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Add batch 15

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  1. 11gs/11gs_ligand.mol2 +148 -0
  2. 11gs/11gs_ligand.sdf +144 -0
  3. 11gs/11gs_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 11gs/11gs_protein_processed_fix.pdb +0 -0
  5. 1b2m/1b2m_ligand.mol2 +90 -0
  6. 1b2m/1b2m_ligand.sdf +80 -0
  7. 1b2m/1b2m_protein_esmfold_aligned_tr_fix.pdb +788 -0
  8. 1b2m/1b2m_protein_processed_fix.pdb +0 -0
  9. 1ciz/1ciz_ligand.mol2 +148 -0
  10. 1ciz/1ciz_ligand.sdf +138 -0
  11. 1ciz/1ciz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1ciz/1ciz_protein_processed_fix.pdb +0 -0
  13. 1eoc/1eoc_ligand.mol2 +48 -0
  14. 1eoc/1eoc_ligand.sdf +38 -0
  15. 1eoc/1eoc_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1eoc/1eoc_protein_processed_fix.pdb +0 -0
  17. 1f4y/1f4y_ligand.mol2 +171 -0
  18. 1f4y/1f4y_ligand.sdf +161 -0
  19. 1f4y/1f4y_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1f4y/1f4y_protein_processed_fix.pdb +0 -0
  21. 1fh9/1fh9_ligand.mol2 +93 -0
  22. 1fh9/1fh9_ligand.sdf +83 -0
  23. 1fh9/1fh9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1fh9/1fh9_protein_processed_fix.pdb +0 -0
  25. 1inf/1inf_ligand.mol2 +74 -0
  26. 1inf/1inf_ligand.sdf +64 -0
  27. 1inf/1inf_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1inf/1inf_protein_processed_fix.pdb +0 -0
  29. 1k21/1k21_ligand.mol2 +157 -0
  30. 1k21/1k21_ligand.sdf +147 -0
  31. 1k21/1k21_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1k21/1k21_protein_processed_fix.pdb +0 -0
  33. 1nxy/1nxy_ligand.mol2 +87 -0
  34. 1nxy/1nxy_ligand.sdf +79 -0
  35. 1nxy/1nxy_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1nxy/1nxy_protein_processed_fix.pdb +0 -0
  37. 1pk0/1pk0_ligand.mol2 +89 -0
  38. 1pk0/1pk0_ligand.sdf +87 -0
  39. 1pk0/1pk0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1pk0/1pk0_protein_processed_fix.pdb +0 -0
  41. 1tlo/1tlo_ligand.mol2 +123 -0
  42. 1tlo/1tlo_ligand.sdf +113 -0
  43. 1tlo/1tlo_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1tlo/1tlo_protein_processed_fix.pdb +0 -0
  45. 1utz/1utz_ligand.mol2 +119 -0
  46. 1utz/1utz_ligand.sdf +111 -0
  47. 1utz/1utz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 1utz/1utz_protein_processed_fix.pdb +0 -0
  49. 1uvt/1uvt_ligand.mol2 +114 -0
  50. 1uvt/1uvt_ligand.sdf +104 -0
11gs/11gs_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 11gs_ligand
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+ SMALL
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+ 5 O12 16.3130 8.6420 23.3670 O.co2 1 GSH -0.5643
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+ 38 CL1 7.8760 1.1450 28.9840 Cl 1 EAA -0.0767
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+ 39 CL2 9.5230 2.1350 26.6450 Cl 1 EAA -0.0664
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+ 41 H2 14.6216 10.1976 22.4354 H 1 GSH 0.2010
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+ 42 H3 15.5992 11.2545 23.2333 H 1 GSH 0.2010
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+ 43 H4 14.7284 10.5851 25.3582 H 1 GSH 0.1026
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+ 44 H5 13.2699 8.4196 23.7972 H 1 GSH 0.0363
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+ 45 H6 12.4849 9.9654 24.2674 H 1 GSH 0.0363
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+ 46 H7 13.0051 9.4725 26.6467 H 1 GSH 0.0505
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+ 47 H8 13.7076 7.8972 26.1452 H 1 GSH 0.0505
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+ 48 H9 11.8946 7.6247 27.9316 H 1 GSH 0.1883
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+ 49 H10 9.2861 7.0690 26.5794 H 1 GSH 0.0808
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+ 50 H11 9.2481 4.8387 27.3750 H 1 GSH 0.0424
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+ 51 H12 10.5479 5.1456 28.5763 H 1 GSH 0.0424
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+ 52 H13 7.5156 6.9020 28.0812 H 1 GSH 0.1873
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+ 53 H14 8.0859 7.5612 30.8934 H 1 GSH 0.0689
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+ 54 H15 6.5111 7.0350 30.2080 H 1 GSH 0.0689
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+ 65 H26 4.2260 0.5740 28.1519 H 1 GSH 0.0788
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+ 66 H27 3.0781 1.7438 28.8871 H 1 GSH 0.0788
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+ @<TRIPOS>BOND
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+ 1 GSH 1
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+
11gs/11gs_ligand.sdf ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ $$$$
11gs/11gs_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
11gs/11gs_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1b2m/1b2m_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
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+
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1b2m/1b2m_ligand.sdf ADDED
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1b2m/1b2m_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,788 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N ALA A 1 14.687 -1.082 1.082 1.00 0.00 N
3
+ ATOM 2 CA ALA A 1 14.215 -0.925 2.456 1.00 0.00 C
4
+ ATOM 3 C ALA A 1 13.375 0.341 2.607 1.00 0.00 C
5
+ ATOM 4 CB ALA A 1 15.395 -0.894 3.423 1.00 0.00 C
6
+ ATOM 5 O ALA A 1 13.650 1.356 1.963 1.00 0.00 O
7
+ ATOM 6 N CYS A 2 12.226 0.104 3.287 1.00 0.00 N
8
+ ATOM 7 CA CYS A 2 11.318 1.208 3.582 1.00 0.00 C
9
+ ATOM 8 C CYS A 2 11.512 1.708 5.007 1.00 0.00 C
10
+ ATOM 9 CB CYS A 2 9.866 0.776 3.376 1.00 0.00 C
11
+ ATOM 10 O CYS A 2 11.004 1.108 5.956 1.00 0.00 O
12
+ ATOM 11 SG CYS A 2 8.676 2.127 3.535 1.00 0.00 S
13
+ ATOM 12 N ASP A 3 12.332 2.724 5.096 1.00 0.00 N
14
+ ATOM 13 CA ASP A 3 12.608 3.259 6.426 1.00 0.00 C
15
+ ATOM 14 C ASP A 3 11.649 4.397 6.768 1.00 0.00 C
16
+ ATOM 15 CB ASP A 3 14.056 3.746 6.517 1.00 0.00 C
17
+ ATOM 16 O ASP A 3 11.348 4.630 7.941 1.00 0.00 O
18
+ ATOM 17 CG ASP A 3 15.067 2.616 6.432 1.00 0.00 C
19
+ ATOM 18 OD1 ASP A 3 14.850 1.554 7.054 1.00 0.00 O
20
+ ATOM 19 OD2 ASP A 3 16.092 2.790 5.738 1.00 0.00 O
21
+ ATOM 20 N TYR A 4 11.179 5.164 5.748 1.00 0.00 N
22
+ ATOM 21 CA TYR A 4 10.249 6.278 5.887 1.00 0.00 C
23
+ ATOM 22 C TYR A 4 9.062 6.120 4.943 1.00 0.00 C
24
+ ATOM 23 CB TYR A 4 10.957 7.609 5.615 1.00 0.00 C
25
+ ATOM 24 O TYR A 4 9.239 5.993 3.729 1.00 0.00 O
26
+ ATOM 25 CG TYR A 4 12.113 7.882 6.545 1.00 0.00 C
27
+ ATOM 26 CD1 TYR A 4 11.927 8.595 7.727 1.00 0.00 C
28
+ ATOM 27 CD2 TYR A 4 13.394 7.429 6.245 1.00 0.00 C
29
+ ATOM 28 CE1 TYR A 4 12.990 8.852 8.588 1.00 0.00 C
30
+ ATOM 29 CE2 TYR A 4 14.463 7.680 7.097 1.00 0.00 C
31
+ ATOM 30 OH TYR A 4 15.308 8.640 9.113 1.00 0.00 O
32
+ ATOM 31 CZ TYR A 4 14.252 8.390 8.265 1.00 0.00 C
33
+ ATOM 32 N THR A 5 7.934 6.101 5.461 1.00 0.00 N
34
+ ATOM 33 CA THR A 5 6.718 6.025 4.659 1.00 0.00 C
35
+ ATOM 34 C THR A 5 6.005 7.374 4.627 1.00 0.00 C
36
