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PDBbind

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linbc20 commited on
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755143d
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1 Parent(s): efdb5ab

Add batch 20

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  1. 1c3x/1c3x_ligand.mol2 +49 -0
  2. 1c3x/1c3x_ligand.sdf +37 -0
  3. 1c3x/1c3x_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1c3x/1c3x_protein_processed_fix.pdb +0 -0
  5. 1d6n/1d6n_ligand.mol2 +45 -0
  6. 1d6n/1d6n_ligand.sdf +35 -0
  7. 1d6n/1d6n_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1d6n/1d6n_protein_processed_fix.pdb +0 -0
  9. 1f1j/1f1j_ligand.mol2 +143 -0
  10. 1f1j/1f1j_ligand.sdf +139 -0
  11. 1f1j/1f1j_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1f1j/1f1j_protein_processed_fix.pdb +0 -0
  13. 1hkj/1hkj_ligand.mol2 +197 -0
  14. 1hkj/1hkj_ligand.sdf +189 -0
  15. 1hkj/1hkj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1hkj/1hkj_protein_processed_fix.pdb +0 -0
  17. 1lgw/1lgw_ligand.mol2 +44 -0
  18. 1lgw/1lgw_ligand.sdf +34 -0
  19. 1lgw/1lgw_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1lgw/1lgw_protein_processed_fix.pdb +0 -0
  21. 1nh0/1nh0_ligand.mol2 +206 -0
  22. 1nh0/1nh0_ligand.sdf +200 -0
  23. 1nh0/1nh0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1nh0/1nh0_protein_processed_fix.pdb +0 -0
  25. 1nzv/1nzv_ligand.mol2 +301 -0
  26. 1nzv/1nzv_ligand.sdf +301 -0
  27. 1nzv/1nzv_protein_esmfold_aligned_tr_fix.pdb +837 -0
  28. 1nzv/1nzv_protein_processed_fix.pdb +0 -0
  29. 1os0/1os0_ligand.mol2 +148 -0
  30. 1os0/1os0_ligand.sdf +142 -0
  31. 1os0/1os0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1os0/1os0_protein_processed_fix.pdb +0 -0
  33. 1ssq/1ssq_ligand.mol2 +43 -0
  34. 1ssq/1ssq_ligand.sdf +35 -0
  35. 1ssq/1ssq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1ssq/1ssq_protein_processed_fix.pdb +0 -0
  37. 1ta2/1ta2_ligand.mol2 +143 -0
  38. 1ta2/1ta2_ligand.sdf +133 -0
  39. 1ta2/1ta2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1ta2/1ta2_protein_processed_fix.pdb +0 -0
  41. 1td7/1td7_ligand.mol2 +73 -0
  42. 1td7/1td7_ligand.sdf +65 -0
  43. 1td7/1td7_protein_esmfold_aligned_tr_fix.pdb +931 -0
  44. 1td7/1td7_protein_processed_fix.pdb +0 -0
  45. 2hwo/2hwo_ligand.mol2 +94 -0
  46. 2hwo/2hwo_ligand.sdf +84 -0
  47. 2hwo/2hwo_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 2hwo/2hwo_protein_processed_fix.pdb +0 -0
  49. 2jc0/2jc0_ligand.mol2 +122 -0
  50. 2jc0/2jc0_ligand.sdf +116 -0
1c3x/1c3x_ligand.mol2 ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
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+ 1c3x_ligand
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+ 16 17 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 I 11.5710 -22.0780 0.2450 I 1 8IG 0.0078
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+ 2 O6 12.8870 -17.6580 -4.0870 O.2 1 8IG -0.4083
15
+ 3 C8 11.7540 -20.0820 -0.4660 C.2 1 8IG 0.1649
16
+ 4 N9 11.4030 -18.9810 0.2830 N.pl3 1 8IG -0.2463
17
+ 5 N2 11.5660 -14.4200 -1.0230 N.pl3 1 8IG -0.2803
18
+ 6 N1 12.2190 -16.0950 -2.5220 N.am 1 8IG -0.1832
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+ 7 C2 11.7280 -15.7480 -1.2290 C.2 1 8IG 0.2348
20
+ 8 N3 11.4390 -16.6470 -0.2180 N.2 1 8IG -0.2750
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+ 9 C4 11.6570 -17.9640 -0.5910 C.2 1 8IG 0.1139
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+ 10 C5 12.1240 -18.4460 -1.7910 C.2 1 8IG 0.0977
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+ 11 C6 12.4490 -17.4500 -2.8850 C.2 1 8IG 0.2155
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+ 12 N7 12.1700 -19.8240 -1.7120 N.2 1 8IG -0.3109
25
+ 13 H1 11.0439 -18.9367 1.2474 H 1 8IG 0.2379
26
+ 14 H2 11.2154 -14.0784 -0.1167 H 1 8IG 0.1899
27
+ 15 H3 11.7933 -13.7511 -1.7725 H 1 8IG 0.1899
28
+ 16 H4 12.4051 -15.3711 -3.1863 H 1 8IG 0.2517
29
+ @<TRIPOS>BOND
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+ 1 3 1 1
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+ 2 11 2 2
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+ 3 11 6 am
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+ 4 10 11 1
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+ 5 10 12 1
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+ 6 9 10 2
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+ 7 9 8 1
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+ 8 4 9 1
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+ 9 4 3 1
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+ 10 12 3 2
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+ 11 8 7 2
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+ 12 7 6 am
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+ 13 7 5 1
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+ 14 4 13 1
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+ 15 5 14 1
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+ 16 5 15 1
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+ 17 6 16 1
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 8IG 1
49
+
1c3x/1c3x_ligand.sdf ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1c3x_ligand
2
+ -I-interpret-
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+
4
+ 15 16 0 0 0 0 0 0 0 0999 V2000
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+ 11.5710 -22.0780 0.2450 I 0 0 0 0 0
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+ 12.8870 -17.6580 -4.0870 O 0 0 0 0 0
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+ 11.7540 -20.0820 -0.4660 C 0 0 0 0 0
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+ 11.4030 -18.9810 0.2830 N 0 0 0 0 0
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+ 11.5660 -14.4200 -1.0230 N 0 0 0 0 0
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+ 12.2190 -16.0950 -2.5220 N 0 0 0 0 0
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+ 11.7280 -15.7480 -1.2290 C 0 0 0 0 0
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+ 11.4390 -16.6470 -0.2180 N 0 0 0 0 0
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+ 11.6570 -17.9640 -0.5910 C 0 0 0 0 0
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+ 12.1240 -18.4460 -1.7910 C 0 0 0 0 0
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+ 12.4490 -17.4500 -2.8850 C 0 0 0 0 0
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+ 12.1700 -19.8240 -1.7120 N 0 0 0 0 0
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+ 11.2304 -14.0810 -0.1214 H 0 0 0 0 0
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+ 11.7795 -13.7583 -1.7694 H 0 0 0 0 0
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+ 12.4089 -15.3566 -3.1996 H 0 0 0 0 0
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+ 3 1 1 0 0 0
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+ 11 2 2 0 0 0
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+ 11 6 1 0 0 0
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+ 10 11 1 0 0 0
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+ 10 12 4 0 0 0
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+ 9 10 4 0 0 0
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+ 9 8 1 0 0 0
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+ 4 9 4 0 0 0
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+ 4 3 4 0 0 0
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+ 12 3 4 0 0 0
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+ 8 7 2 0 0 0
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+ 7 6 1 0 0 0
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+ 7 5 1 0 0 0
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+ 5 13 1 0 0 0
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+ 5 14 1 0 0 0
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+ 6 15 1 0 0 0
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+ M END
37
+ $$$$
1c3x/1c3x_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1c3x/1c3x_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1d6n/1d6n_ligand.mol2 ADDED
@@ -0,0 +1,45 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1d6n_ligand
7
+ 14 15 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
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+ 1 O6 45.7210 51.0030 3.6400 O.2 1 PPO -0.4031
14
+ 2 C6 44.9190 50.0450 3.6210 C.2 1 PPO 0.2408
15
+ 3 C5 43.8470 49.7780 4.5360 C.2 1 PPO 0.1603
16
+ 4 N7 43.4150 50.4750 5.6470 N.2 1 PPO -0.1948
17
+ 5 N8 42.4140 49.7890 6.1030 N.2 1 PPO -0.2287
18
+ 6 C9 42.1480 48.6640 5.3580 C.3 1 PPO 0.0898
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+ 7 C4 43.0690 48.6440 4.3400 C.2 1 PPO 0.0701
20
+ 8 N3 43.1770 47.6920 3.3460 N.2 1 PPO -0.2593
21
+ 9 C2 44.1880 47.9370 2.4740 C.2 1 PPO 0.1471
22
+ 10 N1 45.0210 49.0570 2.6010 N.am 1 PPO -0.1916
23
+ 11 H1 41.1287 48.7124 4.9473 H 1 PPO 0.0705
24
+ 12 H2 42.2502 47.7629 5.9806 H 1 PPO 0.0705
25
+ 13 H3 44.3568 47.2431 1.6518 H 1 PPO 0.1637
26
+ 14 H4 45.7450 49.1713 1.9207 H 1 PPO 0.2649
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+ @<TRIPOS>BOND
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+ 1 1 2 2
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+ 2 2 3 1
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+ 3 2 10 am
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+ 4 3 4 1
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+ 5 3 7 2
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+ 6 4 5 2
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+ 7 5 6 1
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+ 8 6 7 1
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+ 9 7 8 1
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+ 10 8 9 2
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+ 11 9 10 am
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+ 12 6 11 1
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+ 13 6 12 1
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+ 14 9 13 1
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+ 15 10 14 1
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 PPO 1
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+
1d6n/1d6n_ligand.sdf ADDED
@@ -0,0 +1,35 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1d6n_ligand
2
+ -I-interpret-
3
+
4
+ 14 15 0 0 0 0 0 0 0 0999 V2000
5
+ 45.7210 51.0030 3.6400 O 0 0 0 0 0
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+ 44.9190 50.0450 3.6210 C 0 0 0 0 0
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+ 43.8470 49.7780 4.5360 C 0 0 0 0 0
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+ 43.4150 50.4750 5.6470 N 0 0 0 0 0
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+ 42.4140 49.7890 6.1030 N 0 0 0 0 0
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+ 42.1480 48.6640 5.3580 C 0 0 0 0 0
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+ 43.0690 48.6440 4.3400 C 0 0 0 0 0
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+ 43.1770 47.6920 3.3460 N 0 0 0 0 0
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+ 44.1880 47.9370 2.4740 C 0 0 0 0 0
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+ 45.0210 49.0570 2.6010 N 0 0 0 0 0
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+ 41.1318 48.6877 4.9645 H 0 0 0 0 0
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+ 42.2222 47.7645 5.9692 H 0 0 0 0 0
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+ 44.3569 47.2425 1.6511 H 0 0 0 0 0
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+ 45.7594 49.1736 1.9071 H 0 0 0 0 0
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+ 1 2 2 0 0 0
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+ 2 3 1 0 0 0
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+ 2 10 1 0 0 0
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+ 3 4 1 0 0 0
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+ 3 7 2 0 0 0
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+ 4 5 2 0 0 0
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+ 5 6 1 0 0 0
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+ 6 7 1 0 0 0
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+ 7 8 1 0 0 0
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+ 8 9 2 0 0 0
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+ 9 10 1 0 0 0
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+ 6 11 1 0 0 0
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+ 6 12 1 0 0 0
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+ 9 13 1 0 0 0
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+ 10 14 1 0 0 0
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+ M END
35
+ $$$$
1d6n/1d6n_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1d6n/1d6n_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1f1j/1f1j_ligand.mol2 ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1f1j_ligand
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+ 64 63 1 0 0
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+ SMALL
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+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C 29.7510 29.8600 -0.6500 C.2 1 ACE 0.1752
14
+ 2 O 28.5520 30.1000 -0.8120 O.2 1 ACE -0.3972
15
+ 3 CH3 30.8010 30.1830 -1.6750 C.3 1 ACE 0.0258
16
+ 4 N 30.2520 29.3080 0.4270 N.am 1 ASP -0.2643
17
+ 5 CA 31.5580 28.6890 0.3630 C.3 1 ASP 0.1422
18
+ 6 C 31.6650 27.5780 -0.6680 C.2 1 ASP 0.2056
19
+ 7 O 30.7600 26.7830 -0.9370 O.2 1 ASP -0.3943
20
+ 8 CB 32.0620 28.3420 1.7560 C.3 1 ASP 0.0406
21
+ 9 CG 32.1440 29.5950 2.6020 C.2 1 ASP 0.0393
22
+ 10 OD1 32.3050 30.7050 2.0530 O.co2 1 ASP -0.5688
23
+ 11 OD2 32.0490 29.4840 3.8390 O.co2 1 ASP -0.5688
24
+ 12 N 32.8300 27.5370 -1.2740 N.am 1 GLU -0.2635
25
+ 13 CA 33.1430 26.5350 -2.2780 C.3 1 GLU 0.1325
26
+ 14 C 34.2820 25.6360 -1.6960 C.2 1 GLU 0.2040
27
+ 15 O 35.0960 26.0720 -0.8840 O.2 1 GLU -0.3944
28
+ 16 CB 33.6810 27.3120 -3.4770 C.3 1 GLU -0.0008
29
+ 17 CG 33.0570 27.1020 -4.8490 C.3 1 GLU 0.0044
30
+ 18 CD 32.7410 28.4830 -5.4060 C.2 1 GLU 0.0350
31
+ 19 OE1 33.6530 29.1470 -5.9490 O.co2 1 GLU -0.5690
32
+ 20 OE2 31.5750 28.9170 -5.2670 O.co2 1 GLU -0.5690
33
+ 21 N 34.3950 24.3700 -2.0530 N.am 1 VAL -0.2635
34
+ 22 CA 35.6260 23.6440 -1.6850 C.3 1 VAL 0.1331
35
+ 23 C 36.6550 23.3970 -2.8980 C.2 1 VAL 0.2023
36
+ 24 O 36.2320 23.4330 -4.0490 O.2 1 VAL -0.3945
37
+ 25 CB 35.1880 22.3330 -1.0180 C.3 1 VAL -0.0063
38
+ 26 CG1 34.0570 22.4640 -0.0080 C.3 1 VAL -0.0584
39
+ 27 CG2 34.8010 21.2730 -2.0310 C.3 1 VAL -0.0584
40
+ 28 N 37.9550 23.1170 -2.6710 N.am 1 ASJ -0.2781
41
+ 29 CA 38.9890 22.9510 -3.7080 C.3 1 ASJ 0.0764
42
+ 30 C 39.2120 21.4880 -3.9690 C.3 1 ASJ 0.0687
43
+ 31 O 40.2750 21.1000 -4.8400 O.3 1 ASJ -0.3926
44
+ 32 CB 40.3560 23.6120 -3.4290 C.3 1 ASJ 0.0254
45
+ 33 CG 40.2260 25.0930 -3.7120 C.2 1 ASJ 0.0371
46
+ 34 OD1 41.0410 25.8780 -3.1940 O.co2 1 ASJ -0.5689
47
+ 35 OD2 39.3020 25.4820 -4.4580 O.co2 1 ASJ -0.5689
48
+ 36 H1 31.7876 29.8746 -1.2989 H 1 ACE 0.0467
49
+ 37 H2 30.8043 31.2659 -1.8679 H 1 ACE 0.0467
50
+ 38 H3 30.5799 29.6449 -2.6086 H 1 ACE 0.0467
51
+ 39 H4 29.7372 29.3144 1.2843 H 1 ASP 0.1884
52
+ 40 H5 32.2375 29.4730 -0.0026 H 1 ASP 0.0819
53
+ 41 H6 33.0608 27.8876 1.6797 H 1 ASP 0.0478
54
+ 42 H7 31.3697 27.6287 2.2271 H 1 ASP 0.0478
55
+ 43 H8 33.5234 28.2173 -1.0365 H 1 GLU 0.1883
56
+ 44 H9 32.2617 25.9349 -2.5483 H 1 GLU 0.0801
57
+ 45 H10 34.7477 27.0596 -3.5690 H 1 GLU 0.0330
58
+ 46 H11 33.5763 28.3807 -3.2385 H 1 GLU 0.0330
59
+ 47 H12 32.1342 26.5102 -4.7585 H 1 GLU 0.0433
60
+ 48 H13 33.7640 26.5799 -5.5104 H 1 GLU 0.0433
61
+ 49 H14 33.6640 23.9140 -2.5606 H 1 VAL 0.1883
62
+ 50 H15 36.1597 24.2488 -0.9371 H 1 VAL 0.0802
63
+ 51 H16 36.0657 21.9612 -0.4690 H 1 VAL 0.0343
64
+ 52 H17 33.8211 21.4737 0.4088 H 1 VAL 0.0234
65
+ 53 H18 33.1660 22.8738 -0.5063 H 1 VAL 0.0234
66
+ 54 H19 34.3664 23.1391 0.8035 H 1 VAL 0.0234
67
+ 55 H20 35.6066 21.1623 -2.7718 H 1 VAL 0.0234
68
+ 56 H21 33.8735 21.5737 -2.5402 H 1 VAL 0.0234
69
+ 57 H22 34.6423 20.3141 -1.5159 H 1 VAL 0.0234
70
+ 58 H23 38.2413 23.0133 -1.7185 H 1 ASJ 0.1857
71
+ 59 H24 38.5929 23.4095 -4.6261 H 1 ASJ 0.0597
72
+ 60 H25 38.2806 21.0902 -4.3982 H 1 ASJ 0.0581
73
+ 61 H26 39.4005 21.0108 -2.9960 H 1 ASJ 0.0581
74
+ 62 H27 40.1332 21.4793 -5.6994 H 1 ASJ 0.2095
75
+ 63 H28 41.1234 23.1729 -4.0834 H 1 ASJ 0.0454
76
+ 64 H29 40.6382 23.4564 -2.3773 H 1 ASJ 0.0454
77
+ @<TRIPOS>BOND
78
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110
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+ 61 31 62 1
139
+ 62 32 63 1
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+ 63 32 64 1
141
+ @<TRIPOS>SUBSTRUCTURE
142
+ 1 ACE 1
143
+
1f1j/1f1j_ligand.sdf ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1f1j_ligand
2
+ -I-interpret-
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+
4
+ 67 66 0 0 0 0 0 0 0 0999 V2000
5
+ 29.7510 29.8600 -0.6500 C 0 0 0 0 0
6
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7
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8
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9
+ 31.5580 28.6890 0.3630 C 0 0 0 0 0
10
+ 31.6650 27.5780 -0.6680 C 0 0 0 0 0
11
+ 30.7600 26.7830 -0.9370 O 0 0 0 0 0
12
+ 32.0620 28.3420 1.7560 C 0 0 0 0 0
13
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14
+ 32.3050 30.7050 2.0530 O 0 0 0 0 0
15
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16
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17
+ 33.1430 26.5350 -2.2780 C 0 0 0 0 0
18
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1hkj/1hkj_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hkj/1hkj_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lgw/1lgw_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
