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Add batch 86

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  1. 1a0q/1a0q_ligand.mol2 +102 -0
  2. 1a0q/1a0q_ligand.sdf +96 -0
  3. 1a0q/1a0q_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1a0q/1a0q_protein_processed_fix.pdb +0 -0
  5. 1fv9/1fv9_ligand.mol2 +53 -0
  6. 1fv9/1fv9_ligand.sdf +41 -0
  7. 1fv9/1fv9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1fv9/1fv9_protein_processed_fix.pdb +0 -0
  9. 1h39/1h39_ligand.mol2 +138 -0
  10. 1h39/1h39_ligand.sdf +128 -0
  11. 1h39/1h39_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1h39/1h39_protein_processed_fix.pdb +0 -0
  13. 1jj9/1jj9_ligand.mol2 +110 -0
  14. 1jj9/1jj9_ligand.sdf +100 -0
  15. 1jj9/1jj9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1jj9/1jj9_protein_processed_fix.pdb +0 -0
  17. 1nju/1nju_ligand.mol2 +246 -0
  18. 1nju/1nju_ligand.sdf +236 -0
  19. 1nju/1nju_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1nju/1nju_protein_processed_fix.pdb +0 -0
  21. 1qk3/1qk3_ligand.mol2 +90 -0
  22. 1qk3/1qk3_ligand.sdf +84 -0
  23. 1qk3/1qk3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1qk3/1qk3_protein_processed_fix.pdb +0 -0
  25. 1qwe/1qwe_ligand.mol2 +434 -0
  26. 1qwe/1qwe_ligand.sdf +420 -0
  27. 1qwe/1qwe_protein_esmfold_aligned_tr_fix.pdb +455 -0
  28. 1qwe/1qwe_protein_processed_fix.pdb +877 -0
  29. 1rd4/1rd4_ligand.mol2 +139 -0
  30. 1rd4/1rd4_ligand.sdf +129 -0
  31. 1rd4/1rd4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1rd4/1rd4_protein_processed_fix.pdb +0 -0
  33. 1uyh/1uyh_ligand.mol2 +114 -0
  34. 1uyh/1uyh_ligand.sdf +104 -0
  35. 1uyh/1uyh_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1uyh/1uyh_protein_processed_fix.pdb +0 -0
  37. 1xoe/1xoe_ligand.mol2 +106 -0
  38. 1xoe/1xoe_ligand.sdf +98 -0
  39. 1xoe/1xoe_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1xoe/1xoe_protein_processed_fix.pdb +0 -0
  41. 2a2g/2a2g_ligand.mol2 +71 -0
  42. 2a2g/2a2g_ligand.sdf +61 -0
  43. 2a2g/2a2g_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 2a2g/2a2g_protein_processed_fix.pdb +0 -0
  45. 2ihj/2ihj_ligand.mol2 +158 -0
  46. 2ihj/2ihj_ligand.sdf +152 -0
  47. 2ihj/2ihj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 2ihj/2ihj_protein_processed_fix.pdb +0 -0
  49. 2lk1/2lk1_ligand.mol2 +72 -0
  50. 2lk1/2lk1_ligand.sdf +64 -0
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1a0q/1a0q_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1a0q/1a0q_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1fv9/1fv9_ligand.mol2 ADDED
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1fv9/1fv9_protein_processed_fix.pdb ADDED
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420
+ $$$$
1qwe/1qwe_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,455 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N THR A 1 51.555 6.939 11.487 1.00 0.00 N
3
+ ATOM 2 CA THR A 1 50.561 6.768 10.433 1.00 0.00 C
4
+ ATOM 3 C THR A 1 50.928 7.593 9.203 1.00 0.00 C
5
+ ATOM 4 CB THR A 1 49.156 7.167 10.922 1.00 0.00 C
6
+ ATOM 5 O THR A 1 51.388 8.730 9.326 1.00 0.00 O
7
+ ATOM 6 CG2 THR A 1 48.098 6.854 9.869 1.00 0.00 C
8
+ ATOM 7 OG1 THR A 1 48.850 6.444 12.121 1.00 0.00 O
9
+ ATOM 8 N PHE A 2 50.860 7.009 7.910 1.00 0.00 N
10
+ ATOM 9 CA PHE A 2 51.130 7.606 6.607 1.00 0.00 C
11
+ ATOM 10 C PHE A 2 49.867 7.638 5.754 1.00 0.00 C
12
+ ATOM 11 CB PHE A 2 52.235 6.832 5.880 1.00 0.00 C
13
+ ATOM 12 O PHE A 2 48.940 6.858 5.979 1.00 0.00 O
14
+ ATOM 13 CG PHE A 2 53.607 7.045 6.459 1.00 0.00 C
15
+ ATOM 14 CD1 PHE A 2 54.538 7.841 5.804 1.00 0.00 C
16
+ ATOM 15 CD2 PHE A 2 53.967 6.448 7.661 1.00 0.00 C
17
+ ATOM 16 CE1 PHE A 2 55.809 8.040 6.338 1.00 0.00 C
18
+ ATOM 17 CE2 PHE A 2 55.235 6.642 8.201 1.00 0.00 C
19
+ ATOM 18 CZ PHE A 2 56.154 7.438 7.537 1.00 0.00 C
20
+ ATOM 19 N VAL A 3 49.649 8.661 4.858 1.00 0.00 N
21
+ ATOM 20 CA VAL A 3 48.518 8.741 3.940 1.00 0.00 C
22
+ ATOM 21 C VAL A 3 49.002 8.550 2.505 1.00 0.00 C
23
+ ATOM 22 CB VAL A 3 47.771 10.087 4.076 1.00 0.00 C
24
+ ATOM 23 O VAL A 3 50.040 9.090 2.116 1.00 0.00 O
25
+ ATOM 24 CG1 VAL A 3 48.668 11.248 3.646 1.00 0.00 C
26
+ ATOM 25 CG2 VAL A 3 46.484 10.068 3.253 1.00 0.00 C
27
+ ATOM 26 N ALA A 4 48.249 7.726 1.710 1.00 0.00 N
28
+ ATOM 27 CA ALA A 4 48.537 7.495 0.297 1.00 0.00 C
29
+ ATOM 28 C ALA A 4 48.303 8.759 -0.525 1.00 0.00 C
30
+ ATOM 29 CB ALA A 4 47.683 6.350 -0.239 1.00 0.00 C
31
+ ATOM 30 O ALA A 4 47.238 9.375 -0.439 1.00 0.00 O
32
+ ATOM 31 N LEU A 5 49.290 9.202 -1.257 1.00 0.00 N
33
+ ATOM 32 CA LEU A 5 49.185 10.375 -2.118 1.00 0.00 C
34
+ ATOM 33 C LEU A 5 48.621 9.997 -3.484 1.00 0.00 C
35
+ ATOM 34 CB LEU A 5 50.553 11.041 -2.285 1.00 0.00 C
36
+ ATOM 35 O LEU A 5 48.056 10.842 -4.182 1.00 0.00 O
37
+ ATOM 36 CG LEU A 5 51.204 11.581 -1.010 1.00 0.00 C
38
+ ATOM 37 CD1 LEU A 5 52.610 12.089 -1.308 1.00 0.00 C
39
+ ATOM 38 CD2 LEU A 5 50.348 12.686 -0.399 1.00 0.00 C
40
+ ATOM 39 N TYR A 6 48.783 8.747 -4.022 1.00 0.00 N
41
+ ATOM 40 CA TYR A 6 48.368 8.212 -5.314 1.00 0.00 C
42
+ ATOM 41 C TYR A 6 47.761 6.823 -5.160 1.00 0.00 C
43
+ ATOM 42 CB TYR A 6 49.556 8.157 -6.279 1.00 0.00 C
44
+ ATOM 43 O TYR A 6 48.019 6.131 -4.171 1.00 0.00 O
45
+ ATOM 44 CG TYR A 6 50.291 9.469 -6.413 1.00 0.00 C
46
+ ATOM 45 CD1 TYR A 6 49.768 10.508 -7.181 1.00 0.00 C
47
+ ATOM 46 CD2 TYR A 6 51.508 9.674 -5.773 1.00 0.00 C
48
+ ATOM 47 CE1 TYR A 6 50.441 11.718 -7.309 1.00 0.00 C
49
+ ATOM 48 CE2 TYR A 6 52.191 10.880 -5.893 1.00 0.00 C
50
+ ATOM 49 OH TYR A 6 52.321 13.090 -6.785 1.00 0.00 O
51
+ ATOM 50 CZ TYR A 6 51.650 11.895 -6.661 1.00 0.00 C
52
+ ATOM 51 N ASP A 7 46.998 6.429 -6.117 1.00 0.00 N
53
+ ATOM 52 CA ASP A 7 46.636 5.024 -6.274 1.00 0.00 C
54
+ ATOM 53 C ASP A 7 47.861 4.173 -6.603 1.00 0.00 C
55
+ ATOM 54 CB ASP A 7 45.574 4.861 -7.364 1.00 0.00 C
56
+ ATOM 55 O ASP A 7 48.782 4.638 -7.278 1.00 0.00 O
57
+ ATOM 56 CG ASP A 7 44.237 5.472 -6.986 1.00 0.00 C
58
+ ATOM 57 OD1 ASP A 7 44.061 5.880 -5.818 1.00 0.00 O
59
+ ATOM 58 OD2 ASP A 7 43.349 5.544 -7.864 1.00 0.00 O
60
+ ATOM 59 N TYR A 8 47.836 2.962 -6.115 1.00 0.00 N
61
+ ATOM 60 CA TYR A 8 48.873 2.010 -6.497 1.00 0.00 C
62
+ ATOM 61 C TYR A 8 48.285 0.621 -6.713 1.00 0.00 C
63
+ ATOM 62 CB TYR A 8 49.970 1.953 -5.429 1.00 0.00 C
64
+ ATOM 63 O TYR A 8 47.636 0.069 -5.821 1.00 0.00 O
65
+ ATOM 64 CG TYR A 8 51.136 1.072 -5.804 1.00 0.00 C
66
+ ATOM 65 CD1 TYR A 8 52.080 1.491 -6.740 1.00 0.00 C
67
+ ATOM 66 CD2 TYR A 8 51.297 -0.183 -5.225 1.00 0.00 C
68
+ ATOM 67 CE1 TYR A 8 53.156 0.682 -7.089 1.00 0.00 C
69
+ ATOM 68 CE2 TYR A 8 52.369 -1.000 -5.567 1.00 0.00 C
70
+ ATOM 69 OH TYR A 8 54.354 -1.366 -6.841 1.00 0.00 O
71
+ ATOM 70 CZ TYR A 8 53.291 -0.560 -6.498 1.00 0.00 C
72
+ ATOM 71 N GLU A 9 48.446 0.053 -7.763 1.00 0.00 N
73
+ ATOM 72 CA GLU A 9 48.046 -1.316 -8.077 1.00 0.00 C
74
+ ATOM 73 C GLU A 9 49.225 -2.276 -7.962 1.00 0.00 C
75
+ ATOM 74 CB GLU A 9 47.441 -1.390 -9.481 1.00 0.00 C
76
+ ATOM 75 O GLU A 9 50.275 -2.053 -8.570 1.00 0.00 O
77
+ ATOM 76 CG GLU A 9 46.779 -2.724 -9.797 1.00 0.00 C
78
+ ATOM 77 CD GLU A 9 46.026 -2.723 -11.118 1.00 0.00 C
79
+ ATOM 78 OE1 GLU A 9 45.958 -1.661 -11.776 1.00 0.00 O
80
+ ATOM 79 OE2 GLU A 9 45.501 -3.793 -11.497 1.00 0.00 O
81
+ ATOM 80 N SER A 10 49.078 -3.294 -7.164 1.00 0.00 N
82
+ ATOM 81 CA SER A 10 50.126 -4.281 -6.932 1.00 0.00 C
83
+ ATOM 82 C SER A 10 50.576 -4.927 -8.238 1.00 0.00 C
84
+ ATOM 83 CB SER A 10 49.644 -5.359 -5.961 1.00 0.00 C
85
+ ATOM 84 O SER A 10 49.753 -5.213 -9.111 1.00 0.00 O
86
+ ATOM 85 OG SER A 10 48.759 -6.258 -6.606 1.00 0.00 O
87
+ ATOM 86 N ARG A 11 51.937 -5.102 -8.418 1.00 0.00 N
88
+ ATOM 87 CA ARG A 11 52.532 -5.719 -9.598 1.00 0.00 C
89
+ ATOM 88 C ARG A 11 53.096 -7.097 -9.270 1.00 0.00 C
90
+ ATOM 89 CB ARG A 11 53.633 -4.827 -10.176 1.00 0.00 C
91
+ ATOM 90 O ARG A 11 53.476 -7.849 -10.170 1.00 0.00 O
92
+ ATOM 91 CG ARG A 11 53.137 -3.475 -10.664 1.00 0.00 C
93
+ ATOM 92 CD ARG A 11 54.276 -2.613 -11.192 1.00 0.00 C
94
+ ATOM 93 NE ARG A 11 53.817 -1.273 -11.548 1.00 0.00 N
95
+ ATOM 94 NH1 ARG A 11 55.918 -0.471 -12.076 1.00 0.00 N
96
+ ATOM 95 NH2 ARG A 11 54.085 0.895 -12.257 1.00 0.00 N
97
+ ATOM 96 CZ ARG A 11 54.608 -0.286 -11.959 1.00 0.00 C
98
+ ATOM 97 N THR A 12 53.222 -7.458 -8.020 1.00 0.00 N
99
+ ATOM 98 CA THR A 12 53.686 -8.753 -7.534 1.00 0.00 C
100
+ ATOM 99 C THR A 12 52.819 -9.237 -6.374 1.00 0.00 C
101
+ ATOM 100 CB THR A 12 55.157 -8.688 -7.086 1.00 0.00 C
102
+ ATOM 101 O THR A 12 52.026 -8.470 -5.823 1.00 0.00 O
103
+ ATOM 102 CG2 THR A 12 56.008 -7.930 -8.101 1.00 0.00 C
104
+ ATOM 103 OG1 THR A 12 55.237 -8.021 -5.820 1.00 0.00 O
105
+ ATOM 104 N GLU A 13 52.916 -10.487 -6.044 1.00 0.00 N
106
+ ATOM 105 CA GLU A 13 52.119 -11.062 -4.965 1.00 0.00 C
107
+ ATOM 106 C GLU A 13 52.465 -10.422 -3.623 1.00 0.00 C
108
+ ATOM 107 CB GLU A 13 52.323 -12.577 -4.893 1.00 0.00 C
109
+ ATOM 108 O GLU A 13 51.673 -10.477 -2.680 1.00 0.00 O
110
+ ATOM 109 CG GLU A 13 51.704 -13.337 -6.057 1.00 0.00 C
111
+ ATOM 110 CD GLU A 13 51.793 -14.847 -5.903 1.00 0.00 C
112
+ ATOM 111 OE1 GLU A 13 52.392 -15.321 -4.911 1.00 0.00 O
113
+ ATOM 112 OE2 GLU A 13 51.262 -15.560 -6.782 1.00 0.00 O
114
+ ATOM 113 N THR A 14 53.644 -9.866 -3.462 1.00 0.00 N
115
+ ATOM 114 CA THR A 14 54.043 -9.368 -2.150 1.00 0.00 C
116
+ ATOM 115 C THR A 14 53.709 -7.886 -2.009 1.00 0.00 C
117
+ ATOM 116 CB THR A 14 55.548 -9.584 -1.906 1.00 0.00 C
118
+ ATOM 117 O THR A 14 53.857 -7.311 -0.928 1.00 0.00 O
119
+ ATOM 118 CG2 THR A 14 55.902 -11.067 -1.925 1.00 0.00 C
120
+ ATOM 119 OG1 THR A 14 56.293 -8.913 -2.929 1.00 0.00 O
121
+ ATOM 120 N ASP A 15 53.234 -7.161 -3.110 1.00 0.00 N
122
+ ATOM 121 CA ASP A 15 52.907 -5.740 -3.052 1.00 0.00 C
123
+ ATOM 122 C ASP A 15 51.545 -5.515 -2.398 1.00 0.00 C
124
+ ATOM 123 CB ASP A 15 52.924 -5.127 -4.454 1.00 0.00 C
125
+ ATOM 124 O ASP A 15 50.677 -6.388 -2.446 1.00 0.00 O
126
+ ATOM 125 CG ASP A 15 54.313 -5.093 -5.070 1.00 0.00 C
127
+ ATOM 126 OD1 ASP A 15 55.301 -5.386 -4.362 1.00 0.00 O
128
+ ATOM 127 OD2 ASP A 15 54.419 -4.768 -6.272 1.00 0.00 O
129
+ ATOM 128 N LEU A 16 51.329 -4.464 -1.846 1.00 0.00 N
130
+ ATOM 129 CA LEU A 16 50.054 -3.981 -1.330 1.00 0.00 C
131
+ ATOM 130 C LEU A 16 49.441 -2.950 -2.272 1.00 0.00 C
