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linbc20 commited on
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Add batch 70

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  1. 1b57/1b57_ligand.mol2 +43 -0
  2. 1b57/1b57_ligand.sdf +37 -0
  3. 1b57/1b57_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1b57/1b57_protein_processed_fix.pdb +0 -0
  5. 1bnn/1bnn_ligand.mol2 +92 -0
  6. 1bnn/1bnn_ligand.sdf +82 -0
  7. 1bnn/1bnn_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1bnn/1bnn_protein_processed_fix.pdb +0 -0
  9. 1bt6/1bt6_ligand.mol2 +380 -0
  10. 1bt6/1bt6_ligand.sdf +370 -0
  11. 1bt6/1bt6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1bt6/1bt6_protein_processed_fix.pdb +0 -0
  13. 1e3v/1e3v_ligand.mol2 +153 -0
  14. 1e3v/1e3v_ligand.sdf +145 -0
  15. 1e3v/1e3v_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1e3v/1e3v_protein_processed_fix.pdb +0 -0
  17. 1eix/1eix_ligand.mol2 +83 -0
  18. 1eix/1eix_ligand.sdf +77 -0
  19. 1eix/1eix_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1eix/1eix_protein_processed_fix.pdb +0 -0
  21. 1gj5/1gj5_ligand.mol2 +103 -0
  22. 1gj5/1gj5_ligand.sdf +89 -0
  23. 1gj5/1gj5_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1gj5/1gj5_protein_processed_fix.pdb +0 -0
  25. 1jd5/1jd5_ligand.mol2 +274 -0
  26. 1jd5/1jd5_ligand.sdf +268 -0
  27. 1jd5/1jd5_protein_esmfold_aligned_tr_fix.pdb +862 -0
  28. 1jd5/1jd5_protein_processed_fix.pdb +0 -0
  29. 1ke5/1ke5_ligand.mol2 +94 -0
  30. 1ke5/1ke5_ligand.sdf +84 -0
  31. 1ke5/1ke5_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1ke5/1ke5_protein_processed_fix.pdb +0 -0
  33. 1loq/1loq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  34. 1loq/1loq_protein_processed_fix.pdb +0 -0
  35. 1os5/1os5_ligand.mol2 +163 -0
  36. 1os5/1os5_ligand.sdf +153 -0
  37. 1os5/1os5_protein_esmfold_aligned_tr_fix.pdb +0 -0
  38. 1os5/1os5_protein_processed_fix.pdb +0 -0
  39. 1rev/1rev_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1rev/1rev_protein_processed_fix.pdb +0 -0
  41. 1wht/1wht_ligand.mol2 +66 -0
  42. 1wht/1wht_ligand.sdf +60 -0
  43. 1wht/1wht_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1wht/1wht_protein_processed_fix.pdb +0 -0
  45. 2cbv/2cbv_ligand.mol2 +69 -0
  46. 2cbv/2cbv_ligand.sdf +59 -0
  47. 2cbv/2cbv_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 2cbv/2cbv_protein_processed_fix.pdb +0 -0
  49. 2flb/2flb_ligand.mol2 +97 -0
  50. 2flb/2flb_ligand.sdf +81 -0
1b57/1b57_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 1b57_ligand
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+ SMALL
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+ GAST_HUCK
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+ 2 C2 21.9670 38.2820 110.7730 C.3 1 PGH 0.1686
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+ 7 O2P 18.6770 38.1840 110.6630 O.co2 1 PGH -0.5536
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+ 8 O3P 19.9650 36.7340 112.3880 O.co2 1 PGH -0.5536
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+ 12 H2 22.4905 37.7095 111.5529 H 1 PGH 0.0857
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+ 13 H3 22.1570 40.6846 109.6185 H 1 PGH 0.2217
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+ 14 H4 24.0534 41.4917 108.7432 H 1 PGH 0.2490
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+ @<TRIPOS>BOND
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+ 1 PGH 1
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+
1b57/1b57_ligand.sdf ADDED
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+ 1b57_ligand
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+ -I-interpret-
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+ 22.1410 40.6962 109.6213 H 0 0 0 0 0
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+ 24.0525 41.5014 108.7411 H 0 0 0 0 0
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+ M END
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+ $$$$
1b57/1b57_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1b57/1b57_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bnn/1bnn_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
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+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 1bnn_ligand
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+ 37 39 1 0 0
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+ @<TRIPOS>ATOM
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+ 37 H14 -3.5263 7.4618 11.5242 H 1 AL1 0.0393
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1bnn/1bnn_ligand.sdf ADDED
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1bnn/1bnn_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bnn/1bnn_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bt6/1bt6_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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+ ###
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+ 2 O 59.8440 27.1110 29.5550 O.2 1 ACE -0.3972
15
+ 3 CH3 62.1690 26.6070 29.7410 C.3 1 ACE 0.0258
16
+ 4 N 61.0100 25.7170 28.0480 N.am 1 SER -0.2637
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+ 5 CA 60.1410 25.5590 26.9580 C.3 1 SER 0.1538
18
+ 6 C 58.9520 24.7790 27.5500 C.2 1 SER 0.2063
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+ 7 O 57.7600 25.0950 27.4030 O.2 1 SER -0.3943
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+ 8 CB 60.7130 24.9870 25.6720 C.3 1 SER 0.0843
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+ 9 OG 60.4540 23.5840 25.7250 O.3 1 SER -0.3903
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+ 10 N 59.2980 23.8650 28.4730 N.am 1 THR -0.2613
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+ 11 CA 58.1770 23.1960 29.1930 C.3 1 THR 0.1565
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+ 15 OG1 58.0600 21.1530 30.5760 O.3 1 THR -0.3874
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+ 16 CG2 59.6450 21.1910 28.7670 C.3 1 THR -0.0346
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+ 17 N 58.3870 24.8420 31.0740 N.am 1 VAL -0.2634
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+ 18 CA 57.7830 25.6520 32.1490 C.3 1 VAL 0.1333
31
+ 19 C 56.9580 26.7480 31.5270 C.2 1 VAL 0.2043
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+ 20 O 55.9050 27.1220 32.0450 O.2 1 VAL -0.3944
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+ 21 CB 58.8560 26.2500 33.1460 C.3 1 VAL -0.0063
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+ 22 CG1 58.4170 27.4620 33.9090 C.3 1 VAL -0.0584
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+ 23 CG2 59.2140 25.1610 34.1550 C.3 1 VAL -0.0584
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+ 24 N 57.4450 27.2570 30.3970 N.am 1 HIS -0.2619
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+ 25 CA 56.7210 28.3130 29.6690 C.3 1 HIS 0.1421
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+ 26 C 55.3290 27.8300 29.2980 C.2 1 HIS 0.2060
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+ 27 O 54.3560 28.4990 29.6250 O.2 1 HIS -0.3942
40
+ 28 CB 57.5290 28.7900 28.4770 C.3 1 HIS 0.0427
41
+ 29 CG 56.7460 29.7860 27.6760 C.2 1 HIS 0.0561
42
+ 30 ND1 56.8950 31.1340 27.7650 N.pl3 1 HIS -0.2623
43
+ 31 CD2 55.7480 29.5930 26.7640 C.2 1 HIS -0.0276
44
+ 32 CE1 56.0290 31.7650 27.0280 C.2 1 HIS 0.0875
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+ 33 NE2 55.3450 30.8430 26.3840 N.2 1 HIS -0.3437
46
+ 34 N 55.1570 26.6500 28.7390 N.am 1 GLU -0.2635
47
+ 35 CA 53.8840 26.0850 28.3600 C.3 1 GLU 0.1325
48
+ 36 C 53.0560 25.7500 29.5720 C.2 1 GLU 0.2040
49
+ 37 O 51.8390 25.9930 29.5280 O.2 1 GLU -0.3944
50
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86
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101
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103
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104
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111
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112
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113
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114
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116
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+ $$$$
1bt6/1bt6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bt6/1bt6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1e3v/1e3v_ligand.mol2 ADDED
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+ ###
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1e3v/1e3v_protein_processed_fix.pdb ADDED
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1eix/1eix_ligand.mol2 ADDED
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1eix/1eix_protein_esmfold_aligned_tr_fix.pdb ADDED
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1eix/1eix_protein_processed_fix.pdb ADDED
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+ M END
268
+ $$$$
1jd5/1jd5_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,862 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C GLY A 1 -1.504 70.482 13.367 1.00 50.02 C
2
+ ATOM 2 CA GLY A 1 -1.523 71.003 11.943 1.00 49.84 C
3
+ ATOM 3 N GLY A 1 -0.502 72.006 11.686 1.00 47.93 N
4
+ ATOM 4 O GLY A 1 -0.440 70.380 13.982 1.00 47.93 O
5
+ ATOM 5 C ASN A 2 -2.311 68.857 15.804 1.00 61.26 C
6
+ ATOM 6 CA ASN A 2 -2.650 70.336 15.641 1.00 62.04 C
7
+ ATOM 7 CB ASN A 2 -4.018 70.638 16.256 1.00 53.95 C
8
+ ATOM 8 CG ASN A 2 -4.116 72.051 16.797 1.00 49.79 C
9
+ ATOM 9 N ASN A 2 -2.618 70.743 14.240 1.00 61.25 N
10
+ ATOM 10 ND2 ASN A 2 -5.335 72.495 17.081 1.00 45.69 N
11
+ ATOM 11 O ASN A 2 -2.942 67.999 15.183 1.00 56.88 O
12
+ ATOM 12 OD1 ASN A 2 -3.105 72.739 16.958 1.00 49.89 O
13
+ ATOM 13 C TYR A 3 -1.094 66.783 17.592 1.00 75.87 C
14
+ ATOM 14 CA TYR A 3 -0.619 67.182 16.200 1.00 74.66 C
15
+ ATOM 15 CB TYR A 3 0.910 67.127 16.135 1.00 70.36 C
16
