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PDBbind

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Add batch 27

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  1. 1f73/1f73_ligand.mol2 +97 -0
  2. 1f73/1f73_ligand.sdf +89 -0
  3. 1f73/1f73_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1f73/1f73_protein_processed_fix.pdb +0 -0
  5. 1i8i/1i8i_ligand.mol2 +301 -0
  6. 1i8i/1i8i_ligand.sdf +293 -0
  7. 1i8i/1i8i_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1i8i/1i8i_protein_processed_fix.pdb +0 -0
  9. 1kcs/1kcs_ligand.mol2 +221 -0
  10. 1kcs/1kcs_ligand.sdf +215 -0
  11. 1kcs/1kcs_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1kcs/1kcs_protein_processed_fix.pdb +0 -0
  13. 1nkm/1nkm_ligand.mol2 +246 -0
  14. 1nkm/1nkm_ligand.sdf +236 -0
  15. 1nkm/1nkm_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1nkm/1nkm_protein_processed_fix.pdb +0 -0
  17. 1obx/1obx_ligand.mol2 +140 -0
  18. 1obx/1obx_ligand.sdf +134 -0
  19. 1obx/1obx_protein_esmfold_aligned_tr_fix.pdb +1110 -0
  20. 1obx/1obx_protein_processed_fix.pdb +0 -0
  21. 1qbs/1qbs_protein_esmfold_aligned_tr_fix.pdb +0 -0
  22. 1qbs/1qbs_protein_processed_fix.pdb +0 -0
  23. 1sqc/1sqc_ligand.mol2 +111 -0
  24. 1sqc/1sqc_ligand.sdf +101 -0
  25. 1sqc/1sqc_protein_esmfold_aligned_tr_fix.pdb +0 -0
  26. 1sqc/1sqc_protein_processed_fix.pdb +0 -0
  27. 1v41/1v41_ligand.mol2 +49 -0
  28. 1v41/1v41_ligand.sdf +33 -0
  29. 1v41/1v41_protein_esmfold_aligned_tr_fix.pdb +0 -0
  30. 1v41/1v41_protein_processed_fix.pdb +0 -0
  31. 1wb0/1wb0_ligand.mol2 +193 -0
  32. 1wb0/1wb0_ligand.sdf +183 -0
  33. 1wb0/1wb0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  34. 1wb0/1wb0_protein_processed_fix.pdb +0 -0
  35. 2cc7/2cc7_ligand.mol2 +74 -0
  36. 2cc7/2cc7_ligand.sdf +64 -0
  37. 2cc7/2cc7_protein_esmfold_aligned_tr_fix.pdb +0 -0
  38. 2cc7/2cc7_protein_processed_fix.pdb +0 -0
  39. 2cle/2cle_ligand.mol2 +76 -0
  40. 2cle/2cle_ligand.sdf +70 -0
  41. 2cle/2cle_protein_esmfold_aligned_tr_fix.pdb +0 -0
  42. 2cle/2cle_protein_processed_fix.pdb +0 -0
  43. 2fts/2fts_ligand.mol2 +440 -0
  44. 2fts/2fts_ligand.sdf +432 -0
  45. 2fts/2fts_protein_esmfold_aligned_tr_fix.pdb +0 -0
  46. 2fts/2fts_protein_processed_fix.pdb +0 -0
  47. 2gmk/2gmk_protein_esmfold_aligned_tr_fix.pdb +835 -0
  48. 2gmk/2gmk_protein_processed_fix.pdb +0 -0
  49. 2gvj/2gvj_ligand.mol2 +134 -0
  50. 2gvj/2gvj_ligand.sdf +124 -0
1f73/1f73_ligand.mol2 ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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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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+ @<TRIPOS>MOLECULE
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+ 1f73_ligand
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+ 14 C6 -4.3080 44.7080 52.2970 C.3 1 HMN 0.1087
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+ 26 H5 -6.6486 46.2320 52.2470 H 1 HMN 0.0619
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+ 27 H6 -4.5997 47.2352 51.7946 H 1 HMN 0.2099
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+ 28 H7 -6.0733 43.9973 51.2617 H 1 HMN 0.0608
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+ 29 H8 -4.1358 45.6353 49.6059 H 1 HMN 0.1856
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+ 30 H9 -4.5945 42.9518 47.1122 H 1 HMN 0.0467
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+ 33 H12 -3.5372 45.4787 52.1495 H 1 HMN 0.0644
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+ 34 H13 -4.2377 44.8078 54.2492 H 1 HMN 0.2100
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+ 35 H14 -3.0556 43.2799 51.3069 H 1 HMN 0.0647
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+ 36 H15 -5.1384 42.2990 52.9898 H 1 HMN 0.2100
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+ 37 H16 -3.3421 43.0925 54.3592 H 1 HMN 0.0643
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+ 38 H17 -1.2114 44.0349 54.1642 H 1 HMN 0.2100
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+ 39 H18 -2.8254 41.0419 52.8553 H 1 HMN 0.0584
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+ 40 H19 -1.6637 41.4227 54.1714 H 1 HMN 0.0584
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+ 41 H20 -0.3851 42.4867 52.5683 H 1 HMN 0.2095
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+ @<TRIPOS>BOND
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+ 1 1 4 1
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+ 2 1 3 ar
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+ 3 1 2 ar
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+ 4 4 6 1
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1f73/1f73_ligand.sdf ADDED
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+ M END
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+ $$$$
1f73/1f73_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1f73/1f73_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1i8i/1i8i_ligand.mol2 ADDED
@@ -0,0 +1,301 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
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+ 1i8i_ligand
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+ 142 143 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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+ 1 N 4.1840 8.0070 21.9610 N.4 1 LYS 0.2379
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+ 2 CA 3.7140 8.0240 20.5780 C.3 1 LYS 0.0650
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+ 3 C 4.0780 6.7130 19.8670 C.2 1 LYS 0.2265
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+ 4 O 4.0260 5.6980 20.5780 O.2 1 LYS -0.3907
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+ 5 CB 4.3270 9.2180 19.8710 C.3 1 LYS 0.0080
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+ 6 CG 3.4100 10.3800 19.6200 C.3 1 LYS -0.0410
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+ 7 CD 2.9550 10.9640 20.9080 C.3 1 LYS -0.0123
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+ 8 CE 1.8570 11.8790 20.5000 C.3 1 LYS -0.0354
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+ 9 NZ 0.9740 12.2240 21.5920 N.4 1 LYS 0.2185
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+ 10 N 4.4340 6.6610 18.5620 N.am 1 GLY -0.2637
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+ 11 CA 4.7800 5.4460 17.8170 C.3 1 GLY 0.1202
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+ 12 C 6.0720 4.8540 18.3490 C.2 1 GLY 0.2009
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+ 13 O 7.2000 4.9890 17.8790 O.2 1 GLY -0.3947
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+ 14 N 5.7810 4.1240 19.3890 N.am 1 ASN -0.2618
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+ 15 CA 6.7850 3.6060 20.2850 C.3 1 ASN 0.1476
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+ 16 C 8.1130 4.3310 20.4410 C.2 1 ASN 0.2064
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+ 17 O 9.1370 4.1080 19.8120 O.2 1 ASN -0.3942
30
+ 18 CB 7.1810 2.1180 20.0240 C.3 1 ASN 0.0773
31
+ 19 CG 7.9770 1.6200 21.2480 C.2 1 ASN 0.1780
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+ 20 OD1 9.2010 1.4930 21.2470 O.2 1 ASN -0.3970
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+ 21 ND2 7.3320 1.3890 22.3910 N.am 1 ASN -0.3007
34
+ 22 N 7.9230 5.2750 21.3190 N.am 1 TYR -0.2620
35
+ 23 CA 9.0070 5.7830 22.0980 C.3 1 TYR 0.1390
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+ 24 C 8.2950 5.8840 23.4430 C.2 1 TYR 0.2057
37
+ 25 O 7.0740 6.0730 23.4070 O.2 1 TYR -0.3942
38
+ 26 CB 9.4790 7.1190 21.6000 C.3 1 TYR 0.0163
39
+ 27 CG 8.5540 8.3050 21.4160 C.ar 1 TYR -0.0493
40
+ 28 CD1 8.0810 9.0020 22.5220 C.ar 1 TYR -0.0685
41
+ 29 CD2 8.3170 8.8030 20.1290 C.ar 1 TYR -0.0685
42
+ 30 CE1 7.3960 10.2090 22.3620 C.ar 1 TYR -0.0398
43
+ 31 CE2 7.6470 10.0180 19.9630 C.ar 1 TYR -0.0398
44
+ 32 CZ 7.1990 10.7200 21.0900 C.ar 1 TYR 0.0805
45
+ 33 OH 6.6460 11.9790 20.9780 O.3 1 TYR -0.3376
46
+ 34 N 8.8720 5.6840 24.6300 N.am 1 VAL -0.2633
47
+ 35 CA 8.1100 5.9120 25.8240 C.3 1 VAL 0.1333
48
+ 36 C 8.6090 7.2090 26.4610 C.2 1 VAL 0.2042
49
+ 37 O 9.8000 7.5400 26.2980 O.2 1 VAL -0.3944
50
+ 38 CB 8.1940 4.6260 26.7940 C.3 1 VAL -0.0063
51
+ 39 CG1 8.6630 3.3910 26.0150 C.3 1 VAL -0.0584
52
+ 40 CG2 8.9990 4.8930 27.9880 C.3 1 VAL -0.0584
53
+ 41 N 7.7530 8.0640 27.0780 N.am 1 VAL -0.2635
54
+ 42 CA 8.3350 9.1590 27.8330 C.3 1 VAL 0.1333
55
+ 43 C 8.0400 8.9310 29.2810 C.2 1 VAL 0.2042
56
+ 44 O 8.9070 9.2810 30.0890 O.2 1 VAL -0.3944
57
+ 45 CB 7.8870 10.6520 27.3610 C.3 1 VAL -0.0063
58
+ 46 CG1 7.0200 10.4900 26.1430 C.3 1 VAL -0.0584
59
+ 47 CG2 7.3950 11.5300 28.5210 C.3 1 VAL -0.0584
60
+ 48 N 6.9150 8.3250 29.6840 N.am 1 THR -0.2613
61
+ 49 CA 6.7530 8.0500 31.1150 C.3 1 THR 0.1565
62
+ 50 C 7.0350 6.5780 31.3870 C.2 1 THR 0.2066
63
+ 51 O 6.5360 5.6790 30.7030 O.2 1 THR -0.3943
64
+ 52 CB 5.3290 8.4620 31.5630 C.3 1 THR 0.0924
65
+ 53 OG1 5.2200 9.8390 31.1950 O.3 1 THR -0.3874
66
+ 54 CG2 5.0880 8.4220 33.0560 C.3 1 THR -0.0346
67
+ 55 N 7.9670 6.3250 32.2900 N.am 1 ASP -0.2621
68
+ 56 CA 8.2540 4.9720 32.7050 C.3 1 ASP 0.1423
69
+ 57 C 7.2050 4.5090 33.7170 C.2 1 ASP 0.2052
70
+ 58 O 7.3790 4.6560 34.9320 O.2 1 ASP -0.3943
71
+ 59 CB 9.6620 4.9190 33.3140 C.3 1 ASP 0.0406
72
+ 60 CG 10.7340 5.1690 32.2600 C.2 1 ASP 0.0393
73
+ 61 OD1 10.6630 4.5700 31.1820 O.co2 1 ASP -0.5688
74
+ 62 OD2 11.6260 5.9830 32.5100 O.co2 1 ASP -0.5688
75
+ 63 N 6.1950 3.8300 33.1420 N.am 1 HIS -0.2676
76
+ 64 CA 4.9410 3.2760 33.6840 C.3 1 HIS 0.1056
77
+ 65 C 4.0120 4.4740 33.7300 C.2 1 HIS 0.0621
78
+ 66 O 3.9910 5.2030 34.7270 O.co2 1 HIS -0.5664
79
+ 67 CB 5.0680 2.6860 35.0870 C.3 1 HIS 0.0372
80
+ 68 CG 6.2350 1.7390 35.0740 C.2 1 HIS 0.0555
81
+ 69 ND1 7.3740 2.0120 35.6870 N.pl3 1 HIS -0.2623
82
+ 70 CD2 6.3560 0.5580 34.3900 C.2 1 HIS -0.0276
83
+ 71 CE1 8.2010 1.0430 35.4040 C.2 1 HIS 0.0875
84
+ 72 NE2 7.5860 0.1750 34.6270 N.2 1 HIS -0.3437
85
+ 73 OXT 3.4070 4.7270 32.6870 O.co2 1 HIS -0.5664
86
+ 74 H1 3.9362 8.8744 22.4107 H 1 LYS 0.2015
87
+ 75 H2 5.1858 7.8959 21.9741 H 1 LYS 0.2015
88
+ 76 H3 3.7543 7.2390 22.4525 H 1 LYS 0.2015
89
+ 77 H4 2.6193 8.1312 20.5734 H 1 LYS 0.1098
90
+ 78 H5 4.7069 8.8736 18.8979 H 1 LYS 0.0346
91
+ 79 H6 5.1653 9.5782 20.4853 H 1 LYS 0.0346
92
+ 80 H7 2.5355 10.0356 19.0485 H 1 LYS 0.0270
93
+ 81 H8 3.9462 11.1476 19.0427 H 1 LYS 0.0270
94
+ 82 H9 3.7685 11.5189 21.3983 H 1 LYS 0.0317
95
+ 83 H10 2.5841 10.1815 21.5863 H 1 LYS 0.0317
96
+ 84 H11 1.2658 11.3881 19.7129 H 1 LYS 0.0813
97
+ 85 H12 2.3007 12.8037 20.1025 H 1 LYS 0.0813
98
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99
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100
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101
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102
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103
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104
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105
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106
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107
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108
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109
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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
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148
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149
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150
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151
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152
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153
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154
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155
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1kcs/1kcs_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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+ 51115 1 0 0 0
235
+ M END
236
+ $$$$
1nkm/1nkm_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nkm/1nkm_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1obx/1obx_ligand.mol2 ADDED
@@ -0,0 +1,140 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1obx_ligand
7
+ 62 62 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
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15
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16
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17
+ 5 CB 26.8010 14.8030 7.9380 C.3 1 ASP 0.0607
18
+ 6 CG 27.1330 15.0100 6.4830 C.2 1 ASP 0.0425
19
+ 7 OD1 28.2670 15.4310 6.0770 O.co2 1 ASP -0.5686
20
+ 8 OD2 26.2710 14.6850 5.6570 O.co2 1 ASP -0.5686
21
+ 9 N 25.6240 16.0290 10.4350 N.am 1 SER -0.2588
22
+ 10 CA 24.9590 15.9060 11.7140 C.3 1 SER 0.1540
23
+ 11 C 24.3290 14.4960 11.8580 C.2 1 SER 0.2062
24
+ 12 O 23.7640 13.8850 10.9460 O.2 1 SER -0.3943
25
+ 13 CB 23.9300 17.0440 11.8530 C.3 1 SER 0.0843
26
+ 14 OG 24.5510 18.3430 11.8830 O.3 1 SER -0.3903
27
+ 15 N 24.4410 13.9960 13.0750 N.am 1 VAL -0.2634
28
+ 16 CA 23.7400 12.7760 13.4770 C.3 1 VAL 0.1332
29
+ 17 C 22.5680 13.2180 14.3340 C.2 1 VAL 0.2037
30
+ 18 O 22.6790 14.1300 15.1240 O.2 1 VAL -0.3944
31
+ 19 CB 24.6550 11.7390 14.2070 C.3 1 VAL -0.0063
32
+ 20 CG1 25.3530 12.2850 15.3940 C.3 1 VAL -0.0584
33
+ 21 CG2 23.8600 10.5360 14.6390 C.3 1 VAL -0.0584
34
+ 22 N 21.4940 12.4640 14.1980 N.am 1 PHE -0.2677
35
+ 23 CA 20.2480 12.6800 14.9570 C.3 1 PHE 0.1039
36
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37
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38
+ 26 CB 19.1570 13.2200 14.0410 C.3 1 PHE 0.0159
39
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40
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41
+ 29 CD2 19.2960 15.6870 14.2380 C.ar 1 PHE -0.0602
42
+ 30 CE1 20.5620 15.9010 11.8490 C.ar 1 PHE -0.0686
43
+ 31 CE2 19.7240 16.8750 13.7970 C.ar 1 PHE -0.0686
44
+ 32 CZ 20.3580 16.9750 12.5880 C.ar 1 PHE -0.0687
45
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46
+ 34 H1 29.2595 15.8590 8.0078 H 1 ASP 0.2016
47
+ 35 H2 29.1023 14.7662 9.2286 H 1 ASP 0.2016
48
+ 36 H3 29.2475 16.3694 9.5727 H 1 ASP 0.2016
49
+ 37 H4 27.1311 16.8539 8.5184 H 1 ASP 0.1117
50
+ 38 H5 25.7069 14.8278 8.0493 H 1 ASP 0.0512
51
+ 39 H6 27.1781 13.8151 8.2409 H 1 ASP 0.0512
52
+ 40 H7 25.1374 16.4545 9.6720 H 1 SER 0.1885
53
+ 41 H8 25.7071 16.0232 12.5119 H 1 SER 0.0823
54
+ 42 H9 23.3671 16.8996 12.7870 H 1 SER 0.0606
55
+ 43 H10 23.2390 17.0022 10.9982 H 1 SER 0.0606
56
+ 44 H11 25.1454 18.3916 12.6225 H 1 SER 0.2097
57
+ 45 H12 25.0215 14.4645 13.7410 H 1 VAL 0.1883
58
+ 46 H13 23.3494 12.2861 12.5729 H 1 VAL 0.0802
59
+ 47 H14 25.4196 11.4117 13.4871 H 1 VAL 0.0343
60
+ 48 H15 25.9729 11.4983 15.8489 H 1 VAL 0.0234
61
+ 49 H16 24.6111 12.6365 16.1262 H 1 VAL 0.0234
62
+ 50 H17 25.9934 13.1255 15.0884 H 1 VAL 0.0234
63
+ 51 H18 23.3326 10.1140 13.7708 H 1 VAL 0.0234
64
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65
+ 53 H20 24.5390 9.7792 15.0588 H 1 VAL 0.0234
66
+ 54 H21 21.5264 11.7063 13.5462 H 1 PHE 0.1877
67
+ 55 H22 20.4474 13.4238 15.7425 H 1 PHE 0.0749
68
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69
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70
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71
+ 59 H26 18.7734 15.6200 15.1853 H 1 PHE 0.0557
72
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73
+ 61 H28 19.5681 17.7625 14.3996 H 1 PHE 0.0599
74
+ 62 H29 20.6948 17.9431 12.2352 H 1 PHE 0.0559
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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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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121
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122
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124
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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
+ @<TRIPOS>SUBSTRUCTURE
139
+ 1 ASP 1
140
+
1obx/1obx_ligand.sdf ADDED
@@ -0,0 +1,134 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1obx_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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132
+ 32 64 1 0 0 0
133
+ M END
134
+ $$$$
1obx/1obx_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1110 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N ARG A 1 23.710 6.578 20.371 1.00 0.00 N
3
+ ATOM 2 CA ARG A 1 22.679 5.613 20.742 1.00 0.00 C
4
+ ATOM 3 C ARG A 1 21.735 5.347 19.574 1.00 0.00 C
5
+ ATOM 4 CB ARG A 1 21.888 6.109 21.953 1.00 0.00 C
6
+ ATOM 5 O ARG A 1 21.292 6.280 18.901 1.00 0.00 O
7
+ ATOM 6 CG ARG A 1 20.922 5.081 22.521 1.00 0.00 C
8
+ ATOM 7 CD ARG A 1 20.260 5.576 23.800 1.00 0.00 C
9
+ ATOM 8 NE ARG A 1 19.370 4.568 24.371 1.00 0.00 N
10
+ ATOM 9 NH1 ARG A 1 18.872 5.786 26.269 1.00 0.00 N
11
+ ATOM 10 NH2 ARG A 1 17.945 3.713 25.955 1.00 0.00 N
12
+ ATOM 11 CZ ARG A 1 18.731 4.691 25.531 1.00 0.00 C
13
+ ATOM 12 N THR A 2 21.399 4.023 19.269 1.00 0.00 N
14
+ ATOM 13 CA THR A 2 20.470 3.607 18.225 1.00 0.00 C
15
+ ATOM 14 C THR A 2 19.183 3.058 18.834 1.00 0.00 C
16
+ ATOM 15 CB THR A 2 21.101 2.544 17.307 1.00 0.00 C
17
+ ATOM 16 O THR A 2 19.225 2.201 19.720 1.00 0.00 O
18
+ ATOM 17 CG2 THR A 2 20.134 2.126 16.203 1.00 0.00 C
19
+ ATOM 18 OG1 THR A 2 22.288 3.080 16.709 1.00 0.00 O
20
+ ATOM 19 N ILE A 3 18.103 3.603 18.326 1.00 0.00 N
21
+ ATOM 20 CA ILE A 3 16.793 3.229 18.850 1.00 0.00 C
22
+ ATOM 21 C ILE A 3 15.889 2.780 17.704 1.00 0.00 C
23
+ ATOM 22 CB ILE A 3 16.140 4.394 19.624 1.00 0.00 C
24
+ ATOM 23 O ILE A 3 15.806 3.449 16.671 1.00 0.00 O
25
+ ATOM 24 CG1 ILE A 3 17.014 4.802 20.815 1.00 0.00 C
26
+ ATOM 25 CG2 ILE A 3 14.730 4.014 20.085 1.00 0.00 C
27
+ ATOM 26 CD1 ILE A 3 16.740 6.207 21.333 1.00 0.00 C
28
+ ATOM 27 N THR A 4 15.218 1.579 17.859 1.00 0.00 N
29
