Hugging Face's logo

Datasets:
CataAI
/
PoseX

Modalities:
Text
Formats:
csv
Languages:
English
Size:
1K - 10K
ArXiv:
Tags:
biology
Libraries:
Datasets
pandas
License:
Dataset card Data Studio Files
xet
Community
1
DenisLee commited on
Commit
d1d93f8
·
1 Parent(s): 8de4c29

update dataset format

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. posex_set.tar.gz +3 -0
  2. posex_set/posex_self_docking_set/7FYD_VLQ/7FYD_VLQ.json +0 -22
  3. posex_set/posex_self_docking_set/7FYD_VLQ/7FYD_VLQ_ligand.sdf +0 -54
  4. posex_set/posex_self_docking_set/7FYD_VLQ/7FYD_VLQ_ligand_start_conf.sdf +0 -86
  5. posex_set/posex_self_docking_set/7FYD_VLQ/7FYD_VLQ_ligands.sdf +0 -54
  6. posex_set/posex_self_docking_set/7FYD_VLQ/7FYD_VLQ_protein.pdb +0 -1068
  7. posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ.json +0 -22
  8. posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ_ligand.sdf +0 -48
  9. posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ_ligand_start_conf.sdf +0 -78
  10. posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ_ligands.sdf +0 -48
  11. posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ_protein.pdb +0 -0
  12. posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY.json +0 -28
  13. posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY_ligand.sdf +0 -28
  14. posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY_ligand_start_conf.sdf +0 -48
  15. posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY_ligands.sdf +0 -28
  16. posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY_protein.pdb +0 -0
  17. posex_set/posex_self_docking_set/7G9K_MPD/7G9K_MPD.json +0 -22
  18. posex_set/posex_self_docking_set/7G9K_MPD/7G9K_MPD_ligand.sdf +0 -21
  19. posex_set/posex_self_docking_set/7G9K_MPD/7G9K_MPD_ligand_start_conf.sdf +0 -49
  20. posex_set/posex_self_docking_set/7G9K_MPD/7G9K_MPD_ligands.sdf +0 -21
  21. posex_set/posex_self_docking_set/7G9K_MPD/7G9K_MPD_protein.pdb +0 -0
  22. posex_set/posex_self_docking_set/7GBY_L5I/7GBY_L5I.json +0 -25
  23. posex_set/posex_self_docking_set/7GBY_L5I/7GBY_L5I_ligand.sdf +0 -39
  24. posex_set/posex_self_docking_set/7GBY_L5I/7GBY_L5I_ligand_start_conf.sdf +0 -75
  25. posex_set/posex_self_docking_set/7GBY_L5I/7GBY_L5I_ligands.sdf +0 -39
  26. posex_set/posex_self_docking_set/7GBY_L5I/7GBY_L5I_protein.pdb +0 -0
  27. posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3.json +0 -22
  28. posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3_ligand.sdf +0 -80
  29. posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3_ligand_start_conf.sdf +0 -144
  30. posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3_ligands.sdf +0 -80
  31. posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3_protein.pdb +0 -0
  32. posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD.json +0 -22
  33. posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD_ligand.sdf +0 -74
  34. posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD_ligand_start_conf.sdf +0 -118
  35. posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD_ligands.sdf +0 -148
  36. posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD_protein.pdb +0 -0
  37. posex_set/posex_self_docking_set/7H4B_K2S/7H4B_K2S.json +0 -22
  38. posex_set/posex_self_docking_set/7H4B_K2S/7H4B_K2S_ligand.sdf +0 -32
  39. posex_set/posex_self_docking_set/7H4B_K2S/7H4B_K2S_ligand_start_conf.sdf +0 -58
  40. posex_set/posex_self_docking_set/7H4B_K2S/7H4B_K2S_ligands.sdf +0 -32
  41. posex_set/posex_self_docking_set/7H4B_K2S/7H4B_K2S_protein.pdb +0 -1137
  42. posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34.json +0 -22
  43. posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34_ligand.sdf +0 -27
  44. posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34_ligand_start_conf.sdf +0 -35
  45. posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34_ligands.sdf +0 -27
  46. posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34_protein.pdb +0 -0
  47. posex_set/posex_self_docking_set/7HG0_A1A3P/7HG0_A1A3P.json +0 -22
  48. posex_set/posex_self_docking_set/7HG0_A1A3P/7HG0_A1A3P_ligand.sdf +0 -43
  49. posex_set/posex_self_docking_set/7HG0_A1A3P/7HG0_A1A3P_ligand_start_conf.sdf +0 -79
  50. posex_set/posex_self_docking_set/7HG0_A1A3P/7HG0_A1A3P_ligands.sdf +0 -43
posex_set.tar.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:3eaa4155db4ac6d82c6ab696bf3ab31b1541d8ac52bae50afedde85ac047601a
3
+ size 352616245
posex_set/posex_self_docking_set/7FYD_VLQ/7FYD_VLQ.json DELETED
@@ -1,22 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "GSHMATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE"
7
- }
8
- },
9
- {
10
- "ligand": {
11
- "id": "Z",
12
- "smiles": "CC(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O"
13
- }
14
- }
15
- ],
16
- "name": "7FYD_VLQ",
17
- "modelSeeds": [
18
- 42
19
- ],
20
- "dialect": "alphafold3",
21
- "version": 1
22
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7FYD_VLQ/7FYD_VLQ_ligand.sdf DELETED
@@ -1,54 +0,0 @@
1
- 7FYD_VLQ_E
2
- RDKit 3D
3
-
4
- 23 25 0 0 0 0 0 0 0 0999 V2000
5
- -13.5520 5.2560 -11.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -14.4540 4.4140 -10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -15.0500 4.8190 -9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -13.2600 6.5180 -11.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -12.6410 9.1220 -10.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -12.9640 10.0770 -11.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -11.9220 10.8830 -11.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -10.6080 10.7450 -11.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -10.3260 9.8220 -10.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -11.3300 9.0380 -9.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -12.8500 4.7420 -12.9630 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
- -13.8740 6.9680 -9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -14.7880 6.1140 -9.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -15.3940 6.4440 -8.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- -15.1390 7.6330 -7.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -14.2270 8.5920 -8.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -13.6150 8.2610 -9.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -15.8310 8.0100 -6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -17.3510 7.9070 -6.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -15.1460 7.1680 -5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -14.0270 9.9460 -7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -15.0740 10.7560 -7.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- -13.1180 10.3950 -6.8680 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 1 2 2 0
29
- 1 4 1 0
30
- 1 11 1 0
31
- 2 3 1 0
32
- 3 13 2 0
33
- 4 12 2 0
34
- 5 6 2 0
35
- 5 10 1 0
36
- 5 17 1 0
37
- 6 7 1 0
38
- 7 8 2 0
39
- 8 9 1 0
40
- 9 10 2 0
41
- 12 13 1 0
42
- 12 17 1 0
43
- 13 14 1 0
44
- 14 15 2 0
45
- 15 16 1 0
46
- 15 18 1 0
47
- 16 17 2 0
48
- 16 21 1 0
49
- 18 19 1 0
50
- 18 20 1 0
51
- 21 22 1 0
52
- 21 23 2 0
53
- M END
54
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7FYD_VLQ/7FYD_VLQ_ligand_start_conf.sdf DELETED
@@ -1,86 +0,0 @@
1
- 7FYD_VLQ_E
2
- RDKit 3D
3
-
4
- 39 41 0 0 0 0 0 0 0 0999 V2000
5
- 1.1418 3.7793 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -0.1459 4.2355 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.1496 3.2946 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 1.4057 2.4148 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.9613 -0.3726 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.6708 -0.6268 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 3.9634 -1.1138 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 4.5536 -1.3503 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 3.8397 -1.0945 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 2.5486 -0.6079 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 2.4492 4.9224 -0.0704 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.3770 1.4986 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -0.9268 1.9359 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -1.9771 1.0936 0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.7754 -0.2424 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.4799 -0.7216 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 0.6100 0.1382 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -2.9377 -1.1638 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -3.4626 -1.4286 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.0788 -0.6161 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -0.2445 -2.1672 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.0098 -2.9266 1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.2576 -2.7309 -1.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- -0.4217 5.2785 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -2.1845 3.6393 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.4111 2.0345 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 2.2290 -0.4493 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 4.4777 -1.2970 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 5.5802 -1.7374 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 4.3032 -1.2802 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 1.9819 -0.4047 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.5902 -2.1622 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -4.1197 -2.3340 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -4.1161 -0.5537 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -2.6465 -1.5674 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -4.7896 -0.0217 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.6425 -1.4609 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -3.7457 0.0754 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 0.1981 -3.9089 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1 2 2 0
45
- 1 4 1 0
46
- 1 11 1 0
47
- 2 3 1 0
48
- 3 13 2 0
49
- 4 12 2 0
50
- 5 6 2 0
51
- 5 10 1 0
52
- 5 17 1 0
53
- 6 7 1 0
54
- 7 8 2 0
55
- 8 9 1 0
56
- 9 10 2 0
57
- 12 13 1 0
58
- 12 17 1 0
59
- 13 14 1 0
60
- 14 15 2 0
61
- 15 16 1 0
62
- 15 18 1 0
63
- 16 17 2 0
64
- 16 21 1 0
65
- 18 19 1 0
66
- 18 20 1 0
67
- 21 22 1 0
68
- 21 23 2 0
69
- 2 24 1 0
70
- 3 25 1 0
71
- 4 26 1 0
72
- 6 27 1 0
73
- 7 28 1 0
74
- 8 29 1 0
75
- 9 30 1 0
76
- 10 31 1 0
77
- 18 32 1 0
78
- 19 33 1 0
79
- 19 34 1 0
80
- 19 35 1 0
81
- 20 36 1 0
82
- 20 37 1 0
83
- 20 38 1 0
84
- 22 39 1 0
85
- M END
86
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7FYD_VLQ/7FYD_VLQ_ligands.sdf DELETED
@@ -1,54 +0,0 @@
1
- 7FYD_VLQ_E
2
- RDKit 3D
3
-
4
- 23 25 0 0 0 0 0 0 0 0999 V2000
5
- -13.5520 5.2560 -11.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -14.4540 4.4140 -10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -15.0500 4.8190 -9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -13.2600 6.5180 -11.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -12.6410 9.1220 -10.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -12.9640 10.0770 -11.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -11.9220 10.8830 -11.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -10.6080 10.7450 -11.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -10.3260 9.8220 -10.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -11.3300 9.0380 -9.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -12.8500 4.7420 -12.9630 Cl 0 0 0 0 0 0 0 0 0 0 0 0
16
- -13.8740 6.9680 -9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -14.7880 6.1140 -9.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -15.3940 6.4440 -8.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- -15.1390 7.6330 -7.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -14.2270 8.5920 -8.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -13.6150 8.2610 -9.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -15.8310 8.0100 -6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -17.3510 7.9070 -6.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -15.1460 7.1680 -5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -14.0270 9.9460 -7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -15.0740 10.7560 -7.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
27
- -13.1180 10.3950 -6.8680 O 0 0 0 0 0 0 0 0 0 0 0 0
28
- 1 2 2 0
29
- 1 4 1 0
30
- 1 11 1 0
31
- 2 3 1 0
32
- 3 13 2 0
33
- 4 12 2 0
34
- 5 6 2 0
35
- 5 10 1 0
36
- 5 17 1 0
37
- 6 7 1 0
38
- 7 8 2 0
39
- 8 9 1 0
40
- 9 10 2 0
41
- 12 13 1 0
42
- 12 17 1 0
43
- 13 14 1 0
44
- 14 15 2 0
45
- 15 16 1 0
46
- 15 18 1 0
47
- 16 17 2 0
48
- 16 21 1 0
49
- 18 19 1 0
50
- 18 20 1 0
51
- 21 22 1 0
52
- 21 23 2 0
53
- M END
54
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7FYD_VLQ/7FYD_VLQ_protein.pdb DELETED
@@ -1,1068 +0,0 @@
1
- CRYST1 61.876 61.876 74.547 90.00 90.00 90.00 P 43 21 2 8
2
- ATOM 1 N ALA A 2 -24.996 19.711 11.581 1.00 45.67 A N
3
- ATOM 2 CA ALA A 2 -24.676 18.995 10.290 1.00 40.69 A C
4
- ATOM 3 C ALA A 2 -25.720 19.320 9.226 1.00 40.00 A C
5
- ATOM 4 O ALA A 2 -26.893 18.984 9.371 1.00 36.66 A O
6
- ATOM 5 CB ALA A 2 -24.600 17.486 10.497 1.00 43.46 A C
7
- ATOM 6 N THR A 3 -25.281 19.984 8.158 1.00 41.35 A N
8
- ATOM 7 CA THR A 3 -26.121 20.240 6.987 1.00 35.85 A C
9
- ATOM 8 C THR A 3 -25.365 19.955 5.660 1.00 21.91 A C
10
- ATOM 9 O THR A 3 -24.135 19.954 5.637 1.00 26.37 A O
11
- ATOM 10 CB THR A 3 -26.588 21.678 6.924 1.00 39.83 A C
12
- ATOM 11 CG2 THR A 3 -25.418 22.634 6.805 1.00 40.13 A C
13
- ATOM 12 OG1 THR A 3 -27.435 21.822 5.778 1.00 50.76 A O
14
- ATOM 13 N VAL A 4 -26.132 19.660 4.607 1.00 26.20 A N
15
- ATOM 14 CA VAL A 4 -25.522 19.282 3.298 1.00 25.94 A C
16
- ATOM 15 C VAL A 4 -24.704 20.477 2.791 1.00 27.57 A C
17
- ATOM 16 O VAL A 4 -23.628 20.357 2.217 1.00 23.07 A O
18
- ATOM 17 CB VAL A 4 -26.551 18.794 2.224 1.00 29.08 A C
19
- ATOM 18 CG1 VAL A 4 -27.545 19.928 1.818 1.00 29.34 A C
20
- ATOM 19 CG2 VAL A 4 -25.802 18.326 0.994 1.00 27.75 A C
21
- ATOM 20 N GLN A 5 -25.188 21.669 3.100 1.00 26.53 A N
22
- ATOM 21 CA GLN A 5 -24.465 22.906 2.753 1.00 29.52 A C
23
- ATOM 22 C GLN A 5 -23.024 23.009 3.299 1.00 24.80 A C
24
- ATOM 23 O GLN A 5 -22.125 23.630 2.644 1.00 26.09 A O
25
- ATOM 24 CB GLN A 5 -25.304 24.130 3.213 1.00 34.85 A C
26
- ATOM 25 CG GLN A 5 -26.577 24.394 2.359 1.00 45.44 A C
27
- ATOM 26 CD GLN A 5 -27.761 23.396 2.592 1.00 52.97 A C
28
- ATOM 27 NE2 GLN A 5 -28.531 23.129 1.526 1.00 59.12 A N
29
- ATOM 28 OE1 GLN A 5 -27.977 22.895 3.704 1.00 52.34 A O
30
- ATOM 29 N GLN A 6 -22.736 22.371 4.452 1.00 25.74 A N
31
- ATOM 30 CA GLN A 6 -21.381 22.383 5.023 1.00 28.09 A C
32
- ATOM 31 C GLN A 6 -20.355 21.642 4.163 1.00 25.73 A C
33
- ATOM 32 O GLN A 6 -19.130 21.792 4.335 1.00 25.12 A O
34
- ATOM 33 CB GLN A 6 -21.350 21.775 6.447 1.00 29.86 A C
35
- ATOM 34 CG GLN A 6 -22.075 22.598 7.515 1.00 34.70 A C
36
- ATOM 35 CD GLN A 6 -22.314 21.811 8.828 1.00 39.80 A C
37
- ATOM 36 NE2 GLN A 6 -22.764 22.527 9.867 1.00 54.42 A N
38
- ATOM 37 OE1 GLN A 6 -22.081 20.588 8.907 1.00 40.44 A O
39
- ATOM 38 N LEU A 7 -20.857 20.848 3.201 1.00 23.38 A N
40
- ATOM 39 CA LEU A 7 -20.005 20.088 2.273 1.00 22.12 A C
41
- ATOM 40 C LEU A 7 -19.610 20.905 1.026 1.00 20.96 A C
42
- ATOM 41 O LEU A 7 -18.728 20.484 0.288 1.00 19.22 A O
43
- ATOM 42 CB LEU A 7 -20.709 18.806 1.781 1.00 17.50 A C
44
- ATOM 43 CG LEU A 7 -21.115 17.781 2.822 1.00 18.36 A C
45
- ATOM 44 CD1 LEU A 7 -21.709 16.461 2.245 1.00 20.81 A C
46
- ATOM 45 CD2 LEU A 7 -19.924 17.538 3.695 1.00 19.57 A C
47
- ATOM 46 N GLU A 8 -20.183 22.100 0.843 1.00 19.61 A N
48
- ATOM 47 CA GLU A 8 -19.848 22.901 -0.344 1.00 17.31 A C
49
- ATOM 48 C GLU A 8 -18.400 23.330 -0.469 1.00 18.10 A C
50
- ATOM 49 O GLU A 8 -17.749 23.673 0.535 1.00 21.53 A O
51
- ATOM 50 CB GLU A 8 -20.713 24.128 -0.385 1.00 21.98 A C
52
- ATOM 51 CG GLU A 8 -22.056 23.965 -0.877 1.00 23.26 A C
53
- ATOM 52 CD GLU A 8 -22.639 25.316 -1.387 1.00 26.61 A C
54
- ATOM 53 OE1 GLU A 8 -22.673 26.313 -0.558 1.00 23.21 A O
55
- ATOM 54 OE2 GLU A 8 -22.967 25.420 -2.596 1.00 21.55 A O
56
- ATOM 55 N GLY A 9 -17.944 23.426 -1.723 1.00 19.93 A N
57
- ATOM 56 CA GLY A 9 -16.655 24.017 -2.040 1.00 20.95 A C
58
- ATOM 57 C GLY A 9 -15.840 23.173 -2.944 1.00 19.92 A C
59
- ATOM 58 O GLY A 9 -16.308 22.115 -3.388 1.00 17.07 A O
60
- ATOM 59 N ARG A 10 -14.591 23.591 -3.120 1.00 18.89 A N
61
- ATOM 60 CA ARG A 10 -13.592 22.856 -3.898 1.00 20.44 A C
62
- ATOM 61 C ARG A 10 -12.641 22.186 -2.912 1.00 22.65 A C
63
- ATOM 62 O ARG A 10 -12.085 22.818 -1.984 1.00 24.38 A O
64
- ATOM 63 CB ARG A 10 -12.811 23.755 -4.838 1.00 20.02 A C
65
- ATOM 64 CG ARG A 10 -11.798 23.041 -5.706 1.00 21.69 A C
66
- ATOM 65 CD ARG A 10 -11.008 24.068 -6.621 1.00 22.39 A C
67
- ATOM 66 NE ARG A 10 -11.750 24.324 -7.839 1.00 21.57 A N
68
- ATOM 67 CZ ARG A 10 -11.675 23.562 -8.938 1.00 19.70 A C
69
- ATOM 68 NH1 ARG A 10 -10.909 22.450 -8.938 1.00 19.80 A N
70
- ATOM 69 NH2 ARG A 10 -12.439 23.832 -10.001 1.00 21.19 A N
71
- ATOM 70 N TRP A 11 -12.502 20.875 -3.080 1.00 19.13 A N
72
- ATOM 71 CA TRP A 11 -11.752 20.050 -2.129 1.00 19.50 A C
73
- ATOM 72 C TRP A 11 -10.701 19.290 -2.936 1.00 20.38 A C
74
- ATOM 73 O TRP A 11 -10.941 18.915 -4.071 1.00 21.62 A O
75
- ATOM 74 CB TRP A 11 -12.690 19.070 -1.438 1.00 18.29 A C
76
- ATOM 75 CG TRP A 11 -13.808 19.633 -0.688 1.00 18.29 A C
77
- ATOM 76 CD1 TRP A 11 -15.068 19.888 -1.162 1.00 18.29 A C
78
- ATOM 77 CD2 TRP A 11 -13.831 19.902 0.693 1.00 17.54 A C
79
- ATOM 78 CE2 TRP A 11 -15.121 20.333 0.998 1.00 18.97 A C
80
- ATOM 79 CE3 TRP A 11 -12.896 19.763 1.713 1.00 19.93 A C
81
- ATOM 80 NE1 TRP A 11 -15.857 20.317 -0.173 1.00 20.22 A N
82
- ATOM 81 CZ2 TRP A 11 -15.496 20.663 2.243 1.00 20.96 A C
83
- ATOM 82 CZ3 TRP A 11 -13.283 20.140 2.986 1.00 20.59 A C
84
- ATOM 83 CH2 TRP A 11 -14.560 20.574 3.217 1.00 21.44 A C
85
- ATOM 84 N ARG A 12 -9.518 19.102 -2.367 1.00 21.36 A N
86
- ATOM 85 CA ARG A 12 -8.387 18.500 -3.039 1.00 22.19 A C
87
- ATOM 86 C ARG A 12 -7.993 17.173 -2.359 1.00 21.51 A C
88
- ATOM 87 O ARG A 12 -7.899 17.129 -1.127 1.00 19.71 A O
89
- ATOM 88 CB ARG A 12 -7.163 19.455 -2.982 1.00 30.66 A C
90
- ATOM 89 CG ARG A 12 -6.034 19.015 -3.872 1.00 36.39 A C
91
- ATOM 90 CD ARG A 12 -4.954 20.085 -3.907 1.00 47.74 A C
92
- ATOM 91 NE ARG A 12 -4.232 20.094 -2.630 1.00 59.04 A N
93
- ATOM 92 CZ ARG A 12 -3.324 19.178 -2.259 1.00 66.98 A C
94
- ATOM 93 NH1 ARG A 12 -2.735 19.271 -1.067 1.00 71.36 A N
95
- ATOM 94 NH2 ARG A 12 -2.996 18.160 -3.062 1.00 67.34 A N
96
- ATOM 95 N LEU A 13 -7.779 16.129 -3.149 1.00 20.07 A N
97
- ATOM 96 CA LEU A 13 -7.461 14.787 -2.603 1.00 19.76 A C
98
- ATOM 97 C LEU A 13 -6.080 14.786 -1.935 1.00 19.89 A C
99
- ATOM 98 O LEU A 13 -5.121 15.188 -2.566 1.00 22.27 A O
100
- ATOM 99 CB LEU A 13 -7.486 13.680 -3.668 1.00 19.51 A C
101
- ATOM 100 CG LEU A 13 -7.208 12.258 -3.138 1.00 20.93 A C
102
- ATOM 101 CD1 LEU A 13 -8.310 11.604 -2.288 1.00 21.45 A C
103
- ATOM 102 CD2 LEU A 13 -6.860 11.345 -4.284 1.00 21.35 A C
104
- ATOM 103 N VAL A 14 -6.048 14.424 -0.656 1.00 21.44 A N
105
- ATOM 104 CA VAL A 14 -4.773 14.337 0.062 1.00 23.38 A C
106
- ATOM 105 C VAL A 14 -4.427 12.933 0.499 1.00 23.65 A C
107
- ATOM 106 O VAL A 14 -3.253 12.682 0.765 1.00 26.16 A O
108
- ATOM 107 CB VAL A 14 -4.720 15.361 1.263 1.00 21.66 A C
109
- ATOM 108 CG1 VAL A 14 -4.795 16.835 0.753 1.00 24.79 A C
110
- ATOM 109 CG2 VAL A 14 -5.778 15.153 2.309 1.00 26.49 A C
111
- ATOM 110 N ASP A 15 -5.394 12.011 0.610 1.00 20.37 A N
112
- ATOM 111 CA ASP A 15 -5.091 10.626 0.998 1.00 22.16 A C
113
- ATOM 112 C ASP A 15 -6.090 9.650 0.422 1.00 20.16 A C
114
- ATOM 113 O ASP A 15 -7.231 10.018 0.321 1.00 20.37 A O
115
- ATOM 114 CB ASP A 15 -5.093 10.490 2.505 1.00 22.28 A C
116
- ATOM 115 CG ASP A 15 -4.416 9.171 2.961 1.00 27.97 A C
117
- ATOM 116 OD1 ASP A 15 -3.161 9.124 2.967 1.00 36.20 A O
118
- ATOM 117 OD2 ASP A 15 -5.131 8.171 3.216 1.00 36.49 A O
119
- ATOM 118 N SER A 16 -5.638 8.505 -0.084 1.00 20.65 A N
120
- ATOM 119 CA SER A 16 -6.514 7.403 -0.553 1.00 18.93 A C
121
- ATOM 120 C SER A 16 -6.117 6.058 0.018 1.00 20.65 A C
122
- ATOM 121 O SER A 16 -4.953 5.716 0.006 1.00 22.39 A O
123
- ATOM 122 CB SER A 16 -6.433 7.302 -2.075 1.00 20.29 A C
124
- ATOM 123 OG SER A 16 -7.442 6.484 -2.666 1.00 20.98 A O
125
- ATOM 124 N LYS A 17 -7.084 5.249 0.469 1.00 20.32 A N
126
- ATOM 125 CA LYS A 17 -6.826 3.858 0.808 1.00 21.65 A C
127
- ATOM 126 C LYS A 17 -7.944 2.995 0.251 1.00 17.88 A C
128
- ATOM 127 O LYS A 17 -9.098 3.326 0.390 1.00 18.34 A O
129
- ATOM 128 CB LYS A 17 -6.618 3.630 2.310 1.00 27.65 A C
130
- ATOM 129 CG LYS A 17 -7.753 3.950 3.237 1.00 38.87 A C
131
- ATOM 130 CD LYS A 17 -7.664 3.048 4.482 1.00 46.72 A C
132
- ATOM 131 CE LYS A 17 -8.387 3.626 5.716 1.00 53.45 A C
133
- ATOM 132 NZ LYS A 17 -7.991 2.895 6.997 1.00 54.70 A N
134
- ATOM 133 N GLY A 18 -7.594 1.894 -0.401 1.00 18.39 A N
135
- ATOM 134 CA GLY A 18 -8.530 0.914 -0.907 1.00 17.07 A C
136
- ATOM 135 C GLY A 18 -9.173 1.162 -2.269 1.00 15.62 A C
137
- ATOM 136 O GLY A 18 -9.935 0.350 -2.744 1.00 16.85 A O
138
- ATOM 137 N PHE A 19 -8.800 2.291 -2.918 1.00 16.46 A N
139
- ATOM 138 CA PHE A 19 -9.469 2.714 -4.149 1.00 16.83 A C
140
- ATOM 139 C PHE A 19 -9.237 1.744 -5.293 1.00 16.69 A C
141
- ATOM 140 O PHE A 19 -10.166 1.405 -5.999 1.00 18.08 A O
142
- ATOM 141 CB PHE A 19 -9.121 4.171 -4.497 1.00 17.42 A C
143
- ATOM 142 CG PHE A 19 -9.912 4.707 -5.707 1.00 17.51 A C
144
- ATOM 143 CD1 PHE A 19 -11.292 4.828 -5.658 1.00 20.16 A C
145
- ATOM 144 CD2 PHE A 19 -9.256 5.092 -6.862 1.00 19.75 A C
146
- ATOM 145 CE1 PHE A 19 -12.002 5.331 -6.733 1.00 20.93 A C
147
- ATOM 146 CE2 PHE A 19 -9.964 5.668 -7.909 1.00 20.10 A C
148
- ATOM 147 CZ PHE A 19 -11.322 5.677 -7.877 1.00 18.41 A C
149
- ATOM 148 N ASP A 20 -7.975 1.316 -5.491 1.00 20.49 A N
150
- ATOM 149 CA ASP A 20 -7.701 0.364 -6.521 1.00 18.63 A C
151
- ATOM 150 C ASP A 20 -8.490 -0.927 -6.337 1.00 17.20 A C
152
- ATOM 151 O ASP A 20 -9.071 -1.437 -7.259 1.00 17.76 A O
153
- ATOM 152 CB ASP A 20 -6.201 0.098 -6.655 1.00 20.74 A C
154
- ATOM 153 CG ASP A 20 -5.857 -0.653 -7.938 1.00 28.96 A C
155
- ATOM 154 OD1 ASP A 20 -6.251 -0.207 -9.032 1.00 32.65 A O
156
- ATOM 155 OD2 ASP A 20 -5.224 -1.715 -7.795 1.00 35.50 A O
157
- ATOM 156 N GLU A 21 -8.557 -1.426 -5.110 1.00 18.40 A N
158
- ATOM 157 CA GLU A 21 -9.400 -2.597 -4.819 1.00 18.06 A C
159
- ATOM 158 C GLU A 21 -10.899 -2.407 -5.118 1.00 14.83 A C
160
- ATOM 159 O GLU A 21 -11.539 -3.253 -5.638 1.00 16.16 A O
161
- ATOM 160 CB GLU A 21 -9.202 -3.066 -3.407 1.00 20.36 A C
162
- ATOM 161 CG GLU A 21 -7.778 -3.695 -3.219 1.00 29.45 A C
163
- ATOM 162 CD GLU A 21 -7.471 -4.841 -4.267 1.00 38.43 A C
164
- ATOM 163 OE1 GLU A 21 -8.371 -5.699 -4.511 1.00 38.37 A O
165
- ATOM 164 OE2 GLU A 21 -6.336 -4.877 -4.847 1.00 49.98 A O
166
- ATOM 165 N TYR A 22 -11.426 -1.247 -4.759 1.00 14.46 A N
167
- ATOM 166 CA TYR A 22 -12.825 -0.885 -5.078 1.00 13.54 A C
168
- ATOM 167 C TYR A 22 -13.039 -0.926 -6.614 1.00 14.75 A C
169
- ATOM 168 O TYR A 22 -14.024 -1.497 -7.131 1.00 15.76 A O
170
- ATOM 169 CB TYR A 22 -13.142 0.495 -4.431 1.00 14.59 A C
171
- ATOM 170 CG TYR A 22 -14.488 0.995 -4.753 1.00 15.29 A C
172
- ATOM 171 CD1 TYR A 22 -15.617 0.398 -4.234 1.00 15.05 A C
173
- ATOM 172 CD2 TYR A 22 -14.665 2.070 -5.591 1.00 14.29 A C
174
- ATOM 173 CE1 TYR A 22 -16.915 0.871 -4.565 1.00 18.97 A C
175
- ATOM 174 CE2 TYR A 22 -15.913 2.542 -5.933 1.00 18.22 A C
176
- ATOM 175 CZ TYR A 22 -17.039 1.973 -5.398 1.00 17.06 A C
177
- ATOM 176 OH TYR A 22 -18.278 2.483 -5.755 1.00 18.46 A O
178
- ATOM 177 N MET A 23 -12.080 -0.325 -7.352 1.00 15.87 A N
179
- ATOM 178 CA MET A 23 -12.216 -0.300 -8.789 1.00 14.93 A C
180
- ATOM 179 C MET A 23 -12.161 -1.721 -9.377 1.00 15.30 A C
181
- ATOM 180 O MET A 23 -12.893 -2.016 -10.291 1.00 15.71 A O
182
- ATOM 181 CB MET A 23 -11.149 0.566 -9.450 1.00 17.17 A C
183
- ATOM 182 CG MET A 23 -11.304 2.060 -9.278 1.00 17.48 A C
184
- ATOM 183 SD MET A 23 -10.181 3.011 -10.424 1.00 20.71 A S
185
- ATOM 184 CE MET A 23 -8.626 2.611 -9.634 1.00 20.22 A C
186
- ATOM 185 N LYS A 24 -11.283 -2.586 -8.842 1.00 16.56 A N
187
- ATOM 186 CA LYS A 24 -11.258 -4.001 -9.234 1.00 16.04 A C
188
- ATOM 187 C LYS A 24 -12.562 -4.696 -8.915 1.00 16.12 A C
189
- ATOM 188 O LYS A 24 -13.098 -5.438 -9.735 1.00 20.48 A O
190
- ATOM 189 CB LYS A 24 -10.076 -4.706 -8.594 1.00 16.38 A C
191
- ATOM 190 CG LYS A 24 -8.811 -4.199 -9.091 1.00 18.91 A C
192
- ATOM 191 CD LYS A 24 -7.629 -5.039 -8.557 1.00 23.10 A C
193
- ATOM 192 CE LYS A 24 -6.338 -4.494 -9.084 1.00 33.56 A C
194
- ATOM 193 NZ LYS A 24 -5.140 -4.915 -8.238 1.00 39.54 A N
195
- ATOM 194 N GLU A 25 -13.178 -4.386 -7.781 1.00 15.56 A N
196
- ATOM 195 CA GLU A 25 -14.503 -4.937 -7.514 1.00 16.06 A C
197
- ATOM 196 C GLU A 25 -15.602 -4.497 -8.511 1.00 17.25 A C
198
- ATOM 197 O GLU A 25 -16.493 -5.278 -8.922 1.00 19.74 A O
199
- ATOM 198 CB GLU A 25 -14.939 -4.633 -6.035 1.00 15.19 A C
200
- ATOM 199 CG GLU A 25 -16.275 -5.109 -5.663 1.00 16.30 A C
201
- ATOM 200 CD GLU A 25 -16.382 -6.641 -5.562 1.00 16.77 A C
202
- ATOM 201 OE1 GLU A 25 -15.342 -7.340 -5.493 1.00 18.13 A O
203
- ATOM 202 OE2 GLU A 25 -17.537 -7.108 -5.572 1.00 16.65 A O
204
- ATOM 203 N LEU A 26 -15.578 -3.209 -8.856 1.00 16.43 A N
205
- ATOM 204 CA LEU A 26 -16.493 -2.673 -9.881 1.00 17.98 A C
206
- ATOM 205 C LEU A 26 -16.261 -3.392 -11.244 1.00 23.16 A C
207
- ATOM 206 O LEU A 26 -17.201 -3.623 -11.985 1.00 30.73 A O
208
- ATOM 207 CB LEU A 26 -16.257 -1.169 -10.047 1.00 18.09 A C
209
- ATOM 208 CG LEU A 26 -16.770 -0.234 -8.993 1.00 19.10 A C
210
- ATOM 209 CD1 LEU A 26 -16.301 1.193 -9.304 1.00 16.73 A C
211
- ATOM 210 CD2 LEU A 26 -18.317 -0.274 -8.822 1.00 19.09 A C
212
- ATOM 211 N GLY A 27 -15.030 -3.795 -11.537 1.00 19.05 A N
213
- ATOM 212 CA GLY A 27 -14.671 -4.450 -12.798 1.00 18.92 A C
214
- ATOM 213 C GLY A 27 -14.111 -3.463 -13.793 1.00 19.55 A C
215
- ATOM 214 O GLY A 27 -14.170 -3.630 -15.013 1.00 20.31 A O
216
- ATOM 215 N VAL A 28 -13.551 -2.385 -13.275 1.00 17.87 A N
217
- ATOM 216 CA VAL A 28 -12.893 -1.373 -14.083 1.00 18.20 A C
218
- ATOM 217 C VAL A 28 -11.658 -1.992 -14.757 1.00 16.63 A C
219
- ATOM 218 O VAL A 28 -10.829 -2.612 -14.066 1.00 18.67 A O
220
- ATOM 219 CB VAL A 28 -12.475 -0.139 -13.187 1.00 16.67 A C
221
- ATOM 220 CG1 VAL A 28 -11.744 0.955 -13.964 1.00 18.99 A C
222
- ATOM 221 CG2 VAL A 28 -13.691 0.508 -12.516 1.00 17.44 A C
223
- ATOM 222 N GLY A 29 -11.521 -1.712 -16.056 1.00 17.77 A N
224
- ATOM 223 CA GLY A 29 -10.378 -2.179 -16.851 1.00 17.15 A C
225
- ATOM 224 C GLY A 29 -9.101 -1.380 -16.596 1.00 17.02 A C
226
- ATOM 225 O GLY A 29 -9.091 -0.363 -15.898 1.00 16.63 A O
227
- ATOM 226 N ILE A 30 -8.003 -1.927 -17.081 1.00 17.86 A N
228
- ATOM 227 CA ILE A 30 -6.666 -1.488 -16.703 1.00 17.77 A C
229
- ATOM 228 C ILE A 30 -6.402 0.031 -17.084 1.00 19.04 A C
230
- ATOM 229 O ILE A 30 -5.723 0.759 -16.338 1.00 19.66 A O
231
- ATOM 230 CB ILE A 30 -5.562 -2.390 -17.320 1.00 21.57 A C
