 O
694
+ ATOM 693 CG1 ILE A 90 -33.863 28.132 11.181 1.00 0.00 C
695
+ ATOM 694 CG2 ILE A 90 -32.996 25.965 10.218 1.00 0.00 C
696
+ ATOM 695 CD1 ILE A 90 -33.438 29.005 10.009 1.00 0.00 C
697
+ ATOM 696 N ILE A 91 -31.243 25.219 13.253 1.00 0.00 N
698
+ ATOM 697 CA ILE A 91 -30.267 24.150 13.434 1.00 0.00 C
699
+ ATOM 698 C ILE A 91 -29.852 24.075 14.902 1.00 0.00 C
700
+ ATOM 699 CB ILE A 91 -29.028 24.358 12.536 1.00 0.00 C
701
+ ATOM 700 O ILE A 91 -29.264 25.018 15.436 1.00 0.00 O
702
+ ATOM 701 CG1 ILE A 91 -29.455 24.609 11.085 1.00 0.00 C
703
+ ATOM 702 CG2 ILE A 91 -28.086 23.154 12.629 1.00 0.00 C
704
+ ATOM 703 CD1 ILE A 91 -30.315 23.502 10.493 1.00 0.00 C
705
+ ATOM 704 N PRO A 92 -30.139 23.046 15.635 1.00 0.00 N
706
+ ATOM 705 CA PRO A 92 -29.689 22.911 17.023 1.00 0.00 C
707
+ ATOM 706 C PRO A 92 -28.168 22.838 17.145 1.00 0.00 C
708
+ ATOM 707 CB PRO A 92 -30.336 21.599 17.476 1.00 0.00 C
709
+ ATOM 708 O PRO A 92 -27.482 22.508 16.175 1.00 0.00 O
710
+ ATOM 709 CG PRO A 92 -31.378 21.311 16.444 1.00 0.00 C
711
+ ATOM 710 CD PRO A 92 -30.966 21.960 15.154 1.00 0.00 C
712
+ ATOM 711 N PRO A 93 -27.705 23.113 18.324 1.00 0.00 N
713
+ ATOM 712 CA PRO A 93 -26.273 22.923 18.572 1.00 0.00 C
714
+ ATOM 713 C PRO A 93 -25.819 21.485 18.336 1.00 0.00 C
715
+ ATOM 714 CB PRO A 93 -26.116 23.311 20.045 1.00 0.00 C
716
+ ATOM 715 O PRO A 93 -26.568 20.544 18.610 1.00 0.00 O
717
+ ATOM 716 CG PRO A 93 -27.275 24.210 20.329 1.00 0.00 C
718
+ ATOM 717 CD PRO A 93 -28.440 23.765 19.493 1.00 0.00 C
719
+ ATOM 718 N HIS A 94 -24.563 21.345 17.781 1.00 0.00 N
720
+ ATOM 719 CA HIS A 94 -23.855 20.082 17.611 1.00 0.00 C
721
+ ATOM 720 C HIS A 94 -24.615 19.145 16.677 1.00 0.00 C
722
+ ATOM 721 CB HIS A 94 -23.634 19.405 18.966 1.00 0.00 C
723
+ ATOM 722 O HIS A 94 -24.501 17.923 16.789 1.00 0.00 O
724
+ ATOM 723 CG HIS A 94 -22.749 20.182 19.887 1.00 0.00 C
725
+ ATOM 724 CD2 HIS A 94 -23.026 20.846 21.035 1.00 0.00 C
726
+ ATOM 725 ND1 HIS A 94 -21.399 20.343 19.663 1.00 0.00 N
727
+ ATOM 726 CE1 HIS A 94 -20.881 21.074 20.637 1.00 0.00 C
728
+ ATOM 727 NE2 HIS A 94 -21.848 21.392 21.482 1.00 0.00 N
729
+ ATOM 728 N ALA A 95 -25.378 19.760 15.823 1.00 0.00 N
730
+ ATOM 729 CA ALA A 95 -26.179 18.944 14.914 1.00 0.00 C
731
+ ATOM 730 C ALA A 95 -25.349 18.473 13.724 1.00 0.00 C
732
+ ATOM 731 CB ALA A 95 -27.399 19.725 14.434 1.00 0.00 C
733
+ ATOM 732 O ALA A 95 -24.542 19.233 13.183 1.00 0.00 O
734
+ ATOM 733 N THR A 96 -25.458 17.229 13.417 1.00 0.00 N
735
+ ATOM 734 CA THR A 96 -25.026 16.697 12.129 1.00 0.00 C
736
+ ATOM 735 C THR A 96 -26.062 16.992 11.047 1.00 0.00 C
737
+ ATOM 736 CB THR A 96 -24.779 15.179 12.205 1.00 0.00 C
738
+ ATOM 737 O THR A 96 -27.255 16.755 11.241 1.00 0.00 O
739
+ ATOM 738 CG2 THR A 96 -24.340 14.624 10.855 1.00 0.00 C
740
+ ATOM 739 OG1 THR A 96 -23.756 14.916 13.174 1.00 0.00 O
741
+ ATOM 740 N LEU A 97 -25.601 17.497 9.934 1.00 0.00 N
742
+ ATOM 741 CA LEU A 97 -26.510 17.871 8.856 1.00 0.00 C
743
+ ATOM 742 C LEU A 97 -26.377 16.915 7.675 1.00 0.00 C
744
+ ATOM 743 CB LEU A 97 -26.238 19.307 8.399 1.00 0.00 C
745
+ ATOM 744 O LEU A 97 -25.282 16.424 7.389 1.00 0.00 O
746
+ ATOM 745 CG LEU A 97 -26.288 20.385 9.483 1.00 0.00 C
747
+ ATOM 746 CD1 LEU A 97 -26.042 21.761 8.874 1.00 0.00 C
748
+ ATOM 747 CD2 LEU A 97 -27.627 20.349 10.211 1.00 0.00 C
749
+ ATOM 748 N VAL A 98 -27.461 16.647 7.055 1.00 0.00 N
750
+ ATOM 749 CA VAL A 98 -27.509 15.803 5.865 1.00 0.00 C
751
+ ATOM 750 C VAL A 98 -28.107 16.586 4.699 1.00 0.00 C
752
+ ATOM 751 CB VAL A 98 -28.322 14.514 6.115 1.00 0.00 C
753
+ ATOM 752 O VAL A 98 -29.191 17.164 4.823 1.00 0.00 O
754
+ ATOM 753 CG1 VAL A 98 -28.369 13.651 4.856 1.00 0.00 C
755
+ ATOM 754 CG2 VAL A 98 -27.730 13.728 7.283 1.00 0.00 C
756
+ ATOM 755 N PHE A 99 -27.364 16.582 3.627 1.00 0.00 N
757
+ ATOM 756 CA PHE A 99 -27.847 17.281 2.442 1.00 0.00 C
758
+ ATOM 757 C PHE A 99 -27.931 16.334 1.251 1.00 0.00 C
759
+ ATOM 758 CB PHE A 99 -26.936 18.467 2.107 1.00 0.00 C
760
+ ATOM 759 O PHE A 99 -27.040 15.509 1.042 1.00 0.00 O
761
+ ATOM 760 CG PHE A 99 -26.970 19.566 3.134 1.00 0.00 C
762
+ ATOM 761 CD1 PHE A 99 -27.867 20.621 3.014 1.00 0.00 C
763
+ ATOM 762 CD2 PHE A 99 -26.104 19.546 4.219 1.00 0.00 C
764
+ ATOM 763 CE1 PHE A 99 -27.899 21.641 3.962 1.00 0.00 C
765
+ ATOM 764 CE2 PHE A 99 -26.131 20.561 5.171 1.00 0.00 C
766
+ ATOM 765 CZ PHE A 99 -27.029 21.608 5.040 1.00 0.00 C
767
+ ATOM 766 N ASP A 100 -29.018 16.386 0.590 1.00 0.00 N
768
+ ATOM 767 CA ASP A 100 -29.123 15.902 -0.784 1.00 0.00 C
769
+ ATOM 768 C ASP A 100 -28.796 17.010 -1.783 1.00 0.00 C
770
+ ATOM 769 CB ASP A 100 -30.524 15.348 -1.052 1.00 0.00 C
771
+ ATOM 770 O ASP A 100 -29.551 17.975 -1.918 1.00 0.00 O
772
+ ATOM 771 CG ASP A 100 -30.661 14.724 -2.430 1.00 0.00 C
773
+ ATOM 772 OD1 ASP A 100 -29.895 15.094 -3.346 1.00 0.00 O
774
+ ATOM 773 OD2 ASP A 100 -31.543 13.854 -2.600 1.00 0.00 O
775
+ ATOM 774 N VAL A 101 -27.700 16.834 -2.508 1.00 0.00 N
776
+ ATOM 775 CA VAL A 101 -27.214 17.927 -3.344 1.00 0.00 C
777
+ ATOM 776 C VAL A 101 -27.030 17.437 -4.779 1.00 0.00 C
778
+ ATOM 777 CB VAL A 101 -25.888 18.508 -2.805 1.00 0.00 C
779
+ ATOM 778 O VAL A 101 -26.501 16.347 -5.006 1.00 0.00 O
780
+ ATOM 779 CG1 VAL A 101 -25.398 19.650 -3.694 1.00 0.00 C
781
+ ATOM 780 CG2 VAL A 101 -26.060 18.984 -1.364 1.00 0.00 C
782
+ ATOM 781 N GLU A 102 -27.454 18.211 -5.689 1.00 0.00 N
783
+ ATOM 782 CA GLU A 102 -27.207 18.005 -7.113 1.00 0.00 C
784
+ ATOM 783 C GLU A 102 -26.468 19.194 -7.721 1.00 0.00 C
785
+ ATOM 784 CB GLU A 102 -28.522 17.764 -7.858 1.00 0.00 C
786
+ ATOM 785 O GLU A 102 -26.971 20.319 -7.702 1.00 0.00 O
787
+ ATOM 786 CG GLU A 102 -28.339 17.398 -9.324 1.00 0.00 C
788
+ ATOM 787 CD GLU A 102 -29.653 17.155 -10.049 1.00 0.00 C
789
+ ATOM 788 OE1 GLU A 102 -30.728 17.300 -9.424 1.00 0.00 O
790
+ ATOM 789 OE2 GLU A 102 -29.607 16.815 -11.252 1.00 0.00 O
791
+ ATOM 790 N LEU A 103 -25.303 18.934 -8.230 1.00 0.00 N
792
+ ATOM 791 CA LEU A 103 -24.532 19.975 -8.904 1.00 0.00 C
793
+ ATOM 792 C LEU A 103 -24.978 20.130 -10.354 1.00 0.00 C
794
+ ATOM 793 CB LEU A 103 -23.037 19.654 -8.848 1.00 0.00 C
795
+ ATOM 794 O LEU A 103 -24.700 19.265 -11.189 1.00 0.00 O
796
+ ATOM 795 CG LEU A 103 -22.105 20.646 -9.545 1.00 0.00 C
797
+ ATOM 796 CD1 LEU A 103 -22.276 22.041 -8.952 1.00 0.00 C
798
+ ATOM 797 CD2 LEU A 103 -20.655 20.187 -9.434 1.00 0.00 C
799
+ ATOM 798 N LEU A 104 -25.661 21.248 -10.654 1.00 0.00 N
800
+ ATOM 799 CA LEU A 104 -26.289 21.421 -11.959 1.00 0.00 C
801
+ ATOM 800 C LEU A 104 -25.278 21.927 -12.984 1.00 0.00 C
802
+ ATOM 801 CB LEU A 104 -27.466 22.395 -11.863 1.00 0.00 C
803
+ ATOM 802 O LEU A 104 -25.176 21.377 -14.083 1.00 0.00 O
804
+ ATOM 803 CG LEU A 104 -28.565 22.031 -10.863 1.00 0.00 C
805
+ ATOM 804 CD1 LEU A 104 -29.605 23.146 -10.790 1.00 0.00 C
806
+ ATOM 805 CD2 LEU A 104 -29.219 20.707 -11.245 1.00 0.00 C
807
+ ATOM 806 N LYS A 105 -24.582 22.868 -12.649 1.00 0.00 N
808
+ ATOM 807 CA LYS A 105 -23.598 23.457 -13.552 1.00 0.00 C
809
+ ATOM 808 C LYS A 105 -22.648 24.386 -12.800 1.00 0.00 C
810
+ ATOM 809 CB LYS A 105 -24.294 24.220 -14.680 1.00 0.00 C
811
+ ATOM 810 O LYS A 105 -22.832 24.636 -11.607 1.00 0.00 O
812
+ ATOM 811 CG LYS A 105 -25.117 25.409 -14.207 1.00 0.00 C
813
+ ATOM 812 CD LYS A 105 -25.777 26.133 -15.374 1.00 0.00 C
814
+ ATOM 813 CE LYS A 105 -26.580 27.337 -14.904 1.00 0.00 C
815
+ ATOM 814 NZ LYS A 105 -27.054 28.168 -16.051 1.00 0.00 N
816
+ ATOM 815 N LEU A 106 -21.612 24.796 -13.481 1.00 0.00 N
817
+ ATOM 816 CA LEU A 106 -20.630 25.761 -12.998 1.00 0.00 C
818
+ ATOM 817 C LEU A 106 -20.667 27.038 -13.831 1.00 0.00 C
819
+ ATOM 818 CB LEU A 106 -19.223 25.157 -13.032 1.00 0.00 C
820
+ ATOM 819 O LEU A 106 -20.871 26.987 -15.045 1.00 0.00 O
821
+ ATOM 820 CG LEU A 106 -19.036 23.832 -12.289 1.00 0.00 C
822
+ ATOM 821 CD1 LEU A 106 -17.638 23.277 -12.541 1.00 0.00 C
823
+ ATOM 822 CD2 LEU A 106 -19.283 24.016 -10.796 1.00 0.00 C
824
+ ATOM 823 N GLU A 107 -20.454 28.102 -13.010 1.00 0.00 N
825
+ ATOM 824 CA GLU A 107 -20.413 29.405 -13.668 1.00 0.00 C
826
+ ATOM 825 C GLU A 107 -19.168 30.189 -13.261 1.00 0.00 C
827
+ ATOM 826 CB GLU A 107 -21.671 30.212 -13.343 1.00 0.00 C
828
+ ATOM 827 O GLU A 107 -18.695 30.069 -12.128 1.00 0.00 O
829
+ ATOM 828 CG GLU A 107 -22.963 29.550 -13.801 1.00 0.00 C
830
+ ATOM 829 CD GLU A 107 -24.206 30.352 -13.450 1.00 0.00 C
831
+ ATOM 830 OE1 GLU A 107 -24.101 31.325 -12.670 1.00 0.00 O
832
+ ATOM 831 OE2 GLU A 107 -25.294 30.003 -13.959 1.00 0.00 O
833
+ ATOM 832 OXT GLU A 107 -19.171 30.643 -14.384 1.00 0.00 O
834
+ TER 833 GLU A 107
835
+ END
1fkg/1fkg_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hk5/1hk5_ligand.mol2 ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1hk5_ligand
7
+ 35 36 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 20.1330 10.6090 28.6660 C.ar 1 T44 -0.0403
14
+ 2 C2 21.3270 10.1840 28.0590 C.ar 1 T44 -0.0541
15
+ 3 C3 21.5560 10.3250 26.6700 C.ar 1 T44 0.0381
16
+ 4 C4 20.5570 10.9130 25.8390 C.ar 1 T44 0.1288
17
+ 5 C5 19.3850 11.3270 26.4330 C.ar 1 T44 0.0381
18
+ 6 C6 19.1360 11.1940 27.8270 C.ar 1 T44 -0.0541
19
+ 7 C7 19.9460 10.4410 30.1810 C.3 1 T44 0.0324
20
+ 8 C8 20.1380 9.0470 30.7770 C.3 1 T44 0.0365
21
+ 9 C9 19.8630 8.9210 32.3160 C.2 1 T44 0.0864
22
+ 10 C1' 21.4480 12.2100 23.9490 C.ar 1 T44 0.1107
23
+ 11 C2' 21.6110 12.2340 22.5600 C.ar 1 T44 -0.0230
24
+ 12 C3' 22.2530 13.3490 21.9790 C.ar 1 T44 0.0330
25
+ 13 C4' 22.7570 14.4910 22.7330 C.ar 1 T44 0.0996
26
+ 14 C5' 22.5470 14.3770 24.1240 C.ar 1 T44 0.0330
27
+ 15 C6' 21.9120 13.2880 24.7570 C.ar 1 T44 -0.0230
28
+ 16 N8 19.2120 8.0910 30.0630 N.4 1 T44 0.2340
29
+ 17 O4 20.7970 11.0580 24.4730 O.3 1 T44 -0.2638
30
+ 18 O4' 23.3510 15.5100 22.1520 O.3 1 T44 -0.3355
31
+ 19 O9 18.8240 9.4440 32.7560 O.co2 1 T44 -0.5641
32
+ 20 O10 20.7020 8.3070 32.9980 O.co2 1 T44 -0.5641
33
+ 21 I3 23.3470 9.6790 25.8460 I 1 T44 -0.0570
34
+ 22 I3' 22.5010 13.3930 19.9130 I 1 T44 -0.0586
35
+ 23 I5 17.9040 12.1940 25.2380 I 1 T44 -0.0570
36
+ 24 I5' 23.2150 15.9280 25.3310 I 1 T44 -0.0586
37
+ 25 H1 22.0972 9.7337 28.6747 H 1 T44 0.0581
38
+ 26 H2 18.1972 11.5338 28.2493 H 1 T44 0.0581
39
+ 27 H3 18.9216 10.7614 30.4218 H 1 T44 0.0481
40
+ 28 H4 20.6654 11.1102 30.6757 H 1 T44 0.0481
41
+ 29 H5 21.1805 8.7466 30.5957 H 1 T44 0.1046
42
+ 30 H6 21.2531 11.4164 21.9447 H 1 T44 0.0576
43
+ 31 H7 21.7801 13.2716 25.8328 H 1 T44 0.0576
44
+ 32 H8 19.3259 7.1650 30.4445 H 1 T44 0.2012
45
+ 33 H9 19.4343 8.0791 29.0799 H 1 T44 0.2012
46
+ 34 H10 18.2578 8.3909 30.1882 H 1 T44 0.2012
47
+ 35 H11 23.3778 15.3664 21.2133 H 1 T44 0.2470
48
+ @<TRIPOS>BOND
49
+ 1 2 1 ar
50
+ 2 6 1 ar
51
+ 3 1 7 1
52
+ 4 3 2 ar
53
+ 5 4 3 ar
54
+ 6 3 21 1
55
+ 7 4 5 ar
56
+ 8 17 4 1
57
+ 9 5 6 ar
58
+ 10 5 23 1
59
+ 11 7 8 1
60
+ 12 8 9 1
61
+ 13 8 16 1
62
+ 14 9 19 ar
63
+ 15 9 20 ar
64
+ 16 10 11 ar
65
+ 17 10 15 ar
66
+ 18 10 17 1
67
+ 19 11 12 ar
68
+ 20 12 13 ar
69
+ 21 12 22 1
70
+ 22 13 14 ar
71
+ 23 13 18 1
72
+ 24 14 15 ar
73
+ 25 14 24 1
74
+ 26 2 25 1
75
+ 27 6 26 1
76
+ 28 7 27 1
77
+ 29 7 28 1
78
+ 30 8 29 1
79
+ 31 11 30 1
80
+ 32 15 31 1
81
+ 33 16 32 1
82
+ 34 16 33 1
83
+ 35 16 34 1
84
+ 36 18 35 1
85
+ @<TRIPOS>SUBSTRUCTURE
86
+ 1 T44 1
87
+
1hk5/1hk5_ligand.sdf ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1hk5_ligand
2
+ -I-interpret-
3
+
4
+ 36 37 0 0 0 0 0 0 0 0999 V2000
5
+ 20.1330 10.6090 28.6660 C 0 0 0 0 0
6
+ 21.3270 10.1840 28.0590 C 0 0 0 0 0
7
+ 21.5560 10.3250 26.6700 C 0 0 0 0 0
8
+ 20.5570 10.9130 25.8390 C 0 0 0 0 0
9
+ 19.3850 11.3270 26.4330 C 0 0 0 0 0
10
+ 19.1360 11.1940 27.8270 C 0 0 0 0 0
11
+ 19.9460 10.4410 30.1810 C 0 0 0 0 0
12
+ 20.1380 9.0470 30.7770 C 0 0 0 0 0
13
+ 19.8630 8.9210 32.3160 C 0 0 0 0 0
14
+ 21.4480 12.2100 23.9490 C 0 0 0 0 0
15
+ 21.6110 12.2340 22.5600 C 0 0 0 0 0
16
+ 22.2530 13.3490 21.9790 C 0 0 0 0 0
17
+ 22.7570 14.4910 22.7330 C 0 0 0 0 0
18
+ 22.5470 14.3770 24.1240 C 0 0 0 0 0
19
+ 21.9120 13.2880 24.7570 C 0 0 0 0 0
20
+ 19.2120 8.0910 30.0630 N 0 3 0 0 0
21
+ 20.7970 11.0580 24.4730 O 0 0 0 0 0
22
+ 23.3510 15.5100 22.1520 O 0 0 0 0 0
23
+ 18.8240 9.4440 32.7560 O 0 0 0 0 0
24
+ 20.7020 8.3070 32.9980 O 0 0 0 0 0
25
+ 23.3470 9.6790 25.8460 I 0 0 0 0 0
26
+ 22.5010 13.3930 19.9130 I 0 0 0 0 0
27
+ 17.9040 12.1940 25.2380 I 0 0 0 0 0
28
+ 23.2150 15.9280 25.3310 I 0 0 0 0 0
29
+ 22.1015 9.7312 28.6781 H 0 0 0 0 0
30
+ 18.1920 11.5357 28.2516 H 0 0 0 0 0
31
+ 18.9043 10.6972 30.3740 H 0 0 0 0 0
32
+ 20.7181 11.0599 30.6381 H 0 0 0 0 0
33
+ 21.1946 8.8171 30.6400 H 0 0 0 0 0
34
+ 21.2511 11.4119 21.9413 H 0 0 0 0 0
35
+ 21.7794 13.2716 25.8388 H 0 0 0 0 0
36
+ 19.3281 7.1544 30.4498 H 0 0 0 0 0
37
+ 18.2469 8.3955 30.1903 H 0 0 0 0 0
38
+ 19.4378 8.0798 29.0684 H 0 0 0 0 0
39
+ 23.6066 16.1523 22.8182 H 0 0 0 0 0
40
+ 18.3442 9.8565 32.0340 H 0 0 0 0 0
41
+ 2 1 4 0 0 0
42
+ 6 1 4 0 0 0
43
+ 1 7 1 0 0 0
44
+ 3 2 4 0 0 0
45
+ 4 3 4 0 0 0
46
+ 3 21 1 0 0 0
47
+ 4 5 4 0 0 0
48
+ 17 4 1 0 0 0
49
+ 5 6 4 0 0 0
50
+ 5 23 1 0 0 0
51
+ 7 8 1 0 0 0
52
+ 8 9 1 0 0 0
53
+ 8 16 1 0 0 0
54
+ 9 19 1 0 0 0
55
+ 9 20 2 0 0 0
56
+ 10 11 4 0 0 0
57
+ 10 15 4 0 0 0
58
+ 10 17 1 0 0 0
59
+ 11 12 4 0 0 0
60
+ 12 13 4 0 0 0
61
+ 12 22 1 0 0 0
62
+ 13 14 4 0 0 0
63
+ 13 18 1 0 0 0
64
+ 14 15 4 0 0 0
65
+ 14 24 1 0 0 0
66
+ 2 25 1 0 0 0
67
+ 6 26 1 0 0 0
68
+ 7 27 1 0 0 0
69
+ 7 28 1 0 0 0
70
+ 8 29 1 0 0 0
71
+ 11 30 1 0 0 0
72
+ 15 31 1 0 0 0
73
+ 16 32 1 0 0 0
74
+ 16 33 1 0 0 0
75
+ 16 34 1 0 0 0
76
+ 18 35 1 0 0 0
77
+ 19 36 1 0 0 0
78
+ M END
79
+ $$$$
1hk5/1hk5_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hk5/1hk5_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1il9/1il9_ligand.mol2 ADDED
@@ -0,0 +1,53 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1il9_ligand
7
+ 18 19 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 3.6780 1.6530 7.4100 N.am 1 MOG -0.1842
14
+ 2 C2 3.6120 1.2400 8.7030 C.2 1 MOG 0.2345
15
+ 3 N3 2.4190 0.9320 9.2570 N.2 1 MOG -0.2681
16
+ 4 C4 1.2970 1.0380 8.5140 C.2 1 MOG 0.1707
17
+ 5 C5 1.3470 1.4570 7.1900 C.2 1 MOG 0.0966
18
+ 6 C6 2.5860 1.7770 6.6220 C.2 1 MOG 0.2125
19
+ 7 O6 2.7220 2.1460 5.5060 O.2 1 MOG -0.4101
20
+ 8 N7 0.0800 1.4390 6.7860 N.2 1 MOG -0.3162
21
+ 9 C8 -0.6110 1.0220 7.8690 C.2 1 MOG 0.1698
22
+ 10 O9 0.0960 0.7640 8.9570 O.3 1 MOG -0.2194
23
+ 11 C10 -2.1250 0.8560 7.8090 C.3 1 MOG 0.0216
24
+ 12 N2 4.6870 1.1130 9.5010 N.pl3 1 MOG -0.2810
25
+ 13 H1 4.5735 1.8750 7.0242 H 1 MOG 0.2516
26
+ 14 H2 -2.4844 1.1296 6.8060 H 1 MOG 0.0475
27
+ 15 H3 -2.5956 1.5099 8.5580 H 1 MOG 0.0475
28
+ 16 H4 -2.3877 -0.1912 8.0196 H 1 MOG 0.0475
29
+ 17 H5 4.5716 0.7947 10.4738 H 1 MOG 0.1895
30
+ 18 H6 5.6258 1.3340 9.1394 H 1 MOG 0.1895
31
+ @<TRIPOS>BOND
32
+ 1 1 2 am
33
+ 2 1 6 am
34
+ 3 2 3 2
35
+ 4 2 12 1
36
+ 5 3 4 1
37
+ 6 4 5 2
38
+ 7 4 10 1
39
+ 8 5 6 1
40
+ 9 5 8 1
41
+ 10 6 7 2
42
+ 11 8 9 2
43
+ 12 9 10 1
44
+ 13 9 11 1
45
+ 14 1 13 1
46
+ 15 11 14 1
47
+ 16 11 15 1
48
+ 17 11 16 1
49
+ 18 12 17 1
50
+ 19 12 18 1
51
+ @<TRIPOS>SUBSTRUCTURE
52
+ 1 MOG 1
53
+
1il9/1il9_ligand.sdf ADDED
@@ -0,0 +1,43 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1il9_ligand
2
+ -I-interpret-
3
+
4
+ 18 19 0 0 0 0 0 0 0 0999 V2000
5
+ 3.6780 1.6530 7.4100 N 0 0 0 0 0
6
+ 3.6120 1.2400 8.7030 C 0 0 0 0 0
7
+ 2.4190 0.9320 9.2570 N 0 0 0 0 0
8
+ 1.2970 1.0380 8.5140 C 0 0 0 0 0
9
+ 1.3470 1.4570 7.1900 C 0 0 0 0 0
10
+ 2.5860 1.7770 6.6220 C 0 0 0 0 0
11
+ 2.7220 2.1460 5.5060 O 0 0 0 0 0
12
+ 0.0800 1.4390 6.7860 N 0 0 0 0 0
13
+ -0.6110 1.0220 7.8690 C 0 0 0 0 0
14
+ 0.0960 0.7640 8.9570 O 0 0 0 0 0
15
+ -2.1250 0.8560 7.8090 C 0 0 0 0 0
16
+ 4.6870 1.1130 9.5010 N 0 0 0 0 0
17
+ 4.5914 1.8794 7.0165 H 0 0 0 0 0
18
+ -2.5847 1.8133 7.5633 H 0 0 0 0 0
19
+ -2.3788 0.1225 7.0437 H 0 0 0 0 0
20
+ -2.4904 0.5139 8.7773 H 0 0 0 0 0
21
+ 4.5725 0.7994 10.4648 H 0 0 0 0 0
22
+ 5.6169 1.3302 9.1424 H 0 0 0 0 0
23
+ 1 2 1 0 0 0
24
+ 1 6 1 0 0 0
25
+ 2 3 2 0 0 0
26
+ 2 12 1 0 0 0
27
+ 3 4 1 0 0 0
28
+ 4 5 4 0 0 0
29
+ 4 10 4 0 0 0
30
+ 5 6 1 0 0 0
31
+ 5 8 4 0 0 0
32
+ 6 7 2 0 0 0
33
+ 8 9 4 0 0 0
34
+ 9 10 4 0 0 0
35
+ 9 11 1 0 0 0
36
+ 1 13 1 0 0 0
37
+ 11 14 1 0 0 0
38
+ 11 15 1 0 0 0
39
+ 11 16 1 0 0 0
40
+ 12 17 1 0 0 0
41
+ 12 18 1 0 0 0
42
+ M END
43
+ $$$$
1il9/1il9_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1il9/1il9_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mxo/1mxo_ligand.mol2 ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1mxo_ligand
7
+ 35 36 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CAF 22.0080 4.7220 10.7950 C.2 1 SM2 -0.0791
14
+ 2 CAC 20.7600 5.4040 10.9430 C.2 1 SM2 -0.0924
15
+ 3 CAB 20.5650 5.9240 12.1790 C.2 1 SM2 -0.0189
16
+ 4 SAD 21.8790 5.6140 13.2200 S.3 1 SM2 -0.0419
17
+ 5 CAE 22.7380 4.7620 11.9850 C.2 1 SM2 0.0307
18
+ 6 CAG 24.1110 4.1630 12.2860 C.3 1 SM2 0.0818
19
+ 7 CAH 24.9890 5.2250 12.9510 C.2 1 SM2 0.1904
20
+ 8 OAI 25.3250 6.2360 12.3190 O.2 1 SM2 -0.3936
21
+ 9 NAJ 25.3560 5.0080 14.2470 N.am 1 SM2 -0.2815
22
+ 10 CAK 26.1670 5.9170 15.0590 C.3 1 SM2 0.0855
23
+ 11 B 26.7870 5.1490 16.3560 B 1 SM2 0.7343
24
+ 12 OAT 25.7820 4.1740 16.9060 O.3 1 SM2 -0.4949
25
+ 13 OAO 27.1450 6.1380 17.4150 O.3 1 SM2 -0.4949
26
+ 14 CAL 25.2810 7.1340 15.4190 C.ar 1 SM2 -0.0253
27
+ 15 CAQ 24.2220 7.0080 16.3390 C.ar 1 SM2 -0.0454
28
+ 16 CAM 25.4900 8.3820 14.7510 C.ar 1 SM2 -0.0569
29
+ 17 CAN 24.6020 9.4610 15.0120 C.ar 1 SM2 -0.0649
30
+ 18 CAS 23.5310 9.3130 15.9330 C.ar 1 SM2 -0.0545
31
+ 19 CAR 23.3420 8.0750 16.6030 C.ar 1 SM2 0.0035
32
+ 20 CAU 22.2260 7.8620 17.5950 C.2 1 SM2 0.0613
33
+ 21 OAW 21.1330 7.3920 17.1530 O.co2 1 SM2 -0.5607
34
+ 22 OAV 22.4800 8.1360 18.7930 O.co2 1 SM2 -0.5607
35
+ 23 H1 22.3435 4.2375 9.8793 H 1 SM2 0.0284
36
+ 24 H2 20.0335 5.4969 10.1371 H 1 SM2 0.0373
37
+ 25 H3 19.6732 6.4755 12.4730 H 1 SM2 0.0603
38
+ 26 H4 24.5812 3.8315 11.3485 H 1 SM2 0.0685
39
+ 27 H5 23.9970 3.3035 12.9630 H 1 SM2 0.0685
40
+ 28 H6 25.0461 4.1599 14.6768 H 1 SM2 0.1866
41
+ 29 H7 27.0115 6.2749 14.4519 H 1 SM2 0.0583
42
+ 30 H8 26.1576 3.7206 17.6516 H 1 SM2 0.1668
43
+ 31 H9 27.5184 5.6816 18.1598 H 1 SM2 0.1668
44
+ 32 H10 24.0809 6.0661 16.8567 H 1 SM2 0.0590
45
+ 33 H11 26.3132 8.5029 14.0562 H 1 SM2 0.0578
46
+ 34 H12 24.7439 10.4072 14.5024 H 1 SM2 0.0606
47
+ 35 H13 22.8598 10.1425 16.1240 H 1 SM2 0.0593
48
+ @<TRIPOS>BOND
49
+ 1 1 2 1
50
+ 2 1 5 2
51
+ 3 2 3 2
52
+ 4 3 4 1
53
+ 5 4 5 1
54
+ 6 5 6 1
55
+ 7 6 7 1
56
+ 8 7 8 2
57
+ 9 7 9 am
58
+ 10 9 10 1
59
+ 11 10 11 1
60
+ 12 10 14 1
61
+ 13 11 12 1
62
+ 14 11 13 1
63
+ 15 14 15 ar
64
+ 16 14 16 ar
65
+ 17 15 19 ar
66
+ 18 16 17 ar
67
+ 19 17 18 ar
68
+ 20 18 19 ar
69
+ 21 19 20 1
70
+ 22 20 21 ar
71
+ 23 20 22 ar
72
+ 24 1 23 1
73
+ 25 2 24 1
74
+ 26 3 25 1
75
+ 27 6 26 1
76
+ 28 6 27 1
77
+ 29 9 28 1
78
+ 30 10 29 1
79
+ 31 12 30 1
80
+ 32 13 31 1
81
+ 33 15 32 1
82
+ 34 16 33 1
83
+ 35 17 34 1
84
+ 36 18 35 1
85
+ @<TRIPOS>SUBSTRUCTURE
86
+ 1 SM2 1
87
+
1mxo/1mxo_ligand.sdf ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1mxo_ligand
2
+ -I-interpret-
3
+
4
+ 36 37 0 0 0 0 0 0 0 0999 V2000
5
+ 22.0080 4.7220 10.7950 C 0 0 0 0 0
6
+ 20.7600 5.4040 10.9430 C 0 0 0 0 0
7
+ 20.5650 5.9240 12.1790 C 0 0 0 0 0
8
+ 21.8790 5.6140 13.2200 S 0 0 0 0 0
9
+ 22.7380 4.7620 11.9850 C 0 0 0 0 0
10
+ 24.1110 4.1630 12.2860 C 0 0 0 0 0
11
+ 24.9890 5.2250 12.9510 C 0 0 0 0 0
12
+ 25.3250 6.2360 12.3190 O 0 0 0 0 0
13
+ 25.3560 5.0080 14.2470 N 0 0 0 0 0
14
+ 26.1670 5.9170 15.0590 C 0 0 0 0 0
15
+ 26.7870 5.1490 16.3560 B 0 0 0 0 0
16
+ 25.7820 4.1740 16.9060 O 0 0 0 0 0
17
+ 27.1450 6.1380 17.4150 O 0 0 0 0 0
18
+ 25.2810 7.1340 15.4190 C 0 0 0 0 0
19
+ 24.2220 7.0080 16.3390 C 0 0 0 0 0
20
+ 25.4900 8.3820 14.7510 C 0 0 0 0 0
21
+ 24.6020 9.4610 15.0120 C 0 0 0 0 0
22
+ 23.5310 9.3130 15.9330 C 0 0 0 0 0
23
+ 23.3420 8.0750 16.6030 C 0 0 0 0 0
24
+ 22.2260 7.8620 17.5950 C 0 0 0 0 0
25
+ 21.1330 7.3920 17.1530 O 0 0 0 0 0
26
+ 22.4800 8.1360 18.7930 O 0 0 0 0 0
27
+ 22.3438 4.2370 9.8784 H 0 0 0 0 0
28
+ 20.0329 5.4970 10.1363 H 0 0 0 0 0
29
+ 19.6723 6.4760 12.4733 H 0 0 0 0 0
30
+ 24.5770 3.8322 11.3578 H 0 0 0 0 0
31
+ 23.9990 3.3099 12.9551 H 0 0 0 0 0
32
+ 25.0399 4.1430 14.6854 H 0 0 0 0 0
33
+ 27.0365 6.2735 14.5068 H 0 0 0 0 0
34
+ 26.1559 3.7270 17.6689 H 0 0 0 0 0
35
+ 27.5088 5.6754 18.1735 H 0 0 0 0 0
36
+ 24.0801 6.0609 16.8596 H 0 0 0 0 0
37
+ 26.3178 8.5036 14.0524 H 0 0 0 0 0
38
+ 24.7447 10.4124 14.4996 H 0 0 0 0 0
39
+ 22.8561 10.1471 16.1251 H 0 0 0 0 0
40
+ 21.1982 7.2731 16.2026 H 0 0 0 0 0
41
+ 1 2 4 0 0 0
42
+ 1 5 4 0 0 0
43
+ 2 3 4 0 0 0
44
+ 3 4 4 0 0 0
45
+ 4 5 4 0 0 0
46
+ 5 6 1 0 0 0
47
+ 6 7 1 0 0 0
48
+ 7 8 2 0 0 0
49
+ 7 9 1 0 0 0
50
+ 9 10 1 0 0 0
51
+ 10 11 1 0 0 0
52
+ 10 14 1 0 0 0
53
+ 11 12 1 0 0 0
54
+ 11 13 1 0 0 0
55
+ 14 15 4 0 0 0
56
+ 14 16 4 0 0 0
57
+ 15 19 4 0 0 0
58
+ 16 17 4 0 0 0
59
+ 17 18 4 0 0 0
60
+ 18 19 4 0 0 0
61
+ 19 20 1 0 0 0
62
+ 20 21 1 0 0 0
63
+ 20 22 2 0 0 0
64
+ 1 23 1 0 0 0
65
+ 2 24 1 0 0 0
66
+ 3 25 1 0 0 0
67
+ 6 26 1 0 0 0
68
+ 6 27 1 0 0 0
69
+ 9 28 1 0 0 0
70
+ 10 29 1 0 0 0
71
+ 12 30 1 0 0 0
72
+ 13 31 1 0 0 0
73
+ 15 32 1 0 0 0
74
+ 16 33 1 0 0 0
75
+ 17 34 1 0 0 0
76
+ 18 35 1 0 0 0
77
+ 21 36 1 0 0 0
78
+ M END
79
+ $$$$
1mxo/1mxo_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mxo/1mxo_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o47/1o47_ligand.mol2 ADDED
@@ -0,0 +1,169 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1o47_ligand
7
+ 75 78 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 19.4240 24.9570 20.1250 C.ar 1 822 -0.0068
14
+ 2 C2 19.9800 25.8960 19.2510 C.ar 1 822 -0.0280
15
+ 3 C3 19.1920 26.3790 18.1810 C.ar 1 822 -0.0385
16
+ 4 C4 17.8020 26.0000 18.0910 C.ar 1 822 0.0219
17
+ 5 C5 17.2850 25.0700 18.9970 C.ar 1 822 -0.0385
18
+ 6 C6 18.0830 24.5020 19.9870 C.ar 1 822 -0.0280
19
+ 7 C11 16.9190 26.6460 17.0140 C.3 1 822 0.2931
20
+ 8 F12 15.8890 25.8170 16.7100 F 1 822 -0.2419
21
+ 9 F13 17.6140 26.8760 15.8720 F 1 822 -0.2419
22
+ 10 P14 16.3220 28.3460 17.4480 P.3 1 822 0.0966
23
+ 11 O15 15.1940 28.7000 16.4530 O.co2 1 822 -0.5668
24
+ 12 O16 17.3820 29.3300 17.2510 O.co2 1 822 -0.5668
25
+ 13 O17 15.6890 28.4760 18.8650 O.co2 1 822 -0.5668
26
+ 14 C18 20.3070 24.3950 21.1770 C.3 1 822 0.0367
27
+ 15 C19 19.9480 25.0170 22.5210 C.3 1 822 0.1450
28
+ 16 C22 20.6960 24.2990 23.6180 C.2 1 822 0.2068
29
+ 17 N23 19.9660 23.2750 24.1800 N.am 1 822 -0.2635
30
+ 18 O24 21.8530 24.6550 23.9280 O.2 1 822 -0.3941
31
+ 19 N25 20.2830 26.4220 22.5370 N.am 1 822 -0.2633
32
+ 20 C26 19.5610 27.3450 23.1640 C.2 1 822 0.1753
33
+ 21 O27 18.6200 27.0650 23.8980 O.2 1 822 -0.3972
34
+ 22 C28 19.9670 28.8210 22.8380 C.3 1 822 0.0258
35
+ 23 C32 20.5770 22.3410 25.0850 C.3 1 822 0.1312
36
+ 24 C33 21.6280 21.5460 24.2610 C.2 1 822 0.2060
37
+ 25 N34 22.4330 20.6070 24.9690 N.am 1 822 -0.2598
38
+ 26 O37 21.7590 21.6650 23.0380 O.2 1 822 -0.3942
39
+ 27 C38 22.2570 20.2680 26.3960 C.3 1 822 0.0362
40
+ 28 C39 20.9350 19.5430 26.6110 C.3 1 822 -0.0321
41
+ 29 C42 23.3850 19.7250 24.2360 C.3 1 822 0.0680
42
+ 30 C43 22.7690 18.3660 23.9430 C.ar 1 822 -0.0198
43
+ 31 C46 19.7630 20.5430 26.8230 C.3 1 822 -0.0470
44
+ 32 C49 19.4480 21.4420 25.5810 C.3 1 822 -0.0123
45
+ 33 C58 21.6950 18.2980 23.0160 C.ar 1 822 -0.0570
46
+ 34 C59 21.0810 17.0480 22.7270 C.ar 1 822 -0.0600
47
+ 35 C60 21.6030 15.9300 23.3900 C.ar 1 822 -0.0242
48
+ 36 C61 22.6530 16.0030 24.3330 C.ar 1 822 -0.0600
49
+ 37 C62 23.2220 17.2200 24.6140 C.ar 1 822 -0.0570
50
+ 38 C67 20.9300 14.6240 23.0890 C.ar 1 822 -0.0221
51
+ 39 C68 21.6630 13.4050 23.0050 C.ar 1 822 -0.0557
52
+ 40 C69 20.9670 12.1930 22.7170 C.ar 1 822 -0.0622
53
+ 41 C70 19.5830 12.1750 22.5330 C.ar 1 822 -0.0627
54
+ 42 C71 18.8250 13.3490 22.6960 C.ar 1 822 -0.0622
55
+ 43 C72 19.5010 14.5720 22.9550 C.ar 1 822 -0.0557
56
+ 44 H1 20.9960 26.2471 19.3910 H 1 822 0.0652
57
+ 45 H2 19.6291 27.0301 17.4326 H 1 822 0.0835
58
+ 46 H3 16.2415 24.7849 18.9278 H 1 822 0.0835
59
+ 47 H4 17.6908 23.7296 20.6386 H 1 822 0.0652
60
+ 48 H5 21.3561 24.6215 20.9358 H 1 822 0.0547
61
+ 49 H6 20.1696 23.3048 21.2283 H 1 822 0.0547
62
+ 50 H7 18.8666 24.9068 22.6894 H 1 822 0.0833
63
+ 51 H8 18.9963 23.1802 23.9548 H 1 822 0.1883
64
+ 52 H9 21.1044 26.7168 22.0488 H 1 822 0.1885
65
+ 53 H10 19.3196 29.5116 23.3984 H 1 822 0.0467
66
+ 54 H11 19.8511 29.0035 21.7595 H 1 822 0.0467
67
+ 55 H12 21.0155 28.9853 23.1271 H 1 822 0.0467
68
+ 56 H13 21.0608 22.8535 25.9295 H 1 822 0.0800
69
+ 57 H14 22.2641 21.1927 26.9917 H 1 822 0.0524
70
+ 58 H15 23.0835 19.6177 26.7185 H 1 822 0.0524
71
+ 59 H16 21.0207 18.8997 27.4992 H 1 822 0.0285
72
+ 60 H17 20.7200 18.9228 25.7283 H 1 822 0.0285
73
+ 61 H18 24.2872 19.5842 24.8494 H 1 822 0.0689
74
+ 62 H19 23.6592 20.2060 23.2855 H 1 822 0.0689
75
+ 63 H20 20.0196 21.2000 27.6671 H 1 822 0.0268
76
+ 64 H21 18.8589 19.9665 27.0686 H 1 822 0.0268
77
+ 65 H22 19.1615 20.7778 24.7523 H 1 822 0.0312
78
+ 66 H23 18.5976 22.0883 25.8438 H 1 822 0.0312
79
+ 67 H24 21.3429 19.1998 22.5282 H 1 822 0.0561
80
+ 68 H25 20.2538 16.9650 22.0313 H 1 822 0.0609
81
+ 69 H26 23.0057 15.1063 24.8297 H 1 822 0.0609
82
+ 70 H27 24.0154 17.2953 25.3488 H 1 822 0.0561
83
+ 71 H28 22.7361 13.3984 23.1580 H 1 822 0.0615
84
+ 72 H29 21.5246 11.2666 22.6394 H 1 822 0.0615
85
+ 73 H30 19.0886 11.2490 22.2624 H 1 822 0.0610
86
+ 74 H31 17.7437 13.3212 22.6252 H 1 822 0.0615
87
+ 75 H32 18.9256 15.4854 23.0535 H 1 822 0.0615
88
+ @<TRIPOS>BOND
89
+ 1 1 2 ar
90
+ 2 1 6 ar
91
+ 3 1 14 1
92
+ 4 2 3 ar
93
+ 5 3 4 ar
94
+ 6 4 5 ar
95
+ 7 4 7 1
96
+ 8 5 6 ar
97
+ 9 7 8 1
98
+ 10 7 9 1
99
+ 11 7 10 1
100
+ 12 10 11 ar
101
+ 13 10 12 ar
102
+ 14 10 13 ar
103
+ 15 14 15 1
104
+ 16 15 16 1
105
+ 17 15 19 1
106
+ 18 16 17 am
107
+ 19 16 18 2
108
+ 20 17 23 1
109
+ 21 19 20 am
110
+ 22 20 21 2
111
+ 23 20 22 1
112
+ 24 23 24 1
113
+ 25 23 32 1
114
+ 26 24 25 am
115
+ 27 24 26 2
116
+ 28 25 27 1
117
+ 29 25 29 1
118
+ 30 27 28 1
119
+ 31 28 31 1
120
+ 32 29 30 1
121
+ 33 30 33 ar
122
+ 34 30 37 ar
123
+ 35 31 32 1
124
+ 36 33 34 ar