+ ATOM 28 CA THR A 4 14.264 1.069 16.881 1.00 0.00 C
30
+ ATOM 29 C THR A 4 12.832 1.268 17.368 1.00 0.00 C
31
+ ATOM 30 CB THR A 4 14.507 -0.424 16.589 1.00 0.00 C
32
+ ATOM 31 O THR A 4 12.496 0.897 18.494 1.00 0.00 O
33
+ ATOM 32 CG2 THR A 4 13.529 -0.946 15.542 1.00 0.00 C
34
+ ATOM 33 OG1 THR A 4 15.845 -0.599 16.108 1.00 0.00 O
35
+ ATOM 34 N MET A 5 12.050 1.837 16.529 1.00 0.00 N
36
+ ATOM 35 CA MET A 5 10.667 2.161 16.870 1.00 0.00 C
37
+ ATOM 36 C MET A 5 9.715 1.707 15.768 1.00 0.00 C
38
+ ATOM 37 CB MET A 5 10.510 3.664 17.110 1.00 0.00 C
39
+ ATOM 38 O MET A 5 10.131 1.508 14.625 1.00 0.00 O
40
+ ATOM 39 CG MET A 5 11.413 4.207 18.205 1.00 0.00 C
41
+ ATOM 40 SD MET A 5 11.301 6.031 18.368 1.00 0.00 S
42
+ ATOM 41 CE MET A 5 12.180 6.541 16.865 1.00 0.00 C
43
+ ATOM 42 N HIS A 6 8.464 1.592 16.157 1.00 0.00 N
44
+ ATOM 43 CA HIS A 6 7.412 1.232 15.213 1.00 0.00 C
45
+ ATOM 44 C HIS A 6 6.388 2.353 15.076 1.00 0.00 C
46
+ ATOM 45 CB HIS A 6 6.721 -0.060 15.649 1.00 0.00 C
47
+ ATOM 46 O HIS A 6 5.943 2.919 16.077 1.00 0.00 O
48
+ ATOM 47 CG HIS A 6 7.600 -1.268 15.568 1.00 0.00 C
49
+ ATOM 48 CD2 HIS A 6 8.493 -1.778 16.448 1.00 0.00 C
50
+ ATOM 49 ND1 HIS A 6 7.617 -2.104 14.473 1.00 0.00 N
51
+ ATOM 50 CE1 HIS A 6 8.486 -3.078 14.684 1.00 0.00 C
52
+ ATOM 51 NE2 HIS A 6 9.032 -2.903 15.876 1.00 0.00 N
53
+ ATOM 52 N LYS A 7 6.029 2.688 13.854 1.00 0.00 N
54
+ ATOM 53 CA LYS A 7 4.977 3.669 13.600 1.00 0.00 C
55
+ ATOM 54 C LYS A 7 3.625 3.169 14.101 1.00 0.00 C
56
+ ATOM 55 CB LYS A 7 4.895 3.991 12.107 1.00 0.00 C
57
+ ATOM 56 O LYS A 7 3.332 1.973 14.024 1.00 0.00 O
58
+ ATOM 57 CG LYS A 7 6.078 4.791 11.580 1.00 0.00 C
59
+ ATOM 58 CD LYS A 7 5.903 5.143 10.109 1.00 0.00 C
60
+ ATOM 59 CE LYS A 7 7.072 5.970 9.588 1.00 0.00 C
61
+ ATOM 60 NZ LYS A 7 6.924 6.286 8.136 1.00 0.00 N
62
+ ATOM 61 N ASP A 8 2.880 4.144 14.609 1.00 0.00 N
63
+ ATOM 62 CA ASP A 8 1.511 3.830 15.009 1.00 0.00 C
64
+ ATOM 63 C ASP A 8 0.555 3.935 13.823 1.00 0.00 C
65
+ ATOM 64 CB ASP A 8 1.056 4.757 16.137 1.00 0.00 C
66
+ ATOM 65 O ASP A 8 0.988 4.114 12.683 1.00 0.00 O
67
+ ATOM 66 CG ASP A 8 1.073 6.223 15.743 1.00 0.00 C
68
+ ATOM 67 OD1 ASP A 8 1.030 6.530 14.532 1.00 0.00 O
69
+ ATOM 68 OD2 ASP A 8 1.134 7.080 16.651 1.00 0.00 O
70
+ ATOM 69 N SER A 9 -0.735 3.795 14.032 1.00 0.00 N
71
+ ATOM 70 CA SER A 9 -1.719 3.775 12.955 1.00 0.00 C
72
+ ATOM 71 C SER A 9 -1.747 5.102 12.204 1.00 0.00 C
73
+ ATOM 72 CB SER A 9 -3.112 3.462 13.506 1.00 0.00 C
74
+ ATOM 73 O SER A 9 -2.213 5.167 11.065 1.00 0.00 O
75
+ ATOM 74 OG SER A 9 -3.483 4.405 14.496 1.00 0.00 O
76
+ ATOM 75 N THR A 10 -1.261 6.139 12.817 1.00 0.00 N
77
+ ATOM 76 CA THR A 10 -1.261 7.446 12.169 1.00 0.00 C
78
+ ATOM 77 C THR A 10 0.060 7.692 11.447 1.00 0.00 C
79
+ ATOM 78 CB THR A 10 -1.510 8.575 13.188 1.00 0.00 C
80
+ ATOM 79 O THR A 10 0.265 8.758 10.861 1.00 0.00 O
81
+ ATOM 80 CG2 THR A 10 -2.779 8.317 13.993 1.00 0.00 C
82
+ ATOM 81 OG1 THR A 10 -0.395 8.656 14.084 1.00 0.00 O
83
+ ATOM 82 N GLY A 11 0.973 6.760 11.537 1.00 0.00 N
84
+ ATOM 83 CA GLY A 11 2.228 6.869 10.812 1.00 0.00 C
85
+ ATOM 84 C GLY A 11 3.314 7.578 11.600 1.00 0.00 C
86
+ ATOM 85 O GLY A 11 4.341 7.966 11.042 1.00 0.00 O
87
+ ATOM 86 N HIS A 12 3.171 7.754 12.881 1.00 0.00 N
88
+ ATOM 87 CA HIS A 12 4.132 8.487 13.698 1.00 0.00 C
89
+ ATOM 88 C HIS A 12 4.791 7.574 14.727 1.00 0.00 C
90
+ ATOM 89 CB HIS A 12 3.452 9.664 14.400 1.00 0.00 C
91
+ ATOM 90 O HIS A 12 4.198 6.579 15.150 1.00 0.00 O
92
+ ATOM 91 CG HIS A 12 2.884 10.678 13.458 1.00 0.00 C
93
+ ATOM 92 CD2 HIS A 12 3.477 11.679 12.767 1.00 0.00 C
94
+ ATOM 93 ND1 HIS A 12 1.544 10.730 13.142 1.00 0.00 N
95
+ ATOM 94 CE1 HIS A 12 1.337 11.723 12.293 1.00 0.00 C
96
+ ATOM 95 NE2 HIS A 12 2.493 12.315 12.049 1.00 0.00 N
97
+ ATOM 96 N VAL A 13 6.029 7.871 15.181 1.00 0.00 N
98
+ ATOM 97 CA VAL A 13 6.726 7.076 16.187 1.00 0.00 C
99
+ ATOM 98 C VAL A 13 6.688 7.797 17.532 1.00 0.00 C
100
+ ATOM 99 CB VAL A 13 8.189 6.796 15.775 1.00 0.00 C
101
+ ATOM 100 O VAL A 13 6.927 7.188 18.578 1.00 0.00 O
102
+ ATOM 101 CG1 VAL A 13 8.241 5.810 14.609 1.00 0.00 C
103
+ ATOM 102 CG2 VAL A 13 8.900 8.098 15.410 1.00 0.00 C
104
+ ATOM 103 N GLY A 14 6.355 9.154 17.518 1.00 0.00 N
105
+ ATOM 104 CA GLY A 14 6.017 9.796 18.777 1.00 0.00 C
106
+ ATOM 105 C GLY A 14 7.099 10.732 19.281 1.00 0.00 C
107
+ ATOM 106 O GLY A 14 7.400 10.757 20.476 1.00 0.00 O
108
+ ATOM 107 N PHE A 15 7.787 11.541 18.469 1.00 0.00 N
109
+ ATOM 108 CA PHE A 15 8.664 12.602 18.947 1.00 0.00 C
110
+ ATOM 109 C PHE A 15 8.561 13.834 18.054 1.00 0.00 C
111
+ ATOM 110 CB PHE A 15 10.116 12.117 19.006 1.00 0.00 C
112
+ ATOM 111 O PHE A 15 8.080 13.747 16.922 1.00 0.00 O
113
+ ATOM 112 CG PHE A 15 10.717 11.835 17.655 1.00 0.00 C
114
+ ATOM 113 CD1 PHE A 15 10.690 10.552 17.122 1.00 0.00 C
115
+ ATOM 114 CD2 PHE A 15 11.309 12.853 16.919 1.00 0.00 C
116
+ ATOM 115 CE1 PHE A 15 11.246 10.288 15.872 1.00 0.00 C
117
+ ATOM 116 CE2 PHE A 15 11.866 12.596 15.670 1.00 0.00 C
118
+ ATOM 117 CZ PHE A 15 11.834 11.313 15.148 1.00 0.00 C
119
+ ATOM 118 N ILE A 16 8.959 14.933 18.583 1.00 0.00 N
120
+ ATOM 119 CA ILE A 16 9.041 16.198 17.862 1.00 0.00 C
121
+ ATOM 120 C ILE A 16 10.491 16.674 17.818 1.00 0.00 C
122
+ ATOM 121 CB ILE A 16 8.142 17.277 18.507 1.00 0.00 C
123
+ ATOM 122 O ILE A 16 11.222 16.549 18.803 1.00 0.00 O
124
+ ATOM 123 CG1 ILE A 16 6.697 16.776 18.611 1.00 0.00 C
125
+ ATOM 124 CG2 ILE A 16 8.213 18.584 17.714 1.00 0.00 C
126
+ ATOM 125 CD1 ILE A 16 5.771 17.711 19.375 1.00 0.00 C
127
+ ATOM 126 N PHE A 17 10.835 17.166 16.671 1.00 0.00 N
128
+ ATOM 127 CA PHE A 17 12.197 17.672 16.545 1.00 0.00 C
129
+ ATOM 128 C PHE A 17 12.210 19.023 15.842 1.00 0.00 C
130
+ ATOM 129 CB PHE A 17 13.075 16.674 15.783 1.00 0.00 C
131
+ ATOM 130 O PHE A 17 11.283 19.351 15.098 1.00 0.00 O
132
+ ATOM 131 CG PHE A 17 12.674 16.489 14.345 1.00 0.00 C
133
+ ATOM 132 CD1 PHE A 17 11.667 15.595 13.999 1.00 0.00 C
134
+ ATOM 133 CD2 PHE A 17 13.304 17.208 13.338 1.00 0.00 C
135
+ ATOM 134 CE1 PHE A 17 11.293 15.422 12.668 1.00 0.00 C
136
+ ATOM 135 CE2 PHE A 17 12.937 17.039 12.006 1.00 0.00 C
137
+ ATOM 136 CZ PHE A 17 11.932 16.146 11.674 1.00 0.00 C
138
+ ATOM 137 N LYS A 18 13.208 19.814 16.155 1.00 0.00 N
139
+ ATOM 138 CA LYS A 18 13.502 21.112 15.554 1.00 0.00 C
140
+ ATOM 139 C LYS A 18 15.002 21.295 15.348 1.00 0.00 C
141
+ ATOM 140 CB LYS A 18 12.951 22.243 16.423 1.00 0.00 C
142
+ ATOM 141 O LYS A 18 15.798 21.001 16.243 1.00 0.00 O
143
+ ATOM 142 CG LYS A 18 13.013 23.615 15.767 1.00 0.00 C
144
+ ATOM 143 CD LYS A 18 12.388 24.686 16.650 1.00 0.00 C
145
+ ATOM 144 CE LYS A 18 12.434 26.055 15.986 1.00 0.00 C
146
+ ATOM 145 NZ LYS A 18 11.790 27.104 16.834 1.00 0.00 N
147
+ ATOM 146 N ASN A 19 15.360 21.705 14.061 1.00 0.00 N
148
+ ATOM 147 CA ASN A 19 16.758 21.845 13.670 1.00 0.00 C
149
+ ATOM 148 C ASN A 19 17.539 20.555 13.905 1.00 0.00 C
150
+ ATOM 149 CB ASN A 19 17.411 23.007 14.422 1.00 0.00 C
151
+ ATOM 150 O ASN A 19 18.670 20.590 14.394 1.00 0.00 O
152
+ ATOM 151 CG ASN A 19 16.793 24.347 14.079 1.00 0.00 C
153
+ ATOM 152 ND2 ASN A 19 16.767 25.254 15.048 1.00 0.00 N
154
+ ATOM 153 OD1 ASN A 19 16.341 24.566 12.951 1.00 0.00 O
155
+ ATOM 154 N GLY A 20 16.965 19.452 13.680 1.00 0.00 N
156
+ ATOM 155 CA GLY A 20 17.588 18.144 13.812 1.00 0.00 C
157
+ ATOM 156 C GLY A 20 17.688 17.672 15.251 1.00 0.00 C
158
+ ATOM 157 O GLY A 20 18.279 16.626 15.526 1.00 0.00 O
159
+ ATOM 158 N LYS A 21 17.170 18.414 16.147 1.00 0.00 N
160
+ ATOM 159 CA LYS A 21 17.238 18.104 17.572 1.00 0.00 C
161
+ ATOM 160 C LYS A 21 15.881 17.648 18.101 1.00 0.00 C
162
+ ATOM 161 CB LYS A 21 17.728 19.319 18.363 1.00 0.00 C
163
+ ATOM 162 O LYS A 21 14.859 18.281 17.829 1.00 0.00 O
164
+ ATOM 163 CG LYS A 21 18.067 19.015 19.815 1.00 0.00 C
165
+ ATOM 164 CD LYS A 21 18.647 20.235 20.520 1.00 0.00 C
166
+ ATOM 165 CE LYS A 21 19.011 19.925 21.965 1.00 0.00 C
167
+ ATOM 166 NZ LYS A 21 19.643 21.098 22.641 1.00 0.00 N
168
+ ATOM 167 N ILE A 22 15.869 16.525 18.873 1.00 0.00 N
169
+ ATOM 168 CA ILE A 22 14.635 16.034 19.476 1.00 0.00 C
170
+ ATOM 169 C ILE A 22 14.196 16.978 20.594 1.00 0.00 C
171
+ ATOM 170 CB ILE A 22 14.803 14.599 20.022 1.00 0.00 C
172
+ ATOM 171 O ILE A 22 14.941 17.205 21.550 1.00 0.00 O
173
+ ATOM 172 CG1 ILE A 22 15.163 13.634 18.885 1.00 0.00 C
174
+ ATOM 173 CG2 ILE A 22 13.533 14.143 20.745 1.00 0.00 C
175
+ ATOM 174 CD1 ILE A 22 15.622 12.262 19.360 1.00 0.00 C
176
+ ATOM 175 N THR A 23 12.989 17.558 20.529 1.00 0.00 N
177
+ ATOM 176 CA THR A 23 12.573 18.583 21.479 1.00 0.00 C
178
+ ATOM 177 C THR A 23 11.511 18.040 22.431 1.00 0.00 C
179
+ ATOM 178 CB THR A 23 12.029 19.828 20.755 1.00 0.00 C
180
+ ATOM 179 O THR A 23 11.368 18.528 23.554 1.00 0.00 O
181
+ ATOM 180 CG2 THR A 23 13.130 20.529 19.966 1.00 0.00 C
182
+ ATOM 181 OG1 THR A 23 10.988 19.433 19.854 1.00 0.00 O
183
+ ATOM 182 N SER A 24 10.849 17.124 21.978 1.00 0.00 N
184
+ ATOM 183 CA SER A 24 9.774 16.567 22.793 1.00 0.00 C
185
+ ATOM 184 C SER A 24 9.487 15.118 22.414 1.00 0.00 C
186
+ ATOM 185 CB SER A 24 8.501 17.403 22.648 1.00 0.00 C
187
+ ATOM 186 O SER A 24 9.679 14.723 21.262 1.00 0.00 O
188
+ ATOM 187 OG SER A 24 7.445 16.848 23.411 1.00 0.00 O
189
+ ATOM 188 N ILE A 25 9.027 14.359 23.393 1.00 0.00 N
190
+ ATOM 189 CA ILE A 25 8.618 12.973 23.202 1.00 0.00 C
191
+ ATOM 190 C ILE A 25 7.171 12.794 23.656 1.00 0.00 C
192
+ ATOM 191 CB ILE A 25 9.543 12.000 23.966 1.00 0.00 C
193
+ ATOM 192 O ILE A 25 6.812 13.177 24.772 1.00 0.00 O
194
+ ATOM 193 CG1 ILE A 25 10.980 12.105 23.442 1.00 0.00 C
195
+ ATOM 194 CG2 ILE A 25 9.025 10.562 23.855 1.00 0.00 C
196
+ ATOM 195 CD1 ILE A 25 12.007 11.378 24.298 1.00 0.00 C
197
+ ATOM 196 N VAL A 26 6.384 12.286 22.753 1.00 0.00 N
198
+ ATOM 197 CA VAL A 26 4.970 12.075 23.042 1.00 0.00 C
199
+ ATOM 198 C VAL A 26 4.812 10.948 24.060 1.00 0.00 C
200
+ ATOM 199 CB VAL A 26 4.170 11.751 21.759 1.00 0.00 C
201
+ ATOM 200 O VAL A 26 5.385 9.868 23.893 1.00 0.00 O
202
+ ATOM 201 CG1 VAL A 26 2.717 11.426 22.097 1.00 0.00 C
203
+ ATOM 202 CG2 VAL A 26 4.246 12.916 20.776 1.00 0.00 C
204
+ ATOM 203 N LYS A 27 4.051 11.196 25.090 1.00 0.00 N
205
+ ATOM 204 CA LYS A 27 3.805 10.205 26.135 1.00 0.00 C
206
+ ATOM 205 C LYS A 27 3.171 8.944 25.556 1.00 0.00 C
207
+ ATOM 206 CB LYS A 27 2.908 10.788 27.228 1.00 0.00 C
208
+ ATOM 207 O LYS A 27 2.327 9.021 24.661 1.00 0.00 O
209
+ ATOM 208 CG LYS A 27 2.736 9.881 28.437 1.00 0.00 C
210
+ ATOM 209 CD LYS A 27 1.859 10.528 29.501 1.00 0.00 C
211
+ ATOM 210 CE LYS A 27 1.654 9.606 30.695 1.00 0.00 C
212
+ ATOM 211 NZ LYS A 27 0.795 10.236 31.741 1.00 0.00 N
213
+ ATOM 212 N ASP A 28 3.578 7.737 26.047 1.00 0.00 N
214
+ ATOM 213 CA ASP A 28 3.057 6.416 25.708 1.00 0.00 C
215
+ ATOM 214 C ASP A 28 3.286 6.099 24.231 1.00 0.00 C
216
+ ATOM 215 CB ASP A 28 1.566 6.326 26.040 1.00 0.00 C
217
+ ATOM 216 O ASP A 28 2.689 5.164 23.692 1.00 0.00 O
218
+ ATOM 217 CG ASP A 28 1.284 6.423 27.529 1.00 0.00 C
219
+ ATOM 218 OD1 ASP A 28 2.060 5.866 28.335 1.00 0.00 O
220
+ ATOM 219 OD2 ASP A 28 0.275 7.061 27.900 1.00 0.00 O
221
+ ATOM 220 N SER A 29 4.096 6.862 23.527 1.00 0.00 N
222
+ ATOM 221 CA SER A 29 4.446 6.570 22.141 1.00 0.00 C
223
+ ATOM 222 C SER A 29 5.552 5.523 22.057 1.00 0.00 C
224
+ ATOM 223 CB SER A 29 4.885 7.845 21.418 1.00 0.00 C
225
+ ATOM 224 O SER A 29 6.152 5.164 23.073 1.00 0.00 O
226
+ ATOM 225 OG SER A 29 6.134 8.298 21.912 1.00 0.00 O
227
+ ATOM 226 N SER A 30 5.837 4.997 20.810 1.00 0.00 N
228
+ ATOM 227 CA SER A 30 6.949 4.077 20.598 1.00 0.00 C
229
+ ATOM 228 C SER A 30 8.275 4.705 21.016 1.00 0.00 C
230
+ ATOM 229 CB SER A 30 7.019 3.650 19.131 1.00 0.00 C
231
+ ATOM 230 O SER A 30 9.130 4.035 21.599 1.00 0.00 O
232
+ ATOM 231 OG SER A 30 7.995 2.638 18.947 1.00 0.00 O
233
+ ATOM 232 N ALA A 31 8.425 5.981 20.700 1.00 0.00 N
234
+ ATOM 233 CA ALA A 31 9.636 6.697 21.089 1.00 0.00 C
235
+ ATOM 234 C ALA A 31 9.818 6.683 22.604 1.00 0.00 C
236
+ ATOM 235 CB ALA A 31 9.594 8.134 20.575 1.00 0.00 C
237
+ ATOM 236 O ALA A 31 10.916 6.420 23.101 1.00 0.00 O
238
+ ATOM 237 N ALA A 32 8.752 7.005 23.337 1.00 0.00 N
239
+ ATOM 238 CA ALA A 32 8.783 7.016 24.798 1.00 0.00 C
240
+ ATOM 239 C ALA A 32 9.079 5.625 25.351 1.00 0.00 C
241
+ ATOM 240 CB ALA A 32 7.461 7.537 25.355 1.00 0.00 C
242
+ ATOM 241 O ALA A 32 9.927 5.467 26.232 1.00 0.00 O
243
+ ATOM 242 N ARG A 33 8.446 4.546 24.787 1.00 0.00 N
244
+ ATOM 243 CA ARG A 33 8.572 3.176 25.274 1.00 0.00 C
245
+ ATOM 244 C ARG A 33 9.971 2.629 25.016 1.00 0.00 C
246
+ ATOM 245 CB ARG A 33 7.526 2.273 24.614 1.00 0.00 C
247
+ ATOM 246 O ARG A 33 10.464 1.789 25.772 1.00 0.00 O
248
+ ATOM 247 CG ARG A 33 6.107 2.511 25.107 1.00 0.00 C
249
+ ATOM 248 CD ARG A 33 5.162 1.405 24.659 1.00 0.00 C
250
+ ATOM 249 NE ARG A 33 5.076 1.328 23.203 1.00 0.00 N
251
+ ATOM 250 NH1 ARG A 33 3.287 2.779 23.026 1.00 0.00 N
252
+ ATOM 251 NH2 ARG A 33 4.197 1.838 21.143 1.00 0.00 N
253
+ ATOM 252 CZ ARG A 33 4.187 1.981 22.461 1.00 0.00 C
254
+ ATOM 253 N ASN A 34 10.611 3.108 23.974 1.00 0.00 N
255
+ ATOM 254 CA ASN A 34 11.897 2.550 23.569 1.00 0.00 C
256
+ ATOM 255 C ASN A 34 13.058 3.426 24.030 1.00 0.00 C
257
+ ATOM 256 CB ASN A 34 11.945 2.358 22.052 1.00 0.00 C
258
+ ATOM 257 O ASN A 34 14.207 3.189 23.653 1.00 0.00 O
259
+ ATOM 258 CG ASN A 34 11.135 1.164 21.589 1.00 0.00 C
260
+ ATOM 259 ND2 ASN A 34 9.964 1.426 21.019 1.00 0.00 N
261
+ ATOM 260 OD1 ASN A 34 11.556 0.015 21.741 1.00 0.00 O
262
+ ATOM 261 N GLY A 35 12.800 4.517 24.811 1.00 0.00 N
263
+ ATOM 262 CA GLY A 35 13.816 5.257 25.543 1.00 0.00 C
264
+ ATOM 263 C GLY A 35 14.458 6.360 24.722 1.00 0.00 C
265
+ ATOM 264 O GLY A 35 15.616 6.715 24.949 1.00 0.00 O
266
+ ATOM 265 N LEU A 36 13.771 6.863 23.719 1.00 0.00 N
267
+ ATOM 266 CA LEU A 36 14.280 8.037 23.017 1.00 0.00 C
268
+ ATOM 267 C LEU A 36 14.416 9.222 23.968 1.00 0.00 C
269
+ ATOM 268 CB LEU A 36 13.357 8.406 21.852 1.00 0.00 C
270
+ ATOM 269 O LEU A 36 13.592 9.398 24.870 1.00 0.00 O
271
+ ATOM 270 CG LEU A 36 13.926 9.382 20.821 1.00 0.00 C
272
+ ATOM 271 CD1 LEU A 36 15.069 8.732 20.050 1.00 0.00 C
273
+ ATOM 272 CD2 LEU A 36 12.831 9.851 19.869 1.00 0.00 C
274
+ ATOM 273 N LEU A 37 15.410 10.035 23.889 1.00 0.00 N
275
+ ATOM 274 CA LEU A 37 15.710 11.107 24.834 1.00 0.00 C
276
+ ATOM 275 C LEU A 37 15.627 12.469 24.156 1.00 0.00 C
277
+ ATOM 276 CB LEU A 37 17.100 10.911 25.444 1.00 0.00 C
278
+ ATOM 277 O LEU A 37 15.982 12.606 22.983 1.00 0.00 O
279
+ ATOM 278 CG LEU A 37 17.306 9.638 26.267 1.00 0.00 C
280
+ ATOM 279 CD1 LEU A 37 18.768 9.504 26.680 1.00 0.00 C
281
+ ATOM 280 CD2 LEU A 37 16.398 9.640 27.492 1.00 0.00 C
282
+ ATOM 281 N THR A 38 15.164 13.446 24.879 1.00 0.00 N
283
+ ATOM 282 CA THR A 38 15.174 14.817 24.381 1.00 0.00 C
284
+ ATOM 283 C THR A 38 16.584 15.398 24.420 1.00 0.00 C
285
+ ATOM 284 CB THR A 38 14.223 15.714 25.195 1.00 0.00 C
286
+ ATOM 285 O THR A 38 17.470 14.847 25.077 1.00 0.00 O
287
+ ATOM 286 CG2 THR A 38 12.772 15.280 25.019 1.00 0.00 C
288
+ ATOM 287 OG1 THR A 38 14.570 15.631 26.584 1.00 0.00 O
289
+ ATOM 288 N GLU A 39 16.813 16.505 23.673 1.00 0.00 N
290
+ ATOM 289 CA GLU A 39 18.038 17.294 23.593 1.00 0.00 C
291
+ ATOM 290 C GLU A 39 19.158 16.508 22.918 1.00 0.00 C
292
+ ATOM 291 CB GLU A 39 18.480 17.746 24.987 1.00 0.00 C
293
+ ATOM 292 O GLU A 39 20.332 16.859 23.044 1.00 0.00 O
294
+ ATOM 293 CG GLU A 39 17.500 18.693 25.666 1.00 0.00 C
295
+ ATOM 294 CD GLU A 39 17.225 19.952 24.858 1.00 0.00 C
296
+ ATOM 295 OE1 GLU A 39 18.189 20.659 24.489 1.00 0.00 O
297
+ ATOM 296 OE2 GLU A 39 16.034 20.233 24.593 1.00 0.00 O
298
+ ATOM 297 N HIS A 40 18.772 15.457 22.262 1.00 0.00 N
299
+ ATOM 298 CA HIS A 40 19.714 14.715 21.432 1.00 0.00 C
300
+ ATOM 299 C HIS A 40 19.485 14.996 19.951 1.00 0.00 C
301
+ ATOM 300 CB HIS A 40 19.602 13.214 21.705 1.00 0.00 C
302
+ ATOM 301 O HIS A 40 18.352 15.237 19.529 1.00 0.00 O
303
+ ATOM 302 CG HIS A 40 20.212 12.792 23.003 1.00 0.00 C
304
+ ATOM 303 CD2 HIS A 40 21.259 11.976 23.270 1.00 0.00 C
305
+ ATOM 304 ND1 HIS A 40 19.737 13.222 24.223 1.00 0.00 N
306
+ ATOM 305 CE1 HIS A 40 20.469 12.688 25.186 1.00 0.00 C
307
+ ATOM 306 NE2 HIS A 40 21.399 11.927 24.635 1.00 0.00 N
308
+ ATOM 307 N ASN A 41 20.585 15.084 19.178 1.00 0.00 N
309
+ ATOM 308 CA ASN A 41 20.520 15.296 17.735 1.00 0.00 C
310
+ ATOM 309 C ASN A 41 20.273 13.989 16.987 1.00 0.00 C
311
+ ATOM 310 CB ASN A 41 21.802 15.962 17.232 1.00 0.00 C
312
+ ATOM 311 O ASN A 41 20.853 12.956 17.327 1.00 0.00 O
313
+ ATOM 312 CG ASN A 41 21.976 17.371 17.766 1.00 0.00 C
314
+ ATOM 313 ND2 ASN A 41 23.176 17.680 18.242 1.00 0.00 N
315
+ ATOM 314 OD1 ASN A 41 21.040 18.174 17.750 1.00 0.00 O
316
+ ATOM 315 N ILE A 42 19.408 14.025 15.983 1.00 0.00 N
317
+ ATOM 316 CA ILE A 42 19.186 12.880 15.107 1.00 0.00 C
318
+ ATOM 317 C ILE A 42 20.333 12.769 14.104 1.00 0.00 C
319
+ ATOM 318 CB ILE A 42 17.835 12.991 14.365 1.00 0.00 C
320
+ ATOM 319 O ILE A 42 20.574 13.691 13.322 1.00 0.00 O
321
+ ATOM 320 CG1 ILE A 42 16.695 13.222 15.363 1.00 0.00 C
322
+ ATOM 321 CG2 ILE A 42 17.579 11.739 13.521 1.00 0.00 C
323
+ ATOM 322 CD1 ILE A 42 15.359 13.549 14.712 1.00 0.00 C
324
+ ATOM 323 N CYS A 43 21.060 11.677 14.056 1.00 0.00 N
325
+ ATOM 324 CA CYS A 43 22.225 11.513 13.194 1.00 0.00 C
326
+ ATOM 325 C CYS A 43 21.904 10.611 12.008 1.00 0.00 C
327
+ ATOM 326 CB CYS A 43 23.398 10.934 13.983 1.00 0.00 C
328
+ ATOM 327 O CYS A 43 22.404 10.828 10.904 1.00 0.00 O
329
+ ATOM 328 SG CYS A 43 23.970 11.999 15.326 1.00 0.00 S
330
+ ATOM 329 N GLU A 44 21.153 9.619 12.324 1.00 0.00 N
331
+ ATOM 330 CA GLU A 44 20.797 8.647 11.296 1.00 0.00 C
332
+ ATOM 331 C GLU A 44 19.341 8.210 11.431 1.00 0.00 C
333