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+ ###
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+ $$$$
1lgw/1lgw_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lgw/1lgw_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nh0/1nh0_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
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+ ###
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1nh0/1nh0_ligand.sdf ADDED
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+ M END
200
+ $$$$
1nh0/1nh0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nh0/1nh0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nzv/1nzv_ligand.mol2 ADDED
@@ -0,0 +1,301 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1nzv_ligand
7
+ 141 144 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 17.8710 28.3870 4.5660 N.4 1 PRO 0.2461
14
+ 2 CA 19.3180 28.7090 4.6360 C.3 1 PRO 0.0670
15
+ 3 C 19.4840 30.1550 5.1330 C.2 1 PRO 0.2268
16
+ 4 O 20.3990 30.8660 4.7360 O.2 1 PRO -0.3907
17
+ 5 CB 19.8530 28.5460 3.2270 C.3 1 PRO 0.0127
18
+ 6 CG 18.6320 28.9440 2.4030 C.3 1 PRO -0.0053
19
+ 7 CD 17.4210 28.3790 3.1590 C.3 1 PRO -0.0313
20
+ 8 N 18.5830 30.5750 6.0120 N.am 1 GLN -0.2609
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+ 9 CA 18.6050 31.9220 6.5570 C.3 1 GLN 0.1331
22
+ 10 C 18.7040 31.9630 8.0650 C.2 1 GLN 0.2042
23
+ 11 O 18.3770 31.0060 8.7640 O.2 1 GLN -0.3944
24
+ 12 CB 17.3340 32.6660 6.1870 C.3 1 GLN 0.0045
25
+ 13 CG 17.1940 33.0550 4.7530 C.3 1 GLN 0.0412
26
+ 14 CD 15.7910 33.5060 4.4950 C.2 1 GLN 0.1737
27
+ 15 OE1 15.2100 34.2300 5.3070 O.2 1 GLN -0.3973
28
+ 16 NE2 15.2270 33.0840 3.3770 N.am 1 GLN -0.3009
29
+ 17 N 19.1240 33.1140 8.5640 N.am 1 PTR -0.2607
30
+ 18 CA 19.2270 33.3020 9.9870 C.3 1 PTR 0.1468
31
+ 19 C 18.1230 34.2920 10.3430 C.2 1 PTR 0.2074
32
+ 20 O 17.4870 34.8670 9.4550 O.2 1 PTR -0.3941
33
+ 21 CB 20.6110 33.8380 10.3380 C.3 1 PTR 0.0400
34
+ 22 CG 21.7000 32.7790 10.3240 C.ar 1 PTR -0.0004
35
+ 23 CD1 21.9460 31.9980 11.4460 C.ar 1 PTR -0.0239
36
+ 24 CD2 22.5160 32.5980 9.2050 C.ar 1 PTR -0.0239
37
+ 25 CE1 22.9700 31.0840 11.4650 C.ar 1 PTR 0.0115
38
+ 26 CE2 23.5560 31.6740 9.2150 C.ar 1 PTR 0.0115
39
+ 27 CZ 23.7770 30.9310 10.3510 C.ar 1 PTR 0.1728
40
+ 28 OH 24.8400 30.0750 10.4100 O.3 1 PTR -0.2040
41
+ 29 P 24.6310 28.5610 10.0710 P.3 1 PTR 0.1348
42
+ 30 O1P 24.9040 28.4840 8.6200 O.co2 1 PTR -0.6653
43
+ 31 O2P 23.2390 28.1060 10.3730 O.co2 1 PTR -0.6653
44
+ 32 O3P 25.5220 27.7330 10.9370 O.co2 1 PTR -0.6653
45
+ 33 N 17.8730 34.4880 11.6290 N.am 1 ILE -0.2632
46
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47
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48
+ 36 O 18.3160 36.6560 13.4090 O.2 1 ILE -0.3944
49
+ 37 CB 15.8330 34.7270 12.9770 C.3 1 ILE -0.0037
50
+ 38 CG1 15.4680 33.3530 12.4100 C.3 1 ILE -0.0491
51
+ 39 CG2 14.6040 35.6270 13.1950 C.3 1 ILE -0.0582
52
+ 40 CD1 13.9950 33.0540 12.3540 C.3 1 ILE -0.0648
53
+ 41 N 16.6450 37.7500 12.3570 N.am 1 PTR -0.2607
54
+ 42 CA 16.9960 39.0400 12.8810 C.3 1 PTR 0.1468
55
+ 43 C 15.9930 39.4630 13.9210 C.2 1 PTR 0.2074
56
+ 44 O 14.7860 39.2140 13.7920 O.2 1 PTR -0.3941
57
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58
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59
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60
+ 48 CD2 17.8340 39.1400 9.5940 C.ar 1 PTR -0.0239
61
+ 49 CE1 20.3140 40.3060 9.9280 C.ar 1 PTR 0.0115
62
+ 50 CE2 18.8010 38.9730 8.6340 C.ar 1 PTR 0.0115
63
+ 51 CZ 20.0390 39.5570 8.7990 C.ar 1 PTR 0.1728
64
+ 52 OH 20.9920 39.3770 7.8150 O.3 1 PTR -0.2040
65
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66
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67
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68
+ 56 O3P 22.4640 41.4730 8.0010 O.co2 1 PTR -0.6653
69
+ 57 N 16.5120 40.0970 14.9610 N.am 1 VAL -0.2632
70
+ 58 CA 15.6950 40.6380 16.0100 C.3 1 VAL 0.1335
71
+ 59 C 15.1730 41.9320 15.3610 C.2 1 VAL 0.2066
72
+ 60 O 15.9080 42.6280 14.6520 O.2 1 VAL -0.3942
73
+ 61 CB 16.5710 40.9080 17.2590 C.3 1 VAL -0.0062
74
+ 62 CG1 15.7790 41.6280 18.3390 C.3 1 VAL -0.0584
75
+ 63 CG2 17.0830 39.5860 17.7930 C.3 1 VAL -0.0584
76
+ 64 N 13.8700 42.2140 15.5140 N.am 1 PRO -0.2498
77
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78
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79
+ 67 O 13.8450 44.9190 16.7170 O.2 1 PRO -0.3944
80
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81
+ 69 CG 11.6670 41.6230 15.0120 C.3 1 PRO -0.0281
82
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83
+ 71 N 13.6880 45.7340 14.5910 N.am 1 ALA -0.2697
84
+ 72 CA 14.0690 47.1090 14.8980 C.3 1 ALA 0.0916
85
+ 73 C 15.5710 47.3110 14.7570 C.2 1 ALA 0.0598
86
+ 74 O 15.9610 48.2040 13.9760 O.co2 1 ALA -0.5666
87
+ 75 CB 13.5980 47.5140 16.3350 C.3 1 ALA -0.0300
88
+ 76 OXT 16.3410 46.5530 15.4020 O.co2 1 ALA -0.5666
89
+ 77 H1 17.3497 29.0807 5.0789 H 1 PRO 0.2035
90
+ 78 H2 17.7114 27.4784 4.9723 H 1 PRO 0.2035
91
+ 79 H3 19.8362 28.0214 5.3206 H 1 PRO 0.1099
92
+ 80 H4 20.1539 27.5070 3.0270 H 1 PRO 0.0347
93
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94
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95
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96
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97
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98
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99
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100
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101
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102
+ 90 H14 17.4247 32.1900 4.1139 H 1 GLN 0.0504
103
+ 91 H15 17.8908 33.8752 4.5255 H 1 GLN 0.0504
104
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105
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106
+ 94 H18 19.3722 33.8604 7.9465 H 1 PTR 0.1886
107
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108
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109
+ 97 H21 20.8762 34.6178 9.6089 H 1 PTR 0.0584
110
+ 98 H22 21.3182 32.1123 12.3222 H 1 PTR 0.0703
111
+ 99 H23 22.3359 33.1876 8.3134 H 1 PTR 0.0703
112
+ 100 H24 23.1461 30.4836 12.3502 H 1 PTR 0.0736
113
+ 101 H25 24.1827 31.5417 8.3405 H 1 PTR 0.0736
114
+ 102 H26 18.4091 34.0108 12.3253 H 1 ILE 0.1883
115
+ 103 H27 16.2718 35.6817 11.1054 H 1 ILE 0.0803
116
+ 104 H28 16.3257 34.5816 13.9497 H 1 ILE 0.0345
117
+ 105 H29 15.9469 32.5875 13.0381 H 1 ILE 0.0267
118
+ 106 H30 15.8671 33.2901 11.3869 H 1 ILE 0.0267
119
+ 107 H31 14.9271 36.5965 13.6019 H 1 ILE 0.0235
120
+ 108 H32 13.9160 35.1429 13.9037 H 1 ILE 0.0235
121
+ 109 H33 14.0904 35.7851 12.2352 H 1 ILE 0.0235
122
+ 110 H34 13.8406 32.0492 11.9339 H 1 ILE 0.0230
123
+ 111 H35 13.4937 33.7983 11.7179 H 1 ILE 0.0230
124
+ 112 H36 13.5735 33.0957 13.3692 H 1 ILE 0.0230
125
+ 113 H37 15.8575 37.6720 11.7456 H 1 PTR 0.1886
126
+ 114 H38 17.9956 38.9819 13.3365 H 1 PTR 0.0840
127
+ 115 H39 17.1504 41.0721 12.2412 H 1 PTR 0.0584
128
+ 116 H40 16.0291 40.0579 11.2711 H 1 PTR 0.0584
129
+ 117 H41 19.5555 41.0470 11.7795 H 1 PTR 0.0703
130
+ 118 H42 16.8618 38.6804 9.4576 H 1 PTR 0.0703
131
+ 119 H43 21.2879 40.7647 10.0555 H 1 PTR 0.0736
132
+ 120 H44 18.5918 38.3836 7.7486 H 1 PTR 0.0736
133
+ 121 H45 17.5048 40.2023 15.0175 H 1 VAL 0.1883
134
+ 122 H46 14.8677 39.9635 16.2757 H 1 VAL 0.0803
135
+ 123 H47 17.4254 41.5366 16.9676 H 1 VAL 0.0343
136
+ 124 H48 16.4256 41.8055 19.2110 H 1 VAL 0.0234
137
+ 125 H49 14.9209 41.0086 18.6389 H 1 VAL 0.0234
138
+ 126 H50 15.4177 42.5908 17.9485 H 1 VAL 0.0234
139
+ 127 H51 17.6548 39.0701 17.0076 H 1 VAL 0.0234
140
+ 128 H52 16.2320 38.9595 18.0984 H 1 VAL 0.0234
141
+ 129 H53 17.7340 39.7684 18.6607 H 1 VAL 0.0234
142
+ 130 H54 13.4536 43.4328 13.8661 H 1 PRO 0.0802
143
+ 131 H55 11.1405 43.6144 14.3561 H 1 PRO 0.0313
144
+ 132 H56 11.4010 43.4562 16.1263 H 1 PRO 0.0313
145
+ 133 H57 11.7900 41.2956 13.9691 H 1 PRO 0.0287
146
+ 134 H58 10.7194 41.2310 15.4101 H 1 PRO 0.0287
147
+ 135 H59 12.6020 41.2562 16.9433 H 1 PRO 0.0524
148
+ 136 H60 13.1890 40.1909 15.6214 H 1 PRO 0.0524
149
+ 137 H61 13.4659 45.5130 13.6413 H 1 ALA 0.1875
150
+ 138 H62 13.5670 47.7688 14.1751 H 1 ALA 0.0723
151
+ 139 H63 13.8974 48.5524 16.5399 H 1 ALA 0.0270
152
+ 140 H64 14.0624 46.8457 17.0751 H 1 ALA 0.0270
153
+ 141 H65 12.5033 47.4285 16.3998 H 1 ALA 0.0270
154
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155
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+ ATOM 10 O GLU A 2 29.091 24.662 27.324 1.00 0.00 O
12
+ ATOM 11 CG GLU A 2 29.821 28.809 29.073 1.00 0.00 C
13
+ ATOM 12 CD GLU A 2 29.484 29.044 30.537 1.00 0.00 C
14
+ ATOM 13 OE1 GLU A 2 28.487 28.470 31.030 1.00 0.00 O
15
+ ATOM 14 OE2 GLU A 2 30.222 29.809 31.196 1.00 0.00 O
16
+ ATOM 15 N GLU A 3 27.807 24.555 29.205 1.00 0.00 N
17
+ ATOM 16 CA GLU A 3 26.983 23.426 28.785 1.00 0.00 C
18
+ ATOM 17 C GLU A 3 26.208 23.753 27.511 1.00 0.00 C
19
+ ATOM 18 CB GLU A 3 26.015 23.022 29.900 1.00 0.00 C
20
+ ATOM 19 O GLU A 3 25.919 22.862 26.708 1.00 0.00 O
21
+ ATOM 20 CG GLU A 3 26.699 22.417 31.117 1.00 0.00 C
22
+ ATOM 21 CD GLU A 3 25.723 21.986 32.201 1.00 0.00 C
23
+ ATOM 22 OE1 GLU A 3 24.533 22.368 32.133 1.00 0.00 O
24
+ ATOM 23 OE2 GLU A 3 26.152 21.262 33.127 1.00 0.00 O
25
+ ATOM 24 N TRP A 4 25.832 24.966 27.320 1.00 0.00 N
26
+ ATOM 25 CA TRP A 4 25.023 25.402 26.186 1.00 0.00 C
27
+ ATOM 26 C TRP A 4 25.886 25.591 24.942 1.00 0.00 C
28
+ ATOM 27 CB TRP A 4 24.290 26.704 26.517 1.00 0.00 C
29
+ ATOM 28 O TRP A 4 25.369 25.854 23.855 1.00 0.00 O
30
+ ATOM 29 CG TRP A 4 25.139 27.718 27.223 1.00 0.00 C
31
+ ATOM 30 CD1 TRP A 4 25.146 27.999 28.561 1.00 0.00 C
32
+ ATOM 31 CD2 TRP A 4 26.100 28.592 26.624 1.00 0.00 C
33
+ ATOM 32 CE2 TRP A 4 26.656 29.375 27.660 1.00 0.00 C
34
+ ATOM 33 CE3 TRP A 4 26.548 28.788 25.311 1.00 0.00 C
35
+ ATOM 34 NE1 TRP A 4 26.057 28.994 28.831 1.00 0.00 N
36
+ ATOM 35 CH2 TRP A 4 28.058 30.512 26.128 1.00 0.00 C
37
+ ATOM 36 CZ2 TRP A 4 27.638 30.341 27.422 1.00 0.00 C
38
+ ATOM 37 CZ3 TRP A 4 27.526 29.748 25.077 1.00 0.00 C
39
+ ATOM 38 N TYR A 5 27.196 25.560 24.981 1.00 0.00 N
40
+ ATOM 39 CA TYR A 5 28.070 25.733 23.826 1.00 0.00 C
41
+ ATOM 40 C TYR A 5 28.376 24.392 23.168 1.00 0.00 C
42
+ ATOM 41 CB TYR A 5 29.373 26.424 24.237 1.00 0.00 C
43
+ ATOM 42 O TYR A 5 29.083 23.560 23.742 1.00 0.00 O
44
+ ATOM 43 CG TYR A 5 30.328 26.650 23.089 1.00 0.00 C
45
+ ATOM 44 CD1 TYR A 5 30.020 27.547 22.068 1.00 0.00 C
46
+ ATOM 45 CD2 TYR A 5 31.538 25.968 23.022 1.00 0.00 C
47
+ ATOM 46 CE1 TYR A 5 30.895 27.757 21.009 1.00 0.00 C
48
+ ATOM 47 CE2 TYR A 5 32.420 26.170 21.968 1.00 0.00 C
49
+ ATOM 48 OH TYR A 5 32.962 27.271 19.919 1.00 0.00 O
50
+ ATOM 49 CZ TYR A 5 32.092 27.066 20.967 1.00 0.00 C
51
+ ATOM 50 N PHE A 6 27.931 24.156 21.959 1.00 0.00 N
52
+ ATOM 51 CA PHE A 6 28.004 22.866 21.283 1.00 0.00 C
53
+ ATOM 52 C PHE A 6 29.135 22.853 20.263 1.00 0.00 C
54
+ ATOM 53 CB PHE A 6 26.674 22.540 20.598 1.00 0.00 C
55
+ ATOM 54 O PHE A 6 29.396 21.826 19.631 1.00 0.00 O
56
+ ATOM 55 CG PHE A 6 25.633 21.977 21.528 1.00 0.00 C
57
+ ATOM 56 CD1 PHE A 6 25.050 20.741 21.275 1.00 0.00 C
58
+ ATOM 57 CD2 PHE A 6 25.238 22.684 22.657 1.00 0.00 C
59
+ ATOM 58 CE1 PHE A 6 24.086 20.218 22.134 1.00 0.00 C
60
+ ATOM 59 CE2 PHE A 6 24.276 22.167 23.520 1.00 0.00 C
61
+ ATOM 60 CZ PHE A 6 23.701 20.935 23.256 1.00 0.00 C
62
+ ATOM 61 N GLY A 7 29.784 24.004 20.127 1.00 0.00 N
63
+ ATOM 62 CA GLY A 7 30.914 24.080 19.217 1.00 0.00 C
64
+ ATOM 63 C GLY A 7 30.518 23.935 17.760 1.00 0.00 C
65
+ ATOM 64 O GLY A 7 29.616 24.627 17.284 1.00 0.00 O
66
+ ATOM 65 N LYS A 8 31.245 23.022 17.012 1.00 0.00 N
67
+ ATOM 66 CA LYS A 8 31.054 22.896 15.570 1.00 0.00 C
68
+ ATOM 67 C LYS A 8 29.975 21.867 15.246 1.00 0.00 C
69
+ ATOM 68 CB LYS A 8 32.367 22.512 14.886 1.00 0.00 C
70
+ ATOM 69 O LYS A 8 30.281 20.702 14.984 1.00 0.00 O
71
+ ATOM 70 CG LYS A 8 33.437 23.592 14.949 1.00 0.00 C
72
+ ATOM 71 CD LYS A 8 34.704 23.168 14.217 1.00 0.00 C
73
+ ATOM 72 CE LYS A 8 35.797 24.221 14.332 1.00 0.00 C
74
+ ATOM 73 NZ LYS A 8 37.058 23.788 13.659 1.00 0.00 N
75
+ ATOM 74 N ILE A 9 28.764 22.120 15.486 1.00 0.00 N
76
+ ATOM 75 CA ILE A 9 27.681 21.276 14.992 1.00 0.00 C
77
+ ATOM 76 C ILE A 9 26.904 22.016 13.906 1.00 0.00 C
78
+ ATOM 77 CB ILE A 9 26.731 20.850 16.135 1.00 0.00 C
79
+ ATOM 78 O ILE A 9 26.839 23.247 13.911 1.00 0.00 O
80
+ ATOM 79 CG1 ILE A 9 26.002 22.073 16.706 1.00 0.00 C
81
+ ATOM 80 CG2 ILE A 9 27.503 20.112 17.232 1.00 0.00 C
82
+ ATOM 81 CD1 ILE A 9 24.740 21.732 17.487 1.00 0.00 C
83
+ ATOM 82 N THR A 10 26.363 21.289 12.950 1.00 0.00 N
84
+ ATOM 83 CA THR A 10 25.645 21.869 11.820 1.00 0.00 C
85
+ ATOM 84 C THR A 10 24.275 22.381 12.255 1.00 0.00 C
86
+ ATOM 85 CB THR A 10 25.478 20.847 10.680 1.00 0.00 C
87
+ ATOM 86 O THR A 10 23.758 21.977 13.298 1.00 0.00 O
88
+ ATOM 87 CG2 THR A 10 26.822 20.255 10.270 1.00 0.00 C
89
+ ATOM 88 OG1 THR A 10 24.617 19.790 11.118 1.00 0.00 O
90
+ ATOM 89 N ARG A 11 23.804 23.276 11.443 1.00 0.00 N
91
+ ATOM 90 CA ARG A 11 22.436 23.751 11.630 1.00 0.00 C
92
+ ATOM 91 C ARG A 11 21.454 22.586 11.692 1.00 0.00 C
93
+ ATOM 92 CB ARG A 11 22.041 24.710 10.504 1.00 0.00 C
94
+ ATOM 93 O ARG A 11 20.577 22.551 12.557 1.00 0.00 O
95
+ ATOM 94 CG ARG A 11 20.623 25.246 10.621 1.00 0.00 C
96
+ ATOM 95 CD ARG A 11 20.301 26.235 9.509 1.00 0.00 C
97
+ ATOM 96 NE ARG A 11 18.913 26.685 9.573 1.00 0.00 N
98
+ ATOM 97 NH1 ARG A 11 19.432 28.932 9.718 1.00 0.00 N
99
+ ATOM 98 NH2 ARG A 11 17.242 28.253 9.722 1.00 0.00 N
100
+ ATOM 99 CZ ARG A 11 18.532 27.955 9.671 1.00 0.00 C
101
+ ATOM 100 N ARG A 12 21.555 21.655 10.836 1.00 0.00 N
102
+ ATOM 101 CA ARG A 12 20.670 20.498 10.758 1.00 0.00 C
103
+ ATOM 102 C ARG A 12 20.754 19.656 12.026 1.00 0.00 C
104
+ ATOM 103 CB ARG A 12 21.009 19.642 9.537 1.00 0.00 C
105
+ ATOM 104 O ARG A 12 19.734 19.182 12.532 1.00 0.00 O
106
+ ATOM 105 CG ARG A 12 20.017 18.519 9.276 1.00 0.00 C
107
+ ATOM 106 CD ARG A 12 20.375 17.730 8.024 1.00 0.00 C
108
+ ATOM 107 NE ARG A 12 19.443 16.629 7.797 1.00 0.00 N
109
+ ATOM 108 NH1 ARG A 12 20.405 15.952 5.809 1.00 0.00 N
110
+ ATOM 109 NH2 ARG A 12 18.582 14.841 6.641 1.00 0.00 N
111
+ ATOM 110 CZ ARG A 12 19.479 15.809 6.750 1.00 0.00 C
112
+ ATOM 111 N GLU A 13 21.963 19.379 12.506 1.00 0.00 N
113
+ ATOM 112 CA GLU A 13 22.138 18.616 13.738 1.00 0.00 C
114
+ ATOM 113 C GLU A 13 21.548 19.356 14.934 1.00 0.00 C
115
+ ATOM 114 CB GLU A 13 23.620 18.319 13.981 1.00 0.00 C
116
+ ATOM 115 O GLU A 13 20.930 18.743 15.807 1.00 0.00 O
117
+ ATOM 116 CG GLU A 13 23.886 17.496 15.232 1.00 0.00 C
118
+ ATOM 117 CD GLU A 13 23.194 16.142 15.218 1.00 0.00 C
119
+ ATOM 118 OE1 GLU A 13 22.664 15.742 14.156 1.00 0.00 O
120
+ ATOM 119 OE2 GLU A 13 23.179 15.476 16.277 1.00 0.00 O
121
+ ATOM 120 N SER A 14 21.736 20.690 14.934 1.00 0.00 N
122
+ ATOM 121 CA SER A 14 21.139 21.470 16.012 1.00 0.00 C
123
+ ATOM 122 C SER A 14 19.617 21.369 15.992 1.00 0.00 C
124
+ ATOM 123 CB SER A 14 21.561 22.936 15.911 1.00 0.00 C
125
+ ATOM 124 O SER A 14 18.983 21.249 17.043 1.00 0.00 O
126
+ ATOM 125 OG SER A 14 20.967 23.555 14.783 1.00 0.00 O
127
+ ATOM 126 N GLU A 15 19.020 21.402 14.877 1.00 0.00 N
128
+ ATOM 127 CA GLU A 15 17.571 21.273 14.751 1.00 0.00 C
129
+ ATOM 128 C GLU A 15 17.098 19.896 15.205 1.00 0.00 C
130
+ ATOM 129 CB GLU A 15 17.133 21.531 13.307 1.00 0.00 C
131
+ ATOM 130 O GLU A 15 16.076 19.777 15.884 1.00 0.00 O
132
+ ATOM 131 CG GLU A 15 17.234 22.989 12.884 1.00 0.00 C
133
+ ATOM 132 CD GLU A 15 16.908 23.213 11.417 1.00 0.00 C
134
+ ATOM 133 OE1 GLU A 15 16.728 22.219 10.677 1.00 0.00 O
135
+ ATOM 134 OE2 GLU A 15 16.833 24.391 11.002 1.00 0.00 O
136
+ ATOM 135 N ARG A 16 17.809 18.881 14.811 1.00 0.00 N
137
+ ATOM 136 CA ARG A 16 17.457 17.530 15.234 1.00 0.00 C
138
+ ATOM 137 C ARG A 16 17.384 17.433 16.753 1.00 0.00 C
139
+ ATOM 138 CB ARG A 16 18.466 16.516 14.692 1.00 0.00 C
140
+ ATOM 139 O ARG A 16 16.463 16.820 17.299 1.00 0.00 O
141
+ ATOM 140 CG ARG A 16 18.061 15.067 14.908 1.00 0.00 C
142
+ ATOM 141 CD ARG A 16 19.182 14.106 14.537 1.00 0.00 C
143
+ ATOM 142 NE ARG A 16 20.308 14.209 15.461 1.00 0.00 N
144
+ ATOM 143 NH1 ARG A 16 19.359 12.873 17.090 1.00 0.00 N
145
+ ATOM 144 NH2 ARG A 16 21.440 13.781 17.413 1.00 0.00 N
146
+ ATOM 145 CZ ARG A 16 20.366 13.621 16.652 1.00 0.00 C
147
+ ATOM 146 N LEU A 17 18.279 18.019 17.450 1.00 0.00 N
148
+ ATOM 147 CA LEU A 17 18.324 17.978 18.908 1.00 0.00 C
149
+ ATOM 148 C LEU A 17 17.227 18.849 19.511 1.00 0.00 C
150
+ ATOM 149 CB LEU A 17 19.693 18.437 19.416 1.00 0.00 C
151
+ ATOM 150 O LEU A 17 16.553 18.439 20.459 1.00 0.00 O
152
+ ATOM 151 CG LEU A 17 20.877 17.527 19.089 1.00 0.00 C
153
+ ATOM 152 CD1 LEU A 17 22.191 18.218 19.441 1.00 0.00 C
154
+ ATOM 153 CD2 LEU A 17 20.752 16.198 19.826 1.00 0.00 C
155
+ ATOM 154 N LEU A 18 17.000 19.987 18.940 1.00 0.00 N
156
+ ATOM 155 CA LEU A 18 16.117 20.975 19.548 1.00 0.00 C
157
+ ATOM 156 C LEU A 18 14.655 20.649 19.260 1.00 0.00 C
158
+ ATOM 157 CB LEU A 18 16.449 22.379 19.037 1.00 0.00 C
159
+ ATOM 158 O LEU A 18 13.762 21.076 19.995 1.00 0.00 O
160
+ ATOM 159 CG LEU A 18 17.694 23.039 19.629 1.00 0.00 C
161
+ ATOM 160 CD1 LEU A 18 18.090 24.260 18.805 1.00 0.00 C
162
+ ATOM 161 CD2 LEU A 18 17.454 23.426 21.085 1.00 0.00 C
163
+ ATOM 162 N LEU A 19 14.380 19.926 18.173 1.00 0.00 N
164