232
- ATOM 231 CG1 ILE A 30 -4.172 -1.973 -16.830 1.00 22.42 A C
233
- ATOM 232 CG2 ILE A 30 -5.569 -2.319 -18.869 1.00 24.09 A C
234
- ATOM 233 CD1 ILE A 30 -3.943 -1.937 -15.404 1.00 25.08 A C
235
- ATOM 234 N ALA A 31 -6.917 0.475 -18.226 1.00 21.41 A N
236
- ATOM 235 CA ALA A 31 -6.692 1.867 -18.667 1.00 19.92 A C
237
- ATOM 236 C ALA A 31 -7.262 2.833 -17.638 1.00 21.71 A C
238
- ATOM 237 O ALA A 31 -6.570 3.758 -17.192 1.00 20.99 A O
239
- ATOM 238 CB ALA A 31 -7.306 2.098 -20.042 1.00 21.86 A C
240
- ATOM 239 N LEU A 32 -8.507 2.600 -17.196 1.00 22.71 A N
241
- ATOM 240 CA LEU A 32 -9.090 3.471 -16.163 1.00 24.13 A C
242
- ATOM 241 C LEU A 32 -8.556 3.263 -14.736 1.00 22.86 A C
243
- ATOM 242 O LEU A 32 -8.503 4.205 -13.913 1.00 24.83 A O
244
- ATOM 243 CB LEU A 32 -10.630 3.300 -16.153 1.00 26.96 A C
245
- ATOM 244 CG LEU A 32 -11.411 4.248 -17.061 1.00 31.20 A C
246
- ATOM 245 CD1 LEU A 32 -12.917 4.103 -16.875 1.00 28.96 A C
247
- ATOM 246 CD2 LEU A 32 -11.014 5.763 -16.905 1.00 29.08 A C
248
- ATOM 247 N ARG A 33 -8.130 2.051 -14.401 1.00 19.98 A N
249
- ATOM 248 CA ARG A 33 -7.566 1.828 -13.108 1.00 19.51 A C
250
- ATOM 249 C ARG A 33 -6.234 2.555 -12.968 1.00 24.57 A C
251
- ATOM 250 O ARG A 33 -5.908 3.043 -11.909 1.00 25.49 A O
252
- ATOM 251 CB ARG A 33 -7.362 0.328 -12.807 1.00 20.46 A C
253
- ATOM 252 CG ARG A 33 -8.643 -0.458 -12.611 1.00 20.44 A C
254
- ATOM 253 CD ARG A 33 -8.415 -1.750 -11.858 1.00 19.84 A C
255
- ATOM 254 NE ARG A 33 -7.216 -2.471 -12.352 1.00 21.45 A N
256
- ATOM 255 CZ ARG A 33 -7.181 -3.280 -13.390 1.00 19.18 A C
257
- ATOM 256 NH1 ARG A 33 -8.273 -3.585 -14.055 1.00 22.60 A N
258
- ATOM 257 NH2 ARG A 33 -6.033 -3.858 -13.741 1.00 22.26 A N
259
- ATOM 258 N LYS A 34 -5.454 2.587 -14.035 1.00 24.01 A N
260
- ATOM 259 CA LYS A 34 -4.172 3.267 -13.975 1.00 23.19 A C
261
- ATOM 260 C LYS A 34 -4.400 4.759 -13.855 1.00 24.81 A C
262
- ATOM 261 O LYS A 34 -3.771 5.416 -13.036 1.00 27.12 A O
263
- ATOM 262 CB LYS A 34 -3.330 2.929 -15.215 1.00 23.16 A C
264
- ATOM 263 CG LYS A 34 -2.910 1.453 -15.240 1.00 29.29 A C
265
- ATOM 264 CD LYS A 34 -1.755 1.151 -14.308 1.00 36.35 A C
266
- ATOM 265 CE LYS A 34 -0.593 0.453 -15.095 1.00 42.90 A C
267
- ATOM 266 NZ LYS A 34 -0.107 1.309 -16.303 1.00 49.25 A N
268
- ATOM 267 N MET A 35 -5.354 5.275 -14.619 1.00 24.13 A N
269
- ATOM 268 CA AMET A 35 -5.752 6.677 -14.489 0.50 26.10 A C
270
- ATOM 269 C MET A 35 -6.164 6.961 -12.997 1.00 32.49 A C
271
- ATOM 270 O MET A 35 -5.594 7.853 -12.362 1.00 29.81 A O
272
- ATOM 271 CB AMET A 35 -6.851 7.033 -15.533 0.50 27.64 A C
273
- ATOM 272 CG AMET A 35 -6.385 7.097 -17.072 0.50 26.17 A C
274
- ATOM 273 SD AMET A 35 -7.651 7.148 -18.457 0.50 30.34 A S
275
- ATOM 274 CE AMET A 35 -8.807 8.361 -17.812 0.50 28.65 A C
276
- ATOM 275 N GLY A 36 -7.118 6.198 -12.441 1.00 33.18 A N
277
- ATOM 276 CA GLY A 36 -7.597 6.418 -11.038 1.00 33.70 A C
278
- ATOM 277 C GLY A 36 -6.536 6.231 -9.952 1.00 31.61 A C
279
- ATOM 278 O GLY A 36 -6.578 6.859 -8.887 1.00 35.99 A O
280
- ATOM 279 N ALA A 37 -5.543 5.397 -10.206 1.00 31.51 A N
281
- ATOM 280 CA ALA A 37 -4.464 5.188 -9.264 1.00 33.23 A C
282
- ATOM 281 C ALA A 37 -3.603 6.447 -9.239 1.00 36.80 A C
283
- ATOM 282 O ALA A 37 -3.063 6.796 -8.177 1.00 45.47 A O
284
- ATOM 283 CB ALA A 37 -3.623 3.949 -9.626 1.00 41.09 A C
285
- ATOM 284 N MET A 38 -3.507 7.147 -10.373 1.00 33.24 A N
286
- ATOM 285 CA MET A 38 -2.585 8.265 -10.439 1.00 39.61 A C
287
- ATOM 286 C MET A 38 -3.236 9.662 -10.479 1.00 32.99 A C
288
- ATOM 287 O MET A 38 -2.569 10.645 -10.206 1.00 34.89 A O
289
- ATOM 288 CB MET A 38 -1.473 8.036 -11.480 1.00 51.00 A C
290
- ATOM 289 CG MET A 38 -1.772 8.224 -12.947 1.00 59.67 A C
291
- ATOM 290 SD MET A 38 -0.370 7.631 -14.005 1.00 68.35 A S
292
- ATOM 291 CE MET A 38 -0.620 5.841 -13.974 1.00 51.42 A C
293
- ATOM 292 N ALA A 39 -4.532 9.773 -10.744 1.00 24.91 A N
294
- ATOM 293 CA ALA A 39 -5.176 11.083 -10.581 1.00 23.81 A C
295
- ATOM 294 C ALA A 39 -5.207 11.540 -9.089 1.00 26.72 A C
296
- ATOM 295 O ALA A 39 -5.306 10.736 -8.120 1.00 28.92 A O
297
- ATOM 296 CB ALA A 39 -6.577 11.056 -11.159 1.00 25.30 A C
298
- ATOM 297 N LYS A 40 -5.123 12.843 -8.908 1.00 26.69 A N
299
- ATOM 298 CA LYS A 40 -5.346 13.455 -7.594 1.00 28.91 A C
300
- ATOM 299 C LYS A 40 -6.374 14.545 -7.881 1.00 25.81 A C
301
- ATOM 300 O LYS A 40 -6.049 15.692 -8.070 1.00 28.70 A O
302
- ATOM 301 CB LYS A 40 -4.073 14.020 -6.982 1.00 34.28 A C
303
- ATOM 302 CG LYS A 40 -3.046 12.942 -6.568 1.00 42.85 A C
304
- ATOM 303 CD LYS A 40 -1.748 13.589 -6.067 1.00 49.22 A C
305
- ATOM 304 CE LYS A 40 -0.669 12.556 -5.660 1.00 51.18 A C
306
- ATOM 305 NZ LYS A 40 0.655 13.235 -5.306 1.00 55.79 A N
307
- ATOM 306 N PRO A 41 -7.636 14.142 -7.927 1.00 23.86 A N
308
- ATOM 307 CA PRO A 41 -8.672 15.057 -8.344 1.00 24.13 A C
309
- ATOM 308 C PRO A 41 -9.005 16.067 -7.270 1.00 21.11 A C
310
- ATOM 309 O PRO A 41 -8.733 15.863 -6.044 1.00 21.46 A O
311
- ATOM 310 CB PRO A 41 -9.873 14.111 -8.563 1.00 26.05 A C
312
- ATOM 311 CG PRO A 41 -9.604 12.968 -7.711 1.00 27.91 A C
313
- ATOM 312 CD PRO A 41 -8.158 12.793 -7.688 1.00 26.09 A C
314
- ATOM 313 N ASP A 42 -9.636 17.156 -7.708 1.00 20.99 A N
315
- ATOM 314 CA ASP A 42 -10.460 17.948 -6.822 1.00 18.62 A C
316
- ATOM 315 C ASP A 42 -11.903 17.503 -6.948 1.00 18.58 A C
317
- ATOM 316 O ASP A 42 -12.360 17.133 -8.037 1.00 20.20 A O
318
- ATOM 317 CB ASP A 42 -10.455 19.448 -7.196 1.00 20.31 A C
319
- ATOM 318 CG ASP A 42 -9.154 20.183 -6.809 1.00 22.06 A C
320
- ATOM 319 OD1 ASP A 42 -8.160 19.543 -6.370 1.00 24.96 A O
321
- ATOM 320 OD2 ASP A 42 -9.135 21.456 -6.955 1.00 25.24 A O
322
- ATOM 321 N ACYS A 43 -12.610 17.592 -5.818 0.70 16.58 A N
323
- ATOM 322 CA ACYS A 43 -14.075 17.412 -5.735 0.70 18.03 A C
324
- ATOM 323 C ACYS A 43 -14.694 18.782 -5.548 0.70 16.88 A C
325
- ATOM 324 O ACYS A 43 -14.284 19.501 -4.670 0.70 17.34 A O
326
- ATOM 325 CB ACYS A 43 -14.398 16.498 -4.569 0.70 17.45 A C
327
- ATOM 326 SG ACYS A 43 -16.131 16.058 -4.425 0.70 18.64 A S
328
- ATOM 327 N ILE A 44 -15.698 19.131 -6.350 1.00 16.08 A N
329
- ATOM 328 CA ILE A 44 -16.378 20.441 -6.201 1.00 16.94 A C
330
- ATOM 329 C ILE A 44 -17.837 20.140 -5.971 1.00 16.37 A C
331
- ATOM 330 O ILE A 44 -18.486 19.577 -6.836 1.00 16.74 A O
332
- ATOM 331 CB ILE A 44 -16.232 21.352 -7.458 1.00 17.88 A C
333
- ATOM 332 CG1 ILE A 44 -14.723 21.475 -7.856 1.00 19.48 A C
334
- ATOM 333 CG2 ILE A 44 -16.784 22.668 -7.131 1.00 19.10 A C
335
- ATOM 334 CD1 ILE A 44 -14.283 20.588 -9.066 1.00 23.13 A C
336
- ATOM 335 N ILE A 45 -18.347 20.497 -4.782 1.00 16.06 A N
337
- ATOM 336 CA ILE A 45 -19.702 20.223 -4.346 1.00 15.82 A C
338
- ATOM 337 C ILE A 45 -20.444 21.527 -4.292 1.00 17.05 A C
339
- ATOM 338 O ILE A 45 -19.983 22.497 -3.656 1.00 17.22 A O
340
- ATOM 339 CB ILE A 45 -19.683 19.496 -2.977 1.00 14.82 A C
341
- ATOM 340 CG1 ILE A 45 -18.947 18.136 -3.061 1.00 16.48 A C
342
- ATOM 341 CG2 ILE A 45 -21.155 19.409 -2.406 1.00 17.55 A C
343
- ATOM 342 CD1 ILE A 45 -18.756 17.463 -1.715 1.00 16.81 A C
344
- ATOM 343 N THR A 46 -21.517 21.653 -5.038 1.00 17.83 A N
345
- ATOM 344 CA THR A 46 -22.384 22.853 -4.847 1.00 19.95 A C
346
- ATOM 345 C THR A 46 -23.781 22.410 -4.561 1.00 20.70 A C
347
- ATOM 346 O THR A 46 -24.235 21.374 -5.044 1.00 18.25 A O
348
- ATOM 347 CB THR A 46 -22.342 23.743 -6.074 1.00 26.83 A C
349
- ATOM 348 CG2 THR A 46 -20.956 24.141 -6.432 1.00 29.94 A C
350
- ATOM 349 OG1 THR A 46 -22.797 23.019 -7.189 1.00 26.76 A O
351
- ATOM 350 N ACYS A 47 -24.462 23.157 -3.699 0.50 19.79 A N
352
- ATOM 351 CA ACYS A 47 -25.832 22.823 -3.270 0.50 22.81 A C
353
- ATOM 352 C ACYS A 47 -26.682 24.063 -3.129 0.50 21.38 A C
354
- ATOM 353 O ACYS A 47 -26.207 25.049 -2.545 0.50 23.63 A O
355
- ATOM 354 CB ACYS A 47 -25.832 22.091 -1.929 0.50 25.92 A C
356
- ATOM 355 SG ACYS A 47 -27.316 21.040 -1.665 0.50 32.61 A S
357
- ATOM 356 N ASP A 48 -27.920 24.007 -3.637 1.00 22.84 A N
358
- ATOM 357 CA ASP A 48 -28.905 25.089 -3.460 1.00 25.94 A C
359
- ATOM 358 C ASP A 48 -30.194 24.376 -3.047 1.00 23.15 A C
360
- ATOM 359 O ASP A 48 -30.876 23.798 -3.892 1.00 26.75 A O
361
- ATOM 360 CB ASP A 48 -29.114 25.804 -4.766 1.00 28.81 A C
362
- ATOM 361 CG ASP A 48 -30.048 27.040 -4.633 1.00 36.88 A C
363
- ATOM 362 OD1 ASP A 48 -30.761 27.157 -3.604 1.00 35.71 A O
364
- ATOM 363 OD2 ASP A 48 -30.060 27.874 -5.577 1.00 39.41 A O
365
- ATOM 364 N GLY A 49 -30.481 24.398 -1.750 1.00 27.44 A N
366
- ATOM 365 CA GLY A 49 -31.643 23.681 -1.234 1.00 27.20 A C
367
- ATOM 366 C GLY A 49 -31.484 22.171 -1.369 1.00 28.41 A C
368
- ATOM 367 O GLY A 49 -30.587 21.585 -0.793 1.00 27.25 A O
369
- ATOM 368 N LYS A 50 -32.363 21.540 -2.146 1.00 28.47 A N
370
- ATOM 369 CA LYS A 50 -32.268 20.090 -2.362 1.00 29.70 A C
371
- ATOM 370 C LYS A 50 -31.540 19.755 -3.672 1.00 23.79 A C
372
- ATOM 371 O LYS A 50 -31.387 18.583 -4.004 1.00 24.53 A O
373
- ATOM 372 CB LYS A 50 -33.665 19.439 -2.344 1.00 39.14 A C
374
- ATOM 373 CG LYS A 50 -34.232 19.175 -0.944 1.00 42.12 A C
375
- ATOM 374 CD LYS A 50 -35.087 17.903 -1.013 1.00 54.69 A C
376
- ATOM 375 CE LYS A 50 -35.886 17.624 0.271 1.00 67.88 A C
377
- ATOM 376 NZ LYS A 50 -36.623 16.302 0.193 1.00 66.58 A N
378
- ATOM 377 N ASN A 51 -31.087 20.770 -4.396 1.00 23.99 A N
379
- ATOM 378 CA ASN A 51 -30.382 20.562 -5.656 1.00 22.90 A C
380
- ATOM 379 C ASN A 51 -28.882 20.443 -5.341 1.00 20.05 A C
381
- ATOM 380 O ASN A 51 -28.339 21.200 -4.545 1.00 23.71 A O
382
- ATOM 381 CB ASN A 51 -30.681 21.689 -6.610 1.00 26.89 A C
383
- ATOM 382 CG ASN A 51 -32.189 21.710 -7.029 1.00 30.02 A C
384
- ATOM 383 ND2 ASN A 51 -32.661 22.858 -7.456 1.00 43.48 A N
385
- ATOM 384 OD1 ASN A 51 -32.900 20.696 -6.904 1.00 34.49 A O
386
- ATOM 385 N LEU A 52 -28.248 19.412 -5.857 1.00 15.80 A N
387
- ATOM 386 CA LEU A 52 -26.850 19.082 -5.587 1.00 17.09 A C
388
- ATOM 387 C LEU A 52 -26.123 18.861 -6.912 1.00 17.31 A C
389
- ATOM 388 O LEU A 52 -26.628 18.169 -7.781 1.00 18.87 A O
390
- ATOM 389 CB LEU A 52 -26.788 17.780 -4.762 1.00 17.05 A C
391
- ATOM 390 CG LEU A 52 -25.486 17.017 -4.535 1.00 17.84 A C
392
- ATOM 391 CD1 LEU A 52 -24.672 17.808 -3.506 1.00 19.43 A C
393
- ATOM 392 CD2 LEU A 52 -25.658 15.585 -4.020 1.00 23.03 A C
394
- ATOM 393 N THR A 53 -24.931 19.416 -7.014 1.00 15.88 A N
395
- ATOM 394 CA THR A 53 -24.007 19.024 -8.054 1.00 18.02 A C
396
- ATOM 395 C THR A 53 -22.692 18.592 -7.474 1.00 15.73 A C
397
- ATOM 396 O THR A 53 -22.185 19.224 -6.532 1.00 14.76 A O
398
- ATOM 397 CB THR A 53 -23.758 20.160 -9.106 1.00 19.74 A C
399
- ATOM 398 CG2 THR A 53 -22.797 19.709 -10.251 1.00 20.83 A C
400
- ATOM 399 OG1 THR A 53 -25.022 20.512 -9.709 1.00 22.67 A O
401
- ATOM 400 N ILE A 54 -22.147 17.458 -7.978 1.00 14.58 A N
402
- ATOM 401 CA ILE A 54 -20.821 16.990 -7.610 1.00 16.32 A C
403
- ATOM 402 C ILE A 54 -20.008 16.782 -8.893 1.00 15.39 A C
404
- ATOM 403 O ILE A 54 -20.368 16.012 -9.763 1.00 16.53 A O
405
- ATOM 404 CB ILE A 54 -20.807 15.736 -6.764 1.00 17.60 A C
406
- ATOM 405 CG1 ILE A 54 -21.682 15.942 -5.513 1.00 21.01 A C
407
- ATOM 406 CG2 ILE A 54 -19.392 15.393 -6.403 1.00 19.54 A C
408
- ATOM 407 CD1 ILE A 54 -21.732 14.689 -4.637 1.00 20.77 A C
409
- ATOM 408 N LYS A 55 -18.934 17.564 -8.971 1.00 17.34 A N
410
- ATOM 409 CA LYS A 55 -17.982 17.511 -10.069 1.00 16.40 A C
411
- ATOM 410 C LYS A 55 -16.634 17.036 -9.519 1.00 16.21 A C
412
- ATOM 411 O LYS A 55 -16.128 17.516 -8.517 1.00 19.93 A O
413
- ATOM 412 CB LYS A 55 -17.849 18.865 -10.783 1.00 15.91 A C
414
- ATOM 413 CG LYS A 55 -16.956 18.820 -12.029 1.00 16.29 A C
415
- ATOM 414 CD LYS A 55 -16.886 20.152 -12.708 1.00 17.07 A C
416
- ATOM 415 CE LYS A 55 -16.044 20.098 -13.977 1.00 18.11 A C
417
- ATOM 416 NZ LYS A 55 -16.191 21.394 -14.746 1.00 19.16 A N
418
- ATOM 417 N THR A 56 -16.079 16.014 -10.161 1.00 18.06 A N
419
- ATOM 418 CA THR A 56 -14.760 15.517 -9.844 1.00 18.57 A C
420
- ATOM 419 C THR A 56 -13.830 15.819 -10.996 1.00 19.38 A C
421
- ATOM 420 O THR A 56 -14.102 15.459 -12.122 1.00 22.67 A O
422
- ATOM 421 CB THR A 56 -14.821 13.988 -9.683 1.00 19.65 A C
423
- ATOM 422 CG2 THR A 56 -13.414 13.416 -9.582 1.00 23.85 A C
424
- ATOM 423 OG1 THR A 56 -15.677 13.741 -8.559 1.00 25.31 A O
425
- ATOM 424 N GLU A 57 -12.736 16.546 -10.721 1.00 17.92 A N
426
- ATOM 425 CA GLU A 57 -11.973 17.190 -11.766 1.00 17.35 A C
427
- ATOM 426 C GLU A 57 -10.463 16.896 -11.606 1.00 19.59 A C
428
- ATOM 427 O GLU A 57 -9.863 17.120 -10.535 1.00 20.82 A O
429
- ATOM 428 CB GLU A 57 -12.253 18.685 -11.675 1.00 20.44 A C
430
- ATOM 429 CG GLU A 57 -11.880 19.496 -12.838 1.00 25.48 A C
431
- ATOM 430 CD GLU A 57 -12.270 20.939 -12.620 1.00 22.32 A C
432
- ATOM 431 OE1 GLU A 57 -11.646 21.519 -11.740 1.00 21.79 A O
433
- ATOM 432 OE2 GLU A 57 -13.225 21.402 -13.281 1.00 25.32 A O
434
- ATOM 433 N SER A 58 -9.894 16.376 -12.677 1.00 21.91 A N
435
- ATOM 434 CA SER A 58 -8.464 16.182 -12.819 1.00 20.92 A C
436
- ATOM 435 C SER A 58 -8.113 16.234 -14.307 1.00 19.51 A C
437
- ATOM 436 O SER A 58 -8.988 16.080 -15.148 1.00 21.59 A O
438
- ATOM 437 CB SER A 58 -8.031 14.860 -12.146 1.00 24.07 A C
439
- ATOM 438 OG SER A 58 -8.449 13.709 -12.820 1.00 24.60 A O
440
- ATOM 439 N THR A 59 -6.829 16.448 -14.582 1.00 25.79 A N
441
- ATOM 440 CA THR A 59 -6.329 16.343 -15.964 1.00 27.49 A C
442
- ATOM 441 C THR A 59 -6.663 15.013 -16.596 1.00 30.31 A C
443
- ATOM 442 O THR A 59 -7.127 14.987 -17.739 1.00 30.98 A O
444
- ATOM 443 CB THR A 59 -4.804 16.634 -16.038 1.00 29.69 A C
445
- ATOM 444 CG2 THR A 59 -4.594 18.092 -15.925 1.00 31.67 A C
446
- ATOM 445 OG1 THR A 59 -4.124 15.996 -14.945 1.00 40.20 A O
447
- ATOM 446 N LEU A 60 -6.447 13.907 -15.848 1.00 23.00 A N
448
- ATOM 447 CA LEU A 60 -6.698 12.593 -16.359 1.00 27.76 A C
449
- ATOM 448 C LEU A 60 -8.161 12.340 -16.670 1.00 28.10 A C
450
- ATOM 449 O LEU A 60 -8.500 11.936 -17.793 1.00 27.57 A O
451
- ATOM 450 CB LEU A 60 -6.129 11.522 -15.413 1.00 27.37 A C
452
- ATOM 451 CG LEU A 60 -4.603 11.334 -15.426 1.00 31.34 A C
453
- ATOM 452 CD1 LEU A 60 -4.038 10.514 -14.263 1.00 30.85 A C
454
- ATOM 453 CD2 LEU A 60 -4.246 10.640 -16.718 1.00 35.69 A C
455
- ATOM 454 N LYS A 61 -9.031 12.655 -15.702 1.00 23.88 A N
456
- ATOM 455 CA LYS A 61 -10.460 12.324 -15.793 1.00 27.31 A C
457
- ATOM 456 C LYS A 61 -11.320 13.371 -15.052 1.00 21.76 A C
458
- ATOM 457 O LYS A 61 -11.044 13.716 -13.904 1.00 20.77 A O
459
- ATOM 458 CB LYS A 61 -10.670 10.952 -15.173 1.00 30.52 A C
460
- ATOM 459 CG LYS A 61 -12.128 10.556 -14.968 1.00 34.32 A C
461
- ATOM 460 CD LYS A 61 -12.856 10.282 -16.270 1.00 37.39 A C
462
- ATOM 461 CE LYS A 61 -13.308 8.833 -16.358 1.00 36.15 A C
463
- ATOM 462 NZ LYS A 61 -14.159 8.669 -17.544 1.00 33.84 A N
464
- ATOM 463 N THR A 62 -12.394 13.826 -15.710 1.00 22.48 A N
465
- ATOM 464 CA THR A 62 -13.406 14.716 -15.051 1.00 21.83 A C
466
- ATOM 465 C THR A 62 -14.799 14.124 -15.287 1.00 21.75 A C
467
- ATOM 466 O THR A 62 -15.091 13.656 -16.372 1.00 22.77 A O
468
- ATOM 467 CB THR A 62 -13.342 16.125 -15.655 1.00 21.80 A C
469
- ATOM 468 CG2 THR A 62 -14.478 17.036 -15.208 1.00 19.54 A C
470
- ATOM 469 OG1 THR A 62 -12.109 16.741 -15.294 1.00 25.41 A O
471
- ATOM 470 N THR A 63 -15.632 14.128 -14.258 1.00 20.83 A N
472
- ATOM 471 CA THR A 63 -17.038 13.677 -14.320 1.00 21.46 A C
473
- ATOM 472 C THR A 63 -17.881 14.657 -13.466 1.00 19.49 A C
474
- ATOM 473 O THR A 63 -17.359 15.338 -12.595 1.00 20.54 A O
475
- ATOM 474 CB THR A 63 -17.239 12.263 -13.777 1.00 25.25 A C
476
- ATOM 475 CG2 THR A 63 -16.373 11.237 -14.554 1.00 30.90 A C
477
- ATOM 476 OG1 THR A 63 -16.917 12.208 -12.392 1.00 31.29 A O
478
- ATOM 477 N GLN A 64 -19.180 14.730 -13.735 1.00 19.26 A N
479
- ATOM 478 CA GLN A 64 -20.098 15.614 -13.032 1.00 19.88 A C
480
- ATOM 479 C GLN A 64 -21.450 15.004 -13.050 1.00 20.11 A C
481
- ATOM 480 O GLN A 64 -21.821 14.502 -14.095 1.00 21.20 A O
482
- ATOM 481 CB GLN A 64 -20.152 16.958 -13.777 1.00 23.74 A C
483
- ATOM 482 CG GLN A 64 -20.891 18.075 -13.081 1.00 32.15 A C
484
- ATOM 483 CD GLN A 64 -20.760 19.408 -13.801 1.00 33.99 A C
485
- ATOM 484 NE2 GLN A 64 -19.735 19.535 -14.666 1.00 34.09 A N
486
- ATOM 485 OE1 GLN A 64 -21.570 20.303 -13.600 1.00 48.73 A O
487
- ATOM 486 N PHE A 65 -22.208 15.067 -11.945 1.00 15.75 A N
488
- ATOM 487 CA PHE A 65 -23.645 14.795 -11.962 1.00 17.04 A C
489
- ATOM 488 C PHE A 65 -24.379 15.842 -11.108 1.00 15.88 A C
490
- ATOM 489 O PHE A 65 -23.813 16.516 -10.214 1.00 16.93 A O
491
- ATOM 490 CB PHE A 65 -23.960 13.375 -11.534 1.00 16.03 A C
492
- ATOM 491 CG PHE A 65 -23.751 13.089 -10.050 1.00 18.93 A C
493
- ATOM 492 CD1 PHE A 65 -24.755 13.340 -9.144 1.00 18.83 A C
494
- ATOM 493 CD2 PHE A 65 -22.536 12.609 -9.563 1.00 20.86 A C
495
- ATOM 494 CE1 PHE A 65 -24.553 13.151 -7.784 1.00 19.08 A C
496
- ATOM 495 CE2 PHE A 65 -22.340 12.384 -8.212 1.00 18.70 A C
497
- ATOM 496 CZ PHE A 65 -23.339 12.627 -7.317 1.00 21.91 A C
498
- ATOM 497 N SER A 66 -25.653 16.009 -11.425 1.00 18.37 A N
499
- ATOM 498 CA SER A 66 -26.588 16.830 -10.637 1.00 16.82 A C
500
- ATOM 499 C SER A 66 -27.820 16.030 -10.317 1.00 21.36 A C
501
- ATOM 500 O SER A 66 -28.252 15.145 -11.076 1.00 24.63 A O
502
- ATOM 501 CB SER A 66 -27.016 18.078 -11.376 1.00 19.99 A C
503
- ATOM 502 OG SER A 66 -25.908 18.845 -11.760 1.00 25.77 A O
504
- ATOM 503 N CYS A 67 -28.405 16.356 -9.163 1.00 19.03 A N
505
- ATOM 504 CA CYS A 67 -29.590 15.663 -8.724 1.00 17.22 A C
506
- ATOM 505 C CYS A 67 -30.375 16.515 -7.738 1.00 18.13 A C
507
- ATOM 506 O CYS A 67 -29.912 17.528 -7.281 1.00 18.68 A O
508
- ATOM 507 CB CYS A 67 -29.270 14.332 -8.075 1.00 16.74 A C
509
- ATOM 508 SG CYS A 67 -28.393 14.429 -6.510 1.00 20.51 A S
510
- ATOM 509 N THR A 68 -31.604 16.091 -7.499 1.00 19.11 A N
511
- ATOM 510 CA THR A 68 -32.400 16.551 -6.363 1.00 17.79 A C
512
- ATOM 511 C THR A 68 -32.317 15.516 -5.253 1.00 16.67 A C
513
- ATOM 512 O THR A 68 -32.486 14.295 -5.480 1.00 18.79 A O
514
- ATOM 513 CB THR A 68 -33.844 16.787 -6.810 1.00 17.78 A C
515
- ATOM 514 CG2 THR A 68 -34.741 17.204 -5.564 1.00 21.21 A C
516
- ATOM 515 OG1 THR A 68 -33.847 17.796 -7.792 1.00 20.07 A O
517
- ATOM 516 N LEU A 69 -31.986 15.967 -4.042 1.00 19.64 A N
518
- ATOM 517 CA LEU A 69 -31.910 15.043 -2.944 1.00 18.51 A C
519
- ATOM 518 C LEU A 69 -33.251 14.285 -2.806 1.00 20.46 A C
520
- ATOM 519 O LEU A 69 -34.313 14.885 -2.814 1.00 20.78 A O
521
- ATOM 520 CB LEU A 69 -31.587 15.795 -1.651 1.00 20.32 A C
522
- ATOM 521 CG LEU A 69 -30.216 16.454 -1.519 1.00 22.27 A C
523
- ATOM 522 CD1 LEU A 69 -30.059 17.193 -0.164 1.00 24.37 A C
524
- ATOM 523 CD2 LEU A 69 -29.086 15.470 -1.687 1.00 20.86 A C
525
- ATOM 524 N GLY A 70 -33.169 12.985 -2.625 1.00 18.50 A N
526
- ATOM 525 CA GLY A 70 -34.367 12.112 -2.485 1.00 18.12 A C
527
- ATOM 526 C GLY A 70 -34.949 11.549 -3.745 1.00 19.21 A C
528
- ATOM 527 O GLY A 70 -35.828 10.683 -3.689 1.00 23.73 A O
529
- ATOM 528 N GLU A 71 -34.545 12.091 -4.883 1.00 18.67 A N
530
- ATOM 529 CA GLU A 71 -35.067 11.683 -6.152 1.00 18.92 A C
531
- ATOM 530 C GLU A 71 -34.158 10.674 -6.898 1.00 18.31 A C
532
- ATOM 531 O GLU A 71 -32.976 10.950 -7.097 1.00 21.07 A O
533
- ATOM 532 CB GLU A 71 -35.336 12.914 -7.051 1.00 20.08 A C
534
- ATOM 533 CG GLU A 71 -35.833 12.489 -8.431 1.00 21.96 A C
535
- ATOM 534 CD GLU A 71 -35.969 13.646 -9.411 1.00 28.78 A C
536
- ATOM 535 OE1 GLU A 71 -35.681 14.808 -9.054 1.00 34.18 A O
537
- ATOM 536 OE2 GLU A 71 -36.374 13.376 -10.555 1.00 28.72 A O
538
- ATOM 537 N LYS A 72 -34.680 9.549 -7.327 1.00 17.77 A N
539
- ATOM 538 CA LYS A 72 -33.967 8.561 -8.163 1.00 17.54 A C
540
- ATOM 539 C LYS A 72 -33.615 9.175 -9.524 1.00 16.69 A C
541
- ATOM 540 O LYS A 72 -34.417 9.833 -10.175 1.00 17.39 A O
542
- ATOM 541 CB LYS A 72 -34.790 7.306 -8.397 1.00 20.33 A C
543
- ATOM 542 CG LYS A 72 -35.084 6.491 -7.137 1.00 25.97 A C
544
- ATOM 543 CD LYS A 72 -36.171 5.415 -7.333 1.00 31.83 A C
545
- ATOM 544 CE LYS A 72 -36.414 4.649 -6.000 1.00 41.52 A C
546
- ATOM 545 NZ LYS A 72 -37.690 3.833 -5.987 1.00 45.32 A N
547
- ATOM 546 N PHE A 73 -32.364 9.030 -9.956 1.00 16.29 A N
548
- ATOM 547 CA PHE A 73 -31.977 9.509 -11.274 1.00 16.95 A C
549
- ATOM 548 C PHE A 73 -30.973 8.588 -11.958 1.00 17.52 A C
550
- ATOM 549 O PHE A 73 -30.384 7.729 -11.340 1.00 14.82 A O
551
- ATOM 550 CB PHE A 73 -31.399 10.943 -11.143 1.00 14.89 A C
552
- ATOM 551 CG PHE A 73 -30.097 11.011 -10.368 1.00 15.16 A C
553
- ATOM 552 CD1 PHE A 73 -30.094 10.997 -8.968 1.00 16.02 A C
554
- ATOM 553 CD2 PHE A 73 -28.885 11.112 -11.021 1.00 16.47 A C
555
- ATOM 554 CE1 PHE A 73 -28.882 11.008 -8.270 1.00 17.04 A C
556
- ATOM 555 CE2 PHE A 73 -27.722 11.147 -10.362 1.00 15.43 A C
557
- ATOM 556 CZ PHE A 73 -27.719 11.097 -8.943 1.00 15.05 A C
558
- ATOM 557 N GLU A 74 -30.804 8.726 -13.277 1.00 14.32 A N
559
- ATOM 558 CA GLU A 74 -29.821 7.952 -14.026 1.00 15.67 A C
560
- ATOM 559 C GLU A 74 -28.481 8.655 -13.953 1.00 15.05 A C
561
- ATOM 560 O GLU A 74 -28.309 9.742 -14.477 1.00 15.15 A O
562
- ATOM 561 CB GLU A 74 -30.222 7.795 -15.507 1.00 15.72 A C
563
- ATOM 562 CG GLU A 74 -29.061 7.162 -16.263 1.00 18.37 A C
564
- ATOM 563 CD GLU A 74 -29.225 7.271 -17.808 1.00 17.58 A C
565
- ATOM 564 OE1 GLU A 74 -30.074 6.509 -18.335 1.00 24.53 A O
566
- ATOM 565 OE2 GLU A 74 -28.537 8.044 -18.468 1.00 20.63 A O
567
- ATOM 566 N GLU A 75 -27.508 8.027 -13.322 1.00 15.08 A N
568
- ATOM 567 CA GLU A 75 -26.195 8.585 -13.196 1.00 14.16 A C
569
- ATOM 568 C GLU A 75 -25.296 7.768 -14.109 1.00 15.16 A C
570
- ATOM 569 O GLU A 75 -25.235 6.530 -14.002 1.00 17.21 A O
571
- ATOM 570 CB GLU A 75 -25.673 8.412 -11.703 1.00 15.79 A C
572
- ATOM 571 CG GLU A 75 -24.251 8.888 -11.505 1.00 16.44 A C
573
- ATOM 572 CD GLU A 75 -23.627 8.573 -10.157 1.00 16.15 A C
574
- ATOM 573 OE1 GLU A 75 -24.308 7.953 -9.288 1.00 17.35 A O
575
- ATOM 574 OE2 GLU A 75 -22.418 8.898 -9.998 1.00 21.83 A O
576
- ATOM 575 N THR A 76 -24.548 8.408 -14.987 1.00 14.63 A N
577
- ATOM 576 CA THR A 76 -23.434 7.815 -15.724 1.00 14.46 A C
578
- ATOM 577 C THR A 76 -22.184 8.022 -14.903 1.00 14.51 A C
579
- ATOM 578 O THR A 76 -21.807 9.160 -14.616 1.00 17.72 A O
580
- ATOM 579 CB THR A 76 -23.315 8.425 -17.174 1.00 15.05 A C
581
- ATOM 580 CG2 THR A 76 -22.228 7.770 -17.932 1.00 16.07 A C
582
- ATOM 581 OG1 THR A 76 -24.549 8.305 -17.888 1.00 15.28 A O
583
- ATOM 582 N THR A 77 -21.543 6.911 -14.524 1.00 14.21 A N
584
- ATOM 583 CA THR A 77 -20.381 6.944 -13.639 1.00 16.18 A C
585
- ATOM 584 C THR A 77 -19.102 7.189 -14.413 1.00 15.94 A C
586
- ATOM 585 O THR A 77 -19.090 7.078 -15.626 1.00 17.96 A O
587
- ATOM 586 CB THR A 77 -20.293 5.638 -12.797 1.00 15.40 A C
588
- ATOM 587 CG2 THR A 77 -21.621 5.346 -12.038 1.00 16.12 A C
589
- ATOM 588 OG1 THR A 77 -19.960 4.513 -13.621 1.00 16.20 A O
590
- ATOM 589 N ALA A 78 -18.009 7.420 -13.672 1.00 20.55 A N
591
- ATOM 590 CA ALA A 78 -16.673 7.584 -14.292 1.00 20.22 A C
592
- ATOM 591 C ALA A 78 -16.287 6.422 -15.190 1.00 20.55 A C
593
- ATOM 592 O ALA A 78 -15.639 6.543 -16.247 1.00 21.29 A O
594
- ATOM 593 CB ALA A 78 -15.634 7.767 -13.240 1.00 16.96 A C
595
- ATOM 594 N ASP A 79 -16.656 5.232 -14.770 1.00 19.13 A N
596
- ATOM 595 CA ASP A 79 -16.288 4.029 -15.456 1.00 20.49 A C
597
- ATOM 596 C ASP A 79 -17.411 3.565 -16.398 1.00 17.93 A C
598
- ATOM 597 O ASP A 79 -17.358 2.451 -16.974 1.00 20.42 A O
599
- ATOM 598 CB ASP A 79 -15.930 2.938 -14.428 1.00 19.97 A C
600
- ATOM 599 CG ASP A 79 -17.073 2.643 -13.449 1.00 20.54 A C
601
- ATOM 600 OD1 ASP A 79 -17.561 3.621 -12.810 1.00 19.80 A O
602
- ATOM 601 OD2 ASP A 79 -17.446 1.468 -13.322 1.00 25.87 A O
603
- ATOM 602 N GLY A 80 -18.391 4.425 -16.589 1.00 17.30 A N
604
- ATOM 603 CA GLY A 80 -19.361 4.180 -17.649 1.00 18.15 A C
605
- ATOM 604 C GLY A 80 -20.626 3.358 -17.355 1.00 17.96 A C
606
- ATOM 605 O GLY A 80 -21.432 3.047 -18.270 1.00 22.74 A O
607
- ATOM 606 N ARG A 81 -20.817 2.982 -16.090 1.00 16.75 A N
608
- ATOM 607 CA ARG A 81 -22.074 2.345 -15.681 1.00 15.81 A C
609
- ATOM 608 C ARG A 81 -23.229 3.353 -15.808 1.00 16.53 A C
610
- ATOM 609 O ARG A 81 -23.050 4.536 -15.618 1.00 17.57 A O
611
- ATOM 610 CB ARG A 81 -22.025 1.849 -14.235 1.00 16.31 A C
612
- ATOM 611 CG ARG A 81 -21.062 0.733 -13.929 1.00 16.81 A C
613
- ATOM 612 CD ARG A 81 -20.863 0.457 -12.488 1.00 16.97 A C
614
- ATOM 613 NE ARG A 81 -19.967 1.446 -11.901 1.00 15.46 A N
615
- ATOM 614 CZ ARG A 81 -20.115 2.141 -10.793 1.00 16.83 A C
616
- ATOM 615 NH1 ARG A 81 -21.172 1.924 -10.000 1.00 17.43 A N
617
- ATOM 616 NH2 ARG A 81 -19.198 3.042 -10.479 1.00 18.08 A N
618
- ATOM 617 N LYS A 82 -24.416 2.885 -16.077 1.00 17.57 A N
619
- ATOM 618 CA LYS A 82 -25.621 3.711 -16.018 1.00 18.13 A C
620
- ATOM 619 C LYS A 82 -26.441 3.179 -14.831 1.00 16.28 A C
621
- ATOM 620 O LYS A 82 -27.046 2.071 -14.902 1.00 22.93 A O
622
- ATOM 621 CB LYS A 82 -26.393 3.688 -17.353 1.00 21.10 A C
623
- ATOM 622 CG LYS A 82 -25.459 4.390 -18.395 1.00 24.63 A C
624
- ATOM 623 CD LYS A 82 -26.036 4.789 -19.633 1.00 26.40 A C
625
- ATOM 624 CE LYS A 82 -24.979 5.436 -20.449 1.00 22.74 A C
626
- ATOM 625 NZ LYS A 82 -24.769 6.858 -20.260 1.00 17.99 A N
627
- ATOM 626 N THR A 83 -26.324 3.868 -13.699 1.00 15.44 A N
628
- ATOM 627 CA THR A 83 -26.876 3.397 -12.429 1.00 15.41 A C
629
- ATOM 628 C THR A 83 -28.167 4.188 -12.180 1.00 15.67 A C
630
- ATOM 629 O THR A 83 -28.363 5.294 -12.680 1.00 15.88 A O
631
- ATOM 630 CB THR A 83 -25.892 3.504 -11.240 1.00 15.74 A C
632
- ATOM 631 CG2 THR A 83 -24.553 2.871 -11.583 1.00 14.78 A C
633
- ATOM 632 OG1 THR A 83 -25.672 4.883 -10.899 1.00 17.30 A O
634
- ATOM 633 N GLN A 84 -29.066 3.580 -11.398 1.00 16.62 A N
635
- ATOM 634 CA GLN A 84 -30.117 4.311 -10.715 1.00 17.42 A C
636
- ATOM 635 C GLN A 84 -29.540 4.721 -9.373 1.00 16.31 A C
637
- ATOM 636 O GLN A 84 -29.190 3.854 -8.528 1.00 17.72 A O
638
- ATOM 637 CB GLN A 84 -31.388 3.528 -10.480 1.00 19.19 A C
639
- ATOM 638 CG GLN A 84 -32.514 4.399 -9.947 1.00 22.39 A C
640
- ATOM 639 CD GLN A 84 -33.796 3.582 -9.744 1.00 28.53 A C
641
- ATOM 640 NE2 GLN A 84 -34.809 3.791 -10.604 1.00 32.78 A N
642
- ATOM 641 OE1 GLN A 84 -33.837 2.738 -8.847 1.00 33.63 A O
643
- ATOM 642 N THR A 85 -29.400 6.011 -9.231 1.00 13.42 A N
644
- ATOM 643 CA THR A 85 -28.807 6.637 -8.064 1.00 13.58 A C
645
- ATOM 644 C THR A 85 -29.795 7.487 -7.253 1.00 15.14 A C
646
- ATOM 645 O THR A 85 -30.723 8.045 -7.805 1.00 16.73 A O
647
- ATOM 646 CB THR A 85 -27.615 7.422 -8.448 1.00 13.73 A C
648
- ATOM 647 CG2 THR A 85 -26.939 8.041 -7.168 1.00 15.30 A C
649
- ATOM 648 OG1 THR A 85 -26.669 6.537 -9.062 1.00 15.11 A O
650
- ATOM 649 N VAL A 86 -29.660 7.444 -5.924 1.00 14.74 A N
651
- ATOM 650 CA AVAL A 86 -30.347 8.401 -5.055 0.70 15.69 A C
652
- ATOM 651 C VAL A 86 -29.345 8.974 -4.053 1.00 15.71 A C
653
- ATOM 652 O VAL A 86 -28.523 8.235 -3.492 1.00 17.01 A O
654
- ATOM 653 CB AVAL A 86 -31.563 7.776 -4.244 0.70 17.32 A C
655
- ATOM 654 CG1AVAL A 86 -32.287 8.941 -3.428 0.70 18.24 A C
656
- ATOM 655 CG2AVAL A 86 -32.572 7.094 -5.106 0.70 20.71 A C
657
- ATOM 656 N CYS A 87 -29.413 10.293 -3.823 1.00 16.15 A N
