Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
616332 | 5lo3 RC | 34032 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 ACE 0 HA1 ACE 0 13.884 -7.502 4.479
2 H2 ACE 0 HA2 ACE 0 14.406 -8.046 2.888
3 H3 ACE 0 HA3 ACE 0 12.897 -8.671 3.550
4 HA PRO 1 HA PRO 1 11.267 -5.231 1.047
5 HB2 PRO 1 HB2 PRO 1 8.837 -6.860 1.305
6 HB3 PRO 1 HB1 PRO 1 9.638 -6.272 -0.159
7 HG2 PRO 1 HG2 PRO 1 9.634 -8.864 0.523
8 HG3 PRO 1 HG1 PRO 1 10.983 -8.098 -0.337
9 HD2 PRO 1 HD2 PRO 1 10.762 -8.834 2.544
10 HD3 PRO 1 HD1 PRO 1 12.161 -8.931 1.454
11 HA PRO 2 HA PRO 2 9.221 -3.336 4.480
12 HB2 PRO 2 HB2 PRO 2 7.680 -1.498 3.233
13 HB3 PRO 2 HB1 PRO 2 9.448 -1.375 3.284
14 HG2 PRO 2 HG2 PRO 2 7.684 -2.204 1.060
15 HG3 PRO 2 HG1 PRO 2 9.227 -1.335 1.021
16 HD2 PRO 2 HD2 PRO 2 8.884 -4.044 0.492
17 HD3 PRO 2 HD1 PRO 2 10.421 -3.254 0.879
18 H THR 3 HN THR 3 6.951 -2.558 5.168
19 HA THR 3 HA THR 3 5.205 -4.752 5.253
20 HB THR 3 HB THR 3 3.553 -2.903 6.080
21 HG1 THR 3 HG1 THR 3 4.616 -1.088 5.328
22 HG21 THR 3 HG21 THR 3 6.126 -3.488 7.548
23 HG22 THR 3 HG22 THR 3 4.675 -4.491 7.559
24 HG23 THR 3 HG23 THR 3 4.641 -2.881 8.278
25 H LYS 4 HN LYS 4 4.362 -5.497 3.371
26 HA LYS 4 HA LYS 4 3.267 -3.621 1.452
27 HB2 LYS 4 HB2 LYS 4 2.928 -5.591 0.029
28 HB3 LYS 4 HB1 LYS 4 4.593 -5.399 0.547
29 HG2 LYS 4 HG2 LYS 4 4.263 -7.146 2.228
30 HG3 LYS 4 HG1 LYS 4 2.592 -7.342 1.679
31 HD2 LYS 4 HD2 LYS 4 3.568 -7.712 -0.629
32 HD3 LYS 4 HD1 LYS 4 5.132 -7.889 0.170
33 HE2 LYS 4 HE2 LYS 4 2.679 -9.547 0.751
34 HE3 LYS 4 HE1 LYS 4 4.037 -10.057 -0.248
35 HZ1 LYS 4 HZ1 LYS 4 5.480 -9.871 1.676
36 HZ2 LYS 4 HZ2 LYS 4 4.204 -10.934 1.993
37 HZ3 LYS 4 HZ3 LYS 4 4.181 -9.372 2.636
38 HA PRO 5 HA PRO 5 -0.755 -4.128 3.241
39 HB2 PRO 5 HB2 PRO 5 -2.069 -2.442 1.586
40 HB3 PRO 5 HB1 PRO 5 -0.968 -1.857 2.847
41 HG2 PRO 5 HG2 PRO 5 -0.523 -2.106 -0.076
42 HG3 PRO 5 HG1 PRO 5 0.029 -0.855 1.053
43 HD2 PRO 5 HD2 PRO 5 1.594 -2.927 0.130
44 HD3 PRO 5 HD1 PRO 5 1.892 -2.019 1.624
45 H THR 6 HN THR 6 -2.785 -5.030 2.701
46 HA THR 6 HA THR 6 -2.714 -6.979 0.624
47 HB THR 6 HB THR 6 -3.895 -7.432 2.719
48 HG1 THR 6 HG1 THR 6 -4.956 -8.707 1.414
49 HG21 THR 6 HG21 THR 6 -6.026 -6.354 3.235
50 HG22 THR 6 HG22 THR 6 -5.846 -5.307 1.828
51 HG23 THR 6 HG23 THR 6 -4.722 -5.169 3.178
52 H LYS 7 HN LYS 7 -3.976 -7.095 -1.236
53 HA LYS 7 HA LYS 7 -4.378 -4.546 -2.497
54 HB2 LYS 7 HB2 LYS 7 -4.917 -7.320 -3.565
55 HB3 LYS 7 HB1 LYS 7 -4.797 -5.844 -4.512
56 HG2 LYS 7 HG2 LYS 7 -2.570 -7.121 -2.937
57 HG3 LYS 7 HG1 LYS 7 -2.764 -7.161 -4.690
58 HD2 LYS 7 HD2 LYS 7 -2.595 -4.698 -4.728
59 HD3 LYS 7 HD1 LYS 7 -2.319 -4.710 -2.988
60 HE2 LYS 7 HE2 LYS 7 -0.222 -4.513 -4.239
61 HE3 LYS 7 HE1 LYS 7 -0.284 -5.997 -3.290
62 HZ1 LYS 7 HZ1 LYS 7 0.590 -6.318 -5.551
63 HZ2 LYS 7 HZ2 LYS 7 -0.896 -5.831 -6.194
64 HZ3 LYS 7 HZ3 LYS 7 -0.797 -7.238 -5.259
65 HA PRO 8 HA PRO 8 -8.742 -4.493 -1.550
66 HB2 PRO 8 HB2 PRO 8 -9.081 -2.159 -3.173
67 HB3 PRO 8 HB1 PRO 8 -8.964 -2.247 -1.409
68 HG2 PRO 8 HG2 PRO 8 -7.101 -1.082 -3.067
69 HG3 PRO 8 HG1 PRO 8 -6.816 -1.606 -1.399
70 HD2 PRO 8 HD2 PRO 8 -6.056 -2.933 -3.946
71 HD3 PRO 8 HD1 PRO 8 -5.231 -2.927 -2.373
72 H GLY 9 HN GLY 9 -9.452 -6.267 -2.707
73 HA2 GLY 9 HA2 GLY 9 -10.145 -5.827 -5.525
74 HA3 GLY 9 HA1 GLY 9 -10.132 -7.379 -4.710
75 H ASP 10 HN ASP 10 -11.702 -7.581 -2.919
76 HA ASP 10 HA ASP 10 -14.319 -6.732 -3.816
77 HB2 ASP 10 HB2 ASP 10 -14.073 -9.037 -3.114
78 HB3 ASP 10 HB1 ASP 10 -13.431 -8.534 -1.555
79 H ASN 11 HN ASN 11 -12.028 -5.957 -1.406
80 HA ASN 11 HA ASN 11 -13.927 -4.355 0.137
81 HB2 ASN 11 HB2 ASN 11 -11.011 -4.965 0.682
82 HB3 ASN 11 HB1 ASN 11 -12.112 -4.131 1.772
83 HD21 ASN 11 HD21 ASN 11 -13.739 -5.308 2.813
84 HD22 ASN 11 HD22 ASN 11 -13.671 -7.032 2.937
85 H ALA 12 HN ALA 12 -12.898 -3.728 -2.588
86 HA ALA 12 HA ALA 12 -10.985 -1.613 -2.356
87 HB1 ALA 12 HB1 ALA 12 -12.703 -2.448 -4.673
88 HB2 ALA 12 HB2 ALA 12 -11.083 -3.046 -4.309
89 HB3 ALA 12 HB3 ALA 12 -11.323 -1.354 -4.751
90 H THR 13 HN THR 13 -13.466 -1.223 -0.866
91 HA THR 13 HA THR 13 -15.085 0.760 -2.038
92 HB THR 13 HB THR 13 -15.598 1.429 0.323
93 HG1 THR 13 HG1 THR 13 -14.650 -0.021 1.950
94 HG21 THR 13 HG21 THR 13 -15.678 -1.536 -0.239
95 HG22 THR 13 HG22 THR 13 -16.877 -0.346 -0.745
96 HG23 THR 13 HG23 THR 13 -16.648 -0.692 0.968
97 HA PRO 14 HA PRO 14 -12.561 4.392 -2.270
98 HB2 PRO 14 HB2 PRO 14 -14.742 5.765 -0.760
99 HB3 PRO 14 HB1 PRO 14 -13.987 6.208 -2.302
100 HG2 PRO 14 HG2 PRO 14 -16.410 5.153 -2.244
101 HG3 PRO 14 HG1 PRO 14 -15.248 4.724 -3.515
102 HD2 PRO 14 HD2 PRO 14 -16.131 3.140 -1.157
103 HD3 PRO 14 HD1 PRO 14 -15.674 2.596 -2.784
104 H GLU 15 HN GLU 15 -14.064 3.534 0.769
105 HA GLU 15 HA GLU 15 -12.521 5.183 2.467
106 HB2 GLU 15 HB2 GLU 15 -13.920 2.587 3.079
107 HB3 GLU 15 HB1 GLU 15 -13.399 3.782 4.255
108 HG2 GLU 15 HG2 GLU 15 -14.969 5.387 3.394
109 HG3 GLU 15 HG1 GLU 15 -15.425 4.292 2.091
110 H LYS 16 HN LYS 16 -12.309 1.678 1.809
111 HA LYS 16 HA LYS 16 -9.886 1.426 3.316
112 HB2 LYS 16 HB2 LYS 16 -11.669 -0.360 2.971
113 HB3 LYS 16 HB1 LYS 16 -10.996 -0.585 1.366
114 HG2 LYS 16 HG2 LYS 16 -8.883 -1.265 2.281
115 HG3 LYS 16 HG1 LYS 16 -9.423 -0.880 3.917
116 HD2 LYS 16 HD2 LYS 16 -11.213 -2.590 3.660
117 HD3 LYS 16 HD1 LYS 16 -10.511 -3.027 2.102
118 HE2 LYS 16 HE2 LYS 16 -9.027 -3.124 4.721
119 HE3 LYS 16 HE1 LYS 16 -9.834 -4.507 3.987
120 HZ1 LYS 16 HZ1 LYS 16 -7.486 -4.496 3.479
121 HZ2 LYS 16 HZ2 LYS 16 -7.603 -2.962 2.783
122 HZ3 LYS 16 HZ3 LYS 16 -8.383 -4.278 2.064
123 H LEU 17 HN LEU 17 -10.732 1.836 -0.037
124 HA LEU 17 HA LEU 17 -8.268 1.258 -1.216
125 HB2 LEU 17 HB2 LEU 17 -10.345 1.589 -2.467
126 HB3 LEU 17 HB1 LEU 17 -10.363 3.278 -2.009
127 HG LEU 17 HG LEU 17 -8.256 3.600 -3.304
128 HD11 LEU 17 HD11 LEU 17 -7.751 1.815 -4.998
129 HD12 LEU 17 HD12 LEU 17 -8.771 0.731 -4.051
130 HD13 LEU 17 HD13 LEU 17 -7.314 1.422 -3.338
131 HD21 LEU 17 HD21 LEU 17 -10.402 4.164 -4.261
132 HD22 LEU 17 HD22 LEU 17 -10.633 2.496 -4.787
133 HD23 LEU 17 HD23 LEU 17 -9.352 3.477 -5.502
134 H ALA 18 HN ALA 18 -9.507 4.197 0.293
135 HA ALA 18 HA ALA 18 -7.278 5.841 -0.330
136 HB1 ALA 18 HB1 ALA 18 -8.145 7.341 1.392
137 HB2 ALA 18 HB2 ALA 18 -9.247 6.081 1.947
138 HB3 ALA 18 HB3 ALA 18 -9.439 6.774 0.337
139 H LYS 19 HN LYS 19 -8.075 3.725 2.377
140 HA LYS 19 HA LYS 19 -5.876 4.281 4.031
141 HB2 LYS 19 HB2 LYS 19 -7.873 2.911 4.660
142 HB3 LYS 19 HB1 LYS 19 -7.263 1.620 3.638
143 HG2 LYS 19 HG2 LYS 19 -5.198 1.602 5.072
144 HG3 LYS 19 HG1 LYS 19 -6.046 2.697 6.167
145 HD2 LYS 19 HD2 LYS 19 -7.885 0.991 6.290
146 HD3 LYS 19 HD1 LYS 19 -6.836 -0.108 5.396
147 HE2 LYS 19 HE2 LYS 19 -6.619 -0.613 7.718
148 HE3 LYS 19 HE1 LYS 19 -5.131 0.177 7.195
149 HZ1 LYS 19 HZ1 LYS 19 -5.924 2.241 8.153
150 HZ2 LYS 19 HZ2 LYS 19 -5.912 1.026 9.326
151 HZ3 LYS 19 HZ3 LYS 19 -7.371 1.506 8.622
152 HN1 0A1 20 HN 0A1 20 -6.333 1.935 1.441
153 HA 0A1 20 HA 0A1 20 -3.805 0.745 1.457
154 HBC1 0A1 20 HB1 0A1 20 -5.755 1.225 -0.806
155 HBC2 0A1 20 HB2 0A1 20 -5.684 -0.188 0.233
156 HD1 0A1 20 HD1 0A1 20 -4.681 1.188 -2.854
157 HD2 0A1 20 HD2 0A1 20 -3.478 -1.575 0.144
158 HE1 0A1 20 HE1 0A1 20 -3.236 0.066 -4.484
159 HE2 0A1 20 HE2 0A1 20 -2.026 -2.715 -1.481
160 HMC1 0A1 20 HM1 0A1 20 -2.072 -2.831 -5.878
161 HMC2 0A1 20 HM2 0A1 20 -1.730 -1.099 -5.830
162 HMC3 0A1 20 HM3 0A1 20 -3.291 -1.699 -5.282
163 H GLN 21 HN GLN 21 -5.012 3.531 -0.386
164 HA GLN 21 HA GLN 21 -2.631 4.089 -1.772
165 HB2 GLN 21 HB2 GLN 21 -4.908 5.892 -0.949
166 HB3 GLN 21 HB1 GLN 21 -3.617 6.381 -2.036
167 HG2 GLN 21 HG2 GLN 21 -5.545 4.124 -2.494
168 HG3 GLN 21 HG1 GLN 21 -5.619 5.716 -3.248
169 HE21 GLN 21 HE21 GLN 21 -5.332 3.045 -4.440
170 HE22 GLN 21 HE22 GLN 21 -3.883 3.098 -5.379
171 H ALA 22 HN ALA 22 -3.856 5.239 1.324
172 HA ALA 22 HA ALA 22 -1.769 7.091 1.825
173 HB1 ALA 22 HB1 ALA 22 -2.573 7.111 4.124
174 HB2 ALA 22 HB2 ALA 22 -3.532 5.664 3.815
175 HB3 ALA 22 HB3 ALA 22 -3.925 7.173 2.994
176 H ASP 23 HN ASP 23 -2.098 3.662 2.343
177 HA ASP 23 HA ASP 23 0.194 3.458 4.060
178 HB2 ASP 23 HB2 ASP 23 -1.786 1.857 4.064
179 HB3 ASP 23 HB1 ASP 23 -1.139 1.201 2.563
180 H LEU 24 HN LEU 24 -0.507 3.175 0.652
181 HA LEU 24 HA LEU 24 1.905 2.047 -0.218
182 HB2 LEU 24 HB2 LEU 24 0.070 4.013 -1.573
183 HB3 LEU 24 HB1 LEU 24 1.434 3.253 -2.369
184 HG LEU 24 HG LEU 24 -1.005 1.853 -1.278
185 HD11 LEU 24 HD11 LEU 24 -1.427 1.333 -3.626
186 HD12 LEU 24 HD12 LEU 24 -0.015 2.284 -4.089
187 HD13 LEU 24 HD13 LEU 24 -1.404 3.073 -3.341
188 HD21 LEU 24 HD21 LEU 24 0.939 0.446 -0.968
189 HD22 LEU 24 HD22 LEU 24 1.447 0.734 -2.631
190 HD23 LEU 24 HD23 LEU 24 -0.033 -0.167 -2.304
191 H ALA 25 HN ALA 25 1.107 5.244 0.859
192 HA ALA 25 HA ALA 25 3.289 6.664 -0.165
193 HB1 ALA 25 HB1 ALA 25 2.845 8.282 1.603
194 HB2 ALA 25 HB2 ALA 25 1.833 7.102 2.438
195 HB3 ALA 25 HB3 ALA 25 1.339 7.731 0.867
196 H LYS 26 HN LYS 26 2.972 4.506 2.520
197 HA LYS 26 HA LYS 26 5.655 5.074 3.496
198 HB2 LYS 26 HB2 LYS 26 3.560 3.114 4.449
199 HB3 LYS 26 HB1 LYS 26 5.106 3.396 5.230
200 HG2 LYS 26 HG2 LYS 26 2.904 5.419 4.893
201 HG3 LYS 26 HG1 LYS 26 3.313 4.565 6.380
202 HD2 LYS 26 HD2 LYS 26 5.590 5.590 6.249
203 HD3 LYS 26 HD1 LYS 26 5.019 6.552 4.886
204 HE2 LYS 26 HE2 LYS 26 3.918 6.595 7.693
205 HE3 LYS 26 HE1 LYS 26 4.913 7.840 6.942
206 HZ1 LYS 26 HZ1 LYS 26 3.145 8.225 5.335
207 HZ2 LYS 26 HZ2 LYS 26 2.584 8.446 6.914
208 HZ3 LYS 26 HZ3 LYS 26 2.193 7.037 6.069
209 HN1 0A1 27 HN 0A1 27 3.809 2.406 2.067
210 HA 0A1 27 HA 0A1 27 5.875 0.502 2.084
211 HBC1 0A1 27 HB1 0A1 27 3.411 0.753 0.358
212 HBC2 0A1 27 HB2 0A1 27 3.622 -0.245 1.791
213 HD1 0A1 27 HD1 0A1 27 3.595 -0.263 -1.714
214 HD2 0A1 27 HD2 0A1 27 5.582 -2.027 1.605
215 HE1 0A1 27 HE1 0A1 27 4.296 -2.128 -3.138
216 HE2 0A1 27 HE2 0A1 27 6.283 -3.912 0.190
217 HMC1 0A1 27 HM1 0A1 27 4.579 -5.545 -3.433
218 HMC2 0A1 27 HM2 0A1 27 5.030 -4.072 -4.296
219 HMC3 0A1 27 HM3 0A1 27 3.794 -4.009 -3.043
220 H GLN 28 HN GLN 28 4.708 2.520 -0.623
221 HA GLN 28 HA GLN 28 6.519 1.437 -2.489
222 HB2 GLN 28 HB2 GLN 28 4.998 4.043 -2.534
223 HB3 GLN 28 HB1 GLN 28 5.866 3.373 -3.909
224 HG2 GLN 28 HG2 GLN 28 4.422 1.399 -3.850
225 HG3 GLN 28 HG1 GLN 28 3.543 2.093 -2.489
226 HE21 GLN 28 HE21 GLN 28 2.584 1.326 -5.119
227 HE22 GLN 28 HE22 GLN 28 1.881 2.749 -5.807
228 H LYS 29 HN LYS 29 6.849 3.932 -0.140
229 HA LYS 29 HA LYS 29 9.048 5.305 -1.207
230 HB2 LYS 29 HB2 LYS 29 7.791 6.252 0.599
231 HB3 LYS 29 HB1 LYS 29 8.094 4.852 1.619
232 HG2 LYS 29 HG2 LYS 29 10.436 5.413 1.730
233 HG3 LYS 29 HG1 LYS 29 10.176 6.787 0.657
234 HD2 LYS 29 HD2 LYS 29 8.861 7.915 2.281
235 HD3 LYS 29 HD1 LYS 29 8.760 6.474 3.295
236 HE2 LYS 29 HE2 LYS 29 11.282 8.009 2.680
237 HE3 LYS 29 HE1 LYS 29 10.357 8.122 4.177
238 HZ1 LYS 29 HZ1 LYS 29 12.194 6.627 4.475
239 HZ2 LYS 29 HZ2 LYS 29 11.738 5.707 3.136
240 HZ3 LYS 29 HZ3 LYS 29 10.760 5.732 4.514
241 H ASP 30 HN ASP 30 8.971 2.760 1.309
242 HA ASP 30 HA ASP 30 11.779 2.326 1.242
243 HB2 ASP 30 HB2 ASP 30 10.295 1.735 3.169
244 HB3 ASP 30 HB1 ASP 30 9.643 0.415 2.206
245 H LEU 31 HN LEU 31 9.047 0.931 -0.424
246 HA LEU 31 HA LEU 31 10.298 -1.339 -1.475
247 HB2 LEU 31 HB2 LEU 31 7.825 -0.809 -1.385
248 HB3 LEU 31 HB1 LEU 31 8.069 0.257 -2.740
249 HG LEU 31 HG LEU 31 7.066 -2.021 -3.214
250 HD11 LEU 31 HD11 LEU 31 9.543 -1.211 -4.702
251 HD12 LEU 31 HD12 LEU 31 7.912 -0.595 -4.958
252 HD13 LEU 31 HD13 LEU 31 8.279 -2.283 -5.305
253 HD21 LEU 31 HD21 LEU 31 8.458 -3.922 -3.373
254 HD22 LEU 31 HD22 LEU 31 8.686 -3.263 -1.753
255 HD23 LEU 31 HD23 LEU 31 9.904 -2.989 -3.004
256 H ALA 32 HN ALA 32 10.062 1.977 -2.685
257 HA ALA 32 HA ALA 32 11.261 1.525 -5.198
258 HB1 ALA 32 HB1 ALA 32 10.010 3.567 -4.629
259 HB2 ALA 32 HB2 ALA 32 11.609 3.920 -5.283
260 HB3 ALA 32 HB3 ALA 32 11.317 4.049 -3.548
261 H ASP 33 HN ASP 33 12.604 2.210 -2.018
262 HA ASP 33 HA ASP 33 15.304 2.490 -2.882
263 HB2 ASP 33 HB2 ASP 33 14.492 3.345 -0.702
264 HB3 ASP 33 HB1 ASP 33 14.232 1.690 -0.162
265 HN1 0A1 34 HN 0A1 34 13.371 -0.163 -1.610
266 HA 0A1 34 HA 0A1 34 15.362 -2.133 -1.511
267 HBC1 0A1 34 HB1 0A1 34 12.403 -2.466 -1.990
268 HBC2 0A1 34 HB2 0A1 34 13.155 -2.303 -0.412
269 HD1 0A1 34 HD1 0A1 34 11.888 -4.595 -2.707
270 HD2 0A1 34 HD2 0A1 34 15.120 -4.073 0.009
271 HE1 0A1 34 HE1 0A1 34 12.193 -7.030 -2.612
272 HE2 0A1 34 HE2 0A1 34 15.436 -6.500 0.116
273 HMC1 0A1 34 HM1 0A1 34 14.737 -8.211 0.725
274 HMC2 0A1 34 HM2 0A1 34 15.943 -8.413 -0.549
275 HMC3 0A1 34 HM3 0A1 34 14.921 -9.768 -0.089
276 HN1 NH2 35 HN1 NH2 35 13.733 -1.401 -3.523
277 HN2 NH2 35 HN2 NH2 35 13.457 -1.421 -5.228
Start of MODEL 2
1 H1 ACE 0 HA1 ACE 0 14.707 -6.747 2.928
2 H2 ACE 0 HA2 ACE 0 14.401 -7.427 1.330
3 H3 ACE 0 HA3 ACE 0 13.535 -8.084 2.717
4 HA PRO 1 HA PRO 1 10.964 -4.921 0.594
5 HB2 PRO 1 HB2 PRO 1 8.746 -6.749 0.790
6 HB3 PRO 1 HB1 PRO 1 9.585 -6.174 -0.656
7 HG2 PRO 1 HG2 PRO 1 9.652 -8.754 0.276
8 HG3 PRO 1 HG1 PRO 1 10.825 -8.030 -0.836
9 HD2 PRO 1 HD2 PRO 1 11.065 -8.568 2.070
10 HD3 PRO 1 HD1 PRO 1 12.315 -8.555 0.809
11 HA PRO 2 HA PRO 2 9.187 -3.536 4.411
12 HB2 PRO 2 HB2 PRO 2 7.566 -1.592 3.399
13 HB3 PRO 2 HB1 PRO 2 9.324 -1.407 3.541
14 HG2 PRO 2 HG2 PRO 2 7.684 -2.039 1.151
15 HG3 PRO 2 HG1 PRO 2 9.130 -1.025 1.298
16 HD2 PRO 2 HD2 PRO 2 9.165 -3.569 0.318
17 HD3 PRO 2 HD1 PRO 2 10.554 -2.796 1.104
18 H THR 3 HN THR 3 6.891 -2.889 5.191
19 HA THR 3 HA THR 3 5.226 -5.136 5.019
20 HB THR 3 HB THR 3 3.545 -3.616 6.173
21 HG1 THR 3 HG1 THR 3 4.610 -1.674 5.210
22 HG21 THR 3 HG21 THR 3 6.317 -3.836 7.344
23 HG22 THR 3 HG22 THR 3 5.057 -5.065 7.424
24 HG23 THR 3 HG23 THR 3 4.843 -3.526 8.258
25 H LYS 4 HN LYS 4 4.497 -5.630 2.994
26 HA LYS 4 HA LYS 4 3.310 -3.627 1.319
27 HB2 LYS 4 HB2 LYS 4 3.114 -5.287 -0.338
28 HB3 LYS 4 HB1 LYS 4 4.629 -5.618 0.470
29 HG2 LYS 4 HG2 LYS 4 2.062 -7.082 1.028
30 HG3 LYS 4 HG1 LYS 4 3.291 -7.629 -0.108
31 HD2 LYS 4 HD2 LYS 4 4.924 -7.678 1.756
32 HD3 LYS 4 HD1 LYS 4 3.618 -7.243 2.865
33 HE2 LYS 4 HE2 LYS 4 4.018 -9.641 2.885
34 HE3 LYS 4 HE1 LYS 4 2.415 -9.265 2.262
35 HZ1 LYS 4 HZ1 LYS 4 3.445 -10.958 0.926
36 HZ2 LYS 4 HZ2 LYS 4 4.797 -9.983 0.648
37 HZ3 LYS 4 HZ3 LYS 4 3.296 -9.545 0.011
38 HA PRO 5 HA PRO 5 -0.771 -4.237 2.986
39 HB2 PRO 5 HB2 PRO 5 -2.052 -2.482 1.384
40 HB3 PRO 5 HB1 PRO 5 -0.991 -1.945 2.700
41 HG2 PRO 5 HG2 PRO 5 -0.459 -2.058 -0.218
42 HG3 PRO 5 HG1 PRO 5 0.036 -0.847 0.980
43 HD2 PRO 5 HD2 PRO 5 1.667 -2.851 0.021
44 HD3 PRO 5 HD1 PRO 5 1.899 -2.008 1.565
45 H THR 6 HN THR 6 -2.430 -5.577 2.470
46 HA THR 6 HA THR 6 -2.359 -7.116 0.106
47 HB THR 6 HB THR 6 -3.330 -8.055 2.107
48 HG1 THR 6 HG1 THR 6 -4.582 -9.157 0.835
49 HG21 THR 6 HG21 THR 6 -5.478 -5.950 1.869
50 HG22 THR 6 HG22 THR 6 -4.226 -6.012 3.105
51 HG23 THR 6 HG23 THR 6 -5.453 -7.273 3.034
52 H LYS 7 HN LYS 7 -3.659 -7.055 -1.722
53 HA LYS 7 HA LYS 7 -4.320 -4.359 -2.479
54 HB2 LYS 7 HB2 LYS 7 -4.572 -6.851 -4.164
55 HB3 LYS 7 HB1 LYS 7 -4.447 -5.189 -4.726
56 HG2 LYS 7 HG2 LYS 7 -2.303 -6.868 -3.448
57 HG3 LYS 7 HG1 LYS 7 -2.335 -6.207 -5.083
58 HD2 LYS 7 HD2 LYS 7 -2.119 -3.963 -4.231
59 HD3 LYS 7 HD1 LYS 7 -2.261 -4.539 -2.571
60 HE2 LYS 7 HE2 LYS 7 0.047 -4.117 -2.995
61 HE3 LYS 7 HE1 LYS 7 -0.176 -5.863 -2.932
62 HZ1 LYS 7 HZ1 LYS 7 -0.188 -5.903 -5.348
63 HZ2 LYS 7 HZ2 LYS 7 1.245 -5.226 -4.768
64 HZ3 LYS 7 HZ3 LYS 7 0.037 -4.230 -5.401
65 HA PRO 8 HA PRO 8 -8.605 -4.794 -1.466
66 HB2 PRO 8 HB2 PRO 8 -9.116 -2.445 -3.128
67 HB3 PRO 8 HB1 PRO 8 -9.220 -2.613 -1.368
68 HG2 PRO 8 HG2 PRO 8 -7.325 -1.139 -2.580
69 HG3 PRO 8 HG1 PRO 8 -7.068 -1.972 -1.035
70 HD2 PRO 8 HD2 PRO 8 -6.175 -2.759 -3.773
71 HD3 PRO 8 HD1 PRO 8 -5.325 -2.888 -2.220
72 H GLY 9 HN GLY 9 -9.559 -6.467 -2.461
73 HA2 GLY 9 HA2 GLY 9 -10.201 -6.231 -5.317
74 HA3 GLY 9 HA1 GLY 9 -10.292 -7.705 -4.368
75 H ASP 10 HN ASP 10 -11.874 -7.597 -2.546
76 HA ASP 10 HA ASP 10 -14.421 -6.661 -3.595
77 HB2 ASP 10 HB2 ASP 10 -14.428 -8.939 -2.851
78 HB3 ASP 10 HB1 ASP 10 -13.689 -8.501 -1.316
79 H ASN 11 HN ASN 11 -12.177 -5.997 -1.090
80 HA ASN 11 HA ASN 11 -14.029 -4.280 0.372
81 HB2 ASN 11 HB2 ASN 11 -12.278 -4.110 2.042
82 HB3 ASN 11 HB1 ASN 11 -12.512 -5.801 1.618
83 HD21 ASN 11 HD21 ASN 11 -10.216 -4.494 2.802
84 HD22 ASN 11 HD22 ASN 11 -8.882 -4.804 1.747
85 H ALA 12 HN ALA 12 -12.948 -3.768 -2.349
86 HA ALA 12 HA ALA 12 -10.998 -1.685 -2.140
87 HB1 ALA 12 HB1 ALA 12 -12.662 -2.544 -4.485
88 HB2 ALA 12 HB2 ALA 12 -11.098 -3.223 -4.035
89 HB3 ALA 12 HB3 ALA 12 -11.218 -1.536 -4.540
90 H THR 13 HN THR 13 -13.546 -1.236 -0.760
91 HA THR 13 HA THR 13 -15.035 0.795 -2.041
92 HB THR 13 HB THR 13 -15.538 1.511 0.368
93 HG1 THR 13 HG1 THR 13 -14.873 0.027 1.966
94 HG21 THR 13 HG21 THR 13 -16.075 -1.352 -0.421
95 HG22 THR 13 HG22 THR 13 -17.018 0.054 -0.916
96 HG23 THR 13 HG23 THR 13 -16.973 -0.424 0.780
97 HA PRO 14 HA PRO 14 -12.367 4.250 -2.149
98 HB2 PRO 14 HB2 PRO 14 -14.059 6.234 -1.153
99 HB3 PRO 14 HB1 PRO 14 -13.992 5.692 -2.839
100 HG2 PRO 14 HG2 PRO 14 -15.919 4.983 -0.707
101 HG3 PRO 14 HG1 PRO 14 -16.172 5.170 -2.453
102 HD2 PRO 14 HD2 PRO 14 -16.040 2.752 -1.265
103 HD3 PRO 14 HD1 PRO 14 -15.466 3.025 -2.918
104 H GLU 15 HN GLU 15 -14.155 3.691 0.820
105 HA GLU 15 HA GLU 15 -12.676 5.355 2.534
106 HB2 GLU 15 HB2 GLU 15 -14.141 2.784 3.115
107 HB3 GLU 15 HB1 GLU 15 -13.588 3.922 4.329
108 HG2 GLU 15 HG2 GLU 15 -15.094 5.603 3.529
109 HG3 GLU 15 HG1 GLU 15 -15.555 4.594 2.159
110 H LYS 16 HN LYS 16 -12.340 1.906 1.749
111 HA LYS 16 HA LYS 16 -10.000 1.638 3.421
112 HB2 LYS 16 HB2 LYS 16 -11.872 -0.119 2.835
113 HB3 LYS 16 HB1 LYS 16 -10.880 -0.418 1.418
114 HG2 LYS 16 HG2 LYS 16 -9.859 -0.604 4.242
115 HG3 LYS 16 HG1 LYS 16 -10.503 -1.971 3.339
116 HD2 LYS 16 HD2 LYS 16 -8.749 -1.702 1.664
117 HD3 LYS 16 HD1 LYS 16 -8.119 -0.300 2.536
118 HE2 LYS 16 HE2 LYS 16 -7.687 -1.733 4.486
119 HE3 LYS 16 HE1 LYS 16 -8.277 -3.125 3.582
120 HZ1 LYS 16 HZ1 LYS 16 -6.485 -2.775 1.983
121 HZ2 LYS 16 HZ2 LYS 16 -5.882 -3.043 3.539
122 HZ3 LYS 16 HZ3 LYS 16 -5.903 -1.479 2.900
123 H LEU 17 HN LEU 17 -10.769 2.022 0.033
124 HA LEU 17 HA LEU 17 -8.306 1.341 -1.090
125 HB2 LEU 17 HB2 LEU 17 -10.402 1.630 -2.343
126 HB3 LEU 17 HB1 LEU 17 -10.341 3.353 -2.039
127 HG LEU 17 HG LEU 17 -8.211 3.443 -3.352
128 HD11 LEU 17 HD11 LEU 17 -8.923 0.565 -3.866
129 HD12 LEU 17 HD12 LEU 17 -7.410 1.213 -3.229
130 HD13 LEU 17 HD13 LEU 17 -7.854 1.500 -4.908
131 HD21 LEU 17 HD21 LEU 17 -9.320 3.307 -5.504
132 HD22 LEU 17 HD22 LEU 17 -10.392 4.028 -4.303
133 HD23 LEU 17 HD23 LEU 17 -10.619 2.349 -4.794
134 H ALA 18 HN ALA 18 -9.513 4.452 0.118
135 HA ALA 18 HA ALA 18 -7.228 5.965 -0.602
136 HB1 ALA 18 HB1 ALA 18 -8.066 7.634 0.972
137 HB2 ALA 18 HB2 ALA 18 -9.205 6.457 1.626
138 HB3 ALA 18 HB3 ALA 18 -9.367 7.009 -0.042
139 H LYS 19 HN LYS 19 -8.099 4.137 2.279
140 HA LYS 19 HA LYS 19 -5.876 4.797 3.877
141 HB2 LYS 19 HB2 LYS 19 -7.933 3.682 4.697
142 HB3 LYS 19 HB1 LYS 19 -7.489 2.236 3.806
143 HG2 LYS 19 HG2 LYS 19 -5.476 2.017 5.194
144 HG3 LYS 19 HG1 LYS 19 -5.971 3.444 6.109
145 HD2 LYS 19 HD2 LYS 19 -8.054 2.289 6.738
146 HD3 LYS 19 HD1 LYS 19 -7.509 0.857 5.866
147 HE2 LYS 19 HE2 LYS 19 -5.585 0.675 7.357
148 HE3 LYS 19 HE1 LYS 19 -6.109 2.120 8.219
149 HZ1 LYS 19 HZ1 LYS 19 -6.756 0.115 9.389
150 HZ2 LYS 19 HZ2 LYS 19 -7.618 -0.431 8.042
151 HZ3 LYS 19 HZ3 LYS 19 -8.125 0.954 8.865
152 HN1 0A1 20 HN 0A1 20 -6.458 2.238 1.531
153 HA 0A1 20 HA 0A1 20 -3.999 0.901 1.715
154 HBC1 0A1 20 HB1 0A1 20 -6.079 1.191 -0.440
155 HBC2 0A1 20 HB2 0A1 20 -5.757 -0.194 0.591
156 HD1 0A1 20 HD1 0A1 20 -5.217 1.269 -2.583
157 HD2 0A1 20 HD2 0A1 20 -3.518 -1.443 0.218
158 HE1 0A1 20 HE1 0A1 20 -3.905 0.250 -4.384
159 HE2 0A1 20 HE2 0A1 20 -2.190 -2.475 -1.579
160 HMC1 0A1 20 HM1 0A1 20 -2.793 -2.646 -5.887
161 HMC2 0A1 20 HM2 0A1 20 -2.589 -0.894 -5.944
162 HMC3 0A1 20 HM3 0A1 20 -3.992 -1.585 -5.142
163 H GLN 21 HN GLN 21 -5.037 3.591 -0.355
164 HA GLN 21 HA GLN 21 -2.625 3.904 -1.769
165 HB2 GLN 21 HB2 GLN 21 -4.790 5.884 -1.066
166 HB3 GLN 21 HB1 GLN 21 -3.454 6.251 -2.147
167 HG2 GLN 21 HG2 GLN 21 -4.167 4.436 -3.624
168 HG3 GLN 21 HG1 GLN 21 -5.518 4.109 -2.539
169 HE21 GLN 21 HE21 GLN 21 -7.254 5.491 -2.497
170 HE22 GLN 21 HE22 GLN 21 -7.506 6.722 -3.683
171 H ALA 22 HN ALA 22 -3.793 5.341 1.225
172 HA ALA 22 HA ALA 22 -1.620 7.066 1.683
173 HB1 ALA 22 HB1 ALA 22 -3.733 7.262 2.888
174 HB2 ALA 22 HB2 ALA 22 -2.377 7.124 4.008
175 HB3 ALA 22 HB3 ALA 22 -3.417 5.732 3.706
176 H ASP 23 HN ASP 23 -2.173 3.694 2.564
177 HA ASP 23 HA ASP 23 0.216 3.405 4.076
178 HB2 ASP 23 HB2 ASP 23 -1.789 1.882 4.213
179 HB3 ASP 23 HB1 ASP 23 -1.302 1.208 2.659
180 H LEU 24 HN LEU 24 -0.601 3.027 0.683
181 HA LEU 24 HA LEU 24 1.762 1.789 -0.182
182 HB2 LEU 24 HB2 LEU 24 -0.171 3.623 -1.560
183 HB3 LEU 24 HB1 LEU 24 1.245 2.994 -2.378
184 HG LEU 24 HG LEU 24 -0.997 1.341 -1.216
185 HD11 LEU 24 HD11 LEU 24 -1.640 2.563 -3.214
186 HD12 LEU 24 HD12 LEU 24 -1.492 0.838 -3.554
187 HD13 LEU 24 HD13 LEU 24 -0.220 1.951 -4.059
188 HD21 LEU 24 HD21 LEU 24 1.475 0.537 -2.748
189 HD22 LEU 24 HD22 LEU 24 0.129 -0.532 -2.356
190 HD23 LEU 24 HD23 LEU 24 1.113 0.155 -1.065
191 H ALA 25 HN ALA 25 1.021 5.133 0.552
192 HA ALA 25 HA ALA 25 3.292 6.292 -0.623
193 HB1 ALA 25 HB1 ALA 25 2.873 8.202 0.835
194 HB2 ALA 25 HB2 ALA 25 1.762 7.228 1.798
195 HB3 ALA 25 HB3 ALA 25 1.373 7.610 0.121
196 H LYS 26 HN LYS 26 2.846 4.487 2.261
197 HA LYS 26 HA LYS 26 5.452 5.190 3.342
198 HB2 LYS 26 HB2 LYS 26 3.517 3.099 4.348
199 HB3 LYS 26 HB1 LYS 26 4.838 3.843 5.230
200 HG2 LYS 26 HG2 LYS 26 2.322 5.219 4.316
201 HG3 LYS 26 HG1 LYS 26 2.699 4.715 5.964
202 HD2 LYS 26 HD2 LYS 26 4.638 6.243 5.954
203 HD3 LYS 26 HD1 LYS 26 4.184 6.777 4.336
204 HE2 LYS 26 HE2 LYS 26 2.498 7.044 6.823
205 HE3 LYS 26 HE1 LYS 26 3.410 8.340 6.053
206 HZ1 LYS 26 HZ1 LYS 26 2.035 8.083 4.081
207 HZ2 LYS 26 HZ2 LYS 26 1.084 8.418 5.435
208 HZ3 LYS 26 HZ3 LYS 26 1.156 6.844 4.825
209 HN1 0A1 27 HN 0A1 27 3.737 2.410 1.995
210 HA 0A1 27 HA 0A1 27 5.814 0.529 2.182
211 HBC1 0A1 27 HB1 0A1 27 3.429 0.726 0.344
212 HBC2 0A1 27 HB2 0A1 27 3.580 -0.234 1.808
213 HD1 0A1 27 HD1 0A1 27 3.569 -0.397 -1.656
214 HD2 0A1 27 HD2 0A1 27 5.634 -1.985 1.705
215 HE1 0A1 27 HE1 0A1 27 4.267 -2.317 -3.005
216 HE2 0A1 27 HE2 0A1 27 6.337 -3.927 0.361
217 HMC1 0A1 27 HM1 0A1 27 4.590 -5.728 -3.156
218 HMC2 0A1 27 HM2 0A1 27 5.047 -4.302 -4.095
219 HMC3 0A1 27 HM3 0A1 27 3.810 -4.170 -2.851
220 H GLN 28 HN GLN 28 4.777 2.481 -0.615
221 HA GLN 28 HA GLN 28 6.748 1.475 -2.362
222 HB2 GLN 28 HB2 GLN 28 5.184 4.055 -2.467
223 HB3 GLN 28 HB1 GLN 28 6.158 3.425 -3.788
224 HG2 GLN 28 HG2 GLN 28 4.734 1.502 -3.991
225 HG3 GLN 28 HG1 GLN 28 3.822 1.979 -2.560
226 HE21 GLN 28 HE21 GLN 28 2.903 1.517 -5.287
227 HE22 GLN 28 HE22 GLN 28 2.142 2.987 -5.789
228 H LYS 29 HN LYS 29 6.804 4.035 -0.004
229 HA LYS 29 HA LYS 29 9.054 5.429 -0.925
230 HB2 LYS 29 HB2 LYS 29 7.567 6.357 0.757
231 HB3 LYS 29 HB1 LYS 29 7.969 5.057 1.870
232 HG2 LYS 29 HG2 LYS 29 10.271 5.831 1.939
233 HG3 LYS 29 HG1 LYS 29 9.862 7.144 0.840
234 HD2 LYS 29 HD2 LYS 29 8.325 8.068 2.472
235 HD3 LYS 29 HD1 LYS 29 8.634 6.713 3.560
236 HE2 LYS 29 HE2 LYS 29 10.673 8.739 2.645
237 HE3 LYS 29 HE1 LYS 29 9.887 8.712 4.222
238 HZ1 LYS 29 HZ1 LYS 29 11.683 6.617 3.125
239 HZ2 LYS 29 HZ2 LYS 29 10.886 6.527 4.614
240 HZ3 LYS 29 HZ3 LYS 29 12.060 7.713 4.356
241 H ASP 30 HN ASP 30 8.772 2.918 1.598
242 HA ASP 30 HA ASP 30 11.572 2.611 1.923
243 HB2 ASP 30 HB2 ASP 30 9.813 1.926 3.596
244 HB3 ASP 30 HB1 ASP 30 9.452 0.552 2.558
245 H LEU 31 HN LEU 31 9.165 1.069 -0.102
246 HA LEU 31 HA LEU 31 10.732 -1.016 -1.140
247 HB2 LEU 31 HB2 LEU 31 8.243 -0.726 -1.365
248 HB3 LEU 31 HB1 LEU 31 8.555 0.514 -2.562
249 HG LEU 31 HG LEU 31 9.782 -1.268 -3.897
250 HD11 LEU 31 HD11 LEU 31 10.143 -2.934 -2.227
251 HD12 LEU 31 HD12 LEU 31 9.017 -3.596 -3.410
252 HD13 LEU 31 HD13 LEU 31 8.420 -3.013 -1.855
253 HD21 LEU 31 HD21 LEU 31 6.825 -1.593 -3.403
254 HD22 LEU 31 HD22 LEU 31 7.703 -2.165 -4.822
255 HD23 LEU 31 HD23 LEU 31 7.575 -0.435 -4.503
256 H ALA 32 HN ALA 32 10.389 2.360 -2.032
257 HA ALA 32 HA ALA 32 11.885 2.334 -4.407
258 HB1 ALA 32 HB1 ALA 32 11.600 4.570 -2.402
259 HB2 ALA 32 HB2 ALA 32 10.489 4.226 -3.727
260 HB3 ALA 32 HB3 ALA 32 12.141 4.734 -4.071
261 H ASP 33 HN ASP 33 12.820 2.440 -1.035
262 HA ASP 33 HA ASP 33 15.599 2.951 -1.576
263 HB2 ASP 33 HB2 ASP 33 14.532 3.549 0.596
264 HB3 ASP 33 HB1 ASP 33 14.331 1.834 0.937
265 HN1 0A1 34 HN 0A1 34 13.529 0.188 -1.267
266 HA 0A1 34 HA 0A1 34 15.714 -1.698 -1.175
267 HBC1 0A1 34 HB1 0A1 34 12.749 -2.150 -1.501
268 HBC2 0A1 34 HB2 0A1 34 13.627 -2.186 0.020
269 HD1 0A1 34 HD1 0A1 34 12.179 -4.209 -2.350
270 HD2 0A1 34 HD2 0A1 34 15.800 -3.846 -0.151
271 HE1 0A1 34 HE1 0A1 34 12.610 -6.600 -2.680
272 HE2 0A1 34 HE2 0A1 34 16.241 -6.238 -0.466
273 HMC1 0A1 34 HM1 0A1 34 13.602 -9.638 -1.492
274 HMC2 0A1 34 HM2 0A1 34 13.342 -8.807 -3.027
275 HMC3 0A1 34 HM3 0A1 34 12.691 -8.129 -1.542
276 HN1 NH2 35 HN1 NH2 35 16.368 -1.047 -2.827
277 HN2 NH2 35 HN2 NH2 35 16.582 -1.310 -4.520
Start of MODEL 3
1 H1 ACE 0 HA1 ACE 0 13.303 -9.084 2.355
2 H2 ACE 0 HA2 ACE 0 12.141 -9.549 1.114
3 H3 ACE 0 HA3 ACE 0 11.645 -9.592 2.804
4 HA PRO 1 HA PRO 1 10.940 -5.351 0.597
5 HB2 PRO 1 HB2 PRO 1 8.213 -5.669 0.241
6 HB3 PRO 1 HB1 PRO 1 9.426 -5.921 -1.023
7 HG2 PRO 1 HG2 PRO 1 8.020 -7.916 0.666
8 HG3 PRO 1 HG1 PRO 1 8.487 -8.004 -1.045
9 HD2 PRO 1 HD2 PRO 1 9.869 -9.280 0.881
10 HD3 PRO 1 HD1 PRO 1 10.653 -8.610 -0.563
11 HA PRO 2 HA PRO 2 9.203 -3.642 4.351
12 HB2 PRO 2 HB2 PRO 2 7.599 -1.656 3.325
13 HB3 PRO 2 HB1 PRO 2 9.357 -1.512 3.514
14 HG2 PRO 2 HG2 PRO 2 7.767 -2.125 1.082
15 HG3 PRO 2 HG1 PRO 2 9.221 -1.122 1.265
16 HD2 PRO 2 HD2 PRO 2 9.322 -3.617 0.261
17 HD3 PRO 2 HD1 PRO 2 10.641 -2.931 1.228
18 H THR 3 HN THR 3 6.959 -2.859 5.187
19 HA THR 3 HA THR 3 5.193 -5.025 5.136
20 HB THR 3 HB THR 3 3.593 -3.404 6.244
21 HG1 THR 3 HG1 THR 3 4.727 -1.547 5.145
22 HG21 THR 3 HG21 THR 3 6.384 -3.605 7.374
23 HG22 THR 3 HG22 THR 3 5.107 -4.810 7.547
24 HG23 THR 3 HG23 THR 3 4.928 -3.222 8.294
25 H LYS 4 HN LYS 4 4.336 -5.618 3.173
26 HA LYS 4 HA LYS 4 3.353 -3.589 1.389
27 HB2 LYS 4 HB2 LYS 4 2.703 -5.521 -0.063
28 HB3 LYS 4 HB1 LYS 4 4.412 -5.390 0.286
29 HG2 LYS 4 HG2 LYS 4 2.926 -7.120 2.119
30 HG3 LYS 4 HG1 LYS 4 2.956 -7.665 0.441
31 HD2 LYS 4 HD2 LYS 4 5.459 -7.304 0.506
32 HD3 LYS 4 HD1 LYS 4 5.295 -7.098 2.251
33 HE2 LYS 4 HE2 LYS 4 5.930 -9.387 1.636
34 HE3 LYS 4 HE1 LYS 4 4.369 -9.325 2.453
35 HZ1 LYS 4 HZ1 LYS 4 4.755 -9.524 -0.487
36 HZ2 LYS 4 HZ2 LYS 4 3.270 -9.533 0.324
37 HZ3 LYS 4 HZ3 LYS 4 4.353 -10.813 0.531
38 HA PRO 5 HA PRO 5 -0.731 -3.751 2.939
39 HB2 PRO 5 HB2 PRO 5 -1.785 -2.215 0.832
40 HB3 PRO 5 HB1 PRO 5 -1.070 -1.593 2.324
41 HG2 PRO 5 HG2 PRO 5 -0.053 -1.285 -0.265
42 HG3 PRO 5 HG1 PRO 5 0.780 -0.916 1.256
43 HD2 PRO 5 HD2 PRO 5 1.045 -3.286 -0.504
44 HD3 PRO 5 HD1 PRO 5 2.235 -2.508 0.558
45 H THR 6 HN THR 6 -2.806 -4.582 2.556
46 HA THR 6 HA THR 6 -2.934 -6.773 0.753
47 HB THR 6 HB THR 6 -4.100 -6.765 2.928
48 HG1 THR 6 HG1 THR 6 -5.176 -8.237 1.873
49 HG21 THR 6 HG21 THR 6 -5.985 -4.796 1.628
50 HG22 THR 6 HG22 THR 6 -4.857 -4.427 2.932
51 HG23 THR 6 HG23 THR 6 -6.192 -5.542 3.212
52 H LYS 7 HN LYS 7 -4.320 -7.053 -1.047
53 HA LYS 7 HA LYS 7 -4.512 -4.598 -2.591
54 HB2 LYS 7 HB2 LYS 7 -5.034 -7.428 -3.508
55 HB3 LYS 7 HB1 LYS 7 -4.741 -6.022 -4.522
56 HG2 LYS 7 HG2 LYS 7 -2.771 -7.396 -2.707
57 HG3 LYS 7 HG1 LYS 7 -2.759 -7.358 -4.471
58 HD2 LYS 7 HD2 LYS 7 -2.369 -4.954 -4.433
59 HD3 LYS 7 HD1 LYS 7 -2.442 -4.954 -2.673
60 HE2 LYS 7 HE2 LYS 7 -0.408 -6.434 -4.338
61 HE3 LYS 7 HE1 LYS 7 -0.132 -4.902 -3.513
62 HZ1 LYS 7 HZ1 LYS 7 0.719 -6.728 -2.212
63 HZ2 LYS 7 HZ2 LYS 7 -0.787 -7.490 -2.213
64 HZ3 LYS 7 HZ3 LYS 7 -0.587 -6.020 -1.399
65 HA PRO 8 HA PRO 8 -8.853 -4.236 -1.827
66 HB2 PRO 8 HB2 PRO 8 -9.408 -2.368 -3.725
67 HB3 PRO 8 HB1 PRO 8 -8.586 -1.986 -2.200
68 HG2 PRO 8 HG2 PRO 8 -7.438 -2.386 -4.910
69 HG3 PRO 8 HG1 PRO 8 -7.008 -1.198 -3.664
70 HD2 PRO 8 HD2 PRO 8 -5.560 -3.447 -4.120
71 HD3 PRO 8 HD1 PRO 8 -5.675 -2.669 -2.528
72 H GLY 9 HN GLY 9 -9.580 -6.288 -2.471
73 HA2 GLY 9 HA2 GLY 9 -10.397 -6.521 -5.283
74 HA3 GLY 9 HA1 GLY 9 -10.395 -7.823 -4.109
75 H ASP 10 HN ASP 10 -11.933 -7.610 -2.323
76 HA ASP 10 HA ASP 10 -14.474 -6.478 -3.223
77 HB2 ASP 10 HB2 ASP 10 -15.475 -7.909 -1.516
78 HB3 ASP 10 HB1 ASP 10 -14.433 -8.860 -2.559
79 H ASN 11 HN ASN 11 -11.922 -5.496 -1.589
80 HA ASN 11 HA ASN 11 -13.421 -3.987 0.445
81 HB2 ASN 11 HB2 ASN 11 -11.319 -3.815 1.670
82 HB3 ASN 11 HB1 ASN 11 -11.696 -5.502 1.353
83 HD21 ASN 11 HD21 ASN 11 -9.500 -2.921 0.801
84 HD22 ASN 11 HD22 ASN 11 -8.321 -3.830 -0.078
85 H ALA 12 HN ALA 12 -12.972 -3.469 -2.445
86 HA ALA 12 HA ALA 12 -11.017 -1.378 -2.663
87 HB1 ALA 12 HB1 ALA 12 -13.142 -2.272 -4.602
88 HB2 ALA 12 HB2 ALA 12 -11.491 -2.888 -4.516
89 HB3 ALA 12 HB3 ALA 12 -11.784 -1.207 -4.969
90 H THR 13 HN THR 13 -13.686 -1.259 -0.998
91 HA THR 13 HA THR 13 -15.093 1.011 -1.809
92 HB THR 13 HB THR 13 -15.322 1.250 0.809
93 HG1 THR 13 HG1 THR 13 -14.447 -0.343 1.926
94 HG21 THR 13 HG21 THR 13 -17.097 0.500 -0.679
95 HG22 THR 13 HG22 THR 13 -17.053 -0.485 0.782
96 HG23 THR 13 HG23 THR 13 -16.389 -1.114 -0.727
97 HA PRO 14 HA PRO 14 -12.252 4.333 -1.694
98 HB2 PRO 14 HB2 PRO 14 -14.374 5.812 -0.206
99 HB3 PRO 14 HB1 PRO 14 -13.502 6.269 -1.682
100 HG2 PRO 14 HG2 PRO 14 -16.002 5.430 -1.809
101 HG3 PRO 14 HG1 PRO 14 -14.812 4.953 -3.037
102 HD2 PRO 14 HD2 PRO 14 -15.955 3.357 -0.806
103 HD3 PRO 14 HD1 PRO 14 -15.463 2.843 -2.428
104 H GLU 15 HN GLU 15 -13.919 3.529 1.309
105 HA GLU 15 HA GLU 15 -12.374 5.104 3.036
106 HB2 GLU 15 HB2 GLU 15 -13.795 2.515 3.600
107 HB3 GLU 15 HB1 GLU 15 -13.201 3.635 4.814
108 HG2 GLU 15 HG2 GLU 15 -15.402 4.072 2.829
109 HG3 GLU 15 HG1 GLU 15 -15.518 4.014 4.584
110 H LYS 16 HN LYS 16 -12.007 1.700 2.071
111 HA LYS 16 HA LYS 16 -9.499 1.545 3.543
112 HB2 LYS 16 HB2 LYS 16 -11.272 -0.311 3.458
113 HB3 LYS 16 HB1 LYS 16 -10.684 -0.632 1.834
114 HG2 LYS 16 HG2 LYS 16 -8.488 -1.136 2.668
115 HG3 LYS 16 HG1 LYS 16 -8.958 -0.666 4.302
116 HD2 LYS 16 HD2 LYS 16 -10.663 -2.495 4.251
117 HD3 LYS 16 HD1 LYS 16 -9.981 -3.007 2.706
118 HE2 LYS 16 HE2 LYS 16 -7.840 -3.422 3.740
119 HE3 LYS 16 HE1 LYS 16 -8.431 -2.800 5.280
120 HZ1 LYS 16 HZ1 LYS 16 -9.430 -5.222 3.885
121 HZ2 LYS 16 HZ2 LYS 16 -10.034 -4.618 5.342
122 HZ3 LYS 16 HZ3 LYS 16 -8.449 -5.201 5.262
123 H LEU 17 HN LEU 17 -10.702 1.807 0.300
124 HA LEU 17 HA LEU 17 -8.401 1.112 -1.127
125 HB2 LEU 17 HB2 LEU 17 -10.605 1.374 -2.142
126 HB3 LEU 17 HB1 LEU 17 -10.577 3.089 -1.793
127 HG LEU 17 HG LEU 17 -8.675 3.347 -3.360
128 HD11 LEU 17 HD11 LEU 17 -7.665 1.198 -3.337
129 HD12 LEU 17 HD12 LEU 17 -8.304 1.445 -4.961
130 HD13 LEU 17 HD13 LEU 17 -9.169 0.416 -3.820
131 HD21 LEU 17 HD21 LEU 17 -10.012 3.061 -5.386
132 HD22 LEU 17 HD22 LEU 17 -10.964 3.754 -4.073
133 HD23 LEU 17 HD23 LEU 17 -11.146 2.050 -4.490
134 H ALA 18 HN ALA 18 -9.485 4.285 0.087
135 HA ALA 18 HA ALA 18 -7.183 5.686 -0.838
136 HB1 ALA 18 HB1 ALA 18 -7.947 7.508 0.585
137 HB2 ALA 18 HB2 ALA 18 -9.089 6.425 1.382
138 HB3 ALA 18 HB3 ALA 18 -9.293 6.822 -0.323
