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THU-ATOM
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PDBbind_test

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linbc20 commited on
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Add batch 19

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  1. 6nsv/6nsv_ligand.mol2 +220 -0
  2. 6nsv/6nsv_ligand.sdf +210 -0
  3. 6nsv/6nsv_protein_alphafold_aligned_tr_fix.pdb +1031 -0
  4. 6nsv/6nsv_protein_esmfold_aligned_tr_fix.pdb +1031 -0
  5. 6nsv/6nsv_protein_processed_fix.pdb +0 -0
  6. 6nsv/6nsv_rdkit_ligand.pdb +148 -0
  7. 6nt2/6nt2_ligand.mol2 +149 -0
  8. 6nt2/6nt2_ligand.sdf +137 -0
  9. 6nt2/6nt2_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6nt2/6nt2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6nt2/6nt2_protein_processed_fix.pdb +0 -0
  12. 6nt2/6nt2_rdkit_ligand.pdb +94 -0
  13. 6nv7/6nv7_ligand.mol2 +200 -0
  14. 6nv7/6nv7_ligand.sdf +190 -0
  15. 6nv7/6nv7_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6nv7/6nv7_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6nv7/6nv7_protein_processed_fix.pdb +0 -0
  18. 6nv7/6nv7_rdkit_ligand.pdb +133 -0
  19. 6nv9/6nv9_ligand.mol2 +212 -0
  20. 6nv9/6nv9_ligand.sdf +202 -0
  21. 6nv9/6nv9_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6nv9/6nv9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6nv9/6nv9_protein_processed_fix.pdb +0 -0
  24. 6nv9/6nv9_rdkit_ligand.pdb +141 -0
  25. 6nw3/6nw3_ligand.mol2 +210 -0
  26. 6nw3/6nw3_ligand.sdf +200 -0
  27. 6nw3/6nw3_protein_alphafold_aligned_tr_fix.pdb +0 -0
  28. 6nw3/6nw3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 6nw3/6nw3_protein_processed_fix.pdb +0 -0
  30. 6nw3/6nw3_rdkit_ligand.pdb +139 -0
  31. 6nxz/6nxz_ligand.mol2 +55 -0
  32. 6nxz/6nxz_ligand.sdf +45 -0
  33. 6nxz/6nxz_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6nxz/6nxz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6nxz/6nxz_protein_processed_fix.pdb +0 -0
  36. 6nxz/6nxz_rdkit_ligand.pdb +30 -0
  37. 6ny0/6ny0_ligand.mol2 +55 -0
  38. 6ny0/6ny0_ligand.sdf +45 -0
  39. 6ny0/6ny0_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6ny0/6ny0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6ny0/6ny0_protein_processed_fix.pdb +0 -0
  42. 6ny0/6ny0_rdkit_ligand.pdb +30 -0
  43. 6o0h/6o0h_ligand.mol2 +106 -0
  44. 6o0h/6o0h_ligand.sdf +96 -0
  45. 6o0h/6o0h_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6o0h/6o0h_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6o0h/6o0h_protein_processed_fix.pdb +0 -0
  48. 6o0h/6o0h_rdkit_ligand.pdb +69 -0
  49. 6o3x/6o3x_ligand.mol2 +191 -0
  50. 6o3x/6o3x_ligand.sdf +187 -0
6nsv/6nsv_ligand.mol2 ADDED
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209
+ M END
210
+ $$$$
6nsv/6nsv_protein_alphafold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1031 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
2
+ ATOM 1 N SER A 1 -21.676 3.414 26.827 1.00 0.00 N
3
+ ATOM 2 CA SER A 1 -21.384 4.304 25.710 1.00 0.00 C
4
+ ATOM 3 C SER A 1 -20.112 3.881 24.982 1.00 0.00 C
5
+ ATOM 4 CB SER A 1 -21.247 5.748 26.195 1.00 0.00 C
6
+ ATOM 5 O SER A 1 -19.158 3.416 25.609 1.00 0.00 O
7
+ ATOM 6 OG SER A 1 -22.500 6.258 26.618 1.00 0.00 O
8
+ ATOM 7 N PRO A 2 -20.112 3.854 23.664 1.00 0.00 N
9
+ ATOM 8 CA PRO A 2 -18.919 3.387 22.953 1.00 0.00 C
10
+ ATOM 9 C PRO A 2 -17.659 4.158 23.341 1.00 0.00 C
11
+ ATOM 10 CB PRO A 2 -19.271 3.621 21.482 1.00 0.00 C
12
+ ATOM 11 O PRO A 2 -17.735 5.346 23.667 1.00 0.00 O
13
+ ATOM 12 CG PRO A 2 -20.359 4.646 21.508 1.00 0.00 C
14
+ ATOM 13 CD PRO A 2 -21.115 4.507 22.797 1.00 0.00 C
15
+ ATOM 14 N SER A 3 -16.576 3.466 23.408 1.00 0.00 N
16
+ ATOM 15 CA SER A 3 -15.283 4.100 23.649 1.00 0.00 C
17
+ ATOM 16 C SER A 3 -14.882 4.997 22.484 1.00 0.00 C
18
+ ATOM 17 CB SER A 3 -14.204 3.043 23.886 1.00 0.00 C
19
+ ATOM 18 O SER A 3 -15.490 4.942 21.413 1.00 0.00 O
20
+ ATOM 19 OG SER A 3 -13.935 2.323 22.696 1.00 0.00 O
21
+ ATOM 20 N ALA A 4 -13.812 5.858 22.743 1.00 0.00 N
22
+ ATOM 21 CA ALA A 4 -13.297 6.708 21.673 1.00 0.00 C
23
+ ATOM 22 C ALA A 4 -12.798 5.871 20.500 1.00 0.00 C
24
+ ATOM 23 CB ALA A 4 -12.178 7.605 22.197 1.00 0.00 C
25
+ ATOM 24 O ALA A 4 -13.021 6.223 19.339 1.00 0.00 O
26
+ ATOM 25 N GLN A 5 -12.177 4.807 20.819 1.00 0.00 N
27
+ ATOM 26 CA GLN A 5 -11.634 3.927 19.789 1.00 0.00 C
28
+ ATOM 27 C GLN A 5 -12.751 3.270 18.983 1.00 0.00 C
29
+ ATOM 28 CB GLN A 5 -10.738 2.857 20.414 1.00 0.00 C
30
+ ATOM 29 O GLN A 5 -12.645 3.133 17.763 1.00 0.00 O
31
+ ATOM 30 CG GLN A 5 -9.961 2.035 19.394 1.00 0.00 C
32
+ ATOM 31 CD GLN A 5 -9.039 2.880 18.537 1.00 0.00 C
33
+ ATOM 32 NE2 GLN A 5 -8.559 2.307 17.438 1.00 0.00 N
34
+ ATOM 33 OE1 GLN A 5 -8.762 4.041 18.858 1.00 0.00 O
35
+ ATOM 34 N GLU A 6 -13.774 2.868 19.598 1.00 0.00 N
36
+ ATOM 35 CA GLU A 6 -14.913 2.276 18.904 1.00 0.00 C
37
+ ATOM 36 C GLU A 6 -15.593 3.292 17.990 1.00 0.00 C
38
+ ATOM 37 CB GLU A 6 -15.922 1.713 19.908 1.00 0.00 C
39
+ ATOM 38 O GLU A 6 -16.014 2.955 16.882 1.00 0.00 O
40
+ ATOM 39 CG GLU A 6 -15.531 0.358 20.480 1.00 0.00 C
41
+ ATOM 40 CD GLU A 6 -16.363 -0.047 21.686 1.00 0.00 C
42
+ ATOM 41 OE1 GLU A 6 -16.675 -1.251 21.831 1.00 0.00 O
43
+ ATOM 42 OE2 GLU A 6 -16.708 0.847 22.491 1.00 0.00 O
44
+ ATOM 43 N LEU A 7 -15.670 4.451 18.456 1.00 0.00 N
45
+ ATOM 44 CA LEU A 7 -16.246 5.528 17.658 1.00 0.00 C
46
+ ATOM 45 C LEU A 7 -15.399 5.801 16.421 1.00 0.00 C
47
+ ATOM 46 CB LEU A 7 -16.376 6.804 18.494 1.00 0.00 C
48
+ ATOM 47 O LEU A 7 -15.933 5.987 15.325 1.00 0.00 O
49
+ ATOM 48 CG LEU A 7 -17.456 6.798 19.577 1.00 0.00 C
50
+ ATOM 49 CD1 LEU A 7 -17.221 7.936 20.566 1.00 0.00 C
51
+ ATOM 50 CD2 LEU A 7 -18.842 6.905 18.952 1.00 0.00 C
52
+ ATOM 51 N LYS A 8 -14.111 5.769 16.623 1.00 0.00 N
53
+ ATOM 52 CA LYS A 8 -13.209 5.926 15.488 1.00 0.00 C
54
+ ATOM 53 C LYS A 8 -13.418 4.818 14.459 1.00 0.00 C
55
+ ATOM 54 CB LYS A 8 -11.752 5.937 15.957 1.00 0.00 C
56
+ ATOM 55 O LYS A 8 -13.481 5.084 13.257 1.00 0.00 O
57
+ ATOM 56 CG LYS A 8 -10.741 6.099 14.831 1.00 0.00 C
58
+ ATOM 57 CD LYS A 8 -9.432 5.387 15.150 1.00 0.00 C
59
+ ATOM 58 CE LYS A 8 -9.502 3.906 14.802 1.00 0.00 C
60
+ ATOM 59 NZ LYS A 8 -8.146 3.279 14.777 1.00 0.00 N
61
+ ATOM 60 N GLU A 9 -13.602 3.658 14.873 1.00 0.00 N
62
+ ATOM 61 CA GLU A 9 -13.793 2.525 13.972 1.00 0.00 C
63
+ ATOM 62 C GLU A 9 -15.135 2.613 13.252 1.00 0.00 C
64
+ ATOM 63 CB GLU A 9 -13.694 1.205 14.741 1.00 0.00 C
65
+ ATOM 64 O GLU A 9 -15.235 2.272 12.070 1.00 0.00 O
66
+ ATOM 65 CG GLU A 9 -12.272 0.825 15.130 1.00 0.00 C
67
+ ATOM 66 CD GLU A 9 -12.130 -0.634 15.534 1.00 0.00 C
68
+ ATOM 67 OE1 GLU A 9 -10.988 -1.093 15.757 1.00 0.00 O
69
+ ATOM 68 OE2 GLU A 9 -13.171 -1.322 15.629 1.00 0.00 O
70
+ ATOM 69 N GLN A 10 -16.071 3.028 13.989 1.00 0.00 N
71
+ ATOM 70 CA GLN A 10 -17.356 3.281 13.346 1.00 0.00 C
72
+ ATOM 71 C GLN A 10 -17.227 4.347 12.260 1.00 0.00 C
73
+ ATOM 72 CB GLN A 10 -18.400 3.709 14.379 1.00 0.00 C
74
+ ATOM 73 O GLN A 10 -17.758 4.186 11.159 1.00 0.00 O
75
+ ATOM 74 CG GLN A 10 -19.823 3.302 14.022 1.00 0.00 C
76
+ ATOM 75 CD GLN A 10 -20.832 3.707 15.079 1.00 0.00 C
77
+ ATOM 76 NE2 GLN A 10 -22.094 3.353 14.861 1.00 0.00 N
78
+ ATOM 77 OE1 GLN A 10 -20.480 4.330 16.086 1.00 0.00 O
79
+ ATOM 78 N GLY A 11 -16.548 5.423 12.568 1.00 0.00 N
80
+ ATOM 79 CA GLY A 11 -16.274 6.445 11.571 1.00 0.00 C
81
+ ATOM 80 C GLY A 11 -15.557 5.908 10.347 1.00 0.00 C
82
+ ATOM 81 O GLY A 11 -15.915 6.240 9.215 1.00 0.00 O
83
+ ATOM 82 N ASN A 12 -14.616 5.033 10.557 1.00 0.00 N
84
+ ATOM 83 CA ASN A 12 -13.884 4.420 9.452 1.00 0.00 C
85
+ ATOM 84 C ASN A 12 -14.813 3.631 8.535 1.00 0.00 C
86
+ ATOM 85 CB ASN A 12 -12.769 3.517 9.984 1.00 0.00 C
87
+ ATOM 86 O ASN A 12 -14.686 3.698 7.310 1.00 0.00 O
88
+ ATOM 87 CG ASN A 12 -11.629 4.301 10.604 1.00 0.00 C
89
+ ATOM 88 ND2 ASN A 12 -10.727 3.599 11.280 1.00 0.00 N
90
+ ATOM 89 OD1 ASN A 12 -11.559 5.526 10.477 1.00 0.00 O
91
+ ATOM 90 N ARG A 13 -15.680 2.928 9.103 1.00 0.00 N
92
+ ATOM 91 CA ARG A 13 -16.625 2.138 8.319 1.00 0.00 C
93
+ ATOM 92 C ARG A 13 -17.530 3.037 7.484 1.00 0.00 C
94
+ ATOM 93 CB ARG A 13 -17.469 1.247 9.233 1.00 0.00 C
95
+ ATOM 94 O ARG A 13 -17.756 2.773 6.302 1.00 0.00 O
96
+ ATOM 95 CG ARG A 13 -16.774 -0.038 9.654 1.00 0.00 C
97
+ ATOM 96 CD ARG A 13 -17.700 -0.943 10.456 1.00 0.00 C
98
+ ATOM 97 NE ARG A 13 -17.750 -0.552 11.862 1.00 0.00 N
99
+ ATOM 98 NH1 ARG A 13 -18.420 -2.626 12.628 1.00 0.00 N
100
+ ATOM 99 NH2 ARG A 13 -18.103 -0.902 14.105 1.00 0.00 N
101
+ ATOM 100 CZ ARG A 13 -18.091 -1.361 12.862 1.00 0.00 C
102
+ ATOM 101 N LEU A 14 -18.002 4.037 8.060 1.00 0.00 N
103
+ ATOM 102 CA LEU A 14 -18.868 4.990 7.375 1.00 0.00 C
104
+ ATOM 103 C LEU A 14 -18.116 5.699 6.253 1.00 0.00 C
105
+ ATOM 104 CB LEU A 14 -19.420 6.021 8.364 1.00 0.00 C
106
+ ATOM 105 O LEU A 14 -18.666 5.911 5.170 1.00 0.00 O
107
+ ATOM 106 CG LEU A 14 -20.465 5.512 9.359 1.00 0.00 C
108
+ ATOM 107 CD1 LEU A 14 -20.619 6.495 10.514 1.00 0.00 C
109
+ ATOM 108 CD2 LEU A 14 -21.802 5.286 8.662 1.00 0.00 C
110
+ ATOM 109 N PHE A 15 -16.854 5.984 6.503 1.00 0.00 N
111
+ ATOM 110 CA PHE A 15 -16.030 6.642 5.497 1.00 0.00 C
112
+ ATOM 111 C PHE A 15 -15.865 5.757 4.268 1.00 0.00 C
113
+ ATOM 112 CB PHE A 15 -14.656 6.999 6.075 1.00 0.00 C
114
+ ATOM 113 O PHE A 15 -15.997 6.227 3.135 1.00 0.00 O
115
+ ATOM 114 CG PHE A 15 -13.783 7.776 5.127 1.00 0.00 C
116
+ ATOM 115 CD1 PHE A 15 -12.914 7.120 4.264 1.00 0.00 C
117
+ ATOM 116 CD2 PHE A 15 -13.829 9.164 5.101 1.00 0.00 C
118
+ ATOM 117 CE1 PHE A 15 -12.105 7.837 3.386 1.00 0.00 C
119
+ ATOM 118 CE2 PHE A 15 -13.023 9.887 4.227 1.00 0.00 C
120
+ ATOM 119 CZ PHE A 15 -12.160 9.222 3.371 1.00 0.00 C
121
+ ATOM 120 N VAL A 16 -15.609 4.538 4.459 1.00 0.00 N
122
+ ATOM 121 CA VAL A 16 -15.462 3.579 3.369 1.00 0.00 C
123
+ ATOM 122 C VAL A 16 -16.756 3.511 2.562 1.00 0.00 C
124
+ ATOM 123 CB VAL A 16 -15.088 2.175 3.895 1.00 0.00 C
125
+ ATOM 124 O VAL A 16 -16.725 3.393 1.335 1.00 0.00 O
126
+ ATOM 125 CG1 VAL A 16 -15.183 1.137 2.779 1.00 0.00 C
127
+ ATOM 126 CG2 VAL A 16 -13.684 2.189 4.500 1.00 0.00 C
128
+ ATOM 127 N GLY A 17 -17.803 3.628 3.257 1.00 0.00 N
129
+ ATOM 128 CA GLY A 17 -19.111 3.640 2.622 1.00 0.00 C
130
+ ATOM 129 C GLY A 17 -19.458 4.976 1.996 1.00 0.00 C
131
+ ATOM 130 O GLY A 17 -20.592 5.187 1.560 1.00 0.00 O
132
+ ATOM 131 N ARG A 18 -18.617 5.943 2.115 1.00 0.00 N
133
+ ATOM 132 CA ARG A 18 -18.717 7.272 1.521 1.00 0.00 C
134
+ ATOM 133 C ARG A 18 -19.771 8.113 2.234 1.00 0.00 C
135
+ ATOM 134 CB ARG A 18 -19.046 7.173 0.030 1.00 0.00 C
136
+ ATOM 135 O ARG A 18 -20.279 9.086 1.673 1.00 0.00 O
137
+ ATOM 136 CG ARG A 18 -18.064 6.326 -0.762 1.00 0.00 C
138
+ ATOM 137 CD ARG A 18 -18.338 6.393 -2.258 1.00 0.00 C
139
+ ATOM 138 NE ARG A 18 -17.391 5.580 -3.017 1.00 0.00 N
140
+ ATOM 139 NH1 ARG A 18 -17.729 6.686 -5.016 1.00 0.00 N
141
+ ATOM 140 NH2 ARG A 18 -16.245 4.942 -4.902 1.00 0.00 N
142
+ ATOM 141 CZ ARG A 18 -17.124 5.738 -4.310 1.00 0.00 C
143
+ ATOM 142 N LYS A 19 -20.143 7.738 3.381 1.00 0.00 N
144
+ ATOM 143 CA LYS A 19 -21.024 8.512 4.252 1.00 0.00 C
145
+ ATOM 144 C LYS A 19 -20.231 9.519 5.081 1.00 0.00 C
146
+ ATOM 145 CB LYS A 19 -21.818 7.586 5.173 1.00 0.00 C
147
+ ATOM 146 O LYS A 19 -20.144 9.392 6.304 1.00 0.00 O
148
+ ATOM 147 CG LYS A 19 -22.781 6.662 4.441 1.00 0.00 C
149
+ ATOM 148 CD LYS A 19 -23.582 5.806 5.413 1.00 0.00 C
150
+ ATOM 149 CE LYS A 19 -24.532 4.867 4.681 1.00 0.00 C
151
+ ATOM 150 NZ LYS A 19 -25.341 4.045 5.631 1.00 0.00 N
152
+ ATOM 151 N TYR A 20 -19.759 10.567 4.508 1.00 0.00 N
153
+ ATOM 152 CA TYR A 20 -18.741 11.452 5.063 1.00 0.00 C
154
+ ATOM 153 C TYR A 20 -19.303 12.274 6.217 1.00 0.00 C
155
+ ATOM 154 CB TYR A 20 -18.190 12.384 3.979 1.00 0.00 C
156
+ ATOM 155 O TYR A 20 -18.641 12.449 7.242 1.00 0.00 O
157
+ ATOM 156 CG TYR A 20 -17.569 11.657 2.811 1.00 0.00 C
158
+ ATOM 157 CD1 TYR A 20 -16.601 10.677 3.012 1.00 0.00 C
159
+ ATOM 158 CD2 TYR A 20 -17.950 11.948 1.506 1.00 0.00 C
160
+ ATOM 159 CE1 TYR A 20 -16.024 10.005 1.939 1.00 0.00 C
161
+ ATOM 160 CE2 TYR A 20 -17.380 11.283 0.425 1.00 0.00 C
162
+ ATOM 161 OH TYR A 20 -15.852 9.654 -0.415 1.00 0.00 O
163
+ ATOM 162 CZ TYR A 20 -16.420 10.315 0.651 1.00 0.00 C
164
+ ATOM 163 N PRO A 21 -20.575 12.756 6.113 1.00 0.00 N
165
+ ATOM 164 CA PRO A 21 -21.093 13.514 7.255 1.00 0.00 C
166
+ ATOM 165 C PRO A 21 -21.228 12.663 8.516 1.00 0.00 C
167
+ ATOM 166 CB PRO A 21 -22.465 13.990 6.769 1.00 0.00 C
168
+ ATOM 167 O PRO A 21 -20.892 13.119 9.612 1.00 0.00 O
169
+ ATOM 168 CG PRO A 21 -22.351 14.024 5.279 1.00 0.00 C
170
+ ATOM 169 CD PRO A 21 -21.474 12.885 4.843 1.00 0.00 C
171
+ ATOM 170 N GLU A 22 -21.672 11.513 8.301 1.00 0.00 N
172
+ ATOM 171 CA GLU A 22 -21.838 10.617 9.442 1.00 0.00 C
173
+ ATOM 172 C GLU A 22 -20.487 10.190 10.009 1.00 0.00 C
174
+ ATOM 173 CB GLU A 22 -22.655 9.385 9.044 1.00 0.00 C
175
+ ATOM 174 O GLU A 22 -20.324 10.084 11.226 1.00 0.00 O
176
+ ATOM 175 CG GLU A 22 -24.107 9.692 8.707 1.00 0.00 C
177
+ ATOM 176 CD GLU A 22 -24.356 9.858 7.217 1.00 0.00 C
178
+ ATOM 177 OE1 GLU A 22 -25.475 9.547 6.750 1.00 0.00 O
179
+ ATOM 178 OE2 GLU A 22 -23.424 10.301 6.509 1.00 0.00 O
180
+ ATOM 179 N ALA A 23 -19.564 9.936 9.126 1.00 0.00 N
181
+ ATOM 180 CA ALA A 23 -18.212 9.603 9.568 1.00 0.00 C
182
+ ATOM 181 C ALA A 23 -17.610 10.737 10.392 1.00 0.00 C
183
+ ATOM 182 CB ALA A 23 -17.321 9.291 8.369 1.00 0.00 C
184
+ ATOM 183 O ALA A 23 -17.067 10.506 11.475 1.00 0.00 O
185
+ ATOM 184 N ALA A 24 -17.772 11.938 9.898 1.00 0.00 N
186
+ ATOM 185 CA ALA A 24 -17.257 13.106 10.609 1.00 0.00 C
187
+ ATOM 186 C ALA A 24 -17.876 13.219 11.999 1.00 0.00 C
188
+ ATOM 187 CB ALA A 24 -17.525 14.378 9.807 1.00 0.00 C
189
+ ATOM 188 O ALA A 24 -17.192 13.574 12.962 1.00 0.00 O
190
+ ATOM 189 N ALA A 25 -19.124 12.940 12.073 1.00 0.00 N
191
+ ATOM 190 CA ALA A 25 -19.808 12.989 13.363 1.00 0.00 C
192
+ ATOM 191 C ALA A 25 -19.233 11.958 14.329 1.00 0.00 C
193
+ ATOM 192 CB ALA A 25 -21.307 12.764 13.178 1.00 0.00 C
194
+ ATOM 193 O ALA A 25 -19.064 12.237 15.518 1.00 0.00 O
195
+ ATOM 194 N CYS A 26 -18.957 10.774 13.825 1.00 0.00 N
196
+ ATOM 195 CA CYS A 26 -18.360 9.736 14.658 1.00 0.00 C
197
+ ATOM 196 C CYS A 26 -16.990 10.167 15.167 1.00 0.00 C
198
+ ATOM 197 CB CYS A 26 -18.235 8.429 13.877 1.00 0.00 C
199
+ ATOM 198 O CYS A 26 -16.692 10.026 16.355 1.00 0.00 O
200
+ ATOM 199 SG CYS A 26 -19.797 7.542 13.687 1.00 0.00 S
201
+ ATOM 200 N TYR A 27 -16.178 10.695 14.344 1.00 0.00 N
202
+ ATOM 201 CA TYR A 27 -14.873 11.185 14.772 1.00 0.00 C
203
+ ATOM 202 C TYR A 27 -15.020 12.329 15.769 1.00 0.00 C
204
+ ATOM 203 CB TYR A 27 -14.050 11.646 13.566 1.00 0.00 C
205
+ ATOM 204 O TYR A 27 -14.241 12.438 16.718 1.00 0.00 O
206
+ ATOM 205 CG TYR A 27 -13.793 10.556 12.553 1.00 0.00 C
207
+ ATOM 206 CD1 TYR A 27 -13.324 9.306 12.951 1.00 0.00 C
208
+ ATOM 207 CD2 TYR A 27 -14.018 10.774 11.199 1.00 0.00 C
209
+ ATOM 208 CE1 TYR A 27 -13.084 8.299 12.021 1.00 0.00 C
210
+ ATOM 209 CE2 TYR A 27 -13.781 9.775 10.261 1.00 0.00 C
211
+ ATOM 210 OH TYR A 27 -13.081 7.550 9.756 1.00 0.00 O
212
+ ATOM 211 CZ TYR A 27 -13.316 8.542 10.681 1.00 0.00 C
213
+ ATOM 212 N GLY A 28 -16.035 13.167 15.498 1.00 0.00 N
214
+ ATOM 213 CA GLY A 28 -16.310 14.226 16.456 1.00 0.00 C
215
+ ATOM 214 C GLY A 28 -16.606 13.706 17.851 1.00 0.00 C
216
+ ATOM 215 O GLY A 28 -16.112 14.252 18.840 1.00 0.00 O
217
+ ATOM 216 N ARG A 29 -17.352 12.679 17.885 1.00 0.00 N
218
+ ATOM 217 CA ARG A 29 -17.654 12.061 19.173 1.00 0.00 C
219
+ ATOM 218 C ARG A 29 -16.407 11.428 19.781 1.00 0.00 C
220
+ ATOM 219 CB ARG A 29 -18.754 11.010 19.020 1.00 0.00 C
221
+ ATOM 220 O ARG A 29 -16.219 11.462 20.999 1.00 0.00 O
222
+ ATOM 221 CG ARG A 29 -20.118 11.590 18.683 1.00 0.00 C
223
+ ATOM 222 CD ARG A 29 -21.136 10.500 18.376 1.00 0.00 C
224
+ ATOM 223 NE ARG A 29 -21.179 9.491 19.430 1.00 0.00 N
225
+ ATOM 224 NH1 ARG A 29 -22.426 7.974 18.213 1.00 0.00 N
226
+ ATOM 225 NH2 ARG A 29 -21.769 7.471 20.351 1.00 0.00 N
227
+ ATOM 226 CZ ARG A 29 -21.791 8.315 19.329 1.00 0.00 C
228
+ ATOM 227 N ALA A 30 -15.586 10.822 19.032 1.00 0.00 N
229
+ ATOM 228 CA ALA A 30 -14.319 10.277 19.513 1.00 0.00 C
230
+ ATOM 229 C ALA A 30 -13.444 11.373 20.116 1.00 0.00 C
231
+ ATOM 230 CB ALA A 30 -13.578 9.573 18.380 1.00 0.00 C
232
+ ATOM 231 O ALA A 30 -12.861 11.191 21.187 1.00 0.00 O
233
+ ATOM 232 N ILE A 31 -13.428 12.503 19.538 1.00 0.00 N
234
+ ATOM 233 CA ILE A 31 -12.644 13.651 19.982 1.00 0.00 C
235
+ ATOM 234 C ILE A 31 -13.181 14.155 21.319 1.00 0.00 C
236
+ ATOM 235 CB ILE A 31 -12.662 14.787 18.935 1.00 0.00 C
237
+ ATOM 236 O ILE A 31 -12.409 14.455 22.233 1.00 0.00 O
238
+ ATOM 237 CG1 ILE A 31 -11.828 14.396 17.709 1.00 0.00 C
239
+ ATOM 238 CG2 ILE A 31 -12.153 16.095 19.548 1.00 0.00 C
240
+ ATOM 239 CD1 ILE A 31 -12.084 15.264 16.484 1.00 0.00 C
241
+ ATOM 240 N THR A 32 -14.426 14.243 21.390 1.00 0.00 N
242
+ ATOM 241 CA THR A 32 -15.037 14.684 22.639 1.00 0.00 C
243
+ ATOM 242 C THR A 32 -14.636 13.769 23.791 1.00 0.00 C
244
+ ATOM 243 CB THR A 32 -16.572 14.728 22.525 1.00 0.00 C
245
+ ATOM 244 O THR A 32 -14.398 14.235 24.907 1.00 0.00 O
246
+ ATOM 245 CG2 THR A 32 -17.205 15.239 23.814 1.00 0.00 C
247
+ ATOM 246 OG1 THR A 32 -16.941 15.597 21.448 1.00 0.00 O
248
+ ATOM 247 N ARG A 33 -14.518 12.540 23.460 1.00 0.00 N
249
+ ATOM 248 CA ARG A 33 -14.179 11.553 24.480 1.00 0.00 C
250
+ ATOM 249 C ARG A 33 -12.689 11.592 24.806 1.00 0.00 C
251
+ ATOM 250 CB ARG A 33 -14.579 10.148 24.026 1.00 0.00 C
252
+ ATOM 251 O ARG A 33 -12.294 11.397 25.957 1.00 0.00 O
253
+ ATOM 252 CG ARG A 33 -15.820 9.607 24.717 1.00 0.00 C
254
+ ATOM 253 CD ARG A 33 -16.240 8.259 24.146 1.00 0.00 C
255
+ ATOM 254 NE ARG A 33 -17.443 7.750 24.800 1.00 0.00 N
256
+ ATOM 255 NH1 ARG A 33 -17.787 6.037 23.289 1.00 0.00 N
257
+ ATOM 256 NH2 ARG A 33 -19.230 6.327 25.047 1.00 0.00 N
258
+ ATOM 257 CZ ARG A 33 -18.150 6.706 24.377 1.00 0.00 C
259
+ ATOM 258 N ASN A 34 -11.919 11.719 23.865 1.00 0.00 N
260
+ ATOM 259 CA ASN A 34 -10.473 11.817 24.032 1.00 0.00 C
261
+ ATOM 260 C ASN A 34 -9.857 12.778 23.019 1.00 0.00 C
262
+ ATOM 261 CB ASN A 34 -9.825 10.436 23.917 1.00 0.00 C
263
+ ATOM 262 O ASN A 34 -9.446 12.364 21.934 1.00 0.00 O
264
+ ATOM 263 CG ASN A 34 -8.352 10.451 24.278 1.00 0.00 C
265
+ ATOM 264 ND2 ASN A 34 -7.734 9.276 24.297 1.00 0.00 N
266
+ ATOM 265 OD1 ASN A 34 -7.775 11.509 24.539 1.00 0.00 O
267
+ ATOM 266 N PRO A 35 -9.682 13.993 23.459 1.00 0.00 N
268
+ ATOM 267 CA PRO A 35 -9.224 15.017 22.517 1.00 0.00 C
269
+ ATOM 268 C PRO A 35 -7.712 14.990 22.306 1.00 0.00 C
270
+ ATOM 269 CB PRO A 35 -9.659 16.325 23.180 1.00 0.00 C
271
+ ATOM 270 O PRO A 35 -7.173 15.820 21.569 1.00 0.00 O
272
+ ATOM 271 CG PRO A 35 -9.630 16.040 24.646 1.00 0.00 C
273
+ ATOM 272 CD PRO A 35 -10.018 14.605 24.861 1.00 0.00 C
274
+ ATOM 273 N LEU A 36 -6.973 14.033 22.866 1.00 0.00 N
275
+ ATOM 274 CA LEU A 36 -5.515 14.077 22.853 1.00 0.00 C
276
+ ATOM 275 C LEU A 36 -4.952 13.134 21.795 1.00 0.00 C
277
+ ATOM 276 CB LEU A 36 -4.956 13.710 24.231 1.00 0.00 C
278
+ ATOM 277 O LEU A 36 -3.744 12.890 21.754 1.00 0.00 O
279
+ ATOM 278 CG LEU A 36 -5.342 14.634 25.386 1.00 0.00 C
280
+ ATOM 279 CD1 LEU A 36 -4.695 14.159 26.683 1.00 0.00 C
281
+ ATOM 280 CD2 LEU A 36 -4.940 16.073 25.079 1.00 0.00 C
282
+ ATOM 281 N VAL A 37 -5.775 12.601 20.971 1.00 0.00 N
283
+ ATOM 282 CA VAL A 37 -5.341 11.658 19.945 1.00 0.00 C
284
+ ATOM 283 C VAL A 37 -5.379 12.332 18.575 1.00 0.00 C
285
+ ATOM 284 CB VAL A 37 -6.215 10.385 19.937 1.00 0.00 C
286
+ ATOM 285 O VAL A 37 -6.456 12.610 18.043 1.00 0.00 O
287
+ ATOM 286 CG1 VAL A 37 -5.760 9.424 18.841 1.00 0.00 C
288
+ ATOM 287 CG2 VAL A 37 -6.174 9.701 21.303 1.00 0.00 C
289
+ ATOM 288 N ALA A 38 -4.240 12.475 17.900 1.00 0.00 N
290
+ ATOM 289 CA ALA A 38 -4.080 13.216 16.652 1.00 0.00 C
291
+ ATOM 290 C ALA A 38 -4.851 12.551 15.516 1.00 0.00 C
292
+ ATOM 291 CB ALA A 38 -2.602 13.333 16.288 1.00 0.00 C
293
+ ATOM 292 O ALA A 38 -5.439 13.233 14.672 1.00 0.00 O
294
+ ATOM 293 N VAL A 39 -4.915 11.284 15.534 1.00 0.00 N
295
+ ATOM 294 CA VAL A 39 -5.478 10.516 14.430 1.00 0.00 C
296
+ ATOM 295 C VAL A 39 -6.965 10.830 14.287 1.00 0.00 C
297
+ ATOM 296 CB VAL A 39 -5.270 8.998 14.630 1.00 0.00 C
298
+ ATOM 297 O VAL A 39 -7.503 10.830 13.177 1.00 0.00 O
299
+ ATOM 298 CG1 VAL A 39 -6.374 8.205 13.932 1.00 0.00 C
300
+ ATOM 299 CG2 VAL A 39 -3.896 8.575 14.114 1.00 0.00 C
301
+ ATOM 300 N TYR A 40 -7.661 11.139 15.342 1.00 0.00 N
302
+ ATOM 301 CA TYR A 40 -9.079 11.466 15.242 1.00 0.00 C
303
+ ATOM 302 C TYR A 40 -9.292 12.723 14.409 1.00 0.00 C
304
+ ATOM 303 CB TYR A 40 -9.686 11.655 16.636 1.00 0.00 C
305
+ ATOM 304 O TYR A 40 -10.216 12.786 13.594 1.00 0.00 O
306
+ ATOM 305 CG TYR A 40 -9.584 10.429 17.513 1.00 0.00 C
307
+ ATOM 306 CD1 TYR A 40 -9.391 9.166 16.959 1.00 0.00 C
308
+ ATOM 307 CD2 TYR A 40 -9.682 10.534 18.897 1.00 0.00 C
309
+ ATOM 308 CE1 TYR A 40 -9.299 8.035 17.763 1.00 0.00 C
310
+ ATOM 309 CE2 TYR A 40 -9.592 9.409 19.710 1.00 0.00 C
311
+ ATOM 310 OH TYR A 40 -9.309 7.050 19.936 1.00 0.00 O
312
+ ATOM 311 CZ TYR A 40 -9.400 8.166 19.136 1.00 0.00 C
313
+ ATOM 312 N TYR A 41 -8.421 13.617 14.541 1.00 0.00 N
314
+ ATOM 313 CA TYR A 41 -8.505 14.875 13.806 1.00 0.00 C
315
+ ATOM 314 C TYR A 41 -8.176 14.669 12.333 1.00 0.00 C
316
+ ATOM 315 CB TYR A 41 -7.559 15.916 14.413 1.00 0.00 C
