Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
530794 | 2li9 RC | 17884 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 ACE 0 H1 ACE 0 33.301 16.244 22.243
2 H2 ACE 0 H2 ACE 0 34.195 14.735 22.499
3 H3 ACE 0 H3 ACE 0 34.007 15.406 20.859
4 H ASP 1 HN ASP 1 31.197 15.679 22.881
5 HA ASP 1 HA ASP 1 29.714 13.820 21.230
6 HB2 ASP 1 HB2 ASP 1 30.993 12.384 22.968
7 HB3 ASP 1 HB1 ASP 1 29.967 13.129 24.186
8 H ALA 2 HN ALA 2 27.471 13.992 21.456
9 HA ALA 2 HA ALA 2 26.200 15.301 23.676
10 HB1 ALA 2 HB1 ALA 2 25.195 17.178 22.351
11 HB2 ALA 2 HB2 ALA 2 26.936 17.355 22.625
12 HB3 ALA 2 HB3 ALA 2 26.342 16.812 21.046
13 H GLU 3 HN GLU 3 25.997 13.542 20.635
14 HA GLU 3 HA GLU 3 23.253 13.952 20.131
15 HB2 GLU 3 HB2 GLU 3 24.943 11.682 19.061
16 HB3 GLU 3 HB1 GLU 3 23.398 12.251 18.452
17 HG2 GLU 3 HG2 GLU 3 24.765 13.298 16.986
18 HG3 GLU 3 HG1 GLU 3 24.652 14.575 18.198
19 H PHE 4 HN PHE 4 24.574 11.916 22.517
20 HA PHE 4 HA PHE 4 22.585 9.897 22.741
21 HB2 PHE 4 HB2 PHE 4 23.332 9.880 25.125
22 HB3 PHE 4 HB1 PHE 4 24.642 9.774 23.961
23 HD1 PHE 4 HD1 PHE 4 22.910 12.104 26.323
24 HD2 PHE 4 HD2 PHE 4 26.375 11.416 23.867
25 HE1 PHE 4 HE1 PHE 4 24.037 14.050 27.369
26 HE2 PHE 4 HE2 PHE 4 27.520 13.341 24.941
27 HZ PHE 4 HZ PHE 4 26.347 14.668 26.681
28 H GLY 5 HN GLY 5 22.407 13.343 23.256
29 HA2 GLY 5 HA2 GLY 5 19.561 13.025 24.061
30 HA3 GLY 5 HA1 GLY 5 20.589 14.277 24.772
31 H HIS 6 HN HIS 6 21.937 14.394 21.890
32 HA HIS 6 HA HIS 6 20.164 16.571 21.017
33 HB2 HIS 6 HB2 HIS 6 22.423 17.219 21.470
34 HB3 HIS 6 HB1 HIS 6 23.076 15.954 20.459
35 HD2 HIS 6 HD2 HIS 6 22.734 16.160 17.748
36 HE1 HIS 6 HE1 HIS 6 21.950 20.321 17.758
37 HE2 HIS 6 HE2 HIS 6 22.496 18.312 16.302
38 H ASP 7 HN ASP 7 18.802 16.359 19.538
39 HA ASP 7 HA ASP 7 19.261 14.686 17.123
40 HB2 ASP 7 HB2 ASP 7 16.814 15.352 16.707
41 HB3 ASP 7 HB1 ASP 7 17.142 14.173 17.961
42 H SER 8 HN SER 8 17.881 17.907 17.965
43 HA SER 8 HA SER 8 19.864 19.295 16.340
44 HB2 SER 8 HB2 SER 8 18.240 20.539 15.015
45 HB3 SER 8 HB1 SER 8 18.228 18.810 14.655
46 HG SER 8 HG SER 8 16.136 19.784 14.820
47 H GLY 9 HN GLY 9 17.419 21.505 16.817
48 HA2 GLY 9 HA2 GLY 9 16.622 22.057 19.130
49 HA3 GLY 9 HA1 GLY 9 18.302 22.056 19.630
50 H PHE 10 HN PHE 10 17.616 23.450 16.467
51 HA PHE 10 HA PHE 10 18.931 25.842 17.347
52 HB2 PHE 10 HB2 PHE 10 18.758 26.427 14.911
53 HB3 PHE 10 HB1 PHE 10 19.563 24.918 15.288
54 HD1 PHE 10 HD1 PHE 10 16.380 26.373 13.969
55 HD2 PHE 10 HD2 PHE 10 18.745 22.803 14.490
56 HE1 PHE 10 HE1 PHE 10 14.833 25.126 12.486
57 HE2 PHE 10 HE2 PHE 10 17.193 21.563 13.006
58 HZ PHE 10 HZ PHE 10 15.234 22.709 12.021
59 H GLU 11 HN GLU 11 15.524 25.149 16.829
60 HA GLU 11 HA GLU 11 14.737 27.783 17.778
61 HB2 GLU 11 HB2 GLU 11 15.052 28.330 15.406
62 HB3 GLU 11 HB1 GLU 11 14.079 26.933 14.922
63 HG2 GLU 11 HG2 GLU 11 12.084 27.933 16.016
64 HG3 GLU 11 HG1 GLU 11 13.064 29.295 16.568
65 H VAL 12 HN VAL 12 13.499 25.002 15.881
66 HA VAL 12 HA VAL 12 11.617 23.973 17.785
67 HB VAL 12 HB VAL 12 11.749 23.046 15.582
68 HG11 VAL 12 HG11 VAL 12 13.659 21.857 14.631
69 HG12 VAL 12 HG12 VAL 12 14.110 23.523 14.984
70 HG13 VAL 12 HG13 VAL 12 14.649 22.215 16.055
71 HG21 VAL 12 HG21 VAL 12 11.994 20.658 16.011
72 HG22 VAL 12 HG22 VAL 12 12.907 20.983 17.485
73 HG23 VAL 12 HG23 VAL 12 11.198 21.453 17.387
74 H ARG 13 HN ARG 13 12.023 23.154 19.806
75 HA ARG 13 HA ARG 13 14.808 22.972 20.805
76 HB2 ARG 13 HB2 ARG 13 12.063 22.843 22.096
77 HB3 ARG 13 HB1 ARG 13 13.479 22.210 22.919
78 HG2 ARG 13 HG2 ARG 13 13.151 24.378 23.739
79 HG3 ARG 13 HG1 ARG 13 14.605 24.425 22.744
80 HD2 ARG 13 HD2 ARG 13 13.456 25.573 20.970
81 HD3 ARG 13 HD1 ARG 13 11.875 25.315 21.745
82 HE ARG 13 HE ARG 13 13.217 26.614 23.690
83 HH11 ARG 13 HH11 ARG 13 12.753 27.499 20.271
84 HH12 ARG 13 HH12 ARG 13 12.785 29.212 20.622
85 HH21 ARG 13 HH21 ARG 13 13.268 28.801 24.083
86 HH22 ARG 13 HH22 ARG 13 13.106 29.953 22.775
87 H HIS 14 HN HIS 14 15.573 21.062 21.792
88 HA HIS 14 HA HIS 14 15.763 18.743 20.469
89 HB2 HIS 14 HB2 HIS 14 15.818 19.329 23.434
90 HB3 HIS 14 HB1 HIS 14 16.003 17.684 22.841
91 HD1 HIS 14 HD1 HIS 14 18.413 17.137 23.197
92 HD2 HIS 14 HD2 HIS 14 17.787 20.878 21.409
93 HE1 HIS 14 HE1 HIS 14 20.710 18.083 22.704
94 H GLN 15 HN GLN 15 14.645 17.030 19.957
95 HA GLN 15 HA GLN 15 11.774 17.011 20.605
96 HB2 GLN 15 HB2 GLN 15 13.469 15.749 18.407
97 HB3 GLN 15 HB1 GLN 15 11.711 15.623 18.503
98 HG2 GLN 15 HG2 GLN 15 11.407 17.987 18.158
99 HG3 GLN 15 HG1 GLN 15 13.127 18.314 18.359
100 HE21 GLN 15 HE21 GLN 15 14.659 17.306 16.756
101 HE22 GLN 15 HE22 GLN 15 14.105 17.204 15.095
102 H LYS 16 HN LYS 16 14.646 15.009 21.101
103 HA LYS 16 HA LYS 16 13.179 12.527 21.418
104 HB2 LYS 16 HB2 LYS 16 16.086 13.281 21.896
105 HB3 LYS 16 HB1 LYS 16 15.419 11.647 22.095
106 HG2 LYS 16 HG2 LYS 16 14.636 11.687 19.737
107 HG3 LYS 16 HG1 LYS 16 15.407 13.255 19.505
108 HD2 LYS 16 HD2 LYS 16 16.801 10.620 20.144
109 HD3 LYS 16 HD1 LYS 16 16.772 11.470 18.596
110 HE2 LYS 16 HE2 LYS 16 17.892 13.440 19.841
111 HE3 LYS 16 HE1 LYS 16 18.195 12.278 21.147
112 HZ1 LYS 16 HZ1 LYS 16 20.038 12.423 19.627
113 HZ2 LYS 16 HZ2 LYS 16 19.349 10.890 19.564
114 HZ3 LYS 16 HZ3 LYS 16 19.053 11.995 18.332
115 HN1 NH2 17 H2 NH2 17 12.111 13.036 24.723
116 HN2 NH2 17 H1 NH2 17 11.666 12.842 23.040
117 H1 ACE 0 H1 ACE 0 30.538 12.227 14.864
118 H2 ACE 0 H2 ACE 0 31.725 11.306 15.810
119 H3 ACE 0 H3 ACE 0 29.982 11.003 16.021
120 H ASP 1 HN ASP 1 29.322 13.885 15.884
121 HA ASP 1 HA ASP 1 29.474 14.589 18.608
122 HB2 ASP 1 HB2 ASP 1 31.911 15.120 17.649
123 HB3 ASP 1 HB1 ASP 1 31.087 16.499 16.936
124 H ALA 2 HN ALA 2 28.519 16.646 19.043
125 HA ALA 2 HA ALA 2 27.495 18.344 16.904
126 HB1 ALA 2 HB1 ALA 2 25.218 18.435 17.934
127 HB2 ALA 2 HB2 ALA 2 25.597 16.860 17.212
128 HB3 ALA 2 HB3 ALA 2 25.654 17.067 18.970
129 H GLU 3 HN GLU 3 28.954 17.864 19.921
130 HA GLU 3 HA GLU 3 28.150 19.904 21.611
131 HB2 GLU 3 HB2 GLU 3 29.636 17.910 22.024
132 HB3 GLU 3 HB1 GLU 3 30.954 18.827 21.269
133 HG2 GLU 3 HG2 GLU 3 30.640 20.595 23.028
134 HG3 GLU 3 HG1 GLU 3 29.368 19.600 23.757
135 H PHE 4 HN PHE 4 30.237 20.182 18.752
136 HA PHE 4 HA PHE 4 31.535 22.629 19.250
137 HB2 PHE 4 HB2 PHE 4 31.561 22.772 16.724
138 HB3 PHE 4 HB1 PHE 4 32.214 21.309 17.425
139 HD1 PHE 4 HD1 PHE 4 29.125 22.682 15.763
140 HD2 PHE 4 HD2 PHE 4 31.420 19.170 16.774
141 HE1 PHE 4 HE1 PHE 4 27.628 21.295 14.361
142 HE2 PHE 4 HE2 PHE 4 29.962 17.808 15.306
143 HZ PHE 4 HZ PHE 4 28.049 18.856 14.123
144 H GLY 5 HN GLY 5 28.174 22.014 18.455
145 HA2 GLY 5 HA2 GLY 5 27.582 24.939 18.520
146 HA3 GLY 5 HA1 GLY 5 26.765 23.803 17.426
147 H HIS 6 HN HIS 6 27.238 21.977 20.162
148 HA HIS 6 HA HIS 6 24.508 22.611 21.158
149 HB2 HIS 6 HB2 HIS 6 24.660 20.366 20.319
150 HB3 HIS 6 HB1 HIS 6 26.127 20.056 21.224
151 HD2 HIS 6 HD2 HIS 6 25.973 19.638 23.854
152 HE1 HIS 6 HE1 HIS 6 21.750 19.448 24.144
153 HE2 HIS 6 HE2 HIS 6 23.933 19.069 25.384
154 H ASP 7 HN ASP 7 24.390 23.714 22.854
155 HA ASP 7 HA ASP 7 26.238 23.387 25.166
156 HB2 ASP 7 HB2 ASP 7 25.515 25.629 25.802
157 HB3 ASP 7 HB1 ASP 7 26.155 25.672 24.167
158 H SER 8 HN SER 8 22.952 23.344 23.927
159 HA SER 8 HA SER 8 21.738 21.742 25.892
160 HB2 SER 8 HB2 SER 8 20.272 23.357 26.990
161 HB3 SER 8 HB1 SER 8 21.956 23.669 27.399
162 HG SER 8 HG SER 8 20.970 25.595 26.925
163 H GLY 9 HN GLY 9 19.260 23.742 25.256