+ ATOM 332 CB GLU A 44 21.720 7.428 11.364 1.00 0.00 C
334
+ ATOM 333 O GLU A 44 18.819 8.105 12.542 1.00 0.00 O
335
+ ATOM 334 CG GLU A 44 23.165 7.729 10.997 1.00 0.00 C
336
+ ATOM 335 CD GLU A 44 24.070 6.509 11.065 1.00 0.00 C
337
+ ATOM 336 OE1 GLU A 44 23.572 5.402 11.376 1.00 0.00 O
338
+ ATOM 337 OE2 GLU A 44 25.284 6.661 10.807 1.00 0.00 O
339
+ ATOM 338 N ILE A 45 18.803 7.953 10.202 1.00 0.00 N
340
+ ATOM 339 CA ILE A 45 17.492 7.320 10.112 1.00 0.00 C
341
+ ATOM 340 C ILE A 45 17.560 6.124 9.164 1.00 0.00 C
342
+ ATOM 341 CB ILE A 45 16.413 8.320 9.638 1.00 0.00 C
343
+ ATOM 342 O ILE A 45 17.846 6.283 7.975 1.00 0.00 O
344
+ ATOM 343 CG1 ILE A 45 16.298 9.488 10.623 1.00 0.00 C
345
+ ATOM 344 CG2 ILE A 45 15.064 7.616 9.462 1.00 0.00 C
346
+ ATOM 345 CD1 ILE A 45 15.487 10.664 10.096 1.00 0.00 C
347
+ ATOM 346 N ASN A 46 17.339 4.918 9.757 1.00 0.00 N
348
+ ATOM 347 CA ASN A 46 17.422 3.677 8.994 1.00 0.00 C
349
+ ATOM 348 C ASN A 46 18.735 3.582 8.221 1.00 0.00 C
350
+ ATOM 349 CB ASN A 46 16.233 3.555 8.039 1.00 0.00 C
351
+ ATOM 350 O ASN A 46 18.739 3.243 7.036 1.00 0.00 O
352
+ ATOM 351 CG ASN A 46 14.920 3.344 8.766 1.00 0.00 C
353
+ ATOM 352 ND2 ASN A 46 13.819 3.698 8.114 1.00 0.00 N
354
+ ATOM 353 OD1 ASN A 46 14.895 2.869 9.904 1.00 0.00 O
355
+ ATOM 354 N GLY A 47 19.798 3.986 8.809 1.00 0.00 N
356
+ ATOM 355 CA GLY A 47 21.127 3.853 8.237 1.00 0.00 C
357
+ ATOM 356 C GLY A 47 21.526 5.034 7.373 1.00 0.00 C
358
+ ATOM 357 O GLY A 47 22.656 5.099 6.885 1.00 0.00 O
359
+ ATOM 358 N GLN A 48 20.567 5.873 7.020 1.00 0.00 N
360
+ ATOM 359 CA GLN A 48 20.860 7.056 6.218 1.00 0.00 C
361
+ ATOM 360 C GLN A 48 21.330 8.212 7.096 1.00 0.00 C
362
+ ATOM 361 CB GLN A 48 19.630 7.476 5.412 1.00 0.00 C
363
+ ATOM 362 O GLN A 48 20.663 8.574 8.066 1.00 0.00 O
364
+ ATOM 363 CG GLN A 48 19.894 8.611 4.432 1.00 0.00 C
365
+ ATOM 364 CD GLN A 48 18.701 8.909 3.543 1.00 0.00 C
366
+ ATOM 365 NE2 GLN A 48 18.765 10.020 2.817 1.00 0.00 N
367
+ ATOM 366 OE1 GLN A 48 17.730 8.147 3.508 1.00 0.00 O
368
+ ATOM 367 N ASN A 49 22.396 8.784 6.771 1.00 0.00 N
369
+ ATOM 368 CA ASN A 49 22.874 9.988 7.444 1.00 0.00 C
370
+ ATOM 369 C ASN A 49 21.948 11.174 7.193 1.00 0.00 C
371
+ ATOM 370 CB ASN A 49 24.299 10.323 6.999 1.00 0.00 C
372
+ ATOM 371 O ASN A 49 21.620 11.481 6.045 1.00 0.00 O
373
+ ATOM 372 CG ASN A 49 24.918 11.440 7.814 1.00 0.00 C
374
+ ATOM 373 ND2 ASN A 49 26.230 11.377 8.007 1.00 0.00 N
375
+ ATOM 374 OD1 ASN A 49 24.223 12.352 8.269 1.00 0.00 O
376
+ ATOM 375 N VAL A 50 21.592 11.889 8.316 1.00 0.00 N
377
+ ATOM 376 CA VAL A 50 20.676 13.010 8.124 1.00 0.00 C
378
+ ATOM 377 C VAL A 50 21.271 14.275 8.739 1.00 0.00 C
379
+ ATOM 378 CB VAL A 50 19.288 12.720 8.739 1.00 0.00 C
380
+ ATOM 379 O VAL A 50 20.576 15.280 8.900 1.00 0.00 O
381
+ ATOM 380 CG1 VAL A 50 18.627 11.531 8.043 1.00 0.00 C
382
+ ATOM 381 CG2 VAL A 50 19.413 12.464 10.240 1.00 0.00 C
383
+ ATOM 382 N ILE A 51 22.514 14.189 9.088 1.00 0.00 N
384
+ ATOM 383 CA ILE A 51 23.203 15.363 9.613 1.00 0.00 C
385
+ ATOM 384 C ILE A 51 23.255 16.452 8.545 1.00 0.00 C
386
+ ATOM 385 CB ILE A 51 24.630 15.012 10.091 1.00 0.00 C
387
+ ATOM 386 O ILE A 51 23.615 16.188 7.396 1.00 0.00 O
388
+ ATOM 387 CG1 ILE A 51 24.576 13.982 11.225 1.00 0.00 C
389
+ ATOM 388 CG2 ILE A 51 25.378 16.274 10.532 1.00 0.00 C
390
+ ATOM 389 CD1 ILE A 51 25.937 13.427 11.622 1.00 0.00 C
391
+ ATOM 390 N GLY A 52 22.880 17.671 8.921 1.00 0.00 N
392
+ ATOM 391 CA GLY A 52 22.944 18.807 8.015 1.00 0.00 C
393
+ ATOM 392 C GLY A 52 21.700 18.957 7.159 1.00 0.00 C
394
+ ATOM 393 O GLY A 52 21.549 19.948 6.442 1.00 0.00 O
395
+ ATOM 394 N LEU A 53 20.890 17.911 7.166 1.00 0.00 N
396
+ ATOM 395 CA LEU A 53 19.651 18.012 6.402 1.00 0.00 C
397
+ ATOM 396 C LEU A 53 18.682 18.987 7.063 1.00 0.00 C
398
+ ATOM 397 CB LEU A 53 18.993 16.636 6.265 1.00 0.00 C
399
+ ATOM 398 O LEU A 53 18.725 19.182 8.279 1.00 0.00 O
400
+ ATOM 399 CG LEU A 53 19.751 15.603 5.430 1.00 0.00 C
401
+ ATOM 400 CD1 LEU A 53 18.907 14.345 5.248 1.00 0.00 C
402
+ ATOM 401 CD2 LEU A 53 20.144 16.190 4.079 1.00 0.00 C
403
+ ATOM 402 N LYS A 54 17.819 19.637 6.233 1.00 0.00 N
404
+ ATOM 403 CA LYS A 54 16.745 20.480 6.752 1.00 0.00 C
405
+ ATOM 404 C LYS A 54 15.650 19.638 7.401 1.00 0.00 C
406
+ ATOM 405 CB LYS A 54 16.152 21.340 5.636 1.00 0.00 C
407
+ ATOM 406 O LYS A 54 15.467 18.470 7.048 1.00 0.00 O
408
+ ATOM 407 CG LYS A 54 17.132 22.335 5.033 1.00 0.00 C
409
+ ATOM 408 CD LYS A 54 16.491 23.144 3.914 1.00 0.00 C
410
+ ATOM 409 CE LYS A 54 17.486 24.105 3.276 1.00 0.00 C
411
+ ATOM 410 NZ LYS A 54 16.868 24.884 2.161 1.00 0.00 N
412
+ ATOM 411 N ASP A 55 14.928 20.286 8.285 1.00 0.00 N
413
+ ATOM 412 CA ASP A 55 13.852 19.581 8.975 1.00 0.00 C
414
+ ATOM 413 C ASP A 55 12.883 18.949 7.978 1.00 0.00 C
415
+ ATOM 414 CB ASP A 55 13.101 20.531 9.909 1.00 0.00 C
416
+ ATOM 415 O ASP A 55 12.413 17.829 8.187 1.00 0.00 O
417
+ ATOM 416 CG ASP A 55 13.847 20.802 11.205 1.00 0.00 C
418
+ ATOM 417 OD1 ASP A 55 14.978 20.298 11.374 1.00 0.00 O
419
+ ATOM 418 OD2 ASP A 55 13.297 21.524 12.065 1.00 0.00 O
420
+ ATOM 419 N SER A 56 12.679 19.683 6.921 1.00 0.00 N
421
+ ATOM 420 CA SER A 56 11.737 19.152 5.942 1.00 0.00 C
422
+ ATOM 421 C SER A 56 12.259 17.865 5.313 1.00 0.00 C
423
+ ATOM 422 CB SER A 56 11.456 20.185 4.851 1.00 0.00 C
424
+ ATOM 423 O SER A 56 11.487 16.943 5.041 1.00 0.00 O
425
+ ATOM 424 OG SER A 56 12.654 20.558 4.192 1.00 0.00 O
426
+ ATOM 425 N GLN A 57 13.549 17.837 5.048 1.00 0.00 N
427
+ ATOM 426 CA GLN A 57 14.177 16.650 4.480 1.00 0.00 C
428
+ ATOM 427 C GLN A 57 14.139 15.483 5.462 1.00 0.00 C
429
+ ATOM 428 CB GLN A 57 15.623 16.948 4.076 1.00 0.00 C
430
+ ATOM 429 O GLN A 57 13.860 14.346 5.073 1.00 0.00 O
431
+ ATOM 430 CG GLN A 57 15.748 17.947 2.933 1.00 0.00 C
432
+ ATOM 431 CD GLN A 57 17.188 18.325 2.641 1.00 0.00 C
433
+ ATOM 432 NE2 GLN A 57 17.608 18.140 1.394 1.00 0.00 N
434
+ ATOM 433 OE1 GLN A 57 17.917 18.781 3.527 1.00 0.00 O
435
+ ATOM 434 N ILE A 58 14.421 15.730 6.706 1.00 0.00 N
436
+ ATOM 435 CA ILE A 58 14.379 14.708 7.747 1.00 0.00 C
437
+ ATOM 436 C ILE A 58 12.959 14.162 7.875 1.00 0.00 C
438
+ ATOM 437 CB ILE A 58 14.865 15.262 9.104 1.00 0.00 C
439
+ ATOM 438 O ILE A 58 12.758 12.947 7.939 1.00 0.00 O
440
+ ATOM 439 CG1 ILE A 58 16.345 15.657 9.021 1.00 0.00 C
441
+ ATOM 440 CG2 ILE A 58 14.634 14.239 10.219 1.00 0.00 C
442
+ ATOM 441 CD1 ILE A 58 16.868 16.360 10.265 1.00 0.00 C
443
+ ATOM 442 N ALA A 59 12.003 15.059 7.867 1.00 0.00 N
444
+ ATOM 443 CA ALA A 59 10.597 14.676 7.961 1.00 0.00 C
445
+ ATOM 444 C ALA A 59 10.190 13.790 6.787 1.00 0.00 C
446
+ ATOM 445 CB ALA A 59 9.710 15.918 8.019 1.00 0.00 C
447
+ ATOM 446 O ALA A 59 9.423 12.839 6.956 1.00 0.00 O
448
+ ATOM 447 N ASP A 60 10.695 14.124 5.615 1.00 0.00 N
449
+ ATOM 448 CA ASP A 60 10.388 13.330 4.430 1.00 0.00 C
450
+ ATOM 449 C ASP A 60 10.947 11.915 4.558 1.00 0.00 C
451
+ ATOM 450 CB ASP A 60 10.946 14.004 3.174 1.00 0.00 C
452
+ ATOM 451 O ASP A 60 10.277 10.943 4.199 1.00 0.00 O
453
+ ATOM 452 CG ASP A 60 10.135 15.211 2.738 1.00 0.00 C
454
+ ATOM 453 OD1 ASP A 60 8.990 15.379 3.211 1.00 0.00 O
455
+ ATOM 454 OD2 ASP A 60 10.643 16.000 1.913 1.00 0.00 O
456
+ ATOM 455 N ILE A 61 12.157 11.799 5.052 1.00 0.00 N
457
+ ATOM 456 CA ILE A 61 12.784 10.498 5.250 1.00 0.00 C
458
+ ATOM 457 C ILE A 61 11.972 9.681 6.254 1.00 0.00 C
459
+ ATOM 458 CB ILE A 61 14.245 10.641 5.734 1.00 0.00 C
460
+ ATOM 459 O ILE A 61 11.716 8.495 6.035 1.00 0.00 O
461
+ ATOM 460 CG1 ILE A 61 15.125 11.204 4.613 1.00 0.00 C
462
+ ATOM 461 CG2 ILE A 61 14.783 9.296 6.230 1.00 0.00 C
463
+ ATOM 462 CD1 ILE A 61 16.510 11.638 5.072 1.00 0.00 C
464
+ ATOM 463 N LEU A 62 11.522 10.298 7.349 1.00 0.00 N
465
+ ATOM 464 CA LEU A 62 10.725 9.627 8.370 1.00 0.00 C
466
+ ATOM 465 C LEU A 62 9.373 9.199 7.811 1.00 0.00 C
467
+ ATOM 466 CB LEU A 62 10.522 10.544 9.580 1.00 0.00 C
468
+ ATOM 467 O LEU A 62 8.909 8.087 8.079 1.00 0.00 O
469
+ ATOM 468 CG LEU A 62 11.728 10.726 10.503 1.00 0.00 C
470
+ ATOM 469 CD1 LEU A 62 11.494 11.893 11.456 1.00 0.00 C
471
+ ATOM 470 CD2 LEU A 62 12.006 9.443 11.278 1.00 0.00 C
472
+ ATOM 471 N SER A 63 8.784 10.040 6.958 1.00 0.00 N
473
+ ATOM 472 CA SER A 63 7.456 9.767 6.417 1.00 0.00 C
474
+ ATOM 473 C SER A 63 7.500 8.642 5.388 1.00 0.00 C
475
+ ATOM 474 CB SER A 63 6.865 11.026 5.783 1.00 0.00 C
476
+ ATOM 475 O SER A 63 6.559 7.852 5.283 1.00 0.00 O
477
+ ATOM 476 OG SER A 63 7.649 11.449 4.680 1.00 0.00 O
478
+ ATOM 477 N THR A 64 8.577 8.555 4.683 1.00 0.00 N
479
+ ATOM 478 CA THR A 64 8.686 7.557 3.625 1.00 0.00 C
480
+ ATOM 479 C THR A 64 9.262 6.253 4.169 1.00 0.00 C
481
+ ATOM 480 CB THR A 64 9.564 8.066 2.466 1.00 0.00 C
482
+ ATOM 481 O THR A 64 9.351 5.258 3.446 1.00 0.00 O
483
+ ATOM 482 CG2 THR A 64 8.911 9.250 1.761 1.00 0.00 C
484
+ ATOM 483 OG1 THR A 64 10.837 8.473 2.982 1.00 0.00 O
485
+ ATOM 484 N SER A 65 9.721 6.293 5.413 1.00 0.00 N
486
+ ATOM 485 CA SER A 65 10.233 5.084 6.049 1.00 0.00 C
487
+ ATOM 486 C SER A 65 9.117 4.075 6.299 1.00 0.00 C
488
+ ATOM 487 CB SER A 65 10.928 5.424 7.367 1.00 0.00 C
489
+ ATOM 488 O SER A 65 7.938 4.436 6.311 1.00 0.00 O
490
+ ATOM 489 OG SER A 65 10.002 5.950 8.303 1.00 0.00 O
491
+ ATOM 490 N GLY A 66 9.497 2.750 6.241 1.00 0.00 N
492
+ ATOM 491 CA GLY A 66 8.544 1.690 6.531 1.00 0.00 C
493
+ ATOM 492 C GLY A 66 8.005 1.742 7.948 1.00 0.00 C
494
+ ATOM 493 O GLY A 66 8.136 2.762 8.629 1.00 0.00 O
495
+ ATOM 494 N THR A 67 7.374 0.705 8.384 1.00 0.00 N
496
+ ATOM 495 CA THR A 67 6.752 0.657 9.703 1.00 0.00 C
497
+ ATOM 496 C THR A 67 7.809 0.687 10.802 1.00 0.00 C
498
+ ATOM 497 CB THR A 67 5.878 -0.602 9.861 1.00 0.00 C
499
+ ATOM 498 O THR A 67 7.549 1.163 11.909 1.00 0.00 O
500
+ ATOM 499 CG2 THR A 67 4.625 -0.514 8.994 1.00 0.00 C
501
+ ATOM 500 OG1 THR A 67 6.635 -1.755 9.474 1.00 0.00 O
502
+ ATOM 501 N VAL A 68 8.908 0.232 10.437 1.00 0.00 N
503
+ ATOM 502 CA VAL A 68 9.999 0.187 11.406 1.00 0.00 C
504
+ ATOM 503 C VAL A 68 10.979 1.326 11.132 1.00 0.00 C
505
+ ATOM 504 CB VAL A 68 10.736 -1.170 11.370 1.00 0.00 C
506
+ ATOM 505 O VAL A 68 11.450 1.491 10.005 1.00 0.00 O
507
+ ATOM 506 CG1 VAL A 68 11.886 -1.187 12.374 1.00 0.00 C
508
+ ATOM 507 CG2 VAL A 68 9.762 -2.313 11.649 1.00 0.00 C
509
+ ATOM 508 N VAL A 69 11.218 2.116 12.106 1.00 0.00 N
510
+ ATOM 509 CA VAL A 69 12.151 3.233 11.996 1.00 0.00 C
511
+ ATOM 510 C VAL A 69 13.288 3.058 13.001 1.00 0.00 C
512
+ ATOM 511 CB VAL A 69 11.443 4.588 12.221 1.00 0.00 C
513
+ ATOM 512 O VAL A 69 13.045 2.875 14.196 1.00 0.00 O
514
+ ATOM 513 CG1 VAL A 69 12.453 5.733 12.202 1.00 0.00 C
515
+ ATOM 514 CG2 VAL A 69 10.362 4.806 11.165 1.00 0.00 C
516
+ ATOM 515 N THR A 70 14.461 3.007 12.573 1.00 0.00 N
517
+ ATOM 516 CA THR A 70 15.639 3.000 13.434 1.00 0.00 C
518
+ ATOM 517 C THR A 70 16.346 4.351 13.393 1.00 0.00 C
519
+ ATOM 518 CB THR A 70 16.623 1.889 13.022 1.00 0.00 C
520
+ ATOM 519 O THR A 70 16.733 4.823 12.323 1.00 0.00 O
521
+ ATOM 520 CG2 THR A 70 17.827 1.848 13.956 1.00 0.00 C
522
+ ATOM 521 OG1 THR A 70 15.953 0.624 13.068 1.00 0.00 O
523
+ ATOM 522 N ILE A 71 16.511 4.962 14.518 1.00 0.00 N
524
+ ATOM 523 CA ILE A 71 17.164 6.265 14.575 1.00 0.00 C
525
+ ATOM 524 C ILE A 71 18.427 6.173 15.430 1.00 0.00 C
526
+ ATOM 525 CB ILE A 71 16.216 7.349 15.135 1.00 0.00 C
527
+ ATOM 526 O ILE A 71 18.431 5.516 16.473 1.00 0.00 O
528
+ ATOM 527 CG1 ILE A 71 14.999 7.519 14.219 1.00 0.00 C
529
+ ATOM 528 CG2 ILE A 71 16.959 8.677 15.312 1.00 0.00 C
530
+ ATOM 529 CD1 ILE A 71 14.103 8.692 14.591 1.00 0.00 C
531
+ ATOM 530 N THR A 72 19.428 6.741 15.014 1.00 0.00 N
532
+ ATOM 531 CA THR A 72 20.629 6.953 15.814 1.00 0.00 C
533
+ ATOM 532 C THR A 72 20.717 8.402 16.283 1.00 0.00 C
534
+ ATOM 533 CB THR A 72 21.899 6.589 15.022 1.00 0.00 C
535
+ ATOM 534 O THR A 72 20.622 9.328 15.476 1.00 0.00 O
536
+ ATOM 535 CG2 THR A 72 23.148 6.750 15.882 1.00 0.00 C
537
+ ATOM 536 OG1 THR A 72 21.807 5.229 14.583 1.00 0.00 O
538
+ ATOM 537 N ILE A 73 20.673 8.563 17.608 1.00 0.00 N
539
+ ATOM 538 CA ILE A 73 20.729 9.905 18.176 1.00 0.00 C
540
+ ATOM 539 C ILE A 73 22.047 10.094 18.926 1.00 0.00 C
541
+ ATOM 540 CB ILE A 73 19.534 10.170 19.119 1.00 0.00 C
542
+ ATOM 541 O ILE A 73 22.688 9.118 19.320 1.00 0.00 O
543
+ ATOM 542 CG1 ILE A 73 19.506 9.137 20.250 1.00 0.00 C
544
+ ATOM 543 CG2 ILE A 73 18.217 10.161 18.336 1.00 0.00 C
545
+ ATOM 544 CD1 ILE A 73 18.487 9.438 21.340 1.00 0.00 C
546
+ ATOM 545 N MET A 74 22.411 11.257 19.089 1.00 0.00 N
547
+ ATOM 546 CA MET A 74 23.596 11.606 19.868 1.00 0.00 C
548
+ ATOM 547 C MET A 74 23.309 12.779 20.799 1.00 0.00 C
549
+ ATOM 548 CB MET A 74 24.766 11.947 18.943 1.00 0.00 C
550
+ ATOM 549 O MET A 74 22.570 13.697 20.439 1.00 0.00 O
551
+ ATOM 550 CG MET A 74 26.096 12.091 19.665 1.00 0.00 C
552
+ ATOM 551 SD MET A 74 27.403 12.809 18.595 1.00 0.00 S
553
+ ATOM 552 CE MET A 74 27.578 11.482 17.370 1.00 0.00 C
554
+ ATOM 553 OXT MET A 74 24.196 12.458 21.675 1.00 0.00 O
555
+ TER 554 MET A 74
556
+ ATOM 555 N ARG B 1 30.680 17.354 8.760 1.00 0.00 N
557
+ ATOM 556 CA ARG B 1 31.501 17.451 7.557 1.00 0.00 C
558
+ ATOM 557 C ARG B 1 32.100 16.097 7.192 1.00 0.00 C
559
+ ATOM 558 CB ARG B 1 32.615 18.483 7.748 1.00 0.00 C
560
+ ATOM 559 O ARG B 1 32.599 15.379 8.059 1.00 0.00 O
561
+ ATOM 560 CG ARG B 1 33.334 18.858 6.462 1.00 0.00 C
562
+ ATOM 561 CD ARG B 1 34.338 19.981 6.684 1.00 0.00 C
563
+ ATOM 562 NE ARG B 1 35.018 20.348 5.444 1.00 0.00 N
564
+ ATOM 563 NH1 ARG B 1 36.151 22.143 6.357 1.00 0.00 N
565
+ ATOM 564 NH2 ARG B 1 36.426 21.612 4.143 1.00 0.00 N
566
+ ATOM 565 CZ ARG B 1 35.863 21.367 5.317 1.00 0.00 C
567
+ ATOM 566 N THR B 2 32.001 15.686 5.891 1.00 0.00 N
568
+ ATOM 567 CA THR B 2 32.623 14.483 5.348 1.00 0.00 C
569
+ ATOM 568 C THR B 2 33.843 14.840 4.503 1.00 0.00 C
570
+ ATOM 569 CB THR B 2 31.626 13.672 4.500 1.00 0.00 C
571
+ ATOM 570 O THR B 2 33.763 15.697 3.619 1.00 0.00 O
572
+ ATOM 571 CG2 THR B 2 32.266 12.391 3.975 1.00 0.00 C
573
+ ATOM 572 OG1 THR B 2 30.490 13.333 5.304 1.00 0.00 O
574
+ ATOM 573 N ILE B 3 34.928 14.205 4.822 1.00 0.00 N
575
+ ATOM 574 CA ILE B 3 36.189 14.494 4.149 1.00 0.00 C
576
+ ATOM 575 C ILE B 3 36.795 13.200 3.608 1.00 0.00 C
577
+ ATOM 576 CB ILE B 3 37.187 15.198 5.096 1.00 0.00 C
578
+ ATOM 577 O ILE B 3 36.902 12.208 4.333 1.00 0.00 O
579
+ ATOM 578 CG1 ILE B 3 36.614 16.535 5.577 1.00 0.00 C
580
+ ATOM 579 CG2 ILE B 3 38.538 15.399 4.403 1.00 0.00 C
581
+ ATOM 580 CD1 ILE B 3 37.076 16.941 6.970 1.00 0.00 C
582
+ ATOM 581 N THR B 4 37.126 13.176 2.318 1.00 0.00 N
583
+ ATOM 582 CA THR B 4 37.790 12.038 1.692 1.00 0.00 C
584
+ ATOM 583 C THR B 4 39.286 12.304 1.537 1.00 0.00 C
585
+ ATOM 584 CB THR B 4 37.178 11.721 0.315 1.00 0.00 C
586
+ ATOM 585 O THR B 4 39.685 13.347 1.015 1.00 0.00 O
587
+ ATOM 586 CG2 THR B 4 37.862 10.519 -0.328 1.00 0.00 C
588
+ ATOM 587 OG1 THR B 4 35.783 11.434 0.475 1.00 0.00 O
589
+ ATOM 588 N MET B 5 40.047 11.398 1.978 1.00 0.00 N
590
+ ATOM 589 CA MET B 5 41.501 11.526 1.981 1.00 0.00 C
591
+ ATOM 590 C MET B 5 42.160 10.270 1.422 1.00 0.00 C
592
+ ATOM 591 CB MET B 5 42.014 11.799 3.396 1.00 0.00 C
593
+ ATOM 592 O MET B 5 41.549 9.201 1.399 1.00 0.00 O
594
+ ATOM 593 CG MET B 5 41.422 13.046 4.034 1.00 0.00 C
595
+ ATOM 594 SD MET B 5 41.945 13.259 5.780 1.00 0.00 S
596
+ ATOM 595 CE MET B 5 40.963 11.953 6.569 1.00 0.00 C
597
+ ATOM 596 N HIS B 6 43.381 10.441 1.008 1.00 0.00 N
598
+ ATOM 597 CA HIS B 6 44.186 9.330 0.516 1.00 0.00 C
599
+ ATOM 598 C HIS B 6 45.396 9.085 1.412 1.00 0.00 C
600
+ ATOM 599 CB HIS B 6 44.642 9.592 -0.921 1.00 0.00 C
601
+ ATOM 600 O HIS B 6 46.083 10.031 1.806 1.00 0.00 O
602
+ ATOM 601 CG HIS B 6 43.523 9.596 -1.914 1.00 0.00 C
603
+ ATOM 602 CD2 HIS B 6 42.682 10.583 -2.303 1.00 0.00 C
604
+ ATOM 603 ND1 HIS B 6 43.164 8.477 -2.634 1.00 0.00 N
605
+ ATOM 604 CE1 HIS B 6 42.149 8.777 -3.425 1.00 0.00 C
606
+ ATOM 605 NE2 HIS B 6 41.838 10.049 -3.244 1.00 0.00 N
607
+ ATOM 606 N LYS B 7 45.624 7.851 1.760 1.00 0.00 N
608
+ ATOM 607 CA LYS B 7 46.815 7.479 2.519 1.00 0.00 C
609
+ ATOM 608 C LYS B 7 48.084 7.745 1.715 1.00 0.00 C
610
+ ATOM 609 CB LYS B 7 46.752 6.006 2.927 1.00 0.00 C
611
+ ATOM 610 O LYS B 7 48.097 7.584 0.492 1.00 0.00 O
612
+ ATOM 611 CG LYS B 7 45.681 5.695 3.962 1.00 0.00 C
613
+ ATOM 612 CD LYS B 7 45.708 4.229 4.370 1.00 0.00 C
614
+ ATOM 613 CE LYS B 7 44.635 3.916 5.405 1.00 0.00 C
615
+ ATOM 614 NZ LYS B 7 44.618 2.466 5.765 1.00 0.00 N
616
+ ATOM 615 N ASP B 8 49.093 8.196 2.459 1.00 0.00 N
617
+ ATOM 616 CA ASP B 8 50.405 8.368 1.842 1.00 0.00 C
618
+ ATOM 617 C ASP B 8 51.172 7.049 1.806 1.00 0.00 C
619
+ ATOM 618 CB ASP B 8 51.215 9.428 2.591 1.00 0.00 C
620
+ ATOM 619 O ASP B 8 50.623 5.995 2.134 1.00 0.00 O
621
+ ATOM 620 CG ASP B 8 51.460 9.069 4.046 1.00 0.00 C
622
+ ATOM 621 OD1 ASP B 8 51.379 7.873 4.400 1.00 0.00 O
623
+ ATOM 622 OD2 ASP B 8 51.734 9.990 4.845 1.00 0.00 O
624
+ ATOM 623 N SER B 9 52.416 7.062 1.382 1.00 0.00 N
625
+ ATOM 624 CA SER B 9 53.214 5.850 1.219 1.00 0.00 C
626
+ ATOM 625 C SER B 9 53.423 5.142 2.554 1.00 0.00 C
627
+ ATOM 626 CB SER B 9 54.569 6.181 0.592 1.00 0.00 C
628
+ ATOM 627 O SER B 9 53.731 3.949 2.587 1.00 0.00 O
629
+ ATOM 628 OG SER B 9 55.265 7.137 1.372 1.00 0.00 O
630
+ ATOM 629 N THR B 10 53.278 5.832 3.641 1.00 0.00 N
631
+ ATOM 630 CA THR B 10 53.471 5.230 4.955 1.00 0.00 C
632
+ ATOM 631 C THR B 10 52.147 4.715 5.513 1.00 0.00 C
633
+ ATOM 632 CB THR B 10 54.092 6.233 5.943 1.00 0.00 C
634
+ ATOM 633 O THR B 10 52.101 4.186 6.626 1.00 0.00 O
635
+ ATOM 634 CG2 THR B 10 55.380 6.830 5.385 1.00 0.00 C
636
+ ATOM 635 OG1 THR B 10 53.159 7.291 6.193 1.00 0.00 O
637
+ ATOM 636 N GLY B 11 51.071 4.911 4.788 1.00 0.00 N