+ ATOM 16 CD1 TYR A 3 2.107 65.691 17.833 1.00 63.15 C
17
+ ATOM 17 CD2 TYR A 3 1.425 64.683 15.778 1.00 63.98 C
18
+ ATOM 18 CE1 TYR A 3 2.645 64.480 18.256 1.00 62.07 C
19
+ ATOM 19 CE2 TYR A 3 1.959 63.467 16.190 1.00 58.29 C
20
+ ATOM 20 CG TYR A 3 1.491 65.810 16.590 1.00 66.65 C
21
+ ATOM 21 CZ TYR A 3 2.565 63.375 17.430 1.00 63.91 C
22
+ ATOM 22 N TYR A 3 -1.099 68.513 15.845 1.00 75.63 N
23
+ ATOM 23 O TYR A 3 -0.759 67.439 18.581 1.00 70.36 O
24
+ ATOM 24 OH TYR A 3 3.096 62.174 17.843 1.00 55.66 O
25
+ ATOM 25 C PHE A 4 -2.307 63.873 18.950 1.00 85.30 C
26
+ ATOM 26 CA PHE A 4 -2.616 65.360 18.834 1.00 84.54 C
27
+ ATOM 27 CB PHE A 4 -4.117 65.600 19.018 1.00 80.45 C
28
+ ATOM 28 CD1 PHE A 4 -4.399 67.737 20.316 1.00 65.99 C
29
+ ATOM 29 CD2 PHE A 4 -4.941 67.740 17.987 1.00 67.50 C
30
+ ATOM 30 CE1 PHE A 4 -4.745 69.083 20.404 1.00 62.32 C
31
+ ATOM 31 CE2 PHE A 4 -5.289 69.086 18.068 1.00 62.85 C
32
+ ATOM 32 CG PHE A 4 -4.493 67.055 19.109 1.00 72.80 C
33
+ ATOM 33 CZ PHE A 4 -5.192 69.755 19.277 1.00 61.78 C
34
+ ATOM 34 N PHE A 4 -2.165 65.885 17.551 1.00 83.23 N
35
+ ATOM 35 O PHE A 4 -2.740 63.076 18.115 1.00 83.10 O
36
+ ATOM 36 C PRO A 5 -2.462 61.313 20.319 1.00 89.96 C
37
+ ATOM 37 CA PRO A 5 -1.218 62.144 20.012 1.00 89.91 C
38
+ ATOM 38 CB PRO A 5 -0.243 62.125 21.192 1.00 88.38 C
39
+ ATOM 39 CD PRO A 5 -1.084 64.401 21.025 1.00 83.63 C
40
+ ATOM 40 CG PRO A 5 -0.566 63.358 21.973 1.00 85.12 C
41
+ ATOM 41 N PRO A 5 -1.516 63.568 19.843 1.00 88.98 N
42
+ ATOM 42 O PRO A 5 -3.401 61.810 20.944 1.00 88.91 O
43
+ ATOM 43 C GLN A 6 -3.727 58.943 21.639 1.00 92.51 C
44
+ ATOM 44 CA GLN A 6 -3.623 59.202 20.139 1.00 92.32 C
45
+ ATOM 45 CB GLN A 6 -3.397 57.886 19.393 1.00 91.08 C
46
+ ATOM 46 CD GLN A 6 -5.819 57.342 18.894 1.00 77.47 C
47
+ ATOM 47 CG GLN A 6 -4.532 56.884 19.556 1.00 83.84 C
48
+ ATOM 48 N GLN A 6 -2.552 60.148 19.842 1.00 92.27 N
49
+ ATOM 49 NE2 GLN A 6 -6.951 56.900 19.430 1.00 69.93 N
50
+ ATOM 50 O GLN A 6 -4.825 58.761 22.167 1.00 91.69 O
51
+ ATOM 51 OE1 GLN A 6 -5.794 58.089 17.910 1.00 75.59 O
52
+ ATOM 52 C TYR A 7 -1.785 59.756 24.436 1.00 92.84 C
53
+ ATOM 53 CA TYR A 7 -2.598 58.656 23.764 1.00 93.30 C
54
+ ATOM 54 CB TYR A 7 -1.973 57.290 24.061 1.00 92.83 C
55
+ ATOM 55 CD1 TYR A 7 -3.799 55.545 24.072 1.00 90.04 C
56
+ ATOM 56 CD2 TYR A 7 -2.323 55.628 22.195 1.00 89.99 C
57
+ ATOM 57 CE1 TYR A 7 -4.482 54.479 23.495 1.00 89.77 C
58
+ ATOM 58 CE2 TYR A 7 -2.999 54.563 21.609 1.00 90.33 C
59
+ ATOM 59 CG TYR A 7 -2.712 56.134 23.431 1.00 92.00 C
60
+ ATOM 60 CZ TYR A 7 -4.075 53.996 22.265 1.00 89.25 C
61
+ ATOM 61 N TYR A 7 -2.686 58.877 22.324 1.00 93.07 N
62
+ ATOM 62 O TYR A 7 -0.609 59.563 24.750 1.00 91.67 O
63
+ ATOM 63 OH TYR A 7 -4.747 52.940 21.691 1.00 85.50 O
64
+ ATOM 64 C PRO A 8 -1.033 61.706 26.696 1.00 92.43 C
65
+ ATOM 65 CA PRO A 8 -1.656 62.008 25.336 1.00 92.33 C
66
+ ATOM 66 CB PRO A 8 -2.740 63.082 25.458 1.00 91.11 C
67
+ ATOM 67 CD PRO A 8 -3.748 61.168 24.346 1.00 86.06 C
68
+ ATOM 68 CG PRO A 8 -3.806 62.662 24.498 1.00 87.44 C
69
+ ATOM 69 N PRO A 8 -2.378 60.863 24.777 1.00 92.09 N
70
+ ATOM 70 O PRO A 8 -0.040 62.332 27.078 1.00 91.76 O
71
+ ATOM 71 C GLU A 9 0.348 59.742 28.657 1.00 93.76 C
72
+ ATOM 72 CA GLU A 9 -1.036 60.374 28.774 1.00 93.55 C
73
+ ATOM 73 CB GLU A 9 -1.986 59.426 29.512 1.00 92.53 C
74
+ ATOM 74 CD GLU A 9 -3.306 58.038 27.843 1.00 84.65 C
75
+ ATOM 75 CG GLU A 9 -2.153 58.074 28.836 1.00 88.42 C
76
+ ATOM 76 N GLU A 9 -1.573 60.718 27.461 1.00 93.43 N
77
+ ATOM 77 O GLU A 9 1.091 59.674 29.639 1.00 93.12 O
78
+ ATOM 78 OE1 GLU A 9 -3.482 59.018 27.084 1.00 82.08 O
79
+ ATOM 79 OE2 GLU A 9 -4.038 57.023 27.827 1.00 80.36 O
80
+ ATOM 80 C TYR A 10 2.890 59.587 26.387 1.00 94.11 C
81
+ ATOM 81 CA TYR A 10 1.987 58.699 27.234 1.00 94.36 C
82
+ ATOM 82 CB TYR A 10 1.816 57.334 26.559 1.00 93.95 C
83
+ ATOM 83 CD1 TYR A 10 1.411 56.013 28.673 1.00 91.77 C
84
+ ATOM 84 CD2 TYR A 10 -0.121 55.746 26.860 1.00 91.62 C
85
+ ATOM 85 CE1 TYR A 10 0.683 55.103 29.432 1.00 91.26 C
86
+ ATOM 86 CE2 TYR A 10 -0.857 54.835 27.609 1.00 91.59 C
87
+ ATOM 87 CG TYR A 10 1.020 56.348 27.379 1.00 93.52 C
88
+ ATOM 88 CZ TYR A 10 -0.448 54.520 28.893 1.00 91.01 C
89
+ ATOM 89 N TYR A 10 0.690 59.329 27.450 1.00 94.02 N
90
+ ATOM 90 O TYR A 10 3.854 59.108 25.783 1.00 93.26 O
91
+ ATOM 91 OH TYR A 10 -1.174 53.618 29.639 1.00 87.24 O
92
+ ATOM 92 C ALA A 11 4.705 61.992 25.997 1.00 92.37 C
93
+ ATOM 93 CA ALA A 11 3.293 61.815 25.446 1.00 92.61 C
94
+ ATOM 94 CB ALA A 11 2.591 63.166 25.347 1.00 91.70 C
95
+ ATOM 95 N ALA A 11 2.517 60.898 26.278 1.00 92.69 N
96
+ ATOM 96 O ALA A 11 5.644 62.254 25.242 1.00 91.30 O
97
+ ATOM 97 C ILE A 12 6.874 60.611 27.990 1.00 93.47 C
98
+ ATOM 98 CA ILE A 12 6.183 61.972 27.937 1.00 92.74 C
99
+ ATOM 99 CB ILE A 12 6.057 62.564 29.358 1.00 90.76 C
100
+ ATOM 100 CD1 ILE A 12 5.116 64.554 30.670 1.00 69.50 C
101
+ ATOM 101 CG1 ILE A 12 5.406 63.951 29.302 1.00 73.93 C
102
+ ATOM 102 CG2 ILE A 12 7.426 62.628 30.040 1.00 73.40 C
103
+ ATOM 103 N ILE A 12 4.880 61.838 27.297 1.00 92.76 N
104
+ ATOM 104 O ILE A 12 6.258 59.609 28.361 1.00 93.04 O
105
+ ATOM 105 C GLU A 13 8.929 58.613 28.865 1.00 94.53 C
106
+ ATOM 106 CA GLU A 13 8.935 59.388 27.550 1.00 94.58 C
107
+ ATOM 107 CB GLU A 13 10.375 59.666 27.110 1.00 93.42 C
108
+ ATOM 108 CD GLU A 13 12.614 58.699 26.399 1.00 86.02 C
109
+ ATOM 109 CG GLU A 13 11.181 58.409 26.815 1.00 88.83 C
110
+ ATOM 110 N GLU A 13 8.186 60.636 27.669 1.00 94.35 N
111
+ ATOM 111 O GLU A 13 8.779 57.390 28.869 1.00 93.96 O
112
+ ATOM 112 OE1 GLU A 13 12.821 59.439 25.411 1.00 84.22 O
113
+ ATOM 113 OE2 GLU A 13 13.537 58.180 27.065 1.00 84.23 O
114
+ ATOM 114 C THR A 14 7.770 57.903 31.568 1.00 94.33 C
115
+ ATOM 115 CA THR A 14 9.095 58.605 31.286 1.00 94.25 C
116
+ ATOM 116 CB THR A 14 9.412 59.588 32.427 1.00 92.73 C
117
+ ATOM 117 CG2 THR A 14 10.825 60.145 32.297 1.00 76.05 C
118
+ ATOM 118 N THR A 14 9.054 59.286 29.996 1.00 94.27 N
119
+ ATOM 119 O THR A 14 7.744 56.848 32.205 1.00 93.64 O
120
+ ATOM 120 OG1 THR A 14 8.477 60.673 32.389 1.00 76.84 O
121
+ ATOM 121 C ALA A 15 5.348 56.588 30.508 1.00 94.96 C
122
+ ATOM 122 CA ALA A 15 5.392 57.886 31.309 1.00 94.76 C
123
+ ATOM 123 CB ALA A 15 4.271 58.821 30.863 1.00 94.10 C
124
+ ATOM 124 N ALA A 15 6.689 58.544 31.172 1.00 94.56 N
125
+ ATOM 125 O ALA A 15 4.807 55.582 30.973 1.00 94.64 O
126
+ ATOM 126 C ARG A 16 6.888 54.378 29.112 1.00 95.71 C
127
+ ATOM 127 CA ARG A 16 5.988 55.421 28.458 1.00 95.86 C
128
+ ATOM 128 CB ARG A 16 6.482 55.725 27.041 1.00 95.59 C
129
+ ATOM 129 CD ARG A 16 5.888 56.574 24.745 1.00 94.03 C
130
+ ATOM 130 CG ARG A 16 5.521 56.574 26.223 1.00 94.96 C
131
+ ATOM 131 CZ ARG A 16 7.199 58.620 24.290 1.00 91.67 C
132
+ ATOM 132 N ARG A 16 5.933 56.641 29.255 1.00 95.70 N
133
+ ATOM 133 NE ARG A 16 7.125 57.308 24.496 1.00 93.24 N
134
+ ATOM 134 NH1 ARG A 16 6.104 59.371 24.300 1.00 88.44 N
135
+ ATOM 135 NH2 ARG A 16 8.378 59.186 24.073 1.00 87.75 N
136
+ ATOM 136 O ARG A 16 6.530 53.201 29.186 1.00 95.29 O
137
+ ATOM 137 C LEU A 17 8.375 53.164 31.470 1.00 95.23 C
138
+ ATOM 138 CA LEU A 17 8.984 53.888 30.275 1.00 95.53 C
139
+ ATOM 139 CB LEU A 17 10.236 54.653 30.712 1.00 94.18 C
140
+ ATOM 140 CD1 LEU A 17 12.330 55.910 30.140 1.00 69.48 C
141
+ ATOM 141 CD2 LEU A 17 11.902 53.658 29.118 1.00 68.75 C
142
+ ATOM 142 CG LEU A 17 11.265 54.951 29.619 1.00 82.73 C
143
+ ATOM 143 N LEU A 17 8.018 54.796 29.667 1.00 95.75 N
144
+ ATOM 144 O LEU A 17 8.660 51.986 31.700 1.00 94.35 O
145
+ ATOM 145 C ARG A 18 6.035 52.077 33.040 1.00 94.83 C
146
+ ATOM 146 CA ARG A 18 6.924 53.268 33.383 1.00 94.76 C
147
+ ATOM 147 CB ARG A 18 6.113 54.330 34.129 1.00 93.28 C
148
+ ATOM 148 CD ARG A 18 6.111 56.388 35.582 1.00 75.50 C
149
+ ATOM 149 CG ARG A 18 6.966 55.348 34.871 1.00 82.04 C
150
+ ATOM 150 CZ ARG A 18 6.441 58.597 36.642 1.00 67.62 C
151
+ ATOM 151 N ARG A 18 7.528 53.834 32.181 1.00 94.91 N
152
+ ATOM 152 NE ARG A 18 6.925 57.468 36.132 1.00 71.43 N
153
+ ATOM 153 NH1 ARG A 18 5.132 58.817 36.683 1.00 54.21 N
154
+ ATOM 154 NH2 ARG A 18 7.272 59.514 37.116 1.00 48.12 N
155
+ ATOM 155 O ARG A 18 5.818 51.197 33.875 1.00 94.12 O
156
+ ATOM 156 C THR A 19 5.459 49.651 31.234 1.00 95.10 C
157
+ ATOM 157 CA THR A 19 4.652 50.928 31.439 1.00 95.37 C
158
+ ATOM 158 CB THR A 19 3.864 51.253 30.155 1.00 95.15 C
159
+ ATOM 159 CG2 THR A 19 3.136 52.588 30.279 1.00 94.70 C
160
+ ATOM 160 N THR A 19 5.523 52.035 31.819 1.00 95.26 N
161
+ ATOM 161 O THR A 19 4.895 48.556 31.179 1.00 94.35 O
162
+ ATOM 162 OG1 THR A 19 4.772 51.318 29.048 1.00 94.62 O
163
+ ATOM 163 C PHE A 20 8.096 47.818 31.946 1.00 93.78 C
164
+ ATOM 164 CA PHE A 20 7.604 48.575 30.718 1.00 95.04 C
165
+ ATOM 165 CB PHE A 20 8.796 49.050 29.881 1.00 94.95 C
166
+ ATOM 166 CD1 PHE A 20 8.399 48.222 27.539 1.00 94.71 C
167
+ ATOM 167 CD2 PHE A 20 8.220 50.568 27.962 1.00 94.33 C
168
+ ATOM 168 CE1 PHE A 20 8.093 48.436 26.197 1.00 93.86 C
169
+ ATOM 169 CE2 PHE A 20 7.914 50.790 26.623 1.00 93.87 C
170
+ ATOM 170 CG PHE A 20 8.465 49.284 28.432 1.00 95.33 C
171
+ ATOM 171 CZ PHE A 20 7.852 49.723 25.741 1.00 93.77 C
172
+ ATOM 172 N PHE A 20 6.768 49.705 31.106 1.00 95.00 N
173
+ ATOM 173 O PHE A 20 9.055 47.048 31.864 1.00 91.31 O
174
+ ATOM 174 C GLU A 21 7.830 45.878 34.178 1.00 92.44 C
175
+ ATOM 175 CA GLU A 21 7.907 47.395 34.323 1.00 92.38 C
176
+ ATOM 176 CB GLU A 21 7.057 47.855 35.510 1.00 89.61 C
177
+ ATOM 177 CD GLU A 21 6.708 47.824 38.025 1.00 70.92 C
178
+ ATOM 178 CG GLU A 21 7.532 47.319 36.852 1.00 76.04 C
179
+ ATOM 179 N GLU A 21 7.483 48.064 33.097 1.00 93.03 N
180
+ ATOM 180 O GLU A 21 8.698 45.158 34.677 1.00 90.79 O
181
+ ATOM 181 OE1 GLU A 21 5.727 48.568 37.803 1.00 65.66 O
182
+ ATOM 182 OE2 GLU A 21 7.047 47.472 39.178 1.00 63.32 O