164 HA2 GLY 9 HA2 GLY 9 18.281 24.246 23.045
165 HA3 GLY 9 HA1 GLY 9 18.761 22.629 22.523
166 H PHE 10 HN PHE 10 17.672 22.725 25.807
167 HA PHE 10 HA PHE 10 15.400 21.069 25.020
168 HB2 PHE 10 HB2 PHE 10 15.447 20.632 27.584
169 HB3 PHE 10 HB1 PHE 10 16.679 19.980 26.536
170 HD1 PHE 10 HD1 PHE 10 16.206 23.243 28.412
171 HD2 PHE 10 HD2 PHE 10 18.802 19.930 27.489
172 HE1 PHE 10 HE1 PHE 10 17.989 24.255 29.795
173 HE2 PHE 10 HE2 PHE 10 20.564 20.920 28.903
174 HZ PHE 10 HZ PHE 10 20.166 23.097 30.053
175 H GLU 11 HN GLU 11 15.666 24.366 25.943
176 HA GLU 11 HA GLU 11 12.800 24.653 26.459
177 HB2 GLU 11 HB2 GLU 11 13.583 23.839 28.647
178 HB3 GLU 11 HB1 GLU 11 14.877 25.044 28.663
179 HG2 GLU 11 HG2 GLU 11 13.204 26.861 28.763
180 HG3 GLU 11 HG1 GLU 11 11.899 25.666 28.698
181 H VAL 12 HN VAL 12 15.965 26.219 27.115
182 HA VAL 12 HA VAL 12 15.421 28.439 25.259
183 HB VAL 12 HB VAL 12 16.993 28.542 27.281
184 HG11 VAL 12 HG11 VAL 12 19.242 27.676 27.115
185 HG12 VAL 12 HG12 VAL 12 18.114 26.323 26.957
186 HG13 VAL 12 HG13 VAL 12 18.928 26.977 25.521
187 HG21 VAL 12 HG21 VAL 12 18.672 29.907 26.109
188 HG22 VAL 12 HG22 VAL 12 18.097 29.283 24.550
189 HG23 VAL 12 HG23 VAL 12 17.017 30.244 25.578
190 H ARG 13 HN ARG 13 16.175 28.342 23.041
191 HA ARG 13 HA ARG 13 16.913 25.676 22.013
192 HB2 ARG 13 HB2 ARG 13 16.935 26.730 19.800
193 HB3 ARG 13 HB1 ARG 13 15.410 26.817 20.638
194 HG2 ARG 13 HG2 ARG 13 15.767 28.829 19.440
195 HG3 ARG 13 HG1 ARG 13 15.844 29.192 21.156
196 HD2 ARG 13 HD2 ARG 13 18.295 29.342 21.041
197 HD3 ARG 13 HD1 ARG 13 18.274 28.788 19.350
198 HE ARG 13 HE ARG 13 16.621 31.059 19.539
199 HH11 ARG 13 HH11 ARG 13 20.093 30.273 19.661
200 HH12 ARG 13 HH12 ARG 13 20.574 31.897 19.255
201 HH21 ARG 13 HH21 ARG 13 17.303 33.161 19.124
202 HH22 ARG 13 HH22 ARG 13 19.003 33.531 18.971
203 H HIS 14 HN HIS 14 18.858 25.865 20.324
204 HA HIS 14 HA HIS 14 21.223 25.810 21.774
205 HB2 HIS 14 HB2 HIS 14 20.500 26.008 18.854
206 HB3 HIS 14 HB1 HIS 14 22.180 26.224 19.312
207 HD1 HIS 14 HD1 HIS 14 23.237 24.023 18.566
208 HD2 HIS 14 HD2 HIS 14 19.817 23.591 20.951
209 HE1 HIS 14 HE1 HIS 14 23.106 21.573 19.224
210 H GLN 15 HN GLN 15 22.663 27.217 22.462
211 HA GLN 15 HA GLN 15 22.417 30.094 21.760
212 HB2 GLN 15 HB2 GLN 15 23.762 28.823 24.174
213 HB3 GLN 15 HB1 GLN 15 23.385 30.509 23.918
214 HG2 GLN 15 HG2 GLN 15 20.915 29.909 23.923
215 HG3 GLN 15 HG1 GLN 15 21.358 28.258 24.327
216 HE21 GLN 15 HE21 GLN 15 22.182 27.763 26.425
217 HE22 GLN 15 HE22 GLN 15 21.995 28.890 27.754
218 H LYS 16 HN LYS 16 24.697 27.358 22.114
219 HA LYS 16 HA LYS 16 26.941 28.814 20.903
220 HB2 LYS 16 HB2 LYS 16 27.161 27.042 22.673
221 HB3 LYS 16 HB1 LYS 16 26.576 25.841 21.511
222 HG2 LYS 16 HG2 LYS 16 28.551 26.331 20.059
223 HG3 LYS 16 HG1 LYS 16 29.053 27.589 21.191
224 HD2 LYS 16 HD2 LYS 16 29.130 25.696 22.981
225 HD3 LYS 16 HD1 LYS 16 28.952 24.580 21.618
226 HE2 LYS 16 HE2 LYS 16 31.306 24.764 22.039
227 HE3 LYS 16 HE1 LYS 16 30.985 25.706 20.570
228 HZ1 LYS 16 HZ1 LYS 16 32.418 26.872 22.086
229 HZ2 LYS 16 HZ2 LYS 16 30.960 27.692 21.914
230 HZ3 LYS 16 HZ3 LYS 16 31.260 26.794 23.303
231 HN1 NH2 17 H2 NH2 17 24.570 26.834 18.199
232 HN2 NH2 17 H1 NH2 17 24.107 27.034 19.876
Start of MODEL 2
1 H1 ACE 0 H1 ACE 0 32.832 17.180 22.971
2 H2 ACE 0 H2 ACE 0 32.109 18.011 24.359
3 H3 ACE 0 H3 ACE 0 33.366 16.772 24.615
4 H ASP 1 HN ASP 1 31.143 16.125 22.127
5 HA ASP 1 HA ASP 1 29.761 14.452 21.662
6 HB2 ASP 1 HB2 ASP 1 31.186 13.053 23.190
7 HB3 ASP 1 HB1 ASP 1 30.065 13.423 24.501
8 H ALA 2 HN ALA 2 27.490 14.123 21.723
9 HA ALA 2 HA ALA 2 25.842 15.271 23.810
10 HB1 ALA 2 HB1 ALA 2 24.862 17.064 22.356
11 HB2 ALA 2 HB2 ALA 2 26.550 17.374 22.800
12 HB3 ALA 2 HB3 ALA 2 26.164 16.762 21.185
13 H GLU 3 HN GLU 3 26.173 13.576 20.747
14 HA GLU 3 HA GLU 3 23.526 13.746 19.842
15 HB2 GLU 3 HB2 GLU 3 25.471 11.510 19.204
16 HB3 GLU 3 HB1 GLU 3 24.044 12.002 18.294
17 HG2 GLU 3 HG2 GLU 3 25.621 13.067 17.049
18 HG3 GLU 3 HG1 GLU 3 25.275 14.365 18.191
19 H PHE 4 HN PHE 4 24.826 11.646 22.306
20 HA PHE 4 HA PHE 4 22.920 9.592 22.474
21 HB2 PHE 4 HB2 PHE 4 23.462 9.704 24.925
22 HB3 PHE 4 HB1 PHE 4 24.859 9.596 23.870
23 HD1 PHE 4 HD1 PHE 4 22.873 11.952 25.994
24 HD2 PHE 4 HD2 PHE 4 26.576 11.252 23.901
25 HE1 PHE 4 HE1 PHE 4 23.866 13.943 27.084
26 HE2 PHE 4 HE2 PHE 4 27.580 13.215 25.040
27 HZ PHE 4 HZ PHE 4 26.224 14.577 26.602
28 H GLY 5 HN GLY 5 22.538 13.036 23.120
29 HA2 GLY 5 HA2 GLY 5 19.677 12.586 23.761
30 HA3 GLY 5 HA1 GLY 5 20.669 13.701 24.711
31 H HIS 6 HN HIS 6 21.595 13.727 21.382
32 HA HIS 6 HA HIS 6 20.002 16.201 20.876
33 HB2 HIS 6 HB2 HIS 6 22.242 16.909 21.440
34 HB3 HIS 6 HB1 HIS 6 22.958 15.658 20.448
35 HD2 HIS 6 HD2 HIS 6 22.904 15.887 17.779
36 HE1 HIS 6 HE1 HIS 6 21.705 19.938 17.616
37 HE2 HIS 6 HE2 HIS 6 22.546 17.972 16.258
38 H ASP 7 HN ASP 7 18.951 16.307 19.063
39 HA ASP 7 HA ASP 7 20.009 14.932 16.650
40 HB2 ASP 7 HB2 ASP 7 17.861 14.464 15.875
41 HB3 ASP 7 HB1 ASP 7 17.771 14.012 17.568
42 H SER 8 HN SER 8 18.676 17.801 18.174
43 HA SER 8 HA SER 8 19.421 19.633 16.055
44 HB2 SER 8 HB2 SER 8 17.188 20.264 15.390
45 HB3 SER 8 HB1 SER 8 17.361 18.526 15.137
46 HG SER 8 HG SER 8 15.447 18.784 16.146
47 H GLY 9 HN GLY 9 17.152 21.433 17.058
48 HA2 GLY 9 HA2 GLY 9 16.428 22.071 19.275
49 HA3 GLY 9 HA1 GLY 9 18.080 21.864 19.865
50 H PHE 10 HN PHE 10 17.602 23.466 16.747
51 HA PHE 10 HA PHE 10 19.023 25.755 17.842
52 HB2 PHE 10 HB2 PHE 10 19.341 26.323 15.465
53 HB3 PHE 10 HB1 PHE 10 19.876 24.711 15.879
54 HD1 PHE 10 HD1 PHE 10 17.214 26.654 14.191
55 HD2 PHE 10 HD2 PHE 10 18.852 22.730 14.837
56 HE1 PHE 10 HE1 PHE 10 15.754 25.752 12.396
57 HE2 PHE 10 HE2 PHE 10 17.433 21.838 13.026
58 HZ PHE 10 HZ PHE 10 15.889 23.340 11.792
59 H GLU 11 HN GLU 11 15.715 25.208 17.167
60 HA GLU 11 HA GLU 11 14.822 27.806 17.891
61 HB2 GLU 11 HB2 GLU 11 15.263 28.808 15.914
62 HB3 GLU 11 HB1 GLU 11 15.323 27.321 15.011
63 HG2 GLU 11 HG2 GLU 11 12.555 27.982 15.786
64 HG3 GLU 11 HG1 GLU 11 13.345 29.254 14.872
65 H VAL 12 HN VAL 12 13.859 25.130 15.685
66 HA VAL 12 HA VAL 12 11.938 23.772 17.240
67 HB VAL 12 HB VAL 12 12.862 23.065 15.070
68 HG11 VAL 12 HG11 VAL 12 15.070 22.104 14.776
69 HG12 VAL 12 HG12 VAL 12 15.240 23.764 15.354
70 HG13 VAL 12 HG13 VAL 12 15.491 22.403 16.465
71 HG21 VAL 12 HG21 VAL 12 13.218 20.684 15.479
72 HG22 VAL 12 HG22 VAL 12 13.495 20.996 17.197
73 HG23 VAL 12 HG23 VAL 12 11.898 21.316 16.471
74 H ARG 13 HN ARG 13 12.094 22.793 19.339
75 HA ARG 13 HA ARG 13 14.676 23.159 20.797
76 HB2 ARG 13 HB2 ARG 13 11.965 22.305 21.862
77 HB3 ARG 13 HB1 ARG 13 13.435 22.559 22.796
78 HG2 ARG 13 HG2 ARG 13 11.689 24.631 21.477
79 HG3 ARG 13 HG1 ARG 13 12.168 24.480 23.161
80 HD2 ARG 13 HD2 ARG 13 14.593 24.938 22.270
81 HD3 ARG 13 HD1 ARG 13 13.781 25.518 20.812
82 HE ARG 13 HE ARG 13 13.511 26.610 23.583
83 HH11 ARG 13 HH11 ARG 13 13.092 27.255 20.087
84 HH12 ARG 13 HH12 ARG 13 12.809 28.954 20.363
85 HH21 ARG 13 HH21 ARG 13 13.165 28.793 23.839
86 HH22 ARG 13 HH22 ARG 13 12.851 29.821 22.457
87 H HIS 14 HN HIS 14 15.198 21.254 22.305
88 HA HIS 14 HA HIS 14 15.971 19.016 20.811
89 HB2 HIS 14 HB2 HIS 14 15.888 19.783 23.699
90 HB3 HIS 14 HB1 HIS 14 15.860 18.052 23.381
91 HD1 HIS 14 HD1 HIS 14 18.206 17.121 23.552
92 HD2 HIS 14 HD2 HIS 14 17.947 20.806 21.573
93 HE1 HIS 14 HE1 HIS 14 20.518 17.602 22.623