132
+ ATOM 131 CB LEU A 16 50.235 -3.373 0.063 1.00 0.00 C
133
+ ATOM 132 O LEU A 16 50.085 -1.956 -2.613 1.00 0.00 O
134
+ ATOM 133 CG LEU A 16 48.963 -2.891 0.763 1.00 0.00 C
135
+ ATOM 134 CD1 LEU A 16 48.079 -4.078 1.132 1.00 0.00 C
136
+ ATOM 135 CD2 LEU A 16 49.311 -2.073 2.002 1.00 0.00 C
137
+ ATOM 136 N SER A 17 48.258 -3.202 -2.762 1.00 0.00 N
138
+ ATOM 137 CA SER A 17 47.491 -2.198 -3.492 1.00 0.00 C
139
+ ATOM 138 C SER A 17 46.821 -1.213 -2.540 1.00 0.00 C
140
+ ATOM 139 CB SER A 17 46.434 -2.866 -4.374 1.00 0.00 C
141
+ ATOM 140 O SER A 17 46.390 -1.593 -1.449 1.00 0.00 O
142
+ ATOM 141 OG SER A 17 47.045 -3.640 -5.392 1.00 0.00 O
143
+ ATOM 142 N PHE A 18 46.711 -0.032 -2.843 1.00 0.00 N
144
+ ATOM 143 CA PHE A 18 46.008 0.958 -2.035 1.00 0.00 C
145
+ ATOM 144 C PHE A 18 45.522 2.115 -2.900 1.00 0.00 C
146
+ ATOM 145 CB PHE A 18 46.914 1.482 -0.917 1.00 0.00 C
147
+ ATOM 146 O PHE A 18 46.024 2.324 -4.006 1.00 0.00 O
148
+ ATOM 147 CG PHE A 18 48.251 1.974 -1.400 1.00 0.00 C
149
+ ATOM 148 CD1 PHE A 18 49.367 1.145 -1.364 1.00 0.00 C
150
+ ATOM 149 CD2 PHE A 18 48.394 3.266 -1.890 1.00 0.00 C
151
+ ATOM 150 CE1 PHE A 18 50.607 1.598 -1.810 1.00 0.00 C
152
+ ATOM 151 CE2 PHE A 18 49.630 3.725 -2.338 1.00 0.00 C
153
+ ATOM 152 CZ PHE A 18 50.735 2.890 -2.296 1.00 0.00 C
154
+ ATOM 153 N LYS A 19 44.479 2.807 -2.426 1.00 0.00 N
155
+ ATOM 154 CA LYS A 19 43.867 3.958 -3.085 1.00 0.00 C
156
+ ATOM 155 C LYS A 19 44.344 5.265 -2.459 1.00 0.00 C
157
+ ATOM 156 CB LYS A 19 42.343 3.867 -3.015 1.00 0.00 C
158
+ ATOM 157 O LYS A 19 44.695 5.303 -1.278 1.00 0.00 O
159
+ ATOM 158 CG LYS A 19 41.759 2.669 -3.748 1.00 0.00 C
160
+ ATOM 159 CD LYS A 19 41.924 2.802 -5.256 1.00 0.00 C
161
+ ATOM 160 CE LYS A 19 41.132 1.736 -6.002 1.00 0.00 C
162
+ ATOM 161 NZ LYS A 19 41.353 1.812 -7.477 1.00 0.00 N
163
+ ATOM 162 N LYS A 20 44.387 6.386 -3.230 1.00 0.00 N
164
+ ATOM 163 CA LYS A 20 44.707 7.717 -2.720 1.00 0.00 C
165
+ ATOM 164 C LYS A 20 43.887 8.039 -1.474 1.00 0.00 C
166
+ ATOM 165 CB LYS A 20 44.463 8.776 -3.796 1.00 0.00 C
167
+ ATOM 166 O LYS A 20 42.668 7.853 -1.461 1.00 0.00 O
168
+ ATOM 167 CG LYS A 20 44.804 10.193 -3.358 1.00 0.00 C
169
+ ATOM 168 CD LYS A 20 44.492 11.206 -4.452 1.00 0.00 C
170
+ ATOM 169 CE LYS A 20 44.777 12.631 -3.994 1.00 0.00 C
171
+ ATOM 170 NZ LYS A 20 44.484 13.627 -5.067 1.00 0.00 N
172
+ ATOM 171 N GLY A 21 44.483 8.499 -0.388 1.00 0.00 N
173
+ ATOM 172 CA GLY A 21 43.809 8.906 0.835 1.00 0.00 C
174
+ ATOM 173 C GLY A 21 43.802 7.825 1.900 1.00 0.00 C
175
+ ATOM 174 O GLY A 21 43.472 8.089 3.058 1.00 0.00 O
176
+ ATOM 175 N GLU A 22 43.967 6.621 1.469 1.00 0.00 N
177
+ ATOM 176 CA GLU A 22 43.987 5.545 2.455 1.00 0.00 C
178
+ ATOM 177 C GLU A 22 45.101 5.754 3.478 1.00 0.00 C
179
+ ATOM 178 CB GLU A 22 44.153 4.187 1.767 1.00 0.00 C
180
+ ATOM 179 O GLU A 22 46.167 6.274 3.144 1.00 0.00 O
181
+ ATOM 180 CG GLU A 22 42.901 3.704 1.050 1.00 0.00 C
182
+ ATOM 181 CD GLU A 22 42.925 2.217 0.735 1.00 0.00 C
183
+ ATOM 182 OE1 GLU A 22 43.738 1.482 1.342 1.00 0.00 O
184
+ ATOM 183 OE2 GLU A 22 42.126 1.783 -0.124 1.00 0.00 O
185
+ ATOM 184 N ARG A 23 44.979 5.431 4.789 1.00 0.00 N
186
+ ATOM 185 CA ARG A 23 45.965 5.524 5.861 1.00 0.00 C
187
+ ATOM 186 C ARG A 23 46.741 4.220 6.006 1.00 0.00 C
188
+ ATOM 187 CB ARG A 23 45.288 5.882 7.186 1.00 0.00 C
189
+ ATOM 188 O ARG A 23 46.150 3.138 6.020 1.00 0.00 O
190
+ ATOM 189 CG ARG A 23 44.632 7.253 7.192 1.00 0.00 C
191
+ ATOM 190 CD ARG A 23 43.960 7.551 8.526 1.00 0.00 C
192
+ ATOM 191 NE ARG A 23 44.939 7.730 9.594 1.00 0.00 N
193
+ ATOM 192 NH1 ARG A 23 43.370 7.955 11.275 1.00 0.00 N
194
+ ATOM 193 NH2 ARG A 23 45.606 8.068 11.765 1.00 0.00 N
195
+ ATOM 194 CZ ARG A 23 44.636 7.918 10.876 1.00 0.00 C
196
+ ATOM 195 N LEU A 24 48.038 4.262 6.131 1.00 0.00 N
197
+ ATOM 196 CA LEU A 24 48.949 3.123 6.142 1.00 0.00 C
198
+ ATOM 197 C LEU A 24 49.874 3.178 7.354 1.00 0.00 C
199
+ ATOM 198 CB LEU A 24 49.777 3.088 4.855 1.00 0.00 C
200
+ ATOM 199 O LEU A 24 50.349 4.253 7.729 1.00 0.00 O
201
+ ATOM 200 CG LEU A 24 48.991 3.027 3.544 1.00 0.00 C
202
+ ATOM 201 CD1 LEU A 24 49.898 3.368 2.367 1.00 0.00 C
203
+ ATOM 202 CD2 LEU A 24 48.362 1.651 3.360 1.00 0.00 C
204
+ ATOM 203 N GLN A 25 50.012 2.102 8.084 1.00 0.00 N
205
+ ATOM 204 CA GLN A 25 51.058 1.946 9.089 1.00 0.00 C
206
+ ATOM 205 C GLN A 25 52.287 1.257 8.501 1.00 0.00 C
207
+ ATOM 206 CB GLN A 25 50.536 1.153 10.289 1.00 0.00 C
208
+ ATOM 207 O GLN A 25 52.186 0.161 7.948 1.00 0.00 O
209
+ ATOM 208 CG GLN A 25 51.533 1.044 11.434 1.00 0.00 C
210
+ ATOM 209 CD GLN A 25 50.971 0.305 12.634 1.00 0.00 C
211
+ ATOM 210 NE2 GLN A 25 51.717 0.302 13.733 1.00 0.00 N
212
+ ATOM 211 OE1 GLN A 25 49.873 -0.258 12.574 1.00 0.00 O
213
+ ATOM 212 N ILE A 26 53.468 1.951 8.602 1.00 0.00 N
214
+ ATOM 213 CA ILE A 26 54.738 1.424 8.116 1.00 0.00 C
215
+ ATOM 214 C ILE A 26 55.327 0.464 9.146 1.00 0.00 C
216
+ ATOM 215 CB ILE A 26 55.740 2.561 7.809 1.00 0.00 C
217
+ ATOM 216 O ILE A 26 55.511 0.827 10.310 1.00 0.00 O
218
+ ATOM 217 CG1 ILE A 26 55.116 3.578 6.847 1.00 0.00 C
219
+ ATOM 218 CG2 ILE A 26 57.042 1.992 7.236 1.00 0.00 C
220
+ ATOM 219 CD1 ILE A 26 54.677 2.982 5.516 1.00 0.00 C
221
+ ATOM 220 N VAL A 27 55.408 -0.795 8.856 1.00 0.00 N
222
+ ATOM 221 CA VAL A 27 55.903 -1.857 9.726 1.00 0.00 C
223
+ ATOM 222 C VAL A 27 57.427 -1.926 9.640 1.00 0.00 C
224
+ ATOM 223 CB VAL A 27 55.286 -3.225 9.359 1.00 0.00 C
225
+ ATOM 224 O VAL A 27 58.102 -2.152 10.647 1.00 0.00 O
226
+ ATOM 225 CG1 VAL A 27 55.864 -4.331 10.239 1.00 0.00 C
227
+ ATOM 226 CG2 VAL A 27 53.764 -3.175 9.489 1.00 0.00 C
228
+ ATOM 227 N ASN A 28 58.111 -1.830 8.460 1.00 0.00 N
229
+ ATOM 228 CA ASN A 28 59.548 -1.914 8.221 1.00 0.00 C
230
+ ATOM 229 C ASN A 28 59.975 -1.029 7.053 1.00 0.00 C
231
+ ATOM 230 CB ASN A 28 59.966 -3.364 7.969 1.00 0.00 C
232
+ ATOM 231 O ASN A 28 59.443 -1.153 5.948 1.00 0.00 O
233
+ ATOM 232 CG ASN A 28 61.471 -3.538 7.919 1.00 0.00 C
234
+ ATOM 233 ND2 ASN A 28 61.920 -4.772 7.728 1.00 0.00 N
235
+ ATOM 234 OD1 ASN A 28 62.225 -2.570 8.054 1.00 0.00 O
236
+ ATOM 235 N ASN A 29 60.856 0.016 7.344 1.00 0.00 N
237
+ ATOM 236 CA ASN A 29 61.438 0.914 6.351 1.00 0.00 C
238
+ ATOM 237 C ASN A 29 62.956 0.774 6.291 1.00 0.00 C
239
+ ATOM 238 CB ASN A 29 61.049 2.365 6.645 1.00 0.00 C
240
+ ATOM 239 O ASN A 29 63.654 1.706 5.888 1.00 0.00 O
241
+ ATOM 240 CG ASN A 29 61.582 2.853 7.979 1.00 0.00 C
242
+ ATOM 241 ND2 ASN A 29 61.271 4.097 8.322 1.00 0.00 N
243
+ ATOM 242 OD1 ASN A 29 62.266 2.118 8.694 1.00 0.00 O
244
+ ATOM 243 N THR A 30 63.651 -0.312 6.951 1.00 0.00 N
245
+ ATOM 244 CA THR A 30 65.075 -0.286 7.266 1.00 0.00 C
246
+ ATOM 245 C THR A 30 65.912 -0.438 5.998 1.00 0.00 C
247
+ ATOM 246 CB THR A 30 65.447 -1.398 8.265 1.00 0.00 C
248
+ ATOM 247 O THR A 30 67.024 0.086 5.916 1.00 0.00 O
249
+ ATOM 248 CG2 THR A 30 65.020 -1.028 9.681 1.00 0.00 C
250
+ ATOM 249 OG1 THR A 30 64.793 -2.613 7.883 1.00 0.00 O
251
+ ATOM 250 N GLU A 31 65.385 -0.716 4.786 1.00 0.00 N
252
+ ATOM 251 CA GLU A 31 66.239 -0.832 3.606 1.00 0.00 C
253
+ ATOM 252 C GLU A 31 65.414 -0.813 2.323 1.00 0.00 C
254
+ ATOM 253 CB GLU A 31 67.077 -2.111 3.673 1.00 0.00 C
255
+ ATOM 254 O GLU A 31 64.389 -1.491 2.228 1.00 0.00 O
256
+ ATOM 255 CG GLU A 31 68.269 -2.016 4.614 1.00 0.00 C
257
+ ATOM 256 CD GLU A 31 69.206 -3.211 4.518 1.00 0.00 C
258
+ ATOM 257 OE1 GLU A 31 68.901 -4.163 3.763 1.00 0.00 O
259
+ ATOM 258 OE2 GLU A 31 70.252 -3.195 5.203 1.00 0.00 O
260
+ ATOM 259 N GLY A 32 65.690 0.273 1.528 1.00 0.00 N
261
+ ATOM 260 CA GLY A 32 65.315 0.405 0.129 1.00 0.00 C
262
+ ATOM 261 C GLY A 32 64.071 1.248 -0.079 1.00 0.00 C
263
+ ATOM 262 O GLY A 32 63.701 2.040 0.790 1.00 0.00 O
264
+ ATOM 263 N ASP A 33 63.632 1.419 -1.365 1.00 0.00 N
265
+ ATOM 264 CA ASP A 33 62.542 2.279 -1.816 1.00 0.00 C
266
+ ATOM 265 C ASP A 33 61.185 1.628 -1.556 1.00 0.00 C
267
+ ATOM 266 CB ASP A 33 62.694 2.602 -3.305 1.00 0.00 C
268
+ ATOM 267 O ASP A 33 60.141 2.239 -1.795 1.00 0.00 O
269
+ ATOM 268 CG ASP A 33 63.883 3.498 -3.599 1.00 0.00 C
270
+ ATOM 269 OD1 ASP A 33 64.296 4.274 -2.711 1.00 0.00 O
271
+ ATOM 270 OD2 ASP A 33 64.410 3.430 -4.730 1.00 0.00 O
272
+ ATOM 271 N TRP A 34 61.195 0.393 -1.046 1.00 0.00 N
273
+ ATOM 272 CA TRP A 34 59.949 -0.324 -0.793 1.00 0.00 C
274
+ ATOM 273 C TRP A 34 59.783 -0.620 0.694 1.00 0.00 C
275
+ ATOM 274 CB TRP A 34 59.907 -1.628 -1.594 1.00 0.00 C
276
+ ATOM 275 O TRP A 34 60.671 -1.201 1.320 1.00 0.00 O
277
+ ATOM 276 CG TRP A 34 59.896 -1.430 -3.081 1.00 0.00 C
278
+ ATOM 277 CD1 TRP A 34 60.973 -1.183 -3.886 1.00 0.00 C
279
+ ATOM 278 CD2 TRP A 34 58.751 -1.458 -3.937 1.00 0.00 C
280
+ ATOM 279 CE2 TRP A 34 59.208 -1.221 -5.253 1.00 0.00 C
281
+ ATOM 280 CE3 TRP A 34 57.383 -1.662 -3.721 1.00 0.00 C
282
+ ATOM 281 NE1 TRP A 34 60.566 -1.057 -5.194 1.00 0.00 N
283
+ ATOM 282 CH2 TRP A 34 57.008 -1.384 -6.109 1.00 0.00 C
284
+ ATOM 283 CZ2 TRP A 34 58.343 -1.182 -6.349 1.00 0.00 C
285
+ ATOM 284 CZ3 TRP A 34 56.523 -1.622 -4.813 1.00 0.00 C
286
+ ATOM 285 N TRP A 35 58.786 -0.241 1.164 1.00 0.00 N
287
+ ATOM 286 CA TRP A 35 58.520 -0.351 2.595 1.00 0.00 C
288
+ ATOM 287 C TRP A 35 57.411 -1.362 2.866 1.00 0.00 C
289
+ ATOM 288 CB TRP A 35 58.138 1.013 3.177 1.00 0.00 C
290
+ ATOM 289 O TRP A 35 56.483 -1.506 2.065 1.00 0.00 O
291
+ ATOM 290 CG TRP A 35 59.273 1.991 3.234 1.00 0.00 C
292
+ ATOM 291 CD1 TRP A 35 60.577 1.760 2.893 1.00 0.00 C
293
+ ATOM 292 CD2 TRP A 35 59.205 3.353 3.663 1.00 0.00 C
294
+ ATOM 293 CE2 TRP A 35 60.507 3.890 3.555 1.00 0.00 C
295
+ ATOM 294 CE3 TRP A 35 58.169 4.175 4.129 1.00 0.00 C
296
+ ATOM 295 NE1 TRP A 35 61.324 2.899 3.083 1.00 0.00 N
297
+ ATOM 296 CH2 TRP A 35 59.768 5.994 4.348 1.00 0.00 C
298
+ ATOM 297 CZ2 TRP A 35 60.800 5.214 3.895 1.00 0.00 C
299
+ ATOM 298 CZ3 TRP A 35 58.463 5.490 4.467 1.00 0.00 C
300
+ ATOM 299 N LEU A 36 57.564 -2.124 3.893 1.00 0.00 N
301
+ ATOM 300 CA LEU A 36 56.467 -2.971 4.348 1.00 0.00 C
302
+ ATOM 301 C LEU A 36 55.433 -2.154 5.116 1.00 0.00 C
303
+ ATOM 302 CB LEU A 36 56.994 -4.106 5.229 1.00 0.00 C
304
+ ATOM 303 O LEU A 36 55.776 -1.446 6.066 1.00 0.00 O
305
+ ATOM 304 CG LEU A 36 55.983 -5.184 5.622 1.00 0.00 C
306
+ ATOM 305 CD1 LEU A 36 55.482 -5.919 4.384 1.00 0.00 C