139 H LYS 19 HN LYS 19 -7.935 3.886 2.063
140 HA LYS 19 HA LYS 19 -5.664 4.712 3.559
141 HB2 LYS 19 HB2 LYS 19 -7.629 3.630 4.594
142 HB3 LYS 19 HB1 LYS 19 -7.253 2.144 3.738
143 HG2 LYS 19 HG2 LYS 19 -5.274 1.810 5.001
144 HG3 LYS 19 HG1 LYS 19 -5.361 3.434 5.685
145 HD2 LYS 19 HD2 LYS 19 -6.081 1.772 7.313
146 HD3 LYS 19 HD1 LYS 19 -7.423 2.825 6.864
147 HE2 LYS 19 HE2 LYS 19 -8.165 1.067 5.256
148 HE3 LYS 19 HE1 LYS 19 -6.905 0.016 5.897
149 HZ1 LYS 19 HZ1 LYS 19 -9.076 -0.400 6.913
150 HZ2 LYS 19 HZ2 LYS 19 -9.120 1.186 7.492
151 HZ3 LYS 19 HZ3 LYS 19 -7.944 0.113 8.056
152 HN1 0A1 20 HN 0A1 20 -6.317 2.136 1.267
153 HA 0A1 20 HA 0A1 20 -3.824 0.843 1.337
154 HBC1 0A1 20 HB1 0A1 20 -5.846 1.187 -0.889
155 HBC2 0A1 20 HB2 0A1 20 -5.727 -0.161 0.232
156 HD1 0A1 20 HD1 0A1 20 -5.127 0.752 -3.029
157 HD2 0A1 20 HD2 0A1 20 -3.241 -1.257 0.200
158 HE1 0A1 20 HE1 0A1 20 -3.716 -0.454 -4.621
159 HE2 0A1 20 HE2 0A1 20 -1.808 -2.477 -1.379
160 HMC1 0A1 20 HM1 0A1 20 -2.355 -1.115 -5.647
161 HMC2 0A1 20 HM2 0A1 20 -3.361 -2.538 -5.375
162 HMC3 0A1 20 HM3 0A1 20 -1.724 -2.731 -5.990
163 H GLN 21 HN GLN 21 -5.014 3.545 -0.629
164 HA GLN 21 HA GLN 21 -2.683 3.944 -2.146
165 HB2 GLN 21 HB2 GLN 21 -4.754 5.969 -1.277
166 HB3 GLN 21 HB1 GLN 21 -3.574 6.215 -2.553
167 HG2 GLN 21 HG2 GLN 21 -5.830 4.233 -2.521
168 HG3 GLN 21 HG1 GLN 21 -5.689 5.672 -3.529
169 HE21 GLN 21 HE21 GLN 21 -6.050 2.896 -4.298
170 HE22 GLN 21 HE22 GLN 21 -4.717 2.491 -5.323
171 H ALA 22 HN ALA 22 -3.717 5.260 0.954
172 HA ALA 22 HA ALA 22 -1.465 6.965 1.303
173 HB1 ALA 22 HB1 ALA 22 -3.349 5.833 3.365
174 HB2 ALA 22 HB2 ALA 22 -3.585 7.331 2.463
175 HB3 ALA 22 HB3 ALA 22 -2.245 7.189 3.600
176 H ASP 23 HN ASP 23 -2.151 3.620 2.082
177 HA ASP 23 HA ASP 23 0.147 3.257 3.748
178 HB2 ASP 23 HB2 ASP 23 -1.957 1.806 3.713
179 HB3 ASP 23 HB1 ASP 23 -1.307 1.079 2.247
180 H LEU 24 HN LEU 24 -0.568 2.950 0.330
181 HA LEU 24 HA LEU 24 1.847 1.772 -0.491
182 HB2 LEU 24 HB2 LEU 24 -0.031 3.653 -1.893
183 HB3 LEU 24 HB1 LEU 24 1.392 2.987 -2.671
184 HG LEU 24 HG LEU 24 -0.923 1.386 -1.583
185 HD11 LEU 24 HD11 LEU 24 -1.378 0.908 -3.937
186 HD12 LEU 24 HD12 LEU 24 -0.077 2.003 -4.405
187 HD13 LEU 24 HD13 LEU 24 -1.505 2.631 -3.585
188 HD21 LEU 24 HD21 LEU 24 1.170 0.159 -1.405
189 HD22 LEU 24 HD22 LEU 24 1.546 0.526 -3.088
190 HD23 LEU 24 HD23 LEU 24 0.172 -0.508 -2.695
191 H ALA 25 HN ALA 25 1.001 5.049 0.360
192 HA ALA 25 HA ALA 25 3.327 6.323 -0.592
193 HB1 ALA 25 HB1 ALA 25 1.592 7.114 1.741
194 HB2 ALA 25 HB2 ALA 25 1.294 7.539 0.056
195 HB3 ALA 25 HB3 ALA 25 2.725 8.156 0.881
196 H LYS 26 HN LYS 26 2.692 4.344 2.125
197 HA LYS 26 HA LYS 26 5.208 4.979 3.443
198 HB2 LYS 26 HB2 LYS 26 3.117 2.888 4.084
199 HB3 LYS 26 HB1 LYS 26 4.492 3.302 5.092
200 HG2 LYS 26 HG2 LYS 26 3.601 5.508 5.482
201 HG3 LYS 26 HG1 LYS 26 2.272 5.198 4.362
202 HD2 LYS 26 HD2 LYS 26 1.468 3.402 5.813
203 HD3 LYS 26 HD1 LYS 26 2.800 3.705 6.930
204 HE2 LYS 26 HE2 LYS 26 0.736 4.740 7.712
205 HE3 LYS 26 HE1 LYS 26 1.960 5.951 7.343
206 HZ1 LYS 26 HZ1 LYS 26 -0.295 5.190 5.569
207 HZ2 LYS 26 HZ2 LYS 26 0.865 6.373 5.240
208 HZ3 LYS 26 HZ3 LYS 26 -0.221 6.588 6.516
209 HN1 0A1 27 HN 0A1 27 3.623 2.338 1.730
210 HA 0A1 27 HA 0A1 27 5.645 0.425 1.961
211 HBC1 0A1 27 HB1 0A1 27 3.600 0.766 -0.243
212 HBC2 0A1 27 HB2 0A1 27 3.372 -0.143 1.247
213 HD1 0A1 27 HD1 0A1 27 5.183 -2.007 1.664
214 HD2 0A1 27 HD2 0A1 27 4.207 -0.417 -2.149
215 HE1 0A1 27 HE1 0A1 27 6.102 -4.028 0.595
216 HE2 0A1 27 HE2 0A1 27 5.098 -2.426 -3.226
217 HMC1 0A1 27 HM1 0A1 27 6.558 -3.503 -3.724
218 HMC2 0A1 27 HM2 0A1 27 5.058 -4.436 -3.704
219 HMC3 0A1 27 HM3 0A1 27 6.603 -5.270 -3.826
220 H GLN 28 HN GLN 28 4.903 2.498 -0.853
221 HA GLN 28 HA GLN 28 7.176 1.694 -2.318
222 HB2 GLN 28 HB2 GLN 28 5.376 4.100 -2.561
223 HB3 GLN 28 HB1 GLN 28 6.684 3.765 -3.688
224 HG2 GLN 28 HG2 GLN 28 5.653 1.646 -4.283
225 HG3 GLN 28 HG1 GLN 28 4.359 1.938 -3.122
226 HE21 GLN 28 HE21 GLN 28 2.819 1.797 -4.769
227 HE22 GLN 28 HE22 GLN 28 2.573 3.083 -5.897
228 H LYS 29 HN LYS 29 6.718 4.020 0.174
229 HA LYS 29 HA LYS 29 8.964 5.646 -0.221
230 HB2 LYS 29 HB2 LYS 29 7.209 6.276 1.306
231 HB3 LYS 29 HB1 LYS 29 7.463 4.825 2.266
232 HG2 LYS 29 HG2 LYS 29 9.724 5.664 2.819
233 HG3 LYS 29 HG1 LYS 29 9.315 7.164 1.987
234 HD2 LYS 29 HD2 LYS 29 7.445 7.511 3.517
235 HD3 LYS 29 HD1 LYS 29 7.832 6.001 4.340
236 HE2 LYS 29 HE2 LYS 29 10.056 6.940 4.906
237 HE3 LYS 29 HE1 LYS 29 9.553 8.470 4.188
238 HZ1 LYS 29 HZ1 LYS 29 7.764 8.597 5.804
239 HZ2 LYS 29 HZ2 LYS 29 9.260 8.482 6.579
240 HZ3 LYS 29 HZ3 LYS 29 8.249 7.130 6.494
241 H ASP 30 HN ASP 30 8.541 2.940 2.073
242 HA ASP 30 HA ASP 30 11.306 2.721 2.662
243 HB2 ASP 30 HB2 ASP 30 9.399 1.893 4.100
244 HB3 ASP 30 HB1 ASP 30 9.225 0.551 2.975
245 H LEU 31 HN LEU 31 9.211 1.292 0.284
246 HA LEU 31 HA LEU 31 10.806 -0.821 -0.619
247 HB2 LEU 31 HB2 LEU 31 8.409 -0.349 -1.200
248 HB3 LEU 31 HB1 LEU 31 8.975 0.918 -2.267
249 HG LEU 31 HG LEU 31 10.279 -0.914 -3.487
250 HD11 LEU 31 HD11 LEU 31 10.131 -2.653 -1.810
251 HD12 LEU 31 HD12 LEU 31 9.304 -3.167 -3.278
252 HD13 LEU 31 HD13 LEU 31 8.370 -2.614 -1.888
253 HD21 LEU 31 HD21 LEU 31 7.264 -0.911 -3.497
254 HD22 LEU 31 HD22 LEU 31 8.292 -1.546 -4.781
255 HD23 LEU 31 HD23 LEU 31 8.316 0.176 -4.404
256 H ALA 32 HN ALA 32 10.899 2.598 -1.284
257 HA ALA 32 HA ALA 32 12.571 2.592 -3.538
258 HB1 ALA 32 HB1 ALA 32 12.348 4.696 -1.391
259 HB2 ALA 32 HB2 ALA 32 11.306 4.555 -2.806
260 HB3 ALA 32 HB3 ALA 32 13.017 4.923 -3.006
261 H ASP 33 HN ASP 33 13.275 2.253 -0.132
262 HA ASP 33 HA ASP 33 16.141 2.519 -0.540
263 HB2 ASP 33 HB2 ASP 33 15.090 3.294 1.572
264 HB3 ASP 33 HB1 ASP 33 14.608 1.638 1.923
265 HN1 0A1 34 HN 0A1 34 13.716 0.089 -0.413
266 HA 0A1 34 HA 0A1 34 15.390 -2.144 0.107
267 HBC1 0A1 34 HB1 0A1 34 12.672 -1.972 -1.179
268 HBC2 0A1 34 HB2 0A1 34 12.993 -2.224 0.530
269 HD1 0A1 34 HD1 0A1 34 14.687 -4.315 0.928
270 HD2 0A1 34 HD2 0A1 34 12.044 -3.835 -2.372
271 HE1 0A1 34 HE1 0A1 34 14.706 -6.737 0.569
272 HE2 0A1 34 HE2 0A1 34 12.050 -6.261 -2.738
273 HMC1 0A1 34 HM1 0A1 34 13.094 -7.811 -3.314
274 HMC2 0A1 34 HM2 0A1 34 11.677 -8.293 -2.379
275 HMC3 0A1 34 HM3 0A1 34 12.952 -9.461 -2.698
276 HN1 NH2 35 HN1 NH2 35 14.071 -0.788 -2.663
277 HN2 NH2 35 HN2 NH2 35 14.986 -1.423 -3.986
Start of MODEL 4
1 H1 ACE 0 HA1 ACE 0 14.627 -7.168 2.971
2 H2 ACE 0 HA2 ACE 0 13.350 -7.839 3.983
3 H3 ACE 0 HA3 ACE 0 14.322 -6.508 4.606
4 HA PRO 1 HA PRO 1 11.247 -4.876 1.161
5 HB2 PRO 1 HB2 PRO 1 9.026 -6.754 1.664
6 HB3 PRO 1 HB1 PRO 1 9.686 -6.187 0.121
7 HG2 PRO 1 HG2 PRO 1 10.060 -8.686 0.963
8 HG3 PRO 1 HG1 PRO 1 11.304 -7.803 0.054
9 HD2 PRO 1 HD2 PRO 1 11.146 -8.349 2.987
10 HD3 PRO 1 HD1 PRO 1 12.555 -8.372 1.906
11 HA PRO 2 HA PRO 2 9.166 -2.787 4.469
12 HB2 PRO 2 HB2 PRO 2 7.410 -1.406 2.639
13 HB3 PRO 2 HB1 PRO 2 8.846 -0.782 3.459
14 HG2 PRO 2 HG2 PRO 2 8.662 -1.180 0.765
15 HG3 PRO 2 HG1 PRO 2 10.178 -1.127 1.679
16 HD2 PRO 2 HD2 PRO 2 8.693 -3.477 0.631
17 HD3 PRO 2 HD1 PRO 2 10.440 -3.219 0.799
18 H THR 3 HN THR 3 6.882 -2.199 5.191
19 HA THR 3 HA THR 3 5.261 -4.499 5.251
20 HB THR 3 HB THR 3 3.564 -2.915 6.286
21 HG1 THR 3 HG1 THR 3 5.045 -1.096 5.155
22 HG21 THR 3 HG21 THR 3 5.110 -4.231 7.641
23 HG22 THR 3 HG22 THR 3 4.867 -2.635 8.350
24 HG23 THR 3 HG23 THR 3 6.346 -2.988 7.457
25 H LYS 4 HN LYS 4 4.495 -5.194 3.321
26 HA LYS 4 HA LYS 4 3.347 -3.304 1.455
27 HB2 LYS 4 HB2 LYS 4 3.064 -5.343 0.009
28 HB3 LYS 4 HB1 LYS 4 4.716 -4.930 0.434
29 HG2 LYS 4 HG2 LYS 4 4.341 -6.649 2.362
30 HG3 LYS 4 HG1 LYS 4 3.051 -7.236 1.310
31 HD2 LYS 4 HD2 LYS 4 5.929 -6.869 0.494
32 HD3 LYS 4 HD1 LYS 4 5.197 -8.410 0.948
33 HE2 LYS 4 HE2 LYS 4 3.654 -8.244 -0.926
34 HE3 LYS 4 HE1 LYS 4 4.319 -6.668 -1.354
35 HZ1 LYS 4 HZ1 LYS 4 5.237 -8.419 -2.735
36 HZ2 LYS 4 HZ2 LYS 4 5.810 -9.237 -1.372
37 HZ3 LYS 4 HZ3 LYS 4 6.449 -7.729 -1.781
38 HA PRO 5 HA PRO 5 -0.758 -4.245 2.891
39 HB2 PRO 5 HB2 PRO 5 -2.023 -2.386 1.354
40 HB3 PRO 5 HB1 PRO 5 -1.149 -1.975 2.837
41 HG2 PRO 5 HG2 PRO 5 -0.426 -1.464 0.051
42 HG3 PRO 5 HG1 PRO 5 0.120 -0.660 1.531
43 HD2 PRO 5 HD2 PRO 5 1.512 -2.621 0.006
44 HD3 PRO 5 HD1 PRO 5 2.014 -1.871 1.530
45 H THR 6 HN THR 6 -2.238 -5.675 2.169
46 HA THR 6 HA THR 6 -1.828 -6.965 -0.324
47 HB THR 6 HB THR 6 -2.713 -8.118 1.708
48 HG1 THR 6 HG1 THR 6 -4.190 -9.405 0.501
49 HG21 THR 6 HG21 THR 6 -5.107 -7.960 2.213
50 HG22 THR 6 HG22 THR 6 -5.279 -6.679 1.012
51 HG23 THR 6 HG23 THR 6 -4.300 -6.411 2.455
52 H LYS 7 HN LYS 7 -3.501 -7.237 -1.999
53 HA LYS 7 HA LYS 7 -4.336 -4.623 -2.831
54 HB2 LYS 7 HB2 LYS 7 -4.280 -7.322 -4.115
55 HB3 LYS 7 HB1 LYS 7 -5.235 -6.040 -4.840
56 HG2 LYS 7 HG2 LYS 7 -2.979 -6.272 -5.820
57 HG3 LYS 7 HG1 LYS 7 -3.287 -4.674 -5.142
58 HD2 LYS 7 HD2 LYS 7 -2.006 -5.213 -3.174
59 HD3 LYS 7 HD1 LYS 7 -1.803 -6.873 -3.719
60 HE2 LYS 7 HE2 LYS 7 -0.751 -4.438 -5.147
61 HE3 LYS 7 HE1 LYS 7 0.201 -5.477 -4.091
62 HZ1 LYS 7 HZ1 LYS 7 0.514 -6.016 -6.428
63 HZ2 LYS 7 HZ2 LYS 7 -1.136 -6.343 -6.595
64 HZ3 LYS 7 HZ3 LYS 7 -0.181 -7.314 -5.593
65 HA PRO 8 HA PRO 8 -8.528 -5.147 -1.331
66 HB2 PRO 8 HB2 PRO 8 -9.148 -2.686 -2.766
67 HB3 PRO 8 HB1 PRO 8 -9.085 -2.965 -1.019
68 HG2 PRO 8 HG2 PRO 8 -7.304 -1.416 -2.333
69 HG3 PRO 8 HG1 PRO 8 -6.922 -2.311 -0.850
70 HD2 PRO 8 HD2 PRO 8 -6.251 -2.983 -3.679
71 HD3 PRO 8 HD1 PRO 8 -5.282 -3.179 -2.205
72 H GLY 9 HN GLY 9 -9.902 -6.509 -2.298
73 HA2 GLY 9 HA2 GLY 9 -10.236 -6.344 -5.213
74 HA3 GLY 9 HA1 GLY 9 -10.642 -7.729 -4.218
75 H ASP 10 HN ASP 10 -12.426 -7.391 -2.669
76 HA ASP 10 HA ASP 10 -14.555 -5.810 -3.918
77 HB2 ASP 10 HB2 ASP 10 -14.960 -8.233 -3.470
78 HB3 ASP 10 HB1 ASP 10 -14.778 -7.913 -1.749
79 H ASN 11 HN ASN 11 -12.414 -5.797 -1.352
80 HA ASN 11 HA ASN 11 -13.991 -3.998 0.320
81 HB2 ASN 11 HB2 ASN 11 -12.051 -4.139 1.868
82 HB3 ASN 11 HB1 ASN 11 -12.719 -5.722 1.490
83 HD21 ASN 11 HD21 ASN 11 -10.038 -4.886 2.415
84 HD22 ASN 11 HD22 ASN 11 -8.935 -5.560 1.265
85 H ALA 12 HN ALA 12 -12.925 -3.436 -2.404
86 HA ALA 12 HA ALA 12 -10.773 -1.547 -2.022
87 HB1 ALA 12 HB1 ALA 12 -12.296 -2.294 -4.508
88 HB2 ALA 12 HB2 ALA 12 -10.801 -3.048 -3.956
89 HB3 ALA 12 HB3 ALA 12 -10.807 -1.352 -4.443
90 H THR 13 HN THR 13 -13.554 -1.104 -0.958
91 HA THR 13 HA THR 13 -14.920 0.907 -2.302
92 HB THR 13 HB THR 13 -15.689 1.640 -0.021
93 HG1 THR 13 HG1 THR 13 -14.972 0.246 1.730
94 HG21 THR 13 HG21 THR 13 -16.850 -0.133 -1.247
95 HG22 THR 13 HG22 THR 13 -16.884 -0.423 0.491
96 HG23 THR 13 HG23 THR 13 -15.774 -1.333 -0.534
97 HA PRO 14 HA PRO 14 -12.345 4.521 -2.375
98 HB2 PRO 14 HB2 PRO 14 -14.742 5.890 -1.219
99 HB3 PRO 14 HB1 PRO 14 -13.756 6.339 -2.625
100 HG2 PRO 14 HG2 PRO 14 -16.142 5.236 -2.941
101 HG3 PRO 14 HG1 PRO 14 -14.787 4.832 -4.013
102 HD2 PRO 14 HD2 PRO 14 -16.024 3.215 -1.858
103 HD3 PRO 14 HD1 PRO 14 -15.234 2.693 -3.354
104 H GLU 15 HN GLU 15 -14.270 3.802 0.478
105 HA GLU 15 HA GLU 15 -12.925 5.454 2.315
106 HB2 GLU 15 HB2 GLU 15 -14.447 2.890 2.691
107 HB3 GLU 15 HB1 GLU 15 -13.882 3.899 4.010
108 HG2 GLU 15 HG2 GLU 15 -15.794 4.747 1.854
109 HG3 GLU 15 HG1 GLU 15 -16.227 4.286 3.496
110 H LYS 16 HN LYS 16 -12.538 1.983 1.600
111 HA LYS 16 HA LYS 16 -10.307 1.796 3.425
112 HB2 LYS 16 HB2 LYS 16 -12.087 0.003 3.007
113 HB3 LYS 16 HB1 LYS 16 -11.236 -0.337 1.510
114 HG2 LYS 16 HG2 LYS 16 -10.647 -1.846 3.401
115 HG3 LYS 16 HG1 LYS 16 -9.272 -1.005 2.684
116 HD2 LYS 16 HD2 LYS 16 -9.142 0.520 4.495
117 HD3 LYS 16 HD1 LYS 16 -10.712 0.018 5.120
118 HE2 LYS 16 HE2 LYS 16 -8.348 -1.833 4.939
119 HE3 LYS 16 HE1 LYS 16 -8.687 -0.848 6.360
120 HZ1 LYS 16 HZ1 LYS 16 -10.510 -2.881 5.192
121 HZ2 LYS 16 HZ2 LYS 16 -10.832 -1.935 6.557
122 HZ3 LYS 16 HZ3 LYS 16 -9.585 -3.071 6.595
123 H LEU 17 HN LEU 17 -10.845 2.012 -0.010
124 HA LEU 17 HA LEU 17 -8.295 1.302 -0.920
125 HB2 LEU 17 HB2 LEU 17 -10.310 1.568 -2.334
126 HB3 LEU 17 HB1 LEU 17 -10.229 3.299 -2.092
127 HG LEU 17 HG LEU 17 -8.000 3.287 -3.235
128 HD11 LEU 17 HD11 LEU 17 -8.747 0.411 -3.709
129 HD12 LEU 17 HD12 LEU 17 -7.266 1.047 -2.990
130 HD13 LEU 17 HD13 LEU 17 -7.586 1.284 -4.706
131 HD21 LEU 17 HD21 LEU 17 -10.351 2.240 -4.798
132 HD22 LEU 17 HD22 LEU 17 -8.950 3.070 -5.475
133 HD23 LEU 17 HD23 LEU 17 -10.042 3.927 -4.389
134 H ALA 18 HN ALA 18 -9.592 4.339 0.301
135 HA ALA 18 HA ALA 18 -7.371 5.968 -0.332
136 HB1 ALA 18 HB1 ALA 18 -9.557 6.887 0.282
137 HB2 ALA 18 HB2 ALA 18 -8.276 7.526 1.314
138 HB3 ALA 18 HB3 ALA 18 -9.356 6.270 1.923
139 H LYS 19 HN LYS 19 -8.060 3.799 2.343
140 HA LYS 19 HA LYS 19 -5.808 4.587 3.917
141 HB2 LYS 19 HB2 LYS 19 -7.748 3.395 4.894
142 HB3 LYS 19 HB1 LYS 19 -7.330 1.971 3.950
143 HG2 LYS 19 HG2 LYS 19 -5.133 1.920 5.117
144 HG3 LYS 19 HG1 LYS 19 -5.704 3.234 6.146
145 HD2 LYS 19 HD2 LYS 19 -7.576 1.804 6.879
146 HD3 LYS 19 HD1 LYS 19 -6.926 0.487 5.899
147 HE2 LYS 19 HE2 LYS 19 -4.856 0.540 7.211
148 HE3 LYS 19 HE1 LYS 19 -5.513 1.846 8.194
149 HZ1 LYS 19 HZ1 LYS 19 -5.805 -0.191 9.357
150 HZ2 LYS 19 HZ2 LYS 19 -6.512 -0.940 8.019
151 HZ3 LYS 19 HZ3 LYS 19 -7.333 0.303 8.822
152 HN1 0A1 20 HN 0A1 20 -6.453 2.131 1.494
153 HA 0A1 20 HA 0A1 20 -4.001 0.778 1.588
154 HBC1 0A1 20 HB1 0A1 20 -5.915 1.247 -0.713
155 HBC2 0A1 20 HB2 0A1 20 -5.899 -0.131 0.381
156 HD1 0A1 20 HD1 0A1 20 -4.880 1.048 -2.768
157 HD2 0A1 20 HD2 0A1 20 -3.669 -1.523 0.393
158 HE1 0A1 20 HE1 0A1 20 -3.405 -0.149 -4.319
159 HE2 0A1 20 HE2 0A1 20 -2.192 -2.737 -1.146
160 HMC1 0A1 20 HM1 0A1 20 -2.085 -2.991 -5.590
161 HMC2 0A1 20 HM2 0A1 20 -1.768 -1.256 -5.512
162 HMC3 0A1 20 HM3 0A1 20 -3.351 -1.879 -5.064
163 H GLN 21 HN GLN 21 -5.041 3.615 -0.249
164 HA GLN 21 HA GLN 21 -2.679 4.062 -1.697
165 HB2 GLN 21 HB2 GLN 21 -4.735 6.013 -0.654
166 HB3 GLN 21 HB1 GLN 21 -3.481 6.428 -1.809
167 HG2 GLN 21 HG2 GLN 21 -4.405 4.864 -3.410
168 HG3 GLN 21 HG1 GLN 21 -5.622 4.361 -2.237
169 HE21 GLN 21 HE21 GLN 21 -7.319 4.966 -3.547
170 HE22 GLN 21 HE22 GLN 21 -7.732 6.620 -3.834
171 H ALA 22 HN ALA 22 -3.760 5.377 1.408
172 HA ALA 22 HA ALA 22 -1.489 6.945 1.916
173 HB1 ALA 22 HB1 ALA 22 -3.383 5.706 3.908
174 HB2 ALA 22 HB2 ALA 22 -3.625 7.241 3.076
175 HB3 ALA 22 HB3 ALA 22 -2.288 7.055 4.210
176 H ASP 23 HN ASP 23 -2.159 3.551 2.501
177 HA ASP 23 HA ASP 23 0.113 3.165 4.213
178 HB2 ASP 23 HB2 ASP 23 -2.079 1.734 4.003
179 HB3 ASP 23 HB1 ASP 23 -1.191 0.916 2.719
180 H LEU 24 HN LEU 24 -0.570 2.952 0.796
181 HA LEU 24 HA LEU 24 1.808 1.709 -0.046
182 HB2 LEU 24 HB2 LEU 24 -0.005 3.687 -1.408
183 HB3 LEU 24 HB1 LEU 24 1.396 2.992 -2.198
184 HG LEU 24 HG LEU 24 -0.988 1.454 -1.168
185 HD11 LEU 24 HD11 LEU 24 -0.082 2.109 -3.964
186 HD12 LEU 24 HD12 LEU 24 -1.492 2.776 -3.143
187 HD13 LEU 24 HD13 LEU 24 -1.434 1.059 -3.541
188 HD21 LEU 24 HD21 LEU 24 1.476 0.537 -2.647
189 HD22 LEU 24 HD22 LEU 24 0.049 -0.452 -2.337
190 HD23 LEU 24 HD23 LEU 24 1.031 0.126 -0.991
191 H ALA 25 HN ALA 25 1.111 4.957 0.999
192 HA ALA 25 HA ALA 25 3.374 6.248 -0.049
193 HB1 ALA 25 HB1 ALA 25 1.463 7.458 0.889
194 HB2 ALA 25 HB2 ALA 25 2.980 7.960 1.636
195 HB3 ALA 25 HB3 ALA 25 1.889 6.874 2.497
196 H LYS 26 HN LYS 26 2.904 4.228 2.718
197 HA LYS 26 HA LYS 26 5.504 4.696 3.866
198 HB2 LYS 26 HB2 LYS 26 3.747 2.289 4.334
199 HB3 LYS 26 HB1 LYS 26 4.942 2.979 5.414
200 HG2 LYS 26 HG2 LYS 26 3.538 4.800 5.962
201 HG3 LYS 26 HG1 LYS 26 2.413 4.409 4.655
202 HD2 LYS 26 HD2 LYS 26 1.951 2.242 5.773
203 HD3 LYS 26 HD1 LYS 26 2.970 2.758 7.114
204 HE2 LYS 26 HE2 LYS 26 1.477 4.561 7.630
205 HE3 LYS 26 HE1 LYS 26 0.525 4.248 6.178
206 HZ1 LYS 26 HZ1 LYS 26 0.804 2.435 8.515
207 HZ2 LYS 26 HZ2 LYS 26 -0.045 2.064 7.097
208 HZ3 LYS 26 HZ3 LYS 26 -0.573 3.326 8.096
209 HN1 0A1 27 HN 0A1 27 3.885 2.071 2.174
210 HA 0A1 27 HA 0A1 27 6.047 0.300 2.071
211 HBC1 0A1 27 HB1 0A1 27 3.529 0.518 0.428
212 HBC2 0A1 27 HB2 0A1 27 3.820 -0.521 1.817
213 HD1 0A1 27 HD1 0A1 27 3.524 -0.505 -1.619
214 HD2 0A1 27 HD2 0A1 27 5.980 -2.124 1.448
215 HE1 0A1 27 HE1 0A1 27 4.211 -2.298 -3.133
216 HE2 0A1 27 HE2 0A1 27 6.673 -3.940 -0.055
217 HMC1 0A1 27 HM1 0A1 27 4.739 -5.655 -3.550
218 HMC2 0A1 27 HM2 0A1 27 4.983 -4.120 -4.387
219 HMC3 0A1 27 HM3 0A1 27 3.873 -4.206 -3.021
220 H GLN 28 HN GLN 28 4.699 2.294 -0.579
221 HA GLN 28 HA GLN 28 6.500 1.294 -2.494
222 HB2 GLN 28 HB2 GLN 28 4.870 3.831 -2.515
223 HB3 GLN 28 HB1 GLN 28 5.725 3.182 -3.907
224 HG2 GLN 28 HG2 GLN 28 4.360 1.146 -3.773
225 HG3 GLN 28 HG1 GLN 28 3.479 1.848 -2.417
226 HE21 GLN 28 HE21 GLN 28 2.516 0.994 -5.028
227 HE22 GLN 28 HE22 GLN 28 1.759 2.380 -5.734
228 H LYS 29 HN LYS 29 6.727 3.996 -0.292
229 HA LYS 29 HA LYS 29 8.793 5.396 -1.535
230 HB2 LYS 29 HB2 LYS 29 7.531 6.373 0.282
231 HB3 LYS 29 HB1 LYS 29 8.074 5.117 1.387
232 HG2 LYS 29 HG2 LYS 29 10.349 5.915 1.199
233 HG3 LYS 29 HG1 LYS 29 9.832 7.156 0.063
234 HD2 LYS 29 HD2 LYS 29 8.501 8.226 1.755
235 HD3 LYS 29 HD1 LYS 29 8.818 6.912 2.891
236 HE2 LYS 29 HE2 LYS 29 11.184 7.483 2.911
237 HE3 LYS 29 HE1 LYS 29 10.899 8.765 1.736
238 HZ1 LYS 29 HZ1 LYS 29 9.618 9.963 3.314
239 HZ2 LYS 29 HZ2 LYS 29 11.059 9.525 4.080
240 HZ3 LYS 29 HZ3 LYS 29 9.633 8.683 4.415
241 H ASP 30 HN ASP 30 9.004 3.054 1.163
242 HA ASP 30 HA ASP 30 11.835 2.836 0.962
243 HB2 ASP 30 HB2 ASP 30 10.629 2.333 3.054
244 HB3 ASP 30 HB1 ASP 30 9.884 0.937 2.282
245 H LEU 31 HN LEU 31 9.147 1.108 -0.458
246 HA LEU 31 HA LEU 31 10.520 -1.161 -1.357
247 HB2 LEU 31 HB2 LEU 31 8.034 -0.849 -1.236
248 HB3 LEU 31 HB1 LEU 31 8.137 0.191 -2.630
249 HG LEU 31 HG LEU 31 7.326 -2.206 -2.965
250 HD11 LEU 31 HD11 LEU 31 8.434 -2.387 -5.136
251 HD12 LEU 31 HD12 LEU 31 9.580 -1.140 -4.642
252 HD13 LEU 31 HD13 LEU 31 7.867 -0.752 -4.801
253 HD21 LEU 31 HD21 LEU 31 8.928 -3.939 -3.206
254 HD22 LEU 31 HD22 LEU 31 9.157 -3.231 -1.607
255 HD23 LEU 31 HD23 LEU 31 10.267 -2.833 -2.920
256 H ALA 32 HN ALA 32 10.016 2.011 -2.826
257 HA ALA 32 HA ALA 32 11.155 1.431 -5.335
258 HB1 ALA 32 HB1 ALA 32 11.355 3.846 -5.606
259 HB2 ALA 32 HB2 ALA 32 11.041 4.071 -3.886
260 HB3 ALA 32 HB3 ALA 32 9.785 3.410 -4.932
261 H ASP 33 HN ASP 33 12.560 2.394 -2.266
262 HA ASP 33 HA ASP 33 15.209 2.733 -3.377
263 HB2 ASP 33 HB2 ASP 33 14.379 4.031 -1.391
264 HB3 ASP 33 HB1 ASP 33 14.411 2.535 -0.464
265 HN1 0A1 34 HN 0A1 34 13.333 0.258 -1.859
266 HA 0A1 34 HA 0A1 34 15.412 -1.560 -1.237
267 HBC1 0A1 34 HB1 0A1 34 12.492 -2.026 -1.821
268 HBC2 0A1 34 HB2 0A1 34 13.194 -1.732 -0.240
269 HD1 0A1 34 HD1 0A1 34 15.169 -3.454 0.360
270 HD2 0A1 34 HD2 0A1 34 11.982 -4.204 -2.352
271 HE1 0A1 34 HE1 0A1 34 15.471 -5.863 0.684
272 HE2 0A1 34 HE2 0A1 34 12.275 -6.620 -2.045
273 HMC1 0A1 34 HM1 0A1 34 15.687 -9.021 -0.592
274 HMC2 0A1 34 HM2 0A1 34 15.482 -8.161 0.935
275 HMC3 0A1 34 HM3 0A1 34 16.048 -7.297 -0.489
276 HN1 NH2 35 HN1 NH2 35 14.049 -1.024 -3.512
277 HN2 NH2 35 HN2 NH2 35 14.073 -1.316 -5.217
Start of MODEL 5
1 H1 ACE 0 HA1 ACE 0 11.293 -10.095 3.476
2 H2 ACE 0 HA2 ACE 0 12.879 -9.353 3.686
3 H3 ACE 0 HA3 ACE 0 12.495 -10.127 2.150
4 HA PRO 1 HA PRO 1 10.322 -6.479 0.705
5 HB2 PRO 1 HB2 PRO 1 7.627 -7.633 1.001
6 HB3 PRO 1 HB1 PRO 1 8.467 -7.105 -0.465
7 HG2 PRO 1 HG2 PRO 1 8.029 -9.685 0.041
8 HG3 PRO 1 HG1 PRO 1 9.495 -9.118 -0.784
9 HD2 PRO 1 HD2 PRO 1 9.144 -9.974 2.056
10 HD3 PRO 1 HD1 PRO 1 10.494 -10.276 0.941
11 HA PRO 2 HA PRO 2 8.877 -4.218 4.262
12 HB2 PRO 2 HB2 PRO 2 7.388 -2.438 2.468
13 HB3 PRO 2 HB1 PRO 2 8.803 -2.084 3.476
14 HG2 PRO 2 HG2 PRO 2 8.947 -2.170 0.805
15 HG3 PRO 2 HG1 PRO 2 10.291 -2.671 1.852
16 HD2 PRO 2 HD2 PRO 2 8.316 -4.365 0.384
17 HD3 PRO 2 HD1 PRO 2 10.062 -4.600 0.607
18 H THR 3 HN THR 3 6.745 -3.077 4.994
19 HA THR 3 HA THR 3 4.696 -5.030 5.081
20 HB THR 3 HB THR 3 3.390 -3.180 6.226
21 HG1 THR 3 HG1 THR 3 4.428 -1.380 5.302
22 HG21 THR 3 HG21 THR 3 4.779 -3.224 8.247
23 HG22 THR 3 HG22 THR 3 6.139 -3.819 7.294
24 HG23 THR 3 HG23 THR 3 4.696 -4.814 7.488
25 H LYS 4 HN LYS 4 3.881 -5.463 3.076
26 HA LYS 4 HA LYS 4 3.136 -3.369 1.263
27 HB2 LYS 4 HB2 LYS 4 2.352 -5.206 -0.170
28 HB3 LYS 4 HB1 LYS 4 4.014 -5.404 0.361
29 HG2 LYS 4 HG2 LYS 4 3.277 -6.995 2.060
30 HG3 LYS 4 HG1 LYS 4 1.611 -6.804 1.501
31 HD2 LYS 4 HD2 LYS 4 2.409 -7.476 -0.766
32 HD3 LYS 4 HD1 LYS 4 3.956 -7.898 -0.026
33 HE2 LYS 4 HE2 LYS 4 2.781 -9.455 1.481
34 HE3 LYS 4 HE1 LYS 4 1.268 -9.086 0.654
35 HZ1 LYS 4 HZ1 LYS 4 2.307 -11.131 -0.153
36 HZ2 LYS 4 HZ2 LYS 4 3.667 -10.253 -0.639
37 HZ3 LYS 4 HZ3 LYS 4 2.174 -9.971 -1.376
38 HA PRO 5 HA PRO 5 -0.982 -2.893 2.783
39 HB2 PRO 5 HB2 PRO 5 -2.032 -1.516 0.696
40 HB3 PRO 5 HB1 PRO 5 -0.918 -0.782 1.863
41 HG2 PRO 5 HG2 PRO 5 -0.378 -1.782 -0.879
42 HG3 PRO 5 HG1 PRO 5 0.256 -0.348 -0.048
43 HD2 PRO 5 HD2 PRO 5 1.657 -2.675 -0.325
44 HD3 PRO 5 HD1 PRO 5 1.907 -1.521 0.998
45 H THR 6 HN THR 6 -3.027 -3.762 2.495
46 HA THR 6 HA THR 6 -3.199 -6.105 0.922
47 HB THR 6 HB THR 6 -4.432 -6.038 2.965
48 HG1 THR 6 HG1 THR 6 -5.442 -6.895 0.823
49 HG21 THR 6 HG21 THR 6 -5.959 -3.701 1.814
50 HG22 THR 6 HG22 THR 6 -4.807 -3.636 3.148
51 HG23 THR 6 HG23 THR 6 -6.326 -4.512 3.336
52 H LYS 7 HN LYS 7 -4.064 -6.482 -1.019
53 HA LYS 7 HA LYS 7 -4.523 -4.277 -2.771
54 HB2 LYS 7 HB2 LYS 7 -4.958 -7.241 -3.199
55 HB3 LYS 7 HB1 LYS 7 -5.011 -6.019 -4.461
56 HG2 LYS 7 HG2 LYS 7 -2.618 -6.799 -2.811
57 HG3 LYS 7 HG1 LYS 7 -2.893 -7.156 -4.517
58 HD2 LYS 7 HD2 LYS 7 -2.972 -4.681 -4.920
59 HD3 LYS 7 HD1 LYS 7 -2.446 -4.459 -3.252
60 HE2 LYS 7 HE2 LYS 7 -0.538 -4.336 -4.720
61 HE3 LYS 7 HE1 LYS 7 -0.433 -5.799 -3.741
62 HZ1 LYS 7 HZ1 LYS 7 0.132 -6.211 -6.059
63 HZ2 LYS 7 HZ2 LYS 7 -1.393 -5.675 -6.551
64 HZ3 LYS 7 HZ3 LYS 7 -1.251 -7.075 -5.615
65 HA PRO 8 HA PRO 8 -8.848 -3.966 -1.867
66 HB2 PRO 8 HB2 PRO 8 -9.460 -2.041 -3.648
67 HB3 PRO 8 HB1 PRO 8 -8.543 -1.700 -2.167
68 HG2 PRO 8 HG2 PRO 8 -7.574 -2.013 -4.953
69 HG3 PRO 8 HG1 PRO 8 -7.040 -0.889 -3.689
70 HD2 PRO 8 HD2 PRO 8 -5.714 -3.198 -4.360
71 HD3 PRO 8 HD1 PRO 8 -5.603 -2.404 -2.778
72 H GLY 9 HN GLY 9 -9.165 -6.134 -2.730
73 HA2 GLY 9 HA2 GLY 9 -10.279 -6.181 -5.447
74 HA3 GLY 9 HA1 GLY 9 -9.871 -7.593 -4.489
75 H ASP 10 HN ASP 10 -11.150 -7.862 -2.489
76 HA ASP 10 HA ASP 10 -13.977 -7.417 -3.045
77 HB2 ASP 10 HB2 ASP 10 -12.644 -9.083 -0.896
78 HB3 ASP 10 HB1 ASP 10 -14.356 -9.068 -1.279
79 H ASN 11 HN ASN 11 -11.485 -6.042 -1.371
80 HA ASN 11 HA ASN 11 -13.231 -4.838 0.662
81 HB2 ASN 11 HB2 ASN 11 -11.178 -4.409 1.959
82 HB3 ASN 11 HB1 ASN 11 -11.404 -6.124 1.645
83 HD21 ASN 11 HD21 ASN 11 -8.973 -4.748 2.332
84 HD22 ASN 11 HD22 ASN 11 -7.865 -5.016 1.031
85 H ALA 12 HN ALA 12 -12.796 -4.098 -2.161
86 HA ALA 12 HA ALA 12 -11.105 -1.811 -2.323
87 HB1 ALA 12 HB1 ALA 12 -13.307 -2.690 -4.165
88 HB2 ALA 12 HB2 ALA 12 -11.633 -3.240 -4.236
89 HB3 ALA 12 HB3 ALA 12 -12.021 -1.545 -4.540
90 H THR 13 HN THR 13 -13.144 -1.629 -0.236
91 HA THR 13 HA THR 13 -15.154 0.225 -0.911
92 HB THR 13 HB THR 13 -15.164 0.816 1.503
93 HG1 THR 13 HG1 THR 13 -13.491 -1.005 2.467
94 HG21 THR 13 HG21 THR 13 -15.753 -1.390 2.360
95 HG22 THR 13 HG22 THR 13 -14.961 -2.148 0.979
96 HG23 THR 13 HG23 THR 13 -16.396 -1.151 0.736
97 HA PRO 14 HA PRO 14 -13.042 4.051 -1.648
98 HB2 PRO 14 HB2 PRO 14 -14.951 5.214 0.330
99 HB3 PRO 14 HB1 PRO 14 -14.592 5.730 -1.329
100 HG2 PRO 14 HG2 PRO 14 -16.843 4.460 -0.756
101 HG3 PRO 14 HG1 PRO 14 -15.971 4.161 -2.272
102 HD2 PRO 14 HD2 PRO 14 -16.167 2.460 0.157
103 HD3 PRO 14 HD1 PRO 14 -16.014 1.991 -1.549
104 H GLU 15 HN GLU 15 -13.840 3.138 1.655
105 HA GLU 15 HA GLU 15 -12.046 4.891 2.958
106 HB2 GLU 15 HB2 GLU 15 -13.241 2.292 3.884
107 HB3 GLU 15 HB1 GLU 15 -12.446 3.472 4.913
108 HG2 GLU 15 HG2 GLU 15 -14.965 3.905 3.331
109 HG3 GLU 15 HG1 GLU 15 -14.842 3.680 5.070
110 H LYS 16 HN LYS 16 -11.858 1.416 2.219
111 HA LYS 16 HA LYS 16 -9.198 1.163 3.241
112 HB2 LYS 16 HB2 LYS 16 -10.842 -0.700 3.185
113 HB3 LYS 16 HB1 LYS 16 -10.739 -0.710 1.436
114 HG2 LYS 16 HG2 LYS 16 -9.399 -2.491 2.387
115 HG3 LYS 16 HG1 LYS 16 -8.380 -1.312 1.562
116 HD2 LYS 16 HD2 LYS 16 -7.351 -1.973 3.654
117 HD3 LYS 16 HD1 LYS 16 -7.849 -0.284 3.743
118 HE2 LYS 16 HE2 LYS 16 -9.857 -0.946 4.973
119 HE3 LYS 16 HE1 LYS 16 -9.361 -2.634 4.879
120 HZ1 LYS 16 HZ1 LYS 16 -7.858 -0.470 6.253
121 HZ2 LYS 16 HZ2 LYS 16 -7.396 -2.094 6.173
122 HZ3 LYS 16 HZ3 LYS 16 -8.797 -1.655 7.012
123 H LEU 17 HN LEU 17 -10.645 1.676 0.115
124 HA LEU 17 HA LEU 17 -8.409 1.254 -1.505
125 HB2 LEU 17 HB2 LEU 17 -10.694 1.481 -2.340
126 HB3 LEU 17 HB1 LEU 17 -10.721 3.160 -1.847
127 HG LEU 17 HG LEU 17 -8.950 3.647 -3.509
128 HD11 LEU 17 HD11 LEU 17 -8.605 1.901 -5.286
129 HD12 LEU 17 HD12 LEU 17 -9.319 0.735 -4.170
130 HD13 LEU 17 HD13 LEU 17 -7.827 1.574 -3.741
131 HD21 LEU 17 HD21 LEU 17 -11.440 2.315 -4.550
132 HD22 LEU 17 HD22 LEU 17 -10.409 3.410 -5.473
133 HD23 LEU 17 HD23 LEU 17 -11.278 3.999 -4.055
134 H ALA 18 HN ALA 18 -9.552 4.180 0.149
135 HA ALA 18 HA ALA 18 -7.406 5.831 -0.751
136 HB1 ALA 18 HB1 ALA 18 -9.187 6.144 1.668
137 HB2 ALA 18 HB2 ALA 18 -9.512 6.780 0.057
138 HB3 ALA 18 HB3 ALA 18 -8.143 7.390 0.986
139 H LYS 19 HN LYS 19 -7.926 3.720 2.009
140 HA LYS 19 HA LYS 19 -5.600 4.395 3.454
141 HB2 LYS 19 HB2 LYS 19 -7.412 3.083 4.448
142 HB3 LYS 19 HB1 LYS 19 -7.103 1.771 3.321
143 HG2 LYS 19 HG2 LYS 19 -6.168 1.219 5.460
144 HG3 LYS 19 HG1 LYS 19 -4.858 1.492 4.311
145 HD2 LYS 19 HD2 LYS 19 -4.618 3.793 5.197
146 HD3 LYS 19 HD1 LYS 19 -5.860 3.429 6.396
147 HE2 LYS 19 HE2 LYS 19 -4.443 1.602 7.261
148 HE3 LYS 19 HE1 LYS 19 -3.193 2.051 6.101
149 HZ1 LYS 19 HZ1 LYS 19 -2.736 3.003 8.253
150 HZ2 LYS 19 HZ2 LYS 19 -4.242 3.762 8.287
151 HZ3 LYS 19 HZ3 LYS 19 -3.083 4.239 7.153
152 HN1 0A1 20 HN 0A1 20 -6.235 2.028 0.912
153 HA 0A1 20 HA 0A1 20 -3.721 0.816 0.787
154 HBC1 0A1 20 HB1 0A1 20 -5.796 1.352 -1.352
155 HBC2 0A1 20 HB2 0A1 20 -5.596 -0.117 -0.408
156 HD1 0A1 20 HD1 0A1 20 -4.822 1.512 -3.460
157 HD2 0A1 20 HD2 0A1 20 -3.375 -1.417 -0.739
158 HE1 0A1 20 HE1 0A1 20 -3.424 0.568 -5.235
159 HE2 0A1 20 HE2 0A1 20 -1.967 -2.376 -2.511
160 HMC1 0A1 20 HM1 0A1 20 -3.343 -1.043 -6.304
161 HMC2 0A1 20 HM2 0A1 20 -3.184 -2.753 -5.901
162 HMC3 0A1 20 HM3 0A1 20 -2.014 -1.999 -6.975
163 H GLN 21 HN GLN 21 -4.983 3.680 -0.857
164 HA GLN 21 HA GLN 21 -2.684 4.324 -2.332
165 HB2 GLN 21 HB2 GLN 21 -4.842 6.115 -1.209
166 HB3 GLN 21 HB1 GLN 21 -3.644 6.621 -2.386
167 HG2 GLN 21 HG2 GLN 21 -4.506 4.945 -3.958
168 HG3 GLN 21 HG1 GLN 21 -5.732 4.494 -2.774
169 HE21 GLN 21 HE21 GLN 21 -7.419 5.061 -4.132
170 HE22 GLN 21 HE22 GLN 21 -7.808 6.707 -4.488
171 H ALA 22 HN ALA 22 -3.790 5.427 0.846
172 HA ALA 22 HA ALA 22 -1.607 7.155 1.329
173 HB1 ALA 22 HB1 ALA 22 -2.404 7.229 3.621
174 HB2 ALA 22 HB2 ALA 22 -3.416 5.814 3.336
175 HB3 ALA 22 HB3 ALA 22 -3.761 7.328 2.499
176 H ASP 23 HN ASP 23 -2.143 3.753 1.962
177 HA ASP 23 HA ASP 23 0.105 3.403 3.677
178 HB2 ASP 23 HB2 ASP 23 -1.985 1.895 3.413
179 HB3 ASP 23 HB1 ASP 23 -1.134 1.205 2.035
180 H LEU 24 HN LEU 24 -0.430 3.271 0.222
181 HA LEU 24 HA LEU 24 1.982 2.084 -0.574
182 HB2 LEU 24 HB2 LEU 24 0.239 4.133 -1.919
183 HB3 LEU 24 HB1 LEU 24 1.663 3.458 -2.683
184 HG LEU 24 HG LEU 24 -0.744 1.874 -1.786
185 HD11 LEU 24 HD11 LEU 24 0.180 2.683 -4.536
186 HD12 LEU 24 HD12 LEU 24 -1.228 3.321 -3.687
187 HD13 LEU 24 HD13 LEU 24 -1.185 1.627 -4.173
188 HD21 LEU 24 HD21 LEU 24 1.707 1.051 -3.340
189 HD22 LEU 24 HD22 LEU 24 0.303 0.036 -3.008
190 HD23 LEU 24 HD23 LEU 24 1.327 0.585 -1.682
191 H ALA 25 HN ALA 25 1.214 5.319 0.471
192 HA ALA 25 HA ALA 25 3.558 6.613 -0.371
193 HB1 ALA 25 HB1 ALA 25 2.995 8.304 1.324
194 HB2 ALA 25 HB2 ALA 25 1.777 7.212 1.985
195 HB3 ALA 25 HB3 ALA 25 1.598 7.849 0.349
196 H LYS 26 HN LYS 26 2.855 4.555 2.308
197 HA LYS 26 HA LYS 26 5.408 5.073 3.597
198 HB2 LYS 26 HB2 LYS 26 3.221 3.111 4.321
199 HB3 LYS 26 HB1 LYS 26 4.608 3.521 5.311
200 HG2 LYS 26 HG2 LYS 26 2.371 5.379 4.530
201 HG3 LYS 26 HG1 LYS 26 2.623 4.649 6.117
202 HD2 LYS 26 HD2 LYS 26 4.787 5.830 6.278
203 HD3 LYS 26 HD1 LYS 26 4.453 6.608 4.731
204 HE2 LYS 26 HE2 LYS 26 3.903 8.112 6.543
205 HE3 LYS 26 HE1 LYS 26 2.433 7.625 5.704
206 HZ1 LYS 26 HZ1 LYS 26 3.405 6.399 8.227
207 HZ2 LYS 26 HZ2 LYS 26 1.927 6.101 7.462
208 HZ3 LYS 26 HZ3 LYS 26 2.231 7.613 8.147
209 HN1 0A1 27 HN 0A1 27 3.691 2.464 1.952
210 HA 0A1 27 HA 0A1 27 5.630 0.463 2.245
211 HBC1 0A1 27 HB1 0A1 27 3.442 0.870 0.215
212 HBC2 0A1 27 HB2 0A1 27 3.411 -0.154 1.644
213 HD1 0A1 27 HD1 0A1 27 3.763 -0.143 -1.824
214 HD2 0A1 27 HD2 0A1 27 5.309 -2.046 1.652
215 HE1 0A1 27 HE1 0A1 27 4.474 -2.039 -3.192
216 HE2 0A1 27 HE2 0A1 27 6.020 -3.969 0.289
217 HMC1 0A1 27 HM1 0A1 27 4.693 -5.373 -3.688
218 HMC2 0A1 27 HM2 0A1 27 5.359 -3.860 -4.309
219 HMC3 0A1 27 HM3 0A1 27 3.925 -3.833 -3.292
220 H GLN 28 HN GLN 28 4.987 2.552 -0.585
221 HA GLN 28 HA GLN 28 7.037 1.427 -2.161
222 HB2 GLN 28 HB2 GLN 28 5.702 4.129 -2.364
223 HB3 GLN 28 HB1 GLN 28 6.716 3.410 -3.609
224 HG2 GLN 28 HG2 GLN 28 5.149 1.604 -3.902
225 HG3 GLN 28 HG1 GLN 28 4.161 2.205 -2.570
226 HE21 GLN 28 HE21 GLN 28 3.460 1.749 -5.356
227 HE22 GLN 28 HE22 GLN 28 2.894 3.269 -5.966
228 H LYS 29 HN LYS 29 7.023 4.002 0.182
229 HA LYS 29 HA LYS 29 9.481 5.195 -0.446
230 HB2 LYS 29 HB2 LYS 29 7.750 6.175 1.026
231 HB3 LYS 29 HB1 LYS 29 8.091 4.935 2.226
232 HG2 LYS 29 HG2 LYS 29 10.357 5.781 2.459
233 HG3 LYS 29 HG1 LYS 29 10.016 7.019 1.251
234 HD2 LYS 29 HD2 LYS 29 8.248 7.925 2.694
235 HD3 LYS 29 HD1 LYS 29 8.621 6.700 3.907
236 HE2 LYS 29 HE2 LYS 29 9.659 8.820 4.487
237 HE3 LYS 29 HE1 LYS 29 10.886 7.609 4.117
238 HZ1 LYS 29 HZ1 LYS 29 11.192 8.574 1.959
239 HZ2 LYS 29 HZ2 LYS 29 11.346 9.791 3.119
240 HZ3 LYS 29 HZ3 LYS 29 9.927 9.670 2.208
241 H ASP 30 HN ASP 30 8.631 2.730 1.969
242 HA ASP 30 HA ASP 30 11.296 2.142 2.739
243 HB2 ASP 30 HB2 ASP 30 9.166 1.621 4.021
244 HB3 ASP 30 HB1 ASP 30 8.928 0.274 2.916
245 H LEU 31 HN LEU 31 9.108 0.837 0.325
246 HA LEU 31 HA LEU 31 10.546 -1.431 -0.432
247 HB2 LEU 31 HB2 LEU 31 8.210 -0.908 -1.066
248 HB3 LEU 31 HB1 LEU 31 8.801 0.345 -2.135
249 HG LEU 31 HG LEU 31 10.020 -1.450 -3.414
250 HD11 LEU 31 HD11 LEU 31 8.376 -3.204 -1.608
251 HD12 LEU 31 HD12 LEU 31 10.125 -3.220 -1.832
252 HD13 LEU 31 HD13 LEU 31 9.065 -3.749 -3.135
253 HD21 LEU 31 HD21 LEU 31 7.018 -1.614 -3.249
254 HD22 LEU 31 HD22 LEU 31 8.009 -2.194 -4.587
255 HD23 LEU 31 HD23 LEU 31 7.953 -0.471 -4.216
256 H ALA 32 HN ALA 32 10.862 1.934 -1.402
257 HA ALA 32 HA ALA 32 12.672 1.567 -3.531
258 HB1 ALA 32 HB1 ALA 32 11.470 3.668 -3.140
259 HB2 ALA 32 HB2 ALA 32 13.211 3.928 -3.245
260 HB3 ALA 32 HB3 ALA 32 12.412 3.932 -1.673
261 H ASP 33 HN ASP 33 13.075 1.604 -0.074
262 HA ASP 33 HA ASP 33 15.943 1.854 -0.142
263 HB2 ASP 33 HB2 ASP 33 14.503 2.595 1.790
264 HB3 ASP 33 HB1 ASP 33 14.207 0.897 2.146
265 HN1 0A1 34 HN 0A1 34 13.590 -0.693 -0.179
266 HA 0A1 34 HA 0A1 34 15.434 -2.801 0.444
267 HBC1 0A1 34 HB1 0A1 34 12.640 -2.872 -0.697
268 HBC2 0A1 34 HB2 0A1 34 13.074 -3.052 0.995
269 HD1 0A1 34 HD1 0A1 34 15.090 -4.972 1.188
270 HD2 0A1 34 HD2 0A1 34 11.916 -4.844 -1.636
271 HE1 0A1 34 HE1 0A1 34 15.270 -7.396 0.899
272 HE2 0A1 34 HE2 0A1 34 12.080 -7.274 -1.938
273 HMC1 0A1 34 HM1 0A1 34 12.789 -8.923 -2.481
274 HMC2 0A1 34 HM2 0A1 34 11.823 -9.266 -1.045
275 HMC3 0A1 34 HM3 0A1 34 12.951 -10.474 -1.649