94 H GLN 15 HN GLN 15 15.022 17.253 20.112
95 HA GLN 15 HA GLN 15 12.153 16.880 20.662
96 HB2 GLN 15 HB2 GLN 15 13.914 15.636 18.527
97 HB3 GLN 15 HB1 GLN 15 12.156 15.613 18.578
98 HG2 GLN 15 HG2 GLN 15 13.850 18.130 18.196
99 HG3 GLN 15 HG1 GLN 15 13.112 17.188 16.922
100 HE21 GLN 15 HE21 GLN 15 11.484 18.396 16.086
101 HE22 GLN 15 HE22 GLN 15 10.223 19.164 17.025
102 H LYS 16 HN LYS 16 11.495 14.465 20.276
103 HA LYS 16 HA LYS 16 13.033 12.707 22.131
104 HB2 LYS 16 HB2 LYS 16 10.042 13.299 22.144
105 HB3 LYS 16 HB1 LYS 16 10.835 12.007 23.071
106 HG2 LYS 16 HG2 LYS 16 12.220 13.705 24.237
107 HG3 LYS 16 HG1 LYS 16 11.376 14.992 23.367
108 HD2 LYS 16 HD2 LYS 16 9.227 14.269 24.404
109 HD3 LYS 16 HD1 LYS 16 10.082 12.964 25.244
110 HE2 LYS 16 HE2 LYS 16 9.825 14.774 26.808
111 HE3 LYS 16 HE1 LYS 16 11.534 14.694 26.344
112 HZ1 LYS 16 HZ1 LYS 16 10.720 16.938 26.372
113 HZ2 LYS 16 HZ2 LYS 16 11.149 16.492 24.808
114 HZ3 LYS 16 HZ3 LYS 16 9.527 16.562 25.248
115 HN1 NH2 17 H2 NH2 17 10.634 10.487 19.746
116 HN2 NH2 17 H1 NH2 17 9.999 11.458 21.061
117 H1 ACE 0 H1 ACE 0 30.532 12.384 15.398
118 H2 ACE 0 H2 ACE 0 32.178 12.019 15.960
119 H3 ACE 0 H3 ACE 0 30.788 11.218 16.713
120 H ASP 1 HN ASP 1 29.665 14.234 16.217
121 HA ASP 1 HA ASP 1 29.695 14.936 18.943
122 HB2 ASP 1 HB2 ASP 1 32.065 15.726 18.215
123 HB3 ASP 1 HB1 ASP 1 31.197 16.931 17.271
124 H ALA 2 HN ALA 2 28.438 16.879 19.360
125 HA ALA 2 HA ALA 2 27.451 18.433 17.078
126 HB1 ALA 2 HB1 ALA 2 25.150 18.521 18.004
127 HB2 ALA 2 HB2 ALA 2 25.600 16.898 17.442
128 HB3 ALA 2 HB3 ALA 2 25.577 17.268 19.175
129 H GLU 3 HN GLU 3 28.796 18.224 20.190
130 HA GLU 3 HA GLU 3 27.775 20.366 21.622
131 HB2 GLU 3 HB2 GLU 3 29.473 18.376 22.113
132 HB3 GLU 3 HB1 GLU 3 30.667 19.650 21.915
133 HG2 GLU 3 HG2 GLU 3 28.278 19.636 23.833
134 HG3 GLU 3 HG1 GLU 3 29.914 19.165 24.261
135 H PHE 4 HN PHE 4 30.070 20.469 18.935
136 HA PHE 4 HA PHE 4 31.230 22.996 19.203
137 HB2 PHE 4 HB2 PHE 4 31.190 22.971 16.658
138 HB3 PHE 4 HB1 PHE 4 31.984 21.644 17.469
139 HD1 PHE 4 HD1 PHE 4 28.727 22.543 15.766
140 HD2 PHE 4 HD2 PHE 4 31.488 19.426 16.885
141 HE1 PHE 4 HE1 PHE 4 27.458 20.903 14.395
142 HE2 PHE 4 HE2 PHE 4 30.230 17.824 15.476
143 HZ PHE 4 HZ PHE 4 28.187 18.542 14.284
144 H GLY 5 HN GLY 5 27.883 22.241 18.450
145 HA2 GLY 5 HA2 GLY 5 27.238 25.128 18.624
146 HA3 GLY 5 HA1 GLY 5 26.563 24.167 17.303
147 H HIS 6 HN HIS 6 26.979 22.377 20.257
148 HA HIS 6 HA HIS 6 24.138 22.797 21.085
149 HB2 HIS 6 HB2 HIS 6 24.288 20.555 20.238
150 HB3 HIS 6 HB1 HIS 6 25.831 20.280 20.994
151 HD2 HIS 6 HD2 HIS 6 25.911 19.890 23.716
152 HE1 HIS 6 HE1 HIS 6 21.839 18.767 24.014
153 HE2 HIS 6 HE2 HIS 6 24.078 18.802 25.214
154 H ASP 7 HN ASP 7 24.155 24.009 22.865
155 HA ASP 7 HA ASP 7 26.134 23.485 25.017
156 HB2 ASP 7 HB2 ASP 7 25.507 25.533 25.985
157 HB3 ASP 7 HB1 ASP 7 25.759 25.867 24.292
158 H SER 8 HN SER 8 22.657 23.740 24.302
159 HA SER 8 HA SER 8 22.128 21.192 25.447
160 HB2 SER 8 HB2 SER 8 22.021 22.437 27.551
161 HB3 SER 8 HB1 SER 8 20.845 23.569 26.852
162 HG SER 8 HG SER 8 19.924 21.776 28.043
163 H GLY 9 HN GLY 9 19.688 23.781 25.249
164 HA2 GLY 9 HA2 GLY 9 18.503 24.370 23.245
165 HA3 GLY 9 HA1 GLY 9 18.767 22.737 22.596
166 H PHE 10 HN PHE 10 17.902 23.191 25.967
167 HA PHE 10 HA PHE 10 15.403 21.779 25.734
168 HB2 PHE 10 HB2 PHE 10 15.316 22.376 28.232
169 HB3 PHE 10 HB1 PHE 10 16.480 21.250 27.611
170 HD1 PHE 10 HD1 PHE 10 17.065 24.958 27.345
171 HD2 PHE 10 HD2 PHE 10 17.922 21.305 29.478
172 HE1 PHE 10 HE1 PHE 10 18.944 26.065 28.512
173 HE2 PHE 10 HE2 PHE 10 19.836 22.418 30.591
174 HZ PHE 10 HZ PHE 10 20.317 24.812 30.138
175 H GLU 11 HN GLU 11 14.637 24.270 27.928
176 HA GLU 11 HA GLU 11 12.531 25.047 26.153
177 HB2 GLU 11 HB2 GLU 11 11.591 26.267 27.868
178 HB3 GLU 11 HB1 GLU 11 12.282 24.851 28.627
179 HG2 GLU 11 HG2 GLU 11 13.431 27.686 28.662
180 HG3 GLU 11 HG1 GLU 11 12.557 26.897 29.963
181 H VAL 12 HN VAL 12 15.618 26.587 26.924
182 HA VAL 12 HA VAL 12 15.071 28.550 24.757
183 HB VAL 12 HB VAL 12 16.150 29.449 26.800
184 HG11 VAL 12 HG11 VAL 12 18.478 28.952 27.339
185 HG12 VAL 12 HG12 VAL 12 17.507 27.480 27.469
186 HG13 VAL 12 HG13 VAL 12 18.552 27.738 26.056
187 HG21 VAL 12 HG21 VAL 12 17.896 30.699 25.634
188 HG22 VAL 12 HG22 VAL 12 17.931 29.502 24.328
189 HG23 VAL 12 HG23 VAL 12 16.477 30.483 24.592
190 H ARG 13 HN ARG 13 16.093 28.292 22.800
191 HA ARG 13 HA ARG 13 17.033 25.656 22.075
192 HB2 ARG 13 HB2 ARG 13 17.281 26.688 19.811
193 HB3 ARG 13 HB1 ARG 13 15.686 26.780 20.508
194 HG2 ARG 13 HG2 ARG 13 16.125 28.820 19.386
195 HG3 ARG 13 HG1 ARG 13 16.115 29.151 21.109
196 HD2 ARG 13 HD2 ARG 13 18.585 29.236 21.120
197 HD3 ARG 13 HD1 ARG 13 18.615 28.774 19.401
198 HE ARG 13 HE ARG 13 16.994 31.080 19.753
199 HH11 ARG 13 HH11 ARG 13 20.447 30.191 19.837
200 HH12 ARG 13 HH12 ARG 13 20.979 31.825 19.546
201 HH21 ARG 13 HH21 ARG 13 17.714 33.150 19.400
202 HH22 ARG 13 HH22 ARG 13 19.412 33.513 19.298
203 H HIS 14 HN HIS 14 19.016 25.650 20.525
204 HA HIS 14 HA HIS 14 21.401 25.685 21.881
205 HB2 HIS 14 HB2 HIS 14 20.698 25.947 18.943
206 HB3 HIS 14 HB1 HIS 14 22.354 25.913 19.462
207 HD1 HIS 14 HD1 HIS 14 22.677 23.747 18.050
208 HD2 HIS 14 HD2 HIS 14 20.373 23.462 21.511
209 HE1 HIS 14 HE1 HIS 14 22.736 21.325 18.729
210 H GLN 15 HN GLN 15 22.708 27.195 22.599
211 HA GLN 15 HA GLN 15 22.683 29.961 21.527
212 HB2 GLN 15 HB2 GLN 15 23.847 28.790 24.091
213 HB3 GLN 15 HB1 GLN 15 23.790 30.498 23.641
214 HG2 GLN 15 HG2 GLN 15 21.316 30.400 23.617
215 HG3 GLN 15 HG1 GLN 15 21.351 28.703 24.091
216 HE21 GLN 15 HE21 GLN 15 23.849 29.988 25.863
217 HE22 GLN 15 HE22 GLN 15 22.947 30.412 27.304
218 H LYS 16 HN LYS 16 24.328 30.537 20.236
219 HA LYS 16 HA LYS 16 26.992 29.416 20.350
220 HB2 LYS 16 HB2 LYS 16 26.864 28.371 18.082
221 HB3 LYS 16 HB1 LYS 16 26.011 27.486 19.344
222 HG2 LYS 16 HG2 LYS 16 23.842 28.376 18.564
223 HG3 LYS 16 HG1 LYS 16 24.668 29.341 17.324
224 HD2 LYS 16 HD2 LYS 16 25.524 27.305 16.267
225 HD3 LYS 16 HD1 LYS 16 24.710 26.298 17.481
226 HE2 LYS 16 HE2 LYS 16 23.275 28.322 15.724
227 HE3 LYS 16 HE1 LYS 16 23.514 26.637 15.241
228 HZ1 LYS 16 HZ1 LYS 16 21.369 26.982 16.221
229 HZ2 LYS 16 HZ2 LYS 16 22.291 25.954 17.181
230 HZ3 LYS 16 HZ3 LYS 16 22.066 27.555 17.640
231 HN1 NH2 17 H2 NH2 17 27.961 32.146 18.407
232 HN2 NH2 17 H1 NH2 17 28.423 30.766 19.385
Start of MODEL 3
1 H1 ACE 0 H1 ACE 0 33.049 16.038 20.863
2 H2 ACE 0 H2 ACE 0 33.919 15.265 22.203
3 H3 ACE 0 H3 ACE 0 34.211 14.732 20.529
4 H ASP 1 HN ASP 1 31.156 15.513 22.155
5 HA ASP 1 HA ASP 1 29.692 13.319 21.191
6 HB2 ASP 1 HB2 ASP 1 29.323 12.024 23.241
7 HB3 ASP 1 HB1 ASP 1 30.941 11.844 22.626
8 H ALA 2 HN ALA 2 27.585 13.668 21.417
9 HA ALA 2 HA ALA 2 26.335 15.102 23.557
10 HB1 ALA 2 HB1 ALA 2 25.497 17.018 22.160
11 HB2 ALA 2 HB2 ALA 2 27.234 17.100 22.489
12 HB3 ALA 2 HB3 ALA 2 26.658 16.559 20.898
13 H GLU 3 HN GLU 3 26.216 13.540 20.410
14 HA GLU 3 HA GLU 3 23.354 13.643 20.082
15 HB2 GLU 3 HB2 GLU 3 25.627 12.301 18.609
16 HB3 GLU 3 HB1 GLU 3 23.933 12.131 18.107
17 HG2 GLU 3 HG2 GLU 3 23.660 14.507 17.841
18 HG3 GLU 3 HG1 GLU 3 25.262 14.851 18.495
19 H PHE 4 HN PHE 4 24.927 11.907 22.334
20 HA PHE 4 HA PHE 4 23.216 9.554 22.391
21 HB2 PHE 4 HB2 PHE 4 23.897 9.541 24.791
22 HB3 PHE 4 HB1 PHE 4 25.236 9.516 23.659
23 HD1 PHE 4 HD1 PHE 4 23.355 11.672 26.063