307
+ ATOM 306 CD2 LEU A 36 56.604 -6.162 6.615 1.00 0.00 C
308
+ ATOM 307 N ALA A 37 54.185 -2.323 4.702 1.00 0.00 N
309
+ ATOM 308 CA ALA A 37 53.128 -1.484 5.260 1.00 0.00 C
310
+ ATOM 309 C ALA A 37 51.882 -2.307 5.573 1.00 0.00 C
311
+ ATOM 310 CB ALA A 37 52.785 -0.350 4.299 1.00 0.00 C
312
+ ATOM 311 O ALA A 37 51.682 -3.383 5.001 1.00 0.00 O
313
+ ATOM 312 N HIS A 38 51.105 -1.860 6.506 1.00 0.00 N
314
+ ATOM 313 CA HIS A 38 49.789 -2.375 6.866 1.00 0.00 C
315
+ ATOM 314 C HIS A 38 48.706 -1.324 6.644 1.00 0.00 C
316
+ ATOM 315 CB HIS A 38 49.776 -2.842 8.322 1.00 0.00 C
317
+ ATOM 316 O HIS A 38 48.772 -0.230 7.208 1.00 0.00 O
318
+ ATOM 317 CG HIS A 38 48.475 -3.449 8.746 1.00 0.00 C
319
+ ATOM 318 CD2 HIS A 38 47.451 -2.939 9.469 1.00 0.00 C
320
+ ATOM 319 ND1 HIS A 38 48.117 -4.739 8.425 1.00 0.00 N
321
+ ATOM 320 CE1 HIS A 38 46.923 -4.998 8.932 1.00 0.00 C
322
+ ATOM 321 NE2 HIS A 38 46.498 -3.922 9.571 1.00 0.00 N
323
+ ATOM 322 N SER A 39 47.649 -1.632 5.716 1.00 0.00 N
324
+ ATOM 323 CA SER A 39 46.528 -0.732 5.465 1.00 0.00 C
325
+ ATOM 324 C SER A 39 45.531 -0.754 6.620 1.00 0.00 C
326
+ ATOM 325 CB SER A 39 45.819 -1.108 4.163 1.00 0.00 C
327
+ ATOM 326 O SER A 39 45.001 -1.811 6.969 1.00 0.00 O
328
+ ATOM 327 OG SER A 39 44.592 -0.412 4.039 1.00 0.00 O
329
+ ATOM 328 N LEU A 40 45.317 0.342 7.177 1.00 0.00 N
330
+ ATOM 329 CA LEU A 40 44.295 0.453 8.212 1.00 0.00 C
331
+ ATOM 330 C LEU A 40 42.897 0.406 7.603 1.00 0.00 C
332
+ ATOM 331 CB LEU A 40 44.475 1.748 9.008 1.00 0.00 C
333
+ ATOM 332 O LEU A 40 41.906 0.271 8.324 1.00 0.00 O
334
+ ATOM 333 CG LEU A 40 45.813 1.921 9.728 1.00 0.00 C
335
+ ATOM 334 CD1 LEU A 40 45.903 3.309 10.353 1.00 0.00 C
336
+ ATOM 335 CD2 LEU A 40 45.995 0.839 10.787 1.00 0.00 C
337
+ ATOM 336 N THR A 41 42.712 0.578 6.268 1.00 0.00 N
338
+ ATOM 337 CA THR A 41 41.437 0.567 5.560 1.00 0.00 C
339
+ ATOM 338 C THR A 41 41.072 -0.849 5.122 1.00 0.00 C
340
+ ATOM 339 CB THR A 41 41.472 1.494 4.330 1.00 0.00 C
341
+ ATOM 340 O THR A 41 39.965 -1.320 5.386 1.00 0.00 O
342
+ ATOM 341 CG2 THR A 41 40.112 1.548 3.644 1.00 0.00 C
343
+ ATOM 342 OG1 THR A 41 41.839 2.815 4.747 1.00 0.00 O
344
+ ATOM 343 N THR A 42 42.012 -1.556 4.509 1.00 0.00 N
345
+ ATOM 344 CA THR A 42 41.684 -2.853 3.929 1.00 0.00 C
346
+ ATOM 345 C THR A 42 42.160 -3.987 4.832 1.00 0.00 C
347
+ ATOM 346 CB THR A 42 42.307 -3.012 2.529 1.00 0.00 C
348
+ ATOM 347 O THR A 42 41.733 -5.133 4.677 1.00 0.00 O
349
+ ATOM 348 CG2 THR A 42 41.907 -1.859 1.615 1.00 0.00 C
350
+ ATOM 349 OG1 THR A 42 43.734 -3.040 2.648 1.00 0.00 O
351
+ ATOM 350 N GLY A 43 43.132 -3.680 5.820 1.00 0.00 N
352
+ ATOM 351 CA GLY A 43 43.669 -4.711 6.695 1.00 0.00 C
353
+ ATOM 352 C GLY A 43 44.768 -5.530 6.048 1.00 0.00 C
354
+ ATOM 353 O GLY A 43 45.247 -6.506 6.628 1.00 0.00 O
355
+ ATOM 354 N GLN A 44 45.132 -5.300 4.874 1.00 0.00 N
356
+ ATOM 355 CA GLN A 44 46.135 -6.079 4.156 1.00 0.00 C
357
+ ATOM 356 C GLN A 44 47.538 -5.535 4.409 1.00 0.00 C
358
+ ATOM 357 CB GLN A 44 45.837 -6.087 2.656 1.00 0.00 C
359
+ ATOM 358 O GLN A 44 47.716 -4.332 4.610 1.00 0.00 O
360
+ ATOM 359 CG GLN A 44 44.544 -6.800 2.289 1.00 0.00 C
361
+ ATOM 360 CD GLN A 44 44.296 -6.835 0.793 1.00 0.00 C
362
+ ATOM 361 NE2 GLN A 44 43.530 -7.822 0.341 1.00 0.00 N
363
+ ATOM 362 OE1 GLN A 44 44.788 -5.981 0.049 1.00 0.00 O
364
+ ATOM 363 N THR A 45 48.512 -6.378 4.385 1.00 0.00 N
365
+ ATOM 364 CA THR A 45 49.923 -6.046 4.547 1.00 0.00 C
366
+ ATOM 365 C THR A 45 50.703 -6.366 3.275 1.00 0.00 C
367
+ ATOM 366 CB THR A 45 50.542 -6.803 5.736 1.00 0.00 C
368
+ ATOM 367 O THR A 45 50.431 -7.369 2.610 1.00 0.00 O
369
+ ATOM 368 CG2 THR A 45 52.024 -6.474 5.885 1.00 0.00 C
370
+ ATOM 369 OG1 THR A 45 49.858 -6.431 6.939 1.00 0.00 O
371
+ ATOM 370 N GLY A 46 51.603 -5.578 2.916 1.00 0.00 N
372
+ ATOM 371 CA GLY A 46 52.504 -5.803 1.797 1.00 0.00 C
373
+ ATOM 372 C GLY A 46 53.462 -4.651 1.561 1.00 0.00 C
374
+ ATOM 373 O GLY A 46 53.451 -3.665 2.301 1.00 0.00 O
375
+ ATOM 374 N TYR A 47 54.260 -4.646 0.559 1.00 0.00 N
376
+ ATOM 375 CA TYR A 47 55.257 -3.631 0.236 1.00 0.00 C
377
+ ATOM 376 C TYR A 47 54.636 -2.493 -0.565 1.00 0.00 C
378
+ ATOM 377 CB TYR A 47 56.417 -4.249 -0.549 1.00 0.00 C
379
+ ATOM 378 O TYR A 47 53.777 -2.723 -1.420 1.00 0.00 O
380
+ ATOM 379 CG TYR A 47 57.338 -5.097 0.296 1.00 0.00 C
381
+ ATOM 380 CD1 TYR A 47 58.340 -4.513 1.069 1.00 0.00 C
382
+ ATOM 381 CD2 TYR A 47 57.209 -6.482 0.321 1.00 0.00 C
383
+ ATOM 382 CE1 TYR A 47 59.191 -5.291 1.847 1.00 0.00 C
384
+ ATOM 383 CE2 TYR A 47 58.056 -7.269 1.096 1.00 0.00 C
385
+ ATOM 384 OH TYR A 47 59.883 -7.439 2.623 1.00 0.00 O
386
+ ATOM 385 CZ TYR A 47 59.041 -6.665 1.854 1.00 0.00 C
387
+ ATOM 386 N ILE A 48 55.131 -1.382 -0.393 1.00 0.00 N
388
+ ATOM 387 CA ILE A 48 54.682 -0.180 -1.088 1.00 0.00 C
389
+ ATOM 388 C ILE A 48 55.888 0.663 -1.494 1.00 0.00 C
390
+ ATOM 389 CB ILE A 48 53.718 0.652 -0.212 1.00 0.00 C
391
+ ATOM 390 O ILE A 48 56.930 0.625 -0.835 1.00 0.00 O
392
+ ATOM 391 CG1 ILE A 48 54.430 1.132 1.058 1.00 0.00 C
393
+ ATOM 392 CG2 ILE A 48 52.467 -0.160 0.135 1.00 0.00 C
394
+ ATOM 393 CD1 ILE A 48 53.660 2.191 1.836 1.00 0.00 C
395
+ ATOM 394 N PRO A 49 55.765 1.333 -2.613 1.00 0.00 N
396
+ ATOM 395 CA PRO A 49 56.810 2.320 -2.893 1.00 0.00 C
397
+ ATOM 396 C PRO A 49 56.820 3.469 -1.887 1.00 0.00 C
398
+ ATOM 397 CB PRO A 49 56.455 2.824 -4.294 1.00 0.00 C
399
+ ATOM 398 O PRO A 49 55.787 4.106 -1.662 1.00 0.00 O
400
+ ATOM 399 CG PRO A 49 55.050 2.365 -4.520 1.00 0.00 C
401
+ ATOM 400 CD PRO A 49 54.672 1.425 -3.412 1.00 0.00 C
402
+ ATOM 401 N SER A 50 57.882 3.823 -1.335 1.00 0.00 N
403
+ ATOM 402 CA SER A 50 57.977 4.763 -0.222 1.00 0.00 C
404
+ ATOM 403 C SER A 50 57.590 6.172 -0.654 1.00 0.00 C
405
+ ATOM 404 CB SER A 50 59.393 4.768 0.355 1.00 0.00 C
406
+ ATOM 405 O SER A 50 57.151 6.980 0.166 1.00 0.00 O
407
+ ATOM 406 OG SER A 50 60.333 5.183 -0.621 1.00 0.00 O
408
+ ATOM 407 N ASN A 51 57.784 6.503 -1.992 1.00 0.00 N
409
+ ATOM 408 CA ASN A 51 57.488 7.851 -2.464 1.00 0.00 C
410
+ ATOM 409 C ASN A 51 56.004 8.025 -2.771 1.00 0.00 C
411
+ ATOM 410 CB ASN A 51 58.329 8.182 -3.699 1.00 0.00 C
412
+ ATOM 411 O ASN A 51 55.588 9.070 -3.275 1.00 0.00 O
413
+ ATOM 412 CG ASN A 51 58.060 7.244 -4.859 1.00 0.00 C
414
+ ATOM 413 ND2 ASN A 51 58.459 7.651 -6.057 1.00 0.00 N
415
+ ATOM 414 OD1 ASN A 51 57.496 6.161 -4.678 1.00 0.00 O
416
+ ATOM 415 N TYR A 52 55.137 7.086 -2.532 1.00 0.00 N
417
+ ATOM 416 CA TYR A 52 53.701 7.184 -2.767 1.00 0.00 C
418
+ ATOM 417 C TYR A 52 52.963 7.568 -1.490 1.00 0.00 C
419
+ ATOM 418 CB TYR A 52 53.153 5.860 -3.307 1.00 0.00 C
420
+ ATOM 419 O TYR A 52 51.732 7.642 -1.474 1.00 0.00 O
421
+ ATOM 420 CG TYR A 52 53.277 5.719 -4.805 1.00 0.00 C
422
+ ATOM 421 CD1 TYR A 52 54.103 6.566 -5.539 1.00 0.00 C
423
+ ATOM 422 CD2 TYR A 52 52.566 4.738 -5.490 1.00 0.00 C
424
+ ATOM 423 CE1 TYR A 52 54.220 6.441 -6.919 1.00 0.00 C
425
+ ATOM 424 CE2 TYR A 52 52.675 4.603 -6.871 1.00 0.00 C
426
+ ATOM 425 OH TYR A 52 53.614 5.328 -8.942 1.00 0.00 O
427
+ ATOM 426 CZ TYR A 52 53.503 5.457 -7.575 1.00 0.00 C
428
+ ATOM 427 N VAL A 53 53.770 7.769 -0.342 1.00 0.00 N
429
+ ATOM 428 CA VAL A 53 53.090 8.039 0.921 1.00 0.00 C
430
+ ATOM 429 C VAL A 53 53.730 9.246 1.605 1.00 0.00 C
431
+ ATOM 430 CB VAL A 53 53.128 6.812 1.860 1.00 0.00 C
432
+ ATOM 431 O VAL A 53 54.881 9.588 1.325 1.00 0.00 O
433
+ ATOM 432 CG1 VAL A 53 52.405 5.624 1.226 1.00 0.00 C
434
+ ATOM 433 CG2 VAL A 53 54.571 6.445 2.197 1.00 0.00 C
435
+ ATOM 434 N ALA A 54 52.992 9.902 2.388 1.00 0.00 N
436
+ ATOM 435 CA ALA A 54 53.434 11.028 3.206 1.00 0.00 C
437
+ ATOM 436 C ALA A 54 52.946 10.887 4.645 1.00 0.00 C
438
+ ATOM 437 CB ALA A 54 52.944 12.344 2.609 1.00 0.00 C
439
+ ATOM 438 O ALA A 54 51.923 10.245 4.899 1.00 0.00 O
440
+ ATOM 439 N PRO A 55 53.747 11.364 5.713 1.00 0.00 N
441
+ ATOM 440 CA PRO A 55 53.256 11.360 7.093 1.00 0.00 C
442
+ ATOM 441 C PRO A 55 51.960 12.150 7.260 1.00 0.00 C
443
+ ATOM 442 CB PRO A 55 54.398 12.012 7.876 1.00 0.00 C
444
+ ATOM 443 O PRO A 55 51.756 13.160 6.581 1.00 0.00 O
445
+ ATOM 444 CG PRO A 55 55.572 11.962 6.951 1.00 0.00 C
446
+ ATOM 445 CD PRO A 55 55.065 11.933 5.537 1.00 0.00 C
447
+ ATOM 446 N SER A 56 51.075 11.692 7.976 1.00 0.00 N
448
+ ATOM 447 CA SER A 56 49.856 12.429 8.293 1.00 0.00 C
449
+ ATOM 448 C SER A 56 49.976 13.146 9.633 1.00 0.00 C
450
+ ATOM 449 CB SER A 56 48.652 11.487 8.316 1.00 0.00 C
451
+ ATOM 450 O SER A 56 50.636 12.654 10.550 1.00 0.00 O
452
+ ATOM 451 OG SER A 56 48.673 10.671 9.474 1.00 0.00 O
453
+ ATOM 452 OXT SER A 56 49.279 14.014 9.158 1.00 0.00 O
454
+ TER 453 SER A 56
455
+ END
1qwe/1qwe_protein_processed_fix.pdb ADDED
@@ -0,0 +1,877 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N THR A 1 51.884 5.061 11.204 1.00 0.00 N
3
+ ATOM 2 CA THR A 1 50.639 5.472 10.496 1.00 0.00 C
4
+ ATOM 3 C THR A 1 51.004 6.312 9.271 1.00 0.00 C
5
+ ATOM 4 O THR A 1 51.132 7.518 9.348 1.00 0.00 O
6
+ ATOM 5 CB THR A 1 49.765 6.302 11.439 1.00 0.00 C
7
+ ATOM 6 OG1 THR A 1 49.778 5.717 12.733 1.00 0.00 O
8
+ ATOM 7 CG2 THR A 1 48.332 6.340 10.907 1.00 0.00 C
9
+ ATOM 8 HA THR A 1 50.152 4.682 10.215 1.00 0.00 H
10
+ ATOM 9 HB THR A 1 50.112 7.206 11.491 1.00 0.00 H
11
+ ATOM 10 HG1 THR A 1 50.533 5.379 12.880 1.00 0.00 H
12
+ ATOM 11 HG21 THR A 1 47.778 6.866 11.505 1.00 0.00 H
13
+ ATOM 12 HG22 THR A 1 48.325 6.741 10.024 1.00 0.00 H
14
+ ATOM 13 HG23 THR A 1 47.982 5.437 10.854 1.00 0.00 H
15
+ ATOM 14 N PHE A 2 51.171 5.686 8.139 1.00 0.00 N
16
+ ATOM 15 CA PHE A 2 51.527 6.451 6.911 1.00 0.00 C
17
+ ATOM 16 C PHE A 2 50.287 6.603 6.027 1.00 0.00 C
18
+ ATOM 17 O PHE A 2 49.241 6.052 6.308 1.00 0.00 O
19
+ ATOM 18 CB PHE A 2 52.614 5.701 6.141 1.00 0.00 C
20
+ ATOM 19 CG PHE A 2 53.972 6.117 6.653 1.00 0.00 C
21
+ ATOM 20 CD1 PHE A 2 54.156 6.374 8.017 1.00 0.00 C
22
+ ATOM 21 CD2 PHE A 2 55.047 6.248 5.765 1.00 0.00 C
23
+ ATOM 22 CE1 PHE A 2 55.414 6.761 8.493 1.00 0.00 C
24
+ ATOM 23 CE2 PHE A 2 56.305 6.635 6.242 1.00 0.00 C
25
+ ATOM 24 CZ PHE A 2 56.489 6.891 7.605 1.00 0.00 C
26
+ ATOM 25 H PHE A 2 51.091 4.837 8.031 1.00 0.00 H
27
+ ATOM 26 HA PHE A 2 51.855 7.329 7.161 1.00 0.00 H
28
+ ATOM 27 HB2 PHE A 2 52.497 4.744 6.247 1.00 0.00 H