125
+ 37 34 35 ar
126
+ 38 35 36 ar
127
+ 39 35 38 1
128
+ 40 36 37 ar
129
+ 41 38 39 ar
130
+ 42 38 43 ar
131
+ 43 39 40 ar
132
+ 44 40 41 ar
133
+ 45 41 42 ar
134
+ 46 42 43 ar
135
+ 47 2 44 1
136
+ 48 3 45 1
137
+ 49 5 46 1
138
+ 50 6 47 1
139
+ 51 14 48 1
140
+ 52 14 49 1
141
+ 53 15 50 1
142
+ 54 17 51 1
143
+ 55 19 52 1
144
+ 56 22 53 1
145
+ 57 22 54 1
146
+ 58 22 55 1
147
+ 59 23 56 1
148
+ 60 27 57 1
149
+ 61 27 58 1
150
+ 62 28 59 1
151
+ 63 28 60 1
152
+ 64 29 61 1
153
+ 65 29 62 1
154
+ 66 31 63 1
155
+ 67 31 64 1
156
+ 68 32 65 1
157
+ 69 32 66 1
158
+ 70 33 67 1
159
+ 71 34 68 1
160
+ 72 36 69 1
161
+ 73 37 70 1
162
+ 74 39 71 1
163
+ 75 40 72 1
164
+ 76 41 73 1
165
+ 77 42 74 1
166
+ 78 43 75 1
167
+ @<TRIPOS>SUBSTRUCTURE
168
+ 1 822 1
169
+
1o47/1o47_ligand.sdf ADDED
@@ -0,0 +1,163 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1o47_ligand
2
+ -I-interpret-
3
+
4
+ 77 80 0 0 0 0 0 0 0 0999 V2000
5
+ 19.4240 24.9570 20.1250 C 0 0 0 0 0
6
+ 19.9800 25.8960 19.2510 C 0 0 0 0 0
7
+ 19.1920 26.3790 18.1810 C 0 0 0 0 0
8
+ 17.8020 26.0000 18.0910 C 0 0 0 0 0
9
+ 17.2850 25.0700 18.9970 C 0 0 0 0 0
10
+ 18.0830 24.5020 19.9870 C 0 0 0 0 0
11
+ 16.9190 26.6460 17.0140 C 0 0 0 0 0
12
+ 15.8890 25.8170 16.7100 F 0 0 0 0 0
13
+ 17.6140 26.8760 15.8720 F 0 0 0 0 0
14
+ 16.3220 28.3460 17.4480 P 0 0 0 0 0
15
+ 15.1940 28.7000 16.4530 O 0 0 0 0 0
16
+ 17.3820 29.3300 17.2510 O 0 0 0 0 0
17
+ 15.6890 28.4760 18.8650 O 0 0 0 0 0
18
+ 20.3070 24.3950 21.1770 C 0 0 0 0 0
19
+ 19.9480 25.0170 22.5210 C 0 0 0 0 0
20
+ 20.6960 24.2990 23.6180 C 0 0 0 0 0
21
+ 19.9660 23.2750 24.1800 N 0 0 0 0 0
22
+ 21.8530 24.6550 23.9280 O 0 0 0 0 0
23
+ 20.2830 26.4220 22.5370 N 0 0 0 0 0
24
+ 19.5610 27.3450 23.1640 C 0 0 0 0 0
25
+ 18.6200 27.0650 23.8980 O 0 0 0 0 0
26
+ 19.9670 28.8210 22.8380 C 0 0 0 0 0
27
+ 20.5770 22.3410 25.0850 C 0 0 0 0 0
28
+ 21.6280 21.5460 24.2610 C 0 0 0 0 0
29
+ 22.4330 20.6070 24.9690 N 0 0 0 0 0
30
+ 21.7590 21.6650 23.0380 O 0 0 0 0 0
31
+ 22.2570 20.2680 26.3960 C 0 0 0 0 0
32
+ 20.9350 19.5430 26.6110 C 0 0 0 0 0
33
+ 23.3850 19.7250 24.2360 C 0 0 0 0 0
34
+ 22.7690 18.3660 23.9430 C 0 0 0 0 0
35
+ 19.7630 20.5430 26.8230 C 0 0 0 0 0
36
+ 19.4480 21.4420 25.5810 C 0 0 0 0 0
37
+ 21.6950 18.2980 23.0160 C 0 0 0 0 0
38
+ 21.0810 17.0480 22.7270 C 0 0 0 0 0
39
+ 21.6030 15.9300 23.3900 C 0 0 0 0 0
40
+ 22.6530 16.0030 24.3330 C 0 0 0 0 0
41
+ 23.2220 17.2200 24.6140 C 0 0 0 0 0
42
+ 20.9300 14.6240 23.0890 C 0 0 0 0 0
43
+ 21.6630 13.4050 23.0050 C 0 0 0 0 0
44
+ 20.9670 12.1930 22.7170 C 0 0 0 0 0
45
+ 19.5830 12.1750 22.5330 C 0 0 0 0 0
46
+ 18.8250 13.3490 22.6960 C 0 0 0 0 0
47
+ 19.5010 14.5720 22.9550 C 0 0 0 0 0
48
+ 21.0016 26.2490 19.3918 H 0 0 0 0 0
49
+ 19.6315 27.0337 17.4285 H 0 0 0 0 0
50
+ 16.2357 24.7833 18.9274 H 0 0 0 0 0
51
+ 17.6886 23.7253 20.6422 H 0 0 0 0 0
52
+ 14.4738 28.0729 16.5512 H 0 0 0 0 0
53
+ 14.9969 27.8186 18.9666 H 0 0 0 0 0
54
+ 21.3469 24.6178 20.9379 H 0 0 0 0 0
55
+ 20.1725 23.3145 21.2274 H 0 0 0 0 0
56
+ 18.8745 24.9180 22.6817 H 0 0 0 0 0
57
+ 18.9769 23.1783 23.9503 H 0 0 0 0 0
58
+ 21.1209 26.7227 22.0390 H 0 0 0 0 0
59
+ 19.1310 29.3286 22.3568 H 0 0 0 0 0
60
+ 20.2244 29.3383 23.7623 H 0 0 0 0 0
61
+ 20.8273 28.8205 22.1687 H 0 0 0 0 0
62
+ 21.0762 22.8012 25.9377 H 0 0 0 0 0
63
+ 22.2568 21.1873 26.9816 H 0 0 0 0 0
64
+ 23.0735 19.6174 26.7094 H 0 0 0 0 0
65
+ 21.0235 18.9215 27.5021 H 0 0 0 0 0
66
+ 20.7218 18.9447 25.7252 H 0 0 0 0 0
67
+ 24.2687 19.5779 24.8569 H 0 0 0 0 0
68
+ 23.6391 20.2013 23.2891 H 0 0 0 0 0
69
+ 20.0539 21.2095 27.6349 H 0 0 0 0 0
70
+ 18.8700 19.9514 27.0245 H 0 0 0 0 0
71
+ 19.2262 20.7575 24.7622 H 0 0 0 0 0
72
+ 18.6440 22.1104 25.8891 H 0 0 0 0 0
73
+ 21.3409 19.2048 22.5255 H 0 0 0 0 0
74
+ 20.2493 16.9646 22.0275 H 0 0 0 0 0
75
+ 23.0076 15.1014 24.8324 H 0 0 0 0 0
76
+ 24.0198 17.2957 25.3529 H 0 0 0 0 0
77
+ 22.7421 13.3984 23.1588 H 0 0 0 0 0
78
+ 21.5277 11.2615 22.6390 H 0 0 0 0 0
79
+ 19.0859 11.2439 22.2609 H 0 0 0 0 0
80
+ 17.7377 13.3210 22.6248 H 0 0 0 0 0
81
+ 18.9224 15.4904 23.0541 H 0 0 0 0 0
82
+ 1 2 4 0 0 0
83
+ 1 6 4 0 0 0
84
+ 1 14 1 0 0 0
85
+ 2 3 4 0 0 0
86
+ 3 4 4 0 0 0
87
+ 4 5 4 0 0 0
88
+ 4 7 1 0 0 0
89
+ 5 6 4 0 0 0
90
+ 7 8 1 0 0 0
91
+ 7 9 1 0 0 0
92
+ 7 10 1 0 0 0
93
+ 10 11 1 0 0 0
94
+ 10 12 2 0 0 0
95
+ 10 13 1 0 0 0
96
+ 14 15 1 0 0 0
97
+ 15 16 1 0 0 0
98
+ 15 19 1 0 0 0
99
+ 16 17 1 0 0 0
100
+ 16 18 2 0 0 0
101
+ 17 23 1 0 0 0
102
+ 19 20 1 0 0 0
103
+ 20 21 2 0 0 0
104
+ 20 22 1 0 0 0
105
+ 23 24 1 0 0 0
106
+ 23 32 1 0 0 0
107
+ 24 25 1 0 0 0
108
+ 24 26 2 0 0 0
109
+ 25 27 1 0 0 0
110
+ 25 29 1 0 0 0
111
+ 27 28 1 0 0 0
112
+ 28 31 1 0 0 0
113
+ 29 30 1 0 0 0
114
+ 30 33 4 0 0 0
115
+ 30 37 4 0 0 0
116
+ 31 32 1 0 0 0
117
+ 33 34 4 0 0 0
118
+ 34 35 4 0 0 0
119
+ 35 36 4 0 0 0
120
+ 35 38 1 0 0 0
121
+ 36 37 4 0 0 0
122
+ 38 39 4 0 0 0
123
+ 38 43 4 0 0 0
124
+ 39 40 4 0 0 0
125
+ 40 41 4 0 0 0
126
+ 41 42 4 0 0 0
127
+ 42 43 4 0 0 0
128
+ 2 44 1 0 0 0
129
+ 3 45 1 0 0 0
130
+ 5 46 1 0 0 0
131
+ 6 47 1 0 0 0
132
+ 11 48 1 0 0 0
133
+ 13 49 1 0 0 0
134
+ 14 50 1 0 0 0
135
+ 14 51 1 0 0 0
136
+ 15 52 1 0 0 0
137
+ 17 53 1 0 0 0
138
+ 19 54 1 0 0 0
139
+ 22 55 1 0 0 0
140
+ 22 56 1 0 0 0
141
+ 22 57 1 0 0 0
142
+ 23 58 1 0 0 0
143
+ 27 59 1 0 0 0
144
+ 27 60 1 0 0 0
145
+ 28 61 1 0 0 0
146
+ 28 62 1 0 0 0
147
+ 29 63 1 0 0 0
148
+ 29 64 1 0 0 0
149
+ 31 65 1 0 0 0
150
+ 31 66 1 0 0 0
151
+ 32 67 1 0 0 0
152
+ 32 68 1 0 0 0
153
+ 33 69 1 0 0 0
154
+ 34 70 1 0 0 0
155
+ 36 71 1 0 0 0
156
+ 37 72 1 0 0 0
157
+ 39 73 1 0 0 0
158
+ 40 74 1 0 0 0
159
+ 41 75 1 0 0 0
160
+ 42 76 1 0 0 0
161
+ 43 77 1 0 0 0
162
+ M END
163
+ $$$$
1o47/1o47_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,857 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C SER A 1 2.350 16.098 7.488 1.00 85.22 C
2
+ ATOM 2 CA SER A 1 2.065 15.648 6.059 1.00 83.91 C
3
+ ATOM 3 CB SER A 1 1.199 16.692 5.351 1.00 76.30 C
4
+ ATOM 4 N SER A 1 1.415 14.342 6.035 1.00 81.15 N
5
+ ATOM 5 O SER A 1 1.542 15.867 8.391 1.00 79.91 O
6
+ ATOM 6 OG SER A 1 1.748 17.989 5.505 1.00 58.82 O
7
+ ATOM 7 C ILE A 2 2.966 18.048 9.648 1.00 89.89 C
8
+ ATOM 8 CA ILE A 2 3.953 17.000 9.138 1.00 89.54 C
9
+ ATOM 9 CB ILE A 2 5.385 17.580 9.116 1.00 85.75 C
10
+ ATOM 10 CD1 ILE A 2 7.384 18.050 10.648 1.00 66.44 C
11
+ ATOM 11 CG1 ILE A 2 5.881 17.835 10.544 1.00 68.81 C
12
+ ATOM 12 CG2 ILE A 2 5.435 18.864 8.282 1.00 69.00 C
13
+ ATOM 13 N ILE A 2 3.543 16.539 7.817 1.00 87.85 N
14
+ ATOM 14 O ILE A 2 2.742 18.164 10.856 1.00 88.71 O
15
+ ATOM 15 C GLN A 3 0.132 19.285 9.781 1.00 89.59 C
16
+ ATOM 16 CA GLN A 3 1.367 19.827 9.068 1.00 89.66 C
17
+ ATOM 17 CB GLN A 3 0.954 20.585 7.805 1.00 85.50 C
18
+ ATOM 18 CD GLN A 3 1.673 22.050 5.870 1.00 68.90 C
19
+ ATOM 19 CG GLN A 3 2.084 21.385 7.171 1.00 73.15 C
20
+ ATOM 20 N GLN A 3 2.299 18.753 8.739 1.00 88.13 N
21
+ ATOM 21 NE2 GLN A 3 2.556 22.879 5.324 1.00 60.38 N
22
+ ATOM 22 O GLN A 3 -0.567 20.028 10.473 1.00 87.90 O
23
+ ATOM 23 OE1 GLN A 3 0.573 21.819 5.360 1.00 70.01 O
24
+ ATOM 24 C ALA A 4 -1.036 17.025 11.641 1.00 91.76 C
25
+ ATOM 25 CA ALA A 4 -1.287 17.445 10.195 1.00 91.67 C
26
+ ATOM 26 CB ALA A 4 -1.751 16.247 9.371 1.00 89.68 C
27
+ ATOM 27 N ALA A 4 -0.090 18.036 9.604 1.00 91.42 N
28
+ ATOM 28 O ALA A 4 -1.971 16.673 12.364 1.00 90.63 O
29
+ ATOM 29 C GLU A 5 0.185 17.657 14.335 1.00 94.39 C
30
+ ATOM 30 CA GLU A 5 0.553 16.586 13.314 1.00 94.54 C
31
+ ATOM 31 CB GLU A 5 2.044 16.253 13.415 1.00 93.84 C
32
+ ATOM 32 CD GLU A 5 1.905 13.774 12.878 1.00 87.69 C
33
+ ATOM 33 CG GLU A 5 2.487 15.125 12.494 1.00 91.23 C
34
+ ATOM 34 N GLU A 5 0.214 17.009 11.959 1.00 94.21 N
35
+ ATOM 35 O GLU A 5 0.476 18.838 14.138 1.00 93.72 O
36
+ ATOM 36 OE1 GLU A 5 1.513 13.593 14.053 1.00 87.69 O
37
+ ATOM 37 OE2 GLU A 5 1.843 12.887 11.997 1.00 87.92 O
38
+ ATOM 38 C GLU A 6 0.347 18.829 17.198 1.00 94.77 C
39
+ ATOM 39 CA GLU A 6 -0.849 18.136 16.550 1.00 94.58 C
40
+ ATOM 40 CB GLU A 6 -1.663 17.391 17.611 1.00 93.02 C
41
+ ATOM 41 CD GLU A 6 -3.830 16.198 18.189 1.00 77.11 C
42
+ ATOM 42 CG GLU A 6 -3.015 16.898 17.115 1.00 82.90 C
43
+ ATOM 43 N GLU A 6 -0.421 17.221 15.496 1.00 94.47 N
44
+ ATOM 44 O GLU A 6 0.238 19.968 17.655 1.00 94.21 O
45
+ ATOM 45 OE1 GLU A 6 -3.261 15.842 19.247 1.00 75.22 O
46
+ ATOM 46 OE2 GLU A 6 -5.047 16.001 17.973 1.00 72.37 O
47
+ ATOM 47 C TRP A 7 3.409 19.624 17.011 1.00 95.23 C
48
+ ATOM 48 CA TRP A 7 2.635 18.673 17.917 1.00 95.67 C
49
+ ATOM 49 CB TRP A 7 3.540 17.521 18.363 1.00 95.13 C
50
+ ATOM 50 CD1 TRP A 7 3.099 15.238 17.277 1.00 88.42 C
51
+ ATOM 51 CD2 TRP A 7 4.590 16.505 16.190 1.00 89.54 C
52
+ ATOM 52 CE2 TRP A 7 4.442 15.285 15.495 1.00 91.28 C
53
+ ATOM 53 CE3 TRP A 7 5.480 17.467 15.691 1.00 91.76 C
54
+ ATOM 54 CG TRP A 7 3.722 16.453 17.326 1.00 93.21 C
55
+ ATOM 55 CH2 TRP A 7 6.014 15.958 13.859 1.00 89.97 C
56
+ ATOM 56 CZ2 TRP A 7 5.151 15.001 14.325 1.00 91.27 C
57
+ ATOM 57 CZ3 TRP A 7 6.185 17.182 14.527 1.00 90.84 C
58
+ ATOM 58 N TRP A 7 1.448 18.161 17.241 1.00 95.06 N
59
+ ATOM 59 NE1 TRP A 7 3.528 14.530 16.178 1.00 92.85 N
60
+ ATOM 60 O TRP A 7 4.409 20.214 17.429 1.00 94.18 O
61
+ ATOM 61 C TYR A 8 3.149 22.091 14.910 1.00 94.67 C
62
+ ATOM 62 CA TYR A 8 3.750 20.691 14.851 1.00 95.19 C
63
+ ATOM 63 CB TYR A 8 3.694 20.159 13.416 1.00 94.67 C
64
+ ATOM 64 CD1 TYR A 8 5.760 21.158 12.359 1.00 90.57 C
65
+ ATOM 65 CD2 TYR A 8 3.625 21.806 11.506 1.00 90.32 C
66
+ ATOM 66 CE1 TYR A 8 6.388 21.984 11.435 1.00 90.41 C
67
+ ATOM 67 CE2 TYR A 8 4.243 22.636 10.576 1.00 90.56 C
68
+ ATOM 68 CG TYR A 8 4.371 21.057 12.409 1.00 93.40 C
69
+ ATOM 69 CZ TYR A 8 5.622 22.718 10.548 1.00 89.74 C
70
+ ATOM 70 N TYR A 8 3.056 19.787 15.760 1.00 95.11 N
71
+ ATOM 71 O TYR A 8 1.985 22.288 14.554 1.00 93.59 O
72
+ ATOM 72 OH TYR A 8 6.240 23.539 9.630 1.00 83.46 O
73
+ ATOM 73 C PHE A 9 3.897 25.369 14.461 1.00 92.90 C
74
+ ATOM 74 CA PHE A 9 3.421 24.419 15.553 1.00 93.94 C
75
+ ATOM 75 CB PHE A 9 3.867 24.932 16.926 1.00 93.57 C
76
+ ATOM 76 CD1 PHE A 9 2.364 25.373 18.895 1.00 90.80 C
77
+ ATOM 77 CD2 PHE A 9 2.818 23.103 18.296 1.00 90.52 C
78
+ ATOM 78 CE1 PHE A 9 1.561 24.939 19.947 1.00 90.18 C
79
+ ATOM 79 CE2 PHE A 9 2.017 22.662 19.344 1.00 90.64 C
80
+ ATOM 80 CG PHE A 9 2.999 24.461 18.062 1.00 92.96 C
81
+ ATOM 81 CZ PHE A 9 1.389 23.581 20.169 1.00 89.86 C
82
+ ATOM 82 N PHE A 9 3.925 23.071 15.322 1.00 94.07 N
83
+ ATOM 83 O PHE A 9 3.549 26.552 14.465 1.00 90.99 O
84
+ ATOM 84 C GLY A 10 6.074 26.752 12.821 1.00 92.92 C
85
+ ATOM 85 CA GLY A 10 5.140 25.626 12.423 1.00 92.96 C
86
+ ATOM 86 N GLY A 10 4.690 24.829 13.554 1.00 93.21 N
87
+ ATOM 87 O GLY A 10 7.044 26.533 13.550 1.00 91.80 O
88
+ ATOM 88 C LYS A 11 6.304 29.895 13.769 1.00 91.59 C
89
+ ATOM 89 CA LYS A 11 6.665 29.128 12.500 1.00 92.09 C
90
+ ATOM 90 CB LYS A 11 6.623 30.064 11.292 1.00 90.46 C
91
+ ATOM 91 CD LYS A 11 7.167 30.451 8.865 1.00 79.77 C
92
+ ATOM 92 CE LYS A 11 7.691 29.829 7.577 1.00 73.45 C
93
+ ATOM 93 CG LYS A 11 7.199 29.459 10.021 1.00 84.14 C
94
+ ATOM 94 N LYS A 11 5.768 27.992 12.300 1.00 92.20 N
95
+ ATOM 95 NZ LYS A 11 7.615 30.783 6.431 1.00 63.07 N
96
+ ATOM 96 O LYS A 11 5.536 30.858 13.722 1.00 89.78 O
97
+ ATOM 97 C ILE A 12 7.850 30.416 16.712 1.00 92.69 C
98
+ ATOM 98 CA ILE A 12 6.464 30.175 16.119 1.00 92.74 C
99
+ ATOM 99 CB ILE A 12 5.556 29.463 17.147 1.00 91.92 C
100
+ ATOM 100 CD1 ILE A 12 5.614 27.596 18.900 1.00 85.36 C
101
+ ATOM 101 CG1 ILE A 12 6.199 28.151 17.609 1.00 89.02 C
102
+ ATOM 102 CG2 ILE A 12 4.164 29.214 16.557 1.00 88.88 C
103
+ ATOM 103 N ILE A 12 6.582 29.403 14.887 1.00 92.83 N
104
+ ATOM 104 O ILE A 12 8.763 29.609 16.520 1.00 91.77 O
105
+ ATOM 105 C THR A 13 9.636 31.080 19.194 1.00 92.81 C
106
+ ATOM 106 CA THR A 13 9.319 31.924 17.963 1.00 92.43 C
107
+ ATOM 107 CB THR A 13 9.346 33.417 18.340 1.00 91.32 C
108
+ ATOM 108 CG2 THR A 13 8.964 34.292 17.150 1.00 85.06 C
109
+ ATOM 109 N THR A 13 8.029 31.546 17.395 1.00 92.27 N
110
+ ATOM 110 O THR A 13 8.739 30.484 19.793 1.00 92.35 O
111
+ ATOM 111 OG1 THR A 13 8.419 33.652 19.408 1.00 85.72 O
112
+ ATOM 112 C ARG A 14 10.618 30.975 21.891 1.00 92.34 C
113
+ ATOM 113 CA ARG A 14 11.355 30.412 20.681 1.00 92.50 C
114
+ ATOM 114 CB ARG A 14 12.864 30.595 20.855 1.00 91.16 C
115
+ ATOM 115 CD ARG A 14 14.930 30.116 22.214 1.00 82.90 C
116
+ ATOM 116 CG ARG A 14 13.418 29.968 22.125 1.00 85.48 C
117
+ ATOM 117 CZ ARG A 14 16.328 28.535 23.503 1.00 75.41 C
118
+ ATOM 118 N ARG A 14 10.901 31.046 19.448 1.00 92.44 N
119
+ ATOM 119 NE ARG A 14 15.457 29.538 23.448 1.00 79.14 N
120
+ ATOM 120 NH1 ARG A 14 16.791 27.975 22.391 1.00 66.66 N
121
+ ATOM 121 NH2 ARG A 14 16.742 28.088 24.680 1.00 64.94 N
122
+ ATOM 122 O ARG A 14 10.162 30.221 22.753 1.00 91.51 O
123
+ ATOM 123 C ARG A 15 8.353 32.513 23.215 1.00 92.68 C
124
+ ATOM 124 CA ARG A 15 9.821 32.912 23.113 1.00 92.43 C
125
+ ATOM 125 CB ARG A 15 9.943 34.430 22.971 1.00 90.72 C
126
+ ATOM 126 CD ARG A 15 9.650 36.703 24.015 1.00 76.04 C
127
+ ATOM 127 CG ARG A 15 9.458 35.203 24.188 1.00 80.65 C
128
+ ATOM 128 CZ ARG A 15 9.250 38.763 25.323 1.00 66.28 C
129
+ ATOM 129 N ARG A 15 10.470 32.237 21.993 1.00 92.45 N
130
+ ATOM 130 NE ARG A 15 9.151 37.446 25.170 1.00 70.24 N
131
+ ATOM 131 NH1 ARG A 15 9.836 39.512 24.396 1.00 53.08 N
132
+ ATOM 132 NH2 ARG A 15 8.760 39.338 26.413 1.00 48.32 N
133
+ ATOM 133 O ARG A 15 7.839 32.291 24.313 1.00 91.98 O
134
+ ATOM 134 C GLU A 16 6.089 30.635 22.524 1.00 93.19 C
135
+ ATOM 135 CA GLU A 16 6.236 32.093 22.099 1.00 92.82 C
136
+ ATOM 136 CB GLU A 16 5.613 32.303 20.716 1.00 91.23 C
137
+ ATOM 137 CD GLU A 16 3.267 32.711 21.602 1.00 75.89 C
138
+ ATOM 138 CG GLU A 16 4.143 31.922 20.640 1.00 81.51 C
139
+ ATOM 139 N GLU A 16 7.636 32.505 22.099 1.00 92.89 N
140
+ ATOM 140 O GLU A 16 5.170 30.290 23.269 1.00 92.54 O
141
+ ATOM 141 OE1 GLU A 16 3.766 33.677 22.223 1.00 71.01 O
142
+ ATOM 142 OE2 GLU A 16 2.074 32.360 21.735 1.00 68.99 O
143
+ ATOM 143 C SER A 17 7.187 28.281 23.983 1.00 93.59 C
144
+ ATOM 144 CA SER A 17 7.001 28.409 22.475 1.00 93.84 C
145
+ ATOM 145 CB SER A 17 8.075 27.597 21.750 1.00 92.99 C
146
+ ATOM 146 N SER A 17 7.044 29.805 22.053 1.00 93.68 N
147
+ ATOM 147 O SER A 17 6.512 27.478 24.631 1.00 92.76 O
148
+ ATOM 148 OG SER A 17 9.370 27.965 22.194 1.00 83.23 O
149
+ ATOM 149 C GLU A 18 7.024 29.465 26.740 1.00 92.19 C
150
+ ATOM 150 CA GLU A 18 8.268 29.003 25.985 1.00 92.67 C
151
+ ATOM 151 CB GLU A 18 9.467 29.878 26.360 1.00 91.82 C
152
+ ATOM 152 CD GLU A 18 11.975 30.240 26.185 1.00 86.95 C
153
+ ATOM 153 CG GLU A 18 10.808 29.295 25.942 1.00 88.89 C
154
+ ATOM 154 N GLU A 18 8.047 29.025 24.542 1.00 92.77 N
155
+ ATOM 155 O GLU A 18 6.648 28.868 27.751 1.00 91.14 O
156
+ ATOM 156 OE1 GLU A 18 11.740 31.410 26.564 1.00 84.96 O
157
+ ATOM 157 OE2 GLU A 18 13.133 29.807 25.992 1.00 84.89 O
158
+ ATOM 158 C ARG A 19 4.132 29.920 26.969 1.00 91.52 C
159
+ ATOM 159 CA ARG A 19 5.202 31.005 26.908 1.00 91.53 C
160
+ ATOM 160 CB ARG A 19 4.666 32.227 26.158 1.00 90.27 C
161
+ ATOM 161 CD ARG A 19 2.914 34.030 26.005 1.00 79.29 C
162
+ ATOM 162 CG ARG A 19 3.517 32.929 26.866 1.00 83.74 C
163
+ ATOM 163 CZ ARG A 19 1.030 32.966 24.808 1.00 70.36 C
164
+ ATOM 164 N ARG A 19 6.418 30.507 26.273 1.00 91.86 N
165
+ ATOM 165 NE ARG A 19 2.253 33.487 24.822 1.00 73.24 N
166
+ ATOM 166 NH1 ARG A 19 0.307 32.903 25.921 1.00 54.77 N
167
+ ATOM 167 NH2 ARG A 19 0.525 32.501 23.674 1.00 50.28 N
168
+ ATOM 168 O ARG A 19 3.464 29.757 27.993 1.00 90.54 O
169
+ ATOM 169 C LEU A 20 3.348 26.923 26.781 1.00 92.33 C
170
+ ATOM 170 CA LEU A 20 2.959 28.096 25.888 1.00 92.39 C
171
+ ATOM 171 CB LEU A 20 2.775 27.615 24.445 1.00 91.78 C
172
+ ATOM 172 CD1 LEU A 20 2.245 28.094 22.042 1.00 87.10 C
173
+ ATOM 173 CD2 LEU A 20 0.695 28.889 23.849 1.00 86.83 C
174
+ ATOM 174 CG LEU A 20 2.147 28.614 23.473 1.00 89.83 C
175
+ ATOM 175 N LEU A 20 3.962 29.153 25.950 1.00 92.38 N
176
+ ATOM 176 O LEU A 20 2.506 26.375 27.496 1.00 91.58 O
177
+ ATOM 177 C LEU A 21 5.195 25.620 28.971 1.00 91.89 C
178
+ ATOM 178 CA LEU A 21 5.061 25.385 27.471 1.00 92.82 C
179
+ ATOM 179 CB LEU A 21 6.400 24.918 26.894 1.00 92.50 C
180
+ ATOM 180 CD1 LEU A 21 7.745 24.140 24.926 1.00 90.87 C
181
+ ATOM 181 CD2 LEU A 21 5.721 22.845 25.652 1.00 90.61 C
182
+ ATOM 182 CG LEU A 21 6.346 24.231 25.529 1.00 92.32 C
183
+ ATOM 183 N LEU A 21 4.608 26.596 26.794 1.00 92.77 N
184
+ ATOM 184 O LEU A 21 5.126 24.674 29.761 1.00 90.34 O
185
+ ATOM 185 C LEU A 22 4.291 27.381 31.495 1.00 88.51 C
186
+ ATOM 186 CA LEU A 22 5.623 27.172 30.785 1.00 89.73 C
187
+ ATOM 187 CB LEU A 22 6.500 28.417 30.945 1.00 88.68 C
188
+ ATOM 188 CD1 LEU A 22 8.684 29.610 30.632 1.00 82.98 C
189
+ ATOM 189 CD2 LEU A 22 8.656 27.250 31.487 1.00 82.68 C
190
+ ATOM 190 CG LEU A 22 7.975 28.260 30.570 1.00 86.57 C
191
+ ATOM 191 N LEU A 22 5.419 26.870 29.373 1.00 90.44 N
192
+ ATOM 192 O LEU A 22 4.260 27.708 32.683 1.00 85.81 O
193
+ ATOM 193 C ASN A 23 1.921 26.083 32.608 1.00 86.64 C
194
+ ATOM 194 CA ASN A 23 1.944 27.127 31.495 1.00 86.66 C
195
+ ATOM 195 CB ASN A 23 0.800 26.877 30.510 1.00 84.81 C
196
+ ATOM 196 CG ASN A 23 -0.566 27.066 31.140 1.00 77.86 C
197
+ ATOM 197 N ASN A 23 3.226 27.139 30.799 1.00 87.67 N
198
+ ATOM 198 ND2 ASN A 23 -1.544 27.455 30.331 1.00 69.75 N
199
+ ATOM 199 O ASN A 23 2.283 24.926 32.388 1.00 84.43 O
200
+ ATOM 200 OD1 ASN A 23 -0.740 26.865 32.345 1.00 71.65 O
201
+ ATOM 201 C ALA A 24 0.862 24.351 34.886 1.00 81.79 C
202
+ ATOM 202 CA ALA A 24 1.684 25.627 35.043 1.00 81.13 C
203
+ ATOM 203 CB ALA A 24 1.218 26.411 36.267 1.00 76.17 C
204
+ ATOM 204 N ALA A 24 1.599 26.457 33.843 1.00 81.25 N
205
+ ATOM 205 O ALA A 24 1.146 23.339 35.532 1.00 78.71 O
206
+ ATOM 206 C GLU A 25 -0.248 22.053 33.068 1.00 85.58 C
207
+ ATOM 207 CA GLU A 25 -0.918 23.123 33.926 1.00 84.22 C
208
+ ATOM 208 CB GLU A 25 -2.257 23.530 33.308 1.00 80.56 C
209
+ ATOM 209 CD GLU A 25 -4.470 24.739 33.622 1.00 68.90 C
210
+ ATOM 210 CG GLU A 25 -3.098 24.432 34.200 1.00 72.18 C
211
+ ATOM 211 N GLU A 25 -0.054 24.287 34.090 1.00 84.20 N
212
+ ATOM 212 O GLU A 25 -0.699 20.906 33.031 1.00 83.66 O
213
+ ATOM 213 OE1 GLU A 25 -4.706 24.438 32.429 1.00 66.64 O
214
+ ATOM 214 OE2 GLU A 25 -5.314 25.287 34.365 1.00 62.00 O
215
+ ATOM 215 C ASN A 26 2.447 20.574 32.402 1.00 86.73 C
216
+ ATOM 216 CA ASN A 26 1.537 21.491 31.590 1.00 87.54 C
217
+ ATOM 217 CB ASN A 26 2.337 22.199 30.495 1.00 86.35 C
218
+ ATOM 218 CG ASN A 26 1.451 22.824 29.436 1.00 85.68 C
219
+ ATOM 219 N ASN A 26 0.861 22.465 32.441 1.00 87.06 N
220
+ ATOM 220 ND2 ASN A 26 1.979 23.819 28.733 1.00 84.98 N
221
+ ATOM 221 O ASN A 26 3.299 21.048 33.157 1.00 84.44 O
222
+ ATOM 222 OD1 ASN A 26 0.301 22.418 29.252 1.00 84.86 O
223
+ ATOM 223 C PRO A 27 4.466 18.397 32.367 1.00 89.49 C
224
+ ATOM 224 CA PRO A 27 3.073 18.391 32.994 1.00 89.06 C
225
+ ATOM 225 CB PRO A 27 2.406 17.023 32.827 1.00 87.85 C
226
+ ATOM 226 CD PRO A 27 1.158 18.520 31.372 1.00 84.81 C
227
+ ATOM 227 CG PRO A 27 1.665 17.115 31.532 1.00 85.25 C
228
+ ATOM 228 N PRO A 27 2.146 19.303 32.320 1.00 88.84 N
229
+ ATOM 229 O PRO A 27 4.643 18.892 31.252 1.00 88.88 O
230
+ ATOM 230 C ARG A 28 6.660 16.775 31.407 1.00 91.12 C
231
+ ATOM 231 CA ARG A 28 6.704 17.674 32.638 1.00 90.37 C
232
+ ATOM 232 CB ARG A 28 7.568 17.033 33.726 1.00 88.82 C
233
+ ATOM 233 CD ARG A 28 9.865 16.348 34.503 1.00 80.30 C
234
+ ATOM 234 CG ARG A 28 9.047 16.969 33.378 1.00 82.92 C
235
+ ATOM 235 CZ ARG A 28 12.211 15.651 34.853 1.00 72.79 C
236
+ ATOM 236 N ARG A 28 5.359 17.938 33.142 1.00 90.02 N
237
+ ATOM 237 NE ARG A 28 11.292 16.356 34.198 1.00 75.19 N
238
+ ATOM 238 NH1 ARG A 28 11.866 14.866 35.868 1.00 61.86 N
239
+ ATOM 239 NH2 ARG A 28 13.483 15.732 34.493 1.00 58.91 N
240
+ ATOM 240 O ARG A 28 5.887 15.816 31.360 1.00 90.63 O
241
+ ATOM 241 C GLY A 29 6.540 16.926 28.054 1.00 93.38 C
242
+ ATOM 242 CA GLY A 29 7.506 16.426 29.111 1.00 93.01 C
243
+ ATOM 243 N GLY A 29 7.471 17.210 30.335 1.00 92.43 N
244
+ ATOM 244 O GLY A 29 6.446 16.349 26.969 1.00 92.93 O
245
+ ATOM 245 C THR A 30 5.860 19.212 26.253 1.00 94.81 C
246
+ ATOM 246 CA THR A 30 4.969 18.645 27.356 1.00 94.50 C
247
+ ATOM 247 CB THR A 30 4.102 19.772 27.947 1.00 93.68 C
248
+ ATOM 248 CG2 THR A 30 3.242 20.427 26.871 1.00 90.13 C
249
+ ATOM 249 N THR A 30 5.772 17.999 28.388 1.00 94.21 N
250
+ ATOM 250 O THR A 30 6.897 19.818 26.536 1.00 94.61 O
251
+ ATOM 251 OG1 THR A 30 3.247 19.227 28.960 1.00 89.03 O
252
+ ATOM 252 C PHE A 31 5.718 19.890 22.713 1.00 95.70 C
253
+ ATOM 253 CA PHE A 31 6.427 19.347 23.947 1.00 95.79 C
254
+ ATOM 254 CB PHE A 31 7.250 18.109 23.576 1.00 95.60 C
255
+ ATOM 255 CD1 PHE A 31 5.686 16.139 23.513 1.00 94.32 C
256
+ ATOM 256 CD2 PHE A 31 6.515 17.001 21.443 1.00 94.05 C
257
+ ATOM 257 CE1 PHE A 31 4.961 15.169 22.825 1.00 93.52 C
258
+ ATOM 258 CE2 PHE A 31 5.795 16.034 20.748 1.00 93.70 C
259
+ ATOM 259 CG PHE A 31 6.468 17.062 22.829 1.00 95.18 C
260
+ ATOM 260 CZ PHE A 31 5.019 15.118 21.440 1.00 93.00 C
261
+ ATOM 261 N PHE A 31 5.468 19.030 24.999 1.00 95.58 N
262
+ ATOM 262 O PHE A 31 4.505 19.724 22.564 1.00 95.41 O
263
+ ATOM 263 C LEU A 32 7.202 20.899 19.534 1.00 95.65 C
264
+ ATOM 264 CA LEU A 32 6.001 20.837 20.472 1.00 95.65 C
265
+ ATOM 265 CB LEU A 32 5.289 22.193 20.500 1.00 95.12 C
266
+ ATOM 266 CD1 LEU A 32 7.039 23.908 19.972 1.00 87.49 C
267
+ ATOM 267 CD2 LEU A 32 5.168 24.471 21.546 1.00 87.05 C
268
+ ATOM 268 CG LEU A 32 6.098 23.371 21.044 1.00 92.72 C
269
+ ATOM 269 N LEU A 32 6.410 20.447 21.816 1.00 95.56 N
270
+ ATOM 270 O LEU A 32 8.346 20.959 19.988 1.00 95.34 O
271
+ ATOM 271 C VAL A 33 7.698 22.192 16.430 1.00 95.47 C
272
+ ATOM 272 CA VAL A 33 7.972 20.930 17.248 1.00 95.77 C
273
+ ATOM 273 CB VAL A 33 8.003 19.693 16.323 1.00 95.29 C
274
+ ATOM 274 CG1 VAL A 33 8.969 19.912 15.160 1.00 92.94 C
275
+ ATOM 275 CG2 VAL A 33 8.392 18.446 17.116 1.00 92.62 C
276
+ ATOM 276 N VAL A 33 6.964 20.793 18.294 1.00 95.78 N
277
+ ATOM 277 O VAL A 33 6.561 22.440 16.023 1.00 94.82 O
278
+ ATOM 278 C ARG A 34 9.705 24.349 14.446 1.00 94.29 C
279
+ ATOM 279 CA ARG A 34 8.589 24.203 15.474 1.00 94.52 C
280
+ ATOM 280 CB ARG A 34 8.599 25.397 16.431 1.00 93.97 C
281
+ ATOM 281 CD ARG A 34 9.734 26.603 18.328 1.00 91.03 C
282
+ ATOM 282 CG ARG A 34 9.819 25.452 17.336 1.00 92.69 C
283
+ ATOM 283 CZ ARG A 34 12.100 27.079 18.866 1.00 87.69 C
284
+ ATOM 284 N ARG A 34 8.717 22.952 16.214 1.00 94.56 N
285
+ ATOM 285 NE ARG A 34 10.894 26.638 19.213 1.00 89.32 N
286
+ ATOM 286 NH1 ARG A 34 12.329 27.534 17.639 1.00 80.49 N
287
+ ATOM 287 NH2 ARG A 34 13.086 27.066 19.751 1.00 79.93 N
288
+ ATOM 288 O ARG A 34 10.700 23.621 14.494 1.00 93.63 O
289
+ ATOM 289 C GLU A 35 11.660 26.487 13.310 1.00 93.03 C
290
+ ATOM 290 CA GLU A 35 10.604 25.634 12.614 1.00 93.43 C
291
+ ATOM 291 CB GLU A 35 10.045 26.376 11.398 1.00 92.37 C
292
+ ATOM 292 CD GLU A 35 8.571 26.283 9.330 1.00 85.24 C
293
+ ATOM 293 CG GLU A 35 9.133 25.527 10.525 1.00 88.10 C
294
+ ATOM 294 N GLU A 35 9.530 25.270 13.533 1.00 93.56 N
295
+ ATOM 295 O GLU A 35 11.333 27.314 14.164 1.00 92.02 O
296
+ ATOM 296 OE1 GLU A 35 9.216 27.250 8.866 1.00 82.33 O
297
+ ATOM 297 OE2 GLU A 35 7.476 25.905 8.857 1.00 82.10 O
298
+ ATOM 298 C SER A 36 13.938 28.402 13.034 1.00 89.81 C
299
+ ATOM 299 CA SER A 36 13.973 26.966 13.548 1.00 90.32 C
300
+ ATOM 300 CB SER A 36 15.325 26.330 13.219 1.00 89.20 C
301
+ ATOM 301 N SER A 36 12.885 26.175 12.982 1.00 90.64 N
302
+ ATOM 302 O SER A 36 13.715 28.634 11.844 1.00 88.41 O
303
+ ATOM 303 OG SER A 36 16.389 27.152 13.669 1.00 85.05 O
304
+ ATOM 304 C GLU A 37 15.616 31.036 12.912 1.00 86.89 C
305
+ ATOM 305 CA GLU A 37 14.273 30.700 13.553 1.00 87.94 C
306
+ ATOM 306 CB GLU A 37 14.018 31.619 14.751 1.00 86.26 C
307
+ ATOM 307 CD GLU A 37 12.409 32.335 16.582 1.00 79.39 C
308
+ ATOM 308 CG GLU A 37 12.612 31.508 15.322 1.00 81.29 C
309
+ ATOM 309 N GLU A 37 14.218 29.300 13.961 1.00 88.70 N
310
+ ATOM 310 O GLU A 37 15.695 31.911 12.047 1.00 84.43 O
311
+ ATOM 311 OE1 GLU A 37 12.768 31.861 17.683 1.00 75.53 O
312
+ ATOM 312 OE2 GLU A 37 11.887 33.467 16.465 1.00 75.12 O
313
+ ATOM 313 C THR A 38 18.487 29.917 11.733 1.00 85.65 C
314
+ ATOM 314 CA THR A 38 17.947 30.742 12.897 1.00 86.55 C
315
+ ATOM 315 CB THR A 38 18.906 30.629 14.097 1.00 84.90 C
316
+ ATOM 316 CG2 THR A 38 18.490 31.571 15.224 1.00 76.48 C
317
+ ATOM 317 N THR A 38 16.599 30.313 13.255 1.00 87.42 N
318
+ ATOM 318 O THR A 38 19.437 30.325 11.063 1.00 83.17 O
319
+ ATOM 319 OG1 THR A 38 18.893 29.282 14.587 1.00 78.54 O
320
+ ATOM 320 C THR A 39 17.212 27.480 9.588 1.00 85.07 C
321
+ ATOM 321 CA THR A 39 18.362 27.843 10.523 1.00 85.26 C
322
+ ATOM 322 CB THR A 39 18.974 26.558 11.111 1.00 83.86 C
323
+ ATOM 323 CG2 THR A 39 19.614 25.704 10.022 1.00 79.15 C
324
+ ATOM 324 N THR A 39 17.909 28.743 11.577 1.00 85.62 N
325
+ ATOM 325 O THR A 39 16.254 26.825 10.000 1.00 83.49 O
326
+ ATOM 326 OG1 THR A 39 19.973 26.909 12.076 1.00 78.25 O
327
+ ATOM 327 C LYS A 40 16.181 26.166 7.129 1.00 83.98 C
328
+ ATOM 328 CA LYS A 40 16.291 27.664 7.399 1.00 84.13 C
329
+ ATOM 329 CB LYS A 40 16.589 28.412 6.099 1.00 81.85 C
330
+ ATOM 330 CD LYS A 40 15.785 29.178 3.840 1.00 73.87 C
331
+ ATOM 331 CE LYS A 40 14.671 29.094 2.805 1.00 65.28 C
332
+ ATOM 332 CG LYS A 40 15.463 28.350 5.077 1.00 76.40 C
333
+ ATOM 333 N LYS A 40 17.317 27.944 8.398 1.00 84.44 N
334
+ ATOM 334 NZ LYS A 40 14.979 29.910 1.592 1.00 60.97 N
335
+ ATOM 335 O LYS A 40 17.186 25.500 6.879 1.00 82.00 O
336
+ ATOM 336 C GLY A 41 14.886 23.440 8.062 1.00 83.87 C
337
+ ATOM 337 CA GLY A 41 14.684 24.370 6.881 1.00 83.53 C
338
+ ATOM 338 N GLY A 41 14.934 25.765 7.202 1.00 83.69 N
339
+ ATOM 339 O GLY A 41 14.608 22.243 7.971 1.00 82.40 O
340
+ ATOM 340 C ALA A 42 14.501 23.229 11.296 1.00 89.61 C
341
+ ATOM 341 CA ALA A 42 15.697 23.112 10.354 1.00 88.39 C
342
+ ATOM 342 CB ALA A 42 16.977 23.532 11.071 1.00 86.82 C
343
+ ATOM 343 N ALA A 42 15.499 23.917 9.152 1.00 88.21 N