24 HD2 PHE 4 HD2 PHE 4 26.906 11.260 23.651
25 HE1 PHE 4 HE1 PHE 4 24.404 13.556 27.282
26 HE2 PHE 4 HE2 PHE 4 27.933 13.161 24.868
27 HZ PHE 4 HZ PHE 4 26.709 14.291 26.695
28 H GLY 5 HN GLY 5 22.763 12.964 22.886
29 HA2 GLY 5 HA2 GLY 5 19.969 12.565 23.736
30 HA3 GLY 5 HA1 GLY 5 21.036 13.493 24.797
31 H HIS 6 HN HIS 6 21.623 13.752 21.326
32 HA HIS 6 HA HIS 6 20.284 16.407 21.296
33 HB2 HIS 6 HB2 HIS 6 22.621 16.841 21.478
34 HB3 HIS 6 HB1 HIS 6 23.016 15.670 20.234
35 HD2 HIS 6 HD2 HIS 6 22.381 16.283 17.633
36 HE1 HIS 6 HE1 HIS 6 22.234 20.464 18.278
37 HE2 HIS 6 HE2 HIS 6 22.377 18.633 16.524
38 H ASP 7 HN ASP 7 18.761 16.566 20.017
39 HA ASP 7 HA ASP 7 19.185 15.896 17.163
40 HB2 ASP 7 HB2 ASP 7 16.826 16.227 16.783
41 HB3 ASP 7 HB1 ASP 7 17.016 14.989 18.023
42 H SER 8 HN SER 8 18.367 17.849 15.830
43 HA SER 8 HA SER 8 20.188 19.773 15.955
44 HB2 SER 8 HB2 SER 8 17.353 19.984 14.905
45 HB3 SER 8 HB1 SER 8 18.596 21.199 14.593
46 HG SER 8 HG SER 8 18.422 19.547 12.965
47 H GLY 9 HN GLY 9 16.846 20.732 16.959
48 HA2 GLY 9 HA2 GLY 9 16.156 21.866 18.803
49 HA3 GLY 9 HA1 GLY 9 17.834 21.958 19.374
50 H PHE 10 HN PHE 10 17.329 23.319 16.181
51 HA PHE 10 HA PHE 10 18.503 25.705 17.150
52 HB2 PHE 10 HB2 PHE 10 18.368 26.440 14.758
53 HB3 PHE 10 HB1 PHE 10 19.246 24.976 15.121
54 HD1 PHE 10 HD1 PHE 10 15.781 26.042 13.997
55 HD2 PHE 10 HD2 PHE 10 18.969 23.158 13.718
56 HE1 PHE 10 HE1 PHE 10 14.582 24.862 12.170
57 HE2 PHE 10 HE2 PHE 10 17.733 21.949 11.957
58 HZ PHE 10 HZ PHE 10 15.543 22.814 11.161
59 H GLU 11 HN GLU 11 15.063 25.159 16.852
60 HA GLU 11 HA GLU 11 14.619 27.797 17.908
61 HB2 GLU 11 HB2 GLU 11 14.841 28.488 15.597
62 HB3 GLU 11 HB1 GLU 11 13.665 27.292 15.072
63 HG2 GLU 11 HG2 GLU 11 11.890 28.446 16.362
64 HG3 GLU 11 HG1 GLU 11 13.080 29.621 16.948
65 H VAL 12 HN VAL 12 12.892 25.133 16.134
66 HA VAL 12 HA VAL 12 11.204 24.651 18.486
67 HB VAL 12 HB VAL 12 10.515 23.780 16.280
68 HG11 VAL 12 HG11 VAL 12 11.562 21.951 15.166
69 HG12 VAL 12 HG12 VAL 12 12.849 23.142 15.429
70 HG13 VAL 12 HG13 VAL 12 12.724 21.720 16.476
71 HG21 VAL 12 HG21 VAL 12 9.872 21.550 17.050
72 HG22 VAL 12 HG22 VAL 12 11.099 21.608 18.331
73 HG23 VAL 12 HG23 VAL 12 9.726 22.735 18.360
74 H ARG 13 HN ARG 13 11.938 23.681 20.291
75 HA ARG 13 HA ARG 13 14.746 23.503 20.811
76 HB2 ARG 13 HB2 ARG 13 12.175 22.921 22.300
77 HB3 ARG 13 HB1 ARG 13 13.687 22.359 22.985
78 HG2 ARG 13 HG2 ARG 13 13.076 24.493 23.916
79 HG3 ARG 13 HG1 ARG 13 14.617 24.574 23.063
80 HD2 ARG 13 HD2 ARG 13 13.543 25.720 21.176
81 HD3 ARG 13 HD1 ARG 13 11.962 25.565 21.958
82 HE ARG 13 HE ARG 13 13.598 26.783 23.839
83 HH11 ARG 13 HH11 ARG 13 12.469 27.705 20.584
84 HH12 ARG 13 HH12 ARG 13 12.533 29.411 20.950
85 HH21 ARG 13 HH21 ARG 13 13.695 28.956 24.245
86 HH22 ARG 13 HH22 ARG 13 13.264 30.124 23.019
87 H HIS 14 HN HIS 14 15.402 21.354 22.190
88 HA HIS 14 HA HIS 14 15.665 19.095 20.488
89 HB2 HIS 14 HB2 HIS 14 15.801 19.509 23.488
90 HB3 HIS 14 HB1 HIS 14 15.861 17.896 22.794
91 HD1 HIS 14 HD1 HIS 14 18.266 17.282 23.363
92 HD2 HIS 14 HD2 HIS 14 17.854 20.894 21.264
93 HE1 HIS 14 HE1 HIS 14 20.603 18.004 22.706
94 H GLN 15 HN GLN 15 14.389 17.405 20.098
95 HA GLN 15 HA GLN 15 11.680 17.209 21.350
96 HB2 GLN 15 HB2 GLN 15 12.625 16.735 18.485
97 HB3 GLN 15 HB1 GLN 15 11.049 16.215 19.098
98 HG2 GLN 15 HG2 GLN 15 10.349 18.472 19.533
99 HG3 GLN 15 HG1 GLN 15 11.956 19.115 19.221
100 HE21 GLN 15 HE21 GLN 15 12.890 18.575 16.968
101 HE22 GLN 15 HE22 GLN 15 11.780 18.772 15.626
102 H LYS 16 HN LYS 16 11.529 15.392 22.515
103 HA LYS 16 HA LYS 16 12.788 12.910 21.604
104 HB2 LYS 16 HB2 LYS 16 14.061 12.504 23.548
105 HB3 LYS 16 HB1 LYS 16 14.581 14.041 22.894
106 HG2 LYS 16 HG2 LYS 16 12.484 14.292 25.010
107 HG3 LYS 16 HG1 LYS 16 13.926 13.444 25.528
108 HD2 LYS 16 HD2 LYS 16 14.226 15.686 26.125
109 HD3 LYS 16 HD1 LYS 16 15.323 15.404 24.772
110 HE2 LYS 16 HE2 LYS 16 13.977 16.659 23.281
111 HE3 LYS 16 HE1 LYS 16 12.550 16.542 24.329
112 HZ1 LYS 16 HZ1 LYS 16 13.533 18.709 24.439
113 HZ2 LYS 16 HZ2 LYS 16 13.636 17.935 25.928
114 HZ3 LYS 16 HZ3 LYS 16 14.998 18.060 24.950
115 HN1 NH2 17 H2 NH2 17 9.424 13.082 23.826
116 HN2 NH2 17 H1 NH2 17 10.189 14.513 23.174
117 H1 ACE 0 H1 ACE 0 29.091 12.648 13.721
118 H2 ACE 0 H2 ACE 0 30.844 12.423 13.874
119 H3 ACE 0 H3 ACE 0 29.723 11.245 14.604
120 H ASP 1 HN ASP 1 28.925 14.648 14.770
121 HA ASP 1 HA ASP 1 29.076 14.680 17.653
122 HB2 ASP 1 HB2 ASP 1 31.485 15.068 16.946
123 HB3 ASP 1 HB1 ASP 1 30.949 16.521 16.104
124 H ALA 2 HN ALA 2 28.362 16.684 18.573
125 HA ALA 2 HA ALA 2 27.232 18.770 16.855
126 HB1 ALA 2 HB1 ALA 2 25.081 18.770 18.046
127 HB2 ALA 2 HB2 ALA 2 25.332 17.227 17.210
128 HB3 ALA 2 HB3 ALA 2 25.565 17.334 18.969
129 H GLU 3 HN GLU 3 29.112 17.866 19.484
130 HA GLU 3 HA GLU 3 28.323 19.572 21.562
131 HB2 GLU 3 HB2 GLU 3 29.776 17.511 21.622
132 HB3 GLU 3 HB1 GLU 3 31.115 18.519 21.052
133 HG2 GLU 3 HG2 GLU 3 30.898 19.939 23.070
134 HG3 GLU 3 HG1 GLU 3 29.455 19.046 23.562
135 H PHE 4 HN PHE 4 30.138 20.361 18.669
136 HA PHE 4 HA PHE 4 31.529 22.674 19.474
137 HB2 PHE 4 HB2 PHE 4 31.348 23.245 17.016
138 HB3 PHE 4 HB1 PHE 4 32.032 21.680 17.407
139 HD1 PHE 4 HD1 PHE 4 28.853 23.331 16.235
140 HD2 PHE 4 HD2 PHE 4 31.139 19.693 16.509
141 HE1 PHE 4 HE1 PHE 4 27.266 22.209 14.701
142 HE2 PHE 4 HE2 PHE 4 29.570 18.579 14.958
143 HZ PHE 4 HZ PHE 4 27.616 19.825 14.060
144 H GLY 5 HN GLY 5 28.113 22.263 19.292
145 HA2 GLY 5 HA2 GLY 5 27.774 25.123 19.955
146 HA3 GLY 5 HA1 GLY 5 26.763 24.421 18.682
147 H HIS 6 HN HIS 6 27.277 21.862 20.761
148 HA HIS 6 HA HIS 6 24.684 22.335 22.111
149 HB2 HIS 6 HB2 HIS 6 24.879 20.253 20.815
150 HB3 HIS 6 HB1 HIS 6 26.283 19.784 21.756
151 HD2 HIS 6 HD2 HIS 6 25.935 19.106 24.335
152 HE1 HIS 6 HE1 HIS 6 21.704 18.906 24.274
153 HE2 HIS 6 HE2 HIS 6 23.787 18.370 25.619
154 H ASP 7 HN ASP 7 24.773 23.244 23.966
155 HA ASP 7 HA ASP 7 26.223 21.758 26.089
156 HB2 ASP 7 HB2 ASP 7 26.069 23.647 27.541
157 HB3 ASP 7 HB1 ASP 7 26.849 24.198 26.063
158 H SER 8 HN SER 8 23.265 22.915 24.612
159 HA SER 8 HA SER 8 21.534 21.099 25.998
160 HB2 SER 8 HB2 SER 8 20.128 22.784 27.109
161 HB3 SER 8 HB1 SER 8 21.744 22.680 27.809
162 HG SER 8 HG SER 8 21.183 24.838 27.539
163 H GLY 9 HN GLY 9 19.616 23.704 25.351
164 HA2 GLY 9 HA2 GLY 9 18.796 24.518 23.239
165 HA3 GLY 9 HA1 GLY 9 19.212 22.965 22.487
166 H PHE 10 HN PHE 10 17.821 22.772 25.691
167 HA PHE 10 HA PHE 10 15.444 21.504 24.504
168 HB2 PHE 10 HB2 PHE 10 15.338 20.428 26.822
169 HB3 PHE 10 HB1 PHE 10 16.585 19.956 25.692
170 HD1 PHE 10 HD1 PHE 10 16.557 22.902 28.070
171 HD2 PHE 10 HD2 PHE 10 18.317 19.116 27.005
172 HE1 PHE 10 HE1 PHE 10 18.330 23.253 29.753
173 HE2 PHE 10 HE2 PHE 10 20.043 19.449 28.751
174 HZ PHE 10 HZ PHE 10 20.080 21.531 30.093
175 H GLU 11 HN GLU 11 16.027 24.460 26.239
176 HA GLU 11 HA GLU 11 13.153 24.879 26.140
177 HB2 GLU 11 HB2 GLU 11 12.648 25.424 28.277
178 HB3 GLU 11 HB1 GLU 11 13.614 23.977 28.485
179 HG2 GLU 11 HG2 GLU 11 14.624 26.831 28.932
180 HG3 GLU 11 HG1 GLU 11 13.979 25.777 30.174
181 H VAL 12 HN VAL 12 16.356 26.249 26.883
182 HA VAL 12 HA VAL 12 15.796 28.565 25.142
183 HB VAL 12 HB VAL 12 17.554 28.591 26.968
184 HG11 VAL 12 HG11 VAL 12 19.707 27.511 26.625
185 HG12 VAL 12 HG12 VAL 12 18.450 26.267 26.679
186 HG13 VAL 12 HG13 VAL 12 19.157 26.754 25.126