658
- ATOM 657 CA CYS A 87 -28.600 10.944 -2.788 1.00 16.45 A C
659
- ATOM 658 C CYS A 87 -29.524 11.509 -1.704 1.00 16.85 A C
660
- ATOM 659 O CYS A 87 -30.573 12.049 -2.010 1.00 19.91 A O
661
- ATOM 660 CB CYS A 87 -27.788 12.062 -3.365 1.00 20.41 A C
662
- ATOM 661 SG CYS A 87 -26.536 11.548 -4.581 1.00 19.96 A S
663
- ATOM 662 N ASN A 88 -29.133 11.317 -0.447 1.00 16.83 A N
664
- ATOM 663 CA ASN A 88 -29.817 11.872 0.708 1.00 17.92 A C
665
- ATOM 664 C ASN A 88 -28.818 12.331 1.713 1.00 21.07 A C
666
- ATOM 665 O ASN A 88 -27.764 11.730 1.886 1.00 19.62 A O
667
- ATOM 666 CB ASN A 88 -30.691 10.797 1.336 1.00 21.03 A C
668
- ATOM 667 CG ASN A 88 -31.890 10.430 0.484 1.00 22.57 A C
669
- ATOM 668 ND2 ASN A 88 -31.852 9.241 -0.100 1.00 24.21 A N
670
- ATOM 669 OD1 ASN A 88 -32.858 11.195 0.386 1.00 26.78 A O
671
- ATOM 670 N PHE A 89 -29.134 13.444 2.368 1.00 20.81 A N
672
- ATOM 671 CA PHE A 89 -28.381 13.831 3.548 1.00 23.37 A C
673
- ATOM 672 C PHE A 89 -29.044 13.314 4.803 1.00 20.20 A C
674
- ATOM 673 O PHE A 89 -30.187 13.726 5.118 1.00 22.45 A O
675
- ATOM 674 CB PHE A 89 -28.202 15.332 3.614 1.00 22.18 A C
676
- ATOM 675 CG PHE A 89 -27.129 15.743 4.581 1.00 22.55 A C
677
- ATOM 676 CD1 PHE A 89 -25.800 15.685 4.211 1.00 21.50 A C
678
- ATOM 677 CD2 PHE A 89 -27.444 16.152 5.875 1.00 23.33 A C
679
- ATOM 678 CE1 PHE A 89 -24.799 15.988 5.092 1.00 24.31 A C
680
- ATOM 679 CE2 PHE A 89 -26.467 16.473 6.754 1.00 23.03 A C
681
- ATOM 680 CZ PHE A 89 -25.144 16.407 6.414 1.00 23.82 A C
682
- ATOM 681 N THR A 90 -28.347 12.417 5.501 1.00 22.69 A N
683
- ATOM 682 CA THR A 90 -28.913 11.609 6.564 1.00 25.92 A C
684
- ATOM 683 C THR A 90 -27.884 11.437 7.654 1.00 27.01 A C
685
- ATOM 684 O THR A 90 -26.799 11.067 7.350 1.00 23.23 A O
686
- ATOM 685 CB THR A 90 -29.275 10.170 6.070 1.00 30.94 A C
687
- ATOM 686 CG2 THR A 90 -30.163 9.488 7.117 1.00 29.74 A C
688
- ATOM 687 OG1 THR A 90 -29.998 10.235 4.820 1.00 32.42 A O
689
- ATOM 688 N ASP A 91 -28.260 11.685 8.919 1.00 34.53 A N
690
- ATOM 689 CA ASP A 91 -27.344 11.546 10.086 1.00 35.78 A C
691
- ATOM 690 C ASP A 91 -25.982 12.173 9.843 1.00 31.23 A C
692
- ATOM 691 O ASP A 91 -24.935 11.546 10.107 1.00 29.21 A O
693
- ATOM 692 CB ASP A 91 -27.117 10.079 10.443 1.00 45.10 A C
694
- ATOM 693 CG ASP A 91 -28.398 9.279 10.508 1.00 59.88 A C
695
- ATOM 694 OD1 ASP A 91 -29.425 9.821 10.993 1.00 67.54 A O
696
- ATOM 695 OD2 ASP A 91 -28.359 8.103 10.059 1.00 73.39 A O
697
- ATOM 696 N GLY A 92 -25.985 13.376 9.296 1.00 26.06 A N
698
- ATOM 697 CA GLY A 92 -24.765 14.141 9.110 1.00 26.89 A C
699
- ATOM 698 C GLY A 92 -23.822 13.713 7.992 1.00 26.59 A C
700
- ATOM 699 O GLY A 92 -22.672 14.125 7.977 1.00 25.80 A O
701
- ATOM 700 N ALA A 93 -24.321 12.901 7.076 1.00 21.41 A N
702
- ATOM 701 CA ALA A 93 -23.534 12.419 5.918 1.00 22.57 A C
703
- ATOM 702 C ALA A 93 -24.409 12.497 4.682 1.00 18.38 A C
704
- ATOM 703 O ALA A 93 -25.617 12.213 4.747 1.00 17.81 A O
705
- ATOM 704 CB ALA A 93 -23.071 10.966 6.132 1.00 20.68 A C
706
- ATOM 705 N LEU A 94 -23.811 12.873 3.547 1.00 17.73 A N
707
- ATOM 706 CA LEU A 94 -24.426 12.657 2.210 1.00 15.52 A C
708
- ATOM 707 C LEU A 94 -24.256 11.202 1.789 1.00 15.85 A C
709
- ATOM 708 O LEU A 94 -23.104 10.723 1.786 1.00 17.72 A O
710
- ATOM 709 CB LEU A 94 -23.777 13.557 1.148 1.00 17.71 A C
711
- ATOM 710 CG LEU A 94 -24.479 13.583 -0.202 1.00 18.43 A C
712
- ATOM 711 CD1 LEU A 94 -25.819 14.235 -0.219 1.00 21.29 A C
713
- ATOM 712 CD2 LEU A 94 -23.576 14.344 -1.135 1.00 19.62 A C
714
- ATOM 713 N VAL A 95 -25.360 10.488 1.550 1.00 16.10 A N
715
- ATOM 714 CA VAL A 95 -25.334 9.035 1.264 1.00 15.27 A C
716
- ATOM 715 C VAL A 95 -25.810 8.889 -0.161 1.00 17.31 A C
717
- ATOM 716 O VAL A 95 -26.878 9.387 -0.478 1.00 17.84 A O
718
- ATOM 717 CB VAL A 95 -26.197 8.252 2.260 1.00 15.89 A C
719
- ATOM 718 CG1 VAL A 95 -26.191 6.747 1.885 1.00 18.01 A C
720
- ATOM 719 CG2 VAL A 95 -25.692 8.506 3.698 1.00 17.34 A C
721
- ATOM 720 N GLN A 96 -24.991 8.306 -1.029 1.00 16.59 A N
722
- ATOM 721 CA GLN A 96 -25.270 8.127 -2.462 1.00 15.78 A C
723
- ATOM 722 C GLN A 96 -25.341 6.619 -2.689 1.00 16.91 A C
724
- ATOM 723 O GLN A 96 -24.378 5.889 -2.382 1.00 17.84 A O
725
- ATOM 724 CB GLN A 96 -24.171 8.739 -3.318 1.00 16.59 A C
726
- ATOM 725 CG GLN A 96 -24.279 8.541 -4.847 1.00 17.23 A C
727
- ATOM 726 CD GLN A 96 -23.095 9.119 -5.592 1.00 18.80 A C
728
- ATOM 727 NE2 GLN A 96 -23.098 8.968 -6.933 1.00 19.25 A N
729
- ATOM 728 OE1 GLN A 96 -22.170 9.671 -5.000 1.00 24.20 A O
730
- ATOM 729 N HIS A 97 -26.516 6.141 -3.028 1.00 15.94 A N
731
- ATOM 730 CA AHIS A 97 -26.716 4.699 -3.276 0.70 17.23 A C
732
- ATOM 731 C HIS A 97 -26.897 4.477 -4.785 1.00 17.22 A C
733
- ATOM 732 O HIS A 97 -27.799 5.064 -5.395 1.00 17.88 A O
734
- ATOM 733 CB AHIS A 97 -27.988 4.116 -2.599 0.70 18.89 A C
735
- ATOM 734 CG AHIS A 97 -27.878 3.885 -1.110 0.70 24.28 A C
736
- ATOM 735 CD2AHIS A 97 -28.541 4.458 -0.072 0.70 26.98 A C
737
- ATOM 736 ND1AHIS A 97 -27.052 2.924 -0.552 0.70 26.33 A N
738
- ATOM 737 CE1AHIS A 97 -27.209 2.921 0.765 0.70 22.28 A C
739
- ATOM 738 NE2AHIS A 97 -28.112 3.843 1.083 0.70 27.05 A N
740
- ATOM 739 N GLN A 98 -26.070 3.606 -5.353 1.00 14.31 A N
741
- ATOM 740 CA GLN A 98 -26.076 3.291 -6.807 1.00 14.80 A C
742
- ATOM 741 C GLN A 98 -26.478 1.854 -7.043 1.00 14.57 A C
743
- ATOM 742 O GLN A 98 -25.981 0.949 -6.357 1.00 16.81 A O
744
- ATOM 743 CB GLN A 98 -24.704 3.419 -7.454 1.00 16.42 A C
745
- ATOM 744 CG GLN A 98 -24.070 4.781 -7.372 1.00 14.79 A C
746
- ATOM 745 CD GLN A 98 -22.639 4.785 -7.885 1.00 18.62 A C
747
- ATOM 746 NE2 GLN A 98 -22.202 5.939 -8.394 1.00 20.94 A N
748
- ATOM 747 OE1 GLN A 98 -21.896 3.773 -7.777 1.00 18.84 A O
749
- ATOM 748 N GLU A 99 -27.436 1.660 -7.938 1.00 14.90 A N
750
- ATOM 749 CA GLU A 99 -27.946 0.322 -8.268 1.00 16.94 A C
751
- ATOM 750 C GLU A 99 -27.846 0.103 -9.758 1.00 16.50 A C
752
- ATOM 751 O GLU A 99 -28.311 0.957 -10.534 1.00 18.90 A O
753
- ATOM 752 CB GLU A 99 -29.405 0.163 -7.834 1.00 20.24 A C
754
- ATOM 753 CG GLU A 99 -29.534 0.212 -6.348 1.00 24.21 A C
755
- ATOM 754 CD GLU A 99 -30.933 -0.108 -5.860 1.00 34.93 A C
756
- ATOM 755 OE1 GLU A 99 -31.878 -0.197 -6.697 1.00 45.66 A O
757
- ATOM 756 OE2 GLU A 99 -31.083 -0.256 -4.628 1.00 39.55 A O
758
- ATOM 757 N TRP A 100 -27.342 -1.056 -10.160 1.00 15.25 A N
759
- ATOM 758 CA TRP A 100 -27.176 -1.371 -11.593 1.00 16.40 A C
760
- ATOM 759 C TRP A 100 -27.025 -2.884 -11.732 1.00 19.78 A C
761
- ATOM 760 O TRP A 100 -26.203 -3.518 -11.054 1.00 17.62 A O
762
- ATOM 761 CB TRP A 100 -26.023 -0.641 -12.290 1.00 18.65 A C
763
- ATOM 762 CG TRP A 100 -24.675 -1.202 -11.985 1.00 20.09 A C
764
- ATOM 763 CD1 TRP A 100 -23.916 -2.021 -12.733 1.00 19.96 A C
765
- ATOM 764 CD2 TRP A 100 -23.970 -1.048 -10.752 1.00 16.59 A C
766
- ATOM 765 CE2 TRP A 100 -22.788 -1.790 -10.842 1.00 18.89 A C
767
- ATOM 766 CE3 TRP A 100 -24.227 -0.355 -9.598 1.00 16.77 A C
768
- ATOM 767 NE1 TRP A 100 -22.781 -2.333 -12.101 1.00 22.56 A N
769
- ATOM 768 CZ2 TRP A 100 -21.855 -1.845 -9.798 1.00 16.81 A C
770
- ATOM 769 CZ3 TRP A 100 -23.308 -0.398 -8.562 1.00 17.19 A C
771
- ATOM 770 CH2 TRP A 100 -22.115 -1.131 -8.687 1.00 15.44 A C
772
- ATOM 771 N ASP A 101 -27.822 -3.444 -12.644 1.00 21.87 A N
773
- ATOM 772 CA ASP A 101 -27.699 -4.867 -13.046 1.00 21.75 A C
774
- ATOM 773 C ASP A 101 -27.763 -5.804 -11.802 1.00 19.07 A C
775
- ATOM 774 O ASP A 101 -27.088 -6.840 -11.716 1.00 22.99 A O
776
- ATOM 775 CB ASP A 101 -26.413 -5.087 -13.845 1.00 24.83 A C
777
- ATOM 776 CG ASP A 101 -26.415 -6.433 -14.627 1.00 31.80 A C
778
- ATOM 777 OD1 ASP A 101 -27.426 -6.759 -15.317 1.00 35.97 A O
779
- ATOM 778 OD2 ASP A 101 -25.376 -7.164 -14.583 1.00 33.50 A O
780
- ATOM 779 N GLY A 102 -28.601 -5.421 -10.847 1.00 18.09 A N
781
- ATOM 780 CA GLY A 102 -28.720 -6.230 -9.613 1.00 18.75 A C
782
- ATOM 781 C GLY A 102 -27.575 -6.076 -8.614 1.00 17.76 A C
783
- ATOM 782 O GLY A 102 -27.514 -6.791 -7.606 1.00 21.32 A O
784
- ATOM 783 N LYS A 103 -26.646 -5.160 -8.904 1.00 17.86 A N
785
- ATOM 784 CA LYS A 103 -25.490 -4.801 -8.062 1.00 17.54 A C
786
- ATOM 785 C LYS A 103 -25.813 -3.498 -7.307 1.00 16.67 A C
787
- ATOM 786 O LYS A 103 -26.725 -2.732 -7.672 1.00 16.99 A O
788
- ATOM 787 CB LYS A 103 -24.265 -4.497 -8.898 1.00 20.89 A C
789
- ATOM 788 CG LYS A 103 -23.852 -5.538 -9.900 1.00 26.44 A C
790
- ATOM 789 CD LYS A 103 -23.366 -6.720 -9.181 1.00 30.84 A C
791
- ATOM 790 CE LYS A 103 -24.035 -7.947 -9.674 1.00 30.96 A C
792
- ATOM 791 NZ LYS A 103 -23.802 -9.127 -8.712 1.00 35.32 A N
793
- ATOM 792 N GLU A 104 -25.078 -3.270 -6.240 1.00 15.34 A N
794
- ATOM 793 CA GLU A 104 -25.228 -2.013 -5.506 1.00 15.79 A C
795
- ATOM 794 C GLU A 104 -23.896 -1.565 -4.935 1.00 13.48 A C
796
- ATOM 795 O GLU A 104 -23.056 -2.368 -4.566 1.00 13.83 A O
797
- ATOM 796 CB GLU A 104 -26.232 -2.216 -4.359 1.00 18.28 A C
798
- ATOM 797 CG GLU A 104 -26.744 -0.959 -3.581 1.00 20.26 A C
799
- ATOM 798 CD GLU A 104 -25.889 -0.551 -2.399 1.00 21.58 A C
800
- ATOM 799 OE1 GLU A 104 -25.029 -1.366 -1.924 1.00 24.93 A O
801
- ATOM 800 OE2 GLU A 104 -26.034 0.614 -1.973 1.00 23.64 A O
802
- ATOM 801 N SER A 105 -23.747 -0.245 -4.812 1.00 14.42 A N
803
- ATOM 802 CA SER A 105 -22.596 0.399 -4.151 1.00 14.08 A C
804
- ATOM 803 C SER A 105 -23.065 1.662 -3.421 1.00 14.90 A C
805
- ATOM 804 O SER A 105 -23.985 2.327 -3.871 1.00 16.51 A O
806
- ATOM 805 CB SER A 105 -21.542 0.706 -5.175 1.00 15.40 A C
807
- ATOM 806 OG SER A 105 -20.453 1.329 -4.530 1.00 17.27 A O
808
- ATOM 807 N THR A 106 -22.486 1.920 -2.270 1.00 13.48 A N
809
- ATOM 808 CA THR A 106 -22.795 3.118 -1.473 1.00 16.59 A C
810
- ATOM 809 C THR A 106 -21.514 3.940 -1.376 1.00 15.01 A C
811
- ATOM 810 O THR A 106 -20.442 3.441 -1.069 1.00 15.32 A O
812
- ATOM 811 CB THR A 106 -23.318 2.785 -0.068 1.00 20.40 A C
813
- ATOM 812 CG2 THR A 106 -23.464 4.056 0.816 1.00 18.96 A C
814
- ATOM 813 OG1 THR A 106 -24.609 2.171 -0.196 1.00 23.78 A O
815
- ATOM 814 N ILE A 107 -21.725 5.248 -1.497 1.00 14.76 A N
816
- ATOM 815 CA ILE A 107 -20.669 6.259 -1.336 1.00 14.84 A C
817
- ATOM 816 C ILE A 107 -21.159 7.280 -0.327 1.00 15.36 A C
818
- ATOM 817 O ILE A 107 -22.223 7.885 -0.511 1.00 15.24 A O
819
- ATOM 818 CB ILE A 107 -20.394 7.025 -2.679 1.00 16.97 A C
820
- ATOM 819 CG1 ILE A 107 -19.866 6.049 -3.792 1.00 20.05 A C
821
- ATOM 820 CG2 ILE A 107 -19.375 8.172 -2.495 1.00 18.20 A C
822
- ATOM 821 CD1 ILE A 107 -20.428 6.373 -5.175 1.00 26.44 A C
823
- ATOM 822 N THR A 108 -20.420 7.503 0.749 1.00 15.55 A N
824
- ATOM 823 CA THR A 108 -20.780 8.494 1.730 1.00 15.96 A C
825
- ATOM 824 C THR A 108 -19.760 9.635 1.715 1.00 15.14 A C
826
- ATOM 825 O THR A 108 -18.562 9.411 1.485 1.00 17.44 A O
827
- ATOM 826 CB THR A 108 -20.864 7.924 3.157 1.00 15.89 A C
828
- ATOM 827 CG2 THR A 108 -21.927 6.841 3.293 1.00 16.45 A C
829
- ATOM 828 OG1 THR A 108 -19.603 7.382 3.591 1.00 18.35 A O
830
- ATOM 829 N ARG A 109 -20.204 10.838 2.068 1.00 16.78 A N
831
- ATOM 830 CA ARG A 109 -19.337 12.025 2.105 1.00 17.49 A C
832
- ATOM 831 C ARG A 109 -19.716 12.824 3.332 1.00 17.71 A C
833
- ATOM 832 O ARG A 109 -20.901 13.100 3.554 1.00 17.75 A O
834
- ATOM 833 CB ARG A 109 -19.508 12.870 0.850 1.00 17.47 A C
835
- ATOM 834 CG ARG A 109 -19.189 12.166 -0.441 1.00 17.99 A C
836
- ATOM 835 CD ARG A 109 -19.235 13.115 -1.636 1.00 17.87 A C
837
- ATOM 836 NE ARG A 109 -18.939 12.477 -2.903 1.00 19.94 A N
838
- ATOM 837 CZ ARG A 109 -19.726 11.711 -3.662 1.00 19.02 A C
839
- ATOM 838 NH1 ARG A 109 -20.934 11.363 -3.332 1.00 19.99 A N
840
- ATOM 839 NH2 ARG A 109 -19.224 11.273 -4.813 1.00 25.44 A N
841
- ATOM 840 N LYS A 110 -18.708 13.092 4.157 1.00 16.37 A N
842
- ATOM 841 CA LYS A 110 -18.910 13.673 5.487 1.00 19.43 A C
843
- ATOM 842 C LYS A 110 -17.826 14.718 5.726 1.00 18.79 A C
844
- ATOM 843 O LYS A 110 -16.699 14.604 5.262 1.00 18.59 A O
845
- ATOM 844 CB LYS A 110 -18.710 12.641 6.602 1.00 23.20 A C
846
- ATOM 845 CG LYS A 110 -19.604 11.454 6.544 1.00 27.64 A C
847
- ATOM 846 CD LYS A 110 -19.051 10.329 7.439 1.00 34.82 A C
848
- ATOM 847 CE LYS A 110 -19.914 9.047 7.293 1.00 34.11 A C
849
- ATOM 848 NZ LYS A 110 -19.296 7.851 7.952 1.00 33.75 A N
850
- ATOM 849 N LEU A 111 -18.181 15.723 6.526 1.00 21.65 A N
851
- ATOM 850 CA LEU A 111 -17.177 16.645 7.054 1.00 24.11 A C
852
- ATOM 851 C LEU A 111 -16.622 16.140 8.400 1.00 27.37 A C
853
- ATOM 852 O LEU A 111 -17.391 15.845 9.347 1.00 30.11 A O
854
- ATOM 853 CB LEU A 111 -17.810 18.046 7.173 1.00 24.83 A C
855
- ATOM 854 CG LEU A 111 -17.031 19.260 7.625 1.00 31.06 A C
856
- ATOM 855 CD1 LEU A 111 -15.908 19.597 6.660 1.00 26.55 A C
857
- ATOM 856 CD2 LEU A 111 -18.064 20.398 7.795 1.00 31.08 A C
858
- ATOM 857 N LYS A 112 -15.312 15.998 8.503 1.00 26.84 A N
859
- ATOM 858 CA LYS A 112 -14.679 15.520 9.762 1.00 29.31 A C
860
- ATOM 859 C LYS A 112 -13.425 16.366 10.004 1.00 29.20 A C
861
- ATOM 860 O LYS A 112 -12.496 16.331 9.205 1.00 25.80 A O
862
- ATOM 861 CB LYS A 112 -14.340 14.047 9.631 1.00 32.91 A C
863
- ATOM 862 CG LYS A 112 -13.784 13.345 10.880 1.00 41.30 A C
864
- ATOM 863 CD LYS A 112 -13.592 11.848 10.552 1.00 50.43 A C
865
- ATOM 864 CE LYS A 112 -13.237 10.966 11.767 1.00 64.27 A C
866
- ATOM 865 NZ LYS A 112 -13.265 9.475 11.455 1.00 65.56 A N
867
- ATOM 866 N ASP A 113 -13.381 17.108 11.114 1.00 35.21 A N
868
- ATOM 867 CA ASP A 113 -12.173 17.889 11.465 1.00 36.97 A C
869
- ATOM 868 C ASP A 113 -11.784 18.812 10.321 1.00 29.18 A C
870
- ATOM 869 O ASP A 113 -10.599 18.967 10.009 1.00 33.75 A O
871
- ATOM 870 CB ASP A 113 -10.989 16.965 11.839 1.00 38.31 A C
872
- ATOM 871 CG ASP A 113 -11.311 16.063 13.036 1.00 52.77 A C
873
- ATOM 872 OD1 ASP A 113 -12.092 16.515 13.917 1.00 56.77 A O
874
- ATOM 873 OD2 ASP A 113 -10.803 14.907 13.094 1.00 55.02 A O
875
- ATOM 874 N GLY A 114 -12.804 19.374 9.681 1.00 29.04 A N
876
- ATOM 875 CA GLY A 114 -12.624 20.261 8.535 1.00 31.34 A C
877
- ATOM 876 C GLY A 114 -12.233 19.619 7.219 1.00 25.41 A C
878
- ATOM 877 O GLY A 114 -11.979 20.339 6.261 1.00 25.94 A O
879
- ATOM 878 N LYS A 115 -12.143 18.290 7.184 1.00 22.76 A N
880
- ATOM 879 CA LYS A 115 -11.751 17.599 5.961 1.00 26.84 A C
881
- ATOM 880 C LYS A 115 -12.973 16.888 5.421 1.00 23.67 A C
882
- ATOM 881 O LYS A 115 -13.841 16.483 6.169 1.00 23.34 A O
883
- ATOM 882 CB LYS A 115 -10.660 16.590 6.227 1.00 27.05 A C
884
- ATOM 883 CG LYS A 115 -9.382 17.261 6.692 1.00 30.94 A C
885
- ATOM 884 CD LYS A 115 -8.178 16.381 6.634 1.00 32.57 A C
886
- ATOM 885 CE LYS A 115 -6.924 17.161 7.105 1.00 37.46 A C
887
- ATOM 886 NZ LYS A 115 -6.115 16.313 8.042 1.00 45.37 A N
888
- ATOM 887 N LEU A 116 -13.023 16.819 4.100 1.00 20.10 A N
889
- ATOM 888 CA LEU A 116 -14.040 15.967 3.412 1.00 18.73 A C
890
- ATOM 889 C LEU A 116 -13.552 14.519 3.405 1.00 17.22 A C
891
- ATOM 890 O LEU A 116 -12.538 14.229 2.780 1.00 16.72 A O
892
- ATOM 891 CB LEU A 116 -14.280 16.451 1.975 1.00 18.16 A C
893
- ATOM 892 CG LEU A 116 -15.389 15.645 1.225 1.00 17.43 A C
894
- ATOM 893 CD1 LEU A 116 -16.740 15.955 1.795 1.00 23.62 A C
895
- ATOM 894 CD2 LEU A 116 -15.417 16.038 -0.235 1.00 20.93 A C
896
- ATOM 895 N VAL A 117 -14.341 13.615 4.002 1.00 17.71 A N
897
- ATOM 896 CA VAL A 117 -14.034 12.183 4.033 1.00 15.60 A C
898
- ATOM 897 C VAL A 117 -15.071 11.460 3.159 1.00 16.75 A C
899
- ATOM 898 O VAL A 117 -16.277 11.534 3.391 1.00 15.67 A O
900
- ATOM 899 CB VAL A 117 -14.089 11.592 5.497 1.00 20.21 A C
901
- ATOM 900 CG1 VAL A 117 -13.746 10.174 5.539 1.00 18.37 A C
902
- ATOM 901 CG2 VAL A 117 -13.118 12.371 6.449 1.00 21.52 A C
903
- ATOM 902 N VAL A 118 -14.550 10.839 2.133 1.00 15.67 A N
904
- ATOM 903 CA VAL A 118 -15.342 10.071 1.164 1.00 15.30 A C
905
- ATOM 904 C VAL A 118 -15.070 8.569 1.359 1.00 15.35 A C
906
- ATOM 905 O VAL A 118 -13.941 8.131 1.338 1.00 18.23 A O
907
- ATOM 906 CB VAL A 118 -15.063 10.464 -0.268 1.00 16.67 A C
908
- ATOM 907 CG1 VAL A 118 -15.920 9.598 -1.280 1.00 16.82 A C
909
- ATOM 908 CG2 VAL A 118 -15.244 12.003 -0.522 1.00 16.27 A C
910
- ATOM 909 N GLU A 119 -16.140 7.815 1.601 1.00 14.60 A N
911
- ATOM 910 CA GLU A 119 -16.064 6.355 1.793 1.00 16.64 A C
912
- ATOM 911 C GLU A 119 -16.943 5.617 0.821 1.00 15.67 A C
913
- ATOM 912 O GLU A 119 -18.119 5.968 0.645 1.00 16.83 A O
914
- ATOM 913 CB GLU A 119 -16.459 6.017 3.237 1.00 15.54 A C
915
- ATOM 914 CG GLU A 119 -15.540 6.618 4.287 1.00 18.81 A C
916
- ATOM 915 CD GLU A 119 -16.089 6.526 5.698 1.00 24.30 A C
917
- ATOM 916 OE1 GLU A 119 -16.728 7.468 6.180 1.00 27.84 A O
918
- ATOM 917 OE2 GLU A 119 -15.886 5.477 6.308 1.00 24.19 A O
919
- ATOM 918 N CYS A 120 -16.395 4.561 0.204 1.00 16.38 A N
920
- ATOM 919 CA ACYS A 120 -17.113 3.774 -0.792 0.50 16.04 A C
921
- ATOM 920 C CYS A 120 -17.094 2.317 -0.424 1.00 14.52 A C
922
- ATOM 921 O CYS A 120 -16.177 1.854 0.219 1.00 16.00 A O
923
- ATOM 922 CB ACYS A 120 -16.507 3.882 -2.164 0.50 16.65 A C
924
- ATOM 923 SG ACYS A 120 -16.273 5.573 -2.683 0.50 21.83 A S
925
- ATOM 924 N VAL A 121 -18.151 1.623 -0.792 1.00 12.81 A N
926
- ATOM 925 CA VAL A 121 -18.209 0.193 -0.528 1.00 13.58 A C
927
- ATOM 926 C VAL A 121 -19.012 -0.513 -1.644 1.00 13.22 A C
928
- ATOM 927 O VAL A 121 -20.084 -0.039 -2.113 1.00 14.60 A O
929
- ATOM 928 CB VAL A 121 -18.856 -0.116 0.848 1.00 13.37 A C
930
- ATOM 929 CG1 VAL A 121 -20.201 0.497 0.984 1.00 18.66 A C
931
- ATOM 930 CG2 VAL A 121 -18.792 -1.621 1.098 1.00 14.72 A C
932
- ATOM 931 N MET A 122 -18.563 -1.695 -2.022 1.00 13.81 A N
933
- ATOM 932 CA MET A 122 -19.305 -2.647 -2.824 1.00 12.67 A C
934
- ATOM 933 C MET A 122 -18.946 -4.039 -2.330 1.00 12.53 A C
935
- ATOM 934 O MET A 122 -17.760 -4.401 -2.318 1.00 13.15 A O
936
- ATOM 935 CB MET A 122 -19.008 -2.519 -4.335 1.00 14.83 A C
937
- ATOM 936 CG MET A 122 -19.793 -3.527 -5.145 1.00 14.52 A C
938
- ATOM 937 SD MET A 122 -19.495 -3.304 -6.893 1.00 17.17 A S
939
- ATOM 938 CE MET A 122 -20.541 -4.585 -7.468 1.00 16.88 A C
940
- ATOM 939 N ASN A 123 -19.977 -4.757 -1.888 1.00 13.26 A N
941
- ATOM 940 CA ASN A 123 -19.785 -6.145 -1.467 1.00 15.32 A C
942
- ATOM 941 C ASN A 123 -18.631 -6.272 -0.470 1.00 14.23 A C
943
- ATOM 942 O ASN A 123 -17.740 -7.140 -0.574 1.00 15.05 A O
944
- ATOM 943 CB ASN A 123 -19.585 -7.024 -2.700 1.00 15.54 A C
945
- ATOM 944 CG ASN A 123 -20.777 -7.039 -3.618 1.00 17.16 A C
946
- ATOM 945 ND2 ASN A 123 -20.544 -7.390 -4.874 1.00 21.96 A N
947
- ATOM 946 OD1 ASN A 123 -21.866 -6.601 -3.272 1.00 20.59 A O
948
- ATOM 947 N ASN A 124 -18.602 -5.368 0.500 1.00 14.36 A N
949
- ATOM 948 CA ASN A 124 -17.629 -5.320 1.572 1.00 14.78 A C
950
- ATOM 949 C ASN A 124 -16.202 -4.922 1.173 1.00 16.03 A C
951
- ATOM 950 O ASN A 124 -15.293 -4.898 2.042 1.00 18.49 A O
952
- ATOM 951 CB ASN A 124 -17.617 -6.638 2.380 1.00 15.77 A C
953
- ATOM 952 CG ASN A 124 -18.915 -6.957 3.097 1.00 16.49 A C
954
- ATOM 953 ND2 ASN A 124 -19.150 -8.268 3.245 1.00 25.43 A N
955
- ATOM 954 OD1 ASN A 124 -19.698 -6.102 3.447 1.00 16.75 A O
956
- ATOM 955 N VAL A 125 -16.032 -4.548 -0.091 1.00 13.85 A N
957
- ATOM 956 CA VAL A 125 -14.774 -3.968 -0.542 1.00 13.40 A C
958
- ATOM 957 C VAL A 125 -14.812 -2.456 -0.430 1.00 14.70 A C
959
- ATOM 958 O VAL A 125 -15.689 -1.814 -0.987 1.00 17.22 A O
960
- ATOM 959 CB VAL A 125 -14.474 -4.362 -1.992 1.00 13.58 A C
961
- ATOM 960 CG1 VAL A 125 -13.169 -3.631 -2.422 1.00 12.58 A C
962
- ATOM 961 CG2 VAL A 125 -14.462 -5.894 -2.179 1.00 12.80 A C
963
- ATOM 962 N THR A 126 -13.929 -1.887 0.372 1.00 15.84 A N
964
- ATOM 963 CA THR A 126 -14.076 -0.513 0.864 1.00 14.68 A C
965
- ATOM 964 C THR A 126 -12.930 0.390 0.428 1.00 16.35 A C
966
- ATOM 965 O THR A 126 -11.817 -0.052 0.162 1.00 20.38 A O
967
- ATOM 966 CB THR A 126 -14.178 -0.465 2.429 1.00 18.66 A C
968
- ATOM 967 CG2 THR A 126 -15.368 -1.262 2.945 1.00 19.40 A C
969
- ATOM 968 OG1 THR A 126 -12.949 -0.899 3.026 1.00 23.97 A O
970
- ATOM 969 N CYS A 127 -13.228 1.684 0.396 1.00 16.97 A N
971
- ATOM 970 CA ACYS A 127 -12.236 2.702 0.163 0.50 18.98 A C
972
- ATOM 971 C CYS A 127 -12.531 3.916 1.044 1.00 17.48 A C
973
- ATOM 972 O CYS A 127 -13.690 4.144 1.393 1.00 17.41 A O
974
- ATOM 973 CB ACYS A 127 -12.269 3.011 -1.334 0.50 24.00 A C
975
- ATOM 974 SG ACYS A 127 -11.464 4.447 -1.828 0.50 28.69 A S
976
- ATOM 975 N THR A 128 -11.462 4.633 1.433 1.00 16.55 A N
977
- ATOM 976 CA THR A 128 -11.581 5.909 2.130 1.00 16.04 A C
978
- ATOM 977 C THR A 128 -10.641 6.871 1.446 1.00 16.06 A C
979
- ATOM 978 O THR A 128 -9.431 6.563 1.305 1.00 18.91 A O
980
- ATOM 979 CB THR A 128 -11.186 5.800 3.628 1.00 16.58 A C
981
- ATOM 980 CG2 THR A 128 -11.461 7.088 4.354 1.00 20.87 A C
982
- ATOM 981 OG1 THR A 128 -11.938 4.728 4.205 1.00 22.61 A O
983
- ATOM 982 N ARG A 129 -11.187 8.013 1.032 1.00 16.74 A N
984
- ATOM 983 CA ARG A 129 -10.450 9.086 0.386 1.00 16.99 A C
985
- ATOM 984 C ARG A 129 -10.702 10.380 1.190 1.00 18.85 A C
986
- ATOM 985 O ARG A 129 -11.868 10.704 1.522 1.00 18.62 A O
987
- ATOM 986 CB ARG A 129 -10.924 9.261 -1.048 1.00 18.26 A C
988
- ATOM 987 CG ARG A 129 -10.420 8.091 -1.894 1.00 22.19 A C
989
- ATOM 988 CD ARG A 129 -11.076 7.771 -3.208 1.00 24.32 A C
990
- ATOM 989 NE ARG A 129 -10.851 8.662 -4.334 1.00 25.03 A N
991
- ATOM 990 CZ ARG A 129 -9.741 8.692 -5.099 1.00 23.29 A C
992
- ATOM 991 NH1 ARG A 129 -8.638 8.026 -4.816 1.00 24.15 A N
993
- ATOM 992 NH2 ARG A 129 -9.736 9.497 -6.145 1.00 26.07 A N
994
- ATOM 993 N ILE A 130 -9.626 11.154 1.418 1.00 18.67 A N
995
- ATOM 994 CA AILE A 130 -9.696 12.331 2.290 0.50 17.53 A C
996
- ATOM 995 C ILE A 130 -9.268 13.548 1.481 1.00 17.08 A C
997
- ATOM 996 O ILE A 130 -8.247 13.471 0.747 1.00 16.12 A O
998
- ATOM 997 CB AILE A 130 -8.786 12.188 3.536 0.50 19.74 A C
999
- ATOM 998 CG1AILE A 130 -9.096 10.890 4.308 0.50 23.21 A C
1000
- ATOM 999 CG2AILE A 130 -8.891 13.417 4.429 0.50 21.09 A C
1001
- ATOM 1000 CD1AILE A 130 -7.968 10.478 5.309 0.50 21.59 A C
1002
- ATOM 1001 N TYR A 131 -10.023 14.631 1.618 1.00 17.86 A N
1003
- ATOM 1002 CA TYR A 131 -9.820 15.871 0.860 1.00 19.12 A C
1004
- ATOM 1003 C TYR A 131 -9.701 17.073 1.783 1.00 19.90 A C
1005
- ATOM 1004 O TYR A 131 -10.377 17.154 2.789 1.00 20.18 A O
1006
- ATOM 1005 CB TYR A 131 -10.967 16.116 -0.150 1.00 20.43 A C
1007
- ATOM 1006 CG TYR A 131 -11.209 15.020 -1.198 1.00 17.22 A C
1008
- ATOM 1007 CD1 TYR A 131 -11.809 13.799 -0.849 1.00 18.68 A C
1009
- ATOM 1008 CD2 TYR A 131 -10.952 15.226 -2.559 1.00 19.89 A C
1010
- ATOM 1009 CE1 TYR A 131 -12.032 12.815 -1.807 1.00 20.10 A C
1011
- ATOM 1010 CE2 TYR A 131 -11.210 14.264 -3.503 1.00 21.17 A C
1012
- ATOM 1011 CZ TYR A 131 -11.755 13.046 -3.124 1.00 20.83 A C
1013
- ATOM 1012 OH TYR A 131 -12.023 11.989 -3.989 1.00 26.50 A O
1014
- ATOM 1013 N AGLU A 132 -8.793 17.983 1.471 0.50 22.00 A N
1015
- ATOM 1014 CA AGLU A 132 -8.722 19.229 2.200 0.50 23.32 A C
1016
- ATOM 1015 C AGLU A 132 -9.235 20.376 1.349 0.50 22.43 A C
1017
- ATOM 1016 O AGLU A 132 -9.136 20.361 0.105 0.50 23.63 A O
1018
- ATOM 1017 CB AGLU A 132 -7.297 19.500 2.685 0.50 25.61 A C
1019
- ATOM 1018 CG AGLU A 132 -6.781 18.413 3.600 0.50 28.05 A C
1020
- ATOM 1019 CD AGLU A 132 -5.370 18.678 4.035 0.50 30.58 A C
1021
- ATOM 1020 OE1AGLU A 132 -4.855 19.771 3.701 0.50 30.87 A O
1022
- ATOM 1021 OE2AGLU A 132 -4.783 17.790 4.685 0.50 30.37 A O
1023
- ATOM 1022 N LYS A 133 -9.790 21.356 2.049 1.00 26.08 A N
1024
- ATOM 1023 CA LYS A 133 -10.545 22.447 1.424 1.00 30.81 A C
1025
- ATOM 1024 C LYS A 133 -9.605 23.423 0.725 1.00 28.68 A C
1026
- ATOM 1025 O LYS A 133 -8.561 23.777 1.269 1.00 32.29 A O
1027
- ATOM 1026 CB LYS A 133 -11.390 23.192 2.455 1.00 33.75 A C
1028
- ATOM 1027 CG LYS A 133 -12.410 24.112 1.808 1.00 40.11 A C
1029
- ATOM 1028 CD LYS A 133 -13.613 24.343 2.715 1.00 41.19 A C
1030
- ATOM 1029 CE LYS A 133 -14.889 24.269 1.915 1.00 43.28 A C
1031
- ATOM 1030 NZ LYS A 133 -16.009 24.884 2.673 1.00 45.51 A N
1032
- ATOM 1031 N VAL A 134 -9.982 23.846 -0.470 1.00 37.86 A N
1033
- ATOM 1032 CA VAL A 134 -9.153 24.779 -1.245 1.00 36.26 A C
1034
- ATOM 1033 C VAL A 134 -9.988 25.886 -1.863 1.00 38.44 A C
1035
- ATOM 1034 O VAL A 134 -11.063 26.218 -1.345 1.00 34.71 A O
1036
- ATOM 1035 CB VAL A 134 -8.322 24.023 -2.316 1.00 44.31 A C
1037
- ATOM 1036 CG1 VAL A 134 -7.425 22.988 -1.664 1.00 49.66 A C
1038
- ATOM 1037 CG2 VAL A 134 -9.176 23.369 -3.290 1.00 37.16 A C
1039
- TER
1040
- HETATM 1038 O DMS A 201 -20.240 1.691 4.194 1.00 16.30 B O
1041
- HETATM 1039 C1 DMS A 201 -19.209 3.949 5.406 1.00 20.05 B C
1042
- HETATM 1040 C2 DMS A 201 -19.580 3.777 2.660 1.00 18.43 B C
1043
- HETATM 1041 S DMS A 201 -20.413 3.364 4.208 1.00 19.37 B S
1044
- HETATM 1042 O1 SO4 A 202 -5.285 4.494 -4.533 1.00 34.88 C O
1045
- HETATM 1043 O2 SO4 A 202 -5.691 2.169 -3.851 1.00 25.77 C O
1046
- HETATM 1044 O3 SO4 A 202 -6.400 4.048 -2.444 1.00 21.12 C O
1047
- HETATM 1045 O4 SO4 A 202 -4.070 3.525 -2.666 1.00 35.04 C O
1048
- HETATM 1046 S SO4 A 202 -5.390 3.526 -3.366 1.00 30.80 C S
1049
- HETATM 1047 O1 SO4 A 203 -2.428 -1.621 -11.037 1.00 38.19 D O
1050
- HETATM 1048 O2 SO4 A 203 -3.868 -2.982 -12.536 1.00 39.03 D O
1051
- HETATM 1049 O3 SO4 A 203 -3.355 -3.907 -10.370 1.00 39.02 D O
1052
- HETATM 1050 O4 SO4 A 203 -4.788 -1.823 -10.603 1.00 35.64 D O
1053
- HETATM 1051 S SO4 A 203 -3.575 -2.590 -11.109 1.00 39.01 D S
1054
- CONECT 1038 1041
1055
- CONECT 1039 1041
1056
- CONECT 1040 1041
1057
- CONECT 1041 1038 1039 1040
1058
- CONECT 1042 1046
1059
- CONECT 1043 1046
1060
- CONECT 1044 1046
1061
- CONECT 1045 1046
1062
- CONECT 1046 1042 1043 1044 1045
1063
- CONECT 1047 1051
1064
- CONECT 1048 1051
1065
- CONECT 1049 1051
1066
- CONECT 1050 1051
1067
- CONECT 1051 1047 1048 1049 1050
1068
- END
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ.json DELETED
@@ -1,22 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "GSHMATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE"
7
- }
8
- },
9
- {
10
- "ligand": {
11
- "id": "Z",
12
- "smiles": "O=C(O)[C@@H]1CCCc2ccc(-c3ccc(Cl)cc3)cc21"
13
- }
14
- }
15
- ],
16
- "name": "7G04_WXZ",
17
- "modelSeeds": [
18
- 42
19
- ],
20
- "dialect": "alphafold3",
21
- "version": 1
22
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ_ligand.sdf DELETED
@@ -1,48 +0,0 @@
1
- 7G04_WXZ_F
2
- RDKit 3D
3
-
4
- 20 22 0 0 1 0 0 0 0 0999 V2000
5
- 9.2290 16.4390 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 10.5320 16.4470 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 8.7870 15.4430 0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
8
- 8.3480 17.3520 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 10.9270 17.3390 -2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 11.5070 15.5170 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 9.9600 14.7360 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 7.7210 15.8840 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 8.7440 18.2340 -2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 10.0390 18.2560 -2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 11.2860 15.1570 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 7.2330 14.8830 1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