344
+ ATOM 344 O ALA A 42 13.694 24.153 11.171 1.00 89.40 O
345
+ ATOM 345 C TYR A 43 13.851 22.299 14.562 1.00 93.55 C
346
+ ATOM 346 CA TYR A 43 13.271 22.308 13.153 1.00 93.54 C
347
+ ATOM 347 CB TYR A 43 12.362 21.091 12.955 1.00 92.93 C
348
+ ATOM 348 CD1 TYR A 43 10.499 21.702 11.363 1.00 88.94 C
349
+ ATOM 349 CD2 TYR A 43 12.279 20.331 10.551 1.00 88.86 C
350
+ ATOM 350 CE1 TYR A 43 9.886 21.657 10.115 1.00 88.95 C
351
+ ATOM 351 CE2 TYR A 43 11.675 20.280 9.299 1.00 89.11 C
352
+ ATOM 352 CG TYR A 43 11.702 21.041 11.598 1.00 91.51 C
353
+ ATOM 353 CZ TYR A 43 10.480 20.945 9.091 1.00 88.16 C
354
+ ATOM 354 N TYR A 43 14.332 22.323 12.152 1.00 93.15 N
355
+ ATOM 355 O TYR A 43 15.034 22.006 14.752 1.00 93.09 O
356
+ ATOM 356 OH TYR A 43 9.877 20.896 7.854 1.00 84.75 O
357
+ ATOM 357 C CYS A 44 12.352 21.811 17.719 1.00 95.12 C
358
+ ATOM 358 CA CYS A 44 13.412 22.539 16.902 1.00 94.88 C
359
+ ATOM 359 CB CYS A 44 13.601 23.956 17.443 1.00 93.42 C
360
+ ATOM 360 N CYS A 44 13.050 22.575 15.490 1.00 94.75 N
361
+ ATOM 361 O CYS A 44 11.155 21.961 17.466 1.00 94.76 O
362
+ ATOM 362 SG CYS A 44 15.006 24.831 16.718 1.00 64.22 S
363
+ ATOM 363 C LEU A 45 12.058 21.126 20.887 1.00 95.51 C
364
+ ATOM 364 CA LEU A 45 11.976 20.365 19.568 1.00 95.57 C
365
+ ATOM 365 CB LEU A 45 12.416 18.913 19.774 1.00 95.12 C
366
+ ATOM 366 CD1 LEU A 45 10.265 17.918 20.592 1.00 90.44 C
367
+ ATOM 367 CD2 LEU A 45 12.450 16.833 21.180 1.00 90.19 C
368
+ ATOM 368 CG LEU A 45 11.736 18.154 20.915 1.00 93.61 C
369
+ ATOM 369 N LEU A 45 12.797 21.007 18.546 1.00 95.45 N
370
+ ATOM 370 O LEU A 45 13.150 21.341 21.419 1.00 95.11 O
371
+ ATOM 371 C SER A 46 10.143 21.407 23.727 1.00 94.87 C
372
+ ATOM 372 CA SER A 46 10.895 22.257 22.708 1.00 95.01 C
373
+ ATOM 373 CB SER A 46 10.215 23.619 22.566 1.00 94.42 C
374
+ ATOM 374 N SER A 46 10.971 21.586 21.414 1.00 94.90 N
375
+ ATOM 375 O SER A 46 9.034 20.942 23.458 1.00 94.37 O
376
+ ATOM 376 OG SER A 46 10.944 24.457 21.686 1.00 89.39 O
377
+ ATOM 377 C VAL A 47 10.187 21.001 27.227 1.00 94.08 C
378
+ ATOM 378 CA VAL A 47 10.164 20.331 25.855 1.00 94.45 C
379
+ ATOM 379 CB VAL A 47 10.939 18.996 25.901 1.00 93.52 C
380
+ ATOM 380 CG1 VAL A 47 10.222 17.986 26.795 1.00 84.64 C
381
+ ATOM 381 CG2 VAL A 47 11.119 18.434 24.492 1.00 83.99 C
382
+ ATOM 382 N VAL A 47 10.716 21.237 24.854 1.00 94.49 N
383
+ ATOM 383 O VAL A 47 11.206 21.564 27.632 1.00 93.08 O
384
+ ATOM 384 C SER A 48 9.675 20.527 30.275 1.00 92.11 C
385
+ ATOM 385 CA SER A 48 9.003 21.475 29.288 1.00 92.49 C
386
+ ATOM 386 CB SER A 48 7.552 21.716 29.707 1.00 91.12 C
387
+ ATOM 387 N SER A 48 9.063 20.953 27.927 1.00 92.82 N
388
+ ATOM 388 O SER A 48 9.550 19.306 30.154 1.00 90.86 O
389
+ ATOM 389 OG SER A 48 6.843 20.492 29.787 1.00 76.50 O
390
+ ATOM 390 C ASP A 49 10.980 21.142 33.514 1.00 88.81 C
391
+ ATOM 391 CA ASP A 49 11.099 20.400 32.185 1.00 89.98 C
392
+ ATOM 392 CB ASP A 49 12.572 20.170 31.841 1.00 89.00 C
393
+ ATOM 393 CG ASP A 49 13.201 19.047 32.647 1.00 86.62 C
394
+ ATOM 394 N ASP A 49 10.431 21.131 31.113 1.00 90.63 N
395
+ ATOM 395 O ASP A 49 10.611 22.318 33.544 1.00 86.70 O
396
+ ATOM 396 OD1 ASP A 49 12.462 18.258 33.275 1.00 85.30 O
397
+ ATOM 397 OD2 ASP A 49 14.448 18.952 32.656 1.00 84.20 O
398
+ ATOM 398 C PHE A 50 12.324 20.563 36.648 1.00 84.42 C
399
+ ATOM 399 CA PHE A 50 11.084 21.004 35.877 1.00 85.75 C
400
+ ATOM 400 CB PHE A 50 9.820 20.590 36.636 1.00 83.56 C
401
+ ATOM 401 CD1 PHE A 50 9.160 22.462 38.183 1.00 74.19 C
402
+ ATOM 402 CD2 PHE A 50 10.159 20.504 39.126 1.00 74.58 C
403
+ ATOM 403 CE1 PHE A 50 9.057 23.026 39.452 1.00 73.47 C
404
+ ATOM 404 CE2 PHE A 50 10.059 21.061 40.397 1.00 73.68 C
405
+ ATOM 405 CG PHE A 50 9.711 21.198 38.009 1.00 78.87 C
406
+ ATOM 406 CZ PHE A 50 9.509 22.323 40.559 1.00 70.33 C
407
+ ATOM 407 N PHE A 50 11.083 20.439 34.533 1.00 86.20 N
408
+ ATOM 408 O PHE A 50 12.638 19.372 36.701 1.00 81.30 O
409
+ ATOM 409 C ASP A 51 14.179 21.972 39.187 1.00 82.47 C
410
+ ATOM 410 CA ASP A 51 14.359 21.288 37.833 1.00 82.00 C
411
+ ATOM 411 CB ASP A 51 15.632 21.794 37.153 1.00 78.76 C
412
+ ATOM 412 CG ASP A 51 16.874 21.610 38.006 1.00 71.11 C
413
+ ATOM 413 N ASP A 51 13.198 21.506 36.977 1.00 82.12 N
414
+ ATOM 414 O ASP A 51 13.691 23.102 39.258 1.00 80.64 O
415
+ ATOM 415 OD1 ASP A 51 17.189 22.499 38.826 1.00 64.70 O
416
+ ATOM 416 OD2 ASP A 51 17.546 20.567 37.853 1.00 67.69 O
417
+ ATOM 417 C ASN A 52 14.913 23.071 41.923 1.00 79.62 C
418
+ ATOM 418 CA ASN A 52 14.216 21.729 41.720 1.00 80.04 C
419
+ ATOM 419 CB ASN A 52 14.703 20.716 42.757 1.00 75.96 C
420
+ ATOM 420 CG ASN A 52 13.807 19.496 42.847 1.00 70.23 C
421
+ ATOM 421 N ASN A 52 14.421 21.217 40.368 1.00 79.42 N
422
+ ATOM 422 ND2 ASN A 52 14.368 18.380 43.300 1.00 67.08 N
423
+ ATOM 423 O ASN A 52 14.399 23.942 42.627 1.00 77.10 O
424
+ ATOM 424 OD1 ASN A 52 12.621 19.555 42.512 1.00 68.31 O
425
+ ATOM 425 C ALA A 53 16.258 25.517 40.595 1.00 79.61 C
426
+ ATOM 426 CA ALA A 53 16.780 24.397 41.488 1.00 80.27 C
427
+ ATOM 427 CB ALA A 53 18.255 24.131 41.196 1.00 76.21 C
428
+ ATOM 428 N ALA A 53 15.998 23.175 41.311 1.00 79.76 N
429
+ ATOM 429 O ALA A 53 16.130 26.662 41.035 1.00 77.68 O
430
+ ATOM 430 C LYS A 54 14.039 26.515 38.249 1.00 79.68 C
431
+ ATOM 431 CA LYS A 54 15.545 26.332 38.417 1.00 79.44 C
432
+ ATOM 432 CB LYS A 54 16.182 25.973 37.073 1.00 76.53 C
433
+ ATOM 433 CD LYS A 54 18.276 25.680 35.707 1.00 68.37 C
434
+ ATOM 434 CE LYS A 54 19.799 25.657 35.728 1.00 60.85 C
435
+ ATOM 435 CG LYS A 54 17.703 26.017 37.078 1.00 70.82 C
436
+ ATOM 436 N LYS A 54 15.841 25.307 39.414 1.00 79.92 N
437
+ ATOM 437 NZ LYS A 54 20.363 25.242 34.409 1.00 54.91 N
438
+ ATOM 438 O LYS A 54 13.586 27.555 37.765 1.00 77.03 O
439
+ ATOM 439 C GLY A 55 11.501 25.179 37.157 1.00 83.37 C
440
+ ATOM 440 CA GLY A 55 11.863 25.564 38.579 1.00 83.01 C
441
+ ATOM 441 N GLY A 55 13.292 25.507 38.841 1.00 82.76 N
442
+ ATOM 442 O GLY A 55 12.213 24.398 36.520 1.00 81.04 O
443
+ ATOM 443 C LEU A 56 10.767 25.877 34.272 1.00 85.98 C
444
+ ATOM 444 CA LEU A 56 9.876 25.264 35.347 1.00 85.37 C
445
+ ATOM 445 CB LEU A 56 8.439 25.771 35.184 1.00 82.56 C
446
+ ATOM 446 CD1 LEU A 56 6.059 25.786 35.973 1.00 68.27 C
447
+ ATOM 447 CD2 LEU A 56 7.127 23.631 35.255 1.00 68.65 C
448
+ ATOM 448 CG LEU A 56 7.355 24.984 35.923 1.00 75.10 C
449
+ ATOM 449 N LEU A 56 10.378 25.576 36.681 1.00 85.20 N
450
+ ATOM 450 O LEU A 56 11.129 27.053 34.356 1.00 84.10 O
451
+ ATOM 451 C ASN A 57 11.728 24.805 30.940 1.00 90.74 C
452
+ ATOM 452 CA ASN A 57 12.012 25.579 32.225 1.00 89.81 C
453
+ ATOM 453 CB ASN A 57 13.502 25.509 32.568 1.00 87.94 C
454
+ ATOM 454 CG ASN A 57 13.977 24.092 32.819 1.00 80.76 C
455
+ ATOM 455 N ASN A 57 11.206 25.085 33.336 1.00 89.71 N
456
+ ATOM 456 ND2 ASN A 57 14.361 23.805 34.058 1.00 74.54 N
457
+ ATOM 457 O ASN A 57 10.949 23.850 30.946 1.00 90.11 O
458
+ ATOM 458 OD1 ASN A 57 14.001 23.261 31.908 1.00 75.77 O
459
+ ATOM 459 C VAL A 58 13.346 24.363 27.944 1.00 92.06 C
460
+ ATOM 460 CA VAL A 58 11.984 24.652 28.571 1.00 92.24 C
461
+ ATOM 461 CB VAL A 58 11.145 25.551 27.634 1.00 91.32 C
462
+ ATOM 462 CG1 VAL A 58 11.003 24.909 26.255 1.00 86.43 C
463
+ ATOM 463 CG2 VAL A 58 9.772 25.822 28.245 1.00 85.67 C
464
+ ATOM 464 N VAL A 58 12.165 25.266 29.882 1.00 91.83 N
465
+ ATOM 465 O VAL A 58 14.218 25.233 27.912 1.00 91.18 O
466
+ ATOM 466 C LYS A 59 14.499 22.756 25.291 1.00 93.08 C
467
+ ATOM 467 CA LYS A 59 14.770 22.809 26.793 1.00 92.62 C
468
+ ATOM 468 CB LYS A 59 15.298 21.458 27.277 1.00 91.07 C
469
+ ATOM 469 CD LYS A 59 16.861 22.313 29.057 1.00 76.25 C
470
+ ATOM 470 CE LYS A 59 17.227 22.277 30.534 1.00 68.19 C
471
+ ATOM 471 CG LYS A 59 15.656 21.430 28.756 1.00 80.91 C
472
+ ATOM 472 N LYS A 59 13.568 23.186 27.531 1.00 92.59 N
473
+ ATOM 473 NZ LYS A 59 18.425 23.117 30.828 1.00 59.63 N
474
+ ATOM 474 O LYS A 59 13.470 22.233 24.860 1.00 92.62 O
475
+ ATOM 475 C HIS A 60 16.344 22.462 22.457 1.00 92.98 C
476
+ ATOM 476 CA HIS A 60 15.280 23.340 23.105 1.00 93.54 C
477
+ ATOM 477 CB HIS A 60 15.399 24.775 22.591 1.00 92.75 C
478
+ ATOM 478 CD2 HIS A 60 14.614 26.582 24.280 1.00 88.30 C
479
+ ATOM 479 CE1 HIS A 60 12.543 26.775 23.588 1.00 88.75 C
480
+ ATOM 480 CG HIS A 60 14.447 25.727 23.243 1.00 91.14 C
481
+ ATOM 481 N HIS A 60 15.383 23.307 24.559 1.00 93.22 N
482
+ ATOM 482 ND1 HIS A 60 13.140 25.871 22.831 1.00 88.18 N
483
+ ATOM 483 NE2 HIS A 60 13.415 27.223 24.475 1.00 89.82 N
484
+ ATOM 484 O HIS A 60 17.527 22.561 22.793 1.00 91.99 O
485
+ ATOM 485 C TYR A 61 16.688 20.940 19.397 1.00 93.47 C
486
+ ATOM 486 CA TYR A 61 16.784 20.715 20.901 1.00 93.80 C
487
+ ATOM 487 CB TYR A 61 16.463 19.254 21.231 1.00 93.52 C
488
+ ATOM 488 CD1 TYR A 61 17.770 18.519 23.265 1.00 92.04 C
489
+ ATOM 489 CD2 TYR A 61 15.451 19.027 23.530 1.00 91.79 C
490
+ ATOM 490 CE1 TYR A 61 17.866 18.216 24.619 1.00 91.12 C
491
+ ATOM 491 CE2 TYR A 61 15.535 18.727 24.886 1.00 91.23 C
492
+ ATOM 492 CG TYR A 61 16.563 18.928 22.702 1.00 93.11 C
493
+ ATOM 493 CZ TYR A 61 16.745 18.324 25.420 1.00 90.79 C
494
+ ATOM 494 N TYR A 61 15.886 21.611 21.621 1.00 93.70 N
495
+ ATOM 495 O TYR A 61 15.608 20.820 18.813 1.00 92.75 O
496
+ ATOM 496 OH TYR A 61 16.834 18.025 26.762 1.00 88.29 O
497
+ ATOM 497 C LYS A 62 17.628 20.000 16.643 1.00 92.85 C
498
+ ATOM 498 CA LYS A 62 17.796 21.357 17.322 1.00 92.67 C
499
+ ATOM 499 CB LYS A 62 19.092 22.020 16.854 1.00 91.14 C
500
+ ATOM 500 CD LYS A 62 20.330 23.212 15.014 1.00 80.21 C
501
+ ATOM 501 CE LYS A 62 20.287 23.672 13.563 1.00 71.69 C
502
+ ATOM 502 CG LYS A 62 19.099 22.391 15.378 1.00 83.73 C
503
+ ATOM 503 N LYS A 62 17.785 21.221 18.776 1.00 92.70 N
504
+ ATOM 504 NZ LYS A 62 21.447 24.549 13.226 1.00 63.78 N
505
+ ATOM 505 O LYS A 62 18.325 19.041 16.980 1.00 92.19 O
506
+ ATOM 506 C ILE A 63 17.172 19.047 13.510 1.00 92.08 C
507
+ ATOM 507 CA ILE A 63 16.479 18.780 14.844 1.00 93.37 C
508
+ ATOM 508 CB ILE A 63 14.990 18.434 14.615 1.00 93.05 C
509
+ ATOM 509 CD1 ILE A 63 12.763 18.187 15.856 1.00 91.04 C
510
+ ATOM 510 CG1 ILE A 63 14.282 18.209 15.955 1.00 92.29 C
511
+ ATOM 511 CG2 ILE A 63 14.854 17.207 13.709 1.00 91.90 C
512
+ ATOM 512 N ILE A 63 16.630 19.937 15.719 1.00 93.51 N
513
+ ATOM 513 O ILE A 63 16.779 19.951 12.769 1.00 90.12 O
514
+ ATOM 514 C ARG A 64 18.463 17.435 10.993 1.00 89.72 C
515
+ ATOM 515 CA ARG A 64 18.926 18.429 12.053 1.00 89.67 C
516
+ ATOM 516 CB ARG A 64 20.423 18.252 12.318 1.00 87.69 C
517
+ ATOM 517 CD ARG A 64 22.475 19.011 13.567 1.00 78.77 C
518
+ ATOM 518 CG ARG A 64 20.999 19.267 13.292 1.00 80.28 C
519
+ ATOM 519 CZ ARG A 64 24.289 20.005 14.920 1.00 68.97 C
520
+ ATOM 520 N ARG A 64 18.165 18.272 13.288 1.00 90.25 N
521
+ ATOM 521 NE ARG A 64 23.030 19.991 14.496 1.00 72.53 N
522
+ ATOM 522 NH1 ARG A 64 25.155 19.086 14.506 1.00 62.15 N
523
+ ATOM 523 NH2 ARG A 64 24.689 20.943 15.766 1.00 59.42 N
524
+ ATOM 524 O ARG A 64 17.956 16.360 11.322 1.00 88.53 O
525
+ ATOM 525 C LYS A 65 19.486 16.613 7.898 1.00 86.63 C
526
+ ATOM 526 CA LYS A 65 18.225 17.026 8.654 1.00 87.16 C
527
+ ATOM 527 CB LYS A 65 17.272 17.767 7.715 1.00 85.06 C
528
+ ATOM 528 CD LYS A 65 15.668 17.659 5.777 1.00 77.80 C
529
+ ATOM 529 CE LYS A 65 15.075 16.785 4.682 1.00 71.29 C
530
+ ATOM 530 CG LYS A 65 16.692 16.898 6.609 1.00 79.09 C
531
+ ATOM 531 N LYS A 65 18.553 17.856 9.810 1.00 87.79 N
532
+ ATOM 532 NZ LYS A 65 14.144 17.554 3.802 1.00 66.96 N
533
+ ATOM 533 O LYS A 65 20.342 17.449 7.604 1.00 84.57 O
534
+ ATOM 534 C LEU A 66 20.472 15.170 5.343 1.00 85.67 C
535
+ ATOM 535 CA LEU A 66 20.703 14.871 6.820 1.00 86.09 C
536
+ ATOM 536 CB LEU A 66 20.889 13.365 7.025 1.00 84.40 C
537
+ ATOM 537 CD1 LEU A 66 21.202 11.408 8.561 1.00 74.01 C
538
+ ATOM 538 CD2 LEU A 66 22.771 13.362 8.685 1.00 74.10 C
539
+ ATOM 539 CG LEU A 66 21.337 12.920 8.419 1.00 79.24 C
540
+ ATOM 540 N LEU A 66 19.595 15.365 7.630 1.00 86.47 N
541
+ ATOM 541 O LEU A 66 19.329 15.328 4.909 1.00 83.73 O
542
+ ATOM 542 C ASP A 67 20.584 14.300 2.511 1.00 82.34 C
543
+ ATOM 543 CA ASP A 67 21.431 15.413 3.122 1.00 82.91 C
544
+ ATOM 544 CB ASP A 67 22.814 15.442 2.468 1.00 80.06 C
545
+ ATOM 545 CG ASP A 67 23.609 16.688 2.816 1.00 74.31 C
546
+ ATOM 546 N ASP A 67 21.550 15.249 4.567 1.00 82.68 N
547
+ ATOM 547 O ASP A 67 19.863 14.525 1.536 1.00 80.31 O
548
+ ATOM 548 OD1 ASP A 67 23.000 17.717 3.182 1.00 72.32 O
549
+ ATOM 549 OD2 ASP A 67 24.854 16.642 2.718 1.00 76.76 O
550
+ ATOM 550 C SER A 68 18.501 12.030 2.989 1.00 82.00 C
551
+ ATOM 551 CA SER A 68 19.973 11.962 2.600 1.00 83.01 C
552
+ ATOM 552 CB SER A 68 20.589 10.665 3.128 1.00 80.47 C
553
+ ATOM 553 N SER A 68 20.707 13.118 3.103 1.00 83.96 N
554
+ ATOM 554 O SER A 68 17.702 11.191 2.566 1.00 78.82 O
555
+ ATOM 555 OG SER A 68 20.556 10.633 4.544 1.00 72.59 O
556
+ ATOM 556 C GLY A 69 16.434 12.831 5.559 1.00 82.77 C
557
+ ATOM 557 CA GLY A 69 16.749 13.274 4.143 1.00 82.99 C
558
+ ATOM 558 N GLY A 69 18.142 13.073 3.778 1.00 83.01 N
559
+ ATOM 559 O GLY A 69 15.309 13.002 6.032 1.00 79.82 O
560
+ ATOM 560 C GLY A 70 17.098 12.885 8.687 1.00 87.60 C
561
+ ATOM 561 CA GLY A 70 17.059 11.763 7.667 1.00 87.36 C
562
+ ATOM 562 N GLY A 70 17.288 12.221 6.305 1.00 87.08 N
563
+ ATOM 563 O GLY A 70 17.746 13.911 8.465 1.00 85.71 O
564
+ ATOM 564 C PHE A 71 16.968 13.142 12.148 1.00 91.14 C
565
+ ATOM 565 CA PHE A 71 16.296 13.677 10.889 1.00 91.33 C
566
+ ATOM 566 CB PHE A 71 14.845 14.065 11.194 1.00 90.44 C
567
+ ATOM 567 CD1 PHE A 71 14.175 16.078 9.843 1.00 86.67 C
568
+ ATOM 568 CD2 PHE A 71 13.416 13.926 9.131 1.00 87.01 C
569
+ ATOM 569 CE1 PHE A 71 13.515 16.672 8.770 1.00 88.17 C
570
+ ATOM 570 CE2 PHE A 71 12.753 14.512 8.056 1.00 88.11 C
571
+ ATOM 571 CG PHE A 71 14.132 14.703 10.034 1.00 89.13 C
572
+ ATOM 572 CZ PHE A 71 12.804 15.885 7.878 1.00 87.13 C
573
+ ATOM 573 N PHE A 71 16.348 12.692 9.815 1.00 90.40 N
574
+ ATOM 574 O PHE A 71 16.902 11.944 12.432 1.00 90.27 O
575
+ ATOM 575 C TYR A 72 18.389 14.777 15.016 1.00 91.03 C
576
+ ATOM 576 CA TYR A 72 18.160 13.601 14.074 1.00 91.13 C
577
+ ATOM 577 CB TYR A 72 19.486 12.885 13.802 1.00 90.10 C
578
+ ATOM 578 CD1 TYR A 72 20.578 14.051 11.846 1.00 84.37 C
579
+ ATOM 579 CD2 TYR A 72 21.527 14.352 14.017 1.00 84.94 C
580
+ ATOM 580 CE1 TYR A 72 21.557 14.874 11.297 1.00 84.80 C
581
+ ATOM 581 CE2 TYR A 72 22.511 15.176 13.479 1.00 85.39 C
582
+ ATOM 582 CG TYR A 72 20.549 13.779 13.212 1.00 87.76 C
583
+ ATOM 583 CZ TYR A 72 22.518 15.431 12.120 1.00 82.79 C
584
+ ATOM 584 N TYR A 72 17.551 14.044 12.824 1.00 90.72 N
585
+ ATOM 585 O TYR A 72 18.491 15.924 14.573 1.00 90.11 O
586
+ ATOM 586 OH TYR A 72 23.489 16.244 11.582 1.00 78.22 O
587
+ ATOM 587 C ILE A 73 20.219 14.960 17.819 1.00 87.78 C
588
+ ATOM 588 CA ILE A 73 18.798 15.310 17.385 1.00 90.75 C
589
+ ATOM 589 CB ILE A 73 17.844 15.278 18.600 1.00 89.45 C
590
+ ATOM 590 CD1 ILE A 73 15.415 15.706 19.298 1.00 81.96 C
591
+ ATOM 591 CG1 ILE A 73 16.482 15.873 18.224 1.00 84.32 C
592
+ ATOM 592 CG2 ILE A 73 18.458 16.025 19.789 1.00 83.05 C
593
+ ATOM 593 N ILE A 73 18.362 14.391 16.339 1.00 90.76 N
594
+ ATOM 594 O ILE A 73 21.074 15.841 17.943 1.00 83.89 O
595
+ ATOM 595 C THR A 74 22.175 12.258 17.130 1.00 84.61 C
596
+ ATOM 596 CA THR A 74 21.768 13.119 18.322 1.00 84.42 C
597
+ ATOM 597 CB THR A 74 21.814 12.274 19.609 1.00 81.97 C
598
+ ATOM 598 CG2 THR A 74 21.214 13.034 20.787 1.00 71.46 C
599
+ ATOM 599 N THR A 74 20.445 13.697 18.115 1.00 85.58 N
600
+ ATOM 600 O THR A 74 21.345 11.545 16.562 1.00 82.14 O
601
+ ATOM 601 OG1 THR A 74 21.073 11.065 19.406 1.00 71.53 O
602
+ ATOM 602 C SER A 75 23.753 10.149 15.570 1.00 79.58 C
603
+ ATOM 603 CA SER A 75 23.851 11.666 15.453 1.00 79.16 C
604
+ ATOM 604 CB SER A 75 25.291 12.069 15.134 1.00 74.93 C
605
+ ATOM 605 N SER A 75 23.392 12.321 16.673 1.00 79.17 N
606
+ ATOM 606 O SER A 75 23.795 9.438 14.563 1.00 76.42 O
607
+ ATOM 607 OG SER A 75 26.147 11.779 16.225 1.00 67.32 O
608
+ ATOM 608 C ARG A 76 22.205 7.524 16.467 1.00 82.39 C
609
+ ATOM 609 CA ARG A 76 23.553 8.128 16.847 1.00 81.97 C
610
+ ATOM 610 CB ARG A 76 23.892 7.783 18.299 1.00 78.38 C
611
+ ATOM 611 CD ARG A 76 25.622 7.703 20.127 1.00 67.21 C
612
+ ATOM 612 CG ARG A 76 25.315 8.132 18.699 1.00 70.30 C
613
+ ATOM 613 CZ ARG A 76 27.457 7.958 21.765 1.00 59.83 C
614
+ ATOM 614 N ARG A 76 23.555 9.574 16.650 1.00 82.25 N
615
+ ATOM 615 NE ARG A 76 26.954 8.130 20.545 1.00 57.74 N
616
+ ATOM 616 NH1 ARG A 76 26.746 7.361 22.714 1.00 45.48 N
617
+ ATOM 617 NH2 ARG A 76 28.681 8.386 22.037 1.00 40.97 N
618
+ ATOM 618 O ARG A 76 22.117 6.336 16.154 1.00 79.84 O
619
+ ATOM 619 C THR A 77 19.271 8.715 15.092 1.00 85.98 C
620
+ ATOM 620 CA THR A 77 19.947 7.837 16.139 1.00 85.75 C
621
+ ATOM 621 CB THR A 77 19.077 7.781 17.408 1.00 83.14 C
622
+ ATOM 622 CG2 THR A 77 17.754 7.074 17.136 1.00 74.21 C
623
+ ATOM 623 N THR A 77 21.288 8.328 16.439 1.00 85.49 N
624
+ ATOM 624 O THR A 77 19.016 9.897 15.336 1.00 84.30 O
625
+ ATOM 625 OG1 THR A 77 19.782 7.073 18.435 1.00 75.82 O
626
+ ATOM 626 C GLN A 78 17.031 8.334 12.502 1.00 90.40 C
627
+ ATOM 627 CA GLN A 78 18.423 8.859 12.841 1.00 89.94 C
628
+ ATOM 628 CB GLN A 78 19.328 8.780 11.610 1.00 87.57 C
629
+ ATOM 629 CD GLN A 78 21.653 9.092 10.659 1.00 73.94 C
630
+ ATOM 630 CG GLN A 78 20.737 9.305 11.850 1.00 78.12 C
631
+ ATOM 631 N GLN A 78 19.006 8.120 13.956 1.00 89.51 N
632
+ ATOM 632 NE2 GLN A 78 22.944 9.337 10.852 1.00 64.83 N
633
+ ATOM 633 O GLN A 78 16.748 7.147 12.680 1.00 89.41 O
634
+ ATOM 634 OE1 GLN A 78 21.203 8.710 9.574 1.00 71.36 O
635
+ ATOM 635 C PHE A 79 14.530 9.415 10.188 1.00 91.25 C
636
+ ATOM 636 CA PHE A 79 14.905 8.917 11.578 1.00 91.47 C
637
+ ATOM 637 CB PHE A 79 13.937 9.486 12.619 1.00 91.09 C
638
+ ATOM 638 CD1 PHE A 79 13.831 7.916 14.582 1.00 88.92 C
639
+ ATOM 639 CD2 PHE A 79 15.052 9.958 14.821 1.00 88.96 C
640
+ ATOM 640 CE1 PHE A 79 14.147 7.567 15.893 1.00 89.05 C
641
+ ATOM 641 CE2 PHE A 79 15.372 9.616 16.133 1.00 89.30 C
642
+ ATOM 642 CG PHE A 79 14.280 9.112 14.036 1.00 90.59 C
643
+ ATOM 643 CZ PHE A 79 14.918 8.421 16.666 1.00 88.43 C
644
+ ATOM 644 N PHE A 79 16.280 9.276 11.904 1.00 90.93 N
645
+ ATOM 645 O PHE A 79 15.007 10.465 9.749 1.00 90.47 O
646
+ ATOM 646 C ASN A 80 12.188 10.102 8.200 1.00 91.15 C
647
+ ATOM 647 CA ASN A 80 13.232 8.988 8.223 1.00 91.05 C
648
+ ATOM 648 CB ASN A 80 12.702 7.749 7.499 1.00 89.19 C
649
+ ATOM 649 CG ASN A 80 13.781 6.717 7.241 1.00 80.87 C
650
+ ATOM 650 N ASN A 80 13.627 8.654 9.587 1.00 91.17 N
651
+ ATOM 651 ND2 ASN A 80 13.393 5.448 7.210 1.00 73.05 N
652
+ ATOM 652 O ASN A 80 11.914 10.681 7.147 1.00 89.91 O
653
+ ATOM 653 OD1 ASN A 80 14.955 7.058 7.071 1.00 73.44 O
654
+ ATOM 654 C SER A 81 10.528 12.011 10.776 1.00 93.09 C
655
+ ATOM 655 CA SER A 81 10.585 11.412 9.374 1.00 92.34 C
656
+ ATOM 656 CB SER A 81 9.214 10.853 8.994 1.00 91.32 C
657
+ ATOM 657 N SER A 81 11.604 10.372 9.283 1.00 91.78 N
658
+ ATOM 658 O SER A 81 10.997 11.397 11.737 1.00 92.95 O
659
+ ATOM 659 OG SER A 81 8.752 9.942 9.976 1.00 87.48 O
660
+ ATOM 660 C LEU A 82 8.815 13.054 13.017 1.00 94.44 C
661
+ ATOM 661 CA LEU A 82 9.773 13.866 12.152 1.00 93.96 C
662
+ ATOM 662 CB LEU A 82 9.240 15.291 11.979 1.00 92.46 C
663
+ ATOM 663 CD1 LEU A 82 9.512 17.636 11.135 1.00 73.58 C
664
+ ATOM 664 CD2 LEU A 82 11.369 16.545 12.424 1.00 73.44 C
665
+ ATOM 665 CG LEU A 82 10.229 16.324 11.435 1.00 84.05 C
666
+ ATOM 666 N LEU A 82 9.965 13.231 10.853 1.00 93.34 N
667
+ ATOM 667 O LEU A 82 8.950 13.028 14.242 1.00 94.16 O
668
+ ATOM 668 C GLN A 83 7.570 10.372 13.836 1.00 94.83 C
669
+ ATOM 669 CA GLN A 83 6.850 11.519 13.133 1.00 94.86 C
670
+ ATOM 670 CB GLN A 83 5.788 10.968 12.181 1.00 94.01 C
671
+ ATOM 671 CD GLN A 83 5.271 12.570 10.289 1.00 86.59 C
672
+ ATOM 672 CG GLN A 83 4.838 12.028 11.639 1.00 89.97 C
673
+ ATOM 673 N GLN A 83 7.792 12.371 12.414 1.00 94.66 N
674
+ ATOM 674 NE2 GLN A 83 4.304 12.984 9.479 1.00 84.42 N
675
+ ATOM 675 O GLN A 83 7.295 10.082 15.002 1.00 94.41 O
676
+ ATOM 676 OE1 GLN A 83 6.466 12.618 9.979 1.00 85.50 O
677
+ ATOM 677 C GLN A 84 10.140 9.200 14.869 1.00 94.28 C
678
+ ATOM 678 CA GLN A 84 9.267 8.693 13.725 1.00 94.18 C
679
+ ATOM 679 CB GLN A 84 10.131 7.993 12.676 1.00 93.07 C
680
+ ATOM 680 CD GLN A 84 10.220 6.443 10.675 1.00 81.25 C
681
+ ATOM 681 CG GLN A 84 9.337 7.144 11.691 1.00 86.18 C
682
+ ATOM 682 N GLN A 84 8.508 9.783 13.120 1.00 94.12 N
683
+ ATOM 683 NE2 GLN A 84 9.598 5.758 9.722 1.00 74.92 N
684
+ ATOM 684 O GLN A 84 10.294 8.521 15.886 1.00 93.73 O
685
+ ATOM 685 OE1 GLN A 84 11.451 6.519 10.747 1.00 79.16 O
686
+ ATOM 686 C LEU A 85 10.709 11.236 16.939 1.00 94.55 C
687
+ ATOM 687 CA LEU A 85 11.525 10.981 15.676 1.00 94.28 C
688
+ ATOM 688 CB LEU A 85 12.133 12.294 15.175 1.00 93.35 C
689
+ ATOM 689 CD1 LEU A 85 14.164 13.750 15.388 1.00 79.37 C
690
+ ATOM 690 CD2 LEU A 85 12.259 14.013 17.001 1.00 79.59 C
691
+ ATOM 691 CG LEU A 85 13.055 13.030 16.149 1.00 87.88 C
692
+ ATOM 692 N LEU A 85 10.701 10.371 14.639 1.00 93.94 N
693
+ ATOM 693 O LEU A 85 11.107 10.829 18.033 1.00 94.22 O
694
+ ATOM 694 C VAL A 86 8.206 10.865 18.622 1.00 94.91 C
695
+ ATOM 695 CA VAL A 86 8.689 12.155 17.962 1.00 95.17 C
696
+ ATOM 696 CB VAL A 86 7.482 13.023 17.542 1.00 94.73 C
697
+ ATOM 697 CG1 VAL A 86 6.468 13.122 18.680 1.00 93.27 C
698
+ ATOM 698 CG2 VAL A 86 7.949 14.414 17.116 1.00 92.85 C
699
+ ATOM 699 N VAL A 86 9.543 11.837 16.821 1.00 94.99 N
700
+ ATOM 700 O VAL A 86 8.186 10.759 19.850 1.00 94.31 O
701
+ ATOM 701 C ALA A 87 8.471 7.912 19.197 1.00 94.82 C
702
+ ATOM 702 CA ALA A 87 7.378 8.575 18.362 1.00 94.99 C
703
+ ATOM 703 CB ALA A 87 6.937 7.644 17.236 1.00 94.17 C
704
+ ATOM 704 N ALA A 87 7.833 9.851 17.819 1.00 95.10 N
705
+ ATOM 705 O ALA A 87 8.201 7.386 20.279 1.00 94.16 O
706
+ ATOM 706 C TYR A 88 10.988 8.100 20.745 1.00 94.38 C
707
+ ATOM 707 CA TYR A 88 10.776 7.408 19.404 1.00 94.54 C
708
+ ATOM 708 CB TYR A 88 12.056 7.491 18.566 1.00 94.04 C
709
+ ATOM 709 CD1 TYR A 88 13.565 5.583 19.248 1.00 89.17 C
710
+ ATOM 710 CD2 TYR A 88 14.143 7.792 19.952 1.00 88.90 C
711
+ ATOM 711 CE1 TYR A 88 14.687 5.076 19.895 1.00 88.48 C
712
+ ATOM 712 CE2 TYR A 88 15.268 7.296 20.604 1.00 88.78 C
713
+ ATOM 713 CG TYR A 88 13.277 6.946 19.268 1.00 92.35 C
714
+ ATOM 714 CZ TYR A 88 15.532 5.939 20.569 1.00 87.10 C
715
+ ATOM 715 N TYR A 88 9.654 8.000 18.683 1.00 94.48 N
716
+ ATOM 716 O TYR A 88 11.101 7.438 21.780 1.00 93.73 O
717
+ ATOM 717 OH TYR A 88 16.644 5.443 21.210 1.00 81.06 O
718
+ ATOM 718 C TYR A 89 10.130 10.152 22.947 1.00 94.14 C
719
+ ATOM 719 CA TYR A 89 11.336 10.127 22.015 1.00 94.46 C
720
+ ATOM 720 CB TYR A 89 11.779 11.558 21.696 1.00 94.01 C
721
+ ATOM 721 CD1 TYR A 89 14.258 11.341 22.132 1.00 91.17 C
722
+ ATOM 722 CD2 TYR A 89 13.547 12.088 19.977 1.00 90.93 C
723
+ ATOM 723 CE1 TYR A 89 15.587 11.439 21.734 1.00 90.58 C
724
+ ATOM 724 CE2 TYR A 89 14.873 12.190 19.569 1.00 90.67 C
725
+ ATOM 725 CG TYR A 89 13.220 11.664 21.260 1.00 93.29 C
726
+ ATOM 726 CZ TYR A 89 15.884 11.864 20.453 1.00 89.79 C
727
+ ATOM 727 N TYR A 89 11.032 9.399 20.788 1.00 94.16 N
728
+ ATOM 728 O TYR A 89 10.234 10.592 24.094 1.00 93.32 O
729
+ ATOM 729 OH TYR A 89 17.199 11.963 20.055 1.00 86.39 O
730
+ ATOM 730 C SER A 90 7.998 8.260 24.152 1.00 94.24 C
731
+ ATOM 731 CA SER A 90 7.829 9.521 23.311 1.00 94.98 C
732
+ ATOM 732 CB SER A 90 6.547 9.424 22.483 1.00 94.17 C
733
+ ATOM 733 N SER A 90 8.982 9.738 22.444 1.00 95.08 N
734
+ ATOM 734 O SER A 90 7.371 8.120 25.203 1.00 92.78 O
735
+ ATOM 735 OG SER A 90 6.250 10.665 21.866 1.00 84.11 O
736
+ ATOM 736 C LYS A 91 10.527 6.167 25.162 1.00 92.96 C
737
+ ATOM 737 CA LYS A 91 9.183 6.148 24.439 1.00 93.74 C
738
+ ATOM 738 CB LYS A 91 9.128 4.970 23.465 1.00 92.40 C
739
+ ATOM 739 CD LYS A 91 7.769 3.560 21.883 1.00 80.36 C
740
+ ATOM 740 CE LYS A 91 6.425 3.392 21.187 1.00 73.15 C
741
+ ATOM 741 CG LYS A 91 7.761 4.750 22.835 1.00 84.92 C
742
+ ATOM 742 N LYS A 91 8.946 7.406 23.736 1.00 94.19 N
743
+ ATOM 743 NZ LYS A 91 6.441 2.250 20.224 1.00 66.85 N
744
+ ATOM 744 O LYS A 91 10.715 5.457 26.151 1.00 91.25 O
745
+ ATOM 745 C HIS A 92 13.257 8.525 25.331 1.00 89.67 C
746
+ ATOM 746 CA HIS A 92 12.807 7.081 25.131 1.00 90.85 C
747
+ ATOM 747 CB HIS A 92 13.767 6.358 24.185 1.00 88.68 C
748
+ ATOM 748 CD2 HIS A 92 13.511 3.783 24.369 1.00 72.88 C
749
+ ATOM 749 CE1 HIS A 92 12.284 3.463 22.580 1.00 73.60 C
750
+ ATOM 750 CG HIS A 92 13.306 4.990 23.791 1.00 80.52 C
751
+ ATOM 751 N HIS A 92 11.442 7.019 24.620 1.00 90.96 N
752
+ ATOM 752 ND1 HIS A 92 12.534 4.758 22.674 1.00 70.63 N
753
+ ATOM 753 NE2 HIS A 92 12.865 2.849 23.597 1.00 73.23 N
754
+ ATOM 754 O HIS A 92 13.067 9.365 24.449 1.00 87.26 O
755
+ ATOM 755 C ALA A 93 15.685 10.367 25.876 1.00 85.57 C
756
+ ATOM 756 CA ALA A 93 14.366 10.189 26.623 1.00 86.58 C
757
+ ATOM 757 CB ALA A 93 14.549 10.509 28.104 1.00 84.50 C
758
+ ATOM 758 N ALA A 93 13.846 8.835 26.455 1.00 86.92 N
759
+ ATOM 759 O ALA A 93 15.886 11.371 25.188 1.00 82.67 O
760
+ ATOM 760 C ASP A 94 18.519 10.609 24.847 1.00 86.54 C
761
+ ATOM 761 CA ASP A 94 17.795 9.278 25.043 1.00 87.07 C
762
+ ATOM 762 CB ASP A 94 17.530 8.619 23.689 1.00 83.81 C
763
+ ATOM 763 CG ASP A 94 17.376 7.111 23.784 1.00 74.44 C
764
+ ATOM 764 N ASP A 94 16.546 9.464 25.776 1.00 87.76 N
765
+ ATOM 765 O ASP A 94 18.849 10.981 23.718 1.00 81.60 O
766
+ ATOM 766 OD1 ASP A 94 17.532 6.550 24.891 1.00 64.47 O
767
+ ATOM 767 OD2 ASP A 94 17.100 6.477 22.742 1.00 70.02 O
768
+ ATOM 768 C GLY A 95 18.731 13.816 25.974 1.00 85.87 C
769
+ ATOM 769 CA GLY A 95 19.611 12.597 25.772 1.00 85.18 C
770
+ ATOM 770 N GLY A 95 18.877 11.344 25.838 1.00 85.26 N
771
+ ATOM 771 O GLY A 95 19.233 14.933 26.120 1.00 84.65 O
772
+ ATOM 772 C LEU A 96 16.343 14.887 27.712 1.00 90.30 C
773
+ ATOM 773 CA LEU A 96 16.522 14.736 26.206 1.00 90.88 C
774
+ ATOM 774 CB LEU A 96 15.166 14.480 25.542 1.00 90.24 C
775
+ ATOM 775 CD1 LEU A 96 13.750 14.356 23.477 1.00 86.40 C
776
