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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 20

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  1. 6o9b/6o9b_ligand.mol2 +266 -0
  2. 6o9b/6o9b_ligand.sdf +258 -0
  3. 6o9b/6o9b_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6o9b/6o9b_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6o9b/6o9b_protein_processed_fix.pdb +0 -0
  6. 6o9b/6o9b_rdkit_ligand.pdb +179 -0
  7. 6o9c/6o9c_ligand.mol2 +285 -0
  8. 6o9c/6o9c_ligand.sdf +277 -0
  9. 6o9c/6o9c_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6o9c/6o9c_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6o9c/6o9c_protein_processed_fix.pdb +0 -0
  12. 6o9c/6o9c_rdkit_ligand.pdb +193 -0
  13. 6od6/6od6_ligand.mol2 +113 -0
  14. 6od6/6od6_ligand.sdf +101 -0
  15. 6od6/6od6_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6od6/6od6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6od6/6od6_protein_processed_fix.pdb +0 -0
  18. 6od6/6od6_rdkit_ligand.pdb +71 -0
  19. 6oi8/6oi8_ligand.mol2 +125 -0
  20. 6oi8/6oi8_ligand.sdf +115 -0
  21. 6oi8/6oi8_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6oi8/6oi8_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6oi8/6oi8_protein_processed_fix.pdb +0 -0
  24. 6oi8/6oi8_rdkit_ligand.pdb +84 -0
  25. 6oie/6oie_ligand.mol2 +522 -0
  26. 6oie/6oie_ligand.sdf +510 -0
  27. 6oie/6oie_protein_alphafold_aligned_tr_fix.pdb +855 -0
  28. 6oie/6oie_protein_esmfold_aligned_tr_fix.pdb +855 -0
  29. 6oie/6oie_protein_processed_fix.pdb +0 -0
  30. 6oie/6oie_rdkit_ligand.pdb +357 -0
  31. 6oim/6oim_ligand.mol2 +166 -0
  32. 6oim/6oim_ligand.sdf +156 -0
  33. 6oim/6oim_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6oim/6oim_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6oim/6oim_protein_processed_fix.pdb +0 -0
  36. 6oim/6oim_rdkit_ligand.pdb +112 -0
  37. 6oin/6oin_ligand.mol2 +92 -0
  38. 6oin/6oin_ligand.sdf +82 -0
  39. 6oin/6oin_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6oin/6oin_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6oin/6oin_protein_processed_fix.pdb +0 -0
  42. 6oin/6oin_rdkit_ligand.pdb +60 -0
  43. 6oio/6oio_ligand.mol2 +100 -0
  44. 6oio/6oio_ligand.sdf +90 -0
  45. 6oio/6oio_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6oio/6oio_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6oio/6oio_protein_processed_fix.pdb +0 -0
  48. 6oio/6oio_rdkit_ligand.pdb +66 -0
  49. 6oip/6oip_ligand.mol2 +98 -0
  50. 6oip/6oip_ligand.sdf +88 -0
6o9b/6o9b_ligand.mol2 ADDED
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+ ### Created by X-TOOL on Mon Aug 2 16:15:33 2021
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47
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48
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49
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50
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51
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52
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53
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54
+ 39.0080 56.1620 19.1040 O 0 0 0 0 0
55
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56
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57
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58
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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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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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100
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101
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102
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103
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109
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110
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111
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112
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120
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123
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124
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125
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126
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127
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+ 59125 1 0 0 0
256
+ 60126 1 0 0 0
257
+ M END
258
+ $$$$
6o9b/6o9b_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6o9b/6o9b_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6o9b/6o9b_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6o9b/6o9b_rdkit_ligand.pdb ADDED
@@ -0,0 +1,179 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6o9b_ligand
2
+ HETATM 1 N1 UNL 1 -13.782 0.940 1.466 1.00 0.00 N1+
3
+ HETATM 2 C1 UNL 1 -13.640 0.884 0.023 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 -12.232 1.093 -0.363 1.00 0.00 C
5
+ HETATM 4 O1 UNL 1 -11.382 1.386 0.535 1.00 0.00 O
6
+ HETATM 5 C3 UNL 1 -14.466 1.994 -0.632 1.00 0.00 C
7
+ HETATM 6 O2 UNL 1 -14.057 3.255 -0.213 1.00 0.00 O
8
+ HETATM 7 C4 UNL 1 -15.931 1.838 -0.269 1.00 0.00 C
9
+ HETATM 8 N2 UNL 1 -11.732 0.991 -1.678 1.00 0.00 N
10
+ HETATM 9 C5 UNL 1 -10.341 1.203 -2.054 1.00 0.00 C
11
+ HETATM 10 C6 UNL 1 -9.503 0.070 -1.587 1.00 0.00 C
12
+ HETATM 11 O3 UNL 1 -10.029 -0.885 -0.903 1.00 0.00 O
13
+ HETATM 12 C7 UNL 1 -9.870 2.570 -1.666 1.00 0.00 C
14
+ HETATM 13 O4 UNL 1 -10.728 3.542 -2.299 1.00 0.00 O
15
+ HETATM 14 C8 UNL 1 -8.507 2.957 -2.173 1.00 0.00 C
16
+ HETATM 15 N3 UNL 1 -8.120 -0.070 -1.838 1.00 0.00 N
17
+ HETATM 16 C9 UNL 1 -7.364 -1.237 -1.346 1.00 0.00 C
18
+ HETATM 17 C10 UNL 1 -6.391 -0.873 -0.321 1.00 0.00 C
19
+ HETATM 18 O5 UNL 1 -6.233 0.307 0.060 1.00 0.00 O
20
+ HETATM 19 C11 UNL 1 -6.637 -1.754 -2.563 1.00 0.00 C
21
+ HETATM 20 N4 UNL 1 -5.574 -1.874 0.291 1.00 0.00 N
22
+ HETATM 21 C12 UNL 1 -4.585 -1.691 1.321 1.00 0.00 C
23
+ HETATM 22 C13 UNL 1 -3.328 -1.106 0.807 1.00 0.00 C
24
+ HETATM 23 O6 UNL 1 -3.310 -0.825 -0.452 1.00 0.00 O
25
+ HETATM 24 C14 UNL 1 -4.382 -3.023 1.953 1.00 0.00 C
26
+ HETATM 25 C15 UNL 1 -5.322 -3.994 1.275 1.00 0.00 C
27
+ HETATM 26 C16 UNL 1 -5.624 -3.271 -0.047 1.00 0.00 C
28
+ HETATM 27 N5 UNL 1 -2.194 -0.838 1.552 1.00 0.00 N
29
+ HETATM 28 C17 UNL 1 -0.978 -0.261 1.096 1.00 0.00 C
30
+ HETATM 29 C18 UNL 1 0.267 -0.982 1.353 1.00 0.00 C
31
+ HETATM 30 O7 UNL 1 0.225 -2.098 1.915 1.00 0.00 O
32
+ HETATM 31 C19 UNL 1 -0.952 1.198 1.579 1.00 0.00 C
33
+ HETATM 32 O8 UNL 1 -1.028 1.317 2.940 1.00 0.00 O
34
+ HETATM 33 N6 UNL 1 1.478 -0.403 0.961 1.00 0.00 N
35
+ HETATM 34 C20 UNL 1 2.794 -0.840 1.069 1.00 0.00 C
36
+ HETATM 35 C21 UNL 1 3.437 -1.016 -0.294 1.00 0.00 C
37
+ HETATM 36 O9 UNL 1 2.707 -1.152 -1.316 1.00 0.00 O
38
+ HETATM 37 C22 UNL 1 3.331 -1.729 2.105 1.00 0.00 C
39
+ HETATM 38 C23 UNL 1 3.424 -1.310 3.520 1.00 0.00 C
40
+ HETATM 39 C24 UNL 1 2.140 -0.962 4.169 1.00 0.00 C
41
+ HETATM 40 C25 UNL 1 4.153 -2.377 4.349 1.00 0.00 C
42
+ HETATM 41 N7 UNL 1 4.821 -1.017 -0.433 1.00 0.00 N
43
+ HETATM 42 C26 UNL 1 5.632 -1.151 -1.612 1.00 0.00 C
44
+ HETATM 43 C27 UNL 1 6.966 -0.563 -1.529 1.00 0.00 C
45
+ HETATM 44 O10 UNL 1 7.751 -0.772 -2.485 1.00 0.00 O
46
+ HETATM 45 C28 UNL 1 4.881 -0.433 -2.796 1.00 0.00 C
47
+ HETATM 46 O11 UNL 1 5.795 -0.605 -3.863 1.00 0.00 O
48
+ HETATM 47 N8 UNL 1 7.428 0.229 -0.458 1.00 0.00 N
49
+ HETATM 48 C29 UNL 1 8.705 0.860 -0.317 1.00 0.00 C
50
+ HETATM 49 C30 UNL 1 9.805 -0.127 -0.361 1.00 0.00 C
51
+ HETATM 50 O12 UNL 1 9.577 -1.324 -0.550 1.00 0.00 O
52
+ HETATM 51 N9 UNL 1 11.164 0.334 -0.175 1.00 0.00 N
53
+ HETATM 52 C31 UNL 1 12.277 -0.567 -0.218 1.00 0.00 C
54
+ HETATM 53 C32 UNL 1 12.938 -0.612 1.112 1.00 0.00 C
55
+ HETATM 54 O13 UNL 1 12.473 0.070 2.044 1.00 0.00 O
56
+ HETATM 55 C33 UNL 1 13.363 -0.061 -1.182 1.00 0.00 C
57
+ HETATM 56 C34 UNL 1 13.800 1.275 -0.655 1.00 0.00 C
58
+ HETATM 57 C35 UNL 1 14.900 1.866 -1.520 1.00 0.00 C
59
+ HETATM 58 C36 UNL 1 15.286 3.218 -0.904 1.00 0.00 C
60
+ HETATM 59 N10 UNL 1 15.759 2.991 0.459 1.00 0.00 N1+
61
+ HETATM 60 O14 UNL 1 14.063 -1.432 1.249 1.00 0.00 O
62
+ HETATM 61 H1 UNL 1 -13.918 -0.034 1.848 1.00 0.00 H
63
+ HETATM 62 H2 UNL 1 -14.673 1.457 1.668 1.00 0.00 H
64
+ HETATM 63 H3 UNL 1 -13.013 1.456 1.935 1.00 0.00 H
65
+ HETATM 64 H4 UNL 1 -13.997 -0.068 -0.336 1.00 0.00 H
66
+ HETATM 65 H5 UNL 1 -14.378 1.969 -1.734 1.00 0.00 H
67
+ HETATM 66 H6 UNL 1 -13.411 3.164 0.522 1.00 0.00 H
68
+ HETATM 67 H7 UNL 1 -16.108 0.926 0.343 1.00 0.00 H
69
+ HETATM 68 H8 UNL 1 -16.284 2.732 0.278 1.00 0.00 H
70
+ HETATM 69 H9 UNL 1 -16.521 1.709 -1.200 1.00 0.00 H
71
+ HETATM 70 H10 UNL 1 -12.446 0.743 -2.436 1.00 0.00 H
72
+ HETATM 71 H11 UNL 1 -10.323 1.187 -3.162 1.00 0.00 H
73
+ HETATM 72 H12 UNL 1 -9.958 2.816 -0.594 1.00 0.00 H
74
+ HETATM 73 H13 UNL 1 -11.135 3.086 -3.054 1.00 0.00 H
75
+ HETATM 74 H14 UNL 1 -8.505 4.105 -2.213 1.00 0.00 H
76
+ HETATM 75 H15 UNL 1 -8.341 2.672 -3.208 1.00 0.00 H
77
+ HETATM 76 H16 UNL 1 -7.678 2.757 -1.462 1.00 0.00 H
78
+ HETATM 77 H17 UNL 1 -7.607 0.638 -2.397 1.00 0.00 H
79
+ HETATM 78 H18 UNL 1 -8.126 -1.942 -0.946 1.00 0.00 H
80
+ HETATM 79 H19 UNL 1 -6.595 -0.993 -3.394 1.00 0.00 H
81
+ HETATM 80 H20 UNL 1 -7.192 -2.663 -2.909 1.00 0.00 H
82
+ HETATM 81 H21 UNL 1 -5.609 -2.044 -2.391 1.00 0.00 H
83
+ HETATM 82 H22 UNL 1 -5.060 -1.033 2.092 1.00 0.00 H
84
+ HETATM 83 H23 UNL 1 -3.313 -3.336 1.811 1.00 0.00 H
85
+ HETATM 84 H24 UNL 1 -4.575 -3.014 3.053 1.00 0.00 H
86
+ HETATM 85 H25 UNL 1 -6.245 -4.082 1.882 1.00 0.00 H
87
+ HETATM 86 H26 UNL 1 -4.787 -4.939 1.107 1.00 0.00 H
88
+ HETATM 87 H27 UNL 1 -4.916 -3.611 -0.791 1.00 0.00 H
89
+ HETATM 88 H28 UNL 1 -6.673 -3.589 -0.343 1.00 0.00 H
90
+ HETATM 89 H29 UNL 1 -2.237 -1.103 2.581 1.00 0.00 H
91
+ HETATM 90 H30 UNL 1 -1.118 -0.134 -0.035 1.00 0.00 H
92
+ HETATM 91 H31 UNL 1 -0.132 1.774 1.117 1.00 0.00 H
93
+ HETATM 92 H32 UNL 1 -1.893 1.657 1.168 1.00 0.00 H
94
+ HETATM 93 H33 UNL 1 -0.606 0.634 3.480 1.00 0.00 H
95
+ HETATM 94 H34 UNL 1 1.396 0.603 0.461 1.00 0.00 H
96
+ HETATM 95 H35 UNL 1 3.356 0.188 1.408 1.00 0.00 H
97
+ HETATM 96 H36 UNL 1 4.363 -2.059 1.743 1.00 0.00 H
98
+ HETATM 97 H37 UNL 1 2.747 -2.723 2.140 1.00 0.00 H
99
+ HETATM 98 H38 UNL 1 4.086 -0.369 3.562 1.00 0.00 H
100
+ HETATM 99 H39 UNL 1 1.636 -0.176 3.580 1.00 0.00 H
101
+ HETATM 100 H40 UNL 1 1.493 -1.849 4.213 1.00 0.00 H
102
+ HETATM 101 H41 UNL 1 2.307 -0.575 5.228 1.00 0.00 H
103
+ HETATM 102 H42 UNL 1 5.093 -2.668 3.826 1.00 0.00 H
104
+ HETATM 103 H43 UNL 1 3.447 -3.219 4.484 1.00 0.00 H
105
+ HETATM 104 H44 UNL 1 4.342 -1.940 5.333 1.00 0.00 H
106
+ HETATM 105 H45 UNL 1 5.370 -0.922 0.483 1.00 0.00 H
107
+ HETATM 106 H46 UNL 1 5.623 -2.184 -1.966 1.00 0.00 H
108
+ HETATM 107 H47 UNL 1 4.048 -1.079 -3.038 1.00 0.00 H
109
+ HETATM 108 H48 UNL 1 4.699 0.603 -2.597 1.00 0.00 H
110
+ HETATM 109 H49 UNL 1 5.720 -1.491 -4.274 1.00 0.00 H
111
+ HETATM 110 H50 UNL 1 6.692 0.362 0.323 1.00 0.00 H
112
+ HETATM 111 H51 UNL 1 8.845 1.643 -1.112 1.00 0.00 H
113
+ HETATM 112 H52 UNL 1 8.728 1.357 0.699 1.00 0.00 H
114
+ HETATM 113 H53 UNL 1 11.255 1.361 -0.001 1.00 0.00 H
115
+ HETATM 114 H54 UNL 1 11.977 -1.584 -0.508 1.00 0.00 H
116
+ HETATM 115 H55 UNL 1 12.955 0.035 -2.207 1.00 0.00 H
117
+ HETATM 116 H56 UNL 1 14.215 -0.757 -1.151 1.00 0.00 H
118
+ HETATM 117 H57 UNL 1 12.967 2.023 -0.700 1.00 0.00 H
119
+ HETATM 118 H58 UNL 1 14.156 1.244 0.380 1.00 0.00 H
120
+ HETATM 119 H59 UNL 1 14.519 2.087 -2.525 1.00 0.00 H
121
+ HETATM 120 H60 UNL 1 15.739 1.174 -1.556 1.00 0.00 H
122
+ HETATM 121 H61 UNL 1 16.090 3.639 -1.519 1.00 0.00 H
123
+ HETATM 122 H62 UNL 1 14.368 3.843 -0.904 1.00 0.00 H
124
+ HETATM 123 H63 UNL 1 16.033 2.008 0.577 1.00 0.00 H
125
+ HETATM 124 H64 UNL 1 16.595 3.609 0.594 1.00 0.00 H
126
+ HETATM 125 H65 UNL 1 14.988 3.282 1.098 1.00 0.00 H
127
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+ END
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+ 64135 1 0 0 0
276
+ M END
277
+ $$$$
6o9c/6o9c_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6o9c/6o9c_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6o9c/6o9c_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6o9c/6o9c_rdkit_ligand.pdb ADDED
@@ -0,0 +1,193 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6o9c_ligand
2
+ HETATM 1 N1 UNL 1 10.515 -2.306 1.881 1.00 0.00 N1+
3
+ HETATM 2 C1 UNL 1 10.816 -0.899 1.876 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 10.425 -0.190 0.653 1.00 0.00 C
5
+ HETATM 4 O1 UNL 1 10.570 1.081 0.645 1.00 0.00 O
6
+ HETATM 5 C3 UNL 1 12.298 -0.729 2.153 1.00 0.00 C
7
+ HETATM 6 O2 UNL 1 12.703 0.599 2.162 1.00 0.00 O
8
+ HETATM 7 C4 UNL 1 13.163 -1.494 1.196 1.00 0.00 C
9
+ HETATM 8 N2 UNL 1 9.905 -0.779 -0.513 1.00 0.00 N
10
+ HETATM 9 C5 UNL 1 9.558 0.037 -1.652 1.00 0.00 C
11
+ HETATM 10 C6 UNL 1 8.239 -0.221 -2.225 1.00 0.00 C
12
+ HETATM 11 O3 UNL 1 7.879 0.495 -3.194 1.00 0.00 O
13
+ HETATM 12 C7 UNL 1 10.656 -0.120 -2.738 1.00 0.00 C
14
+ HETATM 13 O4 UNL 1 10.276 0.685 -3.798 1.00 0.00 O
15
+ HETATM 14 C8 UNL 1 10.816 -1.572 -3.121 1.00 0.00 C
16
+ HETATM 15 N3 UNL 1 7.333 -1.240 -1.754 1.00 0.00 N
17
+ HETATM 16 C9 UNL 1 6.079 -1.422 -2.379 1.00 0.00 C
18
+ HETATM 17 C10 UNL 1 4.870 -1.304 -1.583 1.00 0.00 C
19
+ HETATM 18 O5 UNL 1 3.720 -1.500 -2.170 1.00 0.00 O
20
+ HETATM 19 C11 UNL 1 6.102 -2.723 -3.190 1.00 0.00 C
21
+ HETATM 20 N4 UNL 1 4.743 -0.995 -0.202 1.00 0.00 N
22
+ HETATM 21 C12 UNL 1 3.538 -0.875 0.555 1.00 0.00 C
23
+ HETATM 22 C13 UNL 1 2.494 -0.078 -0.140 1.00 0.00 C
24
+ HETATM 23 O6 UNL 1 2.744 0.636 -1.125 1.00 0.00 O
25
+ HETATM 24 C14 UNL 1 3.866 -0.182 1.834 1.00 0.00 C
26
+ HETATM 25 C15 UNL 1 5.343 -0.181 1.950 1.00 0.00 C
27
+ HETATM 26 C16 UNL 1 5.865 -0.770 0.675 1.00 0.00 C
28
+ HETATM 27 N5 UNL 1 1.116 -0.108 0.313 1.00 0.00 N
29
+ HETATM 28 C17 UNL 1 0.104 0.648 -0.353 1.00 0.00 C
30
+ HETATM 29 C18 UNL 1 -0.883 1.327 0.483 1.00 0.00 C
31
+ HETATM 30 O7 UNL 1 -0.893 1.093 1.714 1.00 0.00 O
32
+ HETATM 31 C19 UNL 1 -0.701 -0.285 -1.293 1.00 0.00 C
33
+ HETATM 32 C20 UNL 1 -1.307 -1.376 -0.491 1.00 0.00 C
34
+ HETATM 33 C21 UNL 1 -2.543 -1.241 0.086 1.00 0.00 C
35
+ HETATM 34 C22 UNL 1 -0.620 -2.551 -0.310 1.00 0.00 C
36
+ HETATM 35 C23 UNL 1 -3.142 -2.247 0.855 1.00 0.00 C
37
+ HETATM 36 C24 UNL 1 -1.196 -3.548 0.444 1.00 0.00 C
38
+ HETATM 37 C25 UNL 1 -2.447 -3.420 1.032 1.00 0.00 C
39
+ HETATM 38 N6 UNL 1 -1.838 2.243 -0.028 1.00 0.00 N
40
+ HETATM 39 C26 UNL 1 -2.787 2.852 0.916 1.00 0.00 C
41
+ HETATM 40 C27 UNL 1 -4.105 2.998 0.301 1.00 0.00 C
42
+ HETATM 41 O8 UNL 1 -5.038 3.536 0.991 1.00 0.00 O
43
+ HETATM 42 C28 UNL 1 -2.146 4.153 1.367 1.00 0.00 C
44
+ HETATM 43 C29 UNL 1 -2.991 4.850 2.360 1.00 0.00 C
45
+ HETATM 44 C30 UNL 1 -3.152 3.905 3.557 1.00 0.00 C
46
+ HETATM 45 C31 UNL 1 -2.254 6.069 2.955 1.00 0.00 C
47
+ HETATM 46 N7 UNL 1 -4.425 2.580 -1.035 1.00 0.00 N
48
+ HETATM 47 C32 UNL 1 -5.720 2.768 -1.613 1.00 0.00 C
49
+ HETATM 48 C33 UNL 1 -6.447 1.572 -2.008 1.00 0.00 C
50
+ HETATM 49 O9 UNL 1 -7.508 1.716 -2.681 1.00 0.00 O
51
+ HETATM 50 C34 UNL 1 -5.698 3.711 -2.808 1.00 0.00 C
52
+ HETATM 51 O10 UNL 1 -4.873 3.236 -3.814 1.00 0.00 O
53
+ HETATM 52 N8 UNL 1 -6.038 0.262 -1.682 1.00 0.00 N
54
+ HETATM 53 C35 UNL 1 -6.765 -0.900 -2.080 1.00 0.00 C
55
+ HETATM 54 C36 UNL 1 -8.140 -1.017 -1.579 1.00 0.00 C
56
+ HETATM 55 O11 UNL 1 -8.860 -2.001 -1.936 1.00 0.00 O
57
+ HETATM 56 N9 UNL 1 -8.701 -0.074 -0.708 1.00 0.00 N
58
+ HETATM 57 C37 UNL 1 -10.090 -0.252 -0.267 1.00 0.00 C
59
+ HETATM 58 C38 UNL 1 -10.887 0.926 -0.690 1.00 0.00 C
60
+ HETATM 59 O12 UNL 1 -10.266 1.979 -1.348 1.00 0.00 O
61
+ HETATM 60 C39 UNL 1 -10.119 -0.473 1.233 1.00 0.00 C
62
+ HETATM 61 C40 UNL 1 -11.510 -0.661 1.746 1.00 0.00 C
63
+ HETATM 62 C41 UNL 1 -12.240 -1.818 1.147 1.00 0.00 C
64
+ HETATM 63 C42 UNL 1 -11.583 -3.156 1.377 1.00 0.00 C
65
+ HETATM 64 N10 UNL 1 -12.384 -4.177 0.754 1.00 0.00 N1+
66
+ HETATM 65 O13 UNL 1 -12.126 1.044 -0.489 1.00 0.00 O
67
+ HETATM 66 H1 UNL 1 10.862 -2.684 2.798 1.00 0.00 H
68
+ HETATM 67 H2 UNL 1 9.477 -2.466 1.897 1.00 0.00 H
69
+ HETATM 68 H3 UNL 1 10.969 -2.858 1.145 1.00 0.00 H
70
+ HETATM 69 H4 UNL 1 10.277 -0.424 2.725 1.00 0.00 H
71
+ HETATM 70 H5 UNL 1 12.537 -1.134 3.181 1.00 0.00 H
72
+ HETATM 71 H6 UNL 1 13.205 0.781 1.340 1.00 0.00 H
73
+ HETATM 72 H7 UNL 1 14.197 -1.055 1.290 1.00 0.00 H
74
+ HETATM 73 H8 UNL 1 13.252 -2.573 1.474 1.00 0.00 H
75
+ HETATM 74 H9 UNL 1 12.889 -1.376 0.138 1.00 0.00 H
76
+ HETATM 75 H10 UNL 1 9.770 -1.792 -0.554 1.00 0.00 H
77
+ HETATM 76 H11 UNL 1 9.648 1.103 -1.362 1.00 0.00 H
78
+ HETATM 77 H12 UNL 1 11.610 0.194 -2.269 1.00 0.00 H
79
+ HETATM 78 H13 UNL 1 10.001 0.171 -4.585 1.00 0.00 H
80
+ HETATM 79 H14 UNL 1 9.823 -2.087 -3.214 1.00 0.00 H
81
+ HETATM 80 H15 UNL 1 11.268 -1.574 -4.149 1.00 0.00 H
82
+ HETATM 81 H16 UNL 1 11.506 -2.094 -2.461 1.00 0.00 H
83
+ HETATM 82 H17 UNL 1 7.726 -1.794 -0.949 1.00 0.00 H
84
+ HETATM 83 H18 UNL 1 5.992 -0.621 -3.187 1.00 0.00 H
85
+ HETATM 84 H19 UNL 1 7.084 -3.261 -3.044 1.00 0.00 H
86
+ HETATM 85 H20 UNL 1 6.056 -2.535 -4.278 1.00 0.00 H
87
+ HETATM 86 H21 UNL 1 5.243 -3.372 -2.934 1.00 0.00 H
88
+ HETATM 87 H22 UNL 1 3.187 -1.897 0.805 1.00 0.00 H
89
+ HETATM 88 H23 UNL 1 3.373 -0.644 2.721 1.00 0.00 H
90
+ HETATM 89 H24 UNL 1 3.519 0.896 1.783 1.00 0.00 H
91
+ HETATM 90 H25 UNL 1 5.736 0.856 2.124 1.00 0.00 H
92
+ HETATM 91 H26 UNL 1 5.711 -0.748 2.855 1.00 0.00 H
93
+ HETATM 92 H27 UNL 1 6.619 -0.056 0.249 1.00 0.00 H
94
+ HETATM 93 H28 UNL 1 6.320 -1.780 0.892 1.00 0.00 H
95
+ HETATM 94 H29 UNL 1 0.946 -0.715 1.143 1.00 0.00 H
96
+ HETATM 95 H30 UNL 1 0.566 1.365 -1.046 1.00 0.00 H
97
+ HETATM 96 H31 UNL 1 -1.463 0.361 -1.761 1.00 0.00 H
98
+ HETATM 97 H32 UNL 1 -0.026 -0.647 -2.086 1.00 0.00 H
99
+ HETATM 98 H33 UNL 1 -3.140 -0.332 -0.015 1.00 0.00 H
100
+ HETATM 99 H34 UNL 1 0.376 -2.684 -0.762 1.00 0.00 H
101
+ HETATM 100 H35 UNL 1 -4.122 -2.123 1.303 1.00 0.00 H
102
+ HETATM 101 H36 UNL 1 -0.689 -4.493 0.615 1.00 0.00 H
103
+ HETATM 102 H37 UNL 1 -2.902 -4.196 1.626 1.00 0.00 H
104
+ HETATM 103 H38 UNL 1 -1.865 2.484 -1.018 1.00 0.00 H
105
+ HETATM 104 H39 UNL 1 -2.831 2.204 1.799 1.00 0.00 H
106
+ HETATM 105 H40 UNL 1 -1.852 4.783 0.499 1.00 0.00 H
107
+ HETATM 106 H41 UNL 1 -1.197 3.871 1.864 1.00 0.00 H
108
+ HETATM 107 H42 UNL 1 -3.992 5.162 2.059 1.00 0.00 H
109
+ HETATM 108 H43 UNL 1 -2.161 3.376 3.654 1.00 0.00 H
110
+ HETATM 109 H44 UNL 1 -3.893 3.129 3.403 1.00 0.00 H
111
+ HETATM 110 H45 UNL 1 -3.279 4.470 4.507 1.00 0.00 H
112
+ HETATM 111 H46 UNL 1 -2.720 6.243 3.944 1.00 0.00 H
113
+ HETATM 112 H47 UNL 1 -1.213 5.749 3.136 1.00 0.00 H
114
+ HETATM 113 H48 UNL 1 -2.309 6.902 2.252 1.00 0.00 H
115
+ HETATM 114 H49 UNL 1 -3.701 2.121 -1.608 1.00 0.00 H
116
+ HETATM 115 H50 UNL 1 -6.310 3.356 -0.829 1.00 0.00 H
117
+ HETATM 116 H51 UNL 1 -5.517 4.752 -2.551 1.00 0.00 H
118
+ HETATM 117 H52 UNL 1 -6.745 3.653 -3.226 1.00 0.00 H
119
+ HETATM 118 H53 UNL 1 -5.349 3.097 -4.683 1.00 0.00 H
120
+ HETATM 119 H54 UNL 1 -5.151 0.186 -1.119 1.00 0.00 H
121
+ HETATM 120 H55 UNL 1 -6.707 -1.035 -3.192 1.00 0.00 H
122
+ HETATM 121 H56 UNL 1 -6.209 -1.804 -1.686 1.00 0.00 H
123
+ HETATM 122 H57 UNL 1 -8.227 0.755 -0.315 1.00 0.00 H
124
+ HETATM 123 H58 UNL 1 -10.492 -1.138 -0.790 1.00 0.00 H
125
+ HETATM 124 H59 UNL 1 -10.796 2.750 -1.759 1.00 0.00 H
126
+ HETATM 125 H60 UNL 1 -9.706 0.448 1.737 1.00 0.00 H
127
+ HETATM 126 H61 UNL 1 -9.464 -1.321 1.447 1.00 0.00 H
128
+ HETATM 127 H62 UNL 1 -12.134 0.237 1.666 1.00 0.00 H
129
+ HETATM 128 H63 UNL 1 -11.436 -0.875 2.849 1.00 0.00 H
130
+ HETATM 129 H64 UNL 1 -13.268 -1.828 1.592 1.00 0.00 H
131
+ HETATM 130 H65 UNL 1 -12.380 -1.631 0.057 1.00 0.00 H
132
+ HETATM 131 H66 UNL 1 -11.517 -3.405 2.460 1.00 0.00 H
133
+ HETATM 132 H67 UNL 1 -10.556 -3.126 0.958 1.00 0.00 H
134
+ HETATM 133 H68 UNL 1 -12.678 -4.934 1.427 1.00 0.00 H
135
+ HETATM 134 H69 UNL 1 -13.237 -3.765 0.351 1.00 0.00 H
136
+ HETATM 135 H70 UNL 1 -11.827 -4.695 0.010 1.00 0.00 H
137
+ CONECT 1 2 66 67 68
138
+ CONECT 2 3 5 69
139
+ CONECT 3 4 4 8
140
+ CONECT 5 6 7 70
141
+ CONECT 6 71
142
+ CONECT 7 72 73 74
143
+ CONECT 8 9 75
144
+ CONECT 9 10 12 76
145
+ CONECT 10 11 11 15
146
+ CONECT 12 13 14 77
147
+ CONECT 13 78
148
+ CONECT 14 79 80 81
149
+ CONECT 15 16 82
150
+ CONECT 16 17 19 83
151
+ CONECT 17 18 18 20
152
+ CONECT 19 84 85 86
153
+ CONECT 20 21 26
154
+ CONECT 21 22 24 87
155
+ CONECT 22 23 23 27
156
+ CONECT 24 25 88 89
157
+ CONECT 25 26 90 91
158
+ CONECT 26 92 93
159
+ CONECT 27 28 94
160
+ CONECT 28 29 31 95
161
+ CONECT 29 30 30 38
162
+ CONECT 31 32 96 97
163
+ CONECT 32 33 33 34
164
+ CONECT 33 35 98
165
+ CONECT 34 36 36 99
166
+ CONECT 35 37 37 100
167
+ CONECT 36 37 101
168
+ CONECT 37 102
169
+ CONECT 38 39 103
170
+ CONECT 39 40 42 104
171
+ CONECT 40 41 41 46
172
+ CONECT 42 43 105 106
173
+ CONECT 43 44 45 107
174
+ CONECT 44 108 109 110
175
+ CONECT 45 111 112 113
176
+ CONECT 46 47 114
177
+ CONECT 47 48 50 115
178
+ CONECT 48 49 49 52
179
+ CONECT 50 51 116 117
180
+ CONECT 51 118
181
+ CONECT 52 53 119
182
+ CONECT 53 54 120 121
183
+ CONECT 54 55 55 56
184
+ CONECT 56 57 122
185
+ CONECT 57 58 60 123
186
+ CONECT 58 59 65 65
187
+ CONECT 59 124
188
+ CONECT 60 61 125 126
189
+ CONECT 61 62 127 128
190
+ CONECT 62 63 129 130
191
+ CONECT 63 64 131 132
192
+ CONECT 64 133 134 135
193
+ END
6od6/6od6_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:39 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
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+ 6od6_ligand
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+ 47 50 1 0 0
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+
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12
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+ 2 C3 -31.6120 -46.0860 17.1710 C.ar 1 M7D 0.1267
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+ 3 C4 -32.0310 -45.0280 16.3670 C.ar 1 M7D -0.0031
16
+ 4 C5 -33.3840 -44.7040 16.3180 C.ar 1 M7D -0.0036
17
+ 5 C6 -34.2450 -45.4710 17.0840 C.ar 1 M7D 0.1362
18
+ 6 C8 -32.5610 -46.7890 17.9010 C.ar 1 M7D 0.0510
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+ 7 C12 -37.7690 -45.4820 18.2340 C.ar 1 M7D 0.0911
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+ 8 C15 -40.4500 -44.9920 18.8250 C.ar 1 M7D 0.1528
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+ 9 C17 -39.9280 -44.6100 17.5880 C.ar 1 M7D -0.0061
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+ 10 C18 -38.5870 -44.8590 17.2890 C.ar 1 M7D -0.0112
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+ 11 C19 -40.1740 -46.0590 21.1390 C.3 1 M7D 0.1203
24
+ 12 C24 -38.3580 -44.9370 22.9190 C.2 1 M7D 0.1010
25
+ 13 C27 -39.3370 -42.9110 22.9370 C.2 1 M7D 0.0137
26
+ 14 C13 -38.2970 -45.8670 19.4680 C.ar 1 M7D -0.0185
27
+ 15 C14 -39.6380 -45.6220 19.7680 C.ar 1 M7D 0.0191
28
+ 16 C20 -41.3640 -46.9510 20.9130 C.3 1 M7D -0.0417
29
+ 17 C22 -38.2670 -46.3620 22.6730 C.cat 1 M7D 0.2463
30
+ 18 C25 -37.4530 -44.0440 23.4570 C.2 1 M7D -0.0820
31
+ 19 C26 -38.0720 -42.7680 23.4670 C.2 1 M7D -0.0873
32
+ 20 C29 -40.6300 -44.8740 22.0260 C.3 1 M7D 0.0744
33
+ 21 C9 -35.6660 -45.1300 17.0310 C.2 1 M7D 0.2558
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39
+ 27 N28 -39.4840 -44.2210 22.6150 N.pl3 1 M7D -0.2816
40
+ 28 N7 -33.8830 -46.5050 17.8750 N.ar 1 M7D -0.2641
41
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42
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44
+ 32 H3 -32.2244 -47.6091 18.5249 H 1 M7D 0.0939
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+ 33 H4 -40.5638 -44.1200 16.8595 H 1 M7D 0.0657
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+ 34 H5 -38.1820 -44.5695 16.3261 H 1 M7D 0.0763
47
+ 35 H6 -40.0767 -42.1232 22.8025 H 1 M7D 0.0796
48
