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THU-ATOM
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PDBbind_test

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linbc20 commited on
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1 Parent(s): bf470a2

Add batch 15

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  1. 6k3l/6k3l_ligand.mol2 +91 -0
  2. 6k3l/6k3l_ligand.sdf +83 -0
  3. 6k3l/6k3l_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6k3l/6k3l_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6k3l/6k3l_protein_processed_fix.pdb +0 -0
  6. 6k3l/6k3l_rdkit_ligand.pdb +62 -0
  7. 6kjd/6kjd_ligand.mol2 +151 -0
  8. 6kjd/6kjd_ligand.sdf +143 -0
  9. 6kjd/6kjd_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6kjd/6kjd_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6kjd/6kjd_protein_processed_fix.pdb +0 -0
  12. 6kjd/6kjd_rdkit_ligand.pdb +99 -0
  13. 6kjf/6kjf_ligand.mol2 +157 -0
  14. 6kjf/6kjf_ligand.sdf +149 -0
  15. 6kjf/6kjf_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6kjf/6kjf_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6kjf/6kjf_protein_processed_fix.pdb +0 -0
  18. 6kjf/6kjf_rdkit_ligand.pdb +104 -0
  19. 6kqi/6kqi_ligand.mol2 +151 -0
  20. 6kqi/6kqi_ligand.sdf +141 -0
  21. 6kqi/6kqi_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6kqi/6kqi_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6kqi/6kqi_protein_processed_fix.pdb +0 -0
  24. 6kqi/6kqi_rdkit_ligand.pdb +96 -0
  25. 6m7h/6m7h_ligand.mol2 +150 -0
  26. 6m7h/6m7h_ligand.sdf +140 -0
  27. 6m7h/6m7h_protein_alphafold_aligned_tr_fix.pdb +1138 -0
  28. 6m7h/6m7h_protein_esmfold_aligned_tr_fix.pdb +1138 -0
  29. 6m7h/6m7h_protein_processed_fix.pdb +0 -0
  30. 6m7h/6m7h_rdkit_ligand.pdb +99 -0
  31. 6md6/6md6_ligand.mol2 +113 -0
  32. 6md6/6md6_ligand.sdf +103 -0
  33. 6md6/6md6_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6md6/6md6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6md6/6md6_protein_processed_fix.pdb +0 -0
  36. 6md6/6md6_rdkit_ligand.pdb +74 -0
  37. 6mhb/6mhb_ligand.mol2 +73 -0
  38. 6mhb/6mhb_ligand.sdf +63 -0
  39. 6mhb/6mhb_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6mhb/6mhb_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6mhb/6mhb_protein_processed_fix.pdb +0 -0
  42. 6mhb/6mhb_rdkit_ligand.pdb +44 -0
  43. 6mhc/6mhc_ligand.mol2 +73 -0
  44. 6mhc/6mhc_ligand.sdf +63 -0
  45. 6mhc/6mhc_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6mhc/6mhc_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6mhc/6mhc_protein_processed_fix.pdb +0 -0
  48. 6mhc/6mhc_rdkit_ligand.pdb +45 -0
  49. 6mhd/6mhd_ligand.mol2 +98 -0
  50. 6mhd/6mhd_ligand.sdf +88 -0
6k3l/6k3l_ligand.mol2 ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:14:38 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
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+ 6k3l_ligand
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+ 36 39 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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+ 1 C1 12.2540 6.0040 -14.0700 C.ar 1 MOL 0.0307
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+ 2 C2 13.2460 5.0930 -13.7200 C.ar 1 MOL 0.0060
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+ 3 C3 14.2550 4.7910 -14.6980 C.ar 1 MOL -0.0500
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+ 4 C4 14.2440 5.3810 -15.9560 C.ar 1 MOL -0.0482
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+ 5 C5 13.2780 6.2690 -16.2610 C.ar 1 MOL 0.0098
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+ 6 C6 12.2560 6.6200 -15.2890 C.ar 1 MOL -0.0344
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+ 7 C7 12.1660 4.8890 -11.5130 C.ar 1 MOL 0.0590
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+ 8 C8 13.2150 4.4930 -12.3990 C.ar 1 MOL 0.0270
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+ 9 N9 11.2780 6.3600 -13.1840 N.ar 1 MOL -0.2833
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+ 10 C10 11.2220 5.8370 -11.9360 C.ar 1 MOL 0.1523
23
+ 11 C11 13.0660 3.3790 -9.8530 C.ar 1 MOL 0.0146
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+ 12 N12 14.0810 3.0500 -10.7170 N.ar 1 MOL -0.2918
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+ 13 C13 14.1490 3.5870 -11.9470 C.ar 1 MOL 0.0250
26
+ 14 C14 12.1210 4.2880 -10.2200 C.ar 1 MOL -0.0185
27
+ 15 N15 10.1200 6.2680 -11.0630 N.pl3 1 MOL -0.2502
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+ 16 C16 9.1100 7.2880 -11.3570 C.ar 1 MOL 0.0673
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+ 17 C17 8.6070 7.4010 -12.5910 C.ar 1 MOL -0.0235
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+ 18 C18 7.5890 8.3680 -12.9090 C.ar 1 MOL 0.0315
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+ 19 C19 7.0720 9.1920 -11.9050 C.ar 1 MOL -0.0590
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+ 20 C20 7.5790 9.0630 -10.6310 C.ar 1 MOL -0.0704
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+ 21 C21 8.6100 8.0910 -10.3380 C.ar 1 MOL -0.0371
34
+ 22 CL22 7.0290 8.4050 -14.5850 Cl 1 MOL -0.0736
35
+ 23 C23 13.3350 6.9060 -17.6120 C.2 1 MOL 0.0635
36
+ 24 O24 14.4490 6.6480 -18.2970 O.co2 1 MOL -0.5602
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+ 25 O25 12.4330 7.6050 -18.0250 O.co2 1 MOL -0.5602
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+ 26 H1 15.0415 4.0878 -14.4489 H 1 MOL 0.0636
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+ 27 H2 15.0056 5.1291 -16.6851 H 1 MOL 0.0629
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+ 28 H3 11.5036 7.3626 -15.5289 H 1 MOL 0.0641
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+ 29 H4 13.0168 2.9135 -8.8753 H 1 MOL 0.0804
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+ 30 H5 14.9627 3.2988 -12.6027 H 1 MOL 0.0861
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+ 31 H6 11.3316 4.5560 -9.5271 H 1 MOL 0.0763
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+ 32 H7 10.0506 5.8030 -10.1465 H 1 MOL 0.2200
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+ 33 H8 8.9757 6.7469 -13.3728 H 1 MOL 0.0546
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+ 34 H9 6.2928 9.9133 -12.1234 H 1 MOL 0.0529
47
+ 35 H10 7.2009 9.6977 -9.8377 H 1 MOL 0.0589
48
+ 36 H11 8.9910 7.9893 -9.3283 H 1 MOL 0.0542
49
+ @<TRIPOS>BOND
50
+ 1 2 1 ar
51
+ 2 1 6 ar
52
+ 3 9 1 ar
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+ 4 2 3 ar
54
+ 5 8 2 ar
55
+ 6 3 4 ar
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+ 7 4 5 ar
57
+ 8 6 5 ar
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+ 9 5 23 1
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+ 10 7 8 ar
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+ 11 7 10 ar
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+ 12 14 7 ar
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+ 13 8 13 ar
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+ 14 10 9 ar
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+ 15 10 15 1
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+ 16 11 12 ar
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+ 17 11 14 ar
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+ 18 12 13 ar
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+ 19 15 16 1
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+ 20 16 17 ar
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+ 21 16 21 ar
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+ 22 17 18 ar
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+ 23 18 19 ar
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+ 24 18 22 1
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+ 25 19 20 ar
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+ 26 20 21 ar
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+ 27 23 24 ar
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+ 28 23 25 ar
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+ 29 3 26 1
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+ 30 4 27 1
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+ 31 6 28 1
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+ 32 11 29 1
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+ 33 13 30 1
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+ 34 14 31 1
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+ 35 15 32 1
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+ 36 17 33 1
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+ 37 19 34 1
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+ 38 20 35 1
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+ 39 21 36 1
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 MOL 1
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+
6k3l/6k3l_ligand.sdf ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ 6k3l_ligand
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+ -I-interpret-
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+
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+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+ 12.2540 6.0040 -14.0700 C 0 0 0 0 0
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+ 13.2460 5.0930 -13.7200 C 0 0 0 0 0
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+ 14.2440 5.3810 -15.9560 C 0 0 0 0 0
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+ 13.2150 4.4930 -12.3990 C 0 0 0 0 0
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+ 11.2780 6.3600 -13.1840 N 0 0 0 0 0
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+ 11.2220 5.8370 -11.9360 C 0 0 0 0 0
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+ 13.0660 3.3790 -9.8530 C 0 0 0 0 0
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+ 14.0810 3.0500 -10.7170 N 0 0 0 0 0
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+ 14.1490 3.5870 -11.9470 C 0 0 0 0 0
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+ 12.1210 4.2880 -10.2200 C 0 0 0 0 0
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+ 10.1200 6.2680 -11.0630 N 0 0 0 0 0
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+ 9.1100 7.2880 -11.3570 C 0 0 0 0 0
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+ 8.6070 7.4010 -12.5910 C 0 0 0 0 0
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+ 7.5890 8.3680 -12.9090 C 0 0 0 0 0
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+ 7.0720 9.1920 -11.9050 C 0 0 0 0 0
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+ 7.5790 9.0630 -10.6310 C 0 0 0 0 0
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+ 8.6100 8.0910 -10.3380 C 0 0 0 0 0
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+ 7.0290 8.4050 -14.5850 Cl 0 0 0 0 0
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+ 13.3350 6.9060 -17.6120 C 0 0 0 0 0
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+ 14.4490 6.6480 -18.2970 O 0 0 0 0 0
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+ 12.4330 7.6050 -18.0250 O 0 0 0 0 0
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+ 15.0458 4.0839 -14.4475 H 0 0 0 0 0
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+ 15.0098 5.1277 -16.6891 H 0 0 0 0 0
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+ 13.0165 2.9109 -8.8699 H 0 0 0 0 0
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+ 14.9672 3.2972 -12.6063 H 0 0 0 0 0
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+ 11.3272 4.5575 -9.5233 H 0 0 0 0 0
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+ 10.0513 5.8075 -10.1554 H 0 0 0 0 0
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+ 8.9778 6.7433 -13.3771 H 0 0 0 0 0
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+ 6.2885 9.9173 -12.1246 H 0 0 0 0 0
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+ 7.1988 9.7012 -9.8333 H 0 0 0 0 0
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+ 8.9931 7.9887 -9.3227 H 0 0 0 0 0
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+ 15.0178 6.0757 -17.7769 H 0 0 0 0 0
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+ 2 1 4 0 0 0
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+ 1 6 4 0 0 0
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+ 9 1 4 0 0 0
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+ 20 35 1 0 0 0
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+ 21 36 1 0 0 0
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+ 24 37 1 0 0 0
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+ M END
83
+ $$$$
6k3l/6k3l_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6k3l/6k3l_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6k3l/6k3l_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6k3l/6k3l_rdkit_ligand.pdb ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6k3l_ligand
2
+ HETATM 1 C1 UNL 1 -1.189 0.433 0.007 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -2.097 -0.613 -0.083 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -3.446 -0.366 -0.126 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.945 0.917 -0.083 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -3.068 1.971 0.006 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -1.723 1.722 0.049 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -0.173 -2.120 -0.079 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -1.546 -1.902 -0.125 1.00 0.00 C
10
+ HETATM 9 N1 UNL 1 0.114 0.215 0.050 1.00 0.00 N
11
+ HETATM 10 C9 UNL 1 0.657 -1.018 0.011 1.00 0.00 C
12
+ HETATM 11 C10 UNL 1 -0.586 -4.455 -0.217 1.00 0.00 C
13
+ HETATM 12 N2 UNL 1 -1.894 -4.215 -0.259 1.00 0.00 N
14
+ HETATM 13 C11 UNL 1 -2.413 -2.965 -0.216 1.00 0.00 C
15
+ HETATM 14 C12 UNL 1 0.314 -3.408 -0.126 1.00 0.00 C
16
+ HETATM 15 N3 UNL 1 2.061 -1.179 0.086 1.00 0.00 N
17
+ HETATM 16 C13 UNL 1 2.990 -0.105 0.072 1.00 0.00 C
18
+ HETATM 17 C14 UNL 1 2.742 1.151 -0.424 1.00 0.00 C
19
+ HETATM 18 C15 UNL 1 3.701 2.171 -0.391 1.00 0.00 C
20
+ HETATM 19 C16 UNL 1 4.946 1.942 0.148 1.00 0.00 C
21
+ HETATM 20 C17 UNL 1 5.215 0.696 0.649 1.00 0.00 C
22
+ HETATM 21 C18 UNL 1 4.272 -0.300 0.614 1.00 0.00 C
23
+ HETATM 22 CL1 UNL 1 3.329 3.753 -1.037 1.00 0.00 CL
24
+ HETATM 23 C19 UNL 1 -3.549 3.365 0.057 1.00 0.00 C
25
+ HETATM 24 O1 UNL 1 -4.898 3.672 0.022 1.00 0.00 O
26
+ HETATM 25 O2 UNL 1 -2.726 4.319 0.136 1.00 0.00 O
27
+ HETATM 26 H1 UNL 1 -4.167 -1.149 -0.194 1.00 0.00 H
28
+ HETATM 27 H2 UNL 1 -5.027 1.116 -0.118 1.00 0.00 H
29
+ HETATM 28 H3 UNL 1 -0.982 2.528 0.119 1.00 0.00 H
30
+ HETATM 29 H4 UNL 1 -0.214 -5.489 -0.255 1.00 0.00 H
31
+ HETATM 30 H5 UNL 1 -3.476 -2.816 -0.252 1.00 0.00 H
32
+ HETATM 31 H6 UNL 1 1.371 -3.622 -0.097 1.00 0.00 H
33
+ HETATM 32 H7 UNL 1 2.462 -2.127 0.160 1.00 0.00 H
34
+ HETATM 33 H8 UNL 1 1.810 1.401 -0.865 1.00 0.00 H
35
+ HETATM 34 H9 UNL 1 5.706 2.725 0.182 1.00 0.00 H
36
+ HETATM 35 H10 UNL 1 6.211 0.521 1.078 1.00 0.00 H
37
+ HETATM 36 H11 UNL 1 4.509 -1.277 1.016 1.00 0.00 H
38
+ HETATM 37 H12 UNL 1 -5.291 4.507 0.484 1.00 0.00 H
39
+ CONECT 1 2 6 6 9
40
+ CONECT 2 3 3 8
41
+ CONECT 3 4 26
42
+ CONECT 4 5 5 27
43
+ CONECT 5 6 23
44
+ CONECT 6 28
45
+ CONECT 7 8 8 10 14
46
+ CONECT 8 13
47
+ CONECT 9 10 10
48
+ CONECT 10 15
49
+ CONECT 11 12 14 14 29
50
+ CONECT 12 13 13
51
+ CONECT 13 30
52
+ CONECT 14 31
53
+ CONECT 15 16 32
54
+ CONECT 16 17 17 21
55
+ CONECT 17 18 33
56
+ CONECT 18 19 19 22
57
+ CONECT 19 20 34
58
+ CONECT 20 21 21 35
59
+ CONECT 21 36
60
+ CONECT 23 24 25 25
61
+ CONECT 24 37
62
+ END
6kjd/6kjd_ligand.mol2 ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:10:56 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6kjd_ligand
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+ 67 68 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
11
+
12
+ @<TRIPOS>ATOM
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+ 1 O1 10.8500 39.7040 11.1860 O.co2 1 LVA -0.5689
14
+ 2 O2 11.1610 37.2020 10.5580 O.3 1 LVA -0.3900
15
+ 3 O3 8.9530 40.1950 12.2090 O.co2 1 LVA -0.5689
16
+ 4 O8 10.1450 38.0880 6.5360 O.3 1 LVA -0.3917
17
+ 5 O4 10.1070 32.2810 6.1940 O.3 1 LVA -0.2712
18
+ 6 C5 6.2290 32.9760 4.2110 C.2 1 LVA -0.0819
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+ 7 C6 7.6620 32.7920 3.8510 C.2 1 LVA -0.0677
20
+ 8 C7 10.0030 37.2310 7.6760 C.3 1 LVA 0.0577
21
+ 9 C8 5.8630 34.0090 4.9770 C.2 1 LVA -0.0815
22
+ 10 C9 8.7690 33.6150 4.4730 C.3 1 LVA 0.0160
23
+ 11 C10 9.6250 39.3710 11.6040 C.2 1 LVA 0.0373
24
+ 12 C11 6.8790 35.0740 5.3640 C.3 1 LVA -0.0129
25
+ 13 C12 8.2500 34.4370 5.6520 C.3 1 LVA -0.0163
26
+ 14 C13 9.7740 37.2880 10.2130 C.3 1 LVA 0.0689
27
+ 15 C14 7.9970 31.8810 2.9380 C.2 1 LVA -0.0920
28
+ 16 C15 10.0430 32.7940 4.8280 C.3 1 LVA 0.0991
29
+ 17 C16 8.9600 36.1690 7.3350 C.3 1 LVA -0.0262
30
+ 18 C17 9.5610 38.0410 8.8990 C.3 1 LVA 0.0008
31
+ 19 C18 9.3050 35.4740 6.0200 C.3 1 LVA -0.0438
32
+ 20 C19 10.2960 31.6840 3.7960 C.3 1 LVA -0.0111
33
+ 21 C20 6.9350 36.1410 4.2670 C.3 1 LVA -0.0519
34
+ 22 C21 9.0490 37.9980 11.3530 C.3 1 LVA 0.0264
35
+ 23 C22 9.4450 31.8100 2.5320 C.3 1 LVA -0.0250
36
+ 24 C23 9.6230 30.6110 1.6100 C.3 1 LVA -0.0555
37
+ 25 C24 11.1350 32.8790 7.1800 C.2 1 LVA 0.2369
38
+ 26 C25 10.8360 33.1030 8.6360 C.3 1 LVA 0.0570
39
+ 27 O26 12.3150 33.2280 6.9770 O.2 1 LVA -0.3701
40
+ 28 C27 12.1530 33.5940 9.2810 C.3 1 LVA -0.0350
41
+ 29 C28 10.3020 31.8200 9.2620 C.3 1 LVA -0.0440
42
+ 30 C29 12.0050 34.1510 10.6870 C.3 1 LVA -0.0629
43
+ 31 H1 11.5171 38.0775 10.6543 H 1 LVA 0.2099
44
+ 32 H2 10.7906 38.7591 6.7242 H 1 LVA 0.2098
45
+ 33 H3 5.4809 32.2710 3.8513 H 1 LVA 0.0405
46
+ 34 H4 10.9655 36.7456 7.8949 H 1 LVA 0.0594
47
+ 35 H5 4.8342 34.0886 5.3252 H 1 LVA 0.0629
48
+ 36 H6 9.0817 34.3374 3.7047 H 1 LVA 0.0452
49
+ 37 H7 6.5364 35.5592 6.2898 H 1 LVA 0.0478
50
+ 38 H8 8.1228 33.7604 6.5099 H 1 LVA 0.0351
51
+ 39 H9 9.3692 36.2712 10.1025 H 1 LVA 0.0612
52
+ 40 H10 7.2534 31.2148 2.5031 H 1 LVA 0.0428
53
+ 41 H11 10.8829 33.4986 4.7385 H 1 LVA 0.0672
54
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 LVA 1
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+
6kjd/6kjd_ligand.sdf ADDED
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+ M END
143
+ $$$$
6kjd/6kjd_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6kjd/6kjd_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6kjd/6kjd_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6kjd/6kjd_rdkit_ligand.pdb ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6kjd_ligand
2
+ HETATM 1 O1 UNL 1 6.192 -2.666 2.734 1.00 0.00 O
3
+ HETATM 2 O2 UNL 1 4.391 -1.642 -1.610 1.00 0.00 O
4
+ HETATM 3 O3 UNL 1 4.078 -3.270 2.256 1.00 0.00 O
5
+ HETATM 4 O4 UNL 1 3.991 0.014 1.286 1.00 0.00 O
6
+ HETATM 5 O5 UNL 1 -2.392 0.061 0.241 1.00 0.00 O
7
+ HETATM 6 C1 UNL 1 -0.352 2.814 -3.287 1.00 0.00 C
8
+ HETATM 7 C2 UNL 1 -1.368 2.637 -2.217 1.00 0.00 C
9
+ HETATM 8 C3 UNL 1 2.924 -0.095 0.326 1.00 0.00 C
10
+ HETATM 9 C4 UNL 1 0.805 2.212 -3.180 1.00 0.00 C
11
+ HETATM 10 C5 UNL 1 -1.204 1.347 -1.476 1.00 0.00 C
12
+ HETATM 11 C6 UNL 1 5.117 -2.734 1.859 1.00 0.00 C
13
+ HETATM 12 C7 UNL 1 1.139 1.345 -2.006 1.00 0.00 C
14
+ HETATM 13 C8 UNL 1 0.185 1.440 -0.879 1.00 0.00 C
15
+ HETATM 14 C9 UNL 1 4.079 -2.220 -0.363 1.00 0.00 C
16
+ HETATM 15 C10 UNL 1 -2.280 3.537 -1.978 1.00 0.00 C
17
+ HETATM 16 C11 UNL 1 -2.350 1.205 -0.578 1.00 0.00 C
18
+ HETATM 17 C12 UNL 1 1.701 0.465 0.959 1.00 0.00 C
19
+ HETATM 18 C13 UNL 1 2.816 -1.609 0.143 1.00 0.00 C
20
+ HETATM 19 C14 UNL 1 0.418 0.539 0.241 1.00 0.00 C
21
+ HETATM 20 C15 UNL 1 -2.737 2.474 0.173 1.00 0.00 C
22
+ HETATM 21 C16 UNL 1 1.168 -0.062 -2.552 1.00 0.00 C
23
+ HETATM 22 C17 UNL 1 5.272 -2.169 0.518 1.00 0.00 C
24
+ HETATM 23 C18 UNL 1 -3.321 3.402 -0.909 1.00 0.00 C
25
+ HETATM 24 C19 UNL 1 -3.493 4.774 -0.293 1.00 0.00 C
26
+ HETATM 25 C20 UNL 1 -3.315 -0.958 0.168 1.00 0.00 C
27
+ HETATM 26 C21 UNL 1 -3.304 -2.138 1.061 1.00 0.00 C
28
+ HETATM 27 O6 UNL 1 -4.206 -0.860 -0.712 1.00 0.00 O
29
+ HETATM 28 C22 UNL 1 -3.438 -1.688 2.508 1.00 0.00 C
30
+ HETATM 29 C23 UNL 1 -2.062 -2.976 0.897 1.00 0.00 C
31
+ HETATM 30 C24 UNL 1 -3.420 -2.937 3.383 1.00 0.00 C
32
+ HETATM 31 H1 UNL 1 6.247 -3.241 3.579 1.00 0.00 H
33
+ HETATM 32 H2 UNL 1 5.381 -1.577 -1.737 1.00 0.00 H
34
+ HETATM 33 H3 UNL 1 3.590 0.009 2.193 1.00 0.00 H
35
+ HETATM 34 H4 UNL 1 -0.632 3.463 -4.131 1.00 0.00 H
36
+ HETATM 35 H5 UNL 1 3.301 0.333 -0.562 1.00 0.00 H
37
+ HETATM 36 H6 UNL 1 1.538 2.323 -3.930 1.00 0.00 H
38
+ HETATM 37 H7 UNL 1 -1.240 0.529 -2.231 1.00 0.00 H
39
+ HETATM 38 H8 UNL 1 2.170 1.730 -1.725 1.00 0.00 H
40
+ HETATM 39 H9 UNL 1 0.259 2.542 -0.533 1.00 0.00 H
41
+ HETATM 40 H10 UNL 1 3.879 -3.329 -0.540 1.00 0.00 H
42
+ HETATM 41 H11 UNL 1 -2.306 4.437 -2.568 1.00 0.00 H
43
+ HETATM 42 H12 UNL 1 -3.245 1.052 -1.277 1.00 0.00 H
44
+ HETATM 43 H13 UNL 1 1.991 1.482 1.394 1.00 0.00 H
45
+ HETATM 44 H14 UNL 1 1.584 -0.137 1.934 1.00 0.00 H
46
+ HETATM 45 H15 UNL 1 2.534 -2.054 1.127 1.00 0.00 H
47
+ HETATM 46 H16 UNL 1 2.005 -1.879 -0.541 1.00 0.00 H
48
+ HETATM 47 H17 UNL 1 -0.369 0.676 1.067 1.00 0.00 H
49
+ HETATM 48 H18 UNL 1 0.176 -0.557 -0.031 1.00 0.00 H
50
+ HETATM 49 H19 UNL 1 -3.588 2.198 0.828 1.00 0.00 H
51
+ HETATM 50 H20 UNL 1 -1.900 2.945 0.686 1.00 0.00 H
52
+ HETATM 51 H21 UNL 1 0.786 -0.111 -3.619 1.00 0.00 H
53
+ HETATM 52 H22 UNL 1 0.494 -0.759 -2.008 1.00 0.00 H
54
+ HETATM 53 H23 UNL 1 2.219 -0.366 -2.585 1.00 0.00 H
55
+ HETATM 54 H24 UNL 1 6.066 -2.809 -0.020 1.00 0.00 H
56
+ HETATM 55 H25 UNL 1 5.770 -1.180 0.602 1.00 0.00 H
57
+ HETATM 56 H26 UNL 1 -4.273 3.024 -1.283 1.00 0.00 H
58
+ HETATM 57 H27 UNL 1 -2.520 5.284 -0.163 1.00 0.00 H
59
+ HETATM 58 H28 UNL 1 -4.066 4.680 0.656 1.00 0.00 H
60
+ HETATM 59 H29 UNL 1 -4.092 5.410 -0.982 1.00 0.00 H
61
+ HETATM 60 H30 UNL 1 -4.191 -2.755 0.820 1.00 0.00 H
62
+ HETATM 61 H31 UNL 1 -2.593 -1.035 2.795 1.00 0.00 H
63
+ HETATM 62 H32 UNL 1 -4.371 -1.135 2.660 1.00 0.00 H
64
+ HETATM 63 H33 UNL 1 -2.363 -4.032 1.156 1.00 0.00 H
65
+ HETATM 64 H34 UNL 1 -1.256 -2.720 1.595 1.00 0.00 H
66
+ HETATM 65 H35 UNL 1 -1.686 -3.015 -0.131 1.00 0.00 H
67
+ HETATM 66 H36 UNL 1 -3.474 -2.588 4.433 1.00 0.00 H
68
+ HETATM 67 H37 UNL 1 -2.529 -3.531 3.156 1.00 0.00 H
69
+ HETATM 68 H38 UNL 1 -4.328 -3.548 3.204 1.00 0.00 H
70
+ CONECT 1 11 31
71
+ CONECT 2 14 32
72
+ CONECT 3 11 11
73
+ CONECT 4 8 33
74
+ CONECT 5 16 25
75
+ CONECT 6 7 9 9 34
76
+ CONECT 7 10 15 15
77
+ CONECT 8 17 18 35
78
+ CONECT 9 12 36
79
+ CONECT 10 13 16 37
80
+ CONECT 11 22
81
+ CONECT 12 13 21 38
82
+ CONECT 13 19 39
83
+ CONECT 14 18 22 40
84
+ CONECT 15 23 41
85
+ CONECT 16 20 42
86
+ CONECT 17 19 43 44
87
+ CONECT 18 45 46
88
+ CONECT 19 47 48
89
+ CONECT 20 23 49 50
90
+ CONECT 21 51 52 53
91
+ CONECT 22 54 55
92
+ CONECT 23 24 56
93
+ CONECT 24 57 58 59
94
+ CONECT 25 26 27 27
95
+ CONECT 26 28 29 60
96
+ CONECT 28 30 61 62
97
+ CONECT 29 63 64 65
98
+ CONECT 30 66 67 68
99
+ END
6kjf/6kjf_ligand.mol2 ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:10:56 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6kjf_ligand
7
+ 70 71 1 0 0
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+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1A -9.4830 38.3300 -13.0740 O.co2 1 SIM -0.5689
14
+ 2 O1B -10.5950 39.7270 -11.7780 O.co2 1 SIM -0.5689
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+ 3 O3 -11.0390 38.0490 -10.2740 O.3 1 SIM -0.3900
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+ 4 O5 -10.2470 38.5670 -6.3200 O.3 1 SIM -0.3917
17
+ 5 O14 -10.1130 32.9420 -5.8620 O.3 1 SIM -0.2717
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+ 6 O18 -12.2120 34.0970 -5.9450 O.2 1 SIM -0.3120
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+ 7 C1 -9.6480 38.8210 -11.9800 C.2 1 SIM 0.0373
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+ 8 C2 -8.7930 38.4070 -10.8350 C.3 1 SIM 0.0264
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+ 9 C3 -9.7300 37.8100 -9.8240 C.3 1 SIM 0.0689
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+ 10 C4 -9.5430 38.5420 -8.5260 C.3 1 SIM 0.0008
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+ 11 C5 -9.9960 37.6970 -7.3890 C.3 1 SIM 0.0577
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+ 14 C8 -8.2180 35.0000 -5.4060 C.3 1 SIM -0.0163
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+ 15 C9 -6.8670 35.6150 -5.1100 C.3 1 SIM -0.0129
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+ 16 C10 -5.8790 34.5550 -4.7810 C.2 1 SIM -0.0815
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+ 17 C11 -6.2750 33.4770 -4.1870 C.2 1 SIM -0.0819
30
+ 18 C12 -7.6260 33.3440 -3.6720 C.2 1 SIM -0.0677
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+ 19 C17 -7.9020 32.5050 -2.7040 C.2 1 SIM -0.0920
32
+ 20 C16 -9.3230 32.3680 -2.2900 C.3 1 SIM -0.0250
33
+ 21 C15 -10.2250 32.2940 -3.5110 C.3 1 SIM -0.0112
34
+ 22 C14 -9.9890 33.3830 -4.5310 C.3 1 SIM 0.0982
35
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6kjf/6kjf_ligand.sdf ADDED
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+ M END
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+ $$$$
