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linbc20 commited on
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1 Parent(s): 93546e7

Add batch 107

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  1. 1c3r/1c3r_ligand.mol2 +104 -0
  2. 1c3r/1c3r_ligand.sdf +94 -0
  3. 1c3r/1c3r_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1c3r/1c3r_protein_processed_fix.pdb +0 -0
  5. 1eub/1eub_ligand.mol2 +117 -0
  6. 1eub/1eub_ligand.sdf +107 -0
  7. 1eub/1eub_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1eub/1eub_protein_processed_fix.pdb +0 -0
  9. 1fw0/1fw0_ligand.mol2 +74 -0
  10. 1fw0/1fw0_ligand.sdf +68 -0
  11. 1fw0/1fw0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1fw0/1fw0_protein_processed_fix.pdb +0 -0
  13. 1g49/1g49_ligand.mol2 +123 -0
  14. 1g49/1g49_ligand.sdf +113 -0
  15. 1g49/1g49_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1g49/1g49_protein_processed_fix.pdb +0 -0
  17. 1hfs/1hfs_ligand.mol2 +218 -0
  18. 1hfs/1hfs_ligand.sdf +210 -0
  19. 1hfs/1hfs_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1hfs/1hfs_protein_processed_fix.pdb +0 -0
  21. 1hn4/1hn4_ligand.mol2 +165 -0
  22. 1hn4/1hn4_ligand.sdf +157 -0
  23. 1hn4/1hn4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1hn4/1hn4_protein_processed_fix.pdb +0 -0
  25. 1i80/1i80_ligand.mol2 +47 -0
  26. 1i80/1i80_ligand.sdf +35 -0
  27. 1i80/1i80_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1i80/1i80_protein_processed_fix.pdb +0 -0
  29. 1k9q/1k9q_ligand.mol2 +217 -0
  30. 1k9q/1k9q_ligand.sdf +207 -0
  31. 1k9q/1k9q_protein_esmfold_aligned_tr_fix.pdb +334 -0
  32. 1k9q/1k9q_protein_processed_fix.pdb +642 -0
  33. 1lkx/1lkx_protein_esmfold_aligned_tr_fix.pdb +0 -0
  34. 1lkx/1lkx_protein_processed_fix.pdb +0 -0
  35. 1o3g/1o3g_ligand.mol2 +105 -0
  36. 1o3g/1o3g_ligand.sdf +91 -0
  37. 1o3g/1o3g_protein_esmfold_aligned_tr_fix.pdb +0 -0
  38. 1o3g/1o3g_protein_processed_fix.pdb +0 -0
  39. 1oky/1oky_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1oky/1oky_protein_processed_fix.pdb +0 -0
  41. 1qwf/1qwf_ligand.mol2 +421 -0
  42. 1qwf/1qwf_ligand.sdf +409 -0
  43. 1qwf/1qwf_protein_esmfold_aligned_tr_fix.pdb +455 -0
  44. 1qwf/1qwf_protein_processed_fix.pdb +877 -0
  45. 1ryh/1ryh_ligand.mol2 +108 -0
  46. 1ryh/1ryh_ligand.sdf +106 -0
  47. 1ryh/1ryh_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 1ryh/1ryh_protein_processed_fix.pdb +0 -0
  49. 1sw1/1sw1_ligand.mol2 +62 -0
  50. 1sw1/1sw1_ligand.sdf +54 -0
1c3r/1c3r_ligand.mol2 ADDED
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1c3r/1c3r_ligand.sdf ADDED
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+ $$$$
1c3r/1c3r_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1c3r/1c3r_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1eub/1eub_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
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+ ###
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+
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+ @<TRIPOS>MOLECULE
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1g49/1g49_protein_processed_fix.pdb ADDED
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1hfs/1hfs_protein_processed_fix.pdb ADDED
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1hn4/1hn4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hn4/1hn4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1i80/1i80_ligand.mol2 ADDED
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+ ###
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5
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+ 8.3248 8.0379 8.9142 H 0 0 0 0 0
91
+ 9.4885 10.1129 9.6201 H 0 0 0 0 0
92
+ 9.5975 10.6273 7.9192 H 0 0 0 0 0
93
+ 10.5847 7.9264 8.1333 H 0 0 0 0 0
94
+ 11.3907 8.9280 9.3648 H 0 0 0 0 0
95
+ 11.0872 10.1004 6.6208 H 0 0 0 0 0
96
+ 12.2794 8.7937 6.8236 H 0 0 0 0 0
97
+ 12.6202 10.4981 9.0634 H 0 0 0 0 0
98
+ 12.4478 11.5775 7.6588 H 0 0 0 0 0
99
+ 14.3208 9.1725 7.7352 H 0 0 0 0 0
100
+ 14.8281 10.8385 8.1060 H 0 0 0 0 0
101
+ 13.5774 9.8994 5.4857 H 0 0 0 0 0
102
+ 14.0847 11.5656 5.8566 H 0 0 0 0 0
103
+ 15.3005 10.2696 5.7405 H 0 0 0 0 0
104
+ 28 38 1 0 0 0
105
+ 2 1 1 0 0 0
106
+ 3 2 1 0 0 0
107
+ 3 4 2 0 0 0
108
+ 7 6 1 0 0 0
109
+ 6 9 1 0 0 0
110
+ 6 5 1 0 0 0
111
+ 5 11 1 0 0 0
112
+ 11 10 1 0 0 0
113
+ 9 10 1 0 0 0
114
+ 7 8 2 0 0 0
115
+ 5 3 1 0 0 0
116
+ 14 13 1 0 0 0
117
+ 13 16 1 0 0 0
118
+ 13 12 1 0 0 0
119
+ 12 18 1 0 0 0
120
+ 18 17 1 0 0 0
121
+ 16 17 1 0 0 0
122
+ 14 15 2 0 0 0
123
+ 12 7 1 0 0 0
124
+ 21 20 1 0 0 0
125
+ 20 23 1 0 0 0
126
+ 20 19 1 0 0 0
127
+ 19 25 1 0 0 0
128
+ 25 24 1 0 0 0
129
+ 23 24 1 0 0 0
130
+ 21 22 2 0 0 0
131
+ 19 14 1 0 0 0
132
+ 26 27 1 0 0 0
133
+ 27 30 1 0 0 0
134
+ 27 28 1 0 0 0
135
+ 28 29 2 0 0 0
136
+ 30 31 1 0 0 0
137
+ 31 32 4 0 0 0
138
+ 31 33 4 0 0 0
139
+ 33 35 4 0 0 0
140
+ 35 36 4 0 0 0
141
+ 36 37 1 0 0 0
142
+ 34 36 4 0 0 0
143
+ 32 34 4 0 0 0
144
+ 21 26 1 0 0 0
145
+ 1 39 1 0 0 0
146
+ 39 40 1 0 0 0
147
+ 40 41 1 0 0 0
148
+ 41 42 1 0 0 0
149
+ 42 43 1 0 0 0
150
+ 43 44 1 0 0 0
151
+ 44 45 1 0 0 0
152
+ 45 46 1 0 0 0
153
+ 1 47 1 0 0 0
154
+ 1 48 1 0 0 0
155
+ 2 49 1 0 0 0
156
+ 2 50 1 0 0 0
157
+ 6 51 1 0 0 0
158
+ 9 52 1 0 0 0
159
+ 9 53 1 0 0 0
160
+ 10 54 1 0 0 0
161
+ 10 55 1 0 0 0
162
+ 11 56 1 0 0 0
163
+ 11 57 1 0 0 0
164
+ 13 58 1 0 0 0
165
+ 16 59 1 0 0 0
166
+ 16 60 1 0 0 0
167
+ 17 61 1 0 0 0
168
+ 17 62 1 0 0 0
169
+ 18 63 1 0 0 0
170
+ 18 64 1 0 0 0
171
+ 20 65 1 0 0 0
172
+ 23 66 1 0 0 0
173
+ 23 67 1 0 0 0
174
+ 24 68 1 0 0 0
175
+ 24 69 1 0 0 0
176
+ 25 70 1 0 0 0
177
+ 25 71 1 0 0 0
178
+ 26 72 1 0 0 0
179
+ 27 73 1 0 0 0
180
+ 30 74 1 0 0 0
181
+ 30 75 1 0 0 0
182
+ 32 76 1 0 0 0
183
+ 33 77 1 0 0 0
184
+ 34 78 1 0 0 0
185
+ 35 79 1 0 0 0
186
+ 37 80 1 0 0 0
187
+ 38 81 1 0 0 0
188
+ 38 82 1 0 0 0
189
+ 39 83 1 0 0 0
190
+ 39 84 1 0 0 0
191
+ 40 85 1 0 0 0
192
+ 40 86 1 0 0 0
193
+ 41 87 1 0 0 0
194
+ 41 88 1 0 0 0
195
+ 42 89 1 0 0 0
196
+ 42 90 1 0 0 0
197
+ 43 91 1 0 0 0
198
+ 43 92 1 0 0 0
199
+ 44 93 1 0 0 0
200
+ 44 94 1 0 0 0
201
+ 45 95 1 0 0 0
202
+ 45 96 1 0 0 0
203
+ 46 97 1 0 0 0
204
+ 46 98 1 0 0 0
205
+ 46 99 1 0 0 0
206
+ M END
207
+ $$$$
1k9q/1k9q_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,334 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N PHE A 1 9.615 -11.142 1.349 1.00 0.00 N
3
+ ATOM 2 CA PHE A 1 8.724 -11.974 0.550 1.00 0.00 C
4
+ ATOM 3 C PHE A 1 7.654 -11.127 -0.127 1.00 0.00 C
5
+ ATOM 4 CB PHE A 1 8.068 -13.052 1.420 1.00 0.00 C
6
+ ATOM 5 O PHE A 1 6.938 -10.375 0.536 1.00 0.00 O
7
+ ATOM 6 CG PHE A 1 8.277 -14.453 0.911 1.00 0.00 C
8
+ ATOM 7 CD1 PHE A 1 7.353 -15.040 0.056 1.00 0.00 C
9
+ ATOM 8 CD2 PHE A 1 9.396 -15.182 1.290 1.00 0.00 C
10
+ ATOM 9 CE1 PHE A 1 7.543 -16.337 -0.415 1.00 0.00 C
11
+ ATOM 10 CE2 PHE A 1 9.594 -16.477 0.822 1.00 0.00 C
12
+ ATOM 11 CZ PHE A 1 8.666 -17.055 -0.029 1.00 0.00 C
13
+ ATOM 12 N GLU A 2 7.935 -10.729 -1.381 1.00 0.00 N
14
+ ATOM 13 CA GLU A 2 7.008 -9.890 -2.136 1.00 0.00 C
15
+ ATOM 14 C GLU A 2 5.719 -10.643 -2.457 1.00 0.00 C
16
+ ATOM 15 CB GLU A 2 7.663 -9.393 -3.428 1.00 0.00 C
17
+ ATOM 16 O GLU A 2 5.752 -11.832 -2.778 1.00 0.00 O
18
+ ATOM 17 CG GLU A 2 8.556 -8.177 -3.236 1.00 0.00 C
19
+ ATOM 18 CD GLU A 2 9.005 -7.550 -4.545 1.00 0.00 C
20
+ ATOM 19 OE1 GLU A 2 8.738 -8.133 -5.620 1.00 0.00 O
21
+ ATOM 20 OE2 GLU A 2 9.631 -6.467 -4.496 1.00 0.00 O
22
+ ATOM 21 N ILE A 3 4.652 -10.504 -1.721 1.00 0.00 N
23
+ ATOM 22 CA ILE A 3 3.368 -11.122 -2.034 1.00 0.00 C
24
+ ATOM 23 C ILE A 3 3.078 -10.981 -3.526 1.00 0.00 C
25
+ ATOM 24 CB ILE A 3 2.224 -10.498 -1.204 1.00 0.00 C
26
+ ATOM 25 O ILE A 3 3.284 -9.912 -4.107 1.00 0.00 O
27
+ ATOM 26 CG1 ILE A 3 2.518 -10.630 0.294 1.00 0.00 C
28
+ ATOM 27 CG2 ILE A 3 0.883 -11.148 -1.559 1.00 0.00 C
29
+ ATOM 28 CD1 ILE A 3 1.584 -9.818 1.183 1.00 0.00 C
30
+ ATOM 29 N PRO A 4 2.804 -12.220 -4.219 1.00 0.00 N
31
+ ATOM 30 CA PRO A 4 2.459 -12.156 -5.641 1.00 0.00 C
32
+ ATOM 31 C PRO A 4 1.346 -11.153 -5.934 1.00 0.00 C
33
+ ATOM 32 CB PRO A 4 2.006 -13.584 -5.958 1.00 0.00 C
34
+ ATOM 33 O PRO A 4 0.467 -10.938 -5.096 1.00 0.00 O
35
+ ATOM 34 CG PRO A 4 2.319 -14.367 -4.724 1.00 0.00 C
36
+ ATOM 35 CD PRO A 4 2.566 -13.404 -3.598 1.00 0.00 C
37
+ ATOM 36 N ASP A 5 1.704 -10.347 -6.899 1.00 0.00 N
38
+ ATOM 37 CA ASP A 5 0.685 -9.455 -7.444 1.00 0.00 C
39
+ ATOM 38 C ASP A 5 -0.634 -10.195 -7.658 1.00 0.00 C
40
+ ATOM 39 CB ASP A 5 1.161 -8.837 -8.760 1.00 0.00 C
41
+ ATOM 40 O ASP A 5 -1.692 -9.569 -7.759 1.00 0.00 O
42
+ ATOM 41 CG ASP A 5 2.232 -7.778 -8.565 1.00 0.00 C
43
+ ATOM 42 OD1 ASP A 5 2.327 -7.204 -7.459 1.00 0.00 O
44
+ ATOM 43 OD2 ASP A 5 2.985 -7.514 -9.527 1.00 0.00 O
45
+ ATOM 44 N ASP A 6 -0.705 -11.480 -7.621 1.00 0.00 N
46
+ ATOM 45 CA ASP A 6 -1.935 -12.171 -7.994 1.00 0.00 C
47
+ ATOM 46 C ASP A 6 -2.848 -12.363 -6.785 1.00 0.00 C
48
+ ATOM 47 CB ASP A 6 -1.617 -13.525 -8.632 1.00 0.00 C
49
+ ATOM 48 O ASP A 6 -3.949 -12.902 -6.911 1.00 0.00 O
50
+ ATOM 49 CG ASP A 6 -0.749 -14.407 -7.752 1.00 0.00 C
51
+ ATOM 50 OD1 ASP A 6 -0.007 -13.874 -6.898 1.00 0.00 O
52
+ ATOM 51 OD2 ASP A 6 -0.804 -15.644 -7.916 1.00 0.00 O
53
+ ATOM 52 N VAL A 7 -2.398 -12.010 -5.479 1.00 0.00 N
54
+ ATOM 53 CA VAL A 7 -3.319 -12.004 -4.347 1.00 0.00 C
55
+ ATOM 54 C VAL A 7 -4.029 -10.655 -4.264 1.00 0.00 C
56
+ ATOM 55 CB VAL A 7 -2.586 -12.303 -3.019 1.00 0.00 C
57
+ ATOM 56 O VAL A 7 -3.382 -9.613 -4.138 1.00 0.00 O
58
+ ATOM 57 CG1 VAL A 7 -3.576 -12.360 -1.857 1.00 0.00 C
59
+ ATOM 58 CG2 VAL A 7 -1.806 -13.613 -3.124 1.00 0.00 C
60
+ ATOM 59 N PRO A 8 -5.360 -10.679 -4.394 1.00 0.00 N
61
+ ATOM 60 CA PRO A 8 -6.068 -9.397 -4.429 1.00 0.00 C
62
+ ATOM 61 C PRO A 8 -6.049 -8.675 -3.084 1.00 0.00 C
63
+ ATOM 62 CB PRO A 8 -7.496 -9.794 -4.815 1.00 0.00 C
64
+ ATOM 63 O PRO A 8 -5.921 -9.316 -2.037 1.00 0.00 O
65
+ ATOM 64 CG PRO A 8 -7.646 -11.200 -4.333 1.00 0.00 C
66
+ ATOM 65 CD PRO A 8 -6.310 -11.880 -4.424 1.00 0.00 C
67
+ ATOM 66 N LEU A 9 -6.072 -7.408 -3.173 1.00 0.00 N
68
+ ATOM 67 CA LEU A 9 -6.257 -6.604 -1.969 1.00 0.00 C
69
+ ATOM 68 C LEU A 9 -7.634 -6.845 -1.361 1.00 0.00 C
70
+ ATOM 69 CB LEU A 9 -6.079 -5.117 -2.286 1.00 0.00 C
71
+ ATOM 70 O LEU A 9 -8.580 -7.190 -2.074 1.00 0.00 O
72
+ ATOM 71 CG LEU A 9 -4.684 -4.682 -2.737 1.00 0.00 C
73
+ ATOM 72 CD1 LEU A 9 -4.712 -3.240 -3.233 1.00 0.00 C
74
+ ATOM 73 CD2 LEU A 9 -3.679 -4.842 -1.601 1.00 0.00 C
75
+ ATOM 74 N PRO A 10 -7.779 -6.758 -0.038 1.00 0.00 N
76
+ ATOM 75 CA PRO A 10 -9.104 -6.843 0.582 1.00 0.00 C
77
+ ATOM 76 C PRO A 10 -10.071 -5.784 0.056 1.00 0.00 C
78
+ ATOM 77 CB PRO A 10 -8.813 -6.626 2.068 1.00 0.00 C
79
+ ATOM 78 O PRO A 10 -9.638 -4.750 -0.460 1.00 0.00 O
80
+ ATOM 79 CG PRO A 10 -7.337 -6.825 2.201 1.00 0.00 C
81
+ ATOM 80 CD PRO A 10 -6.691 -6.489 0.888 1.00 0.00 C
82
+ ATOM 81 N ALA A 11 -11.363 -6.032 0.207 1.00 0.00 N
83
+ ATOM 82 CA ALA A 11 -12.391 -5.089 -0.226 1.00 0.00 C
84
+ ATOM 83 C ALA A 11 -12.196 -3.725 0.430 1.00 0.00 C
85
+ ATOM 84 CB ALA A 11 -13.781 -5.634 0.090 1.00 0.00 C
86
+ ATOM 85 O ALA A 11 -11.932 -3.640 1.632 1.00 0.00 O
87
+ ATOM 86 N GLY A 12 -12.259 -2.626 -0.341 1.00 0.00 N
88
+ ATOM 87 CA GLY A 12 -12.138 -1.279 0.194 1.00 0.00 C
89
+ ATOM 88 C GLY A 12 -10.715 -0.756 0.179 1.00 0.00 C
90
+ ATOM 89 O GLY A 12 -10.468 0.397 0.539 1.00 0.00 O
91
+ ATOM 90 N TRP A 13 -9.779 -1.626 -0.170 1.00 0.00 N
92
+ ATOM 91 CA TRP A 13 -8.377 -1.228 -0.224 1.00 0.00 C
93
+ ATOM 92 C TRP A 13 -7.937 -0.975 -1.661 1.00 0.00 C
94
+ ATOM 93 CB TRP A 13 -7.488 -2.300 0.414 1.00 0.00 C
95
+ ATOM 94 O TRP A 13 -8.462 -1.586 -2.595 1.00 0.00 O
96
+ ATOM 95 CG TRP A 13 -7.612 -2.386 1.906 1.00 0.00 C
97
+ ATOM 96 CD1 TRP A 13 -8.666 -2.892 2.617 1.00 0.00 C
98
+ ATOM 97 CD2 TRP A 13 -6.650 -1.949 2.870 1.00 0.00 C
99
+ ATOM 98 CE2 TRP A 13 -7.186 -2.222 4.149 1.00 0.00 C
100
+ ATOM 99 CE3 TRP A 13 -5.385 -1.354 2.777 1.00 0.00 C
101
+ ATOM 100 NE1 TRP A 13 -8.415 -2.796 3.967 1.00 0.00 N
102
+ ATOM 101 CH2 TRP A 13 -5.263 -1.337 5.207 1.00 0.00 C
103
+ ATOM 102 CZ2 TRP A 13 -6.498 -1.919 5.326 1.00 0.00 C
104
+ ATOM 103 CZ3 TRP A 13 -4.703 -1.054 3.951 1.00 0.00 C
105
+ ATOM 104 N GLU A 14 -7.053 -0.101 -1.802 1.00 0.00 N
106
+ ATOM 105 CA GLU A 14 -6.442 0.187 -3.096 1.00 0.00 C
107
+ ATOM 106 C GLU A 14 -4.935 0.395 -2.961 1.00 0.00 C
108
+ ATOM 107 CB GLU A 14 -7.088 1.419 -3.733 1.00 0.00 C
109
+ ATOM 108 O GLU A 14 -4.450 0.781 -1.896 1.00 0.00 O
110
+ ATOM 109 CG GLU A 14 -8.514 1.188 -4.211 1.00 0.00 C
111
+ ATOM 110 CD GLU A 14 -9.145 2.422 -4.836 1.00 0.00 C
112
+ ATOM 111 OE1 GLU A 14 -8.446 3.450 -4.989 1.00 0.00 O
113
+ ATOM 112 OE2 GLU A 14 -10.348 2.361 -5.173 1.00 0.00 O
114
+ ATOM 113 N MET A 15 -4.191 0.022 -3.940 1.00 0.00 N
115
+ ATOM 114 CA MET A 15 -2.760 0.306 -3.994 1.00 0.00 C
116
+ ATOM 115 C MET A 15 -2.479 1.519 -4.876 1.00 0.00 C
117
+ ATOM 116 CB MET A 15 -1.989 -0.908 -4.515 1.00 0.00 C
118
+ ATOM 117 O MET A 15 -3.111 1.693 -5.920 1.00 0.00 O
119
+ ATOM 118 CG MET A 15 -0.480 -0.731 -4.497 1.00 0.00 C
120
+ ATOM 119 SD MET A 15 0.405 -2.157 -5.239 1.00 0.00 S
121
+ ATOM 120 CE MET A 15 -0.204 -2.058 -6.946 1.00 0.00 C
122
+ ATOM 121 N ALA A 16 -1.686 2.365 -4.480 1.00 0.00 N
123
+ ATOM 122 CA ALA A 16 -1.256 3.540 -5.234 1.00 0.00 C
124
+ ATOM 123 C ALA A 16 0.261 3.698 -5.185 1.00 0.00 C
125
+ ATOM 124 CB ALA A 16 -1.936 4.796 -4.695 1.00 0.00 C
126
+ ATOM 125 O ALA A 16 0.933 3.052 -4.377 1.00 0.00 O
127
+ ATOM 126 N LYS A 17 0.876 4.468 -6.117 1.00 0.00 N
128
+ ATOM 127 CA LYS A 17 2.307 4.747 -6.197 1.00 0.00 C
129
+ ATOM 128 C LYS A 17 2.579 6.247 -6.120 1.00 0.00 C
130
+ ATOM 129 CB LYS A 17 2.896 4.172 -7.485 1.00 0.00 C
131
+ ATOM 130 O LYS A 17 1.830 7.048 -6.682 1.00 0.00 O
132
+ ATOM 131 CG LYS A 17 2.865 2.652 -7.556 1.00 0.00 C
133
+ ATOM 132 CD LYS A 17 3.523 2.140 -8.831 1.00 0.00 C
134
+ ATOM 133 CE LYS A 17 3.464 0.620 -8.919 1.00 0.00 C
135
+ ATOM 134 NZ LYS A 17 4.015 0.118 -10.213 1.00 0.00 N
136
+ ATOM 135 N THR A 18 3.514 6.608 -5.205 1.00 0.00 N
137
+ ATOM 136 CA THR A 18 3.980 7.990 -5.204 1.00 0.00 C
138
+ ATOM 137 C THR A 18 4.656 8.335 -6.529 1.00 0.00 C
139
+ ATOM 138 CB THR A 18 4.958 8.249 -4.043 1.00 0.00 C
140
+ ATOM 139 O THR A 18 4.859 7.461 -7.374 1.00 0.00 O
141
+ ATOM 140 CG2 THR A 18 4.373 7.779 -2.716 1.00 0.00 C
142
+ ATOM 141 OG1 THR A 18 6.180 7.543 -4.290 1.00 0.00 O
143
+ ATOM 142 N SER A 19 5.017 9.578 -6.799 1.00 0.00 N
144
+ ATOM 143 CA SER A 19 5.730 9.995 -8.001 1.00 0.00 C
145
+ ATOM 144 C SER A 19 7.083 9.300 -8.112 1.00 0.00 C
146
+ ATOM 145 CB SER A 19 5.925 11.512 -8.010 1.00 0.00 C
147
+ ATOM 146 O SER A 19 7.603 9.114 -9.214 1.00 0.00 O
148
+ ATOM 147 OG SER A 19 6.656 11.932 -6.871 1.00 0.00 O
149
+ ATOM 148 N SER A 20 7.600 8.942 -6.964 1.00 0.00 N
150
+ ATOM 149 CA SER A 20 8.901 8.282 -6.991 1.00 0.00 C
151
+ ATOM 150 C SER A 20 8.755 6.779 -7.200 1.00 0.00 C
152
+ ATOM 151 CB SER A 20 9.667 8.552 -5.695 1.00 0.00 C
153
+ ATOM 152 O SER A 20 9.749 6.070 -7.368 1.00 0.00 O
154
+ ATOM 153 OG SER A 20 8.935 8.090 -4.573 1.00 0.00 O
155
+ ATOM 154 N GLY A 21 7.498 6.301 -7.218 1.00 0.00 N
156
+ ATOM 155 CA GLY A 21 7.268 4.896 -7.517 1.00 0.00 C
157
+ ATOM 156 C GLY A 21 7.065 4.047 -6.277 1.00 0.00 C
158
+ ATOM 157 O GLY A 21 6.938 2.824 -6.369 1.00 0.00 O
159
+ ATOM 158 N GLN A 22 7.113 4.703 -5.007 1.00 0.00 N
160
+ ATOM 159 CA GLN A 22 6.878 3.934 -3.789 1.00 0.00 C
161
+ ATOM 160 C GLN A 22 5.403 3.568 -3.645 1.00 0.00 C
162
+ ATOM 161 CB GLN A 22 7.347 4.715 -2.561 1.00 0.00 C
163
+ ATOM 162 O GLN A 22 4.528 4.418 -3.822 1.00 0.00 O
164
+ ATOM 163 CG GLN A 22 8.858 4.883 -2.480 1.00 0.00 C
165
+ ATOM 164 CD GLN A 22 9.290 5.763 -1.321 1.00 0.00 C
166
+ ATOM 165 NE2 GLN A 22 10.411 5.414 -0.697 1.00 0.00 N
167
+ ATOM 166 OE1 GLN A 22 8.623 6.748 -0.990 1.00 0.00 O
168
+ ATOM 167 N ARG A 23 5.207 2.282 -3.368 1.00 0.00 N
169
+ ATOM 168 CA ARG A 23 3.838 1.797 -3.213 1.00 0.00 C
170
+ ATOM 169 C ARG A 23 3.297 2.122 -1.825 1.00 0.00 C
171
+ ATOM 170 CB ARG A 23 3.770 0.289 -3.463 1.00 0.00 C
172
+ ATOM 171 O ARG A 23 4.014 2.005 -0.829 1.00 0.00 O
173
+ ATOM 172 CG ARG A 23 4.122 -0.116 -4.884 1.00 0.00 C
174
+ ATOM 173 CD ARG A 23 4.095 -1.628 -5.063 1.00 0.00 C
175
+ ATOM 174 NE ARG A 23 4.629 -2.027 -6.362 1.00 0.00 N
176
+ ATOM 175 NH1 ARG A 23 4.479 -4.297 -5.958 1.00 0.00 N
177
+ ATOM 176 NH2 ARG A 23 5.292 -3.536 -7.962 1.00 0.00 N
178
+ ATOM 177 CZ ARG A 23 4.799 -3.286 -6.758 1.00 0.00 C
179
+ ATOM 178 N TYR A 24 2.186 2.610 -1.694 1.00 0.00 N
180
+ ATOM 179 CA TYR A 24 1.458 2.704 -0.434 1.00 0.00 C
181
+ ATOM 180 C TYR A 24 0.007 2.273 -0.609 1.00 0.00 C
182
+ ATOM 181 CB TYR A 24 1.516 4.133 0.115 1.00 0.00 C
183
+ ATOM 182 O TYR A 24 -0.459 2.082 -1.735 1.00 0.00 O
184
+ ATOM 183 CG TYR A 24 0.791 5.143 -0.742 1.00 0.00 C
185
+ ATOM 184 CD1 TYR A 24 1.404 5.702 -1.861 1.00 0.00 C
186
+ ATOM 185 CD2 TYR A 24 -0.505 5.539 -0.435 1.00 0.00 C
187
+ ATOM 186 CE1 TYR A 24 0.741 6.634 -2.653 1.00 0.00 C
188
+ ATOM 187 CE2 TYR A 24 -1.178 6.470 -1.219 1.00 0.00 C
189
+ ATOM 188 OH TYR A 24 -1.209 7.934 -3.105 1.00 0.00 O
190
+ ATOM 189 CZ TYR A 24 -0.548 7.010 -2.325 1.00 0.00 C
191
+ ATOM 190 N PHE A 25 -0.661 1.990 0.370 1.00 0.00 N
192
+ ATOM 191 CA PHE A 25 -1.988 1.384 0.363 1.00 0.00 C
193
+ ATOM 192 C PHE A 25 -3.006 2.301 1.030 1.00 0.00 C
194
+ ATOM 193 CB PHE A 25 -1.964 0.025 1.069 1.00 0.00 C
195
+ ATOM 194 O PHE A 25 -2.716 2.911 2.062 1.00 0.00 O
196
+ ATOM 195 CG PHE A 25 -1.035 -0.974 0.430 1.00 0.00 C
197
+ ATOM 196 CD1 PHE A 25 -1.480 -1.802 -0.593 1.00 0.00 C
198
+ ATOM 197 CD2 PHE A 25 0.282 -1.085 0.855 1.00 0.00 C
199
+ ATOM 198 CE1 PHE A 25 -0.623 -2.726 -1.186 1.00 0.00 C
200
+ ATOM 199 CE2 PHE A 25 1.144 -2.007 0.269 1.00 0.00 C
201
+ ATOM 200 CZ PHE A 25 0.689 -2.827 -0.751 1.00 0.00 C
202
+ ATOM 201 N LEU A 26 -4.083 2.382 0.418 1.00 0.00 N
203
+ ATOM 202 CA LEU A 26 -5.214 3.183 0.871 1.00 0.00 C
204
+ ATOM 203 C LEU A 26 -6.332 2.293 1.404 1.00 0.00 C
205
+ ATOM 204 CB LEU A 26 -5.742 4.058 -0.268 1.00 0.00 C
206
+ ATOM 205 O LEU A 26 -6.767 1.361 0.724 1.00 0.00 O
207
+ ATOM 206 CG LEU A 26 -4.729 4.993 -0.930 1.00 0.00 C
208
+ ATOM 207 CD1 LEU A 26 -5.259 5.481 -2.275 1.00 0.00 C
209
+ ATOM 208 CD2 LEU A 26 -4.411 6.171 -0.015 1.00 0.00 C
210
+ ATOM 209 N ASN A 27 -6.656 2.557 2.673 1.00 0.00 N
211
+ ATOM 210 CA ASN A 27 -7.823 1.934 3.290 1.00 0.00 C
212
+ ATOM 211 C ASN A 27 -9.025 2.873 3.291 1.00 0.00 C
213
+ ATOM 212 CB ASN A 27 -7.500 1.484 4.717 1.00 0.00 C
214
+ ATOM 213 O ASN A 27 -9.140 3.740 4.159 1.00 0.00 O
215
+ ATOM 214 CG ASN A 27 -8.672 0.800 5.393 1.00 0.00 C
216
+ ATOM 215 ND2 ASN A 27 -8.510 0.469 6.668 1.00 0.00 N
217
+ ATOM 216 OD1 ASN A 27 -9.714 0.572 4.774 1.00 0.00 O
218
+ ATOM 217 N HIS A 28 -9.919 2.717 2.328 1.00 0.00 N
219
+ ATOM 218 CA HIS A 28 -11.055 3.618 2.169 1.00 0.00 C
220
+ ATOM 219 C HIS A 28 -12.104 3.376 3.251 1.00 0.00 C
221
+ ATOM 220 CB HIS A 28 -11.682 3.452 0.784 1.00 0.00 C
222
+ ATOM 221 O HIS A 28 -12.988 4.210 3.461 1.00 0.00 O
223
+ ATOM 222 CG HIS A 28 -10.781 3.866 -0.335 1.00 0.00 C
224
+ ATOM 223 CD2 HIS A 28 -9.996 3.133 -1.161 1.00 0.00 C
225
+ ATOM 224 ND1 HIS A 28 -10.611 5.182 -0.707 1.00 0.00 N
226
+ ATOM 225 CE1 HIS A 28 -9.760 5.241 -1.718 1.00 0.00 C
227
+ ATOM 226 NE2 HIS A 28 -9.372 4.012 -2.012 1.00 0.00 N
228
+ ATOM 227 N ILE A 29 -11.986 2.271 3.932 1.00 0.00 N
229
+ ATOM 228 CA ILE A 29 -12.919 1.958 5.008 1.00 0.00 C
230
+ ATOM 229 C ILE A 29 -12.577 2.787 6.244 1.00 0.00 C
231
+ ATOM 230 CB ILE A 29 -12.901 0.451 5.351 1.00 0.00 C
232
+ ATOM 231 O ILE A 29 -13.441 3.468 6.801 1.00 0.00 O
233
+ ATOM 232 CG1 ILE A 29 -13.359 -0.377 4.145 1.00 0.00 C
234
+ ATOM 233 CG2 ILE A 29 -13.776 0.166 6.575 1.00 0.00 C
235
+ ATOM 234 CD1 ILE A 29 -13.132 -1.874 4.301 1.00 0.00 C
236
+ ATOM 235 N ASP A 30 -11.304 2.827 6.564 1.00 0.00 N
237
+ ATOM 236 CA ASP A 30 -10.864 3.548 7.755 1.00 0.00 C