638
+ ATOM 637 CA GLY B 11 49.780 4.385 5.205 1.00 0.00 C
639
+ ATOM 638 C GLY B 11 48.995 5.351 6.071 1.00 0.00 C
640
+ ATOM 639 O GLY B 11 48.016 4.963 6.713 1.00 0.00 O
641
+ ATOM 640 N HIS B 12 49.344 6.591 6.148 1.00 0.00 N
642
+ ATOM 641 CA HIS B 12 48.684 7.564 7.010 1.00 0.00 C
643
+ ATOM 642 C HIS B 12 48.008 8.657 6.189 1.00 0.00 C
644
+ ATOM 643 CB HIS B 12 49.686 8.183 7.985 1.00 0.00 C
645
+ ATOM 644 O HIS B 12 48.432 8.951 5.069 1.00 0.00 O
646
+ ATOM 645 CG HIS B 12 50.322 7.188 8.904 1.00 0.00 C
647
+ ATOM 646 CD2 HIS B 12 49.788 6.397 9.863 1.00 0.00 C
648
+ ATOM 647 ND1 HIS B 12 51.675 6.926 8.895 1.00 0.00 N
649
+ ATOM 648 CE1 HIS B 12 51.945 6.011 9.811 1.00 0.00 C
650
+ ATOM 649 NE2 HIS B 12 50.818 5.673 10.412 1.00 0.00 N
651
+ ATOM 650 N VAL B 13 46.944 9.313 6.713 1.00 0.00 N
652
+ ATOM 651 CA VAL B 13 46.250 10.394 6.021 1.00 0.00 C
653
+ ATOM 652 C VAL B 13 46.647 11.737 6.631 1.00 0.00 C
654
+ ATOM 653 CB VAL B 13 44.716 10.215 6.081 1.00 0.00 C
655
+ ATOM 654 O VAL B 13 46.441 12.788 6.019 1.00 0.00 O
656
+ ATOM 655 CG1 VAL B 13 44.276 9.038 5.212 1.00 0.00 C
657
+ ATOM 656 CG2 VAL B 13 44.258 10.020 7.525 1.00 0.00 C
658
+ ATOM 657 N GLY B 14 47.253 11.679 7.882 1.00 0.00 N
659
+ ATOM 658 CA GLY B 14 47.911 12.885 8.358 1.00 0.00 C
660
+ ATOM 659 C GLY B 14 47.141 13.591 9.458 1.00 0.00 C
661
+ ATOM 660 O GLY B 14 47.030 14.819 9.456 1.00 0.00 O
662
+ ATOM 661 N PHE B 15 46.534 12.932 10.457 1.00 0.00 N
663
+ ATOM 662 CA PHE B 15 45.987 13.580 11.643 1.00 0.00 C
664
+ ATOM 663 C PHE B 15 46.226 12.728 12.884 1.00 0.00 C
665
+ ATOM 664 CB PHE B 15 44.488 13.845 11.470 1.00 0.00 C
666
+ ATOM 665 O PHE B 15 46.504 11.532 12.779 1.00 0.00 O
667
+ ATOM 666 CG PHE B 15 43.655 12.594 11.402 1.00 0.00 C
668
+ ATOM 667 CD1 PHE B 15 43.343 12.015 10.178 1.00 0.00 C
669
+ ATOM 668 CD2 PHE B 15 43.183 11.996 12.563 1.00 0.00 C
670
+ ATOM 669 CE1 PHE B 15 42.571 10.857 10.112 1.00 0.00 C
671
+ ATOM 670 CE2 PHE B 15 42.412 10.839 12.506 1.00 0.00 C
672
+ ATOM 671 CZ PHE B 15 42.106 10.272 11.280 1.00 0.00 C
673
+ ATOM 672 N ILE B 16 46.145 13.350 14.000 1.00 0.00 N
674
+ ATOM 673 CA ILE B 16 46.240 12.697 15.301 1.00 0.00 C
675
+ ATOM 674 C ILE B 16 44.935 12.887 16.069 1.00 0.00 C
676
+ ATOM 675 CB ILE B 16 47.430 13.242 16.122 1.00 0.00 C
677
+ ATOM 676 O ILE B 16 44.328 13.960 16.019 1.00 0.00 O
678
+ ATOM 677 CG1 ILE B 16 48.736 13.095 15.332 1.00 0.00 C
679
+ ATOM 678 CG2 ILE B 16 47.525 12.529 17.474 1.00 0.00 C
680
+ ATOM 679 CD1 ILE B 16 49.937 13.758 15.992 1.00 0.00 C
681
+ ATOM 680 N PHE B 17 44.534 11.842 16.714 1.00 0.00 N
682
+ ATOM 681 CA PHE B 17 43.312 11.939 17.504 1.00 0.00 C
683
+ ATOM 682 C PHE B 17 43.497 11.287 18.869 1.00 0.00 C
684
+ ATOM 683 CB PHE B 17 42.139 11.286 16.765 1.00 0.00 C
685
+ ATOM 684 O PHE B 17 44.351 10.413 19.035 1.00 0.00 O
686
+ ATOM 685 CG PHE B 17 42.292 9.802 16.575 1.00 0.00 C
687
+ ATOM 686 CD1 PHE B 17 43.009 9.295 15.498 1.00 0.00 C
688
+ ATOM 687 CD2 PHE B 17 41.719 8.912 17.474 1.00 0.00 C
689
+ ATOM 688 CE1 PHE B 17 43.152 7.921 15.319 1.00 0.00 C
690
+ ATOM 689 CE2 PHE B 17 41.858 7.538 17.303 1.00 0.00 C
691
+ ATOM 690 CZ PHE B 17 42.573 7.044 16.224 1.00 0.00 C
692
+ ATOM 691 N LYS B 18 42.752 11.783 19.832 1.00 0.00 N
693
+ ATOM 692 CA LYS B 18 42.667 11.286 21.202 1.00 0.00 C
694
+ ATOM 693 C LYS B 18 41.230 11.325 21.713 1.00 0.00 C
695
+ ATOM 694 CB LYS B 18 43.574 12.099 22.126 1.00 0.00 C
696
+ ATOM 695 O LYS B 18 40.526 12.320 21.525 1.00 0.00 O
697
+ ATOM 696 CG LYS B 18 43.714 11.518 23.525 1.00 0.00 C
698
+ ATOM 697 CD LYS B 18 44.686 12.328 24.373 1.00 0.00 C
699
+ ATOM 698 CE LYS B 18 44.844 11.734 25.766 1.00 0.00 C
700
+ ATOM 699 NZ LYS B 18 45.827 12.502 26.587 1.00 0.00 N
701
+ ATOM 700 N ASN B 19 40.792 10.129 22.271 1.00 0.00 N
702
+ ATOM 701 CA ASN B 19 39.415 9.970 22.727 1.00 0.00 C
703
+ ATOM 702 C ASN B 19 38.417 10.275 21.614 1.00 0.00 C
704
+ ATOM 703 CB ASN B 19 39.145 10.861 23.941 1.00 0.00 C
705
+ ATOM 704 O ASN B 19 37.407 10.942 21.846 1.00 0.00 O
706
+ ATOM 705 CG ASN B 19 39.990 10.483 25.143 1.00 0.00 C
707
+ ATOM 706 ND2 ASN B 19 40.341 11.472 25.955 1.00 0.00 N
708
+ ATOM 707 OD1 ASN B 19 40.325 9.311 25.337 1.00 0.00 O
709
+ ATOM 708 N GLY B 20 38.692 9.901 20.424 1.00 0.00 N
710
+ ATOM 709 CA GLY B 20 37.828 10.095 19.270 1.00 0.00 C
711
+ ATOM 710 C GLY B 20 37.854 11.515 18.736 1.00 0.00 C
712
+ ATOM 711 O GLY B 20 37.113 11.850 17.810 1.00 0.00 O
713
+ ATOM 712 N LYS B 21 38.625 12.334 19.307 1.00 0.00 N
714
+ ATOM 713 CA LYS B 21 38.703 13.740 18.921 1.00 0.00 C
715
+ ATOM 714 C LYS B 21 39.994 14.031 18.162 1.00 0.00 C
716
+ ATOM 715 CB LYS B 21 38.607 14.641 20.153 1.00 0.00 C
717
+ ATOM 716 O LYS B 21 41.076 13.616 18.582 1.00 0.00 O
718
+ ATOM 717 CG LYS B 21 38.440 16.119 19.829 1.00 0.00 C
719
+ ATOM 718 CD LYS B 21 38.247 16.951 21.090 1.00 0.00 C
720
+ ATOM 719 CE LYS B 21 38.040 18.423 20.764 1.00 0.00 C
721
+ ATOM 720 NZ LYS B 21 37.758 19.228 21.990 1.00 0.00 N
722
+ ATOM 721 N ILE B 22 39.876 14.752 17.005 1.00 0.00 N
723
+ ATOM 722 CA ILE B 22 41.046 15.137 16.225 1.00 0.00 C
724
+ ATOM 723 C ILE B 22 41.827 16.220 16.965 1.00 0.00 C
725
+ ATOM 724 CB ILE B 22 40.648 15.632 14.816 1.00 0.00 C
726
+ ATOM 725 O ILE B 22 41.289 17.290 17.260 1.00 0.00 O
727
+ ATOM 726 CG1 ILE B 22 39.938 14.517 14.039 1.00 0.00 C
728
+ ATOM 727 CG2 ILE B 22 41.877 16.134 14.053 1.00 0.00 C
729
+ ATOM 728 CD1 ILE B 22 39.237 14.994 12.774 1.00 0.00 C
730
+ ATOM 729 N THR B 23 43.108 15.988 17.278 1.00 0.00 N
731
+ ATOM 730 CA THR B 23 43.866 16.904 18.124 1.00 0.00 C
732
+ ATOM 731 C THR B 23 44.908 17.659 17.304 1.00 0.00 C
733
+ ATOM 732 CB THR B 23 44.559 16.156 19.277 1.00 0.00 C
734
+ ATOM 733 O THR B 23 45.309 18.767 17.668 1.00 0.00 O
735
+ ATOM 734 CG2 THR B 23 43.538 15.579 20.251 1.00 0.00 C
736
+ ATOM 735 OG1 THR B 23 45.347 15.086 18.740 1.00 0.00 O
737
+ ATOM 736 N SER B 24 45.305 17.064 16.309 1.00 0.00 N
738
+ ATOM 737 CA SER B 24 46.343 17.680 15.489 1.00 0.00 C
739
+ ATOM 738 C SER B 24 46.248 17.220 14.038 1.00 0.00 C
740
+ ATOM 739 CB SER B 24 47.730 17.355 16.046 1.00 0.00 C
741
+ ATOM 740 O SER B 24 45.805 16.104 13.764 1.00 0.00 O
742
+ ATOM 741 OG SER B 24 48.743 17.916 15.231 1.00 0.00 O
743
+ ATOM 742 N ILE B 25 46.669 18.093 13.131 1.00 0.00 N
744
+ ATOM 743 CA ILE B 25 46.739 17.795 11.705 1.00 0.00 C
745
+ ATOM 744 C ILE B 25 48.167 17.999 11.205 1.00 0.00 C
746
+ ATOM 745 CB ILE B 25 45.756 18.670 10.896 1.00 0.00 C
747
+ ATOM 746 O ILE B 25 48.768 19.051 11.437 1.00 0.00 O
748
+ ATOM 747 CG1 ILE B 25 44.312 18.396 11.333 1.00 0.00 C
749
+ ATOM 748 CG2 ILE B 25 45.929 18.426 9.393 1.00 0.00 C
750
+ ATOM 749 CD1 ILE B 25 43.294 19.363 10.744 1.00 0.00 C
751
+ ATOM 750 N VAL B 26 48.672 16.978 10.587 1.00 0.00 N
752
+ ATOM 751 CA VAL B 26 50.036 17.027 10.074 1.00 0.00 C
753
+ ATOM 752 C VAL B 26 50.105 17.972 8.877 1.00 0.00 C
754
+ ATOM 753 CB VAL B 26 50.544 15.623 9.674 1.00 0.00 C
755
+ ATOM 754 O VAL B 26 49.298 17.870 7.950 1.00 0.00 O
756
+ ATOM 755 CG1 VAL B 26 51.935 15.709 9.049 1.00 0.00 C
757
+ ATOM 756 CG2 VAL B 26 50.557 14.696 10.888 1.00 0.00 C
758
+ ATOM 757 N LYS B 27 51.032 18.884 8.901 1.00 0.00 N
759
+ ATOM 758 CA LYS B 27 51.221 19.851 7.823 1.00 0.00 C
760
+ ATOM 759 C LYS B 27 51.471 19.147 6.492 1.00 0.00 C
761
+ ATOM 760 CB LYS B 27 52.382 20.792 8.144 1.00 0.00 C
762
+ ATOM 761 O LYS B 27 52.159 18.125 6.443 1.00 0.00 O
763
+ ATOM 762 CG LYS B 27 52.549 21.931 7.148 1.00 0.00 C
764
+ ATOM 763 CD LYS B 27 53.696 22.853 7.539 1.00 0.00 C
765
+ ATOM 764 CE LYS B 27 53.889 23.970 6.523 1.00 0.00 C
766
+ ATOM 765 NZ LYS B 27 55.017 24.873 6.900 1.00 0.00 N
767
+ ATOM 766 N ASP B 28 50.896 19.639 5.354 1.00 0.00 N
768
+ ATOM 767 CA ASP B 28 51.070 19.178 3.980 1.00 0.00 C
769
+ ATOM 768 C ASP B 28 50.569 17.745 3.813 1.00 0.00 C
770
+ ATOM 769 CB ASP B 28 52.539 19.274 3.563 1.00 0.00 C
771
+ ATOM 770 O ASP B 28 50.882 17.084 2.821 1.00 0.00 O
772
+ ATOM 771 CG ASP B 28 53.049 20.703 3.512 1.00 0.00 C
773
+ ATOM 772 OD1 ASP B 28 52.302 21.602 3.067 1.00 0.00 O
774
+ ATOM 773 OD2 ASP B 28 54.210 20.933 3.916 1.00 0.00 O
775
+ ATOM 774 N SER B 29 49.842 17.186 4.777 1.00 0.00 N
776
+ ATOM 775 CA SER B 29 49.242 15.862 4.659 1.00 0.00 C
777
+ ATOM 776 C SER B 29 47.940 15.913 3.865 1.00 0.00 C
778
+ ATOM 777 CB SER B 29 48.981 15.266 6.043 1.00 0.00 C
779
+ ATOM 778 O SER B 29 47.429 16.996 3.570 1.00 0.00 O
780
+ ATOM 779 OG SER B 29 47.937 15.963 6.702 1.00 0.00 O
781
+ ATOM 780 N SER B 30 47.373 14.727 3.485 1.00 0.00 N
782
+ ATOM 781 CA SER B 30 46.070 14.656 2.833 1.00 0.00 C
783
+ ATOM 782 C SER B 30 44.986 15.302 3.690 1.00 0.00 C
784
+ ATOM 783 CB SER B 30 45.697 13.203 2.535 1.00 0.00 C
785
+ ATOM 784 O SER B 30 44.102 15.988 3.171 1.00 0.00 O
786
+ ATOM 785 OG SER B 30 44.508 13.137 1.765 1.00 0.00 O
787
+ ATOM 786 N ALA B 31 45.052 15.053 4.987 1.00 0.00 N
788
+ ATOM 787 CA ALA B 31 44.091 15.654 5.908 1.00 0.00 C
789
+ ATOM 788 C ALA B 31 44.137 17.178 5.831 1.00 0.00 C
790
+ ATOM 789 CB ALA B 31 44.360 15.188 7.336 1.00 0.00 C
791
+ ATOM 790 O ALA B 31 43.096 17.835 5.766 1.00 0.00 O
792
+ ATOM 791 N ALA B 32 45.349 17.744 5.873 1.00 0.00 N
793
+ ATOM 792 CA ALA B 32 45.537 19.190 5.791 1.00 0.00 C
794
+ ATOM 793 C ALA B 32 45.040 19.733 4.455 1.00 0.00 C
795
+ ATOM 794 CB ALA B 32 47.007 19.548 5.995 1.00 0.00 C
796
+ ATOM 795 O ALA B 32 44.318 20.732 4.412 1.00 0.00 O
797
+ ATOM 796 N ARG B 33 45.348 19.050 3.309 1.00 0.00 N
798
+ ATOM 797 CA ARG B 33 45.012 19.495 1.960 1.00 0.00 C
799
+ ATOM 798 C ARG B 33 43.506 19.439 1.725 1.00 0.00 C
800
+ ATOM 799 CB ARG B 33 45.738 18.644 0.916 1.00 0.00 C
801
+ ATOM 800 O ARG B 33 42.965 20.227 0.946 1.00 0.00 O
802
+ ATOM 801 CG ARG B 33 47.231 18.918 0.828 1.00 0.00 C
803
+ ATOM 802 CD ARG B 33 47.846 18.292 -0.416 1.00 0.00 C
804
+ ATOM 803 NE ARG B 33 47.718 16.837 -0.407 1.00 0.00 N
805
+ ATOM 804 NH1 ARG B 33 49.740 16.460 0.645 1.00 0.00 N
806
+ ATOM 805 NH2 ARG B 33 48.405 14.694 0.053 1.00 0.00 N
807
+ ATOM 806 CZ ARG B 33 48.621 16.001 0.098 1.00 0.00 C
808
+ ATOM 807 N ASN B 34 42.820 18.528 2.396 1.00 0.00 N
809
+ ATOM 808 CA ASN B 34 41.399 18.313 2.142 1.00 0.00 C
810
+ ATOM 809 C ASN B 34 40.533 18.982 3.206 1.00 0.00 C
811
+ ATOM 810 CB ASN B 34 41.088 16.816 2.069 1.00 0.00 C
812
+ ATOM 811 O ASN B 34 39.317 18.779 3.239 1.00 0.00 O
813
+ ATOM 812 CG ASN B 34 41.519 16.194 0.755 1.00 0.00 C
814
+ ATOM 813 ND2 ASN B 34 42.640 15.482 0.776 1.00 0.00 N
815
+ ATOM 814 OD1 ASN B 34 40.852 16.353 -0.271 1.00 0.00 O
816
+ ATOM 815 N GLY B 35 41.123 19.733 4.160 1.00 0.00 N
817
+ ATOM 816 CA GLY B 35 40.405 20.636 5.045 1.00 0.00 C
818
+ ATOM 817 C GLY B 35 39.921 19.965 6.317 1.00 0.00 C
819
+ ATOM 818 O GLY B 35 38.914 20.376 6.897 1.00 0.00 O
820
+ ATOM 819 N LEU B 36 40.532 18.897 6.739 1.00 0.00 N
821
+ ATOM 820 CA LEU B 36 40.207 18.326 8.042 1.00 0.00 C
822
+ ATOM 821 C LEU B 36 40.516 19.315 9.161 1.00 0.00 C
823
+ ATOM 822 CB LEU B 36 40.982 17.024 8.265 1.00 0.00 C
824
+ ATOM 823 O LEU B 36 41.509 20.042 9.095 1.00 0.00 O
825
+ ATOM 824 CG LEU B 36 40.510 16.145 9.423 1.00 0.00 C
826
+ ATOM 825 CD1 LEU B 36 39.123 15.580 9.129 1.00 0.00 C
827
+ ATOM 826 CD2 LEU B 36 41.505 15.020 9.682 1.00 0.00 C
828
+ ATOM 827 N LEU B 37 39.730 19.432 10.163 1.00 0.00 N
829
+ ATOM 828 CA LEU B 37 39.846 20.441 11.210 1.00 0.00 C
830
+ ATOM 829 C LEU B 37 40.085 19.790 12.568 1.00 0.00 C
831
+ ATOM 830 CB LEU B 37 38.586 21.309 11.261 1.00 0.00 C
832
+ ATOM 831 O LEU B 37 39.594 18.690 12.829 1.00 0.00 O
833
+ ATOM 832 CG LEU B 37 38.275 22.126 10.007 1.00 0.00 C
834
+ ATOM 833 CD1 LEU B 37 36.928 22.828 10.153 1.00 0.00 C
835
+ ATOM 834 CD2 LEU B 37 39.384 23.137 9.737 1.00 0.00 C
836
+ ATOM 835 N THR B 38 40.792 20.443 13.427 1.00 0.00 N
837
+ ATOM 836 CA THR B 38 40.995 19.983 14.796 1.00 0.00 C
838
+ ATOM 837 C THR B 38 39.770 20.284 15.656 1.00 0.00 C
839
+ ATOM 838 CB THR B 38 42.240 20.635 15.426 1.00 0.00 C
840
+ ATOM 839 O THR B 38 38.883 21.031 15.240 1.00 0.00 O
841
+ ATOM 840 CG2 THR B 38 43.512 20.206 14.701 1.00 0.00 C
842
+ ATOM 841 OG1 THR B 38 42.117 22.061 15.347 1.00 0.00 O
843
+ ATOM 842 N GLU B 39 39.690 19.604 16.885 1.00 0.00 N
844
+ ATOM 843 CA GLU B 39 38.681 19.776 17.926 1.00 0.00 C
845
+ ATOM 844 C GLU B 39 37.320 19.260 17.466 1.00 0.00 C
846
+ ATOM 845 CB GLU B 39 38.575 21.248 18.334 1.00 0.00 C
847
+ ATOM 846 O GLU B 39 36.288 19.633 18.026 1.00 0.00 O
848
+ ATOM 847 CG GLU B 39 39.844 21.803 18.967 1.00 0.00 C
849
+ ATOM 848 CD GLU B 39 40.295 21.024 20.191 1.00 0.00 C
850
+ ATOM 849 OE1 GLU B 39 39.485 20.846 21.130 1.00 0.00 O
851
+ ATOM 850 OE2 GLU B 39 41.467 20.588 20.214 1.00 0.00 O
852
+ ATOM 851 N HIS B 40 37.387 18.479 16.438 1.00 0.00 N
853
+ ATOM 852 CA HIS B 40 36.181 17.789 15.995 1.00 0.00 C
854
+ ATOM 853 C HIS B 40 36.260 16.295 16.288 1.00 0.00 C
855
+ ATOM 854 CB HIS B 40 35.952 18.019 14.499 1.00 0.00 C
856
+ ATOM 855 O HIS B 40 37.346 15.711 16.273 1.00 0.00 O
857
+ ATOM 856 CG HIS B 40 35.539 19.418 14.163 1.00 0.00 C
858
+ ATOM 857 CD2 HIS B 40 34.337 19.928 13.807 1.00 0.00 C
859
+ ATOM 858 ND1 HIS B 40 36.422 20.475 14.170 1.00 0.00 N
860
+ ATOM 859 CE1 HIS B 40 35.777 21.580 13.833 1.00 0.00 C
861
+ ATOM 860 NE2 HIS B 40 34.511 21.275 13.608 1.00 0.00 N
862
+ ATOM 861 N ASN B 41 35.117 15.719 16.645 1.00 0.00 N
863
+ ATOM 862 CA ASN B 41 35.019 14.286 16.900 1.00 0.00 C
864
+ ATOM 863 C ASN B 41 34.863 13.495 15.604 1.00 0.00 C
865
+ ATOM 864 CB ASN B 41 33.855 13.988 17.847 1.00 0.00 C
866
+ ATOM 865 O ASN B 41 34.137 13.912 14.700 1.00 0.00 O
867
+ ATOM 866 CG ASN B 41 34.075 14.550 19.237 1.00 0.00 C
868
+ ATOM 867 ND2 ASN B 41 33.021 15.099 19.829 1.00 0.00 N
869
+ ATOM 868 OD1 ASN B 41 35.184 14.491 19.775 1.00 0.00 O
870
+ ATOM 869 N ILE B 42 35.520 12.362 15.515 1.00 0.00 N
871
+ ATOM 870 CA ILE B 42 35.343 11.447 14.393 1.00 0.00 C
872
+ ATOM 871 C ILE B 42 34.054 10.650 14.575 1.00 0.00 C
873
+ ATOM 872 CB ILE B 42 36.548 10.490 14.250 1.00 0.00 C
874
+ ATOM 873 O ILE B 42 33.886 9.947 15.575 1.00 0.00 O
875
+ ATOM 874 CG1 ILE B 42 37.857 11.286 14.181 1.00 0.00 C
876
+ ATOM 875 CG2 ILE B 42 36.385 9.598 13.016 1.00 0.00 C
877
+ ATOM 876 CD1 ILE B 42 39.109 10.426 14.270 1.00 0.00 C
878
+ ATOM 877 N CYS B 43 33.111 10.688 13.656 1.00 0.00 N
879
+ ATOM 878 CA CYS B 43 31.818 10.022 13.769 1.00 0.00 C
880
+ ATOM 879 C CYS B 43 31.774 8.766 12.907 1.00 0.00 C
881
+ ATOM 880 CB CYS B 43 30.691 10.970 13.362 1.00 0.00 C
882
+ ATOM 881 O CYS B 43 31.166 7.766 13.293 1.00 0.00 O
883
+ ATOM 882 SG CYS B 43 30.544 12.425 14.423 1.00 0.00 S
884
+ ATOM 883 N GLU B 44 32.376 8.944 11.753 1.00 0.00 N
885
+ ATOM 884 CA GLU B 44 32.370 7.824 10.816 1.00 0.00 C
886
+ ATOM 885 C GLU B 44 33.700 7.714 10.078 1.00 0.00 C
887
+ ATOM 886 CB GLU B 44 31.222 7.970 9.813 1.00 0.00 C
888
+ ATOM 887 O GLU B 44 34.343 8.727 9.791 1.00 0.00 O
889
+ ATOM 888 CG GLU B 44 29.839 7.859 10.440 1.00 0.00 C
890
+ ATOM 889 CD GLU B 44 28.710 8.032 9.437 1.00 0.00 C
891
+ ATOM 890 OE1 GLU B 44 28.993 8.235 8.233 1.00 0.00 O
892
+ ATOM 891 OE2 GLU B 44 27.533 7.965 9.856 1.00 0.00 O
893
+ ATOM 892 N ILE B 45 33.974 6.411 9.783 1.00 0.00 N
894
+ ATOM 893 CA ILE B 45 35.089 6.090 8.899 1.00 0.00 C
895
+ ATOM 894 C ILE B 45 34.622 5.129 7.807 1.00 0.00 C
896
+ ATOM 895 CB ILE B 45 36.273 5.479 9.680 1.00 0.00 C
897
+ ATOM 896 O ILE B 45 34.207 4.006 8.098 1.00 0.00 O
898
+ ATOM 897 CG1 ILE B 45 36.785 6.468 10.734 1.00 0.00 C
899
+ ATOM 898 CG2 ILE B 45 37.396 5.067 8.724 1.00 0.00 C
900
+ ATOM 899 CD1 ILE B 45 37.751 5.857 11.739 1.00 0.00 C
901
+ ATOM 900 N ASN B 46 34.630 5.633 6.532 1.00 0.00 N
902
+ ATOM 901 CA ASN B 46 34.161 4.859 5.387 1.00 0.00 C
903
+ ATOM 902 C ASN B 46 32.758 4.306 5.622 1.00 0.00 C
904
+ ATOM 903 CB ASN B 46 35.134 3.721 5.073 1.00 0.00 C
905
+ ATOM 904 O ASN B 46 32.500 3.128 5.367 1.00 0.00 O
906
+ ATOM 905 CG ASN B 46 36.462 4.219 4.538 1.00 0.00 C
907
+ ATOM 906 ND2 ASN B 46 37.506 3.414 4.696 1.00 0.00 N
908
+ ATOM 907 OD1 ASN B 46 36.551 5.321 3.988 1.00 0.00 O
909
+ ATOM 908 N GLY B 47 31.926 5.113 6.228 1.00 0.00 N
910
+ ATOM 909 CA GLY B 47 30.525 4.769 6.413 1.00 0.00 C
911
+ ATOM 910 C GLY B 47 30.265 4.000 7.695 1.00 0.00 C
912
+ ATOM 911 O GLY B 47 29.115 3.702 8.024 1.00 0.00 O
913
+ ATOM 912 N GLN B 48 31.296 3.535 8.326 1.00 0.00 N
914
+ ATOM 913 CA GLN B 48 31.148 2.825 9.593 1.00 0.00 C
915
+ ATOM 914 C GLN B 48 31.075 3.799 10.765 1.00 0.00 C
916
+ ATOM 915 CB GLN B 48 32.305 1.845 9.796 1.00 0.00 C
917
+ ATOM 916 O GLN B 48 31.962 4.637 10.940 1.00 0.00 O
918
+ ATOM 917 CG GLN B 48 32.144 0.948 11.017 1.00 0.00 C
919
+ ATOM 918 CD GLN B 48 33.224 -0.113 11.111 1.00 0.00 C
920
+ ATOM 919 NE2 GLN B 48 33.252 -0.832 12.229 1.00 0.00 N
921
+ ATOM 920 OE1 GLN B 48 34.026 -0.286 10.188 1.00 0.00 O
922
+ ATOM 921 N ASN B 49 30.086 3.702 11.561 1.00 0.00 N
923
+ ATOM 922 CA ASN B 49 29.989 4.476 12.794 1.00 0.00 C
924
+ ATOM 923 C ASN B 49 31.094 4.106 13.779 1.00 0.00 C
925
+ ATOM 924 CB ASN B 49 28.616 4.284 13.440 1.00 0.00 C
926
+ ATOM 925 O ASN B 49 31.289 2.928 14.085 1.00 0.00 O
927
+ ATOM 926 CG ASN B 49 28.381 5.228 14.604 1.00 0.00 C
928
+ ATOM 927 ND2 ASN B 49 27.141 5.677 14.763 1.00 0.00 N
929
+ ATOM 928 OD1 ASN B 49 29.306 5.550 15.354 1.00 0.00 O
930
+ ATOM 929 N VAL B 50 31.787 5.182 14.324 1.00 0.00 N
931
+ ATOM 930 CA VAL B 50 32.877 4.876 15.246 1.00 0.00 C
932
+ ATOM 931 C VAL B 50 32.676 5.638 16.554 1.00 0.00 C
933
+ ATOM 932 CB VAL B 50 34.252 5.224 14.633 1.00 0.00 C
934
+ ATOM 933 O VAL B 50 33.589 5.717 17.379 1.00 0.00 O
935
+ ATOM 934 CG1 VAL B 50 34.516 4.380 13.387 1.00 0.00 C
936
+ ATOM 935 CG2 VAL B 50 34.326 6.713 14.300 1.00 0.00 C
937