6kjf/6kjf_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6kjf/6kjf_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6kjf/6kjf_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6kjf/6kjf_rdkit_ligand.pdb ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6kjf_ligand
2
+ HETATM 1 O1 UNL 1 6.434 2.916 -1.467 1.00 0.00 O
3
+ HETATM 2 O2 UNL 1 5.626 3.621 0.531 1.00 0.00 O
4
+ HETATM 3 O3 UNL 1 6.234 -0.465 1.710 1.00 0.00 O
5
+ HETATM 4 O4 UNL 1 2.946 2.151 0.776 1.00 0.00 O
6
+ HETATM 5 O5 UNL 1 -2.498 -0.276 0.291 1.00 0.00 O
7
+ HETATM 6 O6 UNL 1 -1.862 1.824 0.853 1.00 0.00 O
8
+ HETATM 7 C1 UNL 1 6.242 2.661 -0.250 1.00 0.00 C
9
+ HETATM 8 C2 UNL 1 6.649 1.390 0.361 1.00 0.00 C
10
+ HETATM 9 C3 UNL 1 5.609 0.741 1.206 1.00 0.00 C
11
+ HETATM 10 C4 UNL 1 4.395 0.229 0.503 1.00 0.00 C
12
+ HETATM 11 C5 UNL 1 3.494 1.226 -0.121 1.00 0.00 C
13
+ HETATM 12 C6 UNL 1 2.408 0.509 -0.893 1.00 0.00 C
14
+ HETATM 13 C7 UNL 1 1.484 -0.224 0.011 1.00 0.00 C
15
+ HETATM 14 C8 UNL 1 0.386 -0.924 -0.767 1.00 0.00 C
16
+ HETATM 15 C9 UNL 1 1.005 -1.906 -1.720 1.00 0.00 C
17
+ HETATM 16 C10 UNL 1 0.016 -2.737 -2.434 1.00 0.00 C
18
+ HETATM 17 C11 UNL 1 -1.081 -3.122 -1.848 1.00 0.00 C
19
+ HETATM 18 C12 UNL 1 -1.326 -2.712 -0.444 1.00 0.00 C
20
+ HETATM 19 C13 UNL 1 -2.288 -3.280 0.242 1.00 0.00 C
21
+ HETATM 20 C14 UNL 1 -2.580 -2.917 1.639 1.00 0.00 C
22
+ HETATM 21 C15 UNL 1 -1.987 -1.642 2.119 1.00 0.00 C
23
+ HETATM 22 C16 UNL 1 -1.409 -0.779 1.000 1.00 0.00 C
24
+ HETATM 23 C17 UNL 1 -0.502 -1.672 0.193 1.00 0.00 C
25
+ HETATM 24 C18 UNL 1 1.970 -2.842 -1.026 1.00 0.00 C
26
+ HETATM 25 C19 UNL 1 -2.687 1.095 0.248 1.00 0.00 C
27
+ HETATM 26 C20 UNL 1 -3.841 1.706 -0.496 1.00 0.00 C
28
+ HETATM 27 C21 UNL 1 -3.752 3.199 -0.366 1.00 0.00 C
29
+ HETATM 28 C22 UNL 1 -4.900 3.849 -1.105 1.00 0.00 C
30
+ HETATM 29 C23 UNL 1 -3.721 1.286 -1.929 1.00 0.00 C
31
+ HETATM 30 C24 UNL 1 -5.158 1.281 0.119 1.00 0.00 C
32
+ HETATM 31 C25 UNL 1 -4.100 -2.935 1.768 1.00 0.00 C
33
+ HETATM 32 H1 UNL 1 5.351 4.497 0.104 1.00 0.00 H
34
+ HETATM 33 H2 UNL 1 6.643 -0.862 0.896 1.00 0.00 H
35
+ HETATM 34 H3 UNL 1 2.862 3.014 0.284 1.00 0.00 H
36
+ HETATM 35 H4 UNL 1 7.112 0.691 -0.375 1.00 0.00 H
37
+ HETATM 36 H5 UNL 1 7.516 1.646 1.047 1.00 0.00 H
38
+ HETATM 37 H6 UNL 1 5.403 1.335 2.104 1.00 0.00 H
39
+ HETATM 38 H7 UNL 1 3.816 -0.375 1.241 1.00 0.00 H
40
+ HETATM 39 H8 UNL 1 4.734 -0.477 -0.294 1.00 0.00 H
41
+ HETATM 40 H9 UNL 1 4.065 1.790 -0.923 1.00 0.00 H
42
+ HETATM 41 H10 UNL 1 2.971 -0.178 -1.592 1.00 0.00 H
43
+ HETATM 42 H11 UNL 1 1.812 1.224 -1.516 1.00 0.00 H
44
+ HETATM 43 H12 UNL 1 2.000 -0.898 0.694 1.00 0.00 H
45
+ HETATM 44 H13 UNL 1 0.971 0.550 0.641 1.00 0.00 H
46
+ HETATM 45 H14 UNL 1 -0.169 -0.174 -1.325 1.00 0.00 H
47
+ HETATM 46 H15 UNL 1 1.616 -1.375 -2.503 1.00 0.00 H
48
+ HETATM 47 H16 UNL 1 0.212 -3.025 -3.455 1.00 0.00 H
49
+ HETATM 48 H17 UNL 1 -1.788 -3.726 -2.386 1.00 0.00 H
50
+ HETATM 49 H18 UNL 1 -2.894 -4.040 -0.220 1.00 0.00 H
51
+ HETATM 50 H19 UNL 1 -2.231 -3.737 2.312 1.00 0.00 H
52
+ HETATM 51 H20 UNL 1 -2.830 -1.025 2.550 1.00 0.00 H
53
+ HETATM 52 H21 UNL 1 -1.223 -1.822 2.898 1.00 0.00 H
54
+ HETATM 53 H22 UNL 1 -0.813 0.013 1.459 1.00 0.00 H
55
+ HETATM 54 H23 UNL 1 0.169 -2.190 0.933 1.00 0.00 H
56
+ HETATM 55 H24 UNL 1 2.803 -2.325 -0.541 1.00 0.00 H
57
+ HETATM 56 H25 UNL 1 2.401 -3.503 -1.811 1.00 0.00 H
58
+ HETATM 57 H26 UNL 1 1.476 -3.502 -0.288 1.00 0.00 H
59
+ HETATM 58 H27 UNL 1 -3.835 3.497 0.702 1.00 0.00 H
60
+ HETATM 59 H28 UNL 1 -2.802 3.584 -0.784 1.00 0.00 H
61
+ HETATM 60 H29 UNL 1 -5.281 3.119 -1.830 1.00 0.00 H
62
+ HETATM 61 H30 UNL 1 -5.729 4.082 -0.407 1.00 0.00 H
63
+ HETATM 62 H31 UNL 1 -4.566 4.798 -1.563 1.00 0.00 H
64
+ HETATM 63 H32 UNL 1 -3.157 2.072 -2.473 1.00 0.00 H
65
+ HETATM 64 H33 UNL 1 -4.732 1.152 -2.380 1.00 0.00 H
66
+ HETATM 65 H34 UNL 1 -3.154 0.315 -1.979 1.00 0.00 H
67
+ HETATM 66 H35 UNL 1 -5.010 0.815 1.122 1.00 0.00 H
68
+ HETATM 67 H36 UNL 1 -5.830 2.149 0.291 1.00 0.00 H
69
+ HETATM 68 H37 UNL 1 -5.677 0.606 -0.577 1.00 0.00 H
70
+ HETATM 69 H38 UNL 1 -4.565 -2.448 0.868 1.00 0.00 H
71
+ HETATM 70 H39 UNL 1 -4.400 -4.005 1.720 1.00 0.00 H
72
+ HETATM 71 H40 UNL 1 -4.457 -2.514 2.706 1.00 0.00 H
73
+ CONECT 1 7 7
74
+ CONECT 2 7 32
75
+ CONECT 3 9 33
76
+ CONECT 4 11 34
77
+ CONECT 5 22 25
78
+ CONECT 6 25 25
79
+ CONECT 7 8
80
+ CONECT 8 9 35 36
81
+ CONECT 9 10 37
82
+ CONECT 10 11 38 39
83
+ CONECT 11 12 40
84
+ CONECT 12 13 41 42
85
+ CONECT 13 14 43 44
86
+ CONECT 14 15 23 45
87
+ CONECT 15 16 24 46
88
+ CONECT 16 17 17 47
89
+ CONECT 17 18 48
90
+ CONECT 18 19 19 23
91
+ CONECT 19 20 49
92
+ CONECT 20 21 31 50
93
+ CONECT 21 22 51 52
94
+ CONECT 22 23 53
95
+ CONECT 23 54
96
+ CONECT 24 55 56 57
97
+ CONECT 25 26
98
+ CONECT 26 27 29 30
99
+ CONECT 27 28 58 59
100
+ CONECT 28 60 61 62
101
+ CONECT 29 63 64 65
102
+ CONECT 30 66 67 68
103
+ CONECT 31 69 70 71
104
+ END
6kqi/6kqi_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:10:56 2021
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+ ###
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6kqi/6kqi_ligand.sdf ADDED
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+ M END
141
+ $$$$
6kqi/6kqi_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6kqi/6kqi_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6kqi/6kqi_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6kqi/6kqi_rdkit_ligand.pdb ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6kqi_ligand
2
+ HETATM 1 C1 UNL 1 6.290 -3.665 -0.239 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 6.429 -2.326 0.455 1.00 0.00 C
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+ HETATM 3 C3 UNL 1 5.469 -1.310 -0.132 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 5.685 -0.013 0.626 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 4.754 1.075 0.098 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 3.300 0.637 0.273 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 2.453 1.768 -0.273 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 2.813 1.953 -1.724 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 2.806 3.044 0.461 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 0.994 1.475 -0.093 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 0.535 0.337 0.488 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 -0.836 0.136 0.621 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 -1.753 1.061 0.180 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 -3.195 0.887 0.310 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 -3.601 1.391 1.679 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 -5.113 1.496 1.760 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 -5.741 0.890 0.529 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 -5.173 -0.479 0.213 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 -3.669 -0.562 0.203 1.00 0.00 C
21
+ HETATM 20 C20 UNL 1 -3.160 -1.176 -1.049 1.00 0.00 C
22
+ HETATM 21 C21 UNL 1 -3.473 -2.595 -1.269 1.00 0.00 C
23
+ HETATM 22 C22 UNL 1 -4.892 -3.042 -1.389 1.00 0.00 C
24
+ HETATM 23 C23 UNL 1 -1.266 2.208 -0.406 1.00 0.00 C
25
+ HETATM 24 C24 UNL 1 0.107 2.423 -0.546 1.00 0.00 C
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+ HETATM 25 O1 UNL 1 -5.613 0.907 2.902 1.00 0.00 O
27
+ HETATM 26 O2 UNL 1 -4.906 -4.464 -1.645 1.00 0.00 O
28
+ HETATM 27 O3 UNL 1 -2.095 3.211 -0.888 1.00 0.00 O
29
+ HETATM 28 H1 UNL 1 7.195 -4.284 -0.124 1.00 0.00 H
30
+ HETATM 29 H2 UNL 1 5.450 -4.202 0.233 1.00 0.00 H
31
+ HETATM 30 H3 UNL 1 6.048 -3.526 -1.310 1.00 0.00 H
32
+ HETATM 31 H4 UNL 1 7.480 -1.973 0.310 1.00 0.00 H
33
+ HETATM 32 H5 UNL 1 6.273 -2.426 1.545 1.00 0.00 H
34
+ HETATM 33 H6 UNL 1 4.444 -1.716 0.044 1.00 0.00 H
35
+ HETATM 34 H7 UNL 1 5.647 -1.213 -1.209 1.00 0.00 H
36
+ HETATM 35 H8 UNL 1 5.461 -0.219 1.692 1.00 0.00 H
37
+ HETATM 36 H9 UNL 1 6.740 0.277 0.448 1.00 0.00 H
38
+ HETATM 37 H10 UNL 1 4.972 1.305 -0.954 1.00 0.00 H
39
+ HETATM 38 H11 UNL 1 4.893 1.975 0.707 1.00 0.00 H
40
+ HETATM 39 H12 UNL 1 3.066 -0.256 -0.330 1.00 0.00 H
41
+ HETATM 40 H13 UNL 1 3.041 0.491 1.322 1.00 0.00 H
42
+ HETATM 41 H14 UNL 1 3.587 2.756 -1.871 1.00 0.00 H
43
+ HETATM 42 H15 UNL 1 1.953 2.223 -2.353 1.00 0.00 H
44
+ HETATM 43 H16 UNL 1 3.248 1.023 -2.172 1.00 0.00 H
45
+ HETATM 44 H17 UNL 1 3.167 2.833 1.506 1.00 0.00 H
46
+ HETATM 45 H18 UNL 1 3.630 3.598 -0.035 1.00 0.00 H
47
+ HETATM 46 H19 UNL 1 1.930 3.726 0.458 1.00 0.00 H
48
+ HETATM 47 H20 UNL 1 1.255 -0.403 0.841 1.00 0.00 H
49
+ HETATM 48 H21 UNL 1 -1.170 -0.793 1.093 1.00 0.00 H
50
+ HETATM 49 H22 UNL 1 -3.708 1.483 -0.447 1.00 0.00 H
51
+ HETATM 50 H23 UNL 1 -3.288 0.632 2.416 1.00 0.00 H
52
+ HETATM 51 H24 UNL 1 -3.071 2.325 1.874 1.00 0.00 H
53
+ HETATM 52 H25 UNL 1 -5.363 2.570 1.776 1.00 0.00 H
54
+ HETATM 53 H26 UNL 1 -5.720 1.574 -0.336 1.00 0.00 H
55
+ HETATM 54 H27 UNL 1 -6.813 0.725 0.769 1.00 0.00 H
56
+ HETATM 55 H28 UNL 1 -5.529 -0.706 -0.807 1.00 0.00 H
57
+ HETATM 56 H29 UNL 1 -5.624 -1.223 0.910 1.00 0.00 H
58
+ HETATM 57 H30 UNL 1 -3.363 -1.145 1.099 1.00 0.00 H
59
+ HETATM 58 H31 UNL 1 -3.633 -0.596 -1.903 1.00 0.00 H
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+ HETATM 59 H32 UNL 1 -2.051 -0.997 -1.159 1.00 0.00 H
61
+ HETATM 60 H33 UNL 1 -3.007 -3.260 -0.461 1.00 0.00 H
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+ ATOM 22 CD GLU A 3 -8.015 18.689 143.478 1.00 0.00 C
24
+ ATOM 23 OE1 GLU A 3 -7.863 18.568 142.241 1.00 0.00 O
25
+ ATOM 24 OE2 GLU A 3 -9.127 18.571 144.041 1.00 0.00 O
26
+ ATOM 25 N GLU A 4 -6.737 19.566 148.897 1.00 0.00 N
27
+ ATOM 26 CA GLU A 4 -7.149 20.119 150.184 1.00 0.00 C
28
+ ATOM 27 C GLU A 4 -5.997 20.849 150.866 1.00 0.00 C
29
+ ATOM 28 CB GLU A 4 -7.683 19.012 151.097 1.00 0.00 C
30
+ ATOM 29 O GLU A 4 -6.165 21.971 151.350 1.00 0.00 O
31
+ ATOM 30 CG GLU A 4 -8.508 19.526 152.269 1.00 0.00 C
32
+ ATOM 31 CD GLU A 4 -9.244 18.424 153.014 1.00 0.00 C
33
+ ATOM 32 OE1 GLU A 4 -10.153 18.737 153.815 1.00 0.00 O
34
+ ATOM 33 OE2 GLU A 4 -8.909 17.239 152.793 1.00 0.00 O
35
+ ATOM 34 N GLN A 5 -4.820 20.290 150.838 1.00 0.00 N
36
+ ATOM 35 CA GLN A 5 -3.632 20.908 151.418 1.00 0.00 C
37
+ ATOM 36 C GLN A 5 -3.258 22.188 150.675 1.00 0.00 C
38
+ ATOM 37 CB GLN A 5 -2.456 19.930 151.405 1.00 0.00 C
39
+ ATOM 38 O GLN A 5 -2.936 23.202 151.298 1.00 0.00 O
40
+ ATOM 39 CG GLN A 5 -2.584 18.801 152.417 1.00 0.00 C
41
+ ATOM 40 CD GLN A 5 -1.500 17.751 152.266 1.00 0.00 C
42
+ ATOM 41 NE2 GLN A 5 -0.883 17.370 153.379 1.00 0.00 N
43
+ ATOM 42 OE1 GLN A 5 -1.219 17.286 151.156 1.00 0.00 O
44
+ ATOM 43 N ILE A 6 -3.364 22.135 149.364 1.00 0.00 N
45
+ ATOM 44 CA ILE A 6 -3.058 23.303 148.544 1.00 0.00 C
46
+ ATOM 45 C ILE A 6 -4.042 24.427 148.859 1.00 0.00 C
47
+ ATOM 46 CB ILE A 6 -3.101 22.962 147.037 1.00 0.00 C
48
+ ATOM 47 O ILE A 6 -3.652 25.593 148.959 1.00 0.00 O
49
+ ATOM 48 CG1 ILE A 6 -2.012 21.939 146.691 1.00 0.00 C
50
+ ATOM 49 CG2 ILE A 6 -2.949 24.230 146.192 1.00 0.00 C
51
+ ATOM 50 CD1 ILE A 6 -2.086 21.416 145.263 1.00 0.00 C
52
+ ATOM 51 N ALA A 7 -5.301 24.025 149.043 1.00 0.00 N
53
+ ATOM 52 CA ALA A 7 -6.323 25.010 149.390 1.00 0.00 C
54
+ ATOM 53 C ALA A 7 -6.037 25.640 150.749 1.00 0.00 C
55
+ ATOM 54 CB ALA A 7 -7.706 24.364 149.387 1.00 0.00 C
56
+ ATOM 55 O ALA A 7 -6.155 26.857 150.914 1.00 0.00 O
57
+ ATOM 56 N GLU A 8 -5.661 24.837 151.695 1.00 0.00 N
58
+ ATOM 57 CA GLU A 8 -5.297 25.320 153.023 1.00 0.00 C
59
+ ATOM 58 C GLU A 8 -4.098 26.263 152.959 1.00 0.00 C
60
+ ATOM 59 CB GLU A 8 -4.993 24.144 153.957 1.00 0.00 C
61
+ ATOM 60 O GLU A 8 -4.099 27.319 153.594 1.00 0.00 O
62
+ ATOM 61 CG GLU A 8 -6.234 23.411 154.446 1.00 0.00 C
63
+ ATOM 62 CD GLU A 8 -5.915 22.228 155.346 1.00 0.00 C
64
+ ATOM 63 OE1 GLU A 8 -6.856 21.611 155.893 1.00 0.00 O
65
+ ATOM 64 OE2 GLU A 8 -4.713 21.916 155.506 1.00 0.00 O
66
+ ATOM 65 N PHE A 9 -3.170 25.979 152.130 1.00 0.00 N
67
+ ATOM 66 CA PHE A 9 -1.982 26.814 152.002 1.00 0.00 C
68
+ ATOM 67 C PHE A 9 -2.313 28.118 151.286 1.00 0.00 C
69
+ ATOM 68 CB PHE A 9 -0.876 26.068 151.251 1.00 0.00 C
70
+ ATOM 69 O PHE A 9 -1.751 29.168 151.605 1.00 0.00 O
71
+ ATOM 70 CG PHE A 9 -0.275 24.929 152.029 1.00 0.00 C
72
+ ATOM 71 CD1 PHE A 9 -0.148 25.004 153.411 1.00 0.00 C
73
+ ATOM 72 CD2 PHE A 9 0.163 23.782 151.379 1.00 0.00 C
74
+ ATOM 73 CE1 PHE A 9 0.408 23.950 154.134 1.00 0.00 C
75
+ ATOM 74 CE2 PHE A 9 0.719 22.726 152.095 1.00 0.00 C
76
+ ATOM 75 CZ PHE A 9 0.842 22.813 153.472 1.00 0.00 C
77
+ ATOM 76 N LYS A 10 -3.216 27.984 150.364 1.00 0.00 N
78
+ ATOM 77 CA LYS A 10 -3.672 29.192 149.681 1.00 0.00 C
79
+ ATOM 78 C LYS A 10 -4.348 30.152 150.655 1.00 0.00 C
80
+ ATOM 79 CB LYS A 10 -4.631 28.836 148.545 1.00 0.00 C
81
+ ATOM 80 O LYS A 10 -4.121 31.363 150.599 1.00 0.00 O
82
+ ATOM 81 CG LYS A 10 -4.889 29.979 147.573 1.00 0.00 C
83
+ ATOM 82 CD LYS A 10 -5.724 29.522 146.384 1.00 0.00 C
84
+ ATOM 83 CE LYS A 10 -5.967 30.659 145.400 1.00 0.00 C
85
+ ATOM 84 NZ LYS A 10 -6.769 30.213 144.223 1.00 0.00 N
86
+ ATOM 85 N GLU A 11 -5.140 29.571 151.536 1.00 0.00 N
87
+ ATOM 86 CA GLU A 11 -5.766 30.378 152.579 1.00 0.00 C
88
+ ATOM 87 C GLU A 11 -4.721 30.978 153.515 1.00 0.00 C
89
+ ATOM 88 CB GLU A 11 -6.769 29.541 153.378 1.00 0.00 C
90
+ ATOM 89 O GLU A 11 -4.765 32.171 153.819 1.00 0.00 O
91
+ ATOM 90 CG GLU A 11 -7.784 30.369 154.151 1.00 0.00 C
92
+ ATOM 91 CD GLU A 11 -8.923 29.541 154.723 1.00 0.00 C
93
+ ATOM 92 OE1 GLU A 11 -9.824 30.116 155.377 1.00 0.00 O
94
+ ATOM 93 OE2 GLU A 11 -8.916 28.307 154.518 1.00 0.00 O
95
+ ATOM 94 N ALA A 12 -3.790 30.224 153.913 1.00 0.00 N
96
+ ATOM 95 CA ALA A 12 -2.695 30.683 154.764 1.00 0.00 C
97
+ ATOM 96 C ALA A 12 -1.869 31.757 154.062 1.00 0.00 C
98
+ ATOM 97 CB ALA A 12 -1.805 29.509 155.166 1.00 0.00 C
99
+ ATOM 98 O ALA A 12 -1.542 32.786 154.658 1.00 0.00 O
100
+ ATOM 99 N PHE A 13 -1.599 31.553 152.783 1.00 0.00 N
101
+ ATOM 100 CA PHE A 13 -0.867 32.514 151.967 1.00 0.00 C
102
+ ATOM 101 C PHE A 13 -1.604 33.847 151.908 1.00 0.00 C
103
+ ATOM 102 CB PHE A 13 -0.658 31.969 150.551 1.00 0.00 C
104
+ ATOM 103 O PHE A 13 -0.998 34.906 152.081 1.00 0.00 O
105
+ ATOM 104 CG PHE A 13 0.242 32.822 149.697 1.00 0.00 C
106
+ ATOM 105 CD1 PHE A 13 -0.291 33.748 148.810 1.00 0.00 C
107
+ ATOM 106 CD2 PHE A 13 1.623 32.698 149.785 1.00 0.00 C
108
+ ATOM 107 CE1 PHE A 13 0.539 34.540 148.020 1.00 0.00 C
109
+ ATOM 108 CE2 PHE A 13 2.459 33.486 148.998 1.00 0.00 C
110
+ ATOM 109 CZ PHE A 13 1.915 34.405 148.116 1.00 0.00 C
111
+ ATOM 110 N SER A 14 -2.897 33.758 151.763 1.00 0.00 N
112
+ ATOM 111 CA SER A 14 -3.725 34.959 151.694 1.00 0.00 C
113
+ ATOM 112 C SER A 14 -3.702 35.722 153.014 1.00 0.00 C
114
+ ATOM 113 CB SER A 14 -5.164 34.597 151.329 1.00 0.00 C
115
+ ATOM 114 O SER A 14 -3.877 36.942 153.034 1.00 0.00 O
116
+ ATOM 115 OG SER A 14 -5.220 33.975 150.056 1.00 0.00 O
117
+ ATOM 116 N LEU A 15 -3.481 35.013 154.144 1.00 0.00 N
118
+ ATOM 117 CA LEU A 15 -3.362 35.641 155.455 1.00 0.00 C
119
+ ATOM 118 C LEU A 15 -2.046 36.402 155.576 1.00 0.00 C
120
+ ATOM 119 CB LEU A 15 -3.460 34.589 156.563 1.00 0.00 C
121
+ ATOM 120 O LEU A 15 -1.966 37.402 156.293 1.00 0.00 O
122
+ ATOM 121 CG LEU A 15 -4.861 34.062 156.877 1.00 0.00 C
123
+ ATOM 122 CD1 LEU A 15 -4.774 32.769 157.680 1.00 0.00 C
124
+ ATOM 123 CD2 LEU A 15 -5.671 35.113 157.630 1.00 0.00 C
125
+ ATOM 124 N PHE A 16 -1.047 35.936 154.818 1.00 0.00 N
126
+ ATOM 125 CA PHE A 16 0.264 36.577 154.827 1.00 0.00 C
127
+ ATOM 126 C PHE A 16 0.319 37.709 153.808 1.00 0.00 C
128
+ ATOM 127 CB PHE A 16 1.365 35.553 154.537 1.00 0.00 C
129
+ ATOM 128 O PHE A 16 0.881 38.771 154.084 1.00 0.00 O
130
+ ATOM 129 CG PHE A 16 1.630 34.607 155.675 1.00 0.00 C
131
+ ATOM 130 CD1 PHE A 16 2.502 34.956 156.700 1.00 0.00 C
132
+ ATOM 131 CD2 PHE A 16 1.008 33.366 155.722 1.00 0.00 C
133
+ ATOM 132 CE1 PHE A 16 2.749 34.081 157.756 1.00 0.00 C
134
+ ATOM 133 CE2 PHE A 16 1.251 32.487 156.773 1.00 0.00 C
135
+ ATOM 134 CZ PHE A 16 2.122 32.846 157.789 1.00 0.00 C
136
+ ATOM 135 N ASP A 17 -0.213 37.381 152.630 1.00 0.00 N
137
+ ATOM 136 CA ASP A 17 -0.304 38.366 151.556 1.00 0.00 C
138
+ ATOM 137 C ASP A 17 -1.460 39.334 151.796 1.00 0.00 C
139
+ ATOM 138 CB ASP A 17 -0.472 37.671 150.203 1.00 0.00 C
140
+ ATOM 139 O ASP A 17 -2.542 39.172 151.226 1.00 0.00 O
141
+ ATOM 140 CG ASP A 17 -0.467 38.640 149.034 1.00 0.00 C
142
+ ATOM 141 OD1 ASP A 17 -0.109 39.823 149.223 1.00 0.00 O
143
+ ATOM 142 OD2 ASP A 17 -0.827 38.218 147.914 1.00 0.00 O
144
+ ATOM 143 N LYS A 18 -1.270 40.395 152.518 1.00 0.00 N
145
+ ATOM 144 CA LYS A 18 -2.327 41.304 152.954 1.00 0.00 C
146
+ ATOM 145 C LYS A 18 -2.736 42.249 151.828 1.00 0.00 C
147
+ ATOM 146 CB LYS A 18 -1.874 42.108 154.175 1.00 0.00 C
148
+ ATOM 147 O LYS A 18 -3.882 42.702 151.777 1.00 0.00 O
149
+ ATOM 148 CG LYS A 18 -1.753 41.283 155.448 1.00 0.00 C
150
+ ATOM 149 CD LYS A 18 -2.431 41.970 156.626 1.00 0.00 C
151
+ ATOM 150 CE LYS A 18 -2.372 41.113 157.883 1.00 0.00 C
152
+ ATOM 151 NZ LYS A 18 -3.096 41.752 159.023 1.00 0.00 N
153
+ ATOM 152 N ASP A 19 -1.763 42.467 151.002 1.00 0.00 N
154
+ ATOM 153 CA ASP A 19 -2.075 43.394 149.918 1.00 0.00 C
155
+ ATOM 154 C ASP A 19 -2.567 42.645 148.681 1.00 0.00 C
156
+ ATOM 155 CB ASP A 19 -0.849 44.241 149.568 1.00 0.00 C
157
+ ATOM 156 O ASP A 19 -3.147 43.248 147.775 1.00 0.00 O
158
+ ATOM 157 CG ASP A 19 0.355 43.406 149.169 1.00 0.00 C
159
+ ATOM 158 OD1 ASP A 19 0.212 42.178 148.984 1.00 0.00 O
160
+ ATOM 159 OD2 ASP A 19 1.458 43.981 149.040 1.00 0.00 O
161
+ ATOM 160 N GLY A 20 -2.450 41.317 148.584 1.00 0.00 N
162
+ ATOM 161 CA GLY A 20 -2.972 40.445 147.544 1.00 0.00 C
163
+ ATOM 162 C GLY A 20 -2.205 40.548 146.239 1.00 0.00 C
164
+ ATOM 163 O GLY A 20 -2.779 40.379 145.161 1.00 0.00 O
165
+ ATOM 164 N ASP A 21 -0.915 40.900 146.303 1.00 0.00 N
166
+ ATOM 165 CA ASP A 21 -0.107 41.057 145.099 1.00 0.00 C
167
+ ATOM 166 C ASP A 21 0.489 39.723 144.658 1.00 0.00 C
168
+ ATOM 167 CB ASP A 21 1.007 42.081 145.329 1.00 0.00 C
169
+ ATOM 168 O ASP A 21 1.068 39.623 143.573 1.00 0.00 O
170
+ ATOM 169 CG ASP A 21 2.020 41.631 146.367 1.00 0.00 C
171
+ ATOM 170 OD1 ASP A 21 1.784 40.608 147.047 1.00 0.00 O
172
+ ATOM 171 OD2 ASP A 21 3.061 42.306 146.510 1.00 0.00 O
173
+ ATOM 172 N GLY A 22 0.234 38.743 145.453 1.00 0.00 N
174
+ ATOM 173 CA GLY A 22 0.655 37.390 145.130 1.00 0.00 C
175
+ ATOM 174 C GLY A 22 2.044 37.059 145.643 1.00 0.00 C
176
+ ATOM 175 O GLY A 22 2.607 36.017 145.300 1.00 0.00 O
177
+ ATOM 176 N THR A 23 2.644 37.947 146.403 1.00 0.00 N
178
+ ATOM 177 CA THR A 23 3.951 37.716 147.008 1.00 0.00 C
179
+ ATOM 178 C THR A 23 3.939 38.102 148.484 1.00 0.00 C
180
+ ATOM 179 CB THR A 23 5.053 38.503 146.277 1.00 0.00 C
181
+ ATOM 180 O THR A 23 3.089 38.881 148.920 1.00 0.00 O
182
+ ATOM 181 CG2 THR A 23 5.046 38.201 144.782 1.00 0.00 C
183
+ ATOM 182 OG1 THR A 23 4.838 39.907 146.470 1.00 0.00 O
184
+ ATOM 183 N ILE A 24 4.718 37.429 149.332 1.00 0.00 N
185
+ ATOM 184 CA ILE A 24 4.873 37.764 150.744 1.00 0.00 C
186
+ ATOM 185 C ILE A 24 6.186 38.514 150.955 1.00 0.00 C
187
+ ATOM 186 CB ILE A 24 4.829 36.500 151.633 1.00 0.00 C
188
+ ATOM 187 O ILE A 24 7.264 37.983 150.677 1.00 0.00 O
189
+ ATOM 188 CG1 ILE A 24 3.517 35.737 151.412 1.00 0.00 C
190
+ ATOM 189 CG2 ILE A 24 5.005 36.872 153.108 1.00 0.00 C
191
+ ATOM 190 CD1 ILE A 24 3.507 34.338 152.009 1.00 0.00 C
192
+ ATOM 191 N THR A 25 6.017 39.719 151.409 1.00 0.00 N
193
+ ATOM 192 CA THR A 25 7.184 40.539 151.717 1.00 0.00 C
194
+ ATOM 193 C THR A 25 7.625 40.330 153.163 1.00 0.00 C
195
+ ATOM 194 CB THR A 25 6.896 42.032 151.475 1.00 0.00 C
196
+ ATOM 195 O THR A 25 6.889 39.750 153.965 1.00 0.00 O
197
+ ATOM 196 CG2 THR A 25 6.441 42.279 150.041 1.00 0.00 C
198
+ ATOM 197 OG1 THR A 25 5.867 42.466 152.373 1.00 0.00 O
199
+ ATOM 198 N THR A 26 8.816 40.785 153.537 1.00 0.00 N
200
+ ATOM 199 CA THR A 26 9.329 40.705 154.900 1.00 0.00 C
201
+ ATOM 200 C THR A 26 8.384 41.402 155.875 1.00 0.00 C
202
+ ATOM 201 CB THR A 26 10.733 41.327 155.007 1.00 0.00 C
203
+ ATOM 202 O THR A 26 8.180 40.929 156.995 1.00 0.00 O
204
+ ATOM 203 CG2 THR A 26 11.770 40.472 154.289 1.00 0.00 C
205
+ ATOM 204 OG1 THR A 26 10.715 42.633 154.417 1.00 0.00 O
206
+ ATOM 205 N LYS A 27 7.803 42.424 155.428 1.00 0.00 N
207
+ ATOM 206 CA LYS A 27 6.883 43.197 156.257 1.00 0.00 C
208
+ ATOM 207 C LYS A 27 5.610 42.408 156.550 1.00 0.00 C
209
+ ATOM 208 CB LYS A 27 6.534 44.523 155.580 1.00 0.00 C
210
+ ATOM 209 O LYS A 27 5.141 42.376 157.689 1.00 0.00 O
211
+ ATOM 210 CG LYS A 27 5.867 45.533 156.501 1.00 0.00 C
212
+ ATOM 211 CD LYS A 27 5.623 46.860 155.793 1.00 0.00 C
213
+ ATOM 212 CE LYS A 27 4.882 47.844 156.689 1.00 0.00 C
214
+ ATOM 213 NZ LYS A 27 4.555 49.111 155.968 1.00 0.00 N
215
+ ATOM 214 N GLU A 28 5.096 41.804 155.557 1.00 0.00 N
216
+ ATOM 215 CA GLU A 28 3.884 41.003 155.704 1.00 0.00 C
217
+ ATOM 216 C GLU A 28 4.135 39.780 156.580 1.00 0.00 C
218
+ ATOM 217 CB GLU A 28 3.356 40.570 154.334 1.00 0.00 C
219
+ ATOM 218 O GLU A 28 3.378 39.513 157.516 1.00 0.00 O
220
+ ATOM 219 CG GLU A 28 2.730 41.701 153.531 1.00 0.00 C
221
+ ATOM 220 CD GLU A 28 2.593 41.381 152.051 1.00 0.00 C
222
+ ATOM 221 OE1 GLU A 28 1.610 41.831 151.421 1.00 0.00 O
223
+ ATOM 222 OE2 GLU A 28 3.477 40.675 151.517 1.00 0.00 O
224
+ ATOM 223 N LEU A 29 5.233 39.140 156.312 1.00 0.00 N
225
+ ATOM 224 CA LEU A 29 5.635 38.005 157.136 1.00 0.00 C
226
+ ATOM 225 C LEU A 29 5.800 38.421 158.593 1.00 0.00 C
227
+ ATOM 226 CB LEU A 29 6.941 37.400 156.615 1.00 0.00 C
228
+ ATOM 227 O LEU A 29 5.290 37.753 159.497 1.00 0.00 O
229
+ ATOM 228 CG LEU A 29 7.411 36.113 157.295 1.00 0.00 C
230
+ ATOM 229 CD1 LEU A 29 6.359 35.020 157.145 1.00 0.00 C
231
+ ATOM 230 CD2 LEU A 29 8.748 35.659 156.717 1.00 0.00 C
232
+ ATOM 231 N GLY A 30 6.449 39.532 158.865 1.00 0.00 N
233
+ ATOM 232 CA GLY A 30 6.622 40.053 160.212 1.00 0.00 C
234
+ ATOM 233 C GLY A 30 5.310 40.339 160.915 1.00 0.00 C
235
+ ATOM 234 O GLY A 30 5.154 40.033 162.099 1.00 0.00 O
236
+ ATOM 235 N THR A 31 4.358 40.845 160.207 1.00 0.00 N
237
+ ATOM 236 CA THR A 31 3.049 41.179 160.759 1.00 0.00 C
238
+ ATOM 237 C THR A 31 2.319 39.920 161.217 1.00 0.00 C
239
+ ATOM 238 CB THR A 31 2.185 41.930 159.729 1.00 0.00 C
240
+ ATOM 239 O THR A 31 1.801 39.869 162.334 1.00 0.00 O
241
+ ATOM 240 CG2 THR A 31 0.793 42.216 160.284 1.00 0.00 C
242
+ ATOM 241 OG1 THR A 31 2.819 43.172 159.398 1.00 0.00 O
243
+ ATOM 242 N VAL A 32 2.338 38.936 160.362 1.00 0.00 N
244
+ ATOM 243 CA VAL A 32 1.649 37.686 160.665 1.00 0.00 C
245
+ ATOM 244 C VAL A 32 2.348 36.979 161.825 1.00 0.00 C
246
+ ATOM 245 CB VAL A 32 1.591 36.755 159.433 1.00 0.00 C
247
+ ATOM 246 O VAL A 32 1.694 36.523 162.767 1.00 0.00 O
248
+ ATOM 247 CG1 VAL A 32 1.011 35.394 159.811 1.00 0.00 C
249
+ ATOM 248 CG2 VAL A 32 0.767 37.400 158.319 1.00 0.00 C
250
+ ATOM 249 N MET A 33 3.650 36.978 161.801 1.00 0.00 N
251
+ ATOM 250 CA MET A 33 4.412 36.334 162.868 1.00 0.00 C
252
+ ATOM 251 C MET A 33 4.137 37.001 164.212 1.00 0.00 C
253
+ ATOM 252 CB MET A 33 5.909 36.376 162.560 1.00 0.00 C
254
+ ATOM 253 O MET A 33 3.943 36.319 165.219 1.00 0.00 O
255
+ ATOM 254 CG MET A 33 6.340 35.406 161.471 1.00 0.00 C
256
+ ATOM 255 SD MET A 33 8.145 35.083 161.490 1.00 0.00 S
257
+ ATOM 256 CE MET A 33 8.226 33.797 162.767 1.00 0.00 C
258
+ ATOM 257 N ARG A 34 4.018 38.307 164.265 1.00 0.00 N
259
+ ATOM 258 CA ARG A 34 3.685 39.046 165.478 1.00 0.00 C
260
+ ATOM 259 C ARG A 34 2.281 38.699 165.963 1.00 0.00 C
261
+ ATOM 260 CB ARG A 34 3.800 40.553 165.239 1.00 0.00 C
262
+ ATOM 261 O ARG A 34 2.050 38.565 167.166 1.00 0.00 O
263
+ ATOM 262 CG ARG A 34 5.228 41.073 165.254 1.00 0.00 C
264
+ ATOM 263 CD ARG A 34 5.276 42.593 165.195 1.00 0.00 C
265
+ ATOM 264 NE ARG A 34 5.205 43.081 163.820 1.00 0.00 N
266
+ ATOM 265 NH1 ARG A 34 7.440 43.646 163.686 1.00 0.00 N
267
+ ATOM 266 NH2 ARG A 34 6.059 43.986 161.889 1.00 0.00 N
268
+ ATOM 267 CZ ARG A 34 6.235 43.570 163.135 1.00 0.00 C
269
+ ATOM 268 N SER A 35 1.403 38.543 164.996 1.00 0.00 N
270
+ ATOM 269 CA SER A 35 0.034 38.167 165.336 1.00 0.00 C
271
+ ATOM 270 C SER A 35 -0.021 36.769 165.942 1.00 0.00 C
272
+ ATOM 271 CB SER A 35 -0.864 38.232 164.100 1.00 0.00 C
273
+ ATOM 272 O SER A 35 -0.894 36.475 166.761 1.00 0.00 O
274
+ ATOM 273 OG SER A 35 -0.647 37.110 163.262 1.00 0.00 O
275
+ ATOM 274 N LEU A 36 0.899 35.865 165.602 1.00 0.00 N
276
+ ATOM 275 CA LEU A 36 1.028 34.512 166.131 1.00 0.00 C
277
+ ATOM 276 C LEU A 36 1.814 34.512 167.438 1.00 0.00 C
278
+ ATOM 277 CB LEU A 36 1.713 33.600 165.110 1.00 0.00 C
279
+ ATOM 278 O LEU A 36 2.102 33.449 167.993 1.00 0.00 O
280
+ ATOM 279 CG LEU A 36 0.931 33.310 163.828 1.00 0.00 C
281
+ ATOM 280 CD1 LEU A 36 1.822 32.604 162.811 1.00 0.00 C
282
+ ATOM 281 CD2 LEU A 36 -0.307 32.473 164.134 1.00 0.00 C
283
+ ATOM 282 N GLY A 37 2.150 35.724 167.872 1.00 0.00 N
284
+ ATOM 283 CA GLY A 37 2.819 35.873 169.155 1.00 0.00 C
285