317
+ ATOM 316 O TYR A 41 -8.886 15.168 11.456 1.00 0.00 O
318
+ ATOM 317 CG TYR A 41 -7.953 16.358 15.801 1.00 0.00 C
319
+ ATOM 318 CD1 TYR A 41 -8.851 17.407 15.990 1.00 0.00 C
320
+ ATOM 319 CD2 TYR A 41 -7.428 15.731 16.926 1.00 0.00 C
321
+ ATOM 320 CE1 TYR A 41 -9.216 17.820 17.267 1.00 0.00 C
322
+ ATOM 321 CE2 TYR A 41 -7.786 16.135 18.207 1.00 0.00 C
323
+ ATOM 322 OH TYR A 41 -9.037 17.585 19.635 1.00 0.00 O
324
+ ATOM 323 CZ TYR A 41 -8.679 17.180 18.368 1.00 0.00 C
325
+ ATOM 324 N THR A 42 -7.152 13.925 12.060 1.00 0.00 N
326
+ ATOM 325 CA THR A 42 -6.804 13.727 10.657 1.00 0.00 C
327
+ ATOM 326 C THR A 42 -7.896 12.945 9.934 1.00 0.00 C
328
+ ATOM 327 CB THR A 42 -5.459 12.989 10.515 1.00 0.00 C
329
+ ATOM 328 O THR A 42 -8.180 13.203 8.763 1.00 0.00 O
330
+ ATOM 329 CG2 THR A 42 -4.301 13.862 10.987 1.00 0.00 C
331
+ ATOM 330 OG1 THR A 42 -5.492 11.792 11.300 1.00 0.00 O
332
+ ATOM 331 N ASN A 43 -8.500 12.020 10.609 1.00 0.00 N
333
+ ATOM 332 CA ASN A 43 -9.602 11.280 10.003 1.00 0.00 C
334
+ ATOM 333 C ASN A 43 -10.788 12.191 9.701 1.00 0.00 C
335
+ ATOM 334 CB ASN A 43 -10.035 10.125 10.908 1.00 0.00 C
336
+ ATOM 335 O ASN A 43 -11.392 12.096 8.632 1.00 0.00 O
337
+ ATOM 336 CG ASN A 43 -9.053 8.970 10.890 1.00 0.00 C
338
+ ATOM 337 ND2 ASN A 43 -9.285 7.982 11.748 1.00 0.00 N
339
+ ATOM 338 OD1 ASN A 43 -8.094 8.965 10.113 1.00 0.00 O
340
+ ATOM 339 N ARG A 44 -11.110 13.052 10.591 1.00 0.00 N
341
+ ATOM 340 CA ARG A 44 -12.216 13.977 10.358 1.00 0.00 C
342
+ ATOM 341 C ARG A 44 -11.862 14.991 9.276 1.00 0.00 C
343
+ ATOM 342 CB ARG A 44 -12.592 14.702 11.652 1.00 0.00 C
344
+ ATOM 343 O ARG A 44 -12.702 15.337 8.443 1.00 0.00 O
345
+ ATOM 344 CG ARG A 44 -13.913 15.450 11.576 1.00 0.00 C
346
+ ATOM 345 CD ARG A 44 -14.374 15.920 12.949 1.00 0.00 C
347
+ ATOM 346 NE ARG A 44 -13.463 16.912 13.512 1.00 0.00 N
348
+ ATOM 347 NH1 ARG A 44 -14.632 17.166 15.489 1.00 0.00 N
349
+ ATOM 348 NH2 ARG A 44 -12.718 18.371 15.122 1.00 0.00 N
350
+ ATOM 349 CZ ARG A 44 -13.606 17.481 14.706 1.00 0.00 C
351
+ ATOM 350 N ALA A 45 -10.602 15.418 9.280 1.00 0.00 N
352
+ ATOM 351 CA ALA A 45 -10.137 16.328 8.236 1.00 0.00 C
353
+ ATOM 352 C ALA A 45 -10.358 15.729 6.850 1.00 0.00 C
354
+ ATOM 353 CB ALA A 45 -8.661 16.662 8.439 1.00 0.00 C
355
+ ATOM 354 O ALA A 45 -10.792 16.425 5.928 1.00 0.00 O
356
+ ATOM 355 N LEU A 46 -10.104 14.487 6.723 1.00 0.00 N
357
+ ATOM 356 CA LEU A 46 -10.270 13.820 5.437 1.00 0.00 C
358
+ ATOM 357 C LEU A 46 -11.734 13.824 5.008 1.00 0.00 C
359
+ ATOM 358 CB LEU A 46 -9.751 12.381 5.508 1.00 0.00 C
360
+ ATOM 359 O LEU A 46 -12.036 13.973 3.821 1.00 0.00 O
361
+ ATOM 360 CG LEU A 46 -9.847 11.562 4.220 1.00 0.00 C
362
+ ATOM 361 CD1 LEU A 46 -9.111 12.267 3.086 1.00 0.00 C
363
+ ATOM 362 CD2 LEU A 46 -9.288 10.159 4.436 1.00 0.00 C
364
+ ATOM 363 N CYS A 47 -12.643 13.645 5.930 1.00 0.00 N
365
+ ATOM 364 CA CYS A 47 -14.062 13.758 5.607 1.00 0.00 C
366
+ ATOM 365 C CYS A 47 -14.389 15.149 5.074 1.00 0.00 C
367
+ ATOM 366 CB CYS A 47 -14.919 13.459 6.836 1.00 0.00 C
368
+ ATOM 367 O CYS A 47 -15.064 15.283 4.052 1.00 0.00 O
369
+ ATOM 368 SG CYS A 47 -14.729 11.775 7.462 1.00 0.00 S
370
+ ATOM 369 N TYR A 48 -13.883 16.141 5.704 1.00 0.00 N
371
+ ATOM 370 CA TYR A 48 -14.138 17.521 5.307 1.00 0.00 C
372
+ ATOM 371 C TYR A 48 -13.550 17.810 3.930 1.00 0.00 C
373
+ ATOM 372 CB TYR A 48 -13.554 18.493 6.337 1.00 0.00 C
374
+ ATOM 373 O TYR A 48 -14.166 18.507 3.120 1.00 0.00 O
375
+ ATOM 374 CG TYR A 48 -14.263 18.464 7.670 1.00 0.00 C
376
+ ATOM 375 CD1 TYR A 48 -15.643 18.288 7.742 1.00 0.00 C
377
+ ATOM 376 CD2 TYR A 48 -13.555 18.611 8.857 1.00 0.00 C
378
+ ATOM 377 CE1 TYR A 48 -16.301 18.262 8.967 1.00 0.00 C
379
+ ATOM 378 CE2 TYR A 48 -14.203 18.587 10.088 1.00 0.00 C
380
+ ATOM 379 OH TYR A 48 -16.220 18.387 11.349 1.00 0.00 O
381
+ ATOM 380 CZ TYR A 48 -15.574 18.412 10.133 1.00 0.00 C
382
+ ATOM 381 N LEU A 49 -12.390 17.270 3.681 1.00 0.00 N
383
+ ATOM 382 CA LEU A 49 -11.804 17.417 2.352 1.00 0.00 C
384
+ ATOM 383 C LEU A 49 -12.722 16.831 1.286 1.00 0.00 C
385
+ ATOM 384 CB LEU A 49 -10.434 16.736 2.293 1.00 0.00 C
386
+ ATOM 385 O LEU A 49 -12.976 17.468 0.260 1.00 0.00 O
387
+ ATOM 386 CG LEU A 49 -9.253 17.541 2.839 1.00 0.00 C
388
+ ATOM 387 CD1 LEU A 49 -8.018 16.655 2.958 1.00 0.00 C
389
+ ATOM 388 CD2 LEU A 49 -8.969 18.745 1.949 1.00 0.00 C
390
+ ATOM 389 N LYS A 50 -13.265 15.677 1.583 1.00 0.00 N
391
+ ATOM 390 CA LYS A 50 -14.156 15.016 0.632 1.00 0.00 C
392
+ ATOM 391 C LYS A 50 -15.447 15.808 0.447 1.00 0.00 C
393
+ ATOM 392 CB LYS A 50 -14.475 13.594 1.094 1.00 0.00 C
394
+ ATOM 393 O LYS A 50 -16.055 15.773 -0.625 1.00 0.00 O
395
+ ATOM 394 CG LYS A 50 -13.272 12.661 1.102 1.00 0.00 C
396
+ ATOM 395 CD LYS A 50 -12.659 12.527 -0.286 1.00 0.00 C
397
+ ATOM 396 CE LYS A 50 -11.462 11.586 -0.281 1.00 0.00 C
398
+ ATOM 397 NZ LYS A 50 -10.772 11.560 -1.604 1.00 0.00 N
399
+ ATOM 398 N MET A 51 -15.835 16.537 1.395 1.00 0.00 N
400
+ ATOM 399 CA MET A 51 -17.056 17.339 1.367 1.00 0.00 C
401
+ ATOM 400 C MET A 51 -16.759 18.766 0.914 1.00 0.00 C
402
+ ATOM 401 CB MET A 51 -17.722 17.354 2.743 1.00 0.00 C
403
+ ATOM 402 O MET A 51 -17.631 19.634 0.976 1.00 0.00 O
404
+ ATOM 403 CG MET A 51 -18.271 16.003 3.172 1.00 0.00 C
405
+ ATOM 404 SD MET A 51 -19.143 16.080 4.785 1.00 0.00 S
406
+ ATOM 405 CE MET A 51 -17.748 16.444 5.886 1.00 0.00 C
407
+ ATOM 406 N GLN A 52 -15.548 19.046 0.596 1.00 0.00 N
408
+ ATOM 407 CA GLN A 52 -15.076 20.342 0.121 1.00 0.00 C
409
+ ATOM 408 C GLN A 52 -15.262 21.419 1.185 1.00 0.00 C
410
+ ATOM 409 CB GLN A 52 -15.806 20.742 -1.163 1.00 0.00 C
411
+ ATOM 410 O GLN A 52 -15.510 22.583 0.862 1.00 0.00 O
412
+ ATOM 411 CG GLN A 52 -15.635 19.747 -2.303 1.00 0.00 C
413
+ ATOM 412 CD GLN A 52 -15.981 20.338 -3.656 1.00 0.00 C
414
+ ATOM 413 NE2 GLN A 52 -16.041 19.490 -4.677 1.00 0.00 N
415
+ ATOM 414 OE1 GLN A 52 -16.193 21.549 -3.783 1.00 0.00 O
416
+ ATOM 415 N GLN A 53 -15.222 21.060 2.387 1.00 0.00 N
417
+ ATOM 416 CA GLN A 53 -15.209 21.966 3.530 1.00 0.00 C
418
+ ATOM 417 C GLN A 53 -13.782 22.251 3.991 1.00 0.00 C
419
+ ATOM 418 CB GLN A 53 -16.028 21.387 4.685 1.00 0.00 C
420
+ ATOM 419 O GLN A 53 -13.363 21.785 5.053 1.00 0.00 O
421
+ ATOM 420 CG GLN A 53 -17.502 21.192 4.355 1.00 0.00 C
422
+ ATOM 421 CD GLN A 53 -18.304 20.676 5.535 1.00 0.00 C
423
+ ATOM 422 NE2 GLN A 53 -19.506 20.180 5.265 1.00 0.00 N
424
+ ATOM 423 OE1 GLN A 53 -17.846 20.723 6.682 1.00 0.00 O
425
+ ATOM 424 N HIS A 54 -13.063 23.101 3.334 1.00 0.00 N
426
+ ATOM 425 CA HIS A 54 -11.614 23.239 3.424 1.00 0.00 C
427
+ ATOM 426 C HIS A 54 -11.207 23.945 4.713 1.00 0.00 C
428
+ ATOM 427 CB HIS A 54 -11.071 24.000 2.213 1.00 0.00 C
429
+ ATOM 428 O HIS A 54 -10.177 23.617 5.307 1.00 0.00 O
430
+ ATOM 429 CG HIS A 54 -11.368 23.339 0.906 1.00 0.00 C
431
+ ATOM 430 CD2 HIS A 54 -12.039 23.783 -0.183 1.00 0.00 C
432
+ ATOM 431 ND1 HIS A 54 -10.959 22.056 0.610 1.00 0.00 N
433
+ ATOM 432 CE1 HIS A 54 -11.365 21.740 -0.608 1.00 0.00 C
434
+ ATOM 433 NE2 HIS A 54 -12.022 22.771 -1.111 1.00 0.00 N
435
+ ATOM 434 N GLU A 55 -11.977 24.854 5.191 1.00 0.00 N
436
+ ATOM 435 CA GLU A 55 -11.648 25.564 6.423 1.00 0.00 C
437
+ ATOM 436 C GLU A 55 -11.688 24.629 7.627 1.00 0.00 C
438
+ ATOM 437 CB GLU A 55 -12.607 26.739 6.638 1.00 0.00 C
439
+ ATOM 438 O GLU A 55 -10.806 24.680 8.488 1.00 0.00 O
440
+ ATOM 439 CG GLU A 55 -12.222 27.996 5.870 1.00 0.00 C
441
+ ATOM 440 CD GLU A 55 -13.376 28.970 5.696 1.00 0.00 C
442
+ ATOM 441 OE1 GLU A 55 -13.197 30.008 5.020 1.00 0.00 O
443
+ ATOM 442 OE2 GLU A 55 -14.468 28.693 6.240 1.00 0.00 O
444
+ ATOM 443 N GLN A 56 -12.699 23.807 7.599 1.00 0.00 N
445
+ ATOM 444 CA GLN A 56 -12.811 22.836 8.682 1.00 0.00 C
446
+ ATOM 445 C GLN A 56 -11.686 21.806 8.615 1.00 0.00 C
447
+ ATOM 446 CB GLN A 56 -14.169 22.134 8.636 1.00 0.00 C
448
+ ATOM 447 O GLN A 56 -11.125 21.424 9.644 1.00 0.00 O
449
+ ATOM 448 CG GLN A 56 -15.339 23.035 9.004 1.00 0.00 C
450
+ ATOM 449 CD GLN A 56 -16.413 23.070 7.932 1.00 0.00 C
451
+ ATOM 450 NE2 GLN A 56 -17.635 22.707 8.305 1.00 0.00 N
452
+ ATOM 451 OE1 GLN A 56 -16.146 23.422 6.778 1.00 0.00 O
453
+ ATOM 452 N ALA A 57 -11.373 21.365 7.450 1.00 0.00 N
454
+ ATOM 453 CA ALA A 57 -10.264 20.431 7.273 1.00 0.00 C
455
+ ATOM 454 C ALA A 57 -8.950 21.045 7.748 1.00 0.00 C
456
+ ATOM 455 CB ALA A 57 -10.152 20.009 5.811 1.00 0.00 C
457
+ ATOM 456 O ALA A 57 -8.170 20.393 8.447 1.00 0.00 O
458
+ ATOM 457 N LEU A 58 -8.766 22.281 7.413 1.00 0.00 N
459
+ ATOM 458 CA LEU A 58 -7.558 22.999 7.804 1.00 0.00 C
460
+ ATOM 459 C LEU A 58 -7.436 23.071 9.323 1.00 0.00 C
461
+ ATOM 460 CB LEU A 58 -7.558 24.411 7.213 1.00 0.00 C
462
+ ATOM 461 O LEU A 58 -6.367 22.808 9.878 1.00 0.00 O
463
+ ATOM 462 CG LEU A 58 -6.216 25.144 7.206 1.00 0.00 C
464
+ ATOM 463 CD1 LEU A 58 -6.030 25.896 5.893 1.00 0.00 C
465
+ ATOM 464 CD2 LEU A 58 -6.119 26.096 8.392 1.00 0.00 C
466
+ ATOM 465 N ALA A 59 -8.478 23.439 9.967 1.00 0.00 N
467
+ ATOM 466 CA ALA A 59 -8.489 23.550 11.423 1.00 0.00 C
468
+ ATOM 467 C ALA A 59 -8.148 22.215 12.078 1.00 0.00 C
469
+ ATOM 468 CB ALA A 59 -9.849 24.045 11.909 1.00 0.00 C
470
+ ATOM 469 O ALA A 59 -7.358 22.164 13.024 1.00 0.00 O
471
+ ATOM 470 N ASP A 60 -8.697 21.155 11.555 1.00 0.00 N
472
+ ATOM 471 CA ASP A 60 -8.434 19.826 12.097 1.00 0.00 C
473
+ ATOM 472 C ASP A 60 -6.983 19.413 11.858 1.00 0.00 C
474
+ ATOM 473 CB ASP A 60 -9.382 18.796 11.479 1.00 0.00 C
475
+ ATOM 474 O ASP A 60 -6.352 18.810 12.729 1.00 0.00 O
476
+ ATOM 475 CG ASP A 60 -10.671 18.631 12.264 1.00 0.00 C
477
+ ATOM 476 OD1 ASP A 60 -10.816 19.254 13.338 1.00 0.00 O
478
+ ATOM 477 OD2 ASP A 60 -11.549 17.868 11.806 1.00 0.00 O
479
+ ATOM 478 N CYS A 61 -6.448 19.695 10.769 1.00 0.00 N
480
+ ATOM 479 CA CYS A 61 -5.052 19.374 10.493 1.00 0.00 C
481
+ ATOM 480 C CYS A 61 -4.122 20.140 11.427 1.00 0.00 C
482
+ ATOM 481 CB CYS A 61 -4.705 19.694 9.040 1.00 0.00 C
483
+ ATOM 482 O CYS A 61 -3.151 19.580 11.940 1.00 0.00 O
484
+ ATOM 483 SG CYS A 61 -5.493 18.592 7.845 1.00 0.00 S
485
+ ATOM 484 N ARG A 62 -4.419 21.342 11.679 1.00 0.00 N
486
+ ATOM 485 CA ARG A 62 -3.601 22.139 12.587 1.00 0.00 C
487
+ ATOM 486 C ARG A 62 -3.633 21.566 13.999 1.00 0.00 C
488
+ ATOM 487 CB ARG A 62 -4.074 23.594 12.600 1.00 0.00 C
489
+ ATOM 488 O ARG A 62 -2.590 21.418 14.639 1.00 0.00 O
490
+ ATOM 489 CG ARG A 62 -3.687 24.380 11.359 1.00 0.00 C
491
+ ATOM 490 CD ARG A 62 -4.173 25.821 11.428 1.00 0.00 C
492
+ ATOM 491 NE ARG A 62 -3.668 26.615 10.312 1.00 0.00 N
493
+ ATOM 492 NH1 ARG A 62 -4.951 28.476 10.785 1.00 0.00 N
494
+ ATOM 493 NH2 ARG A 62 -3.524 28.488 8.991 1.00 0.00 N
495
+ ATOM 494 CZ ARG A 62 -4.049 27.857 10.032 1.00 0.00 C
496
+ ATOM 495 N ARG A 63 -4.765 21.221 14.422 1.00 0.00 N
497
+ ATOM 496 CA ARG A 63 -4.885 20.615 15.744 1.00 0.00 C
498
+ ATOM 497 C ARG A 63 -4.119 19.297 15.815 1.00 0.00 C
499
+ ATOM 498 CB ARG A 63 -6.356 20.384 16.099 1.00 0.00 C
500
+ ATOM 499 O ARG A 63 -3.460 19.011 16.815 1.00 0.00 O
501
+ ATOM 500 CG ARG A 63 -6.575 19.857 17.508 1.00 0.00 C
502
+ ATOM 501 CD ARG A 63 -5.980 20.787 18.556 1.00 0.00 C
503
+ ATOM 502 NE ARG A 63 -6.217 20.293 19.910 1.00 0.00 N
504
+ ATOM 503 NH1 ARG A 63 -4.421 21.403 20.851 1.00 0.00 N
505
+ ATOM 504 NH2 ARG A 63 -5.778 20.093 22.156 1.00 0.00 N
506
+ ATOM 505 CZ ARG A 63 -5.472 20.598 20.969 1.00 0.00 C
507
+ ATOM 506 N ALA A 64 -4.230 18.499 14.770 1.00 0.00 N
508
+ ATOM 507 CA ALA A 64 -3.482 17.245 14.717 1.00 0.00 C
509
+ ATOM 508 C ALA A 64 -1.982 17.496 14.834 1.00 0.00 C
510
+ ATOM 509 CB ALA A 64 -3.794 16.494 13.425 1.00 0.00 C
511
+ ATOM 510 O ALA A 64 -1.274 16.752 15.517 1.00 0.00 O
512
+ ATOM 511 N LEU A 65 -1.516 18.521 14.286 1.00 0.00 N
513
+ ATOM 512 CA LEU A 65 -0.089 18.824 14.278 1.00 0.00 C
514
+ ATOM 513 C LEU A 65 0.358 19.369 15.630 1.00 0.00 C
515
+ ATOM 514 CB LEU A 65 0.237 19.834 13.175 1.00 0.00 C
516
+ ATOM 515 O LEU A 65 1.514 19.194 16.023 1.00 0.00 O
517
+ ATOM 516 CG LEU A 65 0.225 19.300 11.742 1.00 0.00 C
518
+ ATOM 517 CD1 LEU A 65 0.397 20.443 10.747 1.00 0.00 C
519
+ ATOM 518 CD2 LEU A 65 1.317 18.252 11.552 1.00 0.00 C
520
+ ATOM 519 N GLU A 66 -0.520 20.032 16.300 1.00 0.00 N
521
+ ATOM 520 CA GLU A 66 -0.237 20.444 17.671 1.00 0.00 C
522
+ ATOM 521 C GLU A 66 -0.011 19.237 18.576 1.00 0.00 C
523
+ ATOM 522 CB GLU A 66 -1.377 21.307 18.220 1.00 0.00 C
524
+ ATOM 523 O GLU A 66 0.829 19.279 19.478 1.00 0.00 O
525
+ ATOM 524 CG GLU A 66 -1.452 22.694 17.602 1.00 0.00 C
526
+ ATOM 525 CD GLU A 66 -2.709 23.457 17.988 1.00 0.00 C
527
+ ATOM 526 OE1 GLU A 66 -2.943 24.559 17.441 1.00 0.00 O
528
+ ATOM 527 OE2 GLU A 66 -3.466 22.949 18.845 1.00 0.00 O
529
+ ATOM 528 N LEU A 67 -0.730 18.280 18.322 1.00 0.00 N
530
+ ATOM 529 CA LEU A 67 -0.658 17.069 19.132 1.00 0.00 C
531
+ ATOM 530 C LEU A 67 0.509 16.191 18.694 1.00 0.00 C
532
+ ATOM 531 CB LEU A 67 -1.968 16.281 19.036 1.00 0.00 C
533
+ ATOM 532 O LEU A 67 1.140 15.530 19.523 1.00 0.00 O
534
+ ATOM 533 CG LEU A 67 -3.204 16.946 19.646 1.00 0.00 C
535
+ ATOM 534 CD1 LEU A 67 -4.461 16.165 19.277 1.00 0.00 C
536
+ ATOM 535 CD2 LEU A 67 -3.061 17.054 21.160 1.00 0.00 C
537
+ ATOM 536 N ASP A 68 0.792 16.107 17.415 1.00 0.00 N
538
+ ATOM 537 CA ASP A 68 1.862 15.323 16.804 1.00 0.00 C
539
+ ATOM 538 C ASP A 68 2.461 16.053 15.604 1.00 0.00 C
540
+ ATOM 539 CB ASP A 68 1.344 13.947 16.380 1.00 0.00 C
541
+ ATOM 540 O ASP A 68 2.001 15.879 14.474 1.00 0.00 O
542
+ ATOM 541 CG ASP A 68 2.408 13.092 15.716 1.00 0.00 C
543
+ ATOM 542 OD1 ASP A 68 3.602 13.461 15.758 1.00 0.00 O
544
+ ATOM 543 OD2 ASP A 68 2.050 12.041 15.141 1.00 0.00 O
545
+ ATOM 544 N GLY A 69 3.493 16.676 15.805 1.00 0.00 N
546
+ ATOM 545 CA GLY A 69 4.144 17.475 14.779 1.00 0.00 C
547
+ ATOM 546 C GLY A 69 4.766 16.637 13.677 1.00 0.00 C
548
+ ATOM 547 O GLY A 69 5.111 17.159 12.614 1.00 0.00 O
549
+ ATOM 548 N GLN A 70 4.821 15.340 13.877 1.00 0.00 N
550
+ ATOM 549 CA GLN A 70 5.461 14.460 12.905 1.00 0.00 C
551
+ ATOM 550 C GLN A 70 4.424 13.644 12.136 1.00 0.00 C
552
+ ATOM 551 CB GLN A 70 6.455 13.527 13.596 1.00 0.00 C
553
+ ATOM 552 O GLN A 70 4.770 12.680 11.452 1.00 0.00 O
554
+ ATOM 553 CG GLN A 70 7.630 14.250 14.242 1.00 0.00 C
555
+ ATOM 554 CD GLN A 70 8.487 14.994 13.235 1.00 0.00 C
556
+ ATOM 555 NE2 GLN A 70 8.719 16.278 13.488 1.00 0.00 N
557
+ ATOM 556 OE1 GLN A 70 8.936 14.420 12.238 1.00 0.00 O
558
+ ATOM 557 N SER A 71 3.185 14.018 12.220 1.00 0.00 N
559
+ ATOM 558 CA SER A 71 2.122 13.298 11.526 1.00 0.00 C
560
+ ATOM 559 C SER A 71 2.196 13.521 10.019 1.00 0.00 C
561
+ ATOM 560 CB SER A 71 0.752 13.732 12.047 1.00 0.00 C
562
+ ATOM 561 O SER A 71 1.879 14.608 9.531 1.00 0.00 O
563
+ ATOM 562 OG SER A 71 -0.288 13.122 11.301 1.00 0.00 O
564
+ ATOM 563 N VAL A 72 2.465 12.440 9.310 1.00 0.00 N
565
+ ATOM 564 CA VAL A 72 2.531 12.486 7.853 1.00 0.00 C
566
+ ATOM 565 C VAL A 72 1.162 12.850 7.285 1.00 0.00 C
567
+ ATOM 566 CB VAL A 72 3.012 11.140 7.265 1.00 0.00 C
568
+ ATOM 567 O VAL A 72 1.056 13.718 6.414 1.00 0.00 O
569
+ ATOM 568 CG1 VAL A 72 2.978 11.176 5.737 1.00 0.00 C
570
+ ATOM 569 CG2 VAL A 72 4.418 10.813 7.762 1.00 0.00 C
571
+ ATOM 570 N LYS A 73 0.134 12.275 7.787 1.00 0.00 N
572
+ ATOM 571 CA LYS A 73 -1.226 12.505 7.308 1.00 0.00 C
573
+ ATOM 572 C LYS A 73 -1.645 13.957 7.518 1.00 0.00 C
574
+ ATOM 573 CB LYS A 73 -2.208 11.568 8.012 1.00 0.00 C
575
+ ATOM 574 O LYS A 73 -2.272 14.560 6.645 1.00 0.00 O
576
+ ATOM 575 CG LYS A 73 -2.392 10.227 7.316 1.00 0.00 C
577
+ ATOM 576 CD LYS A 73 -3.470 9.390 7.993 1.00 0.00 C
578
+ ATOM 577 CE LYS A 73 -3.165 7.901 7.895 1.00 0.00 C
579
+ ATOM 578 NZ LYS A 73 -4.229 7.075 8.541 1.00 0.00 N
580
+ ATOM 579 N ALA A 74 -1.328 14.489 8.619 1.00 0.00 N
581
+ ATOM 580 CA ALA A 74 -1.734 15.863 8.906 1.00 0.00 C
582
+ ATOM 581 C ALA A 74 -1.085 16.842 7.933 1.00 0.00 C
583
+ ATOM 582 CB ALA A 74 -1.378 16.233 10.344 1.00 0.00 C
584
+ ATOM 583 O ALA A 74 -1.760 17.712 7.375 1.00 0.00 O
585
+ ATOM 584 N HIS A 75 0.185 16.665 7.698 1.00 0.00 N
586
+ ATOM 585 CA HIS A 75 0.865 17.513 6.726 1.00 0.00 C
587
+ ATOM 586 C HIS A 75 0.297 17.308 5.325 1.00 0.00 C
588
+ ATOM 587 CB HIS A 75 2.369 17.234 6.729 1.00 0.00 C
589
+ ATOM 588 O HIS A 75 0.105 18.273 4.582 1.00 0.00 O
590
+ ATOM 589 CG HIS A 75 3.096 17.873 7.869 1.00 0.00 C
591
+ ATOM 590 CD2 HIS A 75 3.702 17.333 8.952 1.00 0.00 C
592
+ ATOM 591 ND1 HIS A 75 3.254 19.238 7.978 1.00 0.00 N
593
+ ATOM 592 CE1 HIS A 75 3.930 19.510 9.082 1.00 0.00 C
594
+ ATOM 593 NE2 HIS A 75 4.215 18.372 9.691 1.00 0.00 N
595
+ ATOM 594 N PHE A 76 0.048 16.090 5.022 1.00 0.00 N
596
+ ATOM 595 CA PHE A 76 -0.468 15.785 3.694 1.00 0.00 C
597
+ ATOM 596 C PHE A 76 -1.837 16.422 3.486 1.00 0.00 C
598
+ ATOM 597 CB PHE A 76 -0.556 14.271 3.484 1.00 0.00 C
599
+ ATOM 598 O PHE A 76 -2.059 17.120 2.494 1.00 0.00 O
600
+ ATOM 599 CG PHE A 76 -1.116 13.875 2.144 1.00 0.00 C
601
+ ATOM 600 CD1 PHE A 76 -2.222 13.039 2.056 1.00 0.00 C
602
+ ATOM 601 CD2 PHE A 76 -0.533 14.338 0.971 1.00 0.00 C
603
+ ATOM 602 CE1 PHE A 76 -2.741 12.670 0.817 1.00 0.00 C
604
+ ATOM 603 CE2 PHE A 76 -1.046 13.975 -0.270 1.00 0.00 C
605
+ ATOM 604 CZ PHE A 76 -2.150 13.140 -0.345 1.00 0.00 C
606
+ ATOM 605 N PHE A 77 -2.764 16.223 4.379 1.00 0.00 N
607
+ ATOM 606 CA PHE A 77 -4.109 16.765 4.230 1.00 0.00 C
608
+ ATOM 607 C PHE A 77 -4.095 18.285 4.325 1.00 0.00 C
609
+ ATOM 608 CB PHE A 77 -5.045 16.181 5.293 1.00 0.00 C
610
+ ATOM 609 O PHE A 77 -4.885 18.962 3.662 1.00 0.00 O
611
+ ATOM 610 CG PHE A 77 -5.272 14.701 5.155 1.00 0.00 C
612
+ ATOM 611 CD1 PHE A 77 -5.049 14.059 3.943 1.00 0.00 C
613
+ ATOM 612 CD2 PHE A 77 -5.708 13.949 6.239 1.00 0.00 C
614
+ ATOM 613 CE1 PHE A 77 -5.259 12.687 3.812 1.00 0.00 C
615
+ ATOM 614 CE2 PHE A 77 -5.919 12.578 6.116 1.00 0.00 C
616
+ ATOM 615 CZ PHE A 77 -5.695 11.950 4.902 1.00 0.00 C
617
+ ATOM 616 N LEU A 78 -3.185 18.841 5.103 1.00 0.00 N
618
+ ATOM 617 CA LEU A 78 -3.019 20.290 5.154 1.00 0.00 C
619
+ ATOM 618 C LEU A 78 -2.599 20.838 3.794 1.00 0.00 C
620
+ ATOM 619 CB LEU A 78 -1.983 20.674 6.215 1.00 0.00 C
621
+ ATOM 620 O LEU A 78 -3.175 21.813 3.308 1.00 0.00 O
622
+ ATOM 621 CG LEU A 78 -1.756 22.171 6.428 1.00 0.00 C
623
+ ATOM 622 CD1 LEU A 78 -3.067 22.861 6.789 1.00 0.00 C
624
+ ATOM 623 CD2 LEU A 78 -0.708 22.404 7.512 1.00 0.00 C
625
+ ATOM 624 N GLY A 79 -1.641 20.180 3.226 1.00 0.00 N
626
+ ATOM 625 CA GLY A 79 -1.225 20.561 1.886 1.00 0.00 C
627
+ ATOM 626 C GLY A 79 -2.346 20.477 0.867 1.00 0.00 C
628
+ ATOM 627 O GLY A 79 -2.483 21.357 0.014 1.00 0.00 O
629
+ ATOM 628 N GLN A 80 -3.126 19.433 0.946 1.00 0.00 N
630
+ ATOM 629 CA GLN A 80 -4.262 19.282 0.043 1.00 0.00 C
631
+ ATOM 630 C GLN A 80 -5.264 20.418 0.227 1.00 0.00 C
632
+ ATOM 631 CB GLN A 80 -4.950 17.934 0.265 1.00 0.00 C
633
+ ATOM 632 O GLN A 80 -5.785 20.958 -0.752 1.00 0.00 O
634
+ ATOM 633 CG GLN A 80 -4.242 16.765 -0.407 1.00 0.00 C
635
+ ATOM 634 CD GLN A 80 -4.877 16.376 -1.729 1.00 0.00 C
636
+ ATOM 635 NE2 GLN A 80 -4.946 15.076 -1.993 1.00 0.00 N
637
+ ATOM 636 OE1 GLN A 80 -5.300 17.237 -2.506 1.00 0.00 O
638
+ ATOM 637 N CYS A 81 -5.549 20.748 1.459 1.00 0.00 N
639
+ ATOM 638 CA CYS A 81 -6.443 21.863 1.748 1.00 0.00 C
640
+ ATOM 639 C CYS A 81 -5.916 23.156 1.138 1.00 0.00 C
641
+ ATOM 640 CB CYS A 81 -6.617 22.034 3.257 1.00 0.00 C
642
+ ATOM 641 O CYS A 81 -6.664 23.893 0.493 1.00 0.00 O
643
+ ATOM 642 SG CYS A 81 -7.830 20.910 3.982 1.00 0.00 S
644
+ ATOM 643 N GLN A 82 -4.709 23.385 1.293 1.00 0.00 N
645
+ ATOM 644 CA GLN A 82 -4.068 24.612 0.830 1.00 0.00 C
646
+ ATOM 645 C GLN A 82 -4.049 24.679 -0.695 1.00 0.00 C
647
+ ATOM 646 CB GLN A 82 -2.644 24.714 1.377 1.00 0.00 C
648
+ ATOM 647 O GLN A 82 -4.173 25.760 -1.275 1.00 0.00 O
649
+ ATOM 648 CG GLN A 82 -2.580 25.043 2.863 1.00 0.00 C
650
+ ATOM 649 CD GLN A 82 -1.193 24.850 3.447 1.00 0.00 C
651
+ ATOM 650 NE2 GLN A 82 -0.918 25.528 4.557 1.00 0.00 N
652
+ ATOM 651 OE1 GLN A 82 -0.376 24.098 2.906 1.00 0.00 O
653
+ ATOM 652 N LEU A 83 -3.869 23.514 -1.268 1.00 0.00 N
654
+ ATOM 653 CA LEU A 83 -3.933 23.440 -2.724 1.00 0.00 C
655
+ ATOM 654 C LEU A 83 -5.305 23.872 -3.230 1.00 0.00 C
656
+ ATOM 655 CB LEU A 83 -3.624 22.019 -3.203 1.00 0.00 C
657
+ ATOM 656 O LEU A 83 -5.404 24.677 -4.159 1.00 0.00 O
658
+ ATOM 657 CG LEU A 83 -3.324 21.856 -4.693 1.00 0.00 C
659
+ ATOM 658 CD1 LEU A 83 -1.961 22.451 -5.028 1.00 0.00 C
660
+ ATOM 659 CD2 LEU A 83 -3.384 20.385 -5.093 1.00 0.00 C
661
+ ATOM 660 N GLU A 84 -6.378 23.417 -2.626 1.00 0.00 N
662
+ ATOM 661 CA GLU A 84 -7.747 23.742 -3.017 1.00 0.00 C
663
+ ATOM 662 C GLU A 84 -8.073 25.204 -2.725 1.00 0.00 C
664
+ ATOM 663 CB GLU A 84 -8.743 22.827 -2.297 1.00 0.00 C
665
+ ATOM 664 O GLU A 84 -8.897 25.810 -3.411 1.00 0.00 O
666
+ ATOM 665 CG GLU A 84 -8.588 21.354 -2.647 1.00 0.00 C
667
+ ATOM 666 CD GLU A 84 -8.819 21.059 -4.120 1.00 0.00 C
668
+ ATOM 667 OE1 GLU A 84 -8.139 20.167 -4.675 1.00 0.00 O
669
+ ATOM 668 OE2 GLU A 84 -9.688 21.727 -4.725 1.00 0.00 O
670
+ ATOM 669 N MET A 85 -7.381 25.730 -1.803 1.00 0.00 N
671
+ ATOM 670 CA MET A 85 -7.608 27.120 -1.420 1.00 0.00 C
672
+ ATOM 671 C MET A 85 -6.667 28.053 -2.174 1.00 0.00 C
673
+ ATOM 672 CB MET A 85 -7.424 27.300 0.088 1.00 0.00 C
674
+ ATOM 673 O MET A 85 -6.557 29.234 -1.841 1.00 0.00 O
675
+ ATOM 674 CG MET A 85 -8.456 26.557 0.923 1.00 0.00 C
676
+ ATOM 675 SD MET A 85 -8.121 26.679 2.724 1.00 0.00 S
677