+ ATOM 35 CB THR A 5 5.758 4.949 5.200 1.00 0.00 C
37
+ ATOM 36 O THR A 5 5.576 7.881 5.666 1.00 0.00 O
38
+ ATOM 37 CG2 THR A 5 4.531 4.806 4.306 1.00 0.00 C
39
+ ATOM 38 OG1 THR A 5 6.444 3.691 5.256 1.00 0.00 O
40
+ ATOM 39 N CYS A 6 5.929 7.982 3.555 1.00 0.00 N
41
+ ATOM 40 CA CYS A 6 5.233 9.233 3.278 1.00 0.00 C
42
+ ATOM 41 C CYS A 6 4.028 9.000 2.374 1.00 0.00 C
43
+ ATOM 42 CB CYS A 6 6.181 10.241 2.629 1.00 0.00 C
44
+ ATOM 43 O CYS A 6 4.155 9.007 1.150 1.00 0.00 O
45
+ ATOM 44 SG CYS A 6 7.674 10.563 3.595 1.00 0.00 S
46
+ ATOM 45 N GLY A 7 2.820 8.909 2.960 1.00 0.00 N
47
+ ATOM 46 CA GLY A 7 1.716 8.446 2.133 1.00 0.00 C
48
+ ATOM 47 C GLY A 7 1.996 7.118 1.455 1.00 0.00 C
49
+ ATOM 48 O GLY A 7 2.262 6.118 2.124 1.00 0.00 O
50
+ ATOM 49 N SER A 8 2.001 7.046 0.128 1.00 0.00 N
51
+ ATOM 50 CA SER A 8 2.255 5.820 -0.623 1.00 0.00 C
52
+ ATOM 51 C SER A 8 3.729 5.693 -0.992 1.00 0.00 C
53
+ ATOM 52 CB SER A 8 1.399 5.780 -1.891 1.00 0.00 C
54
+ ATOM 53 O SER A 8 4.158 4.662 -1.516 1.00 0.00 O
55
+ ATOM 54 OG SER A 8 1.655 6.909 -2.706 1.00 0.00 O
56
+ ATOM 55 N ASN A 9 4.509 6.725 -0.713 1.00 0.00 N
57
+ ATOM 56 CA ASN A 9 5.934 6.684 -1.022 1.00 0.00 C
58
+ ATOM 57 C ASN A 9 6.735 6.048 0.112 1.00 0.00 C
59
+ ATOM 58 CB ASN A 9 6.459 8.090 -1.319 1.00 0.00 C
60
+ ATOM 59 O ASN A 9 6.367 6.169 1.281 1.00 0.00 O
61
+ ATOM 60 CG ASN A 9 5.815 8.707 -2.544 1.00 0.00 C
62
+ ATOM 61 ND2 ASN A 9 5.594 10.016 -2.502 1.00 0.00 N
63
+ ATOM 62 OD1 ASN A 9 5.518 8.014 -3.521 1.00 0.00 O
64
+ ATOM 63 N CYS A 10 7.753 5.378 -0.255 1.00 0.00 N
65
+ ATOM 64 CA CYS A 10 8.682 4.763 0.687 1.00 0.00 C
66
+ ATOM 65 C CYS A 10 10.122 5.127 0.349 1.00 0.00 C
67
+ ATOM 66 CB CYS A 10 8.517 3.243 0.685 1.00 0.00 C
68
+ ATOM 67 O CYS A 10 10.534 5.039 -0.810 1.00 0.00 O
69
+ ATOM 68 SG CYS A 10 9.690 2.384 1.758 1.00 0.00 S
70
+ ATOM 69 N TYR A 11 10.780 5.510 1.391 1.00 0.00 N
71
+ ATOM 70 CA TYR A 11 12.168 5.907 1.180 1.00 0.00 C
72
+ ATOM 71 C TYR A 11 13.106 5.117 2.087 1.00 0.00 C
73
+ ATOM 72 CB TYR A 11 12.344 7.408 1.429 1.00 0.00 C
74
+ ATOM 73 O TYR A 11 12.784 4.862 3.250 1.00 0.00 O
75
+ ATOM 74 CG TYR A 11 11.486 8.274 0.538 1.00 0.00 C
76
+ ATOM 75 CD1 TYR A 11 11.801 8.450 -0.807 1.00 0.00 C
77
+ ATOM 76 CD2 TYR A 11 10.361 8.920 1.040 1.00 0.00 C
78
+ ATOM 77 CE1 TYR A 11 11.015 9.249 -1.631 1.00 0.00 C
79
+ ATOM 78 CE2 TYR A 11 9.569 9.722 0.225 1.00 0.00 C
80
+ ATOM 79 OH TYR A 11 9.122 10.672 -1.918 1.00 0.00 O
81
+ ATOM 80 CZ TYR A 11 9.903 9.880 -1.107 1.00 0.00 C
82
+ ATOM 81 N SER A 12 14.213 4.751 1.570 1.00 0.00 N
83
+ ATOM 82 CA SER A 12 15.287 4.180 2.377 1.00 0.00 C
84
+ ATOM 83 C SER A 12 16.084 5.271 3.086 1.00 0.00 C
85
+ ATOM 84 CB SER A 12 16.222 3.338 1.508 1.00 0.00 C
86
+ ATOM 85 O SER A 12 16.029 6.439 2.697 1.00 0.00 O
87
+ ATOM 86 OG SER A 12 16.947 4.157 0.607 1.00 0.00 O
88
+ ATOM 87 N SER A 13 16.816 4.877 4.075 1.00 0.00 N
89
+ ATOM 88 CA SER A 13 17.711 5.818 4.742 1.00 0.00 C
90
+ ATOM 89 C SER A 13 18.729 6.401 3.766 1.00 0.00 C
91
+ ATOM 90 CB SER A 13 18.438 5.136 5.902 1.00 0.00 C
92
+ ATOM 91 O SER A 13 19.133 7.557 3.900 1.00 0.00 O
93
+ ATOM 92 OG SER A 13 17.516 4.700 6.886 1.00 0.00 O
94
+ ATOM 93 N SER A 14 19.124 5.620 2.837 1.00 0.00 N
95
+ ATOM 94 CA SER A 14 20.070 6.116 1.843 1.00 0.00 C
96
+ ATOM 95 C SER A 14 19.431 7.172 0.949 1.00 0.00 C
97
+ ATOM 96 CB SER A 14 20.601 4.964 0.987 1.00 0.00 C
98
+ ATOM 97 O SER A 14 20.082 8.146 0.565 1.00 0.00 O
99
+ ATOM 98 OG SER A 14 19.557 4.380 0.227 1.00 0.00 O
100
+ ATOM 99 N ASP A 15 18.144 6.953 0.526 1.00 0.00 N
101
+ ATOM 100 CA ASP A 15 17.432 7.983 -0.223 1.00 0.00 C
102
+ ATOM 101 C ASP A 15 17.385 9.295 0.556 1.00 0.00 C
103
+ ATOM 102 CB ASP A 15 16.012 7.518 -0.557 1.00 0.00 C
104
+ ATOM 103 O ASP A 15 17.628 10.366 -0.006 1.00 0.00 O
105
+ ATOM 104 CG ASP A 15 15.982 6.374 -1.555 1.00 0.00 C
106
+ ATOM 105 OD1 ASP A 15 16.954 6.207 -2.322 1.00 0.00 O
107
+ ATOM 106 OD2 ASP A 15 14.975 5.634 -1.576 1.00 0.00 O
108
+ ATOM 107 N VAL A 16 17.119 9.230 1.822 1.00 0.00 N
109
+ ATOM 108 CA VAL A 16 16.994 10.398 2.687 1.00 0.00 C
110
+ ATOM 109 C VAL A 16 18.352 11.079 2.835 1.00 0.00 C
111
+ ATOM 110 CB VAL A 16 16.433 10.020 4.076 1.00 0.00 C
112
+ ATOM 111 O VAL A 16 18.458 12.302 2.712 1.00 0.00 O
113
+ ATOM 112 CG1 VAL A 16 16.558 11.192 5.048 1.00 0.00 C
114
+ ATOM 113 CG2 VAL A 16 14.977 9.572 3.959 1.00 0.00 C
115
+ ATOM 114 N SER A 17 19.400 10.322 2.973 1.00 0.00 N
116
+ ATOM 115 CA SER A 17 20.736 10.891 3.127 1.00 0.00 C
117
+ ATOM 116 C SER A 17 21.190 11.587 1.848 1.00 0.00 C
118
+ ATOM 117 CB SER A 17 21.741 9.805 3.512 1.00 0.00 C
119
+ ATOM 118 O SER A 17 21.846 12.630 1.903 1.00 0.00 O
120
+ ATOM 119 OG SER A 17 21.447 9.280 4.796 1.00 0.00 O
121
+ ATOM 120 N THR A 18 20.849 10.981 0.712 1.00 0.00 N
122
+ ATOM 121 CA THR A 18 21.206 11.581 -0.569 1.00 0.00 C
123
+ ATOM 122 C THR A 18 20.517 12.932 -0.744 1.00 0.00 C
124
+ ATOM 123 CB THR A 18 20.834 10.657 -1.743 1.00 0.00 C
125
+ ATOM 124 O THR A 18 21.153 13.914 -1.133 1.00 0.00 O
126
+ ATOM 125 CG2 THR A 18 21.109 11.332 -3.083 1.00 0.00 C
127
+ ATOM 126 OG1 THR A 18 21.608 9.454 -1.659 1.00 0.00 O
128
+ ATOM 127 N ALA A 19 19.243 12.950 -0.511 1.00 0.00 N
129
+ ATOM 128 CA ALA A 19 18.508 14.209 -0.596 1.00 0.00 C
130
+ ATOM 129 C ALA A 19 19.045 15.227 0.404 1.00 0.00 C
131
+ ATOM 130 CB ALA A 19 17.018 13.971 -0.360 1.00 0.00 C
132
+ ATOM 131 O ALA A 19 19.290 16.384 0.052 1.00 0.00 O
133
+ ATOM 132 N GLN A 20 19.301 14.788 1.649 1.00 0.00 N
134
+ ATOM 133 CA GLN A 20 19.829 15.674 2.680 1.00 0.00 C
135
+ ATOM 134 C GLN A 20 21.156 16.294 2.247 1.00 0.00 C
136
+ ATOM 135 CB GLN A 20 20.009 14.918 3.997 1.00 0.00 C
137
+ ATOM 136 O GLN A 20 21.355 17.502 2.384 1.00 0.00 O
138
+ ATOM 137 CG GLN A 20 20.497 15.790 5.146 1.00 0.00 C
139
+ ATOM 138 CD GLN A 20 20.868 14.986 6.378 1.00 0.00 C
140
+ ATOM 139 NE2 GLN A 20 21.509 15.638 7.341 1.00 0.00 N
141
+ ATOM 140 OE1 GLN A 20 20.581 13.788 6.463 1.00 0.00 O
142
+ ATOM 141 N ALA A 21 22.006 15.478 1.744 1.00 0.00 N
143
+ ATOM 142 CA ALA A 21 23.322 15.952 1.323 1.00 0.00 C
144
+ ATOM 143 C ALA A 21 23.202 16.994 0.214 1.00 0.00 C
145
+ ATOM 144 CB ALA A 21 24.186 14.781 0.859 1.00 0.00 C
146
+ ATOM 145 O ALA A 21 23.920 17.996 0.216 1.00 0.00 O
147
+ ATOM 146 N ALA A 22 22.307 16.785 -0.766 1.00 0.00 N
148
+ ATOM 147 CA ALA A 22 22.107 17.728 -1.863 1.00 0.00 C
149
+ ATOM 148 C ALA A 22 21.616 19.077 -1.345 1.00 0.00 C
150
+ ATOM 149 CB ALA A 22 21.120 17.160 -2.879 1.00 0.00 C
151
+ ATOM 150 O ALA A 22 22.136 20.125 -1.732 1.00 0.00 O
152
+ ATOM 151 N GLY A 23 20.580 19.026 -0.472 1.00 0.00 N
153
+ ATOM 152 CA GLY A 23 20.067 20.262 0.100 1.00 0.00 C
154
+ ATOM 153 C GLY A 23 21.090 20.997 0.946 1.00 0.00 C
155
+ ATOM 154 O GLY A 23 21.221 22.219 0.848 1.00 0.00 O
156
+ ATOM 155 N TYR A 24 21.834 20.244 1.750 1.00 0.00 N
157
+ ATOM 156 CA TYR A 24 22.823 20.865 2.624 1.00 0.00 C
158
+ ATOM 157 C TYR A 24 23.941 21.508 1.812 1.00 0.00 C
159