29
+ ATOM 28 HB3 PHE A 2 52.543 5.892 5.193 1.00 0.00 H
30
+ ATOM 29 HD1 PHE A 2 53.442 6.288 8.607 1.00 0.00 H
31
+ ATOM 30 HD2 PHE A 2 54.925 6.078 4.859 1.00 0.00 H
32
+ ATOM 31 HE1 PHE A 2 55.536 6.932 9.399 1.00 0.00 H
33
+ ATOM 32 HE2 PHE A 2 57.019 6.722 5.652 1.00 0.00 H
34
+ ATOM 33 HZ PHE A 2 57.325 7.147 7.921 1.00 0.00 H
35
+ ATOM 34 N VAL A 3 50.395 7.346 4.960 1.00 0.00 N
36
+ ATOM 35 CA VAL A 3 49.223 7.532 4.060 1.00 0.00 C
37
+ ATOM 36 C VAL A 3 49.687 7.486 2.603 1.00 0.00 C
38
+ ATOM 37 O VAL A 3 50.572 8.215 2.201 1.00 0.00 O
39
+ ATOM 38 CB VAL A 3 48.572 8.887 4.343 1.00 0.00 C
40
+ ATOM 39 CG1 VAL A 3 47.276 9.009 3.541 1.00 0.00 C
41
+ ATOM 40 CG2 VAL A 3 48.258 8.999 5.837 1.00 0.00 C
42
+ ATOM 41 H VAL A 3 51.111 7.756 4.718 1.00 0.00 H
43
+ ATOM 42 HA VAL A 3 48.579 6.824 4.218 1.00 0.00 H
44
+ ATOM 43 HB VAL A 3 49.180 9.597 4.085 1.00 0.00 H
45
+ ATOM 44 HG11 VAL A 3 46.864 9.868 3.721 1.00 0.00 H
46
+ ATOM 45 HG12 VAL A 3 47.473 8.937 2.594 1.00 0.00 H
47
+ ATOM 46 HG13 VAL A 3 46.668 8.299 3.799 1.00 0.00 H
48
+ ATOM 47 HG21 VAL A 3 47.845 9.858 6.018 1.00 0.00 H
49
+ ATOM 48 HG22 VAL A 3 47.650 8.288 6.094 1.00 0.00 H
50
+ ATOM 49 HG23 VAL A 3 49.079 8.922 6.347 1.00 0.00 H
51
+ ATOM 50 N ALA A 4 49.098 6.635 1.808 1.00 0.00 N
52
+ ATOM 51 CA ALA A 4 49.508 6.547 0.379 1.00 0.00 C
53
+ ATOM 52 C ALA A 4 48.972 7.760 -0.381 1.00 0.00 C
54
+ ATOM 53 O ALA A 4 47.809 7.825 -0.727 1.00 0.00 O
55
+ ATOM 54 CB ALA A 4 48.941 5.269 -0.241 1.00 0.00 C
56
+ ATOM 55 H ALA A 4 48.469 6.098 2.043 1.00 0.00 H
57
+ ATOM 56 HA ALA A 4 50.476 6.530 0.324 1.00 0.00 H
58
+ ATOM 57 HB1 ALA A 4 49.209 5.214 -1.172 1.00 0.00 H
59
+ ATOM 58 HB2 ALA A 4 49.281 4.498 0.239 1.00 0.00 H
60
+ ATOM 59 HB3 ALA A 4 47.973 5.284 -0.184 1.00 0.00 H
61
+ ATOM 60 N LEU A 5 49.812 8.722 -0.646 1.00 0.00 N
62
+ ATOM 61 CA LEU A 5 49.352 9.931 -1.385 1.00 0.00 C
63
+ ATOM 62 C LEU A 5 48.741 9.509 -2.722 1.00 0.00 C
64
+ ATOM 63 O LEU A 5 47.745 10.050 -3.160 1.00 0.00 O
65
+ ATOM 64 CB LEU A 5 50.543 10.854 -1.644 1.00 0.00 C
66
+ ATOM 65 CG LEU A 5 51.062 11.406 -0.316 1.00 0.00 C
67
+ ATOM 66 CD1 LEU A 5 52.383 12.140 -0.551 1.00 0.00 C
68
+ ATOM 67 CD2 LEU A 5 50.035 12.379 0.266 1.00 0.00 C
69
+ ATOM 68 H LEU A 5 50.643 8.723 -0.424 1.00 0.00 H
70
+ ATOM 69 HA LEU A 5 48.687 10.398 -0.856 1.00 0.00 H
71
+ ATOM 70 HB2 LEU A 5 51.248 10.368 -2.100 1.00 0.00 H
72
+ ATOM 71 HB3 LEU A 5 50.278 11.583 -2.227 1.00 0.00 H
73
+ ATOM 72 HG LEU A 5 51.204 10.675 0.305 1.00 0.00 H
74
+ ATOM 73 HD11 LEU A 5 52.713 12.491 0.291 1.00 0.00 H
75
+ ATOM 74 HD12 LEU A 5 53.034 11.524 -0.922 1.00 0.00 H
76
+ ATOM 75 HD13 LEU A 5 52.241 12.872 -1.172 1.00 0.00 H
77
+ ATOM 76 HD21 LEU A 5 50.363 12.730 1.109 1.00 0.00 H
78
+ ATOM 77 HD22 LEU A 5 49.893 13.110 -0.355 1.00 0.00 H
79
+ ATOM 78 HD23 LEU A 5 49.197 11.914 0.414 1.00 0.00 H
80
+ ATOM 79 N TYR A 6 49.336 8.551 -3.378 1.00 0.00 N
81
+ ATOM 80 CA TYR A 6 48.796 8.099 -4.692 1.00 0.00 C
82
+ ATOM 81 C TYR A 6 48.340 6.644 -4.585 1.00 0.00 C
83
+ ATOM 82 O TYR A 6 48.718 5.930 -3.678 1.00 0.00 O
84
+ ATOM 83 CB TYR A 6 49.892 8.200 -5.757 1.00 0.00 C
85
+ ATOM 84 CG TYR A 6 50.811 9.353 -5.434 1.00 0.00 C
86
+ ATOM 85 CD1 TYR A 6 50.293 10.537 -4.894 1.00 0.00 C
87
+ ATOM 86 CD2 TYR A 6 52.184 9.236 -5.673 1.00 0.00 C
88
+ ATOM 87 CE1 TYR A 6 51.151 11.602 -4.595 1.00 0.00 C
89
+ ATOM 88 CE2 TYR A 6 53.040 10.300 -5.375 1.00 0.00 C
90
+ ATOM 89 CZ TYR A 6 52.525 11.484 -4.835 1.00 0.00 C
91
+ ATOM 90 OH TYR A 6 53.370 12.534 -4.542 1.00 0.00 O
92
+ ATOM 91 H TYR A 6 50.042 8.138 -3.111 1.00 0.00 H
93
+ ATOM 92 HA TYR A 6 48.045 8.661 -4.939 1.00 0.00 H
94
+ ATOM 93 HB2 TYR A 6 50.397 7.373 -5.793 1.00 0.00 H
95
+ ATOM 94 HB3 TYR A 6 49.494 8.328 -6.632 1.00 0.00 H
96
+ ATOM 95 HD1 TYR A 6 49.380 10.616 -4.734 1.00 0.00 H
97
+ ATOM 96 HD2 TYR A 6 52.528 8.449 -6.031 1.00 0.00 H
98
+ ATOM 97 HE1 TYR A 6 50.808 12.389 -4.237 1.00 0.00 H
99
+ ATOM 98 HE2 TYR A 6 53.953 10.221 -5.536 1.00 0.00 H
100
+ ATOM 99 HH TYR A 6 54.167 12.290 -4.645 1.00 0.00 H
101
+ ATOM 100 N ASP A 7 47.543 6.194 -5.514 1.00 0.00 N
102
+ ATOM 101 CA ASP A 7 47.081 4.780 -5.474 1.00 0.00 C
103
+ ATOM 102 C ASP A 7 48.196 3.893 -6.024 1.00 0.00 C
104
+ ATOM 103 O ASP A 7 48.721 4.138 -7.093 1.00 0.00 O
105
+ ATOM 104 CB ASP A 7 45.827 4.624 -6.335 1.00 0.00 C
106
+ ATOM 105 CG ASP A 7 44.780 5.651 -5.902 1.00 0.00 C
107
+ ATOM 106 OD1 ASP A 7 45.138 6.808 -5.757 1.00 0.00 O
108
+ ATOM 107 OD2 ASP A 7 43.637 5.263 -5.720 1.00 0.00 O
109
+ ATOM 108 H ASP A 7 47.247 6.658 -6.175 1.00 0.00 H
110
+ ATOM 109 HA ASP A 7 46.870 4.524 -4.563 1.00 0.00 H
111
+ ATOM 110 HB2 ASP A 7 46.048 4.748 -7.271 1.00 0.00 H
112
+ ATOM 111 HB3 ASP A 7 45.470 3.726 -6.245 1.00 0.00 H
113
+ ATOM 112 N TYR A 8 48.579 2.874 -5.306 1.00 0.00 N
114
+ ATOM 113 CA TYR A 8 49.673 2.000 -5.805 1.00 0.00 C
115
+ ATOM 114 C TYR A 8 49.102 0.672 -6.300 1.00 0.00 C
116
+ ATOM 115 O TYR A 8 48.370 0.000 -5.601 1.00 0.00 O
117
+ ATOM 116 CB TYR A 8 50.686 1.752 -4.686 1.00 0.00 C
118
+ ATOM 117 CG TYR A 8 51.616 0.640 -5.069 1.00 0.00 C
119
+ ATOM 118 CD1 TYR A 8 52.265 0.694 -6.295 1.00 0.00 C
120
+ ATOM 119 CD2 TYR A 8 51.838 -0.426 -4.197 1.00 0.00 C
121
+ ATOM 120 CE1 TYR A 8 53.147 -0.328 -6.668 1.00 0.00 C
122
+ ATOM 121 CE2 TYR A 8 52.719 -1.451 -4.560 1.00 0.00 C
123
+ ATOM 122 CZ TYR A 8 53.373 -1.403 -5.799 1.00 0.00 C
124
+ ATOM 123 OH TYR A 8 54.244 -2.411 -6.160 1.00 0.00 O
125
+ ATOM 124 H TYR A 8 48.246 2.652 -4.544 1.00 0.00 H
126
+ ATOM 125 HA TYR A 8 50.118 2.441 -6.545 1.00 0.00 H
127
+ ATOM 126 HB2 TYR A 8 51.192 2.561 -4.513 1.00 0.00 H
128
+ ATOM 127 HB3 TYR A 8 50.222 1.527 -3.864 1.00 0.00 H
129
+ ATOM 128 HD1 TYR A 8 52.114 1.410 -6.869 1.00 0.00 H
130
+ ATOM 129 HD2 TYR A 8 51.402 -0.455 -3.376 1.00 0.00 H
131
+ ATOM 130 HE1 TYR A 8 53.581 -0.293 -7.490 1.00 0.00 H
132
+ ATOM 131 HE2 TYR A 8 52.870 -2.162 -3.980 1.00 0.00 H
133
+ ATOM 132 HH TYR A 8 55.032 -2.121 -6.139 1.00 0.00 H
134
+ ATOM 133 N GLU A 9 49.436 0.291 -7.504 1.00 0.00 N
135
+ ATOM 134 CA GLU A 9 48.921 -0.992 -8.058 1.00 0.00 C
136
+ ATOM 135 C GLU A 9 49.974 -2.087 -7.874 1.00 0.00 C
137
+ ATOM 136 O GLU A 9 50.913 -2.193 -8.638 1.00 0.00 O
138
+ ATOM 137 CB GLU A 9 48.623 -0.819 -9.548 1.00 0.00 C
139
+ ATOM 138 CG GLU A 9 47.155 -0.428 -9.735 1.00 0.00 C
140
+ ATOM 139 CD GLU A 9 46.931 0.045 -11.172 1.00 0.00 C
141
+ ATOM 140 OE1 GLU A 9 47.726 -0.317 -12.024 1.00 0.00 O
142
+ ATOM 141 OE2 GLU A 9 45.969 0.760 -11.397 1.00 0.00 O
143
+ ATOM 142 H GLU A 9 49.951 0.734 -8.031 1.00 0.00 H
144
+ ATOM 143 HA GLU A 9 48.109 -1.243 -7.591 1.00 0.00 H
145
+ ATOM 144 HB2 GLU A 9 49.200 -0.137 -9.926 1.00 0.00 H
146
+ ATOM 145 HB3 GLU A 9 48.811 -1.644 -10.023 1.00 0.00 H
147
+ ATOM 146 HG2 GLU A 9 46.581 -1.186 -9.541 1.00 0.00 H
148
+ ATOM 147 HG3 GLU A 9 46.916 0.276 -9.112 1.00 0.00 H
149
+ ATOM 148 N SER A 10 49.824 -2.903 -6.868 1.00 0.00 N
150
+ ATOM 149 CA SER A 10 50.813 -3.992 -6.635 1.00 0.00 C
151
+ ATOM 150 C SER A 10 50.974 -4.815 -7.915 1.00 0.00 C
152
+ ATOM 151 O SER A 10 50.008 -5.188 -8.550 1.00 0.00 O
153
+ ATOM 152 CB SER A 10 50.314 -4.896 -5.508 1.00 0.00 C
154
+ ATOM 153 OG SER A 10 49.624 -6.006 -6.067 1.00 0.00 O
155
+ ATOM 154 H SER A 10 49.178 -2.869 -6.301 1.00 0.00 H
156
+ ATOM 155 HA SER A 10 51.669 -3.607 -6.388 1.00 0.00 H
157
+ ATOM 156 HB2 SER A 10 51.061 -5.203 -4.971 1.00 0.00 H
158
+ ATOM 157 HB3 SER A 10 49.725 -4.400 -4.918 1.00 0.00 H
159
+ ATOM 158 HG SER A 10 50.133 -6.674 -6.082 1.00 0.00 H
160
+ ATOM 159 N ARG A 11 52.188 -5.102 -8.298 1.00 0.00 N
161
+ ATOM 160 CA ARG A 11 52.406 -5.902 -9.536 1.00 0.00 C
162
+ ATOM 161 C ARG A 11 52.659 -7.363 -9.157 1.00 0.00 C
163
+ ATOM 162 O ARG A 11 52.682 -8.238 -10.000 1.00 0.00 O
164
+ ATOM 163 CB ARG A 11 53.618 -5.354 -10.292 1.00 0.00 C
165
+ ATOM 164 CG ARG A 11 53.344 -3.910 -10.718 1.00 0.00 C
166
+ ATOM 165 CD ARG A 11 54.648 -3.112 -10.686 1.00 0.00 C
167
+ ATOM 166 NE ARG A 11 55.460 -3.440 -11.892 1.00 0.00 N
168
+ ATOM 167 CZ ARG A 11 56.621 -2.869 -12.077 1.00 0.00 C
169
+ ATOM 168 NH1 ARG A 11 57.076 -2.010 -11.205 1.00 0.00 N
170
+ ATOM 169 NH2 ARG A 11 57.327 -3.159 -13.135 1.00 0.00 N
171
+ ATOM 170 H ARG A 11 52.903 -4.862 -7.885 1.00 0.00 H
172
+ ATOM 171 HA ARG A 11 51.620 -5.844 -10.102 1.00 0.00 H
173
+ ATOM 172 HB2 ARG A 11 54.407 -5.391 -9.728 1.00 0.00 H
174
+ ATOM 173 HB3 ARG A 11 53.800 -5.902 -11.071 1.00 0.00 H
175
+ ATOM 174 HG2 ARG A 11 52.965 -3.892 -11.611 1.00 0.00 H
176
+ ATOM 175 HG3 ARG A 11 52.692 -3.506 -10.125 1.00 0.00 H
177
+ ATOM 176 HD2 ARG A 11 54.456 -2.161 -10.662 1.00 0.00 H
178
+ ATOM 177 HD3 ARG A 11 55.147 -3.321 -9.881 1.00 0.00 H
179
+ ATOM 178 HE ARG A 11 55.164 -4.006 -12.468 1.00 0.00 H
180
+ ATOM 179 HH11 ARG A 11 56.611 -1.819 -10.507 1.00 0.00 H
181
+ ATOM 180 HH12 ARG A 11 57.840 -1.635 -11.329 1.00 0.00 H
182
+ ATOM 181 HH21 ARG A 11 57.028 -3.725 -13.709 1.00 0.00 H
183
+ ATOM 182 HH22 ARG A 11 58.091 -2.784 -13.258 1.00 0.00 H
184
+ ATOM 183 N THR A 12 52.847 -7.635 -7.895 1.00 0.00 N
185
+ ATOM 184 CA THR A 12 53.097 -9.039 -7.463 1.00 0.00 C
186
+ ATOM 185 C THR A 12 52.260 -9.346 -6.220 1.00 0.00 C
187
+ ATOM 186 O THR A 12 51.591 -8.486 -5.682 1.00 0.00 O
188
+ ATOM 187 CB THR A 12 54.582 -9.215 -7.135 1.00 0.00 C
189
+ ATOM 188 OG1 THR A 12 55.156 -7.947 -6.852 1.00 0.00 O
190
+ ATOM 189 CG2 THR A 12 55.298 -9.848 -8.328 1.00 0.00 C
191
+ ATOM 190 H THR A 12 52.840 -7.053 -7.262 1.00 0.00 H
192
+ ATOM 191 HA THR A 12 52.850 -9.647 -8.178 1.00 0.00 H
193
+ ATOM 192 HB THR A 12 54.677 -9.792 -6.361 1.00 0.00 H
194
+ ATOM 193 HG1 THR A 12 55.111 -7.797 -6.027 1.00 0.00 H
195
+ ATOM 194 HG21 THR A 12 56.239 -9.959 -8.119 1.00 0.00 H
196
+ ATOM 195 HG22 THR A 12 54.905 -10.714 -8.519 1.00 0.00 H
197
+ ATOM 196 HG23 THR A 12 55.205 -9.273 -9.104 1.00 0.00 H
198
+ ATOM 197 N GLU A 13 52.291 -10.566 -5.759 1.00 0.00 N
199
+ ATOM 198 CA GLU A 13 51.496 -10.927 -4.551 1.00 0.00 C
200
+ ATOM 199 C GLU A 13 52.285 -10.566 -3.290 1.00 0.00 C
201
+ ATOM 200 O GLU A 13 51.795 -10.686 -2.185 1.00 0.00 O
202
+ ATOM 201 CB GLU A 13 51.209 -12.430 -4.561 1.00 0.00 C
203
+ ATOM 202 CG GLU A 13 49.739 -12.672 -4.212 1.00 0.00 C
204
+ ATOM 203 CD GLU A 13 49.453 -14.175 -4.220 1.00 0.00 C