183
+ ATOM 183 C ALA A 22 7.087 43.449 31.856 1.00 92.37 C
184
+ ATOM 184 CA ALA A 22 6.702 43.911 33.260 1.00 91.65 C
185
+ ATOM 185 CB ALA A 22 5.256 43.530 33.564 1.00 89.72 C
186
+ ATOM 186 N ALA A 22 6.892 45.351 33.409 1.00 91.80 N
187
+ ATOM 187 O ALA A 22 6.619 42.407 31.389 1.00 91.47 O
188
+ ATOM 188 C TRP A 23 9.193 42.546 29.859 1.00 93.49 C
189
+ ATOM 189 CA TRP A 23 8.357 43.820 29.790 1.00 94.41 C
190
+ ATOM 190 CB TRP A 23 9.183 44.954 29.174 1.00 93.86 C
191
+ ATOM 191 CD1 TRP A 23 10.937 44.429 27.375 1.00 89.96 C
192
+ ATOM 192 CD2 TRP A 23 8.845 44.620 26.600 1.00 90.40 C
193
+ ATOM 193 CE2 TRP A 23 9.704 44.335 25.516 1.00 92.28 C
194
+ ATOM 194 CE3 TRP A 23 7.474 44.782 26.355 1.00 87.91 C
195
+ ATOM 195 CG TRP A 23 9.653 44.675 27.779 1.00 92.93 C
196
+ ATOM 196 CH2 TRP A 23 7.893 44.372 23.993 1.00 86.65 C
197
+ ATOM 197 CZ2 TRP A 23 9.237 44.208 24.205 1.00 87.19 C
198
+ ATOM 198 CZ3 TRP A 23 7.012 44.656 25.049 1.00 86.80 C
199
+ ATOM 199 N TRP A 23 7.874 44.199 31.113 1.00 93.54 N
200
+ ATOM 200 NE1 TRP A 23 10.973 44.224 26.015 1.00 87.30 N
201
+ ATOM 201 O TRP A 23 10.041 42.400 30.744 1.00 91.98 O
202
+ ATOM 202 C PRO A 24 11.313 40.764 28.951 1.00 91.75 C
203
+ ATOM 203 CA PRO A 24 9.818 40.459 28.999 1.00 92.44 C
204
+ ATOM 204 CB PRO A 24 9.373 39.705 27.743 1.00 91.38 C
205
+ ATOM 205 CD PRO A 24 7.944 41.670 27.853 1.00 89.01 C
206
+ ATOM 206 CG PRO A 24 8.003 40.224 27.451 1.00 89.92 C
207
+ ATOM 207 N PRO A 24 8.993 41.669 28.976 1.00 92.29 N
208
+ ATOM 208 O PRO A 24 11.753 41.589 28.145 1.00 90.54 O
209
+ ATOM 209 C ARG A 25 14.333 39.646 28.893 1.00 91.00 C
210
+ ATOM 210 CA ARG A 25 13.487 40.371 29.933 1.00 91.53 C
211
+ ATOM 211 CB ARG A 25 13.968 40.018 31.341 1.00 88.66 C
212
+ ATOM 212 CD ARG A 25 13.953 40.576 33.797 1.00 73.54 C
213
+ ATOM 213 CG ARG A 25 13.314 40.840 32.440 1.00 78.06 C
214
+ ATOM 214 CZ ARG A 25 13.764 41.450 36.103 1.00 66.68 C
215
+ ATOM 215 N ARG A 25 12.072 40.045 29.777 1.00 91.96 N
216
+ ATOM 216 NE ARG A 25 13.318 41.360 34.853 1.00 67.30 N
217
+ ATOM 217 NH1 ARG A 25 14.862 40.803 36.479 1.00 52.08 N
218
+ ATOM 218 NH2 ARG A 25 13.108 42.191 36.984 1.00 46.63 N
219
+ ATOM 219 O ARG A 25 15.504 39.977 28.698 1.00 88.67 O
220
+ ATOM 220 C ASN A 26 14.536 38.520 25.920 1.00 91.25 C
221
+ ATOM 221 CA ASN A 26 14.532 37.885 27.308 1.00 91.45 C
222
+ ATOM 222 CB ASN A 26 13.985 36.458 27.237 1.00 89.22 C
223
+ ATOM 223 CG ASN A 26 12.534 36.410 26.803 1.00 82.26 C
224
+ ATOM 224 N ASN A 26 13.765 38.681 28.260 1.00 91.75 N
225
+ ATOM 225 ND2 ASN A 26 12.202 35.450 25.947 1.00 75.41 N
226
+ ATOM 226 O ASN A 26 15.196 38.024 25.007 1.00 89.31 O
227
+ ATOM 227 OD1 ASN A 26 11.717 37.228 27.235 1.00 76.36 O
228
+ ATOM 228 C LEU A 27 14.981 41.185 24.271 1.00 91.98 C
229
+ ATOM 229 CA LEU A 27 13.826 40.196 24.389 1.00 92.66 C
230
+ ATOM 230 CB LEU A 27 12.494 40.922 24.189 1.00 91.56 C
231
+ ATOM 231 CD1 LEU A 27 9.998 40.896 23.946 1.00 84.08 C
232
+ ATOM 232 CD2 LEU A 27 11.387 39.144 22.805 1.00 84.01 C
233
+ ATOM 233 CG LEU A 27 11.255 40.037 24.034 1.00 88.61 C
234
+ ATOM 234 N LEU A 27 13.850 39.521 25.682 1.00 92.56 N
235
+ ATOM 235 O LEU A 27 15.408 41.770 25.270 1.00 90.41 O
236
+ ATOM 236 C LYS A 28 16.280 43.737 22.768 1.00 90.69 C
237
+ ATOM 237 CA LYS A 28 16.670 42.263 22.815 1.00 90.69 C
238
+ ATOM 238 CB LYS A 28 17.363 41.863 21.511 1.00 88.37 C
239
+ ATOM 239 CD LYS A 28 19.089 40.376 22.584 1.00 76.22 C
240
+ ATOM 240 CE LYS A 28 19.787 39.024 22.536 1.00 69.28 C
241
+ ATOM 241 CG LYS A 28 17.983 40.473 21.541 1.00 79.87 C
242
+ ATOM 242 N LYS A 28 15.504 41.418 23.055 1.00 91.01 N
243
+ ATOM 243 NZ LYS A 28 20.868 38.923 23.560 1.00 63.70 N
244
+ ATOM 244 O LYS A 28 17.122 44.614 22.974 1.00 89.01 O
245
+ ATOM 245 C GLN A 29 14.304 45.705 23.972 1.00 92.68 C
246
+ ATOM 246 CA GLN A 29 14.529 45.266 22.527 1.00 93.23 C
247
+ ATOM 247 CB GLN A 29 13.230 45.398 21.730 1.00 92.30 C
248
+ ATOM 248 CD GLN A 29 13.596 43.658 19.929 1.00 88.60 C
249
+ ATOM 249 CG GLN A 29 13.391 45.129 20.240 1.00 90.60 C
250
+ ATOM 250 N GLN A 29 15.031 43.898 22.465 1.00 93.12 N
251
+ ATOM 251 NE2 GLN A 29 14.484 43.370 18.984 1.00 88.37 N
252
+ ATOM 252 O GLN A 29 13.459 45.144 24.672 1.00 91.25 O
253
+ ATOM 253 OE1 GLN A 29 12.962 42.788 20.534 1.00 87.30 O
254
+ ATOM 254 C LYS A 30 13.978 48.243 25.917 1.00 94.52 C
255
+ ATOM 255 CA LYS A 30 14.988 47.111 25.755 1.00 93.81 C
256
+ ATOM 256 CB LYS A 30 16.362 47.558 26.256 1.00 92.33 C
257
+ ATOM 257 CD LYS A 30 17.057 45.231 26.920 1.00 81.58 C
258
+ ATOM 258 CE LYS A 30 18.049 44.102 26.677 1.00 73.74 C
259
+ ATOM 259 CG LYS A 30 17.439 46.488 26.148 1.00 85.30 C
260
+ ATOM 260 N LYS A 30 15.067 46.671 24.364 1.00 93.60 N
261
+ ATOM 261 NZ LYS A 30 17.569 42.809 27.252 1.00 67.99 N
262
+ ATOM 262 O LYS A 30 13.716 48.989 24.971 1.00 94.33 O
263
+ ATOM 263 C PRO A 31 12.791 50.814 26.949 1.00 94.89 C
264
+ ATOM 264 CA PRO A 31 12.388 49.413 27.403 1.00 94.94 C
265
+ ATOM 265 CB PRO A 31 12.232 49.357 28.925 1.00 94.23 C
266
+ ATOM 266 CD PRO A 31 13.543 47.374 28.408 1.00 90.78 C
267
+ ATOM 267 CG PRO A 31 12.447 47.921 29.277 1.00 92.43 C
268
+ ATOM 268 N PRO A 31 13.421 48.411 27.133 1.00 94.67 N
269
+ ATOM 269 O PRO A 31 11.986 51.526 26.343 1.00 94.43 O
270
+ ATOM 270 C HIS A 32 14.409 52.830 25.270 1.00 95.03 C
271
+ ATOM 271 CA HIS A 32 14.429 52.653 26.784 1.00 94.85 C
272
+ ATOM 272 CB HIS A 32 15.820 52.980 27.333 1.00 92.62 C
273
+ ATOM 273 CD2 HIS A 32 17.799 52.453 25.742 1.00 63.24 C
274
+ ATOM 274 CE1 HIS A 32 18.197 50.402 26.407 1.00 56.37 C
275
+ ATOM 275 CG HIS A 32 16.913 52.162 26.723 1.00 75.19 C
276
+ ATOM 276 N HIS A 32 14.036 51.301 27.163 1.00 94.96 N
277
+ ATOM 277 ND1 HIS A 32 17.186 50.871 27.120 1.00 58.27 N
278
+ ATOM 278 NE2 HIS A 32 18.587 51.343 25.564 1.00 55.22 N
279
+ ATOM 279 O HIS A 32 14.070 53.905 24.770 1.00 94.41 O
280
+ ATOM 280 C GLN A 33 13.289 51.923 22.577 1.00 95.32 C
281
+ ATOM 281 CA GLN A 33 14.725 51.806 23.082 1.00 94.96 C
282
+ ATOM 282 CB GLN A 33 15.399 50.577 22.470 1.00 93.65 C
283
+ ATOM 283 CD GLN A 33 17.475 49.135 22.346 1.00 80.19 C
284
+ ATOM 284 CG GLN A 33 16.870 50.436 22.837 1.00 85.30 C
285
+ ATOM 285 N GLN A 33 14.767 51.742 24.539 1.00 94.82 N
286
+ ATOM 286 NE2 GLN A 33 18.577 49.233 21.610 1.00 74.78 N
287
+ ATOM 287 O GLN A 33 13.002 52.728 21.689 1.00 95.02 O
288
+ ATOM 288 OE1 GLN A 33 16.957 48.048 22.626 1.00 79.41 O
289
+ ATOM 289 C LEU A 34 10.311 52.420 23.178 1.00 96.43 C
290
+ ATOM 290 CA LEU A 34 11.012 51.119 22.807 1.00 96.35 C
291
+ ATOM 291 CB LEU A 34 10.283 49.932 23.444 1.00 96.09 C
292
+ ATOM 292 CD1 LEU A 34 10.226 47.471 23.918 1.00 93.41 C
293
+ ATOM 293 CD2 LEU A 34 10.048 48.297 21.555 1.00 93.20 C
294
+ ATOM 294 CG LEU A 34 10.665 48.544 22.928 1.00 95.20 C
295
+ ATOM 295 N LEU A 34 12.410 51.143 23.226 1.00 96.18 N
296
+ ATOM 296 O LEU A 34 9.574 52.987 22.367 1.00 96.26 O
297
+ ATOM 297 C ALA A 35 10.484 55.361 23.965 1.00 96.28 C
298
+ ATOM 298 CA ALA A 35 9.993 54.190 24.812 1.00 96.33 C
299
+ ATOM 299 CB ALA A 35 10.291 54.443 26.288 1.00 96.00 C
300
+ ATOM 300 N ALA A 35 10.601 52.935 24.378 1.00 96.29 N
301
+ ATOM 301 O ALA A 35 9.713 56.266 23.638 1.00 95.95 O
302
+ ATOM 302 C GLU A 36 11.684 56.382 21.338 1.00 95.49 C
303
+ ATOM 303 CA GLU A 36 12.335 56.391 22.719 1.00 95.50 C
304
+ ATOM 304 CB GLU A 36 13.849 56.216 22.588 1.00 94.31 C
305
+ ATOM 305 CD GLU A 36 16.013 57.126 21.613 1.00 78.37 C
306
+ ATOM 306 CG GLU A 36 14.550 57.396 21.929 1.00 84.63 C
307
+ ATOM 307 N GLU A 36 11.771 55.352 23.575 1.00 95.67 N
308
+ ATOM 308 O GLU A 36 11.504 57.437 20.725 1.00 94.88 O
309
+ ATOM 309 OE1 GLU A 36 16.505 56.016 21.920 1.00 74.84 O
310
+ ATOM 310 OE2 GLU A 36 16.672 58.031 21.056 1.00 73.25 O
311
+ ATOM 311 C ALA A 37 9.200 55.382 19.610 1.00 95.92 C
312
+ ATOM 312 CA ALA A 37 10.692 55.064 19.571 1.00 95.99 C
313
+ ATOM 313 CB ALA A 37 10.919 53.655 19.026 1.00 95.58 C
314
+ ATOM 314 N ALA A 37 11.292 55.200 20.896 1.00 96.00 N
315
+ ATOM 315 O ALA A 37 8.509 55.269 18.595 1.00 95.30 O
316
+ ATOM 316 C GLY A 38 6.347 55.215 21.462 1.00 95.70 C
317
+ ATOM 317 CA GLY A 38 7.295 56.263 20.909 1.00 95.66 C
318
+ ATOM 318 N GLY A 38 8.663 55.787 20.784 1.00 95.53 N
319
+ ATOM 319 O GLY A 38 5.142 55.454 21.564 1.00 95.18 O
320
+ ATOM 320 C PHE A 39 5.798 52.886 23.808 1.00 96.41 C
321
+ ATOM 321 CA PHE A 39 5.994 52.936 22.298 1.00 96.46 C
322
+ ATOM 322 CB PHE A 39 6.581 51.609 21.801 1.00 96.26 C
323
+ ATOM 323 CD1 PHE A 39 5.474 51.425 19.549 1.00 94.46 C
324
+ ATOM 324 CD2 PHE A 39 7.863 51.462 19.644 1.00 94.20 C
325
+ ATOM 325 CE1 PHE A 39 5.527 51.319 18.161 1.00 93.67 C
326
+ ATOM 326 CE2 PHE A 39 7.923 51.358 18.257 1.00 93.54 C
327
+ ATOM 327 CG PHE A 39 6.640 51.496 20.302 1.00 95.69 C
328
+ ATOM 328 CZ PHE A 39 6.754 51.285 17.518 1.00 92.95 C
329
+ ATOM 329 N PHE A 39 6.859 54.049 21.924 1.00 96.36 N
330
+ ATOM 330 O PHE A 39 6.726 53.165 24.570 1.00 96.12 O
331
+ ATOM 331 C PHE A 40 3.899 50.635 25.591 1.00 96.38 C
332
+ ATOM 332 CA PHE A 40 4.343 52.094 25.604 1.00 96.46 C
333
+ ATOM 333 CB PHE A 40 3.272 52.962 26.270 1.00 96.25 C
334
+ ATOM 334 CD1 PHE A 40 1.516 53.608 24.589 1.00 94.65 C
335
+ ATOM 335 CD2 PHE A 40 1.005 51.881 26.163 1.00 94.39 C
336
+ ATOM 336 CE1 PHE A 40 0.249 53.472 24.023 1.00 93.45 C
337
+ ATOM 337 CE2 PHE A 40 -0.262 51.741 25.603 1.00 93.38 C
338
+ ATOM 338 CG PHE A 40 1.903 52.815 25.662 1.00 95.73 C
339
+ ATOM 339 CZ PHE A 40 -0.638 52.539 24.534 1.00 92.79 C
340
+ ATOM 340 N PHE A 40 4.615 52.564 24.251 1.00 96.45 N
341
+ ATOM 341 O PHE A 40 3.406 50.140 24.575 1.00 95.99 O
342
+ ATOM 342 C TYR A 41 2.414 48.404 27.151 1.00 95.49 C
343
+ ATOM 343 CA TYR A 41 3.883 48.590 26.795 1.00 95.99 C
344
+ ATOM 344 CB TYR A 41 4.767 47.969 27.881 1.00 95.39 C