+ ATOM 284 C GLY A 37 4.330 35.784 169.055 1.00 0.00 C
286
+ ATOM 285 O GLY A 37 5.019 35.681 170.072 1.00 0.00 O
287
+ ATOM 286 N GLN A 38 4.814 35.783 167.850 1.00 0.00 N
288
+ ATOM 287 CA GLN A 38 6.258 35.791 167.640 1.00 0.00 C
289
+ ATOM 288 C GLN A 38 6.762 37.200 167.339 1.00 0.00 C
290
+ ATOM 289 CB GLN A 38 6.641 34.843 166.502 1.00 0.00 C
291
+ ATOM 290 O GLN A 38 6.004 38.048 166.863 1.00 0.00 O
292
+ ATOM 291 CG GLN A 38 6.255 33.392 166.757 1.00 0.00 C
293
+ ATOM 292 CD GLN A 38 6.977 32.423 165.837 1.00 0.00 C
294
+ ATOM 293 NE2 GLN A 38 6.949 31.142 166.186 1.00 0.00 N
295
+ ATOM 294 OE1 GLN A 38 7.555 32.825 164.822 1.00 0.00 O
296
+ ATOM 295 N ASN A 39 7.967 37.625 167.793 1.00 0.00 N
297
+ ATOM 296 CA ASN A 39 8.560 38.934 167.546 1.00 0.00 C
298
+ ATOM 297 C ASN A 39 9.931 38.814 166.885 1.00 0.00 C
299
+ ATOM 298 CB ASN A 39 8.668 39.730 168.848 1.00 0.00 C
300
+ ATOM 299 O ASN A 39 10.946 39.182 167.478 1.00 0.00 O
301
+ ATOM 300 CG ASN A 39 8.827 41.219 168.613 1.00 0.00 C
302
+ ATOM 301 ND2 ASN A 39 9.651 41.864 169.429 1.00 0.00 N
303
+ ATOM 302 OD1 ASN A 39 8.212 41.785 167.705 1.00 0.00 O
304
+ ATOM 303 N PRO A 40 9.813 38.285 165.623 1.00 0.00 N
305
+ ATOM 304 CA PRO A 40 11.090 38.166 164.916 1.00 0.00 C
306
+ ATOM 305 C PRO A 40 11.685 39.521 164.540 1.00 0.00 C
307
+ ATOM 306 CB PRO A 40 10.727 37.363 163.665 1.00 0.00 C
308
+ ATOM 307 O PRO A 40 10.950 40.500 164.386 1.00 0.00 O
309
+ ATOM 308 CG PRO A 40 9.284 37.666 163.423 1.00 0.00 C
310
+ ATOM 309 CD PRO A 40 8.630 37.960 164.742 1.00 0.00 C
311
+ ATOM 310 N THR A 41 12.993 39.617 164.466 1.00 0.00 N
312
+ ATOM 311 CA THR A 41 13.677 40.810 163.981 1.00 0.00 C
313
+ ATOM 312 C THR A 41 13.664 40.858 162.456 1.00 0.00 C
314
+ ATOM 313 CB THR A 41 15.131 40.866 164.486 1.00 0.00 C
315
+ ATOM 314 O THR A 41 13.389 39.851 161.800 1.00 0.00 O
316
+ ATOM 315 CG2 THR A 41 15.185 40.829 166.010 1.00 0.00 C
317
+ ATOM 316 OG1 THR A 41 15.855 39.745 163.966 1.00 0.00 O
318
+ ATOM 317 N GLU A 42 13.912 42.010 161.955 1.00 0.00 N
319
+ ATOM 318 CA GLU A 42 13.972 42.179 160.506 1.00 0.00 C
320
+ ATOM 319 C GLU A 42 14.990 41.229 159.881 1.00 0.00 C
321
+ ATOM 320 CB GLU A 42 14.315 43.627 160.147 1.00 0.00 C
322
+ ATOM 321 O GLU A 42 14.745 40.665 158.813 1.00 0.00 O
323
+ ATOM 322 CG GLU A 42 14.104 43.963 158.679 1.00 0.00 C
324
+ ATOM 323 CD GLU A 42 14.212 45.451 158.382 1.00 0.00 C
325
+ ATOM 324 OE1 GLU A 42 13.958 45.859 157.225 1.00 0.00 O
326
+ ATOM 325 OE2 GLU A 42 14.552 46.214 159.313 1.00 0.00 O
327
+ ATOM 326 N ALA A 43 16.083 41.039 160.523 1.00 0.00 N
328
+ ATOM 327 CA ALA A 43 17.126 40.136 160.045 1.00 0.00 C
329
+ ATOM 328 C ALA A 43 16.629 38.693 160.008 1.00 0.00 C
330
+ ATOM 329 CB ALA A 43 18.368 40.245 160.927 1.00 0.00 C
331
+ ATOM 330 O ALA A 43 16.870 37.972 159.037 1.00 0.00 O
332
+ ATOM 331 N GLU A 44 15.890 38.250 160.995 1.00 0.00 N
333
+ ATOM 332 CA GLU A 44 15.312 36.911 161.064 1.00 0.00 C
334
+ ATOM 333 C GLU A 44 14.272 36.702 159.967 1.00 0.00 C
335
+ ATOM 334 CB GLU A 44 14.683 36.668 162.439 1.00 0.00 C
336
+ ATOM 335 O GLU A 44 14.225 35.640 159.343 1.00 0.00 O
337
+ ATOM 336 CG GLU A 44 15.699 36.490 163.557 1.00 0.00 C
338
+ ATOM 337 CD GLU A 44 15.085 36.581 164.945 1.00 0.00 C
339
+ ATOM 338 OE1 GLU A 44 15.555 35.872 165.864 1.00 0.00 O
340
+ ATOM 339 OE2 GLU A 44 14.126 37.366 165.115 1.00 0.00 O
341
+ ATOM 340 N LEU A 45 13.515 37.722 159.720 1.00 0.00 N
342
+ ATOM 341 CA LEU A 45 12.500 37.653 158.675 1.00 0.00 C
343
+ ATOM 342 C LEU A 45 13.144 37.515 157.300 1.00 0.00 C
344
+ ATOM 343 CB LEU A 45 11.608 38.896 158.710 1.00 0.00 C
345
+ ATOM 344 O LEU A 45 12.699 36.709 156.479 1.00 0.00 O
346
+ ATOM 345 CG LEU A 45 10.677 39.029 159.917 1.00 0.00 C
347
+ ATOM 346 CD1 LEU A 45 10.023 40.406 159.933 1.00 0.00 C
348
+ ATOM 347 CD2 LEU A 45 9.620 37.930 159.900 1.00 0.00 C
349
+ ATOM 348 N GLN A 46 14.168 38.279 157.136 1.00 0.00 N
350
+ ATOM 349 CA GLN A 46 14.908 38.219 155.881 1.00 0.00 C
351
+ ATOM 350 C GLN A 46 15.541 36.845 155.680 1.00 0.00 C
352
+ ATOM 351 CB GLN A 46 15.986 39.304 155.841 1.00 0.00 C
353
+ ATOM 352 O GLN A 46 15.540 36.310 154.569 1.00 0.00 O
354
+ ATOM 353 CG GLN A 46 16.559 39.550 154.451 1.00 0.00 C
355
+ ATOM 354 CD GLN A 46 15.561 40.199 153.511 1.00 0.00 C
356
+ ATOM 355 NE2 GLN A 46 15.492 39.700 152.282 1.00 0.00 N
357
+ ATOM 356 OE1 GLN A 46 14.857 41.142 153.887 1.00 0.00 O
358
+ ATOM 357 N ASP A 47 16.046 36.306 156.737 1.00 0.00 N
359
+ ATOM 358 CA ASP A 47 16.649 34.977 156.681 1.00 0.00 C
360
+ ATOM 359 C ASP A 47 15.611 33.918 156.315 1.00 0.00 C
361
+ ATOM 360 CB ASP A 47 17.307 34.630 158.018 1.00 0.00 C
362
+ ATOM 361 O ASP A 47 15.874 33.043 155.489 1.00 0.00 O
363
+ ATOM 362 CG ASP A 47 18.706 35.200 158.157 1.00 0.00 C
364
+ ATOM 363 OD1 ASP A 47 19.330 35.543 157.128 1.00 0.00 O
365
+ ATOM 364 OD2 ASP A 47 19.192 35.305 159.303 1.00 0.00 O
366
+ ATOM 365 N MET A 48 14.474 34.054 156.861 1.00 0.00 N
367
+ ATOM 366 CA MET A 48 13.371 33.142 156.574 1.00 0.00 C
368
+ ATOM 367 C MET A 48 12.963 33.225 155.107 1.00 0.00 C
369
+ ATOM 368 CB MET A 48 12.170 33.452 157.469 1.00 0.00 C
370
+ ATOM 369 O MET A 48 12.703 32.203 154.471 1.00 0.00 O
371
+ ATOM 370 CG MET A 48 12.382 33.083 158.929 1.00 0.00 C
372
+ ATOM 371 SD MET A 48 10.931 33.493 159.975 1.00 0.00 S
373
+ ATOM 372 CE MET A 48 9.819 32.130 159.528 1.00 0.00 C
374
+ ATOM 373 N ILE A 49 12.889 34.460 154.595 1.00 0.00 N
375
+ ATOM 374 CA ILE A 49 12.551 34.666 153.192 1.00 0.00 C
376
+ ATOM 375 C ILE A 49 13.657 34.099 152.305 1.00 0.00 C
377
+ ATOM 376 CB ILE A 49 12.326 36.161 152.878 1.00 0.00 C
378
+ ATOM 377 O ILE A 49 13.383 33.377 151.344 1.00 0.00 O
379
+ ATOM 378 CG1 ILE A 49 11.033 36.656 153.537 1.00 0.00 C
380
+ ATOM 379 CG2 ILE A 49 12.295 36.398 151.365 1.00 0.00 C
381
+ ATOM 380 CD1 ILE A 49 10.661 38.088 153.171 1.00 0.00 C
382
+ ATOM 381 N ASN A 50 14.905 34.346 152.678 1.00 0.00 N
383
+ ATOM 382 CA ASN A 50 16.053 33.899 151.896 1.00 0.00 C
384
+ ATOM 383 C ASN A 50 16.132 32.376 151.836 1.00 0.00 C
385
+ ATOM 384 CB ASN A 50 17.349 34.477 152.468 1.00 0.00 C
386
+ ATOM 385 O ASN A 50 16.607 31.815 150.848 1.00 0.00 O
387
+ ATOM 386 CG ASN A 50 17.525 35.948 152.148 1.00 0.00 C
388
+ ATOM 387 ND2 ASN A 50 18.300 36.646 152.970 1.00 0.00 N
389
+ ATOM 388 OD1 ASN A 50 16.969 36.453 151.169 1.00 0.00 O
390
+ ATOM 389 N GLU A 51 15.642 31.758 152.854 1.00 0.00 N
391
+ ATOM 390 CA GLU A 51 15.679 30.299 152.914 1.00 0.00 C
392
+ ATOM 391 C GLU A 51 14.733 29.681 151.889 1.00 0.00 C
393
+ ATOM 392 CB GLU A 51 15.324 29.810 154.321 1.00 0.00 C
394
+ ATOM 393 O GLU A 51 14.950 28.554 151.437 1.00 0.00 O
395
+ ATOM 394 CG GLU A 51 16.479 29.885 155.308 1.00 0.00 C
396
+ ATOM 395 CD GLU A 51 16.196 29.166 156.618 1.00 0.00 C
397
+ ATOM 396 OE1 GLU A 51 17.133 28.992 157.430 1.00 0.00 O
398
+ ATOM 397 OE2 GLU A 51 15.028 28.772 156.834 1.00 0.00 O
399
+ ATOM 398 N VAL A 52 13.761 30.502 151.497 1.00 0.00 N
400
+ ATOM 399 CA VAL A 52 12.745 29.905 150.636 1.00 0.00 C
401
+ ATOM 400 C VAL A 52 12.697 30.650 149.303 1.00 0.00 C
402
+ ATOM 401 CB VAL A 52 11.352 29.922 151.306 1.00 0.00 C
403
+ ATOM 402 O VAL A 52 12.112 30.160 148.334 1.00 0.00 O
404
+ ATOM 403 CG1 VAL A 52 11.287 28.901 152.441 1.00 0.00 C
405
+ ATOM 404 CG2 VAL A 52 11.026 31.322 151.824 1.00 0.00 C
406
+ ATOM 405 N ASP A 53 13.328 31.885 149.315 1.00 0.00 N
407
+ ATOM 406 CA ASP A 53 13.398 32.706 148.110 1.00 0.00 C
408
+ ATOM 407 C ASP A 53 14.342 32.091 147.080 1.00 0.00 C
409
+ ATOM 408 CB ASP A 53 13.849 34.127 148.455 1.00 0.00 C
410
+ ATOM 409 O ASP A 53 15.527 32.426 147.037 1.00 0.00 O
411
+ ATOM 410 CG ASP A 53 13.808 35.068 147.263 1.00 0.00 C
412
+ ATOM 411 OD1 ASP A 53 13.303 34.671 146.190 1.00 0.00 O
413
+ ATOM 412 OD2 ASP A 53 14.285 36.215 147.397 1.00 0.00 O
414
+ ATOM 413 N ALA A 54 13.797 31.352 146.172 1.00 0.00 N
415
+ ATOM 414 CA ALA A 54 14.581 30.585 145.208 1.00 0.00 C
416
+ ATOM 415 C ALA A 54 15.038 31.465 144.048 1.00 0.00 C
417
+ ATOM 416 CB ALA A 54 13.773 29.400 144.686 1.00 0.00 C
418
+ ATOM 417 O ALA A 54 16.075 31.207 143.434 1.00 0.00 O
419
+ ATOM 418 N ASP A 55 14.255 32.436 143.839 1.00 0.00 N
420
+ ATOM 419 CA ASP A 55 14.590 33.264 142.684 1.00 0.00 C
421
+ ATOM 420 C ASP A 55 15.351 34.518 143.109 1.00 0.00 C
422
+ ATOM 421 CB ASP A 55 13.325 33.652 141.917 1.00 0.00 C
423
+ ATOM 422 O ASP A 55 15.859 35.259 142.265 1.00 0.00 O
424
+ ATOM 423 CG ASP A 55 12.394 34.543 142.720 1.00 0.00 C
425
+ ATOM 424 OD1 ASP A 55 12.735 34.907 143.866 1.00 0.00 O
426
+ ATOM 425 OD2 ASP A 55 11.306 34.882 142.205 1.00 0.00 O
427
+ ATOM 426 N GLY A 56 15.532 34.759 144.384 1.00 0.00 N
428
+ ATOM 427 CA GLY A 56 16.347 35.825 144.946 1.00 0.00 C
429
+ ATOM 428 C GLY A 56 15.720 37.198 144.794 1.00 0.00 C
430
+ ATOM 429 O GLY A 56 16.426 38.208 144.763 1.00 0.00 O
431
+ ATOM 430 N ASN A 57 14.427 37.305 144.677 1.00 0.00 N
432
+ ATOM 431 CA ASN A 57 13.762 38.586 144.469 1.00 0.00 C
433
+ ATOM 432 C ASN A 57 13.398 39.250 145.795 1.00 0.00 C
434
+ ATOM 433 CB ASN A 57 12.513 38.409 143.604 1.00 0.00 C
435
+ ATOM 434 O ASN A 57 12.992 40.413 145.820 1.00 0.00 O
436
+ ATOM 435 CG ASN A 57 11.437 37.591 144.291 1.00 0.00 C
437
+ ATOM 436 ND2 ASN A 57 10.268 37.506 143.667 1.00 0.00 N
438
+ ATOM 437 OD1 ASN A 57 11.655 37.040 145.373 1.00 0.00 O
439
+ ATOM 438 N GLY A 58 13.591 38.572 146.841 1.00 0.00 N
440
+ ATOM 439 CA GLY A 58 13.389 39.123 148.171 1.00 0.00 C
441
+ ATOM 440 C GLY A 58 11.960 38.989 148.662 1.00 0.00 C
442
+ ATOM 441 O GLY A 58 11.589 39.583 149.676 1.00 0.00 O
443
+ ATOM 442 N THR A 59 11.149 38.337 147.886 1.00 0.00 N
444
+ ATOM 443 CA THR A 59 9.767 38.055 148.260 1.00 0.00 C
445
+ ATOM 444 C THR A 59 9.464 36.565 148.122 1.00 0.00 C
446
+ ATOM 445 CB THR A 59 8.780 38.863 147.398 1.00 0.00 C
447
+ ATOM 446 O THR A 59 10.261 35.813 147.557 1.00 0.00 O
448
+ ATOM 447 CG2 THR A 59 9.073 40.358 147.483 1.00 0.00 C
449
+ ATOM 448 OG1 THR A 59 8.889 38.443 146.033 1.00 0.00 O
450
+ ATOM 449 N ILE A 60 8.398 36.111 148.785 1.00 0.00 N
451
+ ATOM 450 CA ILE A 60 7.974 34.721 148.669 1.00 0.00 C
452
+ ATOM 451 C ILE A 60 6.732 34.631 147.784 1.00 0.00 C
453
+ ATOM 452 CB ILE A 60 7.688 34.099 150.055 1.00 0.00 C
454
+ ATOM 453 O ILE A 60 5.685 35.195 148.113 1.00 0.00 O
455
+ ATOM 454 CG1 ILE A 60 8.935 34.182 150.944 1.00 0.00 C
456
+ ATOM 455 CG2 ILE A 60 7.214 32.651 149.910 1.00 0.00 C
457
+ ATOM 456 CD1 ILE A 60 8.711 33.698 152.370 1.00 0.00 C
458
+ ATOM 457 N ASP A 61 6.963 33.974 146.721 1.00 0.00 N
459
+ ATOM 458 CA ASP A 61 5.804 33.739 145.865 1.00 0.00 C
460
+ ATOM 459 C ASP A 61 5.044 32.488 146.301 1.00 0.00 C
461
+ ATOM 460 CB ASP A 61 6.234 33.611 144.402 1.00 0.00 C
462
+ ATOM 461 O ASP A 61 5.521 31.729 147.146 1.00 0.00 O
463
+ ATOM 462 CG ASP A 61 7.279 32.532 144.184 1.00 0.00 C
464
+ ATOM 463 OD1 ASP A 61 7.396 31.616 145.027 1.00 0.00 O
465
+ ATOM 464 OD2 ASP A 61 7.994 32.599 143.161 1.00 0.00 O
466
+ ATOM 465 N PHE A 62 3.814 32.318 145.690 1.00 0.00 N
467
+ ATOM 466 CA PHE A 62 2.951 31.223 146.115 1.00 0.00 C
468
+ ATOM 467 C PHE A 62 3.631 29.878 145.885 1.00 0.00 C
469
+ ATOM 468 CB PHE A 62 1.614 31.270 145.367 1.00 0.00 C
470
+ ATOM 469 O PHE A 62 3.620 29.013 146.764 1.00 0.00 O
471
+ ATOM 470 CG PHE A 62 0.652 30.188 145.777 1.00 0.00 C
472
+ ATOM 471 CD1 PHE A 62 0.234 29.227 144.865 1.00 0.00 C
473
+ ATOM 472 CD2 PHE A 62 0.164 30.133 147.077 1.00 0.00 C
474
+ ATOM 473 CE1 PHE A 62 -0.658 28.225 145.242 1.00 0.00 C
475
+ ATOM 474 CE2 PHE A 62 -0.728 29.134 147.461 1.00 0.00 C
476
+ ATOM 475 CZ PHE A 62 -1.137 28.182 146.542 1.00 0.00 C
477
+ ATOM 476 N PRO A 63 4.280 29.708 144.781 1.00 0.00 N
478
+ ATOM 477 CA PRO A 63 4.978 28.434 144.589 1.00 0.00 C
479
+ ATOM 478 C PRO A 63 6.087 28.209 145.615 1.00 0.00 C
480
+ ATOM 479 CB PRO A 63 5.556 28.557 143.178 1.00 0.00 C
481
+ ATOM 480 O PRO A 63 6.279 27.084 146.083 1.00 0.00 O
482
+ ATOM 481 CG PRO A 63 4.766 29.653 142.536 1.00 0.00 C
483
+ ATOM 482 CD PRO A 63 4.273 30.577 143.611 1.00 0.00 C
484
+ ATOM 483 N GLU A 64 6.838 29.252 145.960 1.00 0.00 N
485
+ ATOM 484 CA GLU A 64 7.893 29.164 146.964 1.00 0.00 C
486
+ ATOM 485 C GLU A 64 7.317 28.868 148.347 1.00 0.00 C
487
+ ATOM 486 CB GLU A 64 8.712 30.457 147.002 1.00 0.00 C
488
+ ATOM 487 O GLU A 64 7.829 28.010 149.068 1.00 0.00 O
489
+ ATOM 488 CG GLU A 64 9.563 30.682 145.761 1.00 0.00 C
490
+ ATOM 489 CD GLU A 64 10.246 32.040 145.741 1.00 0.00 C
491
+ ATOM 490 OE1 GLU A 64 11.305 32.177 145.085 1.00 0.00 O
492
+ ATOM 491 OE2 GLU A 64 9.719 32.975 146.385 1.00 0.00 O
493
+ ATOM 492 N PHE A 65 6.234 29.543 148.620 1.00 0.00 N
494
+ ATOM 493 CA PHE A 65 5.518 29.316 149.869 1.00 0.00 C
495
+ ATOM 494 C PHE A 65 5.030 27.875 149.960 1.00 0.00 C
496
+ ATOM 495 CB PHE A 65 4.334 30.280 149.995 1.00 0.00 C
497
+ ATOM 496 O PHE A 65 5.192 27.223 150.994 1.00 0.00 O
498
+ ATOM 497 CG PHE A 65 3.580 30.150 151.291 1.00 0.00 C
499
+ ATOM 498 CD1 PHE A 65 2.370 29.468 151.341 1.00 0.00 C
500
+ ATOM 499 CD2 PHE A 65 4.081 30.709 152.459 1.00 0.00 C
501
+ ATOM 500 CE1 PHE A 65 1.670 29.346 152.539 1.00 0.00 C
502
+ ATOM 501 CE2 PHE A 65 3.387 30.591 153.660 1.00 0.00 C
503
+ ATOM 502 CZ PHE A 65 2.181 29.910 153.698 1.00 0.00 C
504
+ ATOM 503 N LEU A 66 4.499 27.404 148.922 1.00 0.00 N
505
+ ATOM 504 CA LEU A 66 3.999 26.035 148.874 1.00 0.00 C
506
+ ATOM 505 C LEU A 66 5.130 25.035 149.095 1.00 0.00 C
507
+ ATOM 506 CB LEU A 66 3.315 25.760 147.533 1.00 0.00 C
508
+ ATOM 507 O LEU A 66 4.970 24.064 149.838 1.00 0.00 O
509
+ ATOM 508 CG LEU A 66 1.787 25.685 147.554 1.00 0.00 C
510
+ ATOM 509 CD1 LEU A 66 1.225 25.940 146.160 1.00 0.00 C
511
+ ATOM 510 CD2 LEU A 66 1.325 24.331 148.082 1.00 0.00 C
512
+ ATOM 511 N THR A 67 6.243 25.282 148.468 1.00 0.00 N
513
+ ATOM 512 CA THR A 67 7.411 24.417 148.592 1.00 0.00 C
514
+ ATOM 513 C THR A 67 7.923 24.401 150.030 1.00 0.00 C
515
+ ATOM 514 CB THR A 67 8.542 24.866 147.648 1.00 0.00 C
516
+ ATOM 515 O THR A 67 8.237 23.339 150.571 1.00 0.00 O
517
+ ATOM 516 CG2 THR A 67 9.760 23.956 147.776 1.00 0.00 C
518
+ ATOM 517 OG1 THR A 67 8.070 24.826 146.295 1.00 0.00 O
519
+ ATOM 518 N MET A 68 7.972 25.477 150.645 1.00 0.00 N
520
+ ATOM 519 CA MET A 68 8.406 25.614 152.032 1.00 0.00 C
521
+ ATOM 520 C MET A 68 7.466 24.868 152.973 1.00 0.00 C
522
+ ATOM 521 CB MET A 68 8.481 27.089 152.428 1.00 0.00 C
523
+ ATOM 522 O MET A 68 7.916 24.109 153.834 1.00 0.00 O
524
+ ATOM 523 CG MET A 68 9.027 27.321 153.829 1.00 0.00 C
525
+ ATOM 524 SD MET A 68 8.908 29.077 154.348 1.00 0.00 S
526
+ ATOM 525 CE MET A 68 7.110 29.233 154.536 1.00 0.00 C
527
+ ATOM 526 N MET A 69 6.212 25.141 152.763 1.00 0.00 N
528
+ ATOM 527 CA MET A 69 5.217 24.512 153.626 1.00 0.00 C
529
+ ATOM 528 C MET A 69 5.196 23.001 153.422 1.00 0.00 C
530
+ ATOM 529 CB MET A 69 3.828 25.095 153.358 1.00 0.00 C
531
+ ATOM 530 O MET A 69 5.106 22.241 154.388 1.00 0.00 O
532
+ ATOM 531 CG MET A 69 3.658 26.523 153.850 1.00 0.00 C
533
+ ATOM 532 SD MET A 69 3.872 26.673 155.666 1.00 0.00 S
534
+ ATOM 533 CE MET A 69 2.266 26.048 156.231 1.00 0.00 C
535
+ ATOM 534 N ALA A 70 5.280 22.566 152.157 1.00 0.00 N
536
+ ATOM 535 CA ALA A 70 5.342 21.140 151.844 1.00 0.00 C
537
+ ATOM 536 C ALA A 70 6.542 20.482 152.517 1.00 0.00 C
538
+ ATOM 537 CB ALA A 70 5.400 20.929 150.333 1.00 0.00 C
539
+ ATOM 538 O ALA A 70 6.439 19.367 153.032 1.00 0.00 O
540
+ ATOM 539 N ARG A 71 7.666 21.150 152.565 1.00 0.00 N
541
+ ATOM 540 CA ARG A 71 8.865 20.649 153.228 1.00 0.00 C
542
+ ATOM 541 C ARG A 71 8.673 20.592 154.740 1.00 0.00 C
543
+ ATOM 542 CB ARG A 71 10.074 21.522 152.885 1.00 0.00 C
544
+ ATOM 543 O ARG A 71 8.964 19.574 155.370 1.00 0.00 O
545
+ ATOM 544 CG ARG A 71 11.413 20.864 153.176 1.00 0.00 C
546
+ ATOM 545 CD ARG A 71 12.576 21.691 152.647 1.00 0.00 C
547
+ ATOM 546 NE ARG A 71 13.864 21.095 152.993 1.00 0.00 N
548
+ ATOM 547 NH1 ARG A 71 15.130 22.704 151.923 1.00 0.00 N
549
+ ATOM 548 NH2 ARG A 71 16.156 20.967 153.010 1.00 0.00 N
550
+ ATOM 549 CZ ARG A 71 15.046 21.590 152.642 1.00 0.00 C
551
+ ATOM 550 N LYS A 72 8.147 21.625 155.257 1.00 0.00 N
552
+ ATOM 551 CA LYS A 72 7.895 21.697 156.693 1.00 0.00 C
553
+ ATOM 552 C LYS A 72 6.907 20.620 157.133 1.00 0.00 C
554
+ ATOM 553 CB LYS A 72 7.367 23.080 157.077 1.00 0.00 C
555
+ ATOM 554 O LYS A 72 7.059 20.031 158.205 1.00 0.00 O
556
+ ATOM 555 CG LYS A 72 7.562 23.433 158.544 1.00 0.00 C
557
+ ATOM 556 CD LYS A 72 7.346 24.919 158.796 1.00 0.00 C
558
+ ATOM 557 CE LYS A 72 7.580 25.279 160.257 1.00 0.00 C
559
+ ATOM 558 NZ LYS A 72 7.406 26.743 160.501 1.00 0.00 N
560
+ ATOM 559 N MET A 73 5.892 20.421 156.333 1.00 0.00 N
561
+ ATOM 560 CA MET A 73 4.912 19.375 156.612 1.00 0.00 C
562
+ ATOM 561 C MET A 73 5.564 17.996 156.579 1.00 0.00 C
563
+ ATOM 562 CB MET A 73 3.762 19.434 155.606 1.00 0.00 C
564
+ ATOM 563 O MET A 73 5.268 17.145 157.420 1.00 0.00 O
565
+ ATOM 564 CG MET A 73 2.619 20.342 156.033 1.00 0.00 C
566
+ ATOM 565 SD MET A 73 1.218 20.314 154.848 1.00 0.00 S
567
+ ATOM 566 CE MET A 73 -0.126 19.804 155.954 1.00 0.00 C
568
+ ATOM 567 N LYS A 74 6.395 17.831 155.674 1.00 0.00 N
569
+ ATOM 568 CA LYS A 74 7.107 16.559 155.586 1.00 0.00 C
570
+ ATOM 569 C LYS A 74 8.008 16.348 156.800 1.00 0.00 C
571
+ ATOM 570 CB LYS A 74 7.936 16.496 154.302 1.00 0.00 C
572
+ ATOM 571 O LYS A 74 8.091 15.239 157.333 1.00 0.00 O
573
+ ATOM 572 CG LYS A 74 8.281 15.082 153.857 1.00 0.00 C
574
+ ATOM 573 CD LYS A 74 8.998 15.079 152.514 1.00 0.00 C
575
+ ATOM 574 CE LYS A 74 9.441 13.675 152.119 1.00 0.00 C
576
+ ATOM 575 NZ LYS A 74 10.168 13.670 150.815 1.00 0.00 N
577
+ ATOM 576 N ASP A 75 8.661 17.371 157.196 1.00 0.00 N
578
+ ATOM 577 CA ASP A 75 9.531 17.303 158.366 1.00 0.00 C
579
+ ATOM 578 C ASP A 75 8.721 17.054 159.637 1.00 0.00 C
580
+ ATOM 579 CB ASP A 75 10.345 18.591 158.505 1.00 0.00 C
581
+ ATOM 580 O ASP A 75 9.120 16.253 160.486 1.00 0.00 O
582
+ ATOM 581 CG ASP A 75 11.506 18.666 157.528 1.00 0.00 C
583
+ ATOM 582 OD1 ASP A 75 12.041 17.607 157.134 1.00 0.00 O
584
+ ATOM 583 OD2 ASP A 75 11.891 19.794 157.153 1.00 0.00 O
585
+ ATOM 584 N THR A 76 7.612 17.701 159.794 1.00 0.00 N
586
+ ATOM 585 CA THR A 76 6.734 17.559 160.951 1.00 0.00 C
587
+ ATOM 586 C THR A 76 6.113 16.166 160.990 1.00 0.00 C
588
+ ATOM 587 CB THR A 76 5.620 18.621 160.938 1.00 0.00 C
589
+ ATOM 588 O THR A 76 6.040 15.543 162.052 1.00 0.00 O
590
+ ATOM 589 CG2 THR A 76 4.748 18.517 162.186 1.00 0.00 C
591
+ ATOM 590 OG1 THR A 76 6.211 19.925 160.890 1.00 0.00 O
592
+ ATOM 591 N ASP A 77 5.697 15.736 159.838 1.00 0.00 N
593
+ ATOM 592 CA ASP A 77 5.128 14.395 159.755 1.00 0.00 C
594
+ ATOM 593 C ASP A 77 6.149 13.338 160.173 1.00 0.00 C
595
+ ATOM 594 CB ASP A 77 4.627 14.112 158.337 1.00 0.00 C
596
+ ATOM 595 O ASP A 77 5.816 12.399 160.898 1.00 0.00 O
597
+ ATOM 596 CG ASP A 77 3.200 14.576 158.109 1.00 0.00 C
598
+ ATOM 597 OD1 ASP A 77 2.417 14.644 159.082 1.00 0.00 O
599
+ ATOM 598 OD2 ASP A 77 2.852 14.873 156.946 1.00 0.00 O
600
+ ATOM 599 N SER A 78 7.370 13.689 159.849 1.00 0.00 N
601
+ ATOM 600 CA SER A 78 8.437 12.752 160.183 1.00 0.00 C
602
+ ATOM 601 C SER A 78 8.729 12.758 161.681 1.00 0.00 C
603
+ ATOM 602 CB SER A 78 9.710 13.089 159.406 1.00 0.00 C
604
+ ATOM 603 O SER A 78 8.893 11.700 162.290 1.00 0.00 O
605
+ ATOM 604 OG SER A 78 10.567 11.963 159.331 1.00 0.00 O
606
+ ATOM 605 N GLU A 79 8.682 13.878 162.302 1.00 0.00 N
607
+ ATOM 606 CA GLU A 79 8.927 13.995 163.737 1.00 0.00 C
608
+ ATOM 607 C GLU A 79 7.803 13.350 164.543 1.00 0.00 C
609
+ ATOM 608 CB GLU A 79 9.085 15.463 164.138 1.00 0.00 C
610
+ ATOM 609 O GLU A 79 8.060 12.633 165.512 1.00 0.00 O
611
+ ATOM 610 CG GLU A 79 9.661 15.661 165.533 1.00 0.00 C
612
+ ATOM 611 CD GLU A 79 9.815 17.124 165.917 1.00 0.00 C
613
+ ATOM 612 OE1 GLU A 79 9.847 17.434 167.130 1.00 0.00 O
614
+ ATOM 613 OE2 GLU A 79 9.905 17.968 164.997 1.00 0.00 O
615
+ ATOM 614 N GLU A 80 6.611 13.576 164.091 1.00 0.00 N
616
+ ATOM 615 CA GLU A 80 5.457 12.979 164.758 1.00 0.00 C
617
+ ATOM 616 C GLU A 80 5.458 11.460 164.606 1.00 0.00 C
618
+ ATOM 617 CB GLU A 80 4.155 13.563 164.205 1.00 0.00 C
619
+ ATOM 618 O GLU A 80 5.164 10.737 165.560 1.00 0.00 O
620
+ ATOM 619 CG GLU A 80 3.770 14.901 164.821 1.00 0.00 C
621
+ ATOM 620 CD GLU A 80 2.377 15.364 164.428 1.00 0.00 C
622
+ ATOM 621 OE1 GLU A 80 1.811 16.240 165.120 1.00 0.00 O
623
+ ATOM 622 OE2 GLU A 80 1.847 14.845 163.421 1.00 0.00 O
624
+ ATOM 623 N GLU A 81 5.851 11.033 163.463 1.00 0.00 N
625
+ ATOM 624 CA GLU A 81 5.942 9.597 163.215 1.00 0.00 C
626
+ ATOM 625 C GLU A 81 7.026 8.955 164.077 1.00 0.00 C
627
+ ATOM 626 CB GLU A 81 6.219 9.324 161.734 1.00 0.00 C
628
+ ATOM 627 O GLU A 81 6.803 7.905 164.682 1.00 0.00 O
629
+ ATOM 628 CG GLU A 81 5.000 9.494 160.839 1.00 0.00 C
630
+ ATOM 629 CD GLU A 81 5.271 9.151 159.384 1.00 0.00 C
631
+ ATOM 630 OE1 GLU A 81 4.314 9.127 158.577 1.00 0.00 O
632
+ ATOM 631 OE2 GLU A 81 6.450 8.900 159.047 1.00 0.00 O
633
+ ATOM 632 N ILE A 82 8.074 9.638 164.201 1.00 0.00 N
634
+ ATOM 633 CA ILE A 82 9.178 9.138 165.013 1.00 0.00 C
635
+ ATOM 634 C ILE A 82 8.777 9.137 166.486 1.00 0.00 C
636
+ ATOM 635 CB ILE A 82 10.458 9.979 164.806 1.00 0.00 C
637
+ ATOM 636 O ILE A 82 9.025 8.166 167.203 1.00 0.00 O
638
+ ATOM 637 CG1 ILE A 82 11.003 9.781 163.387 1.00 0.00 C
639
+ ATOM 638 CG2 ILE A 82 11.515 9.619 165.853 1.00 0.00 C
640
+ ATOM 639 CD1 ILE A 82 12.146 10.720 163.026 1.00 0.00 C
641
+ ATOM 640 N ARG A 83 8.088 10.154 166.949 1.00 0.00 N
642
+ ATOM 641 CA ARG A 83 7.621 10.240 168.329 1.00 0.00 C
643
+ ATOM 642 C ARG A 83 6.613 9.137 168.637 1.00 0.00 C
644
+ ATOM 643 CB ARG A 83 6.995 11.611 168.600 1.00 0.00 C
645
+ ATOM 644 O ARG A 83 6.678 8.507 169.695 1.00 0.00 O
646
+ ATOM 645 CG ARG A 83 6.865 11.946 170.078 1.00 0.00 C
647
+ ATOM 646 CD ARG A 83 6.383 13.375 170.291 1.00 0.00 C
648
+ ATOM 647 NE ARG A 83 6.293 13.707 171.710 1.00 0.00 N
649
+ ATOM 648 NH1 ARG A 83 5.761 15.928 171.368 1.00 0.00 N
650
+ ATOM 649 NH2 ARG A 83 5.944 15.103 173.499 1.00 0.00 N
651
+ ATOM 650 CZ ARG A 83 6.000 14.912 172.190 1.00 0.00 C
652
+ ATOM 651 N GLU A 84 5.735 8.926 167.704 1.00 0.00 N
653
+ ATOM 652 CA GLU A 84 4.759 7.852 167.863 1.00 0.00 C
654
+ ATOM 653 C GLU A 84 5.439 6.486 167.874 1.00 0.00 C
655
+ ATOM 654 CB GLU A 84 3.711 7.908 166.749 1.00 0.00 C
656
+ ATOM 655 O GLU A 84 5.142 5.645 168.725 1.00 0.00 O
657
+ ATOM 656 CG GLU A 84 2.677 9.011 166.932 1.00 0.00 C
658
+ ATOM 657 CD GLU A 84 1.517 8.914 165.955 1.00 0.00 C
659
+ ATOM 658 OE1 GLU A 84 0.481 9.582 166.174 1.00 0.00 O
660
+ ATOM 659 OE2 GLU A 84 1.645 8.164 164.962 1.00 0.00 O
661
+ ATOM 660 N ALA A 85 6.388 6.280 167.009 1.00 0.00 N
662
+ ATOM 661 CA ALA A 85 7.174 5.049 166.983 1.00 0.00 C
663
+ ATOM 662 C ALA A 85 7.935 4.856 168.291 1.00 0.00 C
664
+ ATOM 663 CB ALA A 85 8.144 5.061 165.804 1.00 0.00 C
665
+ ATOM 664 O ALA A 85 7.890 3.778 168.890 1.00 0.00 O
666
+ ATOM 665 N PHE A 86 8.524 5.900 168.836 1.00 0.00 N
667
+ ATOM 666 CA PHE A 86 9.241 5.862 170.106 1.00 0.00 C
668
+ ATOM 667 C PHE A 86 8.309 5.457 171.241 1.00 0.00 C
669
+ ATOM 668 CB PHE A 86 9.875 7.223 170.408 1.00 0.00 C
670
+ ATOM 669 O PHE A 86 8.648 4.591 172.051 1.00 0.00 O
671
+ ATOM 670 CG PHE A 86 10.743 7.229 171.637 1.00 0.00 C
672
+ ATOM 671 CD1 PHE A 86 10.249 7.694 172.850 1.00 0.00 C
673
+ ATOM 672 CD2 PHE A 86 12.052 6.770 171.580 1.00 0.00 C
674
+ ATOM 673 CE1 PHE A 86 11.048 7.700 173.991 1.00 0.00 C
675
+ ATOM 674 CE2 PHE A 86 12.858 6.774 172.716 1.00 0.00 C
676
+ ATOM 675 CZ PHE A 86 12.355 7.240 173.920 1.00 0.00 C
677
+ ATOM 676 N ARG A 87 7.082 5.965 171.206 1.00 0.00 N
678
+ ATOM 677 CA ARG A 87 6.095 5.662 172.237 1.00 0.00 C
679
+ ATOM 678 C ARG A 87 5.675 4.197 172.180 1.00 0.00 C
680
+ ATOM 679 CB ARG A 87 4.868 6.564 172.090 1.00 0.00 C
681
+ ATOM 680 O ARG A 87 5.382 3.589 173.211 1.00 0.00 O
682
+ ATOM 681 CG ARG A 87 5.077 7.978 172.610 1.00 0.00 C
683
+ ATOM 682 CD ARG A 87 3.808 8.813 172.500 1.00 0.00 C
684
+ ATOM 683 NE ARG A 87 4.023 10.181 172.961 1.00 0.00 N
685
+ ATOM 684 NH1 ARG A 87 1.790 10.771 172.897 1.00 0.00 N
686
+ ATOM 685 NH2 ARG A 87 3.365 12.298 173.563 1.00 0.00 N
687
+ ATOM 686 CZ ARG A 87 3.059 11.081 173.140 1.00 0.00 C
688
+ ATOM 687 N VAL A 88 5.696 3.642 170.962 1.00 0.00 N
689
+ ATOM 688 CA VAL A 88 5.348 2.238 170.774 1.00 0.00 C
690
+ ATOM 689 C VAL A 88 6.444 1.350 171.358 1.00 0.00 C
691
+ ATOM 690 CB VAL A 88 5.128 1.902 169.282 1.00 0.00 C
692
+ ATOM 691 O VAL A 88 6.158 0.309 171.954 1.00 0.00 O
693
+ ATOM 692 CG1 VAL A 88 4.978 0.394 169.084 1.00 0.00 C
694
+ ATOM 693 CG2 VAL A 88 3.903 2.639 168.745 1.00 0.00 C
695
+ ATOM 694 N PHE A 89 7.663 1.858 171.348 1.00 0.00 N
696
+ ATOM 695 CA PHE A 89 8.792 1.106 171.885 1.00 0.00 C
697
+ ATOM 696 C PHE A 89 8.922 1.322 173.387 1.00 0.00 C
698
+ ATOM 697 CB PHE A 89 10.092 1.509 171.181 1.00 0.00 C
699
+ ATOM 698 O PHE A 89 9.236 0.389 174.129 1.00 0.00 O
700