205
+ ATOM 204 OE1 GLU A 13 50.359 -14.932 -3.910 1.00 0.00 O
206
+ ATOM 205 OE2 GLU A 13 48.334 -14.544 -4.536 1.00 0.00 O
207
+ ATOM 206 H GLU A 13 52.747 -11.209 -6.102 1.00 0.00 H
208
+ ATOM 207 HA GLU A 13 50.659 -10.437 -4.558 1.00 0.00 H
209
+ ATOM 208 HB2 GLU A 13 51.409 -12.801 -5.434 1.00 0.00 H
210
+ ATOM 209 HB3 GLU A 13 51.782 -12.883 -3.922 1.00 0.00 H
211
+ ATOM 210 HG2 GLU A 13 49.538 -12.299 -3.339 1.00 0.00 H
212
+ ATOM 211 HG3 GLU A 13 49.166 -12.221 -4.852 1.00 0.00 H
213
+ ATOM 212 N THR A 14 53.505 -10.126 -3.445 1.00 0.00 N
214
+ ATOM 213 CA THR A 14 54.322 -9.761 -2.254 1.00 0.00 C
215
+ ATOM 214 C THR A 14 54.109 -8.283 -1.918 1.00 0.00 C
216
+ ATOM 215 O THR A 14 54.782 -7.726 -1.075 1.00 0.00 O
217
+ ATOM 216 CB THR A 14 55.802 -10.005 -2.558 1.00 0.00 C
218
+ ATOM 217 OG1 THR A 14 55.959 -10.290 -3.941 1.00 0.00 O
219
+ ATOM 218 CG2 THR A 14 56.308 -11.187 -1.730 1.00 0.00 C
220
+ ATOM 219 H THR A 14 53.897 -10.023 -4.203 1.00 0.00 H
221
+ ATOM 220 HA THR A 14 54.051 -10.306 -1.498 1.00 0.00 H
222
+ ATOM 221 HB THR A 14 56.314 -9.213 -2.331 1.00 0.00 H
223
+ ATOM 222 HG1 THR A 14 56.743 -10.556 -4.085 1.00 0.00 H
224
+ ATOM 223 HG21 THR A 14 57.246 -11.340 -1.924 1.00 0.00 H
225
+ ATOM 224 HG22 THR A 14 56.201 -10.990 -0.786 1.00 0.00 H
226
+ ATOM 225 HG23 THR A 14 55.798 -11.981 -1.954 1.00 0.00 H
227
+ ATOM 226 N ASP A 15 53.178 -7.643 -2.572 1.00 0.00 N
228
+ ATOM 227 CA ASP A 15 52.928 -6.202 -2.286 1.00 0.00 C
229
+ ATOM 228 C ASP A 15 51.422 -5.945 -2.216 1.00 0.00 C
230
+ ATOM 229 O ASP A 15 50.629 -6.696 -2.748 1.00 0.00 O
231
+ ATOM 230 CB ASP A 15 53.545 -5.348 -3.396 1.00 0.00 C
232
+ ATOM 231 CG ASP A 15 54.887 -5.950 -3.818 1.00 0.00 C
233
+ ATOM 232 OD1 ASP A 15 54.878 -7.036 -4.375 1.00 0.00 O
234
+ ATOM 233 OD2 ASP A 15 55.901 -5.316 -3.578 1.00 0.00 O
235
+ ATOM 234 H ASP A 15 52.675 -7.990 -3.177 1.00 0.00 H
236
+ ATOM 235 HA ASP A 15 53.332 -5.967 -1.436 1.00 0.00 H
237
+ ATOM 236 HB2 ASP A 15 52.945 -5.307 -4.157 1.00 0.00 H
238
+ ATOM 237 HB3 ASP A 15 53.671 -4.438 -3.085 1.00 0.00 H
239
+ ATOM 238 N LEU A 16 51.021 -4.890 -1.561 1.00 0.00 N
240
+ ATOM 239 CA LEU A 16 49.567 -4.587 -1.454 1.00 0.00 C
241
+ ATOM 240 C LEU A 16 49.261 -3.279 -2.186 1.00 0.00 C
242
+ ATOM 241 O LEU A 16 49.922 -2.278 -1.994 1.00 0.00 O
243
+ ATOM 242 CB LEU A 16 49.181 -4.453 0.021 1.00 0.00 C
244
+ ATOM 243 CG LEU A 16 48.639 -5.790 0.527 1.00 0.00 C
245
+ ATOM 244 CD1 LEU A 16 48.424 -5.716 2.040 1.00 0.00 C
246
+ ATOM 245 CD2 LEU A 16 47.306 -6.092 -0.162 1.00 0.00 C
247
+ ATOM 246 H LEU A 16 51.541 -4.329 -1.168 1.00 0.00 H
248
+ ATOM 247 HA LEU A 16 49.056 -5.307 -1.857 1.00 0.00 H
249
+ ATOM 248 HB2 LEU A 16 49.953 -4.186 0.545 1.00 0.00 H
250
+ ATOM 249 HB3 LEU A 16 48.511 -3.759 0.129 1.00 0.00 H
251
+ ATOM 250 HG LEU A 16 49.276 -6.493 0.326 1.00 0.00 H
252
+ ATOM 251 HD11 LEU A 16 48.080 -6.565 2.360 1.00 0.00 H
253
+ ATOM 252 HD12 LEU A 16 49.268 -5.524 2.478 1.00 0.00 H
254
+ ATOM 253 HD13 LEU A 16 47.787 -5.013 2.243 1.00 0.00 H
255
+ ATOM 254 HD21 LEU A 16 46.961 -6.940 0.158 1.00 0.00 H
256
+ ATOM 255 HD22 LEU A 16 46.670 -5.388 0.040 1.00 0.00 H
257
+ ATOM 256 HD23 LEU A 16 47.441 -6.140 -1.121 1.00 0.00 H
258
+ ATOM 257 N SER A 17 48.264 -3.283 -3.026 1.00 0.00 N
259
+ ATOM 258 CA SER A 17 47.910 -2.046 -3.777 1.00 0.00 C
260
+ ATOM 259 C SER A 17 47.052 -1.136 -2.898 1.00 0.00 C
261
+ ATOM 260 O SER A 17 46.098 -1.574 -2.286 1.00 0.00 O
262
+ ATOM 261 CB SER A 17 47.116 -2.429 -5.026 1.00 0.00 C
263
+ ATOM 262 OG SER A 17 47.248 -3.826 -5.256 1.00 0.00 O
264
+ ATOM 263 H SER A 17 47.769 -3.966 -3.194 1.00 0.00 H
265
+ ATOM 264 HA SER A 17 48.722 -1.579 -4.029 1.00 0.00 H
266
+ ATOM 265 HB2 SER A 17 46.181 -2.196 -4.912 1.00 0.00 H
267
+ ATOM 266 HB3 SER A 17 47.440 -1.932 -5.793 1.00 0.00 H
268
+ ATOM 267 HG SER A 17 46.812 -4.040 -5.941 1.00 0.00 H
269
+ ATOM 268 N PHE A 18 47.368 0.131 -2.837 1.00 0.00 N
270
+ ATOM 269 CA PHE A 18 46.544 1.050 -2.005 1.00 0.00 C
271
+ ATOM 270 C PHE A 18 45.970 2.166 -2.880 1.00 0.00 C
272
+ ATOM 271 O PHE A 18 46.161 2.189 -4.079 1.00 0.00 O
273
+ ATOM 272 CB PHE A 18 47.383 1.662 -0.876 1.00 0.00 C
274
+ ATOM 273 CG PHE A 18 48.737 2.104 -1.371 1.00 0.00 C
275
+ ATOM 274 CD1 PHE A 18 48.828 3.161 -2.276 1.00 0.00 C
276
+ ATOM 275 CD2 PHE A 18 49.899 1.490 -0.891 1.00 0.00 C
277
+ ATOM 276 CE1 PHE A 18 50.081 3.606 -2.711 1.00 0.00 C
278
+ ATOM 277 CE2 PHE A 18 51.153 1.937 -1.319 1.00 0.00 C
279
+ ATOM 278 CZ PHE A 18 51.245 2.996 -2.231 1.00 0.00 C
280
+ ATOM 279 H PHE A 18 48.030 0.496 -3.247 1.00 0.00 H
281
+ ATOM 280 HA PHE A 18 45.820 0.540 -1.611 1.00 0.00 H
282
+ ATOM 281 HB2 PHE A 18 46.913 2.421 -0.496 1.00 0.00 H
283
+ ATOM 282 HB3 PHE A 18 47.494 1.012 -0.165 1.00 0.00 H
284
+ ATOM 283 HD1 PHE A 18 48.055 3.571 -2.591 1.00 0.00 H
285
+ ATOM 284 HD2 PHE A 18 49.837 0.785 -0.288 1.00 0.00 H
286
+ ATOM 285 HE1 PHE A 18 50.140 4.307 -3.319 1.00 0.00 H
287
+ ATOM 286 HE2 PHE A 18 51.926 1.531 -0.998 1.00 0.00 H
288
+ ATOM 287 HZ PHE A 18 52.079 3.293 -2.517 1.00 0.00 H
289
+ ATOM 288 N LYS A 19 45.258 3.087 -2.288 1.00 0.00 N
290
+ ATOM 289 CA LYS A 19 44.663 4.196 -3.085 1.00 0.00 C
291
+ ATOM 290 C LYS A 19 45.051 5.540 -2.464 1.00 0.00 C
292
+ ATOM 291 O LYS A 19 45.732 5.597 -1.459 1.00 0.00 O
293
+ ATOM 292 CB LYS A 19 43.138 4.060 -3.088 1.00 0.00 C
294
+ ATOM 293 CG LYS A 19 42.743 2.750 -3.771 1.00 0.00 C
295
+ ATOM 294 CD LYS A 19 41.510 2.982 -4.646 1.00 0.00 C
296
+ ATOM 295 CE LYS A 19 40.289 3.217 -3.756 1.00 0.00 C
297
+ ATOM 296 NZ LYS A 19 39.060 2.766 -4.469 1.00 0.00 N
298
+ ATOM 297 H LYS A 19 45.094 3.114 -1.444 1.00 0.00 H
299
+ ATOM 298 HA LYS A 19 44.996 4.153 -3.995 1.00 0.00 H
300
+ ATOM 299 HB2 LYS A 19 42.801 4.076 -2.179 1.00 0.00 H
301
+ ATOM 300 HB3 LYS A 19 42.738 4.812 -3.553 1.00 0.00 H
302
+ ATOM 301 HG2 LYS A 19 43.478 2.422 -4.312 1.00 0.00 H
303
+ ATOM 302 HG3 LYS A 19 42.555 2.070 -3.105 1.00 0.00 H
304
+ ATOM 303 HD2 LYS A 19 41.652 3.747 -5.225 1.00 0.00 H
305
+ ATOM 304 HD3 LYS A 19 41.360 2.215 -5.221 1.00 0.00 H
306
+ ATOM 305 HE2 LYS A 19 40.387 2.732 -2.922 1.00 0.00 H
307
+ ATOM 306 HE3 LYS A 19 40.217 4.158 -3.531 1.00 0.00 H
308
+ ATOM 307 HZ1 LYS A 19 38.436 2.544 -3.874 1.00 0.00 H
309
+ ATOM 308 HZ2 LYS A 19 38.757 3.425 -4.984 1.00 0.00 H
310
+ ATOM 309 HZ3 LYS A 19 39.252 2.059 -4.975 1.00 0.00 H
311
+ ATOM 310 N LYS A 20 44.623 6.622 -3.054 1.00 0.00 N
312
+ ATOM 311 CA LYS A 20 44.967 7.960 -2.499 1.00 0.00 C
313
+ ATOM 312 C LYS A 20 44.123 8.227 -1.251 1.00 0.00 C
314
+ ATOM 313 O LYS A 20 42.921 8.390 -1.326 1.00 0.00 O
315
+ ATOM 314 CB LYS A 20 44.681 9.036 -3.548 1.00 0.00 C
316
+ ATOM 315 CG LYS A 20 44.779 10.419 -2.900 1.00 0.00 C
317
+ ATOM 316 CD LYS A 20 44.562 11.497 -3.964 1.00 0.00 C
318
+ ATOM 317 CE LYS A 20 44.871 12.872 -3.368 1.00 0.00 C
319
+ ATOM 318 NZ LYS A 20 44.527 13.931 -4.359 1.00 0.00 N
320
+ ATOM 319 H LYS A 20 44.139 6.634 -3.765 1.00 0.00 H
321
+ ATOM 320 HA LYS A 20 45.908 7.980 -2.263 1.00 0.00 H
322
+ ATOM 321 HB2 LYS A 20 45.314 8.965 -4.279 1.00 0.00 H
323
+ ATOM 322 HB3 LYS A 20 43.797 8.907 -3.925 1.00 0.00 H
324
+ ATOM 323 HG2 LYS A 20 44.115 10.506 -2.198 1.00 0.00 H
325
+ ATOM 324 HG3 LYS A 20 45.648 10.531 -2.484 1.00 0.00 H
326
+ ATOM 325 HD2 LYS A 20 45.134 11.330 -4.729 1.00 0.00 H
327
+ ATOM 326 HD3 LYS A 20 43.646 11.470 -4.283 1.00 0.00 H
328
+ ATOM 327 HE2 LYS A 20 44.364 13.003 -2.551 1.00 0.00 H
329
+ ATOM 328 HE3 LYS A 20 45.810 12.929 -3.131 1.00 0.00 H
330
+ ATOM 329 HZ1 LYS A 20 44.425 14.709 -3.939 1.00 0.00 H
331
+ ATOM 330 HZ2 LYS A 20 45.181 14.001 -4.958 1.00 0.00 H
332
+ ATOM 331 HZ3 LYS A 20 43.769 13.716 -4.772 1.00 0.00 H
333
+ ATOM 332 N GLY A 21 44.743 8.274 -0.104 1.00 0.00 N
334
+ ATOM 333 CA GLY A 21 43.976 8.530 1.147 1.00 0.00 C
335
+ ATOM 334 C GLY A 21 43.871 7.237 1.959 1.00 0.00 C
336
+ ATOM 335 O GLY A 21 43.280 7.207 3.020 1.00 0.00 O
337
+ ATOM 336 H GLY A 21 45.590 8.166 0.001 1.00 0.00 H
338
+ ATOM 337 HA2 GLY A 21 44.415 9.217 1.672 1.00 0.00 H
339
+ ATOM 338 HA3 GLY A 21 43.090 8.860 0.932 1.00 0.00 H
340
+ ATOM 339 N GLU A 22 44.439 6.167 1.471 1.00 0.00 N
341
+ ATOM 340 CA GLU A 22 44.368 4.881 2.220 1.00 0.00 C
342
+ ATOM 341 C GLU A 22 45.450 4.863 3.301 1.00 0.00 C
343
+ ATOM 342 O GLU A 22 46.603 5.146 3.044 1.00 0.00 O
344
+ ATOM 343 CB GLU A 22 44.592 3.714 1.256 1.00 0.00 C
345
+ ATOM 344 CG GLU A 22 44.441 2.392 2.011 1.00 0.00 C
346
+ ATOM 345 CD GLU A 22 43.860 1.331 1.075 1.00 0.00 C
347
+ ATOM 346 OE1 GLU A 22 44.100 1.426 -0.117 1.00 0.00 O
348
+ ATOM 347 OE2 GLU A 22 43.184 0.442 1.566 1.00 0.00 O
349
+ ATOM 348 H GLU A 22 44.868 6.135 0.726 1.00 0.00 H
350
+ ATOM 349 HA GLU A 22 43.494 4.795 2.633 1.00 0.00 H
351
+ ATOM 350 HB2 GLU A 22 43.953 3.756 0.528 1.00 0.00 H
352
+ ATOM 351 HB3 GLU A 22 45.476 3.773 0.861 1.00 0.00 H
353
+ ATOM 352 HG2 GLU A 22 45.303 2.102 2.349 1.00 0.00 H
354
+ ATOM 353 HG3 GLU A 22 43.861 2.512 2.779 1.00 0.00 H
355
+ ATOM 354 N ARG A 23 45.088 4.533 4.510 1.00 0.00 N
356
+ ATOM 355 CA ARG A 23 46.097 4.498 5.605 1.00 0.00 C
357
+ ATOM 356 C ARG A 23 46.834 3.158 5.576 1.00 0.00 C
358
+ ATOM 357 O ARG A 23 46.237 2.114 5.404 1.00 0.00 O
359
+ ATOM 358 CB ARG A 23 45.394 4.664 6.954 1.00 0.00 C
360
+ ATOM 359 CG ARG A 23 45.264 6.152 7.283 1.00 0.00 C
361
+ ATOM 360 CD ARG A 23 45.129 6.330 8.796 1.00 0.00 C
362
+ ATOM 361 NE ARG A 23 43.748 6.788 9.120 1.00 0.00 N
363
+ ATOM 362 CZ ARG A 23 43.410 8.036 8.934 1.00 0.00 C
364
+ ATOM 363 NH1 ARG A 23 44.280 8.889 8.463 1.00 0.00 N
365
+ ATOM 364 NH2 ARG A 23 42.200 8.431 9.221 1.00 0.00 N
366
+ ATOM 365 H ARG A 23 44.287 4.325 4.743 1.00 0.00 H
367
+ ATOM 366 HA ARG A 23 46.733 5.220 5.481 1.00 0.00 H
368
+ ATOM 367 HB2 ARG A 23 44.517 4.252 6.925 1.00 0.00 H
369
+ ATOM 368 HB3 ARG A 23 45.897 4.212 7.649 1.00 0.00 H
370
+ ATOM 369 HG2 ARG A 23 46.041 6.634 6.959 1.00 0.00 H
371
+ ATOM 370 HG3 ARG A 23 44.490 6.526 6.833 1.00 0.00 H
372
+ ATOM 371 HD2 ARG A 23 45.317 5.493 9.248 1.00 0.00 H
373
+ ATOM 372 HD3 ARG A 23 45.778 6.977 9.115 1.00 0.00 H
374
+ ATOM 373 HE ARG A 23 43.172 6.229 9.430 1.00 0.00 H
375
+ ATOM 374 HH11 ARG A 23 45.078 8.630 8.274 1.00 0.00 H
376
+ ATOM 375 HH12 ARG A 23 44.055 9.710 8.341 1.00 0.00 H