187 HG21 VAL 12 HG21 VAL 12 19.207 29.783 25.659
188 HG22 VAL 12 HG22 VAL 12 18.630 29.038 24.161
189 HG23 VAL 12 HG23 VAL 12 17.583 30.156 25.046
190 H ARG 13 HN ARG 13 16.505 28.468 22.865
191 HA ARG 13 HA ARG 13 16.794 25.727 21.765
192 HB2 ARG 13 HB2 ARG 13 16.568 26.831 19.569
193 HB3 ARG 13 HB1 ARG 13 15.200 27.003 20.633
194 HG2 ARG 13 HG2 ARG 13 15.414 29.051 19.544
195 HG3 ARG 13 HG1 ARG 13 15.981 29.349 21.181
196 HD2 ARG 13 HD2 ARG 13 18.303 29.314 20.433
197 HD3 ARG 13 HD1 ARG 13 17.814 28.718 18.841
198 HE ARG 13 HE ARG 13 16.626 31.273 19.624
199 HH11 ARG 13 HH11 ARG 13 19.313 29.718 17.870
200 HH12 ARG 13 HH12 ARG 13 19.648 31.152 16.930
201 HH21 ARG 13 HH21 ARG 13 17.107 33.086 18.383
202 HH22 ARG 13 HH22 ARG 13 18.426 33.053 17.238
203 H HIS 14 HN HIS 14 18.505 25.620 19.867
204 HA HIS 14 HA HIS 14 21.141 26.057 20.945
205 HB2 HIS 14 HB2 HIS 14 19.980 24.988 18.409
206 HB3 HIS 14 HB1 HIS 14 21.579 25.713 18.287
207 HD1 HIS 14 HD1 HIS 14 23.525 24.203 18.898
208 HD2 HIS 14 HD2 HIS 14 19.827 22.956 20.442
209 HE1 HIS 14 HE1 HIS 14 23.918 21.935 19.963
210 H GLN 15 HN GLN 15 22.001 27.954 21.226
211 HA GLN 15 HA GLN 15 20.630 30.269 20.416
212 HB2 GLN 15 HB2 GLN 15 23.344 30.040 21.780
213 HB3 GLN 15 HB1 GLN 15 22.256 31.432 21.796
214 HG2 GLN 15 HG2 GLN 15 20.531 29.831 22.910
215 HG3 GLN 15 HG1 GLN 15 21.870 28.714 23.114
216 HE21 GLN 15 HE21 GLN 15 22.209 28.731 25.316
217 HE22 GLN 15 HE22 GLN 15 22.446 30.182 26.267
218 H LYS 16 HN LYS 16 23.610 28.816 19.110
219 HA LYS 16 HA LYS 16 23.576 30.707 16.892
220 HB2 LYS 16 HB2 LYS 16 24.817 31.878 18.760
221 HB3 LYS 16 HB1 LYS 16 26.032 30.598 18.702
222 HG2 LYS 16 HG2 LYS 16 26.630 31.202 16.409
223 HG3 LYS 16 HG1 LYS 16 25.245 32.302 16.296
224 HD2 LYS 16 HD2 LYS 16 26.251 33.660 18.185
225 HD3 LYS 16 HD1 LYS 16 27.702 32.636 18.073
226 HE2 LYS 16 HE2 LYS 16 27.998 33.322 15.715
227 HE3 LYS 16 HE1 LYS 16 26.506 34.278 15.797
228 HZ1 LYS 16 HZ1 LYS 16 28.446 35.640 16.070
229 HZ2 LYS 16 HZ2 LYS 16 27.518 35.648 17.472
230 HZ3 LYS 16 HZ3 LYS 16 28.935 34.743 17.406
231 HN1 NH2 17 H2 NH2 17 24.982 28.097 15.035
232 HN2 NH2 17 H1 NH2 17 24.035 29.569 15.095
Start of MODEL 4
1 H1 ACE 0 H1 ACE 0 32.790 14.653 23.669
2 H2 ACE 0 H2 ACE 0 33.505 13.078 24.062
3 H3 ACE 0 H3 ACE 0 33.481 13.656 22.377
4 H ASP 1 HN ASP 1 30.594 14.587 23.815
5 HA ASP 1 HA ASP 1 29.039 12.784 22.258
6 HB2 ASP 1 HB2 ASP 1 29.754 11.409 24.400
7 HB3 ASP 1 HB1 ASP 1 28.592 12.416 25.238
8 H ALA 2 HN ALA 2 26.836 13.343 22.187
9 HA ALA 2 HA ALA 2 25.555 15.165 23.986
10 HB1 ALA 2 HB1 ALA 2 25.090 16.969 22.301
11 HB2 ALA 2 HB2 ALA 2 26.775 16.908 22.826
12 HB3 ALA 2 HB3 ALA 2 26.320 16.236 21.245
13 H GLU 3 HN GLU 3 25.541 13.259 20.991
14 HA GLU 3 HA GLU 3 22.826 13.887 20.317
15 HB2 GLU 3 HB2 GLU 3 24.769 11.886 19.145
16 HB3 GLU 3 HB1 GLU 3 23.171 12.258 18.476
17 HG2 GLU 3 HG2 GLU 3 23.855 14.674 18.309
18 HG3 GLU 3 HG1 GLU 3 25.491 14.202 18.777
19 H PHE 4 HN PHE 4 23.679 11.951 22.817
20 HA PHE 4 HA PHE 4 21.619 9.938 22.708
21 HB2 PHE 4 HB2 PHE 4 21.752 10.178 25.221
22 HB3 PHE 4 HB1 PHE 4 23.261 9.784 24.417
23 HD1 PHE 4 HD1 PHE 4 21.361 12.628 25.991
24 HD2 PHE 4 HD2 PHE 4 25.167 11.177 24.606
25 HE1 PHE 4 HE1 PHE 4 22.467 14.608 26.967
26 HE2 PHE 4 HE2 PHE 4 26.290 13.141 25.631
27 HZ PHE 4 HZ PHE 4 24.938 14.870 26.790
28 H GLY 5 HN GLY 5 21.659 13.435 23.202
29 HA2 GLY 5 HA2 GLY 5 18.689 13.488 23.477
30 HA3 GLY 5 HA1 GLY 5 19.787 14.600 24.316
31 H HIS 6 HN HIS 6 21.552 14.647 21.739
32 HA HIS 6 HA HIS 6 20.118 16.939 20.604
33 HB2 HIS 6 HB2 HIS 6 22.452 17.189 21.260
34 HB3 HIS 6 HB1 HIS 6 22.945 15.952 20.120
35 HD2 HIS 6 HD2 HIS 6 22.554 16.527 17.418
36 HE1 HIS 6 HE1 HIS 6 22.650 20.730 17.987
37 HE2 HIS 6 HE2 HIS 6 22.805 18.853 16.280
38 H ASP 7 HN ASP 7 18.523 16.291 19.383
39 HA ASP 7 HA ASP 7 18.962 14.780 16.898
40 HB2 ASP 7 HB2 ASP 7 16.672 15.593 16.359
41 HB3 ASP 7 HB1 ASP 7 16.739 14.657 17.836
42 H SER 8 HN SER 8 17.980 18.121 17.738
43 HA SER 8 HA SER 8 20.333 19.284 16.663
44 HB2 SER 8 HB2 SER 8 19.236 18.986 14.506
45 HB3 SER 8 HB1 SER 8 17.790 19.820 15.101
46 HG SER 8 HG SER 8 19.196 21.214 13.992
47 H GLY 9 HN GLY 9 17.105 20.719 16.670
48 HA2 GLY 9 HA2 GLY 9 15.902 21.698 18.339
49 HA3 GLY 9 HA1 GLY 9 17.276 21.600 19.460
50 H PHE 10 HN PHE 10 17.044 23.140 16.181
51 HA PHE 10 HA PHE 10 18.503 25.429 17.177
52 HB2 PHE 10 HB2 PHE 10 18.317 26.157 14.742
53 HB3 PHE 10 HB1 PHE 10 19.222 24.716 15.146
54 HD1 PHE 10 HD1 PHE 10 15.598 25.487 14.253
55 HD2 PHE 10 HD2 PHE 10 19.083 23.060 13.561
56 HE1 PHE 10 HE1 PHE 10 14.320 24.097 12.670
57 HE2 PHE 10 HE2 PHE 10 17.773 21.608 12.048
58 HZ PHE 10 HZ PHE 10 15.385 22.123 11.586
59 H GLU 11 HN GLU 11 15.066 24.907 16.857
60 HA GLU 11 HA GLU 11 14.527 27.720 17.504
61 HB2 GLU 11 HB2 GLU 11 14.669 27.724 15.038
62 HB3 GLU 11 HB1 GLU 11 13.410 26.475 14.968
63 HG2 GLU 11 HG2 GLU 11 11.850 28.050 16.151
64 HG3 GLU 11 HG1 GLU 11 13.117 29.281 16.146
65 H VAL 12 HN VAL 12 13.006 24.643 16.425
66 HA VAL 12 HA VAL 12 11.322 24.455 18.818
67 HB VAL 12 HB VAL 12 10.876 23.166 16.698
68 HG11 VAL 12 HG11 VAL 12 12.165 21.211 16.098
69 HG12 VAL 12 HG12 VAL 12 13.246 22.614 16.095
70 HG13 VAL 12 HG13 VAL 12 13.289 21.459 17.440
71 HG21 VAL 12 HG21 VAL 12 10.311 21.054 17.790
72 HG22 VAL 12 HG22 VAL 12 11.364 21.450 19.160
73 HG23 VAL 12 HG23 VAL 12 9.926 22.435 18.828
74 H ARG 13 HN ARG 13 12.132 23.467 20.798
75 HA ARG 13 HA ARG 13 15.032 23.390 21.115
76 HB2 ARG 13 HB2 ARG 13 14.542 22.634 23.407
77 HB3 ARG 13 HB1 ARG 13 13.780 24.141 22.952
78 HG2 ARG 13 HG2 ARG 13 12.257 22.938 24.284
79 HG3 ARG 13 HG1 ARG 13 11.598 22.986 22.654
80 HD2 ARG 13 HD2 ARG 13 12.171 20.650 22.299
81 HD3 ARG 13 HD1 ARG 13 13.108 20.612 23.814
82 HE ARG 13 HE ARG 13 10.499 21.443 24.445
83 HH11 ARG 13 HH11 ARG 13 12.042 18.444 23.291
84 HH12 ARG 13 HH12 ARG 13 10.882 17.419 24.100
85 HH21 ARG 13 HH21 ARG 13 9.041 20.065 25.480
86 HH22 ARG 13 HH22 ARG 13 9.195 18.332 25.316
87 H HIS 14 HN HIS 14 15.892 21.250 22.301
88 HA HIS 14 HA HIS 14 16.188 19.160 20.472
89 HB2 HIS 14 HB2 HIS 14 16.220 19.260 23.511
90 HB3 HIS 14 HB1 HIS 14 16.446 17.755 22.645
91 HD1 HIS 14 HD1 HIS 14 18.792 17.522 23.763
92 HD2 HIS 14 HD2 HIS 14 18.313 20.660 21.020
93 HE1 HIS 14 HE1 HIS 14 21.123 18.169 23.002
94 H GLN 15 HN GLN 15 14.609 17.907 19.559
95 HA GLN 15 HA GLN 15 12.012 17.518 20.842
96 HB2 GLN 15 HB2 GLN 15 13.214 16.444 18.261
97 HB3 GLN 15 HB1 GLN 15 11.534 16.276 18.769
98 HG2 GLN 15 HG2 GLN 15 11.152 18.667 18.665
99 HG3 GLN 15 HG1 GLN 15 12.861 18.981 18.332
100 HE21 GLN 15 HE21 GLN 15 13.730 17.580 16.357
101 HE22 GLN 15 HE22 GLN 15 12.729 17.696 14.924
102 H LYS 16 HN LYS 16 15.035 15.762 20.509
103 HA LYS 16 HA LYS 16 13.891 13.338 21.826
104 HB2 LYS 16 HB2 LYS 16 16.038 13.729 19.719
105 HB3 LYS 16 HB1 LYS 16 15.988 12.270 20.700
106 HG2 LYS 16 HG2 LYS 16 13.751 11.724 19.995
107 HG3 LYS 16 HG1 LYS 16 13.577 13.255 19.124
108 HD2 LYS 16 HD2 LYS 16 15.086 12.629 17.429
109 HD3 LYS 16 HD1 LYS 16 15.770 11.304 18.378
110 HE2 LYS 16 HE2 LYS 16 14.276 10.568 16.512
111 HE3 LYS 16 HE1 LYS 16 13.809 9.952 18.108
112 HZ1 LYS 16 HZ1 LYS 16 11.924 10.702 16.876
113 HZ2 LYS 16 HZ2 LYS 16 12.150 11.666 18.236
114 HZ3 LYS 16 HZ3 LYS 16 12.584 12.241 16.716
115 HN1 NH2 17 H2 NH2 17 16.836 13.103 23.985
116 HN2 NH2 17 H1 NH2 17 15.980 12.099 22.836