+ 36 H7 -37.6624 -46.3585 20.1965 H 1 M7D 0.0677
49
+ 37 H8 -41.7667 -47.2779 21.8831 H 1 M7D 0.0172
50
+ 38 H9 -41.0571 -47.8307 20.3282 H 1 M7D 0.0172
51
+ 39 H10 -42.1385 -46.3967 20.3625 H 1 M7D 0.0172
52
+ 40 H11 -36.4490 -44.2765 23.8088 H 1 M7D 0.0273
53
+ 41 H12 -37.6280 -41.8416 23.8284 H 1 M7D 0.0273
54
+ 42 H13 -41.2847 -45.2500 22.8260 H 1 M7D 0.0562
55
+ 43 H14 -41.1831 -44.1504 21.4092 H 1 M7D 0.0562
56
+ 44 H15 -35.9686 -46.4568 18.5520 H 1 M7D 0.2251
57
+ 45 H16 -39.1013 -47.8736 21.6535 H 1 M7D 0.3097
58
+ 46 H17 -36.6521 -46.6879 23.9460 H 1 M7D 0.3180
59
+ 47 H18 -37.2712 -48.1373 23.1102 H 1 M7D 0.3180
60
+ @<TRIPOS>BOND
61
+ 1 2 1 1
62
+ 2 1 23 3
63
+ 3 3 2 ar
64
+ 4 6 2 ar
65
+ 5 4 3 ar
66
+ 6 5 4 ar
67
+ 7 21 5 1
68
+ 8 5 28 ar
69
+ 9 28 6 ar
70
+ 10 7 10 ar
71
+ 11 7 14 ar
72
+ 12 24 7 1
73
+ 13 9 8 ar
74
+ 14 15 8 ar
75
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76
+ 16 10 9 ar
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78
+ 18 11 16 1
79
+ 19 11 20 1
80
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81
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82
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83
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84
+ 24 13 19 2
85
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104
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105
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106
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107
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108
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109
+ 49 26 46 1
110
+ 50 26 47 1
111
+ @<TRIPOS>SUBSTRUCTURE
112
+ 1 M7D 1
113
+
6od6/6od6_ligand.sdf ADDED
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1
+ 6od6_ligand
2
+ -I-interpret-
3
+
4
+ 46 49 0 0 0 0 0 0 0 0999 V2000
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+ -30.2300 -46.4360 17.2360 C 0 0 0 0 0
6
+ -31.6120 -46.0860 17.1710 C 0 0 0 0 0
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+ -32.0310 -45.0280 16.3670 C 0 0 0 0 0
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+ -33.3840 -44.7040 16.3180 C 0 0 0 0 0
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+ -34.2450 -45.4710 17.0840 C 0 0 0 0 0
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+ -32.5610 -46.7890 17.9010 C 0 0 0 0 0
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+ -37.7690 -45.4820 18.2340 C 0 0 0 0 0
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+ -38.5870 -44.8590 17.2890 C 0 0 0 0 0
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+ -40.1740 -46.0590 21.1390 C 0 0 0 0 0
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+ -38.2670 -46.3620 22.6730 C 0 0 0 0 0
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+ -37.4530 -44.0440 23.4570 C 0 0 0 0 0
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+ -38.0720 -42.7680 23.4670 C 0 0 0 0 0
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+ -40.6300 -44.8740 22.0260 C 0 0 0 0 0
25
+ -35.6660 -45.1300 17.0310 C 0 0 0 0 0
26
+ -41.7410 -44.7560 19.1050 F 0 0 0 0 0
27
+ -29.1050 -46.7170 17.2840 N 0 0 0 0 0
28
+ -36.4140 -45.7590 17.9910 N 0 0 0 0 0
29
+ -39.1360 -46.8610 21.8390 N 0 0 0 0 0
30
+ -37.3190 -47.1250 23.2940 N 0 0 0 0 0
31
+ -39.4840 -44.2210 22.6150 N 0 0 0 0 0
32
+ -33.8830 -46.5050 17.8750 N 0 0 0 0 0
33
+ -36.0590 -44.3510 16.1780 O 0 0 0 0 0
34
+ -31.3071 -44.4600 15.7826 H 0 0 0 0 0
35
+ -33.7497 -43.8818 15.7030 H 0 0 0 0 0
36
+ -32.2226 -47.6136 18.5284 H 0 0 0 0 0
37
+ -40.5673 -44.1173 16.8554 H 0 0 0 0 0
38
+ -38.1798 -44.5679 16.3207 H 0 0 0 0 0
39
+ -40.0774 -42.1224 22.8024 H 0 0 0 0 0
40
+ -37.6589 -46.3612 20.2005 H 0 0 0 0 0
41
+ -42.1306 -46.4007 20.3675 H 0 0 0 0 0
42
+ -41.0586 -47.8222 20.3335 H 0 0 0 0 0
43
+ -41.7621 -47.2742 21.8749 H 0 0 0 0 0
44
+ -36.4480 -44.2767 23.8092 H 0 0 0 0 0
45
+ -37.6276 -41.8408 23.8287 H 0 0 0 0 0
46
+ -41.2734 -45.2507 22.8211 H 0 0 0 0 0
47
+ -41.1722 -44.1561 21.4107 H 0 0 0 0 0
48
+ -35.9597 -46.4708 18.5632 H 0 0 0 0 0
49
+ -39.1017 -47.8637 21.6553 H 0 0 0 0 0
50
+ -36.6610 -46.6928 23.9425 H 0 0 0 0 0
51
+ 2 1 1 0 0 0
52
+ 1 23 3 0 0 0
53
+ 3 2 4 0 0 0
54
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55
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56
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57
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58
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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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68
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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
+ 17 26 2 0 0 0
79
+ 18 19 4 0 0 0
80
+ 20 27 1 0 0 0
81
+ 21 24 1 0 0 0
82
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83
+ 3 30 1 0 0 0
84
+ 4 31 1 0 0 0
85
+ 6 32 1 0 0 0
86
+ 9 33 1 0 0 0
87
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88
+ 13 35 1 0 0 0
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
+ 19 41 1 0 0 0
95
+ 20 42 1 0 0 0
96
+ 20 43 1 0 0 0
97
+ 24 44 1 0 0 0
98
+ 25 45 1 0 0 0
99
+ 26 46 1 0 0 0
100
+ M END
101
+ $$$$
6od6/6od6_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6od6/6od6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6od6/6od6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6od6/6od6_rdkit_ligand.pdb ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6od6_ligand
2
+ HETATM 1 C1 UNL 1 8.474 0.353 2.066 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 7.189 0.227 1.362 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 6.877 -0.862 0.597 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 5.633 -0.926 -0.052 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 4.715 0.086 0.064 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 6.236 1.233 1.458 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 1.180 1.135 -1.042 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -1.358 1.161 -2.080 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -0.328 1.710 -2.796 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 0.939 1.697 -2.282 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 -2.308 0.016 -0.084 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 -4.999 -0.633 0.415 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 -4.890 -2.716 -0.297 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 0.110 0.580 -0.329 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 -1.169 0.588 -0.840 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 -1.809 -0.470 1.275 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 -4.523 0.724 0.628 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 -6.184 -1.284 0.784 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 -6.093 -2.573 0.333 1.00 0.00 C
21
+ HETATM 20 C20 UNL 1 -2.953 -1.153 -0.753 1.00 0.00 C
22
+ HETATM 21 C21 UNL 1 3.405 0.039 -0.597 1.00 0.00 C
23
+ HETATM 22 F1 UNL 1 -2.616 1.183 -2.611 1.00 0.00 F
24
+ HETATM 23 N1 UNL 1 9.459 0.465 2.605 1.00 0.00 N
25
+ HETATM 24 N2 UNL 1 2.465 1.094 -0.442 1.00 0.00 N
26
+ HETATM 25 N3 UNL 1 -3.249 1.096 0.144 1.00 0.00 N
27
+ HETATM 26 N4 UNL 1 -5.294 1.548 1.261 1.00 0.00 N
28
+ HETATM 27 N5 UNL 1 -4.245 -1.518 -0.232 1.00 0.00 N
29
+ HETATM 28 N6 UNL 1 5.058 1.135 0.822 1.00 0.00 N
30
+ HETATM 29 O1 UNL 1 3.082 -0.936 -1.318 1.00 0.00 O
31
+ HETATM 30 H1 UNL 1 7.596 -1.664 0.503 1.00 0.00 H
32
+ HETATM 31 H2 UNL 1 5.390 -1.791 -0.659 1.00 0.00 H
33
+ HETATM 32 H3 UNL 1 6.522 2.076 2.076 1.00 0.00 H
34
+ HETATM 33 H4 UNL 1 -0.502 2.149 -3.757 1.00 0.00 H
35
+ HETATM 34 H5 UNL 1 1.794 2.118 -2.808 1.00 0.00 H
36
+ HETATM 35 H6 UNL 1 -4.495 -3.606 -0.766 1.00 0.00 H
37
+ HETATM 36 H7 UNL 1 0.254 0.130 0.641 1.00 0.00 H
38
+ HETATM 37 H8 UNL 1 -1.087 -1.297 1.131 1.00 0.00 H
39
+ HETATM 38 H9 UNL 1 -2.683 -0.814 1.880 1.00 0.00 H
40
+ HETATM 39 H10 UNL 1 -1.411 0.404 1.804 1.00 0.00 H
41
+ HETATM 40 H11 UNL 1 -6.977 -0.789 1.329 1.00 0.00 H
42
+ HETATM 41 H12 UNL 1 -6.839 -3.330 0.455 1.00 0.00 H
43
+ HETATM 42 H13 UNL 1 -2.279 -2.051 -0.615 1.00 0.00 H
44
+ HETATM 43 H14 UNL 1 -2.977 -1.012 -1.859 1.00 0.00 H
45
+ HETATM 44 H15 UNL 1 2.796 1.891 0.181 1.00 0.00 H
46
+ HETATM 45 H16 UNL 1 -2.993 2.058 -0.033 1.00 0.00 H
47
+ HETATM 46 H17 UNL 1 -4.910 2.530 1.396 1.00 0.00 H
48
+ CONECT 1 2 23 23 23
49
+ CONECT 2 3 3 6
50
+ CONECT 3 4 30
51
+ CONECT 4 5 5 31
52
+ CONECT 5 21 28
53
+ CONECT 6 28 28 32
54
+ CONECT 7 10 10 14 24
55
+ CONECT 8 9 9 15 22
56
+ CONECT 9 10 33
57
+ CONECT 10 34
58
+ CONECT 11 15 16 20 25
59
+ CONECT 12 17 18 18 27
60
+ CONECT 13 19 19 27 35
61
+ CONECT 14 15 15 36
62
+ CONECT 16 37 38 39
63
+ CONECT 17 25 26 26
64
+ CONECT 18 19 40
65
+ CONECT 19 41
66
+ CONECT 20 27 42 43
67
+ CONECT 21 24 29 29
68
+ CONECT 24 44
69
+ CONECT 25 45
70
+ CONECT 26 46
71
+ END
6oi8/6oi8_ligand.mol2 ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:43 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6oi8_ligand
7
+ 52 57 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CAJ 34.4490 101.3020 0.8400 C.3 1 MQV 0.0422
14
+ 2 CAI 35.6130 100.7470 0.0330 C.3 1 MQV 0.0330
15
+ 3 CAH 36.8900 101.5780 -0.1280 C.3 1 MQV -0.0137
16
+ 4 NAA 38.1130 100.8440 -0.4810 N.4 1 MQV 0.2212
17
+ 5 CAL 35.7670 101.6500 -1.1720 C.3 1 MQV 0.0330
18
+ 6 CAK 34.7920 102.7980 -1.0890 C.3 1 MQV 0.0422
19
+ 7 NAB 34.1460 102.6780 0.3030 N.pl3 1 MQV -0.2847
20
+ 8 CAM 33.3580 103.4740 1.0670 C.ar 1 MQV 0.1276
21
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6oi8/6oi8_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oi8/6oi8_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oi8/6oi8_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oi8/6oi8_rdkit_ligand.pdb ADDED
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+ HETATM 52 H21 UNL 1 -4.252 -1.583 -0.873 1.00 0.00 H
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+ END
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+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:17:06 2021
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+ ###
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+
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+ M END
510
+ $$$$
6oie/6oie_protein_alphafold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,855 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C MET A 1 112.102 7.136 22.357 1.00 84.11 C
2
+ ATOM 2 CA MET A 1 110.960 6.998 21.355 1.00 84.11 C
3
+ ATOM 3 CB MET A 1 109.627 6.866 22.095 1.00 84.11 C
4
+ ATOM 4 CE MET A 1 106.624 9.093 20.177 1.00 84.11 C
5
+ ATOM 5 CG MET A 1 108.419 7.232 21.249 1.00 84.11 C
6
+ ATOM 6 N MET A 1 111.176 5.854 20.475 1.00 84.11 N
7
+ ATOM 7 O MET A 1 112.735 6.145 22.723 1.00 84.11 O
8
+ ATOM 8 SD MET A 1 108.168 9.046 21.130 1.00 84.11 S
9
+ ATOM 9 C ASP A 2 113.013 8.200 25.040 1.00 95.27 C
10
+ ATOM 10 CA ASP A 2 113.409 8.662 23.640 1.00 95.27 C
11
+ ATOM 11 CB ASP A 2 113.794 10.143 23.663 1.00 95.27 C
12
+ ATOM 12 CG ASP A 2 114.481 10.598 22.388 1.00 95.27 C
13
+ ATOM 13 N ASP A 2 112.330 8.429 22.685 1.00 95.27 N
14
+ ATOM 14 O ASP A 2 111.880 8.415 25.473 1.00 95.27 O
15
+ ATOM 15 OD1 ASP A 2 115.084 9.757 21.687 1.00 95.27 O
16
+ ATOM 16 OD2 ASP A 2 114.423 11.810 22.084 1.00 95.27 O
17
+ ATOM 17 C PRO A 3 113.383 8.297 28.056 1.00 97.45 C
18
+ ATOM 18 CA PRO A 3 113.597 7.127 27.097 1.00 97.45 C
19
+ ATOM 19 CB PRO A 3 114.833 6.316 27.494 1.00 97.45 C
20
+ ATOM 20 CD PRO A 3 115.121 6.969 25.169 1.00 97.45 C
21
+ ATOM 21 CG PRO A 3 115.472 5.932 26.198 1.00 97.45 C
22
+ ATOM 22 N PRO A 3 113.904 7.563 25.733 1.00 97.45 N
23
+ ATOM 23 O PRO A 3 114.134 9.275 28.020 1.00 97.45 O
24
+ ATOM 24 C ILE A 4 112.965 8.767 31.160 1.00 97.61 C
25
+ ATOM 25 CA ILE A 4 112.127 9.208 29.963 1.00 97.61 C
26
+ ATOM 26 CB ILE A 4 110.636 9.305 30.359 1.00 97.61 C
27
+ ATOM 27 CD1 ILE A 4 108.296 9.711 29.398 1.00 97.61 C
28
+ ATOM 28 CG1 ILE A 4 109.799 9.799 29.173 1.00 97.61 C
29
+ ATOM 29 CG2 ILE A 4 110.458 10.221 31.573 1.00 97.61 C
30
+ ATOM 30 N ILE A 4 112.325 8.282 28.853 1.00 97.61 N
31
+ ATOM 31 O ILE A 4 112.817 7.645 31.650 1.00 97.61 O
32
+ ATOM 32 C PRO A 5 114.223 9.182 34.079 1.00 98.14 C
33
+ ATOM 33 CA PRO A 5 114.805 9.143 32.668 1.00 98.14 C
34
+ ATOM 34 CB PRO A 5 115.949 10.151 32.521 1.00 98.14 C
35
+ ATOM 35 CD PRO A 5 114.133 11.089 31.202 1.00 98.14 C
36
+ ATOM 36 CG PRO A 5 115.285 11.424 32.106 1.00 98.14 C
37
+ ATOM 37 N PRO A 5 113.845 9.572 31.648 1.00 98.14 N
38
+ ATOM 38 O PRO A 5 114.926 9.530 35.031 1.00 98.14 O
39
+ ATOM 39 C ILE A 6 111.311 7.831 35.538 1.00 98.59 C
40
+ ATOM 40 CA ILE A 6 112.198 9.071 35.447 1.00 98.59 C
41
+ ATOM 41 CB ILE A 6 111.350 10.350 35.629 1.00 98.59 C
42
+ ATOM 42 CD1 ILE A 6 111.503 12.908 35.665 1.00 98.59 C
43
+ ATOM 43 CG1 ILE A 6 112.256 11.585 35.704 1.00 98.59 C
44
+ ATOM 44 CG2 ILE A 6 110.469 10.241 36.877 1.00 98.59 C
45
+ ATOM 45 N ILE A 6 112.906 9.078 34.172 1.00 98.59 N
46
+ ATOM 46 O ILE A 6 110.608 7.491 34.584 1.00 98.59 O
47
+ ATOM 47 C CYS A 7 109.097 6.397 37.054 1.00 98.75 C
48
+ ATOM 48 CA CYS A 7 110.547 5.966 36.864 1.00 98.75 C
49
+ ATOM 49 CB CYS A 7 111.026 5.200 38.096 1.00 98.75 C
50
+ ATOM 50 N CYS A 7 111.405 7.119 36.614 1.00 98.75 N
51
+ ATOM 51 O CYS A 7 108.805 7.258 37.885 1.00 98.75 O
52
+ ATOM 52 SG CYS A 7 109.951 3.825 38.562 1.00 98.75 S
53
+ ATOM 53 C SER A 8 106.148 5.681 37.670 1.00 98.16 C
54
+ ATOM 54 CA SER A 8 106.803 6.117 36.364 1.00 98.16 C
55
+ ATOM 55 CB SER A 8 106.062 5.496 35.180 1.00 98.16 C
56
+ ATOM 56 N SER A 8 108.215 5.752 36.332 1.00 98.16 N
57
+ ATOM 57 O SER A 8 105.019 6.079 37.968 1.00 98.16 O
58
+ ATOM 58 OG SER A 8 106.580 5.979 33.953 1.00 98.16 O
59
+ ATOM 59 C PHE A 9 106.685 5.133 40.959 1.00 98.14 C
60
+ ATOM 60 CA PHE A 9 106.260 4.367 39.713 1.00 98.14 C
61
+ ATOM 61 CB PHE A 9 106.650 2.892 39.844 1.00 98.14 C
62
+ ATOM 62 CD1 PHE A 9 104.867 1.477 38.772 1.00 98.14 C
63
+ ATOM 63 CD2 PHE A 9 106.941 1.762 37.617 1.00 98.14 C
64
+ ATOM 64 CE1 PHE A 9 104.395 0.676 37.734 1.00 98.14 C
65
+ ATOM 65 CE2 PHE A 9 106.476 0.963 36.577 1.00 98.14 C
66
+ ATOM 66 CG PHE A 9 106.142 2.026 38.722 1.00 98.14 C
67
+ ATOM 67 CZ PHE A 9 105.203 0.421 36.638 1.00 98.14 C
68
+ ATOM 68 N PHE A 9 106.858 4.949 38.517 1.00 98.14 N
69
+ ATOM 69 O PHE A 9 105.866 5.399 41.840 1.00 98.14 O
70
+ ATOM 70 C CYS A 10 108.946 7.483 42.030 1.00 98.59 C
71
+ ATOM 71 CA CYS A 10 108.471 6.061 42.305 1.00 98.59 C
72
+ ATOM 72 CB CYS A 10 109.607 5.244 42.921 1.00 98.59 C
73
+ ATOM 73 N CYS A 10 107.988 5.427 41.084 1.00 98.59 N
74
+ ATOM 74 O CYS A 10 109.366 8.191 42.948 1.00 98.59 O
75
+ ATOM 75 SG CYS A 10 111.121 5.246 41.937 1.00 98.59 S
76
+ ATOM 76 C LEU A 11 110.888 9.451 40.547 1.00 98.37 C
77
+ ATOM 77 CA LEU A 11 109.400 9.211 40.319 1.00 98.37 C
78
+ ATOM 78 CB LEU A 11 108.581 10.300 41.017 1.00 98.37 C
79
+ ATOM 79 CD1 LEU A 11 106.387 11.378 41.574 1.00 98.37 C
80
+ ATOM 80 CD2 LEU A 11 106.686 10.210 39.374 1.00 98.37 C
81
+ ATOM 81 CG LEU A 11 107.063 10.218 40.851 1.00 98.37 C
82
+ ATOM 82 N LEU A 11 109.007 7.890 40.800 1.00 98.37 N
83
+ ATOM 83 O LEU A 11 111.361 10.586 40.438 1.00 98.37 O
84
+ ATOM 84 C GLY A 12 113.753 8.247 39.684 1.00 98.47 C
85
+ ATOM 85 CA GLY A 12 113.055 8.422 41.019 1.00 98.47 C
86
+ ATOM 86 N GLY A 12 111.605 8.354 40.919 1.00 98.47 N
87
+ ATOM 87 O GLY A 12 113.122 7.884 38.690 1.00 98.47 O
88
+ ATOM 88 C THR A 13 116.829 7.114 38.694 1.00 98.59 C
89
+ ATOM 89 CA THR A 13 115.964 8.352 38.476 1.00 98.59 C
90
+ ATOM 90 CB THR A 13 116.867 9.572 38.210 1.00 98.59 C
91
+ ATOM 91 CG2 THR A 13 116.042 10.847 38.077 1.00 98.59 C
92
+ ATOM 92 N THR A 13 115.090 8.579 39.621 1.00 98.59 N
93
+ ATOM 93 O THR A 13 116.631 6.374 39.661 1.00 98.59 O
94
+ ATOM 94 OG1 THR A 13 117.787 9.722 39.298 1.00 98.59 O
95
+ ATOM 95 C LYS A 14 119.475 5.951 39.167 1.00 98.66 C
96
+ ATOM 96 CA LYS A 14 118.648 5.794 37.894 1.00 98.66 C
97
+ ATOM 97 CB LYS A 14 119.571 5.687 36.680 1.00 98.66 C
98
+ ATOM 98 CD LYS A 14 121.463 6.663 35.337 1.00 98.66 C
99
+ ATOM 99 CE LYS A 14 122.500 7.775 35.248 1.00 98.66 C
100
+ ATOM 100 CG LYS A 14 120.548 6.845 36.540 1.00 98.66 C
101
+ ATOM 101 N LYS A 14 117.715 6.904 37.732 1.00 98.66 N
102
+ ATOM 102 NZ LYS A 14 123.418 7.585 34.085 1.00 98.66 N
103
+ ATOM 103 O LYS A 14 120.030 4.976 39.678 1.00 98.66 O
104
+ ATOM 104 C GLU A 15 119.629 7.035 42.170 1.00 98.69 C
105
+ ATOM 105 CA GLU A 15 120.340 7.424 40.877 1.00 98.69 C
106
+ ATOM 106 CB GLU A 15 120.741 8.902 40.921 1.00 98.69 C
107
+ ATOM 107 CD GLU A 15 122.839 8.542 39.535 1.00 98.69 C
108
+ ATOM 108 CG GLU A 15 121.566 9.351 39.724 1.00 98.69 C
109
+ ATOM 109 N GLU A 15 119.503 7.154 39.712 1.00 98.69 N
110
+ ATOM 110 O GLU A 15 120.261 6.927 43.224 1.00 98.69 O
111
+ ATOM 111 OE1 GLU A 15 123.300 8.396 38.380 1.00 98.69 O
112
+ ATOM 112 OE2 GLU A 15 123.380 8.049 40.550 1.00 98.69 O
113
+ ATOM 113 C SER A 16 116.216 5.932 43.079 1.00 98.51 C
114
+ ATOM 114 CA SER A 16 117.518 6.675 43.365 1.00 98.51 C
115
+ ATOM 115 CB SER A 16 117.214 8.003 44.058 1.00 98.51 C
116
+ ATOM 116 N SER A 16 118.279 6.899 42.141 1.00 98.51 N
117
+ ATOM 117 O SER A 16 115.252 6.524 42.588 1.00 98.51 O
118
+ ATOM 118 OG SER A 16 116.574 7.786 45.304 1.00 98.51 O
119
+ ATOM 119 C ASN A 17 114.154 4.099 44.685 1.00 98.52 C
120
+ ATOM 120 CA ASN A 17 114.954 3.910 43.399 1.00 98.52 C
121
+ ATOM 121 CB ASN A 17 115.197 2.422 43.139 1.00 98.52 C
122
+ ATOM 122 CG ASN A 17 115.958 1.749 44.265 1.00 98.52 C
123
+ ATOM 123 N ASN A 17 116.219 4.636 43.444 1.00 98.52 N
124
+ ATOM 124 ND2 ASN A 17 116.460 0.548 44.006 1.00 98.52 N
125
+ ATOM 125 O ASN A 17 114.452 4.992 45.482 1.00 98.52 O
126
+ ATOM 126 OD1 ASN A 17 116.095 2.305 45.358 1.00 98.52 O
127
+ ATOM 127 C ARG A 18 112.985 3.363 47.430 1.00 97.48 C
128
+ ATOM 128 CA ARG A 18 112.203 3.515 46.130 1.00 97.48 C
129
+ ATOM 129 CB ARG A 18 111.065 2.493 46.080 1.00 97.48 C
130
+ ATOM 130 CD ARG A 18 108.723 1.948 45.329 1.00 97.48 C
131
+ ATOM 131 CG ARG A 18 109.889 2.921 45.218 1.00 97.48 C
132
+ ATOM 132 CZ ARG A 18 106.523 1.599 44.256 1.00 97.48 C
133
+ ATOM 133 N ARG A 18 113.078 3.365 44.971 1.00 97.48 N
134
+ ATOM 134 NE ARG A 18 107.618 2.329 44.456 1.00 97.48 N
135
+ ATOM 135 NH1 ARG A 18 106.367 0.431 44.867 1.00 97.48 N
136
+ ATOM 136 NH2 ARG A 18 105.578 2.042 43.440 1.00 97.48 N
137
+ ATOM 137 O ARG A 18 112.633 3.967 48.446 1.00 97.48 O
138
+ ATOM 138 C GLU A 19 115.979 3.352 48.541 1.00 97.99 C
139
+ ATOM 139 CA GLU A 19 114.819 2.361 48.495 1.00 97.99 C
140
+ ATOM 140 CB GLU A 19 115.353 0.926 48.493 1.00 97.99 C
141
+ ATOM 141 CD GLU A 19 114.815 -1.545 48.732 1.00 97.99 C
142
+ ATOM 142 CG GLU A 19 114.265 -0.134 48.595 1.00 97.99 C
143
+ ATOM 143 N GLU A 19 113.970 2.595 47.331 1.00 97.99 N
144
+ ATOM 144 O GLU A 19 116.920 3.178 49.317 1.00 97.99 O
145
+ ATOM 145 OE1 GLU A 19 114.016 -2.509 48.748 1.00 97.99 O
146
+ ATOM 146 OE2 GLU A 19 116.055 -1.688 48.825 1.00 97.99 O
147
+ ATOM 147 C LYS A 20 118.277 4.796 47.273 1.00 98.07 C
148
+ ATOM 148 CA LYS A 20 116.916 5.364 47.663 1.00 98.07 C
149
+ ATOM 149 CB LYS A 20 117.020 6.099 49.000 1.00 98.07 C
150
+ ATOM 150 CD LYS A 20 115.919 7.575 50.717 1.00 98.07 C
151
+ ATOM 151 CE LYS A 20 114.637 8.284 51.132 1.00 98.07 C
152
+ ATOM 152 CG LYS A 20 115.725 6.765 49.442 1.00 98.07 C
153
+ ATOM 153 N LYS A 20 115.907 4.311 47.733 1.00 98.07 N
154
+ ATOM 154 NZ LYS A 20 114.835 9.116 52.357 1.00 98.07 N
155
+ ATOM 155 O LYS A 20 119.312 5.276 47.737 1.00 98.07 O
156
+ ATOM 156 C LYS A 21 119.608 3.293 44.452 1.00 98.45 C
157
+ ATOM 157 CA LYS A 21 119.537 3.128 45.968 1.00 98.45 C
158
+ ATOM 158 CB LYS A 21 119.603 1.644 46.337 1.00 98.45 C
159
+ ATOM 159 CD LYS A 21 119.738 -0.108 48.138 1.00 98.45 C
160
+ ATOM 160 CE LYS A 21 119.816 -0.371 49.636 1.00 98.45 C
161
+ ATOM 161 CG LYS A 21 119.731 1.383 47.830 1.00 98.45 C
162
+ ATOM 162 N LYS A 21 118.323 3.735 46.507 1.00 98.45 N
163
+ ATOM 163 NZ LYS A 21 119.694 -1.826 49.951 1.00 98.45 N
164
+ ATOM 164 O LYS A 21 118.577 3.325 43.777 1.00 98.45 O
165
+ ATOM 165 C PRO A 22 120.482 2.171 41.854 1.00 98.63 C
166
+ ATOM 166 CA PRO A 22 120.986 3.449 42.520 1.00 98.63 C
167
+ ATOM 167 CB PRO A 22 122.491 3.624 42.295 1.00 98.63 C
168
+ ATOM 168 CD PRO A 22 122.132 3.652 44.700 1.00 98.63 C
169
+ ATOM 169 CG PRO A 22 123.012 4.154 43.592 1.00 98.63 C
170
+ ATOM 170 N PRO A 22 120.866 3.411 43.980 1.00 98.63 N
171
+ ATOM 171 O PRO A 22 120.671 1.075 42.389 1.00 98.63 O
172
+ ATOM 172 C GLU A 23 118.875 1.654 38.542 1.00 98.54 C
173
+ ATOM 173 CA GLU A 23 119.166 1.204 39.971 1.00 98.54 C
174
+ ATOM 174 CB GLU A 23 117.894 0.645 40.615 1.00 98.54 C
175
+ ATOM 175 CD GLU A 23 116.178 -1.226 40.678 1.00 98.54 C
176
+ ATOM 176 CG GLU A 23 117.431 -0.674 40.017 1.00 98.54 C
177
+ ATOM 177 N GLU A 23 119.708 2.299 40.770 1.00 98.54 N
178
+ ATOM 178 O GLU A 23 118.123 2.608 38.327 1.00 98.54 O
179
+ ATOM 179 OE1 GLU A 23 115.929 -2.450 40.582 1.00 98.54 O
180
+ ATOM 180 OE2 GLU A 23 115.440 -0.429 41.299 1.00 98.54 O
181
+ ATOM 181 C GLU A 24 117.736 1.126 35.821 1.00 98.22 C
182
+ ATOM 182 CA GLU A 24 119.212 1.243 36.189 1.00 98.22 C
183
+ ATOM 183 CB GLU A 24 120.054 0.351 35.273 1.00 98.22 C
184
+ ATOM 184 CD GLU A 24 121.931 2.022 34.899 1.00 98.22 C
185
+ ATOM 185 CG GLU A 24 121.549 0.623 35.354 1.00 98.22 C
186
+ ATOM 186 N GLU A 24 119.437 0.895 37.589 1.00 98.22 N
187
+ ATOM 187 O GLU A 24 117.022 0.278 36.359 1.00 98.22 O
188
+ ATOM 188 OE1 GLU A 24 122.684 2.711 35.622 1.00 98.22 O
189
+ ATOM 189 OE2 GLU A 24 121.470 2.432 33.810 1.00 98.22 O
190
+ ATOM 190 C LEU A 25 115.797 1.099 33.217 1.00 98.49 C
191
+ ATOM 191 CA LEU A 25 115.945 1.978 34.455 1.00 98.49 C
192
+ ATOM 192 CB LEU A 25 115.467 3.400 34.145 1.00 98.49 C
193
+ ATOM 193 CD1 LEU A 25 115.166 5.791 34.834 1.00 98.49 C
194
+ ATOM 194 CD2 LEU A 25 114.338 3.946 36.320 1.00 98.49 C
195
+ ATOM 195 CG LEU A 25 115.415 4.370 35.326 1.00 98.49 C
196
+ ATOM 196 N LEU A 25 117.328 1.994 34.919 1.00 98.49 N
197
+ ATOM 197 O LEU A 25 116.735 0.969 32.427 1.00 98.49 O
198
+ ATOM 198 C LEU A 26 113.200 0.924 31.174 1.00 98.26 C
199
+ ATOM 199 CA LEU A 26 114.128 -0.071 31.863 1.00 98.26 C
200
+ ATOM 200 CB LEU A 26 113.388 -1.389 32.110 1.00 98.26 C
201
+ ATOM 201 CD1 LEU A 26 113.296 -3.672 33.144 1.00 98.26 C
202
+ ATOM 202 CD2 LEU A 26 115.281 -3.001 31.763 1.00 98.26 C
203
+ ATOM 203 CG LEU A 26 114.208 -2.520 32.733 1.00 98.26 C
204
+ ATOM 204 N LEU A 26 114.635 0.473 33.118 1.00 98.26 N
205
+ ATOM 205 O LEU A 26 112.386 1.577 31.831 1.00 98.26 O
206
+ ATOM 206 C SER A 27 111.758 1.282 28.001 1.00 98.22 C
207
+ ATOM 207 CA SER A 27 112.507 1.972 29.135 1.00 98.22 C
208
+ ATOM 208 CB SER A 27 113.363 3.109 28.575 1.00 98.22 C
209
+ ATOM 209 N SER A 27 113.335 1.025 29.874 1.00 98.22 N
210
+ ATOM 210 O SER A 27 112.327 0.455 27.286 1.00 98.22 O
211
+ ATOM 211 OG SER A 27 114.082 3.756 29.612 1.00 98.22 O
212
+ ATOM 212 C CYS A 28 110.258 1.596 25.446 1.00 97.80 C
213
+ ATOM 213 CA CYS A 28 109.730 1.157 26.807 1.00 97.80 C
214
+ ATOM 214 CB CYS A 28 108.283 1.620 26.976 1.00 97.80 C
215
+ ATOM 215 N CYS A 28 110.562 1.679 27.884 1.00 97.80 N
216
+ ATOM 216 O CYS A 28 110.546 2.776 25.240 1.00 97.80 O
217
+ ATOM 217 SG CYS A 28 107.178 1.051 25.665 1.00 97.80 S
218
+ ATOM 218 C ALA A 29 109.765 1.762 22.397 1.00 97.15 C
219
+ ATOM 219 CA ALA A 29 110.749 0.942 23.226 1.00 97.15 C
220
+ ATOM 220 CB ALA A 29 111.077 -0.369 22.514 1.00 97.15 C
221
+ ATOM 221 N ALA A 29 110.219 0.676 24.560 1.00 97.15 N
222
+ ATOM 222 O ALA A 29 110.148 2.385 21.405 1.00 97.15 O
223
+ ATOM 223 C ASP A 30 107.148 3.828 22.549 1.00 96.49 C
224
+ ATOM 224 CA ASP A 30 107.523 2.445 22.019 1.00 96.49 C
225
+ ATOM 225 CB ASP A 30 106.278 1.561 21.925 1.00 96.49 C
226
+ ATOM 226 CG ASP A 30 106.484 0.337 21.050 1.00 96.49 C
227
+ ATOM 227 N ASP A 30 108.534 1.816 22.864 1.00 96.49 N
228