+ ATOM 676 CE MET A 85 -8.614 28.399 3.025 1.00 0.00 C
678
+ ATOM 677 N GLU A 86 -5.885 27.552 -2.997 1.00 0.00 N
679
+ ATOM 678 CA GLU A 86 -4.997 28.251 -3.921 1.00 0.00 C
680
+ ATOM 679 C GLU A 86 -3.831 28.898 -3.181 1.00 0.00 C
681
+ ATOM 680 CB GLU A 86 -5.770 29.308 -4.713 1.00 0.00 C
682
+ ATOM 681 O GLU A 86 -3.251 29.876 -3.659 1.00 0.00 O
683
+ ATOM 682 CG GLU A 86 -6.956 28.752 -5.487 1.00 0.00 C
684
+ ATOM 683 CD GLU A 86 -7.596 29.770 -6.418 1.00 0.00 C
685
+ ATOM 684 OE1 GLU A 86 -8.444 29.379 -7.253 1.00 0.00 O
686
+ ATOM 685 OE2 GLU A 86 -7.247 30.967 -6.311 1.00 0.00 O
687
+ ATOM 686 N SER A 87 -3.555 28.523 -2.051 1.00 0.00 N
688
+ ATOM 687 CA SER A 87 -2.322 28.851 -1.344 1.00 0.00 C
689
+ ATOM 688 C SER A 87 -1.188 27.911 -1.743 1.00 0.00 C
690
+ ATOM 689 CB SER A 87 -2.537 28.787 0.169 1.00 0.00 C
691
+ ATOM 690 O SER A 87 -0.762 27.071 -0.949 1.00 0.00 O
692
+ ATOM 691 OG SER A 87 -3.498 29.745 0.581 1.00 0.00 O
693
+ ATOM 692 N TYR A 88 -0.643 28.087 -2.914 1.00 0.00 N
694
+ ATOM 693 CA TYR A 88 0.180 27.088 -3.587 1.00 0.00 C
695
+ ATOM 694 C TYR A 88 1.538 26.953 -2.909 1.00 0.00 C
696
+ ATOM 695 CB TYR A 88 0.367 27.453 -5.063 1.00 0.00 C
697
+ ATOM 696 O TYR A 88 2.053 25.843 -2.753 1.00 0.00 O
698
+ ATOM 697 CG TYR A 88 -0.927 27.548 -5.834 1.00 0.00 C
699
+ ATOM 698 CD1 TYR A 88 -1.830 26.487 -5.850 1.00 0.00 C
700
+ ATOM 699 CD2 TYR A 88 -1.249 28.697 -6.547 1.00 0.00 C
701
+ ATOM 700 CE1 TYR A 88 -3.024 26.569 -6.561 1.00 0.00 C
702
+ ATOM 701 CE2 TYR A 88 -2.440 28.791 -7.261 1.00 0.00 C
703
+ ATOM 702 OH TYR A 88 -4.499 27.811 -7.965 1.00 0.00 O
704
+ ATOM 703 CZ TYR A 88 -3.319 27.723 -7.261 1.00 0.00 C
705
+ ATOM 704 N ASP A 89 2.078 28.040 -2.469 1.00 0.00 N
706
+ ATOM 705 CA ASP A 89 3.392 27.956 -1.840 1.00 0.00 C
707
+ ATOM 706 C ASP A 89 3.319 27.205 -0.512 1.00 0.00 C
708
+ ATOM 707 CB ASP A 89 3.974 29.354 -1.621 1.00 0.00 C
709
+ ATOM 708 O ASP A 89 4.171 26.364 -0.220 1.00 0.00 O
710
+ ATOM 709 CG ASP A 89 4.442 30.009 -2.908 1.00 0.00 C
711
+ ATOM 710 OD1 ASP A 89 4.851 29.289 -3.845 1.00 0.00 O
712
+ ATOM 711 OD2 ASP A 89 4.406 31.256 -2.986 1.00 0.00 O
713
+ ATOM 712 N GLU A 90 2.327 27.502 0.218 1.00 0.00 N
714
+ ATOM 713 CA GLU A 90 2.119 26.787 1.474 1.00 0.00 C
715
+ ATOM 714 C GLU A 90 1.810 25.314 1.227 1.00 0.00 C
716
+ ATOM 715 CB GLU A 90 0.990 27.435 2.280 1.00 0.00 C
717
+ ATOM 716 O GLU A 90 2.278 24.443 1.964 1.00 0.00 O
718
+ ATOM 717 CG GLU A 90 1.340 28.806 2.839 1.00 0.00 C
719
+ ATOM 718 CD GLU A 90 0.991 29.946 1.895 1.00 0.00 C
720
+ ATOM 719 OE1 GLU A 90 0.841 31.097 2.363 1.00 0.00 O
721
+ ATOM 720 OE2 GLU A 90 0.865 29.685 0.678 1.00 0.00 O
722
+ ATOM 721 N ALA A 91 1.044 25.028 0.208 1.00 0.00 N
723
+ ATOM 722 CA ALA A 91 0.731 23.647 -0.153 1.00 0.00 C
724
+ ATOM 723 C ALA A 91 2.000 22.866 -0.478 1.00 0.00 C
725
+ ATOM 724 CB ALA A 91 -0.229 23.613 -1.339 1.00 0.00 C
726
+ ATOM 725 O ALA A 91 2.205 21.762 0.035 1.00 0.00 O
727
+ ATOM 726 N ILE A 92 2.817 23.444 -1.289 1.00 0.00 N
728
+ ATOM 727 CA ILE A 92 4.064 22.802 -1.693 1.00 0.00 C
729
+ ATOM 728 C ILE A 92 4.929 22.534 -0.464 1.00 0.00 C
730
+ ATOM 729 CB ILE A 92 4.838 23.665 -2.716 1.00 0.00 C
731
+ ATOM 730 O ILE A 92 5.487 21.444 -0.316 1.00 0.00 O
732
+ ATOM 731 CG1 ILE A 92 4.120 23.660 -4.069 1.00 0.00 C
733
+ ATOM 732 CG2 ILE A 92 6.280 23.169 -2.858 1.00 0.00 C
734
+ ATOM 733 CD1 ILE A 92 4.617 24.726 -5.037 1.00 0.00 C
735
+ ATOM 734 N ALA A 93 5.013 23.500 0.413 1.00 0.00 N
736
+ ATOM 735 CA ALA A 93 5.832 23.350 1.613 1.00 0.00 C
737
+ ATOM 736 C ALA A 93 5.339 22.189 2.472 1.00 0.00 C
738
+ ATOM 737 CB ALA A 93 5.832 24.644 2.423 1.00 0.00 C
739
+ ATOM 738 O ALA A 93 6.131 21.350 2.906 1.00 0.00 O
740
+ ATOM 739 N ASN A 94 4.089 22.093 2.706 1.00 0.00 N
741
+ ATOM 740 CA ASN A 94 3.544 21.045 3.562 1.00 0.00 C
742
+ ATOM 741 C ASN A 94 3.580 19.684 2.872 1.00 0.00 C
743
+ ATOM 742 CB ASN A 94 2.115 21.388 3.987 1.00 0.00 C
744
+ ATOM 743 O ASN A 94 3.836 18.664 3.515 1.00 0.00 O
745
+ ATOM 744 CG ASN A 94 2.067 22.252 5.231 1.00 0.00 C
746
+ ATOM 745 ND2 ASN A 94 1.560 23.471 5.089 1.00 0.00 N
747
+ ATOM 746 OD1 ASN A 94 2.482 21.827 6.313 1.00 0.00 O
748
+ ATOM 747 N LEU A 95 3.329 19.602 1.618 1.00 0.00 N
749
+ ATOM 748 CA LEU A 95 3.425 18.348 0.877 1.00 0.00 C
750
+ ATOM 749 C LEU A 95 4.862 17.843 0.845 1.00 0.00 C
751
+ ATOM 750 CB LEU A 95 2.903 18.527 -0.551 1.00 0.00 C
752
+ ATOM 751 O LEU A 95 5.104 16.638 0.951 1.00 0.00 O
753
+ ATOM 752 CG LEU A 95 1.395 18.736 -0.701 1.00 0.00 C
754
+ ATOM 753 CD1 LEU A 95 1.062 19.200 -2.115 1.00 0.00 C
755
+ ATOM 754 CD2 LEU A 95 0.642 17.454 -0.363 1.00 0.00 C
756
+ ATOM 755 N GLN A 96 5.754 18.727 0.745 1.00 0.00 N
757
+ ATOM 756 CA GLN A 96 7.160 18.346 0.819 1.00 0.00 C
758
+ ATOM 757 C GLN A 96 7.510 17.803 2.201 1.00 0.00 C
759
+ ATOM 758 CB GLN A 96 8.058 19.537 0.480 1.00 0.00 C
760
+ ATOM 759 O GLN A 96 8.262 16.834 2.321 1.00 0.00 O
761
+ ATOM 760 CG GLN A 96 8.898 19.336 -0.774 1.00 0.00 C
762
+ ATOM 761 CD GLN A 96 9.118 20.623 -1.545 1.00 0.00 C
763
+ ATOM 762 NE2 GLN A 96 9.982 20.570 -2.553 1.00 0.00 N
764
+ ATOM 763 OE1 GLN A 96 8.517 21.658 -1.239 1.00 0.00 O
765
+ ATOM 764 N ARG A 97 7.033 18.459 3.172 1.00 0.00 N
766
+ ATOM 765 CA ARG A 97 7.257 17.972 4.528 1.00 0.00 C
767
+ ATOM 766 C ARG A 97 6.660 16.582 4.719 1.00 0.00 C
768
+ ATOM 767 CB ARG A 97 6.664 18.942 5.553 1.00 0.00 C
769
+ ATOM 768 O ARG A 97 7.294 15.702 5.303 1.00 0.00 O
770
+ ATOM 769 CG ARG A 97 6.907 18.537 6.998 1.00 0.00 C
771
+ ATOM 770 CD ARG A 97 8.393 18.452 7.317 1.00 0.00 C
772
+ ATOM 771 NE ARG A 97 8.626 18.169 8.730 1.00 0.00 N
773
+ ATOM 772 NH1 ARG A 97 10.767 17.355 8.427 1.00 0.00 N
774
+ ATOM 773 NH2 ARG A 97 9.852 17.436 10.529 1.00 0.00 N
775
+ ATOM 774 CZ ARG A 97 9.748 17.653 9.226 1.00 0.00 C
776
+ ATOM 775 N ALA A 98 5.477 16.374 4.284 1.00 0.00 N
777
+ ATOM 776 CA ALA A 98 4.843 15.060 4.336 1.00 0.00 C
778
+ ATOM 777 C ALA A 98 5.701 14.008 3.638 1.00 0.00 C
779
+ ATOM 778 CB ALA A 98 3.454 15.113 3.705 1.00 0.00 C
780
+ ATOM 779 O ALA A 98 5.865 12.896 4.144 1.00 0.00 O
781
+ ATOM 780 N TYR A 99 6.244 14.329 2.540 1.00 0.00 N
782
+ ATOM 781 CA TYR A 99 7.082 13.416 1.771 1.00 0.00 C
783
+ ATOM 782 C TYR A 99 8.336 13.039 2.550 1.00 0.00 C
784
+ ATOM 783 CB TYR A 99 7.472 14.045 0.430 1.00 0.00 C
785
+ ATOM 784 O TYR A 99 8.686 11.861 2.643 1.00 0.00 O
786
+ ATOM 785 CG TYR A 99 8.254 13.121 -0.470 1.00 0.00 C
787
+ ATOM 786 CD1 TYR A 99 9.609 13.334 -0.711 1.00 0.00 C
788
+ ATOM 787 CD2 TYR A 99 7.640 12.033 -1.083 1.00 0.00 C
789
+ ATOM 788 CE1 TYR A 99 10.335 12.485 -1.541 1.00 0.00 C
790
+ ATOM 789 CE2 TYR A 99 8.356 11.179 -1.914 1.00 0.00 C
791
+ ATOM 790 OH TYR A 99 10.413 10.569 -2.961 1.00 0.00 O
792
+ ATOM 791 CZ TYR A 99 9.700 11.412 -2.138 1.00 0.00 C
793
+ ATOM 792 N SER A 100 8.959 13.997 3.052 1.00 0.00 N
794
+ ATOM 793 CA SER A 100 10.181 13.769 3.817 1.00 0.00 C
795
+ ATOM 794 C SER A 100 9.915 12.893 5.036 1.00 0.00 C
796
+ ATOM 795 CB SER A 100 10.794 15.099 4.258 1.00 0.00 C
797
+ ATOM 796 O SER A 100 10.661 11.949 5.305 1.00 0.00 O
798
+ ATOM 797 OG SER A 100 11.201 15.861 3.135 1.00 0.00 O
799
+ ATOM 798 N LEU A 101 8.873 13.225 5.738 1.00 0.00 N
800
+ ATOM 799 CA LEU A 101 8.518 12.461 6.929 1.00 0.00 C
801
+ ATOM 800 C LEU A 101 8.174 11.020 6.566 1.00 0.00 C
802
+ ATOM 801 CB LEU A 101 7.337 13.113 7.652 1.00 0.00 C
803
+ ATOM 802 O LEU A 101 8.533 10.090 7.292 1.00 0.00 O
804
+ ATOM 803 CG LEU A 101 7.657 14.355 8.486 1.00 0.00 C
805
+ ATOM 804 CD1 LEU A 101 6.370 15.060 8.902 1.00 0.00 C
806
+ ATOM 805 CD2 LEU A 101 8.486 13.980 9.710 1.00 0.00 C
807
+ ATOM 806 N ALA A 102 7.505 10.877 5.497 1.00 0.00 N
808
+ ATOM 807 CA ALA A 102 7.156 9.531 5.051 1.00 0.00 C
809
+ ATOM 808 C ALA A 102 8.407 8.697 4.794 1.00 0.00 C
810
+ ATOM 809 CB ALA A 102 6.294 9.595 3.792 1.00 0.00 C
811
+ ATOM 810 O ALA A 102 8.463 7.521 5.162 1.00 0.00 O
812
+ ATOM 811 N LYS A 103 9.294 9.229 4.197 1.00 0.00 N
813
+ ATOM 812 CA LYS A 103 10.564 8.557 3.937 1.00 0.00 C
814
+ ATOM 813 C LYS A 103 11.287 8.224 5.239 1.00 0.00 C
815
+ ATOM 814 CB LYS A 103 11.458 9.424 3.048 1.00 0.00 C
816
+ ATOM 815 O LYS A 103 11.770 7.105 5.419 1.00 0.00 O
817
+ ATOM 816 CG LYS A 103 12.256 8.638 2.019 1.00 0.00 C
818
+ ATOM 817 CD LYS A 103 13.180 9.544 1.217 1.00 0.00 C
819
+ ATOM 818 CE LYS A 103 14.212 8.741 0.435 1.00 0.00 C
820
+ ATOM 819 NZ LYS A 103 15.127 9.627 -0.346 1.00 0.00 N
821
+ ATOM 820 N GLU A 104 11.364 9.198 6.049 1.00 0.00 N
822
+ ATOM 821 CA GLU A 104 12.036 9.031 7.335 1.00 0.00 C
823
+ ATOM 822 C GLU A 104 11.388 7.921 8.156 1.00 0.00 C
824
+ ATOM 823 CB GLU A 104 12.023 10.344 8.122 1.00 0.00 C
825
+ ATOM 824 O GLU A 104 12.081 7.150 8.823 1.00 0.00 O
826
+ ATOM 825 CG GLU A 104 13.368 10.704 8.739 1.00 0.00 C
827
+ ATOM 826 CD GLU A 104 13.335 11.998 9.535 1.00 0.00 C
828
+ ATOM 827 OE1 GLU A 104 14.365 12.360 10.148 1.00 0.00 O
829
+ ATOM 828 OE2 GLU A 104 12.270 12.657 9.546 1.00 0.00 O
830
+ ATOM 829 N GLN A 105 10.138 7.852 8.101 1.00 0.00 N
831
+ ATOM 830 CA GLN A 105 9.383 6.912 8.923 1.00 0.00 C
832
+ ATOM 831 C GLN A 105 9.110 5.615 8.167 1.00 0.00 C
833
+ ATOM 832 CB GLN A 105 8.065 7.540 9.381 1.00 0.00 C
834
+ ATOM 833 O GLN A 105 8.351 4.765 8.636 1.00 0.00 O
835
+ ATOM 834 CG GLN A 105 8.241 8.745 10.293 1.00 0.00 C
836
+ ATOM 835 CD GLN A 105 6.920 9.362 10.714 1.00 0.00 C
837
+ ATOM 836 NE2 GLN A 105 6.960 10.624 11.128 1.00 0.00 N
838
+ ATOM 837 OE1 GLN A 105 5.873 8.709 10.667 1.00 0.00 O
839
+ ATOM 838 N ARG A 106 9.655 5.537 7.031 1.00 0.00 N
840
+ ATOM 839 CA ARG A 106 9.557 4.353 6.184 1.00 0.00 C
841
+ ATOM 840 C ARG A 106 8.100 3.981 5.927 1.00 0.00 C
842
+ ATOM 841 CB ARG A 106 10.294 3.173 6.820 1.00 0.00 C
843
+ ATOM 842 O ARG A 106 7.725 2.812 6.030 1.00 0.00 O
844
+ ATOM 843 CG ARG A 106 11.773 3.429 7.064 1.00 0.00 C
845
+ ATOM 844 CD ARG A 106 12.481 2.188 7.591 1.00 0.00 C
846
+ ATOM 845 NE ARG A 106 13.912 2.420 7.768 1.00 0.00 N
847
+ ATOM 846 NH1 ARG A 106 14.368 0.294 8.551 1.00 0.00 N
848
+ ATOM 847 NH2 ARG A 106 16.056 1.830 8.342 1.00 0.00 N
849
+ ATOM 848 CZ ARG A 106 14.775 1.514 8.220 1.00 0.00 C
850
+ ATOM 849 N LEU A 107 7.288 4.998 5.792 1.00 0.00 N
851
+ ATOM 850 CA LEU A 107 5.892 4.808 5.410 1.00 0.00 C
852
+ ATOM 851 C LEU A 107 5.735 4.846 3.893 1.00 0.00 C
853
+ ATOM 852 CB LEU A 107 5.010 5.881 6.053 1.00 0.00 C
854
+ ATOM 853 O LEU A 107 6.389 5.643 3.216 1.00 0.00 O
855
+ ATOM 854 CG LEU A 107 4.950 5.882 7.582 1.00 0.00 C
856
+ ATOM 855 CD1 LEU A 107 4.227 7.127 8.083 1.00 0.00 C
857
+ ATOM 856 CD2 LEU A 107 4.265 4.618 8.091 1.00 0.00 C
858
+ ATOM 857 N ASN A 108 4.819 4.000 3.460 1.00 0.00 N
859
+ ATOM 858 CA ASN A 108 4.590 3.937 2.020 1.00 0.00 C
860
+ ATOM 859 C ASN A 108 3.246 4.552 1.640 1.00 0.00 C
861
+ ATOM 860 CB ASN A 108 4.672 2.491 1.526 1.00 0.00 C
862
+ ATOM 861 O ASN A 108 2.193 4.035 2.017 1.00 0.00 O
863
+ ATOM 862 CG ASN A 108 4.705 2.392 0.014 1.00 0.00 C
864
+ ATOM 863 ND2 ASN A 108 4.659 1.169 -0.501 1.00 0.00 N
865
+ ATOM 864 OD1 ASN A 108 4.772 3.406 -0.686 1.00 0.00 O
866
+ ATOM 865 N PHE A 109 3.203 5.622 0.906 1.00 0.00 N
867
+ ATOM 866 CA PHE A 109 2.001 6.291 0.423 1.00 0.00 C
868
+ ATOM 867 C PHE A 109 1.921 6.229 -1.098 1.00 0.00 C
869
+ ATOM 868 CB PHE A 109 1.970 7.749 0.892 1.00 0.00 C
870
+ ATOM 869 O PHE A 109 1.102 6.917 -1.709 1.00 0.00 O
871
+ ATOM 870 CG PHE A 109 1.552 7.915 2.328 1.00 0.00 C
872
+ ATOM 871 CD1 PHE A 109 0.224 8.155 2.657 1.00 0.00 C
873
+ ATOM 872 CD2 PHE A 109 2.490 7.832 3.350 1.00 0.00 C
874
+ ATOM 873 CE1 PHE A 109 -0.165 8.310 3.985 1.00 0.00 C
875
+ ATOM 874 CE2 PHE A 109 2.109 7.987 4.680 1.00 0.00 C
876
+ ATOM 875 CZ PHE A 109 0.781 8.226 4.995 1.00 0.00 C
877
+ ATOM 876 N GLY A 110 2.746 5.370 -1.715 1.00 0.00 N
878
+ ATOM 877 CA GLY A 110 2.768 5.250 -3.164 1.00 0.00 C
879
+ ATOM 878 C GLY A 110 3.067 6.559 -3.869 1.00 0.00 C
880
+ ATOM 879 O GLY A 110 4.023 7.255 -3.517 1.00 0.00 O
881
+ ATOM 880 N ASP A 111 2.208 6.786 -4.912 1.00 0.00 N
882
+ ATOM 881 CA ASP A 111 2.439 7.988 -5.708 1.00 0.00 C
883
+ ATOM 882 C ASP A 111 1.547 9.136 -5.242 1.00 0.00 C
884
+ ATOM 883 CB ASP A 111 2.198 7.703 -7.192 1.00 0.00 C
885
+ ATOM 884 O ASP A 111 1.500 10.191 -5.878 1.00 0.00 O
886
+ ATOM 885 CG ASP A 111 2.833 8.738 -8.105 1.00 0.00 C
887
+ ATOM 886 OD1 ASP A 111 3.967 9.182 -7.826 1.00 0.00 O
888
+ ATOM 887 OD2 ASP A 111 2.192 9.113 -9.111 1.00 0.00 O
889
+ ATOM 888 N ASP A 112 0.919 8.973 -4.156 1.00 0.00 N
890
+ ATOM 889 CA ASP A 112 -0.068 9.960 -3.729 1.00 0.00 C
891
+ ATOM 890 C ASP A 112 0.594 11.299 -3.415 1.00 0.00 C
892
+ ATOM 891 CB ASP A 112 -0.838 9.455 -2.507 1.00 0.00 C
893
+ ATOM 892 O ASP A 112 0.209 12.333 -3.965 1.00 0.00 O
894
+ ATOM 893 CG ASP A 112 -1.819 8.345 -2.840 1.00 0.00 C
895
+ ATOM 894 OD1 ASP A 112 -2.134 8.148 -4.033 1.00 0.00 O
896
+ ATOM 895 OD2 ASP A 112 -2.283 7.663 -1.900 1.00 0.00 O
897
+ ATOM 896 N ILE A 113 1.638 11.261 -2.553 1.00 0.00 N
898
+ ATOM 897 CA ILE A 113 2.282 12.497 -2.121 1.00 0.00 C
899
+ ATOM 898 C ILE A 113 3.071 13.100 -3.280 1.00 0.00 C
900
+ ATOM 899 CB ILE A 113 3.209 12.257 -0.908 1.00 0.00 C
901
+ ATOM 900 O ILE A 113 2.904 14.277 -3.608 1.00 0.00 O
902
+ ATOM 901 CG1 ILE A 113 2.392 11.808 0.308 1.00 0.00 C
903
+ ATOM 902 CG2 ILE A 113 4.016 13.519 -0.588 1.00 0.00 C
904
+ ATOM 903 CD1 ILE A 113 3.235 11.482 1.534 1.00 0.00 C
905
+ ATOM 904 N PRO A 114 3.833 12.341 -3.993 1.00 0.00 N
906
+ ATOM 905 CA PRO A 114 4.527 12.904 -5.154 1.00 0.00 C
907
+ ATOM 906 C PRO A 114 3.566 13.486 -6.189 1.00 0.00 C
908
+ ATOM 907 CB PRO A 114 5.286 11.705 -5.727 1.00 0.00 C
909
+ ATOM 908 O PRO A 114 3.842 14.541 -6.766 1.00 0.00 O
910
+ ATOM 909 CG PRO A 114 5.431 10.760 -4.578 1.00 0.00 C
911
+ ATOM 910 CD PRO A 114 4.241 10.920 -3.677 1.00 0.00 C
912
+ ATOM 911 N SER A 115 2.515 12.833 -6.426 1.00 0.00 N
913
+ ATOM 912 CA SER A 115 1.539 13.335 -7.387 1.00 0.00 C
914
+ ATOM 913 C SER A 115 0.956 14.670 -6.936 1.00 0.00 C
915
+ ATOM 914 CB SER A 115 0.413 12.320 -7.589 1.00 0.00 C
916
+ ATOM 915 O SER A 115 0.801 15.590 -7.742 1.00 0.00 O
917
+ ATOM 916 OG SER A 115 0.859 11.221 -8.364 1.00 0.00 O
918
+ ATOM 917 N ALA A 116 0.612 14.744 -5.704 1.00 0.00 N
919
+ ATOM 918 CA ALA A 116 0.084 15.998 -5.171 1.00 0.00 C
920
+ ATOM 919 C ALA A 116 1.105 17.124 -5.304 1.00 0.00 C
921
+ ATOM 920 CB ALA A 116 -0.326 15.824 -3.711 1.00 0.00 C
922
+ ATOM 921 O ALA A 116 0.745 18.263 -5.609 1.00 0.00 O
923
+ ATOM 922 N LEU A 117 2.359 16.794 -5.074 1.00 0.00 N
924
+ ATOM 923 CA LEU A 117 3.431 17.772 -5.217 1.00 0.00 C
925
+ ATOM 924 C LEU A 117 3.525 18.271 -6.655 1.00 0.00 C
926
+ ATOM 925 CB LEU A 117 4.770 17.169 -4.785 1.00 0.00 C
927
+ ATOM 926 O LEU A 117 3.650 19.474 -6.893 1.00 0.00 O
928
+ ATOM 927 CG LEU A 117 5.265 17.545 -3.388 1.00 0.00 C
929
+ ATOM 928 CD1 LEU A 117 6.092 16.411 -2.794 1.00 0.00 C
930
+ ATOM 929 CD2 LEU A 117 6.077 18.836 -3.437 1.00 0.00 C
931
+ ATOM 930 N ARG A 118 3.447 17.375 -7.532 1.00 0.00 N
932
+ ATOM 931 CA ARG A 118 3.507 17.748 -8.942 1.00 0.00 C
933
+ ATOM 932 C ARG A 118 2.346 18.664 -9.315 1.00 0.00 C
934
+ ATOM 933 CB ARG A 118 3.496 16.501 -9.830 1.00 0.00 C
935
+ ATOM 934 O ARG A 118 2.536 19.663 -10.012 1.00 0.00 O
936
+ ATOM 935 CG ARG A 118 4.872 15.896 -10.058 1.00 0.00 C
937
+ ATOM 936 CD ARG A 118 4.830 14.768 -11.078 1.00 0.00 C
938
+ ATOM 937 NE ARG A 118 4.038 13.639 -10.601 1.00 0.00 N
939
+ ATOM 938 NH1 ARG A 118 5.631 12.042 -11.107 1.00 0.00 N
940
+ ATOM 939 NH2 ARG A 118 3.636 11.420 -10.166 1.00 0.00 N
941
+ ATOM 940 CZ ARG A 118 4.437 12.370 -10.626 1.00 0.00 C
942
+ ATOM 941 N ILE A 119 1.201 18.360 -8.950 1.00 0.00 N
943
+ ATOM 942 CA ILE A 119 0.015 19.155 -9.244 1.00 0.00 C
944
+ ATOM 943 C ILE A 119 0.166 20.549 -8.639 1.00 0.00 C
945
+ ATOM 944 CB ILE A 119 -1.267 18.476 -8.711 1.00 0.00 C
946
+ ATOM 945 O ILE A 119 -0.113 21.553 -9.300 1.00 0.00 O
947
+ ATOM 946 CG1 ILE A 119 -1.588 17.222 -9.533 1.00 0.00 C
948
+ ATOM 947 CG2 ILE A 119 -2.444 19.456 -8.726 1.00 0.00 C
949
+ ATOM 948 CD1 ILE A 119 -2.645 16.325 -8.906 1.00 0.00 C
950
+ ATOM 949 N ALA A 120 0.589 20.564 -7.386 1.00 0.00 N
951
+ ATOM 950 CA ALA A 120 0.761 21.847 -6.709 1.00 0.00 C
952
+ ATOM 951 C ALA A 120 1.751 22.735 -7.457 1.00 0.00 C
953
+ ATOM 952 CB ALA A 120 1.226 21.632 -5.271 1.00 0.00 C
954
+ ATOM 953 O ALA A 120 1.507 23.929 -7.643 1.00 0.00 O
955
+ ATOM 954 N LYS A 121 2.786 22.233 -7.854 1.00 0.00 N
956
+ ATOM 955 CA LYS A 121 3.799 22.996 -8.578 1.00 0.00 C
957
+ ATOM 956 C LYS A 121 3.259 23.491 -9.918 1.00 0.00 C
958
+ ATOM 957 CB LYS A 121 5.053 22.150 -8.799 1.00 0.00 C
959
+ ATOM 958 O LYS A 121 3.503 24.637 -10.306 1.00 0.00 O
960
+ ATOM 959 CG LYS A 121 5.871 21.914 -7.539 1.00 0.00 C
961
+ ATOM 960 CD LYS A 121 7.092 21.048 -7.818 1.00 0.00 C
962
+ ATOM 961 CE LYS A 121 7.939 20.854 -6.568 1.00 0.00 C
963
+ ATOM 962 NZ LYS A 121 9.137 20.002 -6.837 1.00 0.00 N
964
+ ATOM 963 N LYS A 122 2.561 22.684 -10.573 1.00 0.00 N
965
+ ATOM 964 CA LYS A 122 1.976 23.071 -11.854 1.00 0.00 C
966
+ ATOM 965 C LYS A 122 0.984 24.217 -11.682 1.00 0.00 C
967
+ ATOM 966 CB LYS A 122 1.287 21.875 -12.512 1.00 0.00 C
968
+ ATOM 967 O LYS A 122 0.998 25.179 -12.452 1.00 0.00 O
969
+ ATOM 968 CG LYS A 122 0.705 22.176 -13.886 1.00 0.00 C
970
+ ATOM 969 CD LYS A 122 0.033 20.948 -14.489 1.00 0.00 C
971
+ ATOM 970 CE LYS A 122 -0.600 21.263 -15.837 1.00 0.00 C
972
+ ATOM 971 NZ LYS A 122 -1.245 20.058 -16.440 1.00 0.00 N
973
+ ATOM 972 N LYS A 123 0.173 24.101 -10.761 1.00 0.00 N
974
+ ATOM 973 CA LYS A 123 -0.820 25.143 -10.516 1.00 0.00 C
975
+ ATOM 974 C LYS A 123 -0.152 26.456 -10.118 1.00 0.00 C
976
+ ATOM 975 CB LYS A 123 -1.802 24.704 -9.428 1.00 0.00 C
977
+ ATOM 976 O LYS A 123 -0.588 27.532 -10.534 1.00 0.00 O
978
+ ATOM 977 CG LYS A 123 -2.802 23.652 -9.886 1.00 0.00 C
979
+ ATOM 978 CD LYS A 123 -3.877 23.408 -8.835 1.00 0.00 C
980
+ ATOM 979 CE LYS A 123 -5.057 22.637 -9.409 1.00 0.00 C
981
+ ATOM 980 NZ LYS A 123 -6.210 22.599 -8.459 1.00 0.00 N
982
+ ATOM 981 N ARG A 124 0.818 26.314 -9.287 1.00 0.00 N
983
+ ATOM 982 CA ARG A 124 1.576 27.501 -8.904 1.00 0.00 C
984
+ ATOM 983 C ARG A 124 2.147 28.205 -10.130 1.00 0.00 C
985
+ ATOM 984 CB ARG A 124 2.705 27.130 -7.940 1.00 0.00 C
986
+ ATOM 985 O ARG A 124 2.065 29.430 -10.242 1.00 0.00 O
987
+ ATOM 986 CG ARG A 124 3.449 28.328 -7.372 1.00 0.00 C
988
+ ATOM 987 CD ARG A 124 4.951 28.083 -7.312 1.00 0.00 C
989
+ ATOM 988 NE ARG A 124 5.659 29.221 -6.733 1.00 0.00 N
990
+ ATOM 989 NH1 ARG A 124 7.341 29.244 -8.318 1.00 0.00 N
991
+ ATOM 990 NH2 ARG A 124 7.340 30.782 -6.618 1.00 0.00 N
992
+ ATOM 991 CZ ARG A 124 6.779 29.747 -7.225 1.00 0.00 C
993
+ ATOM 992 N TRP A 125 2.690 27.475 -11.003 1.00 0.00 N
994
+ ATOM 993 CA TRP A 125 3.270 28.013 -12.230 1.00 0.00 C
995
+ ATOM 994 C TRP A 125 2.207 28.700 -13.080 1.00 0.00 C
996
+ ATOM 995 CB TRP A 125 3.946 26.900 -13.038 1.00 0.00 C
997
+ ATOM 996 O TRP A 125 2.434 29.791 -13.606 1.00 0.00 O
998
+ ATOM 997 CG TRP A 125 4.634 27.382 -14.280 1.00 0.00 C
999
+ ATOM 998 CD1 TRP A 125 4.136 27.374 -15.553 1.00 0.00 C
1000
+ ATOM 999 CD2 TRP A 125 5.950 27.938 -14.367 1.00 0.00 C
1001
+ ATOM 1000 CE2 TRP A 125 6.184 28.247 -15.725 1.00 0.00 C
1002
+ ATOM 1001 CE3 TRP A 125 6.954 28.207 -13.426 1.00 0.00 C
1003
+ ATOM 1002 NE1 TRP A 125 5.064 27.893 -16.427 1.00 0.00 N
1004
+ ATOM 1003 CH2 TRP A 125 8.349 29.064 -15.225 1.00 0.00 C
1005
+ ATOM 1004 CZ2 TRP A 125 7.384 28.812 -16.165 1.00 0.00 C
1006
+ ATOM 1005 CZ3 TRP A 125 8.146 28.769 -13.867 1.00 0.00 C
1007
+ ATOM 1006 N ASN A 126 1.089 28.137 -13.155 1.00 0.00 N
1008
+ ATOM 1007 CA ASN A 126 0.021 28.658 -14.002 1.00 0.00 C
1009
+ ATOM 1008 C ASN A 126 -0.610 29.911 -13.402 1.00 0.00 C
1010
+ ATOM 1009 CB ASN A 126 -1.046 27.587 -14.240 1.00 0.00 C
1011
+ ATOM 1010 O ASN A 126 -1.315 30.648 -14.093 1.00 0.00 O
1012
+ ATOM 1011 CG ASN A 126 -0.561 26.469 -15.143 1.00 0.00 C
1013
+ ATOM 1012 ND2 ASN A 126 -1.276 25.350 -15.136 1.00 0.00 N
1014
+ ATOM 1013 OD1 ASN A 126 0.447 26.611 -15.839 1.00 0.00 O
1015
+ ATOM 1014 N SER A 127 -0.361 30.078 -12.222 1.00 0.00 N
1016
+ ATOM 1015 CA SER A 127 -0.960 31.230 -11.555 1.00 0.00 C
1017
+ ATOM 1016 C SER A 127 -0.052 32.452 -11.641 1.00 0.00 C
1018
+ ATOM 1017 CB SER A 127 -1.255 30.907 -10.090 1.00 0.00 C
1019
+ ATOM 1018 O SER A 127 -0.455 33.559 -11.278 1.00 0.00 O
1020
+ ATOM 1019 OG SER A 127 -0.053 30.750 -9.355 1.00 0.00 O
1021
+ ATOM 1020 N ILE A 128 1.178 32.266 -11.979 1.00 0.00 N
1022
+ ATOM 1021 CA ILE A 128 2.111 33.377 -12.140 1.00 0.00 C
1023
+ ATOM 1022 C ILE A 128 1.880 34.053 -13.490 1.00 0.00 C
1024
+ ATOM 1023 CB ILE A 128 3.577 32.905 -12.021 1.00 0.00 C
1025
+ ATOM 1024 O ILE A 128 1.921 35.281 -13.591 1.00 0.00 O
1026
+ ATOM 1025 CG1 ILE A 128 3.859 32.390 -10.604 1.00 0.00 C
1027
+ ATOM 1026 CG2 ILE A 128 4.541 34.034 -12.396 1.00 0.00 C
1028
+ ATOM 1027 CD1 ILE A 128 5.196 31.678 -10.459 1.00 0.00 C
1029
+ ATOM 1028 OXT ILE A 128 1.744 32.961 -13.962 1.00 0.00 O
1030
+ TER 1029 ILE A 128
1031
+ END
6nsv/6nsv_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1031 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N SER A 1 -22.365 3.807 26.610 1.00 0.00 N
3
+ ATOM 2 CA SER A 1 -21.886 4.740 25.595 1.00 0.00 C
4
+ ATOM 3 C SER A 1 -20.580 4.258 24.974 1.00 0.00 C
5
+ ATOM 4 CB SER A 1 -21.693 6.133 26.196 1.00 0.00 C
6
+ ATOM 5 O SER A 1 -19.684 3.794 25.683 1.00 0.00 O
7