+ ATOM 936 N ILE B 51 31.499 6.187 16.686 1.00 0.00 N
938
+ ATOM 937 CA ILE B 51 31.168 6.873 17.931 1.00 0.00 C
939
+ ATOM 938 C ILE B 51 31.178 5.876 19.087 1.00 0.00 C
940
+ ATOM 939 CB ILE B 51 29.796 7.577 17.841 1.00 0.00 C
941
+ ATOM 940 O ILE B 51 30.586 4.799 18.992 1.00 0.00 O
942
+ ATOM 941 CG1 ILE B 51 29.818 8.655 16.751 1.00 0.00 C
943
+ ATOM 942 CG2 ILE B 51 29.406 8.175 19.196 1.00 0.00 C
944
+ ATOM 943 CD1 ILE B 51 28.450 9.245 16.437 1.00 0.00 C
945
+ ATOM 944 N GLY B 52 31.869 6.216 20.160 1.00 0.00 N
946
+ ATOM 945 CA GLY B 52 31.914 5.381 21.349 1.00 0.00 C
947
+ ATOM 946 C GLY B 52 33.016 4.340 21.306 1.00 0.00 C
948
+ ATOM 947 O GLY B 52 33.267 3.652 22.298 1.00 0.00 O
949
+ ATOM 948 N LEU B 53 33.581 4.141 20.122 1.00 0.00 N
950
+ ATOM 949 CA LEU B 53 34.682 3.189 20.022 1.00 0.00 C
951
+ ATOM 950 C LEU B 53 35.922 3.713 20.739 1.00 0.00 C
952
+ ATOM 951 CB LEU B 53 35.010 2.900 18.554 1.00 0.00 C
953
+ ATOM 952 O LEU B 53 36.112 4.926 20.852 1.00 0.00 O
954
+ ATOM 953 CG LEU B 53 33.935 2.166 17.751 1.00 0.00 C
955
+ ATOM 954 CD1 LEU B 53 34.451 1.836 16.354 1.00 0.00 C
956
+ ATOM 955 CD2 LEU B 53 33.497 0.899 18.478 1.00 0.00 C
957
+ ATOM 956 N LYS B 54 36.764 2.791 21.267 1.00 0.00 N
958
+ ATOM 957 CA LYS B 54 38.058 3.157 21.835 1.00 0.00 C
959
+ ATOM 958 C LYS B 54 39.035 3.585 20.745 1.00 0.00 C
960
+ ATOM 959 CB LYS B 54 38.643 1.991 22.634 1.00 0.00 C
961
+ ATOM 960 O LYS B 54 38.910 3.169 19.591 1.00 0.00 O
962
+ ATOM 961 CG LYS B 54 37.818 1.599 23.851 1.00 0.00 C
963
+ ATOM 962 CD LYS B 54 38.437 0.419 24.590 1.00 0.00 C
964
+ ATOM 963 CE LYS B 54 37.591 0.001 25.786 1.00 0.00 C
965
+ ATOM 964 NZ LYS B 54 38.180 -1.173 26.497 1.00 0.00 N
966
+ ATOM 965 N ASP B 55 40.005 4.356 21.161 1.00 0.00 N
967
+ ATOM 966 CA ASP B 55 41.004 4.839 20.212 1.00 0.00 C
968
+ ATOM 967 C ASP B 55 41.658 3.677 19.465 1.00 0.00 C
969
+ ATOM 968 CB ASP B 55 42.070 5.669 20.930 1.00 0.00 C
970
+ ATOM 969 O ASP B 55 41.908 3.769 18.261 1.00 0.00 O
971
+ ATOM 970 CG ASP B 55 41.602 7.075 21.261 1.00 0.00 C
972
+ ATOM 971 OD1 ASP B 55 40.435 7.415 20.968 1.00 0.00 O
973
+ ATOM 972 OD2 ASP B 55 42.410 7.852 21.815 1.00 0.00 O
974
+ ATOM 973 N SER B 56 41.856 2.637 20.198 1.00 0.00 N
975
+ ATOM 974 CA SER B 56 42.507 1.497 19.559 1.00 0.00 C
976
+ ATOM 975 C SER B 56 41.633 0.909 18.457 1.00 0.00 C
977
+ ATOM 976 CB SER B 56 42.834 0.419 20.592 1.00 0.00 C
978
+ ATOM 977 O SER B 56 42.141 0.472 17.422 1.00 0.00 O
979
+ ATOM 978 OG SER B 56 41.657 -0.025 21.246 1.00 0.00 O
980
+ ATOM 979 N GLN B 57 40.349 0.857 18.714 1.00 0.00 N
981
+ ATOM 980 CA GLN B 57 39.403 0.353 17.724 1.00 0.00 C
982
+ ATOM 981 C GLN B 57 39.337 1.271 16.507 1.00 0.00 C
983
+ ATOM 982 CB GLN B 57 38.012 0.199 18.341 1.00 0.00 C
984
+ ATOM 983 O GLN B 57 39.297 0.799 15.368 1.00 0.00 O
985
+ ATOM 984 CG GLN B 57 37.935 -0.865 19.427 1.00 0.00 C
986
+ ATOM 985 CD GLN B 57 36.579 -0.912 20.107 1.00 0.00 C
987
+ ATOM 986 NE2 GLN B 57 35.955 -2.085 20.107 1.00 0.00 N
988
+ ATOM 987 OE1 GLN B 57 36.097 0.098 20.631 1.00 0.00 O
989
+ ATOM 988 N ILE B 58 39.300 2.561 16.721 1.00 0.00 N
990
+ ATOM 989 CA ILE B 58 39.284 3.540 15.640 1.00 0.00 C
991
+ ATOM 990 C ILE B 58 40.560 3.412 14.808 1.00 0.00 C
992
+ ATOM 991 CB ILE B 58 39.141 4.979 16.183 1.00 0.00 C
993
+ ATOM 992 O ILE B 58 40.507 3.401 13.577 1.00 0.00 O
994
+ ATOM 993 CG1 ILE B 58 37.779 5.159 16.864 1.00 0.00 C
995
+ ATOM 994 CG2 ILE B 58 39.331 6.002 15.060 1.00 0.00 C
996
+ ATOM 995 CD1 ILE B 58 37.611 6.499 17.568 1.00 0.00 C
997
+ ATOM 996 N ALA B 59 41.669 3.297 15.474 1.00 0.00 N
998
+ ATOM 997 CA ALA B 59 42.963 3.147 14.813 1.00 0.00 C
999
+ ATOM 998 C ALA B 59 42.993 1.893 13.943 1.00 0.00 C
1000
+ ATOM 999 CB ALA B 59 44.087 3.101 15.845 1.00 0.00 C
1001
+ ATOM 1000 O ALA B 59 43.552 1.906 12.844 1.00 0.00 O
1002
+ ATOM 1001 N ASP B 60 42.397 0.810 14.449 1.00 0.00 N
1003
+ ATOM 1002 CA ASP B 60 42.349 -0.437 13.693 1.00 0.00 C
1004
+ ATOM 1003 C ASP B 60 41.529 -0.273 12.415 1.00 0.00 C
1005
+ ATOM 1004 CB ASP B 60 41.766 -1.562 14.550 1.00 0.00 C
1006
+ ATOM 1005 O ASP B 60 41.918 -0.767 11.354 1.00 0.00 O
1007
+ ATOM 1006 CG ASP B 60 42.739 -2.075 15.598 1.00 0.00 C
1008
+ ATOM 1007 OD1 ASP B 60 43.945 -1.756 15.517 1.00 0.00 O
1009
+ ATOM 1008 OD2 ASP B 60 42.296 -2.806 16.510 1.00 0.00 O
1010
+ ATOM 1009 N ILE B 61 40.412 0.408 12.524 1.00 0.00 N
1011
+ ATOM 1010 CA ILE B 61 39.560 0.659 11.368 1.00 0.00 C
1012
+ ATOM 1011 C ILE B 61 40.320 1.491 10.337 1.00 0.00 C
1013
+ ATOM 1012 CB ILE B 61 38.253 1.376 11.776 1.00 0.00 C
1014
+ ATOM 1013 O ILE B 61 40.278 1.196 9.140 1.00 0.00 O
1015
+ ATOM 1014 CG1 ILE B 61 37.349 0.426 12.572 1.00 0.00 C
1016
+ ATOM 1015 CG2 ILE B 61 37.525 1.916 10.541 1.00 0.00 C
1017
+ ATOM 1016 CD1 ILE B 61 36.173 1.115 13.251 1.00 0.00 C
1018
+ ATOM 1017 N LEU B 62 41.043 2.512 10.776 1.00 0.00 N
1019
+ ATOM 1018 CA LEU B 62 41.820 3.371 9.889 1.00 0.00 C
1020
+ ATOM 1019 C LEU B 62 42.949 2.590 9.225 1.00 0.00 C
1021
+ ATOM 1020 CB LEU B 62 42.392 4.561 10.661 1.00 0.00 C
1022
+ ATOM 1021 O LEU B 62 43.199 2.747 8.028 1.00 0.00 O
1023
+ ATOM 1022 CG LEU B 62 41.408 5.676 11.017 1.00 0.00 C
1024
+ ATOM 1023 CD1 LEU B 62 42.021 6.616 12.050 1.00 0.00 C
1025
+ ATOM 1024 CD2 LEU B 62 40.995 6.445 9.766 1.00 0.00 C
1026
+ ATOM 1025 N SER B 63 43.589 1.705 9.984 1.00 0.00 N
1027
+ ATOM 1026 CA SER B 63 44.736 0.955 9.483 1.00 0.00 C
1028
+ ATOM 1027 C SER B 63 44.306 -0.095 8.464 1.00 0.00 C
1029
+ ATOM 1028 CB SER B 63 45.483 0.283 10.636 1.00 0.00 C
1030
+ ATOM 1029 O SER B 63 45.038 -0.381 7.513 1.00 0.00 O
1031
+ ATOM 1030 OG SER B 63 44.667 -0.690 11.265 1.00 0.00 O
1032
+ ATOM 1031 N THR B 64 43.126 -0.625 8.644 1.00 0.00 N
1033
+ ATOM 1032 CA THR B 64 42.654 -1.691 7.767 1.00 0.00 C
1034
+ ATOM 1033 C THR B 64 41.889 -1.115 6.579 1.00 0.00 C
1035
+ ATOM 1034 CB THR B 64 41.758 -2.684 8.527 1.00 0.00 C
1036
+ ATOM 1035 O THR B 64 41.471 -1.855 5.686 1.00 0.00 O
1037
+ ATOM 1036 CG2 THR B 64 42.549 -3.437 9.592 1.00 0.00 C
1038
+ ATOM 1037 OG1 THR B 64 40.689 -1.968 9.158 1.00 0.00 O
1039
+ ATOM 1038 N SER B 65 41.645 0.186 6.645 1.00 0.00 N
1040
+ ATOM 1039 CA SER B 65 40.975 0.852 5.532 1.00 0.00 C
1041
+ ATOM 1040 C SER B 65 41.870 0.905 4.300 1.00 0.00 C
1042
+ ATOM 1041 CB SER B 65 40.557 2.269 5.929 1.00 0.00 C
1043
+ ATOM 1042 O SER B 65 43.090 0.751 4.404 1.00 0.00 O
1044
+ ATOM 1043 OG SER B 65 41.692 3.069 6.211 1.00 0.00 O
1045
+ ATOM 1044 N GLY B 66 41.216 0.834 3.084 1.00 0.00 N
1046
+ ATOM 1045 CA GLY B 66 41.937 0.951 1.826 1.00 0.00 C
1047
+ ATOM 1046 C GLY B 66 42.670 2.271 1.680 1.00 0.00 C
1048
+ ATOM 1047 O GLY B 66 42.836 3.007 2.656 1.00 0.00 O
1049
+ ATOM 1048 N THR B 67 43.156 2.559 0.512 1.00 0.00 N
1050
+ ATOM 1049 CA THR B 67 43.939 3.761 0.254 1.00 0.00 C
1051
+ ATOM 1050 C THR B 67 43.077 5.011 0.403 1.00 0.00 C
1052
+ ATOM 1051 CB THR B 67 44.563 3.731 -1.154 1.00 0.00 C
1053
+ ATOM 1052 O THR B 67 43.584 6.085 0.735 1.00 0.00 O
1054
+ ATOM 1053 CG2 THR B 67 45.681 2.696 -1.238 1.00 0.00 C
1055
+ ATOM 1054 OG1 THR B 67 43.550 3.403 -2.112 1.00 0.00 O
1056
+ ATOM 1055 N VAL B 68 41.869 4.804 0.191 1.00 0.00 N
1057
+ ATOM 1056 CA VAL B 68 40.940 5.926 0.291 1.00 0.00 C
1058
+ ATOM 1057 C VAL B 68 40.192 5.862 1.620 1.00 0.00 C
1059
+ ATOM 1058 CB VAL B 68 39.939 5.940 -0.886 1.00 0.00 C
1060
+ ATOM 1059 O VAL B 68 39.592 4.836 1.953 1.00 0.00 O
1061
+ ATOM 1060 CG1 VAL B 68 38.975 7.118 -0.760 1.00 0.00 C
1062
+ ATOM 1061 CG2 VAL B 68 40.683 5.993 -2.218 1.00 0.00 C
1063
+ ATOM 1062 N VAL B 69 40.266 6.905 2.386 1.00 0.00 N
1064
+ ATOM 1063 CA VAL B 69 39.585 6.988 3.673 1.00 0.00 C
1065
+ ATOM 1064 C VAL B 69 38.610 8.163 3.667 1.00 0.00 C
1066
+ ATOM 1065 CB VAL B 69 40.589 7.135 4.839 1.00 0.00 C
1067
+ ATOM 1066 O VAL B 69 38.994 9.295 3.358 1.00 0.00 O
1068
+ ATOM 1067 CG1 VAL B 69 39.854 7.319 6.164 1.00 0.00 C
1069
+ ATOM 1068 CG2 VAL B 69 41.513 5.920 4.902 1.00 0.00 C
1070
+ ATOM 1069 N THR B 70 37.404 7.933 3.902 1.00 0.00 N
1071
+ ATOM 1070 CA THR B 70 36.403 8.979 4.084 1.00 0.00 C
1072
+ ATOM 1071 C THR B 70 36.005 9.097 5.553 1.00 0.00 C
1073
+ ATOM 1072 CB THR B 70 35.150 8.708 3.231 1.00 0.00 C
1074
+ ATOM 1073 O THR B 70 35.546 8.125 6.157 1.00 0.00 O
1075
+ ATOM 1074 CG2 THR B 70 34.121 9.821 3.396 1.00 0.00 C
1076
+ ATOM 1075 OG1 THR B 70 35.528 8.624 1.851 1.00 0.00 O
1077
+ ATOM 1076 N ILE B 71 36.188 10.260 6.120 1.00 0.00 N
1078
+ ATOM 1077 CA ILE B 71 35.866 10.486 7.525 1.00 0.00 C
1079
+ ATOM 1078 C ILE B 71 34.738 11.508 7.638 1.00 0.00 C
1080
+ ATOM 1079 CB ILE B 71 37.102 10.960 8.319 1.00 0.00 C
1081
+ ATOM 1080 O ILE B 71 34.718 12.503 6.909 1.00 0.00 O
1082
+ ATOM 1081 CG1 ILE B 71 38.192 9.882 8.307 1.00 0.00 C
1083
+ ATOM 1082 CG2 ILE B 71 36.713 11.329 9.755 1.00 0.00 C
1084
+ ATOM 1083 CD1 ILE B 71 39.368 10.180 9.227 1.00 0.00 C
1085
+ ATOM 1084 N THR B 72 33.833 11.283 8.478 1.00 0.00 N
1086
+ ATOM 1085 CA THR B 72 32.824 12.262 8.866 1.00 0.00 C
1087
+ ATOM 1086 C THR B 72 33.091 12.782 10.276 1.00 0.00 C
1088
+ ATOM 1087 CB THR B 72 31.408 11.662 8.797 1.00 0.00 C
1089
+ ATOM 1088 O THR B 72 33.280 11.997 11.207 1.00 0.00 O
1090
+ ATOM 1089 CG2 THR B 72 30.350 12.712 9.124 1.00 0.00 C
1091
+ ATOM 1090 OG1 THR B 72 31.173 11.160 7.476 1.00 0.00 O
1092
+ ATOM 1091 N ILE B 73 33.248 14.150 10.411 1.00 0.00 N
1093
+ ATOM 1092 CA ILE B 73 33.567 14.740 11.705 1.00 0.00 C
1094
+ ATOM 1093 C ILE B 73 32.441 15.676 12.138 1.00 0.00 C
1095
+ ATOM 1094 CB ILE B 73 34.910 15.503 11.663 1.00 0.00 C
1096
+ ATOM 1095 O ILE B 73 31.633 16.108 11.312 1.00 0.00 O
1097
+ ATOM 1096 CG1 ILE B 73 34.852 16.631 10.626 1.00 0.00 C
1098
+ ATOM 1097 CG2 ILE B 73 36.066 14.543 11.363 1.00 0.00 C
1099
+ ATOM 1098 CD1 ILE B 73 36.048 17.571 10.666 1.00 0.00 C
1100
+ ATOM 1099 N MET B 74 32.498 16.072 13.555 1.00 0.00 N
1101
+ ATOM 1100 CA MET B 74 31.541 17.024 14.111 1.00 0.00 C
1102
+ ATOM 1101 C MET B 74 32.207 17.922 15.147 1.00 0.00 C
1103
+ ATOM 1102 CB MET B 74 30.354 16.292 14.739 1.00 0.00 C
1104
+ ATOM 1103 O MET B 74 33.122 17.493 15.852 1.00 0.00 O
1105
+ ATOM 1104 CG MET B 74 29.198 17.205 15.114 1.00 0.00 C
1106
+ ATOM 1105 SD MET B 74 27.798 16.292 15.869 1.00 0.00 S
1107
+ ATOM 1106 CE MET B 74 27.175 15.403 14.416 1.00 0.00 C
1108
+ ATOM 1107 OXT MET B 74 31.343 18.872 15.053 1.00 0.00 O
1109
+ TER 1108 MET B 74
1110
+ END
1obx/1obx_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1qbs/1qbs_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1qbs/1qbs_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1sqc/1sqc_ligand.mol2 ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Fri Nov 18 12:07:45 2016
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1sqc_ligand
7
+ 48 47 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 102.5810 33.4600 19.2120 N.4 1 LDA 0.3971
14
+ 2 O1 102.8530 32.3760 18.7100 O.3 1 LDA -0.3407
15
+ 3 CM1 103.5840 34.4490 18.8610 C.3 1 LDA -0.0107
16
+ 4 CM2 101.4770 34.0640 18.4940 C.3 1 LDA -0.0107
17
+ 5 C1 102.3320 33.4440 20.6670 C.3 1 LDA 0.0002
18
+ 6 C2 103.0950 32.3180 21.3980 C.3 1 LDA -0.0114
19
+ 7 C3 103.4200 32.7780 22.8450 C.3 1 LDA -0.0482
20
+ 8 C4 102.2540 32.3080 23.6980 C.3 1 LDA -0.0529
21
+ 9 C5 102.2000 32.9780 25.0480 C.3 1 LDA -0.0531
22
+ 10 C6 100.9560 32.3570 25.7470 C.3 1 LDA -0.0531
23
+ 11 C7 101.4720 31.1700 26.5600 C.3 1 LDA -0.0531
24
+ 12 C8 100.3550 30.4510 27.3390 C.3 1 LDA -0.0531
25
+ 13 C9 100.2830 31.3410 28.5710 C.3 1 LDA -0.0531
26
+ 14 C10 100.5650 30.5440 29.8380 C.3 1 LDA -0.0533
27
+ 15 C11 99.1970 30.1920 30.3850 C.3 1 LDA -0.0559
28
+ 16 C12 99.0590 28.6820 30.4450 C.3 1 LDA -0.0653
29
+ 17 H1 102.8822 32.4645 17.7646 H 1 LDA 0.2695
30
+ 18 H2 103.3235 35.4142 19.3198 H 1 LDA 0.0788
31
+ 19 H3 103.6214 34.5612 17.7674 H 1 LDA 0.0788
32
+ 20 H4 104.5671 34.1212 19.2299 H 1 LDA 0.0788
33
+ 21 H5 101.2342 35.0370 18.9460 H 1 LDA 0.0788
34
+ 22 H6 100.5985 33.4044 18.5499 H 1 LDA 0.0788
35
+ 23 H7 101.7601 34.2093 17.4410 H 1 LDA 0.0788
36
+ 24 H8 101.2542 33.3042 20.8366 H 1 LDA 0.0825
37
+ 25 H9 102.6470 34.4106 21.0871 H 1 LDA 0.0825
38
+ 26 H10 104.0307 32.0997 20.8624 H 1 LDA 0.0317
39
+ 27 H11 102.4715 31.4124 21.4311 H 1 LDA 0.0317
40
+ 28 H12 103.5095 33.8735 22.8881 H 1 LDA 0.0267
41
+ 29 H13 104.3579 32.3195 23.1916 H 1 LDA 0.0267
42
+ 30 H14 102.3464 31.2224 23.8496 H 1 LDA 0.0265
43
+ 31 H15 101.3183 32.5251 23.1619 H 1 LDA 0.0265
44
+ 32 H16 102.0799 34.0657 24.9368 H 1 LDA 0.0265
45
+ 33 H17 103.1138 32.7668 25.6228 H 1 LDA 0.0265
46
+ 34 H18 100.2270 32.0171 24.9967 H 1 LDA 0.0265
47
+ 35 H19 100.4824 33.0961 26.4099 H 1 LDA 0.0265
48
+ 36 H20 102.2223 31.5345 27.2771 H 1 LDA 0.0265
49
+ 37 H21 101.9408 30.4503 25.8728 H 1 LDA 0.0265
50
+ 38 H22 100.6349 29.4188 27.5961 H 1 LDA 0.0265
51
+ 39 H23 99.4063 30.4458 26.7823 H 1 LDA 0.0265
52
+ 40 H24 99.2768 31.7803 28.6390 H 1 LDA 0.0265
53
+ 41 H25 101.0285 32.1445 28.4783 H 1 LDA 0.0265
54
+ 42 H26 101.1270 31.1525 30.5618 H 1 LDA 0.0265
55
+ 43 H27 101.1351 29.6328 29.6040 H 1 LDA 0.0265
56
+ 44 H28 98.4193 30.6069 29.7269 H 1 LDA 0.0263
57
+ 45 H29 99.0850 30.6124 31.3953 H 1 LDA 0.0263
58
+ 46 H30 98.0670 28.4200 30.8417 H 1 LDA 0.0230
59
+ 47 H31 99.8378 28.2684 31.1026 H 1 LDA 0.0230
60
+ 48 H32 99.1721 28.2630 29.4342 H 1 LDA 0.0230
61
+ @<TRIPOS>BOND
62
+ 1 1 2 1
63
+ 2 1 3 1
64
+ 3 1 4 1
65
+ 4 1 5 1
66
+ 5 5 6 1
67
+ 6 6 7 1
68
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69
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72
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73
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93
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94
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95
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96
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98
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99
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100
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101
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102
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103
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104
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105
+ 44 15 45 1
106
+ 45 16 46 1
107
+ 46 16 47 1
108
+ 47 16 48 1
109
+ @<TRIPOS>SUBSTRUCTURE
110
+ 1 LDA 1
111
+
1sqc/1sqc_ligand.sdf ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1sqc_ligand
2
+ -I-interpret-
3
+
4
+ 48 47 0 0 0 0 0 0 0 0999 V2000
5
+ 102.5810 33.4600 19.2120 N 0 3 0 0 0
6
+ 102.8530 32.3760 18.7100 O 0 0 0 0 0
7
+ 103.5840 34.4490 18.8610 C 0 0 0 0 0
8
+ 101.4770 34.0640 18.4940 C 0 0 0 0 0
9
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10
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11
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12
+ 102.2540 32.3080 23.6980 C 0 0 0 0 0
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
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24
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25
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26
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27
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28
+ 101.2659 33.2756 20.8194 H 0 0 0 0 0
29
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30
+ 104.0213 32.0990 20.8669 H 0 0 0 0 0
31
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32
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33
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34
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35
+ 101.3346 32.5569 23.1680 H 0 0 0 0 0
36
+ 102.1195 34.0616 24.9615 H 0 0 0 0 0
37
+ 103.1128 32.8136 25.6206 H 0 0 0 0 0
38
+ 100.2124 32.0392 25.0162 H 0 0 0 0 0
39
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40
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41
+ 101.9091 30.4534 25.8646 H 0 0 0 0 0
42
+ 100.5559 29.4009 27.5512 H 0 0 0 0 0
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
+ 99.0835 30.6104 31.3851 H 0 0 0 0 0
50
+ 99.1713 28.2681 29.4429 H 0 0 0 0 0
51
+ 99.8312 28.2735 31.0969 H 0 0 0 0 0
52
+ 98.0758 28.4236 30.8382 H 0 0 0 0 0
53
+ 1 2 1 0 0 0
54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
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74
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75
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76
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77
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79
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80
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82
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83
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85
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+ 16 46 1 0 0 0
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+ 16 47 1 0 0 0
99
+ 16 48 1 0 0 0
100
+ M END
101
+ $$$$
1sqc/1sqc_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1sqc/1sqc_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1v41/1v41_ligand.mol2 ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1v41_ligand
7
+ 16 17 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C4 53.2130 47.2580 27.1640 C.2 1 AZG 0.3148
14
+ 2 N3 54.3140 46.6660 27.6860 N.pl3 1 AZG -0.2068
15
+ 3 C2 55.4170 46.9960 27.0110 C.cat 1 AZG 0.2040
16
+ 4 N2 56.5870 46.5030 27.3780 N.pl3 1 AZG -0.3322
17
+ 5 N1 55.4500 47.8230 25.9230 N.am 1 AZG -0.2394
18
+ 6 C6 54.3400 48.4560 25.3500 C.2 1 AZG 0.3157
19
+ 7 O6 54.4920 49.1930 24.3490 O.2 1 AZG -0.3347
20
+ 8 C5 53.1260 48.1130 26.0580 C.2 1 AZG 0.3407
21
+ 9 N7 51.7870 48.5190 25.8340 N.pl3 1 AZG -0.0802
22
+ 10 N8 51.0800 47.9060 26.7860 N.2 1 AZG 0.0057
23
+ 11 N9 51.8950 47.1160 27.6310 N.2 1 AZG -0.0760
24
+ 12 H1 54.3014 46.0387 28.5029 H 1 AZG 0.2511