377
+ ATOM 376 HH21 ARG A 23 41.627 7.870 9.532 1.00 0.00 H
378
+ ATOM 377 HH22 ARG A 23 41.976 9.252 9.099 1.00 0.00 H
379
+ ATOM 378 N LEU A 24 48.128 3.178 5.742 1.00 0.00 N
380
+ ATOM 379 CA LEU A 24 48.901 1.905 5.724 1.00 0.00 C
381
+ ATOM 380 C LEU A 24 49.873 1.883 6.905 1.00 0.00 C
382
+ ATOM 381 O LEU A 24 50.654 2.794 7.095 1.00 0.00 O
383
+ ATOM 382 CB LEU A 24 49.686 1.803 4.416 1.00 0.00 C
384
+ ATOM 383 CG LEU A 24 48.716 1.592 3.253 1.00 0.00 C
385
+ ATOM 384 CD1 LEU A 24 48.835 2.758 2.270 1.00 0.00 C
386
+ ATOM 385 CD2 LEU A 24 49.060 0.285 2.535 1.00 0.00 C
387
+ ATOM 386 H LEU A 24 48.596 3.889 5.866 1.00 0.00 H
388
+ ATOM 387 HA LEU A 24 48.290 1.155 5.793 1.00 0.00 H
389
+ ATOM 388 HB2 LEU A 24 50.204 2.611 4.275 1.00 0.00 H
390
+ ATOM 389 HB3 LEU A 24 50.316 1.067 4.462 1.00 0.00 H
391
+ ATOM 390 HG LEU A 24 47.809 1.547 3.593 1.00 0.00 H
392
+ ATOM 391 HD11 LEU A 24 48.220 2.624 1.532 1.00 0.00 H
393
+ ATOM 392 HD12 LEU A 24 48.619 3.588 2.724 1.00 0.00 H
394
+ ATOM 393 HD13 LEU A 24 49.742 2.803 1.929 1.00 0.00 H
395
+ ATOM 394 HD21 LEU A 24 48.445 0.150 1.797 1.00 0.00 H
396
+ ATOM 395 HD22 LEU A 24 49.967 0.331 2.195 1.00 0.00 H
397
+ ATOM 396 HD23 LEU A 24 48.985 -0.455 3.157 1.00 0.00 H
398
+ ATOM 397 N GLN A 25 49.832 0.850 7.700 1.00 0.00 N
399
+ ATOM 398 CA GLN A 25 50.755 0.773 8.866 1.00 0.00 C
400
+ ATOM 399 C GLN A 25 52.145 0.353 8.387 1.00 0.00 C
401
+ ATOM 400 O GLN A 25 52.401 -0.809 8.137 1.00 0.00 O
402
+ ATOM 401 CB GLN A 25 50.227 -0.256 9.868 1.00 0.00 C
403
+ ATOM 402 CG GLN A 25 50.580 0.188 11.288 1.00 0.00 C
404
+ ATOM 403 CD GLN A 25 49.888 -0.730 12.298 1.00 0.00 C
405
+ ATOM 404 OE1 GLN A 25 49.624 -1.880 12.009 1.00 0.00 O
406
+ ATOM 405 NE2 GLN A 25 49.581 -0.267 13.478 1.00 0.00 N
407
+ ATOM 406 H GLN A 25 49.299 0.181 7.609 1.00 0.00 H
408
+ ATOM 407 HA GLN A 25 50.809 1.642 9.294 1.00 0.00 H
409
+ ATOM 408 HB2 GLN A 25 49.266 -0.347 9.777 1.00 0.00 H
410
+ ATOM 409 HB3 GLN A 25 50.613 -1.127 9.686 1.00 0.00 H
411
+ ATOM 410 HG2 GLN A 25 51.541 0.160 11.416 1.00 0.00 H
412
+ ATOM 411 HG3 GLN A 25 50.302 1.107 11.428 1.00 0.00 H
413
+ ATOM 412 HE21 GLN A 25 49.768 0.547 13.682 1.00 0.00 H
414
+ ATOM 413 HE22 GLN A 25 49.192 -0.776 14.052 1.00 0.00 H
415
+ ATOM 414 N ILE A 26 53.045 1.288 8.255 1.00 0.00 N
416
+ ATOM 415 CA ILE A 26 54.417 0.939 7.790 1.00 0.00 C
417
+ ATOM 416 C ILE A 26 54.997 -0.154 8.689 1.00 0.00 C
418
+ ATOM 417 O ILE A 26 54.659 -0.262 9.851 1.00 0.00 O
419
+ ATOM 418 CB ILE A 26 55.309 2.182 7.851 1.00 0.00 C
420
+ ATOM 419 CG1 ILE A 26 54.923 3.141 6.723 1.00 0.00 C
421
+ ATOM 420 CG2 ILE A 26 56.774 1.770 7.686 1.00 0.00 C
422
+ ATOM 421 CD1 ILE A 26 54.988 2.405 5.384 1.00 0.00 C
423
+ ATOM 422 H ILE A 26 52.914 2.122 8.418 1.00 0.00 H
424
+ ATOM 423 HA ILE A 26 54.377 0.617 6.876 1.00 0.00 H
425
+ ATOM 424 HB ILE A 26 55.191 2.622 8.708 1.00 0.00 H
426
+ ATOM 425 HG12 ILE A 26 54.028 3.486 6.870 1.00 0.00 H
427
+ ATOM 426 HG13 ILE A 26 55.523 3.903 6.714 1.00 0.00 H
428
+ ATOM 427 HG21 ILE A 26 57.338 2.558 7.725 1.00 0.00 H
429
+ ATOM 428 HG22 ILE A 26 57.021 1.160 8.399 1.00 0.00 H
430
+ ATOM 429 HG23 ILE A 26 56.892 1.330 6.830 1.00 0.00 H
431
+ ATOM 430 HD11 ILE A 26 54.743 3.012 4.668 1.00 0.00 H
432
+ ATOM 431 HD12 ILE A 26 55.890 2.079 5.237 1.00 0.00 H
433
+ ATOM 432 HD13 ILE A 26 54.372 1.656 5.396 1.00 0.00 H
434
+ ATOM 433 N VAL A 27 55.871 -0.963 8.159 1.00 0.00 N
435
+ ATOM 434 CA VAL A 27 56.479 -2.050 8.978 1.00 0.00 C
436
+ ATOM 435 C VAL A 27 58.000 -1.933 8.918 1.00 0.00 C
437
+ ATOM 436 O VAL A 27 58.639 -1.490 9.852 1.00 0.00 O
438
+ ATOM 437 CB VAL A 27 56.053 -3.410 8.421 1.00 0.00 C
439
+ ATOM 438 CG1 VAL A 27 56.650 -4.523 9.284 1.00 0.00 C
440
+ ATOM 439 CG2 VAL A 27 54.526 -3.514 8.443 1.00 0.00 C
441
+ ATOM 440 H VAL A 27 56.141 -0.926 7.343 1.00 0.00 H
442
+ ATOM 441 HA VAL A 27 56.180 -1.970 9.897 1.00 0.00 H
443
+ ATOM 442 HB VAL A 27 56.371 -3.500 7.509 1.00 0.00 H
444
+ ATOM 443 HG11 VAL A 27 56.381 -5.386 8.932 1.00 0.00 H
445
+ ATOM 444 HG12 VAL A 27 57.618 -4.458 9.273 1.00 0.00 H
446
+ ATOM 445 HG13 VAL A 27 56.331 -4.432 10.195 1.00 0.00 H
447
+ ATOM 446 HG21 VAL A 27 54.255 -4.376 8.090 1.00 0.00 H
448
+ ATOM 447 HG22 VAL A 27 54.208 -3.424 9.355 1.00 0.00 H
449
+ ATOM 448 HG23 VAL A 27 54.145 -2.808 7.898 1.00 0.00 H
450
+ ATOM 449 N ASN A 28 58.582 -2.323 7.822 1.00 0.00 N
451
+ ATOM 450 CA ASN A 28 60.062 -2.234 7.688 1.00 0.00 C
452
+ ATOM 451 C ASN A 28 60.408 -1.161 6.656 1.00 0.00 C
453
+ ATOM 452 O ASN A 28 60.113 -1.296 5.484 1.00 0.00 O
454
+ ATOM 453 CB ASN A 28 60.617 -3.584 7.230 1.00 0.00 C
455
+ ATOM 454 CG ASN A 28 61.792 -3.983 8.124 1.00 0.00 C
456
+ ATOM 455 OD1 ASN A 28 62.329 -3.164 8.843 1.00 0.00 O
457
+ ATOM 456 ND2 ASN A 28 62.218 -5.216 8.110 1.00 0.00 N
458
+ ATOM 457 H ASN A 28 58.172 -2.642 7.137 1.00 0.00 H
459
+ ATOM 458 HA ASN A 28 60.454 -2.001 8.544 1.00 0.00 H
460
+ ATOM 459 HB2 ASN A 28 59.923 -4.260 7.271 1.00 0.00 H
461
+ ATOM 460 HB3 ASN A 28 60.906 -3.529 6.306 1.00 0.00 H
462
+ ATOM 461 HD21 ASN A 28 62.878 -5.448 8.609 1.00 0.00 H
463
+ ATOM 462 HD22 ASN A 28 61.838 -5.796 7.601 1.00 0.00 H
464
+ ATOM 463 N ASN A 29 61.025 -0.093 7.081 1.00 0.00 N
465
+ ATOM 464 CA ASN A 29 61.383 0.990 6.124 1.00 0.00 C
466
+ ATOM 465 C ASN A 29 62.880 1.289 6.223 1.00 0.00 C
467
+ ATOM 466 O ASN A 29 63.290 2.428 6.318 1.00 0.00 O
468
+ ATOM 467 CB ASN A 29 60.589 2.252 6.464 1.00 0.00 C
469
+ ATOM 468 CG ASN A 29 60.665 2.511 7.969 1.00 0.00 C
470
+ ATOM 469 OD1 ASN A 29 60.134 1.752 8.755 1.00 0.00 O
471
+ ATOM 470 ND2 ASN A 29 61.308 3.558 8.407 1.00 0.00 N
472
+ ATOM 471 H ASN A 29 61.254 0.049 7.898 1.00 0.00 H
473
+ ATOM 472 HA ASN A 29 61.170 0.705 5.221 1.00 0.00 H
474
+ ATOM 473 HB2 ASN A 29 60.945 3.011 5.977 1.00 0.00 H
475
+ ATOM 474 HB3 ASN A 29 59.664 2.148 6.190 1.00 0.00 H
476
+ ATOM 475 HD21 ASN A 29 61.356 3.711 9.252 1.00 0.00 H
477
+ ATOM 476 HD22 ASN A 29 61.684 4.095 7.851 1.00 0.00 H
478
+ ATOM 477 N THR A 30 63.700 0.275 6.200 1.00 0.00 N
479
+ ATOM 478 CA THR A 30 65.168 0.505 6.291 1.00 0.00 C
480
+ ATOM 479 C THR A 30 65.878 -0.298 5.199 1.00 0.00 C
481
+ ATOM 480 O THR A 30 67.086 -0.422 5.191 1.00 0.00 O
482
+ ATOM 481 CB THR A 30 65.671 0.057 7.666 1.00 0.00 C
483
+ ATOM 482 OG1 THR A 30 67.061 0.333 7.772 1.00 0.00 O
484
+ ATOM 483 CG2 THR A 30 65.431 -1.443 7.836 1.00 0.00 C
485
+ ATOM 484 H THR A 30 63.461 -0.549 6.134 1.00 0.00 H
486
+ ATOM 485 HA THR A 30 65.356 1.449 6.171 1.00 0.00 H
487
+ ATOM 486 HB THR A 30 65.192 0.538 8.359 1.00 0.00 H
488
+ ATOM 487 HG1 THR A 30 67.432 0.194 7.031 1.00 0.00 H
489
+ ATOM 488 HG21 THR A 30 65.750 -1.725 8.707 1.00 0.00 H
490
+ ATOM 489 HG22 THR A 30 64.482 -1.629 7.764 1.00 0.00 H
491
+ ATOM 490 HG23 THR A 30 65.909 -1.928 7.145 1.00 0.00 H
492
+ ATOM 491 N GLU A 31 65.136 -0.843 4.273 1.00 0.00 N
493
+ ATOM 492 CA GLU A 31 65.769 -1.634 3.182 1.00 0.00 C
494
+ ATOM 493 C GLU A 31 66.129 -0.702 2.026 1.00 0.00 C
495
+ ATOM 494 O GLU A 31 67.277 -0.578 1.647 1.00 0.00 O
496
+ ATOM 495 CB GLU A 31 64.791 -2.704 2.690 1.00 0.00 C
497
+ ATOM 496 CG GLU A 31 64.800 -3.887 3.661 1.00 0.00 C
498
+ ATOM 497 CD GLU A 31 64.624 -5.191 2.880 1.00 0.00 C
499
+ ATOM 498 OE1 GLU A 31 64.063 -5.139 1.798 1.00 0.00 O
500
+ ATOM 499 OE2 GLU A 31 65.054 -6.218 3.377 1.00 0.00 O
501
+ ATOM 500 H GLU A 31 64.279 -0.785 4.233 1.00 0.00 H
502
+ ATOM 501 HA GLU A 31 66.572 -2.063 3.517 1.00 0.00 H
503
+ ATOM 502 HB2 GLU A 31 63.897 -2.333 2.624 1.00 0.00 H
504
+ ATOM 503 HB3 GLU A 31 65.041 -3.001 1.801 1.00 0.00 H
505
+ ATOM 504 HG2 GLU A 31 65.634 -3.905 4.156 1.00 0.00 H
506
+ ATOM 505 HG3 GLU A 31 64.087 -3.789 4.311 1.00 0.00 H
507
+ ATOM 506 N GLY A 32 65.156 -0.044 1.467 1.00 0.00 N
508
+ ATOM 507 CA GLY A 32 65.436 0.885 0.336 1.00 0.00 C
509
+ ATOM 508 C GLY A 32 64.284 1.880 0.191 1.00 0.00 C
510
+ ATOM 509 O GLY A 32 63.870 2.508 1.146 1.00 0.00 O
511
+ ATOM 510 H GLY A 32 64.330 -0.098 1.700 1.00 0.00 H
512
+ ATOM 511 HA2 GLY A 32 66.267 1.360 0.494 1.00 0.00 H
513
+ ATOM 512 HA3 GLY A 32 65.547 0.383 -0.487 1.00 0.00 H
514
+ ATOM 513 N ASP A 33 63.764 2.032 -0.996 1.00 0.00 N
515
+ ATOM 514 CA ASP A 33 62.641 2.990 -1.200 1.00 0.00 C
516
+ ATOM 515 C ASP A 33 61.308 2.271 -0.985 1.00 0.00 C
517
+ ATOM 516 O ASP A 33 60.272 2.892 -0.861 1.00 0.00 O
518
+ ATOM 517 CB ASP A 33 62.696 3.548 -2.623 1.00 0.00 C
519
+ ATOM 518 CG ASP A 33 63.867 4.524 -2.744 1.00 0.00 C
520
+ ATOM 519 OD1 ASP A 33 64.991 4.061 -2.846 1.00 0.00 O
521
+ ATOM 520 OD2 ASP A 33 63.620 5.719 -2.732 1.00 0.00 O
522
+ ATOM 521 H ASP A 33 64.020 1.613 -1.702 1.00 0.00 H
523
+ ATOM 522 HA ASP A 33 62.721 3.718 -0.564 1.00 0.00 H
524
+ ATOM 523 HB2 ASP A 33 62.799 2.824 -3.261 1.00 0.00 H
525
+ ATOM 524 HB3 ASP A 33 61.864 3.998 -2.836 1.00 0.00 H
526
+ ATOM 525 N TRP A 34 61.322 0.968 -0.940 1.00 0.00 N
527
+ ATOM 526 CA TRP A 34 60.050 0.221 -0.731 1.00 0.00 C
528
+ ATOM 527 C TRP A 34 60.000 -0.300 0.707 1.00 0.00 C
529
+ ATOM 528 O TRP A 34 60.979 -0.785 1.237 1.00 0.00 O
530
+ ATOM 529 CB TRP A 34 59.975 -0.950 -1.712 1.00 0.00 C
531
+ ATOM 530 CG TRP A 34 59.711 -0.423 -3.087 1.00 0.00 C
532
+ ATOM 531 CD1 TRP A 34 60.596 0.278 -3.832 1.00 0.00 C
533
+ ATOM 532 CD2 TRP A 34 58.499 -0.535 -3.889 1.00 0.00 C
534
+ ATOM 533 NE1 TRP A 34 60.009 0.597 -5.043 1.00 0.00 N
535
+ ATOM 534 CE2 TRP A 34 58.715 0.120 -5.125 1.00 0.00 C
536
+ ATOM 535 CE3 TRP A 34 57.248 -1.137 -3.668 1.00 0.00 C
537
+ ATOM 536 CZ2 TRP A 34 57.723 0.176 -6.107 1.00 0.00 C
538
+ ATOM 537 CZ3 TRP A 34 56.248 -1.082 -4.653 1.00 0.00 C
539
+ ATOM 538 CH2 TRP A 34 56.485 -0.426 -5.870 1.00 0.00 C
540
+ ATOM 539 H TRP A 34 62.025 0.480 -1.023 1.00 0.00 H
541
+ ATOM 540 HA TRP A 34 59.296 0.811 -0.885 1.00 0.00 H
542
+ ATOM 541 HB2 TRP A 34 60.806 -1.450 -1.700 1.00 0.00 H
543
+ ATOM 542 HB3 TRP A 34 59.271 -1.563 -1.448 1.00 0.00 H
544
+ ATOM 543 HD1 TRP A 34 61.459 0.508 -3.572 1.00 0.00 H
545
+ ATOM 544 HE1 TRP A 34 60.401 1.038 -5.668 1.00 0.00 H
546
+ ATOM 545 HE3 TRP A 34 57.081 -1.575 -2.864 1.00 0.00 H
547
+ ATOM 546 HZ2 TRP A 34 57.886 0.611 -6.913 1.00 0.00 H
548
+ ATOM 547 HZ3 TRP A 34 55.424 -1.483 -4.497 1.00 0.00 H
549
+ ATOM 548 HH2 TRP A 34 55.819 -0.392 -6.518 1.00 0.00 H
550