238
+ ATOM 237 C ASP A 30 -10.349 4.940 7.394 1.00 0.00 C
239
+ ATOM 238 CB ASP A 30 -9.778 2.759 8.489 1.00 0.00 C
240
+ ATOM 239 O ASP A 30 -9.983 5.720 8.276 1.00 0.00 O
241
+ ATOM 240 CG ASP A 30 -10.297 1.476 9.113 1.00 0.00 C
242
+ ATOM 241 OD1 ASP A 30 -11.523 1.352 9.322 1.00 0.00 O
243
+ ATOM 242 OD2 ASP A 30 -9.472 0.582 9.402 1.00 0.00 O
244
+ ATOM 243 N GLN A 31 -10.447 5.239 6.125 1.00 0.00 N
245
+ ATOM 244 CA GLN A 31 -9.909 6.521 5.682 1.00 0.00 C
246
+ ATOM 245 C GLN A 31 -8.474 6.713 6.165 1.00 0.00 C
247
+ ATOM 246 CB GLN A 31 -10.787 7.672 6.175 1.00 0.00 C
248
+ ATOM 247 O GLN A 31 -8.125 7.774 6.684 1.00 0.00 O
249
+ ATOM 248 CG GLN A 31 -12.193 7.667 5.589 1.00 0.00 C
250
+ ATOM 249 CD GLN A 31 -12.221 8.063 4.125 1.00 0.00 C
251
+ ATOM 250 NE2 GLN A 31 -12.551 7.111 3.260 1.00 0.00 N
252
+ ATOM 251 OE1 GLN A 31 -11.949 9.216 3.775 1.00 0.00 O
253
+ ATOM 252 N THR A 32 -7.698 5.698 6.050 1.00 0.00 N
254
+ ATOM 253 CA THR A 32 -6.290 5.771 6.424 1.00 0.00 C
255
+ ATOM 254 C THR A 32 -5.399 5.328 5.267 1.00 0.00 C
256
+ ATOM 255 CB THR A 32 -5.996 4.905 7.663 1.00 0.00 C
257
+ ATOM 256 O THR A 32 -5.886 4.776 4.278 1.00 0.00 O
258
+ ATOM 257 CG2 THR A 32 -6.946 5.241 8.808 1.00 0.00 C
259
+ ATOM 258 OG1 THR A 32 -6.150 3.522 7.320 1.00 0.00 O
260
+ ATOM 259 N THR A 33 -4.201 5.654 5.383 1.00 0.00 N
261
+ ATOM 260 CA THR A 33 -3.158 5.173 4.484 1.00 0.00 C
262
+ ATOM 261 C THR A 33 -2.055 4.466 5.264 1.00 0.00 C
263
+ ATOM 262 CB THR A 33 -2.552 6.326 3.663 1.00 0.00 C
264
+ ATOM 263 O THR A 33 -1.854 4.737 6.451 1.00 0.00 O
265
+ ATOM 264 CG2 THR A 33 -3.632 7.086 2.901 1.00 0.00 C
266
+ ATOM 265 OG1 THR A 33 -1.879 7.231 4.547 1.00 0.00 O
267
+ ATOM 266 N THR A 34 -1.475 3.538 4.675 1.00 0.00 N
268
+ ATOM 267 CA THR A 34 -0.369 2.831 5.311 1.00 0.00 C
269
+ ATOM 268 C THR A 34 0.649 2.374 4.271 1.00 0.00 C
270
+ ATOM 269 CB THR A 34 -0.871 1.615 6.111 1.00 0.00 C
271
+ ATOM 270 O THR A 34 0.306 2.170 3.105 1.00 0.00 O
272
+ ATOM 271 CG2 THR A 34 -1.491 0.569 5.190 1.00 0.00 C
273
+ ATOM 272 OG1 THR A 34 0.230 1.025 6.813 1.00 0.00 O
274
+ ATOM 273 N TRP A 35 1.962 2.281 4.709 1.00 0.00 N
275
+ ATOM 274 CA TRP A 35 3.021 1.730 3.872 1.00 0.00 C
276
+ ATOM 275 C TRP A 35 2.980 0.206 3.876 1.00 0.00 C
277
+ ATOM 276 CB TRP A 35 4.393 2.217 4.348 1.00 0.00 C
278
+ ATOM 277 O TRP A 35 3.589 -0.440 3.019 1.00 0.00 O
279
+ ATOM 278 CG TRP A 35 4.586 3.700 4.233 1.00 0.00 C
280
+ ATOM 279 CD1 TRP A 35 4.625 4.607 5.255 1.00 0.00 C
281
+ ATOM 280 CD2 TRP A 35 4.763 4.447 3.025 1.00 0.00 C
282
+ ATOM 281 CE2 TRP A 35 4.902 5.804 3.390 1.00 0.00 C
283
+ ATOM 282 CE3 TRP A 35 4.816 4.100 1.669 1.00 0.00 C
284
+ ATOM 283 NE1 TRP A 35 4.815 5.875 4.754 1.00 0.00 N
285
+ ATOM 284 CH2 TRP A 35 5.142 6.448 1.126 1.00 0.00 C
286
+ ATOM 285 CZ2 TRP A 35 5.094 6.815 2.446 1.00 0.00 C
287
+ ATOM 286 CZ3 TRP A 35 5.006 5.107 0.731 1.00 0.00 C
288
+ ATOM 287 N GLN A 36 2.298 -0.337 4.898 1.00 0.00 N
289
+ ATOM 288 CA GLN A 36 2.271 -1.783 5.089 1.00 0.00 C
290
+ ATOM 289 C GLN A 36 1.193 -2.432 4.226 1.00 0.00 C
291
+ ATOM 290 CB GLN A 36 2.042 -2.127 6.561 1.00 0.00 C
292
+ ATOM 291 O GLN A 36 0.026 -2.037 4.280 1.00 0.00 O
293
+ ATOM 292 CG GLN A 36 2.247 -3.600 6.888 1.00 0.00 C
294
+ ATOM 293 CD GLN A 36 2.176 -3.888 8.376 1.00 0.00 C
295
+ ATOM 294 NE2 GLN A 36 2.394 -5.144 8.750 1.00 0.00 N
296
+ ATOM 295 OE1 GLN A 36 1.928 -2.986 9.184 1.00 0.00 O
297
+ ATOM 296 N ASP A 37 1.584 -3.378 3.434 1.00 0.00 N
298
+ ATOM 297 CA ASP A 37 0.641 -4.147 2.628 1.00 0.00 C
299
+ ATOM 298 C ASP A 37 -0.338 -4.915 3.512 1.00 0.00 C
300
+ ATOM 299 CB ASP A 37 1.387 -5.114 1.706 1.00 0.00 C
301
+ ATOM 300 O ASP A 37 0.075 -5.690 4.377 1.00 0.00 O
302
+ ATOM 301 CG ASP A 37 0.484 -5.761 0.670 1.00 0.00 C
303
+ ATOM 302 OD1 ASP A 37 -0.673 -6.102 0.997 1.00 0.00 O
304
+ ATOM 303 OD2 ASP A 37 0.936 -5.934 -0.483 1.00 0.00 O
305
+ ATOM 304 N PRO A 38 -1.601 -4.679 3.360 1.00 0.00 N
306
+ ATOM 305 CA PRO A 38 -2.572 -5.332 4.239 1.00 0.00 C
307
+ ATOM 306 C PRO A 38 -2.572 -6.852 4.094 1.00 0.00 C
308
+ ATOM 307 CB PRO A 38 -3.910 -4.740 3.787 1.00 0.00 C
309
+ ATOM 308 O PRO A 38 -3.168 -7.555 4.916 1.00 0.00 O
310
+ ATOM 309 CG PRO A 38 -3.715 -4.415 2.341 1.00 0.00 C
311
+ ATOM 310 CD PRO A 38 -2.309 -3.922 2.149 1.00 0.00 C
312
+ ATOM 311 N ARG A 39 -1.987 -7.409 2.970 1.00 0.00 N
313
+ ATOM 312 CA ARG A 39 -1.934 -8.850 2.749 1.00 0.00 C
314
+ ATOM 313 C ARG A 39 -0.799 -9.485 3.546 1.00 0.00 C
315
+ ATOM 314 CB ARG A 39 -1.765 -9.160 1.260 1.00 0.00 C
316
+ ATOM 315 O ARG A 39 -0.656 -10.709 3.564 1.00 0.00 O
317
+ ATOM 316 CG ARG A 39 -2.883 -8.613 0.387 1.00 0.00 C
318
+ ATOM 317 CD ARG A 39 -2.572 -8.775 -1.094 1.00 0.00 C
319
+ ATOM 318 NE ARG A 39 -1.427 -7.964 -1.496 1.00 0.00 N
320
+ ATOM 319 NH1 ARG A 39 -1.541 -8.539 -3.731 1.00 0.00 N
321
+ ATOM 320 NH2 ARG A 39 0.087 -7.102 -2.993 1.00 0.00 N
322
+ ATOM 321 CZ ARG A 39 -0.963 -7.871 -2.739 1.00 0.00 C
323
+ ATOM 322 N LYS A 40 0.008 -8.593 4.185 1.00 0.00 N
324
+ ATOM 323 CA LYS A 40 1.057 -9.084 5.075 1.00 0.00 C
325
+ ATOM 324 C LYS A 40 0.571 -9.135 6.521 1.00 0.00 C
326
+ ATOM 325 CB LYS A 40 2.304 -8.205 4.972 1.00 0.00 C
327
+ ATOM 326 O LYS A 40 0.933 -10.043 7.271 1.00 0.00 O
328
+ ATOM 327 CG LYS A 40 3.014 -8.293 3.629 1.00 0.00 C
329
+ ATOM 328 CD LYS A 40 4.273 -7.435 3.605 1.00 0.00 C
330
+ ATOM 329 CE LYS A 40 4.953 -7.477 2.243 1.00 0.00 C
331
+ ATOM 330 NZ LYS A 40 6.128 -6.557 2.183 1.00 0.00 N
332
+ ATOM 331 OXT LYS A 40 -0.038 -8.130 6.303 1.00 0.00 O
333
+ TER 332 LYS A 40
334
+ END
1k9q/1k9q_protein_processed_fix.pdb ADDED
@@ -0,0 +1,642 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N PHE A 1 10.549 -4.761 -3.586 1.00 0.00 N
3
+ ATOM 2 CA PHE A 1 10.834 -6.224 -3.536 1.00 0.00 C
4
+ ATOM 3 C PHE A 1 10.040 -6.879 -2.404 1.00 0.00 C
5
+ ATOM 4 O PHE A 1 9.299 -6.227 -1.694 1.00 0.00 O
6
+ ATOM 5 CB PHE A 1 12.336 -6.325 -3.266 1.00 0.00 C
7
+ ATOM 6 CG PHE A 1 13.071 -6.508 -4.572 1.00 0.00 C
8
+ ATOM 7 CD1 PHE A 1 12.941 -7.705 -5.287 1.00 0.00 C
9
+ ATOM 8 CD2 PHE A 1 13.884 -5.482 -5.068 1.00 0.00 C
10
+ ATOM 9 CE1 PHE A 1 13.623 -7.875 -6.498 1.00 0.00 C
11
+ ATOM 10 CE2 PHE A 1 14.567 -5.652 -6.278 1.00 0.00 C
12
+ ATOM 11 CZ PHE A 1 14.436 -6.849 -6.993 1.00 0.00 C
13
+ ATOM 12 HA PHE A 1 10.581 -6.676 -4.356 1.00 0.00 H
14
+ ATOM 13 HB2 PHE A 1 12.648 -5.524 -2.817 1.00 0.00 H
15
+ ATOM 14 HB3 PHE A 1 12.519 -7.071 -2.674 1.00 0.00 H
16
+ ATOM 15 HD1 PHE A 1 12.402 -8.387 -4.957 1.00 0.00 H
17
+ ATOM 16 HD2 PHE A 1 13.970 -4.687 -4.593 1.00 0.00 H
18
+ ATOM 17 HE1 PHE A 1 13.536 -8.670 -6.973 1.00 0.00 H
19
+ ATOM 18 HE2 PHE A 1 15.107 -4.970 -6.607 1.00 0.00 H
20
+ ATOM 19 HZ PHE A 1 14.889 -6.962 -7.797 1.00 0.00 H
21
+ ATOM 20 N GLU A 2 10.187 -8.165 -2.230 1.00 0.00 N
22
+ ATOM 21 CA GLU A 2 9.439 -8.860 -1.144 1.00 0.00 C
23
+ ATOM 22 C GLU A 2 7.942 -8.560 -1.253 1.00 0.00 C
24
+ ATOM 23 O GLU A 2 7.334 -8.041 -0.338 1.00 0.00 O
25
+ ATOM 24 CB GLU A 2 10.006 -8.290 0.157 1.00 0.00 C
26
+ ATOM 25 CG GLU A 2 10.885 -9.344 0.835 1.00 0.00 C
27
+ ATOM 26 CD GLU A 2 12.357 -9.042 0.549 1.00 0.00 C
28
+ ATOM 27 OE1 GLU A 2 12.927 -8.237 1.269 1.00 0.00 O
29
+ ATOM 28 OE2 GLU A 2 12.890 -9.621 -0.383 1.00 0.00 O
30
+ ATOM 29 H GLU A 2 10.697 -8.669 -2.704 1.00 0.00 H
31
+ ATOM 30 HA GLU A 2 9.537 -9.824 -1.191 1.00 0.00 H
32
+ ATOM 31 HB2 GLU A 2 10.525 -7.492 -0.027 1.00 0.00 H
33
+ ATOM 32 HB3 GLU A 2 9.283 -8.028 0.749 1.00 0.00 H
34
+ ATOM 33 HG2 GLU A 2 10.725 -9.345 1.792 1.00 0.00 H
35
+ ATOM 34 HG3 GLU A 2 10.657 -10.228 0.508 1.00 0.00 H
36
+ ATOM 35 N ILE A 3 7.344 -8.882 -2.368 1.00 0.00 N
37
+ ATOM 36 CA ILE A 3 5.885 -8.613 -2.535 1.00 0.00 C
38
+ ATOM 37 C ILE A 3 5.351 -9.343 -3.776 1.00 0.00 C
39
+ ATOM 38 O ILE A 3 5.043 -8.720 -4.773 1.00 0.00 O
40
+ ATOM 39 CB ILE A 3 5.781 -7.098 -2.711 1.00 0.00 C
41
+ ATOM 40 CG1 ILE A 3 4.310 -6.702 -2.860 1.00 0.00 C
42
+ ATOM 41 CG2 ILE A 3 6.554 -6.672 -3.961 1.00 0.00 C
43
+ ATOM 42 CD1 ILE A 3 3.609 -6.824 -1.506 1.00 0.00 C
44
+ ATOM 43 H ILE A 3 7.729 -9.250 -3.043 1.00 0.00 H
45
+ ATOM 44 HA ILE A 3 5.362 -8.925 -1.780 1.00 0.00 H
46
+ ATOM 45 HB ILE A 3 6.158 -6.657 -1.934 1.00 0.00 H
47
+ ATOM 46 HG12 ILE A 3 4.242 -5.792 -3.190 1.00 0.00 H
48
+ ATOM 47 HG13 ILE A 3 3.876 -7.273 -3.513 1.00 0.00 H
49
+ ATOM 48 HG21 ILE A 3 6.487 -5.711 -4.071 1.00 0.00 H
50
+ ATOM 49 HG22 ILE A 3 7.486 -6.922 -3.866 1.00 0.00 H
51
+ ATOM 50 HG23 ILE A 3 6.179 -7.113 -4.739 1.00 0.00 H
52
+ ATOM 51 HD11 ILE A 3 2.677 -6.573 -1.600 1.00 0.00 H
53
+ ATOM 52 HD12 ILE A 3 3.667 -7.740 -1.193 1.00 0.00 H
54
+ ATOM 53 HD13 ILE A 3 4.038 -6.236 -0.865 1.00 0.00 H
55
+ ATOM 54 N PRO A 4 5.260 -10.648 -3.678 1.00 0.00 N
56
+ ATOM 55 CA PRO A 4 4.756 -11.457 -4.815 1.00 0.00 C
57
+ ATOM 56 C PRO A 4 3.246 -11.270 -4.976 1.00 0.00 C
58
+ ATOM 57 O PRO A 4 2.609 -10.587 -4.198 1.00 0.00 O
59
+ ATOM 58 CB PRO A 4 5.087 -12.891 -4.410 1.00 0.00 C
60
+ ATOM 59 CG PRO A 4 5.159 -12.866 -2.916 1.00 0.00 C
61
+ ATOM 60 CD PRO A 4 5.610 -11.483 -2.518 1.00 0.00 C
62
+ ATOM 61 HA PRO A 4 5.151 -11.207 -5.665 1.00 0.00 H
63
+ ATOM 62 HB2 PRO A 4 4.406 -13.509 -4.718 1.00 0.00 H
64
+ ATOM 63 HB3 PRO A 4 5.928 -13.180 -4.797 1.00 0.00 H
65
+ ATOM 64 HG2 PRO A 4 4.294 -13.070 -2.528 1.00 0.00 H
66
+ ATOM 65 HG3 PRO A 4 5.781 -13.536 -2.591 1.00 0.00 H
67
+ ATOM 66 HD2 PRO A 4 5.160 -11.180 -1.714 1.00 0.00 H
68
+ ATOM 67 HD3 PRO A 4 6.563 -11.458 -2.337 1.00 0.00 H
69
+ ATOM 68 N ASP A 5 2.666 -11.872 -5.978 1.00 0.00 N
70
+ ATOM 69 CA ASP A 5 1.197 -11.728 -6.187 1.00 0.00 C
71
+ ATOM 70 C ASP A 5 0.472 -13.002 -5.747 1.00 0.00 C
72
+ ATOM 71 O ASP A 5 -0.553 -13.363 -6.288 1.00 0.00 O
73
+ ATOM 72 CB ASP A 5 1.030 -11.509 -7.691 1.00 0.00 C
74
+ ATOM 73 CG ASP A 5 1.446 -10.080 -8.048 1.00 0.00 C
75
+ ATOM 74 OD1 ASP A 5 2.363 -9.576 -7.418 1.00 0.00 O
76
+ ATOM 75 OD2 ASP A 5 0.843 -9.514 -8.944 1.00 0.00 O
77
+ ATOM 76 H ASP A 5 3.071 -12.366 -6.554 1.00 0.00 H
78
+ ATOM 77 HA ASP A 5 0.823 -10.997 -5.670 1.00 0.00 H
79
+ ATOM 78 HB2 ASP A 5 1.572 -12.146 -8.183 1.00 0.00 H
80
+ ATOM 79 HB3 ASP A 5 0.108 -11.662 -7.949 1.00 0.00 H
81
+ ATOM 80 N ASP A 6 0.999 -13.687 -4.768 1.00 0.00 N
82
+ ATOM 81 CA ASP A 6 0.340 -14.938 -4.294 1.00 0.00 C
83
+ ATOM 82 C ASP A 6 -1.058 -14.625 -3.751 1.00 0.00 C
84
+ ATOM 83 O ASP A 6 -1.934 -15.466 -3.747 1.00 0.00 O
85
+ ATOM 84 CB ASP A 6 1.244 -15.464 -3.179 1.00 0.00 C
86
+ ATOM 85 CG ASP A 6 1.486 -16.960 -3.383 1.00 0.00 C
87
+ ATOM 86 OD1 ASP A 6 1.534 -17.383 -4.525 1.00 0.00 O
88
+ ATOM 87 OD2 ASP A 6 1.621 -17.659 -2.392 1.00 0.00 O
89
+ ATOM 88 H ASP A 6 1.722 -13.474 -4.354 1.00 0.00 H
90
+ ATOM 89 HA ASP A 6 0.228 -15.588 -5.006 1.00 0.00 H
91
+ ATOM 90 HB2 ASP A 6 2.088 -14.987 -3.181 1.00 0.00 H
92
+ ATOM 91 HB3 ASP A 6 0.832 -15.308 -2.315 1.00 0.00 H
93
+ ATOM 92 N VAL A 7 -1.271 -13.422 -3.293 1.00 0.00 N
94
+ ATOM 93 CA VAL A 7 -2.612 -13.057 -2.752 1.00 0.00 C
95
+ ATOM 94 C VAL A 7 -2.977 -11.625 -3.162 1.00 0.00 C
96
+ ATOM 95 O VAL A 7 -2.119 -10.768 -3.233 1.00 0.00 O
97
+ ATOM 96 CB VAL A 7 -2.466 -13.159 -1.233 1.00 0.00 C
98
+ ATOM 97 CG1 VAL A 7 -1.344 -12.230 -0.765 1.00 0.00 C
99
+ ATOM 98 CG2 VAL A 7 -3.780 -12.748 -0.566 1.00 0.00 C
100
+ ATOM 99 H VAL A 7 -0.685 -12.793 -3.273 1.00 0.00 H
101
+ ATOM 100 HA VAL A 7 -3.314 -13.635 -3.089 1.00 0.00 H
102
+ ATOM 101 HB VAL A 7 -2.252 -14.073 -0.989 1.00 0.00 H
103
+ ATOM 102 HG11 VAL A 7 -1.251 -12.294 0.198 1.00 0.00 H
104
+ ATOM 103 HG12 VAL A 7 -0.511 -12.490 -1.188 1.00 0.00 H
105
+ ATOM 104 HG13 VAL A 7 -1.558 -11.316 -1.008 1.00 0.00 H
106
+ ATOM 105 HG21 VAL A 7 -3.688 -12.812 0.397 1.00 0.00 H
107
+ ATOM 106 HG22 VAL A 7 -3.995 -11.834 -0.809 1.00 0.00 H
108
+ ATOM 107 HG23 VAL A 7 -4.492 -13.337 -0.863 1.00 0.00 H
109
+ ATOM 108 N PRO A 8 -4.245 -11.409 -3.423 1.00 0.00 N
110
+ ATOM 109 CA PRO A 8 -4.713 -10.060 -3.831 1.00 0.00 C
111
+ ATOM 110 C PRO A 8 -4.675 -9.105 -2.633 1.00 0.00 C
112
+ ATOM 111 O PRO A 8 -3.978 -9.336 -1.666 1.00 0.00 O
113
+ ATOM 112 CB PRO A 8 -6.147 -10.305 -4.295 1.00 0.00 C
114
+ ATOM 113 CG PRO A 8 -6.580 -11.534 -3.569 1.00 0.00 C
115
+ ATOM 114 CD PRO A 8 -5.349 -12.379 -3.366 1.00 0.00 C
116
+ ATOM 115 HA PRO A 8 -4.165 -9.652 -4.520 1.00 0.00 H
117
+ ATOM 116 HB2 PRO A 8 -6.719 -9.551 -4.082 1.00 0.00 H
118
+ ATOM 117 HB3 PRO A 8 -6.189 -10.431 -5.256 1.00 0.00 H
119
+ ATOM 118 HG2 PRO A 8 -6.984 -11.306 -2.717 1.00 0.00 H
120
+ ATOM 119 HG3 PRO A 8 -7.248 -12.017 -4.080 1.00 0.00 H
121
+ ATOM 120 HD2 PRO A 8 -5.372 -12.843 -2.514 1.00 0.00 H
122
+ ATOM 121 HD3 PRO A 8 -5.264 -13.056 -4.055 1.00 0.00 H
123
+ ATOM 122 N LEU A 9 -5.419 -8.034 -2.689 1.00 0.00 N
124
+ ATOM 123 CA LEU A 9 -5.423 -7.069 -1.552 1.00 0.00 C
125
+ ATOM 124 C LEU A 9 -6.672 -7.273 -0.688 1.00 0.00 C
126
+ ATOM 125 O LEU A 9 -7.457 -8.165 -0.942 1.00 0.00 O
127
+ ATOM 126 CB LEU A 9 -5.444 -5.688 -2.206 1.00 0.00 C
128
+ ATOM 127 CG LEU A 9 -4.108 -4.982 -1.959 1.00 0.00 C
129
+ ATOM 128 CD1 LEU A 9 -3.347 -4.858 -3.279 1.00 0.00 C
130
+ ATOM 129 CD2 LEU A 9 -4.367 -3.586 -1.389 1.00 0.00 C
131
+ ATOM 130 H LEU A 9 -5.929 -7.824 -3.349 1.00 0.00 H
132
+ ATOM 131 HA LEU A 9 -4.656 -7.184 -0.970 1.00 0.00 H
133
+ ATOM 132 HB2 LEU A 9 -5.604 -5.774 -3.159 1.00 0.00 H
134
+ ATOM 133 HB3 LEU A 9 -6.172 -5.159 -1.843 1.00 0.00 H
135
+ ATOM 134 HG LEU A 9 -3.582 -5.497 -1.328 1.00 0.00 H
136
+ ATOM 135 HD11 LEU A 9 -2.500 -4.411 -3.124 1.00 0.00 H
137
+ ATOM 136 HD12 LEU A 9 -3.183 -5.742 -3.643 1.00 0.00 H
138
+ ATOM 137 HD13 LEU A 9 -3.874 -4.342 -3.909 1.00 0.00 H
139
+ ATOM 138 HD21 LEU A 9 -3.521 -3.138 -1.232 1.00 0.00 H
140
+ ATOM 139 HD22 LEU A 9 -4.893 -3.071 -2.021 1.00 0.00 H
141
+ ATOM 140 HD23 LEU A 9 -4.852 -3.663 -0.552 1.00 0.00 H
142
+ ATOM 141 N PRO A 10 -6.820 -6.438 0.312 1.00 0.00 N
143
+ ATOM 142 CA PRO A 10 -7.985 -6.537 1.214 1.00 0.00 C
144
+ ATOM 143 C PRO A 10 -9.164 -5.733 0.654 1.00 0.00 C
145
+ ATOM 144 O PRO A 10 -8.987 -4.800 -0.103 1.00 0.00 O
146
+ ATOM 145 CB PRO A 10 -7.472 -5.923 2.512 1.00 0.00 C
147
+ ATOM 146 CG PRO A 10 -6.349 -5.004 2.117 1.00 0.00 C
148
+ ATOM 147 CD PRO A 10 -5.934 -5.335 0.702 1.00 0.00 C
149
+ ATOM 148 HA PRO A 10 -8.310 -7.444 1.328 1.00 0.00 H
150
+ ATOM 149 HB2 PRO A 10 -8.176 -5.436 2.968 1.00 0.00 H
151
+ ATOM 150 HB3 PRO A 10 -7.161 -6.610 3.122 1.00 0.00 H
152
+ ATOM 151 HG2 PRO A 10 -6.634 -4.079 2.177 1.00 0.00 H
153
+ ATOM 152 HG3 PRO A 10 -5.598 -5.110 2.722 1.00 0.00 H
154
+ ATOM 153 HD2 PRO A 10 -6.040 -4.571 0.114 1.00 0.00 H
155
+ ATOM 154 HD3 PRO A 10 -5.001 -5.598 0.659 1.00 0.00 H
156
+ ATOM 155 N ALA A 11 -10.365 -6.092 1.020 1.00 0.00 N
157
+ ATOM 156 CA ALA A 11 -11.554 -5.349 0.508 1.00 0.00 C
158
+ ATOM 157 C ALA A 11 -11.584 -3.932 1.087 1.00 0.00 C
159
+ ATOM 158 O ALA A 11 -11.026 -3.667 2.133 1.00 0.00 O
160
+ ATOM 159 CB ALA A 11 -12.761 -6.153 0.992 1.00 0.00 C
161
+ ATOM 160 H ALA A 11 -10.542 -6.745 1.551 1.00 0.00 H
162
+ ATOM 161 HA ALA A 11 -11.542 -5.258 -0.458 1.00 0.00 H
163
+ ATOM 162 HB1 ALA A 11 -13.577 -5.723 0.692 1.00 0.00 H
164
+ ATOM 163 HB2 ALA A 11 -12.717 -7.052 0.630 1.00 0.00 H
165
+ ATOM 164 HB3 ALA A 11 -12.755 -6.194 1.961 1.00 0.00 H
166
+ ATOM 165 N GLY A 12 -12.231 -3.018 0.413 1.00 0.00 N
167
+ ATOM 166 CA GLY A 12 -12.292 -1.619 0.928 1.00 0.00 C
168
+ ATOM 167 C GLY A 12 -10.874 -1.103 1.168 1.00 0.00 C
169
+ ATOM 168 O GLY A 12 -10.574 -0.537 2.201 1.00 0.00 O
170
+ ATOM 169 H GLY A 12 -12.642 -3.154 -0.330 1.00 0.00 H
171
+ ATOM 170 HA2 GLY A 12 -12.751 -1.049 0.291 1.00 0.00 H
172
+ ATOM 171 HA3 GLY A 12 -12.801 -1.590 1.753 1.00 0.00 H
173
+ ATOM 172 N TRP A 13 -9.994 -1.300 0.224 1.00 0.00 N
174
+ ATOM 173 CA TRP A 13 -8.592 -0.827 0.407 1.00 0.00 C
175
+ ATOM 174 C TRP A 13 -7.964 -0.462 -0.940 1.00 0.00 C
176
+ ATOM 175 O TRP A 13 -7.447 -1.310 -1.640 1.00 0.00 O
177
+ ATOM 176 CB TRP A 13 -7.855 -2.018 1.019 1.00 0.00 C
178
+ ATOM 177 CG TRP A 13 -7.660 -1.796 2.484 1.00 0.00 C
179
+ ATOM 178 CD1 TRP A 13 -8.550 -2.123 3.449 1.00 0.00 C
180
+ ATOM 179 CD2 TRP A 13 -6.512 -1.219 3.166 1.00 0.00 C
181
+ ATOM 180 NE1 TRP A 13 -8.021 -1.780 4.680 1.00 0.00 N
182
+ ATOM 181 CE2 TRP A 13 -6.765 -1.218 4.557 1.00 0.00 C
183
+ ATOM 182 CE3 TRP A 13 -5.287 -0.700 2.712 1.00 0.00 C
184
+ ATOM 183 CZ2 TRP A 13 -5.833 -0.719 5.468 1.00 0.00 C
185
+ ATOM 184 CZ3 TRP A 13 -4.348 -0.197 3.626 1.00 0.00 C
186
+ ATOM 185 CH2 TRP A 13 -4.620 -0.206 5.001 1.00 0.00 C
187
+ ATOM 186 H TRP A 13 -10.154 -1.693 -0.524 1.00 0.00 H
188
+ ATOM 187 HA TRP A 13 -8.548 -0.034 0.964 1.00 0.00 H
189
+ ATOM 188 HB2 TRP A 13 -8.361 -2.832 0.872 1.00 0.00 H
190
+ ATOM 189 HB3 TRP A 13 -6.996 -2.135 0.584 1.00 0.00 H
191
+ ATOM 190 HD1 TRP A 13 -9.382 -2.514 3.308 1.00 0.00 H
192
+ ATOM 191 HE1 TRP A 13 -8.424 -1.902 5.430 1.00 0.00 H
193
+ ATOM 192 HE3 TRP A 13 -5.098 -0.690 1.802 1.00 0.00 H
194
+ ATOM 193 HZ2 TRP A 13 -6.018 -0.728 6.379 1.00 0.00 H
195
+ ATOM 194 HZ3 TRP A 13 -3.540 0.145 3.317 1.00 0.00 H
196
+ ATOM 195 HH2 TRP A 13 -3.994 0.129 5.602 1.00 0.00 H
197
+ ATOM 196 N GLU A 14 -7.981 0.791 -1.304 1.00 0.00 N
198
+ ATOM 197 CA GLU A 14 -7.356 1.187 -2.599 1.00 0.00 C
199
+ ATOM 198 C GLU A 14 -5.840 1.217 -2.428 1.00 0.00 C
200
+ ATOM 199 O GLU A 14 -5.319 0.887 -1.382 1.00 0.00 O
201
+ ATOM 200 CB GLU A 14 -7.884 2.594 -2.904 1.00 0.00 C
202
+ ATOM 201 CG GLU A 14 -7.789 2.865 -4.408 1.00 0.00 C
203
+ ATOM 202 CD GLU A 14 -9.183 3.161 -4.964 1.00 0.00 C
204
+ ATOM 203 OE1 GLU A 14 -9.820 4.072 -4.457 1.00 0.00 O
205
+ ATOM 204 OE2 GLU A 14 -9.591 2.474 -5.885 1.00 0.00 O
206
+ ATOM 205 H GLU A 14 -8.331 1.433 -0.851 1.00 0.00 H
207
+ ATOM 206 HA GLU A 14 -7.567 0.570 -3.317 1.00 0.00 H
208
+ ATOM 207 HB2 GLU A 14 -8.805 2.675 -2.609 1.00 0.00 H
209
+ ATOM 208 HB3 GLU A 14 -7.370 3.255 -2.414 1.00 0.00 H
210
+ ATOM 209 HG2 GLU A 14 -7.198 3.616 -4.574 1.00 0.00 H
211
+ ATOM 210 HG3 GLU A 14 -7.406 2.097 -4.861 1.00 0.00 H
212
+ ATOM 211 N MET A 15 -5.128 1.625 -3.434 1.00 0.00 N
213
+ ATOM 212 CA MET A 15 -3.651 1.696 -3.314 1.00 0.00 C
214
+ ATOM 213 C MET A 15 -3.134 2.853 -4.151 1.00 0.00 C
215
+ ATOM 214 O MET A 15 -3.853 3.430 -4.942 1.00 0.00 O
216
+ ATOM 215 CB MET A 15 -3.126 0.374 -3.847 1.00 0.00 C
217
+ ATOM 216 CG MET A 15 -3.597 0.164 -5.288 1.00 0.00 C
218
+ ATOM 217 SD MET A 15 -5.206 -0.671 -5.290 1.00 0.00 S
219
+ ATOM 218 CE MET A 15 -4.700 -2.155 -4.384 1.00 0.00 C
220
+ ATOM 219 H MET A 15 -5.446 1.868 -4.195 1.00 0.00 H
221
+ ATOM 220 HA MET A 15 -3.363 1.841 -2.399 1.00 0.00 H
222
+ ATOM 221 HB2 MET A 15 -2.157 0.365 -3.811 1.00 0.00 H
223
+ ATOM 222 HB3 MET A 15 -3.437 -0.355 -3.288 1.00 0.00 H
224
+ ATOM 223 HG2 MET A 15 -3.666 1.018 -5.743 1.00 0.00 H
225
+ ATOM 224 HG3 MET A 15 -2.947 -0.366 -5.776 1.00 0.00 H
226
+ ATOM 225 HE1 MET A 15 -5.461 -2.748 -4.282 1.00 0.00 H
227
+ ATOM 226 HE2 MET A 15 -3.999 -2.611 -4.875 1.00 0.00 H
228
+ ATOM 227 HE3 MET A 15 -4.368 -1.902 -3.508 1.00 0.00 H
229
+ ATOM 228 N ALA A 16 -1.897 3.208 -3.981 1.00 0.00 N
230
+ ATOM 229 CA ALA A 16 -1.346 4.339 -4.765 1.00 0.00 C
231
+ ATOM 230 C ALA A 16 0.162 4.449 -4.526 1.00 0.00 C
232
+ ATOM 231 O ALA A 16 0.661 4.105 -3.472 1.00 0.00 O
233
+ ATOM 232 CB ALA A 16 -2.098 5.563 -4.234 1.00 0.00 C
234
+ ATOM 233 H ALA A 16 -1.347 2.834 -3.436 1.00 0.00 H
235
+ ATOM 234 HA ALA A 16 -1.460 4.239 -5.723 1.00 0.00 H
236
+ ATOM 235 HB1 ALA A 16 -1.794 6.357 -4.700 1.00 0.00 H
237
+ ATOM 236 HB2 ALA A 16 -3.050 5.447 -4.381 1.00 0.00 H
238
+ ATOM 237 HB3 ALA A 16 -1.928 5.661 -3.284 1.00 0.00 H
239
+ ATOM 238 N LYS A 17 0.897 4.907 -5.502 1.00 0.00 N
240
+ ATOM 239 CA LYS A 17 2.372 5.018 -5.326 1.00 0.00 C
241
+ ATOM 240 C LYS A 17 2.771 6.465 -5.034 1.00 0.00 C
242
+ ATOM 241 O LYS A 17 2.415 7.377 -5.755 1.00 0.00 O
243
+ ATOM 242 CB LYS A 17 2.970 4.547 -6.656 1.00 0.00 C
244
+ ATOM 243 CG LYS A 17 2.545 5.496 -7.780 1.00 0.00 C
245