276 HN1 NH2 35 HN1 NH2 35 14.353 -1.704 -1.853
277 HN2 NH2 35 HN2 NH2 35 14.633 -1.660 -3.557
Start of MODEL 6
1 H1 ACE 0 HA1 ACE 0 13.454 -9.602 1.852
2 H2 ACE 0 HA2 ACE 0 12.429 -9.618 3.284
3 H3 ACE 0 HA3 ACE 0 13.972 -8.768 3.348
4 HA PRO 1 HA PRO 1 11.179 -6.138 0.383
5 HB2 PRO 1 HB2 PRO 1 8.525 -7.361 0.778
6 HB3 PRO 1 HB1 PRO 1 9.334 -6.894 -0.726
7 HG2 PRO 1 HG2 PRO 1 8.988 -9.451 -0.065
8 HG3 PRO 1 HG1 PRO 1 10.428 -8.888 -0.936
9 HD2 PRO 1 HD2 PRO 1 10.123 -9.582 1.950
10 HD3 PRO 1 HD1 PRO 1 11.475 -9.907 0.846
11 HA PRO 2 HA PRO 2 9.485 -3.671 3.700
12 HB2 PRO 2 HB2 PRO 2 7.583 -2.431 1.826
13 HB3 PRO 2 HB1 PRO 2 8.943 -1.695 2.694
14 HG2 PRO 2 HG2 PRO 2 8.999 -2.071 0.053
15 HG3 PRO 2 HG1 PRO 2 10.454 -2.206 1.062
16 HD2 PRO 2 HD2 PRO 2 8.751 -4.377 -0.089
17 HD3 PRO 2 HD1 PRO 2 10.520 -4.279 0.044
18 H THR 3 HN THR 3 7.324 -2.988 4.662
19 HA THR 3 HA THR 3 5.663 -5.265 4.960
20 HB THR 3 HB THR 3 4.174 -3.443 6.159
21 HG1 THR 3 HG1 THR 3 6.537 -2.089 6.623
22 HG21 THR 3 HG21 THR 3 6.882 -4.303 7.178
23 HG22 THR 3 HG22 THR 3 5.383 -5.221 7.310
24 HG23 THR 3 HG23 THR 3 5.561 -3.693 8.175
25 H LYS 4 HN LYS 4 4.692 -5.857 3.080
26 HA LYS 4 HA LYS 4 3.430 -3.932 1.374
27 HB2 LYS 4 HB2 LYS 4 2.782 -5.927 0.025
28 HB3 LYS 4 HB1 LYS 4 4.509 -5.759 0.302
29 HG2 LYS 4 HG2 LYS 4 4.113 -7.370 2.276
30 HG3 LYS 4 HG1 LYS 4 2.598 -7.741 1.453
31 HD2 LYS 4 HD2 LYS 4 5.320 -7.887 0.182
32 HD3 LYS 4 HD1 LYS 4 4.463 -9.276 0.861
33 HE2 LYS 4 HE2 LYS 4 3.444 -7.526 -1.377
34 HE3 LYS 4 HE1 LYS 4 4.232 -9.086 -1.595
35 HZ1 LYS 4 HZ1 LYS 4 2.443 -10.121 -0.336
36 HZ2 LYS 4 HZ2 LYS 4 1.833 -9.299 -1.680
37 HZ3 LYS 4 HZ3 LYS 4 1.685 -8.625 -0.139
38 HA PRO 5 HA PRO 5 -0.518 -4.298 3.385
39 HB2 PRO 5 HB2 PRO 5 -1.730 -2.542 1.507
40 HB3 PRO 5 HB1 PRO 5 -1.013 -2.103 3.065
41 HG2 PRO 5 HG2 PRO 5 -0.054 -1.341 0.574
42 HG3 PRO 5 HG1 PRO 5 0.843 -1.272 2.103
43 HD2 PRO 5 HD2 PRO 5 0.970 -3.307 -0.064
44 HD3 PRO 5 HD1 PRO 5 2.254 -2.677 0.987
45 H THR 6 HN THR 6 -2.806 -4.824 2.818
46 HA THR 6 HA THR 6 -2.876 -6.980 0.930
47 HB THR 6 HB THR 6 -4.151 -7.016 3.083
48 HG1 THR 6 HG1 THR 6 -5.156 -8.489 1.960
49 HG21 THR 6 HG21 THR 6 -5.928 -5.035 1.666
50 HG22 THR 6 HG22 THR 6 -4.968 -4.727 3.111
51 HG23 THR 6 HG23 THR 6 -6.317 -5.859 3.173
52 H LYS 7 HN LYS 7 -4.243 -7.140 -0.900
53 HA LYS 7 HA LYS 7 -4.401 -4.629 -2.334
54 HB2 LYS 7 HB2 LYS 7 -4.503 -7.502 -3.113
55 HB3 LYS 7 HB1 LYS 7 -5.239 -6.322 -4.187
56 HG2 LYS 7 HG2 LYS 7 -2.907 -6.887 -4.777
57 HG3 LYS 7 HG1 LYS 7 -3.156 -5.171 -4.455
58 HD2 LYS 7 HD2 LYS 7 -2.230 -5.439 -2.224
59 HD3 LYS 7 HD1 LYS 7 -2.032 -7.163 -2.500
60 HE2 LYS 7 HE2 LYS 7 -0.647 -4.939 -3.980
61 HE3 LYS 7 HE1 LYS 7 0.082 -6.015 -2.792
62 HZ1 LYS 7 HZ1 LYS 7 0.643 -6.749 -4.982
63 HZ2 LYS 7 HZ2 LYS 7 -0.977 -6.776 -5.456
64 HZ3 LYS 7 HZ3 LYS 7 -0.414 -7.879 -4.302
65 HA PRO 8 HA PRO 8 -8.716 -4.193 -1.614
66 HB2 PRO 8 HB2 PRO 8 -9.181 -2.198 -3.410
67 HB3 PRO 8 HB1 PRO 8 -8.414 -1.942 -1.834
68 HG2 PRO 8 HG2 PRO 8 -7.226 -1.967 -4.518
69 HG3 PRO 8 HG1 PRO 8 -6.694 -1.151 -3.039
70 HD2 PRO 8 HD2 PRO 8 -5.608 -3.496 -4.114
71 HD3 PRO 8 HD1 PRO 8 -5.310 -2.835 -2.497
72 H GLY 9 HN GLY 9 -9.420 -6.221 -2.454
73 HA2 GLY 9 HA2 GLY 9 -10.223 -6.234 -5.270
74 HA3 GLY 9 HA1 GLY 9 -10.264 -7.610 -4.181
75 H ASP 10 HN ASP 10 -11.833 -7.462 -2.398
76 HA ASP 10 HA ASP 10 -14.334 -6.241 -3.276
77 HB2 ASP 10 HB2 ASP 10 -15.419 -7.705 -1.723
78 HB3 ASP 10 HB1 ASP 10 -14.242 -8.666 -2.597
79 H ASN 11 HN ASN 11 -11.735 -5.615 -1.309
80 HA ASN 11 HA ASN 11 -13.277 -3.857 0.462
81 HB2 ASN 11 HB2 ASN 11 -11.214 -3.625 1.779
82 HB3 ASN 11 HB1 ASN 11 -11.674 -5.313 1.613
83 HD21 ASN 11 HD21 ASN 11 -10.353 -6.704 0.514
84 HD22 ASN 11 HD22 ASN 11 -8.768 -6.270 -0.031
85 H ALA 12 HN ALA 12 -12.632 -3.536 -2.433
86 HA ALA 12 HA ALA 12 -10.746 -1.376 -2.627
87 HB1 ALA 12 HB1 ALA 12 -12.731 -2.390 -4.652
88 HB2 ALA 12 HB2 ALA 12 -11.079 -2.972 -4.458
89 HB3 ALA 12 HB3 ALA 12 -11.374 -1.310 -4.971
90 H THR 13 HN THR 13 -13.284 -1.220 -0.982
91 HA THR 13 HA THR 13 -15.030 0.711 -1.986
92 HB THR 13 HB THR 13 -15.505 1.227 0.398
93 HG1 THR 13 HG1 THR 13 -14.271 -0.388 1.839
94 HG21 THR 13 HG21 THR 13 -16.281 -1.000 1.041
95 HG22 THR 13 HG22 THR 13 -15.256 -1.718 -0.202
96 HG23 THR 13 HG23 THR 13 -16.603 -0.678 -0.660
97 HA PRO 14 HA PRO 14 -12.748 4.505 -2.175
98 HB2 PRO 14 HB2 PRO 14 -15.000 5.657 -0.583
99 HB3 PRO 14 HB1 PRO 14 -14.300 6.216 -2.114
100 HG2 PRO 14 HG2 PRO 14 -16.641 4.980 -2.065
101 HG3 PRO 14 HG1 PRO 14 -15.476 4.705 -3.375
102 HD2 PRO 14 HD2 PRO 14 -16.200 2.937 -1.101
103 HD3 PRO 14 HD1 PRO 14 -15.699 2.515 -2.749
104 H GLU 15 HN GLU 15 -14.208 3.548 0.896
105 HA GLU 15 HA GLU 15 -12.663 5.247 2.550
106 HB2 GLU 15 HB2 GLU 15 -14.222 2.738 3.062
107 HB3 GLU 15 HB1 GLU 15 -13.342 3.561 4.338
108 HG2 GLU 15 HG2 GLU 15 -15.513 4.779 2.652
109 HG3 GLU 15 HG1 GLU 15 -15.703 4.176 4.296
110 H LYS 16 HN LYS 16 -12.329 1.800 1.724
111 HA LYS 16 HA LYS 16 -9.944 1.546 3.318
112 HB2 LYS 16 HB2 LYS 16 -11.780 -0.231 2.804
113 HB3 LYS 16 HB1 LYS 16 -10.897 -0.479 1.309
114 HG2 LYS 16 HG2 LYS 16 -9.625 -0.714 4.024
115 HG3 LYS 16 HG1 LYS 16 -10.376 -2.070 3.184
116 HD2 LYS 16 HD2 LYS 16 -8.820 -1.725 1.301
117 HD3 LYS 16 HD1 LYS 16 -8.050 -0.417 2.199
118 HE2 LYS 16 HE2 LYS 16 -8.201 -3.308 3.044
119 HE3 LYS 16 HE1 LYS 16 -6.782 -2.490 2.395
120 HZ1 LYS 16 HZ1 LYS 16 -8.146 -1.918 4.968
121 HZ2 LYS 16 HZ2 LYS 16 -6.901 -0.972 4.327
122 HZ3 LYS 16 HZ3 LYS 16 -6.603 -2.578 4.757
123 H LEU 17 HN LEU 17 -10.768 1.963 -0.058
124 HA LEU 17 HA LEU 17 -8.318 1.349 -1.235
125 HB2 LEU 17 HB2 LEU 17 -10.438 1.723 -2.452
126 HB3 LEU 17 HB1 LEU 17 -10.343 3.425 -2.061
127 HG LEU 17 HG LEU 17 -8.240 3.567 -3.393
128 HD11 LEU 17 HD11 LEU 17 -7.894 1.692 -5.042
129 HD12 LEU 17 HD12 LEU 17 -8.932 0.706 -4.012
130 HD13 LEU 17 HD13 LEU 17 -7.416 1.350 -3.382
131 HD21 LEU 17 HD21 LEU 17 -10.351 4.240 -4.344
132 HD22 LEU 17 HD22 LEU 17 -10.710 2.575 -4.796
133 HD23 LEU 17 HD23 LEU 17 -9.377 3.433 -5.572
134 H ALA 18 HN ALA 18 -9.557 4.413 0.036
135 HA ALA 18 HA ALA 18 -7.302 5.982 -0.612
136 HB1 ALA 18 HB1 ALA 18 -9.313 6.363 1.607
137 HB2 ALA 18 HB2 ALA 18 -9.473 6.950 -0.048
138 HB3 ALA 18 HB3 ALA 18 -8.205 7.588 0.995
139 H LYS 19 HN LYS 19 -8.022 3.833 2.036
140 HA LYS 19 HA LYS 19 -5.876 4.709 3.711
141 HB2 LYS 19 HB2 LYS 19 -7.993 3.466 4.435
142 HB3 LYS 19 HB1 LYS 19 -7.224 2.013 3.813
143 HG2 LYS 19 HG2 LYS 19 -6.889 2.148 6.187
144 HG3 LYS 19 HG1 LYS 19 -5.344 2.380 5.366
145 HD2 LYS 19 HD2 LYS 19 -5.525 4.785 5.659
146 HD3 LYS 19 HD1 LYS 19 -7.107 4.591 6.416
147 HE2 LYS 19 HE2 LYS 19 -6.036 3.258 8.202
148 HE3 LYS 19 HE1 LYS 19 -4.468 3.581 7.463
149 HZ1 LYS 19 HZ1 LYS 19 -6.337 5.614 8.548
150 HZ2 LYS 19 HZ2 LYS 19 -4.859 5.952 7.800
151 HZ3 LYS 19 HZ3 LYS 19 -4.891 5.107 9.263
152 HN1 0A1 20 HN 0A1 20 -6.377 2.086 1.395
153 HA 0A1 20 HA 0A1 20 -3.859 0.860 1.627
154 HBC1 0A1 20 HB1 0A1 20 -5.689 1.098 -0.775
155 HBC2 0A1 20 HB2 0A1 20 -5.704 -0.192 0.420
156 HD1 0A1 20 HD1 0A1 20 -4.826 0.460 -2.810
157 HD2 0A1 20 HD2 0A1 20 -3.148 -1.218 0.712
158 HE1 0A1 20 HE1 0A1 20 -3.264 -0.831 -4.182
159 HE2 0A1 20 HE2 0A1 20 -1.572 -2.520 -0.646
160 HMC1 0A1 20 HM1 0A1 20 -1.889 -1.626 -5.058
161 HMC2 0A1 20 HM2 0A1 20 -2.800 -3.084 -4.661
162 HMC3 0A1 20 HM3 0A1 20 -1.121 -3.217 -5.164
163 H GLN 21 HN GLN 21 -5.007 3.519 -0.408
164 HA GLN 21 HA GLN 21 -2.616 4.012 -1.790
165 HB2 GLN 21 HB2 GLN 21 -4.832 5.894 -0.975
166 HB3 GLN 21 HB1 GLN 21 -3.528 6.335 -2.067
167 HG2 GLN 21 HG2 GLN 21 -5.593 4.198 -2.495
168 HG3 GLN 21 HG1 GLN 21 -5.494 5.751 -3.321
169 HE21 GLN 21 HE21 GLN 21 -5.465 3.048 -4.417
170 HE22 GLN 21 HE22 GLN 21 -3.994 2.909 -5.313
171 H ALA 22 HN ALA 22 -3.841 5.291 1.258
172 HA ALA 22 HA ALA 22 -1.724 7.047 1.811
173 HB1 ALA 22 HB1 ALA 22 -3.482 5.574 3.771
174 HB2 ALA 22 HB2 ALA 22 -3.861 7.114 3.001
175 HB3 ALA 22 HB3 ALA 22 -2.504 6.998 4.121
176 H ASP 23 HN ASP 23 -2.137 3.600 2.489
177 HA ASP 23 HA ASP 23 0.275 3.404 4.029
178 HB2 ASP 23 HB2 ASP 23 -1.777 1.826 4.084
179 HB3 ASP 23 HB1 ASP 23 -1.048 1.070 2.669
180 H LEU 24 HN LEU 24 -0.592 3.034 0.654
181 HA LEU 24 HA LEU 24 1.785 1.855 -0.261
182 HB2 LEU 24 HB2 LEU 24 -0.185 3.685 -1.599
183 HB3 LEU 24 HB1 LEU 24 1.215 3.047 -2.438
184 HG LEU 24 HG LEU 24 -1.024 1.414 -1.242
185 HD11 LEU 24 HD11 LEU 24 -1.684 2.618 -3.243
186 HD12 LEU 24 HD12 LEU 24 -1.539 0.892 -3.576
187 HD13 LEU 24 HD13 LEU 24 -0.271 2.002 -4.098
188 HD21 LEU 24 HD21 LEU 24 1.052 0.194 -1.087
189 HD22 LEU 24 HD22 LEU 24 1.448 0.586 -2.761
190 HD23 LEU 24 HD23 LEU 24 0.083 -0.474 -2.401
191 H ALA 25 HN ALA 25 0.963 5.165 0.524
192 HA ALA 25 HA ALA 25 3.233 6.408 -0.574
193 HB1 ALA 25 HB1 ALA 25 1.269 7.662 0.164
194 HB2 ALA 25 HB2 ALA 25 2.736 8.261 0.938
195 HB3 ALA 25 HB3 ALA 25 1.621 7.231 1.837
196 H LYS 26 HN LYS 26 2.764 4.476 2.204
197 HA LYS 26 HA LYS 26 5.328 5.163 3.396
198 HB2 LYS 26 HB2 LYS 26 3.359 3.008 4.187
199 HB3 LYS 26 HB1 LYS 26 4.692 3.618 5.152
200 HG2 LYS 26 HG2 LYS 26 3.604 5.755 5.390
201 HG3 LYS 26 HG1 LYS 26 2.311 5.249 4.299
202 HD2 LYS 26 HD2 LYS 26 1.747 3.435 5.896
203 HD3 LYS 26 HD1 LYS 26 2.956 4.081 7.004
204 HE2 LYS 26 HE2 LYS 26 1.733 6.188 7.119
205 HE3 LYS 26 HE1 LYS 26 0.542 5.568 5.978
206 HZ1 LYS 26 HZ1 LYS 26 1.088 4.484 8.688
207 HZ2 LYS 26 HZ2 LYS 26 -0.024 3.844 7.591
208 HZ3 LYS 26 HZ3 LYS 26 -0.267 5.389 8.232
209 HN1 0A1 27 HN 0A1 27 3.679 2.395 1.930
210 HA 0A1 27 HA 0A1 27 5.792 0.569 2.115
211 HBC1 0A1 27 HB1 0A1 27 3.431 0.695 0.239
212 HBC2 0A1 27 HB2 0A1 27 3.574 -0.242 1.722
213 HD1 0A1 27 HD1 0A1 27 5.223 -2.161 1.780
214 HD2 0A1 27 HD2 0A1 27 4.124 -0.208 -1.829
215 HE1 0A1 27 HE1 0A1 27 6.071 -4.082 0.487
216 HE2 0A1 27 HE2 0A1 27 4.953 -2.100 -3.122
217 HMC1 0A1 27 HM1 0A1 27 5.494 -3.572 -3.981
218 HMC2 0A1 27 HM2 0A1 27 4.245 -4.494 -3.148
219 HMC3 0A1 27 HM3 0A1 27 5.617 -5.332 -3.861
220 H GLN 28 HN GLN 28 4.767 2.536 -0.684
221 HA GLN 28 HA GLN 28 6.768 1.521 -2.402
222 HB2 GLN 28 HB2 GLN 28 5.218 4.111 -2.574
223 HB3 GLN 28 HB1 GLN 28 6.166 3.407 -3.878
224 HG2 GLN 28 HG2 GLN 28 4.715 1.461 -3.916
225 HG3 GLN 28 HG1 GLN 28 3.785 2.113 -2.569
226 HE21 GLN 28 HE21 GLN 28 2.914 1.374 -5.228
227 HE22 GLN 28 HE22 GLN 28 2.203 2.792 -5.922
228 H LYS 29 HN LYS 29 6.684 4.235 -0.189
229 HA LYS 29 HA LYS 29 9.092 5.454 -0.960
230 HB2 LYS 29 HB2 LYS 29 7.395 6.511 0.486
231 HB3 LYS 29 HB1 LYS 29 7.760 5.348 1.754
232 HG2 LYS 29 HG2 LYS 29 10.038 6.208 1.867
233 HG3 LYS 29 HG1 LYS 29 9.640 7.394 0.627
234 HD2 LYS 29 HD2 LYS 29 7.957 8.381 2.082
235 HD3 LYS 29 HD1 LYS 29 8.293 7.166 3.315
236 HE2 LYS 29 HE2 LYS 29 10.210 9.258 2.294
237 HE3 LYS 29 HE1 LYS 29 9.398 9.260 3.857
238 HZ1 LYS 29 HZ1 LYS 29 11.373 7.253 2.925
239 HZ2 LYS 29 HZ2 LYS 29 10.573 7.211 4.414
240 HZ3 LYS 29 HZ3 LYS 29 11.653 8.464 4.069
241 H ASP 30 HN ASP 30 8.351 3.090 1.591
242 HA ASP 30 HA ASP 30 11.033 2.663 2.387
243 HB2 ASP 30 HB2 ASP 30 9.010 2.080 3.745
244 HB3 ASP 30 HB1 ASP 30 8.702 0.747 2.638
245 H LEU 31 HN LEU 31 9.014 1.292 -0.099
246 HA LEU 31 HA LEU 31 10.573 -0.908 -0.848
247 HB2 LEU 31 HB2 LEU 31 8.241 -0.402 -1.598
248 HB3 LEU 31 HB1 LEU 31 8.888 0.865 -2.619
249 HG LEU 31 HG LEU 31 10.256 -0.990 -3.752
250 HD11 LEU 31 HD11 LEU 31 9.225 -3.220 -3.635
251 HD12 LEU 31 HD12 LEU 31 8.187 -2.656 -2.324
252 HD13 LEU 31 HD13 LEU 31 9.936 -2.731 -2.099
253 HD21 LEU 31 HD21 LEU 31 7.253 -0.979 -4.017
254 HD22 LEU 31 HD22 LEU 31 8.407 -1.530 -5.231
255 HD23 LEU 31 HD23 LEU 31 8.356 0.171 -4.772
256 H ALA 32 HN ALA 32 10.685 2.487 -1.824
257 HA ALA 32 HA ALA 32 12.713 2.222 -3.771
258 HB1 ALA 32 HB1 ALA 32 12.954 4.639 -3.588
259 HB2 ALA 32 HB2 ALA 32 12.006 4.630 -2.101
260 HB3 ALA 32 HB3 ALA 32 11.251 4.179 -3.630
261 H ASP 33 HN ASP 33 12.798 2.721 -0.289
262 HA ASP 33 HA ASP 33 15.623 3.143 -0.143
263 HB2 ASP 33 HB2 ASP 33 14.205 3.957 1.649
264 HB3 ASP 33 HB1 ASP 33 13.610 2.332 1.965
265 HN1 0A1 34 HN 0A1 34 13.486 0.372 0.258
266 HA 0A1 34 HA 0A1 34 15.400 -1.563 0.923
267 HBC1 0A1 34 HB1 0A1 34 12.762 -1.728 -0.511
268 HBC2 0A1 34 HB2 0A1 34 13.099 -2.100 1.174
269 HD1 0A1 34 HD1 0A1 34 12.384 -3.527 -1.875
270 HD2 0A1 34 HD2 0A1 34 15.051 -3.986 1.402
271 HE1 0A1 34 HE1 0A1 34 12.727 -5.874 -2.493
272 HE2 0A1 34 HE2 0A1 34 15.403 -6.330 0.803
273 HMC1 0A1 34 HM1 0A1 34 12.999 -9.151 -1.569
274 HMC2 0A1 34 HM2 0A1 34 13.306 -8.097 -2.952
275 HMC3 0A1 34 HM3 0A1 34 12.283 -7.539 -1.634
276 HN1 NH2 35 HN1 NH2 35 14.521 -0.841 -1.493
277 HN2 NH2 35 HN2 NH2 35 14.767 -0.712 -3.195
Start of MODEL 7
1 H1 ACE 0 HA1 ACE 0 14.359 -7.821 3.461
2 H2 ACE 0 HA2 ACE 0 13.182 -8.813 2.605
3 H3 ACE 0 HA3 ACE 0 13.013 -8.600 4.346
4 HA PRO 1 HA PRO 1 11.244 -5.078 1.461
5 HB2 PRO 1 HB2 PRO 1 8.694 -6.037 1.002
6 HB3 PRO 1 HB1 PRO 1 10.041 -6.167 -0.140
7 HG2 PRO 1 HG2 PRO 1 8.927 -8.198 1.709
8 HG3 PRO 1 HG1 PRO 1 9.594 -8.394 0.077
9 HD2 PRO 1 HD2 PRO 1 10.970 -9.062 2.308
10 HD3 PRO 1 HD1 PRO 1 11.758 -8.488 0.825
11 HA PRO 2 HA PRO 2 8.962 -3.374 4.880
12 HB2 PRO 2 HB2 PRO 2 7.496 -1.484 3.547
13 HB3 PRO 2 HB1 PRO 2 9.216 -1.290 3.934
14 HG2 PRO 2 HG2 PRO 2 7.937 -2.054 1.368
15 HG3 PRO 2 HG1 PRO 2 9.356 -1.034 1.669
16 HD2 PRO 2 HD2 PRO 2 9.525 -3.615 0.834
17 HD3 PRO 2 HD1 PRO 2 10.775 -2.822 1.810
18 H THR 3 HN THR 3 6.622 -2.777 5.443
19 HA THR 3 HA THR 3 4.999 -5.027 5.102
20 HB THR 3 HB THR 3 3.179 -3.444 6.030
21 HG1 THR 3 HG1 THR 3 4.079 -1.455 5.535
22 HG21 THR 3 HG21 THR 3 4.401 -5.060 7.396
23 HG22 THR 3 HG22 THR 3 4.147 -3.556 8.281
24 HG23 THR 3 HG23 THR 3 5.726 -3.912 7.580
25 H LYS 4 HN LYS 4 4.178 -5.634 3.210
26 HA LYS 4 HA LYS 4 3.364 -3.646 1.263
27 HB2 LYS 4 HB2 LYS 4 3.014 -5.606 -0.224
28 HB3 LYS 4 HB1 LYS 4 4.655 -5.429 0.374
29 HG2 LYS 4 HG2 LYS 4 4.151 -7.149 2.092
30 HG3 LYS 4 HG1 LYS 4 2.581 -7.389 1.321
31 HD2 LYS 4 HD2 LYS 4 5.209 -7.631 -0.110
32 HD3 LYS 4 HD1 LYS 4 4.362 -9.007 0.611
33 HE2 LYS 4 HE2 LYS 4 2.409 -8.482 -0.825
34 HE3 LYS 4 HE1 LYS 4 3.348 -7.196 -1.583
35 HZ1 LYS 4 HZ1 LYS 4 3.383 -9.215 -2.904
36 HZ2 LYS 4 HZ2 LYS 4 4.035 -10.085 -1.611
37 HZ3 LYS 4 HZ3 LYS 4 4.935 -8.851 -2.340
38 HA PRO 5 HA PRO 5 -0.818 -3.984 2.712
39 HB2 PRO 5 HB2 PRO 5 -1.916 -2.229 0.961
40 HB3 PRO 5 HB1 PRO 5 -0.943 -1.709 2.350
41 HG2 PRO 5 HG2 PRO 5 -0.183 -1.915 -0.513
42 HG3 PRO 5 HG1 PRO 5 0.263 -0.695 0.695
43 HD2 PRO 5 HD2 PRO 5 1.900 -2.752 -0.078
44 HD3 PRO 5 HD1 PRO 5 2.000 -1.932 1.493
45 H THR 6 HN THR 6 -2.675 -5.019 2.110
46 HA THR 6 HA THR 6 -2.485 -6.842 -0.078
47 HB THR 6 HB THR 6 -3.548 -7.499 2.024
48 HG1 THR 6 HG1 THR 6 -4.303 -8.653 0.284
49 HG21 THR 6 HG21 THR 6 -5.686 -5.489 1.318
50 HG22 THR 6 HG22 THR 6 -4.538 -5.356 2.650
51 HG23 THR 6 HG23 THR 6 -5.751 -6.634 2.657
52 H LYS 7 HN LYS 7 -3.823 -6.969 -1.912
53 HA LYS 7 HA LYS 7 -4.489 -4.439 -3.057
54 HB2 LYS 7 HB2 LYS 7 -5.087 -7.212 -4.107
55 HB3 LYS 7 HB1 LYS 7 -5.127 -5.719 -5.032
56 HG2 LYS 7 HG2 LYS 7 -2.690 -6.980 -3.795
57 HG3 LYS 7 HG1 LYS 7 -3.107 -6.958 -5.507
58 HD2 LYS 7 HD2 LYS 7 -2.932 -4.530 -5.529
59 HD3 LYS 7 HD1 LYS 7 -2.553 -4.530 -3.808
60 HE2 LYS 7 HE2 LYS 7 -0.529 -4.290 -5.130
61 HE3 LYS 7 HE1 LYS 7 -0.523 -5.817 -4.251
62 HZ1 LYS 7 HZ1 LYS 7 -1.176 -5.460 -7.124
63 HZ2 LYS 7 HZ2 LYS 7 -1.213 -6.932 -6.295
64 HZ3 LYS 7 HZ3 LYS 7 0.253 -6.115 -6.503
65 HA PRO 8 HA PRO 8 -8.671 -4.345 -1.581
66 HB2 PRO 8 HB2 PRO 8 -9.503 -2.192 -3.012
67 HB3 PRO 8 HB1 PRO 8 -8.445 -2.049 -1.596
68 HG2 PRO 8 HG2 PRO 8 -7.757 -1.943 -4.480
69 HG3 PRO 8 HG1 PRO 8 -7.113 -0.992 -3.129
70 HD2 PRO 8 HD2 PRO 8 -5.815 -3.124 -4.236
71 HD3 PRO 8 HD1 PRO 8 -5.592 -2.593 -2.559
72 H GLY 9 HN GLY 9 -9.510 -6.245 -2.455
73 HA2 GLY 9 HA2 GLY 9 -10.455 -6.145 -5.229
74 HA3 GLY 9 HA1 GLY 9 -10.304 -7.592 -4.254
75 H ASP 10 HN ASP 10 -11.752 -7.635 -2.314
76 HA ASP 10 HA ASP 10 -14.454 -6.973 -3.207
77 HB2 ASP 10 HB2 ASP 10 -13.858 -9.302 -2.469
78 HB3 ASP 10 HB1 ASP 10 -13.616 -8.668 -0.846
79 H ASN 11 HN ASN 11 -12.120 -6.092 -0.888
80 HA ASN 11 HA ASN 11 -14.044 -4.566 0.710
81 HB2 ASN 11 HB2 ASN 11 -11.116 -5.176 1.188
82 HB3 ASN 11 HB1 ASN 11 -12.124 -4.218 2.262
83 HD21 ASN 11 HD21 ASN 11 -14.472 -5.852 1.946
84 HD22 ASN 11 HD22 ASN 11 -14.167 -7.322 2.801
85 H ALA 12 HN ALA 12 -13.126 -3.932 -2.036
86 HA ALA 12 HA ALA 12 -11.159 -1.875 -1.948
87 HB1 ALA 12 HB1 ALA 12 -11.513 -3.314 -3.891
88 HB2 ALA 12 HB2 ALA 12 -11.643 -1.603 -4.303
89 HB3 ALA 12 HB3 ALA 12 -13.100 -2.582 -4.131
90 H THR 13 HN THR 13 -13.750 -1.502 -0.403
91 HA THR 13 HA THR 13 -15.253 0.615 -1.345
92 HB THR 13 HB THR 13 -15.387 1.323 1.097
93 HG1 THR 13 HG1 THR 13 -13.411 -0.635 1.202
94 HG21 THR 13 HG21 THR 13 -17.025 -0.156 0.068
95 HG22 THR 13 HG22 THR 13 -16.710 -0.629 1.737
96 HG23 THR 13 HG23 THR 13 -15.999 -1.549 0.411
97 HA PRO 14 HA PRO 14 -12.661 4.070 -1.917
98 HB2 PRO 14 HB2 PRO 14 -14.215 6.038 -0.676
99 HB3 PRO 14 HB1 PRO 14 -14.379 5.498 -2.355
100 HG2 PRO 14 HG2 PRO 14 -15.985 4.772 0.019
101 HG3 PRO 14 HG1 PRO 14 -16.471 4.933 -1.679
102 HD2 PRO 14 HD2 PRO 14 -16.141 2.535 -0.493
103 HD3 PRO 14 HD1 PRO 14 -15.806 2.796 -2.212
104 H GLU 15 HN GLU 15 -13.977 3.562 1.301
105 HA GLU 15 HA GLU 15 -12.232 5.252 2.720
106 HB2 GLU 15 HB2 GLU 15 -13.633 2.734 3.610
107 HB3 GLU 15 HB1 GLU 15 -12.892 3.909 4.679
108 HG2 GLU 15 HG2 GLU 15 -14.463 5.599 3.976
109 HG3 GLU 15 HG1 GLU 15 -15.171 4.488 2.808
110 H LYS 16 HN LYS 16 -12.104 1.755 2.080
111 HA LYS 16 HA LYS 16 -9.556 1.447 3.361
112 HB2 LYS 16 HB2 LYS 16 -11.397 -0.325 3.102
113 HB3 LYS 16 HB1 LYS 16 -10.820 -0.514 1.454
114 HG2 LYS 16 HG2 LYS 16 -8.623 -1.153 2.275
115 HG3 LYS 16 HG1 LYS 16 -9.164 -0.920 3.938
116 HD2 LYS 16 HD2 LYS 16 -10.944 -2.641 3.479
117 HD3 LYS 16 HD1 LYS 16 -10.127 -2.970 1.952
118 HE2 LYS 16 HE2 LYS 16 -8.880 -3.205 4.688
119 HE3 LYS 16 HE1 LYS 16 -9.490 -4.552 3.730
120 HZ1 LYS 16 HZ1 LYS 16 -7.843 -4.113 2.062
121 HZ2 LYS 16 HZ2 LYS 16 -7.074 -4.255 3.562
122 HZ3 LYS 16 HZ3 LYS 16 -7.311 -2.729 2.877
123 H LEU 17 HN LEU 17 -10.729 1.949 0.125
124 HA LEU 17 HA LEU 17 -8.441 1.238 -1.312
125 HB2 LEU 17 HB2 LEU 17 -10.648 1.570 -2.308
126 HB3 LEU 17 HB1 LEU 17 -10.572 3.278 -1.932
127 HG LEU 17 HG LEU 17 -8.673 3.514 -3.503
128 HD11 LEU 17 HD11 LEU 17 -9.216 0.595 -3.984
129 HD12 LEU 17 HD12 LEU 17 -7.691 1.358 -3.524
130 HD13 LEU 17 HD13 LEU 17 -8.359 1.620 -5.133
131 HD21 LEU 17 HD21 LEU 17 -10.014 3.268 -5.535
132 HD22 LEU 17 HD22 LEU 17 -10.948 3.975 -4.217
133 HD23 LEU 17 HD23 LEU 17 -11.171 2.279 -4.643
134 H ALA 18 HN ALA 18 -9.505 4.422 -0.112
135 HA ALA 18 HA ALA 18 -7.176 5.805 -0.960
136 HB1 ALA 18 HB1 ALA 18 -9.282 6.950 -0.459
137 HB2 ALA 18 HB2 ALA 18 -7.950 7.606 0.492
138 HB3 ALA 18 HB3 ALA 18 -9.115 6.515 1.242
139 H LYS 19 HN LYS 19 -8.028 4.045 1.949
140 HA LYS 19 HA LYS 19 -5.798 4.837 3.508
141 HB2 LYS 19 HB2 LYS 19 -7.907 3.741 4.348
142 HB3 LYS 19 HB1 LYS 19 -7.318 2.231 3.672
143 HG2 LYS 19 HG2 LYS 19 -5.450 2.216 5.171
144 HG3 LYS 19 HG1 LYS 19 -5.854 3.830 5.758
145 HD2 LYS 19 HD2 LYS 19 -6.603 2.187 7.362
146 HD3 LYS 19 HD1 LYS 19 -8.005 2.942 6.601
147 HE2 LYS 19 HE2 LYS 19 -8.169 1.008 5.073
148 HE3 LYS 19 HE1 LYS 19 -6.823 0.255 5.924
149 HZ1 LYS 19 HZ1 LYS 19 -8.923 -0.600 6.708
150 HZ2 LYS 19 HZ2 LYS 19 -9.457 0.952 7.100
151 HZ3 LYS 19 HZ3 LYS 19 -8.162 0.266 7.943
152 HN1 0A1 20 HN 0A1 20 -6.391 2.226 1.231
153 HA 0A1 20 HA 0A1 20 -3.910 0.922 1.393
154 HBC1 0A1 20 HB1 0A1 20 -5.913 1.238 -0.847
155 HBC2 0A1 20 HB2 0A1 20 -5.720 -0.134 0.234
156 HD1 0A1 20 HD1 0A1 20 -4.998 1.120 -2.970
157 HD2 0A1 20 HD2 0A1 20 -3.400 -1.359 0.086
158 HE1 0A1 20 HE1 0A1 20 -3.574 0.017 -4.626
159 HE2 0A1 20 HE2 0A1 20 -1.958 -2.475 -1.559
160 HMC1 0A1 20 HM1 0A1 20 -2.096 -0.508 -5.582
161 HMC2 0A1 20 HM2 0A1 20 -3.187 -1.891 -5.688
162 HMC3 0A1 20 HM3 0A1 20 -1.498 -2.072 -6.146
163 H GLN 21 HN GLN 21 -5.014 3.651 -0.568
164 HA GLN 21 HA GLN 21 -2.645 4.025 -2.044
165 HB2 GLN 21 HB2 GLN 21 -4.722 6.065 -1.226
166 HB3 GLN 21 HB1 GLN 21 -3.511 6.297 -2.475
167 HG2 GLN 21 HG2 GLN 21 -5.753 4.296 -2.495
168 HG3 GLN 21 HG1 GLN 21 -5.636 5.761 -3.468
169 HE21 GLN 21 HE21 GLN 21 -5.893 2.946 -4.251
170 HE22 GLN 21 HE22 GLN 21 -4.557 2.620 -5.296
171 H ALA 22 HN ALA 22 -3.743 5.384 1.029
172 HA ALA 22 HA ALA 22 -1.501 7.060 1.446
173 HB1 ALA 22 HB1 ALA 22 -2.263 7.196 3.756
174 HB2 ALA 22 HB2 ALA 22 -3.348 5.830 3.489
175 HB3 ALA 22 HB3 ALA 22 -3.620 7.352 2.640
176 H ASP 23 HN ASP 23 -2.166 3.703 2.188
177 HA ASP 23 HA ASP 23 0.112 3.262 3.829
178 HB2 ASP 23 HB2 ASP 23 -2.006 1.815 3.612
179 HB3 ASP 23 HB1 ASP 23 -1.250 1.144 2.172
180 H LEU 24 HN LEU 24 -0.513 3.092 0.384
181 HA LEU 24 HA LEU 24 1.866 1.857 -0.439
182 HB2 LEU 24 HB2 LEU 24 0.085 3.859 -1.805
183 HB3 LEU 24 HB1 LEU 24 1.463 3.117 -2.592
184 HG LEU 24 HG LEU 24 -0.977 1.682 -1.545
185 HD11 LEU 24 HD11 LEU 24 -1.403 1.211 -3.900
186 HD12 LEU 24 HD12 LEU 24 0.009 2.165 -4.349
187 HD13 LEU 24 HD13 LEU 24 -1.377 2.947 -3.590
188 HD21 LEU 24 HD21 LEU 24 1.495 0.624 -2.909
189 HD22 LEU 24 HD22 LEU 24 0.021 -0.301 -2.626
190 HD23 LEU 24 HD23 LEU 24 0.970 0.283 -1.260
191 H ALA 25 HN ALA 25 1.124 5.152 0.449
192 HA ALA 25 HA ALA 25 3.458 6.382 -0.520
193 HB1 ALA 25 HB1 ALA 25 2.914 8.207 0.992
194 HB2 ALA 25 HB2 ALA 25 1.779 7.171 1.856
195 HB3 ALA 25 HB3 ALA 25 1.461 7.624 0.181
196 H LYS 26 HN LYS 26 2.828 4.439 2.244
197 HA LYS 26 HA LYS 26 5.365 5.076 3.516
198 HB2 LYS 26 HB2 LYS 26 3.225 3.070 4.248
199 HB3 LYS 26 HB1 LYS 26 4.637 3.448 5.219
200 HG2 LYS 26 HG2 LYS 26 3.842 5.734 5.506
201 HG3 LYS 26 HG1 LYS 26 2.427 5.365 4.513
202 HD2 LYS 26 HD2 LYS 26 1.721 3.682 6.120
203 HD3 LYS 26 HD1 LYS 26 3.154 3.997 7.098
204 HE2 LYS 26 HE2 LYS 26 2.395 6.276 7.492
205 HE3 LYS 26 HE1 LYS 26 0.978 5.986 6.486
206 HZ1 LYS 26 HZ1 LYS 26 0.246 4.302 8.049
207 HZ2 LYS 26 HZ2 LYS 26 0.465 5.777 8.843
208 HZ3 LYS 26 HZ3 LYS 26 1.616 4.551 9.007
209 HN1 0A1 27 HN 0A1 27 3.730 2.326 2.014
210 HA 0A1 27 HA 0A1 27 5.799 0.458 2.288
211 HBC1 0A1 27 HB1 0A1 27 3.544 0.661 0.290
212 HBC2 0A1 27 HB2 0A1 27 3.580 -0.291 1.768
213 HD1 0A1 27 HD1 0A1 27 3.578 -0.652 -1.598
214 HD2 0A1 27 HD2 0A1 27 5.909 -1.855 1.749
215 HE1 0A1 27 HE1 0A1 27 4.403 -2.571 -2.875
216 HE2 0A1 27 HE2 0A1 27 6.746 -3.794 0.480
217 HMC1 0A1 27 HM1 0A1 27 5.054 -5.952 -2.858
218 HMC2 0A1 27 HM2 0A1 27 5.293 -4.534 -3.881
219 HMC3 0A1 27 HM3 0A1 27 4.121 -4.478 -2.570
220 H GLN 28 HN GLN 28 4.893 2.369 -0.588
221 HA GLN 28 HA GLN 28 7.045 1.451 -2.154
222 HB2 GLN 28 HB2 GLN 28 5.230 3.832 -2.397
223 HB3 GLN 28 HB1 GLN 28 6.485 3.482 -3.579
224 HG2 GLN 28 HG2 GLN 28 5.465 1.336 -4.063
225 HG3 GLN 28 HG1 GLN 28 4.239 1.620 -2.829
226 HE21 GLN 28 HE21 GLN 28 2.623 1.384 -4.419
227 HE22 GLN 28 HE22 GLN 28 2.268 2.671 -5.521
228 H LYS 29 HN LYS 29 6.860 3.945 0.239
229 HA LYS 29 HA LYS 29 9.080 5.484 -0.517
230 HB2 LYS 29 HB2 LYS 29 7.465 6.213 1.172
231 HB3 LYS 29 HB1 LYS 29 7.957 4.896 2.227
232 HG2 LYS 29 HG2 LYS 29 10.198 5.854 2.361
233 HG3 LYS 29 HG1 LYS 29 9.676 7.190 1.339
234 HD2 LYS 29 HD2 LYS 29 8.021 7.835 3.018
235 HD3 LYS 29 HD1 LYS 29 8.522 6.485 4.037
236 HE2 LYS 29 HE2 LYS 29 10.270 8.795 3.190
237 HE3 LYS 29 HE1 LYS 29 9.509 8.610 4.769
238 HZ1 LYS 29 HZ1 LYS 29 11.555 6.801 3.592
239 HZ2 LYS 29 HZ2 LYS 29 10.794 6.569 5.087
240 HZ3 LYS 29 HZ3 LYS 29 11.797 7.905 4.850
241 H ASP 30 HN ASP 30 8.839 2.919 1.951
242 HA ASP 30 HA ASP 30 11.653 2.666 2.254
243 HB2 ASP 30 HB2 ASP 30 9.988 2.006 3.992
244 HB3 ASP 30 HB1 ASP 30 9.521 0.646 2.978
245 H LEU 31 HN LEU 31 9.265 1.144 0.217
246 HA LEU 31 HA LEU 31 10.746 -1.047 -0.695
247 HB2 LEU 31 HB2 LEU 31 8.311 -0.675 -1.048
248 HB3 LEU 31 HB1 LEU 31 8.707 0.571 -2.212
249 HG LEU 31 HG LEU 31 9.882 -1.194 -3.567
250 HD11 LEU 31 HD11 LEU 31 8.563 -2.962 -1.523
251 HD12 LEU 31 HD12 LEU 31 10.272 -2.897 -1.958
252 HD13 LEU 31 HD13 LEU 31 9.094 -3.533 -3.103
253 HD21 LEU 31 HD21 LEU 31 7.666 -0.352 -4.129
254 HD22 LEU 31 HD22 LEU 31 6.933 -1.550 -3.062
255 HD23 LEU 31 HD23 LEU 31 7.809 -2.069 -4.503
256 H ALA 32 HN ALA 32 10.693 2.315 -1.710
257 HA ALA 32 HA ALA 32 12.223 2.064 -4.054
258 HB1 ALA 32 HB1 ALA 32 10.976 4.091 -3.479
259 HB2 ALA 32 HB2 ALA 32 12.669 4.446 -3.820
260 HB3 ALA 32 HB3 ALA 32 12.095 4.401 -2.152
261 H ASP 33 HN ASP 33 13.107 2.165 -0.681
262 HA ASP 33 HA ASP 33 15.942 2.399 -1.237
263 HB2 ASP 33 HB2 ASP 33 15.107 3.442 0.784
264 HB3 ASP 33 HB1 ASP 33 14.420 1.918 1.333
265 HN1 0A1 34 HN 0A1 34 13.608 -0.060 -0.384
266 HA 0A1 34 HA 0A1 34 15.341 -2.235 0.001
267 HBC1 0A1 34 HB1 0A1 34 12.534 -2.141 -1.090
268 HBC2 0A1 34 HB2 0A1 34 12.988 -2.344 0.595
269 HD1 0A1 34 HD1 0A1 34 12.020 -4.013 -2.335
270 HD2 0A1 34 HD2 0A1 34 14.544 -4.441 1.062
271 HE1 0A1 34 HE1 0A1 34 12.035 -6.443 -2.662
272 HE2 0A1 34 HE2 0A1 34 14.566 -6.865 0.752
273 HMC1 0A1 34 HM1 0A1 34 14.727 -9.684 -1.095
274 HMC2 0A1 34 HM2 0A1 34 14.127 -9.119 0.467
275 HMC3 0A1 34 HM3 0A1 34 15.230 -8.115 -0.466
276 HN1 NH2 35 HN1 NH2 35 14.420 -1.194 -2.216
277 HN2 NH2 35 HN2 NH2 35 14.541 -0.937 -3.919
Start of MODEL 8
1 H1 ACE 0 HA1 ACE 0 12.841 -8.142 4.505
2 H2 ACE 0 HA2 ACE 0 14.396 -7.650 3.840
3 H3 ACE 0 HA3 ACE 0 13.277 -8.549 2.818
4 HA PRO 1 HA PRO 1 11.608 -4.691 1.377
5 HB2 PRO 1 HB2 PRO 1 9.053 -5.585 0.845
6 HB3 PRO 1 HB1 PRO 1 10.430 -5.791 -0.247
7 HG2 PRO 1 HG2 PRO 1 9.195 -7.736 1.619
8 HG3 PRO 1 HG1 PRO 1 9.886 -7.994 0.005
9 HD2 PRO 1 HD2 PRO 1 11.204 -8.655 2.270
10 HD3 PRO 1 HD1 PRO 1 12.034 -8.131 0.793
11 HA PRO 2 HA PRO 2 9.195 -2.945 4.706
12 HB2 PRO 2 HB2 PRO 2 7.564 -1.248 3.297
13 HB3 PRO 2 HB1 PRO 2 9.258 -0.893 3.680
14 HG2 PRO 2 HG2 PRO 2 8.067 -1.865 1.143
15 HG3 PRO 2 HG1 PRO 2 9.394 -0.721 1.407
16 HD2 PRO 2 HD2 PRO 2 9.789 -3.300 0.674
17 HD3 PRO 2 HD1 PRO 2 10.953 -2.378 1.643
18 H THR 3 HN THR 3 6.788 -2.426 5.186
19 HA THR 3 HA THR 3 5.345 -4.864 4.866
20 HB THR 3 HB THR 3 3.513 -3.404 6.034
21 HG1 THR 3 HG1 THR 3 4.136 -1.472 6.681
22 HG21 THR 3 HG21 THR 3 6.118 -4.071 7.404
23 HG22 THR 3 HG22 THR 3 4.802 -5.205 7.097
24 HG23 THR 3 HG23 THR 3 4.557 -3.845 8.193
25 H LYS 4 HN LYS 4 4.291 -5.365 3.081
26 HA LYS 4 HA LYS 4 3.194 -3.268 1.397
27 HB2 LYS 4 HB2 LYS 4 2.726 -5.159 -0.179
28 HB3 LYS 4 HB1 LYS 4 4.421 -4.904 0.198
29 HG2 LYS 4 HG2 LYS 4 4.039 -6.737 1.991
30 HG3 LYS 4 HG1 LYS 4 2.618 -7.134 1.017
31 HD2 LYS 4 HD2 LYS 4 5.438 -6.934 -0.021
32 HD3 LYS 4 HD1 LYS 4 4.616 -8.448 0.378
33 HE2 LYS 4 HE2 LYS 4 2.947 -8.007 -1.338
34 HE3 LYS 4 HE1 LYS 4 3.694 -6.451 -1.692
35 HZ1 LYS 4 HZ1 LYS 4 4.354 -8.107 -3.302
36 HZ2 LYS 4 HZ2 LYS 4 4.948 -9.112 -2.083
37 HZ3 LYS 4 HZ3 LYS 4 5.698 -7.630 -2.391
38 HA PRO 5 HA PRO 5 -0.783 -3.906 3.127
39 HB2 PRO 5 HB2 PRO 5 -2.208 -2.315 1.458
40 HB3 PRO 5 HB1 PRO 5 -1.088 -1.675 2.671
41 HG2 PRO 5 HG2 PRO 5 -0.797 -1.821 -0.244
42 HG3 PRO 5 HG1 PRO 5 -0.044 -0.720 0.920
43 HD2 PRO 5 HD2 PRO 5 1.128 -2.996 -0.291
44 HD3 PRO 5 HD1 PRO 5 1.816 -1.981 0.988
45 H THR 6 HN THR 6 -3.031 -4.499 2.541
46 HA THR 6 HA THR 6 -2.996 -6.780 0.800
47 HB THR 6 HB THR 6 -4.213 -6.843 2.943
48 HG1 THR 6 HG1 THR 6 -5.870 -8.018 2.142
49 HG21 THR 6 HG21 THR 6 -6.365 -5.682 3.172
50 HG22 THR 6 HG22 THR 6 -6.081 -4.863 1.636
51 HG23 THR 6 HG23 THR 6 -5.027 -4.544 3.014
52 H LYS 7 HN LYS 7 -4.288 -7.110 -1.026
53 HA LYS 7 HA LYS 7 -4.661 -4.754 -2.628
54 HB2 LYS 7 HB2 LYS 7 -5.273 -7.645 -3.260
55 HB3 LYS 7 HB1 LYS 7 -5.232 -6.325 -4.420
56 HG2 LYS 7 HG2 LYS 7 -2.906 -7.399 -2.840
57 HG3 LYS 7 HG1 LYS 7 -3.199 -7.606 -4.569
58 HD2 LYS 7 HD2 LYS 7 -3.048 -5.158 -4.847
59 HD3 LYS 7 HD1 LYS 7 -2.663 -5.008 -3.134
60 HE2 LYS 7 HE2 LYS 7 -0.651 -4.936 -4.520
61 HE3 LYS 7 HE1 LYS 7 -0.651 -6.330 -3.446
62 HZ1 LYS 7 HZ1 LYS 7 0.082 -6.832 -5.731
63 HZ2 LYS 7 HZ2 LYS 7 -1.460 -6.427 -6.299
64 HZ3 LYS 7 HZ3 LYS 7 -1.260 -7.740 -5.253
65 HA PRO 8 HA PRO 8 -8.996 -4.443 -1.656
66 HB2 PRO 8 HB2 PRO 8 -9.506 -2.232 -3.103
67 HB3 PRO 8 HB1 PRO 8 -8.566 -2.165 -1.600
68 HG2 PRO 8 HG2 PRO 8 -7.629 -2.089 -4.414
69 HG3 PRO 8 HG1 PRO 8 -7.039 -1.194 -3.001
70 HD2 PRO 8 HD2 PRO 8 -5.843 -3.454 -4.039
71 HD3 PRO 8 HD1 PRO 8 -5.640 -2.871 -2.377
72 H GLY 9 HN GLY 9 -9.936 -6.210 -2.643
73 HA2 GLY 9 HA2 GLY 9 -10.395 -6.086 -5.537
74 HA3 GLY 9 HA1 GLY 9 -10.602 -7.505 -4.529
75 H ASP 10 HN ASP 10 -12.337 -7.328 -2.883
76 HA ASP 10 HA ASP 10 -14.698 -6.087 -4.088
77 HB2 ASP 10 HB2 ASP 10 -14.926 -8.454 -3.617
78 HB3 ASP 10 HB1 ASP 10 -14.452 -8.200 -1.940
79 H ASN 11 HN ASN 11 -12.633 -5.933 -1.366
80 HA ASN 11 HA ASN 11 -14.426 -4.221 0.163
81 HB2 ASN 11 HB2 ASN 11 -11.607 -5.164 0.748
82 HB3 ASN 11 HB1 ASN 11 -12.601 -4.220 1.846
83 HD21 ASN 11 HD21 ASN 11 -15.058 -5.625 1.206
84 HD22 ASN 11 HD22 ASN 11 -14.929 -7.179 1.948
85 H ALA 12 HN ALA 12 -13.259 -3.530 -2.471
86 HA ALA 12 HA ALA 12 -11.157 -1.635 -2.070
87 HB1 ALA 12 HB1 ALA 12 -12.860 -2.141 -4.492
88 HB2 ALA 12 HB2 ALA 12 -11.359 -2.984 -4.102
89 HB3 ALA 12 HB3 ALA 12 -11.337 -1.254 -4.451
90 H THR 13 HN THR 13 -13.741 -1.111 -0.711
91 HA THR 13 HA THR 13 -15.153 1.010 -1.860
92 HB THR 13 HB THR 13 -15.634 1.651 0.558
93 HG1 THR 13 HG1 THR 13 -14.904 0.152 2.126
94 HG21 THR 13 HG21 THR 13 -17.000 -0.329 0.977
95 HG22 THR 13 HG22 THR 13 -16.093 -1.222 -0.244
96 HG23 THR 13 HG23 THR 13 -17.090 0.156 -0.715
97 HA PRO 14 HA PRO 14 -12.536 4.568 -1.917
98 HB2 PRO 14 HB2 PRO 14 -14.570 5.910 -0.190
99 HB3 PRO 14 HB1 PRO 14 -13.871 6.443 -1.730
100 HG2 PRO 14 HG2 PRO 14 -16.338 5.480 -1.612
101 HG3 PRO 14 HG1 PRO 14 -15.272 5.139 -2.988
102 HD2 PRO 14 HD2 PRO 14 -16.109 3.356 -0.770
103 HD3 PRO 14 HD1 PRO 14 -15.701 2.963 -2.448
104 H GLU 15 HN GLU 15 -13.950 3.616 1.154
105 HA GLU 15 HA GLU 15 -12.261 5.098 2.850
106 HB2 GLU 15 HB2 GLU 15 -13.777 2.540 3.336
107 HB3 GLU 15 HB1 GLU 15 -13.045 3.525 4.591
108 HG2 GLU 15 HG2 GLU 15 -14.513 5.356 4.085
109 HG3 GLU 15 HG1 GLU 15 -15.174 4.487 2.701
110 H LYS 16 HN LYS 16 -12.095 1.705 1.759
111 HA LYS 16 HA LYS 16 -9.596 1.343 3.180
112 HB2 LYS 16 HB2 LYS 16 -11.445 -0.408 2.952
113 HB3 LYS 16 HB1 LYS 16 -10.871 -0.637 1.308
114 HG2 LYS 16 HG2 LYS 16 -8.750 -1.380 2.048
115 HG3 LYS 16 HG1 LYS 16 -9.081 -0.882 3.707
116 HD2 LYS 16 HD2 LYS 16 -10.917 -2.554 3.781
117 HD3 LYS 16 HD1 LYS 16 -10.424 -3.108 2.179
118 HE2 LYS 16 HE2 LYS 16 -8.265 -3.762 3.016
119 HE3 LYS 16 HE1 LYS 16 -8.621 -3.061 4.594
120 HZ1 LYS 16 HZ1 LYS 16 -8.904 -5.436 4.652
121 HZ2 LYS 16 HZ2 LYS 16 -9.999 -5.384 3.366
122 HZ3 LYS 16 HZ3 LYS 16 -10.406 -4.687 4.851
123 H LEU 17 HN LEU 17 -10.709 1.890 -0.067
124 HA LEU 17 HA LEU 17 -8.397 1.200 -1.477
125 HB2 LEU 17 HB2 LEU 17 -10.552 1.700 -2.532
126 HB3 LEU 17 HB1 LEU 17 -10.415 3.373 -2.037
127 HG LEU 17 HG LEU 17 -8.411 3.596 -3.500
128 HD11 LEU 17 HD11 LEU 17 -8.179 1.821 -5.275
129 HD12 LEU 17 HD12 LEU 17 -9.158 0.778 -4.242
130 HD13 LEU 17 HD13 LEU 17 -7.601 1.377 -3.671
131 HD21 LEU 17 HD21 LEU 17 -9.684 3.634 -5.586
132 HD22 LEU 17 HD22 LEU 17 -10.617 4.295 -4.243
133 HD23 LEU 17 HD23 LEU 17 -10.948 2.665 -4.827
134 H ALA 18 HN ALA 18 -9.386 4.293 -0.038
135 HA ALA 18 HA ALA 18 -7.007 5.682 -0.715
136 HB1 ALA 18 HB1 ALA 18 -7.764 7.368 0.870
137 HB2 ALA 18 HB2 ALA 18 -8.968 6.248 1.508
138 HB3 ALA 18 HB3 ALA 18 -9.096 6.830 -0.152