+ ATOM 163 CA LEU A 19 13.007 19.602 17.802 1.00 0.00 C
165
+ ATOM 164 C LEU A 19 12.523 18.360 18.541 1.00 0.00 C
166
+ ATOM 165 CB LEU A 19 12.896 19.387 16.290 1.00 0.00 C
167
+ ATOM 166 O LEU A 19 11.407 17.889 18.309 1.00 0.00 O
168
+ ATOM 167 CG LEU A 19 13.006 20.637 15.417 1.00 0.00 C
169
+ ATOM 168 CD1 LEU A 19 13.038 20.253 13.942 1.00 0.00 C
170
+ ATOM 169 CD2 LEU A 19 11.850 21.591 15.701 1.00 0.00 C
171
+ ATOM 170 N ASN A 20 13.305 17.897 19.497 1.00 0.00 N
172
+ ATOM 171 CA ASN A 20 12.809 16.869 20.406 1.00 0.00 C
173
+ ATOM 172 C ASN A 20 11.588 17.351 21.184 1.00 0.00 C
174
+ ATOM 173 CB ASN A 20 13.912 16.427 21.369 1.00 0.00 C
175
+ ATOM 174 O ASN A 20 11.643 18.381 21.858 1.00 0.00 O
176
+ ATOM 175 CG ASN A 20 13.496 15.252 22.232 1.00 0.00 C
177
+ ATOM 176 ND2 ASN A 20 14.471 14.464 22.671 1.00 0.00 N
178
+ ATOM 177 OD1 ASN A 20 12.309 15.052 22.502 1.00 0.00 O
179
+ ATOM 178 N PRO A 21 10.457 16.638 21.084 1.00 0.00 N
180
+ ATOM 179 CA PRO A 21 9.228 17.110 21.725 1.00 0.00 C
181
+ ATOM 180 C PRO A 21 9.367 17.248 23.240 1.00 0.00 C
182
+ ATOM 181 CB PRO A 21 8.206 16.027 21.367 1.00 0.00 C
183
+ ATOM 182 O PRO A 21 8.562 17.931 23.878 1.00 0.00 O
184
+ ATOM 183 CG PRO A 21 8.785 15.335 20.176 1.00 0.00 C
185
+ ATOM 184 CD PRO A 21 10.280 15.469 20.226 1.00 0.00 C
186
+ ATOM 185 N GLU A 22 10.346 16.605 23.830 1.00 0.00 N
187
+ ATOM 186 CA GLU A 22 10.554 16.713 25.270 1.00 0.00 C
188
+ ATOM 187 C GLU A 22 11.174 18.058 25.640 1.00 0.00 C
189
+ ATOM 188 CB GLU A 22 11.440 15.570 25.773 1.00 0.00 C
190
+ ATOM 189 O GLU A 22 11.196 18.435 26.814 1.00 0.00 O
191
+ ATOM 190 CG GLU A 22 10.797 14.196 25.653 1.00 0.00 C
192
+ ATOM 191 CD GLU A 22 11.664 13.078 26.212 1.00 0.00 C
193
+ ATOM 192 OE1 GLU A 22 12.863 13.315 26.479 1.00 0.00 O
194
+ ATOM 193 OE2 GLU A 22 11.138 11.955 26.383 1.00 0.00 O
195
+ ATOM 194 N ASN A 23 11.627 18.772 24.617 1.00 0.00 N
196
+ ATOM 195 CA ASN A 23 12.213 20.081 24.883 1.00 0.00 C
197
+ ATOM 196 C ASN A 23 11.144 21.166 24.973 1.00 0.00 C
198
+ ATOM 197 CB ASN A 23 13.242 20.437 23.808 1.00 0.00 C
199
+ ATOM 198 O ASN A 23 10.378 21.368 24.030 1.00 0.00 O
200
+ ATOM 199 CG ASN A 23 14.503 19.601 23.905 1.00 0.00 C
201
+ ATOM 200 ND2 ASN A 23 15.180 19.416 22.779 1.00 0.00 N
202
+ ATOM 201 OD1 ASN A 23 14.864 19.125 24.985 1.00 0.00 O
203
+ ATOM 202 N PRO A 24 11.062 21.779 26.156 1.00 0.00 N
204
+ ATOM 203 CA PRO A 24 10.131 22.908 26.223 1.00 0.00 C
205
+ ATOM 204 C PRO A 24 10.554 24.075 25.335 1.00 0.00 C
206
+ ATOM 205 CB PRO A 24 10.166 23.305 27.701 1.00 0.00 C
207
+ ATOM 206 O PRO A 24 11.700 24.126 24.881 1.00 0.00 O
208
+ ATOM 207 CG PRO A 24 11.530 22.915 28.170 1.00 0.00 C
209
+ ATOM 208 CD PRO A 24 11.970 21.702 27.401 1.00 0.00 C
210
+ ATOM 209 N ARG A 25 9.586 24.899 25.099 1.00 0.00 N
211
+ ATOM 210 CA ARG A 25 9.846 26.168 24.426 1.00 0.00 C
212
+ ATOM 211 C ARG A 25 10.942 26.952 25.138 1.00 0.00 C
213
+ ATOM 212 CB ARG A 25 8.569 27.006 24.347 1.00 0.00 C
214
+ ATOM 213 O ARG A 25 10.979 27.000 26.370 1.00 0.00 O
215
+ ATOM 214 CG ARG A 25 8.677 28.210 23.425 1.00 0.00 C
216
+ ATOM 215 CD ARG A 25 7.373 28.993 23.362 1.00 0.00 C
217
+ ATOM 216 NE ARG A 25 7.447 30.086 22.398 1.00 0.00 N
218
+ ATOM 217 NH1 ARG A 25 5.508 31.121 23.111 1.00 0.00 N
219
+ ATOM 218 NH2 ARG A 25 6.723 32.017 21.386 1.00 0.00 N
220
+ ATOM 219 CZ ARG A 25 6.559 31.072 22.301 1.00 0.00 C
221
+ ATOM 220 N GLY A 26 11.949 27.501 24.296 1.00 0.00 N
222
+ ATOM 221 CA GLY A 26 13.039 28.276 24.869 1.00 0.00 C
223
+ ATOM 222 C GLY A 26 14.293 27.456 25.108 1.00 0.00 C
224
+ ATOM 223 O GLY A 26 15.310 27.986 25.560 1.00 0.00 O
225
+ ATOM 224 N THR A 27 14.213 26.109 24.846 1.00 0.00 N
226
+ ATOM 225 CA THR A 27 15.428 25.302 24.870 1.00 0.00 C
227
+ ATOM 226 C THR A 27 16.425 25.795 23.824 1.00 0.00 C
228
+ ATOM 227 CB THR A 27 15.116 23.815 24.624 1.00 0.00 C
229
+ ATOM 228 O THR A 27 16.047 26.084 22.687 1.00 0.00 O
230
+ ATOM 229 CG2 THR A 27 16.386 22.972 24.666 1.00 0.00 C
231
+ ATOM 230 OG1 THR A 27 14.214 23.349 25.636 1.00 0.00 O
232
+ ATOM 231 N PHE A 28 17.709 25.887 24.182 1.00 0.00 N
233
+ ATOM 232 CA PHE A 28 18.612 26.588 23.276 1.00 0.00 C
234
+ ATOM 233 C PHE A 28 20.002 25.961 23.305 1.00 0.00 C
235
+ ATOM 234 CB PHE A 28 18.699 28.072 23.645 1.00 0.00 C
236
+ ATOM 235 O PHE A 28 20.331 25.210 24.225 1.00 0.00 O
237
+ ATOM 236 CG PHE A 28 19.450 28.339 24.921 1.00 0.00 C
238
+ ATOM 237 CD1 PHE A 28 18.814 28.238 26.152 1.00 0.00 C
239
+ ATOM 238 CD2 PHE A 28 20.793 28.689 24.889 1.00 0.00 C
240
+ ATOM 239 CE1 PHE A 28 19.508 28.485 27.336 1.00 0.00 C
241
+ ATOM 240 CE2 PHE A 28 21.493 28.937 26.066 1.00 0.00 C
242
+ ATOM 241 CZ PHE A 28 20.848 28.835 27.288 1.00 0.00 C
243
+ ATOM 242 N LEU A 29 20.834 26.284 22.417 1.00 0.00 N
244
+ ATOM 243 CA LEU A 29 22.267 26.016 22.364 1.00 0.00 C
245
+ ATOM 244 C LEU A 29 22.984 27.058 21.512 1.00 0.00 C
246
+ ATOM 245 CB LEU A 29 22.531 24.615 21.805 1.00 0.00 C
247
+ ATOM 246 O LEU A 29 22.352 27.761 20.721 1.00 0.00 O
248
+ ATOM 247 CG LEU A 29 22.017 24.342 20.390 1.00 0.00 C
249
+ ATOM 248 CD1 LEU A 29 22.993 24.894 19.356 1.00 0.00 C
250
+ ATOM 249 CD2 LEU A 29 21.797 22.848 20.180 1.00 0.00 C
251
+ ATOM 250 N VAL A 30 24.206 27.234 21.714 1.00 0.00 N
252
+ ATOM 251 CA VAL A 30 25.072 28.112 20.934 1.00 0.00 C
253
+ ATOM 252 C VAL A 30 26.078 27.277 20.144 1.00 0.00 C
254
+ ATOM 253 CB VAL A 30 25.813 29.127 21.835 1.00 0.00 C
255
+ ATOM 254 O VAL A 30 26.677 26.343 20.683 1.00 0.00 O
256
+ ATOM 255 CG1 VAL A 30 26.808 29.948 21.018 1.00 0.00 C
257
+ ATOM 256 CG2 VAL A 30 24.814 30.041 22.541 1.00 0.00 C
258
+ ATOM 257 N ARG A 31 26.247 27.594 18.913 1.00 0.00 N
259
+ ATOM 258 CA ARG A 31 27.155 26.857 18.041 1.00 0.00 C
260
+ ATOM 259 C ARG A 31 27.973 27.809 17.173 1.00 0.00 C
261
+ ATOM 260 CB ARG A 31 26.379 25.879 17.157 1.00 0.00 C
262
+ ATOM 261 O ARG A 31 27.650 28.993 17.067 1.00 0.00 O
263
+ ATOM 262 CG ARG A 31 25.289 26.533 16.324 1.00 0.00 C
264
+ ATOM 263 CD ARG A 31 24.479 25.505 15.546 1.00 0.00 C
265
+ ATOM 264 NE ARG A 31 23.427 26.136 14.753 1.00 0.00 N
266
+ ATOM 265 NH1 ARG A 31 24.854 26.939 13.122 1.00 0.00 N
267
+ ATOM 266 NH2 ARG A 31 22.600 27.335 12.978 1.00 0.00 N
268
+ ATOM 267 CZ ARG A 31 23.630 26.802 13.620 1.00 0.00 C
269
+ ATOM 268 N GLU A 32 29.015 27.290 16.571 1.00 0.00 N
270
+ ATOM 269 CA GLU A 32 29.759 28.051 15.571 1.00 0.00 C
271
+ ATOM 270 C GLU A 32 28.979 28.157 14.265 1.00 0.00 C
272
+ ATOM 271 CB GLU A 32 31.127 27.411 15.317 1.00 0.00 C
273
+ ATOM 272 O GLU A 32 28.281 27.219 13.875 1.00 0.00 O
274
+ ATOM 273 CG GLU A 32 32.064 27.465 16.515 1.00 0.00 C
275
+ ATOM 274 CD GLU A 32 33.418 26.830 16.247 1.00 0.00 C
276
+ ATOM 275 OE1 GLU A 32 33.844 26.780 15.070 1.00 0.00 O
277
+ ATOM 276 OE2 GLU A 32 34.059 26.376 17.221 1.00 0.00 O
278
+ ATOM 277 N SER A 33 29.045 29.354 13.704 1.00 0.00 N
279
+ ATOM 278 CA SER A 33 28.394 29.538 12.412 1.00 0.00 C
280
+ ATOM 279 C SER A 33 29.087 28.727 11.322 1.00 0.00 C
281
+ ATOM 280 CB SER A 33 28.377 31.017 12.025 1.00 0.00 C
282
+ ATOM 281 O SER A 33 30.318 28.685 11.261 1.00 0.00 O
283
+ ATOM 282 OG SER A 33 27.841 31.192 10.724 1.00 0.00 O
284
+ ATOM 283 N GLU A 34 28.254 28.145 10.478 1.00 0.00 N
285
+ ATOM 284 CA GLU A 34 28.820 27.397 9.359 1.00 0.00 C
286
+ ATOM 285 C GLU A 34 29.206 28.328 8.213 1.00 0.00 C
287
+ ATOM 286 CB GLU A 34 27.832 26.337 8.866 1.00 0.00 C
288
+ ATOM 287 O GLU A 34 30.134 28.037 7.455 1.00 0.00 O
289
+ ATOM 288 CG GLU A 34 27.553 25.238 9.880 1.00 0.00 C
290
+ ATOM 289 CD GLU A 34 26.471 24.268 9.432 1.00 0.00 C
291
+ ATOM 290 OE1 GLU A 34 25.271 24.583 9.587 1.00 0.00 O
292
+ ATOM 291 OE2 GLU A 34 26.829 23.182 8.922 1.00 0.00 O
293
+ ATOM 292 N THR A 35 28.601 29.449 8.142 1.00 0.00 N
294
+ ATOM 293 CA THR A 35 28.724 30.260 6.936 1.00 0.00 C
295
+ ATOM 294 C THR A 35 29.644 31.454 7.179 1.00 0.00 C
296
+ ATOM 295 CB THR A 35 27.348 30.758 6.456 1.00 0.00 C
297
+ ATOM 296 O THR A 35 30.160 32.049 6.230 1.00 0.00 O
298
+ ATOM 297 CG2 THR A 35 26.454 29.592 6.047 1.00 0.00 C
299
+ ATOM 298 OG1 THR A 35 26.713 31.486 7.514 1.00 0.00 O
300
+ ATOM 299 N THR A 36 29.749 31.820 8.433 1.00 0.00 N
301
+ ATOM 300 CA THR A 36 30.571 32.971 8.790 1.00 0.00 C
302
+ ATOM 301 C THR A 36 31.659 32.572 9.783 1.00 0.00 C
303
+ ATOM 302 CB THR A 36 29.717 34.104 9.389 1.00 0.00 C
304
+ ATOM 303 O THR A 36 31.361 32.181 10.914 1.00 0.00 O
305
+ ATOM 304 CG2 THR A 36 30.541 35.373 9.580 1.00 0.00 C
306
+ ATOM 305 OG1 THR A 36 28.623 34.386 8.506 1.00 0.00 O
307
+ ATOM 306 N LYS A 37 32.859 32.660 9.341 1.00 0.00 N
308
+ ATOM 307 CA LYS A 37 33.995 32.321 10.192 1.00 0.00 C
309
+ ATOM 308 C LYS A 37 34.083 33.260 11.391 1.00 0.00 C
310
+ ATOM 309 CB LYS A 37 35.298 32.369 9.393 1.00 0.00 C
311
+ ATOM 310 O LYS A 37 34.029 34.481 11.236 1.00 0.00 O
312
+ ATOM 311 CG LYS A 37 36.503 31.816 10.139 1.00 0.00 C
313
+ ATOM 312 CD LYS A 37 37.749 31.809 9.263 1.00 0.00 C
314
+ ATOM 313 CE LYS A 37 38.964 31.290 10.020 1.00 0.00 C
315
+ ATOM 314 NZ LYS A 37 40.186 31.273 9.162 1.00 0.00 N
316
+ ATOM 315 N GLY A 38 34.218 32.598 12.508 1.00 0.00 N
317
+ ATOM 316 CA GLY A 38 34.395 33.378 13.723 1.00 0.00 C
318
+ ATOM 317 C GLY A 38 33.083 33.829 14.339 1.00 0.00 C
319
+ ATOM 318 O GLY A 38 33.070 34.408 15.428 1.00 0.00 O
320
+ ATOM 319 N ALA A 39 31.952 33.709 13.605 1.00 0.00 N
321
+ ATOM 320 CA ALA A 39 30.635 34.054 14.132 1.00 0.00 C
322
+ ATOM 321 C ALA A 39 29.985 32.853 14.814 1.00 0.00 C
323
+ ATOM 322 CB ALA A 39 29.736 34.579 13.016 1.00 0.00 C
324
+ ATOM 323 O ALA A 39 30.431 31.716 14.639 1.00 0.00 O
325
+ ATOM 324 N TYR A 40 29.062 33.049 15.594 1.00 0.00 N
326
+ ATOM 325 CA TYR A 40 28.302 32.015 16.287 1.00 0.00 C
327
+ ATOM 326 C TYR A 40 26.818 32.115 15.958 1.00 0.00 C
328
+ ATOM 327 CB TYR A 40 28.509 32.119 17.801 1.00 0.00 C
329
+ ATOM 328 O TYR A 40 26.369 33.109 15.384 1.00 0.00 O
330
+ ATOM 329 CG TYR A 40 29.954 32.014 18.226 1.00 0.00 C
331
+ ATOM 330 CD1 TYR A 40 30.527 30.778 18.512 1.00 0.00 C
332
+ ATOM 331 CD2 TYR A 40 30.747 33.151 18.342 1.00 0.00 C
333
+ ATOM 332 CE1 TYR A 40 31.858 30.677 18.906 1.00 0.00 C
334
+ ATOM 333 CE2 TYR A 40 32.078 33.061 18.735 1.00 0.00 C
335
+ ATOM 334 OH TYR A 40 33.941 31.727 19.402 1.00 0.00 O
336
+ ATOM 335 CZ TYR A 40 32.624 31.822 19.014 1.00 0.00 C
337
+ ATOM 336 N CYS A 41 26.094 31.159 16.328 1.00 0.00 N
338
+ ATOM 337 CA CYS A 41 24.646 31.131 16.153 1.00 0.00 C
339
+ ATOM 338 C CYS A 41 23.954 30.654 17.424 1.00 0.00 C
340
+ ATOM 339 CB CYS A 41 24.266 30.224 14.984 1.00 0.00 C
341
+ ATOM 340 O CYS A 41 24.426 29.727 18.084 1.00 0.00 O
342
+ ATOM 341 SG CYS A 41 24.816 30.839 13.377 1.00 0.00 S
343
+ ATOM 342 N LEU A 42 22.987 31.329 17.766 1.00 0.00 N
344
+ ATOM 343 CA LEU A 42 22.048 30.934 18.810 1.00 0.00 C
345
+ ATOM 344 C LEU A 42 20.835 30.231 18.212 1.00 0.00 C
346
+ ATOM 345 CB LEU A 42 21.600 32.154 19.618 1.00 0.00 C
347
+ ATOM 346 O LEU A 42 20.145 30.793 17.357 1.00 0.00 O
348
+ ATOM 347 CG LEU A 42 20.511 31.912 20.664 1.00 0.00 C
349
+ ATOM 348 CD1 LEU A 42 21.050 31.048 21.800 1.00 0.00 C
350
+ ATOM 349 CD2 LEU A 42 19.978 33.236 21.200 1.00 0.00 C
351
+ ATOM 350 N SER A 43 20.570 29.023 18.560 1.00 0.00 N
352
+ ATOM 351 CA SER A 43 19.405 28.260 18.124 1.00 0.00 C
353
+ ATOM 352 C SER A 43 18.433 28.027 19.276 1.00 0.00 C
354
+ ATOM 353 CB SER A 43 19.836 26.917 17.530 1.00 0.00 C
355
+ ATOM 354 O SER A 43 18.830 27.561 20.345 1.00 0.00 O
356
+ ATOM 355 OG SER A 43 20.686 27.111 16.413 1.00 0.00 O
357
+ ATOM 356 N VAL A 44 17.211 28.315 19.056 1.00 0.00 N
358
+ ATOM 357 CA VAL A 44 16.218 28.286 20.125 1.00 0.00 C
359
+ ATOM 358 C VAL A 44 14.964 27.559 19.646 1.00 0.00 C
360
+ ATOM 359 CB VAL A 44 15.860 29.710 20.604 1.00 0.00 C
361
+ ATOM 360 O VAL A 44 14.446 27.848 18.566 1.00 0.00 O
362
+ ATOM 361 CG1 VAL A 44 14.975 29.655 21.847 1.00 0.00 C
363
+ ATOM 362 CG2 VAL A 44 17.128 30.516 20.881 1.00 0.00 C
364
+ ATOM 363 N SER A 45 14.475 26.620 20.439 1.00 0.00 N
365
+ ATOM 364 CA SER A 45 13.217 25.945 20.141 1.00 0.00 C
366
+ ATOM 365 C SER A 45 12.025 26.863 20.387 1.00 0.00 C
367
+ ATOM 366 CB SER A 45 13.076 24.676 20.983 1.00 0.00 C
368
+ ATOM 367 O SER A 45 12.000 27.606 21.370 1.00 0.00 O
369
+ ATOM 368 OG SER A 45 12.961 24.996 22.360 1.00 0.00 O
370
+ ATOM 369 N ASP A 46 11.159 26.826 19.438 1.00 0.00 N
371
+ ATOM 370 CA ASP A 46 9.924 27.599 19.530 1.00 0.00 C
372
+ ATOM 371 C ASP A 46 8.727 26.777 19.056 1.00 0.00 C
373
+ ATOM 372 CB ASP A 46 10.035 28.887 18.713 1.00 0.00 C
374
+ ATOM 373 O ASP A 46 8.895 25.723 18.440 1.00 0.00 O
375
+ ATOM 374 CG ASP A 46 9.019 29.939 19.122 1.00 0.00 C
376
+ ATOM 375 OD1 ASP A 46 8.414 29.812 20.208 1.00 0.00 O
377
+ ATOM 376 OD2 ASP A 46 8.819 30.902 18.350 1.00 0.00 O
378
+ ATOM 377 N PHE A 47 7.599 27.157 19.480 1.00 0.00 N
379
+ ATOM 378 CA PHE A 47 6.344 26.549 19.057 1.00 0.00 C
380
+ ATOM 379 C PHE A 47 5.350 27.614 18.611 1.00 0.00 C
381
+ ATOM 380 CB PHE A 47 5.743 25.710 20.189 1.00 0.00 C
382
+ ATOM 381 O PHE A 47 5.112 28.588 19.328 1.00 0.00 O
383
+ ATOM 382 CG PHE A 47 4.479 24.990 19.806 1.00 0.00 C
384
+ ATOM 383 CD1 PHE A 47 4.530 23.724 19.234 1.00 0.00 C
385
+ ATOM 384 CD2 PHE A 47 3.240 25.578 20.019 1.00 0.00 C
386
+ ATOM 385 CE1 PHE A 47 3.361 23.055 18.878 1.00 0.00 C
387
+ ATOM 386 CE2 PHE A 47 2.067 24.915 19.666 1.00 0.00 C
388
+ ATOM 387 CZ PHE A 47 2.130 23.654 19.095 1.00 0.00 C
389
+ ATOM 388 N ASP A 48 4.983 27.588 17.330 1.00 0.00 N
390
+ ATOM 389 CA ASP A 48 3.928 28.441 16.794 1.00 0.00 C
391
+ ATOM 390 C ASP A 48 2.726 27.611 16.345 1.00 0.00 C
392
+ ATOM 391 CB ASP A 48 4.455 29.278 15.627 1.00 0.00 C
393
+ ATOM 392 O ASP A 48 2.887 26.492 15.854 1.00 0.00 O
394
+ ATOM 393 CG ASP A 48 3.385 30.144 14.987 1.00 0.00 C
395
+ ATOM 394 OD1 ASP A 48 2.649 29.652 14.104 1.00 0.00 O
396
+ ATOM 395 OD2 ASP A 48 3.276 31.330 15.367 1.00 0.00 O
397
+ ATOM 396 N ASN A 49 1.436 28.076 16.664 1.00 0.00 N
398
+ ATOM 397 CA ASN A 49 0.208 27.341 16.382 1.00 0.00 C
399
+ ATOM 398 C ASN A 49 0.121 26.937 14.913 1.00 0.00 C
400
+ ATOM 399 CB ASN A 49 -1.017 28.169 16.777 1.00 0.00 C
401
+ ATOM 400 O ASN A 49 -0.391 25.864 14.588 1.00 0.00 O
402
+ ATOM 401 CG ASN A 49 -1.178 28.290 18.280 1.00 0.00 C
403
+ ATOM 402 ND2 ASN A 49 -1.852 29.346 18.720 1.00 0.00 N
404
+ ATOM 403 OD1 ASN A 49 -0.700 27.443 19.039 1.00 0.00 O
405
+ ATOM 404 N ALA A 50 0.630 27.760 14.145 1.00 0.00 N
406
+ ATOM 405 CA ALA A 50 0.528 27.515 12.708 1.00 0.00 C
407
+ ATOM 406 C ALA A 50 1.604 26.539 12.240 1.00 0.00 C
408
+ ATOM 407 CB ALA A 50 0.634 28.828 11.935 1.00 0.00 C
409
+ ATOM 408 O ALA A 50 1.322 25.617 11.470 1.00 0.00 O
410
+ ATOM 409 N LYS A 51 2.797 26.561 12.672 1.00 0.00 N
411
+ ATOM 410 CA LYS A 51 3.937 25.824 12.133 1.00 0.00 C
412
+ ATOM 411 C LYS A 51 4.296 24.639 13.025 1.00 0.00 C
413
+ ATOM 412 CB LYS A 51 5.147 26.746 11.975 1.00 0.00 C
414
+ ATOM 413 O LYS A 51 4.955 23.697 12.579 1.00 0.00 O
415
+ ATOM 414 CG LYS A 51 4.973 27.819 10.909 1.00 0.00 C
416
+ ATOM 415 CD LYS A 51 6.218 28.686 10.782 1.00 0.00 C
417
+ ATOM 416 CE LYS A 51 6.021 29.802 9.763 1.00 0.00 C
418
+ ATOM 417 NZ LYS A 51 7.205 30.710 9.701 1.00 0.00 N
419
+ ATOM 418 N GLY A 52 3.698 24.697 14.276 1.00 0.00 N
420
+ ATOM 419 CA GLY A 52 4.128 23.675 15.216 1.00 0.00 C
421
+ ATOM 420 C GLY A 52 5.534 23.899 15.739 1.00 0.00 C
422
+ ATOM 421 O GLY A 52 5.981 25.041 15.865 1.00 0.00 O
423
+ ATOM 422 N LEU A 53 6.176 22.894 16.143 1.00 0.00 N
424
+ ATOM 423 CA LEU A 53 7.528 22.941 16.689 1.00 0.00 C
425
+ ATOM 424 C LEU A 53 8.524 23.414 15.635 1.00 0.00 C
426
+ ATOM 425 CB LEU A 53 7.942 21.564 17.217 1.00 0.00 C
427
+ ATOM 426 O LEU A 53 8.539 22.899 14.515 1.00 0.00 O
428
+ ATOM 427 CG LEU A 53 9.221 21.516 18.053 1.00 0.00 C
429
+ ATOM 428 CD1 LEU A 53 9.049 22.327 19.333 1.00 0.00 C
430
+ ATOM 429 CD2 LEU A 53 9.594 20.073 18.377 1.00 0.00 C
431
+ ATOM 430 N ASN A 54 9.314 24.433 15.938 1.00 0.00 N
432
+ ATOM 431 CA ASN A 54 10.335 24.942 15.028 1.00 0.00 C
433
+ ATOM 432 C ASN A 54 11.540 25.489 15.788 1.00 0.00 C
434
+ ATOM 433 CB ASN A 54 9.750 26.020 14.114 1.00 0.00 C
435
+ ATOM 434 O ASN A 54 11.547 25.504 17.020 1.00 0.00 O
436
+ ATOM 435 CG ASN A 54 9.245 27.226 14.883 1.00 0.00 C
437
+ ATOM 436 ND2 ASN A 54 7.928 27.384 14.941 1.00 0.00 N
438
+ ATOM 437 OD1 ASN A 54 10.032 28.010 15.419 1.00 0.00 O
439
+ ATOM 438 N VAL A 55 12.557 25.782 15.121 1.00 0.00 N
440
+ ATOM 439 CA VAL A 55 13.788 26.315 15.694 1.00 0.00 C
441
+ ATOM 440 C VAL A 55 14.124 27.655 15.043 1.00 0.00 C
442
+ ATOM 441 CB VAL A 55 14.967 25.329 15.523 1.00 0.00 C
443
+ ATOM 442 O VAL A 55 14.130 27.771 13.815 1.00 0.00 O
444
+ ATOM 443 CG1 VAL A 55 16.251 25.918 16.103 1.00 0.00 C
445
+ ATOM 444 CG2 VAL A 55 14.642 23.991 16.184 1.00 0.00 C
446
+ ATOM 445 N LYS A 56 14.340 28.645 15.816 1.00 0.00 N
447
+ ATOM 446 CA LYS A 56 14.796 29.944 15.328 1.00 0.00 C
448
+ ATOM 447 C LYS A 56 16.304 30.098 15.504 1.00 0.00 C
449
+ ATOM 448 CB LYS A 56 14.065 31.076 16.050 1.00 0.00 C
450
+ ATOM 449 O LYS A 56 16.852 29.744 16.551 1.00 0.00 O
451
+ ATOM 450 CG LYS A 56 12.552 31.029 15.903 1.00 0.00 C
452
+ ATOM 451 CD LYS A 56 12.120 31.324 14.472 1.00 0.00 C
453
+ ATOM 452 CE LYS A 56 10.605 31.298 14.329 1.00 0.00 C
454
+ ATOM 453 NZ LYS A 56 10.175 31.615 12.933 1.00 0.00 N
455
+ ATOM 454 N HIS A 57 16.933 30.583 14.493 1.00 0.00 N
456
+ ATOM 455 CA HIS A 57 18.376 30.792 14.502 1.00 0.00 C
457
+ ATOM 456 C HIS A 57 18.718 32.278 14.475 1.00 0.00 C
458
+ ATOM 457 CB HIS A 57 19.028 30.081 13.315 1.00 0.00 C