+ ATOM 244 CD LYS A 17 3.744 6.342 -8.214 1.00 0.00 C
246
+ ATOM 245 CE LYS A 17 3.817 6.378 -9.741 1.00 0.00 C
247
+ ATOM 246 NZ LYS A 17 3.504 7.789 -10.105 1.00 0.00 N
248
+ ATOM 247 H LYS A 17 0.598 5.161 -6.267 1.00 0.00 H
249
+ ATOM 248 HA LYS A 17 2.691 4.488 -4.579 1.00 0.00 H
250
+ ATOM 249 HB2 LYS A 17 3.938 4.519 -6.593 1.00 0.00 H
251
+ ATOM 250 HB3 LYS A 17 2.672 3.645 -6.853 1.00 0.00 H
252
+ ATOM 251 HG2 LYS A 17 2.205 4.989 -8.534 1.00 0.00 H
253
+ ATOM 252 HG3 LYS A 17 1.825 6.070 -7.477 1.00 0.00 H
254
+ ATOM 253 HD2 LYS A 17 3.661 7.243 -7.863 1.00 0.00 H
255
+ ATOM 254 HD3 LYS A 17 4.563 5.971 -7.850 1.00 0.00 H
256
+ ATOM 255 HE2 LYS A 17 4.697 6.120 -10.057 1.00 0.00 H
257
+ ATOM 256 HE3 LYS A 17 3.181 5.763 -10.138 1.00 0.00 H
258
+ ATOM 257 HZ1 LYS A 17 3.628 7.905 -10.979 1.00 0.00 H
259
+ ATOM 258 HZ2 LYS A 17 2.657 7.968 -9.900 1.00 0.00 H
260
+ ATOM 259 HZ3 LYS A 17 4.040 8.338 -9.654 1.00 0.00 H
261
+ ATOM 260 N THR A 18 3.507 6.683 -3.980 1.00 0.00 N
262
+ ATOM 261 CA THR A 18 3.926 8.074 -3.642 1.00 0.00 C
263
+ ATOM 262 C THR A 18 5.437 8.246 -3.839 1.00 0.00 C
264
+ ATOM 263 O THR A 18 6.030 9.186 -3.347 1.00 0.00 O
265
+ ATOM 264 CB THR A 18 3.552 8.254 -2.170 1.00 0.00 C
266
+ ATOM 265 OG1 THR A 18 3.856 9.582 -1.765 1.00 0.00 O
267
+ ATOM 266 CG2 THR A 18 4.342 7.264 -1.315 1.00 0.00 C
268
+ ATOM 267 H THR A 18 3.785 6.074 -3.440 1.00 0.00 H
269
+ ATOM 268 HA THR A 18 3.496 8.732 -4.210 1.00 0.00 H
270
+ ATOM 269 HB THR A 18 2.603 8.090 -2.055 1.00 0.00 H
271
+ ATOM 270 HG1 THR A 18 4.632 9.781 -2.017 1.00 0.00 H
272
+ ATOM 271 HG21 THR A 18 4.103 7.380 -0.382 1.00 0.00 H
273
+ ATOM 272 HG22 THR A 18 4.133 6.358 -1.592 1.00 0.00 H
274
+ ATOM 273 HG23 THR A 18 5.292 7.425 -1.428 1.00 0.00 H
275
+ ATOM 274 N SER A 19 6.067 7.351 -4.553 1.00 0.00 N
276
+ ATOM 275 CA SER A 19 7.539 7.477 -4.775 1.00 0.00 C
277
+ ATOM 276 C SER A 19 8.038 6.375 -5.715 1.00 0.00 C
278
+ ATOM 277 O SER A 19 7.294 5.848 -6.520 1.00 0.00 O
279
+ ATOM 278 CB SER A 19 8.167 7.321 -3.389 1.00 0.00 C
280
+ ATOM 279 OG SER A 19 9.037 8.415 -3.138 1.00 0.00 O
281
+ ATOM 280 H SER A 19 5.697 6.668 -4.922 1.00 0.00 H
282
+ ATOM 281 HA SER A 19 7.772 8.324 -5.187 1.00 0.00 H
283
+ ATOM 282 HB2 SER A 19 7.474 7.284 -2.711 1.00 0.00 H
284
+ ATOM 283 HB3 SER A 19 8.658 6.486 -3.338 1.00 0.00 H
285
+ ATOM 284 HG SER A 19 8.609 9.135 -3.207 1.00 0.00 H
286
+ ATOM 285 N SER A 20 9.292 6.026 -5.619 1.00 0.00 N
287
+ ATOM 286 CA SER A 20 9.845 4.959 -6.505 1.00 0.00 C
288
+ ATOM 287 C SER A 20 9.209 3.609 -6.167 1.00 0.00 C
289
+ ATOM 288 O SER A 20 9.823 2.756 -5.557 1.00 0.00 O
290
+ ATOM 289 CB SER A 20 11.344 4.936 -6.209 1.00 0.00 C
291
+ ATOM 290 OG SER A 20 12.053 5.492 -7.306 1.00 0.00 O
292
+ ATOM 291 H SER A 20 9.855 6.370 -5.067 1.00 0.00 H
293
+ ATOM 292 HA SER A 20 9.664 5.129 -7.443 1.00 0.00 H
294
+ ATOM 293 HB2 SER A 20 11.532 5.440 -5.402 1.00 0.00 H
295
+ ATOM 294 HB3 SER A 20 11.638 4.025 -6.050 1.00 0.00 H
296
+ ATOM 295 HG SER A 20 12.877 5.481 -7.142 1.00 0.00 H
297
+ ATOM 296 N GLY A 21 7.982 3.412 -6.557 1.00 0.00 N
298
+ ATOM 297 CA GLY A 21 7.299 2.122 -6.258 1.00 0.00 C
299
+ ATOM 298 C GLY A 21 6.702 2.166 -4.851 1.00 0.00 C
300
+ ATOM 299 O GLY A 21 6.326 1.151 -4.299 1.00 0.00 O
301
+ ATOM 300 H GLY A 21 7.508 3.984 -6.991 1.00 0.00 H
302
+ ATOM 301 HA2 GLY A 21 6.600 1.958 -6.910 1.00 0.00 H
303
+ ATOM 302 HA3 GLY A 21 7.930 1.389 -6.328 1.00 0.00 H
304
+ ATOM 303 N GLN A 22 6.603 3.327 -4.261 1.00 0.00 N
305
+ ATOM 304 CA GLN A 22 6.022 3.410 -2.894 1.00 0.00 C
306
+ ATOM 305 C GLN A 22 4.515 3.162 -2.957 1.00 0.00 C
307
+ ATOM 306 O GLN A 22 3.718 4.023 -2.638 1.00 0.00 O
308
+ ATOM 307 CB GLN A 22 6.320 4.832 -2.417 1.00 0.00 C
309
+ ATOM 308 CG GLN A 22 6.314 4.865 -0.887 1.00 0.00 C
310
+ ATOM 309 CD GLN A 22 7.626 4.283 -0.358 1.00 0.00 C
311
+ ATOM 310 OE1 GLN A 22 7.631 3.254 0.287 1.00 0.00 O
312
+ ATOM 311 NE2 GLN A 22 8.747 4.903 -0.606 1.00 0.00 N
313
+ ATOM 312 H GLN A 22 6.852 4.076 -4.602 1.00 0.00 H
314
+ ATOM 313 HA GLN A 22 6.395 2.748 -2.291 1.00 0.00 H
315
+ ATOM 314 HB2 GLN A 22 7.182 5.123 -2.754 1.00 0.00 H
316
+ ATOM 315 HB3 GLN A 22 5.656 5.447 -2.767 1.00 0.00 H
317
+ ATOM 316 HG2 GLN A 22 6.204 5.777 -0.574 1.00 0.00 H
318
+ ATOM 317 HG3 GLN A 22 5.562 4.355 -0.546 1.00 0.00 H
319
+ ATOM 318 HE21 GLN A 22 8.743 5.632 -1.063 1.00 0.00 H
320
+ ATOM 319 HE22 GLN A 22 9.489 4.583 -0.313 1.00 0.00 H
321
+ ATOM 320 N ARG A 23 4.124 1.985 -3.375 1.00 0.00 N
322
+ ATOM 321 CA ARG A 23 2.665 1.654 -3.470 1.00 0.00 C
323
+ ATOM 322 C ARG A 23 2.022 1.674 -2.087 1.00 0.00 C
324
+ ATOM 323 O ARG A 23 1.704 0.639 -1.533 1.00 0.00 O
325
+ ATOM 324 CB ARG A 23 2.573 0.230 -4.045 1.00 0.00 C
326
+ ATOM 325 CG ARG A 23 3.557 -0.693 -3.323 1.00 0.00 C
327
+ ATOM 326 CD ARG A 23 2.850 -1.979 -2.915 1.00 0.00 C
328
+ ATOM 327 NE ARG A 23 3.612 -3.070 -3.593 1.00 0.00 N
329
+ ATOM 328 CZ ARG A 23 3.447 -3.314 -4.873 1.00 0.00 C
330
+ ATOM 329 NH1 ARG A 23 2.609 -2.608 -5.593 1.00 0.00 N
331
+ ATOM 330 NH2 ARG A 23 4.126 -4.274 -5.436 1.00 0.00 N
332
+ ATOM 331 H ARG A 23 4.655 1.352 -3.612 1.00 0.00 H
333
+ ATOM 332 HA ARG A 23 2.205 2.301 -4.028 1.00 0.00 H
334
+ ATOM 333 HB2 ARG A 23 1.669 -0.108 -3.947 1.00 0.00 H
335
+ ATOM 334 HB3 ARG A 23 2.769 0.244 -4.995 1.00 0.00 H
336
+ ATOM 335 HG2 ARG A 23 4.308 -0.896 -3.902 1.00 0.00 H
337
+ ATOM 336 HG3 ARG A 23 3.916 -0.248 -2.539 1.00 0.00 H
338
+ ATOM 337 HD2 ARG A 23 2.856 -2.093 -1.952 1.00 0.00 H
339
+ ATOM 338 HD3 ARG A 23 1.921 -1.973 -3.194 1.00 0.00 H
340
+ ATOM 339 HE ARG A 23 4.167 -3.545 -3.139 1.00 0.00 H
341
+ ATOM 340 HH11 ARG A 23 2.157 -1.974 -5.228 1.00 0.00 H
342
+ ATOM 341 HH12 ARG A 23 2.511 -2.779 -6.430 1.00 0.00 H
343
+ ATOM 342 HH21 ARG A 23 4.677 -4.742 -4.970 1.00 0.00 H
344
+ ATOM 343 HH22 ARG A 23 4.023 -4.439 -6.274 1.00 0.00 H
345
+ ATOM 344 N TYR A 24 1.803 2.830 -1.530 1.00 0.00 N
346
+ ATOM 345 CA TYR A 24 1.151 2.873 -0.196 1.00 0.00 C
347
+ ATOM 346 C TYR A 24 -0.307 2.477 -0.374 1.00 0.00 C
348
+ ATOM 347 O TYR A 24 -0.932 2.809 -1.363 1.00 0.00 O
349
+ ATOM 348 CB TYR A 24 1.322 4.310 0.320 1.00 0.00 C
350
+ ATOM 349 CG TYR A 24 0.411 5.249 -0.424 1.00 0.00 C
351
+ ATOM 350 CD1 TYR A 24 -0.903 5.429 0.014 1.00 0.00 C
352
+ ATOM 351 CD2 TYR A 24 0.876 5.932 -1.550 1.00 0.00 C
353
+ ATOM 352 CE1 TYR A 24 -1.755 6.293 -0.675 1.00 0.00 C
354
+ ATOM 353 CE2 TYR A 24 0.025 6.796 -2.241 1.00 0.00 C
355
+ ATOM 354 CZ TYR A 24 -1.292 6.979 -1.805 1.00 0.00 C
356
+ ATOM 355 OH TYR A 24 -2.135 7.833 -2.486 1.00 0.00 O
357
+ ATOM 356 H TYR A 24 2.006 3.593 -1.871 1.00 0.00 H
358
+ ATOM 357 HA TYR A 24 1.538 2.260 0.448 1.00 0.00 H
359
+ ATOM 358 HB2 TYR A 24 1.125 4.344 1.269 1.00 0.00 H
360
+ ATOM 359 HB3 TYR A 24 2.244 4.591 0.211 1.00 0.00 H
361
+ ATOM 360 HD1 TYR A 24 -1.210 4.973 0.764 1.00 0.00 H
362
+ ATOM 361 HD2 TYR A 24 1.752 5.811 -1.839 1.00 0.00 H
363
+ ATOM 362 HE1 TYR A 24 -2.630 6.413 -0.384 1.00 0.00 H
364
+ ATOM 363 HE2 TYR A 24 0.333 7.250 -2.992 1.00 0.00 H
365
+ ATOM 364 HH TYR A 24 -2.933 7.628 -2.323 1.00 0.00 H
366
+ ATOM 365 N PHE A 25 -0.836 1.723 0.538 1.00 0.00 N
367
+ ATOM 366 CA PHE A 25 -2.230 1.261 0.369 1.00 0.00 C
368
+ ATOM 367 C PHE A 25 -3.232 2.179 1.048 1.00 0.00 C
369
+ ATOM 368 O PHE A 25 -3.088 2.582 2.185 1.00 0.00 O
370
+ ATOM 369 CB PHE A 25 -2.217 -0.150 0.923 1.00 0.00 C
371
+ ATOM 370 CG PHE A 25 -1.538 -0.979 -0.129 1.00 0.00 C
372
+ ATOM 371 CD1 PHE A 25 -2.204 -1.210 -1.328 1.00 0.00 C
373
+ ATOM 372 CD2 PHE A 25 -0.242 -1.465 0.059 1.00 0.00 C
374
+ ATOM 373 CE1 PHE A 25 -1.590 -1.937 -2.349 1.00 0.00 C
375
+ ATOM 374 CE2 PHE A 25 0.381 -2.190 -0.963 1.00 0.00 C
376
+ ATOM 375 CZ PHE A 25 -0.295 -2.426 -2.168 1.00 0.00 C
377
+ ATOM 376 H PHE A 25 -0.440 1.458 1.254 1.00 0.00 H
378
+ ATOM 377 HA PHE A 25 -2.521 1.275 -0.556 1.00 0.00 H
379
+ ATOM 378 HB2 PHE A 25 -1.738 -0.191 1.765 1.00 0.00 H
380
+ ATOM 379 HB3 PHE A 25 -3.117 -0.468 1.093 1.00 0.00 H
381
+ ATOM 380 HD1 PHE A 25 -3.064 -0.878 -1.450 1.00 0.00 H
382
+ ATOM 381 HD2 PHE A 25 0.205 -1.308 0.859 1.00 0.00 H
383
+ ATOM 382 HE1 PHE A 25 -2.042 -2.095 -3.146 1.00 0.00 H
384
+ ATOM 383 HE2 PHE A 25 1.244 -2.515 -0.843 1.00 0.00 H
385
+ ATOM 384 HZ PHE A 25 0.119 -2.908 -2.847 1.00 0.00 H
386
+ ATOM 385 N LEU A 26 -4.238 2.524 0.300 1.00 0.00 N
387
+ ATOM 386 CA LEU A 26 -5.294 3.445 0.785 1.00 0.00 C
388
+ ATOM 387 C LEU A 26 -6.419 2.676 1.482 1.00 0.00 C
389
+ ATOM 388 O LEU A 26 -7.236 2.039 0.847 1.00 0.00 O
390
+ ATOM 389 CB LEU A 26 -5.802 4.080 -0.506 1.00 0.00 C
391
+ ATOM 390 CG LEU A 26 -4.933 5.276 -0.868 1.00 0.00 C
392
+ ATOM 391 CD1 LEU A 26 -5.357 5.817 -2.234 1.00 0.00 C
393
+ ATOM 392 CD2 LEU A 26 -5.109 6.368 0.188 1.00 0.00 C
394
+ ATOM 393 H LEU A 26 -4.353 2.247 -0.506 1.00 0.00 H
395
+ ATOM 394 HA LEU A 26 -4.971 4.087 1.437 1.00 0.00 H
396
+ ATOM 395 HB2 LEU A 26 -5.786 3.429 -1.225 1.00 0.00 H
397
+ ATOM 396 HB3 LEU A 26 -6.724 4.361 -0.397 1.00 0.00 H
398
+ ATOM 397 HG LEU A 26 -4.003 5.004 -0.902 1.00 0.00 H
399
+ ATOM 398 HD11 LEU A 26 -4.804 6.579 -2.466 1.00 0.00 H
400
+ ATOM 399 HD12 LEU A 26 -5.250 5.124 -2.904 1.00 0.00 H
401
+ ATOM 400 HD13 LEU A 26 -6.287 6.091 -2.199 1.00 0.00 H
402
+ ATOM 401 HD21 LEU A 26 -4.556 7.132 -0.040 1.00 0.00 H
403
+ ATOM 402 HD22 LEU A 26 -6.039 6.641 0.220 1.00 0.00 H
404
+ ATOM 403 HD23 LEU A 26 -4.843 6.025 1.056 1.00 0.00 H
405
+ ATOM 404 N ASN A 27 -6.479 2.746 2.783 1.00 0.00 N
406
+ ATOM 405 CA ASN A 27 -7.564 2.036 3.514 1.00 0.00 C
407
+ ATOM 406 C ASN A 27 -8.882 2.790 3.326 1.00 0.00 C
408
+ ATOM 407 O ASN A 27 -9.022 3.919 3.749 1.00 0.00 O
409
+ ATOM 408 CB ASN A 27 -7.139 2.058 4.982 1.00 0.00 C
410
+ ATOM 409 CG ASN A 27 -8.058 1.143 5.792 1.00 0.00 C
411
+ ATOM 410 OD1 ASN A 27 -8.961 0.538 5.251 1.00 0.00 O
412
+ ATOM 411 ND2 ASN A 27 -7.864 1.015 7.077 1.00 0.00 N
413
+ ATOM 412 H ASN A 27 -5.927 3.182 3.278 1.00 0.00 H
414
+ ATOM 413 HA ASN A 27 -7.698 1.130 3.195 1.00 0.00 H
415
+ ATOM 414 HB2 ASN A 27 -6.218 1.765 5.067 1.00 0.00 H
416
+ ATOM 415 HB3 ASN A 27 -7.181 2.963 5.328 1.00 0.00 H
417
+ ATOM 416 HD21 ASN A 27 -8.376 0.502 7.540 1.00 0.00 H
418
+ ATOM 417 HD22 ASN A 27 -7.224 1.444 7.460 1.00 0.00 H
419
+ ATOM 418 N HIS A 28 -9.843 2.183 2.685 1.00 0.00 N
420
+ ATOM 419 CA HIS A 28 -11.145 2.877 2.465 1.00 0.00 C
421
+ ATOM 420 C HIS A 28 -12.024 2.774 3.715 1.00 0.00 C
422
+ ATOM 421 O HIS A 28 -12.496 3.765 4.236 1.00 0.00 O
423
+ ATOM 422 CB HIS A 28 -11.793 2.141 1.292 1.00 0.00 C
424
+ ATOM 423 CG HIS A 28 -12.029 3.105 0.162 1.00 0.00 C
425
+ ATOM 424 ND1 HIS A 28 -13.210 3.820 0.035 1.00 0.00 N
426
+ ATOM 425 CD2 HIS A 28 -11.248 3.482 -0.903 1.00 0.00 C
427
+ ATOM 426 CE1 HIS A 28 -13.107 4.582 -1.069 1.00 0.00 C
428
+ ATOM 427 NE2 HIS A 28 -11.930 4.414 -1.678 1.00 0.00 N
429
+ ATOM 428 H HIS A 28 -9.793 1.387 2.364 1.00 0.00 H
430
+ ATOM 429 HA HIS A 28 -11.029 3.822 2.282 1.00 0.00 H
431
+ ATOM 430 HB2 HIS A 28 -11.220 1.416 0.997 1.00 0.00 H
432
+ ATOM 431 HB3 HIS A 28 -12.633 1.744 1.571 1.00 0.00 H
433
+ ATOM 432 HD1 HIS A 28 -13.886 3.783 0.566 1.00 0.00 H
434
+ ATOM 433 HD2 HIS A 28 -10.393 3.162 -1.079 1.00 0.00 H
435
+ ATOM 434 HE1 HIS A 28 -13.774 5.156 -1.371 1.00 0.00 H
436
+ ATOM 435 HE2 HIS A 28 -11.653 4.799 -2.395 1.00 0.00 H
437
+ ATOM 436 N ILE A 29 -12.247 1.583 4.201 1.00 0.00 N
438
+ ATOM 437 CA ILE A 29 -13.097 1.419 5.417 1.00 0.00 C
439
+ ATOM 438 C ILE A 29 -12.598 2.331 6.543 1.00 0.00 C
440
+ ATOM 439 O ILE A 29 -13.338 2.691 7.437 1.00 0.00 O
441
+ ATOM 440 CB ILE A 29 -12.955 -0.053 5.809 1.00 0.00 C
442
+ ATOM 441 CG1 ILE A 29 -11.473 -0.406 5.960 1.00 0.00 C
443
+ ATOM 442 CG2 ILE A 29 -13.578 -0.933 4.725 1.00 0.00 C
444
+ ATOM 443 CD1 ILE A 29 -11.307 -1.457 7.059 1.00 0.00 C
445
+ ATOM 444 H ILE A 29 -11.936 0.852 3.871 1.00 0.00 H
446
+ ATOM 445 HA ILE A 29 -14.022 1.660 5.252 1.00 0.00 H
447
+ ATOM 446 HB ILE A 29 -13.410 -0.205 6.652 1.00 0.00 H
448
+ ATOM 447 HG12 ILE A 29 -11.124 -0.744 5.120 1.00 0.00 H
449
+ ATOM 448 HG13 ILE A 29 -10.962 0.389 6.180 1.00 0.00 H
450
+ ATOM 449 HG21 ILE A 29 -13.488 -1.866 4.974 1.00 0.00 H
451
+ ATOM 450 HG22 ILE A 29 -14.518 -0.714 4.630 1.00 0.00 H
452
+ ATOM 451 HG23 ILE A 29 -13.124 -0.778 3.882 1.00 0.00 H
453
+ ATOM 452 HD11 ILE A 29 -10.368 -1.680 7.154 1.00 0.00 H
454
+ ATOM 453 HD12 ILE A 29 -11.642 -1.104 7.898 1.00 0.00 H
455
+ ATOM 454 HD13 ILE A 29 -11.806 -2.254 6.822 1.00 0.00 H
456
+ ATOM 455 N ASP A 30 -11.349 2.710 6.503 1.00 0.00 N
457
+ ATOM 456 CA ASP A 30 -10.805 3.603 7.568 1.00 0.00 C
458
+ ATOM 457 C ASP A 30 -10.280 4.911 6.958 1.00 0.00 C
459
+ ATOM 458 O ASP A 30 -9.905 5.826 7.666 1.00 0.00 O
460
+ ATOM 459 CB ASP A 30 -9.660 2.810 8.200 1.00 0.00 C
461
+ ATOM 460 CG ASP A 30 -9.616 3.091 9.703 1.00 0.00 C
462
+ ATOM 461 OD1 ASP A 30 -9.609 4.255 10.069 1.00 0.00 O
463
+ ATOM 462 OD2 ASP A 30 -9.589 2.136 10.463 1.00 0.00 O
464
+ ATOM 463 H ASP A 30 -10.787 2.483 5.893 1.00 0.00 H
465
+ ATOM 464 HA ASP A 30 -11.481 3.850 8.218 1.00 0.00 H
466
+ ATOM 465 HB2 ASP A 30 -9.785 1.861 8.042 1.00 0.00 H
467
+ ATOM 466 HB3 ASP A 30 -8.817 3.058 7.790 1.00 0.00 H
468
+ ATOM 467 N GLN A 31 -10.250 5.011 5.654 1.00 0.00 N
469
+ ATOM 468 CA GLN A 31 -9.751 6.260 5.009 1.00 0.00 C
470
+ ATOM 469 C GLN A 31 -8.343 6.598 5.512 1.00 0.00 C
471
+ ATOM 470 O GLN A 31 -8.152 7.535 6.262 1.00 0.00 O
472
+ ATOM 471 CB GLN A 31 -10.743 7.349 5.420 1.00 0.00 C
473
+ ATOM 472 CG GLN A 31 -12.158 6.927 5.018 1.00 0.00 C
474
+ ATOM 473 CD GLN A 31 -12.963 8.163 4.611 1.00 0.00 C
475
+ ATOM 474 OE1 GLN A 31 -13.152 9.066 5.401 1.00 0.00 O
476
+ ATOM 475 NE2 GLN A 31 -13.448 8.241 3.402 1.00 0.00 N
477
+ ATOM 476 H GLN A 31 -10.503 4.395 5.110 1.00 0.00 H
478
+ ATOM 477 HA GLN A 31 -9.690 6.171 4.045 1.00 0.00 H
479
+ ATOM 478 HB2 GLN A 31 -10.699 7.496 6.378 1.00 0.00 H
480
+ ATOM 479 HB3 GLN A 31 -10.512 8.189 4.993 1.00 0.00 H
481
+ ATOM 480 HG2 GLN A 31 -12.121 6.296 4.282 1.00 0.00 H
482
+ ATOM 481 HG3 GLN A 31 -12.593 6.475 5.757 1.00 0.00 H
483
+ ATOM 482 HE21 GLN A 31 -13.314 7.601 2.843 1.00 0.00 H
484
+ ATOM 483 HE22 GLN A 31 -13.902 8.932 3.164 1.00 0.00 H
485
+ ATOM 484 N THR A 32 -7.358 5.847 5.103 1.00 0.00 N
486
+ ATOM 485 CA THR A 32 -5.964 6.135 5.560 1.00 0.00 C
487
+ ATOM 486 C THR A 32 -4.949 5.575 4.559 1.00 0.00 C
488
+ ATOM 487 O THR A 32 -5.305 4.911 3.605 1.00 0.00 O
489
+ ATOM 488 CB THR A 32 -5.806 5.435 6.918 1.00 0.00 C
490
+ ATOM 489 OG1 THR A 32 -7.081 5.076 7.439 1.00 0.00 O
491
+ ATOM 490 CG2 THR A 32 -5.106 6.378 7.897 1.00 0.00 C
492
+ ATOM 491 H THR A 32 -7.439 5.174 4.573 1.00 0.00 H
493
+ ATOM 492 HA THR A 32 -5.807 7.090 5.631 1.00 0.00 H
494
+ ATOM 493 HB THR A 32 -5.276 4.631 6.798 1.00 0.00 H
495
+ ATOM 494 HG1 THR A 32 -6.983 4.681 8.174 1.00 0.00 H
496
+ ATOM 495 HG21 THR A 32 -5.005 5.937 8.755 1.00 0.00 H
497
+ ATOM 496 HG22 THR A 32 -4.231 6.613 7.550 1.00 0.00 H
498
+ ATOM 497 HG23 THR A 32 -5.637 7.182 8.007 1.00 0.00 H
499
+ ATOM 498 N THR A 33 -3.687 5.836 4.771 1.00 0.00 N
500
+ ATOM 499 CA THR A 33 -2.645 5.317 3.835 1.00 0.00 C
501
+ ATOM 500 C THR A 33 -1.553 4.583 4.617 1.00 0.00 C
502
+ ATOM 501 O THR A 33 -1.099 5.041 5.647 1.00 0.00 O
503
+ ATOM 502 CB THR A 33 -2.053 6.555 3.148 1.00 0.00 C
504
+ ATOM 503 OG1 THR A 33 -1.332 7.321 4.103 1.00 0.00 O
505
+ ATOM 504 CG2 THR A 33 -3.170 7.410 2.547 1.00 0.00 C
506
+ ATOM 505 H THR A 33 -3.387 6.300 5.430 1.00 0.00 H
507
+ ATOM 506 HA THR A 33 -3.018 4.691 3.195 1.00 0.00 H
508
+ ATOM 507 HB THR A 33 -1.458 6.270 2.437 1.00 0.00 H
509
+ ATOM 508 HG1 THR A 33 -1.122 8.062 3.767 1.00 0.00 H
510
+ ATOM 509 HG21 THR A 33 -2.785 8.189 2.116 1.00 0.00 H
511
+ ATOM 510 HG22 THR A 33 -3.661 6.888 1.893 1.00 0.00 H
512
+ ATOM 511 HG23 THR A 33 -3.773 7.696 3.251 1.00 0.00 H
513
+ ATOM 512 N THR A 34 -1.123 3.448 4.136 1.00 0.00 N
514
+ ATOM 513 CA THR A 34 -0.056 2.694 4.853 1.00 0.00 C
515
+ ATOM 514 C THR A 34 0.840 1.968 3.845 1.00 0.00 C
516
+ ATOM 515 O THR A 34 0.388 1.518 2.811 1.00 0.00 O
517
+ ATOM 516 CB THR A 34 -0.797 1.690 5.737 1.00 0.00 C
518
+ ATOM 517 OG1 THR A 34 0.147 0.883 6.428 1.00 0.00 O
519
+ ATOM 518 CG2 THR A 34 -1.691 0.804 4.871 1.00 0.00 C
520
+ ATOM 519 H THR A 34 -1.410 3.080 3.414 1.00 0.00 H
521
+ ATOM 520 HA THR A 34 0.517 3.276 5.376 1.00 0.00 H
522
+ ATOM 521 HB THR A 34 -1.346 2.168 6.378 1.00 0.00 H
523
+ ATOM 522 HG1 THR A 34 0.317 0.198 5.973 1.00 0.00 H
524
+ ATOM 523 HG21 THR A 34 -2.160 0.168 5.434 1.00 0.00 H
525
+ ATOM 524 HG22 THR A 34 -2.336 1.356 4.401 1.00 0.00 H
526
+ ATOM 525 HG23 THR A 34 -1.146 0.325 4.227 1.00 0.00 H
527
+ ATOM 526 N TRP A 35 2.106 1.855 4.136 1.00 0.00 N
528
+ ATOM 527 CA TRP A 35 3.029 1.163 3.189 1.00 0.00 C
529
+ ATOM 528 C TRP A 35 2.632 -0.309 3.048 1.00 0.00 C
530
+ ATOM 529 O TRP A 35 1.522 -0.695 3.358 1.00 0.00 O
531
+ ATOM 530 CB TRP A 35 4.423 1.281 3.819 1.00 0.00 C
532
+ ATOM 531 CG TRP A 35 4.716 2.713 4.152 1.00 0.00 C
533
+ ATOM 532 CD1 TRP A 35 5.103 3.162 5.368 1.00 0.00 C
534
+ ATOM 533 CD2 TRP A 35 4.652 3.882 3.284 1.00 0.00 C
535
+ ATOM 534 NE1 TRP A 35 5.280 4.533 5.302 1.00 0.00 N
536
+ ATOM 535 CE2 TRP A 35 5.015 5.023 4.040 1.00 0.00 C
537
+ ATOM 536 CE3 TRP A 35 4.319 4.063 1.930 1.00 0.00 C
538
+ ATOM 537 CZ2 TRP A 35 5.044 6.298 3.472 1.00 0.00 C
539
+ ATOM 538 CZ3 TRP A 35 4.349 5.345 1.355 1.00 0.00 C
540
+ ATOM 539 CH2 TRP A 35 4.710 6.459 2.125 1.00 0.00 C
541
+ ATOM 540 H TRP A 35 2.474 2.155 4.853 1.00 0.00 H
542
+ ATOM 541 HA TRP A 35 3.000 1.555 2.302 1.00 0.00 H
543
+ ATOM 542 HB2 TRP A 35 4.470 0.738 4.622 1.00 0.00 H
544
+ ATOM 543 HB3 TRP A 35 5.093 0.940 3.206 1.00 0.00 H
545
+ ATOM 544 HD1 TRP A 35 5.229 2.636 6.124 1.00 0.00 H
546
+ ATOM 545 HE1 TRP A 35 5.525 5.020 5.967 1.00 0.00 H
547
+ ATOM 546 HE3 TRP A 35 4.077 3.330 1.412 1.00 0.00 H
548
+ ATOM 547 HZ2 TRP A 35 5.284 7.035 3.986 1.00 0.00 H
549
+ ATOM 548 HZ3 TRP A 35 4.128 5.455 0.458 1.00 0.00 H
550
+ ATOM 549 HH2 TRP A 35 4.727 7.305 1.739 1.00 0.00 H
551
+ ATOM 550 N GLN A 36 3.529 -1.133 2.580 1.00 0.00 N
552
+ ATOM 551 CA GLN A 36 3.202 -2.579 2.419 1.00 0.00 C
553
+ ATOM 552 C GLN A 36 2.660 -3.149 3.732 1.00 0.00 C
554
+ ATOM 553 O GLN A 36 3.086 -2.772 4.805 1.00 0.00 O
555
+ ATOM 554 CB GLN A 36 4.527 -3.247 2.050 1.00 0.00 C
556
+ ATOM 555 CG GLN A 36 4.661 -3.309 0.528 1.00 0.00 C
557
+ ATOM 556 CD GLN A 36 5.424 -2.079 0.031 1.00 0.00 C
558
+ ATOM 557 OE1 GLN A 36 5.134 -0.969 0.432 1.00 0.00 O
559
+ ATOM 558 NE2 GLN A 36 6.393 -2.230 -0.829 1.00 0.00 N
560
+ ATOM 559 H GLN A 36 4.326 -0.910 2.346 1.00 0.00 H
561
+ ATOM 560 HA GLN A 36 2.521 -2.728 1.745 1.00 0.00 H
562
+ ATOM 561 HB2 GLN A 36 5.268 -2.749 2.429 1.00 0.00 H
563
+ ATOM 562 HB3 GLN A 36 4.565 -4.141 2.424 1.00 0.00 H
564
+ ATOM 563 HG2 GLN A 36 5.128 -4.118 0.268 1.00 0.00 H
565
+ ATOM 564 HG3 GLN A 36 3.783 -3.344 0.118 1.00 0.00 H
566
+ ATOM 565 HE21 GLN A 36 6.598 -3.016 -1.112 1.00 0.00 H
567
+ ATOM 566 HE22 GLN A 36 6.827 -1.544 -1.113 1.00 0.00 H
568
+ ATOM 567 N ASP A 37 1.724 -4.057 3.655 1.00 0.00 N
569
+ ATOM 568 CA ASP A 37 1.156 -4.654 4.901 1.00 0.00 C
570
+ ATOM 569 C ASP A 37 0.122 -5.734 4.552 1.00 0.00 C
571
+ ATOM 570 O ASP A 37 0.283 -6.879 4.925 1.00 0.00 O
572
+ ATOM 571 CB ASP A 37 0.496 -3.492 5.648 1.00 0.00 C
573
+ ATOM 572 CG ASP A 37 1.370 -3.085 6.835 1.00 0.00 C
574
+ ATOM 573 OD1 ASP A 37 1.520 -3.891 7.739 1.00 0.00 O
575
+ ATOM 574 OD2 ASP A 37 1.878 -1.975 6.821 1.00 0.00 O
576
+ ATOM 575 H ASP A 37 1.390 -4.356 2.921 1.00 0.00 H
577
+ ATOM 576 HA ASP A 37 1.838 -5.083 5.441 1.00 0.00 H
578
+ ATOM 577 HB2 ASP A 37 0.375 -2.738 5.050 1.00 0.00 H
579
+ ATOM 578 HB3 ASP A 37 -0.385 -3.753 5.958 1.00 0.00 H
580
+ ATOM 579 N PRO A 38 -0.915 -5.342 3.846 1.00 0.00 N
581
+ ATOM 580 CA PRO A 38 -1.969 -6.313 3.458 1.00 0.00 C
582
+ ATOM 581 C PRO A 38 -1.452 -7.252 2.365 1.00 0.00 C
583
+ ATOM 582 O PRO A 38 -1.640 -8.451 2.424 1.00 0.00 O
584