+ ATOM 228 O ASP A 30 107.004 4.776 21.774 1.00 96.49 O
229
+ ATOM 229 OD1 ASP A 30 107.405 0.340 20.205 1.00 96.49 O
230
+ ATOM 230 OD2 ASP A 30 105.717 -0.638 21.205 1.00 96.49 O
231
+ ATOM 231 C CYS A 31 107.549 6.007 25.103 1.00 97.02 C
232
+ ATOM 232 CA CYS A 31 106.473 5.300 24.287 1.00 97.02 C
233
+ ATOM 233 CB CYS A 31 105.220 5.104 25.139 1.00 97.02 C
234
+ ATOM 234 N CYS A 31 106.956 4.017 23.785 1.00 97.02 N
235
+ ATOM 235 O CYS A 31 107.398 7.178 25.454 1.00 97.02 O
236
+ ATOM 236 SG CYS A 31 105.517 4.196 26.671 1.00 97.02 S
237
+ ATOM 237 C GLY A 32 109.555 5.819 27.797 1.00 97.99 C
238
+ ATOM 238 CA GLY A 32 109.739 5.827 26.291 1.00 97.99 C
239
+ ATOM 239 N GLY A 32 108.626 5.223 25.576 1.00 97.99 N
240
+ ATOM 240 O GLY A 32 110.480 6.151 28.542 1.00 97.99 O
241
+ ATOM 241 C SER A 33 109.164 4.374 30.356 1.00 98.00 C
242
+ ATOM 242 CA SER A 33 108.147 5.322 29.732 1.00 98.00 C
243
+ ATOM 243 CB SER A 33 106.729 4.844 30.050 1.00 98.00 C
244
+ ATOM 244 N SER A 33 108.338 5.429 28.290 1.00 98.00 N
245
+ ATOM 245 O SER A 33 109.531 3.363 29.753 1.00 98.00 O
246
+ ATOM 246 OG SER A 33 105.771 5.804 29.639 1.00 98.00 O
247
+ ATOM 247 C SER A 34 110.191 3.463 33.639 1.00 98.61 C
248
+ ATOM 248 CA SER A 34 110.619 3.945 32.257 1.00 98.61 C
249
+ ATOM 249 CB SER A 34 111.893 4.783 32.372 1.00 98.61 C
250
+ ATOM 250 N SER A 34 109.557 4.713 31.613 1.00 98.61 N
251
+ ATOM 251 O SER A 34 109.251 4.002 34.227 1.00 98.61 O
252
+ ATOM 252 OG SER A 34 112.352 5.178 31.091 1.00 98.61 O
253
+ ATOM 253 C GLY A 35 111.872 1.158 35.927 1.00 98.65 C
254
+ ATOM 254 CA GLY A 35 110.651 1.900 35.419 1.00 98.65 C
255
+ ATOM 255 N GLY A 35 110.827 2.448 34.084 1.00 98.65 N
256
+ ATOM 256 O GLY A 35 112.588 0.526 35.148 1.00 98.65 O
257
+ ATOM 257 C HIS A 36 112.620 -1.009 37.834 1.00 98.77 C
258
+ ATOM 258 CA HIS A 36 113.073 0.446 37.882 1.00 98.77 C
259
+ ATOM 259 CB HIS A 36 113.347 0.864 39.327 1.00 98.77 C
260
+ ATOM 260 CD2 HIS A 36 115.105 2.764 39.152 1.00 98.77 C
261
+ ATOM 261 CE1 HIS A 36 113.881 4.396 39.959 1.00 98.77 C
262
+ ATOM 262 CG HIS A 36 113.889 2.252 39.458 1.00 98.77 C
263
+ ATOM 263 N HIS A 36 112.082 1.327 37.274 1.00 98.77 N
264
+ ATOM 264 ND1 HIS A 36 113.145 3.297 39.962 1.00 98.77 N
265
+ ATOM 265 NE2 HIS A 36 115.075 4.099 39.473 1.00 98.77 N
266
+ ATOM 266 O HIS A 36 111.447 -1.307 38.069 1.00 98.77 O
267
+ ATOM 267 C PRO A 37 112.601 -3.658 39.004 1.00 98.59 C
268
+ ATOM 268 CA PRO A 37 113.235 -3.312 37.658 1.00 98.59 C
269
+ ATOM 269 CB PRO A 37 114.578 -4.027 37.488 1.00 98.59 C
270
+ ATOM 270 CD PRO A 37 115.086 -1.716 36.925 1.00 98.59 C
271
+ ATOM 271 CG PRO A 37 115.364 -3.149 36.569 1.00 98.59 C
272
+ ATOM 272 N PRO A 37 113.591 -1.895 37.547 1.00 98.59 N
273
+ ATOM 273 O PRO A 37 111.608 -4.388 39.054 1.00 98.59 O
274
+ ATOM 274 C SER A 38 111.084 -2.783 41.523 1.00 98.58 C
275
+ ATOM 275 CA SER A 38 112.499 -3.339 41.404 1.00 98.58 C
276
+ ATOM 276 CB SER A 38 113.384 -2.743 42.500 1.00 98.58 C
277
+ ATOM 277 N SER A 38 113.065 -3.068 40.087 1.00 98.58 N
278
+ ATOM 278 O SER A 38 110.213 -3.411 42.129 1.00 98.58 O
279
+ ATOM 279 OG SER A 38 113.444 -1.331 42.386 1.00 98.58 O
280
+ ATOM 280 C CYS A 39 108.470 -1.796 40.085 1.00 98.30 C
281
+ ATOM 281 CA CYS A 39 109.438 -1.005 40.956 1.00 98.30 C
282
+ ATOM 282 CB CYS A 39 109.497 0.447 40.481 1.00 98.30 C
283
+ ATOM 283 N CYS A 39 110.768 -1.604 40.935 1.00 98.30 N
284
+ ATOM 284 O CYS A 39 107.280 -1.886 40.396 1.00 98.30 O
285
+ ATOM 285 SG CYS A 39 110.344 1.555 41.629 1.00 98.30 S
286
+ ATOM 286 C LEU A 40 108.037 -4.619 38.720 1.00 97.98 C
287
+ ATOM 287 CA LEU A 40 108.244 -3.233 38.122 1.00 97.98 C
288
+ ATOM 288 CB LEU A 40 108.940 -3.349 36.763 1.00 97.98 C
289
+ ATOM 289 CD1 LEU A 40 109.988 -2.223 34.783 1.00 97.98 C
290
+ ATOM 290 CD2 LEU A 40 107.572 -1.811 35.324 1.00 97.98 C
291
+ ATOM 291 CG LEU A 40 108.958 -2.087 35.899 1.00 97.98 C
292
+ ATOM 292 N LEU A 40 109.020 -2.388 39.022 1.00 97.98 N
293
+ ATOM 293 O LEU A 40 107.308 -5.441 38.159 1.00 97.98 O
294
+ ATOM 294 C LYS A 41 109.284 -7.293 39.675 1.00 97.46 C
295
+ ATOM 295 CA LYS A 41 108.687 -6.184 40.536 1.00 97.46 C
296
+ ATOM 296 CB LYS A 41 107.255 -6.540 40.932 1.00 97.46 C
297
+ ATOM 297 CD LYS A 41 105.296 -6.050 42.436 1.00 97.46 C
298
+ ATOM 298 CE LYS A 41 104.641 -5.031 43.360 1.00 97.46 C
299
+ ATOM 299 CG LYS A 41 106.586 -5.511 41.831 1.00 97.46 C
300
+ ATOM 300 N LYS A 41 108.721 -4.901 39.838 1.00 97.46 N
301
+ ATOM 301 NZ LYS A 41 103.441 -5.596 44.046 1.00 97.46 N
302
+ ATOM 302 O LYS A 41 108.779 -8.418 39.666 1.00 97.46 O
303
+ ATOM 303 C PHE A 42 112.095 -8.601 39.009 1.00 97.98 C
304
+ ATOM 304 CA PHE A 42 111.005 -7.935 38.178 1.00 97.98 C
305
+ ATOM 305 CB PHE A 42 111.618 -7.276 36.938 1.00 97.98 C
306
+ ATOM 306 CD1 PHE A 42 109.250 -7.024 36.131 1.00 97.98 C
307
+ ATOM 307 CD2 PHE A 42 111.028 -6.500 34.621 1.00 97.98 C
308
+ ATOM 308 CE1 PHE A 42 108.314 -6.701 35.150 1.00 97.98 C
309
+ ATOM 309 CE2 PHE A 42 110.100 -6.175 33.636 1.00 97.98 C
310
+ ATOM 310 CG PHE A 42 110.611 -6.927 35.876 1.00 97.98 C
311
+ ATOM 311 CZ PHE A 42 108.744 -6.277 33.901 1.00 97.98 C
312
+ ATOM 312 N PHE A 42 110.275 -6.953 38.971 1.00 97.98 N
313
+ ATOM 313 O PHE A 42 112.794 -7.934 39.775 1.00 97.98 O
314
+ ATOM 314 C CYS A 43 114.548 -10.416 38.632 1.00 96.80 C
315
+ ATOM 315 CA CYS A 43 113.290 -10.610 39.470 1.00 96.80 C
316
+ ATOM 316 CB CYS A 43 112.997 -12.102 39.626 1.00 96.80 C
317
+ ATOM 317 N CYS A 43 112.151 -9.925 38.867 1.00 96.80 N
318
+ ATOM 318 O CYS A 43 114.477 -9.944 37.496 1.00 96.80 O
319
+ ATOM 319 SG CYS A 43 112.947 -13.002 38.060 1.00 96.80 S
320
+ ATOM 320 C PRO A 44 117.045 -11.214 37.151 1.00 97.22 C
321
+ ATOM 321 CA PRO A 44 116.978 -10.493 38.496 1.00 97.22 C
322
+ ATOM 322 CB PRO A 44 118.039 -11.033 39.459 1.00 97.22 C
323
+ ATOM 323 CD PRO A 44 115.993 -11.030 40.774 1.00 97.22 C
324
+ ATOM 324 CG PRO A 44 117.475 -10.793 40.821 1.00 97.22 C
325
+ ATOM 325 N PRO A 44 115.721 -10.736 39.207 1.00 97.22 N
326
+ ATOM 326 O PRO A 44 117.530 -10.650 36.167 1.00 97.22 O
327
+ ATOM 327 C GLU A 45 115.735 -12.537 34.808 1.00 96.19 C
328
+ ATOM 328 CA GLU A 45 116.618 -13.171 35.879 1.00 96.19 C
329
+ ATOM 329 CB GLU A 45 116.186 -14.617 36.128 1.00 96.19 C
330
+ ATOM 330 CD GLU A 45 116.014 -16.981 35.212 1.00 96.19 C
331
+ ATOM 331 CG GLU A 45 116.374 -15.532 34.927 1.00 96.19 C
332
+ ATOM 332 N GLU A 45 116.578 -12.402 37.121 1.00 96.19 N
333
+ ATOM 333 O GLU A 45 116.165 -12.363 33.666 1.00 96.19 O
334
+ ATOM 334 OE1 GLU A 45 116.143 -17.829 34.300 1.00 96.19 O
335
+ ATOM 335 OE2 GLU A 45 115.599 -17.270 36.356 1.00 96.19 O
336
+ ATOM 336 C LEU A 46 114.213 -10.229 33.808 1.00 97.43 C
337
+ ATOM 337 CA LEU A 46 113.613 -11.550 34.278 1.00 97.43 C
338
+ ATOM 338 CB LEU A 46 112.257 -11.301 34.943 1.00 97.43 C
339
+ ATOM 339 CD1 LEU A 46 110.996 -11.126 32.783 1.00 97.43 C
340
+ ATOM 340 CD2 LEU A 46 109.946 -10.323 34.916 1.00 97.43 C
341
+ ATOM 341 CG LEU A 46 111.250 -10.477 34.140 1.00 97.43 C
342
+ ATOM 342 N LEU A 46 114.516 -12.233 35.199 1.00 97.43 N
343
+ ATOM 343 O LEU A 46 114.180 -9.917 32.615 1.00 97.43 O
344
+ ATOM 344 C THR A 47 116.537 -8.394 33.345 1.00 98.00 C
345
+ ATOM 345 CA THR A 47 115.458 -8.213 34.409 1.00 98.00 C
346
+ ATOM 346 CB THR A 47 116.075 -7.572 35.666 1.00 98.00 C
347
+ ATOM 347 CG2 THR A 47 116.739 -6.239 35.334 1.00 98.00 C
348
+ ATOM 348 N THR A 47 114.824 -9.489 34.724 1.00 98.00 N
349
+ ATOM 349 O THR A 47 116.589 -7.639 32.373 1.00 98.00 O
350
+ ATOM 350 OG1 THR A 47 115.046 -7.350 36.638 1.00 98.00 O
351
+ ATOM 351 C THR A 48 117.857 -9.953 31.191 1.00 97.24 C
352
+ ATOM 352 CA THR A 48 118.423 -9.646 32.575 1.00 97.24 C
353
+ ATOM 353 CB THR A 48 119.288 -10.826 33.053 1.00 97.24 C
354
+ ATOM 354 CG2 THR A 48 120.373 -11.160 32.034 1.00 97.24 C
355
+ ATOM 355 N THR A 48 117.348 -9.361 33.520 1.00 97.24 N
356
+ ATOM 356 O THR A 48 118.345 -9.431 30.186 1.00 97.24 O
357
+ ATOM 357 OG1 THR A 48 119.907 -10.483 34.299 1.00 97.24 O
358
+ ATOM 358 C ASN A 49 115.582 -9.967 29.136 1.00 96.53 C
359
+ ATOM 359 CA ASN A 49 116.241 -11.149 29.839 1.00 96.53 C
360
+ ATOM 360 CB ASN A 49 115.224 -12.273 30.056 1.00 96.53 C
361
+ ATOM 361 CG ASN A 49 115.878 -13.590 30.424 1.00 96.53 C
362
+ ATOM 362 N ASN A 49 116.842 -10.751 31.108 1.00 96.53 N
363
+ ATOM 363 ND2 ASN A 49 115.097 -14.502 30.991 1.00 96.53 N
364
+ ATOM 364 O ASN A 49 115.704 -9.817 27.919 1.00 96.53 O
365
+ ATOM 365 OD1 ASN A 49 117.076 -13.785 30.201 1.00 96.53 O
366
+ ATOM 366 C VAL A 50 115.195 -6.997 28.784 1.00 97.18 C
367
+ ATOM 367 CA VAL A 50 114.204 -8.002 29.365 1.00 97.18 C
368
+ ATOM 368 CB VAL A 50 113.329 -7.325 30.443 1.00 97.18 C
369
+ ATOM 369 CG1 VAL A 50 112.910 -5.925 29.999 1.00 97.18 C
370
+ ATOM 370 CG2 VAL A 50 112.102 -8.182 30.749 1.00 97.18 C
371
+ ATOM 371 N VAL A 50 114.924 -9.151 29.903 1.00 97.18 N
372
+ ATOM 372 O VAL A 50 114.923 -6.370 27.757 1.00 97.18 O
373
+ ATOM 373 C LYS A 51 117.892 -6.341 27.566 1.00 96.52 C
374
+ ATOM 374 CA LYS A 51 117.354 -5.944 28.938 1.00 96.52 C
375
+ ATOM 375 CB LYS A 51 118.500 -5.857 29.946 1.00 96.52 C
376
+ ATOM 376 CD LYS A 51 119.360 -4.968 32.138 1.00 96.52 C
377
+ ATOM 377 CE LYS A 51 119.067 -4.077 33.337 1.00 96.52 C
378
+ ATOM 378 CG LYS A 51 118.191 -4.997 31.162 1.00 96.52 C
379
+ ATOM 379 N LYS A 51 116.338 -6.888 29.397 1.00 96.52 N
380
+ ATOM 380 NZ LYS A 51 120.232 -3.999 34.268 1.00 96.52 N
381
+ ATOM 381 O LYS A 51 118.421 -5.502 26.835 1.00 96.52 O
382
+ ATOM 382 C ALA A 52 117.222 -7.875 24.852 1.00 94.97 C
383
+ ATOM 383 CA ALA A 52 118.254 -8.033 25.965 1.00 94.97 C
384
+ ATOM 384 CB ALA A 52 118.657 -9.499 26.108 1.00 94.97 C
385
+ ATOM 385 N ALA A 52 117.742 -7.520 27.233 1.00 94.97 N
386
+ ATOM 386 O ALA A 52 117.487 -8.219 23.698 1.00 94.97 O
387
+ ATOM 387 C LEU A 53 114.561 -5.733 23.991 1.00 94.90 C
388
+ ATOM 388 CA LEU A 53 114.955 -7.193 24.183 1.00 94.90 C
389
+ ATOM 389 CB LEU A 53 113.749 -8.001 24.667 1.00 94.90 C
390
+ ATOM 390 CD1 LEU A 53 112.742 -10.135 25.512 1.00 94.90 C
391
+ ATOM 391 CD2 LEU A 53 114.357 -10.187 23.592 1.00 94.90 C
392
+ ATOM 392 CG LEU A 53 113.982 -9.495 24.898 1.00 94.90 C
393
+ ATOM 393 N LEU A 53 116.063 -7.313 25.126 1.00 94.90 N
394
+ ATOM 394 O LEU A 53 114.989 -4.863 24.754 1.00 94.90 O
395
+ ATOM 395 C ARG A 54 111.864 -4.325 23.668 1.00 94.51 C
396
+ ATOM 396 CA ARG A 54 113.105 -4.313 22.782 1.00 94.51 C
397
+ ATOM 397 CB ARG A 54 112.707 -4.068 21.326 1.00 94.51 C
398
+ ATOM 398 CD ARG A 54 113.424 -3.481 18.984 1.00 94.51 C
399
+ ATOM 399 CG ARG A 54 113.869 -3.678 20.426 1.00 94.51 C
400
+ ATOM 400 CZ ARG A 54 113.188 -1.052 18.588 1.00 94.51 C
401
+ ATOM 401 N ARG A 54 113.851 -5.562 22.907 1.00 94.51 N
402
+ ATOM 402 NE ARG A 54 112.658 -2.250 18.819 1.00 94.51 N
403
+ ATOM 403 NH1 ARG A 54 114.504 -0.901 18.489 1.00 94.51 N
404
+ ATOM 404 NH2 ARG A 54 112.398 0.002 18.454 1.00 94.51 N
405
+ ATOM 405 O ARG A 54 110.771 -4.659 23.209 1.00 94.51 O
406
+ ATOM 406 C TRP A 55 109.883 -3.133 25.720 1.00 97.06 C
407
+ ATOM 407 CA TRP A 55 110.991 -4.168 25.885 1.00 97.06 C
408
+ ATOM 408 CB TRP A 55 111.604 -4.059 27.284 1.00 97.06 C
409
+ ATOM 409 CD1 TRP A 55 109.977 -5.276 28.852 1.00 97.06 C
410
+ ATOM 410 CD2 TRP A 55 110.110 -3.066 29.191 1.00 97.06 C
411
+ ATOM 411 CE2 TRP A 55 109.187 -3.611 30.112 1.00 97.06 C
412
+ ATOM 412 CE3 TRP A 55 110.360 -1.688 29.216 1.00 97.06 C
413
+ ATOM 413 CG TRP A 55 110.604 -4.149 28.396 1.00 97.06 C
414
+ ATOM 414 CH2 TRP A 55 108.776 -1.477 31.049 1.00 97.06 C
415
+ ATOM 415 CZ2 TRP A 55 108.513 -2.822 31.046 1.00 97.06 C
416
+ ATOM 416 CZ3 TRP A 55 109.688 -0.905 30.148 1.00 97.06 C
417
+ ATOM 417 N TRP A 55 112.017 -4.001 24.861 1.00 97.06 N
418
+ ATOM 418 NE1 TRP A 55 109.125 -4.959 29.883 1.00 97.06 N
419
+ ATOM 419 O TRP A 55 110.155 -1.963 25.439 1.00 97.06 O
420
+ ATOM 420 C GLN A 56 106.828 -2.705 27.301 1.00 96.08 C
421
+ ATOM 421 CA GLN A 56 107.470 -2.755 25.918 1.00 96.08 C
422
+ ATOM 422 CB GLN A 56 106.455 -3.251 24.886 1.00 96.08 C
423
+ ATOM 423 CD GLN A 56 105.908 -3.619 22.442 1.00 96.08 C
424
+ ATOM 424 CG GLN A 56 106.938 -3.138 23.446 1.00 96.08 C
425
+ ATOM 425 N GLN A 56 108.656 -3.605 25.919 1.00 96.08 N
426
+ ATOM 426 NE2 GLN A 56 105.600 -2.779 21.459 1.00 96.08 N
427
+ ATOM 427 O GLN A 56 106.739 -3.726 27.987 1.00 96.08 O
428
+ ATOM 428 OE1 GLN A 56 105.392 -4.736 22.548 1.00 96.08 O
429
+ ATOM 429 C CYS A 57 104.219 -2.008 28.705 1.00 95.06 C
430
+ ATOM 430 CA CYS A 57 105.601 -1.392 28.883 1.00 95.06 C
431
+ ATOM 431 CB CYS A 57 105.466 0.076 29.289 1.00 95.06 C
432
+ ATOM 432 N CYS A 57 106.389 -1.515 27.661 1.00 95.06 N
433
+ ATOM 433 O CYS A 57 103.850 -2.408 27.599 1.00 95.06 O
434
+ ATOM 434 SG CYS A 57 104.457 1.054 28.155 1.00 95.06 S
435
+ ATOM 435 C ILE A 58 101.249 -2.145 28.825 1.00 91.65 C
436
+ ATOM 436 CA ILE A 58 102.231 -2.804 29.792 1.00 91.65 C
437
+ ATOM 437 CB ILE A 58 101.630 -2.856 31.214 1.00 91.65 C
438
+ ATOM 438 CD1 ILE A 58 100.835 -5.281 30.985 1.00 91.65 C
439
+ ATOM 439 CG1 ILE A 58 100.450 -3.834 31.259 1.00 91.65 C
440
+ ATOM 440 CG2 ILE A 58 101.200 -1.459 31.671 1.00 91.65 C
441
+ ATOM 441 N ILE A 58 103.498 -2.081 29.774 1.00 91.65 N
442
+ ATOM 442 O ILE A 58 100.447 -2.829 28.184 1.00 91.65 O
443
+ ATOM 443 C GLU A 59 100.671 -0.258 26.329 1.00 91.47 C
444
+ ATOM 444 CA GLU A 59 100.328 -0.087 27.806 1.00 91.47 C
445
+ ATOM 445 CB GLU A 59 100.306 1.399 28.174 1.00 91.47 C
446
+ ATOM 446 CD GLU A 59 98.347 1.229 29.783 1.00 91.47 C
447
+ ATOM 447 CG GLU A 59 99.784 1.679 29.576 1.00 91.47 C
448
+ ATOM 448 N GLU A 59 101.268 -0.813 28.655 1.00 91.47 N
449
+ ATOM 449 O GLU A 59 99.805 -0.112 25.465 1.00 91.47 O
450
+ ATOM 450 OE1 GLU A 59 97.987 0.848 30.919 1.00 91.47 O
451
+ ATOM 451 OE2 GLU A 59 97.574 1.256 28.798 1.00 91.47 O
452
+ ATOM 452 C CYS A 60 102.495 -2.114 24.275 1.00 93.59 C
453
+ ATOM 453 CA CYS A 60 102.365 -0.659 24.714 1.00 93.59 C
454
+ ATOM 454 CB CYS A 60 103.708 0.052 24.556 1.00 93.59 C
455
+ ATOM 455 N CYS A 60 101.899 -0.570 26.093 1.00 93.59 N
456
+ ATOM 456 O CYS A 60 102.828 -2.391 23.122 1.00 93.59 O
457
+ ATOM 457 SG CYS A 60 103.598 1.850 24.681 1.00 93.59 S
458
+ ATOM 458 C LYS A 61 101.786 -4.867 23.575 1.00 94.51 C
459
+ ATOM 459 CA LYS A 61 102.449 -4.415 24.874 1.00 94.51 C
460
+ ATOM 460 CB LYS A 61 101.967 -5.282 26.037 1.00 94.51 C
461
+ ATOM 461 CD LYS A 61 104.151 -6.381 26.636 1.00 94.51 C
462
+ ATOM 462 CE LYS A 61 104.773 -7.665 27.168 1.00 94.51 C
463
+ ATOM 463 CG LYS A 61 102.715 -6.600 26.179 1.00 94.51 C
464
+ ATOM 464 N LYS A 61 102.179 -3.005 25.138 1.00 94.51 N
465
+ ATOM 465 NZ LYS A 61 106.116 -7.422 27.773 1.00 94.51 N
466
+ ATOM 466 O LYS A 61 100.603 -4.604 23.352 1.00 94.51 O
467
+ ATOM 467 C THR A 62 102.329 -7.624 21.538 1.00 94.21 C
468
+ ATOM 468 CA THR A 62 102.169 -6.107 21.502 1.00 94.21 C
469
+ ATOM 469 CB THR A 62 102.960 -5.532 20.312 1.00 94.21 C
470
+ ATOM 470 CG2 THR A 62 102.429 -6.070 18.988 1.00 94.21 C
471
+ ATOM 471 N THR A 62 102.601 -5.512 22.762 1.00 94.21 N
472
+ ATOM 472 O THR A 62 103.336 -8.136 22.033 1.00 94.21 O
473
+ ATOM 473 OG1 THR A 62 102.845 -4.104 20.315 1.00 94.21 O
474
+ ATOM 474 C CYS A 63 102.590 -10.144 20.117 1.00 95.19 C
475
+ ATOM 475 CA CYS A 63 101.424 -9.725 21.002 1.00 95.19 C
476
+ ATOM 476 CB CYS A 63 100.125 -10.334 20.474 1.00 95.19 C
477
+ ATOM 477 N CYS A 63 101.317 -8.271 21.070 1.00 95.19 N
478
+ ATOM 478 O CYS A 63 102.692 -9.709 18.968 1.00 95.19 O
479
+ ATOM 479 SG CYS A 63 100.185 -12.129 20.294 1.00 95.19 S
480
+ ATOM 480 C SER A 64 104.252 -12.392 18.815 1.00 94.83 C
481
+ ATOM 481 CA SER A 64 104.580 -11.442 19.962 1.00 94.83 C
482
+ ATOM 482 CB SER A 64 105.566 -12.110 20.921 1.00 94.83 C
483
+ ATOM 483 N SER A 64 103.373 -11.034 20.671 1.00 94.83 N
484
+ ATOM 484 O SER A 64 105.066 -12.584 17.909 1.00 94.83 O
485
+ ATOM 485 OG SER A 64 106.016 -11.189 21.901 1.00 94.83 O
486
+ ATOM 486 C ALA A 65 101.969 -13.176 16.643 1.00 94.27 C
487
+ ATOM 487 CA ALA A 65 102.683 -13.858 17.806 1.00 94.27 C
488
+ ATOM 488 CB ALA A 65 101.795 -14.943 18.411 1.00 94.27 C
489
+ ATOM 489 N ALA A 65 103.068 -12.888 18.828 1.00 94.27 N
490
+ ATOM 490 O ALA A 65 102.330 -13.375 15.481 1.00 94.27 O
491
+ ATOM 491 C CYS A 66 100.508 -10.304 15.510 1.00 93.68 C
492
+ ATOM 492 CA CYS A 66 100.161 -11.766 15.763 1.00 93.68 C
493
+ ATOM 493 CB CYS A 66 98.675 -11.898 16.095 1.00 93.68 C
494
+ ATOM 494 N CYS A 66 100.977 -12.317 16.838 1.00 93.68 N
495
+ ATOM 495 O CYS A 66 100.033 -9.708 14.541 1.00 93.68 O
496
+ ATOM 496 SG CYS A 66 98.142 -10.854 17.469 1.00 93.68 S
497
+ ATOM 497 C ARG A 67 100.606 -7.341 16.451 1.00 94.18 C
498
+ ATOM 498 CA ARG A 67 101.738 -8.356 16.324 1.00 94.18 C
499
+ ATOM 499 CB ARG A 67 102.468 -8.162 14.993 1.00 94.18 C
500
+ ATOM 500 CD ARG A 67 104.755 -8.807 15.828 1.00 94.18 C
501
+ ATOM 501 CG ARG A 67 103.663 -9.084 14.806 1.00 94.18 C
502
+ ATOM 502 CZ ARG A 67 107.123 -9.420 16.196 1.00 94.18 C
503
+ ATOM 503 N ARG A 67 101.233 -9.721 16.437 1.00 94.18 N
504
+ ATOM 504 NE ARG A 67 105.991 -9.513 15.502 1.00 94.18 N
505
+ ATOM 505 NH1 ARG A 67 107.197 -8.647 17.272 1.00 94.18 N
506
+ ATOM 506 NH2 ARG A 67 108.188 -10.107 15.809 1.00 94.18 N
507
+ ATOM 507 O ARG A 67 100.702 -6.228 15.929 1.00 94.18 O
508
+ ATOM 508 C VAL A 68 98.510 -6.312 18.774 1.00 90.96 C
509
+ ATOM 509 CA VAL A 68 98.411 -6.874 17.358 1.00 90.96 C
510
+ ATOM 510 CB VAL A 68 97.054 -7.587 17.160 1.00 90.96 C
511
+ ATOM 511 CG1 VAL A 68 95.899 -6.669 17.555 1.00 90.96 C
512
+ ATOM 512 CG2 VAL A 68 96.902 -8.052 15.712 1.00 90.96 C
513
+ ATOM 513 N VAL A 68 99.532 -7.774 17.104 1.00 90.96 N
514
+ ATOM 514 O VAL A 68 98.734 -7.058 19.731 1.00 90.96 O
515
+ ATOM 515 C GLN A 69 97.052 -3.943 20.565 1.00 86.81 C
516
+ ATOM 516 CA GLN A 69 98.472 -4.298 20.133 1.00 86.81 C
517
+ ATOM 517 CB GLN A 69 99.325 -3.032 20.041 1.00 86.81 C
518
+ ATOM 518 CD GLN A 69 100.387 -1.085 21.262 1.00 86.81 C
519
+ ATOM 519 CG GLN A 69 99.542 -2.339 21.380 1.00 86.81 C
520
+ ATOM 520 N GLN A 69 98.471 -5.008 18.857 1.00 86.81 N
521
+ ATOM 521 NE2 GLN A 69 100.656 -0.442 22.393 1.00 86.81 N
522
+ ATOM 522 O GLN A 69 96.217 -3.579 19.734 1.00 86.81 O
523
+ ATOM 523 OE1 GLN A 69 100.794 -0.696 20.163 1.00 86.81 O
524
+ ATOM 524 C GLY A 70 94.382 -4.281 22.232 1.00 70.89 C
525
+ ATOM 525 CA GLY A 70 95.601 -3.403 22.438 1.00 70.89 C
526
+ ATOM 526 N GLY A 70 96.819 -3.976 21.888 1.00 70.89 N
527
+ ATOM 527 O GLY A 70 93.366 -4.112 22.910 1.00 70.89 O
528
+ ATOM 528 C ARG A 71 93.088 -6.940 22.101 1.00 63.34 C
529
+ ATOM 529 CA ARG A 71 93.138 -5.854 21.031 1.00 63.34 C
530
+ ATOM 530 CB ARG A 71 93.128 -6.490 19.639 1.00 63.34 C
531
+ ATOM 531 CD ARG A 71 91.789 -7.175 17.618 1.00 63.34 C
532
+ ATOM 532 CG ARG A 71 91.782 -6.412 18.936 1.00 63.34 C
533
+ ATOM 533 CZ ARG A 71 90.478 -7.228 15.522 1.00 63.34 C
534
+ ATOM 534 N ARG A 71 94.314 -5.006 21.199 1.00 63.34 N
535
+ ATOM 535 NE ARG A 71 90.709 -6.740 16.739 1.00 63.34 N
536
+ ATOM 536 NH1 ARG A 71 91.254 -8.180 15.016 1.00 63.34 N
537
+ ATOM 537 NH2 ARG A 71 89.467 -6.759 14.806 1.00 63.34 N
538
+ ATOM 538 O ARG A 71 94.025 -7.729 22.236 1.00 63.34 O
539
+ ATOM 539 C ASN A 72 92.903 -7.990 24.958 1.00 67.36 C
540
+ ATOM 540 CA ASN A 72 91.796 -7.992 23.907 1.00 67.36 C
541
+ ATOM 541 CB ASN A 72 91.635 -9.391 23.308 1.00 67.36 C
542
+ ATOM 542 CG ASN A 72 90.394 -9.518 22.445 1.00 67.36 C
543
+ ATOM 543 N ASN A 72 92.050 -7.012 22.857 1.00 67.36 N
544
+ ATOM 544 ND2 ASN A 72 90.360 -10.543 21.602 1.00 67.36 N
545
+ ATOM 545 O ASN A 72 93.421 -9.047 25.321 1.00 67.36 O
546
+ ATOM 546 OD1 ASN A 72 89.474 -8.700 22.535 1.00 67.36 O
547
+ ATOM 547 C ALA A 73 94.133 -7.391 27.513 1.00 69.07 C
548
+ ATOM 548 CA ALA A 73 94.454 -6.626 26.233 1.00 69.07 C
549
+ ATOM 549 CB ALA A 73 94.671 -5.146 26.541 1.00 69.07 C
550
+ ATOM 550 N ALA A 73 93.394 -6.789 25.243 1.00 69.07 N
551
+ ATOM 551 O ALA A 73 95.033 -7.907 28.179 1.00 69.07 O
552
+ ATOM 552 C ASP A 74 92.762 -9.760 28.815 1.00 76.65 C
553
+ ATOM 553 CA ASP A 74 92.418 -8.275 28.910 1.00 76.65 C
554
+ ATOM 554 CB ASP A 74 90.916 -8.097 29.140 1.00 76.65 C
555
+ ATOM 555 CG ASP A 74 90.532 -6.663 29.466 1.00 76.65 C
556
+ ATOM 556 N ASP A 74 92.841 -7.560 27.710 1.00 76.65 N
557
+ ATOM 557 O ASP A 74 92.827 -10.454 29.832 1.00 76.65 O
558
+ ATOM 558 OD1 ASP A 74 91.375 -5.913 30.003 1.00 76.65 O
559
+ ATOM 559 OD2 ASP A 74 89.375 -6.283 29.187 1.00 76.65 O
560
+ ATOM 560 C ASN A 75 94.817 -11.860 27.124 1.00 84.22 C
561
+ ATOM 561 CA ASN A 75 93.347 -11.641 27.473 1.00 84.22 C
562
+ ATOM 562 CB ASN A 75 92.449 -12.233 26.385 1.00 84.22 C
563
+ ATOM 563 CG ASN A 75 90.994 -12.301 26.803 1.00 84.22 C
564
+ ATOM 564 N ASN A 75 93.049 -10.227 27.671 1.00 84.22 N
565
+ ATOM 565 ND2 ASN A 75 90.102 -12.423 25.827 1.00 84.22 N
566
+ ATOM 566 O ASN A 75 95.169 -12.866 26.505 1.00 84.22 O
567
+ ATOM 567 OD1 ASN A 75 90.673 -12.246 27.993 1.00 84.22 O
568
+ ATOM 568 C MET A 76 97.808 -11.623 28.333 1.00 90.66 C
569
+ ATOM 569 CA MET A 76 97.023 -11.070 27.149 1.00 90.66 C
570
+ ATOM 570 CB MET A 76 97.597 -9.717 26.727 1.00 90.66 C
571
+ ATOM 571 CE MET A 76 98.425 -8.081 23.884 1.00 90.66 C
572
+ ATOM 572 CG MET A 76 98.941 -9.813 26.021 1.00 90.66 C
573
+ ATOM 573 N MET A 76 95.606 -10.948 27.476 1.00 90.66 N
574
+ ATOM 574 O MET A 76 97.564 -11.239 29.479 1.00 90.66 O
575
+ ATOM 575 SD MET A 76 99.496 -8.201 25.344 1.00 90.66 S
576
+ ATOM 576 C LEU A 77 101.024 -12.524 28.822 1.00 92.80 C
577
+ ATOM 577 CA LEU A 77 99.635 -13.132 28.987 1.00 92.80 C
578
+ ATOM 578 CB LEU A 77 99.704 -14.650 28.804 1.00 92.80 C
579
+ ATOM 579 CD1 LEU A 77 98.539 -16.861 28.601 1.00 92.80 C
580
+ ATOM 580 CD2 LEU A 77 98.134 -15.412 30.608 1.00 92.80 C
581
+ ATOM 581 CG LEU A 77 98.424 -15.429 29.112 1.00 92.80 C
582
+ ATOM 582 N LEU A 77 98.695 -12.545 28.037 1.00 92.80 N
583
+ ATOM 583 O LEU A 77 101.419 -12.160 27.712 1.00 92.80 O
584
+ ATOM 584 C PHE A 78 103.978 -13.018 30.453 1.00 94.56 C
585
+ ATOM 585 CA PHE A 78 103.025 -11.942 29.947 1.00 94.56 C
586
+ ATOM 586 CB PHE A 78 103.165 -10.675 30.797 1.00 94.56 C
587
+ ATOM 587 CD1 PHE A 78 102.021 -9.122 29.183 1.00 94.56 C
588
+ ATOM 588 CD2 PHE A 78 101.320 -9.106 31.468 1.00 94.56 C
589
+ ATOM 589 CE1 PHE A 78 101.080 -8.139 28.882 1.00 94.56 C
590
+ ATOM 590 CE2 PHE A 78 100.378 -8.124 31.176 1.00 94.56 C
591
+ ATOM 591 CG PHE A 78 102.148 -9.614 30.476 1.00 94.56 C
592
+ ATOM 592 CZ PHE A 78 100.261 -7.640 29.882 1.00 94.56 C
593
+ ATOM 593 N PHE A 78 101.648 -12.420 29.962 1.00 94.56 N
594
+ ATOM 594 O PHE A 78 103.763 -13.592 31.523 1.00 94.56 O
595
+ ATOM 595 C CYS A 79 106.754 -13.916 31.306 1.00 96.38 C
596
+ ATOM 596 CA CYS A 79 105.981 -14.258 30.039 1.00 96.38 C
597
+ ATOM 597 CB CYS A 79 106.953 -14.466 28.878 1.00 96.38 C
598
+ ATOM 598 N CYS A 79 105.017 -13.212 29.717 1.00 96.38 N
599
+ ATOM 599 O CYS A 79 107.332 -12.833 31.413 1.00 96.38 O
600
+ ATOM 600 SG CYS A 79 108.201 -15.734 29.191 1.00 96.38 S
601
+ ATOM 601 C ASP A 80 109.062 -14.693 33.245 1.00 96.19 C
602
+ ATOM 602 CA ASP A 80 107.547 -14.656 33.429 1.00 96.19 C
603
+ ATOM 603 CB ASP A 80 107.115 -15.706 34.453 1.00 96.19 C
604
+ ATOM 604 CG ASP A 80 105.707 -15.481 34.976 1.00 96.19 C
605
+ ATOM 605 N ASP A 80 106.859 -14.866 32.158 1.00 96.19 N
606
+ ATOM 606 O ASP A 80 109.812 -14.310 34.146 1.00 96.19 O
607
+ ATOM 607 OD1 ASP A 80 105.448 -14.429 35.597 1.00 96.19 O
608
+ ATOM 608 OD2 ASP A 80 104.849 -16.366 34.766 1.00 96.19 O
609
+ ATOM 609 C SER A 81 111.392 -13.872 31.009 1.00 96.37 C
610
+ ATOM 610 CA SER A 81 110.907 -15.076 31.808 1.00 96.37 C
611
+ ATOM 611 CB SER A 81 111.249 -16.366 31.060 1.00 96.37 C
612
+ ATOM 612 N SER A 81 109.473 -14.998 32.065 1.00 96.37 N
613
+ ATOM 613 O SER A 81 112.527 -13.422 31.181 1.00 96.37 O
614