345
+ ATOM 345 CD1 TYR A 41 4.376 45.610 27.066 1.00 87.83 C
346
+ ATOM 346 CD2 TYR A 41 4.336 46.017 29.420 1.00 87.65 C
347
+ ATOM 347 CE1 TYR A 41 4.118 44.262 27.289 1.00 90.06 C
348
+ ATOM 348 CE2 TYR A 41 4.076 44.670 29.654 1.00 89.91 C
349
+ ATOM 349 CG TYR A 41 4.489 46.506 28.127 1.00 93.09 C
350
+ ATOM 350 CZ TYR A 41 3.971 43.802 28.584 1.00 89.28 C
351
+ ATOM 351 N TYR A 41 4.204 50.002 26.619 1.00 95.86 N
352
+ ATOM 352 O TYR A 41 1.887 49.100 28.023 1.00 94.58 O
353
+ ATOM 353 OH TYR A 41 3.714 42.468 28.809 1.00 79.71 O
354
+ ATOM 354 C THR A 42 -0.026 46.260 27.919 1.00 94.22 C
355
+ ATOM 355 CA THR A 42 0.219 47.242 26.776 1.00 95.13 C
356
+ ATOM 356 CB THR A 42 -0.485 46.738 25.503 1.00 94.47 C
357
+ ATOM 357 CG2 THR A 42 -0.225 47.669 24.324 1.00 91.09 C
358
+ ATOM 358 N THR A 42 1.649 47.426 26.551 1.00 95.53 N
359
+ ATOM 359 O THR A 42 -1.161 46.100 28.372 1.00 92.47 O
360
+ ATOM 360 OG1 THR A 42 -0.000 45.429 25.181 1.00 91.66 O
361
+ ATOM 361 C GLY A 43 0.599 43.186 28.878 1.00 92.56 C
362
+ ATOM 362 CA GLY A 43 0.855 44.593 29.387 1.00 93.01 C
363
+ ATOM 363 N GLY A 43 1.007 45.569 28.320 1.00 93.25 N
364
+ ATOM 364 O GLY A 43 0.461 42.250 29.668 1.00 91.16 O
365
+ ATOM 365 C VAL A 44 1.230 41.219 26.167 1.00 92.56 C
366
+ ATOM 366 CA VAL A 44 0.122 41.688 27.106 1.00 92.12 C
367
+ ATOM 367 CB VAL A 44 -1.232 41.715 26.361 1.00 90.44 C
368
+ ATOM 368 CG1 VAL A 44 -1.545 40.347 25.760 1.00 82.06 C
369
+ ATOM 369 CG2 VAL A 44 -2.351 42.157 27.303 1.00 81.64 C
370
+ ATOM 370 N VAL A 44 0.458 42.998 27.654 1.00 92.26 N
371
+ ATOM 371 O VAL A 44 1.494 41.853 25.143 1.00 91.92 O
372
+ ATOM 372 C GLY A 45 3.970 40.511 25.522 1.00 93.18 C
373
+ ATOM 373 CA GLY A 45 2.857 39.515 25.791 1.00 92.70 C
374
+ ATOM 374 N GLY A 45 1.804 40.049 26.641 1.00 92.75 N
375
+ ATOM 375 O GLY A 45 4.556 41.063 26.457 1.00 92.13 O
376
+ ATOM 376 C ASP A 46 4.721 42.703 23.111 1.00 94.15 C
377
+ ATOM 377 CA ASP A 46 5.344 41.620 23.988 1.00 94.58 C
378
+ ATOM 378 CB ASP A 46 6.516 40.962 23.258 1.00 93.35 C
379
+ ATOM 379 CG ASP A 46 6.115 40.341 21.931 1.00 91.13 C
380
+ ATOM 380 N ASP A 46 4.353 40.620 24.373 1.00 93.83 N
381
+ ATOM 381 O ASP A 46 5.367 43.215 22.195 1.00 92.68 O
382
+ ATOM 382 OD1 ASP A 46 4.926 40.001 21.752 1.00 88.86 O
383
+ ATOM 383 OD2 ASP A 46 6.996 40.190 21.058 1.00 90.12 O
384
+ ATOM 384 C ARG A 47 3.026 45.435 23.061 1.00 96.25 C
385
+ ATOM 385 CA ARG A 47 2.760 44.010 22.587 1.00 95.83 C
386
+ ATOM 386 CB ARG A 47 1.263 43.703 22.663 1.00 93.58 C
387
+ ATOM 387 CD ARG A 47 -0.630 42.144 22.091 1.00 73.74 C
388
+ ATOM 388 CG ARG A 47 0.872 42.383 22.020 1.00 77.70 C
389
+ ATOM 389 CZ ARG A 47 -2.236 40.391 21.411 1.00 65.62 C
390
+ ATOM 390 N ARG A 47 3.523 43.046 23.374 1.00 95.86 N
391
+ ATOM 391 NE ARG A 47 -0.990 40.820 21.591 1.00 70.76 N
392
+ ATOM 392 NH1 ARG A 47 -3.271 41.178 21.686 1.00 60.07 N
393
+ ATOM 393 NH2 ARG A 47 -2.450 39.167 20.950 1.00 53.55 N
394
+ ATOM 394 O ARG A 47 2.907 45.732 24.252 1.00 95.97 O
395
+ ATOM 395 C VAL A 48 2.558 48.551 21.449 1.00 96.10 C
396
+ ATOM 396 CA VAL A 48 3.469 47.730 22.360 1.00 96.30 C
397
+ ATOM 397 CB VAL A 48 4.940 48.158 22.168 1.00 95.94 C
398
+ ATOM 398 CG1 VAL A 48 5.856 47.380 23.112 1.00 93.87 C
399
+ ATOM 399 CG2 VAL A 48 5.370 47.958 20.716 1.00 93.60 C
400
+ ATOM 400 N VAL A 48 3.284 46.309 22.090 1.00 96.19 N
401
+ ATOM 401 O VAL A 48 2.085 48.056 20.423 1.00 95.63 O
402
+ ATOM 402 C ARG A 49 2.267 52.103 21.009 1.00 96.48 C
403
+ ATOM 403 CA ARG A 49 1.561 50.752 21.032 1.00 96.35 C
404
+ ATOM 404 CB ARG A 49 0.140 50.911 21.577 1.00 95.09 C
405
+ ATOM 405 CD ARG A 49 -2.220 50.035 21.637 1.00 78.11 C
406
+ ATOM 406 CG ARG A 49 -0.775 49.738 21.264 1.00 82.93 C
407
+ ATOM 407 CZ ARG A 49 -3.730 48.520 20.397 1.00 68.51 C
408
+ ATOM 408 N ARG A 49 2.309 49.783 21.827 1.00 96.48 N
409
+ ATOM 409 NE ARG A 49 -3.067 48.853 21.500 1.00 74.81 N
410
+ ATOM 410 NH1 ARG A 49 -3.658 49.276 19.307 1.00 63.07 N
411
+ ATOM 411 NH2 ARG A 49 -4.472 47.421 20.382 1.00 57.54 N
412
+ ATOM 412 O ARG A 49 2.904 52.493 21.988 1.00 96.12 O
413
+ ATOM 413 C CYS A 50 1.775 55.187 20.376 1.00 95.43 C
414
+ ATOM 414 CA CYS A 50 2.711 54.164 19.744 1.00 95.64 C
415
+ ATOM 415 CB CYS A 50 2.960 54.523 18.279 1.00 95.18 C
416
+ ATOM 416 N CYS A 50 2.162 52.817 19.854 1.00 95.55 N
417
+ ATOM 417 O CYS A 50 0.576 55.199 20.090 1.00 94.75 O
418
+ ATOM 418 SG CYS A 50 3.557 56.210 18.034 1.00 94.93 S
419
+ ATOM 419 C PHE A 51 0.847 58.021 20.860 1.00 94.50 C
420
+ ATOM 420 CA PHE A 51 1.457 57.054 21.868 1.00 94.93 C
421
+ ATOM 421 CB PHE A 51 2.274 57.827 22.909 1.00 94.68 C
422
+ ATOM 422 CD1 PHE A 51 4.451 58.564 21.887 1.00 93.38 C
423
+ ATOM 423 CD2 PHE A 51 2.727 60.193 22.192 1.00 93.12 C
424
+ ATOM 424 CE1 PHE A 51 5.282 59.540 21.339 1.00 92.41 C
425
+ ATOM 425 CE2 PHE A 51 3.552 61.173 21.645 1.00 92.73 C
426
+ ATOM 426 CG PHE A 51 3.168 58.883 22.317 1.00 94.40 C
427
+ ATOM 427 CZ PHE A 51 4.829 60.844 21.221 1.00 92.21 C
428
+ ATOM 428 N PHE A 51 2.290 56.064 21.196 1.00 94.85 N
429
+ ATOM 429 O PHE A 51 -0.226 58.579 21.099 1.00 93.70 O
430
+ ATOM 430 C SER A 52 0.269 58.696 17.809 1.00 93.54 C
431
+ ATOM 431 CA SER A 52 1.270 59.241 18.824 1.00 93.79 C
432
+ ATOM 432 CB SER A 52 2.507 59.771 18.098 1.00 93.24 C
433
+ ATOM 433 N SER A 52 1.644 58.221 19.797 1.00 93.97 N
434
+ ATOM 434 O SER A 52 -0.882 59.135 17.768 1.00 92.63 O
435
+ ATOM 435 OG SER A 52 2.143 60.733 17.122 1.00 88.31 O
436
+ ATOM 436 C CYS A 53 -1.167 56.098 16.331 1.00 92.81 C
437
+ ATOM 437 CA CYS A 53 -0.205 57.192 15.879 1.00 93.20 C
438
+ ATOM 438 CB CYS A 53 0.678 56.671 14.746 1.00 92.65 C
439
+ ATOM 439 N CYS A 53 0.614 57.659 16.992 1.00 93.19 N
440
+ ATOM 440 O CYS A 53 -2.110 55.760 15.614 1.00 91.76 O
441
+ ATOM 441 SG CYS A 53 1.660 55.223 15.195 1.00 93.82 S
442
+ ATOM 442 C GLY A 54 -1.596 53.093 17.450 1.00 92.99 C
443
+ ATOM 443 CA GLY A 54 -1.844 54.486 17.994 1.00 93.24 C
444
+ ATOM 444 N GLY A 54 -0.945 55.485 17.438 1.00 93.22 N
445
+ ATOM 445 O GLY A 54 -2.282 52.141 17.830 1.00 92.00 O
446
+ ATOM 446 C GLY A 55 0.283 50.784 16.972 1.00 94.21 C
447
+ ATOM 447 CA GLY A 55 -0.422 51.702 15.991 1.00 93.83 C
448
+ ATOM 448 N GLY A 55 -0.751 53.001 16.560 1.00 93.80 N
449
+ ATOM 449 O GLY A 55 1.026 51.247 17.840 1.00 93.75 O
450
+ ATOM 450 C GLY A 56 1.539 47.578 17.081 1.00 93.35 C
451
+ ATOM 451 CA GLY A 56 0.633 48.575 17.777 1.00 93.91 C
452
+ ATOM 452 N GLY A 56 0.067 49.563 16.873 1.00 93.79 N
453
+ ATOM 453 O GLY A 56 1.328 47.249 15.911 1.00 91.98 O
454
+ ATOM 454 C LEU A 57 3.622 44.966 18.216 1.00 94.55 C
455
+ ATOM 455 CA LEU A 57 3.474 46.092 17.197 1.00 94.91 C
456
+ ATOM 456 CB LEU A 57 4.844 46.709 16.900 1.00 94.10 C
457
+ ATOM 457 CD1 LEU A 57 6.293 48.348 15.673 1.00 85.72 C
458
+ ATOM 458 CD2 LEU A 57 4.306 47.329 14.527 1.00 85.52 C
459
+ ATOM 459 CG LEU A 57 4.871 47.824 15.853 1.00 90.60 C
460
+ ATOM 460 N LEU A 57 2.548 47.111 17.679 1.00 94.96 N
461
+ ATOM 461 O LEU A 57 3.471 45.189 19.419 1.00 93.70 O
462
+ ATOM 462 C MET A 58 5.017 41.546 17.815 1.00 93.22 C
463
+ ATOM 463 CA MET A 58 4.103 42.526 18.542 1.00 93.94 C
464
+ ATOM 464 CB MET A 58 2.781 41.843 18.897 1.00 92.53 C
465
+ ATOM 465 CE MET A 58 0.903 38.919 18.612 1.00 80.65 C
466
+ ATOM 466 CG MET A 58 2.021 41.314 17.692 1.00 88.28 C
467
+ ATOM 467 N MET A 58 3.864 43.716 17.731 1.00 93.75 N
468
+ ATOM 468 O MET A 58 5.401 41.782 16.668 1.00 91.69 O
469
+ ATOM 469 SD MET A 58 0.394 40.597 18.146 1.00 89.35 S
470
+ ATOM 470 C ASP A 59 7.626 39.930 17.588 1.00 92.13 C
471
+ ATOM 471 CA ASP A 59 6.261 39.406 18.030 1.00 92.30 C
472
+ ATOM 472 CB ASP A 59 5.551 38.732 16.853 1.00 90.05 C
473
+ ATOM 473 CG ASP A 59 4.291 37.992 17.267 1.00 83.49 C
474
+ ATOM 474 N ASP A 59 5.438 40.479 18.579 1.00 92.60 N
475
+ ATOM 475 O ASP A 59 8.029 39.736 16.440 1.00 90.38 O
476
+ ATOM 476 OD1 ASP A 59 4.218 37.507 18.417 1.00 77.61 O
477
+ ATOM 477 OD2 ASP A 59 3.364 37.890 16.434 1.00 81.90 O
478
+ ATOM 478 C TRP A 60 10.713 40.025 18.027 1.00 89.79 C
479
+ ATOM 479 CA TRP A 60 9.660 41.102 18.266 1.00 93.08 C
480
+ ATOM 480 CB TRP A 60 10.070 41.979 19.453 1.00 92.00 C
481
+ ATOM 481 CD1 TRP A 60 8.026 43.240 20.357 1.00 84.98 C
482
+ ATOM 482 CD2 TRP A 60 9.422 44.496 19.137 1.00 86.18 C
483
+ ATOM 483 CE2 TRP A 60 8.347 45.304 19.568 1.00 90.50 C
484
+ ATOM 484 CE3 TRP A 60 10.430 45.069 18.350 1.00 85.26 C
485
+ ATOM 485 CG TRP A 60 9.196 43.181 19.652 1.00 89.81 C
486
+ ATOM 486 CH2 TRP A 60 9.252 47.194 18.469 1.00 84.41 C
487
+ ATOM 487 CZ2 TRP A 60 8.253 46.659 19.239 1.00 84.59 C
488
+ ATOM 488 CZ3 TRP A 60 10.333 46.417 18.024 1.00 84.53 C
489
+ ATOM 489 N TRP A 60 8.349 40.506 18.497 1.00 92.24 N
490
+ ATOM 490 NE1 TRP A 60 7.511 44.515 20.311 1.00 84.84 N
491
+ ATOM 491 O TRP A 60 10.800 39.054 18.782 1.00 85.09 O
492
+ ATOM 492 C ASN A 61 13.966 40.069 17.257 1.00 90.17 C
493
+ ATOM 493 CA ASN A 61 12.708 39.401 16.709 1.00 90.03 C
494
+ ATOM 494 CB ASN A 61 12.872 39.103 15.217 1.00 87.46 C
495
+ ATOM 495 CG ASN A 61 11.760 38.231 14.670 1.00 77.22 C
496
+ ATOM 496 N ASN A 61 11.523 40.220 16.940 1.00 90.62 N
497
+ ATOM 497 ND2 ASN A 61 11.180 38.642 13.549 1.00 68.77 N
498
+ ATOM 498 O ASN A 61 13.985 41.280 17.480 1.00 88.77 O
499
+ ATOM 499 OD1 ASN A 61 11.424 37.195 15.250 1.00 70.22 O
500
+ ATOM 500 C ASP A 62 16.715 40.933 17.230 1.00 88.56 C
501
+ ATOM 501 CA ASP A 62 16.164 39.736 18.002 1.00 88.82 C
502
+ ATOM 502 CB ASP A 62 17.215 38.627 18.073 1.00 87.03 C
503
+ ATOM 503 CG ASP A 62 16.942 37.621 19.178 1.00 82.47 C
504
+ ATOM 504 N ASP A 62 14.934 39.240 17.394 1.00 89.03 N
505
+ ATOM 505 O ASP A 62 17.246 41.872 17.826 1.00 87.01 O
506
+ ATOM 506 OD1 ASP A 62 15.966 37.799 19.938 1.00 80.44 O
507
+ ATOM 507 OD2 ASP A 62 17.713 36.644 19.291 1.00 80.12 O