+ ATOM 6 OG SER A 1 -21.141 7.020 25.238 1.00 0.00 O
8
+ ATOM 7 N PRO A 2 -20.542 4.295 23.524 1.00 0.00 N
9
+ ATOM 8 CA PRO A 2 -19.338 3.791 22.858 1.00 0.00 C
10
+ ATOM 9 C PRO A 2 -18.077 4.548 23.267 1.00 0.00 C
11
+ ATOM 10 CB PRO A 2 -19.644 4.001 21.372 1.00 0.00 C
12
+ ATOM 11 O PRO A 2 -18.140 5.743 23.567 1.00 0.00 O
13
+ ATOM 12 CG PRO A 2 -20.630 5.123 21.339 1.00 0.00 C
14
+ ATOM 13 CD PRO A 2 -21.459 5.067 22.590 1.00 0.00 C
15
+ ATOM 14 N SER A 3 -17.010 3.894 23.470 1.00 0.00 N
16
+ ATOM 15 CA SER A 3 -15.691 4.464 23.724 1.00 0.00 C
17
+ ATOM 16 C SER A 3 -15.200 5.275 22.530 1.00 0.00 C
18
+ ATOM 17 CB SER A 3 -14.683 3.361 24.051 1.00 0.00 C
19
+ ATOM 18 O SER A 3 -15.762 5.182 21.437 1.00 0.00 O
20
+ ATOM 19 OG SER A 3 -14.374 2.603 22.893 1.00 0.00 O
21
+ ATOM 20 N ALA A 4 -14.212 6.168 22.769 1.00 0.00 N
22
+ ATOM 21 CA ALA A 4 -13.612 6.935 21.681 1.00 0.00 C
23
+ ATOM 22 C ALA A 4 -13.111 6.015 20.572 1.00 0.00 C
24
+ ATOM 23 CB ALA A 4 -12.469 7.800 22.208 1.00 0.00 C
25
+ ATOM 24 O ALA A 4 -13.283 6.310 19.387 1.00 0.00 O
26
+ ATOM 25 N GLN A 5 -12.490 4.856 20.906 1.00 0.00 N
27
+ ATOM 26 CA GLN A 5 -11.989 3.894 19.929 1.00 0.00 C
28
+ ATOM 27 C GLN A 5 -13.133 3.266 19.138 1.00 0.00 C
29
+ ATOM 28 CB GLN A 5 -11.169 2.803 20.621 1.00 0.00 C
30
+ ATOM 29 O GLN A 5 -13.024 3.073 17.925 1.00 0.00 O
31
+ ATOM 30 CG GLN A 5 -10.560 1.790 19.662 1.00 0.00 C
32
+ ATOM 31 CD GLN A 5 -9.599 2.421 18.673 1.00 0.00 C
33
+ ATOM 32 NE2 GLN A 5 -9.385 1.753 17.544 1.00 0.00 N
34
+ ATOM 33 OE1 GLN A 5 -9.054 3.501 18.921 1.00 0.00 O
35
+ ATOM 34 N GLU A 6 -14.185 2.938 19.818 1.00 0.00 N
36
+ ATOM 35 CA GLU A 6 -15.345 2.378 19.133 1.00 0.00 C
37
+ ATOM 36 C GLU A 6 -15.957 3.389 18.167 1.00 0.00 C
38
+ ATOM 37 CB GLU A 6 -16.397 1.916 20.146 1.00 0.00 C
39
+ ATOM 38 O GLU A 6 -16.384 3.026 17.069 1.00 0.00 O
40
+ ATOM 39 CG GLU A 6 -16.021 0.640 20.885 1.00 0.00 C
41
+ ATOM 40 CD GLU A 6 -16.917 0.352 22.078 1.00 0.00 C
42
+ ATOM 41 OE1 GLU A 6 -17.559 1.294 22.598 1.00 0.00 O
43
+ ATOM 42 OE2 GLU A 6 -16.979 -0.825 22.499 1.00 0.00 O
44
+ ATOM 43 N LEU A 7 -16.079 4.675 18.609 1.00 0.00 N
45
+ ATOM 44 CA LEU A 7 -16.581 5.743 17.751 1.00 0.00 C
46
+ ATOM 45 C LEU A 7 -15.686 5.924 16.529 1.00 0.00 C
47
+ ATOM 46 CB LEU A 7 -16.673 7.057 18.530 1.00 0.00 C
48
+ ATOM 47 O LEU A 7 -16.180 6.133 15.419 1.00 0.00 O
49
+ ATOM 48 CG LEU A 7 -17.790 7.150 19.571 1.00 0.00 C
50
+ ATOM 49 CD1 LEU A 7 -17.544 8.328 20.508 1.00 0.00 C
51
+ ATOM 50 CD2 LEU A 7 -19.148 7.278 18.889 1.00 0.00 C
52
+ ATOM 51 N LYS A 8 -14.360 5.826 16.727 1.00 0.00 N
53
+ ATOM 52 CA LYS A 8 -13.427 5.905 15.606 1.00 0.00 C
54
+ ATOM 53 C LYS A 8 -13.668 4.774 14.611 1.00 0.00 C
55
+ ATOM 54 CB LYS A 8 -11.982 5.865 16.106 1.00 0.00 C
56
+ ATOM 55 O LYS A 8 -13.714 5.004 13.401 1.00 0.00 O
57
+ ATOM 56 CG LYS A 8 -10.941 5.979 15.001 1.00 0.00 C
58
+ ATOM 57 CD LYS A 8 -9.588 5.447 15.451 1.00 0.00 C
59
+ ATOM 58 CE LYS A 8 -9.577 3.926 15.514 1.00 0.00 C
60
+ ATOM 59 NZ LYS A 8 -8.190 3.387 15.644 1.00 0.00 N
61
+ ATOM 60 N GLU A 9 -13.842 3.572 15.049 1.00 0.00 N
62
+ ATOM 61 CA GLU A 9 -14.070 2.427 14.172 1.00 0.00 C
63
+ ATOM 62 C GLU A 9 -15.385 2.568 13.410 1.00 0.00 C
64
+ ATOM 63 CB GLU A 9 -14.066 1.124 14.977 1.00 0.00 C
65
+ ATOM 64 O GLU A 9 -15.466 2.220 12.231 1.00 0.00 O
66
+ ATOM 65 CG GLU A 9 -12.691 0.724 15.490 1.00 0.00 C
67
+ ATOM 66 CD GLU A 9 -12.732 -0.429 16.481 1.00 0.00 C
68
+ ATOM 67 OE1 GLU A 9 -13.832 -0.971 16.735 1.00 0.00 O
69
+ ATOM 68 OE2 GLU A 9 -11.657 -0.791 17.008 1.00 0.00 O
70
+ ATOM 69 N GLN A 10 -16.411 2.992 14.139 1.00 0.00 N
71
+ ATOM 70 CA GLN A 10 -17.666 3.279 13.452 1.00 0.00 C
72
+ ATOM 71 C GLN A 10 -17.469 4.328 12.360 1.00 0.00 C
73
+ ATOM 72 CB GLN A 10 -18.728 3.750 14.446 1.00 0.00 C
74
+ ATOM 73 O GLN A 10 -17.975 4.175 11.247 1.00 0.00 O
75
+ ATOM 74 CG GLN A 10 -20.104 3.955 13.827 1.00 0.00 C
76
+ ATOM 75 CD GLN A 10 -21.168 4.285 14.855 1.00 0.00 C
77
+ ATOM 76 NE2 GLN A 10 -22.407 4.437 14.400 1.00 0.00 N
78
+ ATOM 77 OE1 GLN A 10 -20.880 4.402 16.052 1.00 0.00 O
79
+ ATOM 78 N GLY A 11 -16.813 5.441 12.683 1.00 0.00 N
80
+ ATOM 79 CA GLY A 11 -16.488 6.448 11.686 1.00 0.00 C
81
+ ATOM 80 C GLY A 11 -15.755 5.883 10.483 1.00 0.00 C
82
+ ATOM 81 O GLY A 11 -16.041 6.257 9.344 1.00 0.00 O
83
+ ATOM 82 N ASN A 12 -14.800 4.985 10.710 1.00 0.00 N
84
+ ATOM 83 CA ASN A 12 -14.039 4.367 9.629 1.00 0.00 C
85
+ ATOM 84 C ASN A 12 -14.941 3.563 8.697 1.00 0.00 C
86
+ ATOM 85 CB ASN A 12 -12.931 3.476 10.195 1.00 0.00 C
87
+ ATOM 86 O ASN A 12 -14.778 3.610 7.476 1.00 0.00 O
88
+ ATOM 87 CG ASN A 12 -11.810 4.273 10.834 1.00 0.00 C
89
+ ATOM 88 ND2 ASN A 12 -10.935 3.588 11.558 1.00 0.00 N
90
+ ATOM 89 OD1 ASN A 12 -11.734 5.495 10.677 1.00 0.00 O
91
+ ATOM 90 N ARG A 13 -15.843 2.803 9.252 1.00 0.00 N
92
+ ATOM 91 CA ARG A 13 -16.774 2.041 8.425 1.00 0.00 C
93
+ ATOM 92 C ARG A 13 -17.640 2.968 7.578 1.00 0.00 C
94
+ ATOM 93 CB ARG A 13 -17.659 1.148 9.297 1.00 0.00 C
95
+ ATOM 94 O ARG A 13 -17.869 2.705 6.396 1.00 0.00 O
96
+ ATOM 95 CG ARG A 13 -16.921 -0.018 9.934 1.00 0.00 C
97
+ ATOM 96 CD ARG A 13 -17.882 -1.072 10.466 1.00 0.00 C
98
+ ATOM 97 NE ARG A 13 -18.713 -0.547 11.546 1.00 0.00 N
99
+ ATOM 98 NH1 ARG A 13 -17.243 -1.123 13.233 1.00 0.00 N
100
+ ATOM 99 NH2 ARG A 13 -19.220 -0.076 13.736 1.00 0.00 N
101
+ ATOM 100 CZ ARG A 13 -18.390 -0.583 12.836 1.00 0.00 C
102
+ ATOM 101 N LEU A 14 -18.104 4.056 8.171 1.00 0.00 N
103
+ ATOM 102 CA LEU A 14 -18.927 5.026 7.456 1.00 0.00 C
104
+ ATOM 103 C LEU A 14 -18.124 5.718 6.360 1.00 0.00 C
105
+ ATOM 104 CB LEU A 14 -19.492 6.068 8.426 1.00 0.00 C
106
+ ATOM 105 O LEU A 14 -18.649 5.989 5.278 1.00 0.00 O
107
+ ATOM 106 CG LEU A 14 -20.576 5.579 9.389 1.00 0.00 C
108
+ ATOM 107 CD1 LEU A 14 -20.812 6.611 10.488 1.00 0.00 C
109
+ ATOM 108 CD2 LEU A 14 -21.869 5.289 8.636 1.00 0.00 C
110
+ ATOM 109 N PHE A 15 -16.838 5.976 6.644 1.00 0.00 N
111
+ ATOM 110 CA PHE A 15 -15.980 6.621 5.656 1.00 0.00 C
112
+ ATOM 111 C PHE A 15 -15.819 5.743 4.421 1.00 0.00 C
113
+ ATOM 112 CB PHE A 15 -14.607 6.935 6.259 1.00 0.00 C
114
+ ATOM 113 O PHE A 15 -15.912 6.228 3.292 1.00 0.00 O
115
+ ATOM 114 CG PHE A 15 -13.709 7.725 5.346 1.00 0.00 C
116
+ ATOM 115 CD1 PHE A 15 -13.728 9.115 5.361 1.00 0.00 C
117
+ ATOM 116 CD2 PHE A 15 -12.846 7.078 4.472 1.00 0.00 C
118
+ ATOM 117 CE1 PHE A 15 -12.897 9.848 4.517 1.00 0.00 C
119
+ ATOM 118 CE2 PHE A 15 -12.014 7.805 3.624 1.00 0.00 C
120
+ ATOM 119 CZ PHE A 15 -12.041 9.189 3.649 1.00 0.00 C
121
+ ATOM 120 N VAL A 16 -15.510 4.479 4.616 1.00 0.00 N
122
+ ATOM 121 CA VAL A 16 -15.361 3.537 3.512 1.00 0.00 C
123
+ ATOM 122 C VAL A 16 -16.658 3.477 2.707 1.00 0.00 C
124
+ ATOM 123 CB VAL A 16 -14.981 2.127 4.015 1.00 0.00 C
125
+ ATOM 124 O VAL A 16 -16.630 3.339 1.482 1.00 0.00 O
126
+ ATOM 125 CG1 VAL A 16 -15.086 1.104 2.886 1.00 0.00 C
127
+ ATOM 126 CG2 VAL A 16 -13.572 2.134 4.605 1.00 0.00 C
128
+ ATOM 127 N GLY A 17 -17.797 3.651 3.410 1.00 0.00 N
129
+ ATOM 128 CA GLY A 17 -19.090 3.661 2.744 1.00 0.00 C
130
+ ATOM 129 C GLY A 17 -19.424 4.999 2.112 1.00 0.00 C
131
+ ATOM 130 O GLY A 17 -20.552 5.215 1.662 1.00 0.00 O
132
+ ATOM 131 N ARG A 18 -18.538 5.974 2.117 1.00 0.00 N
133
+ ATOM 132 CA ARG A 18 -18.620 7.306 1.526 1.00 0.00 C
134
+ ATOM 133 C ARG A 18 -19.707 8.137 2.200 1.00 0.00 C
135
+ ATOM 134 CB ARG A 18 -18.890 7.212 0.023 1.00 0.00 C
136
+ ATOM 135 O ARG A 18 -20.270 9.046 1.588 1.00 0.00 O
137
+ ATOM 136 CG ARG A 18 -17.798 6.494 -0.754 1.00 0.00 C
138
+ ATOM 137 CD ARG A 18 -18.053 6.538 -2.254 1.00 0.00 C
139
+ ATOM 138 NE ARG A 18 -16.986 5.877 -3.001 1.00 0.00 N
140
+ ATOM 139 NH1 ARG A 18 -17.801 6.459 -5.083 1.00 0.00 N
141
+ ATOM 140 NH2 ARG A 18 -15.879 5.223 -4.905 1.00 0.00 N
142
+ ATOM 141 CZ ARG A 18 -16.891 5.855 -4.328 1.00 0.00 C
143
+ ATOM 142 N LYS A 19 -20.059 7.711 3.394 1.00 0.00 N
144
+ ATOM 143 CA LYS A 19 -20.930 8.520 4.242 1.00 0.00 C
145
+ ATOM 144 C LYS A 19 -20.119 9.498 5.086 1.00 0.00 C
146
+ ATOM 145 CB LYS A 19 -21.779 7.626 5.147 1.00 0.00 C
147
+ ATOM 146 O LYS A 19 -19.998 9.327 6.302 1.00 0.00 O
148
+ ATOM 147 CG LYS A 19 -22.707 6.685 4.393 1.00 0.00 C
149
+ ATOM 148 CD LYS A 19 -23.566 5.864 5.346 1.00 0.00 C
150
+ ATOM 149 CE LYS A 19 -24.541 4.970 4.592 1.00 0.00 C
151
+ ATOM 150 NZ LYS A 19 -25.403 4.182 5.523 1.00 0.00 N
152
+ ATOM 151 N TYR A 20 -19.562 10.519 4.431 1.00 0.00 N
153
+ ATOM 152 CA TYR A 20 -18.539 11.389 4.999 1.00 0.00 C
154
+ ATOM 153 C TYR A 20 -19.115 12.250 6.117 1.00 0.00 C
155
+ ATOM 154 CB TYR A 20 -17.929 12.282 3.915 1.00 0.00 C
156
+ ATOM 155 O TYR A 20 -18.494 12.408 7.171 1.00 0.00 O
157
+ ATOM 156 CG TYR A 20 -17.299 11.512 2.778 1.00 0.00 C
158
+ ATOM 157 CD1 TYR A 20 -16.319 10.552 3.020 1.00 0.00 C
159
+ ATOM 158 CD2 TYR A 20 -17.683 11.743 1.462 1.00 0.00 C
160
+ ATOM 159 CE1 TYR A 20 -15.735 9.843 1.976 1.00 0.00 C
161
+ ATOM 160 CE2 TYR A 20 -17.106 11.040 0.410 1.00 0.00 C
162
+ ATOM 161 OH TYR A 20 -15.560 9.392 -0.360 1.00 0.00 O
163
+ ATOM 162 CZ TYR A 20 -16.134 10.092 0.677 1.00 0.00 C
164
+ ATOM 163 N PRO A 21 -20.384 12.846 5.991 1.00 0.00 N
165
+ ATOM 164 CA PRO A 21 -20.903 13.632 7.113 1.00 0.00 C
166
+ ATOM 165 C PRO A 21 -21.110 12.795 8.374 1.00 0.00 C
167
+ ATOM 166 CB PRO A 21 -22.238 14.162 6.583 1.00 0.00 C
168
+ ATOM 167 O PRO A 21 -20.777 13.241 9.476 1.00 0.00 O
169
+ ATOM 168 CG PRO A 21 -22.075 14.196 5.099 1.00 0.00 C
170
+ ATOM 169 CD PRO A 21 -21.224 13.029 4.685 1.00 0.00 C
171
+ ATOM 170 N GLU A 22 -21.639 11.622 8.201 1.00 0.00 N
172
+ ATOM 171 CA GLU A 22 -21.852 10.736 9.342 1.00 0.00 C
173
+ ATOM 172 C GLU A 22 -20.525 10.297 9.954 1.00 0.00 C
174
+ ATOM 173 CB GLU A 22 -22.671 9.511 8.926 1.00 0.00 C
175
+ ATOM 174 O GLU A 22 -20.396 10.221 11.179 1.00 0.00 O
176
+ ATOM 175 CG GLU A 22 -24.097 9.838 8.507 1.00 0.00 C
177
+ ATOM 176 CD GLU A 22 -24.225 10.174 7.030 1.00 0.00 C
178
+ ATOM 177 OE1 GLU A 22 -23.198 10.488 6.386 1.00 0.00 O
179
+ ATOM 178 OE2 GLU A 22 -25.363 10.122 6.512 1.00 0.00 O
180
+ ATOM 179 N ALA A 23 -19.567 9.995 9.107 1.00 0.00 N
181
+ ATOM 180 CA ALA A 23 -18.238 9.642 9.599 1.00 0.00 C
182
+ ATOM 181 C ALA A 23 -17.630 10.786 10.407 1.00 0.00 C
183
+ ATOM 182 CB ALA A 23 -17.321 9.271 8.435 1.00 0.00 C
184
+ ATOM 183 O ALA A 23 -17.090 10.568 11.494 1.00 0.00 O
185
+ ATOM 184 N ALA A 24 -17.731 12.050 9.929 1.00 0.00 N
186
+ ATOM 185 CA ALA A 24 -17.209 13.223 10.625 1.00 0.00 C
187
+ ATOM 186 C ALA A 24 -17.859 13.382 11.996 1.00 0.00 C
188
+ ATOM 187 CB ALA A 24 -17.430 14.480 9.787 1.00 0.00 C
189
+ ATOM 188 O ALA A 24 -17.194 13.754 12.966 1.00 0.00 O
190
+ ATOM 189 N ALA A 25 -19.125 13.072 12.064 1.00 0.00 N
191
+ ATOM 190 CA ALA A 25 -19.832 13.162 13.339 1.00 0.00 C
192
+ ATOM 191 C ALA A 25 -19.292 12.143 14.339 1.00 0.00 C
193
+ ATOM 192 CB ALA A 25 -21.331 12.955 13.132 1.00 0.00 C
194
+ ATOM 193 O ALA A 25 -19.081 12.466 15.511 1.00 0.00 O
195
+ ATOM 194 N CYS A 26 -19.046 10.927 13.880 1.00 0.00 N
196
+ ATOM 195 CA CYS A 26 -18.487 9.899 14.751 1.00 0.00 C
197
+ ATOM 196 C CYS A 26 -17.107 10.302 15.256 1.00 0.00 C
198
+ ATOM 197 CB CYS A 26 -18.401 8.562 14.016 1.00 0.00 C
199
+ ATOM 198 O CYS A 26 -16.811 10.164 16.445 1.00 0.00 O
200
+ ATOM 199 SG CYS A 26 -19.994 7.734 13.822 1.00 0.00 S
201
+ ATOM 200 N TYR A 27 -16.217 10.815 14.355 1.00 0.00 N
202
+ ATOM 201 CA TYR A 27 -14.894 11.281 14.755 1.00 0.00 C
203
+ ATOM 202 C TYR A 27 -14.998 12.449 15.727 1.00 0.00 C
204
+ ATOM 203 CB TYR A 27 -14.076 11.696 13.527 1.00 0.00 C
205
+ ATOM 204 O TYR A 27 -14.215 12.549 16.675 1.00 0.00 O
206
+ ATOM 205 CG TYR A 27 -13.706 10.542 12.628 1.00 0.00 C
207
+ ATOM 206 CD1 TYR A 27 -13.134 9.382 13.149 1.00 0.00 C
208
+ ATOM 207 CD2 TYR A 27 -13.923 10.608 11.256 1.00 0.00 C
209
+ ATOM 208 CE1 TYR A 27 -12.789 8.318 12.324 1.00 0.00 C
210
+ ATOM 209 CE2 TYR A 27 -13.581 9.550 10.421 1.00 0.00 C
211
+ ATOM 210 OH TYR A 27 -12.676 7.358 10.141 1.00 0.00 O
212
+ ATOM 211 CZ TYR A 27 -13.016 8.410 10.964 1.00 0.00 C
213
+ ATOM 212 N GLY A 28 -16.006 13.384 15.517 1.00 0.00 N
214
+ ATOM 213 CA GLY A 28 -16.255 14.466 16.456 1.00 0.00 C
215
+ ATOM 214 C GLY A 28 -16.576 13.980 17.856 1.00 0.00 C
216
+ ATOM 215 O GLY A 28 -16.078 14.531 18.841 1.00 0.00 O
217
+ ATOM 216 N ARG A 29 -17.401 12.931 17.895 1.00 0.00 N
218
+ ATOM 217 CA ARG A 29 -17.745 12.358 19.192 1.00 0.00 C
219
+ ATOM 218 C ARG A 29 -16.532 11.693 19.835 1.00 0.00 C
220
+ ATOM 219 CB ARG A 29 -18.882 11.346 19.049 1.00 0.00 C
221
+ ATOM 220 O ARG A 29 -16.338 11.785 21.049 1.00 0.00 O
222
+ ATOM 221 CG ARG A 29 -20.218 11.969 18.675 1.00 0.00 C
223
+ ATOM 222 CD ARG A 29 -21.274 10.911 18.387 1.00 0.00 C
224
+ ATOM 223 NE ARG A 29 -21.594 10.130 19.580 1.00 0.00 N
225
+ ATOM 224 NH1 ARG A 29 -22.484 8.340 18.421 1.00 0.00 N
226
+ ATOM 225 NH2 ARG A 29 -22.409 8.305 20.712 1.00 0.00 N
227
+ ATOM 226 CZ ARG A 29 -22.162 8.926 19.568 1.00 0.00 C
228
+ ATOM 227 N ALA A 30 -15.722 11.029 19.061 1.00 0.00 N
229
+ ATOM 228 CA ALA A 30 -14.476 10.454 19.561 1.00 0.00 C
230
+ ATOM 229 C ALA A 30 -13.562 11.535 20.131 1.00 0.00 C
231
+ ATOM 230 CB ALA A 30 -13.761 9.688 18.452 1.00 0.00 C
232
+ ATOM 231 O ALA A 30 -12.955 11.349 21.189 1.00 0.00 O
233
+ ATOM 232 N ILE A 31 -13.455 12.670 19.493 1.00 0.00 N
234
+ ATOM 233 CA ILE A 31 -12.641 13.807 19.910 1.00 0.00 C
235
+ ATOM 234 C ILE A 31 -13.162 14.358 21.235 1.00 0.00 C
236
+ ATOM 235 CB ILE A 31 -12.629 14.918 18.836 1.00 0.00 C
237
+ ATOM 236 O ILE A 31 -12.379 14.685 22.130 1.00 0.00 O
238
+ ATOM 237 CG1 ILE A 31 -11.795 14.482 17.625 1.00 0.00 C
239
+ ATOM 238 CG2 ILE A 31 -12.100 16.231 19.422 1.00 0.00 C
240
+ ATOM 239 CD1 ILE A 31 -12.023 15.327 16.380 1.00 0.00 C
241
+ ATOM 240 N THR A 32 -14.470 14.416 21.381 1.00 0.00 N
242
+ ATOM 241 CA THR A 32 -15.061 14.878 22.631 1.00 0.00 C
243
+ ATOM 242 C THR A 32 -14.665 13.964 23.787 1.00 0.00 C
244
+ ATOM 243 CB THR A 32 -16.596 14.947 22.531 1.00 0.00 C
245
+ ATOM 244 O THR A 32 -14.376 14.436 24.889 1.00 0.00 O
246
+ ATOM 245 CG2 THR A 32 -17.213 15.402 23.850 1.00 0.00 C
247
+ ATOM 246 OG1 THR A 32 -16.960 15.875 21.502 1.00 0.00 O
248
+ ATOM 247 N ARG A 33 -14.553 12.717 23.571 1.00 0.00 N
249
+ ATOM 248 CA ARG A 33 -14.222 11.754 24.615 1.00 0.00 C
250
+ ATOM 249 C ARG A 33 -12.726 11.761 24.914 1.00 0.00 C
251
+ ATOM 250 CB ARG A 33 -14.667 10.347 24.211 1.00 0.00 C
252
+ ATOM 251 O ARG A 33 -12.316 11.596 26.064 1.00 0.00 O
253
+ ATOM 252 CG ARG A 33 -16.176 10.159 24.195 1.00 0.00 C
254
+ ATOM 253 CD ARG A 33 -16.562 8.690 24.093 1.00 0.00 C
255
+ ATOM 254 NE ARG A 33 -18.010 8.509 24.131 1.00 0.00 N
256
+ ATOM 255 NH1 ARG A 33 -17.991 6.469 23.047 1.00 0.00 N
257
+ ATOM 256 NH2 ARG A 33 -19.976 7.395 23.722 1.00 0.00 N
258
+ ATOM 257 CZ ARG A 33 -18.656 7.458 23.633 1.00 0.00 C
259
+ ATOM 258 N ASN A 34 -11.993 11.824 23.835 1.00 0.00 N
260
+ ATOM 259 CA ASN A 34 -10.539 11.826 23.948 1.00 0.00 C
261
+ ATOM 260 C ASN A 34 -9.899 12.779 22.943 1.00 0.00 C
262
+ ATOM 261 CB ASN A 34 -9.985 10.411 23.763 1.00 0.00 C
263
+ ATOM 262 O ASN A 34 -9.543 12.374 21.834 1.00 0.00 O
264
+ ATOM 263 CG ASN A 34 -8.502 10.319 24.068 1.00 0.00 C
265
+ ATOM 264 ND2 ASN A 34 -7.965 9.105 24.043 1.00 0.00 N
266
+ ATOM 265 OD1 ASN A 34 -7.846 11.332 24.326 1.00 0.00 O
267
+ ATOM 266 N PRO A 35 -9.729 14.019 23.340 1.00 0.00 N
268
+ ATOM 267 CA PRO A 35 -9.294 15.036 22.378 1.00 0.00 C
269
+ ATOM 268 C PRO A 35 -7.794 14.982 22.101 1.00 0.00 C
270
+ ATOM 269 CB PRO A 35 -9.678 16.352 23.060 1.00 0.00 C
271
+ ATOM 270 O PRO A 35 -7.277 15.789 21.323 1.00 0.00 O
272
+ ATOM 271 CG PRO A 35 -9.777 16.015 24.513 1.00 0.00 C
273
+ ATOM 272 CD PRO A 35 -10.261 14.599 24.642 1.00 0.00 C
274
+ ATOM 273 N LEU A 36 -6.996 14.057 22.726 1.00 0.00 N
275
+ ATOM 274 CA LEU A 36 -5.539 14.088 22.642 1.00 0.00 C
276
+ ATOM 275 C LEU A 36 -5.033 13.084 21.612 1.00 0.00 C
277
+ ATOM 276 CB LEU A 36 -4.917 13.793 24.009 1.00 0.00 C
278
+ ATOM 277 O LEU A 36 -3.837 12.788 21.564 1.00 0.00 O
279
+ ATOM 278 CG LEU A 36 -5.178 14.823 25.109 1.00 0.00 C
280
+ ATOM 279 CD1 LEU A 36 -4.491 14.401 26.404 1.00 0.00 C
281
+ ATOM 280 CD2 LEU A 36 -4.704 16.205 24.672 1.00 0.00 C
282
+ ATOM 281 N VAL A 37 -5.897 12.611 20.773 1.00 0.00 N
283
+ ATOM 282 CA VAL A 37 -5.514 11.629 19.763 1.00 0.00 C
284
+ ATOM 283 C VAL A 37 -5.551 12.271 18.378 1.00 0.00 C
285
+ ATOM 284 CB VAL A 37 -6.434 10.389 19.800 1.00 0.00 C
286
+ ATOM 285 O VAL A 37 -6.627 12.561 17.850 1.00 0.00 O
287
+ ATOM 286 CG1 VAL A 37 -6.023 9.380 18.729 1.00 0.00 C
288
+ ATOM 287 CG2 VAL A 37 -6.403 9.744 21.185 1.00 0.00 C
289
+ ATOM 288 N ALA A 38 -4.436 12.452 17.754 1.00 0.00 N
290
+ ATOM 289 CA ALA A 38 -4.279 13.170 16.492 1.00 0.00 C
291
+ ATOM 290 C ALA A 38 -5.046 12.478 15.368 1.00 0.00 C
292
+ ATOM 291 CB ALA A 38 -2.801 13.288 16.128 1.00 0.00 C
293
+ ATOM 292 O ALA A 38 -5.619 13.141 14.501 1.00 0.00 O
294
+ ATOM 293 N VAL A 39 -5.149 11.163 15.349 1.00 0.00 N
295
+ ATOM 294 CA VAL A 39 -5.729 10.418 14.236 1.00 0.00 C
296
+ ATOM 295 C VAL A 39 -7.219 10.733 14.122 1.00 0.00 C
297
+ ATOM 296 CB VAL A 39 -5.518 8.896 14.402 1.00 0.00 C
298
+ ATOM 297 O VAL A 39 -7.784 10.703 13.027 1.00 0.00 O
299
+ ATOM 298 CG1 VAL A 39 -6.310 8.367 15.596 1.00 0.00 C
300
+ ATOM 299 CG2 VAL A 39 -5.916 8.161 13.124 1.00 0.00 C
301
+ ATOM 300 N TYR A 40 -7.883 11.107 15.245 1.00 0.00 N
302
+ ATOM 301 CA TYR A 40 -9.290 11.480 15.163 1.00 0.00 C
303
+ ATOM 302 C TYR A 40 -9.475 12.725 14.301 1.00 0.00 C
304
+ ATOM 303 CB TYR A 40 -9.866 11.723 16.561 1.00 0.00 C
305
+ ATOM 304 O TYR A 40 -10.398 12.792 13.487 1.00 0.00 O
306
+ ATOM 305 CG TYR A 40 -9.821 10.508 17.454 1.00 0.00 C
307
+ ATOM 306 CD1 TYR A 40 -9.708 9.228 16.917 1.00 0.00 C
308
+ ATOM 307 CD2 TYR A 40 -9.894 10.636 18.838 1.00 0.00 C
309
+ ATOM 308 CE1 TYR A 40 -9.668 8.104 17.737 1.00 0.00 C
310
+ ATOM 309 CE2 TYR A 40 -9.855 9.521 19.667 1.00 0.00 C
311
+ ATOM 310 OH TYR A 40 -9.704 7.152 19.925 1.00 0.00 O
312
+ ATOM 311 CZ TYR A 40 -9.742 8.261 19.108 1.00 0.00 C
313
+ ATOM 312 N TYR A 41 -8.556 13.672 14.481 1.00 0.00 N
314
+ ATOM 313 CA TYR A 41 -8.607 14.928 13.743 1.00 0.00 C
315
+ ATOM 314 C TYR A 41 -8.241 14.715 12.279 1.00 0.00 C
316
+ ATOM 315 CB TYR A 41 -7.664 15.959 14.370 1.00 0.00 C
317
+ ATOM 316 O TYR A 41 -8.908 15.240 11.383 1.00 0.00 O
318
+ ATOM 317 CG TYR A 41 -8.093 16.418 15.743 1.00 0.00 C
319
+ ATOM 318 CD1 TYR A 41 -8.966 17.492 15.898 1.00 0.00 C
320
+ ATOM 319 CD2 TYR A 41 -7.627 15.779 16.887 1.00 0.00 C
321
+ ATOM 320 CE1 TYR A 41 -9.363 17.920 17.160 1.00 0.00 C
322
+ ATOM 321 CE2 TYR A 41 -8.017 16.198 18.154 1.00 0.00 C
323
+ ATOM 322 OH TYR A 41 -9.275 17.687 19.532 1.00 0.00 O
324
+ ATOM 323 CZ TYR A 41 -8.884 17.267 18.281 1.00 0.00 C
325
+ ATOM 324 N THR A 42 -7.227 13.882 11.972 1.00 0.00 N
326
+ ATOM 325 CA THR A 42 -6.856 13.660 10.579 1.00 0.00 C
327
+ ATOM 326 C THR A 42 -7.968 12.927 9.833 1.00 0.00 C
328
+ ATOM 327 CB THR A 42 -5.547 12.856 10.471 1.00 0.00 C
329
+ ATOM 328 O THR A 42 -8.269 13.251 8.683 1.00 0.00 O
330
+ ATOM 329 CG2 THR A 42 -4.357 13.675 10.961 1.00 0.00 C
331
+ ATOM 330 OG1 THR A 42 -5.654 11.668 11.265 1.00 0.00 O
332
+ ATOM 331 N ASN A 43 -8.626 11.947 10.509 1.00 0.00 N
333
+ ATOM 332 CA ASN A 43 -9.735 11.248 9.868 1.00 0.00 C
334
+ ATOM 333 C ASN A 43 -10.908 12.186 9.598 1.00 0.00 C
335
+ ATOM 334 CB ASN A 43 -10.188 10.064 10.725 1.00 0.00 C
336
+ ATOM 335 O ASN A 43 -11.523 12.126 8.532 1.00 0.00 O
337
+ ATOM 336 CG ASN A 43 -9.206 8.910 10.694 1.00 0.00 C
338
+ ATOM 337 ND2 ASN A 43 -9.459 7.893 11.509 1.00 0.00 N
339
+ ATOM 338 OD1 ASN A 43 -8.226 8.933 9.944 1.00 0.00 O
340
+ ATOM 339 N ARG A 44 -11.163 13.101 10.524 1.00 0.00 N
341
+ ATOM 340 CA ARG A 44 -12.256 14.041 10.300 1.00 0.00 C
342
+ ATOM 341 C ARG A 44 -11.875 15.086 9.256 1.00 0.00 C
343
+ ATOM 342 CB ARG A 44 -12.650 14.729 11.608 1.00 0.00 C
344
+ ATOM 343 O ARG A 44 -12.709 15.496 8.447 1.00 0.00 O
345
+ ATOM 344 CG ARG A 44 -13.978 15.466 11.542 1.00 0.00 C
346
+ ATOM 345 CD ARG A 44 -14.463 15.882 12.924 1.00 0.00 C
347
+ ATOM 346 NE ARG A 44 -13.624 16.930 13.497 1.00 0.00 N
348
+ ATOM 347 NH1 ARG A 44 -14.903 17.200 15.402 1.00 0.00 N
349
+ ATOM 348 NH2 ARG A 44 -13.023 18.475 15.087 1.00 0.00 N
350
+ ATOM 349 CZ ARG A 44 -13.852 17.532 14.661 1.00 0.00 C
351
+ ATOM 350 N ALA A 45 -10.615 15.453 9.206 1.00 0.00 N
352
+ ATOM 351 CA ALA A 45 -10.109 16.327 8.150 1.00 0.00 C
353
+ ATOM 352 C ALA A 45 -10.327 15.707 6.773 1.00 0.00 C
354
+ ATOM 353 CB ALA A 45 -8.628 16.622 8.368 1.00 0.00 C
355
+ ATOM 354 O ALA A 45 -10.707 16.399 5.826 1.00 0.00 O
356
+ ATOM 355 N LEU A 46 -10.034 14.399 6.674 1.00 0.00 N
357
+ ATOM 356 CA LEU A 46 -10.244 13.709 5.406 1.00 0.00 C
358
+ ATOM 357 C LEU A 46 -11.716 13.746 5.004 1.00 0.00 C
359
+ ATOM 358 CB LEU A 46 -9.765 12.257 5.499 1.00 0.00 C
360
+ ATOM 359 O LEU A 46 -12.038 13.967 3.834 1.00 0.00 O
361
+ ATOM 360 CG LEU A 46 -9.890 11.419 4.226 1.00 0.00 C
362
+ ATOM 361 CD1 LEU A 46 -9.225 12.134 3.054 1.00 0.00 C
363
+ ATOM 362 CD2 LEU A 46 -9.278 10.038 4.432 1.00 0.00 C
364
+ ATOM 363 N CYS A 47 -12.653 13.606 5.946 1.00 0.00 N
365
+ ATOM 364 CA CYS A 47 -14.073 13.749 5.646 1.00 0.00 C
366
+ ATOM 365 C CYS A 47 -14.383 15.149 5.131 1.00 0.00 C
367
+ ATOM 366 CB CYS A 47 -14.917 13.452 6.885 1.00 0.00 C
368
+ ATOM 367 O CYS A 47 -15.104 15.306 4.143 1.00 0.00 O
369
+ ATOM 368 SG CYS A 47 -14.885 11.718 7.389 1.00 0.00 S