+ ATOM 614 OG SER A 81 112.648 -16.481 30.871 1.00 96.37 O
615
+ ATOM 615 C CYS A 82 110.072 -11.130 29.157 1.00 97.34 C
616
+ ATOM 616 CA CYS A 82 111.062 -12.281 29.287 1.00 97.34 C
617
+ ATOM 617 CB CYS A 82 111.376 -12.853 27.905 1.00 97.34 C
618
+ ATOM 618 N CYS A 82 110.542 -13.321 30.166 1.00 97.34 N
619
+ ATOM 619 O CYS A 82 110.349 -10.141 28.477 1.00 97.34 O
620
+ ATOM 620 SG CYS A 82 109.919 -13.441 27.013 1.00 97.34 S
621
+ ATOM 621 C ASP A 83 107.261 -9.974 28.468 1.00 96.68 C
622
+ ATOM 622 CA ASP A 83 107.880 -10.241 29.838 1.00 96.68 C
623
+ ATOM 623 CB ASP A 83 108.454 -8.945 30.417 1.00 96.68 C
624
+ ATOM 624 CG ASP A 83 107.382 -7.950 30.821 1.00 96.68 C
625
+ ATOM 625 N ASP A 83 108.915 -11.267 29.756 1.00 96.68 N
626
+ ATOM 626 O ASP A 83 106.574 -8.968 28.277 1.00 96.68 O
627
+ ATOM 627 OD1 ASP A 83 106.506 -8.296 31.642 1.00 96.68 O
628
+ ATOM 628 OD2 ASP A 83 107.411 -6.809 30.310 1.00 96.68 O
629
+ ATOM 629 C ARG A 84 105.230 -10.967 26.390 1.00 96.23 C
630
+ ATOM 630 CA ARG A 84 106.718 -10.706 26.181 1.00 96.23 C
631
+ ATOM 631 CB ARG A 84 107.276 -11.666 25.128 1.00 96.23 C
632
+ ATOM 632 CD ARG A 84 109.138 -12.238 23.531 1.00 96.23 C
633
+ ATOM 633 CG ARG A 84 108.638 -11.262 24.586 1.00 96.23 C
634
+ ATOM 634 CZ ARG A 84 111.576 -12.522 23.231 1.00 96.23 C
635
+ ATOM 635 N ARG A 84 107.453 -10.835 27.435 1.00 96.23 N
636
+ ATOM 636 NE ARG A 84 110.447 -11.852 23.015 1.00 96.23 N
637
+ ATOM 637 NH1 ARG A 84 111.575 -13.631 23.961 1.00 96.23 N
638
+ ATOM 638 NH2 ARG A 84 112.712 -12.081 22.714 1.00 96.23 N
639
+ ATOM 639 O ARG A 84 104.851 -11.798 27.218 1.00 96.23 O
640
+ ATOM 640 C GLY A 85 102.496 -11.423 24.589 1.00 95.24 C
641
+ ATOM 641 CA GLY A 85 102.994 -10.480 25.668 1.00 95.24 C
642
+ ATOM 642 N GLY A 85 104.435 -10.285 25.637 1.00 95.24 N
643
+ ATOM 643 O GLY A 85 103.031 -11.441 23.478 1.00 95.24 O
644
+ ATOM 644 C PHE A 86 99.269 -13.099 24.390 1.00 95.28 C
645
+ ATOM 645 CA PHE A 86 100.762 -13.086 24.082 1.00 95.28 C
646
+ ATOM 646 CB PHE A 86 101.329 -14.507 24.169 1.00 95.28 C
647
+ ATOM 647 CD1 PHE A 86 103.045 -15.025 22.404 1.00 95.28 C
648
+ ATOM 648 CD2 PHE A 86 103.805 -14.325 24.560 1.00 95.28 C
649
+ ATOM 649 CE1 PHE A 86 104.364 -15.133 21.969 1.00 95.28 C
650
+ ATOM 650 CE2 PHE A 86 105.125 -14.429 24.132 1.00 95.28 C
651
+ ATOM 651 CG PHE A 86 102.755 -14.622 23.702 1.00 95.28 C
652
+ ATOM 652 CZ PHE A 86 105.403 -14.834 22.837 1.00 95.28 C
653
+ ATOM 653 N PHE A 86 101.471 -12.194 24.991 1.00 95.28 N
654
+ ATOM 654 O PHE A 86 98.871 -13.175 25.554 1.00 95.28 O
655
+ ATOM 655 C HIS A 87 96.972 -14.798 23.899 1.00 94.10 C
656
+ ATOM 656 CA HIS A 87 97.088 -13.325 23.519 1.00 94.10 C
657
+ ATOM 657 CB HIS A 87 96.240 -13.035 22.280 1.00 94.10 C
658
+ ATOM 658 CD2 HIS A 87 95.955 -10.475 22.580 1.00 94.10 C
659
+ ATOM 659 CE1 HIS A 87 96.474 -9.861 20.541 1.00 94.10 C
660
+ ATOM 660 CG HIS A 87 96.240 -11.595 21.875 1.00 94.10 C
661
+ ATOM 661 N HIS A 87 98.477 -12.948 23.289 1.00 94.10 N
662
+ ATOM 662 ND1 HIS A 87 96.561 -11.179 20.602 1.00 94.10 N
663
+ ATOM 663 NE2 HIS A 87 96.108 -9.408 21.728 1.00 94.10 N
664
+ ATOM 664 O HIS A 87 97.702 -15.639 23.368 1.00 94.10 O
665
+ ATOM 665 C MET A 88 95.629 -17.270 23.885 1.00 93.78 C
666
+ ATOM 666 CA MET A 88 95.865 -16.393 25.109 1.00 93.78 C
667
+ ATOM 667 CB MET A 88 94.681 -16.510 26.071 1.00 93.78 C
668
+ ATOM 668 CE MET A 88 93.239 -17.874 28.593 1.00 93.78 C
669
+ ATOM 669 CG MET A 88 94.972 -15.987 27.468 1.00 93.78 C
670
+ ATOM 670 N MET A 88 96.075 -15.001 24.719 1.00 93.78 N
671
+ ATOM 671 O MET A 88 96.168 -18.375 23.795 1.00 93.78 O
672
+ ATOM 672 SD MET A 88 93.510 -16.081 28.573 1.00 93.78 S
673
+ ATOM 673 C GLU A 89 95.756 -17.625 20.802 1.00 92.54 C
674
+ ATOM 674 CA GLU A 89 94.561 -17.548 21.748 1.00 92.54 C
675
+ ATOM 675 CB GLU A 89 93.360 -16.930 21.029 1.00 92.54 C
676
+ ATOM 676 CD GLU A 89 93.024 -14.432 21.336 1.00 92.54 C
677
+ ATOM 677 CG GLU A 89 93.622 -15.536 20.479 1.00 92.54 C
678
+ ATOM 678 N GLU A 89 94.888 -16.784 22.949 1.00 92.54 N
679
+ ATOM 679 O GLU A 89 95.770 -18.441 19.877 1.00 92.54 O
680
+ ATOM 680 OE1 GLU A 89 92.980 -13.266 20.880 1.00 92.54 O
681
+ ATOM 681 OE2 GLU A 89 92.597 -14.734 22.473 1.00 92.54 O
682
+ ATOM 682 C CYS A 90 99.082 -17.701 20.750 1.00 93.96 C
683
+ ATOM 683 CA CYS A 90 97.964 -16.831 20.190 1.00 93.96 C
684
+ ATOM 684 CB CYS A 90 98.461 -15.398 20.011 1.00 93.96 C
685
+ ATOM 685 N CYS A 90 96.794 -16.862 21.059 1.00 93.96 N
686
+ ATOM 686 O CYS A 90 100.105 -17.906 20.093 1.00 93.96 O
687
+ ATOM 687 SG CYS A 90 97.386 -14.377 18.981 1.00 93.96 S
688
+ ATOM 688 C CYS A 91 99.946 -20.397 21.775 1.00 93.26 C
689
+ ATOM 689 CA CYS A 91 99.875 -19.091 22.559 1.00 93.26 C
690
+ ATOM 690 CB CYS A 91 99.535 -19.381 24.020 1.00 93.26 C
691
+ ATOM 691 N CYS A 91 98.894 -18.184 21.976 1.00 93.26 N
692
+ ATOM 692 O CYS A 91 99.070 -20.682 20.956 1.00 93.26 O
693
+ ATOM 693 SG CYS A 91 99.660 -17.936 25.097 1.00 93.26 S
694
+ ATOM 694 C ASP A 92 101.577 -23.433 22.407 1.00 92.24 C
695
+ ATOM 695 CA ASP A 92 101.226 -22.404 21.334 1.00 92.24 C
696
+ ATOM 696 CB ASP A 92 102.302 -22.388 20.247 1.00 92.24 C
697
+ ATOM 697 CG ASP A 92 102.412 -23.707 19.502 1.00 92.24 C
698
+ ATOM 698 N ASP A 92 101.064 -21.075 21.915 1.00 92.24 N
699
+ ATOM 699 O ASP A 92 102.712 -23.475 22.885 1.00 92.24 O
700
+ ATOM 700 OD1 ASP A 92 101.504 -24.555 19.626 1.00 92.24 O
701
+ ATOM 701 OD2 ASP A 92 103.419 -23.900 18.786 1.00 92.24 O
702
+ ATOM 702 C PRO A 93 98.417 -23.269 22.682 1.00 91.54 C
703
+ ATOM 703 CA PRO A 93 99.263 -24.412 22.127 1.00 91.54 C
704
+ ATOM 704 CB PRO A 93 98.742 -25.767 22.615 1.00 91.54 C
705
+ ATOM 705 CD PRO A 93 100.856 -25.448 23.775 1.00 91.54 C
706
+ ATOM 706 CG PRO A 93 99.472 -26.018 23.894 1.00 91.54 C
707
+ ATOM 707 N PRO A 93 100.643 -24.385 22.619 1.00 91.54 N
708
+ ATOM 708 O PRO A 93 98.793 -22.644 23.678 1.00 91.54 O
709
+ ATOM 709 C PRO A 94 95.849 -22.184 23.918 1.00 93.66 C
710
+ ATOM 710 CA PRO A 94 96.381 -21.878 22.521 1.00 93.66 C
711
+ ATOM 711 CB PRO A 94 95.241 -21.838 21.499 1.00 93.66 C
712
+ ATOM 712 CD PRO A 94 96.858 -23.423 20.611 1.00 93.66 C
713
+ ATOM 713 CG PRO A 94 95.834 -22.387 20.242 1.00 93.66 C
714
+ ATOM 714 N PRO A 94 97.257 -22.933 22.006 1.00 93.66 N
715
+ ATOM 715 O PRO A 94 95.607 -23.346 24.250 1.00 93.66 O
716
+ ATOM 716 C LEU A 95 93.631 -20.841 26.091 1.00 92.88 C
717
+ ATOM 717 CA LEU A 95 95.102 -21.237 26.029 1.00 92.88 C
718
+ ATOM 718 CB LEU A 95 95.912 -20.392 27.015 1.00 92.88 C
719
+ ATOM 719 CD1 LEU A 95 98.101 -19.747 28.056 1.00 92.88 C
720
+ ATOM 720 CD2 LEU A 95 97.503 -22.171 27.796 1.00 92.88 C
721
+ ATOM 721 CG LEU A 95 97.382 -20.776 27.189 1.00 92.88 C
722
+ ATOM 722 N LEU A 95 95.625 -21.086 24.677 1.00 92.88 N
723
+ ATOM 723 O LEU A 95 93.235 -19.818 25.528 1.00 92.88 O
724
+ ATOM 724 C SER A 96 91.167 -20.590 28.233 1.00 90.33 C
725
+ ATOM 725 CA SER A 96 91.421 -21.325 26.921 1.00 90.33 C
726
+ ATOM 726 CB SER A 96 90.597 -22.612 26.880 1.00 90.33 C
727
+ ATOM 727 N SER A 96 92.840 -21.620 26.746 1.00 90.33 N
728
+ ATOM 728 O SER A 96 90.111 -19.980 28.414 1.00 90.33 O
729
+ ATOM 729 OG SER A 96 91.030 -23.519 27.879 1.00 90.33 O
730
+ ATOM 730 C ARG A 97 93.365 -19.509 30.876 1.00 92.06 C
731
+ ATOM 731 CA ARG A 97 92.008 -20.057 30.449 1.00 92.06 C
732
+ ATOM 732 CB ARG A 97 91.474 -21.021 31.511 1.00 92.06 C
733
+ ATOM 733 CD ARG A 97 91.769 -23.176 32.782 1.00 92.06 C
734
+ ATOM 734 CG ARG A 97 92.358 -22.238 31.738 1.00 92.06 C
735
+ ATOM 735 CZ ARG A 97 92.957 -24.739 34.286 1.00 92.06 C
736
+ ATOM 736 N ARG A 97 92.094 -20.720 29.152 1.00 92.06 N
737
+ ATOM 737 NE ARG A 97 92.662 -24.294 33.067 1.00 92.06 N
738
+ ATOM 738 NH1 ARG A 97 92.432 -24.163 35.361 1.00 92.06 N
739
+ ATOM 739 NH2 ARG A 97 93.782 -25.764 34.430 1.00 92.06 N
740
+ ATOM 740 O ARG A 97 94.407 -20.012 30.448 1.00 92.06 O
741
+ ATOM 741 C MET A 98 95.310 -18.984 33.075 1.00 89.76 C
742
+ ATOM 742 CA MET A 98 94.546 -17.956 32.247 1.00 89.76 C
743
+ ATOM 743 CB MET A 98 94.249 -16.718 33.095 1.00 89.76 C
744
+ ATOM 744 CE MET A 98 95.809 -13.784 33.625 1.00 89.76 C
745
+ ATOM 745 CG MET A 98 94.014 -15.458 32.279 1.00 89.76 C
746
+ ATOM 746 N MET A 98 93.310 -18.526 31.720 1.00 89.76 N
747
+ ATOM 747 O MET A 98 94.732 -19.644 33.941 1.00 89.76 O
748
+ ATOM 748 SD MET A 98 94.030 -13.939 33.310 1.00 89.76 S
749
+ ATOM 749 C PRO A 99 97.552 -19.598 34.995 1.00 91.20 C
750
+ ATOM 750 CA PRO A 99 97.428 -20.074 33.550 1.00 91.20 C
751
+ ATOM 751 CB PRO A 99 98.795 -20.083 32.859 1.00 91.20 C
752
+ ATOM 752 CD PRO A 99 97.347 -18.489 31.728 1.00 91.20 C
753
+ ATOM 753 CG PRO A 99 98.776 -18.889 31.960 1.00 91.20 C
754
+ ATOM 754 N PRO A 99 96.636 -19.164 32.719 1.00 91.20 N
755
+ ATOM 755 O PRO A 99 97.568 -18.391 35.252 1.00 91.20 O
756
+ ATOM 756 C LYS A 100 99.261 -20.335 37.564 1.00 89.74 C
757
+ ATOM 757 CA LYS A 100 97.763 -20.362 37.270 1.00 89.74 C
758
+ ATOM 758 CB LYS A 100 97.069 -21.374 38.183 1.00 89.74 C
759
+ ATOM 759 CD LYS A 100 94.916 -22.281 39.119 1.00 89.74 C
760
+ ATOM 760 CE LYS A 100 93.395 -22.256 39.033 1.00 89.74 C
761
+ ATOM 761 CG LYS A 100 95.549 -21.324 38.118 1.00 89.74 C
762
+ ATOM 762 N LYS A 100 97.509 -20.679 35.867 1.00 89.74 N
763
+ ATOM 763 NZ LYS A 100 92.769 -23.202 40.005 1.00 89.74 N
764
+ ATOM 764 O LYS A 100 100.008 -21.192 37.088 1.00 89.74 O
765
+ ATOM 765 C GLY A 101 102.083 -18.703 37.412 1.00 90.23 C
766
+ ATOM 766 CA GLY A 101 101.216 -19.235 38.536 1.00 90.23 C
767
+ ATOM 767 N GLY A 101 99.808 -19.319 38.183 1.00 90.23 N
768
+ ATOM 768 O GLY A 101 101.643 -17.861 36.626 1.00 90.23 O
769
+ ATOM 769 C MET A 102 103.965 -19.291 35.028 1.00 92.39 C
770
+ ATOM 770 CA MET A 102 104.298 -18.763 36.419 1.00 92.39 C
771
+ ATOM 771 CB MET A 102 105.710 -19.199 36.819 1.00 92.39 C
772
+ ATOM 772 CE MET A 102 108.722 -18.693 36.793 1.00 92.39 C
773
+ ATOM 773 CG MET A 102 106.235 -18.504 38.064 1.00 92.39 C
774
+ ATOM 774 N MET A 102 103.320 -19.225 37.400 1.00 92.39 N
775
+ ATOM 775 O MET A 102 103.568 -20.448 34.877 1.00 92.39 O
776
+ ATOM 776 SD MET A 102 107.979 -18.942 38.430 1.00 92.39 S
777
+ ATOM 777 C TRP A 103 105.122 -18.436 31.785 1.00 94.15 C
778
+ ATOM 778 CA TRP A 103 103.932 -18.862 32.638 1.00 94.15 C
779
+ ATOM 779 CB TRP A 103 102.646 -18.231 32.094 1.00 94.15 C
780
+ ATOM 780 CD1 TRP A 103 101.805 -19.760 30.211 1.00 94.15 C
781
+ ATOM 781 CD2 TRP A 103 102.579 -17.777 29.516 1.00 94.15 C
782
+ ATOM 782 CE2 TRP A 103 102.152 -18.516 28.390 1.00 94.15 C
783
+ ATOM 783 CE3 TRP A 103 103.105 -16.493 29.324 1.00 94.15 C
784
+ ATOM 784 CG TRP A 103 102.348 -18.592 30.670 1.00 94.15 C
785
+ ATOM 785 CH2 TRP A 103 102.756 -16.753 26.931 1.00 94.15 C
786
+ ATOM 786 CZ2 TRP A 103 102.236 -18.012 27.090 1.00 94.15 C
787
+ ATOM 787 CZ3 TRP A 103 103.188 -15.993 28.030 1.00 94.15 C
788
+ ATOM 788 N TRP A 103 104.132 -18.493 34.035 1.00 94.15 N
789
+ ATOM 789 NE1 TRP A 103 101.685 -19.721 28.841 1.00 94.15 N
790
+ ATOM 790 O TRP A 103 105.559 -17.284 31.850 1.00 94.15 O
791
+ ATOM 791 C ILE A 104 106.338 -19.279 28.690 1.00 95.33 C
792
+ ATOM 792 CA ILE A 104 106.770 -19.151 30.150 1.00 95.33 C
793
+ ATOM 793 CB ILE A 104 107.921 -20.135 30.455 1.00 95.33 C
794
+ ATOM 794 CD1 ILE A 104 108.944 -18.688 32.306 1.00 95.33 C
795
+ ATOM 795 CG1 ILE A 104 108.335 -20.032 31.928 1.00 95.33 C
796
+ ATOM 796 CG2 ILE A 104 109.115 -19.873 29.531 1.00 95.33 C
797
+ ATOM 797 N ILE A 104 105.626 -19.380 31.024 1.00 95.33 N
798
+ ATOM 798 O ILE A 104 105.691 -20.258 28.312 1.00 95.33 O
799
+ ATOM 799 C CYS A 105 107.073 -19.369 25.734 1.00 94.60 C
800
+ ATOM 800 CA CYS A 105 106.294 -18.358 26.565 1.00 94.60 C
801
+ ATOM 801 CB CYS A 105 106.440 -16.963 25.957 1.00 94.60 C
802
+ ATOM 802 N CYS A 105 106.747 -18.361 27.951 1.00 94.60 N
803
+ ATOM 803 O CYS A 105 108.082 -19.910 26.192 1.00 94.60 O
804
+ ATOM 804 SG CYS A 105 108.152 -16.483 25.640 1.00 94.60 S
805
+ ATOM 805 C GLN A 106 108.577 -20.144 23.163 1.00 91.22 C
806
+ ATOM 806 CA GLN A 106 107.168 -20.538 23.596 1.00 91.22 C
807
+ ATOM 807 CB GLN A 106 106.274 -20.722 22.369 1.00 91.22 C
808
+ ATOM 808 CD GLN A 106 104.773 -18.809 21.666 1.00 91.22 C
809
+ ATOM 809 CG GLN A 106 106.132 -19.467 21.518 1.00 91.22 C
810
+ ATOM 810 N GLN A 106 106.598 -19.544 24.500 1.00 91.22 N
811
+ ATOM 811 NE2 GLN A 106 104.514 -17.794 20.848 1.00 91.22 N
812
+ ATOM 812 O GLN A 106 109.359 -20.994 22.730 1.00 91.22 O
813
+ ATOM 813 OE1 GLN A 106 103.962 -19.210 22.506 1.00 91.22 O
814
+ ATOM 814 C VAL A 107 111.263 -18.729 23.966 1.00 90.62 C
815
+ ATOM 815 CA VAL A 107 110.245 -18.369 22.887 1.00 90.62 C
816
+ ATOM 816 CB VAL A 107 110.241 -16.842 22.646 1.00 90.62 C
817
+ ATOM 817 CG1 VAL A 107 111.653 -16.339 22.349 1.00 90.62 C
818
+ ATOM 818 CG2 VAL A 107 109.293 -16.486 21.503 1.00 90.62 C
819
+ ATOM 819 N VAL A 107 108.924 -18.854 23.271 1.00 90.62 N
820
+ ATOM 820 O VAL A 107 112.411 -19.060 23.661 1.00 90.62 O
821
+ ATOM 821 C CYS A 108 111.815 -20.422 26.683 1.00 93.53 C
822
+ ATOM 822 CA CYS A 108 111.728 -18.940 26.341 1.00 93.53 C
823
+ ATOM 823 CB CYS A 108 111.238 -18.155 27.559 1.00 93.53 C
824
+ ATOM 824 N CYS A 108 110.847 -18.718 25.201 1.00 93.53 N
825
+ ATOM 825 O CYS A 108 112.721 -20.845 27.405 1.00 93.53 O
826
+ ATOM 826 SG CYS A 108 111.417 -16.365 27.389 1.00 93.53 S
827
+ ATOM 827 C ARG A 109 112.116 -23.308 25.898 1.00 87.81 C
828
+ ATOM 828 CA ARG A 109 110.945 -22.610 26.580 1.00 87.81 C
829
+ ATOM 829 CB ARG A 109 109.629 -23.274 26.169 1.00 87.81 C
830
+ ATOM 830 CD ARG A 109 107.198 -23.690 26.680 1.00 87.81 C
831
+ ATOM 831 CG ARG A 109 108.461 -22.944 27.086 1.00 87.81 C
832
+ ATOM 832 CZ ARG A 109 104.768 -23.560 27.123 1.00 87.81 C
833
+ ATOM 833 N ARG A 109 110.925 -21.186 26.259 1.00 87.81 N
834
+ ATOM 834 NE ARG A 109 106.012 -23.131 27.322 1.00 87.81 N
835
+ ATOM 835 NH1 ARG A 109 104.523 -24.566 26.291 1.00 87.81 N
836
+ ATOM 836 NH2 ARG A 109 103.762 -22.978 27.758 1.00 87.81 N
837
+ ATOM 837 O ARG A 109 112.410 -23.043 24.729 1.00 87.81 O
838
+ ATOM 838 C PRO A 110 113.333 -25.642 25.110 1.00 79.72 C
839
+ ATOM 839 CA PRO A 110 113.820 -24.767 26.263 1.00 79.72 C
840
+ ATOM 840 CB PRO A 110 114.361 -25.625 27.409 1.00 79.72 C
841
+ ATOM 841 CD PRO A 110 112.538 -24.207 28.169 1.00 79.72 C
842
+ ATOM 842 CG PRO A 110 113.552 -25.226 28.601 1.00 79.72 C
843
+ ATOM 843 N PRO A 110 112.737 -24.008 26.893 1.00 79.72 N
844
+ ATOM 844 O PRO A 110 112.206 -26.141 25.143 1.00 79.72 O
845
+ ATOM 845 C LYS A 111 114.058 -28.029 23.314 1.00 64.25 C
846
+ ATOM 846 CA LYS A 111 113.799 -26.589 22.877 1.00 64.25 C
847
+ ATOM 847 CB LYS A 111 114.656 -26.248 21.658 1.00 64.25 C
848
+ ATOM 848 CD LYS A 111 114.913 -24.911 19.540 1.00 64.25 C
849
+ ATOM 849 CE LYS A 111 114.376 -23.756 18.708 1.00 64.25 C
850
+ ATOM 850 CG LYS A 111 114.121 -25.090 20.829 1.00 64.25 C
851
+ ATOM 851 N LYS A 111 114.063 -25.654 23.968 1.00 64.25 N
852
+ ATOM 852 NZ LYS A 111 115.179 -23.547 17.466 1.00 64.25 N
853
+ ATOM 853 O LYS A 111 114.938 -28.285 24.137 1.00 64.25 O
854
+ TER 854 LYS A 111
855
+ END
6oie/6oie_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,855 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C MET A 1 118.028 15.532 25.809 1.00 49.29 C
2
+ ATOM 2 CA MET A 1 119.131 16.573 25.654 1.00 53.53 C
3
+ ATOM 3 CB MET A 1 119.148 17.501 26.871 1.00 41.21 C
4
+ ATOM 4 CE MET A 1 121.465 19.859 28.506 1.00 35.33 C
5
+ ATOM 5 CG MET A 1 120.414 17.391 27.707 1.00 39.18 C
6
+ ATOM 6 N MET A 1 118.954 17.341 24.426 1.00 46.24 N
7
+ ATOM 7 O MET A 1 116.842 15.860 25.726 1.00 46.54 O
8
+ ATOM 8 SD MET A 1 120.407 18.530 29.145 1.00 50.26 S
9
+ ATOM 9 C ASP A 2 116.683 13.312 27.210 1.00 64.91 C
10
+ ATOM 10 CA ASP A 2 117.228 13.209 25.787 1.00 64.61 C
11
+ ATOM 11 CB ASP A 2 117.799 11.811 25.542 1.00 57.77 C
12
+ ATOM 12 CG ASP A 2 117.977 11.492 24.068 1.00 54.75 C
13
+ ATOM 13 N ASP A 2 118.244 14.227 25.539 1.00 63.64 N
14
+ ATOM 14 O ASP A 2 117.434 13.581 28.150 1.00 61.59 O
15
+ ATOM 15 OD1 ASP A 2 117.289 12.105 23.224 1.00 54.20 O
16
+ ATOM 16 OD2 ASP A 2 118.811 10.618 23.748 1.00 57.50 O
17
+ ATOM 17 C PRO A 3 115.411 12.531 29.621 1.00 77.93 C
18
+ ATOM 18 CA PRO A 3 114.892 13.628 28.697 1.00 76.94 C
19
+ ATOM 19 CB PRO A 3 113.381 13.495 28.485 1.00 71.98 C
20
+ ATOM 20 CD PRO A 3 114.477 13.039 26.362 1.00 67.83 C
21
+ ATOM 21 CG PRO A 3 113.241 12.785 27.178 1.00 68.65 C
22
+ ATOM 22 N PRO A 3 115.434 13.530 27.340 1.00 75.84 N
23
+ ATOM 23 O PRO A 3 115.738 11.433 29.160 1.00 74.73 O
24
+ ATOM 24 C ILE A 4 115.104 10.964 32.009 1.00 87.45 C
25
+ ATOM 25 CA ILE A 4 116.254 11.934 31.754 1.00 86.52 C
26
+ ATOM 26 CB ILE A 4 116.682 12.618 33.072 1.00 83.44 C
27
+ ATOM 27 CD1 ILE A 4 118.239 14.420 34.017 1.00 71.30 C
28
+ ATOM 28 CG1 ILE A 4 117.891 13.531 32.832 1.00 74.29 C
29
+ ATOM 29 CG2 ILE A 4 116.990 11.573 34.147 1.00 73.19 C
30
+ ATOM 30 N ILE A 4 115.860 12.914 30.748 1.00 85.61 N
31
+ ATOM 31 O ILE A 4 113.985 11.385 32.313 1.00 85.72 O
32
+ ATOM 32 C PRO A 5 113.855 8.776 33.488 1.00 90.61 C
33
+ ATOM 33 CA PRO A 5 114.293 8.748 32.027 1.00 90.18 C
34
+ ATOM 34 CB PRO A 5 114.894 7.387 31.663 1.00 88.65 C
35
+ ATOM 35 CD PRO A 5 116.549 9.103 31.178 1.00 83.75 C
36
+ ATOM 36 CG PRO A 5 116.099 7.710 30.840 1.00 85.06 C
37
+ ATOM 37 N PRO A 5 115.383 9.685 31.743 1.00 89.43 N
38
+ ATOM 38 O PRO A 5 114.697 8.813 34.389 1.00 89.83 O
39
+ ATOM 39 C ILE A 6 111.034 7.688 35.170 1.00 92.48 C
40
+ ATOM 40 CA ILE A 6 111.970 8.887 35.027 1.00 92.03 C
41
+ ATOM 41 CB ILE A 6 111.205 10.200 35.305 1.00 90.56 C
42
+ ATOM 42 CD1 ILE A 6 111.486 12.743 35.446 1.00 74.53 C
43
+ ATOM 43 CG1 ILE A 6 112.170 11.392 35.294 1.00 78.92 C
44
+ ATOM 44 CG2 ILE A 6 110.452 10.116 36.636 1.00 78.85 C
45
+ ATOM 45 N ILE A 6 112.569 8.888 33.697 1.00 91.73 N
46
+ ATOM 46 O ILE A 6 110.273 7.375 34.252 1.00 91.97 O
47
+ ATOM 47 C CYS A 7 108.781 6.302 36.635 1.00 92.89 C
48
+ ATOM 48 CA CYS A 7 110.243 5.880 36.562 1.00 93.43 C
49
+ ATOM 49 CB CYS A 7 110.645 5.171 37.856 1.00 92.71 C
50
+ ATOM 50 N CYS A 7 111.107 7.029 36.320 1.00 93.02 N
51
+ ATOM 51 O CYS A 7 108.431 7.218 37.380 1.00 91.85 O
52
+ ATOM 52 SG CYS A 7 109.624 3.732 38.244 1.00 93.11 S
53
+ ATOM 53 C SER A 8 105.777 5.618 37.157 1.00 91.90 C
54
+ ATOM 54 CA SER A 8 106.492 6.019 35.871 1.00 92.03 C
55
+ ATOM 55 CB SER A 8 105.810 5.356 34.672 1.00 90.98 C
56
+ ATOM 56 N SER A 8 107.906 5.661 35.917 1.00 92.31 N
57
+ ATOM 57 O SER A 8 104.649 6.049 37.407 1.00 90.77 O
58
+ ATOM 58 OG SER A 8 106.344 5.848 33.456 1.00 82.33 O
59
+ ATOM 59 C PHE A 9 106.273 5.163 40.456 1.00 91.38 C
60
+ ATOM 60 CA PHE A 9 105.826 4.384 39.225 1.00 91.82 C
61
+ ATOM 61 CB PHE A 9 106.128 2.893 39.409 1.00 90.89 C
62
+ ATOM 62 CD1 PHE A 9 104.228 1.609 38.375 1.00 83.56 C
63
+ ATOM 63 CD2 PHE A 9 106.343 1.608 37.259 1.00 83.62 C
64
+ ATOM 64 CE1 PHE A 9 103.694 0.800 37.375 1.00 84.25 C
65
+ ATOM 65 CE2 PHE A 9 105.816 0.799 36.256 1.00 85.13 C
66
+ ATOM 66 CG PHE A 9 105.554 2.019 38.326 1.00 87.79 C
67
+ ATOM 67 CZ PHE A 9 104.492 0.396 36.316 1.00 82.94 C
68
+ ATOM 68 N PHE A 9 106.478 4.894 38.023 1.00 91.76 N
69
+ ATOM 69 O PHE A 9 105.448 5.544 41.289 1.00 90.20 O
70
+ ATOM 70 C CYS A 10 108.564 7.442 41.474 1.00 92.36 C
71
+ ATOM 71 CA CYS A 10 108.034 6.052 41.801 1.00 93.19 C
72
+ ATOM 72 CB CYS A 10 109.128 5.225 42.476 1.00 92.71 C
73
+ ATOM 73 N CYS A 10 107.554 5.380 40.598 1.00 93.10 N
74
+ ATOM 74 O CYS A 10 108.960 8.188 42.373 1.00 90.66 O
75
+ ATOM 75 SG CYS A 10 110.685 5.192 41.561 1.00 93.94 S
76
+ ATOM 76 C LEU A 11 110.558 9.376 39.966 1.00 92.37 C
77
+ ATOM 77 CA LEU A 11 109.077 9.114 39.709 1.00 92.80 C
78
+ ATOM 78 CB LEU A 11 108.234 10.227 40.335 1.00 91.68 C
79
+ ATOM 79 CD1 LEU A 11 106.019 11.313 40.785 1.00 84.91 C
80
+ ATOM 80 CD2 LEU A 11 106.415 10.130 38.607 1.00 85.20 C
81
+ ATOM 81 CG LEU A 11 106.724 10.147 40.100 1.00 88.94 C
82
+ ATOM 82 N LEU A 11 108.681 7.813 40.237 1.00 92.80 N
83
+ ATOM 83 O LEU A 11 111.026 10.508 39.822 1.00 90.88 O
84
+ ATOM 84 C GLY A 12 113.488 8.214 39.249 1.00 92.43 C
85
+ ATOM 85 CA GLY A 12 112.691 8.388 40.529 1.00 92.52 C
86
+ ATOM 86 N GLY A 12 111.255 8.286 40.326 1.00 92.37 N
87
+ ATOM 87 O GLY A 12 112.932 7.852 38.210 1.00 91.53 O
88
+ ATOM 88 C THR A 13 116.576 7.139 38.425 1.00 92.14 C
89
+ ATOM 89 CA THR A 13 115.718 8.380 38.197 1.00 92.21 C
90
+ ATOM 90 CB THR A 13 116.628 9.610 38.021 1.00 91.15 C
91
+ ATOM 91 CG2 THR A 13 115.805 10.889 37.895 1.00 84.97 C
92
+ ATOM 92 N THR A 13 114.780 8.569 39.298 1.00 92.19 N
93
+ ATOM 93 O THR A 13 116.316 6.359 39.343 1.00 91.23 O
94
+ ATOM 94 OG1 THR A 13 117.494 9.723 39.157 1.00 86.85 O
95
+ ATOM 95 C LYS A 14 119.262 5.928 39.085 1.00 92.30 C
96
+ ATOM 96 CA LYS A 14 118.498 5.818 37.769 1.00 92.62 C
97
+ ATOM 97 CB LYS A 14 119.478 5.701 36.601 1.00 91.04 C
98
+ ATOM 98 CD LYS A 14 121.434 6.666 35.343 1.00 80.28 C
99
+ ATOM 99 CE LYS A 14 122.453 7.795 35.273 1.00 74.57 C
100
+ ATOM 100 CG LYS A 14 120.469 6.853 36.507 1.00 83.73 C
101
+ ATOM 101 N LYS A 14 117.610 6.961 37.580 1.00 92.63 N
102
+ ATOM 102 NZ LYS A 14 123.457 7.569 34.191 1.00 66.43 N
103
+ ATOM 103 O LYS A 14 119.822 4.942 39.569 1.00 91.07 O
104
+ ATOM 104 C GLU A 15 119.338 6.904 42.138 1.00 93.08 C
105
+ ATOM 105 CA GLU A 15 120.096 7.322 40.882 1.00 93.08 C
106
+ ATOM 106 CB GLU A 15 120.519 8.790 40.987 1.00 91.87 C
107
+ ATOM 107 CD GLU A 15 122.649 8.454 39.645 1.00 81.70 C
108
+ ATOM 108 CG GLU A 15 121.378 9.268 39.825 1.00 86.17 C
109
+ ATOM 109 N GLU A 15 119.292 7.106 39.683 1.00 93.12 N
110
+ ATOM 110 O GLU A 15 119.944 6.670 43.186 1.00 92.06 O
111
+ ATOM 111 OE1 GLU A 15 123.181 7.928 40.650 1.00 80.05 O
112
+ ATOM 112 OE2 GLU A 15 123.119 8.341 38.491 1.00 78.59 O
113
+ ATOM 113 C SER A 16 115.889 5.856 42.897 1.00 92.11 C
114
+ ATOM 114 CA SER A 16 117.205 6.542 43.245 1.00 92.55 C
115
+ ATOM 115 CB SER A 16 116.930 7.814 44.048 1.00 91.16 C
116
+ ATOM 116 N SER A 16 117.973 6.852 42.044 1.00 92.81 N
117
+ ATOM 117 O SER A 16 115.032 6.445 42.235 1.00 90.75 O
118
+ ATOM 118 OG SER A 16 116.256 7.508 45.257 1.00 83.75 O
119
+ ATOM 119 C ASN A 17 113.581 4.153 44.446 1.00 92.09 C
120
+ ATOM 120 CA ASN A 17 114.417 3.994 43.180 1.00 92.90 C
121
+ ATOM 121 CB ASN A 17 114.611 2.511 42.854 1.00 91.64 C
122
+ ATOM 122 CG ASN A 17 115.210 1.733 44.009 1.00 88.99 C
123
+ ATOM 123 N ASN A 17 115.708 4.664 43.301 1.00 92.74 N
124
+ ATOM 124 ND2 ASN A 17 115.632 0.503 43.741 1.00 87.06 N
125
+ ATOM 125 O ASN A 17 113.888 4.992 45.295 1.00 90.02 O
126
+ ATOM 126 OD1 ASN A 17 115.291 2.233 45.134 1.00 85.86 O
127
+ ATOM 127 C ARG A 18 112.298 3.277 47.053 1.00 91.64 C
128
+ ATOM 128 CA ARG A 18 111.572 3.479 45.727 1.00 92.01 C
129
+ ATOM 129 CB ARG A 18 110.433 2.465 45.594 1.00 89.52 C
130
+ ATOM 130 CD ARG A 18 108.218 1.617 46.441 1.00 74.22 C
131
+ ATOM 131 CG ARG A 18 109.336 2.631 46.635 1.00 78.30 C
132
+ ATOM 132 CZ ARG A 18 106.430 1.146 44.798 1.00 67.58 C
133
+ ATOM 133 N ARG A 18 112.493 3.366 44.602 1.00 92.59 N
134
+ ATOM 134 NE ARG A 18 107.458 1.876 45.222 1.00 70.16 N
135
+ ATOM 135 NH1 ARG A 18 106.018 0.090 45.492 1.00 57.71 N
136
+ ATOM 136 NH2 ARG A 18 105.811 1.472 43.674 1.00 52.62 N
137
+ ATOM 137 O ARG A 18 111.902 3.840 48.076 1.00 89.90 O
138
+ ATOM 138 C GLU A 19 115.392 3.142 48.341 1.00 92.72 C
139
+ ATOM 139 CA GLU A 19 114.167 2.242 48.199 1.00 92.80 C
140
+ ATOM 140 CB GLU A 19 114.593 0.771 48.191 1.00 91.13 C
141
+ ATOM 141 CD GLU A 19 113.865 -1.662 48.238 1.00 79.00 C
142
+ ATOM 142 CG GLU A 19 113.427 -0.206 48.231 1.00 83.18 C
143
+ ATOM 143 N GLU A 19 113.412 2.564 46.992 1.00 93.21 N
144
+ ATOM 144 O GLU A 19 116.280 2.867 49.151 1.00 91.32 O
145
+ ATOM 145 OE1 GLU A 19 115.057 -1.938 47.973 1.00 76.87 O
146
+ ATOM 146 OE2 GLU A 19 113.009 -2.534 48.509 1.00 75.89 O
147