+ ATOM 699 CG PHE A 89 10.230 0.946 169.792 1.00 0.00 C
701
+ ATOM 700 CD1 PHE A 89 10.768 -0.319 169.591 1.00 0.00 C
702
+ ATOM 701 CD2 PHE A 89 9.822 1.682 168.688 1.00 0.00 C
703
+ ATOM 702 CE1 PHE A 89 10.899 -0.842 168.306 1.00 0.00 C
704
+ ATOM 703 CE2 PHE A 89 9.948 1.165 167.401 1.00 0.00 C
705
+ ATOM 704 CZ PHE A 89 10.488 -0.097 167.212 1.00 0.00 C
706
+ ATOM 705 N ASP A 90 8.671 2.584 173.740 1.00 0.00 N
707
+ ATOM 706 CA ASP A 90 8.709 2.942 175.154 1.00 0.00 C
708
+ ATOM 707 C ASP A 90 7.395 2.588 175.847 1.00 0.00 C
709
+ ATOM 708 CB ASP A 90 9.008 4.433 175.324 1.00 0.00 C
710
+ ATOM 709 O ASP A 90 6.591 3.471 176.153 1.00 0.00 O
711
+ ATOM 710 CG ASP A 90 9.143 4.850 176.777 1.00 0.00 C
712
+ ATOM 711 OD1 ASP A 90 9.325 3.973 177.649 1.00 0.00 O
713
+ ATOM 712 OD2 ASP A 90 9.062 6.067 177.054 1.00 0.00 O
714
+ ATOM 713 N LYS A 91 7.233 1.418 176.248 1.00 0.00 N
715
+ ATOM 714 CA LYS A 91 5.965 0.891 176.747 1.00 0.00 C
716
+ ATOM 715 C LYS A 91 5.646 1.446 178.132 1.00 0.00 C
717
+ ATOM 716 CB LYS A 91 6.000 -0.638 176.791 1.00 0.00 C
718
+ ATOM 717 O LYS A 91 4.477 1.625 178.481 1.00 0.00 O
719
+ ATOM 718 CG LYS A 91 5.696 -1.301 175.455 1.00 0.00 C
720
+ ATOM 719 CD LYS A 91 5.220 -2.736 175.640 1.00 0.00 C
721
+ ATOM 720 CE LYS A 91 4.797 -3.361 174.318 1.00 0.00 C
722
+ ATOM 721 NZ LYS A 91 4.192 -4.713 174.511 1.00 0.00 N
723
+ ATOM 722 N ASP A 92 6.682 1.713 178.791 1.00 0.00 N
724
+ ATOM 723 CA ASP A 92 6.432 2.192 180.147 1.00 0.00 C
725
+ ATOM 724 C ASP A 92 6.423 3.718 180.198 1.00 0.00 C
726
+ ATOM 725 CB ASP A 92 7.481 1.640 181.114 1.00 0.00 C
727
+ ATOM 726 O ASP A 92 6.061 4.309 181.218 1.00 0.00 O
728
+ ATOM 727 CG ASP A 92 8.890 2.111 180.793 1.00 0.00 C
729
+ ATOM 728 OD1 ASP A 92 9.058 2.955 179.886 1.00 0.00 O
730
+ ATOM 729 OD2 ASP A 92 9.838 1.632 181.451 1.00 0.00 O
731
+ ATOM 730 N GLY A 93 6.791 4.357 179.181 1.00 0.00 N
732
+ ATOM 731 CA GLY A 93 6.706 5.799 179.016 1.00 0.00 C
733
+ ATOM 732 C GLY A 93 7.739 6.555 179.831 1.00 0.00 C
734
+ ATOM 733 O GLY A 93 7.509 7.702 180.224 1.00 0.00 O
735
+ ATOM 734 N ASN A 94 8.829 5.942 180.146 1.00 0.00 N
736
+ ATOM 735 CA ASN A 94 9.842 6.575 180.984 1.00 0.00 C
737
+ ATOM 736 C ASN A 94 10.825 7.394 180.153 1.00 0.00 C
738
+ ATOM 737 CB ASN A 94 10.590 5.525 181.809 1.00 0.00 C
739
+ ATOM 738 O ASN A 94 11.696 8.071 180.701 1.00 0.00 O
740
+ ATOM 739 CG ASN A 94 11.406 4.580 180.948 1.00 0.00 C
741
+ ATOM 740 ND2 ASN A 94 12.304 3.832 181.577 1.00 0.00 N
742
+ ATOM 741 OD1 ASN A 94 11.230 4.523 179.728 1.00 0.00 O
743
+ ATOM 742 N GLY A 95 10.695 7.337 178.864 1.00 0.00 N
744
+ ATOM 743 CA GLY A 95 11.528 8.123 177.967 1.00 0.00 C
745
+ ATOM 744 C GLY A 95 12.763 7.379 177.495 1.00 0.00 C
746
+ ATOM 745 O GLY A 95 13.638 7.964 176.853 1.00 0.00 O
747
+ ATOM 746 N TYR A 96 12.893 6.127 177.835 1.00 0.00 N
748
+ ATOM 747 CA TYR A 96 13.999 5.273 177.413 1.00 0.00 C
749
+ ATOM 748 C TYR A 96 13.485 3.943 176.873 1.00 0.00 C
750
+ ATOM 749 CB TYR A 96 14.961 5.025 178.579 1.00 0.00 C
751
+ ATOM 750 O TYR A 96 12.457 3.436 177.328 1.00 0.00 O
752
+ ATOM 751 CG TYR A 96 15.578 6.285 179.135 1.00 0.00 C
753
+ ATOM 752 CD1 TYR A 96 16.779 6.778 178.628 1.00 0.00 C
754
+ ATOM 753 CD2 TYR A 96 14.964 6.985 180.168 1.00 0.00 C
755
+ ATOM 754 CE1 TYR A 96 17.352 7.938 179.137 1.00 0.00 C
756
+ ATOM 755 CE2 TYR A 96 15.528 8.146 180.685 1.00 0.00 C
757
+ ATOM 756 OH TYR A 96 17.284 9.763 180.674 1.00 0.00 O
758
+ ATOM 757 CZ TYR A 96 16.721 8.615 180.165 1.00 0.00 C
759
+ ATOM 758 N ILE A 97 14.145 3.427 175.845 1.00 0.00 N
760
+ ATOM 759 CA ILE A 97 13.862 2.098 175.313 1.00 0.00 C
761
+ ATOM 760 C ILE A 97 14.900 1.104 175.829 1.00 0.00 C
762
+ ATOM 761 CB ILE A 97 13.842 2.100 173.769 1.00 0.00 C
763
+ ATOM 762 O ILE A 97 16.090 1.227 175.524 1.00 0.00 O
764
+ ATOM 763 CG1 ILE A 97 12.813 3.112 173.250 1.00 0.00 C
765
+ ATOM 764 CG2 ILE A 97 13.550 0.697 173.231 1.00 0.00 C
766
+ ATOM 765 CD1 ILE A 97 12.954 3.433 171.767 1.00 0.00 C
767
+ ATOM 766 N SER A 98 14.412 0.248 176.633 1.00 0.00 N
768
+ ATOM 767 CA SER A 98 15.286 -0.806 177.137 1.00 0.00 C
769
+ ATOM 768 C SER A 98 15.366 -1.973 176.159 1.00 0.00 C
770
+ ATOM 769 CB SER A 98 14.796 -1.303 178.498 1.00 0.00 C
771
+ ATOM 770 O SER A 98 14.533 -2.094 175.259 1.00 0.00 O
772
+ ATOM 771 OG SER A 98 13.504 -1.873 178.390 1.00 0.00 O
773
+ ATOM 772 N ALA A 99 16.340 -2.868 176.337 1.00 0.00 N
774
+ ATOM 773 CA ALA A 99 16.502 -4.052 175.498 1.00 0.00 C
775
+ ATOM 774 C ALA A 99 15.260 -4.938 175.555 1.00 0.00 C
776
+ ATOM 775 CB ALA A 99 17.736 -4.843 175.925 1.00 0.00 C
777
+ ATOM 776 O ALA A 99 14.833 -5.485 174.536 1.00 0.00 O
778
+ ATOM 777 N ALA A 100 14.676 -5.013 176.671 1.00 0.00 N
779
+ ATOM 778 CA ALA A 100 13.478 -5.826 176.870 1.00 0.00 C
780
+ ATOM 779 C ALA A 100 12.293 -5.255 176.097 1.00 0.00 C
781
+ ATOM 780 CB ALA A 100 13.143 -5.925 178.356 1.00 0.00 C
782
+ ATOM 781 O ALA A 100 11.537 -5.999 175.468 1.00 0.00 O
783
+ ATOM 782 N GLU A 101 12.149 -3.963 176.183 1.00 0.00 N
784
+ ATOM 783 CA GLU A 101 11.070 -3.293 175.462 1.00 0.00 C
785
+ ATOM 784 C GLU A 101 11.251 -3.421 173.952 1.00 0.00 C
786
+ ATOM 785 CB GLU A 101 10.992 -1.816 175.860 1.00 0.00 C
787
+ ATOM 786 O GLU A 101 10.304 -3.745 173.233 1.00 0.00 O
788
+ ATOM 787 CG GLU A 101 10.388 -1.581 177.237 1.00 0.00 C
789
+ ATOM 788 CD GLU A 101 10.648 -0.183 177.774 1.00 0.00 C
790
+ ATOM 789 OE1 GLU A 101 9.775 0.366 178.485 1.00 0.00 O
791
+ ATOM 790 OE2 GLU A 101 11.732 0.369 177.481 1.00 0.00 O
792
+ ATOM 791 N LEU A 102 12.457 -3.186 173.467 1.00 0.00 N
793
+ ATOM 792 CA LEU A 102 12.762 -3.350 172.050 1.00 0.00 C
794
+ ATOM 793 C LEU A 102 12.445 -4.767 171.587 1.00 0.00 C
795
+ ATOM 794 CB LEU A 102 14.234 -3.028 171.779 1.00 0.00 C
796
+ ATOM 795 O LEU A 102 11.760 -4.956 170.578 1.00 0.00 O
797
+ ATOM 796 CG LEU A 102 14.672 -3.041 170.313 1.00 0.00 C
798
+ ATOM 797 CD1 LEU A 102 13.904 -1.987 169.521 1.00 0.00 C
799
+ ATOM 798 CD2 LEU A 102 16.175 -2.811 170.201 1.00 0.00 C
800
+ ATOM 799 N ARG A 103 12.841 -5.794 172.309 1.00 0.00 N
801
+ ATOM 800 CA ARG A 103 12.573 -7.192 171.984 1.00 0.00 C
802
+ ATOM 801 C ARG A 103 11.074 -7.459 171.911 1.00 0.00 C
803
+ ATOM 802 CB ARG A 103 13.221 -8.117 173.016 1.00 0.00 C
804
+ ATOM 803 O ARG A 103 10.602 -8.133 170.993 1.00 0.00 O
805
+ ATOM 804 CG ARG A 103 13.100 -9.595 172.679 1.00 0.00 C
806
+ ATOM 805 CD ARG A 103 13.792 -10.468 173.717 1.00 0.00 C
807
+ ATOM 806 NE ARG A 103 13.211 -10.291 175.045 1.00 0.00 N
808
+ ATOM 807 NH1 ARG A 103 14.926 -11.362 176.164 1.00 0.00 N
809
+ ATOM 808 NH2 ARG A 103 13.147 -10.505 177.331 1.00 0.00 N
810
+ ATOM 809 CZ ARG A 103 13.763 -10.719 176.177 1.00 0.00 C
811
+ ATOM 810 N HIS A 104 10.368 -6.956 172.832 1.00 0.00 N
812
+ ATOM 811 CA HIS A 104 8.924 -7.140 172.906 1.00 0.00 C
813
+ ATOM 812 C HIS A 104 8.233 -6.575 171.669 1.00 0.00 C
814
+ ATOM 813 CB HIS A 104 8.363 -6.480 174.167 1.00 0.00 C
815
+ ATOM 814 O HIS A 104 7.414 -7.255 171.045 1.00 0.00 O
816
+ ATOM 815 CG HIS A 104 6.917 -6.777 174.407 1.00 0.00 C
817
+ ATOM 816 CD2 HIS A 104 5.814 -6.006 174.261 1.00 0.00 C
818
+ ATOM 817 ND1 HIS A 104 6.475 -8.002 174.860 1.00 0.00 N
819
+ ATOM 818 CE1 HIS A 104 5.159 -7.971 174.981 1.00 0.00 C
820
+ ATOM 819 NE2 HIS A 104 4.733 -6.771 174.624 1.00 0.00 N
821
+ ATOM 820 N VAL A 105 8.591 -5.352 171.308 1.00 0.00 N
822
+ ATOM 821 CA VAL A 105 7.972 -4.696 170.163 1.00 0.00 C
823
+ ATOM 822 C VAL A 105 8.341 -5.437 168.880 1.00 0.00 C
824
+ ATOM 823 CB VAL A 105 8.394 -3.212 170.061 1.00 0.00 C
825
+ ATOM 824 O VAL A 105 7.478 -5.709 168.042 1.00 0.00 O
826
+ ATOM 825 CG1 VAL A 105 7.909 -2.602 168.748 1.00 0.00 C
827
+ ATOM 826 CG2 VAL A 105 7.855 -2.423 171.253 1.00 0.00 C
828
+ ATOM 827 N MET A 106 9.569 -5.829 168.753 1.00 0.00 N
829
+ ATOM 828 CA MET A 106 10.028 -6.545 167.566 1.00 0.00 C
830
+ ATOM 829 C MET A 106 9.306 -7.881 167.422 1.00 0.00 C
831
+ ATOM 830 CB MET A 106 11.540 -6.771 167.624 1.00 0.00 C
832
+ ATOM 831 O MET A 106 8.895 -8.253 166.323 1.00 0.00 O
833
+ ATOM 832 CG MET A 106 12.358 -5.516 167.367 1.00 0.00 C
834
+ ATOM 833 SD MET A 106 12.273 -4.969 165.617 1.00 0.00 S
835
+ ATOM 834 CE MET A 106 13.127 -3.373 165.739 1.00 0.00 C
836
+ ATOM 835 N THR A 107 9.158 -8.564 168.507 1.00 0.00 N
837
+ ATOM 836 CA THR A 107 8.414 -9.820 168.517 1.00 0.00 C
838
+ ATOM 837 C THR A 107 6.976 -9.600 168.057 1.00 0.00 C
839
+ ATOM 838 CB THR A 107 8.415 -10.459 169.917 1.00 0.00 C
840
+ ATOM 839 O THR A 107 6.446 -10.383 167.266 1.00 0.00 O
841
+ ATOM 840 CG2 THR A 107 7.633 -11.768 169.926 1.00 0.00 C
842
+ ATOM 841 OG1 THR A 107 9.768 -10.721 170.316 1.00 0.00 O
843
+ ATOM 842 N ASN A 108 6.417 -8.506 168.544 1.00 0.00 N
844
+ ATOM 843 CA ASN A 108 5.048 -8.172 168.166 1.00 0.00 C
845
+ ATOM 844 C ASN A 108 4.948 -7.808 166.687 1.00 0.00 C
846
+ ATOM 845 CB ASN A 108 4.516 -7.029 169.032 1.00 0.00 C
847
+ ATOM 846 O ASN A 108 3.903 -8.006 166.064 1.00 0.00 O
848
+ ATOM 847 CG ASN A 108 4.096 -7.489 170.414 1.00 0.00 C
849
+ ATOM 848 ND2 ASN A 108 3.929 -6.542 171.328 1.00 0.00 N
850
+ ATOM 849 OD1 ASN A 108 3.925 -8.686 170.657 1.00 0.00 O
851
+ ATOM 850 N LEU A 109 6.044 -7.321 166.089 1.00 0.00 N
852
+ ATOM 851 CA LEU A 109 6.119 -6.994 164.669 1.00 0.00 C
853
+ ATOM 852 C LEU A 109 6.435 -8.235 163.842 1.00 0.00 C
854
+ ATOM 853 CB LEU A 109 7.179 -5.917 164.422 1.00 0.00 C
855
+ ATOM 854 O LEU A 109 6.490 -8.168 162.611 1.00 0.00 O
856
+ ATOM 855 CG LEU A 109 6.846 -4.511 164.921 1.00 0.00 C
857
+ ATOM 856 CD1 LEU A 109 8.070 -3.609 164.821 1.00 0.00 C
858
+ ATOM 857 CD2 LEU A 109 5.678 -3.926 164.133 1.00 0.00 C
859
+ ATOM 858 N GLY A 110 6.637 -9.313 164.523 1.00 0.00 N
860
+ ATOM 859 CA GLY A 110 6.876 -10.588 163.863 1.00 0.00 C
861
+ ATOM 860 C GLY A 110 8.347 -10.873 163.630 1.00 0.00 C
862
+ ATOM 861 O GLY A 110 8.698 -11.847 162.963 1.00 0.00 O
863
+ ATOM 862 N GLU A 111 9.171 -10.010 164.098 1.00 0.00 N
864
+ ATOM 863 CA GLU A 111 10.613 -10.219 163.995 1.00 0.00 C
865
+ ATOM 864 C GLU A 111 11.163 -10.896 165.247 1.00 0.00 C
866
+ ATOM 865 CB GLU A 111 11.333 -8.889 163.756 1.00 0.00 C
867
+ ATOM 866 O GLU A 111 10.983 -10.397 166.359 1.00 0.00 O
868
+ ATOM 867 CG GLU A 111 11.020 -8.253 162.411 1.00 0.00 C
869
+ ATOM 868 CD GLU A 111 12.093 -7.284 161.940 1.00 0.00 C
870
+ ATOM 869 OE1 GLU A 111 12.070 -6.879 160.756 1.00 0.00 O
871
+ ATOM 870 OE2 GLU A 111 12.966 -6.927 162.763 1.00 0.00 O
872
+ ATOM 871 N LYS A 112 11.665 -12.048 165.104 1.00 0.00 N
873
+ ATOM 872 CA LYS A 112 12.283 -12.757 166.221 1.00 0.00 C
874
+ ATOM 873 C LYS A 112 13.778 -12.460 166.300 1.00 0.00 C
875
+ ATOM 874 CB LYS A 112 12.055 -14.263 166.092 1.00 0.00 C
876
+ ATOM 875 O LYS A 112 14.563 -12.986 165.508 1.00 0.00 O
877
+ ATOM 876 CG LYS A 112 10.608 -14.689 166.298 1.00 0.00 C
878
+ ATOM 877 CD LYS A 112 10.459 -16.204 166.250 1.00 0.00 C
879
+ ATOM 878 CE LYS A 112 9.005 -16.630 166.410 1.00 0.00 C
880
+ ATOM 879 NZ LYS A 112 8.846 -18.110 166.296 1.00 0.00 N
881
+ ATOM 880 N LEU A 113 14.078 -11.566 167.109 1.00 0.00 N
882
+ ATOM 881 CA LEU A 113 15.475 -11.227 167.363 1.00 0.00 C
883
+ ATOM 882 C LEU A 113 16.009 -11.996 168.568 1.00 0.00 C
884
+ ATOM 883 CB LEU A 113 15.628 -9.723 167.595 1.00 0.00 C
885
+ ATOM 884 O LEU A 113 15.277 -12.236 169.531 1.00 0.00 O
886
+ ATOM 885 CG LEU A 113 15.257 -8.815 166.420 1.00 0.00 C
887
+ ATOM 886 CD1 LEU A 113 15.297 -7.352 166.849 1.00 0.00 C
888
+ ATOM 887 CD2 LEU A 113 16.194 -9.057 165.241 1.00 0.00 C
889
+ ATOM 888 N THR A 114 17.289 -12.378 168.446 1.00 0.00 N
890
+ ATOM 889 CA THR A 114 17.969 -12.967 169.594 1.00 0.00 C
891
+ ATOM 890 C THR A 114 18.411 -11.886 170.575 1.00 0.00 C
892
+ ATOM 891 CB THR A 114 19.191 -13.796 169.154 1.00 0.00 C
893
+ ATOM 892 O THR A 114 18.426 -10.701 170.237 1.00 0.00 O
894
+ ATOM 893 CG2 THR A 114 18.791 -14.884 168.163 1.00 0.00 C
895
+ ATOM 894 OG1 THR A 114 20.150 -12.930 168.534 1.00 0.00 O
896
+ ATOM 895 N ASP A 115 18.702 -12.318 171.745 1.00 0.00 N
897
+ ATOM 896 CA ASP A 115 19.186 -11.384 172.758 1.00 0.00 C
898
+ ATOM 897 C ASP A 115 20.415 -10.626 172.262 1.00 0.00 C
899
+ ATOM 898 CB ASP A 115 19.513 -12.124 174.057 1.00 0.00 C
900
+ ATOM 899 O ASP A 115 20.538 -9.419 172.483 1.00 0.00 O
901
+ ATOM 900 CG ASP A 115 18.276 -12.627 174.779 1.00 0.00 C
902
+ ATOM 901 OD1 ASP A 115 17.169 -12.098 174.536 1.00 0.00 O
903
+ ATOM 902 OD2 ASP A 115 18.408 -13.559 175.602 1.00 0.00 O
904
+ ATOM 903 N GLU A 116 21.229 -11.315 171.557 1.00 0.00 N
905
+ ATOM 904 CA GLU A 116 22.456 -10.724 171.030 1.00 0.00 C
906
+ ATOM 905 C GLU A 116 22.151 -9.673 169.967 1.00 0.00 C
907
+ ATOM 906 CB GLU A 116 23.369 -11.809 170.453 1.00 0.00 C
908
+ ATOM 907 O GLU A 116 22.778 -8.613 169.937 1.00 0.00 O
909
+ ATOM 908 CG GLU A 116 23.991 -12.714 171.505 1.00 0.00 C
910
+ ATOM 909 CD GLU A 116 24.833 -13.833 170.912 1.00 0.00 C
911
+ ATOM 910 OE1 GLU A 116 25.450 -14.602 171.684 1.00 0.00 O
912
+ ATOM 911 OE2 GLU A 116 24.876 -13.941 169.667 1.00 0.00 O
913
+ ATOM 912 N GLU A 117 21.175 -9.973 169.147 1.00 0.00 N
914
+ ATOM 913 CA GLU A 117 20.770 -9.044 168.097 1.00 0.00 C
915
+ ATOM 914 C GLU A 117 20.144 -7.783 168.687 1.00 0.00 C
916
+ ATOM 915 CB GLU A 117 19.789 -9.715 167.132 1.00 0.00 C
917
+ ATOM 916 O GLU A 117 20.421 -6.673 168.229 1.00 0.00 O
918
+ ATOM 917 CG GLU A 117 20.432 -10.759 166.230 1.00 0.00 C
919
+ ATOM 918 CD GLU A 117 19.419 -11.618 165.490 1.00 0.00 C
920
+ ATOM 919 OE1 GLU A 117 19.645 -11.936 164.300 1.00 0.00 O
921
+ ATOM 920 OE2 GLU A 117 18.390 -11.977 166.105 1.00 0.00 O
922
+ ATOM 921 N VAL A 118 19.367 -7.966 169.702 1.00 0.00 N
923
+ ATOM 922 CA VAL A 118 18.731 -6.838 170.373 1.00 0.00 C
924
+ ATOM 923 C VAL A 118 19.791 -5.981 171.062 1.00 0.00 C
925
+ ATOM 924 CB VAL A 118 17.677 -7.308 171.400 1.00 0.00 C
926
+ ATOM 925 O VAL A 118 19.770 -4.752 170.955 1.00 0.00 O
927
+ ATOM 926 CG1 VAL A 118 17.163 -6.130 172.225 1.00 0.00 C
928
+ ATOM 927 CG2 VAL A 118 16.522 -8.015 170.693 1.00 0.00 C
929
+ ATOM 928 N ASP A 119 20.747 -6.631 171.698 1.00 0.00 N
930
+ ATOM 929 CA ASP A 119 21.837 -5.931 172.371 1.00 0.00 C
931
+ ATOM 930 C ASP A 119 22.673 -5.130 171.375 1.00 0.00 C
932
+ ATOM 931 CB ASP A 119 22.725 -6.921 173.127 1.00 0.00 C
933
+ ATOM 932 O ASP A 119 23.077 -4.001 171.662 1.00 0.00 O
934
+ ATOM 933 CG ASP A 119 22.155 -7.319 174.477 1.00 0.00 C
935
+ ATOM 934 OD1 ASP A 119 21.282 -6.598 175.007 1.00 0.00 O
936
+ ATOM 935 OD2 ASP A 119 22.583 -8.362 175.017 1.00 0.00 O
937
+ ATOM 936 N GLU A 120 22.906 -5.712 170.257 1.00 0.00 N
938
+ ATOM 937 CA GLU A 120 23.664 -5.040 169.206 1.00 0.00 C
939
+ ATOM 938 C GLU A 120 22.918 -3.817 168.682 1.00 0.00 C
940
+ ATOM 939 CB GLU A 120 23.962 -6.007 168.057 1.00 0.00 C
941
+ ATOM 940 O GLU A 120 23.509 -2.751 168.505 1.00 0.00 O
942
+ ATOM 941 CG GLU A 120 25.230 -6.825 168.255 1.00 0.00 C
943
+ ATOM 942 CD GLU A 120 25.570 -7.703 167.062 1.00 0.00 C
944
+ ATOM 943 OE1 GLU A 120 26.632 -8.366 167.079 1.00 0.00 O
945
+ ATOM 944 OE2 GLU A 120 24.768 -7.729 166.102 1.00 0.00 O
946
+ ATOM 945 N MET A 121 21.624 -3.884 168.543 1.00 0.00 N
947
+ ATOM 946 CA MET A 121 20.798 -2.772 168.082 1.00 0.00 C
948
+ ATOM 947 C MET A 121 20.804 -1.632 169.094 1.00 0.00 C
949
+ ATOM 948 CB MET A 121 19.362 -3.238 167.828 1.00 0.00 C
950
+ ATOM 949 O MET A 121 20.905 -0.463 168.719 1.00 0.00 O
951
+ ATOM 950 CG MET A 121 19.203 -4.073 166.568 1.00 0.00 C
952
+ ATOM 951 SD MET A 121 17.450 -4.491 166.219 1.00 0.00 S
953
+ ATOM 952 CE MET A 121 16.883 -2.921 165.506 1.00 0.00 C
954
+ ATOM 953 N ILE A 122 20.666 -1.986 170.326 1.00 0.00 N
955
+ ATOM 954 CA ILE A 122 20.716 -0.986 171.387 1.00 0.00 C
956
+ ATOM 955 C ILE A 122 22.092 -0.325 171.410 1.00 0.00 C
957
+ ATOM 956 CB ILE A 122 20.396 -1.609 172.765 1.00 0.00 C
958
+ ATOM 957 O ILE A 122 22.198 0.901 171.476 1.00 0.00 O
959
+ ATOM 958 CG1 ILE A 122 18.926 -2.039 172.828 1.00 0.00 C
960
+ ATOM 959 CG2 ILE A 122 20.729 -0.626 173.891 1.00 0.00 C
961
+ ATOM 960 CD1 ILE A 122 17.947 -0.880 172.952 1.00 0.00 C
962
+ ATOM 961 N ARG A 123 23.165 -1.118 171.260 1.00 0.00 N
963
+ ATOM 962 CA ARG A 123 24.525 -0.588 171.299 1.00 0.00 C
964
+ ATOM 963 C ARG A 123 24.775 0.362 170.133 1.00 0.00 C
965
+ ATOM 964 CB ARG A 123 25.546 -1.728 171.276 1.00 0.00 C
966
+ ATOM 965 O ARG A 123 25.451 1.382 170.290 1.00 0.00 O
967
+ ATOM 966 CG ARG A 123 26.925 -1.329 171.778 1.00 0.00 C
968
+ ATOM 967 CD ARG A 123 27.918 -2.478 171.669 1.00 0.00 C
969
+ ATOM 968 NE ARG A 123 27.867 -3.346 172.842 1.00 0.00 N
970
+ ATOM 969 NH1 ARG A 123 29.014 -5.092 171.855 1.00 0.00 N
971
+ ATOM 970 NH2 ARG A 123 28.285 -5.273 174.020 1.00 0.00 N
972
+ ATOM 971 CZ ARG A 123 28.389 -4.569 172.904 1.00 0.00 C
973
+ ATOM 972 N GLU A 124 24.229 0.013 169.034 1.00 0.00 N
974
+ ATOM 973 CA GLU A 124 24.389 0.850 167.849 1.00 0.00 C
975
+ ATOM 974 C GLU A 124 23.662 2.182 168.011 1.00 0.00 C
976
+ ATOM 975 CB GLU A 124 23.879 0.121 166.603 1.00 0.00 C
977
+ ATOM 976 O GLU A 124 24.123 3.212 167.516 1.00 0.00 O
978
+ ATOM 977 CG GLU A 124 24.875 -0.871 166.021 1.00 0.00 C
979
+ ATOM 978 CD GLU A 124 24.426 -1.466 164.695 1.00 0.00 C
980
+ ATOM 979 OE1 GLU A 124 25.219 -2.190 164.055 1.00 0.00 O
981
+ ATOM 980 OE2 GLU A 124 23.269 -1.203 164.295 1.00 0.00 O
982
+ ATOM 981 N ALA A 125 22.590 2.196 168.764 1.00 0.00 N
983
+ ATOM 982 CA ALA A 125 21.783 3.399 168.948 1.00 0.00 C
984
+ ATOM 983 C ALA A 125 22.196 4.150 170.211 1.00 0.00 C
985
+ ATOM 984 CB ALA A 125 20.300 3.040 169.009 1.00 0.00 C
986
+ ATOM 985 O ALA A 125 21.941 5.350 170.339 1.00 0.00 O
987
+ ATOM 986 N ASP A 126 22.792 3.426 171.145 1.00 0.00 N
988
+ ATOM 987 CA ASP A 126 23.172 3.957 172.450 1.00 0.00 C
989
+ ATOM 988 C ASP A 126 24.469 4.759 172.361 1.00 0.00 C
990
+ ATOM 989 CB ASP A 126 23.325 2.824 173.467 1.00 0.00 C
991
+ ATOM 990 O ASP A 126 25.547 4.244 172.665 1.00 0.00 O
992
+ ATOM 991 CG ASP A 126 23.611 3.323 174.873 1.00 0.00 C
993
+ ATOM 992 OD1 ASP A 126 23.527 4.546 175.115 1.00 0.00 O
994
+ ATOM 993 OD2 ASP A 126 23.928 2.486 175.745 1.00 0.00 O
995
+ ATOM 994 N ILE A 127 24.368 5.967 172.123 1.00 0.00 N
996
+ ATOM 995 CA ILE A 127 25.502 6.849 171.874 1.00 0.00 C
997
+ ATOM 996 C ILE A 127 26.137 7.260 173.200 1.00 0.00 C
998
+ ATOM 997 CB ILE A 127 25.080 8.100 171.071 1.00 0.00 C
999
+ ATOM 998 O ILE A 127 27.358 7.411 173.291 1.00 0.00 O
1000
+ ATOM 999 CG1 ILE A 127 24.541 7.694 169.695 1.00 0.00 C
1001
+ ATOM 1000 CG2 ILE A 127 26.254 9.075 170.933 1.00 0.00 C
1002
+ ATOM 1001 CD1 ILE A 127 23.938 8.846 168.902 1.00 0.00 C
1003
+ ATOM 1002 N ASP A 128 25.323 7.355 174.225 1.00 0.00 N
1004
+ ATOM 1003 CA ASP A 128 25.861 7.835 175.495 1.00 0.00 C
1005
+ ATOM 1004 C ASP A 128 26.306 6.671 176.378 1.00 0.00 C
1006
+ ATOM 1005 CB ASP A 128 24.826 8.688 176.230 1.00 0.00 C
1007
+ ATOM 1006 O ASP A 128 26.942 6.879 177.413 1.00 0.00 O
1008
+ ATOM 1007 CG ASP A 128 23.587 7.906 176.627 1.00 0.00 C
1009
+ ATOM 1008 OD1 ASP A 128 23.554 6.672 176.426 1.00 0.00 O
1010
+ ATOM 1009 OD2 ASP A 128 22.634 8.528 177.144 1.00 0.00 O
1011
+ ATOM 1010 N GLY A 129 26.026 5.413 175.971 1.00 0.00 N
1012
+ ATOM 1011 CA GLY A 129 26.537 4.197 176.584 1.00 0.00 C
1013
+ ATOM 1012 C GLY A 129 25.837 3.843 177.882 1.00 0.00 C
1014
+ ATOM 1013 O GLY A 129 26.414 3.178 178.744 1.00 0.00 O
1015
+ ATOM 1014 N ASP A 130 24.611 4.231 178.040 1.00 0.00 N
1016
+ ATOM 1015 CA ASP A 130 23.893 3.963 179.282 1.00 0.00 C
1017
+ ATOM 1016 C ASP A 130 23.086 2.670 179.183 1.00 0.00 C
1018
+ ATOM 1017 CB ASP A 130 22.971 5.133 179.632 1.00 0.00 C
1019
+ ATOM 1018 O ASP A 130 22.487 2.229 180.166 1.00 0.00 O
1020
+ ATOM 1019 CG ASP A 130 21.802 5.274 178.673 1.00 0.00 C
1021
+ ATOM 1020 OD1 ASP A 130 21.807 4.624 177.605 1.00 0.00 O
1022
+ ATOM 1021 OD2 ASP A 130 20.868 6.044 178.986 1.00 0.00 O
1023
+ ATOM 1022 N GLY A 131 23.143 2.074 178.032 1.00 0.00 N
1024
+ ATOM 1023 CA GLY A 131 22.510 0.781 177.823 1.00 0.00 C
1025
+ ATOM 1024 C GLY A 131 21.045 0.887 177.444 1.00 0.00 C
1026
+ ATOM 1025 O GLY A 131 20.334 -0.118 177.407 1.00 0.00 O
1027
+ ATOM 1026 N GLN A 132 20.550 2.106 177.274 1.00 0.00 N
1028
+ ATOM 1027 CA GLN A 132 19.186 2.373 176.831 1.00 0.00 C
1029
+ ATOM 1028 C GLN A 132 19.165 3.384 175.688 1.00 0.00 C
1030
+ ATOM 1029 CB GLN A 132 18.333 2.879 177.996 1.00 0.00 C
1031
+ ATOM 1030 O GLN A 132 20.173 4.042 175.416 1.00 0.00 O
1032
+ ATOM 1031 CG GLN A 132 18.248 1.907 179.165 1.00 0.00 C
1033
+ ATOM 1032 CD GLN A 132 17.344 2.403 180.277 1.00 0.00 C
1034
+ ATOM 1033 NE2 GLN A 132 17.407 1.746 181.430 1.00 0.00 N
1035
+ ATOM 1034 OE1 GLN A 132 16.596 3.370 180.102 1.00 0.00 O
1036
+ ATOM 1035 N VAL A 133 18.079 3.388 174.950 1.00 0.00 N
1037
+ ATOM 1036 CA VAL A 133 17.952 4.319 173.832 1.00 0.00 C
1038
+ ATOM 1037 C VAL A 133 16.989 5.445 174.204 1.00 0.00 C
1039
+ ATOM 1038 CB VAL A 133 17.468 3.604 172.551 1.00 0.00 C
1040
+ ATOM 1039 O VAL A 133 15.807 5.199 174.458 1.00 0.00 O
1041
+ ATOM 1040 CG1 VAL A 133 17.327 4.598 171.399 1.00 0.00 C
1042
+ ATOM 1041 CG2 VAL A 133 18.429 2.477 172.175 1.00 0.00 C
1043
+ ATOM 1042 N ASN A 134 17.522 6.614 174.332 1.00 0.00 N
1044
+ ATOM 1043 CA ASN A 134 16.656 7.759 174.588 1.00 0.00 C
1045
+ ATOM 1044 C ASN A 134 16.077 8.325 173.295 1.00 0.00 C
1046
+ ATOM 1045 CB ASN A 134 17.413 8.846 175.352 1.00 0.00 C
1047
+ ATOM 1046 O ASN A 134 16.409 7.857 172.204 1.00 0.00 O
1048
+ ATOM 1047 CG ASN A 134 18.599 9.386 174.576 1.00 0.00 C
1049
+ ATOM 1048 ND2 ASN A 134 19.757 9.441 175.225 1.00 0.00 N
1050
+ ATOM 1049 OD1 ASN A 134 18.475 9.751 173.404 1.00 0.00 O
1051
+ ATOM 1050 N TYR A 135 15.208 9.290 173.380 1.00 0.00 N
1052
+ ATOM 1051 CA TYR A 135 14.495 9.823 172.225 1.00 0.00 C
1053
+ ATOM 1052 C TYR A 135 15.467 10.402 171.204 1.00 0.00 C
1054
+ ATOM 1053 CB TYR A 135 13.493 10.897 172.659 1.00 0.00 C
1055
+ ATOM 1054 O TYR A 135 15.317 10.182 169.999 1.00 0.00 O
1056
+ ATOM 1055 CG TYR A 135 12.714 11.498 171.514 1.00 0.00 C
1057
+ ATOM 1056 CD1 TYR A 135 12.953 12.806 171.096 1.00 0.00 C
1058
+ ATOM 1057 CD2 TYR A 135 11.739 10.763 170.850 1.00 0.00 C
1059
+ ATOM 1058 CE1 TYR A 135 12.236 13.366 170.043 1.00 0.00 C
1060
+ ATOM 1059 CE2 TYR A 135 11.017 11.313 169.796 1.00 0.00 C
1061
+ ATOM 1060 OH TYR A 135 10.561 13.162 168.357 1.00 0.00 O
1062
+ ATOM 1061 CZ TYR A 135 11.272 12.613 169.400 1.00 0.00 C
1063
+ ATOM 1062 N GLU A 136 16.466 11.075 171.673 1.00 0.00 N
1064
+ ATOM 1063 CA GLU A 136 17.444 11.681 170.774 1.00 0.00 C
1065
+ ATOM 1064 C GLU A 136 18.212 10.617 169.996 1.00 0.00 C
1066
+ ATOM 1065 CB GLU A 136 18.418 12.565 171.556 1.00 0.00 C
1067
+ ATOM 1066 O GLU A 136 18.397 10.740 168.782 1.00 0.00 O
1068
+ ATOM 1067 CG GLU A 136 17.782 13.824 172.128 1.00 0.00 C
1069
+ ATOM 1068 CD GLU A 136 18.752 14.673 172.935 1.00 0.00 C
1070
+ ATOM 1069 OE1 GLU A 136 18.350 15.752 173.428 1.00 0.00 O
1071
+ ATOM 1070 OE2 GLU A 136 19.923 14.257 173.075 1.00 0.00 O
1072
+ ATOM 1071 N GLU A 137 18.599 9.626 170.668 1.00 0.00 N
1073
+ ATOM 1072 CA GLU A 137 19.298 8.505 170.048 1.00 0.00 C
1074
+ ATOM 1073 C GLU A 137 18.393 7.766 169.065 1.00 0.00 C
1075
+ ATOM 1074 CB GLU A 137 19.818 7.537 171.113 1.00 0.00 C
1076
+ ATOM 1075 O GLU A 137 18.833 7.375 167.981 1.00 0.00 O
1077
+ ATOM 1076 CG GLU A 137 20.972 8.090 171.936 1.00 0.00 C
1078
+ ATOM 1077 CD GLU A 137 21.266 7.273 173.184 1.00 0.00 C
1079
+ ATOM 1078 OE1 GLU A 137 22.409 7.329 173.691 1.00 0.00 O
1080
+ ATOM 1079 OE2 GLU A 137 20.345 6.570 173.657 1.00 0.00 O
1081
+ ATOM 1080 N PHE A 138 17.165 7.646 169.477 1.00 0.00 N
1082
+ ATOM 1081 CA PHE A 138 16.175 6.999 168.626 1.00 0.00 C
1083
+ ATOM 1082 C PHE A 138 15.964 7.793 167.342 1.00 0.00 C
1084
+ ATOM 1083 CB PHE A 138 14.845 6.840 169.369 1.00 0.00 C
1085
+ ATOM 1084 O PHE A 138 15.938 7.221 166.249 1.00 0.00 O
1086
+ ATOM 1085 CG PHE A 138 13.815 6.048 168.610 1.00 0.00 C
1087
+ ATOM 1086 CD1 PHE A 138 12.759 6.685 167.972 1.00 0.00 C
1088
+ ATOM 1087 CD2 PHE A 138 13.905 4.664 168.535 1.00 0.00 C
1089
+ ATOM 1088 CE1 PHE A 138 11.805 5.954 167.268 1.00 0.00 C
1090
+ ATOM 1089 CE2 PHE A 138 12.955 3.926 167.834 1.00 0.00 C
1091
+ ATOM 1090 CZ PHE A 138 11.905 4.574 167.202 1.00 0.00 C
1092
+ ATOM 1091 N VAL A 139 15.886 9.074 167.381 1.00 0.00 N
1093
+ ATOM 1092 CA VAL A 139 15.730 9.951 166.224 1.00 0.00 C
1094
+ ATOM 1093 C VAL A 139 16.928 9.792 165.291 1.00 0.00 C
1095
+ ATOM 1094 CB VAL A 139 15.578 11.427 166.649 1.00 0.00 C
1096
+ ATOM 1095 O VAL A 139 16.764 9.666 164.075 1.00 0.00 O
1097
+ ATOM 1096 CG1 VAL A 139 15.653 12.350 165.433 1.00 0.00 C
1098
+ ATOM 1097 CG2 VAL A 139 14.263 11.634 167.398 1.00 0.00 C
1099
+ ATOM 1098 N GLN A 140 18.083 9.709 165.791 1.00 0.00 N
1100
+ ATOM 1099 CA GLN A 140 19.303 9.570 165.003 1.00 0.00 C
1101
+ ATOM 1100 C GLN A 140 19.341 8.228 164.277 1.00 0.00 C
1102
+ ATOM 1101 CB GLN A 140 20.537 9.721 165.894 1.00 0.00 C
1103
+ ATOM 1102 O GLN A 140 19.747 8.157 163.115 1.00 0.00 O
1104
+ ATOM 1103 CG GLN A 140 20.822 11.156 166.315 1.00 0.00 C