139 H LYS 19 HN LYS 19 -7.954 3.675 2.001
140 HA LYS 19 HA LYS 19 -5.772 4.267 3.698
141 HB2 LYS 19 HB2 LYS 19 -7.823 3.077 4.427
142 HB3 LYS 19 HB1 LYS 19 -7.339 1.688 3.464
143 HG2 LYS 19 HG2 LYS 19 -5.299 1.491 4.848
144 HG3 LYS 19 HG1 LYS 19 -5.899 2.811 5.857
145 HD2 LYS 19 HD2 LYS 19 -7.907 1.480 6.364
146 HD3 LYS 19 HD1 LYS 19 -7.253 0.153 5.402
147 HE2 LYS 19 HE2 LYS 19 -5.294 0.084 6.912
148 HE3 LYS 19 HE1 LYS 19 -6.048 1.332 7.901
149 HZ1 LYS 19 HZ1 LYS 19 -7.898 -0.163 8.315
150 HZ2 LYS 19 HZ2 LYS 19 -6.441 -0.870 8.803
151 HZ3 LYS 19 HZ3 LYS 19 -7.178 -1.360 7.362
152 HN1 0A1 20 HN 0A1 20 -6.294 1.840 1.200
153 HA 0A1 20 HA 0A1 20 -3.815 0.534 1.347
154 HBC1 0A1 20 HB1 0A1 20 -5.803 0.960 -0.886
155 HBC2 0A1 20 HB2 0A1 20 -5.584 -0.474 0.104
156 HD1 0A1 20 HD1 0A1 20 -4.955 0.946 -3.027
157 HD2 0A1 20 HD2 0A1 20 -3.196 -1.614 -0.127
158 HE1 0A1 20 HE1 0A1 20 -3.534 -0.032 -4.770
159 HE2 0A1 20 HE2 0A1 20 -1.764 -2.607 -1.863
160 HMC1 0A1 20 HM1 0A1 20 -2.338 -3.199 -5.939
161 HMC2 0A1 20 HM2 0A1 20 -2.291 -1.483 -6.344
162 HMC3 0A1 20 HM3 0A1 20 -3.587 -2.107 -5.330
163 H GLN 21 HN GLN 21 -4.884 3.303 -0.592
164 HA GLN 21 HA GLN 21 -2.454 3.759 -1.934
165 HB2 GLN 21 HB2 GLN 21 -4.667 5.679 -1.196
166 HB3 GLN 21 HB1 GLN 21 -3.376 6.033 -2.336
167 HG2 GLN 21 HG2 GLN 21 -4.122 4.217 -3.766
168 HG3 GLN 21 HG1 GLN 21 -5.394 3.825 -2.611
169 HE21 GLN 21 HE21 GLN 21 -5.557 4.592 -5.410
170 HE22 GLN 21 HE22 GLN 21 -6.563 5.995 -5.468
171 H ALA 22 HN ALA 22 -3.731 5.022 1.103
172 HA ALA 22 HA ALA 22 -1.629 6.811 1.659
173 HB1 ALA 22 HB1 ALA 22 -3.780 6.880 2.824
174 HB2 ALA 22 HB2 ALA 22 -2.434 6.778 3.959
175 HB3 ALA 22 HB3 ALA 22 -3.404 5.345 3.608
176 H ASP 23 HN ASP 23 -2.094 3.394 2.447
177 HA ASP 23 HA ASP 23 0.270 3.159 4.009
178 HB2 ASP 23 HB2 ASP 23 -1.736 1.561 3.974
179 HB3 ASP 23 HB1 ASP 23 -1.028 0.890 2.506
180 H LEU 24 HN LEU 24 -0.463 2.839 0.597
181 HA LEU 24 HA LEU 24 1.960 1.739 -0.279
182 HB2 LEU 24 HB2 LEU 24 0.036 3.621 -1.621
183 HB3 LEU 24 HB1 LEU 24 1.448 2.977 -2.431
184 HG LEU 24 HG LEU 24 -0.858 1.363 -1.346
185 HD11 LEU 24 HD11 LEU 24 -1.419 2.640 -3.337
186 HD12 LEU 24 HD12 LEU 24 -1.318 0.918 -3.703
187 HD13 LEU 24 HD13 LEU 24 -0.000 1.998 -4.162
188 HD21 LEU 24 HD21 LEU 24 1.198 0.099 -1.165
189 HD22 LEU 24 HD22 LEU 24 1.633 0.512 -2.823
190 HD23 LEU 24 HD23 LEU 24 0.239 -0.522 -2.509
191 H ALA 25 HN ALA 25 1.091 4.983 0.666
192 HA ALA 25 HA ALA 25 3.313 6.323 -0.428
193 HB1 ALA 25 HB1 ALA 25 1.310 7.494 0.355
194 HB2 ALA 25 HB2 ALA 25 2.770 8.127 1.115
195 HB3 ALA 25 HB3 ALA 25 1.706 7.048 2.016
196 H LYS 26 HN LYS 26 2.910 4.344 2.350
197 HA LYS 26 HA LYS 26 5.480 5.094 3.489
198 HB2 LYS 26 HB2 LYS 26 3.566 2.924 4.368
199 HB3 LYS 26 HB1 LYS 26 4.911 3.577 5.286
200 HG2 LYS 26 HG2 LYS 26 2.412 5.059 4.504
201 HG3 LYS 26 HG1 LYS 26 2.800 4.438 6.109
202 HD2 LYS 26 HD2 LYS 26 4.763 5.925 6.184
203 HD3 LYS 26 HD1 LYS 26 4.318 6.567 4.603
204 HE2 LYS 26 HE2 LYS 26 2.631 6.714 7.098
205 HE3 LYS 26 HE1 LYS 26 3.591 8.033 6.436
206 HZ1 LYS 26 HZ1 LYS 26 2.225 7.969 4.438
207 HZ2 LYS 26 HZ2 LYS 26 1.273 8.234 5.811
208 HZ3 LYS 26 HZ3 LYS 26 1.298 6.707 5.084
209 HN1 0A1 27 HN 0A1 27 3.860 2.254 2.135
210 HA 0A1 27 HA 0A1 27 6.015 0.480 2.212
211 HBC1 0A1 27 HB1 0A1 27 3.584 0.615 0.428
212 HBC2 0A1 27 HB2 0A1 27 3.808 -0.366 1.868
213 HD1 0A1 27 HD1 0A1 27 3.520 -0.603 -1.505
214 HD2 0A1 27 HD2 0A1 27 6.130 -1.887 1.594
215 HE1 0A1 27 HE1 0A1 27 4.252 -2.459 -2.909
216 HE2 0A1 27 HE2 0A1 27 6.889 -3.764 0.188
217 HMC1 0A1 27 HM1 0A1 27 5.462 -3.381 -3.993
218 HMC2 0A1 27 HM2 0A1 27 4.289 -4.501 -3.298
219 HMC3 0A1 27 HM3 0A1 27 5.728 -5.127 -4.095
220 H GLN 28 HN GLN 28 4.840 2.383 -0.584
221 HA GLN 28 HA GLN 28 6.890 1.514 -2.310
222 HB2 GLN 28 HB2 GLN 28 4.972 3.824 -2.398
223 HB3 GLN 28 HB1 GLN 28 6.180 3.583 -3.653
224 HG2 GLN 28 HG2 GLN 28 5.260 1.359 -4.099
225 HG3 GLN 28 HG1 GLN 28 4.038 1.625 -2.860
226 HE21 GLN 28 HE21 GLN 28 2.429 1.307 -4.448
227 HE22 GLN 28 HE22 GLN 28 2.028 2.558 -5.572
228 H LYS 29 HN LYS 29 6.731 4.136 -0.009
229 HA LYS 29 HA LYS 29 8.913 5.634 -0.934
230 HB2 LYS 29 HB2 LYS 29 7.316 6.474 0.732
231 HB3 LYS 29 HB1 LYS 29 7.879 5.267 1.883
232 HG2 LYS 29 HG2 LYS 29 10.108 6.274 1.810
233 HG3 LYS 29 HG1 LYS 29 9.487 7.517 0.728
234 HD2 LYS 29 HD2 LYS 29 7.895 8.213 2.465
235 HD3 LYS 29 HD1 LYS 29 8.556 6.985 3.547
236 HE2 LYS 29 HE2 LYS 29 9.521 9.140 4.073
237 HE3 LYS 29 HE1 LYS 29 10.758 8.078 3.403
238 HZ1 LYS 29 HZ1 LYS 29 10.398 9.176 1.239
239 HZ2 LYS 29 HZ2 LYS 29 10.964 10.233 2.427
240 HZ3 LYS 29 HZ3 LYS 29 9.334 10.260 1.982
241 H ASP 30 HN ASP 30 8.725 3.214 1.676
242 HA ASP 30 HA ASP 30 11.529 3.034 2.035
243 HB2 ASP 30 HB2 ASP 30 9.832 2.327 3.729
244 HB3 ASP 30 HB1 ASP 30 9.455 0.941 2.712
245 H LEU 31 HN LEU 31 9.251 1.385 -0.043
246 HA LEU 31 HA LEU 31 10.879 -0.733 -0.876
247 HB2 LEU 31 HB2 LEU 31 8.431 -0.504 -1.299
248 HB3 LEU 31 HB1 LEU 31 8.792 0.729 -2.490
249 HG LEU 31 HG LEU 31 10.093 -0.994 -3.768
250 HD11 LEU 31 HD11 LEU 31 8.894 -2.790 -1.676
251 HD12 LEU 31 HD12 LEU 31 10.592 -2.623 -2.128
252 HD13 LEU 31 HD13 LEU 31 9.454 -3.373 -3.242
253 HD21 LEU 31 HD21 LEU 31 7.845 -0.347 -4.411
254 HD22 LEU 31 HD22 LEU 31 7.166 -1.526 -3.288
255 HD23 LEU 31 HD23 LEU 31 8.095 -2.071 -4.684
256 H ALA 32 HN ALA 32 10.604 2.593 -1.998
257 HA ALA 32 HA ALA 32 12.373 2.379 -4.193
258 HB1 ALA 32 HB1 ALA 32 12.571 4.825 -4.001
259 HB2 ALA 32 HB2 ALA 32 11.727 4.758 -2.454
260 HB3 ALA 32 HB3 ALA 32 10.895 4.285 -3.934
261 H ASP 33 HN ASP 33 12.833 2.958 -0.765
262 HA ASP 33 HA ASP 33 15.638 3.410 -0.864
263 HB2 ASP 33 HB2 ASP 33 14.452 4.158 1.074
264 HB3 ASP 33 HB1 ASP 33 13.767 2.561 1.351
265 HN1 0A1 34 HN 0A1 34 13.613 0.573 -0.444
266 HA 0A1 34 HA 0A1 34 15.771 -1.265 -0.075
267 HBC1 0A1 34 HB1 0A1 34 12.905 -1.758 -0.882
268 HBC2 0A1 34 HB2 0A1 34 13.498 -1.710 0.768
269 HD1 0A1 34 HD1 0A1 34 12.564 -3.840 -1.803
270 HD2 0A1 34 HD2 0A1 34 15.587 -3.390 1.162
271 HE1 0A1 34 HE1 0A1 34 13.025 -6.249 -1.917
272 HE2 0A1 34 HE2 0A1 34 16.055 -5.794 1.058
273 HMC1 0A1 34 HM1 0A1 34 15.117 -7.556 1.535
274 HMC2 0A1 34 HM2 0A1 34 16.574 -7.732 0.557
275 HMC3 0A1 34 HM3 0A1 34 15.457 -9.081 0.711
276 HN1 NH2 35 HN1 NH2 35 17.017 -0.773 -1.728
277 HN2 NH2 35 HN2 NH2 35 15.597 -1.389 -2.490
Start of MODEL 9
1 H1 ACE 0 HA1 ACE 0 13.980 -8.710 3.123
2 H2 ACE 0 HA2 ACE 0 12.570 -9.077 4.114
3 H3 ACE 0 HA3 ACE 0 13.774 -7.944 4.728
4 HA PRO 1 HA PRO 1 11.150 -5.773 1.234
5 HB2 PRO 1 HB2 PRO 1 8.651 -7.301 1.458
6 HB3 PRO 1 HB1 PRO 1 9.538 -6.815 0.005
7 HG2 PRO 1 HG2 PRO 1 9.410 -9.367 0.813
8 HG3 PRO 1 HG1 PRO 1 10.824 -8.692 -0.019
9 HD2 PRO 1 HD2 PRO 1 10.443 -9.271 2.882
10 HD3 PRO 1 HD1 PRO 1 11.886 -9.474 1.867
11 HA PRO 2 HA PRO 2 9.178 -3.534 4.504
12 HB2 PRO 2 HB2 PRO 2 7.545 -2.055 2.596
13 HB3 PRO 2 HB1 PRO 2 8.925 -1.491 3.549
14 HG2 PRO 2 HG2 PRO 2 9.001 -1.783 0.865
15 HG3 PRO 2 HG1 PRO 2 10.423 -1.944 1.912
16 HD2 PRO 2 HD2 PRO 2 8.771 -4.071 0.635
17 HD3 PRO 2 HD1 PRO 2 10.526 -4.001 0.900
18 H THR 3 HN THR 3 6.933 -2.750 5.206
19 HA THR 3 HA THR 3 5.180 -4.982 5.267
20 HB THR 3 HB THR 3 3.633 -3.143 6.348
21 HG1 THR 3 HG1 THR 3 4.578 -1.270 6.696
22 HG21 THR 3 HG21 THR 3 4.663 -4.967 7.588
23 HG22 THR 3 HG22 THR 3 4.816 -3.459 8.488
24 HG23 THR 3 HG23 THR 3 6.201 -4.107 7.611
25 H LYS 4 HN LYS 4 4.189 -5.539 3.420
26 HA LYS 4 HA LYS 4 3.161 -3.490 1.640
27 HB2 LYS 4 HB2 LYS 4 2.684 -5.387 0.128
28 HB3 LYS 4 HB1 LYS 4 4.373 -5.215 0.567
29 HG2 LYS 4 HG2 LYS 4 4.094 -7.014 2.222
30 HG3 LYS 4 HG1 LYS 4 2.425 -7.218 1.673
31 HD2 LYS 4 HD2 LYS 4 3.314 -7.552 -0.622
32 HD3 LYS 4 HD1 LYS 4 4.941 -7.573 0.064
33 HE2 LYS 4 HE2 LYS 4 4.249 -9.466 1.512
34 HE3 LYS 4 HE1 LYS 4 2.695 -9.491 0.681
35 HZ1 LYS 4 HZ1 LYS 4 5.339 -9.904 -0.604
36 HZ2 LYS 4 HZ2 LYS 4 3.840 -9.960 -1.385
37 HZ3 LYS 4 HZ3 LYS 4 4.233 -11.124 -0.225
38 HA PRO 5 HA PRO 5 -0.908 -3.926 3.347
39 HB2 PRO 5 HB2 PRO 5 -2.136 -2.157 1.704
40 HB3 PRO 5 HB1 PRO 5 -1.070 -1.645 3.025
41 HG2 PRO 5 HG2 PRO 5 -0.521 -1.795 0.112
42 HG3 PRO 5 HG1 PRO 5 0.015 -0.600 1.308
43 HD2 PRO 5 HD2 PRO 5 1.575 -2.658 0.365
44 HD3 PRO 5 HD1 PRO 5 1.823 -1.834 1.915
45 H THR 6 HN THR 6 -3.011 -4.649 2.674
46 HA THR 6 HA THR 6 -2.826 -6.733 0.745
47 HB THR 6 HB THR 6 -4.162 -7.019 2.766
48 HG1 THR 6 HG1 THR 6 -4.820 -8.323 1.114
49 HG21 THR 6 HG21 THR 6 -5.977 -4.924 1.570
50 HG22 THR 6 HG22 THR 6 -5.027 -4.766 3.048
51 HG23 THR 6 HG23 THR 6 -6.360 -5.918 2.976
52 H LYS 7 HN LYS 7 -3.731 -6.937 -1.228
53 HA LYS 7 HA LYS 7 -4.163 -4.576 -2.747
54 HB2 LYS 7 HB2 LYS 7 -4.762 -7.444 -3.501
55 HB3 LYS 7 HB1 LYS 7 -4.574 -6.093 -4.609
56 HG2 LYS 7 HG2 LYS 7 -2.409 -7.172 -2.817
57 HG3 LYS 7 HG1 LYS 7 -2.593 -7.540 -4.532
58 HD2 LYS 7 HD2 LYS 7 -2.304 -5.181 -5.072
59 HD3 LYS 7 HD1 LYS 7 -2.149 -4.799 -3.358
60 HE2 LYS 7 HE2 LYS 7 0.033 -4.909 -4.458
61 HE3 LYS 7 HE1 LYS 7 -0.133 -6.146 -3.216
62 HZ1 LYS 7 HZ1 LYS 7 -0.532 -6.621 -6.120
63 HZ2 LYS 7 HZ2 LYS 7 -0.517 -7.790 -4.896
64 HZ3 LYS 7 HZ3 LYS 7 0.899 -6.955 -5.282
65 HA PRO 8 HA PRO 8 -8.504 -4.179 -1.879
66 HB2 PRO 8 HB2 PRO 8 -9.031 -2.153 -3.603
67 HB3 PRO 8 HB1 PRO 8 -8.152 -1.908 -2.081
68 HG2 PRO 8 HG2 PRO 8 -7.100 -2.143 -4.849
69 HG3 PRO 8 HG1 PRO 8 -6.597 -1.060 -3.535
70 HD2 PRO 8 HD2 PRO 8 -5.249 -3.332 -4.204
71 HD3 PRO 8 HD1 PRO 8 -5.253 -2.635 -2.574
72 H GLY 9 HN GLY 9 -9.320 -6.124 -2.672
73 HA2 GLY 9 HA2 GLY 9 -10.027 -6.204 -5.527
74 HA3 GLY 9 HA1 GLY 9 -10.054 -7.575 -4.434
75 H ASP 10 HN ASP 10 -11.644 -7.450 -2.669
76 HA ASP 10 HA ASP 10 -14.191 -6.366 -3.617
77 HB2 ASP 10 HB2 ASP 10 -14.197 -8.694 -2.868
78 HB3 ASP 10 HB1 ASP 10 -13.538 -8.217 -1.306
79 H ASN 11 HN ASN 11 -11.690 -5.772 -1.447
80 HA ASN 11 HA ASN 11 -13.259 -4.045 0.302
81 HB2 ASN 11 HB2 ASN 11 -11.176 -3.901 1.634
82 HB3 ASN 11 HB1 ASN 11 -11.695 -5.564 1.395
83 HD21 ASN 11 HD21 ASN 11 -9.074 -4.537 2.058
84 HD22 ASN 11 HD22 ASN 11 -8.008 -5.079 0.811
85 H ALA 12 HN ALA 12 -12.560 -3.533 -2.563
86 HA ALA 12 HA ALA 12 -10.631 -1.412 -2.549
87 HB1 ALA 12 HB1 ALA 12 -11.151 -1.183 -4.902
88 HB2 ALA 12 HB2 ALA 12 -12.561 -2.222 -4.708
89 HB3 ALA 12 HB3 ALA 12 -10.943 -2.884 -4.488
90 H THR 13 HN THR 13 -13.256 -1.275 -0.993
91 HA THR 13 HA THR 13 -14.886 0.766 -2.012
92 HB THR 13 HB THR 13 -15.433 1.164 0.444
93 HG1 THR 13 HG1 THR 13 -14.531 -0.305 1.914
94 HG21 THR 13 HG21 THR 13 -16.745 -0.354 -0.937
95 HG22 THR 13 HG22 THR 13 -16.576 -0.991 0.697
96 HG23 THR 13 HG23 THR 13 -15.603 -1.657 -0.614
97 HA PRO 14 HA PRO 14 -12.520 4.487 -1.790
98 HB2 PRO 14 HB2 PRO 14 -14.823 5.656 -0.301
99 HB3 PRO 14 HB1 PRO 14 -14.014 6.237 -1.766
100 HG2 PRO 14 HG2 PRO 14 -16.394 5.090 -1.899
101 HG3 PRO 14 HG1 PRO 14 -15.161 4.809 -3.145
102 HD2 PRO 14 HD2 PRO 14 -16.075 3.009 -0.958
103 HD3 PRO 14 HD1 PRO 14 -15.525 2.613 -2.598
104 H GLU 15 HN GLU 15 -14.096 3.328 1.144
105 HA GLU 15 HA GLU 15 -12.632 4.872 2.996
106 HB2 GLU 15 HB2 GLU 15 -13.864 2.141 3.322
107 HB3 GLU 15 HB1 GLU 15 -13.310 3.162 4.632
108 HG2 GLU 15 HG2 GLU 15 -14.979 4.845 4.013
109 HG3 GLU 15 HG1 GLU 15 -15.546 3.786 2.725
110 H LYS 16 HN LYS 16 -12.169 1.553 1.808
111 HA LYS 16 HA LYS 16 -9.729 1.244 3.316
112 HB2 LYS 16 HB2 LYS 16 -11.442 -0.575 2.845
113 HB3 LYS 16 HB1 LYS 16 -10.821 -0.608 1.204
114 HG2 LYS 16 HG2 LYS 16 -9.730 -2.356 2.312
115 HG3 LYS 16 HG1 LYS 16 -8.542 -1.052 2.235
116 HD2 LYS 16 HD2 LYS 16 -9.047 -0.426 4.528
117 HD3 LYS 16 HD1 LYS 16 -10.297 -1.668 4.611
118 HE2 LYS 16 HE2 LYS 16 -8.482 -3.348 4.102
119 HE3 LYS 16 HE1 LYS 16 -7.323 -2.046 4.359
120 HZ1 LYS 16 HZ1 LYS 16 -8.197 -1.776 6.605
121 HZ2 LYS 16 HZ2 LYS 16 -7.618 -3.342 6.364
122 HZ3 LYS 16 HZ3 LYS 16 -9.283 -3.047 6.353
123 H LEU 17 HN LEU 17 -10.670 1.899 0.014
124 HA LEU 17 HA LEU 17 -8.243 1.357 -1.262
125 HB2 LEU 17 HB2 LEU 17 -10.370 1.698 -2.428
126 HB3 LEU 17 HB1 LEU 17 -10.362 3.385 -1.956
127 HG LEU 17 HG LEU 17 -8.291 3.702 -3.309
128 HD11 LEU 17 HD11 LEU 17 -8.845 0.840 -4.047
129 HD12 LEU 17 HD12 LEU 17 -7.351 1.534 -3.414
130 HD13 LEU 17 HD13 LEU 17 -7.880 1.920 -5.048
131 HD21 LEU 17 HD21 LEU 17 -10.483 4.279 -4.182
132 HD22 LEU 17 HD22 LEU 17 -10.700 2.628 -4.761
133 HD23 LEU 17 HD23 LEU 17 -9.446 3.651 -5.462
134 H ALA 18 HN ALA 18 -9.498 4.414 0.066
135 HA ALA 18 HA ALA 18 -7.201 5.951 -0.541
136 HB1 ALA 18 HB1 ALA 18 -9.370 6.962 0.003
137 HB2 ALA 18 HB2 ALA 18 -8.091 7.576 1.049
138 HB3 ALA 18 HB3 ALA 18 -9.227 6.374 1.658
139 H LYS 19 HN LYS 19 -8.059 3.855 2.112
140 HA LYS 19 HA LYS 19 -5.917 4.552 3.845
141 HB2 LYS 19 HB2 LYS 19 -8.036 3.302 4.458
142 HB3 LYS 19 HB1 LYS 19 -7.340 1.891 3.676
143 HG2 LYS 19 HG2 LYS 19 -5.473 1.946 5.251
144 HG3 LYS 19 HG1 LYS 19 -6.188 3.351 6.040
145 HD2 LYS 19 HD2 LYS 19 -8.235 1.940 6.444
146 HD3 LYS 19 HD1 LYS 19 -7.294 0.555 5.888
147 HE2 LYS 19 HE2 LYS 19 -6.630 2.341 8.224
148 HE3 LYS 19 HE1 LYS 19 -7.279 0.707 8.319
149 HZ1 LYS 19 HZ1 LYS 19 -4.648 1.440 7.152
150 HZ2 LYS 19 HZ2 LYS 19 -5.266 -0.128 7.305
151 HZ3 LYS 19 HZ3 LYS 19 -4.887 0.771 8.686
152 HN1 0A1 20 HN 0A1 20 -6.392 2.140 1.335
153 HA 0A1 20 HA 0A1 20 -3.920 0.819 1.517
154 HBC1 0A1 20 HB1 0A1 20 -5.749 1.257 -0.858
155 HBC2 0A1 20 HB2 0A1 20 -5.814 -0.091 0.269
156 HD1 0A1 20 HD1 0A1 20 -4.749 0.860 -2.900
157 HD2 0A1 20 HD2 0A1 20 -3.493 -1.411 0.462
158 HE1 0A1 20 HE1 0A1 20 -3.247 -0.423 -4.343
159 HE2 0A1 20 HE2 0A1 20 -1.978 -2.709 -0.969
160 HMC1 0A1 20 HM1 0A1 20 -1.711 -1.070 -5.119
161 HMC2 0A1 20 HM2 0A1 20 -2.846 -2.418 -5.217
162 HMC3 0A1 20 HM3 0A1 20 -1.134 -2.695 -5.512
163 H GLN 21 HN GLN 21 -4.973 3.602 -0.403
164 HA GLN 21 HA GLN 21 -2.555 4.047 -1.764
165 HB2 GLN 21 HB2 GLN 21 -4.726 5.983 -0.952
166 HB3 GLN 21 HB1 GLN 21 -3.426 6.367 -2.068
167 HG2 GLN 21 HG2 GLN 21 -5.566 4.292 -2.442
168 HG3 GLN 21 HG1 GLN 21 -5.431 5.835 -3.284
169 HE21 GLN 21 HE21 GLN 21 -5.504 3.119 -4.350
170 HE22 GLN 21 HE22 GLN 21 -4.054 2.928 -5.272
171 H ALA 22 HN ALA 22 -3.794 5.343 1.282
172 HA ALA 22 HA ALA 22 -1.592 7.013 1.851
173 HB1 ALA 22 HB1 ALA 22 -3.751 7.248 2.971
174 HB2 ALA 22 HB2 ALA 22 -2.446 7.052 4.141
175 HB3 ALA 22 HB3 ALA 22 -3.510 5.695 3.770
176 H ASP 23 HN ASP 23 -2.104 3.608 2.196
177 HA ASP 23 HA ASP 23 0.123 3.187 3.980
178 HB2 ASP 23 HB2 ASP 23 -2.028 1.716 3.611
179 HB3 ASP 23 HB1 ASP 23 -1.080 1.011 2.306
180 H LEU 24 HN LEU 24 -0.563 2.944 0.540
181 HA LEU 24 HA LEU 24 1.872 1.844 -0.307
182 HB2 LEU 24 HB2 LEU 24 -0.028 3.714 -1.704
183 HB3 LEU 24 HB1 LEU 24 1.354 2.976 -2.489
184 HG LEU 24 HG LEU 24 -1.026 1.523 -1.336
185 HD11 LEU 24 HD11 LEU 24 -0.093 1.934 -4.171
186 HD12 LEU 24 HD12 LEU 24 -1.497 2.689 -3.416
187 HD13 LEU 24 HD13 LEU 24 -1.463 0.944 -3.670
188 HD21 LEU 24 HD21 LEU 24 1.440 0.461 -2.716
189 HD22 LEU 24 HD22 LEU 24 0.001 -0.483 -2.331
190 HD23 LEU 24 HD23 LEU 24 0.982 0.197 -1.033
191 H ALA 25 HN ALA 25 0.953 5.104 0.539
192 HA ALA 25 HA ALA 25 3.140 6.484 -0.514
193 HB1 ALA 25 HB1 ALA 25 1.153 7.603 0.362
194 HB2 ALA 25 HB2 ALA 25 2.618 8.221 1.124
195 HB3 ALA 25 HB3 ALA 25 1.582 7.091 1.994
196 H LYS 26 HN LYS 26 2.792 4.549 2.329
197 HA LYS 26 HA LYS 26 5.410 5.282 3.356
198 HB2 LYS 26 HB2 LYS 26 3.473 3.205 4.393
199 HB3 LYS 26 HB1 LYS 26 4.849 3.885 5.244
200 HG2 LYS 26 HG2 LYS 26 3.752 6.083 5.238
201 HG3 LYS 26 HG1 LYS 26 2.356 5.363 4.432
202 HD2 LYS 26 HD2 LYS 26 2.111 3.818 6.359
203 HD3 LYS 26 HD1 LYS 26 3.424 4.674 7.168
204 HE2 LYS 26 HE2 LYS 26 1.354 5.522 8.011
205 HE3 LYS 26 HE1 LYS 26 2.078 6.763 6.991
206 HZ1 LYS 26 HZ1 LYS 26 -0.295 6.528 6.588
207 HZ2 LYS 26 HZ2 LYS 26 -0.087 4.905 6.168
208 HZ3 LYS 26 HZ3 LYS 26 0.590 6.121 5.203
209 HN1 0A1 27 HN 0A1 27 3.700 2.463 2.072
210 HA 0A1 27 HA 0A1 27 5.831 0.640 2.267
211 HBC1 0A1 27 HB1 0A1 27 3.404 0.649 0.471
212 HBC2 0A1 27 HB2 0A1 27 3.582 -0.176 2.016
213 HD1 0A1 27 HD1 0A1 27 3.580 -0.655 -1.419
214 HD2 0A1 27 HD2 0A1 27 5.711 -1.828 2.067
215 HE1 0A1 27 HE1 0A1 27 4.381 -2.650 -2.591
216 HE2 0A1 27 HE2 0A1 27 6.521 -3.843 0.905
217 HMC1 0A1 27 HM1 0A1 27 4.904 -6.029 -2.493
218 HMC2 0A1 27 HM2 0A1 27 5.240 -4.614 -3.493
219 HMC3 0A1 27 HM3 0A1 27 4.005 -4.529 -2.243
220 H GLN 28 HN GLN 28 4.625 2.397 -0.612
221 HA GLN 28 HA GLN 28 6.460 1.216 -2.382
222 HB2 GLN 28 HB2 GLN 28 4.922 3.801 -2.589
223 HB3 GLN 28 HB1 GLN 28 5.863 3.117 -3.908
224 HG2 GLN 28 HG2 GLN 28 4.453 1.172 -3.972
225 HG3 GLN 28 HG1 GLN 28 3.575 1.718 -2.543
226 HE21 GLN 28 HE21 GLN 28 2.609 1.116 -5.240
227 HE22 GLN 28 HE22 GLN 28 1.814 2.550 -5.787
228 H LYS 29 HN LYS 29 6.723 4.029 -0.332
229 HA LYS 29 HA LYS 29 8.965 5.217 -1.498
230 HB2 LYS 29 HB2 LYS 29 7.451 6.160 0.303
231 HB3 LYS 29 HB1 LYS 29 8.317 5.146 1.449
232 HG2 LYS 29 HG2 LYS 29 10.397 6.283 0.870
233 HG3 LYS 29 HG1 LYS 29 9.510 7.307 -0.258
234 HD2 LYS 29 HD2 LYS 29 8.123 8.106 1.637
235 HD3 LYS 29 HD1 LYS 29 9.139 7.167 2.731
236 HE2 LYS 29 HE2 LYS 29 9.839 9.495 2.703
237 HE3 LYS 29 HE1 LYS 29 11.092 8.464 2.019
238 HZ1 LYS 29 HZ1 LYS 29 10.403 9.105 -0.184
239 HZ2 LYS 29 HZ2 LYS 29 10.735 10.490 0.723
240 HZ3 LYS 29 HZ3 LYS 29 9.134 10.037 0.437
241 H ASP 30 HN ASP 30 8.737 2.945 1.229
242 HA ASP 30 HA ASP 30 11.543 2.497 1.405
243 HB2 ASP 30 HB2 ASP 30 9.757 2.110 3.214
244 HB3 ASP 30 HB1 ASP 30 9.425 0.592 2.389
245 H LEU 31 HN LEU 31 8.905 0.986 -0.302
246 HA LEU 31 HA LEU 31 10.173 -1.400 -1.044
247 HB2 LEU 31 HB2 LEU 31 7.716 -0.878 -1.111
248 HB3 LEU 31 HB1 LEU 31 8.010 0.107 -2.517
249 HG LEU 31 HG LEU 31 7.027 -2.244 -2.821
250 HD11 LEU 31 HD11 LEU 31 9.398 -1.341 -4.424
251 HD12 LEU 31 HD12 LEU 31 7.716 -0.864 -4.654
252 HD13 LEU 31 HD13 LEU 31 8.204 -2.533 -4.942
253 HD21 LEU 31 HD21 LEU 31 9.923 -3.039 -2.617
254 HD22 LEU 31 HD22 LEU 31 8.547 -4.070 -3.000
255 HD23 LEU 31 HD23 LEU 31 8.703 -3.380 -1.386
256 H ALA 32 HN ALA 32 10.041 1.783 -2.567
257 HA ALA 32 HA ALA 32 11.453 1.107 -4.919
258 HB1 ALA 32 HB1 ALA 32 11.338 3.766 -3.499
259 HB2 ALA 32 HB2 ALA 32 10.156 3.179 -4.669
260 HB3 ALA 32 HB3 ALA 32 11.816 3.496 -5.175
261 H ASP 33 HN ASP 33 12.451 1.858 -1.671
262 HA ASP 33 HA ASP 33 15.245 2.127 -2.245
263 HB2 ASP 33 HB2 ASP 33 14.309 3.118 -0.223
264 HB3 ASP 33 HB1 ASP 33 13.776 1.539 0.338
265 HN1 0A1 34 HN 0A1 34 13.069 -0.436 -1.306
266 HA 0A1 34 HA 0A1 34 15.062 -2.466 -1.044
267 HBC1 0A1 34 HB1 0A1 34 12.073 -2.638 -1.414
268 HBC2 0A1 34 HB2 0A1 34 12.923 -2.627 0.121
269 HD1 0A1 34 HD1 0A1 34 14.777 -4.564 0.314
270 HD2 0A1 34 HD2 0A1 34 11.363 -4.660 -2.218
271 HE1 0A1 34 HE1 0A1 34 14.904 -7.008 0.250
272 HE2 0A1 34 HE2 0A1 34 11.477 -7.109 -2.298
273 HMC1 0A1 34 HM1 0A1 34 14.735 -10.032 -1.233
274 HMC2 0A1 34 HM2 0A1 34 14.554 -9.282 0.356
275 HMC3 0A1 34 HM3 0A1 34 15.286 -8.378 -0.964
276 HN1 NH2 35 HN1 NH2 35 15.792 -2.221 -2.677
277 HN2 NH2 35 HN2 NH2 35 16.151 -2.687 -4.302
Start of MODEL 10
1 H1 ACE 0 HA1 ACE 0 14.534 -7.344 2.886
2 H2 ACE 0 HA2 ACE 0 13.142 -8.143 3.611
3 H3 ACE 0 HA3 ACE 0 13.937 -6.845 4.497
4 HA PRO 1 HA PRO 1 11.197 -5.025 0.861
5 HB2 PRO 1 HB2 PRO 1 9.019 -6.998 1.083
6 HB3 PRO 1 HB1 PRO 1 9.741 -6.288 -0.369
7 HG2 PRO 1 HG2 PRO 1 10.155 -8.839 0.310
8 HG3 PRO 1 HG1 PRO 1 11.391 -7.854 -0.496
9 HD2 PRO 1 HD2 PRO 1 11.196 -8.663 2.364
10 HD3 PRO 1 HD1 PRO 1 12.629 -8.479 1.333
11 HA PRO 2 HA PRO 2 8.886 -3.281 4.212
12 HB2 PRO 2 HB2 PRO 2 7.214 -1.801 2.353
13 HB3 PRO 2 HB1 PRO 2 8.522 -1.200 3.384
14 HG2 PRO 2 HG2 PRO 2 8.673 -1.300 0.679
15 HG3 PRO 2 HG1 PRO 2 10.080 -1.376 1.756
16 HD2 PRO 2 HD2 PRO 2 8.688 -3.582 0.310
17 HD3 PRO 2 HD1 PRO 2 10.419 -3.348 0.627
18 H THR 3 HN THR 3 6.562 -2.883 4.887
19 HA THR 3 HA THR 3 5.097 -5.285 4.551
20 HB THR 3 HB THR 3 3.321 -3.952 5.859
21 HG1 THR 3 HG1 THR 3 4.174 -1.866 5.345
22 HG21 THR 3 HG21 THR 3 4.585 -4.193 7.953
23 HG22 THR 3 HG22 THR 3 6.072 -4.382 7.024
24 HG23 THR 3 HG23 THR 3 4.794 -5.592 6.900
25 H LYS 4 HN LYS 4 4.615 -5.436 2.340
26 HA LYS 4 HA LYS 4 3.185 -3.599 0.847
27 HB2 LYS 4 HB2 LYS 4 2.463 -5.486 -0.548
28 HB3 LYS 4 HB1 LYS 4 4.177 -5.539 -0.202
29 HG2 LYS 4 HG2 LYS 4 2.250 -7.138 1.437
30 HG3 LYS 4 HG1 LYS 4 2.785 -7.714 -0.140
31 HD2 LYS 4 HD2 LYS 4 5.169 -7.321 0.747
32 HD3 LYS 4 HD1 LYS 4 4.409 -7.237 2.340
33 HE2 LYS 4 HE2 LYS 4 3.496 -9.451 2.071
34 HE3 LYS 4 HE1 LYS 4 4.130 -9.546 0.430
35 HZ1 LYS 4 HZ1 LYS 4 6.365 -9.434 1.311
36 HZ2 LYS 4 HZ2 LYS 4 5.528 -10.728 2.008
37 HZ3 LYS 4 HZ3 LYS 4 5.773 -9.307 2.892
38 HA PRO 5 HA PRO 5 -0.650 -3.531 3.089
39 HB2 PRO 5 HB2 PRO 5 -1.767 -2.117 0.783
40 HB3 PRO 5 HB1 PRO 5 -1.462 -1.512 2.419
41 HG2 PRO 5 HG2 PRO 5 -0.051 -0.692 0.280
42 HG3 PRO 5 HG1 PRO 5 0.627 -0.779 1.917
43 HD2 PRO 5 HD2 PRO 5 0.983 -2.657 -0.374
44 HD3 PRO 5 HD1 PRO 5 2.159 -2.108 0.836
45 H THR 6 HN THR 6 -2.769 -4.394 2.916
46 HA THR 6 HA THR 6 -3.053 -6.638 1.235
47 HB THR 6 HB THR 6 -4.228 -6.597 3.342
48 HG1 THR 6 HG1 THR 6 -6.536 -6.728 2.272
49 HG21 THR 6 HG21 THR 6 -6.161 -5.103 3.714
50 HG22 THR 6 HG22 THR 6 -5.761 -4.257 2.220
51 HG23 THR 6 HG23 THR 6 -4.638 -4.224 3.578
52 H LYS 7 HN LYS 7 -4.169 -6.939 -0.633
53 HA LYS 7 HA LYS 7 -4.380 -4.578 -2.260
54 HB2 LYS 7 HB2 LYS 7 -4.401 -7.509 -2.777
55 HB3 LYS 7 HB1 LYS 7 -5.108 -6.446 -3.986
56 HG2 LYS 7 HG2 LYS 7 -2.770 -6.930 -4.472
57 HG3 LYS 7 HG1 LYS 7 -3.026 -5.216 -4.160
58 HD2 LYS 7 HD2 LYS 7 -1.105 -5.657 -2.960
59 HD3 LYS 7 HD1 LYS 7 -2.355 -5.812 -1.733
60 HE2 LYS 7 HE2 LYS 7 -0.746 -7.631 -1.566
61 HE3 LYS 7 HE1 LYS 7 -2.342 -8.235 -2.008
62 HZ1 LYS 7 HZ1 LYS 7 -1.640 -8.446 -4.274
63 HZ2 LYS 7 HZ2 LYS 7 -0.518 -9.244 -3.295
64 HZ3 LYS 7 HZ3 LYS 7 -0.148 -7.728 -3.941
65 HA PRO 8 HA PRO 8 -8.745 -4.088 -1.644
66 HB2 PRO 8 HB2 PRO 8 -9.153 -2.212 -3.562
67 HB3 PRO 8 HB1 PRO 8 -8.378 -1.844 -2.007
68 HG2 PRO 8 HG2 PRO 8 -7.128 -2.330 -4.666
69 HG3 PRO 8 HG1 PRO 8 -6.727 -1.114 -3.435
70 HD2 PRO 8 HD2 PRO 8 -5.298 -3.393 -3.744
71 HD3 PRO 8 HD1 PRO 8 -5.509 -2.593 -2.173
72 H GLY 9 HN GLY 9 -9.265 -6.219 -2.394
73 HA2 GLY 9 HA2 GLY 9 -10.041 -6.391 -5.218
74 HA3 GLY 9 HA1 GLY 9 -9.896 -7.747 -4.117
75 H ASP 10 HN ASP 10 -11.429 -7.718 -2.284
76 HA ASP 10 HA ASP 10 -14.112 -7.148 -3.276
77 HB2 ASP 10 HB2 ASP 10 -13.728 -9.392 -2.437
78 HB3 ASP 10 HB1 ASP 10 -13.132 -8.756 -0.909
79 H ASN 11 HN ASN 11 -11.846 -6.094 -0.957
80 HA ASN 11 HA ASN 11 -13.814 -4.470 0.475
81 HB2 ASN 11 HB2 ASN 11 -10.914 -5.102 1.044
82 HB3 ASN 11 HB1 ASN 11 -11.858 -3.956 1.986
83 HD21 ASN 11 HD21 ASN 11 -13.494 -4.705 3.329
84 HD22 ASN 11 HD22 ASN 11 -13.611 -6.372 3.786
85 H ALA 12 HN ALA 12 -12.865 -3.976 -2.298
86 HA ALA 12 HA ALA 12 -10.980 -1.827 -2.273
87 HB1 ALA 12 HB1 ALA 12 -12.826 -2.730 -4.465
88 HB2 ALA 12 HB2 ALA 12 -11.215 -3.375 -4.152
89 HB3 ALA 12 HB3 ALA 12 -11.413 -1.693 -4.647
90 H THR 13 HN THR 13 -13.392 -1.366 -0.681
91 HA THR 13 HA THR 13 -15.043 0.570 -1.919
92 HB THR 13 HB THR 13 -15.601 1.269 0.409
93 HG1 THR 13 HG1 THR 13 -14.077 -0.855 1.433
94 HG21 THR 13 HG21 THR 13 -16.616 -0.851 1.095
95 HG22 THR 13 HG22 THR 13 -15.595 -1.713 -0.055
96 HG23 THR 13 HG23 THR 13 -16.811 -0.575 -0.636
97 HA PRO 14 HA PRO 14 -12.461 4.154 -2.204
98 HB2 PRO 14 HB2 PRO 14 -14.711 5.625 -0.914
99 HB3 PRO 14 HB1 PRO 14 -13.866 5.964 -2.436
100 HG2 PRO 14 HG2 PRO 14 -16.300 4.929 -2.446
101 HG3 PRO 14 HG1 PRO 14 -15.076 4.417 -3.624
102 HD2 PRO 14 HD2 PRO 14 -16.090 2.987 -1.218
103 HD3 PRO 14 HD1 PRO 14 -15.566 2.341 -2.786
104 H GLU 15 HN GLU 15 -14.137 3.458 0.807
105 HA GLU 15 HA GLU 15 -12.691 5.214 2.471
106 HB2 GLU 15 HB2 GLU 15 -14.136 2.644 3.072
107 HB3 GLU 15 HB1 GLU 15 -13.476 3.703 4.303
108 HG2 GLU 15 HG2 GLU 15 -14.931 5.517 3.454
109 HG3 GLU 15 HG1 GLU 15 -15.652 4.358 2.335
110 H LYS 16 HN LYS 16 -12.274 1.745 1.791
111 HA LYS 16 HA LYS 16 -9.876 1.607 3.382
112 HB2 LYS 16 HB2 LYS 16 -11.509 -0.282 3.101
113 HB3 LYS 16 HB1 LYS 16 -10.951 -0.444 1.444
114 HG2 LYS 16 HG2 LYS 16 -8.704 -0.948 2.228
115 HG3 LYS 16 HG1 LYS 16 -9.235 -0.749 3.899
116 HD2 LYS 16 HD2 LYS 16 -10.859 -2.588 3.550
117 HD3 LYS 16 HD1 LYS 16 -10.198 -2.821 1.933
118 HE2 LYS 16 HE2 LYS 16 -9.271 -4.421 3.541
119 HE3 LYS 16 HE1 LYS 16 -8.029 -3.369 2.868
120 HZ1 LYS 16 HZ1 LYS 16 -7.854 -3.717 5.295
121 HZ2 LYS 16 HZ2 LYS 16 -9.331 -2.920 5.495
122 HZ3 LYS 16 HZ3 LYS 16 -8.001 -2.092 4.861
123 H LEU 17 HN LEU 17 -10.720 1.878 0.004
124 HA LEU 17 HA LEU 17 -8.251 1.273 -1.140
125 HB2 LEU 17 HB2 LEU 17 -10.343 1.466 -2.391
126 HB3 LEU 17 HB1 LEU 17 -10.380 3.189 -2.081
127 HG LEU 17 HG LEU 17 -8.291 3.429 -3.412
128 HD11 LEU 17 HD11 LEU 17 -7.292 1.285 -3.269
129 HD12 LEU 17 HD12 LEU 17 -7.774 1.498 -4.950
130 HD13 LEU 17 HD13 LEU 17 -8.746 0.492 -3.874
131 HD21 LEU 17 HD21 LEU 17 -10.624 2.131 -4.802
132 HD22 LEU 17 HD22 LEU 17 -9.380 3.113 -5.577
133 HD23 LEU 17 HD23 LEU 17 -10.470 3.840 -4.396
134 H ALA 18 HN ALA 18 -9.518 4.335 0.107
135 HA ALA 18 HA ALA 18 -7.295 5.917 -0.656
136 HB1 ALA 18 HB1 ALA 18 -9.456 6.875 -0.008
137 HB2 ALA 18 HB2 ALA 18 -8.130 7.547 0.941
138 HB3 ALA 18 HB3 ALA 18 -9.196 6.333 1.650
139 H LYS 19 HN LYS 19 -7.987 3.932 2.164
140 HA LYS 19 HA LYS 19 -5.728 4.714 3.688
141 HB2 LYS 19 HB2 LYS 19 -7.697 3.543 4.642
142 HB3 LYS 19 HB1 LYS 19 -7.243 2.095 3.754
143 HG2 LYS 19 HG2 LYS 19 -5.113 2.042 5.003
144 HG3 LYS 19 HG1 LYS 19 -5.661 3.430 5.942
145 HD2 LYS 19 HD2 LYS 19 -7.034 0.747 5.804
146 HD3 LYS 19 HD1 LYS 19 -6.022 1.314 7.131
147 HE2 LYS 19 HE2 LYS 19 -7.597 3.181 7.489
148 HE3 LYS 19 HE1 LYS 19 -8.624 2.533 6.211
149 HZ1 LYS 19 HZ1 LYS 19 -8.896 0.510 7.517
150 HZ2 LYS 19 HZ2 LYS 19 -9.416 1.865 8.383
151 HZ3 LYS 19 HZ3 LYS 19 -7.929 1.150 8.748
152 HN1 0A1 20 HN 0A1 20 -6.325 2.190 1.310
153 HA 0A1 20 HA 0A1 20 -3.834 0.906 1.383
154 HBC1 0A1 20 HB1 0A1 20 -5.780 1.327 -0.899
155 HBC2 0A1 20 HB2 0A1 20 -5.698 -0.061 0.176
156 HD1 0A1 20 HD1 0A1 20 -4.562 1.351 -2.906
157 HD2 0A1 20 HD2 0A1 20 -3.614 -1.523 0.082
158 HE1 0A1 20 HE1 0A1 20 -3.056 0.212 -4.486
159 HE2 0A1 20 HE2 0A1 20 -2.111 -2.670 -1.480
160 HMC1 0A1 20 HM1 0A1 20 0.348 -2.521 -3.834
161 HMC2 0A1 20 HM2 0A1 20 -0.829 -3.642 -3.145
162 HMC3 0A1 20 HM3 0A1 20 -0.451 -2.145 -2.303
163 H GLN 21 HN GLN 21 -4.985 3.603 -0.596
164 HA GLN 21 HA GLN 21 -2.613 4.091 -2.009
165 HB2 GLN 21 HB2 GLN 21 -4.847 5.956 -1.203
166 HB3 GLN 21 HB1 GLN 21 -3.593 6.364 -2.364
167 HG2 GLN 21 HG2 GLN 21 -4.324 4.625 -3.844
168 HG3 GLN 21 HG1 GLN 21 -5.473 4.044 -2.641
169 HE21 GLN 21 HE21 GLN 21 -7.368 5.113 -2.325
170 HE22 GLN 21 HE22 GLN 21 -7.952 6.352 -3.384
171 H ALA 22 HN ALA 22 -3.784 5.286 1.078
172 HA ALA 22 HA ALA 22 -1.637 7.107 1.503
173 HB1 ALA 22 HB1 ALA 22 -2.477 7.266 3.790
174 HB2 ALA 22 HB2 ALA 22 -3.527 5.878 3.507
175 HB3 ALA 22 HB3 ALA 22 -3.790 7.378 2.619
176 H ASP 23 HN ASP 23 -2.128 3.708 2.199
177 HA ASP 23 HA ASP 23 0.114 3.533 3.993
178 HB2 ASP 23 HB2 ASP 23 -1.954 1.994 3.964
179 HB3 ASP 23 HB1 ASP 23 -1.166 1.180 2.615
180 H LEU 24 HN LEU 24 -0.437 3.269 0.593
181 HA LEU 24 HA LEU 24 1.944 2.005 -0.177
182 HB2 LEU 24 HB2 LEU 24 0.291 4.112 -1.558
183 HB3 LEU 24 HB1 LEU 24 1.667 3.324 -2.307
184 HG LEU 24 HG LEU 24 -0.857 1.949 -1.380
185 HD11 LEU 24 HD11 LEU 24 -1.175 3.335 -3.362
186 HD12 LEU 24 HD12 LEU 24 -1.273 1.619 -3.755
187 HD13 LEU 24 HD13 LEU 24 0.185 2.532 -4.145
188 HD21 LEU 24 HD21 LEU 24 0.075 -0.017 -2.514
189 HD22 LEU 24 HD22 LEU 24 1.078 0.494 -1.157
190 HD23 LEU 24 HD23 LEU 24 1.571 0.870 -2.808
191 H ALA 25 HN ALA 25 1.288 5.197 1.013
192 HA ALA 25 HA ALA 25 3.684 6.452 0.232
193 HB1 ALA 25 HB1 ALA 25 3.207 8.073 1.994
194 HB2 ALA 25 HB2 ALA 25 1.970 7.000 2.649
195 HB3 ALA 25 HB3 ALA 25 1.763 7.713 1.050
196 H LYS 26 HN LYS 26 2.993 4.079 2.605
197 HA LYS 26 HA LYS 26 5.552 4.425 3.948
198 HB2 LYS 26 HB2 LYS 26 3.566 2.169 4.244
199 HB3 LYS 26 HB1 LYS 26 4.889 2.557 5.323
200 HG2 LYS 26 HG2 LYS 26 3.744 4.683 5.884
201 HG3 LYS 26 HG1 LYS 26 2.381 4.156 4.889
202 HD2 LYS 26 HD2 LYS 26 2.252 2.097 6.308
203 HD3 LYS 26 HD1 LYS 26 3.466 2.817 7.365
204 HE2 LYS 26 HE2 LYS 26 1.337 3.241 8.337
205 HE3 LYS 26 HE1 LYS 26 1.917 4.762 7.662
206 HZ1 LYS 26 HZ1 LYS 26 -0.447 4.302 7.192
207 HZ2 LYS 26 HZ2 LYS 26 0.015 2.945 6.281
208 HZ3 LYS 26 HZ3 LYS 26 0.481 4.499 5.793
209 HN1 0A1 27 HN 0A1 27 3.847 1.963 2.066
210 HA 0A1 27 HA 0A1 27 5.959 0.139 1.902
211 HBC1 0A1 27 HB1 0A1 27 3.550 0.508 0.120
212 HBC2 0A1 27 HB2 0A1 27 3.689 -0.569 1.504
213 HD1 0A1 27 HD1 0A1 27 3.901 -0.354 -2.003
214 HD2 0A1 27 HD2 0A1 27 5.616 -2.363 1.328
215 HE1 0A1 27 HE1 0A1 27 4.694 -2.123 -3.493
216 HE2 0A1 27 HE2 0A1 27 6.411 -4.156 -0.152
217 HMC1 0A1 27 HM1 0A1 27 5.257 -5.303 -4.348
218 HMC2 0A1 27 HM2 0A1 27 5.832 -3.673 -4.707
219 HMC3 0A1 27 HM3 0A1 27 4.335 -3.896 -3.808
220 H GLN 28 HN GLN 28 4.786 2.371 -0.643
221 HA GLN 28 HA GLN 28 6.721 1.551 -2.528
222 HB2 GLN 28 HB2 GLN 28 5.168 4.142 -2.398
223 HB3 GLN 28 HB1 GLN 28 6.044 3.549 -3.802
224 HG2 GLN 28 HG2 GLN 28 4.559 1.632 -3.943
225 HG3 GLN 28 HG1 GLN 28 3.700 2.178 -2.503
226 HE21 GLN 28 HE21 GLN 28 2.690 1.715 -5.181
227 HE22 GLN 28 HE22 GLN 28 1.999 3.212 -5.704
228 H LYS 29 HN LYS 29 6.685 4.125 -0.135
229 HA LYS 29 HA LYS 29 8.959 5.507 -1.006
230 HB2 LYS 29 HB2 LYS 29 7.230 6.256 0.689
231 HB3 LYS 29 HB1 LYS 29 8.038 5.214 1.854
232 HG2 LYS 29 HG2 LYS 29 10.106 6.476 1.519
233 HG3 LYS 29 HG1 LYS 29 9.257 7.540 0.400
234 HD2 LYS 29 HD2 LYS 29 8.558 7.143 3.309
235 HD3 LYS 29 HD1 LYS 29 9.446 8.517 2.652
236 HE2 LYS 29 HE2 LYS 29 6.609 7.738 1.982
237 HE3 LYS 29 HE1 LYS 29 7.105 9.086 3.001
238 HZ1 LYS 29 HZ1 LYS 29 7.666 8.786 0.100
239 HZ2 LYS 29 HZ2 LYS 29 8.218 10.057 1.067
240 HZ3 LYS 29 HZ3 LYS 29 6.562 9.856 0.801
241 H ASP 30 HN ASP 30 8.581 3.033 1.529
242 HA ASP 30 HA ASP 30 11.367 2.799 2.031
243 HB2 ASP 30 HB2 ASP 30 9.491 2.140 3.604
244 HB3 ASP 30 HB1 ASP 30 9.270 0.704 2.611
245 H LEU 31 HN LEU 31 9.186 1.318 -0.240
246 HA LEU 31 HA LEU 31 10.676 -0.935 -0.958
247 HB2 LEU 31 HB2 LEU 31 8.325 -0.480 -1.627
248 HB3 LEU 31 HB1 LEU 31 8.902 0.754 -2.727
249 HG LEU 31 HG LEU 31 10.191 -1.067 -3.922
250 HD11 LEU 31 HD11 LEU 31 8.513 -2.786 -2.107
251 HD12 LEU 31 HD12 LEU 31 10.270 -2.776 -2.261
252 HD13 LEU 31 HD13 LEU 31 9.273 -3.369 -3.587
253 HD21 LEU 31 HD21 LEU 31 8.119 -0.140 -4.798
254 HD22 LEU 31 HD22 LEU 31 7.184 -1.275 -3.824
255 HD23 LEU 31 HD23 LEU 31 8.217 -1.870 -5.124
256 H ALA 32 HN ALA 32 10.797 2.393 -2.128
257 HA ALA 32 HA ALA 32 12.742 1.983 -4.136
258 HB1 ALA 32 HB1 ALA 32 13.086 4.407 -4.025
259 HB2 ALA 32 HB2 ALA 32 12.143 4.469 -2.536
260 HB3 ALA 32 HB3 ALA 32 11.372 3.995 -4.049
261 H ASP 33 HN ASP 33 12.924 2.545 -0.694
262 HA ASP 33 HA ASP 33 15.759 2.913 -0.580
263 HB2 ASP 33 HB2 ASP 33 14.365 3.826 1.175
264 HB3 ASP 33 HB1 ASP 33 13.705 2.236 1.535
265 HN1 0A1 34 HN 0A1 34 13.546 0.222 -0.231
266 HA 0A1 34 HA 0A1 34 15.323 -1.791 0.552
267 HBC1 0A1 34 HB1 0A1 34 12.796 -1.843 -1.081
268 HBC2 0A1 34 HB2 0A1 34 12.984 -2.217 0.625
269 HD1 0A1 34 HD1 0A1 34 12.404 -3.647 -2.438
270 HD2 0A1 34 HD2 0A1 34 14.842 -4.183 1.000
271 HE1 0A1 34 HE1 0A1 34 12.656 -6.018 -3.004
272 HE2 0A1 34 HE2 0A1 34 15.106 -6.554 0.455
273 HMC1 0A1 34 HM1 0A1 34 15.577 -9.157 -1.652
274 HMC2 0A1 34 HM2 0A1 34 14.877 -8.805 -0.070
275 HMC3 0A1 34 HM3 0A1 34 15.917 -7.621 -0.852
276 HN1 NH2 35 HN1 NH2 35 14.610 -0.879 -2.009