459
+ ATOM 458 O HIS A 57 18.180 33.028 13.658 1.00 0.00 O
460
+ ATOM 459 CG HIS A 57 18.691 28.627 13.227 1.00 0.00 C
461
+ ATOM 460 CD2 HIS A 57 17.757 27.974 12.495 1.00 0.00 C
462
+ ATOM 461 ND1 HIS A 57 19.352 27.664 13.956 1.00 0.00 N
463
+ ATOM 462 CE1 HIS A 57 18.840 26.478 13.676 1.00 0.00 C
464
+ ATOM 463 NE2 HIS A 57 17.871 26.638 12.792 1.00 0.00 N
465
+ ATOM 464 N TYR A 58 19.531 32.642 15.385 1.00 0.00 N
466
+ ATOM 465 CA TYR A 58 19.981 34.027 15.472 1.00 0.00 C
467
+ ATOM 466 C TYR A 58 21.496 34.117 15.341 1.00 0.00 C
468
+ ATOM 467 CB TYR A 58 19.533 34.657 16.794 1.00 0.00 C
469
+ ATOM 468 O TYR A 58 22.230 33.505 16.121 1.00 0.00 O
470
+ ATOM 469 CG TYR A 58 18.040 34.623 17.008 1.00 0.00 C
471
+ ATOM 470 CD1 TYR A 58 17.224 35.648 16.533 1.00 0.00 C
472
+ ATOM 471 CD2 TYR A 58 17.440 33.566 17.686 1.00 0.00 C
473
+ ATOM 472 CE1 TYR A 58 15.848 35.622 16.730 1.00 0.00 C
474
+ ATOM 473 CE2 TYR A 58 16.065 33.530 17.888 1.00 0.00 C
475
+ ATOM 474 OH TYR A 58 13.915 34.529 17.604 1.00 0.00 O
476
+ ATOM 475 CZ TYR A 58 15.278 34.559 17.406 1.00 0.00 C
477
+ ATOM 476 N LYS A 59 21.964 34.872 14.408 1.00 0.00 N
478
+ ATOM 477 CA LYS A 59 23.403 35.069 14.261 1.00 0.00 C
479
+ ATOM 478 C LYS A 59 23.957 35.944 15.382 1.00 0.00 C
480
+ ATOM 479 CB LYS A 59 23.724 35.693 12.902 1.00 0.00 C
481
+ ATOM 480 O LYS A 59 23.418 37.017 15.662 1.00 0.00 O
482
+ ATOM 481 CG LYS A 59 25.209 35.729 12.571 1.00 0.00 C
483
+ ATOM 482 CD LYS A 59 25.451 36.196 11.142 1.00 0.00 C
484
+ ATOM 483 CE LYS A 59 26.920 36.080 10.758 1.00 0.00 C
485
+ ATOM 484 NZ LYS A 59 27.150 36.453 9.329 1.00 0.00 N
486
+ ATOM 485 N ILE A 60 25.020 35.425 16.053 1.00 0.00 N
487
+ ATOM 486 CA ILE A 60 25.790 36.215 17.006 1.00 0.00 C
488
+ ATOM 487 C ILE A 60 27.045 36.762 16.329 1.00 0.00 C
489
+ ATOM 488 CB ILE A 60 26.172 35.383 18.251 1.00 0.00 C
490
+ ATOM 489 O ILE A 60 27.922 35.997 15.922 1.00 0.00 O
491
+ ATOM 490 CG1 ILE A 60 24.919 34.783 18.898 1.00 0.00 C
492
+ ATOM 491 CG2 ILE A 60 26.950 36.240 19.254 1.00 0.00 C
493
+ ATOM 492 CD1 ILE A 60 25.209 33.662 19.886 1.00 0.00 C
494
+ ATOM 493 N ARG A 61 27.060 38.051 16.254 1.00 0.00 N
495
+ ATOM 494 CA ARG A 61 28.209 38.700 15.629 1.00 0.00 C
496
+ ATOM 495 C ARG A 61 29.208 39.173 16.680 1.00 0.00 C
497
+ ATOM 496 CB ARG A 61 27.757 39.881 14.767 1.00 0.00 C
498
+ ATOM 497 O ARG A 61 28.836 39.430 17.827 1.00 0.00 O
499
+ ATOM 498 CG ARG A 61 26.840 39.490 13.619 1.00 0.00 C
500
+ ATOM 499 CD ARG A 61 26.390 40.704 12.818 1.00 0.00 C
501
+ ATOM 500 NE ARG A 61 25.525 40.324 11.705 1.00 0.00 N
502
+ ATOM 501 NH1 ARG A 61 25.154 42.489 10.986 1.00 0.00 N
503
+ ATOM 502 NH2 ARG A 61 24.187 40.727 9.881 1.00 0.00 N
504
+ ATOM 503 CZ ARG A 61 24.958 41.181 10.859 1.00 0.00 C
505
+ ATOM 504 N LYS A 62 30.401 39.160 16.278 1.00 0.00 N
506
+ ATOM 505 CA LYS A 62 31.494 39.648 17.115 1.00 0.00 C
507
+ ATOM 506 C LYS A 62 32.031 40.979 16.596 1.00 0.00 C
508
+ ATOM 507 CB LYS A 62 32.622 38.618 17.179 1.00 0.00 C
509
+ ATOM 508 O LYS A 62 32.313 41.119 15.404 1.00 0.00 O
510
+ ATOM 509 CG LYS A 62 33.699 38.943 18.205 1.00 0.00 C
511
+ ATOM 510 CD LYS A 62 34.748 37.841 18.282 1.00 0.00 C
512
+ ATOM 511 CE LYS A 62 35.833 38.172 19.297 1.00 0.00 C
513
+ ATOM 512 NZ LYS A 62 36.935 37.164 19.279 1.00 0.00 N
514
+ ATOM 513 N LEU A 63 32.151 41.936 17.478 1.00 0.00 N
515
+ ATOM 514 CA LEU A 63 32.749 43.216 17.115 1.00 0.00 C
516
+ ATOM 515 C LEU A 63 34.267 43.103 17.027 1.00 0.00 C
517
+ ATOM 516 CB LEU A 63 32.364 44.295 18.131 1.00 0.00 C
518
+ ATOM 517 O LEU A 63 34.867 42.239 17.671 1.00 0.00 O
519
+ ATOM 518 CG LEU A 63 30.888 44.696 18.168 1.00 0.00 C
520
+ ATOM 519 CD1 LEU A 63 30.599 45.535 19.407 1.00 0.00 C
521
+ ATOM 520 CD2 LEU A 63 30.508 45.454 16.901 1.00 0.00 C
522
+ ATOM 521 N ASP A 64 34.883 43.972 16.240 1.00 0.00 N
523
+ ATOM 522 CA ASP A 64 36.340 44.024 16.181 1.00 0.00 C
524
+ ATOM 523 C ASP A 64 36.939 44.245 17.568 1.00 0.00 C
525
+ ATOM 524 CB ASP A 64 36.801 45.128 15.227 1.00 0.00 C
526
+ ATOM 525 O ASP A 64 38.013 43.725 17.876 1.00 0.00 O
527
+ ATOM 526 CG ASP A 64 36.487 44.824 13.772 1.00 0.00 C
528
+ ATOM 527 OD1 ASP A 64 36.307 43.638 13.422 1.00 0.00 O
529
+ ATOM 528 OD2 ASP A 64 36.421 45.779 12.969 1.00 0.00 O
530
+ ATOM 529 N SER A 65 36.231 45.020 18.385 1.00 0.00 N
531
+ ATOM 530 CA SER A 65 36.696 45.327 19.732 1.00 0.00 C
532
+ ATOM 531 C SER A 65 36.504 44.139 20.668 1.00 0.00 C
533
+ ATOM 532 CB SER A 65 35.962 46.548 20.288 1.00 0.00 C
534
+ ATOM 533 O SER A 65 36.930 44.177 21.825 1.00 0.00 O
535
+ ATOM 534 OG SER A 65 34.566 46.311 20.350 1.00 0.00 O
536
+ ATOM 535 N GLY A 66 35.869 43.046 20.159 1.00 0.00 N
537
+ ATOM 536 CA GLY A 66 35.710 41.833 20.945 1.00 0.00 C
538
+ ATOM 537 C GLY A 66 34.305 41.655 21.489 1.00 0.00 C
539
+ ATOM 538 O GLY A 66 34.008 40.648 22.135 1.00 0.00 O
540
+ ATOM 539 N GLY A 67 33.370 42.532 21.339 1.00 0.00 N
541
+ ATOM 540 CA GLY A 67 32.007 42.429 21.835 1.00 0.00 C
542
+ ATOM 541 C GLY A 67 31.125 41.542 20.977 1.00 0.00 C
543
+ ATOM 542 O GLY A 67 31.367 41.393 19.776 1.00 0.00 O
544
+ ATOM 543 N PHE A 68 30.118 40.904 21.616 1.00 0.00 N
545
+ ATOM 544 CA PHE A 68 29.183 40.025 20.920 1.00 0.00 C
546
+ ATOM 545 C PHE A 68 27.787 40.635 20.894 1.00 0.00 C
547
+ ATOM 546 CB PHE A 68 29.142 38.647 21.587 1.00 0.00 C
548
+ ATOM 547 O PHE A 68 27.377 41.304 21.845 1.00 0.00 O
549
+ ATOM 548 CG PHE A 68 30.463 37.925 21.572 1.00 0.00 C
550
+ ATOM 549 CD1 PHE A 68 30.802 37.092 20.512 1.00 0.00 C
551
+ ATOM 550 CD2 PHE A 68 31.364 38.081 22.615 1.00 0.00 C
552
+ ATOM 551 CE1 PHE A 68 32.023 36.421 20.495 1.00 0.00 C
553
+ ATOM 552 CE2 PHE A 68 32.587 37.414 22.606 1.00 0.00 C
554
+ ATOM 553 CZ PHE A 68 32.914 36.585 21.545 1.00 0.00 C
555
+ ATOM 554 N TYR A 69 27.132 40.357 19.835 1.00 0.00 N
556
+ ATOM 555 CA TYR A 69 25.776 40.889 19.772 1.00 0.00 C
557
+ ATOM 556 C TYR A 69 24.943 40.139 18.740 1.00 0.00 C
558
+ ATOM 557 CB TYR A 69 25.799 42.384 19.436 1.00 0.00 C
559
+ ATOM 558 O TYR A 69 25.486 39.568 17.791 1.00 0.00 O
560
+ ATOM 559 CG TYR A 69 26.359 42.690 18.069 1.00 0.00 C
561
+ ATOM 560 CD1 TYR A 69 27.735 42.778 17.862 1.00 0.00 C
562
+ ATOM 561 CD2 TYR A 69 25.517 42.894 16.982 1.00 0.00 C
563
+ ATOM 562 CE1 TYR A 69 28.256 43.062 16.604 1.00 0.00 C
564
+ ATOM 563 CE2 TYR A 69 26.027 43.179 15.720 1.00 0.00 C
565
+ ATOM 564 OH TYR A 69 27.906 43.541 14.293 1.00 0.00 O
566
+ ATOM 565 CZ TYR A 69 27.396 43.260 15.540 1.00 0.00 C
567
+ ATOM 566 N ILE A 70 23.613 40.118 19.075 1.00 0.00 N
568
+ ATOM 567 CA ILE A 70 22.621 39.679 18.100 1.00 0.00 C
569
+ ATOM 568 C ILE A 70 21.992 40.893 17.421 1.00 0.00 C
570
+ ATOM 569 CB ILE A 70 21.528 38.808 18.759 1.00 0.00 C
571
+ ATOM 570 O ILE A 70 21.858 40.928 16.196 1.00 0.00 O
572
+ ATOM 571 CG1 ILE A 70 22.120 37.475 19.231 1.00 0.00 C
573
+ ATOM 572 CG2 ILE A 70 20.363 38.579 17.792 1.00 0.00 C
574
+ ATOM 573 CD1 ILE A 70 21.161 36.629 20.057 1.00 0.00 C
575
+ ATOM 574 N THR A 71 21.553 41.866 18.204 1.00 0.00 N
576
+ ATOM 575 CA THR A 71 21.154 43.193 17.747 1.00 0.00 C
577
+ ATOM 576 C THR A 71 22.191 44.238 18.151 1.00 0.00 C
578
+ ATOM 577 CB THR A 71 19.776 43.587 18.310 1.00 0.00 C
579
+ ATOM 578 O THR A 71 22.746 44.175 19.250 1.00 0.00 O
580
+ ATOM 579 CG2 THR A 71 18.765 42.460 18.129 1.00 0.00 C
581
+ ATOM 580 OG1 THR A 71 19.903 43.880 19.706 1.00 0.00 O
582
+ ATOM 581 N SER A 72 22.489 45.176 17.332 1.00 0.00 N
583
+ ATOM 582 CA SER A 72 23.569 46.132 17.552 1.00 0.00 C
584
+ ATOM 583 C SER A 72 23.274 47.033 18.745 1.00 0.00 C
585
+ ATOM 584 CB SER A 72 23.794 46.983 16.302 1.00 0.00 C
586
+ ATOM 585 O SER A 72 24.178 47.685 19.276 1.00 0.00 O
587
+ ATOM 586 OG SER A 72 22.597 47.636 15.916 1.00 0.00 O
588
+ ATOM 587 N ARG A 73 22.142 47.084 19.272 1.00 0.00 N
589
+ ATOM 588 CA ARG A 73 21.763 47.986 20.355 1.00 0.00 C
590
+ ATOM 589 C ARG A 73 22.228 47.446 21.704 1.00 0.00 C
591
+ ATOM 590 CB ARG A 73 20.249 48.203 20.370 1.00 0.00 C
592
+ ATOM 591 O ARG A 73 22.402 48.209 22.656 1.00 0.00 O
593
+ ATOM 592 CG ARG A 73 19.723 48.958 19.159 1.00 0.00 C
594
+ ATOM 593 CD ARG A 73 18.223 49.202 19.255 1.00 0.00 C
595
+ ATOM 594 NE ARG A 73 17.698 49.812 18.036 1.00 0.00 N
596
+ ATOM 595 NH1 ARG A 73 15.494 49.790 18.729 1.00 0.00 N
597
+ ATOM 596 NH2 ARG A 73 16.044 50.633 16.670 1.00 0.00 N
598
+ ATOM 597 CZ ARG A 73 16.413 50.077 17.815 1.00 0.00 C
599
+ ATOM 598 N THR A 74 22.455 46.235 21.698 1.00 0.00 N
600
+ ATOM 599 CA THR A 74 22.865 45.606 22.949 1.00 0.00 C
601
+ ATOM 600 C THR A 74 24.085 44.716 22.732 1.00 0.00 C
602
+ ATOM 601 CB THR A 74 21.720 44.773 23.556 1.00 0.00 C
603
+ ATOM 602 O THR A 74 24.013 43.718 22.013 1.00 0.00 O
604
+ ATOM 603 CG2 THR A 74 22.075 44.291 24.959 1.00 0.00 C
605
+ ATOM 604 OG1 THR A 74 20.536 45.577 23.625 1.00 0.00 O
606
+ ATOM 605 N GLN A 75 25.175 45.102 23.333 1.00 0.00 N
607
+ ATOM 606 CA GLN A 75 26.432 44.385 23.147 1.00 0.00 C
608
+ ATOM 607 C GLN A 75 26.908 43.760 24.455 1.00 0.00 C
609
+ ATOM 608 CB GLN A 75 27.507 45.321 22.591 1.00 0.00 C
610
+ ATOM 609 O GLN A 75 26.663 44.303 25.534 1.00 0.00 O
611
+ ATOM 610 CG GLN A 75 27.136 45.960 21.259 1.00 0.00 C
612
+ ATOM 611 CD GLN A 75 28.155 46.983 20.795 1.00 0.00 C
613
+ ATOM 612 NE2 GLN A 75 27.806 47.742 19.761 1.00 0.00 N
614
+ ATOM 613 OE1 GLN A 75 29.246 47.094 21.363 1.00 0.00 O
615
+ ATOM 614 N PHE A 76 27.687 42.706 24.251 1.00 0.00 N
616
+ ATOM 615 CA PHE A 76 28.166 41.982 25.422 1.00 0.00 C
617
+ ATOM 616 C PHE A 76 29.639 41.625 25.272 1.00 0.00 C
618
+ ATOM 617 CB PHE A 76 27.337 40.714 25.647 1.00 0.00 C
619
+ ATOM 618 O PHE A 76 30.115 41.380 24.162 1.00 0.00 O
620
+ ATOM 619 CG PHE A 76 25.856 40.963 25.729 1.00 0.00 C
621
+ ATOM 620 CD1 PHE A 76 25.259 41.301 26.937 1.00 0.00 C
622
+ ATOM 621 CD2 PHE A 76 25.059 40.857 24.596 1.00 0.00 C
623
+ ATOM 622 CE1 PHE A 76 23.887 41.532 27.015 1.00 0.00 C
624
+ ATOM 623 CE2 PHE A 76 23.687 41.088 24.667 1.00 0.00 C
625
+ ATOM 624 CZ PHE A 76 23.103 41.423 25.877 1.00 0.00 C
626
+ ATOM 625 N SER A 77 30.308 41.537 26.444 1.00 0.00 N
627
+ ATOM 626 CA SER A 77 31.743 41.272 26.401 1.00 0.00 C
628
+ ATOM 627 C SER A 77 32.026 39.784 26.229 1.00 0.00 C
629
+ ATOM 628 CB SER A 77 32.420 41.785 27.672 1.00 0.00 C
630
+ ATOM 629 O SER A 77 33.163 39.390 25.963 1.00 0.00 O
631
+ ATOM 630 OG SER A 77 31.883 41.150 28.820 1.00 0.00 O
632
+ ATOM 631 N SER A 78 31.084 38.986 26.405 1.00 0.00 N
633
+ ATOM 632 CA SER A 78 31.267 37.544 26.277 1.00 0.00 C
634
+ ATOM 633 C SER A 78 29.969 36.855 25.871 1.00 0.00 C
635
+ ATOM 634 CB SER A 78 31.781 36.949 27.589 1.00 0.00 C
636
+ ATOM 635 O SER A 78 28.883 37.415 26.043 1.00 0.00 O
637
+ ATOM 636 OG SER A 78 30.779 36.998 28.590 1.00 0.00 O
638
+ ATOM 637 N LEU A 79 30.109 35.653 25.306 1.00 0.00 N
639
+ ATOM 638 CA LEU A 79 28.933 34.847 24.996 1.00 0.00 C
640
+ ATOM 639 C LEU A 79 28.133 34.545 26.259 1.00 0.00 C
641
+ ATOM 640 CB LEU A 79 29.344 33.539 24.314 1.00 0.00 C
642
+ ATOM 641 O LEU A 79 26.902 34.481 26.218 1.00 0.00 O
643
+ ATOM 642 CG LEU A 79 29.899 33.661 22.894 1.00 0.00 C
644
+ ATOM 643 CD1 LEU A 79 30.441 32.316 22.420 1.00 0.00 C
645
+ ATOM 644 CD2 LEU A 79 28.826 34.176 21.942 1.00 0.00 C
646
+ ATOM 645 N GLN A 80 28.808 34.348 27.460 1.00 0.00 N
647
+ ATOM 646 CA GLN A 80 28.155 34.073 28.735 1.00 0.00 C
648
+ ATOM 647 C GLN A 80 27.223 35.213 29.133 1.00 0.00 C
649
+ ATOM 648 CB GLN A 80 29.196 33.839 29.832 1.00 0.00 C
650
+ ATOM 649 O GLN A 80 26.090 34.976 29.560 1.00 0.00 O
651
+ ATOM 650 CG GLN A 80 29.978 32.543 29.671 1.00 0.00 C
652
+ ATOM 651 CD GLN A 80 31.215 32.707 28.808 1.00 0.00 C
653
+ ATOM 652 NE2 GLN A 80 32.054 31.677 28.771 1.00 0.00 N
654
+ ATOM 653 OE1 GLN A 80 31.415 33.752 28.180 1.00 0.00 O
655
+ ATOM 654 N GLN A 81 27.744 36.388 28.952 1.00 0.00 N
656
+ ATOM 655 CA GLN A 81 26.914 37.535 29.304 1.00 0.00 C
657
+ ATOM 656 C GLN A 81 25.710 37.650 28.373 1.00 0.00 C
658
+ ATOM 657 CB GLN A 81 27.735 38.825 29.260 1.00 0.00 C
659
+ ATOM 658 O GLN A 81 24.617 38.019 28.807 1.00 0.00 O
660
+ ATOM 659 CG GLN A 81 28.701 38.980 30.428 1.00 0.00 C
661
+ ATOM 660 CD GLN A 81 29.437 40.306 30.409 1.00 0.00 C
662
+ ATOM 661 NE2 GLN A 81 30.445 40.436 31.264 1.00 0.00 N
663
+ ATOM 662 OE1 GLN A 81 29.103 41.206 29.632 1.00 0.00 O
664
+ ATOM 663 N LEU A 82 25.978 37.363 27.104 1.00 0.00 N
665
+ ATOM 664 CA LEU A 82 24.895 37.391 26.127 1.00 0.00 C
666
+ ATOM 665 C LEU A 82 23.807 36.388 26.493 1.00 0.00 C
667
+ ATOM 666 CB LEU A 82 25.430 37.092 24.724 1.00 0.00 C
668
+ ATOM 667 O LEU A 82 22.627 36.741 26.559 1.00 0.00 O
669
+ ATOM 668 CG LEU A 82 24.407 37.122 23.587 1.00 0.00 C
670
+ ATOM 669 CD1 LEU A 82 25.060 37.615 22.300 1.00 0.00 C
671
+ ATOM 670 CD2 LEU A 82 23.792 35.742 23.385 1.00 0.00 C
672
+ ATOM 671 N VAL A 83 24.179 35.156 26.804 1.00 0.00 N
673
+ ATOM 672 CA VAL A 83 23.224 34.106 27.143 1.00 0.00 C
674
+ ATOM 673 C VAL A 83 22.511 34.457 28.448 1.00 0.00 C
675
+ ATOM 674 CB VAL A 83 23.914 32.729 27.267 1.00 0.00 C
676
+ ATOM 675 O VAL A 83 21.298 34.273 28.568 1.00 0.00 O
677
+ ATOM 676 CG1 VAL A 83 22.969 31.706 27.895 1.00 0.00 C
678
+ ATOM 677 CG2 VAL A 83 24.394 32.249 25.898 1.00 0.00 C
679
+ ATOM 678 N ALA A 84 23.238 34.981 29.445 1.00 0.00 N
680
+ ATOM 679 CA ALA A 84 22.636 35.367 30.717 1.00 0.00 C
681
+ ATOM 680 C ALA A 84 21.570 36.441 30.517 1.00 0.00 C
682
+ ATOM 681 CB ALA A 84 23.707 35.860 31.686 1.00 0.00 C
683
+ ATOM 682 O ALA A 84 20.495 36.377 31.118 1.00 0.00 O
684
+ ATOM 683 N TYR A 85 21.896 37.364 29.673 1.00 0.00 N
685
+ ATOM 684 CA TYR A 85 20.947 38.437 29.397 1.00 0.00 C
686
+ ATOM 685 C TYR A 85 19.671 37.888 28.769 1.00 0.00 C
687
+ ATOM 686 CB TYR A 85 21.573 39.486 28.474 1.00 0.00 C
688
+ ATOM 687 O TYR A 85 18.566 38.201 29.217 1.00 0.00 O
689
+ ATOM 688 CG TYR A 85 20.629 40.598 28.089 1.00 0.00 C
690
+ ATOM 689 CD1 TYR A 85 20.446 41.702 28.919 1.00 0.00 C
691
+ ATOM 690 CD2 TYR A 85 19.917 40.549 26.895 1.00 0.00 C
692
+ ATOM 691 CE1 TYR A 85 19.575 42.729 28.571 1.00 0.00 C
693
+ ATOM 692 CE2 TYR A 85 19.043 41.570 26.535 1.00 0.00 C
694
+ ATOM 693 OH TYR A 85 18.016 43.668 27.027 1.00 0.00 O
695
+ ATOM 694 CZ TYR A 85 18.879 42.654 27.378 1.00 0.00 C
696
+ ATOM 695 N TYR A 86 19.770 37.065 27.757 1.00 0.00 N
697
+ ATOM 696 CA TYR A 86 18.597 36.583 27.036 1.00 0.00 C
698
+ ATOM 697 C TYR A 86 17.882 35.492 27.824 1.00 0.00 C
699
+ ATOM 698 CB TYR A 86 18.996 36.053 25.654 1.00 0.00 C
700
+ ATOM 699 O TYR A 86 16.789 35.061 27.447 1.00 0.00 O
701
+ ATOM 700 CG TYR A 86 19.215 37.138 24.628 1.00 0.00 C
702
+ ATOM 701 CD1 TYR A 86 18.164 37.949 24.207 1.00 0.00 C
703
+ ATOM 702 CD2 TYR A 86 20.474 37.353 24.076 1.00 0.00 C
704
+ ATOM 703 CE1 TYR A 86 18.360 38.948 23.260 1.00 0.00 C
705
+ ATOM 704 CE2 TYR A 86 20.682 38.350 23.129 1.00 0.00 C
706
+ ATOM 705 OH TYR A 86 19.821 40.130 21.790 1.00 0.00 O
707
+ ATOM 706 CZ TYR A 86 19.621 39.142 22.729 1.00 0.00 C
708
+ ATOM 707 N SER A 87 18.519 35.011 28.871 1.00 0.00 N
709
+ ATOM 708 CA SER A 87 17.829 34.129 29.808 1.00 0.00 C
710
+ ATOM 709 C SER A 87 16.829 34.903 30.661 1.00 0.00 C
711
+ ATOM 710 CB SER A 87 18.834 33.413 30.710 1.00 0.00 C
712
+ ATOM 711 O SER A 87 15.874 34.326 31.183 1.00 0.00 O
713
+ ATOM 712 OG SER A 87 19.626 32.507 29.961 1.00 0.00 O
714
+ ATOM 713 N LYS A 88 16.996 36.222 30.699 1.00 0.00 N
715
+ ATOM 714 CA LYS A 88 16.125 37.068 31.510 1.00 0.00 C
716
+ ATOM 715 C LYS A 88 15.200 37.906 30.631 1.00 0.00 C
717
+ ATOM 716 CB LYS A 88 16.953 37.980 32.416 1.00 0.00 C
718
+ ATOM 717 O LYS A 88 14.117 38.305 31.064 1.00 0.00 O
719
+ ATOM 718 CG LYS A 88 17.760 37.236 33.470 1.00 0.00 C
720
+ ATOM 719 CD LYS A 88 18.544 38.197 34.355 1.00 0.00 C
721
+ ATOM 720 CE LYS A 88 19.414 37.452 35.358 1.00 0.00 C
722
+ ATOM 721 NZ LYS A 88 20.209 38.390 36.206 1.00 0.00 N
723
+ ATOM 722 N HIS A 89 15.677 38.160 29.372 1.00 0.00 N
724
+ ATOM 723 CA HIS A 89 14.955 39.021 28.443 1.00 0.00 C
725
+ ATOM 724 C HIS A 89 14.857 38.381 27.062 1.00 0.00 C
726
+ ATOM 725 CB HIS A 89 15.635 40.387 28.341 1.00 0.00 C
727
+ ATOM 726 O HIS A 89 15.860 37.918 26.515 1.00 0.00 O
728
+ ATOM 727 CG HIS A 89 15.935 41.009 29.667 1.00 0.00 C
729
+ ATOM 728 CD2 HIS A 89 15.196 41.828 30.453 1.00 0.00 C
730
+ ATOM 729 ND1 HIS A 89 17.127 40.811 30.329 1.00 0.00 N
731
+ ATOM 730 CE1 HIS A 89 17.109 41.481 31.468 1.00 0.00 C
732
+ ATOM 731 NE2 HIS A 89 15.949 42.107 31.568 1.00 0.00 N
733
+ ATOM 732 N ALA A 90 13.688 38.364 26.474 1.00 0.00 N
734
+ ATOM 733 CA ALA A 90 13.589 37.830 25.118 1.00 0.00 C
735
+ ATOM 734 C ALA A 90 14.105 38.835 24.093 1.00 0.00 C
736
+ ATOM 735 CB ALA A 90 12.145 37.444 24.801 1.00 0.00 C
737
+ ATOM 736 O ALA A 90 14.824 38.467 23.161 1.00 0.00 O
738
+ ATOM 737 N ASP A 91 13.927 40.097 24.206 1.00 0.00 N
739
+ ATOM 738 CA ASP A 91 14.418 41.275 23.497 1.00 0.00 C
740
+ ATOM 739 C ASP A 91 14.566 40.995 22.004 1.00 0.00 C
741
+ ATOM 740 CB ASP A 91 15.757 41.734 24.082 1.00 0.00 C
742
+ ATOM 741 O ASP A 91 15.624 41.243 21.422 1.00 0.00 O
743
+ ATOM 742 CG ASP A 91 15.598 42.588 25.326 1.00 0.00 C
744
+ ATOM 743 OD1 ASP A 91 14.449 42.851 25.745 1.00 0.00 O
745
+ ATOM 744 OD2 ASP A 91 16.631 43.006 25.892 1.00 0.00 O
746
+ ATOM 745 N GLY A 92 13.597 40.552 21.283 1.00 0.00 N
747
+ ATOM 746 CA GLY A 92 13.611 40.289 19.854 1.00 0.00 C
748
+ ATOM 747 C GLY A 92 13.730 38.815 19.519 1.00 0.00 C
749
+ ATOM 748 O GLY A 92 13.562 38.419 18.363 1.00 0.00 O
750
+ ATOM 749 N LEU A 93 14.097 37.996 20.463 1.00 0.00 N
751