+ ATOM 583 CB PRO A 38 -3.095 -5.431 2.929 1.00 0.00 C
585
+ ATOM 584 CG PRO A 38 -2.422 -4.173 2.478 1.00 0.00 C
586
+ ATOM 585 CD PRO A 38 -1.206 -3.988 3.347 1.00 0.00 C
587
+ ATOM 586 HA PRO A 38 -2.253 -6.881 4.191 1.00 0.00 H
588
+ ATOM 587 HB2 PRO A 38 -3.563 -5.861 2.196 1.00 0.00 H
589
+ ATOM 588 HB3 PRO A 38 -3.753 -5.250 3.619 1.00 0.00 H
590
+ ATOM 589 HG2 PRO A 38 -2.170 -4.235 1.543 1.00 0.00 H
591
+ ATOM 590 HG3 PRO A 38 -3.021 -3.415 2.560 1.00 0.00 H
592
+ ATOM 591 HD2 PRO A 38 -0.460 -3.628 2.842 1.00 0.00 H
593
+ ATOM 592 HD3 PRO A 38 -1.380 -3.371 4.075 1.00 0.00 H
594
+ ATOM 593 N ARG A 39 -0.805 -6.716 1.366 1.00 0.00 N
595
+ ATOM 594 CA ARG A 39 -0.278 -7.580 0.271 1.00 0.00 C
596
+ ATOM 595 C ARG A 39 0.706 -8.609 0.834 1.00 0.00 C
597
+ ATOM 596 O ARG A 39 0.441 -9.795 0.842 1.00 0.00 O
598
+ ATOM 597 CB ARG A 39 0.438 -6.619 -0.680 1.00 0.00 C
599
+ ATOM 598 CG ARG A 39 -0.577 -6.012 -1.650 1.00 0.00 C
600
+ ATOM 599 CD ARG A 39 -1.114 -7.104 -2.578 1.00 0.00 C
601
+ ATOM 600 NE ARG A 39 -0.816 -6.615 -3.957 1.00 0.00 N
602
+ ATOM 601 CZ ARG A 39 -0.825 -7.438 -4.980 1.00 0.00 C
603
+ ATOM 602 NH1 ARG A 39 -1.094 -8.710 -4.822 1.00 0.00 N
604
+ ATOM 603 NH2 ARG A 39 -0.561 -6.980 -6.173 1.00 0.00 N
605
+ ATOM 604 H ARG A 39 -0.648 -5.875 1.277 1.00 0.00 H
606
+ ATOM 605 HA ARG A 39 -0.981 -8.077 -0.175 1.00 0.00 H
607
+ ATOM 606 HB2 ARG A 39 0.878 -5.917 -0.175 1.00 0.00 H
608
+ ATOM 607 HB3 ARG A 39 1.129 -7.090 -1.172 1.00 0.00 H
609
+ ATOM 608 HG2 ARG A 39 -1.307 -5.606 -1.157 1.00 0.00 H
610
+ ATOM 609 HG3 ARG A 39 -0.160 -5.308 -2.171 1.00 0.00 H
611
+ ATOM 610 HD2 ARG A 39 -0.683 -7.956 -2.406 1.00 0.00 H
612
+ ATOM 611 HD3 ARG A 39 -2.066 -7.237 -2.450 1.00 0.00 H
613
+ ATOM 612 HE ARG A 39 -0.636 -5.783 -4.083 1.00 0.00 H
614
+ ATOM 613 HH11 ARG A 39 -1.269 -9.018 -4.038 1.00 0.00 H
615
+ ATOM 614 HH12 ARG A 39 -1.096 -9.237 -5.502 1.00 0.00 H
616
+ ATOM 615 HH21 ARG A 39 -0.383 -6.146 -6.284 1.00 0.00 H
617
+ ATOM 616 HH22 ARG A 39 -0.565 -7.512 -6.848 1.00 0.00 H
618
+ ATOM 617 N LYS A 40 1.840 -8.165 1.305 1.00 0.00 N
619
+ ATOM 618 CA LYS A 40 2.839 -9.118 1.868 1.00 0.00 C
620
+ ATOM 619 C LYS A 40 2.510 -9.426 3.331 1.00 0.00 C
621
+ ATOM 620 O LYS A 40 1.592 -8.814 3.853 1.00 0.00 O
622
+ ATOM 621 CB LYS A 40 4.180 -8.394 1.760 1.00 0.00 C
623
+ ATOM 622 CG LYS A 40 4.127 -7.097 2.569 1.00 0.00 C
624
+ ATOM 623 CD LYS A 40 5.345 -7.022 3.493 1.00 0.00 C
625
+ ATOM 624 CE LYS A 40 4.925 -7.373 4.921 1.00 0.00 C
626
+ ATOM 625 NZ LYS A 40 5.313 -8.801 5.094 1.00 0.00 N
627
+ ATOM 626 OXT LYS A 40 3.182 -10.267 3.904 1.00 0.00 O
628
+ ATOM 627 H LYS A 40 2.074 -7.338 1.321 1.00 0.00 H
629
+ ATOM 628 HA LYS A 40 2.846 -9.966 1.396 1.00 0.00 H
630
+ ATOM 629 HB2 LYS A 40 4.893 -8.963 2.090 1.00 0.00 H
631
+ ATOM 630 HB3 LYS A 40 4.379 -8.199 0.831 1.00 0.00 H
632
+ ATOM 631 HG2 LYS A 40 4.114 -6.332 1.972 1.00 0.00 H
633
+ ATOM 632 HG3 LYS A 40 3.310 -7.063 3.091 1.00 0.00 H
634
+ ATOM 633 HD2 LYS A 40 6.032 -7.635 3.188 1.00 0.00 H
635
+ ATOM 634 HD3 LYS A 40 5.728 -6.131 3.468 1.00 0.00 H
636
+ ATOM 635 HE2 LYS A 40 5.372 -6.806 5.569 1.00 0.00 H
637
+ ATOM 636 HE3 LYS A 40 3.971 -7.250 5.047 1.00 0.00 H
638
+ ATOM 637 HZ1 LYS A 40 4.731 -9.204 5.634 1.00 0.00 H
639
+ ATOM 638 HZ2 LYS A 40 5.312 -9.207 4.302 1.00 0.00 H
640
+ ATOM 639 HZ3 LYS A 40 6.128 -8.847 5.450 1.00 0.00 H
641
+ TER 640 LYS A 40
642
+ END
1lkx/1lkx_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lkx/1lkx_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o3g/1o3g_ligand.mol2 ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1o3g_ligand
7
+ 43 46 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 44.2570 -3.0900 26.6230 C.ar 1 696 0.0081
14
+ 2 C2 44.6160 -1.6990 26.6140 C.ar 1 696 -0.0716
15
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16
+ 4 C4 44.2190 -1.5220 28.9120 C.ar 1 696 0.0625
17
+ 5 C5 43.8760 -2.8110 28.9950 C.ar 1 696 -0.0269
18
+ 6 C6 43.8740 -3.6490 27.8750 C.ar 1 696 -0.0699
19
+ 7 C7 44.3090 -3.8330 25.4280 C.cat 1 696 0.2284
20
+ 8 N1 44.0290 -5.1160 25.4280 N.pl3 1 696 -0.2733
21
+ 9 N2 44.6390 -3.2350 24.3000 N.pl3 1 696 -0.2733
22
+ 10 N3 44.1380 -1.0270 30.0930 N.pl3 1 696 -0.2762
23
+ 11 CN4 43.5630 -3.1650 30.2360 C.2 1 696 -0.0577
24
+ 12 C8 43.7520 -2.0100 30.8460 C.2 1 696 0.0606
25
+ 13 C1' 43.4930 -1.8600 32.2100 C.ar 1 696 0.0381
26
+ 14 C2' 43.2460 -2.9610 33.0230 C.ar 1 696 -0.0591
27
+ 15 C3' 42.9840 -2.8260 34.3670 C.ar 1 696 -0.0712
28
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29
+ 17 C5' 43.1980 -0.4060 34.1790 C.ar 1 696 0.0146
30
+ 18 C6' 43.4640 -0.5890 32.8210 C.ar 1 696 0.1121
31
+ 19 O6' 43.7270 0.5210 32.0460 O.3 1 696 -0.3267
32
+ 20 C1'' 43.1380 0.8680 34.7920 C.ar 1 696 -0.0215
33
+ 21 C2'' 44.1270 1.8280 34.6310 C.ar 1 696 -0.0570
34
+ 22 C3'' 44.0730 3.0550 35.2570 C.ar 1 696 -0.0632
35
+ 23 C4'' 43.0170 3.3770 36.0720 C.ar 1 696 -0.0635
36
+ 24 C5'' 41.9940 2.4580 36.2690 C.ar 1 696 -0.0632
37
+ 25 C6'' 42.0620 1.2220 35.6310 C.ar 1 696 -0.0570
38
+ 26 H1 44.9137 -1.2447 25.6759 H 1 696 0.0528
39
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40
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41
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42
+ 30 H5 43.7689 -5.5864 26.3066 H 1 696 0.3180
43
+ 31 H6 44.8593 -2.2288 24.2958 H 1 696 0.3180
44
+ 32 H7 44.6764 -3.7741 23.4231 H 1 696 0.3180
45
+ 33 H8 44.3366 -0.0582 30.3809 H 1 696 0.2230
46
+ 34 H9 43.2437 -4.1271 30.6340 H 1 696 0.0294
47
+ 35 H10 43.2603 -3.9528 32.5858 H 1 696 0.0593
48
+ 36 H11 42.7978 -3.7037 34.9754 H 1 696 0.0530
49
+ 37 H12 42.7500 -1.4826 35.9956 H 1 696 0.0593
50
+ 38 H13 43.8886 0.2493 31.1502 H 1 696 0.2521
51
+ 39 H14 44.9723 1.6051 33.9900 H 1 696 0.0606
52
+ 40 H15 44.8717 3.7718 35.1041 H 1 696 0.0613
53
+ 41 H16 42.9812 4.3443 36.5600 H 1 696 0.0603
54
+ 42 H17 41.1543 2.6997 36.9106 H 1 696 0.0613
55
+ 43 H18 41.2607 0.5083 35.7847 H 1 696 0.0606
56
+ @<TRIPOS>BOND
57
+ 1 1 2 ar
58
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59
+ 3 1 7 1
60
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61
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62
+ 6 4 5 ar
63
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64
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65
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66
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67
+ 11 7 9 ar
68
+ 12 10 12 1
69
+ 13 11 12 2
70
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71
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72
+ 16 13 18 ar
73
+ 17 14 15 ar
74
+ 18 15 16 ar
75
+ 19 16 17 ar
76
+ 20 17 18 ar
77
+ 21 17 20 1
78
+ 22 18 19 1
79
+ 23 20 21 ar
80
+ 24 20 25 ar
81
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82
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83
+ 27 23 24 ar
84
+ 28 24 25 ar
85
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86
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87
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88
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89
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90
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91
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92
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93
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94
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95
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96
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97
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98
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99
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100
+ 44 23 41 1
101
+ 45 24 42 1
102
+ 46 25 43 1
103
+ @<TRIPOS>SUBSTRUCTURE
104
+ 1 696 1
105
+
1o3g/1o3g_ligand.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1o3g_ligand
2
+ -I-interpret-
3
+
4
+ 41 44 0 0 0 0 0 0 0 0999 V2000
5
+ 44.2570 -3.0900 26.6230 C 0 0 0 0 0
6
+ 44.6160 -1.6990 26.6140 C 0 0 0 0 0
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11
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12
+ 44.0290 -5.1160 25.4280 N 0 0 0 0 0
13
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14
+ 44.1380 -1.0270 30.0930 N 0 0 0 0 0
15
+ 43.5630 -3.1650 30.2360 C 0 0 0 0 0
16
+ 43.7520 -2.0100 30.8460 C 0 0 0 0 0
17
+ 43.4930 -1.8600 32.2100 C 0 0 0 0 0
18
+ 43.2460 -2.9610 33.0230 C 0 0 0 0 0
19
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20
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21
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22
+ 43.4640 -0.5890 32.8210 C 0 0 0 0 0
23
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24
+ 43.1380 0.8680 34.7920 C 0 0 0 0 0
25
+ 44.1270 1.8280 34.6310 C 0 0 0 0 0
26
+ 44.0730 3.0550 35.2570 C 0 0 0 0 0
27
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28
+ 41.9940 2.4580 36.2690 C 0 0 0 0 0
29
+ 42.0620 1.2220 35.6310 C 0 0 0 0 0
30
+ 44.9153 -1.2422 25.6707 H 0 0 0 0 0
31
+ 44.8719 0.1445 27.7388 H 0 0 0 0 0
32
+ 43.5881 -4.6975 27.9583 H 0 0 0 0 0
33
+ 44.0672 -5.6463 24.5576 H 0 0 0 0 0
34
+ 44.6761 -3.7688 23.4316 H 0 0 0 0 0
35
+ 44.8572 -2.2386 24.2958 H 0 0 0 0 0
36
+ 43.2434 -4.1279 30.6344 H 0 0 0 0 0
37
+ 43.2604 -3.9583 32.5834 H 0 0 0 0 0
38
+ 42.7968 -3.7085 34.9787 H 0 0 0 0 0
39
+ 42.7488 -1.4821 36.0015 H 0 0 0 0 0
40
+ 43.6727 1.3100 32.5902 H 0 0 0 0 0
41
+ 44.9770 1.6039 33.9865 H 0 0 0 0 0
42
+ 44.8761 3.7757 35.1033 H 0 0 0 0 0
43
+ 42.9810 4.3496 36.5627 H 0 0 0 0 0
44
+ 41.1497 2.7010 36.9141 H 0 0 0 0 0
45
+ 41.2563 0.5043 35.7856 H 0 0 0 0 0
46
+ 1 2 4 0 0 0
47
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48
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49
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50
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51
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52
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53
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54
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55
+ 7 8 2 0 0 0
56
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57
+ 10 12 4 0 0 0
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
+ 15 16 4 0 0 0
64
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65
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66
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67
+ 18 19 1 0 0 0
68
+ 20 21 4 0 0 0
69
+ 20 25 4 0 0 0
70
+ 21 22 4 0 0 0
71
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72
+ 23 24 4 0 0 0
73
+ 24 25 4 0 0 0
74
+ 2 26 1 0 0 0
75
+ 3 27 1 0 0 0
76
+ 6 28 1 0 0 0
77
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78
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79
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80
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81
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82
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83
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84
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85
+ 21 37 1 0 0 0
86
+ 22 38 1 0 0 0
87
+ 23 39 1 0 0 0
88
+ 24 40 1 0 0 0
89
+ 25 41 1 0 0 0
90
+ M END
91
+ $$$$
1o3g/1o3g_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o3g/1o3g_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1oky/1oky_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1oky/1oky_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1qwf/1qwf_ligand.mol2 ADDED
@@ -0,0 +1,421 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1qwf_ligand
7
+ 201 204 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 63.4380 0.4180 11.2510 N.4 1 VAL 0.2381
14
+ 2 CA 64.2060 1.4960 10.5650 C.3 1 VAL 0.0673
15
+ 3 C 65.3500 0.8750 9.7610 C.2 1 VAL 0.2270
16
+ 4 O 66.5090 1.1450 10.0050 O.2 1 VAL -0.3907
17
+ 5 CB 64.7820 2.4530 11.6100 C.3 1 VAL 0.0139
18
+ 6 CG1 65.7550 3.4210 10.9350 C.3 1 VAL -0.0553
19
+ 7 CG2 63.6450 3.2450 12.2600 C.3 1 VAL -0.0553
20
+ 8 H1 63.0579 -0.2134 10.5633 H 1 VAL 0.2015
21
+ 9 H2 62.6862 0.8275 11.7831 H 1 VAL 0.2015
22
+ 10 H3 64.0507 -0.0891 11.8703 H 1 VAL 0.2015
23
+ 11 H4 63.5385 2.0490 9.8878 H 1 VAL 0.1101
24
+ 12 H5 65.3142 1.8763 12.3808 H 1 VAL 0.0376
25
+ 13 H6 66.1688 4.1088 11.6871 H 1 VAL 0.0236
26
+ 14 H7 65.2229 3.9977 10.1641 H 1 VAL 0.0236
27
+ 15 H8 66.5731 2.8527 10.4684 H 1 VAL 0.0236
28
+ 16 H9 62.9447 2.5495 12.7457 H 1 VAL 0.0236
29
+ 17 H10 63.1131 3.8224 11.4895 H 1 VAL 0.0236
30
+ 18 H11 64.0600 3.9322 13.0120 H 1 VAL 0.0236
31
+ 19 N 65.0370 0.0430 8.8060 N.am 1 SER -0.2588
32
+ 20 CA 66.1160 -0.5920 7.9940 C.3 1 SER 0.1540
33
+ 21 C 65.5490 -1.1240 6.6740 C.2 1 SER 0.2062
34
+ 22 O 66.2230 -1.1400 5.6630 O.2 1 SER -0.3943
35
+ 23 CB 66.7300 -1.7490 8.7830 C.3 1 SER 0.0843
36
+ 24 OG 67.5740 -2.5070 7.9260 O.3 1 SER -0.3903
37
+ 25 H12 64.0777 -0.1684 8.6189 H 1 SER 0.1885
38
+ 26 H13 66.8932 0.1559 7.7782 H 1 SER 0.0823
39
+ 27 H14 65.9287 -2.3936 9.1734 H 1 SER 0.0606
40
+ 28 H15 67.3205 -1.3498 9.6209 H 1 SER 0.0606
41
+ 29 H16 67.0626 -2.8506 7.2028 H 1 SER 0.2097
42
+ 30 N 64.3220 -1.5690 6.6730 N.am 1 LEU -0.2636
43
+ 31 CA 63.7280 -2.1090 5.4130 C.3 1 LEU 0.1312
44
+ 32 C 63.0350 -0.9830 4.6390 C.2 1 LEU 0.2039
45
+ 33 O 62.3940 -1.2140 3.6330 O.2 1 LEU -0.3944
46
+ 34 CB 62.7100 -3.2230 5.7180 C.3 1 LEU -0.0101
47
+ 35 CG 62.7370 -3.5980 7.2040 C.3 1 LEU -0.0425
48
+ 36 CD1 61.7410 -4.7280 7.4640 C.3 1 LEU -0.0625
49
+ 37 CD2 64.1440 -4.0630 7.5870 C.3 1 LEU -0.0625
50
+ 38 H17 63.7808 -1.5485 7.5136 H 1 LEU 0.1883
51
+ 39 H18 64.5350 -2.5263 4.7928 H 1 LEU 0.0800
52
+ 40 H19 62.9577 -4.1111 5.1181 H 1 LEU 0.0315
53
+ 41 H20 61.7017 -2.8715 5.4537 H 1 LEU 0.0315
54
+ 42 H21 62.4629 -2.7209 7.8086 H 1 LEU 0.0298
55
+ 43 H22 61.7612 -4.9963 8.5306 H 1 LEU 0.0232
56
+ 44 H23 62.0159 -5.6053 6.8600 H 1 LEU 0.0232
57
+ 45 H24 60.7292 -4.3956 7.1886 H 1 LEU 0.0232
58
+ 46 H25 64.8620 -3.2508 7.4005 H 1 LEU 0.0232
59
+ 47 H26 64.4176 -4.9403 6.9824 H 1 LEU 0.0232
60
+ 48 H27 64.1637 -4.3320 8.6534 H 1 LEU 0.0232
61
+ 49 N 63.1620 0.2330 5.0940 N.am 1 ALA -0.2640
62
+ 50 CA 62.5130 1.3690 4.3750 C.3 1 ALA 0.1282
63
+ 51 C 63.4830 1.9330 3.3370 C.2 1 ALA 0.2036
64
+ 52 O 63.1160 2.7340 2.5000 O.2 1 ALA -0.3944
65
+ 53 CB 62.1690 2.4770 5.3720 C.3 1 ALA -0.0244
66
+ 54 H28 63.6936 0.4040 5.9236 H 1 ALA 0.1883
67
+ 55 H29 61.5970 1.0171 3.8779 H 1 ALA 0.0797
68
+ 56 H30 61.6910 3.3130 4.8405 H 1 ALA 0.0277
69
+ 57 H31 63.0896 2.8307 5.8592 H 1 ALA 0.0277
70
+ 58 H32 61.4790 2.0841 6.1332 H 1 ALA 0.0277
71
+ 59 N 64.7230 1.5360 3.3920 N.am 1 ARG -0.2637
72
+ 60 CA 65.7140 2.0660 2.4160 C.3 1 ARG 0.1311
73
+ 61 C 65.8940 1.0720 1.2700 C.2 1 ARG 0.2039
74
+ 62 O 66.7270 0.1890 1.3230 O.2 1 ARG -0.3944
75
+ 63 CB 67.0530 2.2910 3.1190 C.3 1 ARG -0.0092
76
+ 64 CG 67.1470 3.7490 3.5730 C.3 1 ARG -0.0156
77
+ 65 CD 68.1060 3.8550 4.7580 C.3 1 ARG 0.0627
78
+ 66 NE 69.5070 3.9230 4.2550 N.pl3 1 ARG -0.2723
79
+ 67 CZ 70.4600 4.3840 5.0210 C.cat 1 ARG 0.2882
80
+ 68 NH1 70.1930 4.7850 6.2350 N.pl3 1 ARG -0.2849
81
+ 69 NH2 71.6840 4.4420 4.5710 N.pl3 1 ARG -0.2849
82
+ 70 H33 65.0080 0.8770 4.0881 H 1 ARG 0.1883
83
+ 71 H34 65.3504 3.0224 2.0123 H 1 ARG 0.0800
84
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+ M END
409
+ $$$$
1qwf/1qwf_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 45.333 9.220 5.419 1.00 0.00 N
3
+ ATOM 2 CA THR A 1 44.996 8.121 4.521 1.00 0.00 C
4
+ ATOM 3 C THR A 1 45.576 8.361 3.130 1.00 0.00 C
5
+ ATOM 4 CB THR A 1 43.471 7.933 4.418 1.00 0.00 C
6
+ ATOM 5 O THR A 1 45.558 9.487 2.630 1.00 0.00 O
7
+ ATOM 6 CG2 THR A 1 43.124 6.698 3.594 1.00 0.00 C
8
+ ATOM 7 OG1 THR A 1 42.924 7.785 5.734 1.00 0.00 O
9
+ ATOM 8 N PHE A 2 46.256 7.313 2.454 1.00 0.00 N
10
+ ATOM 9 CA PHE A 2 46.857 7.303 1.125 1.00 0.00 C
11
+ ATOM 10 C PHE A 2 46.142 6.310 0.216 1.00 0.00 C
12
+ ATOM 11 CB PHE A 2 48.347 6.957 1.211 1.00 0.00 C
13
+ ATOM 12 O PHE A 2 45.504 5.371 0.693 1.00 0.00 O
14
+ ATOM 13 CG PHE A 2 49.195 8.063 1.779 1.00 0.00 C
15
+ ATOM 14 CD1 PHE A 2 50.016 8.822 0.955 1.00 0.00 C
16
+ ATOM 15 CD2 PHE A 2 49.172 8.342 3.140 1.00 0.00 C
17
+ ATOM 16 CE1 PHE A 2 50.802 9.846 1.479 1.00 0.00 C
18
+ ATOM 17 CE2 PHE A 2 49.954 9.364 3.670 1.00 0.00 C
19
+ ATOM 18 CZ PHE A 2 50.769 10.114 2.838 1.00 0.00 C
20
+ ATOM 19 N VAL A 3 46.022 6.554 -1.135 1.00 0.00 N
21
+ ATOM 20 CA VAL A 3 45.432 5.633 -2.101 1.00 0.00 C
22
+ ATOM 21 C VAL A 3 46.517 5.089 -3.026 1.00 0.00 C
23
+ ATOM 22 CB VAL A 3 44.319 6.316 -2.929 1.00 0.00 C
24
+ ATOM 23 O VAL A 3 47.395 5.833 -3.470 1.00 0.00 O
25
+ ATOM 24 CG1 VAL A 3 44.900 7.429 -3.800 1.00 0.00 C
26
+ ATOM 25 CG2 VAL A 3 43.588 5.287 -3.788 1.00 0.00 C
27
+ ATOM 26 N ALA A 4 46.478 3.744 -3.289 1.00 0.00 N
28
+ ATOM 27 CA ALA A 4 47.400 3.082 -4.207 1.00 0.00 C
29
+ ATOM 28 C ALA A 4 47.159 3.529 -5.646 1.00 0.00 C
30
+ ATOM 29 CB ALA A 4 47.265 1.565 -4.095 1.00 0.00 C
31
+ ATOM 30 O ALA A 4 46.027 3.489 -6.134 1.00 0.00 O
32
+ ATOM 31 N LEU A 5 48.170 4.021 -6.310 1.00 0.00 N
33
+ ATOM 32 CA LEU A 5 48.083 4.448 -7.702 1.00 0.00 C
34
+ ATOM 33 C LEU A 5 48.309 3.271 -8.646 1.00 0.00 C
35
+ ATOM 34 CB LEU A 5 49.105 5.550 -7.990 1.00 0.00 C
36
+ ATOM 35 O LEU A 5 47.866 3.298 -9.796 1.00 0.00 O
37
+ ATOM 36 CG LEU A 5 48.942 6.849 -7.198 1.00 0.00 C
38
+ ATOM 37 CD1 LEU A 5 50.103 7.795 -7.487 1.00 0.00 C
39
+ ATOM 38 CD2 LEU A 5 47.609 7.513 -7.529 1.00 0.00 C
40
+ ATOM 39 N TYR A 6 49.068 2.186 -8.294 1.00 0.00 N
41
+ ATOM 40 CA TYR A 6 49.438 1.001 -9.059 1.00 0.00 C
42
+ ATOM 41 C TYR A 6 49.292 -0.261 -8.217 1.00 0.00 C
43
+ ATOM 42 CB TYR A 6 50.877 1.121 -9.574 1.00 0.00 C
44
+ ATOM 43 O TYR A 6 49.304 -0.198 -6.986 1.00 0.00 O
45
+ ATOM 44 CG TYR A 6 51.146 2.398 -10.332 1.00 0.00 C
46
+ ATOM 45 CD1 TYR A 6 50.707 2.558 -11.644 1.00 0.00 C
47
+ ATOM 46 CD2 TYR A 6 51.839 3.447 -9.738 1.00 0.00 C
48
+ ATOM 47 CE1 TYR A 6 50.954 3.732 -12.347 1.00 0.00 C
49
+ ATOM 48 CE2 TYR A 6 52.091 4.627 -10.431 1.00 0.00 C
50
+ ATOM 49 OH TYR A 6 51.893 5.924 -12.424 1.00 0.00 O
51
+ ATOM 50 CZ TYR A 6 51.645 4.760 -11.733 1.00 0.00 C
52
+ ATOM 51 N ASP A 7 49.180 -1.365 -8.867 1.00 0.00 N
53
+ ATOM 52 CA ASP A 7 49.380 -2.656 -8.216 1.00 0.00 C
54
+ ATOM 53 C ASP A 7 50.826 -2.819 -7.751 1.00 0.00 C
55
+ ATOM 54 CB ASP A 7 48.999 -3.799 -9.159 1.00 0.00 C
56
+ ATOM 55 O ASP A 7 51.750 -2.318 -8.394 1.00 0.00 O
57
+ ATOM 56 CG ASP A 7 47.512 -3.847 -9.463 1.00 0.00 C
58
+ ATOM 57 OD1 ASP A 7 46.734 -3.107 -8.822 1.00 0.00 O
59
+ ATOM 58 OD2 ASP A 7 47.113 -4.633 -10.350 1.00 0.00 O
60
+ ATOM 59 N TYR A 8 50.974 -3.508 -6.650 1.00 0.00 N
61
+ ATOM 60 CA TYR A 8 52.314 -3.864 -6.199 1.00 0.00 C
62
+ ATOM 61 C TYR A 8 52.344 -5.283 -5.643 1.00 0.00 C
63
+ ATOM 62 CB TYR A 8 52.804 -2.876 -5.136 1.00 0.00 C
64
+ ATOM 63 O TYR A 8 51.584 -5.614 -4.730 1.00 0.00 O
65
+ ATOM 64 CG TYR A 8 54.229 -3.112 -4.698 1.00 0.00 C
66
+ ATOM 65 CD1 TYR A 8 55.299 -2.751 -5.515 1.00 0.00 C
67
+ ATOM 66 CD2 TYR A 8 54.510 -3.698 -3.468 1.00 0.00 C
68
+ ATOM 67 CE1 TYR A 8 56.614 -2.968 -5.117 1.00 0.00 C
69
+ ATOM 68 CE2 TYR A 8 55.820 -3.920 -3.060 1.00 0.00 C
70
+ ATOM 69 OH TYR A 8 58.163 -3.770 -3.490 1.00 0.00 O
71
+ ATOM 70 CZ TYR A 8 56.863 -3.552 -3.889 1.00 0.00 C
72
+ ATOM 71 N GLU A 9 53.108 -6.094 -6.099 1.00 0.00 N
73
+ ATOM 72 CA GLU A 9 53.332 -7.448 -5.599 1.00 0.00 C
74
+ ATOM 73 C GLU A 9 54.583 -7.515 -4.729 1.00 0.00 C
75
+ ATOM 74 CB GLU A 9 53.445 -8.438 -6.761 1.00 0.00 C
76
+ ATOM 75 O GLU A 9 55.663 -7.099 -5.152 1.00 0.00 O
77
+ ATOM 76 CG GLU A 9 53.436 -9.898 -6.330 1.00 0.00 C
78
+ ATOM 77 CD GLU A 9 53.365 -10.869 -7.497 1.00 0.00 C
79
+ ATOM 78 OE1 GLU A 9 53.257 -10.414 -8.658 1.00 0.00 O
80
+ ATOM 79 OE2 GLU A 9 53.417 -12.094 -7.249 1.00 0.00 O
81
+ ATOM 80 N SER A 10 54.434 -7.982 -3.522 1.00 0.00 N
82
+ ATOM 81 CA SER A 10 55.532 -8.083 -2.567 1.00 0.00 C
83
+ ATOM 82 C SER A 10 56.675 -8.924 -3.126 1.00 0.00 C
84
+ ATOM 83 CB SER A 10 55.044 -8.684 -1.249 1.00 0.00 C