277 HN2 NH2 35 HN2 NH2 35 15.235 -0.919 -3.620
Start of MODEL 11
1 H1 ACE 0 HA1 ACE 0 13.709 -8.426 2.840
2 H2 ACE 0 HA2 ACE 0 12.939 -8.183 4.405
3 H3 ACE 0 HA3 ACE 0 14.367 -7.233 4.001
4 HA PRO 1 HA PRO 1 10.971 -5.359 1.108
5 HB2 PRO 1 HB2 PRO 1 8.706 -7.209 1.533
6 HB3 PRO 1 HB1 PRO 1 9.324 -6.525 0.022
7 HG2 PRO 1 HG2 PRO 1 9.666 -9.091 0.629
8 HG3 PRO 1 HG1 PRO 1 10.900 -8.159 -0.245
9 HD2 PRO 1 HD2 PRO 1 10.843 -8.989 2.621
10 HD3 PRO 1 HD1 PRO 1 12.213 -8.897 1.495
11 HA PRO 2 HA PRO 2 8.893 -3.467 4.568
12 HB2 PRO 2 HB2 PRO 2 7.190 -1.943 2.792
13 HB3 PRO 2 HB1 PRO 2 8.596 -1.388 3.713
14 HG2 PRO 2 HG2 PRO 2 8.526 -1.560 0.997
15 HG3 PRO 2 HG1 PRO 2 10.005 -1.633 1.971
16 HD2 PRO 2 HD2 PRO 2 8.484 -3.846 0.686
17 HD3 PRO 2 HD1 PRO 2 10.234 -3.647 0.899
18 H THR 3 HN THR 3 6.516 -2.742 5.083
19 HA THR 3 HA THR 3 4.955 -5.117 5.115
20 HB THR 3 HB THR 3 3.238 -3.557 6.202
21 HG1 THR 3 HG1 THR 3 3.710 -1.510 5.939
22 HG21 THR 3 HG21 THR 3 4.712 -5.014 7.491
23 HG22 THR 3 HG22 THR 3 4.502 -3.464 8.303
24 HG23 THR 3 HG23 THR 3 5.990 -3.801 7.417
25 H LYS 4 HN LYS 4 4.557 -5.552 2.911
26 HA LYS 4 HA LYS 4 3.255 -3.842 1.145
27 HB2 LYS 4 HB2 LYS 4 2.784 -5.750 -0.210
28 HB3 LYS 4 HB1 LYS 4 4.365 -5.977 0.504
29 HG2 LYS 4 HG2 LYS 4 1.919 -7.223 1.704
30 HG3 LYS 4 HG1 LYS 4 2.791 -7.983 0.375
31 HD2 LYS 4 HD2 LYS 4 4.840 -7.991 1.740
32 HD3 LYS 4 HD1 LYS 4 3.937 -7.254 3.071
33 HE2 LYS 4 HE2 LYS 4 3.254 -9.903 1.818
34 HE3 LYS 4 HE1 LYS 4 4.202 -9.711 3.290
35 HZ1 LYS 4 HZ1 LYS 4 1.879 -10.166 3.773
36 HZ2 LYS 4 HZ2 LYS 4 1.407 -8.791 2.913
37 HZ3 LYS 4 HZ3 LYS 4 2.315 -8.630 4.329
38 HA PRO 5 HA PRO 5 -0.796 -3.812 3.034
39 HB2 PRO 5 HB2 PRO 5 -1.703 -2.150 0.870
40 HB3 PRO 5 HB1 PRO 5 -1.336 -1.671 2.531
41 HG2 PRO 5 HG2 PRO 5 0.100 -0.906 0.320
42 HG3 PRO 5 HG1 PRO 5 0.693 -0.885 1.989
43 HD2 PRO 5 HD2 PRO 5 1.250 -2.833 -0.183
44 HD3 PRO 5 HD1 PRO 5 2.278 -2.292 1.158
45 H THR 6 HN THR 6 -2.892 -4.583 2.505
46 HA THR 6 HA THR 6 -2.884 -6.637 0.518
47 HB THR 6 HB THR 6 -4.058 -7.041 2.592
48 HG1 THR 6 HG1 THR 6 -5.653 -8.094 1.639
49 HG21 THR 6 HG21 THR 6 -5.913 -4.799 1.791
50 HG22 THR 6 HG22 THR 6 -4.754 -4.755 3.120
51 HG23 THR 6 HG23 THR 6 -6.123 -5.867 3.180
52 H LYS 7 HN LYS 7 -3.848 -6.705 -1.408
53 HA LYS 7 HA LYS 7 -4.256 -4.255 -2.772
54 HB2 LYS 7 HB2 LYS 7 -4.870 -7.078 -3.663
55 HB3 LYS 7 HB1 LYS 7 -4.723 -5.674 -4.711
56 HG2 LYS 7 HG2 LYS 7 -2.509 -6.818 -3.016
57 HG3 LYS 7 HG1 LYS 7 -2.712 -7.071 -4.751
58 HD2 LYS 7 HD2 LYS 7 -2.451 -4.702 -5.153
59 HD3 LYS 7 HD1 LYS 7 -2.343 -4.393 -3.423
60 HE2 LYS 7 HE2 LYS 7 -0.422 -6.191 -4.872
61 HE3 LYS 7 HE1 LYS 7 -0.158 -4.457 -4.703
62 HZ1 LYS 7 HZ1 LYS 7 -0.449 -6.398 -2.475
63 HZ2 LYS 7 HZ2 LYS 7 -0.244 -4.729 -2.294
64 HZ3 LYS 7 HZ3 LYS 7 0.989 -5.660 -2.979
65 HA PRO 8 HA PRO 8 -8.557 -3.721 -1.942
66 HB2 PRO 8 HB2 PRO 8 -9.126 -1.933 -3.906
67 HB3 PRO 8 HB1 PRO 8 -8.285 -1.499 -2.408
68 HG2 PRO 8 HG2 PRO 8 -7.187 -1.971 -5.118
69 HG3 PRO 8 HG1 PRO 8 -6.693 -0.795 -3.885
70 HD2 PRO 8 HD2 PRO 8 -5.344 -3.115 -4.383
71 HD3 PRO 8 HD1 PRO 8 -5.347 -2.294 -2.812
72 H GLY 9 HN GLY 9 -8.853 -5.974 -2.706
73 HA2 GLY 9 HA2 GLY 9 -10.322 -6.074 -5.245
74 HA3 GLY 9 HA1 GLY 9 -9.858 -7.466 -4.274
75 H ASP 10 HN ASP 10 -10.826 -7.547 -2.103
76 HA ASP 10 HA ASP 10 -13.649 -6.877 -2.142
77 HB2 ASP 10 HB2 ASP 10 -11.967 -8.367 -0.109
78 HB3 ASP 10 HB1 ASP 10 -13.713 -8.189 -0.041
79 H ASN 11 HN ASN 11 -10.713 -5.668 -1.065
80 HA ASN 11 HA ASN 11 -11.861 -4.000 1.045
81 HB2 ASN 11 HB2 ASN 11 -9.039 -4.584 0.164
82 HB3 ASN 11 HB1 ASN 11 -9.402 -3.250 1.244
83 HD21 ASN 11 HD21 ASN 11 -11.119 -6.299 1.285
84 HD22 ASN 11 HD22 ASN 11 -10.514 -6.831 2.813
85 H ALA 12 HN ALA 12 -12.372 -3.720 -1.894
86 HA ALA 12 HA ALA 12 -10.893 -1.363 -2.673
87 HB1 ALA 12 HB1 ALA 12 -13.091 -2.821 -4.117
88 HB2 ALA 12 HB2 ALA 12 -11.360 -3.101 -4.310
89 HB3 ALA 12 HB3 ALA 12 -12.063 -1.555 -4.789
90 H THR 13 HN THR 13 -13.160 -1.530 -0.514
91 HA THR 13 HA THR 13 -15.166 0.277 -1.319
92 HB THR 13 HB THR 13 -15.290 0.798 1.186
93 HG1 THR 13 HG1 THR 13 -13.949 -1.406 1.945
94 HG21 THR 13 HG21 THR 13 -16.270 -1.382 1.714
95 HG22 THR 13 HG22 THR 13 -15.500 -2.075 0.286
96 HG23 THR 13 HG23 THR 13 -16.740 -0.834 0.107
97 HA PRO 14 HA PRO 14 -13.095 4.134 -1.773
98 HB2 PRO 14 HB2 PRO 14 -15.199 5.285 0.002
99 HB3 PRO 14 HB1 PRO 14 -14.694 5.791 -1.620
100 HG2 PRO 14 HG2 PRO 14 -16.972 4.488 -1.250
101 HG3 PRO 14 HG1 PRO 14 -15.954 4.188 -2.673
102 HD2 PRO 14 HD2 PRO 14 -16.347 2.512 -0.250
103 HD3 PRO 14 HD1 PRO 14 -16.039 2.025 -1.928
104 H GLU 15 HN GLU 15 -14.137 3.179 1.451
105 HA GLU 15 HA GLU 15 -12.485 4.939 2.918
106 HB2 GLU 15 HB2 GLU 15 -13.670 2.273 3.648
107 HB3 GLU 15 HB1 GLU 15 -12.876 3.348 4.783
108 HG2 GLU 15 HG2 GLU 15 -15.376 3.935 3.221
109 HG3 GLU 15 HG1 GLU 15 -15.268 3.567 4.937
110 H LYS 16 HN LYS 16 -12.119 1.461 2.233
111 HA LYS 16 HA LYS 16 -9.522 1.359 3.417
112 HB2 LYS 16 HB2 LYS 16 -11.243 -0.515 3.275
113 HB3 LYS 16 HB1 LYS 16 -10.753 -0.708 1.601
114 HG2 LYS 16 HG2 LYS 16 -9.625 -2.328 2.984
115 HG3 LYS 16 HG1 LYS 16 -8.456 -1.175 2.340
116 HD2 LYS 16 HD2 LYS 16 -8.387 -0.003 4.445
117 HD3 LYS 16 HD1 LYS 16 -9.681 -1.014 5.092
118 HE2 LYS 16 HE2 LYS 16 -7.000 -2.058 4.193
119 HE3 LYS 16 HE1 LYS 16 -7.389 -1.638 5.860
120 HZ1 LYS 16 HZ1 LYS 16 -8.755 -3.721 4.233
121 HZ2 LYS 16 HZ2 LYS 16 -9.136 -3.313 5.831
122 HZ3 LYS 16 HZ3 LYS 16 -7.637 -4.003 5.472
123 H LEU 17 HN LEU 17 -10.780 1.720 0.196
124 HA LEU 17 HA LEU 17 -8.475 1.226 -1.303
125 HB2 LEU 17 HB2 LEU 17 -10.715 1.467 -2.254
126 HB3 LEU 17 HB1 LEU 17 -10.744 3.153 -1.785
127 HG LEU 17 HG LEU 17 -8.870 3.582 -3.355
128 HD11 LEU 17 HD11 LEU 17 -7.816 1.461 -3.531
129 HD12 LEU 17 HD12 LEU 17 -8.495 1.830 -5.115
130 HD13 LEU 17 HD13 LEU 17 -9.315 0.689 -4.047
131 HD21 LEU 17 HD21 LEU 17 -10.232 3.461 -5.363
132 HD22 LEU 17 HD22 LEU 17 -11.194 3.977 -3.979
133 HD23 LEU 17 HD23 LEU 17 -11.317 2.319 -4.569
134 H ALA 18 HN ALA 18 -9.697 4.252 0.116
135 HA ALA 18 HA ALA 18 -7.543 5.874 -0.761
136 HB1 ALA 18 HB1 ALA 18 -9.679 6.818 -0.040
137 HB2 ALA 18 HB2 ALA 18 -8.341 7.495 0.885
138 HB3 ALA 18 HB3 ALA 18 -9.377 6.263 1.605
139 H LYS 19 HN LYS 19 -8.132 3.996 2.168
140 HA LYS 19 HA LYS 19 -5.856 4.791 3.606
141 HB2 LYS 19 HB2 LYS 19 -7.792 3.471 4.513
142 HB3 LYS 19 HB1 LYS 19 -7.180 2.066 3.656
143 HG2 LYS 19 HG2 LYS 19 -5.497 3.533 5.661
144 HG3 LYS 19 HG1 LYS 19 -6.648 2.290 6.146
145 HD2 LYS 19 HD2 LYS 19 -5.511 0.642 4.819
146 HD3 LYS 19 HD1 LYS 19 -4.448 1.867 4.128
147 HE2 LYS 19 HE2 LYS 19 -3.271 0.630 5.835
148 HE3 LYS 19 HE1 LYS 19 -3.523 2.290 6.371
149 HZ1 LYS 19 HZ1 LYS 19 -3.968 0.620 8.102
150 HZ2 LYS 19 HZ2 LYS 19 -5.226 -0.006 7.166
151 HZ3 LYS 19 HZ3 LYS 19 -5.320 1.575 7.757
152 HN1 0A1 20 HN 0A1 20 -6.378 2.216 1.246
153 HA 0A1 20 HA 0A1 20 -3.823 1.064 1.319
154 HBC1 0A1 20 HB1 0A1 20 -5.795 1.264 -0.971
155 HBC2 0A1 20 HB2 0A1 20 -5.714 -0.025 0.224
156 HD1 0A1 20 HD1 0A1 20 -4.701 0.986 -3.003
157 HD2 0A1 20 HD2 0A1 20 -3.451 -1.314 0.344
158 HE1 0A1 20 HE1 0A1 20 -3.147 -0.246 -4.443
159 HE2 0A1 20 HE2 0A1 20 -1.888 -2.561 -1.084
160 HMC1 0A1 20 HM1 0A1 20 -1.398 -0.681 -5.036
161 HMC2 0A1 20 HM2 0A1 20 -2.497 -2.001 -5.446
162 HMC3 0A1 20 HM3 0A1 20 -0.758 -2.247 -5.555
163 H GLN 21 HN GLN 21 -5.140 3.671 -0.684
164 HA GLN 21 HA GLN 21 -2.898 4.129 -2.296
165 HB2 GLN 21 HB2 GLN 21 -5.022 6.036 -1.304
166 HB3 GLN 21 HB1 GLN 21 -3.853 6.438 -2.551
167 HG2 GLN 21 HG2 GLN 21 -4.732 4.709 -3.984
168 HG3 GLN 21 HG1 GLN 21 -5.828 4.180 -2.709
169 HE21 GLN 21 HE21 GLN 21 -7.614 4.509 -4.019
170 HE22 GLN 21 HE22 GLN 21 -8.219 6.088 -4.378
171 H ALA 22 HN ALA 22 -3.814 5.472 0.823
172 HA ALA 22 HA ALA 22 -1.567 7.222 1.003
173 HB1 ALA 22 HB1 ALA 22 -3.439 6.260 3.158
174 HB2 ALA 22 HB2 ALA 22 -3.661 7.696 2.158
175 HB3 ALA 22 HB3 ALA 22 -2.314 7.610 3.294
176 H ASP 23 HN ASP 23 -2.189 3.915 1.955
177 HA ASP 23 HA ASP 23 0.068 3.764 3.731
178 HB2 ASP 23 HB2 ASP 23 -2.034 2.315 3.848
179 HB3 ASP 23 HB1 ASP 23 -1.354 1.409 2.498
180 H LEU 24 HN LEU 24 -0.520 3.289 0.356
181 HA LEU 24 HA LEU 24 1.811 1.893 -0.337
182 HB2 LEU 24 HB2 LEU 24 0.196 3.938 -1.842
183 HB3 LEU 24 HB1 LEU 24 1.573 3.113 -2.547
184 HG LEU 24 HG LEU 24 -0.954 1.792 -1.557
185 HD11 LEU 24 HD11 LEU 24 0.109 2.257 -4.335
186 HD12 LEU 24 HD12 LEU 24 -1.292 3.042 -3.607
187 HD13 LEU 24 HD13 LEU 24 -1.319 1.308 -3.929
188 HD21 LEU 24 HD21 LEU 24 1.491 0.639 -2.892
189 HD22 LEU 24 HD22 LEU 24 -0.010 -0.232 -2.579
190 HD23 LEU 24 HD23 LEU 24 0.969 0.350 -1.233
191 H ALA 25 HN ALA 25 1.238 5.239 0.472
192 HA ALA 25 HA ALA 25 3.669 6.311 -0.447
193 HB1 ALA 25 HB1 ALA 25 3.222 8.180 1.049
194 HB2 ALA 25 HB2 ALA 25 1.982 7.235 1.874
195 HB3 ALA 25 HB3 ALA 25 1.759 7.704 0.188
196 H LYS 26 HN LYS 26 2.892 4.349 2.248
197 HA LYS 26 HA LYS 26 5.396 4.881 3.630
198 HB2 LYS 26 HB2 LYS 26 3.303 2.783 4.232
199 HB3 LYS 26 HB1 LYS 26 4.586 3.330 5.294
200 HG2 LYS 26 HG2 LYS 26 3.536 5.526 5.448
201 HG3 LYS 26 HG1 LYS 26 2.251 4.985 4.366
202 HD2 LYS 26 HD2 LYS 26 1.677 3.216 5.993
203 HD3 LYS 26 HD1 LYS 26 2.904 3.856 7.086
204 HE2 LYS 26 HE2 LYS 26 0.742 4.671 7.752
205 HE3 LYS 26 HE1 LYS 26 1.695 6.008 7.117
206 HZ1 LYS 26 HZ1 LYS 26 0.502 5.857 5.044
207 HZ2 LYS 26 HZ2 LYS 26 -0.595 6.030 6.317
208 HZ3 LYS 26 HZ3 LYS 26 -0.374 4.518 5.597
209 HN1 0A1 27 HN 0A1 27 3.734 2.204 2.012
210 HA 0A1 27 HA 0A1 27 5.785 0.305 2.239
211 HBC1 0A1 27 HB1 0A1 27 3.520 0.571 0.258
212 HBC2 0A1 27 HB2 0A1 27 3.551 -0.410 1.718
213 HD1 0A1 27 HD1 0A1 27 3.869 -0.492 -1.758
214 HD2 0A1 27 HD2 0A1 27 5.529 -2.204 1.760
215 HE1 0A1 27 HE1 0A1 27 4.684 -2.397 -3.076
216 HE2 0A1 27 HE2 0A1 27 6.353 -4.104 0.463
217 HMC1 0A1 27 HM1 0A1 27 5.932 -5.673 -0.493
218 HMC2 0A1 27 HM2 0A1 27 7.547 -5.125 -0.936
219 HMC3 0A1 27 HM3 0A1 27 6.746 -6.358 -1.901
220 H GLN 28 HN GLN 28 4.901 2.354 -0.535
221 HA GLN 28 HA GLN 28 6.929 1.355 -2.221
222 HB2 GLN 28 HB2 GLN 28 5.363 3.931 -2.354
223 HB3 GLN 28 HB1 GLN 28 6.396 3.326 -3.642
224 HG2 GLN 28 HG2 GLN 28 5.008 1.326 -3.816
225 HG3 GLN 28 HG1 GLN 28 3.968 1.939 -2.533
226 HE21 GLN 28 HE21 GLN 28 3.398 1.270 -5.330
227 HE22 GLN 28 HE22 GLN 28 2.712 2.697 -6.025
228 H LYS 29 HN LYS 29 6.960 3.831 0.212
229 HA LYS 29 HA LYS 29 9.196 5.269 -0.679
230 HB2 LYS 29 HB2 LYS 29 7.564 5.990 1.088
231 HB3 LYS 29 HB1 LYS 29 8.332 4.843 2.180
232 HG2 LYS 29 HG2 LYS 29 10.447 6.021 1.924
233 HG3 LYS 29 HG1 LYS 29 9.668 7.173 0.842
234 HD2 LYS 29 HD2 LYS 29 8.117 7.774 2.682
235 HD3 LYS 29 HD1 LYS 29 9.029 6.709 3.751
236 HE2 LYS 29 HE2 LYS 29 9.745 8.999 4.064
237 HE3 LYS 29 HE1 LYS 29 11.046 8.060 3.332
238 HZ1 LYS 29 HZ1 LYS 29 10.472 8.983 1.186
239 HZ2 LYS 29 HZ2 LYS 29 10.778 10.230 2.284
240 HZ3 LYS 29 HZ3 LYS 29 9.186 9.848 1.861
241 H ASP 30 HN ASP 30 8.958 2.781 1.867
242 HA ASP 30 HA ASP 30 11.749 2.447 2.147
243 HB2 ASP 30 HB2 ASP 30 10.076 1.731 3.853
244 HB3 ASP 30 HB1 ASP 30 9.580 0.431 2.775
245 H LEU 31 HN LEU 31 9.341 0.954 0.086
246 HA LEU 31 HA LEU 31 10.883 -1.177 -0.879
247 HB2 LEU 31 HB2 LEU 31 8.412 -0.880 -1.165
248 HB3 LEU 31 HB1 LEU 31 8.750 0.338 -2.377
249 HG LEU 31 HG LEU 31 10.016 -1.474 -3.643
250 HD11 LEU 31 HD11 LEU 31 10.320 -3.118 -1.954
251 HD12 LEU 31 HD12 LEU 31 9.197 -3.789 -3.134
252 HD13 LEU 31 HD13 LEU 31 8.594 -3.161 -1.599
253 HD21 LEU 31 HD21 LEU 31 7.046 -1.769 -3.244
254 HD22 LEU 31 HD22 LEU 31 7.969 -2.379 -4.616
255 HD23 LEU 31 HD23 LEU 31 7.842 -0.641 -4.340
256 H ALA 32 HN ALA 32 10.539 2.163 -2.005
257 HA ALA 32 HA ALA 32 12.094 1.905 -4.341
258 HB1 ALA 32 HB1 ALA 32 12.278 4.337 -4.281
259 HB2 ALA 32 HB2 ALA 32 11.679 4.348 -2.622
260 HB3 ALA 32 HB3 ALA 32 10.628 3.819 -3.936
261 H ASP 33 HN ASP 33 12.928 2.555 -0.994
262 HA ASP 33 HA ASP 33 15.690 3.092 -1.484
263 HB2 ASP 33 HB2 ASP 33 14.521 3.853 0.568
264 HB3 ASP 33 HB1 ASP 33 14.336 2.176 1.066
265 HN1 0A1 34 HN 0A1 34 13.792 0.279 -0.597
266 HA 0A1 34 HA 0A1 34 15.883 -1.552 -0.229
267 HBC1 0A1 34 HB1 0A1 34 13.047 -2.007 -1.145
268 HBC2 0A1 34 HB2 0A1 34 13.603 -1.988 0.521
269 HD1 0A1 34 HD1 0A1 34 12.666 -4.079 -2.074
270 HD2 0A1 34 HD2 0A1 34 15.655 -3.690 0.927
271 HE1 0A1 34 HE1 0A1 34 13.100 -6.494 -2.201
272 HE2 0A1 34 HE2 0A1 34 16.100 -6.096 0.811
273 HMC1 0A1 34 HM1 0A1 34 15.185 -7.872 1.251
274 HMC2 0A1 34 HM2 0A1 34 16.637 -7.999 0.255
275 HMC3 0A1 34 HM3 0A1 34 15.545 -9.369 0.385
276 HN1 NH2 35 HN1 NH2 35 14.697 -0.841 -2.414
277 HN2 NH2 35 HN2 NH2 35 14.623 -0.619 -4.124
Start of MODEL 12
1 H1 ACE 0 HA1 ACE 0 13.855 -8.600 2.243
2 H2 ACE 0 HA2 ACE 0 12.764 -8.916 3.590
3 H3 ACE 0 HA3 ACE 0 14.171 -7.887 3.854
4 HA PRO 1 HA PRO 1 11.208 -5.216 1.122
5 HB2 PRO 1 HB2 PRO 1 8.881 -6.973 0.767
6 HB3 PRO 1 HB1 PRO 1 9.742 -6.010 -0.440
7 HG2 PRO 1 HG2 PRO 1 9.880 -8.677 -0.397
8 HG3 PRO 1 HG1 PRO 1 11.251 -7.663 -0.895
9 HD2 PRO 1 HD2 PRO 1 10.797 -9.087 1.689
10 HD3 PRO 1 HD1 PRO 1 12.302 -8.850 0.776
11 HA PRO 2 HA PRO 2 8.812 -4.192 4.728
12 HB2 PRO 2 HB2 PRO 2 7.288 -2.274 3.132
13 HB3 PRO 2 HB1 PRO 2 8.467 -1.964 4.417
14 HG2 PRO 2 HG2 PRO 2 8.951 -1.379 1.837
15 HG3 PRO 2 HG1 PRO 2 10.224 -1.854 2.978
16 HD2 PRO 2 HD2 PRO 2 8.872 -3.490 0.879
17 HD3 PRO 2 HD1 PRO 2 10.580 -3.459 1.357
18 H THR 3 HN THR 3 6.510 -3.995 5.440
19 HA THR 3 HA THR 3 5.032 -6.201 4.461
20 HB THR 3 HB THR 3 3.232 -5.141 6.054
21 HG1 THR 3 HG1 THR 3 4.296 -3.815 7.650
22 HG21 THR 3 HG21 THR 3 5.872 -6.215 7.053
23 HG22 THR 3 HG22 THR 3 4.480 -7.175 6.552
24 HG23 THR 3 HG23 THR 3 4.377 -6.153 7.984
25 H LYS 4 HN LYS 4 4.590 -5.780 2.302
26 HA LYS 4 HA LYS 4 3.265 -3.579 1.267
27 HB2 LYS 4 HB2 LYS 4 2.703 -4.966 -0.640
28 HB3 LYS 4 HB1 LYS 4 4.350 -5.273 -0.138
29 HG2 LYS 4 HG2 LYS 4 2.042 -7.049 0.621
30 HG3 LYS 4 HG1 LYS 4 3.004 -7.279 -0.837
31 HD2 LYS 4 HD2 LYS 4 5.038 -7.395 0.669
32 HD3 LYS 4 HD1 LYS 4 3.909 -7.456 2.030
33 HE2 LYS 4 HE2 LYS 4 4.609 -9.691 1.408
34 HE3 LYS 4 HE1 LYS 4 2.889 -9.467 1.105
35 HZ1 LYS 4 HZ1 LYS 4 4.988 -9.233 -0.978
36 HZ2 LYS 4 HZ2 LYS 4 3.312 -9.226 -1.216
37 HZ3 LYS 4 HZ3 LYS 4 4.088 -10.635 -0.691
38 HA PRO 5 HA PRO 5 -0.707 -3.834 3.119
39 HB2 PRO 5 HB2 PRO 5 -2.014 -2.167 1.380
40 HB3 PRO 5 HB1 PRO 5 -0.938 -1.594 2.667
41 HG2 PRO 5 HG2 PRO 5 -0.397 -1.905 -0.238
42 HG3 PRO 5 HG1 PRO 5 0.127 -0.635 0.884
43 HD2 PRO 5 HD2 PRO 5 1.752 -2.643 0.076
44 HD3 PRO 5 HD1 PRO 5 1.893 -1.864 1.663
45 H THR 6 HN THR 6 -2.693 -4.789 2.835
46 HA THR 6 HA THR 6 -2.923 -6.822 0.921
47 HB THR 6 HB THR 6 -4.058 -7.065 3.011
48 HG1 THR 6 HG1 THR 6 -5.085 -7.902 1.030
49 HG21 THR 6 HG21 THR 6 -5.695 -4.651 2.239
50 HG22 THR 6 HG22 THR 6 -4.494 -4.728 3.528
51 HG23 THR 6 HG23 THR 6 -5.980 -5.668 3.649
52 H LYS 7 HN LYS 7 -3.878 -6.945 -1.015
53 HA LYS 7 HA LYS 7 -4.460 -4.528 -2.407
54 HB2 LYS 7 HB2 LYS 7 -4.849 -7.400 -3.266
55 HB3 LYS 7 HB1 LYS 7 -4.865 -5.998 -4.327
56 HG2 LYS 7 HG2 LYS 7 -2.508 -6.950 -2.711
57 HG3 LYS 7 HG1 LYS 7 -2.740 -7.186 -4.445
58 HD2 LYS 7 HD2 LYS 7 -2.711 -4.787 -4.792
59 HD3 LYS 7 HD1 LYS 7 -2.558 -4.513 -3.061
60 HE2 LYS 7 HE2 LYS 7 -0.387 -5.502 -3.020
61 HE3 LYS 7 HE1 LYS 7 -0.550 -6.056 -4.686
62 HZ1 LYS 7 HZ1 LYS 7 -0.732 -3.178 -4.076
63 HZ2 LYS 7 HZ2 LYS 7 -0.253 -3.945 -5.511
64 HZ3 LYS 7 HZ3 LYS 7 0.786 -3.924 -4.180
65 HA PRO 8 HA PRO 8 -8.807 -4.584 -1.399
66 HB2 PRO 8 HB2 PRO 8 -9.182 -2.288 -3.089
67 HB3 PRO 8 HB1 PRO 8 -9.108 -2.344 -1.322
68 HG2 PRO 8 HG2 PRO 8 -7.238 -1.146 -2.920
69 HG3 PRO 8 HG1 PRO 8 -6.952 -1.708 -1.263
70 HD2 PRO 8 HD2 PRO 8 -6.199 -2.990 -3.843
71 HD3 PRO 8 HD1 PRO 8 -5.336 -2.959 -2.290
72 H GLY 9 HN GLY 9 -9.614 -6.339 -2.463
73 HA2 GLY 9 HA2 GLY 9 -10.253 -6.046 -5.307
74 HA3 GLY 9 HA1 GLY 9 -10.319 -7.543 -4.393
75 H ASP 10 HN ASP 10 -11.935 -7.549 -2.607
76 HA ASP 10 HA ASP 10 -14.471 -6.606 -3.646
77 HB2 ASP 10 HB2 ASP 10 -14.293 -8.919 -2.822
78 HB3 ASP 10 HB1 ASP 10 -13.876 -8.314 -1.221
79 H ASN 11 HN ASN 11 -12.278 -5.938 -1.086
80 HA ASN 11 HA ASN 11 -14.150 -4.161 0.273
81 HB2 ASN 11 HB2 ASN 11 -11.292 -4.901 0.955
82 HB3 ASN 11 HB1 ASN 11 -12.345 -3.896 1.943
83 HD21 ASN 11 HD21 ASN 11 -14.105 -4.852 3.002
84 HD22 ASN 11 HD22 ASN 11 -14.179 -6.559 3.273
85 H ALA 12 HN ALA 12 -13.035 -3.709 -2.432
86 HA ALA 12 HA ALA 12 -11.015 -1.699 -2.286
87 HB1 ALA 12 HB1 ALA 12 -11.197 -3.196 -4.182
88 HB2 ALA 12 HB2 ALA 12 -11.358 -1.516 -4.696
89 HB3 ALA 12 HB3 ALA 12 -12.787 -2.538 -4.562
90 H THR 13 HN THR 13 -13.542 -1.124 -0.856
91 HA THR 13 HA THR 13 -14.889 0.987 -2.221
92 HB THR 13 HB THR 13 -15.701 1.591 0.085
93 HG1 THR 13 HG1 THR 13 -14.956 -0.659 1.327
94 HG21 THR 13 HG21 THR 13 -16.956 0.039 -1.320
95 HG22 THR 13 HG22 THR 13 -17.058 -0.433 0.377
96 HG23 THR 13 HG23 THR 13 -15.985 -1.306 -0.718
97 HA PRO 14 HA PRO 14 -12.104 4.410 -1.817
98 HB2 PRO 14 HB2 PRO 14 -14.381 5.877 -0.568
99 HB3 PRO 14 HB1 PRO 14 -13.364 6.333 -1.947
100 HG2 PRO 14 HG2 PRO 14 -15.839 5.481 -2.321
101 HG3 PRO 14 HG1 PRO 14 -14.528 5.024 -3.428
102 HD2 PRO 14 HD2 PRO 14 -15.880 3.398 -1.334
103 HD3 PRO 14 HD1 PRO 14 -15.220 2.904 -2.905
104 H GLU 15 HN GLU 15 -14.007 3.381 0.921
105 HA GLU 15 HA GLU 15 -12.731 4.821 2.965
106 HB2 GLU 15 HB2 GLU 15 -14.006 2.089 3.041
107 HB3 GLU 15 HB1 GLU 15 -13.619 3.064 4.446
108 HG2 GLU 15 HG2 GLU 15 -15.226 4.721 3.817
109 HG3 GLU 15 HG1 GLU 15 -15.517 3.914 2.276
110 H LYS 16 HN LYS 16 -12.123 1.557 1.678
111 HA LYS 16 HA LYS 16 -9.745 1.321 3.342
112 HB2 LYS 16 HB2 LYS 16 -11.421 -0.561 2.956
113 HB3 LYS 16 HB1 LYS 16 -10.771 -0.676 1.330
114 HG2 LYS 16 HG2 LYS 16 -8.554 -1.156 2.243
115 HG3 LYS 16 HG1 LYS 16 -9.213 -1.059 3.878
116 HD2 LYS 16 HD2 LYS 16 -10.764 -2.908 3.308
117 HD3 LYS 16 HD1 LYS 16 -9.975 -3.043 1.736
118 HE2 LYS 16 HE2 LYS 16 -9.089 -4.709 3.253
119 HE3 LYS 16 HE1 LYS 16 -7.845 -3.520 2.869
120 HZ1 LYS 16 HZ1 LYS 16 -9.497 -3.481 5.335
121 HZ2 LYS 16 HZ2 LYS 16 -8.194 -2.465 4.973
122 HZ3 LYS 16 HZ3 LYS 16 -7.931 -4.112 5.243
123 H LEU 17 HN LEU 17 -10.655 1.743 -0.004
124 HA LEU 17 HA LEU 17 -8.222 1.136 -1.223
125 HB2 LEU 17 HB2 LEU 17 -10.342 1.392 -2.421
126 HB3 LEU 17 HB1 LEU 17 -10.347 3.104 -2.059
127 HG LEU 17 HG LEU 17 -8.274 3.347 -3.427
128 HD11 LEU 17 HD11 LEU 17 -7.338 1.169 -3.382
129 HD12 LEU 17 HD12 LEU 17 -7.836 1.467 -5.046
130 HD13 LEU 17 HD13 LEU 17 -8.822 0.446 -3.999
131 HD21 LEU 17 HD21 LEU 17 -9.437 3.126 -5.582
132 HD22 LEU 17 HD22 LEU 17 -10.445 3.879 -4.346
133 HD23 LEU 17 HD23 LEU 17 -10.702 2.191 -4.783
134 H ALA 18 HN ALA 18 -9.460 4.233 0.012
135 HA ALA 18 HA ALA 18 -7.215 5.763 -0.782
136 HB1 ALA 18 HB1 ALA 18 -9.369 6.784 -0.232
137 HB2 ALA 18 HB2 ALA 18 -8.065 7.473 0.735
138 HB3 ALA 18 HB3 ALA 18 -9.171 6.301 1.453
139 H LYS 19 HN LYS 19 -7.923 3.844 2.071
140 HA LYS 19 HA LYS 19 -5.677 4.770 3.576
141 HB2 LYS 19 HB2 LYS 19 -7.702 3.729 4.594
142 HB3 LYS 19 HB1 LYS 19 -7.229 2.193 3.884
143 HG2 LYS 19 HG2 LYS 19 -5.288 2.065 5.244
144 HG3 LYS 19 HG1 LYS 19 -5.494 3.725 5.802
145 HD2 LYS 19 HD2 LYS 19 -6.207 2.171 7.521
146 HD3 LYS 19 HD1 LYS 19 -7.591 3.075 6.908
147 HE2 LYS 19 HE2 LYS 19 -8.193 1.169 5.486
148 HE3 LYS 19 HE1 LYS 19 -6.816 0.269 6.119
149 HZ1 LYS 19 HZ1 LYS 19 -9.107 1.258 7.726
150 HZ2 LYS 19 HZ2 LYS 19 -7.796 0.372 8.318
151 HZ3 LYS 19 HZ3 LYS 19 -8.873 -0.341 7.231
152 HN1 0A1 20 HN 0A1 20 -6.311 2.123 1.368
153 HA 0A1 20 HA 0A1 20 -3.828 0.815 1.524
154 HBC1 0A1 20 HB1 0A1 20 -5.854 1.115 -0.697
155 HBC2 0A1 20 HB2 0A1 20 -5.654 -0.245 0.395
156 HD1 0A1 20 HD1 0A1 20 -4.785 1.136 -2.774
157 HD2 0A1 20 HD2 0A1 20 -3.529 -1.653 0.178
158 HE1 0A1 20 HE1 0A1 20 -3.400 0.005 -4.449
159 HE2 0A1 20 HE2 0A1 20 -2.134 -2.802 -1.490
160 HMC1 0A1 20 HM1 0A1 20 -2.226 -2.776 -5.950
161 HMC2 0A1 20 HM2 0A1 20 -1.864 -1.055 -5.782
162 HMC3 0A1 20 HM3 0A1 20 -3.438 -1.671 -5.294
163 H GLN 21 HN GLN 21 -4.970 3.483 -0.501
164 HA GLN 21 HA GLN 21 -2.600 3.919 -1.951
165 HB2 GLN 21 HB2 GLN 21 -4.748 5.889 -1.146
166 HB3 GLN 21 HB1 GLN 21 -3.532 6.170 -2.380
167 HG2 GLN 21 HG2 GLN 21 -5.656 4.046 -2.440
168 HG3 GLN 21 HG1 GLN 21 -5.668 5.553 -3.355
169 HE21 GLN 21 HE21 GLN 21 -5.691 2.740 -4.228
170 HE22 GLN 21 HE22 GLN 21 -4.347 2.578 -5.302
171 H ALA 22 HN ALA 22 -3.749 5.209 1.127
172 HA ALA 22 HA ALA 22 -1.623 7.031 1.523
173 HB1 ALA 22 HB1 ALA 22 -3.759 7.177 2.727
174 HB2 ALA 22 HB2 ALA 22 -2.383 7.151 3.828
175 HB3 ALA 22 HB3 ALA 22 -3.358 5.699 3.602
176 H ASP 23 HN ASP 23 -2.090 3.652 2.388
177 HA ASP 23 HA ASP 23 0.262 3.417 3.964
178 HB2 ASP 23 HB2 ASP 23 -1.708 1.821 3.971
179 HB3 ASP 23 HB1 ASP 23 -1.087 1.179 2.452
180 H LEU 24 HN LEU 24 -0.472 2.986 0.555
181 HA LEU 24 HA LEU 24 1.990 1.936 -0.274
182 HB2 LEU 24 HB2 LEU 24 -0.021 3.656 -1.695
183 HB3 LEU 24 HB1 LEU 24 1.417 3.037 -2.484
184 HG LEU 24 HG LEU 24 -0.809 1.379 -1.299
185 HD11 LEU 24 HD11 LEU 24 -1.235 0.770 -3.626
186 HD12 LEU 24 HD12 LEU 24 0.027 1.885 -4.146
187 HD13 LEU 24 HD13 LEU 24 -1.427 2.502 -3.362
188 HD21 LEU 24 HD21 LEU 24 1.727 0.568 -2.717
189 HD22 LEU 24 HD22 LEU 24 0.384 -0.514 -2.350
190 HD23 LEU 24 HD23 LEU 24 1.301 0.229 -1.040
191 H ALA 25 HN ALA 25 0.988 5.193 0.481
192 HA ALA 25 HA ALA 25 3.121 6.583 -0.688
193 HB1 ALA 25 HB1 ALA 25 2.531 8.409 0.817
194 HB2 ALA 25 HB2 ALA 25 1.552 7.304 1.782
195 HB3 ALA 25 HB3 ALA 25 1.084 7.677 0.123
196 H LYS 26 HN LYS 26 2.829 4.824 2.272
197 HA LYS 26 HA LYS 26 5.442 5.659 3.232
198 HB2 LYS 26 HB2 LYS 26 3.470 3.680 4.388
199 HB3 LYS 26 HB1 LYS 26 4.904 4.299 5.191
200 HG2 LYS 26 HG2 LYS 26 3.974 6.530 5.209
201 HG3 LYS 26 HG1 LYS 26 2.560 5.968 4.316
202 HD2 LYS 26 HD2 LYS 26 1.969 4.499 6.183
203 HD3 LYS 26 HD1 LYS 26 3.388 5.058 7.071
204 HE2 LYS 26 HE2 LYS 26 1.081 6.776 6.169
205 HE3 LYS 26 HE1 LYS 26 1.356 6.202 7.813
206 HZ1 LYS 26 HZ1 LYS 26 3.160 7.997 6.284
207 HZ2 LYS 26 HZ2 LYS 26 3.429 7.442 7.857
208 HZ3 LYS 26 HZ3 LYS 26 2.129 8.469 7.536
209 HN1 0A1 27 HN 0A1 27 3.790 2.749 2.084
210 HA 0A1 27 HA 0A1 27 5.924 0.957 2.382
211 HBC1 0A1 27 HB1 0A1 27 3.554 0.938 0.512
212 HBC2 0A1 27 HB2 0A1 27 3.727 0.078 2.037
213 HD1 0A1 27 HD1 0A1 27 3.938 -0.216 -1.457
214 HD2 0A1 27 HD2 0A1 27 5.744 -1.620 2.125
215 HE1 0A1 27 HE1 0A1 27 4.845 -2.135 -2.680
216 HE2 0A1 27 HE2 0A1 27 6.648 -3.564 0.916
217 HMC1 0A1 27 HM1 0A1 27 5.422 -5.463 -2.874
218 HMC2 0A1 27 HM2 0A1 27 5.899 -3.949 -3.650
219 HMC3 0A1 27 HM3 0A1 27 4.493 -3.988 -2.592
220 H GLN 28 HN GLN 28 4.824 2.640 -0.573
221 HA GLN 28 HA GLN 28 6.813 1.551 -2.235
222 HB2 GLN 28 HB2 GLN 28 5.274 4.131 -2.560
223 HB3 GLN 28 HB1 GLN 28 6.185 3.324 -3.828
224 HG2 GLN 28 HG2 GLN 28 4.696 1.432 -3.759
225 HG3 GLN 28 HG1 GLN 28 3.838 2.120 -2.382
226 HE21 GLN 28 HE21 GLN 28 2.797 1.351 -4.969
227 HE22 GLN 28 HE22 GLN 28 2.084 2.770 -5.652
228 H LYS 29 HN LYS 29 6.818 4.256 -0.077
229 HA LYS 29 HA LYS 29 9.004 5.690 -1.064
230 HB2 LYS 29 HB2 LYS 29 7.380 6.458 0.667
231 HB3 LYS 29 HB1 LYS 29 8.122 5.348 1.809
232 HG2 LYS 29 HG2 LYS 29 10.250 6.547 1.531
233 HG3 LYS 29 HG1 LYS 29 9.429 7.698 0.478
234 HD2 LYS 29 HD2 LYS 29 8.765 7.152 3.372
235 HD3 LYS 29 HD1 LYS 29 9.618 8.568 2.758
236 HE2 LYS 29 HE2 LYS 29 7.630 9.174 1.444
237 HE3 LYS 29 HE1 LYS 29 6.783 7.774 2.097
238 HZ1 LYS 29 HZ1 LYS 29 7.816 10.065 3.677
239 HZ2 LYS 29 HZ2 LYS 29 7.021 8.717 4.311
240 HZ3 LYS 29 HZ3 LYS 29 6.195 9.780 3.290
241 H ASP 30 HN ASP 30 8.897 3.391 1.659
242 HA ASP 30 HA ASP 30 11.723 3.136 1.827
243 HB2 ASP 30 HB2 ASP 30 10.169 2.699 3.722
244 HB3 ASP 30 HB1 ASP 30 9.611 1.250 2.892
245 H LEU 31 HN LEU 31 9.210 1.376 0.147
246 HA LEU 31 HA LEU 31 10.650 -0.911 -0.565
247 HB2 LEU 31 HB2 LEU 31 8.173 -0.542 -0.755
248 HB3 LEU 31 HB1 LEU 31 8.472 0.473 -2.137
249 HG LEU 31 HG LEU 31 7.640 -1.885 -2.566
250 HD11 LEU 31 HD11 LEU 31 8.526 -0.476 -4.309
251 HD12 LEU 31 HD12 LEU 31 9.005 -2.154 -4.555
252 HD13 LEU 31 HD13 LEU 31 10.166 -0.988 -3.918
253 HD21 LEU 31 HD21 LEU 31 10.510 -2.639 -2.063
254 HD22 LEU 31 HD22 LEU 31 9.183 -3.691 -2.549
255 HD23 LEU 31 HD23 LEU 31 9.187 -2.968 -0.943
256 H ALA 32 HN ALA 32 10.292 2.221 -2.184
257 HA ALA 32 HA ALA 32 11.827 1.644 -4.464
258 HB1 ALA 32 HB1 ALA 32 10.391 3.615 -4.288
259 HB2 ALA 32 HB2 ALA 32 12.042 4.063 -4.716
260 HB3 ALA 32 HB3 ALA 32 11.465 4.293 -3.065
261 H ASP 33 HN ASP 33 12.704 2.897 -1.287
262 HA ASP 33 HA ASP 33 15.431 3.376 -1.811
263 HB2 ASP 33 HB2 ASP 33 14.380 4.357 0.122
264 HB3 ASP 33 HB1 ASP 33 13.965 2.771 0.763
265 HN1 0A1 34 HN 0A1 34 13.724 0.556 -0.522
266 HA 0A1 34 HA 0A1 34 15.963 -1.080 -0.075
267 HBC1 0A1 34 HB1 0A1 34 13.161 -1.886 -0.843
268 HBC2 0A1 34 HB2 0A1 34 13.721 -1.601 0.797
269 HD1 0A1 34 HD1 0A1 34 15.679 -3.097 1.624
270 HD2 0A1 34 HD2 0A1 34 13.280 -4.017 -1.767
271 HE1 0A1 34 HE1 0A1 34 16.370 -5.438 1.783
272 HE2 0A1 34 HE2 0A1 34 13.968 -6.365 -1.625
273 HMC1 0A1 34 HM1 0A1 34 14.688 -9.218 -0.005
274 HMC2 0A1 34 HM2 0A1 34 15.073 -8.393 -1.518
275 HMC3 0A1 34 HM3 0A1 34 13.744 -7.821 -0.519
276 HN1 NH2 35 HN1 NH2 35 13.918 -0.816 -2.664
277 HN2 NH2 35 HN2 NH2 35 14.705 -1.463 -4.063
Start of MODEL 13
1 H1 ACE 0 HA1 ACE 0 13.290 -7.616 4.218
2 H2 ACE 0 HA2 ACE 0 14.323 -6.244 4.612
3 H3 ACE 0 HA3 ACE 0 14.541 -7.059 3.065
4 HA PRO 1 HA PRO 1 11.068 -4.835 1.239
5 HB2 PRO 1 HB2 PRO 1 9.041 -6.935 1.708
6 HB3 PRO 1 HB1 PRO 1 9.581 -6.223 0.180
7 HG2 PRO 1 HG2 PRO 1 10.244 -8.707 0.847
8 HG3 PRO 1 HG1 PRO 1 11.372 -7.642 -0.017
9 HD2 PRO 1 HD2 PRO 1 11.338 -8.397 2.875
10 HD3 PRO 1 HD1 PRO 1 12.718 -8.191 1.775
11 HA PRO 2 HA PRO 2 8.903 -3.102 4.704
12 HB2 PRO 2 HB2 PRO 2 7.250 -1.483 3.003
13 HB3 PRO 2 HB1 PRO 2 8.719 -1.005 3.865
14 HG2 PRO 2 HG2 PRO 2 8.493 -1.161 1.137
15 HG3 PRO 2 HG1 PRO 2 10.015 -1.220 2.042
16 HD2 PRO 2 HD2 PRO 2 8.453 -3.449 0.837
17 HD3 PRO 2 HD1 PRO 2 10.209 -3.240 0.979
18 H THR 3 HN THR 3 6.585 -2.487 5.345
19 HA THR 3 HA THR 3 4.987 -4.804 5.220
20 HB THR 3 HB THR 3 3.250 -3.245 6.303
21 HG1 THR 3 HG1 THR 3 3.769 -1.199 6.128
22 HG21 THR 3 HG21 THR 3 4.455 -3.254 8.443
23 HG22 THR 3 HG22 THR 3 5.958 -3.600 7.588
24 HG23 THR 3 HG23 THR 3 4.648 -4.782 7.583
25 H LYS 4 HN LYS 4 4.220 -5.382 3.245
26 HA LYS 4 HA LYS 4 3.157 -3.420 1.441
27 HB2 LYS 4 HB2 LYS 4 2.623 -5.385 0.007
28 HB3 LYS 4 HB1 LYS 4 4.318 -5.165 0.400
29 HG2 LYS 4 HG2 LYS 4 4.080 -6.901 2.151
30 HG3 LYS 4 HG1 LYS 4 2.428 -7.177 1.584
31 HD2 LYS 4 HD2 LYS 4 3.338 -7.584 -0.676
32 HD3 LYS 4 HD1 LYS 4 4.969 -7.468 -0.009
33 HE2 LYS 4 HE2 LYS 4 2.883 -9.466 0.867
34 HE3 LYS 4 HE1 LYS 4 4.193 -9.807 -0.261
35 HZ1 LYS 4 HZ1 LYS 4 5.772 -9.217 1.507
36 HZ2 LYS 4 HZ2 LYS 4 4.797 -10.532 1.933
37 HZ3 LYS 4 HZ3 LYS 4 4.483 -9.004 2.582
38 HA PRO 5 HA PRO 5 -0.865 -3.577 3.225
39 HB2 PRO 5 HB2 PRO 5 -1.875 -2.033 0.995
40 HB3 PRO 5 HB1 PRO 5 -1.549 -1.496 2.649
41 HG2 PRO 5 HG2 PRO 5 -0.131 -0.667 0.488
42 HG3 PRO 5 HG1 PRO 5 0.515 -0.728 2.140
43 HD2 PRO 5 HD2 PRO 5 0.923 -2.640 -0.117
44 HD3 PRO 5 HD1 PRO 5 2.075 -2.065 1.106
45 H THR 6 HN THR 6 -2.971 -4.357 2.838
46 HA THR 6 HA THR 6 -3.118 -6.582 1.100
47 HB THR 6 HB THR 6 -4.385 -6.570 3.170
48 HG1 THR 6 HG1 THR 6 -5.423 -7.879 1.792
49 HG21 THR 6 HG21 THR 6 -4.887 -4.181 3.312
50 HG22 THR 6 HG22 THR 6 -6.355 -5.145 3.475
51 HG23 THR 6 HG23 THR 6 -5.999 -4.329 1.953
52 H LYS 7 HN LYS 7 -4.177 -6.868 -0.810
53 HA LYS 7 HA LYS 7 -4.450 -4.514 -2.434
54 HB2 LYS 7 HB2 LYS 7 -4.967 -7.408 -3.130
55 HB3 LYS 7 HB1 LYS 7 -4.755 -6.081 -4.267
56 HG2 LYS 7 HG2 LYS 7 -2.664 -7.120 -2.363
57 HG3 LYS 7 HG1 LYS 7 -2.741 -7.440 -4.098
58 HD2 LYS 7 HD2 LYS 7 -2.477 -5.068 -4.557
59 HD3 LYS 7 HD1 LYS 7 -2.450 -4.719 -2.833
60 HE2 LYS 7 HE2 LYS 7 -0.465 -6.542 -4.162
61 HE3 LYS 7 HE1 LYS 7 -0.204 -4.808 -3.993
62 HZ1 LYS 7 HZ1 LYS 7 -0.624 -6.727 -1.765
63 HZ2 LYS 7 HZ2 LYS 7 -0.394 -5.060 -1.590
64 HZ3 LYS 7 HZ3 LYS 7 0.850 -6.027 -2.206
65 HA PRO 8 HA PRO 8 -8.861 -4.362 -1.775
66 HB2 PRO 8 HB2 PRO 8 -9.112 -2.137 -3.515
67 HB3 PRO 8 HB1 PRO 8 -8.991 -2.105 -1.750
68 HG2 PRO 8 HG2 PRO 8 -7.102 -1.125 -3.541
69 HG3 PRO 8 HG1 PRO 8 -6.860 -1.423 -1.811
70 HD2 PRO 8 HD2 PRO 8 -6.017 -3.053 -4.138
71 HD3 PRO 8 HD1 PRO 8 -5.278 -2.889 -2.532
72 H GLY 9 HN GLY 9 -9.429 -6.238 -2.899
73 HA2 GLY 9 HA2 GLY 9 -9.909 -5.971 -5.776
74 HA3 GLY 9 HA1 GLY 9 -9.979 -7.464 -4.858
75 H ASP 10 HN ASP 10 -11.703 -7.548 -3.203
76 HA ASP 10 HA ASP 10 -14.192 -6.426 -4.237
77 HB2 ASP 10 HB2 ASP 10 -14.243 -8.799 -3.709
78 HB3 ASP 10 HB1 ASP 10 -13.665 -8.482 -2.077
79 H ASN 11 HN ASN 11 -11.886 -5.974 -1.809
80 HA ASN 11 HA ASN 11 -13.640 -4.391 -0.102
81 HB2 ASN 11 HB2 ASN 11 -10.751 -5.237 0.164
82 HB3 ASN 11 HB1 ASN 11 -11.552 -4.160 1.305
83 HD21 ASN 11 HD21 ASN 11 -13.098 -4.977 2.691
84 HD22 ASN 11 HD22 ASN 11 -13.311 -6.675 2.939
85 H ALA 12 HN ALA 12 -12.803 -3.685 -2.870
86 HA ALA 12 HA ALA 12 -10.905 -1.560 -2.697
87 HB1 ALA 12 HB1 ALA 12 -11.155 -2.905 -4.705
88 HB2 ALA 12 HB2 ALA 12 -11.436 -1.197 -5.044
89 HB3 ALA 12 HB3 ALA 12 -12.801 -2.305 -4.906
90 H THR 13 HN THR 13 -13.452 -1.421 -1.105
91 HA THR 13 HA THR 13 -15.078 0.671 -2.022
92 HB THR 13 HB THR 13 -15.484 1.054 0.477
93 HG1 THR 13 HG1 THR 13 -14.516 -0.303 1.894
94 HG21 THR 13 HG21 THR 13 -15.894 -1.702 -0.679
95 HG22 THR 13 HG22 THR 13 -16.960 -0.311 -0.879
96 HG23 THR 13 HG23 THR 13 -16.749 -1.038 0.712
97 HA PRO 14 HA PRO 14 -12.677 4.363 -1.881
98 HB2 PRO 14 HB2 PRO 14 -14.868 5.449 -0.159
99 HB3 PRO 14 HB1 PRO 14 -14.153 6.123 -1.635
100 HG2 PRO 14 HG2 PRO 14 -16.534 4.976 -1.693
101 HG3 PRO 14 HG1 PRO 14 -15.378 4.773 -3.025
102 HD2 PRO 14 HD2 PRO 14 -16.178 2.837 -0.922
103 HD3 PRO 14 HD1 PRO 14 -15.678 2.551 -2.597
104 H GLU 15 HN GLU 15 -14.134 3.256 1.143
105 HA GLU 15 HA GLU 15 -12.518 4.749 2.901
106 HB2 GLU 15 HB2 GLU 15 -14.096 2.221 3.210
107 HB3 GLU 15 HB1 GLU 15 -13.166 2.892 4.539
108 HG2 GLU 15 HG2 GLU 15 -15.371 4.293 3.051
109 HG3 GLU 15 HG1 GLU 15 -15.500 3.558 4.647
110 H LYS 16 HN LYS 16 -12.234 1.359 1.844
111 HA LYS 16 HA LYS 16 -9.787 0.972 3.284
112 HB2 LYS 16 HB2 LYS 16 -11.484 -0.824 2.743
113 HB3 LYS 16 HB1 LYS 16 -10.928 -0.752 1.079
114 HG2 LYS 16 HG2 LYS 16 -9.860 -2.597 2.145
115 HG3 LYS 16 HG1 LYS 16 -8.646 -1.342 1.882
116 HD2 LYS 16 HD2 LYS 16 -8.837 -0.639 4.199
117 HD3 LYS 16 HD1 LYS 16 -10.114 -1.824 4.474
118 HE2 LYS 16 HE2 LYS 16 -8.495 -3.618 3.902
119 HE3 LYS 16 HE1 LYS 16 -7.236 -2.389 3.780
120 HZ1 LYS 16 HZ1 LYS 16 -7.650 -1.816 6.104
121 HZ2 LYS 16 HZ2 LYS 16 -7.185 -3.434 5.935
122 HZ3 LYS 16 HZ3 LYS 16 -8.807 -3.045 6.211
123 H LEU 17 HN LEU 17 -10.714 1.719 0.005
124 HA LEU 17 HA LEU 17 -8.258 1.326 -1.264
125 HB2 LEU 17 HB2 LEU 17 -10.414 1.628 -2.409
126 HB3 LEU 17 HB1 LEU 17 -10.455 3.297 -1.886
127 HG LEU 17 HG LEU 17 -8.436 3.746 -3.261
128 HD11 LEU 17 HD11 LEU 17 -7.913 2.030 -5.027
129 HD12 LEU 17 HD12 LEU 17 -8.821 0.868 -4.057
130 HD13 LEU 17 HD13 LEU 17 -7.374 1.630 -3.399
131 HD21 LEU 17 HD21 LEU 17 -10.784 2.543 -4.715
132 HD22 LEU 17 HD22 LEU 17 -9.598 3.647 -5.410
133 HD23 LEU 17 HD23 LEU 17 -10.663 4.197 -4.117
134 H ALA 18 HN ALA 18 -9.599 4.156 0.395
135 HA ALA 18 HA ALA 18 -7.486 5.932 -0.231
136 HB1 ALA 18 HB1 ALA 18 -8.337 7.303 1.604
137 HB2 ALA 18 HB2 ALA 18 -9.339 5.958 2.152
138 HB3 ALA 18 HB3 ALA 18 -9.653 6.713 0.590
139 H LYS 19 HN LYS 19 -8.042 3.717 2.473