17
- 7.1940 16.9940 1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
18
- 7.8130 19.1660 -2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 8.2280 20.4600 -3.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 6.4860 18.7510 -3.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 7.2730 21.3670 -3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.5550 19.6490 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 5.9520 20.9350 -3.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 4.7340 21.9760 -4.4240 Cl 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1 4 1 0
26
- 1 2 2 0
27
- 1 3 1 0
28
- 2 5 1 0
29
- 2 6 1 0
30
- 3 7 1 0
31
- 3 8 1 1
32
- 4 9 2 0
33
- 5 10 2 0
34
- 6 11 1 0
35
- 7 11 1 0
36
- 8 13 2 0
37
- 8 12 1 0
38
- 9 14 1 0
39
- 9 10 1 0
40
- 14 15 2 0
41
- 14 16 1 0
42
- 15 17 1 0
43
- 16 18 2 0
44
- 17 19 2 0
45
- 18 19 1 0
46
- 19 20 1 0
47
- M END
48
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ_ligand_start_conf.sdf DELETED
@@ -1,78 +0,0 @@
1
- 7G04_WXZ_F
2
- RDKit 3D
3
-
4
- 35 37 0 0 1 0 0 0 0 0999 V2000
5
- -1.2576 -0.0974 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -1.4442 -1.4181 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -2.4185 0.7434 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
8
- 0.0518 0.3944 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -0.4180 -2.2748 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -2.8570 -1.9063 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -3.6900 0.3954 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -2.1094 2.1825 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.0990 -0.4402 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 0.8585 -1.7681 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -3.6046 -0.8466 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -1.7846 2.6429 0.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.1411 3.0275 -1.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
18
- 2.4945 -0.0094 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 2.8769 1.2703 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.4876 -0.9381 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 4.2097 1.6514 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 4.8216 -0.5826 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 5.1913 0.7096 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 6.8814 1.1419 -0.0474 Cl 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.5814 0.6130 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
26
- 0.2458 1.4216 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.6525 -3.2955 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- -2.9201 -2.9128 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -3.2460 -1.9138 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- -4.5362 0.2599 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -4.0226 1.2287 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.6564 -2.4497 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -4.6090 -1.2311 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -3.0283 -0.6280 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.9733 3.6386 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 2.1396 2.0159 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.2368 -1.9679 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 4.4912 2.6821 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 5.5523 -1.3388 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1 4 1 0
41
- 1 2 2 0
42
- 1 3 1 0
43
- 2 5 1 0
44
- 2 6 1 0
45
- 3 7 1 0
46
- 3 8 1 0
47
- 4 9 2 0
48
- 5 10 2 0
49
- 6 11 1 0
50
- 7 11 1 0
51
- 8 13 2 0
52
- 8 12 1 0
53
- 9 14 1 0
54
- 9 10 1 0
55
- 14 15 2 0
56
- 14 16 1 0
57
- 15 17 1 0
58
- 16 18 2 0
59
- 17 19 2 0
60
- 18 19 1 0
61
- 19 20 1 0
62
- 3 21 1 6
63
- 4 22 1 0
64
- 5 23 1 0
65
- 6 24 1 0
66
- 6 25 1 0
67
- 7 26 1 0
68
- 7 27 1 0
69
- 10 28 1 0
70
- 11 29 1 0
71
- 11 30 1 0
72
- 12 31 1 0
73
- 15 32 1 0
74
- 16 33 1 0
75
- 17 34 1 0
76
- 18 35 1 0
77
- M END
78
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ_ligands.sdf DELETED
@@ -1,48 +0,0 @@
1
- 7G04_WXZ_F
2
- RDKit 3D
3
-
4
- 20 22 0 0 1 0 0 0 0 0999 V2000
5
- 9.2290 16.4390 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 10.5320 16.4470 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 8.7870 15.4430 0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
8
- 8.3480 17.3520 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 10.9270 17.3390 -2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 11.5070 15.5170 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 9.9600 14.7360 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 7.7210 15.8840 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 8.7440 18.2340 -2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 10.0390 18.2560 -2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 11.2860 15.1570 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 7.2330 14.8830 1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
17
- 7.1940 16.9940 1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
18
- 7.8130 19.1660 -2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 8.2280 20.4600 -3.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 6.4860 18.7510 -3.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 7.2730 21.3670 -3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.5550 19.6490 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 5.9520 20.9350 -3.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 4.7340 21.9760 -4.4240 Cl 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1 4 1 0
26
- 1 2 2 0
27
- 1 3 1 0
28
- 2 5 1 0
29
- 2 6 1 0
30
- 3 7 1 0
31
- 3 8 1 1
32
- 4 9 2 0
33
- 5 10 2 0
34
- 6 11 1 0
35
- 7 11 1 0
36
- 8 13 2 0
37
- 8 12 1 0
38
- 9 14 1 0
39
- 9 10 1 0
40
- 14 15 2 0
41
- 14 16 1 0
42
- 15 17 1 0
43
- 16 18 2 0
44
- 17 19 2 0
45
- 18 19 1 0
46
- 19 20 1 0
47
- M END
48
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY.json DELETED
@@ -1,28 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "SMAAIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQARRG"
7
- }
8
- },
9
- {
10
- "protein": {
11
- "id": "BA",
12
- "sequence": "SMEMDEKDFAADSWSLAVDSSFLQQHKKEVMKQQDVIYELIQTELHHVRTLKIMTRLFRTGMLEELHLEPGVVQGLFPCVDELSDIHTRFLSQLLERRRQALCPGSTRNFVIHRLGDLLISQFSGPSAEQMCKTYSEFCSRHSKALKLYKELYARDKRFQQFIRKVTRPAVLKRHGVQECILLVTQRITKYPLLISRILQHSHGIEEERQDLTTALGLVKELLSNVDEGIYQLEKGARLQEIYNR"
13
- }
14
- },
15
- {
16
- "ligand": {
17
- "id": "Z",
18
- "smiles": "CC(=O)Nc1ccncc1C"
19
- }
20
- }
21
- ],
22
- "name": "7G88_WKY",
23
- "modelSeeds": [
24
- 42
25
- ],
26
- "dialect": "alphafold3",
27
- "version": 1
28
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY_ligand.sdf DELETED
@@ -1,28 +0,0 @@
1
- 7G88_WKY_C
2
- RDKit 3D
3
-
4
- 11 11 0 0 0 0 0 0 0 0999 V2000
5
- 11.3860 -47.3850 16.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 6.8090 -45.9770 16.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 8.2780 -45.7010 17.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 10.5880 -46.7470 17.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 11.1540 -46.0170 18.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 12.5340 -45.9600 18.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 12.7600 -47.2890 16.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 10.7270 -48.1670 15.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 9.1660 -46.8510 17.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
14
- 13.2800 -46.5840 17.5810 N 0 0 0 0 0 0 0 0 0 0 0 0
15
- 8.6630 -44.6060 17.4830 O 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1 8 1 0
17
- 1 4 2 0
18
- 1 7 1 0
19
- 2 3 1 0
20
- 3 11 2 0
21
- 3 9 1 0
22
- 4 9 1 0
23
- 4 5 1 0
24
- 5 6 2 0
25
- 6 10 1 0
26
- 7 10 2 0
27
- M END
28
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY_ligand_start_conf.sdf DELETED
@@ -1,48 +0,0 @@
1
- 7G88_WKY_C
2
- RDKit 3D
3
-
4
- 21 21 0 0 0 0 0 0 0 0999 V2000
5
- -1.3878 0.4129 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 3.2363 0.5277 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 1.8600 0.1199 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.3997 -0.5219 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -0.6668 -1.8866 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -1.9336 -2.2652 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.6389 -0.0485 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.1034 1.8613 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 0.9229 -0.1278 -0.6839 N 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.9058 -1.3580 0.5297 N 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.5420 -0.0014 1.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.9332 0.3581 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.6073 -0.1038 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
18
- 3.3445 1.6117 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.0975 -2.6211 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
20
- -2.0977 -3.3389 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
21
- -3.3936 0.7050 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
22
- -0.3552 2.1456 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
23
- -0.8008 2.1247 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.0294 2.4387 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
25
- 1.1691 -0.0324 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
26
- 1 8 1 0
27
- 1 4 2 0
28
- 1 7 1 0
29
- 2 3 1 0
30
- 3 11 2 0
31
- 3 9 1 0
32
- 4 9 1 0
33
- 4 5 1 0
34
- 5 6 2 0
35
- 6 10 1 0
36
- 7 10 2 0
37
- 2 12 1 0
38
- 2 13 1 0
39
- 2 14 1 0
40
- 5 15 1 0
41
- 6 16 1 0
42
- 7 17 1 0
43
- 8 18 1 0
44
- 8 19 1 0
45
- 8 20 1 0
46
- 9 21 1 0
47
- M END
48
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY_ligands.sdf DELETED
@@ -1,28 +0,0 @@
1
- 7G88_WKY_C
2
- RDKit 3D
3
-
4
- 11 11 0 0 0 0 0 0 0 0999 V2000
5
- 11.3860 -47.3850 16.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 6.8090 -45.9770 16.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 8.2780 -45.7010 17.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 10.5880 -46.7470 17.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 11.1540 -46.0170 18.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 12.5340 -45.9600 18.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 12.7600 -47.2890 16.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 10.7270 -48.1670 15.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 9.1660 -46.8510 17.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
14
- 13.2800 -46.5840 17.5810 N 0 0 0 0 0 0 0 0 0 0 0 0
15
- 8.6630 -44.6060 17.4830 O 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1 8 1 0
17
- 1 4 2 0
18
- 1 7 1 0
19
- 2 3 1 0
20
- 3 11 2 0
21
- 3 9 1 0
22
- 4 9 1 0
23
- 4 5 1 0
24
- 5 6 2 0
25
- 6 10 1 0
26
- 7 10 2 0
27
- M END
28
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/posex_self_docking_set/7G9K_MPD/7G9K_MPD.json DELETED
@@ -1,22 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDGLIASLYRPEADKVAAIEGEFKLRTEQRKTFVELMKRGDLPVWLAYQVASAGITYTDRRWCFDGTTNNTIMEDSVPAEVWTKYGEKRVLKPRWMDARVCSDHAALKSFKEFAAGKR"
7
- }
8
- },
9
- {
10
- "ligand": {
11
- "id": "Z",
12
- "smiles": "C[C@H](O)CC(C)(C)O"
13
- }
14
- }
15
- ],
16
- "name": "7G9K_MPD",
17
- "modelSeeds": [
18
- 42
19
- ],
20
- "dialect": "alphafold3",
21
- "version": 1
22
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G9K_MPD/7G9K_MPD_ligand.sdf DELETED
@@ -1,21 +0,0 @@
1
- 7G9K_MPD_E
2
- RDKit 3D
3
-
4
- 8 7 0 0 1 0 0 0 0 0999 V2000
5
- -13.1110 6.6670 -29.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -13.7430 7.9870 -28.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -15.1440 7.7270 -28.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -13.1180 8.4880 -27.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -13.4880 9.0370 -30.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -14.6080 9.9820 -30.4760 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -15.5660 10.2360 -29.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -14.0570 11.2600 -31.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1 2 1 0
14
- 2 3 1 0
15
- 2 4 1 0
16
- 2 5 1 0
17
- 5 6 1 0
18
- 6 7 1 0
19
- 6 8 1 1
20
- M END
21
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G9K_MPD/7G9K_MPD_ligand_start_conf.sdf DELETED
@@ -1,49 +0,0 @@
1
- 7G9K_MPD_E
2
- RDKit 3D
3
-
4
- 22 21 0 0 1 0 0 0 0 0999 V2000
5
- -1.7039 0.6566 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -1.0158 -0.3846 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.1050 -0.0769 1.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.7786 -1.6849 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 0.3919 -0.5774 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 1.2164 0.6728 -0.0332 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- 1.3540 1.2050 1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.5910 0.3965 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -1.0748 0.9104 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.6937 0.3098 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
15
- -1.8734 1.6115 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.9745 0.8682 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
17
- -2.7634 -1.6482 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
18
- -1.1452 -2.5539 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.9062 -1.7817 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
20
- 0.8938 -1.3639 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
21
- 0.3801 -0.9476 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
22
- 0.7804 1.4621 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
23
- 1.7026 2.1227 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
24
- 3.0577 -0.4245 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.4347 -0.0460 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
26
- 3.2319 1.2741 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1 2 1 0
28
- 2 3 1 0
29
- 2 4 1 0
30
- 2 5 1 0
31
- 5 6 1 0
32
- 6 7 1 0
33
- 6 8 1 0
34
- 1 9 1 0
35
- 1 10 1 0
36
- 1 11 1 0
37
- 3 12 1 0
38
- 4 13 1 0
39
- 4 14 1 0
40
- 4 15 1 0
41
- 5 16 1 0
42
- 5 17 1 0
43
- 6 18 1 6
44
- 7 19 1 0
45
- 8 20 1 0
46
- 8 21 1 0
47
- 8 22 1 0
48
- M END
49
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G9K_MPD/7G9K_MPD_ligands.sdf DELETED
@@ -1,21 +0,0 @@
1
- 7G9K_MPD_E
2
- RDKit 3D
3
-
4
- 8 7 0 0 1 0 0 0 0 0999 V2000
5
- -13.1110 6.6670 -29.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- -13.7430 7.9870 -28.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -15.1440 7.7270 -28.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -13.1180 8.4880 -27.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -13.4880 9.0370 -30.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -14.6080 9.9820 -30.4760 C 0 0 1 0 0 0 0 0 0 0 0 0
11
- -15.5660 10.2360 -29.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- -14.0570 11.2600 -31.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1 2 1 0
14
- 2 3 1 0
15
- 2 4 1 0
16
- 2 5 1 0
17
- 5 6 1 0
18
- 6 7 1 0
19
- 6 8 1 1
20
- M END
21
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7G9K_MPD/7G9K_MPD_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/posex_self_docking_set/7GBY_L5I/7GBY_L5I.json DELETED
@@ -1,25 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": [
6
- "AA",
7
- "AB"
8
- ],
9
- "sequence": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"
10
- }
11
- },
12
- {
13
- "ligand": {
14
- "id": "Z",
15
- "smiles": "Cc1ccncc1NC(=O)[C@H](C)CC1CC1"
16
- }
17
- }
18
- ],
19
- "name": "7GBY_L5I",
20
- "modelSeeds": [
21
- 42
22
- ],
23
- "dialect": "alphafold3",
24
- "version": 1
25
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7GBY_L5I/7GBY_L5I_ligand.sdf DELETED
@@ -1,39 +0,0 @@
1
- 7GBY_L5I_E
2
- RDKit 3D
3
-
4
- 16 17 0 0 1 0 0 0 0 0999 V2000
5
- 7.3930 0.3970 17.4700 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 14.1940 -0.7640 23.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 14.4930 -1.8740 22.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 9.9070 -0.0280 21.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 7.8710 -0.0900 19.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 8.1800 -0.1210 18.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 5.8540 1.0460 19.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 10.3280 1.0290 20.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 10.6710 -0.7840 22.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 12.0940 -1.0550 21.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 13.0900 -1.6310 22.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 10.6830 0.0670 23.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 8.7540 -0.6140 20.7490 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 6.6680 0.5170 20.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 6.2870 0.6530 21.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 6.2490 0.9650 17.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 1 16 2 0
22
- 1 6 1 0
23
- 2 3 1 0
24
- 2 11 1 0
25
- 3 11 1 0
26
- 4 8 2 0
27
- 4 13 1 0
28
- 4 9 1 0
29
- 5 6 2 0
30
- 5 14 1 0
31
- 5 13 1 0
32
- 7 16 1 0
33
- 7 14 2 0
34
- 9 10 1 0
35
- 9 12 1 1
36
- 10 11 1 0
37
- 14 15 1 0
38
- M END
39
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7GBY_L5I/7GBY_L5I_ligand_start_conf.sdf DELETED
@@ -1,75 +0,0 @@
1
- 7GBY_L5I_E
2
- RDKit 3D
3
-
4
- 34 35 0 0 1 0 0 0 0 0999 V2000
5
- -3.9184 -2.5807 -0.5040 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 4.8014 0.7437 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 4.6123 -0.5772 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.1109 -0.3860 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.4546 -0.9214 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -2.7519 -2.2506 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.5243 -0.3087 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -0.2916 -0.5194 -1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 1.2024 -0.0299 0.5263 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 2.2711 0.1469 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 3.5506 0.5031 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 1.0189 1.2459 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -1.1962 -0.5787 0.8266 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.3308 0.0568 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -3.0429 1.4939 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- -4.8315 -1.6428 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 4.8259 0.7611 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.5485 1.3992 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
23
- 4.4953 -1.4298 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
24
- 5.1055 -0.7679 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
25
- -2.0367 -2.9962 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.2341 0.4493 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
27
- 1.5246 -0.8270 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- 1.9725 0.9138 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- 2.3736 -0.8165 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 3.4025 1.0571 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1.0573 2.1479 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -0.0160 1.2261 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.6852 1.2933 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -1.1198 -0.4850 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.3981 1.7026 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -3.9703 2.0964 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -2.4594 1.8562 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.7600 -1.9755 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 1 16 2 0
40
- 1 6 1 0
41
- 2 3 1 0
42
- 2 11 1 0
43
- 3 11 1 0
44
- 4 8 2 0
45
- 4 13 1 0
46
- 4 9 1 0
47
- 5 6 2 0
48
- 5 14 1 0
49
- 5 13 1 0
50
- 7 16 1 0
51
- 7 14 2 0
52
- 9 10 1 0
53
- 9 12 1 0
54
- 10 11 1 0
55
- 14 15 1 0
56
- 2 17 1 0
57
- 2 18 1 0
58
- 3 19 1 0
59
- 3 20 1 0
60
- 6 21 1 0
61
- 7 22 1 0
62
- 9 23 1 1
63
- 10 24 1 0
64
- 10 25 1 0
65
- 11 26 1 0
66
- 12 27 1 0
67
- 12 28 1 0
68
- 12 29 1 0
69
- 13 30 1 0
70
- 15 31 1 0
71
- 15 32 1 0
72
- 15 33 1 0
73
- 16 34 1 0
74
- M END
75
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7GBY_L5I/7GBY_L5I_ligands.sdf DELETED
@@ -1,39 +0,0 @@
1
- 7GBY_L5I_E
2
- RDKit 3D
3
-
4
- 16 17 0 0 1 0 0 0 0 0999 V2000
5
- 7.3930 0.3970 17.4700 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 14.1940 -0.7640 23.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 14.4930 -1.8740 22.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 9.9070 -0.0280 21.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 7.8710 -0.0900 19.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 8.1800 -0.1210 18.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 5.8540 1.0460 19.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 10.3280 1.0290 20.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- 10.6710 -0.7840 22.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
14
- 12.0940 -1.0550 21.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 13.0900 -1.6310 22.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 10.6830 0.0670 23.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 8.7540 -0.6140 20.7490 N 0 0 0 0 0 0 0 0 0 0 0 0
18
- 6.6680 0.5170 20.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 6.2870 0.6530 21.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 6.2490 0.9650 17.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 1 16 2 0
22
- 1 6 1 0
23
- 2 3 1 0
24
- 2 11 1 0
25
- 3 11 1 0
26
- 4 8 2 0
27
- 4 13 1 0
28
- 4 9 1 0
29
- 5 6 2 0
30
- 5 14 1 0
31
- 5 13 1 0
32
- 7 16 1 0
33
- 7 14 2 0
34
- 9 10 1 0
35
- 9 12 1 1
36
- 10 11 1 0
37
- 14 15 1 0
38
- M END
39
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7GBY_L5I/7GBY_L5I_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3.json DELETED
@@ -1,22 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE"
7
- }
8
- },
9
- {
10
- "ligand": {
11
- "id": "Z",
12
- "smiles": "CC(C)[C@H](Nc1ncnc2[nH]c(C(=O)N[C@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2"
13
- }
14
- }
15
- ],
16
- "name": "7GZV_A1AK3",
17
- "modelSeeds": [
18
- 42
19
- ],
20
- "dialect": "alphafold3",
21
- "version": 1
22
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3_ligand.sdf DELETED
@@ -1,80 +0,0 @@
1
- 7GZV_A1AK3_B
2
- RDKit 3D
3
-
4
- 35 39 0 0 1 0 0 0 0 0999 V2000
5
- 4.1210 -15.1270 15.9050 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 10.2880 -17.7460 16.9200 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.2690 -14.6170 19.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 2.7040 -14.7610 20.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 2.6900 -13.6760 21.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.9620 -12.5070 23.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 3.0840 -11.2450 22.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.2060 -12.4190 20.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.5680 -15.8700 16.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 6.7090 -15.8820 15.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 6.7620 -17.0380 17.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 11.5160 -18.4960 17.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 12.6880 -18.0850 16.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 14.4680 -19.3180 15.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 11.3390 -20.0080 16.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 9.3160 -18.2160 18.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 9.2640 -17.7140 17.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 12.6770 -20.4260 16.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 13.0500 -19.2900 15.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 8.0180 -17.0460 17.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 7.9900 -16.3390 16.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.2830 -15.1630 14.8330 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 4.9950 -14.8250 14.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 5.9220 -16.2750 16.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.7110 -16.2570 17.8950 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.3470 -15.7650 18.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
31
- 1.4180 -16.9410 18.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.4080 -17.9960 17.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -0.0200 -16.4730 18.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.8210 -13.3700 18.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 1.7880 -12.2990 19.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.4120 -13.9190 22.8160 S 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.8240 -15.0780 23.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 4.8510 -13.9310 22.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 2.0700 -11.2310 21.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1 9 2 0
41
- 1 23 1 0
42
- 2 17 1 0
43
- 12 2 1 6
44
- 3 26 1 0
45
- 3 4 2 0
46
- 3 30 1 0
47
- 4 5 1 0
48
- 5 32 1 0
49
- 5 8 2 0
50
- 6 32 1 0
51
- 6 7 1 0
52
- 7 35 1 0
53
- 8 35 1 0
54
- 8 31 1 0
55
- 9 25 1 0
56
- 9 24 1 0
57
- 10 22 1 0
58
- 10 24 2 0
59
- 10 21 1 0
60
- 11 24 1 0
61
- 11 20 2 0
62
- 12 13 1 0
63
- 12 15 1 0
64
- 13 19 1 0
65
- 14 19 1 0
66
- 15 18 1 0
67
- 16 17 2 0
68
- 17 20 1 0
69
- 18 19 1 0
70
- 20 21 1 0
71
- 22 23 2 0
72
- 26 25 1 1
73
- 26 27 1 0
74
- 27 29 1 0
75
- 27 28 1 0
76
- 30 31 2 0
77
- 32 33 2 0
78
- 32 34 2 0
79
- M END
80
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3_ligand_start_conf.sdf DELETED
@@ -1,144 +0,0 @@
1
- 7GZV_A1AK3_B
2
- RDKit 3D
3
-
4
- 67 71 0 0 1 0 0 0 0 0999 V2000
5
- -1.4912 0.6955 -1.3769 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 5.3391 0.4503 -0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- -3.4391 -0.8030 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.6000 -0.3293 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -5.4483 0.5499 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -7.9657 1.7516 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -7.0829 2.6465 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -5.2099 1.0020 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -0.6595 -0.2027 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.1822 1.2939 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.7191 -0.6745 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 6.6585 0.0396 0.3273 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 7.3501 1.0167 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 9.6919 1.4529 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 7.6073 -0.1240 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 4.2806 -1.4720 0.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 4.1768 -0.3473 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 8.2515 1.2411 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 8.3300 1.7369 0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 2.8511 0.0999 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 2.5067 1.2568 -0.9472 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 0.3262 2.1729 -1.7448 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -0.9766 1.8535 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 0.6841 0.0957 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -1.1505 -1.4418 -0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.5422 -1.7455 -0.4327 C 0 0 1 0 0 0 0 0 0 0 0 0