370
+ ATOM 369 N TYR A 48 -13.795 16.129 5.762 1.00 0.00 N
371
+ ATOM 370 CA TYR A 48 -14.027 17.514 5.365 1.00 0.00 C
372
+ ATOM 371 C TYR A 48 -13.463 17.785 3.976 1.00 0.00 C
373
+ ATOM 372 CB TYR A 48 -13.401 18.475 6.380 1.00 0.00 C
374
+ ATOM 373 O TYR A 48 -14.071 18.506 3.182 1.00 0.00 O
375
+ ATOM 374 CG TYR A 48 -14.147 18.545 7.691 1.00 0.00 C
376
+ ATOM 375 CD1 TYR A 48 -15.541 18.542 7.722 1.00 0.00 C
377
+ ATOM 376 CD2 TYR A 48 -13.461 18.614 8.898 1.00 0.00 C
378
+ ATOM 377 CE1 TYR A 48 -16.232 18.607 8.928 1.00 0.00 C
379
+ ATOM 378 CE2 TYR A 48 -14.143 18.681 10.110 1.00 0.00 C
380
+ ATOM 379 OH TYR A 48 -16.205 18.741 11.309 1.00 0.00 O
381
+ ATOM 380 CZ TYR A 48 -15.526 18.676 10.114 1.00 0.00 C
382
+ ATOM 381 N LEU A 49 -12.312 17.188 3.652 1.00 0.00 N
383
+ ATOM 382 CA LEU A 49 -11.747 17.339 2.316 1.00 0.00 C
384
+ ATOM 383 C LEU A 49 -12.670 16.730 1.265 1.00 0.00 C
385
+ ATOM 384 CB LEU A 49 -10.366 16.682 2.241 1.00 0.00 C
386
+ ATOM 385 O LEU A 49 -12.901 17.332 0.214 1.00 0.00 O
387
+ ATOM 386 CG LEU A 49 -9.208 17.469 2.855 1.00 0.00 C
388
+ ATOM 387 CD1 LEU A 49 -7.960 16.596 2.939 1.00 0.00 C
389
+ ATOM 388 CD2 LEU A 49 -8.930 18.731 2.046 1.00 0.00 C
390
+ ATOM 389 N LYS A 50 -13.226 15.580 1.570 1.00 0.00 N
391
+ ATOM 390 CA LYS A 50 -14.142 14.934 0.632 1.00 0.00 C
392
+ ATOM 391 C LYS A 50 -15.423 15.746 0.468 1.00 0.00 C
393
+ ATOM 392 CB LYS A 50 -14.475 13.516 1.098 1.00 0.00 C
394
+ ATOM 393 O LYS A 50 -16.051 15.717 -0.592 1.00 0.00 O
395
+ ATOM 394 CG LYS A 50 -13.289 12.563 1.078 1.00 0.00 C
396
+ ATOM 395 CD LYS A 50 -12.781 12.332 -0.339 1.00 0.00 C
397
+ ATOM 396 CE LYS A 50 -11.642 11.322 -0.368 1.00 0.00 C
398
+ ATOM 397 NZ LYS A 50 -11.001 11.249 -1.715 1.00 0.00 N
399
+ ATOM 398 N MET A 51 -15.735 16.552 1.476 1.00 0.00 N
400
+ ATOM 399 CA MET A 51 -16.951 17.361 1.444 1.00 0.00 C
401
+ ATOM 400 C MET A 51 -16.645 18.785 0.995 1.00 0.00 C
402
+ ATOM 401 CB MET A 51 -17.621 17.379 2.819 1.00 0.00 C
403
+ ATOM 402 O MET A 51 -17.512 19.659 1.052 1.00 0.00 O
404
+ ATOM 403 CG MET A 51 -18.149 16.024 3.261 1.00 0.00 C
405
+ ATOM 404 SD MET A 51 -18.980 16.092 4.896 1.00 0.00 S
406
+ ATOM 405 CE MET A 51 -17.550 16.407 5.969 1.00 0.00 C
407
+ ATOM 406 N GLN A 52 -15.381 19.016 0.640 1.00 0.00 N
408
+ ATOM 407 CA GLN A 52 -14.930 20.313 0.145 1.00 0.00 C
409
+ ATOM 408 C GLN A 52 -15.081 21.392 1.213 1.00 0.00 C
410
+ ATOM 409 CB GLN A 52 -15.706 20.707 -1.113 1.00 0.00 C
411
+ ATOM 410 O GLN A 52 -15.349 22.553 0.897 1.00 0.00 O
412
+ ATOM 411 CG GLN A 52 -15.474 19.776 -2.296 1.00 0.00 C
413
+ ATOM 412 CD GLN A 52 -16.128 20.273 -3.571 1.00 0.00 C
414
+ ATOM 413 NE2 GLN A 52 -16.187 19.414 -4.582 1.00 0.00 N
415
+ ATOM 414 OE1 GLN A 52 -16.577 21.422 -3.648 1.00 0.00 O
416
+ ATOM 415 N GLN A 53 -14.978 21.061 2.410 1.00 0.00 N
417
+ ATOM 416 CA GLN A 53 -14.957 21.982 3.542 1.00 0.00 C
418
+ ATOM 417 C GLN A 53 -13.529 22.230 4.021 1.00 0.00 C
419
+ ATOM 418 CB GLN A 53 -15.810 21.441 4.690 1.00 0.00 C
420
+ ATOM 419 O GLN A 53 -13.121 21.717 5.065 1.00 0.00 O
421
+ ATOM 420 CG GLN A 53 -17.283 21.283 4.341 1.00 0.00 C
422
+ ATOM 421 CD GLN A 53 -18.091 20.665 5.467 1.00 0.00 C
423
+ ATOM 422 NE2 GLN A 53 -19.412 20.756 5.368 1.00 0.00 N
424
+ ATOM 423 OE1 GLN A 53 -17.531 20.108 6.417 1.00 0.00 O
425
+ ATOM 424 N HIS A 54 -12.791 23.053 3.302 1.00 0.00 N
426
+ ATOM 425 CA HIS A 54 -11.343 23.186 3.416 1.00 0.00 C
427
+ ATOM 426 C HIS A 54 -10.955 23.909 4.701 1.00 0.00 C
428
+ ATOM 427 CB HIS A 54 -10.778 23.930 2.204 1.00 0.00 C
429
+ ATOM 428 O HIS A 54 -9.925 23.600 5.305 1.00 0.00 O
430
+ ATOM 429 CG HIS A 54 -11.046 23.246 0.901 1.00 0.00 C
431
+ ATOM 430 CD2 HIS A 54 -11.714 23.663 -0.200 1.00 0.00 C
432
+ ATOM 431 ND1 HIS A 54 -10.607 21.970 0.625 1.00 0.00 N
433
+ ATOM 432 CE1 HIS A 54 -10.993 21.631 -0.593 1.00 0.00 C
434
+ ATOM 433 NE2 HIS A 54 -11.667 22.641 -1.116 1.00 0.00 N
435
+ ATOM 434 N GLU A 55 -11.769 24.833 5.153 1.00 0.00 N
436
+ ATOM 435 CA GLU A 55 -11.441 25.546 6.384 1.00 0.00 C
437
+ ATOM 436 C GLU A 55 -11.486 24.613 7.591 1.00 0.00 C
438
+ ATOM 437 CB GLU A 55 -12.395 26.724 6.593 1.00 0.00 C
439
+ ATOM 438 O GLU A 55 -10.608 24.665 8.455 1.00 0.00 O
440
+ ATOM 439 CG GLU A 55 -12.193 27.864 5.605 1.00 0.00 C
441
+ ATOM 440 CD GLU A 55 -13.121 29.043 5.850 1.00 0.00 C
442
+ ATOM 441 OE1 GLU A 55 -13.962 28.971 6.775 1.00 0.00 O
443
+ ATOM 442 OE2 GLU A 55 -13.007 30.045 5.110 1.00 0.00 O
444
+ ATOM 443 N GLN A 56 -12.503 23.797 7.626 1.00 0.00 N
445
+ ATOM 444 CA GLN A 56 -12.615 22.835 8.718 1.00 0.00 C
446
+ ATOM 445 C GLN A 56 -11.488 21.807 8.662 1.00 0.00 C
447
+ ATOM 446 CB GLN A 56 -13.971 22.130 8.676 1.00 0.00 C
448
+ ATOM 447 O GLN A 56 -10.931 21.433 9.695 1.00 0.00 O
449
+ ATOM 448 CG GLN A 56 -15.150 23.049 8.965 1.00 0.00 C
450
+ ATOM 449 CD GLN A 56 -15.748 23.649 7.706 1.00 0.00 C
451
+ ATOM 450 NE2 GLN A 56 -17.075 23.651 7.622 1.00 0.00 N
452
+ ATOM 451 OE1 GLN A 56 -15.025 24.108 6.817 1.00 0.00 O
453
+ ATOM 452 N ALA A 57 -11.219 21.383 7.436 1.00 0.00 N
454
+ ATOM 453 CA ALA A 57 -10.114 20.442 7.272 1.00 0.00 C
455
+ ATOM 454 C ALA A 57 -8.796 21.060 7.731 1.00 0.00 C
456
+ ATOM 455 CB ALA A 57 -10.010 19.993 5.817 1.00 0.00 C
457
+ ATOM 456 O ALA A 57 -7.996 20.403 8.400 1.00 0.00 O
458
+ ATOM 457 N LEU A 58 -8.589 22.341 7.415 1.00 0.00 N
459
+ ATOM 458 CA LEU A 58 -7.392 23.064 7.828 1.00 0.00 C
460
+ ATOM 459 C LEU A 58 -7.287 23.115 9.349 1.00 0.00 C
461
+ ATOM 460 CB LEU A 58 -7.398 24.483 7.256 1.00 0.00 C
462
+ ATOM 461 O LEU A 58 -6.216 22.870 9.911 1.00 0.00 O
463
+ ATOM 462 CG LEU A 58 -6.136 25.315 7.491 1.00 0.00 C
464
+ ATOM 463 CD1 LEU A 58 -4.969 24.746 6.692 1.00 0.00 C
465
+ ATOM 464 CD2 LEU A 58 -6.381 26.775 7.126 1.00 0.00 C
466
+ ATOM 465 N ALA A 59 -8.365 23.420 10.001 1.00 0.00 N
467
+ ATOM 466 CA ALA A 59 -8.383 23.496 11.459 1.00 0.00 C
468
+ ATOM 467 C ALA A 59 -8.032 22.149 12.084 1.00 0.00 C
469
+ ATOM 468 CB ALA A 59 -9.751 23.966 11.949 1.00 0.00 C
470
+ ATOM 469 O ALA A 59 -7.234 22.081 13.022 1.00 0.00 O
471
+ ATOM 470 N ASP A 60 -8.571 21.050 11.552 1.00 0.00 N
472
+ ATOM 471 CA ASP A 60 -8.295 19.716 12.077 1.00 0.00 C
473
+ ATOM 472 C ASP A 60 -6.839 19.324 11.840 1.00 0.00 C
474
+ ATOM 473 CB ASP A 60 -9.227 18.685 11.438 1.00 0.00 C
475
+ ATOM 474 O ASP A 60 -6.199 18.735 12.714 1.00 0.00 O
476
+ ATOM 475 CG ASP A 60 -10.598 18.639 12.091 1.00 0.00 C
477
+ ATOM 476 OD1 ASP A 60 -10.787 19.266 13.156 1.00 0.00 O
478
+ ATOM 477 OD2 ASP A 60 -11.496 17.969 11.538 1.00 0.00 O
479
+ ATOM 478 N CYS A 61 -6.287 19.697 10.684 1.00 0.00 N
480
+ ATOM 479 CA CYS A 61 -4.892 19.379 10.401 1.00 0.00 C
481
+ ATOM 480 C CYS A 61 -3.960 20.120 11.353 1.00 0.00 C
482
+ ATOM 481 CB CYS A 61 -4.545 19.731 8.955 1.00 0.00 C
483
+ ATOM 482 O CYS A 61 -2.982 19.551 11.840 1.00 0.00 O
484
+ ATOM 483 SG CYS A 61 -5.356 18.677 7.734 1.00 0.00 S
485
+ ATOM 484 N ARG A 62 -4.266 21.331 11.645 1.00 0.00 N
486
+ ATOM 485 CA ARG A 62 -3.452 22.112 12.570 1.00 0.00 C
487
+ ATOM 486 C ARG A 62 -3.517 21.531 13.980 1.00 0.00 C
488
+ ATOM 487 CB ARG A 62 -3.906 23.573 12.585 1.00 0.00 C
489
+ ATOM 488 O ARG A 62 -2.494 21.425 14.660 1.00 0.00 O
490
+ ATOM 489 CG ARG A 62 -3.564 24.336 11.316 1.00 0.00 C
491
+ ATOM 490 CD ARG A 62 -3.976 25.799 11.409 1.00 0.00 C
492
+ ATOM 491 NE ARG A 62 -3.574 26.548 10.221 1.00 0.00 N
493
+ ATOM 492 NH1 ARG A 62 -4.801 28.434 10.743 1.00 0.00 N
494
+ ATOM 493 NH2 ARG A 62 -3.550 28.371 8.824 1.00 0.00 N
495
+ ATOM 494 CZ ARG A 62 -3.976 27.783 9.933 1.00 0.00 C
496
+ ATOM 495 N ARG A 63 -4.707 21.189 14.347 1.00 0.00 N
497
+ ATOM 496 CA ARG A 63 -4.842 20.568 15.661 1.00 0.00 C
498
+ ATOM 497 C ARG A 63 -4.092 19.242 15.720 1.00 0.00 C
499
+ ATOM 498 CB ARG A 63 -6.318 20.351 16.003 1.00 0.00 C
500
+ ATOM 499 O ARG A 63 -3.413 18.951 16.708 1.00 0.00 O
501
+ ATOM 500 CG ARG A 63 -6.552 19.807 17.404 1.00 0.00 C
502
+ ATOM 501 CD ARG A 63 -5.990 20.736 18.471 1.00 0.00 C
503
+ ATOM 502 NE ARG A 63 -6.258 20.235 19.816 1.00 0.00 N
504
+ ATOM 503 NH1 ARG A 63 -4.430 21.263 20.785 1.00 0.00 N
505
+ ATOM 504 NH2 ARG A 63 -5.845 19.990 22.062 1.00 0.00 N
506
+ ATOM 505 CZ ARG A 63 -5.510 20.498 20.885 1.00 0.00 C
507
+ ATOM 506 N ALA A 64 -4.244 18.423 14.720 1.00 0.00 N
508
+ ATOM 507 CA ALA A 64 -3.524 17.153 14.645 1.00 0.00 C
509
+ ATOM 508 C ALA A 64 -2.017 17.371 14.749 1.00 0.00 C
510
+ ATOM 509 CB ALA A 64 -3.865 16.424 13.347 1.00 0.00 C
511
+ ATOM 510 O ALA A 64 -1.320 16.612 15.427 1.00 0.00 O
512
+ ATOM 511 N LEU A 65 -1.497 18.421 14.111 1.00 0.00 N
513
+ ATOM 512 CA LEU A 65 -0.061 18.682 14.117 1.00 0.00 C
514
+ ATOM 513 C LEU A 65 0.385 19.237 15.465 1.00 0.00 C
515
+ ATOM 514 CB LEU A 65 0.310 19.661 13.000 1.00 0.00 C
516
+ ATOM 515 O LEU A 65 1.543 19.072 15.856 1.00 0.00 O
517
+ ATOM 516 CG LEU A 65 0.206 19.130 11.570 1.00 0.00 C
518
+ ATOM 517 CD1 LEU A 65 0.475 20.249 10.568 1.00 0.00 C
519
+ ATOM 518 CD2 LEU A 65 1.175 17.972 11.357 1.00 0.00 C
520
+ ATOM 519 N GLU A 66 -0.445 19.894 16.180 1.00 0.00 N
521
+ ATOM 520 CA GLU A 66 -0.135 20.293 17.550 1.00 0.00 C
522
+ ATOM 521 C GLU A 66 0.047 19.075 18.452 1.00 0.00 C
523
+ ATOM 522 CB GLU A 66 -1.234 21.200 18.109 1.00 0.00 C
524
+ ATOM 523 O GLU A 66 0.923 19.063 19.319 1.00 0.00 O
525
+ ATOM 524 CG GLU A 66 -1.257 22.590 17.490 1.00 0.00 C
526
+ ATOM 525 CD GLU A 66 -2.435 23.432 17.951 1.00 0.00 C
527
+ ATOM 526 OE1 GLU A 66 -3.182 22.990 18.852 1.00 0.00 O
528
+ ATOM 527 OE2 GLU A 66 -2.613 24.544 17.404 1.00 0.00 O
529
+ ATOM 528 N LEU A 67 -0.694 18.079 18.190 1.00 0.00 N
530
+ ATOM 529 CA LEU A 67 -0.654 16.867 19.002 1.00 0.00 C
531
+ ATOM 530 C LEU A 67 0.484 15.953 18.558 1.00 0.00 C
532
+ ATOM 531 CB LEU A 67 -1.987 16.120 18.916 1.00 0.00 C
533
+ ATOM 532 O LEU A 67 1.116 15.294 19.387 1.00 0.00 O
534
+ ATOM 533 CG LEU A 67 -3.202 16.831 19.513 1.00 0.00 C
535
+ ATOM 534 CD1 LEU A 67 -4.480 16.071 19.174 1.00 0.00 C
536
+ ATOM 535 CD2 LEU A 67 -3.048 16.978 21.023 1.00 0.00 C
537
+ ATOM 536 N ASP A 68 0.615 15.931 17.250 1.00 0.00 N
538
+ ATOM 537 CA ASP A 68 1.640 15.095 16.635 1.00 0.00 C
539
+ ATOM 538 C ASP A 68 2.276 15.797 15.437 1.00 0.00 C
540
+ ATOM 539 CB ASP A 68 1.050 13.750 16.205 1.00 0.00 C
541
+ ATOM 540 O ASP A 68 1.765 15.710 14.318 1.00 0.00 O
542
+ ATOM 541 CG ASP A 68 2.067 12.842 15.536 1.00 0.00 C
543
+ ATOM 542 OD1 ASP A 68 3.282 13.124 15.618 1.00 0.00 O
544
+ ATOM 543 OD2 ASP A 68 1.650 11.838 14.920 1.00 0.00 O
545
+ ATOM 544 N GLY A 69 3.370 16.486 15.766 1.00 0.00 N
546
+ ATOM 545 CA GLY A 69 4.052 17.237 14.723 1.00 0.00 C
547
+ ATOM 546 C GLY A 69 4.676 16.350 13.661 1.00 0.00 C
548
+ ATOM 547 O GLY A 69 5.148 16.842 12.634 1.00 0.00 O
549
+ ATOM 548 N GLN A 70 4.697 15.015 13.840 1.00 0.00 N
550
+ ATOM 549 CA GLN A 70 5.329 14.100 12.895 1.00 0.00 C
551
+ ATOM 550 C GLN A 70 4.284 13.308 12.114 1.00 0.00 C
552
+ ATOM 551 CB GLN A 70 6.277 13.145 13.621 1.00 0.00 C
553
+ ATOM 552 O GLN A 70 4.606 12.302 11.479 1.00 0.00 O
554
+ ATOM 553 CG GLN A 70 7.432 13.844 14.326 1.00 0.00 C
555
+ ATOM 554 CD GLN A 70 8.443 14.430 13.359 1.00 0.00 C
556
+ ATOM 555 NE2 GLN A 70 8.900 15.643 13.643 1.00 0.00 N
557
+ ATOM 556 OE1 GLN A 70 8.809 13.796 12.365 1.00 0.00 O
558
+ ATOM 557 N SER A 71 3.026 13.770 12.204 1.00 0.00 N
559
+ ATOM 558 CA SER A 71 1.955 13.097 11.477 1.00 0.00 C
560
+ ATOM 559 C SER A 71 2.059 13.352 9.978 1.00 0.00 C
561
+ ATOM 560 CB SER A 71 0.589 13.559 11.987 1.00 0.00 C
562
+ ATOM 561 O SER A 71 1.788 14.460 9.510 1.00 0.00 O
563
+ ATOM 562 OG SER A 71 -0.453 13.002 11.205 1.00 0.00 O
564
+ ATOM 563 N VAL A 72 2.415 12.299 9.203 1.00 0.00 N
565
+ ATOM 564 CA VAL A 72 2.527 12.376 7.751 1.00 0.00 C
566
+ ATOM 565 C VAL A 72 1.173 12.745 7.147 1.00 0.00 C
567
+ ATOM 566 CB VAL A 72 3.035 11.048 7.148 1.00 0.00 C
568
+ ATOM 567 O VAL A 72 1.084 13.645 6.309 1.00 0.00 O
569
+ ATOM 568 CG1 VAL A 72 3.036 11.112 5.622 1.00 0.00 C
570
+ ATOM 569 CG2 VAL A 72 4.433 10.726 7.673 1.00 0.00 C
571
+ ATOM 570 N LYS A 73 0.143 12.156 7.621 1.00 0.00 N
572
+ ATOM 571 CA LYS A 73 -1.189 12.396 7.077 1.00 0.00 C
573
+ ATOM 572 C LYS A 73 -1.633 13.836 7.322 1.00 0.00 C
574
+ ATOM 573 CB LYS A 73 -2.202 11.426 7.686 1.00 0.00 C
575
+ ATOM 574 O LYS A 73 -2.217 14.470 6.441 1.00 0.00 O
576
+ ATOM 575 CG LYS A 73 -2.099 10.006 7.149 1.00 0.00 C
577
+ ATOM 576 CD LYS A 73 -3.208 9.118 7.698 1.00 0.00 C
578
+ ATOM 577 CE LYS A 73 -3.113 7.700 7.152 1.00 0.00 C
579
+ ATOM 578 NZ LYS A 73 -4.157 6.809 7.740 1.00 0.00 N
580
+ ATOM 579 N ALA A 74 -1.370 14.352 8.514 1.00 0.00 N
581
+ ATOM 580 CA ALA A 74 -1.775 15.724 8.809 1.00 0.00 C
582
+ ATOM 581 C ALA A 74 -1.067 16.715 7.890 1.00 0.00 C
583
+ ATOM 582 CB ALA A 74 -1.489 16.060 10.270 1.00 0.00 C
584
+ ATOM 583 O ALA A 74 -1.695 17.631 7.353 1.00 0.00 O
585
+ ATOM 584 N HIS A 75 0.248 16.482 7.683 1.00 0.00 N
586
+ ATOM 585 CA HIS A 75 0.972 17.347 6.758 1.00 0.00 C
587
+ ATOM 586 C HIS A 75 0.432 17.210 5.338 1.00 0.00 C
588
+ ATOM 587 CB HIS A 75 2.468 17.026 6.784 1.00 0.00 C
589
+ ATOM 588 O HIS A 75 0.257 18.209 4.637 1.00 0.00 O
590
+ ATOM 589 CG HIS A 75 3.192 17.634 7.943 1.00 0.00 C
591
+ ATOM 590 CD2 HIS A 75 3.779 17.065 9.022 1.00 0.00 C
592
+ ATOM 591 ND1 HIS A 75 3.372 18.993 8.077 1.00 0.00 N
593
+ ATOM 592 CE1 HIS A 75 4.040 19.235 9.192 1.00 0.00 C
594
+ ATOM 593 NE2 HIS A 75 4.300 18.082 9.784 1.00 0.00 N
595
+ ATOM 594 N PHE A 76 0.185 16.028 4.921 1.00 0.00 N
596
+ ATOM 595 CA PHE A 76 -0.322 15.780 3.577 1.00 0.00 C
597
+ ATOM 596 C PHE A 76 -1.676 16.453 3.376 1.00 0.00 C
598
+ ATOM 597 CB PHE A 76 -0.440 14.276 3.314 1.00 0.00 C
599
+ ATOM 598 O PHE A 76 -1.878 17.171 2.395 1.00 0.00 O
600
+ ATOM 599 CG PHE A 76 -1.017 13.938 1.966 1.00 0.00 C
601
+ ATOM 600 CD1 PHE A 76 -0.357 14.305 0.800 1.00 0.00 C
602
+ ATOM 601 CD2 PHE A 76 -2.221 13.253 1.865 1.00 0.00 C
603
+ ATOM 602 CE1 PHE A 76 -0.888 13.993 -0.449 1.00 0.00 C
604
+ ATOM 603 CE2 PHE A 76 -2.759 12.939 0.621 1.00 0.00 C
605
+ ATOM 604 CZ PHE A 76 -2.092 13.311 -0.535 1.00 0.00 C
606
+ ATOM 605 N PHE A 77 -2.562 16.316 4.309 1.00 0.00 N
607
+ ATOM 606 CA PHE A 77 -3.900 16.882 4.183 1.00 0.00 C
608
+ ATOM 607 C PHE A 77 -3.858 18.401 4.295 1.00 0.00 C
609
+ ATOM 608 CB PHE A 77 -4.833 16.302 5.249 1.00 0.00 C
610
+ ATOM 609 O PHE A 77 -4.629 19.099 3.632 1.00 0.00 O
611
+ ATOM 610 CG PHE A 77 -5.144 14.842 5.056 1.00 0.00 C
612
+ ATOM 611 CD1 PHE A 77 -4.982 14.241 3.814 1.00 0.00 C
613
+ ATOM 612 CD2 PHE A 77 -5.598 14.071 6.118 1.00 0.00 C
614
+ ATOM 613 CE1 PHE A 77 -5.269 12.891 3.631 1.00 0.00 C
615
+ ATOM 614 CE2 PHE A 77 -5.887 12.720 5.943 1.00 0.00 C
616
+ ATOM 615 CZ PHE A 77 -5.722 12.132 4.699 1.00 0.00 C
617
+ ATOM 616 N LEU A 78 -2.954 18.882 5.157 1.00 0.00 N
618
+ ATOM 617 CA LEU A 78 -2.774 20.330 5.218 1.00 0.00 C
619
+ ATOM 618 C LEU A 78 -2.303 20.875 3.874 1.00 0.00 C
620
+ ATOM 619 CB LEU A 78 -1.770 20.698 6.312 1.00 0.00 C
621
+ ATOM 620 O LEU A 78 -2.819 21.888 3.395 1.00 0.00 O
622
+ ATOM 621 CG LEU A 78 -1.531 22.192 6.539 1.00 0.00 C
623
+ ATOM 622 CD1 LEU A 78 -2.853 22.903 6.815 1.00 0.00 C
624
+ ATOM 623 CD2 LEU A 78 -0.552 22.410 7.686 1.00 0.00 C
625
+ ATOM 624 N GLY A 79 -1.371 20.201 3.262 1.00 0.00 N
626
+ ATOM 625 CA GLY A 79 -0.934 20.579 1.928 1.00 0.00 C
627
+ ATOM 626 C GLY A 79 -2.049 20.542 0.901 1.00 0.00 C
628
+ ATOM 627 O GLY A 79 -2.162 21.443 0.067 1.00 0.00 O
629
+ ATOM 628 N GLN A 80 -2.887 19.539 0.941 1.00 0.00 N
630
+ ATOM 629 CA GLN A 80 -4.011 19.424 0.017 1.00 0.00 C
631
+ ATOM 630 C GLN A 80 -5.002 20.568 0.211 1.00 0.00 C
632
+ ATOM 631 CB GLN A 80 -4.718 18.079 0.195 1.00 0.00 C
633
+ ATOM 632 O GLN A 80 -5.514 21.123 -0.763 1.00 0.00 O
634
+ ATOM 633 CG GLN A 80 -3.917 16.890 -0.316 1.00 0.00 C
635
+ ATOM 634 CD GLN A 80 -4.780 15.863 -1.026 1.00 0.00 C
636
+ ATOM 635 NE2 GLN A 80 -4.738 14.623 -0.552 1.00 0.00 N
637
+ ATOM 636 OE1 GLN A 80 -5.479 16.183 -1.993 1.00 0.00 O
638
+ ATOM 637 N CYS A 81 -5.243 20.884 1.485 1.00 0.00 N
639
+ ATOM 638 CA CYS A 81 -6.136 22.001 1.773 1.00 0.00 C
640
+ ATOM 639 C CYS A 81 -5.577 23.304 1.216 1.00 0.00 C
641
+ ATOM 640 CB CYS A 81 -6.360 22.133 3.279 1.00 0.00 C
642
+ ATOM 641 O CYS A 81 -6.301 24.076 0.585 1.00 0.00 O
643
+ ATOM 642 SG CYS A 81 -7.342 20.793 3.989 1.00 0.00 S
644
+ ATOM 643 N GLN A 82 -4.323 23.503 1.401 1.00 0.00 N
645
+ ATOM 644 CA GLN A 82 -3.655 24.722 0.956 1.00 0.00 C
646
+ ATOM 645 C GLN A 82 -3.614 24.802 -0.568 1.00 0.00 C
647
+ ATOM 646 CB GLN A 82 -2.237 24.795 1.523 1.00 0.00 C
648
+ ATOM 647 O GLN A 82 -3.728 25.886 -1.141 1.00 0.00 O
649
+ ATOM 648 CG GLN A 82 -2.187 25.041 3.026 1.00 0.00 C
650
+ ATOM 649 CD GLN A 82 -0.813 24.790 3.617 1.00 0.00 C
651
+ ATOM 650 NE2 GLN A 82 -0.515 25.456 4.727 1.00 0.00 N
652
+ ATOM 651 OE1 GLN A 82 -0.025 24.005 3.080 1.00 0.00 O
653
+ ATOM 652 N LEU A 83 -3.454 23.659 -1.173 1.00 0.00 N
654
+ ATOM 653 CA LEU A 83 -3.524 23.605 -2.629 1.00 0.00 C
655
+ ATOM 654 C LEU A 83 -4.897 24.043 -3.124 1.00 0.00 C
656
+ ATOM 655 CB LEU A 83 -3.215 22.191 -3.127 1.00 0.00 C
657
+ ATOM 656 O LEU A 83 -4.998 24.863 -4.042 1.00 0.00 O
658
+ ATOM 657 CG LEU A 83 -3.156 22.005 -4.644 1.00 0.00 C
659
+ ATOM 658 CD1 LEU A 83 -2.111 22.935 -5.252 1.00 0.00 C
660
+ ATOM 659 CD2 LEU A 83 -2.853 20.551 -4.993 1.00 0.00 C
661
+ ATOM 660 N GLU A 84 -5.950 23.557 -2.527 1.00 0.00 N
662
+ ATOM 661 CA GLU A 84 -7.316 23.904 -2.906 1.00 0.00 C
663
+ ATOM 662 C GLU A 84 -7.609 25.375 -2.627 1.00 0.00 C
664
+ ATOM 663 CB GLU A 84 -8.322 23.019 -2.167 1.00 0.00 C
665
+ ATOM 664 O GLU A 84 -8.424 25.994 -3.317 1.00 0.00 O
666
+ ATOM 665 CG GLU A 84 -8.251 21.549 -2.556 1.00 0.00 C
667
+ ATOM 666 CD GLU A 84 -8.631 21.293 -4.005 1.00 0.00 C
668
+ ATOM 667 OE1 GLU A 84 -9.508 22.011 -4.538 1.00 0.00 O
669
+ ATOM 668 OE2 GLU A 84 -8.049 20.368 -4.613 1.00 0.00 O
670
+ ATOM 669 N MET A 85 -6.922 25.931 -1.660 1.00 0.00 N
671
+ ATOM 670 CA MET A 85 -7.112 27.330 -1.289 1.00 0.00 C
672
+ ATOM 671 C MET A 85 -6.126 28.229 -2.026 1.00 0.00 C
673
+ ATOM 672 CB MET A 85 -6.957 27.512 0.223 1.00 0.00 C
674
+ ATOM 673 O MET A 85 -5.993 29.410 -1.702 1.00 0.00 O
675
+ ATOM 674 CG MET A 85 -8.006 26.775 1.039 1.00 0.00 C
676
+ ATOM 675 SD MET A 85 -7.732 26.938 2.847 1.00 0.00 S
677
+ ATOM 676 CE MET A 85 -8.099 28.700 3.069 1.00 0.00 C
678
+ ATOM 677 N GLU A 86 -5.411 27.615 -2.952 1.00 0.00 N
679
+ ATOM 678 CA GLU A 86 -4.469 28.294 -3.838 1.00 0.00 C
680
+ ATOM 679 C GLU A 86 -3.348 28.958 -3.044 1.00 0.00 C
681
+ ATOM 680 CB GLU A 86 -5.193 29.332 -4.697 1.00 0.00 C
682
+ ATOM 681 O GLU A 86 -2.823 29.996 -3.453 1.00 0.00 O
683
+ ATOM 682 CG GLU A 86 -6.302 28.751 -5.561 1.00 0.00 C
684
+ ATOM 683 CD GLU A 86 -6.896 29.758 -6.533 1.00 0.00 C
685
+ ATOM 684 OE1 GLU A 86 -6.586 30.966 -6.421 1.00 0.00 O
686
+ ATOM 685 OE2 GLU A 86 -7.681 29.336 -7.412 1.00 0.00 O
687
+ ATOM 686 N SER A 87 -3.052 28.498 -1.880 1.00 0.00 N
688
+ ATOM 687 CA SER A 87 -1.843 28.820 -1.128 1.00 0.00 C
689
+ ATOM 688 C SER A 87 -0.702 27.873 -1.485 1.00 0.00 C
690
+ ATOM 689 CB SER A 87 -2.116 28.760 0.375 1.00 0.00 C
691
+ ATOM 690 O SER A 87 -0.330 27.011 -0.685 1.00 0.00 O
692
+ ATOM 691 OG SER A 87 -3.094 29.715 0.748 1.00 0.00 O
693
+ ATOM 692 N TYR A 88 -0.106 28.062 -2.621 1.00 0.00 N
694
+ ATOM 693 CA TYR A 88 0.738 27.067 -3.270 1.00 0.00 C
695
+ ATOM 694 C TYR A 88 2.069 26.921 -2.541 1.00 0.00 C
696
+ ATOM 695 CB TYR A 88 0.984 27.443 -4.734 1.00 0.00 C
697
+ ATOM 696 O TYR A 88 2.571 25.808 -2.368 1.00 0.00 O
698
+ ATOM 697 CG TYR A 88 -0.278 27.533 -5.558 1.00 0.00 C
699
+ ATOM 698 CD1 TYR A 88 -1.154 26.454 -5.648 1.00 0.00 C
700
+ ATOM 699 CD2 TYR A 88 -0.597 28.698 -6.248 1.00 0.00 C
701
+ ATOM 700 CE1 TYR A 88 -2.317 26.531 -6.407 1.00 0.00 C
702
+ ATOM 701 CE2 TYR A 88 -1.757 28.788 -7.010 1.00 0.00 C
703
+ ATOM 702 OH TYR A 88 -3.759 27.784 -7.835 1.00 0.00 O
704
+ ATOM 703 CZ TYR A 88 -2.610 27.701 -7.083 1.00 0.00 C
705
+ ATOM 704 N ASP A 89 2.635 28.041 -2.071 1.00 0.00 N
706
+ ATOM 705 CA ASP A 89 3.905 27.952 -1.356 1.00 0.00 C
707
+ ATOM 706 C ASP A 89 3.757 27.136 -0.073 1.00 0.00 C
708
+ ATOM 707 CB ASP A 89 4.437 29.350 -1.032 1.00 0.00 C
709
+ ATOM 708 O ASP A 89 4.584 26.268 0.215 1.00 0.00 O
710
+ ATOM 709 CG ASP A 89 4.938 30.093 -2.258 1.00 0.00 C
711
+ ATOM 710 OD1 ASP A 89 5.416 29.443 -3.212 1.00 0.00 O
712
+ ATOM 711 OD2 ASP A 89 4.855 31.340 -2.269 1.00 0.00 O
713
+ ATOM 712 N GLU A 90 2.713 27.430 0.696 1.00 0.00 N
714
+ ATOM 713 CA GLU A 90 2.454 26.674 1.917 1.00 0.00 C
715
+ ATOM 714 C GLU A 90 2.153 25.210 1.607 1.00 0.00 C
716
+ ATOM 715 CB GLU A 90 1.294 27.296 2.699 1.00 0.00 C
717
+ ATOM 716 O GLU A 90 2.599 24.314 2.326 1.00 0.00 O
718
+ ATOM 717 CG GLU A 90 1.616 28.658 3.297 1.00 0.00 C
719
+ ATOM 718 CD GLU A 90 1.358 29.809 2.339 1.00 0.00 C
720
+ ATOM 719 OE1 GLU A 90 1.109 29.557 1.138 1.00 0.00 O
721
+ ATOM 720 OE2 GLU A 90 1.407 30.975 2.792 1.00 0.00 O
722
+ ATOM 721 N ALA A 91 1.393 25.007 0.519 1.00 0.00 N
723
+ ATOM 722 CA ALA A 91 1.075 23.643 0.107 1.00 0.00 C
724
+ ATOM 723 C ALA A 91 2.343 22.850 -0.194 1.00 0.00 C
725
+ ATOM 724 CB ALA A 91 0.157 23.657 -1.113 1.00 0.00 C
726
+ ATOM 725 O ALA A 91 2.512 21.728 0.289 1.00 0.00 O
727
+ ATOM 726 N ILE A 92 3.261 23.415 -0.929 1.00 0.00 N
728
+ ATOM 727 CA ILE A 92 4.496 22.744 -1.319 1.00 0.00 C
729
+ ATOM 728 C ILE A 92 5.337 22.448 -0.079 1.00 0.00 C
730
+ ATOM 729 CB ILE A 92 5.305 23.591 -2.327 1.00 0.00 C
731