140 HA LYS 19 HA LYS 19 -5.743 4.424 3.948
141 HB2 LYS 19 HB2 LYS 19 -7.567 3.139 4.943
142 HB3 LYS 19 HB1 LYS 19 -7.252 1.803 3.847
143 HG2 LYS 19 HG2 LYS 19 -6.361 1.340 6.050
144 HG3 LYS 19 HG1 LYS 19 -5.058 1.478 4.869
145 HD2 LYS 19 HD2 LYS 19 -4.655 3.790 5.609
146 HD3 LYS 19 HD1 LYS 19 -5.933 3.615 6.813
147 HE2 LYS 19 HE2 LYS 19 -3.780 3.286 7.858
148 HE3 LYS 19 HE1 LYS 19 -4.670 1.766 7.842
149 HZ1 LYS 19 HZ1 LYS 19 -2.369 1.435 7.223
150 HZ2 LYS 19 HZ2 LYS 19 -2.515 2.533 5.947
151 HZ3 LYS 19 HZ3 LYS 19 -3.379 1.078 5.917
152 HN1 0A1 20 HN 0A1 20 -6.332 2.091 1.380
153 HA 0A1 20 HA 0A1 20 -3.817 0.842 1.372
154 HBC1 0A1 20 HB1 0A1 20 -5.724 1.342 -0.932
155 HBC2 0A1 20 HB2 0A1 20 -5.757 -0.045 0.149
156 HD1 0A1 20 HD1 0A1 20 -4.661 1.100 -2.978
157 HD2 0A1 20 HD2 0A1 20 -3.499 -1.402 0.250
158 HE1 0A1 20 HE1 0A1 20 -3.137 -0.107 -4.475
159 HE2 0A1 20 HE2 0A1 20 -1.969 -2.624 -1.231
160 HMC1 0A1 20 HM1 0A1 20 -1.879 -3.121 -5.565
161 HMC2 0A1 20 HM2 0A1 20 -1.590 -1.384 -5.695
162 HMC3 0A1 20 HM3 0A1 20 -3.141 -1.972 -5.107
163 H GLN 21 HN GLN 21 -5.043 3.647 -0.417
164 HA GLN 21 HA GLN 21 -2.728 4.199 -1.905
165 HB2 GLN 21 HB2 GLN 21 -4.880 6.063 -0.893
166 HB3 GLN 21 HB1 GLN 21 -3.663 6.511 -2.074
167 HG2 GLN 21 HG2 GLN 21 -5.805 4.427 -2.380
168 HG3 GLN 21 HG1 GLN 21 -5.727 5.992 -3.184
169 HE21 GLN 21 HE21 GLN 21 -5.902 3.347 -4.346
170 HE22 GLN 21 HE22 GLN 21 -4.519 3.163 -5.366
171 H ALA 22 HN ALA 22 -3.800 5.377 1.248
172 HA ALA 22 HA ALA 22 -1.640 7.176 1.612
173 HB1 ALA 22 HB1 ALA 22 -3.766 7.423 2.787
174 HB2 ALA 22 HB2 ALA 22 -2.414 7.343 3.917
175 HB3 ALA 22 HB3 ALA 22 -3.450 5.935 3.679
176 H ASP 23 HN ASP 23 -2.030 3.779 2.221
177 HA ASP 23 HA ASP 23 0.231 3.619 4.010
178 HB2 ASP 23 HB2 ASP 23 -1.881 2.088 3.982
179 HB3 ASP 23 HB1 ASP 23 -1.039 1.237 2.691
180 H LEU 24 HN LEU 24 -0.447 3.237 0.631
181 HA LEU 24 HA LEU 24 1.907 1.939 -0.184
182 HB2 LEU 24 HB2 LEU 24 0.130 3.915 -1.590
183 HB3 LEU 24 HB1 LEU 24 1.498 3.146 -2.370
184 HG LEU 24 HG LEU 24 -0.900 1.710 -1.231
185 HD11 LEU 24 HD11 LEU 24 -0.073 2.255 -4.074
186 HD12 LEU 24 HD12 LEU 24 -1.428 2.997 -3.226
187 HD13 LEU 24 HD13 LEU 24 -1.442 1.267 -3.569
188 HD21 LEU 24 HD21 LEU 24 0.053 -0.252 -2.380
189 HD22 LEU 24 HD22 LEU 24 1.092 0.337 -1.083
190 HD23 LEU 24 HD23 LEU 24 1.493 0.693 -2.764
191 H ALA 25 HN ALA 25 1.253 5.219 0.745
192 HA ALA 25 HA ALA 25 3.528 6.476 -0.312
193 HB1 ALA 25 HB1 ALA 25 1.648 7.741 0.554
194 HB2 ALA 25 HB2 ALA 25 3.121 8.195 1.413
195 HB3 ALA 25 HB3 ALA 25 1.949 7.117 2.175
196 H LYS 26 HN LYS 26 3.049 4.417 2.389
197 HA LYS 26 HA LYS 26 5.652 4.926 3.567
198 HB2 LYS 26 HB2 LYS 26 3.562 2.825 4.187
199 HB3 LYS 26 HB1 LYS 26 4.980 3.179 5.159
200 HG2 LYS 26 HG2 LYS 26 4.106 5.141 5.971
201 HG3 LYS 26 HG1 LYS 26 3.032 5.356 4.588
202 HD2 LYS 26 HD2 LYS 26 1.826 4.748 6.654
203 HD3 LYS 26 HD1 LYS 26 1.606 3.573 5.361
204 HE2 LYS 26 HE2 LYS 26 3.393 2.190 6.405
205 HE3 LYS 26 HE1 LYS 26 3.426 3.329 7.750
206 HZ1 LYS 26 HZ1 LYS 26 1.029 1.797 6.891
207 HZ2 LYS 26 HZ2 LYS 26 1.152 2.802 8.251
208 HZ3 LYS 26 HZ3 LYS 26 2.039 1.364 8.179
209 HN1 0A1 27 HN 0A1 27 3.916 2.234 2.064
210 HA 0A1 27 HA 0A1 27 6.011 0.386 2.083
211 HBC1 0A1 27 HB1 0A1 27 3.577 0.579 0.304
212 HBC2 0A1 27 HB2 0A1 27 3.728 -0.335 1.799
213 HD1 0A1 27 HD1 0A1 27 3.762 -0.593 -1.680
214 HD2 0A1 27 HD2 0A1 27 5.737 -2.096 1.770
215 HE1 0A1 27 HE1 0A1 27 4.476 -2.550 -2.955
216 HE2 0A1 27 HE2 0A1 27 6.459 -4.070 0.504
217 HMC1 0A1 27 HM1 0A1 27 5.691 -3.645 -3.842
218 HMC2 0A1 27 HM2 0A1 27 4.326 -4.622 -3.301
219 HMC3 0A1 27 HM3 0A1 27 5.790 -5.411 -3.879
220 H GLN 28 HN GLN 28 4.817 2.343 -0.661
221 HA GLN 28 HA GLN 28 6.624 1.249 -2.520
222 HB2 GLN 28 HB2 GLN 28 5.114 3.862 -2.576
223 HB3 GLN 28 HB1 GLN 28 5.979 3.187 -3.949
224 HG2 GLN 28 HG2 GLN 28 4.510 1.283 -4.002
225 HG3 GLN 28 HG1 GLN 28 3.707 1.817 -2.526
226 HE21 GLN 28 HE21 GLN 28 2.626 1.317 -5.206
227 HE22 GLN 28 HE22 GLN 28 1.850 2.788 -5.677
228 H LYS 29 HN LYS 29 6.977 3.807 -0.214
229 HA LYS 29 HA LYS 29 9.103 5.203 -1.383
230 HB2 LYS 29 HB2 LYS 29 7.736 6.006 0.529
231 HB3 LYS 29 HB1 LYS 29 8.503 4.799 1.553
232 HG2 LYS 29 HG2 LYS 29 10.667 5.840 1.150
233 HG3 LYS 29 HG1 LYS 29 9.887 7.055 0.141
234 HD2 LYS 29 HD2 LYS 29 8.548 7.774 2.076
235 HD3 LYS 29 HD1 LYS 29 9.387 6.590 3.079
236 HE2 LYS 29 HE2 LYS 29 10.347 8.808 3.374
237 HE3 LYS 29 HE1 LYS 29 11.512 7.715 2.629
238 HZ1 LYS 29 HZ1 LYS 29 10.989 8.681 0.478
239 HZ2 LYS 29 HZ2 LYS 29 11.513 9.873 1.555
240 HZ3 LYS 29 HZ3 LYS 29 9.867 9.728 1.192
241 H ASP 30 HN ASP 30 9.271 2.909 1.354
242 HA ASP 30 HA ASP 30 12.075 2.553 1.111
243 HB2 ASP 30 HB2 ASP 30 10.876 2.163 3.229
244 HB3 ASP 30 HB1 ASP 30 10.052 0.784 2.509
245 H LEU 31 HN LEU 31 9.314 0.934 -0.270
246 HA LEU 31 HA LEU 31 10.532 -1.440 -1.099
247 HB2 LEU 31 HB2 LEU 31 8.077 -0.922 -1.066
248 HB3 LEU 31 HB1 LEU 31 8.310 0.075 -2.475
249 HG LEU 31 HG LEU 31 7.306 -2.228 -2.818
250 HD11 LEU 31 HD11 LEU 31 8.115 -0.891 -4.648
251 HD12 LEU 31 HD12 LEU 31 8.499 -2.591 -4.911
252 HD13 LEU 31 HD13 LEU 31 9.757 -1.474 -4.381
253 HD21 LEU 31 HD21 LEU 31 8.717 -4.128 -2.902
254 HD22 LEU 31 HD22 LEU 31 8.937 -3.388 -1.316
255 HD23 LEU 31 HD23 LEU 31 10.154 -3.163 -2.576
256 H ALA 32 HN ALA 32 10.149 1.666 -2.782
257 HA ALA 32 HA ALA 32 11.474 0.882 -5.155
258 HB1 ALA 32 HB1 ALA 32 9.989 2.821 -5.055
259 HB2 ALA 32 HB2 ALA 32 11.582 3.258 -5.673
260 HB3 ALA 32 HB3 ALA 32 11.141 3.650 -4.011
261 H ASP 33 HN ASP 33 12.600 2.224 -2.116
262 HA ASP 33 HA ASP 33 15.256 2.755 -3.022
263 HB2 ASP 33 HB2 ASP 33 14.351 3.932 -1.087
264 HB3 ASP 33 HB1 ASP 33 14.167 2.411 -0.220
265 HN1 0A1 34 HN 0A1 34 13.674 0.089 -1.378
266 HA 0A1 34 HA 0A1 34 15.932 -1.468 -0.806
267 HBC1 0A1 34 HB1 0A1 34 13.107 -2.346 -1.395
268 HBC2 0A1 34 HB2 0A1 34 13.708 -1.840 0.175
269 HD1 0A1 34 HD1 0A1 34 12.893 -4.607 -1.728
270 HD2 0A1 34 HD2 0A1 34 15.918 -3.212 0.913
271 HE1 0A1 34 HE1 0A1 34 13.503 -6.929 -1.215
272 HE2 0A1 34 HE2 0A1 34 16.540 -5.524 1.437
273 HMC1 0A1 34 HM1 0A1 34 17.176 -8.735 0.565
274 HMC2 0A1 34 HM2 0A1 34 16.756 -7.758 1.975
275 HMC3 0A1 34 HM3 0A1 34 17.323 -6.977 0.503
276 HN1 NH2 35 HN1 NH2 35 14.286 -1.424 -3.020
277 HN2 NH2 35 HN2 NH2 35 14.234 -1.871 -4.689
Start of MODEL 14
1 H1 ACE 0 HA1 ACE 0 12.526 -9.658 2.656
2 H2 ACE 0 HA2 ACE 0 12.675 -9.846 0.910
3 H3 ACE 0 HA3 ACE 0 11.152 -10.268 1.686
4 HA PRO 1 HA PRO 1 10.306 -6.015 0.221
5 HB2 PRO 1 HB2 PRO 1 7.562 -7.064 0.566
6 HB3 PRO 1 HB1 PRO 1 8.290 -6.275 -0.842
7 HG2 PRO 1 HG2 PRO 1 7.722 -8.878 -0.828
8 HG3 PRO 1 HG1 PRO 1 9.138 -8.226 -1.678
9 HD2 PRO 1 HD2 PRO 1 9.004 -9.666 0.930
10 HD3 PRO 1 HD1 PRO 1 10.231 -9.754 -0.350
11 HA PRO 2 HA PRO 2 9.091 -4.419 4.251
12 HB2 PRO 2 HB2 PRO 2 7.412 -2.414 2.915
13 HB3 PRO 2 HB1 PRO 2 8.883 -2.178 3.874
14 HG2 PRO 2 HG2 PRO 2 8.822 -1.773 1.225
15 HG3 PRO 2 HG1 PRO 2 10.263 -2.359 2.076
16 HD2 PRO 2 HD2 PRO 2 8.294 -3.886 0.435
17 HD3 PRO 2 HD1 PRO 2 10.058 -4.060 0.538
18 H THR 3 HN THR 3 6.981 -3.719 5.400
19 HA THR 3 HA THR 3 5.037 -5.699 5.230
20 HB THR 3 HB THR 3 3.583 -3.971 6.468
21 HG1 THR 3 HG1 THR 3 4.862 -2.164 5.634
22 HG21 THR 3 HG21 THR 3 4.822 -5.731 7.616
23 HG22 THR 3 HG22 THR 3 4.885 -4.226 8.534
24 HG23 THR 3 HG23 THR 3 6.279 -4.739 7.584
25 H LYS 4 HN LYS 4 3.902 -6.099 3.426
26 HA LYS 4 HA LYS 4 3.240 -3.904 1.667
27 HB2 LYS 4 HB2 LYS 4 2.504 -5.697 0.106
28 HB3 LYS 4 HB1 LYS 4 4.197 -5.760 0.564
29 HG2 LYS 4 HG2 LYS 4 3.523 -7.486 2.281
30 HG3 LYS 4 HG1 LYS 4 1.961 -7.541 1.459
31 HD2 LYS 4 HD2 LYS 4 3.065 -8.119 -0.628
32 HD3 LYS 4 HD1 LYS 4 4.636 -8.010 0.167
33 HE2 LYS 4 HE2 LYS 4 3.995 -9.843 1.658
34 HE3 LYS 4 HE1 LYS 4 2.432 -9.953 0.851
35 HZ1 LYS 4 HZ1 LYS 4 3.594 -10.501 -1.206
36 HZ2 LYS 4 HZ2 LYS 4 3.940 -11.618 0.014
37 HZ3 LYS 4 HZ3 LYS 4 5.082 -10.442 -0.399
38 HA PRO 5 HA PRO 5 -0.906 -3.737 3.123
39 HB2 PRO 5 HB2 PRO 5 -1.853 -2.018 1.214
40 HB3 PRO 5 HB1 PRO 5 -0.876 -1.504 2.596
41 HG2 PRO 5 HG2 PRO 5 -0.141 -1.705 -0.225
42 HG3 PRO 5 HG1 PRO 5 0.599 -0.758 1.075
43 HD2 PRO 5 HD2 PRO 5 1.545 -3.183 -0.029
44 HD3 PRO 5 HD1 PRO 5 2.191 -2.301 1.365
45 H THR 6 HN THR 6 -2.808 -4.780 2.717
46 HA THR 6 HA THR 6 -2.817 -6.784 0.745
47 HB THR 6 HB THR 6 -4.056 -7.044 2.836
48 HG1 THR 6 HG1 THR 6 -4.791 -8.347 1.196
49 HG21 THR 6 HG21 THR 6 -4.893 -4.776 3.128
50 HG22 THR 6 HG22 THR 6 -6.226 -5.927 3.155
51 HG23 THR 6 HG23 THR 6 -5.927 -4.959 1.712
52 H LYS 7 HN LYS 7 -3.834 -6.984 -1.172
53 HA LYS 7 HA LYS 7 -4.227 -4.574 -2.649
54 HB2 LYS 7 HB2 LYS 7 -4.798 -7.421 -3.487
55 HB3 LYS 7 HB1 LYS 7 -4.622 -6.037 -4.553
56 HG2 LYS 7 HG2 LYS 7 -2.464 -7.227 -2.825
57 HG3 LYS 7 HG1 LYS 7 -2.627 -7.420 -4.571
58 HD2 LYS 7 HD2 LYS 7 -2.360 -4.981 -4.833
59 HD3 LYS 7 HD1 LYS 7 -2.130 -4.835 -3.091
60 HE2 LYS 7 HE2 LYS 7 0.013 -4.841 -4.269
61 HE3 LYS 7 HE1 LYS 7 -0.147 -6.249 -3.221
62 HZ1 LYS 7 HZ1 LYS 7 0.766 -6.873 -5.349
63 HZ2 LYS 7 HZ2 LYS 7 -0.552 -6.204 -6.163
64 HZ3 LYS 7 HZ3 LYS 7 -0.768 -7.558 -5.174
65 HA PRO 8 HA PRO 8 -8.565 -4.257 -1.801
66 HB2 PRO 8 HB2 PRO 8 -9.097 -2.162 -3.425
67 HB3 PRO 8 HB1 PRO 8 -8.218 -1.975 -1.895
68 HG2 PRO 8 HG2 PRO 8 -7.173 -2.062 -4.670
69 HG3 PRO 8 HG1 PRO 8 -6.657 -1.064 -3.299
70 HD2 PRO 8 HD2 PRO 8 -5.345 -3.323 -4.125
71 HD3 PRO 8 HD1 PRO 8 -5.281 -2.681 -2.474
72 H GLY 9 HN GLY 9 -9.182 -6.243 -2.744
73 HA2 GLY 9 HA2 GLY 9 -9.909 -6.173 -5.579
74 HA3 GLY 9 HA1 GLY 9 -9.878 -7.602 -4.562
75 H ASP 10 HN ASP 10 -11.464 -7.599 -2.774
76 HA ASP 10 HA ASP 10 -14.052 -6.674 -3.741
77 HB2 ASP 10 HB2 ASP 10 -13.941 -9.003 -3.056
78 HB3 ASP 10 HB1 ASP 10 -13.320 -8.537 -1.475
79 H ASN 11 HN ASN 11 -11.699 -5.988 -1.386
80 HA ASN 11 HA ASN 11 -13.511 -4.406 0.267
81 HB2 ASN 11 HB2 ASN 11 -10.565 -5.019 0.596
82 HB3 ASN 11 HB1 ASN 11 -11.540 -4.107 1.738
83 HD21 ASN 11 HD21 ASN 11 -13.881 -5.832 1.360
84 HD22 ASN 11 HD22 ASN 11 -13.515 -7.298 2.197
85 H ALA 12 HN ALA 12 -12.720 -3.737 -2.516
86 HA ALA 12 HA ALA 12 -10.828 -1.596 -2.418
87 HB1 ALA 12 HB1 ALA 12 -11.113 -3.029 -4.384
88 HB2 ALA 12 HB2 ALA 12 -11.339 -1.322 -4.771
89 HB3 ALA 12 HB3 ALA 12 -12.739 -2.381 -4.603
90 H THR 13 HN THR 13 -13.368 -1.383 -0.808
91 HA THR 13 HA THR 13 -15.012 0.636 -1.893
92 HB THR 13 HB THR 13 -15.570 1.073 0.566
93 HG1 THR 13 HG1 THR 13 -14.795 -0.584 1.993
94 HG21 THR 13 HG21 THR 13 -16.806 -1.032 0.797
95 HG22 THR 13 HG22 THR 13 -15.842 -1.737 -0.501
96 HG23 THR 13 HG23 THR 13 -16.925 -0.386 -0.839
97 HA PRO 14 HA PRO 14 -12.614 4.343 -1.703
98 HB2 PRO 14 HB2 PRO 14 -14.944 5.522 -0.252
99 HB3 PRO 14 HB1 PRO 14 -14.111 6.103 -1.707
100 HG2 PRO 14 HG2 PRO 14 -16.486 4.955 -1.881
101 HG3 PRO 14 HG1 PRO 14 -15.229 4.661 -3.100
102 HD2 PRO 14 HD2 PRO 14 -16.189 2.884 -0.918
103 HD3 PRO 14 HD1 PRO 14 -15.608 2.471 -2.543
104 H GLU 15 HN GLU 15 -14.306 3.282 1.186
105 HA GLU 15 HA GLU 15 -12.975 4.851 3.081
106 HB2 GLU 15 HB2 GLU 15 -14.141 2.092 3.393
107 HB3 GLU 15 HB1 GLU 15 -13.706 3.163 4.707
108 HG2 GLU 15 HG2 GLU 15 -15.991 3.428 4.545
109 HG3 GLU 15 HG1 GLU 15 -15.368 4.806 3.646
110 H LYS 16 HN LYS 16 -12.234 1.635 1.791
111 HA LYS 16 HA LYS 16 -9.861 1.476 3.470
112 HB2 LYS 16 HB2 LYS 16 -11.439 -0.480 3.034
113 HB3 LYS 16 HB1 LYS 16 -10.743 -0.546 1.424
114 HG2 LYS 16 HG2 LYS 16 -8.535 -0.917 2.368
115 HG3 LYS 16 HG1 LYS 16 -9.202 -0.808 3.996
116 HD2 LYS 16 HD2 LYS 16 -10.667 -2.751 3.441
117 HD3 LYS 16 HD1 LYS 16 -9.795 -2.903 1.915
118 HE2 LYS 16 HE2 LYS 16 -8.921 -4.438 3.612
119 HE3 LYS 16 HE1 LYS 16 -7.711 -3.251 3.122
120 HZ1 LYS 16 HZ1 LYS 16 -8.087 -2.016 5.107
121 HZ2 LYS 16 HZ2 LYS 16 -7.838 -3.628 5.552
122 HZ3 LYS 16 HZ3 LYS 16 -9.401 -2.988 5.545
123 H LEU 17 HN LEU 17 -10.746 1.907 0.113
124 HA LEU 17 HA LEU 17 -8.293 1.335 -1.069
125 HB2 LEU 17 HB2 LEU 17 -10.409 1.591 -2.290
126 HB3 LEU 17 HB1 LEU 17 -10.399 3.307 -1.946
127 HG LEU 17 HG LEU 17 -8.324 3.530 -3.297
128 HD11 LEU 17 HD11 LEU 17 -7.850 1.621 -4.872
129 HD12 LEU 17 HD12 LEU 17 -8.814 0.608 -3.798
130 HD13 LEU 17 HD13 LEU 17 -7.346 1.382 -3.203
131 HD21 LEU 17 HD21 LEU 17 -9.436 3.263 -5.459
132 HD22 LEU 17 HD22 LEU 17 -10.501 3.997 -4.259
133 HD23 LEU 17 HD23 LEU 17 -10.692 2.297 -4.687
134 H ALA 18 HN ALA 18 -9.521 4.356 0.300
135 HA ALA 18 HA ALA 18 -7.331 5.968 -0.471
136 HB1 ALA 18 HB1 ALA 18 -9.167 6.308 1.896
137 HB2 ALA 18 HB2 ALA 18 -9.487 6.887 0.262
138 HB3 ALA 18 HB3 ALA 18 -8.139 7.552 1.187
139 H LYS 19 HN LYS 19 -7.950 3.948 2.352
140 HA LYS 19 HA LYS 19 -5.641 4.672 3.813
141 HB2 LYS 19 HB2 LYS 19 -7.489 3.485 4.872
142 HB3 LYS 19 HB1 LYS 19 -7.237 2.101 3.820
143 HG2 LYS 19 HG2 LYS 19 -6.337 1.638 6.002
144 HG3 LYS 19 HG1 LYS 19 -5.019 1.760 4.836
145 HD2 LYS 19 HD2 LYS 19 -4.640 4.092 5.575
146 HD3 LYS 19 HD1 LYS 19 -5.892 3.880 6.799
147 HE2 LYS 19 HE2 LYS 19 -3.735 3.563 7.817
148 HE3 LYS 19 HE1 LYS 19 -4.577 2.016 7.759
149 HZ1 LYS 19 HZ1 LYS 19 -2.470 2.915 5.865
150 HZ2 LYS 19 HZ2 LYS 19 -3.278 1.429 5.803
151 HZ3 LYS 19 HZ3 LYS 19 -2.266 1.785 7.108
152 HN1 0A1 20 HN 0A1 20 -6.302 2.162 1.427
153 HA 0A1 20 HA 0A1 20 -3.795 0.905 1.432
154 HBC1 0A1 20 HB1 0A1 20 -5.875 1.241 -0.736
155 HBC2 0A1 20 HB2 0A1 20 -5.676 -0.131 0.344
156 HD1 0A1 20 HD1 0A1 20 -5.037 1.082 -2.878
157 HD2 0A1 20 HD2 0A1 20 -3.334 -1.346 0.163
158 HE1 0A1 20 HE1 0A1 20 -3.646 -0.032 -4.562
159 HE2 0A1 20 HE2 0A1 20 -1.930 -2.477 -1.509
160 HMC1 0A1 20 HM1 0A1 20 -2.392 -2.973 -5.831
161 HMC2 0A1 20 HM2 0A1 20 -2.222 -1.223 -5.987
162 HMC3 0A1 20 HM3 0A1 20 -3.644 -1.896 -5.199
163 H GLN 21 HN GLN 21 -5.043 3.589 -0.527
164 HA GLN 21 HA GLN 21 -2.732 4.014 -2.065
165 HB2 GLN 21 HB2 GLN 21 -4.905 5.925 -1.209
166 HB3 GLN 21 HB1 GLN 21 -3.672 6.313 -2.396
167 HG2 GLN 21 HG2 GLN 21 -5.731 4.137 -2.611
168 HG3 GLN 21 HG1 GLN 21 -5.742 5.675 -3.470
169 HE21 GLN 21 HE21 GLN 21 -5.733 2.951 -4.499
170 HE22 GLN 21 HE22 GLN 21 -4.342 2.825 -5.518
171 H ALA 22 HN ALA 22 -3.815 5.500 0.963
172 HA ALA 22 HA ALA 22 -1.624 7.254 1.239
173 HB1 ALA 22 HB1 ALA 22 -2.346 7.512 3.549
174 HB2 ALA 22 HB2 ALA 22 -3.381 6.092 3.396
175 HB3 ALA 22 HB3 ALA 22 -3.726 7.542 2.453
176 H ASP 23 HN ASP 23 -2.118 3.914 2.185
177 HA ASP 23 HA ASP 23 0.228 3.744 3.810
178 HB2 ASP 23 HB2 ASP 23 -1.810 2.227 3.951
179 HB3 ASP 23 HB1 ASP 23 -1.213 1.438 2.496
180 H LEU 24 HN LEU 24 -0.511 3.279 0.428
181 HA LEU 24 HA LEU 24 1.868 1.991 -0.339
182 HB2 LEU 24 HB2 LEU 24 0.000 3.791 -1.855
183 HB3 LEU 24 HB1 LEU 24 1.410 3.053 -2.593
184 HG LEU 24 HG LEU 24 -0.888 1.538 -1.355
185 HD11 LEU 24 HD11 LEU 24 -1.443 0.948 -3.652
186 HD12 LEU 24 HD12 LEU 24 -0.138 1.977 -4.237
187 HD13 LEU 24 HD13 LEU 24 -1.519 2.693 -3.409
188 HD21 LEU 24 HD21 LEU 24 1.550 0.615 -2.876
189 HD22 LEU 24 HD22 LEU 24 0.184 -0.409 -2.434
190 HD23 LEU 24 HD23 LEU 24 1.191 0.307 -1.176
191 H ALA 25 HN ALA 25 1.109 5.349 0.289
192 HA ALA 25 HA ALA 25 3.427 6.502 -0.803
193 HB1 ALA 25 HB1 ALA 25 1.832 7.424 1.584
194 HB2 ALA 25 HB2 ALA 25 1.490 7.823 -0.098
195 HB3 ALA 25 HB3 ALA 25 2.973 8.400 0.659
196 H LYS 26 HN LYS 26 2.831 4.732 2.071
197 HA LYS 26 HA LYS 26 5.402 5.331 3.274
198 HB2 LYS 26 HB2 LYS 26 3.323 3.288 4.078
199 HB3 LYS 26 HB1 LYS 26 4.657 3.871 5.060
200 HG2 LYS 26 HG2 LYS 26 3.667 6.054 5.208
201 HG3 LYS 26 HG1 LYS 26 2.388 5.588 4.085
202 HD2 LYS 26 HD2 LYS 26 1.574 3.933 5.677
203 HD3 LYS 26 HD1 LYS 26 2.877 4.346 6.792
204 HE2 LYS 26 HE2 LYS 26 0.651 6.163 5.877
205 HE3 LYS 26 HE1 LYS 26 0.812 5.423 7.467
206 HZ1 LYS 26 HZ1 LYS 26 1.559 7.670 7.583
207 HZ2 LYS 26 HZ2 LYS 26 2.601 7.462 6.270
208 HZ3 LYS 26 HZ3 LYS 26 2.914 6.668 7.730
209 HN1 0A1 27 HN 0A1 27 3.682 2.619 1.818
210 HA 0A1 27 HA 0A1 27 5.672 0.675 2.109
211 HBC1 0A1 27 HB1 0A1 27 3.493 0.888 0.023
212 HBC2 0A1 27 HB2 0A1 27 3.348 0.119 1.601
213 HD1 0A1 27 HD1 0A1 27 4.863 -1.867 2.082
214 HD2 0A1 27 HD2 0A1 27 4.208 -0.360 -1.835
215 HE1 0A1 27 HE1 0A1 27 5.650 -3.998 1.143
216 HE2 0A1 27 HE2 0A1 27 4.982 -2.480 -2.788
217 HMC1 0A1 27 HM1 0A1 27 6.263 -3.775 -3.231
218 HMC2 0A1 27 HM2 0A1 27 4.675 -4.535 -3.109
219 HMC3 0A1 27 HM3 0A1 27 6.116 -5.539 -3.192
220 H GLN 28 HN GLN 28 4.858 2.644 -0.749
221 HA GLN 28 HA GLN 28 6.828 1.502 -2.408
222 HB2 GLN 28 HB2 GLN 28 5.436 4.178 -2.615
223 HB3 GLN 28 HB1 GLN 28 6.372 3.425 -3.900
224 HG2 GLN 28 HG2 GLN 28 4.817 1.628 -4.083
225 HG3 GLN 28 HG1 GLN 28 3.960 2.152 -2.635
226 HE21 GLN 28 HE21 GLN 28 2.947 1.712 -5.313
227 HE22 GLN 28 HE22 GLN 28 2.245 3.209 -5.819
228 H LYS 29 HN LYS 29 6.914 4.226 -0.196
229 HA LYS 29 HA LYS 29 9.368 5.311 -1.035
230 HB2 LYS 29 HB2 LYS 29 7.867 6.585 0.352
231 HB3 LYS 29 HB1 LYS 29 7.929 5.369 1.618
232 HG2 LYS 29 HG2 LYS 29 9.261 7.282 2.211
233 HG3 LYS 29 HG1 LYS 29 10.281 5.865 1.977
234 HD2 LYS 29 HD2 LYS 29 10.840 6.663 -0.282
235 HD3 LYS 29 HD1 LYS 29 9.852 8.099 -0.006
236 HE2 LYS 29 HE2 LYS 29 11.303 8.745 1.849
237 HE3 LYS 29 HE1 LYS 29 12.283 7.302 1.593
238 HZ1 LYS 29 HZ1 LYS 29 13.269 9.276 0.590
239 HZ2 LYS 29 HZ2 LYS 29 11.903 9.484 -0.384
240 HZ3 LYS 29 HZ3 LYS 29 12.881 8.121 -0.581
241 H ASP 30 HN ASP 30 8.572 3.120 1.660
242 HA ASP 30 HA ASP 30 11.255 2.612 2.401
243 HB2 ASP 30 HB2 ASP 30 9.153 2.187 3.779
244 HB3 ASP 30 HB1 ASP 30 8.941 0.720 2.829
245 H LEU 31 HN LEU 31 9.103 1.201 0.068
246 HA LEU 31 HA LEU 31 10.480 -1.162 -0.527
247 HB2 LEU 31 HB2 LEU 31 8.171 -0.565 -1.263
248 HB3 LEU 31 HB1 LEU 31 8.866 0.575 -2.395
249 HG LEU 31 HG LEU 31 10.069 -1.412 -3.437
250 HD11 LEU 31 HD11 LEU 31 8.100 -2.854 -1.681
251 HD12 LEU 31 HD12 LEU 31 9.855 -3.038 -1.708
252 HD13 LEU 31 HD13 LEU 31 8.890 -3.581 -3.079
253 HD21 LEU 31 HD21 LEU 31 8.102 -2.050 -4.736
254 HD22 LEU 31 HD22 LEU 31 8.171 -0.307 -4.479
255 HD23 LEU 31 HD23 LEU 31 7.060 -1.296 -3.530
256 H ALA 32 HN ALA 32 10.916 2.145 -1.613
257 HA ALA 32 HA ALA 32 12.720 1.638 -3.721
258 HB1 ALA 32 HB1 ALA 32 12.502 4.096 -1.986
259 HB2 ALA 32 HB2 ALA 32 11.563 3.778 -3.443
260 HB3 ALA 32 HB3 ALA 32 13.310 3.995 -3.550
261 H ASP 33 HN ASP 33 13.137 1.896 -0.260
262 HA ASP 33 HA ASP 33 15.990 2.075 -0.314
263 HB2 ASP 33 HB2 ASP 33 14.680 2.823 1.635
264 HB3 ASP 33 HB1 ASP 33 14.150 1.167 1.915
265 HN1 0A1 34 HN 0A1 34 13.673 -0.483 -0.486
266 HA 0A1 34 HA 0A1 34 15.497 -2.585 0.190
267 HBC1 0A1 34 HB1 0A1 34 12.785 -2.680 -1.123
268 HBC2 0A1 34 HB2 0A1 34 13.119 -2.893 0.590
269 HD1 0A1 34 HD1 0A1 34 12.344 -4.612 -2.302
270 HD2 0A1 34 HD2 0A1 34 15.010 -4.796 1.007
271 HE1 0A1 34 HE1 0A1 34 12.625 -7.024 -2.671
272 HE2 0A1 34 HE2 0A1 34 15.296 -7.207 0.657
273 HMC1 0A1 34 HM1 0A1 34 12.830 -10.208 -1.376
274 HMC2 0A1 34 HM2 0A1 34 13.120 -9.314 -2.871
275 HMC3 0A1 34 HM3 0A1 34 12.138 -8.601 -1.598
276 HN1 NH2 35 HN1 NH2 35 16.700 -2.687 -0.987
277 HN2 NH2 35 HN2 NH2 35 17.534 -3.022 -2.462
Start of MODEL 15
1 H1 ACE 0 HA1 ACE 0 13.578 -7.875 3.669
2 H2 ACE 0 HA2 ACE 0 14.911 -7.085 2.830
3 H3 ACE 0 HA3 ACE 0 13.811 -8.110 1.910
4 HA PRO 1 HA PRO 1 11.572 -4.491 0.831
5 HB2 PRO 1 HB2 PRO 1 9.124 -5.690 0.380
6 HB3 PRO 1 HB1 PRO 1 10.449 -5.635 -0.790
7 HG2 PRO 1 HG2 PRO 1 9.586 -7.847 0.977
8 HG3 PRO 1 HG1 PRO 1 10.253 -7.902 -0.665
9 HD2 PRO 1 HD2 PRO 1 11.712 -8.506 1.541
10 HD3 PRO 1 HD1 PRO 1 12.420 -7.816 0.067
11 HA PRO 2 HA PRO 2 9.462 -3.106 4.437
12 HB2 PRO 2 HB2 PRO 2 7.800 -1.239 3.331
13 HB3 PRO 2 HB1 PRO 2 9.543 -0.989 3.539
14 HG2 PRO 2 HG2 PRO 2 8.031 -1.769 1.100
15 HG3 PRO 2 HG1 PRO 2 9.397 -0.651 1.274
16 HD2 PRO 2 HD2 PRO 2 9.692 -3.170 0.352
17 HD3 PRO 2 HD1 PRO 2 10.953 -2.333 1.274
18 H THR 3 HN THR 3 7.196 -2.616 5.248
19 HA THR 3 HA THR 3 5.597 -4.909 5.001
20 HB THR 3 HB THR 3 3.889 -3.427 6.249
21 HG1 THR 3 HG1 THR 3 6.194 -1.757 6.448
22 HG21 THR 3 HG21 THR 3 6.624 -3.900 7.429
23 HG22 THR 3 HG22 THR 3 5.311 -5.076 7.356
24 HG23 THR 3 HG23 THR 3 5.141 -3.625 8.345
25 H LYS 4 HN LYS 4 4.514 -5.423 3.193
26 HA LYS 4 HA LYS 4 3.351 -3.307 1.572
27 HB2 LYS 4 HB2 LYS 4 2.985 -5.049 -0.094
28 HB3 LYS 4 HB1 LYS 4 4.662 -4.956 0.408
29 HG2 LYS 4 HG2 LYS 4 4.332 -6.913 1.836
30 HG3 LYS 4 HG1 LYS 4 2.651 -7.010 1.293
31 HD2 LYS 4 HD2 LYS 4 3.525 -7.101 -1.043
32 HD3 LYS 4 HD1 LYS 4 5.141 -7.289 -0.365
33 HE2 LYS 4 HE2 LYS 4 4.402 -9.319 0.802
34 HE3 LYS 4 HE1 LYS 4 2.807 -9.145 0.075
35 HZ1 LYS 4 HZ1 LYS 4 5.342 -9.531 -1.418
36 HZ2 LYS 4 HZ2 LYS 4 3.803 -9.392 -2.105
37 HZ3 LYS 4 HZ3 LYS 4 4.179 -10.725 -1.137
38 HA PRO 5 HA PRO 5 -0.641 -4.093 3.224
39 HB2 PRO 5 HB2 PRO 5 -2.075 -2.621 1.397
40 HB3 PRO 5 HB1 PRO 5 -1.147 -1.924 2.733
41 HG2 PRO 5 HG2 PRO 5 -0.618 -1.802 -0.103
42 HG3 PRO 5 HG1 PRO 5 0.150 -0.911 1.219
43 HD2 PRO 5 HD2 PRO 5 1.134 -3.210 -0.225
44 HD3 PRO 5 HD1 PRO 5 1.970 -2.198 0.964
45 H THR 6 HN THR 6 -2.952 -4.610 2.409
46 HA THR 6 HA THR 6 -2.748 -6.876 0.580
47 HB THR 6 HB THR 6 -3.866 -7.249 2.743
48 HG1 THR 6 HG1 THR 6 -4.557 -8.412 0.832
49 HG21 THR 6 HG21 THR 6 -4.806 -5.024 3.099
50 HG22 THR 6 HG22 THR 6 -6.066 -6.254 3.194
51 HG23 THR 6 HG23 THR 6 -5.910 -5.262 1.745
52 H LYS 7 HN LYS 7 -4.180 -7.122 -1.214
53 HA LYS 7 HA LYS 7 -4.663 -4.602 -2.539
54 HB2 LYS 7 HB2 LYS 7 -5.118 -7.420 -3.528
55 HB3 LYS 7 HB1 LYS 7 -5.199 -5.964 -4.508
56 HG2 LYS 7 HG2 LYS 7 -2.779 -7.194 -3.221
57 HG3 LYS 7 HG1 LYS 7 -3.103 -6.958 -4.939
58 HD2 LYS 7 HD2 LYS 7 -3.067 -4.497 -4.532
59 HD3 LYS 7 HD1 LYS 7 -2.549 -4.831 -2.879
60 HE2 LYS 7 HE2 LYS 7 -0.604 -6.086 -3.838
61 HE3 LYS 7 HE1 LYS 7 -1.088 -5.499 -5.428
62 HZ1 LYS 7 HZ1 LYS 7 0.454 -3.944 -4.782
63 HZ2 LYS 7 HZ2 LYS 7 0.017 -4.000 -3.154
64 HZ3 LYS 7 HZ3 LYS 7 -0.979 -3.195 -4.265
65 HA PRO 8 HA PRO 8 -8.983 -4.507 -1.414
66 HB2 PRO 8 HB2 PRO 8 -9.296 -2.411 -3.409
67 HB3 PRO 8 HB1 PRO 8 -9.388 -2.291 -1.644
68 HG2 PRO 8 HG2 PRO 8 -7.393 -1.193 -3.090
69 HG3 PRO 8 HG1 PRO 8 -7.195 -1.761 -1.421
70 HD2 PRO 8 HD2 PRO 8 -6.380 -3.080 -3.972
71 HD3 PRO 8 HD1 PRO 8 -5.538 -3.010 -2.409
72 H GLY 9 HN GLY 9 -9.939 -6.317 -2.213
73 HA2 GLY 9 HA2 GLY 9 -10.501 -6.483 -5.078
74 HA3 GLY 9 HA1 GLY 9 -10.757 -7.758 -3.900
75 H ASP 10 HN ASP 10 -12.436 -7.305 -2.266
76 HA ASP 10 HA ASP 10 -14.784 -6.098 -3.524
77 HB2 ASP 10 HB2 ASP 10 -15.068 -8.362 -2.654
78 HB3 ASP 10 HB1 ASP 10 -14.519 -7.844 -1.064
79 H ASN 11 HN ASN 11 -12.440 -5.522 -1.175
80 HA ASN 11 HA ASN 11 -14.010 -3.525 0.261
81 HB2 ASN 11 HB2 ASN 11 -11.169 -4.498 0.658
82 HB3 ASN 11 HB1 ASN 11 -11.972 -3.305 1.673
83 HD21 ASN 11 HD21 ASN 11 -13.593 -3.967 3.082
84 HD22 ASN 11 HD22 ASN 11 -13.825 -5.630 3.497
85 H ALA 12 HN ALA 12 -13.155 -3.349 -2.587
86 HA ALA 12 HA ALA 12 -11.010 -1.449 -2.718
87 HB1 ALA 12 HB1 ALA 12 -12.905 -2.394 -4.857
88 HB2 ALA 12 HB2 ALA 12 -11.345 -3.116 -4.462
89 HB3 ALA 12 HB3 ALA 12 -11.419 -1.478 -5.118
90 H THR 13 HN THR 13 -13.781 -0.896 -1.437
91 HA THR 13 HA THR 13 -14.848 1.335 -2.819
92 HB THR 13 HB THR 13 -15.851 1.894 -0.562
93 HG1 THR 13 HG1 THR 13 -15.598 0.270 1.054
94 HG21 THR 13 HG21 THR 13 -16.237 -0.913 -1.601
95 HG22 THR 13 HG22 THR 13 -17.057 0.536 -2.182
96 HG23 THR 13 HG23 THR 13 -17.353 -0.048 -0.546
97 HA PRO 14 HA PRO 14 -12.039 4.651 -2.085
98 HB2 PRO 14 HB2 PRO 14 -14.334 6.122 -0.868
99 HB3 PRO 14 HB1 PRO 14 -13.237 6.617 -2.172
100 HG2 PRO 14 HG2 PRO 14 -15.712 5.853 -2.705
101 HG3 PRO 14 HG1 PRO 14 -14.361 5.424 -3.774
102 HD2 PRO 14 HD2 PRO 14 -15.858 3.719 -1.854
103 HD3 PRO 14 HD1 PRO 14 -15.109 3.294 -3.405
104 H GLU 15 HN GLU 15 -14.030 3.490 0.522
105 HA GLU 15 HA GLU 15 -12.887 4.895 2.663
106 HB2 GLU 15 HB2 GLU 15 -14.172 2.177 2.545
107 HB3 GLU 15 HB1 GLU 15 -13.743 2.993 4.037
108 HG2 GLU 15 HG2 GLU 15 -15.256 4.817 3.488
109 HG3 GLU 15 HG1 GLU 15 -15.675 4.015 1.974
110 H LYS 16 HN LYS 16 -12.246 1.507 1.692
111 HA LYS 16 HA LYS 16 -9.870 1.492 3.340
112 HB2 LYS 16 HB2 LYS 16 -11.425 -0.480 3.077
113 HB3 LYS 16 HB1 LYS 16 -10.786 -0.674 1.455
114 HG2 LYS 16 HG2 LYS 16 -8.549 -1.002 2.343
115 HG3 LYS 16 HG1 LYS 16 -9.152 -0.766 3.983
116 HD2 LYS 16 HD2 LYS 16 -10.577 -2.746 3.733
117 HD3 LYS 16 HD1 LYS 16 -9.949 -2.982 2.099
118 HE2 LYS 16 HE2 LYS 16 -7.702 -3.277 2.990
119 HE3 LYS 16 HE1 LYS 16 -8.301 -2.998 4.625
120 HZ1 LYS 16 HZ1 LYS 16 -9.671 -4.978 4.415
121 HZ2 LYS 16 HZ2 LYS 16 -8.041 -5.347 4.181
122 HZ3 LYS 16 HZ3 LYS 16 -9.081 -5.248 2.855
123 H LEU 17 HN LEU 17 -10.702 1.825 -0.003
124 HA LEU 17 HA LEU 17 -8.249 1.222 -1.181
125 HB2 LEU 17 HB2 LEU 17 -10.335 1.555 -2.425
126 HB3 LEU 17 HB1 LEU 17 -10.304 3.259 -2.027
127 HG LEU 17 HG LEU 17 -8.205 3.488 -3.343
128 HD11 LEU 17 HD11 LEU 17 -7.742 1.621 -4.969
129 HD12 LEU 17 HD12 LEU 17 -8.762 0.594 -3.960
130 HD13 LEU 17 HD13 LEU 17 -7.287 1.302 -3.300
131 HD21 LEU 17 HD21 LEU 17 -10.562 2.336 -4.822
132 HD22 LEU 17 HD22 LEU 17 -9.299 3.355 -5.513
133 HD23 LEU 17 HD23 LEU 17 -10.392 4.008 -4.293
134 H ALA 18 HN ALA 18 -9.433 4.264 0.210
135 HA ALA 18 HA ALA 18 -7.133 5.794 -0.448
136 HB1 ALA 18 HB1 ALA 18 -9.118 6.217 1.788
137 HB2 ALA 18 HB2 ALA 18 -9.270 6.835 0.143
138 HB3 ALA 18 HB3 ALA 18 -7.966 7.408 1.185
139 H LYS 19 HN LYS 19 -8.010 3.788 2.318
140 HA LYS 19 HA LYS 19 -5.795 4.424 3.952
141 HB2 LYS 19 HB2 LYS 19 -7.825 3.218 4.738
142 HB3 LYS 19 HB1 LYS 19 -7.330 1.819 3.798
143 HG2 LYS 19 HG2 LYS 19 -5.279 1.667 5.157
144 HG3 LYS 19 HG1 LYS 19 -5.856 3.019 6.133
145 HD2 LYS 19 HD2 LYS 19 -7.872 1.695 6.697
146 HD3 LYS 19 HD1 LYS 19 -7.188 0.332 5.809
147 HE2 LYS 19 HE2 LYS 19 -5.951 1.676 8.211
148 HE3 LYS 19 HE1 LYS 19 -6.802 0.133 8.220
149 HZ1 LYS 19 HZ1 LYS 19 -4.400 -0.151 8.164
150 HZ2 LYS 19 HZ2 LYS 19 -4.310 0.705 6.710
151 HZ3 LYS 19 HZ3 LYS 19 -5.116 -0.778 6.767
152 HN1 0A1 20 HN 0A1 20 -6.355 1.998 1.477
153 HA 0A1 20 HA 0A1 20 -3.894 0.662 1.575
154 HBC1 0A1 20 HB1 0A1 20 -5.872 1.134 -0.663
155 HBC2 0A1 20 HB2 0A1 20 -5.759 -0.273 0.382
156 HD1 0A1 20 HD1 0A1 20 -5.025 0.958 -2.791
157 HD2 0A1 20 HD2 0A1 20 -3.414 -1.536 0.249
158 HE1 0A1 20 HE1 0A1 20 -3.654 -0.177 -4.468
159 HE2 0A1 20 HE2 0A1 20 -2.024 -2.686 -1.422
160 HMC1 0A1 20 HM1 0A1 20 -2.132 -0.670 -5.399
161 HMC2 0A1 20 HM2 0A1 20 -3.277 -2.003 -5.564
162 HMC3 0A1 20 HM3 0A1 20 -1.594 -2.237 -6.014
163 H GLN 21 HN GLN 21 -4.951 3.481 -0.297
164 HA GLN 21 HA GLN 21 -2.548 3.916 -1.693
165 HB2 GLN 21 HB2 GLN 21 -4.680 5.867 -0.814
166 HB3 GLN 21 HB1 GLN 21 -3.390 6.255 -1.940
167 HG2 GLN 21 HG2 GLN 21 -5.525 4.178 -2.332
168 HG3 GLN 21 HG1 GLN 21 -5.457 5.760 -3.104
169 HE21 GLN 21 HE21 GLN 21 -5.491 3.073 -4.266
170 HE22 GLN 21 HE22 GLN 21 -4.081 2.970 -5.258
171 H ALA 22 HN ALA 22 -3.726 5.159 1.396
172 HA ALA 22 HA ALA 22 -1.525 6.794 2.000
173 HB1 ALA 22 HB1 ALA 22 -2.308 6.689 4.316
174 HB2 ALA 22 HB2 ALA 22 -3.374 5.348 3.895
175 HB3 ALA 22 HB3 ALA 22 -3.644 6.944 3.196
176 H ASP 23 HN ASP 23 -2.111 3.360 2.537
177 HA ASP 23 HA ASP 23 0.194 2.908 4.137
178 HB2 ASP 23 HB2 ASP 23 -1.839 1.379 3.895
179 HB3 ASP 23 HB1 ASP 23 -1.128 0.847 2.374
180 H LEU 24 HN LEU 24 -0.478 2.787 0.693
181 HA LEU 24 HA LEU 24 1.999 1.780 -0.167
182 HB2 LEU 24 HB2 LEU 24 0.026 3.594 -1.536
183 HB3 LEU 24 HB1 LEU 24 1.438 2.926 -2.331
184 HG LEU 24 HG LEU 24 -0.854 1.336 -1.178
185 HD11 LEU 24 HD11 LEU 24 -1.351 0.808 -3.501
186 HD12 LEU 24 HD12 LEU 24 -0.028 1.848 -4.028
187 HD13 LEU 24 HD13 LEU 24 -1.430 2.547 -3.218
188 HD21 LEU 24 HD21 LEU 24 1.625 0.453 -2.651
189 HD22 LEU 24 HD22 LEU 24 0.246 -0.579 -2.277
190 HD23 LEU 24 HD23 LEU 24 1.216 0.102 -0.972
191 H ALA 25 HN ALA 25 1.001 4.972 0.835
192 HA ALA 25 HA ALA 25 3.165 6.430 -0.203
193 HB1 ALA 25 HB1 ALA 25 1.604 6.969 2.318
194 HB2 ALA 25 HB2 ALA 25 1.150 7.495 0.697
195 HB3 ALA 25 HB3 ALA 25 2.612 8.129 1.453
196 H LYS 26 HN LYS 26 2.865 4.334 2.512
197 HA LYS 26 HA LYS 26 5.466 5.052 3.588
198 HB2 LYS 26 HB2 LYS 26 3.546 2.856 4.390
199 HB3 LYS 26 HB1 LYS 26 4.994 3.317 5.266
200 HG2 LYS 26 HG2 LYS 26 4.020 5.532 5.683
201 HG3 LYS 26 HG1 LYS 26 2.556 5.030 4.835
202 HD2 LYS 26 HD2 LYS 26 3.676 3.731 7.322
203 HD3 LYS 26 HD1 LYS 26 2.321 4.859 7.280
204 HE2 LYS 26 HE2 LYS 26 1.083 3.288 5.850
205 HE3 LYS 26 HE1 LYS 26 2.429 2.155 5.944
206 HZ1 LYS 26 HZ1 LYS 26 2.102 2.076 8.356
207 HZ2 LYS 26 HZ2 LYS 26 0.735 1.549 7.517
208 HZ3 LYS 26 HZ3 LYS 26 0.759 3.089 8.213
209 HN1 0A1 27 HN 0A1 27 3.859 2.238 2.153
210 HA 0A1 27 HA 0A1 27 6.080 0.532 2.144
211 HBC1 0A1 27 HB1 0A1 27 3.586 0.561 0.443
212 HBC2 0A1 27 HB2 0A1 27 3.886 -0.395 1.889
213 HD1 0A1 27 HD1 0A1 27 3.717 -0.545 -1.568
214 HD2 0A1 27 HD2 0A1 27 6.101 -1.933 1.667
215 HE1 0A1 27 HE1 0A1 27 4.556 -2.358 -2.975
216 HE2 0A1 27 HE2 0A1 27 6.951 -3.769 0.262
217 HMC1 0A1 27 HM1 0A1 27 5.788 -3.300 -3.998
218 HMC2 0A1 27 HM2 0A1 27 4.581 -4.424 -3.371
219 HMC3 0A1 27 HM3 0A1 27 6.058 -5.046 -4.098
220 H GLN 28 HN GLN 28 4.712 2.403 -0.583
221 HA GLN 28 HA GLN 28 6.636 1.480 -2.431
222 HB2 GLN 28 HB2 GLN 28 4.852 3.910 -2.535
223 HB3 GLN 28 HB1 GLN 28 5.809 3.319 -3.887
224 HG2 GLN 28 HG2 GLN 28 4.574 1.208 -3.831
225 HG3 GLN 28 HG1 GLN 28 3.606 1.819 -2.491
226 HE21 GLN 28 HE21 GLN 28 2.798 0.950 -5.153
227 HE22 GLN 28 HE22 GLN 28 1.961 2.290 -5.858
228 H LYS 29 HN LYS 29 6.700 4.049 -0.124
229 HA LYS 29 HA LYS 29 8.707 5.649 -1.255
230 HB2 LYS 29 HB2 LYS 29 7.236 6.267 0.665
231 HB3 LYS 29 HB1 LYS 29 8.134 5.138 1.669
232 HG2 LYS 29 HG2 LYS 29 10.175 6.433 1.245
233 HG3 LYS 29 HG1 LYS 29 9.216 7.592 0.324
234 HD2 LYS 29 HD2 LYS 29 7.857 8.033 2.323
235 HD3 LYS 29 HD1 LYS 29 8.848 6.899 3.237
236 HE2 LYS 29 HE2 LYS 29 9.571 9.156 3.689
237 HE3 LYS 29 HE1 LYS 29 10.821 8.300 2.789
238 HZ1 LYS 29 HZ1 LYS 29 8.868 10.221 1.639
239 HZ2 LYS 29 HZ2 LYS 29 10.058 9.393 0.772
240 HZ3 LYS 29 HZ3 LYS 29 10.504 10.528 1.939
241 H ASP 30 HN ASP 30 8.913 3.177 1.288
242 HA ASP 30 HA ASP 30 11.743 3.016 1.284
243 HB2 ASP 30 HB2 ASP 30 10.270 2.334 3.177
244 HB3 ASP 30 HB1 ASP 30 9.732 0.959 2.226
245 H LEU 31 HN LEU 31 9.196 1.292 -0.380
246 HA LEU 31 HA LEU 31 10.708 -0.847 -1.379
247 HB2 LEU 31 HB2 LEU 31 8.198 -0.645 -1.233
248 HB3 LEU 31 HB1 LEU 31 8.258 0.415 -2.612
249 HG LEU 31 HG LEU 31 7.545 -1.994 -2.998
250 HD11 LEU 31 HD11 LEU 31 9.797 -0.854 -4.625
251 HD12 LEU 31 HD12 LEU 31 8.078 -0.505 -4.805
252 HD13 LEU 31 HD13 LEU 31 8.688 -2.123 -5.148
253 HD21 LEU 31 HD21 LEU 31 10.502 -2.540 -2.889
254 HD22 LEU 31 HD22 LEU 31 9.202 -3.678 -3.231
255 HD23 LEU 31 HD23 LEU 31 9.365 -2.990 -1.617
256 H ALA 32 HN ALA 32 10.043 2.379 -2.683
257 HA ALA 32 HA ALA 32 11.215 1.980 -5.221
258 HB1 ALA 32 HB1 ALA 32 11.282 4.406 -5.387
259 HB2 ALA 32 HB2 ALA 32 10.978 4.549 -3.656
260 HB3 ALA 32 HB3 ALA 32 9.740 3.874 -4.717
261 H ASP 33 HN ASP 33 12.543 2.736 -2.094
262 HA ASP 33 HA ASP 33 15.166 3.387 -3.085
263 HB2 ASP 33 HB2 ASP 33 14.428 4.385 -1.005
264 HB3 ASP 33 HB1 ASP 33 14.138 2.798 -0.301
265 HN1 0A1 34 HN 0A1 34 13.543 0.588 -1.727
266 HA 0A1 34 HA 0A1 34 15.848 -1.062 -1.526
267 HBC1 0A1 34 HB1 0A1 34 12.919 -1.759 -1.657
268 HBC2 0A1 34 HB2 0A1 34 13.856 -1.492 -0.198
269 HD1 0A1 34 HD1 0A1 34 12.325 -3.958 -1.894
270 HD2 0A1 34 HD2 0A1 34 16.196 -3.058 -0.388
271 HE1 0A1 34 HE1 0A1 34 12.831 -6.353 -1.790
272 HE2 0A1 34 HE2 0A1 34 16.727 -5.451 -0.284
273 HMC1 0A1 34 HM1 0A1 34 13.655 -8.790 -1.381
274 HMC2 0A1 34 HM2 0A1 34 15.049 -8.831 -2.454
275 HMC3 0A1 34 HM3 0A1 34 13.887 -7.527 -2.600
276 HN1 NH2 35 HN1 NH2 35 16.599 -2.068 -2.843