+ ATOM 158 CB TYR A 24 23.408 19.832 3.592 1.00 0.00 C
160
+ ATOM 159 O TYR A 24 24.454 22.567 2.182 1.00 0.00 O
161
+ ATOM 160 CG TYR A 24 24.442 20.401 4.534 1.00 0.00 C
162
+ ATOM 161 CD1 TYR A 24 24.072 21.254 5.572 1.00 0.00 C
163
+ ATOM 162 CD2 TYR A 24 25.788 20.089 4.386 1.00 0.00 C
164
+ ATOM 163 CE1 TYR A 24 25.022 21.782 6.441 1.00 0.00 C
165
+ ATOM 164 CE2 TYR A 24 26.747 20.612 5.250 1.00 0.00 C
166
+ ATOM 165 OH TYR A 24 27.298 21.975 7.129 1.00 0.00 O
167
+ ATOM 166 CZ TYR A 24 26.354 21.456 6.272 1.00 0.00 C
168
+ ATOM 167 N GLN A 25 24.374 20.829 0.694 1.00 0.00 N
169
+ ATOM 168 CA GLN A 25 25.413 21.408 -0.151 1.00 0.00 C
170
+ ATOM 169 C GLN A 25 24.993 22.776 -0.680 1.00 0.00 C
171
+ ATOM 170 CB GLN A 25 25.743 20.472 -1.315 1.00 0.00 C
172
+ ATOM 171 O GLN A 25 25.776 23.727 -0.649 1.00 0.00 O
173
+ ATOM 172 CG GLN A 25 26.878 20.967 -2.200 1.00 0.00 C
174
+ ATOM 173 CD GLN A 25 28.199 21.070 -1.459 1.00 0.00 C
175
+ ATOM 174 NE2 GLN A 25 28.779 22.264 -1.445 1.00 0.00 N
176
+ ATOM 175 OE1 GLN A 25 28.691 20.083 -0.903 1.00 0.00 O
177
+ ATOM 176 N LEU A 26 23.770 22.888 -1.161 1.00 0.00 N
178
+ ATOM 177 CA LEU A 26 23.296 24.176 -1.656 1.00 0.00 C
179
+ ATOM 178 C LEU A 26 23.222 25.198 -0.527 1.00 0.00 C
180
+ ATOM 179 CB LEU A 26 21.922 24.024 -2.314 1.00 0.00 C
181
+ ATOM 180 O LEU A 26 23.531 26.375 -0.728 1.00 0.00 O
182
+ ATOM 181 CG LEU A 26 21.905 23.419 -3.718 1.00 0.00 C
183
+ ATOM 182 CD1 LEU A 26 20.471 23.168 -4.170 1.00 0.00 C
184
+ ATOM 183 CD2 LEU A 26 22.630 24.331 -4.702 1.00 0.00 C
185
+ ATOM 184 N HIS A 27 22.825 24.715 0.657 1.00 0.00 N
186
+ ATOM 185 CA HIS A 27 22.802 25.602 1.816 1.00 0.00 C
187
+ ATOM 186 C HIS A 27 24.192 26.152 2.116 1.00 0.00 C
188
+ ATOM 187 CB HIS A 27 22.251 24.870 3.040 1.00 0.00 C
189
+ ATOM 188 O HIS A 27 24.356 27.357 2.322 1.00 0.00 O
190
+ ATOM 189 CG HIS A 27 22.376 25.647 4.312 1.00 0.00 C
191
+ ATOM 190 CD2 HIS A 27 23.151 25.446 5.404 1.00 0.00 C
192
+ ATOM 191 ND1 HIS A 27 21.642 26.785 4.563 1.00 0.00 N
193
+ ATOM 192 CE1 HIS A 27 21.961 27.253 5.758 1.00 0.00 C
194
+ ATOM 193 NE2 HIS A 27 22.874 26.458 6.290 1.00 0.00 N
195
+ ATOM 194 N GLU A 28 25.170 25.327 2.105 1.00 0.00 N
196
+ ATOM 195 CA GLU A 28 26.545 25.723 2.398 1.00 0.00 C
197
+ ATOM 196 C GLU A 28 27.073 26.699 1.351 1.00 0.00 C
198
+ ATOM 197 CB GLU A 28 27.454 24.494 2.477 1.00 0.00 C
199
+ ATOM 198 O GLU A 28 27.840 27.609 1.673 1.00 0.00 O
200
+ ATOM 199 CG GLU A 28 27.279 23.681 3.752 1.00 0.00 C
201
+ ATOM 200 CD GLU A 28 27.885 24.349 4.977 1.00 0.00 C
202
+ ATOM 201 OE1 GLU A 28 29.130 24.463 5.054 1.00 0.00 O
203
+ ATOM 202 OE2 GLU A 28 27.109 24.762 5.867 1.00 0.00 O
204
+ ATOM 203 N ASP A 29 26.595 26.531 0.102 1.00 0.00 N
205
+ ATOM 204 CA ASP A 29 27.046 27.369 -1.004 1.00 0.00 C
206
+ ATOM 205 C ASP A 29 26.248 28.670 -1.066 1.00 0.00 C
207
+ ATOM 206 CB ASP A 29 26.930 26.617 -2.330 1.00 0.00 C
208
+ ATOM 207 O ASP A 29 26.566 29.562 -1.857 1.00 0.00 O
209
+ ATOM 208 CG ASP A 29 27.917 25.468 -2.448 1.00 0.00 C
210
+ ATOM 209 OD1 ASP A 29 28.943 25.469 -1.735 1.00 0.00 O
211
+ ATOM 210 OD2 ASP A 29 27.666 24.554 -3.264 1.00 0.00 O
212
+ ATOM 211 N GLY A 30 25.251 28.743 -0.213 1.00 0.00 N
213
+ ATOM 212 CA GLY A 30 24.399 29.919 -0.292 1.00 0.00 C
214
+ ATOM 213 C GLY A 30 23.583 29.980 -1.569 1.00 0.00 C
215
+ ATOM 214 O GLY A 30 23.284 31.067 -2.070 1.00 0.00 O
216
+ ATOM 215 N GLU A 31 23.260 28.891 -2.129 1.00 0.00 N
217
+ ATOM 216 CA GLU A 31 22.506 28.779 -3.374 1.00 0.00 C
218
+ ATOM 217 C GLU A 31 21.155 28.108 -3.142 1.00 0.00 C
219
+ ATOM 218 CB GLU A 31 23.308 28.001 -4.419 1.00 0.00 C
220
+ ATOM 219 O GLU A 31 20.980 27.371 -2.170 1.00 0.00 O
221
+ ATOM 220 CG GLU A 31 24.583 28.703 -4.865 1.00 0.00 C
222
+ ATOM 221 CD GLU A 31 25.328 27.956 -5.959 1.00 0.00 C
223
+ ATOM 222 OE1 GLU A 31 24.956 26.800 -6.267 1.00 0.00 O
224
+ ATOM 223 OE2 GLU A 31 26.293 28.529 -6.512 1.00 0.00 O
225
+ ATOM 224 N THR A 32 20.270 28.351 -3.986 1.00 0.00 N
226
+ ATOM 225 CA THR A 32 18.954 27.723 -3.999 1.00 0.00 C
227
+ ATOM 226 C THR A 32 18.538 27.364 -5.423 1.00 0.00 C
228
+ ATOM 227 CB THR A 32 17.891 28.642 -3.368 1.00 0.00 C
229
+ ATOM 228 O THR A 32 19.105 27.879 -6.389 1.00 0.00 O
230
+ ATOM 229 CG2 THR A 32 18.314 29.097 -1.974 1.00 0.00 C
231
+ ATOM 230 OG1 THR A 32 17.710 29.794 -4.200 1.00 0.00 O
232
+ ATOM 231 N VAL A 33 17.619 26.407 -5.519 1.00 0.00 N
233
+ ATOM 232 CA VAL A 33 17.075 26.012 -6.814 1.00 0.00 C
234
+ ATOM 233 C VAL A 33 15.552 25.938 -6.735 1.00 0.00 C
235
+ ATOM 234 CB VAL A 33 17.651 24.656 -7.282 1.00 0.00 C
236
+ ATOM 235 O VAL A 33 14.990 25.727 -5.657 1.00 0.00 O
237
+ ATOM 236 CG1 VAL A 33 19.164 24.748 -7.468 1.00 0.00 C
238
+ ATOM 237 CG2 VAL A 33 17.297 23.554 -6.285 1.00 0.00 C
239
+ ATOM 238 N GLY A 34 14.920 26.102 -7.881 1.00 0.00 N
240
+ ATOM 239 CA GLY A 34 13.475 25.990 -7.996 1.00 0.00 C
241
+ ATOM 240 C GLY A 34 12.745 27.271 -7.638 1.00 0.00 C
242
+ ATOM 241 O GLY A 34 13.320 28.163 -7.008 1.00 0.00 O
243
+ ATOM 242 N SER A 35 11.533 27.364 -7.966 1.00 0.00 N
244
+ ATOM 243 CA SER A 35 10.724 28.570 -7.825 1.00 0.00 C
245
+ ATOM 244 C SER A 35 10.474 28.901 -6.358 1.00 0.00 C
246
+ ATOM 245 CB SER A 35 9.390 28.410 -8.554 1.00 0.00 C
247
+ ATOM 246 O SER A 35 10.210 30.054 -6.011 1.00 0.00 O
248
+ ATOM 247 OG SER A 35 8.674 27.292 -8.053 1.00 0.00 O
249
+ ATOM 248 N ASN A 36 10.609 27.914 -5.497 1.00 0.00 N
250
+ ATOM 249 CA ASN A 36 10.394 28.149 -4.074 1.00 0.00 C
251
+ ATOM 250 C ASN A 36 11.713 28.326 -3.329 1.00 0.00 C
252
+ ATOM 251 CB ASN A 36 9.585 27.006 -3.457 1.00 0.00 C
253
+ ATOM 252 O ASN A 36 11.756 28.232 -2.101 1.00 0.00 O
254
+ ATOM 253 CG ASN A 36 8.135 27.012 -3.897 1.00 0.00 C
255
+ ATOM 254 ND2 ASN A 36 7.523 25.834 -3.940 1.00 0.00 N
256
+ ATOM 255 OD1 ASN A 36 7.569 28.067 -4.198 1.00 0.00 O
257
+ ATOM 256 N SER A 37 12.828 28.403 -4.119 1.00 0.00 N
258
+ ATOM 257 CA SER A 37 14.153 28.707 -3.592 1.00 0.00 C
259
+ ATOM 258 C SER A 37 14.573 27.693 -2.532 1.00 0.00 C
260
+ ATOM 259 CB SER A 37 14.184 30.116 -3.001 1.00 0.00 C
261
+ ATOM 260 O SER A 37 14.951 28.069 -1.422 1.00 0.00 O
262
+ ATOM 261 OG SER A 37 13.846 31.082 -3.981 1.00 0.00 O
263
+ ATOM 262 N TYR A 38 14.514 26.341 -2.824 1.00 0.00 N
264
+ ATOM 263 CA TYR A 38 14.999 25.292 -1.935 1.00 0.00 C
265
+ ATOM 264 C TYR A 38 16.522 25.252 -1.917 1.00 0.00 C
266
+ ATOM 265 CB TYR A 38 14.446 23.928 -2.360 1.00 0.00 C
267
+ ATOM 266 O TYR A 38 17.166 25.436 -2.952 1.00 0.00 O
268
+ ATOM 267 CG TYR A 38 12.980 23.743 -2.050 1.00 0.00 C
269
+ ATOM 268 CD1 TYR A 38 12.552 23.472 -0.753 1.00 0.00 C
270
+ ATOM 269 CD2 TYR A 38 12.022 23.838 -3.053 1.00 0.00 C
271
+ ATOM 270 CE1 TYR A 38 11.202 23.299 -0.462 1.00 0.00 C
272
+ ATOM 271 CE2 TYR A 38 10.670 23.667 -2.774 1.00 0.00 C
273
+ ATOM 272 OH TYR A 38 8.933 23.228 -1.197 1.00 0.00 O
274
+ ATOM 273 CZ TYR A 38 10.270 23.399 -1.478 1.00 0.00 C
275
+ ATOM 274 N PRO A 39 17.160 24.854 -0.919 1.00 0.00 N
276
+ ATOM 275 CA PRO A 39 16.588 24.748 0.426 1.00 0.00 C