1105
+ ATOM 1104 CD GLN A 140 22.166 11.312 167.000 1.00 0.00 C
1106
+ ATOM 1105 NE2 GLN A 140 22.526 12.548 167.327 1.00 0.00 N
1107
+ ATOM 1106 OE1 GLN A 140 22.876 10.327 167.234 1.00 0.00 O
1108
+ ATOM 1107 N MET A 141 18.896 7.259 164.944 1.00 0.00 N
1109
+ ATOM 1108 CA MET A 141 18.841 5.921 164.361 1.00 0.00 C
1110
+ ATOM 1109 C MET A 141 17.853 5.873 163.200 1.00 0.00 C
1111
+ ATOM 1110 CB MET A 141 18.455 4.888 165.421 1.00 0.00 C
1112
+ ATOM 1111 O MET A 141 18.103 5.207 162.194 1.00 0.00 O
1113
+ ATOM 1112 CG MET A 141 18.506 3.452 164.924 1.00 0.00 C
1114
+ ATOM 1113 SD MET A 141 17.788 2.266 166.126 1.00 0.00 S
1115
+ ATOM 1114 CE MET A 141 18.993 2.409 167.475 1.00 0.00 C
1116
+ ATOM 1115 N MET A 142 16.771 6.590 163.426 1.00 0.00 N
1117
+ ATOM 1116 CA MET A 142 15.718 6.568 162.415 1.00 0.00 C
1118
+ ATOM 1117 C MET A 142 16.080 7.461 161.233 1.00 0.00 C
1119
+ ATOM 1118 CB MET A 142 14.384 7.014 163.018 1.00 0.00 C
1120
+ ATOM 1119 O MET A 142 15.590 7.254 160.121 1.00 0.00 O
1121
+ ATOM 1120 CG MET A 142 13.762 5.991 163.955 1.00 0.00 C
1122
+ ATOM 1121 SD MET A 142 13.203 4.482 163.074 1.00 0.00 S
1123
+ ATOM 1122 CE MET A 142 11.604 5.055 162.439 1.00 0.00 C
1124
+ ATOM 1123 N THR A 143 16.901 8.408 161.527 1.00 0.00 N
1125
+ ATOM 1124 CA THR A 143 17.254 9.358 160.478 1.00 0.00 C
1126
+ ATOM 1125 C THR A 143 18.618 9.023 159.881 1.00 0.00 C
1127
+ ATOM 1126 CB THR A 143 17.267 10.802 161.013 1.00 0.00 C
1128
+ ATOM 1127 O THR A 143 19.058 9.665 158.925 1.00 0.00 O
1129
+ ATOM 1128 CG2 THR A 143 15.854 11.282 161.331 1.00 0.00 C
1130
+ ATOM 1129 OG1 THR A 143 18.058 10.858 162.205 1.00 0.00 O
1131
+ ATOM 1130 N ALA A 144 19.432 8.146 160.479 1.00 0.00 N
1132
+ ATOM 1131 CA ALA A 144 20.756 7.747 160.008 1.00 0.00 C
1133
+ ATOM 1132 C ALA A 144 20.657 6.922 158.728 1.00 0.00 C
1134
+ ATOM 1133 CB ALA A 144 21.490 6.959 161.090 1.00 0.00 C
1135
+ ATOM 1134 O ALA A 144 19.679 6.199 158.522 1.00 0.00 O
1136
+ ATOM 1135 OXT ALA A 144 21.730 7.391 158.419 1.00 0.00 O
1137
+ TER 1136 ALA A 144
1138
+ END
6m7h/6m7h_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N LEU A 1 1.541 17.970 144.277 1.00 0.00 N
3
+ ATOM 2 CA LEU A 1 0.498 18.678 145.012 1.00 0.00 C
4
+ ATOM 3 C LEU A 1 -0.833 18.606 144.273 1.00 0.00 C
5
+ ATOM 4 CB LEU A 1 0.896 20.140 145.230 1.00 0.00 C
6
+ ATOM 5 O LEU A 1 -0.892 18.854 143.066 1.00 0.00 O
7
+ ATOM 6 CG LEU A 1 1.973 20.400 146.284 1.00 0.00 C
8
+ ATOM 7 CD1 LEU A 1 2.670 21.730 146.013 1.00 0.00 C
9
+ ATOM 8 CD2 LEU A 1 1.367 20.385 147.684 1.00 0.00 C
10
+ ATOM 9 N THR A 2 -1.995 18.129 144.993 1.00 0.00 N
11
+ ATOM 10 CA THR A 2 -3.321 18.146 144.387 1.00 0.00 C
12
+ ATOM 11 C THR A 2 -3.797 19.580 144.169 1.00 0.00 C
13
+ ATOM 12 CB THR A 2 -4.343 17.389 145.255 1.00 0.00 C
14
+ ATOM 13 O THR A 2 -3.253 20.516 144.758 1.00 0.00 O
15
+ ATOM 14 CG2 THR A 2 -3.847 15.985 145.587 1.00 0.00 C
16
+ ATOM 15 OG1 THR A 2 -4.553 18.110 146.474 1.00 0.00 O
17
+ ATOM 16 N GLU A 3 -4.648 19.994 143.124 1.00 0.00 N
18
+ ATOM 17 CA GLU A 3 -5.249 21.307 142.917 1.00 0.00 C
19
+ ATOM 18 C GLU A 3 -5.825 21.862 144.217 1.00 0.00 C
20
+ ATOM 19 CB GLU A 3 -6.341 21.237 141.847 1.00 0.00 C
21
+ ATOM 20 O GLU A 3 -5.754 23.067 144.468 1.00 0.00 O
22
+ ATOM 21 CG GLU A 3 -5.806 21.226 140.422 1.00 0.00 C
23
+ ATOM 22 CD GLU A 3 -6.899 21.321 139.370 1.00 0.00 C
24
+ ATOM 23 OE1 GLU A 3 -8.096 21.293 139.733 1.00 0.00 O
25
+ ATOM 24 OE2 GLU A 3 -6.555 21.422 138.171 1.00 0.00 O
26
+ ATOM 25 N GLU A 4 -6.424 20.896 144.986 1.00 0.00 N
27
+ ATOM 26 CA GLU A 4 -6.989 21.309 146.268 1.00 0.00 C
28
+ ATOM 27 C GLU A 4 -5.902 21.813 147.213 1.00 0.00 C
29
+ ATOM 28 CB GLU A 4 -7.755 20.152 146.915 1.00 0.00 C
30
+ ATOM 29 O GLU A 4 -6.087 22.823 147.897 1.00 0.00 O
31
+ ATOM 30 CG GLU A 4 -8.756 20.594 147.974 1.00 0.00 C
32
+ ATOM 31 CD GLU A 4 -9.618 19.455 148.495 1.00 0.00 C
33
+ ATOM 32 OE1 GLU A 4 -9.484 18.314 147.997 1.00 0.00 O
34
+ ATOM 33 OE2 GLU A 4 -10.434 19.706 149.411 1.00 0.00 O
35
+ ATOM 34 N GLN A 5 -4.779 21.131 147.258 1.00 0.00 N
36
+ ATOM 35 CA GLN A 5 -3.676 21.545 148.117 1.00 0.00 C
37
+ ATOM 36 C GLN A 5 -3.123 22.901 147.687 1.00 0.00 C
38
+ ATOM 37 CB GLN A 5 -2.562 20.496 148.105 1.00 0.00 C
39
+ ATOM 38 O GLN A 5 -2.833 23.753 148.530 1.00 0.00 O
40
+ ATOM 39 CG GLN A 5 -2.912 19.218 148.855 1.00 0.00 C
41
+ ATOM 40 CD GLN A 5 -1.851 18.143 148.711 1.00 0.00 C
42
+ ATOM 41 NE2 GLN A 5 -1.705 17.312 149.737 1.00 0.00 N
43
+ ATOM 42 OE1 GLN A 5 -1.169 18.060 147.684 1.00 0.00 O
44
+ ATOM 43 N ILE A 6 -3.044 23.074 146.375 1.00 0.00 N
45
+ ATOM 44 CA ILE A 6 -2.540 24.331 145.832 1.00 0.00 C
46
+ ATOM 45 C ILE A 6 -3.472 25.475 146.225 1.00 0.00 C
47
+ ATOM 46 CB ILE A 6 -2.395 24.264 144.294 1.00 0.00 C
48
+ ATOM 47 O ILE A 6 -3.014 26.552 146.612 1.00 0.00 O
49
+ ATOM 48 CG1 ILE A 6 -1.299 23.265 143.905 1.00 0.00 C
50
+ ATOM 49 CG2 ILE A 6 -2.101 25.652 143.719 1.00 0.00 C
51
+ ATOM 50 CD1 ILE A 6 -1.159 23.054 142.404 1.00 0.00 C
52
+ ATOM 51 N ALA A 7 -4.786 25.235 146.171 1.00 0.00 N
53
+ ATOM 52 CA ALA A 7 -5.768 26.242 146.564 1.00 0.00 C
54
+ ATOM 53 C ALA A 7 -5.618 26.608 148.039 1.00 0.00 C
55
+ ATOM 54 CB ALA A 7 -7.184 25.744 146.284 1.00 0.00 C
56
+ ATOM 55 O ALA A 7 -5.710 27.782 148.407 1.00 0.00 O
57
+ ATOM 56 N GLU A 8 -5.426 25.611 148.855 1.00 0.00 N
58
+ ATOM 57 CA GLU A 8 -5.244 25.856 150.282 1.00 0.00 C
59
+ ATOM 58 C GLU A 8 -3.978 26.665 150.546 1.00 0.00 C
60
+ ATOM 59 CB GLU A 8 -5.193 24.534 151.053 1.00 0.00 C
61
+ ATOM 60 O GLU A 8 -3.979 27.579 151.375 1.00 0.00 O
62
+ ATOM 61 CG GLU A 8 -6.547 23.856 151.200 1.00 0.00 C
63
+ ATOM 62 CD GLU A 8 -6.475 22.523 151.929 1.00 0.00 C
64
+ ATOM 63 OE1 GLU A 8 -5.372 22.134 152.374 1.00 0.00 O
65
+ ATOM 64 OE2 GLU A 8 -7.531 21.863 152.055 1.00 0.00 O
66
+ ATOM 65 N PHE A 9 -2.968 26.361 149.798 1.00 0.00 N
67
+ ATOM 66 CA PHE A 9 -1.699 27.053 149.979 1.00 0.00 C
68
+ ATOM 67 C PHE A 9 -1.782 28.483 149.457 1.00 0.00 C
69
+ ATOM 68 CB PHE A 9 -0.568 26.301 149.270 1.00 0.00 C
70
+ ATOM 69 O PHE A 9 -1.142 29.386 150.000 1.00 0.00 O
71
+ ATOM 70 CG PHE A 9 -0.167 25.023 149.956 1.00 0.00 C
72
+ ATOM 71 CD1 PHE A 9 0.139 25.011 151.312 1.00 0.00 C
73
+ ATOM 72 CD2 PHE A 9 -0.096 23.831 149.245 1.00 0.00 C
74
+ ATOM 73 CE1 PHE A 9 0.511 23.829 151.949 1.00 0.00 C
75
+ ATOM 74 CE2 PHE A 9 0.273 22.647 149.875 1.00 0.00 C
76
+ ATOM 75 CZ PHE A 9 0.578 22.648 151.227 1.00 0.00 C
77
+ ATOM 76 N LYS A 10 -2.593 28.623 148.406 1.00 0.00 N
78
+ ATOM 77 CA LYS A 10 -2.824 29.979 147.914 1.00 0.00 C
79
+ ATOM 78 C LYS A 10 -3.522 30.834 148.967 1.00 0.00 C
80
+ ATOM 79 CB LYS A 10 -3.652 29.949 146.629 1.00 0.00 C
81
+ ATOM 80 O LYS A 10 -3.186 32.008 149.143 1.00 0.00 O
82
+ ATOM 81 CG LYS A 10 -2.822 29.837 145.358 1.00 0.00 C
83
+ ATOM 82 CD LYS A 10 -3.695 29.899 144.112 1.00 0.00 C
84
+ ATOM 83 CE LYS A 10 -2.867 29.767 142.841 1.00 0.00 C
85
+ ATOM 84 NZ LYS A 10 -3.721 29.811 141.616 1.00 0.00 N
86
+ ATOM 85 N GLU A 11 -4.518 30.197 149.624 1.00 0.00 N
87
+ ATOM 86 CA GLU A 11 -5.197 30.910 150.702 1.00 0.00 C
88
+ ATOM 87 C GLU A 11 -4.231 31.251 151.833 1.00 0.00 C
89
+ ATOM 88 CB GLU A 11 -6.366 30.081 151.242 1.00 0.00 C
90
+ ATOM 89 O GLU A 11 -4.240 32.371 152.348 1.00 0.00 O
91
+ ATOM 90 CG GLU A 11 -7.344 30.878 152.092 1.00 0.00 C
92
+ ATOM 91 CD GLU A 11 -8.568 30.077 152.508 1.00 0.00 C
93
+ ATOM 92 OE1 GLU A 11 -8.687 28.898 152.106 1.00 0.00 O
94
+ ATOM 93 OE2 GLU A 11 -9.414 30.634 153.243 1.00 0.00 O
95
+ ATOM 94 N ALA A 12 -3.460 30.275 152.205 1.00 0.00 N
96
+ ATOM 95 CA ALA A 12 -2.471 30.525 153.250 1.00 0.00 C
97
+ ATOM 96 C ALA A 12 -1.497 31.624 152.833 1.00 0.00 C
98
+ ATOM 97 CB ALA A 12 -1.712 29.243 153.581 1.00 0.00 C
99
+ ATOM 98 O ALA A 12 -1.155 32.495 153.636 1.00 0.00 O
100
+ ATOM 99 N PHE A 13 -1.063 31.581 151.580 1.00 0.00 N
101
+ ATOM 100 CA PHE A 13 -0.161 32.586 151.031 1.00 0.00 C
102
+ ATOM 101 C PHE A 13 -0.779 33.976 151.127 1.00 0.00 C
103
+ ATOM 102 CB PHE A 13 0.182 32.264 149.574 1.00 0.00 C
104
+ ATOM 103 O PHE A 13 -0.094 34.944 151.468 1.00 0.00 O
105
+ ATOM 104 CG PHE A 13 1.152 33.230 148.950 1.00 0.00 C
106
+ ATOM 105 CD1 PHE A 13 2.520 33.092 149.153 1.00 0.00 C
107
+ ATOM 106 CD2 PHE A 13 0.697 34.278 148.160 1.00 0.00 C
108
+ ATOM 107 CE1 PHE A 13 3.421 33.985 148.578 1.00 0.00 C
109
+ ATOM 108 CE2 PHE A 13 1.592 35.174 147.581 1.00 0.00 C
110
+ ATOM 109 CZ PHE A 13 2.953 35.026 147.792 1.00 0.00 C
111
+ ATOM 110 N SER A 14 -2.043 34.050 150.871 1.00 0.00 N
112
+ ATOM 111 CA SER A 14 -2.730 35.338 150.907 1.00 0.00 C
113
+ ATOM 112 C SER A 14 -2.792 35.892 152.326 1.00 0.00 C
114
+ ATOM 113 CB SER A 14 -4.145 35.207 150.340 1.00 0.00 C
115
+ ATOM 114 O SER A 14 -2.838 37.108 152.522 1.00 0.00 O
116
+ ATOM 115 OG SER A 14 -4.961 34.427 151.197 1.00 0.00 O
117
+ ATOM 116 N LEU A 15 -2.825 34.956 153.250 1.00 0.00 N
118
+ ATOM 117 CA LEU A 15 -2.835 35.389 154.643 1.00 0.00 C
119
+ ATOM 118 C LEU A 15 -1.508 36.039 155.020 1.00 0.00 C
120
+ ATOM 119 CB LEU A 15 -3.119 34.205 155.570 1.00 0.00 C
121
+ ATOM 120 O LEU A 15 -1.470 36.946 155.854 1.00 0.00 O
122
+ ATOM 121 CG LEU A 15 -4.538 33.635 155.527 1.00 0.00 C
123
+ ATOM 122 CD1 LEU A 15 -4.622 32.360 156.360 1.00 0.00 C
124
+ ATOM 123 CD2 LEU A 15 -5.544 34.669 156.020 1.00 0.00 C
125
+ ATOM 124 N PHE A 16 -0.483 35.565 154.380 1.00 0.00 N
126
+ ATOM 125 CA PHE A 16 0.846 36.120 154.610 1.00 0.00 C
127
+ ATOM 126 C PHE A 16 1.048 37.393 153.799 1.00 0.00 C
128
+ ATOM 127 CB PHE A 16 1.927 35.093 154.255 1.00 0.00 C
129
+ ATOM 128 O PHE A 16 1.674 38.344 154.273 1.00 0.00 O
130
+ ATOM 129 CG PHE A 16 2.124 34.032 155.303 1.00 0.00 C
131
+ ATOM 130 CD1 PHE A 16 3.053 34.206 156.322 1.00 0.00 C
132
+ ATOM 131 CD2 PHE A 16 1.380 32.860 155.269 1.00 0.00 C
133
+ ATOM 132 CE1 PHE A 16 3.238 33.225 157.293 1.00 0.00 C
134
+ ATOM 133 CE2 PHE A 16 1.560 31.875 156.237 1.00 0.00 C
135
+ ATOM 134 CZ PHE A 16 2.489 32.059 157.247 1.00 0.00 C
136
+ ATOM 135 N ASP A 17 0.626 37.300 152.523 1.00 0.00 N
137
+ ATOM 136 CA ASP A 17 0.728 38.433 151.608 1.00 0.00 C
138
+ ATOM 137 C ASP A 17 -0.280 39.522 151.968 1.00 0.00 C
139
+ ATOM 138 CB ASP A 17 0.515 37.977 150.163 1.00 0.00 C
140
+ ATOM 139 O ASP A 17 -1.261 39.730 151.251 1.00 0.00 O
141
+ ATOM 140 CG ASP A 17 0.749 39.084 149.151 1.00 0.00 C
142
+ ATOM 141 OD1 ASP A 17 1.418 40.085 149.486 1.00 0.00 O
143
+ ATOM 142 OD2 ASP A 17 0.256 38.957 148.010 1.00 0.00 O
144
+ ATOM 143 N LYS A 18 -0.123 40.317 152.994 1.00 0.00 N
145
+ ATOM 144 CA LYS A 18 -1.076 41.288 153.522 1.00 0.00 C
146
+ ATOM 145 C LYS A 18 -1.386 42.370 152.493 1.00 0.00 C
147
+ ATOM 146 CB LYS A 18 -0.541 41.923 154.807 1.00 0.00 C
148
+ ATOM 147 O LYS A 18 -2.510 42.872 152.430 1.00 0.00 O
149
+ ATOM 148 CG LYS A 18 -0.546 40.989 156.008 1.00 0.00 C
150
+ ATOM 149 CD LYS A 18 -0.484 41.764 157.317 1.00 0.00 C
151
+ ATOM 150 CE LYS A 18 -0.668 40.847 158.520 1.00 0.00 C
152
+ ATOM 151 NZ LYS A 18 -0.823 41.621 159.788 1.00 0.00 N
153
+ ATOM 152 N ASP A 19 -0.424 42.782 151.697 1.00 0.00 N
154
+ ATOM 153 CA ASP A 19 -0.678 43.868 150.754 1.00 0.00 C
155
+ ATOM 154 C ASP A 19 -1.104 43.324 149.393 1.00 0.00 C
156
+ ATOM 155 CB ASP A 19 0.564 44.749 150.604 1.00 0.00 C
157
+ ATOM 156 O ASP A 19 -1.338 44.092 148.457 1.00 0.00 O
158
+ ATOM 157 CG ASP A 19 1.766 43.993 150.066 1.00 0.00 C
159
+ ATOM 158 OD1 ASP A 19 1.661 42.770 149.828 1.00 0.00 O
160
+ ATOM 159 OD2 ASP A 19 2.829 44.624 149.883 1.00 0.00 O
161
+ ATOM 160 N GLY A 20 -1.146 42.069 149.064 1.00 0.00 N
162
+ ATOM 161 CA GLY A 20 -1.670 41.466 147.848 1.00 0.00 C
163
+ ATOM 162 C GLY A 20 -0.751 41.637 146.654 1.00 0.00 C
164
+ ATOM 163 O GLY A 20 -1.209 41.664 145.509 1.00 0.00 O
165
+ ATOM 164 N ASP A 21 0.484 41.927 146.818 1.00 0.00 N
166
+ ATOM 165 CA ASP A 21 1.337 42.193 145.664 1.00 0.00 C
167
+ ATOM 166 C ASP A 21 1.961 40.905 145.132 1.00 0.00 C
168
+ ATOM 167 CB ASP A 21 2.433 43.197 146.028 1.00 0.00 C
169
+ ATOM 168 O ASP A 21 2.761 40.937 144.196 1.00 0.00 O
170
+ ATOM 169 CG ASP A 21 3.396 42.670 147.078 1.00 0.00 C
171
+ ATOM 170 OD1 ASP A 21 3.121 41.609 147.679 1.00 0.00 O
172
+ ATOM 171 OD2 ASP A 21 4.437 43.322 147.306 1.00 0.00 O
173
+ ATOM 172 N GLY A 22 1.522 39.745 145.761 1.00 0.00 N
174
+ ATOM 173 CA GLY A 22 1.947 38.452 145.248 1.00 0.00 C
175
+ ATOM 174 C GLY A 22 3.268 37.985 145.828 1.00 0.00 C
176
+ ATOM 175 O GLY A 22 3.865 37.025 145.335 1.00 0.00 O
177
+ ATOM 176 N THR A 23 3.831 38.720 146.772 1.00 0.00 N
178
+ ATOM 177 CA THR A 23 5.085 38.328 147.405 1.00 0.00 C
179
+ ATOM 178 C THR A 23 4.995 38.478 148.921 1.00 0.00 C
180
+ ATOM 179 CB THR A 23 6.265 39.162 146.874 1.00 0.00 C
181
+ ATOM 180 O THR A 23 4.184 39.256 149.427 1.00 0.00 O
182
+ ATOM 181 CG2 THR A 23 6.346 39.091 145.352 1.00 0.00 C
183
+ ATOM 182 OG1 THR A 23 6.093 40.528 147.269 1.00 0.00 O
184
+ ATOM 183 N ILE A 24 5.671 37.700 149.592 1.00 0.00 N
185
+ ATOM 184 CA ILE A 24 5.803 37.786 151.043 1.00 0.00 C
186
+ ATOM 185 C ILE A 24 7.160 38.387 151.403 1.00 0.00 C
187
+ ATOM 186 CB ILE A 24 5.635 36.402 151.709 1.00 0.00 C
188
+ ATOM 187 O ILE A 24 8.203 37.850 151.023 1.00 0.00 O
189
+ ATOM 188 CG1 ILE A 24 4.253 35.821 151.390 1.00 0.00 C
190
+ ATOM 189 CG2 ILE A 24 5.851 36.501 153.222 1.00 0.00 C
191
+ ATOM 190 CD1 ILE A 24 4.093 34.358 151.780 1.00 0.00 C
192
+ ATOM 191 N THR A 25 7.131 39.499 152.107 1.00 0.00 N
193
+ ATOM 192 CA THR A 25 8.344 40.174 152.553 1.00 0.00 C
194
+ ATOM 193 C THR A 25 8.696 39.767 153.981 1.00 0.00 C
195
+ ATOM 194 CB THR A 25 8.192 41.705 152.475 1.00 0.00 C
196
+ ATOM 195 O THR A 25 7.905 39.108 154.656 1.00 0.00 O
197
+ ATOM 196 CG2 THR A 25 7.769 42.145 151.078 1.00 0.00 C
198
+ ATOM 197 OG1 THR A 25 7.201 42.129 153.419 1.00 0.00 O
199
+ ATOM 198 N THR A 26 9.856 40.118 154.453 1.00 0.00 N
200
+ ATOM 199 CA THR A 26 10.268 39.876 155.831 1.00 0.00 C
201
+ ATOM 200 C THR A 26 9.272 40.490 156.810 1.00 0.00 C
202
+ ATOM 201 CB THR A 26 11.673 40.446 156.101 1.00 0.00 C
203
+ ATOM 202 O THR A 26 8.966 39.897 157.846 1.00 0.00 O
204
+ ATOM 203 CG2 THR A 26 12.743 39.645 155.366 1.00 0.00 C
205
+ ATOM 204 OG1 THR A 26 11.724 41.808 155.659 1.00 0.00 O
206
+ ATOM 205 N LYS A 27 8.816 41.661 156.456 1.00 0.00 N
207
+ ATOM 206 CA LYS A 27 7.853 42.355 157.307 1.00 0.00 C
208
+ ATOM 207 C LYS A 27 6.552 41.566 157.421 1.00 0.00 C
209
+ ATOM 208 CB LYS A 27 7.569 43.757 156.764 1.00 0.00 C
210
+ ATOM 209 O LYS A 27 6.000 41.425 158.515 1.00 0.00 O
211
+ ATOM 210 CG LYS A 27 6.759 44.634 157.707 1.00 0.00 C
212
+ ATOM 211 CD LYS A 27 6.557 46.031 157.136 1.00 0.00 C
213
+ ATOM 212 CE LYS A 27 5.658 46.877 158.029 1.00 0.00 C
214
+ ATOM 213 NZ LYS A 27 5.402 48.225 157.440 1.00 0.00 N
215
+ ATOM 214 N GLU A 28 6.043 41.097 156.352 1.00 0.00 N
216
+ ATOM 215 CA GLU A 28 4.804 40.325 156.332 1.00 0.00 C
217
+ ATOM 216 C GLU A 28 4.973 38.992 157.058 1.00 0.00 C
218
+ ATOM 217 CB GLU A 28 4.342 40.084 154.892 1.00 0.00 C
219
+ ATOM 218 O GLU A 28 4.080 38.560 157.789 1.00 0.00 O
220
+ ATOM 219 CG GLU A 28 3.837 41.337 154.191 1.00 0.00 C
221
+ ATOM 220 CD GLU A 28 3.568 41.128 152.710 1.00 0.00 C
222
+ ATOM 221 OE1 GLU A 28 4.193 40.231 152.100 1.00 0.00 O
223
+ ATOM 222 OE2 GLU A 28 2.728 41.870 152.153 1.00 0.00 O
224
+ ATOM 223 N LEU A 29 6.060 38.347 156.817 1.00 0.00 N
225
+ ATOM 224 CA LEU A 29 6.378 37.109 157.520 1.00 0.00 C
226
+ ATOM 225 C LEU A 29 6.477 37.348 159.024 1.00 0.00 C
227
+ ATOM 226 CB LEU A 29 7.690 36.517 156.998 1.00 0.00 C
228
+ ATOM 227 O LEU A 29 5.959 36.558 159.818 1.00 0.00 O
229
+ ATOM 228 CG LEU A 29 8.133 35.193 157.622 1.00 0.00 C
230
+ ATOM 229 CD1 LEU A 29 7.072 34.121 157.399 1.00 0.00 C
231
+ ATOM 230 CD2 LEU A 29 9.474 34.754 157.047 1.00 0.00 C
232
+ ATOM 231 N GLY A 30 7.144 38.389 159.392 1.00 0.00 N
233
+ ATOM 232 CA GLY A 30 7.270 38.721 160.803 1.00 0.00 C
234
+ ATOM 233 C GLY A 30 5.933 38.924 161.490 1.00 0.00 C
235
+ ATOM 234 O GLY A 30 5.733 38.469 162.618 1.00 0.00 O
236
+ ATOM 235 N THR A 31 5.056 39.648 160.781 1.00 0.00 N
237
+ ATOM 236 CA THR A 31 3.723 39.906 161.314 1.00 0.00 C
238
+ ATOM 237 C THR A 31 2.990 38.598 161.595 1.00 0.00 C
239
+ ATOM 238 CB THR A 31 2.891 40.767 160.345 1.00 0.00 C
240
+ ATOM 239 O THR A 31 2.387 38.433 162.657 1.00 0.00 O
241
+ ATOM 240 CG2 THR A 31 1.491 41.017 160.896 1.00 0.00 C
242
+ ATOM 241 OG1 THR A 31 3.548 42.024 160.148 1.00 0.00 O
243
+ ATOM 242 N VAL A 32 3.080 37.718 160.683 1.00 0.00 N
244
+ ATOM 243 CA VAL A 32 2.385 36.443 160.825 1.00 0.00 C
245
+ ATOM 244 C VAL A 32 3.018 35.632 161.953 1.00 0.00 C
246
+ ATOM 245 CB VAL A 32 2.410 35.634 159.508 1.00 0.00 C
247
+ ATOM 246 O VAL A 32 2.312 35.063 162.788 1.00 0.00 O
248
+ ATOM 247 CG1 VAL A 32 1.906 34.210 159.740 1.00 0.00 C
249
+ ATOM 248 CG2 VAL A 32 1.573 36.333 158.438 1.00 0.00 C
250
+ ATOM 249 N MET A 33 4.285 35.627 161.965 1.00 0.00 N
251
+ ATOM 250 CA MET A 33 4.982 34.864 162.996 1.00 0.00 C
252
+ ATOM 251 C MET A 33 4.680 35.421 164.383 1.00 0.00 C
253
+ ATOM 252 CB MET A 33 6.491 34.874 162.745 1.00 0.00 C
254
+ ATOM 253 O MET A 33 4.503 34.661 165.337 1.00 0.00 O
255
+ ATOM 254 CG MET A 33 6.917 34.052 161.540 1.00 0.00 C
256
+ ATOM 255 SD MET A 33 8.717 33.691 161.536 1.00 0.00 S
257
+ ATOM 256 CE MET A 33 8.816 32.545 162.940 1.00 0.00 C
258
+ ATOM 257 N ARG A 34 4.668 36.724 164.522 1.00 0.00 N
259
+ ATOM 258 CA ARG A 34 4.385 37.381 165.794 1.00 0.00 C
260
+ ATOM 259 C ARG A 34 2.940 37.145 166.222 1.00 0.00 C
261
+ ATOM 260 CB ARG A 34 4.665 38.881 165.701 1.00 0.00 C
262
+ ATOM 261 O ARG A 34 2.656 36.987 167.411 1.00 0.00 O
263
+ ATOM 262 CG ARG A 34 6.144 39.234 165.718 1.00 0.00 C
264
+ ATOM 263 CD ARG A 34 6.364 40.735 165.847 1.00 0.00 C
265
+ ATOM 264 NE ARG A 34 6.116 41.428 164.587 1.00 0.00 N
266
+ ATOM 265 NH1 ARG A 34 8.300 41.301 163.847 1.00 0.00 N
267
+ ATOM 266 NH2 ARG A 34 6.704 42.318 162.553 1.00 0.00 N
268
+ ATOM 267 CZ ARG A 34 7.040 41.681 163.665 1.00 0.00 C
269
+ ATOM 268 N SER A 35 2.058 37.075 165.319 1.00 0.00 N
270
+ ATOM 269 CA SER A 35 0.666 36.769 165.631 1.00 0.00 C
271
+ ATOM 270 C SER A 35 0.522 35.355 166.186 1.00 0.00 C
272
+ ATOM 271 CB SER A 35 -0.210 36.930 164.388 1.00 0.00 C
273
+ ATOM 272 O SER A 35 -0.440 35.057 166.896 1.00 0.00 O
274
+ ATOM 273 OG SER A 35 0.005 35.863 163.480 1.00 0.00 O
275
+ ATOM 274 N LEU A 36 1.473 34.507 165.850 1.00 0.00 N
276
+ ATOM 275 CA LEU A 36 1.491 33.132 166.336 1.00 0.00 C
277
+ ATOM 276 C LEU A 36 2.264 33.029 167.646 1.00 0.00 C
278
+ ATOM 277 CB LEU A 36 2.109 32.201 165.290 1.00 0.00 C
279
+ ATOM 278 O LEU A 36 2.532 31.926 168.129 1.00 0.00 O
280
+ ATOM 279 CG LEU A 36 1.327 32.031 163.986 1.00 0.00 C
281
+ ATOM 280 CD1 LEU A 36 2.142 31.225 162.981 1.00 0.00 C
282
+ ATOM 281 CD2 LEU A 36 -0.017 31.363 164.252 1.00 0.00 C
283
+ ATOM 282 N GLY A 37 2.737 34.016 168.206 1.00 0.00 N
284
+ ATOM 283 CA GLY A 37 3.426 34.042 169.487 1.00 0.00 C
285
+ ATOM 284 C GLY A 37 4.929 33.874 169.360 1.00 0.00 C
286
+ ATOM 285 O GLY A 37 5.618 33.640 170.355 1.00 0.00 O
287
+ ATOM 286 N GLN A 38 5.356 34.009 168.090 1.00 0.00 N
288
+ ATOM 287 CA GLN A 38 6.799 33.953 167.880 1.00 0.00 C
289
+ ATOM 288 C GLN A 38 7.394 35.353 167.777 1.00 0.00 C
290
+ ATOM 289 CB GLN A 38 7.129 33.147 166.622 1.00 0.00 C
291
+ ATOM 290 O GLN A 38 6.680 36.319 167.502 1.00 0.00 O
292
+ ATOM 291 CG GLN A 38 6.672 31.696 166.685 1.00 0.00 C
293
+ ATOM 292 CD GLN A 38 7.362 30.820 165.656 1.00 0.00 C
294
+ ATOM 293 NE2 GLN A 38 7.213 29.507 165.798 1.00 0.00 N
295
+ ATOM 294 OE1 GLN A 38 8.024 31.318 164.741 1.00 0.00 O
296
+ ATOM 295 N ASN A 39 8.660 35.514 168.179 1.00 0.00 N
297
+ ATOM 296 CA ASN A 39 9.396 36.772 168.095 1.00 0.00 C
298
+ ATOM 297 C ASN A 39 10.676 36.619 167.279 1.00 0.00 C
299
+ ATOM 298 CB ASN A 39 9.718 37.300 169.494 1.00 0.00 C
300
+ ATOM 299 O ASN A 39 11.777 36.677 167.827 1.00 0.00 O
301
+ ATOM 300 CG ASN A 39 9.844 38.811 169.535 1.00 0.00 C
302
+ ATOM 301 ND2 ASN A 39 10.424 39.329 170.610 1.00 0.00 N
303
+ ATOM 302 OD1 ASN A 39 9.421 39.505 168.606 1.00 0.00 O
304
+ ATOM 303 N PRO A 40 10.506 36.493 166.004 1.00 0.00 N
305
+ ATOM 304 CA PRO A 40 11.721 36.297 165.208 1.00 0.00 C
306
+ ATOM 305 C PRO A 40 12.511 37.589 165.009 1.00 0.00 C
307
+ ATOM 306 CB PRO A 40 11.188 35.772 163.874 1.00 0.00 C
308
+ ATOM 307 O PRO A 40 11.920 38.664 164.879 1.00 0.00 O
309
+ ATOM 308 CG PRO A 40 9.823 36.367 163.746 1.00 0.00 C
310
+ ATOM 309 CD PRO A 40 9.228 36.495 165.120 1.00 0.00 C
311
+ ATOM 310 N THR A 41 13.809 37.463 165.067 1.00 0.00 N
312
+ ATOM 311 CA THR A 41 14.650 38.594 164.693 1.00 0.00 C
313
+ ATOM 312 C THR A 41 14.621 38.815 163.183 1.00 0.00 C
314
+ ATOM 313 CB THR A 41 16.104 38.386 165.156 1.00 0.00 C
315
+ ATOM 314 O THR A 41 14.218 37.926 162.429 1.00 0.00 O
316
+ ATOM 315 CG2 THR A 41 16.166 38.053 166.642 1.00 0.00 C
317
+ ATOM 316 OG1 THR A 41 16.687 37.309 164.412 1.00 0.00 O
318
+ ATOM 317 N GLU A 42 14.911 40.045 162.772 1.00 0.00 N
319
+ ATOM 318 CA GLU A 42 14.998 40.348 161.347 1.00 0.00 C
320
+ ATOM 319 C GLU A 42 15.940 39.383 160.632 1.00 0.00 C
321
+ ATOM 320 CB GLU A 42 15.460 41.791 161.131 1.00 0.00 C
322
+ ATOM 321 O GLU A 42 15.670 38.964 159.505 1.00 0.00 O
323
+ ATOM 322 CG GLU A 42 15.402 42.245 159.680 1.00 0.00 C
324
+ ATOM 323 CD GLU A 42 13.993 42.243 159.107 1.00 0.00 C
325
+ ATOM 324 OE1 GLU A 42 13.019 42.307 159.891 1.00 0.00 O
326
+ ATOM 325 OE2 GLU A 42 13.863 42.174 157.865 1.00 0.00 O
327
+ ATOM 326 N ALA A 43 17.055 39.016 161.333 1.00 0.00 N
328
+ ATOM 327 CA ALA A 43 18.024 38.077 160.773 1.00 0.00 C
329
+ ATOM 328 C ALA A 43 17.398 36.701 160.569 1.00 0.00 C
330
+ ATOM 329 CB ALA A 43 19.249 37.973 161.678 1.00 0.00 C
331
+ ATOM 330 O ALA A 43 17.630 36.051 159.547 1.00 0.00 O
332
+ ATOM 331 N GLU A 44 16.593 36.297 161.539 1.00 0.00 N
333
+ ATOM 332 CA GLU A 44 15.927 35.002 161.440 1.00 0.00 C
334
+ ATOM 333 C GLU A 44 14.909 34.989 160.305 1.00 0.00 C
335
+ ATOM 334 CB GLU A 44 15.246 34.645 162.764 1.00 0.00 C
336
+ ATOM 335 O GLU A 44 14.801 34.005 159.572 1.00 0.00 O
337
+ ATOM 336 CG GLU A 44 16.214 34.240 163.866 1.00 0.00 C
338
+ ATOM 337 CD GLU A 44 15.544 34.066 165.220 1.00 0.00 C
339
+ ATOM 338 OE1 GLU A 44 14.501 34.713 165.468 1.00 0.00 O
340
+ ATOM 339 OE2 GLU A 44 16.067 33.278 166.038 1.00 0.00 O
341
+ ATOM 340 N LEU A 45 14.179 36.130 160.182 1.00 0.00 N
342
+ ATOM 341 CA LEU A 45 13.196 36.255 159.112 1.00 0.00 C
343
+ ATOM 342 C LEU A 45 13.872 36.209 157.745 1.00 0.00 C
344
+ ATOM 343 CB LEU A 45 12.405 37.558 159.259 1.00 0.00 C
345
+ ATOM 344 O LEU A 45 13.388 35.539 156.831 1.00 0.00 O
346
+ ATOM 345 CG LEU A 45 11.446 37.638 160.449 1.00 0.00 C
347
+ ATOM 346 CD1 LEU A 45 10.910 39.057 160.603 1.00 0.00 C
348
+ ATOM 347 CD2 LEU A 45 10.302 36.643 160.281 1.00 0.00 C
349
+ ATOM 348 N GLN A 46 14.983 36.867 157.649 1.00 0.00 N
350
+ ATOM 349 CA GLN A 46 15.729 36.883 156.395 1.00 0.00 C
351
+ ATOM 350 C GLN A 46 16.268 35.495 156.057 1.00 0.00 C
352
+ ATOM 351 CB GLN A 46 16.878 37.889 156.466 1.00 0.00 C
353
+ ATOM 352 O GLN A 46 16.259 35.086 154.895 1.00 0.00 O
354
+ ATOM 353 CG GLN A 46 17.504 38.203 155.114 1.00 0.00 C
355
+ ATOM 354 CD GLN A 46 16.525 38.841 154.146 1.00 0.00 C
356
+ ATOM 355 NE2 GLN A 46 16.512 38.355 152.910 1.00 0.00 N
357
+ ATOM 356 OE1 GLN A 46 15.786 39.761 154.507 1.00 0.00 O
358
+ ATOM 357 N ASP A 47 16.734 34.804 157.044 1.00 0.00 N
359
+ ATOM 358 CA ASP A 47 17.229 33.444 156.850 1.00 0.00 C
360
+ ATOM 359 C ASP A 47 16.118 32.525 156.346 1.00 0.00 C
361
+ ATOM 360 CB ASP A 47 17.817 32.895 158.151 1.00 0.00 C
362
+ ATOM 361 O ASP A 47 16.342 31.705 155.453 1.00 0.00 O
363
+ ATOM 362 CG ASP A 47 19.188 33.465 158.468 1.00 0.00 C
364
+ ATOM 363 OD1 ASP A 47 19.833 34.041 157.566 1.00 0.00 O
365
+ ATOM 364 OD2 ASP A 47 19.630 33.333 159.630 1.00 0.00 O
366
+ ATOM 365 N MET A 48 14.947 32.684 156.874 1.00 0.00 N
367
+ ATOM 366 CA MET A 48 13.801 31.878 156.466 1.00 0.00 C
368
+ ATOM 367 C MET A 48 13.434 32.150 155.011 1.00 0.00 C
369
+ ATOM 368 CB MET A 48 12.598 32.157 157.369 1.00 0.00 C
370
+ ATOM 369 O MET A 48 13.164 31.219 154.250 1.00 0.00 O
371
+ ATOM 370 CG MET A 48 12.757 31.625 158.785 1.00 0.00 C
372
+ ATOM 371 SD MET A 48 11.286 31.956 159.830 1.00 0.00 S
373
+ ATOM 372 CE MET A 48 10.106 30.786 159.101 1.00 0.00 C
374
+ ATOM 373 N ILE A 49 13.457 33.387 154.640 1.00 0.00 N
375
+ ATOM 374 CA ILE A 49 13.151 33.793 153.272 1.00 0.00 C
376
+ ATOM 375 C ILE A 49 14.226 33.268 152.324 1.00 0.00 C
377
+ ATOM 376 CB ILE A 49 13.032 35.329 153.151 1.00 0.00 C
378
+ ATOM 377 O ILE A 49 13.915 32.746 151.251 1.00 0.00 O
379
+ ATOM 378 CG1 ILE A 49 11.777 35.827 153.877 1.00 0.00 C
380
+ ATOM 379 CG2 ILE A 49 13.021 35.756 151.681 1.00 0.00 C
381
+ ATOM 380 CD1 ILE A 49 11.393 37.260 153.538 1.00 0.00 C
382
+ ATOM 381 N ASN A 50 15.554 33.373 152.720 1.00 0.00 N
383
+ ATOM 382 CA ASN A 50 16.670 32.929 151.891 1.00 0.00 C
384
+ ATOM 383 C ASN A 50 16.607 31.428 151.622 1.00 0.00 C