+ ATOM 147 C LYS A 20 117.870 4.565 47.211 1.00 92.20 C
148
+ ATOM 148 CA LYS A 20 116.523 5.173 47.589 1.00 92.57 C
149
+ ATOM 149 CB LYS A 20 116.608 5.816 48.975 1.00 89.70 C
150
+ ATOM 150 CD LYS A 20 114.872 7.591 48.559 1.00 77.07 C
151
+ ATOM 151 CE LYS A 20 113.598 8.249 49.070 1.00 72.59 C
152
+ ATOM 152 CG LYS A 20 115.302 6.434 49.452 1.00 80.99 C
153
+ ATOM 153 N LYS A 20 115.464 4.170 47.552 1.00 92.67 N
154
+ ATOM 154 NZ LYS A 20 113.025 9.197 48.069 1.00 66.47 N
155
+ ATOM 155 O LYS A 20 118.903 4.928 47.779 1.00 89.93 O
156
+ ATOM 156 C LYS A 21 119.251 3.128 44.280 1.00 93.75 C
157
+ ATOM 157 CA LYS A 21 119.143 2.917 45.787 1.00 93.62 C
158
+ ATOM 158 CB LYS A 21 119.159 1.422 46.110 1.00 91.78 C
159
+ ATOM 159 CD LYS A 21 119.186 -0.392 47.855 1.00 79.60 C
160
+ ATOM 160 CE LYS A 21 119.185 -0.704 49.346 1.00 73.98 C
161
+ ATOM 161 CG LYS A 21 119.199 1.110 47.599 1.00 82.61 C
162
+ ATOM 162 N LYS A 21 117.937 3.544 46.321 1.00 93.57 N
163
+ ATOM 163 NZ LYS A 21 119.166 -2.175 49.603 1.00 69.22 N
164
+ ATOM 164 O LYS A 21 118.237 3.221 43.587 1.00 93.14 O
165
+ ATOM 165 C PRO A 22 120.094 2.061 41.629 1.00 93.63 C
166
+ ATOM 166 CA PRO A 22 120.596 3.308 42.353 1.00 93.93 C
167
+ ATOM 167 CB PRO A 22 122.106 3.475 42.168 1.00 93.10 C
168
+ ATOM 168 CD PRO A 22 121.702 3.421 44.566 1.00 90.21 C
169
+ ATOM 169 CG PRO A 22 122.601 3.961 43.493 1.00 90.94 C
170
+ ATOM 170 N PRO A 22 120.441 3.220 43.806 1.00 93.78 N
171
+ ATOM 171 O PRO A 22 120.327 0.940 42.090 1.00 92.87 O
172
+ ATOM 172 C GLU A 23 118.562 1.656 38.315 1.00 93.61 C
173
+ ATOM 173 CA GLU A 23 118.865 1.165 39.728 1.00 93.84 C
174
+ ATOM 174 CB GLU A 23 117.599 0.587 40.366 1.00 93.41 C
175
+ ATOM 175 CD GLU A 23 115.817 -1.222 40.313 1.00 90.89 C
176
+ ATOM 176 CG GLU A 23 117.048 -0.633 39.643 1.00 92.39 C
177
+ ATOM 177 N GLU A 23 119.412 2.237 40.553 1.00 93.70 N
178
+ ATOM 178 O GLU A 23 117.834 2.633 38.133 1.00 92.88 O
179
+ ATOM 179 OE1 GLU A 23 115.272 -0.589 41.245 1.00 89.95 O
180
+ ATOM 180 OE2 GLU A 23 115.395 -2.327 39.902 1.00 90.33 O
181
+ ATOM 181 C GLU A 24 117.406 1.079 35.591 1.00 93.00 C
182
+ ATOM 182 CA GLU A 24 118.871 1.290 35.959 1.00 92.38 C
183
+ ATOM 183 CB GLU A 24 119.771 0.485 35.018 1.00 90.13 C
184
+ ATOM 184 CD GLU A 24 121.474 2.308 34.533 1.00 73.11 C
185
+ ATOM 185 CG GLU A 24 121.235 0.902 35.061 1.00 77.81 C
186
+ ATOM 186 N GLU A 24 119.123 0.922 37.349 1.00 92.32 N
187
+ ATOM 187 O GLU A 24 116.776 0.122 36.045 1.00 92.49 O
188
+ ATOM 188 OE1 GLU A 24 120.830 2.698 33.534 1.00 68.05 O
189
+ ATOM 189 OE2 GLU A 24 122.313 3.023 35.124 1.00 65.91 O
190
+ ATOM 190 C LEU A 25 115.340 1.068 33.037 1.00 92.67 C
191
+ ATOM 191 CA LEU A 25 115.463 1.880 34.323 1.00 92.88 C
192
+ ATOM 192 CB LEU A 25 114.870 3.277 34.116 1.00 91.94 C
193
+ ATOM 193 CD1 LEU A 25 115.763 5.131 35.548 1.00 80.88 C
194
+ ATOM 194 CD2 LEU A 25 113.285 4.801 35.327 1.00 81.06 C
195
+ ATOM 195 CG LEU A 25 114.643 4.110 35.379 1.00 87.73 C
196
+ ATOM 196 N LEU A 25 116.855 1.974 34.748 1.00 92.85 N
197
+ ATOM 197 O LEU A 25 116.269 1.037 32.227 1.00 91.81 O
198
+ ATOM 198 C LEU A 26 112.968 0.832 30.888 1.00 92.75 C
199
+ ATOM 199 CA LEU A 26 113.873 -0.135 31.641 1.00 92.85 C
200
+ ATOM 200 CB LEU A 26 113.142 -1.460 31.874 1.00 91.58 C
201
+ ATOM 201 CD1 LEU A 26 113.043 -3.700 32.997 1.00 77.71 C
202
+ ATOM 202 CD2 LEU A 26 114.988 -3.124 31.519 1.00 77.41 C
203
+ ATOM 203 CG LEU A 26 113.962 -2.584 32.509 1.00 85.37 C
204
+ ATOM 204 N LEU A 26 114.305 0.439 32.911 1.00 92.95 N
205
+ ATOM 205 O LEU A 26 112.073 1.442 31.479 1.00 91.92 O
206
+ ATOM 206 C SER A 27 111.673 1.217 27.747 1.00 91.92 C
207
+ ATOM 207 CA SER A 27 112.432 1.957 28.844 1.00 91.91 C
208
+ ATOM 208 CB SER A 27 113.318 3.038 28.224 1.00 91.02 C
209
+ ATOM 209 N SER A 27 113.232 1.037 29.646 1.00 91.89 N
210
+ ATOM 210 O SER A 27 112.230 0.344 27.079 1.00 91.20 O
211
+ ATOM 211 OG SER A 27 113.928 3.827 29.229 1.00 87.44 O
212
+ ATOM 212 C CYS A 28 110.162 1.331 25.195 1.00 91.35 C
213
+ ATOM 213 CA CYS A 28 109.649 0.946 26.577 1.00 91.92 C
214
+ ATOM 214 CB CYS A 28 108.200 1.404 26.739 1.00 91.11 C
215
+ ATOM 215 N CYS A 28 110.486 1.521 27.624 1.00 91.77 N
216
+ ATOM 216 O CYS A 28 110.383 2.510 24.917 1.00 90.17 O
217
+ ATOM 217 SG CYS A 28 107.106 0.839 25.417 1.00 92.08 S
218
+ ATOM 218 C ALA A 29 109.933 1.417 22.159 1.00 90.25 C
219
+ ATOM 219 CA ALA A 29 110.909 0.626 23.025 1.00 90.55 C
220
+ ATOM 220 CB ALA A 29 111.267 -0.695 22.349 1.00 89.57 C
221
+ ATOM 221 N ALA A 29 110.354 0.383 24.355 1.00 90.87 N
222
+ ATOM 222 O ALA A 29 110.327 2.007 21.151 1.00 88.92 O
223
+ ATOM 223 C ASP A 30 107.343 3.581 22.243 1.00 89.62 C
224
+ ATOM 224 CA ASP A 30 107.641 2.168 21.747 1.00 89.84 C
225
+ ATOM 225 CB ASP A 30 106.352 1.343 21.706 1.00 89.14 C
226
+ ATOM 226 CG ASP A 30 106.483 0.081 20.871 1.00 86.70 C
227
+ ATOM 227 N ASP A 30 108.640 1.516 22.588 1.00 90.30 N
228
+ ATOM 228 O ASP A 30 107.403 4.541 21.471 1.00 88.23 O
229
+ ATOM 229 OD1 ASP A 30 107.509 -0.088 20.178 1.00 84.30 O
230
+ ATOM 230 OD2 ASP A 30 105.549 -0.749 20.904 1.00 84.27 O
231
+ ATOM 231 C CYS A 31 107.542 5.736 24.840 1.00 89.16 C
232
+ ATOM 232 CA CYS A 31 106.482 5.032 24.002 1.00 89.65 C
233
+ ATOM 233 CB CYS A 31 105.200 4.868 24.818 1.00 88.78 C
234
+ ATOM 234 N CYS A 31 106.960 3.736 23.536 1.00 89.87 N
235
+ ATOM 235 O CYS A 31 107.371 6.896 25.218 1.00 87.64 O
236
+ ATOM 236 SG CYS A 31 105.444 4.032 26.399 1.00 90.87 S
237
+ ATOM 237 C GLY A 32 109.491 5.679 27.472 1.00 90.30 C
238
+ ATOM 238 CA GLY A 32 109.703 5.610 25.972 1.00 90.24 C
239
+ ATOM 239 N GLY A 32 108.587 5.005 25.263 1.00 90.26 N
240
+ ATOM 240 O GLY A 32 110.383 6.098 28.212 1.00 89.24 O
241
+ ATOM 241 C SER A 33 109.061 4.325 30.026 1.00 92.01 C
242
+ ATOM 242 CA SER A 33 108.059 5.252 29.347 1.00 91.57 C
243
+ ATOM 243 CB SER A 33 106.634 4.801 29.673 1.00 90.23 C
244
+ ATOM 244 N SER A 33 108.267 5.289 27.903 1.00 91.57 N
245
+ ATOM 245 O SER A 33 109.491 3.329 29.439 1.00 91.47 O
246
+ ATOM 246 OG SER A 33 106.431 3.453 29.282 1.00 76.46 O
247
+ ATOM 247 C SER A 34 110.014 3.554 33.336 1.00 92.52 C
248
+ ATOM 248 CA SER A 34 110.461 3.997 31.947 1.00 92.54 C
249
+ ATOM 249 CB SER A 34 111.719 4.860 32.059 1.00 91.57 C
250
+ ATOM 250 N SER A 34 109.400 4.725 31.257 1.00 92.36 N
251
+ ATOM 251 O SER A 34 109.082 4.127 33.906 1.00 91.76 O
252
+ ATOM 252 OG SER A 34 112.212 5.198 30.774 1.00 85.03 O
253
+ ATOM 253 C GLY A 35 111.589 1.303 35.692 1.00 93.33 C
254
+ ATOM 254 CA GLY A 35 110.405 2.076 35.138 1.00 93.21 C
255
+ ATOM 255 N GLY A 35 110.631 2.578 33.792 1.00 93.09 N
256
+ ATOM 256 O GLY A 35 112.369 0.725 34.934 1.00 92.76 O
257
+ ATOM 257 C HIS A 36 112.245 -1.014 37.608 1.00 93.75 C
258
+ ATOM 258 CA HIS A 36 112.710 0.437 37.646 1.00 93.98 C
259
+ ATOM 259 CB HIS A 36 112.941 0.876 39.093 1.00 93.49 C
260
+ ATOM 260 CD2 HIS A 36 114.866 2.605 38.912 1.00 89.66 C
261
+ ATOM 261 CE1 HIS A 36 113.798 4.347 39.706 1.00 89.86 C
262
+ ATOM 262 CG HIS A 36 113.609 2.209 39.217 1.00 92.28 C
263
+ ATOM 263 N HIS A 36 111.748 1.318 36.994 1.00 93.73 N
264
+ ATOM 264 ND1 HIS A 36 112.962 3.322 39.714 1.00 89.15 N
265
+ ATOM 265 NE2 HIS A 36 114.958 3.940 39.224 1.00 90.25 N
266
+ ATOM 266 O HIS A 36 111.052 -1.292 37.750 1.00 93.13 O
267
+ ATOM 267 C PRO A 37 112.134 -3.660 38.862 1.00 93.69 C
268
+ ATOM 268 CA PRO A 37 112.788 -3.362 37.515 1.00 93.85 C
269
+ ATOM 269 CB PRO A 37 114.096 -4.142 37.358 1.00 93.30 C
270
+ ATOM 270 CD PRO A 37 114.703 -1.847 36.829 1.00 91.72 C
271
+ ATOM 271 CG PRO A 37 114.948 -3.286 36.477 1.00 92.40 C
272
+ ATOM 272 N PRO A 37 113.211 -1.966 37.386 1.00 93.82 N
273
+ ATOM 273 O PRO A 37 111.149 -4.399 38.924 1.00 93.12 O
274
+ ATOM 274 C SER A 38 110.623 -2.760 41.315 1.00 92.77 C
275
+ ATOM 275 CA SER A 38 112.053 -3.289 41.240 1.00 93.09 C
276
+ ATOM 276 CB SER A 38 112.903 -2.638 42.331 1.00 92.49 C
277
+ ATOM 277 N SER A 38 112.637 -3.050 39.925 1.00 93.25 N
278
+ ATOM 278 O SER A 38 109.760 -3.376 41.943 1.00 91.83 O
279
+ ATOM 279 OG SER A 38 112.959 -1.233 42.155 1.00 89.79 O
280
+ ATOM 280 C CYS A 39 108.055 -1.818 39.762 1.00 92.69 C
281
+ ATOM 281 CA CYS A 39 108.994 -1.034 40.671 1.00 93.37 C
282
+ ATOM 282 CB CYS A 39 109.049 0.426 40.223 1.00 92.80 C
283
+ ATOM 283 N CYS A 39 110.329 -1.619 40.672 1.00 93.43 N
284
+ ATOM 284 O CYS A 39 106.842 -1.829 39.976 1.00 91.40 O
285
+ ATOM 285 SG CYS A 39 109.916 1.511 41.379 1.00 93.30 S
286
+ ATOM 286 C LEU A 40 107.658 -4.745 38.556 1.00 91.95 C
287
+ ATOM 287 CA LEU A 40 107.825 -3.350 37.963 1.00 92.54 C
288
+ ATOM 288 CB LEU A 40 108.509 -3.442 36.596 1.00 92.06 C
289
+ ATOM 289 CD1 LEU A 40 109.501 -2.294 34.600 1.00 87.84 C
290
+ ATOM 290 CD2 LEU A 40 107.103 -1.885 35.218 1.00 87.72 C
291
+ ATOM 291 CG LEU A 40 108.505 -2.170 35.748 1.00 90.62 C
292
+ ATOM 292 N LEU A 40 108.591 -2.491 38.859 1.00 92.67 N
293
+ ATOM 293 O LEU A 40 106.966 -5.589 37.983 1.00 90.70 O
294
+ ATOM 294 C LYS A 41 108.911 -7.456 39.527 1.00 91.88 C
295
+ ATOM 295 CA LYS A 41 108.276 -6.335 40.345 1.00 91.71 C
296
+ ATOM 296 CB LYS A 41 106.841 -6.710 40.720 1.00 90.01 C
297
+ ATOM 297 CD LYS A 41 104.764 -6.168 42.035 1.00 80.26 C
298
+ ATOM 298 CE LYS A 41 104.071 -5.152 42.933 1.00 71.40 C
299
+ ATOM 299 CG LYS A 41 106.155 -5.700 41.627 1.00 84.07 C
300
+ ATOM 300 N LYS A 41 108.301 -5.071 39.614 1.00 91.98 N
301
+ ATOM 301 NZ LYS A 41 102.675 -5.567 43.265 1.00 62.94 N
302
+ ATOM 302 O LYS A 41 108.473 -8.606 39.594 1.00 90.65 O
303
+ ATOM 303 C PHE A 42 111.757 -8.628 38.951 1.00 91.97 C
304
+ ATOM 304 CA PHE A 42 110.691 -7.988 38.071 1.00 92.55 C
305
+ ATOM 305 CB PHE A 42 111.342 -7.342 36.845 1.00 91.87 C
306
+ ATOM 306 CD1 PHE A 42 109.007 -7.198 35.920 1.00 86.48 C
307
+ ATOM 307 CD2 PHE A 42 110.834 -6.604 34.496 1.00 86.62 C
308
+ ATOM 308 CE1 PHE A 42 108.109 -6.921 34.891 1.00 87.48 C
309
+ ATOM 309 CE2 PHE A 42 109.943 -6.326 33.463 1.00 87.96 C
310
+ ATOM 310 CG PHE A 42 110.374 -7.042 35.731 1.00 90.21 C
311
+ ATOM 311 CZ PHE A 42 108.581 -6.486 33.662 1.00 86.95 C
312
+ ATOM 312 N PHE A 42 109.921 -7.004 38.823 1.00 92.23 N
313
+ ATOM 313 O PHE A 42 112.437 -7.937 39.714 1.00 90.82 O
314
+ ATOM 314 C CYS A 43 114.272 -10.352 38.652 1.00 90.69 C
315
+ ATOM 315 CA CYS A 43 113.026 -10.522 39.515 1.00 90.58 C
316
+ ATOM 316 CB CYS A 43 112.747 -12.009 39.736 1.00 88.91 C
317
+ ATOM 317 N CYS A 43 111.874 -9.871 38.902 1.00 90.42 N
318
+ ATOM 318 O CYS A 43 114.176 -9.962 37.488 1.00 89.55 O
319
+ ATOM 319 SG CYS A 43 112.721 -12.979 38.213 1.00 87.79 S
320
+ ATOM 320 C PRO A 44 116.803 -11.124 37.173 1.00 90.71 C
321
+ ATOM 321 CA PRO A 44 116.708 -10.356 38.489 1.00 90.76 C
322
+ ATOM 322 CB PRO A 44 117.786 -10.819 39.472 1.00 89.33 C
323
+ ATOM 323 CD PRO A 44 115.721 -10.894 40.754 1.00 84.31 C
324
+ ATOM 324 CG PRO A 44 117.192 -10.595 40.825 1.00 85.79 C
325
+ ATOM 325 N PRO A 44 115.460 -10.619 39.208 1.00 90.42 N
326
+ ATOM 326 O PRO A 44 117.283 -10.584 36.172 1.00 89.82 O
327
+ ATOM 327 C GLU A 45 115.587 -12.507 34.837 1.00 91.51 C
328
+ ATOM 328 CA GLU A 45 116.461 -13.116 35.930 1.00 91.05 C
329
+ ATOM 329 CB GLU A 45 116.025 -14.556 36.212 1.00 88.99 C
330
+ ATOM 330 CD GLU A 45 116.560 -15.210 38.608 1.00 74.81 C
331
+ ATOM 331 CG GLU A 45 116.962 -15.310 37.145 1.00 79.37 C
332
+ ATOM 332 N GLU A 45 116.412 -12.316 37.151 1.00 91.03 N
333
+ ATOM 333 O GLU A 45 116.015 -12.389 33.686 1.00 90.66 O
334
+ ATOM 334 OE1 GLU A 45 115.521 -14.581 38.910 1.00 71.08 O
335
+ ATOM 335 OE2 GLU A 45 117.292 -15.763 39.459 1.00 67.59 O
336
+ ATOM 336 C LEU A 46 114.063 -10.187 33.812 1.00 92.59 C
337
+ ATOM 337 CA LEU A 46 113.486 -11.511 34.301 1.00 92.60 C
338
+ ATOM 338 CB LEU A 46 112.119 -11.277 34.948 1.00 91.62 C
339
+ ATOM 339 CD1 LEU A 46 110.817 -11.402 32.810 1.00 83.36 C
340
+ ATOM 340 CD2 LEU A 46 109.769 -10.400 34.857 1.00 83.49 C
341
+ ATOM 341 CG LEU A 46 111.065 -10.592 34.078 1.00 88.10 C
342
+ ATOM 342 N LEU A 46 114.394 -12.157 35.243 1.00 92.28 N
343
+ ATOM 343 O LEU A 46 114.018 -9.890 32.615 1.00 91.92 O
344
+ ATOM 344 C THR A 47 116.330 -8.369 33.324 1.00 92.58 C
345
+ ATOM 345 CA THR A 47 115.238 -8.176 34.371 1.00 93.11 C
346
+ ATOM 346 CB THR A 47 115.829 -7.480 35.612 1.00 92.18 C
347
+ ATOM 347 CG2 THR A 47 116.517 -6.172 35.233 1.00 87.34 C
348
+ ATOM 348 N THR A 47 114.627 -9.453 34.723 1.00 92.98 N
349
+ ATOM 349 O THR A 47 116.396 -7.624 32.344 1.00 91.46 O
350
+ ATOM 350 OG1 THR A 47 114.776 -7.201 36.543 1.00 89.25 O
351
+ ATOM 351 C THR A 48 117.723 -10.018 31.232 1.00 91.62 C
352
+ ATOM 352 CA THR A 48 118.274 -9.641 32.604 1.00 91.91 C
353
+ ATOM 353 CB THR A 48 119.166 -10.779 33.133 1.00 90.85 C
354
+ ATOM 354 CG2 THR A 48 120.269 -11.120 32.136 1.00 85.15 C
355
+ ATOM 355 N THR A 48 117.189 -9.344 33.534 1.00 92.17 N
356
+ ATOM 356 O THR A 48 118.205 -9.530 30.209 1.00 90.62 O
357
+ ATOM 357 OG1 THR A 48 119.764 -10.374 34.371 1.00 87.10 O
358
+ ATOM 358 C ASN A 49 115.483 -10.138 29.191 1.00 91.21 C
359
+ ATOM 359 CA ASN A 49 116.156 -11.272 29.958 1.00 91.43 C
360
+ ATOM 360 CB ASN A 49 115.159 -12.403 30.216 1.00 90.41 C
361
+ ATOM 361 CG ASN A 49 115.834 -13.692 30.642 1.00 86.32 C
362
+ ATOM 362 N ASN A 49 116.734 -10.802 31.213 1.00 91.46 N
363
+ ATOM 363 ND2 ASN A 49 115.062 -14.602 31.223 1.00 83.40 N
364
+ ATOM 364 O ASN A 49 115.638 -10.030 27.972 1.00 90.15 O
365
+ ATOM 365 OD1 ASN A 49 117.040 -13.867 30.452 1.00 83.43 O
366
+ ATOM 366 C VAL A 50 114.991 -7.230 28.642 1.00 91.66 C
367
+ ATOM 367 CA VAL A 50 114.027 -8.240 29.261 1.00 92.40 C
368
+ ATOM 368 CB VAL A 50 113.088 -7.536 30.264 1.00 90.37 C
369
+ ATOM 369 CG1 VAL A 50 112.550 -6.232 29.677 1.00 72.24 C
370
+ ATOM 370 CG2 VAL A 50 111.938 -8.461 30.659 1.00 71.81 C
371
+ ATOM 371 N VAL A 50 114.780 -9.316 29.897 1.00 92.52 N
372
+ ATOM 372 O VAL A 50 114.701 -6.649 27.593 1.00 89.65 O
373
+ ATOM 373 C LYS A 51 117.699 -6.444 27.359 1.00 87.76 C
374
+ ATOM 374 CA LYS A 51 117.162 -6.022 28.724 1.00 89.07 C
375
+ ATOM 375 CB LYS A 51 118.317 -5.860 29.714 1.00 87.20 C
376
+ ATOM 376 CD LYS A 51 119.156 -4.904 31.886 1.00 78.77 C
377
+ ATOM 377 CE LYS A 51 118.833 -4.009 33.075 1.00 74.50 C
378
+ ATOM 378 CG LYS A 51 117.976 -5.010 30.929 1.00 81.53 C
379
+ ATOM 379 N LYS A 51 116.188 -6.987 29.227 1.00 89.64 N
380
+ ATOM 380 NZ LYS A 51 119.977 -3.927 34.033 1.00 68.99 N
381
+ ATOM 381 O LYS A 51 118.137 -5.602 26.572 1.00 84.99 O
382
+ ATOM 382 C ALA A 52 117.151 -8.180 24.722 1.00 86.82 C
383
+ ATOM 383 CA ALA A 52 118.192 -8.219 25.837 1.00 87.76 C
384
+ ATOM 384 CB ALA A 52 118.704 -9.644 26.033 1.00 85.53 C
385
+ ATOM 385 N ALA A 52 117.643 -7.700 27.087 1.00 87.93 N
386
+ ATOM 386 O ALA A 52 117.441 -8.547 23.581 1.00 83.92 O
387
+ ATOM 387 C LEU A 53 114.367 -6.299 23.858 1.00 87.02 C
388
+ ATOM 388 CA LEU A 53 114.884 -7.703 24.148 1.00 87.51 C
389
+ ATOM 389 CB LEU A 53 113.746 -8.580 24.678 1.00 85.81 C
390
+ ATOM 390 CD1 LEU A 53 112.916 -10.746 25.628 1.00 77.82 C
391
+ ATOM 391 CD2 LEU A 53 114.472 -10.757 23.659 1.00 78.44 C
392
+ ATOM 392 CG LEU A 53 114.089 -10.045 24.953 1.00 82.28 C
393
+ ATOM 393 N LEU A 53 115.986 -7.665 25.104 1.00 87.73 N
394
+ ATOM 394 O LEU A 53 114.677 -5.355 24.590 1.00 84.56 O
395
+ ATOM 395 C ARG A 54 111.637 -4.976 23.425 1.00 89.50 C
396
+ ATOM 396 CA ARG A 54 112.846 -4.992 22.496 1.00 89.73 C
397
+ ATOM 397 CB ARG A 54 112.387 -4.921 21.038 1.00 87.00 C
398
+ ATOM 398 CD ARG A 54 111.361 -3.559 19.185 1.00 78.38 C
399
+ ATOM 399 CG ARG A 54 111.746 -3.596 20.657 1.00 80.56 C
400
+ ATOM 400 CZ ARG A 54 109.349 -2.271 18.544 1.00 72.30 C
401
+ ATOM 401 N ARG A 54 113.663 -6.180 22.721 1.00 89.44 N
402
+ ATOM 402 NE ARG A 54 110.643 -2.333 18.847 1.00 71.28 N
403
+ ATOM 403 NH1 ARG A 54 108.602 -3.369 18.531 1.00 57.29 N
404
+ ATOM 404 NH2 ARG A 54 108.797 -1.102 18.252 1.00 53.86 N
405
+ ATOM 405 O ARG A 54 110.563 -5.464 23.065 1.00 87.54 O
406
+ ATOM 406 C TRP A 55 109.796 -3.423 25.542 1.00 91.89 C
407
+ ATOM 407 CA TRP A 55 110.840 -4.522 25.704 1.00 92.51 C
408
+ ATOM 408 CB TRP A 55 111.512 -4.407 27.074 1.00 91.52 C
409
+ ATOM 409 CD1 TRP A 55 110.015 -5.581 28.798 1.00 85.35 C
410
+ ATOM 410 CD2 TRP A 55 110.022 -3.346 28.948 1.00 86.78 C
411
+ ATOM 411 CE2 TRP A 55 109.165 -3.863 29.944 1.00 89.40 C
412
+ ATOM 412 CE3 TRP A 55 110.187 -1.958 28.848 1.00 88.00 C
413
+ ATOM 413 CG TRP A 55 110.556 -4.462 28.228 1.00 89.21 C
414
+ ATOM 414 CH2 TRP A 55 108.652 -1.685 30.716 1.00 85.32 C
415
+ ATOM 415 CZ2 TRP A 55 108.473 -3.039 30.835 1.00 86.03 C
416
+ ATOM 416 CZ3 TRP A 55 109.498 -1.140 29.737 1.00 86.23 C
417
+ ATOM 417 N TRP A 55 111.835 -4.456 24.638 1.00 91.36 N
418
+ ATOM 418 NE1 TRP A 55 109.178 -5.227 29.832 1.00 87.26 N
419
+ ATOM 419 O TRP A 55 110.127 -2.290 25.183 1.00 90.81 O
420
+ ATOM 420 C GLN A 56 106.683 -2.758 27.119 1.00 91.43 C
421
+ ATOM 421 CA GLN A 56 107.405 -2.832 25.777 1.00 91.52 C
422
+ ATOM 422 CB GLN A 56 106.434 -3.269 24.680 1.00 90.69 C
423
+ ATOM 423 CD GLN A 56 106.068 -3.723 22.217 1.00 86.69 C
424
+ ATOM 424 CG GLN A 56 107.020 -3.200 23.277 1.00 88.62 C
425
+ ATOM 425 N GLN A 56 108.546 -3.741 25.844 1.00 91.39 N
426
+ ATOM 426 NE2 GLN A 56 105.773 -2.892 21.223 1.00 85.11 N
427
+ ATOM 427 O GLN A 56 106.525 -3.773 27.802 1.00 90.63 O
428
+ ATOM 428 OE1 GLN A 56 105.604 -4.865 22.291 1.00 85.51 O
429
+ ATOM 429 C CYS A 57 104.015 -2.011 28.418 1.00 89.96 C
430
+ ATOM 430 CA CYS A 57 105.394 -1.397 28.629 1.00 90.18 C
431
+ ATOM 431 CB CYS A 57 105.253 0.080 28.998 1.00 89.49 C
432
+ ATOM 432 N CYS A 57 106.220 -1.549 27.435 1.00 90.27 N
433
+ ATOM 433 O CYS A 57 103.653 -2.369 27.296 1.00 88.96 O
434
+ ATOM 434 SG CYS A 57 104.159 1.005 27.898 1.00 90.90 S
435
+ ATOM 435 C ILE A 58 101.022 -2.055 28.539 1.00 86.95 C
436
+ ATOM 436 CA ILE A 58 101.991 -2.740 29.500 1.00 87.28 C
437
+ ATOM 437 CB ILE A 58 101.379 -2.814 30.917 1.00 85.90 C
438
+ ATOM 438 CD1 ILE A 58 99.723 -4.178 32.318 1.00 76.76 C
439
+ ATOM 439 CG1 ILE A 58 100.164 -3.749 30.925 1.00 79.80 C
440
+ ATOM 440 CG2 ILE A 58 100.998 -1.416 31.414 1.00 77.96 C
441
+ ATOM 441 N ILE A 58 103.266 -2.030 29.506 1.00 87.64 N
442
+ ATOM 442 O ILE A 58 100.179 -2.711 27.924 1.00 85.43 O
443
+ ATOM 443 C GLU A 59 100.618 -0.237 25.926 1.00 87.03 C
444
+ ATOM 444 CA GLU A 59 100.297 -0.011 27.401 1.00 86.99 C
445
+ ATOM 445 CB GLU A 59 100.354 1.484 27.728 1.00 85.68 C
446
+ ATOM 446 CD GLU A 59 98.433 1.498 29.390 1.00 76.50 C
447
+ ATOM 447 CG GLU A 59 99.897 1.822 29.139 1.00 80.60 C
448
+ ATOM 448 N GLU A 59 101.207 -0.760 28.260 1.00 87.56 N
449
+ ATOM 449 O GLU A 59 99.746 -0.095 25.066 1.00 85.67 O
450
+ ATOM 450 OE1 GLU A 59 97.637 1.501 28.423 1.00 72.53 O
451
+ ATOM 451 OE2 GLU A 59 98.079 1.239 30.562 1.00 68.40 O
452
+ ATOM 452 C CYS A 60 102.386 -2.231 23.869 1.00 88.40 C
453
+ ATOM 453 CA CYS A 60 102.308 -0.761 24.263 1.00 88.85 C
454
+ ATOM 454 CB CYS A 60 103.669 -0.096 24.056 1.00 88.32 C
455
+ ATOM 455 N CYS A 60 101.874 -0.615 25.648 1.00 88.88 N
456
+ ATOM 456 O CYS A 60 102.708 -2.556 22.724 1.00 87.19 O
457
+ ATOM 457 SG CYS A 60 103.621 1.707 24.157 1.00 91.35 S
458
+ ATOM 458 C LYS A 61 101.669 -5.041 23.452 1.00 89.61 C
459
+ ATOM 459 CA LYS A 61 102.419 -4.463 24.648 1.00 89.70 C
460
+ ATOM 460 CB LYS A 61 102.043 -5.224 25.920 1.00 88.50 C
461
+ ATOM 461 CD LYS A 61 104.125 -6.600 26.248 1.00 81.90 C
462
+ ATOM 462 CE LYS A 61 104.441 -6.452 27.731 1.00 75.64 C
463
+ ATOM 463 CG LYS A 61 102.623 -6.629 25.996 1.00 84.42 C
464
+ ATOM 464 N LYS A 61 102.143 -3.038 24.804 1.00 89.83 N
465
+ ATOM 465 NZ LYS A 61 105.908 -6.545 27.997 1.00 69.45 N
466
+ ATOM 466 O LYS A 61 100.453 -4.875 23.336 1.00 88.68 O
467
+ ATOM 467 C THR A 62 101.998 -7.915 21.587 1.00 90.60 C
468
+ ATOM 468 CA THR A 62 101.796 -6.410 21.435 1.00 90.34 C
469
+ ATOM 469 CB THR A 62 102.418 -5.937 20.108 1.00 89.12 C
470
+ ATOM 470 CG2 THR A 62 102.102 -4.469 19.844 1.00 80.98 C
471
+ ATOM 471 N THR A 62 102.368 -5.694 22.572 1.00 90.46 N
472
+ ATOM 472 O THR A 62 102.923 -8.356 22.271 1.00 89.87 O
473
+ ATOM 473 OG1 THR A 62 103.839 -6.107 20.166 1.00 83.45 O
474
+ ATOM 474 C CYS A 63 102.562 -10.478 20.124 1.00 90.81 C
475
+ ATOM 475 CA CYS A 63 101.317 -10.118 20.926 1.00 91.02 C
476
+ ATOM 476 CB CYS A 63 100.094 -10.809 20.323 1.00 90.03 C
477
+ ATOM 477 N CYS A 63 101.121 -8.673 20.964 1.00 90.60 N
478
+ ATOM 478 O CYS A 63 102.723 -10.034 18.986 1.00 89.90 O
479
+ ATOM 479 SG CYS A 63 100.263 -12.603 20.193 1.00 90.22 S
480
+ ATOM 480 C SER A 64 104.449 -12.615 18.852 1.00 90.74 C
481
+ ATOM 481 CA SER A 64 104.697 -11.655 20.011 1.00 90.93 C
482
+ ATOM 482 CB SER A 64 105.674 -12.283 21.005 1.00 90.01 C
483
+ ATOM 483 N SER A 64 103.450 -11.294 20.676 1.00 90.98 N
484
+ ATOM 484 O SER A 64 105.319 -12.808 18.001 1.00 89.68 O
485
+ ATOM 485 OG SER A 64 106.152 -11.314 21.922 1.00 84.49 O
486
+ ATOM 486 C ALA A 65 102.147 -13.332 16.563 1.00 90.27 C
487
+ ATOM 487 CA ALA A 65 102.818 -14.076 17.715 1.00 90.37 C
488
+ ATOM 488 CB ALA A 65 101.900 -15.178 18.239 1.00 89.64 C
489
+ ATOM 489 N ALA A 65 103.178 -13.157 18.792 1.00 90.62 N
490
+ ATOM 490 O ALA A 65 102.588 -13.425 15.415 1.00 89.23 O
491
+ ATOM 491 C CYS A 66 100.698 -10.455 15.557 1.00 89.24 C
492
+ ATOM 492 CA CYS A 66 100.368 -11.935 15.711 1.00 89.81 C
493
+ ATOM 493 CB CYS A 66 98.871 -12.108 15.971 1.00 89.03 C
494
+ ATOM 494 N CYS A 66 101.147 -12.534 16.788 1.00 89.98 N
495
+ ATOM 495 O CYS A 66 100.219 -9.801 14.628 1.00 87.64 O
496
+ ATOM 496 SG CYS A 66 98.258 -11.145 17.370 1.00 91.25 S
497
+ ATOM 497 C ARG A 67 100.808 -7.449 16.551 1.00 89.33 C
498
+ ATOM 498 CA ARG A 67 101.926 -8.475 16.397 1.00 90.06 C
499
+ ATOM 499 CB ARG A 67 102.676 -8.239 15.085 1.00 88.45 C
500
+ ATOM 500 CD ARG A 67 104.915 -9.047 15.909 1.00 79.38 C
501
+ ATOM 501 CG ARG A 67 103.829 -9.203 14.853 1.00 83.63 C
502
+ ATOM 502 CZ ARG A 67 107.250 -9.781 16.258 1.00 71.88 C
503
+ ATOM 503 N ARG A 67 101.399 -9.835 16.449 1.00 90.44 N
504
+ ATOM 504 NE ARG A 67 106.124 -9.784 15.551 1.00 71.95 N
505
+ ATOM 505 NH1 ARG A 67 107.344 -9.079 17.381 1.00 52.18 N
506
+ ATOM 506 NH2 ARG A 67 108.291 -10.487 15.840 1.00 47.38 N
507
+ ATOM 507 O ARG A 67 101.008 -6.261 16.292 1.00 87.01 O
508
+ ATOM 508 C VAL A 68 98.509 -6.628 18.721 1.00 87.16 C
509
+ ATOM 509 CA VAL A 68 98.556 -6.986 17.238 1.00 87.50 C
510
+ ATOM 510 CB VAL A 68 97.206 -7.591 16.791 1.00 85.98 C
511
+ ATOM 511 CG1 VAL A 68 96.051 -6.660 17.158 1.00 78.26 C
512
+ ATOM 512 CG2 VAL A 68 97.217 -7.867 15.288 1.00 76.44 C
513
+ ATOM 513 N VAL A 68 99.663 -7.904 16.986 1.00 87.76 N
514
+ ATOM 514 O VAL A 68 98.786 -7.469 19.579 1.00 85.31 O
515
+ ATOM 515 C GLN A 69 96.917 -5.491 21.110 1.00 81.64 C
516
+ ATOM 516 CA GLN A 69 98.139 -4.901 20.413 1.00 82.79 C
517
+ ATOM 517 CB GLN A 69 98.089 -3.373 20.468 1.00 79.86 C
518
+ ATOM 518 CD GLN A 69 98.388 -1.280 21.861 1.00 69.84 C
519
+ ATOM 519 CG GLN A 69 98.364 -2.797 21.851 1.00 72.45 C
520
+ ATOM 520 N GLN A 69 98.230 -5.362 19.032 1.00 83.55 N
521
+ ATOM 521 NE2 GLN A 69 98.980 -0.705 22.902 1.00 62.04 N
522
+ ATOM 522 O GLN A 69 95.883 -5.712 20.479 1.00 77.68 O
523
+ ATOM 523 OE1 GLN A 69 97.881 -0.632 20.941 1.00 67.37 O
524
+ ATOM 524 C GLY A 70 95.082 -5.204 23.601 1.00 69.73 C
525
+ ATOM 525 CA GLY A 70 95.994 -6.342 23.187 1.00 68.93 C
526
+ ATOM 526 N GLY A 70 97.114 -5.908 22.367 1.00 71.08 N
527
+ ATOM 527 O GLY A 70 95.552 -4.114 23.936 1.00 65.49 O
528
+ ATOM 528 C ARG A 71 92.596 -4.268 25.177 1.00 64.35 C
529
+ ATOM 529 CA ARG A 71 92.928 -4.118 23.696 1.00 63.98 C
530
+ ATOM 530 CB ARG A 71 91.642 -4.147 22.866 1.00 59.20 C
531
+ ATOM 531 CD ARG A 71 90.506 -3.613 20.682 1.00 55.45 C
532
+ ATOM 532 CG ARG A 71 91.833 -3.715 21.420 1.00 55.35 C
533
+ ATOM 533 CZ ARG A 71 89.721 -3.214 18.372 1.00 49.51 C
534
+ ATOM 534 N ARG A 71 93.848 -5.162 23.256 1.00 65.02 N