+ ATOM 750 CA LEU A 93 14.100 36.551 20.266 1.00 0.00 C
752
+ ATOM 751 C LEU A 93 12.681 35.992 20.314 1.00 0.00 C
753
+ ATOM 752 CB LEU A 93 14.966 35.867 21.327 1.00 0.00 C
754
+ ATOM 753 O LEU A 93 11.768 36.649 20.820 1.00 0.00 O
755
+ ATOM 754 CG LEU A 93 16.429 36.310 21.396 1.00 0.00 C
756
+ ATOM 755 CD1 LEU A 93 17.228 35.363 22.285 1.00 0.00 C
757
+ ATOM 756 CD2 LEU A 93 17.034 36.377 19.998 1.00 0.00 C
758
+ ATOM 757 N CYS A 94 12.531 34.829 19.822 1.00 0.00 N
759
+ ATOM 758 CA CYS A 94 11.235 34.159 19.824 1.00 0.00 C
760
+ ATOM 759 C CYS A 94 10.780 33.855 21.246 1.00 0.00 C
761
+ ATOM 760 CB CYS A 94 11.298 32.866 19.013 1.00 0.00 C
762
+ ATOM 761 O CYS A 94 9.579 33.764 21.512 1.00 0.00 O
763
+ ATOM 762 SG CYS A 94 12.526 31.687 19.616 1.00 0.00 S
764
+ ATOM 763 N HIS A 95 11.700 33.654 22.098 1.00 0.00 N
765
+ ATOM 764 CA HIS A 95 11.483 33.356 23.510 1.00 0.00 C
766
+ ATOM 765 C HIS A 95 12.748 33.607 24.325 1.00 0.00 C
767
+ ATOM 766 CB HIS A 95 11.022 31.910 23.689 1.00 0.00 C
768
+ ATOM 767 O HIS A 95 13.854 33.596 23.782 1.00 0.00 O
769
+ ATOM 768 CG HIS A 95 10.348 31.653 24.999 1.00 0.00 C
770
+ ATOM 769 CD2 HIS A 95 9.044 31.450 25.303 1.00 0.00 C
771
+ ATOM 770 ND1 HIS A 95 11.037 31.584 26.189 1.00 0.00 N
772
+ ATOM 771 CE1 HIS A 95 10.184 31.349 27.173 1.00 0.00 C
773
+ ATOM 772 NE2 HIS A 95 8.968 31.263 26.661 1.00 0.00 N
774
+ ATOM 773 N ARG A 96 12.526 33.829 25.555 1.00 0.00 N
775
+ ATOM 774 CA ARG A 96 13.699 33.846 26.423 1.00 0.00 C
776
+ ATOM 775 C ARG A 96 14.369 32.478 26.464 1.00 0.00 C
777
+ ATOM 776 CB ARG A 96 13.315 34.286 27.838 1.00 0.00 C
778
+ ATOM 777 O ARG A 96 13.714 31.453 26.264 1.00 0.00 O
779
+ ATOM 778 CG ARG A 96 12.319 33.361 28.520 1.00 0.00 C
780
+ ATOM 779 CD ARG A 96 11.943 33.863 29.907 1.00 0.00 C
781
+ ATOM 780 NE ARG A 96 10.892 33.047 30.509 1.00 0.00 N
782
+ ATOM 781 NH1 ARG A 96 12.306 31.915 31.943 1.00 0.00 N
783
+ ATOM 782 NH2 ARG A 96 10.060 31.453 31.938 1.00 0.00 N
784
+ ATOM 783 CZ ARG A 96 11.088 32.140 31.461 1.00 0.00 C
785
+ ATOM 784 N LEU A 97 15.719 32.458 26.757 1.00 0.00 N
786
+ ATOM 785 CA LEU A 97 16.457 31.206 26.884 1.00 0.00 C
787
+ ATOM 786 C LEU A 97 16.157 30.532 28.219 1.00 0.00 C
788
+ ATOM 787 CB LEU A 97 17.962 31.455 26.752 1.00 0.00 C
789
+ ATOM 788 O LEU A 97 16.504 31.059 29.278 1.00 0.00 O
790
+ ATOM 789 CG LEU A 97 18.406 32.314 25.568 1.00 0.00 C
791
+ ATOM 790 CD1 LEU A 97 19.915 32.533 25.607 1.00 0.00 C
792
+ ATOM 791 CD2 LEU A 97 17.988 31.668 24.251 1.00 0.00 C
793
+ ATOM 792 N THR A 98 15.533 29.361 28.273 1.00 0.00 N
794
+ ATOM 793 CA THR A 98 15.032 28.787 29.516 1.00 0.00 C
795
+ ATOM 794 C THR A 98 15.825 27.539 29.894 1.00 0.00 C
796
+ ATOM 795 CB THR A 98 13.537 28.434 29.406 1.00 0.00 C
797
+ ATOM 796 O THR A 98 16.108 27.309 31.071 1.00 0.00 O
798
+ ATOM 797 CG2 THR A 98 12.683 29.691 29.272 1.00 0.00 C
799
+ ATOM 798 OG1 THR A 98 13.332 27.606 28.255 1.00 0.00 O
800
+ ATOM 799 N ASN A 99 16.143 26.718 28.903 1.00 0.00 N
801
+ ATOM 800 CA ASN A 99 16.818 25.449 29.155 1.00 0.00 C
802
+ ATOM 801 C ASN A 99 17.945 25.204 28.155 1.00 0.00 C
803
+ ATOM 802 CB ASN A 99 15.817 24.293 29.121 1.00 0.00 C
804
+ ATOM 803 O ASN A 99 17.788 25.464 26.961 1.00 0.00 O
805
+ ATOM 804 CG ASN A 99 14.739 24.421 30.179 1.00 0.00 C
806
+ ATOM 805 ND2 ASN A 99 14.967 23.809 31.335 1.00 0.00 N
807
+ ATOM 806 OD1 ASN A 99 13.710 25.064 29.959 1.00 0.00 O
808
+ ATOM 807 N VAL A 100 19.002 24.625 28.651 1.00 0.00 N
809
+ ATOM 808 CA VAL A 100 20.090 24.208 27.772 1.00 0.00 C
810
+ ATOM 809 C VAL A 100 19.710 22.914 27.057 1.00 0.00 C
811
+ ATOM 810 CB VAL A 100 21.410 24.018 28.552 1.00 0.00 C
812
+ ATOM 811 O VAL A 100 19.154 21.999 27.671 1.00 0.00 O
813
+ ATOM 812 CG1 VAL A 100 22.502 23.463 27.640 1.00 0.00 C
814
+ ATOM 813 CG2 VAL A 100 21.853 25.338 29.179 1.00 0.00 C
815
+ ATOM 814 N CYS A 101 19.869 22.878 25.785 1.00 0.00 N
816
+ ATOM 815 CA CYS A 101 19.580 21.690 24.992 1.00 0.00 C
817
+ ATOM 816 C CYS A 101 20.358 20.486 25.509 1.00 0.00 C
818
+ ATOM 817 CB CYS A 101 19.918 21.932 23.521 1.00 0.00 C
819
+ ATOM 818 O CYS A 101 21.579 20.551 25.667 1.00 0.00 O
820
+ ATOM 819 SG CYS A 101 19.394 20.596 22.424 1.00 0.00 S
821
+ ATOM 820 N PRO A 102 19.690 19.357 25.784 1.00 0.00 N
822
+ ATOM 821 CA PRO A 102 20.414 18.156 26.207 1.00 0.00 C
823
+ ATOM 822 C PRO A 102 21.256 17.550 25.088 1.00 0.00 C
824
+ ATOM 823 CB PRO A 102 19.295 17.200 26.630 1.00 0.00 C
825
+ ATOM 824 O PRO A 102 20.899 17.661 23.912 1.00 0.00 O
826
+ ATOM 825 CG PRO A 102 18.091 18.069 26.790 1.00 0.00 C
827
+ ATOM 826 CD PRO A 102 18.249 19.273 25.907 1.00 0.00 C
828
+ ATOM 827 N THR A 103 22.520 17.069 25.354 1.00 0.00 N
829
+ ATOM 828 CA THR A 103 23.352 16.407 24.355 1.00 0.00 C
830
+ ATOM 829 C THR A 103 22.767 15.049 23.979 1.00 0.00 C
831
+ ATOM 830 CB THR A 103 24.796 16.225 24.862 1.00 0.00 C
832
+ ATOM 831 O THR A 103 22.143 14.384 24.809 1.00 0.00 O
833
+ ATOM 832 CG2 THR A 103 25.537 17.557 24.897 1.00 0.00 C
834
+ ATOM 833 OG1 THR A 103 24.765 15.672 26.184 1.00 0.00 O
835
+ ATOM 834 OXT THR A 103 23.236 15.226 22.880 1.00 0.00 O
836
+ TER 835 THR A 103
837
+ END
1nzv/1nzv_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1os0/1os0_ligand.mol2 ADDED
@@ -0,0 +1,148 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1os0_ligand
7
+ 65 67 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
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15
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16
+ 4 O1P 36.5490 42.7120 -6.8370 O.co2 1 0PQ -0.6153
17
+ 5 O2P 34.3890 43.3580 -6.0400 O.co2 1 0PQ -0.6153
18
+ 6 CB 34.9630 39.6030 -7.3900 C.3 1 0PQ 0.0407
19
+ 7 CG 33.9010 38.6470 -7.9230 C.ar 1 0PQ -0.0360
20
+ 8 CD1 32.8690 38.2590 -7.0560 C.ar 1 0PQ -0.0601
21
+ 9 CD2 33.9710 38.1450 -9.2050 C.ar 1 0PQ -0.0601
22
+ 10 CE1 31.9280 37.3710 -7.5860 C.ar 1 0PQ -0.0686
23
+ 11 CE2 33.0310 37.3340 -9.6820 C.ar 1 0PQ -0.0686
24
+ 12 CZ 31.9820 36.9090 -8.8930 C.ar 1 0PQ -0.0687
25
+ 13 CM 35.5860 41.3130 -4.7610 C.3 1 0PQ 0.0402
26
+ 14 CA 36.6000 41.9580 -3.7960 C.3 1 0PQ 0.0742
27
+ 15 CB 35.9200 42.2140 -2.4400 C.3 1 0PQ 0.0021
28
+ 16 CG 36.7600 42.9290 -1.4050 C.ar 1 0PQ -0.0405
29
+ 17 CD1 37.0960 44.2660 -1.5520 C.ar 1 0PQ -0.0602
30
+ 18 CD2 37.1800 42.2470 -0.2750 C.ar 1 0PQ -0.0602
31
+ 19 CE1 37.8690 44.9200 -0.6130 C.ar 1 0PQ -0.0686
32
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33
+ 21 CZ 38.3040 44.2210 0.4970 C.ar 1 0PQ -0.0687
34
+ 22 C 37.9170 41.1920 -3.6180 C.2 1 0PQ 0.1844
35
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36
+ 24 N 37.7720 39.9080 -3.3910 N.am 1 0PQ -0.2692
37
+ 25 CA 38.7000 38.8110 -3.2120 C.3 1 0PQ 0.1038
38
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39
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40
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41
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42
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43
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44
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45
+ 33 CE2 38.6740 34.3400 -1.1360 C.ar 1 0PQ -0.0686
46
+ 34 CZ 39.9470 34.3610 -0.5880 C.ar 1 0PQ -0.0687
47
+ 35 OXT 39.8870 37.7690 -4.9900 O.co2 1 0PQ -0.5664
48
+ 36 H1 33.6295 40.6758 -8.9697 H 1 0PQ 0.2014
49
+ 37 H2 34.9598 41.6452 -8.9693 H 1 0PQ 0.2014
50
+ 38 H3 33.5192 42.2244 -8.4229 H 1 0PQ 0.2014
51
+ 39 H4 33.5159 40.8044 -6.5416 H 1 0PQ 0.1089
52
+ 40 H5 35.3718 39.1857 -6.4580 H 1 0PQ 0.0499
53
+ 41 H6 35.7653 39.6852 -8.1380 H 1 0PQ 0.0499
54
+ 42 H7 32.8049 38.6251 -6.0377 H 1 0PQ 0.0557
55
+ 43 H8 34.8089 38.4167 -9.8369 H 1 0PQ 0.0557
56
+ 44 H9 31.1213 37.0287 -6.9480 H 1 0PQ 0.0599
57
+ 45 H10 33.0902 37.0001 -10.7116 H 1 0PQ 0.0599
58
+ 46 H11 31.2255 36.2367 -9.2813 H 1 0PQ 0.0559
59
+ 47 H12 35.9665 40.3172 -5.0320 H 1 0PQ 0.0496
60
+ 48 H13 34.6316 41.2073 -4.2243 H 1 0PQ 0.0496
61
+ 49 H14 36.8658 42.9359 -4.2238 H 1 0PQ 0.0576
62
+ 50 H15 35.6257 41.2404 -2.0212 H 1 0PQ 0.0454
63
+ 51 H16 35.0213 42.8213 -2.6228 H 1 0PQ 0.0454
64
+ 52 H17 36.7447 44.8091 -2.4219 H 1 0PQ 0.0557
65
+ 53 H18 36.8837 41.2157 -0.1213 H 1 0PQ 0.0557
66
+ 54 H19 38.1301 45.9639 -0.7443 H 1 0PQ 0.0599
67
+ 55 H20 38.3487 42.3355 1.5129 H 1 0PQ 0.0599
68
+ 56 H21 38.9043 44.7215 1.2481 H 1 0PQ 0.0559
69
+ 57 H22 36.8146 39.6263 -3.3281 H 1 0PQ 0.1876
70
+ 58 H23 39.6973 39.1891 -2.9429 H 1 0PQ 0.0749
71
+ 59 H24 37.1583 37.6587 -2.4168 H 1 0PQ 0.0467
72
+ 60 H25 38.1021 38.6175 -1.2266 H 1 0PQ 0.0467
73
+ 61 H26 40.6192 37.6240 -1.0056 H 1 0PQ 0.0557
74
+ 62 H27 37.1002 35.4661 -2.0481 H 1 0PQ 0.0557
75
+ 63 H28 41.6543 35.5799 -0.1144 H 1 0PQ 0.0599
76
+ 64 H29 38.1239 33.4070 -1.1790 H 1 0PQ 0.0599
77
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78
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79
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80
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81
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82
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83
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84
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97
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142
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143
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144
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145
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146
+ @<TRIPOS>SUBSTRUCTURE
147
+ 1 0PQ 1
148
+
1os0/1os0_ligand.sdf ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1os0_ligand
2
+ -I-interpret-
3
+
4
+ 67 69 0 0 0 0 0 0 0 0999 V2000
5
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6
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7
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138
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139
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140
+ 34 67 1 0 0 0
141
+ M END
142
+ $$$$
1os0/1os0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1os0/1os0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ssq/1ssq_ligand.mol2 ADDED
@@ -0,0 +1,43 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ssq_ligand
7
+ 14 13 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 8.5940 42.5210 51.4640 N.4 1 CYS 0.2333
14
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15
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16
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17
+ 5 CB 8.6540 43.6030 49.2170 C.3 1 CYS 0.0457
18
+ 6 SG 9.6500 45.0180 49.8270 S.3 1 CYS -0.1708
19
+ 7 OXT 10.7150 41.4650 48.7250 O.co2 1 CYS -0.5642
20
+ 8 H1 7.6472 42.8456 51.5833 H 1 CYS 0.2010
21
+ 9 H2 9.2342 43.2164 51.8142 H 1 CYS 0.2010
22
+ 10 H3 8.7209 41.6605 51.9734 H 1 CYS 0.2010
23
+ 11 H4 8.1726 41.5176 49.6232 H 1 CYS 0.1032
24
+ 12 H5 7.5909 43.8785 49.2794 H 1 CYS 0.0448
25
+ 13 H6 8.9243 43.4196 48.1666 H 1 CYS 0.0448
26
+ 14 H7 10.6297 44.7887 49.7663 H 1 CYS 0.1019
27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
+ @<TRIPOS>SUBSTRUCTURE
42
+ 1 CYS 1
43
+
1ssq/1ssq_ligand.sdf ADDED
@@ -0,0 +1,35 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1ssq_ligand
2
+ -I-interpret-
3
+
4
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5
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6
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7
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8
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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55
+ 6 21 1 0 0 0
56
+ 8 22 1 0 0 0
57
+ 9 23 1 0 0 0
58
+ 10 24 1 0 0 0
59
+ 11 25 1 0 0 0
60
+ 17 26 1 0 0 0
61
+ 18 27 1 0 0 0
62
+ 19 28 1 0 0 0
63
+ 20 29 1 0 0 0
64
+ M END
65
+ $$$$
1td7/1td7_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,931 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N ASN A 1 9.105 18.579 11.585 1.00 0.00 N
3
+ ATOM 2 CA ASN A 1 7.876 19.178 11.077 1.00 0.00 C
4
+ ATOM 3 C ASN A 1 7.535 18.662 9.682 1.00 0.00 C
5
+ ATOM 4 CB ASN A 1 7.988 20.705 11.066 1.00 0.00 C
6
+ ATOM 5 O ASN A 1 6.735 19.269 8.969 1.00 0.00 O
7
+ ATOM 6 CG ASN A 1 7.000 21.355 10.117 1.00 0.00 C
8
+ ATOM 7 ND2 ASN A 1 7.119 22.666 9.945 1.00 0.00 N
9
+ ATOM 8 OD1 ASN A 1 6.137 20.685 9.546 1.00 0.00 O
10
+ ATOM 9 N LEU A 2 8.131 17.672 9.185 1.00 0.00 N
11
+ ATOM 10 CA LEU A 2 7.795 17.026 7.921 1.00 0.00 C
12
+ ATOM 11 C LEU A 2 6.296 16.764 7.826 1.00 0.00 C
13
+ ATOM 12 CB LEU A 2 8.565 15.711 7.770 1.00 0.00 C
14
+ ATOM 13 O LEU A 2 5.755 16.615 6.728 1.00 0.00 O
15
+ ATOM 14 CG LEU A 2 10.051 15.832 7.425 1.00 0.00 C
16
+ ATOM 15 CD1 LEU A 2 10.735 14.475 7.552 1.00 0.00 C
17
+ ATOM 16 CD2 LEU A 2 10.230 16.397 6.021 1.00 0.00 C
18
+ ATOM 17 N TYR A 3 5.697 17.023 9.040 1.00 0.00 N
19
+ ATOM 18 CA TYR A 3 4.255 16.808 9.063 1.00 0.00 C
20
+ ATOM 19 C TYR A 3 3.522 17.944 8.359 1.00 0.00 C
21
+ ATOM 20 CB TYR A 3 3.753 16.679 10.506 1.00 0.00 C
22
+ ATOM 21 O TYR A 3 2.580 17.707 7.599 1.00 0.00 O
23
+ ATOM 22 CG TYR A 3 2.295 16.305 10.610 1.00 0.00 C
24
+ ATOM 23 CD1 TYR A 3 1.870 15.001 10.369 1.00 0.00 C
25
+ ATOM 24 CD2 TYR A 3 1.338 17.256 10.949 1.00 0.00 C
26
+ ATOM 25 CE1 TYR A 3 0.527 14.653 10.463 1.00 0.00 C
27
+ ATOM 26 CE2 TYR A 3 -0.009 16.920 11.045 1.00 0.00 C
28
+ ATOM 27 OH TYR A 3 -1.734 15.277 10.895 1.00 0.00 O
29
+ ATOM 28 CZ TYR A 3 -0.403 15.617 10.801 1.00 0.00 C
30
+ ATOM 29 N GLN A 4 3.918 19.167 8.531 1.00 0.00 N
31
+ ATOM 30 CA GLN A 4 3.257 20.295 7.883 1.00 0.00 C
32
+ ATOM 31 C GLN A 4 3.507 20.289 6.378 1.00 0.00 C
33
+ ATOM 32 CB GLN A 4 3.734 21.617 8.488 1.00 0.00 C
34
+ ATOM 33 O GLN A 4 2.591 20.537 5.590 1.00 0.00 O
35
+ ATOM 34 CG GLN A 4 3.284 21.831 9.928 1.00 0.00 C
36
+ ATOM 35 CD GLN A 4 3.892 23.073 10.553 1.00 0.00 C
37
+ ATOM 36 NE2 GLN A 4 3.097 24.130 10.666 1.00 0.00 N
38
+ ATOM 37 OE1 GLN A 4 5.068 23.080 10.933 1.00 0.00 O
39
+ ATOM 38 N PHE A 5 4.694 19.954 6.007 1.00 0.00 N
40
+ ATOM 39 CA PHE A 5 4.995 19.820 4.587 1.00 0.00 C
41
+ ATOM 40 C PHE A 5 4.137 18.732 3.952 1.00 0.00 C
42
+ ATOM 41 CB PHE A 5 6.480 19.505 4.378 1.00 0.00 C
43
+ ATOM 42 O PHE A 5 3.540 18.944 2.894 1.00 0.00 O
44
+ ATOM 43 CG PHE A 5 6.893 19.463 2.931 1.00 0.00 C
45
+ ATOM 44 CD1 PHE A 5 6.251 20.254 1.986 1.00 0.00 C
46
+ ATOM 45 CD2 PHE A 5 7.926 18.631 2.516 1.00 0.00 C
47
+ ATOM 46 CE1 PHE A 5 6.632 20.217 0.647 1.00 0.00 C
48
+ ATOM 47 CE2 PHE A 5 8.311 18.588 1.179 1.00 0.00 C
49
+ ATOM 48 CZ PHE A 5 7.663 19.382 0.246 1.00 0.00 C
50
+ ATOM 49 N LYS A 6 3.977 17.645 4.664 1.00 0.00 N
51
+ ATOM 50 CA LYS A 6 3.141 16.554 4.172 1.00 0.00 C
52
+ ATOM 51 C LYS A 6 1.702 17.016 3.962 1.00 0.00 C
53
+ ATOM 52 CB LYS A 6 3.176 15.372 5.141 1.00 0.00 C
54
+ ATOM 53 O LYS A 6 1.078 16.684 2.952 1.00 0.00 O
55
+ ATOM 54 CG LYS A 6 4.524 14.668 5.210 1.00 0.00 C
56
+ ATOM 55 CD LYS A 6 4.541 13.599 6.295 1.00 0.00 C
57
+ ATOM 56 CE LYS A 6 5.930 12.998 6.466 1.00 0.00 C
58
+ ATOM 57 NZ LYS A 6 5.953 11.954 7.534 1.00 0.00 N
59
+ ATOM 58 N ASN A 7 1.237 17.792 4.945 1.00 0.00 N
60
+ ATOM 59 CA ASN A 7 -0.131 18.292 4.851 1.00 0.00 C
61
+ ATOM 60 C ASN A 7 -0.289 19.278 3.697 1.00 0.00 C
62
+ ATOM 61 CB ASN A 7 -0.555 18.943 6.169 1.00 0.00 C
63
+ ATOM 62 O ASN A 7 -1.325 19.297 3.030 1.00 0.00 O
64
+ ATOM 63 CG ASN A 7 -0.815 17.928 7.265 1.00 0.00 C
65
+ ATOM 64 ND2 ASN A 7 -0.730 18.370 8.514 1.00 0.00 N
66
+ ATOM 65 OD1 ASN A 7 -1.090 16.757 6.991 1.00 0.00 O
67
+ ATOM 66 N MET A 8 0.726 20.067 3.440 1.00 0.00 N
68
+ ATOM 67 CA MET A 8 0.655 21.009 2.328 1.00 0.00 C
69
+ ATOM 68 C MET A 8 0.625 20.274 0.991 1.00 0.00 C
70
+ ATOM 69 CB MET A 8 1.837 21.978 2.365 1.00 0.00 C
71
+ ATOM 70 O MET A 8 -0.129 20.645 0.091 1.00 0.00 O
72
+ ATOM 71 CG MET A 8 1.760 22.997 3.490 1.00 0.00 C
73
+ ATOM 72 SD MET A 8 3.048 24.297 3.353 1.00 0.00 S
74
+ ATOM 73 CE MET A 8 2.505 25.426 4.665 1.00 0.00 C
75
+ ATOM 74 N ILE A 9 1.442 19.202 0.880 1.00 0.00 N
76
+ ATOM 75 CA ILE A 9 1.424 18.390 -0.331 1.00 0.00 C
77
+ ATOM 76 C ILE A 9 0.028 17.807 -0.541 1.00 0.00 C
78
+ ATOM 77 CB ILE A 9 2.473 17.257 -0.269 1.00 0.00 C
79
+ ATOM 78 O ILE A 9 -0.511 17.853 -1.649 1.00 0.00 O
80
+ ATOM 79 CG1 ILE A 9 3.891 17.838 -0.326 1.00 0.00 C
81
+ ATOM 80 CG2 ILE A 9 2.249 16.250 -1.400 1.00 0.00 C
82
+ ATOM 81 CD1 ILE A 9 4.983 16.840 0.031 1.00 0.00 C
83
+ ATOM 82 N GLN A 10 -0.533 17.333 0.587 1.00 0.00 N
84
+ ATOM 83 CA GLN A 10 -1.845 16.698 0.500 1.00 0.00 C
85
+ ATOM 84 C GLN A 10 -2.918 17.705 0.097 1.00 0.00 C
86
+ ATOM 85 CB GLN A 10 -2.213 16.041 1.831 1.00 0.00 C
87
+ ATOM 86 O GLN A 10 -3.863 17.361 -0.615 1.00 0.00 O
88
+ ATOM 87 CG GLN A 10 -3.451 15.158 1.759 1.00 0.00 C
89
+ ATOM 88 CD GLN A 10 -3.266 13.961 0.848 1.00 0.00 C
90
+ ATOM 89 NE2 GLN A 10 -4.145 13.825 -0.140 1.00 0.00 N
91
+ ATOM 90 OE1 GLN A 10 -2.339 13.164 1.028 1.00 0.00 O
92
+ ATOM 91 N CYS A 11 -2.748 18.876 0.497 1.00 0.00 N
93
+ ATOM 92 CA CYS A 11 -3.693 19.933 0.154 1.00 0.00 C
94
+ ATOM 93 C CYS A 11 -3.640 20.250 -1.336 1.00 0.00 C
95
+ ATOM 94 CB CYS A 11 -3.402 21.196 0.964 1.00 0.00 C
96
+ ATOM 95 O CYS A 11 -4.671 20.509 -1.957 1.00 0.00 O
97
+ ATOM 96 SG CYS A 11 -4.492 22.581 0.570 1.00 0.00 S
98
+ ATOM 97 N THR A 12 -2.460 20.194 -1.985 1.00 0.00 N
99
+ ATOM 98 CA THR A 12 -2.263 20.641 -3.359 1.00 0.00 C
100
+ ATOM 99 C THR A 12 -2.346 19.465 -4.329 1.00 0.00 C
101
+ ATOM 100 CB THR A 12 -0.907 21.353 -3.527 1.00 0.00 C
102
+ ATOM 101 O THR A 12 -2.649 19.648 -5.510 1.00 0.00 O
103
+ ATOM 102 CG2 THR A 12 -0.883 22.673 -2.764 1.00 0.00 C
104
+ ATOM 103 OG1 THR A 12 0.135 20.506 -3.028 1.00 0.00 O