385
+ ATOM 384 CB ASN A 50 18.004 33.294 152.547 1.00 0.00 C
386
+ ATOM 385 O ASN A 50 17.039 30.964 150.566 1.00 0.00 O
387
+ ATOM 386 CG ASN A 50 18.302 34.779 152.478 1.00 0.00 C
388
+ ATOM 387 ND2 ASN A 50 19.248 35.233 153.291 1.00 0.00 N
389
+ ATOM 388 OD1 ASN A 50 17.686 35.512 151.701 1.00 0.00 O
390
+ ATOM 389 N GLU A 51 16.112 30.738 152.500 1.00 0.00 N
391
+ ATOM 390 CA GLU A 51 16.042 29.286 152.373 1.00 0.00 C
392
+ ATOM 391 C GLU A 51 15.077 28.875 151.265 1.00 0.00 C
393
+ ATOM 392 CB GLU A 51 15.621 28.650 153.700 1.00 0.00 C
394
+ ATOM 393 O GLU A 51 15.275 27.848 150.612 1.00 0.00 O
395
+ ATOM 394 CG GLU A 51 15.856 27.147 153.764 1.00 0.00 C
396
+ ATOM 395 CD GLU A 51 15.483 26.539 155.107 1.00 0.00 C
397
+ ATOM 396 OE1 GLU A 51 15.109 27.293 156.033 1.00 0.00 O
398
+ ATOM 397 OE2 GLU A 51 15.567 25.297 155.233 1.00 0.00 O
399
+ ATOM 398 N VAL A 52 14.111 29.726 151.063 1.00 0.00 N
400
+ ATOM 399 CA VAL A 52 13.086 29.310 150.110 1.00 0.00 C
401
+ ATOM 400 C VAL A 52 13.139 30.203 148.872 1.00 0.00 C
402
+ ATOM 401 CB VAL A 52 11.675 29.353 150.739 1.00 0.00 C
403
+ ATOM 402 O VAL A 52 12.456 29.938 147.880 1.00 0.00 O
404
+ ATOM 403 CG1 VAL A 52 11.531 28.281 151.817 1.00 0.00 C
405
+ ATOM 404 CG2 VAL A 52 11.392 30.739 151.318 1.00 0.00 C
406
+ ATOM 405 N ASP A 53 13.904 31.290 148.949 1.00 0.00 N
407
+ ATOM 406 CA ASP A 53 14.016 32.284 147.885 1.00 0.00 C
408
+ ATOM 407 C ASP A 53 14.874 31.763 146.735 1.00 0.00 C
409
+ ATOM 408 CB ASP A 53 14.601 33.589 148.429 1.00 0.00 C
410
+ ATOM 409 O ASP A 53 16.048 32.120 146.618 1.00 0.00 O
411
+ ATOM 410 CG ASP A 53 14.674 34.687 147.383 1.00 0.00 C
412
+ ATOM 411 OD1 ASP A 53 13.956 34.607 146.363 1.00 0.00 O
413
+ ATOM 412 OD2 ASP A 53 15.459 35.640 147.579 1.00 0.00 O
414
+ ATOM 413 N ALA A 54 14.374 30.972 145.799 1.00 0.00 N
415
+ ATOM 414 CA ALA A 54 15.098 30.351 144.691 1.00 0.00 C
416
+ ATOM 415 C ALA A 54 15.650 31.407 143.738 1.00 0.00 C
417
+ ATOM 416 CB ALA A 54 14.189 29.383 143.939 1.00 0.00 C
418
+ ATOM 417 O ALA A 54 16.742 31.245 143.187 1.00 0.00 O
419
+ ATOM 418 N ASP A 55 14.998 32.550 143.519 1.00 0.00 N
420
+ ATOM 419 CA ASP A 55 15.459 33.539 142.549 1.00 0.00 C
421
+ ATOM 420 C ASP A 55 16.281 34.633 143.229 1.00 0.00 C
422
+ ATOM 421 CB ASP A 55 14.272 34.158 141.808 1.00 0.00 C
423
+ ATOM 422 O ASP A 55 16.769 35.552 142.567 1.00 0.00 O
424
+ ATOM 423 CG ASP A 55 13.352 34.951 142.717 1.00 0.00 C
425
+ ATOM 424 OD1 ASP A 55 13.617 35.028 143.937 1.00 0.00 O
426
+ ATOM 425 OD2 ASP A 55 12.350 35.502 142.212 1.00 0.00 O
427
+ ATOM 426 N GLY A 56 16.385 34.774 144.511 1.00 0.00 N
428
+ ATOM 427 CA GLY A 56 17.284 35.664 145.228 1.00 0.00 C
429
+ ATOM 428 C GLY A 56 16.757 37.082 145.342 1.00 0.00 C
430
+ ATOM 429 O GLY A 56 17.533 38.030 145.473 1.00 0.00 O
431
+ ATOM 430 N ASN A 57 15.551 37.410 145.152 1.00 0.00 N
432
+ ATOM 431 CA ASN A 57 15.081 38.791 145.166 1.00 0.00 C
433
+ ATOM 432 C ASN A 57 14.701 39.239 146.575 1.00 0.00 C
434
+ ATOM 433 CB ASN A 57 13.894 38.963 144.217 1.00 0.00 C
435
+ ATOM 434 O ASN A 57 14.302 40.388 146.779 1.00 0.00 O
436
+ ATOM 435 CG ASN A 57 12.668 38.195 144.669 1.00 0.00 C
437
+ ATOM 436 ND2 ASN A 57 11.570 38.347 143.938 1.00 0.00 N
438
+ ATOM 437 OD1 ASN A 57 12.707 37.470 145.666 1.00 0.00 O
439
+ ATOM 438 N GLY A 58 14.848 38.301 147.627 1.00 0.00 N
440
+ ATOM 439 CA GLY A 58 14.624 38.681 149.012 1.00 0.00 C
441
+ ATOM 440 C GLY A 58 13.171 38.570 149.434 1.00 0.00 C
442
+ ATOM 441 O GLY A 58 12.790 39.052 150.502 1.00 0.00 O
443
+ ATOM 442 N THR A 59 12.326 38.082 148.603 1.00 0.00 N
444
+ ATOM 443 CA THR A 59 10.914 37.874 148.905 1.00 0.00 C
445
+ ATOM 444 C THR A 59 10.483 36.460 148.530 1.00 0.00 C
446
+ ATOM 445 CB THR A 59 10.028 38.896 148.170 1.00 0.00 C
447
+ ATOM 446 O THR A 59 11.220 35.738 147.854 1.00 0.00 O
448
+ ATOM 447 CG2 THR A 59 10.514 40.322 148.416 1.00 0.00 C
449
+ ATOM 448 OG1 THR A 59 10.065 38.627 146.764 1.00 0.00 O
450
+ ATOM 449 N ILE A 60 9.393 36.076 149.005 1.00 0.00 N
451
+ ATOM 450 CA ILE A 60 8.832 34.767 148.686 1.00 0.00 C
452
+ ATOM 451 C ILE A 60 7.613 34.936 147.782 1.00 0.00 C
453
+ ATOM 452 CB ILE A 60 8.448 33.990 149.964 1.00 0.00 C
454
+ ATOM 453 O ILE A 60 6.644 35.601 148.153 1.00 0.00 O
455
+ ATOM 454 CG1 ILE A 60 9.660 33.860 150.894 1.00 0.00 C
456
+ ATOM 455 CG2 ILE A 60 7.881 32.613 149.609 1.00 0.00 C
457
+ ATOM 456 CD1 ILE A 60 9.334 33.259 152.255 1.00 0.00 C
458
+ ATOM 457 N ASP A 61 7.671 34.358 146.564 1.00 0.00 N
459
+ ATOM 458 CA ASP A 61 6.470 34.334 145.734 1.00 0.00 C
460
+ ATOM 459 C ASP A 61 5.731 33.006 145.875 1.00 0.00 C
461
+ ATOM 460 CB ASP A 61 6.827 34.584 144.267 1.00 0.00 C
462
+ ATOM 461 O ASP A 61 6.156 32.130 146.631 1.00 0.00 O
463
+ ATOM 462 CG ASP A 61 7.786 33.549 143.705 1.00 0.00 C
464
+ ATOM 463 OD1 ASP A 61 7.842 32.418 144.236 1.00 0.00 O
465
+ ATOM 464 OD2 ASP A 61 8.494 33.867 142.726 1.00 0.00 O
466
+ ATOM 465 N PHE A 62 4.604 32.856 145.299 1.00 0.00 N
467
+ ATOM 466 CA PHE A 62 3.737 31.705 145.521 1.00 0.00 C
468
+ ATOM 467 C PHE A 62 4.455 30.408 145.166 1.00 0.00 C
469
+ ATOM 468 CB PHE A 62 2.450 31.834 144.701 1.00 0.00 C
470
+ ATOM 469 O PHE A 62 4.404 29.437 145.923 1.00 0.00 O
471
+ ATOM 470 CG PHE A 62 1.506 30.672 144.865 1.00 0.00 C
472
+ ATOM 471 CD1 PHE A 62 0.900 30.419 146.089 1.00 0.00 C
473
+ ATOM 472 CD2 PHE A 62 1.226 29.834 143.794 1.00 0.00 C
474
+ ATOM 473 CE1 PHE A 62 0.027 29.346 146.244 1.00 0.00 C
475
+ ATOM 474 CE2 PHE A 62 0.354 28.759 143.942 1.00 0.00 C
476
+ ATOM 475 CZ PHE A 62 -0.243 28.516 145.167 1.00 0.00 C
477
+ ATOM 476 N PRO A 63 5.193 30.231 143.947 1.00 0.00 N
478
+ ATOM 477 CA PRO A 63 5.908 28.989 143.642 1.00 0.00 C
479
+ ATOM 478 C PRO A 63 6.937 28.623 144.709 1.00 0.00 C
480
+ ATOM 479 CB PRO A 63 6.591 29.294 142.306 1.00 0.00 C
481
+ ATOM 480 O PRO A 63 7.087 27.448 145.050 1.00 0.00 O
482
+ ATOM 481 CG PRO A 63 5.723 30.325 141.660 1.00 0.00 C
483
+ ATOM 482 CD PRO A 63 5.177 31.226 142.730 1.00 0.00 C
484
+ ATOM 483 N GLU A 64 7.648 29.645 145.264 1.00 0.00 N
485
+ ATOM 484 CA GLU A 64 8.630 29.404 146.316 1.00 0.00 C
486
+ ATOM 485 C GLU A 64 7.953 28.980 147.616 1.00 0.00 C
487
+ ATOM 486 CB GLU A 64 9.485 30.653 146.551 1.00 0.00 C
488
+ ATOM 487 O GLU A 64 8.490 28.160 148.363 1.00 0.00 O
489
+ ATOM 488 CG GLU A 64 10.448 30.960 145.414 1.00 0.00 C
490
+ ATOM 489 CD GLU A 64 11.075 32.342 145.515 1.00 0.00 C
491
+ ATOM 490 OE1 GLU A 64 10.597 33.166 146.327 1.00 0.00 O
492
+ ATOM 491 OE2 GLU A 64 12.051 32.603 144.777 1.00 0.00 O
493
+ ATOM 492 N PHE A 65 6.804 29.597 147.906 1.00 0.00 N
494
+ ATOM 493 CA PHE A 65 5.993 29.227 149.060 1.00 0.00 C
495
+ ATOM 494 C PHE A 65 5.528 27.780 148.952 1.00 0.00 C
496
+ ATOM 495 CB PHE A 65 4.785 30.159 149.192 1.00 0.00 C
497
+ ATOM 496 O PHE A 65 5.538 27.044 149.941 1.00 0.00 O
498
+ ATOM 497 CG PHE A 65 3.942 29.893 150.410 1.00 0.00 C
499
+ ATOM 498 CD1 PHE A 65 4.360 30.315 151.666 1.00 0.00 C
500
+ ATOM 499 CD2 PHE A 65 2.732 29.222 150.299 1.00 0.00 C
501
+ ATOM 500 CE1 PHE A 65 3.583 30.069 152.796 1.00 0.00 C
502
+ ATOM 501 CE2 PHE A 65 1.950 28.973 151.423 1.00 0.00 C
503
+ ATOM 502 CZ PHE A 65 2.378 29.397 152.670 1.00 0.00 C
504
+ ATOM 503 N LEU A 66 5.127 27.348 147.750 1.00 0.00 N
505
+ ATOM 504 CA LEU A 66 4.667 25.988 147.490 1.00 0.00 C
506
+ ATOM 505 C LEU A 66 5.779 24.979 147.754 1.00 0.00 C
507
+ ATOM 506 CB LEU A 66 4.174 25.855 146.047 1.00 0.00 C
508
+ ATOM 507 O LEU A 66 5.533 23.912 148.322 1.00 0.00 O
509
+ ATOM 508 CG LEU A 66 2.781 26.414 145.752 1.00 0.00 C
510
+ ATOM 509 CD1 LEU A 66 2.457 26.272 144.269 1.00 0.00 C
511
+ ATOM 510 CD2 LEU A 66 1.732 25.708 146.605 1.00 0.00 C
512
+ ATOM 511 N THR A 67 6.976 25.352 147.272 1.00 0.00 N
513
+ ATOM 512 CA THR A 67 8.130 24.485 147.481 1.00 0.00 C
514
+ ATOM 513 C THR A 67 8.398 24.291 148.971 1.00 0.00 C
515
+ ATOM 514 CB THR A 67 9.389 25.055 146.801 1.00 0.00 C
516
+ ATOM 515 O THR A 67 8.677 23.176 149.417 1.00 0.00 O
517
+ ATOM 516 CG2 THR A 67 10.590 24.138 147.008 1.00 0.00 C
518
+ ATOM 517 OG1 THR A 67 9.144 25.192 145.395 1.00 0.00 O
519
+ ATOM 518 N MET A 68 8.306 25.417 149.729 1.00 0.00 N
520
+ ATOM 519 CA MET A 68 8.487 25.374 151.177 1.00 0.00 C
521
+ ATOM 520 C MET A 68 7.469 24.442 151.825 1.00 0.00 C
522
+ ATOM 521 CB MET A 68 8.368 26.776 151.776 1.00 0.00 C
523
+ ATOM 522 O MET A 68 7.823 23.618 152.670 1.00 0.00 O
524
+ ATOM 523 CG MET A 68 8.638 26.828 153.272 1.00 0.00 C
525
+ ATOM 524 SD MET A 68 8.180 28.443 154.012 1.00 0.00 S
526
+ ATOM 525 CE MET A 68 9.341 29.534 153.146 1.00 0.00 C
527
+ ATOM 526 N MET A 69 6.235 24.643 151.485 1.00 0.00 N
528
+ ATOM 527 CA MET A 69 5.158 23.852 152.072 1.00 0.00 C
529
+ ATOM 528 C MET A 69 5.297 22.380 151.701 1.00 0.00 C
530
+ ATOM 529 CB MET A 69 3.795 24.379 151.620 1.00 0.00 C
531
+ ATOM 530 O MET A 69 5.043 21.501 152.526 1.00 0.00 O
532
+ ATOM 531 CG MET A 69 3.433 25.732 152.211 1.00 0.00 C
533
+ ATOM 532 SD MET A 69 3.299 25.687 154.040 1.00 0.00 S
534
+ ATOM 533 CE MET A 69 1.859 24.598 154.228 1.00 0.00 C
535
+ ATOM 534 N ALA A 70 5.614 22.119 150.387 1.00 0.00 N
536
+ ATOM 535 CA ALA A 70 5.801 20.744 149.931 1.00 0.00 C
537
+ ATOM 536 C ALA A 70 6.885 20.040 150.740 1.00 0.00 C
538
+ ATOM 537 CB ALA A 70 6.149 20.719 148.445 1.00 0.00 C
539
+ ATOM 538 O ALA A 70 6.721 18.884 151.139 1.00 0.00 O
540
+ ATOM 539 N ARG A 71 8.052 20.769 150.912 1.00 0.00 N
541
+ ATOM 540 CA ARG A 71 9.149 20.218 151.700 1.00 0.00 C
542
+ ATOM 541 C ARG A 71 8.712 19.951 153.136 1.00 0.00 C
543
+ ATOM 542 CB ARG A 71 10.352 21.164 151.685 1.00 0.00 C
544
+ ATOM 543 O ARG A 71 9.041 18.910 153.707 1.00 0.00 O
545
+ ATOM 544 CG ARG A 71 11.199 21.064 150.427 1.00 0.00 C
546
+ ATOM 545 CD ARG A 71 12.404 21.994 150.483 1.00 0.00 C
547
+ ATOM 546 NE ARG A 71 13.182 21.943 149.248 1.00 0.00 N
548
+ ATOM 547 NH1 ARG A 71 14.682 23.582 149.883 1.00 0.00 N
549
+ ATOM 548 NH2 ARG A 71 14.879 22.571 147.835 1.00 0.00 N
550
+ ATOM 549 CZ ARG A 71 14.245 22.699 148.991 1.00 0.00 C
551
+ ATOM 550 N LYS A 72 8.061 20.971 153.716 1.00 0.00 N
552
+ ATOM 551 CA LYS A 72 7.567 20.794 155.078 1.00 0.00 C
553
+ ATOM 552 C LYS A 72 6.610 19.608 155.166 1.00 0.00 C
554
+ ATOM 553 CB LYS A 72 6.871 22.066 155.567 1.00 0.00 C
555
+ ATOM 554 O LYS A 72 6.627 18.862 156.147 1.00 0.00 O
556
+ ATOM 555 CG LYS A 72 7.819 23.110 156.139 1.00 0.00 C
557
+ ATOM 556 CD LYS A 72 7.111 24.026 157.128 1.00 0.00 C
558
+ ATOM 557 CE LYS A 72 8.072 25.032 157.747 1.00 0.00 C
559
+ ATOM 558 NZ LYS A 72 7.441 25.780 158.874 1.00 0.00 N
560
+ ATOM 559 N MET A 73 5.728 19.525 154.245 1.00 0.00 N
561
+ ATOM 560 CA MET A 73 4.793 18.403 154.263 1.00 0.00 C
562
+ ATOM 561 C MET A 73 5.537 17.074 154.202 1.00 0.00 C
563
+ ATOM 562 CB MET A 73 3.807 18.505 153.098 1.00 0.00 C
564
+ ATOM 563 O MET A 73 5.163 16.117 154.883 1.00 0.00 O
565
+ ATOM 564 CG MET A 73 2.707 19.531 153.313 1.00 0.00 C
566
+ ATOM 565 SD MET A 73 1.493 19.560 151.937 1.00 0.00 S
567
+ ATOM 566 CE MET A 73 0.702 17.944 152.172 1.00 0.00 C
568
+ ATOM 567 N LYS A 74 6.484 16.968 153.322 1.00 0.00 N
569
+ ATOM 568 CA LYS A 74 7.285 15.748 153.279 1.00 0.00 C
570
+ ATOM 569 C LYS A 74 7.927 15.464 154.634 1.00 0.00 C
571
+ ATOM 570 CB LYS A 74 8.364 15.849 152.200 1.00 0.00 C
572
+ ATOM 571 O LYS A 74 7.971 14.314 155.078 1.00 0.00 O
573
+ ATOM 572 CG LYS A 74 7.920 15.352 150.832 1.00 0.00 C
574
+ ATOM 573 CD LYS A 74 9.080 15.319 149.846 1.00 0.00 C
575
+ ATOM 574 CE LYS A 74 8.637 14.820 148.477 1.00 0.00 C
576
+ ATOM 575 NZ LYS A 74 9.762 14.829 147.493 1.00 0.00 N
577
+ ATOM 576 N ASP A 75 8.426 16.565 155.232 1.00 0.00 N
578
+ ATOM 577 CA ASP A 75 9.025 16.436 156.557 1.00 0.00 C
579
+ ATOM 578 C ASP A 75 8.002 15.942 157.577 1.00 0.00 C
580
+ ATOM 579 CB ASP A 75 9.619 17.772 157.011 1.00 0.00 C
581
+ ATOM 580 O ASP A 75 8.317 15.104 158.425 1.00 0.00 O
582
+ ATOM 581 CG ASP A 75 10.917 18.114 156.303 1.00 0.00 C
583
+ ATOM 582 OD1 ASP A 75 11.542 17.213 155.703 1.00 0.00 O
584
+ ATOM 583 OD2 ASP A 75 11.322 19.297 156.347 1.00 0.00 O
585
+ ATOM 584 N THR A 76 6.821 16.512 157.477 1.00 0.00 N
586
+ ATOM 585 CA THR A 76 5.781 16.049 158.388 1.00 0.00 C
587
+ ATOM 586 C THR A 76 5.476 14.572 158.156 1.00 0.00 C
588
+ ATOM 587 CB THR A 76 4.491 16.874 158.229 1.00 0.00 C
589
+ ATOM 588 O THR A 76 5.276 13.817 159.109 1.00 0.00 O
590
+ ATOM 589 CG2 THR A 76 4.242 17.748 159.455 1.00 0.00 C
591
+ ATOM 590 OG1 THR A 76 4.607 17.713 157.074 1.00 0.00 O
592
+ ATOM 591 N ASP A 77 5.306 14.195 156.813 1.00 0.00 N
593
+ ATOM 592 CA ASP A 77 5.081 12.775 156.558 1.00 0.00 C
594
+ ATOM 593 C ASP A 77 6.180 11.923 157.187 1.00 0.00 C
595
+ ATOM 594 CB ASP A 77 5.002 12.506 155.054 1.00 0.00 C
596
+ ATOM 595 O ASP A 77 5.903 10.872 157.767 1.00 0.00 O
597
+ ATOM 596 CG ASP A 77 3.667 12.907 154.449 1.00 0.00 C
598
+ ATOM 597 OD1 ASP A 77 2.689 13.098 155.203 1.00 0.00 O
599
+ ATOM 598 OD2 ASP A 77 3.594 13.029 153.207 1.00 0.00 O
600
+ ATOM 599 N SER A 78 7.423 12.380 157.090 1.00 0.00 N
601
+ ATOM 600 CA SER A 78 8.498 11.609 157.707 1.00 0.00 C
602
+ ATOM 601 C SER A 78 8.330 11.541 159.221 1.00 0.00 C
603
+ ATOM 602 CB SER A 78 9.859 12.215 157.364 1.00 0.00 C
604
+ ATOM 603 O SER A 78 8.476 10.473 159.819 1.00 0.00 O
605
+ ATOM 604 OG SER A 78 10.000 13.499 157.948 1.00 0.00 O
606
+ ATOM 605 N GLU A 79 7.898 12.664 159.791 1.00 0.00 N
607
+ ATOM 606 CA GLU A 79 7.703 12.672 161.237 1.00 0.00 C
608
+ ATOM 607 C GLU A 79 6.609 11.692 161.652 1.00 0.00 C
609
+ ATOM 608 CB GLU A 79 7.361 14.082 161.727 1.00 0.00 C
610
+ ATOM 609 O GLU A 79 6.753 10.975 162.645 1.00 0.00 O
611
+ ATOM 610 CG GLU A 79 7.467 14.252 163.235 1.00 0.00 C
612
+ ATOM 611 CD GLU A 79 7.210 15.678 163.696 1.00 0.00 C
613
+ ATOM 612 OE1 GLU A 79 7.125 16.587 162.840 1.00 0.00 O
614
+ ATOM 613 OE2 GLU A 79 7.093 15.887 164.925 1.00 0.00 O
615
+ ATOM 614 N GLU A 80 5.442 11.698 160.925 1.00 0.00 N
616
+ ATOM 615 CA GLU A 80 4.363 10.768 161.249 1.00 0.00 C
617
+ ATOM 616 C GLU A 80 4.827 9.320 161.123 1.00 0.00 C
618
+ ATOM 617 CB GLU A 80 3.152 11.014 160.346 1.00 0.00 C
619
+ ATOM 618 O GLU A 80 4.494 8.481 161.962 1.00 0.00 O
620
+ ATOM 619 CG GLU A 80 1.873 10.353 160.840 1.00 0.00 C
621
+ ATOM 620 CD GLU A 80 0.625 11.175 160.557 1.00 0.00 C
622
+ ATOM 621 OE1 GLU A 80 0.739 12.255 159.932 1.00 0.00 O
623
+ ATOM 622 OE2 GLU A 80 -0.474 10.738 160.963 1.00 0.00 O
624
+ ATOM 623 N GLU A 81 5.557 9.017 160.080 1.00 0.00 N
625
+ ATOM 624 CA GLU A 81 6.071 7.657 159.941 1.00 0.00 C
626
+ ATOM 625 C GLU A 81 6.960 7.279 161.121 1.00 0.00 C
627
+ ATOM 626 CB GLU A 81 6.844 7.506 158.629 1.00 0.00 C
628
+ ATOM 627 O GLU A 81 6.869 6.166 161.644 1.00 0.00 O
629
+ ATOM 628 CG GLU A 81 5.954 7.400 157.399 1.00 0.00 C
630
+ ATOM 629 CD GLU A 81 6.737 7.272 156.102 1.00 0.00 C
631
+ ATOM 630 OE1 GLU A 81 7.986 7.218 156.150 1.00 0.00 O
632
+ ATOM 631 OE2 GLU A 81 6.095 7.225 155.029 1.00 0.00 O
633
+ ATOM 632 N ILE A 82 7.769 8.242 161.500 1.00 0.00 N
634
+ ATOM 633 CA ILE A 82 8.674 7.988 162.614 1.00 0.00 C
635
+ ATOM 634 C ILE A 82 7.873 7.807 163.901 1.00 0.00 C
636
+ ATOM 635 CB ILE A 82 9.701 9.130 162.780 1.00 0.00 C
637
+ ATOM 636 O ILE A 82 8.176 6.927 164.711 1.00 0.00 O
638
+ ATOM 637 CG1 ILE A 82 10.628 9.196 161.560 1.00 0.00 C
639
+ ATOM 638 CG2 ILE A 82 10.507 8.950 164.070 1.00 0.00 C
640
+ ATOM 639 CD1 ILE A 82 11.605 10.363 161.587 1.00 0.00 C
641
+ ATOM 640 N ARG A 83 6.823 8.575 164.077 1.00 0.00 N
642
+ ATOM 641 CA ARG A 83 5.955 8.434 165.241 1.00 0.00 C
643
+ ATOM 642 C ARG A 83 5.282 7.066 165.259 1.00 0.00 C
644
+ ATOM 643 CB ARG A 83 4.897 9.539 165.261 1.00 0.00 C
645
+ ATOM 644 O ARG A 83 5.179 6.433 166.312 1.00 0.00 O
646
+ ATOM 645 CG ARG A 83 4.197 9.698 166.600 1.00 0.00 C
647
+ ATOM 646 CD ARG A 83 3.171 10.822 166.571 1.00 0.00 C
648
+ ATOM 647 NE ARG A 83 3.796 12.128 166.759 1.00 0.00 N
649
+ ATOM 648 NH1 ARG A 83 2.182 12.924 168.207 1.00 0.00 N
650
+ ATOM 649 NH2 ARG A 83 3.963 14.247 167.630 1.00 0.00 N
651
+ ATOM 650 CZ ARG A 83 3.312 13.096 167.531 1.00 0.00 C
652
+ ATOM 651 N GLU A 84 4.824 6.659 164.002 1.00 0.00 N
653
+ ATOM 652 CA GLU A 84 4.211 5.337 163.909 1.00 0.00 C
654
+ ATOM 653 C GLU A 84 5.206 4.240 164.276 1.00 0.00 C
655
+ ATOM 654 CB GLU A 84 3.658 5.098 162.502 1.00 0.00 C
656
+ ATOM 655 O GLU A 84 4.870 3.312 165.014 1.00 0.00 O
657
+ ATOM 656 CG GLU A 84 2.299 5.736 162.257 1.00 0.00 C
658
+ ATOM 657 CD GLU A 84 1.803 5.564 160.831 1.00 0.00 C
659
+ ATOM 658 OE1 GLU A 84 2.527 4.962 160.004 1.00 0.00 O
660
+ ATOM 659 OE2 GLU A 84 0.681 6.033 160.536 1.00 0.00 O
661
+ ATOM 660 N ALA A 85 6.336 4.417 163.733 1.00 0.00 N
662
+ ATOM 661 CA ALA A 85 7.357 3.427 164.063 1.00 0.00 C
663
+ ATOM 662 C ALA A 85 7.631 3.401 165.563 1.00 0.00 C
664
+ ATOM 663 CB ALA A 85 8.645 3.714 163.294 1.00 0.00 C
665
+ ATOM 664 O ALA A 85 7.782 2.329 166.155 1.00 0.00 O
666
+ ATOM 665 N PHE A 86 7.715 4.566 166.216 1.00 0.00 N
667
+ ATOM 666 CA PHE A 86 7.925 4.662 167.656 1.00 0.00 C
668
+ ATOM 667 C PHE A 86 6.812 3.951 168.415 1.00 0.00 C
669
+ ATOM 668 CB PHE A 86 8.004 6.130 168.092 1.00 0.00 C
670
+ ATOM 669 O PHE A 86 7.069 3.265 169.405 1.00 0.00 O
671
+ ATOM 670 CG PHE A 86 8.353 6.313 169.545 1.00 0.00 C
672
+ ATOM 671 CD1 PHE A 86 9.666 6.181 169.980 1.00 0.00 C
673
+ ATOM 672 CD2 PHE A 86 7.368 6.617 170.474 1.00 0.00 C
674
+ ATOM 673 CE1 PHE A 86 9.991 6.350 171.325 1.00 0.00 C
675
+ ATOM 674 CE2 PHE A 86 7.685 6.787 171.819 1.00 0.00 C
676
+ ATOM 675 CZ PHE A 86 8.997 6.653 172.242 1.00 0.00 C
677
+ ATOM 676 N ARG A 87 5.573 4.067 167.978 1.00 0.00 N
678
+ ATOM 677 CA ARG A 87 4.433 3.450 168.649 1.00 0.00 C
679
+ ATOM 678 C ARG A 87 4.506 1.929 168.567 1.00 0.00 C
680
+ ATOM 679 CB ARG A 87 3.119 3.945 168.041 1.00 0.00 C
681
+ ATOM 680 O ARG A 87 4.093 1.232 169.496 1.00 0.00 O
682
+ ATOM 681 CG ARG A 87 2.665 5.296 168.572 1.00 0.00 C
683
+ ATOM 682 CD ARG A 87 1.305 5.693 168.013 1.00 0.00 C
684
+ ATOM 683 NE ARG A 87 0.934 7.048 168.411 1.00 0.00 N
685
+ ATOM 684 NH1 ARG A 87 -0.749 7.269 166.844 1.00 0.00 N
686
+ ATOM 685 NH2 ARG A 87 -0.288 8.989 168.288 1.00 0.00 N
687
+ ATOM 686 CZ ARG A 87 -0.033 7.766 167.848 1.00 0.00 C
688
+ ATOM 687 N VAL A 88 5.010 1.521 167.399 1.00 0.00 N
689
+ ATOM 688 CA VAL A 88 5.152 0.078 167.233 1.00 0.00 C
690
+ ATOM 689 C VAL A 88 6.121 -0.470 168.278 1.00 0.00 C
691
+ ATOM 690 CB VAL A 88 5.640 -0.285 165.812 1.00 0.00 C
692
+ ATOM 691 O VAL A 88 5.906 -1.553 168.827 1.00 0.00 O
693
+ ATOM 692 CG1 VAL A 88 6.056 -1.753 165.742 1.00 0.00 C
694
+ ATOM 693 CG2 VAL A 88 4.552 0.015 164.783 1.00 0.00 C
695
+ ATOM 694 N PHE A 89 7.084 0.306 168.634 1.00 0.00 N
696
+ ATOM 695 CA PHE A 89 8.099 -0.115 169.592 1.00 0.00 C
697
+ ATOM 696 C PHE A 89 7.640 0.151 171.021 1.00 0.00 C
698
+ ATOM 697 CB PHE A 89 9.424 0.606 169.324 1.00 0.00 C
699
+ ATOM 698 O PHE A 89 7.906 -0.647 171.922 1.00 0.00 O
700
+ ATOM 699 CG PHE A 89 10.151 0.107 168.104 1.00 0.00 C
701
+ ATOM 700 CD1 PHE A 89 10.917 -1.050 168.160 1.00 0.00 C
702
+ ATOM 701 CD2 PHE A 89 10.067 0.796 166.901 1.00 0.00 C
703
+ ATOM 702 CE1 PHE A 89 11.590 -1.515 167.031 1.00 0.00 C
704
+ ATOM 703 CE2 PHE A 89 10.736 0.339 165.770 1.00 0.00 C
705
+ ATOM 704 CZ PHE A 89 11.499 -0.817 165.838 1.00 0.00 C
706
+ ATOM 705 N ASP A 90 7.034 1.329 171.217 1.00 0.00 N
707
+ ATOM 706 CA ASP A 90 6.506 1.692 172.528 1.00 0.00 C
708
+ ATOM 707 C ASP A 90 5.207 0.947 172.823 1.00 0.00 C
709
+ ATOM 708 CB ASP A 90 6.278 3.203 172.615 1.00 0.00 C
710
+ ATOM 709 O ASP A 90 4.128 1.545 172.826 1.00 0.00 O
711
+ ATOM 710 CG ASP A 90 5.834 3.657 173.994 1.00 0.00 C
712
+ ATOM 711 OD1 ASP A 90 6.046 2.917 174.978 1.00 0.00 O
713
+ ATOM 712 OD2 ASP A 90 5.264 4.766 174.096 1.00 0.00 O
714
+ ATOM 713 N LYS A 91 5.118 -0.314 173.108 1.00 0.00 N
715
+ ATOM 714 CA LYS A 91 3.937 -1.162 173.243 1.00 0.00 C
716
+ ATOM 715 C LYS A 91 3.053 -0.694 174.395 1.00 0.00 C
717
+ ATOM 716 CB LYS A 91 4.345 -2.621 173.455 1.00 0.00 C
718
+ ATOM 717 O LYS A 91 1.826 -0.777 174.318 1.00 0.00 O
719
+ ATOM 718 CG LYS A 91 4.850 -3.312 172.196 1.00 0.00 C
720
+ ATOM 719 CD LYS A 91 4.481 -4.789 172.183 1.00 0.00 C
721
+ ATOM 720 CE LYS A 91 4.791 -5.432 170.838 1.00 0.00 C
722
+ ATOM 721 NZ LYS A 91 4.150 -6.774 170.705 1.00 0.00 N
723
+ ATOM 722 N ASP A 92 3.650 -0.244 175.486 1.00 0.00 N
724
+ ATOM 723 CA ASP A 92 2.828 0.142 176.628 1.00 0.00 C
725
+ ATOM 724 C ASP A 92 2.437 1.616 176.551 1.00 0.00 C
726
+ ATOM 725 CB ASP A 92 3.565 -0.139 177.940 1.00 0.00 C
727
+ ATOM 726 O ASP A 92 1.730 2.123 177.425 1.00 0.00 O
728
+ ATOM 727 CG ASP A 92 4.847 0.661 178.082 1.00 0.00 C
729
+ ATOM 728 OD1 ASP A 92 5.186 1.439 177.165 1.00 0.00 O
730
+ ATOM 729 OD2 ASP A 92 5.526 0.511 179.121 1.00 0.00 O
731
+ ATOM 730 N GLY A 93 2.819 2.453 175.641 1.00 0.00 N
732
+ ATOM 731 CA GLY A 93 2.386 3.821 175.405 1.00 0.00 C
733
+ ATOM 732 C GLY A 93 2.914 4.800 176.436 1.00 0.00 C
734
+ ATOM 733 O GLY A 93 2.279 5.821 176.712 1.00 0.00 O
735
+ ATOM 734 N ASN A 94 3.960 4.490 177.187 1.00 0.00 N
736
+ ATOM 735 CA ASN A 94 4.413 5.389 178.242 1.00 0.00 C
737
+ ATOM 736 C ASN A 94 5.395 6.427 177.710 1.00 0.00 C
738
+ ATOM 737 CB ASN A 94 5.046 4.595 179.387 1.00 0.00 C
739
+ ATOM 738 O ASN A 94 5.886 7.269 178.467 1.00 0.00 O
740
+ ATOM 739 CG ASN A 94 6.325 3.893 178.975 1.00 0.00 C
741
+ ATOM 740 ND2 ASN A 94 6.989 3.258 179.933 1.00 0.00 N
742
+ ATOM 741 OD1 ASN A 94 6.713 3.921 177.803 1.00 0.00 O
743
+ ATOM 742 N GLY A 95 5.654 6.409 176.347 1.00 0.00 N
744
+ ATOM 743 CA GLY A 95 6.511 7.418 175.747 1.00 0.00 C
745
+ ATOM 744 C GLY A 95 7.976 7.026 175.732 1.00 0.00 C
746
+ ATOM 745 O GLY A 95 8.843 7.854 175.445 1.00 0.00 O
747
+ ATOM 746 N TYR A 96 8.346 5.727 176.115 1.00 0.00 N
748
+ ATOM 747 CA TYR A 96 9.709 5.204 176.114 1.00 0.00 C
749
+ ATOM 748 C TYR A 96 9.762 3.826 175.465 1.00 0.00 C
750
+ ATOM 749 CB TYR A 96 10.257 5.130 177.542 1.00 0.00 C
751
+ ATOM 750 O TYR A 96 8.778 3.083 175.488 1.00 0.00 O
752
+ ATOM 751 CG TYR A 96 10.385 6.475 178.213 1.00 0.00 C
753
+ ATOM 752 CD1 TYR A 96 11.566 7.210 178.126 1.00 0.00 C
754
+ ATOM 753 CD2 TYR A 96 9.328 7.015 178.938 1.00 0.00 C
755
+ ATOM 754 CE1 TYR A 96 11.689 8.449 178.745 1.00 0.00 C
756
+ ATOM 755 CE2 TYR A 96 9.439 8.254 179.560 1.00 0.00 C
757
+ ATOM 756 OH TYR A 96 10.739 10.189 180.073 1.00 0.00 O
758
+ ATOM 757 CZ TYR A 96 10.623 8.963 179.458 1.00 0.00 C
759
+ ATOM 758 N ILE A 97 10.843 3.531 174.794 1.00 0.00 N
760
+ ATOM 759 CA ILE A 97 11.131 2.180 174.325 1.00 0.00 C
761
+ ATOM 760 C ILE A 97 12.110 1.501 175.281 1.00 0.00 C
762
+ ATOM 761 CB ILE A 97 11.702 2.189 172.890 1.00 0.00 C
763
+ ATOM 762 O ILE A 97 13.239 1.966 175.457 1.00 0.00 O
764
+ ATOM 763 CG1 ILE A 97 10.722 2.873 171.930 1.00 0.00 C
765
+ ATOM 764 CG2 ILE A 97 12.019 0.764 172.425 1.00 0.00 C
766
+ ATOM 765 CD1 ILE A 97 11.319 3.206 170.569 1.00 0.00 C
767
+ ATOM 766 N SER A 98 11.633 0.471 175.929 1.00 0.00 N
768
+ ATOM 767 CA SER A 98 12.484 -0.293 176.835 1.00 0.00 C
769
+ ATOM 768 C SER A 98 13.191 -1.428 176.101 1.00 0.00 C
770
+ ATOM 769 CB SER A 98 11.661 -0.859 177.993 1.00 0.00 C
771
+ ATOM 770 O SER A 98 12.834 -1.761 174.969 1.00 0.00 O
772
+ ATOM 771 OG SER A 98 10.789 -1.880 177.540 1.00 0.00 O
773
+ ATOM 772 N ALA A 99 14.207 -1.992 176.733 1.00 0.00 N
774
+ ATOM 773 CA ALA A 99 14.901 -3.154 176.182 1.00 0.00 C
775
+ ATOM 774 C ALA A 99 13.925 -4.291 175.896 1.00 0.00 C
776
+ ATOM 775 CB ALA A 99 15.994 -3.623 177.139 1.00 0.00 C
777
+ ATOM 776 O ALA A 99 14.044 -4.980 174.880 1.00 0.00 O
778
+ ATOM 777 N ALA A 100 13.022 -4.478 176.826 1.00 0.00 N
779
+ ATOM 778 CA ALA A 100 12.029 -5.539 176.682 1.00 0.00 C
780
+ ATOM 779 C ALA A 100 11.164 -5.314 175.446 1.00 0.00 C
781
+ ATOM 780 CB ALA A 100 11.155 -5.624 177.931 1.00 0.00 C
782
+ ATOM 781 O ALA A 100 10.860 -6.259 174.713 1.00 0.00 O
783
+ ATOM 782 N GLU A 101 10.704 -4.112 175.266 1.00 0.00 N
784
+ ATOM 783 CA GLU A 101 9.873 -3.759 174.118 1.00 0.00 C
785
+ ATOM 784 C GLU A 101 10.647 -3.905 172.811 1.00 0.00 C
786
+ ATOM 785 CB GLU A 101 9.341 -2.331 174.259 1.00 0.00 C
787
+ ATOM 786 O GLU A 101 10.105 -4.385 171.814 1.00 0.00 O
788
+ ATOM 787 CG GLU A 101 8.295 -2.168 175.352 1.00 0.00 C
789
+ ATOM 788 CD GLU A 101 7.882 -0.723 175.578 1.00 0.00 C
790
+ ATOM 789 OE1 GLU A 101 8.755 0.173 175.523 1.00 0.00 O
791
+ ATOM 790 OE2 GLU A 101 6.677 -0.484 175.812 1.00 0.00 O
792
+ ATOM 791 N LEU A 102 11.816 -3.452 172.748 1.00 0.00 N
793
+ ATOM 792 CA LEU A 102 12.674 -3.600 171.578 1.00 0.00 C
794
+ ATOM 793 C LEU A 102 12.880 -5.072 171.237 1.00 0.00 C
795
+ ATOM 794 CB LEU A 102 14.029 -2.927 171.819 1.00 0.00 C
796
+ ATOM 795 O LEU A 102 12.779 -5.464 170.072 1.00 0.00 O
797
+ ATOM 796 CG LEU A 102 15.040 -3.008 170.673 1.00 0.00 C
798
+ ATOM 797 CD1 LEU A 102 14.475 -2.347 169.421 1.00 0.00 C
799
+ ATOM 798 CD2 LEU A 102 16.359 -2.363 171.078 1.00 0.00 C
800
+ ATOM 799 N ARG A 103 13.200 -5.870 172.155 1.00 0.00 N