277 HN2 NH2 35 HN2 NH2 35 15.273 -1.837 -3.923
Start of MODEL 16
1 H1 ACE 0 HA1 ACE 0 13.633 -8.345 2.081
2 H2 ACE 0 HA2 ACE 0 12.627 -8.534 3.514
3 H3 ACE 0 HA3 ACE 0 13.954 -7.375 3.550
4 HA PRO 1 HA PRO 1 10.462 -5.481 0.746
5 HB2 PRO 1 HB2 PRO 1 8.171 -7.183 1.443
6 HB3 PRO 1 HB1 PRO 1 8.714 -6.641 -0.153
7 HG2 PRO 1 HG2 PRO 1 8.933 -9.189 0.631
8 HG3 PRO 1 HG1 PRO 1 10.120 -8.415 -0.439
9 HD2 PRO 1 HD2 PRO 1 10.316 -9.004 2.481
10 HD3 PRO 1 HD1 PRO 1 11.561 -9.115 1.219
11 HA PRO 2 HA PRO 2 8.851 -3.459 4.390
12 HB2 PRO 2 HB2 PRO 2 6.974 -1.967 2.744
13 HB3 PRO 2 HB1 PRO 2 8.442 -1.386 3.544
14 HG2 PRO 2 HG2 PRO 2 8.188 -1.579 0.853
15 HG3 PRO 2 HG1 PRO 2 9.736 -1.695 1.711
16 HD2 PRO 2 HD2 PRO 2 8.043 -3.869 0.571
17 HD3 PRO 2 HD1 PRO 2 9.811 -3.714 0.617
18 H THR 3 HN THR 3 6.588 -2.823 5.280
19 HA THR 3 HA THR 3 4.973 -5.111 5.431
20 HB THR 3 HB THR 3 3.282 -3.475 6.448
21 HG1 THR 3 HG1 THR 3 4.125 -1.586 5.424
22 HG21 THR 3 HG21 THR 3 4.592 -3.244 8.506
23 HG22 THR 3 HG22 THR 3 6.061 -3.633 7.611
24 HG23 THR 3 HG23 THR 3 4.794 -4.845 7.796
25 H LYS 4 HN LYS 4 4.247 -5.840 3.489
26 HA LYS 4 HA LYS 4 3.201 -4.076 1.515
27 HB2 LYS 4 HB2 LYS 4 2.662 -6.190 0.287
28 HB3 LYS 4 HB1 LYS 4 4.350 -5.973 0.718
29 HG2 LYS 4 HG2 LYS 4 3.632 -7.397 2.820
30 HG3 LYS 4 HG1 LYS 4 2.374 -7.949 1.712
31 HD2 LYS 4 HD2 LYS 4 5.346 -8.019 1.206
32 HD3 LYS 4 HD1 LYS 4 4.337 -9.408 1.620
33 HE2 LYS 4 HE2 LYS 4 4.074 -7.700 -0.855
34 HE3 LYS 4 HE1 LYS 4 4.801 -9.303 -0.783
35 HZ1 LYS 4 HZ1 LYS 4 1.972 -8.675 -0.144
36 HZ2 LYS 4 HZ2 LYS 4 2.674 -10.212 -0.123
37 HZ3 LYS 4 HZ3 LYS 4 2.519 -9.373 -1.583
38 HA PRO 5 HA PRO 5 -0.904 -4.099 3.167
39 HB2 PRO 5 HB2 PRO 5 -1.826 -2.419 1.076
40 HB3 PRO 5 HB1 PRO 5 -1.283 -1.919 2.682
41 HG2 PRO 5 HG2 PRO 5 -0.016 -1.349 0.272
42 HG3 PRO 5 HG1 PRO 5 0.672 -1.164 1.893
43 HD2 PRO 5 HD2 PRO 5 1.110 -3.306 -0.101
44 HD3 PRO 5 HD1 PRO 5 2.191 -2.674 1.155
45 H THR 6 HN THR 6 -3.116 -4.539 2.427
46 HA THR 6 HA THR 6 -3.135 -6.760 0.609
47 HB THR 6 HB THR 6 -4.490 -6.910 2.603
48 HG1 THR 6 HG1 THR 6 -6.584 -7.300 1.541
49 HG21 THR 6 HG21 THR 6 -4.971 -4.550 2.960
50 HG22 THR 6 HG22 THR 6 -6.466 -5.485 2.940
51 HG23 THR 6 HG23 THR 6 -6.003 -4.530 1.531
52 H LYS 7 HN LYS 7 -3.958 -6.853 -1.399
53 HA LYS 7 HA LYS 7 -4.352 -4.415 -2.837
54 HB2 LYS 7 HB2 LYS 7 -4.797 -7.282 -3.704
55 HB3 LYS 7 HB1 LYS 7 -4.757 -5.887 -4.773
56 HG2 LYS 7 HG2 LYS 7 -2.464 -6.920 -3.116
57 HG3 LYS 7 HG1 LYS 7 -2.661 -7.093 -4.860
58 HD2 LYS 7 HD2 LYS 7 -2.648 -4.620 -5.044
59 HD3 LYS 7 HD1 LYS 7 -2.296 -4.532 -3.321
60 HE2 LYS 7 HE2 LYS 7 -0.577 -5.990 -5.317
61 HE3 LYS 7 HE1 LYS 7 -0.296 -4.327 -4.806
62 HZ1 LYS 7 HZ1 LYS 7 -0.014 -5.094 -2.546
63 HZ2 LYS 7 HZ2 LYS 7 1.059 -5.903 -3.569
64 HZ3 LYS 7 HZ3 LYS 7 -0.327 -6.692 -3.011
65 HA PRO 8 HA PRO 8 -8.664 -4.146 -1.929
66 HB2 PRO 8 HB2 PRO 8 -9.251 -2.041 -3.512
67 HB3 PRO 8 HB1 PRO 8 -8.337 -1.870 -2.002
68 HG2 PRO 8 HG2 PRO 8 -7.363 -1.908 -4.805
69 HG3 PRO 8 HG1 PRO 8 -6.815 -0.928 -3.432
70 HD2 PRO 8 HD2 PRO 8 -5.513 -3.163 -4.330
71 HD3 PRO 8 HD1 PRO 8 -5.415 -2.553 -2.666
72 H GLY 9 HN GLY 9 -9.080 -6.215 -3.006
73 HA2 GLY 9 HA2 GLY 9 -10.270 -5.914 -5.674
74 HA3 GLY 9 HA1 GLY 9 -9.901 -7.439 -4.888
75 H ASP 10 HN ASP 10 -11.150 -7.899 -2.914
76 HA ASP 10 HA ASP 10 -13.955 -7.230 -3.307
77 HB2 ASP 10 HB2 ASP 10 -14.451 -9.126 -1.992
78 HB3 ASP 10 HB1 ASP 10 -13.080 -9.614 -2.969
79 H ASN 11 HN ASN 11 -11.540 -5.787 -1.873
80 HA ASN 11 HA ASN 11 -13.124 -4.852 0.426
81 HB2 ASN 11 HB2 ASN 11 -11.045 -4.551 1.687
82 HB3 ASN 11 HB1 ASN 11 -11.233 -6.228 1.203
83 HD21 ASN 11 HD21 ASN 11 -9.787 -7.133 -0.218
84 HD22 ASN 11 HD22 ASN 11 -8.336 -6.333 -0.723
85 H ALA 12 HN ALA 12 -12.799 -3.934 -2.362
86 HA ALA 12 HA ALA 12 -10.946 -1.734 -2.380
87 HB1 ALA 12 HB1 ALA 12 -12.979 -2.599 -4.413
88 HB2 ALA 12 HB2 ALA 12 -11.294 -3.115 -4.349
89 HB3 ALA 12 HB3 ALA 12 -11.689 -1.426 -4.673
90 H THR 13 HN THR 13 -13.246 -1.565 -0.515
91 HA THR 13 HA THR 13 -15.052 0.409 -1.424
92 HB THR 13 HB THR 13 -15.205 0.955 1.094
93 HG1 THR 13 HG1 THR 13 -14.167 -0.441 2.467
94 HG21 THR 13 HG21 THR 13 -16.845 -0.426 -0.031
95 HG22 THR 13 HG22 THR 13 -16.471 -1.113 1.549
96 HG23 THR 13 HG23 THR 13 -15.786 -1.829 0.091
97 HA PRO 14 HA PRO 14 -12.601 4.072 -1.792
98 HB2 PRO 14 HB2 PRO 14 -14.807 5.356 -0.234
99 HB3 PRO 14 HB1 PRO 14 -14.083 5.845 -1.779
100 HG2 PRO 14 HG2 PRO 14 -16.460 4.694 -1.717
101 HG3 PRO 14 HG1 PRO 14 -15.290 4.318 -2.997
102 HD2 PRO 14 HD2 PRO 14 -16.102 2.683 -0.651
103 HD3 PRO 14 HD1 PRO 14 -15.615 2.168 -2.277
104 H GLU 15 HN GLU 15 -14.042 3.267 1.315
105 HA GLU 15 HA GLU 15 -12.501 4.946 2.944
106 HB2 GLU 15 HB2 GLU 15 -13.787 2.298 3.556
107 HB3 GLU 15 HB1 GLU 15 -13.145 3.401 4.759
108 HG2 GLU 15 HG2 GLU 15 -15.442 3.906 2.892
109 HG3 GLU 15 HG1 GLU 15 -15.519 3.651 4.632
110 H LYS 16 HN LYS 16 -12.024 1.558 1.971
111 HA LYS 16 HA LYS 16 -9.520 1.419 3.419
112 HB2 LYS 16 HB2 LYS 16 -11.146 -0.510 3.193
113 HB3 LYS 16 HB1 LYS 16 -10.649 -0.629 1.516
114 HG2 LYS 16 HG2 LYS 16 -8.370 -1.084 2.175
115 HG3 LYS 16 HG1 LYS 16 -8.791 -0.870 3.873
116 HD2 LYS 16 HD2 LYS 16 -10.228 -2.903 2.222
117 HD3 LYS 16 HD1 LYS 16 -8.622 -3.264 2.851
118 HE2 LYS 16 HE2 LYS 16 -10.207 -4.122 4.404
119 HE3 LYS 16 HE1 LYS 16 -9.480 -2.693 5.131
120 HZ1 LYS 16 HZ1 LYS 16 -11.440 -1.429 4.527
121 HZ2 LYS 16 HZ2 LYS 16 -11.870 -2.765 5.463
122 HZ3 LYS 16 HZ3 LYS 16 -12.130 -2.789 3.793
123 H LEU 17 HN LEU 17 -10.645 1.785 0.138
124 HA LEU 17 HA LEU 17 -8.283 1.291 -1.246
125 HB2 LEU 17 HB2 LEU 17 -10.469 1.546 -2.306
126 HB3 LEU 17 HB1 LEU 17 -10.500 3.239 -1.862
127 HG LEU 17 HG LEU 17 -8.533 3.616 -3.345
128 HD11 LEU 17 HD11 LEU 17 -7.518 1.474 -3.449
129 HD12 LEU 17 HD12 LEU 17 -8.127 1.825 -5.066
130 HD13 LEU 17 HD13 LEU 17 -9.012 0.722 -4.011
131 HD21 LEU 17 HD21 LEU 17 -10.972 2.402 -4.628
132 HD22 LEU 17 HD22 LEU 17 -9.812 3.468 -5.423
133 HD23 LEU 17 HD23 LEU 17 -10.801 4.074 -4.094
134 H ALA 18 HN ALA 18 -9.528 4.337 0.106
135 HA ALA 18 HA ALA 18 -7.337 5.942 -0.677
136 HB1 ALA 18 HB1 ALA 18 -8.155 7.548 0.962
137 HB2 ALA 18 HB2 ALA 18 -9.193 6.313 1.677
138 HB3 ALA 18 HB3 ALA 18 -9.492 6.872 0.031
139 H LYS 19 HN LYS 19 -7.953 3.964 2.173
140 HA LYS 19 HA LYS 19 -5.679 4.755 3.651
141 HB2 LYS 19 HB2 LYS 19 -7.501 3.569 4.725
142 HB3 LYS 19 HB1 LYS 19 -7.259 2.175 3.683
143 HG2 LYS 19 HG2 LYS 19 -6.371 1.770 5.906
144 HG3 LYS 19 HG1 LYS 19 -5.079 1.777 4.705
145 HD2 LYS 19 HD2 LYS 19 -4.497 4.063 5.335
146 HD3 LYS 19 HD1 LYS 19 -5.807 4.078 6.519
147 HE2 LYS 19 HE2 LYS 19 -4.736 2.278 7.755
148 HE3 LYS 19 HE1 LYS 19 -3.455 2.188 6.547
149 HZ1 LYS 19 HZ1 LYS 19 -2.844 3.445 8.564
150 HZ2 LYS 19 HZ2 LYS 19 -4.023 4.597 8.186
151 HZ3 LYS 19 HZ3 LYS 19 -2.709 4.357 7.148
152 HN1 0A1 20 HN 0A1 20 -6.241 2.175 1.298
153 HA 0A1 20 HA 0A1 20 -3.703 0.990 1.393
154 HBC1 0A1 20 HB1 0A1 20 -5.641 1.250 -0.923
155 HBC2 0A1 20 HB2 0A1 20 -5.587 -0.064 0.248
156 HD1 0A1 20 HD1 0A1 20 -4.614 0.918 -2.973
157 HD2 0A1 20 HD2 0A1 20 -3.251 -1.292 0.391
158 HE1 0A1 20 HE1 0A1 20 -3.061 -0.308 -4.420
159 HE2 0A1 20 HE2 0A1 20 -1.684 -2.525 -1.040
160 HMC1 0A1 20 HM1 0A1 20 -1.300 -0.689 -5.012
161 HMC2 0A1 20 HM2 0A1 20 -2.358 -2.042 -5.419
162 HMC3 0A1 20 HM3 0A1 20 -0.614 -2.235 -5.527
163 H GLN 21 HN GLN 21 -4.978 3.611 -0.608
164 HA GLN 21 HA GLN 21 -2.662 4.096 -2.122
165 HB2 GLN 21 HB2 GLN 21 -4.895 5.955 -1.299
166 HB3 GLN 21 HB1 GLN 21 -3.699 6.326 -2.531
167 HG2 GLN 21 HG2 GLN 21 -4.466 4.422 -3.850
168 HG3 GLN 21 HG1 GLN 21 -5.652 4.042 -2.603
169 HE21 GLN 21 HE21 GLN 21 -6.065 4.660 -5.396
170 HE22 GLN 21 HE22 GLN 21 -7.099 6.046 -5.446
171 H ALA 22 HN ALA 22 -3.777 5.418 0.948
172 HA ALA 22 HA ALA 22 -1.634 7.256 1.265
173 HB1 ALA 22 HB1 ALA 22 -3.416 6.042 3.373
174 HB2 ALA 22 HB2 ALA 22 -3.770 7.497 2.442
175 HB3 ALA 22 HB3 ALA 22 -2.407 7.476 3.562
176 H ASP 23 HN ASP 23 -2.126 3.909 2.186
177 HA ASP 23 HA ASP 23 0.160 3.710 3.867
178 HB2 ASP 23 HB2 ASP 23 -1.852 2.137 3.824
179 HB3 ASP 23 HB1 ASP 23 -1.136 1.423 2.383
180 H LEU 24 HN LEU 24 -0.447 3.364 0.450
181 HA LEU 24 HA LEU 24 1.964 2.176 -0.327
182 HB2 LEU 24 HB2 LEU 24 0.199 4.135 -1.781
183 HB3 LEU 24 HB1 LEU 24 1.572 3.331 -2.519
184 HG LEU 24 HG LEU 24 -0.911 1.990 -1.448
185 HD11 LEU 24 HD11 LEU 24 0.121 2.353 -4.254
186 HD12 LEU 24 HD12 LEU 24 -1.266 3.175 -3.540
187 HD13 LEU 24 HD13 LEU 24 -1.308 1.431 -3.790
188 HD21 LEU 24 HD21 LEU 24 1.542 0.811 -2.749
189 HD22 LEU 24 HD22 LEU 24 0.046 -0.060 -2.419
190 HD23 LEU 24 HD23 LEU 24 1.013 0.564 -1.084
191 H ALA 25 HN ALA 25 1.197 5.438 0.617
192 HA ALA 25 HA ALA 25 3.477 6.741 -0.377
193 HB1 ALA 25 HB1 ALA 25 1.845 7.359 2.078
194 HB2 ALA 25 HB2 ALA 25 1.558 7.976 0.452
195 HB3 ALA 25 HB3 ALA 25 3.012 8.451 1.331
196 H LYS 26 HN LYS 26 2.937 4.740 2.377
197 HA LYS 26 HA LYS 26 5.574 5.258 3.492
198 HB2 LYS 26 HB2 LYS 26 3.439 3.313 4.395
199 HB3 LYS 26 HB1 LYS 26 4.865 3.795 5.298
200 HG2 LYS 26 HG2 LYS 26 4.016 6.084 5.426
201 HG3 LYS 26 HG1 LYS 26 2.581 5.593 4.523
202 HD2 LYS 26 HD2 LYS 26 2.029 3.999 6.318
203 HD3 LYS 26 HD1 LYS 26 3.434 4.557 7.225
204 HE2 LYS 26 HE2 LYS 26 1.066 6.241 6.410
205 HE3 LYS 26 HE1 LYS 26 1.376 5.610 8.025
206 HZ1 LYS 26 HZ1 LYS 26 3.443 6.915 8.053
207 HZ2 LYS 26 HZ2 LYS 26 2.068 7.884 7.908
208 HZ3 LYS 26 HZ3 LYS 26 3.034 7.586 6.553
209 HN1 0A1 27 HN 0A1 27 3.704 2.606 2.089
210 HA 0A1 27 HA 0A1 27 5.671 0.611 2.284
211 HBC1 0A1 27 HB1 0A1 27 3.336 0.894 0.386
212 HBC2 0A1 27 HB2 0A1 27 3.345 0.043 1.924
213 HD1 0A1 27 HD1 0A1 27 5.064 -1.921 2.109
214 HD2 0A1 27 HD2 0A1 27 3.660 -0.317 -1.565
215 HE1 0A1 27 HE1 0A1 27 5.698 -4.004 0.966
216 HE2 0A1 27 HE2 0A1 27 4.279 -2.386 -2.717
217 HMC1 0A1 27 HM1 0A1 27 4.176 -5.835 -2.622
218 HMC2 0A1 27 HM2 0A1 27 4.865 -4.523 -3.583
219 HMC3 0A1 27 HM3 0A1 27 3.540 -4.190 -2.472
220 H GLN 28 HN GLN 28 4.728 2.576 -0.548
221 HA GLN 28 HA GLN 28 6.623 1.380 -2.266
222 HB2 GLN 28 HB2 GLN 28 5.157 4.005 -2.505
223 HB3 GLN 28 HB1 GLN 28 6.111 3.277 -3.791
224 HG2 GLN 28 HG2 GLN 28 4.633 1.342 -3.805
225 HG3 GLN 28 HG1 GLN 28 3.684 2.051 -2.500
226 HE21 GLN 28 HE21 GLN 28 2.885 1.276 -5.186
227 HE22 GLN 28 HE22 GLN 28 2.229 2.698 -5.919
228 H LYS 29 HN LYS 29 6.888 3.915 0.052
229 HA LYS 29 HA LYS 29 9.160 5.217 -0.951
230 HB2 LYS 29 HB2 LYS 29 7.753 6.135 0.848
231 HB3 LYS 29 HB1 LYS 29 8.269 4.832 1.914
232 HG2 LYS 29 HG2 LYS 29 10.542 5.621 1.823
233 HG3 LYS 29 HG1 LYS 29 10.078 6.889 0.694
234 HD2 LYS 29 HD2 LYS 29 8.619 7.868 2.396
235 HD3 LYS 29 HD1 LYS 29 9.083 6.594 3.525
236 HE2 LYS 29 HE2 LYS 29 10.330 8.646 3.958
237 HE3 LYS 29 HE1 LYS 29 11.403 7.349 3.437
238 HZ1 LYS 29 HZ1 LYS 29 11.976 9.403 2.341
239 HZ2 LYS 29 HZ2 LYS 29 10.405 9.578 1.744
240 HZ3 LYS 29 HZ3 LYS 29 11.378 8.310 1.200
241 H ASP 30 HN ASP 30 8.891 2.738 1.598
242 HA ASP 30 HA ASP 30 11.673 2.210 1.705
243 HB2 ASP 30 HB2 ASP 30 9.960 1.654 3.491
244 HB3 ASP 30 HB1 ASP 30 9.467 0.296 2.487
245 H LEU 31 HN LEU 31 9.027 0.921 -0.172
246 HA LEU 31 HA LEU 31 10.263 -1.357 -1.228
247 HB2 LEU 31 HB2 LEU 31 7.832 -0.782 -1.377
248 HB3 LEU 31 HB1 LEU 31 8.241 0.425 -2.579
249 HG LEU 31 HG LEU 31 9.235 -1.509 -3.936
250 HD11 LEU 31 HD11 LEU 31 7.570 -3.046 -1.955
251 HD12 LEU 31 HD12 LEU 31 9.310 -3.185 -2.211
252 HD13 LEU 31 HD13 LEU 31 8.191 -3.696 -3.472
253 HD21 LEU 31 HD21 LEU 31 7.015 -2.103 -4.830
254 HD22 LEU 31 HD22 LEU 31 7.216 -0.367 -4.594
255 HD23 LEU 31 HD23 LEU 31 6.271 -1.310 -3.443
256 H ALA 32 HN ALA 32 10.343 2.016 -2.221
257 HA ALA 32 HA ALA 32 11.550 1.679 -4.730
258 HB1 ALA 32 HB1 ALA 32 10.520 3.779 -4.017
259 HB2 ALA 32 HB2 ALA 32 12.178 4.027 -4.566
260 HB3 ALA 32 HB3 ALA 32 11.814 4.013 -2.842
261 H ASP 33 HN ASP 33 12.931 1.913 -1.491
262 HA ASP 33 HA ASP 33 15.643 1.888 -2.454
263 HB2 ASP 33 HB2 ASP 33 15.068 2.908 -0.278
264 HB3 ASP 33 HB1 ASP 33 14.585 1.324 0.324
265 HN1 0A1 34 HN 0A1 34 13.293 -0.439 -1.344
266 HA 0A1 34 HA 0A1 34 14.926 -2.697 -1.067
267 HBC1 0A1 34 HB1 0A1 34 12.026 -2.437 -1.845
268 HBC2 0A1 34 HB2 0A1 34 12.670 -2.712 -0.233
269 HD1 0A1 34 HD1 0A1 34 14.272 -4.898 -0.149
270 HD2 0A1 34 HD2 0A1 34 11.076 -4.255 -2.876
271 HE1 0A1 34 HE1 0A1 34 14.090 -7.314 -0.492
272 HE2 0A1 34 HE2 0A1 34 10.873 -6.672 -3.228
273 HMC1 0A1 34 HM1 0A1 34 13.128 -8.958 -0.246
274 HMC2 0A1 34 HM2 0A1 34 14.250 -9.128 -1.596
275 HMC3 0A1 34 HM3 0A1 34 12.989 -10.330 -1.351
276 HN1 NH2 35 HN1 NH2 35 13.777 -1.574 -3.298
277 HN2 NH2 35 HN2 NH2 35 13.892 -1.618 -5.023
Start of MODEL 17
1 H1 ACE 0 HA1 ACE 0 13.714 -8.962 1.303
2 H2 ACE 0 HA2 ACE 0 12.225 -9.510 2.067
3 H3 ACE 0 HA3 ACE 0 13.479 -8.778 3.067
4 HA PRO 1 HA PRO 1 11.156 -5.318 0.486
5 HB2 PRO 1 HB2 PRO 1 8.526 -6.624 0.314
6 HB3 PRO 1 HB1 PRO 1 9.426 -5.760 -0.940
7 HG2 PRO 1 HG2 PRO 1 9.078 -8.406 -1.006
8 HG3 PRO 1 HG1 PRO 1 10.550 -7.623 -1.619
9 HD2 PRO 1 HD2 PRO 1 10.119 -9.083 0.945
10 HD3 PRO 1 HD1 PRO 1 11.537 -9.070 -0.123
11 HA PRO 2 HA PRO 2 9.135 -4.066 4.243
12 HB2 PRO 2 HB2 PRO 2 7.708 -1.915 3.440
13 HB3 PRO 2 HB1 PRO 2 9.481 -1.903 3.503
14 HG2 PRO 2 HG2 PRO 2 7.682 -2.159 1.165
15 HG3 PRO 2 HG1 PRO 2 9.249 -1.343 1.307
16 HD2 PRO 2 HD2 PRO 2 8.857 -3.840 0.185
17 HD3 PRO 2 HD1 PRO 2 10.404 -3.224 0.789
18 H THR 3 HN THR 3 6.887 -3.279 5.049
19 HA THR 3 HA THR 3 5.111 -5.432 4.805
20 HB THR 3 HB THR 3 3.528 -3.777 6.022
21 HG1 THR 3 HG1 THR 3 4.676 -1.994 6.920
22 HG21 THR 3 HG21 THR 3 4.730 -5.538 7.176
23 HG22 THR 3 HG22 THR 3 4.801 -4.054 8.125
24 HG23 THR 3 HG23 THR 3 6.199 -4.566 7.182
25 H LYS 4 HN LYS 4 4.363 -5.776 2.744
26 HA LYS 4 HA LYS 4 3.188 -3.718 1.182
27 HB2 LYS 4 HB2 LYS 4 2.560 -5.430 -0.374
28 HB3 LYS 4 HB1 LYS 4 4.182 -5.768 0.186
29 HG2 LYS 4 HG2 LYS 4 1.872 -7.123 1.497
30 HG3 LYS 4 HG1 LYS 4 2.423 -7.678 -0.081
31 HD2 LYS 4 HD2 LYS 4 4.729 -7.885 0.908
32 HD3 LYS 4 HD1 LYS 4 3.999 -7.567 2.487
33 HE2 LYS 4 HE2 LYS 4 2.552 -9.513 2.224
34 HE3 LYS 4 HE1 LYS 4 3.255 -9.830 0.639
35 HZ1 LYS 4 HZ1 LYS 4 4.234 -11.234 2.338
36 HZ2 LYS 4 HZ2 LYS 4 4.722 -9.878 3.220
37 HZ3 LYS 4 HZ3 LYS 4 5.395 -10.183 1.701
38 HA PRO 5 HA PRO 5 -0.700 -3.633 3.297
39 HB2 PRO 5 HB2 PRO 5 -2.016 -2.045 1.512
40 HB3 PRO 5 HB1 PRO 5 -0.827 -1.419 2.668
41 HG2 PRO 5 HG2 PRO 5 -0.510 -2.004 -0.224
42 HG3 PRO 5 HG1 PRO 5 0.149 -0.671 0.741
43 HD2 PRO 5 HD2 PRO 5 1.606 -2.850 0.008
44 HD3 PRO 5 HD1 PRO 5 1.927 -1.900 1.473
45 H THR 6 HN THR 6 -2.852 -4.357 3.027
46 HA THR 6 HA THR 6 -3.164 -6.628 1.392
47 HB THR 6 HB THR 6 -4.357 -6.417 3.501
48 HG1 THR 6 HG1 THR 6 -5.746 -7.711 2.610
49 HG21 THR 6 HG21 THR 6 -4.800 -4.036 3.521
50 HG22 THR 6 HG22 THR 6 -6.312 -4.924 3.703
51 HG23 THR 6 HG23 THR 6 -5.895 -4.203 2.149
52 H LYS 7 HN LYS 7 -4.275 -6.947 -0.494
53 HA LYS 7 HA LYS 7 -4.407 -4.620 -2.193
54 HB2 LYS 7 HB2 LYS 7 -5.036 -7.493 -2.881
55 HB3 LYS 7 HB1 LYS 7 -4.719 -6.185 -4.012
56 HG2 LYS 7 HG2 LYS 7 -2.767 -7.426 -2.089
57 HG3 LYS 7 HG1 LYS 7 -2.771 -7.571 -3.847
58 HD2 LYS 7 HD2 LYS 7 -2.318 -5.198 -4.071
59 HD3 LYS 7 HD1 LYS 7 -2.407 -4.991 -2.323
60 HE2 LYS 7 HE2 LYS 7 -0.386 -6.663 -3.807
61 HE3 LYS 7 HE1 LYS 7 -0.093 -5.080 -3.089
62 HZ1 LYS 7 HZ1 LYS 7 -0.618 -6.027 -0.912
63 HZ2 LYS 7 HZ2 LYS 7 0.685 -6.830 -1.642
64 HZ3 LYS 7 HZ3 LYS 7 -0.844 -7.549 -1.622
65 HA PRO 8 HA PRO 8 -8.769 -4.117 -1.633
66 HB2 PRO 8 HB2 PRO 8 -9.098 -2.061 -3.346
67 HB3 PRO 8 HB1 PRO 8 -8.304 -1.860 -1.774
68 HG2 PRO 8 HG2 PRO 8 -7.107 -2.078 -4.477
69 HG3 PRO 8 HG1 PRO 8 -6.620 -1.067 -3.104
70 HD2 PRO 8 HD2 PRO 8 -5.390 -3.423 -3.806
71 HD3 PRO 8 HD1 PRO 8 -5.357 -2.714 -2.180
72 H GLY 9 HN GLY 9 -9.326 -6.150 -2.593
73 HA2 GLY 9 HA2 GLY 9 -10.060 -6.006 -5.433
74 HA3 GLY 9 HA1 GLY 9 -9.998 -7.472 -4.470
75 H ASP 10 HN ASP 10 -11.545 -7.561 -2.663
76 HA ASP 10 HA ASP 10 -14.179 -6.708 -3.538
77 HB2 ASP 10 HB2 ASP 10 -13.942 -9.008 -2.781
78 HB3 ASP 10 HB1 ASP 10 -13.304 -8.462 -1.234
79 H ASN 11 HN ASN 11 -11.789 -5.912 -1.233
80 HA ASN 11 HA ASN 11 -13.607 -4.215 0.308
81 HB2 ASN 11 HB2 ASN 11 -11.696 -5.806 1.239
82 HB3 ASN 11 HB1 ASN 11 -10.681 -4.412 0.898
83 HD21 ASN 11 HD21 ASN 11 -12.746 -2.459 1.526
84 HD22 ASN 11 HD22 ASN 11 -12.929 -2.487 3.244
85 H ALA 12 HN ALA 12 -12.687 -3.774 -2.494
86 HA ALA 12 HA ALA 12 -10.792 -1.634 -2.486
87 HB1 ALA 12 HB1 ALA 12 -11.046 -3.162 -4.385
88 HB2 ALA 12 HB2 ALA 12 -11.256 -1.476 -4.859
89 HB3 ALA 12 HB3 ALA 12 -12.665 -2.521 -4.671
90 H THR 13 HN THR 13 -13.611 -1.514 -1.139
91 HA THR 13 HA THR 13 -15.054 0.610 -2.218
92 HB THR 13 HB THR 13 -15.736 1.012 0.211
93 HG1 THR 13 HG1 THR 13 -15.070 -0.789 1.607
94 HG21 THR 13 HG21 THR 13 -17.032 -1.056 0.336
95 HG22 THR 13 HG22 THR 13 -15.985 -1.796 -0.876
96 HG23 THR 13 HG23 THR 13 -17.009 -0.428 -1.312
97 HA PRO 14 HA PRO 14 -12.562 4.175 -1.856
98 HB2 PRO 14 HB2 PRO 14 -14.396 5.991 -0.822
99 HB3 PRO 14 HB1 PRO 14 -14.237 5.566 -2.535
100 HG2 PRO 14 HG2 PRO 14 -16.201 4.613 -0.531
101 HG3 PRO 14 HG1 PRO 14 -16.408 4.931 -2.264
102 HD2 PRO 14 HD2 PRO 14 -16.196 2.433 -1.275
103 HD3 PRO 14 HD1 PRO 14 -15.579 2.871 -2.877
104 H GLU 15 HN GLU 15 -14.222 2.965 0.898
105 HA GLU 15 HA GLU 15 -13.182 4.600 2.923
106 HB2 GLU 15 HB2 GLU 15 -13.743 1.658 3.193
107 HB3 GLU 15 HB1 GLU 15 -13.869 2.896 4.429
108 HG2 GLU 15 HG2 GLU 15 -15.785 3.864 3.281
109 HG3 GLU 15 HG1 GLU 15 -15.652 2.641 2.017
110 H LYS 16 HN LYS 16 -12.119 1.417 1.761
111 HA LYS 16 HA LYS 16 -9.676 1.658 3.324
112 HB2 LYS 16 HB2 LYS 16 -11.208 -0.425 3.112
113 HB3 LYS 16 HB1 LYS 16 -10.379 -0.678 1.586
114 HG2 LYS 16 HG2 LYS 16 -8.280 -0.921 2.665
115 HG3 LYS 16 HG1 LYS 16 -8.941 -0.380 4.209
116 HD2 LYS 16 HD2 LYS 16 -10.454 -2.361 4.169
117 HD3 LYS 16 HD1 LYS 16 -9.595 -2.925 2.736
118 HE2 LYS 16 HE2 LYS 16 -7.552 -3.126 3.963
119 HE3 LYS 16 HE1 LYS 16 -8.267 -2.346 5.373
120 HZ1 LYS 16 HZ1 LYS 16 -9.123 -4.953 4.245
121 HZ2 LYS 16 HZ2 LYS 16 -9.758 -4.213 5.626
122 HZ3 LYS 16 HZ3 LYS 16 -8.160 -4.753 5.617
123 H LEU 17 HN LEU 17 -10.765 1.904 0.061
124 HA LEU 17 HA LEU 17 -8.412 1.358 -1.329
125 HB2 LEU 17 HB2 LEU 17 -10.618 1.657 -2.374
126 HB3 LEU 17 HB1 LEU 17 -10.571 3.363 -1.982
127 HG LEU 17 HG LEU 17 -8.606 3.613 -3.484
128 HD11 LEU 17 HD11 LEU 17 -8.276 1.750 -5.148
129 HD12 LEU 17 HD12 LEU 17 -9.175 0.713 -4.040
130 HD13 LEU 17 HD13 LEU 17 -7.654 1.447 -3.529
131 HD21 LEU 17 HD21 LEU 17 -10.854 4.124 -4.247
132 HD22 LEU 17 HD22 LEU 17 -11.087 2.443 -4.724
133 HD23 LEU 17 HD23 LEU 17 -9.890 3.437 -5.555
134 H ALA 18 HN ALA 18 -9.557 4.380 0.124
135 HA ALA 18 HA ALA 18 -7.328 5.946 -0.700
136 HB1 ALA 18 HB1 ALA 18 -9.467 6.944 -0.040
137 HB2 ALA 18 HB2 ALA 18 -8.133 7.584 0.919
138 HB3 ALA 18 HB3 ALA 18 -9.220 6.382 1.614
139 H LYS 19 HN LYS 19 -8.022 3.965 2.121
140 HA LYS 19 HA LYS 19 -5.780 4.765 3.662
141 HB2 LYS 19 HB2 LYS 19 -7.806 3.570 4.539
142 HB3 LYS 19 HB1 LYS 19 -7.226 2.109 3.755
143 HG2 LYS 19 HG2 LYS 19 -5.257 2.092 5.149
144 HG3 LYS 19 HG1 LYS 19 -5.723 3.632 5.874
145 HD2 LYS 19 HD2 LYS 19 -7.788 2.550 6.724
146 HD3 LYS 19 HD1 LYS 19 -7.202 1.010 6.090
147 HE2 LYS 19 HE2 LYS 19 -5.274 1.105 7.547
148 HE3 LYS 19 HE1 LYS 19 -5.745 2.704 8.118
149 HZ1 LYS 19 HZ1 LYS 19 -7.741 1.738 9.074
150 HZ2 LYS 19 HZ2 LYS 19 -6.361 0.984 9.694
151 HZ3 LYS 19 HZ3 LYS 19 -7.293 0.202 8.523
152 HN1 0A1 20 HN 0A1 20 -6.337 2.228 1.293
153 HA 0A1 20 HA 0A1 20 -3.845 0.946 1.410
154 HBC1 0A1 20 HB1 0A1 20 -5.755 1.355 -0.906
155 HBC2 0A1 20 HB2 0A1 20 -5.726 -0.013 0.200
156 HD1 0A1 20 HD1 0A1 20 -4.587 1.237 -2.924
157 HD2 0A1 20 HD2 0A1 20 -3.589 -1.468 0.200
158 HE1 0A1 20 HE1 0A1 20 -3.105 0.031 -4.457
159 HE2 0A1 20 HE2 0A1 20 -2.105 -2.694 -1.328
160 HMC1 0A1 20 HM1 0A1 20 -2.797 -1.459 -5.450
161 HMC2 0A1 20 HM2 0A1 20 -3.087 -3.123 -4.946
162 HMC3 0A1 20 HM3 0A1 20 -1.610 -2.717 -5.810
163 H GLN 21 HN GLN 21 -4.975 3.704 -0.501
164 HA GLN 21 HA GLN 21 -2.609 4.225 -1.914
165 HB2 GLN 21 HB2 GLN 21 -4.757 6.113 -0.941
166 HB3 GLN 21 HB1 GLN 21 -3.506 6.551 -2.090
167 HG2 GLN 21 HG2 GLN 21 -4.347 4.931 -3.672
168 HG3 GLN 21 HG1 GLN 21 -5.548 4.386 -2.501
169 HE21 GLN 21 HE21 GLN 21 -7.260 4.888 -3.842
170 HE22 GLN 21 HE22 GLN 21 -7.747 6.513 -4.166
171 H ALA 22 HN ALA 22 -3.772 5.424 1.195
172 HA ALA 22 HA ALA 22 -1.603 7.131 1.746
173 HB1 ALA 22 HB1 ALA 22 -3.459 5.732 3.669
174 HB2 ALA 22 HB2 ALA 22 -3.735 7.301 2.912
175 HB3 ALA 22 HB3 ALA 22 -2.411 7.095 4.059
176 H ASP 23 HN ASP 23 -2.053 3.694 2.197
177 HA ASP 23 HA ASP 23 0.215 3.362 3.932
178 HB2 ASP 23 HB2 ASP 23 -1.822 1.815 3.785
179 HB3 ASP 23 HB1 ASP 23 -1.099 1.184 2.309
180 H LEU 24 HN LEU 24 -0.438 3.159 0.494
181 HA LEU 24 HA LEU 24 1.965 2.005 -0.358
182 HB2 LEU 24 HB2 LEU 24 0.186 4.021 -1.717
183 HB3 LEU 24 HB1 LEU 24 1.542 3.237 -2.502
184 HG LEU 24 HG LEU 24 -0.936 1.875 -1.447
185 HD11 LEU 24 HD11 LEU 24 0.073 2.339 -4.245
186 HD12 LEU 24 HD12 LEU 24 -1.307 3.137 -3.490
187 HD13 LEU 24 HD13 LEU 24 -1.354 1.402 -3.808
188 HD21 LEU 24 HD21 LEU 24 0.993 0.434 -1.159
189 HD22 LEU 24 HD22 LEU 24 1.494 0.733 -2.822
190 HD23 LEU 24 HD23 LEU 24 0.001 -0.145 -2.496
191 H ALA 25 HN ALA 25 1.190 5.235 0.672
192 HA ALA 25 HA ALA 25 3.450 6.573 -0.303
193 HB1 ALA 25 HB1 ALA 25 1.842 7.141 2.177
194 HB2 ALA 25 HB2 ALA 25 1.492 7.742 0.557
195 HB3 ALA 25 HB3 ALA 25 2.956 8.263 1.395
196 H LYS 26 HN LYS 26 2.990 4.456 2.370
197 HA LYS 26 HA LYS 26 5.616 5.014 3.488
198 HB2 LYS 26 HB2 LYS 26 3.495 3.010 4.287
199 HB3 LYS 26 HB1 LYS 26 4.990 3.304 5.157
200 HG2 LYS 26 HG2 LYS 26 4.285 5.601 5.601
201 HG3 LYS 26 HG1 LYS 26 2.779 5.298 4.732
202 HD2 LYS 26 HD2 LYS 26 2.430 5.112 7.131
203 HD3 LYS 26 HD1 LYS 26 2.208 3.546 6.351
204 HE2 LYS 26 HE2 LYS 26 4.497 2.919 7.010
205 HE3 LYS 26 HE1 LYS 26 4.673 4.469 7.827
206 HZ1 LYS 26 HZ1 LYS 26 2.914 3.871 9.328
207 HZ2 LYS 26 HZ2 LYS 26 4.084 2.649 9.338
208 HZ3 LYS 26 HZ3 LYS 26 2.635 2.423 8.501
209 HN1 0A1 27 HN 0A1 27 3.824 2.363 1.994
210 HA 0A1 27 HA 0A1 27 5.853 0.438 2.068
211 HBC1 0A1 27 HB1 0A1 27 3.488 0.745 0.213
212 HBC2 0A1 27 HB2 0A1 27 3.555 -0.193 1.699
213 HD1 0A1 27 HD1 0A1 27 3.621 -0.437 -1.759
214 HD2 0A1 27 HD2 0A1 27 5.554 -2.002 1.690
215 HE1 0A1 27 HE1 0A1 27 4.292 -2.408 -3.044
216 HE2 0A1 27 HE2 0A1 27 6.229 -3.991 0.415
217 HMC1 0A1 27 HM1 0A1 27 4.700 -5.720 -3.411
218 HMC2 0A1 27 HM2 0A1 27 5.251 -4.189 -4.100
219 HMC3 0A1 27 HM3 0A1 27 3.858 -4.216 -3.025
220 H GLN 28 HN GLN 28 4.842 2.520 -0.652
221 HA GLN 28 HA GLN 28 6.797 1.539 -2.441
222 HB2 GLN 28 HB2 GLN 28 5.287 4.158 -2.458
223 HB3 GLN 28 HB1 GLN 28 6.238 3.538 -3.803
224 HG2 GLN 28 HG2 GLN 28 4.770 1.636 -4.017
225 HG3 GLN 28 HG1 GLN 28 3.860 2.144 -2.596
226 HE21 GLN 28 HE21 GLN 28 2.967 1.692 -5.323
227 HE22 GLN 28 HE22 GLN 28 2.248 3.174 -5.851
228 H LYS 29 HN LYS 29 6.821 4.090 -0.060
229 HA LYS 29 HA LYS 29 9.097 5.488 -0.869
230 HB2 LYS 29 HB2 LYS 29 7.412 6.123 0.917
231 HB3 LYS 29 HB1 LYS 29 8.231 4.987 1.978
232 HG2 LYS 29 HG2 LYS 29 10.338 6.294 1.523
233 HG3 LYS 29 HG1 LYS 29 9.300 7.514 0.788
234 HD2 LYS 29 HD2 LYS 29 9.174 6.522 3.634
235 HD3 LYS 29 HD1 LYS 29 9.758 8.095 3.100
236 HE2 LYS 29 HE2 LYS 29 6.938 7.057 2.820
237 HE3 LYS 29 HE1 LYS 29 7.492 8.239 4.004
238 HZ1 LYS 29 HZ1 LYS 29 7.453 8.584 1.058
239 HZ2 LYS 29 HZ2 LYS 29 8.094 9.705 2.151
240 HZ3 LYS 29 HZ3 LYS 29 6.442 9.350 2.175
241 H ASP 30 HN ASP 30 8.754 2.906 1.548
242 HA ASP 30 HA ASP 30 11.541 2.566 1.943
243 HB2 ASP 30 HB2 ASP 30 9.596 1.848 3.478
244 HB3 ASP 30 HB1 ASP 30 9.486 0.423 2.451
245 H LEU 31 HN LEU 31 9.167 1.058 -0.160
246 HA LEU 31 HA LEU 31 10.714 -1.093 -1.078
247 HB2 LEU 31 HB2 LEU 31 8.241 -0.769 -1.380
248 HB3 LEU 31 HB1 LEU 31 8.601 0.416 -2.618
249 HG LEU 31 HG LEU 31 9.846 -1.456 -3.832
250 HD11 LEU 31 HD11 LEU 31 10.059 -3.052 -2.057
251 HD12 LEU 31 HD12 LEU 31 9.014 -3.733 -3.301
252 HD13 LEU 31 HD13 LEU 31 8.313 -3.085 -1.818
253 HD21 LEU 31 HD21 LEU 31 7.703 -0.571 -4.574
254 HD22 LEU 31 HD22 LEU 31 6.860 -1.652 -3.464
255 HD23 LEU 31 HD23 LEU 31 7.779 -2.316 -4.815
256 H ALA 32 HN ALA 32 10.418 2.235 -2.224
257 HA ALA 32 HA ALA 32 12.053 1.982 -4.510
258 HB1 ALA 32 HB1 ALA 32 10.585 3.903 -4.130
259 HB2 ALA 32 HB2 ALA 32 12.249 4.412 -4.418
260 HB3 ALA 32 HB3 ALA 32 11.597 4.411 -2.779
261 H ASP 33 HN ASP 33 12.764 2.619 -1.133
262 HA ASP 33 HA ASP 33 15.549 3.127 -1.498
263 HB2 ASP 33 HB2 ASP 33 14.475 3.971 0.479
264 HB3 ASP 33 HB1 ASP 33 13.905 2.365 0.920
265 HN1 0A1 34 HN 0A1 34 13.601 0.309 -0.746
266 HA 0A1 34 HA 0A1 34 15.647 -1.552 -0.305
267 HBC1 0A1 34 HB1 0A1 34 12.882 -1.915 -1.450
268 HBC2 0A1 34 HB2 0A1 34 13.333 -2.029 0.243
269 HD1 0A1 34 HD1 0A1 34 15.266 -3.815 0.709
270 HD2 0A1 34 HD2 0A1 34 12.622 -3.879 -2.623
271 HE1 0A1 34 HE1 0A1 34 15.687 -6.208 0.435
272 HE2 0A1 34 HE2 0A1 34 13.039 -6.279 -2.916
273 HMC1 0A1 34 HM1 0A1 34 16.230 -9.033 -1.289
274 HMC2 0A1 34 HM2 0A1 34 15.556 -8.477 0.245
275 HMC3 0A1 34 HM3 0A1 34 16.511 -7.379 -0.744
276 HN1 NH2 35 HN1 NH2 35 14.179 -0.954 -2.700
277 HN2 NH2 35 HN2 NH2 35 14.461 -1.117 -4.398
Start of MODEL 18
1 H1 ACE 0 HA1 ACE 0 14.212 -7.795 3.040
2 H2 ACE 0 HA2 ACE 0 13.115 -8.738 2.036
3 H3 ACE 0 HA3 ACE 0 12.809 -8.633 3.767
4 HA PRO 1 HA PRO 1 11.127 -4.985 1.012
5 HB2 PRO 1 HB2 PRO 1 8.622 -5.981 0.406
6 HB3 PRO 1 HB1 PRO 1 10.014 -6.024 -0.689
7 HG2 PRO 1 HG2 PRO 1 8.896 -8.172 1.022
8 HG3 PRO 1 HG1 PRO 1 9.603 -8.268 -0.601
9 HD2 PRO 1 HD2 PRO 1 10.954 -9.018 1.613
10 HD3 PRO 1 HD1 PRO 1 11.755 -8.326 0.188
11 HA PRO 2 HA PRO 2 8.955 -3.516 4.545
12 HB2 PRO 2 HB2 PRO 2 7.479 -1.514 3.400
13 HB3 PRO 2 HB1 PRO 2 9.217 -1.388 3.724
14 HG2 PRO 2 HG2 PRO 2 7.814 -1.966 1.173
15 HG3 PRO 2 HG1 PRO 2 9.261 -0.987 1.472
16 HD2 PRO 2 HD2 PRO 2 9.365 -3.504 0.474
17 HD3 PRO 2 HD1 PRO 2 10.655 -2.802 1.467
18 H THR 3 HN THR 3 6.670 -2.823 5.227
19 HA THR 3 HA THR 3 4.966 -5.040 4.877
20 HB THR 3 HB THR 3 3.333 -3.679 6.199
21 HG1 THR 3 HG1 THR 3 4.162 -1.609 5.385
22 HG21 THR 3 HG21 THR 3 4.672 -3.655 8.256
23 HG22 THR 3 HG22 THR 3 6.141 -3.818 7.292
24 HG23 THR 3 HG23 THR 3 4.953 -5.122 7.317
25 H LYS 4 HN LYS 4 4.087 -5.393 2.918
26 HA LYS 4 HA LYS 4 3.155 -3.196 1.312
27 HB2 LYS 4 HB2 LYS 4 2.598 -4.907 -0.344
28 HB3 LYS 4 HB1 LYS 4 4.268 -4.982 0.187
29 HG2 LYS 4 HG2 LYS 4 3.750 -6.875 1.610
30 HG3 LYS 4 HG1 LYS 4 2.050 -6.784 1.124
31 HD2 LYS 4 HD2 LYS 4 2.790 -7.045 -1.225
32 HD3 LYS 4 HD1 LYS 4 4.425 -7.343 -0.635
33 HE2 LYS 4 HE2 LYS 4 3.638 -9.279 0.613
34 HE3 LYS 4 HE1 LYS 4 1.992 -8.983 0.058
35 HZ1 LYS 4 HZ1 LYS 4 3.094 -10.698 -1.247
36 HZ2 LYS 4 HZ2 LYS 4 4.306 -9.608 -1.691
37 HZ3 LYS 4 HZ3 LYS 4 2.714 -9.358 -2.205
38 HA PRO 5 HA PRO 5 -0.966 -3.296 2.880
39 HB2 PRO 5 HB2 PRO 5 -1.805 -1.904 0.450
40 HB3 PRO 5 HB1 PRO 5 -1.742 -1.301 2.114
41 HG2 PRO 5 HG2 PRO 5 -0.084 -0.423 0.192
42 HG3 PRO 5 HG1 PRO 5 0.383 -0.517 1.901
43 HD2 PRO 5 HD2 PRO 5 1.060 -2.372 -0.339
44 HD3 PRO 5 HD1 PRO 5 2.071 -1.792 1.001
45 H THR 6 HN THR 6 -2.851 -4.419 2.594
46 HA THR 6 HA THR 6 -2.880 -6.496 0.660
47 HB THR 6 HB THR 6 -3.907 -6.925 2.783
48 HG1 THR 6 HG1 THR 6 -5.202 -8.145 1.672
49 HG21 THR 6 HG21 THR 6 -5.933 -5.772 3.540
50 HG22 THR 6 HG22 THR 6 -5.838 -4.694 2.147
51 HG23 THR 6 HG23 THR 6 -4.576 -4.657 3.379
52 H LYS 7 HN LYS 7 -4.054 -6.714 -1.184
53 HA LYS 7 HA LYS 7 -4.311 -4.290 -2.636
54 HB2 LYS 7 HB2 LYS 7 -5.098 -7.082 -3.471
55 HB3 LYS 7 HB1 LYS 7 -4.797 -5.718 -4.540
56 HG2 LYS 7 HG2 LYS 7 -2.765 -7.047 -2.759
57 HG3 LYS 7 HG1 LYS 7 -2.908 -7.248 -4.506
58 HD2 LYS 7 HD2 LYS 7 -2.381 -4.923 -4.860
59 HD3 LYS 7 HD1 LYS 7 -2.388 -4.620 -3.123
60 HE2 LYS 7 HE2 LYS 7 -0.505 -6.533 -4.487
61 HE3 LYS 7 HE1 LYS 7 -0.116 -4.851 -4.144
62 HZ1 LYS 7 HZ1 LYS 7 0.757 -6.243 -2.421
63 HZ2 LYS 7 HZ2 LYS 7 -0.749 -6.956 -2.151
64 HZ3 LYS 7 HZ3 LYS 7 -0.508 -5.325 -1.772
65 HA PRO 8 HA PRO 8 -8.663 -3.330 -2.377
66 HB2 PRO 8 HB2 PRO 8 -8.424 -2.694 -5.248
67 HB3 PRO 8 HB1 PRO 8 -8.957 -1.663 -3.908
68 HG2 PRO 8 HG2 PRO 8 -6.602 -1.301 -5.063
69 HG3 PRO 8 HG1 PRO 8 -6.828 -1.084 -3.316
70 HD2 PRO 8 HD2 PRO 8 -5.549 -3.332 -4.782
71 HD3 PRO 8 HD1 PRO 8 -5.118 -2.608 -3.226
72 H GLY 9 HN GLY 9 -8.543 -5.948 -2.510
73 HA2 GLY 9 HA2 GLY 9 -10.316 -6.774 -4.680
74 HA3 GLY 9 HA1 GLY 9 -9.716 -7.800 -3.382
75 H ASP 10 HN ASP 10 -10.517 -7.314 -1.220
76 HA ASP 10 HA ASP 10 -13.248 -6.299 -1.187
77 HB2 ASP 10 HB2 ASP 10 -13.418 -7.277 1.000
78 HB3 ASP 10 HB1 ASP 10 -12.687 -8.470 -0.055
79 H ASN 11 HN ASN 11 -10.295 -5.077 -1.115
80 HA ASN 11 HA ASN 11 -10.776 -3.114 1.017
81 HB2 ASN 11 HB2 ASN 11 -8.230 -3.781 -0.487
82 HB3 ASN 11 HB1 ASN 11 -8.371 -2.535 0.744
83 HD21 ASN 11 HD21 ASN 11 -8.046 -5.886 0.091
84 HD22 ASN 11 HD22 ASN 11 -7.887 -6.411 1.731
85 H ALA 12 HN ALA 12 -11.937 -3.254 -1.779
86 HA ALA 12 HA ALA 12 -10.673 -0.931 -3.020
87 HB1 ALA 12 HB1 ALA 12 -11.040 -2.886 -4.427
88 HB2 ALA 12 HB2 ALA 12 -11.951 -1.490 -5.004
89 HB3 ALA 12 HB3 ALA 12 -12.776 -2.780 -4.128
90 H THR 13 HN THR 13 -12.926 -1.355 -0.761
91 HA THR 13 HA THR 13 -15.008 0.389 -1.516
92 HB THR 13 HB THR 13 -15.150 0.809 1.011
93 HG1 THR 13 HG1 THR 13 -13.906 -0.739 2.245
94 HG21 THR 13 HG21 THR 13 -15.225 -2.048 0.049
95 HG22 THR 13 HG22 THR 13 -16.506 -0.858 -0.169
96 HG23 THR 13 HG23 THR 13 -16.069 -1.392 1.451
97 HA PRO 14 HA PRO 14 -13.088 4.352 -1.847
98 HB2 PRO 14 HB2 PRO 14 -15.236 5.303 0.000
99 HB3 PRO 14 HB1 PRO 14 -14.744 5.939 -1.581
100 HG2 PRO 14 HG2 PRO 14 -16.963 4.514 -1.313
101 HG3 PRO 14 HG1 PRO 14 -15.931 4.367 -2.749
102 HD2 PRO 14 HD2 PRO 14 -16.280 2.485 -0.486
103 HD3 PRO 14 HD1 PRO 14 -15.886 2.159 -2.180
104 H GLU 15 HN GLU 15 -14.166 3.329 1.358
105 HA GLU 15 HA GLU 15 -12.509 5.102 2.826
106 HB2 GLU 15 HB2 GLU 15 -13.915 2.551 3.553
107 HB3 GLU 15 HB1 GLU 15 -12.998 3.497 4.713
108 HG2 GLU 15 HG2 GLU 15 -15.362 4.476 3.133
109 HG3 GLU 15 HG1 GLU 15 -15.382 3.980 4.823
110 H LYS 16 HN LYS 16 -12.166 1.692 1.909
111 HA LYS 16 HA LYS 16 -9.642 1.478 3.301
112 HB2 LYS 16 HB2 LYS 16 -11.459 -0.331 3.056
113 HB3 LYS 16 HB1 LYS 16 -10.810 -0.577 1.445
114 HG2 LYS 16 HG2 LYS 16 -9.898 -2.182 3.024
115 HG3 LYS 16 HG1 LYS 16 -8.636 -1.127 2.386
116 HD2 LYS 16 HD2 LYS 16 -8.521 0.112 4.394
117 HD3 LYS 16 HD1 LYS 16 -10.027 -0.582 4.996
118 HE2 LYS 16 HE2 LYS 16 -8.043 -1.527 6.101
119 HE3 LYS 16 HE1 LYS 16 -8.980 -2.743 5.239
120 HZ1 LYS 16 HZ1 LYS 16 -7.387 -2.661 3.438
121 HZ2 LYS 16 HZ2 LYS 16 -6.598 -3.001 4.895
122 HZ3 LYS 16 HZ3 LYS 16 -6.502 -1.454 4.229
123 H LEU 17 HN LEU 17 -10.781 1.978 0.067
124 HA LEU 17 HA LEU 17 -8.444 1.358 -1.356
125 HB2 LEU 17 HB2 LEU 17 -10.689 1.723 -2.347
126 HB3 LEU 17 HB1 LEU 17 -10.555 3.427 -1.973
127 HG LEU 17 HG LEU 17 -8.646 3.605 -3.535
128 HD11 LEU 17 HD11 LEU 17 -9.249 0.693 -3.984
129 HD12 LEU 17 HD12 LEU 17 -7.704 1.439 -3.566
130 HD13 LEU 17 HD13 LEU 17 -8.396 1.684 -5.165
131 HD21 LEU 17 HD21 LEU 17 -11.147 2.408 -4.716
132 HD22 LEU 17 HD22 LEU 17 -9.973 3.413 -5.567
133 HD23 LEU 17 HD23 LEU 17 -10.930 4.096 -4.253
134 H ALA 18 HN ALA 18 -9.576 4.351 0.144
135 HA ALA 18 HA ALA 18 -7.361 5.956 -0.586
136 HB1 ALA 18 HB1 ALA 18 -9.196 6.200 1.802
137 HB2 ALA 18 HB2 ALA 18 -9.475 6.904 0.210
138 HB3 ALA 18 HB3 ALA 18 -8.120 7.457 1.193
139 H LYS 19 HN LYS 19 -8.047 3.859 2.154
140 HA LYS 19 HA LYS 19 -5.717 4.426 3.633