105
+ ATOM 104 N VAL A 13 -2.010 18.263 -3.819 1.00 0.00 N
106
+ ATOM 105 CA VAL A 13 -2.078 17.048 -4.626 1.00 0.00 C
107
+ ATOM 106 C VAL A 13 -2.966 16.018 -3.933 1.00 0.00 C
108
+ ATOM 107 CB VAL A 13 -0.674 16.457 -4.881 1.00 0.00 C
109
+ ATOM 108 O VAL A 13 -2.477 14.997 -3.442 1.00 0.00 O
110
+ ATOM 109 CG1 VAL A 13 -0.729 15.388 -5.971 1.00 0.00 C
111
+ ATOM 110 CG2 VAL A 13 0.309 17.562 -5.262 1.00 0.00 C
112
+ ATOM 111 N PRO A 14 -4.239 16.231 -3.908 1.00 0.00 N
113
+ ATOM 112 CA PRO A 14 -5.129 15.348 -3.150 1.00 0.00 C
114
+ ATOM 113 C PRO A 14 -5.216 13.945 -3.748 1.00 0.00 C
115
+ ATOM 114 CB PRO A 14 -6.482 16.059 -3.229 1.00 0.00 C
116
+ ATOM 115 O PRO A 14 -5.644 13.006 -3.071 1.00 0.00 O
117
+ ATOM 116 CG PRO A 14 -6.385 16.933 -4.438 1.00 0.00 C
118
+ ATOM 117 CD PRO A 14 -4.955 17.355 -4.608 1.00 0.00 C
119
+ ATOM 118 N SER A 15 -4.809 13.699 -4.906 1.00 0.00 N
120
+ ATOM 119 CA SER A 15 -4.988 12.435 -5.610 1.00 0.00 C
121
+ ATOM 120 C SER A 15 -3.835 11.477 -5.329 1.00 0.00 C
122
+ ATOM 121 CB SER A 15 -5.109 12.672 -7.116 1.00 0.00 C
123
+ ATOM 122 O SER A 15 -3.872 10.316 -5.739 1.00 0.00 O
124
+ ATOM 123 OG SER A 15 -3.967 13.348 -7.612 1.00 0.00 O
125
+ ATOM 124 N ARG A 16 -2.868 11.950 -4.622 1.00 0.00 N
126
+ ATOM 125 CA ARG A 16 -1.714 11.098 -4.356 1.00 0.00 C
127
+ ATOM 126 C ARG A 16 -1.254 11.234 -2.909 1.00 0.00 C
128
+ ATOM 127 CB ARG A 16 -0.563 11.437 -5.305 1.00 0.00 C
129
+ ATOM 128 O ARG A 16 -1.374 12.306 -2.312 1.00 0.00 O
130
+ ATOM 129 CG ARG A 16 -0.844 11.095 -6.761 1.00 0.00 C
131
+ ATOM 130 CD ARG A 16 0.403 11.231 -7.622 1.00 0.00 C
132
+ ATOM 131 NE ARG A 16 1.294 10.085 -7.467 1.00 0.00 N
133
+ ATOM 132 NH1 ARG A 16 0.328 8.842 -9.158 1.00 0.00 N
134
+ ATOM 133 NH2 ARG A 16 2.099 7.994 -7.973 1.00 0.00 N
135
+ ATOM 134 CZ ARG A 16 1.238 8.976 -8.200 1.00 0.00 C
136
+ ATOM 135 N SER A 17 -0.754 10.087 -2.456 1.00 0.00 N
137
+ ATOM 136 CA SER A 17 -0.216 10.106 -1.100 1.00 0.00 C
138
+ ATOM 137 C SER A 17 1.094 10.886 -1.035 1.00 0.00 C
139
+ ATOM 138 CB SER A 17 0.004 8.682 -0.589 1.00 0.00 C
140
+ ATOM 139 O SER A 17 1.904 10.826 -1.962 1.00 0.00 O
141
+ ATOM 140 OG SER A 17 0.715 8.691 0.636 1.00 0.00 O
142
+ ATOM 141 N TRP A 18 1.294 11.664 -0.035 1.00 0.00 N
143
+ ATOM 142 CA TRP A 18 2.561 12.352 0.184 1.00 0.00 C
144
+ ATOM 143 C TRP A 18 3.728 11.369 0.147 1.00 0.00 C
145
+ ATOM 144 CB TRP A 18 2.546 13.094 1.524 1.00 0.00 C
146
+ ATOM 145 O TRP A 18 4.845 11.738 -0.221 1.00 0.00 O
147
+ ATOM 146 CG TRP A 18 2.443 12.192 2.718 1.00 0.00 C
148
+ ATOM 147 CD1 TRP A 18 1.299 11.793 3.353 1.00 0.00 C
149
+ ATOM 148 CD2 TRP A 18 3.527 11.582 3.424 1.00 0.00 C
150
+ ATOM 149 CE2 TRP A 18 2.967 10.824 4.476 1.00 0.00 C
151
+ ATOM 150 CE3 TRP A 18 4.920 11.602 3.268 1.00 0.00 C
152
+ ATOM 151 NE1 TRP A 18 1.607 10.970 4.411 1.00 0.00 N
153
+ ATOM 152 CH2 TRP A 18 5.112 10.129 5.194 1.00 0.00 C
154
+ ATOM 153 CZ2 TRP A 18 3.753 10.092 5.370 1.00 0.00 C
155
+ ATOM 154 CZ3 TRP A 18 5.699 10.872 4.157 1.00 0.00 C
156
+ ATOM 155 N GLN A 19 3.487 10.089 0.532 1.00 0.00 N
157
+ ATOM 156 CA GLN A 19 4.531 9.071 0.587 1.00 0.00 C
158
+ ATOM 157 C GLN A 19 5.131 8.824 -0.793 1.00 0.00 C
159
+ ATOM 158 CB GLN A 19 3.978 7.766 1.161 1.00 0.00 C
160
+ ATOM 159 O GLN A 19 6.295 8.435 -0.910 1.00 0.00 O
161
+ ATOM 160 CG GLN A 19 3.686 7.824 2.654 1.00 0.00 C
162
+ ATOM 161 CD GLN A 19 2.259 8.239 2.957 1.00 0.00 C
163
+ ATOM 162 NE2 GLN A 19 1.792 7.921 4.160 1.00 0.00 N
164
+ ATOM 163 OE1 GLN A 19 1.581 8.840 2.118 1.00 0.00 O
165
+ ATOM 164 N ASP A 20 4.361 9.037 -1.779 1.00 0.00 N
166
+ ATOM 165 CA ASP A 20 4.830 8.809 -3.142 1.00 0.00 C
167
+ ATOM 166 C ASP A 20 5.968 9.761 -3.499 1.00 0.00 C
168
+ ATOM 167 CB ASP A 20 3.680 8.968 -4.139 1.00 0.00 C
169
+ ATOM 168 O ASP A 20 6.759 9.483 -4.402 1.00 0.00 O
170
+ ATOM 169 CG ASP A 20 2.652 7.854 -4.041 1.00 0.00 C
171
+ ATOM 170 OD1 ASP A 20 2.937 6.815 -3.406 1.00 0.00 O
172
+ ATOM 171 OD2 ASP A 20 1.548 8.015 -4.605 1.00 0.00 O
173
+ ATOM 172 N PHE A 21 6.107 10.831 -2.726 1.00 0.00 N
174
+ ATOM 173 CA PHE A 21 7.096 11.845 -3.071 1.00 0.00 C
175
+ ATOM 174 C PHE A 21 8.380 11.642 -2.277 1.00 0.00 C
176
+ ATOM 175 CB PHE A 21 6.540 13.250 -2.819 1.00 0.00 C
177
+ ATOM 176 O PHE A 21 9.434 12.165 -2.645 1.00 0.00 O
178
+ ATOM 177 CG PHE A 21 5.359 13.600 -3.684 1.00 0.00 C
179
+ ATOM 178 CD1 PHE A 21 5.543 14.163 -4.941 1.00 0.00 C
180
+ ATOM 179 CD2 PHE A 21 4.064 13.366 -3.240 1.00 0.00 C
181
+ ATOM 180 CE1 PHE A 21 4.453 14.488 -5.744 1.00 0.00 C
182
+ ATOM 181 CE2 PHE A 21 2.969 13.688 -4.037 1.00 0.00 C
183
+ ATOM 182 CZ PHE A 21 3.165 14.250 -5.288 1.00 0.00 C
184
+ ATOM 183 N ALA A 22 8.331 10.885 -1.222 1.00 0.00 N
185
+ ATOM 184 CA ALA A 22 9.436 10.791 -0.271 1.00 0.00 C
186
+ ATOM 185 C ALA A 22 10.588 9.972 -0.847 1.00 0.00 C
187
+ ATOM 186 CB ALA A 22 8.957 10.178 1.043 1.00 0.00 C
188
+ ATOM 187 O ALA A 22 11.730 10.092 -0.396 1.00 0.00 O
189
+ ATOM 188 N ASP A 23 10.416 9.120 -1.838 1.00 0.00 N
190
+ ATOM 189 CA ASP A 23 11.478 8.326 -2.448 1.00 0.00 C
191
+ ATOM 190 C ASP A 23 11.489 8.494 -3.964 1.00 0.00 C
192
+ ATOM 191 CB ASP A 23 11.319 6.848 -2.084 1.00 0.00 C
193
+ ATOM 192 O ASP A 23 11.761 7.542 -4.698 1.00 0.00 O
194
+ ATOM 193 CG ASP A 23 11.523 6.576 -0.603 1.00 0.00 C
195
+ ATOM 194 OD1 ASP A 23 12.468 7.133 -0.005 1.00 0.00 O
196
+ ATOM 195 OD2 ASP A 23 10.733 5.794 -0.031 1.00 0.00 O
197
+ ATOM 196 N TYR A 24 11.203 9.736 -4.349 1.00 0.00 N
198
+ ATOM 197 CA TYR A 24 11.099 10.060 -5.767 1.00 0.00 C
199
+ ATOM 198 C TYR A 24 12.371 10.734 -6.267 1.00 0.00 C
200
+ ATOM 199 CB TYR A 24 9.892 10.968 -6.025 1.00 0.00 C
201
+ ATOM 200 O TYR A 24 12.836 11.712 -5.677 1.00 0.00 O
202
+ ATOM 201 CG TYR A 24 9.644 11.246 -7.487 1.00 0.00 C
203
+ ATOM 202 CD1 TYR A 24 8.696 10.518 -8.204 1.00 0.00 C
204
+ ATOM 203 CD2 TYR A 24 10.356 12.237 -8.156 1.00 0.00 C
205
+ ATOM 204 CE1 TYR A 24 8.465 10.771 -9.552 1.00 0.00 C
206
+ ATOM 205 CE2 TYR A 24 10.133 12.497 -9.504 1.00 0.00 C
207
+ ATOM 206 OH TYR A 24 8.962 12.014 -11.526 1.00 0.00 O
208
+ ATOM 207 CZ TYR A 24 9.187 11.761 -10.192 1.00 0.00 C
209
+ ATOM 208 N GLY A 25 12.976 10.230 -7.360 1.00 0.00 N
210
+ ATOM 209 CA GLY A 25 14.135 10.807 -8.021 1.00 0.00 C
211
+ ATOM 210 C GLY A 25 15.367 10.853 -7.135 1.00 0.00 C
212
+ ATOM 211 O GLY A 25 15.533 10.011 -6.250 1.00 0.00 O
213
+ ATOM 212 N CYS A 26 16.178 11.791 -7.457 1.00 0.00 N
214
+ ATOM 213 CA CYS A 26 17.479 11.923 -6.810 1.00 0.00 C
215
+ ATOM 214 C CYS A 26 17.394 12.839 -5.595 1.00 0.00 C
216
+ ATOM 215 CB CYS A 26 18.515 12.463 -7.796 1.00 0.00 C
217
+ ATOM 216 O CYS A 26 18.212 12.737 -4.679 1.00 0.00 O
218
+ ATOM 217 SG CYS A 26 18.824 11.369 -9.200 1.00 0.00 S
219
+ ATOM 218 N TYR A 27 16.365 13.700 -5.538 1.00 0.00 N
220
+ ATOM 219 CA TYR A 27 16.386 14.775 -4.552 1.00 0.00 C
221
+ ATOM 220 C TYR A 27 15.218 14.648 -3.582 1.00 0.00 C
222
+ ATOM 221 CB TYR A 27 16.343 16.141 -5.245 1.00 0.00 C
223
+ ATOM 222 O TYR A 27 15.266 15.178 -2.470 1.00 0.00 O
224
+ ATOM 223 CG TYR A 27 17.675 16.581 -5.802 1.00 0.00 C
225
+ ATOM 224 CD1 TYR A 27 18.569 17.314 -5.025 1.00 0.00 C
226
+ ATOM 225 CD2 TYR A 27 18.042 16.266 -7.107 1.00 0.00 C
227
+ ATOM 226 CE1 TYR A 27 19.797 17.723 -5.535 1.00 0.00 C
228
+ ATOM 227 CE2 TYR A 27 19.266 16.670 -7.627 1.00 0.00 C
229
+ ATOM 228 OH TYR A 27 21.351 17.800 -7.344 1.00 0.00 O
230
+ ATOM 229 CZ TYR A 27 20.136 17.396 -6.834 1.00 0.00 C
231
+ ATOM 230 N CYS A 28 14.161 13.991 -3.949 1.00 0.00 N
232
+ ATOM 231 CA CYS A 28 13.037 13.860 -3.029 1.00 0.00 C
233
+ ATOM 232 C CYS A 28 13.331 12.822 -1.952 1.00 0.00 C
234
+ ATOM 233 CB CYS A 28 11.765 13.477 -3.785 1.00 0.00 C
235
+ ATOM 234 O CYS A 28 13.581 11.655 -2.261 1.00 0.00 O
236
+ ATOM 235 SG CYS A 28 11.284 14.672 -5.050 1.00 0.00 S
237
+ ATOM 236 N GLY A 29 13.400 13.270 -0.598 1.00 0.00 N
238
+ ATOM 237 CA GLY A 29 13.761 12.395 0.506 1.00 0.00 C
239
+ ATOM 238 C GLY A 29 15.114 12.724 1.110 1.00 0.00 C
240
+ ATOM 239 O GLY A 29 15.478 13.896 1.230 1.00 0.00 O
241
+ ATOM 240 N LYS A 30 15.814 11.966 1.848 1.00 0.00 N
242
+ ATOM 241 CA LYS A 30 16.894 12.259 2.786 1.00 0.00 C
243
+ ATOM 242 C LYS A 30 18.212 12.488 2.053 1.00 0.00 C
244
+ ATOM 243 CB LYS A 30 17.048 11.125 3.799 1.00 0.00 C
245
+ ATOM 244 O LYS A 30 19.159 13.034 2.623 1.00 0.00 O
246
+ ATOM 245 CG LYS A 30 15.945 11.077 4.847 1.00 0.00 C
247
+ ATOM 246 CD LYS A 30 16.202 9.987 5.879 1.00 0.00 C
248
+ ATOM 247 CE LYS A 30 15.102 9.941 6.931 1.00 0.00 C
249
+ ATOM 248 NZ LYS A 30 15.327 8.845 7.921 1.00 0.00 N
250
+ ATOM 249 N GLY A 31 18.168 12.797 0.830 1.00 0.00 N
251
+ ATOM 250 CA GLY A 31 19.401 12.854 0.060 1.00 0.00 C
252
+ ATOM 251 C GLY A 31 19.211 13.442 -1.326 1.00 0.00 C
253
+ ATOM 252 O GLY A 31 18.111 13.873 -1.678 1.00 0.00 O
254
+ ATOM 253 N GLY A 32 20.369 14.168 -1.947 1.00 0.00 N
255
+ ATOM 254 CA GLY A 32 20.394 14.328 -3.393 1.00 0.00 C
256
+ ATOM 255 C GLY A 32 21.734 14.807 -3.918 1.00 0.00 C
257
+ ATOM 256 O GLY A 32 22.423 15.586 -3.257 1.00 0.00 O
258
+ ATOM 257 N SER A 33 22.179 14.219 -4.807 1.00 0.00 N
259
+ ATOM 258 CA SER A 33 23.301 14.500 -5.697 1.00 0.00 C
260
+ ATOM 259 C SER A 33 22.980 14.107 -7.135 1.00 0.00 C
261
+ ATOM 260 CB SER A 33 24.556 13.765 -5.226 1.00 0.00 C
262
+ ATOM 261 O SER A 33 21.962 13.462 -7.395 1.00 0.00 O
263
+ ATOM 262 OG SER A 33 24.382 12.361 -5.323 1.00 0.00 O
264
+ ATOM 263 N GLY A 34 23.612 14.768 -8.027 1.00 0.00 N
265
+ ATOM 264 CA GLY A 34 23.417 14.475 -9.438 1.00 0.00 C
266
+ ATOM 265 C GLY A 34 22.389 15.376 -10.097 1.00 0.00 C
267
+ ATOM 266 O GLY A 34 22.090 16.459 -9.592 1.00 0.00 O
268
+ ATOM 267 N THR A 35 21.986 14.968 -11.313 1.00 0.00 N
269
+ ATOM 268 CA THR A 35 21.021 15.718 -12.109 1.00 0.00 C
270
+ ATOM 269 C THR A 35 19.598 15.247 -11.818 1.00 0.00 C
271
+ ATOM 270 CB THR A 35 21.311 15.581 -13.615 1.00 0.00 C
272
+ ATOM 271 O THR A 35 19.328 14.045 -11.798 1.00 0.00 O
273
+ ATOM 272 CG2 THR A 35 20.336 16.412 -14.442 1.00 0.00 C
274
+ ATOM 273 OG1 THR A 35 22.647 16.027 -13.880 1.00 0.00 O
275
+ ATOM 274 N PRO A 36 18.724 16.206 -11.445 1.00 0.00 N
276
+ ATOM 275 CA PRO A 36 17.334 15.779 -11.276 1.00 0.00 C
277
+ ATOM 276 C PRO A 36 16.823 14.950 -12.453 1.00 0.00 C
278
+ ATOM 277 CB PRO A 36 16.569 17.101 -11.167 1.00 0.00 C
279
+ ATOM 278 O PRO A 36 17.105 15.274 -13.608 1.00 0.00 O
280
+ ATOM 279 CG PRO A 36 17.581 18.088 -10.679 1.00 0.00 C
281
+ ATOM 280 CD PRO A 36 18.917 17.729 -11.263 1.00 0.00 C
282
+ ATOM 281 N VAL A 37 16.074 13.896 -12.184 1.00 0.00 N
283
+ ATOM 282 CA VAL A 37 15.657 12.945 -13.210 1.00 0.00 C
284
+ ATOM 283 C VAL A 37 14.488 13.521 -14.004 1.00 0.00 C
285
+ ATOM 284 CB VAL A 37 15.266 11.582 -12.597 1.00 0.00 C
286
+ ATOM 285 O VAL A 37 14.229 13.100 -15.134 1.00 0.00 O
287
+ ATOM 286 CG1 VAL A 37 16.481 10.904 -11.966 1.00 0.00 C
288
+ ATOM 287 CG2 VAL A 37 14.155 11.763 -11.563 1.00 0.00 C
289
+ ATOM 288 N ASP A 38 13.696 14.394 -13.483 1.00 0.00 N
290
+ ATOM 289 CA ASP A 38 12.590 15.066 -14.158 1.00 0.00 C
291
+ ATOM 290 C ASP A 38 12.135 16.295 -13.374 1.00 0.00 C
292
+ ATOM 291 CB ASP A 38 11.417 14.105 -14.356 1.00 0.00 C
293
+ ATOM 292 O ASP A 38 12.768 16.680 -12.389 1.00 0.00 O
294
+ ATOM 293 CG ASP A 38 10.840 13.595 -13.047 1.00 0.00 C
295
+ ATOM 294 OD1 ASP A 38 11.173 14.149 -11.978 1.00 0.00 O
296
+ ATOM 295 OD2 ASP A 38 10.049 12.628 -13.086 1.00 0.00 O
297
+ ATOM 296 N ASP A 39 11.039 16.965 -13.801 1.00 0.00 N
298
+ ATOM 297 CA ASP A 39 10.577 18.224 -13.226 1.00 0.00 C
299
+ ATOM 298 C ASP A 39 10.173 18.046 -11.764 1.00 0.00 C
300
+ ATOM 299 CB ASP A 39 9.401 18.782 -14.032 1.00 0.00 C
301
+ ATOM 300 O ASP A 39 10.423 18.923 -10.934 1.00 0.00 O
302
+ ATOM 301 CG ASP A 39 9.825 19.384 -15.360 1.00 0.00 C
303
+ ATOM 302 OD1 ASP A 39 11.038 19.597 -15.573 1.00 0.00 O
304
+ ATOM 303 OD2 ASP A 39 8.938 19.650 -16.200 1.00 0.00 O
305
+ ATOM 304 N LEU A 40 9.605 16.940 -11.459 1.00 0.00 N
306
+ ATOM 305 CA LEU A 40 9.188 16.677 -10.085 1.00 0.00 C
307
+ ATOM 306 C LEU A 40 10.398 16.548 -9.165 1.00 0.00 C
308
+ ATOM 307 CB LEU A 40 8.341 15.404 -10.016 1.00 0.00 C
309
+ ATOM 308 O LEU A 40 10.402 17.091 -8.059 1.00 0.00 O
310
+ ATOM 309 CG LEU A 40 7.813 15.014 -8.634 1.00 0.00 C
311
+ ATOM 310 CD1 LEU A 40 7.036 16.173 -8.019 1.00 0.00 C
312
+ ATOM 311 CD2 LEU A 40 6.941 13.768 -8.727 1.00 0.00 C
313
+ ATOM 312 N ASP A 41 11.423 15.832 -9.633 1.00 0.00 N
314
+ ATOM 313 CA ASP A 41 12.669 15.719 -8.883 1.00 0.00 C
315
+ ATOM 314 C ASP A 41 13.331 17.084 -8.709 1.00 0.00 C
316
+ ATOM 315 CB ASP A 41 13.631 14.754 -9.581 1.00 0.00 C
317
+ ATOM 316 O ASP A 41 13.944 17.356 -7.675 1.00 0.00 O
318
+ ATOM 317 CG ASP A 41 14.802 14.348 -8.706 1.00 0.00 C
319
+ ATOM 318 OD1 ASP A 41 14.686 14.410 -7.462 1.00 0.00 O
320
+ ATOM 319 OD2 ASP A 41 15.854 13.965 -9.263 1.00 0.00 O
321
+ ATOM 320 N ARG A 42 13.200 17.979 -9.740 1.00 0.00 N
322
+ ATOM 321 CA ARG A 42 13.747 19.329 -9.659 1.00 0.00 C
323
+ ATOM 322 C ARG A 42 13.038 20.142 -8.580 1.00 0.00 C
324
+ ATOM 323 CB ARG A 42 13.631 20.040 -11.009 1.00 0.00 C
325
+ ATOM 324 O ARG A 42 13.658 20.978 -7.918 1.00 0.00 O
326
+ ATOM 325 CG ARG A 42 14.288 21.410 -11.043 1.00 0.00 C
327
+ ATOM 326 CD ARG A 42 14.289 22.000 -12.447 1.00 0.00 C
328
+ ATOM 327 NE ARG A 42 15.190 21.274 -13.337 1.00 0.00 N
329
+ ATOM 328 NH1 ARG A 42 16.968 22.723 -13.059 1.00 0.00 N
330
+ ATOM 329 NH2 ARG A 42 17.174 20.898 -14.432 1.00 0.00 N
331
+ ATOM 330 CZ ARG A 42 16.442 21.633 -13.607 1.00 0.00 C
332
+ ATOM 331 N CYS A 43 11.732 19.858 -8.408 1.00 0.00 N
333
+ ATOM 332 CA CYS A 43 11.017 20.512 -7.317 1.00 0.00 C
334
+ ATOM 333 C CYS A 43 11.674 20.209 -5.976 1.00 0.00 C
335
+ ATOM 334 CB CYS A 43 9.555 20.068 -7.292 1.00 0.00 C
336
+ ATOM 335 O CYS A 43 11.814 21.097 -5.133 1.00 0.00 O
337
+ ATOM 336 SG CYS A 43 8.624 20.546 -8.763 1.00 0.00 S
338
+ ATOM 337 N CYS A 44 12.135 19.021 -5.823 1.00 0.00 N
339
+ ATOM 338 CA CYS A 44 12.768 18.601 -4.578 1.00 0.00 C
340
+ ATOM 339 C CYS A 44 14.150 19.227 -4.431 1.00 0.00 C
341
+ ATOM 340 CB CYS A 44 12.879 17.078 -4.520 1.00 0.00 C
342
+ ATOM 341 O CYS A 44 14.557 19.592 -3.327 1.00 0.00 O
343
+ ATOM 342 SG CYS A 44 11.289 16.240 -4.334 1.00 0.00 S
344
+ ATOM 343 N GLN A 45 14.894 19.307 -5.536 1.00 0.00 N
345
+ ATOM 344 CA GLN A 45 16.193 19.973 -5.510 1.00 0.00 C
346
+ ATOM 345 C GLN A 45 16.058 21.424 -5.057 1.00 0.00 C
347
+ ATOM 346 CB GLN A 45 16.855 19.913 -6.887 1.00 0.00 C
348
+ ATOM 347 O GLN A 45 16.832 21.893 -4.219 1.00 0.00 O
349
+ ATOM 348 CG GLN A 45 18.238 20.548 -6.934 1.00 0.00 C
350
+ ATOM 349 CD GLN A 45 18.801 20.626 -8.340 1.00 0.00 C
351
+ ATOM 350 NE2 GLN A 45 20.000 20.085 -8.528 1.00 0.00 N
352
+ ATOM 351 OE1 GLN A 45 18.164 21.166 -9.250 1.00 0.00 O
353
+ ATOM 352 N VAL A 46 15.049 22.075 -5.623 1.00 0.00 N
354
+ ATOM 353 CA VAL A 46 14.797 23.471 -5.277 1.00 0.00 C
355
+ ATOM 354 C VAL A 46 14.379 23.574 -3.812 1.00 0.00 C
356
+ ATOM 355 CB VAL A 46 13.714 24.094 -6.185 1.00 0.00 C
357
+ ATOM 356 O VAL A 46 14.829 24.468 -3.093 1.00 0.00 O
358
+ ATOM 357 CG1 VAL A 46 13.295 25.467 -5.662 1.00 0.00 C
359
+ ATOM 358 CG2 VAL A 46 14.220 24.199 -7.623 1.00 0.00 C
360
+ ATOM 359 N HIS A 47 13.588 22.608 -3.325 1.00 0.00 N
361
+ ATOM 360 CA HIS A 47 13.153 22.595 -1.933 1.00 0.00 C
362
+ ATOM 361 C HIS A 47 14.334 22.391 -0.989 1.00 0.00 C
363
+ ATOM 362 CB HIS A 47 12.106 21.504 -1.709 1.00 0.00 C
364
+ ATOM 363 O HIS A 47 14.426 23.052 0.048 1.00 0.00 O
365
+ ATOM 364 CG HIS A 47 11.630 21.411 -0.294 1.00 0.00 C
366
+ ATOM 365 CD2 HIS A 47 10.768 22.184 0.406 1.00 0.00 C
367
+ ATOM 366 ND1 HIS A 47 12.054 20.425 0.571 1.00 0.00 N
368
+ ATOM 367 CE1 HIS A 47 11.470 20.597 1.745 1.00 0.00 C
369
+ ATOM 368 NE2 HIS A 47 10.685 21.658 1.672 1.00 0.00 N
370
+ ATOM 369 N ASP A 48 15.269 21.430 -1.312 1.00 0.00 N
371
+ ATOM 370 CA ASP A 48 16.449 21.164 -0.494 1.00 0.00 C
372
+ ATOM 371 C ASP A 48 17.339 22.401 -0.398 1.00 0.00 C
373
+ ATOM 372 CB ASP A 48 17.243 19.987 -1.065 1.00 0.00 C
374
+ ATOM 373 O ASP A 48 17.843 22.726 0.679 1.00 0.00 O
375
+ ATOM 374 CG ASP A 48 16.557 18.650 -0.852 1.00 0.00 C
376
+ ATOM 375 OD1 ASP A 48 15.585 18.580 -0.068 1.00 0.00 O
377
+ ATOM 376 OD2 ASP A 48 16.993 17.656 -1.472 1.00 0.00 O
378
+ ATOM 377 N ASN A 49 17.501 23.055 -1.550 1.00 0.00 N
379
+ ATOM 378 CA ASN A 49 18.296 24.279 -1.569 1.00 0.00 C
380
+ ATOM 379 C ASN A 49 17.652 25.380 -0.733 1.00 0.00 C
381
+ ATOM 380 CB ASN A 49 18.509 24.758 -3.006 1.00 0.00 C
382
+ ATOM 381 O ASN A 49 18.348 26.148 -0.067 1.00 0.00 O
383
+ ATOM 382 CG ASN A 49 19.477 23.882 -3.777 1.00 0.00 C
384
+ ATOM 383 ND2 ASN A 49 19.444 23.983 -5.100 1.00 0.00 N
385
+ ATOM 384 OD1 ASN A 49 20.249 23.120 -3.187 1.00 0.00 O
386
+ ATOM 385 N CYS A 50 16.356 25.408 -0.796 1.00 0.00 N
387
+ ATOM 386 CA CYS A 50 15.609 26.380 -0.005 1.00 0.00 C
388
+ ATOM 387 C CYS A 50 15.817 26.145 1.486 1.00 0.00 C
389
+ ATOM 388 CB CYS A 50 14.119 26.310 -0.339 1.00 0.00 C
390
+ ATOM 389 O CYS A 50 16.033 27.092 2.245 1.00 0.00 O
391
+ ATOM 390 SG CYS A 50 13.138 27.614 0.436 1.00 0.00 S
392
+ ATOM 391 N TYR A 51 15.805 24.921 1.957 1.00 0.00 N
393
+ ATOM 392 CA TYR A 51 16.089 24.579 3.347 1.00 0.00 C
394
+ ATOM 393 C TYR A 51 17.514 24.966 3.724 1.00 0.00 C
395
+ ATOM 394 CB TYR A 51 15.873 23.082 3.588 1.00 0.00 C
396
+ ATOM 395 O TYR A 51 17.753 25.498 4.811 1.00 0.00 O
397
+ ATOM 396 CG TYR A 51 14.466 22.731 4.007 1.00 0.00 C
398
+ ATOM 397 CD1 TYR A 51 13.394 23.559 3.681 1.00 0.00 C
399