25
+ 13 H2 57.4389 46.7570 26.8578 H 1 AZG 0.1780
26
+ 14 H3 56.6469 45.8648 28.1842 H 1 AZG 0.1780
27
+ 15 H4 56.3411 47.9899 25.5011 H 1 AZG 0.1828
28
+ 16 H5 51.4363 49.1488 25.0983 H 1 AZG 0.2984
29
+ @<TRIPOS>BOND
30
+ 1 1 2 1
31
+ 2 1 8 2
32
+ 3 1 11 1
33
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34
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35
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36
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37
+ 8 6 7 2
38
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39
+ 10 8 9 1
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+ 11 9 10 1
41
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42
+ 13 2 12 1
43
+ 14 4 13 1
44
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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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87
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101
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106
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108
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109
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111
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113
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114
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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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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
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148
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149
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151
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152
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153
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154
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155
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156
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157
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158
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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180
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196
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2fts/2fts_ligand.sdf ADDED
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2fts/2fts_protein_processed_fix.pdb ADDED
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+ ATOM 4 CB GLU A 1 -18.197 -7.364 -6.220 1.00 0.00 C
6
+ ATOM 5 O GLU A 1 -16.351 -9.992 -5.769 1.00 0.00 O
7
+ ATOM 6 CG GLU A 1 -19.444 -6.526 -5.983 1.00 0.00 C
8
+ ATOM 7 CD GLU A 1 -19.175 -5.029 -6.011 1.00 0.00 C
9
+ ATOM 8 OE1 GLU A 1 -18.013 -4.625 -6.246 1.00 0.00 O
10
+ ATOM 9 OE2 GLU A 1 -20.134 -4.254 -5.796 1.00 0.00 O
11
+ ATOM 10 N ASP A 2 -17.117 -9.964 -7.972 1.00 0.00 N
12
+ ATOM 11 CA ASP A 2 -15.939 -10.628 -8.525 1.00 0.00 C
13
+ ATOM 12 C ASP A 2 -14.956 -9.612 -9.102 1.00 0.00 C
14
+ ATOM 13 CB ASP A 2 -16.346 -11.637 -9.601 1.00 0.00 C
15
+ ATOM 14 O ASP A 2 -15.227 -8.410 -9.102 1.00 0.00 O
16
+ ATOM 15 CG ASP A 2 -17.066 -10.995 -10.774 1.00 0.00 C
17
+ ATOM 16 OD1 ASP A 2 -16.939 -9.767 -10.969 1.00 0.00 O
18
+ ATOM 17 OD2 ASP A 2 -17.770 -11.722 -11.507 1.00 0.00 O
19
+ ATOM 18 N TRP A 3 -13.773 -10.040 -9.537 1.00 0.00 N
20
+ ATOM 19 CA TRP A 3 -12.708 -9.193 -10.064 1.00 0.00 C
21
+ ATOM 20 C TRP A 3 -13.206 -8.361 -11.242 1.00 0.00 C
22
+ ATOM 21 CB TRP A 3 -11.508 -10.041 -10.493 1.00 0.00 C
23
+ ATOM 22 O TRP A 3 -12.888 -7.176 -11.351 1.00 0.00 O
24
+ ATOM 23 CG TRP A 3 -10.480 -9.287 -11.282 1.00 0.00 C
25
+ ATOM 24 CD1 TRP A 3 -9.992 -9.607 -12.519 1.00 0.00 C
26
+ ATOM 25 CD2 TRP A 3 -9.809 -8.087 -10.885 1.00 0.00 C
27
+ ATOM 26 CE2 TRP A 3 -8.927 -7.735 -11.931 1.00 0.00 C
28
+ ATOM 27 CE3 TRP A 3 -9.869 -7.274 -9.745 1.00 0.00 C
29
+ ATOM 28 NE1 TRP A 3 -9.058 -8.678 -12.914 1.00 0.00 N
30
+ ATOM 29 CH2 TRP A 3 -8.189 -5.825 -10.743 1.00 0.00 C
31
+ ATOM 30 CZ2 TRP A 3 -8.111 -6.603 -11.869 1.00 0.00 C
32
+ ATOM 31 CZ3 TRP A 3 -9.055 -6.148 -9.686 1.00 0.00 C
33
+ ATOM 32 N LEU A 4 -13.933 -8.949 -12.054 1.00 0.00 N
34
+ ATOM 33 CA LEU A 4 -14.401 -8.249 -13.245 1.00 0.00 C
35
+ ATOM 34 C LEU A 4 -15.293 -7.072 -12.868 1.00 0.00 C
36
+ ATOM 35 CB LEU A 4 -15.162 -9.207 -14.166 1.00 0.00 C
37
+ ATOM 36 O LEU A 4 -15.168 -5.985 -13.437 1.00 0.00 O
38
+ ATOM 37 CG LEU A 4 -15.627 -8.634 -15.505 1.00 0.00 C
39
+ ATOM 38 CD1 LEU A 4 -14.425 -8.223 -16.351 1.00 0.00 C
40
+ ATOM 39 CD2 LEU A 4 -16.489 -9.647 -16.251 1.00 0.00 C
41
+ ATOM 40 N THR A 5 -16.201 -7.308 -11.977 1.00 0.00 N
42
+ ATOM 41 CA THR A 5 -17.070 -6.243 -11.492 1.00 0.00 C
43
+ ATOM 42 C THR A 5 -16.258 -5.155 -10.796 1.00 0.00 C
44
+ ATOM 43 CB THR A 5 -18.136 -6.789 -10.524 1.00 0.00 C
45
+ ATOM 44 O THR A 5 -16.507 -3.964 -10.991 1.00 0.00 O
46
+ ATOM 45 CG2 THR A 5 -19.016 -5.667 -9.983 1.00 0.00 C
47
+ ATOM 46 OG1 THR A 5 -18.960 -7.737 -11.215 1.00 0.00 O
48
+ ATOM 47 N PHE A 6 -15.277 -5.585 -9.979 1.00 0.00 N
49
+ ATOM 48 CA PHE A 6 -14.389 -4.634 -9.321 1.00 0.00 C
50
+ ATOM 49 C PHE A 6 -13.688 -3.750 -10.345 1.00 0.00 C
51
+ ATOM 50 CB PHE A 6 -13.353 -5.369 -8.464 1.00 0.00 C
52
+ ATOM 51 O PHE A 6 -13.603 -2.533 -10.168 1.00 0.00 O
53
+ ATOM 52 CG PHE A 6 -12.413 -4.452 -7.729 1.00 0.00 C
54
+ ATOM 53 CD1 PHE A 6 -12.683 -4.058 -6.424 1.00 0.00 C
55
+ ATOM 54 CD2 PHE A 6 -11.259 -3.983 -8.343 1.00 0.00 C
56
+ ATOM 55 CE1 PHE A 6 -11.814 -3.210 -5.741 1.00 0.00 C
57
+ ATOM 56 CE2 PHE A 6 -10.387 -3.136 -7.667 1.00 0.00 C
58
+ ATOM 57 CZ PHE A 6 -10.667 -2.749 -6.367 1.00 0.00 C
59
+ ATOM 58 N GLN A 7 -13.208 -4.372 -11.489 1.00 0.00 N
60
+ ATOM 59 CA GLN A 7 -12.516 -3.625 -12.533 1.00 0.00 C
61
+ ATOM 60 C GLN A 7 -13.423 -2.558 -13.139 1.00 0.00 C
62
+ ATOM 61 CB GLN A 7 -12.013 -4.569 -13.626 1.00 0.00 C
63
+ ATOM 62 O GLN A 7 -13.011 -1.408 -13.306 1.00 0.00 O
64
+ ATOM 63 CG GLN A 7 -10.836 -5.434 -13.199 1.00 0.00 C
65
+ ATOM 64 CD GLN A 7 -10.398 -6.406 -14.279 1.00 0.00 C
66
+ ATOM 65 NE2 GLN A 7 -10.670 -7.690 -14.067 1.00 0.00 N
67
+ ATOM 66 OE1 GLN A 7 -9.823 -6.007 -15.295 1.00 0.00 O
68
+ ATOM 67 N LYS A 8 -14.605 -2.978 -13.404 1.00 0.00 N
69
+ ATOM 68 CA LYS A 8 -15.541 -2.075 -14.067 1.00 0.00 C
70
+ ATOM 69 C LYS A 8 -15.892 -0.891 -13.169 1.00 0.00 C
71
+ ATOM 70 CB LYS A 8 -16.813 -2.823 -14.470 1.00 0.00 C
72
+ ATOM 71 O LYS A 8 -16.079 0.227 -13.653 1.00 0.00 O
73
+ ATOM 72 CG LYS A 8 -16.617 -3.805 -15.615 1.00 0.00 C
74
+ ATOM 73 CD LYS A 8 -17.915 -4.523 -15.963 1.00 0.00 C
75
+ ATOM 74 CE LYS A 8 -17.709 -5.542 -17.075 1.00 0.00 C
76
+ ATOM 75 NZ LYS A 8 -18.961 -6.305 -17.367 1.00 0.00 N
77
+ ATOM 76 N LYS A 9 -15.874 -1.097 -11.927 1.00 0.00 N
78
+ ATOM 77 CA LYS A 9 -16.352 -0.093 -10.981 1.00 0.00 C
79
+ ATOM 78 C LYS A 9 -15.217 0.824 -10.533 1.00 0.00 C
80
+ ATOM 79 CB LYS A 9 -16.995 -0.762 -9.766 1.00 0.00 C
81
+ ATOM 80 O LYS A 9 -15.461 1.930 -10.046 1.00 0.00 O
82
+ ATOM 81 CG LYS A 9 -18.385 -1.320 -10.031 1.00 0.00 C
83
+ ATOM 82 CD LYS A 9 -19.030 -1.846 -8.755 1.00 0.00 C
84
+ ATOM 83 CE LYS A 9 -20.469 -2.283 -8.992 1.00 0.00 C
85
+ ATOM 84 NZ LYS A 9 -21.098 -2.818 -7.748 1.00 0.00 N
86
+ ATOM 85 N HIS A 10 -13.928 0.412 -10.733 1.00 0.00 N
87
+ ATOM 86 CA HIS A 10 -12.917 1.184 -10.018 1.00 0.00 C
88
+ ATOM 87 C HIS A 10 -11.722 1.490 -10.915 1.00 0.00 C
89
+ ATOM 88 CB HIS A 10 -12.457 0.434 -8.767 1.00 0.00 C
90
+ ATOM 89 O HIS A 10 -10.983 2.445 -10.665 1.00 0.00 O
91
+ ATOM 90 CG HIS A 10 -13.529 0.269 -7.738 1.00 0.00 C
92
+ ATOM 91 CD2 HIS A 10 -14.279 -0.807 -7.399 1.00 0.00 C
93
+ ATOM 92 ND1 HIS A 10 -13.939 1.298 -6.917 1.00 0.00 N
94
+ ATOM 93 CE1 HIS A 10 -14.895 0.860 -6.116 1.00 0.00 C
95
+ ATOM 94 NE2 HIS A 10 -15.120 -0.414 -6.388 1.00 0.00 N
96
+ ATOM 95 N ILE A 11 -11.463 0.706 -11.916 1.00 0.00 N
97
+ ATOM 96 CA ILE A 11 -10.257 0.927 -12.704 1.00 0.00 C
98
+ ATOM 97 C ILE A 11 -10.588 1.783 -13.925 1.00 0.00 C
99
+ ATOM 98 CB ILE A 11 -9.617 -0.409 -13.145 1.00 0.00 C
100
+ ATOM 99 O ILE A 11 -11.570 1.525 -14.625 1.00 0.00 O
101
+ ATOM 100 CG1 ILE A 11 -9.226 -1.243 -11.920 1.00 0.00 C
102
+ ATOM 101 CG2 ILE A 11 -8.404 -0.156 -14.044 1.00 0.00 C
103
+ ATOM 102 CD1 ILE A 11 -8.550 -2.564 -12.260 1.00 0.00 C
104
+ ATOM 103 N THR A 12 -9.750 2.781 -14.172 1.00 0.00 N
105
+ ATOM 104 CA THR A 12 -9.962 3.696 -15.289 1.00 0.00 C
106
+ ATOM 105 C THR A 12 -8.639 4.029 -15.974 1.00 0.00 C
107
+ ATOM 106 CB THR A 12 -10.643 4.996 -14.824 1.00 0.00 C
108
+ ATOM 107 O THR A 12 -7.569 3.856 -15.386 1.00 0.00 O
109
+ ATOM 108 CG2 THR A 12 -9.777 5.739 -13.812 1.00 0.00 C
110
+ ATOM 109 OG1 THR A 12 -10.867 5.843 -15.958 1.00 0.00 O
111
+ ATOM 110 N ASN A 13 -8.764 4.449 -17.207 1.00 0.00 N
112
+ ATOM 111 CA ASN A 13 -7.585 4.814 -17.986 1.00 0.00 C
113
+ ATOM 112 C ASN A 13 -7.409 6.328 -18.060 1.00 0.00 C
114
+ ATOM 113 CB ASN A 13 -7.665 4.219 -19.393 1.00 0.00 C
115
+ ATOM 114 O ASN A 13 -6.616 6.826 -18.861 1.00 0.00 O
116
+ ATOM 115 CG ASN A 13 -8.847 4.747 -20.183 1.00 0.00 C
117
+ ATOM 116 ND2 ASN A 13 -8.952 4.333 -21.440 1.00 0.00 N
118
+ ATOM 117 OD1 ASN A 13 -9.657 5.521 -19.668 1.00 0.00 O
119
+ ATOM 118 N THR A 14 -8.183 7.028 -17.310 1.00 0.00 N
120
+ ATOM 119 CA THR A 14 -8.081 8.483 -17.289 1.00 0.00 C
121
+ ATOM 120 C THR A 14 -8.070 9.005 -15.855 1.00 0.00 C
122
+ ATOM 121 CB THR A 14 -9.239 9.136 -18.066 1.00 0.00 C
123
+ ATOM 122 O THR A 14 -8.702 8.421 -14.972 1.00 0.00 O
124
+ ATOM 123 CG2 THR A 14 -10.589 8.733 -17.483 1.00 0.00 C
125
+ ATOM 124 OG1 THR A 14 -9.108 10.561 -18.001 1.00 0.00 O
126
+ ATOM 125 N ARG A 15 -7.366 10.128 -15.670 1.00 0.00 N
127
+ ATOM 126 CA ARG A 15 -7.321 10.779 -14.364 1.00 0.00 C
128
+ ATOM 127 C ARG A 15 -8.479 11.760 -14.203 1.00 0.00 C
129
+ ATOM 128 CB ARG A 15 -5.989 11.506 -14.171 1.00 0.00 C
130
+ ATOM 129 O ARG A 15 -8.818 12.147 -13.083 1.00 0.00 O
131
+ ATOM 130 CG ARG A 15 -4.793 10.574 -14.043 1.00 0.00 C
132
+ ATOM 131 CD ARG A 15 -3.497 11.346 -13.835 1.00 0.00 C
133
+ ATOM 132 NE ARG A 15 -2.350 10.451 -13.719 1.00 0.00 N
134
+ ATOM 133 NH1 ARG A 15 -0.787 12.141 -13.536 1.00 0.00 N
135
+ ATOM 134 NH2 ARG A 15 -0.121 9.949 -13.483 1.00 0.00 N
136
+ ATOM 135 CZ ARG A 15 -1.089 10.849 -13.580 1.00 0.00 C
137
+ ATOM 136 N ASP A 16 -8.964 12.134 -15.323 1.00 0.00 N
138
+ ATOM 137 CA ASP A 16 -10.074 13.081 -15.341 1.00 0.00 C
139
+ ATOM 138 C ASP A 16 -11.395 12.373 -15.632 1.00 0.00 C
140
+ ATOM 139 CB ASP A 16 -9.826 14.179 -16.379 1.00 0.00 C
141
+ ATOM 140 O ASP A 16 -11.933 12.482 -16.737 1.00 0.00 O
142
+ ATOM 141 CG ASP A 16 -8.639 15.062 -16.034 1.00 0.00 C
143
+ ATOM 142 OD1 ASP A 16 -8.572 15.576 -14.898 1.00 0.00 O
144
+ ATOM 143 OD2 ASP A 16 -7.766 15.249 -16.910 1.00 0.00 O
145
+ ATOM 144 N VAL A 17 -11.854 11.714 -14.612 1.00 0.00 N
146
+ ATOM 145 CA VAL A 17 -13.070 10.916 -14.730 1.00 0.00 C
147
+ ATOM 146 C VAL A 17 -14.282 11.835 -14.864 1.00 0.00 C
148
+ ATOM 147 CB VAL A 17 -13.250 9.971 -13.520 1.00 0.00 C
149
+ ATOM 148 O VAL A 17 -14.427 12.796 -14.104 1.00 0.00 O
150
+ ATOM 149 CG1 VAL A 17 -14.598 9.257 -13.588 1.00 0.00 C
151
+ ATOM 150 CG2 VAL A 17 -12.107 8.959 -13.461 1.00 0.00 C
152
+ ATOM 151 N ASP A 18 -15.030 11.610 -15.848 1.00 0.00 N
153
+ ATOM 152 CA ASP A 18 -16.308 12.300 -15.997 1.00 0.00 C
154
+ ATOM 153 C ASP A 18 -17.372 11.687 -15.090 1.00 0.00 C
155
+ ATOM 154 CB ASP A 18 -16.772 12.259 -17.455 1.00 0.00 C
156
+ ATOM 155 O ASP A 18 -18.158 10.844 -15.529 1.00 0.00 O
157
+ ATOM 156 CG ASP A 18 -18.000 13.116 -17.710 1.00 0.00 C
158
+ ATOM 157 OD1 ASP A 18 -18.582 13.651 -16.741 1.00 0.00 O
159
+ ATOM 158 OD2 ASP A 18 -18.391 13.254 -18.889 1.00 0.00 O
160
+ ATOM 159 N CYS A 19 -17.363 12.097 -13.838 1.00 0.00 N
161
+ ATOM 160 CA CYS A 19 -18.179 11.489 -12.792 1.00 0.00 C
162
+ ATOM 161 C CYS A 19 -19.655 11.510 -13.173 1.00 0.00 C
163
+ ATOM 162 CB CYS A 19 -17.975 12.215 -11.463 1.00 0.00 C
164
+ ATOM 163 O CYS A 19 -20.354 10.507 -13.020 1.00 0.00 O
165
+ ATOM 164 SG CYS A 19 -16.362 11.912 -10.709 1.00 0.00 S
166
+ ATOM 165 N ASP A 20 -20.186 12.644 -13.620 1.00 0.00 N
167
+ ATOM 166 CA ASP A 20 -21.614 12.754 -13.905 1.00 0.00 C
168
+ ATOM 167 C ASP A 20 -22.052 11.709 -14.928 1.00 0.00 C
169
+ ATOM 168 CB ASP A 20 -21.953 14.158 -14.410 1.00 0.00 C
170
+ ATOM 169 O ASP A 20 -23.106 11.088 -14.776 1.00 0.00 O
171
+ ATOM 170 CG ASP A 20 -21.891 15.212 -13.318 1.00 0.00 C
172
+ ATOM 171 OD1 ASP A 20 -21.979 14.858 -12.122 1.00 0.00 O
173
+ ATOM 172 OD2 ASP A 20 -21.756 16.408 -13.656 1.00 0.00 O
174
+ ATOM 173 N ASN A 21 -21.233 11.522 -15.922 1.00 0.00 N
175
+ ATOM 174 CA ASN A 21 -21.589 10.579 -16.977 1.00 0.00 C
176
+ ATOM 175 C ASN A 21 -21.454 9.133 -16.507 1.00 0.00 C
177
+ ATOM 176 CB ASN A 21 -20.729 10.814 -18.222 1.00 0.00 C
178
+ ATOM 177 O ASN A 21 -22.378 8.335 -16.666 1.00 0.00 O
179
+ ATOM 178 CG ASN A 21 -21.189 9.996 -19.412 1.00 0.00 C
180
+ ATOM 179 ND2 ASN A 21 -20.240 9.555 -20.229 1.00 0.00 N
181
+ ATOM 180 OD1 ASN A 21 -22.386 9.763 -19.597 1.00 0.00 O
182
+ ATOM 181 N ILE A 22 -20.374 8.802 -15.890 1.00 0.00 N
183
+ ATOM 182 CA ILE A 22 -20.089 7.412 -15.550 1.00 0.00 C
184
+ ATOM 183 C ILE A 22 -20.998 6.965 -14.407 1.00 0.00 C
185
+ ATOM 184 CB ILE A 22 -18.607 7.216 -15.163 1.00 0.00 C
186
+ ATOM 185 O ILE A 22 -21.535 5.854 -14.431 1.00 0.00 O
187
+ ATOM 186 CG1 ILE A 22 -17.708 7.367 -16.397 1.00 0.00 C
188
+ ATOM 187 CG2 ILE A 22 -18.398 5.852 -14.498 1.00 0.00 C
189
+ ATOM 188 CD1 ILE A 22 -16.219 7.346 -16.084 1.00 0.00 C
190
+ ATOM 189 N MET A 23 -21.234 7.884 -13.413 1.00 0.00 N
191
+ ATOM 190 CA MET A 23 -21.994 7.492 -12.229 1.00 0.00 C
192
+ ATOM 191 C MET A 23 -23.484 7.407 -12.542 1.00 0.00 C
193
+ ATOM 192 CB MET A 23 -21.755 8.478 -11.085 1.00 0.00 C
194
+ ATOM 193 O MET A 23 -24.245 6.787 -11.797 1.00 0.00 O
195
+ ATOM 194 CG MET A 23 -20.319 8.499 -10.584 1.00 0.00 C
196
+ ATOM 195 SD MET A 23 -19.813 6.902 -9.834 1.00 0.00 S
197
+ ATOM 196 CE MET A 23 -20.809 6.931 -8.317 1.00 0.00 C
198
+ ATOM 197 N SER A 24 -23.931 7.892 -13.685 1.00 0.00 N
199
+ ATOM 198 CA SER A 24 -25.338 7.868 -14.073 1.00 0.00 C
200
+ ATOM 199 C SER A 24 -25.700 6.556 -14.759 1.00 0.00 C
201
+ ATOM 200 CB SER A 24 -25.661 9.043 -14.997 1.00 0.00 C
202
+ ATOM 201 O SER A 24 -26.873 6.300 -15.040 1.00 0.00 O
203
+ ATOM 202 OG SER A 24 -24.948 8.933 -16.217 1.00 0.00 O
204
+ ATOM 203 N THR A 25 -24.776 5.702 -15.022 1.00 0.00 N
205
+ ATOM 204 CA THR A 25 -25.028 4.432 -15.692 1.00 0.00 C
206
+ ATOM 205 C THR A 25 -25.680 3.436 -14.737 1.00 0.00 C
207
+ ATOM 206 CB THR A 25 -23.729 3.830 -16.256 1.00 0.00 C
208
+ ATOM 207 O THR A 25 -25.662 3.633 -13.520 1.00 0.00 O
209
+ ATOM 208 CG2 THR A 25 -23.007 4.826 -17.158 1.00 0.00 C
210
+ ATOM 209 OG1 THR A 25 -22.865 3.471 -15.171 1.00 0.00 O
211
+ ATOM 210 N ASN A 26 -26.108 2.390 -15.364 1.00 0.00 N
212
+ ATOM 211 CA ASN A 26 -26.784 1.351 -14.594 1.00 0.00 C
213
+ ATOM 212 C ASN A 26 -25.814 0.613 -13.675 1.00 0.00 C
214
+ ATOM 213 CB ASN A 26 -27.486 0.362 -15.528 1.00 0.00 C
215
+ ATOM 214 O ASN A 26 -26.233 -0.030 -12.711 1.00 0.00 O
216
+ ATOM 215 CG ASN A 26 -28.769 0.920 -16.112 1.00 0.00 C
217
+ ATOM 216 ND2 ASN A 26 -29.181 0.386 -17.255 1.00 0.00 N
218
+ ATOM 217 OD1 ASN A 26 -29.383 1.824 -15.540 1.00 0.00 O
219
+ ATOM 218 N LEU A 27 -24.611 0.716 -14.000 1.00 0.00 N
220
+ ATOM 219 CA LEU A 27 -23.600 0.055 -13.182 1.00 0.00 C
221
+ ATOM 220 C LEU A 27 -23.515 0.696 -11.801 1.00 0.00 C
222
+ ATOM 221 CB LEU A 27 -22.233 0.111 -13.868 1.00 0.00 C
223
+ ATOM 222 O LEU A 27 -23.394 -0.004 -10.792 1.00 0.00 O
224
+ ATOM 223 CG LEU A 27 -21.062 -0.506 -13.100 1.00 0.00 C
225
+ ATOM 224 CD1 LEU A 27 -21.298 -1.997 -12.883 1.00 0.00 C
226
+ ATOM 225 CD2 LEU A 27 -19.752 -0.269 -13.843 1.00 0.00 C
227
+ ATOM 226 N PHE A 28 -23.757 1.952 -11.646 1.00 0.00 N
228
+ ATOM 227 CA PHE A 28 -23.569 2.670 -10.390 1.00 0.00 C
229
+ ATOM 228 C PHE A 28 -24.907 3.138 -9.830 1.00 0.00 C
230
+ ATOM 229 CB PHE A 28 -22.636 3.869 -10.589 1.00 0.00 C
231
+ ATOM 230 O PHE A 28 -25.089 3.195 -8.612 1.00 0.00 O
232
+ ATOM 231 CG PHE A 28 -21.233 3.487 -10.978 1.00 0.00 C
233
+ ATOM 232 CD1 PHE A 28 -20.314 3.091 -10.014 1.00 0.00 C
234
+ ATOM 233 CD2 PHE A 28 -20.833 3.525 -12.306 1.00 0.00 C
235
+ ATOM 234 CE1 PHE A 28 -19.015 2.737 -10.369 1.00 0.00 C
236
+ ATOM 235 CE2 PHE A 28 -19.536 3.173 -12.669 1.00 0.00 C
237
+ ATOM 236 CZ PHE A 28 -18.628 2.780 -11.700 1.00 0.00 C
238
+ ATOM 237 N HIS A 29 -25.845 3.535 -10.699 1.00 0.00 N
239
+ ATOM 238 CA HIS A 29 -27.194 3.916 -10.296 1.00 0.00 C
240
+ ATOM 239 C HIS A 29 -27.167 5.095 -9.330 1.00 0.00 C
241
+ ATOM 240 CB HIS A 29 -27.918 2.730 -9.657 1.00 0.00 C
242
+ ATOM 241 O HIS A 29 -27.819 5.061 -8.284 1.00 0.00 O
243
+ ATOM 242 CG HIS A 29 -28.146 1.589 -10.597 1.00 0.00 C
244
+ ATOM 243 CD2 HIS A 29 -27.655 0.328 -10.600 1.00 0.00 C
245
+ ATOM 244 ND1 HIS A 29 -28.969 1.686 -11.698 1.00 0.00 N
246
+ ATOM 245 CE1 HIS A 29 -28.975 0.528 -12.338 1.00 0.00 C
247
+ ATOM 246 NE2 HIS A 29 -28.185 -0.312 -11.693 1.00 0.00 N
248
+ ATOM 247 N CYS A 30 -26.279 6.091 -9.578 1.00 0.00 N
249
+ ATOM 248 CA CYS A 30 -26.154 7.320 -8.804 1.00 0.00 C
250
+ ATOM 249 C CYS A 30 -25.710 7.023 -7.376 1.00 0.00 C
251
+ ATOM 250 CB CYS A 30 -27.479 8.081 -8.787 1.00 0.00 C
252
+ ATOM 251 O CYS A 30 -26.193 7.645 -6.429 1.00 0.00 O
253
+ ATOM 252 SG CYS A 30 -27.974 8.716 -10.404 1.00 0.00 S
254
+ ATOM 253 N LYS A 31 -24.897 5.988 -7.285 1.00 0.00 N
255
+ ATOM 254 CA LYS A 31 -24.245 5.711 -6.008 1.00 0.00 C
256
+ ATOM 255 C LYS A 31 -23.666 6.984 -5.399 1.00 0.00 C
257
+ ATOM 256 CB LYS A 31 -23.143 4.666 -6.184 1.00 0.00 C
258
+ ATOM 257 O LYS A 31 -23.133 7.835 -6.115 1.00 0.00 O
259