508
+ ATOM 508 C ASN A 63 16.271 43.203 14.904 1.00 88.58 C
509
+ ATOM 509 CA ASN A 63 17.208 42.030 15.175 1.00 87.83 C
510
+ ATOM 510 CB ASN A 63 17.718 41.442 13.858 1.00 84.82 C
511
+ ATOM 511 CG ASN A 63 18.832 40.433 14.061 1.00 76.27 C
512
+ ATOM 512 N ASN A 63 16.560 41.000 15.979 1.00 88.22 N
513
+ ATOM 513 ND2 ASN A 63 18.893 39.434 13.189 1.00 68.37 N
514
+ ATOM 514 O ASN A 63 16.619 44.123 14.164 1.00 86.96 O
515
+ ATOM 515 OD1 ASN A 63 19.630 40.550 14.994 1.00 70.05 O
516
+ ATOM 516 C ASP A 64 14.681 45.447 16.030 1.00 90.69 C
517
+ ATOM 517 CA ASP A 64 14.225 44.204 15.269 1.00 91.09 C
518
+ ATOM 518 CB ASP A 64 12.813 43.809 15.706 1.00 90.35 C
519
+ ATOM 519 CG ASP A 64 12.113 42.906 14.706 1.00 89.39 C
520
+ ATOM 520 N ASP A 64 15.153 43.096 15.468 1.00 90.76 N
521
+ ATOM 521 O ASP A 64 14.942 45.383 17.233 1.00 89.59 O
522
+ ATOM 522 OD1 ASP A 64 12.515 42.880 13.522 1.00 88.90 O
523
+ ATOM 523 OD2 ASP A 64 11.149 42.216 15.103 1.00 87.56 O
524
+ ATOM 524 C GLU A 65 13.926 48.697 16.038 1.00 93.49 C
525
+ ATOM 525 CA GLU A 65 15.209 47.882 15.906 1.00 92.67 C
526
+ ATOM 526 CB GLU A 65 16.238 48.653 15.074 1.00 90.10 C
527
+ ATOM 527 CD GLU A 65 16.045 51.017 15.983 1.00 73.59 C
528
+ ATOM 528 CG GLU A 65 16.920 49.782 15.832 1.00 77.84 C
529
+ ATOM 529 N GLU A 65 14.946 46.575 15.312 1.00 92.41 N
530
+ ATOM 530 O GLU A 65 13.194 48.875 15.063 1.00 93.04 O
531
+ ATOM 531 OE1 GLU A 65 15.440 51.459 14.981 1.00 69.49 O
532
+ ATOM 532 OE2 GLU A 65 15.966 51.547 17.114 1.00 66.84 O
533
+ ATOM 533 C PRO A 66 11.915 50.848 16.457 1.00 95.01 C
534
+ ATOM 534 CA PRO A 66 12.241 49.698 17.407 1.00 94.83 C
535
+ ATOM 535 CB PRO A 66 12.346 50.194 18.851 1.00 94.36 C
536
+ ATOM 536 CD PRO A 66 14.372 48.882 18.549 1.00 93.38 C
537
+ ATOM 537 CG PRO A 66 13.280 49.236 19.517 1.00 93.89 C
538
+ ATOM 538 N PRO A 66 13.562 49.114 17.155 1.00 94.29 N
539
+ ATOM 539 O PRO A 66 10.816 50.898 15.898 1.00 94.82 O
540
+ ATOM 540 C TRP A 67 12.306 52.351 13.897 1.00 94.47 C
541
+ ATOM 541 CA TRP A 67 12.570 52.898 15.297 1.00 95.16 C
542
+ ATOM 542 CB TRP A 67 13.739 53.886 15.261 1.00 94.49 C
543
+ ATOM 543 CD1 TRP A 67 14.584 54.933 17.446 1.00 87.06 C
544
+ ATOM 544 CD2 TRP A 67 12.815 55.971 16.547 1.00 87.66 C
545
+ ATOM 545 CE2 TRP A 67 13.175 56.641 17.736 1.00 89.92 C
546
+ ATOM 546 CE3 TRP A 67 11.725 56.445 15.804 1.00 89.05 C
547
+ ATOM 547 CG TRP A 67 13.729 54.882 16.380 1.00 91.99 C
548
+ ATOM 548 CH2 TRP A 67 11.422 58.206 17.455 1.00 86.80 C
549
+ ATOM 549 CZ2 TRP A 67 12.483 57.762 18.201 1.00 88.00 C
550
+ ATOM 550 CZ3 TRP A 67 11.039 57.561 16.268 1.00 87.55 C
551
+ ATOM 551 N TRP A 67 12.843 51.815 16.235 1.00 94.96 N
552
+ ATOM 552 NE1 TRP A 67 14.256 55.989 18.266 1.00 89.96 N
553
+ ATOM 553 O TRP A 67 11.386 52.803 13.212 1.00 93.30 O
554
+ ATOM 554 C GLU A 68 11.613 50.126 12.006 1.00 94.01 C
555
+ ATOM 555 CA GLU A 68 12.968 50.810 12.165 1.00 93.80 C
556
+ ATOM 556 CB GLU A 68 14.096 49.814 11.883 1.00 91.85 C
557
+ ATOM 557 CD GLU A 68 16.520 49.480 11.203 1.00 74.39 C
558
+ ATOM 558 CG GLU A 68 15.442 50.469 11.614 1.00 79.59 C
559
+ ATOM 559 N GLU A 68 13.115 51.388 13.497 1.00 93.96 N
560
+ ATOM 560 O GLU A 68 10.945 50.291 10.983 1.00 93.29 O
561
+ ATOM 561 OE1 GLU A 68 16.223 48.269 11.094 1.00 70.13 O
562
+ ATOM 562 OE2 GLU A 68 17.673 49.918 10.988 1.00 68.52 O
563
+ ATOM 563 C GLN A 69 8.823 49.673 12.976 1.00 93.85 C
564
+ ATOM 564 CA GLN A 69 10.004 48.706 12.927 1.00 93.50 C
565
+ ATOM 565 CB GLN A 69 9.894 47.686 14.062 1.00 92.53 C
566
+ ATOM 566 CD GLN A 69 10.696 45.744 12.648 1.00 86.18 C
567
+ ATOM 567 CG GLN A 69 10.869 46.523 13.939 1.00 88.84 C
568
+ ATOM 568 N GLN A 69 11.273 49.421 13.003 1.00 93.28 N
569
+ ATOM 569 NE2 GLN A 69 11.808 45.405 12.007 1.00 84.46 N
570
+ ATOM 570 O GLN A 69 7.807 49.453 12.313 1.00 93.45 O
571
+ ATOM 571 OE1 GLN A 69 9.571 45.450 12.232 1.00 85.02 O
572
+ ATOM 572 C HIS A 70 7.774 52.370 12.395 1.00 94.36 C
573
+ ATOM 573 CA HIS A 70 7.951 51.749 13.777 1.00 94.87 C
574
+ ATOM 574 CB HIS A 70 8.310 52.831 14.797 1.00 94.31 C
575
+ ATOM 575 CD2 HIS A 70 5.931 53.858 14.657 1.00 87.74 C
576
+ ATOM 576 CE1 HIS A 70 5.984 55.022 16.513 1.00 88.97 C
577
+ ATOM 577 CG HIS A 70 7.140 53.657 15.231 1.00 92.19 C
578
+ ATOM 578 N HIS A 70 8.970 50.705 13.759 1.00 94.70 N
579
+ ATOM 579 ND1 HIS A 70 7.144 54.398 16.393 1.00 87.18 N
580
+ ATOM 580 NE2 HIS A 70 5.231 54.711 15.473 1.00 90.08 N
581
+ ATOM 581 O HIS A 70 6.650 52.505 11.910 1.00 93.39 O
582
+ ATOM 582 C ALA A 71 8.353 52.420 9.403 1.00 93.84 C
583
+ ATOM 583 CA ALA A 71 8.853 53.381 10.478 1.00 94.47 C
584
+ ATOM 584 CB ALA A 71 10.243 53.899 10.119 1.00 93.83 C
585
+ ATOM 585 N ALA A 71 8.872 52.738 11.789 1.00 94.64 N
586
+ ATOM 586 O ALA A 71 7.663 52.830 8.468 1.00 92.54 O
587
+ ATOM 587 C LEU A 72 6.894 49.902 8.515 1.00 92.09 C
588
+ ATOM 588 CA LEU A 72 8.389 50.208 8.523 1.00 92.26 C
589
+ ATOM 589 CB LEU A 72 9.184 48.925 8.776 1.00 90.62 C
590
+ ATOM 590 CD1 LEU A 72 9.308 48.204 6.378 1.00 73.72 C
591
+ ATOM 591 CD2 LEU A 72 9.744 46.545 8.209 1.00 73.27 C
592
+ ATOM 592 CG LEU A 72 8.944 47.776 7.796 1.00 82.33 C
593
+ ATOM 593 N LEU A 72 8.707 51.213 9.533 1.00 92.91 N
594
+ ATOM 594 O LEU A 72 6.262 49.906 7.456 1.00 90.84 O
595
+ ATOM 595 C TRP A 73 3.923 50.296 9.927 1.00 89.32 C
596
+ ATOM 596 CA TRP A 73 4.916 49.149 9.767 1.00 91.60 C
597
+ ATOM 597 CB TRP A 73 4.778 48.172 10.937 1.00 88.61 C
598
+ ATOM 598 CD1 TRP A 73 6.675 46.476 11.272 1.00 69.90 C
599
+ ATOM 599 CD2 TRP A 73 5.043 45.779 9.908 1.00 72.24 C
600
+ ATOM 600 CE2 TRP A 73 6.017 44.761 10.004 1.00 74.59 C
601
+ ATOM 601 CE3 TRP A 73 3.916 45.567 9.102 1.00 70.52 C
602
+ ATOM 602 CG TRP A 73 5.484 46.866 10.726 1.00 77.71 C
603
+ ATOM 603 CH2 TRP A 73 4.787 43.366 8.541 1.00 71.80 C
604
+ ATOM 604 CZ2 TRP A 73 5.897 43.547 9.322 1.00 75.98 C
605
+ ATOM 605 CZ3 TRP A 73 3.800 44.358 8.424 1.00 72.24 C
606
+ ATOM 606 N TRP A 73 6.282 49.652 9.677 1.00 90.40 N
607
+ ATOM 607 NE1 TRP A 73 7.002 45.211 10.841 1.00 77.80 N
608
+ ATOM 608 O TRP A 73 2.743 50.156 9.596 1.00 85.95 O
609
+ ATOM 609 C LEU A 74 4.135 53.803 10.100 1.00 90.33 C
610
+ ATOM 610 CA LEU A 74 3.549 52.543 10.728 1.00 91.26 C
611
+ ATOM 611 CB LEU A 74 3.374 52.742 12.236 1.00 90.14 C
612
+ ATOM 612 CD1 LEU A 74 2.986 51.783 14.519 1.00 84.42 C
613
+ ATOM 613 CD2 LEU A 74 1.372 51.290 12.662 1.00 84.35 C
614
+ ATOM 614 CG LEU A 74 2.831 51.547 13.019 1.00 88.35 C
615
+ ATOM 615 N LEU A 74 4.396 51.385 10.460 1.00 91.34 N
616
+ ATOM 616 O LEU A 74 4.409 54.780 10.800 1.00 87.33 O
617
+ ATOM 617 C SER A 75 4.301 56.135 8.018 1.00 89.88 C
618
+ ATOM 618 CA SER A 75 5.020 54.790 8.026 1.00 90.80 C
619
+ ATOM 619 CB SER A 75 5.222 54.303 6.590 1.00 88.54 C
620
+ ATOM 620 N SER A 75 4.281 53.800 8.803 1.00 90.83 N
621
+ ATOM 621 O SER A 75 4.895 57.162 7.682 1.00 87.05 O
622
+ ATOM 622 OG SER A 75 3.976 54.050 5.964 1.00 80.59 O
623
+ ATOM 623 C GLN A 76 2.277 58.121 9.829 1.00 91.54 C
624
+ ATOM 624 CA GLN A 76 2.224 57.465 8.452 1.00 91.23 C
625
+ ATOM 625 CB GLN A 76 0.769 57.224 8.042 1.00 88.74 C
626
+ ATOM 626 CD GLN A 76 1.144 57.640 5.573 1.00 73.62 C
627
+ ATOM 627 CG GLN A 76 0.611 56.687 6.626 1.00 78.14 C
628
+ ATOM 628 N GLN A 76 2.974 56.214 8.436 1.00 91.48 N
629
+ ATOM 629 NE2 GLN A 76 1.775 57.091 4.541 1.00 61.48 N
630
+ ATOM 630 O GLN A 76 1.615 59.132 10.067 1.00 90.23 O
631
+ ATOM 631 OE1 GLN A 76 0.989 58.861 5.686 1.00 68.60 O
632
+ ATOM 632 C CYS A 77 3.774 59.468 12.028 1.00 92.04 C
633
+ ATOM 633 CA CYS A 77 3.136 58.083 12.018 1.00 93.00 C
634
+ ATOM 634 CB CYS A 77 3.936 57.138 12.914 1.00 92.45 C
635
+ ATOM 635 N CYS A 77 3.056 57.555 10.662 1.00 92.59 N
636
+ ATOM 636 O CYS A 77 4.921 59.630 11.607 1.00 90.51 O
637
+ ATOM 637 SG CYS A 77 4.150 57.744 14.603 1.00 94.33 S
638
+ ATOM 638 C ARG A 78 4.868 61.864 13.597 1.00 92.38 C
639
+ ATOM 639 CA ARG A 78 3.664 61.763 12.668 1.00 91.76 C
640
+ ATOM 640 CB ARG A 78 2.566 62.724 13.126 1.00 89.82 C
641
+ ATOM 641 CD ARG A 78 0.491 64.026 12.539 1.00 73.81 C
642
+ ATOM 642 CG ARG A 78 1.476 62.954 12.092 1.00 78.74 C
643
+ ATOM 643 CZ ARG A 78 -1.560 65.107 11.678 1.00 64.56 C
644
+ ATOM 644 N ARG A 78 3.159 60.395 12.611 1.00 91.78 N
645
+ ATOM 645 NE ARG A 78 -0.569 64.228 11.555 1.00 66.79 N
646
+ ATOM 646 NH1 ARG A 78 -1.646 65.885 12.751 1.00 47.60 N
647
+ ATOM 647 NH2 ARG A 78 -2.471 65.208 10.722 1.00 41.99 N
648
+ ATOM 648 O ARG A 78 5.777 62.663 13.361 1.00 91.78 O
649
+ ATOM 649 C PHE A 79 7.217 60.629 14.902 1.00 93.44 C
650
+ ATOM 650 CA PHE A 79 5.934 61.095 15.582 1.00 93.45 C
651
+ ATOM 651 CB PHE A 79 5.629 60.206 16.791 1.00 93.16 C
652
+ ATOM 652 CD1 PHE A 79 7.122 61.216 18.546 1.00 92.24 C
653
+ ATOM 653 CD2 PHE A 79 7.463 58.927 17.941 1.00 91.98 C
654
+ ATOM 654 CE1 PHE A 79 8.169 61.134 19.461 1.00 92.07 C
655
+ ATOM 655 CE2 PHE A 79 8.510 58.838 18.853 1.00 92.23 C
656
+ ATOM 656 CG PHE A 79 6.761 60.115 17.779 1.00 93.01 C
657
+ ATOM 657 CZ PHE A 79 8.862 59.944 19.612 1.00 91.98 C
658
+ ATOM 658 N PHE A 79 4.818 61.086 14.643 1.00 92.85 N
659
+ ATOM 659 O PHE A 79 8.277 61.233 15.085 1.00 93.08 O
660
+ ATOM 660 C VAL A 80 8.764 60.162 12.405 1.00 93.86 C
661
+ ATOM 661 CA VAL A 80 8.290 59.098 13.392 1.00 94.18 C
662
+ ATOM 662 CB VAL A 80 7.990 57.777 12.648 1.00 93.54 C
663
+ ATOM 663 CG1 VAL A 80 9.199 57.335 11.824 1.00 90.50 C
664
+ ATOM 664 CG2 VAL A 80 7.588 56.686 13.640 1.00 89.95 C
665
+ ATOM 665 N VAL A 80 7.119 59.583 14.116 1.00 94.08 N
666
+ ATOM 666 O VAL A 80 9.962 60.437 12.308 1.00 93.03 O
667
+ ATOM 667 C LYS A 81 8.902 62.943 11.419 1.00 93.58 C
668
+ ATOM 668 CA LYS A 81 8.209 61.761 10.748 1.00 93.52 C
669
+ ATOM 669 CB LYS A 81 6.967 62.239 9.996 1.00 91.98 C
670