+ ATOM 776 CD2 LEU A 96 16.027 15.405 23.374 1.00 86.74 C
777
+ ATOM 777 CG LEU A 96 15.174 14.320 24.021 1.00 89.11 C
778
+ ATOM 778 N LEU A 96 17.453 13.657 25.897 1.00 90.27 N
779
+ ATOM 779 O LEU A 96 16.658 13.969 28.474 1.00 89.03 O
780
+ ATOM 780 C CYS A 97 14.505 15.332 30.054 1.00 90.23 C
781
+ ATOM 781 CA CYS A 97 15.585 16.262 29.512 1.00 90.71 C
782
+ ATOM 782 CB CYS A 97 15.163 17.718 29.708 1.00 89.78 C
783
+ ATOM 783 N CYS A 97 15.848 15.990 28.103 1.00 90.39 N
784
+ ATOM 784 O CYS A 97 14.474 15.043 31.251 1.00 88.68 O
785
+ ATOM 785 SG CYS A 97 13.668 18.170 28.801 1.00 91.27 S
786
+ ATOM 786 C HIS A 98 11.951 13.426 28.263 1.00 91.57 C
787
+ ATOM 787 CA HIS A 98 12.527 14.050 29.529 1.00 91.38 C
788
+ ATOM 788 CB HIS A 98 11.431 14.797 30.292 1.00 90.28 C
789
+ ATOM 789 CD2 HIS A 98 10.384 13.618 32.351 1.00 79.99 C
790
+ ATOM 790 CE1 HIS A 98 8.851 12.457 31.300 1.00 81.69 C
791
+ ATOM 791 CG HIS A 98 10.494 13.897 31.031 1.00 85.55 C
792
+ ATOM 792 N HIS A 98 13.635 14.946 29.218 1.00 90.60 N
793
+ ATOM 793 ND1 HIS A 98 9.521 13.154 30.397 1.00 79.69 N
794
+ ATOM 794 NE2 HIS A 98 9.355 12.720 32.493 1.00 81.98 N
795
+ ATOM 795 O HIS A 98 12.091 13.983 27.171 1.00 90.91 O
796
+ ATOM 796 C ARG A 99 9.446 12.705 26.962 1.00 93.17 C
797
+ ATOM 797 CA ARG A 99 10.614 11.792 27.319 1.00 92.86 C
798
+ ATOM 798 CB ARG A 99 10.104 10.384 27.627 1.00 90.76 C
799
+ ATOM 799 CD ARG A 99 8.694 8.893 29.089 1.00 76.43 C
800
+ ATOM 800 CG ARG A 99 9.138 10.321 28.799 1.00 80.12 C
801
+ ATOM 801 CZ ARG A 99 6.563 8.791 30.338 1.00 67.96 C
802
+ ATOM 802 N ARG A 99 11.367 12.324 28.450 1.00 92.47 N
803
+ ATOM 803 NE ARG A 99 7.892 8.815 30.306 1.00 72.66 N
804
+ ATOM 804 NH1 ARG A 99 5.856 8.838 29.214 1.00 57.50 N
805
+ ATOM 805 NH2 ARG A 99 5.934 8.717 31.502 1.00 52.50 N
806
+ ATOM 806 O ARG A 99 8.934 13.431 27.816 1.00 92.63 O
807
+ ATOM 807 C LEU A 100 6.535 12.824 25.673 1.00 93.21 C
808
+ ATOM 808 CA LEU A 100 7.845 13.444 25.196 1.00 94.47 C
809
+ ATOM 809 CB LEU A 100 7.845 13.553 23.668 1.00 93.62 C
810
+ ATOM 810 CD1 LEU A 100 9.034 13.956 21.499 1.00 86.23 C
811
+ ATOM 811 CD2 LEU A 100 9.623 15.320 23.521 1.00 86.65 C
812
+ ATOM 812 CG LEU A 100 9.170 13.954 23.017 1.00 91.22 C
813
+ ATOM 813 N LEU A 100 8.987 12.660 25.651 1.00 93.89 N
814
+ ATOM 814 O LEU A 100 6.171 11.727 25.245 1.00 91.23 O
815
+ ATOM 815 C THR A 101 3.280 13.456 26.661 1.00 92.45 C
816
+ ATOM 816 CA THR A 101 4.595 12.867 27.164 1.00 93.36 C
817
+ ATOM 817 CB THR A 101 4.676 13.021 28.694 1.00 91.67 C
818
+ ATOM 818 CG2 THR A 101 5.878 12.269 29.258 1.00 74.49 C
819
+ ATOM 819 N THR A 101 5.730 13.502 26.506 1.00 93.82 N
820
+ ATOM 820 O THR A 101 2.289 12.738 26.507 1.00 90.15 O
821
+ ATOM 821 OG1 THR A 101 4.800 14.410 29.023 1.00 75.70 O
822
+ ATOM 822 C THR A 102 2.309 16.507 25.038 1.00 93.99 C
823
+ ATOM 823 CA THR A 102 2.038 15.454 26.109 1.00 93.64 C
824
+ ATOM 824 CB THR A 102 1.397 16.123 27.341 1.00 91.93 C
825
+ ATOM 825 CG2 THR A 102 0.039 16.725 26.995 1.00 71.45 C
826
+ ATOM 826 N THR A 102 3.266 14.752 26.467 1.00 93.54 N
827
+ ATOM 827 O THR A 102 3.271 17.271 25.141 1.00 93.45 O
828
+ ATOM 828 OG1 THR A 102 1.226 15.144 28.373 1.00 73.10 O
829
+ ATOM 829 C VAL A 103 1.083 18.942 23.684 1.00 94.65 C
830
+ ATOM 830 CA VAL A 103 1.527 17.616 23.071 1.00 94.92 C
831
+ ATOM 831 CB VAL A 103 0.667 17.289 21.829 1.00 94.21 C
832
+ ATOM 832 CG1 VAL A 103 0.666 18.461 20.849 1.00 90.95 C
833
+ ATOM 833 CG2 VAL A 103 1.175 16.019 21.148 1.00 90.35 C
834
+ ATOM 834 N VAL A 103 1.447 16.557 24.072 1.00 94.74 N
835
+ ATOM 835 O VAL A 103 0.091 18.994 24.415 1.00 93.94 O
836
+ ATOM 836 C CYS A 104 0.159 21.738 23.510 1.00 93.08 C
837
+ ATOM 837 CA CYS A 104 1.527 21.284 24.004 1.00 94.39 C
838
+ ATOM 838 CB CYS A 104 2.595 22.292 23.576 1.00 93.33 C
839
+ ATOM 839 N CYS A 104 1.850 19.954 23.500 1.00 94.31 N
840
+ ATOM 840 O CYS A 104 -0.113 21.708 22.308 1.00 90.57 O
841
+ ATOM 841 SG CYS A 104 2.402 23.920 24.335 1.00 87.52 S
842
+ ATOM 842 C PRO A 105 -1.902 24.018 23.241 1.00 88.25 C
843
+ ATOM 843 CA PRO A 105 -2.025 22.686 23.979 1.00 89.87 C
844
+ ATOM 844 CB PRO A 105 -2.810 22.853 25.282 1.00 88.25 C
845
+ ATOM 845 CD PRO A 105 -0.608 21.976 25.826 1.00 84.39 C
846
+ ATOM 846 CG PRO A 105 -2.029 22.087 26.300 1.00 84.64 C
847
+ ATOM 847 N PRO A 105 -0.732 22.166 24.427 1.00 90.82 N
848
+ ATOM 848 O PRO A 105 -0.993 24.802 23.526 1.00 85.23 O
849
+ ATOM 849 C THR A 106 -3.313 26.597 22.228 1.00 76.11 C
850
+ ATOM 850 CA THR A 106 -2.644 25.503 21.399 1.00 78.03 C
851
+ ATOM 851 CB THR A 106 -3.360 25.374 20.042 1.00 73.28 C
852
+ ATOM 852 CG2 THR A 106 -2.526 24.565 19.055 1.00 65.01 C
853
+ ATOM 853 N THR A 106 -2.644 24.236 22.120 1.00 79.41 N
854
+ ATOM 854 O THR A 106 -4.231 26.322 23.002 1.00 70.71 O
855
+ ATOM 855 OG1 THR A 106 -4.621 24.720 20.234 1.00 65.98 O
856
+ TER 856 THR A 106
857
+ END
1o47/1o47_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pzp/1pzp_ligand.mol2 ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1pzp_ligand
7
+ 38 40 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N8 1.4740 11.1940 20.3890 N.pl3 1 FTA -0.2822
14
+ 2 C24 2.2840 10.2420 21.0790 C.ar 1 FTA 0.0553
15
+ 3 C26 3.6520 10.2270 20.9430 C.ar 1 FTA -0.0406
16
+ 4 C28 4.3610 9.1780 21.4970 C.ar 1 FTA -0.0727
17
+ 5 C30 3.7480 8.1610 22.2090 C.ar 1 FTA -0.0745
18
+ 6 C29 2.3900 8.1850 22.3840 C.ar 1 FTA -0.0727
19
+ 7 C27 1.6690 9.2440 21.8210 C.ar 1 FTA -0.0406
20
+ 8 C7 1.9590 12.2360 19.5580 C.ar 1 FTA 0.0454
21
+ 9 C6 1.3260 12.6180 18.3780 C.ar 1 FTA -0.0506
22
+ 10 C4 1.6910 13.7760 17.6780 C.ar 1 FTA -0.0539
23
+ 11 C5 2.9970 13.0220 20.0260 C.ar 1 FTA -0.0506
24
+ 12 C3 3.3650 14.1810 19.3540 C.ar 1 FTA -0.0539
25
+ 13 C2 2.7210 14.5700 18.1760 C.ar 1 FTA 0.0262
26
+ 14 N1 2.9960 15.8650 17.6580 N.pl3 1 FTA -0.3249
27
+ 15 C17 4.2140 16.3070 17.2900 C.3 1 FTA 0.0599
28
+ 16 C14 4.3000 17.3120 16.3960 C.3 1 FTA 0.1601
29
+ 17 C18 5.0840 18.4900 16.6990 C.1 1 FTA 0.1108
30
+ 18 N21 5.7030 19.4010 17.1010 N.1 1 FTA -0.3007
31
+ 19 C13 3.5990 17.1930 15.0970 C.2 1 FTA 0.1484
32
+ 20 N15 4.0740 17.6320 13.8630 N.2 1 FTA -0.1602
33
+ 21 N19 3.0900 17.3690 12.9190 N.pl3 1 FTA -0.1152
34
+ 22 N20 2.0050 16.7740 13.5460 N.2 1 FTA -0.0595
35
+ 23 N16 2.3230 16.6540 14.8950 N.2 1 FTA -0.1790
36
+ 24 H1 0.4533 11.1178 20.5042 H 1 FTA 0.2046
37
+ 25 H2 4.1639 11.0215 20.4122 H 1 FTA 0.0525
38
+ 26 H3 5.4371 9.1504 21.3693 H 1 FTA 0.0584
39
+ 27 H4 4.3382 7.3523 22.6246 H 1 FTA 0.0510
40
+ 28 H5 1.8871 7.4046 22.9436 H 1 FTA 0.0584
41
+ 29 H6 0.5960 9.2859 21.9693 H 1 FTA 0.0525
42
+ 30 H7 0.5253 11.9999 17.9883 H 1 FTA 0.0499
43
+ 31 H8 1.1791 14.0496 16.7625 H 1 FTA 0.0488
44
+ 32 H9 3.5279 12.7309 20.9251 H 1 FTA 0.0499
45
+ 33 H10 4.1659 14.7946 19.7504 H 1 FTA 0.0488
46
+ 34 H11 2.2034 16.5149 17.5563 H 1 FTA 0.1723
47
+ 35 H12 4.7535 15.4486 16.8634 H 1 FTA 0.0554
48
+ 36 H13 4.7249 16.6437 18.2041 H 1 FTA 0.0554
49
+ 37 H14 3.4116 17.7876 16.8371 H 1 FTA 0.0795
50
+ 38 H15 3.1554 17.5818 11.9134 H 1 FTA 0.2882
51
+ @<TRIPOS>BOND
52
+ 1 1 2 1
53
+ 2 1 8 1
54
+ 3 2 3 ar
55
+ 4 2 7 ar
56
+ 5 3 4 ar
57
+ 6 4 5 ar
58
+ 7 5 6 ar
59
+ 8 6 7 ar
60
+ 9 8 9 ar
61
+ 10 8 11 ar
62
+ 11 9 10 ar
63
+ 12 10 13 ar
64
+ 13 11 12 ar
65
+ 14 12 13 ar
66
+ 15 13 14 1
67
+ 16 14 15 1
68
+ 17 15 16 1
69
+ 18 16 17 1
70
+ 19 16 19 1
71
+ 20 17 18 3
72
+ 21 19 20 2
73
+ 22 19 23 1
74
+ 23 20 21 1
75
+ 24 21 22 1
76
+ 25 22 23 2
77
+ 26 1 24 1
78
+ 27 3 25 1
79
+ 28 4 26 1
80
+ 29 5 27 1
81
+ 30 6 28 1
82
+ 31 7 29 1
83
+ 32 9 30 1
84
+ 33 10 31 1
85
+ 34 11 32 1
86
+ 35 12 33 1
87
+ 36 14 34 1
88
+ 37 15 35 1
89
+ 38 15 36 1
90
+ 39 16 37 1
91
+ 40 21 38 1
92
+ @<TRIPOS>SUBSTRUCTURE
93
+ 1 FTA 1
94
+
1pzp/1pzp_ligand.sdf ADDED
@@ -0,0 +1,82 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1pzp_ligand
2
+ -I-interpret-
3
+
4
+ 37 39 0 0 0 0 0 0 0 0999 V2000
5
+ 1.4740 11.1940 20.3890 N 0 0 0 0 0
6
+ 2.2840 10.2420 21.0790 C 0 0 0 0 0
7
+ 3.6520 10.2270 20.9430 C 0 0 0 0 0
8
+ 4.3610 9.1780 21.4970 C 0 0 0 0 0
9
+ 3.7480 8.1610 22.2090 C 0 0 0 0 0
10
+ 2.3900 8.1850 22.3840 C 0 0 0 0 0
11
+ 1.6690 9.2440 21.8210 C 0 0 0 0 0
12
+ 1.9590 12.2360 19.5580 C 0 0 0 0 0
13
+ 1.3260 12.6180 18.3780 C 0 0 0 0 0
14
+ 1.6910 13.7760 17.6780 C 0 0 0 0 0
15
+ 2.9970 13.0220 20.0260 C 0 0 0 0 0
16
+ 3.3650 14.1810 19.3540 C 0 0 0 0 0
17
+ 2.7210 14.5700 18.1760 C 0 0 0 0 0
18
+ 2.9960 15.8650 17.6580 N 0 0 0 0 0
19
+ 4.2140 16.3070 17.2900 C 0 0 0 0 0
20
+ 4.3000 17.3120 16.3960 C 0 0 0 0 0
21
+ 5.0840 18.4900 16.6990 C 0 0 0 0 0
22
+ 5.7030 19.4010 17.1010 N 0 0 0 0 0
23
+ 3.5990 17.1930 15.0970 C 0 0 0 0 0
24
+ 4.0740 17.6320 13.8630 N 0 0 0 0 0
25
+ 3.0900 17.3690 12.9190 N 0 0 0 0 0
26
+ 2.0050 16.7740 13.5460 N 0 0 0 0 0
27
+ 2.3230 16.6540 14.8950 N 0 0 0 0 0
28
+ 0.4632 11.1185 20.5031 H 0 0 0 0 0
29
+ 4.1668 11.0259 20.4093 H 0 0 0 0 0
30
+ 5.4431 9.1503 21.3686 H 0 0 0 0 0
31
+ 4.3415 7.3478 22.6269 H 0 0 0 0 0
32
+ 1.8843 7.4003 22.9467 H 0 0 0 0 0
33
+ 0.5901 9.2861 21.9702 H 0 0 0 0 0
34
+ 0.5208 11.9965 17.9862 H 0 0 0 0 0
35
+ 1.1763 14.0511 16.7574 H 0 0 0 0 0
36
+ 3.5309 12.7293 20.9301 H 0 0 0 0 0
37
+ 4.1703 14.7980 19.7526 H 0 0 0 0 0
38
+ 2.2111 16.5086 17.5573 H 0 0 0 0 0
39
+ 4.6870 15.4549 16.8019 H 0 0 0 0 0
40
+ 4.6571 16.7041 18.2033 H 0 0 0 0 0
41
+ 3.9320 18.2718 16.7586 H 0 0 0 0 0
42
+ 1 2 1 0 0 0
43
+ 1 8 1 0 0 0
44
+ 2 3 4 0 0 0
45
+ 2 7 4 0 0 0
46
+ 3 4 4 0 0 0
47
+ 4 5 4 0 0 0
48
+ 5 6 4 0 0 0
49
+ 6 7 4 0 0 0
50
+ 8 9 4 0 0 0
51
+ 8 11 4 0 0 0
52
+ 9 10 4 0 0 0
53
+ 10 13 4 0 0 0
54
+ 11 12 4 0 0 0
55
+ 12 13 4 0 0 0
56
+ 13 14 1 0 0 0
57
+ 14 15 1 0 0 0
58
+ 15 16 1 0 0 0
59
+ 16 17 1 0 0 0
60
+ 16 19 1 0 0 0
61
+ 17 18 3 0 0 0
62
+ 19 20 4 0 0 0
63
+ 19 23 4 0 0 0
64
+ 20 21 4 0 0 0
65
+ 21 22 4 0 0 0
66
+ 22 23 4 0 0 0
67
+ 1 24 1 0 0 0
68
+ 3 25 1 0 0 0
69
+ 4 26 1 0 0 0
70
+ 5 27 1 0 0 0
71
+ 6 28 1 0 0 0
72
+ 7 29 1 0 0 0
73
+ 9 30 1 0 0 0
74
+ 10 31 1 0 0 0
75
+ 11 32 1 0 0 0
76
+ 12 33 1 0 0 0
77
+ 14 34 1 0 0 0
78
+ 15 35 1 0 0 0
79
+ 15 36 1 0 0 0
80
+ 16 37 1 0 0 0
81
+ M END
82
+ $$$$
1pzp/1pzp_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pzp/1pzp_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1sfi/1sfi_ligand.mol2 ADDED
@@ -0,0 +1,441 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1sfi_ligand
7
+ 210 215 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 5.3590 45.3880 12.1820 N.am 1 GLY -0.2663
14
+ 2 CA 5.1710 43.9580 11.9730 C.3 1 GLY 0.1201
15
+ 3 C 6.4200 43.2370 11.4750 C.2 1 GLY 0.2007
16
+ 4 O 6.3500 42.0360 11.1990 O.2 1 GLY -0.3947
17
+ 5 N 7.5370 43.9420 11.3230 N.am 1 ARG -0.2640
18
+ 6 CA 8.7720 43.2630 10.9270 C.3 1 ARG 0.1311
19
+ 7 C 9.2970 42.4930 12.1540 C.2 1 ARG 0.2039
20
+ 8 O 9.1860 43.0120 13.2520 O.2 1 ARG -0.3944
21
+ 9 CB 9.8810 44.2270 10.5360 C.3 1 ARG -0.0092
22
+ 10 CG 9.7170 44.8670 9.1610 C.3 1 ARG -0.0156
23
+ 11 CD 10.8450 45.8500 8.9050 C.3 1 ARG 0.0627
24
+ 12 NE 11.2440 46.5370 10.1310 N.pl3 1 ARG -0.2723
25
+ 13 CZ 12.1300 47.5080 10.2370 C.cat 1 ARG 0.2882
26
+ 14 NH1 12.7300 47.9660 9.1310 N.pl3 1 ARG -0.2849
27
+ 15 NH2 12.4080 48.0220 11.4200 N.pl3 1 ARG -0.2849
28
+ 16 N 9.8510 41.3090 11.8910 N.am 1 CYS -0.2629
29
+ 17 CA 10.4660 40.5490 12.9800 C.3 1 CYS 0.1406
30
+ 18 C 11.7190 39.8530 12.4180 C.2 1 CYS 0.2048
31
+ 19 O 11.7250 39.3980 11.2680 O.2 1 CYS -0.3944
32
+ 20 CB 9.5920 39.4730 13.6090 C.3 1 CYS 0.0443
33
+ 21 SG 8.0980 39.8990 14.5170 S.3 1 CYS -0.0882
34
+ 22 N 12.7480 39.7760 13.2840 N.am 1 THR -0.2613
35
+ 23 CA 13.9520 38.9960 12.9620 C.3 1 THR 0.1565
36
+ 24 C 13.5320 37.5330 13.1090 C.2 1 THR 0.2065
37
+ 25 O 12.5250 37.2260 13.7630 O.2 1 THR -0.3943
38
+ 26 CB 15.1070 39.2340 13.9650 C.3 1 THR 0.0924
39
+ 27 OG1 14.6820 38.6400 15.2200 O.3 1 THR -0.3874
40
+ 28 CG2 15.4890 40.6880 14.1540 C.3 1 THR -0.0346
41
+ 29 N 14.3170 36.5600 12.6060 N.am 1 LYS -0.2637
42
+ 30 CA 13.8510 35.1720 12.6650 C.3 1 LYS 0.1310
43
+ 31 C 14.5620 34.3640 13.7500 C.2 1 LYS 0.2040
44
+ 32 O 15.0160 33.2530 13.4810 O.2 1 LYS -0.3944
45
+ 33 CB 13.9380 34.5330 11.2350 C.3 1 LYS -0.0122
46
+ 34 CG 12.8450 35.1560 10.3360 C.3 1 LYS -0.0440
47
+ 35 CD 12.9950 34.8270 8.8540 C.3 1 LYS -0.0124
48
+ 36 CE 11.9000 35.5060 8.0020 C.3 1 LYS -0.0354
49
+ 37 NZ 11.9840 35.1210 6.5450 N.4 1 LYS 0.2185
50
+ 38 N 14.9380 34.9960 14.8600 N.am 1 SER -0.2616
51
+ 39 CA 15.6540 34.2950 15.9250 C.3 1 SER 0.1539
52
+ 40 C 14.6650 33.6760 16.8950 C.2 1 SER 0.2062
53
+ 41 O 13.4740 34.0070 16.7830 O.2 1 SER -0.3943
54
+ 42 CB 16.4960 35.3720 16.6680 C.3 1 SER 0.0843
55
+ 43 OG 15.6800 36.5330 16.9470 O.3 1 SER -0.3903
56
+ 44 N 15.1170 32.8910 17.8700 N.am 1 ILE -0.2634
57
+ 45 CA 14.1830 32.4960 18.9640 C.3 1 ILE 0.1337
58
+ 46 C 14.6920 33.2030 20.2130 C.2 1 ILE 0.2067
59
+ 47 O 15.8270 32.8960 20.6190 O.2 1 ILE -0.3942
60
+ 48 CB 14.2160 30.9680 19.1710 C.3 1 ILE -0.0037
61
+ 49 CG1 13.5350 30.2410 18.0110 C.3 1 ILE -0.0491
62
+ 50 CG2 13.5540 30.6100 20.5140 C.3 1 ILE -0.0582
63
+ 51 CD1 13.8030 28.7420 17.9720 C.3 1 ILE -0.0648
64
+ 52 N 13.9500 34.0880 20.8820 N.am 1 PRO -0.2498
65
+ 53 CA 12.6810 34.5970 20.3860 C.3 1 PRO 0.1340
66
+ 54 C 12.8820 35.7260 19.3900 C.2 1 PRO 0.2066
67
+ 55 O 14.0020 36.2270 19.2110 O.2 1 PRO -0.3942
68
+ 56 CB 12.0580 35.1850 21.6490 C.3 1 PRO -0.0104
69
+ 57 CG 13.2230 35.6560 22.4730 C.3 1 PRO -0.0281
70
+ 58 CD 14.4170 34.8110 22.0980 C.3 1 PRO 0.0369
71
+ 59 N 11.8770 36.0190 18.5540 N.am 1 PRO -0.2498
72
+ 60 CA 12.0100 37.0610 17.5480 C.3 1 PRO 0.1338
73
+ 61 C 12.1760 38.4510 18.1310 C.2 1 PRO 0.2041
74
+ 62 O 11.6240 38.7640 19.2020 O.2 1 PRO -0.3944
75
+ 63 CB 10.6760 37.0390 16.8020 C.3 1 PRO -0.0104
76
+ 64 CG 9.6960 36.3710 17.7020 C.3 1 PRO -0.0281
77
+ 65 CD 10.5280 35.4280 18.5680 C.3 1 PRO 0.0369
78
+ 66 N 12.8690 39.3100 17.4070 N.am 1 ILE -0.2635
79
+ 67 CA 12.9810 40.7140 17.7520 C.3 1 ILE 0.1335
80
+ 68 C 12.0220 41.4080 16.7650 C.2 1 ILE 0.2042
81
+ 69 O 12.2540 41.2970 15.5580 O.2 1 ILE -0.3944
82
+ 70 CB 14.4110 41.2400 17.6480 C.3 1 ILE -0.0037
83
+ 71 CG1 15.3120 40.4370 18.5930 C.3 1 ILE -0.0491
84
+ 72 CG2 14.4030 42.7170 18.0600 C.3 1 ILE -0.0582
85
+ 73 CD1 16.7800 40.3430 18.2760 C.3 1 ILE -0.0648
86
+ 74 N 10.9760 42.0550 17.2920 N.am 1 CYS -0.2629
87
+ 75 CA 9.9760 42.6350 16.3920 C.3 1 CYS 0.1406
88
+ 76 C 9.6770 44.0860 16.6440 C.2 1 CYS 0.2049
89
+ 77 O 10.3210 44.7650 17.4590 O.2 1 CYS -0.3943
90
+ 78 CB 8.6650 41.9570 16.5780 C.3 1 CYS 0.0443
91
+ 79 SG 8.6110 40.1870 16.4810 S.3 1 CYS -0.0882
92
+ 80 N 9.2230 44.7970 15.5740 N.am 1 PHE -0.2619
93
+ 81 CA 8.9590 46.2370 15.4660 C.3 1 PHE 0.1406
94
+ 82 C 7.5310 46.6340 15.2370 C.2 1 PHE 0.2085
95
+ 83 O 6.8160 45.7000 14.9330 O.2 1 PHE -0.3940
96
+ 84 CB 9.8840 46.6810 14.3210 C.3 1 PHE 0.0214
97
+ 85 CG 11.3240 46.3130 14.4790 C.ar 1 PHE -0.0386
98
+ 86 CD1 12.1960 47.0850 15.1450 C.ar 1 PHE -0.0601
99
+ 87 CD2 11.9000 45.1360 14.0200 C.ar 1 PHE -0.0601
100
+ 88 CE1 13.4930 46.8850 15.4020 C.ar 1 PHE -0.0686
101
+ 89 CE2 13.2350 44.8250 14.2100 C.ar 1 PHE -0.0686
102
+ 90 CZ 13.9980 45.6890 14.8810 C.ar 1 PHE -0.0687
103
+ 91 N 7.1490 47.8730 15.4220 N.am 1 PRO -0.2497
104
+ 92 CA 5.7680 48.2960 15.2880 C.3 1 PRO 0.1338
105
+ 93 C 5.1060 48.1150 13.9450 C.2 1 PRO 0.2042
106
+ 94 O 3.8710 48.0460 13.9080 O.2 1 PRO -0.3944
107
+ 95 CB 5.7970 49.7590 15.7230 C.3 1 PRO -0.0104
108
+ 96 CG 7.0690 49.9360 16.4670 C.3 1 PRO -0.0281
109
+ 97 CD 8.0480 48.9720 15.8350 C.3 1 PRO 0.0369
110
+ 98 N 5.8620 47.9380 12.8670 N.am 1 ASP -0.2622
111
+ 99 CA 5.2610 47.7390 11.5470 C.3 1 ASP 0.1423
112
+ 100 C 5.0080 46.2660 11.2410 C.2 1 ASP 0.2054
113
+ 101 O 4.5570 45.9240 10.1390 O.2 1 ASP -0.3943
114
+ 102 CB 6.1590 48.3320 10.4600 C.3 1 ASP 0.0406
115
+ 103 CG 7.5720 47.7710 10.4660 C.2 1 ASP 0.0393
116
+ 104 OD1 7.8870 46.8050 11.1900 O.co2 1 ASP -0.5688
117
+ 105 OD2 8.3750 48.3800 9.7120 O.co2 1 ASP -0.5688
118
+ 106 H1 5.7554 45.7146 13.0400 H 1 GLY 0.1881
119
+ 107 H2 4.3714 43.8185 11.2306 H 1 GLY 0.0763
120
+ 108 H3 4.8674 43.5052 12.9284 H 1 GLY 0.0763
121
+ 109 H4 7.5335 44.9299 11.4782 H 1 ARG 0.1883
122
+ 110 H5 8.5623 42.5772 10.0929 H 1 ARG 0.0800
123
+ 111 H6 10.8328 43.6757 10.5454 H 1 ARG 0.0313
124
+ 112 H7 9.9156 45.0311 11.2858 H 1 ARG 0.0313
125
+ 113 H8 8.7549 45.3986 9.1196 H 1 ARG 0.0301
126
+ 114 H9 9.7361 44.0826 8.3900 H 1 ARG 0.0301
127
+ 115 H10 10.5091 46.5963 8.1701 H 1 ARG 0.0689
128
+ 116 H11 11.7111 45.3037 8.5032 H 1 ARG 0.0689
129
+ 117 H12 10.7864 46.2317 11.0018 H 1 ARG 0.2642
130
+ 118 H13 13.4241 48.7240 9.1980 H 1 ARG 0.2615
131
+ 119 H14 12.4974 47.5603 8.2133 H 1 ARG 0.2615
132
+ 120 H15 11.9386 47.6596 12.2622 H 1 ARG 0.2615
133
+ 121 H16 13.0944 48.7856 11.5013 H 1 ARG 0.2615
134
+ 122 H17 9.8463 40.9444 10.9599 H 1 CYS 0.1884
135
+ 123 H18 10.7571 41.2581 13.7689 H 1 CYS 0.0808
136
+ 124 H19 10.2348 38.9188 14.3088 H 1 CYS 0.0432
137
+ 125 H20 9.2804 38.8068 12.7911 H 1 CYS 0.0432
138
+ 126 H21 12.6921 40.2566 14.1591 H 1 THR 0.1884
139
+ 127 H22 14.2898 39.2190 11.9392 H 1 THR 0.0826
140
+ 128 H23 15.9987 38.7037 13.5993 H 1 THR 0.0639
141
+ 129 H24 14.5251 37.7118 15.0926 H 1 THR 0.2101
142
+ 130 H25 16.3127 40.7593 14.8795 H 1 THR 0.0257
143
+ 131 H26 14.6206 41.2495 14.5289 H 1 THR 0.0257
144
+ 132 H27 15.8111 41.1107 13.1909 H 1 THR 0.0257
145
+ 133 H28 15.2032 36.7816 12.1991 H 1 LYS 0.1883
146
+ 134 H29 12.7868 35.1956 12.9424 H 1 LYS 0.0800
147
+ 135 H30 13.7811 33.4466 11.3066 H 1 LYS 0.0312
148
+ 136 H31 14.9292 34.7326 10.8019 H 1 LYS 0.0312
149
+ 137 H32 12.8834 36.2491 10.4527 H 1 LYS 0.0269
150
+ 138 H33 11.8664 34.7852 10.6747 H 1 LYS 0.0269
151
+ 139 H34 12.9240 33.7372 8.7222 H 1 LYS 0.0317
152
+ 140 H35 13.9803 35.1745 8.5100 H 1 LYS 0.0317
153
+ 141 H36 12.0125 36.5970 8.0862 H 1 LYS 0.0813
154
+ 142 H37 10.9148 35.2079 8.3900 H 1 LYS 0.0813
155
+ 143 H38 11.2523 35.5870 6.0316 H 1 LYS 0.1994
156
+ 144 H39 11.8749 34.1230 6.4543 H 1 LYS 0.1994
157
+ 145 H40 12.8808 35.3959 6.1760 H 1 LYS 0.1994
158
+ 146 H41 14.7269 35.9676 14.9673 H 1 SER 0.1884
159
+ 147 H42 16.3052 33.5149 15.5038 H 1 SER 0.0823
160
+ 148 H43 17.3469 35.6682 16.0370 H 1 SER 0.0606
161
+ 149 H44 16.8693 34.9534 17.6143 H 1 SER 0.0606
162
+ 150 H45 14.9454 36.2786 17.4930 H 1 SER 0.2097
163
+ 151 H46 16.0648 32.5720 17.8692 H 1 ILE 0.1883
164
+ 152 H47 13.1569 32.8155 18.7295 H 1 ILE 0.0803
165
+ 153 H48 15.2671 30.6458 19.2062 H 1 ILE 0.0345
166
+ 154 H49 13.8949 30.6806 17.0691 H 1 ILE 0.0267
167
+ 155 H50 12.4493 30.3954 18.0965 H 1 ILE 0.0267
168
+ 156 H51 14.0633 31.1462 21.3283 H 1 ILE 0.0235
169
+ 157 H52 13.6319 29.5260 20.6838 H 1 ILE 0.0235
170
+ 158 H53 12.4938 30.9021 20.4896 H 1 ILE 0.0235
171
+ 159 H54 13.2796 28.2982 17.1123 H 1 ILE 0.0230
172
+ 160 H55 13.4386 28.2800 18.9014 H 1 ILE 0.0230
173
+ 161 H56 14.8843 28.5652 17.8740 H 1 ILE 0.0230
174
+ 162 H57 12.0657 33.7985 19.9458 H 1 PRO 0.0802
175
+ 163 H58 11.4857 34.4179 22.1913 H 1 PRO 0.0313
176
+ 164 H59 11.3963 36.0271 21.3980 H 1 PRO 0.0313
177
+ 165 H60 12.9990 35.5353 23.5432 H 1 PRO 0.0287
178
+ 166 H61 13.4305 36.7148 22.2589 H 1 PRO 0.0287
179
+ 167 H62 15.2908 35.4400 21.8724 H 1 PRO 0.0524
180
+ 168 H63 14.6707 34.1062 22.9035 H 1 PRO 0.0524
181
+ 169 H64 12.8525 36.8374 16.8771 H 1 PRO 0.0802
182
+ 170 H65 10.7754 36.4742 15.8633 H 1 PRO 0.0313
183
+ 171 H66 10.3486 38.0653 16.5796 H 1 PRO 0.0313
184
+ 172 H67 8.9568 35.8054 17.1158 H 1 PRO 0.0287
185
+ 173 H68 9.1780 37.1131 18.3273 H 1 PRO 0.0287
186
+ 174 H69 10.1307 35.3873 19.5929 H 1 PRO 0.0524
187
+ 175 H70 10.5415 34.4150 18.1394 H 1 PRO 0.0524
188
+ 176 H71 13.3359 38.9790 16.5870 H 1 ILE 0.1883
189
+ 177 H72 12.6342 40.8726 18.7838 H 1 ILE 0.0803
190
+ 178 H73 14.7759 41.1411 16.6150 H 1 ILE 0.0345
191
+ 179 H74 14.9194 39.4099 18.6218 H 1 ILE 0.0267
192
+ 180 H75 15.2235 40.8915 19.5908 H 1 ILE 0.0267
193
+ 181 H76 13.7543 43.2847 17.3767 H 1 ILE 0.0235
194
+ 182 H77 15.4265 43.1170 18.0109 H 1 ILE 0.0235
195
+ 183 H78 14.0223 42.8089 19.0879 H 1 ILE 0.0235
196
+ 184 H79 17.2829 39.7373 19.0442 H 1 ILE 0.0230
197
+ 185 H80 17.2172 41.3523 18.2606 H 1 ILE 0.0230
198
+ 186 H81 16.9131 39.8706 17.2915 H 1 ILE 0.0230
199
+ 187 H82 10.8785 42.1412 18.2835 H 1 CYS 0.1884
200
+ 188 H83 10.3284 42.5084 15.3577 H 1 CYS 0.0808
201
+ 189 H84 7.9849 42.3461 15.8059 H 1 CYS 0.0432
202
+ 190 H85 8.2905 42.2399 17.5728 H 1 CYS 0.0432
203
+ 191 H86 9.0448 44.2636 14.7471 H 1 PHE 0.1885
204
+ 192 H87 9.2778 46.7222 16.4003 H 1 PHE 0.0823
205
+ 193 H88 9.8209 47.7761 14.2393 H 1 PHE 0.0474
206
+ 194 H89 9.5169 46.2222 13.3911 H 1 PHE 0.0474
207
+ 195 H90 11.7874 48.0108 15.5335 H 1 PHE 0.0557
208
+ 196 H91 11.2750 44.4278 13.4881 H 1 PHE 0.0557
209
+ 197 H92 14.0988 47.5868 15.9637 H 1 PHE 0.0599
210
+ 198 H93 13.6505 43.9016 13.8229 H 1 PHE 0.0599
211
+ 199 H94 15.0465 45.4562 15.0278 H 1 PHE 0.0559
212
+ 200 H95 5.1674 47.7200 16.0073 H 1 PRO 0.0802
213
+ 201 H96 4.9387 49.9819 16.3738 H 1 PRO 0.0313
214
+ 202 H97 5.7724 50.4202 14.8443 H 1 PRO 0.0313
215
+ 203 H98 6.9277 49.6968 17.5313 H 1 PRO 0.0287
216
+ 204 H99 7.4307 50.9701 16.3684 H 1 PRO 0.0287
217
+ 205 H100 8.5556 49.4234 14.9698 H 1 PRO 0.0524
218
+ 206 H101 8.7985 48.6267 16.5613 H 1 PRO 0.0524
219
+ 207 H102 6.8578 47.9407 12.9587 H 1 ASP 0.1884
220
+ 208 H103 4.2949 48.2648 11.5303 H 1 ASP 0.0819
221
+ 209 H104 6.2161 49.4201 10.6111 H 1 ASP 0.0478
222
+ 210 H105 5.7052 48.1211 9.4804 H 1 ASP 0.0478
223
+ @<TRIPOS>BOND
224
+ 1 1 2 1
225
+ 2 1 100 am
226
+ 3 2 3 1
227
+ 4 3 4 2
228
+ 5 3 5 am
229
+ 6 5 6 1
230
+ 7 6 7 1
231
+ 8 6 9 1
232
+ 9 7 8 2
233
+ 10 7 16 am
234
+ 11 9 10 1
235
+ 12 10 11 1
236
+ 13 11 12 1
237
+ 14 12 13 ar
238
+ 15 13 14 ar
239
+ 16 13 15 ar
240
+ 17 16 17 1
241
+ 18 17 18 1
242
+ 19 17 20 1
243
+ 20 18 19 2
244
+ 21 18 22 am
245
+ 22 20 21 1
246
+ 23 21 79 1
247
+ 24 22 23 1
248
+ 25 23 24 1
249
+ 26 23 26 1
250
+ 27 24 25 2
251
+ 28 24 29 am
252
+ 29 26 27 1
253
+ 30 26 28 1
254
+ 31 29 30 1
255
+ 32 30 31 1
256
+ 33 30 33 1
257
+ 34 31 32 2
258
+ 35 31 38 am
259
+ 36 33 34 1
260
+ 37 34 35 1
261
+ 38 35 36 1
262
+ 39 36 37 1
263
+ 40 38 39 1
264
+ 41 39 40 1
265
+ 42 39 42 1
266
+ 43 40 41 2
267
+ 44 40 44 am
268
+ 45 42 43 1
269
+ 46 44 45 1
270
+ 47 45 46 1
271
+ 48 45 48 1
272
+ 49 46 47 2
273
+ 50 46 52 am
274
+ 51 48 49 1
275
+ 52 48 50 1
276
+ 53 49 51 1
277
+ 54 52 53 1
278
+ 55 52 58 1
279
+ 56 53 54 1
280
+ 57 53 56 1
281
+ 58 54 55 2
282
+ 59 54 59 am
283
+ 60 56 57 1
284
+ 61 57 58 1
285
+ 62 59 60 1
286
+ 63 59 65 1
287
+ 64 60 61 1
288
+ 65 60 63 1
289
+ 66 61 62 2
290
+ 67 61 66 am
291
+ 68 63 64 1
292
+ 69 64 65 1
293
+ 70 66 67 1
294
+ 71 67 68 1
295
+ 72 67 70 1
296
+ 73 68 69 2
297
+ 74 68 74 am
298
+ 75 70 71 1
299
+ 76 70 72 1
300
+ 77 71 73 1
301
+ 78 74 75 1
302
+ 79 75 76 1
303
+ 80 75 78 1
304
+ 81 76 77 2
305
+ 82 76 80 am
306
+ 83 78 79 1
307
+ 84 80 81 1
308
+ 85 81 82 1
309
+ 86 81 84 1
310
+ 87 82 83 2
311
+ 88 82 91 am
312
+ 89 84 85 1
313
+ 90 85 86 ar
314
+ 91 85 87 ar
315
+ 92 86 88 ar
316
+ 93 87 89 ar
317
+ 94 88 90 ar
318
+ 95 89 90 ar
319
+ 96 91 92 1
320
+ 97 91 97 1
321
+ 98 92 93 1
322
+ 99 92 95 1
323
+ 100 93 94 2
324
+ 101 93 98 am
325
+ 102 95 96 1
326
+ 103 96 97 1
327
+ 104 98 99 1
328
+ 105 99 100 1
329
+ 106 99 102 1
330
+ 107 100 101 2
331
+ 108 102 103 1
332
+ 109 103 104 ar
333
+ 110 103 105 ar
334
+ 111 1 106 1
335
+ 112 2 107 1
336
+ 113 2 108 1
337
+ 114 5 109 1
338
+ 115 6 110 1
339
+ 116 9 111 1
340
+ 117 9 112 1
341
+ 118 10 113 1
342
+ 119 10 114 1
343
+ 120 11 115 1
344
+ 121 11 116 1
345
+ 122 12 117 1
346
+ 123 14 118 1
347
+ 124 14 119 1
348
+ 125 15 120 1
349
+ 126 15 121 1
350
+ 127 16 122 1
351
+ 128 17 123 1
352
+ 129 20 124 1
353
+ 130 20 125 1
354
+ 131 22 126 1
355
+ 132 23 127 1
356
+ 133 26 128 1
357
+ 134 27 129 1
358
+ 135 28 130 1
359
+ 136 28 131 1
360
+ 137 28 132 1
361
+ 138 29 133 1
362
+ 139 30 134 1
363
+ 140 33 135 1
364
+ 141 33 136 1
365
+ 142 34 137 1
366
+ 143 34 138 1
367
+ 144 35 139 1
368
+ 145 35 140 1
369
+ 146 36 141 1
370
+ 147 36 142 1
371
+ 148 37 143 1
372
+ 149 37 144 1
373
+ 150 37 145 1
374
+ 151 38 146 1
375
+ 152 39 147 1
376
+ 153 42 148 1
377
+ 154 42 149 1
378
+ 155 43 150 1
379
+ 156 44 151 1
380
+ 157 45 152 1
381
+ 158 48 153 1
382
+ 159 49 154 1
383
+ 160 49 155 1
384
+ 161 50 156 1
385
+ 162 50 157 1
386
+ 163 50 158 1
387
+ 164 51 159 1
388
+ 165 51 160 1
389
+ 166 51 161 1
390
+ 167 53 162 1
391
+ 168 56 163 1
392
+ 169 56 164 1
393
+ 170 57 165 1
394
+ 171 57 166 1
395
+ 172 58 167 1
396
+ 173 58 168 1
397
+ 174 60 169 1
398
+ 175 63 170 1
399
+ 176 63 171 1
400
+ 177 64 172 1
401
+ 178 64 173 1
402
+ 179 65 174 1
403
+ 180 65 175 1
404
+ 181 66 176 1
405
+ 182 67 177 1
406
+ 183 70 178 1
407
+ 184 71 179 1
408
+ 185 71 180 1
409
+ 186 72 181 1
410
+ 187 72 182 1
411
+ 188 72 183 1
412
+ 189 73 184 1
413
+ 190 73 185 1
414
+ 191 73 186 1
415
+ 192 74 187 1
416
+ 193 75 188 1
417
+ 194 78 189 1
418
+ 195 78 190 1
419
+ 196 80 191 1
420
+ 197 81 192 1
421
+ 198 84 193 1
422
+ 199 84 194 1
423
+ 200 86 195 1
424
+ 201 87 196 1
425
+ 202 88 197 1
426
+ 203 89 198 1
427
+ 204 90 199 1
428
+ 205 92 200 1
429
+ 206 95 201 1
430
+ 207 95 202 1
431
+ 208 96 203 1
432
+ 209 96 204 1
433
+ 210 97 205 1
434
+ 211 97 206 1
435
+ 212 98 207 1
436
+ 213 99 208 1
437
+ 214 102 209 1
438
+ 215 102 210 1
439
+ @<TRIPOS>SUBSTRUCTURE
440
+ 1 GLY 1
441
+
1sfi/1sfi_ligand.sdf ADDED
@@ -0,0 +1,431 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1sfi_ligand
2
+ -I-interpret-
3
+
4
+ 210215 0 0 0 0 0 0 0 0999 V2000
5
+ 5.3590 45.3880 12.1820 N 0 0 0 0 0
6
+ 5.1710 43.9580 11.9730 C 0 0 0 0 0
7
+ 6.4200 43.2370 11.4750 C 0 0 0 0 0
8
+ 6.3500 42.0360 11.1990 O 0 0 0 0 0
9
+ 7.5370 43.9420 11.3230 N 0 0 0 0 0
10
+ 8.7720 43.2630 10.9270 C 0 0 0 0 0
11
+ 9.2970 42.4930 12.1540 C 0 0 0 0 0
12
+ 9.1860 43.0120 13.2520 O 0 0 0 0 0
13
+ 9.8810 44.2270 10.5360 C 0 0 0 0 0
14
+ 9.7170 44.8670 9.1610 C 0 0 0 0 0
15
+ 10.8450 45.8500 8.9050 C 0 0 0 0 0
16
+ 11.2440 46.5370 10.1310 N 0 0 0 0 0
17
+ 12.1300 47.5080 10.2370 C 0 0 0 0 0
18
+ 12.7300 47.9660 9.1310 N 0 0 0 0 0
19