85
+ ATOM 84 O SER A 10 56.441 -9.940 -3.784 1.00 0.00 O
86
+ ATOM 85 OG SER A 10 54.852 -10.082 -1.373 1.00 0.00 O
87
+ ATOM 86 N ARG A 11 57.961 -8.452 -2.923 1.00 0.00 N
88
+ ATOM 87 CA ARG A 11 59.164 -9.141 -3.375 1.00 0.00 C
89
+ ATOM 88 C ARG A 11 59.933 -9.730 -2.197 1.00 0.00 C
90
+ ATOM 89 CB ARG A 11 60.065 -8.191 -4.166 1.00 0.00 C
91
+ ATOM 90 O ARG A 11 60.876 -10.501 -2.386 1.00 0.00 O
92
+ ATOM 91 CG ARG A 11 59.432 -7.660 -5.441 1.00 0.00 C
93
+ ATOM 92 CD ARG A 11 60.353 -6.689 -6.168 1.00 0.00 C
94
+ ATOM 93 NE ARG A 11 59.698 -6.089 -7.326 1.00 0.00 N
95
+ ATOM 94 NH1 ARG A 11 61.453 -4.681 -7.849 1.00 0.00 N
96
+ ATOM 95 NH2 ARG A 11 59.551 -4.671 -9.127 1.00 0.00 N
97
+ ATOM 96 CZ ARG A 11 60.235 -5.148 -8.098 1.00 0.00 C
98
+ ATOM 97 N THR A 12 59.617 -9.370 -0.980 1.00 0.00 N
99
+ ATOM 98 CA THR A 12 60.206 -9.877 0.255 1.00 0.00 C
100
+ ATOM 99 C THR A 12 59.126 -10.147 1.299 1.00 0.00 C
101
+ ATOM 100 CB THR A 12 61.241 -8.890 0.825 1.00 0.00 C
102
+ ATOM 101 O THR A 12 57.978 -9.728 1.133 1.00 0.00 O
103
+ ATOM 102 CG2 THR A 12 62.160 -8.361 -0.271 1.00 0.00 C
104
+ ATOM 103 OG1 THR A 12 60.557 -7.787 1.433 1.00 0.00 O
105
+ ATOM 104 N GLU A 13 59.458 -10.874 2.320 1.00 0.00 N
106
+ ATOM 105 CA GLU A 13 58.499 -11.212 3.367 1.00 0.00 C
107
+ ATOM 106 C GLU A 13 58.017 -9.961 4.097 1.00 0.00 C
108
+ ATOM 107 CB GLU A 13 59.115 -12.197 4.363 1.00 0.00 C
109
+ ATOM 108 O GLU A 13 56.959 -9.974 4.730 1.00 0.00 O
110
+ ATOM 109 CG GLU A 13 59.328 -13.593 3.796 1.00 0.00 C
111
+ ATOM 110 CD GLU A 13 59.810 -14.595 4.833 1.00 0.00 C
112
+ ATOM 111 OE1 GLU A 13 60.041 -14.199 5.997 1.00 0.00 O
113
+ ATOM 112 OE2 GLU A 13 59.961 -15.785 4.476 1.00 0.00 O
114
+ ATOM 113 N THR A 14 58.773 -8.887 4.099 1.00 0.00 N
115
+ ATOM 114 CA THR A 14 58.393 -7.729 4.901 1.00 0.00 C
116
+ ATOM 115 C THR A 14 57.585 -6.737 4.069 1.00 0.00 C
117
+ ATOM 116 CB THR A 14 59.631 -7.024 5.486 1.00 0.00 C
118
+ ATOM 117 O THR A 14 57.068 -5.751 4.598 1.00 0.00 O
119
+ ATOM 118 CG2 THR A 14 60.403 -7.952 6.418 1.00 0.00 C
120
+ ATOM 119 OG1 THR A 14 60.491 -6.616 4.415 1.00 0.00 O
121
+ ATOM 120 N ASP A 15 57.429 -6.934 2.690 1.00 0.00 N
122
+ ATOM 121 CA ASP A 15 56.681 -6.021 1.831 1.00 0.00 C
123
+ ATOM 122 C ASP A 15 55.177 -6.243 1.969 1.00 0.00 C
124
+ ATOM 123 CB ASP A 15 57.106 -6.191 0.370 1.00 0.00 C
125
+ ATOM 124 O ASP A 15 54.734 -7.345 2.300 1.00 0.00 O
126
+ ATOM 125 CG ASP A 15 58.536 -5.748 0.112 1.00 0.00 C
127
+ ATOM 126 OD1 ASP A 15 59.161 -5.151 1.015 1.00 0.00 O
128
+ ATOM 127 OD2 ASP A 15 59.039 -5.995 -1.004 1.00 0.00 O
129
+ ATOM 128 N LEU A 16 54.428 -5.325 1.737 1.00 0.00 N
130
+ ATOM 129 CA LEU A 16 52.975 -5.375 1.629 1.00 0.00 C
131
+ ATOM 130 C LEU A 16 52.537 -5.343 0.168 1.00 0.00 C
132
+ ATOM 131 CB LEU A 16 52.340 -4.208 2.389 1.00 0.00 C
133
+ ATOM 132 O LEU A 16 52.917 -4.440 -0.579 1.00 0.00 O
134
+ ATOM 133 CG LEU A 16 50.812 -4.173 2.426 1.00 0.00 C
135
+ ATOM 134 CD1 LEU A 16 50.275 -5.327 3.267 1.00 0.00 C
136
+ ATOM 135 CD2 LEU A 16 50.319 -2.836 2.969 1.00 0.00 C
137
+ ATOM 136 N SER A 17 51.823 -6.343 -0.274 1.00 0.00 N
138
+ ATOM 137 CA SER A 17 51.171 -6.314 -1.580 1.00 0.00 C
139
+ ATOM 138 C SER A 17 49.888 -5.493 -1.539 1.00 0.00 C
140
+ ATOM 139 CB SER A 17 50.863 -7.734 -2.058 1.00 0.00 C
141
+ ATOM 140 O SER A 17 49.173 -5.498 -0.535 1.00 0.00 O
142
+ ATOM 141 OG SER A 17 52.059 -8.459 -2.286 1.00 0.00 O
143
+ ATOM 142 N PHE A 18 49.554 -4.811 -2.500 1.00 0.00 N
144
+ ATOM 143 CA PHE A 18 48.302 -4.068 -2.582 1.00 0.00 C
145
+ ATOM 144 C PHE A 18 47.899 -3.844 -4.035 1.00 0.00 C
146
+ ATOM 145 CB PHE A 18 48.427 -2.723 -1.859 1.00 0.00 C
147
+ ATOM 146 O PHE A 18 48.734 -3.937 -4.937 1.00 0.00 O
148
+ ATOM 147 CG PHE A 18 49.614 -1.907 -2.295 1.00 0.00 C
149
+ ATOM 148 CD1 PHE A 18 50.802 -1.945 -1.576 1.00 0.00 C
150
+ ATOM 149 CD2 PHE A 18 49.540 -1.101 -3.424 1.00 0.00 C
151
+ ATOM 150 CE1 PHE A 18 51.903 -1.190 -1.977 1.00 0.00 C
152
+ ATOM 151 CE2 PHE A 18 50.636 -0.345 -3.831 1.00 0.00 C
153
+ ATOM 152 CZ PHE A 18 51.816 -0.390 -3.105 1.00 0.00 C
154
+ ATOM 153 N LYS A 19 46.596 -3.642 -4.259 1.00 0.00 N
155
+ ATOM 154 CA LYS A 19 46.000 -3.394 -5.569 1.00 0.00 C
156
+ ATOM 155 C LYS A 19 45.727 -1.908 -5.775 1.00 0.00 C
157
+ ATOM 156 CB LYS A 19 44.706 -4.193 -5.729 1.00 0.00 C
158
+ ATOM 157 O LYS A 19 45.506 -1.172 -4.811 1.00 0.00 O
159
+ ATOM 158 CG LYS A 19 44.901 -5.702 -5.691 1.00 0.00 C
160
+ ATOM 159 CD LYS A 19 45.645 -6.200 -6.923 1.00 0.00 C
161
+ ATOM 160 CE LYS A 19 45.628 -7.720 -7.011 1.00 0.00 C
162
+ ATOM 161 NZ LYS A 19 46.424 -8.217 -8.173 1.00 0.00 N
163
+ ATOM 162 N LYS A 20 45.742 -1.404 -7.039 1.00 0.00 N
164
+ ATOM 163 CA LYS A 20 45.378 -0.031 -7.378 1.00 0.00 C
165
+ ATOM 164 C LYS A 20 44.048 0.358 -6.738 1.00 0.00 C
166
+ ATOM 165 CB LYS A 20 45.302 0.145 -8.895 1.00 0.00 C
167
+ ATOM 166 O LYS A 20 43.068 -0.385 -6.832 1.00 0.00 O
168
+ ATOM 167 CG LYS A 20 44.959 1.561 -9.337 1.00 0.00 C
169
+ ATOM 168 CD LYS A 20 44.847 1.662 -10.852 1.00 0.00 C
170
+ ATOM 169 CE LYS A 20 44.446 3.063 -11.293 1.00 0.00 C
171
+ ATOM 170 NZ LYS A 20 44.347 3.169 -12.779 1.00 0.00 N
172
+ ATOM 171 N GLY A 21 43.944 1.485 -6.057 1.00 0.00 N
173
+ ATOM 172 CA GLY A 21 42.721 1.999 -5.460 1.00 0.00 C
174
+ ATOM 173 C GLY A 21 42.597 1.676 -3.983 1.00 0.00 C
175
+ ATOM 174 O GLY A 21 41.738 2.227 -3.291 1.00 0.00 O
176
+ ATOM 175 N GLU A 22 43.298 0.675 -3.574 1.00 0.00 N
177
+ ATOM 176 CA GLU A 22 43.230 0.333 -2.156 1.00 0.00 C
178
+ ATOM 177 C GLU A 22 43.669 1.506 -1.284 1.00 0.00 C
179
+ ATOM 178 CB GLU A 22 44.090 -0.897 -1.856 1.00 0.00 C
180
+ ATOM 179 O GLU A 22 44.553 2.273 -1.667 1.00 0.00 O
181
+ ATOM 180 CG GLU A 22 43.487 -2.205 -2.350 1.00 0.00 C
182
+ ATOM 181 CD GLU A 22 44.108 -3.433 -1.705 1.00 0.00 C
183
+ ATOM 182 OE1 GLU A 22 44.767 -3.296 -0.649 1.00 0.00 O
184
+ ATOM 183 OE2 GLU A 22 43.935 -4.541 -2.260 1.00 0.00 O
185
+ ATOM 184 N ARG A 23 43.104 1.797 -0.085 1.00 0.00 N
186
+ ATOM 185 CA ARG A 23 43.451 2.842 0.872 1.00 0.00 C
187
+ ATOM 186 C ARG A 23 44.455 2.331 1.901 1.00 0.00 C
188
+ ATOM 187 CB ARG A 23 42.198 3.364 1.577 1.00 0.00 C
189
+ ATOM 188 O ARG A 23 44.286 1.242 2.452 1.00 0.00 O
190
+ ATOM 189 CG ARG A 23 41.210 4.052 0.649 1.00 0.00 C
191
+ ATOM 190 CD ARG A 23 39.975 4.536 1.397 1.00 0.00 C
192
+ ATOM 191 NE ARG A 23 40.291 5.639 2.300 1.00 0.00 N
193
+ ATOM 192 NH1 ARG A 23 38.169 5.777 3.206 1.00 0.00 N
194
+ ATOM 193 NH2 ARG A 23 39.819 7.201 3.916 1.00 0.00 N
195
+ ATOM 194 CZ ARG A 23 39.425 6.203 3.139 1.00 0.00 C
196
+ ATOM 195 N LEU A 24 45.488 3.069 2.201 1.00 0.00 N
197
+ ATOM 196 CA LEU A 24 46.611 2.688 3.049 1.00 0.00 C
198
+ ATOM 197 C LEU A 24 46.858 3.737 4.128 1.00 0.00 C
199
+ ATOM 198 CB LEU A 24 47.876 2.497 2.209 1.00 0.00 C
200
+ ATOM 199 O LEU A 24 46.764 4.939 3.865 1.00 0.00 O
201
+ ATOM 200 CG LEU A 24 47.791 1.468 1.080 1.00 0.00 C
202
+ ATOM 201 CD1 LEU A 24 48.957 1.644 0.114 1.00 0.00 C
203
+ ATOM 202 CD2 LEU A 24 47.768 0.053 1.645 1.00 0.00 C
204
+ ATOM 203 N GLN A 25 46.999 3.340 5.366 1.00 0.00 N
205
+ ATOM 204 CA GLN A 25 47.503 4.201 6.431 1.00 0.00 C
206
+ ATOM 205 C GLN A 25 49.012 4.042 6.598 1.00 0.00 C
207
+ ATOM 206 CB GLN A 25 46.794 3.893 7.752 1.00 0.00 C
208
+ ATOM 207 O GLN A 25 49.507 2.932 6.801 1.00 0.00 O
209
+ ATOM 208 CG GLN A 25 47.183 4.828 8.889 1.00 0.00 C
210
+ ATOM 209 CD GLN A 25 46.422 4.540 10.171 1.00 0.00 C
211
+ ATOM 210 NE2 GLN A 25 46.585 5.407 11.164 1.00 0.00 N
212
+ ATOM 211 OE1 GLN A 25 45.694 3.547 10.266 1.00 0.00 O
213
+ ATOM 212 N ILE A 26 49.753 5.192 6.471 1.00 0.00 N
214
+ ATOM 213 CA ILE A 26 51.203 5.220 6.628 1.00 0.00 C
215
+ ATOM 214 C ILE A 26 51.560 5.269 8.111 1.00 0.00 C
216
+ ATOM 215 CB ILE A 26 51.828 6.424 5.886 1.00 0.00 C
217
+ ATOM 216 O ILE A 26 51.103 6.153 8.839 1.00 0.00 O
218
+ ATOM 217 CG1 ILE A 26 51.393 6.429 4.416 1.00 0.00 C
219
+ ATOM 218 CG2 ILE A 26 53.354 6.397 6.006 1.00 0.00 C
220
+ ATOM 219 CD1 ILE A 26 51.778 5.170 3.652 1.00 0.00 C
221
+ ATOM 220 N VAL A 27 52.148 4.248 8.649 1.00 0.00 N
222
+ ATOM 221 CA VAL A 27 52.526 4.103 10.050 1.00 0.00 C
223
+ ATOM 222 C VAL A 27 53.876 4.775 10.293 1.00 0.00 C
224
+ ATOM 223 CB VAL A 27 52.588 2.617 10.471 1.00 0.00 C
225
+ ATOM 224 O VAL A 27 54.087 5.400 11.335 1.00 0.00 O
226
+ ATOM 225 CG1 VAL A 27 53.048 2.485 11.921 1.00 0.00 C
227
+ ATOM 226 CG2 VAL A 27 51.228 1.951 10.275 1.00 0.00 C
228
+ ATOM 227 N ASN A 28 54.932 4.659 9.431 1.00 0.00 N
229
+ ATOM 228 CA ASN A 28 56.278 5.208 9.548 1.00 0.00 C
230
+ ATOM 229 C ASN A 28 56.864 5.550 8.180 1.00 0.00 C
231
+ ATOM 230 CB ASN A 28 57.195 4.232 10.289 1.00 0.00 C
232
+ ATOM 231 O ASN A 28 56.926 4.695 7.296 1.00 0.00 O
233
+ ATOM 232 CG ASN A 28 58.546 4.835 10.618 1.00 0.00 C
234
+ ATOM 233 ND2 ASN A 28 59.394 4.061 11.284 1.00 0.00 N
235
+ ATOM 234 OD1 ASN A 28 58.824 5.988 10.279 1.00 0.00 O
236
+ ATOM 235 N ASN A 29 57.158 6.895 7.940 1.00 0.00 N
237
+ ATOM 236 CA ASN A 29 57.796 7.403 6.730 1.00 0.00 C
238
+ ATOM 237 C ASN A 29 59.153 8.033 7.034 1.00 0.00 C
239
+ ATOM 238 CB ASN A 29 56.887 8.413 6.027 1.00 0.00 C
240
+ ATOM 239 O ASN A 29 59.625 8.890 6.285 1.00 0.00 O
241
+ ATOM 240 CG ASN A 29 56.614 9.641 6.874 1.00 0.00 C
242
+ ATOM 241 ND2 ASN A 29 55.814 10.560 6.346 1.00 0.00 N
243
+ ATOM 242 OD1 ASN A 29 57.117 9.763 7.993 1.00 0.00 O
244
+ ATOM 243 N THR A 30 59.798 7.875 8.320 1.00 0.00 N
245
+ ATOM 244 CA THR A 30 60.862 8.749 8.802 1.00 0.00 C
246
+ ATOM 245 C THR A 30 62.162 8.485 8.047 1.00 0.00 C
247
+ ATOM 246 CB THR A 30 61.097 8.563 10.313 1.00 0.00 C
248
+ ATOM 247 O THR A 30 62.977 9.393 7.866 1.00 0.00 O
249
+ ATOM 248 CG2 THR A 30 60.012 9.261 11.127 1.00 0.00 C
250
+ ATOM 249 OG1 THR A 30 61.087 7.165 10.623 1.00 0.00 O
251
+ ATOM 250 N GLU A 31 62.323 7.470 7.171 1.00 0.00 N
252
+ ATOM 251 CA GLU A 31 63.589 7.281 6.467 1.00 0.00 C
253
+ ATOM 252 C GLU A 31 63.434 6.304 5.305 1.00 0.00 C
254
+ ATOM 253 CB GLU A 31 64.671 6.785 7.429 1.00 0.00 C
255
+ ATOM 254 O GLU A 31 62.818 5.247 5.454 1.00 0.00 O
256
+ ATOM 255 CG GLU A 31 65.248 7.876 8.320 1.00 0.00 C
257
+ ATOM 256 CD GLU A 31 66.457 7.418 9.122 1.00 0.00 C
258
+ ATOM 257 OE1 GLU A 31 66.820 6.223 9.044 1.00 0.00 O
259
+ ATOM 258 OE2 GLU A 31 67.045 8.263 9.833 1.00 0.00 O
260
+ ATOM 259 N GLY A 32 63.669 6.888 4.083 1.00 0.00 N
261
+ ATOM 260 CA GLY A 32 63.910 6.167 2.843 1.00 0.00 C
262
+ ATOM 261 C GLY A 32 62.681 6.074 1.958 1.00 0.00 C
263
+ ATOM 262 O GLY A 32 61.746 6.865 2.101 1.00 0.00 O
264
+ ATOM 263 N ASP A 33 62.807 5.401 0.771 1.00 0.00 N
265
+ ATOM 264 CA ASP A 33 61.807 5.288 -0.286 1.00 0.00 C
266
+ ATOM 265 C ASP A 33 60.750 4.244 0.067 1.00 0.00 C
267
+ ATOM 266 CB ASP A 33 62.473 4.932 -1.618 1.00 0.00 C
268
+ ATOM 267 O ASP A 33 59.777 4.065 -0.669 1.00 0.00 O
269
+ ATOM 268 CG ASP A 33 63.326 6.058 -2.174 1.00 0.00 C
270
+ ATOM 269 OD1 ASP A 33 63.053 7.239 -1.868 1.00 0.00 O
271
+ ATOM 270 OD2 ASP A 33 64.280 5.763 -2.926 1.00 0.00 O
272
+ ATOM 271 N TRP A 34 60.925 3.566 1.204 1.00 0.00 N
273
+ ATOM 272 CA TRP A 34 59.985 2.526 1.610 1.00 0.00 C
274
+ ATOM 273 C TRP A 34 59.300 2.894 2.922 1.00 0.00 C
275
+ ATOM 274 CB TRP A 34 60.702 1.180 1.753 1.00 0.00 C
276
+ ATOM 275 O TRP A 34 59.966 3.191 3.916 1.00 0.00 O
277
+ ATOM 276 CG TRP A 34 61.268 0.652 0.469 1.00 0.00 C
278
+ ATOM 277 CD1 TRP A 34 62.449 1.011 -0.119 1.00 0.00 C
279
+ ATOM 278 CD2 TRP A 34 60.674 -0.328 -0.387 1.00 0.00 C
280
+ ATOM 279 CE2 TRP A 34 61.551 -0.516 -1.478 1.00 0.00 C
281
+ ATOM 280 CE3 TRP A 34 59.485 -1.067 -0.337 1.00 0.00 C
282
+ ATOM 281 NE1 TRP A 34 62.625 0.311 -1.291 1.00 0.00 N
283
+ ATOM 282 CH2 TRP A 34 60.105 -2.124 -2.439 1.00 0.00 C
284
+ ATOM 283 CZ2 TRP A 34 61.275 -1.414 -2.512 1.00 0.00 C
285
+ ATOM 284 CZ3 TRP A 34 59.212 -1.960 -1.367 1.00 0.00 C
286
+ ATOM 285 N TRP A 35 58.135 2.886 2.889 1.00 0.00 N
287
+ ATOM 286 CA TRP A 35 57.330 3.315 4.029 1.00 0.00 C
288
+ ATOM 287 C TRP A 35 56.591 2.135 4.649 1.00 0.00 C
289
+ ATOM 288 CB TRP A 35 56.330 4.394 3.604 1.00 0.00 C
290
+ ATOM 289 O TRP A 35 56.193 1.203 3.943 1.00 0.00 O
291
+ ATOM 290 CG TRP A 35 56.961 5.712 3.265 1.00 0.00 C
292
+ ATOM 291 CD1 TRP A 35 58.285 6.040 3.365 1.00 0.00 C
293
+ ATOM 292 CD2 TRP A 35 56.294 6.878 2.777 1.00 0.00 C
294
+ ATOM 293 CE2 TRP A 35 57.276 7.878 2.601 1.00 0.00 C
295
+ ATOM 294 CE3 TRP A 35 54.959 7.176 2.469 1.00 0.00 C
296
+ ATOM 295 NE1 TRP A 35 58.480 7.342 2.966 1.00 0.00 N
297
+ ATOM 296 CH2 TRP A 35 55.651 9.421 1.837 1.00 0.00 C
298
+ ATOM 297 CZ2 TRP A 35 56.963 9.156 2.129 1.00 0.00 C
299
+ ATOM 298 CZ3 TRP A 35 54.651 8.448 2.002 1.00 0.00 C
300
+ ATOM 299 N LEU A 36 56.519 2.110 5.934 1.00 0.00 N
301
+ ATOM 300 CA LEU A 36 55.658 1.140 6.602 1.00 0.00 C
302
+ ATOM 301 C LEU A 36 54.197 1.572 6.535 1.00 0.00 C
303
+ ATOM 302 CB LEU A 36 56.083 0.961 8.061 1.00 0.00 C
304
+ ATOM 303 O LEU A 36 53.859 2.694 6.916 1.00 0.00 O
305
+ ATOM 304 CG LEU A 36 55.395 -0.165 8.835 1.00 0.00 C
306
+ ATOM 305 CD1 LEU A 36 55.731 -1.516 8.215 1.00 0.00 C
307
+ ATOM 306 CD2 LEU A 36 55.801 -0.130 10.305 1.00 0.00 C
308
+ ATOM 307 N ALA A 37 53.370 0.636 6.091 1.00 0.00 N
309
+ ATOM 308 CA ALA A 37 51.972 0.978 5.842 1.00 0.00 C
310
+ ATOM 309 C ALA A 37 51.041 -0.114 6.358 1.00 0.00 C
311
+ ATOM 310 CB ALA A 37 51.739 1.212 4.352 1.00 0.00 C
312
+ ATOM 311 O ALA A 37 51.452 -1.267 6.517 1.00 0.00 O
313
+ ATOM 312 N HIS A 38 49.841 0.248 6.686 1.00 0.00 N
314
+ ATOM 313 CA HIS A 38 48.733 -0.630 7.043 1.00 0.00 C
315
+ ATOM 314 C HIS A 38 47.581 -0.496 6.051 1.00 0.00 C
316
+ ATOM 315 CB HIS A 38 48.244 -0.327 8.460 1.00 0.00 C
317
+ ATOM 316 O HIS A 38 47.053 0.600 5.853 1.00 0.00 O
318
+ ATOM 317 CG HIS A 38 47.149 -1.235 8.925 1.00 0.00 C
319
+ ATOM 318 CD2 HIS A 38 45.812 -1.046 9.006 1.00 0.00 C
320
+ ATOM 319 ND1 HIS A 38 47.388 -2.514 9.379 1.00 0.00 N
321
+ ATOM 320 CE1 HIS A 38 46.240 -3.074 9.721 1.00 0.00 C
322
+ ATOM 321 NE2 HIS A 38 45.268 -2.204 9.504 1.00 0.00 N
323
+ ATOM 322 N SER A 39 47.180 -1.670 5.322 1.00 0.00 N
324
+ ATOM 323 CA SER A 39 46.056 -1.680 4.392 1.00 0.00 C
325
+ ATOM 324 C SER A 39 44.724 -1.675 5.134 1.00 0.00 C
326
+ ATOM 325 CB SER A 39 46.131 -2.899 3.471 1.00 0.00 C
327
+ ATOM 326 O SER A 39 44.455 -2.565 5.944 1.00 0.00 O
328
+ ATOM 327 OG SER A 39 44.926 -3.054 2.743 1.00 0.00 O
329
+ ATOM 328 N LEU A 40 43.959 -0.721 4.879 1.00 0.00 N
330
+ ATOM 329 CA LEU A 40 42.615 -0.685 5.443 1.00 0.00 C
331
+ ATOM 330 C LEU A 40 41.706 -1.694 4.748 1.00 0.00 C
332
+ ATOM 331 CB LEU A 40 42.021 0.720 5.327 1.00 0.00 C
333
+ ATOM 332 O LEU A 40 40.600 -1.965 5.218 1.00 0.00 O
334
+ ATOM 333 CG LEU A 40 42.792 1.843 6.022 1.00 0.00 C
335
+ ATOM 334 CD1 LEU A 40 42.166 3.196 5.700 1.00 0.00 C
336
+ ATOM 335 CD2 LEU A 40 42.831 1.612 7.529 1.00 0.00 C
337
+ ATOM 336 N THR A 41 42.068 -2.261 3.567 1.00 0.00 N
338
+ ATOM 337 CA THR A 41 41.294 -3.226 2.795 1.00 0.00 C
339
+ ATOM 338 C THR A 41 41.616 -4.652 3.233 1.00 0.00 C
340
+ ATOM 339 CB THR A 41 41.562 -3.077 1.286 1.00 0.00 C
341
+ ATOM 340 O THR A 41 40.712 -5.437 3.525 1.00 0.00 O
342
+ ATOM 341 CG2 THR A 41 40.686 -4.027 0.476 1.00 0.00 C
343
+ ATOM 342 OG1 THR A 41 41.280 -1.729 0.888 1.00 0.00 O
344
+ ATOM 343 N THR A 42 42.897 -4.980 3.340 1.00 0.00 N
345
+ ATOM 344 CA THR A 42 43.274 -6.365 3.600 1.00 0.00 C
346
+ ATOM 345 C THR A 42 43.645 -6.557 5.068 1.00 0.00 C
347
+ ATOM 346 CB THR A 42 44.452 -6.801 2.709 1.00 0.00 C
348
+ ATOM 347 O THR A 42 43.708 -7.689 5.554 1.00 0.00 O
349
+ ATOM 348 CG2 THR A 42 44.144 -6.560 1.235 1.00 0.00 C
350
+ ATOM 349 OG1 THR A 42 45.619 -6.053 3.070 1.00 0.00 O
351
+ ATOM 350 N GLY A 43 43.948 -5.400 5.830 1.00 0.00 N
352
+ ATOM 351 CA GLY A 43 44.351 -5.498 7.224 1.00 0.00 C
353
+ ATOM 352 C GLY A 43 45.817 -5.845 7.399 1.00 0.00 C
354
+ ATOM 353 O GLY A 43 46.279 -6.066 8.521 1.00 0.00 O
355
+ ATOM 354 N GLN A 44 46.556 -6.022 6.407 1.00 0.00 N
356
+ ATOM 355 CA GLN A 44 47.958 -6.419 6.486 1.00 0.00 C
357
+ ATOM 356 C GLN A 44 48.868 -5.199 6.606 1.00 0.00 C
358
+ ATOM 357 CB GLN A 44 48.351 -7.249 5.264 1.00 0.00 C
359
+ ATOM 358 O GLN A 44 48.556 -4.131 6.078 1.00 0.00 O
360
+ ATOM 359 CG GLN A 44 47.636 -8.589 5.173 1.00 0.00 C
361
+ ATOM 360 CD GLN A 44 48.078 -9.412 3.978 1.00 0.00 C
362
+ ATOM 361 NE2 GLN A 44 47.931 -10.730 4.078 1.00 0.00 N
363
+ ATOM 362 OE1 GLN A 44 48.547 -8.869 2.973 1.00 0.00 O
364
+ ATOM 363 N THR A 45 49.967 -5.346 7.262 1.00 0.00 N
365
+ ATOM 364 CA THR A 45 50.990 -4.321 7.439 1.00 0.00 C
366
+ ATOM 365 C THR A 45 52.297 -4.740 6.771 1.00 0.00 C
367
+ ATOM 366 CB THR A 45 51.242 -4.035 8.931 1.00 0.00 C
368
+ ATOM 367 O THR A 45 52.666 -5.916 6.800 1.00 0.00 O
369
+ ATOM 368 CG2 THR A 45 52.331 -2.983 9.113 1.00 0.00 C
370
+ ATOM 369 OG1 THR A 45 50.030 -3.561 9.531 1.00 0.00 O
371
+ ATOM 370 N GLY A 46 52.967 -3.868 6.178 1.00 0.00 N
372
+ ATOM 371 CA GLY A 46 54.280 -4.087 5.595 1.00 0.00 C
373
+ ATOM 372 C GLY A 46 54.833 -2.861 4.892 1.00 0.00 C
374
+ ATOM 373 O GLY A 46 54.198 -1.805 4.882 1.00 0.00 O
375
+ ATOM 374 N TYR A 47 55.937 -2.909 4.245 1.00 0.00 N
376
+ ATOM 375 CA TYR A 47 56.603 -1.806 3.562 1.00 0.00 C
377
+ ATOM 376 C TYR A 47 56.065 -1.635 2.147 1.00 0.00 C
378
+ ATOM 377 CB TYR A 47 58.116 -2.034 3.520 1.00 0.00 C
379
+ ATOM 378 O TYR A 47 55.775 -2.620 1.463 1.00 0.00 O
380
+ ATOM 379 CG TYR A 47 58.799 -1.820 4.850 1.00 0.00 C
381
+ ATOM 380 CD1 TYR A 47 59.135 -0.539 5.283 1.00 0.00 C
382
+ ATOM 381 CD2 TYR A 47 59.113 -2.897 5.673 1.00 0.00 C
383
+ ATOM 382 CE1 TYR A 47 59.765 -0.336 6.507 1.00 0.00 C
384
+ ATOM 383 CE2 TYR A 47 59.745 -2.706 6.898 1.00 0.00 C
385
+ ATOM 384 OH TYR A 47 60.691 -1.229 8.517 1.00 0.00 O
386
+ ATOM 385 CZ TYR A 47 60.066 -1.424 7.305 1.00 0.00 C
387
+ ATOM 386 N ILE A 48 56.062 -0.489 1.706 1.00 0.00 N
388
+ ATOM 387 CA ILE A 48 55.604 -0.138 0.366 1.00 0.00 C
389
+ ATOM 388 C ILE A 48 56.536 0.906 -0.242 1.00 0.00 C
390
+ ATOM 389 CB ILE A 48 54.150 0.388 0.387 1.00 0.00 C
391
+ ATOM 390 O ILE A 48 57.149 1.697 0.480 1.00 0.00 O
392
+ ATOM 391 CG1 ILE A 48 54.059 1.672 1.220 1.00 0.00 C
393
+ ATOM 392 CG2 ILE A 48 53.196 -0.682 0.922 1.00 0.00 C
394
+ ATOM 393 CD1 ILE A 48 52.742 2.419 1.063 1.00 0.00 C
395
+ ATOM 394 N PRO A 49 56.702 0.836 -1.540 1.00 0.00 N
396
+ ATOM 395 CA PRO A 49 57.399 1.963 -2.164 1.00 0.00 C
397
+ ATOM 396 C PRO A 49 56.616 3.270 -2.060 1.00 0.00 C
398
+ ATOM 397 CB PRO A 49 57.540 1.527 -3.624 1.00 0.00 C
399
+ ATOM 398 O PRO A 49 55.445 3.325 -2.444 1.00 0.00 O
400
+ ATOM 399 CG PRO A 49 56.591 0.382 -3.775 1.00 0.00 C
401
+ ATOM 400 CD PRO A 49 56.089 -0.004 -2.413 1.00 0.00 C
402
+ ATOM 401 N SER A 50 57.169 4.312 -1.651 1.00 0.00 N
403
+ ATOM 402 CA SER A 50 56.478 5.555 -1.323 1.00 0.00 C
404
+ ATOM 403 C SER A 50 55.894 6.209 -2.570 1.00 0.00 C
405
+ ATOM 404 CB SER A 50 57.429 6.529 -0.624 1.00 0.00 C
406
+ ATOM 405 O SER A 50 54.918 6.956 -2.486 1.00 0.00 O
407
+ ATOM 406 OG SER A 50 58.514 6.867 -1.471 1.00 0.00 O
408
+ ATOM 407 N ASN A 51 56.528 5.949 -3.780 1.00 0.00 N
409
+ ATOM 408 CA ASN A 51 56.059 6.584 -5.006 1.00 0.00 C
410
+ ATOM 409 C ASN A 51 54.878 5.831 -5.612 1.00 0.00 C
411
+ ATOM 410 CB ASN A 51 57.197 6.694 -6.023 1.00 0.00 C
412
+ ATOM 411 O ASN A 51 54.414 6.169 -6.703 1.00 0.00 O
413
+ ATOM 412 CG ASN A 51 57.760 5.343 -6.419 1.00 0.00 C
414
+ ATOM 413 ND2 ASN A 51 58.485 5.305 -7.531 1.00 0.00 N
415
+ ATOM 414 OD1 ASN A 51 57.544 4.342 -5.731 1.00 0.00 O
416
+ ATOM 415 N TYR A 52 54.334 4.811 -5.017 1.00 0.00 N
417
+ ATOM 416 CA TYR A 52 53.187 4.058 -5.513 1.00 0.00 C
418
+ ATOM 417 C TYR A 52 51.894 4.548 -4.872 1.00 0.00 C
419
+ ATOM 418 CB TYR A 52 53.369 2.562 -5.243 1.00 0.00 C
420
+ ATOM 419 O TYR A 52 50.821 3.992 -5.120 1.00 0.00 O
421
+ ATOM 420 CG TYR A 52 54.161 1.845 -6.310 1.00 0.00 C
422
+ ATOM 421 CD1 TYR A 52 54.910 2.555 -7.244 1.00 0.00 C
423
+ ATOM 422 CD2 TYR A 52 54.159 0.456 -6.387 1.00 0.00 C