141 HB2 LYS 19 HB2 LYS 19 -7.653 3.299 4.618
142 HB3 LYS 19 HB1 LYS 19 -7.407 1.919 3.559
143 HG2 LYS 19 HG2 LYS 19 -6.600 1.458 5.799
144 HG3 LYS 19 HG1 LYS 19 -5.271 1.458 4.639
145 HD2 LYS 19 HD2 LYS 19 -4.700 3.753 5.320
146 HD3 LYS 19 HD1 LYS 19 -6.008 3.714 6.507
147 HE2 LYS 19 HE2 LYS 19 -4.931 1.868 7.658
148 HE3 LYS 19 HE1 LYS 19 -3.654 1.833 6.445
149 HZ1 LYS 19 HZ1 LYS 19 -2.991 4.053 7.130
150 HZ2 LYS 19 HZ2 LYS 19 -2.950 2.986 8.441
151 HZ3 LYS 19 HZ3 LYS 19 -4.222 4.087 8.290
152 HN1 0A1 20 HN 0A1 20 -6.436 2.063 1.103
153 HA 0A1 20 HA 0A1 20 -4.004 0.665 1.152
154 HBC1 0A1 20 HB1 0A1 20 -5.908 1.233 -1.136
155 HBC2 0A1 20 HB2 0A1 20 -5.896 -0.188 -0.101
156 HD1 0A1 20 HD1 0A1 20 -4.898 1.083 -3.218
157 HD2 0A1 20 HD2 0A1 20 -3.642 -1.571 -0.147
158 HE1 0A1 20 HE1 0A1 20 -3.423 -0.046 -4.814
159 HE2 0A1 20 HE2 0A1 20 -2.161 -2.722 -1.737
160 HMC1 0A1 20 HM1 0A1 20 -2.201 -2.956 -6.125
161 HMC2 0A1 20 HM2 0A1 20 -1.903 -1.214 -6.131
162 HMC3 0A1 20 HM3 0A1 20 -3.445 -1.838 -5.555
163 H GLN 21 HN GLN 21 -4.995 3.521 -0.700
164 HA GLN 21 HA GLN 21 -2.561 3.914 -2.052
165 HB2 GLN 21 HB2 GLN 21 -4.768 5.805 -1.269
166 HB3 GLN 21 HB1 GLN 21 -3.381 6.313 -2.222
167 HG2 GLN 21 HG2 GLN 21 -5.413 4.225 -2.946
168 HG3 GLN 21 HG1 GLN 21 -5.226 5.818 -3.676
169 HE21 GLN 21 HE21 GLN 21 -5.131 3.186 -4.921
170 HE22 GLN 21 HE22 GLN 21 -3.589 3.062 -5.689
171 H ALA 22 HN ALA 22 -3.795 5.276 0.959
172 HA ALA 22 HA ALA 22 -1.581 6.899 1.539
173 HB1 ALA 22 HB1 ALA 22 -3.461 5.591 3.502
174 HB2 ALA 22 HB2 ALA 22 -3.769 7.102 2.648
175 HB3 ALA 22 HB3 ALA 22 -2.441 6.997 3.804
176 H ASP 23 HN ASP 23 -2.246 3.520 2.277
177 HA ASP 23 HA ASP 23 0.041 3.164 3.953
178 HB2 ASP 23 HB2 ASP 23 -2.128 1.761 3.881
179 HB3 ASP 23 HB1 ASP 23 -1.392 0.947 2.507
180 H LEU 24 HN LEU 24 -0.637 2.836 0.537
181 HA LEU 24 HA LEU 24 1.730 1.562 -0.271
182 HB2 LEU 24 HB2 LEU 24 -0.126 3.479 -1.632
183 HB3 LEU 24 HB1 LEU 24 1.343 2.943 -2.421
184 HG LEU 24 HG LEU 24 -0.896 1.143 -1.493
185 HD11 LEU 24 HD11 LEU 24 -1.328 0.858 -3.881
186 HD12 LEU 24 HD12 LEU 24 -0.074 2.042 -4.249
187 HD13 LEU 24 HD13 LEU 24 -1.529 2.538 -3.386
188 HD21 LEU 24 HD21 LEU 24 1.282 0.037 -1.416
189 HD22 LEU 24 HD22 LEU 24 1.606 0.547 -3.071
190 HD23 LEU 24 HD23 LEU 24 0.302 -0.592 -2.740
191 H ALA 25 HN ALA 25 1.034 4.881 0.583
192 HA ALA 25 HA ALA 25 3.316 6.091 -0.494
193 HB1 ALA 25 HB1 ALA 25 1.402 7.372 0.311
194 HB2 ALA 25 HB2 ALA 25 2.892 7.908 1.087
195 HB3 ALA 25 HB3 ALA 25 1.763 6.877 1.966
196 H LYS 26 HN LYS 26 2.778 4.359 2.463
197 HA LYS 26 HA LYS 26 5.377 4.917 3.561
198 HB2 LYS 26 HB2 LYS 26 3.304 2.854 4.336
199 HB3 LYS 26 HB1 LYS 26 4.747 3.235 5.259
200 HG2 LYS 26 HG2 LYS 26 3.934 5.502 5.621
201 HG3 LYS 26 HG1 LYS 26 2.493 5.140 4.665
202 HD2 LYS 26 HD2 LYS 26 1.836 3.433 6.272
203 HD3 LYS 26 HD1 LYS 26 3.300 3.730 7.209
204 HE2 LYS 26 HE2 LYS 26 1.115 5.743 6.694
205 HE3 LYS 26 HE1 LYS 26 1.322 4.827 8.182
206 HZ1 LYS 26 HZ1 LYS 26 3.246 6.787 7.054
207 HZ2 LYS 26 HZ2 LYS 26 3.498 5.875 8.456
208 HZ3 LYS 26 HZ3 LYS 26 2.256 7.020 8.404
209 HN1 0A1 27 HN 0A1 27 3.764 2.184 2.002
210 HA 0A1 27 HA 0A1 27 5.885 0.351 2.176
211 HBC1 0A1 27 HB1 0A1 27 3.535 0.552 0.295
212 HBC2 0A1 27 HB2 0A1 27 3.692 -0.467 1.719
213 HD1 0A1 27 HD1 0A1 27 3.763 -0.472 -1.752
214 HD2 0A1 27 HD2 0A1 27 5.798 -2.139 1.587
215 HE1 0A1 27 HE1 0A1 27 4.572 -2.293 -3.172
216 HE2 0A1 27 HE2 0A1 27 6.616 -3.982 0.178
217 HMC1 0A1 27 HM1 0A1 27 5.155 -5.581 -3.687
218 HMC2 0A1 27 HM2 0A1 27 5.616 -4.013 -4.358
219 HMC3 0A1 27 HM3 0A1 27 4.254 -4.126 -3.248
220 H GLN 28 HN GLN 28 4.872 2.374 -0.586
221 HA GLN 28 HA GLN 28 6.917 1.454 -2.296
222 HB2 GLN 28 HB2 GLN 28 5.281 3.985 -2.429
223 HB3 GLN 28 HB1 GLN 28 6.281 3.361 -3.734
224 HG2 GLN 28 HG2 GLN 28 4.905 1.359 -3.854
225 HG3 GLN 28 HG1 GLN 28 3.922 1.946 -2.513
226 HE21 GLN 28 HE21 GLN 28 3.123 1.264 -5.218
227 HE22 GLN 28 HE22 GLN 28 2.403 2.692 -5.884
228 H LYS 29 HN LYS 29 6.871 3.902 0.147
229 HA LYS 29 HA LYS 29 9.050 5.462 -0.669
230 HB2 LYS 29 HB2 LYS 29 7.512 6.141 1.099
231 HB3 LYS 29 HB1 LYS 29 8.025 4.788 2.095
232 HG2 LYS 29 HG2 LYS 29 10.275 5.737 2.193
233 HG3 LYS 29 HG1 LYS 29 9.722 7.112 1.244
234 HD2 LYS 29 HD2 LYS 29 8.651 6.298 3.945
235 HD3 LYS 29 HD1 LYS 29 9.774 7.625 3.647
236 HE2 LYS 29 HE2 LYS 29 8.104 8.757 2.291
237 HE3 LYS 29 HE1 LYS 29 6.986 7.414 2.514
238 HZ1 LYS 29 HZ1 LYS 29 6.464 9.219 4.004
239 HZ2 LYS 29 HZ2 LYS 29 8.023 9.191 4.655
240 HZ3 LYS 29 HZ3 LYS 29 6.984 7.880 4.893
241 H ASP 30 HN ASP 30 8.935 2.844 1.745
242 HA ASP 30 HA ASP 30 11.757 2.593 1.937
243 HB2 ASP 30 HB2 ASP 30 10.113 1.880 3.695
244 HB3 ASP 30 HB1 ASP 30 9.666 0.529 2.662
245 H LEU 31 HN LEU 31 9.296 1.106 -0.040
246 HA LEU 31 HA LEU 31 10.764 -1.043 -1.071
247 HB2 LEU 31 HB2 LEU 31 8.306 -0.724 -1.281
248 HB3 LEU 31 HB1 LEU 31 8.608 0.550 -2.445
249 HG LEU 31 HG LEU 31 9.809 -1.205 -3.840
250 HD11 LEU 31 HD11 LEU 31 8.437 -2.975 -1.836
251 HD12 LEU 31 HD12 LEU 31 10.153 -2.928 -2.243
252 HD13 LEU 31 HD13 LEU 31 8.986 -3.530 -3.417
253 HD21 LEU 31 HD21 LEU 31 6.848 -1.479 -3.351
254 HD22 LEU 31 HD22 LEU 31 7.712 -2.029 -4.787
255 HD23 LEU 31 HD23 LEU 31 7.624 -0.308 -4.418
256 H ALA 32 HN ALA 32 10.627 2.338 -1.996
257 HA ALA 32 HA ALA 32 11.939 2.137 -4.477
258 HB1 ALA 32 HB1 ALA 32 11.957 4.438 -2.527
259 HB2 ALA 32 HB2 ALA 32 10.743 4.147 -3.773
260 HB3 ALA 32 HB3 ALA 32 12.405 4.518 -4.231
261 H ASP 33 HN ASP 33 13.120 2.168 -1.196
262 HA ASP 33 HA ASP 33 15.891 2.447 -1.941
263 HB2 ASP 33 HB2 ASP 33 15.036 3.177 0.279
264 HB3 ASP 33 HB1 ASP 33 14.673 1.497 0.669
265 HN1 0A1 34 HN 0A1 34 13.639 -0.105 -1.167
266 HA 0A1 34 HA 0A1 34 15.417 -2.270 -0.998
267 HBC1 0A1 34 HB1 0A1 34 12.540 -2.263 -1.896
268 HBC2 0A1 34 HB2 0A1 34 13.066 -2.294 -0.221
269 HD1 0A1 34 HD1 0A1 34 11.948 -4.267 -2.861
270 HD2 0A1 34 HD2 0A1 34 14.783 -4.282 0.309
271 HE1 0A1 34 HE1 0A1 34 12.006 -6.717 -2.935
272 HE2 0A1 34 HE2 0A1 34 14.853 -6.732 0.247
273 HMC1 0A1 34 HM1 0A1 34 14.997 -9.644 -1.540
274 HMC2 0A1 34 HM2 0A1 34 14.635 -9.068 0.088
275 HMC3 0A1 34 HM3 0A1 34 15.464 -8.015 -1.049
276 HN1 NH2 35 HN1 NH2 35 14.228 -1.203 -3.093
277 HN2 NH2 35 HN2 NH2 35 14.168 -0.945 -4.800
Start of MODEL 19
1 H1 ACE 0 HA1 ACE 0 12.379 -9.777 3.800
2 H2 ACE 0 HA2 ACE 0 13.561 -8.875 4.747
3 H3 ACE 0 HA3 ACE 0 13.991 -9.398 3.120
4 HA PRO 1 HA PRO 1 11.593 -6.026 1.291
5 HB2 PRO 1 HB2 PRO 1 8.918 -7.232 1.177
6 HB3 PRO 1 HB1 PRO 1 9.984 -6.743 -0.151
7 HG2 PRO 1 HG2 PRO 1 9.465 -9.320 0.407
8 HG3 PRO 1 HG1 PRO 1 11.006 -8.768 -0.277
9 HD2 PRO 1 HD2 PRO 1 10.361 -9.554 2.523
10 HD3 PRO 1 HD1 PRO 1 11.840 -9.827 1.581
11 HA PRO 2 HA PRO 2 9.388 -3.752 4.442
12 HB2 PRO 2 HB2 PRO 2 7.752 -2.500 2.328
13 HB3 PRO 2 HB1 PRO 2 8.892 -1.748 3.456
14 HG2 PRO 2 HG2 PRO 2 9.436 -1.978 0.860
15 HG3 PRO 2 HG1 PRO 2 10.694 -2.104 2.106
16 HD2 PRO 2 HD2 PRO 2 9.364 -4.268 0.542
17 HD3 PRO 2 HD1 PRO 2 11.060 -4.112 1.046
18 H THR 3 HN THR 3 7.181 -3.347 5.269
19 HA THR 3 HA THR 3 5.494 -5.605 5.035
20 HB THR 3 HB THR 3 3.874 -4.129 6.332
21 HG1 THR 3 HG1 THR 3 4.942 -2.145 5.489
22 HG21 THR 3 HG21 THR 3 5.235 -4.198 8.384
23 HG22 THR 3 HG22 THR 3 6.670 -4.501 7.405
24 HG23 THR 3 HG23 THR 3 5.367 -5.690 7.453
25 H LYS 4 HN LYS 4 4.283 -6.038 3.274
26 HA LYS 4 HA LYS 4 3.594 -3.864 1.502
27 HB2 LYS 4 HB2 LYS 4 2.797 -5.686 -0.017
28 HB3 LYS 4 HB1 LYS 4 4.502 -5.744 0.374
29 HG2 LYS 4 HG2 LYS 4 2.744 -7.346 2.101
30 HG3 LYS 4 HG1 LYS 4 2.861 -7.870 0.421
31 HD2 LYS 4 HD2 LYS 4 5.337 -7.841 0.645
32 HD3 LYS 4 HD1 LYS 4 5.140 -7.471 2.360
33 HE2 LYS 4 HE2 LYS 4 5.525 -9.855 1.996
34 HE3 LYS 4 HE1 LYS 4 3.930 -9.559 2.684
35 HZ1 LYS 4 HZ1 LYS 4 3.815 -11.182 0.919
36 HZ2 LYS 4 HZ2 LYS 4 4.519 -10.103 -0.176
37 HZ3 LYS 4 HZ3 LYS 4 2.986 -9.784 0.459
38 HA PRO 5 HA PRO 5 -0.545 -3.633 2.879
39 HB2 PRO 5 HB2 PRO 5 -1.470 -2.338 0.532
40 HB3 PRO 5 HB1 PRO 5 -0.832 -1.567 1.990
41 HG2 PRO 5 HG2 PRO 5 0.353 -1.526 -0.520
42 HG3 PRO 5 HG1 PRO 5 1.134 -1.109 1.015
43 HD2 PRO 5 HD2 PRO 5 1.290 -3.627 -0.552
44 HD3 PRO 5 HD1 PRO 5 2.519 -2.830 0.451
45 H THR 6 HN THR 6 -2.801 -4.132 2.290
46 HA THR 6 HA THR 6 -2.935 -6.514 0.636
47 HB THR 6 HB THR 6 -4.041 -6.548 2.827
48 HG1 THR 6 HG1 THR 6 -5.612 -7.752 2.059
49 HG21 THR 6 HG21 THR 6 -6.103 -5.266 3.208
50 HG22 THR 6 HG22 THR 6 -5.858 -4.433 1.675
51 HG23 THR 6 HG23 THR 6 -4.711 -4.207 2.992
52 H LYS 7 HN LYS 7 -4.042 -6.674 -1.241
53 HA LYS 7 HA LYS 7 -4.508 -4.216 -2.659
54 HB2 LYS 7 HB2 LYS 7 -5.017 -7.052 -3.575
55 HB3 LYS 7 HB1 LYS 7 -4.874 -5.628 -4.596
56 HG2 LYS 7 HG2 LYS 7 -2.676 -6.838 -2.927
57 HG3 LYS 7 HG1 LYS 7 -2.850 -6.966 -4.678
58 HD2 LYS 7 HD2 LYS 7 -2.583 -4.561 -4.899
59 HD3 LYS 7 HD1 LYS 7 -2.488 -4.390 -3.150
60 HE2 LYS 7 HE2 LYS 7 -0.274 -4.306 -4.180
61 HE3 LYS 7 HE1 LYS 7 -0.440 -5.694 -3.108
62 HZ1 LYS 7 HZ1 LYS 7 0.664 -6.321 -5.141
63 HZ2 LYS 7 HZ2 LYS 7 -0.618 -5.740 -6.072
64 HZ3 LYS 7 HZ3 LYS 7 -0.844 -7.080 -5.067
65 HA PRO 8 HA PRO 8 -8.814 -4.216 -1.563
66 HB2 PRO 8 HB2 PRO 8 -9.313 -1.953 -3.209
67 HB3 PRO 8 HB1 PRO 8 -9.029 -1.975 -1.463
68 HG2 PRO 8 HG2 PRO 8 -7.350 -0.873 -3.374
69 HG3 PRO 8 HG1 PRO 8 -6.932 -1.236 -1.691
70 HD2 PRO 8 HD2 PRO 8 -6.263 -2.731 -4.159
71 HD3 PRO 8 HD1 PRO 8 -5.389 -2.622 -2.619
72 H GLY 9 HN GLY 9 -9.445 -6.082 -2.667
73 HA2 GLY 9 HA2 GLY 9 -10.401 -5.696 -5.415
74 HA3 GLY 9 HA1 GLY 9 -10.212 -7.243 -4.609
75 H ASP 10 HN ASP 10 -11.612 -7.568 -2.708
76 HA ASP 10 HA ASP 10 -14.341 -6.876 -3.366
77 HB2 ASP 10 HB2 ASP 10 -13.876 -9.169 -2.736
78 HB3 ASP 10 HB1 ASP 10 -13.168 -8.645 -1.215
79 H ASN 11 HN ASN 11 -11.930 -6.058 -1.053
80 HA ASN 11 HA ASN 11 -13.814 -4.507 0.558
81 HB2 ASN 11 HB2 ASN 11 -11.907 -6.028 1.506
82 HB3 ASN 11 HB1 ASN 11 -10.858 -4.674 1.100
83 HD21 ASN 11 HD21 ASN 11 -11.433 -5.762 3.698
84 HD22 ASN 11 HD22 ASN 11 -12.140 -4.490 4.634
85 H ALA 12 HN ALA 12 -12.940 -3.888 -2.225
86 HA ALA 12 HA ALA 12 -11.136 -1.686 -2.165
87 HB1 ALA 12 HB1 ALA 12 -11.441 -3.087 -4.132
88 HB2 ALA 12 HB2 ALA 12 -11.739 -1.385 -4.490
89 HB3 ALA 12 HB3 ALA 12 -13.095 -2.496 -4.291
90 H THR 13 HN THR 13 -13.428 -1.429 -0.392
91 HA THR 13 HA THR 13 -15.264 0.509 -1.237
92 HB THR 13 HB THR 13 -15.405 1.118 1.193
93 HG1 THR 13 HG1 THR 13 -13.797 -0.992 1.966
94 HG21 THR 13 HG21 THR 13 -15.421 -1.844 0.635
95 HG22 THR 13 HG22 THR 13 -16.737 -0.726 0.281
96 HG23 THR 13 HG23 THR 13 -16.262 -1.030 1.952
97 HA PRO 14 HA PRO 14 -12.968 4.266 -1.767
98 HB2 PRO 14 HB2 PRO 14 -14.935 5.472 0.133
99 HB3 PRO 14 HB1 PRO 14 -14.453 6.014 -1.487
100 HG2 PRO 14 HG2 PRO 14 -16.787 4.830 -1.097
101 HG3 PRO 14 HG1 PRO 14 -15.826 4.518 -2.555
102 HD2 PRO 14 HD2 PRO 14 -16.256 2.787 -0.182
103 HD3 PRO 14 HD1 PRO 14 -16.018 2.341 -1.883
104 H GLU 15 HN GLU 15 -13.990 3.350 1.472
105 HA GLU 15 HA GLU 15 -12.180 4.957 2.917
106 HB2 GLU 15 HB2 GLU 15 -13.579 2.400 3.641
107 HB3 GLU 15 HB1 GLU 15 -12.699 3.405 4.778
108 HG2 GLU 15 HG2 GLU 15 -15.125 4.216 3.200
109 HG3 GLU 15 HG1 GLU 15 -15.074 3.818 4.913
110 H LYS 16 HN LYS 16 -12.094 1.478 2.151
111 HA LYS 16 HA LYS 16 -9.505 1.094 3.277
112 HB2 LYS 16 HB2 LYS 16 -11.219 -0.692 3.060
113 HB3 LYS 16 HB1 LYS 16 -11.007 -0.654 1.320
114 HG2 LYS 16 HG2 LYS 16 -9.780 -2.506 2.174
115 HG3 LYS 16 HG1 LYS 16 -8.622 -1.279 1.657
116 HD2 LYS 16 HD2 LYS 16 -7.906 -2.191 3.765
117 HD3 LYS 16 HD1 LYS 16 -8.440 -0.530 4.017
118 HE2 LYS 16 HE2 LYS 16 -10.580 -1.328 4.860
119 HE3 LYS 16 HE1 LYS 16 -10.094 -2.995 4.559
120 HZ1 LYS 16 HZ1 LYS 16 -8.254 -2.640 6.149
121 HZ2 LYS 16 HZ2 LYS 16 -9.780 -2.501 6.856
122 HZ3 LYS 16 HZ3 LYS 16 -8.884 -1.110 6.508
123 H LEU 17 HN LEU 17 -10.753 1.674 0.066
124 HA LEU 17 HA LEU 17 -8.434 1.272 -1.426
125 HB2 LEU 17 HB2 LEU 17 -10.682 1.563 -2.371
126 HB3 LEU 17 HB1 LEU 17 -10.689 3.232 -1.844
127 HG LEU 17 HG LEU 17 -8.808 3.692 -3.406
128 HD11 LEU 17 HD11 LEU 17 -8.447 1.992 -5.212
129 HD12 LEU 17 HD12 LEU 17 -9.289 0.825 -4.191
130 HD13 LEU 17 HD13 LEU 17 -7.781 1.557 -3.641
131 HD21 LEU 17 HD21 LEU 17 -11.098 4.163 -4.040
132 HD22 LEU 17 HD22 LEU 17 -11.305 2.505 -4.600
133 HD23 LEU 17 HD23 LEU 17 -10.187 3.584 -5.435
134 H ALA 18 HN ALA 18 -9.701 4.200 0.136
135 HA ALA 18 HA ALA 18 -7.586 5.911 -0.604
136 HB1 ALA 18 HB1 ALA 18 -9.710 6.767 0.217
137 HB2 ALA 18 HB2 ALA 18 -8.384 7.359 1.215
138 HB3 ALA 18 HB3 ALA 18 -9.410 6.050 1.798
139 H LYS 19 HN LYS 19 -8.059 3.761 2.156
140 HA LYS 19 HA LYS 19 -5.786 4.466 3.634
141 HB2 LYS 19 HB2 LYS 19 -7.541 2.954 4.498
142 HB3 LYS 19 HB1 LYS 19 -7.044 1.726 3.339
143 HG2 LYS 19 HG2 LYS 19 -4.711 2.006 4.470
144 HG3 LYS 19 HG1 LYS 19 -5.655 2.680 5.798
145 HD2 LYS 19 HD2 LYS 19 -6.997 0.631 5.872
146 HD3 LYS 19 HD1 LYS 19 -6.037 -0.040 4.552
147 HE2 LYS 19 HE2 LYS 19 -5.104 0.662 7.329
148 HE3 LYS 19 HE1 LYS 19 -5.209 -0.941 6.606
149 HZ1 LYS 19 HZ1 LYS 19 -3.517 -0.205 4.980
150 HZ2 LYS 19 HZ2 LYS 19 -2.947 -0.233 6.568
151 HZ3 LYS 19 HZ3 LYS 19 -3.346 1.239 5.842
152 HN1 0A1 20 HN 0A1 20 -6.242 2.002 1.127
153 HA 0A1 20 HA 0A1 20 -3.624 1.019 1.076
154 HBC1 0A1 20 HB1 0A1 20 -5.718 1.148 -1.103
155 HBC2 0A1 20 HB2 0A1 20 -5.448 -0.178 0.020
156 HD1 0A1 20 HD1 0A1 20 -4.737 1.072 -3.210
157 HD2 0A1 20 HD2 0A1 20 -3.100 -1.296 -0.080
158 HE1 0A1 20 HE1 0A1 20 -3.208 0.024 -4.816
159 HE2 0A1 20 HE2 0A1 20 -1.562 -2.359 -1.674
160 HMC1 0A1 20 HM1 0A1 20 -1.649 -2.705 -6.098
161 HMC2 0A1 20 HM2 0A1 20 -1.498 -0.946 -6.091
162 HMC3 0A1 20 HM3 0A1 20 -2.991 -1.698 -5.546
163 H GLN 21 HN GLN 21 -5.148 3.618 -0.774
164 HA GLN 21 HA GLN 21 -2.993 4.194 -2.474
165 HB2 GLN 21 HB2 GLN 21 -5.146 6.026 -1.397
166 HB3 GLN 21 HB1 GLN 21 -4.087 6.413 -2.741
167 HG2 GLN 21 HG2 GLN 21 -4.983 4.459 -3.958
168 HG3 GLN 21 HG1 GLN 21 -6.090 4.178 -2.619
169 HE21 GLN 21 HE21 GLN 21 -6.646 4.742 -5.408
170 HE22 GLN 21 HE22 GLN 21 -7.630 6.162 -5.432
171 H ALA 22 HN ALA 22 -3.840 5.481 0.708
172 HA ALA 22 HA ALA 22 -1.604 7.284 0.779
173 HB1 ALA 22 HB1 ALA 22 -2.308 7.763 3.052
174 HB2 ALA 22 HB2 ALA 22 -3.396 6.374 3.029
175 HB3 ALA 22 HB3 ALA 22 -3.702 7.755 1.973
176 H ASP 23 HN ASP 23 -2.201 4.009 1.708
177 HA ASP 23 HA ASP 23 0.017 3.789 3.516
178 HB2 ASP 23 HB2 ASP 23 -2.039 2.380 3.658
179 HB3 ASP 23 HB1 ASP 23 -1.554 1.586 2.164
180 H LEU 24 HN LEU 24 -0.498 3.405 0.100
181 HA LEU 24 HA LEU 24 1.862 2.018 -0.541
182 HB2 LEU 24 HB2 LEU 24 0.301 4.075 -2.090
183 HB3 LEU 24 HB1 LEU 24 1.676 3.212 -2.750
184 HG LEU 24 HG LEU 24 -0.913 1.971 -1.826
185 HD11 LEU 24 HD11 LEU 24 -1.106 3.211 -3.917
186 HD12 LEU 24 HD12 LEU 24 -1.241 1.473 -4.184
187 HD13 LEU 24 HD13 LEU 24 0.260 2.312 -4.579
188 HD21 LEU 24 HD21 LEU 24 0.012 -0.100 -2.791
189 HD22 LEU 24 HD22 LEU 24 0.931 0.466 -1.397
190 HD23 LEU 24 HD23 LEU 24 1.556 0.721 -3.025
191 H ALA 25 HN ALA 25 1.225 5.354 0.255
192 HA ALA 25 HA ALA 25 3.714 6.440 -0.502
193 HB1 ALA 25 HB1 ALA 25 3.138 8.299 0.988
194 HB2 ALA 25 HB2 ALA 25 1.810 7.345 1.652
195 HB3 ALA 25 HB3 ALA 25 1.780 7.843 -0.040
196 H LYS 26 HN LYS 26 2.749 4.446 2.083
197 HA LYS 26 HA LYS 26 5.139 4.939 3.669
198 HB2 LYS 26 HB2 LYS 26 2.887 2.939 4.004
199 HB3 LYS 26 HB1 LYS 26 4.196 3.187 5.149
200 HG2 LYS 26 HG2 LYS 26 2.314 5.386 4.358
201 HG3 LYS 26 HG1 LYS 26 1.973 4.272 5.683
202 HD2 LYS 26 HD2 LYS 26 4.464 5.961 5.495
203 HD3 LYS 26 HD1 LYS 26 3.016 6.431 6.387
204 HE2 LYS 26 HE2 LYS 26 3.234 4.392 7.758
205 HE3 LYS 26 HE1 LYS 26 4.714 3.987 6.890
206 HZ1 LYS 26 HZ1 LYS 26 5.150 5.074 9.015
207 HZ2 LYS 26 HZ2 LYS 26 4.306 6.444 8.501
208 HZ3 LYS 26 HZ3 LYS 26 5.733 5.990 7.720
209 HN1 0A1 27 HN 0A1 27 3.588 2.271 1.930
210 HA 0A1 27 HA 0A1 27 5.623 0.386 2.273
211 HBC1 0A1 27 HB1 0A1 27 3.503 0.629 0.135
212 HBC2 0A1 27 HB2 0A1 27 3.418 -0.319 1.614
213 HD1 0A1 27 HD1 0A1 27 5.413 -2.085 1.852
214 HD2 0A1 27 HD2 0A1 27 3.975 -0.498 -1.821
215 HE1 0A1 27 HE1 0A1 27 6.352 -4.029 0.662
216 HE2 0A1 27 HE2 0A1 27 4.900 -2.423 -3.023
217 HMC1 0A1 27 HM1 0A1 27 5.376 -5.764 -3.275
218 HMC2 0A1 27 HM2 0A1 27 5.987 -4.255 -3.958
219 HMC3 0A1 27 HM3 0A1 27 4.488 -4.255 -3.038
220 H GLN 28 HN GLN 28 4.914 2.359 -0.625
221 HA GLN 28 HA GLN 28 7.119 1.359 -2.078
222 HB2 GLN 28 HB2 GLN 28 5.384 3.789 -2.447
223 HB3 GLN 28 HB1 GLN 28 6.674 3.366 -3.568
224 HG2 GLN 28 HG2 GLN 28 5.612 1.249 -4.046
225 HG3 GLN 28 HG1 GLN 28 4.354 1.585 -2.859
226 HE21 GLN 28 HE21 GLN 28 2.784 1.345 -4.481
227 HE22 GLN 28 HE22 GLN 28 2.490 2.597 -5.635
228 H LYS 29 HN LYS 29 6.791 3.991 0.170
229 HA LYS 29 HA LYS 29 9.151 5.378 -0.454
230 HB2 LYS 29 HB2 LYS 29 7.349 6.295 0.940
231 HB3 LYS 29 HB1 LYS 29 7.703 5.104 2.183
232 HG2 LYS 29 HG2 LYS 29 9.889 6.063 2.522
233 HG3 LYS 29 HG1 LYS 29 9.603 7.216 1.221
234 HD2 LYS 29 HD2 LYS 29 7.968 7.026 3.748
235 HD3 LYS 29 HD1 LYS 29 9.263 8.191 3.474
236 HE2 LYS 29 HE2 LYS 29 6.731 7.949 1.849
237 HE3 LYS 29 HE1 LYS 29 7.057 9.177 3.068
238 HZ1 LYS 29 HZ1 LYS 29 7.469 10.056 0.884
239 HZ2 LYS 29 HZ2 LYS 29 8.537 8.797 0.522
240 HZ3 LYS 29 HZ3 LYS 29 8.937 9.928 1.713
241 H ASP 30 HN ASP 30 8.464 2.972 2.084
242 HA ASP 30 HA ASP 30 11.169 2.654 2.874
243 HB2 ASP 30 HB2 ASP 30 9.097 2.025 4.206
244 HB3 ASP 30 HB1 ASP 30 8.978 0.597 3.184
245 H LEU 31 HN LEU 31 9.166 1.187 0.447
246 HA LEU 31 HA LEU 31 10.751 -1.011 -0.258
247 HB2 LEU 31 HB2 LEU 31 8.397 -0.568 -0.967
248 HB3 LEU 31 HB1 LEU 31 9.001 0.666 -2.051
249 HG LEU 31 HG LEU 31 10.359 -1.192 -3.161
250 HD11 LEU 31 HD11 LEU 31 9.385 -3.448 -2.914
251 HD12 LEU 31 HD12 LEU 31 8.426 -2.854 -1.558
252 HD13 LEU 31 HD13 LEU 31 10.185 -2.877 -1.452
253 HD21 LEU 31 HD21 LEU 31 8.452 -1.881 -4.522
254 HD22 LEU 31 HD22 LEU 31 8.407 -0.152 -4.177
255 HD23 LEU 31 HD23 LEU 31 7.348 -1.254 -3.297
256 H ALA 32 HN ALA 32 10.925 2.371 -1.144
257 HA ALA 32 HA ALA 32 12.725 2.150 -3.293
258 HB1 ALA 32 HB1 ALA 32 13.189 4.511 -2.932
259 HB2 ALA 32 HB2 ALA 32 12.407 4.434 -1.354
260 HB3 ALA 32 HB3 ALA 32 11.460 4.187 -2.820
261 H ASP 33 HN ASP 33 13.224 2.206 0.178
262 HA ASP 33 HA ASP 33 16.097 2.383 -0.044
263 HB2 ASP 33 HB2 ASP 33 14.869 3.270 1.933
264 HB3 ASP 33 HB1 ASP 33 14.406 1.624 2.351
265 HN1 0A1 34 HN 0A1 34 13.660 -0.068 0.252
266 HA 0A1 34 HA 0A1 34 15.264 -2.323 0.747
267 HBC1 0A1 34 HB1 0A1 34 12.627 -1.951 -0.644
268 HBC2 0A1 34 HB2 0A1 34 12.912 -2.523 0.992
269 HD1 0A1 34 HD1 0A1 34 12.009 -3.517 -2.189
270 HD2 0A1 34 HD2 0A1 34 14.492 -4.719 1.043
271 HE1 0A1 34 HE1 0A1 34 11.960 -5.821 -3.022
272 HE2 0A1 34 HE2 0A1 34 14.459 -7.021 0.226
273 HMC1 0A1 34 HM1 0A1 34 13.344 -8.635 -0.040
274 HMC2 0A1 34 HM2 0A1 34 14.813 -8.690 -1.017
275 HMC3 0A1 34 HM3 0A1 34 13.502 -9.815 -1.346
276 HN1 NH2 35 HN1 NH2 35 14.467 -1.001 -1.692
277 HN2 NH2 35 HN2 NH2 35 15.635 -2.149 -2.243
Start of MODEL 20
1 H1 ACE 0 HA1 ACE 0 14.303 -7.794 3.100
2 H2 ACE 0 HA2 ACE 0 13.502 -8.630 1.773
3 H3 ACE 0 HA3 ACE 0 12.762 -8.662 3.372
4 HA PRO 1 HA PRO 1 11.105 -5.031 0.821
5 HB2 PRO 1 HB2 PRO 1 8.545 -6.006 0.625
6 HB3 PRO 1 HB1 PRO 1 9.778 -6.216 -0.630
7 HG2 PRO 1 HG2 PRO 1 8.837 -8.133 1.428
8 HG3 PRO 1 HG1 PRO 1 9.312 -8.421 -0.256
9 HD2 PRO 1 HD2 PRO 1 10.925 -8.986 1.852
10 HD3 PRO 1 HD1 PRO 1 11.537 -8.535 0.249
11 HA PRO 2 HA PRO 2 9.170 -3.529 4.545
12 HB2 PRO 2 HB2 PRO 2 7.744 -1.442 3.562
13 HB3 PRO 2 HB1 PRO 2 9.512 -1.415 3.680
14 HG2 PRO 2 HG2 PRO 2 7.792 -1.797 1.309
15 HG3 PRO 2 HG1 PRO 2 9.374 -1.013 1.452
16 HD2 PRO 2 HD2 PRO 2 8.930 -3.575 0.482
17 HD3 PRO 2 HD1 PRO 2 10.484 -2.940 1.047
18 H THR 3 HN THR 3 6.917 -2.791 5.342
19 HA THR 3 HA THR 3 5.127 -4.921 5.105
20 HB THR 3 HB THR 3 3.492 -3.318 6.213
21 HG1 THR 3 HG1 THR 3 4.674 -1.433 5.291
22 HG21 THR 3 HG21 THR 3 4.896 -4.844 7.504
23 HG22 THR 3 HG22 THR 3 4.718 -3.299 8.336
24 HG23 THR 3 HG23 THR 3 6.211 -3.669 7.474
25 H LYS 4 HN LYS 4 4.073 -5.459 3.296
26 HA LYS 4 HA LYS 4 3.161 -3.356 1.501
27 HB2 LYS 4 HB2 LYS 4 2.685 -5.198 -0.070
28 HB3 LYS 4 HB1 LYS 4 4.363 -5.133 0.436
29 HG2 LYS 4 HG2 LYS 4 3.664 -6.907 2.174
30 HG3 LYS 4 HG1 LYS 4 2.256 -7.130 1.135
31 HD2 LYS 4 HD2 LYS 4 5.117 -7.265 0.215
32 HD3 LYS 4 HD1 LYS 4 4.126 -8.677 0.607
33 HE2 LYS 4 HE2 LYS 4 2.595 -8.146 -1.181
34 HE3 LYS 4 HE1 LYS 4 3.443 -6.635 -1.510
35 HZ1 LYS 4 HZ1 LYS 4 4.606 -9.350 -1.814
36 HZ2 LYS 4 HZ2 LYS 4 5.379 -7.890 -2.175
37 HZ3 LYS 4 HZ3 LYS 4 4.039 -8.383 -3.079
38 HA PRO 5 HA PRO 5 -0.939 -3.788 3.106
39 HB2 PRO 5 HB2 PRO 5 -2.175 -2.084 1.397
40 HB3 PRO 5 HB1 PRO 5 -1.130 -1.521 2.713
41 HG2 PRO 5 HG2 PRO 5 -0.580 -1.692 -0.186
42 HG3 PRO 5 HG1 PRO 5 -0.002 -0.522 1.013
43 HD2 PRO 5 HD2 PRO 5 1.461 -2.668 0.022
44 HD3 PRO 5 HD1 PRO 5 1.825 -1.763 1.500
45 H THR 6 HN THR 6 -2.759 -4.943 2.648
46 HA THR 6 HA THR 6 -2.597 -6.886 0.610
47 HB THR 6 HB THR 6 -3.739 -7.397 2.667
48 HG1 THR 6 HG1 THR 6 -4.573 -8.165 0.461
49 HG21 THR 6 HG21 THR 6 -4.597 -5.203 3.242
50 HG22 THR 6 HG22 THR 6 -5.909 -6.380 3.240
51 HG23 THR 6 HG23 THR 6 -5.725 -5.264 1.888
52 H LYS 7 HN LYS 7 -3.729 -7.158 -1.284
53 HA LYS 7 HA LYS 7 -4.305 -4.837 -2.777
54 HB2 LYS 7 HB2 LYS 7 -5.045 -7.715 -3.349
55 HB3 LYS 7 HB1 LYS 7 -5.065 -6.404 -4.519
56 HG2 LYS 7 HG2 LYS 7 -2.616 -7.424 -3.095
57 HG3 LYS 7 HG1 LYS 7 -3.090 -7.837 -4.743
58 HD2 LYS 7 HD2 LYS 7 -2.998 -5.399 -5.287
59 HD3 LYS 7 HD1 LYS 7 -2.321 -5.124 -3.682
60 HE2 LYS 7 HE2 LYS 7 -1.117 -6.890 -5.812
61 HE3 LYS 7 HE1 LYS 7 -0.584 -5.256 -5.421
62 HZ1 LYS 7 HZ1 LYS 7 0.817 -6.889 -4.356
63 HZ2 LYS 7 HZ2 LYS 7 -0.513 -7.595 -3.590
64 HZ3 LYS 7 HZ3 LYS 7 -0.039 -6.024 -3.184
65 HA PRO 8 HA PRO 8 -8.611 -4.456 -1.618
66 HB2 PRO 8 HB2 PRO 8 -9.114 -2.187 -2.974
67 HB3 PRO 8 HB1 PRO 8 -8.154 -2.187 -1.483
68 HG2 PRO 8 HG2 PRO 8 -7.262 -1.989 -4.300
69 HG3 PRO 8 HG1 PRO 8 -6.618 -1.196 -2.851
70 HD2 PRO 8 HD2 PRO 8 -5.520 -3.434 -4.056
71 HD3 PRO 8 HD1 PRO 8 -5.229 -2.926 -2.383
72 H GLY 9 HN GLY 9 -9.328 -6.312 -2.765
73 HA2 GLY 9 HA2 GLY 9 -10.073 -5.883 -5.571
74 HA3 GLY 9 HA1 GLY 9 -10.051 -7.430 -4.745
75 H ASP 10 HN ASP 10 -11.604 -7.620 -2.935
76 HA ASP 10 HA ASP 10 -14.214 -6.672 -3.801
77 HB2 ASP 10 HB2 ASP 10 -14.018 -9.040 -3.286
78 HB3 ASP 10 HB1 ASP 10 -13.409 -8.668 -1.676
79 H ASN 11 HN ASN 11 -11.852 -6.018 -1.466
80 HA ASN 11 HA ASN 11 -13.707 -4.526 0.242
81 HB2 ASN 11 HB2 ASN 11 -10.782 -5.208 0.648
82 HB3 ASN 11 HB1 ASN 11 -11.797 -4.353 1.803
83 HD21 ASN 11 HD21 ASN 11 -13.306 -5.479 2.991
84 HD22 ASN 11 HD22 ASN 11 -13.320 -7.208 3.075
85 H ALA 12 HN ALA 12 -12.778 -3.762 -2.492
86 HA ALA 12 HA ALA 12 -10.862 -1.638 -2.170
87 HB1 ALA 12 HB1 ALA 12 -11.133 -1.313 -4.552
88 HB2 ALA 12 HB2 ALA 12 -12.530 -2.388 -4.554
89 HB3 ALA 12 HB3 ALA 12 -10.928 -3.024 -4.182
90 H THR 13 HN THR 13 -13.382 -1.362 -0.719
91 HA THR 13 HA THR 13 -15.058 0.590 -1.810
92 HB THR 13 HB THR 13 -15.404 1.293 0.616
93 HG1 THR 13 HG1 THR 13 -14.102 -1.047 1.417
94 HG21 THR 13 HG21 THR 13 -16.869 -0.302 -0.478
95 HG22 THR 13 HG22 THR 13 -16.598 -0.764 1.201
96 HG23 THR 13 HG23 THR 13 -15.755 -1.616 -0.095
97 HA PRO 14 HA PRO 14 -12.736 4.311 -2.192
98 HB2 PRO 14 HB2 PRO 14 -14.867 5.593 -0.537
99 HB3 PRO 14 HB1 PRO 14 -14.233 6.069 -2.124
100 HG2 PRO 14 HG2 PRO 14 -16.600 4.907 -1.906
101 HG3 PRO 14 HG1 PRO 14 -15.512 4.538 -3.259
102 HD2 PRO 14 HD2 PRO 14 -16.168 2.897 -0.871
103 HD3 PRO 14 HD1 PRO 14 -15.770 2.388 -2.522
104 H GLU 15 HN GLU 15 -14.113 3.633 1.002
105 HA GLU 15 HA GLU 15 -12.387 5.371 2.417
106 HB2 GLU 15 HB2 GLU 15 -14.077 3.056 3.309
107 HB3 GLU 15 HB1 GLU 15 -13.167 4.069 4.415
108 HG2 GLU 15 HG2 GLU 15 -15.427 4.891 2.616
109 HG3 GLU 15 HG1 GLU 15 -15.406 4.857 4.378
110 H LYS 16 HN LYS 16 -12.240 1.904 1.707
111 HA LYS 16 HA LYS 16 -9.827 1.597 3.275
112 HB2 LYS 16 HB2 LYS 16 -11.627 -0.183 2.966
113 HB3 LYS 16 HB1 LYS 16 -10.980 -0.413 1.349
114 HG2 LYS 16 HG2 LYS 16 -8.812 -1.012 2.277
115 HG3 LYS 16 HG1 LYS 16 -9.429 -0.745 3.910
116 HD2 LYS 16 HD2 LYS 16 -11.145 -2.500 3.466
117 HD3 LYS 16 HD1 LYS 16 -10.338 -2.831 1.933
118 HE2 LYS 16 HE2 LYS 16 -9.080 -3.048 4.664
119 HE3 LYS 16 HE1 LYS 16 -9.664 -4.400 3.696
120 HZ1 LYS 16 HZ1 LYS 16 -7.483 -2.542 2.919
121 HZ2 LYS 16 HZ2 LYS 16 -8.029 -3.859 2.011
122 HZ3 LYS 16 HZ3 LYS 16 -7.275 -4.113 3.501
123 H LEU 17 HN LEU 17 -10.744 2.090 -0.026
124 HA LEU 17 HA LEU 17 -8.354 1.378 -1.294
125 HB2 LEU 17 HB2 LEU 17 -10.494 1.785 -2.439
126 HB3 LEU 17 HB1 LEU 17 -10.369 3.489 -2.055
127 HG LEU 17 HG LEU 17 -8.322 3.613 -3.461
128 HD11 LEU 17 HD11 LEU 17 -8.034 1.722 -5.102
129 HD12 LEU 17 HD12 LEU 17 -9.040 0.748 -4.030
130 HD13 LEU 17 HD13 LEU 17 -7.503 1.394 -3.455
131 HD21 LEU 17 HD21 LEU 17 -10.489 4.262 -4.328
132 HD22 LEU 17 HD22 LEU 17 -10.822 2.594 -4.793
133 HD23 LEU 17 HD23 LEU 17 -9.528 3.491 -5.589
134 H ALA 18 HN ALA 18 -9.453 4.499 0.015
135 HA ALA 18 HA ALA 18 -7.096 5.934 -0.626
136 HB1 ALA 18 HB1 ALA 18 -9.067 6.447 1.605
137 HB2 ALA 18 HB2 ALA 18 -9.213 7.036 -0.051
138 HB3 ALA 18 HB3 ALA 18 -7.890 7.596 0.971
139 H LYS 19 HN LYS 19 -8.070 4.006 2.149
140 HA LYS 19 HA LYS 19 -5.852 4.522 3.802
141 HB2 LYS 19 HB2 LYS 19 -7.867 3.436 4.640
142 HB3 LYS 19 HB1 LYS 19 -7.600 2.063 3.576
143 HG2 LYS 19 HG2 LYS 19 -5.567 1.501 4.791
144 HG3 LYS 19 HG1 LYS 19 -5.808 2.895 5.848
145 HD2 LYS 19 HD2 LYS 19 -7.886 1.946 6.663
146 HD3 LYS 19 HD1 LYS 19 -7.723 0.583 5.555
147 HE2 LYS 19 HE2 LYS 19 -7.036 -0.010 7.828
148 HE3 LYS 19 HE1 LYS 19 -5.696 -0.123 6.690
149 HZ1 LYS 19 HZ1 LYS 19 -4.906 2.021 7.462
150 HZ2 LYS 19 HZ2 LYS 19 -5.025 0.933 8.748
151 HZ3 LYS 19 HZ3 LYS 19 -6.196 2.137 8.549
152 HN1 0A1 20 HN 0A1 20 -6.429 2.141 1.266
153 HA 0A1 20 HA 0A1 20 -4.004 0.735 1.446
154 HBC1 0A1 20 HB1 0A1 20 -5.781 1.289 -0.945
155 HBC2 0A1 20 HB2 0A1 20 -5.899 -0.086 0.142
156 HD1 0A1 20 HD1 0A1 20 -4.626 1.037 -2.939
157 HD2 0A1 20 HD2 0A1 20 -3.759 -1.593 0.284
158 HE1 0A1 20 HE1 0A1 20 -3.134 -0.248 -4.402
159 HE2 0A1 20 HE2 0A1 20 -2.262 -2.890 -1.166
160 HMC1 0A1 20 HM1 0A1 20 -1.975 -3.237 -5.555
161 HMC2 0A1 20 HM2 0A1 20 -1.575 -1.518 -5.539
162 HMC3 0A1 20 HM3 0A1 20 -3.197 -2.043 -5.106
163 H GLN 21 HN GLN 21 -4.929 3.588 -0.429
164 HA GLN 21 HA GLN 21 -2.471 4.008 -1.726
165 HB2 GLN 21 HB2 GLN 21 -4.594 5.990 -0.899
166 HB3 GLN 21 HB1 GLN 21 -3.275 6.344 -2.002
167 HG2 GLN 21 HG2 GLN 21 -4.123 4.583 -3.513
168 HG3 GLN 21 HG1 GLN 21 -5.486 4.353 -2.418
169 HE21 GLN 21 HE21 GLN 21 -6.991 4.936 -3.969
170 HE22 GLN 21 HE22 GLN 21 -7.191 6.571 -4.493
171 H ALA 22 HN ALA 22 -3.742 5.198 1.340
172 HA ALA 22 HA ALA 22 -1.593 6.884 2.000
173 HB1 ALA 22 HB1 ALA 22 -2.451 6.791 4.285
174 HB2 ALA 22 HB2 ALA 22 -3.468 5.415 3.851
175 HB3 ALA 22 HB3 ALA 22 -3.760 6.995 3.121
176 H ASP 23 HN ASP 23 -2.115 3.440 2.521
177 HA ASP 23 HA ASP 23 0.207 3.111 4.159
178 HB2 ASP 23 HB2 ASP 23 -1.864 1.574 4.046
179 HB3 ASP 23 HB1 ASP 23 -1.100 0.883 2.619
180 H LEU 24 HN LEU 24 -0.522 2.921 0.750
181 HA LEU 24 HA LEU 24 1.908 1.830 -0.149
182 HB2 LEU 24 HB2 LEU 24 -0.002 3.747 -1.467
183 HB3 LEU 24 HB1 LEU 24 1.396 3.074 -2.282
184 HG LEU 24 HG LEU 24 -0.949 1.507 -1.205
185 HD11 LEU 24 HD11 LEU 24 -1.484 2.797 -3.192
186 HD12 LEU 24 HD12 LEU 24 -1.409 1.076 -3.568
187 HD13 LEU 24 HD13 LEU 24 -0.073 2.135 -4.017
188 HD21 LEU 24 HD21 LEU 24 1.490 0.583 -2.727
189 HD22 LEU 24 HD22 LEU 24 0.089 -0.411 -2.321
190 HD23 LEU 24 HD23 LEU 24 1.121 0.225 -1.040
191 H ALA 25 HN ALA 25 1.023 5.042 0.891
192 HA ALA 25 HA ALA 25 3.208 6.462 -0.141
193 HB1 ALA 25 HB1 ALA 25 2.717 8.131 1.589
194 HB2 ALA 25 HB2 ALA 25 1.652 6.974 2.388
195 HB3 ALA 25 HB3 ALA 25 1.250 7.575 0.781
196 H LYS 26 HN LYS 26 2.890 4.376 2.586
197 HA LYS 26 HA LYS 26 5.529 5.017 3.620
198 HB2 LYS 26 HB2 LYS 26 3.484 2.961 4.480
199 HB3 LYS 26 HB1 LYS 26 4.986 3.297 5.322
200 HG2 LYS 26 HG2 LYS 26 4.252 5.506 5.889
201 HG3 LYS 26 HG1 LYS 26 2.817 5.336 4.876
202 HD2 LYS 26 HD2 LYS 26 3.416 3.630 7.295
203 HD3 LYS 26 HD1 LYS 26 2.365 5.047 7.306
204 HE2 LYS 26 HE2 LYS 26 0.908 3.988 5.665
205 HE3 LYS 26 HE1 LYS 26 1.961 2.577 5.622
206 HZ1 LYS 26 HZ1 LYS 26 1.465 2.260 8.009
207 HZ2 LYS 26 HZ2 LYS 26 0.104 2.116 7.016
208 HZ3 LYS 26 HZ3 LYS 26 0.345 3.525 7.919
209 HN1 0A1 27 HN 0A1 27 3.807 2.311 2.132
210 HA 0A1 27 HA 0A1 27 5.955 0.493 2.128
211 HBC1 0A1 27 HB1 0A1 27 3.459 0.651 0.440
212 HBC2 0A1 27 HB2 0A1 27 3.714 -0.317 1.885
213 HD1 0A1 27 HD1 0A1 27 3.541 -0.447 -1.575
214 HD2 0A1 27 HD2 0A1 27 5.810 -1.994 1.669
215 HE1 0A1 27 HE1 0A1 27 4.236 -2.327 -2.974
216 HE2 0A1 27 HE2 0A1 27 6.518 -3.897 0.277
217 HMC1 0A1 27 HM1 0A1 27 4.750 -5.628 -3.400
218 HMC2 0A1 27 HM2 0A1 27 5.145 -4.080 -4.151
219 HMC3 0A1 27 HM3 0A1 27 3.885 -4.163 -2.925
220 H GLN 28 HN GLN 28 4.662 2.458 -0.570
221 HA GLN 28 HA GLN 28 6.426 1.399 -2.483
222 HB2 GLN 28 HB2 GLN 28 4.851 3.969 -2.465
223 HB3 GLN 28 HB1 GLN 28 5.741 3.383 -3.862
224 HG2 GLN 28 HG2 GLN 28 4.371 1.366 -3.889
225 HG3 GLN 28 HG1 GLN 28 3.478 1.956 -2.490
226 HE21 GLN 28 HE21 GLN 28 2.558 1.290 -5.179
227 HE22 GLN 28 HE22 GLN 28 1.782 2.717 -5.780
228 H LYS 29 HN LYS 29 6.783 4.051 -0.256
229 HA LYS 29 HA LYS 29 8.908 5.384 -1.501
230 HB2 LYS 29 HB2 LYS 29 7.669 6.425 0.284
231 HB3 LYS 29 HB1 LYS 29 8.105 5.138 1.399
232 HG2 LYS 29 HG2 LYS 29 10.410 5.824 1.344
233 HG3 LYS 29 HG1 LYS 29 10.039 7.062 0.145
234 HD2 LYS 29 HD2 LYS 29 8.614 8.215 1.738
235 HD3 LYS 29 HD1 LYS 29 8.888 6.945 2.930
236 HE2 LYS 29 HE2 LYS 29 11.027 8.724 1.768
237 HE3 LYS 29 HE1 LYS 29 10.255 8.963 3.334
238 HZ1 LYS 29 HZ1 LYS 29 11.111 6.802 4.030
239 HZ2 LYS 29 HZ2 LYS 29 12.365 7.844 3.582
240 HZ3 LYS 29 HZ3 LYS 29 11.880 6.609 2.536
241 H ASP 30 HN ASP 30 8.981 3.091 1.224
242 HA ASP 30 HA ASP 30 11.797 2.763 1.130
243 HB2 ASP 30 HB2 ASP 30 10.399 2.364 3.154
244 HB3 ASP 30 HB1 ASP 30 9.751 0.922 2.379
245 H LEU 31 HN LEU 31 9.099 1.075 -0.319
246 HA LEU 31 HA LEU 31 10.460 -1.203 -1.230
247 HB2 LEU 31 HB2 LEU 31 7.976 -0.858 -1.099
248 HB3 LEU 31 HB1 LEU 31 8.087 0.189 -2.485
249 HG LEU 31 HG LEU 31 7.236 -2.186 -2.836
250 HD11 LEU 31 HD11 LEU 31 8.335 -2.377 -5.007
251 HD12 LEU 31 HD12 LEU 31 9.507 -1.158 -4.505
252 HD13 LEU 31 HD13 LEU 31 7.804 -0.732 -4.660
253 HD21 LEU 31 HD21 LEU 31 8.807 -3.948 -3.098
254 HD22 LEU 31 HD22 LEU 31 9.035 -3.267 -1.490
255 HD23 LEU 31 HD23 LEU 31 10.165 -2.872 -2.786
256 H ALA 32 HN ALA 32 10.102 2.029 -2.550
257 HA ALA 32 HA ALA 32 11.225 1.539 -5.093
258 HB1 ALA 32 HB1 ALA 32 9.933 3.561 -4.517
259 HB2 ALA 32 HB2 ALA 32 11.489 3.935 -5.254
260 HB3 ALA 32 HB3 ALA 32 11.275 4.105 -3.511
261 H ASP 33 HN ASP 33 12.634 2.318 -1.962
262 HA ASP 33 HA ASP 33 15.294 2.616 -3.025
263 HB2 ASP 33 HB2 ASP 33 14.523 3.818 -0.975
264 HB3 ASP 33 HB1 ASP 33 14.450 2.270 -0.140
265 HN1 0A1 34 HN 0A1 34 13.316 0.050 -1.918
266 HA 0A1 34 HA 0A1 34 15.420 -1.824 -1.417
267 HBC1 0A1 34 HB1 0A1 34 12.476 -2.217 -1.942
268 HBC2 0A1 34 HB2 0A1 34 13.263 -2.171 -0.372
269 HD1 0A1 34 HD1 0A1 34 11.888 -4.305 -2.724
270 HD2 0A1 34 HD2 0A1 34 15.300 -3.950 -0.211
271 HE1 0A1 34 HE1 0A1 34 12.216 -6.731 -2.843
272 HE2 0A1 34 HE2 0A1 34 15.640 -6.375 -0.314
273 HMC1 0A1 34 HM1 0A1 34 12.951 -9.750 -1.504
274 HMC2 0A1 34 HM2 0A1 34 12.940 -8.936 -3.071
275 HMC3 0A1 34 HM3 0A1 34 12.113 -8.208 -1.700
276 HN1 NH2 35 HN1 NH2 35 16.362 -1.832 -2.930
277 HN2 NH2 35 HN2 NH2 35 16.728 -2.374 -4.529