31
- -2.8298 -3.1859 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -1.9239 -4.1209 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -4.2427 -3.5809 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- -3.1987 -0.3416 1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.0545 0.5376 2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -6.8866 1.0798 -0.5876 S 0 0 0 0 0 0 0 0 0 0 0 0
37
- -7.5914 -0.0810 -1.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- -6.5523 2.0905 -1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- -6.0531 1.9345 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 5.2718 1.4077 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.8103 -0.6798 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -8.3615 0.8969 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -8.7784 2.3402 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -6.6153 3.3898 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -7.7727 3.1487 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 1.6174 -1.6645 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 6.5751 -0.9708 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 7.8932 0.4353 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 6.6518 1.6629 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 10.4283 1.7050 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 9.9633 2.0560 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 9.7816 0.3627 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 8.3673 -0.8890 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 7.0791 -0.3604 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 7.7121 1.9391 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 9.2607 1.1037 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 3.1486 2.0242 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.6762 2.5656 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -0.4936 -2.1289 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -2.7972 -1.6898 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -2.6540 -3.2800 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -1.9128 -3.7711 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -0.8993 -4.1492 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- -2.3469 -5.1503 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- -4.9812 -3.2957 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -4.4626 -3.1450 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -4.3386 -4.6784 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -2.3070 -0.6933 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -3.7807 0.8396 3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -5.3676 2.7170 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -6.4507 1.4040 3.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1 9 2 0
73
- 1 23 1 0
74
- 2 17 1 0
75
- 12 2 1 0
76
- 3 26 1 0
77
- 3 4 2 0
78
- 3 30 1 0
79
- 4 5 1 0
80
- 5 32 1 0
81
- 5 8 2 0
82
- 6 32 1 0
83
- 6 7 1 0
84
- 7 35 1 0
85
- 8 35 1 0
86
- 8 31 1 0
87
- 9 25 1 0
88
- 9 24 1 0
89
- 10 22 1 0
90
- 10 24 2 0
91
- 10 21 1 0
92
- 11 24 1 0
93
- 11 20 2 0
94
- 12 13 1 0
95
- 12 15 1 0
96
- 13 19 1 0
97
- 14 19 1 0
98
- 15 18 1 0
99
- 16 17 2 0
100
- 17 20 1 0
101
- 18 19 1 0
102
- 20 21 1 0
103
- 22 23 2 0
104
- 26 25 1 0
105
- 26 27 1 0
106
- 27 29 1 0
107
- 27 28 1 0
108
- 30 31 2 0
109
- 32 33 2 0
110
- 32 34 2 0
111
- 2 36 1 0
112
- 4 37 1 0
113
- 6 38 1 0
114
- 6 39 1 0
115
- 7 40 1 0
116
- 7 41 1 0
117
- 11 42 1 0
118
- 12 43 1 1
119
- 13 44 1 0
120
- 13 45 1 0
121
- 14 46 1 0
122
- 14 47 1 0
123
- 14 48 1 0
124
- 15 49 1 0
125
- 15 50 1 0
126
- 18 51 1 0
127
- 18 52 1 0
128
- 21 53 1 0
129
- 23 54 1 0
130
- 25 55 1 0
131
- 26 56 1 6
132
- 27 57 1 0
133
- 28 58 1 0
134
- 28 59 1 0
135
- 28 60 1 0
136
- 29 61 1 0
137
- 29 62 1 0
138
- 29 63 1 0
139
- 30 64 1 0
140
- 31 65 1 0
141
- 35 66 1 0
142
- 35 67 1 0
143
- M END
144
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3_ligands.sdf DELETED
@@ -1,80 +0,0 @@
1
- 7GZV_A1AK3_B
2
- RDKit 3D
3
-
4
- 35 39 0 0 1 0 0 0 0 0999 V2000
5
- 4.1210 -15.1270 15.9050 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 10.2880 -17.7460 16.9200 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.2690 -14.6170 19.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 2.7040 -14.7610 20.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 2.6900 -13.6760 21.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.9620 -12.5070 23.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 3.0840 -11.2450 22.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.2060 -12.4190 20.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 4.5680 -15.8700 16.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 6.7090 -15.8820 15.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 6.7620 -17.0380 17.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 11.5160 -18.4960 17.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
17
- 12.6880 -18.0850 16.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 14.4680 -19.3180 15.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 11.3390 -20.0080 16.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 9.3160 -18.2160 18.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
21
- 9.2640 -17.7140 17.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 12.6770 -20.4260 16.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 13.0500 -19.2900 15.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
24
- 8.0180 -17.0460 17.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 7.9900 -16.3390 16.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 6.2830 -15.1630 14.8330 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 4.9950 -14.8250 14.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 5.9220 -16.2750 16.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.7110 -16.2570 17.8950 N 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.3470 -15.7650 18.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
31
- 1.4180 -16.9410 18.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 1.4080 -17.9960 17.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -0.0200 -16.4730 18.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 1.8210 -13.3700 18.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 1.7880 -12.2990 19.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 3.4120 -13.9190 22.8160 S 0 0 0 0 0 0 0 0 0 0 0 0
37
- 2.8240 -15.0780 23.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
38
- 4.8510 -13.9310 22.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
39
- 2.0700 -11.2310 21.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1 9 2 0
41
- 1 23 1 0
42
- 2 17 1 0
43
- 12 2 1 6
44
- 3 26 1 0
45
- 3 4 2 0
46
- 3 30 1 0
47
- 4 5 1 0
48
- 5 32 1 0
49
- 5 8 2 0
50
- 6 32 1 0
51
- 6 7 1 0
52
- 7 35 1 0
53
- 8 35 1 0
54
- 8 31 1 0
55
- 9 25 1 0
56
- 9 24 1 0
57
- 10 22 1 0
58
- 10 24 2 0
59
- 10 21 1 0
60
- 11 24 1 0
61
- 11 20 2 0
62
- 12 13 1 0
63
- 12 15 1 0
64
- 13 19 1 0
65
- 14 19 1 0
66
- 15 18 1 0
67
- 16 17 2 0
68
- 17 20 1 0
69
- 18 19 1 0
70
- 20 21 1 0
71
- 22 23 2 0
72
- 26 25 1 1
73
- 26 27 1 0
74
- 27 29 1 0
75
- 27 28 1 0
76
- 30 31 2 0
77
- 32 33 2 0
78
- 32 34 2 0
79
- M END
80
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD.json DELETED
@@ -1,22 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE"
7
- }
8
- },
9
- {
10
- "ligand": {
11
- "id": "Z",
12
- "smiles": "CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2"
13
- }
14
- }
15
- ],
16
- "name": "7H0B_A1AMD",
17
- "modelSeeds": [
18
- 42
19
- ],
20
- "dialect": "alphafold3",
21
- "version": 1
22
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD_ligand.sdf DELETED
@@ -1,74 +0,0 @@
1
- 7H0B_A1AMD_C
2
- RDKit 3D
3
-
4
- 32 36 0 0 1 0 0 0 0 0999 V2000
5
- 8.9500 -6.9160 18.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 5.1340 -7.9880 19.3880 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 8.4740 -8.1290 18.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 8.1110 -6.0820 19.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.3770 -7.4800 19.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 5.0690 -9.2860 18.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 3.9130 -10.1440 19.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 1.7940 -13.1040 18.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.2680 -9.6080 18.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 10.8190 -8.6120 15.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 11.3200 -7.3660 13.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 10.2150 -10.7530 11.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 10.2910 -9.3770 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.0870 -12.8760 17.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.4770 -12.2560 17.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.7090 -11.4490 18.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.4940 -11.8470 19.1390 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- 1.9000 -10.8810 19.9050 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- 2.7540 -9.8660 19.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 7.1180 -8.4630 18.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 6.8240 -6.2770 19.4890 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 9.3040 -9.0080 17.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 10.6840 -8.7320 17.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
28
- 11.6360 -9.8120 17.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 13.0730 -9.6130 17.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 11.5970 -9.8180 19.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 10.3580 -9.6510 14.9440 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 10.3780 -9.5540 13.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 9.9320 -10.6580 12.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- 11.0010 -8.3630 11.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- 10.8650 -8.4400 12.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 11.3070 -7.4610 15.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1 3 2 0
38
- 1 4 1 0
39
- 2 5 1 0
40
- 2 6 1 0
41
- 3 22 1 0
42
- 3 20 1 0
43
- 4 21 2 0
44
- 5 21 1 0
45
- 5 20 2 0
46
- 6 7 1 0
47
- 6 9 2 0
48
- 7 19 1 0
49
- 7 16 2 0
50
- 8 17 1 0
51
- 9 20 1 0
52
- 10 23 1 0
53
- 10 32 1 0
54
- 10 27 2 0
55
- 11 32 2 0
56
- 11 31 1 0
57
- 12 29 1 0
58
- 12 13 1 0
59
- 13 30 1 0
60
- 14 15 3 0
61
- 15 16 1 0
62
- 16 17 1 0
63
- 17 18 1 0
64
- 18 19 2 0
65
- 23 22 1 6
66
- 23 24 1 0
67
- 24 26 1 0
68
- 24 25 1 0
69
- 27 28 1 0
70
- 28 31 2 0
71
- 28 29 1 0
72
- 30 31 1 0
73
- M END
74
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD_ligand_start_conf.sdf DELETED
@@ -1,118 +0,0 @@
1
- 7H0B_A1AMD_C
2
- RDKit 3D
3
-
4
- 54 58 0 0 1 0 0 0 0 0999 V2000
5
- 0.6681 3.1777 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 4.2934 1.3510 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 0.7948 1.8396 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 1.7614 3.9658 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 3.2045 2.1438 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 3.9441 0.0540 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 4.7851 -1.1384 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 7.9097 -3.0506 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 2.5641 0.0489 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -2.6521 0.2912 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -3.4495 -1.8779 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -6.8222 -1.5012 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -6.2795 -2.8718 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 7.8490 0.7024 -0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- 7.0874 -0.1489 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 6.1615 -1.2203 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 6.5333 -2.5324 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- 5.4152 -3.2691 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- 4.3450 -2.4454 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 2.0906 1.3447 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 3.0031 3.4839 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- -0.3287 0.9754 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- -1.6981 1.4241 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
28
- -2.0587 2.3276 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -2.0783 1.6042 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -3.4832 2.8125 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -3.7199 0.3301 0.9063 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- -4.6096 -0.6671 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -5.6978 -0.6295 1.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- -5.4349 -2.8128 0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- -4.5021 -1.8017 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.5471 -0.8270 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
37
- 5.2526 1.7204 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.6448 5.0416 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 8.4933 -2.2718 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 8.2944 -3.0074 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.9810 -4.0158 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 1.9322 -0.8500 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -3.3236 -2.7356 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -7.3603 -1.1410 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -7.4274 -1.4625 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -5.7392 -3.2258 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -7.1404 -3.5190 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 3.3191 -2.7972 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -0.1589 -0.0537 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.8255 2.0072 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -1.4168 3.2293 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -1.1405 1.0601 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -2.9091 0.8754 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.2922 2.3528 -3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -3.7101 3.7303 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -4.1605 2.0032 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -3.6308 2.8901 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.7305 -0.9135 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1 3 2 0
60
- 1 4 1 0
61
- 2 5 1 0
62
- 2 6 1 0
63
- 3 22 1 0
64
- 3 20 1 0
65
- 4 21 2 0
66
- 5 21 1 0
67
- 5 20 2 0
68
- 6 7 1 0
69
- 6 9 2 0
70
- 7 19 1 0
71
- 7 16 2 0
72
- 8 17 1 0
73
- 9 20 1 0
74
- 10 23 1 0
75
- 10 32 1 0
76
- 10 27 2 0
77
- 11 32 2 0
78
- 11 31 1 0
79
- 12 29 1 0
80
- 12 13 1 0
81
- 13 30 1 0
82
- 14 15 3 0
83
- 15 16 1 0
84
- 16 17 1 0
85
- 17 18 1 0
86
- 18 19 2 0
87
- 23 22 1 0
88
- 23 24 1 0
89
- 24 26 1 0
90
- 24 25 1 0
91
- 27 28 1 0
92
- 28 31 2 0
93
- 28 29 1 0
94
- 30 31 1 0
95
- 2 33 1 0
96
- 4 34 1 0
97
- 8 35 1 0
98
- 8 36 1 0
99
- 8 37 1 0
100
- 9 38 1 0
101
- 11 39 1 0
102
- 12 40 1 0
103
- 12 41 1 0
104
- 13 42 1 0
105
- 13 43 1 0
106
- 19 44 1 0
107
- 22 45 1 0
108
- 23 46 1 1
109
- 24 47 1 0
110
- 25 48 1 0
111
- 25 49 1 0
112
- 25 50 1 0
113
- 26 51 1 0
114
- 26 52 1 0
115
- 26 53 1 0
116
- 32 54 1 0
117
- M END
118
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD_ligands.sdf DELETED
@@ -1,148 +0,0 @@
1
- 7H0B_A1AMD_C
2
- RDKit 3D
3
-
4
- 32 36 0 0 1 0 0 0 0 0999 V2000
5
- 8.9500 -6.9160 18.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 5.1340 -7.9880 19.3880 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 8.4740 -8.1290 18.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 8.1110 -6.0820 19.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.3770 -7.4800 19.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 5.0690 -9.2860 18.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 3.9130 -10.1440 19.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 1.7940 -13.1040 18.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 6.2680 -9.6080 18.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 10.8190 -8.6120 15.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 11.3200 -7.3660 13.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 10.2150 -10.7530 11.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 10.2910 -9.3770 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 5.0870 -12.8760 17.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.4770 -12.2560 17.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.7090 -11.4490 18.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 2.4940 -11.8470 19.1390 N 0 0 0 0 0 0 0 0 0 0 0 0
22
- 1.9000 -10.8810 19.9050 N 0 0 0 0 0 0 0 0 0 0 0 0
23
- 2.7540 -9.8660 19.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 7.1180 -8.4630 18.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 6.8240 -6.2770 19.4890 N 0 0 0 0 0 0 0 0 0 0 0 0
26
- 9.3040 -9.0080 17.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
27
- 10.6840 -8.7320 17.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
28
- 11.6360 -9.8120 17.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 13.0730 -9.6130 17.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 11.5970 -9.8180 19.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 10.3580 -9.6510 14.9440 N 0 0 0 0 0 0 0 0 0 0 0 0
32
- 10.3780 -9.5540 13.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 9.9320 -10.6580 12.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
34
- 11.0010 -8.3630 11.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
35
- 10.8650 -8.4400 12.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 11.3070 -7.4610 15.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1 3 2 0
38
- 1 4 1 0
39
- 2 5 1 0
40
- 2 6 1 0
41
- 3 22 1 0
42
- 3 20 1 0
43
- 4 21 2 0
44
- 5 21 1 0
45
- 5 20 2 0
46
- 6 7 1 0
47
- 6 9 2 0
48
- 7 19 1 0
49
- 7 16 2 0
50
- 8 17 1 0
51
- 9 20 1 0
52
- 10 23 1 0
53
- 10 32 1 0
54
- 10 27 2 0
55
- 11 32 2 0
56
- 11 31 1 0
57
- 12 29 1 0
58
- 12 13 1 0
59
- 13 30 1 0
60
- 14 15 3 0
61
- 15 16 1 0
62
- 16 17 1 0
63
- 17 18 1 0
64
- 18 19 2 0
65
- 23 22 1 6
66
- 23 24 1 0
67
- 24 26 1 0
68
- 24 25 1 0
69
- 27 28 1 0
70
- 28 31 2 0
71
- 28 29 1 0
72
- 30 31 1 0
73
- M END
74
- $$$$
75
- 7H0B_A1AMD_D
76
- RDKit 3D
77
-
78
- 32 36 0 0 1 0 0 0 0 0999 V2000
79
- 23.9270 4.4890 45.4380 N 0 0 0 0 0 0 0 0 0 0 0 0
80
- 27.7640 3.1660 45.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
81
- 24.5340 3.8780 46.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
82
- 24.6640 4.6690 44.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
83
- 26.5100 3.7240 45.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
84
- 27.9610 2.5480 46.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
85
- 29.1710 1.7790 46.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
86
- 31.5970 -0.0270 48.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
87
- 26.8440 2.7310 47.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
88
- 22.3290 5.2300 48.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
89
- 21.7850 7.4890 49.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
90
- 23.2780 6.7260 53.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
91
- 23.3530 8.1370 52.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
92
- 28.3970 1.2820 50.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
93
- 28.8830 1.2610 49.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
94
- 29.5360 1.2360 47.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
95
- 30.7610 0.6640 47.7490 N 0 0 0 0 0 0 0 0 0 0 0 0
96
- 31.2080 0.8080 46.4730 N 0 0 0 0 0 0 0 0 0 0 0 0
97
- 30.2490 1.4760 45.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
98
- 25.9000 3.4760 46.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
99
- 25.9320 4.3250 44.1190 N 0 0 0 0 0 0 0 0 0 0 0 0
100
- 23.8140 3.6830 47.6120 N 0 0 0 0 0 0 0 0 0 0 0 0
101
- 22.4300 4.1040 47.7860 C 0 0 1 0 0 0 0 0 0 0 0 0
102
- 21.5240 2.9180 48.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
103
- 21.4720 1.8690 47.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
104
- 20.1210 3.3810 48.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
105
- 22.8900 5.0000 49.9920 N 0 0 0 0 0 0 0 0 0 0 0 0
106
- 22.8990 6.0030 50.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
107
- 23.4540 5.7210 52.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
108
- 22.4520 8.3430 51.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
109
- 22.3780 7.2750 50.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
110
- 21.7520 6.4500 48.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
111
- 1 3 2 0
112
- 1 4 1 0
113
- 2 5 1 0
114
- 2 6 1 0
115
- 3 22 1 0
116
- 3 20 1 0
117
- 4 21 2 0
118
- 5 21 1 0
119
- 5 20 2 0
120
- 6 7 1 0
121
- 6 9 2 0
122
- 7 19 1 0
123
- 7 16 2 0
124
- 8 17 1 0
125
- 9 20 1 0
126
- 10 23 1 0
127
- 10 32 1 0
128
- 10 27 2 0
129
- 11 32 2 0
130
- 11 31 1 0
131
- 12 29 1 0
132
- 12 13 1 0
133
- 13 30 1 0
134
- 14 15 3 0
135
- 15 16 1 0
136
- 16 17 1 0
137
- 17 18 1 0
138
- 18 19 2 0
139
- 23 22 1 1
140
- 23 24 1 0
141
- 24 26 1 0
142
- 24 25 1 0
143
- 27 28 1 0
144
- 28 31 2 0
145
- 28 29 1 0
146
- 30 31 1 0
147
- M END
148
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/posex_self_docking_set/7H4B_K2S/7H4B_K2S.json DELETED
@@ -1,22 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "QEQTGGSGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEEAMEQ"
7
- }
8
- },
9
- {
10
- "ligand": {
11
- "id": "Z",
12
- "smiles": "Cc1n[nH]c(C)c1S(=O)(=O)N(C)C"
13
- }
14
- }
15
- ],
16
- "name": "7H4B_K2S",
17
- "modelSeeds": [
18
- 42
19
- ],
20
- "dialect": "alphafold3",
21
- "version": 1
22
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H4B_K2S/7H4B_K2S_ligand.sdf DELETED
@@ -1,32 +0,0 @@
1
- 7H4B_K2S_B
2
- RDKit 3D
3
-
4
- 13 13 0 0 0 0 0 0 0 0999 V2000
5
- 9.3280 12.9100 1.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 8.4620 10.8340 2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 8.5000 14.4920 2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 8.2240 15.8810 3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.5640 13.2030 3.9890 N 0 0 0 0 0 0 0 0 0 0 0 0
10
- 5.0350 12.0490 3.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 7.2320 11.7320 5.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 4.5860 13.9350 4.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 8.0620 13.2940 3.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 8.5970 12.3200 2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 9.2590 14.2360 1.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- 7.2790 14.1730 5.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
17
- 7.0770 13.0730 4.5800 S 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1 10 1 0
19
- 1 11 1 0
20
- 2 10 1 0
21
- 3 9 1 0
22
- 3 11 2 0
23
- 3 4 1 0
24
- 5 8 1 0
25
- 5 6 1 0
26
- 5 13 1 0
27
- 7 13 2 0
28
- 9 10 2 0
29
- 9 13 1 0
30
- 12 13 2 0
31
- M END
32
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H4B_K2S/7H4B_K2S_ligand_start_conf.sdf DELETED
@@ -1,58 +0,0 @@
1
- 7H4B_K2S_B
2
- RDKit 3D
3
-
4
- 26 26 0 0 0 0 0 0 0 0999 V2000
5
- -2.6608 -1.2948 0.6879 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- -1.1184 -2.1890 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.8011 0.6928 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.6274 2.0541 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.8091 0.4655 0.0821 N 0 0 0 0 0 0 0 0 0 0 0 0
10
- 2.8924 1.2172 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 0.4353 0.2067 -2.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.1062 -0.9236 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -1.0313 0.0849 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -1.5980 -1.1601 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -2.7702 -0.1599 1.3955 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.2345 2.2759 -0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
17
- 0.3270 0.8079 -0.7583 S 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.2649 -2.1496 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.8917 -3.0061 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
20
- -0.1834 -2.6696 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
21
- -1.1105 -1.7711 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
22
- -1.0384 2.7288 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
23
- -2.6358 2.5044 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.2319 1.9524 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
25
- 3.6744 1.3066 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
26
- 2.5705 2.2342 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
27
- 3.3475 0.7440 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- 1.4896 -1.4100 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.1636 -1.0370 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 1.9137 -1.5047 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- 1 10 1 0
32
- 1 11 1 0
33
- 2 10 1 0
34
- 3 9 1 0
35
- 3 11 2 0
36
- 3 4 1 0
37
- 5 8 1 0
38
- 5 6 1 0
39
- 5 13 1 0
40
- 7 13 2 0
41
- 9 10 2 0
42
- 9 13 1 0
43
- 12 13 2 0
44
- 1 14 1 0
45
- 2 15 1 0
46
- 2 16 1 0
47
- 2 17 1 0
48
- 4 18 1 0
49
- 4 19 1 0
50
- 4 20 1 0
51
- 6 21 1 0
52
- 6 22 1 0
53
- 6 23 1 0
54
- 8 24 1 0
55
- 8 25 1 0
56
- 8 26 1 0
57
- M END
58
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H4B_K2S/7H4B_K2S_ligands.sdf DELETED
@@ -1,32 +0,0 @@
1
- 7H4B_K2S_B
2
- RDKit 3D
3
-
4
- 13 13 0 0 0 0 0 0 0 0999 V2000
5
- 9.3280 12.9100 1.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 8.4620 10.8340 2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 8.5000 14.4920 2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 8.2240 15.8810 3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.5640 13.2030 3.9890 N 0 0 0 0 0 0 0 0 0 0 0 0
10
- 5.0350 12.0490 3.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 7.2320 11.7320 5.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 4.5860 13.9350 4.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 8.0620 13.2940 3.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 8.5970 12.3200 2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 9.2590 14.2360 1.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- 7.2790 14.1730 5.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
17