+ ATOM 670 CD LYS A 81 5.257 61.812 8.198 1.00 74.44 C
671
+ ATOM 671 CE LYS A 81 4.660 60.778 7.253 1.00 65.90 C
672
+ ATOM 672 CG LYS A 81 6.461 61.258 8.949 1.00 80.54 C
673
+ ATOM 673 N LYS A 81 7.854 60.735 11.725 1.00 93.72 N
674
+ ATOM 674 NZ LYS A 81 3.409 61.274 6.605 1.00 57.62 N
675
+ ATOM 675 O LYS A 81 9.892 63.464 10.904 1.00 92.80 O
676
+ ATOM 676 C LEU A 82 10.301 64.199 13.829 1.00 92.76 C
677
+ ATOM 677 CA LEU A 82 8.900 64.507 13.313 1.00 92.34 C
678
+ ATOM 678 CB LEU A 82 7.983 64.879 14.481 1.00 90.71 C
679
+ ATOM 679 CD1 LEU A 82 8.303 67.366 14.483 1.00 70.02 C
680
+ ATOM 680 CD2 LEU A 82 7.551 66.198 16.573 1.00 70.10 C
681
+ ATOM 681 CG LEU A 82 8.404 66.091 15.314 1.00 80.43 C
682
+ ATOM 682 N LEU A 82 8.355 63.371 12.578 1.00 92.47 N
683
+ ATOM 683 O LEU A 82 11.203 65.034 13.726 1.00 92.18 O
684
+ ATOM 684 C MET A 83 12.828 62.157 14.083 1.00 93.74 C
685
+ ATOM 685 CA MET A 83 11.751 62.647 15.044 1.00 93.84 C
686
+ ATOM 686 CB MET A 83 11.489 61.590 16.118 1.00 93.33 C
687
+ ATOM 687 CE MET A 83 12.671 62.825 18.944 1.00 85.96 C
688
+ ATOM 688 CG MET A 83 10.582 62.069 17.241 1.00 91.53 C
689
+ ATOM 689 N MET A 83 10.520 62.967 14.328 1.00 93.67 N
690
+ ATOM 690 O MET A 83 14.018 62.394 14.302 1.00 93.06 O
691
+ ATOM 691 SD MET A 83 11.243 63.553 18.093 1.00 91.38 S
692
+ ATOM 692 C LYS A 84 13.436 61.381 10.751 1.00 93.04 C
693
+ ATOM 693 CA LYS A 84 13.444 60.789 12.158 1.00 93.77 C
694
+ ATOM 694 CB LYS A 84 13.184 59.283 12.095 1.00 93.36 C
695
+ ATOM 695 CD LYS A 84 14.635 58.694 14.065 1.00 90.16 C
696
+ ATOM 696 CE LYS A 84 15.661 57.888 13.280 1.00 87.79 C
697
+ ATOM 697 CG LYS A 84 13.248 58.587 13.446 1.00 92.39 C
698
+ ATOM 698 N LYS A 84 12.456 61.445 13.010 1.00 94.04 N
699
+ ATOM 699 NZ LYS A 84 16.977 57.828 13.986 1.00 84.82 N
700
+ ATOM 700 O LYS A 84 14.436 61.303 10.034 1.00 91.46 O
701
+ ATOM 701 C GLY A 85 11.661 61.562 7.981 1.00 92.95 C
702
+ ATOM 702 CA GLY A 85 12.158 62.513 9.053 1.00 93.04 C
703
+ ATOM 703 N GLY A 85 12.248 61.896 10.367 1.00 92.84 N
704
+ ATOM 704 O GLY A 85 11.717 60.342 8.151 1.00 92.12 O
705
+ ATOM 705 C GLN A 86 11.673 60.479 5.070 1.00 93.08 C
706
+ ATOM 706 CA GLN A 86 10.610 61.331 5.758 1.00 93.20 C
707
+ ATOM 707 CB GLN A 86 9.935 62.251 4.738 1.00 91.91 C
708
+ ATOM 708 CD GLN A 86 8.008 60.687 4.240 1.00 85.95 C
709
+ ATOM 709 CG GLN A 86 9.147 61.509 3.668 1.00 88.00 C
710
+ ATOM 710 N GLN A 86 11.185 62.111 6.849 1.00 92.79 N
711
+ ATOM 711 NE2 GLN A 86 7.947 59.415 3.862 1.00 85.37 N
712
+ ATOM 712 O GLN A 86 11.387 59.372 4.611 1.00 92.27 O
713
+ ATOM 713 OE1 GLN A 86 7.191 61.190 5.019 1.00 85.15 O
714
+ ATOM 714 C LEU A 87 14.199 58.930 5.077 1.00 93.43 C
715
+ ATOM 715 CA LEU A 87 13.954 60.239 4.335 1.00 93.40 C
716
+ ATOM 716 CB LEU A 87 15.240 61.070 4.303 1.00 91.68 C
717
+ ATOM 717 CD1 LEU A 87 16.137 60.144 2.154 1.00 73.29 C
718
+ ATOM 718 CD2 LEU A 87 17.675 61.320 3.751 1.00 73.67 C
719
+ ATOM 719 CG LEU A 87 16.447 60.426 3.621 1.00 82.03 C
720
+ ATOM 720 N LEU A 87 12.872 60.995 4.958 1.00 93.34 N
721
+ ATOM 721 O LEU A 87 14.418 57.889 4.453 1.00 92.60 O
722
+ ATOM 722 C TYR A 88 13.309 56.826 6.892 1.00 92.90 C
723
+ ATOM 723 CA TYR A 88 14.398 57.841 7.218 1.00 93.25 C
724
+ ATOM 724 CB TYR A 88 14.369 58.174 8.713 1.00 93.05 C
725
+ ATOM 725 CD1 TYR A 88 15.782 56.428 9.866 1.00 91.92 C
726
+ ATOM 726 CD2 TYR A 88 13.418 56.366 10.193 1.00 91.76 C
727
+ ATOM 727 CE1 TYR A 88 15.932 55.314 10.688 1.00 91.48 C
728
+ ATOM 728 CE2 TYR A 88 13.555 55.253 11.017 1.00 91.55 C
729
+ ATOM 729 CG TYR A 88 14.525 56.968 9.607 1.00 92.83 C
730
+ ATOM 730 CZ TYR A 88 14.814 54.736 11.258 1.00 90.51 C
731
+ ATOM 731 N TYR A 88 14.240 59.052 6.420 1.00 92.96 N
732
+ ATOM 732 O TYR A 88 13.595 55.645 6.681 1.00 92.04 O
733
+ ATOM 733 OH TYR A 88 14.955 53.635 12.072 1.00 88.66 O
734
+ ATOM 734 C ILE A 89 11.149 55.743 5.181 1.00 92.49 C
735
+ ATOM 735 CA ILE A 89 10.989 56.368 6.564 1.00 93.24 C
736
+ ATOM 736 CB ILE A 89 9.656 57.146 6.649 1.00 92.70 C
737
+ ATOM 737 CD1 ILE A 89 8.255 58.611 8.215 1.00 89.25 C
738
+ ATOM 738 CG1 ILE A 89 9.409 57.627 8.083 1.00 91.53 C
739
+ ATOM 739 CG2 ILE A 89 8.494 56.281 6.153 1.00 91.15 C
740
+ ATOM 740 N ILE A 89 12.130 57.232 6.850 1.00 93.00 N
741
+ ATOM 741 O ILE A 89 10.951 54.537 5.010 1.00 91.30 O
742
+ ATOM 742 C ASP A 90 12.862 54.996 2.813 1.00 90.71 C
743
+ ATOM 743 CA ASP A 90 11.722 56.011 2.874 1.00 91.40 C
744
+ ATOM 744 CB ASP A 90 11.995 57.167 1.908 1.00 90.42 C
745
+ ATOM 745 CG ASP A 90 10.801 58.089 1.736 1.00 87.52 C
746
+ ATOM 746 N ASP A 90 11.538 56.512 4.232 1.00 91.63 N
747
+ ATOM 747 O ASP A 90 12.765 53.987 2.111 1.00 89.18 O
748
+ ATOM 748 OD1 ASP A 90 9.668 57.691 2.082 1.00 85.53 O
749
+ ATOM 749 OD2 ASP A 90 10.995 59.223 1.248 1.00 84.83 O
750
+ ATOM 750 C THR A 91 14.621 53.033 4.139 1.00 89.27 C
751
+ ATOM 751 CA THR A 91 14.992 54.386 3.538 1.00 89.60 C
752
+ ATOM 752 CB THR A 91 16.162 55.000 4.328 1.00 88.04 C
753
+ ATOM 753 CG2 THR A 91 17.347 54.042 4.389 1.00 77.32 C
754
+ ATOM 754 N THR A 91 13.838 55.278 3.521 1.00 90.34 N
755
+ ATOM 755 O THR A 91 14.988 51.987 3.601 1.00 87.74 O
756
+ ATOM 756 OG1 THR A 91 16.575 56.215 3.692 1.00 78.60 O
757
+ ATOM 757 C VAL A 92 12.602 51.024 4.997 1.00 87.13 C
758
+ ATOM 758 CA VAL A 92 13.551 51.817 5.893 1.00 89.11 C
759
+ ATOM 759 CB VAL A 92 12.883 52.103 7.256 1.00 87.65 C
760
+ ATOM 760 CG1 VAL A 92 12.266 50.829 7.833 1.00 78.93 C
761
+ ATOM 761 CG2 VAL A 92 13.895 52.699 8.233 1.00 78.24 C
762
+ ATOM 762 N VAL A 92 13.947 53.051 5.222 1.00 89.70 N
763
+ ATOM 763 O VAL A 92 12.710 49.799 4.899 1.00 83.89 O
764
+ ATOM 764 C ALA A 93 11.399 50.349 2.281 1.00 84.51 C
765
+ ATOM 765 CA ALA A 93 10.698 51.023 3.457 1.00 85.95 C
766
+ ATOM 766 CB ALA A 93 9.679 52.041 2.953 1.00 84.42 C
767
+ ATOM 767 N ALA A 93 11.664 51.665 4.345 1.00 86.87 N
768
+ ATOM 768 O ALA A 93 10.911 49.348 1.751 1.00 81.65 O
769
+ ATOM 769 C ALA A 94 14.137 49.127 1.154 1.00 80.14 C
770
+ ATOM 770 CA ALA A 94 13.252 50.313 0.781 1.00 82.39 C
771
+ ATOM 771 CB ALA A 94 14.092 51.428 0.164 1.00 80.22 C
772
+ ATOM 772 N ALA A 94 12.524 50.810 1.946 1.00 83.19 N
773
+ ATOM 773 O ALA A 94 14.628 48.412 0.277 1.00 76.38 O
774
+ ATOM 774 C LYS A 95 14.969 46.527 2.361 1.00 76.39 C
775
+ ATOM 775 CA LYS A 95 15.372 47.912 2.858 1.00 78.08 C
776
+ ATOM 776 CB LYS A 95 15.485 47.910 4.382 1.00 74.81 C
777
+ ATOM 777 CD LYS A 95 16.615 48.828 6.437 1.00 67.63 C
778
+ ATOM 778 CE LYS A 95 17.586 49.865 6.982 1.00 61.23 C
779
+ ATOM 779 CG LYS A 95 16.412 48.983 4.936 1.00 69.66 C
780
+ ATOM 780 N LYS A 95 14.418 48.926 2.416 1.00 79.73 N
781
+ ATOM 781 NZ LYS A 95 17.801 49.706 8.451 1.00 54.63 N
782
+ ATOM 782 O LYS A 95 15.804 45.779 1.847 1.00 71.28 O
783
+ ATOM 783 C PRO A 96 13.734 44.540 0.650 1.00 72.14 C
784
+ ATOM 784 CA PRO A 96 13.448 44.696 2.141 1.00 71.03 C
785
+ ATOM 785 CB PRO A 96 11.952 44.549 2.429 1.00 67.16 C
786
+ ATOM 786 CD PRO A 96 12.721 46.672 3.329 1.00 64.45 C
787
+ ATOM 787 CG PRO A 96 11.643 45.630 3.413 1.00 64.47 C
788
+ ATOM 788 N PRO A 96 13.756 46.039 2.639 1.00 72.24 N
789
+ ATOM 789 O PRO A 96 14.167 43.471 0.209 1.00 69.53 O
790
+ ATOM 790 C VAL A 97 15.120 45.236 -1.885 1.00 59.29 C
791
+ ATOM 791 CA VAL A 97 13.627 45.395 -1.609 1.00 62.71 C
792
+ ATOM 792 CB VAL A 97 13.076 46.635 -2.349 1.00 54.70 C
793
+ ATOM 793 CG1 VAL A 97 13.372 46.546 -3.845 1.00 43.57 C
794
+ ATOM 794 CG2 VAL A 97 11.575 46.778 -2.106 1.00 41.52 C
795
+ ATOM 795 N VAL A 97 13.396 45.482 -0.170 1.00 59.64 N
796
+ ATOM 796 O VAL A 97 15.521 44.414 -2.712 1.00 57.11 O
797
+ ATOM 797 C LEU A 98 17.904 44.527 -0.868 1.00 58.14 C
798
+ ATOM 798 CA LEU A 98 17.368 45.881 -1.320 1.00 63.61 C
799
+ ATOM 799 CB LEU A 98 18.051 47.002 -0.533 1.00 55.11 C
800
+ ATOM 800 CD1 LEU A 98 18.353 49.442 -0.035 1.00 42.59 C
801
+ ATOM 801 CD2 LEU A 98 18.480 48.622 -2.403 1.00 49.00 C
802
+ ATOM 802 CG LEU A 98 17.821 48.427 -1.042 1.00 49.81 C
803
+ ATOM 803 N LEU A 98 15.920 45.950 -1.155 1.00 58.21 N
804
+ ATOM 804 O LEU A 98 18.826 43.984 -1.480 1.00 57.74 O
805
+ ATOM 805 C ALA A 99 17.569 41.710 -0.399 1.00 60.71 C
806
+ ATOM 806 CA ALA A 99 17.842 42.796 0.638 1.00 61.48 C
807
+ ATOM 807 CB ALA A 99 17.152 42.453 1.956 1.00 58.48 C
808
+ ATOM 808 N ALA A 99 17.403 44.103 0.158 1.00 61.24 N
809
+ ATOM 809 O ALA A 99 18.388 40.807 -0.592 1.00 60.23 O
810
+ ATOM 810 C GLU A 100 17.026 40.836 -3.212 1.00 57.95 C
811
+ ATOM 811 CA GLU A 100 16.076 40.750 -2.021 1.00 62.68 C
812
+ ATOM 812 CB GLU A 100 14.632 40.965 -2.484 1.00 54.97 C
813
+ ATOM 813 CD GLU A 100 12.161 40.690 -1.965 1.00 55.15 C
814
+ ATOM 814 CG GLU A 100 13.589 40.440 -1.509 1.00 50.61 C
815
+ ATOM 815 N GLU A 100 16.433 41.719 -0.990 1.00 57.58 N
816
+ ATOM 816 O GLU A 100 17.427 39.812 -3.769 1.00 58.37 O
817
+ ATOM 817 OE1 GLU A 100 11.964 41.180 -3.100 1.00 59.56 O
818
+ ATOM 818 OE2 GLU A 100 11.231 40.396 -1.181 1.00 53.90 O
819
+ ATOM 819 C GLU A 101 19.532 41.670 -4.603 1.00 55.58 C
820
+ ATOM 820 CA GLU A 101 18.142 42.247 -4.859 1.00 63.37 C
821
+ ATOM 821 CB GLU A 101 18.246 43.736 -5.200 1.00 52.67 C
822
+ ATOM 822 CD GLU A 101 17.121 45.778 -6.206 1.00 52.60 C
823
+ ATOM 823 CG GLU A 101 17.018 44.292 -5.906 1.00 47.83 C
824
+ ATOM 824 N GLU A 101 17.266 42.044 -3.709 1.00 55.56 N
825
+ ATOM 825 O GLU A 101 20.149 41.100 -5.505 1.00 54.50 O
826
+ ATOM 826 OE1 GLU A 101 18.084 46.427 -5.739 1.00 65.11 O
827
+ ATOM 827 OE2 GLU A 101 16.230 46.299 -6.915 1.00 57.19 O
828
+ ATOM 828 C LYS A 102 21.418 39.865 -3.073 1.00 60.46 C
829
+ ATOM 829 CA LYS A 102 21.399 41.391 -3.048 1.00 66.86 C
830
+ ATOM 830 CB LYS A 102 21.834 41.898 -1.672 1.00 57.61 C
831
+ ATOM 831 CD LYS A 102 22.996 43.676 -0.321 1.00 56.30 C
832
+ ATOM 832 CE LYS A 102 23.623 45.063 -0.339 1.00 46.41 C
833