+ ATOM 398 CD2 TYR A 51 14.205 21.572 4.730 1.00 0.00 C
400
+ ATOM 399 CE1 TYR A 51 12.096 23.241 4.066 1.00 0.00 C
401
+ ATOM 400 CE2 TYR A 51 12.911 21.244 5.120 1.00 0.00 C
402
+ ATOM 401 OH TYR A 51 10.582 21.763 5.168 1.00 0.00 O
403
+ ATOM 402 CZ TYR A 51 11.865 22.083 4.784 1.00 0.00 C
404
+ ATOM 403 N ASN A 52 18.459 24.690 2.801 1.00 0.00 N
405
+ ATOM 404 CA ASN A 52 19.842 25.086 3.038 1.00 0.00 C
406
+ ATOM 405 C ASN A 52 19.967 26.594 3.238 1.00 0.00 C
407
+ ATOM 406 CB ASN A 52 20.738 24.628 1.886 1.00 0.00 C
408
+ ATOM 407 O ASN A 52 20.710 27.051 4.107 1.00 0.00 O
409
+ ATOM 408 CG ASN A 52 20.940 23.125 1.866 1.00 0.00 C
410
+ ATOM 409 ND2 ASN A 52 21.339 22.596 0.716 1.00 0.00 N
411
+ ATOM 410 OD1 ASN A 52 20.740 22.446 2.877 1.00 0.00 O
412
+ ATOM 411 N GLU A 53 19.197 27.350 2.447 1.00 0.00 N
413
+ ATOM 412 CA GLU A 53 19.204 28.803 2.580 1.00 0.00 C
414
+ ATOM 413 C GLU A 53 18.584 29.239 3.905 1.00 0.00 C
415
+ ATOM 414 CB GLU A 53 18.460 29.454 1.411 1.00 0.00 C
416
+ ATOM 415 O GLU A 53 19.078 30.164 4.552 1.00 0.00 O
417
+ ATOM 416 CG GLU A 53 19.209 29.381 0.088 1.00 0.00 C
418
+ ATOM 417 CD GLU A 53 18.405 29.917 -1.086 1.00 0.00 C
419
+ ATOM 418 OE1 GLU A 53 17.338 30.530 -0.862 1.00 0.00 O
420
+ ATOM 419 OE2 GLU A 53 18.846 29.720 -2.241 1.00 0.00 O
421
+ ATOM 420 N ALA A 54 17.529 28.577 4.260 1.00 0.00 N
422
+ ATOM 421 CA ALA A 54 16.870 28.920 5.517 1.00 0.00 C
423
+ ATOM 422 C ALA A 54 17.804 28.702 6.704 1.00 0.00 C
424
+ ATOM 423 CB ALA A 54 15.595 28.097 5.691 1.00 0.00 C
425
+ ATOM 424 O ALA A 54 17.698 29.393 7.720 1.00 0.00 O
426
+ ATOM 425 N GLU A 55 18.725 27.734 6.605 1.00 0.00 N
427
+ ATOM 426 CA GLU A 55 19.659 27.438 7.687 1.00 0.00 C
428
+ ATOM 427 C GLU A 55 20.593 28.616 7.948 1.00 0.00 C
429
+ ATOM 428 CB GLU A 55 20.472 26.181 7.368 1.00 0.00 C
430
+ ATOM 429 O GLU A 55 21.206 28.705 9.014 1.00 0.00 O
431
+ ATOM 430 CG GLU A 55 19.682 24.887 7.500 1.00 0.00 C
432
+ ATOM 431 CD GLU A 55 20.486 23.653 7.125 1.00 0.00 C
433
+ ATOM 432 OE1 GLU A 55 21.637 23.797 6.658 1.00 0.00 O
434
+ ATOM 433 OE2 GLU A 55 19.959 22.531 7.300 1.00 0.00 O
435
+ ATOM 434 N ASN A 56 20.711 29.462 7.002 1.00 0.00 N
436
+ ATOM 435 CA ASN A 56 21.533 30.653 7.187 1.00 0.00 C
437
+ ATOM 436 C ASN A 56 20.858 31.662 8.113 1.00 0.00 C
438
+ ATOM 437 CB ASN A 56 21.852 31.301 5.838 1.00 0.00 C
439
+ ATOM 438 O ASN A 56 21.477 32.645 8.523 1.00 0.00 O
440
+ ATOM 439 CG ASN A 56 22.738 30.432 4.968 1.00 0.00 C
441
+ ATOM 440 ND2 ASN A 56 22.531 30.497 3.658 1.00 0.00 N
442
+ ATOM 441 OD1 ASN A 56 23.601 29.705 5.469 1.00 0.00 O
443
+ ATOM 442 N ILE A 57 19.607 31.494 8.366 1.00 0.00 N
444
+ ATOM 443 CA ILE A 57 18.934 32.275 9.398 1.00 0.00 C
445
+ ATOM 444 C ILE A 57 19.364 31.785 10.779 1.00 0.00 C
446
+ ATOM 445 CB ILE A 57 17.398 32.198 9.255 1.00 0.00 C
447
+ ATOM 446 O ILE A 57 19.352 30.582 11.048 1.00 0.00 O
448
+ ATOM 447 CG1 ILE A 57 16.963 32.713 7.878 1.00 0.00 C
449
+ ATOM 448 CG2 ILE A 57 16.711 32.984 10.376 1.00 0.00 C
450
+ ATOM 449 CD1 ILE A 57 15.522 32.376 7.518 1.00 0.00 C
451
+ ATOM 450 N SER A 58 19.963 32.713 11.517 1.00 0.00 N
452
+ ATOM 451 CA SER A 58 20.549 32.332 12.799 1.00 0.00 C
453
+ ATOM 452 C SER A 58 19.606 31.433 13.591 1.00 0.00 C
454
+ ATOM 453 CB SER A 58 20.893 33.574 13.621 1.00 0.00 C
455
+ ATOM 454 O SER A 58 18.448 31.785 13.817 1.00 0.00 O
456
+ ATOM 455 OG SER A 58 21.574 33.217 14.811 1.00 0.00 O
457
+ ATOM 456 N GLY A 59 20.128 30.281 13.892 1.00 0.00 N
458
+ ATOM 457 CA GLY A 59 19.427 29.341 14.751 1.00 0.00 C
459
+ ATOM 458 C GLY A 59 18.327 28.581 14.033 1.00 0.00 C
460
+ ATOM 459 O GLY A 59 17.568 27.839 14.660 1.00 0.00 O
461
+ ATOM 460 N CYS A 60 18.227 28.721 12.789 1.00 0.00 N
462
+ ATOM 461 CA CYS A 60 17.133 28.064 12.084 1.00 0.00 C
463
+ ATOM 462 C CYS A 60 17.476 26.610 11.780 1.00 0.00 C
464
+ ATOM 463 CB CYS A 60 16.809 28.803 10.786 1.00 0.00 C
465
+ ATOM 464 O CYS A 60 18.538 26.321 11.224 1.00 0.00 O
466
+ ATOM 465 SG CYS A 60 15.277 28.258 10.001 1.00 0.00 S
467
+ ATOM 466 N ARG A 61 16.681 25.763 12.201 1.00 0.00 N
468
+ ATOM 467 CA ARG A 61 16.710 24.340 11.879 1.00 0.00 C
469
+ ATOM 468 C ARG A 61 15.459 23.927 11.112 1.00 0.00 C
470
+ ATOM 469 CB ARG A 61 16.843 23.503 13.154 1.00 0.00 C
471
+ ATOM 470 O ARG A 61 14.445 23.565 11.714 1.00 0.00 O
472
+ ATOM 471 CG ARG A 61 18.144 23.731 13.907 1.00 0.00 C
473
+ ATOM 472 CD ARG A 61 18.233 22.862 15.153 1.00 0.00 C
474
+ ATOM 473 NE ARG A 61 18.512 21.468 14.819 1.00 0.00 N
475
+ ATOM 474 NH1 ARG A 61 18.103 20.661 16.945 1.00 0.00 N
476
+ ATOM 475 NH2 ARG A 61 18.718 19.225 15.266 1.00 0.00 N
477
+ ATOM 476 CZ ARG A 61 18.443 20.454 15.677 1.00 0.00 C
478
+ ATOM 477 N PRO A 62 15.584 24.019 9.779 1.00 0.00 N
479
+ ATOM 478 CA PRO A 62 14.372 23.923 8.963 1.00 0.00 C
480
+ ATOM 479 C PRO A 62 13.635 22.600 9.151 1.00 0.00 C
481
+ ATOM 480 CB PRO A 62 14.901 24.054 7.532 1.00 0.00 C
482
+ ATOM 481 O PRO A 62 12.401 22.569 9.140 1.00 0.00 O
483
+ ATOM 482 CG PRO A 62 16.155 24.856 7.659 1.00 0.00 C
484
+ ATOM 483 CD PRO A 62 16.799 24.528 8.975 1.00 0.00 C
485
+ ATOM 484 N TYR A 63 14.294 21.519 9.384 1.00 0.00 N
486
+ ATOM 485 CA TYR A 63 13.682 20.201 9.506 1.00 0.00 C
487
+ ATOM 486 C TYR A 63 12.836 20.106 10.770 1.00 0.00 C
488
+ ATOM 487 CB TYR A 63 14.756 19.108 9.514 1.00 0.00 C
489
+ ATOM 488 O TYR A 63 11.990 19.217 10.894 1.00 0.00 O
490
+ ATOM 489 CG TYR A 63 15.445 18.925 8.184 1.00 0.00 C
491
+ ATOM 490 CD1 TYR A 63 14.811 18.267 7.133 1.00 0.00 C
492
+ ATOM 491 CD2 TYR A 63 16.733 19.409 7.975 1.00 0.00 C
493
+ ATOM 492 CE1 TYR A 63 15.443 18.094 5.906 1.00 0.00 C
494
+ ATOM 493 CE2 TYR A 63 17.374 19.241 6.752 1.00 0.00 C
495
+ ATOM 494 OH TYR A 63 17.352 18.416 4.512 1.00 0.00 O
496
+ ATOM 495 CZ TYR A 63 16.722 18.584 5.725 1.00 0.00 C
497
+ ATOM 496 N PHE A 64 13.036 20.987 11.713 1.00 0.00 N
498
+ ATOM 497 CA PHE A 64 12.358 20.903 13.000 1.00 0.00 C
499
+ ATOM 498 C PHE A 64 11.511 22.145 13.248 1.00 0.00 C
500
+ ATOM 499 CB PHE A 64 13.375 20.726 14.134 1.00 0.00 C
501
+ ATOM 500 O PHE A 64 10.851 22.256 14.284 1.00 0.00 O
502
+ ATOM 501 CG PHE A 64 14.217 19.487 14.005 1.00 0.00 C
503
+ ATOM 502 CD1 PHE A 64 13.686 18.235 14.296 1.00 0.00 C
504
+ ATOM 503 CD2 PHE A 64 15.541 19.570 13.594 1.00 0.00 C
505
+ ATOM 504 CE1 PHE A 64 14.464 17.085 14.179 1.00 0.00 C
506
+ ATOM 505 CE2 PHE A 64 16.323 18.426 13.475 1.00 0.00 C
507
+ ATOM 506 CZ PHE A 64 15.783 17.184 13.768 1.00 0.00 C
508
+ ATOM 507 N LYS A 65 11.622 23.087 12.301 1.00 0.00 N
509
+ ATOM 508 CA LYS A 65 10.901 24.342 12.497 1.00 0.00 C
510
+ ATOM 509 C LYS A 65 9.422 24.184 12.157 1.00 0.00 C
511
+ ATOM 510 CB LYS A 65 11.518 25.454 11.645 1.00 0.00 C
512
+ ATOM 511 O LYS A 65 9.075 23.726 11.067 1.00 0.00 O
513
+ ATOM 512 CG LYS A 65 10.945 26.835 11.923 1.00 0.00 C
514
+ ATOM 513 CD LYS A 65 11.219 27.278 13.355 1.00 0.00 C
515
+ ATOM 514 CE LYS A 65 10.675 28.674 13.623 1.00 0.00 C
516
+ ATOM 515 NZ LYS A 65 10.835 29.065 15.056 1.00 0.00 N
517
+ ATOM 516 N THR A 66 8.549 24.484 13.163 1.00 0.00 N
518
+ ATOM 517 CA THR A 66 7.115 24.539 12.898 1.00 0.00 C
519
+ ATOM 518 C THR A 66 6.707 25.928 12.418 1.00 0.00 C
520
+ ATOM 519 CB THR A 66 6.301 24.165 14.151 1.00 0.00 C
521
+ ATOM 520 O THR A 66 7.385 26.915 12.707 1.00 0.00 O
522
+ ATOM 521 CG2 THR A 66 6.642 22.758 14.630 1.00 0.00 C
523
+ ATOM 522 OG1 THR A 66 6.592 25.098 15.198 1.00 0.00 O
524
+ ATOM 523 N TYR A 67 5.642 26.075 11.676 1.00 0.00 N
525
+ ATOM 524 CA TYR A 67 5.152 27.336 11.132 1.00 0.00 C
526
+ ATOM 525 C TYR A 67 3.630 27.342 11.051 1.00 0.00 C
527
+ ATOM 526 CB TYR A 67 5.749 27.593 9.745 1.00 0.00 C
528
+ ATOM 527 O TYR A 67 2.995 26.287 11.123 1.00 0.00 O
529
+ ATOM 528 CG TYR A 67 5.639 26.413 8.810 1.00 0.00 C
530
+ ATOM 529 CD1 TYR A 67 6.742 25.606 8.542 1.00 0.00 C
531
+ ATOM 530 CD2 TYR A 67 4.432 26.106 8.191 1.00 0.00 C
532
+ ATOM 531 CE1 TYR A 67 6.646 24.520 7.679 1.00 0.00 C
533
+ ATOM 532 CE2 TYR A 67 4.325 25.021 7.326 1.00 0.00 C
534
+ ATOM 533 OH TYR A 67 5.334 23.161 6.222 1.00 0.00 O
535
+ ATOM 534 CZ TYR A 67 5.434 24.235 7.077 1.00 0.00 C
536
+ ATOM 535 N SER A 68 3.043 28.494 10.975 1.00 0.00 N
537
+ ATOM 536 CA SER A 68 1.609 28.699 10.800 1.00 0.00 C
538
+ ATOM 537 C SER A 68 1.254 28.895 9.330 1.00 0.00 C
539
+ ATOM 538 CB SER A 68 1.136 29.905 11.612 1.00 0.00 C
540
+ ATOM 539 O SER A 68 1.925 29.646 8.619 1.00 0.00 O
541
+ ATOM 540 OG SER A 68 1.337 29.688 12.998 1.00 0.00 O
542
+ ATOM 541 N TYR A 69 0.209 28.231 8.836 1.00 0.00 N
543
+ ATOM 542 CA TYR A 69 -0.234 28.314 7.449 1.00 0.00 C
544
+ ATOM 543 C TYR A 69 -1.700 27.919 7.319 1.00 0.00 C
545
+ ATOM 544 CB TYR A 69 0.629 27.420 6.554 1.00 0.00 C
546
+ ATOM 545 O TYR A 69 -2.294 27.395 8.264 1.00 0.00 O
547
+ ATOM 546 CG TYR A 69 0.308 25.950 6.675 1.00 0.00 C
548
+ ATOM 547 CD1 TYR A 69 0.715 25.218 7.788 1.00 0.00 C
549
+ ATOM 548 CD2 TYR A 69 -0.401 25.290 5.677 1.00 0.00 C
550
+ ATOM 549 CE1 TYR A 69 0.424 23.862 7.903 1.00 0.00 C
551
+ ATOM 550 CE2 TYR A 69 -0.698 23.935 5.782 1.00 0.00 C
552
+ ATOM 551 OH TYR A 69 -0.573 21.890 7.006 1.00 0.00 O
553
+ ATOM 552 CZ TYR A 69 -0.282 23.231 6.897 1.00 0.00 C
554
+ ATOM 553 N GLU A 70 -2.274 28.145 6.270 1.00 0.00 N
555
+ ATOM 554 CA GLU A 70 -3.645 27.748 5.962 1.00 0.00 C
556
+ ATOM 555 C GLU A 70 -3.745 27.158 4.558 1.00 0.00 C
557
+ ATOM 556 CB GLU A 70 -4.594 28.941 6.100 1.00 0.00 C
558
+ ATOM 557 O GLU A 70 -2.970 27.518 3.670 1.00 0.00 O
559
+ ATOM 558 CG GLU A 70 -5.007 29.557 4.771 1.00 0.00 C
560
+ ATOM 559 CD GLU A 70 -6.001 30.697 4.919 1.00 0.00 C
561
+ ATOM 560 OE1 GLU A 70 -6.302 31.094 6.068 1.00 0.00 O
562
+ ATOM 561 OE2 GLU A 70 -6.484 31.196 3.879 1.00 0.00 O
563
+ ATOM 562 N CYS A 71 -4.589 26.181 4.508 1.00 0.00 N
564
+ ATOM 563 CA CYS A 71 -4.956 25.606 3.218 1.00 0.00 C
565
+ ATOM 564 C CYS A 71 -6.453 25.736 2.968 1.00 0.00 C
566
+ ATOM 565 CB CYS A 71 -4.545 24.135 3.151 1.00 0.00 C
567
+ ATOM 566 O CYS A 71 -7.262 25.167 3.706 1.00 0.00 O
568
+ ATOM 567 SG CYS A 71 -4.898 23.352 1.562 1.00 0.00 S
569
+ ATOM 568 N THR A 72 -6.763 26.510 2.007 1.00 0.00 N
570
+ ATOM 569 CA THR A 72 -8.164 26.681 1.636 1.00 0.00 C
571
+ ATOM 570 C THR A 72 -8.379 26.342 0.163 1.00 0.00 C
572
+ ATOM 571 CB THR A 72 -8.643 28.119 1.910 1.00 0.00 C
573
+ ATOM 572 O THR A 72 -7.849 27.021 -0.718 1.00 0.00 O
574
+ ATOM 573 CG2 THR A 72 -10.139 28.259 1.647 1.00 0.00 C
575
+ ATOM 574 OG1 THR A 72 -8.377 28.452 3.278 1.00 0.00 O
576
+ ATOM 575 N GLN A 73 -9.107 25.227 -0.048 1.00 0.00 N
577
+ ATOM 576 CA GLN A 73 -9.414 24.806 -1.411 1.00 0.00 C
578
+ ATOM 577 C GLN A 73 -8.145 24.688 -2.249 1.00 0.00 C
579
+ ATOM 578 CB GLN A 73 -10.388 25.785 -2.069 1.00 0.00 C
580
+ ATOM 579 O GLN A 73 -8.066 25.239 -3.349 1.00 0.00 O
581
+ ATOM 580 CG GLN A 73 -11.764 25.814 -1.419 1.00 0.00 C
582
+ ATOM 581 CD GLN A 73 -12.739 26.719 -2.148 1.00 0.00 C
583
+ ATOM 582 NE2 GLN A 73 -14.028 26.544 -1.877 1.00 0.00 N
584
+ ATOM 583 OE1 GLN A 73 -12.337 27.570 -2.948 1.00 0.00 O
585
+ ATOM 584 N GLY A 74 -7.052 24.054 -1.748 1.00 0.00 N
586
+ ATOM 585 CA GLY A 74 -5.841 23.775 -2.503 1.00 0.00 C
587
+ ATOM 586 C GLY A 74 -4.865 24.937 -2.516 1.00 0.00 C
588
+ ATOM 587 O GLY A 74 -3.762 24.821 -3.054 1.00 0.00 O
589
+ ATOM 588 N THR A 75 -5.267 26.036 -1.999 1.00 0.00 N
590
+ ATOM 589 CA THR A 75 -4.428 27.229 -1.954 1.00 0.00 C
591
+ ATOM 590 C THR A 75 -3.724 27.344 -0.605 1.00 0.00 C
592
+ ATOM 591 CB THR A 75 -5.254 28.502 -2.215 1.00 0.00 C
593
+ ATOM 592 O THR A 75 -4.373 27.333 0.444 1.00 0.00 O
594
+ ATOM 593 CG2 THR A 75 -4.371 29.746 -2.181 1.00 0.00 C
595
+ ATOM 594 OG1 THR A 75 -5.874 28.406 -3.503 1.00 0.00 O
596
+ ATOM 595 N LEU A 76 -2.442 27.492 -0.671 1.00 0.00 N
597
+ ATOM 596 CA LEU A 76 -1.615 27.545 0.531 1.00 0.00 C
598
+ ATOM 597 C LEU A 76 -1.200 28.980 0.841 1.00 0.00 C
599
+ ATOM 598 CB LEU A 76 -0.372 26.667 0.365 1.00 0.00 C
600
+ ATOM 599 O LEU A 76 -0.772 29.714 -0.052 1.00 0.00 O
601
+ ATOM 600 CG LEU A 76 -0.612 25.158 0.311 1.00 0.00 C
602
+ ATOM 601 CD1 LEU A 76 0.615 24.446 -0.251 1.00 0.00 C
603
+ ATOM 602 CD2 LEU A 76 -0.961 24.620 1.693 1.00 0.00 C
604
+ ATOM 603 N THR A 77 -1.348 29.383 2.085 1.00 0.00 N
605
+ ATOM 604 CA THR A 77 -0.913 30.699 2.540 1.00 0.00 C
606
+ ATOM 605 C THR A 77 -0.123 30.587 3.841 1.00 0.00 C
607
+ ATOM 606 CB THR A 77 -2.112 31.643 2.745 1.00 0.00 C
608
+ ATOM 607 O THR A 77 -0.620 30.048 4.832 1.00 0.00 O
609
+ ATOM 608 CG2 THR A 77 -1.651 33.034 3.170 1.00 0.00 C
610
+ ATOM 609 OG1 THR A 77 -2.843 31.750 1.517 1.00 0.00 O
611
+ ATOM 610 N CYS A 78 1.120 31.009 3.828 1.00 0.00 N
612
+ ATOM 611 CA CYS A 78 1.917 31.159 5.040 1.00 0.00 C
613
+ ATOM 612 C CYS A 78 1.487 32.390 5.827 1.00 0.00 C
614
+ ATOM 613 CB CYS A 78 3.403 31.254 4.696 1.00 0.00 C
615
+ ATOM 614 O CYS A 78 1.450 33.497 5.285 1.00 0.00 O
616
+ ATOM 615 SG CYS A 78 4.085 29.742 3.982 1.00 0.00 S
617
+ ATOM 616 N LYS A 79 1.240 32.171 7.121 1.00 0.00 N
618
+ ATOM 617 CA LYS A 79 0.632 33.240 7.908 1.00 0.00 C
619
+ ATOM 618 C LYS A 79 1.673 34.278 8.322 1.00 0.00 C
620
+ ATOM 619 CB LYS A 79 -0.057 32.669 9.148 1.00 0.00 C
621
+ ATOM 620 O LYS A 79 2.868 33.980 8.374 1.00 0.00 O
622
+ ATOM 621 CG LYS A 79 -1.264 31.796 8.836 1.00 0.00 C
623
+ ATOM 622 CD LYS A 79 -2.007 31.396 10.104 1.00 0.00 C
624
+ ATOM 623 CE LYS A 79 -3.260 30.589 9.790 1.00 0.00 C
625
+ ATOM 624 NZ LYS A 79 -3.948 30.128 11.032 1.00 0.00 N
626
+ ATOM 625 N GLY A 80 1.260 35.580 8.598 1.00 0.00 N
627
+ ATOM 626 CA GLY A 80 2.113 36.718 8.903 1.00 0.00 C
628
+ ATOM 627 C GLY A 80 2.744 36.637 10.280 1.00 0.00 C
629
+ ATOM 628 O GLY A 80 3.643 37.417 10.603 1.00 0.00 O
630
+ ATOM 629 N ASP A 81 2.264 35.798 11.125 1.00 0.00 N
631
+ ATOM 630 CA ASP A 81 2.787 35.761 12.488 1.00 0.00 C
632
+ ATOM 631 C ASP A 81 3.987 34.822 12.590 1.00 0.00 C
633
+ ATOM 632 CB ASP A 81 1.696 35.328 13.469 1.00 0.00 C
634
+ ATOM 633 O ASP A 81 4.520 34.604 13.680 1.00 0.00 O
635
+ ATOM 634 CG ASP A 81 1.114 33.964 13.145 1.00 0.00 C
636
+ ATOM 635 OD1 ASP A 81 1.454 33.392 12.087 1.00 0.00 O
637
+ ATOM 636 OD2 ASP A 81 0.307 33.458 13.954 1.00 0.00 O
638
+ ATOM 637 N ASN A 82 4.431 34.254 11.499 1.00 0.00 N
639
+ ATOM 638 CA ASN A 82 5.654 33.460 11.485 1.00 0.00 C
640
+ ATOM 639 C ASN A 82 6.889 34.327 11.713 1.00 0.00 C
641
+ ATOM 640 CB ASN A 82 5.780 32.694 10.165 1.00 0.00 C
642
+ ATOM 641 O ASN A 82 6.992 35.425 11.164 1.00 0.00 O
643
+ ATOM 642 CG ASN A 82 4.791 31.549 10.058 1.00 0.00 C
644
+ ATOM 643 ND2 ASN A 82 4.303 31.299 8.848 1.00 0.00 N
645
+ ATOM 644 OD1 ASN A 82 4.468 30.897 11.053 1.00 0.00 O
646
+ ATOM 645 N ASN A 83 7.798 33.908 12.635 1.00 0.00 N
647
+ ATOM 646 CA ASN A 83 9.100 34.566 12.686 1.00 0.00 C
648
+ ATOM 647 C ASN A 83 9.911 34.302 11.420 1.00 0.00 C
649
+ ATOM 648 CB ASN A 83 9.881 34.115 13.921 1.00 0.00 C
650
+ ATOM 649 O ASN A 83 9.466 33.569 10.535 1.00 0.00 O
651
+ ATOM 650 CG ASN A 83 10.206 32.634 13.898 1.00 0.00 C
652
+ ATOM 651 ND2 ASN A 83 10.155 31.997 15.062 1.00 0.00 N
653
+ ATOM 652 OD1 ASN A 83 10.503 32.067 12.844 1.00 0.00 O
654
+ ATOM 653 N ALA A 84 11.073 34.777 11.319 1.00 0.00 N
655
+ ATOM 654 CA ALA A 84 11.887 34.738 10.106 1.00 0.00 C
656
+ ATOM 655 C ALA A 84 12.169 33.300 9.682 1.00 0.00 C
657
+ ATOM 656 CB ALA A 84 13.196 35.493 10.319 1.00 0.00 C
658
+ ATOM 657 O ALA A 84 12.023 32.952 8.508 1.00 0.00 O
659
+ ATOM 658 N CYS A 85 12.614 32.522 10.614 1.00 0.00 N
660
+ ATOM 659 CA CYS A 85 12.879 31.121 10.312 1.00 0.00 C
661
+ ATOM 660 C CYS A 85 11.608 30.408 9.866 1.00 0.00 C
662
+ ATOM 661 CB CYS A 85 13.469 30.413 11.531 1.00 0.00 C
663
+ ATOM 662 O CYS A 85 11.580 29.790 8.800 1.00 0.00 O
664
+ ATOM 663 SG CYS A 85 13.745 28.644 11.284 1.00 0.00 S
665
+ ATOM 664 N ALA A 86 10.534 30.488 10.620 1.00 0.00 N
666
+ ATOM 665 CA ALA A 86 9.263 29.837 10.318 1.00 0.00 C
667
+ ATOM 666 C ALA A 86 8.716 30.298 8.970 1.00 0.00 C
668
+ ATOM 667 CB ALA A 86 8.247 30.112 11.423 1.00 0.00 C
669
+ ATOM 668 O ALA A 86 8.202 29.492 8.192 1.00 0.00 O
670
+ ATOM 669 N ALA A 87 8.836 31.600 8.717 1.00 0.00 N
671
+ ATOM 670 CA ALA A 87 8.358 32.145 7.448 1.00 0.00 C
672
+ ATOM 671 C ALA A 87 9.132 31.555 6.273 1.00 0.00 C
673
+ ATOM 672 CB ALA A 87 8.473 33.667 7.446 1.00 0.00 C
674
+ ATOM 673 O ALA A 87 8.543 31.206 5.247 1.00 0.00 O
675
+ ATOM 674 N SER A 88 10.454 31.461 6.397 1.00 0.00 N
676
+ ATOM 675 CA SER A 88 11.298 30.917 5.338 1.00 0.00 C
677
+ ATOM 676 C SER A 88 10.982 29.447 5.079 1.00 0.00 C
678
+ ATOM 677 CB SER A 88 12.776 31.075 5.696 1.00 0.00 C
679
+ ATOM 678 O SER A 88 10.835 29.033 3.928 1.00 0.00 O
680
+ ATOM 679 OG SER A 88 13.601 30.668 4.618 1.00 0.00 O
681
+ ATOM 680 N VAL A 89 10.801 28.673 6.175 1.00 0.00 N
682
+ ATOM 681 CA VAL A 89 10.541 27.244 6.032 1.00 0.00 C
683
+ ATOM 682 C VAL A 89 9.139 27.027 5.469 1.00 0.00 C
684
+ ATOM 683 CB VAL A 89 10.696 26.502 7.378 1.00 0.00 C
685
+ ATOM 684 O VAL A 89 8.935 26.170 4.607 1.00 0.00 O
686
+ ATOM 685 CG1 VAL A 89 10.359 25.020 7.220 1.00 0.00 C
687
+ ATOM 686 CG2 VAL A 89 12.111 26.676 7.924 1.00 0.00 C
688
+ ATOM 687 N CYS A 90 8.155 27.850 5.978 1.00 0.00 N
689
+ ATOM 688 CA CYS A 90 6.806 27.789 5.430 1.00 0.00 C
690
+ ATOM 689 C CYS A 90 6.814 28.042 3.926 1.00 0.00 C
691
+ ATOM 690 CB CYS A 90 5.898 28.806 6.122 1.00 0.00 C
692
+ ATOM 691 O CYS A 90 6.175 27.313 3.167 1.00 0.00 O
693
+ ATOM 692 SG CYS A 90 4.147 28.604 5.733 1.00 0.00 S
694
+ ATOM 693 N ASP A 91 7.561 29.050 3.467 1.00 0.00 N
695
+ ATOM 694 CA ASP A 91 7.596 29.402 2.051 1.00 0.00 C
696