535
+ ATOM 535 NE ARG A 71 90.700 -3.423 19.247 1.00 46.48 N
536
+ ATOM 536 NH1 ARG A 71 88.454 -3.167 18.768 1.00 35.38 N
537
+ ATOM 537 NH2 ARG A 71 90.010 -3.054 17.088 1.00 31.22 N
538
+ ATOM 538 O ARG A 71 92.351 -3.278 25.868 1.00 61.27 O
539
+ ATOM 539 C ASN A 72 93.352 -6.843 27.508 1.00 61.61 C
540
+ ATOM 540 CA ASN A 72 92.308 -5.855 26.999 1.00 61.08 C
541
+ ATOM 541 CB ASN A 72 90.909 -6.469 27.083 1.00 56.17 C
542
+ ATOM 542 CG ASN A 72 90.452 -6.684 28.513 1.00 51.94 C
543
+ ATOM 543 N ASN A 72 92.597 -5.424 25.635 1.00 61.96 N
544
+ ATOM 544 ND2 ASN A 72 89.201 -7.099 28.678 1.00 49.27 N
545
+ ATOM 545 O ASN A 72 93.633 -7.849 26.853 1.00 58.50 O
546
+ ATOM 546 OD1 ASN A 72 91.215 -6.479 29.459 1.00 53.03 O
547
+ ATOM 547 C ALA A 73 94.480 -8.599 29.402 1.00 62.37 C
548
+ ATOM 548 CA ALA A 73 95.082 -7.231 29.095 1.00 59.99 C
549
+ ATOM 549 CB ALA A 73 95.583 -6.574 30.379 1.00 56.16 C
550
+ ATOM 550 N ALA A 73 94.113 -6.368 28.425 1.00 61.55 N
551
+ ATOM 551 O ALA A 73 95.206 -9.583 29.559 1.00 60.61 O
552
+ ATOM 552 C ASP A 74 92.716 -10.994 28.766 1.00 65.78 C
553
+ ATOM 553 CA ASP A 74 92.521 -9.901 29.813 1.00 65.10 C
554
+ ATOM 554 CB ASP A 74 91.028 -9.674 30.066 1.00 59.39 C
555
+ ATOM 555 CG ASP A 74 90.758 -8.799 31.277 1.00 54.48 C
556
+ ATOM 556 N ASP A 74 93.165 -8.658 29.401 1.00 65.82 N
557
+ ATOM 557 O ASP A 74 92.675 -12.184 29.087 1.00 61.85 O
558
+ ATOM 558 OD1 ASP A 74 91.640 -8.685 32.156 1.00 54.52 O
559
+ ATOM 559 OD2 ASP A 74 89.652 -8.223 31.356 1.00 56.27 O
560
+ ATOM 560 C ASN A 75 94.846 -11.849 26.346 1.00 80.26 C
561
+ ATOM 561 CA ASN A 75 93.360 -11.654 26.632 1.00 79.02 C
562
+ ATOM 562 CB ASN A 75 92.612 -11.308 25.342 1.00 74.48 C
563
+ ATOM 563 CG ASN A 75 91.115 -11.518 25.462 1.00 67.07 C
564
+ ATOM 564 N ASN A 75 93.139 -10.625 27.642 1.00 78.79 N
565
+ ATOM 565 ND2 ASN A 75 90.350 -10.805 24.643 1.00 59.41 N
566
+ ATOM 566 O ASN A 75 95.214 -12.516 25.377 1.00 76.90 O
567
+ ATOM 567 OD1 ASN A 75 90.650 -12.312 26.283 1.00 60.95 O
568
+ ATOM 568 C MET A 76 97.752 -11.952 28.159 1.00 87.61 C
569
+ ATOM 569 CA MET A 76 97.056 -11.299 26.969 1.00 87.59 C
570
+ ATOM 570 CB MET A 76 97.669 -9.924 26.698 1.00 85.49 C
571
+ ATOM 571 CE MET A 76 99.998 -8.725 25.647 1.00 67.45 C
572
+ ATOM 572 CG MET A 76 97.283 -9.336 25.349 1.00 78.52 C
573
+ ATOM 573 N MET A 76 95.620 -11.183 27.204 1.00 87.58 N
574
+ ATOM 574 O MET A 76 97.412 -11.675 29.311 1.00 86.21 O
575
+ ATOM 575 SD MET A 76 98.743 -8.864 24.344 1.00 74.10 S
576
+ ATOM 576 C LEU A 77 100.937 -12.837 28.745 1.00 90.28 C
577
+ ATOM 577 CA LEU A 77 99.529 -13.402 28.897 1.00 89.85 C
578
+ ATOM 578 CB LEU A 77 99.559 -14.925 28.748 1.00 88.63 C
579
+ ATOM 579 CD1 LEU A 77 98.326 -17.102 28.580 1.00 76.72 C
580
+ ATOM 580 CD2 LEU A 77 98.013 -15.636 30.594 1.00 77.09 C
581
+ ATOM 581 CG LEU A 77 98.266 -15.666 29.090 1.00 83.09 C
582
+ ATOM 582 N LEU A 77 98.623 -12.811 27.920 1.00 89.75 N
583
+ ATOM 583 O LEU A 77 101.350 -12.476 27.639 1.00 89.72 O
584
+ ATOM 584 C PHE A 78 103.870 -13.315 30.395 1.00 90.91 C
585
+ ATOM 585 CA PHE A 78 102.916 -12.264 29.842 1.00 90.77 C
586
+ ATOM 586 CB PHE A 78 103.014 -10.978 30.669 1.00 89.84 C
587
+ ATOM 587 CD1 PHE A 78 102.204 -9.191 29.094 1.00 84.32 C
588
+ ATOM 588 CD2 PHE A 78 100.913 -9.651 31.054 1.00 84.63 C
589
+ ATOM 589 CE1 PHE A 78 101.290 -8.210 28.717 1.00 84.05 C
590
+ ATOM 590 CE2 PHE A 78 99.996 -8.672 30.683 1.00 85.04 C
591
+ ATOM 591 CG PHE A 78 102.025 -9.919 30.263 1.00 87.66 C
592
+ ATOM 592 CZ PHE A 78 100.187 -7.952 29.515 1.00 82.58 C
593
+ ATOM 593 N PHE A 78 101.545 -12.764 29.831 1.00 90.47 N
594
+ ATOM 594 O PHE A 78 103.658 -13.838 31.492 1.00 90.23 O
595
+ ATOM 595 C CYS A 79 106.534 -14.293 31.263 1.00 91.78 C
596
+ ATOM 596 CA CYS A 79 105.755 -14.657 30.005 1.00 91.93 C
597
+ ATOM 597 CB CYS A 79 106.726 -14.921 28.854 1.00 91.39 C
598
+ ATOM 598 N CYS A 79 104.815 -13.600 29.649 1.00 91.83 N
599
+ ATOM 599 O CYS A 79 107.114 -13.210 31.348 1.00 91.05 O
600
+ ATOM 600 SG CYS A 79 107.960 -16.188 29.218 1.00 91.93 S
601
+ ATOM 601 C ASP A 80 108.859 -14.921 33.305 1.00 90.94 C
602
+ ATOM 602 CA ASP A 80 107.343 -14.884 33.478 1.00 90.97 C
603
+ ATOM 603 CB ASP A 80 106.909 -15.905 34.533 1.00 90.16 C
604
+ ATOM 604 CG ASP A 80 105.499 -15.667 35.044 1.00 87.91 C
605
+ ATOM 605 N ASP A 80 106.663 -15.135 32.212 1.00 91.05 N
606
+ ATOM 606 O ASP A 80 109.603 -14.527 34.206 1.00 89.93 O
607
+ ATOM 607 OD1 ASP A 80 105.211 -14.560 35.546 1.00 85.65 O
608
+ ATOM 608 OD2 ASP A 80 104.669 -16.598 34.946 1.00 86.39 O
609
+ ATOM 609 C SER A 81 111.201 -14.234 31.051 1.00 90.99 C
610
+ ATOM 610 CA SER A 81 110.721 -15.427 31.871 1.00 90.72 C
611
+ ATOM 611 CB SER A 81 111.075 -16.728 31.148 1.00 89.92 C
612
+ ATOM 612 N SER A 81 109.286 -15.354 32.120 1.00 90.88 N
613
+ ATOM 613 O SER A 81 112.300 -13.723 31.276 1.00 90.30 O
614
+ ATOM 614 OG SER A 81 112.473 -16.822 30.937 1.00 83.11 O
615
+ ATOM 615 C CYS A 82 109.875 -11.536 29.099 1.00 91.66 C
616
+ ATOM 616 CA CYS A 82 110.868 -12.684 29.235 1.00 91.74 C
617
+ ATOM 617 CB CYS A 82 111.178 -13.267 27.857 1.00 90.92 C
618
+ ATOM 618 N CYS A 82 110.350 -13.718 30.125 1.00 91.74 N
619
+ ATOM 619 O CYS A 82 110.122 -10.580 28.362 1.00 90.64 O
620
+ ATOM 620 SG CYS A 82 109.708 -13.708 26.905 1.00 90.62 S
621
+ ATOM 621 C ASP A 83 107.111 -10.287 28.371 1.00 92.57 C
622
+ ATOM 622 CA ASP A 83 107.686 -10.600 29.751 1.00 92.80 C
623
+ ATOM 623 CB ASP A 83 108.220 -9.321 30.402 1.00 92.18 C
624
+ ATOM 624 CG ASP A 83 107.116 -8.393 30.874 1.00 91.03 C
625
+ ATOM 625 N ASP A 83 108.739 -11.608 29.665 1.00 92.73 N
626
+ ATOM 626 O ASP A 83 106.428 -9.276 28.192 1.00 91.55 O
627
+ ATOM 627 OD1 ASP A 83 106.133 -8.871 31.479 1.00 88.45 O
628
+ ATOM 628 OD2 ASP A 83 107.230 -7.170 30.638 1.00 88.79 O
629
+ ATOM 629 C ARG A 84 105.128 -11.238 26.280 1.00 91.90 C
630
+ ATOM 630 CA ARG A 84 106.613 -10.930 26.115 1.00 91.84 C
631
+ ATOM 631 CB ARG A 84 107.224 -11.845 25.051 1.00 90.77 C
632
+ ATOM 632 CD ARG A 84 109.086 -12.267 23.410 1.00 83.84 C
633
+ ATOM 633 CG ARG A 84 108.548 -11.346 24.496 1.00 86.48 C
634
+ ATOM 634 CZ ARG A 84 111.369 -12.766 22.600 1.00 76.35 C
635
+ ATOM 635 N ARG A 84 107.321 -11.072 27.382 1.00 91.97 N
636
+ ATOM 636 NE ARG A 84 110.447 -11.905 23.021 1.00 79.31 N
637
+ ATOM 637 NH1 ARG A 84 111.092 -14.061 22.502 1.00 64.43 N
638
+ ATOM 638 NH2 ARG A 84 112.576 -12.329 22.272 1.00 63.78 N
639
+ ATOM 639 O ARG A 84 104.752 -12.088 27.090 1.00 91.21 O
640
+ ATOM 640 C GLY A 85 102.434 -11.608 24.427 1.00 91.14 C
641
+ ATOM 641 CA GLY A 85 102.948 -10.714 25.540 1.00 91.05 C
642
+ ATOM 642 N GLY A 85 104.391 -10.537 25.511 1.00 91.05 N
643
+ ATOM 643 O GLY A 85 102.931 -11.553 23.301 1.00 90.38 O
644
+ ATOM 644 C PHE A 86 99.237 -13.252 24.082 1.00 91.09 C
645
+ ATOM 645 CA PHE A 86 100.741 -13.242 23.833 1.00 91.44 C
646
+ ATOM 646 CB PHE A 86 101.301 -14.663 23.948 1.00 90.92 C
647
+ ATOM 647 CD1 PHE A 86 103.034 -15.253 22.223 1.00 88.23 C
648
+ ATOM 648 CD2 PHE A 86 103.773 -14.449 24.351 1.00 88.17 C
649
+ ATOM 649 CE1 PHE A 86 104.358 -15.372 21.804 1.00 87.62 C
650
+ ATOM 650 CE2 PHE A 86 105.097 -14.565 23.939 1.00 87.86 C
651
+ ATOM 651 CG PHE A 86 102.731 -14.791 23.498 1.00 90.06 C
652
+ ATOM 652 CZ PHE A 86 105.388 -15.028 22.665 1.00 87.12 C
653
+ ATOM 653 N PHE A 86 101.415 -12.348 24.765 1.00 91.41 N
654
+ ATOM 654 O PHE A 86 98.794 -13.311 25.231 1.00 90.14 O
655
+ ATOM 655 C HIS A 87 96.954 -15.017 23.595 1.00 90.24 C
656
+ ATOM 656 CA HIS A 87 97.094 -13.549 23.206 1.00 90.53 C
657
+ ATOM 657 CB HIS A 87 96.308 -13.269 21.924 1.00 89.56 C
658
+ ATOM 658 CD2 HIS A 87 95.752 -10.746 22.155 1.00 83.42 C
659
+ ATOM 659 CE1 HIS A 87 96.691 -10.048 20.301 1.00 83.55 C
660
+ ATOM 660 CG HIS A 87 96.287 -11.825 21.536 1.00 86.97 C
661
+ ATOM 661 N HIS A 87 98.495 -13.181 23.036 1.00 90.38 N
662
+ ATOM 662 ND1 HIS A 87 96.868 -11.356 20.377 1.00 82.36 N
663
+ ATOM 663 NE2 HIS A 87 96.017 -9.653 21.367 1.00 82.68 N
664
+ ATOM 664 O HIS A 87 97.723 -15.863 23.132 1.00 89.32 O
665
+ ATOM 665 C MET A 88 95.497 -17.576 23.592 1.00 90.27 C
666
+ ATOM 666 CA MET A 88 95.746 -16.687 24.805 1.00 90.27 C
667
+ ATOM 667 CB MET A 88 94.565 -16.780 25.774 1.00 89.03 C
668
+ ATOM 668 CE MET A 88 92.175 -15.718 27.749 1.00 75.50 C
669
+ ATOM 669 CG MET A 88 94.863 -16.228 27.159 1.00 84.88 C
670
+ ATOM 670 N MET A 88 95.969 -15.301 24.400 1.00 90.22 N
671
+ ATOM 671 O MET A 88 95.968 -18.714 23.544 1.00 89.36 O
672
+ ATOM 672 SD MET A 88 93.576 -16.679 28.386 1.00 83.25 S
673
+ ATOM 673 C GLU A 89 95.750 -17.943 20.501 1.00 89.71 C
674
+ ATOM 674 CA GLU A 89 94.518 -17.807 21.392 1.00 89.05 C
675
+ ATOM 675 CB GLU A 89 93.374 -17.156 20.612 1.00 87.46 C
676
+ ATOM 676 CD GLU A 89 92.498 -15.059 19.476 1.00 75.83 C
677
+ ATOM 677 CG GLU A 89 93.694 -15.759 20.102 1.00 80.32 C
678
+ ATOM 678 N GLU A 89 94.821 -17.039 22.597 1.00 89.23 N
679
+ ATOM 679 O GLU A 89 95.796 -18.810 19.625 1.00 88.95 O
680
+ ATOM 680 OE1 GLU A 89 91.366 -15.586 19.576 1.00 70.59 O
681
+ ATOM 681 OE2 GLU A 89 92.694 -13.976 18.880 1.00 67.19 O
682
+ ATOM 682 C CYS A 90 98.975 -17.918 20.449 1.00 89.72 C
683
+ ATOM 683 CA CYS A 90 97.881 -17.058 19.829 1.00 89.85 C
684
+ ATOM 684 CB CYS A 90 98.396 -15.634 19.621 1.00 89.28 C
685
+ ATOM 685 N CYS A 90 96.685 -17.053 20.664 1.00 89.83 N
686
+ ATOM 686 O CYS A 90 100.037 -18.106 19.852 1.00 88.72 O
687
+ ATOM 687 SG CYS A 90 97.319 -14.614 18.590 1.00 91.31 S
688
+ ATOM 688 C CYS A 91 99.818 -20.597 21.573 1.00 90.20 C
689
+ ATOM 689 CA CYS A 91 99.765 -19.265 22.313 1.00 90.61 C
690
+ ATOM 690 CB CYS A 91 99.409 -19.502 23.780 1.00 89.29 C
691
+ ATOM 691 N CYS A 91 98.802 -18.362 21.693 1.00 90.40 N
692
+ ATOM 692 O CYS A 91 98.887 -20.946 20.845 1.00 89.10 O
693
+ ATOM 693 SG CYS A 91 99.505 -18.014 24.801 1.00 88.20 S
694
+ ATOM 694 C ASP A 92 101.369 -23.501 22.158 1.00 88.82 C
695
+ ATOM 695 CA ASP A 92 101.139 -22.452 21.073 1.00 89.33 C
696
+ ATOM 696 CB ASP A 92 102.306 -22.454 20.083 1.00 87.55 C
697
+ ATOM 697 CG ASP A 92 102.452 -23.771 19.341 1.00 83.29 C
698
+ ATOM 698 N ASP A 92 100.963 -21.125 21.653 1.00 89.54 N
699
+ ATOM 699 O ASP A 92 102.417 -23.509 22.808 1.00 87.12 O
700
+ ATOM 700 OD1 ASP A 92 101.490 -24.568 19.318 1.00 80.04 O
701
+ ATOM 701 OD2 ASP A 92 103.540 -24.015 18.776 1.00 80.19 O
702
+ ATOM 702 C PRO A 93 98.183 -23.371 22.456 1.00 88.74 C
703
+ ATOM 703 CA PRO A 93 99.069 -24.481 21.894 1.00 88.35 C
704
+ ATOM 704 CB PRO A 93 98.526 -25.859 22.277 1.00 87.09 C
705
+ ATOM 705 CD PRO A 93 100.593 -25.633 23.540 1.00 84.29 C
706
+ ATOM 706 CG PRO A 93 99.198 -26.186 23.572 1.00 85.25 C
707
+ ATOM 707 N PRO A 93 100.416 -24.475 22.469 1.00 87.69 N
708
+ ATOM 708 O PRO A 93 98.480 -22.816 23.517 1.00 88.05 O
709
+ ATOM 709 C PRO A 94 95.546 -22.246 23.610 1.00 89.95 C
710
+ ATOM 710 CA PRO A 94 96.132 -21.929 22.235 1.00 90.21 C
711
+ ATOM 711 CB PRO A 94 95.032 -21.874 21.172 1.00 89.40 C
712
+ ATOM 712 CD PRO A 94 96.658 -23.500 20.381 1.00 87.23 C
713
+ ATOM 713 CG PRO A 94 95.650 -22.474 19.951 1.00 88.12 C
714
+ ATOM 714 N PRO A 94 97.023 -22.983 21.743 1.00 89.96 N
715
+ ATOM 715 O PRO A 94 95.315 -23.413 23.931 1.00 88.92 O
716
+ ATOM 716 C LEU A 95 93.435 -21.063 25.867 1.00 88.28 C
717
+ ATOM 717 CA LEU A 95 94.884 -21.527 25.774 1.00 88.82 C
718
+ ATOM 718 CB LEU A 95 95.746 -20.747 26.770 1.00 87.86 C
719
+ ATOM 719 CD1 LEU A 95 97.966 -20.241 27.820 1.00 81.51 C
720
+ ATOM 720 CD2 LEU A 95 97.326 -22.617 27.329 1.00 81.55 C
721
+ ATOM 721 CG LEU A 95 97.214 -21.167 26.871 1.00 85.35 C
722
+ ATOM 722 N LEU A 95 95.396 -21.362 24.417 1.00 89.03 N
723
+ ATOM 723 O LEU A 95 93.084 -19.999 25.353 1.00 86.74 O
724
+ ATOM 724 C SER A 96 90.935 -20.776 28.080 1.00 85.78 C
725
+ ATOM 725 CA SER A 96 91.161 -21.462 26.737 1.00 86.37 C
726
+ ATOM 726 CB SER A 96 90.280 -22.709 26.638 1.00 84.71 C
727
+ ATOM 727 N SER A 96 92.566 -21.812 26.550 1.00 86.80 N
728
+ ATOM 728 O SER A 96 89.867 -20.214 28.324 1.00 83.55 O
729
+ ATOM 729 OG SER A 96 90.657 -23.670 27.609 1.00 78.52 O
730
+ ATOM 730 C ARG A 97 93.260 -19.713 30.629 1.00 87.09 C
731
+ ATOM 731 CA ARG A 97 91.887 -20.206 30.184 1.00 86.63 C
732
+ ATOM 732 CB ARG A 97 91.316 -21.176 31.220 1.00 84.54 C
733
+ ATOM 733 CD ARG A 97 91.498 -23.400 32.390 1.00 73.92 C
734
+ ATOM 734 CG ARG A 97 92.152 -22.432 31.414 1.00 77.22 C
735
+ ATOM 735 CZ ARG A 97 91.954 -25.637 33.338 1.00 64.94 C
736
+ ATOM 736 N ARG A 97 91.958 -20.841 28.872 1.00 86.71 N
737
+ ATOM 737 NE ARG A 97 92.296 -24.610 32.566 1.00 66.63 N
738
+ ATOM 738 NH1 ARG A 97 90.819 -25.621 34.026 1.00 53.30 N
739
+ ATOM 739 NH2 ARG A 97 92.755 -26.689 33.425 1.00 49.52 N
740
+ ATOM 740 O ARG A 97 94.285 -20.242 30.195 1.00 86.01 O
741
+ ATOM 741 C MET A 98 95.214 -19.346 32.904 1.00 86.70 C
742
+ ATOM 742 CA MET A 98 94.472 -18.300 32.079 1.00 86.10 C
743
+ ATOM 743 CB MET A 98 94.160 -17.078 32.943 1.00 83.48 C
744
+ ATOM 744 CE MET A 98 94.867 -14.166 31.576 1.00 61.91 C
745
+ ATOM 745 CG MET A 98 95.390 -16.276 33.339 1.00 74.89 C
746
+ ATOM 746 N MET A 98 93.246 -18.858 31.514 1.00 85.96 N
747
+ ATOM 747 O MET A 98 94.619 -20.009 33.755 1.00 85.35 O
748
+ ATOM 748 SD MET A 98 96.150 -15.405 31.914 1.00 67.68 S
749
+ ATOM 749 C PRO A 99 97.292 -20.182 34.931 1.00 87.58 C
750
+ ATOM 750 CA PRO A 99 97.195 -20.568 33.456 1.00 87.61 C
751
+ ATOM 751 CB PRO A 99 98.578 -20.558 32.798 1.00 86.43 C
752
+ ATOM 752 CD PRO A 99 97.271 -18.770 31.794 1.00 83.91 C
753
+ ATOM 753 CG PRO A 99 98.663 -19.235 32.109 1.00 84.46 C
754
+ ATOM 754 N PRO A 99 96.438 -19.596 32.665 1.00 87.40 N
755
+ ATOM 755 O PRO A 99 97.253 -18.995 35.266 1.00 86.45 O
756
+ ATOM 756 C LYS A 100 99.102 -21.078 37.477 1.00 86.57 C
757
+ ATOM 757 CA LYS A 100 97.608 -21.057 37.166 1.00 87.10 C
758
+ ATOM 758 CB LYS A 100 96.887 -22.128 37.985 1.00 84.83 C
759
+ ATOM 759 CD LYS A 100 94.708 -23.108 38.780 1.00 75.15 C
760
+ ATOM 760 CE LYS A 100 93.192 -23.070 38.655 1.00 67.42 C
761
+ ATOM 761 CG LYS A 100 95.369 -22.054 37.901 1.00 78.86 C
762
+ ATOM 762 N LYS A 100 97.365 -21.251 35.740 1.00 87.64 N
763
+ ATOM 763 NZ LYS A 100 92.541 -24.123 39.491 1.00 61.25 N
764
+ ATOM 764 O LYS A 100 99.828 -21.952 36.999 1.00 83.81 O
765
+ ATOM 765 C GLY A 101 101.856 -19.399 37.257 1.00 85.91 C
766
+ ATOM 766 CA GLY A 101 100.983 -20.030 38.326 1.00 85.98 C
767
+ ATOM 767 N GLY A 101 99.579 -20.093 37.953 1.00 85.59 N
768
+ ATOM 768 O GLY A 101 101.379 -18.594 36.455 1.00 84.19 O
769
+ ATOM 769 C MET A 102 103.844 -19.702 34.976 1.00 89.02 C
770
+ ATOM 770 CA MET A 102 104.129 -19.241 36.401 1.00 88.78 C
771
+ ATOM 771 CB MET A 102 105.549 -19.639 36.807 1.00 86.93 C
772
+ ATOM 772 CE MET A 102 108.311 -21.183 36.175 1.00 69.28 C
773
+ ATOM 773 CG MET A 102 106.634 -18.948 35.997 1.00 79.71 C
774
+ ATOM 774 N MET A 102 103.153 -19.798 37.334 1.00 88.76 N
775
+ ATOM 775 O MET A 102 103.537 -20.873 34.747 1.00 87.84 O
776
+ ATOM 776 SD MET A 102 108.322 -19.408 36.549 1.00 75.94 S
777
+ ATOM 777 C TRP A 103 104.879 -18.745 31.868 1.00 90.55 C
778
+ ATOM 778 CA TRP A 103 103.673 -19.167 32.700 1.00 90.77 C
779
+ ATOM 779 CB TRP A 103 102.405 -18.503 32.156 1.00 89.91 C
780
+ ATOM 780 CD1 TRP A 103 101.494 -19.965 30.254 1.00 85.18 C
781
+ ATOM 781 CD2 TRP A 103 102.416 -18.038 29.580 1.00 86.51 C
782
+ ATOM 782 CE2 TRP A 103 101.959 -18.742 28.444 1.00 88.09 C
783
+ ATOM 783 CE3 TRP A 103 103.032 -16.792 29.403 1.00 88.19 C
784
+ ATOM 784 CG TRP A 103 102.107 -18.838 30.726 1.00 88.20 C
785
+ ATOM 785 CH2 TRP A 103 102.709 -17.021 27.003 1.00 85.07 C
786
+ ATOM 786 CZ2 TRP A 103 102.102 -18.241 27.148 1.00 85.90 C
787
+ ATOM 787 CZ3 TRP A 103 103.173 -16.295 28.113 1.00 86.30 C
788
+ ATOM 788 N TRP A 103 103.867 -18.828 34.106 1.00 89.99 N
789
+ ATOM 789 NE1 TRP A 103 101.402 -19.914 28.881 1.00 87.19 N
790
+ ATOM 790 O TRP A 103 105.348 -17.609 31.975 1.00 89.62 O
791
+ ATOM 791 C ILE A 104 106.099 -19.575 28.732 1.00 91.22 C
792
+ ATOM 792 CA ILE A 104 106.503 -19.431 30.197 1.00 90.89 C
793
+ ATOM 793 CB ILE A 104 107.652 -20.407 30.536 1.00 89.44 C
794
+ ATOM 794 CD1 ILE A 104 108.438 -18.978 32.512 1.00 75.65 C
795
+ ATOM 795 CG1 ILE A 104 107.979 -20.348 32.033 1.00 79.04 C
796
+ ATOM 796 CG2 ILE A 104 108.890 -20.096 29.692 1.00 78.83 C
797
+ ATOM 797 N ILE A 104 105.342 -19.655 31.053 1.00 90.69 N
798
+ ATOM 798 O ILE A 104 105.519 -20.589 28.339 1.00 90.54 O
799
+ ATOM 799 C CYS A 105 106.723 -19.571 25.637 1.00 90.61 C
800
+ ATOM 800 CA CYS A 105 106.028 -18.544 26.522 1.00 90.80 C
801
+ ATOM 801 CB CYS A 105 106.269 -17.137 25.975 1.00 90.39 C
802
+ ATOM 802 N CYS A 105 106.492 -18.642 27.901 1.00 90.68 N
803
+ ATOM 803 O CYS A 105 107.726 -20.165 26.038 1.00 89.66 O
804
+ ATOM 804 SG CYS A 105 108.000 -16.796 25.586 1.00 91.71 S
805
+ ATOM 805 C GLN A 106 108.141 -20.407 22.998 1.00 90.16 C
806
+ ATOM 806 CA GLN A 106 106.720 -20.731 23.450 1.00 90.20 C
807
+ ATOM 807 CB GLN A 106 105.792 -20.825 22.239 1.00 89.17 C
808
+ ATOM 808 CD GLN A 106 104.474 -19.495 20.535 1.00 81.94 C
809
+ ATOM 809 CG GLN A 106 105.691 -19.533 21.440 1.00 85.38 C
810
+ ATOM 810 N GLN A 106 106.229 -19.734 24.397 1.00 90.28 N
811
+ ATOM 811 NE2 GLN A 106 104.699 -19.633 19.233 1.00 77.27 N
812
+ ATOM 812 O GLN A 106 108.862 -21.286 22.520 1.00 89.00 O
813
+ ATOM 813 OE1 GLN A 106 103.341 -19.345 21.003 1.00 79.64 O
814
+ ATOM 814 C VAL A 107 110.949 -19.194 23.802 1.00 87.93 C
815
+ ATOM 815 CA VAL A 107 109.957 -18.785 22.715 1.00 88.18 C
816
+ ATOM 816 CB VAL A 107 110.044 -17.263 22.460 1.00 87.30 C
817
+ ATOM 817 CG1 VAL A 107 111.477 -16.852 22.129 1.00 83.49 C
818
+ ATOM 818 CG2 VAL A 107 109.094 -16.856 21.335 1.00 82.70 C
819
+ ATOM 819 N VAL A 107 108.608 -19.187 23.100 1.00 88.65 N
820
+ ATOM 820 O VAL A 107 112.056 -19.649 23.502 1.00 86.64 O
821
+ ATOM 821 C CYS A 108 111.404 -20.826 26.562 1.00 87.20 C
822
+ ATOM 822 CA CYS A 108 111.408 -19.346 26.201 1.00 88.83 C
823
+ ATOM 823 CB CYS A 108 110.994 -18.514 27.414 1.00 88.01 C
824
+ ATOM 824 N CYS A 108 110.524 -19.081 25.072 1.00 89.06 N
825
+ ATOM 825 O CYS A 108 112.314 -21.307 27.239 1.00 84.61 O
826
+ ATOM 826 SG CYS A 108 111.339 -16.750 27.240 1.00 91.52 S
827
+ ATOM 827 C ARG A 109 111.450 -23.818 26.086 1.00 84.02 C
828
+ ATOM 828 CA ARG A 109 110.350 -22.996 26.749 1.00 85.76 C
829
+ ATOM 829 CB ARG A 109 108.978 -23.582 26.408 1.00 83.44 C
830
+ ATOM 830 CD ARG A 109 106.560 -23.856 27.055 1.00 74.79 C
831
+ ATOM 831 CG ARG A 109 107.865 -23.125 27.337 1.00 77.56 C
832
+ ATOM 832 CZ ARG A 109 104.957 -24.070 25.184 1.00 66.62 C
833
+ ATOM 833 N ARG A 109 110.425 -21.597 26.343 1.00 87.24 N
834
+ ATOM 834 NE ARG A 109 106.001 -23.480 25.759 1.00 64.98 N
835
+ ATOM 835 NH1 ARG A 109 104.335 -25.080 25.781 1.00 54.70 N
836
+ ATOM 836 NH2 ARG A 109 104.530 -23.647 24.003 1.00 51.06 N
837
+ ATOM 837 O ARG A 109 112.115 -24.621 26.744 1.00 79.08 O
838
+ ATOM 838 C PRO A 110 114.059 -24.507 24.825 1.00 72.91 C
839
+ ATOM 839 CA PRO A 110 112.658 -24.766 24.274 1.00 73.06 C
840
+ ATOM 840 CB PRO A 110 112.608 -24.505 22.767 1.00 67.93 C
841
+ ATOM 841 CD PRO A 110 111.001 -23.082 23.912 1.00 62.47 C
842
+ ATOM 842 CG PRO A 110 111.422 -23.616 22.573 1.00 63.87 C
843
+ ATOM 843 N PRO A 110 111.659 -23.840 24.810 1.00 74.91 N
844
+ ATOM 844 O PRO A 110 114.947 -25.352 24.686 1.00 66.69 O
845
+ ATOM 845 C LYS A 111 115.533 -24.580 27.791 1.00 55.20 C
846
+ ATOM 846 CA LYS A 111 115.517 -23.725 26.527 1.00 56.27 C
847
+ ATOM 847 CB LYS A 111 115.845 -22.272 26.872 1.00 51.16 C
848
+ ATOM 848 CD LYS A 111 116.540 -19.988 26.073 1.00 52.26 C
849
+ ATOM 849 CE LYS A 111 116.757 -19.092 24.862 1.00 44.05 C
850
+ ATOM 850 CG LYS A 111 116.145 -21.401 25.661 1.00 49.32 C
851
+ ATOM 851 N LYS A 111 114.225 -23.812 25.850 1.00 54.83 N
852
+ ATOM 852 NZ LYS A 111 117.116 -17.698 25.261 1.00 40.85 N
853
+ ATOM 853 O LYS A 111 114.519 -24.694 28.482 1.00 54.22 O
854
+ TER 854 LYS A 111
855
+ END
6oie/6oie_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oie/6oie_rdkit_ligand.pdb ADDED
@@ -0,0 +1,357 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6oie_ligand
2
+ HETATM 1 N1 UNL 1 -3.322 0.062 -0.354 1.00 0.00 N1+
3
+ HETATM 2 C1 UNL 1 -2.378 -1.084 -0.432 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 -1.122 -0.835 0.432 1.00 0.00 C
5
+ HETATM 4 O1 UNL 1 -1.082 -1.205 1.608 1.00 0.00 O
6
+ HETATM 5 C3 UNL 1 -2.082 -1.367 -1.903 1.00 0.00 C
7
+ HETATM 6 N2 UNL 1 -0.131 -0.008 -0.070 1.00 0.00 N
8
+ HETATM 7 C4 UNL 1 1.260 -0.164 0.407 1.00 0.00 C
9
+ HETATM 8 C5 UNL 1 1.495 -0.072 1.932 1.00 0.00 C
10
+ HETATM 9 O2 UNL 1 2.355 -0.741 2.494 1.00 0.00 O
11
+ HETATM 10 C6 UNL 1 2.201 0.854 -0.248 1.00 0.00 C
12
+ HETATM 11 C7 UNL 1 1.629 2.280 -0.332 1.00 0.00 C
13
+ HETATM 12 C8 UNL 1 2.704 3.365 -0.445 1.00 0.00 C
14
+ HETATM 13 N3 UNL 1 3.387 3.578 0.816 1.00 0.00 N
15
+ HETATM 14 C9 UNL 1 2.866 4.216 1.891 1.00 0.00 C
16
+ HETATM 15 N4 UNL 1 1.772 4.900 1.926 1.00 0.00 N
17
+ HETATM 16 N5 UNL 1 3.666 4.041 2.972 1.00 0.00 N
18
+ HETATM 17 N6 UNL 1 0.727 0.847 2.601 1.00 0.00 N
19
+ HETATM 18 C10 UNL 1 0.826 1.013 4.055 1.00 0.00 C
20
+ HETATM 19 C11 UNL 1 0.137 -0.180 4.763 1.00 0.00 C
21
+ HETATM 20 O3 UNL 1 -0.916 -0.086 5.392 1.00 0.00 O
22
+ HETATM 21 C12 UNL 1 0.309 2.385 4.527 1.00 0.00 C
23
+ HETATM 22 O4 UNL 1 0.420 2.512 5.942 1.00 0.00 O
24
+ HETATM 23 C13 UNL 1 -1.112 2.741 4.109 1.00 0.00 C
25
+ HETATM 24 N7 UNL 1 0.799 -1.382 4.612 1.00 0.00 N
26
+ HETATM 25 C14 UNL 1 0.497 -2.598 5.360 1.00 0.00 C
27
+ HETATM 26 C15 UNL 1 -0.864 -3.233 5.020 1.00 0.00 C
28
+ HETATM 27 O5 UNL 1 -1.392 -4.087 5.723 1.00 0.00 O
29
+ HETATM 28 C16 UNL 1 0.643 -2.417 6.883 1.00 0.00 C
30
+ HETATM 29 C17 UNL 1 2.104 -2.338 7.327 1.00 0.00 C
31
+ HETATM 30 C18 UNL 1 2.277 -1.924 8.800 1.00 0.00 C
32
+ HETATM 31 C19 UNL 1 1.393 -2.632 9.828 1.00 0.00 C
33
+ HETATM 32 N8 UNL 1 1.579 -4.099 9.767 1.00 0.00 N1+
34
+ HETATM 33 N9 UNL 1 -1.412 -2.822 3.828 1.00 0.00 N
35
+ HETATM 34 C20 UNL 1 -2.689 -3.323 3.330 1.00 0.00 C
36
+ HETATM 35 C21 UNL 1 -3.839 -2.879 4.261 1.00 0.00 C
37
+ HETATM 36 O6 UNL 1 -4.927 -3.448 4.297 1.00 0.00 O
38
+ HETATM 37 C22 UNL 1 -2.693 -4.828 3.023 1.00 0.00 C
39
+ HETATM 38 C23 UNL 1 -1.442 -5.328 2.292 1.00 0.00 C
40
+ HETATM 39 C24 UNL 1 -1.212 -4.678 0.945 1.00 0.00 C
41
+ HETATM 40 O7 UNL 1 -2.034 -4.002 0.339 1.00 0.00 O
42
+ HETATM 41 N10 UNL 1 0.024 -4.919 0.421 1.00 0.00 N
43
+ HETATM 42 N11 UNL 1 -3.615 -1.691 4.934 1.00 0.00 N
44
+ HETATM 43 C25 UNL 1 -4.519 -1.204 5.984 1.00 0.00 C
45
+ HETATM 44 C26 UNL 1 -4.973 0.240 5.687 1.00 0.00 C
46
+ HETATM 45 O8 UNL 1 -5.510 0.956 6.525 1.00 0.00 O
47
+ HETATM 46 C27 UNL 1 -3.878 -1.281 7.396 1.00 0.00 C
48
+ HETATM 47 O9 UNL 1 -2.746 -2.174 7.448 1.00 0.00 O
49
+ HETATM 48 C28 UNL 1 -4.888 -1.750 8.442 1.00 0.00 C
50
+ HETATM 49 N12 UNL 1 -4.845 0.625 4.365 1.00 0.00 N
51
+ HETATM 50 C29 UNL 1 -5.525 1.806 3.848 1.00 0.00 C
52
+ HETATM 51 C30 UNL 1 -5.419 1.847 2.305 1.00 0.00 C
53
+ HETATM 52 O10 UNL 1 -4.579 1.212 1.655 1.00 0.00 O
54
+ HETATM 53 C31 UNL 1 -4.954 3.113 4.401 1.00 0.00 C
55
+ HETATM 54 N13 UNL 1 -6.294 2.727 1.706 1.00 0.00 N
56
+ HETATM 55 C32 UNL 1 -6.479 2.835 0.253 1.00 0.00 C
57
+ HETATM 56 C33 UNL 1 -5.542 3.858 -0.434 1.00 0.00 C
58
+ HETATM 57 O11 UNL 1 -5.833 4.455 -1.476 1.00 0.00 O
59
+ HETATM 58 C34 UNL 1 -7.949 3.037 -0.128 1.00 0.00 C
60
+ HETATM 59 C35 UNL 1 -8.569 4.354 0.363 1.00 0.00 C
61
+ HETATM 60 C36 UNL 1 -9.929 4.632 -0.281 1.00 0.00 C
62
+ HETATM 61 N14 UNL 1 -10.949 3.754 0.242 1.00 0.00 N
63
+ HETATM 62 C37 UNL 1 -11.324 2.585 -0.318 1.00 0.00 C
64
+ HETATM 63 N15 UNL 1 -10.686 1.982 -1.254 1.00 0.00 N
65
+ HETATM 64 N16 UNL 1 -12.452 2.092 0.233 1.00 0.00 N
66
+ HETATM 65 N17 UNL 1 -4.248 3.896 0.065 1.00 0.00 N
67