+ ATOM 258 CG LYS A 31 -22.499 4.220 -4.880 1.00 0.00 C
260
+ ATOM 259 CD LYS A 31 -21.399 3.194 -5.121 1.00 0.00 C
261
+ ATOM 260 CE LYS A 31 -20.710 2.794 -3.823 1.00 0.00 C
262
+ ATOM 261 NZ LYS A 31 -19.565 1.868 -4.066 1.00 0.00 N
263
+ ATOM 262 N ASP A 32 -23.745 7.084 -4.089 1.00 0.00 N
264
+ ATOM 263 CA ASP A 32 -23.369 8.306 -3.385 1.00 0.00 C
265
+ ATOM 264 C ASP A 32 -21.881 8.602 -3.556 1.00 0.00 C
266
+ ATOM 265 CB ASP A 32 -23.716 8.198 -1.899 1.00 0.00 C
267
+ ATOM 266 O ASP A 32 -21.483 9.762 -3.678 1.00 0.00 O
268
+ ATOM 267 CG ASP A 32 -25.201 8.358 -1.623 1.00 0.00 C
269
+ ATOM 268 OD1 ASP A 32 -25.964 8.678 -2.561 1.00 0.00 O
270
+ ATOM 269 OD2 ASP A 32 -25.612 8.165 -0.459 1.00 0.00 O
271
+ ATOM 270 N LYS A 33 -21.073 7.642 -3.522 1.00 0.00 N
272
+ ATOM 271 CA LYS A 33 -19.627 7.800 -3.644 1.00 0.00 C
273
+ ATOM 272 C LYS A 33 -19.003 6.611 -4.367 1.00 0.00 C
274
+ ATOM 273 CB LYS A 33 -18.988 7.971 -2.265 1.00 0.00 C
275
+ ATOM 274 O LYS A 33 -19.400 5.464 -4.145 1.00 0.00 O
276
+ ATOM 275 CG LYS A 33 -17.477 8.155 -2.301 1.00 0.00 C
277
+ ATOM 276 CD LYS A 33 -16.905 8.355 -0.904 1.00 0.00 C
278
+ ATOM 277 CE LYS A 33 -15.387 8.476 -0.932 1.00 0.00 C
279
+ ATOM 278 NZ LYS A 33 -14.823 8.684 0.434 1.00 0.00 N
280
+ ATOM 279 N ASN A 34 -18.030 6.913 -5.216 1.00 0.00 N
281
+ ATOM 280 CA ASN A 34 -17.201 5.887 -5.838 1.00 0.00 C
282
+ ATOM 281 C ASN A 34 -15.787 6.396 -6.107 1.00 0.00 C
283
+ ATOM 282 CB ASN A 34 -17.842 5.390 -7.134 1.00 0.00 C
284
+ ATOM 283 O ASN A 34 -15.603 7.554 -6.488 1.00 0.00 O
285
+ ATOM 284 CG ASN A 34 -17.264 4.069 -7.604 1.00 0.00 C
286
+ ATOM 285 ND2 ASN A 34 -16.357 4.129 -8.573 1.00 0.00 N
287
+ ATOM 286 OD1 ASN A 34 -17.630 3.004 -7.101 1.00 0.00 O
288
+ ATOM 287 N THR A 35 -14.814 5.547 -5.892 1.00 0.00 N
289
+ ATOM 288 CA THR A 35 -13.416 5.882 -6.135 1.00 0.00 C
290
+ ATOM 289 C THR A 35 -12.885 5.135 -7.356 1.00 0.00 C
291
+ ATOM 290 CB THR A 35 -12.541 5.555 -4.910 1.00 0.00 C
292
+ ATOM 291 O THR A 35 -13.034 3.915 -7.457 1.00 0.00 O
293
+ ATOM 292 CG2 THR A 35 -11.088 5.948 -5.152 1.00 0.00 C
294
+ ATOM 293 OG1 THR A 35 -13.037 6.273 -3.773 1.00 0.00 O
295
+ ATOM 294 N PHE A 36 -12.311 5.796 -8.278 1.00 0.00 N
296
+ ATOM 295 CA PHE A 36 -11.666 5.215 -9.449 1.00 0.00 C
297
+ ATOM 296 C PHE A 36 -10.149 5.247 -9.304 1.00 0.00 C
298
+ ATOM 297 CB PHE A 36 -12.088 5.958 -10.721 1.00 0.00 C
299
+ ATOM 298 O PHE A 36 -9.589 6.226 -8.803 1.00 0.00 O
300
+ ATOM 299 CG PHE A 36 -13.553 5.833 -11.038 1.00 0.00 C
301
+ ATOM 300 CD1 PHE A 36 -14.032 4.743 -11.756 1.00 0.00 C
302
+ ATOM 301 CD2 PHE A 36 -14.452 6.804 -10.619 1.00 0.00 C
303
+ ATOM 302 CE1 PHE A 36 -15.388 4.625 -12.052 1.00 0.00 C
304
+ ATOM 303 CE2 PHE A 36 -15.808 6.693 -10.911 1.00 0.00 C
305
+ ATOM 304 CZ PHE A 36 -16.274 5.603 -11.629 1.00 0.00 C
306
+ ATOM 305 N ILE A 37 -9.535 4.217 -9.732 1.00 0.00 N
307
+ ATOM 306 CA ILE A 37 -8.087 4.040 -9.686 1.00 0.00 C
308
+ ATOM 307 C ILE A 37 -7.505 4.188 -11.091 1.00 0.00 C
309
+ ATOM 308 CB ILE A 37 -7.705 2.666 -9.090 1.00 0.00 C
310
+ ATOM 309 O ILE A 37 -7.852 3.427 -11.997 1.00 0.00 O
311
+ ATOM 310 CG1 ILE A 37 -8.372 2.472 -7.724 1.00 0.00 C
312
+ ATOM 311 CG2 ILE A 37 -6.184 2.529 -8.982 1.00 0.00 C
313
+ ATOM 312 CD1 ILE A 37 -8.521 1.016 -7.308 1.00 0.00 C
314
+ ATOM 313 N TYR A 38 -6.699 5.139 -11.277 1.00 0.00 N
315
+ ATOM 314 CA TYR A 38 -5.999 5.278 -12.549 1.00 0.00 C
316
+ ATOM 315 C TYR A 38 -4.863 4.270 -12.660 1.00 0.00 C
317
+ ATOM 316 CB TYR A 38 -5.453 6.700 -12.709 1.00 0.00 C
318
+ ATOM 317 O TYR A 38 -3.784 4.476 -12.098 1.00 0.00 O
319
+ ATOM 318 CG TYR A 38 -4.679 6.913 -13.987 1.00 0.00 C
320
+ ATOM 319 CD1 TYR A 38 -5.330 6.995 -15.215 1.00 0.00 C
321
+ ATOM 320 CD2 TYR A 38 -3.293 7.032 -13.969 1.00 0.00 C
322
+ ATOM 321 CE1 TYR A 38 -4.621 7.188 -16.395 1.00 0.00 C
323
+ ATOM 322 CE2 TYR A 38 -2.572 7.225 -15.143 1.00 0.00 C
324
+ ATOM 323 OH TYR A 38 -2.536 7.495 -17.515 1.00 0.00 O
325
+ ATOM 324 CZ TYR A 38 -3.244 7.303 -16.349 1.00 0.00 C
326
+ ATOM 325 N SER A 39 -5.105 3.213 -13.379 1.00 0.00 N
327
+ ATOM 326 CA SER A 39 -4.133 2.133 -13.514 1.00 0.00 C
328
+ ATOM 327 C SER A 39 -4.568 1.128 -14.576 1.00 0.00 C
329
+ ATOM 328 CB SER A 39 -3.934 1.421 -12.176 1.00 0.00 C
330
+ ATOM 329 O SER A 39 -5.736 1.099 -14.969 1.00 0.00 O
331
+ ATOM 330 OG SER A 39 -2.910 0.445 -12.274 1.00 0.00 O
332
+ ATOM 331 N ARG A 40 -3.604 0.376 -15.029 1.00 0.00 N
333
+ ATOM 332 CA ARG A 40 -3.945 -0.876 -15.698 1.00 0.00 C
334
+ ATOM 333 C ARG A 40 -4.440 -1.914 -14.696 1.00 0.00 C
335
+ ATOM 334 CB ARG A 40 -2.739 -1.422 -16.466 1.00 0.00 C
336
+ ATOM 335 O ARG A 40 -4.116 -1.844 -13.509 1.00 0.00 O
337
+ ATOM 336 CG ARG A 40 -2.267 -0.518 -17.594 1.00 0.00 C
338
+ ATOM 337 CD ARG A 40 -1.125 -1.148 -18.380 1.00 0.00 C
339
+ ATOM 338 NE ARG A 40 0.120 -1.146 -17.619 1.00 0.00 N
340
+ ATOM 339 NH1 ARG A 40 1.204 -2.654 -18.994 1.00 0.00 N
341
+ ATOM 340 NH2 ARG A 40 2.278 -1.786 -17.164 1.00 0.00 N
342
+ ATOM 341 CZ ARG A 40 1.198 -1.863 -17.927 1.00 0.00 C
343
+ ATOM 342 N PRO A 41 -5.250 -2.871 -15.122 1.00 0.00 N
344
+ ATOM 343 CA PRO A 41 -5.841 -3.857 -14.214 1.00 0.00 C
345
+ ATOM 344 C PRO A 41 -4.792 -4.728 -13.525 1.00 0.00 C
346
+ ATOM 345 CB PRO A 41 -6.729 -4.697 -15.135 1.00 0.00 C
347
+ ATOM 346 O PRO A 41 -4.958 -5.094 -12.360 1.00 0.00 O
348
+ ATOM 347 CG PRO A 41 -7.086 -3.781 -16.260 1.00 0.00 C
349
+ ATOM 348 CD PRO A 41 -5.930 -2.854 -16.507 1.00 0.00 C
350
+ ATOM 349 N GLU A 42 -3.672 -5.088 -14.182 1.00 0.00 N
351
+ ATOM 350 CA GLU A 42 -2.728 -6.087 -13.686 1.00 0.00 C
352
+ ATOM 351 C GLU A 42 -2.055 -5.619 -12.399 1.00 0.00 C
353
+ ATOM 352 CB GLU A 42 -1.672 -6.402 -14.748 1.00 0.00 C
354
+ ATOM 353 O GLU A 42 -1.958 -6.378 -11.432 1.00 0.00 O
355
+ ATOM 354 CG GLU A 42 -2.221 -7.135 -15.964 1.00 0.00 C
356
+ ATOM 355 CD GLU A 42 -2.905 -6.213 -16.961 1.00 0.00 C
357
+ ATOM 356 OE1 GLU A 42 -2.876 -4.977 -16.765 1.00 0.00 O
358
+ ATOM 357 OE2 GLU A 42 -3.477 -6.733 -17.946 1.00 0.00 O
359
+ ATOM 358 N PRO A 43 -1.601 -4.341 -12.373 1.00 0.00 N
360
+ ATOM 359 CA PRO A 43 -0.977 -3.904 -11.122 1.00 0.00 C
361
+ ATOM 360 C PRO A 43 -1.951 -3.901 -9.947 1.00 0.00 C
362
+ ATOM 361 CB PRO A 43 -0.504 -2.483 -11.443 1.00 0.00 C
363
+ ATOM 362 O PRO A 43 -1.556 -4.177 -8.811 1.00 0.00 O
364
+ ATOM 363 CG PRO A 43 -0.316 -2.469 -12.925 1.00 0.00 C
365
+ ATOM 364 CD PRO A 43 -1.348 -3.366 -13.546 1.00 0.00 C
366
+ ATOM 365 N VAL A 44 -3.202 -3.584 -10.190 1.00 0.00 N
367
+ ATOM 366 CA VAL A 44 -4.206 -3.565 -9.131 1.00 0.00 C
368
+ ATOM 367 C VAL A 44 -4.507 -4.991 -8.679 1.00 0.00 C
369
+ ATOM 368 CB VAL A 44 -5.505 -2.866 -9.593 1.00 0.00 C
370
+ ATOM 369 O VAL A 44 -4.632 -5.256 -7.481 1.00 0.00 O
371
+ ATOM 370 CG1 VAL A 44 -6.557 -2.899 -8.487 1.00 0.00 C
372
+ ATOM 371 CG2 VAL A 44 -5.214 -1.428 -10.018 1.00 0.00 C
373
+ ATOM 372 N LYS A 45 -4.589 -5.933 -9.601 1.00 0.00 N
374
+ ATOM 373 CA LYS A 45 -4.831 -7.331 -9.255 1.00 0.00 C
375
+ ATOM 374 C LYS A 45 -3.687 -7.897 -8.419 1.00 0.00 C
376
+ ATOM 375 CB LYS A 45 -5.022 -8.171 -10.519 1.00 0.00 C
377
+ ATOM 376 O LYS A 45 -3.915 -8.675 -7.491 1.00 0.00 O
378
+ ATOM 377 CG LYS A 45 -5.534 -9.579 -10.255 1.00 0.00 C
379
+ ATOM 378 CD LYS A 45 -5.825 -10.321 -11.554 1.00 0.00 C
380
+ ATOM 379 CE LYS A 45 -6.365 -11.720 -11.290 1.00 0.00 C
381
+ ATOM 380 NZ LYS A 45 -6.645 -12.454 -12.561 1.00 0.00 N
382
+ ATOM 381 N ALA A 46 -2.497 -7.457 -8.772 1.00 0.00 N
383
+ ATOM 382 CA ALA A 46 -1.284 -7.974 -8.144 1.00 0.00 C
384
+ ATOM 383 C ALA A 46 -1.259 -7.655 -6.652 1.00 0.00 C
385
+ ATOM 384 CB ALA A 46 -0.045 -7.399 -8.828 1.00 0.00 C
386
+ ATOM 385 O ALA A 46 -0.527 -8.289 -5.889 1.00 0.00 O
387
+ ATOM 386 N ILE A 47 -2.035 -6.659 -6.233 1.00 0.00 N
388
+ ATOM 387 CA ILE A 47 -2.112 -6.302 -4.821 1.00 0.00 C
389
+ ATOM 388 C ILE A 47 -2.531 -7.522 -4.003 1.00 0.00 C
390
+ ATOM 389 CB ILE A 47 -3.096 -5.136 -4.584 1.00 0.00 C
391
+ ATOM 390 O ILE A 47 -2.093 -7.693 -2.863 1.00 0.00 O
392
+ ATOM 391 CG1 ILE A 47 -2.575 -3.854 -5.246 1.00 0.00 C
393
+ ATOM 392 CG2 ILE A 47 -3.332 -4.921 -3.086 1.00 0.00 C
394
+ ATOM 393 CD1 ILE A 47 -3.631 -2.771 -5.414 1.00 0.00 C
395
+ ATOM 394 N CYS A 48 -3.324 -8.389 -4.555 1.00 0.00 N
396
+ ATOM 395 CA CYS A 48 -3.923 -9.504 -3.829 1.00 0.00 C
397
+ ATOM 396 C CYS A 48 -3.189 -10.806 -4.127 1.00 0.00 C
398
+ ATOM 397 CB CYS A 48 -5.401 -9.646 -4.189 1.00 0.00 C
399
+ ATOM 398 O CYS A 48 -3.651 -11.884 -3.751 1.00 0.00 O
400
+ ATOM 399 SG CYS A 48 -6.439 -8.318 -3.542 1.00 0.00 S
401
+ ATOM 400 N LYS A 49 -2.075 -10.755 -4.844 1.00 0.00 N
402
+ ATOM 401 CA LYS A 49 -1.332 -11.964 -5.187 1.00 0.00 C
403
+ ATOM 402 C LYS A 49 -0.972 -12.761 -3.937 1.00 0.00 C
404
+ ATOM 403 CB LYS A 49 -0.064 -11.612 -5.967 1.00 0.00 C
405
+ ATOM 404 O LYS A 49 -0.463 -12.201 -2.962 1.00 0.00 O
406
+ ATOM 405 CG LYS A 49 0.664 -12.817 -6.543 1.00 0.00 C
407
+ ATOM 406 CD LYS A 49 1.884 -12.400 -7.353 1.00 0.00 C
408
+ ATOM 407 CE LYS A 49 2.612 -13.606 -7.930 1.00 0.00 C
409
+ ATOM 408 NZ LYS A 49 3.787 -13.199 -8.758 1.00 0.00 N
410
+ ATOM 409 N GLY A 50 -1.305 -13.993 -3.919 1.00 0.00 N
411
+ ATOM 410 CA GLY A 50 -0.980 -14.884 -2.817 1.00 0.00 C
412
+ ATOM 411 C GLY A 50 -2.047 -14.912 -1.739 1.00 0.00 C
413
+ ATOM 412 O GLY A 50 -1.910 -15.624 -0.741 1.00 0.00 O
414
+ ATOM 413 N ILE A 51 -3.068 -14.177 -1.897 1.00 0.00 N
415
+ ATOM 414 CA ILE A 51 -4.122 -14.108 -0.891 1.00 0.00 C
416
+ ATOM 415 C ILE A 51 -5.341 -14.897 -1.365 1.00 0.00 C
417
+ ATOM 416 CB ILE A 51 -4.518 -12.646 -0.585 1.00 0.00 C
418
+ ATOM 417 O ILE A 51 -6.036 -14.479 -2.292 1.00 0.00 O
419
+ ATOM 418 CG1 ILE A 51 -3.292 -11.847 -0.124 1.00 0.00 C
420
+ ATOM 419 CG2 ILE A 51 -5.631 -12.596 0.465 1.00 0.00 C
421
+ ATOM 420 CD1 ILE A 51 -3.570 -10.369 0.109 1.00 0.00 C
422
+ ATOM 421 N ILE A 52 -5.616 -15.986 -0.722 1.00 0.00 N
423
+ ATOM 422 CA ILE A 52 -6.707 -16.861 -1.138 1.00 0.00 C
424
+ ATOM 423 C ILE A 52 -7.948 -16.575 -0.295 1.00 0.00 C
425
+ ATOM 424 CB ILE A 52 -6.311 -18.350 -1.022 1.00 0.00 C
426
+ ATOM 425 O ILE A 52 -9.035 -16.354 -0.833 1.00 0.00 O
427
+ ATOM 426 CG1 ILE A 52 -5.144 -18.667 -1.963 1.00 0.00 C
428
+ ATOM 427 CG2 ILE A 52 -7.513 -19.252 -1.316 1.00 0.00 C
429
+ ATOM 428 CD1 ILE A 52 -4.607 -20.085 -1.828 1.00 0.00 C
430
+ ATOM 429 N ALA A 53 -7.802 -16.431 0.955 1.00 0.00 N
431
+ ATOM 430 CA ALA A 53 -8.907 -16.142 1.866 1.00 0.00 C
432
+ ATOM 431 C ALA A 53 -9.182 -14.643 1.935 1.00 0.00 C
433
+ ATOM 432 CB ALA A 53 -8.605 -16.689 3.259 1.00 0.00 C
434
+ ATOM 433 O ALA A 53 -8.293 -13.829 1.677 1.00 0.00 O
435
+ ATOM 434 N SER A 54 -10.354 -14.324 2.281 1.00 0.00 N
436
+ ATOM 435 CA SER A 54 -10.745 -12.920 2.362 1.00 0.00 C
437
+ ATOM 436 C SER A 54 -9.874 -12.163 3.360 1.00 0.00 C
438
+ ATOM 437 CB SER A 54 -12.216 -12.795 2.758 1.00 0.00 C
439
+ ATOM 438 O SER A 54 -9.733 -12.581 4.511 1.00 0.00 O
440
+ ATOM 439 OG SER A 54 -12.589 -11.433 2.880 1.00 0.00 O
441
+ ATOM 440 N LYS A 55 -9.324 -11.085 2.905 1.00 0.00 N
442
+ ATOM 441 CA LYS A 55 -8.441 -10.256 3.719 1.00 0.00 C
443
+ ATOM 442 C LYS A 55 -8.383 -8.827 3.185 1.00 0.00 C
444
+ ATOM 443 CB LYS A 55 -7.035 -10.854 3.767 1.00 0.00 C
445
+ ATOM 444 O LYS A 55 -8.347 -8.613 1.972 1.00 0.00 O
446
+ ATOM 445 CG LYS A 55 -6.067 -10.092 4.661 1.00 0.00 C
447
+ ATOM 446 CD LYS A 55 -4.706 -10.773 4.721 1.00 0.00 C
448
+ ATOM 447 CE LYS A 55 -3.727 -9.994 5.589 1.00 0.00 C
449
+ ATOM 448 NZ LYS A 55 -2.391 -10.657 5.650 1.00 0.00 N
450
+ ATOM 449 N ASN A 56 -8.487 -7.918 4.068 1.00 0.00 N
451
+ ATOM 450 CA ASN A 56 -8.257 -6.529 3.687 1.00 0.00 C
452
+ ATOM 451 C ASN A 56 -6.770 -6.232 3.517 1.00 0.00 C
453
+ ATOM 452 CB ASN A 56 -8.872 -5.581 4.720 1.00 0.00 C
454
+ ATOM 453 O ASN A 56 -5.957 -6.609 4.363 1.00 0.00 O
455
+ ATOM 454 CG ASN A 56 -10.387 -5.642 4.739 1.00 0.00 C
456
+ ATOM 455 ND2 ASN A 56 -10.986 -5.165 5.823 1.00 0.00 N
457
+ ATOM 456 OD1 ASN A 56 -11.014 -6.115 3.787 1.00 0.00 O
458
+ ATOM 457 N VAL A 57 -6.448 -5.562 2.475 1.00 0.00 N
459
+ ATOM 458 CA VAL A 57 -5.051 -5.280 2.164 1.00 0.00 C
460
+ ATOM 459 C VAL A 57 -4.892 -3.808 1.790 1.00 0.00 C
461
+ ATOM 460 CB VAL A 57 -4.533 -6.180 1.020 1.00 0.00 C
462
+ ATOM 461 O VAL A 57 -5.586 -3.308 0.903 1.00 0.00 O
463
+ ATOM 462 CG1 VAL A 57 -3.078 -5.848 0.688 1.00 0.00 C
464
+ ATOM 463 CG2 VAL A 57 -4.674 -7.654 1.395 1.00 0.00 C
465
+ ATOM 464 N LEU A 58 -4.060 -3.102 2.476 1.00 0.00 N
466
+ ATOM 465 CA LEU A 58 -3.664 -1.744 2.122 1.00 0.00 C
467
+ ATOM 466 C LEU A 58 -2.529 -1.757 1.104 1.00 0.00 C
468
+ ATOM 467 CB LEU A 58 -3.236 -0.967 3.370 1.00 0.00 C
469
+ ATOM 468 O LEU A 58 -1.535 -2.466 1.283 1.00 0.00 O
470
+ ATOM 469 CG LEU A 58 -2.904 0.512 3.168 1.00 0.00 C
471
+ ATOM 470 CD1 LEU A 58 -4.169 1.299 2.843 1.00 0.00 C
472
+ ATOM 471 CD2 LEU A 58 -2.218 1.080 4.406 1.00 0.00 C
473
+ ATOM 472 N THR A 59 -2.674 -0.998 0.025 1.00 0.00 N
474
+ ATOM 473 CA THR A 59 -1.614 -0.968 -0.977 1.00 0.00 C
475
+ ATOM 474 C THR A 59 -0.320 -0.425 -0.378 1.00 0.00 C
476
+ ATOM 475 CB THR A 59 -2.019 -0.115 -2.192 1.00 0.00 C
477
+ ATOM 476 O THR A 59 -0.351 0.394 0.543 1.00 0.00 O
478
+ ATOM 477 CG2 THR A 59 -3.262 -0.679 -2.872 1.00 0.00 C
479
+ ATOM 478 OG1 THR A 59 -2.291 1.224 -1.760 1.00 0.00 O
480
+ ATOM 479 N THR A 60 0.800 -0.949 -0.898 1.00 0.00 N
481
+ ATOM 480 CA THR A 60 2.097 -0.479 -0.425 1.00 0.00 C
482
+ ATOM 481 C THR A 60 2.493 0.816 -1.127 1.00 0.00 C
483
+ ATOM 482 CB THR A 60 3.190 -1.541 -0.646 1.00 0.00 C
484
+ ATOM 483 O THR A 60 3.180 1.659 -0.546 1.00 0.00 O
485
+ ATOM 484 CG2 THR A 60 2.931 -2.783 0.200 1.00 0.00 C
486
+ ATOM 485 OG1 THR A 60 3.211 -1.916 -2.030 1.00 0.00 O
487
+ ATOM 486 N SER A 61 2.067 0.981 -2.333 1.00 0.00 N
488
+ ATOM 487 CA SER A 61 2.361 2.178 -3.113 1.00 0.00 C
489
+ ATOM 488 C SER A 61 1.121 3.051 -3.276 1.00 0.00 C
490
+ ATOM 489 CB SER A 61 2.914 1.802 -4.488 1.00 0.00 C
491
+ ATOM 490 O SER A 61 0.001 2.598 -3.027 1.00 0.00 O
492
+ ATOM 491 OG SER A 61 4.082 1.010 -4.361 1.00 0.00 O
493
+ ATOM 492 N GLU A 62 1.373 4.254 -3.657 1.00 0.00 N
494
+ ATOM 493 CA GLU A 62 0.283 5.192 -3.908 1.00 0.00 C
495
+ ATOM 494 C GLU A 62 -0.190 5.115 -5.356 1.00 0.00 C
496
+ ATOM 495 CB GLU A 62 0.716 6.622 -3.571 1.00 0.00 C
497
+ ATOM 496 O GLU A 62 0.584 4.764 -6.250 1.00 0.00 O
498
+ ATOM 497 CG GLU A 62 1.074 6.826 -2.106 1.00 0.00 C
499
+ ATOM 498 CD GLU A 62 1.522 8.245 -1.791 1.00 0.00 C
500
+ ATOM 499 OE1 GLU A 62 1.806 9.016 -2.735 1.00 0.00 O
501
+ ATOM 500 OE2 GLU A 62 1.589 8.588 -0.589 1.00 0.00 O
502
+ ATOM 501 N PHE A 63 -1.416 5.350 -5.504 1.00 0.00 N
503
+ ATOM 502 CA PHE A 63 -2.046 5.407 -6.818 1.00 0.00 C
504
+ ATOM 503 C PHE A 63 -2.781 6.728 -7.008 1.00 0.00 C
505
+ ATOM 504 CB PHE A 63 -3.015 4.235 -7.002 1.00 0.00 C
506
+ ATOM 505 O PHE A 63 -3.142 7.390 -6.033 1.00 0.00 O
507
+ ATOM 506 CG PHE A 63 -2.335 2.898 -7.129 1.00 0.00 C
508
+ ATOM 507 CD1 PHE A 63 -2.212 2.282 -8.369 1.00 0.00 C
509
+ ATOM 508 CD2 PHE A 63 -1.818 2.260 -6.010 1.00 0.00 C
510
+ ATOM 509 CE1 PHE A 63 -1.582 1.045 -8.490 1.00 0.00 C
511
+ ATOM 510 CE2 PHE A 63 -1.188 1.024 -6.123 1.00 0.00 C
512
+ ATOM 511 CZ PHE A 63 -1.071 0.418 -7.363 1.00 0.00 C
513
+ ATOM 512 N TYR A 64 -2.886 7.112 -8.235 1.00 0.00 N
514
+ ATOM 513 CA TYR A 64 -3.778 8.223 -8.545 1.00 0.00 C
515
+ ATOM 514 C TYR A 64 -5.237 7.803 -8.419 1.00 0.00 C
516
+ ATOM 515 CB TYR A 64 -3.507 8.753 -9.956 1.00 0.00 C
517
+ ATOM 516 O TYR A 64 -5.668 6.837 -9.053 1.00 0.00 O
518
+ ATOM 517 CG TYR A 64 -4.169 10.078 -10.244 1.00 0.00 C
519
+ ATOM 518 CD1 TYR A 64 -5.480 10.138 -10.711 1.00 0.00 C
520
+ ATOM 519 CD2 TYR A 64 -3.484 11.274 -10.052 1.00 0.00 C
521
+ ATOM 520 CE1 TYR A 64 -6.093 11.358 -10.980 1.00 0.00 C
522
+ ATOM 521 CE2 TYR A 64 -4.087 12.498 -10.318 1.00 0.00 C
523
+ ATOM 522 OH TYR A 64 -5.991 13.740 -11.044 1.00 0.00 O
524
+ ATOM 523 CZ TYR A 64 -5.390 12.531 -10.780 1.00 0.00 C
525
+ ATOM 524 N LEU A 65 -5.995 8.544 -7.605 1.00 0.00 N
526
+ ATOM 525 CA LEU A 65 -7.388 8.218 -7.320 1.00 0.00 C
527
+ ATOM 526 C LEU A 65 -8.306 9.374 -7.706 1.00 0.00 C
528
+ ATOM 527 CB LEU A 65 -7.568 7.882 -5.838 1.00 0.00 C
529
+ ATOM 528 O LEU A 65 -7.948 10.541 -7.535 1.00 0.00 O
530
+ ATOM 529 CG LEU A 65 -6.608 6.842 -5.257 1.00 0.00 C
531
+ ATOM 530 CD1 LEU A 65 -6.866 6.658 -3.765 1.00 0.00 C
532
+ ATOM 531 CD2 LEU A 65 -6.744 5.517 -5.997 1.00 0.00 C
533
+ ATOM 532 N SER A 66 -9.398 9.081 -8.291 1.00 0.00 N
534
+ ATOM 533 CA SER A 66 -10.491 10.008 -8.564 1.00 0.00 C
535
+ ATOM 534 C SER A 66 -11.742 9.636 -7.774 1.00 0.00 C
536
+ ATOM 535 CB SER A 66 -10.810 10.036 -10.059 1.00 0.00 C
537
+ ATOM 536 O SER A 66 -12.297 8.551 -7.958 1.00 0.00 O
538
+ ATOM 537 OG SER A 66 -9.715 10.548 -10.798 1.00 0.00 O
539
+ ATOM 538 N ASP A 67 -12.167 10.497 -6.910 1.00 0.00 N
540
+ ATOM 539 CA ASP A 67 -13.355 10.287 -6.087 1.00 0.00 C
541
+ ATOM 540 C ASP A 67 -14.551 11.054 -6.643 1.00 0.00 C
542
+ ATOM 541 CB ASP A 67 -13.086 10.706 -4.639 1.00 0.00 C
543
+ ATOM 542 O ASP A 67 -14.501 12.279 -6.779 1.00 0.00 O
544
+ ATOM 543 CG ASP A 67 -11.991 9.887 -3.978 1.00 0.00 C
545
+ ATOM 544 OD1 ASP A 67 -12.036 8.640 -4.048 1.00 0.00 O
546
+ ATOM 545 OD2 ASP A 67 -11.077 10.494 -3.380 1.00 0.00 O
547
+ ATOM 546 N CYS A 68 -15.560 10.391 -6.932 1.00 0.00 N
548
+ ATOM 547 CA CYS A 68 -16.837 10.977 -7.323 1.00 0.00 C
549
+ ATOM 548 C CYS A 68 -17.800 11.024 -6.142 1.00 0.00 C
550
+ ATOM 549 CB CYS A 68 -17.461 10.186 -8.471 1.00 0.00 C
551
+ ATOM 550 O CYS A 68 -18.226 9.982 -5.643 1.00 0.00 O
552
+ ATOM 551 SG CYS A 68 -16.533 10.289 -10.017 1.00 0.00 S
553
+ ATOM 552 N ASN A 69 -18.077 12.206 -5.686 1.00 0.00 N
554
+ ATOM 553 CA ASN A 69 -18.994 12.406 -4.569 1.00 0.00 C
555
+ ATOM 554 C ASN A 69 -20.258 13.141 -5.007 1.00 0.00 C