+ ATOM 549 N TRP A 35 58.866 -0.191 1.343 1.00 0.00 N
551
+ ATOM 550 CA TRP A 35 58.745 -0.663 2.751 1.00 0.00 C
552
+ ATOM 551 C TRP A 35 57.597 -1.668 2.857 1.00 0.00 C
553
+ ATOM 552 O TRP A 35 56.753 -1.751 1.989 1.00 0.00 O
554
+ ATOM 553 CB TRP A 35 58.445 0.536 3.649 1.00 0.00 C
555
+ ATOM 554 CG TRP A 35 59.409 1.637 3.356 1.00 0.00 C
556
+ ATOM 555 CD1 TRP A 35 60.700 1.478 2.981 1.00 0.00 C
557
+ ATOM 556 CD2 TRP A 35 59.172 3.065 3.411 1.00 0.00 C
558
+ ATOM 557 NE1 TRP A 35 61.269 2.727 2.804 1.00 0.00 N
559
+ ATOM 558 CE2 TRP A 35 60.362 3.739 3.057 1.00 0.00 C
560
+ ATOM 559 CE3 TRP A 35 58.043 3.827 3.732 1.00 0.00 C
561
+ ATOM 560 CZ2 TRP A 35 60.427 5.133 3.024 1.00 0.00 C
562
+ ATOM 561 CZ3 TRP A 35 58.099 5.229 3.700 1.00 0.00 C
563
+ ATOM 562 CH2 TRP A 35 59.290 5.882 3.346 1.00 0.00 C
564
+ ATOM 563 H TRP A 35 58.148 0.144 1.008 1.00 0.00 H
565
+ ATOM 564 HA TRP A 35 59.572 -1.088 3.026 1.00 0.00 H
566
+ ATOM 565 HB2 TRP A 35 57.536 0.842 3.502 1.00 0.00 H
567
+ ATOM 566 HB3 TRP A 35 58.510 0.277 4.582 1.00 0.00 H
568
+ ATOM 567 HD1 TRP A 35 61.133 0.664 2.862 1.00 0.00 H
569
+ ATOM 568 HE1 TRP A 35 62.085 2.857 2.566 1.00 0.00 H
570
+ ATOM 569 HE3 TRP A 35 57.250 3.402 3.968 1.00 0.00 H
571
+ ATOM 570 HZ2 TRP A 35 61.219 5.560 2.790 1.00 0.00 H
572
+ ATOM 571 HZ3 TRP A 35 57.344 5.728 3.914 1.00 0.00 H
573
+ ATOM 572 HH2 TRP A 35 59.323 6.811 3.326 1.00 0.00 H
574
+ ATOM 573 N LEU A 36 57.547 -2.426 3.917 1.00 0.00 N
575
+ ATOM 574 CA LEU A 36 56.439 -3.409 4.069 1.00 0.00 C
576
+ ATOM 575 C LEU A 36 55.282 -2.742 4.815 1.00 0.00 C
577
+ ATOM 576 O LEU A 36 55.410 -2.365 5.962 1.00 0.00 O
578
+ ATOM 577 CB LEU A 36 56.932 -4.625 4.855 1.00 0.00 C
579
+ ATOM 578 CG LEU A 36 55.871 -5.728 4.812 1.00 0.00 C
580
+ ATOM 579 CD1 LEU A 36 55.770 -6.295 3.394 1.00 0.00 C
581
+ ATOM 580 CD2 LEU A 36 56.267 -6.848 5.775 1.00 0.00 C
582
+ ATOM 581 H LEU A 36 58.116 -2.410 4.561 1.00 0.00 H
583
+ ATOM 582 HA LEU A 36 56.138 -3.702 3.195 1.00 0.00 H
584
+ ATOM 583 HB2 LEU A 36 57.765 -4.950 4.478 1.00 0.00 H
585
+ ATOM 584 HB3 LEU A 36 57.115 -4.375 5.774 1.00 0.00 H
586
+ ATOM 585 HG LEU A 36 55.013 -5.358 5.072 1.00 0.00 H
587
+ ATOM 586 HD11 LEU A 36 55.097 -6.993 3.372 1.00 0.00 H
588
+ ATOM 587 HD12 LEU A 36 55.522 -5.587 2.779 1.00 0.00 H
589
+ ATOM 588 HD13 LEU A 36 56.627 -6.665 3.131 1.00 0.00 H
590
+ ATOM 589 HD21 LEU A 36 55.597 -7.549 5.750 1.00 0.00 H
591
+ ATOM 590 HD22 LEU A 36 57.126 -7.213 5.511 1.00 0.00 H
592
+ ATOM 591 HD23 LEU A 36 56.330 -6.493 6.676 1.00 0.00 H
593
+ ATOM 592 N ALA A 37 54.156 -2.582 4.174 1.00 0.00 N
594
+ ATOM 593 CA ALA A 37 53.008 -1.926 4.859 1.00 0.00 C
595
+ ATOM 594 C ALA A 37 51.941 -2.965 5.205 1.00 0.00 C
596
+ ATOM 595 O ALA A 37 51.836 -4.000 4.577 1.00 0.00 O
597
+ ATOM 596 CB ALA A 37 52.403 -0.865 3.938 1.00 0.00 C
598
+ ATOM 597 H ALA A 37 54.010 -2.829 3.363 1.00 0.00 H
599
+ ATOM 598 HA ALA A 37 53.323 -1.509 5.676 1.00 0.00 H
600
+ ATOM 599 HB1 ALA A 37 51.655 -0.438 4.384 1.00 0.00 H
601
+ ATOM 600 HB2 ALA A 37 53.076 -0.199 3.725 1.00 0.00 H
602
+ ATOM 601 HB3 ALA A 37 52.094 -1.285 3.120 1.00 0.00 H
603
+ ATOM 602 N HIS A 38 51.144 -2.688 6.201 1.00 0.00 N
604
+ ATOM 603 CA HIS A 38 50.075 -3.646 6.597 1.00 0.00 C
605
+ ATOM 604 C HIS A 38 48.719 -2.937 6.532 1.00 0.00 C
606
+ ATOM 605 O HIS A 38 48.439 -2.041 7.304 1.00 0.00 O
607
+ ATOM 606 CB HIS A 38 50.336 -4.136 8.026 1.00 0.00 C
608
+ ATOM 607 CG HIS A 38 49.099 -4.799 8.571 1.00 0.00 C
609
+ ATOM 608 ND1 HIS A 38 48.798 -6.127 8.315 1.00 0.00 N
610
+ ATOM 609 CD2 HIS A 38 48.079 -4.328 9.360 1.00 0.00 C
611
+ ATOM 610 CE1 HIS A 38 47.639 -6.407 8.939 1.00 0.00 C
612
+ ATOM 611 NE2 HIS A 38 47.158 -5.346 9.591 1.00 0.00 N
613
+ ATOM 612 H HIS A 38 51.181 -1.969 6.672 1.00 0.00 H
614
+ ATOM 613 HA HIS A 38 50.072 -4.406 5.994 1.00 0.00 H
615
+ ATOM 614 HB2 HIS A 38 51.078 -4.761 8.032 1.00 0.00 H
616
+ ATOM 615 HB3 HIS A 38 50.589 -3.390 8.592 1.00 0.00 H
617
+ ATOM 616 HD1 HIS A 38 49.266 -6.673 7.843 1.00 0.00 H
618
+ ATOM 617 HD2 HIS A 38 48.013 -3.461 9.690 1.00 0.00 H
619
+ ATOM 618 HE1 HIS A 38 47.224 -7.239 8.919 1.00 0.00 H
620
+ ATOM 619 HE2 HIS A 38 46.435 -5.301 10.054 1.00 0.00 H
621
+ ATOM 620 N SER A 39 47.876 -3.330 5.617 1.00 0.00 N
622
+ ATOM 621 CA SER A 39 46.542 -2.676 5.504 1.00 0.00 C
623
+ ATOM 622 C SER A 39 45.710 -2.998 6.747 1.00 0.00 C
624
+ ATOM 623 O SER A 39 45.574 -4.141 7.136 1.00 0.00 O
625
+ ATOM 624 CB SER A 39 45.823 -3.197 4.259 1.00 0.00 C
626
+ ATOM 625 OG SER A 39 46.556 -2.820 3.101 1.00 0.00 O
627
+ ATOM 626 H SER A 39 48.025 -3.958 5.049 1.00 0.00 H
628
+ ATOM 627 HA SER A 39 46.657 -1.716 5.432 1.00 0.00 H
629
+ ATOM 628 HB2 SER A 39 45.739 -4.162 4.301 1.00 0.00 H
630
+ ATOM 629 HB3 SER A 39 44.924 -2.836 4.217 1.00 0.00 H
631
+ ATOM 630 HG SER A 39 46.235 -3.207 2.428 1.00 0.00 H
632
+ ATOM 631 N LEU A 40 45.150 -1.999 7.372 1.00 0.00 N
633
+ ATOM 632 CA LEU A 40 44.327 -2.248 8.588 1.00 0.00 C
634
+ ATOM 633 C LEU A 40 42.871 -2.477 8.179 1.00 0.00 C
635
+ ATOM 634 O LEU A 40 42.069 -2.967 8.949 1.00 0.00 O
636
+ ATOM 635 CB LEU A 40 44.412 -1.037 9.519 1.00 0.00 C
637
+ ATOM 636 CG LEU A 40 45.847 -0.882 10.027 1.00 0.00 C
638
+ ATOM 637 CD1 LEU A 40 46.021 0.501 10.657 1.00 0.00 C
639
+ ATOM 638 CD2 LEU A 40 46.134 -1.959 11.075 1.00 0.00 C
640
+ ATOM 639 H LEU A 40 45.215 -1.174 7.137 1.00 0.00 H
641
+ ATOM 640 HA LEU A 40 44.661 -3.033 9.049 1.00 0.00 H
642
+ ATOM 641 HB2 LEU A 40 44.137 -0.235 9.048 1.00 0.00 H
643
+ ATOM 642 HB3 LEU A 40 43.804 -1.149 10.267 1.00 0.00 H
644
+ ATOM 643 HG LEU A 40 46.464 -0.978 9.285 1.00 0.00 H
645
+ ATOM 644 HD11 LEU A 40 46.931 0.598 10.979 1.00 0.00 H
646
+ ATOM 645 HD12 LEU A 40 45.838 1.184 9.993 1.00 0.00 H
647
+ ATOM 646 HD13 LEU A 40 45.404 0.599 11.399 1.00 0.00 H
648
+ ATOM 647 HD21 LEU A 40 47.043 -1.862 11.398 1.00 0.00 H
649
+ ATOM 648 HD22 LEU A 40 45.516 -1.862 11.816 1.00 0.00 H
650
+ ATOM 649 HD23 LEU A 40 46.025 -2.836 10.676 1.00 0.00 H
651
+ ATOM 650 N THR A 41 42.522 -2.125 6.972 1.00 0.00 N
652
+ ATOM 651 CA THR A 41 41.118 -2.324 6.515 1.00 0.00 C
653
+ ATOM 652 C THR A 41 40.795 -3.819 6.497 1.00 0.00 C
654
+ ATOM 653 O THR A 41 39.828 -4.263 7.084 1.00 0.00 O
655
+ ATOM 654 CB THR A 41 40.954 -1.750 5.105 1.00 0.00 C
656
+ ATOM 655 OG1 THR A 41 41.716 -0.557 4.990 1.00 0.00 O
657
+ ATOM 656 CG2 THR A 41 39.478 -1.442 4.846 1.00 0.00 C
658
+ ATOM 657 H THR A 41 43.050 -1.774 6.391 1.00 0.00 H
659
+ ATOM 658 HA THR A 41 40.513 -1.869 7.122 1.00 0.00 H
660
+ ATOM 659 HB THR A 41 41.266 -2.397 4.454 1.00 0.00 H
661
+ ATOM 660 HG1 THR A 41 41.564 -0.198 4.246 1.00 0.00 H
662
+ ATOM 661 HG21 THR A 41 39.375 -1.078 3.953 1.00 0.00 H
663
+ ATOM 662 HG22 THR A 41 38.958 -2.257 4.925 1.00 0.00 H
664
+ ATOM 663 HG23 THR A 41 39.163 -0.795 5.496 1.00 0.00 H
665
+ ATOM 664 N THR A 42 41.597 -4.600 5.827 1.00 0.00 N
666
+ ATOM 665 CA THR A 42 41.336 -6.066 5.773 1.00 0.00 C
667
+ ATOM 666 C THR A 42 42.322 -6.793 6.690 1.00 0.00 C
668
+ ATOM 667 O THR A 42 42.000 -7.798 7.292 1.00 0.00 O
669
+ ATOM 668 CB THR A 42 41.513 -6.563 4.336 1.00 0.00 C
670
+ ATOM 669 OG1 THR A 42 41.546 -5.451 3.453 1.00 0.00 O
671
+ ATOM 670 CG2 THR A 42 40.347 -7.480 3.964 1.00 0.00 C
672
+ ATOM 671 H THR A 42 42.292 -4.336 5.395 1.00 0.00 H
673
+ ATOM 672 HA THR A 42 40.429 -6.245 6.067 1.00 0.00 H
674
+ ATOM 673 HB THR A 42 42.345 -7.057 4.264 1.00 0.00 H
675
+ ATOM 674 HG1 THR A 42 41.507 -5.722 2.659 1.00 0.00 H
676
+ ATOM 675 HG21 THR A 42 40.460 -7.794 3.053 1.00 0.00 H
677
+ ATOM 676 HG22 THR A 42 40.327 -8.239 4.568 1.00 0.00 H
678
+ ATOM 677 HG23 THR A 42 39.514 -6.989 4.035 1.00 0.00 H
679
+ ATOM 678 N GLY A 43 43.522 -6.292 6.800 1.00 0.00 N
680
+ ATOM 679 CA GLY A 43 44.528 -6.955 7.678 1.00 0.00 C
681
+ ATOM 680 C GLY A 43 45.424 -7.863 6.834 1.00 0.00 C
682
+ ATOM 681 O GLY A 43 45.512 -9.053 7.064 1.00 0.00 O
683
+ ATOM 682 H GLY A 43 43.798 -5.585 6.396 1.00 0.00 H
684
+ ATOM 683 HA2 GLY A 43 45.065 -6.287 8.132 1.00 0.00 H
685
+ ATOM 684 HA3 GLY A 43 44.080 -7.474 8.364 1.00 0.00 H
686
+ ATOM 685 N GLN A 44 46.091 -7.311 5.856 1.00 0.00 N
687
+ ATOM 686 CA GLN A 44 46.981 -8.143 4.998 1.00 0.00 C
688
+ ATOM 687 C GLN A 44 48.329 -7.439 4.829 1.00 0.00 C
689
+ ATOM 688 O GLN A 44 48.423 -6.231 4.909 1.00 0.00 O
690
+ ATOM 689 CB GLN A 44 46.331 -8.335 3.626 1.00 0.00 C
691
+ ATOM 690 CG GLN A 44 45.267 -9.432 3.711 1.00 0.00 C
692
+ ATOM 691 CD GLN A 44 45.424 -10.389 2.528 1.00 0.00 C
693
+ ATOM 692 OE1 GLN A 44 46.396 -11.113 2.442 1.00 0.00 O
694
+ ATOM 693 NE2 GLN A 44 44.501 -10.424 1.606 1.00 0.00 N
695
+ ATOM 694 H GLN A 44 46.063 -6.476 5.653 1.00 0.00 H
696
+ ATOM 695 HA GLN A 44 47.118 -9.008 5.416 1.00 0.00 H
697
+ ATOM 696 HB2 GLN A 44 45.929 -7.504 3.329 1.00 0.00 H
698
+ ATOM 697 HB3 GLN A 44 47.004 -8.574 2.970 1.00 0.00 H
699
+ ATOM 698 HG2 GLN A 44 45.355 -9.918 4.546 1.00 0.00 H
700
+ ATOM 699 HG3 GLN A 44 44.381 -9.038 3.705 1.00 0.00 H
701
+ ATOM 700 HE21 GLN A 44 43.813 -9.912 1.667 1.00 0.00 H
702
+ ATOM 701 HE22 GLN A 44 44.581 -10.959 0.938 1.00 0.00 H
703
+ ATOM 702 N THR A 45 49.374 -8.186 4.594 1.00 0.00 N
704
+ ATOM 703 CA THR A 45 50.714 -7.557 4.419 1.00 0.00 C
705
+ ATOM 704 C THR A 45 50.959 -7.295 2.932 1.00 0.00 C
706
+ ATOM 705 O THR A 45 50.363 -7.917 2.075 1.00 0.00 O
707
+ ATOM 706 CB THR A 45 51.796 -8.500 4.958 1.00 0.00 C
708
+ ATOM 707 OG1 THR A 45 51.791 -8.457 6.378 1.00 0.00 O
709
+ ATOM 708 CG2 THR A 45 53.169 -8.066 4.438 1.00 0.00 C
710
+ ATOM 709 H THR A 45 49.360 -9.043 4.528 1.00 0.00 H
711
+ ATOM 710 HA THR A 45 50.746 -6.719 4.906 1.00 0.00 H
712
+ ATOM 711 HB THR A 45 51.613 -9.404 4.658 1.00 0.00 H
713
+ ATOM 712 HG1 THR A 45 52.464 -8.863 6.673 1.00 0.00 H
714
+ ATOM 713 HG21 THR A 45 53.850 -8.665 4.782 1.00 0.00 H
715
+ ATOM 714 HG22 THR A 45 53.172 -8.096 3.468 1.00 0.00 H
716
+ ATOM 715 HG23 THR A 45 53.356 -7.161 4.734 1.00 0.00 H
717
+ ATOM 716 N GLY A 46 51.834 -6.381 2.618 1.00 0.00 N
718
+ ATOM 717 CA GLY A 46 52.116 -6.087 1.186 1.00 0.00 C
719
+ ATOM 718 C GLY A 46 53.089 -4.913 1.080 1.00 0.00 C
720
+ ATOM 719 O GLY A 46 52.803 -3.813 1.513 1.00 0.00 O
721
+ ATOM 720 H GLY A 46 52.282 -5.913 3.184 1.00 0.00 H
722
+ ATOM 721 HA2 GLY A 46 52.493 -6.870 0.755 1.00 0.00 H
723