- 7.0770 13.0730 4.5800 S 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1 10 1 0
19
- 1 11 1 0
20
- 2 10 1 0
21
- 3 9 1 0
22
- 3 11 2 0
23
- 3 4 1 0
24
- 5 8 1 0
25
- 5 6 1 0
26
- 5 13 1 0
27
- 7 13 2 0
28
- 9 10 2 0
29
- 9 13 1 0
30
- 12 13 2 0
31
- M END
32
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H4B_K2S/7H4B_K2S_protein.pdb DELETED
@@ -1,1137 +0,0 @@
1
- CRYST1 85.809 56.355 32.265 90.00 94.70 90.00 C 1 2 1 4
2
- ATOM 1 N SER A 7 18.180 6.715 24.717 1.00 22.86 A N
3
- ATOM 2 CA SER A 7 19.350 6.842 23.822 1.00 21.31 A C
4
- ATOM 3 C SER A 7 19.310 5.728 22.784 1.00 21.36 A C
5
- ATOM 4 O SER A 7 18.453 4.815 22.912 1.00 22.24 A O
6
- ATOM 5 CB SER A 7 20.638 6.767 24.601 1.00 21.85 A C
7
- ATOM 6 OG SER A 7 20.643 5.579 25.374 1.00 22.70 A O
8
- ATOM 7 N GLY A 8 20.234 5.774 21.832 1.00 19.16 A N
9
- ATOM 8 CA GLY A 8 20.370 4.745 20.801 1.00 17.43 A C
10
- ATOM 9 C GLY A 8 20.775 5.327 19.476 1.00 16.28 A C
11
- ATOM 10 O GLY A 8 20.429 6.483 19.170 1.00 16.18 A O
12
- ATOM 11 N ALA A 9 21.460 4.531 18.686 1.00 16.07 A N
13
- ATOM 12 CA ALA A 9 21.901 4.924 17.337 1.00 15.19 A C
14
- ATOM 13 C ALA A 9 21.773 3.764 16.356 1.00 16.15 A C
15
- ATOM 14 O ALA A 9 21.749 2.575 16.794 1.00 18.33 A O
16
- ATOM 15 CB ALA A 9 23.336 5.393 17.411 1.00 15.31 A C
17
- ATOM 16 N ILE A 10 21.776 4.097 15.077 1.00 17.27 A N
18
- ATOM 17 CA ILE A 10 21.950 3.119 13.973 1.00 18.20 A C
19
- ATOM 18 C ILE A 10 23.413 3.230 13.578 1.00 19.65 A C
20
- ATOM 19 O ILE A 10 23.873 4.376 13.337 1.00 21.56 A O
21
- ATOM 20 CB ILE A 10 21.009 3.395 12.781 1.00 16.54 A C
22
- ATOM 21 CG1 ILE A 10 19.541 3.517 13.216 1.00 16.06 A C
23
- ATOM 22 CG2 ILE A 10 21.162 2.343 11.707 1.00 16.33 A C
24
- ATOM 23 CD1 ILE A 10 18.644 4.093 12.152 1.00 15.87 A C
25
- ATOM 24 N TYR A 11 24.108 2.091 13.525 1.00 24.21 A N
26
- ATOM 25 CA TYR A 11 25.511 1.966 13.054 1.00 26.47 A C
27
- ATOM 26 C TYR A 11 25.453 1.196 11.745 1.00 29.95 A C
28
- ATOM 27 O TYR A 11 25.436 -0.068 11.777 1.00 27.43 A O
29
- ATOM 28 CB TYR A 11 26.360 1.313 14.142 1.00 25.87 A C
30
- ATOM 29 CG TYR A 11 26.470 2.175 15.366 1.00 23.67 A C
31
- ATOM 30 CD1 TYR A 11 27.284 3.301 15.358 1.00 24.59 A C
32
- ATOM 31 CD2 TYR A 11 25.777 1.881 16.523 1.00 24.99 A C
33
- ATOM 32 CE1 TYR A 11 27.372 4.131 16.457 1.00 22.32 A C
34
- ATOM 33 CE2 TYR A 11 25.857 2.698 17.638 1.00 24.90 A C
35
- ATOM 34 CZ TYR A 11 26.676 3.824 17.604 1.00 23.64 A C
36
- ATOM 35 OH TYR A 11 26.770 4.600 18.701 1.00 24.88 A O
37
- ATOM 36 N VAL A 12 25.362 1.938 10.640 0.50 28.83 A N
38
- ATOM 37 CA VAL A 12 25.338 1.425 9.239 0.50 30.43 A C
39
- ATOM 38 C VAL A 12 26.652 1.847 8.582 0.50 31.25 A C
40
- ATOM 39 O VAL A 12 26.899 3.063 8.491 0.50 30.80 A O
41
- ATOM 40 CB VAL A 12 24.114 1.951 8.463 0.50 30.25 A C
42
- ATOM 41 CG1 VAL A 12 23.815 3.404 8.788 0.50 29.93 A C
43
- ATOM 42 CG2 VAL A 12 24.264 1.759 6.962 0.50 30.60 A C
44
- ATOM 43 N GLY A 13 27.473 0.873 8.175 0.50 31.77 A N
45
- ATOM 44 CA GLY A 13 28.809 1.128 7.605 0.50 31.78 A C
46
- ATOM 45 C GLY A 13 29.646 1.970 8.550 0.50 31.32 A C
47
- ATOM 46 O GLY A 13 29.906 1.502 9.678 0.50 31.11 A O
48
- ATOM 47 N ASN A 14 30.045 3.169 8.119 0.50 31.90 A N
49
- ATOM 48 CA ASN A 14 30.908 4.092 8.906 0.50 32.59 A C
50
- ATOM 49 C ASN A 14 30.090 5.313 9.327 0.50 31.76 A C
51
- ATOM 50 O ASN A 14 30.706 6.349 9.651 0.50 30.05 A O
52
- ATOM 51 CB ASN A 14 32.154 4.516 8.125 0.50 33.98 A C
53
- ATOM 52 CG ASN A 14 33.175 3.405 8.016 0.50 34.85 A C
54
- ATOM 53 ND2 ASN A 14 33.254 2.785 6.851 0.50 35.22 A N
55
- ATOM 54 OD1 ASN A 14 33.877 3.107 8.981 0.50 35.58 A O
56
- ATOM 55 N TYR A 15 28.758 5.189 9.310 0.50 31.17 A N
57
- ATOM 56 CA TYR A 15 27.813 6.264 9.708 0.50 30.16 A C
58
- ATOM 57 C TYR A 15 27.162 5.914 11.041 0.50 27.88 A C
59
- ATOM 58 O TYR A 15 27.002 4.729 11.395 0.50 28.40 A O
60
- ATOM 59 CB TYR A 15 26.708 6.488 8.675 0.50 31.42 A C
61
- ATOM 60 CG TYR A 15 27.193 6.846 7.298 0.50 33.03 A C
62
- ATOM 61 CD1 TYR A 15 27.793 8.068 7.048 0.50 33.90 A C
63
- ATOM 62 CD2 TYR A 15 27.050 5.962 6.243 0.50 34.06 A C
64
- ATOM 63 CE1 TYR A 15 28.241 8.405 5.783 0.50 35.03 A C
65
- ATOM 64 CE2 TYR A 15 27.489 6.285 4.970 0.50 34.95 A C
66
- ATOM 65 CZ TYR A 15 28.090 7.510 4.740 0.50 35.32 A C
67
- ATOM 66 OH TYR A 15 28.531 7.846 3.495 0.50 36.84 A O
68
- ATOM 67 N ARG A 16 26.790 6.966 11.758 0.50 24.75 A N
69
- ATOM 68 CA ARG A 16 26.068 6.889 13.042 0.50 22.13 A C
70
- ATOM 69 C ARG A 16 24.817 7.751 12.901 0.50 19.79 A C
71
- ATOM 70 O ARG A 16 24.975 8.952 12.643 0.50 19.29 A O
72
- ATOM 71 CB ARG A 16 26.970 7.376 14.174 0.50 22.14 A C
73
- ATOM 72 CG ARG A 16 26.238 7.637 15.477 0.50 21.81 A C
74
- ATOM 73 CD ARG A 16 27.246 7.886 16.577 0.50 21.78 A C
75
- ATOM 74 NE ARG A 16 26.800 8.892 17.522 0.50 20.85 A N
76
- ATOM 75 CZ ARG A 16 26.200 8.633 18.673 0.50 21.52 A C
77
- ATOM 76 NH1 ARG A 16 25.949 7.383 19.031 0.50 21.88 A N
78
- ATOM 77 NH2 ARG A 16 25.837 9.627 19.460 0.50 21.58 A N
79
- ATOM 78 N VAL A 17 23.633 7.144 13.021 1.00 17.51 A N
80
- ATOM 79 CA VAL A 17 22.343 7.861 12.863 1.00 14.47 A C
81
- ATOM 80 C VAL A 17 21.769 7.993 14.256 1.00 13.04 A C
82
- ATOM 81 O VAL A 17 21.543 6.970 14.926 1.00 13.37 A O
83
- ATOM 82 CB VAL A 17 21.352 7.131 11.955 1.00 14.19 A C
84
- ATOM 83 CG1 VAL A 17 20.138 7.983 11.713 1.00 14.52 A C
85
- ATOM 84 CG2 VAL A 17 22.006 6.739 10.642 1.00 13.94 A C
86
- ATOM 85 N VAL A 18 21.533 9.233 14.667 1.00 11.87 A N
87
- ATOM 86 CA VAL A 18 21.059 9.517 16.034 1.00 11.76 A C
88
- ATOM 87 C VAL A 18 19.914 10.501 15.940 1.00 11.16 A C
89
- ATOM 88 O VAL A 18 19.790 11.207 14.954 1.00 13.62 A O
90
- ATOM 89 CB VAL A 18 22.122 10.095 16.975 1.00 11.80 A C
91
- ATOM 90 CG1 VAL A 18 23.110 9.016 17.387 1.00 13.31 A C
92
- ATOM 91 CG2 VAL A 18 22.791 11.337 16.377 1.00 12.38 A C
93
- ATOM 92 N ASN A 19 19.183 10.581 17.025 1.00 10.81 A N
94
- ATOM 93 CA ASN A 19 18.234 11.700 17.176 1.00 10.89 A C
95
- ATOM 94 C ASN A 19 19.005 13.021 17.204 1.00 11.32 A C
96
- ATOM 95 O ASN A 19 19.961 13.134 17.966 1.00 11.55 A O
97
- ATOM 96 CB ASN A 19 17.468 11.585 18.489 1.00 11.25 A C
98
- ATOM 97 CG ASN A 19 16.622 10.332 18.574 1.00 10.83 A C
99
- ATOM 98 ND2 ASN A 19 15.418 10.433 18.087 1.00 11.65 A N
100
- ATOM 99 OD1 ASN A 19 17.061 9.303 19.076 1.00 11.10 A O
101
- ATOM 100 N ARG A 20 18.620 13.969 16.365 1.00 12.55 A N
102
- ATOM 101 CA ARG A 20 19.293 15.293 16.358 1.00 12.40 A C
103
- ATOM 102 C ARG A 20 19.385 15.829 17.799 1.00 14.62 A C
104
- ATOM 103 O ARG A 20 20.465 16.317 18.199 1.00 13.22 A O
105
- ATOM 104 CB ARG A 20 18.571 16.265 15.439 1.00 13.49 A C
106
- ATOM 105 CG ARG A 20 19.396 17.508 15.088 1.00 14.72 A C
107
- ATOM 106 CD ARG A 20 18.594 18.488 14.263 1.00 16.76 A C
108
- ATOM 107 NE ARG A 20 19.242 19.792 13.997 1.00 18.40 A N
109
- ATOM 108 CZ ARG A 20 19.285 20.831 14.854 1.00 18.29 A C
110
- ATOM 109 NH1 ARG A 20 18.852 20.731 16.101 1.00 20.15 A N
111
- ATOM 110 NH2 ARG A 20 19.846 21.976 14.480 1.00 20.90 A N
112
- ATOM 111 N HIS A 21 18.336 15.682 18.614 1.00 14.92 A N
113
- ATOM 112 CA HIS A 21 18.329 16.315 19.955 1.00 16.06 A C
114
- ATOM 113 C HIS A 21 19.283 15.637 20.934 1.00 15.67 A C
115
- ATOM 114 O HIS A 21 19.495 16.251 21.988 1.00 18.64 A O
116
- ATOM 115 CB HIS A 21 16.916 16.433 20.544 1.00 16.42 A C
117
- ATOM 116 CG HIS A 21 16.295 15.152 20.958 1.00 17.89 A C
118
- ATOM 117 CD2 HIS A 21 16.281 14.529 22.146 1.00 18.47 A C
119
- ATOM 118 ND1 HIS A 21 15.557 14.383 20.079 1.00 18.36 A N
120
- ATOM 119 CE1 HIS A 21 15.119 13.330 20.736 1.00 18.94 A C
121
- ATOM 120 NE2 HIS A 21 15.535 13.400 21.997 1.00 19.78 A N
122
- ATOM 121 N LEU A 22 19.801 14.442 20.648 1.00 13.09 A N
123
- ATOM 122 CA LEU A 22 20.764 13.670 21.480 1.00 14.85 A C
124
- ATOM 123 C LEU A 22 22.154 13.658 20.850 1.00 13.97 A C
125
- ATOM 124 O LEU A 22 23.070 12.972 21.423 1.00 16.39 A O
126
- ATOM 125 CB LEU A 22 20.228 12.244 21.661 1.00 16.12 A C
127
- ATOM 126 CG LEU A 22 18.890 12.183 22.382 1.00 17.07 A C
128
- ATOM 127 CD1 LEU A 22 18.423 10.743 22.576 1.00 17.72 A C
129
- ATOM 128 CD2 LEU A 22 19.008 12.857 23.761 1.00 17.48 A C
130
- ATOM 129 N ALA A 23 22.348 14.347 19.727 1.00 14.27 A N
131
- ATOM 130 CA ALA A 23 23.661 14.369 19.061 1.00 12.96 A C
132
- ATOM 131 C ALA A 23 24.690 14.998 20.004 1.00 15.55 A C
133
- ATOM 132 O ALA A 23 24.322 15.928 20.728 1.00 14.33 A O
134
- ATOM 133 CB ALA A 23 23.580 15.114 17.756 1.00 12.15 A C
135
- ATOM 134 N THR A 24 25.878 14.409 20.024 1.00 15.92 A N
136
- ATOM 135 CA THR A 24 27.008 14.825 20.891 1.00 18.26 A C
137
- ATOM 136 C THR A 24 27.822 15.909 20.192 1.00 18.47 A C
138
- ATOM 137 O THR A 24 27.683 16.089 18.961 1.00 15.75 A O
139
- ATOM 138 CB THR A 24 27.904 13.620 21.210 1.00 18.11 A C
140
- ATOM 139 CG2 THR A 24 27.145 12.494 21.872 1.00 19.07 A C
141
- ATOM 140 OG1 THR A 24 28.486 13.176 19.992 1.00 20.53 A O
142
- ATOM 141 N HIS A 25 28.732 16.563 20.915 1.00 19.70 A N
143
- ATOM 142 CA HIS A 25 29.723 17.456 20.258 1.00 21.37 A C
144
- ATOM 143 C HIS A 25 30.478 16.668 19.187 1.00 19.59 A C
145
- ATOM 144 O HIS A 25 30.648 17.218 18.070 1.00 19.99 A O
146
- ATOM 145 CB HIS A 25 30.709 18.101 21.244 1.00 21.99 A C
147
- ATOM 146 CG HIS A 25 31.909 18.649 20.533 1.00 24.54 A C
148
- ATOM 147 CD2 HIS A 25 33.153 18.144 20.337 1.00 24.87 A C
149
- ATOM 148 ND1 HIS A 25 31.871 19.844 19.836 1.00 23.20 A N
150
- ATOM 149 CE1 HIS A 25 33.046 20.063 19.278 1.00 25.69 A C
151
- ATOM 150 NE2 HIS A 25 33.863 19.049 19.581 1.00 23.85 A N
152
- ATOM 151 N ASN A 26 30.897 15.429 19.485 1.00 19.37 A N
153
- ATOM 152 CA ASN A 26 31.630 14.603 18.492 1.00 22.01 A C
154
- ATOM 153 C ASN A 26 30.775 14.422 17.219 1.00 18.85 A C
155
- ATOM 154 O ASN A 26 31.281 14.499 16.074 1.00 16.88 A O
156
- ATOM 155 CB ASN A 26 32.047 13.251 19.068 1.00 25.62 A C
157
- ATOM 156 CG ASN A 26 32.896 12.474 18.081 1.00 29.74 A C
158
- ATOM 157 ND2 ASN A 26 32.292 11.523 17.386 1.00 30.05 A N
159
- ATOM 158 OD1 ASN A 26 34.081 12.776 17.890 1.00 34.05 A O
160
- ATOM 159 N ASP A 27 29.473 14.191 17.381 1.00 17.14 A N
161
- ATOM 160 CA ASP A 27 28.569 14.019 16.222 1.00 15.94 A C
162
- ATOM 161 C ASP A 27 28.592 15.288 15.367 1.00 14.74 A C
163
- ATOM 162 O ASP A 27 28.675 15.195 14.108 1.00 13.77 A O
164
- ATOM 163 CB ASP A 27 27.123 13.737 16.636 1.00 15.97 A C
165
- ATOM 164 CG ASP A 27 26.894 12.362 17.211 1.00 16.26 A C
166
- ATOM 165 OD1 ASP A 27 27.483 11.411 16.673 1.00 18.53 A O
167
- ATOM 166 OD2 ASP A 27 26.165 12.257 18.179 1.00 18.03 A O
168
- ATOM 167 N TRP A 28 28.459 16.458 16.009 1.00 15.62 A N
169
- ATOM 168 CA TRP A 28 28.410 17.761 15.298 1.00 15.56 A C
170
- ATOM 169 C TRP A 28 29.776 18.075 14.658 1.00 15.06 A C
171
- ATOM 170 O TRP A 28 29.783 18.619 13.557 1.00 15.97 A O
172
- ATOM 171 CB TRP A 28 27.974 18.861 16.263 1.00 14.22 A C
173
- ATOM 172 CG TRP A 28 26.488 18.942 16.459 1.00 13.70 A C
174
- ATOM 173 CD1 TRP A 28 25.758 18.513 17.532 1.00 14.48 A C
175
- ATOM 174 CD2 TRP A 28 25.535 19.463 15.521 1.00 14.39 A C
176
- ATOM 175 CE2 TRP A 28 24.264 19.366 16.120 1.00 13.10 A C
177
- ATOM 176 CE3 TRP A 28 25.645 20.061 14.271 1.00 14.07 A C
178
- ATOM 177 NE1 TRP A 28 24.429 18.803 17.356 1.00 13.90 A N
179
- ATOM 178 CZ2 TRP A 28 23.115 19.852 15.494 1.00 14.05 A C
180
- ATOM 179 CZ3 TRP A 28 24.509 20.480 13.636 1.00 16.39 A C
181
- ATOM 180 CH2 TRP A 28 23.256 20.379 14.239 1.00 14.95 A C
182
- ATOM 181 N ALA A 29 30.867 17.603 15.275 1.00 18.00 A N
183
- ATOM 182 CA ALA A 29 32.264 17.817 14.816 1.00 20.17 A C
184
- ATOM 183 C ALA A 29 32.603 16.881 13.652 1.00 24.34 A C
185
- ATOM 184 O ALA A 29 33.588 17.109 12.934 1.00 25.03 A O
186
- ATOM 185 CB ALA A 29 33.195 17.607 15.979 1.00 20.19 A C
187
- ATOM 186 N ASN A 30 31.797 15.830 13.478 0.50 25.18 A N
188
- ATOM 187 CA ASN A 30 31.969 14.807 12.413 0.50 26.07 A C
189
- ATOM 188 C ASN A 30 30.644 14.687 11.654 0.50 26.19 A C
190
- ATOM 189 O ASN A 30 30.265 13.548 11.304 0.50 28.13 A O
191
- ATOM 190 CB ASN A 30 32.440 13.476 13.006 0.50 26.98 A C
192
- ATOM 191 CG ASN A 30 33.796 13.568 13.676 0.50 27.95 A C
193
- ATOM 192 ND2 ASN A 30 33.806 13.784 14.981 0.50 28.62 A N
194
- ATOM 193 OD1 ASN A 30 34.831 13.426 13.027 0.50 29.03 A O
195
- ATOM 194 N LEU A 31 29.987 15.827 11.407 1.00 25.38 A N
196
- ATOM 195 CA LEU A 31 28.622 15.896 10.839 1.00 24.69 A C
197
- ATOM 196 C LEU A 31 28.634 15.486 9.371 1.00 25.67 A C
198
- ATOM 197 O LEU A 31 29.451 16.025 8.563 1.00 27.36 A O
199
- ATOM 198 CB LEU A 31 28.071 17.316 10.940 1.00 22.03 A C
200
- ATOM 199 CG LEU A 31 26.657 17.504 10.382 1.00 22.11 A C
201
- ATOM 200 CD1 LEU A 31 25.666 16.633 11.134 1.00 21.43 A C
202
- ATOM 201 CD2 LEU A 31 26.216 18.948 10.441 1.00 22.94 A C
203
- ATOM 202 N VAL A 32 27.743 14.556 9.019 0.50 25.14 A N
204
- ATOM 203 CA VAL A 32 27.482 14.130 7.616 0.50 24.94 A C
205
- ATOM 204 C VAL A 32 26.212 14.833 7.121 0.50 24.33 A C
206
- ATOM 205 O VAL A 32 26.245 15.377 6.008 0.50 26.17 A O
207
- ATOM 206 CB VAL A 32 27.387 12.597 7.517 0.50 25.10 A C
208
- ATOM 207 CG1 VAL A 32 27.042 12.147 6.107 0.50 24.94 A C
209
- ATOM 208 CG2 VAL A 32 28.664 11.930 8.009 0.50 25.17 A C
210
- ATOM 209 N TRP A 33 25.142 14.847 7.926 1.00 23.14 A N
211
- ATOM 210 CA TRP A 33 23.834 15.434 7.522 1.00 23.01 A C
212
- ATOM 211 C TRP A 33 22.923 15.575 8.752 1.00 19.23 A C
213
- ATOM 212 O TRP A 33 23.029 14.709 9.601 1.00 16.56 A O
214
- ATOM 213 CB TRP A 33 23.195 14.554 6.423 1.00 24.45 A C
215
- ATOM 214 CG TRP A 33 21.748 14.834 6.154 1.00 24.75 A C
216
- ATOM 215 CD1 TRP A 33 21.222 15.787 5.327 1.00 26.82 A C
217
- ATOM 216 CD2 TRP A 33 20.612 14.154 6.734 1.00 24.43 A C
218
- ATOM 217 CE2 TRP A 33 19.449 14.765 6.220 1.00 24.38 A C
219
- ATOM 218 CE3 TRP A 33 20.473 13.117 7.656 1.00 24.49 A C
220
- ATOM 219 NE1 TRP A 33 19.850 15.751 5.353 1.00 26.30 A N
221
- ATOM 220 CZ2 TRP A 33 18.168 14.336 6.563 1.00 26.83 A C
222
- ATOM 221 CZ3 TRP A 33 19.204 12.686 7.994 1.00 25.82 A C
223
- ATOM 222 CH2 TRP A 33 18.073 13.297 7.461 1.00 25.79 A C
224
- ATOM 223 N GLU A 34 22.048 16.586 8.800 1.00 18.63 A N
225
- ATOM 224 CA GLU A 34 21.143 16.838 9.956 1.00 20.99 A C
226
- ATOM 225 C GLU A 34 19.882 17.557 9.485 1.00 22.27 A C
227
- ATOM 226 O GLU A 34 19.960 18.369 8.519 1.00 26.44 A O
228
- ATOM 227 CB GLU A 34 21.832 17.567 11.110 1.00 20.27 A C
229
- ATOM 228 CG GLU A 34 22.339 18.964 10.762 1.00 20.57 A C
230
- ATOM 229 CD GLU A 34 21.329 20.093 10.659 1.00 21.61 A C
231
- ATOM 230 OE1 GLU A 34 21.647 21.080 9.926 1.00 25.10 A O
232
- ATOM 231 OE2 GLU A 34 20.272 20.032 11.312 1.00 22.70 A O
233
- ATOM 232 N ASP A 35 18.748 17.261 10.118 1.00 22.89 A N
234
- ATOM 233 CA ASP A 35 17.428 17.826 9.745 1.00 24.00 A C
235
- ATOM 234 C ASP A 35 16.593 17.914 11.013 1.00 24.73 A C
236
- ATOM 235 O ASP A 35 16.171 16.867 11.520 1.00 22.68 A O
237
- ATOM 236 CB ASP A 35 16.857 16.938 8.638 1.00 27.18 A C
238
- ATOM 237 CG ASP A 35 15.584 17.404 7.967 1.00 28.19 A C
239
- ATOM 238 OD1 ASP A 35 14.728 17.982 8.661 1.00 32.76 A O
240
- ATOM 239 OD2 ASP A 35 15.452 17.111 6.753 1.00 33.23 A O
241
- ATOM 240 N ASER A 36 16.386 19.129 11.532 0.25 24.17 A N
242
- ATOM 241 CA ASER A 36 15.577 19.403 12.749 0.25 24.30 A C
243
- ATOM 242 C ASER A 36 14.134 18.927 12.536 0.25 25.13 A C
244
- ATOM 243 O ASER A 36 13.546 18.410 13.499 0.25 25.29 A O
245
- ATOM 244 CB ASER A 36 15.616 20.861 13.133 0.25 23.65 A C
246
- ATOM 245 OG ASER A 36 14.915 21.081 14.351 0.25 22.65 A O
247
- ATOM 246 N SER A 37 13.601 19.091 11.319 1.00 26.26 A N
248
- ATOM 247 CA SER A 37 12.187 18.740 10.994 1.00 29.44 A C
249
- ATOM 248 C SER A 37 11.991 17.223 11.122 1.00 29.96 A C
250
- ATOM 249 O SER A 37 10.886 16.829 11.501 1.00 32.53 A O
251
- ATOM 250 CB SER A 37 11.734 19.249 9.636 1.00 29.78 A C
252
- ATOM 251 OG SER A 37 12.269 18.488 8.559 1.00 34.15 A O
253
- ATOM 252 N ARG A 38 13.041 16.423 10.900 1.00 27.68 A N
254
- ATOM 253 CA ARG A 38 13.009 14.931 11.051 1.00 22.90 A C
255
- ATOM 254 C ARG A 38 13.553 14.465 12.418 1.00 21.24 A C
256
- ATOM 255 O ARG A 38 13.441 13.245 12.722 1.00 21.80 A O
257
- ATOM 256 CB ARG A 38 13.860 14.289 9.959 1.00 23.06 A C
258
- ATOM 257 CG ARG A 38 13.452 14.682 8.548 1.00 23.47 A C
259
- ATOM 258 CD ARG A 38 14.166 13.908 7.475 1.00 23.96 A C
260
- ATOM 259 NE ARG A 38 14.007 12.456 7.509 1.00 23.09 A N
261
- ATOM 260 CZ ARG A 38 14.235 11.636 6.474 1.00 24.21 A C
262
- ATOM 261 NH1 ARG A 38 14.607 12.097 5.287 1.00 25.17 A N
263
- ATOM 262 NH2 ARG A 38 14.022 10.338 6.599 1.00 22.47 A N
264
- ATOM 263 N ASP A 39 14.179 15.345 13.201 1.00 19.09 A N
265
- ATOM 264 CA ASP A 39 14.898 14.988 14.451 1.00 16.43 A C
266
- ATOM 265 C ASP A 39 16.008 13.980 14.141 1.00 14.17 A C
267
- ATOM 266 O ASP A 39 16.213 13.102 14.999 1.00 13.57 A O
268
- ATOM 267 CB ASP A 39 13.953 14.421 15.530 1.00 15.92 A C
269
- ATOM 268 CG ASP A 39 14.631 14.169 16.858 1.00 17.23 A C
270
- ATOM 269 OD1 ASP A 39 15.532 14.938 17.189 1.00 16.34 A O
271
- ATOM 270 OD2 ASP A 39 14.325 13.163 17.549 1.00 16.10 A O
272
- ATOM 271 N LEU A 40 16.724 14.102 12.996 1.00 13.23 A N
273
- ATOM 272 CA LEU A 40 17.800 13.164 12.633 1.00 13.44 A C
274
- ATOM 273 C LEU A 40 19.117 13.916 12.459 1.00 12.79 A C
275
- ATOM 274 O LEU A 40 19.162 15.025 11.865 1.00 14.35 A O
276
- ATOM 275 CB LEU A 40 17.436 12.406 11.357 1.00 13.05 A C
277
- ATOM 276 CG LEU A 40 16.403 11.284 11.501 1.00 13.68 A C
278
- ATOM 277 CD1 LEU A 40 16.132 10.629 10.155 1.00 13.85 A C
279
- ATOM 278 CD2 LEU A 40 16.855 10.240 12.527 1.00 13.73 A C
280
- ATOM 279 N LEU A 41 20.168 13.225 12.828 1.00 11.95 A N
281
- ATOM 280 CA LEU A 41 21.541 13.698 12.569 1.00 12.19 A C
282
- ATOM 281 C LEU A 41 22.387 12.482 12.270 1.00 12.43 A C
283
- ATOM 282 O LEU A 41 22.227 11.458 12.947 1.00 13.10 A O
284
- ATOM 283 CB LEU A 41 22.060 14.494 13.767 1.00 12.01 A C
285
- ATOM 284 CG LEU A 41 23.455 15.099 13.571 1.00 11.75 A C
286
- ATOM 285 CD1 LEU A 41 23.655 16.397 14.314 1.00 11.61 A C
287
- ATOM 286 CD2 LEU A 41 24.529 14.114 13.971 1.00 11.46 A C
288
- ATOM 287 N VAL A 42 23.233 12.581 11.259 1.00 14.32 A N
289
- ATOM 288 CA VAL A 42 24.158 11.489 10.880 1.00 15.84 A C
290
- ATOM 289 C VAL A 42 25.582 12.014 10.971 1.00 17.61 A C
291
- ATOM 290 O VAL A 42 25.821 13.108 10.442 1.00 17.48 A O
292
- ATOM 291 CB VAL A 42 23.868 10.950 9.472 1.00 16.58 A C
293
- ATOM 292 CG1 VAL A 42 24.864 9.875 9.099 1.00 17.40 A C
294
- ATOM 293 CG2 VAL A 42 22.423 10.457 9.390 1.00 15.54 A C
295
- ATOM 294 N SER A 43 26.467 11.253 11.628 0.50 18.55 A N
296
- ATOM 295 CA SER A 43 27.909 11.561 11.850 0.50 19.82 A C
297
- ATOM 296 C SER A 43 28.779 10.376 11.400 0.50 22.07 A C
298
- ATOM 297 O SER A 43 28.236 9.268 11.217 0.50 22.02 A O
299
- ATOM 298 CB SER A 43 28.159 11.908 13.298 0.50 19.09 A C
300
- ATOM 299 OG SER A 43 27.995 10.776 14.140 0.50 18.63 A O
301
- ATOM 300 N ASER A 44 30.087 10.604 11.235 0.25 24.09 A N
302
- ATOM 301 CA ASER A 44 31.076 9.604 10.744 0.25 25.63 A C
303
- ATOM 302 C ASER A 44 31.615 8.769 11.910 0.25 28.35 A C
304
- ATOM 303 O ASER A 44 31.738 9.307 13.027 0.25 28.56 A O
305
- ATOM 304 CB ASER A 44 32.198 10.276 10.001 0.25 26.21 A C
306
- ATOM 305 OG ASER A 44 32.818 11.263 10.815 0.25 26.20 A O
307
- ATOM 306 N THR A 45 31.916 7.492 11.656 0.50 30.42 A N
308
- ATOM 307 CA THR A 45 32.526 6.559 12.639 0.50 33.06 A C
309
- ATOM 308 C THR A 45 33.861 6.064 12.072 0.50 35.26 A C
310
- ATOM 309 O THR A 45 34.082 6.221 10.854 0.50 34.37 A O
311
- ATOM 310 CB THR A 45 31.565 5.412 12.984 0.50 33.02 A C
312
- ATOM 311 CG2 THR A 45 30.162 5.897 13.279 0.50 34.18 A C
313
- ATOM 312 OG1 THR A 45 31.528 4.490 11.895 0.50 33.31 A O
314
- ATOM 313 N THR A 46 34.725 5.507 12.923 0.50 39.16 A N
315
- ATOM 314 CA THR A 46 36.046 4.965 12.512 0.50 41.20 A C
316
- ATOM 315 C THR A 46 35.885 3.471 12.208 0.50 43.84 A C
317
- ATOM 316 O THR A 46 36.490 3.003 11.224 0.50 46.03 A O
318
- ATOM 317 CB THR A 46 37.120 5.282 13.559 0.50 41.45 A C
319
- ATOM 318 CG2 THR A 46 37.301 6.770 13.764 0.50 41.34 A C
320
- ATOM 319 OG1 THR A 46 36.757 4.664 14.795 0.50 42.10 A O
321
- ATOM 320 N ALA A 47 35.072 2.769 13.005 0.50 44.83 A N
322
- ATOM 321 CA ALA A 47 34.745 1.334 12.835 0.50 46.67 A C
323
- ATOM 322 C ALA A 47 33.473 1.191 11.988 0.50 47.70 A C
324
- ATOM 323 O ALA A 47 32.672 2.150 11.945 0.50 47.89 A O
325
- ATOM 324 CB ALA A 47 34.585 0.682 14.187 0.50 47.06 A C
326
- ATOM 325 N GLN A 48 33.307 0.036 11.334 0.50 47.98 A N
327
- ATOM 326 CA GLN A 48 32.093 -0.325 10.553 0.50 48.21 A C
328
- ATOM 327 C GLN A 48 31.014 -0.812 11.525 0.50 47.75 A C
329
- ATOM 328 O GLN A 48 31.380 -1.410 12.562 0.50 46.75 A O
330
- ATOM 329 CB GLN A 48 32.430 -1.394 9.510 0.50 49.64 A C
331
- ATOM 330 CG GLN A 48 33.183 -0.853 8.302 0.50 50.79 A C
332
- ATOM 331 CD GLN A 48 32.343 -0.857 7.048 0.50 51.99 A C
333
- ATOM 332 NE2 GLN A 48 31.840 0.309 6.676 0.50 52.58 A N
334
- ATOM 333 OE1 GLN A 48 32.150 -1.890 6.408 0.50 52.92 A O
335
- ATOM 334 N GLY A 49 29.740 -0.558 11.208 1.00 47.61 A N
336
- ATOM 335 CA GLY A 49 28.614 -0.927 12.088 1.00 44.73 A C
337
- ATOM 336 C GLY A 49 28.081 -2.303 11.762 1.00 39.77 A C
338
- ATOM 337 O GLY A 49 28.546 -2.892 10.762 1.00 41.24 A O
339
- ATOM 338 N CYS A 50 27.146 -2.794 12.580 1.00 33.30 A N
340
- ATOM 339 CA CYS A 50 26.557 -4.155 12.445 1.00 32.34 A C
341
- ATOM 340 C CYS A 50 25.103 -4.114 11.952 1.00 33.34 A C
342
- ATOM 341 O CYS A 50 24.583 -5.207 11.632 1.00 31.95 A O
343
- ATOM 342 CB CYS A 50 26.646 -4.901 13.773 1.00 30.03 A C
344
- ATOM 343 SG CYS A 50 28.330 -5.477 14.123 1.00 33.38 A S
345
- ATOM 344 N ASP A 51 24.456 -2.936 11.919 1.00 31.24 A N
346
- ATOM 345 CA ASP A 51 23.043 -2.767 11.462 1.00 30.69 A C
347
- ATOM 346 C ASP A 51 23.011 -2.574 9.947 1.00 27.02 A C
348
- ATOM 347 O ASP A 51 24.034 -2.110 9.465 1.00 25.40 A O
349
- ATOM 348 CB ASP A 51 22.394 -1.549 12.116 1.00 27.43 A C
350
- ATOM 349 CG ASP A 51 22.430 -1.571 13.627 1.00 29.01 A C
351
- ATOM 350 OD1 ASP A 51 22.099 -2.639 14.243 1.00 30.16 A O
352
- ATOM 351 OD2 ASP A 51 22.766 -0.507 14.195 1.00 26.66 A O
353
- ATOM 352 N THR A 52 21.902 -2.980 9.282 1.00 29.74 A N
354
- ATOM 353 CA THR A 52 21.482 -2.749 7.862 1.00 27.58 A C
355
- ATOM 354 C THR A 52 20.104 -2.033 7.769 1.00 25.26 A C
356
- ATOM 355 O THR A 52 19.205 -2.307 8.599 1.00 23.82 A O
357
- ATOM 356 CB THR A 52 21.322 -4.077 7.093 1.00 36.38 A C
358
- ATOM 357 CG2 THR A 52 20.509 -3.961 5.819 1.00 39.58 A C
359
- ATOM 358 OG1 THR A 52 22.600 -4.612 6.738 1.00 40.11 A O
360
- ATOM 359 N ILE A 53 19.884 -1.219 6.740 1.00 21.95 A N
361
- ATOM 360 CA ILE A 53 18.678 -0.354 6.585 1.00 20.91 A C
362
- ATOM 361 C ILE A 53 17.627 -1.023 5.688 1.00 25.01 A C
363
- ATOM 362 O ILE A 53 17.929 -1.354 4.535 1.00 20.57 A O
364
- ATOM 363 CB ILE A 53 19.026 1.032 6.032 1.00 21.74 A C
365
- ATOM 364 CG1 ILE A 53 20.208 1.659 6.787 1.00 20.13 A C
366
- ATOM 365 CG2 ILE A 53 17.795 1.919 6.040 1.00 20.73 A C
367
- ATOM 366 CD1 ILE A 53 19.961 1.802 8.298 1.00 19.21 A C
368
- ATOM 367 N ALA A 54 16.391 -1.103 6.166 1.00 19.70 A N
369
- ATOM 368 CA ALA A 54 15.234 -1.556 5.366 1.00 22.45 A C
370
- ATOM 369 C ALA A 54 15.020 -0.624 4.171 1.00 21.48 A C
371
- ATOM 370 O ALA A 54 15.069 0.627 4.368 1.00 21.24 A O
372
- ATOM 371 CB ALA A 54 14.021 -1.571 6.269 1.00 20.90 A C
373
- ATOM 372 N ARG A 55 14.762 -1.183 2.975 1.00 20.59 A N
374
- ATOM 373 CA ARG A 55 14.272 -0.414 1.805 1.00 23.23 A C
375
- ATOM 374 C ARG A 55 12.951 -1.047 1.377 1.00 21.22 A C
376
- ATOM 375 O ARG A 55 12.976 -2.114 0.739 1.00 24.61 A O
377
- ATOM 376 CB ARG A 55 15.296 -0.375 0.666 1.00 25.33 A C
378
- ATOM 377 CG ARG A 55 16.684 0.099 1.077 1.00 27.57 A C
379
- ATOM 378 CD ARG A 55 16.748 1.535 1.538 1.00 26.31 A C
380
- ATOM 379 NE ARG A 55 18.079 1.820 2.071 1.00 29.94 A N
381
- ATOM 380 CZ ARG A 55 18.403 2.907 2.755 1.00 25.53 A C
382
- ATOM 381 NH1 ARG A 55 17.502 3.839 2.987 1.00 23.22 A N
383
- ATOM 382 NH2 ARG A 55 19.644 3.069 3.178 1.00 29.48 A N
384
- ATOM 383 N CYS A 56 11.850 -0.424 1.774 1.00 20.18 A N
385
- ATOM 384 CA CYS A 56 10.546 -1.118 1.844 1.00 19.56 A C
386
- ATOM 385 C CYS A 56 9.436 -0.179 2.305 1.00 19.43 A C
387
- ATOM 386 O CYS A 56 9.714 0.968 2.692 1.00 20.35 A O
388
- ATOM 387 CB CYS A 56 10.660 -2.300 2.789 1.00 17.57 A C
389
- ATOM 388 SG CYS A 56 10.581 -1.791 4.528 1.00 18.39 A S
390
- ATOM 389 N AASP A 57 8.178 -0.625 2.256 0.41 19.99 A N
391
- ATOM 390 CA AASP A 57 7.012 0.167 2.732 0.41 19.25 A C
392
- ATOM 391 C AASP A 57 6.268 -0.621 3.823 0.41 18.72 A C
393
- ATOM 392 O AASP A 57 5.058 -0.420 3.975 0.41 19.81 A O
394
- ATOM 393 CB AASP A 57 6.079 0.550 1.581 0.41 19.76 A C
395
- ATOM 394 CG AASP A 57 5.387 -0.635 0.931 0.41 20.00 A C
396
- ATOM 395 OD1AASP A 57 5.552 -1.757 1.425 0.41 20.87 A O
397
- ATOM 396 OD2AASP A 57 4.707 -0.423 -0.085 0.41 22.04 A O
398
- ATOM 397 N CYS A 58 6.980 -1.469 4.564 1.00 19.73 A N
399
- ATOM 398 CA CYS A 58 6.409 -2.220 5.717 1.00 17.32 A C
400
- ATOM 399 C CYS A 58 5.786 -1.262 6.719 1.00 16.56 A C
401
- ATOM 400 O CYS A 58 6.382 -0.141 6.957 1.00 14.31 A O
402
- ATOM 401 CB CYS A 58 7.433 -3.007 6.515 1.00 18.14 A C
403
- ATOM 402 SG CYS A 58 8.140 -4.430 5.658 1.00 17.99 A S
404
- ATOM 403 N GLN A 59 4.652 -1.717 7.268 1.00 17.82 A N
405
- ATOM 404 CA GLN A 59 3.911 -1.044 8.354 1.00 17.77 A C
406
- ATOM 405 C GLN A 59 3.818 -1.992 9.539 1.00 14.15 A C
407
- ATOM 406 O GLN A 59 3.081 -1.651 10.455 1.00 15.10 A O
408
- ATOM 407 CB GLN A 59 2.517 -0.592 7.939 1.00 19.41 A C
409
- ATOM 408 CG GLN A 59 2.559 0.639 7.058 1.00 20.30 A C
410
- ATOM 409 CD GLN A 59 1.200 1.198 6.725 1.00 20.21 A C
411
- ATOM 410 NE2 GLN A 59 0.532 1.795 7.698 1.00 22.75 A N
412
- ATOM 411 OE1 GLN A 59 0.748 1.092 5.587 1.00 26.26 A O
413
- ATOM 412 N THR A 60 4.621 -3.053 9.557 1.00 14.23 A N
414
- ATOM 413 CA THR A 60 4.701 -3.881 10.780 1.00 14.71 A C
415
- ATOM 414 C THR A 60 6.169 -4.119 11.116 1.00 13.69 A C
416
- ATOM 415 O THR A 60 7.018 -4.291 10.207 1.00 15.15 A O
417
- ATOM 416 CB THR A 60 3.885 -5.164 10.646 1.00 15.38 A C
418
- ATOM 417 CG2 THR A 60 2.426 -4.911 10.350 1.00 15.64 A C
419
- ATOM 418 OG1 THR A 60 4.517 -5.916 9.639 1.00 20.61 A O
420
- ATOM 419 N GLY A 61 6.452 -4.107 12.406 1.00 11.74 A N
421
- ATOM 420 CA GLY A 61 7.826 -4.373 12.835 1.00 10.44 A C
422
- ATOM 421 C GLY A 61 7.890 -4.484 14.334 1.00 10.79 A C
423
- ATOM 422 O GLY A 61 6.893 -4.737 14.933 1.00 11.74 A O
424
- ATOM 423 N VAL A 62 9.077 -4.345 14.845 1.00 8.93 A N
425
- ATOM 424 CA VAL A 62 9.308 -4.488 16.300 1.00 9.58 A C
426
- ATOM 425 C VAL A 62 10.212 -3.342 16.720 1.00 9.53 A C
427
- ATOM 426 O VAL A 62 11.197 -3.064 16.023 1.00 11.57 A O
428
- ATOM 427 CB VAL A 62 9.945 -5.855 16.570 1.00 9.64 A C
429
- ATOM 428 CG1 VAL A 62 10.414 -5.966 18.013 1.00 10.87 A C
430
- ATOM 429 CG2 VAL A 62 9.000 -6.974 16.190 1.00 9.19 A C
431
- ATOM 430 N TYR A 63 9.907 -2.701 17.844 1.00 10.13 A N
432
- ATOM 431 CA TYR A 63 10.780 -1.610 18.331 1.00 9.37 A C
433
- ATOM 432 C TYR A 63 11.246 -1.915 19.750 1.00 10.69 A C
434
- ATOM 433 O TYR A 63 10.545 -2.599 20.498 1.00 11.67 A O
435
- ATOM 434 CB TYR A 63 10.074 -0.255 18.273 1.00 9.92 A C