801
+ ATOM 800 CA ARG A 103 13.389 -7.303 171.956 1.00 0.00 C
802
+ ATOM 801 C ARG A 103 12.134 -7.946 171.376 1.00 0.00 C
803
+ ATOM 802 CB ARG A 103 13.764 -7.984 173.275 1.00 0.00 C
804
+ ATOM 803 O ARG A 103 12.217 -8.756 170.451 1.00 0.00 O
805
+ ATOM 804 CG ARG A 103 14.186 -9.436 173.120 1.00 0.00 C
806
+ ATOM 805 CD ARG A 103 14.532 -10.069 174.461 1.00 0.00 C
807
+ ATOM 806 NE ARG A 103 15.738 -9.484 175.038 1.00 0.00 N
808
+ ATOM 807 NH1 ARG A 103 16.614 -11.492 175.768 1.00 0.00 N
809
+ ATOM 808 NH2 ARG A 103 17.756 -9.539 176.135 1.00 0.00 N
810
+ ATOM 809 CZ ARG A 103 16.700 -10.173 175.646 1.00 0.00 C
811
+ ATOM 810 N HIS A 104 11.028 -7.534 172.001 1.00 0.00 N
812
+ ATOM 811 CA HIS A 104 9.753 -8.068 171.535 1.00 0.00 C
813
+ ATOM 812 C HIS A 104 9.532 -7.754 170.060 1.00 0.00 C
814
+ ATOM 813 CB HIS A 104 8.600 -7.507 172.370 1.00 0.00 C
815
+ ATOM 814 O HIS A 104 9.172 -8.640 169.280 1.00 0.00 O
816
+ ATOM 815 CG HIS A 104 7.260 -8.038 171.975 1.00 0.00 C
817
+ ATOM 816 CD2 HIS A 104 6.220 -7.447 171.340 1.00 0.00 C
818
+ ATOM 817 ND1 HIS A 104 6.866 -9.333 172.236 1.00 0.00 N
819
+ ATOM 818 CE1 HIS A 104 5.640 -9.515 171.777 1.00 0.00 C
820
+ ATOM 819 NE2 HIS A 104 5.225 -8.386 171.228 1.00 0.00 N
821
+ ATOM 820 N VAL A 105 9.767 -6.593 169.676 1.00 0.00 N
822
+ ATOM 821 CA VAL A 105 9.511 -6.158 168.306 1.00 0.00 C
823
+ ATOM 822 C VAL A 105 10.496 -6.835 167.356 1.00 0.00 C
824
+ ATOM 823 CB VAL A 105 9.612 -4.622 168.170 1.00 0.00 C
825
+ ATOM 824 O VAL A 105 10.106 -7.322 166.293 1.00 0.00 O
826
+ ATOM 825 CG1 VAL A 105 9.566 -4.205 166.702 1.00 0.00 C
827
+ ATOM 826 CG2 VAL A 105 8.491 -3.943 168.957 1.00 0.00 C
828
+ ATOM 827 N MET A 106 11.741 -6.906 167.760 1.00 0.00 N
829
+ ATOM 828 CA MET A 106 12.782 -7.477 166.911 1.00 0.00 C
830
+ ATOM 829 C MET A 106 12.566 -8.975 166.719 1.00 0.00 C
831
+ ATOM 830 CB MET A 106 14.166 -7.221 167.509 1.00 0.00 C
832
+ ATOM 831 O MET A 106 12.766 -9.500 165.623 1.00 0.00 O
833
+ ATOM 832 CG MET A 106 14.554 -5.752 167.548 1.00 0.00 C
834
+ ATOM 833 SD MET A 106 14.687 -5.016 165.873 1.00 0.00 S
835
+ ATOM 834 CE MET A 106 16.222 -5.798 165.300 1.00 0.00 C
836
+ ATOM 835 N THR A 107 12.190 -9.658 167.771 1.00 0.00 N
837
+ ATOM 836 CA THR A 107 11.876 -11.081 167.712 1.00 0.00 C
838
+ ATOM 837 C THR A 107 10.700 -11.337 166.774 1.00 0.00 C
839
+ ATOM 838 CB THR A 107 11.553 -11.639 169.111 1.00 0.00 C
840
+ ATOM 839 O THR A 107 10.716 -12.293 165.996 1.00 0.00 O
841
+ ATOM 840 CG2 THR A 107 11.242 -13.131 169.048 1.00 0.00 C
842
+ ATOM 841 OG1 THR A 107 12.677 -11.432 169.973 1.00 0.00 O
843
+ ATOM 842 N ASN A 108 9.727 -10.505 166.857 1.00 0.00 N
844
+ ATOM 843 CA ASN A 108 8.555 -10.608 165.993 1.00 0.00 C
845
+ ATOM 844 C ASN A 108 8.918 -10.384 164.528 1.00 0.00 C
846
+ ATOM 845 CB ASN A 108 7.476 -9.617 166.431 1.00 0.00 C
847
+ ATOM 846 O ASN A 108 8.250 -10.905 163.632 1.00 0.00 O
848
+ ATOM 847 CG ASN A 108 6.749 -10.062 167.686 1.00 0.00 C
849
+ ATOM 848 ND2 ASN A 108 6.067 -9.127 168.338 1.00 0.00 N
850
+ ATOM 849 OD1 ASN A 108 6.802 -11.234 168.067 1.00 0.00 O
851
+ ATOM 850 N LEU A 109 9.970 -9.605 164.230 1.00 0.00 N
852
+ ATOM 851 CA LEU A 109 10.456 -9.362 162.876 1.00 0.00 C
853
+ ATOM 852 C LEU A 109 11.385 -10.482 162.422 1.00 0.00 C
854
+ ATOM 853 CB LEU A 109 11.185 -8.017 162.801 1.00 0.00 C
855
+ ATOM 854 O LEU A 109 11.941 -10.426 161.323 1.00 0.00 O
856
+ ATOM 855 CG LEU A 109 10.314 -6.766 162.930 1.00 0.00 C
857
+ ATOM 856 CD1 LEU A 109 11.188 -5.519 163.018 1.00 0.00 C
858
+ ATOM 857 CD2 LEU A 109 9.346 -6.665 161.757 1.00 0.00 C
859
+ ATOM 858 N GLY A 110 11.650 -11.479 163.146 1.00 0.00 N
860
+ ATOM 859 CA GLY A 110 12.465 -12.628 162.789 1.00 0.00 C
861
+ ATOM 860 C GLY A 110 13.928 -12.462 163.158 1.00 0.00 C
862
+ ATOM 861 O GLY A 110 14.768 -13.277 162.771 1.00 0.00 O
863
+ ATOM 862 N GLU A 111 14.182 -11.289 163.831 1.00 0.00 N
864
+ ATOM 863 CA GLU A 111 15.564 -11.050 164.235 1.00 0.00 C
865
+ ATOM 864 C GLU A 111 15.832 -11.591 165.637 1.00 0.00 C
866
+ ATOM 865 CB GLU A 111 15.891 -9.557 164.176 1.00 0.00 C
867
+ ATOM 866 O GLU A 111 15.071 -11.318 166.567 1.00 0.00 O
868
+ ATOM 867 CG GLU A 111 15.796 -8.960 162.778 1.00 0.00 C
869
+ ATOM 868 CD GLU A 111 16.952 -9.360 161.876 1.00 0.00 C
870
+ ATOM 869 OE1 GLU A 111 17.981 -9.851 162.389 1.00 0.00 O
871
+ ATOM 870 OE2 GLU A 111 16.827 -9.178 160.643 1.00 0.00 O
872
+ ATOM 871 N LYS A 112 16.691 -12.513 165.831 1.00 0.00 N
873
+ ATOM 872 CA LYS A 112 17.132 -12.987 167.140 1.00 0.00 C
874
+ ATOM 873 C LYS A 112 18.272 -12.129 167.680 1.00 0.00 C
875
+ ATOM 874 CB LYS A 112 17.570 -14.451 167.061 1.00 0.00 C
876
+ ATOM 875 O LYS A 112 19.350 -12.072 167.085 1.00 0.00 O
877
+ ATOM 876 CG LYS A 112 16.426 -15.426 166.822 1.00 0.00 C
878
+ ATOM 877 CD LYS A 112 16.904 -16.871 166.878 1.00 0.00 C
879
+ ATOM 878 CE LYS A 112 15.777 -17.847 166.565 1.00 0.00 C
880
+ ATOM 879 NZ LYS A 112 16.248 -19.263 166.587 1.00 0.00 N
881
+ ATOM 880 N LEU A 113 17.988 -11.205 168.396 1.00 0.00 N
882
+ ATOM 881 CA LEU A 113 19.022 -10.398 169.036 1.00 0.00 C
883
+ ATOM 882 C LEU A 113 19.359 -10.944 170.419 1.00 0.00 C
884
+ ATOM 883 CB LEU A 113 18.572 -8.939 169.146 1.00 0.00 C
885
+ ATOM 884 O LEU A 113 18.468 -11.371 171.157 1.00 0.00 O
886
+ ATOM 885 CG LEU A 113 18.361 -8.193 167.828 1.00 0.00 C
887
+ ATOM 886 CD1 LEU A 113 17.722 -6.832 168.086 1.00 0.00 C
888
+ ATOM 887 CD2 LEU A 113 19.682 -8.036 167.085 1.00 0.00 C
889
+ ATOM 888 N THR A 114 20.607 -11.069 170.748 1.00 0.00 N
890
+ ATOM 889 CA THR A 114 21.011 -11.396 172.111 1.00 0.00 C
891
+ ATOM 890 C THR A 114 20.732 -10.227 173.052 1.00 0.00 C
892
+ ATOM 891 CB THR A 114 22.503 -11.768 172.178 1.00 0.00 C
893
+ ATOM 892 O THR A 114 20.578 -9.087 172.606 1.00 0.00 O
894
+ ATOM 893 CG2 THR A 114 22.842 -12.863 171.172 1.00 0.00 C
895
+ ATOM 894 OG1 THR A 114 23.293 -10.607 171.888 1.00 0.00 O
896
+ ATOM 895 N ASP A 115 20.525 -10.538 174.382 1.00 0.00 N
897
+ ATOM 896 CA ASP A 115 20.326 -9.484 175.372 1.00 0.00 C
898
+ ATOM 897 C ASP A 115 21.418 -8.422 175.270 1.00 0.00 C
899
+ ATOM 898 CB ASP A 115 20.295 -10.072 176.784 1.00 0.00 C
900
+ ATOM 899 O ASP A 115 21.156 -7.233 175.461 1.00 0.00 O
901
+ ATOM 900 CG ASP A 115 19.038 -10.877 177.063 1.00 0.00 C
902
+ ATOM 901 OD1 ASP A 115 18.020 -10.682 176.363 1.00 0.00 O
903
+ ATOM 902 OD2 ASP A 115 19.064 -11.711 177.993 1.00 0.00 O
904
+ ATOM 903 N GLU A 116 22.648 -8.889 174.876 1.00 0.00 N
905
+ ATOM 904 CA GLU A 116 23.773 -7.969 174.738 1.00 0.00 C
906
+ ATOM 905 C GLU A 116 23.571 -7.024 173.558 1.00 0.00 C
907
+ ATOM 906 CB GLU A 116 25.083 -8.744 174.573 1.00 0.00 C
908
+ ATOM 907 O GLU A 116 23.865 -5.831 173.654 1.00 0.00 O
909
+ ATOM 908 CG GLU A 116 25.664 -9.255 175.883 1.00 0.00 C
910
+ ATOM 909 CD GLU A 116 26.095 -10.712 175.819 1.00 0.00 C
911
+ ATOM 910 OE1 GLU A 116 26.080 -11.303 174.715 1.00 0.00 O
912
+ ATOM 911 OE2 GLU A 116 26.450 -11.268 176.882 1.00 0.00 O
913
+ ATOM 912 N GLU A 117 23.110 -7.585 172.510 1.00 0.00 N
914
+ ATOM 913 CA GLU A 117 22.865 -6.773 171.323 1.00 0.00 C
915
+ ATOM 914 C GLU A 117 21.769 -5.740 171.577 1.00 0.00 C
916
+ ATOM 915 CB GLU A 117 22.487 -7.658 170.134 1.00 0.00 C
917
+ ATOM 916 O GLU A 117 21.879 -4.592 171.146 1.00 0.00 O
918
+ ATOM 917 CG GLU A 117 23.656 -8.443 169.555 1.00 0.00 C
919
+ ATOM 918 CD GLU A 117 23.238 -9.442 168.488 1.00 0.00 C
920
+ ATOM 919 OE1 GLU A 117 22.119 -9.996 168.579 1.00 0.00 O
921
+ ATOM 920 OE2 GLU A 117 24.038 -9.674 167.553 1.00 0.00 O
922
+ ATOM 921 N VAL A 118 20.688 -6.166 172.287 1.00 0.00 N
923
+ ATOM 922 CA VAL A 118 19.597 -5.261 172.629 1.00 0.00 C
924
+ ATOM 923 C VAL A 118 20.111 -4.149 173.539 1.00 0.00 C
925
+ ATOM 924 CB VAL A 118 18.429 -6.011 173.311 1.00 0.00 C
926
+ ATOM 925 O VAL A 118 19.824 -2.971 173.313 1.00 0.00 O
927
+ ATOM 926 CG1 VAL A 118 17.391 -5.024 173.841 1.00 0.00 C
928
+ ATOM 927 CG2 VAL A 118 17.787 -6.996 172.337 1.00 0.00 C
929
+ ATOM 928 N ASP A 119 20.898 -4.506 174.507 1.00 0.00 N
930
+ ATOM 929 CA ASP A 119 21.465 -3.542 175.444 1.00 0.00 C
931
+ ATOM 930 C ASP A 119 22.374 -2.547 174.726 1.00 0.00 C
932
+ ATOM 931 CB ASP A 119 22.243 -4.261 176.548 1.00 0.00 C
933
+ ATOM 932 O ASP A 119 22.364 -1.354 175.037 1.00 0.00 O
934
+ ATOM 933 CG ASP A 119 21.342 -4.964 177.548 1.00 0.00 C
935
+ ATOM 934 OD1 ASP A 119 20.129 -4.666 177.590 1.00 0.00 O
936
+ ATOM 935 OD2 ASP A 119 21.850 -5.822 178.303 1.00 0.00 O
937
+ ATOM 936 N GLU A 120 23.110 -3.107 173.799 1.00 0.00 N
938
+ ATOM 937 CA GLU A 120 23.998 -2.245 173.022 1.00 0.00 C
939
+ ATOM 938 C GLU A 120 23.203 -1.256 172.175 1.00 0.00 C
940
+ ATOM 939 CB GLU A 120 24.915 -3.084 172.129 1.00 0.00 C
941
+ ATOM 940 O GLU A 120 23.574 -0.086 172.065 1.00 0.00 O
942
+ ATOM 941 CG GLU A 120 25.972 -2.271 171.397 1.00 0.00 C
943
+ ATOM 942 CD GLU A 120 26.997 -3.131 170.673 1.00 0.00 C
944
+ ATOM 943 OE1 GLU A 120 26.862 -4.375 170.687 1.00 0.00 O
945
+ ATOM 944 OE2 GLU A 120 27.941 -2.555 170.089 1.00 0.00 O
946
+ ATOM 945 N MET A 121 22.186 -1.745 171.571 1.00 0.00 N
947
+ ATOM 946 CA MET A 121 21.345 -0.872 170.758 1.00 0.00 C
948
+ ATOM 947 C MET A 121 20.717 0.227 171.609 1.00 0.00 C
949
+ ATOM 948 CB MET A 121 20.251 -1.679 170.056 1.00 0.00 C
950
+ ATOM 949 O MET A 121 20.691 1.391 171.207 1.00 0.00 O
951
+ ATOM 950 CG MET A 121 20.764 -2.547 168.919 1.00 0.00 C
952
+ ATOM 951 SD MET A 121 19.413 -3.425 168.040 1.00 0.00 S
953
+ ATOM 952 CE MET A 121 18.645 -2.035 167.163 1.00 0.00 C
954
+ ATOM 953 N ILE A 122 20.247 -0.121 172.738 1.00 0.00 N
955
+ ATOM 954 CA ILE A 122 19.649 0.831 173.668 1.00 0.00 C
956
+ ATOM 955 C ILE A 122 20.698 1.847 174.114 1.00 0.00 C
957
+ ATOM 956 CB ILE A 122 19.040 0.115 174.894 1.00 0.00 C
958
+ ATOM 957 O ILE A 122 20.427 3.049 174.158 1.00 0.00 O
959
+ ATOM 958 CG1 ILE A 122 17.828 -0.725 174.475 1.00 0.00 C
960
+ ATOM 959 CG2 ILE A 122 18.655 1.130 175.976 1.00 0.00 C
961
+ ATOM 960 CD1 ILE A 122 16.595 0.098 174.126 1.00 0.00 C
962
+ ATOM 961 N ARG A 123 21.915 1.392 174.461 1.00 0.00 N
963
+ ATOM 962 CA ARG A 123 22.991 2.276 174.896 1.00 0.00 C
964
+ ATOM 963 C ARG A 123 23.344 3.286 173.809 1.00 0.00 C
965
+ ATOM 964 CB ARG A 123 24.231 1.467 175.281 1.00 0.00 C
966
+ ATOM 965 O ARG A 123 23.599 4.456 174.101 1.00 0.00 O
967
+ ATOM 966 CG ARG A 123 25.209 2.221 176.168 1.00 0.00 C
968
+ ATOM 967 CD ARG A 123 26.462 1.403 176.450 1.00 0.00 C
969
+ ATOM 968 NE ARG A 123 26.145 0.148 177.126 1.00 0.00 N
970
+ ATOM 969 NH1 ARG A 123 27.836 -1.060 176.117 1.00 0.00 N
971
+ ATOM 970 NH2 ARG A 123 26.433 -2.076 177.617 1.00 0.00 N
972
+ ATOM 971 CZ ARG A 123 26.805 -0.993 176.951 1.00 0.00 C
973
+ ATOM 972 N GLU A 124 23.318 2.794 172.583 1.00 0.00 N
974
+ ATOM 973 CA GLU A 124 23.656 3.665 171.462 1.00 0.00 C
975
+ ATOM 974 C GLU A 124 22.586 4.733 171.251 1.00 0.00 C
976
+ ATOM 975 CB GLU A 124 23.842 2.846 170.181 1.00 0.00 C
977
+ ATOM 976 O GLU A 124 22.898 5.869 170.887 1.00 0.00 O
978
+ ATOM 977 CG GLU A 124 25.144 2.061 170.138 1.00 0.00 C
979
+ ATOM 978 CD GLU A 124 25.338 1.292 168.840 1.00 0.00 C
980
+ ATOM 979 OE1 GLU A 124 24.461 1.374 167.950 1.00 0.00 O
981
+ ATOM 980 OE2 GLU A 124 26.373 0.601 168.714 1.00 0.00 O
982
+ ATOM 981 N ALA A 125 21.331 4.351 171.507 1.00 0.00 N
983
+ ATOM 982 CA ALA A 125 20.220 5.263 171.246 1.00 0.00 C
984
+ ATOM 983 C ALA A 125 19.920 6.127 172.469 1.00 0.00 C
985
+ ATOM 984 CB ALA A 125 18.976 4.481 170.833 1.00 0.00 C
986
+ ATOM 985 O ALA A 125 19.306 7.189 172.350 1.00 0.00 O
987
+ ATOM 986 N ASP A 126 20.272 5.666 173.665 1.00 0.00 N
988
+ ATOM 987 CA ASP A 126 19.989 6.308 174.946 1.00 0.00 C
989
+ ATOM 988 C ASP A 126 20.967 7.450 175.215 1.00 0.00 C
990
+ ATOM 989 CB ASP A 126 20.049 5.286 176.083 1.00 0.00 C
991
+ ATOM 990 O ASP A 126 21.916 7.292 175.984 1.00 0.00 O
992
+ ATOM 991 CG ASP A 126 19.698 5.882 177.435 1.00 0.00 C
993
+ ATOM 992 OD1 ASP A 126 19.023 6.933 177.481 1.00 0.00 O
994
+ ATOM 993 OD2 ASP A 126 20.103 5.298 178.463 1.00 0.00 O
995
+ ATOM 994 N ILE A 127 20.801 8.594 174.678 1.00 0.00 N
996
+ ATOM 995 CA ILE A 127 21.710 9.729 174.792 1.00 0.00 C
997
+ ATOM 996 C ILE A 127 21.748 10.218 176.238 1.00 0.00 C
998
+ ATOM 997 CB ILE A 127 21.299 10.880 173.847 1.00 0.00 C
999
+ ATOM 998 O ILE A 127 22.809 10.575 176.752 1.00 0.00 O
1000
+ ATOM 999 CG1 ILE A 127 21.373 10.423 172.385 1.00 0.00 C
1001
+ ATOM 1000 CG2 ILE A 127 22.178 12.112 174.081 1.00 0.00 C
1002
+ ATOM 1001 CD1 ILE A 127 20.846 11.448 171.389 1.00 0.00 C
1003
+ ATOM 1002 N ASP A 128 20.672 10.229 177.013 1.00 0.00 N
1004
+ ATOM 1003 CA ASP A 128 20.672 10.750 178.377 1.00 0.00 C
1005
+ ATOM 1004 C ASP A 128 21.005 9.652 179.384 1.00 0.00 C
1006
+ ATOM 1005 CB ASP A 128 19.317 11.378 178.711 1.00 0.00 C
1007
+ ATOM 1006 O ASP A 128 21.028 9.897 180.593 1.00 0.00 O
1008
+ ATOM 1007 CG ASP A 128 18.185 10.366 178.737 1.00 0.00 C
1009
+ ATOM 1008 OD1 ASP A 128 18.427 9.172 178.456 1.00 0.00 O
1010
+ ATOM 1009 OD2 ASP A 128 17.041 10.767 179.039 1.00 0.00 O
1011
+ ATOM 1010 N GLY A 129 21.158 8.352 179.077 1.00 0.00 N
1012
+ ATOM 1011 CA GLY A 129 21.645 7.287 179.937 1.00 0.00 C
1013
+ ATOM 1012 C GLY A 129 20.584 6.747 180.878 1.00 0.00 C
1014
+ ATOM 1013 O GLY A 129 20.902 6.229 181.951 1.00 0.00 O
1015
+ ATOM 1014 N ASP A 130 19.310 6.908 180.664 1.00 0.00 N
1016
+ ATOM 1015 CA ASP A 130 18.311 6.456 181.628 1.00 0.00 C
1017
+ ATOM 1016 C ASP A 130 17.888 5.016 181.347 1.00 0.00 C
1018
+ ATOM 1017 CB ASP A 130 17.089 7.377 181.606 1.00 0.00 C
1019
+ ATOM 1018 O ASP A 130 17.027 4.470 182.039 1.00 0.00 O
1020
+ ATOM 1019 CG ASP A 130 16.353 7.355 180.278 1.00 0.00 C
1021
+ ATOM 1020 OD1 ASP A 130 16.900 6.824 179.287 1.00 0.00 O
1022
+ ATOM 1021 OD2 ASP A 130 15.218 7.874 180.221 1.00 0.00 O
1023
+ ATOM 1022 N GLY A 131 18.590 4.353 180.371 1.00 0.00 N
1024
+ ATOM 1023 CA GLY A 131 18.362 2.939 180.117 1.00 0.00 C
1025
+ ATOM 1024 C GLY A 131 17.200 2.681 179.177 1.00 0.00 C
1026
+ ATOM 1025 O GLY A 131 16.804 1.532 178.971 1.00 0.00 O
1027
+ ATOM 1026 N GLN A 132 16.545 3.682 178.700 1.00 0.00 N
1028
+ ATOM 1027 CA GLN A 132 15.425 3.604 177.769 1.00 0.00 C
1029
+ ATOM 1028 C GLN A 132 15.573 4.624 176.643 1.00 0.00 C
1030
+ ATOM 1029 CB GLN A 132 14.100 3.821 178.501 1.00 0.00 C
1031
+ ATOM 1030 O GLN A 132 16.454 5.484 176.691 1.00 0.00 O
1032
+ ATOM 1031 CG GLN A 132 13.947 2.977 179.760 1.00 0.00 C
1033
+ ATOM 1032 CD GLN A 132 12.626 3.210 180.467 1.00 0.00 C
1034
+ ATOM 1033 NE2 GLN A 132 12.649 3.179 181.795 1.00 0.00 N
1035
+ ATOM 1034 OE1 GLN A 132 11.591 3.417 179.824 1.00 0.00 O
1036
+ ATOM 1035 N VAL A 133 14.807 4.457 175.592 1.00 0.00 N
1037
+ ATOM 1036 CA VAL A 133 14.857 5.359 174.447 1.00 0.00 C
1038
+ ATOM 1037 C VAL A 133 13.568 6.174 174.373 1.00 0.00 C
1039
+ ATOM 1038 CB VAL A 133 15.077 4.588 173.126 1.00 0.00 C
1040
+ ATOM 1039 O VAL A 133 12.476 5.611 174.267 1.00 0.00 O
1041
+ ATOM 1040 CG1 VAL A 133 15.128 5.551 171.941 1.00 0.00 C
1042
+ ATOM 1041 CG2 VAL A 133 16.357 3.758 173.200 1.00 0.00 C
1043
+ ATOM 1042 N ASN A 134 13.694 7.525 174.554 1.00 0.00 N
1044
+ ATOM 1043 CA ASN A 134 12.503 8.354 174.407 1.00 0.00 C
1045
+ ATOM 1044 C ASN A 134 12.297 8.788 172.958 1.00 0.00 C
1046
+ ATOM 1045 CB ASN A 134 12.584 9.578 175.321 1.00 0.00 C
1047
+ ATOM 1046 O ASN A 134 13.094 8.445 172.084 1.00 0.00 O
1048
+ ATOM 1047 CG ASN A 134 13.751 10.485 174.980 1.00 0.00 C
1049
+ ATOM 1048 ND2 ASN A 134 14.350 11.089 176.000 1.00 0.00 N
1050
+ ATOM 1049 OD1 ASN A 134 14.110 10.641 173.810 1.00 0.00 O
1051
+ ATOM 1050 N TYR A 135 11.153 9.405 172.663 1.00 0.00 N
1052
+ ATOM 1051 CA TYR A 135 10.801 9.758 171.292 1.00 0.00 C
1053
+ ATOM 1052 C TYR A 135 11.897 10.598 170.646 1.00 0.00 C
1054
+ ATOM 1053 CB TYR A 135 9.472 10.518 171.256 1.00 0.00 C
1055
+ ATOM 1054 O TYR A 135 12.268 10.364 169.493 1.00 0.00 O
1056
+ ATOM 1055 CG TYR A 135 9.082 10.995 169.879 1.00 0.00 C
1057
+ ATOM 1056 CD1 TYR A 135 8.691 10.092 168.893 1.00 0.00 C
1058
+ ATOM 1057 CD2 TYR A 135 9.104 12.349 169.560 1.00 0.00 C
1059
+ ATOM 1058 CE1 TYR A 135 8.332 10.526 167.620 1.00 0.00 C
1060
+ ATOM 1059 CE2 TYR A 135 8.746 12.794 168.291 1.00 0.00 C
1061
+ ATOM 1060 OH TYR A 135 8.008 12.313 166.073 1.00 0.00 O
1062
+ ATOM 1061 CZ TYR A 135 8.362 11.878 167.330 1.00 0.00 C
1063
+ ATOM 1062 N GLU A 136 12.474 11.604 171.320 1.00 0.00 N
1064
+ ATOM 1063 CA GLU A 136 13.517 12.482 170.800 1.00 0.00 C
1065
+ ATOM 1064 C GLU A 136 14.773 11.693 170.439 1.00 0.00 C
1066
+ ATOM 1065 CB GLU A 136 13.858 13.575 171.816 1.00 0.00 C
1067
+ ATOM 1066 O GLU A 136 15.386 11.935 169.397 1.00 0.00 O
1068
+ ATOM 1067 CG GLU A 136 12.807 14.672 171.914 1.00 0.00 C
1069
+ ATOM 1068 CD GLU A 136 11.625 14.296 172.792 1.00 0.00 C
1070
+ ATOM 1069 OE1 GLU A 136 11.707 13.277 173.515 1.00 0.00 O
1071
+ ATOM 1070 OE2 GLU A 136 10.609 15.024 172.756 1.00 0.00 O
1072
+ ATOM 1071 N GLU A 137 15.160 10.775 171.348 1.00 0.00 N
1073
+ ATOM 1072 CA GLU A 137 16.320 9.926 171.093 1.00 0.00 C
1074
+ ATOM 1073 C GLU A 137 16.073 8.993 169.911 1.00 0.00 C
1075
+ ATOM 1074 CB GLU A 137 16.677 9.114 172.341 1.00 0.00 C
1076
+ ATOM 1075 O GLU A 137 16.985 8.718 169.129 1.00 0.00 O
1077
+ ATOM 1076 CG GLU A 137 17.176 9.959 173.504 1.00 0.00 C
1078
+ ATOM 1077 CD GLU A 137 17.284 9.183 174.806 1.00 0.00 C
1079
+ ATOM 1078 OE1 GLU A 137 16.482 8.246 175.023 1.00 0.00 O
1080
+ ATOM 1079 OE2 GLU A 137 18.177 9.515 175.618 1.00 0.00 O
1081
+ ATOM 1080 N PHE A 138 14.837 8.505 169.792 1.00 0.00 N
1082
+ ATOM 1081 CA PHE A 138 14.440 7.640 168.688 1.00 0.00 C
1083
+ ATOM 1082 C PHE A 138 14.527 8.385 167.360 1.00 0.00 C
1084
+ ATOM 1083 CB PHE A 138 13.018 7.112 168.900 1.00 0.00 C
1085
+ ATOM 1084 O PHE A 138 15.020 7.841 166.369 1.00 0.00 O
1086
+ ATOM 1085 CG PHE A 138 12.579 6.113 167.863 1.00 0.00 C
1087
+ ATOM 1086 CD1 PHE A 138 13.050 4.807 167.895 1.00 0.00 C
1088
+ ATOM 1087 CD2 PHE A 138 11.697 6.483 166.856 1.00 0.00 C
1089
+ ATOM 1088 CE1 PHE A 138 12.646 3.880 166.935 1.00 0.00 C
1090
+ ATOM 1089 CE2 PHE A 138 11.288 5.563 165.895 1.00 0.00 C
1091
+ ATOM 1090 CZ PHE A 138 11.765 4.262 165.936 1.00 0.00 C
1092
+ ATOM 1091 N VAL A 139 14.055 9.655 167.310 1.00 0.00 N
1093
+ ATOM 1092 CA VAL A 139 14.108 10.482 166.109 1.00 0.00 C
1094
+ ATOM 1093 C VAL A 139 15.561 10.695 165.691 1.00 0.00 C
1095
+ ATOM 1094 CB VAL A 139 13.411 11.844 166.326 1.00 0.00 C
1096
+ ATOM 1095 O VAL A 139 15.894 10.601 164.508 1.00 0.00 O
1097
+ ATOM 1096 CG1 VAL A 139 13.653 12.769 165.135 1.00 0.00 C
1098
+ ATOM 1097 CG2 VAL A 139 11.914 11.646 166.556 1.00 0.00 C
1099
+ ATOM 1098 N GLN A 140 16.392 10.959 166.667 1.00 0.00 N
1100
+ ATOM 1099 CA GLN A 140 17.806 11.177 166.383 1.00 0.00 C
1101
+ ATOM 1100 C GLN A 140 18.451 9.920 165.804 1.00 0.00 C
1102
+ ATOM 1101 CB GLN A 140 18.548 11.611 167.649 1.00 0.00 C
1103
+ ATOM 1102 O GLN A 140 19.250 10.001 164.869 1.00 0.00 O
1104
+ ATOM 1103 CG GLN A 140 18.403 13.092 167.968 1.00 0.00 C
1105
+ ATOM 1104 CD GLN A 140 19.237 13.519 169.162 1.00 0.00 C
1106
+ ATOM 1105 NE2 GLN A 140 19.059 14.762 169.596 1.00 0.00 N
1107
+ ATOM 1106 OE1 GLN A 140 20.035 12.737 169.690 1.00 0.00 O
1108
+ ATOM 1107 N MET A 141 18.076 8.806 166.374 1.00 0.00 N
1109
+ ATOM 1108 CA MET A 141 18.622 7.534 165.909 1.00 0.00 C
1110
+ ATOM 1109 C MET A 141 18.162 7.233 164.487 1.00 0.00 C
1111
+ ATOM 1110 CB MET A 141 18.208 6.397 166.844 1.00 0.00 C
1112
+ ATOM 1111 O MET A 141 18.960 6.808 163.649 1.00 0.00 O
1113
+ ATOM 1112 CG MET A 141 18.747 5.037 166.431 1.00 0.00 C
1114
+ ATOM 1113 SD MET A 141 18.004 3.664 167.397 1.00 0.00 S
1115
+ ATOM 1114 CE MET A 141 16.275 3.796 166.863 1.00 0.00 C
1116
+ ATOM 1115 N MET A 142 16.973 7.451 164.124 1.00 0.00 N
1117
+ ATOM 1116 CA MET A 142 16.379 7.126 162.831 1.00 0.00 C
1118
+ ATOM 1117 C MET A 142 16.822 8.120 161.763 1.00 0.00 C
1119
+ ATOM 1118 CB MET A 142 14.851 7.110 162.929 1.00 0.00 C
1120
+ ATOM 1119 O MET A 142 16.888 7.779 160.581 1.00 0.00 O
1121
+ ATOM 1120 CG MET A 142 14.301 5.936 163.723 1.00 0.00 C
1122
+ ATOM 1121 SD MET A 142 14.532 4.333 162.859 1.00 0.00 S
1123
+ ATOM 1122 CE MET A 142 13.325 4.516 161.517 1.00 0.00 C
1124
+ ATOM 1123 N THR A 143 17.086 9.391 162.147 1.00 0.00 N
1125
+ ATOM 1124 CA THR A 143 17.468 10.441 161.210 1.00 0.00 C
1126
+ ATOM 1125 C THR A 143 18.986 10.527 161.084 1.00 0.00 C
1127
+ ATOM 1126 CB THR A 143 16.906 11.808 161.641 1.00 0.00 C
1128
+ ATOM 1127 O THR A 143 19.504 11.283 160.258 1.00 0.00 O
1129
+ ATOM 1128 CG2 THR A 143 15.382 11.790 161.676 1.00 0.00 C
1130
+ ATOM 1129 OG1 THR A 143 17.399 12.128 162.949 1.00 0.00 O
1131
+ ATOM 1130 N ALA A 144 19.691 9.836 161.763 1.00 0.00 N
1132
+ ATOM 1131 CA ALA A 144 21.145 9.781 161.638 1.00 0.00 C
1133
+ ATOM 1132 C ALA A 144 21.560 8.953 160.425 1.00 0.00 C
1134
+ ATOM 1133 CB ALA A 144 21.766 9.205 162.909 1.00 0.00 C
1135
+ ATOM 1134 O ALA A 144 22.471 9.336 159.687 1.00 0.00 O
1136
+ ATOM 1135 OXT ALA A 144 20.721 8.157 160.743 1.00 0.00 O
1137
+ TER 1136 ALA A 144
1138
+ END
6m7h/6m7h_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6m7h/6m7h_rdkit_ligand.pdb ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6m7h_ligand
2
+ HETATM 1 C1 UNL 1 1.992 -1.274 -0.677 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 4.132 1.466 1.747 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -0.059 -0.862 0.573 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -0.275 -2.306 0.540 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 0.152 -2.993 1.703 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 0.056 -4.353 1.708 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -0.433 -5.061 0.636 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -0.838 -4.369 -0.471 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -0.769 -2.966 -0.543 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 -0.532 -2.189 -2.900 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 -3.488 -0.849 -0.605 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 1.262 0.996 -0.145 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 -3.628 -1.109 0.766 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 -4.013 -0.138 1.661 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 -4.279 1.144 1.233 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 -4.151 1.427 -0.104 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 -3.759 0.429 -0.997 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 -4.950 3.452 1.744 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 -0.362 -0.757 -3.238 1.00 0.00 C
21
+ HETATM 20 C20 UNL 1 2.280 1.519 -1.066 1.00 0.00 C
22
+ HETATM 21 C21 UNL 1 3.712 1.416 -0.695 1.00 0.00 C
23
+ HETATM 22 C22 UNL 1 4.117 2.102 0.534 1.00 0.00 C
24
+ HETATM 23 C23 UNL 1 4.493 3.427 0.491 1.00 0.00 C
25
+ HETATM 24 C24 UNL 1 4.876 4.108 1.632 1.00 0.00 C
26
+ HETATM 25 C25 UNL 1 4.874 3.422 2.837 1.00 0.00 C
27
+ HETATM 26 C26 UNL 1 4.506 2.100 2.920 1.00 0.00 C
28
+ HETATM 27 N1 UNL 1 1.269 -0.410 0.163 1.00 0.00 N1+
29
+ HETATM 28 N2 UNL 1 -1.308 -2.400 -1.734 1.00 0.00 N
30
+ HETATM 29 O1 UNL 1 -1.594 -0.122 -3.484 1.00 0.00 O
31
+ HETATM 30 O2 UNL 1 -3.544 -1.837 -3.103 1.00 0.00 O
32
+ HETATM 31 O3 UNL 1 -4.673 2.136 2.145 1.00 0.00 O
33
+ HETATM 32 O4 UNL 1 -3.710 -3.399 -1.281 1.00 0.00 O
34
+ HETATM 33 S1 UNL 1 -3.016 -2.106 -1.700 1.00 0.00 S
35
+ HETATM 34 CL1 UNL 1 5.353 4.238 4.327 1.00 0.00 CL
36
+ HETATM 35 H1 UNL 1 2.232 -0.933 -1.690 1.00 0.00 H
37
+ HETATM 36 H2 UNL 1 2.968 -1.565 -0.171 1.00 0.00 H
38
+ HETATM 37 H3 UNL 1 1.491 -2.288 -0.759 1.00 0.00 H
39
+ HETATM 38 H4 UNL 1 3.857 0.427 1.861 1.00 0.00 H
40
+ HETATM 39 H5 UNL 1 -0.757 -0.298 -0.092 1.00 0.00 H
41
+ HETATM 40 H6 UNL 1 -0.319 -0.500 1.606 1.00 0.00 H
42
+ HETATM 41 H7 UNL 1 0.536 -2.454 2.550 1.00 0.00 H
43
+ HETATM 42 H8 UNL 1 0.387 -4.892 2.609 1.00 0.00 H
44
+ HETATM 43 H9 UNL 1 -0.511 -6.135 0.632 1.00 0.00 H
45
+ HETATM 44 H10 UNL 1 -1.235 -4.894 -1.351 1.00 0.00 H
46
+ HETATM 45 H11 UNL 1 0.438 -2.741 -2.834 1.00 0.00 H
47
+ HETATM 46 H12 UNL 1 -1.103 -2.677 -3.750 1.00 0.00 H
48
+ HETATM 47 H13 UNL 1 1.214 1.605 0.826 1.00 0.00 H
49
+ HETATM 48 H14 UNL 1 0.225 1.199 -0.562 1.00 0.00 H
50
+ HETATM 49 H15 UNL 1 -3.414 -2.123 1.078 1.00 0.00 H
51
+ HETATM 50 H16 UNL 1 -4.120 -0.354 2.730 1.00 0.00 H
52
+ HETATM 51 H17 UNL 1 -4.355 2.422 -0.443 1.00 0.00 H
53
+ HETATM 52 H18 UNL 1 -3.681 0.691 -2.037 1.00 0.00 H
54
+ HETATM 53 H19 UNL 1 -5.871 3.544 1.133 1.00 0.00 H
55
+ HETATM 54 H20 UNL 1 -4.079 3.908 1.201 1.00 0.00 H
56
+ HETATM 55 H21 UNL 1 -5.090 4.087 2.640 1.00 0.00 H
57
+ HETATM 56 H22 UNL 1 0.237 -0.626 -4.194 1.00 0.00 H
58
+ HETATM 57 H23 UNL 1 0.144 -0.125 -2.501 1.00 0.00 H
59
+ HETATM 58 H24 UNL 1 2.181 1.032 -2.082 1.00 0.00 H
60
+ HETATM 59 H25 UNL 1 2.023 2.603 -1.312 1.00 0.00 H
61
+ HETATM 60 H26 UNL 1 4.126 0.391 -0.647 1.00 0.00 H
62
+ HETATM 61 H27 UNL 1 4.289 1.867 -1.577 1.00 0.00 H
63
+ HETATM 62 H28 UNL 1 4.506 4.005 -0.446 1.00 0.00 H