277
+ ATOM 276 C PRO A 39 16.281 26.110 1.045 1.00 0.00 C
278
+ ATOM 277 CB PRO A 39 17.678 24.022 1.217 1.00 0.00 C
279
+ ATOM 278 O PRO A 39 16.922 27.106 0.704 1.00 0.00 O
280
+ ATOM 279 CG PRO A 39 18.962 24.460 0.589 1.00 0.00 C
281
+ ATOM 280 CD PRO A 39 18.734 24.646 -0.883 1.00 0.00 C
282
+ ATOM 281 N HIS A 40 15.289 26.238 1.790 1.00 0.00 N
283
+ ATOM 282 CA HIS A 40 14.971 27.421 2.582 1.00 0.00 C
284
+ ATOM 283 C HIS A 40 14.597 27.042 4.012 1.00 0.00 C
285
+ ATOM 284 CB HIS A 40 13.833 28.210 1.935 1.00 0.00 C
286
+ ATOM 285 O HIS A 40 14.325 25.873 4.298 1.00 0.00 O
287
+ ATOM 286 CG HIS A 40 12.572 27.422 1.772 1.00 0.00 C
288
+ ATOM 287 CD2 HIS A 40 11.575 27.149 2.647 1.00 0.00 C
289
+ ATOM 288 ND1 HIS A 40 12.228 26.804 0.589 1.00 0.00 N
290
+ ATOM 289 CE1 HIS A 40 11.070 26.184 0.744 1.00 0.00 C
291
+ ATOM 290 NE2 HIS A 40 10.653 26.378 1.983 1.00 0.00 N
292
+ ATOM 291 N LYS A 41 14.641 27.974 4.866 1.00 0.00 N
293
+ ATOM 292 CA LYS A 41 14.383 27.765 6.288 1.00 0.00 C
294
+ ATOM 293 C LYS A 41 13.013 27.131 6.511 1.00 0.00 C
295
+ ATOM 294 CB LYS A 41 14.480 29.087 7.051 1.00 0.00 C
296
+ ATOM 295 O LYS A 41 12.029 27.531 5.885 1.00 0.00 O
297
+ ATOM 296 CG LYS A 41 14.547 28.926 8.562 1.00 0.00 C
298
+ ATOM 297 CD LYS A 41 14.830 30.254 9.254 1.00 0.00 C
299
+ ATOM 298 CE LYS A 41 14.868 30.099 10.768 1.00 0.00 C
300
+ ATOM 299 NZ LYS A 41 15.220 31.382 11.447 1.00 0.00 N
301
+ ATOM 300 N TYR A 42 12.899 26.141 7.351 1.00 0.00 N
302
+ ATOM 301 CA TYR A 42 11.688 25.508 7.863 1.00 0.00 C
303
+ ATOM 302 C TYR A 42 11.458 25.876 9.325 1.00 0.00 C
304
+ ATOM 303 CB TYR A 42 11.775 23.987 7.714 1.00 0.00 C
305
+ ATOM 304 O TYR A 42 12.291 25.579 10.184 1.00 0.00 O
306
+ ATOM 305 CG TYR A 42 10.563 23.255 8.240 1.00 0.00 C
307
+ ATOM 306 CD1 TYR A 42 9.316 23.413 7.639 1.00 0.00 C
308
+ ATOM 307 CD2 TYR A 42 10.663 22.408 9.339 1.00 0.00 C
309
+ ATOM 308 CE1 TYR A 42 8.196 22.743 8.123 1.00 0.00 C
310
+ ATOM 309 CE2 TYR A 42 9.548 21.733 9.830 1.00 0.00 C
311
+ ATOM 310 OH TYR A 42 7.217 21.241 9.697 1.00 0.00 O
312
+ ATOM 311 CZ TYR A 42 8.322 21.907 9.215 1.00 0.00 C
313
+ ATOM 312 N ASN A 43 10.299 26.441 9.608 1.00 0.00 N
314
+ ATOM 313 CA ASN A 43 10.076 27.058 10.910 1.00 0.00 C
315
+ ATOM 314 C ASN A 43 9.351 26.111 11.863 1.00 0.00 C
316
+ ATOM 315 CB ASN A 43 9.290 28.363 10.760 1.00 0.00 C
317
+ ATOM 316 O ASN A 43 9.093 26.460 13.016 1.00 0.00 O
318
+ ATOM 317 CG ASN A 43 10.094 29.453 10.077 1.00 0.00 C
319
+ ATOM 318 ND2 ASN A 43 9.469 30.149 9.135 1.00 0.00 N
320
+ ATOM 319 OD1 ASN A 43 11.267 29.666 10.394 1.00 0.00 O
321
+ ATOM 320 N ASN A 44 8.965 24.956 11.297 1.00 0.00 N
322
+ ATOM 321 CA ASN A 44 8.321 23.935 12.117 1.00 0.00 C
323
+ ATOM 322 C ASN A 44 7.052 24.465 12.778 1.00 0.00 C
324
+ ATOM 323 CB ASN A 44 9.291 23.406 13.175 1.00 0.00 C
325
+ ATOM 324 O ASN A 44 6.854 24.290 13.981 1.00 0.00 O
326
+ ATOM 325 CG ASN A 44 8.760 22.180 13.892 1.00 0.00 C
327
+ ATOM 326 ND2 ASN A 44 9.207 21.974 15.126 1.00 0.00 N
328
+ ATOM 327 OD1 ASN A 44 7.956 21.423 13.342 1.00 0.00 O
329
+ ATOM 328 N TYR A 45 6.152 25.138 12.133 1.00 0.00 N
330
+ ATOM 329 CA TYR A 45 4.913 25.693 12.664 1.00 0.00 C
331
+ ATOM 330 C TYR A 45 3.975 24.587 13.134 1.00 0.00 C
332
+ ATOM 331 CB TYR A 45 4.214 26.555 11.607 1.00 0.00 C
333
+ ATOM 332 O TYR A 45 3.074 24.830 13.940 1.00 0.00 O
334
+ ATOM 333 CG TYR A 45 4.977 27.806 11.242 1.00 0.00 C
335
+ ATOM 334 CD1 TYR A 45 5.290 28.761 12.208 1.00 0.00 C
336
+ ATOM 335 CD2 TYR A 45 5.384 28.036 9.933 1.00 0.00 C
337
+ ATOM 336 CE1 TYR A 45 5.991 29.915 11.877 1.00 0.00 C
338
+ ATOM 337 CE2 TYR A 45 6.087 29.187 9.591 1.00 0.00 C
339
+ ATOM 338 OH TYR A 45 7.079 31.261 10.234 1.00 0.00 O
340
+ ATOM 339 CZ TYR A 45 6.384 30.120 10.568 1.00 0.00 C
341
+ ATOM 340 N GLU A 46 4.083 23.342 12.652 1.00 0.00 N
342
+ ATOM 341 CA GLU A 46 3.296 22.194 13.095 1.00 0.00 C
343
+ ATOM 342 C GLU A 46 3.729 21.729 14.482 1.00 0.00 C
344
+ ATOM 343 CB GLU A 46 3.415 21.043 12.092 1.00 0.00 C
345
+ ATOM 344 O GLU A 46 3.030 20.943 15.125 1.00 0.00 O
346
+ ATOM 345 CG GLU A 46 2.712 21.304 10.768 1.00 0.00 C
347
+ ATOM 346 CD GLU A 46 3.525 22.167 9.817 1.00 0.00 C
348
+ ATOM 347 OE1 GLU A 46 4.710 22.443 10.111 1.00 0.00 O
349
+ ATOM 348 OE2 GLU A 46 2.972 22.571 8.770 1.00 0.00 O
350
+ ATOM 349 N GLY A 47 4.950 22.157 14.926 1.00 0.00 N
351
+ ATOM 350 CA GLY A 47 5.394 21.837 16.274 1.00 0.00 C
352
+ ATOM 351 C GLY A 47 5.974 20.442 16.395 1.00 0.00 C
353
+ ATOM 352 O GLY A 47 5.837 19.795 17.435 1.00 0.00 O
354
+ ATOM 353 N PHE A 48 6.634 19.939 15.336 1.00 0.00 N
355
+ ATOM 354 CA PHE A 48 7.244 18.615 15.399 1.00 0.00 C
356
+ ATOM 355 C PHE A 48 8.355 18.580 16.442 1.00 0.00 C
357
+ ATOM 356 CB PHE A 48 7.797 18.210 14.029 1.00 0.00 C
358
+ ATOM 357 O PHE A 48 9.105 19.546 16.590 1.00 0.00 O
359
+ ATOM 358 CG PHE A 48 6.748 18.123 12.952 1.00 0.00 C
360
+ ATOM 359 CD1 PHE A 48 5.575 17.410 13.163 1.00 0.00 C
361
+ ATOM 360 CD2 PHE A 48 6.937 18.754 11.731 1.00 0.00 C
362
+ ATOM 361 CE1 PHE A 48 4.602 17.327 12.169 1.00 0.00 C
363
+ ATOM 362 CE2 PHE A 48 5.970 18.676 10.732 1.00 0.00 C
364
+ ATOM 363 CZ PHE A 48 4.804 17.961 10.953 1.00 0.00 C
365
+ ATOM 364 N ASP A 49 8.451 17.522 17.172 1.00 0.00 N
366
+ ATOM 365 CA ASP A 49 9.502 17.314 18.163 1.00 0.00 C
367
+ ATOM 366 C ASP A 49 10.724 16.647 17.534 1.00 0.00 C
368
+ ATOM 367 CB ASP A 49 8.983 16.470 19.328 1.00 0.00 C
369
+ ATOM 368 O ASP A 49 10.915 15.436 17.670 1.00 0.00 O
370
+ ATOM 369 CG ASP A 49 9.942 16.430 20.505 1.00 0.00 C
371
+ ATOM 370 OD1 ASP A 49 10.867 17.269 20.567 1.00 0.00 O
372
+ ATOM 371 OD2 ASP A 49 9.774 15.549 21.376 1.00 0.00 O
373
+ ATOM 372 N PHE A 50 11.595 17.392 16.901 1.00 0.00 N
374
+ ATOM 373 CA PHE A 50 12.810 16.902 16.261 1.00 0.00 C
375
+ ATOM 374 C PHE A 50 13.917 16.697 17.287 1.00 0.00 C
376
+ ATOM 375 CB PHE A 50 13.275 17.873 15.172 1.00 0.00 C
377
+ ATOM 376 O PHE A 50 13.989 17.420 18.284 1.00 0.00 O
378
+ ATOM 377 CG PHE A 50 12.323 17.986 14.012 1.00 0.00 C
379
+ ATOM 378 CD1 PHE A 50 11.750 16.850 13.453 1.00 0.00 C
380
+ ATOM 379 CD2 PHE A 50 12.001 19.228 13.480 1.00 0.00 C
381
+ ATOM 380 CE1 PHE A 50 10.869 16.951 12.377 1.00 0.00 C
382
+ ATOM 381 CE2 PHE A 50 11.121 19.336 12.407 1.00 0.00 C
383
+ ATOM 382 CZ PHE A 50 10.557 18.196 11.857 1.00 0.00 C
384
+ ATOM 383 N SER A 51 14.775 15.752 17.028 1.00 0.00 N
385
+ ATOM 384 CA SER A 51 15.815 15.369 17.979 1.00 0.00 C
386
+ ATOM 385 C SER A 51 17.043 16.263 17.845 1.00 0.00 C
387
+ ATOM 386 CB SER A 51 16.214 13.906 17.775 1.00 0.00 C
388
+ ATOM 387 O SER A 51 18.022 16.095 18.574 1.00 0.00 O
389
+ ATOM 388 OG SER A 51 16.708 13.697 16.464 1.00 0.00 O
390
+ ATOM 389 N VAL A 52 17.013 17.156 16.863 1.00 0.00 N
391
+ ATOM 390 CA VAL A 52 18.091 18.120 16.666 1.00 0.00 C
392
+ ATOM 391 C VAL A 52 17.539 19.540 16.778 1.00 0.00 C
393
+ ATOM 392 CB VAL A 52 18.785 17.924 15.300 1.00 0.00 C
394
+ ATOM 393 O VAL A 52 16.327 19.751 16.693 1.00 0.00 O
395