424
+ ATOM 423 CE1 TYR A 52 55.641 1.899 -8.230 1.00 0.00 C
425
+ ATOM 424 CE2 TYR A 52 54.885 -0.211 -7.369 1.00 0.00 C
426
+ ATOM 425 OH TYR A 52 56.342 -0.138 -9.257 1.00 0.00 O
427
+ ATOM 426 CZ TYR A 52 55.622 0.518 -8.284 1.00 0.00 C
428
+ ATOM 427 N VAL A 53 52.023 5.617 -3.950 1.00 0.00 N
429
+ ATOM 428 CA VAL A 53 50.821 6.045 -3.242 1.00 0.00 C
430
+ ATOM 429 C VAL A 53 50.692 7.565 -3.313 1.00 0.00 C
431
+ ATOM 430 CB VAL A 53 50.835 5.579 -1.768 1.00 0.00 C
432
+ ATOM 431 O VAL A 53 51.681 8.269 -3.533 1.00 0.00 O
433
+ ATOM 432 CG1 VAL A 53 50.865 4.055 -1.683 1.00 0.00 C
434
+ ATOM 433 CG2 VAL A 53 52.028 6.183 -1.031 1.00 0.00 C
435
+ ATOM 434 N ALA A 54 49.525 8.033 -3.221 1.00 0.00 N
436
+ ATOM 435 CA ALA A 54 49.197 9.456 -3.174 1.00 0.00 C
437
+ ATOM 436 C ALA A 54 48.211 9.755 -2.049 1.00 0.00 C
438
+ ATOM 437 CB ALA A 54 48.626 9.914 -4.513 1.00 0.00 C
439
+ ATOM 438 O ALA A 54 47.436 8.883 -1.647 1.00 0.00 O
440
+ ATOM 439 N PRO A 55 48.282 10.989 -1.356 1.00 0.00 N
441
+ ATOM 440 CA PRO A 55 47.276 11.362 -0.359 1.00 0.00 C
442
+ ATOM 441 C PRO A 55 45.859 11.372 -0.928 1.00 0.00 C
443
+ ATOM 442 CB PRO A 55 47.704 12.768 0.066 1.00 0.00 C
444
+ ATOM 443 O PRO A 55 45.661 11.711 -2.098 1.00 0.00 O
445
+ ATOM 444 CG PRO A 55 49.110 12.903 -0.422 1.00 0.00 C
446
+ ATOM 445 CD PRO A 55 49.296 11.991 -1.601 1.00 0.00 C
447
+ ATOM 446 N SER A 56 44.945 10.913 -0.249 1.00 0.00 N
448
+ ATOM 447 CA SER A 56 43.545 10.989 -0.655 1.00 0.00 C
449
+ ATOM 448 C SER A 56 42.848 12.183 -0.012 1.00 0.00 C
450
+ ATOM 449 CB SER A 56 42.810 9.700 -0.288 1.00 0.00 C
451
+ ATOM 450 O SER A 56 43.168 12.563 1.116 1.00 0.00 O
452
+ ATOM 451 OG SER A 56 42.586 9.629 1.110 1.00 0.00 O
453
+ ATOM 452 OXT SER A 56 42.190 12.261 -1.025 1.00 0.00 O
454
+ TER 453 SER A 56
455
+ END
1qwf/1qwf_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 45.827 7.406 5.922 1.00 0.00 N
3
+ ATOM 2 CA THR A 1 44.950 7.106 4.755 1.00 0.00 C
4
+ ATOM 3 C THR A 1 45.700 7.419 3.459 1.00 0.00 C
5
+ ATOM 4 O THR A 1 45.648 8.522 2.952 1.00 0.00 O
6
+ ATOM 5 CB THR A 1 43.685 7.965 4.832 1.00 0.00 C
7
+ ATOM 6 OG1 THR A 1 43.223 8.005 6.175 1.00 0.00 O
8
+ ATOM 7 CG2 THR A 1 42.602 7.365 3.934 1.00 0.00 C
9
+ ATOM 8 HA THR A 1 44.705 6.168 4.768 1.00 0.00 H
10
+ ATOM 9 HB THR A 1 43.886 8.865 4.532 1.00 0.00 H
11
+ ATOM 10 HG1 THR A 1 43.844 7.775 6.692 1.00 0.00 H
12
+ ATOM 11 HG21 THR A 1 41.801 7.910 3.984 1.00 0.00 H
13
+ ATOM 12 HG22 THR A 1 42.919 7.340 3.018 1.00 0.00 H
14
+ ATOM 13 HG23 THR A 1 42.398 6.464 4.230 1.00 0.00 H
15
+ ATOM 14 N PHE A 2 46.399 6.458 2.919 1.00 0.00 N
16
+ ATOM 15 CA PHE A 2 47.151 6.704 1.656 1.00 0.00 C
17
+ ATOM 16 C PHE A 2 46.505 5.912 0.516 1.00 0.00 C
18
+ ATOM 17 O PHE A 2 45.778 4.964 0.740 1.00 0.00 O
19
+ ATOM 18 CB PHE A 2 48.604 6.256 1.832 1.00 0.00 C
20
+ ATOM 19 CG PHE A 2 49.423 7.406 2.370 1.00 0.00 C
21
+ ATOM 20 CD1 PHE A 2 48.979 8.119 3.489 1.00 0.00 C
22
+ ATOM 21 CD2 PHE A 2 50.625 7.761 1.746 1.00 0.00 C
23
+ ATOM 22 CE1 PHE A 2 49.737 9.187 3.985 1.00 0.00 C
24
+ ATOM 23 CE2 PHE A 2 51.382 8.829 2.240 1.00 0.00 C
25
+ ATOM 24 CZ PHE A 2 50.938 9.542 3.360 1.00 0.00 C
26
+ ATOM 25 H PHE A 2 46.469 5.662 3.238 1.00 0.00 H
27
+ ATOM 26 HA PHE A 2 47.129 7.650 1.445 1.00 0.00 H
28
+ ATOM 27 HB2 PHE A 2 48.649 5.502 2.440 1.00 0.00 H
29
+ ATOM 28 HB3 PHE A 2 48.966 5.958 0.983 1.00 0.00 H
30
+ ATOM 29 HD1 PHE A 2 48.180 7.884 3.903 1.00 0.00 H
31
+ ATOM 30 HD2 PHE A 2 50.920 7.287 1.003 1.00 0.00 H
32
+ ATOM 31 HE1 PHE A 2 49.442 9.660 4.729 1.00 0.00 H
33
+ ATOM 32 HE2 PHE A 2 52.180 9.065 1.824 1.00 0.00 H
34
+ ATOM 33 HZ PHE A 2 51.441 10.252 3.689 1.00 0.00 H
35
+ ATOM 34 N VAL A 3 46.767 6.291 -0.705 1.00 0.00 N
36
+ ATOM 35 CA VAL A 3 46.170 5.560 -1.859 1.00 0.00 C
37
+ ATOM 36 C VAL A 3 47.291 5.039 -2.759 1.00 0.00 C
38
+ ATOM 37 O VAL A 3 48.121 5.790 -3.229 1.00 0.00 O
39
+ ATOM 38 CB VAL A 3 45.272 6.507 -2.657 1.00 0.00 C
40
+ ATOM 39 CG1 VAL A 3 44.391 5.695 -3.608 1.00 0.00 C
41
+ ATOM 40 CG2 VAL A 3 44.386 7.299 -1.693 1.00 0.00 C
42
+ ATOM 41 H VAL A 3 47.275 6.953 -0.915 1.00 0.00 H
43
+ ATOM 42 HA VAL A 3 45.641 4.815 -1.533 1.00 0.00 H
44
+ ATOM 43 HB VAL A 3 45.822 7.119 -3.170 1.00 0.00 H
45
+ ATOM 44 HG11 VAL A 3 43.822 6.295 -4.114 1.00 0.00 H
46
+ ATOM 45 HG12 VAL A 3 44.952 5.191 -4.218 1.00 0.00 H
47
+ ATOM 46 HG13 VAL A 3 43.840 5.083 -3.096 1.00 0.00 H
48
+ ATOM 47 HG21 VAL A 3 43.816 7.900 -2.197 1.00 0.00 H
49
+ ATOM 48 HG22 VAL A 3 43.836 6.686 -1.181 1.00 0.00 H
50
+ ATOM 49 HG23 VAL A 3 44.944 7.814 -1.089 1.00 0.00 H
51
+ ATOM 50 N ALA A 4 47.328 3.758 -2.998 1.00 0.00 N
52
+ ATOM 51 CA ALA A 4 48.405 3.194 -3.859 1.00 0.00 C
53
+ ATOM 52 C ALA A 4 48.134 3.528 -5.329 1.00 0.00 C
54
+ ATOM 53 O ALA A 4 47.336 2.884 -5.980 1.00 0.00 O
55
+ ATOM 54 CB ALA A 4 48.450 1.675 -3.685 1.00 0.00 C
56
+ ATOM 55 H ALA A 4 46.765 3.184 -2.692 1.00 0.00 H
57
+ ATOM 56 HA ALA A 4 49.255 3.581 -3.597 1.00 0.00 H
58
+ ATOM 57 HB1 ALA A 4 49.151 1.306 -4.245 1.00 0.00 H
59
+ ATOM 58 HB2 ALA A 4 48.632 1.461 -2.757 1.00 0.00 H
60
+ ATOM 59 HB3 ALA A 4 47.596 1.294 -3.943 1.00 0.00 H
61
+ ATOM 60 N LEU A 5 48.803 4.524 -5.855 1.00 0.00 N
62
+ ATOM 61 CA LEU A 5 48.605 4.898 -7.286 1.00 0.00 C
63
+ ATOM 62 C LEU A 5 48.460 3.631 -8.124 1.00 0.00 C
64
+ ATOM 63 O LEU A 5 47.755 3.606 -9.113 1.00 0.00 O
65
+ ATOM 64 CB LEU A 5 49.820 5.688 -7.778 1.00 0.00 C
66
+ ATOM 65 CG LEU A 5 49.858 7.053 -7.091 1.00 0.00 C
67
+ ATOM 66 CD1 LEU A 5 51.257 7.654 -7.231 1.00 0.00 C
68
+ ATOM 67 CD2 LEU A 5 48.836 7.983 -7.749 1.00 0.00 C
69
+ ATOM 68 H LEU A 5 49.374 5.006 -5.430 1.00 0.00 H
70
+ ATOM 69 HA LEU A 5 47.806 5.441 -7.371 1.00 0.00 H
71
+ ATOM 70 HB2 LEU A 5 50.635 5.197 -7.588 1.00 0.00 H
72
+ ATOM 71 HB3 LEU A 5 49.775 5.801 -8.740 1.00 0.00 H
73
+ ATOM 72 HG LEU A 5 49.643 6.949 -6.151 1.00 0.00 H
74
+ ATOM 73 HD11 LEU A 5 51.282 8.520 -6.795 1.00 0.00 H
75
+ ATOM 74 HD12 LEU A 5 51.906 7.065 -6.816 1.00 0.00 H
76
+ ATOM 75 HD13 LEU A 5 51.472 7.759 -8.171 1.00 0.00 H
77
+ ATOM 76 HD21 LEU A 5 48.859 8.850 -7.314 1.00 0.00 H
78
+ ATOM 77 HD22 LEU A 5 49.052 8.088 -8.689 1.00 0.00 H
79
+ ATOM 78 HD23 LEU A 5 47.948 7.602 -7.662 1.00 0.00 H
80
+ ATOM 79 N TYR A 6 49.122 2.575 -7.736 1.00 0.00 N
81
+ ATOM 80 CA TYR A 6 49.012 1.312 -8.521 1.00 0.00 C
82
+ ATOM 81 C TYR A 6 49.155 0.105 -7.596 1.00 0.00 C
83
+ ATOM 82 O TYR A 6 49.436 0.235 -6.421 1.00 0.00 O
84
+ ATOM 83 CB TYR A 6 50.122 1.252 -9.574 1.00 0.00 C
85
+ ATOM 84 CG TYR A 6 50.565 2.645 -9.945 1.00 0.00 C
86
+ ATOM 85 CD1 TYR A 6 49.746 3.448 -10.742 1.00 0.00 C
87
+ ATOM 86 CD2 TYR A 6 51.804 3.125 -9.504 1.00 0.00 C
88
+ ATOM 87 CE1 TYR A 6 50.163 4.734 -11.099 1.00 0.00 C
89
+ ATOM 88 CE2 TYR A 6 52.224 4.411 -9.860 1.00 0.00 C
90
+ ATOM 89 CZ TYR A 6 51.403 5.216 -10.659 1.00 0.00 C
91
+ ATOM 90 OH TYR A 6 51.815 6.485 -11.013 1.00 0.00 O
92
+ ATOM 91 H TYR A 6 49.634 2.538 -7.046 1.00 0.00 H
93
+ ATOM 92 HA TYR A 6 48.144 1.295 -8.953 1.00 0.00 H
94
+ ATOM 93 HB2 TYR A 6 50.875 0.747 -9.231 1.00 0.00 H
95
+ ATOM 94 HB3 TYR A 6 49.804 0.786 -10.363 1.00 0.00 H
96
+ ATOM 95 HD1 TYR A 6 48.924 3.127 -11.035 1.00 0.00 H
97
+ ATOM 96 HD2 TYR A 6 52.348 2.589 -8.974 1.00 0.00 H
98
+ ATOM 97 HE1 TYR A 6 49.617 5.269 -11.629 1.00 0.00 H
99
+ ATOM 98 HE2 TYR A 6 53.047 4.731 -9.567 1.00 0.00 H
100
+ ATOM 99 HH TYR A 6 51.209 6.863 -11.455 1.00 0.00 H
101
+ ATOM 100 N ASP A 7 48.982 -1.073 -8.131 1.00 0.00 N
102
+ ATOM 101 CA ASP A 7 49.126 -2.299 -7.303 1.00 0.00 C
103
+ ATOM 102 C ASP A 7 50.616 -2.593 -7.139 1.00 0.00 C
104
+ ATOM 103 O ASP A 7 51.332 -2.746 -8.109 1.00 0.00 O
105
+ ATOM 104 CB ASP A 7 48.453 -3.481 -8.008 1.00 0.00 C
106
+ ATOM 105 CG ASP A 7 47.083 -3.057 -8.544 1.00 0.00 C
107
+ ATOM 106 OD1 ASP A 7 47.049 -2.261 -9.467 1.00 0.00 O
108
+ ATOM 107 OD2 ASP A 7 46.090 -3.542 -8.026 1.00 0.00 O
109
+ ATOM 108 H ASP A 7 48.783 -1.211 -8.956 1.00 0.00 H
110
+ ATOM 109 HA ASP A 7 48.708 -2.167 -6.438 1.00 0.00 H
111
+ ATOM 110 HB2 ASP A 7 49.012 -3.794 -8.737 1.00 0.00 H
112
+ ATOM 111 HB3 ASP A 7 48.352 -4.222 -7.390 1.00 0.00 H
113
+ ATOM 112 N TYR A 8 51.102 -2.661 -5.932 1.00 0.00 N
114
+ ATOM 113 CA TYR A 8 52.553 -2.932 -5.754 1.00 0.00 C
115
+ ATOM 114 C TYR A 8 52.778 -4.417 -5.478 1.00 0.00 C
116
+ ATOM 115 O TYR A 8 52.181 -4.992 -4.591 1.00 0.00 O
117
+ ATOM 116 CB TYR A 8 53.101 -2.095 -4.599 1.00 0.00 C
118
+ ATOM 117 CG TYR A 8 54.460 -2.591 -4.199 1.00 0.00 C
119
+ ATOM 118 CD1 TYR A 8 55.474 -2.626 -5.148 1.00 0.00 C
120
+ ATOM 119 CD2 TYR A 8 54.705 -3.000 -2.887 1.00 0.00 C
121
+ ATOM 120 CE1 TYR A 8 56.750 -3.080 -4.795 1.00 0.00 C
122
+ ATOM 121 CE2 TYR A 8 55.978 -3.454 -2.526 1.00 0.00 C
123
+ ATOM 122 CZ TYR A 8 57.001 -3.496 -3.481 1.00 0.00 C
124
+ ATOM 123 OH TYR A 8 58.257 -3.946 -3.127 1.00 0.00 O
125
+ ATOM 124 H TYR A 8 50.650 -2.561 -5.207 1.00 0.00 H
126
+ ATOM 125 HA TYR A 8 53.021 -2.690 -6.568 1.00 0.00 H
127
+ ATOM 126 HB2 TYR A 8 53.154 -1.163 -4.863 1.00 0.00 H
128
+ ATOM 127 HB3 TYR A 8 52.497 -2.141 -3.842 1.00 0.00 H
129
+ ATOM 128 HD1 TYR A 8 55.305 -2.347 -6.019 1.00 0.00 H
130
+ ATOM 129 HD2 TYR A 8 54.024 -2.971 -2.255 1.00 0.00 H
131
+ ATOM 130 HE1 TYR A 8 57.429 -3.105 -5.430 1.00 0.00 H
132
+ ATOM 131 HE2 TYR A 8 56.145 -3.728 -1.653 1.00 0.00 H
133
+ ATOM 132 HH TYR A 8 58.722 -3.299 -2.860 1.00 0.00 H
134
+ ATOM 133 N GLU A 9 53.641 -5.037 -6.236 1.00 0.00 N
135
+ ATOM 134 CA GLU A 9 53.919 -6.486 -6.031 1.00 0.00 C
136
+ ATOM 135 C GLU A 9 55.149 -6.646 -5.134 1.00 0.00 C
137
+ ATOM 136 O GLU A 9 56.270 -6.456 -5.563 1.00 0.00 O
138
+ ATOM 137 CB GLU A 9 54.186 -7.147 -7.384 1.00 0.00 C
139
+ ATOM 138 CG GLU A 9 53.074 -8.151 -7.691 1.00 0.00 C
140
+ ATOM 139 CD GLU A 9 53.351 -8.821 -9.038 1.00 0.00 C
141
+ ATOM 140 OE1 GLU A 9 54.339 -9.530 -9.132 1.00 0.00 O
142
+ ATOM 141 OE2 GLU A 9 52.570 -8.614 -9.952 1.00 0.00 O
143
+ ATOM 142 H GLU A 9 54.085 -4.668 -6.873 1.00 0.00 H
144
+ ATOM 143 HA GLU A 9 53.154 -6.907 -5.609 1.00 0.00 H
145
+ ATOM 144 HB2 GLU A 9 54.228 -6.474 -8.081 1.00 0.00 H
146
+ ATOM 145 HB3 GLU A 9 55.046 -7.596 -7.371 1.00 0.00 H
147
+ ATOM 146 HG2 GLU A 9 53.026 -8.820 -6.990 1.00 0.00 H
148
+ ATOM 147 HG3 GLU A 9 52.215 -7.701 -7.713 1.00 0.00 H
149
+ ATOM 148 N SER A 10 54.951 -6.995 -3.892 1.00 0.00 N
150
+ ATOM 149 CA SER A 10 56.108 -7.167 -2.972 1.00 0.00 C
151
+ ATOM 150 C SER A 10 56.891 -8.420 -3.369 1.00 0.00 C
152
+ ATOM 151 O SER A 10 56.449 -9.208 -4.181 1.00 0.00 O
153
+ ATOM 152 CB SER A 10 55.598 -7.316 -1.539 1.00 0.00 C
154
+ ATOM 153 OG SER A 10 54.357 -8.010 -1.552 1.00 0.00 O
155
+ ATOM 154 H SER A 10 54.180 -7.141 -3.541 1.00 0.00 H
156
+ ATOM 155 HA SER A 10 56.688 -6.392 -3.030 1.00 0.00 H
157
+ ATOM 156 HB2 SER A 10 56.246 -7.800 -1.003 1.00 0.00 H
158
+ ATOM 157 HB3 SER A 10 55.488 -6.443 -1.131 1.00 0.00 H
159
+ ATOM 158 HG SER A 10 54.061 -8.070 -0.768 1.00 0.00 H
160
+ ATOM 159 N ARG A 11 58.050 -8.611 -2.802 1.00 0.00 N
161
+ ATOM 160 CA ARG A 11 58.857 -9.815 -3.148 1.00 0.00 C
162
+ ATOM 161 C ARG A 11 59.470 -10.402 -1.874 1.00 0.00 C
163
+ ATOM 162 O ARG A 11 60.280 -11.307 -1.924 1.00 0.00 O
164
+ ATOM 163 CB ARG A 11 59.974 -9.419 -4.116 1.00 0.00 C
165
+ ATOM 164 CG ARG A 11 59.370 -9.085 -5.482 1.00 0.00 C
166
+ ATOM 165 CD ARG A 11 60.338 -8.194 -6.264 1.00 0.00 C
167
+ ATOM 166 NE ARG A 11 60.828 -8.928 -7.465 1.00 0.00 N
168
+ ATOM 167 CZ ARG A 11 61.893 -8.513 -8.098 1.00 0.00 C
169
+ ATOM 168 NH1 ARG A 11 62.535 -7.455 -7.680 1.00 0.00 N
170
+ ATOM 169 NH2 ARG A 11 62.317 -9.158 -9.150 1.00 0.00 N
171
+ ATOM 170 H ARG A 11 58.406 -8.085 -2.223 1.00 0.00 H
172
+ ATOM 171 HA ARG A 11 58.286 -10.478 -3.567 1.00 0.00 H
173
+ ATOM 172 HB2 ARG A 11 60.459 -8.653 -3.770 1.00 0.00 H
174
+ ATOM 173 HB3 ARG A 11 60.613 -10.144 -4.202 1.00 0.00 H
175
+ ATOM 174 HG2 ARG A 11 59.194 -9.901 -5.977 1.00 0.00 H
176
+ ATOM 175 HG3 ARG A 11 58.519 -8.633 -5.369 1.00 0.00 H
177
+ ATOM 176 HD2 ARG A 11 59.894 -7.375 -6.533 1.00 0.00 H
178
+ ATOM 177 HD3 ARG A 11 61.086 -7.940 -5.701 1.00 0.00 H
179
+ ATOM 178 HE ARG A 11 60.409 -9.626 -7.742 1.00 0.00 H
180
+ ATOM 179 HH11 ARG A 11 62.257 -7.029 -6.986 1.00 0.00 H
181
+ ATOM 180 HH12 ARG A 11 63.236 -7.184 -8.098 1.00 0.00 H
182
+ ATOM 181 HH21 ARG A 11 61.896 -9.855 -9.426 1.00 0.00 H
183
+ ATOM 182 HH22 ARG A 11 63.018 -8.886 -9.568 1.00 0.00 H
184
+ ATOM 183 N THR A 12 59.090 -9.896 -0.733 1.00 0.00 N
185
+ ATOM 184 CA THR A 12 59.651 -10.428 0.541 1.00 0.00 C
186
+ ATOM 185 C THR A 12 58.636 -10.225 1.668 1.00 0.00 C
187
+ ATOM 186 O THR A 12 57.610 -9.599 1.488 1.00 0.00 O
188
+ ATOM 187 CB THR A 12 60.947 -9.684 0.879 1.00 0.00 C
189
+ ATOM 188 OG1 THR A 12 61.123 -8.606 -0.029 1.00 0.00 O
190
+ ATOM 189 CG2 THR A 12 62.132 -10.645 0.770 1.00 0.00 C
191
+ ATOM 190 H THR A 12 58.522 -9.257 -0.644 1.00 0.00 H
192
+ ATOM 191 HA THR A 12 59.839 -11.374 0.442 1.00 0.00 H
193
+ ATOM 192 HB THR A 12 60.896 -9.339 1.784 1.00 0.00 H
194
+ ATOM 193 HG1 THR A 12 60.807 -7.903 0.305 1.00 0.00 H
195
+ ATOM 194 HG21 THR A 12 62.952 -10.173 0.984 1.00 0.00 H
196
+ ATOM 195 HG22 THR A 12 62.011 -11.380 1.391 1.00 0.00 H
197
+ ATOM 196 HG23 THR A 12 62.186 -10.992 -0.134 1.00 0.00 H
198
+ ATOM 197 N GLU A 13 58.912 -10.751 2.830 1.00 0.00 N
199
+ ATOM 198 CA GLU A 13 57.962 -10.590 3.966 1.00 0.00 C
200
+ ATOM 199 C GLU A 13 58.116 -9.192 4.568 1.00 0.00 C
201
+ ATOM 200 O GLU A 13 57.327 -8.770 5.391 1.00 0.00 O
202
+ ATOM 201 CB GLU A 13 58.266 -11.640 5.037 1.00 0.00 C
203
+ ATOM 202 CG GLU A 13 57.017 -11.877 5.889 1.00 0.00 C
204
+ ATOM 203 CD GLU A 13 57.393 -12.688 7.130 1.00 0.00 C
205
+ ATOM 204 OE1 GLU A 13 57.833 -12.086 8.096 1.00 0.00 O
206
+ ATOM 205 OE2 GLU A 13 57.234 -13.897 7.094 1.00 0.00 O
207
+ ATOM 206 H GLU A 13 59.623 -11.202 3.008 1.00 0.00 H
208
+ ATOM 207 HA GLU A 13 57.054 -10.706 3.645 1.00 0.00 H
209
+ ATOM 208 HB2 GLU A 13 58.547 -12.469 4.620 1.00 0.00 H
210
+ ATOM 209 HB3 GLU A 13 59.000 -11.342 5.597 1.00 0.00 H
211
+ ATOM 210 HG2 GLU A 13 56.627 -11.029 6.151 1.00 0.00 H
212
+ ATOM 211 HG3 GLU A 13 56.346 -12.350 5.372 1.00 0.00 H
213
+ ATOM 212 N THR A 14 59.126 -8.471 4.166 1.00 0.00 N
214
+ ATOM 213 CA THR A 14 59.330 -7.101 4.717 1.00 0.00 C
215
+ ATOM 214 C THR A 14 58.521 -6.094 3.898 1.00 0.00 C
216
+ ATOM 215 O THR A 14 58.729 -4.901 3.985 1.00 0.00 O
217
+ ATOM 216 CB THR A 14 60.815 -6.739 4.645 1.00 0.00 C
218
+ ATOM 217 OG1 THR A 14 61.426 -7.464 3.587 1.00 0.00 O
219
+ ATOM 218 CG2 THR A 14 61.494 -7.093 5.968 1.00 0.00 C
220
+ ATOM 219 H THR A 14 59.710 -8.724 3.588 1.00 0.00 H
221
+ ATOM 220 HA THR A 14 59.034 -7.078 5.641 1.00 0.00 H
222
+ ATOM 221 HB THR A 14 60.909 -5.787 4.482 1.00 0.00 H
223
+ ATOM 222 HG1 THR A 14 60.995 -7.340 2.877 1.00 0.00 H
224
+ ATOM 223 HG21 THR A 14 62.435 -6.863 5.921 1.00 0.00 H
225
+ ATOM 224 HG22 THR A 14 61.076 -6.597 6.689 1.00 0.00 H
226
+ ATOM 225 HG23 THR A 14 61.402 -8.044 6.135 1.00 0.00 H
227
+ ATOM 226 N ASP A 15 57.600 -6.563 3.101 1.00 0.00 N
228
+ ATOM 227 CA ASP A 15 56.786 -5.624 2.280 1.00 0.00 C
229
+ ATOM 228 C ASP A 15 55.443 -6.269 1.935 1.00 0.00 C
230
+ ATOM 229 O ASP A 15 55.330 -7.474 1.829 1.00 0.00 O
231
+ ATOM 230 CB ASP A 15 57.538 -5.289 0.990 1.00 0.00 C
232
+ ATOM 231 CG ASP A 15 59.038 -5.206 1.280 1.00 0.00 C
233
+ ATOM 232 OD1 ASP A 15 59.674 -6.247 1.308 1.00 0.00 O
234
+ ATOM 233 OD2 ASP A 15 59.524 -4.104 1.471 1.00 0.00 O
235
+ ATOM 234 H ASP A 15 57.412 -7.396 3.002 1.00 0.00 H
236
+ ATOM 235 HA ASP A 15 56.630 -4.811 2.785 1.00 0.00 H
237
+ ATOM 236 HB2 ASP A 15 57.366 -5.967 0.318 1.00 0.00 H
238
+ ATOM 237 HB3 ASP A 15 57.221 -4.446 0.629 1.00 0.00 H
239
+ ATOM 238 N LEU A 16 54.425 -5.472 1.758 1.00 0.00 N
240
+ ATOM 239 CA LEU A 16 53.088 -6.034 1.419 1.00 0.00 C
241
+ ATOM 240 C LEU A 16 52.651 -5.509 0.051 1.00 0.00 C
242
+ ATOM 241 O LEU A 16 52.806 -4.344 -0.258 1.00 0.00 O
243
+ ATOM 242 CB LEU A 16 52.071 -5.610 2.479 1.00 0.00 C
244
+ ATOM 243 CG LEU A 16 52.017 -6.664 3.586 1.00 0.00 C
245
+ ATOM 244 CD1 LEU A 16 51.075 -6.192 4.694 1.00 0.00 C
246
+ ATOM 245 CD2 LEU A 16 51.502 -7.984 3.008 1.00 0.00 C
247
+ ATOM 246 H LEU A 16 54.456 -4.615 1.822 1.00 0.00 H
248
+ ATOM 247 HA LEU A 16 53.140 -7.002 1.394 1.00 0.00 H
249
+ ATOM 248 HB2 LEU A 16 52.317 -4.749 2.851 1.00 0.00 H
250
+ ATOM 249 HB3 LEU A 16 51.195 -5.505 2.076 1.00 0.00 H
251
+ ATOM 250 HG LEU A 16 52.906 -6.795 3.951 1.00 0.00 H
252
+ ATOM 251 HD11 LEU A 16 51.041 -6.860 5.396 1.00 0.00 H
253
+ ATOM 252 HD12 LEU A 16 51.400 -5.355 5.061 1.00 0.00 H
254
+ ATOM 253 HD13 LEU A 16 50.186 -6.061 4.329 1.00 0.00 H
255
+ ATOM 254 HD21 LEU A 16 51.467 -8.653 3.709 1.00 0.00 H
256
+ ATOM 255 HD22 LEU A 16 50.613 -7.853 2.643 1.00 0.00 H
257
+ ATOM 256 HD23 LEU A 16 52.099 -8.284 2.305 1.00 0.00 H
258
+ ATOM 257 N SER A 17 52.107 -6.360 -0.773 1.00 0.00 N
259
+ ATOM 258 CA SER A 17 51.662 -5.913 -2.122 1.00 0.00 C
260
+ ATOM 259 C SER A 17 50.280 -5.269 -2.018 1.00 0.00 C
261
+ ATOM 260 O SER A 17 49.391 -5.792 -1.376 1.00 0.00 O
262
+ ATOM 261 CB SER A 17 51.582 -7.121 -3.056 1.00 0.00 C
263
+ ATOM 262 OG SER A 17 51.978 -8.290 -2.350 1.00 0.00 O
264
+ ATOM 263 H SER A 17 51.976 -7.193 -0.602 1.00 0.00 H
265
+ ATOM 264 HA SER A 17 52.296 -5.268 -2.472 1.00 0.00 H
266
+ ATOM 265 HB2 SER A 17 50.678 -7.224 -3.391 1.00 0.00 H
267
+ ATOM 266 HB3 SER A 17 52.156 -6.986 -3.826 1.00 0.00 H
268
+ ATOM 267 HG SER A 17 52.813 -8.374 -2.392 1.00 0.00 H
269
+ ATOM 268 N PHE A 18 50.080 -4.147 -2.656 1.00 0.00 N
270
+ ATOM 269 CA PHE A 18 48.740 -3.501 -2.591 1.00 0.00 C
271
+ ATOM 270 C PHE A 18 48.169 -3.358 -4.000 1.00 0.00 C
272
+ ATOM 271 O PHE A 18 48.797 -3.720 -4.975 1.00 0.00 O
273
+ ATOM 272 CB PHE A 18 48.825 -2.119 -1.930 1.00 0.00 C
274
+ ATOM 273 CG PHE A 18 50.073 -1.376 -2.344 1.00 0.00 C
275
+ ATOM 274 CD1 PHE A 18 50.157 -0.810 -3.619 1.00 0.00 C
276
+ ATOM 275 CD2 PHE A 18 51.123 -1.210 -1.434 1.00 0.00 C
277
+ ATOM 276 CE1 PHE A 18 51.290 -0.076 -3.987 1.00 0.00 C
278
+ ATOM 277 CE2 PHE A 18 52.261 -0.484 -1.805 1.00 0.00 C
279
+ ATOM 278 CZ PHE A 18 52.343 0.087 -3.079 1.00 0.00 C
280
+ ATOM 279 H PHE A 18 50.669 -3.732 -3.126 1.00 0.00 H
281
+ ATOM 280 HA PHE A 18 48.158 -4.062 -2.055 1.00 0.00 H
282
+ ATOM 281 HB2 PHE A 18 48.043 -1.597 -2.170 1.00 0.00 H
283
+ ATOM 282 HB3 PHE A 18 48.814 -2.220 -0.965 1.00 0.00 H
284
+ ATOM 283 HD1 PHE A 18 49.459 -0.921 -4.224 1.00 0.00 H
285
+ ATOM 284 HD2 PHE A 18 51.065 -1.582 -0.583 1.00 0.00 H
286
+ ATOM 285 HE1 PHE A 18 51.344 0.303 -4.834 1.00 0.00 H
287
+ ATOM 286 HE2 PHE A 18 52.963 -0.381 -1.204 1.00 0.00 H
288
+ ATOM 287 HZ PHE A 18 53.096 0.575 -3.323 1.00 0.00 H
289
+ ATOM 288 N LYS A 19 46.975 -2.843 -4.114 1.00 0.00 N
290
+ ATOM 289 CA LYS A 19 46.358 -2.684 -5.460 1.00 0.00 C
291
+ ATOM 290 C LYS A 19 46.127 -1.200 -5.749 1.00 0.00 C
292
+ ATOM 291 O LYS A 19 46.355 -0.351 -4.910 1.00 0.00 O
293
+ ATOM 292 CB LYS A 19 45.018 -3.422 -5.496 1.00 0.00 C
294
+ ATOM 293 CG LYS A 19 45.262 -4.920 -5.691 1.00 0.00 C
295
+ ATOM 294 CD LYS A 19 43.950 -5.681 -5.487 1.00 0.00 C
296
+ ATOM 295 CE LYS A 19 43.996 -6.995 -6.268 1.00 0.00 C
297
+ ATOM 296 NZ LYS A 19 42.886 -7.020 -7.261 1.00 0.00 N
298
+ ATOM 297 H LYS A 19 46.491 -2.576 -3.455 1.00 0.00 H
299
+ ATOM 298 HA LYS A 19 46.953 -3.054 -6.131 1.00 0.00 H
300
+ ATOM 299 HB2 LYS A 19 44.532 -3.269 -4.671 1.00 0.00 H
301
+ ATOM 300 HB3 LYS A 19 44.468 -3.078 -6.217 1.00 0.00 H
302
+ ATOM 301 HG2 LYS A 19 45.610 -5.088 -6.581 1.00 0.00 H
303
+ ATOM 302 HG3 LYS A 19 45.930 -5.233 -5.062 1.00 0.00 H
304
+ ATOM 303 HD2 LYS A 19 43.811 -5.859 -4.544 1.00 0.00 H
305
+ ATOM 304 HD3 LYS A 19 43.202 -5.141 -5.787 1.00 0.00 H
306
+ ATOM 305 HE2 LYS A 19 44.850 -7.084 -6.720 1.00 0.00 H
307
+ ATOM 306 HE3 LYS A 19 43.917 -7.747 -5.660 1.00 0.00 H
308
+ ATOM 307 HZ1 LYS A 19 43.082 -7.596 -7.911 1.00 0.00 H
309
+ ATOM 308 HZ2 LYS A 19 42.133 -7.272 -6.859 1.00 0.00 H