+ 12.4080 48.0220 11.4200 N 0 0 0 0 0
20
+ 9.8510 41.3090 11.8910 N 0 0 0 0 0
21
+ 10.4660 40.5490 12.9800 C 0 0 0 0 0
22
+ 11.7190 39.8530 12.4180 C 0 0 0 0 0
23
+ 11.7250 39.3980 11.2680 O 0 0 0 0 0
24
+ 9.5920 39.4730 13.6090 C 0 0 0 0 0
25
+ 8.0980 39.8990 14.5170 S 0 0 0 0 0
26
+ 12.7480 39.7760 13.2840 N 0 0 0 0 0
27
+ 13.9520 38.9960 12.9620 C 0 0 0 0 0
28
+ 13.5320 37.5330 13.1090 C 0 0 0 0 0
29
+ 12.5250 37.2260 13.7630 O 0 0 0 0 0
30
+ 15.1070 39.2340 13.9650 C 0 0 0 0 0
31
+ 14.6820 38.6400 15.2200 O 0 0 0 0 0
32
+ 15.4890 40.6880 14.1540 C 0 0 0 0 0
33
+ 14.3170 36.5600 12.6060 N 0 0 0 0 0
34
+ 13.8510 35.1720 12.6650 C 0 0 0 0 0
35
+ 14.5620 34.3640 13.7500 C 0 0 0 0 0
36
+ 15.0160 33.2530 13.4810 O 0 0 0 0 0
37
+ 13.9380 34.5330 11.2350 C 0 0 0 0 0
38
+ 12.8450 35.1560 10.3360 C 0 0 0 0 0
39
+ 12.9950 34.8270 8.8540 C 0 0 0 0 0
40
+ 11.9000 35.5060 8.0020 C 0 0 0 0 0
41
+ 11.9840 35.1210 6.5450 N 0 3 0 0 0
42
+ 14.9380 34.9960 14.8600 N 0 0 0 0 0
43
+ 15.6540 34.2950 15.9250 C 0 0 0 0 0
44
+ 14.6650 33.6760 16.8950 C 0 0 0 0 0
45
+ 13.4740 34.0070 16.7830 O 0 0 0 0 0
46
+ 16.4960 35.3720 16.6680 C 0 0 0 0 0
47
+ 15.6800 36.5330 16.9470 O 0 0 0 0 0
48
+ 15.1170 32.8910 17.8700 N 0 0 0 0 0
49
+ 14.1830 32.4960 18.9640 C 0 0 0 0 0
50
+ 14.6920 33.2030 20.2130 C 0 0 0 0 0
51
+ 15.8270 32.8960 20.6190 O 0 0 0 0 0
52
+ 14.2160 30.9680 19.1710 C 0 0 0 0 0
53
+ 13.5350 30.2410 18.0110 C 0 0 0 0 0
54
+ 13.5540 30.6100 20.5140 C 0 0 0 0 0
55
+ 13.8030 28.7420 17.9720 C 0 0 0 0 0
56
+ 13.9500 34.0880 20.8820 N 0 0 0 0 0
57
+ 12.6810 34.5970 20.3860 C 0 0 0 0 0
58
+ 12.8820 35.7260 19.3900 C 0 0 0 0 0
59
+ 14.0020 36.2270 19.2110 O 0 0 0 0 0
60
+ 12.0580 35.1850 21.6490 C 0 0 0 0 0
61
+ 13.2230 35.6560 22.4730 C 0 0 0 0 0
62
+ 14.4170 34.8110 22.0980 C 0 0 0 0 0
63
+ 11.8770 36.0190 18.5540 N 0 0 0 0 0
64
+ 12.0100 37.0610 17.5480 C 0 0 0 0 0
65
+ 12.1760 38.4510 18.1310 C 0 0 0 0 0
66
+ 11.6240 38.7640 19.2020 O 0 0 0 0 0
67
+ 10.6760 37.0390 16.8020 C 0 0 0 0 0
68
+ 9.6960 36.3710 17.7020 C 0 0 0 0 0
69
+ 10.5280 35.4280 18.5680 C 0 0 0 0 0
70
+ 12.8690 39.3100 17.4070 N 0 0 0 0 0
71
+ 12.9810 40.7140 17.7520 C 0 0 0 0 0
72
+ 12.0220 41.4080 16.7650 C 0 0 0 0 0
73
+ 12.2540 41.2970 15.5580 O 0 0 0 0 0
74
+ 14.4110 41.2400 17.6480 C 0 0 0 0 0
75
+ 15.3120 40.4370 18.5930 C 0 0 0 0 0
76
+ 14.4030 42.7170 18.0600 C 0 0 0 0 0
77
+ 16.7800 40.3430 18.2760 C 0 0 0 0 0
78
+ 10.9760 42.0550 17.2920 N 0 0 0 0 0
79
+ 9.9760 42.6350 16.3920 C 0 0 0 0 0
80
+ 9.6770 44.0860 16.6440 C 0 0 0 0 0
81
+ 10.3210 44.7650 17.4590 O 0 0 0 0 0
82
+ 8.6650 41.9570 16.5780 C 0 0 0 0 0
83
+ 8.6110 40.1870 16.4810 S 0 0 0 0 0
84
+ 9.2230 44.7970 15.5740 N 0 0 0 0 0
85
+ 8.9590 46.2370 15.4660 C 0 0 0 0 0
86
+ 7.5310 46.6340 15.2370 C 0 0 0 0 0
87
+ 6.8160 45.7000 14.9330 O 0 0 0 0 0
88
+ 9.8840 46.6810 14.3210 C 0 0 0 0 0
89
+ 11.3240 46.3130 14.4790 C 0 0 0 0 0
90
+ 12.1960 47.0850 15.1450 C 0 0 0 0 0
91
+ 11.9000 45.1360 14.0200 C 0 0 0 0 0
92
+ 13.4930 46.8850 15.4020 C 0 0 0 0 0
93
+ 13.2350 44.8250 14.2100 C 0 0 0 0 0
94
+ 13.9980 45.6890 14.8810 C 0 0 0 0 0
95
+ 7.1490 47.8730 15.4220 N 0 0 0 0 0
96
+ 5.7680 48.2960 15.2880 C 0 0 0 0 0
97
+ 5.1060 48.1150 13.9450 C 0 0 0 0 0
98
+ 3.8710 48.0460 13.9080 O 0 0 0 0 0
99
+ 5.7970 49.7590 15.7230 C 0 0 0 0 0
100
+ 7.0690 49.9360 16.4670 C 0 0 0 0 0
101
+ 8.0480 48.9720 15.8350 C 0 0 0 0 0
102
+ 5.8620 47.9380 12.8670 N 0 0 0 0 0
103
+ 5.2610 47.7390 11.5470 C 0 0 0 0 0
104
+ 5.0080 46.2660 11.2410 C 0 0 0 0 0
105
+ 4.5570 45.9240 10.1390 O 0 0 0 0 0
106
+ 6.1590 48.3320 10.4600 C 0 0 0 0 0
107
+ 7.5720 47.7710 10.4660 C 0 0 0 0 0
108
+ 7.8870 46.8050 11.1900 O 0 0 0 0 0
109
+ 8.3750 48.3800 9.7120 O 0 0 0 0 0
110
+ 5.7633 45.7211 13.0572 H 0 0 0 0 0
111
+ 4.4023 43.8401 11.2093 H 0 0 0 0 0
112
+ 4.9068 43.5214 12.9362 H 0 0 0 0 0
113
+ 7.5334 44.9496 11.4813 H 0 0 0 0 0
114
+ 8.5328 42.6312 10.0716 H 0 0 0 0 0
115
+ 10.8060 43.6510 10.5087 H 0 0 0 0 0
116
+ 9.8682 45.0368 11.2655 H 0 0 0 0 0
117
+ 8.7654 45.3973 9.1245 H 0 0 0 0 0
118
+ 9.7415 44.0882 8.3988 H 0 0 0 0 0
119
+ 10.4983 46.5948 8.1887 H 0 0 0 0 0
120
+ 11.7039 45.2984 8.5228 H 0 0 0 0 0
121
+ 10.7909 46.2346 10.9934 H 0 0 0 0 0
122
+ 13.4118 48.7218 9.1964 H 0 0 0 0 0
123
+ 12.5052 47.5591 8.2231 H 0 0 0 0 0
124
+ 11.9375 47.6683 12.2531 H 0 0 0 0 0
125
+ 9.8462 40.9371 10.9412 H 0 0 0 0 0
126
+ 10.6705 41.2735 13.7683 H 0 0 0 0 0
127
+ 10.2361 39.0180 14.3615 H 0 0 0 0 0
128
+ 9.2271 38.8995 12.7569 H 0 0 0 0 0
129
+ 12.6910 40.2663 14.1766 H 0 0 0 0 0
130
+ 14.3095 39.2763 11.9712 H 0 0 0 0 0
131
+ 16.0145 38.7762 13.5714 H 0 0 0 0 0
132
+ 15.3690 38.7620 15.8793 H 0 0 0 0 0
133
+ 15.8079 41.1056 13.1990 H 0 0 0 0 0
134
+ 14.6277 41.2433 14.5254 H 0 0 0 0 0
135
+ 16.3052 40.7574 14.8731 H 0 0 0 0 0
136
+ 15.2209 36.7860 12.1909 H 0 0 0 0 0
137
+ 12.8038 35.1580 12.9670 H 0 0 0 0 0
138
+ 13.7860 33.4559 11.3045 H 0 0 0 0 0
139
+ 14.9209 34.7269 10.8056 H 0 0 0 0 0
140
+ 12.9241 36.2386 10.4355 H 0 0 0 0 0
141
+ 11.8883 34.7477 10.6617 H 0 0 0 0 0
142
+ 12.9042 33.7477 8.7317 H 0 0 0 0 0
143
+ 13.9657 35.1921 8.5185 H 0 0 0 0 0
144
+ 12.0368 36.5850 8.0743 H 0 0 0 0 0
145
+ 10.9299 35.1842 8.3806 H 0 0 0 0 0
146
+ 11.2432 35.5931 6.0266 H 0 0 0 0 0
147
+ 12.8918 35.3996 6.1727 H 0 0 0 0 0
148
+ 11.8735 34.1110 6.4545 H 0 0 0 0 0
149
+ 14.7227 35.9870 14.9694 H 0 0 0 0 0
150
+ 16.2795 33.4994 15.5202 H 0 0 0 0 0
151
+ 17.3359 35.6671 16.0390 H 0 0 0 0 0
152
+ 16.8610 34.9564 17.6072 H 0 0 0 0 0
153
+ 16.2079 37.1911 17.4051 H 0 0 0 0 0
154
+ 16.0837 32.5656 17.8692 H 0 0 0 0 0
155
+ 13.1538 32.7703 18.7323 H 0 0 0 0 0
156
+ 15.2553 30.6404 19.1948 H 0 0 0 0 0
157
+ 13.9326 30.6634 17.0882 H 0 0 0 0 0
158
+ 12.4601 30.3729 18.1348 H 0 0 0 0 0
159
+ 14.0954 31.0963 21.3255 H 0 0 0 0 0
160
+ 12.5190 30.9518 20.5099 H 0 0 0 0 0
161
+ 13.5806 29.5294 20.6541 H 0 0 0 0 0
162
+ 14.8747 28.5682 17.8749 H 0 0 0 0 0
163
+ 13.4416 28.2855 18.8935 H 0 0 0 0 0
164
+ 13.2839 28.3034 17.1198 H 0 0 0 0 0
165
+ 12.0935 33.8303 19.8810 H 0 0 0 0 0
166
+ 11.4561 34.4497 22.1830 H 0 0 0 0 0
167
+ 11.3699 35.9986 21.4194 H 0 0 0 0 0
168
+ 13.0034 35.5544 23.5358 H 0 0 0 0 0
169
+ 13.4258 36.7092 22.2786 H 0 0 0 0 0
170
+ 15.3134 35.4043 21.9175 H 0 0 0 0 0
171
+ 14.7241 34.1368 22.8975 H 0 0 0 0 0
172
+ 12.8939 36.8688 16.9398 H 0 0 0 0 0
173
+ 10.7668 36.5015 15.8581 H 0 0 0 0 0
174
+ 10.3515 38.0498 16.5551 H 0 0 0 0 0
175
+ 8.9337 35.8329 17.1386 H 0 0 0 0 0
176
+ 9.1469 37.0932 18.3061 H 0 0 0 0 0
177
+ 10.1290 35.3384 19.5784 H 0 0 0 0 0
178
+ 10.5226 34.4071 18.1862 H 0 0 0 0 0
179
+ 13.3453 38.9724 16.5706 H 0 0 0 0 0
180
+ 12.7204 40.9049 18.7930 H 0 0 0 0 0
181
+ 14.7886 41.1387 16.6305 H 0 0 0 0 0
182
+ 14.9421 39.4131 18.5386 H 0 0 0 0 0
183
+ 15.2592 40.9580 19.5490 H 0 0 0 0 0
184
+ 13.7462 43.2754 17.3930 H 0 0 0 0 0
185
+ 14.0422 42.8051 19.0848 H 0 0 0 0 0
186
+ 15.4149 43.1168 17.9941 H 0 0 0 0 0
187
+ 16.9105 39.8749 17.3003 H 0 0 0 0 0
188
+ 17.2120 41.3436 18.2610 H 0 0 0 0 0
189
+ 17.2772 39.7426 19.0379 H 0 0 0 0 0
190
+ 10.8765 42.1429 18.3033 H 0 0 0 0 0
191
+ 10.4108 42.5105 15.4003 H 0 0 0 0 0
192
+ 8.0421 42.3079 15.7552 H 0 0 0 0 0
193
+ 8.3605 42.1972 17.5967 H 0 0 0 0 0
194
+ 9.0413 44.2529 14.7306 H 0 0 0 0 0
195
+ 9.1561 46.7307 16.4176 H 0 0 0 0 0
196
+ 9.8428 47.7699 14.2927 H 0 0 0 0 0
197
+ 9.5308 46.1753 13.4223 H 0 0 0 0 0
198
+ 11.7852 48.0160 15.5357 H 0 0 0 0 0
199
+ 11.2715 44.4239 13.4852 H 0 0 0 0 0
200
+ 14.1021 47.5907 15.9668 H 0 0 0 0 0
201
+ 13.6528 43.8965 13.8208 H 0 0 0 0 0
202
+ 15.0523 45.4549 15.0286 H 0 0 0 0 0
203
+ 5.1372 47.6479 15.8963 H 0 0 0 0 0
204
+ 4.9366 50.0041 16.3457 H 0 0 0 0 0
205
+ 5.7439 50.4285 14.8645 H 0 0 0 0 0
206
+ 6.9401 49.7329 17.5301 H 0 0 0 0 0
207
+ 7.4264 50.9639 16.4058 H 0 0 0 0 0
208
+ 8.6181 49.4037 15.0124 H 0 0 0 0 0
209
+ 8.8461 48.6556 16.5066 H 0 0 0 0 0
210
+ 6.8777 47.9408 12.9606 H 0 0 0 0 0
211
+ 4.2985 48.2504 11.5581 H 0 0 0 0 0
212
+ 6.2318 49.4038 10.6445 H 0 0 0 0 0
213
+ 5.7131 48.0850 9.4966 H 0 0 0 0 0
214
+ 7.9105 49.0843 9.2539 H 0 0 0 0 0
215
+ 1 2 1 0 0 0
216
+ 1100 1 0 0 0
217
+ 2 3 1 0 0 0
218
+ 3 4 2 0 0 0
219
+ 3 5 1 0 0 0
220
+ 5 6 1 0 0 0
221
+ 6 7 1 0 0 0
222
+ 6 9 1 0 0 0
223
+ 7 8 2 0 0 0
224
+ 7 16 1 0 0 0
225
+ 9 10 1 0 0 0
226
+ 10 11 1 0 0 0
227
+ 11 12 1 0 0 0
228
+ 12 13 1 0 0 0
229
+ 13 14 1 0 0 0
230
+ 13 15 2 0 0 0
231
+ 16 17 1 0 0 0
232
+ 17 18 1 0 0 0
233
+ 17 20 1 0 0 0
234
+ 18 19 2 0 0 0
235
+ 18 22 1 0 0 0
236
+ 20 21 1 0 0 0
237
+ 21 79 1 0 0 0
238
+ 22 23 1 0 0 0
239
+ 23 24 1 0 0 0
240
+ 23 26 1 0 0 0
241
+ 24 25 2 0 0 0
242
+ 24 29 1 0 0 0
243
+ 26 27 1 0 0 0
244
+ 26 28 1 0 0 0
245
+ 29 30 1 0 0 0
246
+ 30 31 1 0 0 0
247
+ 30 33 1 0 0 0
248
+ 31 32 2 0 0 0
249
+ 31 38 1 0 0 0
250
+ 33 34 1 0 0 0
251
+ 34 35 1 0 0 0
252
+ 35 36 1 0 0 0
253
+ 36 37 1 0 0 0
254
+ 38 39 1 0 0 0
255
+ 39 40 1 0 0 0
256
+ 39 42 1 0 0 0
257
+ 40 41 2 0 0 0
258
+ 40 44 1 0 0 0
259
+ 42 43 1 0 0 0
260
+ 44 45 1 0 0 0
261
+ 45 46 1 0 0 0
262
+ 45 48 1 0 0 0
263
+ 46 47 2 0 0 0
264
+ 46 52 1 0 0 0
265
+ 48 49 1 0 0 0
266
+ 48 50 1 0 0 0
267
+ 49 51 1 0 0 0
268
+ 52 53 1 0 0 0
269
+ 52 58 1 0 0 0
270
+ 53 54 1 0 0 0
271
+ 53 56 1 0 0 0
272
+ 54 55 2 0 0 0
273
+ 54 59 1 0 0 0
274
+ 56 57 1 0 0 0
275
+ 57 58 1 0 0 0
276
+ 59 60 1 0 0 0
277
+ 59 65 1 0 0 0
278
+ 60 61 1 0 0 0
279
+ 60 63 1 0 0 0
280
+ 61 62 2 0 0 0
281
+ 61 66 1 0 0 0
282
+ 63 64 1 0 0 0
283
+ 64 65 1 0 0 0
284
+ 66 67 1 0 0 0
285
+ 67 68 1 0 0 0
286
+ 67 70 1 0 0 0
287
+ 68 69 2 0 0 0
288
+ 68 74 1 0 0 0
289
+ 70 71 1 0 0 0
290
+ 70 72 1 0 0 0
291
+ 71 73 1 0 0 0
292
+ 74 75 1 0 0 0
293
+ 75 76 1 0 0 0
294
+ 75 78 1 0 0 0
295
+ 76 77 2 0 0 0
296
+ 76 80 1 0 0 0
297
+ 78 79 1 0 0 0
298
+ 80 81 1 0 0 0
299
+ 81 82 1 0 0 0
300
+ 81 84 1 0 0 0
301
+ 82 83 2 0 0 0
302
+ 82 91 1 0 0 0
303
+ 84 85 1 0 0 0
304
+ 85 86 4 0 0 0
305
+ 85 87 4 0 0 0
306
+ 86 88 4 0 0 0
307
+ 87 89 4 0 0 0
308
+ 88 90 4 0 0 0
309
+ 89 90 4 0 0 0
310
+ 91 92 1 0 0 0
311
+ 91 97 1 0 0 0
312
+ 92 93 1 0 0 0
313
+ 92 95 1 0 0 0
314
+ 93 94 2 0 0 0
315
+ 93 98 1 0 0 0
316
+ 95 96 1 0 0 0
317
+ 96 97 1 0 0 0
318
+ 98 99 1 0 0 0
319
+ 99100 1 0 0 0
320
+ 99102 1 0 0 0
321
+ 100101 2 0 0 0
322
+ 102103 1 0 0 0
323
+ 103104 2 0 0 0
324
+ 103105 1 0 0 0
325
+ 1106 1 0 0 0
326
+ 2107 1 0 0 0
327
+ 2108 1 0 0 0
328
+ 5109 1 0 0 0
329
+ 6110 1 0 0 0
330
+ 9111 1 0 0 0
331
+ 9112 1 0 0 0
332
+ 10113 1 0 0 0
333
+ 10114 1 0 0 0
334
+ 11115 1 0 0 0
335
+ 11116 1 0 0 0
336
+ 12117 1 0 0 0
337
+ 14118 1 0 0 0
338
+ 14119 1 0 0 0
339
+ 15120 1 0 0 0
340
+ 16121 1 0 0 0
341
+ 17122 1 0 0 0
342
+ 20123 1 0 0 0
343
+ 20124 1 0 0 0
344
+ 22125 1 0 0 0
345
+ 23126 1 0 0 0
346
+ 26127 1 0 0 0
347
+ 27128 1 0 0 0
348
+ 28129 1 0 0 0
349
+ 28130 1 0 0 0
350
+ 28131 1 0 0 0
351
+ 29132 1 0 0 0
352
+ 30133 1 0 0 0
353
+ 33134 1 0 0 0
354
+ 33135 1 0 0 0
355
+ 34136 1 0 0 0
356
+ 34137 1 0 0 0
357
+ 35138 1 0 0 0
358
+ 35139 1 0 0 0
359
+ 36140 1 0 0 0
360
+ 36141 1 0 0 0
361
+ 37142 1 0 0 0
362
+ 37143 1 0 0 0
363
+ 37144 1 0 0 0
364
+ 38145 1 0 0 0
365
+ 39146 1 0 0 0
366
+ 42147 1 0 0 0
367
+ 42148 1 0 0 0
368
+ 43149 1 0 0 0
369
+ 44150 1 0 0 0
370
+ 45151 1 0 0 0
371
+ 48152 1 0 0 0
372
+ 49153 1 0 0 0
373
+ 49154 1 0 0 0
374
+ 50155 1 0 0 0
375
+ 50156 1 0 0 0
376
+ 50157 1 0 0 0
377
+ 51158 1 0 0 0
378
+ 51159 1 0 0 0
379
+ 51160 1 0 0 0
380
+ 53161 1 0 0 0
381
+ 56162 1 0 0 0
382
+ 56163 1 0 0 0
383
+ 57164 1 0 0 0
384
+ 57165 1 0 0 0
385
+ 58166 1 0 0 0
386
+ 58167 1 0 0 0
387
+ 60168 1 0 0 0
388
+ 63169 1 0 0 0
389
+ 63170 1 0 0 0
390
+ 64171 1 0 0 0
391
+ 64172 1 0 0 0
392
+ 65173 1 0 0 0
393
+ 65174 1 0 0 0
394
+ 66175 1 0 0 0
395
+ 67176 1 0 0 0
396
+ 70177 1 0 0 0
397
+ 71178 1 0 0 0
398
+ 71179 1 0 0 0
399
+ 72180 1 0 0 0
400
+ 72181 1 0 0 0
401
+ 72182 1 0 0 0
402
+ 73183 1 0 0 0
403
+ 73184 1 0 0 0
404
+ 73185 1 0 0 0
405
+ 74186 1 0 0 0
406
+ 75187 1 0 0 0
407
+ 78188 1 0 0 0
408
+ 78189 1 0 0 0
409
+ 80190 1 0 0 0
410
+ 81191 1 0 0 0
411
+ 84192 1 0 0 0
412
+ 84193 1 0 0 0
413
+ 86194 1 0 0 0
414
+ 87195 1 0 0 0
415
+ 88196 1 0 0 0
416
+ 89197 1 0 0 0
417
+ 90198 1 0 0 0
418
+ 92199 1 0 0 0
419
+ 95200 1 0 0 0
420
+ 95201 1 0 0 0
421
+ 96202 1 0 0 0
422
+ 96203 1 0 0 0
423
+ 97204 1 0 0 0
424
+ 97205 1 0 0 0
425
+ 98206 1 0 0 0
426
+ 99207 1 0 0 0
427
+ 102208 1 0 0 0
428
+ 102209 1 0 0 0
429
+ 105210 1 0 0 0
430
+ M END
431
+ $$$$
1sfi/1sfi_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1sfi/1sfi_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1vj6/1vj6_ligand.mol2 ADDED
@@ -0,0 +1,216 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1vj6_ligand
7
+ 100 100 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 11.9420 -2.3830 14.9530 N.4 1 TYR 0.2392
14
+ 2 CA 11.0820 -1.3430 15.4280 C.3 1 TYR 0.0730
15
+ 3 C 9.6590 -1.7130 15.1920 C.2 1 TYR 0.2286
16
+ 4 O 8.8380 -1.7160 16.1090 O.2 1 TYR -0.3905
17
+ 5 CB 11.4400 -0.0250 14.7200 C.3 1 TYR 0.0365
18
+ 6 CG 11.3170 1.1540 15.6240 C.ar 1 TYR -0.0460
19
+ 7 CD1 10.1350 1.8460 15.7380 C.ar 1 TYR -0.0684
20
+ 8 CD2 12.4200 1.5860 16.3220 C.ar 1 TYR -0.0684
21
+ 9 CE1 10.0580 2.9680 16.5300 C.ar 1 TYR -0.0398
22
+ 10 CE2 12.3520 2.7100 17.1110 C.ar 1 TYR -0.0398
23
+ 11 CZ 11.1710 3.4080 17.2050 C.ar 1 TYR 0.0805
24
+ 12 OH 11.1170 4.5830 17.9840 O.3 1 TYR -0.3376
25
+ 13 N 9.3280 -2.0240 13.9260 N.am 1 LEU -0.2609
26
+ 14 CA 8.0190 -2.2450 13.3950 C.3 1 LEU 0.1313
27
+ 15 C 7.1010 -1.0750 13.4870 C.2 1 LEU 0.2039
28
+ 16 O 7.4670 -0.0070 13.9760 O.2 1 LEU -0.3944
29
+ 17 CB 7.3700 -3.5170 13.9650 C.3 1 LEU -0.0101
30
+ 18 CG 6.4510 -4.3350 13.0430 C.3 1 LEU -0.0425
31
+ 19 CD1 7.2470 -4.9730 11.8920 C.3 1 LEU -0.0625
32
+ 20 CD2 5.8150 -5.4380 13.9060 C.3 1 LEU -0.0625
33
+ 21 N 5.8630 -1.2500 12.9920 N.am 1 VAL -0.2635
34
+ 22 CA 4.7130 -0.4030 13.0740 C.3 1 VAL 0.1333
35
+ 23 C 4.9610 1.0670 13.0850 C.2 1 VAL 0.2042
36
+ 24 O 5.1430 1.7280 14.1060 O.2 1 VAL -0.3944
37
+ 25 CB 3.6410 -0.8570 14.0210 C.3 1 VAL -0.0063
38
+ 26 CG1 2.9960 -2.1150 13.4170 C.3 1 VAL -0.0584
39
+ 27 CG2 4.1980 -1.1220 15.4300 C.3 1 VAL -0.0584
40
+ 28 N 4.9880 1.6100 11.8550 N.am 1 THR -0.2613
41
+ 29 CA 5.3730 2.9560 11.5700 C.3 1 THR 0.1565
42
+ 30 C 4.1880 3.4640 10.8220 C.2 1 THR 0.2065
43
+ 31 O 3.8120 2.8720 9.8130 O.2 1 THR -0.3943
44
+ 32 CB 6.5680 3.0700 10.6700 C.3 1 THR 0.0924
45
+ 33 OG1 7.6800 2.3760 11.2140 O.3 1 THR -0.3874
46
+ 34 CG2 7.0000 4.5340 10.4790 C.3 1 THR -0.0346
47
+ 35 N 3.5680 4.5410 11.3360 N.am 1 SER -0.2615
48
+ 36 CA 2.5430 5.2840 10.6680 C.3 1 SER 0.1539
49
+ 37 C 3.1360 6.0640 9.5450 C.2 1 SER 0.2056
50
+ 38 O 4.0560 6.8610 9.7270 O.2 1 SER -0.3943
51
+ 39 CB 1.7630 6.2100 11.6150 C.3 1 SER 0.0843
52
+ 40 OG 2.5840 7.1710 12.2630 O.3 1 SER -0.3903
53
+ 41 N 2.6550 5.8130 8.3150 N.am 1 VAL -0.2692
54
+ 42 CA 3.1450 6.4260 7.1190 C.3 1 VAL 0.0967
55
+ 43 C 1.9200 6.4650 6.2180 C.2 1 VAL 0.0603
56
+ 44 O 0.8730 5.8280 6.5110 O.co2 1 VAL -0.5666
57
+ 45 CB 4.3960 5.8060 6.5720 C.3 1 VAL -0.0118
58
+ 46 CG1 4.6980 4.4030 7.1250 C.3 1 VAL -0.0590
59
+ 47 CG2 4.4840 5.7930 5.0360 C.3 1 VAL -0.0590
60
+ 48 OXT 1.9750 7.2710 5.2510 O.co2 1 VAL -0.5666
61
+ 49 H1 12.9027 -2.1253 15.1162 H 1 TYR 0.2017
62
+ 50 H2 11.7933 -2.5170 13.9651 H 1 TYR 0.2017
63
+ 51 H3 11.7360 -3.2394 15.4431 H 1 TYR 0.2017
64
+ 52 H4 11.2369 -1.2164 16.5096 H 1 TYR 0.1120
65
+ 53 H5 10.7621 0.1127 13.8648 H 1 TYR 0.0486
66
+ 54 H6 12.4773 -0.0875 14.3593 H 1 TYR 0.0486
67
+ 55 H7 9.2576 1.5053 15.2002 H 1 TYR 0.0530
68
+ 56 H8 13.3512 1.0358 16.2497 H 1 TYR 0.0530
69
+ 57 H9 9.1205 3.5044 16.6215 H 1 TYR 0.0525
70
+ 58 H10 13.2265 3.0448 17.6571 H 1 TYR 0.0525
71
+ 59 H11 10.2396 4.9454 17.9480 H 1 TYR 0.2458
72
+ 60 H12 10.0866 -2.1109 13.2802 H 1 LEU 0.1885
73
+ 61 H13 8.1626 -2.4277 12.3198 H 1 LEU 0.0800
74
+ 62 H14 6.7727 -3.2161 14.8383 H 1 LEU 0.0315
75
+ 63 H15 8.1839 -4.1823 14.2890 H 1 LEU 0.0315
76
+ 64 H16 5.6685 -3.6844 12.6255 H 1 LEU 0.0298
77
+ 65 H17 6.5650 -5.5505 11.2506 H 1 LEU 0.0232
78
+ 66 H18 8.0164 -5.6419 12.3049 H 1 LEU 0.0232
79
+ 67 H19 7.7288 -4.1830 11.2973 H 1 LEU 0.0232
80
+ 68 H20 5.2466 -4.9784 14.7280 H 1 LEU 0.0232
81
+ 69 H21 6.6056 -6.0804 14.3212 H 1 LEU 0.0232
82
+ 70 H22 5.1379 -6.0440 13.2861 H 1 LEU 0.0232
83
+ 71 H23 5.7250 -2.1034 12.4893 H 1 VAL 0.1883
84
+ 72 H24 4.2439 -0.5549 12.0907 H 1 VAL 0.0802
85
+ 73 H25 2.8781 -0.0684 14.0995 H 1 VAL 0.0343
86
+ 74 H26 2.2022 -2.4776 14.0867 H 1 VAL 0.0234
87
+ 75 H27 3.7600 -2.8972 13.2969 H 1 VAL 0.0234
88
+ 76 H28 2.5641 -1.8704 12.4354 H 1 VAL 0.0234
89
+ 77 H29 4.6493 -0.2000 15.8252 H 1 VAL 0.0234
90
+ 78 H30 4.9620 -1.9118 15.3797 H 1 VAL 0.0234
91
+ 79 H31 3.3811 -1.4436 16.0927 H 1 VAL 0.0234
92
+ 80 H32 4.7196 1.0307 11.0854 H 1 THR 0.1884
93
+ 81 H33 5.5512 3.5185 12.4984 H 1 THR 0.0826
94
+ 82 H34 6.3102 2.6377 9.6919 H 1 THR 0.0639
95
+ 83 H35 7.4599 1.4574 11.3153 H 1 THR 0.2101
96
+ 84 H36 7.8761 4.5741 9.8151 H 1 THR 0.0257
97
+ 85 H37 7.2593 4.9701 11.4550 H 1 THR 0.0257
98
+ 86 H38 6.1735 5.1046 10.0303 H 1 THR 0.0257
99
+ 87 H39 3.8422 4.8440 12.2487 H 1 SER 0.1884
100
+ 88 H40 1.8280 4.5628 10.2453 H 1 SER 0.0823
101
+ 89 H41 1.2750 5.5926 12.3836 H 1 SER 0.0606
102
+ 90 H42 0.9973 6.7418 11.0312 H 1 SER 0.0606
103
+ 91 H43 3.0054 7.7175 11.6102 H 1 SER 0.2097
104
+ 92 H44 1.9064 5.1554 8.2307 H 1 VAL 0.1875
105
+ 93 H45 3.4147 7.4663 7.3534 H 1 VAL 0.0729
106
+ 94 H46 5.2148 6.4538 6.9182 H 1 VAL 0.0336
107
+ 95 H47 5.6270 4.0235 6.6745 H 1 VAL 0.0234
108
+ 96 H48 3.8675 3.7251 6.8786 H 1 VAL 0.0234
109
+ 97 H49 4.8156 4.4569 8.2174 H 1 VAL 0.0234
110
+ 98 H50 4.2670 6.7991 4.6478 H 1 VAL 0.0234
111
+ 99 H51 3.7513 5.0785 4.6328 H 1 VAL 0.0234
112
+ 100 H52 5.4966 5.4922 4.7292 H 1 VAL 0.0234
113
+ @<TRIPOS>BOND
114
+ 1 1 2 1
115
+ 2 2 3 1
116
+ 3 2 5 1
117
+ 4 3 4 2
118
+ 5 3 13 am
119
+ 6 5 6 1
120
+ 7 6 7 ar
121
+ 8 6 8 ar
122
+ 9 7 9 ar
123
+ 10 8 10 ar
124
+ 11 9 11 ar
125
+ 12 10 11 ar
126
+ 13 11 12 1
127
+ 14 13 14 1
128
+ 15 14 15 1
129
+ 16 14 17 1
130
+ 17 15 16 2
131
+ 18 15 21 am
132
+ 19 17 18 1
133
+ 20 18 19 1
134
+ 21 18 20 1
135
+ 22 21 22 1
136
+ 23 22 23 1
137
+ 24 22 25 1
138
+ 25 23 24 2
139
+ 26 23 28 am
140
+ 27 25 26 1
141
+ 28 25 27 1
142
+ 29 28 29 1
143
+ 30 29 30 1
144
+ 31 29 32 1
145
+ 32 30 31 2
146
+ 33 30 35 am
147
+ 34 32 33 1
148
+ 35 32 34 1
149
+ 36 35 36 1
150
+ 37 36 37 1
151
+ 38 36 39 1
152
+ 39 37 38 2
153
+ 40 37 41 am
154
+ 41 39 40 1
155
+ 42 41 42 1
156
+ 43 42 43 1
157
+ 44 42 45 1
158
+ 45 43 44 ar
159
+ 46 43 48 ar
160
+ 47 45 46 1
161
+ 48 45 47 1
162
+ 49 1 49 1
163
+ 50 1 50 1
164
+ 51 1 51 1
165
+ 52 2 52 1
166
+ 53 5 53 1
167
+ 54 5 54 1
168
+ 55 7 55 1
169
+ 56 8 56 1
170
+ 57 9 57 1
171
+ 58 10 58 1
172
+ 59 12 59 1
173
+ 60 13 60 1
174
+ 61 14 61 1
175
+ 62 17 62 1
176
+ 63 17 63 1
177
+ 64 18 64 1
178
+ 65 19 65 1
179
+ 66 19 66 1
180
+ 67 19 67 1
181
+ 68 20 68 1
182
+ 69 20 69 1
183
+ 70 20 70 1
184
+ 71 21 71 1
185
+ 72 22 72 1
186
+ 73 25 73 1
187
+ 74 26 74 1
188
+ 75 26 75 1
189
+ 76 26 76 1
190
+ 77 27 77 1
191
+ 78 27 78 1
192
+ 79 27 79 1
193
+ 80 28 80 1
194
+ 81 29 81 1
195
+ 82 32 82 1
196
+ 83 33 83 1
197
+ 84 34 84 1
198
+ 85 34 85 1
199
+ 86 34 86 1
200
+ 87 35 87 1
201
+ 88 36 88 1
202
+ 89 39 89 1
203
+ 90 39 90 1
204
+ 91 40 91 1
205
+ 92 41 92 1
206
+ 93 42 93 1
207
+ 94 45 94 1
208
+ 95 46 95 1
209
+ 96 46 96 1
210
+ 97 46 97 1
211
+ 98 47 98 1
212
+ 99 47 99 1
213
+ 100 47 100 1
214
+ @<TRIPOS>SUBSTRUCTURE
215
+ 1 TYR 1
216
+
1vj6/1vj6_ligand.sdf ADDED
@@ -0,0 +1,208 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1vj6_ligand
2
+ -I-interpret-
3
+
4
+ 101101 0 0 0 0 0 0 0 0999 V2000
5
+ 11.9420 -2.3830 14.9530 N 0 3 0 0 0
6
+ 11.0820 -1.3430 15.4280 C 0 0 0 0 0
7
+ 9.6590 -1.7130 15.1920 C 0 0 0 0 0
8
+ 8.8380 -1.7160 16.1090 O 0 0 0 0 0
9
+ 11.4400 -0.0250 14.7200 C 0 0 0 0 0
10
+ 11.3170 1.1540 15.6240 C 0 0 0 0 0
11
+ 10.1350 1.8460 15.7380 C 0 0 0 0 0
12
+ 12.4200 1.5860 16.3220 C 0 0 0 0 0
13
+ 10.0580 2.9680 16.5300 C 0 0 0 0 0
14
+ 12.3520 2.7100 17.1110 C 0 0 0 0 0
15
+ 11.1710 3.4080 17.2050 C 0 0 0 0 0
16
+ 11.1170 4.5830 17.9840 O 0 0 0 0 0
17
+ 9.3280 -2.0240 13.9260 N 0 0 0 0 0
18
+ 8.0190 -2.2450 13.3950 C 0 0 0 0 0
19
+ 7.1010 -1.0750 13.4870 C 0 0 0 0 0
20
+ 7.4670 -0.0070 13.9760 O 0 0 0 0 0
21
+ 7.3700 -3.5170 13.9650 C 0 0 0 0 0
22
+ 6.4510 -4.3350 13.0430 C 0 0 0 0 0
23
+ 7.2470 -4.9730 11.8920 C 0 0 0 0 0
24
+ 5.8150 -5.4380 13.9060 C 0 0 0 0 0
25
+ 5.8630 -1.2500 12.9920 N 0 0 0 0 0
26
+ 4.7130 -0.4030 13.0740 C 0 0 0 0 0
27
+ 4.9610 1.0670 13.0850 C 0 0 0 0 0
28
+ 5.1430 1.7280 14.1060 O 0 0 0 0 0
29
+ 3.6410 -0.8570 14.0210 C 0 0 0 0 0
30
+ 2.9960 -2.1150 13.4170 C 0 0 0 0 0
31
+ 4.1980 -1.1220 15.4300 C 0 0 0 0 0
32
+ 4.9880 1.6100 11.8550 N 0 0 0 0 0
33
+ 5.3730 2.9560 11.5700 C 0 0 0 0 0
34
+ 4.1880 3.4640 10.8220 C 0 0 0 0 0
35
+ 3.8120 2.8720 9.8130 O 0 0 0 0 0
36
+ 6.5680 3.0700 10.6700 C 0 0 0 0 0
37
+ 7.6800 2.3760 11.2140 O 0 0 0 0 0
38
+ 7.0000 4.5340 10.4790 C 0 0 0 0 0
39
+ 3.5680 4.5410 11.3360 N 0 0 0 0 0
40
+ 2.5430 5.2840 10.6680 C 0 0 0 0 0
41
+ 3.1360 6.0640 9.5450 C 0 0 0 0 0
42
+ 4.0560 6.8610 9.7270 O 0 0 0 0 0
43
+ 1.7630 6.2100 11.6150 C 0 0 0 0 0
44
+ 2.5840 7.1710 12.2630 O 0 0 0 0 0
45
+ 2.6550 5.8130 8.3150 N 0 0 0 0 0
46
+ 3.1450 6.4260 7.1190 C 0 0 0 0 0
47
+ 1.9200 6.4650 6.2180 C 0 0 0 0 0
48
+ 0.8730 5.8280 6.5110 O 0 0 0 0 0
49
+ 4.3960 5.8060 6.5720 C 0 0 0 0 0
50
+ 4.6980 4.4030 7.1250 C 0 0 0 0 0
51
+ 4.4840 5.7930 5.0360 C 0 0 0 0 0
52
+ 1.9750 7.2710 5.2510 O 0 0 0 0 0
53
+ 11.7062 -3.2579 15.4213 H 0 0 0 0 0
54
+ 11.8190 -2.4910 13.9462 H 0 0 0 0 0
55
+ 12.9118 -2.1390 15.1540 H 0 0 0 0 0
56
+ 11.2194 -1.2091 16.5010 H 0 0 0 0 0
57
+ 10.7475 0.1118 13.8895 H 0 0 0 0 0
58
+ 12.4761 -0.0900 14.3879 H 0 0 0 0 0
59
+ 9.2528 1.5034 15.1972 H 0 0 0 0 0
60
+ 13.3563 1.0327 16.2493 H 0 0 0 0 0
61
+ 9.1153 3.5074 16.6220 H 0 0 0 0 0
62
+ 13.2313 3.0466 17.6601 H 0 0 0 0 0
63
+ 11.9761 4.7414 18.3821 H 0 0 0 0 0
64
+ 10.1017 -2.1126 13.2673 H 0 0 0 0 0
65
+ 8.1819 -2.3944 12.3276 H 0 0 0 0 0
66
+ 6.7316 -3.1752 14.7797 H 0 0 0 0 0
67
+ 8.1999 -4.1806 14.2081 H 0 0 0 0 0
68
+ 5.6945 -3.6884 12.5985 H 0 0 0 0 0
69
+ 7.7239 -4.1892 11.3035 H 0 0 0 0 0
70
+ 8.0091 -5.6355 12.3024 H 0 0 0 0 0
71
+ 6.5702 -5.5449 11.2572 H 0 0 0 0 0
72
+ 6.5999 -6.0674 14.3254 H 0 0 0 0 0
73
+ 5.2434 -4.9812 14.7139 H 0 0 0 0 0
74
+ 5.1526 -6.0443 13.2882 H 0 0 0 0 0
75
+ 5.7223 -2.1204 12.4792 H 0 0 0 0 0
76
+ 4.2782 -0.5584 12.0866 H 0 0 0 0 0
77
+ 2.8931 -0.0736 14.1438 H 0 0 0 0 0
78
+ 2.5685 -1.8713 12.4444 H 0 0 0 0 0
79
+ 3.7541 -2.8892 13.2984 H 0 0 0 0 0
80
+ 2.2097 -2.4733 14.0814 H 0 0 0 0 0
81
+ 4.9606 -1.8990 15.3776 H 0 0 0 0 0
82
+ 4.6376 -0.2056 15.8238 H 0 0 0 0 0
83
+ 3.3891 -1.4485 16.0836 H 0 0 0 0 0
84
+ 4.7142 1.0191 11.0700 H 0 0 0 0 0
85
+ 5.6440 3.4872 12.4824 H 0 0 0 0 0
86
+ 6.2699 2.6396 9.7140 H 0 0 0 0 0
87
+ 8.4308 2.4629 10.6221 H 0 0 0 0 0
88
+ 6.1803 5.0983 10.0344 H 0 0 0 0 0
89
+ 7.2566 4.9650 11.4467 H 0 0 0 0 0
90
+ 7.8681 4.5724 9.8210 H 0 0 0 0 0
91
+ 3.8477 4.8500 12.2670 H 0 0 0 0 0
92
+ 1.8235 4.5643 10.2774 H 0 0 0 0 0
93
+ 1.3122 5.5871 12.3876 H 0 0 0 0 0
94
+ 1.0307 6.7520 11.0167 H 0 0 0 0 0
95
+ 2.0428 7.7169 12.8380 H 0 0 0 0 0
96
+ 1.8914 5.1422 8.2290 H 0 0 0 0 0
97
+ 3.5322 7.4339 7.2684 H 0 0 0 0 0
98
+ 1.0414 5.2719 7.2752 H 0 0 0 0 0
99
+ 5.1695 6.4817 6.9370 H 0 0 0 0 0
100
+ 4.8142 4.4578 8.2074 H 0 0 0 0 0
101
+ 3.8744 3.7323 6.8802 H 0 0 0 0 0
102
+ 5.6187 4.0281 6.6779 H 0 0 0 0 0
103
+ 3.6457 5.2268 4.6301 H 0 0 0 0 0
104
+ 4.4477 6.8164 4.6626 H 0 0 0 0 0
105
+ 5.4208 5.3266 4.7310 H 0 0 0 0 0
106
+ 1 2 1 0 0 0
107
+ 2 3 1 0 0 0
108
+ 2 5 1 0 0 0
109
+ 3 4 2 0 0 0
110
+ 3 13 1 0 0 0
111
+ 5 6 1 0 0 0
112
+ 6 7 4 0 0 0
113
+ 6 8 4 0 0 0
114
+ 7 9 4 0 0 0
115
+ 8 10 4 0 0 0
116
+ 9 11 4 0 0 0
117
+ 10 11 4 0 0 0
118
+ 11 12 1 0 0 0
119
+ 13 14 1 0 0 0
120
+ 14 15 1 0 0 0
121
+ 14 17 1 0 0 0
122
+ 15 16 2 0 0 0
123
+ 15 21 1 0 0 0
124
+ 17 18 1 0 0 0
125
+ 18 19 1 0 0 0
126
+ 18 20 1 0 0 0
127
+ 21 22 1 0 0 0
128
+ 22 23 1 0 0 0
129
+ 22 25 1 0 0 0
130
+ 23 24 2 0 0 0
131
+ 23 28 1 0 0 0
132
+ 25 26 1 0 0 0
133
+ 25 27 1 0 0 0
134
+ 28 29 1 0 0 0
135
+ 29 30 1 0 0 0
136
+ 29 32 1 0 0 0
137
+ 30 31 2 0 0 0
138
+ 30 35 1 0 0 0
139
+ 32 33 1 0 0 0
140
+ 32 34 1 0 0 0
141
+ 35 36 1 0 0 0
142
+ 36 37 1 0 0 0
143
+ 36 39 1 0 0 0
144
+ 37 38 2 0 0 0
145
+ 37 41 1 0 0 0
146
+ 39 40 1 0 0 0
147
+ 41 42 1 0 0 0
148
+ 42 43 1 0 0 0
149
+ 42 45 1 0 0 0
150
+ 43 44 1 0 0 0
151
+ 43 48 2 0 0 0
152
+ 45 46 1 0 0 0
153
+ 45 47 1 0 0 0
154
+ 1 49 1 0 0 0
155
+ 1 50 1 0 0 0
156
+ 1 51 1 0 0 0
157
+ 2 52 1 0 0 0
158
+ 5 53 1 0 0 0
159
+ 5 54 1 0 0 0
160
+ 7 55 1 0 0 0
161
+ 8 56 1 0 0 0
162
+ 9 57 1 0 0 0
163
+ 10 58 1 0 0 0
164
+ 12 59 1 0 0 0
165
+ 13 60 1 0 0 0
166
+ 14 61 1 0 0 0
167
+ 17 62 1 0 0 0
168
+ 17 63 1 0 0 0
169
+ 18 64 1 0 0 0
170
+ 19 65 1 0 0 0
171
+ 19 66 1 0 0 0
172
+ 19 67 1 0 0 0
173
+ 20 68 1 0 0 0
174
+ 20 69 1 0 0 0
175
+ 20 70 1 0 0 0
176
+ 21 71 1 0 0 0
177
+ 22 72 1 0 0 0
178
+ 25 73 1 0 0 0
179
+ 26 74 1 0 0 0
180
+ 26 75 1 0 0 0
181
+ 26 76 1 0 0 0
182
+ 27 77 1 0 0 0
183
+ 27 78 1 0 0 0
184
+ 27 79 1 0 0 0
185
+ 28 80 1 0 0 0
186
+ 29 81 1 0 0 0
187
+ 32 82 1 0 0 0
188
+ 33 83 1 0 0 0
189
+ 34 84 1 0 0 0
190
+ 34 85 1 0 0 0
191
+ 34 86 1 0 0 0
192
+ 35 87 1 0 0 0
193
+ 36 88 1 0 0 0
194
+ 39 89 1 0 0 0
195
+ 39 90 1 0 0 0
196
+ 40 91 1 0 0 0
197
+ 41 92 1 0 0 0
198
+ 42 93 1 0 0 0
199
+ 44 94 1 0 0 0
200
+ 45 95 1 0 0 0
201
+ 46 96 1 0 0 0
202
+ 46 97 1 0 0 0
203
+ 46 98 1 0 0 0
204
+ 47 99 1 0 0 0
205
+ 47100 1 0 0 0
206
+ 47101 1 0 0 0
207
+ M END
208
+ $$$$
1vj6/1vj6_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,698 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N MET A 1 -15.190 -8.759 -1.202 1.00 0.00 N
3
+ ATOM 2 CA MET A 1 -13.879 -9.218 -1.650 1.00 0.00 C
4
+ ATOM 3 C MET A 1 -13.410 -10.411 -0.824 1.00 0.00 C
5
+ ATOM 4 CB MET A 1 -12.853 -8.088 -1.565 1.00 0.00 C
6
+ ATOM 5 O MET A 1 -13.560 -10.423 0.399 1.00 0.00 O
7
+ ATOM 6 CG MET A 1 -12.758 -7.250 -2.831 1.00 0.00 C
8
+ ATOM 7 SD MET A 1 -11.423 -5.994 -2.744 1.00 0.00 S