+ ATOM 394 CG1 VAL A 52 19.397 16.528 15.200 1.00 0.00 C
396
+ ATOM 395 CG2 VAL A 52 17.795 18.160 14.161 1.00 0.00 C
397
+ ATOM 396 N SER A 53 18.402 20.443 16.960 1.00 0.00 N
398
+ ATOM 397 CA SER A 53 17.990 21.813 17.239 1.00 0.00 C
399
+ ATOM 398 C SER A 53 17.859 22.624 15.954 1.00 0.00 C
400
+ ATOM 399 CB SER A 53 18.986 22.492 18.181 1.00 0.00 C
401
+ ATOM 400 O SER A 53 18.476 22.293 14.939 1.00 0.00 O
402
+ ATOM 401 OG SER A 53 20.286 22.501 17.616 1.00 0.00 O
403
+ ATOM 402 N SER A 54 17.002 23.543 15.869 1.00 0.00 N
404
+ ATOM 403 CA SER A 54 16.915 24.527 14.795 1.00 0.00 C
405
+ ATOM 404 C SER A 54 18.221 25.300 14.646 1.00 0.00 C
406
+ ATOM 405 CB SER A 54 15.764 25.500 15.053 1.00 0.00 C
407
+ ATOM 406 O SER A 54 19.087 25.242 15.522 1.00 0.00 O
408
+ ATOM 407 OG SER A 54 16.038 26.318 16.178 1.00 0.00 O
409
+ ATOM 408 N PRO A 55 18.369 26.249 13.640 1.00 0.00 N
410
+ ATOM 409 CA PRO A 55 17.414 26.428 12.544 1.00 0.00 C
411
+ ATOM 410 C PRO A 55 17.348 25.217 11.616 1.00 0.00 C
412
+ ATOM 411 CB PRO A 55 17.951 27.654 11.803 1.00 0.00 C
413
+ ATOM 412 O PRO A 55 18.351 24.525 11.424 1.00 0.00 O
414
+ ATOM 413 CG PRO A 55 19.432 27.601 12.001 1.00 0.00 C
415
+ ATOM 414 CD PRO A 55 19.711 27.029 13.360 1.00 0.00 C
416
+ ATOM 415 N TYR A 56 16.160 24.956 11.110 1.00 0.00 N
417
+ ATOM 416 CA TYR A 56 15.915 23.862 10.177 1.00 0.00 C
418
+ ATOM 417 C TYR A 56 15.793 24.379 8.749 1.00 0.00 C
419
+ ATOM 418 CB TYR A 56 14.645 23.099 10.566 1.00 0.00 C
420
+ ATOM 419 O TYR A 56 15.357 25.512 8.527 1.00 0.00 O
421
+ ATOM 420 CG TYR A 56 14.627 22.643 12.004 1.00 0.00 C
422
+ ATOM 421 CD1 TYR A 56 15.588 21.756 12.486 1.00 0.00 C
423
+ ATOM 422 CD2 TYR A 56 13.650 23.095 12.884 1.00 0.00 C
424
+ ATOM 423 CE1 TYR A 56 15.575 21.332 13.811 1.00 0.00 C
425
+ ATOM 424 CE2 TYR A 56 13.627 22.677 14.210 1.00 0.00 C
426
+ ATOM 425 OH TYR A 56 14.575 21.380 15.976 1.00 0.00 O
427
+ ATOM 426 CZ TYR A 56 14.592 21.797 14.664 1.00 0.00 C
428
+ ATOM 427 N TYR A 57 16.102 23.566 7.888 1.00 0.00 N
429
+ ATOM 428 CA TYR A 57 15.923 23.785 6.457 1.00 0.00 C
430
+ ATOM 429 C TYR A 57 15.232 22.592 5.806 1.00 0.00 C
431
+ ATOM 430 CB TYR A 57 17.272 24.040 5.778 1.00 0.00 C
432
+ ATOM 431 O TYR A 57 15.402 21.452 6.244 1.00 0.00 O
433
+ ATOM 432 CG TYR A 57 18.037 25.202 6.366 1.00 0.00 C
434
+ ATOM 433 CD1 TYR A 57 17.935 26.477 5.814 1.00 0.00 C
435
+ ATOM 434 CD2 TYR A 57 18.861 25.027 7.471 1.00 0.00 C
436
+ ATOM 435 CE1 TYR A 57 18.640 27.550 6.351 1.00 0.00 C
437
+ ATOM 436 CE2 TYR A 57 19.570 26.092 8.016 1.00 0.00 C
438
+ ATOM 437 OH TYR A 57 20.151 28.408 7.985 1.00 0.00 O
439
+ ATOM 438 CZ TYR A 57 19.452 27.349 7.450 1.00 0.00 C
440
+ ATOM 439 N GLU A 58 14.508 22.819 4.803 1.00 0.00 N
441
+ ATOM 440 CA GLU A 58 13.828 21.717 4.129 1.00 0.00 C
442
+ ATOM 441 C GLU A 58 14.259 21.613 2.670 1.00 0.00 C
443
+ ATOM 442 CB GLU A 58 12.309 21.886 4.219 1.00 0.00 C
444
+ ATOM 443 O GLU A 58 14.602 22.619 2.045 1.00 0.00 O
445
+ ATOM 444 CG GLU A 58 11.780 23.094 3.459 1.00 0.00 C
446
+ ATOM 445 CD GLU A 58 10.261 23.163 3.427 1.00 0.00 C
447
+ ATOM 446 OE1 GLU A 58 9.608 22.589 4.328 1.00 0.00 O
448
+ ATOM 447 OE2 GLU A 58 9.720 23.797 2.493 1.00 0.00 O
449
+ ATOM 448 N TRP A 59 14.261 20.409 2.144 1.00 0.00 N
450
+ ATOM 449 CA TRP A 59 14.648 20.014 0.793 1.00 0.00 C
451
+ ATOM 450 C TRP A 59 13.735 18.911 0.267 1.00 0.00 C
452
+ ATOM 451 CB TRP A 59 16.104 19.543 0.766 1.00 0.00 C
453
+ ATOM 452 O TRP A 59 13.427 17.956 0.984 1.00 0.00 O
454
+ ATOM 453 CG TRP A 59 16.614 19.218 -0.605 1.00 0.00 C
455
+ ATOM 454 CD1 TRP A 59 16.739 17.977 -1.166 1.00 0.00 C
456
+ ATOM 455 CD2 TRP A 59 17.072 20.150 -1.589 1.00 0.00 C
457
+ ATOM 456 CE2 TRP A 59 17.460 19.403 -2.724 1.00 0.00 C
458
+ ATOM 457 CE3 TRP A 59 17.191 21.546 -1.624 1.00 0.00 C
459
+ ATOM 458 NE1 TRP A 59 17.248 18.081 -2.439 1.00 0.00 N
460
+ ATOM 459 CH2 TRP A 59 18.066 21.373 -3.886 1.00 0.00 C
461
+ ATOM 460 CZ2 TRP A 59 17.959 20.007 -3.880 1.00 0.00 C
462
+ ATOM 461 CZ3 TRP A 59 17.689 22.145 -2.775 1.00 0.00 C
463
+ ATOM 462 N PRO A 60 13.304 19.056 -0.973 1.00 0.00 N
464
+ ATOM 463 CA PRO A 60 12.420 18.024 -1.520 1.00 0.00 C
465
+ ATOM 464 C PRO A 60 13.110 16.668 -1.657 1.00 0.00 C
466
+ ATOM 465 CB PRO A 60 12.034 18.582 -2.892 1.00 0.00 C
467
+ ATOM 466 O PRO A 60 14.287 16.604 -2.021 1.00 0.00 O
468
+ ATOM 467 CG PRO A 60 12.235 20.058 -2.775 1.00 0.00 C
469
+ ATOM 468 CD PRO A 60 13.441 20.308 -1.915 1.00 0.00 C
470
+ ATOM 469 N ILE A 61 12.479 15.624 -1.370 1.00 0.00 N
471
+ ATOM 470 CA ILE A 61 12.872 14.265 -1.723 1.00 0.00 C
472
+ ATOM 471 C ILE A 61 11.846 13.663 -2.680 1.00 0.00 C
473
+ ATOM 472 CB ILE A 61 13.021 13.375 -0.468 1.00 0.00 C
474
+ ATOM 473 O ILE A 61 10.644 13.677 -2.401 1.00 0.00 O
475
+ ATOM 474 CG1 ILE A 61 13.517 11.978 -0.860 1.00 0.00 C
476
+ ATOM 475 CG2 ILE A 61 11.696 13.292 0.295 1.00 0.00 C
477
+ ATOM 476 CD1 ILE A 61 14.026 11.151 0.313 1.00 0.00 C
478
+ ATOM 477 N LEU A 62 12.316 13.178 -3.796 1.00 0.00 N
479
+ ATOM 478 CA LEU A 62 11.459 12.775 -4.905 1.00 0.00 C
480
+ ATOM 479 C LEU A 62 11.288 11.259 -4.938 1.00 0.00 C
481
+ ATOM 480 CB LEU A 62 12.038 13.263 -6.236 1.00 0.00 C
482
+ ATOM 481 O LEU A 62 12.255 10.518 -4.743 1.00 0.00 O
483
+ ATOM 482 CG LEU A 62 12.343 14.758 -6.334 1.00 0.00 C
484
+ ATOM 483 CD1 LEU A 62 12.930 15.092 -7.702 1.00 0.00 C
485
+ ATOM 484 CD2 LEU A 62 11.084 15.580 -6.073 1.00 0.00 C
486
+ ATOM 485 N SER A 63 10.050 10.890 -5.173 1.00 0.00 N
487
+ ATOM 486 CA SER A 63 9.736 9.466 -5.213 1.00 0.00 C
488
+ ATOM 487 C SER A 63 10.454 8.774 -6.369 1.00 0.00 C
489
+ ATOM 488 CB SER A 63 8.227 9.252 -5.340 1.00 0.00 C
490
+ ATOM 489 O SER A 63 10.645 7.556 -6.348 1.00 0.00 O
491
+ ATOM 490 OG SER A 63 7.726 9.880 -6.505 1.00 0.00 O
492
+ ATOM 491 N SER A 64 10.991 9.535 -7.392 1.00 0.00 N
493
+ ATOM 492 CA SER A 64 11.732 8.993 -8.526 1.00 0.00 C
494
+ ATOM 493 C SER A 64 13.161 8.636 -8.132 1.00 0.00 C
495
+ ATOM 494 CB SER A 64 11.749 9.993 -9.683 1.00 0.00 C
496
+ ATOM 495 O SER A 64 13.856 7.929 -8.866 1.00 0.00 O
497
+ ATOM 496 OG SER A 64 12.420 11.183 -9.309 1.00 0.00 O
498
+ ATOM 497 N GLY A 65 13.585 9.127 -6.998 1.00 0.00 N
499
+ ATOM 498 CA GLY A 65 14.959 8.903 -6.576 1.00 0.00 C
500
+ ATOM 499 C GLY A 65 15.923 9.947 -7.105 1.00 0.00 C
501
+ ATOM 500 O GLY A 65 17.101 9.954 -6.741 1.00 0.00 O
502
+ ATOM 501 N ASP A 66 15.406 10.795 -7.961 1.00 0.00 N
503
+ ATOM 502 CA ASP A 66 16.228 11.854 -8.536 1.00 0.00 C
504
+ ATOM 503 C ASP A 66 16.493 12.959 -7.517 1.00 0.00 C
505
+ ATOM 504 CB ASP A 66 15.557 12.437 -9.782 1.00 0.00 C
506
+ ATOM 505 O ASP A 66 15.662 13.217 -6.643 1.00 0.00 O
507
+ ATOM 506 CG ASP A 66 15.455 11.440 -10.923 1.00 0.00 C
508
+ ATOM 507 OD1 ASP A 66 16.319 10.543 -11.027 1.00 0.00 O
509
+ ATOM 508 OD2 ASP A 66 14.505 11.555 -11.727 1.00 0.00 O
510
+ ATOM 509 N VAL A 67 17.642 13.580 -7.703 1.00 0.00 N
511
+ ATOM 510 CA VAL A 67 17.945 14.768 -6.912 1.00 0.00 C
512
+ ATOM 511 C VAL A 67 17.168 15.964 -7.456 1.00 0.00 C