+ ATOM 730 O ILE A 92 5.871 21.346 0.068 1.00 0.00 O
732
+ ATOM 731 CG1 ILE A 92 4.598 23.625 -3.686 1.00 0.00 C
733
+ ATOM 732 CG2 ILE A 92 6.731 23.050 -2.464 1.00 0.00 C
734
+ ATOM 733 CD1 ILE A 92 5.124 24.696 -4.631 1.00 0.00 C
735
+ ATOM 734 N ALA A 93 5.404 23.354 0.802 1.00 0.00 N
736
+ ATOM 735 CA ALA A 93 6.180 23.171 2.026 1.00 0.00 C
737
+ ATOM 736 C ALA A 93 5.647 21.998 2.842 1.00 0.00 C
738
+ ATOM 737 CB ALA A 93 6.162 24.449 2.861 1.00 0.00 C
739
+ ATOM 738 O ALA A 93 6.417 21.145 3.291 1.00 0.00 O
740
+ ATOM 739 N ASN A 94 4.341 21.939 3.048 1.00 0.00 N
741
+ ATOM 740 CA ASN A 94 3.748 20.877 3.853 1.00 0.00 C
742
+ ATOM 741 C ASN A 94 3.787 19.535 3.127 1.00 0.00 C
743
+ ATOM 742 CB ASN A 94 2.310 21.232 4.234 1.00 0.00 C
744
+ ATOM 743 O ASN A 94 3.990 18.492 3.751 1.00 0.00 O
745
+ ATOM 744 CG ASN A 94 2.238 22.222 5.381 1.00 0.00 C
746
+ ATOM 745 ND2 ASN A 94 1.593 23.358 5.143 1.00 0.00 N
747
+ ATOM 746 OD1 ASN A 94 2.759 21.968 6.470 1.00 0.00 O
748
+ ATOM 747 N LEU A 95 3.630 19.538 1.817 1.00 0.00 N
749
+ ATOM 748 CA LEU A 95 3.740 18.299 1.055 1.00 0.00 C
750
+ ATOM 749 C LEU A 95 5.173 17.774 1.075 1.00 0.00 C
751
+ ATOM 750 CB LEU A 95 3.284 18.514 -0.390 1.00 0.00 C
752
+ ATOM 751 O LEU A 95 5.394 16.565 1.163 1.00 0.00 O
753
+ ATOM 752 CG LEU A 95 1.786 18.745 -0.601 1.00 0.00 C
754
+ ATOM 753 CD1 LEU A 95 1.523 19.256 -2.012 1.00 0.00 C
755
+ ATOM 754 CD2 LEU A 95 1.006 17.462 -0.336 1.00 0.00 C
756
+ ATOM 755 N GLN A 96 6.131 18.685 0.988 1.00 0.00 N
757
+ ATOM 756 CA GLN A 96 7.528 18.275 1.089 1.00 0.00 C
758
+ ATOM 757 C GLN A 96 7.830 17.686 2.464 1.00 0.00 C
759
+ ATOM 758 CB GLN A 96 8.457 19.458 0.809 1.00 0.00 C
760
+ ATOM 759 O GLN A 96 8.553 16.694 2.575 1.00 0.00 O
761
+ ATOM 760 CG GLN A 96 8.553 19.828 -0.664 1.00 0.00 C
762
+ ATOM 761 CD GLN A 96 9.385 21.075 -0.903 1.00 0.00 C
763
+ ATOM 762 NE2 GLN A 96 9.900 21.220 -2.119 1.00 0.00 N
764
+ ATOM 763 OE1 GLN A 96 9.562 21.901 -0.002 1.00 0.00 O
765
+ ATOM 764 N ARG A 97 7.277 18.286 3.470 1.00 0.00 N
766
+ ATOM 765 CA ARG A 97 7.446 17.746 4.815 1.00 0.00 C
767
+ ATOM 766 C ARG A 97 6.812 16.364 4.935 1.00 0.00 C
768
+ ATOM 767 CB ARG A 97 6.842 18.692 5.855 1.00 0.00 C
769
+ ATOM 768 O ARG A 97 7.406 15.451 5.511 1.00 0.00 O
770
+ ATOM 769 CG ARG A 97 7.025 18.228 7.291 1.00 0.00 C
771
+ ATOM 770 CD ARG A 97 8.497 18.083 7.653 1.00 0.00 C
772
+ ATOM 771 NE ARG A 97 8.677 17.814 9.077 1.00 0.00 N
773
+ ATOM 772 NH1 ARG A 97 10.884 17.153 8.883 1.00 0.00 N
774
+ ATOM 773 NH2 ARG A 97 9.862 17.165 10.935 1.00 0.00 N
775
+ ATOM 774 CZ ARG A 97 9.807 17.378 9.628 1.00 0.00 C
776
+ ATOM 775 N ALA A 98 5.626 16.209 4.470 1.00 0.00 N
777
+ ATOM 776 CA ALA A 98 4.965 14.907 4.473 1.00 0.00 C
778
+ ATOM 777 C ALA A 98 5.814 13.859 3.760 1.00 0.00 C
779
+ ATOM 778 CB ALA A 98 3.589 15.009 3.816 1.00 0.00 C
780
+ ATOM 779 O ALA A 98 5.959 12.734 4.245 1.00 0.00 O
781
+ ATOM 780 N TYR A 99 6.406 14.226 2.618 1.00 0.00 N
782
+ ATOM 781 CA TYR A 99 7.233 13.315 1.834 1.00 0.00 C
783
+ ATOM 782 C TYR A 99 8.467 12.887 2.618 1.00 0.00 C
784
+ ATOM 783 CB TYR A 99 7.653 13.971 0.515 1.00 0.00 C
785
+ ATOM 784 O TYR A 99 8.781 11.696 2.692 1.00 0.00 O
786
+ ATOM 785 CG TYR A 99 8.420 13.050 -0.403 1.00 0.00 C
787
+ ATOM 786 CD1 TYR A 99 7.825 11.908 -0.933 1.00 0.00 C
788
+ ATOM 787 CD2 TYR A 99 9.742 13.321 -0.741 1.00 0.00 C
789
+ ATOM 788 CE1 TYR A 99 8.528 11.056 -1.777 1.00 0.00 C
790
+ ATOM 789 CE2 TYR A 99 10.456 12.476 -1.585 1.00 0.00 C
791
+ ATOM 790 OH TYR A 99 10.542 10.507 -2.934 1.00 0.00 O
792
+ ATOM 791 CZ TYR A 99 9.840 11.348 -2.098 1.00 0.00 C
793
+ ATOM 792 N SER A 100 9.142 13.878 3.223 1.00 0.00 N
794
+ ATOM 793 CA SER A 100 10.342 13.589 4.003 1.00 0.00 C
795
+ ATOM 794 C SER A 100 10.026 12.685 5.189 1.00 0.00 C
796
+ ATOM 795 CB SER A 100 10.985 14.886 4.497 1.00 0.00 C
797
+ ATOM 796 O SER A 100 10.746 11.719 5.449 1.00 0.00 O
798
+ ATOM 797 OG SER A 100 11.459 15.659 3.407 1.00 0.00 O
799
+ ATOM 798 N LEU A 101 8.949 12.941 5.855 1.00 0.00 N
800
+ ATOM 799 CA LEU A 101 8.558 12.134 7.006 1.00 0.00 C
801
+ ATOM 800 C LEU A 101 8.165 10.726 6.573 1.00 0.00 C
802
+ ATOM 801 CB LEU A 101 7.397 12.793 7.754 1.00 0.00 C
803
+ ATOM 802 O LEU A 101 8.449 9.753 7.278 1.00 0.00 O
804
+ ATOM 803 CG LEU A 101 7.730 14.066 8.536 1.00 0.00 C
805
+ ATOM 804 CD1 LEU A 101 6.455 14.708 9.071 1.00 0.00 C
806
+ ATOM 805 CD2 LEU A 101 8.697 13.756 9.674 1.00 0.00 C
807
+ ATOM 806 N ALA A 102 7.434 10.657 5.495 1.00 0.00 N
808
+ ATOM 807 CA ALA A 102 7.047 9.341 4.994 1.00 0.00 C
809
+ ATOM 808 C ALA A 102 8.274 8.479 4.712 1.00 0.00 C
810
+ ATOM 809 CB ALA A 102 6.196 9.480 3.734 1.00 0.00 C
811
+ ATOM 810 O ALA A 102 8.297 7.292 5.043 1.00 0.00 O
812
+ ATOM 811 N LYS A 103 9.342 9.017 4.207 1.00 0.00 N
813
+ ATOM 812 CA LYS A 103 10.582 8.296 3.940 1.00 0.00 C
814
+ ATOM 813 C LYS A 103 11.268 7.882 5.239 1.00 0.00 C
815
+ ATOM 814 CB LYS A 103 11.529 9.151 3.096 1.00 0.00 C
816
+ ATOM 815 O LYS A 103 11.697 6.736 5.382 1.00 0.00 O
817
+ ATOM 816 CG LYS A 103 11.104 9.294 1.642 1.00 0.00 C
818
+ ATOM 817 CD LYS A 103 12.152 10.036 0.824 1.00 0.00 C
819
+ ATOM 818 CE LYS A 103 11.807 10.038 -0.659 1.00 0.00 C
820
+ ATOM 819 NZ LYS A 103 12.815 10.793 -1.462 1.00 0.00 N
821
+ ATOM 820 N GLU A 104 11.329 8.814 6.115 1.00 0.00 N
822
+ ATOM 821 CA GLU A 104 11.978 8.561 7.397 1.00 0.00 C
823
+ ATOM 822 C GLU A 104 11.267 7.452 8.167 1.00 0.00 C
824
+ ATOM 823 CB GLU A 104 12.022 9.840 8.238 1.00 0.00 C
825
+ ATOM 824 O GLU A 104 11.915 6.594 8.769 1.00 0.00 O
826
+ ATOM 825 CG GLU A 104 13.004 10.882 7.722 1.00 0.00 C
827
+ ATOM 826 CD GLU A 104 12.922 12.205 8.466 1.00 0.00 C
828
+ ATOM 827 OE1 GLU A 104 12.274 12.260 9.535 1.00 0.00 O
829
+ ATOM 828 OE2 GLU A 104 13.509 13.195 7.974 1.00 0.00 O
830
+ ATOM 829 N GLN A 105 9.944 7.515 8.060 1.00 0.00 N
831
+ ATOM 830 CA GLN A 105 9.124 6.574 8.815 1.00 0.00 C
832
+ ATOM 831 C GLN A 105 8.842 5.314 8.001 1.00 0.00 C
833
+ ATOM 832 CB GLN A 105 7.808 7.228 9.240 1.00 0.00 C
834
+ ATOM 833 O GLN A 105 8.102 4.434 8.446 1.00 0.00 O
835
+ ATOM 834 CG GLN A 105 7.988 8.421 10.169 1.00 0.00 C
836
+ ATOM 835 CD GLN A 105 6.677 9.112 10.497 1.00 0.00 C
837
+ ATOM 836 NE2 GLN A 105 6.755 10.382 10.877 1.00 0.00 N
838
+ ATOM 837 OE1 GLN A 105 5.603 8.510 10.407 1.00 0.00 O
839
+ ATOM 838 N ARG A 106 9.328 5.316 6.815 1.00 0.00 N
840
+ ATOM 839 CA ARG A 106 9.223 4.187 5.898 1.00 0.00 C
841
+ ATOM 840 C ARG A 106 7.764 3.837 5.624 1.00 0.00 C
842
+ ATOM 841 CB ARG A 106 9.957 2.967 6.459 1.00 0.00 C
843
+ ATOM 842 O ARG A 106 7.385 2.664 5.652 1.00 0.00 O
844
+ ATOM 843 CG ARG A 106 11.448 3.186 6.662 1.00 0.00 C
845
+ ATOM 844 CD ARG A 106 12.134 1.934 7.192 1.00 0.00 C
846
+ ATOM 845 NE ARG A 106 13.542 2.178 7.493 1.00 0.00 N
847
+ ATOM 846 NH1 ARG A 106 13.953 0.050 8.295 1.00 0.00 N
848
+ ATOM 847 NH2 ARG A 106 15.636 1.606 8.244 1.00 0.00 N
849
+ ATOM 848 CZ ARG A 106 14.374 1.278 8.010 1.00 0.00 C
850
+ ATOM 849 N LEU A 107 7.004 4.886 5.561 1.00 0.00 N
851
+ ATOM 850 CA LEU A 107 5.609 4.712 5.171 1.00 0.00 C
852
+ ATOM 851 C LEU A 107 5.458 4.765 3.654 1.00 0.00 C
853
+ ATOM 852 CB LEU A 107 4.733 5.787 5.819 1.00 0.00 C
854
+ ATOM 853 O LEU A 107 6.133 5.551 2.986 1.00 0.00 O
855
+ ATOM 854 CG LEU A 107 4.710 5.811 7.349 1.00 0.00 C
856
+ ATOM 855 CD1 LEU A 107 3.922 7.018 7.849 1.00 0.00 C
857
+ ATOM 856 CD2 LEU A 107 4.118 4.516 7.895 1.00 0.00 C
858
+ ATOM 857 N ASN A 108 4.545 3.934 3.157 1.00 0.00 N
859
+ ATOM 858 CA ASN A 108 4.278 3.872 1.724 1.00 0.00 C
860
+ ATOM 859 C ASN A 108 2.990 4.604 1.362 1.00 0.00 C
861
+ ATOM 860 CB ASN A 108 4.214 2.418 1.253 1.00 0.00 C
862
+ ATOM 861 O ASN A 108 1.895 4.147 1.697 1.00 0.00 O
863
+ ATOM 862 CG ASN A 108 4.096 2.297 -0.253 1.00 0.00 C
864
+ ATOM 863 ND2 ASN A 108 3.980 1.068 -0.743 1.00 0.00 N
865
+ ATOM 864 OD1 ASN A 108 4.108 3.300 -0.972 1.00 0.00 O
866
+ ATOM 865 N PHE A 109 3.134 5.727 0.771 1.00 0.00 N
867
+ ATOM 866 CA PHE A 109 1.986 6.477 0.274 1.00 0.00 C
868
+ ATOM 867 C PHE A 109 1.882 6.363 -1.242 1.00 0.00 C
869
+ ATOM 868 CB PHE A 109 2.087 7.950 0.683 1.00 0.00 C
870
+ ATOM 869 O PHE A 109 1.147 7.122 -1.878 1.00 0.00 O
871
+ ATOM 870 CG PHE A 109 1.724 8.206 2.122 1.00 0.00 C
872
+ ATOM 871 CD1 PHE A 109 0.443 8.621 2.467 1.00 0.00 C
873
+ ATOM 872 CD2 PHE A 109 2.664 8.033 3.128 1.00 0.00 C
874
+ ATOM 873 CE1 PHE A 109 0.104 8.858 3.796 1.00 0.00 C
875
+ ATOM 874 CE2 PHE A 109 2.334 8.268 4.460 1.00 0.00 C
876
+ ATOM 875 CZ PHE A 109 1.053 8.682 4.791 1.00 0.00 C
877
+ ATOM 876 N GLY A 110 2.600 5.303 -1.792 1.00 0.00 N
878
+ ATOM 877 CA GLY A 110 2.599 5.213 -3.243 1.00 0.00 C
879
+ ATOM 878 C GLY A 110 2.942 6.525 -3.921 1.00 0.00 C
880
+ ATOM 879 O GLY A 110 3.905 7.195 -3.540 1.00 0.00 O
881
+ ATOM 880 N ASP A 111 2.177 6.883 -4.959 1.00 0.00 N
882
+ ATOM 881 CA ASP A 111 2.445 8.088 -5.736 1.00 0.00 C
883
+ ATOM 882 C ASP A 111 1.605 9.262 -5.238 1.00 0.00 C
884
+ ATOM 883 CB ASP A 111 2.174 7.840 -7.221 1.00 0.00 C
885
+ ATOM 884 O ASP A 111 1.493 10.285 -5.916 1.00 0.00 O
886
+ ATOM 885 CG ASP A 111 2.884 8.831 -8.127 1.00 0.00 C
887
+ ATOM 886 OD1 ASP A 111 4.081 9.114 -7.902 1.00 0.00 O
888
+ ATOM 887 OD2 ASP A 111 2.241 9.336 -9.072 1.00 0.00 O
889
+ ATOM 888 N ASP A 112 0.897 9.137 -4.127 1.00 0.00 N
890
+ ATOM 889 CA ASP A 112 -0.034 10.171 -3.685 1.00 0.00 C
891
+ ATOM 890 C ASP A 112 0.698 11.476 -3.382 1.00 0.00 C
892
+ ATOM 891 CB ASP A 112 -0.808 9.704 -2.450 1.00 0.00 C
893
+ ATOM 892 O ASP A 112 0.341 12.531 -3.911 1.00 0.00 O
894
+ ATOM 893 CG ASP A 112 -1.871 8.668 -2.774 1.00 0.00 C
895
+ ATOM 894 OD1 ASP A 112 -2.165 8.449 -3.968 1.00 0.00 O
896
+ ATOM 895 OD2 ASP A 112 -2.421 8.069 -1.825 1.00 0.00 O
897
+ ATOM 896 N ILE A 113 1.801 11.339 -2.602 1.00 0.00 N
898
+ ATOM 897 CA ILE A 113 2.480 12.557 -2.174 1.00 0.00 C
899
+ ATOM 898 C ILE A 113 3.289 13.132 -3.334 1.00 0.00 C
900
+ ATOM 899 CB ILE A 113 3.399 12.294 -0.960 1.00 0.00 C
901
+ ATOM 900 O ILE A 113 3.193 14.324 -3.635 1.00 0.00 O
902
+ ATOM 901 CG1 ILE A 113 2.565 11.887 0.261 1.00 0.00 C
903
+ ATOM 902 CG2 ILE A 113 4.254 13.527 -0.652 1.00 0.00 C
904
+ ATOM 903 CD1 ILE A 113 3.397 11.477 1.470 1.00 0.00 C
905
+ ATOM 904 N PRO A 114 4.041 12.353 -4.092 1.00 0.00 N
906
+ ATOM 905 CA PRO A 114 4.741 12.917 -5.248 1.00 0.00 C
907
+ ATOM 906 C PRO A 114 3.790 13.548 -6.264 1.00 0.00 C
908
+ ATOM 907 CB PRO A 114 5.458 11.706 -5.852 1.00 0.00 C
909
+ ATOM 908 O PRO A 114 4.083 14.617 -6.807 1.00 0.00 O
910
+ ATOM 909 CG PRO A 114 5.703 10.792 -4.694 1.00 0.00 C
911
+ ATOM 910 CD PRO A 114 4.529 10.878 -3.762 1.00 0.00 C
912
+ ATOM 911 N SER A 115 2.701 12.906 -6.509 1.00 0.00 N
913
+ ATOM 912 CA SER A 115 1.726 13.467 -7.437 1.00 0.00 C
914
+ ATOM 913 C SER A 115 1.198 14.808 -6.939 1.00 0.00 C
915
+ ATOM 914 CB SER A 115 0.563 12.496 -7.645 1.00 0.00 C
916
+ ATOM 915 O SER A 115 1.079 15.761 -7.712 1.00 0.00 O
917
+ ATOM 916 OG SER A 115 -0.430 13.073 -8.477 1.00 0.00 O
918
+ ATOM 917 N ALA A 116 0.856 14.911 -5.719 1.00 0.00 N
919
+ ATOM 918 CA ALA A 116 0.368 16.163 -5.147 1.00 0.00 C
920
+ ATOM 919 C ALA A 116 1.427 17.258 -5.237 1.00 0.00 C
921
+ ATOM 920 CB ALA A 116 -0.056 15.956 -3.695 1.00 0.00 C
922
+ ATOM 921 O ALA A 116 1.110 18.416 -5.518 1.00 0.00 O
923
+ ATOM 922 N LEU A 117 2.688 16.878 -5.023 1.00 0.00 N
924
+ ATOM 923 CA LEU A 117 3.785 17.833 -5.130 1.00 0.00 C
925
+ ATOM 924 C LEU A 117 3.921 18.346 -6.560 1.00 0.00 C
926
+ ATOM 925 CB LEU A 117 5.100 17.193 -4.678 1.00 0.00 C
927
+ ATOM 926 O LEU A 117 4.083 19.549 -6.779 1.00 0.00 O
928
+ ATOM 927 CG LEU A 117 5.362 17.174 -3.172 1.00 0.00 C
929
+ ATOM 928 CD1 LEU A 117 6.521 16.237 -2.846 1.00 0.00 C
930
+ ATOM 929 CD2 LEU A 117 5.648 18.583 -2.661 1.00 0.00 C
931
+ ATOM 930 N ARG A 118 3.855 17.385 -7.486 1.00 0.00 N
932
+ ATOM 931 CA ARG A 118 3.947 17.792 -8.885 1.00 0.00 C
933
+ ATOM 932 C ARG A 118 2.825 18.759 -9.248 1.00 0.00 C
934
+ ATOM 933 CB ARG A 118 3.902 16.569 -9.804 1.00 0.00 C
935
+ ATOM 934 O ARG A 118 3.067 19.786 -9.886 1.00 0.00 O
936
+ ATOM 935 CG ARG A 118 5.187 15.755 -9.809 1.00 0.00 C
937
+ ATOM 936 CD ARG A 118 5.235 14.787 -10.983 1.00 0.00 C
938
+ ATOM 937 NE ARG A 118 4.134 13.829 -10.938 1.00 0.00 N
939
+ ATOM 938 NH1 ARG A 118 5.283 12.250 -9.706 1.00 0.00 N
940
+ ATOM 939 NH2 ARG A 118 3.121 11.854 -10.353 1.00 0.00 N
941
+ ATOM 940 CZ ARG A 118 4.182 12.646 -10.332 1.00 0.00 C
942
+ ATOM 941 N ILE A 119 1.648 18.451 -8.790 1.00 0.00 N
943
+ ATOM 942 CA ILE A 119 0.480 19.275 -9.077 1.00 0.00 C
944
+ ATOM 943 C ILE A 119 0.648 20.651 -8.437 1.00 0.00 C
945
+ ATOM 944 CB ILE A 119 -0.820 18.606 -8.576 1.00 0.00 C
946
+ ATOM 945 O ILE A 119 0.376 21.674 -9.070 1.00 0.00 O
947
+ ATOM 946 CG1 ILE A 119 -1.146 17.372 -9.425 1.00 0.00 C
948
+ ATOM 947 CG2 ILE A 119 -1.982 19.604 -8.593 1.00 0.00 C
949
+ ATOM 948 CD1 ILE A 119 -2.237 16.486 -8.837 1.00 0.00 C
950
+ ATOM 949 N ALA A 120 1.088 20.737 -7.219 1.00 0.00 N
951
+ ATOM 950 CA ALA A 120 1.265 21.999 -6.506 1.00 0.00 C
952
+ ATOM 951 C ALA A 120 2.305 22.877 -7.194 1.00 0.00 C
953
+ ATOM 952 CB ALA A 120 1.667 21.740 -5.055 1.00 0.00 C
954
+ ATOM 953 O ALA A 120 2.099 24.082 -7.358 1.00 0.00 O
955
+ ATOM 954 N LYS A 121 3.398 22.279 -7.618 1.00 0.00 N
956
+ ATOM 955 CA LYS A 121 4.454 23.034 -8.288 1.00 0.00 C
957
+ ATOM 956 C LYS A 121 3.976 23.574 -9.632 1.00 0.00 C
958
+ ATOM 957 CB LYS A 121 5.695 22.161 -8.484 1.00 0.00 C
959
+ ATOM 958 O LYS A 121 4.268 24.718 -9.987 1.00 0.00 O
960
+ ATOM 959 CG LYS A 121 6.442 21.849 -7.196 1.00 0.00 C
961
+ ATOM 960 CD LYS A 121 7.631 20.930 -7.447 1.00 0.00 C
962
+ ATOM 961 CE LYS A 121 8.394 20.638 -6.163 1.00 0.00 C
963
+ ATOM 962 NZ LYS A 121 9.541 19.711 -6.399 1.00 0.00 N
964
+ ATOM 963 N LYS A 122 3.258 22.697 -10.281 1.00 0.00 N
965
+ ATOM 964 CA LYS A 122 2.723 23.146 -11.562 1.00 0.00 C
966
+ ATOM 965 C LYS A 122 1.751 24.309 -11.375 1.00 0.00 C
967
+ ATOM 966 CB LYS A 122 2.025 21.994 -12.288 1.00 0.00 C
968
+ ATOM 967 O LYS A 122 1.818 25.303 -12.101 1.00 0.00 O
969
+ ATOM 968 CG LYS A 122 1.485 22.364 -13.661 1.00 0.00 C
970
+ ATOM 969 CD LYS A 122 0.888 21.155 -14.371 1.00 0.00 C
971
+ ATOM 970 CE LYS A 122 0.360 21.521 -15.752 1.00 0.00 C
972
+ ATOM 971 NZ LYS A 122 -0.187 20.330 -16.469 1.00 0.00 N
973
+ ATOM 972 N LYS A 123 0.875 24.228 -10.501 1.00 0.00 N
974
+ ATOM 973 CA LYS A 123 -0.096 25.290 -10.261 1.00 0.00 C
975
+ ATOM 974 C LYS A 123 0.592 26.568 -9.790 1.00 0.00 C
976
+ ATOM 975 CB LYS A 123 -1.135 24.845 -9.232 1.00 0.00 C
977
+ ATOM 976 O LYS A 123 0.173 27.673 -10.144 1.00 0.00 O
978
+ ATOM 977 CG LYS A 123 -2.136 23.829 -9.761 1.00 0.00 C
979
+ ATOM 978 CD LYS A 123 -3.235 23.543 -8.744 1.00 0.00 C
980
+ ATOM 979 CE LYS A 123 -4.315 22.641 -9.326 1.00 0.00 C
981
+ ATOM 980 NZ LYS A 123 -5.448 22.449 -8.373 1.00 0.00 N
982
+ ATOM 981 N ARG A 124 1.556 26.434 -8.982 1.00 0.00 N
983
+ ATOM 982 CA ARG A 124 2.338 27.593 -8.564 1.00 0.00 C
984
+ ATOM 983 C ARG A 124 2.990 28.275 -9.761 1.00 0.00 C
985
+ ATOM 984 CB ARG A 124 3.406 27.182 -7.548 1.00 0.00 C
986
+ ATOM 985 O ARG A 124 2.935 29.499 -9.891 1.00 0.00 O
987
+ ATOM 986 CG ARG A 124 4.183 28.352 -6.964 1.00 0.00 C
988
+ ATOM 987 CD ARG A 124 5.256 27.886 -5.991 1.00 0.00 C
989
+ ATOM 988 NE ARG A 124 6.004 29.011 -5.435 1.00 0.00 N
990
+ ATOM 989 NH1 ARG A 124 8.033 28.373 -6.338 1.00 0.00 N
991
+ ATOM 990 NH2 ARG A 124 7.886 30.272 -5.061 1.00 0.00 N
992
+ ATOM 991 CZ ARG A 124 7.306 29.216 -5.612 1.00 0.00 C
993
+ ATOM 992 N TRP A 125 3.580 27.471 -10.608 1.00 0.00 N
994
+ ATOM 993 CA TRP A 125 4.223 28.009 -11.802 1.00 0.00 C
995
+ ATOM 994 C TRP A 125 3.222 28.775 -12.661 1.00 0.00 C
996
+ ATOM 995 CB TRP A 125 4.863 26.884 -12.621 1.00 0.00 C
997
+ ATOM 996 O TRP A 125 3.510 29.883 -13.122 1.00 0.00 O
998
+ ATOM 997 CG TRP A 125 5.511 27.348 -13.891 1.00 0.00 C
999
+ ATOM 998 CD1 TRP A 125 4.993 27.277 -15.154 1.00 0.00 C
1000
+ ATOM 999 CD2 TRP A 125 6.801 27.953 -14.019 1.00 0.00 C
1001
+ ATOM 1000 CE2 TRP A 125 7.002 28.222 -15.392 1.00 0.00 C
1002
+ ATOM 1001 CE3 TRP A 125 7.809 28.292 -13.106 1.00 0.00 C
1003
+ ATOM 1002 NE1 TRP A 125 5.885 27.801 -16.061 1.00 0.00 N
1004
+ ATOM 1003 CH2 TRP A 125 9.140 29.140 -14.958 1.00 0.00 C
1005
+ ATOM 1004 CZ2 TRP A 125 8.171 28.818 -15.872 1.00 0.00 C
1006
+ ATOM 1005 CZ3 TRP A 125 8.971 28.884 -13.587 1.00 0.00 C
1007
+ ATOM 1006 N ASN A 126 2.070 28.182 -12.820 1.00 0.00 N
1008
+ ATOM 1007 CA ASN A 126 1.025 28.796 -13.632 1.00 0.00 C
1009
+ ATOM 1008 C ASN A 126 0.517 30.092 -13.006 1.00 0.00 C
1010
+ ATOM 1009 CB ASN A 126 -0.133 27.820 -13.846 1.00 0.00 C
1011
+ ATOM 1010 O ASN A 126 0.037 30.981 -13.712 1.00 0.00 O
1012
+ ATOM 1011 CG ASN A 126 0.222 26.691 -14.794 1.00 0.00 C
1013
+ ATOM 1012 ND2 ASN A 126 -0.540 25.605 -14.735 1.00 0.00 N
1014
+ ATOM 1013 OD1 ASN A 126 1.174 26.795 -15.572 1.00 0.00 O
1015
+ ATOM 1014 N SER A 127 0.588 30.254 -11.701 1.00 0.00 N
1016
+ ATOM 1015 CA SER A 127 0.087 31.441 -11.017 1.00 0.00 C
1017
+ ATOM 1016 C SER A 127 1.054 32.612 -11.160 1.00 0.00 C
1018
+ ATOM 1017 CB SER A 127 -0.151 31.145 -9.535 1.00 0.00 C
1019
+ ATOM 1018 O SER A 127 0.690 33.760 -10.899 1.00 0.00 O
1020
+ ATOM 1019 OG SER A 127 1.078 31.070 -8.833 1.00 0.00 O
1021
+ ATOM 1020 N ILE A 128 2.277 32.328 -11.627 1.00 0.00 N
1022
+ ATOM 1021 CA ILE A 128 3.275 33.372 -11.835 1.00 0.00 C
1023
+ ATOM 1022 C ILE A 128 3.216 33.862 -13.280 1.00 0.00 C
1024
+ ATOM 1023 CB ILE A 128 4.696 32.872 -11.495 1.00 0.00 C
1025
+ ATOM 1024 O ILE A 128 3.307 35.064 -13.539 1.00 0.00 O
1026
+ ATOM 1025 CG1 ILE A 128 4.768 32.421 -10.031 1.00 0.00 C
1027
+ ATOM 1026 CG2 ILE A 128 5.735 33.959 -11.785 1.00 0.00 C
1028
+ ATOM 1027 CD1 ILE A 128 6.017 31.620 -9.691 1.00 0.00 C
1029
+ ATOM 1028 OXT ILE A 128 3.097 32.719 -13.613 1.00 0.00 O
1030
+ TER 1029 ILE A 128
1031
+ END
6nsv/6nsv_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nsv/6nsv_rdkit_ligand.pdb ADDED
@@ -0,0 +1,148 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6nsv_ligand
2
+ HETATM 1 C1 UNL 1 -5.616 -1.994 0.620 1.00 0.00 C
3
+ HETATM 2 O1 UNL 1 -6.164 -0.864 0.849 1.00 0.00 O
4
+ HETATM 3 C2 UNL 1 -6.509 -3.174 0.514 1.00 0.00 C
5
+ HETATM 4 N1 UNL 1 -4.213 -2.116 0.475 1.00 0.00 N
6
+ HETATM 5 C3 UNL 1 -3.409 -0.909 0.597 1.00 0.00 C
7
+ HETATM 6 C4 UNL 1 -2.817 -0.578 -0.717 1.00 0.00 C
8
+ HETATM 7 O2 UNL 1 -2.943 -1.348 -1.722 1.00 0.00 O
9
+ HETATM 8 C5 UNL 1 -2.346 -1.027 1.620 1.00 0.00 C
10
+ HETATM 9 C6 UNL 1 -2.786 -1.283 3.026 1.00 0.00 C
11
+ HETATM 10 C7 UNL 1 -3.566 -2.557 3.202 1.00 0.00 C
12
+ HETATM 11 C8 UNL 1 -1.506 -1.447 3.872 1.00 0.00 C
13
+ HETATM 12 N2 UNL 1 -2.077 0.632 -0.934 1.00 0.00 N
14
+ HETATM 13 C9 UNL 1 -1.547 0.904 -2.256 1.00 0.00 C
15
+ HETATM 14 C10 UNL 1 -0.162 1.328 -2.221 1.00 0.00 C
16
+ HETATM 15 O3 UNL 1 0.522 1.519 -3.278 1.00 0.00 O
17
+ HETATM 16 C11 UNL 1 -2.316 2.116 -2.849 1.00 0.00 C
18
+ HETATM 17 C12 UNL 1 -3.741 1.824 -2.949 1.00 0.00 C
19
+ HETATM 18 C13 UNL 1 -4.741 2.237 -2.121 1.00 0.00 C
20
+ HETATM 19 C14 UNL 1 -4.350 1.042 -3.924 1.00 0.00 C
21
+ HETATM 20 N3 UNL 1 -5.911 1.729 -2.574 1.00 0.00 N
22
+ HETATM 21 C15 UNL 1 -5.701 0.995 -3.674 1.00 0.00 C
23
+ HETATM 22 C16 UNL 1 -3.881 0.350 -5.027 1.00 0.00 C
24
+ HETATM 23 C17 UNL 1 -6.581 0.290 -4.478 1.00 0.00 C
25
+ HETATM 24 C18 UNL 1 -4.759 -0.363 -5.844 1.00 0.00 C
26
+ HETATM 25 C19 UNL 1 -6.098 -0.393 -5.572 1.00 0.00 C
27
+ HETATM 26 N4 UNL 1 0.518 1.562 -0.993 1.00 0.00 N
28
+ HETATM 27 C20 UNL 1 1.901 1.993 -0.941 1.00 0.00 C
29
+ HETATM 28 C21 UNL 1 2.742 1.182 -0.122 1.00 0.00 C
30
+ HETATM 29 O4 UNL 1 4.033 1.367 -0.298 1.00 0.00 O
31
+ HETATM 30 C22 UNL 1 1.866 3.470 -0.826 1.00 0.00 C
32
+ HETATM 31 C23 UNL 1 3.135 4.188 -0.679 1.00 0.00 C
33
+ HETATM 32 C24 UNL 1 3.942 4.751 -1.659 1.00 0.00 C
34
+ HETATM 33 C25 UNL 1 3.804 4.438 0.525 1.00 0.00 C
35
+ HETATM 34 N5 UNL 1 5.027 5.303 -1.071 1.00 0.00 N
36
+ HETATM 35 C26 UNL 1 4.968 5.128 0.253 1.00 0.00 C
37
+ HETATM 36 C27 UNL 1 3.469 4.133 1.796 1.00 0.00 C
38
+ HETATM 37 C28 UNL 1 5.807 5.515 1.294 1.00 0.00 C
39
+ HETATM 38 C29 UNL 1 4.270 4.494 2.890 1.00 0.00 C
40
+ HETATM 39 C30 UNL 1 5.417 5.180 2.554 1.00 0.00 C
41
+ HETATM 40 N6 UNL 1 2.466 0.201 0.843 1.00 0.00 N
42
+ HETATM 41 C31 UNL 1 3.562 -0.688 1.402 1.00 0.00 C
43
+ HETATM 42 C32 UNL 1 3.428 -2.004 0.778 1.00 0.00 C
44
+ HETATM 43 O5 UNL 1 2.457 -2.221 -0.008 1.00 0.00 O
45
+ HETATM 44 C33 UNL 1 3.213 -0.671 2.851 1.00 0.00 C
46
+ HETATM 45 C34 UNL 1 1.721 -0.881 2.800 1.00 0.00 C
47
+ HETATM 46 C35 UNL 1 1.277 -0.194 1.530 1.00 0.00 C
48
+ HETATM 47 N7 UNL 1 4.332 -3.052 1.008 1.00 0.00 N
49
+ HETATM 48 C36 UNL 1 4.174 -4.358 0.386 1.00 0.00 C
50
+ HETATM 49 C37 UNL 1 4.067 -5.340 1.493 1.00 0.00 C
51
+ HETATM 50 O6 UNL 1 4.570 -5.077 2.777 1.00 0.00 O1-
52
+ HETATM 51 C38 UNL 1 5.259 -4.768 -0.541 1.00 0.00 C
53
+ HETATM 52 C39 UNL 1 6.558 -4.858 0.130 1.00 0.00 C
54
+ HETATM 53 O7 UNL 1 7.722 -5.272 -0.524 1.00 0.00 O1-
55
+ HETATM 54 O8 UNL 1 6.726 -4.566 1.367 1.00 0.00 O
56
+ HETATM 55 O9 UNL 1 3.513 -6.479 1.349 1.00 0.00 O
57
+ HETATM 56 H1 UNL 1 -7.097 -3.159 -0.410 1.00 0.00 H
58
+ HETATM 57 H2 UNL 1 -5.908 -4.108 0.629 1.00 0.00 H
59
+ HETATM 58 H3 UNL 1 -7.251 -3.186 1.367 1.00 0.00 H
60
+ HETATM 59 H4 UNL 1 -3.830 -3.052 0.282 1.00 0.00 H
61
+ HETATM 60 H5 UNL 1 -4.109 -0.074 0.828 1.00 0.00 H
62
+ HETATM 61 H6 UNL 1 -1.567 -1.777 1.368 1.00 0.00 H
63