+ ATOM 833 CG LYS A 102 22.475 43.278 -1.696 1.00 52.35 C
834
+ ATOM 834 N LYS A 102 20.076 41.906 -3.390 1.00 59.56 N
835
+ ATOM 835 NZ LYS A 102 24.137 45.457 1.007 1.00 42.75 N
836
+ ATOM 836 O LYS A 102 22.406 39.258 -3.488 1.00 60.56 O
837
+ ATOM 837 C GLU A 103 20.318 37.300 -4.087 1.00 56.72 C
838
+ ATOM 838 CA GLU A 103 20.284 37.821 -2.653 1.00 64.61 C
839
+ ATOM 839 CB GLU A 103 19.017 37.332 -1.946 1.00 53.58 C
840
+ ATOM 840 CD GLU A 103 17.886 36.765 0.257 1.00 53.42 C
841
+ ATOM 841 CG GLU A 103 19.157 37.230 -0.433 1.00 47.99 C
842
+ ATOM 842 N GLU A 103 20.361 39.278 -2.619 1.00 55.89 N
843
+ ATOM 843 O GLU A 103 20.896 36.245 -4.356 1.00 57.26 O
844
+ ATOM 844 OE1 GLU A 103 16.920 36.382 -0.443 1.00 60.15 O
845
+ ATOM 845 OE2 GLU A 103 17.853 36.784 1.507 1.00 53.42 O
846
+ ATOM 846 C GLU A 104 20.993 37.760 -7.080 1.00 55.16 C
847
+ ATOM 847 CA GLU A 104 19.653 37.604 -6.366 1.00 63.72 C
848
+ ATOM 848 CB GLU A 104 18.561 38.359 -7.128 1.00 53.63 C
849
+ ATOM 849 CD GLU A 104 16.072 38.721 -7.490 1.00 52.12 C
850
+ ATOM 850 CG GLU A 104 17.147 37.934 -6.756 1.00 48.82 C
851
+ ATOM 851 N GLU A 104 19.733 38.075 -4.985 1.00 57.65 N
852
+ ATOM 852 O GLU A 104 21.299 37.006 -8.006 1.00 52.98 O
853
+ ATOM 853 OE1 GLU A 104 16.418 39.602 -8.309 1.00 62.78 O
854
+ ATOM 854 OE2 GLU A 104 14.875 38.454 -7.242 1.00 55.66 O
855
+ ATOM 855 C SER A 105 24.236 37.534 -6.425 1.00 46.09 C
856
+ ATOM 856 CA SER A 105 23.301 38.552 -7.070 1.00 53.48 C
857
+ ATOM 857 CB SER A 105 23.864 39.962 -6.887 1.00 45.71 C
858
+ ATOM 858 N SER A 105 21.956 38.461 -6.511 1.00 47.05 N
859
+ ATOM 859 O SER A 105 25.066 36.928 -7.106 1.00 45.98 O
860
+ ATOM 860 OG SER A 105 22.823 40.924 -6.887 1.00 39.84 O
861
+ TER 861 SER A 105
862
+ END
1jd5/1jd5_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ke5/1ke5_ligand.mol2 ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ke5_ligand
7
+ 38 40 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 -9.5330 52.7730 40.6960 N.am 1 LS1 -0.2443
14
+ 2 C2 -9.9690 51.9100 39.7440 C.2 1 LS1 0.2007
15
+ 3 C3 -9.3390 50.5690 39.9840 C.2 1 LS1 0.0596
16
+ 4 C4 -7.5730 49.8180 41.8530 C.ar 1 LS1 -0.0791
17
+ 5 C5 -6.8050 50.3380 43.0180 C.ar 1 LS1 -0.0852
18
+ 6 C6 -6.9720 51.7510 43.4380 C.ar 1 LS1 -0.0831
19
+ 7 C7 -7.8640 52.6690 42.6680 C.ar 1 LS1 -0.0491
20
+ 8 C8 -8.6350 52.1420 41.5260 C.ar 1 LS1 0.0620
21
+ 9 C9 -8.4880 50.7530 41.1260 C.ar 1 LS1 -0.0121
22
+ 10 O11 -10.7110 52.1550 38.7830 O.2 1 LS1 -0.3983
23
+ 11 C12 -9.4920 49.4720 39.2340 C.2 1 LS1 0.0578
24
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1ke5/1ke5_ligand.sdf ADDED
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+ $$$$
1ke5/1ke5_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ke5/1ke5_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1loq/1loq_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1loq/1loq_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1os5/1os5_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
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+
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12
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1os5/1os5_ligand.sdf ADDED
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72
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73
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74
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75
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76
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77
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78
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79
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80
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81
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82
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83
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84
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85
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86
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87
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89
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90
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91
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92
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93
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94
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95
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97
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98
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104
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106
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107
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108
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109
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110
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111
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112
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113
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114
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115
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116
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117
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118
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119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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140
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141
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142
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143
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144
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145
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146
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147
+ 33 68 1 0 0 0
148
+ 34 69 1 0 0 0
149
+ 34 70 1 0 0 0
150
+ 35 71 1 0 0 0
151
+ 35 72 1 0 0 0
152
+ M END
153
+ $$$$
1os5/1os5_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1os5/1os5_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1rev/1rev_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1rev/1rev_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wht/1wht_ligand.mol2 ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1wht_ligand
7
+ 25 25 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 66.2650 32.3170 71.9920 C.2 1 BZS 0.0368
14
+ 2 C2 65.8040 33.7440 72.3260 C.3 1 BZS 0.0164
15
+ 3 CA 64.4170 33.8480 73.0340 C.3 1 BZS 0.0328
16
+ 4 C 63.3680 33.0550 72.3240 C.2 1 BZS 0.0414
17
+ 5 CB 63.8890 35.2680 73.1360 C.3 1 BZS -0.0032
18
+ 6 CG 63.8640 35.9840 71.8330 C.ar 1 BZS -0.0410
19
+ 7 CD1 62.8890 35.7060 70.8730 C.ar 1 BZS -0.0602
20
+ 8 CD2 64.8570 36.9340 71.5690 C.ar 1 BZS -0.0602
21
+ 9 CE1 62.9350 36.4120 69.6660 C.ar 1 BZS -0.0686
22
+ 10 CE2 64.8970 37.6770 70.3890 C.ar 1 BZS -0.0686
23
+ 11 CZ 63.9190 37.3880 69.4310 C.ar 1 BZS -0.0687
24
+ 12 O1 66.1820 31.3660 72.8620 O.co2 1 BZS -0.5689
25
+ 13 O2 66.7490 32.1670 70.8690 O.co2 1 BZS -0.5689
26
+ 14 O3 62.3620 32.8050 72.9780 O.co2 1 BZS -0.5684
27
+ 15 O4 63.5310 32.7750 71.1280 O.co2 1 BZS -0.5684
28
+ 16 H1 65.7491 34.3123 71.3858 H 1 BZS 0.0453
29
+ 17 H2 66.5574 34.1989 72.9859 H 1 BZS 0.0453
30
+ 18 H3 64.5363 33.4473 74.0514 H 1 BZS 0.0506
31
+ 19 H4 64.5313 35.8298 73.8302 H 1 BZS 0.0448
32
+ 20 H5 62.8639 35.2311 73.5332 H 1 BZS 0.0448
33
+ 21 H6 62.1194 34.9652 71.0574 H 1 BZS 0.0557
34
+ 22 H7 65.6278 37.0996 72.3130 H 1 BZS 0.0557
35
+ 23 H8 62.1988 36.2027 68.8984 H 1 BZS 0.0599
36
+ 24 H9 65.6484 38.4403 70.2225 H 1 BZS 0.0599
37
+ 25 H10 63.9201 37.9266 68.4903 H 1 BZS 0.0559
38
+ @<TRIPOS>BOND
39
+ 1 1 13 ar
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
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46
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47
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48
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49
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50
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51
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52
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53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
+ 25 11 25 1
64
+ @<TRIPOS>SUBSTRUCTURE
65
+ 1 BZS 1
66
+
1wht/1wht_ligand.sdf ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1wht_ligand
2
+ -I-interpret-
3
+
4
+ 27 27 0 0 0 0 0 0 0 0999 V2000
5
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
+ 64.5543 35.8189 73.8008 H 0 0 0 0 0
24
+ 62.8630 35.2116 73.4996 H 0 0 0 0 0
25
+ 62.1151 34.9612 71.0584 H 0 0 0 0 0
26
+ 65.6321 37.1005 72.3171 H 0 0 0 0 0
27
+ 62.1947 36.2015 68.8942 H 0 0 0 0 0
28
+ 65.6526 38.4446 70.2216 H 0 0 0 0 0
29
+ 63.9201 37.9296 68.4851 H 0 0 0 0 0
30
+ 65.7740 31.7018 73.6635 H 0 0 0 0 0
31
+ 64.3987 33.0736 70.8460 H 0 0 0 0 0
32
+ 1 13 2 0 0 0
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
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42
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43
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44
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46
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47
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48
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49
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50
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51
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52
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53
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54
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55
+ 10 24 1 0 0 0
56
+ 11 25 1 0 0 0