310
+ ATOM 309 HZ3 LYS A 19 42.779 -6.207 -7.607 1.00 0.00 H
311
+ ATOM 310 N LYS A 20 45.674 -0.881 -6.931 1.00 0.00 N
312
+ ATOM 311 CA LYS A 20 45.426 0.547 -7.276 1.00 0.00 C
313
+ ATOM 312 C LYS A 20 44.157 1.027 -6.570 1.00 0.00 C
314
+ ATOM 313 O LYS A 20 43.095 0.459 -6.727 1.00 0.00 O
315
+ ATOM 314 CB LYS A 20 45.251 0.683 -8.790 1.00 0.00 C
316
+ ATOM 315 CG LYS A 20 44.978 2.146 -9.143 1.00 0.00 C
317
+ ATOM 316 CD LYS A 20 44.965 2.310 -10.663 1.00 0.00 C
318
+ ATOM 317 CE LYS A 20 43.617 2.882 -11.103 1.00 0.00 C
319
+ ATOM 318 NZ LYS A 20 43.797 3.663 -12.359 1.00 0.00 N
320
+ ATOM 319 H LYS A 20 45.498 -1.444 -7.557 1.00 0.00 H
321
+ ATOM 320 HA LYS A 20 46.180 1.086 -6.989 1.00 0.00 H
322
+ ATOM 321 HB2 LYS A 20 46.049 0.374 -9.247 1.00 0.00 H
323
+ ATOM 322 HB3 LYS A 20 44.517 0.125 -9.092 1.00 0.00 H
324
+ ATOM 323 HG2 LYS A 20 44.127 2.425 -8.771 1.00 0.00 H
325
+ ATOM 324 HG3 LYS A 20 45.659 2.716 -8.752 1.00 0.00 H
326
+ ATOM 325 HD2 LYS A 20 45.683 2.900 -10.940 1.00 0.00 H
327
+ ATOM 326 HD3 LYS A 20 45.119 1.454 -11.092 1.00 0.00 H
328
+ ATOM 327 HE2 LYS A 20 42.981 2.164 -11.245 1.00 0.00 H
329
+ ATOM 328 HE3 LYS A 20 43.253 3.450 -10.406 1.00 0.00 H
330
+ ATOM 329 HZ1 LYS A 20 43.178 4.301 -12.404 1.00 0.00 H
331
+ ATOM 330 HZ2 LYS A 20 44.606 4.034 -12.365 1.00 0.00 H
332
+ ATOM 331 HZ3 LYS A 20 43.715 3.121 -13.060 1.00 0.00 H
333
+ ATOM 332 N GLY A 21 44.260 2.068 -5.790 1.00 0.00 N
334
+ ATOM 333 CA GLY A 21 43.059 2.583 -5.072 1.00 0.00 C
335
+ ATOM 334 C GLY A 21 42.978 1.939 -3.687 1.00 0.00 C
336
+ ATOM 335 O GLY A 21 42.155 2.304 -2.871 1.00 0.00 O
337
+ ATOM 336 H GLY A 21 44.988 2.503 -5.646 1.00 0.00 H
338
+ ATOM 337 HA2 GLY A 21 43.109 3.548 -4.988 1.00 0.00 H
339
+ ATOM 338 HA3 GLY A 21 42.257 2.384 -5.579 1.00 0.00 H
340
+ ATOM 339 N GLU A 22 43.826 0.985 -3.414 1.00 0.00 N
341
+ ATOM 340 CA GLU A 22 43.795 0.323 -2.080 1.00 0.00 C
342
+ ATOM 341 C GLU A 22 44.269 1.309 -1.012 1.00 0.00 C
343
+ ATOM 342 O GLU A 22 45.263 1.989 -1.178 1.00 0.00 O
344
+ ATOM 343 CB GLU A 22 44.720 -0.896 -2.093 1.00 0.00 C
345
+ ATOM 344 CG GLU A 22 44.693 -1.571 -0.720 1.00 0.00 C
346
+ ATOM 345 CD GLU A 22 44.628 -3.089 -0.899 1.00 0.00 C
347
+ ATOM 346 OE1 GLU A 22 45.439 -3.613 -1.645 1.00 0.00 O
348
+ ATOM 347 OE2 GLU A 22 43.769 -3.702 -0.287 1.00 0.00 O
349
+ ATOM 348 H GLU A 22 44.426 0.691 -3.955 1.00 0.00 H
350
+ ATOM 349 HA GLU A 22 42.889 0.039 -1.881 1.00 0.00 H
351
+ ATOM 350 HB2 GLU A 22 44.437 -1.522 -2.778 1.00 0.00 H
352
+ ATOM 351 HB3 GLU A 22 45.625 -0.625 -2.313 1.00 0.00 H
353
+ ATOM 352 HG2 GLU A 22 45.484 -1.329 -0.214 1.00 0.00 H
354
+ ATOM 353 HG3 GLU A 22 43.926 -1.262 -0.212 1.00 0.00 H
355
+ ATOM 354 N ARG A 23 43.566 1.394 0.083 1.00 0.00 N
356
+ ATOM 355 CA ARG A 23 43.978 2.337 1.160 1.00 0.00 C
357
+ ATOM 356 C ARG A 23 44.938 1.628 2.116 1.00 0.00 C
358
+ ATOM 357 O ARG A 23 44.711 0.504 2.519 1.00 0.00 O
359
+ ATOM 358 CB ARG A 23 42.743 2.804 1.931 1.00 0.00 C
360
+ ATOM 359 CG ARG A 23 41.919 3.747 1.052 1.00 0.00 C
361
+ ATOM 360 CD ARG A 23 40.459 3.291 1.045 1.00 0.00 C
362
+ ATOM 361 NE ARG A 23 39.587 4.409 1.502 1.00 0.00 N
363
+ ATOM 362 CZ ARG A 23 38.291 4.333 1.356 1.00 0.00 C
364
+ ATOM 363 NH1 ARG A 23 37.753 3.276 0.808 1.00 0.00 N
365
+ ATOM 364 NH2 ARG A 23 37.532 5.315 1.758 1.00 0.00 N
366
+ ATOM 365 H ARG A 23 42.857 0.937 0.248 1.00 0.00 H
367
+ ATOM 366 HA ARG A 23 44.421 3.105 0.766 1.00 0.00 H
368
+ ATOM 367 HB2 ARG A 23 42.206 2.040 2.194 1.00 0.00 H
369
+ ATOM 368 HB3 ARG A 23 43.011 3.257 2.746 1.00 0.00 H
370
+ ATOM 369 HG2 ARG A 23 41.983 4.655 1.387 1.00 0.00 H
371
+ ATOM 370 HG3 ARG A 23 42.271 3.752 0.148 1.00 0.00 H
372
+ ATOM 371 HD2 ARG A 23 40.202 3.011 0.153 1.00 0.00 H
373
+ ATOM 372 HD3 ARG A 23 40.347 2.523 1.626 1.00 0.00 H
374
+ ATOM 373 HE ARG A 23 39.938 5.106 1.863 1.00 0.00 H
375
+ ATOM 374 HH11 ARG A 23 38.252 2.628 0.542 1.00 0.00 H
376
+ ATOM 375 HH12 ARG A 23 36.900 3.228 0.713 1.00 0.00 H
377
+ ATOM 376 HH21 ARG A 23 37.885 6.011 2.119 1.00 0.00 H
378
+ ATOM 377 HH22 ARG A 23 36.679 5.266 1.662 1.00 0.00 H
379
+ ATOM 378 N LEU A 24 46.009 2.275 2.482 1.00 0.00 N
380
+ ATOM 379 CA LEU A 24 46.983 1.639 3.412 1.00 0.00 C
381
+ ATOM 380 C LEU A 24 47.288 2.599 4.563 1.00 0.00 C
382
+ ATOM 381 O LEU A 24 47.395 3.794 4.374 1.00 0.00 O
383
+ ATOM 382 CB LEU A 24 48.275 1.321 2.656 1.00 0.00 C
384
+ ATOM 383 CG LEU A 24 48.012 0.215 1.634 1.00 0.00 C
385
+ ATOM 384 CD1 LEU A 24 48.019 0.809 0.224 1.00 0.00 C
386
+ ATOM 385 CD2 LEU A 24 49.107 -0.848 1.742 1.00 0.00 C
387
+ ATOM 386 H LEU A 24 46.214 3.070 2.225 1.00 0.00 H
388
+ ATOM 387 HA LEU A 24 46.606 0.819 3.766 1.00 0.00 H
389
+ ATOM 388 HB2 LEU A 24 48.603 2.117 2.208 1.00 0.00 H
390
+ ATOM 389 HB3 LEU A 24 48.964 1.042 3.278 1.00 0.00 H
391
+ ATOM 390 HG LEU A 24 47.148 -0.189 1.811 1.00 0.00 H
392
+ ATOM 391 HD11 LEU A 24 47.852 0.107 -0.424 1.00 0.00 H
393
+ ATOM 392 HD12 LEU A 24 47.326 1.484 0.154 1.00 0.00 H
394
+ ATOM 393 HD13 LEU A 24 48.883 1.213 0.047 1.00 0.00 H
395
+ ATOM 394 HD21 LEU A 24 48.941 -1.551 1.094 1.00 0.00 H
396
+ ATOM 395 HD22 LEU A 24 49.970 -0.443 1.565 1.00 0.00 H
397
+ ATOM 396 HD23 LEU A 24 49.105 -1.226 2.635 1.00 0.00 H
398
+ ATOM 397 N GLN A 25 47.432 2.087 5.754 1.00 0.00 N
399
+ ATOM 398 CA GLN A 25 47.733 2.974 6.913 1.00 0.00 C
400
+ ATOM 399 C GLN A 25 49.245 3.196 7.000 1.00 0.00 C
401
+ ATOM 400 O GLN A 25 49.978 2.353 7.476 1.00 0.00 O
402
+ ATOM 401 CB GLN A 25 47.236 2.317 8.203 1.00 0.00 C
403
+ ATOM 402 CG GLN A 25 46.045 3.107 8.752 1.00 0.00 C
404
+ ATOM 403 CD GLN A 25 45.952 2.905 10.265 1.00 0.00 C
405
+ ATOM 404 OE1 GLN A 25 46.911 3.122 10.979 1.00 0.00 O
406
+ ATOM 405 NE2 GLN A 25 44.829 2.497 10.789 1.00 0.00 N
407
+ ATOM 406 H GLN A 25 47.367 1.250 5.940 1.00 0.00 H
408
+ ATOM 407 HA GLN A 25 47.286 3.827 6.795 1.00 0.00 H
409
+ ATOM 408 HB2 GLN A 25 46.975 1.399 8.030 1.00 0.00 H
410
+ ATOM 409 HB3 GLN A 25 47.949 2.291 8.860 1.00 0.00 H
411
+ ATOM 410 HG2 GLN A 25 46.148 4.050 8.548 1.00 0.00 H
412
+ ATOM 411 HG3 GLN A 25 45.225 2.812 8.326 1.00 0.00 H
413
+ ATOM 412 HE21 GLN A 25 44.150 2.343 10.284 1.00 0.00 H
414
+ ATOM 413 HE22 GLN A 25 44.768 2.382 11.639 1.00 0.00 H
415
+ ATOM 414 N ILE A 26 49.717 4.323 6.541 1.00 0.00 N
416
+ ATOM 415 CA ILE A 26 51.181 4.593 6.594 1.00 0.00 C
417
+ ATOM 416 C ILE A 26 51.663 4.528 8.046 1.00 0.00 C
418
+ ATOM 417 O ILE A 26 50.940 4.850 8.967 1.00 0.00 O
419
+ ATOM 418 CB ILE A 26 51.470 5.981 6.020 1.00 0.00 C
420
+ ATOM 419 CG1 ILE A 26 51.258 5.958 4.504 1.00 0.00 C
421
+ ATOM 420 CG2 ILE A 26 52.918 6.370 6.322 1.00 0.00 C
422
+ ATOM 421 CD1 ILE A 26 52.073 4.815 3.894 1.00 0.00 C
423
+ ATOM 422 H ILE A 26 49.241 4.951 6.196 1.00 0.00 H
424
+ ATOM 423 HA ILE A 26 51.649 3.925 6.069 1.00 0.00 H
425
+ ATOM 424 HB ILE A 26 50.871 6.628 6.424 1.00 0.00 H
426
+ ATOM 425 HG12 ILE A 26 50.317 5.842 4.301 1.00 0.00 H
427
+ ATOM 426 HG13 ILE A 26 51.529 6.805 4.117 1.00 0.00 H
428
+ ATOM 427 HG21 ILE A 26 53.100 7.250 5.957 1.00 0.00 H
429
+ ATOM 428 HG22 ILE A 26 53.056 6.383 7.282 1.00 0.00 H
430
+ ATOM 429 HG23 ILE A 26 53.518 5.723 5.918 1.00 0.00 H
431
+ ATOM 430 HD11 ILE A 26 51.940 4.799 2.933 1.00 0.00 H
432
+ ATOM 431 HD12 ILE A 26 53.014 4.949 4.087 1.00 0.00 H
433
+ ATOM 432 HD13 ILE A 26 51.782 3.971 4.274 1.00 0.00 H
434
+ ATOM 433 N VAL A 27 52.883 4.115 8.252 1.00 0.00 N
435
+ ATOM 434 CA VAL A 27 53.425 4.026 9.635 1.00 0.00 C
436
+ ATOM 435 C VAL A 27 54.653 4.925 9.744 1.00 0.00 C
437
+ ATOM 436 O VAL A 27 54.616 5.983 10.341 1.00 0.00 O
438
+ ATOM 437 CB VAL A 27 53.832 2.581 9.925 1.00 0.00 C
439
+ ATOM 438 CG1 VAL A 27 54.392 2.482 11.345 1.00 0.00 C
440
+ ATOM 439 CG2 VAL A 27 52.609 1.669 9.796 1.00 0.00 C
441
+ ATOM 440 H VAL A 27 53.429 3.878 7.632 1.00 0.00 H
442
+ ATOM 441 HA VAL A 27 52.751 4.308 10.273 1.00 0.00 H
443
+ ATOM 442 HB VAL A 27 54.511 2.305 9.290 1.00 0.00 H
444
+ ATOM 443 HG11 VAL A 27 54.650 1.565 11.528 1.00 0.00 H
445
+ ATOM 444 HG12 VAL A 27 55.168 3.058 11.428 1.00 0.00 H
446
+ ATOM 445 HG13 VAL A 27 53.714 2.760 11.981 1.00 0.00 H
447
+ ATOM 446 HG21 VAL A 27 52.868 0.752 9.980 1.00 0.00 H
448
+ ATOM 447 HG22 VAL A 27 51.930 1.946 10.431 1.00 0.00 H
449
+ ATOM 448 HG23 VAL A 27 52.254 1.730 8.896 1.00 0.00 H
450
+ ATOM 449 N ASN A 28 55.739 4.509 9.160 1.00 0.00 N
451
+ ATOM 450 CA ASN A 28 56.979 5.330 9.209 1.00 0.00 C
452
+ ATOM 451 C ASN A 28 57.338 5.768 7.789 1.00 0.00 C
453
+ ATOM 452 O ASN A 28 57.645 4.954 6.939 1.00 0.00 O
454
+ ATOM 453 CB ASN A 28 58.122 4.499 9.795 1.00 0.00 C
455
+ ATOM 454 CG ASN A 28 58.628 5.158 11.080 1.00 0.00 C
456
+ ATOM 455 OD1 ASN A 28 58.564 6.363 11.223 1.00 0.00 O
457
+ ATOM 456 ND2 ASN A 28 59.131 4.414 12.026 1.00 0.00 N
458
+ ATOM 457 H ASN A 28 55.809 3.769 8.728 1.00 0.00 H
459
+ ATOM 458 HA ASN A 28 56.836 6.110 9.767 1.00 0.00 H
460
+ ATOM 459 HB2 ASN A 28 57.816 3.598 9.981 1.00 0.00 H
461
+ ATOM 460 HB3 ASN A 28 58.844 4.426 9.152 1.00 0.00 H
462
+ ATOM 461 HD21 ASN A 28 59.418 4.776 12.751 1.00 0.00 H
463
+ ATOM 462 HD22 ASN A 28 59.176 3.561 11.924 1.00 0.00 H
464
+ ATOM 463 N ASN A 29 57.292 7.045 7.520 1.00 0.00 N
465
+ ATOM 464 CA ASN A 29 57.623 7.527 6.150 1.00 0.00 C
466
+ ATOM 465 C ASN A 29 58.813 8.485 6.212 1.00 0.00 C
467
+ ATOM 466 O ASN A 29 59.052 9.252 5.300 1.00 0.00 O
468
+ ATOM 467 CB ASN A 29 56.413 8.258 5.563 1.00 0.00 C
469
+ ATOM 468 CG ASN A 29 55.991 9.385 6.507 1.00 0.00 C
470
+ ATOM 469 OD1 ASN A 29 56.751 9.795 7.361 1.00 0.00 O
471
+ ATOM 470 ND2 ASN A 29 54.801 9.907 6.388 1.00 0.00 N
472
+ ATOM 471 H ASN A 29 57.080 7.659 8.084 1.00 0.00 H
473
+ ATOM 472 HA ASN A 29 57.851 6.769 5.590 1.00 0.00 H
474
+ ATOM 473 HB2 ASN A 29 56.633 8.619 4.690 1.00 0.00 H
475
+ ATOM 474 HB3 ASN A 29 55.678 7.637 5.436 1.00 0.00 H
476
+ ATOM 475 HD21 ASN A 29 54.555 10.541 6.914 1.00 0.00 H
477
+ ATOM 476 HD22 ASN A 29 54.263 9.617 5.783 1.00 0.00 H
478
+ ATOM 477 N THR A 30 59.563 8.451 7.278 1.00 0.00 N
479
+ ATOM 478 CA THR A 30 60.736 9.362 7.390 1.00 0.00 C
480
+ ATOM 479 C THR A 30 62.029 8.548 7.301 1.00 0.00 C
481
+ ATOM 480 O THR A 30 63.116 9.085 7.381 1.00 0.00 O
482
+ ATOM 481 CB THR A 30 60.687 10.095 8.733 1.00 0.00 C
483
+ ATOM 482 OG1 THR A 30 61.715 11.074 8.773 1.00 0.00 O
484
+ ATOM 483 CG2 THR A 30 60.889 9.092 9.870 1.00 0.00 C
485
+ ATOM 484 H THR A 30 59.438 7.930 7.950 1.00 0.00 H
486
+ ATOM 485 HA THR A 30 60.711 10.008 6.667 1.00 0.00 H
487
+ ATOM 486 HB THR A 30 59.825 10.527 8.836 1.00 0.00 H
488
+ ATOM 487 HG1 THR A 30 61.778 11.382 9.552 1.00 0.00 H
489
+ ATOM 488 HG21 THR A 30 60.858 9.557 10.721 1.00 0.00 H
490
+ ATOM 489 HG22 THR A 30 60.186 8.424 9.841 1.00 0.00 H
491
+ ATOM 490 HG23 THR A 30 61.751 8.659 9.770 1.00 0.00 H
492
+ ATOM 491 N GLU A 31 61.922 7.258 7.138 1.00 0.00 N
493
+ ATOM 492 CA GLU A 31 63.147 6.417 7.046 1.00 0.00 C
494
+ ATOM 493 C GLU A 31 63.625 6.367 5.596 1.00 0.00 C
495
+ ATOM 494 O GLU A 31 64.659 6.906 5.253 1.00 0.00 O
496
+ ATOM 495 CB GLU A 31 62.830 4.999 7.526 1.00 0.00 C
497
+ ATOM 496 CG GLU A 31 63.950 4.509 8.445 1.00 0.00 C
498
+ ATOM 497 CD GLU A 31 64.006 5.390 9.695 1.00 0.00 C
499
+ ATOM 498 OE1 GLU A 31 63.007 5.460 10.392 1.00 0.00 O
500
+ ATOM 499 OE2 GLU A 31 65.047 5.979 9.934 1.00 0.00 O
501
+ ATOM 500 H GLU A 31 61.178 6.831 7.076 1.00 0.00 H
502
+ ATOM 501 HA GLU A 31 63.843 6.800 7.603 1.00 0.00 H
503
+ ATOM 502 HB2 GLU A 31 61.983 4.989 7.999 1.00 0.00 H
504
+ ATOM 503 HB3 GLU A 31 62.738 4.403 6.766 1.00 0.00 H
505
+ ATOM 504 HG2 GLU A 31 63.795 3.585 8.695 1.00 0.00 H
506
+ ATOM 505 HG3 GLU A 31 64.800 4.538 7.979 1.00 0.00 H
507
+ ATOM 506 N GLY A 32 62.882 5.723 4.742 1.00 0.00 N
508
+ ATOM 507 CA GLY A 32 63.296 5.636 3.314 1.00 0.00 C
509
+ ATOM 508 C GLY A 32 62.065 5.696 2.409 1.00 0.00 C
510
+ ATOM 509 O GLY A 32 60.949 5.502 2.848 1.00 0.00 O
511
+ ATOM 510 H GLY A 32 62.143 5.327 4.934 1.00 0.00 H
512
+ ATOM 511 HA2 GLY A 32 63.900 6.364 3.100 1.00 0.00 H
513
+ ATOM 512 HA3 GLY A 32 63.781 4.810 3.159 1.00 0.00 H
514
+ ATOM 513 N ASP A 33 62.260 5.961 1.144 1.00 0.00 N
515
+ ATOM 514 CA ASP A 33 61.103 6.028 0.208 1.00 0.00 C
516
+ ATOM 515 C ASP A 33 60.165 4.854 0.488 1.00 0.00 C
517
+ ATOM 516 O ASP A 33 58.975 4.924 0.251 1.00 0.00 O
518
+ ATOM 517 CB ASP A 33 61.606 5.951 -1.235 1.00 0.00 C
519
+ ATOM 518 CG ASP A 33 62.314 7.257 -1.599 1.00 0.00 C
520
+ ATOM 519 OD1 ASP A 33 63.477 7.394 -1.254 1.00 0.00 O
521
+ ATOM 520 OD2 ASP A 33 61.682 8.098 -2.216 1.00 0.00 O
522
+ ATOM 521 H ASP A 33 63.028 6.107 0.786 1.00 0.00 H
523
+ ATOM 522 HA ASP A 33 60.627 6.864 0.335 1.00 0.00 H
524
+ ATOM 523 HB2 ASP A 33 62.215 5.203 -1.336 1.00 0.00 H
525
+ ATOM 524 HB3 ASP A 33 60.863 5.795 -1.839 1.00 0.00 H
526
+ ATOM 525 N TRP A 34 60.694 3.778 0.999 1.00 0.00 N
527
+ ATOM 526 CA TRP A 34 59.840 2.600 1.310 1.00 0.00 C
528
+ ATOM 527 C TRP A 34 59.253 2.775 2.711 1.00 0.00 C
529
+ ATOM 528 O TRP A 34 59.876 2.452 3.701 1.00 0.00 O
530
+ ATOM 529 CB TRP A 34 60.690 1.329 1.251 1.00 0.00 C
531
+ ATOM 530 CG TRP A 34 60.999 1.017 -0.177 1.00 0.00 C
532
+ ATOM 531 CD1 TRP A 34 61.963 1.612 -0.917 1.00 0.00 C
533
+ ATOM 532 CD2 TRP A 34 60.352 0.051 -1.048 1.00 0.00 C
534
+ ATOM 533 NE1 TRP A 34 61.945 1.072 -2.192 1.00 0.00 N
535
+ ATOM 534 CE2 TRP A 34 60.966 0.104 -2.322 1.00 0.00 C
536
+ ATOM 535 CE3 TRP A 34 59.299 -0.855 -0.853 1.00 0.00 C
537
+ ATOM 536 CZ2 TRP A 34 60.544 -0.720 -3.371 1.00 0.00 C
538
+ ATOM 537 CZ3 TRP A 34 58.872 -1.684 -1.901 1.00 0.00 C
539
+ ATOM 538 CH2 TRP A 34 59.492 -1.616 -3.159 1.00 0.00 C
540
+ ATOM 539 H TRP A 34 61.529 3.682 1.181 1.00 0.00 H
541
+ ATOM 540 HA TRP A 34 59.120 2.527 0.664 1.00 0.00 H
542
+ ATOM 541 HB2 TRP A 34 61.511 1.451 1.753 1.00 0.00 H
543
+ ATOM 542 HB3 TRP A 34 60.215 0.589 1.661 1.00 0.00 H
544
+ ATOM 543 HD1 TRP A 34 62.543 2.275 -0.618 1.00 0.00 H
545
+ ATOM 544 HE1 TRP A 34 62.477 1.309 -2.825 1.00 0.00 H
546
+ ATOM 545 HE3 TRP A 34 58.881 -0.906 -0.024 1.00 0.00 H
547
+ ATOM 546 HZ2 TRP A 34 60.959 -0.672 -4.202 1.00 0.00 H
548
+ ATOM 547 HZ3 TRP A 34 58.174 -2.282 -1.762 1.00 0.00 H
549
+ ATOM 548 HH2 TRP A 34 59.203 -2.167 -3.851 1.00 0.00 H
550
+ ATOM 549 N TRP A 35 58.062 3.300 2.800 1.00 0.00 N
551
+ ATOM 550 CA TRP A 35 57.436 3.518 4.136 1.00 0.00 C
552
+ ATOM 551 C TRP A 35 56.760 2.234 4.610 1.00 0.00 C
553
+ ATOM 552 O TRP A 35 56.433 1.367 3.828 1.00 0.00 O
554
+ ATOM 553 CB TRP A 35 56.400 4.631 4.022 1.00 0.00 C
555
+ ATOM 554 CG TRP A 35 57.007 5.784 3.295 1.00 0.00 C
556
+ ATOM 555 CD1 TRP A 35 58.319 6.115 3.313 1.00 0.00 C
557
+ ATOM 556 CD2 TRP A 35 56.350 6.756 2.443 1.00 0.00 C
558
+ ATOM 557 NE1 TRP A 35 58.506 7.238 2.527 1.00 0.00 N
559
+ ATOM 558 CE2 TRP A 35 57.319 7.670 1.967 1.00 0.00 C
560
+ ATOM 559 CE3 TRP A 35 55.017 6.929 2.046 1.00 0.00 C
561
+ ATOM 560 CZ2 TRP A 35 56.972 8.724 1.120 1.00 0.00 C
562
+ ATOM 561 CZ3 TRP A 35 54.661 7.986 1.193 1.00 0.00 C
563
+ ATOM 562 CH2 TRP A 35 55.638 8.883 0.731 1.00 0.00 C
564
+ ATOM 563 H TRP A 35 57.583 3.543 2.129 1.00 0.00 H
565
+ ATOM 564 HA TRP A 35 58.119 3.768 4.778 1.00 0.00 H
566
+ ATOM 565 HB2 TRP A 35 55.615 4.312 3.549 1.00 0.00 H
567
+ ATOM 566 HB3 TRP A 35 56.106 4.908 4.904 1.00 0.00 H
568
+ ATOM 567 HD1 TRP A 35 58.985 5.662 3.777 1.00 0.00 H
569
+ ATOM 568 HE1 TRP A 35 59.266 7.620 2.402 1.00 0.00 H
570
+ ATOM 569 HE3 TRP A 35 54.364 6.340 2.349 1.00 0.00 H
571
+ ATOM 570 HZ2 TRP A 35 57.622 9.316 0.817 1.00 0.00 H
572
+ ATOM 571 HZ3 TRP A 35 53.775 8.093 0.933 1.00 0.00 H
573
+ ATOM 572 HH2 TRP A 35 55.398 9.582 0.167 1.00 0.00 H
574
+ ATOM 573 N LEU A 36 56.550 2.105 5.887 1.00 0.00 N
575
+ ATOM 574 CA LEU A 36 55.899 0.873 6.408 1.00 0.00 C
576
+ ATOM 575 C LEU A 36 54.389 1.069 6.465 1.00 0.00 C
577
+ ATOM 576 O LEU A 36 53.895 1.903 7.190 1.00 0.00 O
578
+ ATOM 577 CB LEU A 36 56.425 0.569 7.804 1.00 0.00 C
579
+ ATOM 578 CG LEU A 36 56.143 -0.893 8.131 1.00 0.00 C
580
+ ATOM 579 CD1 LEU A 36 56.817 -1.790 7.090 1.00 0.00 C
581
+ ATOM 580 CD2 LEU A 36 56.704 -1.209 9.510 1.00 0.00 C
582
+ ATOM 581 H LEU A 36 56.761 2.689 6.482 1.00 0.00 H
583
+ ATOM 582 HA LEU A 36 56.103 0.132 5.816 1.00 0.00 H
584
+ ATOM 583 HB2 LEU A 36 57.378 0.745 7.849 1.00 0.00 H
585
+ ATOM 584 HB3 LEU A 36 55.999 1.147 8.456 1.00 0.00 H
586
+ ATOM 585 HG LEU A 36 55.186 -1.052 8.120 1.00 0.00 H
587
+ ATOM 586 HD11 LEU A 36 56.637 -2.720 7.299 1.00 0.00 H
588
+ ATOM 587 HD12 LEU A 36 56.467 -1.583 6.209 1.00 0.00 H
589
+ ATOM 588 HD13 LEU A 36 57.775 -1.636 7.101 1.00 0.00 H
590
+ ATOM 589 HD21 LEU A 36 56.529 -2.138 9.726 1.00 0.00 H
591
+ ATOM 590 HD22 LEU A 36 57.661 -1.052 9.514 1.00 0.00 H
592
+ ATOM 591 HD23 LEU A 36 56.280 -0.639 10.170 1.00 0.00 H
593
+ ATOM 592 N ALA A 37 53.645 0.311 5.711 1.00 0.00 N
594
+ ATOM 593 CA ALA A 37 52.170 0.483 5.743 1.00 0.00 C
595
+ ATOM 594 C ALA A 37 51.505 -0.755 6.346 1.00 0.00 C
596
+ ATOM 595 O ALA A 37 52.033 -1.849 6.295 1.00 0.00 O
597
+ ATOM 596 CB ALA A 37 51.650 0.701 4.321 1.00 0.00 C
598
+ ATOM 597 H ALA A 37 53.937 -0.299 5.180 1.00 0.00 H
599
+ ATOM 598 HA ALA A 37 51.955 1.254 6.291 1.00 0.00 H
600
+ ATOM 599 HB1 ALA A 37 50.687 0.813 4.342 1.00 0.00 H
601
+ ATOM 600 HB2 ALA A 37 52.060 1.496 3.945 1.00 0.00 H
602
+ ATOM 601 HB3 ALA A 37 51.874 -0.068 3.773 1.00 0.00 H
603
+ ATOM 602 N HIS A 38 50.344 -0.581 6.916 1.00 0.00 N
604
+ ATOM 603 CA HIS A 38 49.622 -1.731 7.527 1.00 0.00 C
605
+ ATOM 604 C HIS A 38 48.238 -1.851 6.880 1.00 0.00 C
606
+ ATOM 605 O HIS A 38 47.452 -0.925 6.899 1.00 0.00 O
607
+ ATOM 606 CB HIS A 38 49.476 -1.490 9.035 1.00 0.00 C
608
+ ATOM 607 CG HIS A 38 48.399 -2.379 9.599 1.00 0.00 C
609
+ ATOM 608 ND1 HIS A 38 48.678 -3.611 10.169 1.00 0.00 N
610
+ ATOM 609 CD2 HIS A 38 47.038 -2.225 9.687 1.00 0.00 C
611
+ ATOM 610 CE1 HIS A 38 47.510 -4.146 10.570 1.00 0.00 C
612
+ ATOM 611 NE2 HIS A 38 46.478 -3.342 10.300 1.00 0.00 N
613
+ ATOM 612 H HIS A 38 49.938 0.175 6.974 1.00 0.00 H
614
+ ATOM 613 HA HIS A 38 50.117 -2.552 7.382 1.00 0.00 H
615
+ ATOM 614 HB2 HIS A 38 50.319 -1.668 9.481 1.00 0.00 H
616
+ ATOM 615 HB3 HIS A 38 49.258 -0.560 9.201 1.00 0.00 H
617
+ ATOM 616 HD1 HIS A 38 49.456 -3.969 10.251 1.00 0.00 H
618
+ ATOM 617 HD2 HIS A 38 46.562 -1.486 9.383 1.00 0.00 H
619
+ ATOM 618 HE1 HIS A 38 47.431 -4.975 10.985 1.00 0.00 H
620
+ ATOM 619 HE2 HIS A 38 45.647 -3.484 10.469 1.00 0.00 H
621
+ ATOM 620 N SER A 39 47.935 -2.984 6.307 1.00 0.00 N
622
+ ATOM 621 CA SER A 39 46.604 -3.158 5.661 1.00 0.00 C
623
+ ATOM 622 C SER A 39 45.541 -3.394 6.736 1.00 0.00 C
624
+ ATOM 623 O SER A 39 45.735 -4.163 7.656 1.00 0.00 O
625
+ ATOM 624 CB SER A 39 46.649 -4.359 4.716 1.00 0.00 C
626
+ ATOM 625 OG SER A 39 47.820 -4.281 3.913 1.00 0.00 O
627
+ ATOM 626 H SER A 39 48.454 -3.668 6.266 1.00 0.00 H
628
+ ATOM 627 HA SER A 39 46.382 -2.359 5.158 1.00 0.00 H
629
+ ATOM 628 HB2 SER A 39 46.648 -5.185 5.225 1.00 0.00 H
630
+ ATOM 629 HB3 SER A 39 45.859 -4.371 4.154 1.00 0.00 H
631
+ ATOM 630 HG SER A 39 47.848 -4.941 3.394 1.00 0.00 H
632
+ ATOM 631 N LEU A 40 44.418 -2.737 6.627 1.00 0.00 N
633
+ ATOM 632 CA LEU A 40 43.344 -2.924 7.642 1.00 0.00 C
634
+ ATOM 633 C LEU A 40 42.424 -4.066 7.206 1.00 0.00 C
635
+ ATOM 634 O LEU A 40 41.606 -4.543 7.968 1.00 0.00 O
636
+ ATOM 635 CB LEU A 40 42.532 -1.634 7.768 1.00 0.00 C
637
+ ATOM 636 CG LEU A 40 43.468 -0.471 8.097 1.00 0.00 C
638
+ ATOM 637 CD1 LEU A 40 42.731 0.853 7.887 1.00 0.00 C
639
+ ATOM 638 CD2 LEU A 40 43.918 -0.577 9.556 1.00 0.00 C
640
+ ATOM 639 H LEU A 40 44.233 -2.182 5.996 1.00 0.00 H
641
+ ATOM 640 HA LEU A 40 43.743 -3.140 8.499 1.00 0.00 H
642
+ ATOM 641 HB2 LEU A 40 42.059 -1.456 6.940 1.00 0.00 H
643
+ ATOM 642 HB3 LEU A 40 41.862 -1.729 8.463 1.00 0.00 H
644
+ ATOM 643 HG LEU A 40 44.243 -0.505 7.515 1.00 0.00 H
645
+ ATOM 644 HD11 LEU A 40 43.325 1.591 8.096 1.00 0.00 H
646
+ ATOM 645 HD12 LEU A 40 42.444 0.921 6.963 1.00 0.00 H
647