117 H1 ACE 0 H1 ACE 0 29.284 11.412 15.168
118 H2 ACE 0 H2 ACE 0 30.147 10.294 16.246
119 H3 ACE 0 H3 ACE 0 28.372 10.195 16.084
120 H ASP 1 HN ASP 1 28.453 13.314 16.023
121 HA ASP 1 HA ASP 1 28.018 13.722 18.823
122 HB2 ASP 1 HB2 ASP 1 30.728 13.747 18.110
123 HB3 ASP 1 HB1 ASP 1 30.309 15.437 18.023
124 H ALA 2 HN ALA 2 28.085 16.128 19.332
125 HA ALA 2 HA ALA 2 27.415 18.001 17.201
126 HB1 ALA 2 HB1 ALA 2 25.289 18.650 18.252
127 HB2 ALA 2 HB2 ALA 2 25.241 16.969 17.672
128 HB3 ALA 2 HB3 ALA 2 25.429 17.309 19.407
129 H GLU 3 HN GLU 3 28.437 17.186 20.440
130 HA GLU 3 HA GLU 3 28.219 19.547 21.866
131 HB2 GLU 3 HB2 GLU 3 29.107 17.021 22.330
132 HB3 GLU 3 HB1 GLU 3 30.638 17.877 22.355
133 HG2 GLU 3 HG2 GLU 3 28.163 18.540 24.026
134 HG3 GLU 3 HG1 GLU 3 29.544 17.605 24.585
135 H PHE 4 HN PHE 4 30.390 18.938 19.215
136 HA PHE 4 HA PHE 4 32.481 20.735 19.727
137 HB2 PHE 4 HB2 PHE 4 32.525 20.832 17.140
138 HB3 PHE 4 HB1 PHE 4 32.848 19.322 17.969
139 HD1 PHE 4 HD1 PHE 4 29.958 21.169 16.346
140 HD2 PHE 4 HD2 PHE 4 31.877 17.385 17.132
141 HE1 PHE 4 HE1 PHE 4 28.304 20.021 14.907
142 HE2 PHE 4 HE2 PHE 4 30.234 16.256 15.676
143 HZ PHE 4 HZ PHE 4 28.443 17.563 14.559
144 H GLY 5 HN GLY 5 29.150 21.423 18.812
145 HA2 GLY 5 HA2 GLY 5 29.749 24.350 18.941
146 HA3 GLY 5 HA1 GLY 5 28.666 23.655 17.717
147 H HIS 6 HN HIS 6 27.843 21.634 20.039
148 HA HIS 6 HA HIS 6 25.378 23.016 20.463
149 HB2 HIS 6 HB2 HIS 6 25.058 20.758 20.196
150 HB3 HIS 6 HB1 HIS 6 26.510 20.331 21.053
151 HD2 HIS 6 HD2 HIS 6 26.481 20.241 23.748
152 HE1 HIS 6 HE1 HIS 6 22.301 19.608 23.988
153 HE2 HIS 6 HE2 HIS 6 24.494 19.463 25.250
154 H ASP 7 HN ASP 7 24.859 24.422 21.898
155 HA ASP 7 HA ASP 7 26.391 24.929 24.320
156 HB2 ASP 7 HB2 ASP 7 24.617 26.664 24.674
157 HB3 ASP 7 HB1 ASP 7 25.553 26.799 23.189
158 H SER 8 HN SER 8 22.907 24.388 23.893
159 HA SER 8 HA SER 8 22.812 21.812 25.079
160 HB2 SER 8 HB2 SER 8 21.999 24.134 26.813
161 HB3 SER 8 HB1 SER 8 21.051 22.635 26.829
162 HG SER 8 HG SER 8 22.878 22.804 28.344
163 H GLY 9 HN GLY 9 20.398 24.466 25.211
164 HA2 GLY 9 HA2 GLY 9 18.675 25.003 23.862
165 HA3 GLY 9 HA1 GLY 9 19.348 23.959 22.587
166 H PHE 10 HN PHE 10 18.371 23.002 25.876
167 HA PHE 10 HA PHE 10 16.636 20.932 24.728
168 HB2 PHE 10 HB2 PHE 10 16.874 19.922 27.052
169 HB3 PHE 10 HB1 PHE 10 18.221 19.902 25.937
170 HD1 PHE 10 HD1 PHE 10 17.859 23.133 27.656
171 HD2 PHE 10 HD2 PHE 10 19.513 19.170 27.931
172 HE1 PHE 10 HE1 PHE 10 19.491 23.950 29.275
173 HE2 PHE 10 HE2 PHE 10 21.126 19.983 29.629
174 HZ PHE 10 HZ PHE 10 21.134 22.382 30.294
175 H GLU 11 HN GLU 11 16.286 23.719 26.951
176 HA GLU 11 HA GLU 11 13.425 22.980 27.293
177 HB2 GLU 11 HB2 GLU 11 13.338 24.033 29.281
178 HB3 GLU 11 HB1 GLU 11 14.895 23.247 29.352
179 HG2 GLU 11 HG2 GLU 11 14.422 26.231 28.876
180 HG3 GLU 11 HG1 GLU 11 14.761 25.475 30.409
181 H VAL 12 HN VAL 12 15.505 25.842 26.809
182 HA VAL 12 HA VAL 12 13.620 26.978 24.823
183 HB VAL 12 HB VAL 12 14.628 28.516 26.498
184 HG11 VAL 12 HG11 VAL 12 17.024 29.173 26.306
185 HG12 VAL 12 HG12 VAL 12 16.808 27.552 26.948
186 HG13 VAL 12 HG13 VAL 12 17.318 27.776 25.264
187 HG21 VAL 12 HG21 VAL 12 15.324 30.243 24.986
188 HG22 VAL 12 HG22 VAL 12 15.687 29.077 23.710
189 HG23 VAL 12 HG23 VAL 12 14.004 29.322 24.237
190 H ARG 13 HN ARG 13 14.641 27.343 22.624
191 HA ARG 13 HA ARG 13 16.106 25.084 21.642
192 HB2 ARG 13 HB2 ARG 13 16.180 26.285 19.551
193 HB3 ARG 13 HB1 ARG 13 14.572 26.325 20.233
194 HG2 ARG 13 HG2 ARG 13 16.475 28.670 20.666
195 HG3 ARG 13 HG1 ARG 13 15.652 28.462 19.134
196 HD2 ARG 13 HD2 ARG 13 13.454 28.337 20.466
197 HD3 ARG 13 HD1 ARG 13 14.387 28.939 21.843
198 HE ARG 13 HE ARG 13 14.909 30.606 19.618
199 HH11 ARG 13 HH11 ARG 13 12.174 29.825 21.767
200 HH12 ARG 13 HH12 ARG 13 11.397 31.369 21.504
201 HH21 ARG 13 HH21 ARG 13 13.820 32.593 19.291
202 HH22 ARG 13 HH22 ARG 13 12.331 32.918 20.147
203 H HIS 14 HN HIS 14 18.162 25.499 20.229
204 HA HIS 14 HA HIS 14 20.424 26.013 21.794
205 HB2 HIS 14 HB2 HIS 14 19.844 25.866 18.842
206 HB3 HIS 14 HB1 HIS 14 21.373 26.550 19.350
207 HD1 HIS 14 HD1 HIS 14 23.172 24.839 19.070
208 HD2 HIS 14 HD2 HIS 14 19.581 23.247 20.562
209 HE1 HIS 14 HE1 HIS 14 23.584 22.361 19.477
210 H GLN 15 HN GLN 15 21.695 27.761 22.206
211 HA GLN 15 HA GLN 15 20.417 30.417 21.752
212 HB2 GLN 15 HB2 GLN 15 22.006 29.217 24.069
213 HB3 GLN 15 HB1 GLN 15 21.581 30.926 23.965
214 HG2 GLN 15 HG2 GLN 15 19.623 28.612 24.149
215 HG3 GLN 15 HG1 GLN 15 20.023 29.759 25.418
216 HE21 GLN 15 HE21 GLN 15 18.206 29.284 22.436
217 HE22 GLN 15 HE22 GLN 15 17.355 30.814 22.466
218 H LYS 16 HN LYS 16 23.488 28.713 21.376
219 HA LYS 16 HA LYS 16 24.888 31.339 21.085
220 HB2 LYS 16 HB2 LYS 16 25.980 28.650 21.976
221 HB3 LYS 16 HB1 LYS 16 26.877 30.166 21.870
222 HG2 LYS 16 HG2 LYS 16 25.464 31.176 23.632
223 HG3 LYS 16 HG1 LYS 16 24.471 29.717 23.703
224 HD2 LYS 16 HD2 LYS 16 25.942 29.647 25.562
225 HD3 LYS 16 HD1 LYS 16 26.437 28.397 24.425
226 HE2 LYS 16 HE2 LYS 16 28.189 30.054 23.557
227 HE3 LYS 16 HE1 LYS 16 27.789 31.049 24.973
228 HZ1 LYS 16 HZ1 LYS 16 29.641 29.585 25.389
229 HZ2 LYS 16 HZ2 LYS 16 28.336 29.177 26.369
230 HZ3 LYS 16 HZ3 LYS 16 28.703 28.238 25.023
231 HN1 NH2 17 H2 NH2 17 26.569 30.481 18.086
232 HN2 NH2 17 H1 NH2 17 26.574 31.507 19.506
Start of MODEL 5
1 H1 ACE 0 H1 ACE 0 33.349 16.336 23.052
2 H2 ACE 0 H2 ACE 0 33.312 15.631 24.675
3 H3 ACE 0 H3 ACE 0 34.014 14.707 23.319
4 H ASP 1 HN ASP 1 31.907 15.670 21.478
5 HA ASP 1 HA ASP 1 29.972 15.046 20.567
6 HB2 ASP 1 HB2 ASP 1 30.279 12.584 22.319
7 HB3 ASP 1 HB1 ASP 1 29.153 12.749 20.978
8 H ALA 2 HN ALA 2 27.602 14.319 21.012
9 HA ALA 2 HA ALA 2 26.528 15.167 23.575
10 HB1 ALA 2 HB1 ALA 2 25.311 17.127 22.629
11 HB2 ALA 2 HB2 ALA 2 27.065 17.372 22.684
12 HB3 ALA 2 HB3 ALA 2 26.269 16.985 21.143
13 H GLU 3 HN GLU 3 26.090 13.776 20.420
14 HA GLU 3 HA GLU 3 23.322 14.069 20.133
15 HB2 GLU 3 HB2 GLU 3 25.057 11.889 18.937
16 HB3 GLU 3 HB1 GLU 3 23.470 12.425 18.383
17 HG2 GLU 3 HG2 GLU 3 24.681 13.680 16.943
18 HG3 GLU 3 HG1 GLU 3 24.741 14.803 18.296
19 H PHE 4 HN PHE 4 24.989 11.884 22.219
20 HA PHE 4 HA PHE 4 23.043 9.855 22.635
21 HB2 PHE 4 HB2 PHE 4 24.176 9.747 24.890
22 HB3 PHE 4 HB1 PHE 4 25.206 9.558 23.485
23 HD1 PHE 4 HD1 PHE 4 24.155 12.052 26.093
24 HD2 PHE 4 HD2 PHE 4 27.095 10.966 23.125
25 HE1 PHE 4 HE1 PHE 4 25.663 13.840 26.919
26 HE2 PHE 4 HE2 PHE 4 28.600 12.739 23.977
27 HZ PHE 4 HZ PHE 4 27.887 14.186 25.860
28 H GLY 5 HN GLY 5 22.999 13.245 23.404
29 HA2 GLY 5 HA2 GLY 5 20.349 12.991 24.711
30 HA3 GLY 5 HA1 GLY 5 21.616 14.021 25.410
31 H HIS 6 HN HIS 6 21.579 13.846 21.917
32 HA HIS 6 HA HIS 6 20.069 16.381 21.671
33 HB2 HIS 6 HB2 HIS 6 22.222 17.260 21.875
34 HB3 HIS 6 HB1 HIS 6 22.979 15.943 21.022
35 HD2 HIS 6 HD2 HIS 6 22.761 15.797 18.333
36 HE1 HIS 6 HE1 HIS 6 21.719 19.851 17.748
37 HE2 HIS 6 HE2 HIS 6 22.505 17.730 16.610
38 H ASP 7 HN ASP 7 18.901 16.582 19.999
39 HA ASP 7 HA ASP 7 19.199 14.838 17.598
40 HB2 ASP 7 HB2 ASP 7 16.759 14.958 17.420
41 HB3 ASP 7 HB1 ASP 7 17.222 14.168 18.883
42 H SER 8 HN SER 8 18.616 18.056 18.964
43 HA SER 8 HA SER 8 18.680 19.462 16.416
44 HB2 SER 8 HB2 SER 8 16.461 18.269 16.448
45 HB3 SER 8 HB1 SER 8 16.037 19.174 17.907
46 HG SER 8 HG SER 8 15.249 20.116 15.980
47 H GLY 9 HN GLY 9 16.773 21.502 17.788
48 HA2 GLY 9 HA2 GLY 9 16.933 22.968 19.664