9
+ ATOM 8 CE MET A 1 -12.148 -4.839 -1.548 1.00 0.00 C
10
+ ATOM 9 N LYS A 2 -12.880 -11.455 -1.489 1.00 0.00 N
11
+ ATOM 10 CA LYS A 2 -12.404 -12.663 -0.822 1.00 0.00 C
12
+ ATOM 11 C LYS A 2 -10.905 -12.585 -0.546 1.00 0.00 C
13
+ ATOM 12 CB LYS A 2 -12.716 -13.900 -1.667 1.00 0.00 C
14
+ ATOM 13 O LYS A 2 -10.173 -11.894 -1.258 1.00 0.00 O
15
+ ATOM 14 CG LYS A 2 -14.201 -14.110 -1.931 1.00 0.00 C
16
+ ATOM 15 CD LYS A 2 -14.443 -15.309 -2.838 1.00 0.00 C
17
+ ATOM 16 CE LYS A 2 -15.922 -15.480 -3.158 1.00 0.00 C
18
+ ATOM 17 NZ LYS A 2 -16.158 -16.616 -4.098 1.00 0.00 N
19
+ ATOM 18 N PRO A 3 -10.508 -13.276 0.493 1.00 0.00 N
20
+ ATOM 19 CA PRO A 3 -9.061 -13.356 0.707 1.00 0.00 C
21
+ ATOM 20 C PRO A 3 -8.299 -13.764 -0.552 1.00 0.00 C
22
+ ATOM 21 CB PRO A 3 -8.924 -14.422 1.797 1.00 0.00 C
23
+ ATOM 22 O PRO A 3 -8.719 -14.682 -1.260 1.00 0.00 O
24
+ ATOM 23 CG PRO A 3 -10.203 -14.346 2.568 1.00 0.00 C
25
+ ATOM 24 CD PRO A 3 -11.321 -14.054 1.610 1.00 0.00 C
26
+ ATOM 25 N GLY A 4 -7.289 -13.019 -0.810 1.00 0.00 N
27
+ ATOM 26 CA GLY A 4 -6.483 -13.320 -1.982 1.00 0.00 C
28
+ ATOM 27 C GLY A 4 -6.781 -12.415 -3.161 1.00 0.00 C
29
+ ATOM 28 O GLY A 4 -5.981 -12.315 -4.093 1.00 0.00 O
30
+ ATOM 29 N ASP A 5 -7.880 -11.776 -3.189 1.00 0.00 N
31
+ ATOM 30 CA ASP A 5 -8.203 -10.838 -4.258 1.00 0.00 C
32
+ ATOM 31 C ASP A 5 -7.317 -9.597 -4.188 1.00 0.00 C
33
+ ATOM 32 CB ASP A 5 -9.678 -10.434 -4.191 1.00 0.00 C
34
+ ATOM 33 O ASP A 5 -7.009 -9.108 -3.098 1.00 0.00 O
35
+ ATOM 34 CG ASP A 5 -10.617 -11.547 -4.620 1.00 0.00 C
36
+ ATOM 35 OD1 ASP A 5 -10.146 -12.562 -5.179 1.00 0.00 O
37
+ ATOM 36 OD2 ASP A 5 -11.840 -11.408 -4.402 1.00 0.00 O
38
+ ATOM 37 N THR A 6 -6.854 -9.147 -5.352 1.00 0.00 N
39
+ ATOM 38 CA THR A 6 -6.084 -7.909 -5.401 1.00 0.00 C
40
+ ATOM 39 C THR A 6 -6.989 -6.721 -5.715 1.00 0.00 C
41
+ ATOM 40 CB THR A 6 -4.959 -7.991 -6.450 1.00 0.00 C
42
+ ATOM 41 O THR A 6 -8.024 -6.878 -6.365 1.00 0.00 O
43
+ ATOM 42 CG2 THR A 6 -4.042 -9.179 -6.180 1.00 0.00 C
44
+ ATOM 43 OG1 THR A 6 -5.539 -8.136 -7.753 1.00 0.00 O
45
+ ATOM 44 N PHE A 7 -6.615 -5.615 -5.252 1.00 0.00 N
46
+ ATOM 45 CA PHE A 7 -7.349 -4.384 -5.527 1.00 0.00 C
47
+ ATOM 46 C PHE A 7 -6.437 -3.169 -5.393 1.00 0.00 C
48
+ ATOM 47 CB PHE A 7 -8.546 -4.248 -4.581 1.00 0.00 C
49
+ ATOM 48 O PHE A 7 -5.393 -3.240 -4.741 1.00 0.00 O
50
+ ATOM 49 CG PHE A 7 -8.166 -4.175 -3.126 1.00 0.00 C
51
+ ATOM 50 CD1 PHE A 7 -7.900 -5.332 -2.404 1.00 0.00 C
52
+ ATOM 51 CD2 PHE A 7 -8.073 -2.949 -2.481 1.00 0.00 C
53
+ ATOM 52 CE1 PHE A 7 -7.548 -5.267 -1.058 1.00 0.00 C
54
+ ATOM 53 CE2 PHE A 7 -7.722 -2.877 -1.136 1.00 0.00 C
55
+ ATOM 54 CZ PHE A 7 -7.461 -4.036 -0.426 1.00 0.00 C
56
+ ATOM 55 N GLU A 8 -6.869 -2.140 -5.969 1.00 0.00 N
57
+ ATOM 56 CA GLU A 8 -6.078 -0.914 -5.972 1.00 0.00 C
58
+ ATOM 57 C GLU A 8 -6.786 0.202 -5.209 1.00 0.00 C
59
+ ATOM 58 CB GLU A 8 -5.784 -0.467 -7.405 1.00 0.00 C
60
+ ATOM 59 O GLU A 8 -8.012 0.317 -5.263 1.00 0.00 O
61
+ ATOM 60 CG GLU A 8 -4.859 -1.407 -8.165 1.00 0.00 C
62
+ ATOM 61 CD GLU A 8 -4.554 -0.936 -9.579 1.00 0.00 C
63
+ ATOM 62 OE1 GLU A 8 -4.944 0.199 -9.937 1.00 0.00 O
64
+ ATOM 63 OE2 GLU A 8 -3.922 -1.708 -10.333 1.00 0.00 O
65
+ ATOM 64 N VAL A 9 -5.985 0.995 -4.550 1.00 0.00 N
66
+ ATOM 65 CA VAL A 9 -6.499 2.155 -3.829 1.00 0.00 C
67
+ ATOM 66 C VAL A 9 -5.625 3.373 -4.120 1.00 0.00 C
68
+ ATOM 67 CB VAL A 9 -6.562 1.894 -2.308 1.00 0.00 C
69
+ ATOM 68 O VAL A 9 -4.400 3.259 -4.208 1.00 0.00 O
70
+ ATOM 69 CG1 VAL A 9 -7.114 3.115 -1.573 1.00 0.00 C
71
+ ATOM 70 CG2 VAL A 9 -7.412 0.660 -2.013 1.00 0.00 C
72
+ ATOM 71 N GLU A 10 -6.280 4.440 -4.332 1.00 0.00 N
73
+ ATOM 72 CA GLU A 10 -5.612 5.736 -4.412 1.00 0.00 C
74
+ ATOM 73 C GLU A 10 -5.868 6.566 -3.157 1.00 0.00 C
75
+ ATOM 74 CB GLU A 10 -6.076 6.502 -5.653 1.00 0.00 C
76
+ ATOM 75 O GLU A 10 -7.009 6.934 -2.871 1.00 0.00 O
77
+ ATOM 76 CG GLU A 10 -5.258 7.752 -5.945 1.00 0.00 C
78
+ ATOM 77 CD GLU A 10 -5.712 8.489 -7.194 1.00 0.00 C
79
+ ATOM 78 OE1 GLU A 10 -5.309 8.094 -8.312 1.00 0.00 O
80
+ ATOM 79 OE2 GLU A 10 -6.474 9.471 -7.054 1.00 0.00 O
81
+ ATOM 80 N LEU A 11 -4.785 6.841 -2.480 1.00 0.00 N
82
+ ATOM 81 CA LEU A 11 -4.918 7.570 -1.224 1.00 0.00 C
83
+ ATOM 82 C LEU A 11 -4.247 8.936 -1.314 1.00 0.00 C
84
+ ATOM 83 CB LEU A 11 -4.312 6.765 -0.071 1.00 0.00 C
85
+ ATOM 84 O LEU A 11 -3.119 9.047 -1.800 1.00 0.00 O
86
+ ATOM 85 CG LEU A 11 -4.995 5.438 0.262 1.00 0.00 C
87
+ ATOM 86 CD1 LEU A 11 -4.208 4.692 1.335 1.00 0.00 C
88
+ ATOM 87 CD2 LEU A 11 -6.432 5.674 0.713 1.00 0.00 C
89
+ ATOM 88 N ALA A 12 -4.958 9.903 -0.891 1.00 0.00 N
90
+ ATOM 89 CA ALA A 12 -4.369 11.218 -0.653 1.00 0.00 C
91
+ ATOM 90 C ALA A 12 -3.937 11.371 0.802 1.00 0.00 C
92
+ ATOM 91 CB ALA A 12 -5.356 12.320 -1.031 1.00 0.00 C
93
+ ATOM 92 O ALA A 12 -4.755 11.241 1.715 1.00 0.00 O
94
+ ATOM 93 N LYS A 13 -2.713 11.591 1.035 1.00 0.00 N
95
+ ATOM 94 CA LYS A 13 -2.187 11.725 2.390 1.00 0.00 C
96
+ ATOM 95 C LYS A 13 -2.914 12.826 3.156 1.00 0.00 C
97
+ ATOM 96 CB LYS A 13 -0.685 12.014 2.356 1.00 0.00 C
98
+ ATOM 97 O LYS A 13 -3.273 13.856 2.582 1.00 0.00 O
99
+ ATOM 98 CG LYS A 13 0.161 10.837 1.895 1.00 0.00 C
100
+ ATOM 99 CD LYS A 13 1.648 11.170 1.930 1.00 0.00 C
101
+ ATOM 100 CE LYS A 13 2.498 9.985 1.490 1.00 0.00 C
102
+ ATOM 101 NZ LYS A 13 3.957 10.277 1.608 1.00 0.00 N
103
+ ATOM 102 N THR A 14 -3.136 12.485 4.377 1.00 0.00 N
104
+ ATOM 103 CA THR A 14 -3.567 13.466 5.367 1.00 0.00 C
105
+ ATOM 104 C THR A 14 -2.463 13.724 6.388 1.00 0.00 C
106
+ ATOM 105 CB THR A 14 -4.843 13.003 6.093 1.00 0.00 C
107
+ ATOM 106 O THR A 14 -1.991 12.796 7.048 1.00 0.00 O
108
+ ATOM 107 CG2 THR A 14 -5.409 14.113 6.972 1.00 0.00 C
109
+ ATOM 108 OG1 THR A 14 -5.829 12.628 5.123 1.00 0.00 O
110
+ ATOM 109 N ASP A 15 -2.067 14.973 6.496 1.00 0.00 N
111
+ ATOM 110 CA ASP A 15 -1.004 15.341 7.427 1.00 0.00 C
112
+ ATOM 111 C ASP A 15 0.275 14.557 7.137 1.00 0.00 C
113
+ ATOM 112 CB ASP A 15 -1.449 15.105 8.872 1.00 0.00 C
114
+ ATOM 113 O ASP A 15 0.963 14.118 8.061 1.00 0.00 O
115
+ ATOM 114 CG ASP A 15 -2.582 16.020 9.300 1.00 0.00 C
116
+ ATOM 115 OD1 ASP A 15 -2.627 17.186 8.850 1.00 0.00 O
117
+ ATOM 116 OD2 ASP A 15 -3.436 15.574 10.098 1.00 0.00 O
118
+ ATOM 117 N GLY A 16 0.473 14.266 5.893 1.00 0.00 N
119
+ ATOM 118 CA GLY A 16 1.719 13.654 5.458 1.00 0.00 C
120
+ ATOM 119 C GLY A 16 1.740 12.148 5.644 1.00 0.00 C
121
+ ATOM 120 O GLY A 16 2.776 11.509 5.452 1.00 0.00 O
122
+ ATOM 121 N SER A 17 0.597 11.605 6.010 1.00 0.00 N
123
+ ATOM 122 CA SER A 17 0.576 10.171 6.279 1.00 0.00 C
124
+ ATOM 123 C SER A 17 -0.535 9.478 5.498 1.00 0.00 C
125
+ ATOM 124 CB SER A 17 0.397 9.910 7.776 1.00 0.00 C
126
+ ATOM 125 O SER A 17 -1.584 10.072 5.239 1.00 0.00 O
127
+ ATOM 126 OG SER A 17 0.128 8.540 8.018 1.00 0.00 O
128
+ ATOM 127 N LEU A 18 -0.379 8.182 5.220 1.00 0.00 N
129
+ ATOM 128 CA LEU A 18 -1.364 7.346 4.541 1.00 0.00 C
130
+ ATOM 129 C LEU A 18 -2.387 6.801 5.532 1.00 0.00 C
131
+ ATOM 130 CB LEU A 18 -0.675 6.190 3.812 1.00 0.00 C
132
+ ATOM 131 O LEU A 18 -3.439 6.298 5.130 1.00 0.00 O
133
+ ATOM 132 CG LEU A 18 0.236 6.572 2.643 1.00 0.00 C
134
+ ATOM 133 CD1 LEU A 18 1.029 5.358 2.171 1.00 0.00 C
135
+ ATOM 134 CD2 LEU A 18 -0.582 7.162 1.499 1.00 0.00 C
136
+ ATOM 135 N GLY A 19 -2.028 6.897 6.822 1.00 0.00 N
137
+ ATOM 136 CA GLY A 19 -2.938 6.444 7.863 1.00 0.00 C
138
+ ATOM 137 C GLY A 19 -2.944 4.937 8.035 1.00 0.00 C
139
+ ATOM 138 O GLY A 19 -3.975 4.350 8.372 1.00 0.00 O
140
+ ATOM 139 N ILE A 20 -1.777 4.317 7.710 1.00 0.00 N
141
+ ATOM 140 CA ILE A 20 -1.648 2.884 7.953 1.00 0.00 C
142
+ ATOM 141 C ILE A 20 -0.319 2.597 8.649 1.00 0.00 C
143
+ ATOM 142 CB ILE A 20 -1.750 2.077 6.639 1.00 0.00 C
144
+ ATOM 143 O ILE A 20 0.651 3.338 8.478 1.00 0.00 O
145
+ ATOM 144 CG1 ILE A 20 -0.660 2.516 5.656 1.00 0.00 C
146
+ ATOM 145 CG2 ILE A 20 -3.142 2.231 6.019 1.00 0.00 C
147
+ ATOM 146 CD1 ILE A 20 -0.617 1.697 4.373 1.00 0.00 C
148
+ ATOM 147 N SER A 21 -0.280 1.657 9.498 1.00 0.00 N
149
+ ATOM 148 CA SER A 21 0.934 1.019 9.997 1.00 0.00 C
150
+ ATOM 149 C SER A 21 1.166 -0.330 9.326 1.00 0.00 C
151
+ ATOM 150 CB SER A 21 0.859 0.838 11.514 1.00 0.00 C
152
+ ATOM 151 O SER A 21 0.220 -1.087 9.101 1.00 0.00 O
153
+ ATOM 152 OG SER A 21 2.027 0.204 12.003 1.00 0.00 O
154
+ ATOM 153 N VAL A 22 2.400 -0.584 9.000 1.00 0.00 N
155
+ ATOM 154 CA VAL A 22 2.669 -1.833 8.294 1.00 0.00 C
156
+ ATOM 155 C VAL A 22 3.639 -2.688 9.108 1.00 0.00 C
157
+ ATOM 156 CB VAL A 22 3.240 -1.577 6.882 1.00 0.00 C
158
+ ATOM 157 O VAL A 22 4.356 -2.174 9.968 1.00 0.00 O
159
+ ATOM 158 CG1 VAL A 22 2.234 -0.812 6.024 1.00 0.00 C
160
+ ATOM 159 CG2 VAL A 22 4.560 -0.813 6.971 1.00 0.00 C
161
+ ATOM 160 N THR A 23 3.620 -3.942 8.820 1.00 0.00 N
162
+ ATOM 161 CA THR A 23 4.546 -4.923 9.374 1.00 0.00 C
163
+ ATOM 162 C THR A 23 5.036 -5.879 8.291 1.00 0.00 C
164
+ ATOM 163 CB THR A 23 3.892 -5.727 10.514 1.00 0.00 C
165
+ ATOM 164 O THR A 23 4.480 -5.916 7.191 1.00 0.00 O
166
+ ATOM 165 CG2 THR A 23 2.861 -6.711 9.971 1.00 0.00 C
167
+ ATOM 166 OG1 THR A 23 4.904 -6.453 11.222 1.00 0.00 O
168
+ ATOM 167 N GLY A 24 6.125 -6.537 8.523 1.00 0.00 N
169
+ ATOM 168 CA GLY A 24 6.648 -7.511 7.579 1.00 0.00 C
170
+ ATOM 169 C GLY A 24 7.898 -7.038 6.863 1.00 0.00 C
171
+ ATOM 170 O GLY A 24 8.442 -5.980 7.186 1.00 0.00 O
172
+ ATOM 171 N GLY A 25 8.354 -7.729 5.860 1.00 0.00 N
173
+ ATOM 172 CA GLY A 25 9.606 -7.617 5.128 1.00 0.00 C
174
+ ATOM 173 C GLY A 25 10.400 -8.909 5.103 1.00 0.00 C
175
+ ATOM 174 O GLY A 25 10.234 -9.763 5.975 1.00 0.00 O
176
+ ATOM 175 N VAL A 26 11.263 -9.094 4.176 1.00 0.00 N
177
+ ATOM 176 CA VAL A 26 11.957 -10.364 3.983 1.00 0.00 C
178
+ ATOM 177 C VAL A 26 12.908 -10.615 5.151 1.00 0.00 C
179
+ ATOM 178 CB VAL A 26 12.736 -10.388 2.648 1.00 0.00 C
180
+ ATOM 179 O VAL A 26 13.349 -11.746 5.368 1.00 0.00 O
181
+ ATOM 180 CG1 VAL A 26 11.774 -10.348 1.462 1.00 0.00 C
182
+ ATOM 181 CG2 VAL A 26 13.717 -9.220 2.582 1.00 0.00 C
183
+ ATOM 182 N ASN A 27 13.175 -9.573 5.851 1.00 0.00 N
184
+ ATOM 183 CA ASN A 27 14.090 -9.730 6.976 1.00 0.00 C
185
+ ATOM 184 C ASN A 27 13.337 -9.880 8.295 1.00 0.00 C
186
+ ATOM 185 CB ASN A 27 15.059 -8.548 7.050 1.00 0.00 C
187
+ ATOM 186 O ASN A 27 13.907 -9.671 9.368 1.00 0.00 O
188
+ ATOM 187 CG ASN A 27 14.347 -7.219 7.209 1.00 0.00 C
189
+ ATOM 188 ND2 ASN A 27 15.030 -6.248 7.803 1.00 0.00 N
190
+ ATOM 189 OD1 ASN A 27 13.193 -7.067 6.801 1.00 0.00 O
191
+ ATOM 190 N THR A 28 11.987 -10.087 8.288 1.00 0.00 N
192
+ ATOM 191 CA THR A 28 11.181 -10.283 9.487 1.00 0.00 C
193
+ ATOM 192 C THR A 28 10.634 -11.707 9.544 1.00 0.00 C
194
+ ATOM 193 CB THR A 28 10.015 -9.280 9.547 1.00 0.00 C
195
+ ATOM 194 O THR A 28 10.748 -12.460 8.575 1.00 0.00 O
196
+ ATOM 195 CG2 THR A 28 10.501 -7.855 9.301 1.00 0.00 C
197
+ ATOM 196 OG1 THR A 28 9.046 -9.621 8.547 1.00 0.00 O
198
+ ATOM 197 N SER A 29 10.141 -12.108 10.754 1.00 0.00 N
199
+ ATOM 198 CA SER A 29 9.589 -13.437 10.997 1.00 0.00 C
200
+ ATOM 199 C SER A 29 8.171 -13.557 10.447 1.00 0.00 C
201
+ ATOM 200 CB SER A 29 9.592 -13.755 12.493 1.00 0.00 C
202
+ ATOM 201 O SER A 29 7.554 -14.620 10.531 1.00 0.00 O
203
+ ATOM 202 OG SER A 29 8.817 -12.810 13.210 1.00 0.00 O
204
+ ATOM 203 N VAL A 30 7.679 -12.493 9.935 1.00 0.00 N
205
+ ATOM 204 CA VAL A 30 6.314 -12.489 9.419 1.00 0.00 C
206
+ ATOM 205 C VAL A 30 6.251 -13.285 8.119 1.00 0.00 C
207
+ ATOM 206 CB VAL A 30 5.801 -11.050 9.188 1.00 0.00 C
208
+ ATOM 207 O VAL A 30 7.203 -13.284 7.335 1.00 0.00 O
209
+ ATOM 208 CG1 VAL A 30 4.417 -11.068 8.542 1.00 0.00 C
210
+ ATOM 209 CG2 VAL A 30 5.769 -10.277 10.505 1.00 0.00 C
211
+ ATOM 210 N ARG A 31 5.047 -14.105 7.916 1.00 0.00 N
212
+ ATOM 211 CA ARG A 31 4.751 -15.055 6.849 1.00 0.00 C
213
+ ATOM 212 C ARG A 31 5.079 -14.462 5.483 1.00 0.00 C
214
+ ATOM 213 CB ARG A 31 3.281 -15.477 6.896 1.00 0.00 C
215
+ ATOM 214 O ARG A 31 4.682 -13.337 5.176 1.00 0.00 O
216
+ ATOM 215 CG ARG A 31 2.972 -16.516 7.963 1.00 0.00 C
217
+ ATOM 216 CD ARG A 31 1.532 -17.001 7.878 1.00 0.00 C
218
+ ATOM 217 NE ARG A 31 1.196 -17.887 8.989 1.00 0.00 N
219
+ ATOM 218 NH1 ARG A 31 -0.909 -18.417 8.199 1.00 0.00 N
220
+ ATOM 219 NH2 ARG A 31 -0.157 -19.321 10.167 1.00 0.00 N
221
+ ATOM 220 CZ ARG A 31 0.044 -18.540 9.116 1.00 0.00 C
222
+ ATOM 221 N HIS A 32 6.065 -15.083 4.790 1.00 0.00 N
223
+ ATOM 222 CA HIS A 32 6.419 -15.029 3.376 1.00 0.00 C
224
+ ATOM 223 C HIS A 32 7.151 -13.734 3.040 1.00 0.00 C
225
+ ATOM 224 CB HIS A 32 5.169 -15.167 2.505 1.00 0.00 C
226
+ ATOM 225 O HIS A 32 7.307 -13.391 1.866 1.00 0.00 O
227
+ ATOM 226 CG HIS A 32 4.430 -16.451 2.715 1.00 0.00 C
228
+ ATOM 227 CD2 HIS A 32 3.207 -16.696 3.241 1.00 0.00 C
229
+ ATOM 228 ND1 HIS A 32 4.954 -17.676 2.368 1.00 0.00 N
230
+ ATOM 229 CE1 HIS A 32 4.082 -18.623 2.670 1.00 0.00 C
231
+ ATOM 230 NE2 HIS A 32 3.014 -18.056 3.201 1.00 0.00 N
232
+ ATOM 231 N GLY A 33 7.618 -12.956 4.083 1.00 0.00 N
233
+ ATOM 232 CA GLY A 33 8.450 -11.817 3.729 1.00 0.00 C
234
+ ATOM 233 C GLY A 33 7.669 -10.683 3.093 1.00 0.00 C
235
+ ATOM 234 O GLY A 33 8.235 -9.861 2.370 1.00 0.00 O
236
+ ATOM 235 N GLY A 34 6.347 -10.754 3.119 1.00 0.00 N
237
+ ATOM 236 CA GLY A 34 5.497 -9.710 2.569 1.00 0.00 C
238
+ ATOM 237 C GLY A 34 5.344 -8.516 3.493 1.00 0.00 C
239
+ ATOM 238 O GLY A 34 5.814 -8.542 4.632 1.00 0.00 O
240
+ ATOM 239 N ILE A 35 4.750 -7.473 2.998 1.00 0.00 N
241
+ ATOM 240 CA ILE A 35 4.396 -6.280 3.757 1.00 0.00 C
242
+ ATOM 241 C ILE A 35 2.893 -6.269 4.031 1.00 0.00 C
243
+ ATOM 242 CB ILE A 35 4.814 -4.992 3.015 1.00 0.00 C
244
+ ATOM 243 O ILE A 35 2.086 -6.362 3.103 1.00 0.00 O
245
+ ATOM 244 CG1 ILE A 35 6.308 -5.034 2.671 1.00 0.00 C
246
+ ATOM 245 CG2 ILE A 35 4.480 -3.753 3.852 1.00 0.00 C
247
+ ATOM 246 CD1 ILE A 35 7.218 -5.172 3.884 1.00 0.00 C
248
+ ATOM 247 N TYR A 36 2.480 -6.145 5.280 1.00 0.00 N
249
+ ATOM 248 CA TYR A 36 1.077 -6.271 5.659 1.00 0.00 C
250
+ ATOM 249 C TYR A 36 0.611 -5.048 6.441 1.00 0.00 C
251
+ ATOM 250 CB TYR A 36 0.857 -7.537 6.492 1.00 0.00 C
252
+ ATOM 251 O TYR A 36 1.381 -4.462 7.206 1.00 0.00 O
253
+ ATOM 252 CG TYR A 36 1.170 -8.814 5.750 1.00 0.00 C
254
+ ATOM 253 CD1 TYR A 36 0.186 -9.476 5.018 1.00 0.00 C
255
+ ATOM 254 CD2 TYR A 36 2.448 -9.361 5.778 1.00 0.00 C
256
+ ATOM 255 CE1 TYR A 36 0.469 -10.654 4.333 1.00 0.00 C
257
+ ATOM 256 CE2 TYR A 36 2.742 -10.538 5.098 1.00 0.00 C
258
+ ATOM 257 OH TYR A 36 2.034 -12.342 3.704 1.00 0.00 O
259
+ ATOM 258 CZ TYR A 36 1.748 -11.176 4.379 1.00 0.00 C
260
+ ATOM 259 N VAL A 37 -0.641 -4.726 6.247 1.00 0.00 N
261
+ ATOM 260 CA VAL A 37 -1.256 -3.678 7.056 1.00 0.00 C
262
+ ATOM 261 C VAL A 37 -1.476 -4.187 8.479 1.00 0.00 C
263
+ ATOM 262 CB VAL A 37 -2.595 -3.203 6.447 1.00 0.00 C
264
+ ATOM 263 O VAL A 37 -2.196 -5.165 8.691 1.00 0.00 O
265
+ ATOM 264 CG1 VAL A 37 -3.224 -2.112 7.311 1.00 0.00 C
266
+ ATOM 265 CG2 VAL A 37 -2.383 -2.703 5.020 1.00 0.00 C
267
+ ATOM 266 N LYS A 38 -0.834 -3.518 9.448 1.00 0.00 N
268
+ ATOM 267 CA LYS A 38 -0.937 -3.885 10.857 1.00 0.00 C
269
+ ATOM 268 C LYS A 38 -2.077 -3.134 11.538 1.00 0.00 C
270
+ ATOM 269 CB LYS A 38 0.381 -3.608 11.582 1.00 0.00 C
271
+ ATOM 270 O LYS A 38 -2.767 -3.688 12.397 1.00 0.00 O
272
+ ATOM 271 CG LYS A 38 0.339 -3.900 13.075 1.00 0.00 C
273
+ ATOM 272 CD LYS A 38 1.634 -3.488 13.761 1.00 0.00 C
274
+ ATOM 273 CE LYS A 38 1.565 -3.704 15.267 1.00 0.00 C
275
+ ATOM 274 NZ LYS A 38 2.817 -3.262 15.949 1.00 0.00 N
276
+ ATOM 275 N ALA A 39 -2.312 -1.944 11.130 1.00 0.00 N
277
+ ATOM 276 CA ALA A 39 -3.340 -1.114 11.753 1.00 0.00 C
278
+ ATOM 277 C ALA A 39 -3.750 0.033 10.833 1.00 0.00 C
279
+ ATOM 278 CB ALA A 39 -2.847 -0.569 13.091 1.00 0.00 C
280
+ ATOM 279 O ALA A 39 -2.950 0.499 10.018 1.00 0.00 O
281
+ ATOM 280 N ILE A 40 -4.958 0.383 11.015 1.00 0.00 N
282
+ ATOM 281 CA ILE A 40 -5.490 1.589 10.389 1.00 0.00 C
283
+ ATOM 282 C ILE A 40 -5.554 2.718 11.415 1.00 0.00 C
284
+ ATOM 283 CB ILE A 40 -6.887 1.339 9.778 1.00 0.00 C
285
+ ATOM 284 O ILE A 40 -6.149 2.560 12.484 1.00 0.00 O
286
+ ATOM 285 CG1 ILE A 40 -6.860 0.105 8.870 1.00 0.00 C
287
+ ATOM 286 CG2 ILE A 40 -7.369 2.573 9.010 1.00 0.00 C
288
+ ATOM 287 CD1 ILE A 40 -5.942 0.244 7.663 1.00 0.00 C
289
+ ATOM 288 N ILE A 41 -4.968 3.787 11.116 1.00 0.00 N
290
+ ATOM 289 CA ILE A 41 -4.913 4.911 12.044 1.00 0.00 C
291
+ ATOM 290 C ILE A 41 -6.205 5.720 11.949 1.00 0.00 C
292
+ ATOM 291 CB ILE A 41 -3.692 5.815 11.767 1.00 0.00 C
293
+ ATOM 292 O ILE A 41 -6.597 6.151 10.862 1.00 0.00 O
294
+ ATOM 293 CG1 ILE A 41 -2.393 5.016 11.908 1.00 0.00 C
295
+ ATOM 294 CG2 ILE A 41 -3.695 7.029 12.701 1.00 0.00 C
296
+ ATOM 295 CD1 ILE A 41 -1.143 5.791 11.511 1.00 0.00 C
297
+ ATOM 296 N PRO A 42 -6.864 5.905 13.100 1.00 0.00 N
298
+ ATOM 297 CA PRO A 42 -8.122 6.656 13.067 1.00 0.00 C
299
+ ATOM 298 C PRO A 42 -7.967 8.041 12.447 1.00 0.00 C
300
+ ATOM 299 CB PRO A 42 -8.508 6.760 14.546 1.00 0.00 C
301
+ ATOM 300 O PRO A 42 -6.932 8.690 12.627 1.00 0.00 O
302
+ ATOM 301 CG PRO A 42 -7.832 5.599 15.200 1.00 0.00 C
303
+ ATOM 302 CD PRO A 42 -6.530 5.347 14.496 1.00 0.00 C
304
+ ATOM 303 N LYS A 43 -8.905 8.409 11.624 1.00 0.00 N
305
+ ATOM 304 CA LYS A 43 -9.041 9.723 11.004 1.00 0.00 C
306
+ ATOM 305 C LYS A 43 -8.005 9.921 9.902 1.00 0.00 C
307
+ ATOM 306 CB LYS A 43 -8.906 10.828 12.054 1.00 0.00 C
308
+ ATOM 307 O LYS A 43 -7.870 11.020 9.360 1.00 0.00 O
309
+ ATOM 308 CG LYS A 43 -9.993 10.808 13.117 1.00 0.00 C
310
+ ATOM 309 CD LYS A 43 -9.809 11.933 14.128 1.00 0.00 C
311
+ ATOM 310 CE LYS A 43 -10.851 11.867 15.237 1.00 0.00 C
312
+ ATOM 311 NZ LYS A 43 -10.617 12.911 16.278 1.00 0.00 N
313
+ ATOM 312 N GLY A 44 -7.288 8.899 9.633 1.00 0.00 N
314
+ ATOM 313 CA GLY A 44 -6.307 8.982 8.561 1.00 0.00 C
315
+ ATOM 314 C GLY A 44 -6.890 8.679 7.195 1.00 0.00 C
316
+ ATOM 315 O GLY A 44 -8.058 8.300 7.082 1.00 0.00 O
317
+ ATOM 316 N ALA A 45 -6.134 8.862 6.149 1.00 0.00 N
318
+ ATOM 317 CA ALA A 45 -6.547 8.689 4.759 1.00 0.00 C
319
+ ATOM 318 C ALA A 45 -7.112 7.292 4.523 1.00 0.00 C
320
+ ATOM 319 CB ALA A 45 -5.372 8.950 3.819 1.00 0.00 C
321
+ ATOM 320 O ALA A 45 -8.145 7.135 3.866 1.00 0.00 O
322
+ ATOM 321 N ALA A 46 -6.441 6.305 5.014 1.00 0.00 N
323
+ ATOM 322 CA ALA A 46 -6.887 4.932 4.793 1.00 0.00 C
324
+ ATOM 323 C ALA A 46 -8.254 4.690 5.429 1.00 0.00 C
325
+ ATOM 324 CB ALA A 46 -5.865 3.944 5.348 1.00 0.00 C
326
+ ATOM 325 O ALA A 46 -9.111 4.030 4.837 1.00 0.00 O
327
+ ATOM 326 N GLU A 47 -8.435 5.266 6.645 1.00 0.00 N
328
+ ATOM 327 CA GLU A 47 -9.739 5.112 7.284 1.00 0.00 C
329
+ ATOM 328 C GLU A 47 -10.830 5.826 6.490 1.00 0.00 C
330
+ ATOM 329 CB GLU A 47 -9.700 5.641 8.720 1.00 0.00 C
331
+ ATOM 330 O GLU A 47 -11.928 5.294 6.318 1.00 0.00 O
332
+ ATOM 331 CG GLU A 47 -10.983 5.395 9.500 1.00 0.00 C
333
+ ATOM 332 CD GLU A 47 -10.939 5.947 10.916 1.00 0.00 C
334
+ ATOM 333 OE1 GLU A 47 -10.684 7.161 11.086 1.00 0.00 O
335
+ ATOM 334 OE2 GLU A 47 -11.163 5.161 11.863 1.00 0.00 O
336
+ ATOM 335 N SER A 48 -10.503 6.976 5.985 1.00 0.00 N
337
+ ATOM 336 CA SER A 48 -11.467 7.741 5.201 1.00 0.00 C
338
+ ATOM 337 C SER A 48 -11.853 7.003 3.925 1.00 0.00 C
339
+ ATOM 338 CB SER A 48 -10.901 9.119 4.851 1.00 0.00 C
340
+ ATOM 339 O SER A 48 -13.012 7.039 3.506 1.00 0.00 O
341
+ ATOM 340 OG SER A 48 -10.741 9.908 6.018 1.00 0.00 O
342
+ ATOM 341 N ASP A 49 -10.958 6.294 3.364 1.00 0.00 N
343
+ ATOM 342 CA ASP A 49 -11.225 5.528 2.149 1.00 0.00 C
344
+ ATOM 343 C ASP A 49 -12.039 4.275 2.460 1.00 0.00 C
345
+ ATOM 344 CB ASP A 49 -9.916 5.147 1.456 1.00 0.00 C
346
+ ATOM 345 O ASP A 49 -12.954 3.921 1.712 1.00 0.00 O
347
+ ATOM 346 CG ASP A 49 -10.131 4.397 0.154 1.00 0.00 C
348
+ ATOM 347 OD1 ASP A 49 -10.102 3.146 0.158 1.00 0.00 O
349
+ ATOM 348 OD2 ASP A 49 -10.328 5.061 -0.887 1.00 0.00 O
350
+ ATOM 349 N GLY A 50 -11.577 3.560 3.479 1.00 0.00 N
351
+ ATOM 350 CA GLY A 50 -12.428 2.513 4.023 1.00 0.00 C
352
+ ATOM 351 C GLY A 50 -12.191 1.159 3.382 1.00 0.00 C
353
+ ATOM 352 O GLY A 50 -12.760 0.154 3.814 1.00 0.00 O
354
+ ATOM 353 N ARG A 51 -11.377 1.013 2.378 1.00 0.00 N
355
+ ATOM 354 CA ARG A 51 -11.236 -0.239 1.640 1.00 0.00 C
356
+ ATOM 355 C ARG A 51 -10.069 -1.061 2.173 1.00 0.00 C
357
+ ATOM 356 CB ARG A 51 -11.046 0.036 0.146 1.00 0.00 C
358
+ ATOM 357 O ARG A 51 -10.002 -2.272 1.952 1.00 0.00 O
359
+ ATOM 358 CG ARG A 51 -12.321 0.446 -0.572 1.00 0.00 C
360
+ ATOM 359 CD ARG A 51 -12.071 0.725 -2.048 1.00 0.00 C
361
+ ATOM 360 NE ARG A 51 -11.302 1.951 -2.242 1.00 0.00 N
362
+ ATOM 361 NH1 ARG A 51 -10.930 1.607 -4.495 1.00 0.00 N
363
+ ATOM 362 NH2 ARG A 51 -10.095 3.476 -3.463 1.00 0.00 N
364
+ ATOM 363 CZ ARG A 51 -10.778 2.342 -3.399 1.00 0.00 C
365
+ ATOM 364 N ILE A 52 -9.110 -0.421 2.834 1.00 0.00 N
366
+ ATOM 365 CA ILE A 52 -7.945 -1.098 3.394 1.00 0.00 C
367
+ ATOM 366 C ILE A 52 -8.265 -1.597 4.801 1.00 0.00 C
368
+ ATOM 367 CB ILE A 52 -6.712 -0.169 3.422 1.00 0.00 C
369
+ ATOM 368 O ILE A 52 -8.818 -0.858 5.618 1.00 0.00 O
370
+ ATOM 369 CG1 ILE A 52 -6.455 0.420 2.030 1.00 0.00 C
371
+ ATOM 370 CG2 ILE A 52 -5.480 -0.921 3.934 1.00 0.00 C
372
+ ATOM 371 CD1 ILE A 52 -5.322 1.436 1.987 1.00 0.00 C
373
+ ATOM 372 N HIS A 53 -7.927 -2.728 5.079 1.00 0.00 N
374
+ ATOM 373 CA HIS A 53 -8.177 -3.336 6.381 1.00 0.00 C
375
+ ATOM 374 C HIS A 53 -6.917 -3.993 6.933 1.00 0.00 C
376
+ ATOM 375 CB HIS A 53 -9.306 -4.364 6.284 1.00 0.00 C
377
+ ATOM 376 O HIS A 53 -6.008 -4.340 6.174 1.00 0.00 O
378
+ ATOM 377 CG HIS A 53 -10.626 -3.772 5.907 1.00 0.00 C
379
+ ATOM 378 CD2 HIS A 53 -11.453 -2.939 6.583 1.00 0.00 C
380
+ ATOM 379 ND1 HIS A 53 -11.238 -4.026 4.699 1.00 0.00 N
381
+ ATOM 380 CE1 HIS A 53 -12.387 -3.372 4.648 1.00 0.00 C
382
+ ATOM 381 NE2 HIS A 53 -12.541 -2.705 5.779 1.00 0.00 N
383
+ ATOM 382 N LYS A 54 -6.961 -4.194 8.215 1.00 0.00 N
384
+ ATOM 383 CA LYS A 54 -5.903 -4.959 8.867 1.00 0.00 C
385
+ ATOM 384 C LYS A 54 -5.754 -6.340 8.234 1.00 0.00 C
386
+ ATOM 385 CB LYS A 54 -6.183 -5.097 10.364 1.00 0.00 C
387
+ ATOM 386 O LYS A 54 -6.748 -7.030 7.995 1.00 0.00 O
388
+ ATOM 387 CG LYS A 54 -5.111 -5.861 11.127 1.00 0.00 C
389
+ ATOM 388 CD LYS A 54 -5.417 -5.913 12.618 1.00 0.00 C
390
+ ATOM 389 CE LYS A 54 -4.422 -6.793 13.364 1.00 0.00 C
391
+ ATOM 390 NZ LYS A 54 -4.699 -6.823 14.831 1.00 0.00 N
392
+ ATOM 391 N GLY A 55 -4.490 -6.720 7.937 1.00 0.00 N
393
+ ATOM 392 CA GLY A 55 -4.231 -8.032 7.366 1.00 0.00 C
394
+ ATOM 393 C GLY A 55 -4.034 -7.999 5.862 1.00 0.00 C
395
+ ATOM 394 O GLY A 55 -3.564 -8.974 5.271 1.00 0.00 O
396
+ ATOM 395 N ASP A 56 -4.483 -6.883 5.209 1.00 0.00 N
397
+ ATOM 396 CA ASP A 56 -4.239 -6.759 3.775 1.00 0.00 C
398
+ ATOM 397 C ASP A 56 -2.743 -6.705 3.475 1.00 0.00 C
399
+ ATOM 398 CB ASP A 56 -4.932 -5.513 3.218 1.00 0.00 C
400
+ ATOM 399 O ASP A 56 -1.968 -6.141 4.250 1.00 0.00 O
401
+ ATOM 400 CG ASP A 56 -6.445 -5.636 3.195 1.00 0.00 C
402
+ ATOM 401 OD1 ASP A 56 -6.968 -6.759 3.361 1.00 0.00 O
403
+ ATOM 402 OD2 ASP A 56 -7.121 -4.602 3.006 1.00 0.00 O
404
+ ATOM 403 N ARG A 57 -2.387 -7.299 2.404 1.00 0.00 N
405
+ ATOM 404 CA ARG A 57 -0.996 -7.263 1.961 1.00 0.00 C
406
+ ATOM 405 C ARG A 57 -0.762 -6.116 0.985 1.00 0.00 C
407
+ ATOM 406 CB ARG A 57 -0.606 -8.593 1.311 1.00 0.00 C
408
+ ATOM 407 O ARG A 57 -1.535 -5.925 0.045 1.00 0.00 O
409
+ ATOM 408 CG ARG A 57 0.885 -8.738 1.055 1.00 0.00 C
410
+ ATOM 409 CD ARG A 57 1.233 -10.120 0.518 1.00 0.00 C
411
+ ATOM 410 NE ARG A 57 2.656 -10.235 0.207 1.00 0.00 N
412
+ ATOM 411 NH1 ARG A 57 2.503 -12.367 -0.669 1.00 0.00 N
413
+ ATOM 412 NH2 ARG A 57 4.529 -11.298 -0.588 1.00 0.00 N
414
+ ATOM 413 CZ ARG A 57 3.226 -11.299 -0.349 1.00 0.00 C
415
+ ATOM 414 N VAL A 58 0.289 -5.308 1.217 1.00 0.00 N
416
+ ATOM 415 CA VAL A 58 0.693 -4.264 0.282 1.00 0.00 C
417
+ ATOM 416 C VAL A 58 1.655 -4.840 -0.755 1.00 0.00 C
418
+ ATOM 417 CB VAL A 58 1.349 -3.070 1.012 1.00 0.00 C
419
+ ATOM 418 O VAL A 58 2.780 -5.218 -0.422 1.00 0.00 O
420
+ ATOM 419 CG1 VAL A 58 1.572 -1.904 0.051 1.00 0.00 C
421
+ ATOM 420 CG2 VAL A 58 0.490 -2.633 2.198 1.00 0.00 C
422
+ ATOM 421 N LEU A 59 1.261 -4.908 -2.010 1.00 0.00 N
423
+ ATOM 422 CA LEU A 59 2.042 -5.539 -3.068 1.00 0.00 C
424
+ ATOM 423 C LEU A 59 2.913 -4.514 -3.786 1.00 0.00 C
425
+ ATOM 424 CB LEU A 59 1.120 -6.236 -4.071 1.00 0.00 C
426
+ ATOM 425 O LEU A 59 4.040 -4.819 -4.180 1.00 0.00 O
427
+ ATOM 426 CG LEU A 59 0.234 -7.353 -3.516 1.00 0.00 C
428
+ ATOM 427 CD1 LEU A 59 -0.703 -7.873 -4.601 1.00 0.00 C
429
+ ATOM 428 CD2 LEU A 59 1.088 -8.483 -2.952 1.00 0.00 C
430
+ ATOM 429 N ALA A 60 2.407 -3.326 -3.940 1.00 0.00 N
431
+ ATOM 430 CA ALA A 60 3.128 -2.304 -4.693 1.00 0.00 C
432
+ ATOM 431 C ALA A 60 2.688 -0.903 -4.278 1.00 0.00 C
433
+ ATOM 432 CB ALA A 60 2.919 -2.501 -6.193 1.00 0.00 C
434
+ ATOM 433 O ALA A 60 1.544 -0.701 -3.866 1.00 0.00 O
435
+ ATOM 434 N VAL A 61 3.619 0.023 -4.447 1.00 0.00 N
436
+ ATOM 435 CA VAL A 61 3.431 1.449 -4.198 1.00 0.00 C
437
+ ATOM 436 C VAL A 61 3.796 2.244 -5.450 1.00 0.00 C
438
+ ATOM 437 CB VAL A 61 4.272 1.931 -2.995 1.00 0.00 C
439
+ ATOM 438 O VAL A 61 4.935 2.189 -5.918 1.00 0.00 O
440
+ ATOM 439 CG1 VAL A 61 3.981 3.398 -2.686 1.00 0.00 C
441
+ ATOM 440 CG2 VAL A 61 4.002 1.059 -1.771 1.00 0.00 C
442
+ ATOM 441 N ASN A 62 2.814 2.884 -5.982 1.00 0.00 N
443
+ ATOM 442 CA ASN A 62 3.022 3.639 -7.213 1.00 0.00 C
444
+ ATOM 443 C ASN A 62 3.713 2.794 -8.280 1.00 0.00 C
445
+ ATOM 444 CB ASN A 62 3.832 4.908 -6.934 1.00 0.00 C
446
+ ATOM 445 O ASN A 62 4.646 3.258 -8.938 1.00 0.00 O
447
+ ATOM 446 CG ASN A 62 3.041 5.949 -6.167 1.00 0.00 C
448
+ ATOM 447 ND2 ASN A 62 3.742 6.801 -5.429 1.00 0.00 N
449
+ ATOM 448 OD1 ASN A 62 1.810 5.986 -6.236 1.00 0.00 O
450
+ ATOM 449 N GLY A 63 3.342 1.572 -8.365 1.00 0.00 N
451
+ ATOM 450 CA GLY A 63 3.850 0.696 -9.408 1.00 0.00 C
452
+ ATOM 451 C GLY A 63 5.130 -0.018 -9.016 1.00 0.00 C
453
+ ATOM 452 O GLY A 63 5.609 -0.888 -9.746 1.00 0.00 O
454
+ ATOM 453 N VAL A 64 5.724 0.414 -7.911 1.00 0.00 N
455
+ ATOM 454 CA VAL A 64 6.934 -0.247 -7.431 1.00 0.00 C
456