+ ATOM 646 HD13 LEU A 40 41.956 0.888 8.469 1.00 0.00 H
648
+ ATOM 647 HD21 LEU A 40 44.512 0.160 9.766 1.00 0.00 H
649
+ ATOM 648 HD22 LEU A 40 43.142 -0.542 10.137 1.00 0.00 H
650
+ ATOM 649 HD23 LEU A 40 44.385 -1.416 9.691 1.00 0.00 H
651
+ ATOM 650 N THR A 41 42.550 -4.508 5.985 1.00 0.00 N
652
+ ATOM 651 CA THR A 41 41.683 -5.619 5.500 1.00 0.00 C
653
+ ATOM 652 C THR A 41 41.925 -6.865 6.354 1.00 0.00 C
654
+ ATOM 653 O THR A 41 41.042 -7.342 7.038 1.00 0.00 O
655
+ ATOM 654 CB THR A 41 42.019 -5.928 4.039 1.00 0.00 C
656
+ ATOM 655 OG1 THR A 41 41.999 -4.723 3.286 1.00 0.00 O
657
+ ATOM 656 CG2 THR A 41 40.988 -6.904 3.472 1.00 0.00 C
658
+ ATOM 657 H THR A 41 43.112 -4.204 5.409 1.00 0.00 H
659
+ ATOM 658 HA THR A 41 40.752 -5.356 5.569 1.00 0.00 H
660
+ ATOM 659 HB THR A 41 42.901 -6.328 3.987 1.00 0.00 H
661
+ ATOM 660 HG1 THR A 41 42.062 -4.903 2.468 1.00 0.00 H
662
+ ATOM 661 HG21 THR A 41 41.202 -7.099 2.546 1.00 0.00 H
663
+ ATOM 662 HG22 THR A 41 41.003 -7.726 3.987 1.00 0.00 H
664
+ ATOM 663 HG23 THR A 41 40.104 -6.507 3.523 1.00 0.00 H
665
+ ATOM 664 N THR A 42 43.117 -7.396 6.320 1.00 0.00 N
666
+ ATOM 665 CA THR A 42 43.414 -8.611 7.129 1.00 0.00 C
667
+ ATOM 666 C THR A 42 44.186 -8.210 8.388 1.00 0.00 C
668
+ ATOM 667 O THR A 42 44.033 -8.803 9.437 1.00 0.00 O
669
+ ATOM 668 CB THR A 42 44.258 -9.582 6.300 1.00 0.00 C
670
+ ATOM 669 OG1 THR A 42 43.982 -9.386 4.920 1.00 0.00 O
671
+ ATOM 670 CG2 THR A 42 43.919 -11.020 6.692 1.00 0.00 C
672
+ ATOM 671 H THR A 42 43.775 -7.097 5.854 1.00 0.00 H
673
+ ATOM 672 HA THR A 42 42.583 -9.041 7.383 1.00 0.00 H
674
+ ATOM 673 HB THR A 42 45.199 -9.418 6.468 1.00 0.00 H
675
+ ATOM 674 HG1 THR A 42 44.393 -9.962 4.467 1.00 0.00 H
676
+ ATOM 675 HG21 THR A 42 44.455 -11.634 6.166 1.00 0.00 H
677
+ ATOM 676 HG22 THR A 42 44.109 -11.152 7.634 1.00 0.00 H
678
+ ATOM 677 HG23 THR A 42 42.978 -11.188 6.525 1.00 0.00 H
679
+ ATOM 678 N GLY A 43 45.016 -7.207 8.292 1.00 0.00 N
680
+ ATOM 679 CA GLY A 43 45.798 -6.770 9.483 1.00 0.00 C
681
+ ATOM 680 C GLY A 43 47.228 -7.302 9.379 1.00 0.00 C
682
+ ATOM 681 O GLY A 43 47.701 -8.011 10.244 1.00 0.00 O
683
+ ATOM 682 H GLY A 43 45.159 -6.756 7.574 1.00 0.00 H
684
+ ATOM 683 HA2 GLY A 43 45.806 -5.802 9.539 1.00 0.00 H
685
+ ATOM 684 HA3 GLY A 43 45.379 -7.097 10.294 1.00 0.00 H
686
+ ATOM 685 N GLN A 44 47.921 -6.966 8.324 1.00 0.00 N
687
+ ATOM 686 CA GLN A 44 49.320 -7.455 8.164 1.00 0.00 C
688
+ ATOM 687 C GLN A 44 50.245 -6.272 7.862 1.00 0.00 C
689
+ ATOM 688 O GLN A 44 49.854 -5.313 7.226 1.00 0.00 O
690
+ ATOM 689 CB GLN A 44 49.381 -8.455 7.008 1.00 0.00 C
691
+ ATOM 690 CG GLN A 44 48.833 -9.807 7.469 1.00 0.00 C
692
+ ATOM 691 CD GLN A 44 49.391 -10.914 6.573 1.00 0.00 C
693
+ ATOM 692 OE1 GLN A 44 50.572 -11.197 6.600 1.00 0.00 O
694
+ ATOM 693 NE2 GLN A 44 48.585 -11.557 5.772 1.00 0.00 N
695
+ ATOM 694 H GLN A 44 47.632 -6.467 7.686 1.00 0.00 H
696
+ ATOM 695 HA GLN A 44 49.606 -7.888 8.984 1.00 0.00 H
697
+ ATOM 696 HB2 GLN A 44 48.864 -8.126 6.256 1.00 0.00 H
698
+ ATOM 697 HB3 GLN A 44 50.296 -8.554 6.702 1.00 0.00 H
699
+ ATOM 698 HG2 GLN A 44 49.080 -9.969 8.393 1.00 0.00 H
700
+ ATOM 699 HG3 GLN A 44 47.864 -9.804 7.431 1.00 0.00 H
701
+ ATOM 700 HE21 GLN A 44 47.749 -11.357 5.752 1.00 0.00 H
702
+ ATOM 701 HE22 GLN A 44 48.890 -12.180 5.264 1.00 0.00 H
703
+ ATOM 702 N THR A 45 51.470 -6.334 8.310 1.00 0.00 N
704
+ ATOM 703 CA THR A 45 52.418 -5.215 8.044 1.00 0.00 C
705
+ ATOM 704 C THR A 45 53.164 -5.483 6.735 1.00 0.00 C
706
+ ATOM 705 O THR A 45 53.267 -6.607 6.284 1.00 0.00 O
707
+ ATOM 706 CB THR A 45 53.424 -5.112 9.200 1.00 0.00 C
708
+ ATOM 707 OG1 THR A 45 52.819 -4.431 10.289 1.00 0.00 O
709
+ ATOM 708 CG2 THR A 45 54.670 -4.341 8.746 1.00 0.00 C
710
+ ATOM 709 H THR A 45 51.794 -6.989 8.764 1.00 0.00 H
711
+ ATOM 710 HA THR A 45 51.927 -4.382 7.971 1.00 0.00 H
712
+ ATOM 711 HB THR A 45 53.686 -6.005 9.475 1.00 0.00 H
713
+ ATOM 712 HG1 THR A 45 53.402 -4.253 10.867 1.00 0.00 H
714
+ ATOM 713 HG21 THR A 45 55.299 -4.281 9.482 1.00 0.00 H
715
+ ATOM 714 HG22 THR A 45 55.085 -4.806 8.003 1.00 0.00 H
716
+ ATOM 715 HG23 THR A 45 54.414 -3.448 8.466 1.00 0.00 H
717
+ ATOM 716 N GLY A 46 53.691 -4.457 6.127 1.00 0.00 N
718
+ ATOM 717 CA GLY A 46 54.435 -4.652 4.854 1.00 0.00 C
719
+ ATOM 718 C GLY A 46 54.900 -3.298 4.321 1.00 0.00 C
720
+ ATOM 719 O GLY A 46 54.102 -2.433 4.014 1.00 0.00 O
721
+ ATOM 720 H GLY A 46 53.646 -3.644 6.405 1.00 0.00 H
722
+ ATOM 721 HA2 GLY A 46 55.199 -5.232 5.000 1.00 0.00 H
723
+ ATOM 722 HA3 GLY A 46 53.867 -5.090 4.201 1.00 0.00 H
724
+ ATOM 723 N TYR A 47 56.183 -3.104 4.202 1.00 0.00 N
725
+ ATOM 724 CA TYR A 47 56.680 -1.809 3.679 1.00 0.00 C
726
+ ATOM 725 C TYR A 47 55.961 -1.500 2.369 1.00 0.00 C
727
+ ATOM 726 O TYR A 47 55.150 -2.274 1.899 1.00 0.00 O
728
+ ATOM 727 CB TYR A 47 58.187 -1.884 3.442 1.00 0.00 C
729
+ ATOM 728 CG TYR A 47 58.908 -1.298 4.630 1.00 0.00 C
730
+ ATOM 729 CD1 TYR A 47 58.961 0.089 4.804 1.00 0.00 C
731
+ ATOM 730 CD2 TYR A 47 59.528 -2.142 5.557 1.00 0.00 C
732
+ ATOM 731 CE1 TYR A 47 59.636 0.631 5.903 1.00 0.00 C
733
+ ATOM 732 CE2 TYR A 47 60.203 -1.602 6.656 1.00 0.00 C
734
+ ATOM 733 CZ TYR A 47 60.259 -0.214 6.829 1.00 0.00 C
735
+ ATOM 734 OH TYR A 47 60.925 0.321 7.912 1.00 0.00 O
736
+ ATOM 735 H TYR A 47 56.790 -3.678 4.406 1.00 0.00 H
737
+ ATOM 736 HA TYR A 47 56.504 -1.106 4.324 1.00 0.00 H
738
+ ATOM 737 HB2 TYR A 47 58.458 -2.806 3.308 1.00 0.00 H
739
+ ATOM 738 HB3 TYR A 47 58.423 -1.399 2.636 1.00 0.00 H
740
+ ATOM 739 HD1 TYR A 47 58.547 0.651 4.189 1.00 0.00 H
741
+ ATOM 740 HD2 TYR A 47 59.491 -3.064 5.442 1.00 0.00 H
742
+ ATOM 741 HE1 TYR A 47 59.671 1.553 6.018 1.00 0.00 H
743
+ ATOM 742 HE2 TYR A 47 60.615 -2.165 7.272 1.00 0.00 H
744
+ ATOM 743 HH TYR A 47 60.852 1.158 7.901 1.00 0.00 H
745
+ ATOM 744 N ILE A 48 56.239 -0.375 1.780 1.00 0.00 N
746
+ ATOM 745 CA ILE A 48 55.559 -0.022 0.509 1.00 0.00 C
747
+ ATOM 746 C ILE A 48 56.361 1.065 -0.213 1.00 0.00 C
748
+ ATOM 747 O ILE A 48 56.915 1.945 0.419 1.00 0.00 O
749
+ ATOM 748 CB ILE A 48 54.157 0.499 0.824 1.00 0.00 C
750
+ ATOM 749 CG1 ILE A 48 54.235 1.485 1.992 1.00 0.00 C
751
+ ATOM 750 CG2 ILE A 48 53.254 -0.674 1.211 1.00 0.00 C
752
+ ATOM 751 CD1 ILE A 48 53.288 2.657 1.736 1.00 0.00 C
753
+ ATOM 752 H ILE A 48 56.802 0.207 2.070 1.00 0.00 H
754
+ ATOM 753 HA ILE A 48 55.497 -0.805 -0.060 1.00 0.00 H
755
+ ATOM 754 HB ILE A 48 53.793 0.945 0.044 1.00 0.00 H
756
+ ATOM 755 HG12 ILE A 48 53.997 1.039 2.820 1.00 0.00 H
757
+ ATOM 756 HG13 ILE A 48 55.144 1.808 2.095 1.00 0.00 H
758
+ ATOM 757 HG21 ILE A 48 52.364 -0.345 1.411 1.00 0.00 H
759
+ ATOM 758 HG22 ILE A 48 53.208 -1.304 0.475 1.00 0.00 H
760
+ ATOM 759 HG23 ILE A 48 53.618 -1.118 1.993 1.00 0.00 H
761
+ ATOM 760 HD11 ILE A 48 53.338 3.281 2.477 1.00 0.00 H
762
+ ATOM 761 HD12 ILE A 48 53.544 3.107 0.916 1.00 0.00 H
763
+ ATOM 762 HD13 ILE A 48 52.380 2.327 1.653 1.00 0.00 H
764
+ ATOM 763 N PRO A 49 56.389 0.979 -1.517 1.00 0.00 N
765
+ ATOM 764 CA PRO A 49 57.105 1.955 -2.355 1.00 0.00 C
766
+ ATOM 765 C PRO A 49 56.316 3.269 -2.418 1.00 0.00 C
767
+ ATOM 766 O PRO A 49 55.169 3.298 -2.816 1.00 0.00 O
768
+ ATOM 767 CB PRO A 49 57.185 1.268 -3.721 1.00 0.00 C
769
+ ATOM 768 CG PRO A 49 56.061 0.206 -3.746 1.00 0.00 C
770
+ ATOM 769 CD PRO A 49 55.707 -0.093 -2.278 1.00 0.00 C
771
+ ATOM 770 HA PRO A 49 57.983 2.191 -2.018 1.00 0.00 H
772
+ ATOM 771 HB2 PRO A 49 57.068 1.911 -4.438 1.00 0.00 H
773
+ ATOM 772 HB3 PRO A 49 58.053 0.855 -3.849 1.00 0.00 H
774
+ ATOM 773 HG2 PRO A 49 55.286 0.535 -4.228 1.00 0.00 H
775
+ ATOM 774 HG3 PRO A 49 56.357 -0.598 -4.200 1.00 0.00 H
776
+ ATOM 775 HD2 PRO A 49 54.748 -0.076 -2.134 1.00 0.00 H
777
+ ATOM 776 HD3 PRO A 49 56.018 -0.972 -2.010 1.00 0.00 H
778
+ ATOM 777 N SER A 50 56.922 4.351 -2.003 1.00 0.00 N
779
+ ATOM 778 CA SER A 50 56.215 5.664 -2.009 1.00 0.00 C
780
+ ATOM 779 C SER A 50 55.877 6.091 -3.440 1.00 0.00 C
781
+ ATOM 780 O SER A 50 54.890 6.759 -3.675 1.00 0.00 O
782
+ ATOM 781 CB SER A 50 57.116 6.718 -1.367 1.00 0.00 C
783
+ ATOM 782 OG SER A 50 58.468 6.457 -1.720 1.00 0.00 O
784
+ ATOM 783 H SER A 50 57.731 4.376 -1.713 1.00 0.00 H
785
+ ATOM 784 HA SER A 50 55.389 5.578 -1.509 1.00 0.00 H
786
+ ATOM 785 HB2 SER A 50 56.858 7.604 -1.665 1.00 0.00 H
787
+ ATOM 786 HB3 SER A 50 57.014 6.702 -0.403 1.00 0.00 H
788
+ ATOM 787 HG SER A 50 58.808 5.932 -1.159 1.00 0.00 H
789
+ ATOM 788 N ASN A 51 56.683 5.728 -4.398 1.00 0.00 N
790
+ ATOM 789 CA ASN A 51 56.392 6.133 -5.798 1.00 0.00 C
791
+ ATOM 790 C ASN A 51 55.147 5.394 -6.300 1.00 0.00 C
792
+ ATOM 791 O ASN A 51 54.648 5.661 -7.375 1.00 0.00 O
793
+ ATOM 792 CB ASN A 51 57.595 5.797 -6.681 1.00 0.00 C
794
+ ATOM 793 CG ASN A 51 57.829 4.287 -6.691 1.00 0.00 C
795
+ ATOM 794 OD1 ASN A 51 57.366 3.582 -5.818 1.00 0.00 O
796
+ ATOM 795 ND2 ASN A 51 58.534 3.758 -7.653 1.00 0.00 N
797
+ ATOM 796 H ASN A 51 57.395 5.258 -4.291 1.00 0.00 H
798
+ ATOM 797 HA ASN A 51 56.226 7.088 -5.834 1.00 0.00 H
799
+ ATOM 798 HB2 ASN A 51 57.441 6.114 -7.585 1.00 0.00 H
800
+ ATOM 799 HB3 ASN A 51 58.385 6.252 -6.351 1.00 0.00 H
801
+ ATOM 800 HD21 ASN A 51 58.671 2.909 -7.669 1.00 0.00 H
802
+ ATOM 801 HD22 ASN A 51 58.862 4.258 -8.271 1.00 0.00 H
803
+ ATOM 802 N TYR A 52 54.636 4.474 -5.526 1.00 0.00 N
804
+ ATOM 803 CA TYR A 52 53.418 3.724 -5.952 1.00 0.00 C
805
+ ATOM 804 C TYR A 52 52.216 4.190 -5.126 1.00 0.00 C
806
+ ATOM 805 O TYR A 52 51.094 3.776 -5.363 1.00 0.00 O
807
+ ATOM 806 CB TYR A 52 53.634 2.228 -5.726 1.00 0.00 C
808
+ ATOM 807 CG TYR A 52 54.038 1.575 -7.025 1.00 0.00 C
809
+ ATOM 808 CD1 TYR A 52 55.215 1.970 -7.666 1.00 0.00 C
810
+ ATOM 809 CD2 TYR A 52 53.235 0.574 -7.588 1.00 0.00 C
811
+ ATOM 810 CE1 TYR A 52 55.592 1.367 -8.870 1.00 0.00 C
812
+ ATOM 811 CE2 TYR A 52 53.613 -0.029 -8.794 1.00 0.00 C
813
+ ATOM 812 CZ TYR A 52 54.792 0.368 -9.435 1.00 0.00 C
814
+ ATOM 813 OH TYR A 52 55.165 -0.225 -10.624 1.00 0.00 O
815
+ ATOM 814 H TYR A 52 54.952 4.250 -4.758 1.00 0.00 H
816
+ ATOM 815 HA TYR A 52 53.251 3.890 -6.893 1.00 0.00 H
817
+ ATOM 816 HB2 TYR A 52 54.321 2.088 -5.055 1.00 0.00 H
818
+ ATOM 817 HB3 TYR A 52 52.821 1.822 -5.388 1.00 0.00 H
819
+ ATOM 818 HD1 TYR A 52 55.748 2.634 -7.292 1.00 0.00 H
820
+ ATOM 819 HD2 TYR A 52 52.452 0.310 -7.161 1.00 0.00 H
821
+ ATOM 820 HE1 TYR A 52 56.376 1.630 -9.296 1.00 0.00 H
822
+ ATOM 821 HE2 TYR A 52 53.081 -0.693 -9.169 1.00 0.00 H
823
+ ATOM 822 HH TYR A 52 55.966 -0.035 -10.793 1.00 0.00 H
824
+ ATOM 823 N VAL A 53 52.443 5.048 -4.162 1.00 0.00 N
825
+ ATOM 824 CA VAL A 53 51.321 5.552 -3.317 1.00 0.00 C
826
+ ATOM 825 C VAL A 53 51.351 7.079 -3.292 1.00 0.00 C
827
+ ATOM 826 O VAL A 53 52.320 7.701 -3.681 1.00 0.00 O
828
+ ATOM 827 CB VAL A 53 51.452 5.012 -1.885 1.00 0.00 C
829
+ ATOM 828 CG1 VAL A 53 52.892 5.170 -1.384 1.00 0.00 C
830
+ ATOM 829 CG2 VAL A 53 50.515 5.783 -0.953 1.00 0.00 C
831
+ ATOM 830 H VAL A 53 53.218 5.363 -3.962 1.00 0.00 H
832
+ ATOM 831 HA VAL A 53 50.480 5.247 -3.692 1.00 0.00 H
833
+ ATOM 832 HB VAL A 53 51.215 4.071 -1.889 1.00 0.00 H
834
+ ATOM 833 HG11 VAL A 53 52.960 4.825 -0.480 1.00 0.00 H
835
+ ATOM 834 HG12 VAL A 53 53.493 4.676 -1.964 1.00 0.00 H
836
+ ATOM 835 HG13 VAL A 53 53.136 6.109 -1.391 1.00 0.00 H
837
+ ATOM 836 HG21 VAL A 53 50.601 5.439 -0.050 1.00 0.00 H
838
+ ATOM 837 HG22 VAL A 53 50.750 6.724 -0.964 1.00 0.00 H
839
+ ATOM 838 HG23 VAL A 53 49.599 5.676 -1.254 1.00 0.00 H
840
+ ATOM 839 N ALA A 54 50.294 7.685 -2.834 1.00 0.00 N
841
+ ATOM 840 CA ALA A 54 50.251 9.174 -2.778 1.00 0.00 C
842
+ ATOM 841 C ALA A 54 49.319 9.617 -1.646 1.00 0.00 C
843
+ ATOM 842 O ALA A 54 48.398 8.910 -1.289 1.00 0.00 O
844
+ ATOM 843 CB ALA A 54 49.730 9.720 -4.109 1.00 0.00 C
845
+ ATOM 844 H ALA A 54 49.587 7.288 -2.548 1.00 0.00 H
846
+ ATOM 845 HA ALA A 54 51.144 9.516 -2.615 1.00 0.00 H
847
+ ATOM 846 HB1 ALA A 54 49.702 10.689 -4.073 1.00 0.00 H
848
+ ATOM 847 HB2 ALA A 54 50.320 9.441 -4.827 1.00 0.00 H
849
+ ATOM 848 HB3 ALA A 54 48.838 9.377 -4.273 1.00 0.00 H
850
+ ATOM 849 N PRO A 55 49.591 10.783 -1.116 1.00 0.00 N
851
+ ATOM 850 CA PRO A 55 48.797 11.362 -0.018 1.00 0.00 C
852
+ ATOM 851 C PRO A 55 47.496 11.962 -0.559 1.00 0.00 C
853
+ ATOM 852 O PRO A 55 47.506 12.938 -1.284 1.00 0.00 O
854
+ ATOM 853 CB PRO A 55 49.708 12.457 0.544 1.00 0.00 C
855
+ ATOM 854 CG PRO A 55 50.697 12.825 -0.589 1.00 0.00 C
856
+ ATOM 855 CD PRO A 55 50.716 11.631 -1.562 1.00 0.00 C
857
+ ATOM 856 HA PRO A 55 48.537 10.709 0.651 1.00 0.00 H
858
+ ATOM 857 HB2 PRO A 55 49.191 13.231 0.817 1.00 0.00 H
859
+ ATOM 858 HB3 PRO A 55 50.183 12.143 1.329 1.00 0.00 H
860
+ ATOM 859 HG2 PRO A 55 50.416 13.635 -1.043 1.00 0.00 H
861
+ ATOM 860 HG3 PRO A 55 51.583 12.993 -0.232 1.00 0.00 H
862
+ ATOM 861 HD2 PRO A 55 50.599 11.920 -2.481 1.00 0.00 H
863
+ ATOM 862 HD3 PRO A 55 51.559 11.153 -1.520 1.00 0.00 H
864
+ ATOM 863 N SER A 56 46.376 11.389 -0.213 1.00 0.00 N
865
+ ATOM 864 CA SER A 56 45.079 11.930 -0.709 1.00 0.00 C
866
+ ATOM 865 C SER A 56 44.856 13.328 -0.128 1.00 0.00 C
867
+ ATOM 866 O SER A 56 45.026 13.484 1.070 1.00 0.00 O
868
+ ATOM 867 CB SER A 56 43.941 11.009 -0.271 1.00 0.00 C
869
+ ATOM 868 OG SER A 56 42.712 11.505 -0.783 1.00 0.00 O
870
+ ATOM 869 OXT SER A 56 44.520 14.218 -0.892 1.00 0.00 O
871
+ ATOM 870 H SER A 56 46.314 10.699 0.296 1.00 0.00 H
872
+ ATOM 871 HA SER A 56 45.099 11.981 -1.677 1.00 0.00 H
873
+ ATOM 872 HB2 SER A 56 44.098 10.108 -0.594 1.00 0.00 H
874
+ ATOM 873 HB3 SER A 56 43.904 10.961 0.697 1.00 0.00 H
875
+ ATOM 874 HG SER A 56 42.827 12.279 -1.087 1.00 0.00 H
876
+ TER 875 SER A 56
877
+ END
1ryh/1ryh_ligand.mol2 ADDED
@@ -0,0 +1,108 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ryh_ligand
7
+ 45 47 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
+ 2 O1G -9.5890 72.0280 35.1350 O.co2 1 GNP -0.5454
15
+ 3 O2G -8.0480 72.6470 33.0800 O.co2 1 GNP -0.5454
16
+ 4 O3G -9.2550 74.2540 34.4380 O.co2 1 GNP -0.5454
17
+ 5 N3B -7.3600 73.1320 35.5270 N.am 1 GNP -0.1803
18
+ 6 PB -6.2810 72.0080 35.9460 P.3 1 GNP 0.2543
19
+ 7 O1B -6.8600 71.1520 36.9690 O.co2 1 GNP -0.6257
20
+ 8 O2B -5.7960 71.3870 34.7080 O.co2 1 GNP -0.6257
21
+ 9 O3A -5.0780 72.7350 36.6320 O.3 1 GNP -0.1431
22
+ 10 PA -3.6580 73.0790 36.0400 P.3 1 GNP 0.2949
23
+ 11 O1A -2.8320 71.8800 35.9170 O.co2 1 GNP -0.6129
24
+ 12 O2A -3.8790 74.0200 34.9130 O.co2 1 GNP -0.6129
25
+ 13 O5 -2.9460 73.9110 37.2140 O.3 1 GNP -0.2478
26
+ 14 C5 -3.6630 74.9820 37.8680 C.3 1 GNP 0.1128
27
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28
+ 16 O4 -2.1160 75.2220 39.6910 O.3 1 GNP -0.3363
29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
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42
+ 30 N2 2.3990 74.9380 43.8900 N.pl3 1 GNP -0.2807
43
+ 31 N3 1.1040 74.6400 41.9510 N.2 1 GNP -0.2765
44
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45
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46
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47
+ 35 H3 -4.2370 75.5360 37.1106 H 1 GNP 0.0648
48
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49
+ 37 H5 -1.8589 76.4909 36.6934 H 1 GNP 0.0648
50
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51
+ 39 H7 -0.5413 74.6389 37.4131 H 1 GNP 0.0676
52
+ 40 H8 0.9584 76.8082 38.4915 H 1 GNP 0.2101
53
+ 41 H9 -0.2541 76.0459 40.1365 H 1 GNP 0.0998
54
+ 42 H10 -1.0655 72.6134 38.4982 H 1 GNP 0.1179
55
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56
+ 44 H12 2.2382 75.9531 43.8225 H 1 GNP 0.1897
57
+ 45 H13 2.9698 74.5569 44.6580 H 1 GNP 0.1897
58
+ @<TRIPOS>BOND
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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105
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106
+ @<TRIPOS>SUBSTRUCTURE
107
+ 1 GNP 1
108
+
1ryh/1ryh_ligand.sdf ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1ryh_ligand
2
+ -I-interpret-
3
+
4
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6
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30
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31
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36
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37
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38
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40
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41
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42
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43
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44
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45
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46
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47
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48
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49
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50
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51
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52
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53
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54
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55
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104
+ 30 49 1 0 0 0
105
+ M END
106
+ $$$$
1ryh/1ryh_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ryh/1ryh_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1sw1/1sw1_ligand.mol2 ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1sw1_ligand
7
+ 23 23 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 13.5970 2.1320 15.1660 N.4 1 PBE 0.2527
14
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15
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16
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17
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18
+ 6 CE 14.4490 1.6270 16.2540 C.3 1 PBE -0.0399
19
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20
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21
+ 9 O 15.8980 3.2440 13.4280 O.co2 1 PBE -0.5643
22
+ 10 OXT 16.1370 3.8610 15.5430 O.co2 1 PBE -0.5643
23
+ 11 H1 12.0506 1.2408 16.3023 H 1 PBE 0.0815
24
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25
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26
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27
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28
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29
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30
+ 18 H8 14.1533 0.5972 16.5033 H 1 PBE 0.0778
31
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32
+ 20 H10 15.5007 1.6387 15.9317 H 1 PBE 0.0778
33
+ 21 H11 12.9050 1.8618 13.1924 H 1 PBE 0.0778
34
+ 22 H12 13.2261 0.3480 14.1044 H 1 PBE 0.0778
35
+ 23 H13 14.5960 1.3336 13.4892 H 1 PBE 0.0778
36
+ @<TRIPOS>BOND
37
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38
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39
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40
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41
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42
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43
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44
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46
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47
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48
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49
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51
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57
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+ 23 7 23 1
60
+ @<TRIPOS>SUBSTRUCTURE
61
+ 1 PBE 1
62
+
1sw1/1sw1_ligand.sdf ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1sw1_ligand
2
+ -I-interpret-
3
+
4
+ 24 24 0 0 0 0 0 0 0 0999 V2000
5
+ 13.5970 2.1320 15.1660 N 0 3 0 0 0
6
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7
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+ 9 24 1 0 0 0
53
+ M END
54
+ $$$$