49 HA3 GLY 9 HA1 GLY 9 18.639 22.555 19.874
50 H PHE 10 HN PHE 10 17.693 23.051 16.542
51 HA PHE 10 HA PHE 10 19.545 25.310 16.567
52 HB2 PHE 10 HB2 PHE 10 19.481 24.895 14.079
53 HB3 PHE 10 HB1 PHE 10 20.178 23.680 15.137
54 HD1 PHE 10 HD1 PHE 10 16.960 24.503 13.404
55 HD2 PHE 10 HD2 PHE 10 19.570 21.420 14.894
56 HE1 PHE 10 HE1 PHE 10 15.543 22.784 12.320
57 HE2 PHE 10 HE2 PHE 10 18.191 19.706 13.758
58 HZ PHE 10 HZ PHE 10 16.173 20.384 12.473
59 H GLU 11 HN GLU 11 16.072 24.989 16.034
60 HA GLU 11 HA GLU 11 15.939 27.757 16.557
61 HB2 GLU 11 HB2 GLU 11 14.877 28.756 14.821
62 HB3 GLU 11 HB1 GLU 11 16.149 27.860 14.020
63 HG2 GLU 11 HG2 GLU 11 13.208 27.046 14.123
64 HG3 GLU 11 HG1 GLU 11 13.986 27.927 12.825
65 H VAL 12 HN VAL 12 14.084 24.954 15.346
66 HA VAL 12 HA VAL 12 12.153 24.957 17.508
67 HB VAL 12 HB VAL 12 12.047 23.592 15.356
68 HG11 VAL 12 HG11 VAL 12 13.234 21.504 15.148
69 HG12 VAL 12 HG12 VAL 12 14.423 22.809 15.310
70 HG13 VAL 12 HG13 VAL 12 14.056 21.753 16.692
71 HG21 VAL 12 HG21 VAL 12 11.120 21.570 16.429
72 HG22 VAL 12 HG22 VAL 12 11.806 22.086 17.983
73 HG23 VAL 12 HG23 VAL 12 10.562 23.068 17.179
74 H ARG 13 HN ARG 13 12.534 24.120 19.604
75 HA ARG 13 HA ARG 13 15.288 23.755 20.482
76 HB2 ARG 13 HB2 ARG 13 14.220 23.253 22.678
77 HB3 ARG 13 HB1 ARG 13 13.961 24.839 22.002
78 HG2 ARG 13 HG2 ARG 13 11.968 24.013 23.075
79 HG3 ARG 13 HG1 ARG 13 11.675 24.275 21.355
80 HD2 ARG 13 HD2 ARG 13 11.809 21.883 20.911
81 HD3 ARG 13 HD1 ARG 13 12.358 21.578 22.570
82 HE ARG 13 HE ARG 13 9.630 22.125 21.647
83 HH11 ARG 13 HH11 ARG 13 11.782 21.926 24.487
84 HH12 ARG 13 HH12 ARG 13 10.454 21.696 25.599
85 HH21 ARG 13 HH21 ARG 13 7.963 21.869 23.123
86 HH22 ARG 13 HH22 ARG 13 8.302 21.662 24.833
87 H HIS 14 HN HIS 14 15.457 21.581 22.036
88 HA HIS 14 HA HIS 14 15.748 19.315 20.353
89 HB2 HIS 14 HB2 HIS 14 15.547 19.680 23.362
90 HB3 HIS 14 HB1 HIS 14 15.627 18.082 22.645
91 HD1 HIS 14 HD1 HIS 14 17.955 17.584 23.792
92 HD2 HIS 14 HD2 HIS 14 17.875 20.800 21.102
93 HE1 HIS 14 HE1 HIS 14 20.374 18.153 23.272
94 H GLN 15 HN GLN 15 14.264 18.022 19.491
95 HA GLN 15 HA GLN 15 11.476 18.141 20.360
96 HB2 GLN 15 HB2 GLN 15 12.763 16.452 18.179
97 HB3 GLN 15 HB1 GLN 15 11.043 16.754 18.447
98 HG2 GLN 15 HG2 GLN 15 11.510 19.237 18.111
99 HG3 GLN 15 HG1 GLN 15 13.145 18.803 17.605
100 HE21 GLN 15 HE21 GLN 15 9.946 19.306 16.533
101 HE22 GLN 15 HE22 GLN 15 10.114 18.597 14.939
102 H LYS 16 HN LYS 16 14.304 16.111 20.928
103 HA LYS 16 HA LYS 16 12.848 13.871 22.087
104 HB2 LYS 16 HB2 LYS 16 15.749 14.778 22.282
105 HB3 LYS 16 HB1 LYS 16 15.092 13.369 23.111
106 HG2 LYS 16 HG2 LYS 16 14.360 12.451 20.881
107 HG3 LYS 16 HG1 LYS 16 15.266 13.747 20.107
108 HD2 LYS 16 HD2 LYS 16 16.345 11.550 21.931
109 HD3 LYS 16 HD1 LYS 16 16.591 11.697 20.190
110 HE2 LYS 16 HE2 LYS 16 17.921 13.770 20.568
111 HE3 LYS 16 HE1 LYS 16 17.701 13.592 22.309
112 HZ1 LYS 16 HZ1 LYS 16 19.791 12.709 21.576
113 HZ2 LYS 16 HZ2 LYS 16 18.820 11.468 22.165
114 HZ3 LYS 16 HZ3 LYS 16 19.025 11.660 20.507
115 HN1 NH2 17 H2 NH2 17 11.873 15.400 25.090
116 HN2 NH2 17 H1 NH2 17 11.404 14.560 23.626
117 H1 ACE 0 H1 ACE 0 29.952 12.131 14.237
118 H2 ACE 0 H2 ACE 0 30.765 13.026 12.940
119 H3 ACE 0 H3 ACE 0 31.705 12.409 14.318
120 H ASP 1 HN ASP 1 29.614 13.123 16.229
121 HA ASP 1 HA ASP 1 29.583 14.574 17.893
122 HB2 ASP 1 HB2 ASP 1 31.962 15.208 16.815
123 HB3 ASP 1 HB1 ASP 1 31.145 16.742 16.536
124 H ALA 2 HN ALA 2 28.883 16.882 18.456
125 HA ALA 2 HA ALA 2 27.226 18.321 16.542
126 HB1 ALA 2 HB1 ALA 2 25.157 18.076 17.920
127 HB2 ALA 2 HB2 ALA 2 25.653 16.575 17.118
128 HB3 ALA 2 HB3 ALA 2 25.966 16.806 18.857
129 H GLU 3 HN GLU 3 28.977 18.042 19.496
130 HA GLU 3 HA GLU 3 27.787 20.022 21.084
131 HB2 GLU 3 HB2 GLU 3 29.342 17.991 21.558
132 HB3 GLU 3 HB1 GLU 3 30.656 19.130 21.359
133 HG2 GLU 3 HG2 GLU 3 28.309 19.493 23.284
134 HG3 GLU 3 HG1 GLU 3 29.788 18.662 23.717
135 H PHE 4 HN PHE 4 29.808 20.475 18.329
136 HA PHE 4 HA PHE 4 30.928 23.044 18.898
137 HB2 PHE 4 HB2 PHE 4 30.956 23.222 16.404
138 HB3 PHE 4 HB1 PHE 4 31.706 21.766 17.038
139 HD1 PHE 4 HD1 PHE 4 28.737 23.087 15.210
140 HD2 PHE 4 HD2 PHE 4 30.800 19.559 16.572
141 HE1 PHE 4 HE1 PHE 4 27.309 21.678 13.753
142 HE2 PHE 4 HE2 PHE 4 29.416 18.167 15.071
143 HZ PHE 4 HZ PHE 4 27.622 19.210 13.708
144 H GLY 5 HN GLY 5 27.678 21.995 17.946
145 HA2 GLY 5 HA2 GLY 5 26.686 24.816 17.877
146 HA3 GLY 5 HA1 GLY 5 25.924 23.400 17.104
147 H HIS 6 HN HIS 6 26.449 21.646 19.453
148 HA HIS 6 HA HIS 6 24.078 22.372 21.009
149 HB2 HIS 6 HB2 HIS 6 24.164 20.113 20.215
150 HB3 HIS 6 HB1 HIS 6 25.766 19.855 20.865
151 HD2 HIS 6 HD2 HIS 6 26.022 19.667 23.602
152 HE1 HIS 6 HE1 HIS 6 21.902 19.077 24.381
153 HE2 HIS 6 HE2 HIS 6 24.242 18.969 25.371
154 H ASP 7 HN ASP 7 24.349 23.759 22.499
155 HA ASP 7 HA ASP 7 26.512 23.519 24.530
156 HB2 ASP 7 HB2 ASP 7 25.871 25.820 25.109
157 HB3 ASP 7 HB1 ASP 7 26.297 25.711 23.400
158 H SER 8 HN SER 8 23.108 23.245 23.832
159 HA SER 8 HA SER 8 22.283 21.886 26.176
160 HB2 SER 8 HB2 SER 8 20.914 23.555 27.242
161 HB3 SER 8 HB1 SER 8 22.569 24.166 27.179
162 HG SER 8 HG SER 8 21.116 25.760 26.584
163 H GLY 9 HN GLY 9 19.516 23.282 25.744
164 HA2 GLY 9 HA2 GLY 9 18.564 23.951 23.625
165 HA3 GLY 9 HA1 GLY 9 18.999 22.403 22.926
166 H PHE 10 HN PHE 10 17.835 22.091 26.167
167 HA PHE 10 HA PHE 10 15.755 20.402 25.443
168 HB2 PHE 10 HB2 PHE 10 15.029 20.890 27.923
169 HB3 PHE 10 HB1 PHE 10 16.465 19.979 27.515
170 HD1 PHE 10 HD2 PHE 10 18.711 20.840 27.858
171 HD2 PHE 10 HD1 PHE 10 15.270 23.198 28.932
172 HE1 PHE 10 HE2 PHE 10 20.154 22.317 29.209
173 HE2 PHE 10 HE1 PHE 10 16.746 24.723 30.232
174 HZ PHE 10 HZ PHE 10 19.170 24.282 30.387
175 H GLU 11 HN GLU 11 15.130 23.607 27.005
176 HA GLU 11 HA GLU 11 12.541 23.770 25.512
177 HB2 GLU 11 HB2 GLU 11 12.328 23.416 27.977
178 HB3 GLU 11 HB1 GLU 11 13.267 24.894 28.239
179 HG2 GLU 11 HG2 GLU 11 11.490 26.146 26.906
180 HG3 GLU 11 HG1 GLU 11 10.535 24.661 26.915
181 H VAL 12 HN VAL 12 14.878 25.922 27.276
182 HA VAL 12 HA VAL 12 15.034 27.866 25.138
183 HB VAL 12 HB VAL 12 15.853 28.291 27.473
184 HG11 VAL 12 HG11 VAL 12 18.028 27.521 28.214
185 HG12 VAL 12 HG12 VAL 12 17.021 26.101 27.878
186 HG13 VAL 12 HG13 VAL 12 18.285 26.600 26.729
187 HG21 VAL 12 HG21 VAL 12 17.841 29.559 26.747
188 HG22 VAL 12 HG22 VAL 12 17.893 28.632 25.232
189 HG23 VAL 12 HG23 VAL 12 16.519 29.703 25.577
190 H ARG 13 HN ARG 13 16.060 27.618 23.232
191 HA ARG 13 HA ARG 13 16.961 24.963 22.470
192 HB2 ARG 13 HB2 ARG 13 16.865 25.824 20.250
193 HB3 ARG 13 HB1 ARG 13 15.453 26.366 21.129
194 HG2 ARG 13 HG2 ARG 13 16.544 28.595 21.506
195 HG3 ARG 13 HG1 ARG 13 17.921 28.049 20.523
196 HD2 ARG 13 HD2 ARG 13 16.356 27.591 18.645
197 HD3 ARG 13 HD1 ARG 13 15.030 28.271 19.625
198 HE ARG 13 HE ARG 13 17.336 30.012 19.445
199 HH11 ARG 13 HH11 ARG 13 14.357 29.106 17.696
200 HH12 ARG 13 HH12 ARG 13 14.266 30.647 16.878
201 HH21 ARG 13 HH21 ARG 13 17.199 31.920 18.384
202 HH22 ARG 13 HH22 ARG 13 15.898 32.257 17.272
203 H HIS 14 HN HIS 14 18.987 25.786 20.514
204 HA HIS 14 HA HIS 14 21.348 25.794 22.168
205 HB2 HIS 14 HB2 HIS 14 20.958 26.197 19.175
206 HB3 HIS 14 HB1 HIS 14 22.521 26.154 19.973
207 HD1 HIS 14 HD1 HIS 14 22.478 24.000 18.010
208 HD2 HIS 14 HD2 HIS 14 20.780 23.573 21.819
209 HE1 HIS 14 HE1 HIS 14 22.519 21.526 18.542
210 H GLN 15 HN GLN 15 22.254 27.430 23.110