556
+ ATOM 555 CB ASN A 69 -18.303 13.168 -3.436 1.00 0.00 C
557
+ ATOM 556 O ASN A 69 -20.181 14.198 -5.635 1.00 0.00 O
558
+ ATOM 557 CG ASN A 69 -17.104 12.427 -2.880 1.00 0.00 C
559
+ ATOM 558 ND2 ASN A 69 -15.913 12.801 -3.332 1.00 0.00 N
560
+ ATOM 559 OD1 ASN A 69 -17.247 11.525 -2.050 1.00 0.00 O
561
+ ATOM 560 N VAL A 70 -21.355 12.581 -4.624 1.00 0.00 N
562
+ ATOM 561 CA VAL A 70 -22.614 13.170 -5.069 1.00 0.00 C
563
+ ATOM 562 C VAL A 70 -22.825 14.519 -4.384 1.00 0.00 C
564
+ ATOM 563 CB VAL A 70 -23.810 12.234 -4.781 1.00 0.00 C
565
+ ATOM 564 O VAL A 70 -22.501 14.681 -3.205 1.00 0.00 O
566
+ ATOM 565 CG1 VAL A 70 -24.198 12.291 -3.304 1.00 0.00 C
567
+ ATOM 566 CG2 VAL A 70 -25.001 12.605 -5.663 1.00 0.00 C
568
+ ATOM 567 N THR A 71 -23.354 15.501 -5.163 1.00 0.00 N
569
+ ATOM 568 CA THR A 71 -23.599 16.835 -4.627 1.00 0.00 C
570
+ ATOM 569 C THR A 71 -25.088 17.167 -4.658 1.00 0.00 C
571
+ ATOM 570 CB THR A 71 -22.815 17.904 -5.410 1.00 0.00 C
572
+ ATOM 571 O THR A 71 -25.561 17.997 -3.879 1.00 0.00 O
573
+ ATOM 572 CG2 THR A 71 -21.312 17.742 -5.209 1.00 0.00 C
574
+ ATOM 573 OG1 THR A 71 -23.115 17.780 -6.806 1.00 0.00 O
575
+ ATOM 574 N SER A 72 -25.736 16.485 -5.624 1.00 0.00 N
576
+ ATOM 575 CA SER A 72 -27.171 16.709 -5.764 1.00 0.00 C
577
+ ATOM 576 C SER A 72 -27.828 15.597 -6.574 1.00 0.00 C
578
+ ATOM 577 CB SER A 72 -27.441 18.060 -6.427 1.00 0.00 C
579
+ ATOM 578 O SER A 72 -27.141 14.815 -7.236 1.00 0.00 O
580
+ ATOM 579 OG SER A 72 -27.048 18.039 -7.790 1.00 0.00 O
581
+ ATOM 580 N ARG A 73 -29.093 15.572 -6.557 1.00 0.00 N
582
+ ATOM 581 CA ARG A 73 -29.934 14.753 -7.423 1.00 0.00 C
583
+ ATOM 582 C ARG A 73 -30.832 15.623 -8.297 1.00 0.00 C
584
+ ATOM 583 CB ARG A 73 -30.784 13.789 -6.592 1.00 0.00 C
585
+ ATOM 584 O ARG A 73 -31.379 16.624 -7.829 1.00 0.00 O
586
+ ATOM 585 CG ARG A 73 -29.972 12.777 -5.800 1.00 0.00 C
587
+ ATOM 586 CD ARG A 73 -30.862 11.736 -5.136 1.00 0.00 C
588
+ ATOM 587 NE ARG A 73 -30.080 10.762 -4.380 1.00 0.00 N
589
+ ATOM 588 NH1 ARG A 73 -31.647 9.072 -4.538 1.00 0.00 N
590
+ ATOM 589 NH2 ARG A 73 -29.681 8.716 -3.415 1.00 0.00 N
591
+ ATOM 590 CZ ARG A 73 -30.471 9.520 -4.112 1.00 0.00 C
592
+ ATOM 591 N PRO A 74 -31.185 15.296 -9.746 1.00 0.00 N
593
+ ATOM 592 CA PRO A 74 -30.498 14.159 -10.362 1.00 0.00 C
594
+ ATOM 593 C PRO A 74 -28.984 14.208 -10.167 1.00 0.00 C
595
+ ATOM 594 CB PRO A 74 -30.861 14.289 -11.844 1.00 0.00 C
596
+ ATOM 595 O PRO A 74 -28.432 15.267 -9.853 1.00 0.00 O
597
+ ATOM 596 CG PRO A 74 -31.077 15.751 -12.058 1.00 0.00 C
598
+ ATOM 597 CD PRO A 74 -31.574 16.353 -10.775 1.00 0.00 C
599
+ ATOM 598 N CYS A 75 -28.328 13.053 -10.177 1.00 0.00 N
600
+ ATOM 599 CA CYS A 75 -27.077 12.954 -9.432 1.00 0.00 C
601
+ ATOM 600 C CYS A 75 -25.951 13.680 -10.158 1.00 0.00 C
602
+ ATOM 601 CB CYS A 75 -26.696 11.490 -9.217 1.00 0.00 C
603
+ ATOM 602 O CYS A 75 -25.661 13.382 -11.318 1.00 0.00 O
604
+ ATOM 603 SG CYS A 75 -26.743 10.496 -10.724 1.00 0.00 S
605
+ ATOM 604 N LYS A 76 -25.551 14.725 -9.651 1.00 0.00 N
606
+ ATOM 605 CA LYS A 76 -24.371 15.522 -9.970 1.00 0.00 C
607
+ ATOM 606 C LYS A 76 -23.234 15.237 -8.991 1.00 0.00 C
608
+ ATOM 607 CB LYS A 76 -24.710 17.014 -9.958 1.00 0.00 C
609
+ ATOM 608 O LYS A 76 -23.477 14.961 -7.815 1.00 0.00 O
610
+ ATOM 609 CG LYS A 76 -25.685 17.434 -11.049 1.00 0.00 C
611
+ ATOM 610 CD LYS A 76 -25.076 17.271 -12.436 1.00 0.00 C
612
+ ATOM 611 CE LYS A 76 -25.881 18.015 -13.492 1.00 0.00 C
613
+ ATOM 612 NZ LYS A 76 -25.353 17.768 -14.868 1.00 0.00 N
614
+ ATOM 613 N TYR A 77 -22.025 15.287 -9.494 1.00 0.00 N
615
+ ATOM 614 CA TYR A 77 -20.905 14.857 -8.665 1.00 0.00 C
616
+ ATOM 615 C TYR A 77 -19.804 15.911 -8.647 1.00 0.00 C
617
+ ATOM 616 CB TYR A 77 -20.344 13.524 -9.169 1.00 0.00 C
618
+ ATOM 617 O TYR A 77 -19.648 16.672 -9.605 1.00 0.00 O
619
+ ATOM 618 CG TYR A 77 -21.256 12.349 -8.919 1.00 0.00 C
620
+ ATOM 619 CD1 TYR A 77 -21.036 11.486 -7.848 1.00 0.00 C
621
+ ATOM 620 CD2 TYR A 77 -22.339 12.096 -9.755 1.00 0.00 C
622
+ ATOM 621 CE1 TYR A 77 -21.873 10.400 -7.615 1.00 0.00 C
623
+ ATOM 622 CE2 TYR A 77 -23.182 11.013 -9.532 1.00 0.00 C
624
+ ATOM 623 OH TYR A 77 -23.774 9.098 -8.235 1.00 0.00 O
625
+ ATOM 624 CZ TYR A 77 -22.942 10.172 -8.461 1.00 0.00 C
626
+ ATOM 625 N LYS A 78 -19.129 15.915 -7.541 1.00 0.00 N
627
+ ATOM 626 CA LYS A 78 -17.846 16.603 -7.441 1.00 0.00 C
628
+ ATOM 627 C LYS A 78 -16.684 15.616 -7.515 1.00 0.00 C
629
+ ATOM 628 CB LYS A 78 -17.768 17.406 -6.142 1.00 0.00 C
630
+ ATOM 629 O LYS A 78 -16.672 14.610 -6.802 1.00 0.00 O
631
+ ATOM 630 CG LYS A 78 -16.502 18.240 -6.005 1.00 0.00 C
632
+ ATOM 631 CD LYS A 78 -16.516 19.073 -4.728 1.00 0.00 C
633
+ ATOM 632 CE LYS A 78 -15.252 19.911 -4.592 1.00 0.00 C
634
+ ATOM 633 NZ LYS A 78 -15.277 20.753 -3.359 1.00 0.00 N
635
+ ATOM 634 N LEU A 79 -15.799 15.962 -8.402 1.00 0.00 N
636
+ ATOM 635 CA LEU A 79 -14.610 15.136 -8.580 1.00 0.00 C
637
+ ATOM 636 C LEU A 79 -13.480 15.606 -7.669 1.00 0.00 C
638
+ ATOM 637 CB LEU A 79 -14.149 15.165 -10.039 1.00 0.00 C
639
+ ATOM 638 O LEU A 79 -13.123 16.786 -7.675 1.00 0.00 O
640
+ ATOM 639 CG LEU A 79 -12.857 14.409 -10.358 1.00 0.00 C
641
+ ATOM 640 CD1 LEU A 79 -13.045 12.915 -10.121 1.00 0.00 C
642
+ ATOM 641 CD2 LEU A 79 -12.422 14.677 -11.794 1.00 0.00 C
643
+ ATOM 642 N LYS A 80 -12.974 14.743 -6.878 1.00 0.00 N
644
+ ATOM 643 CA LYS A 80 -11.781 14.995 -6.076 1.00 0.00 C
645
+ ATOM 644 C LYS A 80 -10.635 14.076 -6.491 1.00 0.00 C
646
+ ATOM 645 CB LYS A 80 -12.086 14.812 -4.588 1.00 0.00 C
647
+ ATOM 646 O LYS A 80 -10.782 12.853 -6.492 1.00 0.00 O
648
+ ATOM 647 CG LYS A 80 -10.919 15.146 -3.671 1.00 0.00 C
649
+ ATOM 648 CD LYS A 80 -11.271 14.906 -2.209 1.00 0.00 C
650
+ ATOM 649 CE LYS A 80 -10.077 15.153 -1.298 1.00 0.00 C
651
+ ATOM 650 NZ LYS A 80 -10.403 14.874 0.133 1.00 0.00 N
652
+ ATOM 651 N LYS A 81 -9.527 14.647 -6.742 1.00 0.00 N
653
+ ATOM 652 CA LYS A 81 -8.347 13.903 -7.174 1.00 0.00 C
654
+ ATOM 653 C LYS A 81 -7.294 13.852 -6.072 1.00 0.00 C
655
+ ATOM 654 CB LYS A 81 -7.752 14.527 -8.438 1.00 0.00 C
656
+ ATOM 655 O LYS A 81 -7.083 14.837 -5.361 1.00 0.00 O
657
+ ATOM 656 CG LYS A 81 -8.708 14.557 -9.622 1.00 0.00 C
658
+ ATOM 657 CD LYS A 81 -8.101 15.292 -10.811 1.00 0.00 C
659
+ ATOM 658 CE LYS A 81 -9.122 15.497 -11.921 1.00 0.00 C
660
+ ATOM 659 NZ LYS A 81 -8.561 16.302 -13.048 1.00 0.00 N
661
+ ATOM 660 N SER A 82 -6.655 12.678 -6.023 1.00 0.00 N
662
+ ATOM 661 CA SER A 82 -5.619 12.532 -5.005 1.00 0.00 C
663
+ ATOM 662 C SER A 82 -4.630 11.432 -5.377 1.00 0.00 C
664
+ ATOM 663 CB SER A 82 -6.244 12.229 -3.643 1.00 0.00 C
665
+ ATOM 664 O SER A 82 -4.918 10.596 -6.237 1.00 0.00 O
666
+ ATOM 665 OG SER A 82 -6.852 10.949 -3.643 1.00 0.00 O
667
+ ATOM 666 N THR A 83 -3.485 11.486 -4.858 1.00 0.00 N
668
+ ATOM 667 CA THR A 83 -2.537 10.377 -4.841 1.00 0.00 C
669
+ ATOM 668 C THR A 83 -2.424 9.783 -3.439 1.00 0.00 C
670
+ ATOM 669 CB THR A 83 -1.146 10.824 -5.325 1.00 0.00 C
671
+ ATOM 670 O THR A 83 -2.041 10.477 -2.496 1.00 0.00 O
672
+ ATOM 671 CG2 THR A 83 -0.177 9.646 -5.376 1.00 0.00 C
673
+ ATOM 672 OG1 THR A 83 -1.261 11.389 -6.638 1.00 0.00 O
674
+ ATOM 673 N ASN A 84 -2.878 8.610 -3.337 1.00 0.00 N
675
+ ATOM 674 CA ASN A 84 -2.972 7.992 -2.019 1.00 0.00 C
676
+ ATOM 675 C ASN A 84 -2.879 6.471 -2.105 1.00 0.00 C
677
+ ATOM 676 CB ASN A 84 -4.269 8.406 -1.322 1.00 0.00 C
678
+ ATOM 677 O ASN A 84 -2.978 5.900 -3.193 1.00 0.00 O
679
+ ATOM 678 CG ASN A 84 -4.100 8.580 0.173 1.00 0.00 C
680
+ ATOM 679 ND2 ASN A 84 -4.732 9.608 0.727 1.00 0.00 N
681
+ ATOM 680 OD1 ASN A 84 -3.404 7.798 0.827 1.00 0.00 O
682
+ ATOM 681 N LYS A 85 -2.687 5.821 -0.915 1.00 0.00 N
683
+ ATOM 682 CA LYS A 85 -2.915 4.386 -0.771 1.00 0.00 C
684
+ ATOM 683 C LYS A 85 -4.399 4.079 -0.596 1.00 0.00 C
685
+ ATOM 684 CB LYS A 85 -2.121 3.832 0.413 1.00 0.00 C
686
+ ATOM 685 O LYS A 85 -5.177 4.954 -0.209 1.00 0.00 O
687
+ ATOM 686 CG LYS A 85 -0.613 3.973 0.268 1.00 0.00 C
688
+ ATOM 687 CD LYS A 85 0.118 3.437 1.492 1.00 0.00 C
689
+ ATOM 688 CE LYS A 85 1.621 3.658 1.387 1.00 0.00 C
690
+ ATOM 689 NZ LYS A 85 2.337 3.187 2.611 1.00 0.00 N
691
+ ATOM 690 N PHE A 86 -4.822 2.905 -0.922 1.00 0.00 N
692
+ ATOM 691 CA PHE A 86 -6.204 2.486 -0.725 1.00 0.00 C
693
+ ATOM 692 C PHE A 86 -6.267 1.050 -0.219 1.00 0.00 C
694
+ ATOM 693 CB PHE A 86 -6.999 2.620 -2.027 1.00 0.00 C
695
+ ATOM 694 O PHE A 86 -5.294 0.302 -0.334 1.00 0.00 O
696
+ ATOM 695 CG PHE A 86 -6.457 1.787 -3.157 1.00 0.00 C
697
+ ATOM 696 CD1 PHE A 86 -5.560 2.329 -4.069 1.00 0.00 C
698
+ ATOM 697 CD2 PHE A 86 -6.845 0.462 -3.307 1.00 0.00 C
699
+ ATOM 698 CE1 PHE A 86 -5.056 1.561 -5.116 1.00 0.00 C
700
+ ATOM 699 CE2 PHE A 86 -6.346 -0.312 -4.351 1.00 0.00 C
701
+ ATOM 700 CZ PHE A 86 -5.452 0.240 -5.255 1.00 0.00 C
702
+ ATOM 701 N CYS A 87 -7.282 0.782 0.411 1.00 0.00 N
703
+ ATOM 702 CA CYS A 87 -7.549 -0.522 1.007 1.00 0.00 C
704
+ ATOM 703 C CYS A 87 -8.605 -1.279 0.211 1.00 0.00 C
705
+ ATOM 704 CB CYS A 87 -8.004 -0.366 2.457 1.00 0.00 C
706
+ ATOM 705 O CYS A 87 -9.650 -0.721 -0.128 1.00 0.00 O
707
+ ATOM 706 SG CYS A 87 -8.221 -1.935 3.325 1.00 0.00 S
708
+ ATOM 707 N VAL A 88 -8.338 -2.532 -0.111 1.00 0.00 N
709
+ ATOM 708 CA VAL A 88 -9.280 -3.408 -0.799 1.00 0.00 C
710
+ ATOM 709 C VAL A 88 -9.452 -4.704 -0.009 1.00 0.00 C
711
+ ATOM 710 CB VAL A 88 -8.815 -3.720 -2.240 1.00 0.00 C
712
+ ATOM 711 O VAL A 88 -8.586 -5.073 0.787 1.00 0.00 O
713
+ ATOM 712 CG1 VAL A 88 -8.772 -2.446 -3.081 1.00 0.00 C
714
+ ATOM 713 CG2 VAL A 88 -7.446 -4.399 -2.223 1.00 0.00 C
715
+ ATOM 714 N ASN A 89 -10.553 -5.321 -0.194 1.00 0.00 N
716
+ ATOM 715 CA ASN A 89 -10.753 -6.699 0.242 1.00 0.00 C
717
+ ATOM 716 C ASN A 89 -10.357 -7.694 -0.845 1.00 0.00 C
718
+ ATOM 717 CB ASN A 89 -12.207 -6.922 0.664 1.00 0.00 C
719
+ ATOM 718 O ASN A 89 -10.821 -7.595 -1.982 1.00 0.00 O
720
+ ATOM 719 CG ASN A 89 -12.456 -8.328 1.175 1.00 0.00 C
721
+ ATOM 720 ND2 ASN A 89 -12.125 -8.567 2.438 1.00 0.00 N
722
+ ATOM 721 OD1 ASN A 89 -12.942 -9.191 0.440 1.00 0.00 O
723
+ ATOM 722 N CYS A 90 -9.480 -8.566 -0.436 1.00 0.00 N
724
+ ATOM 723 CA CYS A 90 -8.969 -9.574 -1.358 1.00 0.00 C
725
+ ATOM 724 C CYS A 90 -9.618 -10.928 -1.100 1.00 0.00 C
726
+ ATOM 725 CB CYS A 90 -7.451 -9.694 -1.234 1.00 0.00 C
727
+ ATOM 726 O CYS A 90 -9.856 -11.298 0.051 1.00 0.00 O
728
+ ATOM 727 SG CYS A 90 -6.563 -8.182 -1.670 1.00 0.00 S
729
+ ATOM 728 N ALA A 91 -9.964 -11.576 -2.192 1.00 0.00 N
730
+ ATOM 729 CA ALA A 91 -10.393 -12.972 -2.155 1.00 0.00 C
731
+ ATOM 730 C ALA A 91 -9.991 -13.703 -3.432 1.00 0.00 C
732
+ ATOM 731 CB ALA A 91 -11.903 -13.058 -1.948 1.00 0.00 C
733
+ ATOM 732 O ALA A 91 -10.132 -13.165 -4.533 1.00 0.00 O
734
+ ATOM 733 N ASN A 92 -9.367 -14.902 -3.222 1.00 0.00 N
735
+ ATOM 734 CA ASN A 92 -8.963 -15.746 -4.342 1.00 0.00 C
736
+ ATOM 735 C ASN A 92 -8.024 -15.007 -5.292 1.00 0.00 C
737
+ ATOM 736 CB ASN A 92 -10.191 -16.255 -5.100 1.00 0.00 C
738
+ ATOM 737 O ASN A 92 -8.228 -15.019 -6.507 1.00 0.00 O
739
+ ATOM 738 CG ASN A 92 -11.038 -17.201 -4.271 1.00 0.00 C
740
+ ATOM 739 ND2 ASN A 92 -12.352 -17.127 -4.444 1.00 0.00 N
741
+ ATOM 740 OD1 ASN A 92 -10.515 -17.991 -3.481 1.00 0.00 O
742
+ ATOM 741 N GLN A 93 -7.095 -14.203 -4.748 1.00 0.00 N
743
+ ATOM 742 CA GLN A 93 -5.958 -13.566 -5.404 1.00 0.00 C
744
+ ATOM 743 C GLN A 93 -6.397 -12.338 -6.196 1.00 0.00 C
745
+ ATOM 744 CB GLN A 93 -5.246 -14.557 -6.326 1.00 0.00 C
746
+ ATOM 745 O GLN A 93 -5.691 -11.892 -7.102 1.00 0.00 O
747
+ ATOM 746 CG GLN A 93 -4.682 -15.773 -5.603 1.00 0.00 C
748
+ ATOM 747 CD GLN A 93 -3.806 -16.633 -6.495 1.00 0.00 C
749
+ ATOM 748 NE2 GLN A 93 -4.110 -17.925 -6.556 1.00 0.00 N
750
+ ATOM 749 OE1 GLN A 93 -2.865 -16.140 -7.124 1.00 0.00 O
751
+ ATOM 750 N ALA A 94 -7.545 -11.840 -5.912 1.00 0.00 N
752
+ ATOM 751 CA ALA A 94 -8.027 -10.671 -6.644 1.00 0.00 C
753
+ ATOM 752 C ALA A 94 -8.792 -9.725 -5.722 1.00 0.00 C
754
+ ATOM 753 CB ALA A 94 -8.911 -11.102 -7.812 1.00 0.00 C
755
+ ATOM 754 O ALA A 94 -9.438 -10.166 -4.768 1.00 0.00 O
756
+ ATOM 755 N PRO A 95 -8.751 -8.386 -5.956 1.00 0.00 N
757
+ ATOM 756 CA PRO A 95 -9.618 -7.435 -5.256 1.00 0.00 C
758
+ ATOM 757 C PRO A 95 -11.097 -7.641 -5.575 1.00 0.00 C
759
+ ATOM 758 CB PRO A 95 -9.133 -6.075 -5.766 1.00 0.00 C
760
+ ATOM 759 O PRO A 95 -11.467 -7.787 -6.743 1.00 0.00 O
761
+ ATOM 760 CG PRO A 95 -7.768 -6.337 -6.312 1.00 0.00 C
762
+ ATOM 761 CD PRO A 95 -7.742 -7.724 -6.887 1.00 0.00 C
763
+ ATOM 762 N VAL A 96 -11.957 -7.646 -4.535 1.00 0.00 N
764
+ ATOM 763 CA VAL A 96 -13.382 -7.882 -4.742 1.00 0.00 C
765
+ ATOM 764 C VAL A 96 -14.191 -6.755 -4.105 1.00 0.00 C
766
+ ATOM 765 CB VAL A 96 -13.821 -9.246 -4.164 1.00 0.00 C
767
+ ATOM 766 O VAL A 96 -15.394 -6.631 -4.349 1.00 0.00 O
768
+ ATOM 767 CG1 VAL A 96 -13.148 -10.393 -4.915 1.00 0.00 C
769
+ ATOM 768 CG2 VAL A 96 -13.502 -9.320 -2.672 1.00 0.00 C
770
+ ATOM 769 N HIS A 97 -13.539 -5.941 -3.321 1.00 0.00 N
771
+ ATOM 770 CA HIS A 97 -14.247 -4.833 -2.691 1.00 0.00 C
772
+ ATOM 771 C HIS A 97 -13.297 -3.687 -2.362 1.00 0.00 C
773
+ ATOM 772 CB HIS A 97 -14.959 -5.305 -1.422 1.00 0.00 C
774
+ ATOM 773 O HIS A 97 -12.205 -3.911 -1.833 1.00 0.00 O
775
+ ATOM 774 CG HIS A 97 -15.804 -4.251 -0.781 1.00 0.00 C
776
+ ATOM 775 CD2 HIS A 97 -15.652 -3.574 0.382 1.00 0.00 C
777
+ ATOM 776 ND1 HIS A 97 -16.971 -3.786 -1.348 1.00 0.00 N
778
+ ATOM 777 CE1 HIS A 97 -17.500 -2.865 -0.560 1.00 0.00 C
779
+ ATOM 778 NE2 HIS A 97 -16.718 -2.718 0.497 1.00 0.00 N
780
+ ATOM 779 N PHE A 98 -13.687 -2.497 -2.732 1.00 0.00 N
781
+ ATOM 780 CA PHE A 98 -12.965 -1.290 -2.350 1.00 0.00 C
782
+ ATOM 781 C PHE A 98 -13.340 -0.859 -0.937 1.00 0.00 C
783
+ ATOM 782 CB PHE A 98 -13.251 -0.154 -3.338 1.00 0.00 C
784
+ ATOM 783 O PHE A 98 -14.490 -0.496 -0.678 1.00 0.00 O
785
+ ATOM 784 CG PHE A 98 -12.340 1.033 -3.178 1.00 0.00 C
786
+ ATOM 785 CD1 PHE A 98 -11.150 1.114 -3.892 1.00 0.00 C
787
+ ATOM 786 CD2 PHE A 98 -12.674 2.068 -2.315 1.00 0.00 C
788
+ ATOM 787 CE1 PHE A 98 -10.305 2.212 -3.747 1.00 0.00 C
789
+ ATOM 788 CE2 PHE A 98 -11.834 3.168 -2.164 1.00 0.00 C
790
+ ATOM 789 CZ PHE A 98 -10.650 3.237 -2.881 1.00 0.00 C
791
+ ATOM 790 N VAL A 99 -12.455 -0.875 0.056 1.00 0.00 N
792
+ ATOM 791 CA VAL A 99 -12.751 -0.672 1.471 1.00 0.00 C
793
+ ATOM 792 C VAL A 99 -12.645 0.813 1.812 1.00 0.00 C
794
+ ATOM 793 CB VAL A 99 -11.803 -1.495 2.372 1.00 0.00 C
795
+ ATOM 794 O VAL A 99 -13.521 1.367 2.480 1.00 0.00 O
796
+ ATOM 795 CG1 VAL A 99 -12.054 -1.183 3.846 1.00 0.00 C
797
+ ATOM 796 CG2 VAL A 99 -11.974 -2.988 2.102 1.00 0.00 C
798
+ ATOM 797 N GLY A 100 -11.531 1.445 1.306 1.00 0.00 N
799
+ ATOM 798 CA GLY A 100 -11.359 2.854 1.618 1.00 0.00 C
800
+ ATOM 799 C GLY A 100 -10.022 3.407 1.161 1.00 0.00 C
801
+ ATOM 800 O GLY A 100 -9.203 2.678 0.598 1.00 0.00 O
802
+ ATOM 801 N VAL A 101 -9.844 4.717 1.419 1.00 0.00 N
803
+ ATOM 802 CA VAL A 101 -8.644 5.434 1.000 1.00 0.00 C
804
+ ATOM 803 C VAL A 101 -7.741 5.677 2.206 1.00 0.00 C
805
+ ATOM 804 CB VAL A 101 -8.994 6.775 0.317 1.00 0.00 C
806
+ ATOM 805 O VAL A 101 -8.204 6.123 3.258 1.00 0.00 O
807
+ ATOM 806 CG1 VAL A 101 -7.724 7.554 -0.023 1.00 0.00 C
808
+ ATOM 807 CG2 VAL A 101 -9.828 6.532 -0.939 1.00 0.00 C
809
+ ATOM 808 N GLY A 102 -6.465 5.301 2.151 1.00 0.00 N
810
+ ATOM 809 CA GLY A 102 -5.445 5.671 3.118 1.00 0.00 C
811
+ ATOM 810 C GLY A 102 -5.285 4.657 4.234 1.00 0.00 C
812
+ ATOM 811 O GLY A 102 -4.209 4.542 4.826 1.00 0.00 O
813
+ ATOM 812 N SER A 103 -6.309 3.906 4.518 1.00 0.00 N
814
+ ATOM 813 CA SER A 103 -6.237 2.941 5.610 1.00 0.00 C
815
+ ATOM 814 C SER A 103 -7.264 1.828 5.433 1.00 0.00 C
816
+ ATOM 815 CB SER A 103 -6.453 3.636 6.956 1.00 0.00 C
817
+ ATOM 816 O SER A 103 -8.211 1.968 4.656 1.00 0.00 O
818
+ ATOM 817 OG SER A 103 -7.764 4.167 7.042 1.00 0.00 O
819
+ ATOM 818 N CYS A 104 -7.062 0.642 6.130 1.00 0.00 N
820
+ ATOM 819 CA CYS A 104 -8.037 -0.443 6.171 1.00 0.00 C
821
+ ATOM 820 C CYS A 104 -8.906 -0.349 7.419 1.00 0.00 C
822
+ ATOM 821 CB CYS A 104 -7.332 -1.798 6.129 1.00 0.00 C
823
+ ATOM 822 O CYS A 104 -8.443 0.097 8.471 1.00 0.00 O
824
+ ATOM 823 SG CYS A 104 -6.608 -2.193 4.522 1.00 0.00 S
825
+ ATOM 824 OXT CYS A 104 -6.806 0.911 9.549 1.00 0.00 O
826
+ TER 825 CYS A 104
827
+ CONECT 164 551
828
+ CONECT 252 603
829
+ CONECT 399 727
830
+ CONECT 551 164
831
+ CONECT 603 252
832
+ CONECT 706 823
833
+ CONECT 727 399
834
+ CONECT 823 706
835
+ END
2gmk/2gmk_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2gvj/2gvj_ligand.mol2 ADDED
@@ -0,0 +1,134 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2gvj_ligand
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+ 58 60 1 0 0
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+ SMALL
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+
11
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12
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17
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+ 17 CAN 9.9790 -5.9430 45.1800 C.3 1 DGB -0.0329
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+ 46 H17 8.5857 -5.1765 46.6339 H 1 DGB 0.0266
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70
+ 58 H29 8.8678 -10.4518 38.5568 H 1 DGB 0.0857
71
+ @<TRIPOS>BOND
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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+ @<TRIPOS>SUBSTRUCTURE
133
+ 1 DGB 1
134
+
2gvj/2gvj_ligand.sdf ADDED
@@ -0,0 +1,124 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2gvj_ligand
2
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3
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4
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+ 29 58 1 0 0 0
123
+ M END
124
+ $$$$