436
- ATOM 435 CG TYR A 63 9.169 0.092 19.439 1.00 10.24 A C
437
- ATOM 436 CD1 TYR A 63 7.887 -0.424 19.536 1.00 11.46 A C
438
- ATOM 437 CD2 TYR A 63 9.588 0.979 20.421 1.00 11.89 A C
439
- ATOM 438 CE1 TYR A 63 7.028 -0.052 20.549 1.00 12.34 A C
440
- ATOM 439 CE2 TYR A 63 8.753 1.335 21.469 1.00 14.36 A C
441
- ATOM 440 CZ TYR A 63 7.483 0.782 21.553 1.00 14.31 A C
442
- ATOM 441 OH TYR A 63 6.628 1.144 22.562 1.00 15.78 A O
443
- ATOM 442 N TYR A 64 12.392 -1.360 20.069 1.00 10.82 A N
444
- ATOM 443 CA TYR A 64 12.960 -1.459 21.421 1.00 12.53 A C
445
- ATOM 444 C TYR A 64 12.514 -0.269 22.239 1.00 12.63 A C
446
- ATOM 445 O TYR A 64 12.737 0.889 21.914 1.00 11.14 A O
447
- ATOM 446 CB TYR A 64 14.475 -1.584 21.381 1.00 14.15 A C
448
- ATOM 447 CG TYR A 64 15.030 -1.779 22.763 1.00 16.94 A C
449
- ATOM 448 CD1 TYR A 64 14.682 -2.916 23.481 1.00 18.57 A C
450
- ATOM 449 CD2 TYR A 64 15.865 -0.846 23.343 1.00 18.76 A C
451
- ATOM 450 CE1 TYR A 64 15.181 -3.139 24.754 1.00 20.85 A C
452
- ATOM 451 CE2 TYR A 64 16.355 -1.047 24.624 1.00 21.74 A C
453
- ATOM 452 CZ TYR A 64 16.018 -2.200 25.314 1.00 22.81 A C
454
- ATOM 453 OH TYR A 64 16.465 -2.404 26.584 1.00 23.78 A O
455
- ATOM 454 N CYS A 65 12.032 -0.598 23.432 1.00 13.25 A N
456
- ATOM 455 CA CYS A 65 11.476 0.377 24.388 1.00 14.16 A C
457
- ATOM 456 C CYS A 65 12.309 0.295 25.678 1.00 16.53 A C
458
- ATOM 457 O CYS A 65 12.034 -0.630 26.516 1.00 17.19 A O
459
- ATOM 458 CB CYS A 65 9.997 0.145 24.652 1.00 14.85 A C
460
- ATOM 459 SG CYS A 65 9.373 1.162 26.011 1.00 16.99 A S
461
- ATOM 460 N SER A 66 13.326 1.168 25.797 1.00 17.69 A N
462
- ATOM 461 CA SER A 66 14.311 1.156 26.913 1.00 19.44 A C
463
- ATOM 462 C SER A 66 13.576 1.258 28.250 1.00 19.96 A C
464
- ATOM 463 O SER A 66 13.983 0.532 29.190 1.00 21.67 A O
465
- ATOM 464 CB SER A 66 15.349 2.250 26.762 1.00 20.00 A C
466
- ATOM 465 OG SER A 66 14.766 3.541 26.861 1.00 21.59 A O
467
- ATOM 466 N SER A 67 12.525 2.070 28.323 1.00 18.99 A N
468
- ATOM 467 CA SER A 67 11.743 2.344 29.565 1.00 19.40 A C
469
- ATOM 468 C SER A 67 10.876 1.149 29.958 1.00 20.73 A C
470
- ATOM 469 O SER A 67 10.097 1.335 30.950 1.00 20.75 A O
471
- ATOM 470 CB SER A 67 10.906 3.560 29.458 1.00 20.60 A C
472
- ATOM 471 OG SER A 67 9.839 3.421 28.521 1.00 20.31 A O
473
- ATOM 472 N ARG A 68 11.010 0.007 29.259 1.00 20.34 A N
474
- ATOM 473 CA ARG A 68 10.388 -1.300 29.616 1.00 18.37 A C
475
- ATOM 474 C ARG A 68 11.376 -2.450 29.466 1.00 18.75 A C
476
- ATOM 475 O ARG A 68 10.987 -3.592 29.763 1.00 20.89 A O
477
- ATOM 476 CB ARG A 68 9.153 -1.575 28.747 1.00 16.41 A C
478
- ATOM 477 CG ARG A 68 8.032 -0.560 28.881 1.00 16.15 A C
479
- ATOM 478 CD ARG A 68 7.260 -0.830 30.185 1.00 17.10 A C
480
- ATOM 479 NE ARG A 68 6.176 0.105 30.402 1.00 17.48 A N
481
- ATOM 480 CZ ARG A 68 6.304 1.303 30.997 1.00 19.19 A C
482
- ATOM 481 NH1 ARG A 68 7.490 1.689 31.438 1.00 20.27 A N
483
- ATOM 482 NH2 ARG A 68 5.259 2.086 31.143 1.00 20.10 A N
484
- ATOM 483 N ARG A 69 12.611 -2.194 29.024 1.00 19.80 A N
485
- ATOM 484 CA ARG A 69 13.587 -3.231 28.641 1.00 22.23 A C
486
- ATOM 485 C ARG A 69 12.879 -4.267 27.778 1.00 23.72 A C
487
- ATOM 486 O ARG A 69 13.030 -5.466 28.042 1.00 23.72 A O
488
- ATOM 487 CB ARG A 69 14.169 -3.880 29.897 1.00 24.73 A C
489
- ATOM 488 CG ARG A 69 15.258 -3.046 30.542 1.00 26.45 A C
490
- ATOM 489 CD ARG A 69 15.761 -3.681 31.809 1.00 28.02 A C
491
- ATOM 490 NE ARG A 69 16.536 -2.721 32.596 1.00 30.74 A N
492
- ATOM 491 CZ ARG A 69 16.257 -2.302 33.840 1.00 33.97 A C
493
- ATOM 492 NH1 ARG A 69 15.176 -2.727 34.488 1.00 33.51 A N
494
- ATOM 493 NH2 ARG A 69 17.078 -1.444 34.437 1.00 31.93 A N
495
- ATOM 494 N LYS A 70 12.107 -3.822 26.788 1.00 21.66 A N
496
- ATOM 495 CA LYS A 70 11.234 -4.746 26.028 1.00 22.19 A C
497
- ATOM 496 C LYS A 70 11.206 -4.330 24.558 1.00 18.83 A C
498
- ATOM 497 O LYS A 70 11.111 -3.122 24.289 1.00 18.91 A O
499
- ATOM 498 CB LYS A 70 9.797 -4.750 26.566 1.00 23.47 A C
500
- ATOM 499 CG LYS A 70 9.526 -5.765 27.677 1.00 27.90 A C
501
- ATOM 500 CD LYS A 70 8.151 -6.389 27.598 1.00 31.55 A C
502
- ATOM 501 CE LYS A 70 7.812 -7.232 28.812 1.00 35.41 A C
503
- ATOM 502 NZ LYS A 70 7.971 -6.487 30.083 1.00 38.76 A N
504
- ATOM 503 N HIS A 71 11.157 -5.335 23.703 1.00 17.11 A N
505
- ATOM 504 CA HIS A 71 10.887 -5.198 22.249 1.00 15.14 A C
506
- ATOM 505 C HIS A 71 9.412 -5.506 22.048 1.00 16.06 A C
507
- ATOM 506 O HIS A 71 8.926 -6.541 22.536 1.00 18.60 A O
508
- ATOM 507 CB HIS A 71 11.752 -6.135 21.427 1.00 15.17 A C
509
- ATOM 508 CG HIS A 71 13.213 -5.840 21.479 1.00 14.80 A C
510
- ATOM 509 CD2 HIS A 71 14.143 -6.132 22.410 1.00 16.47 A C
511
- ATOM 510 ND1 HIS A 71 13.893 -5.174 20.452 1.00 16.49 A N
512
- ATOM 511 CE1 HIS A 71 15.160 -5.044 20.788 1.00 14.90 A C
513
- ATOM 512 NE2 HIS A 71 15.342 -5.641 21.941 1.00 18.05 A N
514
- ATOM 513 N TYR A 72 8.713 -4.601 21.391 1.00 13.00 A N
515
- ATOM 514 CA TYR A 72 7.264 -4.714 21.148 1.00 12.47 A C
516
- ATOM 515 C TYR A 72 7.005 -4.802 19.661 1.00 11.77 A C
517
- ATOM 516 O TYR A 72 7.476 -3.950 18.925 1.00 11.60 A O
518
- ATOM 517 CB TYR A 72 6.513 -3.496 21.659 1.00 13.71 A C
519
- ATOM 518 CG TYR A 72 6.483 -3.355 23.159 1.00 16.00 A C
520
- ATOM 519 CD1 TYR A 72 5.682 -4.194 23.924 1.00 16.27 A C
521
- ATOM 520 CD2 TYR A 72 7.243 -2.392 23.795 1.00 16.91 A C
522
- ATOM 521 CE1 TYR A 72 5.630 -4.060 25.313 1.00 15.51 A C
523
- ATOM 522 CE2 TYR A 72 7.168 -2.211 25.170 1.00 15.99 A C
524
- ATOM 523 CZ TYR A 72 6.376 -3.064 25.917 1.00 19.02 A C
525
- ATOM 524 OH TYR A 72 6.346 -2.841 27.258 1.00 19.57 A O
526
- ATOM 525 N PRO A 73 6.186 -5.773 19.240 1.00 11.88 A N
527
- ATOM 526 CA PRO A 73 5.702 -5.801 17.874 1.00 12.05 A C
528
- ATOM 527 C PRO A 73 4.640 -4.717 17.717 1.00 13.35 A C
529
- ATOM 528 O PRO A 73 3.764 -4.595 18.558 1.00 14.55 A O
530
- ATOM 529 CB PRO A 73 5.102 -7.216 17.670 1.00 12.47 A C
531
- ATOM 530 CG PRO A 73 4.843 -7.720 19.074 1.00 13.68 A C
532
- ATOM 531 CD PRO A 73 5.736 -6.932 20.019 1.00 13.14 A C
533
- ATOM 532 N VAL A 74 4.723 -3.958 16.625 1.00 11.78 A N
534
- ATOM 533 CA VAL A 74 3.792 -2.831 16.346 1.00 12.07 A C
535
- ATOM 534 C VAL A 74 3.452 -2.771 14.879 1.00 12.36 A C
536
- ATOM 535 O VAL A 74 4.263 -3.105 14.039 1.00 12.24 A O
537
- ATOM 536 CB VAL A 74 4.417 -1.495 16.736 1.00 12.92 A C
538
- ATOM 537 CG1 VAL A 74 4.400 -1.307 18.224 1.00 13.80 A C
539
- ATOM 538 CG2 VAL A 74 5.807 -1.322 16.146 1.00 12.56 A C
540
- ATOM 539 N SER A 75 2.264 -2.250 14.627 1.00 11.96 A N
541
- ATOM 540 CA SER A 75 1.816 -1.654 13.358 1.00 14.04 A C
542
- ATOM 541 C SER A 75 2.113 -0.166 13.411 1.00 13.16 A C
543
- ATOM 542 O SER A 75 1.845 0.424 14.442 1.00 13.87 A O
544
- ATOM 543 CB SER A 75 0.340 -1.837 13.219 1.00 15.75 A C
545
- ATOM 544 OG SER A 75 0.064 -3.192 13.334 1.00 22.06 A O
546
- ATOM 545 N PHE A 76 2.613 0.428 12.329 1.00 13.76 A N
547
- ATOM 546 CA PHE A 76 2.981 1.861 12.345 1.00 13.62 A C
548
- ATOM 547 C PHE A 76 2.537 2.468 11.032 1.00 14.92 A C
549
- ATOM 548 O PHE A 76 2.471 1.753 10.027 1.00 15.78 A O
550
- ATOM 549 CB PHE A 76 4.471 2.088 12.614 1.00 13.25 A C
551
- ATOM 550 CG PHE A 76 5.393 1.306 11.722 1.00 12.48 A C
552
- ATOM 551 CD1 PHE A 76 5.781 0.029 12.059 1.00 12.84 A C
553
- ATOM 552 CD2 PHE A 76 5.931 1.874 10.569 1.00 12.58 A C
554
- ATOM 553 CE1 PHE A 76 6.647 -0.697 11.269 1.00 12.39 A C
555
- ATOM 554 CE2 PHE A 76 6.787 1.134 9.772 1.00 11.53 A C
556
- ATOM 555 CZ PHE A 76 7.172 -0.139 10.119 1.00 11.70 A C
557
- ATOM 556 N SER A 77 2.253 3.772 11.078 1.00 17.22 A N
558
- ATOM 557 CA SER A 77 1.823 4.560 9.882 1.00 19.66 A C
559
- ATOM 558 C SER A 77 2.995 4.739 8.917 1.00 20.96 A C
560
- ATOM 559 O SER A 77 4.110 4.510 9.322 1.00 21.60 A O
561
- ATOM 560 CB SER A 77 1.221 5.858 10.285 1.00 20.95 A C
562
- ATOM 561 OG SER A 77 2.102 6.649 11.056 1.00 22.06 A O
563
- ATOM 562 N LYS A 78 2.733 5.113 7.657 1.00 21.77 A N
564
- ATOM 563 CA LYS A 78 3.798 5.409 6.648 1.00 21.74 A C
565
- ATOM 564 C LYS A 78 4.396 6.767 7.001 1.00 20.05 A C
566
- ATOM 565 O LYS A 78 3.782 7.544 7.701 1.00 21.58 A O
567
- ATOM 566 CB LYS A 78 3.222 5.358 5.228 1.00 24.50 A C
568
- ATOM 567 CG LYS A 78 2.729 3.979 4.798 1.00 25.66 A C
569
- ATOM 568 CD LYS A 78 2.283 3.905 3.344 1.00 27.84 A C
570
- ATOM 569 CE LYS A 78 2.295 2.498 2.778 1.00 29.82 A C
571
- ATOM 570 NZ LYS A 78 2.115 2.521 1.301 1.00 34.02 A N
572
- ATOM 571 N PRO A 79 5.664 7.040 6.633 1.00 23.62 A N
573
- ATOM 572 CA PRO A 79 6.282 8.327 6.990 1.00 25.39 A C
574
- ATOM 573 C PRO A 79 5.378 9.505 6.575 1.00 27.27 A C
575
- ATOM 574 O PRO A 79 4.933 9.516 5.438 1.00 30.89 A O
576
- ATOM 575 CB PRO A 79 7.597 8.284 6.215 1.00 25.12 A C
577
- ATOM 576 CG PRO A 79 7.914 6.814 6.084 1.00 24.13 A C
578
- ATOM 577 CD PRO A 79 6.567 6.133 5.919 1.00 24.16 A C
579
- ATOM 578 N SER A 80 5.135 10.441 7.503 0.70 28.93 A N
580
- ATOM 579 CA SER A 80 4.124 11.529 7.397 0.70 30.57 A C
581
- ATOM 580 C SER A 80 4.583 12.805 8.118 0.70 30.99 A C
582
- ATOM 581 O SER A 80 5.575 12.752 8.869 0.70 27.49 A O
583
- ATOM 582 CB SER A 80 2.799 11.082 7.955 0.70 30.99 A C
584
- ATOM 583 OG SER A 80 2.411 9.830 7.412 0.70 33.54 A O
585
- ATOM 584 N LEU A 81 3.836 13.898 7.914 0.70 31.28 A N
586
- ATOM 585 CA LEU A 81 4.005 15.208 8.592 0.70 34.36 A C
587
- ATOM 586 C LEU A 81 3.002 15.294 9.747 0.70 35.37 A C
588
- ATOM 587 O LEU A 81 1.826 15.621 9.490 0.70 37.24 A O
589
- ATOM 588 CB LEU A 81 3.783 16.325 7.565 0.70 35.43 A C
590
- ATOM 589 CG LEU A 81 4.305 17.705 7.962 0.70 36.49 A C
591
- ATOM 590 CD1 LEU A 81 5.825 17.745 7.897 0.70 35.02 A C
592
- ATOM 591 CD2 LEU A 81 3.707 18.784 7.070 0.70 37.85 A C
593
- ATOM 592 N ILE A 82 3.457 15.020 10.970 1.00 35.65 A N
594
- ATOM 593 CA ILE A 82 2.583 14.899 12.173 1.00 38.03 A C
595
- ATOM 594 C ILE A 82 2.884 16.065 13.105 1.00 39.46 A C
596
- ATOM 595 O ILE A 82 4.052 16.496 13.120 1.00 36.61 A O
597
- ATOM 596 CB ILE A 82 2.870 13.561 12.881 1.00 40.44 A C
598
- ATOM 597 CG1 ILE A 82 2.829 12.361 11.925 1.00 41.55 A C
599
- ATOM 598 CG2 ILE A 82 1.956 13.376 14.074 1.00 42.97 A C
600
- ATOM 599 CD1 ILE A 82 1.453 11.986 11.445 1.00 43.02 A C
601
- ATOM 600 N PHE A 83 1.887 16.502 13.877 1.00 36.26 A N
602
- ATOM 601 CA PHE A 83 2.032 17.486 14.977 1.00 38.53 A C
603
- ATOM 602 C PHE A 83 2.334 16.747 16.286 1.00 40.05 A C
604
- ATOM 603 O PHE A 83 1.566 15.821 16.631 1.00 36.58 A O
605
- ATOM 604 CB PHE A 83 0.768 18.337 15.120 1.00 40.67 A C
606
- ATOM 605 CG PHE A 83 0.897 19.423 16.155 1.00 40.14 A C
607
- ATOM 606 CD1 PHE A 83 1.309 20.691 15.789 1.00 41.67 A C
608
- ATOM 607 CD2 PHE A 83 0.643 19.168 17.495 1.00 38.91 A C
609
- ATOM 608 CE1 PHE A 83 1.443 21.693 16.737 1.00 41.75 A C
610
- ATOM 609 CE2 PHE A 83 0.786 20.168 18.446 1.00 40.89 A C
611
- ATOM 610 CZ PHE A 83 1.197 21.424 18.066 1.00 42.25 A C
612
- ATOM 611 N VAL A 84 3.390 17.151 17.008 1.00 34.35 A N
613
- ATOM 612 CA VAL A 84 3.845 16.479 18.260 1.00 36.26 A C
614
- ATOM 613 C VAL A 84 3.676 17.426 19.460 1.00 36.69 A C
615
- ATOM 614 O VAL A 84 4.108 18.573 19.388 1.00 41.00 A O
616
- ATOM 615 CB VAL A 84 5.301 15.981 18.110 1.00 33.39 A C
617
- ATOM 616 CG1 VAL A 84 5.740 15.163 19.318 1.00 33.86 A C
618
- ATOM 617 CG2 VAL A 84 5.486 15.190 16.825 1.00 34.30 A C
619
- ATOM 618 N GLU A 85 3.124 16.928 20.567 1.00 44.58 A N
620
- ATOM 619 CA GLU A 85 2.964 17.708 21.824 1.00 44.71 A C
621
- ATOM 620 C GLU A 85 4.329 17.817 22.523 1.00 43.14 A C
622
- ATOM 621 O GLU A 85 5.232 16.991 22.218 1.00 37.46 A O
623
- ATOM 622 CB GLU A 85 1.914 17.064 22.731 1.00 52.07 A C
624
- ATOM 623 CG GLU A 85 0.556 16.858 22.063 1.00 56.88 A C
625
- ATOM 624 CD GLU A 85 0.003 18.062 21.317 1.00 59.87 A C
626
- ATOM 625 OE1 GLU A 85 0.066 19.177 21.869 1.00 62.70 A O
627
- ATOM 626 OE2 GLU A 85 -0.481 17.886 20.180 1.00 62.73 A O
628
- ATOM 627 N ALA A 86 4.467 18.813 23.406 1.00 36.58 A N
629
- ATOM 628 CA ALA A 86 5.724 19.207 24.078 1.00 35.64 A C
630
- ATOM 629 C ALA A 86 6.336 18.013 24.818 1.00 37.91 A C
631
- ATOM 630 O ALA A 86 5.610 17.260 25.524 1.00 33.21 A O
632
- ATOM 631 CB ALA A 86 5.459 20.348 25.036 1.00 39.04 A C
633
- ATOM 632 N SER A 87 7.653 17.879 24.695 1.00 38.72 A N
634
- ATOM 633 CA SER A 87 8.479 16.858 25.384 1.00 39.61 A C
635
- ATOM 634 C SER A 87 9.516 17.588 26.246 1.00 38.51 A C
636
- ATOM 635 O SER A 87 9.597 18.838 26.140 1.00 33.29 A O
637
- ATOM 636 CB SER A 87 9.117 15.958 24.360 1.00 41.56 A C
638
- ATOM 637 OG SER A 87 9.516 16.726 23.230 1.00 42.68 A O
639
- ATOM 638 N GLU A 88 10.301 16.852 27.036 1.00 35.17 A N
640
- ATOM 639 CA GLU A 88 11.383 17.452 27.868 1.00 35.34 A C
641
- ATOM 640 C GLU A 88 12.458 18.070 26.943 1.00 33.84 A C
642
- ATOM 641 O GLU A 88 13.138 19.017 27.368 1.00 31.75 A O
643
- ATOM 642 CB GLU A 88 11.912 16.406 28.857 1.00 36.23 A C
644
- ATOM 643 CG GLU A 88 12.898 15.420 28.266 1.00 36.79 A C
645
- ATOM 644 CD GLU A 88 13.610 14.529 29.276 1.00 39.73 A C
646
- ATOM 645 OE1 GLU A 88 12.945 14.061 30.231 1.00 40.11 A O
647
- ATOM 646 OE2 GLU A 88 14.822 14.293 29.094 1.00 40.76 A O
648
- ATOM 647 N TYR A 89 12.549 17.613 25.690 1.00 30.81 A N
649
- ATOM 648 CA TYR A 89 13.671 17.903 24.755 1.00 29.28 A C
650
- ATOM 649 C TYR A 89 13.187 18.680 23.506 1.00 30.78 A C
651
- ATOM 650 O TYR A 89 14.039 19.050 22.659 1.00 35.56 A O
652
- ATOM 651 CB TYR A 89 14.384 16.577 24.441 1.00 25.43 A C
653
- ATOM 652 CG TYR A 89 13.495 15.504 23.860 1.00 24.65 A C
654
- ATOM 653 CD1 TYR A 89 12.922 14.534 24.662 1.00 25.19 A C
655
- ATOM 654 CD2 TYR A 89 13.190 15.479 22.510 1.00 24.11 A C
656
- ATOM 655 CE1 TYR A 89 12.080 13.563 24.137 1.00 24.96 A C
657
- ATOM 656 CE2 TYR A 89 12.359 14.507 21.970 1.00 25.67 A C
658
- ATOM 657 CZ TYR A 89 11.804 13.538 22.786 1.00 25.54 A C
659
- ATOM 658 OH TYR A 89 10.999 12.555 22.268 1.00 24.33 A O
660
- ATOM 659 N TYR A 90 11.876 18.937 23.364 1.00 30.78 A N
661
- ATOM 660 CA TYR A 90 11.283 19.751 22.262 1.00 29.80 A C
662
- ATOM 661 C TYR A 90 9.985 20.402 22.725 1.00 31.26 A C
663
- ATOM 662 O TYR A 90 9.391 19.978 23.719 1.00 32.28 A O
664
- ATOM 663 CB TYR A 90 10.939 18.911 21.022 1.00 30.44 A C
665
- ATOM 664 CG TYR A 90 12.085 18.559 20.106 1.00 28.57 A C
666
- ATOM 665 CD1 TYR A 90 13.003 19.506 19.666 1.00 28.25 A C
667
- ATOM 666 CD2 TYR A 90 12.248 17.257 19.664 1.00 28.22 A C
668
- ATOM 667 CE1 TYR A 90 14.038 19.158 18.807 1.00 28.61 A C
669
- ATOM 668 CE2 TYR A 90 13.273 16.897 18.802 1.00 28.76 A C
670
- ATOM 669 CZ TYR A 90 14.172 17.849 18.363 1.00 27.74 A C
671
- ATOM 670 OH TYR A 90 15.204 17.455 17.553 1.00 26.74 A O
672
- ATOM 671 N PRO A 91 9.493 21.420 21.980 1.00 31.02 A N
673
- ATOM 672 CA PRO A 91 8.209 22.045 22.275 1.00 29.78 A C
674
- ATOM 673 C PRO A 91 7.137 21.236 21.538 1.00 30.92 A C
675
- ATOM 674 O PRO A 91 7.529 20.474 20.709 1.00 26.80 A O
676
- ATOM 675 CB PRO A 91 8.420 23.445 21.668 1.00 29.56 A C
677
- ATOM 676 CG PRO A 91 9.220 23.168 20.400 1.00 31.30 A C
678
- ATOM 677 CD PRO A 91 10.133 22.019 20.788 1.00 29.91 A C
679
- ATOM 678 N ALA A 92 5.847 21.460 21.810 1.00 30.10 A N
680
- ATOM 679 CA ALA A 92 4.769 21.133 20.853 1.00 30.99 A C
681
- ATOM 680 C ALA A 92 5.163 21.731 19.489 1.00 32.75 A C
682
- ATOM 681 O ALA A 92 5.581 22.917 19.435 1.00 31.62 A O
683
- ATOM 682 CB ALA A 92 3.444 21.669 21.331 1.00 33.72 A C
684
- ATOM 683 N ARG A 93 5.118 20.928 18.430 1.00 32.21 A N
685
- ATOM 684 CA ARG A 93 5.575 21.331 17.074 1.00 34.70 A C
686
- ATOM 685 C ARG A 93 5.127 20.238 16.096 1.00 35.08 A C
687
- ATOM 686 O ARG A 93 4.725 19.145 16.579 1.00 31.58 A O
688
- ATOM 687 CB ARG A 93 7.101 21.554 17.076 1.00 34.66 A C
689
- ATOM 688 CG ARG A 93 7.923 20.272 17.209 1.00 36.95 A C
690
- ATOM 689 CD ARG A 93 9.442 20.408 17.233 1.00 38.29 A C
691
- ATOM 690 NE ARG A 93 10.093 19.189 16.728 1.00 39.06 A N
692
- ATOM 691 CZ ARG A 93 11.071 19.118 15.807 1.00 42.93 A C
693
- ATOM 692 NH1 ARG A 93 11.614 20.204 15.276 1.00 41.00 A N
694
- ATOM 693 NH2 ARG A 93 11.523 17.932 15.429 1.00 39.87 A N
695
- ATOM 694 N TYR A 94 5.208 20.515 14.790 1.00 36.15 A N
696
- ATOM 695 CA TYR A 94 5.184 19.514 13.696 1.00 38.22 A C
697
- ATOM 696 C TYR A 94 6.563 18.867 13.554 1.00 36.36 A C
698
- ATOM 697 O TYR A 94 7.571 19.546 13.872 1.00 37.43 A O
699
- ATOM 698 CB TYR A 94 4.825 20.150 12.352 1.00 43.80 A C
700
- ATOM 699 CG TYR A 94 3.345 20.195 12.078 1.00 53.13 A C
701
- ATOM 700 CD1 TYR A 94 2.726 19.199 11.343 1.00 57.25 A C
702
- ATOM 701 CD2 TYR A 94 2.556 21.216 12.581 1.00 60.04 A C
703
- ATOM 702 CE1 TYR A 94 1.364 19.225 11.090 1.00 60.96 A C
704
- ATOM 703 CE2 TYR A 94 1.190 21.255 12.345 1.00 61.71 A C
705
- ATOM 704 CZ TYR A 94 0.592 20.255 11.598 1.00 61.33 A C
706
- ATOM 705 OH TYR A 94 -0.749 20.301 11.355 1.00 63.97 A O
707
- ATOM 706 N GLN A 95 6.589 17.622 13.051 1.00 33.13 A N
708
- ATOM 707 CA GLN A 95 7.805 16.843 12.684 1.00 27.97 A C
709
- ATOM 708 C GLN A 95 7.520 16.069 11.392 1.00 25.78 A C
710
- ATOM 709 O GLN A 95 6.388 15.535 11.277 1.00 29.89 A O
711
- ATOM 710 CB GLN A 95 8.151 15.926 13.853 1.00 27.24 A C
712
- ATOM 711 CG GLN A 95 9.392 15.081 13.636 1.00 26.87 A C
713
- ATOM 712 CD GLN A 95 9.927 14.534 14.939 1.00 24.24 A C
714
- ATOM 713 NE2 GLN A 95 10.472 13.327 14.880 1.00 22.96 A N
715
- ATOM 714 OE1 GLN A 95 9.845 15.157 15.985 1.00 23.18 A O
716
- ATOM 715 N SER A 96 8.481 15.975 10.465 1.00 26.51 A N
717
- ATOM 716 CA SER A 96 8.358 15.287 9.152 1.00 25.61 A C
718
- ATOM 717 C SER A 96 8.966 13.879 9.196 1.00 25.33 A C
719
- ATOM 718 O SER A 96 9.723 13.579 10.140 1.00 24.28 A O
720
- ATOM 719 CB SER A 96 8.995 16.083 8.043 1.00 27.38 A C
721
- ATOM 720 OG SER A 96 10.399 16.210 8.246 1.00 28.59 A O
722
- ATOM 721 N HIS A 97 8.656 13.064 8.179 0.70 23.95 A N
723
- ATOM 722 CA HIS A 97 9.124 11.662 8.006 0.70 23.90 A C
724
- ATOM 723 C HIS A 97 8.902 10.872 9.304 0.70 22.64 A C
725
- ATOM 724 O HIS A 97 9.753 10.013 9.614 0.70 22.11 A O
726
- ATOM 725 CB HIS A 97 10.591 11.643 7.569 0.70 24.81 A C
727
- ATOM 726 CG HIS A 97 10.846 12.362 6.289 0.70 25.52 A C
728
- ATOM 727 CD2 HIS A 97 11.014 13.676 6.022 0.70 26.44 A C
729
- ATOM 728 ND1 HIS A 97 10.964 11.704 5.086 0.70 25.37 A N
730
- ATOM 729 CE1 HIS A 97 11.202 12.583 4.130 0.70 25.92 A C
731
- ATOM 730 NE2 HIS A 97 11.228 13.794 4.676 0.70 26.29 A N
732
- ATOM 731 N LEU A 98 7.804 11.159 10.012 1.00 21.94 A N
733
- ATOM 732 CA LEU A 98 7.450 10.502 11.290 1.00 21.34 A C
734
- ATOM 733 C LEU A 98 6.444 9.380 11.010 1.00 22.90 A C
735
- ATOM 734 O LEU A 98 5.524 9.570 10.175 1.00 22.11 A O
736
- ATOM 735 CB LEU A 98 6.864 11.494 12.295 1.00 21.37 A C
737
- ATOM 736 CG LEU A 98 6.728 10.962 13.719 1.00 21.51 A C
738
- ATOM 737 CD1 LEU A 98 8.092 10.636 14.295 1.00 18.60 A C
739
- ATOM 738 CD2 LEU A 98 5.978 11.906 14.646 1.00 20.28 A C
740
- ATOM 739 N MET A 99 6.621 8.267 11.728 1.00 17.65 A N
741
- ATOM 740 CA MET A 99 5.685 7.107 11.724 1.00 17.88 A C
742
- ATOM 741 C MET A 99 5.145 6.905 13.128 1.00 17.93 A C
743
- ATOM 742 O MET A 99 5.919 6.923 14.101 1.00 20.06 A O
744
- ATOM 743 CB MET A 99 6.391 5.831 11.256 1.00 15.46 A C
745
- ATOM 744 CG MET A 99 6.897 5.926 9.828 1.00 16.10 A C
746
- ATOM 745 SD MET A 99 8.053 4.687 9.382 1.00 18.26 A S
747
- ATOM 746 CE MET A 99 9.462 4.931 10.465 1.00 17.76 A C
748
- ATOM 747 N LEU A 100 3.836 6.685 13.256 1.00 17.00 A N
749
- ATOM 748 CA LEU A 100 3.209 6.530 14.585 1.00 18.10 A C
750
- ATOM 749 C LEU A 100 2.741 5.092 14.754 1.00 16.56 A C
751
- ATOM 750 O LEU A 100 2.329 4.462 13.766 1.00 17.81 A O
752
- ATOM 751 CB LEU A 100 2.009 7.480 14.715 1.00 22.00 A C
753
- ATOM 752 CG LEU A 100 2.393 8.935 14.948 1.00 24.91 A C
754
- ATOM 753 CD1 LEU A 100 1.166 9.827 14.849 1.00 27.05 A C
755
- ATOM 754 CD2 LEU A 100 3.107 9.098 16.286 1.00 24.34 A C
756
- ATOM 755 N ALA A 101 2.873 4.621 15.973 1.00 14.49 A N
757
- ATOM 756 CA ALA A 101 2.310 3.339 16.428 1.00 14.61 A C
758
- ATOM 757 C ALA A 101 1.702 3.566 17.791 1.00 14.92 A C
759
- ATOM 758 O ALA A 101 2.044 4.527 18.487 1.00 15.76 A O
760
- ATOM 759 CB ALA A 101 3.373 2.255 16.523 1.00 15.19 A C
761
- ATOM 760 N VAL A 102 0.878 2.620 18.208 1.00 15.37 A N
762
- ATOM 761 CA VAL A 102 0.370 2.570 19.599 1.00 15.61 A C
763
- ATOM 762 C VAL A 102 1.407 1.833 20.422 1.00 15.51 A C
764
- ATOM 763 O VAL A 102 1.694 0.676 20.119 1.00 16.21 A O
765
- ATOM 764 CB VAL A 102 -1.012 1.889 19.649 1.00 15.01 A C
766
- ATOM 765 CG1 VAL A 102 -1.547 1.793 21.064 1.00 15.83 A C
767
- ATOM 766 CG2 VAL A 102 -1.974 2.626 18.735 1.00 15.17 A C
768
- ATOM 767 N GLY A 103 1.943 2.498 21.439 1.00 15.61 A N
769
- ATOM 768 CA GLY A 103 3.005 1.910 22.260 1.00 15.67 A C
770
- ATOM 769 C GLY A 103 3.549 2.904 23.251 1.00 16.73 A C
771
- ATOM 770 O GLY A 103 3.230 4.091 23.142 1.00 18.89 A O
772
- ATOM 771 N HIS A 104 4.387 2.404 24.143 1.00 17.09 A N
773
- ATOM 772 CA HIS A 104 4.976 3.187 25.249 1.00 18.57 A C
774
- ATOM 773 C HIS A 104 6.246 3.864 24.729 1.00 18.88 A C
775
- ATOM 774 O HIS A 104 7.136 3.150 24.214 1.00 18.78 A O
776
- ATOM 775 CB HIS A 104 5.249 2.301 26.463 1.00 18.44 A C
777
- ATOM 776 CG HIS A 104 5.793 3.113 27.592 1.00 19.79 A C
778
- ATOM 777 CD2 HIS A 104 6.980 3.101 28.234 1.00 18.85 A C
779
- ATOM 778 ND1 HIS A 104 5.065 4.143 28.121 1.00 20.39 A N
780
- ATOM 779 CE1 HIS A 104 5.778 4.738 29.055 1.00 17.92 A C
781
- ATOM 780 NE2 HIS A 104 6.938 4.096 29.178 1.00 19.34 A N
782
- ATOM 781 N SER A 105 6.353 5.175 24.953 1.00 20.03 A N
783
- ATOM 782 CA SER A 105 7.534 5.988 24.571 1.00 20.48 A C
784
- ATOM 783 C SER A 105 7.705 7.125 25.578 1.00 21.40 A C
785
- ATOM 784 O SER A 105 6.876 8.053 25.575 1.00 25.10 A O
786
- ATOM 785 CB SER A 105 7.459 6.518 23.153 1.00 21.03 A C
787
- ATOM 786 OG SER A 105 8.656 7.225 22.802 1.00 22.07 A O
788
- ATOM 787 N GLU A 106 8.792 7.060 26.322 1.00 20.56 A N
789
- ATOM 788 CA GLU A 106 9.265 8.148 27.211 1.00 25.66 A C
790
- ATOM 789 C GLU A 106 10.462 8.810 26.541 1.00 26.21 A C
791
- ATOM 790 O GLU A 106 11.185 8.173 25.767 1.00 25.59 A O
792
- ATOM 791 CB GLU A 106 9.620 7.577 28.584 1.00 26.97 A C
793
- ATOM 792 CG GLU A 106 8.394 7.138 29.366 1.00 28.74 A C
794
- ATOM 793 CD GLU A 106 8.662 6.359 30.646 1.00 30.53 A C
795
- ATOM 794 OE1 GLU A 106 9.841 6.245 31.073 1.00 32.44 A O
796
- ATOM 795 OE2 GLU A 106 7.689 5.825 31.194 1.00 31.77 A O
797
- ATOM 796 N PRO A 107 10.724 10.091 26.881 1.00 27.69 A N
798
- ATOM 797 CA PRO A 107 11.835 10.841 26.290 1.00 27.25 A C
799
- ATOM 798 C PRO A 107 13.121 10.025 26.075 1.00 27.36 A C
800
- ATOM 799 O PRO A 107 13.676 10.080 24.962 1.00 28.97 A O
801
- ATOM 800 CB PRO A 107 11.989 11.966 27.328 1.00 27.73 A C
802
- ATOM 801 CG PRO A 107 10.557 12.263 27.713 1.00 28.08 A C
803
- ATOM 802 CD PRO A 107 9.961 10.878 27.871 1.00 26.45 A C
804
- ATOM 803 N GLY A 108 13.555 9.246 27.070 1.00 23.39 A N
805
- ATOM 804 CA GLY A 108 14.811 8.476 27.008 1.00 22.96 A C
806
- ATOM 805 C GLY A 108 14.739 7.224 26.137 1.00 19.64 A C
807
- ATOM 806 O GLY A 108 15.755 6.508 25.999 1.00 18.23 A O
808
- ATOM 807 N ASP A 109 13.549 6.876 25.655 1.00 20.61 A N
809
- ATOM 808 CA ASP A 109 13.392 5.771 24.683 1.00 18.09 A C
810
- ATOM 809 C ASP A 109 13.816 6.220 23.292 1.00 17.86 A C
811
- ATOM 810 O ASP A 109 14.075 5.334 22.438 1.00 15.06 A O
812
- ATOM 811 CB ASP A 109 11.942 5.317 24.602 1.00 17.25 A C
813
- ATOM 812 CG ASP A 109 11.517 4.593 25.859 1.00 15.85 A C
814
- ATOM 813 OD1 ASP A 109 12.343 3.815 26.348 1.00 16.37 A O
815
- ATOM 814 OD2 ASP A 109 10.372 4.799 26.264 1.00 19.19 A O
816
- ATOM 815 N CYS A 110 13.957 7.527 23.080 1.00 15.94 A N
817
- ATOM 816 CA CYS A 110 14.472 8.015 21.786 1.00 14.93 A C
818
- ATOM 817 C CYS A 110 15.742 7.238 21.463 1.00 13.84 A C
819
- ATOM 818 O CYS A 110 16.609 7.126 22.317 1.00 14.82 A O
820
- ATOM 819 CB CYS A 110 14.753 9.511 21.823 1.00 16.15 A C
821
- ATOM 820 SG CYS A 110 13.240 10.481 21.740 1.00 19.67 A S
822
- ATOM 821 N GLY A 111 15.891 6.821 20.202 1.00 10.35 A N
823
- ATOM 822 CA GLY A 111 17.060 6.123 19.706 1.00 11.46 A C
824
- ATOM 823 C GLY A 111 16.779 4.638 19.613 1.00 11.11 A C
825
- ATOM 824 O GLY A 111 17.574 3.939 19.001 1.00 12.07 A O
826
- ATOM 825 N GLY A 112 15.752 4.115 20.289 1.00 11.70 A N
827
- ATOM 826 CA GLY A 112 15.391 2.697 20.132 1.00 11.41 A C
828
- ATOM 827 C GLY A 112 15.128 2.356 18.680 1.00 10.62 A C
829
- ATOM 828 O GLY A 112 14.451 3.154 18.022 1.00 9.65 A O
830
- ATOM 829 N ILE A 113 15.660 1.263 18.193 1.00 11.07 A N
831
- ATOM 830 CA ILE A 113 15.418 0.855 16.778 1.00 10.66 A C
832
- ATOM 831 C ILE A 113 14.015 0.274 16.609 1.00 9.77 A C
833
- ATOM 832 O ILE A 113 13.570 -0.566 17.456 1.00 9.95 A O
834
- ATOM 833 CB ILE A 113 16.512 -0.121 16.341 1.00 12.51 A C
835
- ATOM 834 CG1 ILE A 113 17.754 0.708 16.022 1.00 13.95 A C
836
- ATOM 835 CG2 ILE A 113 16.138 -0.982 15.137 1.00 13.23 A C
837
- ATOM 836 CD1 ILE A 113 19.033 -0.095 15.978 1.00 14.66 A C
838
- ATOM 837 N LEU A 114 13.381 0.650 15.498 1.00 10.00 A N
839
- ATOM 838 CA LEU A 114 12.250 -0.057 14.861 1.00 9.98 A C
840
- ATOM 839 C LEU A 114 12.824 -0.857 13.700 1.00 10.28 A C
841
- ATOM 840 O LEU A 114 13.511 -0.248 12.837 1.00 10.76 A O
842
- ATOM 841 CB LEU A 114 11.251 0.981 14.372 1.00 9.66 A C
843
- ATOM 842 CG LEU A 114 10.057 0.469 13.584 1.00 10.04 A C
844
- ATOM 843 CD1 LEU A 114 9.187 -0.421 14.422 1.00 9.71 A C
845
- ATOM 844 CD2 LEU A 114 9.263 1.652 13.030 1.00 10.47 A C
846
- ATOM 845 N ARG A 115 12.501 -2.139 13.663 1.00 10.04 A N
847
- ATOM 846 CA ARG A 115 13.027 -3.047 12.616 1.00 10.54 A C
848
- ATOM 847 C ARG A 115 11.880 -3.856 12.023 1.00 11.84 A C
849
- ATOM 848 O ARG A 115 10.923 -4.187 12.691 1.00 11.40 A O
850
- ATOM 849 CB ARG A 115 14.142 -3.954 13.111 1.00 12.76 A C
851
- ATOM 850 CG ARG A 115 13.666 -4.861 14.228 1.00 13.66 A C
852
- ATOM 851 CD ARG A 115 14.852 -5.636 14.782 1.00 17.21 A C
853
- ATOM 852 NE ARG A 115 15.715 -4.869 15.666 1.00 20.48 A N
854
- ATOM 853 CZ ARG A 115 17.040 -4.644 15.504 1.00 22.46 A C
855
- ATOM 854 NH1 ARG A 115 17.710 -5.048 14.430 1.00 22.28 A N
856
- ATOM 855 NH2 ARG A 115 17.692 -3.954 16.422 1.00 23.29 A N
857
- ATOM 856 N CYS A 116 12.003 -4.114 10.735 1.00 11.36 A N
858
- ATOM 857 CA CYS A 116 11.048 -4.971 9.970 1.00 13.53 A C
859
- ATOM 858 C CYS A 116 11.848 -6.126 9.377 1.00 15.82 A C
860
- ATOM 859 O CYS A 116 13.041 -6.284 9.726 1.00 17.62 A O
861
- ATOM 860 CB CYS A 116 10.300 -4.179 8.908 1.00 12.17 A C
862
- ATOM 861 SG CYS A 116 11.389 -3.678 7.538 1.00 14.24 A S
863
- ATOM 862 N GLN A 117 11.222 -6.921 8.504 1.00 18.11 A N
864
- ATOM 863 CA GLN A 117 11.906 -8.083 7.888 1.00 19.05 A C
865
- ATOM 864 C GLN A 117 13.033 -7.601 6.963 1.00 19.32 A C
866
- ATOM 865 O GLN A 117 13.861 -8.421 6.519 1.00 24.87 A O
867
- ATOM 866 CB GLN A 117 10.872 -8.924 7.144 1.00 18.86 A C
868
- ATOM 867 CG GLN A 117 10.392 -8.267 5.856 1.00 20.79 A C
869
- ATOM 868 CD GLN A 117 9.386 -9.115 5.130 1.00 25.38 A C
870
- ATOM 869 NE2 GLN A 117 9.820 -9.707 4.023 1.00 28.38 A N
871
- ATOM 870 OE1 GLN A 117 8.246 -9.250 5.564 1.00 29.76 A O
872
- ATOM 871 N HIS A 118 13.064 -6.339 6.589 1.00 19.46 A N
873
- ATOM 872 CA HIS A 118 14.098 -5.841 5.645 1.00 20.13 A C