+ ATOM 695 C ASP A 91 8.284 28.314 1.231 1.00 0.00 C
697
+ ATOM 696 CB ASP A 91 8.308 30.742 1.849 1.00 0.00 C
698
+ ATOM 697 O ASP A 91 7.863 28.013 0.112 1.00 0.00 O
699
+ ATOM 698 CG ASP A 91 7.979 31.394 0.518 1.00 0.00 C
700
+ ATOM 699 OD1 ASP A 91 6.804 31.352 0.092 1.00 0.00 O
701
+ ATOM 700 OD2 ASP A 91 8.903 31.953 -0.113 1.00 0.00 O
702
+ ATOM 701 N CYS A 92 9.321 27.734 1.783 1.00 0.00 N
703
+ ATOM 702 CA CYS A 92 9.975 26.621 1.105 1.00 0.00 C
704
+ ATOM 703 C CYS A 92 8.996 25.480 0.859 1.00 0.00 C
705
+ ATOM 704 CB CYS A 92 11.163 26.118 1.925 1.00 0.00 C
706
+ ATOM 705 O CYS A 92 8.918 24.952 -0.251 1.00 0.00 O
707
+ ATOM 706 SG CYS A 92 12.564 27.257 1.951 1.00 0.00 S
708
+ ATOM 707 N ASP A 93 8.248 25.137 1.846 1.00 0.00 N
709
+ ATOM 708 CA ASP A 93 7.314 24.017 1.778 1.00 0.00 C
710
+ ATOM 709 C ASP A 93 6.132 24.343 0.866 1.00 0.00 C
711
+ ATOM 710 CB ASP A 93 6.814 23.650 3.176 1.00 0.00 C
712
+ ATOM 711 O ASP A 93 5.698 23.500 0.080 1.00 0.00 O
713
+ ATOM 712 CG ASP A 93 7.866 22.952 4.019 1.00 0.00 C
714
+ ATOM 713 OD1 ASP A 93 8.952 22.626 3.491 1.00 0.00 O
715
+ ATOM 714 OD2 ASP A 93 7.606 22.721 5.220 1.00 0.00 O
716
+ ATOM 715 N ARG A 94 5.622 25.529 1.028 1.00 0.00 N
717
+ ATOM 716 CA ARG A 94 4.525 25.984 0.182 1.00 0.00 C
718
+ ATOM 717 C ARG A 94 4.906 25.913 -1.294 1.00 0.00 C
719
+ ATOM 718 CB ARG A 94 4.117 27.413 0.549 1.00 0.00 C
720
+ ATOM 719 O ARG A 94 4.172 25.342 -2.103 1.00 0.00 O
721
+ ATOM 720 CG ARG A 94 2.999 27.976 -0.312 1.00 0.00 C
722
+ ATOM 721 CD ARG A 94 2.694 29.426 0.037 1.00 0.00 C
723
+ ATOM 722 NE ARG A 94 3.738 30.327 -0.441 1.00 0.00 N
724
+ ATOM 723 NH1 ARG A 94 2.906 30.488 -2.590 1.00 0.00 N
725
+ ATOM 724 NH2 ARG A 94 4.809 31.624 -2.005 1.00 0.00 N
726
+ ATOM 725 CZ ARG A 94 3.816 30.811 -1.677 1.00 0.00 C
727
+ ATOM 726 N LEU A 95 6.089 26.426 -1.672 1.00 0.00 N
728
+ ATOM 727 CA LEU A 95 6.543 26.433 -3.058 1.00 0.00 C
729
+ ATOM 728 C LEU A 95 6.783 25.012 -3.558 1.00 0.00 C
730
+ ATOM 729 CB LEU A 95 7.826 27.259 -3.198 1.00 0.00 C
731
+ ATOM 730 O LEU A 95 6.465 24.692 -4.705 1.00 0.00 O
732
+ ATOM 731 CG LEU A 95 7.674 28.775 -3.063 1.00 0.00 C
733
+ ATOM 732 CD1 LEU A 95 9.043 29.446 -3.060 1.00 0.00 C
734
+ ATOM 733 CD2 LEU A 95 6.805 29.327 -4.188 1.00 0.00 C
735
+ ATOM 734 N ALA A 96 7.276 24.196 -2.688 1.00 0.00 N
736
+ ATOM 735 CA ALA A 96 7.504 22.810 -3.086 1.00 0.00 C
737
+ ATOM 736 C ALA A 96 6.184 22.090 -3.349 1.00 0.00 C
738
+ ATOM 737 CB ALA A 96 8.304 22.072 -2.016 1.00 0.00 C
739
+ ATOM 738 O ALA A 96 6.046 21.376 -4.345 1.00 0.00 O
740
+ ATOM 739 N ALA A 97 5.207 22.258 -2.458 1.00 0.00 N
741
+ ATOM 740 CA ALA A 97 3.912 21.600 -2.613 1.00 0.00 C
742
+ ATOM 741 C ALA A 97 3.227 22.033 -3.905 1.00 0.00 C
743
+ ATOM 742 CB ALA A 97 3.017 21.901 -1.413 1.00 0.00 C
744
+ ATOM 743 O ALA A 97 2.649 21.207 -4.616 1.00 0.00 O
745
+ ATOM 744 N ILE A 98 3.303 23.329 -4.248 1.00 0.00 N
746
+ ATOM 745 CA ILE A 98 2.738 23.861 -5.482 1.00 0.00 C
747
+ ATOM 746 C ILE A 98 3.487 23.288 -6.683 1.00 0.00 C
748
+ ATOM 747 CB ILE A 98 2.787 25.406 -5.507 1.00 0.00 C
749
+ ATOM 748 O ILE A 98 2.873 22.915 -7.686 1.00 0.00 O
750
+ ATOM 749 CG1 ILE A 98 1.820 25.988 -4.469 1.00 0.00 C
751
+ ATOM 750 CG2 ILE A 98 2.468 25.934 -6.909 1.00 0.00 C
752
+ ATOM 751 CD1 ILE A 98 2.018 27.474 -4.206 1.00 0.00 C
753
+ ATOM 752 N CYS A 99 4.785 23.163 -6.566 1.00 0.00 N
754
+ ATOM 753 CA CYS A 99 5.602 22.593 -7.631 1.00 0.00 C
755
+ ATOM 754 C CYS A 99 5.232 21.136 -7.883 1.00 0.00 C
756
+ ATOM 755 CB CYS A 99 7.087 22.698 -7.283 1.00 0.00 C
757
+ ATOM 756 O CYS A 99 5.086 20.717 -9.032 1.00 0.00 O
758
+ ATOM 757 SG CYS A 99 8.186 22.161 -8.612 1.00 0.00 S
759
+ ATOM 758 N PHE A 100 5.037 20.360 -6.817 1.00 0.00 N
760
+ ATOM 759 CA PHE A 100 4.631 18.964 -6.932 1.00 0.00 C
761
+ ATOM 760 C PHE A 100 3.306 18.845 -7.677 1.00 0.00 C
762
+ ATOM 761 CB PHE A 100 4.513 18.322 -5.546 1.00 0.00 C
763
+ ATOM 762 O PHE A 100 3.136 17.954 -8.512 1.00 0.00 O
764
+ ATOM 763 CG PHE A 100 5.835 18.118 -4.857 1.00 0.00 C
765
+ ATOM 764 CD1 PHE A 100 7.018 18.527 -5.459 1.00 0.00 C
766
+ ATOM 765 CD2 PHE A 100 5.894 17.517 -3.607 1.00 0.00 C
767
+ ATOM 766 CE1 PHE A 100 8.243 18.339 -4.824 1.00 0.00 C
768
+ ATOM 767 CE2 PHE A 100 7.115 17.325 -2.966 1.00 0.00 C
769
+ ATOM 768 CZ PHE A 100 8.288 17.737 -3.576 1.00 0.00 C
770
+ ATOM 769 N ALA A 101 2.403 19.750 -7.353 1.00 0.00 N
771
+ ATOM 770 CA ALA A 101 1.084 19.727 -7.979 1.00 0.00 C
772
+ ATOM 771 C ALA A 101 1.180 20.024 -9.473 1.00 0.00 C
773
+ ATOM 772 CB ALA A 101 0.154 20.729 -7.299 1.00 0.00 C
774
+ ATOM 773 O ALA A 101 0.342 19.573 -10.257 1.00 0.00 O
775
+ ATOM 774 N GLY A 102 2.226 20.721 -9.874 1.00 0.00 N
776
+ ATOM 775 CA GLY A 102 2.358 21.139 -11.261 1.00 0.00 C
777
+ ATOM 776 C GLY A 102 3.289 20.254 -12.066 1.00 0.00 C
778
+ ATOM 777 O GLY A 102 3.548 20.523 -13.241 1.00 0.00 O
779
+ ATOM 778 N ALA A 103 3.859 19.247 -11.472 1.00 0.00 N
780
+ ATOM 779 CA ALA A 103 4.813 18.377 -12.155 1.00 0.00 C
781
+ ATOM 780 C ALA A 103 4.245 16.972 -12.332 1.00 0.00 C
782
+ ATOM 781 CB ALA A 103 6.130 18.323 -11.386 1.00 0.00 C
783
+ ATOM 782 O ALA A 103 3.651 16.415 -11.405 1.00 0.00 O
784
+ ATOM 783 N PRO A 104 4.398 16.468 -13.514 1.00 0.00 N
785
+ ATOM 784 CA PRO A 104 3.922 15.095 -13.696 1.00 0.00 C
786
+ ATOM 785 C PRO A 104 4.691 14.086 -12.844 1.00 0.00 C
787
+ ATOM 786 CB PRO A 104 4.152 14.836 -15.187 1.00 0.00 C
788
+ ATOM 787 O PRO A 104 5.906 14.215 -12.674 1.00 0.00 O
789
+ ATOM 788 CG PRO A 104 5.232 15.792 -15.579 1.00 0.00 C
790
+ ATOM 789 CD PRO A 104 5.170 16.982 -14.664 1.00 0.00 C
791
+ ATOM 790 N TYR A 105 3.940 13.156 -12.332 1.00 0.00 N
792
+ ATOM 791 CA TYR A 105 4.538 12.045 -11.600 1.00 0.00 C
793
+ ATOM 792 C TYR A 105 4.906 10.905 -12.543 1.00 0.00 C
794
+ ATOM 793 CB TYR A 105 3.581 11.538 -10.516 1.00 0.00 C
795
+ ATOM 794 O TYR A 105 4.097 10.500 -13.381 1.00 0.00 O
796
+ ATOM 795 CG TYR A 105 4.183 10.481 -9.622 1.00 0.00 C
797
+ ATOM 796 CD1 TYR A 105 4.771 10.822 -8.406 1.00 0.00 C
798
+ ATOM 797 CD2 TYR A 105 4.164 9.141 -9.991 1.00 0.00 C
799
+ ATOM 798 CE1 TYR A 105 5.328 9.852 -7.579 1.00 0.00 C
800
+ ATOM 799 CE2 TYR A 105 4.718 8.162 -9.173 1.00 0.00 C
801
+ ATOM 800 OH TYR A 105 5.846 7.562 -7.156 1.00 0.00 O
802
+ ATOM 801 CZ TYR A 105 5.297 8.526 -7.970 1.00 0.00 C
803
+ ATOM 802 N ASN A 106 6.073 10.352 -12.435 1.00 0.00 N
804
+ ATOM 803 CA ASN A 106 6.579 9.214 -13.198 1.00 0.00 C
805
+ ATOM 804 C ASN A 106 6.926 8.040 -12.287 1.00 0.00 C
806
+ ATOM 805 CB ASN A 106 7.798 9.623 -14.027 1.00 0.00 C
807
+ ATOM 806 O ASN A 106 7.918 8.087 -11.558 1.00 0.00 O
808
+ ATOM 807 CG ASN A 106 8.280 8.515 -14.943 1.00 0.00 C
809
+ ATOM 808 ND2 ASN A 106 9.218 8.840 -15.823 1.00 0.00 N
810
+ ATOM 809 OD1 ASN A 106 7.811 7.377 -14.859 1.00 0.00 O
811
+ ATOM 810 N ASP A 107 6.133 6.978 -12.373 1.00 0.00 N
812
+ ATOM 811 CA ASP A 107 6.327 5.809 -11.520 1.00 0.00 C
813
+ ATOM 812 C ASP A 107 7.734 5.239 -11.681 1.00 0.00 C
814
+ ATOM 813 CB ASP A 107 5.285 4.735 -11.838 1.00 0.00 C
815
+ ATOM 814 O ASP A 107 8.273 4.631 -10.755 1.00 0.00 O
816
+ ATOM 815 CG ASP A 107 3.906 5.066 -11.293 1.00 0.00 C
817
+ ATOM 816 OD1 ASP A 107 3.806 5.840 -10.316 1.00 0.00 O
818
+ ATOM 817 OD2 ASP A 107 2.912 4.548 -11.843 1.00 0.00 O
819
+ ATOM 818 N ALA A 108 8.320 5.431 -12.845 1.00 0.00 N
820
+ ATOM 819 CA ALA A 108 9.643 4.884 -13.134 1.00 0.00 C
821
+ ATOM 820 C ALA A 108 10.713 5.558 -12.279 1.00 0.00 C
822
+ ATOM 821 CB ALA A 108 9.973 5.042 -14.616 1.00 0.00 C
823
+ ATOM 822 O ALA A 108 11.823 5.038 -12.139 1.00 0.00 O
824
+ ATOM 823 N ASN A 109 10.390 6.687 -11.742 1.00 0.00 N
825
+ ATOM 824 CA ASN A 109 11.379 7.446 -10.983 1.00 0.00 C
826
+ ATOM 825 C ASN A 109 11.191 7.265 -9.480 1.00 0.00 C
827
+ ATOM 826 CB ASN A 109 11.316 8.930 -11.352 1.00 0.00 C
828
+ ATOM 827 O ASN A 109 11.880 7.905 -8.683 1.00 0.00 O
829
+ ATOM 828 CG ASN A 109 11.824 9.206 -12.753 1.00 0.00 C
830
+ ATOM 829 ND2 ASN A 109 11.325 10.274 -13.365 1.00 0.00 N
831
+ ATOM 830 OD1 ASN A 109 12.657 8.466 -13.281 1.00 0.00 O
832
+ ATOM 831 N TYR A 110 10.229 6.447 -9.121 1.00 0.00 N
833
+ ATOM 832 CA TYR A 110 10.024 6.119 -7.715 1.00 0.00 C
834
+ ATOM 833 C TYR A 110 10.972 5.013 -7.269 1.00 0.00 C
835
+ ATOM 834 CB TYR A 110 8.574 5.694 -7.468 1.00 0.00 C
836
+ ATOM 835 O TYR A 110 11.095 3.985 -7.940 1.00 0.00 O
837
+ ATOM 836 CG TYR A 110 8.286 5.322 -6.034 1.00 0.00 C
838
+ ATOM 837 CD1 TYR A 110 8.091 6.303 -5.065 1.00 0.00 C
839
+ ATOM 838 CD2 TYR A 110 8.210 3.989 -5.645 1.00 0.00 C
840
+ ATOM 839 CE1 TYR A 110 7.827 5.965 -3.741 1.00 0.00 C
841
+ ATOM 840 CE2 TYR A 110 7.947 3.639 -4.324 1.00 0.00 C
842
+ ATOM 841 OH TYR A 110 7.497 4.292 -2.073 1.00 0.00 O
843
+ ATOM 842 CZ TYR A 110 7.758 4.632 -3.381 1.00 0.00 C
844
+ ATOM 843 N ASN A 111 11.574 5.204 -6.132 1.00 0.00 N
845
+ ATOM 844 CA ASN A 111 12.433 4.206 -5.503 1.00 0.00 C
846
+ ATOM 845 C ASN A 111 13.511 3.711 -6.463 1.00 0.00 C
847
+ ATOM 846 CB ASN A 111 11.601 3.030 -4.987 1.00 0.00 C
848
+ ATOM 847 O ASN A 111 13.707 2.504 -6.613 1.00 0.00 O
849
+ ATOM 848 CG ASN A 111 12.347 2.191 -3.967 1.00 0.00 C
850
+ ATOM 849 ND2 ASN A 111 11.967 0.923 -3.852 1.00 0.00 N
851
+ ATOM 850 OD1 ASN A 111 13.255 2.677 -3.290 1.00 0.00 O
852
+ ATOM 851 N ILE A 112 14.203 4.722 -7.199 1.00 0.00 N
853
+ ATOM 852 CA ILE A 112 15.235 4.384 -8.172 1.00 0.00 C
854
+ ATOM 853 C ILE A 112 16.540 4.060 -7.449 1.00 0.00 C
855
+ ATOM 854 CB ILE A 112 15.453 5.530 -9.185 1.00 0.00 C
856
+ ATOM 855 O ILE A 112 16.685 4.347 -6.259 1.00 0.00 O
857
+ ATOM 856 CG1 ILE A 112 15.950 6.789 -8.468 1.00 0.00 C
858
+ ATOM 857 CG2 ILE A 112 14.166 5.815 -9.964 1.00 0.00 C
859
+ ATOM 858 CD1 ILE A 112 16.332 7.927 -9.405 1.00 0.00 C
860
+ ATOM 859 N ASP A 113 17.363 3.305 -8.156 1.00 0.00 N
861
+ ATOM 860 CA ASP A 113 18.713 3.065 -7.655 1.00 0.00 C
862
+ ATOM 861 C ASP A 113 19.526 4.357 -7.626 1.00 0.00 C
863
+ ATOM 862 CB ASP A 113 19.425 2.016 -8.510 1.00 0.00 C
864
+ ATOM 863 O ASP A 113 20.000 4.822 -8.664 1.00 0.00 O
865
+ ATOM 864 CG ASP A 113 20.782 1.619 -7.956 1.00 0.00 C
866
+ ATOM 865 OD1 ASP A 113 21.351 2.373 -7.138 1.00 0.00 O
867
+ ATOM 866 OD2 ASP A 113 21.289 0.544 -8.343 1.00 0.00 O
868
+ ATOM 867 N LEU A 114 19.691 4.874 -6.495 1.00 0.00 N
869
+ ATOM 868 CA LEU A 114 20.329 6.179 -6.357 1.00 0.00 C
870
+ ATOM 869 C LEU A 114 21.777 6.128 -6.833 1.00 0.00 C
871
+ ATOM 870 CB LEU A 114 20.275 6.651 -4.901 1.00 0.00 C
872
+ ATOM 871 O LEU A 114 22.260 7.071 -7.466 1.00 0.00 O
873
+ ATOM 872 CG LEU A 114 18.884 6.938 -4.333 1.00 0.00 C
874
+ ATOM 873 CD1 LEU A 114 18.986 7.371 -2.874 1.00 0.00 C
875
+ ATOM 874 CD2 LEU A 114 18.176 8.003 -5.164 1.00 0.00 C
876
+ ATOM 875 N LYS A 115 22.448 5.062 -6.470 1.00 0.00 N
877
+ ATOM 876 CA LYS A 115 23.849 4.931 -6.861 1.00 0.00 C
878
+ ATOM 877 C LYS A 115 23.996 4.914 -8.380 1.00 0.00 C
879
+ ATOM 878 CB LYS A 115 24.457 3.663 -6.261 1.00 0.00 C
880
+ ATOM 879 O LYS A 115 24.930 5.505 -8.924 1.00 0.00 O
881
+ ATOM 880 CG LYS A 115 25.969 3.571 -6.408 1.00 0.00 C
882
+ ATOM 881 CD LYS A 115 26.526 2.347 -5.696 1.00 0.00 C
883
+ ATOM 882 CE LYS A 115 28.035 2.236 -5.871 1.00 0.00 C
884
+ ATOM 883 NZ LYS A 115 28.590 1.044 -5.162 1.00 0.00 N
885
+ ATOM 884 N ALA A 116 23.054 4.290 -8.994 1.00 0.00 N
886
+ ATOM 885 CA ALA A 116 23.128 4.142 -10.445 1.00 0.00 C
887
+ ATOM 886 C ALA A 116 22.630 5.400 -11.150 1.00 0.00 C
888
+ ATOM 887 CB ALA A 116 22.322 2.927 -10.898 1.00 0.00 C
889
+ ATOM 888 O ALA A 116 23.144 5.770 -12.209 1.00 0.00 O
890
+ ATOM 889 N ARG A 117 21.694 6.146 -10.539 1.00 0.00 N
891
+ ATOM 890 CA ARG A 117 21.019 7.190 -11.304 1.00 0.00 C
892
+ ATOM 891 C ARG A 117 21.443 8.576 -10.830 1.00 0.00 C
893
+ ATOM 892 CB ARG A 117 19.500 7.041 -11.195 1.00 0.00 C
894
+ ATOM 893 O ARG A 117 21.289 9.560 -11.556 1.00 0.00 O
895
+ ATOM 894 CG ARG A 117 18.965 5.742 -11.777 1.00 0.00 C
896
+ ATOM 895 CD ARG A 117 19.103 5.706 -13.293 1.00 0.00 C
897
+ ATOM 896 NE ARG A 117 18.334 6.772 -13.929 1.00 0.00 N
898
+ ATOM 897 NH1 ARG A 117 18.147 5.702 -15.968 1.00 0.00 N
899
+ ATOM 898 NH2 ARG A 117 17.208 7.771 -15.663 1.00 0.00 N
900
+ ATOM 899 CZ ARG A 117 17.899 6.746 -15.185 1.00 0.00 C
901
+ ATOM 900 N CYS A 118 21.881 8.764 -9.534 1.00 0.00 N
902
+ ATOM 901 CA CYS A 118 22.004 10.097 -8.953 1.00 0.00 C
903
+ ATOM 902 C CYS A 118 23.462 10.429 -8.653 1.00 0.00 C
904
+ ATOM 903 CB CYS A 118 21.174 10.203 -7.675 1.00 0.00 C
905
+ ATOM 904 O CYS A 118 23.751 11.419 -7.981 1.00 0.00 O
906
+ ATOM 905 SG CYS A 118 19.417 9.863 -7.917 1.00 0.00 S
907
+ ATOM 906 N ASN A 119 24.402 9.750 -9.347 1.00 0.00 N
908
+ ATOM 907 CA ASN A 119 25.816 10.083 -9.218 1.00 0.00 C
909
+ ATOM 908 C ASN A 119 26.286 10.985 -10.355 1.00 0.00 C
910
+ ATOM 909 CB ASN A 119 26.666 8.811 -9.164 1.00 0.00 C
911
+ ATOM 910 O ASN A 119 25.777 10.897 -11.474 1.00 0.00 O
912
+ ATOM 911 CG ASN A 119 26.485 8.043 -7.869 1.00 0.00 C
913
+ ATOM 912 ND2 ASN A 119 26.677 6.730 -7.926 1.00 0.00 N
914
+ ATOM 913 OD1 ASN A 119 26.175 8.624 -6.826 1.00 0.00 O
915
+ ATOM 914 OXT ASN A 119 27.070 11.463 -9.569 1.00 0.00 O
916
+ TER 915 ASN A 119
917
+ CONECT 96 567
918
+ CONECT 217 905
919
+ CONECT 235 342
920
+ CONECT 336 757
921
+ CONECT 342 235
922
+ CONECT 390 706
923
+ CONECT 465 663
924
+ CONECT 567 96
925
+ CONECT 615 692
926
+ CONECT 663 465
927
+ CONECT 692 615
928
+ CONECT 706 390
929
+ CONECT 757 336
930
+ CONECT 905 217
931
+ END
1td7/1td7_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2hwo/2hwo_ligand.mol2 ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:56 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2hwo_ligand
7
+ 38 40 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O61 6.1730 -7.9010 -2.1520 O.2 1 RBS -0.3846
14
+ 2 C10 6.8600 -8.5610 -1.3850 C.2 1 RBS 0.2039
15
+ 3 C11 6.2970 -9.0460 -0.0510 C.3 1 RBS 0.0405
16
+ 4 C51 6.3980 -7.9910 1.0580 C.3 1 RBS -0.0477
17
+ 5 N11 8.1570 -8.8160 -1.5890 N.am 1 RBS -0.2321
18
+ 6 C9 8.9280 -8.2930 -2.5920 C.ar 1 RBS 0.0745
19
+ 7 C8 8.4280 -7.4440 -3.5960 C.ar 1 RBS -0.0233
20
+ 8 C13 10.2850 -8.6390 -2.6050 C.ar 1 RBS -0.0283
21
+ 9 C17 11.1260 -8.1470 -3.6050 C.ar 1 RBS -0.0453
22
+ 10 C18 10.6190 -7.2970 -4.5910 C.ar 1 RBS 0.0351
23
+ 11 C7 9.2680 -6.9460 -4.5970 C.ar 1 RBS 0.0428
24
+ 12 C6 8.8020 -6.0940 -5.6130 C.ar 1 RBS 0.1549
25
+ 13 N3 9.6790 -5.6540 -6.5430 N.ar 1 RBS -0.2575
26
+ 14 C19 10.9710 -6.0120 -6.5100 C.ar 1 RBS 0.0558
27
+ 15 N2 11.4450 -6.8140 -5.5520 N.ar 1 RBS -0.3004
28
+ 16 N1 7.4870 -5.7290 -5.6620 N.pl3 1 RBS -0.2478
29
+ 17 C5 6.8700 -4.9190 -6.5640 C.ar 1 RBS 0.0679
30
+ 18 C4 7.5360 -4.3370 -7.6400 C.ar 1 RBS -0.0370
31
+ 19 C20 5.5100 -4.6720 -6.3790 C.ar 1 RBS -0.0370
32
+ 20 C21 4.8080 -3.8610 -7.2720 C.ar 1 RBS -0.0708
33
+ 21 C22 5.4770 -3.2840 -8.3550 C.ar 1 RBS -0.0728
34
+ 22 C3 6.8460 -3.5160 -8.5290 C.ar 1 RBS -0.0708
35
+ 23 H1 6.8570 -9.9394 0.2624 H 1 RBS 0.0505
36
+ 24 H2 5.2378 -9.3076 -0.1912 H 1 RBS 0.0505
37
+ 25 H3 5.9783 -8.3974 1.9900 H 1 RBS 0.0254
38
+ 26 H4 5.8345 -7.0936 0.7629 H 1 RBS 0.0254
39
+ 27 H5 7.4536 -7.7255 1.2165 H 1 RBS 0.0254
40
+ 28 H6 8.6033 -9.4447 -0.9521 H 1 RBS 0.2265
41
+ 29 H7 7.3786 -7.1724 -3.5937 H 1 RBS 0.0508
42
+ 30 H8 10.6837 -9.2909 -1.8362 H 1 RBS 0.0618
43
+ 31 H9 12.1737 -8.4249 -3.6164 H 1 RBS 0.0616
44
+ 32 H10 11.6441 -5.6435 -7.2756 H 1 RBS 0.1015
45
+ 33 H11 6.8854 -6.1166 -4.9212 H 1 RBS 0.2216
46
+ 34 H12 8.5938 -4.5234 -7.7860 H 1 RBS 0.0542
47
+ 35 H13 4.9937 -5.1137 -5.5344 H 1 RBS 0.0542
48
+ 36 H14 3.7493 -3.6796 -7.1263 H 1 RBS 0.0589
49
+ 37 H15 4.9375 -2.6591 -9.0575 H 1 RBS 0.0524
50
+ 38 H16 7.3711 -3.0555 -9.3580 H 1 RBS 0.0589
51
+ @<TRIPOS>BOND
52
+ 1 1 2 2
53
+ 2 2 3 1
54
+ 3 2 5 am
55
+ 4 3 4 1
56
+ 5 5 6 1
57
+ 6 6 7 ar
58
+ 7 6 8 ar
59
+ 8 7 11 ar
60
+ 9 8 9 ar
61
+ 10 9 10 ar
62
+ 11 10 11 ar
63
+ 12 10 15 ar
64
+ 13 11 12 ar
65
+ 14 12 13 ar
66
+ 15 12 16 1
67
+ 16 13 14 ar
68
+ 17 14 15 ar
69
+ 18 16 17 1
70
+ 19 17 18 ar
71
+ 20 17 19 ar
72
+ 21 18 22 ar
73
+ 22 19 20 ar
74
+ 23 20 21 ar
75
+ 24 21 22 ar
76
+ 25 3 23 1
77
+ 26 3 24 1
78
+ 27 4 25 1
79
+ 28 4 26 1
80
+ 29 4 27 1
81
+ 30 5 28 1
82
+ 31 7 29 1
83
+ 32 8 30 1
84
+ 33 9 31 1
85
+ 34 14 32 1
86
+ 35 16 33 1
87
+ 36 18 34 1
88
+ 37 19 35 1
89
+ 38 20 36 1
90
+ 39 21 37 1
91
+ 40 22 38 1
92
+ @<TRIPOS>SUBSTRUCTURE
93
+ 1 RBS 1
94
+
2hwo/2hwo_ligand.sdf ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2hwo_ligand
2
+ -I-interpret-
3
+
4
+ 38 40 0 0 0 0 0 0 0 0999 V2000
5
+ 6.1730 -7.9010 -2.1520 O 0 0 0 0 0
6
+ 6.8600 -8.5610 -1.3850 C 0 0 0 0 0
7
+ 6.2970 -9.0460 -0.0510 C 0 0 0 0 0
8
+ 6.3980 -7.9910 1.0580 C 0 0 0 0 0
9
+ 8.1570 -8.8160 -1.5890 N 0 0 0 0 0
10
+ 8.9280 -8.2930 -2.5920 C 0 0 0 0 0
11
+ 8.4280 -7.4440 -3.5960 C 0 0 0 0 0
12
+ 10.2850 -8.6390 -2.6050 C 0 0 0 0 0
13
+ 11.1260 -8.1470 -3.6050 C 0 0 0 0 0
14
+ 10.6190 -7.2970 -4.5910 C 0 0 0 0 0
15
+ 9.2680 -6.9460 -4.5970 C 0 0 0 0 0
16
+ 8.8020 -6.0940 -5.6130 C 0 0 0 0 0
17
+ 9.6790 -5.6540 -6.5430 N 0 0 0 0 0
18
+ 10.9710 -6.0120 -6.5100 C 0 0 0 0 0
19
+ 11.4450 -6.8140 -5.5520 N 0 0 0 0 0
20
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+ M END
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+ $$$$
2hwo/2hwo_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2hwo/2hwo_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2jc0/2jc0_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
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+ ###
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+ $$$$