64
+ HETATM 63 H29 UNL 1 5.176 5.159 1.615 1.00 0.00 H
65
+ HETATM 64 H30 UNL 1 4.505 1.559 3.879 1.00 0.00 H
66
+ HETATM 65 H31 UNL 1 1.796 -0.440 1.122 1.00 0.00 H
67
+ HETATM 66 H32 UNL 1 -1.489 0.829 -3.648 1.00 0.00 H
68
+ CONECT 1 27 35 36 37
69
+ CONECT 2 22 22 26 38
70
+ CONECT 3 4 27 39 40
71
+ CONECT 4 5 5 9
72
+ CONECT 5 6 41
73
+ CONECT 6 7 7 42
74
+ CONECT 7 8 43
75
+ CONECT 8 9 9 44
76
+ CONECT 9 28
77
+ CONECT 10 19 28 45 46
78
+ CONECT 11 13 13 17 33
79
+ CONECT 12 20 27 47 48
80
+ CONECT 13 14 49
81
+ CONECT 14 15 15 50
82
+ CONECT 15 16 31
83
+ CONECT 16 17 17 51
84
+ CONECT 17 52
85
+ CONECT 18 31 53 54 55
86
+ CONECT 19 29 56 57
87
+ CONECT 20 21 58 59
88
+ CONECT 21 22 60 61
89
+ CONECT 22 23
90
+ CONECT 23 24 24 62
91
+ CONECT 24 25 63
92
+ CONECT 25 26 26 34
93
+ CONECT 26 64
94
+ CONECT 27 65
95
+ CONECT 28 33
96
+ CONECT 29 66
97
+ CONECT 30 33 33
98
+ CONECT 32 33 33
99
+ END
6md6/6md6_ligand.mol2 ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:14:46 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6md6_ligand
7
+ 48 49 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O12 24.9210 34.2420 33.6190 O.3 1 JSV -0.3857
14
+ 2 C12 25.4540 32.8600 33.5930 C.3 1 JSV 0.1189
15
+ 3 C13 24.3390 31.8190 33.2250 C.3 1 JSV 0.1126
16
+ 4 O13 24.0530 32.1130 31.8400 O.3 1 JSV -0.3865
17
+ 5 C14 24.7160 30.3180 33.4390 C.3 1 JSV 0.1118
18
+ 6 O14 23.6380 29.2880 33.3990 O.3 1 JSV -0.3865
19
+ 7 C15 25.3850 30.1680 34.8390 C.3 1 JSV 0.1115
20
+ 8 C16 25.8110 28.7500 35.1160 C.3 1 JSV 0.0730
21
+ 9 O16 26.3050 28.6830 36.5050 O.3 1 JSV -0.3924
22
+ 10 O15 26.4790 31.1070 34.9300 O.3 1 JSV -0.3553
23
+ 11 C11 26.0420 32.4740 34.9450 C.3 1 JSV 0.1335
24
+ 12 S22 27.4780 33.5510 35.2640 S.3 1 JSV -0.1160
25
+ 13 C22 28.4480 33.5630 33.7620 C.3 1 JSV 0.0869
26
+ 14 C21 28.4160 34.9180 32.9750 C.3 1 JSV 0.1735
27
+ 15 O21 27.1410 35.3090 32.4320 O.3 1 JSV -0.3533
28
+ 16 C27 27.0780 36.5940 31.7950 C.3 1 JSV 0.0395
29
+ 17 O25 29.4350 34.9320 31.9270 O.3 1 JSV -0.3420
30
+ 18 C23 29.9200 33.2990 34.1750 C.3 1 JSV 0.1000
31
+ 19 O23 30.0980 32.0840 34.9430 O.3 1 JSV -0.3879
32
+ 20 C24 30.9380 33.3830 33.0120 C.3 1 JSV 0.1105
33
+ 21 O24 32.2750 33.0870 33.4640 O.3 1 JSV -0.3865
34
+ 22 C25 30.8350 34.7670 32.3260 C.3 1 JSV 0.1129
35
+ 23 C26 31.8850 34.9370 31.1650 C.3 1 JSV 0.0730
36
+ 24 O26 31.4370 35.8760 30.1740 O.3 1 JSV -0.3924
37
+ 25 H1 25.6194 34.8454 33.8443 H 1 JSV 0.2100
38
+ 26 H2 26.2479 32.8117 32.8331 H 1 JSV 0.0655
39
+ 27 H3 23.4478 32.0210 33.8374 H 1 JSV 0.0647
40
+ 28 H4 24.8420 31.9980 31.3236 H 1 JSV 0.2100
41
+ 29 H5 25.4441 30.0598 32.6559 H 1 JSV 0.0647
42
+ 30 H6 24.0168 28.4290 33.5443 H 1 JSV 0.2100
43
+ 31 H7 24.6414 30.4398 35.6026 H 1 JSV 0.0646
44
+ 32 H8 26.6122 28.4588 34.4209 H 1 JSV 0.0584
45
+ 33 H9 24.9536 28.0721 34.9921 H 1 JSV 0.0584
46
+ 34 H10 26.5792 27.7946 36.6999 H 1 JSV 0.2095
47
+ 35 H11 25.2858 32.6106 35.7320 H 1 JSV 0.0740
48
+ 36 H12 28.0879 32.7616 33.1001 H 1 JSV 0.0489
49
+ 37 H13 28.6884 35.6966 33.7027 H 1 JSV 0.0922
50
+ 38 H14 26.0569 36.7706 31.4260 H 1 JSV 0.0525
51
+ 39 H15 27.7826 36.6197 30.9507 H 1 JSV 0.0525
52
+ 40 H16 27.3461 37.3763 32.5203 H 1 JSV 0.0525
53
+ 41 H17 30.1798 34.1234 34.8553 H 1 JSV 0.0633
54
+ 42 H18 31.0164 31.9814 35.1630 H 1 JSV 0.2099
55
+ 43 H19 30.6662 32.6200 32.2677 H 1 JSV 0.0646
56
+ 44 H20 32.2989 32.2084 33.8246 H 1 JSV 0.2100
57
+ 45 H21 31.0639 35.5410 33.0733 H 1 JSV 0.0647
58
+ 46 H22 32.0451 33.9608 30.6839 H 1 JSV 0.0584
59
+ 47 H23 32.8333 35.2953 31.5921 H 1 JSV 0.0584
60
+ 48 H24 30.6206 35.5707 29.7963 H 1 JSV 0.2095
61
+ @<TRIPOS>BOND
62
+ 1 1 2 1
63
+ 2 2 3 1
64
+ 3 2 11 1
65
+ 4 3 4 1
66
+ 5 3 5 1
67
+ 6 5 6 1
68
+ 7 5 7 1
69
+ 8 7 8 1
70
+ 9 7 10 1
71
+ 10 8 9 1
72
+ 11 10 11 1
73
+ 12 11 12 1
74
+ 13 12 13 1
75
+ 14 13 14 1
76
+ 15 13 18 1
77
+ 16 14 15 1
78
+ 17 14 17 1
79
+ 18 15 16 1
80
+ 19 17 22 1
81
+ 20 18 19 1
82
+ 21 18 20 1
83
+ 22 20 21 1
84
+ 23 20 22 1
85
+ 24 22 23 1
86
+ 25 23 24 1
87
+ 26 1 25 1
88
+ 27 2 26 1
89
+ 28 3 27 1
90
+ 29 4 28 1
91
+ 30 5 29 1
92
+ 31 6 30 1
93
+ 32 7 31 1
94
+ 33 8 32 1
95
+ 34 8 33 1
96
+ 35 9 34 1
97
+ 36 11 35 1
98
+ 37 13 36 1
99
+ 38 14 37 1
100
+ 39 16 38 1
101
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102
+ 41 16 40 1
103
+ 42 18 41 1
104
+ 43 19 42 1
105
+ 44 20 43 1
106
+ 45 21 44 1
107
+ 46 22 45 1
108
+ 47 23 46 1
109
+ 48 23 47 1
110
+ 49 24 48 1
111
+ @<TRIPOS>SUBSTRUCTURE
112
+ 1 JSV 1
113
+
6md6/6md6_ligand.sdf ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6md6_ligand
2
+ -I-interpret-
3
+
4
+ 48 49 0 0 0 0 0 0 0 0999 V2000
5
+ 24.9210 34.2420 33.6190 O 0 0 0 0 0
6
+ 25.4540 32.8600 33.5930 C 0 0 0 0 0
7
+ 24.3390 31.8190 33.2250 C 0 0 0 0 0
8
+ 24.0530 32.1130 31.8400 O 0 0 0 0 0
9
+ 24.7160 30.3180 33.4390 C 0 0 0 0 0
10
+ 23.6380 29.2880 33.3990 O 0 0 0 0 0
11
+ 25.3850 30.1680 34.8390 C 0 0 0 0 0
12
+ 25.8110 28.7500 35.1160 C 0 0 0 0 0
13
+ 26.3050 28.6830 36.5050 O 0 0 0 0 0
14
+ 26.4790 31.1070 34.9300 O 0 0 0 0 0
15
+ 26.0420 32.4740 34.9450 C 0 0 0 0 0
16
+ 27.4780 33.5510 35.2640 S 0 0 0 0 0
17
+ 28.4480 33.5630 33.7620 C 0 0 0 0 0
18
+ 28.4160 34.9180 32.9750 C 0 0 0 0 0
19
+ 27.1410 35.3090 32.4320 O 0 0 0 0 0
20
+ 27.0780 36.5940 31.7950 C 0 0 0 0 0
21
+ 29.4350 34.9320 31.9270 O 0 0 0 0 0
22
+ 29.9200 33.2990 34.1750 C 0 0 0 0 0
23
+ 30.0980 32.0840 34.9430 O 0 0 0 0 0
24
+ 30.9380 33.3830 33.0120 C 0 0 0 0 0
25
+ 32.2750 33.0870 33.4640 O 0 0 0 0 0
26
+ 30.8350 34.7670 32.3260 C 0 0 0 0 0
27
+ 31.8850 34.9370 31.1650 C 0 0 0 0 0
28
+ 31.4370 35.8760 30.1740 O 0 0 0 0 0
29
+ 24.5574 34.4598 32.7576 H 0 0 0 0 0
30
+ 26.2328 32.8416 32.8306 H 0 0 0 0 0
31
+ 23.4833 31.9255 33.8917 H 0 0 0 0 0
32
+ 23.8266 33.0417 31.7513 H 0 0 0 0 0
33
+ 25.3463 30.1130 32.5737 H 0 0 0 0 0
34
+ 23.1861 29.3320 32.5532 H 0 0 0 0 0
35
+ 24.6564 30.4007 35.6156 H 0 0 0 0 0
36
+ 26.5974 28.4516 34.4227 H 0 0 0 0 0
37
+ 24.9680 28.0718 34.9838 H 0 0 0 0 0
38
+ 26.5821 27.7852 36.7019 H 0 0 0 0 0
39
+ 25.2844 32.5903 35.7200 H 0 0 0 0 0
40
+ 28.0246 32.8084 33.0991 H 0 0 0 0 0
41
+ 28.6319 35.6680 33.7359 H 0 0 0 0 0
42
+ 27.3439 37.3683 32.5146 H 0 0 0 0 0
43
+ 27.7766 36.6181 30.9586 H 0 0 0 0 0
44
+ 26.0658 36.7678 31.4298 H 0 0 0 0 0
45
+ 30.1486 34.1340 34.8372 H 0 0 0 0 0
46
+ 31.0261 31.9804 35.1653 H 0 0 0 0 0
47
+ 30.6952 32.6240 32.2683 H 0 0 0 0 0
48
+ 32.8826 33.1467 32.7232 H 0 0 0 0 0
49
+ 31.1019 35.5757 33.0064 H 0 0 0 0 0
50
+ 32.0224 33.9692 30.6827 H 0 0 0 0 0
51
+ 32.8143 35.3102 31.5953 H 0 0 0 0 0
52
+ 32.1007 35.9531 29.4847 H 0 0 0 0 0
53
+ 1 2 1 0 0 0
54
+ 2 3 1 0 0 0
55
+ 2 11 1 0 0 0
56
+ 3 4 1 0 0 0
57
+ 3 5 1 0 0 0
58
+ 5 6 1 0 0 0
59
+ 5 7 1 0 0 0
60
+ 7 8 1 0 0 0
61
+ 7 10 1 0 0 0
62
+ 8 9 1 0 0 0
63
+ 10 11 1 0 0 0
64
+ 11 12 1 0 0 0
65
+ 12 13 1 0 0 0
66
+ 13 14 1 0 0 0
67
+ 13 18 1 0 0 0
68
+ 14 15 1 0 0 0
69
+ 14 17 1 0 0 0
70
+ 15 16 1 0 0 0
71
+ 17 22 1 0 0 0
72
+ 18 19 1 0 0 0
73
+ 18 20 1 0 0 0
74
+ 20 21 1 0 0 0
75
+ 20 22 1 0 0 0
76
+ 22 23 1 0 0 0
77
+ 23 24 1 0 0 0
78
+ 1 25 1 0 0 0
79
+ 2 26 1 0 0 0
80
+ 3 27 1 0 0 0
81
+ 4 28 1 0 0 0
82
+ 5 29 1 0 0 0
83
+ 6 30 1 0 0 0
84
+ 7 31 1 0 0 0
85
+ 8 32 1 0 0 0
86
+ 8 33 1 0 0 0
87
+ 9 34 1 0 0 0
88
+ 11 35 1 0 0 0
89
+ 13 36 1 0 0 0
90
+ 14 37 1 0 0 0
91
+ 16 38 1 0 0 0
92
+ 16 39 1 0 0 0
93
+ 16 40 1 0 0 0
94
+ 18 41 1 0 0 0
95
+ 19 42 1 0 0 0
96
+ 20 43 1 0 0 0
97
+ 21 44 1 0 0 0
98
+ 22 45 1 0 0 0
99
+ 23 46 1 0 0 0
100
+ 23 47 1 0 0 0
101
+ 24 48 1 0 0 0
102
+ M END
103
+ $$$$
6md6/6md6_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6md6/6md6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6md6/6md6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6md6/6md6_rdkit_ligand.pdb ADDED
@@ -0,0 +1,74 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6md6_ligand
2
+ HETATM 1 O1 UNL 1 -0.596 -1.853 -1.445 1.00 0.00 O
3
+ HETATM 2 C1 UNL 1 -1.566 -1.054 -0.863 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 -2.920 -1.643 -1.214 1.00 0.00 C
5
+ HETATM 4 O2 UNL 1 -2.973 -2.901 -0.600 1.00 0.00 O
6
+ HETATM 5 C3 UNL 1 -3.952 -0.754 -0.563 1.00 0.00 C
7
+ HETATM 6 O3 UNL 1 -5.232 -1.185 -0.905 1.00 0.00 O
8
+ HETATM 7 C4 UNL 1 -3.723 0.703 -0.857 1.00 0.00 C
9
+ HETATM 8 C5 UNL 1 -3.744 1.518 0.419 1.00 0.00 C
10
+ HETATM 9 O4 UNL 1 -4.868 1.204 1.181 1.00 0.00 O
11
+ HETATM 10 O5 UNL 1 -2.649 0.954 -1.656 1.00 0.00 O
12
+ HETATM 11 C6 UNL 1 -1.447 0.383 -1.269 1.00 0.00 C
13
+ HETATM 12 S1 UNL 1 -0.570 1.287 -0.042 1.00 0.00 S
14
+ HETATM 13 C7 UNL 1 1.111 1.009 0.266 1.00 0.00 C
15
+ HETATM 14 C8 UNL 1 1.499 -0.260 0.946 1.00 0.00 C
16
+ HETATM 15 O6 UNL 1 0.672 -0.672 1.978 1.00 0.00 O
17
+ HETATM 16 C9 UNL 1 0.544 -2.054 1.991 1.00 0.00 C
18
+ HETATM 17 O7 UNL 1 2.753 0.058 1.571 1.00 0.00 O
19
+ HETATM 18 C10 UNL 1 2.015 1.075 -0.970 1.00 0.00 C
20
+ HETATM 19 O8 UNL 1 1.710 2.215 -1.702 1.00 0.00 O
21
+ HETATM 20 C11 UNL 1 3.405 1.251 -0.423 1.00 0.00 C
22
+ HETATM 21 O9 UNL 1 4.389 1.200 -1.390 1.00 0.00 O
23
+ HETATM 22 C12 UNL 1 3.745 0.277 0.667 1.00 0.00 C
24
+ HETATM 23 C13 UNL 1 4.913 0.891 1.450 1.00 0.00 C
25
+ HETATM 24 O10 UNL 1 5.993 1.165 0.639 1.00 0.00 O
26
+ HETATM 25 H1 UNL 1 -0.863 -2.807 -1.454 1.00 0.00 H
27
+ HETATM 26 H2 UNL 1 -1.511 -1.082 0.239 1.00 0.00 H
28
+ HETATM 27 H3 UNL 1 -3.069 -1.798 -2.285 1.00 0.00 H
29
+ HETATM 28 H4 UNL 1 -2.853 -2.830 0.399 1.00 0.00 H
30
+ HETATM 29 H5 UNL 1 -3.856 -0.894 0.543 1.00 0.00 H
31
+ HETATM 30 H6 UNL 1 -5.428 -0.764 -1.797 1.00 0.00 H
32
+ HETATM 31 H7 UNL 1 -4.635 1.044 -1.430 1.00 0.00 H
33
+ HETATM 32 H8 UNL 1 -3.832 2.611 0.193 1.00 0.00 H
34
+ HETATM 33 H9 UNL 1 -2.871 1.384 1.050 1.00 0.00 H
35
+ HETATM 34 H10 UNL 1 -4.654 0.602 1.941 1.00 0.00 H
36
+ HETATM 35 H11 UNL 1 -0.829 0.363 -2.224 1.00 0.00 H
37
+ HETATM 36 H12 UNL 1 1.499 1.879 0.892 1.00 0.00 H
38
+ HETATM 37 H13 UNL 1 1.780 -1.103 0.294 1.00 0.00 H
39
+ HETATM 38 H14 UNL 1 -0.127 -2.405 2.804 1.00 0.00 H
40
+ HETATM 39 H15 UNL 1 1.583 -2.494 2.150 1.00 0.00 H
41
+ HETATM 40 H16 UNL 1 0.201 -2.474 1.050 1.00 0.00 H
42
+ HETATM 41 H17 UNL 1 1.961 0.150 -1.570 1.00 0.00 H
43
+ HETATM 42 H18 UNL 1 1.042 2.010 -2.403 1.00 0.00 H
44
+ HETATM 43 H19 UNL 1 3.446 2.271 0.029 1.00 0.00 H
45
+ HETATM 44 H20 UNL 1 4.219 1.980 -2.005 1.00 0.00 H
46
+ HETATM 45 H21 UNL 1 4.127 -0.699 0.295 1.00 0.00 H
47
+ HETATM 46 H22 UNL 1 5.272 0.157 2.227 1.00 0.00 H
48
+ HETATM 47 H23 UNL 1 4.575 1.782 2.020 1.00 0.00 H
49
+ HETATM 48 H24 UNL 1 6.314 0.304 0.264 1.00 0.00 H
50
+ CONECT 1 2 25
51
+ CONECT 2 3 11 26
52
+ CONECT 3 4 5 27
53
+ CONECT 4 28
54
+ CONECT 5 6 7 29
55
+ CONECT 6 30
56
+ CONECT 7 8 10 31
57
+ CONECT 8 9 32 33
58
+ CONECT 9 34
59
+ CONECT 10 11
60
+ CONECT 11 12 35
61
+ CONECT 12 13
62
+ CONECT 13 14 18 36
63
+ CONECT 14 15 17 37
64
+ CONECT 15 16
65
+ CONECT 16 38 39 40
66
+ CONECT 17 22
67
+ CONECT 18 19 20 41
68
+ CONECT 19 42
69
+ CONECT 20 21 22 43
70
+ CONECT 21 44
71
+ CONECT 22 23 45
72
+ CONECT 23 24 46 47
73
+ CONECT 24 48
74
+ END
6mhb/6mhb_ligand.mol2 ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:10:17 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6mhb_ligand
7
+ 28 29 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -5.8750 6.4560 -2.9920 C.3 1 JR7 0.0425
14
+ 2 C3 -2.5980 8.1510 -2.0790 C.2 1 JR7 0.2076
15
+ 3 C4 -0.4390 8.7540 -1.7780 C.2 1 JR7 0.0006
16
+ 4 C11 -0.8600 8.8640 -0.4900 C.2 1 JR7 0.0071
17
+ 5 O -5.0860 7.1100 -0.8590 O.2 1 JR7 -0.3800
18
+ 6 C2 -4.8900 7.0770 -2.0520 C.2 1 JR7 0.2148
19
+ 7 C -6.1860 5.0050 -2.5620 C.3 1 JR7 -0.0475
20
+ 8 N -3.7170 7.5700 -2.6870 N.am 1 JR7 -0.1938
21
+ 9 S -2.5230 8.4510 -0.3260 S.3 1 JR7 0.0187
22
+ 10 N1 -1.4510 8.3600 -2.7030 N.2 1 JR7 -0.3155
23
+ 11 C5 0.8910 9.0650 -2.3300 C.ar 1 JR7 -0.0264
24
+ 12 C10 1.8600 9.7590 -1.5850 C.ar 1 JR7 -0.0582
25
+ 13 C9 3.1300 9.9730 -2.1240 C.ar 1 JR7 -0.0507
26
+ 14 C8 3.4240 9.4840 -3.4140 C.ar 1 JR7 0.0373
27
+ 15 CL 4.9760 9.7500 -4.0990 Cl 1 JR7 -0.0731
28
+ 16 C7 2.5030 8.7990 -4.1690 C.ar 1 JR7 -0.0507
29
+ 17 C6 1.2380 8.5770 -3.6300 C.ar 1 JR7 -0.0582
30
+ 18 H1 -5.4534 6.4508 -4.0080 H 1 JR7 0.0507
31
+ 19 H2 -6.8047 7.0439 -2.9838 H 1 JR7 0.0507
32
+ 20 H3 -0.2231 9.1753 0.3367 H 1 JR7 0.0647
33
+ 21 H4 -6.9104 4.5626 -3.2616 H 1 JR7 0.0254
34
+ 22 H5 -6.6102 5.0062 -1.5471 H 1 JR7 0.0254
35
+ 23 H6 -5.2589 4.4131 -2.5712 H 1 JR7 0.0254
36
+ 24 H7 -3.6882 7.4926 -3.6836 H 1 JR7 0.2412
37
+ 25 H8 1.6217 10.1274 -0.5938 H 1 JR7 0.0595
38
+ 26 H9 3.8823 10.5094 -1.5570 H 1 JR7 0.0615
39
+ 27 H10 2.7548 8.4399 -5.1603 H 1 JR7 0.0615
40
+ 28 H11 0.5035 8.0250 -4.2051 H 1 JR7 0.0595
41
+ @<TRIPOS>BOND
42
+ 1 6 1 1
43
+ 2 1 7 1
44
+ 3 8 2 1
45
+ 4 2 9 1
46
+ 5 2 10 2
47
+ 6 3 4 2
48
+ 7 10 3 1
49
+ 8 3 11 1
50
+ 9 9 4 1
51
+ 10 6 5 2
52
+ 11 6 8 am
53
+ 12 11 12 ar
54
+ 13 11 17 ar
55
+ 14 12 13 ar
56
+ 15 13 14 ar
57
+ 16 14 15 1
58
+ 17 14 16 ar
59
+ 18 16 17 ar
60
+ 19 1 18 1
61
+ 20 1 19 1
62
+ 21 4 20 1
63
+ 22 7 21 1
64
+ 23 7 22 1
65
+ 24 7 23 1
66
+ 25 8 24 1
67
+ 26 12 25 1
68
+ 27 13 26 1
69
+ 28 16 27 1
70
+ 29 17 28 1
71
+ @<TRIPOS>SUBSTRUCTURE
72
+ 1 JR7 1
73
+
6mhb/6mhb_ligand.sdf ADDED
@@ -0,0 +1,63 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6mhb_ligand
2
+ -I-interpret-
3
+
4
+ 28 29 0 0 0 0 0 0 0 0999 V2000
5
+ -5.8750 6.4560 -2.9920 C 0 0 0 0 0
6
+ -2.5980 8.1510 -2.0790 C 0 0 0 0 0
7
+ -0.4390 8.7540 -1.7780 C 0 0 0 0 0
8
+ -0.8600 8.8640 -0.4900 C 0 0 0 0 0
9
+ -5.0860 7.1100 -0.8590 O 0 0 0 0 0
10
+ -4.8900 7.0770 -2.0520 C 0 0 0 0 0
11
+ -6.1860 5.0050 -2.5620 C 0 0 0 0 0
12
+ -3.7170 7.5700 -2.6870 N 0 0 0 0 0
13
+ -2.5230 8.4510 -0.3260 S 0 0 0 0 0
14
+ -1.4510 8.3600 -2.7030 N 0 0 0 0 0
15
+ 0.8910 9.0650 -2.3300 C 0 0 0 0 0
16
+ 1.8600 9.7590 -1.5850 C 0 0 0 0 0
17
+ 3.1300 9.9730 -2.1240 C 0 0 0 0 0
18
+ 3.4240 9.4840 -3.4140 C 0 0 0 0 0
19
+ 4.9760 9.7500 -4.0990 Cl 0 0 0 0 0
20
+ 2.5030 8.7990 -4.1690 C 0 0 0 0 0
21
+ 1.2380 8.5770 -3.6300 C 0 0 0 0 0
22
+ -5.4510 6.4463 -3.9961 H 0 0 0 0 0
23
+ -6.7970 7.0371 -2.9759 H 0 0 0 0 0
24
+ -0.2226 9.1756 0.3375 H 0 0 0 0 0
25
+ -5.2666 4.4196 -2.5715 H 0 0 0 0 0
26
+ -6.6062 5.0076 -1.5562 H 0 0 0 0 0
27
+ -6.9039 4.5677 -3.2559 H 0 0 0 0 0
28
+ -3.6876 7.4911 -3.7035 H 0 0 0 0 0
29
+ 1.6204 10.1294 -0.5883 H 0 0 0 0 0
30
+ 3.8864 10.5123 -1.5539 H 0 0 0 0 0
31
+ 2.7561 8.4379 -5.1658 H 0 0 0 0 0
32
+ 0.4994 8.0219 -4.2083 H 0 0 0 0 0
33
+ 6 1 1 0 0 0
34
+ 1 7 1 0 0 0
35
+ 8 2 1 0 0 0
36
+ 2 9 4 0 0 0
37
+ 2 10 4 0 0 0
38
+ 3 4 4 0 0 0
39
+ 10 3 4 0 0 0
40
+ 3 11 1 0 0 0
41
+ 9 4 4 0 0 0
42
+ 6 5 2 0 0 0
43
+ 6 8 1 0 0 0
44
+ 11 12 4 0 0 0
45
+ 11 17 4 0 0 0
46
+ 12 13 4 0 0 0
47
+ 13 14 4 0 0 0
48
+ 14 15 1 0 0 0
49
+ 14 16 4 0 0 0
50
+ 16 17 4 0 0 0
51
+ 1 18 1 0 0 0
52
+ 1 19 1 0 0 0
53
+ 4 20 1 0 0 0
54
+ 7 21 1 0 0 0
55
+ 7 22 1 0 0 0
56
+ 7 23 1 0 0 0
57
+ 8 24 1 0 0 0
58
+ 12 25 1 0 0 0
59
+ 13 26 1 0 0 0
60
+ 16 27 1 0 0 0
61
+ 17 28 1 0 0 0
62
+ M END
63
+ $$$$
6mhb/6mhb_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6mhb/6mhb_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6mhb/6mhb_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6mhb/6mhb_rdkit_ligand.pdb ADDED
@@ -0,0 +1,44 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6mhb_ligand
2
+ HETATM 1 C1 UNL 1 -4.422 -1.138 0.521 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.120 -0.051 -1.116 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 1.070 0.516 -0.984 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 0.790 1.519 -1.882 1.00 0.00 C
6
+ HETATM 5 O1 UNL 1 -2.861 0.592 0.905 1.00 0.00 O
7
+ HETATM 6 C5 UNL 1 -3.174 -0.401 0.213 1.00 0.00 C
8
+ HETATM 7 C6 UNL 1 -5.108 -0.501 1.682 1.00 0.00 C
9
+ HETATM 8 N1 UNL 1 -2.314 -0.780 -0.844 1.00 0.00 N
10
+ HETATM 9 S1 UNL 1 -0.884 1.287 -2.148 1.00 0.00 S
11
+ HETATM 10 N2 UNL 1 0.087 -0.250 -0.624 1.00 0.00 N
12
+ HETATM 11 C7 UNL 1 2.442 0.326 -0.454 1.00 0.00 C
13
+ HETATM 12 C8 UNL 1 3.468 1.146 -0.846 1.00 0.00 C
14
+ HETATM 13 C9 UNL 1 4.764 0.971 -0.349 1.00 0.00 C
15
+ HETATM 14 C10 UNL 1 5.051 -0.032 0.551 1.00 0.00 C
16
+ HETATM 15 CL1 UNL 1 6.686 -0.233 1.162 1.00 0.00 CL
17
+ HETATM 16 C11 UNL 1 4.019 -0.855 0.944 1.00 0.00 C
18
+ HETATM 17 C12 UNL 1 2.731 -0.673 0.444 1.00 0.00 C
19
+ HETATM 18 H1 UNL 1 -5.058 -1.161 -0.391 1.00 0.00 H
20
+ HETATM 19 H2 UNL 1 -4.180 -2.212 0.739 1.00 0.00 H
21
+ HETATM 20 H3 UNL 1 1.482 2.269 -2.307 1.00 0.00 H
22
+ HETATM 21 H4 UNL 1 -4.398 0.077 2.330 1.00 0.00 H
23
+ HETATM 22 H5 UNL 1 -5.921 0.188 1.331 1.00 0.00 H
24
+ HETATM 23 H6 UNL 1 -5.615 -1.221 2.361 1.00 0.00 H
25
+ HETATM 24 H7 UNL 1 -2.568 -1.602 -1.420 1.00 0.00 H
26
+ HETATM 25 H8 UNL 1 3.321 1.959 -1.552 1.00 0.00 H
27
+ HETATM 26 H9 UNL 1 5.569 1.619 -0.661 1.00 0.00 H
28
+ HETATM 27 H10 UNL 1 4.231 -1.640 1.645 1.00 0.00 H
29
+ HETATM 28 H11 UNL 1 1.914 -1.318 0.750 1.00 0.00 H
30
+ CONECT 1 6 7 18 19
31
+ CONECT 2 8 9 10 10
32
+ CONECT 3 4 4 10 11
33
+ CONECT 4 9 20
34
+ CONECT 5 6 6
35
+ CONECT 6 8
36
+ CONECT 7 21 22 23
37
+ CONECT 8 24
38
+ CONECT 11 12 12 17
39
+ CONECT 12 13 25
40
+ CONECT 13 14 14 26
41
+ CONECT 14 15 16
42
+ CONECT 16 17 17 27
43
+ CONECT 17 28
44
+ END
6mhc/6mhc_ligand.mol2 ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:38 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6mhc_ligand
7
+ 28 29 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 24.4350 6.6500 11.2010 N.2 1 JRM -0.3155
14
+ 2 C2 26.5800 1.3410 9.5700 C.3 1 JRM -0.0475
15
+ 3 C12 22.2370 10.2570 10.7850 C.ar 1 JRM -0.0646
16
+ 4 C15 23.6220 9.7490 13.1250 C.ar 1 JRM -0.0587
17
+ 5 N 24.9000 4.4210 10.7320 N.am 1 JRM -0.1938
18
+ 6 C 25.9560 3.5380 10.5850 C.2 1 JRM 0.2148
19
+ 7 C1 25.9750 2.7010 9.3290 C.3 1 JRM 0.0425
20
+ 8 O 26.8160 3.4390 11.4420 O.2 1 JRM -0.3800
21
+ 9 C8 24.9280 5.5040 11.5790 C.2 1 JRM 0.2076
22
+ 10 S1 25.3480 5.3670 13.2550 S.3 1 JRM 0.0186
23
+ 11 C16 24.7480 6.9630 13.4690 C.2 1 JRM 0.0070
24
+ 12 C9 24.2970 7.4900 12.2990 C.2 1 JRM 0.0004
25
+ 13 C10 23.6110 8.7830 12.1160 C.ar 1 JRM -0.0265
26
+ 14 C14 22.9350 10.9420 12.9630 C.ar 1 JRM -0.0646
27
+ 15 C13 22.2530 11.2010 11.7920 C.ar 1 JRM -0.0647
28
+ 16 C11 22.9060 9.0540 10.9410 C.ar 1 JRM -0.0587
29
+ 17 H1 26.5743 0.7658 8.6324 H 1 JRM 0.0254
30
+ 18 H2 25.9915 0.8075 10.3310 H 1 JRM 0.0254
31
+ 19 H3 27.6155 1.4575 9.9224 H 1 JRM 0.0254
32
+ 20 H4 21.6976 10.4583 9.8665 H 1 JRM 0.0609
33
+ 21 H5 24.1716 9.5644 14.0410 H 1 JRM 0.0595
34
+ 22 H6 24.0724 4.2628 10.1934 H 1 JRM 0.2412
35
+ 23 H7 24.9428 2.5729 8.9712 H 1 JRM 0.0507
36
+ 24 H8 26.5667 3.2229 8.5626 H 1 JRM 0.0507
37
+ 25 H9 24.7310 7.4875 14.4232 H 1 JRM 0.0646
38
+ 26 H10 22.9336 11.6757 13.7610 H 1 JRM 0.0609
39
+ 27 H11 21.7315 12.1426 11.6632 H 1 JRM 0.0592
40
+ 28 H12 22.8822 8.3178 10.1457 H 1 JRM 0.0595
41
+ @<TRIPOS>BOND
42
+ 1 1 9 2
43
+ 2 12 1 1
44
+ 3 7 2 1
45
+ 4 3 15 ar
46
+ 5 16 3 ar
47
+ 6 13 4 ar
48
+ 7 4 14 ar
49
+ 8 5 6 am
50
+ 9 9 5 1
51
+ 10 6 7 1
52
+ 11 6 8 2
53
+ 12 10 9 1
54
+ 13 11 10 1
55
+ 14 12 11 2
56
+ 15 13 12 1
57
+ 16 13 16 ar
58
+ 17 14 15 ar
59
+ 18 2 17 1
60
+ 19 2 18 1
61
+ 20 2 19 1
62
+ 21 3 20 1
63
+ 22 4 21 1
64
+ 23 5 22 1
65
+ 24 7 23 1
66
+ 25 7 24 1
67
+ 26 11 25 1
68
+ 27 14 26 1
69
+ 28 15 27 1
70
+ 29 16 28 1
71
+ @<TRIPOS>SUBSTRUCTURE
72
+ 1 JRM 1
73
+
6mhc/6mhc_ligand.sdf ADDED
@@ -0,0 +1,63 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6mhc_ligand
2
+ -I-interpret-
3
+
4
+ 28 29 0 0 0 0 0 0 0 0999 V2000
5
+ 24.4350 6.6500 11.2010 N 0 0 0 0 0
6
+ 26.5800 1.3410 9.5700 C 0 0 0 0 0
7
+ 22.2370 10.2570 10.7850 C 0 0 0 0 0
8
+ 23.6220 9.7490 13.1250 C 0 0 0 0 0
9
+ 24.9000 4.4210 10.7320 N 0 0 0 0 0
10
+ 25.9560 3.5380 10.5850 C 0 0 0 0 0
11
+ 25.9750 2.7010 9.3290 C 0 0 0 0 0
12
+ 26.8160 3.4390 11.4420 O 0 0 0 0 0
13
+ 24.9280 5.5040 11.5790 C 0 0 0 0 0
14
+ 25.3480 5.3670 13.2550 S 0 0 0 0 0
15
+ 24.7480 6.9630 13.4690 C 0 0 0 0 0
16
+ 24.2970 7.4900 12.2990 C 0 0 0 0 0
17
+ 23.6110 8.7830 12.1160 C 0 0 0 0 0
18
+ 22.9350 10.9420 12.9630 C 0 0 0 0 0
19
+ 22.2530 11.2010 11.7920 C 0 0 0 0 0
20
+ 22.9060 9.0540 10.9410 C 0 0 0 0 0
21
+ 27.6059 1.4578 9.9191 H 0 0 0 0 0
22
+ 25.9961 0.8135 10.3242 H 0 0 0 0 0
23
+ 26.5738 0.7721 8.6403 H 0 0 0 0 0
24
+ 21.6947 10.4594 9.8614 H 0 0 0 0 0
25
+ 24.1746 9.5634 14.0460 H 0 0 0 0 0
26
+ 24.0559 4.2597 10.1826 H 0 0 0 0 0
27
+ 24.9470 2.5636 8.9938 H 0 0 0 0 0
28
+ 26.5794 3.2171 8.5830 H 0 0 0 0 0
29
+ 24.7310 7.4880 14.4241 H 0 0 0 0 0
30
+ 22.9336 11.6797 13.7654 H 0 0 0 0 0
31
+ 21.7286 12.1478 11.6625 H 0 0 0 0 0
32
+ 22.8821 8.3138 10.1413 H 0 0 0 0 0
33
+ 1 9 4 0 0 0
34
+ 12 1 4 0 0 0
35
+ 7 2 1 0 0 0
36
+ 3 15 4 0 0 0
37
+ 16 3 4 0 0 0
38
+ 13 4 4 0 0 0
39
+ 4 14 4 0 0 0
40
+ 5 6 1 0 0 0
41
+ 9 5 1 0 0 0
42
+ 6 7 1 0 0 0
43
+ 6 8 2 0 0 0
44
+ 10 9 4 0 0 0
45
+ 11 10 4 0 0 0
46
+ 12 11 4 0 0 0
47
+ 13 12 1 0 0 0
48
+ 13 16 4 0 0 0
49
+ 14 15 4 0 0 0
50
+ 2 17 1 0 0 0
51
+ 2 18 1 0 0 0
52
+ 2 19 1 0 0 0
53
+ 3 20 1 0 0 0
54
+ 4 21 1 0 0 0
55
+ 5 22 1 0 0 0
56
+ 7 23 1 0 0 0
57
+ 7 24 1 0 0 0
58
+ 11 25 1 0 0 0
59
+ 14 26 1 0 0 0
60
+ 15 27 1 0 0 0
61
+ 16 28 1 0 0 0
62
+ M END
63
+ $$$$
6mhc/6mhc_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6mhc/6mhc_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6mhc/6mhc_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6mhc/6mhc_rdkit_ligand.pdb ADDED
@@ -0,0 +1,45 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6mhc_ligand
2
+ HETATM 1 N1 UNL 1 -0.124 -0.624 -0.026 1.00 0.00 N
3
+ HETATM 2 C1 UNL 1 5.225 1.482 -0.067 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 -4.879 -0.099 0.539 1.00 0.00 C
5
+ HETATM 4 C3 UNL 1 -2.629 0.467 -0.923 1.00 0.00 C
6
+ HETATM 5 N2 UNL 1 2.297 -0.940 -0.243 1.00 0.00 N
7
+ HETATM 6 C4 UNL 1 3.144 0.146 0.115 1.00 0.00 C
8
+ HETATM 7 C5 UNL 1 4.461 0.282 -0.566 1.00 0.00 C
9
+ HETATM 8 O1 UNL 1 2.780 0.972 0.992 1.00 0.00 O
10
+ HETATM 9 C6 UNL 1 1.025 -1.119 0.377 1.00 0.00 C
11
+ HETATM 10 S1 UNL 1 0.585 -1.987 1.773 1.00 0.00 S
12
+ HETATM 11 C7 UNL 1 -1.111 -1.650 1.756 1.00 0.00 C
13
+ HETATM 12 C8 UNL 1 -1.215 -0.868 0.637 1.00 0.00 C
14
+ HETATM 13 C9 UNL 1 -2.534 -0.322 0.208 1.00 0.00 C
15
+ HETATM 14 C10 UNL 1 -3.850 0.949 -1.287 1.00 0.00 C
16
+ HETATM 15 C11 UNL 1 -5.015 0.692 -0.583 1.00 0.00 C
17
+ HETATM 16 C12 UNL 1 -3.667 -0.602 0.936 1.00 0.00 C
18
+ HETATM 17 H1 UNL 1 5.623 2.039 -0.957 1.00 0.00 H
19
+ HETATM 18 H2 UNL 1 6.111 1.198 0.546 1.00 0.00 H
20
+ HETATM 19 H3 UNL 1 4.527 2.113 0.529 1.00 0.00 H
21
+ HETATM 20 H4 UNL 1 -5.762 -0.325 1.118 1.00 0.00 H
22
+ HETATM 21 H5 UNL 1 -1.721 0.667 -1.471 1.00 0.00 H
23
+ HETATM 22 H6 UNL 1 2.632 -1.594 -0.964 1.00 0.00 H
24
+ HETATM 23 H7 UNL 1 5.113 -0.616 -0.356 1.00 0.00 H
25
+ HETATM 24 H8 UNL 1 4.349 0.286 -1.683 1.00 0.00 H
26
+ HETATM 25 H9 UNL 1 -1.878 -1.991 2.471 1.00 0.00 H
27
+ HETATM 26 H10 UNL 1 -3.911 1.571 -2.182 1.00 0.00 H
28
+ HETATM 27 H11 UNL 1 -5.960 1.100 -0.916 1.00 0.00 H
29
+ HETATM 28 H12 UNL 1 -3.615 -1.226 1.836 1.00 0.00 H
30
+ CONECT 1 9 9 12
31
+ CONECT 2 7 17 18 19
32
+ CONECT 3 15 15 16 20
33
+ CONECT 4 13 14 14 21
34
+ CONECT 5 6 9 22
35
+ CONECT 6 7 8 8
36
+ CONECT 7 23 24
37
+ CONECT 9 10
38
+ CONECT 10 11
39
+ CONECT 11 12 12 25
40
+ CONECT 12 13
41
+ CONECT 13 16 16
42
+ CONECT 14 15 26
43
+ CONECT 15 27
44
+ CONECT 16 28
45
+ END
6mhd/6mhd_ligand.mol2 ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:10:17 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6mhd_ligand
7
+ 40 42 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O 28.4620 3.9520 10.3630 O.2 1 JRD -0.3797
14
+ 2 C 27.5920 4.1130 9.5200 C.2 1 JRD 0.2196
15
+ 3 C1 27.4020 3.1260 8.3880 C.3 1 JRD 0.0428
16
+ 4 C2 28.1600 1.8350 8.6120 C.3 1 JRD -0.0475
17
+ 5 N 26.7720 5.2590 9.5740 N.am 1 JRD -0.1627
18
+ 6 C5 26.4240 5.9000 8.3050 C.3 1 JRD 0.1369
19
+ 7 C6 24.9820 6.2530 8.2010 C.2 1 JRD 0.1611
20
+ 8 O1 24.6030 7.5380 8.3540 O.3 1 JRD -0.1782
21
+ 9 N1 23.1860 7.5960 8.2850 N.2 1 JRD -0.1736
22
+ 10 C8 22.7800 6.3220 8.0840 C.2 1 JRD 0.0082
23
+ 11 C9 21.3310 5.9530 7.9980 C.3 1 JRD -0.0293
24
+ 12 C7 23.9030 5.4810 8.0190 C.2 1 JRD -0.0301
25
+ 13 C10 26.5890 5.9930 10.7460 C.2 1 JRD 0.2124
26
+ 14 S1 26.9370 5.3660 12.3310 S.3 1 JRD 0.0189
27
+ 15 C18 26.1750 6.7690 12.9780 C.2 1 JRD 0.0070
28
+ 16 C11 25.7290 7.5930 11.9920 C.2 1 JRD 0.0004
29
+ 17 N2 25.9980 7.1540 10.7160 N.2 1 JRD -0.3152
30
+ 18 C12 24.9210 8.8150 12.1440 C.ar 1 JRD -0.0265
31
+ 19 C17 23.9920 8.9260 13.1760 C.ar 1 JRD -0.0587
32
+ 20 C16 23.0700 9.9590 13.1800 C.ar 1 JRD -0.0646
33
+ 21 C15 23.1160 10.9400 12.2120 C.ar 1 JRD -0.0647
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+ @<TRIPOS>BOND
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 JRD 1
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+
6mhd/6mhd_ligand.sdf ADDED
@@ -0,0 +1,88 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
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+ M END
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+ $$$$