874
- ATOM 873 C HIS A 118 15.285 -5.210 6.398 1.00 22.44 A C
875
- ATOM 874 O HIS A 118 16.245 -4.825 5.696 1.00 27.66 A O
876
- ATOM 875 CB HIS A 118 13.415 -4.898 4.665 1.00 19.73 A C
877
- ATOM 876 CG HIS A 118 12.267 -5.512 3.934 1.00 22.10 A C
878
- ATOM 877 CD2 HIS A 118 12.213 -6.380 2.888 1.00 22.71 A C
879
- ATOM 878 ND1 HIS A 118 10.972 -5.149 4.188 1.00 20.66 A N
880
- ATOM 879 CE1 HIS A 118 10.157 -5.808 3.376 1.00 23.93 A C
881
- ATOM 880 NE2 HIS A 118 10.893 -6.575 2.586 1.00 21.35 A N
882
- ATOM 881 N GLY A 119 15.229 -5.070 7.744 1.00 21.35 A N
883
- ATOM 882 CA GLY A 119 16.274 -4.388 8.533 1.00 18.80 A C
884
- ATOM 883 C GLY A 119 15.767 -3.209 9.360 1.00 18.16 A C
885
- ATOM 884 O GLY A 119 14.573 -3.163 9.714 1.00 16.78 A O
886
- ATOM 885 N VAL A 120 16.648 -2.249 9.653 1.00 15.94 A N
887
- ATOM 886 CA VAL A 120 16.275 -1.061 10.457 1.00 15.65 A C
888
- ATOM 887 C VAL A 120 15.390 -0.140 9.651 1.00 14.93 A C
889
- ATOM 888 O VAL A 120 15.788 0.289 8.518 1.00 15.52 A O
890
- ATOM 889 CB VAL A 120 17.507 -0.312 10.972 1.00 14.22 A C
891
- ATOM 890 CG1 VAL A 120 17.075 0.948 11.709 1.00 14.42 A C
892
- ATOM 891 CG2 VAL A 120 18.368 -1.203 11.826 1.00 14.67 A C
893
- ATOM 892 N VAL A 121 14.236 0.193 10.203 1.00 13.84 A N
894
- ATOM 893 CA VAL A 121 13.245 1.127 9.612 1.00 13.43 A C
895
- ATOM 894 C VAL A 121 13.502 2.567 10.095 1.00 12.48 A C
896
- ATOM 895 O VAL A 121 13.277 3.501 9.374 1.00 13.22 A O
897
- ATOM 896 CB VAL A 121 11.832 0.634 9.979 1.00 13.10 A C
898
- ATOM 897 CG1 VAL A 121 10.765 1.637 9.578 1.00 12.92 A C
899
- ATOM 898 CG2 VAL A 121 11.589 -0.763 9.436 1.00 14.33 A C
900
- ATOM 899 N GLY A 122 13.778 2.750 11.383 1.00 11.69 A N
901
- ATOM 900 CA GLY A 122 13.843 4.078 11.985 1.00 11.70 A C
902
- ATOM 901 C GLY A 122 14.177 3.983 13.450 1.00 9.71 A C
903
- ATOM 902 O GLY A 122 14.485 2.870 13.937 1.00 9.66 A O
904
- ATOM 903 N ILE A 123 14.128 5.133 14.136 1.00 9.29 A N
905
- ATOM 904 CA ILE A 123 14.446 5.190 15.580 1.00 9.27 A C
906
- ATOM 905 C ILE A 123 13.343 5.966 16.292 1.00 9.63 A C
907
- ATOM 906 O ILE A 123 12.733 6.855 15.701 1.00 9.98 A O
908
- ATOM 907 CB ILE A 123 15.834 5.794 15.870 1.00 9.91 A C
909
- ATOM 908 CG1 ILE A 123 16.075 7.175 15.241 1.00 10.35 A C
910
- ATOM 909 CG2 ILE A 123 16.930 4.805 15.542 1.00 9.85 A C
911
- ATOM 910 CD1 ILE A 123 17.274 7.943 15.783 1.00 10.54 A C
912
- ATOM 911 N VAL A 124 13.081 5.584 17.526 1.00 10.01 A N
913
- ATOM 912 CA VAL A 124 12.096 6.301 18.352 1.00 11.58 A C
914
- ATOM 913 C VAL A 124 12.518 7.765 18.394 1.00 11.84 A C
915
- ATOM 914 O VAL A 124 13.701 8.086 18.697 1.00 11.74 A O
916
- ATOM 915 CB VAL A 124 12.068 5.704 19.758 1.00 10.58 A C
917
- ATOM 916 CG1 VAL A 124 11.230 6.533 20.711 1.00 11.62 A C
918
- ATOM 917 CG2 VAL A 124 11.602 4.256 19.753 1.00 11.40 A C
919
- ATOM 918 N SER A 125 11.542 8.630 18.168 1.00 12.96 A N
920
- ATOM 919 CA SER A 125 11.738 10.092 18.155 1.00 13.97 A C
921
- ATOM 920 C SER A 125 10.703 10.773 19.064 1.00 16.96 A C
922
- ATOM 921 O SER A 125 11.031 11.835 19.648 1.00 18.48 A O
923
- ATOM 922 CB SER A 125 11.677 10.603 16.779 1.00 14.96 A C
924
- ATOM 923 OG SER A 125 11.936 12.006 16.770 1.00 16.19 A O
925
- ATOM 924 N THR A 126 9.491 10.223 19.200 1.00 18.46 A N
926
- ATOM 925 CA THR A 126 8.414 10.888 19.975 1.00 18.60 A C
927
- ATOM 926 C THR A 126 7.655 9.891 20.855 1.00 20.30 A C
928
- ATOM 927 O THR A 126 7.755 8.657 20.651 1.00 19.71 A O
929
- ATOM 928 CB THR A 126 7.424 11.628 19.072 1.00 18.38 A C
930
- ATOM 929 CG2 THR A 126 8.079 12.510 18.025 1.00 17.51 A C
931
- ATOM 930 OG1 THR A 126 6.540 10.658 18.482 1.00 20.45 A O
932
- ATOM 931 N GLY A 127 6.903 10.442 21.814 1.00 21.88 A N
933
- ATOM 932 CA GLY A 127 6.198 9.697 22.875 1.00 26.62 A C
934
- ATOM 933 C GLY A 127 5.063 10.543 23.430 1.00 29.32 A C
935
- ATOM 934 O GLY A 127 4.925 11.695 22.965 1.00 33.78 A O
936
- ATOM 935 N GLY A 128 4.237 9.968 24.300 1.00 35.72 A N
937
- ATOM 936 CA GLY A 128 3.070 10.649 24.901 1.00 35.69 A C
938
- ATOM 937 C GLY A 128 1.738 10.120 24.386 1.00 37.76 A C
939
- ATOM 938 O GLY A 128 1.612 9.816 23.166 1.00 36.83 A O
940
- ATOM 939 N ASN A 129 0.743 10.062 25.276 1.00 35.76 A N
941
- ATOM 940 CA ASN A 129 -0.661 9.720 24.920 1.00 35.40 A C
942
- ATOM 941 C ASN A 129 -0.720 8.280 24.402 1.00 28.42 A C
943
- ATOM 942 O ASN A 129 -1.559 8.006 23.519 1.00 33.93 A O
944
- ATOM 943 CB ASN A 129 -1.238 10.679 23.869 1.00 33.47 A C
945
- ATOM 944 CG ASN A 129 -1.838 11.929 24.469 1.00 37.55 A C
946
- ATOM 945 ND2 ASN A 129 -1.786 13.032 23.737 1.00 38.02 A N
947
- ATOM 946 OD1 ASN A 129 -2.354 11.893 25.583 1.00 38.39 A O
948
- ATOM 947 N GLY A 130 0.113 7.389 24.949 1.00 25.28 A N
949
- ATOM 948 CA GLY A 130 0.182 5.969 24.543 1.00 24.89 A C
950
- ATOM 949 C GLY A 130 0.571 5.793 23.083 1.00 23.11 A C
951
- ATOM 950 O GLY A 130 0.206 4.790 22.509 1.00 20.44 A O
952
- ATOM 951 N LEU A 131 1.262 6.763 22.481 1.00 21.27 A N
953
- ATOM 952 CA LEU A 131 1.743 6.684 21.087 1.00 20.54 A C
954
- ATOM 953 C LEU A 131 3.271 6.737 21.135 1.00 19.62 A C
955
- ATOM 954 O LEU A 131 3.852 7.386 22.010 1.00 20.26 A O
956
- ATOM 955 CB LEU A 131 1.169 7.819 20.247 1.00 24.20 A C
957
- ATOM 956 CG LEU A 131 -0.349 7.795 20.045 1.00 26.84 A C
958
- ATOM 957 CD1 LEU A 131 -0.794 8.983 19.214 1.00 28.26 A C
959
- ATOM 958 CD2 LEU A 131 -0.812 6.508 19.393 1.00 27.65 A C
960
- ATOM 959 N VAL A 132 3.893 6.058 20.198 1.00 17.09 A N
961
- ATOM 960 CA VAL A 132 5.354 6.159 19.966 1.00 16.37 A C
962
- ATOM 961 C VAL A 132 5.506 6.567 18.503 1.00 14.27 A C
963
- ATOM 962 O VAL A 132 4.841 5.972 17.629 1.00 16.07 A O
964
- ATOM 963 CB VAL A 132 6.035 4.834 20.306 1.00 15.15 A C
965
- ATOM 964 CG1 VAL A 132 5.416 3.675 19.552 1.00 15.90 A C
966
- ATOM 965 CG2 VAL A 132 7.540 4.907 20.077 1.00 15.73 A C
967
- ATOM 966 N GLY A 133 6.330 7.588 18.248 1.00 15.22 A N
968
- ATOM 967 CA GLY A 133 6.683 8.040 16.911 1.00 13.09 A C
969
- ATOM 968 C GLY A 133 8.120 7.648 16.595 1.00 12.57 A C
970
- ATOM 969 O GLY A 133 8.983 7.758 17.488 1.00 12.90 A O
971
- ATOM 970 N PHE A 134 8.347 7.252 15.355 1.00 12.11 A N
972
- ATOM 971 CA PHE A 134 9.654 6.781 14.848 1.00 11.08 A C
973
- ATOM 972 C PHE A 134 10.065 7.686 13.701 1.00 12.50 A C
974
- ATOM 973 O PHE A 134 9.260 7.906 12.785 1.00 14.77 A O
975
- ATOM 974 CB PHE A 134 9.589 5.347 14.331 1.00 10.49 A C
976
- ATOM 975 CG PHE A 134 8.999 4.388 15.314 1.00 10.62 A C
977
- ATOM 976 CD1 PHE A 134 9.768 3.837 16.323 1.00 10.91 A C
978
- ATOM 977 CD2 PHE A 134 7.649 4.057 15.227 1.00 11.32 A C
979
- ATOM 978 CE1 PHE A 134 9.209 2.939 17.231 1.00 10.62 A C
980
- ATOM 979 CE2 PHE A 134 7.101 3.156 16.125 1.00 11.31 A C
981
- ATOM 980 CZ PHE A 134 7.879 2.605 17.141 1.00 11.24 A C
982
- ATOM 981 N ALA A 135 11.298 8.165 13.728 1.00 11.45 A N
983
- ATOM 982 CA ALA A 135 11.900 8.889 12.594 1.00 11.60 A C
984
- ATOM 983 C ALA A 135 12.301 7.865 11.543 1.00 12.35 A C
985
- ATOM 984 O ALA A 135 13.146 6.988 11.820 1.00 13.24 A O
986
- ATOM 985 CB ALA A 135 13.079 9.706 13.060 1.00 11.08 A C
987
- ATOM 986 N ASP A 136 11.712 7.931 10.349 1.00 13.68 A N
988
- ATOM 987 CA ASP A 136 12.027 6.989 9.261 1.00 14.53 A C
989
- ATOM 988 C ASP A 136 13.451 7.237 8.725 1.00 13.53 A C
990
- ATOM 989 O ASP A 136 13.901 8.424 8.728 1.00 15.63 A O
991
- ATOM 990 CB ASP A 136 10.985 7.096 8.144 1.00 15.98 A C
992
- ATOM 991 CG ASP A 136 11.262 6.139 7.018 1.00 17.24 A C
993
- ATOM 992 OD1 ASP A 136 11.338 4.946 7.253 1.00 18.19 A O
994
- ATOM 993 OD2 ASP A 136 11.453 6.629 5.876 1.00 20.09 A O
995
- ATOM 994 N VAL A 137 14.171 6.189 8.350 1.00 14.37 A N
996
- ATOM 995 CA VAL A 137 15.485 6.356 7.667 1.00 15.06 A C
997
- ATOM 996 C VAL A 137 15.450 5.653 6.311 1.00 16.67 A C
998
- ATOM 997 O VAL A 137 16.480 5.649 5.650 1.00 18.75 A O
999
- ATOM 998 CB VAL A 137 16.647 5.882 8.543 1.00 14.74 A C
1000
- ATOM 999 CG1 VAL A 137 16.734 6.763 9.785 1.00 14.02 A C
1001
- ATOM 1000 CG2 VAL A 137 16.527 4.413 8.921 1.00 13.33 A C
1002
- ATOM 1001 N ARG A 138 14.313 5.042 5.947 1.00 17.78 A N
1003
- ATOM 1002 CA ARG A 138 14.249 4.182 4.735 1.00 17.54 A C
1004
- ATOM 1003 C ARG A 138 14.365 5.053 3.478 1.00 19.02 A C
1005
- ATOM 1004 O ARG A 138 14.717 4.500 2.440 1.00 22.21 A O
1006
- ATOM 1005 CB ARG A 138 12.961 3.357 4.749 1.00 15.90 A C
1007
- ATOM 1006 CG ARG A 138 12.921 2.338 5.880 1.00 15.03 A C
1008
- ATOM 1007 CD ARG A 138 11.634 1.513 5.778 1.00 14.95 A C
1009
- ATOM 1008 NE ARG A 138 10.540 2.366 6.080 1.00 15.48 A N
1010
- ATOM 1009 CZ ARG A 138 9.270 2.014 6.164 1.00 14.69 A C
1011
- ATOM 1010 NH1 ARG A 138 8.917 0.780 5.837 1.00 14.85 A N
1012
- ATOM 1011 NH2 ARG A 138 8.380 2.906 6.572 1.00 15.11 A N
1013
- ATOM 1012 N ASP A 139 14.023 6.331 3.538 1.00 21.19 A N
1014
- ATOM 1013 CA ASP A 139 14.215 7.230 2.365 1.00 23.67 A C
1015
- ATOM 1014 C ASP A 139 15.695 7.630 2.200 1.00 26.74 A C
1016
- ATOM 1015 O ASP A 139 15.933 8.289 1.178 1.00 26.43 A O
1017
- ATOM 1016 CB ASP A 139 13.290 8.440 2.419 1.00 27.23 A C
1018
- ATOM 1017 CG ASP A 139 13.548 9.397 3.564 1.00 30.63 A C
1019
- ATOM 1018 OD1 ASP A 139 13.736 8.903 4.697 1.00 28.99 A O
1020
- ATOM 1019 OD2 ASP A 139 13.521 10.624 3.330 1.00 30.19 A O
1021
- ATOM 1020 N LEU A 140 16.637 7.209 3.079 1.00 23.84 A N
1022
- ATOM 1021 CA LEU A 140 18.069 7.654 3.116 1.00 23.86 A C
1023
- ATOM 1022 C LEU A 140 18.951 6.602 2.444 1.00 23.72 A C
1024
- ATOM 1023 O LEU A 140 19.787 5.910 3.109 1.00 23.36 A O
1025
- ATOM 1024 CB LEU A 140 18.492 7.953 4.568 1.00 22.31 A C
1026
- ATOM 1025 CG LEU A 140 17.630 8.988 5.288 1.00 23.20 A C
1027
- ATOM 1026 CD1 LEU A 140 18.080 9.151 6.742 1.00 23.65 A C
1028
- ATOM 1027 CD2 LEU A 140 17.648 10.338 4.602 1.00 24.08 A C
1029
- ATOM 1028 N LEU A 141 18.747 6.480 1.125 1.00 30.40 A N
1030
- ATOM 1029 CA LEU A 141 19.439 5.512 0.240 1.00 33.26 A C
1031
- ATOM 1030 C LEU A 141 20.939 5.758 0.336 1.00 32.64 A C
1032
- ATOM 1031 O LEU A 141 21.734 4.781 0.338 1.00 33.20 A O
1033
- ATOM 1032 CB LEU A 141 18.932 5.714 -1.192 1.00 32.90 A C
1034
- ATOM 1033 CG LEU A 141 17.428 5.545 -1.361 1.00 34.33 A C
1035
- ATOM 1034 CD1 LEU A 141 17.052 5.536 -2.833 1.00 34.22 A C
1036
- ATOM 1035 CD2 LEU A 141 16.953 4.274 -0.672 1.00 32.57 A C
1037
- ATOM 1036 N TRP A 142 21.319 7.039 0.434 0.50 33.87 A N
1038
- ATOM 1037 CA TRP A 142 22.730 7.500 0.509 0.50 32.73 A C
1039
- ATOM 1038 C TRP A 142 23.434 6.870 1.716 0.50 32.43 A C
1040
- ATOM 1039 O TRP A 142 24.674 6.798 1.681 0.50 34.59 A O
1041
- ATOM 1040 CB TRP A 142 22.817 9.034 0.520 0.50 31.91 A C
1042
- ATOM 1041 CG TRP A 142 22.234 9.719 1.719 0.50 30.98 A C
1043
- ATOM 1042 CD1 TRP A 142 21.058 10.407 1.770 0.50 31.53 A C
1044
- ATOM 1043 CD2 TRP A 142 22.823 9.831 3.029 0.50 30.43 A C
1045
- ATOM 1044 CE2 TRP A 142 21.928 10.584 3.816 0.50 30.71 A C
1046
- ATOM 1045 CE3 TRP A 142 24.003 9.360 3.615 0.50 29.94 A C
1047
- ATOM 1046 NE1 TRP A 142 20.864 10.925 3.023 0.50 31.45 A N
1048
- ATOM 1047 CZ2 TRP A 142 22.185 10.882 5.154 0.50 29.89 A C
1049
- ATOM 1048 CZ3 TRP A 142 24.256 9.657 4.938 0.50 30.47 A C
1050
- ATOM 1049 CH2 TRP A 142 23.354 10.404 5.694 0.50 28.94 A C
1051
- ATOM 1050 N LEU A 143 22.677 6.413 2.723 1.00 32.10 A N
1052
- ATOM 1051 CA LEU A 143 23.237 5.663 3.883 1.00 30.36 A C
1053
- ATOM 1052 C LEU A 143 23.901 4.348 3.443 1.00 34.63 A C
1054
- ATOM 1053 O LEU A 143 24.713 3.821 4.226 1.00 30.53 A O
1055
- ATOM 1054 CB LEU A 143 22.152 5.333 4.916 1.00 30.15 A C
1056
- ATOM 1055 CG LEU A 143 21.687 6.450 5.842 1.00 28.11 A C
1057
- ATOM 1056 CD1 LEU A 143 20.497 5.974 6.654 1.00 26.45 A C
1058
- ATOM 1057 CD2 LEU A 143 22.804 6.900 6.768 1.00 27.67 A C
1059
- ATOM 1058 N ASP A 144 23.509 3.787 2.292 1.00 41.86 A N
1060
- ATOM 1059 CA ASP A 144 23.976 2.455 1.822 1.00 49.46 A C
1061
- ATOM 1060 C ASP A 144 25.401 2.520 1.251 1.00 56.72 A C
1062
- ATOM 1061 O ASP A 144 26.123 1.507 1.408 1.00 59.79 A O
1063
- ATOM 1062 CB ASP A 144 22.992 1.859 0.813 1.00 47.56 A C
1064
- ATOM 1063 CG ASP A 144 21.854 1.123 1.494 1.00 48.68 A C
1065
- ATOM 1064 OD1 ASP A 144 22.110 0.525 2.560 1.00 46.65 A O
1066
- ATOM 1065 OD2 ASP A 144 20.720 1.174 0.969 1.00 51.00 A O
1067
- ATOM 1066 N GLU A 145 25.809 3.648 0.650 1.00 64.01 A N
1068
- ATOM 1067 CA GLU A 145 27.072 3.760 -0.141 1.00 68.17 A C
1069
- ATOM 1068 C GLU A 145 27.988 4.866 0.406 1.00 73.81 A C
1070
- ATOM 1069 O GLU A 145 27.513 5.704 1.205 1.00 76.03 A O
1071
- ATOM 1070 CB GLU A 145 26.746 4.030 -1.610 1.00 68.13 A C
1072
- ATOM 1071 CG GLU A 145 26.082 5.378 -1.853 1.00 67.34 A C
1073
- ATOM 1072 CD GLU A 145 24.810 5.313 -2.676 1.00 68.80 A C
1074
- ATOM 1073 OE1 GLU A 145 24.569 6.247 -3.465 1.00 72.73 A O
1075
- ATOM 1074 OE2 GLU A 145 24.060 4.331 -2.519 1.00 67.60 A O
1076
- ATOM 1075 N GLU A 146 29.256 4.853 -0.027 1.00 77.72 A N
1077
- ATOM 1076 CA GLU A 146 30.250 5.947 0.155 1.00 75.15 A C
1078
- ATOM 1077 C GLU A 146 30.436 6.221 1.653 1.00 76.89 A C
1079
- ATOM 1078 O GLU A 146 31.392 5.769 2.287 1.00 75.82 A O
1080
- ATOM 1079 CB GLU A 146 29.796 7.162 -0.663 1.00 74.09 A C
1081
- ATOM 1080 CG GLU A 146 29.764 8.479 0.093 1.00 76.42 A C
1082
- ATOM 1081 CD GLU A 146 31.102 9.180 0.242 1.00 79.53 A C
1083
- ATOM 1082 OE1 GLU A 146 31.102 10.427 0.343 1.00 75.30 A O
1084
- ATOM 1083 OE2 GLU A 146 32.139 8.483 0.259 1.00 81.08 A O
1085
- TER
1086
- HETATM 1084 ZN ZN A 202 10.327 -3.856 5.576 1.00 17.36 C ZN
1087
- HETATM 1085 O DMS A 203 18.163 -9.021 7.891 1.00117.68 D O
1088
- HETATM 1086 C1 DMS A 203 16.370 -7.914 9.445 1.00115.28 D C
1089
- HETATM 1087 C2 DMS A 203 18.981 -7.595 9.935 1.00114.99 D C
1090
- HETATM 1088 S DMS A 203 17.884 -7.697 8.545 1.00114.83 D S
1091
- HETATM 1089 O DMS A 204 14.436 21.252 9.689 1.00 56.91 E O
1092
- HETATM 1090 C1 DMS A 204 13.872 21.026 7.138 1.00 59.61 E C
1093
- HETATM 1091 C2 DMS A 204 15.970 22.490 7.948 1.00 60.13 E C
1094
- HETATM 1092 S DMS A 204 15.139 20.979 8.387 1.00 60.06 E S
1095
- HETATM 1093 O DMS A 205 18.971 -4.835 23.734 1.00 94.22 F O
1096
- HETATM 1094 C1 DMS A 205 21.123 -3.944 22.508 1.00 98.32 F C
1097
- HETATM 1095 C2 DMS A 205 18.745 -2.772 22.114 1.00 93.86 F C
1098
- HETATM 1096 S DMS A 205 19.660 -3.536 23.428 1.00100.46 F S
1099
- HETATM 1097 O DMS A 206 -0.396 -0.527 24.118 1.00 57.77 G O
1100
- HETATM 1098 C1 DMS A 206 0.674 -2.922 23.952 1.00 62.20 G C
1101
- HETATM 1099 C2 DMS A 206 -1.687 -2.382 22.759 1.00 62.41 G C
1102
- HETATM 1100 S DMS A 206 -0.125 -1.591 23.090 1.00 65.66 G S
1103
- HETATM 1101 O DMS A 207 13.009 22.768 23.054 1.00 94.01 H O
1104
- HETATM 1102 C1 DMS A 207 14.190 22.812 25.399 1.00 99.92 H C
1105
- HETATM 1103 C2 DMS A 207 11.551 22.483 25.224 1.00 95.33 H C
1106
- HETATM 1104 S DMS A 207 13.016 21.997 24.350 1.00 96.23 H S
1107
- HETATM 1105 O1 SO4 A 208 -1.354 24.264 12.567 1.00165.43 I O
1108
- HETATM 1106 O2 SO4 A 208 -2.873 24.465 14.349 1.00160.61 I O
1109
- HETATM 1107 O3 SO4 A 208 -1.083 22.949 14.492 1.00164.00 I O
1110
- HETATM 1108 O4 SO4 A 208 -0.678 25.259 14.585 1.00165.19 I O
1111
- HETATM 1109 S SO4 A 208 -1.498 24.234 13.998 1.00160.97 I S
1112
- CONECT 1085 1088
1113
- CONECT 1086 1088
1114
- CONECT 1087 1088
1115
- CONECT 1088 1085 1086 1087
1116
- CONECT 1089 1092
1117
- CONECT 1090 1092
1118
- CONECT 1091 1092
1119
- CONECT 1092 1089 1090 1091
1120
- CONECT 1093 1096
1121
- CONECT 1094 1096
1122
- CONECT 1095 1096
1123
- CONECT 1096 1093 1094 1095
1124
- CONECT 1097 1100
1125
- CONECT 1098 1100
1126
- CONECT 1099 1100
1127
- CONECT 1100 1097 1098 1099
1128
- CONECT 1101 1104
1129
- CONECT 1102 1104
1130
- CONECT 1103 1104
1131
- CONECT 1104 1101 1102 1103
1132
- CONECT 1105 1109
1133
- CONECT 1106 1109
1134
- CONECT 1107 1109
1135
- CONECT 1108 1109
1136
- CONECT 1109 1105 1106 1107 1108
1137
- END
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34.json DELETED
@@ -1,22 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT"
7
- }
8
- },
9
- {
10
- "ligand": {
11
- "id": "Z",
12
- "smiles": "c1n[nH]c(-c2nccs2)n1"
13
- }
14
- }
15
- ],
16
- "name": "7H6K_K34",
17
- "modelSeeds": [
18
- 42
19
- ],
20
- "dialect": "alphafold3",
21
- "version": 1
22
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34_ligand.sdf DELETED
@@ -1,27 +0,0 @@
1
- 7H6K_K34_X
2
- RDKit 3D
3
-
4
- 10 11 0 0 0 0 0 0 0 0999 V2000
5
- 11.2660 34.8860 -14.7940 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 10.8420 33.8280 -12.9060 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 12.0780 34.3510 -12.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 8.6400 33.9890 -15.8360 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 7.3060 33.7010 -15.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 6.6380 33.4630 -14.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 8.9910 33.9610 -14.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 10.3660 34.1750 -14.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 12.3660 35.0190 -13.9670 N 0 0 0 0 0 0 0 0 0 0 0 0
14
- 7.7050 33.5690 -13.4680 S 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1 8 1 0
16
- 1 9 1 0
17
- 2 3 1 0
18
- 2 8 2 0
19
- 3 9 2 0
20
- 4 5 1 0
21
- 4 7 2 0
22
- 5 6 2 0
23
- 6 10 1 0
24
- 7 8 1 0
25
- 7 10 1 0
26
- M END
27
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34_ligand_start_conf.sdf DELETED
@@ -1,35 +0,0 @@
1
- 7H6K_K34_X
2
- RDKit 3D
3
-
4
- 14 15 0 0 0 0 0 0 0 0999 V2000
5
- 1.8350 -0.9491 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 1.7475 1.1994 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 3.0496 0.8580 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -1.3648 0.8841 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.6488 0.6327 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -2.9905 -0.6753 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -0.4645 0.1294 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 1.0022 0.1039 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 3.0897 -0.4898 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0
14
- -1.3670 -1.5064 -0.0540 S 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1.5387 -1.9476 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
16
- 3.9118 1.5306 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
17
- -3.4134 1.4335 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
18
- -3.9255 -1.2035 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
19
- 1 8 1 0
20
- 1 9 1 0
21
- 2 3 1 0
22
- 2 8 2 0
23
- 3 9 2 0
24
- 4 5 1 0
25
- 4 7 2 0
26
- 5 6 2 0
27
- 6 10 1 0
28
- 7 8 1 0
29
- 7 10 1 0
30
- 1 11 1 0
31
- 3 12 1 0
32
- 5 13 1 0
33
- 6 14 1 0
34
- M END
35
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34_ligands.sdf DELETED
@@ -1,27 +0,0 @@
1
- 7H6K_K34_X
2
- RDKit 3D
3
-
4
- 10 11 0 0 0 0 0 0 0 0999 V2000
5
- 11.2660 34.8860 -14.7940 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 10.8420 33.8280 -12.9060 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- 12.0780 34.3510 -12.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 8.6400 33.9890 -15.8360 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- 7.3060 33.7010 -15.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 6.6380 33.4630 -14.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 8.9910 33.9610 -14.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 10.3660 34.1750 -14.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 12.3660 35.0190 -13.9670 N 0 0 0 0 0 0 0 0 0 0 0 0
14
- 7.7050 33.5690 -13.4680 S 0 0 0 0 0 0 0 0 0 0 0 0
15
- 1 8 1 0
16
- 1 9 1 0
17
- 2 3 1 0
18
- 2 8 2 0
19
- 3 9 2 0
20
- 4 5 1 0
21
- 4 7 2 0
22
- 5 6 2 0
23
- 6 10 1 0
24
- 7 8 1 0
25
- 7 10 1 0
26
- M END
27
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34_protein.pdb DELETED
The diff for this file is too large to render. See raw diff
 
posex_set/posex_self_docking_set/7HG0_A1A3P/7HG0_A1A3P.json DELETED
@@ -1,22 +0,0 @@
1
- {
2
- "sequences": [
3
- {
4
- "protein": {
5
- "id": "AA",
6
- "sequence": "GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS"
7
- }
8
- },
9
- {
10
- "ligand": {
11
- "id": "Z",
12
- "smiles": "CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1"
13
- }
14
- }
15
- ],
16
- "name": "7HG0_A1A3P",
17
- "modelSeeds": [
18
- 42
19
- ],
20
- "dialect": "alphafold3",
21
- "version": 1
22
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7HG0_A1A3P/7HG0_A1A3P_ligand.sdf DELETED
@@ -1,43 +0,0 @@
1
- 7HG0_A1A3P_J
2
- RDKit 3D
3
-
4
- 18 19 0 0 0 0 0 0 0 0999 V2000
5
- 17.9690 -15.9210 -23.7190 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 23.2500 -15.8210 -22.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 22.5170 -16.8860 -21.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 20.2740 -16.2420 -22.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 18.8690 -16.8100 -22.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 18.2340 -15.9260 -25.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 15.8890 -15.5600 -24.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 24.5380 -17.7690 -20.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 20.6000 -15.1990 -23.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- 16.5540 -16.2900 -23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 16.8670 -15.9090 -25.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 21.1040 -16.9750 -22.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
17
- 24.6110 -15.7260 -22.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 23.1780 -17.8680 -21.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 25.2730 -16.6900 -21.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 26.7190 -16.5460 -21.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 27.2130 -17.2220 -20.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
22
- 27.5520 -15.5530 -21.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 1 5 1 0
24
- 1 6 1 0
25
- 1 10 1 0
26
- 2 13 2 0
27
- 2 3 1 0
28
- 3 12 1 0
29
- 3 14 2 0
30
- 4 12 1 0
31
- 4 9 2 0
32
- 4 5 1 0
33
- 6 11 1 0
34
- 7 11 1 0
35
- 7 10 1 0
36
- 8 14 1 0
37
- 8 15 2 0
38
- 13 15 1 0
39
- 15 16 1 0
40
- 16 18 1 0
41
- 16 17 2 0
42
- M END
43
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7HG0_A1A3P/7HG0_A1A3P_ligand_start_conf.sdf DELETED
@@ -1,79 +0,0 @@
1
- 7HG0_A1A3P_J
2
- RDKit 3D
3
-
4
- 36 37 0 0 0 0 0 0 0 0999 V2000
5
- -3.2992 -0.3352 0.7406 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 2.7146 0.8830 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 1.5388 0.5964 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- -0.9218 0.1218 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- -2.0760 -0.0410 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- -4.3368 -0.4674 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- -4.7615 -2.0831 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 2.8653 0.7112 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -1.1425 -0.0127 -0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- -3.3420 -1.6075 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -5.4717 -1.2411 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 0.3568 0.4150 1.0078 N 0 0 0 0 0 0 0 0 0 0 0 0
17
- 3.9024 1.0718 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 1.6572 0.5195 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 4.0206 0.9938 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 5.2775 1.1949 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 5.3415 1.1165 -2.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
22
- 6.4900 1.4987 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 2.7109 0.9623 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
24
- -2.2622 0.8407 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.8622 -0.8863 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
26
- -3.9129 -0.9491 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
27
- -4.7346 0.5229 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.8715 -3.1628 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
29
- -5.2178 -1.8437 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.9116 0.6403 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.9962 -1.4255 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -2.6145 -2.3376 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- -6.0292 -1.8574 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.2259 -0.5511 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 0.4166 0.5052 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 4.7805 1.2905 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- 0.8118 0.3044 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- 7.3610 1.5208 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 6.3716 2.4301 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 6.5498 0.6619 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 1 5 1 0
42
- 1 6 1 0
43
- 1 10 1 0
44
- 2 13 2 0
45
- 2 3 1 0
46
- 3 12 1 0
47
- 3 14 2 0
48
- 4 12 1 0
49
- 4 9 2 0
50
- 4 5 1 0
51
- 6 11 1 0
52
- 7 11 1 0
53
- 7 10 1 0
54
- 8 14 1 0
55
- 8 15 2 0
56
- 13 15 1 0
57
- 15 16 1 0
58
- 16 18 1 0
59
- 16 17 2 0
60
- 2 19 1 0
61
- 5 20 1 0
62
- 5 21 1 0
63
- 6 22 1 0
64
- 6 23 1 0
65
- 7 24 1 0
66
- 7 25 1 0
67
- 8 26 1 0
68
- 10 27 1 0
69
- 10 28 1 0
70
- 11 29 1 0
71
- 11 30 1 0
72
- 12 31 1 0
73
- 13 32 1 0
74
- 14 33 1 0
75
- 18 34 1 0
76
- 18 35 1 0
77
- 18 36 1 0
78
- M END
79
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
posex_set/posex_self_docking_set/7HG0_A1A3P/7HG0_A1A3P_ligands.sdf DELETED
@@ -1,43 +0,0 @@
1
- 7HG0_A1A3P_J
2
- RDKit 3D
3
-
4
- 18 19 0 0 0 0 0 0 0 0999 V2000
5
- 17.9690 -15.9210 -23.7190 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 23.2500 -15.8210 -22.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 22.5170 -16.8860 -21.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 20.2740 -16.2420 -22.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 18.8690 -16.8100 -22.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
10
- 18.2340 -15.9260 -25.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 15.8890 -15.5600 -24.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- 24.5380 -17.7690 -20.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- 20.6000 -15.1990 -23.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
14
- 16.5540 -16.2900 -23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 16.8670 -15.9090 -25.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- 21.1040 -16.9750 -22.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
17
- 24.6110 -15.7260 -22.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- 23.1780 -17.8680 -21.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 25.2730 -16.6900 -21.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 26.7190 -16.5460 -21.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 27.2130 -17.2220 -20.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
22
- 27.5520 -15.5530 -21.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 1 5 1 0
24
- 1 6 1 0
25
- 1 10 1 0
26
- 2 13 2 0
27
- 2 3 1 0
28
- 3 12 1 0
29
- 3 14 2 0
30
- 4 12 1 0
31
- 4 9 2 0
32
- 4 5 1 0
33
- 6 11 1 0
34
- 7 11 1 0
35
- 7 10 1 0
36
- 8 14 1 0
37
- 8 15 2 0
38
- 13 15 1 0
39
- 15 16 1 0
40
- 16 18 1 0
41
- 16 17 2 0
42
- M END
43
- $$$$