+ ATOM 455 C VAL A 64 6.559 -1.438 -6.552 1.00 0.00 C
457
+ ATOM 456 CB VAL A 64 7.841 0.729 -6.648 1.00 0.00 C
458
+ ATOM 457 O VAL A 64 5.905 -1.274 -5.519 1.00 0.00 O
459
+ ATOM 458 CG1 VAL A 64 9.089 0.013 -6.135 1.00 0.00 C
460
+ ATOM 459 CG2 VAL A 64 8.227 1.918 -7.525 1.00 0.00 C
461
+ ATOM 460 N SER A 65 7.008 -2.563 -6.969 1.00 0.00 N
462
+ ATOM 461 CA SER A 65 6.731 -3.785 -6.222 1.00 0.00 C
463
+ ATOM 462 C SER A 65 7.466 -3.796 -4.886 1.00 0.00 C
464
+ ATOM 463 CB SER A 65 7.125 -5.015 -7.041 1.00 0.00 C
465
+ ATOM 464 O SER A 65 8.636 -3.415 -4.813 1.00 0.00 O
466
+ ATOM 465 OG SER A 65 6.976 -6.198 -6.274 1.00 0.00 O
467
+ ATOM 466 N LEU A 66 6.772 -4.296 -3.840 1.00 0.00 N
468
+ ATOM 467 CA LEU A 66 7.395 -4.432 -2.528 1.00 0.00 C
469
+ ATOM 468 C LEU A 66 7.853 -5.867 -2.290 1.00 0.00 C
470
+ ATOM 469 CB LEU A 66 6.421 -4.006 -1.426 1.00 0.00 C
471
+ ATOM 470 O LEU A 66 8.286 -6.210 -1.187 1.00 0.00 O
472
+ ATOM 471 CG LEU A 66 6.038 -2.525 -1.396 1.00 0.00 C
473
+ ATOM 472 CD1 LEU A 66 5.128 -2.238 -0.206 1.00 0.00 C
474
+ ATOM 473 CD2 LEU A 66 7.285 -1.650 -1.346 1.00 0.00 C
475
+ ATOM 474 N GLU A 67 7.658 -6.705 -3.318 1.00 0.00 N
476
+ ATOM 475 CA GLU A 67 8.191 -8.060 -3.210 1.00 0.00 C
477
+ ATOM 476 C GLU A 67 9.700 -8.043 -2.984 1.00 0.00 C
478
+ ATOM 477 CB GLU A 67 7.857 -8.872 -4.463 1.00 0.00 C
479
+ ATOM 478 O GLU A 67 10.431 -7.344 -3.688 1.00 0.00 O
480
+ ATOM 479 CG GLU A 67 8.225 -10.344 -4.359 1.00 0.00 C
481
+ ATOM 480 CD GLU A 67 7.742 -11.171 -5.540 1.00 0.00 C
482
+ ATOM 481 OE1 GLU A 67 7.177 -10.590 -6.496 1.00 0.00 O
483
+ ATOM 482 OE2 GLU A 67 7.928 -12.407 -5.510 1.00 0.00 O
484
+ ATOM 483 N GLY A 68 10.102 -8.694 -1.899 1.00 0.00 N
485
+ ATOM 484 CA GLY A 68 11.517 -8.801 -1.577 1.00 0.00 C
486
+ ATOM 485 C GLY A 68 12.031 -7.633 -0.755 1.00 0.00 C
487
+ ATOM 486 O GLY A 68 13.220 -7.570 -0.434 1.00 0.00 O
488
+ ATOM 487 N ALA A 69 11.205 -6.729 -0.451 1.00 0.00 N
489
+ ATOM 488 CA ALA A 69 11.626 -5.557 0.314 1.00 0.00 C
490
+ ATOM 489 C ALA A 69 11.866 -5.916 1.777 1.00 0.00 C
491
+ ATOM 490 CB ALA A 69 10.583 -4.448 0.205 1.00 0.00 C
492
+ ATOM 491 O ALA A 69 11.187 -6.784 2.331 1.00 0.00 O
493
+ ATOM 492 N THR A 70 12.844 -5.326 2.390 1.00 0.00 N
494
+ ATOM 493 CA THR A 70 12.942 -5.332 3.846 1.00 0.00 C
495
+ ATOM 494 C THR A 70 11.889 -4.413 4.461 1.00 0.00 C
496
+ ATOM 495 CB THR A 70 14.343 -4.899 4.314 1.00 0.00 C
497
+ ATOM 496 O THR A 70 11.272 -3.609 3.759 1.00 0.00 O
498
+ ATOM 497 CG2 THR A 70 15.431 -5.713 3.621 1.00 0.00 C
499
+ ATOM 498 OG1 THR A 70 14.534 -3.511 4.011 1.00 0.00 O
500
+ ATOM 499 N HIS A 71 11.747 -4.597 5.744 1.00 0.00 N
501
+ ATOM 500 CA HIS A 71 10.816 -3.700 6.420 1.00 0.00 C
502
+ ATOM 501 C HIS A 71 11.191 -2.241 6.187 1.00 0.00 C
503
+ ATOM 502 CB HIS A 71 10.777 -4.000 7.920 1.00 0.00 C
504
+ ATOM 503 O HIS A 71 10.339 -1.426 5.829 1.00 0.00 O
505
+ ATOM 504 CG HIS A 71 9.812 -3.145 8.677 1.00 0.00 C
506
+ ATOM 505 CD2 HIS A 71 10.018 -2.129 9.548 1.00 0.00 C
507
+ ATOM 506 ND1 HIS A 71 8.446 -3.298 8.579 1.00 0.00 N
508
+ ATOM 507 CE1 HIS A 71 7.852 -2.410 9.359 1.00 0.00 C
509
+ ATOM 508 NE2 HIS A 71 8.784 -1.689 9.958 1.00 0.00 N
510
+ ATOM 509 N LYS A 72 12.472 -1.932 6.398 1.00 0.00 N
511
+ ATOM 510 CA LYS A 72 12.949 -0.560 6.243 1.00 0.00 C
512
+ ATOM 511 C LYS A 72 12.686 -0.043 4.833 1.00 0.00 C
513
+ ATOM 512 CB LYS A 72 14.441 -0.471 6.566 1.00 0.00 C
514
+ ATOM 513 O LYS A 72 12.239 1.092 4.654 1.00 0.00 O
515
+ ATOM 514 CG LYS A 72 15.009 0.938 6.479 1.00 0.00 C
516
+ ATOM 515 CD LYS A 72 16.480 0.972 6.873 1.00 0.00 C
517
+ ATOM 516 CE LYS A 72 17.080 2.358 6.678 1.00 0.00 C
518
+ ATOM 517 NZ LYS A 72 18.532 2.389 7.029 1.00 0.00 N
519
+ ATOM 518 N GLN A 73 12.941 -0.884 3.821 1.00 0.00 N
520
+ ATOM 519 CA GLN A 73 12.708 -0.483 2.438 1.00 0.00 C
521
+ ATOM 520 C GLN A 73 11.229 -0.193 2.191 1.00 0.00 C
522
+ ATOM 521 CB GLN A 73 13.199 -1.565 1.475 1.00 0.00 C
523
+ ATOM 522 O GLN A 73 10.887 0.776 1.512 1.00 0.00 O
524
+ ATOM 523 CG GLN A 73 14.715 -1.650 1.367 1.00 0.00 C
525
+ ATOM 524 CD GLN A 73 15.183 -2.895 0.636 1.00 0.00 C
526
+ ATOM 525 NE2 GLN A 73 16.399 -2.848 0.104 1.00 0.00 N
527
+ ATOM 526 OE1 GLN A 73 14.457 -3.890 0.551 1.00 0.00 O
528
+ ATOM 527 N ALA A 74 10.396 -1.002 2.746 1.00 0.00 N
529
+ ATOM 528 CA ALA A 74 8.960 -0.816 2.561 1.00 0.00 C
530
+ ATOM 529 C ALA A 74 8.489 0.489 3.196 1.00 0.00 C
531
+ ATOM 530 CB ALA A 74 8.191 -1.997 3.148 1.00 0.00 C
532
+ ATOM 531 O ALA A 74 7.781 1.275 2.564 1.00 0.00 O
533
+ ATOM 532 N VAL A 75 8.898 0.756 4.442 1.00 0.00 N
534
+ ATOM 533 CA VAL A 75 8.488 1.956 5.163 1.00 0.00 C
535
+ ATOM 534 C VAL A 75 8.991 3.198 4.430 1.00 0.00 C
536
+ ATOM 535 CB VAL A 75 9.007 1.950 6.618 1.00 0.00 C
537
+ ATOM 536 O VAL A 75 8.251 4.170 4.262 1.00 0.00 O
538
+ ATOM 537 CG1 VAL A 75 8.859 3.333 7.251 1.00 0.00 C
539
+ ATOM 538 CG2 VAL A 75 8.267 0.899 7.443 1.00 0.00 C
540
+ ATOM 539 N GLU A 76 10.220 3.148 3.942 1.00 0.00 N
541
+ ATOM 540 CA GLU A 76 10.780 4.288 3.220 1.00 0.00 C
542
+ ATOM 541 C GLU A 76 10.025 4.540 1.918 1.00 0.00 C
543
+ ATOM 542 CB GLU A 76 12.266 4.063 2.932 1.00 0.00 C
544
+ ATOM 543 O GLU A 76 9.754 5.689 1.564 1.00 0.00 O
545
+ ATOM 544 CG GLU A 76 13.158 4.197 4.158 1.00 0.00 C
546
+ ATOM 545 CD GLU A 76 14.609 3.834 3.887 1.00 0.00 C
547
+ ATOM 546 OE1 GLU A 76 14.909 3.309 2.791 1.00 0.00 O
548
+ ATOM 547 OE2 GLU A 76 15.453 4.078 4.778 1.00 0.00 O
549
+ ATOM 548 N THR A 77 9.670 3.443 1.262 1.00 0.00 N
550
+ ATOM 549 CA THR A 77 8.924 3.590 0.018 1.00 0.00 C
551
+ ATOM 550 C THR A 77 7.557 4.219 0.277 1.00 0.00 C
552
+ ATOM 551 CB THR A 77 8.741 2.234 -0.688 1.00 0.00 C
553
+ ATOM 552 O THR A 77 7.131 5.114 -0.456 1.00 0.00 O
554
+ ATOM 553 CG2 THR A 77 7.966 2.392 -1.991 1.00 0.00 C
555
+ ATOM 554 OG1 THR A 77 10.029 1.675 -0.976 1.00 0.00 O
556
+ ATOM 555 N LEU A 78 6.888 3.824 1.301 1.00 0.00 N
557
+ ATOM 556 CA LEU A 78 5.566 4.341 1.640 1.00 0.00 C
558
+ ATOM 557 C LEU A 78 5.654 5.788 2.113 1.00 0.00 C
559
+ ATOM 558 CB LEU A 78 4.914 3.477 2.721 1.00 0.00 C
560
+ ATOM 559 O LEU A 78 4.789 6.605 1.791 1.00 0.00 O
561
+ ATOM 560 CG LEU A 78 4.417 2.099 2.279 1.00 0.00 C
562
+ ATOM 561 CD1 LEU A 78 4.131 1.225 3.496 1.00 0.00 C
563
+ ATOM 562 CD2 LEU A 78 3.175 2.231 1.405 1.00 0.00 C
564
+ ATOM 563 N ARG A 79 6.672 6.141 2.809 1.00 0.00 N
565
+ ATOM 564 CA ARG A 79 6.816 7.477 3.377 1.00 0.00 C
566
+ ATOM 565 C ARG A 79 7.245 8.482 2.313 1.00 0.00 C
567
+ ATOM 566 CB ARG A 79 7.827 7.467 4.526 1.00 0.00 C
568
+ ATOM 567 O ARG A 79 6.847 9.647 2.356 1.00 0.00 O
569
+ ATOM 568 CG ARG A 79 7.292 6.855 5.810 1.00 0.00 C
570
+ ATOM 569 CD ARG A 79 8.334 6.877 6.921 1.00 0.00 C
571
+ ATOM 570 NE ARG A 79 7.754 6.515 8.212 1.00 0.00 N
572
+ ATOM 571 NH1 ARG A 79 9.783 6.256 9.285 1.00 0.00 N
573
+ ATOM 572 NH2 ARG A 79 7.826 5.912 10.427 1.00 0.00 N
574
+ ATOM 573 CZ ARG A 79 8.456 6.229 9.304 1.00 0.00 C
575
+ ATOM 574 N ASN A 80 8.047 8.000 1.432 1.00 0.00 N
576
+ ATOM 575 CA ASN A 80 8.660 8.927 0.487 1.00 0.00 C
577
+ ATOM 576 C ASN A 80 7.810 9.092 -0.770 1.00 0.00 C
578
+ ATOM 577 CB ASN A 80 10.070 8.461 0.117 1.00 0.00 C
579
+ ATOM 578 O ASN A 80 8.288 9.602 -1.785 1.00 0.00 O
580
+ ATOM 579 CG ASN A 80 11.059 8.631 1.253 1.00 0.00 C
581
+ ATOM 580 ND2 ASN A 80 12.074 7.775 1.290 1.00 0.00 N
582
+ ATOM 581 OD1 ASN A 80 10.912 9.525 2.092 1.00 0.00 O
583
+ ATOM 582 N THR A 81 6.469 8.837 -0.642 1.00 0.00 N
584
+ ATOM 583 CA THR A 81 5.534 9.075 -1.735 1.00 0.00 C
585
+ ATOM 584 C THR A 81 5.044 10.520 -1.724 1.00 0.00 C
586
+ ATOM 585 CB THR A 81 4.328 8.120 -1.657 1.00 0.00 C
587
+ ATOM 586 O THR A 81 5.215 11.231 -0.731 1.00 0.00 O
588
+ ATOM 587 CG2 THR A 81 4.760 6.670 -1.854 1.00 0.00 C
589
+ ATOM 588 OG1 THR A 81 3.706 8.251 -0.372 1.00 0.00 O
590
+ ATOM 589 N GLY A 82 4.537 10.917 -2.945 1.00 0.00 N
591
+ ATOM 590 CA GLY A 82 3.892 12.218 -3.018 1.00 0.00 C
592
+ ATOM 591 C GLY A 82 2.554 12.261 -2.304 1.00 0.00 C
593
+ ATOM 592 O GLY A 82 2.249 11.384 -1.492 1.00 0.00 O
594
+ ATOM 593 N GLN A 83 1.814 13.289 -2.591 1.00 0.00 N
595
+ ATOM 594 CA GLN A 83 0.546 13.527 -1.909 1.00 0.00 C
596
+ ATOM 595 C GLN A 83 -0.470 12.438 -2.242 1.00 0.00 C
597
+ ATOM 596 CB GLN A 83 -0.015 14.900 -2.281 1.00 0.00 C
598
+ ATOM 597 O GLN A 83 -1.256 12.032 -1.384 1.00 0.00 O
599
+ ATOM 598 CG GLN A 83 0.724 16.062 -1.633 1.00 0.00 C
600
+ ATOM 599 CD GLN A 83 0.672 16.019 -0.117 1.00 0.00 C
601
+ ATOM 600 NE2 GLN A 83 1.733 16.494 0.527 1.00 0.00 N
602
+ ATOM 601 OE1 GLN A 83 -0.313 15.562 0.471 1.00 0.00 O
603
+ ATOM 602 N VAL A 84 -0.326 11.976 -3.380 1.00 0.00 N
604
+ ATOM 603 CA VAL A 84 -1.237 10.924 -3.817 1.00 0.00 C
605
+ ATOM 604 C VAL A 84 -0.458 9.631 -4.053 1.00 0.00 C
606
+ ATOM 605 CB VAL A 84 -1.999 11.328 -5.099 1.00 0.00 C
607
+ ATOM 606 O VAL A 84 0.573 9.636 -4.729 1.00 0.00 O
608
+ ATOM 607 CG1 VAL A 84 -2.911 10.195 -5.566 1.00 0.00 C
609
+ ATOM 608 CG2 VAL A 84 -2.805 12.603 -4.859 1.00 0.00 C
610
+ ATOM 609 N VAL A 85 -0.965 8.622 -3.513 1.00 0.00 N
611
+ ATOM 610 CA VAL A 85 -0.283 7.334 -3.582 1.00 0.00 C
612
+ ATOM 611 C VAL A 85 -1.219 6.282 -4.172 1.00 0.00 C
613
+ ATOM 612 CB VAL A 85 0.219 6.882 -2.192 1.00 0.00 C
614
+ ATOM 613 O VAL A 85 -2.389 6.199 -3.788 1.00 0.00 O
615
+ ATOM 614 CG1 VAL A 85 1.014 5.582 -2.301 1.00 0.00 C
616
+ ATOM 615 CG2 VAL A 85 1.066 7.978 -1.549 1.00 0.00 C
617
+ ATOM 616 N HIS A 86 -0.696 5.515 -5.096 1.00 0.00 N
618
+ ATOM 617 CA HIS A 86 -1.396 4.355 -5.637 1.00 0.00 C
619
+ ATOM 618 C HIS A 86 -0.876 3.061 -5.022 1.00 0.00 C
620
+ ATOM 619 CB HIS A 86 -1.255 4.307 -7.160 1.00 0.00 C
621
+ ATOM 620 O HIS A 86 0.291 2.706 -5.204 1.00 0.00 O
622
+ ATOM 621 CG HIS A 86 -2.012 5.385 -7.868 1.00 0.00 C
623
+ ATOM 622 CD2 HIS A 86 -2.602 6.509 -7.400 1.00 0.00 C
624
+ ATOM 623 ND1 HIS A 86 -2.231 5.370 -9.228 1.00 0.00 N
625
+ ATOM 624 CE1 HIS A 86 -2.926 6.443 -9.568 1.00 0.00 C
626
+ ATOM 625 NE2 HIS A 86 -3.163 7.151 -8.477 1.00 0.00 N
627
+ ATOM 626 N LEU A 87 -1.757 2.396 -4.319 1.00 0.00 N
628
+ ATOM 627 CA LEU A 87 -1.396 1.135 -3.681 1.00 0.00 C
629
+ ATOM 628 C LEU A 87 -2.048 -0.042 -4.396 1.00 0.00 C
630
+ ATOM 629 CB LEU A 87 -1.808 1.144 -2.206 1.00 0.00 C
631
+ ATOM 630 O LEU A 87 -3.234 0.008 -4.731 1.00 0.00 O
632
+ ATOM 631 CG LEU A 87 -1.225 2.266 -1.346 1.00 0.00 C
633
+ ATOM 632 CD1 LEU A 87 -1.764 2.177 0.079 1.00 0.00 C
634
+ ATOM 633 CD2 LEU A 87 0.298 2.208 -1.351 1.00 0.00 C
635
+ ATOM 634 N LEU A 88 -1.313 -1.030 -4.672 1.00 0.00 N
636
+ ATOM 635 CA LEU A 88 -1.830 -2.349 -5.019 1.00 0.00 C
637
+ ATOM 636 C LEU A 88 -1.818 -3.275 -3.807 1.00 0.00 C
638
+ ATOM 637 CB LEU A 88 -1.007 -2.966 -6.154 1.00 0.00 C
639
+ ATOM 638 O LEU A 88 -0.762 -3.528 -3.224 1.00 0.00 O
640
+ ATOM 639 CG LEU A 88 -1.422 -4.365 -6.610 1.00 0.00 C
641
+ ATOM 640 CD1 LEU A 88 -2.834 -4.337 -7.188 1.00 0.00 C
642
+ ATOM 641 CD2 LEU A 88 -0.432 -4.911 -7.633 1.00 0.00 C
643
+ ATOM 642 N LEU A 89 -3.034 -3.789 -3.453 1.00 0.00 N
644
+ ATOM 643 CA LEU A 89 -3.168 -4.592 -2.243 1.00 0.00 C
645
+ ATOM 644 C LEU A 89 -3.784 -5.951 -2.559 1.00 0.00 C
646
+ ATOM 645 CB LEU A 89 -4.024 -3.861 -1.205 1.00 0.00 C
647
+ ATOM 646 O LEU A 89 -4.441 -6.116 -3.589 1.00 0.00 O
648
+ ATOM 647 CG LEU A 89 -3.467 -2.538 -0.678 1.00 0.00 C
649
+ ATOM 648 CD1 LEU A 89 -4.189 -1.362 -1.329 1.00 0.00 C
650
+ ATOM 649 CD2 LEU A 89 -3.589 -2.472 0.841 1.00 0.00 C
651
+ ATOM 650 N GLU A 90 -3.568 -6.848 -1.698 1.00 0.00 N
652
+ ATOM 651 CA GLU A 90 -4.209 -8.160 -1.677 1.00 0.00 C
653
+ ATOM 652 C GLU A 90 -4.985 -8.375 -0.380 1.00 0.00 C
654
+ ATOM 653 CB GLU A 90 -3.170 -9.269 -1.858 1.00 0.00 C
655
+ ATOM 654 O GLU A 90 -4.428 -8.238 0.711 1.00 0.00 O
656
+ ATOM 655 CG GLU A 90 -3.766 -10.668 -1.911 1.00 0.00 C
657
+ ATOM 656 CD GLU A 90 -2.718 -11.765 -1.999 1.00 0.00 C
658
+ ATOM 657 OE1 GLU A 90 -2.376 -12.189 -3.127 1.00 0.00 O
659
+ ATOM 658 OE2 GLU A 90 -2.233 -12.205 -0.932 1.00 0.00 O
660
+ ATOM 659 N LYS A 91 -6.221 -8.660 -0.592 1.00 0.00 N
661
+ ATOM 660 CA LYS A 91 -7.100 -8.864 0.556 1.00 0.00 C
662
+ ATOM 661 C LYS A 91 -6.586 -9.990 1.449 1.00 0.00 C
663
+ ATOM 662 CB LYS A 91 -8.525 -9.172 0.093 1.00 0.00 C
664
+ ATOM 663 O LYS A 91 -6.219 -11.060 0.957 1.00 0.00 O
665
+ ATOM 664 CG LYS A 91 -9.560 -9.126 1.208 1.00 0.00 C
666
+ ATOM 665 CD LYS A 91 -9.789 -7.704 1.701 1.00 0.00 C
667
+ ATOM 666 CE LYS A 91 -10.845 -7.654 2.798 1.00 0.00 C
668
+ ATOM 667 NZ LYS A 91 -10.800 -6.365 3.552 1.00 0.00 N
669
+ ATOM 668 N GLY A 92 -6.443 -9.594 2.795 1.00 0.00 N
670
+ ATOM 669 CA GLY A 92 -6.016 -10.584 3.772 1.00 0.00 C
671
+ ATOM 670 C GLY A 92 -7.155 -11.441 4.291 1.00 0.00 C
672
+ ATOM 671 O GLY A 92 -8.314 -11.233 3.922 1.00 0.00 O
673
+ ATOM 672 N GLN A 93 -6.747 -12.544 4.922 1.00 0.00 N
674
+ ATOM 673 CA GLN A 93 -7.730 -13.383 5.600 1.00 0.00 C
675
+ ATOM 674 C GLN A 93 -8.129 -12.785 6.946 1.00 0.00 C
676
+ ATOM 675 CB GLN A 93 -7.184 -14.799 5.795 1.00 0.00 C
677
+ ATOM 676 O GLN A 93 -7.299 -12.195 7.639 1.00 0.00 O
678
+ ATOM 677 CG GLN A 93 -7.192 -15.642 4.527 1.00 0.00 C
679
+ ATOM 678 CD GLN A 93 -6.815 -17.089 4.782 1.00 0.00 C
680
+ ATOM 679 NE2 GLN A 93 -6.786 -17.889 3.722 1.00 0.00 N
681
+ ATOM 680 OE1 GLN A 93 -6.552 -17.484 5.923 1.00 0.00 O
682
+ ATOM 681 N VAL A 94 -9.247 -12.375 7.259 1.00 0.00 N
683
+ ATOM 682 CA VAL A 94 -9.725 -11.994 8.583 1.00 0.00 C
684
+ ATOM 683 C VAL A 94 -9.385 -13.090 9.591 1.00 0.00 C
685
+ ATOM 684 CB VAL A 94 -11.247 -11.725 8.582 1.00 0.00 C
686
+ ATOM 685 O VAL A 94 -9.601 -14.275 9.325 1.00 0.00 O
687
+ ATOM 686 CG1 VAL A 94 -11.702 -11.192 9.939 1.00 0.00 C
688
+ ATOM 687 CG2 VAL A 94 -11.613 -10.744 7.469 1.00 0.00 C
689
+ ATOM 688 N PRO A 95 -8.447 -12.695 10.610 1.00 0.00 N
690
+ ATOM 689 CA PRO A 95 -8.267 -13.753 11.607 1.00 0.00 C
691
+ ATOM 690 C PRO A 95 -9.586 -14.213 12.225 1.00 0.00 C
692
+ ATOM 691 CB PRO A 95 -7.371 -13.096 12.659 1.00 0.00 C
693
+ ATOM 692 O PRO A 95 -10.543 -13.438 12.292 1.00 0.00 O
694
+ ATOM 693 CG PRO A 95 -7.080 -11.734 12.118 1.00 0.00 C
695
+ ATOM 694 CD PRO A 95 -7.921 -11.519 10.893 1.00 0.00 C
696
+ ATOM 695 OXT PRO A 95 -9.048 -15.279 12.426 1.00 0.00 O
697
+ TER 696 PRO A 95
698
+ END
1vj6/1vj6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1w51/1w51_ligand.mol2 ADDED
@@ -0,0 +1,180 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1w51_ligand
7
+ 81 83 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 72.3560 46.9920 3.5200 C.3 1 L01 -0.0634
14
+ 2 C2 73.5900 46.1720 3.1170 C.3 1 L01 -0.0354
15
+ 3 C3 73.8500 44.9180 3.9660 C.3 1 L01 0.0331
16
+ 4 N4 73.1400 44.9030 5.2580 N.am 1 L01 -0.2723
17
+ 5 C5 73.6150 45.7090 6.3930 C.3 1 L01 0.0331
18
+ 6 C6 74.8110 44.9960 7.0480 C.3 1 L01 -0.0354
19
+ 7 C7 74.3920 44.4000 8.3940 C.3 1 L01 -0.0634
20
+ 8 C8 72.0920 44.0820 5.3510 C.2 1 L01 0.2085
21
+ 9 O9 72.0000 43.2020 4.5120 O.2 1 L01 -0.3844
22
+ 10 C10 71.0710 44.1850 6.4150 C.ar 1 L01 0.0556
23
+ 11 C11 70.7120 43.0090 7.0590 C.ar 1 L01 -0.0378
24
+ 12 C12 69.7650 43.0180 8.0580 C.ar 1 L01 -0.0507
25
+ 13 C13 69.1430 44.1900 8.4100 C.ar 1 L01 -0.0378
26
+ 14 C14 69.4930 45.3780 7.7700 C.ar 1 L01 0.0554
27
+ 15 C15 70.4440 45.3830 6.7560 C.ar 1 L01 -0.0220
28
+ 16 C16 68.8040 46.5900 8.1880 C.2 1 L01 0.2065
29
+ 17 O17 68.4820 46.7120 9.3610 O.2 1 L01 -0.3846
30
+ 18 N18 68.5230 47.5140 7.2450 N.am 1 L01 -0.2784
31
+ 19 C19 68.0950 48.8620 7.5410 C.3 1 L01 0.0818
32
+ 20 C21 68.9470 49.8150 6.7290 C.3 1 L01 0.0065
33
+ 21 C22 70.4250 49.6920 7.0380 C.ar 1 L01 -0.0408
34
+ 22 C23 70.9080 49.8850 8.3150 C.ar 1 L01 -0.0603
35
+ 23 C24 72.2740 49.8120 8.5500 C.ar 1 L01 -0.0686
36
+ 24 C25 73.1720 49.5390 7.5460 C.ar 1 L01 -0.0687
37
+ 25 C26 72.7020 49.3430 6.2760 C.ar 1 L01 -0.0686
38
+ 26 C27 71.3350 49.4410 6.0270 C.ar 1 L01 -0.0603
39
+ 27 C28 66.6480 48.9840 7.1130 C.3 1 L01 0.1192
40
+ 28 O30 66.2790 50.3180 7.4100 O.3 1 L01 -0.3841
41
+ 29 C31 65.7770 47.9490 7.8560 C.3 1 L01 -0.0033
42
+ 30 N32 64.3220 48.1080 7.6170 N.4 1 L01 0.2408
43
+ 31 C35 63.4920 47.7250 8.7910 C.3 1 L01 -0.0023
44
+ 32 C36 63.4630 48.7380 9.9420 C.ar 1 L01 -0.0075
45
+ 33 C37 63.6040 48.3050 11.2600 C.ar 1 L01 -0.0664
46
+ 34 C38 63.5950 49.2070 12.3280 C.ar 1 L01 -0.0770
47
+ 35 C39 63.4300 50.5760 12.1090 C.ar 1 L01 -0.0401
48
+ 36 C40 63.2720 51.0350 10.7950 C.ar 1 L01 0.0842
49
+ 37 O41 63.0860 52.3420 10.4320 O.3 1 L01 -0.3230
50
+ 38 C42 63.1810 53.2840 11.5090 C.3 1 L01 0.0592
51
+ 39 C43 63.2940 50.1070 9.7430 C.ar 1 L01 -0.0272
52
+ 40 H1 72.2607 47.8623 2.8541 H 1 L01 0.0230
53
+ 41 H2 72.4674 47.3357 4.5589 H 1 L01 0.0230
54
+ 42 H3 71.4558 46.3655 3.4356 H 1 L01 0.0230
55
+ 43 H4 74.4722 46.8244 3.1953 H 1 L01 0.0282
56
+ 44 H5 73.4605 45.8541 2.0719 H 1 L01 0.0282
57
+ 45 H6 74.9299 44.8546 4.1655 H 1 L01 0.0522
58
+ 46 H7 73.5317 44.0381 3.3877 H 1 L01 0.0522
59
+ 47 H8 72.8054 45.8229 7.1289 H 1 L01 0.0522
60
+ 48 H9 73.9278 46.7011 6.0355 H 1 L01 0.0522
61
+ 49 H10 75.6239 45.7197 7.2074 H 1 L01 0.0282
62
+ 50 H11 75.1618 44.1903 6.3863 H 1 L01 0.0282
63
+ 51 H12 75.2528 43.8928 8.8543 H 1 L01 0.0230
64
+ 52 H13 73.5800 43.6747 8.2370 H 1 L01 0.0230
65
+ 53 H14 74.0421 45.2041 9.0581 H 1 L01 0.0230
66
+ 54 H15 71.1817 42.0749 6.7726 H 1 L01 0.0703
67
+ 55 H16 69.5096 42.0965 8.5685 H 1 L01 0.0640
68
+ 56 H17 68.3826 44.1917 9.1826 H 1 L01 0.0703
69
+ 57 H18 70.6939 46.3025 6.2392 H 1 L01 0.0723
70
+ 58 H19 68.6165 47.2501 6.2850 H 1 L01 0.1851
71
+ 59 H20 68.1979 49.0771 8.6148 H 1 L01 0.0606
72
+ 60 H21 68.6272 50.8447 6.9469 H 1 L01 0.0449
73
+ 61 H22 68.7926 49.6013 5.6611 H 1 L01 0.0449
74
+ 62 H23 70.2248 50.0925 9.1307 H 1 L01 0.0557
75
+ 63 H24 72.6438 49.9752 9.5558 H 1 L01 0.0599
76
+ 64 H25 74.2337 49.4800 7.7565 H 1 L01 0.0559
77
+ 65 H26 73.3886 49.1131 5.4693 H 1 L01 0.0599
78
+ 66 H27 70.9742 49.3171 5.0123 H 1 L01 0.0557
79
+ 67 H28 66.5580 48.8076 6.0310 H 1 L01 0.0672
80
+ 68 H29 66.8368 50.9151 6.9254 H 1 L01 0.2101
81
+ 69 H30 65.9640 48.0496 8.9353 H 1 L01 0.0840
82
+ 70 H31 66.0748 46.9434 7.5244 H 1 L01 0.0840
83
+ 71 H32 64.0599 47.5273 6.8358 H 1 L01 0.2029
84
+ 72 H33 64.1371 49.0737 7.3949 H 1 L01 0.2029
85
+ 73 H34 63.8824 46.7755 9.1859 H 1 L01 0.0978
86
+ 74 H35 62.4590 47.5800 8.4420 H 1 L01 0.0978
87
+ 75 H36 63.7231 47.2464 11.4607 H 1 L01 0.0466
88
+ 76 H37 63.7178 48.8385 13.3400 H 1 L01 0.0572
89
+ 77 H38 63.4243 51.2711 12.9408 H 1 L01 0.0486
90
+ 78 H39 63.0184 54.3008 11.1221 H 1 L01 0.0577
91
+ 79 H40 64.1802 53.2205 11.9647 H 1 L01 0.0577
92
+ 80 H41 62.4173 53.0534 12.2663 H 1 L01 0.0577
93
+ 81 H42 63.1741 50.4714 8.7292 H 1 L01 0.0480
94
+ @<TRIPOS>BOND
95
+ 1 1 2 1
96
+ 2 2 3 1
97
+ 3 3 4 1
98
+ 4 4 5 1
99
+ 5 4 8 am
100
+ 6 5 6 1
101
+ 7 6 7 1
102
+ 8 8 9 2
103
+ 9 8 10 1
104
+ 10 10 11 ar
105
+ 11 10 15 ar
106
+ 12 11 12 ar
107
+ 13 12 13 ar
108
+ 14 13 14 ar
109
+ 15 14 15 ar
110
+ 16 14 16 1
111
+ 17 16 17 2
112
+ 18 16 18 am
113
+ 19 18 19 1
114
+ 20 19 20 1
115
+ 21 19 27 1
116
+ 22 20 21 1
117
+ 23 21 22 ar
118
+ 24 21 26 ar
119
+ 25 22 23 ar
120
+ 26 23 24 ar
121
+ 27 24 25 ar
122
+ 28 25 26 ar
123
+ 29 27 28 1
124
+ 30 27 29 1
125
+ 31 29 30 1
126
+ 32 30 31 1
127
+ 33 31 32 1
128
+ 34 32 33 ar
129
+ 35 32 39 ar
130
+ 36 33 34 ar
131
+ 37 34 35 ar
132
+ 38 35 36 ar
133
+ 39 36 37 1
134
+ 40 36 39 ar
135
+ 41 37 38 1
136
+ 42 1 40 1
137
+ 43 1 41 1
138
+ 44 1 42 1
139
+ 45 2 43 1
140
+ 46 2 44 1
141
+ 47 3 45 1
142
+ 48 3 46 1
143
+ 49 5 47 1
144
+ 50 5 48 1
145
+ 51 6 49 1
146
+ 52 6 50 1
147
+ 53 7 51 1
148
+ 54 7 52 1
149
+ 55 7 53 1
150
+ 56 11 54 1
151
+ 57 12 55 1
152
+ 58 13 56 1
153
+ 59 15 57 1
154
+ 60 18 58 1
155
+ 61 19 59 1
156
+ 62 20 60 1
157
+ 63 20 61 1
158
+ 64 22 62 1
159
+ 65 23 63 1
160
+ 66 24 64 1
161
+ 67 25 65 1
162
+ 68 26 66 1
163
+ 69 27 67 1
164
+ 70 28 68 1
165
+ 71 29 69 1
166
+ 72 29 70 1
167
+ 73 30 71 1
168
+ 74 30 72 1
169
+ 75 31 73 1
170
+ 76 31 74 1
171
+ 77 33 75 1
172
+ 78 34 76 1
173
+ 79 35 77 1
174
+ 80 38 78 1
175
+ 81 38 79 1
176
+ 82 38 80 1
177
+ 83 39 81 1
178
+ @<TRIPOS>SUBSTRUCTURE
179
+ 1 L01 1
180
+
1w51/1w51_ligand.sdf ADDED
@@ -0,0 +1,170 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1w51_ligand
2
+ -I-interpret-
3
+
4
+ 81 83 0 0 0 0 0 0 0 0999 V2000
5
+ 72.3560 46.9920 3.5200 C 0 0 0 0 0
6
+ 73.5900 46.1720 3.1170 C 0 0 0 0 0
7
+ 73.8500 44.9180 3.9660 C 0 0 0 0 0
8
+ 73.1400 44.9030 5.2580 N 0 0 0 0 0
9
+ 73.6150 45.7090 6.3930 C 0 0 0 0 0
10
+ 74.8110 44.9960 7.0480 C 0 0 0 0 0
11
+ 74.3920 44.4000 8.3940 C 0 0 0 0 0
12
+ 72.0920 44.0820 5.3510 C 0 0 0 0 0
13
+ 72.0000 43.2020 4.5120 O 0 0 0 0 0
14
+ 71.0710 44.1850 6.4150 C 0 0 0 0 0
15
+ 70.7120 43.0090 7.0590 C 0 0 0 0 0
16
+ 69.7650 43.0180 8.0580 C 0 0 0 0 0
17
+ 69.1430 44.1900 8.4100 C 0 0 0 0 0
18
+ 69.4930 45.3780 7.7700 C 0 0 0 0 0
19
+ 70.4440 45.3830 6.7560 C 0 0 0 0 0
20
+ 68.8040 46.5900 8.1880 C 0 0 0 0 0
21
+ 68.4820 46.7120 9.3610 O 0 0 0 0 0
22
+ 68.5230 47.5140 7.2450 N 0 0 0 0 0
23
+ 68.0950 48.8620 7.5410 C 0 0 0 0 0
24
+ 68.9470 49.8150 6.7290 C 0 0 0 0 0
25
+ 70.4250 49.6920 7.0380 C 0 0 0 0 0
26
+ 70.9080 49.8850 8.3150 C 0 0 0 0 0
27
+ 72.2740 49.8120 8.5500 C 0 0 0 0 0
28
+ 73.1720 49.5390 7.5460 C 0 0 0 0 0
29
+ 72.7020 49.3430 6.2760 C 0 0 0 0 0
30
+ 71.3350 49.4410 6.0270 C 0 0 0 0 0
31
+ 66.6480 48.9840 7.1130 C 0 0 0 0 0
32
+ 66.2790 50.3180 7.4100 O 0 0 0 0 0
33
+ 65.7770 47.9490 7.8560 C 0 0 0 0 0
34
+ 64.3220 48.1080 7.6170 N 0 3 0 0 0
35
+ 63.4920 47.7250 8.7910 C 0 0 0 0 0
36
+ 63.4630 48.7380 9.9420 C 0 0 0 0 0
37
+ 63.6040 48.3050 11.2600 C 0 0 0 0 0
38
+ 63.5950 49.2070 12.3280 C 0 0 0 0 0
39
+ 63.4300 50.5760 12.1090 C 0 0 0 0 0
40
+ 63.2720 51.0350 10.7950 C 0 0 0 0 0
41
+ 63.0860 52.3420 10.4320 O 0 0 0 0 0
42
+ 63.1810 53.2840 11.5090 C 0 0 0 0 0
43
+ 63.2940 50.1070 9.7430 C 0 0 0 0 0
44
+ 71.4648 46.3701 3.4360 H 0 0 0 0 0
45
+ 72.4676 47.3320 4.5496 H 0 0 0 0 0
46
+ 72.2626 47.8540 2.8595 H 0 0 0 0 0
47
+ 74.4543 46.8230 3.2486 H 0 0 0 0 0
48
+ 73.4173 45.8284 2.0971 H 0 0 0 0 0
49
+ 74.9173 44.8949 4.1860 H 0 0 0 0 0
50
+ 73.4920 44.0626 3.3931 H 0 0 0 0 0
51
+ 72.8129 45.8263 7.1217 H 0 0 0 0 0
52
+ 73.9219 46.6940 6.0414 H 0 0 0 0 0
53
+ 75.6135 45.7159 7.2088 H 0 0 0 0 0
54
+ 75.1541 44.1955 6.3926 H 0 0 0 0 0
55
+ 74.0455 45.1977 9.0511 H 0 0 0 0 0
56
+ 73.5874 43.6816 8.2371 H 0 0 0 0 0
57
+ 75.2457 43.8978 8.8491 H 0 0 0 0 0
58
+ 71.1843 42.0698 6.7711 H 0 0 0 0 0
59
+ 69.5082 42.0914 8.5713 H 0 0 0 0 0
60
+ 68.3784 44.1917 9.1869 H 0 0 0 0 0
61
+ 70.6953 46.3076 6.2363 H 0 0 0 0 0
62
+ 68.6184 47.2448 6.2658 H 0 0 0 0 0
63
+ 68.1955 49.0930 8.6015 H 0 0 0 0 0
64
+ 68.6383 50.8308 6.9757 H 0 0 0 0 0
65
+ 68.8055 49.5736 5.6755 H 0 0 0 0 0
66
+ 70.2211 50.0937 9.1352 H 0 0 0 0 0
67
+ 72.6458 49.9761 9.5614 H 0 0 0 0 0
68
+ 74.2396 49.4797 7.7577 H 0 0 0 0 0
69
+ 73.3924 49.1118 5.4649 H 0 0 0 0 0
70
+ 70.9722 49.3164 5.0067 H 0 0 0 0 0
71
+ 66.5056 48.7759 6.0526 H 0 0 0 0 0
72
+ 65.3632 50.4589 7.1590 H 0 0 0 0 0
73
+ 65.9477 48.0875 8.9236 H 0 0 0 0 0
74
+ 66.0605 46.9626 7.4888 H 0 0 0 0 0
75
+ 64.0662 47.4944 6.8434 H 0 0 0 0 0
76
+ 64.1460 49.0935 7.4214 H 0 0 0 0 0
77
+ 63.9293 46.8115 9.1940 H 0 0 0 0 0
78
+ 62.4672 47.6379 8.4299 H 0 0 0 0 0
79
+ 63.7238 47.2406 11.4618 H 0 0 0 0 0
80
+ 63.7185 48.8365 13.3456 H 0 0 0 0 0
81
+ 63.4242 51.2750 12.9454 H 0 0 0 0 0
82
+ 62.4238 53.0544 12.2587 H 0 0 0 0 0
83
+ 64.1714 53.2200 11.9596 H 0 0 0 0 0
84
+ 63.0197 54.2911 11.1244 H 0 0 0 0 0
85
+ 63.1734 50.4734 8.7235 H 0 0 0 0 0
86
+ 1 2 1 0 0 0
87
+ 2 3 1 0 0 0
88
+ 3 4 1 0 0 0
89
+ 4 5 1 0 0 0
90
+ 4 8 1 0 0 0
91
+ 5 6 1 0 0 0
92
+ 6 7 1 0 0 0
93
+ 8 9 2 0 0 0
94
+ 8 10 1 0 0 0
95
+ 10 11 4 0 0 0
96
+ 10 15 4 0 0 0
97
+ 11 12 4 0 0 0
98
+ 12 13 4 0 0 0
99
+ 13 14 4 0 0 0
100
+ 14 15 4 0 0 0
101
+ 14 16 1 0 0 0
102
+ 16 17 2 0 0 0
103
+ 16 18 1 0 0 0
104
+ 18 19 1 0 0 0
105
+ 19 20 1 0 0 0
106
+ 19 27 1 0 0 0
107
+ 20 21 1 0 0 0
108
+ 21 22 4 0 0 0
109
+ 21 26 4 0 0 0
110
+ 22 23 4 0 0 0
111
+ 23 24 4 0 0 0
112
+ 24 25 4 0 0 0
113
+ 25 26 4 0 0 0
114
+ 27 28 1 0 0 0
115
+ 27 29 1 0 0 0
116
+ 29 30 1 0 0 0
117
+ 30 31 1 0 0 0
118
+ 31 32 1 0 0 0
119
+ 32 33 4 0 0 0
120
+ 32 39 4 0 0 0
121
+ 33 34 4 0 0 0
122
+ 34 35 4 0 0 0
123
+ 35 36 4 0 0 0
124
+ 36 37 1 0 0 0
125
+ 36 39 4 0 0 0
126
+ 37 38 1 0 0 0
127
+ 1 40 1 0 0 0
128
+ 1 41 1 0 0 0
129
+ 1 42 1 0 0 0
130
+ 2 43 1 0 0 0
131
+ 2 44 1 0 0 0
132
+ 3 45 1 0 0 0
133
+ 3 46 1 0 0 0
134
+ 5 47 1 0 0 0
135
+ 5 48 1 0 0 0
136
+ 6 49 1 0 0 0
137
+ 6 50 1 0 0 0
138
+ 7 51 1 0 0 0
139
+ 7 52 1 0 0 0
140
+ 7 53 1 0 0 0
141
+ 11 54 1 0 0 0
142
+ 12 55 1 0 0 0
143
+ 13 56 1 0 0 0
144
+ 15 57 1 0 0 0
145
+ 18 58 1 0 0 0
146
+ 19 59 1 0 0 0
147
+ 20 60 1 0 0 0
148
+ 20 61 1 0 0 0
149
+ 22 62 1 0 0 0
150
+ 23 63 1 0 0 0
151
+ 24 64 1 0 0 0
152
+ 25 65 1 0 0 0
153
+ 26 66 1 0 0 0
154
+ 27 67 1 0 0 0
155
+ 28 68 1 0 0 0
156
+ 29 69 1 0 0 0
157
+ 29 70 1 0 0 0
158
+ 30 71 1 0 0 0
159
+ 30 72 1 0 0 0
160
+ 31 73 1 0 0 0
161
+ 31 74 1 0 0 0
162
+ 33 75 1 0 0 0
163
+ 34 76 1 0 0 0
164
+ 35 77 1 0 0 0
165
+ 38 78 1 0 0 0
166
+ 38 79 1 0 0 0
167
+ 38 80 1 0 0 0
168
+ 39 81 1 0 0 0
169
+ M END
170
+ $$$$
1w51/1w51_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1w51/1w51_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2a4r/2a4r_ligand.mol2 ADDED
@@ -0,0 +1,223 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2a4r_ligand
7
+ 102 105 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 191.1800 -10.6150 48.8780 C.2 1 BNH 0.3218
14
+ 2 O2 191.7780 -11.4990 49.5040 O.2 1 BNH -0.3774
15
+ 3 O3 189.9130 -10.5240 48.9240 O.3 1 BNH -0.2636
16
+ 4 C4 189.0440 -11.3980 49.6700 C.3 1 BNH 0.0796
17
+ 5 C5 187.9290 -10.8220 50.5490 C.3 1 BNH -0.0189
18
+ 6 C6 188.2740 -10.9430 52.0270 C.3 1 BNH -0.0603
19
+ 7 C7 187.6520 -9.3870 50.1940 C.3 1 BNH -0.0603
20
+ 8 N8 191.8070 -9.7090 48.1290 N.am 1 BNH -0.2409
21
+ 9 C9 193.2600 -9.5430 48.1500 C.3 1 BNH 0.1356
22
+ 10 C10 193.7410 -8.7540 46.9380 C.3 1 BNH -0.0006
23
+ 11 C11 195.2600 -8.5800 46.9690 C.3 1 BNH -0.0460
24
+ 12 C12 193.3560 -9.4530 45.6390 C.3 1 BNH -0.0460
25
+ 13 C13 195.7980 -7.8450 45.7550 C.3 1 BNH -0.0526
26