513
+ ATOM 512 CB VAL A 67 19.459 15.074 -6.905 1.00 0.00 C
514
+ ATOM 513 O VAL A 67 17.145 16.197 -8.668 1.00 0.00 O
515
+ ATOM 514 CG1 VAL A 67 19.736 16.416 -6.228 1.00 0.00 C
516
+ ATOM 515 CG2 VAL A 67 20.228 13.952 -6.209 1.00 0.00 C
517
+ ATOM 516 N TYR A 68 16.480 16.635 -6.605 1.00 0.00 N
518
+ ATOM 517 CA TYR A 68 15.698 17.802 -6.994 1.00 0.00 C
519
+ ATOM 518 C TYR A 68 16.589 18.874 -7.612 1.00 0.00 C
520
+ ATOM 519 CB TYR A 68 14.952 18.378 -5.786 1.00 0.00 C
521
+ ATOM 520 O TYR A 68 17.633 19.219 -7.055 1.00 0.00 O
522
+ ATOM 521 CG TYR A 68 14.189 19.644 -6.090 1.00 0.00 C
523
+ ATOM 522 CD1 TYR A 68 13.076 19.626 -6.927 1.00 0.00 C
524
+ ATOM 523 CD2 TYR A 68 14.580 20.861 -5.541 1.00 0.00 C
525
+ ATOM 524 CE1 TYR A 68 12.371 20.791 -7.212 1.00 0.00 C
526
+ ATOM 525 CE2 TYR A 68 13.882 22.032 -5.817 1.00 0.00 C
527
+ ATOM 526 OH TYR A 68 12.087 23.143 -6.931 1.00 0.00 O
528
+ ATOM 527 CZ TYR A 68 12.781 21.987 -6.653 1.00 0.00 C
529
+ ATOM 528 N SER A 69 16.205 19.367 -8.779 1.00 0.00 N
530
+ ATOM 529 CA SER A 69 17.019 20.333 -9.510 1.00 0.00 C
531
+ ATOM 530 C SER A 69 16.184 21.524 -9.968 1.00 0.00 C
532
+ ATOM 531 CB SER A 69 17.684 19.670 -10.717 1.00 0.00 C
533
+ ATOM 532 O SER A 69 16.639 22.330 -10.783 1.00 0.00 O
534
+ ATOM 533 OG SER A 69 16.708 19.187 -11.626 1.00 0.00 O
535
+ ATOM 534 N GLY A 70 14.953 21.742 -9.527 1.00 0.00 N
536
+ ATOM 535 CA GLY A 70 14.189 22.943 -9.828 1.00 0.00 C
537
+ ATOM 536 C GLY A 70 12.851 22.651 -10.480 1.00 0.00 C
538
+ ATOM 537 O GLY A 70 12.110 23.573 -10.828 1.00 0.00 O
539
+ ATOM 538 N GLY A 71 12.423 21.366 -10.734 1.00 0.00 N
540
+ ATOM 539 CA GLY A 71 11.083 21.033 -11.192 1.00 0.00 C
541
+ ATOM 540 C GLY A 71 10.048 21.065 -10.084 1.00 0.00 C
542
+ ATOM 541 O GLY A 71 10.198 21.804 -9.108 1.00 0.00 O
543
+ ATOM 542 N SER A 72 8.885 20.249 -10.246 1.00 0.00 N
544
+ ATOM 543 CA SER A 72 7.924 20.082 -9.162 1.00 0.00 C
545
+ ATOM 544 C SER A 72 8.567 19.419 -7.948 1.00 0.00 C
546
+ ATOM 545 CB SER A 72 6.725 19.255 -9.629 1.00 0.00 C
547
+ ATOM 546 O SER A 72 9.178 18.355 -8.068 1.00 0.00 O
548
+ ATOM 547 OG SER A 72 5.798 19.071 -8.572 1.00 0.00 O
549
+ ATOM 548 N PRO A 73 8.518 20.073 -6.738 1.00 0.00 N
550
+ ATOM 549 CA PRO A 73 9.176 19.512 -5.555 1.00 0.00 C
551
+ ATOM 550 C PRO A 73 8.424 18.320 -4.971 1.00 0.00 C
552
+ ATOM 551 CB PRO A 73 9.190 20.685 -4.570 1.00 0.00 C
553
+ ATOM 552 O PRO A 73 8.953 17.612 -4.111 1.00 0.00 O
554
+ ATOM 553 CG PRO A 73 8.017 21.524 -4.960 1.00 0.00 C
555
+ ATOM 554 CD PRO A 73 7.876 21.485 -6.454 1.00 0.00 C
556
+ ATOM 555 N GLY A 74 7.195 17.987 -5.548 1.00 0.00 N
557
+ ATOM 556 CA GLY A 74 6.397 16.939 -4.933 1.00 0.00 C
558
+ ATOM 557 C GLY A 74 5.984 17.261 -3.509 1.00 0.00 C
559
+ ATOM 558 O GLY A 74 6.098 18.407 -3.069 1.00 0.00 O
560
+ ATOM 559 N ALA A 75 5.501 16.251 -2.791 1.00 0.00 N
561
+ ATOM 560 CA ALA A 75 4.859 16.473 -1.499 1.00 0.00 C
562
+ ATOM 561 C ALA A 75 5.841 16.249 -0.352 1.00 0.00 C
563
+ ATOM 562 CB ALA A 75 3.646 15.559 -1.343 1.00 0.00 C
564
+ ATOM 563 O ALA A 75 5.594 16.675 0.778 1.00 0.00 O
565
+ ATOM 564 N ASP A 76 6.943 15.574 -0.561 1.00 0.00 N
566
+ ATOM 565 CA ASP A 76 7.767 15.062 0.529 1.00 0.00 C
567
+ ATOM 566 C ASP A 76 9.041 15.888 0.690 1.00 0.00 C
568
+ ATOM 567 CB ASP A 76 8.120 13.592 0.289 1.00 0.00 C
569
+ ATOM 568 O ASP A 76 9.648 16.301 -0.300 1.00 0.00 O
570
+ ATOM 569 CG ASP A 76 6.900 12.724 0.029 1.00 0.00 C
571
+ ATOM 570 OD1 ASP A 76 5.792 13.078 0.484 1.00 0.00 O
572
+ ATOM 571 OD2 ASP A 76 7.051 11.675 -0.634 1.00 0.00 O
573
+ ATOM 572 N ARG A 77 9.462 16.093 1.974 1.00 0.00 N
574
+ ATOM 573 CA ARG A 77 10.644 16.879 2.310 1.00 0.00 C
575
+ ATOM 574 C ARG A 77 11.531 16.136 3.303 1.00 0.00 C
576
+ ATOM 575 CB ARG A 77 10.241 18.239 2.884 1.00 0.00 C
577
+ ATOM 576 O ARG A 77 11.033 15.461 4.206 1.00 0.00 O
578
+ ATOM 577 CG ARG A 77 9.426 19.095 1.928 1.00 0.00 C
579
+ ATOM 578 CD ARG A 77 10.020 19.094 0.526 1.00 0.00 C
580
+ ATOM 579 NE ARG A 77 9.320 20.023 -0.356 1.00 0.00 N
581
+ ATOM 580 NH1 ARG A 77 7.841 18.450 -1.180 1.00 0.00 N
582
+ ATOM 581 NH2 ARG A 77 7.737 20.621 -1.909 1.00 0.00 N
583
+ ATOM 582 CZ ARG A 77 8.301 19.695 -1.147 1.00 0.00 C
584
+ ATOM 583 N VAL A 78 12.858 16.320 3.141 1.00 0.00 N
585
+ ATOM 584 CA VAL A 78 13.782 16.103 4.249 1.00 0.00 C
586
+ ATOM 585 C VAL A 78 14.026 17.418 4.984 1.00 0.00 C
587
+ ATOM 586 CB VAL A 78 15.123 15.508 3.763 1.00 0.00 C
588
+ ATOM 587 O VAL A 78 14.099 18.481 4.362 1.00 0.00 O
589
+ ATOM 588 CG1 VAL A 78 14.893 14.186 3.032 1.00 0.00 C
590
+ ATOM 589 CG2 VAL A 78 15.850 16.502 2.859 1.00 0.00 C
591
+ ATOM 590 N VAL A 79 14.007 17.331 6.288 1.00 0.00 N
592
+ ATOM 591 CA VAL A 79 14.327 18.469 7.145 1.00 0.00 C
593
+ ATOM 592 C VAL A 79 15.659 18.225 7.851 1.00 0.00 C
594
+ ATOM 593 CB VAL A 79 13.212 18.728 8.183 1.00 0.00 C
595
+ ATOM 594 O VAL A 79 15.865 17.169 8.453 1.00 0.00 O
596
+ ATOM 595 CG1 VAL A 79 13.513 19.986 8.995 1.00 0.00 C
597
+ ATOM 596 CG2 VAL A 79 11.857 18.848 7.489 1.00 0.00 C
598
+ ATOM 597 N PHE A 80 16.567 19.185 7.792 1.00 0.00 N
599
+ ATOM 598 CA PHE A 80 17.874 19.102 8.433 1.00 0.00 C
600
+ ATOM 599 C PHE A 80 18.248 20.432 9.074 1.00 0.00 C
601
+ ATOM 600 CB PHE A 80 18.945 18.687 7.419 1.00 0.00 C
602
+ ATOM 601 O PHE A 80 17.638 21.462 8.780 1.00 0.00 O
603
+ ATOM 602 CG PHE A 80 19.076 19.630 6.255 1.00 0.00 C
604
+ ATOM 603 CD1 PHE A 80 18.283 19.475 5.124 1.00 0.00 C
605
+ ATOM 604 CD2 PHE A 80 19.993 20.673 6.289 1.00 0.00 C
606
+ ATOM 605 CE1 PHE A 80 18.402 20.346 4.044 1.00 0.00 C
607
+ ATOM 606 CE2 PHE A 80 20.118 21.547 5.213 1.00 0.00 C
608
+ ATOM 607 CZ PHE A 80 19.322 21.382 4.092 1.00 0.00 C
609
+ ATOM 608 N ASN A 81 19.250 20.422 9.984 1.00 0.00 N
610
+ ATOM 609 CA ASN A 81 19.675 21.678 10.590 1.00 0.00 C
611
+ ATOM 610 C ASN A 81 20.974 22.187 9.972 1.00 0.00 C
612
+ ATOM 611 CB ASN A 81 19.835 21.517 12.103 1.00 0.00 C
613
+ ATOM 612 O ASN A 81 21.489 21.594 9.022 1.00 0.00 O
614
+ ATOM 613 CG ASN A 81 21.044 20.683 12.478 1.00 0.00 C
615
+ ATOM 614 ND2 ASN A 81 21.233 20.461 13.773 1.00 0.00 N
616
+ ATOM 615 OD1 ASN A 81 21.802 20.241 11.610 1.00 0.00 O
617
+ ATOM 616 N GLU A 82 21.483 23.229 10.458 1.00 0.00 N
618
+ ATOM 617 CA GLU A 82 22.613 23.942 9.869 1.00 0.00 C
619
+ ATOM 618 C GLU A 82 23.892 23.113 9.952 1.00 0.00 C
620
+ ATOM 619 CB GLU A 82 22.816 25.293 10.559 1.00 0.00 C
621
+ ATOM 620 O GLU A 82 24.902 23.459 9.337 1.00 0.00 O
622
+ ATOM 621 CG GLU A 82 23.174 25.183 12.034 1.00 0.00 C
623
+ ATOM 622 CD GLU A 82 23.372 26.532 12.707 1.00 0.00 C
624
+ ATOM 623 OE1 GLU A 82 23.507 27.551 11.993 1.00 0.00 O
625
+ ATOM 624 OE2 GLU A 82 23.392 26.569 13.957 1.00 0.00 O
626
+ ATOM 625 N ASN A 83 23.850 22.025 10.707 1.00 0.00 N
627
+ ATOM 626 CA ASN A 83 25.030 21.184 10.874 1.00 0.00 C
628
+ ATOM 627 C ASN A 83 24.869 19.843 10.162 1.00 0.00 C
629
+ ATOM 628 CB ASN A 83 25.326 20.965 12.359 1.00 0.00 C
630
+ ATOM 629 O ASN A 83 25.465 18.845 10.569 1.00 0.00 O