+ ATOM 722 HA3 GLY A 46 51.291 -5.877 0.722 1.00 0.00 H
724
+ ATOM 723 N TYR A 47 54.237 -5.135 0.500 1.00 0.00 N
725
+ ATOM 724 CA TYR A 47 55.221 -4.036 0.354 1.00 0.00 C
726
+ ATOM 725 C TYR A 47 54.510 -2.795 -0.190 1.00 0.00 C
727
+ ATOM 726 O TYR A 47 53.344 -2.833 -0.528 1.00 0.00 O
728
+ ATOM 727 CB TYR A 47 56.314 -4.470 -0.621 1.00 0.00 C
729
+ ATOM 728 CG TYR A 47 57.102 -5.615 -0.028 1.00 0.00 C
730
+ ATOM 729 CD1 TYR A 47 57.660 -5.497 1.252 1.00 0.00 C
731
+ ATOM 730 CD2 TYR A 47 57.278 -6.796 -0.760 1.00 0.00 C
732
+ ATOM 731 CE1 TYR A 47 58.392 -6.557 1.797 1.00 0.00 C
733
+ ATOM 732 CE2 TYR A 47 58.012 -7.856 -0.214 1.00 0.00 C
734
+ ATOM 733 CZ TYR A 47 58.568 -7.737 1.065 1.00 0.00 C
735
+ ATOM 734 OH TYR A 47 59.291 -8.782 1.603 1.00 0.00 O
736
+ ATOM 735 H TYR A 47 54.486 -5.894 0.181 1.00 0.00 H
737
+ ATOM 736 HA TYR A 47 55.618 -3.830 1.215 1.00 0.00 H
738
+ ATOM 737 HB2 TYR A 47 55.918 -4.741 -1.464 1.00 0.00 H
739
+ ATOM 738 HB3 TYR A 47 56.904 -3.724 -0.811 1.00 0.00 H
740
+ ATOM 739 HD1 TYR A 47 57.544 -4.714 1.739 1.00 0.00 H
741
+ ATOM 740 HD2 TYR A 47 56.907 -6.876 -1.609 1.00 0.00 H
742
+ ATOM 741 HE1 TYR A 47 58.762 -6.478 2.646 1.00 0.00 H
743
+ ATOM 742 HE2 TYR A 47 58.130 -8.639 -0.701 1.00 0.00 H
744
+ ATOM 743 HH TYR A 47 59.278 -9.434 1.074 1.00 0.00 H
745
+ ATOM 744 N ILE A 48 55.202 -1.694 -0.275 1.00 0.00 N
746
+ ATOM 745 CA ILE A 48 54.567 -0.451 -0.792 1.00 0.00 C
747
+ ATOM 746 C ILE A 48 55.661 0.519 -1.246 1.00 0.00 C
748
+ ATOM 747 O ILE A 48 56.722 0.569 -0.658 1.00 0.00 O
749
+ ATOM 748 CB ILE A 48 53.748 0.200 0.323 1.00 0.00 C
750
+ ATOM 749 CG1 ILE A 48 54.513 0.088 1.643 1.00 0.00 C
751
+ ATOM 750 CG2 ILE A 48 52.400 -0.513 0.452 1.00 0.00 C
752
+ ATOM 751 CD1 ILE A 48 54.415 1.410 2.405 1.00 0.00 C
753
+ ATOM 752 H ILE A 48 56.028 -1.616 -0.050 1.00 0.00 H
754
+ ATOM 753 HA ILE A 48 53.987 -0.666 -1.539 1.00 0.00 H
755
+ ATOM 754 HB ILE A 48 53.598 1.135 0.112 1.00 0.00 H
756
+ ATOM 755 HG12 ILE A 48 54.148 -0.633 2.179 1.00 0.00 H
757
+ ATOM 756 HG13 ILE A 48 55.443 -0.129 1.471 1.00 0.00 H
758
+ ATOM 757 HG21 ILE A 48 51.881 -0.099 1.160 1.00 0.00 H
759
+ ATOM 758 HG22 ILE A 48 51.916 -0.444 -0.386 1.00 0.00 H
760
+ ATOM 759 HG23 ILE A 48 52.547 -1.448 0.664 1.00 0.00 H
761
+ ATOM 760 HD11 ILE A 48 54.900 1.338 3.242 1.00 0.00 H
762
+ ATOM 761 HD12 ILE A 48 54.799 2.122 1.869 1.00 0.00 H
763
+ ATOM 762 HD13 ILE A 48 53.484 1.610 2.588 1.00 0.00 H
764
+ ATOM 763 N PRO A 49 55.367 1.271 -2.274 1.00 0.00 N
765
+ ATOM 764 CA PRO A 49 56.309 2.262 -2.820 1.00 0.00 C
766
+ ATOM 765 C PRO A 49 56.366 3.490 -1.904 1.00 0.00 C
767
+ ATOM 766 O PRO A 49 55.389 4.188 -1.719 1.00 0.00 O
768
+ ATOM 767 CB PRO A 49 55.715 2.607 -4.188 1.00 0.00 C
769
+ ATOM 768 CG PRO A 49 54.216 2.237 -4.119 1.00 0.00 C
770
+ ATOM 769 CD PRO A 49 54.073 1.206 -2.983 1.00 0.00 C
771
+ ATOM 770 HA PRO A 49 57.220 1.937 -2.889 1.00 0.00 H
772
+ ATOM 771 HB2 PRO A 49 55.829 3.550 -4.387 1.00 0.00 H
773
+ ATOM 772 HB3 PRO A 49 56.161 2.112 -4.893 1.00 0.00 H
774
+ ATOM 773 HG2 PRO A 49 53.674 3.022 -3.943 1.00 0.00 H
775
+ ATOM 774 HG3 PRO A 49 53.913 1.866 -4.962 1.00 0.00 H
776
+ ATOM 775 HD2 PRO A 49 53.334 1.427 -2.394 1.00 0.00 H
777
+ ATOM 776 HD3 PRO A 49 53.903 0.316 -3.330 1.00 0.00 H
778
+ ATOM 777 N SER A 50 57.504 3.743 -1.315 1.00 0.00 N
779
+ ATOM 778 CA SER A 50 57.635 4.905 -0.394 1.00 0.00 C
780
+ ATOM 779 C SER A 50 57.469 6.218 -1.161 1.00 0.00 C
781
+ ATOM 780 O SER A 50 57.050 7.216 -0.609 1.00 0.00 O
782
+ ATOM 781 CB SER A 50 59.017 4.870 0.250 1.00 0.00 C
783
+ ATOM 782 OG SER A 50 59.999 5.201 -0.724 1.00 0.00 O
784
+ ATOM 783 H SER A 50 58.220 3.277 -1.416 1.00 0.00 H
785
+ ATOM 784 HA SER A 50 56.944 4.852 0.285 1.00 0.00 H
786
+ ATOM 785 HB2 SER A 50 59.056 5.496 0.990 1.00 0.00 H
787
+ ATOM 786 HB3 SER A 50 59.193 3.989 0.615 1.00 0.00 H
788
+ ATOM 787 HG SER A 50 60.347 4.497 -1.022 1.00 0.00 H
789
+ ATOM 788 N ASN A 51 57.797 6.234 -2.422 1.00 0.00 N
790
+ ATOM 789 CA ASN A 51 57.661 7.487 -3.205 1.00 0.00 C
791
+ ATOM 790 C ASN A 51 56.177 7.812 -3.388 1.00 0.00 C
792
+ ATOM 791 O ASN A 51 55.816 8.885 -3.831 1.00 0.00 O
793
+ ATOM 792 CB ASN A 51 58.311 7.284 -4.570 1.00 0.00 C
794
+ ATOM 793 CG ASN A 51 57.467 6.303 -5.379 1.00 0.00 C
795
+ ATOM 794 OD1 ASN A 51 56.799 5.459 -4.816 1.00 0.00 O
796
+ ATOM 795 ND2 ASN A 51 57.473 6.371 -6.683 1.00 0.00 N
797
+ ATOM 796 H ASN A 51 58.097 5.558 -2.861 1.00 0.00 H
798
+ ATOM 797 HA ASN A 51 58.094 8.219 -2.739 1.00 0.00 H
799
+ ATOM 798 HB2 ASN A 51 58.381 8.131 -5.037 1.00 0.00 H
800
+ ATOM 799 HB3 ASN A 51 59.213 6.943 -4.465 1.00 0.00 H
801
+ ATOM 800 HD21 ASN A 51 57.004 5.818 -7.145 1.00 0.00 H
802
+ ATOM 801 HD22 ASN A 51 57.946 6.969 -7.080 1.00 0.00 H
803
+ ATOM 802 N TYR A 52 55.315 6.889 -3.060 1.00 0.00 N
804
+ ATOM 803 CA TYR A 52 53.855 7.137 -3.224 1.00 0.00 C
805
+ ATOM 804 C TYR A 52 53.215 7.390 -1.857 1.00 0.00 C
806
+ ATOM 805 O TYR A 52 52.086 7.830 -1.764 1.00 0.00 O
807
+ ATOM 806 CB TYR A 52 53.205 5.908 -3.865 1.00 0.00 C
808
+ ATOM 807 CG TYR A 52 53.342 5.976 -5.369 1.00 0.00 C
809
+ ATOM 808 CD1 TYR A 52 54.342 6.765 -5.956 1.00 0.00 C
810
+ ATOM 809 CD2 TYR A 52 52.475 5.234 -6.179 1.00 0.00 C
811
+ ATOM 810 CE1 TYR A 52 54.472 6.811 -7.348 1.00 0.00 C
812
+ ATOM 811 CE2 TYR A 52 52.603 5.283 -7.571 1.00 0.00 C
813
+ ATOM 812 CZ TYR A 52 53.601 6.071 -8.156 1.00 0.00 C
814
+ ATOM 813 OH TYR A 52 53.727 6.115 -9.529 1.00 0.00 O
815
+ ATOM 814 H TYR A 52 55.521 6.116 -2.744 1.00 0.00 H
816
+ ATOM 815 HA TYR A 52 53.722 7.914 -3.789 1.00 0.00 H
817
+ ATOM 816 HB2 TYR A 52 53.624 5.100 -3.531 1.00 0.00 H
818
+ ATOM 817 HB3 TYR A 52 52.268 5.864 -3.620 1.00 0.00 H
819
+ ATOM 818 HD1 TYR A 52 54.919 7.258 -5.419 1.00 0.00 H
820
+ ATOM 819 HD2 TYR A 52 51.813 4.708 -5.791 1.00 0.00 H
821
+ ATOM 820 HE1 TYR A 52 55.137 7.333 -7.736 1.00 0.00 H
822
+ ATOM 821 HE2 TYR A 52 52.024 4.792 -8.108 1.00 0.00 H
823
+ ATOM 822 HH TYR A 52 53.093 5.692 -9.882 1.00 0.00 H
824
+ ATOM 823 N VAL A 53 53.923 7.113 -0.794 1.00 0.00 N
825
+ ATOM 824 CA VAL A 53 53.343 7.338 0.561 1.00 0.00 C
826
+ ATOM 825 C VAL A 53 54.125 8.433 1.280 1.00 0.00 C
827
+ ATOM 826 O VAL A 53 55.207 8.813 0.878 1.00 0.00 O
828
+ ATOM 827 CB VAL A 53 53.406 6.043 1.377 1.00 0.00 C
829
+ ATOM 828 CG1 VAL A 53 54.793 5.410 1.245 1.00 0.00 C
830
+ ATOM 829 CG2 VAL A 53 53.130 6.340 2.852 1.00 0.00 C
831
+ ATOM 830 H VAL A 53 54.724 6.801 -0.804 1.00 0.00 H
832
+ ATOM 831 HA VAL A 53 52.417 7.612 0.468 1.00 0.00 H
833
+ ATOM 832 HB VAL A 53 52.735 5.430 1.039 1.00 0.00 H
834
+ ATOM 833 HG11 VAL A 53 54.826 4.591 1.764 1.00 0.00 H
835
+ ATOM 834 HG12 VAL A 53 54.970 5.209 0.313 1.00 0.00 H
836
+ ATOM 835 HG13 VAL A 53 55.464 6.028 1.575 1.00 0.00 H
837
+ ATOM 836 HG21 VAL A 53 53.172 5.516 3.362 1.00 0.00 H
838
+ ATOM 837 HG22 VAL A 53 53.796 6.961 3.187 1.00 0.00 H
839
+ ATOM 838 HG23 VAL A 53 52.248 6.732 2.944 1.00 0.00 H
840
+ ATOM 839 N ALA A 54 53.579 8.939 2.346 1.00 0.00 N
841
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+ TER 875 SER A 56
877
+ END
1rd4/1rd4_ligand.mol2 ADDED
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+ $$$$
1rd4/1rd4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1rd4/1rd4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1uyh/1uyh_ligand.mol2 ADDED
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1
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The diff for this file is too large to render. See raw diff
 
1uyh/1uyh_protein_processed_fix.pdb ADDED
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1xoe/1xoe_ligand.mol2 ADDED
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1xoe/1xoe_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1xoe/1xoe_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2a2g/2a2g_ligand.mol2 ADDED
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2a2g/2a2g_protein_processed_fix.pdb ADDED
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2ihj/2ihj_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ihj/2ihj_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2lk1/2lk1_ligand.mol2 ADDED
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1
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+ ###
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+ 12 O10 -0.0820 2.3300 12.1660 O.2 1 AQN -0.3611
25
+ 13 C11 1.0320 2.0110 10.0970 C.ar 1 AQN 0.0520
26
+ 14 C12 2.2900 1.8650 10.6870 C.ar 1 AQN -0.0367
27
+ 15 C13 3.4180 1.6450 9.8930 C.ar 1 AQN -0.0301
28
+ 16 C14 3.2870 1.5180 8.5100 C.ar 1 AQN 0.0610
29
+ 17 S15 4.7330 1.3150 7.4940 S.o2 1 AQN -0.1600
30
+ 18 OS1 5.7560 0.6260 8.2560 O.co2 1 AQN -0.4792
31
+ 19 OS2 4.3120 0.7800 6.2220 O.co2 1 AQN -0.4792
32
+ 20 OS3 5.1740 2.7350 7.2840 O.co2 1 AQN -0.4792
33
+ 21 H 1.8974 1.4013 6.8658 H 1 AQN 0.0700
34
+ 22 H -3.0026 2.6171 7.2331 H 1 AQN 0.0682
35
+ 23 H -5.0120 2.9962 8.6486 H 1 AQN 0.0664
36
+ 24 H -4.7972 3.0335 11.1272 H 1 AQN 0.0664
37
+ 25 H -2.5738 2.7000 12.1856 H 1 AQN 0.0682
38
+ 26 H 2.3916 1.9230 11.7707 H 1 AQN 0.0683
39
+ 27 H 4.4026 1.5724 10.3550 H 1 AQN 0.0682
40
+ @<TRIPOS>BOND
41
+ 1 1 2 ar
42
+ 2 1 16 ar
43
+ 3 2 3 1
44
+ 4 2 13 ar
45
+ 5 3 4 2
46
+ 6 3 5 1
47
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48
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49
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50
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51
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52
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53
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54
+ 14 11 12 2
55
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56
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57
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58
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59
+ 19 16 17 1
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
+ 27 9 25 1
68
+ 28 14 26 1
69
+ 29 15 27 1
70
+ @<TRIPOS>SUBSTRUCTURE
71
+ 1 AQN 1
72
+
2lk1/2lk1_ligand.sdf ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2lk1_ligand
2
+ -I-interpret-
3
+
4
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5
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6
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+ 20 28 1 0 0 0
63
+ M END
64
+ $$$$