+ 14 C14 193.8530 -8.7160 44.4110 C.3 1 BNH -0.0526
27
+ 15 C15 195.3700 -8.5420 44.4680 C.3 1 BNH -0.0530
28
+ 16 C16 193.7160 -8.7810 49.3820 C.2 1 BNH 0.2041
29
+ 17 O17 193.2930 -7.6440 49.5990 O.2 1 BNH -0.3944
30
+ 18 N18 194.5990 -9.3990 50.1580 N.am 1 BNH -0.2637
31
+ 19 C19 195.1270 -8.7780 51.3690 C.3 1 BNH 0.1311
32
+ 20 C20 196.1830 -7.7450 51.0020 C.2 1 BNH 0.2021
33
+ 21 O21 197.1620 -8.0600 50.3170 O.2 1 BNH -0.3945
34
+ 22 C22 195.7430 -9.8290 52.2870 C.3 1 BNH -0.0096
35
+ 23 C23 194.6820 -10.8400 52.6830 C.3 1 BNH -0.0368
36
+ 24 C24 193.5660 -10.3740 53.6150 C.3 1 BNH -0.0497
37
+ 25 C25 194.6770 -11.3080 54.1340 C.3 1 BNH -0.0497
38
+ 26 N26 195.9770 -6.5110 51.4540 N.am 1 BNH -0.2772
39
+ 27 C27 196.9070 -5.4190 51.1700 C.3 1 BNH 0.0853
40
+ 28 C28 196.1980 -4.3240 50.3540 C.3 1 BNH -0.0224
41
+ 29 C29 195.9260 -4.7740 48.8890 C.3 1 BNH -0.0387
42
+ 30 C30 195.1560 -3.8690 47.9210 C.3 1 BNH -0.0499
43
+ 31 C31 194.4930 -5.1470 48.4640 C.3 1 BNH -0.0499
44
+ 32 O32 198.0060 -5.8700 53.2870 O.3 1 BNH -0.3691
45
+ 33 C33 197.5670 -4.8280 52.4310 C.3 1 BNH 0.1663
46
+ 34 O34 198.6990 -2.9110 51.5300 O.2 1 BNH -0.3940
47
+ 35 C35 199.9360 -4.7280 51.9770 N.am 1 BNH -0.2661
48
+ 36 N36 201.2120 -4.1190 51.6670 C.3 1 BNH 0.1202
49
+ 37 C37 201.5520 -4.0790 50.1970 C.2 1 BNH 0.2019
50
+ 38 C38 200.7180 -4.3280 49.3220 O.2 1 BNH -0.3946
51
+ 39 O39 198.7860 -4.0700 51.9370 C.2 1 BNH 0.2093
52
+ 40 N40 202.8030 -3.7200 49.9390 N.am 1 BNH -0.2589
53
+ 41 C41 203.3580 -3.6350 48.5990 C.3 1 BNH 0.1278
54
+ 42 C42 203.0040 -2.4400 47.7450 C.ar 1 BNH -0.0049
55
+ 43 C43 203.0240 -1.1470 48.2860 C.ar 1 BNH -0.0564
56
+ 44 C44 202.7010 -2.6440 46.4010 C.ar 1 BNH -0.0564
57
+ 45 C45 202.7470 -0.0660 47.5050 C.ar 1 BNH -0.0682
58
+ 46 C46 202.4220 -1.5460 45.6150 C.ar 1 BNH -0.0682
59
+ 47 C47 202.4470 -0.2640 46.1600 C.ar 1 BNH -0.0685
60
+ 48 C48 204.8800 -3.6940 48.7580 C.2 1 BNH 0.0723
61
+ 49 O49 205.4190 -3.3480 49.8220 O.co2 1 BNH -0.5642
62
+ 50 O50 205.5960 -4.0890 47.8330 O.co2 1 BNH -0.5642
63
+ 51 H1 189.6895 -11.9949 50.3310 H 1 BNH 0.0614
64
+ 52 H2 188.5578 -12.0591 48.9375 H 1 BNH 0.0614
65
+ 53 H3 187.0145 -11.4041 50.3625 H 1 BNH 0.0321
66
+ 54 H4 187.4561 -10.5219 52.6301 H 1 BNH 0.0233
67
+ 55 H5 189.2031 -10.3913 52.2330 H 1 BNH 0.0233
68
+ 56 H6 188.4120 -12.0032 52.2858 H 1 BNH 0.0233
69
+ 57 H7 187.4045 -9.3151 49.1246 H 1 BNH 0.0233
70
+ 58 H8 188.5434 -8.7782 50.4058 H 1 BNH 0.0233
71
+ 59 H9 186.8055 -9.0182 50.7918 H 1 BNH 0.0233
72
+ 60 H10 191.2639 -9.1205 47.5301 H 1 BNH 0.1899
73
+ 61 H11 193.7252 -10.5398 48.1454 H 1 BNH 0.0802
74
+ 62 H12 193.2684 -7.7610 46.9603 H 1 BNH 0.0348
75
+ 63 H13 195.7260 -9.5755 47.0109 H 1 BNH 0.0270
76
+ 64 H14 195.5292 -8.0108 47.8710 H 1 BNH 0.0270
77
+ 65 H15 192.2594 -9.5229 45.5881 H 1 BNH 0.0270
78
+ 66 H16 193.7882 -10.4645 45.6417 H 1 BNH 0.0270
79
+ 67 H17 196.8966 -7.8219 45.8047 H 1 BNH 0.0265
80
+ 68 H18 195.4092 -6.8160 45.7545 H 1 BNH 0.0265
81
+ 69 H19 193.3766 -7.7255 44.3659 H 1 BNH 0.0265
82
+ 70 H20 193.5883 -9.2915 43.5117 H 1 BNH 0.0265
83
+ 71 H21 195.8466 -9.5323 44.4209 H 1 BNH 0.0265
84
+ 72 H22 195.6942 -7.9377 43.6079 H 1 BNH 0.0265
85
+ 73 H23 194.9108 -10.3151 49.9058 H 1 BNH 0.1883
86
+ 74 H24 194.3037 -8.2781 51.9003 H 1 BNH 0.0800
87
+ 75 H25 196.1390 -9.3406 53.1896 H 1 BNH 0.0315
88
+ 76 H26 196.5602 -10.3428 51.7596 H 1 BNH 0.0315
89
+ 77 H27 194.4762 -11.5380 51.8581 H 1 BNH 0.0303
90
+ 78 H28 192.5426 -10.7551 53.4830 H 1 BNH 0.0268
91
+ 79 H29 193.5271 -9.3261 53.9473 H 1 BNH 0.0268
92
+ 80 H30 195.4319 -10.9278 54.8379 H 1 BNH 0.0268
93
+ 81 H31 194.4475 -12.3567 54.3736 H 1 BNH 0.0268
94
+ 82 H32 195.1627 -6.3248 52.0038 H 1 BNH 0.1857
95
+ 83 H33 197.7142 -5.8318 50.5471 H 1 BNH 0.0607
96
+ 84 H34 196.8328 -3.4258 50.3377 H 1 BNH 0.0292
97
+ 85 H35 195.2385 -4.0863 50.8366 H 1 BNH 0.0292
98
+ 86 H36 196.7808 -5.3616 48.5229 H 1 BNH 0.0302
99
+ 87 H37 195.4569 -3.8126 46.8645 H 1 BNH 0.0268
100
+ 88 H38 194.8025 -2.8823 48.2548 H 1 BNH 0.0268
101
+ 89 H39 193.6674 -5.0746 49.1873 H 1 BNH 0.0268
102
+ 90 H40 194.3219 -6.0048 47.7970 H 1 BNH 0.0268
103
+ 91 H41 197.2619 -6.4014 53.5445 H 1 BNH 0.2134
104
+ 92 H42 196.8714 -4.1625 52.9632 H 1 BNH 0.0861
105
+ 93 H43 199.9213 -5.6942 52.2344 H 1 BNH 0.1881
106
+ 94 H44 201.9980 -4.6881 52.1849 H 1 BNH 0.0763
107
+ 95 H45 201.1989 -3.0856 52.0437 H 1 BNH 0.0763
108
+ 96 H46 203.3977 -3.4951 50.7108 H 1 BNH 0.1901
109
+ 97 H47 203.0184 -4.5261 48.0508 H 1 BNH 0.0887
110
+ 98 H48 203.2618 -1.0063 49.3342 H 1 BNH 0.0560
111
+ 99 H49 202.6849 -3.6437 45.9822 H 1 BNH 0.0560
112
+ 100 H50 202.7599 0.9335 47.9244 H 1 BNH 0.0600
113
+ 101 H51 202.1817 -1.6811 44.5666 H 1 BNH 0.0600
114
+ 102 H52 202.2301 0.5901 45.5288 H 1 BNH 0.0560
115
+ @<TRIPOS>BOND
116
+ 1 1 2 2
117
+ 2 1 3 1
118
+ 3 8 1 am
119
+ 4 3 4 1
120
+ 5 4 5 1
121
+ 6 5 6 1
122
+ 7 5 7 1
123
+ 8 9 8 1
124
+ 9 9 10 1
125
+ 10 16 9 1
126
+ 11 10 11 1
127
+ 12 10 12 1
128
+ 13 11 13 1
129
+ 14 12 14 1
130
+ 15 13 15 1
131
+ 16 14 15 1
132
+ 17 16 17 2
133
+ 18 18 16 am
134
+ 19 19 18 1
135
+ 20 20 19 1
136
+ 21 19 22 1
137
+ 22 20 21 2
138
+ 23 26 20 am
139
+ 24 22 23 1
140
+ 25 23 24 1
141
+ 26 23 25 1
142
+ 27 25 24 1
143
+ 28 27 26 1
144
+ 29 27 28 1
145
+ 30 33 27 1
146
+ 31 28 29 1
147
+ 32 29 30 1
148
+ 33 29 31 1
149
+ 34 31 30 1
150
+ 35 33 32 1
151
+ 36 39 33 1
152
+ 37 35 36 1
153
+ 38 35 39 am
154
+ 39 36 37 1
155
+ 40 37 38 2
156
+ 41 37 40 am
157
+ 42 40 41 1
158
+ 43 41 42 1
159
+ 44 41 48 1
160
+ 45 42 43 ar
161
+ 46 42 44 ar
162
+ 47 43 45 ar
163
+ 48 44 46 ar
164
+ 49 45 47 ar
165
+ 50 46 47 ar
166
+ 51 48 49 ar
167
+ 52 48 50 ar
168
+ 53 39 34 2
169
+ 54 4 51 1
170
+ 55 4 52 1
171
+ 56 5 53 1
172
+ 57 6 54 1
173
+ 58 6 55 1
174
+ 59 6 56 1
175
+ 60 7 57 1
176
+ 61 7 58 1
177
+ 62 7 59 1
178
+ 63 8 60 1
179
+ 64 9 61 1
180
+ 65 10 62 1
181
+ 66 11 63 1
182
+ 67 11 64 1
183
+ 68 12 65 1
184
+ 69 12 66 1
185
+ 70 13 67 1
186
+ 71 13 68 1
187
+ 72 14 69 1
188
+ 73 14 70 1
189
+ 74 15 71 1
190
+ 75 15 72 1
191
+ 76 18 73 1
192
+ 77 19 74 1
193
+ 78 22 75 1
194
+ 79 22 76 1
195
+ 80 23 77 1
196
+ 81 24 78 1
197
+ 82 24 79 1
198
+ 83 25 80 1
199
+ 84 25 81 1
200
+ 85 26 82 1
201
+ 86 27 83 1
202
+ 87 28 84 1
203
+ 88 28 85 1
204
+ 89 29 86 1
205
+ 90 30 87 1
206
+ 91 30 88 1
207
+ 92 31 89 1
208
+ 93 31 90 1
209
+ 94 32 91 1
210
+ 95 33 92 1
211
+ 96 35 93 1
212
+ 97 36 94 1
213
+ 98 36 95 1
214
+ 99 40 96 1
215
+ 100 41 97 1
216
+ 101 43 98 1
217
+ 102 44 99 1
218
+ 103 45 100 1
219
+ 104 46 101 1
220
+ 105 47 102 1
221
+ @<TRIPOS>SUBSTRUCTURE
222
+ 1 BNH 1
223
+
2a4r/2a4r_ligand.sdf ADDED
@@ -0,0 +1,215 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2a4r_ligand
2
+ -I-interpret-
3
+
4
+ 103106 0 0 0 0 0 0 0 0999 V2000
5
+ 191.1800 -10.6150 48.8780 C 0 0 0 0 0
6
+ 191.7780 -11.4990 49.5040 O 0 0 0 0 0
7
+ 189.9130 -10.5240 48.9240 O 0 0 0 0 0
8
+ 189.0440 -11.3980 49.6700 C 0 0 0 0 0
9
+ 187.9290 -10.8220 50.5490 C 0 0 0 0 0
10
+ 188.2740 -10.9430 52.0270 C 0 0 0 0 0
11
+ 187.6520 -9.3870 50.1940 C 0 0 0 0 0
12
+ 191.8070 -9.7090 48.1290 N 0 0 0 0 0
13
+ 193.2600 -9.5430 48.1500 C 0 0 0 0 0
14
+ 193.7410 -8.7540 46.9380 C 0 0 0 0 0
15
+ 195.2600 -8.5800 46.9690 C 0 0 0 0 0
16
+ 193.3560 -9.4530 45.6390 C 0 0 0 0 0
17
+ 195.7980 -7.8450 45.7550 C 0 0 0 0 0
18
+ 193.8530 -8.7160 44.4110 C 0 0 0 0 0
19
+ 195.3700 -8.5420 44.4680 C 0 0 0 0 0
20
+ 193.7160 -8.7810 49.3820 C 0 0 0 0 0
21
+ 193.2930 -7.6440 49.5990 O 0 0 0 0 0
22
+ 194.5990 -9.3990 50.1580 N 0 0 0 0 0
23
+ 195.1270 -8.7780 51.3690 C 0 0 0 0 0
24
+ 196.1830 -7.7450 51.0020 C 0 0 0 0 0
25
+ 197.1620 -8.0600 50.3170 O 0 0 0 0 0
26
+ 195.7430 -9.8290 52.2870 C 0 0 0 0 0
27
+ 194.6820 -10.8400 52.6830 C 0 0 0 0 0
28
+ 193.5660 -10.3740 53.6150 C 0 0 0 0 0
29
+ 194.6770 -11.3080 54.1340 C 0 0 0 0 0
30
+ 195.9770 -6.5110 51.4540 N 0 0 0 0 0
31
+ 196.9070 -5.4190 51.1700 C 0 0 0 0 0
32
+ 196.1980 -4.3240 50.3540 C 0 0 0 0 0
33
+ 195.9260 -4.7740 48.8890 C 0 0 0 0 0
34
+ 195.1560 -3.8690 47.9210 C 0 0 0 0 0
35
+ 194.4930 -5.1470 48.4640 C 0 0 0 0 0
36
+ 198.0060 -5.8700 53.2870 O 0 0 0 0 0
37
+ 197.5670 -4.8280 52.4310 C 0 0 0 0 0
38
+ 198.6990 -2.9110 51.5300 O 0 0 0 0 0
39
+ 199.9360 -4.7280 51.9770 N 0 0 0 0 0
40
+ 201.2120 -4.1190 51.6670 C 0 0 0 0 0
41
+ 201.5520 -4.0790 50.1970 C 0 0 0 0 0
42
+ 200.7180 -4.3280 49.3220 O 0 0 0 0 0
43
+ 198.7860 -4.0700 51.9370 C 0 0 0 0 0
44
+ 202.8030 -3.7200 49.9390 N 0 0 0 0 0
45
+ 203.3580 -3.6350 48.5990 C 0 0 0 0 0
46
+ 203.0040 -2.4400 47.7450 C 0 0 0 0 0
47
+ 203.0240 -1.1470 48.2860 C 0 0 0 0 0
48
+ 202.7010 -2.6440 46.4010 C 0 0 0 0 0
49
+ 202.7470 -0.0660 47.5050 C 0 0 0 0 0
50
+ 202.4220 -1.5460 45.6150 C 0 0 0 0 0
51
+ 202.4470 -0.2640 46.1600 C 0 0 0 0 0
52
+ 204.8800 -3.6940 48.7580 C 0 0 0 0 0
53
+ 205.4190 -3.3480 49.8220 O 0 0 0 0 0
54
+ 205.5960 -4.0890 47.8330 O 0 0 0 0 0
55
+ 189.7082 -11.8997 50.3738 H 0 0 0 0 0
56
+ 188.5156 -11.9673 48.9053 H 0 0 0 0 0
57
+ 187.0279 -11.4056 50.3606 H 0 0 0 0 0
58
+ 189.1596 -10.3450 52.2422 H 0 0 0 0 0
59
+ 187.4368 -10.5829 52.6249 H 0 0 0 0 0
60
+ 188.4718 -11.9874 52.2683 H 0 0 0 0 0
61
+ 186.8131 -9.0228 50.7870 H 0 0 0 0 0
62
+ 188.5359 -8.7849 50.4044 H 0 0 0 0 0
63
+ 187.4069 -9.3170 49.1342 H 0 0 0 0 0
64
+ 191.2530 -9.1087 47.5181 H 0 0 0 0 0
65
+ 193.6793 -10.5491 48.1482 H 0 0 0 0 0
66
+ 193.2594 -7.7771 46.9794 H 0 0 0 0 0
67
+ 195.7077 -9.5737 46.9807 H 0 0 0 0 0
68
+ 195.5086 -7.9901 47.8512 H 0 0 0 0 0
69
+ 192.2679 -9.4924 45.5890 H 0 0 0 0 0
70
+ 193.8115 -10.4432 45.6432 H 0 0 0 0 0
71
+ 196.8868 -7.8342 45.8041 H 0 0 0 0 0
72
+ 195.4015 -6.8297 45.7540 H 0 0 0 0 0
73
+ 193.3850 -7.7322 44.3751 H 0 0 0 0 0
74
+ 193.5962 -9.2940 43.5233 H 0 0 0 0 0
75
+ 195.8344 -9.5276 44.4355 H 0 0 0 0 0
76
+ 195.6818 -7.9305 43.6213 H 0 0 0 0 0
77
+ 194.9170 -10.3334 49.9007 H 0 0 0 0 0
78
+ 194.3046 -8.2910 51.8930 H 0 0 0 0 0
79
+ 196.1353 -9.3450 53.1814 H 0 0 0 0 0
80
+ 196.5527 -10.3381 51.7643 H 0 0 0 0 0
81
+ 194.7083 -11.3354 51.7124 H 0 0 0 0 0
82
+ 192.4780 -10.3083 53.6242 H 0 0 0 0 0
83
+ 193.0717 -9.4466 53.9042 H 0 0 0 0 0
84
+ 195.3655 -11.3737 54.9765 H 0 0 0 0 0
85
+ 194.7706 -12.2373 54.6959 H 0 0 0 0 0
86
+ 195.1464 -6.3211 52.0148 H 0 0 0 0 0
87
+ 197.7213 -5.8433 50.5827 H 0 0 0 0 0
88
+ 196.8439 -3.4464 50.3270 H 0 0 0 0 0
89
+ 195.2403 -4.1108 50.8288 H 0 0 0 0 0
90
+ 196.8980 -5.2666 48.8629 H 0 0 0 0 0
91
+ 195.3162 -3.3777 46.9613 H 0 0 0 0 0
92
+ 194.9178 -2.8114 47.8076 H 0 0 0 0 0
93
+ 193.5535 -5.4507 48.9259 H 0 0 0 0 0
94
+ 193.9489 -6.0126 48.0861 H 0 0 0 0 0
95
+ 198.4149 -5.4901 54.0681 H 0 0 0 0 0
96
+ 196.8693 -4.1970 52.9816 H 0 0 0 0 0
97
+ 199.9210 -5.7135 52.2396 H 0 0 0 0 0
98
+ 201.9780 -4.7230 52.1532 H 0 0 0 0 0
99
+ 201.1613 -3.0853 52.0089 H 0 0 0 0 0
100
+ 203.4096 -3.4906 50.7263 H 0 0 0 0 0
101
+ 202.9080 -4.4620 48.0497 H 0 0 0 0 0
102
+ 203.2631 -1.0055 49.3400 H 0 0 0 0 0
103
+ 202.6848 -3.6492 45.9799 H 0 0 0 0 0
104
+ 202.7600 0.9390 47.9267 H 0 0 0 0 0
105
+ 202.1804 -1.6818 44.5608 H 0 0 0 0 0
106
+ 202.2289 0.5949 45.5253 H 0 0 0 0 0
107
+ 204.7444 -3.0669 50.4445 H 0 0 0 0 0
108
+ 1 2 2 0 0 0
109
+ 1 3 1 0 0 0
110
+ 8 1 1 0 0 0
111
+ 3 4 1 0 0 0
112
+ 4 5 1 0 0 0
113
+ 5 6 1 0 0 0
114
+ 5 7 1 0 0 0
115
+ 9 8 1 0 0 0
116
+ 9 10 1 0 0 0
117
+ 16 9 1 0 0 0
118
+ 10 11 1 0 0 0
119
+ 10 12 1 0 0 0
120
+ 11 13 1 0 0 0
121
+ 12 14 1 0 0 0
122
+ 13 15 1 0 0 0
123
+ 14 15 1 0 0 0
124
+ 16 17 2 0 0 0
125
+ 18 16 1 0 0 0
126
+ 19 18 1 0 0 0
127
+ 20 19 1 0 0 0
128
+ 19 22 1 0 0 0
129
+ 20 21 2 0 0 0
130
+ 26 20 1 0 0 0
131
+ 22 23 1 0 0 0
132
+ 23 24 1 0 0 0
133
+ 23 25 1 0 0 0
134
+ 25 24 1 0 0 0
135
+ 27 26 1 0 0 0
136
+ 27 28 1 0 0 0
137
+ 33 27 1 0 0 0
138
+ 28 29 1 0 0 0
139
+ 29 30 1 0 0 0
140
+ 29 31 1 0 0 0
141
+ 31 30 1 0 0 0
142
+ 33 32 1 0 0 0
143
+ 39 33 1 0 0 0
144
+ 35 36 1 0 0 0
145
+ 35 39 1 0 0 0
146
+ 36 37 1 0 0 0
147
+ 37 38 2 0 0 0
148
+ 37 40 1 0 0 0
149
+ 40 41 1 0 0 0
150
+ 41 42 1 0 0 0
151
+ 41 48 1 0 0 0
152
+ 42 43 4 0 0 0
153
+ 42 44 4 0 0 0
154
+ 43 45 4 0 0 0
155
+ 44 46 4 0 0 0
156
+ 45 47 4 0 0 0
157
+ 46 47 4 0 0 0
158
+ 48 49 1 0 0 0
159
+ 48 50 2 0 0 0
160
+ 39 34 2 0 0 0
161
+ 4 51 1 0 0 0
162
+ 4 52 1 0 0 0
163
+ 5 53 1 0 0 0
164
+ 6 54 1 0 0 0
165
+ 6 55 1 0 0 0
166
+ 6 56 1 0 0 0
167
+ 7 57 1 0 0 0
168
+ 7 58 1 0 0 0
169
+ 7 59 1 0 0 0
170
+ 8 60 1 0 0 0
171
+ 9 61 1 0 0 0
172
+ 10 62 1 0 0 0
173
+ 11 63 1 0 0 0
174
+ 11 64 1 0 0 0
175
+ 12 65 1 0 0 0
176
+ 12 66 1 0 0 0
177
+ 13 67 1 0 0 0
178
+ 13 68 1 0 0 0
179
+ 14 69 1 0 0 0
180
+ 14 70 1 0 0 0
181
+ 15 71 1 0 0 0
182
+ 15 72 1 0 0 0
183
+ 18 73 1 0 0 0
184
+ 19 74 1 0 0 0
185
+ 22 75 1 0 0 0
186
+ 22 76 1 0 0 0
187
+ 23 77 1 0 0 0
188
+ 24 78 1 0 0 0
189
+ 24 79 1 0 0 0
190
+ 25 80 1 0 0 0
191
+ 25 81 1 0 0 0
192
+ 26 82 1 0 0 0
193
+ 27 83 1 0 0 0
194
+ 28 84 1 0 0 0
195
+ 28 85 1 0 0 0
196
+ 29 86 1 0 0 0
197
+ 30 87 1 0 0 0
198
+ 30 88 1 0 0 0
199
+ 31 89 1 0 0 0
200
+ 31 90 1 0 0 0
201
+ 32 91 1 0 0 0
202
+ 33 92 1 0 0 0
203
+ 35 93 1 0 0 0
204
+ 36 94 1 0 0 0
205
+ 36 95 1 0 0 0
206
+ 40 96 1 0 0 0
207
+ 41 97 1 0 0 0
208
+ 43 98 1 0 0 0
209
+ 44 99 1 0 0 0
210
+ 45100 1 0 0 0
211
+ 46101 1 0 0 0
212
+ 47102 1 0 0 0
213
+ 49103 1 0 0 0
214
+ M END
215
+ $$$$
2a4r/2a4r_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2a4r/2a4r_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2avv/2avv_ligand.mol2 ADDED
@@ -0,0 +1,208 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2avv_ligand
7
+ 94 98 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 43.7120 -1.4230 31.4980 N.4 1 MK1 0.2576
14
+ 2 C1 42.3520 -1.4540 30.9100 C.3 1 MK1 0.0316
15
+ 3 C2 41.4790 -2.6770 31.0670 C.3 1 MK1 0.1092
16
+ 4 C3 40.1260 -2.3580 30.5280 C.2 1 MK1 0.2304
17
+ 5 O1 39.9420 -2.1880 29.3280 O.2 1 MK1 -0.3906
18
+ 6 N2 39.1570 -2.2680 31.4390 N.am 1 MK1 -0.2769
19
+ 7 C4 37.7760 -2.0120 31.1500 C.3 1 MK1 0.0448
20
+ 8 C5 37.0010 -1.9000 32.4660 C.3 1 MK1 -0.0396
21
+ 9 C6 37.2200 -2.9710 30.3140 C.3 1 MK1 -0.0396
22
+ 10 C7 37.6100 -0.7030 30.5250 C.3 1 MK1 -0.0396
23
+ 11 N3 42.2790 -3.7570 30.3990 N.4 1 MK1 0.2635
24
+ 12 C8 43.7330 -3.7770 30.7560 C.3 1 MK1 0.0117
25
+ 13 C9 44.4420 -2.4460 30.8830 C.3 1 MK1 0.0112
26
+ 14 C10 41.7500 -5.1150 30.5270 C.3 1 MK1 -0.0026
27
+ 15 C11 41.6310 -5.8090 29.1750 C.3 1 MK1 0.0974
28
+ 16 O2 41.4230 -7.0990 29.6660 O.3 1 MK1 -0.3864
29
+ 17 C12 40.4730 -5.4600 28.2090 C.3 1 MK1 -0.0003
30
+ 18 C13 40.5120 -6.0430 26.7850 C.3 1 MK1 0.0608
31
+ 19 C14 39.2630 -5.6280 25.9800 C.3 1 MK1 0.0007
32
+ 20 C15 39.2850 -6.2760 24.6440 C.ar 1 MK1 -0.0405
33
+ 21 C16 39.2760 -7.6640 24.4820 C.ar 1 MK1 -0.0602
34
+ 22 C17 39.3360 -8.2140 23.2130 C.ar 1 MK1 -0.0686
35
+ 23 C18 39.3930 -7.3520 22.1240 C.ar 1 MK1 -0.0687
36
+ 24 C19 39.3970 -5.9670 22.2830 C.ar 1 MK1 -0.0686
37
+ 25 C20 39.3420 -5.4240 23.5580 C.ar 1 MK1 -0.0602
38
+ 26 C21 41.7430 -5.5970 26.0060 C.2 1 MK1 0.1831
39
+ 27 O3 42.0670 -4.3990 25.9790 O.2 1 MK1 -0.3964
40
+ 28 N4 42.4210 -6.5740 25.3980 N.am 1 MK1 -0.2707
41
+ 29 C22 43.3660 -6.3050 24.3360 C.3 1 MK1 0.1006
42
+ 30 C23 43.2430 -7.2870 23.1720 C.3 1 MK1 0.0951
43
+ 31 O4 43.2270 -8.6020 23.7050 O.3 1 MK1 -0.3857
44
+ 32 C24 44.4930 -6.9930 22.3560 C.3 1 MK1 0.0085
45
+ 33 C25 45.6480 -6.8310 23.3350 C.ar 1 MK1 -0.0361
46
+ 34 C26 47.0150 -6.9770 23.3500 C.ar 1 MK1 -0.0667
47
+ 35 C27 47.6590 -6.7450 24.5630 C.ar 1 MK1 -0.0755
48
+ 36 C28 46.9760 -6.3750 25.7240 C.ar 1 MK1 -0.0754
49
+ 37 C29 45.6030 -6.1970 25.7540 C.ar 1 MK1 -0.0646
50
+ 38 C30 44.8830 -6.4030 24.6200 C.ar 1 MK1 -0.0133
51
+ 39 C31 44.3910 -0.1400 31.6170 C.3 1 MK1 0.0087
52
+ 40 C32 43.7530 1.0810 32.2830 C.ar 1 MK1 0.0294
53
+ 41 C33 43.2840 1.0650 33.6030 C.ar 1 MK1 0.0176
54
+ 42 N5 42.7200 2.1460 34.3060 N.ar 1 MK1 -0.3042
55
+ 43 C34 42.6800 3.2960 33.5120 C.ar 1 MK1 0.0042
56
+ 44 C35 43.1230 3.3780 32.1890 C.ar 1 MK1 -0.0403
57
+ 45 C36 43.6570 2.2530 31.5730 C.ar 1 MK1 -0.0354
58
+ 46 H1 43.5910 -1.7129 32.4558 H 1 MK1 0.2056
59
+ 47 H2 42.4715 -1.2882 29.8292 H 1 MK1 0.0899
60
+ 48 H3 41.7981 -0.6122 31.3511 H 1 MK1 0.0899
61
+ 49 H4 41.3609 -2.9359 32.1295 H 1 MK1 0.1155
62
+ 50 H5 39.4130 -2.3883 32.3982 H 1 MK1 0.1859
63
+ 51 H6 35.9402 -1.7035 32.2512 H 1 MK1 0.0254
64
+ 52 H7 37.4128 -1.0744 33.0650 H 1 MK1 0.0254
65
+ 53 H8 37.0931 -2.8416 33.0271 H 1 MK1 0.0254
66
+ 54 H9 36.1642 -2.7261 30.1264 H 1 MK1 0.0254
67
+ 55 H10 37.2877 -3.9588 30.7932 H 1 MK1 0.0254
68
+ 56 H11 37.7676 -2.9878 29.3601 H 1 MK1 0.0254
69
+ 57 H12 36.5445 -0.5302 30.3134 H 1 MK1 0.0254
70
+ 58 H13 38.1804 -0.6705 29.5850 H 1 MK1 0.0254
71
+ 59 H14 37.9800 0.0779 31.2056 H 1 MK1 0.0254
72
+ 60 H15 42.2359 -3.5358 29.4165 H 1 MK1 0.2061
73
+ 61 H16 44.2547 -4.3548 29.9789 H 1 MK1 0.0868
74
+ 62 H17 43.8274 -4.2936 31.7225 H 1 MK1 0.0868
75
+ 63 H18 45.3583 -2.6065 31.4700 H 1 MK1 0.0868
76
+ 64 H19 44.7094 -2.1083 29.8709 H 1 MK1 0.0868
77
+ 65 H20 40.7536 -5.0662 30.9905 H 1 MK1 0.0840
78
+ 66 H21 42.4247 -5.7004 31.1689 H 1 MK1 0.0840
79
+ 67 H22 42.5753 -5.7140 28.6188 H 1 MK1 0.0648
80
+ 68 H23 40.6372 -7.1106 30.1998 H 1 MK1 0.2100
81
+ 69 H24 40.4481 -4.3646 28.1122 H 1 MK1 0.0321
82
+ 70 H25 39.5409 -5.8079 28.6782 H 1 MK1 0.0321
83
+ 71 H26 40.5307 -7.1396 26.8693 H 1 MK1 0.0561
84
+ 72 H27 39.2559 -4.5351 25.8553 H 1 MK1 0.0453
85
+ 73 H28 38.3587 -5.9411 26.5224 H 1 MK1 0.0453
86
+ 74 H29 39.2220 -8.3104 25.3505 H 1 MK1 0.0557
87
+ 75 H30 39.3385 -9.2888 23.0722 H 1 MK1 0.0599
88
+ 76 H31 39.4355 -7.7680 21.1239 H 1 MK1 0.0559
89
+ 77 H32 39.4428 -5.3186 21.4155 H 1 MK1 0.0599
90
+ 78 H33 39.3437 -4.3493 23.7000 H 1 MK1 0.0557
91
+ 79 H34 42.2709 -7.5200 25.6855 H 1 MK1 0.1880
92
+ 80 H35 43.1458 -5.2855 23.9865 H 1 MK1 0.0732
93
+ 81 H36 42.3339 -7.1115 22.5781 H 1 MK1 0.0659
94
+ 82 H37 42.4864 -8.6954 24.2925 H 1 MK1 0.2103
95
+ 83 H38 44.3562 -6.0664 21.7792 H 1 MK1 0.0439
96
+ 84 H39 44.6975 -7.8264 21.6679 H 1 MK1 0.0439
97
+ 85 H40 47.5655 -7.2593 22.4599 H 1 MK1 0.0537
98
+ 86 H41 48.7363 -6.8563 24.6080 H 1 MK1 0.0541
99
+ 87 H42 47.5420 -6.2214 26.6357 H 1 MK1 0.0541
100
+ 88 H43 45.1086 -5.8970 26.6709 H 1 MK1 0.0538
101
+ 89 H44 44.6377 0.1689 30.5905 H 1 MK1 0.0997
102
+ 90 H45 45.3190 -0.3385 32.1733 H 1 MK1 0.0997
103
+ 91 H46 43.3635 0.1250 34.1369 H 1 MK1 0.0767
104
+ 92 H47 42.2728 4.1961 33.9582 H 1 MK1 0.0767
105
+ 93 H48 43.0504 4.3138 31.6467 H 1 MK1 0.0693
106
+ 94 H49 43.9941 2.2996 30.5438 H 1 MK1 0.0680
107
+ @<TRIPOS>BOND
108
+ 1 1 2 1
109
+ 2 1 13 1
110
+ 3 1 39 1
111
+ 4 2 3 1
112
+ 5 3 4 1
113
+ 6 3 11 1
114
+ 7 4 5 2
115
+ 8 4 6 am
116
+ 9 6 7 1
117
+ 10 7 8 1
118
+ 11 7 9 1
119
+ 12 7 10 1
120
+ 13 11 12 1
121
+ 14 11 14 1
122
+ 15 12 13 1
123
+ 16 14 15 1
124
+ 17 15 16 1
125
+ 18 15 17 1
126
+ 19 17 18 1
127
+ 20 18 19 1
128
+ 21 18 26 1
129
+ 22 19 20 1
130
+ 23 20 21 ar
131
+ 24 20 25 ar
132
+ 25 21 22 ar
133
+ 26 22 23 ar
134
+ 27 23 24 ar
135
+ 28 24 25 ar
136
+ 29 26 27 2
137
+ 30 26 28 am
138
+ 31 28 29 1
139
+ 32 29 30 1
140
+ 33 29 38 1
141
+ 34 30 31 1
142
+ 35 30 32 1
143
+ 36 32 33 1
144
+ 37 33 34 ar
145
+ 38 33 38 ar
146
+ 39 34 35 ar
147
+ 40 35 36 ar
148
+ 41 36 37 ar
149
+ 42 37 38 ar
150
+ 43 39 40 1
151
+ 44 40 41 ar
152
+ 45 40 45 ar
153
+ 46 41 42 ar
154
+ 47 42 43 ar
155
+ 48 43 44 ar
156
+ 49 44 45 ar
157
+ 50 1 46 1
158
+ 51 2 47 1
159
+ 52 2 48 1
160
+ 53 3 49 1
161
+ 54 6 50 1
162
+ 55 8 51 1
163
+ 56 8 52 1
164
+ 57 8 53 1
165
+ 58 9 54 1
166
+ 59 9 55 1
167
+ 60 9 56 1
168
+ 61 10 57 1
169
+ 62 10 58 1
170
+ 63 10 59 1
171
+ 64 11 60 1
172
+ 65 12 61 1
173
+ 66 12 62 1
174
+ 67 13 63 1
175
+ 68 13 64 1
176
+ 69 14 65 1
177
+ 70 14 66 1
178
+ 71 15 67 1
179
+ 72 16 68 1
180
+ 73 17 69 1
181
+ 74 17 70 1
182
+ 75 18 71 1
183
+ 76 19 72 1
184
+ 77 19 73 1
185
+ 78 21 74 1
186
+ 79 22 75 1
187
+ 80 23 76 1
188
+ 81 24 77 1
189
+ 82 25 78 1
190
+ 83 28 79 1
191
+ 84 29 80 1
192
+ 85 30 81 1
193
+ 86 31 82 1
194
+ 87 32 83 1
195
+ 88 32 84 1
196
+ 89 34 85 1
197
+ 90 35 86 1
198
+ 91 36 87 1
199
+ 92 37 88 1
200
+ 93 39 89 1
201
+ 94 39 90 1
202
+ 95 41 91 1
203
+ 96 43 92 1
204
+ 97 44 93 1
205
+ 98 45 94 1
206
+ @<TRIPOS>SUBSTRUCTURE
207
+ 1 MK1 1
208
+
2avv/2avv_ligand.sdf ADDED
@@ -0,0 +1,198 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2avv_ligand
2
+ -I-interpret-
3
+
4
+ 94 98 0 0 0 0 0 0 0 0999 V2000
5
+ 43.7120 -1.4230 31.4980 N 0 3 0 0 0
6
+ 42.3520 -1.4540 30.9100 C 0 0 0 0 0
7
+ 41.4790 -2.6770 31.0670 C 0 0 0 0 0
8
+ 40.1260 -2.3580 30.5280 C 0 0 0 0 0
9
+ 39.9420 -2.1880 29.3280 O 0 0 0 0 0
10
+ 39.1570 -2.2680 31.4390 N 0 0 0 0 0
11
+ 37.7760 -2.0120 31.1500 C 0 0 0 0 0
12
+ 37.0010 -1.9000 32.4660 C 0 0 0 0 0
13
+ 37.2200 -2.9710 30.3140 C 0 0 0 0 0
14
+ 37.6100 -0.7030 30.5250 C 0 0 0 0 0
15
+ 42.2790 -3.7570 30.3990 N 0 3 0 0 0
16
+ 43.7330 -3.7770 30.7560 C 0 0 0 0 0
17
+ 44.4420 -2.4460 30.8830 C 0 0 0 0 0
18
+ 41.7500 -5.1150 30.5270 C 0 0 0 0 0
19
+ 41.6310 -5.8090 29.1750 C 0 0 0 0 0
20
+ 41.4230 -7.0990 29.6660 O 0 0 0 0 0
21
+ 40.4730 -5.4600 28.2090 C 0 0 0 0 0
22
+ 40.5120 -6.0430 26.7850 C 0 0 0 0 0
23
+ 39.2630 -5.6280 25.9800 C 0 0 0 0 0
24
+ 39.2850 -6.2760 24.6440 C 0 0 0 0 0
25
+ 39.2760 -7.6640 24.4820 C 0 0 0 0 0
26
+ 39.3360 -8.2140 23.2130 C 0 0 0 0 0
27
+ 39.3930 -7.3520 22.1240 C 0 0 0 0 0
28
+ 39.3970 -5.9670 22.2830 C 0 0 0 0 0
29
+ 39.3420 -5.4240 23.5580 C 0 0 0 0 0
30
+ 41.7430 -5.5970 26.0060 C 0 0 0 0 0
31
+ 42.0670 -4.3990 25.9790 O 0 0 0 0 0
32
+ 42.4210 -6.5740 25.3980 N 0 0 0 0 0
33
+ 43.3660 -6.3050 24.3360 C 0 0 0 0 0
34
+ 43.2430 -7.2870 23.1720 C 0 0 0 0 0
35
+ 43.2270 -8.6020 23.7050 O 0 0 0 0 0
36
+ 44.4930 -6.9930 22.3560 C 0 0 0 0 0
37
+ 45.6480 -6.8310 23.3350 C 0 0 0 0 0
38
+ 47.0150 -6.9770 23.3500 C 0 0 0 0 0
39
+ 47.6590 -6.7450 24.5630 C 0 0 0 0 0
40
+ 46.9760 -6.3750 25.7240 C 0 0 0 0 0
41
+ 45.6030 -6.1970 25.7540 C 0 0 0 0 0
42
+ 44.8830 -6.4030 24.6200 C 0 0 0 0 0
43
+ 44.3910 -0.1400 31.6170 C 0 0 0 0 0
44
+ 43.7530 1.0810 32.2830 C 0 0 0 0 0
45
+ 43.2840 1.0650 33.6030 C 0 0 0 0 0
46
+ 42.7200 2.1460 34.3060 N 0 0 0 0 0
47
+ 42.6800 3.2960 33.5120 C 0 0 0 0 0
48
+ 43.1230 3.3780 32.1890 C 0 0 0 0 0
49
+ 43.6570 2.2530 31.5730 C 0 0 0 0 0
50
+ 43.6188 -1.5939 32.4992 H 0 0 0 0 0
51
+ 42.5214 -1.3802 29.8358 H 0 0 0 0 0
52
+ 41.8122 -0.6682 31.4385 H 0 0 0 0 0
53
+ 41.2531 -3.0146 32.0785 H 0 0 0 0 0
54
+ 39.4181 -2.3907 32.4174 H 0 0 0 0 0
55
+ 35.9689 -1.6196 32.2556 H 0 0 0 0 0
56
+ 37.0202 -2.8608 32.9804 H 0 0 0 0 0
57
+ 37.4642 -1.1402 33.0954 H 0 0 0 0 0
58
+ 37.2404 -3.9406 30.8115 H 0 0 0 0 0
59
+ 36.1891 -2.6994 30.0867 H 0 0 0 0 0
60
+ 37.7955 -3.0232 29.3898 H 0 0 0 0 0
61
+ 36.5495 -0.5119 30.3611 H 0 0 0 0 0
62
+ 38.0220 0.0654 31.1791 H 0 0 0 0 0
63
+ 38.1350 -0.6886 29.5699 H 0 0 0 0 0
64
+ 42.1822 -3.4760 29.4232 H 0 0 0 0 0
65
+ 44.2287 -4.2954 29.9352 H 0 0 0 0 0
66
+ 43.7851 -4.2318 31.7452 H 0 0 0 0 0
67
+ 45.3153 -2.6213 31.5113 H 0 0 0 0 0
68
+ 44.6481 -2.1090 29.8671 H 0 0 0 0 0
69
+ 40.7552 -5.0539 30.9683 H 0 0 0 0 0
70
+ 42.4357 -5.6916 31.1478 H 0 0 0 0 0
71
+ 42.4792 -5.5569 28.5385 H 0 0 0 0 0
72
+ 41.3206 -7.7075 28.9305 H 0 0 0 0 0
73
+ 40.5239 -4.3791 28.0783 H 0 0 0 0 0
74
+ 39.5790 -5.8823 28.6679 H 0 0 0 0 0
75
+ 40.5430 -7.1255 26.9092 H 0 0 0 0 0
76
+ 39.2593 -4.5452 25.8546 H 0 0 0 0 0
77
+ 38.3681 -5.9419 26.5173 H 0 0 0 0 0
78
+ 39.2217 -8.3140 25.3553 H 0 0 0 0 0
79
+ 39.3385 -9.2948 23.0715 H 0 0 0 0 0
80
+ 39.4357 -7.7703 21.1184 H 0 0 0 0 0
81
+ 39.4431 -5.3150 21.4107 H 0 0 0 0 0
82
+ 39.3437 -4.3434 23.7008 H 0 0 0 0 0
83
+ 42.2679 -7.5389 25.6912 H 0 0 0 0 0
84
+ 43.0789 -5.2692 24.1551 H 0 0 0 0 0
85
+ 42.3427 -7.1953 22.5645 H 0 0 0 0 0
86
+ 43.1501 -9.2358 22.9880 H 0 0 0 0 0
87
+ 44.3605 -6.0850 21.7678 H 0 0 0 0 0
88
+ 44.6943 -7.8064 21.6588 H 0 0 0 0 0
89
+ 47.5686 -7.2609 22.4550 H 0 0 0 0 0
90
+ 48.7423 -6.8569 24.6083 H 0 0 0 0 0
91
+ 47.5451 -6.2206 26.6407 H 0 0 0 0 0
92
+ 45.1059 -5.8953 26.6759 H 0 0 0 0 0
93
+ 44.5091 0.1757 30.5804 H 0 0 0 0 0
94
+ 45.2355 -0.3653 32.2682 H 0 0 0 0 0
95
+ 43.3640 0.1198 34.1399 H 0 0 0 0 0
96
+ 42.2706 4.2011 33.9607 H 0 0 0 0 0
97
+ 43.0500 4.3190 31.6437 H 0 0 0 0 0
98
+ 43.9959 2.2998 30.5381 H 0 0 0 0 0
99
+ 1 2 1 0 0 0
100
+ 1 13 1 0 0 0
101
+ 1 39 1 0 0 0
102
+ 2 3 1 0 0 0
103
+ 3 4 1 0 0 0
104
+ 3 11 1 0 0 0
105
+ 4 5 2 0 0 0
106
+ 4 6 1 0 0 0
107
+ 6 7 1 0 0 0
108
+ 7 8 1 0 0 0
109
+ 7 9 1 0 0 0
110
+ 7 10 1 0 0 0
111
+ 11 12 1 0 0 0
112
+ 11 14 1 0 0 0
113
+ 12 13 1 0 0 0
114
+ 14 15 1 0 0 0
115
+ 15 16 1 0 0 0
116
+ 15 17 1 0 0 0
117
+ 17 18 1 0 0 0
118
+ 18 19 1 0 0 0
119
+ 18 26 1 0 0 0
120
+ 19 20 1 0 0 0
121
+ 20 21 4 0 0 0
122
+ 20 25 4 0 0 0
123
+ 21 22 4 0 0 0
124
+ 22 23 4 0 0 0
125
+ 23 24 4 0 0 0
126
+ 24 25 4 0 0 0
127
+ 26 27 2 0 0 0
128
+ 26 28 1 0 0 0
129
+ 28 29 1 0 0 0
130
+ 29 30 1 0 0 0
131
+ 29 38 1 0 0 0
132
+ 30 31 1 0 0 0
133
+ 30 32 1 0 0 0
134
+ 32 33 1 0 0 0
135
+ 33 34 4 0 0 0
136
+ 33 38 4 0 0 0
137
+ 34 35 4 0 0 0
138
+ 35 36 4 0 0 0
139
+ 36 37 4 0 0 0
140
+ 37 38 4 0 0 0
141
+ 39 40 1 0 0 0
142
+ 40 41 4 0 0 0
143
+ 40 45 4 0 0 0
144
+ 41 42 4 0 0 0
145
+ 42 43 4 0 0 0
146
+ 43 44 4 0 0 0
147
+ 44 45 4 0 0 0
148
+ 1 46 1 0 0 0
149
+ 2 47 1 0 0 0
150
+ 2 48 1 0 0 0
151
+ 3 49 1 0 0 0
152
+ 6 50 1 0 0 0
153
+ 8 51 1 0 0 0
154
+ 8 52 1 0 0 0
155
+ 8 53 1 0 0 0
156
+ 9 54 1 0 0 0
157
+ 9 55 1 0 0 0
158
+ 9 56 1 0 0 0
159
+ 10 57 1 0 0 0
160
+ 10 58 1 0 0 0
161
+ 10 59 1 0 0 0
162
+ 11 60 1 0 0 0
163
+ 12 61 1 0 0 0
164
+ 12 62 1 0 0 0
165
+ 13 63 1 0 0 0
166
+ 13 64 1 0 0 0
167
+ 14 65 1 0 0 0
168
+ 14 66 1 0 0 0
169
+ 15 67 1 0 0 0
170
+ 16 68 1 0 0 0
171
+ 17 69 1 0 0 0
172
+ 17 70 1 0 0 0
173
+ 18 71 1 0 0 0
174
+ 19 72 1 0 0 0
175
+ 19 73 1 0 0 0
176
+ 21 74 1 0 0 0
177
+ 22 75 1 0 0 0
178
+ 23 76 1 0 0 0
179
+ 24 77 1 0 0 0
180
+ 25 78 1 0 0 0
181
+ 28 79 1 0 0 0
182
+ 29 80 1 0 0 0
183
+ 30 81 1 0 0 0
184
+ 31 82 1 0 0 0
185
+ 32 83 1 0 0 0
186
+ 32 84 1 0 0 0
187
+ 34 85 1 0 0 0
188
+ 35 86 1 0 0 0
189
+ 36 87 1 0 0 0
190
+ 37 88 1 0 0 0
191
+ 39 89 1 0 0 0
192
+ 39 90 1 0 0 0
193
+ 41 91 1 0 0 0
194
+ 43 92 1 0 0 0
195
+ 44 93 1 0 0 0
196
+ 45 94 1 0 0 0
197
+ M END
198
+ $$$$