+ HETATM 62 H7 UNL 1 -1.786 -0.052 1.636 1.00 0.00 H
64
+ HETATM 63 H8 UNL 1 -3.293 -0.411 3.494 1.00 0.00 H
65
+ HETATM 64 H9 UNL 1 -3.299 -2.949 4.239 1.00 0.00 H
66
+ HETATM 65 H10 UNL 1 -3.286 -3.361 2.528 1.00 0.00 H
67
+ HETATM 66 H11 UNL 1 -4.656 -2.353 3.292 1.00 0.00 H
68
+ HETATM 67 H12 UNL 1 -1.843 -1.920 4.820 1.00 0.00 H
69
+ HETATM 68 H13 UNL 1 -1.113 -0.444 4.118 1.00 0.00 H
70
+ HETATM 69 H14 UNL 1 -0.792 -2.133 3.403 1.00 0.00 H
71
+ HETATM 70 H15 UNL 1 -1.977 1.253 -0.105 1.00 0.00 H
72
+ HETATM 71 H16 UNL 1 -1.716 0.028 -2.936 1.00 0.00 H
73
+ HETATM 72 H17 UNL 1 -2.040 2.976 -2.242 1.00 0.00 H
74
+ HETATM 73 H18 UNL 1 -1.889 2.324 -3.871 1.00 0.00 H
75
+ HETATM 74 H19 UNL 1 -4.622 2.858 -1.252 1.00 0.00 H
76
+ HETATM 75 H20 UNL 1 -6.819 1.911 -2.098 1.00 0.00 H
77
+ HETATM 76 H21 UNL 1 -2.845 0.364 -5.253 1.00 0.00 H
78
+ HETATM 77 H22 UNL 1 -7.638 0.263 -4.264 1.00 0.00 H
79
+ HETATM 78 H23 UNL 1 -4.401 -0.902 -6.705 1.00 0.00 H
80
+ HETATM 79 H24 UNL 1 -6.821 -0.945 -6.192 1.00 0.00 H
81
+ HETATM 80 H25 UNL 1 -0.003 1.427 -0.111 1.00 0.00 H
82
+ HETATM 81 H26 UNL 1 2.252 1.834 -2.076 1.00 0.00 H
83
+ HETATM 82 H27 UNL 1 1.084 3.799 -0.133 1.00 0.00 H
84
+ HETATM 83 H28 UNL 1 1.456 3.882 -1.838 1.00 0.00 H
85
+ HETATM 84 H29 UNL 1 3.695 4.723 -2.724 1.00 0.00 H
86
+ HETATM 85 H30 UNL 1 5.818 5.802 -1.552 1.00 0.00 H
87
+ HETATM 86 H31 UNL 1 2.545 3.582 2.021 1.00 0.00 H
88
+ HETATM 87 H32 UNL 1 6.714 6.048 1.118 1.00 0.00 H
89
+ HETATM 88 H33 UNL 1 3.967 4.228 3.877 1.00 0.00 H
90
+ HETATM 89 H34 UNL 1 6.039 5.460 3.411 1.00 0.00 H
91
+ HETATM 90 H35 UNL 1 4.530 -0.256 1.212 1.00 0.00 H
92
+ HETATM 91 H36 UNL 1 3.450 0.265 3.355 1.00 0.00 H
93
+ HETATM 92 H37 UNL 1 3.724 -1.485 3.424 1.00 0.00 H
94
+ HETATM 93 H38 UNL 1 1.459 -1.961 2.702 1.00 0.00 H
95
+ HETATM 94 H39 UNL 1 1.231 -0.468 3.713 1.00 0.00 H
96
+ HETATM 95 H40 UNL 1 0.638 0.661 1.893 1.00 0.00 H
97
+ HETATM 96 H41 UNL 1 0.645 -0.893 0.922 1.00 0.00 H
98
+ HETATM 97 H42 UNL 1 5.138 -2.905 1.634 1.00 0.00 H
99
+ HETATM 98 H43 UNL 1 3.177 -4.306 -0.154 1.00 0.00 H
100
+ HETATM 99 H44 UNL 1 5.013 -5.812 -0.894 1.00 0.00 H
101
+ HETATM 100 H45 UNL 1 5.300 -4.162 -1.474 1.00 0.00 H
102
+ CONECT 1 2 2 3 4
103
+ CONECT 3 56 57 58
104
+ CONECT 4 5 59
105
+ CONECT 5 6 8 60
106
+ CONECT 6 7 7 12
107
+ CONECT 8 9 61 62
108
+ CONECT 9 10 11 63
109
+ CONECT 10 64 65 66
110
+ CONECT 11 67 68 69
111
+ CONECT 12 13 70
112
+ CONECT 13 14 16 71
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133
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134
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135
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141
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+ CONECT 47 48 97
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+ CONECT 49 50 55 55
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+ CONECT 51 52 99 100
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+ CONECT 52 53 54 54
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+ END
6nt2/6nt2_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:12:04 2021
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+ ###
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6nt2/6nt2_ligand.sdf ADDED
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+ M END
137
+ $$$$
6nt2/6nt2_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nt2/6nt2_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nt2/6nt2_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nt2/6nt2_rdkit_ligand.pdb ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6nt2_ligand
2
+ HETATM 1 C1 UNL 1 -6.433 -1.782 0.918 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -5.362 -0.789 1.277 1.00 0.00 C
4
+ HETATM 3 O1 UNL 1 -4.384 -0.835 0.293 1.00 0.00 O
5
+ HETATM 4 C3 UNL 1 -3.408 0.091 0.649 1.00 0.00 C
6
+ HETATM 5 C4 UNL 1 -2.273 0.111 -0.391 1.00 0.00 C
7
+ HETATM 6 C5 UNL 1 -2.990 0.511 -1.686 1.00 0.00 C
8
+ HETATM 7 O2 UNL 1 -3.673 1.625 -1.747 1.00 0.00 O
9
+ HETATM 8 C6 UNL 1 -3.214 2.859 -1.552 1.00 0.00 C
10
+ HETATM 9 C7 UNL 1 -4.326 3.912 -1.782 1.00 0.00 C
11
+ HETATM 10 C8 UNL 1 -1.266 1.058 0.021 1.00 0.00 C
12
+ HETATM 11 C9 UNL 1 0.150 0.567 0.287 1.00 0.00 C
13
+ HETATM 12 C10 UNL 1 -1.887 -1.336 -0.523 1.00 0.00 C
14
+ HETATM 13 C11 UNL 1 -0.421 -1.639 -0.381 1.00 0.00 C
15
+ HETATM 14 C12 UNL 1 0.069 -0.828 0.789 1.00 0.00 C
16
+ HETATM 15 C13 UNL 1 1.177 -1.354 1.550 1.00 0.00 C
17
+ HETATM 16 N1 UNL 1 1.268 -1.237 2.915 1.00 0.00 N
18
+ HETATM 17 N2 UNL 1 2.349 -1.805 3.344 1.00 0.00 N
19
+ HETATM 18 C14 UNL 1 3.055 -2.334 2.337 1.00 0.00 C
20
+ HETATM 19 C15 UNL 1 2.292 -2.038 1.182 1.00 0.00 C
21
+ HETATM 20 C16 UNL 1 2.756 -2.438 -0.136 1.00 0.00 C
22
+ HETATM 21 N3 UNL 1 3.427 -1.345 -0.810 1.00 0.00 N1+
23
+ HETATM 22 C17 UNL 1 2.879 -1.060 -2.122 1.00 0.00 C
24
+ HETATM 23 C18 UNL 1 3.610 -0.167 0.006 1.00 0.00 C
25
+ HETATM 24 C19 UNL 1 5.027 0.370 -0.043 1.00 0.00 C
26
+ HETATM 25 N4 UNL 1 5.047 1.548 0.824 1.00 0.00 N1+
27
+ HETATM 26 C20 UNL 1 6.414 2.072 0.929 1.00 0.00 C
28
+ HETATM 27 H1 UNL 1 -7.020 -2.117 1.801 1.00 0.00 H
29
+ HETATM 28 H2 UNL 1 -5.919 -2.663 0.457 1.00 0.00 H
30
+ HETATM 29 H3 UNL 1 -7.111 -1.373 0.145 1.00 0.00 H
31
+ HETATM 30 H4 UNL 1 -5.755 0.239 1.394 1.00 0.00 H
32
+ HETATM 31 H5 UNL 1 -4.936 -1.070 2.281 1.00 0.00 H
33
+ HETATM 32 H6 UNL 1 -3.852 1.122 0.608 1.00 0.00 H
34
+ HETATM 33 H7 UNL 1 -2.979 -0.037 1.639 1.00 0.00 H
35
+ HETATM 34 H8 UNL 1 -3.702 -0.360 -1.913 1.00 0.00 H
36
+ HETATM 35 H9 UNL 1 -2.250 0.409 -2.544 1.00 0.00 H
37
+ HETATM 36 H10 UNL 1 -2.381 3.227 -2.175 1.00 0.00 H
38
+ HETATM 37 H11 UNL 1 -2.962 3.053 -0.459 1.00 0.00 H
39
+ HETATM 38 H12 UNL 1 -5.169 3.748 -1.098 1.00 0.00 H
40
+ HETATM 39 H13 UNL 1 -4.612 3.958 -2.841 1.00 0.00 H
41
+ HETATM 40 H14 UNL 1 -3.863 4.882 -1.508 1.00 0.00 H
42
+ HETATM 41 H15 UNL 1 -1.116 1.831 -0.799 1.00 0.00 H
43
+ HETATM 42 H16 UNL 1 -1.549 1.702 0.911 1.00 0.00 H
44
+ HETATM 43 H17 UNL 1 0.617 1.281 0.964 1.00 0.00 H
45
+ HETATM 44 H18 UNL 1 0.636 0.585 -0.740 1.00 0.00 H
46
+ HETATM 45 H19 UNL 1 -2.410 -1.995 0.196 1.00 0.00 H
47
+ HETATM 46 H20 UNL 1 -2.186 -1.691 -1.527 1.00 0.00 H
48
+ HETATM 47 H21 UNL 1 0.136 -1.434 -1.318 1.00 0.00 H
49
+ HETATM 48 H22 UNL 1 -0.296 -2.703 -0.140 1.00 0.00 H
50
+ HETATM 49 H23 UNL 1 -0.826 -0.829 1.501 1.00 0.00 H
51
+ HETATM 50 H24 UNL 1 0.570 -0.762 3.514 1.00 0.00 H
52
+ HETATM 51 H25 UNL 1 4.000 -2.871 2.375 1.00 0.00 H
53
+ HETATM 52 H26 UNL 1 1.974 -2.779 -0.847 1.00 0.00 H
54
+ HETATM 53 H27 UNL 1 3.510 -3.277 -0.015 1.00 0.00 H
55
+ HETATM 54 H28 UNL 1 4.446 -1.644 -1.033 1.00 0.00 H
56
+ HETATM 55 H29 UNL 1 3.681 -1.110 -2.913 1.00 0.00 H
57
+ HETATM 56 H30 UNL 1 2.367 -0.104 -2.208 1.00 0.00 H
58
+ HETATM 57 H31 UNL 1 2.209 -1.932 -2.381 1.00 0.00 H
59
+ HETATM 58 H32 UNL 1 3.279 -0.268 1.047 1.00 0.00 H
60
+ HETATM 59 H33 UNL 1 2.985 0.644 -0.473 1.00 0.00 H
61
+ HETATM 60 H34 UNL 1 5.278 0.707 -1.070 1.00 0.00 H
62
+ HETATM 61 H35 UNL 1 5.783 -0.355 0.266 1.00 0.00 H
63
+ HETATM 62 H36 UNL 1 4.458 2.305 0.460 1.00 0.00 H
64
+ HETATM 63 H37 UNL 1 4.726 1.328 1.783 1.00 0.00 H
65
+ HETATM 64 H38 UNL 1 7.159 1.245 0.990 1.00 0.00 H
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+ HETATM 65 H39 UNL 1 6.536 2.692 1.826 1.00 0.00 H
67
+ HETATM 66 H40 UNL 1 6.661 2.678 0.018 1.00 0.00 H
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+ CONECT 1 2 27 28 29
69
+ CONECT 2 3 30 31
70
+ CONECT 3 4
71
+ CONECT 4 5 32 33
72
+ CONECT 5 6 10 12
73
+ CONECT 6 7 34 35
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+ CONECT 7 8
75
+ CONECT 8 9 36 37
76
+ CONECT 9 38 39 40
77
+ CONECT 10 11 41 42
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+ CONECT 11 14 43 44
79
+ CONECT 12 13 45 46
80
+ CONECT 13 14 47 48
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+ CONECT 14 15 49
82
+ CONECT 15 16 19 19
83
+ CONECT 16 17 50
84
+ CONECT 17 18 18
85
+ CONECT 18 19 51
86
+ CONECT 19 20
87
+ CONECT 20 21 52 53
88
+ CONECT 21 22 23 54
89
+ CONECT 22 55 56 57
90
+ CONECT 23 24 58 59
91
+ CONECT 24 25 60 61
92
+ CONECT 25 26 62 63
93
+ CONECT 26 64 65 66
94
+ END
6nv7/6nv7_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:23 2021
3
+ ###
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+
5
+ @<TRIPOS>MOLECULE
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+ 6nv7_ligand
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6nv7/6nv7_ligand.sdf ADDED
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+ M END
190
+ $$$$
6nv7/6nv7_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nv7/6nv7_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nv7/6nv7_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nv7/6nv7_rdkit_ligand.pdb ADDED
@@ -0,0 +1,133 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6nv7_ligand
2
+ HETATM 1 C1 UNL 1 8.592 2.084 0.983 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 9.252 1.455 -0.235 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -2.613 -0.596 2.273 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.963 -0.632 2.511 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -4.782 -1.528 3.388 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -4.073 -2.888 1.603 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -2.703 -3.827 -0.152 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -0.572 -4.975 -0.225 1.00 0.00 C
10
+ HETATM 9 O1 UNL 1 -0.419 1.780 0.673 1.00 0.00 O
11
+ HETATM 10 C9 UNL 1 -0.730 0.483 0.831 1.00 0.00 C
12
+ HETATM 11 N1 UNL 1 0.370 -0.297 0.484 1.00 0.00 N
13
+ HETATM 12 C10 UNL 1 0.866 -1.026 -0.605 1.00 0.00 C
14
+ HETATM 13 C11 UNL 1 -0.027 -1.620 -1.640 1.00 0.00 C
15
+ HETATM 14 C12 UNL 1 1.994 -0.290 -1.379 1.00 0.00 C
16
+ HETATM 15 N2 UNL 1 3.060 -0.064 -0.464 1.00 0.00 N1+
17
+ HETATM 16 C13 UNL 1 4.190 0.658 -0.906 1.00 0.00 C
18
+ HETATM 17 C14 UNL 1 4.927 0.128 -2.086 1.00 0.00 C
19
+ HETATM 18 O2 UNL 1 5.405 -1.181 -1.871 1.00 0.00 O
20
+ HETATM 19 C15 UNL 1 4.207 0.264 -3.398 1.00 0.00 C
21
+ HETATM 20 C16 UNL 1 5.172 0.652 0.243 1.00 0.00 C
22
+ HETATM 21 N3 UNL 1 6.417 1.330 0.153 1.00 0.00 N
23
+ HETATM 22 C17 UNL 1 7.350 1.302 1.289 1.00 0.00 C
24
+ HETATM 23 C18 UNL 1 8.149 3.514 0.658 1.00 0.00 C
25
+ HETATM 24 O3 UNL 1 4.940 0.052 1.325 1.00 0.00 O
26
+ HETATM 25 C19 UNL 1 -2.110 0.251 1.315 1.00 0.00 C
27
+ HETATM 26 C20 UNL 1 -5.088 -2.885 2.665 1.00 0.00 C
28
+ HETATM 27 C21 UNL 1 -4.065 -3.990 0.573 1.00 0.00 C
29
+ HETATM 28 C22 UNL 1 -1.903 -4.936 0.113 1.00 0.00 C
30
+ HETATM 29 C23 UNL 1 -0.103 -3.846 -0.835 1.00 0.00 C
31
+ HETATM 30 C24 UNL 1 -0.895 -2.708 -1.116 1.00 0.00 C
32
+ HETATM 31 C25 UNL 1 -2.241 -2.700 -0.771 1.00 0.00 C
33
+ HETATM 32 C26 UNL 1 -4.809 0.219 1.760 1.00 0.00 C
34
+ HETATM 33 C27 UNL 1 -4.374 1.084 0.800 1.00 0.00 C
35
+ HETATM 34 N4 UNL 1 -5.239 1.926 0.055 1.00 0.00 N
36
+ HETATM 35 C28 UNL 1 -5.557 3.252 0.457 1.00 0.00 C
37
+ HETATM 36 C29 UNL 1 -4.537 4.271 0.078 1.00 0.00 C
38
+ HETATM 37 C30 UNL 1 -4.252 4.395 -1.378 1.00 0.00 C
39
+ HETATM 38 S1 UNL 1 -5.911 1.302 -1.424 1.00 0.00 S
40
+ HETATM 39 O4 UNL 1 -4.728 0.940 -2.311 1.00 0.00 O
41
+ HETATM 40 C31 UNL 1 -6.924 -0.125 -1.145 1.00 0.00 C
42
+ HETATM 41 O5 UNL 1 -6.722 2.319 -2.151 1.00 0.00 O
43
+ HETATM 42 C32 UNL 1 -3.016 1.073 0.603 1.00 0.00 C
44
+ HETATM 43 H1 UNL 1 9.288 2.078 1.822 1.00 0.00 H
45
+ HETATM 44 H2 UNL 1 10.344 1.415 -0.110 1.00 0.00 H
46
+ HETATM 45 H3 UNL 1 8.883 0.408 -0.380 1.00 0.00 H
47
+ HETATM 46 H4 UNL 1 8.937 2.036 -1.112 1.00 0.00 H
48
+ HETATM 47 H5 UNL 1 -1.886 -1.249 2.898 1.00 0.00 H
49
+ HETATM 48 H6 UNL 1 -5.813 -1.116 3.516 1.00 0.00 H
50
+ HETATM 49 H7 UNL 1 -4.426 -1.786 4.379 1.00 0.00 H
51
+ HETATM 50 H8 UNL 1 -3.022 -2.976 2.061 1.00 0.00 H
52
+ HETATM 51 H9 UNL 1 -4.066 -1.898 1.041 1.00 0.00 H
53
+ HETATM 52 H10 UNL 1 0.051 -5.838 -0.023 1.00 0.00 H
54
+ HETATM 53 H11 UNL 1 1.096 -0.346 1.341 1.00 0.00 H
55
+ HETATM 54 H12 UNL 1 1.460 -1.933 -0.219 1.00 0.00 H
56
+ HETATM 55 H13 UNL 1 0.723 -2.169 -2.345 1.00 0.00 H
57
+ HETATM 56 H14 UNL 1 -0.360 -0.835 -2.274 1.00 0.00 H
58
+ HETATM 57 H15 UNL 1 1.613 0.687 -1.726 1.00 0.00 H
59
+ HETATM 58 H16 UNL 1 2.310 -0.951 -2.193 1.00 0.00 H
60
+ HETATM 59 H17 UNL 1 3.411 -1.024 -0.161 1.00 0.00 H
61
+ HETATM 60 H18 UNL 1 2.745 0.367 0.440 1.00 0.00 H
62
+ HETATM 61 H19 UNL 1 3.931 1.731 -1.146 1.00 0.00 H
63
+ HETATM 62 H20 UNL 1 5.890 0.723 -2.221 1.00 0.00 H
64
+ HETATM 63 H21 UNL 1 6.283 -1.338 -2.288 1.00 0.00 H
65
+ HETATM 64 H22 UNL 1 4.051 -0.775 -3.811 1.00 0.00 H
66
+ HETATM 65 H23 UNL 1 3.304 0.874 -3.372 1.00 0.00 H
67
+ HETATM 66 H24 UNL 1 4.855 0.743 -4.192 1.00 0.00 H
68
+ HETATM 67 H25 UNL 1 6.669 1.843 -0.707 1.00 0.00 H
69
+ HETATM 68 H26 UNL 1 6.840 1.722 2.202 1.00 0.00 H
70
+ HETATM 69 H27 UNL 1 7.580 0.252 1.535 1.00 0.00 H
71
+ HETATM 70 H28 UNL 1 8.963 4.173 1.037 1.00 0.00 H
72
+ HETATM 71 H29 UNL 1 7.191 3.748 1.175 1.00 0.00 H
73
+ HETATM 72 H30 UNL 1 8.008 3.612 -0.419 1.00 0.00 H
74
+ HETATM 73 H31 UNL 1 -6.121 -2.899 2.299 1.00 0.00 H
75
+ HETATM 74 H32 UNL 1 -4.992 -3.643 3.433 1.00 0.00 H
76
+ HETATM 75 H33 UNL 1 -4.084 -4.917 1.179 1.00 0.00 H
77
+ HETATM 76 H34 UNL 1 -4.914 -4.068 -0.088 1.00 0.00 H
78
+ HETATM 77 H35 UNL 1 -2.299 -5.843 0.604 1.00 0.00 H
79
+ HETATM 78 H36 UNL 1 0.969 -3.879 -1.102 1.00 0.00 H
80
+ HETATM 79 H37 UNL 1 -2.883 -1.812 -1.082 1.00 0.00 H
81
+ HETATM 80 H38 UNL 1 -5.903 0.175 1.972 1.00 0.00 H
82
+ HETATM 81 H39 UNL 1 -5.735 3.358 1.550 1.00 0.00 H
83
+ HETATM 82 H40 UNL 1 -6.521 3.543 -0.021 1.00 0.00 H
84
+ HETATM 83 H41 UNL 1 -3.558 4.071 0.598 1.00 0.00 H
85
+ HETATM 84 H42 UNL 1 -4.820 5.301 0.436 1.00 0.00 H
86
+ HETATM 85 H43 UNL 1 -3.523 5.220 -1.548 1.00 0.00 H
87
+ HETATM 86 H44 UNL 1 -3.804 3.466 -1.788 1.00 0.00 H
88
+ HETATM 87 H45 UNL 1 -5.161 4.683 -1.944 1.00 0.00 H
89
+ HETATM 88 H46 UNL 1 -7.881 -0.071 -1.704 1.00 0.00 H
90
+ HETATM 89 H47 UNL 1 -7.108 -0.204 -0.054 1.00 0.00 H
91
+ HETATM 90 H48 UNL 1 -6.416 -1.061 -1.457 1.00 0.00 H
92
+ HETATM 91 H49 UNL 1 -2.638 1.781 -0.171 1.00 0.00 H
93
+ CONECT 1 2 22 23 43
94
+ CONECT 2 44 45 46
95
+ CONECT 3 4 4 25 47
96
+ CONECT 4 5 32
97
+ CONECT 5 26 48 49
98
+ CONECT 6 26 27 50 51
99
+ CONECT 7 27 28 28 31
100
+ CONECT 8 28 29 29 52
101
+ CONECT 9 10 10
102
+ CONECT 10 11 25
103
+ CONECT 11 12 53
104
+ CONECT 12 13 14 54
105
+ CONECT 13 30 55 56
106
+ CONECT 14 15 57 58
107
+ CONECT 15 16 59 60
108
+ CONECT 16 17 20 61
109
+ CONECT 17 18 19 62
110
+ CONECT 18 63
111
+ CONECT 19 64 65 66
112
+ CONECT 20 21 24 24
113
+ CONECT 21 22 67
114
+ CONECT 22 68 69
115
+ CONECT 23 70 71 72
116
+ CONECT 25 42 42
117
+ CONECT 26 73 74
118
+ CONECT 27 75 76
119
+ CONECT 28 77
120
+ CONECT 29 30 78
121
+ CONECT 30 31 31
122
+ CONECT 31 79
123
+ CONECT 32 33 33 80
124
+ CONECT 33 34 42
125
+ CONECT 34 35 38
126
+ CONECT 35 36 81 82
127
+ CONECT 36 37 83 84
128
+ CONECT 37 85 86 87
129
+ CONECT 38 39 39 40 41
130
+ CONECT 38 41
131
+ CONECT 40 88 89 90
132
+ CONECT 42 91
133
+ END
6nv9/6nv9_ligand.mol2 ADDED
@@ -0,0 +1,212 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:24 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6nv9_ligand
7
+ 97 99 1 0 0
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+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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+ 5 C05 1.0930 -17.5190 30.5760 C.ar 1 L3M -0.0536
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+ 6 C06 0.9110 -16.5010 29.4220 C.3 1 L3M -0.0220
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+ 12 C12 -2.5770 -14.3330 33.3980 C.ar 1 L3M -0.0752
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27
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30
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32
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34
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118
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120
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122
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123
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+ $$$$
6nv9/6nv9_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nv9/6nv9_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nv9/6nv9_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nv9/6nv9_rdkit_ligand.pdb ADDED
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+ COMPND 6nv9_ligand
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20
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111
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112
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113
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114
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115
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116
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118
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123
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128
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134
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135
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137
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138
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139
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140
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142
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143
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144
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145
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146
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147
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148
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149
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151
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153
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154
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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+ 41 93 1 0 0 0
196
+ 41 94 1 0 0 0
197
+ 41 95 1 0 0 0
198
+ 43 96 1 0 0 0
199
+ M END
200
+ $$$$
6nw3/6nw3_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nw3/6nw3_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nw3/6nw3_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nw3/6nw3_rdkit_ligand.pdb ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6nw3_ligand
2
+ HETATM 1 C1 UNL 1 2.765 3.906 0.327 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 3.359 3.962 -0.960 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 2.664 3.738 -2.117 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 1.340 3.450 -1.940 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 0.700 3.382 -0.684 1.00 0.00 C
7
+ HETATM 6 O1 UNL 1 0.104 -1.514 -1.709 1.00 0.00 O
8
+ HETATM 7 C6 UNL 1 0.454 -0.354 -1.151 1.00 0.00 C
9
+ HETATM 8 C7 UNL 1 1.731 -0.319 -0.415 1.00 0.00 C
10
+ HETATM 9 C8 UNL 1 2.102 0.300 0.760 1.00 0.00 C
11
+ HETATM 10 C9 UNL 1 3.393 0.140 1.201 1.00 0.00 C
12
+ HETATM 11 C10 UNL 1 4.087 0.696 2.402 1.00 0.00 C
13
+ HETATM 12 C11 UNL 1 4.776 1.985 1.993 1.00 0.00 C
14
+ HETATM 13 C12 UNL 1 4.030 3.208 2.441 1.00 0.00 C
15
+ HETATM 14 C13 UNL 1 3.823 4.176 1.347 1.00 0.00 C
16
+ HETATM 15 C14 UNL 1 -0.721 3.012 -0.843 1.00 0.00 C
17
+ HETATM 16 C15 UNL 1 -1.093 1.588 -0.539 1.00 0.00 C
18
+ HETATM 17 C16 UNL 1 -2.645 1.446 -0.482 1.00 0.00 C
19
+ HETATM 18 N1 UNL 1 -2.996 0.091 -0.220 1.00 0.00 N1+
20
+ HETATM 19 C17 UNL 1 -4.268 -0.172 0.317 1.00 0.00 C
21
+ HETATM 20 C18 UNL 1 -4.460 -1.695 0.385 1.00 0.00 C
22
+ HETATM 21 N2 UNL 1 -5.600 -2.246 0.960 1.00 0.00 N
23
+ HETATM 22 C19 UNL 1 -5.845 -3.681 1.046 1.00 0.00 C
24
+ HETATM 23 C20 UNL 1 -4.816 -4.424 1.829 1.00 0.00 C
25
+ HETATM 24 C21 UNL 1 -4.715 -3.969 3.255 1.00 0.00 C
26
+ HETATM 25 C22 UNL 1 -5.144 -5.898 1.719 1.00 0.00 C
27
+ HETATM 26 O2 UNL 1 -3.567 -2.433 -0.092 1.00 0.00 O
28
+ HETATM 27 C23 UNL 1 -5.493 0.423 -0.232 1.00 0.00 C
29
+ HETATM 28 C24 UNL 1 -5.635 1.907 -0.205 1.00 0.00 C
30
+ HETATM 29 C25 UNL 1 -7.026 2.300 -0.772 1.00 0.00 C
31
+ HETATM 30 C26 UNL 1 -7.133 3.790 -0.720 1.00 0.00 C
32
+ HETATM 31 N3 UNL 1 -0.545 0.600 -1.425 1.00 0.00 N
33
+ HETATM 32 C27 UNL 1 1.433 3.617 0.476 1.00 0.00 C
34
+ HETATM 33 C28 UNL 1 4.311 -0.652 0.451 1.00 0.00 C
35
+ HETATM 34 C29 UNL 1 3.988 -1.281 -0.710 1.00 0.00 C
36
+ HETATM 35 N4 UNL 1 4.893 -2.076 -1.456 1.00 0.00 N
37
+ HETATM 36 C30 UNL 1 5.676 -1.563 -2.519 1.00 0.00 C
38
+ HETATM 37 C31 UNL 1 7.059 -1.121 -2.225 1.00 0.00 C
39
+ HETATM 38 C32 UNL 1 7.207 -0.012 -1.246 1.00 0.00 C
40
+ HETATM 39 S1 UNL 1 4.962 -3.764 -1.029 1.00 0.00 S
41
+ HETATM 40 O3 UNL 1 6.033 -4.436 -1.810 1.00 0.00 O
42
+ HETATM 41 C33 UNL 1 3.393 -4.553 -1.286 1.00 0.00 C
43
+ HETATM 42 O4 UNL 1 5.303 -3.889 0.429 1.00 0.00 O
44
+ HETATM 43 C34 UNL 1 2.692 -1.096 -1.117 1.00 0.00 C
45
+ HETATM 44 H1 UNL 1 4.430 4.197 -1.092 1.00 0.00 H
46
+ HETATM 45 H2 UNL 1 3.141 3.788 -3.084 1.00 0.00 H
47
+ HETATM 46 H3 UNL 1 0.795 3.270 -2.884 1.00 0.00 H
48
+ HETATM 47 H4 UNL 1 1.365 0.932 1.367 1.00 0.00 H
49
+ HETATM 48 H5 UNL 1 3.566 0.741 3.361 1.00 0.00 H
50
+ HETATM 49 H6 UNL 1 4.963 0.027 2.690 1.00 0.00 H
51
+ HETATM 50 H7 UNL 1 4.886 1.985 0.911 1.00 0.00 H
52
+ HETATM 51 H8 UNL 1 5.757 2.018 2.530 1.00 0.00 H
53
+ HETATM 52 H9 UNL 1 3.023 2.838 2.798 1.00 0.00 H
54
+ HETATM 53 H10 UNL 1 4.503 3.733 3.290 1.00 0.00 H
55