631
+ ATOM 630 CG ASN A 83 25.716 22.244 13.072 1.00 0.00 C
632
+ ATOM 631 ND2 ASN A 83 25.245 22.405 14.303 1.00 0.00 N
633
+ ATOM 632 OD1 ASN A 83 26.435 23.083 12.520 1.00 0.00 O
634
+ ATOM 633 N ASN A 84 23.998 19.859 9.248 1.00 0.00 N
635
+ ATOM 634 CA ASN A 84 23.738 18.688 8.418 1.00 0.00 C
636
+ ATOM 635 C ASN A 84 23.215 17.517 9.248 1.00 0.00 C
637
+ ATOM 636 CB ASN A 84 25.000 18.277 7.657 1.00 0.00 C
638
+ ATOM 637 O ASN A 84 23.511 16.359 8.949 1.00 0.00 O
639
+ ATOM 638 CG ASN A 84 24.705 17.350 6.494 1.00 0.00 C
640
+ ATOM 639 ND2 ASN A 84 25.706 16.583 6.079 1.00 0.00 N
641
+ ATOM 640 OD1 ASN A 84 23.587 17.325 5.972 1.00 0.00 O
642
+ ATOM 641 N GLN A 85 22.575 17.746 10.325 1.00 0.00 N
643
+ ATOM 642 CA GLN A 85 21.886 16.719 11.101 1.00 0.00 C
644
+ ATOM 643 C GLN A 85 20.431 16.583 10.662 1.00 0.00 C
645
+ ATOM 644 CB GLN A 85 21.957 17.036 12.595 1.00 0.00 C
646
+ ATOM 645 O GLN A 85 19.729 17.582 10.503 1.00 0.00 O
647
+ ATOM 646 CG GLN A 85 23.376 17.182 13.126 1.00 0.00 C
648
+ ATOM 647 CD GLN A 85 23.419 17.652 14.568 1.00 0.00 C
649
+ ATOM 648 NE2 GLN A 85 23.998 16.836 15.442 1.00 0.00 N
650
+ ATOM 649 OE1 GLN A 85 22.935 18.741 14.894 1.00 0.00 O
651
+ ATOM 650 N LEU A 86 20.069 15.424 10.438 1.00 0.00 N
652
+ ATOM 651 CA LEU A 86 18.699 15.147 10.020 1.00 0.00 C
653
+ ATOM 652 C LEU A 86 17.718 15.431 11.153 1.00 0.00 C
654
+ ATOM 653 CB LEU A 86 18.563 13.691 9.565 1.00 0.00 C
655
+ ATOM 654 O LEU A 86 17.868 14.905 12.258 1.00 0.00 O
656
+ ATOM 655 CG LEU A 86 17.184 13.267 9.055 1.00 0.00 C
657
+ ATOM 656 CD1 LEU A 86 16.841 14.015 7.771 1.00 0.00 C
658
+ ATOM 657 CD2 LEU A 86 17.138 11.760 8.831 1.00 0.00 C
659
+ ATOM 658 N ALA A 87 16.765 16.268 10.893 1.00 0.00 N
660
+ ATOM 659 CA ALA A 87 15.677 16.497 11.842 1.00 0.00 C
661
+ ATOM 660 C ALA A 87 14.548 15.494 11.633 1.00 0.00 C
662
+ ATOM 661 CB ALA A 87 15.148 17.924 11.711 1.00 0.00 C
663
+ ATOM 662 O ALA A 87 14.019 14.935 12.597 1.00 0.00 O
664
+ ATOM 663 N GLY A 88 14.131 15.253 10.375 1.00 0.00 N
665
+ ATOM 664 CA GLY A 88 13.059 14.325 10.055 1.00 0.00 C
666
+ ATOM 665 C GLY A 88 12.646 14.370 8.595 1.00 0.00 C
667
+ ATOM 666 O GLY A 88 13.271 15.063 7.789 1.00 0.00 O
668
+ ATOM 667 N VAL A 89 11.770 13.592 8.255 1.00 0.00 N
669
+ ATOM 668 CA VAL A 89 11.133 13.554 6.943 1.00 0.00 C
670
+ ATOM 669 C VAL A 89 9.639 13.836 7.084 1.00 0.00 C
671
+ ATOM 670 CB VAL A 89 11.355 12.194 6.243 1.00 0.00 C
672
+ ATOM 671 O VAL A 89 8.970 13.252 7.940 1.00 0.00 O
673
+ ATOM 672 CG1 VAL A 89 10.834 12.233 4.808 1.00 0.00 C
674
+ ATOM 673 CG2 VAL A 89 12.835 11.817 6.268 1.00 0.00 C
675
+ ATOM 674 N ILE A 90 9.143 14.749 6.282 1.00 0.00 N
676
+ ATOM 675 CA ILE A 90 7.762 15.197 6.424 1.00 0.00 C
677
+ ATOM 676 C ILE A 90 7.077 15.196 5.059 1.00 0.00 C
678
+ ATOM 677 CB ILE A 90 7.686 16.602 7.060 1.00 0.00 C
679
+ ATOM 678 O ILE A 90 7.740 15.107 4.023 1.00 0.00 O
680
+ ATOM 679 CG1 ILE A 90 8.444 17.620 6.199 1.00 0.00 C
681
+ ATOM 680 CG2 ILE A 90 8.235 16.578 8.490 1.00 0.00 C
682
+ ATOM 681 CD1 ILE A 90 8.331 19.056 6.694 1.00 0.00 C
683
+ ATOM 682 N THR A 91 5.759 15.240 5.109 1.00 0.00 N
684
+ ATOM 683 CA THR A 91 5.014 15.200 3.856 1.00 0.00 C
685
+ ATOM 684 C THR A 91 3.733 16.020 3.962 1.00 0.00 C
686
+ ATOM 685 CB THR A 91 4.669 13.753 3.457 1.00 0.00 C
687
+ ATOM 686 O THR A 91 3.152 16.137 5.044 1.00 0.00 O
688
+ ATOM 687 CG2 THR A 91 3.786 13.089 4.510 1.00 0.00 C
689
+ ATOM 688 OG1 THR A 91 3.974 13.762 2.204 1.00 0.00 O
690
+ ATOM 689 N HIS A 92 3.377 16.505 2.755 1.00 0.00 N
691
+ ATOM 690 CA HIS A 92 2.078 17.162 2.660 1.00 0.00 C
692
+ ATOM 691 C HIS A 92 0.949 16.140 2.563 1.00 0.00 C
693
+ ATOM 692 CB HIS A 92 2.039 18.102 1.455 1.00 0.00 C
694
+ ATOM 693 O HIS A 92 -0.212 16.466 2.820 1.00 0.00 O
695
+ ATOM 694 CG HIS A 92 2.853 19.344 1.637 1.00 0.00 C
696
+ ATOM 695 CD2 HIS A 92 3.931 19.809 0.960 1.00 0.00 C
697
+ ATOM 696 ND1 HIS A 92 2.587 20.271 2.621 1.00 0.00 N
698
+ ATOM 697 CE1 HIS A 92 3.466 21.256 2.540 1.00 0.00 C
699
+ ATOM 698 NE2 HIS A 92 4.292 20.999 1.540 1.00 0.00 N
700
+ ATOM 699 N THR A 93 1.254 15.000 2.160 1.00 0.00 N
701
+ ATOM 700 CA THR A 93 0.219 13.986 1.991 1.00 0.00 C
702
+ ATOM 701 C THR A 93 -0.464 13.683 3.322 1.00 0.00 C
703
+ ATOM 702 CB THR A 93 0.800 12.687 1.401 1.00 0.00 C
704
+ ATOM 703 O THR A 93 0.200 13.331 4.299 1.00 0.00 O
705
+ ATOM 704 CG2 THR A 93 -0.290 11.639 1.200 1.00 0.00 C
706
+ ATOM 705 OG1 THR A 93 1.410 12.975 0.137 1.00 0.00 O
707
+ ATOM 706 N GLY A 94 -1.737 13.870 3.288 1.00 0.00 N
708
+ ATOM 707 CA GLY A 94 -2.496 13.563 4.490 1.00 0.00 C
709
+ ATOM 708 C GLY A 94 -2.603 14.738 5.444 1.00 0.00 C
710
+ ATOM 709 O GLY A 94 -3.228 14.630 6.502 1.00 0.00 O
711
+ ATOM 710 N ALA A 95 -1.969 15.832 5.125 1.00 0.00 N
712
+ ATOM 711 CA ALA A 95 -2.073 17.036 5.945 1.00 0.00 C
713
+ ATOM 712 C ALA A 95 -3.210 17.933 5.462 1.00 0.00 C
714
+ ATOM 713 CB ALA A 95 -0.753 17.803 5.935 1.00 0.00 C
715
+ ATOM 714 O ALA A 95 -3.617 17.857 4.301 1.00 0.00 O
716
+ ATOM 715 N SER A 96 -3.768 18.635 6.363 1.00 0.00 N
717
+ ATOM 716 CA SER A 96 -4.782 19.617 5.993 1.00 0.00 C
718
+ ATOM 717 C SER A 96 -4.147 20.884 5.429 1.00 0.00 C
719
+ ATOM 718 CB SER A 96 -5.653 19.969 7.200 1.00 0.00 C
720
+ ATOM 719 O SER A 96 -3.164 21.388 5.975 1.00 0.00 O
721
+ ATOM 720 OG SER A 96 -4.904 20.682 8.170 1.00 0.00 O
722
+ ATOM 721 N GLY A 97 -4.606 21.340 4.353 1.00 0.00 N
723
+ ATOM 722 CA GLY A 97 -4.061 22.560 3.780 1.00 0.00 C
724
+ ATOM 723 C GLY A 97 -2.597 22.437 3.402 1.00 0.00 C
725
+ ATOM 724 O GLY A 97 -2.170 21.410 2.870 1.00 0.00 O
726
+ ATOM 725 N ASN A 98 -1.793 23.466 3.675 1.00 0.00 N
727
+ ATOM 726 CA ASN A 98 -0.377 23.509 3.324 1.00 0.00 C
728
+ ATOM 727 C ASN A 98 0.502 23.048 4.484 1.00 0.00 C
729
+ ATOM 728 CB ASN A 98 0.025 24.917 2.882 1.00 0.00 C
730
+ ATOM 729 O ASN A 98 1.696 23.351 4.522 1.00 0.00 O
731
+ ATOM 730 CG ASN A 98 -0.384 25.219 1.454 1.00 0.00 C
732
+ ATOM 731 ND2 ASN A 98 -0.435 26.501 1.110 1.00 0.00 N
733
+ ATOM 732 OD1 ASN A 98 -0.653 24.308 0.665 1.00 0.00 O
734
+ ATOM 733 N ASN A 99 -0.087 22.302 5.428 1.00 0.00 N
735
+ ATOM 734 CA ASN A 99 0.665 21.800 6.574 1.00 0.00 C
736
+ ATOM 735 C ASN A 99 1.450 20.540 6.221 1.00 0.00 C
737
+ ATOM 736 CB ASN A 99 -0.272 21.529 7.753 1.00 0.00 C
738
+ ATOM 737 O ASN A 99 1.338 20.026 5.107 1.00 0.00 O
739
+ ATOM 738 CG ASN A 99 -0.863 22.800 8.333 1.00 0.00 C
740
+ ATOM 739 ND2 ASN A 99 -2.105 22.719 8.796 1.00 0.00 N
741
+ ATOM 740 OD1 ASN A 99 -0.209 23.845 8.364 1.00 0.00 O
742
+ ATOM 741 N PHE A 100 2.232 20.066 7.134 1.00 0.00 N
743
+ ATOM 742 CA PHE A 100 2.993 18.830 6.995 1.00 0.00 C
744
+ ATOM 743 C PHE A 100 2.613 17.836 8.086 1.00 0.00 C
745
+ ATOM 744 CB PHE A 100 4.498 19.115 7.045 1.00 0.00 C
746
+ ATOM 745 O PHE A 100 2.159 18.230 9.162 1.00 0.00 O
747
+ ATOM 746 CG PHE A 100 5.014 19.866 5.848 1.00 0.00 C
748
+ ATOM 747 CD1 PHE A 100 5.284 19.203 4.658 1.00 0.00 C
749
+ ATOM 748 CD2 PHE A 100 5.228 21.237 5.913 1.00 0.00 C