57
+ 12 26 1 0 0 0
58
+ 15 27 1 0 0 0
59
+ M END
60
+ $$$$
1wht/1wht_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wht/1wht_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2cbv/2cbv_ligand.mol2 ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2cbv_ligand
7
+ 26 27 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O2 0.5890 12.8770 10.4180 O.3 1 CGB -0.3478
14
+ 2 C2 0.0470 11.6450 9.9450 C.3 1 CGB 0.1201
15
+ 3 N1 -1.0440 11.1990 10.7870 N.4 1 CGB 0.2572
16
+ 4 C8 1.0120 10.4680 10.0590 C.3 1 CGB 0.0273
17
+ 5 C7 0.1160 9.2460 10.2830 C.3 1 CGB 0.0008
18
+ 6 C6 -1.3000 9.8280 10.4470 C.3 1 CGB 0.0096
19
+ 7 C3 -0.4540 11.7630 8.4880 C.3 1 CGB 0.1548
20
+ 8 O3 0.6860 12.0520 7.6640 O.3 1 CGB -0.3808
21
+ 9 C4 -1.1870 10.4680 8.0340 C.3 1 CGB 0.1202
22
+ 10 O4 -1.9360 10.6990 6.8430 O.3 1 CGB -0.3861
23
+ 11 C5 -2.0920 9.8960 9.1280 C.3 1 CGB 0.1261
24
+ 12 O5 -2.5690 8.5760 8.7990 O.3 1 CGB -0.3835
25
+ 13 H1 -0.0895 13.5419 10.4153 H 1 CGB 0.2158
26
+ 14 H2 -1.8652 11.7578 10.6152 H 1 CGB 0.2049
27
+ 15 H3 -0.7846 11.2725 11.7583 H 1 CGB 0.2049
28
+ 16 H4 1.6952 10.6083 10.9096 H 1 CGB 0.0352
29
+ 17 H5 1.5964 10.3553 9.1339 H 1 CGB 0.0352
30
+ 18 H6 0.4199 8.7025 11.1898 H 1 CGB 0.0324
31
+ 19 H7 0.1596 8.5685 9.4175 H 1 CGB 0.0324
32
+ 20 H8 -1.8673 9.2886 11.2197 H 1 CGB 0.0878
33
+ 21 H9 -1.1644 12.6000 8.4198 H 1 CGB 0.0708
34
+ 22 H10 1.0815 12.8680 7.9474 H 1 CGB 0.2103
35
+ 23 H11 -0.4183 9.7139 7.8097 H 1 CGB 0.0650
36
+ 24 H12 -2.3740 9.8965 6.5851 H 1 CGB 0.2100
37
+ 25 H13 -2.9573 10.5630 9.2560 H 1 CGB 0.0677
38
+ 26 H14 -1.8285 7.9910 8.6899 H 1 CGB 0.2102
39
+ @<TRIPOS>BOND
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
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46
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47
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48
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49
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50
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51
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52
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53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
+ 27 12 26 1
67
+ @<TRIPOS>SUBSTRUCTURE
68
+ 1 CGB 1
69
+
2cbv/2cbv_ligand.sdf ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2cbv_ligand
2
+ -I-interpret-
3
+
4
+ 26 27 0 0 0 0 0 0 0 0999 V2000
5
+ 0.5890 12.8770 10.4180 O 0 0 0 0 0
6
+ 0.0470 11.6450 9.9450 C 0 0 0 0 0
7
+ -1.0440 11.1990 10.7870 N 0 3 0 0 0
8
+ 1.0120 10.4680 10.0590 C 0 0 0 0 0
9
+ 0.1160 9.2460 10.2830 C 0 0 0 0 0
10
+ -1.3000 9.8280 10.4470 C 0 0 0 0 0
11
+ -0.4540 11.7630 8.4880 C 0 0 0 0 0
12
+ 0.6860 12.0520 7.6640 O 0 0 0 0 0
13
+ -1.1870 10.4680 8.0340 C 0 0 0 0 0
14
+ -1.9360 10.6990 6.8430 O 0 0 0 0 0
15
+ -2.0920 9.8960 9.1280 C 0 0 0 0 0
16
+ -2.5690 8.5760 8.7990 O 0 0 0 0 0
17
+ 0.8892 12.7667 11.3232 H 0 0 0 0 0
18
+ -1.8751 11.7706 10.6352 H 0 0 0 0 0
19
+ -0.7993 11.2875 11.7733 H 0 0 0 0 0
20
+ 1.7229 10.6042 10.8740 H 0 0 0 0 0
21
+ 1.6278 10.3608 9.1661 H 0 0 0 0 0
22
+ 0.4234 8.6695 11.1555 H 0 0 0 0 0
23
+ 0.1734 8.5409 9.4538 H 0 0 0 0 0
24
+ -1.8682 9.2233 11.1538 H 0 0 0 0 0
25
+ -1.1872 12.5648 8.4004 H 0 0 0 0 0
26
+ 1.1092 12.8554 7.9756 H 0 0 0 0 0
27
+ -0.4153 9.7259 7.8293 H 0 0 0 0 0
28
+ -2.3787 9.8880 6.5824 H 0 0 0 0 0
29
+ -2.9578 10.5511 9.2246 H 0 0 0 0 0
30
+ -3.1309 8.2541 9.5078 H 0 0 0 0 0
31
+ 1 2 1 0 0 0
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
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42
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43
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44
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45
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46
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47
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48
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49
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50
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51
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52
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53
+ 8 22 1 0 0 0
54
+ 9 23 1 0 0 0
55
+ 10 24 1 0 0 0
56
+ 11 25 1 0 0 0
57
+ 12 26 1 0 0 0
58
+ M END
59
+ $$$$
2cbv/2cbv_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2cbv/2cbv_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2flb/2flb_ligand.mol2 ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2flb_ligand
7
+ 39 42 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 12.7140 8.9120 47.5160 C.ar 1 6NH 0.0128
14
+ 2 C2 12.4670 7.5450 47.2330 C.ar 1 6NH -0.0714
15
+ 3 C3 11.6190 6.8280 48.0770 C.ar 1 6NH -0.0620
16
+ 4 C4 11.0660 7.5150 49.1530 C.ar 1 6NH 0.0299
17
+ 5 C5 11.2950 8.8410 49.4250 C.ar 1 6NH 0.0809
18
+ 6 C6 12.1360 9.5930 48.5980 C.ar 1 6NH -0.0347
19
+ 7 C7 13.6070 9.5990 46.6820 C.cat 1 6NH 0.2301
20
+ 8 N1 13.7670 10.9040 46.8370 N.pl3 1 6NH -0.2729
21
+ 9 N2 14.3560 8.9660 45.7470 N.pl3 1 6NH -0.2729
22
+ 10 N3 10.2780 6.9860 50.0590 N.2 1 6NH -0.3087
23
+ 11 N4 10.6500 9.2140 50.5380 N.pl3 1 6NH -0.2498
24
+ 12 C8 10.0590 8.0470 50.8570 C.2 1 6NH 0.1474
25
+ 13 C5' 9.2980 7.8660 52.0400 C.2 1 6NH 0.1327
26
+ 14 C4' 8.8100 6.6260 52.4320 C.2 1 6NH 0.1312
27
+ 15 O4' 8.9500 5.4750 51.6810 O.3 1 6NH -0.3437
28
+ 16 C3' 8.1900 6.8730 53.6670 C.2 1 6NH 0.1188
29
+ 17 N2' 8.2440 8.1670 54.0100 N.pl3 1 6NH -0.2159
30
+ 18 N1' 8.9580 8.8050 52.9240 N.2 1 6NH -0.1950
31
+ 19 C1'' 7.4830 5.8660 54.3640 C.ar 1 6NH 0.0005
32
+ 20 C2'' 6.7720 4.8930 53.6540 C.ar 1 6NH -0.0576
33
+ 21 C3'' 6.0670 3.9200 54.3560 C.ar 1 6NH -0.0657
34
+ 22 C4'' 6.0730 3.9110 55.7420 C.ar 1 6NH -0.0659
35
+ 23 C5'' 6.7850 4.8850 56.4470 C.ar 1 6NH -0.0657
36
+ 24 C6'' 7.5050 5.8810 55.7580 C.ar 1 6NH -0.0576
37
+ 25 H1 12.9284 7.0661 46.3770 H 1 6NH 0.0522
38
+ 26 H2 11.4003 5.7808 47.9021 H 1 6NH 0.0549
39
+ 27 H3 12.3303 10.6433 48.7828 H 1 6NH 0.0545
40
+ 28 H4 14.4206 11.4185 46.2295 H 1 6NH 0.3180
41
+ 29 H5 13.2379 11.4049 47.5650 H 1 6NH 0.3180
42
+ 30 H6 14.2524 7.9511 45.6048 H 1 6NH 0.3180
43
+ 31 H7 15.0290 9.4997 45.1785 H 1 6NH 0.3180
44
+ 32 H8 10.6160 10.1278 51.0120 H 1 6NH 0.2301
45
+ 33 H9 9.8734 5.2924 51.5525 H 1 6NH 0.2415
46
+ 34 H10 7.8623 8.6097 54.8581 H 1 6NH 0.2530
47
+ 35 H11 6.7702 4.8968 52.5700 H 1 6NH 0.0587
48
+ 36 H12 5.5093 3.1640 53.8152 H 1 6NH 0.0606
49
+ 37 H13 5.5242 3.1467 56.2802 H 1 6NH 0.0583
50
+ 38 H14 6.7834 4.8742 57.5309 H 1 6NH 0.0606
51
+ 39 H15 8.0614 6.6390 56.2975 H 1 6NH 0.0587
52
+ @<TRIPOS>BOND
53
+ 1 1 2 ar
54
+ 2 1 6 ar
55
+ 3 1 7 1
56
+ 4 2 3 ar
57
+ 5 3 4 ar
58
+ 6 4 5 ar
59
+ 7 4 10 1
60
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61
+ 9 5 11 1
62
+ 10 7 8 ar
63
+ 11 7 9 ar
64
+ 12 10 12 2
65
+ 13 11 12 1
66
+ 14 12 13 1
67
+ 15 13 14 1
68
+ 16 13 18 2
69
+ 17 14 15 1
70
+ 18 14 16 2
71
+ 19 16 17 1
72
+ 20 16 19 1
73
+ 21 17 18 1
74
+ 22 19 20 ar
75
+ 23 19 24 ar
76
+ 24 20 21 ar
77
+ 25 21 22 ar
78
+ 26 22 23 ar
79
+ 27 23 24 ar
80
+ 28 2 25 1
81
+ 29 3 26 1
82
+ 30 6 27 1
83
+ 31 8 28 1
84
+ 32 8 29 1
85
+ 33 9 30 1
86
+ 34 9 31 1
87
+ 35 11 32 1
88
+ 36 15 33 1
89
+ 37 17 34 1
90
+ 38 20 35 1
91
+ 39 21 36 1
92
+ 40 22 37 1
93
+ 41 23 38 1
94
+ 42 24 39 1
95
+ @<TRIPOS>SUBSTRUCTURE
96
+ 1 6NH 1
97
+
2flb/2flb_ligand.sdf ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2flb_ligand
2
+ -I-interpret-
3
+
4
+ 36 39 0 0 0 0 0 0 0 0999 V2000
5
+ 12.7140 8.9120 47.5160 C 0 0 0 0 0
6
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7
+ 11.6190 6.8280 48.0770 C 0 0 0 0 0
8
+ 11.0660 7.5150 49.1530 C 0 0 0 0 0
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+ 11.2950 8.8410 49.4250 C 0 0 0 0 0
10
+ 12.1360 9.5930 48.5980 C 0 0 0 0 0
11
+ 13.6070 9.5990 46.6820 C 0 0 0 0 0
12
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13
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14
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15
+ 10.6500 9.2140 50.5380 N 0 0 0 0 0
16
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17
+ 9.2980 7.8660 52.0400 C 0 0 0 0 0
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+ 8.8100 6.6260 52.4320 C 0 0 0 0 0
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+ 8.9500 5.4750 51.6810 O 0 0 0 0 0
20
+ 8.1900 6.8730 53.6670 C 0 0 0 0 0
21
+ 8.2440 8.1670 54.0100 N 0 0 0 0 0
22
+ 8.9580 8.8050 52.9240 N 0 0 0 0 0
23
+ 7.4830 5.8660 54.3640 C 0 0 0 0 0
24
+ 6.7720 4.8930 53.6540 C 0 0 0 0 0
25
+ 6.0670 3.9200 54.3560 C 0 0 0 0 0
26
+ 6.0730 3.9110 55.7420 C 0 0 0 0 0
27
+ 6.7850 4.8850 56.4470 C 0 0 0 0 0
28
+ 7.5050 5.8810 55.7580 C 0 0 0 0 0
29
+ 12.9309 7.0634 46.3722 H 0 0 0 0 0
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+ 11.3991 5.7750 47.9011 H 0 0 0 0 0
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+ 12.3314 10.6491 48.7838 H 0 0 0 0 0
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+ 14.4409 11.4073 46.2600 H 0 0 0 0 0
33
+ 15.0224 9.4945 45.1840 H 0 0 0 0 0
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+ 14.2534 7.9610 45.6062 H 0 0 0 0 0
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+ 8.5388 4.7408 52.1430 H 0 0 0 0 0
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+ 6.7701 4.8968 52.5640 H 0 0 0 0 0
37
+ 5.5063 3.1598 53.8122 H 0 0 0 0 0
38
+ 5.5211 3.1425 56.2832 H 0 0 0 0 0
39
+ 6.7834 4.8742 57.5369 H 0 0 0 0 0
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+ 8.0644 6.6431 56.3005 H 0 0 0 0 0
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+ 20 32 1 0 0 0
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+ 21 33 1 0 0 0
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+ 22 34 1 0 0 0
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+ 23 35 1 0 0 0
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+ 24 36 1 0 0 0
80
+ M END
81
+ $$$$