+ HETATM 54 H11 UNL 1 4.866 4.258 0.879 1.00 0.00 H
56
+ HETATM 55 H12 UNL 1 3.690 5.202 1.740 1.00 0.00 H
57
+ HETATM 56 H13 UNL 1 -1.503 3.658 -0.422 1.00 0.00 H
58
+ HETATM 57 H14 UNL 1 -0.974 3.093 -1.957 1.00 0.00 H
59
+ HETATM 58 H15 UNL 1 -0.778 1.364 0.487 1.00 0.00 H
60
+ HETATM 59 H16 UNL 1 -2.952 1.647 -1.530 1.00 0.00 H
61
+ HETATM 60 H17 UNL 1 -3.026 2.093 0.293 1.00 0.00 H
62
+ HETATM 61 H18 UNL 1 -2.892 -0.491 -1.128 1.00 0.00 H
63
+ HETATM 62 H19 UNL 1 -2.274 -0.384 0.413 1.00 0.00 H
64
+ HETATM 63 H20 UNL 1 -4.200 0.074 1.432 1.00 0.00 H
65
+ HETATM 64 H21 UNL 1 -6.333 -1.633 1.370 1.00 0.00 H
66
+ HETATM 65 H22 UNL 1 -5.872 -4.137 0.020 1.00 0.00 H
67
+ HETATM 66 H23 UNL 1 -6.839 -3.875 1.493 1.00 0.00 H
68
+ HETATM 67 H24 UNL 1 -3.821 -4.283 1.346 1.00 0.00 H
69
+ HETATM 68 H25 UNL 1 -3.652 -4.015 3.598 1.00 0.00 H
70
+ HETATM 69 H26 UNL 1 -5.091 -2.949 3.406 1.00 0.00 H
71
+ HETATM 70 H27 UNL 1 -5.357 -4.654 3.870 1.00 0.00 H
72
+ HETATM 71 H28 UNL 1 -6.228 -6.014 1.852 1.00 0.00 H
73
+ HETATM 72 H29 UNL 1 -4.589 -6.458 2.492 1.00 0.00 H
74
+ HETATM 73 H30 UNL 1 -4.893 -6.241 0.693 1.00 0.00 H
75
+ HETATM 74 H31 UNL 1 -5.757 0.013 -1.255 1.00 0.00 H
76
+ HETATM 75 H32 UNL 1 -6.373 0.039 0.385 1.00 0.00 H
77
+ HETATM 76 H33 UNL 1 -5.650 2.325 0.822 1.00 0.00 H
78
+ HETATM 77 H34 UNL 1 -4.940 2.393 -0.892 1.00 0.00 H
79
+ HETATM 78 H35 UNL 1 -7.041 1.911 -1.828 1.00 0.00 H
80
+ HETATM 79 H36 UNL 1 -7.836 1.790 -0.236 1.00 0.00 H
81
+ HETATM 80 H37 UNL 1 -6.126 4.219 -0.576 1.00 0.00 H
82
+ HETATM 81 H38 UNL 1 -7.593 4.123 -1.676 1.00 0.00 H
83
+ HETATM 82 H39 UNL 1 -7.794 4.050 0.152 1.00 0.00 H
84
+ HETATM 83 H40 UNL 1 -1.000 0.636 -2.404 1.00 0.00 H
85
+ HETATM 84 H41 UNL 1 0.924 3.572 1.500 1.00 0.00 H
86
+ HETATM 85 H42 UNL 1 5.348 -0.788 0.806 1.00 0.00 H
87
+ HETATM 86 H43 UNL 1 5.144 -0.693 -2.996 1.00 0.00 H
88
+ HETATM 87 H44 UNL 1 5.680 -2.338 -3.329 1.00 0.00 H
89
+ HETATM 88 H45 UNL 1 7.682 -1.975 -1.854 1.00 0.00 H
90
+ HETATM 89 H46 UNL 1 7.486 -0.744 -3.203 1.00 0.00 H
91
+ HETATM 90 H47 UNL 1 8.139 0.557 -1.500 1.00 0.00 H
92
+ HETATM 91 H48 UNL 1 6.356 0.707 -1.229 1.00 0.00 H
93
+ HETATM 92 H49 UNL 1 7.436 -0.438 -0.232 1.00 0.00 H
94
+ HETATM 93 H50 UNL 1 2.579 -3.830 -1.159 1.00 0.00 H
95
+ HETATM 94 H51 UNL 1 3.334 -4.922 -2.334 1.00 0.00 H
96
+ HETATM 95 H52 UNL 1 3.280 -5.341 -0.539 1.00 0.00 H
97
+ HETATM 96 H53 UNL 1 2.437 -1.618 -2.060 1.00 0.00 H
98
+ CONECT 1 2 2 14 32
99
+ CONECT 2 3 44
100
+ CONECT 3 4 4 45
101
+ CONECT 4 5 46
102
+ CONECT 5 15 32 32
103
+ CONECT 6 7 7
104
+ CONECT 7 8 31
105
+ CONECT 8 9 43 43
106
+ CONECT 9 10 10 47
107
+ CONECT 10 11 33
108
+ CONECT 11 12 48 49
109
+ CONECT 12 13 50 51
110
+ CONECT 13 14 52 53
111
+ CONECT 14 54 55
112
+ CONECT 15 16 56 57
113
+ CONECT 16 17 31 58
114
+ CONECT 17 18 59 60
115
+ CONECT 18 19 61 62
116
+ CONECT 19 20 27 63
117
+ CONECT 20 21 26 26
118
+ CONECT 21 22 64
119
+ CONECT 22 23 65 66
120
+ CONECT 23 24 25 67
121
+ CONECT 24 68 69 70
122
+ CONECT 25 71 72 73
123
+ CONECT 27 28 74 75
124
+ CONECT 28 29 76 77
125
+ CONECT 29 30 78 79
126
+ CONECT 30 80 81 82
127
+ CONECT 31 83
128
+ CONECT 32 84
129
+ CONECT 33 34 34 85
130
+ CONECT 34 35 43
131
+ CONECT 35 36 39
132
+ CONECT 36 37 86 87
133
+ CONECT 37 38 88 89
134
+ CONECT 38 90 91 92
135
+ CONECT 39 40 40 41 42
136
+ CONECT 39 42
137
+ CONECT 41 93 94 95
138
+ CONECT 43 96
139
+ END
6nxz/6nxz_ligand.mol2 ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:24 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6nxz_ligand
7
+ 20 19 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O7 -2.1580 0.2560 3.4470 O.3 1 D49 -0.3925
14
+ 2 C8 -0.8180 -0.2850 3.3490 C.3 1 D49 0.0702
15
+ 3 C9 0.2390 0.8120 3.3830 C.3 1 D49 0.0803
16
+ 4 O10 3.6840 -0.7830 2.8810 O.3 1 D49 -0.3829
17
+ 5 C11 4.4060 -1.9250 2.6080 C.3 1 D49 0.0364
18
+ 6 O35 0.1930 1.6930 2.2330 O.3 1 D49 -0.3895
19
+ 7 C36 1.6840 0.3400 3.5930 C.3 1 D49 -0.0012
20
+ 8 C37 2.2430 -0.8440 2.8340 C.3 1 D49 0.0497
21
+ 9 H1 -2.7878 -0.4548 3.4226 H 1 D49 0.2095
22
+ 10 H2 -0.7259 -0.8389 2.4031 H 1 D49 0.0583
23
+ 11 H3 -0.6478 -0.9696 4.1930 H 1 D49 0.0583
24
+ 12 H4 -0.0111 1.4275 4.2597 H 1 D49 0.0617
25
+ 13 H5 5.4812 -1.7066 2.6868 H 1 D49 0.0523
26
+ 14 H6 4.1756 -2.2697 1.5891 H 1 D49 0.0523
27
+ 15 H7 4.1375 -2.7100 3.3302 H 1 D49 0.0523
28
+ 16 H8 0.8728 2.3517 2.3128 H 1 D49 0.2099
29
+ 17 H9 1.7801 0.0980 4.6617 H 1 D49 0.0313
30
+ 18 H10 2.3296 1.1973 3.3516 H 1 D49 0.0313
31
+ 19 H11 1.8964 -1.7789 3.2985 H 1 D49 0.0560
32
+ 20 H12 1.9045 -0.8068 1.7880 H 1 D49 0.0560
33
+ @<TRIPOS>BOND
34
+ 1 2 1 1
35
+ 2 3 2 1
36
+ 3 3 6 1
37
+ 4 7 3 1
38
+ 5 4 5 1
39
+ 6 8 4 1
40
+ 7 7 8 1
41
+ 8 1 9 1
42
+ 9 2 10 1
43
+ 10 2 11 1
44
+ 11 3 12 1
45
+ 12 5 13 1
46
+ 13 5 14 1
47
+ 14 5 15 1
48
+ 15 6 16 1
49
+ 16 7 17 1
50
+ 17 7 18 1
51
+ 18 8 19 1
52
+ 19 8 20 1
53
+ @<TRIPOS>SUBSTRUCTURE
54
+ 1 D49 1
55
+
6nxz/6nxz_ligand.sdf ADDED
@@ -0,0 +1,45 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6nxz_ligand
2
+ -I-interpret-
3
+
4
+ 20 19 0 0 0 0 0 0 0 0999 V2000
5
+ -2.1580 0.2560 3.4470 O 0 0 0 0 0
6
+ -0.8180 -0.2850 3.3490 C 0 0 0 0 0
7
+ 0.2390 0.8120 3.3830 C 0 0 0 0 0
8
+ 3.6840 -0.7830 2.8810 O 0 0 0 0 0
9
+ 4.4060 -1.9250 2.6080 C 0 0 0 0 0
10
+ 0.1930 1.6930 2.2330 O 0 0 0 0 0
11
+ 1.6840 0.3400 3.5930 C 0 0 0 0 0
12
+ 2.2430 -0.8440 2.8340 C 0 0 0 0 0
13
+ -2.7945 -0.4623 3.4223 H 0 0 0 0 0
14
+ -0.7311 -0.8152 2.4006 H 0 0 0 0 0
15
+ -0.6526 -0.9466 4.1993 H 0 0 0 0 0
16
+ -0.0460 1.3652 4.2779 H 0 0 0 0 0
17
+ 4.1390 -2.7020 3.3242 H 0 0 0 0 0
18
+ 4.1768 -2.2655 1.5982 H 0 0 0 0 0
19
+ 5.4712 -1.7073 2.6864 H 0 0 0 0 0
20
+ -0.7090 1.9919 2.0962 H 0 0 0 0 0
21
+ 1.7052 0.0173 4.6339 H 0 0 0 0 0
22
+ 2.2865 1.1802 3.2479 H 0 0 0 0 0
23
+ 1.8961 -1.7725 3.2874 H 0 0 0 0 0
24
+ 1.9041 -0.8143 1.7985 H 0 0 0 0 0
25
+ 2 1 1 0 0 0
26
+ 3 2 1 0 0 0
27
+ 3 6 1 0 0 0
28
+ 7 3 1 0 0 0
29
+ 4 5 1 0 0 0
30
+ 8 4 1 0 0 0
31
+ 7 8 1 0 0 0
32
+ 1 9 1 0 0 0
33
+ 2 10 1 0 0 0
34
+ 2 11 1 0 0 0
35
+ 3 12 1 0 0 0
36
+ 5 13 1 0 0 0
37
+ 5 14 1 0 0 0
38
+ 5 15 1 0 0 0
39
+ 6 16 1 0 0 0
40
+ 7 17 1 0 0 0
41
+ 7 18 1 0 0 0
42
+ 8 19 1 0 0 0
43
+ 8 20 1 0 0 0
44
+ M END
45
+ $$$$
6nxz/6nxz_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nxz/6nxz_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nxz/6nxz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nxz/6nxz_rdkit_ligand.pdb ADDED
@@ -0,0 +1,30 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6nxz_ligand
2
+ HETATM 1 O1 UNL 1 -2.179 1.176 -0.440 1.00 0.00 O
3
+ HETATM 2 C1 UNL 1 -1.813 -0.012 -1.086 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 -1.328 -1.041 -0.064 1.00 0.00 C
5
+ HETATM 4 O2 UNL 1 1.952 0.450 0.763 1.00 0.00 O
6
+ HETATM 5 C3 UNL 1 3.099 0.856 0.111 1.00 0.00 C
7
+ HETATM 6 O3 UNL 1 -2.388 -1.270 0.812 1.00 0.00 O
8
+ HETATM 7 C4 UNL 1 -0.198 -0.461 0.758 1.00 0.00 C
9
+ HETATM 8 C5 UNL 1 0.988 -0.063 -0.086 1.00 0.00 C
10
+ HETATM 9 H1 UNL 1 -2.816 1.029 0.277 1.00 0.00 H
11
+ HETATM 10 H2 UNL 1 -1.042 0.208 -1.847 1.00 0.00 H
12
+ HETATM 11 H3 UNL 1 -2.730 -0.376 -1.590 1.00 0.00 H
13
+ HETATM 12 H4 UNL 1 -1.066 -1.968 -0.583 1.00 0.00 H
14
+ HETATM 13 H5 UNL 1 2.873 1.660 -0.640 1.00 0.00 H
15
+ HETATM 14 H6 UNL 1 3.670 0.057 -0.359 1.00 0.00 H
16
+ HETATM 15 H7 UNL 1 3.755 1.334 0.880 1.00 0.00 H
17
+ HETATM 16 H8 UNL 1 -2.363 -0.562 1.501 1.00 0.00 H
18
+ HETATM 17 H9 UNL 1 -0.607 0.433 1.270 1.00 0.00 H
19
+ HETATM 18 H10 UNL 1 0.142 -1.152 1.542 1.00 0.00 H
20
+ HETATM 19 H11 UNL 1 1.365 -0.965 -0.628 1.00 0.00 H
21
+ HETATM 20 H12 UNL 1 0.686 0.667 -0.867 1.00 0.00 H
22
+ CONECT 1 2 9
23
+ CONECT 2 3 10 11
24
+ CONECT 3 6 7 12
25
+ CONECT 4 5 8
26
+ CONECT 5 13 14 15
27
+ CONECT 6 16
28
+ CONECT 7 8 17 18
29
+ CONECT 8 19 20
30
+ END
6ny0/6ny0_ligand.mol2 ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:24 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
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7
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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53
+ @<TRIPOS>SUBSTRUCTURE
54
+ 1 LBA 1
55
+
6ny0/6ny0_ligand.sdf ADDED
@@ -0,0 +1,45 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ny0_ligand
2
+ -I-interpret-
3
+
4
+ 20 19 0 0 0 0 0 0 0 0999 V2000
5
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6
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17
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18
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19
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+ 8 19 1 0 0 0
43
+ 8 20 1 0 0 0
44
+ M END
45
+ $$$$
6ny0/6ny0_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ny0/6ny0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ny0/6ny0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ny0/6ny0_rdkit_ligand.pdb ADDED
@@ -0,0 +1,30 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6ny0_ligand
2
+ HETATM 1 C1 UNL 1 -3.276 0.309 0.031 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 1.304 -0.713 0.576 1.00 0.00 C
4
+ HETATM 3 O1 UNL 1 -2.014 0.395 -0.497 1.00 0.00 O
5
+ HETATM 4 C3 UNL 1 -1.054 -0.160 0.343 1.00 0.00 C
6
+ HETATM 5 C4 UNL 1 0.307 -0.024 -0.313 1.00 0.00 C
7
+ HETATM 6 O2 UNL 1 0.267 -0.703 -1.526 1.00 0.00 O
8
+ HETATM 7 O3 UNL 1 2.582 -0.742 0.063 1.00 0.00 O
9
+ HETATM 8 C5 UNL 1 3.130 0.501 -0.170 1.00 0.00 C
10
+ HETATM 9 H1 UNL 1 -3.990 0.765 -0.679 1.00 0.00 H
11
+ HETATM 10 H2 UNL 1 -3.332 0.945 0.957 1.00 0.00 H
12
+ HETATM 11 H3 UNL 1 -3.595 -0.728 0.253 1.00 0.00 H
13
+ HETATM 12 H4 UNL 1 1.242 -0.249 1.577 1.00 0.00 H
14
+ HETATM 13 H5 UNL 1 0.969 -1.765 0.689 1.00 0.00 H
15
+ HETATM 14 H6 UNL 1 -1.098 0.400 1.299 1.00 0.00 H
16
+ HETATM 15 H7 UNL 1 -1.304 -1.217 0.560 1.00 0.00 H
17
+ HETATM 16 H8 UNL 1 0.512 1.055 -0.439 1.00 0.00 H
18
+ HETATM 17 H9 UNL 1 -0.636 -0.588 -1.931 1.00 0.00 H
19
+ HETATM 18 H10 UNL 1 4.150 0.340 -0.578 1.00 0.00 H
20
+ HETATM 19 H11 UNL 1 3.256 1.112 0.750 1.00 0.00 H
21
+ HETATM 20 H12 UNL 1 2.581 1.068 -0.964 1.00 0.00 H
22
+ CONECT 1 3 9 10 11
23
+ CONECT 2 5 7 12 13
24
+ CONECT 3 4
25
+ CONECT 4 5 14 15
26
+ CONECT 5 6 16
27
+ CONECT 6 17
28
+ CONECT 7 8
29
+ CONECT 8 18 19 20
30
+ END
6o0h/6o0h_ligand.mol2 ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:03 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6o0h_ligand
7
+ 44 46 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 128.5110 152.2790 183.2030 C.ar 1 LBG 0.0760
14
+ 2 C10 128.6060 160.1350 182.7650 C.ar 1 LBG -0.0562
15
+ 3 C11 128.1280 160.9950 181.8110 C.ar 1 LBG -0.0625
16
+ 4 C12 128.1070 160.6030 180.4980 C.ar 1 LBG -0.0628
17
+ 5 C13 128.5510 159.3560 180.1380 C.ar 1 LBG -0.0625
18
+ 6 C14 129.0330 158.5060 181.0980 C.ar 1 LBG -0.0562
19
+ 7 C15 128.7160 157.3410 184.2630 C.ar 1 LBG -0.0406
20
+ 8 C16 127.0360 154.6210 182.8900 C.ar 1 LBG -0.0216
21
+ 9 C17 127.4430 153.8560 181.8260 C.ar 1 LBG 0.0531
22
+ 10 C18 127.0910 154.2710 180.4810 C.2 1 LBG 0.2547
23
+ 11 C19 125.5690 155.4900 179.3600 C.3 1 LBG 0.0645
24
+ 12 C2 128.1240 153.0220 184.2770 C.ar 1 LBG 0.1347
25
+ 13 C20 128.1700 152.6990 181.9460 C.ar 1 LBG -0.0349
26
+ 14 C3 127.4130 154.1720 184.1250 C.ar 1 LBG 0.1486
27
+ 15 C4 129.2320 156.4600 185.1740 C.ar 1 LBG 0.0932
28
+ 16 C5 130.5820 156.2600 185.2310 C.ar 1 LBG 0.1471
29
+ 17 C6 131.4450 156.8930 184.3870 C.ar 1 LBG -0.0081
30
+ 18 C7 130.9100 157.7430 183.4670 C.ar 1 LBG 0.1217
31
+ 19 C8 129.5650 157.9870 183.3970 C.ar 1 LBG -0.0034
32
+ 20 C9 129.0660 158.8940 182.4110 C.ar 1 LBG -0.0243
33
+ 21 F1 131.0900 155.4140 186.1310 F 1 LBG -0.1954
34
+ 22 F2 131.7490 158.3710 182.6390 F 1 LBG -0.1963
35
+ 23 N1 128.4270 155.7530 186.1140 N.am 1 LBG -0.1900
36
+ 24 O1 128.4660 152.6030 185.5320 O.3 1 LBG -0.3266
37
+ 25 O2 126.0070 156.0570 185.1960 O.2 1 LBG -0.1465
38
+ 26 O3 126.6000 154.0000 186.5230 O.2 1 LBG -0.1465
39
+ 27 O4 127.4340 153.6740 179.4740 O.2 1 LBG -0.3623
40
+ 28 O5 126.3120 155.3730 180.5630 O.3 1 LBG -0.2824
41
+ 29 S1 126.9620 155.0420 185.5860 S.o2 1 LBG 0.0874
42
+ 30 CL1 129.4180 150.8460 183.4580 Cl 1 LBG -0.0773
43
+ 31 H1 128.6202 160.4384 183.8056 H 1 LBG 0.0613
44
+ 32 H2 127.7691 161.9782 182.0930 H 1 LBG 0.0615
45
+ 33 H3 127.7371 161.2828 179.7389 H 1 LBG 0.0608
46
+ 34 H4 128.5206 159.0451 179.1000 H 1 LBG 0.0615
47
+ 35 H5 129.3899 157.5217 180.8171 H 1 LBG 0.0613
48
+ 36 H6 127.6488 157.5273 184.2249 H 1 LBG 0.0460
49
+ 37 H7 126.4520 155.5249 182.7594 H 1 LBG 0.0666
50
+ 38 H8 124.9287 156.3830 179.4099 H 1 LBG 0.0575
51
+ 39 H9 124.9418 154.5961 179.2280 H 1 LBG 0.0575
52
+ 40 H10 126.2604 155.5817 178.5094 H 1 LBG 0.0575
53
+ 41 H11 128.4660 152.1334 181.0699 H 1 LBG 0.0651
54
+ 42 H12 132.5145 156.7266 184.4456 H 1 LBG 0.0550
55
+ 43 H13 128.7140 155.6734 187.0686 H 1 LBG 0.2131
56
+ 44 H14 127.6778 152.4606 186.0429 H 1 LBG 0.2507
57
+ @<TRIPOS>BOND
58
+ 1 12 1 ar
59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
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74
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75
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76
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77
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78
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79
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80
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81
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82
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83
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84
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85
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86
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87
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88
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89
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90
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91
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92
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93
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94
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95
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96
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97
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98
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99
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100
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101
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102
+ 45 23 43 1
103
+ 46 24 44 1
104
+ @<TRIPOS>SUBSTRUCTURE
105
+ 1 LBG 1
106
+
6o0h/6o0h_ligand.sdf ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6o0h_ligand
2
+ -I-interpret-
3
+
4
+ 44 46 0 0 0 0 0 0 0 0999 V2000
5
+ 128.5110 152.2790 183.2030 C 0 0 0 0 0
6
+ 128.6060 160.1350 182.7650 C 0 0 0 0 0
7
+ 128.1280 160.9950 181.8110 C 0 0 0 0 0
8
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13
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14
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15
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19
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20
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23
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24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
+ 128.6203 160.4401 183.8113 H 0 0 0 0 0
36
+ 127.7671 161.9837 182.0945 H 0 0 0 0 0
37
+ 127.7351 161.2865 179.7348 H 0 0 0 0 0
38
+ 128.5204 159.0434 179.0942 H 0 0 0 0 0
39
+ 129.3919 157.5163 180.8156 H 0 0 0 0 0
40
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41
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42
+ 126.2552 155.5807 178.5180 H 0 0 0 0 0
43
+ 124.9480 154.6036 179.2304 H 0 0 0 0 0
44
+ 124.9350 156.3752 179.4107 H 0 0 0 0 0
45
+ 128.4677 152.1302 181.0651 H 0 0 0 0 0
46
+ 132.5205 156.7256 184.4460 H 0 0 0 0 0
47
+ 128.7197 155.6718 187.0877 H 0 0 0 0 0
48
+ 128.1255 153.2246 186.1795 H 0 0 0 0 0
49
+ 12 1 4 0 0 0
50
+ 1 13 4 0 0 0
51
+ 1 30 1 0 0 0
52
+ 2 3 4 0 0 0
53
+ 20 2 4 0 0 0
54
+ 3 4 4 0 0 0
55
+ 5 4 4 0 0 0
56
+ 6 5 4 0 0 0
57
+ 20 6 4 0 0 0
58
+ 15 7 4 0 0 0
59
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60
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61
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62
+ 9 10 1 0 0 0
63
+ 9 13 4 0 0 0
64
+ 10 27 2 0 0 0
65
+ 10 28 1 0 0 0
66
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67
+ 14 12 4 0 0 0
68
+ 12 24 1 0 0 0
69
+ 29 14 1 0 0 0
70
+ 15 16 4 0 0 0
71
+ 23 15 1 0 0 0
72
+ 16 17 4 0 0 0
73
+ 16 21 1 0 0 0
74
+ 17 18 4 0 0 0
75
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76
+ 18 22 1 0 0 0
77
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78
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79
+ 29 25 2 0 0 0
80
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81
+ 2 31 1 0 0 0
82
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83
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84
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85
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86
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87
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88
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89
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90
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91
+ 13 41 1 0 0 0
92
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93
+ 23 43 1 0 0 0
94
+ 24 44 1 0 0 0
95
+ M END
96
+ $$$$
6o0h/6o0h_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6o0h/6o0h_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6o0h/6o0h_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6o0h/6o0h_rdkit_ligand.pdb ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6o0h_ligand
2
+ HETATM 1 C1 UNL 1 2.507 1.039 -1.383 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -5.471 -0.263 -0.862 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -6.471 0.656 -1.160 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -6.182 1.995 -1.315 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -4.870 2.389 -1.164 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -3.878 1.466 -0.867 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -2.142 -0.615 0.559 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 3.314 0.301 1.104 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 4.266 0.549 0.151 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 5.702 0.423 0.453 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 7.563 -0.069 1.985 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 1.563 0.778 -0.384 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 3.849 0.923 -1.108 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 1.932 0.403 0.880 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 -1.141 -1.508 0.874 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 -1.117 -2.699 0.178 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 -2.064 -2.991 -0.803 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 -3.042 -2.056 -1.073 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 -3.103 -0.843 -0.396 1.00 0.00 C
21
+ HETATM 20 C20 UNL 1 -4.154 0.123 -0.709 1.00 0.00 C
22
+ HETATM 21 F1 UNL 1 -0.145 -3.586 0.472 1.00 0.00 F
23
+ HETATM 22 F2 UNL 1 -3.961 -2.334 -2.022 1.00 0.00 F
24
+ HETATM 23 N1 UNL 1 -0.185 -1.290 1.873 1.00 0.00 N
25
+ HETATM 24 O1 UNL 1 0.254 0.915 -0.727 1.00 0.00 O
26
+ HETATM 25 O2 UNL 1 1.635 -0.228 3.412 1.00 0.00 O
27
+ HETATM 26 O3 UNL 1 -0.008 1.271 2.519 1.00 0.00 O
28
+ HETATM 27 O4 UNL 1 6.504 0.669 -0.478 1.00 0.00 O
29
+ HETATM 28 O5 UNL 1 6.185 0.058 1.676 1.00 0.00 O
30
+ HETATM 29 S1 UNL 1 0.806 0.045 2.162 1.00 0.00 S
31
+ HETATM 30 CL1 UNL 1 1.969 1.511 -2.970 1.00 0.00 CL
32
+ HETATM 31 H1 UNL 1 -5.723 -1.315 -0.744 1.00 0.00 H
33
+ HETATM 32 H2 UNL 1 -7.498 0.335 -1.276 1.00 0.00 H
34
+ HETATM 33 H3 UNL 1 -6.942 2.735 -1.548 1.00 0.00 H
35
+ HETATM 34 H4 UNL 1 -4.661 3.443 -1.290 1.00 0.00 H
36
+ HETATM 35 H5 UNL 1 -2.839 1.789 -0.750 1.00 0.00 H
37
+ HETATM 36 H6 UNL 1 -2.175 0.328 1.098 1.00 0.00 H
38
+ HETATM 37 H7 UNL 1 3.649 0.010 2.084 1.00 0.00 H
39
+ HETATM 38 H8 UNL 1 8.108 0.810 1.544 1.00 0.00 H
40
+ HETATM 39 H9 UNL 1 7.664 0.039 3.081 1.00 0.00 H
41
+ HETATM 40 H10 UNL 1 7.950 -1.015 1.588 1.00 0.00 H
42
+ HETATM 41 H11 UNL 1 4.599 1.125 -1.880 1.00 0.00 H
43
+ HETATM 42 H12 UNL 1 -2.015 -3.939 -1.332 1.00 0.00 H
44
+ HETATM 43 H13 UNL 1 -0.078 -2.118 2.559 1.00 0.00 H
45
+ HETATM 44 H14 UNL 1 -0.151 0.739 -1.637 1.00 0.00 H
46
+ CONECT 1 12 12 13 30
47
+ CONECT 2 3 3 20 31
48
+ CONECT 3 4 32
49
+ CONECT 4 5 5 33
50
+ CONECT 5 6 34
51
+ CONECT 6 20 20 35
52
+ CONECT 7 15 15 19 36
53
+ CONECT 8 9 14 14 37
54
+ CONECT 9 10 13 13
55
+ CONECT 10 27 27 28
56
+ CONECT 11 28 38 39 40
57
+ CONECT 12 14 24
58
+ CONECT 13 41
59
+ CONECT 14 29
60
+ CONECT 15 16 23
61
+ CONECT 16 17 17 21
62
+ CONECT 17 18 42
63
+ CONECT 18 19 19 22
64
+ CONECT 19 20
65
+ CONECT 23 29 43
66
+ CONECT 24 44
67
+ CONECT 25 29 29
68
+ CONECT 26 29 29
69
+ END
6o3x/6o3x_ligand.mol2 ADDED
@@ -0,0 +1,191 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:17:06 2021
3
+ ###
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+
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6o3x/6o3x_ligand.sdf ADDED
@@ -0,0 +1,187 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ M END
187
+ $$$$