+ HETATM 66 C38 UNL 1 -3.163 4.355 -0.812 1.00 0.00 C
68
+ HETATM 67 C39 UNL 1 -2.890 3.155 -1.743 1.00 0.00 C
69
+ HETATM 68 O12 UNL 1 -2.276 2.160 -1.356 1.00 0.00 O
70
+ HETATM 69 C40 UNL 1 -1.918 4.709 0.012 1.00 0.00 C
71
+ HETATM 70 C41 UNL 1 -0.668 4.998 -0.821 1.00 0.00 C
72
+ HETATM 71 C42 UNL 1 -0.714 6.279 -1.654 1.00 0.00 C
73
+ HETATM 72 C43 UNL 1 0.352 7.309 -1.276 1.00 0.00 C
74
+ HETATM 73 N18 UNL 1 0.183 7.722 0.146 1.00 0.00 N1+
75
+ HETATM 74 N19 UNL 1 -3.524 3.216 -2.958 1.00 0.00 N
76
+ HETATM 75 C44 UNL 1 -3.114 2.374 -4.078 1.00 0.00 C
77
+ HETATM 76 C45 UNL 1 -1.843 3.006 -4.698 1.00 0.00 C
78
+ HETATM 77 O13 UNL 1 -1.185 3.859 -4.101 1.00 0.00 O
79
+ HETATM 78 C46 UNL 1 -4.249 2.280 -5.113 1.00 0.00 C
80
+ HETATM 79 O14 UNL 1 -3.967 1.237 -6.049 1.00 0.00 O
81
+ HETATM 80 N20 UNL 1 -1.455 2.469 -5.909 1.00 0.00 N
82
+ HETATM 81 C47 UNL 1 -0.707 3.301 -6.858 1.00 0.00 C
83
+ HETATM 82 C48 UNL 1 0.713 3.697 -6.401 1.00 0.00 C
84
+ HETATM 83 O15 UNL 1 1.278 4.731 -6.760 1.00 0.00 O
85
+ HETATM 84 C49 UNL 1 -1.509 4.510 -7.419 1.00 0.00 C
86
+ HETATM 85 O16 UNL 1 -2.259 5.188 -6.406 1.00 0.00 O
87
+ HETATM 86 C50 UNL 1 -2.521 4.063 -8.471 1.00 0.00 C
88
+ HETATM 87 N21 UNL 1 1.388 2.693 -5.736 1.00 0.00 N
89
+ HETATM 88 C51 UNL 1 2.825 2.747 -5.550 1.00 0.00 C
90
+ HETATM 89 C52 UNL 1 3.281 1.917 -4.351 1.00 0.00 C
91
+ HETATM 90 O17 UNL 1 2.638 1.860 -3.305 1.00 0.00 O
92
+ HETATM 91 N22 UNL 1 4.510 1.324 -4.518 1.00 0.00 N
93
+ HETATM 92 C53 UNL 1 5.189 0.641 -3.430 1.00 0.00 C
94
+ HETATM 93 C54 UNL 1 4.902 -0.863 -3.377 1.00 0.00 C
95
+ HETATM 94 O18 UNL 1 3.790 -1.337 -3.149 1.00 0.00 O
96
+ HETATM 95 N23 UNL 1 6.014 -1.647 -3.596 1.00 0.00 N
97
+ HETATM 96 C55 UNL 1 5.974 -3.110 -3.591 1.00 0.00 C
98
+ HETATM 97 C56 UNL 1 7.019 -3.695 -4.555 1.00 0.00 C
99
+ HETATM 98 C57 UNL 1 6.958 -3.127 -5.978 1.00 0.00 C
100
+ HETATM 99 C58 UNL 1 5.570 -3.181 -6.618 1.00 0.00 C
101
+ HETATM 100 C59 UNL 1 5.586 -2.589 -8.027 1.00 0.00 C
102
+ HETATM 101 N24 UNL 1 4.366 -1.866 -8.329 1.00 0.00 N
103
+ HETATM 102 C60 UNL 1 4.171 -0.581 -7.889 1.00 0.00 C
104
+ HETATM 103 O19 UNL 1 4.875 0.020 -7.079 1.00 0.00 O
105
+ HETATM 104 C61 UNL 1 2.997 0.046 -8.538 1.00 0.00 C
106
+ HETATM 105 C62 UNL 1 3.105 1.291 -9.019 1.00 0.00 C
107
+ HETATM 106 C63 UNL 1 2.007 2.028 -9.716 1.00 0.00 C
108
+ HETATM 107 C64 UNL 1 6.187 -3.614 -2.147 1.00 0.00 C
109
+ HETATM 108 O20 UNL 1 6.993 -4.494 -1.844 1.00 0.00 O
110
+ HETATM 109 N25 UNL 1 5.294 -3.073 -1.231 1.00 0.00 N
111
+ HETATM 110 C65 UNL 1 5.219 -3.662 0.095 1.00 0.00 C
112
+ HETATM 111 C66 UNL 1 4.443 -4.999 0.003 1.00 0.00 C
113
+ HETATM 112 O21 UNL 1 3.480 -5.116 -0.756 1.00 0.00 O
114
+ HETATM 113 C67 UNL 1 4.474 -2.738 1.045 1.00 0.00 C
115
+ HETATM 114 N26 UNL 1 4.802 -6.004 0.883 1.00 0.00 N
116
+ HETATM 115 C68 UNL 1 4.129 -7.305 0.808 1.00 0.00 C
117
+ HETATM 116 C69 UNL 1 2.648 -7.258 1.176 1.00 0.00 C
118
+ HETATM 117 O22 UNL 1 2.041 -6.357 1.746 1.00 0.00 O
119
+ HETATM 118 C70 UNL 1 4.882 -8.156 1.825 1.00 0.00 C
120
+ HETATM 119 C71 UNL 1 6.297 -7.616 1.766 1.00 0.00 C
121
+ HETATM 120 C72 UNL 1 6.095 -6.122 1.540 1.00 0.00 C
122
+ HETATM 121 O23 UNL 1 2.009 -8.394 0.822 1.00 0.00 O
123
+ HETATM 122 H1 UNL 1 -4.177 -0.096 -0.888 1.00 0.00 H
124
+ HETATM 123 H2 UNL 1 -3.619 0.286 0.617 1.00 0.00 H
125
+ HETATM 124 H3 UNL 1 -2.870 0.921 -0.723 1.00 0.00 H
126
+ HETATM 125 H4 UNL 1 -2.940 -1.920 -0.004 1.00 0.00 H
127
+ HETATM 126 H5 UNL 1 -1.656 -0.499 -2.414 1.00 0.00 H
128
+ HETATM 127 H6 UNL 1 -1.372 -2.197 -1.997 1.00 0.00 H
129
+ HETATM 128 H7 UNL 1 -3.000 -1.643 -2.437 1.00 0.00 H
130
+ HETATM 129 H8 UNL 1 -0.181 0.207 -1.065 1.00 0.00 H
131
+ HETATM 130 H9 UNL 1 1.558 -1.177 0.113 1.00 0.00 H
132
+ HETATM 131 H10 UNL 1 3.170 0.851 0.269 1.00 0.00 H
133
+ HETATM 132 H11 UNL 1 2.414 0.512 -1.267 1.00 0.00 H
134
+ HETATM 133 H12 UNL 1 1.000 2.329 -1.225 1.00 0.00 H
135
+ HETATM 134 H13 UNL 1 0.983 2.504 0.518 1.00 0.00 H
136
+ HETATM 135 H14 UNL 1 3.452 3.083 -1.196 1.00 0.00 H
137
+ HETATM 136 H15 UNL 1 2.261 4.311 -0.787 1.00 0.00 H
138
+ HETATM 137 H16 UNL 1 4.063 2.850 1.032 1.00 0.00 H
139
+ HETATM 138 H17 UNL 1 1.661 5.197 2.900 1.00 0.00 H
140
+ HETATM 139 H18 UNL 1 3.487 4.636 3.772 1.00 0.00 H
141
+ HETATM 140 H19 UNL 1 4.656 4.041 2.729 1.00 0.00 H
142
+ HETATM 141 H20 UNL 1 -0.137 1.093 2.142 1.00 0.00 H
143
+ HETATM 142 H21 UNL 1 1.884 0.942 4.340 1.00 0.00 H
144
+ HETATM 143 H22 UNL 1 0.971 3.146 4.103 1.00 0.00 H
145
+ HETATM 144 H23 UNL 1 -0.278 1.965 6.352 1.00 0.00 H
146
+ HETATM 145 H24 UNL 1 -1.846 2.058 4.546 1.00 0.00 H
147
+ HETATM 146 H25 UNL 1 -1.366 3.742 4.475 1.00 0.00 H
148
+ HETATM 147 H26 UNL 1 -1.232 2.746 3.023 1.00 0.00 H
149
+ HETATM 148 H27 UNL 1 1.651 -1.377 4.045 1.00 0.00 H
150
+ HETATM 149 H28 UNL 1 1.235 -3.337 5.017 1.00 0.00 H
151
+ HETATM 150 H29 UNL 1 0.109 -1.517 7.221 1.00 0.00 H
152
+ HETATM 151 H30 UNL 1 0.179 -3.266 7.395 1.00 0.00 H
153
+ HETATM 152 H31 UNL 1 2.583 -3.311 7.167 1.00 0.00 H
154
+ HETATM 153 H32 UNL 1 2.655 -1.625 6.707 1.00 0.00 H
155
+ HETATM 154 H33 UNL 1 2.080 -0.845 8.874 1.00 0.00 H
156
+ HETATM 155 H34 UNL 1 3.332 -2.056 9.070 1.00 0.00 H
157
+ HETATM 156 H35 UNL 1 1.662 -2.324 10.841 1.00 0.00 H
158
+ HETATM 157 H36 UNL 1 0.329 -2.436 9.669 1.00 0.00 H
159
+ HETATM 158 H37 UNL 1 2.560 -4.378 9.876 1.00 0.00 H
160
+ HETATM 159 H38 UNL 1 1.049 -4.561 10.522 1.00 0.00 H
161
+ HETATM 160 H39 UNL 1 1.225 -4.502 8.886 1.00 0.00 H
162
+ HETATM 161 H40 UNL 1 -0.915 -2.139 3.256 1.00 0.00 H
163
+ HETATM 162 H41 UNL 1 -2.872 -2.781 2.395 1.00 0.00 H
164
+ HETATM 163 H42 UNL 1 -3.591 -5.067 2.433 1.00 0.00 H
165
+ HETATM 164 H43 UNL 1 -2.793 -5.392 3.961 1.00 0.00 H
166
+ HETATM 165 H44 UNL 1 -0.556 -5.174 2.921 1.00 0.00 H
167
+ HETATM 166 H45 UNL 1 -1.539 -6.410 2.137 1.00 0.00 H
168
+ HETATM 167 H46 UNL 1 0.259 -4.607 -0.506 1.00 0.00 H
169
+ HETATM 168 H47 UNL 1 0.789 -5.333 0.955 1.00 0.00 H
170
+ HETATM 169 H48 UNL 1 -2.654 -1.355 4.989 1.00 0.00 H
171
+ HETATM 170 H49 UNL 1 -5.440 -1.802 5.951 1.00 0.00 H
172
+ HETATM 171 H50 UNL 1 -3.493 -0.302 7.701 1.00 0.00 H
173
+ HETATM 172 H51 UNL 1 -3.004 -3.000 6.994 1.00 0.00 H
174
+ HETATM 173 H52 UNL 1 -4.430 -1.815 9.439 1.00 0.00 H
175
+ HETATM 174 H53 UNL 1 -5.741 -1.059 8.503 1.00 0.00 H
176
+ HETATM 175 H54 UNL 1 -5.266 -2.754 8.200 1.00 0.00 H
177
+ HETATM 176 H55 UNL 1 -4.633 -0.131 3.720 1.00 0.00 H
178
+ HETATM 177 H56 UNL 1 -6.585 1.715 4.121 1.00 0.00 H
179
+ HETATM 178 H57 UNL 1 -3.912 3.238 4.092 1.00 0.00 H
180
+ HETATM 179 H58 UNL 1 -4.986 3.148 5.491 1.00 0.00 H
181
+ HETATM 180 H59 UNL 1 -5.515 3.977 4.028 1.00 0.00 H
182
+ HETATM 181 H60 UNL 1 -7.023 3.131 2.285 1.00 0.00 H
183
+ HETATM 182 H61 UNL 1 -6.176 1.869 -0.169 1.00 0.00 H
184
+ HETATM 183 H62 UNL 1 -8.036 2.990 -1.223 1.00 0.00 H
185
+ HETATM 184 H63 UNL 1 -8.522 2.200 0.290 1.00 0.00 H
186
+ HETATM 185 H64 UNL 1 -7.900 5.185 0.126 1.00 0.00 H
187
+ HETATM 186 H65 UNL 1 -8.680 4.331 1.450 1.00 0.00 H
188
+ HETATM 187 H66 UNL 1 -10.222 5.660 -0.040 1.00 0.00 H
189
+ HETATM 188 H67 UNL 1 -9.871 4.577 -1.374 1.00 0.00 H
190
+ HETATM 189 H68 UNL 1 -11.499 4.105 1.011 1.00 0.00 H
191
+ HETATM 190 H69 UNL 1 -11.168 1.111 -1.480 1.00 0.00 H
192
+ HETATM 191 H70 UNL 1 -12.876 1.330 -0.283 1.00 0.00 H
193
+ HETATM 192 H71 UNL 1 -13.152 2.804 0.429 1.00 0.00 H
194
+ HETATM 193 H72 UNL 1 -4.024 3.201 0.767 1.00 0.00 H
195
+ HETATM 194 H73 UNL 1 -3.501 5.216 -1.391 1.00 0.00 H
196
+ HETATM 195 H74 UNL 1 -2.146 5.567 0.663 1.00 0.00 H
197
+ HETATM 196 H75 UNL 1 -1.682 3.874 0.684 1.00 0.00 H
198
+ HETATM 197 H76 UNL 1 -0.467 4.161 -1.485 1.00 0.00 H
199
+ HETATM 198 H77 UNL 1 0.183 5.032 -0.142 1.00 0.00 H
200
+ HETATM 199 H78 UNL 1 -1.719 6.735 -1.634 1.00 0.00 H
201
+ HETATM 200 H79 UNL 1 -0.532 6.028 -2.708 1.00 0.00 H
202
+ HETATM 201 H80 UNL 1 1.367 6.911 -1.367 1.00 0.00 H
203
+ HETATM 202 H81 UNL 1 0.253 8.210 -1.879 1.00 0.00 H
204
+ HETATM 203 H82 UNL 1 0.794 8.517 0.367 1.00 0.00 H
205
+ HETATM 204 H83 UNL 1 0.448 6.962 0.792 1.00 0.00 H
206
+ HETATM 205 H84 UNL 1 -0.796 8.021 0.313 1.00 0.00 H
207
+ HETATM 206 H85 UNL 1 -3.948 4.104 -3.211 1.00 0.00 H
208
+ HETATM 207 H86 UNL 1 -2.835 1.380 -3.713 1.00 0.00 H
209
+ HETATM 208 H87 UNL 1 -5.198 2.040 -4.622 1.00 0.00 H
210
+ HETATM 209 H88 UNL 1 -4.368 3.219 -5.667 1.00 0.00 H
211
+ HETATM 210 H89 UNL 1 -4.746 1.182 -6.645 1.00 0.00 H
212
+ HETATM 211 H90 UNL 1 -2.139 1.853 -6.339 1.00 0.00 H
213
+ HETATM 212 H91 UNL 1 -0.507 2.631 -7.707 1.00 0.00 H
214
+ HETATM 213 H92 UNL 1 -0.840 5.241 -7.891 1.00 0.00 H
215
+ HETATM 214 H93 UNL 1 -2.115 6.145 -6.546 1.00 0.00 H
216
+ HETATM 215 H94 UNL 1 -2.018 3.654 -9.352 1.00 0.00 H
217
+ HETATM 216 H95 UNL 1 -3.147 4.906 -8.789 1.00 0.00 H
218
+ HETATM 217 H96 UNL 1 -3.203 3.302 -8.078 1.00 0.00 H
219
+ HETATM 218 H97 UNL 1 0.879 1.861 -5.466 1.00 0.00 H
220
+ HETATM 219 H98 UNL 1 3.300 2.386 -6.462 1.00 0.00 H
221
+ HETATM 220 H99 UNL 1 3.140 3.778 -5.371 1.00 0.00 H
222
+ HETATM 221 HA0 UNL 1 4.770 1.033 -5.465 1.00 0.00 H
223
+ HETATM 222 HA1 UNL 1 6.259 0.816 -3.572 1.00 0.00 H
224
+ HETATM 223 HA2 UNL 1 4.897 1.076 -2.466 1.00 0.00 H
225
+ HETATM 224 HA3 UNL 1 6.923 -1.215 -3.686 1.00 0.00 H
226
+ HETATM 225 HA4 UNL 1 4.973 -3.440 -3.893 1.00 0.00 H
227
+ HETATM 226 HA5 UNL 1 6.909 -4.793 -4.595 1.00 0.00 H
228
+ HETATM 227 HA6 UNL 1 8.029 -3.515 -4.157 1.00 0.00 H
229
+ HETATM 228 HA7 UNL 1 7.294 -2.078 -5.953 1.00 0.00 H
230
+ HETATM 229 HA8 UNL 1 7.679 -3.670 -6.605 1.00 0.00 H
231
+ HETATM 230 HA9 UNL 1 4.848 -2.638 -5.999 1.00 0.00 H
232
+ HETATM 231 HB0 UNL 1 5.231 -4.225 -6.657 1.00 0.00 H
233
+ HETATM 232 HB1 UNL 1 6.434 -1.904 -8.175 1.00 0.00 H
234
+ HETATM 233 HB2 UNL 1 5.682 -3.393 -8.767 1.00 0.00 H
235
+ HETATM 234 HB3 UNL 1 3.788 -2.228 -9.079 1.00 0.00 H
236
+ HETATM 235 HB4 UNL 1 2.095 -0.549 -8.629 1.00 0.00 H
237
+ HETATM 236 HB5 UNL 1 4.050 1.823 -8.930 1.00 0.00 H
238
+ HETATM 237 HB6 UNL 1 1.795 2.961 -9.184 1.00 0.00 H
239
+ HETATM 238 HB7 UNL 1 2.313 2.272 -10.737 1.00 0.00 H
240
+ HETATM 239 HB8 UNL 1 1.082 1.443 -9.761 1.00 0.00 H
241
+ HETATM 240 HB9 UNL 1 4.422 -2.794 -1.663 1.00 0.00 H
242
+ HETATM 241 HC0 UNL 1 6.234 -3.799 0.463 1.00 0.00 H
243
+ HETATM 242 HC1 UNL 1 4.963 -1.758 1.093 1.00 0.00 H
244
+ HETATM 243 HC2 UNL 1 4.436 -3.158 2.057 1.00 0.00 H
245
+ HETATM 244 HC3 UNL 1 3.442 -2.583 0.715 1.00 0.00 H
246
+ HETATM 245 HC4 UNL 1 4.237 -7.671 -0.217 1.00 0.00 H
247
+ HETATM 246 HC5 UNL 1 4.833 -9.229 1.595 1.00 0.00 H
248
+ HETATM 247 HC6 UNL 1 4.481 -8.014 2.837 1.00 0.00 H
249
+ HETATM 248 HC7 UNL 1 6.822 -8.053 0.910 1.00 0.00 H
250
+ HETATM 249 HC8 UNL 1 6.879 -7.830 2.669 1.00 0.00 H
251
+ HETATM 250 HC9 UNL 1 6.042 -5.560 2.481 1.00 0.00 H
252
+ HETATM 251 HD0 UNL 1 6.907 -5.720 0.916 1.00 0.00 H
253
+ HETATM 252 HD1 UNL 1 1.068 -8.285 1.074 1.00 0.00 H
254
+ CONECT 1 2 122 123 124
255
+ CONECT 2 3 5 125
256
+ CONECT 3 4 4 6
257
+ CONECT 5 126 127 128
258
+ CONECT 6 7 129
259
+ CONECT 7 8 10 130
260
+ CONECT 8 9 9 17
261
+ CONECT 10 11 131 132
262
+ CONECT 11 12 133 134
263
+ CONECT 12 13 135 136
264
+ CONECT 13 14 137
265
+ CONECT 14 15 15 16
266
+ CONECT 15 138
267
+ CONECT 16 139 140
268
+ CONECT 17 18 141
269
+ CONECT 18 19 21 142
270
+ CONECT 19 20 20 24
271
+ CONECT 21 22 23 143
272
+ CONECT 22 144
273
+ CONECT 23 145 146 147
274
+ CONECT 24 25 148
275
+ CONECT 25 26 28 149
276
+ CONECT 26 27 27 33
277
+ CONECT 28 29 150 151
278
+ CONECT 29 30 152 153
279
+ CONECT 30 31 154 155
280
+ CONECT 31 32 156 157
281
+ CONECT 32 158 159 160
282
+ CONECT 33 34 161
283
+ CONECT 34 35 37 162
284
+ CONECT 35 36 36 42
285
+ CONECT 37 38 163 164
286
+ CONECT 38 39 165 166
287
+ CONECT 39 40 40 41
288
+ CONECT 41 167 168
289
+ CONECT 42 43 169
290
+ CONECT 43 44 46 170
291
+ CONECT 44 45 45 49
292
+ CONECT 46 47 48 171
293
+ CONECT 47 172
294
+ CONECT 48 173 174 175
295
+ CONECT 49 50 176
296
+ CONECT 50 51 53 177
297
+ CONECT 51 52 52 54
298
+ CONECT 53 178 179 180
299
+ CONECT 54 55 181
300
+ CONECT 55 56 58 182
301
+ CONECT 56 57 57 65
302
+ CONECT 58 59 183 184
303
+ CONECT 59 60 185 186
304
+ CONECT 60 61 187 188
305
+ CONECT 61 62 189
306
+ CONECT 62 63 63 64
307
+ CONECT 63 190
308
+ CONECT 64 191 192
309
+ CONECT 65 66 193
310
+ CONECT 66 67 69 194
311
+ CONECT 67 68 68 74
312
+ CONECT 69 70 195 196
313
+ CONECT 70 71 197 198
314
+ CONECT 71 72 199 200
315
+ CONECT 72 73 201 202
316
+ CONECT 73 203 204 205
317
+ CONECT 74 75 206
318
+ CONECT 75 76 78 207
319
+ CONECT 76 77 77 80
320
+ CONECT 78 79 208 209
321
+ CONECT 79 210
322
+ CONECT 80 81 211
323
+ CONECT 81 82 84 212
324
+ CONECT 82 83 83 87
325
+ CONECT 84 85 86 213
326
+ CONECT 85 214
327
+ CONECT 86 215 216 217
328
+ CONECT 87 88 218
329
+ CONECT 88 89 219 220
330
+ CONECT 89 90 90 91
331
+ CONECT 91 92 221
332
+ CONECT 92 93 222 223
333
+ CONECT 93 94 94 95
334
+ CONECT 95 96 224
335
+ CONECT 96 97 107 225
336
+ CONECT 97 98 226 227
337
+ CONECT 98 99 228 229
338
+ CONECT 99 100 230 231
339
+ CONECT 100 101 232 233
340
+ CONECT 101 102 234
341
+ CONECT 102 103 103 104
342
+ CONECT 104 105 105 235
343
+ CONECT 105 106 236
344
+ CONECT 106 237 238 239
345
+ CONECT 107 108 108 109
346
+ CONECT 109 110 240
347
+ CONECT 110 111 113 241
348
+ CONECT 111 112 112 114
349
+ CONECT 113 242 243 244
350
+ CONECT 114 115 120
351
+ CONECT 115 116 118 245
352
+ CONECT 116 117 117 121
353
+ CONECT 118 119 246 247
354
+ CONECT 119 120 248 249
355
+ CONECT 120 250 251
356
+ CONECT 121 252
357
+ END
6oim/6oim_ligand.mol2 ADDED
@@ -0,0 +1,166 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:38 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6oim_ligand
7
+ 73 77 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C21 -2.6100 -7.0640 -0.3710 C.3 1 MOV -0.0390
14
+ 2 C20 -1.9850 -6.5260 -1.6670 C.3 1 MOV 0.0649
15
+ 3 C19 -2.5410 -5.1470 -2.0200 C.3 1 MOV 0.0577
16
+ 4 N6 -2.1280 -4.1450 -1.0110 N.am 1 MOV -0.2689
17
+ 5 C23 -2.9190 -3.1270 -0.6910 C.2 1 MOV 0.1783
18
+ 6 O2 -2.5630 -2.3050 0.1540 O.2 1 MOV -0.3969
19
+ 7 C24 -4.2770 -2.9590 -1.3690 C.3 1 MOV 0.0346
20
+ 8 C25 -5.3640 -2.1680 -0.6430 C.3 1 MOV -0.0482
21
+ 9 C18 -0.8220 -4.2890 -0.3370 C.3 1 MOV 0.0552
22
+ 10 C17 0.1210 -5.1600 -1.1490 C.3 1 MOV 0.0570
23
+ 11 N2 -0.5160 -6.4570 -1.5220 N.pl3 1 MOV -0.2715
24
+ 12 C7 0.2320 -7.6550 -1.5860 C.2 1 MOV 0.1334
25
+ 13 N3 -0.4850 -8.7940 -1.5410 N.2 1 MOV -0.2464
26
+ 14 C8 0.0880 -10.0030 -1.5640 C.2 1 MOV 0.2770
27
+ 15 O1 -0.6060 -11.0170 -1.5250 O.2 1 MOV -0.3864
28
+ 16 N4 1.4680 -10.1120 -1.6350 N.am 1 MOV -0.1451
29
+ 17 C9 2.0470 -11.3780 -1.6480 C.ar 1 MOV 0.1334
30
+ 18 C13 2.3470 -11.9760 -2.8600 C.ar 1 MOV -0.0019
31
+ 19 C22 2.0370 -11.2480 -4.1650 C.3 1 MOV -0.0277
32
+ 20 C12 2.9240 -13.2400 -2.8570 C.ar 1 MOV -0.0499
33
+ 21 C11 3.1780 -13.8590 -1.6380 C.ar 1 MOV -0.0182
34
+ 22 N5 2.8820 -13.2670 -0.4920 N.ar 1 MOV -0.3186
35
+ 23 C10 2.3200 -12.0470 -0.4540 C.ar 1 MOV 0.0534
36
+ 24 C14 2.0060 -11.4200 0.9130 C.3 1 MOV -0.0013
37
+ 25 C16 0.9860 -12.2700 1.6830 C.3 1 MOV -0.0524
38
+ 26 C15 3.3030 -11.2870 1.7110 C.3 1 MOV -0.0524
39
+ 27 C2 2.2580 -8.9660 -1.6800 C.ar 1 MOV 0.1828
40
+ 28 N1 3.5950 -9.0860 -1.7440 N.ar 1 MOV -0.2707
41
+ 29 C1 1.6420 -7.7170 -1.6560 C.ar 1 MOV 0.0931
42
+ 30 C5 2.4670 -6.5910 -1.7080 C.ar 1 MOV 0.0009
43
+ 31 C4 3.8540 -6.7420 -1.7820 C.ar 1 MOV 0.1570
44
+ 32 F1 4.6580 -5.6630 -1.8360 F 1 MOV -0.1843
45
+ 33 C3 4.4080 -8.0240 -1.7950 C.ar 1 MOV 0.0747
46
+ 34 C6 5.7890 -8.2170 -1.8650 C.ar 1 MOV 0.0654
47
+ 35 C30 6.6350 -7.6600 -0.8950 C.ar 1 MOV 0.1388
48
+ 36 F2 6.1440 -6.9310 0.1290 F 1 MOV -0.1819
49
+ 37 C29 8.0110 -7.8500 -0.9680 C.ar 1 MOV -0.0349
50
+ 38 C28 8.5500 -8.6020 -2.0050 C.ar 1 MOV -0.0692
51
+ 39 C27 7.7190 -9.1620 -2.9660 C.ar 1 MOV -0.0325
52
+ 40 C26 6.3430 -8.9750 -2.9010 C.ar 1 MOV 0.1017
53
+ 41 O3 5.5560 -9.5360 -3.8560 O.3 1 MOV -0.3292
54
+ 42 H1 -3.7031 -7.1134 -0.4841 H 1 MOV 0.0253
55
+ 43 H2 -2.3577 -6.3935 0.4637 H 1 MOV 0.0253
56
+ 44 H3 -2.2169 -8.0704 -0.1646 H 1 MOV 0.0253
57
+ 45 H4 -2.2275 -7.2194 -2.4858 H 1 MOV 0.0587
58
+ 46 H5 -3.6394 -5.1971 -2.0512 H 1 MOV 0.0546
59
+ 47 H6 -2.1596 -4.8450 -3.0066 H 1 MOV 0.0546
60
+ 48 H7 -4.6762 -3.9679 -1.5498 H 1 MOV 0.0500
61
+ 49 H8 -4.0990 -2.4572 -2.3315 H 1 MOV 0.0500
62
+ 50 H9 -6.2730 -2.1410 -1.2619 H 1 MOV 0.0254
63
+ 51 H10 -5.0122 -1.1414 -0.4631 H 1 MOV 0.0254
64
+ 52 H11 -5.5895 -2.6521 0.3186 H 1 MOV 0.0254
65
+ 53 H12 -0.9762 -4.7499 0.6498 H 1 MOV 0.0543
66
+ 54 H13 -0.3716 -3.2935 -0.2104 H 1 MOV 0.0543
67
+ 55 H14 1.0225 -5.3633 -0.5524 H 1 MOV 0.0554
68
+ 56 H15 0.4021 -4.6230 -2.0669 H 1 MOV 0.0554
69
+ 57 H16 2.3429 -11.8744 -5.0159 H 1 MOV 0.0391
70
+ 58 H17 2.5877 -10.2962 -4.1937 H 1 MOV 0.0391
71
+ 59 H18 0.9569 -11.0487 -4.2261 H 1 MOV 0.0391
72
+ 60 H19 3.1719 -13.7351 -3.7889 H 1 MOV 0.0557
73
+ 61 H20 3.6271 -14.8455 -1.6262 H 1 MOV 0.0672
74
+ 62 H21 1.5796 -10.4183 0.7553 H 1 MOV 0.0461
75
+ 63 H22 0.7782 -11.8012 2.6561 H 1 MOV 0.0254
76
+ 64 H23 1.3948 -13.2788 1.8419 H 1 MOV 0.0254
77
+ 65 H24 0.0540 -12.3392 1.1029 H 1 MOV 0.0254
78
+ 66 H25 4.0209 -10.6757 1.1446 H 1 MOV 0.0254
79
+ 67 H26 3.7298 -12.2856 1.8862 H 1 MOV 0.0254
80
+ 68 H27 3.0917 -10.8040 2.6764 H 1 MOV 0.0254
81
+ 69 H28 2.0306 -5.5989 -1.6909 H 1 MOV 0.0751
82
+ 70 H29 8.6608 -7.4129 -0.2185 H 1 MOV 0.0521
83
+ 71 H30 9.6220 -8.7517 -2.0637 H 1 MOV 0.0604
84
+ 72 H31 8.1456 -9.7485 -3.7717 H 1 MOV 0.0517
85
+ 73 H32 4.6468 -9.3233 -3.6807 H 1 MOV 0.2508
86
+ @<TRIPOS>BOND
87
+ 1 1 2 1
88
+ 2 2 3 1
89
+ 3 2 11 1
90
+ 4 3 4 1
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
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103
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104
+ 18 16 17 1
105
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106
+ 20 17 18 ar
107
+ 21 17 23 ar
108
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109
+ 23 18 20 ar
110
+ 24 20 21 ar
111
+ 25 21 22 ar
112
+ 26 22 23 ar
113
+ 27 23 24 1
114
+ 28 24 25 1
115
+ 29 24 26 1
116
+ 30 27 28 ar
117
+ 31 27 29 ar
118
+ 32 28 33 ar
119
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120
+ 34 30 31 ar
121
+ 35 31 32 1
122
+ 36 31 33 ar
123
+ 37 33 34 1
124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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140
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141
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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
+ 61 19 57 1
148
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149
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150
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151
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152
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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
+ 73 30 69 1
160
+ 74 37 70 1
161
+ 75 38 71 1
162
+ 76 39 72 1
163
+ 77 41 73 1
164
+ @<TRIPOS>SUBSTRUCTURE
165
+ 1 MOV 1
166
+
6oim/6oim_ligand.sdf ADDED
@@ -0,0 +1,156 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6oim_ligand
2
+ -I-interpret-
3
+
4
+ 73 77 0 0 0 0 0 0 0 0999 V2000
5
+ -2.6100 -7.0640 -0.3710 C 0 0 0 0 0
6
+ -1.9850 -6.5260 -1.6670 C 0 0 0 0 0
7
+ -2.5410 -5.1470 -2.0200 C 0 0 0 0 0
8
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9
+ -2.9190 -3.1270 -0.6910 C 0 0 0 0 0
10
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11
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12
+ -5.3640 -2.1680 -0.6430 C 0 0 0 0 0
13
+ -0.8220 -4.2890 -0.3370 C 0 0 0 0 0
14
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15
+ -0.5160 -6.4570 -1.5220 N 0 0 0 0 0
16
+ 0.2320 -7.6550 -1.5860 C 0 0 0 0 0
17
+ -0.4850 -8.7940 -1.5410 N 0 0 0 0 0
18
+ 0.0880 -10.0030 -1.5640 C 0 0 0 0 0
19
+ -0.6060 -11.0170 -1.5250 O 0 0 0 0 0
20
+ 1.4680 -10.1120 -1.6350 N 0 0 0 0 0
21
+ 2.0470 -11.3780 -1.6480 C 0 0 0 0 0
22
+ 2.3470 -11.9760 -2.8600 C 0 0 0 0 0
23
+ 2.0370 -11.2480 -4.1650 C 0 0 0 0 0
24
+ 2.9240 -13.2400 -2.8570 C 0 0 0 0 0
25
+ 3.1780 -13.8590 -1.6380 C 0 0 0 0 0
26
+ 2.8820 -13.2670 -0.4920 N 0 0 0 0 0
27
+ 2.3200 -12.0470 -0.4540 C 0 0 0 0 0
28
+ 2.0060 -11.4200 0.9130 C 0 0 0 0 0
29
+ 0.9860 -12.2700 1.6830 C 0 0 0 0 0
30
+ 3.3030 -11.2870 1.7110 C 0 0 0 0 0
31
+ 2.2580 -8.9660 -1.6800 C 0 0 0 0 0
32
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33
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34
+ 2.4670 -6.5910 -1.7080 C 0 0 0 0 0
35
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36
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37
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38
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39
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40
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41
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42
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43
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44
+ 6.3430 -8.9750 -2.9010 C 0 0 0 0 0
45
+ 5.5560 -9.5360 -3.8560 O 0 0 0 0 0
46
+ -2.2197 -8.0612 -0.1676 H 0 0 0 0 0
47
+ -2.3592 -6.3987 0.4552 H 0 0 0 0 0
48
+ -3.6930 -7.1125 -0.4843 H 0 0 0 0 0
49
+ -2.2397 -7.2088 -2.4775 H 0 0 0 0 0
50
+ -3.6295 -5.1996 -2.0407 H 0 0 0 0 0
51
+ -2.1531 -4.8483 -2.9939 H 0 0 0 0 0
52
+ -4.6751 -3.9694 -1.4620 H 0 0 0 0 0
53
+ -4.0727 -2.3930 -2.2778 H 0 0 0 0 0
54
+ -5.5864 -2.6487 0.3097 H 0 0 0 0 0
55
+ -5.0142 -1.1510 -0.4654 H 0 0 0 0 0
56
+ -6.2641 -2.1419 -1.2572 H 0 0 0 0 0
57
+ -0.9810 -4.7587 0.6337 H 0 0 0 0 0
58
+ -0.3757 -3.3006 -0.2275 H 0 0 0 0 0
59
+ 1.0032 -5.3702 -0.5443 H 0 0 0 0 0
60
+ 0.3807 -4.6275 -2.0639 H 0 0 0 0 0
61
+ 0.9666 -11.0511 -4.2243 H 0 0 0 0 0
62
+ 2.5832 -10.3051 -4.1922 H 0 0 0 0 0
63
+ 2.3406 -11.8697 -5.0073 H 0 0 0 0 0
64
+ 3.1733 -13.7378 -3.7941 H 0 0 0 0 0
65
+ 3.6296 -14.8510 -1.6261 H 0 0 0 0 0
66
+ 1.5681 -10.4333 0.7619 H 0 0 0 0 0
67
+ 0.0630 -12.3378 1.1072 H 0 0 0 0 0
68
+ 1.3922 -13.2693 1.8397 H 0 0 0 0 0
69
+ 0.7810 -11.8044 2.6470 H 0 0 0 0 0
70
+ 3.7443 -12.2737 1.8518 H 0 0 0 0 0
71
+ 3.9998 -10.6503 1.1659 H 0 0 0 0 0
72
+ 3.0865 -10.8425 2.6824 H 0 0 0 0 0
73
+ 2.0282 -5.5934 -1.6908 H 0 0 0 0 0
74
+ 8.6644 -7.4105 -0.2143 H 0 0 0 0 0
75
+ 9.6279 -8.7526 -2.0640 H 0 0 0 0 0
76
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77
+ 6.1052 -10.0157 -4.4804 H 0 0 0 0 0
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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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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97
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99
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101
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102
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104
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153
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154
+ 41 73 1 0 0 0
155
+ M END
156
+ $$$$
6oim/6oim_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oim/6oim_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oim/6oim_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oim/6oim_rdkit_ligand.pdb ADDED
@@ -0,0 +1,112 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6oim_ligand
2
+ HETATM 1 C1 UNL 1 1.089 2.173 1.763 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 2.371 1.932 0.997 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 3.520 1.831 1.999 1.00 0.00 C
5
+ HETATM 4 N1 UNL 1 4.728 1.589 1.236 1.00 0.00 N
6
+ HETATM 5 C4 UNL 1 5.973 1.960 1.834 1.00 0.00 C
7
+ HETATM 6 O1 UNL 1 6.030 2.480 2.985 1.00 0.00 O
8
+ HETATM 7 C5 UNL 1 7.242 1.748 1.130 1.00 0.00 C
9
+ HETATM 8 C6 UNL 1 8.014 0.553 1.607 1.00 0.00 C
10
+ HETATM 9 C7 UNL 1 4.748 1.005 -0.068 1.00 0.00 C
11
+ HETATM 10 C8 UNL 1 3.525 0.180 -0.385 1.00 0.00 C
12
+ HETATM 11 N2 UNL 1 2.347 0.680 0.293 1.00 0.00 N
13