750
+ ATOM 749 CE1 PHE A 100 5.763 19.896 3.547 1.00 0.00 C
751
+ ATOM 750 CE2 PHE A 100 5.705 21.937 4.808 1.00 0.00 C
752
+ ATOM 751 CZ PHE A 100 5.973 21.264 3.627 1.00 0.00 C
753
+ ATOM 752 N VAL A 101 2.743 16.601 7.805 1.00 0.00 N
754
+ ATOM 753 CA VAL A 101 2.783 15.531 8.796 1.00 0.00 C
755
+ ATOM 754 C VAL A 101 4.108 14.781 8.694 1.00 0.00 C
756
+ ATOM 755 CB VAL A 101 1.601 14.552 8.620 1.00 0.00 C
757
+ ATOM 756 O VAL A 101 4.733 14.753 7.631 1.00 0.00 O
758
+ ATOM 757 CG1 VAL A 101 0.270 15.262 8.863 1.00 0.00 C
759
+ ATOM 758 CG2 VAL A 101 1.629 13.927 7.227 1.00 0.00 C
760
+ ATOM 759 N GLU A 102 4.564 14.251 9.827 1.00 0.00 N
761
+ ATOM 760 CA GLU A 102 5.813 13.498 9.801 1.00 0.00 C
762
+ ATOM 761 C GLU A 102 5.629 12.146 9.119 1.00 0.00 C
763
+ ATOM 762 CB GLU A 102 6.353 13.301 11.220 1.00 0.00 C
764
+ ATOM 763 O GLU A 102 4.616 11.474 9.323 1.00 0.00 O
765
+ ATOM 764 CG GLU A 102 6.854 14.582 11.871 1.00 0.00 C
766
+ ATOM 765 CD GLU A 102 7.517 14.351 13.219 1.00 0.00 C
767
+ ATOM 766 OE1 GLU A 102 8.617 13.753 13.260 1.00 0.00 O
768
+ ATOM 767 OE2 GLU A 102 6.934 14.770 14.243 1.00 0.00 O
769
+ ATOM 768 N CYS A 103 6.556 11.886 8.251 1.00 0.00 N
770
+ ATOM 769 CA CYS A 103 6.571 10.544 7.680 1.00 0.00 C
771
+ ATOM 770 C CYS A 103 6.885 9.502 8.747 1.00 0.00 C
772
+ ATOM 771 CB CYS A 103 7.593 10.453 6.548 1.00 0.00 C
773
+ ATOM 772 O CYS A 103 7.562 9.800 9.732 1.00 0.00 O
774
+ ATOM 773 SG CYS A 103 7.332 11.661 5.232 1.00 0.00 S
775
+ ATOM 774 N THR A 104 6.320 8.223 8.653 1.00 0.00 N
776
+ ATOM 775 CA THR A 104 6.526 7.161 9.633 1.00 0.00 C
777
+ ATOM 776 C THR A 104 7.619 6.203 9.169 1.00 0.00 C
778
+ ATOM 777 CB THR A 104 5.226 6.377 9.888 1.00 0.00 C
779
+ ATOM 778 O THR A 104 7.859 6.061 7.969 1.00 0.00 O
780
+ ATOM 779 CG2 THR A 104 4.135 7.286 10.446 1.00 0.00 C
781
+ ATOM 780 OG1 THR A 104 4.769 5.805 8.656 1.00 0.00 O
782
+ ATOM 781 OXT THR A 104 7.809 5.971 10.344 1.00 0.00 O
783
+ TER 782 THR A 104
784
+ CONECT 11 68
785
+ CONECT 44 773
786
+ CONECT 68 11
787
+ CONECT 773 44
788
+ END
1b2m/1b2m_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ciz/1ciz_ligand.mol2 ADDED
@@ -0,0 +1,148 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ciz_ligand
7
+ 64 68 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
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15
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16
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17
+ 5 C5 26.9820 50.0630 0.7910 C.ar 1 DPS -0.0471
18
+ 6 N7 32.5770 44.3250 0.6390 N.pl3 1 DPS -0.2891
19
+ 7 C8 29.0070 46.6580 2.0550 C.3 1 DPS 0.0938
20
+ 8 C10 20.9740 54.5130 -6.9150 C.ar 1 DPS -0.0687
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+ 9 C11 23.6950 52.6150 -4.2130 C.3 1 DPS -0.0038
22
+ 10 C12 21.2610 55.1230 -5.6720 C.ar 1 DPS -0.0686
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+ 11 O1 28.9740 49.5700 2.8350 O.2 1 DPS -0.1519
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+ 12 O2 30.7430 49.9880 1.1760 O.2 1 DPS -0.1519
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+ 13 C1 26.3820 50.6810 -1.4920 C.ar 1 DPS 0.0403
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+ 14 C6 26.0370 50.5360 -0.1270 C.ar 1 DPS -0.0425
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+ 15 S 29.5300 49.3390 1.5320 S.o2 1 DPS 0.0641
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+ 18 C15 24.1100 51.5760 -1.9360 C.3 1 DPS 0.0288
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36
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37
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38
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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
+ 35 C27 32.0520 45.1740 1.5630 C.2 1 DPS 0.0166
48
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49
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50
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55
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56
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57
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58
+ 46 H10 25.6947 52.9290 -4.8882 H 1 DPS 0.0309
59
+ 47 H11 24.8186 51.5956 -5.7135 H 1 DPS 0.0309
60
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61
+ 49 H13 22.3497 52.6383 -2.5521 H 1 DPS 0.0309
62
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63
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64
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65
+ 53 H17 26.8007 51.1641 -3.9999 H 1 DPS 0.0515
66
+ 54 H18 22.3804 54.9370 -3.8253 H 1 DPS 0.0557
67
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68
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69
+ 57 H21 30.8089 47.3720 1.1395 H 1 DPS 0.1697
70
+ 58 H22 29.0732 44.8288 3.2149 H 1 DPS 0.0386
71
+ 59 H23 30.3733 46.0052 3.6051 H 1 DPS 0.0386
72
+ 60 H24 30.5005 40.6153 -1.3866 H 1 DPS 0.0530
73
+ 61 H25 32.5223 42.0543 -1.1735 H 1 DPS 0.0541
74
+ 62 H26 28.4278 42.9963 1.5621 H 1 DPS 0.0540
75
+ 63 H27 28.4707 41.0623 -0.0207 H 1 DPS 0.0510
76
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77
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78
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79
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81
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133
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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
+ @<TRIPOS>SUBSTRUCTURE
147
+ 1 DPS 1
148
+
1ciz/1ciz_ligand.sdf ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1ciz_ligand
2
+ -I-interpret-
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1k21/1k21_ligand.sdf ADDED
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+ $$$$
1k21/1k21_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1k21/1k21_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nxy/1nxy_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
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1nxy/1nxy_ligand.sdf ADDED
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79
+ $$$$
1nxy/1nxy_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nxy/1nxy_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pk0/1pk0_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
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+ ###
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+
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1pk0/1pk0_ligand.sdf ADDED
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+ $$$$
1pk0/1pk0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pk0/1pk0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1tlo/1tlo_ligand.mol2 ADDED
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1tlo/1tlo_ligand.sdf ADDED
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The diff for this file is too large to render. See raw diff
 
1utz/1utz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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+ 27 48 1 0 0 0
103
+ M END
104
+ $$$$