+ HETATM 12 C9 UNL 1 1.171 -0.144 0.218 1.00 0.00 C
14
+ HETATM 13 N3 UNL 1 1.147 -1.351 0.837 1.00 0.00 N
15
+ HETATM 14 C10 UNL 1 0.042 -2.136 0.796 1.00 0.00 C
16
+ HETATM 15 O2 UNL 1 0.159 -3.234 1.414 1.00 0.00 O
17
+ HETATM 16 N4 UNL 1 -1.062 -1.764 0.152 1.00 0.00 N
18
+ HETATM 17 C11 UNL 1 -2.185 -2.596 0.118 1.00 0.00 C
19
+ HETATM 18 C12 UNL 1 -2.402 -3.387 -1.021 1.00 0.00 C
20
+ HETATM 19 C13 UNL 1 -1.476 -3.345 -2.163 1.00 0.00 C
21
+ HETATM 20 C14 UNL 1 -3.493 -4.205 -1.055 1.00 0.00 C
22
+ HETATM 21 C15 UNL 1 -4.336 -4.230 0.015 1.00 0.00 C
23
+ HETATM 22 N5 UNL 1 -4.099 -3.473 1.065 1.00 0.00 N
24
+ HETATM 23 C16 UNL 1 -3.036 -2.621 1.198 1.00 0.00 C
25
+ HETATM 24 C17 UNL 1 -2.944 -1.870 2.435 1.00 0.00 C
26
+ HETATM 25 C18 UNL 1 -2.147 -2.491 3.548 1.00 0.00 C
27
+ HETATM 26 C19 UNL 1 -2.601 -0.390 2.271 1.00 0.00 C
28
+ HETATM 27 C20 UNL 1 -1.070 -0.587 -0.465 1.00 0.00 C
29
+ HETATM 28 N6 UNL 1 -2.143 -0.166 -1.131 1.00 0.00 N
30
+ HETATM 29 C21 UNL 1 0.048 0.256 -0.449 1.00 0.00 C
31
+ HETATM 30 C22 UNL 1 0.016 1.466 -1.103 1.00 0.00 C
32
+ HETATM 31 C23 UNL 1 -1.140 1.818 -1.767 1.00 0.00 C
33
+ HETATM 32 F1 UNL 1 -1.187 3.022 -2.424 1.00 0.00 F
34
+ HETATM 33 C24 UNL 1 -2.242 0.985 -1.781 1.00 0.00 C
35
+ HETATM 34 C25 UNL 1 -3.433 1.423 -2.501 1.00 0.00 C
36
+ HETATM 35 C26 UNL 1 -4.386 2.165 -1.833 1.00 0.00 C
37
+ HETATM 36 F2 UNL 1 -4.213 2.481 -0.523 1.00 0.00 F
38
+ HETATM 37 C27 UNL 1 -5.529 2.599 -2.477 1.00 0.00 C
39
+ HETATM 38 C28 UNL 1 -5.743 2.300 -3.805 1.00 0.00 C
40
+ HETATM 39 C29 UNL 1 -4.783 1.558 -4.461 1.00 0.00 C
41
+ HETATM 40 C30 UNL 1 -3.644 1.125 -3.822 1.00 0.00 C
42
+ HETATM 41 O3 UNL 1 -2.654 0.372 -4.459 1.00 0.00 O
43
+ HETATM 42 H1 UNL 1 0.452 1.275 1.754 1.00 0.00 H
44
+ HETATM 43 H2 UNL 1 1.318 2.386 2.836 1.00 0.00 H
45
+ HETATM 44 H3 UNL 1 0.529 3.004 1.295 1.00 0.00 H
46
+ HETATM 45 H4 UNL 1 2.596 2.814 0.385 1.00 0.00 H
47
+ HETATM 46 H5 UNL 1 3.325 1.018 2.737 1.00 0.00 H
48
+ HETATM 47 H6 UNL 1 3.587 2.791 2.536 1.00 0.00 H
49
+ HETATM 48 H7 UNL 1 7.921 2.636 1.270 1.00 0.00 H
50
+ HETATM 49 H8 UNL 1 7.108 1.677 0.022 1.00 0.00 H
51
+ HETATM 50 H9 UNL 1 9.074 0.690 1.253 1.00 0.00 H
52
+ HETATM 51 H10 UNL 1 7.974 0.458 2.707 1.00 0.00 H
53
+ HETATM 52 H11 UNL 1 7.664 -0.409 1.138 1.00 0.00 H
54
+ HETATM 53 H12 UNL 1 4.852 1.782 -0.833 1.00 0.00 H
55
+ HETATM 54 H13 UNL 1 5.615 0.290 -0.097 1.00 0.00 H
56
+ HETATM 55 H14 UNL 1 3.295 0.177 -1.472 1.00 0.00 H
57
+ HETATM 56 H15 UNL 1 3.675 -0.867 -0.075 1.00 0.00 H
58
+ HETATM 57 H16 UNL 1 -2.060 -3.557 -3.107 1.00 0.00 H
59
+ HETATM 58 H17 UNL 1 -0.763 -4.193 -2.046 1.00 0.00 H
60
+ HETATM 59 H18 UNL 1 -0.968 -2.397 -2.329 1.00 0.00 H
61
+ HETATM 60 H19 UNL 1 -3.716 -4.849 -1.922 1.00 0.00 H
62
+ HETATM 61 H20 UNL 1 -5.214 -4.894 -0.021 1.00 0.00 H
63
+ HETATM 62 H21 UNL 1 -4.003 -1.815 2.861 1.00 0.00 H
64
+ HETATM 63 H22 UNL 1 -2.577 -2.094 4.516 1.00 0.00 H
65
+ HETATM 64 H23 UNL 1 -1.091 -2.166 3.589 1.00 0.00 H
66
+ HETATM 65 H24 UNL 1 -2.323 -3.563 3.549 1.00 0.00 H
67
+ HETATM 66 H25 UNL 1 -3.129 0.075 1.446 1.00 0.00 H
68
+ HETATM 67 H26 UNL 1 -2.992 0.155 3.193 1.00 0.00 H
69
+ HETATM 68 H27 UNL 1 -1.521 -0.261 2.331 1.00 0.00 H
70
+ HETATM 69 H28 UNL 1 0.877 2.141 -1.112 1.00 0.00 H
71
+ HETATM 70 H29 UNL 1 -6.286 3.190 -1.943 1.00 0.00 H
72
+ HETATM 71 H30 UNL 1 -6.649 2.647 -4.305 1.00 0.00 H
73
+ HETATM 72 H31 UNL 1 -4.930 1.313 -5.499 1.00 0.00 H
74
+ HETATM 73 H32 UNL 1 -1.860 0.838 -4.877 1.00 0.00 H
75
+ CONECT 1 2 42 43 44
76
+ CONECT 2 3 11 45
77
+ CONECT 3 4 46 47
78
+ CONECT 4 5 9
79
+ CONECT 5 6 6 7
80
+ CONECT 7 8 48 49
81
+ CONECT 8 50 51 52
82
+ CONECT 9 10 53 54
83
+ CONECT 10 11 55 56
84
+ CONECT 11 12
85
+ CONECT 12 13 13 29
86
+ CONECT 13 14
87
+ CONECT 14 15 15 16
88
+ CONECT 16 17 27
89
+ CONECT 17 18 18 23
90
+ CONECT 18 19 20
91
+ CONECT 19 57 58 59
92
+ CONECT 20 21 21 60
93
+ CONECT 21 22 61
94
+ CONECT 22 23 23
95
+ CONECT 23 24
96
+ CONECT 24 25 26 62
97
+ CONECT 25 63 64 65
98
+ CONECT 26 66 67 68
99
+ CONECT 27 28 29 29
100
+ CONECT 28 33 33
101
+ CONECT 29 30
102
+ CONECT 30 31 31 69
103
+ CONECT 31 32 33
104
+ CONECT 33 34
105
+ CONECT 34 35 35 40
106
+ CONECT 35 36 37
107
+ CONECT 37 38 38 70
108
+ CONECT 38 39 71
109
+ CONECT 39 40 40 72
110
+ CONECT 40 41
111
+ CONECT 41 73
112
+ END
6oin/6oin_ligand.mol2 ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:44 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6oin_ligand
7
+ 37 39 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C10 -5.1130 10.6220 -17.8550 C.2 1 MQJ 0.2224
14
+ 2 C11 -5.8910 11.7560 -18.2650 C.ar 1 MQJ 0.0848
15
+ 3 C12 -6.8680 13.2320 -20.1140 C.ar 1 MQJ -0.0222
16
+ 4 C13 -6.1240 12.1400 -19.6650 C.ar 1 MQJ 0.1535
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+ 5 C14 -6.4900 12.5650 -17.2720 C.ar 1 MQJ -0.0436
18
+ 6 C15 -7.2420 13.6700 -17.7290 C.ar 1 MQJ -0.0602
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+ 7 C16 -7.4370 14.0240 -19.1190 C.ar 1 MQJ -0.0593
20
+ 8 C21 0.1110 6.4990 -23.0140 C.ar 1 MQJ -0.0540
21
+ 9 C22 0.6690 6.7070 -24.2800 C.ar 1 MQJ -0.0612
22
+ 10 F20 -5.6080 11.3750 -20.6940 F 1 MQJ -0.1773
23
+ 11 O19 -5.3990 9.8300 -16.9180 O.2 1 MQJ -0.3853
24
+ 12 N09 -3.9370 10.4660 -18.6150 N.am 1 MQJ -0.1892
25
+ 13 N08 -2.9990 9.4410 -18.3220 N.am 1 MQJ -0.1448
26
+ 14 S07 -3.2160 7.9180 -19.2530 S.o2 1 MQJ 0.0870
27
+ 15 O17 -4.5920 7.5870 -19.6210 O.2 1 MQJ -0.1486
28
+ 16 O18 -2.4900 6.8440 -18.5480 O.2 1 MQJ -0.1486
29
+ 17 C06 -2.4270 8.0900 -20.8970 C.ar 1 MQJ 0.1106
30
+ 18 C01 -1.4040 7.1890 -21.2760 C.ar 1 MQJ -0.0273
31
+ 19 C02 -0.8650 7.4020 -22.5700 C.ar 1 MQJ -0.0160
32
+ 20 C23 0.1660 7.7050 -25.0980 C.ar 1 MQJ -0.0612
33
+ 21 C24 -0.8800 8.5860 -24.7100 C.ar 1 MQJ -0.0540
34
+ 22 C03 -1.3860 8.4220 -23.4020 C.ar 1 MQJ -0.0178
35
+ 23 C04 -2.4250 9.2900 -22.9770 C.ar 1 MQJ -0.0522
36
+ 24 C05 -2.9090 9.1110 -21.7050 C.ar 1 MQJ -0.0344
37
+ 25 H1 -6.9949 13.4498 -21.1683 H 1 MQJ 0.0616
38
+ 26 H2 -6.3780 12.3486 -16.2157 H 1 MQJ 0.0659
39
+ 27 H3 -7.7088 14.3012 -16.9815 H 1 MQJ 0.0595
40
+ 28 H4 -8.0209 14.8981 -19.3836 H 1 MQJ 0.0642
41
+ 29 H5 0.4237 5.6654 -22.3956 H 1 MQJ 0.0624
42
+ 30 H6 1.4923 6.0890 -24.6196 H 1 MQJ 0.0618
43
+ 31 H7 -3.7593 11.0897 -19.3762 H 1 MQJ 0.2114
44
+ 32 H8 -2.2706 9.5577 -17.6469 H 1 MQJ 0.1977
45
+ 33 H9 -1.0578 6.3944 -20.6250 H 1 MQJ 0.0643
46
+ 34 H10 0.5930 7.8206 -26.0876 H 1 MQJ 0.0618
47
+ 35 H11 -1.2682 9.3428 -25.3820 H 1 MQJ 0.0624
48
+ 36 H12 -2.8195 10.0612 -23.6287 H 1 MQJ 0.0624
49
+ 37 H13 -3.6774 9.7753 -21.3265 H 1 MQJ 0.0637
50
+ @<TRIPOS>BOND
51
+ 1 1 2 1
52
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53
+ 3 12 1 am
54
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55
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56
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57
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58
+ 8 4 10 1
59
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60
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61
+ 11 8 9 ar
62
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63
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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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89
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90
+ @<TRIPOS>SUBSTRUCTURE
91
+ 1 MQJ 1
92
+
6oin/6oin_ligand.sdf ADDED
@@ -0,0 +1,82 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6oin_ligand
2
+ -I-interpret-
3
+
4
+ 37 39 0 0 0 0 0 0 0 0999 V2000
5
+ -5.1130 10.6220 -17.8550 C 0 0 0 0 0
6
+ -5.8910 11.7560 -18.2650 C 0 0 0 0 0
7
+ -6.8680 13.2320 -20.1140 C 0 0 0 0 0
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+ -6.4900 12.5650 -17.2720 C 0 0 0 0 0
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+ -7.2420 13.6700 -17.7290 C 0 0 0 0 0
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+ -7.4370 14.0240 -19.1190 C 0 0 0 0 0
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+ 0.6690 6.7070 -24.2800 C 0 0 0 0 0
14
+ -5.6080 11.3750 -20.6940 F 0 0 0 0 0
15
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16
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17
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18
+ -3.2160 7.9180 -19.2530 S 0 0 0 0 0
19
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20
+ -2.4900 6.8440 -18.5480 O 0 0 0 0 0
21
+ -2.4270 8.0900 -20.8970 C 0 0 0 0 0
22
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23
+ -0.8650 7.4020 -22.5700 C 0 0 0 0 0
24
+ 0.1660 7.7050 -25.0980 C 0 0 0 0 0
25
+ -0.8800 8.5860 -24.7100 C 0 0 0 0 0
26
+ -1.3860 8.4220 -23.4020 C 0 0 0 0 0
27
+ -2.4250 9.2900 -22.9770 C 0 0 0 0 0
28
+ -2.9090 9.1110 -21.7050 C 0 0 0 0 0
29
+ -6.9956 13.4510 -21.1741 H 0 0 0 0 0
30
+ -6.3774 12.3474 -16.2099 H 0 0 0 0 0
31
+ -7.7114 14.3047 -16.9774 H 0 0 0 0 0
32
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33
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34
+ 1.4969 6.0856 -24.6214 H 0 0 0 0 0
35
+ -3.7557 11.1022 -19.3914 H 0 0 0 0 0
36
+ -2.2560 9.5600 -17.6334 H 0 0 0 0 0
37
+ -1.0559 6.3900 -20.6214 H 0 0 0 0 0
38
+ 0.5954 7.8212 -26.0931 H 0 0 0 0 0
39
+ -1.2704 9.3470 -25.3857 H 0 0 0 0 0
40
+ -2.8217 10.0654 -23.6323 H 0 0 0 0 0
41
+ -3.6817 9.7790 -21.3244 H 0 0 0 0 0
42
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43
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44
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45
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46
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47
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48
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49
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50
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51
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52
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53
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54
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55
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56
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57
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58
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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
+ 3 25 1 0 0 0
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
+ 18 33 1 0 0 0
77
+ 20 34 1 0 0 0
78
+ 21 35 1 0 0 0
79
+ 23 36 1 0 0 0
80
+ 24 37 1 0 0 0
81
+ M END
82
+ $$$$
6oin/6oin_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oin/6oin_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oin/6oin_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oin/6oin_rdkit_ligand.pdb ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6oin_ligand
2
+ HETATM 1 C1 UNL 1 -2.706 0.731 1.016 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -3.490 0.083 -0.042 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -3.876 -1.577 -1.691 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.067 -1.026 -0.712 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -4.715 0.646 -0.346 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -5.513 0.099 -1.316 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -5.099 -1.027 -2.005 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 4.618 -0.480 1.194 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 5.521 -1.247 0.491 1.00 0.00 C
11
+ HETATM 10 F1 UNL 1 -1.862 -1.621 -0.456 1.00 0.00 F
12
+ HETATM 11 O1 UNL 1 -3.141 1.811 1.521 1.00 0.00 O
13
+ HETATM 12 N1 UNL 1 -1.498 0.257 1.533 1.00 0.00 N
14
+ HETATM 13 N2 UNL 1 -0.828 0.972 2.558 1.00 0.00 N
15
+ HETATM 14 S1 UNL 1 0.229 2.081 1.733 1.00 0.00 S
16
+ HETATM 15 O2 UNL 1 1.043 2.869 2.706 1.00 0.00 O
17
+ HETATM 16 O3 UNL 1 -0.555 2.946 0.813 1.00 0.00 O
18
+ HETATM 17 C10 UNL 1 1.352 1.101 0.794 1.00 0.00 C
19
+ HETATM 18 C11 UNL 1 2.540 0.695 1.356 1.00 0.00 C
20
+ HETATM 19 C12 UNL 1 3.414 -0.078 0.601 1.00 0.00 C
21
+ HETATM 20 C13 UNL 1 5.198 -1.598 -0.802 1.00 0.00 C
22
+ HETATM 21 C14 UNL 1 4.030 -1.220 -1.408 1.00 0.00 C
23
+ HETATM 22 C15 UNL 1 3.127 -0.449 -0.696 1.00 0.00 C
24
+ HETATM 23 C16 UNL 1 1.934 -0.035 -1.245 1.00 0.00 C
25
+ HETATM 24 C17 UNL 1 1.068 0.729 -0.501 1.00 0.00 C
26
+ HETATM 25 H1 UNL 1 -3.523 -2.463 -2.216 1.00 0.00 H
27
+ HETATM 26 H2 UNL 1 -5.054 1.540 0.194 1.00 0.00 H
28
+ HETATM 27 H3 UNL 1 -6.468 0.522 -1.566 1.00 0.00 H
29
+ HETATM 28 H4 UNL 1 -5.721 -1.458 -2.765 1.00 0.00 H
30
+ HETATM 29 H5 UNL 1 4.806 -0.167 2.215 1.00 0.00 H
31
+ HETATM 30 H6 UNL 1 6.460 -1.556 0.967 1.00 0.00 H
32
+ HETATM 31 H7 UNL 1 -1.039 -0.607 1.217 1.00 0.00 H
33
+ HETATM 32 H8 UNL 1 -1.489 1.518 3.137 1.00 0.00 H
34
+ HETATM 33 H9 UNL 1 2.790 0.973 2.373 1.00 0.00 H
35
+ HETATM 34 H10 UNL 1 5.896 -2.195 -1.355 1.00 0.00 H
36
+ HETATM 35 H11 UNL 1 3.756 -1.482 -2.416 1.00 0.00 H
37
+ HETATM 36 H12 UNL 1 1.733 -0.339 -2.260 1.00 0.00 H
38
+ HETATM 37 H13 UNL 1 0.131 1.054 -0.933 1.00 0.00 H
39
+ CONECT 1 2 11 11 12
40
+ CONECT 2 4 5 5
41
+ CONECT 3 4 4 7 25
42
+ CONECT 4 10
43
+ CONECT 5 6 26
44
+ CONECT 6 7 7 27
45
+ CONECT 7 28
46
+ CONECT 8 9 9 19 29
47
+ CONECT 9 20 30
48
+ CONECT 12 13 31
49
+ CONECT 13 14 32
50
+ CONECT 14 15 15 16 16
51
+ CONECT 14 17
52
+ CONECT 17 18 24 24
53
+ CONECT 18 19 19 33
54
+ CONECT 19 22
55
+ CONECT 20 21 21 34
56
+ CONECT 21 22 35
57
+ CONECT 22 23 23
58
+ CONECT 23 24 36
59
+ CONECT 24 37
60
+ END
6oio/6oio_ligand.mol2 ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:44 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6oio_ligand
7
+ 41 43 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C10 5.1860 10.7850 17.8550 C.2 1 ML7 0.2232
14
+ 2 C11 6.0000 11.8630 18.1960 C.ar 1 ML7 0.0521
15
+ 3 C12 7.2620 13.8200 17.5460 C.ar 1 ML7 -0.0123
16
+ 4 C13 6.4580 12.7180 17.2150 C.ar 1 ML7 -0.0340
17
+ 5 C14 6.2020 12.1230 19.5910 C.ar 1 ML7 -0.0419
18
+ 6 C15 7.0240 13.2200 19.9350 C.ar 1 ML7 -0.0557
19
+ 7 C16 7.5760 14.0620 18.9300 C.ar 1 ML7 -0.0499
20
+ 8 C20 7.7490 14.7020 16.5400 C.ar 1 ML7 -0.0168
21
+ 9 C21 8.8020 16.5440 14.5500 C.ar 1 ML7 -0.0617
22
+ 10 C22 8.6470 15.1500 14.2570 C.ar 1 ML7 -0.0612
23
+ 11 C23 8.1460 14.2700 15.2690 C.ar 1 ML7 -0.0540
24
+ 12 C25 8.3750 16.9310 15.8320 C.ar 1 ML7 -0.0612
25
+ 13 C24 7.9330 16.0360 16.8380 C.ar 1 ML7 -0.0540
26
+ 14 O19 5.4200 10.0850 16.8960 O.2 1 ML7 -0.3829
27
+ 15 N09 4.1000 10.5810 18.6230 N.am 1 ML7 -0.1884
28
+ 16 N08 3.0830 9.4720 18.2430 N.am 1 ML7 -0.1447
29
+ 17 S07 3.2340 8.0140 19.2950 S.o2 1 ML7 0.0870
30
+ 18 O17 2.4190 6.9180 18.8180 O.2 1 ML7 -0.1486
31
+ 19 O18 4.6680 7.5900 19.6530 O.2 1 ML7 -0.1486
32
+ 20 C06 2.5830 8.4600 20.9640 C.ar 1 ML7 0.1101
33
+ 21 C01 3.2190 9.4630 21.7100 C.ar 1 ML7 -0.0350
34
+ 22 C02 2.7030 9.7000 23.0160 C.ar 1 ML7 -0.0599
35
+ 23 C03 1.5170 9.0470 23.3820 C.ar 1 ML7 -0.0616
36
+ 24 C04 0.8930 8.0890 22.5730 C.ar 1 ML7 -0.0599
37
+ 25 C05 1.4680 7.7670 21.3100 C.ar 1 ML7 -0.0350
38
+ 26 H1 6.1946 12.5372 16.1791 H 1 ML7 0.0677
39
+ 27 H2 5.7425 11.5028 20.3521 H 1 ML7 0.0668
40
+ 28 H3 7.2367 13.4225 20.9785 H 1 ML7 0.0629
41
+ 29 H4 8.2298 14.8818 19.2049 H 1 ML7 0.0658
42
+ 30 H5 9.2172 17.2470 13.8369 H 1 ML7 0.0617
43
+ 31 H6 8.9068 14.7651 13.2775 H 1 ML7 0.0618
44
+ 32 H7 8.0701 13.2134 15.0389 H 1 ML7 0.0623
45
+ 33 H8 8.3844 17.9890 16.0679 H 1 ML7 0.0618
46
+ 34 H9 7.7397 16.3995 17.8408 H 1 ML7 0.0623
47
+ 35 H10 3.9487 11.1425 19.4365 H 1 ML7 0.2116
48
+ 36 H11 2.4194 9.5560 17.4996 H 1 ML7 0.1977
49
+ 37 H12 4.0565 10.0263 21.3146 H 1 ML7 0.0637
50
+ 38 H13 3.2110 10.3643 23.7057 H 1 ML7 0.0618
51
+ 39 H14 1.0626 9.2950 24.3344 H 1 ML7 0.0618
52
+ 40 H15 -0.0156 7.5989 22.9036 H 1 ML7 0.0618
53
+ 41 H16 1.0394 7.0113 20.6618 H 1 ML7 0.0637
54
+ @<TRIPOS>BOND
55
+ 1 2 1 1
56
+ 2 1 14 2
57
+ 3 1 15 am
58
+ 4 4 2 ar
59
+ 5 2 5 ar
60
+ 6 3 4 ar
61
+ 7 3 7 ar
62
+ 8 8 3 1
63
+ 9 6 5 ar
64
+ 10 7 6 ar
65
+ 11 11 8 ar
66
+ 12 8 13 ar
67
+ 13 10 9 ar
68
+ 14 9 12 ar
69
+ 15 10 11 ar
70
+ 16 12 13 ar
71
+ 17 15 16 1
72
+ 18 16 17 am
73
+ 19 17 18 2
74
+ 20 17 19 2
75
+ 21 17 20 1
76
+ 22 20 21 ar
77
+ 23 20 25 ar
78
+ 24 21 22 ar
79
+ 25 22 23 ar
80
+ 26 23 24 ar
81
+ 27 24 25 ar
82
+ 28 4 26 1
83
+ 29 5 27 1
84
+ 30 6 28 1
85
+ 31 7 29 1
86
+ 32 9 30 1
87
+ 33 10 31 1
88
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89
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90
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91
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92
+ 38 16 36 1
93
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94
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95
+ 41 23 39 1
96
+ 42 24 40 1
97
+ 43 25 41 1
98
+ @<TRIPOS>SUBSTRUCTURE
99
+ 1 ML7 1
100
+
6oio/6oio_ligand.sdf ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6oio_ligand
2
+ -I-interpret-
3
+
4
+ 41 43 0 0 0 0 0 0 0 0999 V2000
5
+ 5.1860 10.7850 17.8550 C 0 0 0 0 0
6
+ 6.0000 11.8630 18.1960 C 0 0 0 0 0
7
+ 7.2620 13.8200 17.5460 C 0 0 0 0 0
8
+ 6.4580 12.7180 17.2150 C 0 0 0 0 0
9
+ 6.2020 12.1230 19.5910 C 0 0 0 0 0
10
+ 7.0240 13.2200 19.9350 C 0 0 0 0 0
11
+ 7.5760 14.0620 18.9300 C 0 0 0 0 0
12
+ 7.7490 14.7020 16.5400 C 0 0 0 0 0
13
+ 8.8020 16.5440 14.5500 C 0 0 0 0 0
14
+ 8.6470 15.1500 14.2570 C 0 0 0 0 0
15
+ 8.1460 14.2700 15.2690 C 0 0 0 0 0
16
+ 8.3750 16.9310 15.8320 C 0 0 0 0 0
17
+ 7.9330 16.0360 16.8380 C 0 0 0 0 0
18
+ 5.4200 10.0850 16.8960 O 0 0 0 0 0
19
+ 4.1000 10.5810 18.6230 N 0 0 0 0 0
20
+ 3.0830 9.4720 18.2430 N 0 0 0 0 0
21
+ 3.2340 8.0140 19.2950 S 0 0 0 0 0
22
+ 2.4190 6.9180 18.8180 O 0 0 0 0 0
23
+ 4.6680 7.5900 19.6530 O 0 0 0 0 0
24
+ 2.5830 8.4600 20.9640 C 0 0 0 0 0
25
+ 3.2190 9.4630 21.7100 C 0 0 0 0 0
26
+ 2.7030 9.7000 23.0160 C 0 0 0 0 0
27
+ 1.5170 9.0470 23.3820 C 0 0 0 0 0
28
+ 0.8930 8.0890 22.5730 C 0 0 0 0 0
29
+ 1.4680 7.7670 21.3100 C 0 0 0 0 0
30
+ 6.1931 12.5362 16.1734 H 0 0 0 0 0
31
+ 5.7399 11.4993 20.3563 H 0 0 0 0 0
32
+ 7.2378 13.4236 20.9842 H 0 0 0 0 0
33
+ 8.2334 14.8863 19.2064 H 0 0 0 0 0
34
+ 9.2195 17.2509 13.8329 H 0 0 0 0 0
35
+ 8.9083 14.7629 13.2721 H 0 0 0 0 0
36
+ 8.0696 13.2076 15.0377 H 0 0 0 0 0
37
+ 8.3845 17.9948 16.0692 H 0 0 0 0 0
38
+ 7.7386 16.4016 17.8463 H 0 0 0 0 0
39
+ 3.9456 11.1538 19.4528 H 0 0 0 0 0
40
+ 2.4062 9.5576 17.4847 H 0 0 0 0 0
41
+ 4.0611 10.0294 21.3124 H 0 0 0 0 0
42
+ 3.2138 10.3680 23.7095 H 0 0 0 0 0
43
+ 1.0601 9.2964 24.3397 H 0 0 0 0 0
44
+ -0.0207 7.5962 22.9054 H 0 0 0 0 0
45
+ 1.0370 7.0071 20.6582 H 0 0 0 0 0
46
+ 2 1 1 0 0 0
47
+ 1 14 2 0 0 0
48
+ 1 15 1 0 0 0
49
+ 4 2 4 0 0 0
50
+ 2 5 4 0 0 0
51
+ 3 4 4 0 0 0
52
+ 3 7 4 0 0 0
53
+ 8 3 1 0 0 0
54
+ 6 5 4 0 0 0
55
+ 7 6 4 0 0 0
56
+ 11 8 4 0 0 0
57
+ 8 13 4 0 0 0
58
+ 10 9 4 0 0 0
59
+ 9 12 4 0 0 0
60
+ 10 11 4 0 0 0
61
+ 12 13 4 0 0 0
62
+ 15 16 1 0 0 0
63
+ 16 17 1 0 0 0
64
+ 17 18 2 0 0 0
65
+ 17 19 2 0 0 0
66
+ 17 20 1 0 0 0
67
+ 20 21 4 0 0 0
68
+ 20 25 4 0 0 0
69
+ 21 22 4 0 0 0
70
+ 22 23 4 0 0 0
71
+ 23 24 4 0 0 0
72
+ 24 25 4 0 0 0
73
+ 4 26 1 0 0 0
74
+ 5 27 1 0 0 0
75
+ 6 28 1 0 0 0
76
+ 7 29 1 0 0 0
77
+ 9 30 1 0 0 0
78
+ 10 31 1 0 0 0
79
+ 11 32 1 0 0 0
80
+ 12 33 1 0 0 0
81
+ 13 34 1 0 0 0
82
+ 15 35 1 0 0 0
83
+ 16 36 1 0 0 0
84
+ 21 37 1 0 0 0
85
+ 22 38 1 0 0 0
86
+ 23 39 1 0 0 0
87
+ 24 40 1 0 0 0
88
+ 25 41 1 0 0 0
89
+ M END
90
+ $$$$
6oio/6oio_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oio/6oio_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oio/6oio_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oio/6oio_rdkit_ligand.pdb ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6oio_ligand
2
+ HETATM 1 C1 UNL 1 -0.814 -0.861 0.857 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 0.426 -0.151 1.115 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 2.712 0.430 0.585 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 1.530 -0.266 0.313 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 0.503 0.674 2.208 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 1.644 1.385 2.525 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 2.732 1.245 1.697 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 3.877 0.296 -0.278 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 6.155 0.130 -1.926 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 5.316 -0.945 -1.776 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 4.185 -0.862 -0.958 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 5.855 1.285 -1.252 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 4.739 1.360 -0.448 1.00 0.00 C
15
+ HETATM 14 O1 UNL 1 -1.782 -0.697 1.640 1.00 0.00 O
16
+ HETATM 15 N1 UNL 1 -1.035 -1.741 -0.217 1.00 0.00 N
17
+ HETATM 16 N2 UNL 1 -2.111 -2.448 -0.586 1.00 0.00 N
18
+ HETATM 17 S1 UNL 1 -3.650 -2.191 -0.022 1.00 0.00 S
19
+ HETATM 18 O2 UNL 1 -4.600 -3.177 -0.698 1.00 0.00 O
20
+ HETATM 19 O3 UNL 1 -3.820 -2.443 1.459 1.00 0.00 O
21
+ HETATM 20 C14 UNL 1 -4.241 -0.607 -0.453 1.00 0.00 C
22
+ HETATM 21 C15 UNL 1 -4.566 -0.349 -1.792 1.00 0.00 C
23
+ HETATM 22 C16 UNL 1 -5.070 0.864 -2.208 1.00 0.00 C
24
+ HETATM 23 C17 UNL 1 -5.276 1.880 -1.318 1.00 0.00 C
25
+ HETATM 24 C18 UNL 1 -4.963 1.649 0.012 1.00 0.00 C
26
+ HETATM 25 C19 UNL 1 -4.459 0.427 0.411 1.00 0.00 C
27
+ HETATM 26 H1 UNL 1 1.564 -0.888 -0.563 1.00 0.00 H
28
+ HETATM 27 H2 UNL 1 -0.358 0.778 2.852 1.00 0.00 H
29
+ HETATM 28 H3 UNL 1 1.710 2.036 3.385 1.00 0.00 H
30
+ HETATM 29 H4 UNL 1 3.632 1.801 1.939 1.00 0.00 H
31
+ HETATM 30 H5 UNL 1 7.044 0.092 -2.558 1.00 0.00 H
32
+ HETATM 31 H6 UNL 1 5.534 -1.870 -2.300 1.00 0.00 H
33
+ HETATM 32 H7 UNL 1 3.518 -1.697 -0.832 1.00 0.00 H
34
+ HETATM 33 H8 UNL 1 6.507 2.134 -1.363 1.00 0.00 H
35
+ HETATM 34 H9 UNL 1 4.489 2.274 0.095 1.00 0.00 H
36
+ HETATM 35 H10 UNL 1 -0.161 -1.852 -0.850 1.00 0.00 H
37
+ HETATM 36 H11 UNL 1 -1.956 -3.260 -1.207 1.00 0.00 H
38
+ HETATM 37 H12 UNL 1 -4.433 -1.100 -2.564 1.00 0.00 H
39
+ HETATM 38 H13 UNL 1 -5.321 1.058 -3.249 1.00 0.00 H
40
+ HETATM 39 H14 UNL 1 -5.674 2.833 -1.655 1.00 0.00 H
41
+ HETATM 40 H15 UNL 1 -5.130 2.458 0.708 1.00 0.00 H
42
+ HETATM 41 H16 UNL 1 -4.251 0.319 1.464 1.00 0.00 H
43
+ CONECT 1 2 14 14 15
44
+ CONECT 2 4 4 5
45
+ CONECT 3 4 7 7 8
46
+ CONECT 4 26
47
+ CONECT 5 6 6 27
48
+ CONECT 6 7 28
49
+ CONECT 7 29
50
+ CONECT 8 11 11 13
51
+ CONECT 9 10 10 12 30
52
+ CONECT 10 11 31
53
+ CONECT 11 32
54
+ CONECT 12 13 13 33
55
+ CONECT 13 34
56
+ CONECT 15 16 35
57
+ CONECT 16 17 36
58
+ CONECT 17 18 18 19 19
59
+ CONECT 17 20
60
+ CONECT 20 21 21 25
61
+ CONECT 21 22 37
62
+ CONECT 22 23 23 38
63
+ CONECT 23 24 39
64
+ CONECT 24 25 25 40
65
+ CONECT 25 41
66
+ END
6oip/6oip_ligand.mol2 ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:44 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6oip_ligand
7
+ 40 42 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C16 2.8920 8.8510 21.1570 C.ar 1 MLS 0.1106
14
+ 2 C17 1.8670 7.9760 21.5080 C.ar 1 MLS -0.0273
15
+ 3 C18 1.2480 8.0720 22.7900 C.ar 1 MLS -0.0160
16
+ 4 C19 1.6760 9.0200 23.6750 C.ar 1 MLS -0.0178
17
+ 5 C20 1.0810 9.1230 24.9740 C.ar 1 MLS -0.0540
18
+ 6 C21 0.0450 8.2570 25.3210 C.ar 1 MLS -0.0612
19
+ 7 C22 -0.4050 7.2940 24.4070 C.ar 1 MLS -0.0612
20
+ 8 C01 7.3420 14.3790 21.5490 C.3 1 MLS -0.0294
21
+ 9 C02 7.1290 14.0480 20.1110 C.ar 1 MLS -0.0064
22
+ 10 C03 6.3770 12.9390 19.8020 C.ar 1 MLS 0.1538
23
+ 11 F04 5.8580 12.2300 20.8030 F 1 MLS -0.1830
24
+ 12 C05 6.1700 12.5880 18.4730 C.ar 1 MLS 0.0782
25
+ 13 C06 6.7190 13.3570 17.4600 C.ar 1 MLS -0.0505
26
+ 14 C07 7.4780 14.4740 17.7750 C.ar 1 MLS -0.0669
27
+ 15 C08 7.6970 14.8120 19.1050 C.ar 1 MLS -0.0579
28
+ 16 C09 5.3230 11.4190 18.1050 C.2 1 MLS 0.2207
29
+ 17 O10 5.5650 10.7950 17.0860 O.2 1 MLS -0.3854
30
+ 18 N11 4.2150 11.0930 18.9580 N.am 1 MLS -0.1892
31
+ 19 N12 3.3580 10.0780 18.6930 N.am 1 MLS -0.1448
32
+ 20 S13 3.6580 8.7370 19.5730 S.o2 1 MLS 0.0870
33
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