211 HA GLN 15 HA GLN 15 21.395 30.194 22.534
212 HB2 GLN 15 HB2 GLN 15 22.927 28.990 24.873
213 HB3 GLN 15 HB1 GLN 15 22.404 30.667 24.717
214 HG2 GLN 15 HG2 GLN 15 20.052 30.008 24.742
215 HG3 GLN 15 HG1 GLN 15 20.482 28.306 24.713
216 HE21 GLN 15 HE21 GLN 15 21.406 27.282 26.534
217 HE22 GLN 15 HE22 GLN 15 21.203 27.962 28.140
218 H LYS 16 HN LYS 16 22.802 31.765 21.928
219 HA LYS 16 HA LYS 16 25.466 30.871 20.900
220 HB2 LYS 16 HB2 LYS 16 23.092 32.116 19.472
221 HB3 LYS 16 HB1 LYS 16 24.696 31.937 18.740
222 HG2 LYS 16 HG2 LYS 16 24.511 29.509 18.786
223 HG3 LYS 16 HG1 LYS 16 23.019 29.588 19.734
224 HD2 LYS 16 HD2 LYS 16 21.945 30.868 17.844
225 HD3 LYS 16 HD1 LYS 16 23.374 30.494 16.858
226 HE2 LYS 16 HE2 LYS 16 22.968 28.080 17.190
227 HE3 LYS 16 HE1 LYS 16 21.598 28.444 18.259
228 HZ1 LYS 16 HZ1 LYS 16 20.873 27.896 16.054
229 HZ2 LYS 16 HZ2 LYS 16 20.485 29.490 16.425
230 HZ3 LYS 16 HZ3 LYS 16 21.777 29.155 15.401
231 HN1 NH2 17 H2 NH2 17 26.704 34.057 21.728
232 HN2 NH2 17 H1 NH2 17 26.982 32.342 21.514
Start of MODEL 6
1 H1 ACE 0 H1 ACE 0 30.013 12.243 19.633
2 H2 ACE 0 H2 ACE 0 31.554 11.646 20.282
3 H3 ACE 0 H3 ACE 0 30.126 10.578 20.225
4 H ASP 1 HN ASP 1 28.927 13.555 21.004
5 HA ASP 1 HA ASP 1 28.472 12.795 23.742
6 HB2 ASP 1 HB2 ASP 1 30.675 13.893 23.946
7 HB3 ASP 1 HB1 ASP 1 30.003 15.368 23.237
8 H ALA 2 HN ALA 2 26.773 13.723 24.627
9 HA ALA 2 HA ALA 2 24.936 14.856 25.050
10 HB1 ALA 2 HB1 ALA 2 24.385 16.961 24.103
11 HB2 ALA 2 HB2 ALA 2 26.145 16.921 24.304
12 HB3 ALA 2 HB3 ALA 2 25.421 16.710 22.693
13 H GLU 3 HN GLU 3 25.353 13.266 21.998
14 HA GLU 3 HA GLU 3 22.872 13.883 20.830
15 HB2 GLU 3 HB2 GLU 3 24.324 11.291 20.296
16 HB3 GLU 3 HB1 GLU 3 23.216 12.178 19.270
17 HG2 GLU 3 HG2 GLU 3 25.168 12.746 18.265
18 HG3 GLU 3 HG1 GLU 3 24.981 14.111 19.358
19 H PHE 4 HN PHE 4 23.392 11.874 23.572
20 HA PHE 4 HA PHE 4 21.231 10.057 23.368
21 HB2 PHE 4 HB2 PHE 4 21.265 10.186 25.889
22 HB3 PHE 4 HB1 PHE 4 22.765 9.742 25.107
23 HD1 PHE 4 HD1 PHE 4 21.030 12.735 26.642
24 HD2 PHE 4 HD2 PHE 4 24.756 10.785 25.706
25 HE1 PHE 4 HE1 PHE 4 22.265 14.474 27.903
26 HE2 PHE 4 HE2 PHE 4 25.988 12.534 26.956
27 HZ PHE 4 HZ PHE 4 24.744 14.376 28.062
28 H GLY 5 HN GLY 5 21.248 13.535 23.883
29 HA2 GLY 5 HA2 GLY 5 18.270 13.508 24.002
30 HA3 GLY 5 HA1 GLY 5 19.259 14.616 24.983
31 H HIS 6 HN HIS 6 21.059 14.502 22.297
32 HA HIS 6 HA HIS 6 19.729 16.862 21.078
33 HB2 HIS 6 HB2 HIS 6 21.893 17.412 21.914
34 HB3 HIS 6 HB1 HIS 6 22.610 15.952 21.269
35 HD2 HIS 6 HD2 HIS 6 22.921 15.750 18.556
36 HE1 HIS 6 HE1 HIS 6 23.180 19.934 17.984
37 HE2 HIS 6 HE2 HIS 6 23.599 17.666 16.927
38 H ASP 7 HN ASP 7 18.840 16.668 19.207
39 HA ASP 7 HA ASP 7 19.847 14.717 17.192
40 HB2 ASP 7 HB2 ASP 7 17.760 14.960 16.083
41 HB3 ASP 7 HB1 ASP 7 17.439 14.551 17.753
42 H SER 8 HN SER 8 18.743 17.963 17.853
43 HA SER 8 HA SER 8 20.683 19.385 16.279
44 HB2 SER 8 HB2 SER 8 19.088 20.453 14.806
45 HB3 SER 8 HB1 SER 8 19.060 18.702 14.560
46 HG SER 8 HG SER 8 16.973 19.483 14.617
47 H GLY 9 HN GLY 9 18.138 21.412 16.567
48 HA2 GLY 9 HA2 GLY 9 16.895 21.968 18.537
49 HA3 GLY 9 HA1 GLY 9 18.341 21.773 19.535
50 H PHE 10 HN PHE 10 18.158 23.456 16.352
51 HA PHE 10 HA PHE 10 19.710 25.589 17.462
52 HB2 PHE 10 HB2 PHE 10 19.374 26.474 15.001
53 HB3 PHE 10 HB1 PHE 10 20.458 25.178 15.455
54 HD1 PHE 10 HD1 PHE 10 16.938 25.644 14.199
55 HD2 PHE 10 HD2 PHE 10 20.478 23.235 14.200
56 HE1 PHE 10 HE1 PHE 10 15.870 24.073 12.605
57 HE2 PHE 10 HE2 PHE 10 19.416 21.638 12.640
58 HZ PHE 10 HZ PHE 10 17.111 22.059 11.826
59 H GLU 11 HN GLU 11 16.315 25.661 16.105
60 HA GLU 11 HA GLU 11 15.914 27.999 17.877
61 HB2 GLU 11 HB2 GLU 11 14.956 29.372 16.392
62 HB3 GLU 11 HB1 GLU 11 16.247 28.702 15.433
63 HG2 GLU 11 HG2 GLU 11 13.316 27.841 15.274
64 HG3 GLU 11 HG1 GLU 11 14.063 29.056 14.265
65 H VAL 12 HN VAL 12 14.416 25.401 15.965
66 HA VAL 12 HA VAL 12 12.380 24.815 17.960
67 HB VAL 12 HB VAL 12 12.428 23.981 15.569
68 HG11 VAL 12 HG11 VAL 12 13.752 22.004 15.005
69 HG12 VAL 12 HG12 VAL 12 14.821 23.381 15.336
70 HG13 VAL 12 HG13 VAL 12 14.616 22.083 16.538
71 HG21 VAL 12 HG21 VAL 12 11.563 21.789 16.081
72 HG22 VAL 12 HG22 VAL 12 12.383 21.793 17.649
73 HG23 VAL 12 HG23 VAL 12 11.045 22.929 17.336
74 H ARG 13 HN ARG 13 12.755 23.462 19.822
75 HA ARG 13 HA ARG 13 15.593 23.134 20.601
76 HB2 ARG 13 HB2 ARG 13 14.722 22.623 22.817
77 HB3 ARG 13 HB1 ARG 13 14.189 24.163 22.198
78 HG2 ARG 13 HG2 ARG 13 12.403 23.179 23.374
79 HG3 ARG 13 HG1 ARG 13 11.957 23.158 21.668
80 HD2 ARG 13 HD2 ARG 13 12.405 20.775 21.519
81 HD3 ARG 13 HD1 ARG 13 13.148 20.772 23.141
82 HE ARG 13 HE ARG 13 10.459 21.803 23.144
83 HH11 ARG 13 HH11 ARG 13 12.193 18.697 23.111
84 HH12 ARG 13 HH12 ARG 13 10.980 17.901 24.079
85 HH21 ARG 13 HH21 ARG 13 8.956 20.774 24.417
86 HH22 ARG 13 HH22 ARG 13 9.149 19.086 24.833
87 H HIS 14 HN HIS 14 15.684 20.873 22.034
88 HA HIS 14 HA HIS 14 16.257 18.889 20.156
89 HB2 HIS 14 HB2 HIS 14 15.783 18.837 23.155
90 HB3 HIS 14 HB1 HIS 14 16.270 17.402 22.260
91 HD1 HIS 14 HD1 HIS 14 18.231 18.210 24.423
92 HD2 HIS 14 HD2 HIS 14 18.301 19.724 20.523
93 HE1 HIS 14 HE1 HIS 14 20.617 18.962 23.993
94 H GLN 15 HN GLN 15 15.103 17.426 19.107
95 HA GLN 15 HA GLN 15 12.219 17.209 19.668
96 HB2 GLN 15 HB2 GLN 15 13.743 16.468 17.148
97 HB3 GLN 15 HB1 GLN 15 12.001 16.669 17.335
98 HG2 GLN 15 HG2 GLN 15 12.348 19.090 17.839
99 HG3 GLN 15 HG1 GLN 15 14.082 18.884 17.537
100 HE21 GLN 15 HE21 GLN 15 14.787 18.180 15.373
101 HE22 GLN 15 HE22 GLN 15 13.821 18.677 13.994
102 H LYS 16 HN LYS 16 14.197 15.504 21.223
103 HA LYS 16 HA LYS 16 14.175 12.865 20.150
104 HB2 LYS 16 HB2 LYS 16 14.931 12.093 22.245
105 HB3 LYS 16 HB1 LYS 16 15.759 13.597 21.930
106 HG2 LYS 16 HG2 LYS 16 14.411 14.793 23.542
107 HG3 LYS 16 HG1 LYS 16 13.298 13.424 23.722
108 HD2 LYS 16 HD2 LYS 16 15.189 12.023 24.569
109 HD3 LYS 16 HD1 LYS 16 16.217 13.470 24.562
110 HE2 LYS 16 HE2 LYS 16 14.870 14.555 26.208
111 HE3 LYS 16 HE1 LYS 16 13.568 13.356 26.040
112 HZ1 LYS 16 HZ1 LYS 16 14.868 12.967 27.999
113 HZ2 LYS 16 HZ2 LYS 16 15.038 11.691 26.917
114 HZ3 LYS 16 HZ3 LYS 16 16.273 12.820 27.086
115 HN1 NH2 17 H2 NH2 17 10.475 13.240 21.769
116 HN2 NH2 17 H1 NH2 17 11.508 14.621 21.459
117 H1 ACE 0 H1 ACE 0 29.111 11.319 16.459
118 H2 ACE 0 H2 ACE 0 30.533 11.573 15.420
119 H3 ACE 0 H3 ACE 0 30.727 10.883 17.051
120 H ASP 1 HN ASP 1 28.436 13.501 16.539
121 HA ASP 1 HA ASP 1 29.820 15.220 18.364
122 HB2 ASP 1 HB2 ASP 1 30.894 15.388 15.850
123 HB3 ASP 1 HB1 ASP 1 29.618 16.561 15.689
124 H ALA 2 HN ALA 2 28.764 17.254 18.671
125 HA ALA 2 HA ALA 2 26.042 17.706 17.644
126 HB1 ALA 2 HB1 ALA 2 25.192 18.006 19.973
127 HB2 ALA 2 HB2 ALA 2 25.694 16.330 19.674
128 HB3 ALA 2 HB3 ALA 2 26.737 17.427 20.606
129 H GLU 3 HN GLU 3 28.910 18.676 19.465
130 HA GLU 3 HA GLU 3 28.005 21.203 20.349
131 HB2 GLU 3 HB2 GLU 3 30.704 19.842 20.336
132 HB3 GLU 3 HB1 GLU 3 30.390 21.382 21.147
133 HG2 GLU 3 HG2 GLU 3 28.756 20.396 22.622
134 HG3 GLU 3 HG1 GLU 3 28.786 18.861 21.754
135 H PHE 4 HN PHE 4 29.022 20.505 17.223
136 HA PHE 4 HA PHE 4 30.281 22.856 16.322
137 HB2 PHE 4 HB2 PHE 4 28.850 22.393 14.245
138 HB3 PHE 4 HB1 PHE 4 29.995 21.179 14.780
139 HD1 PHE 4 HD1 PHE 4 26.334 22.055 14.851
140 HD2 PHE 4 HD2 PHE 4 29.321 18.968 15.238
141 HE1 PHE 4 HE1 PHE 4 24.551 20.328 14.876
142 HE2 PHE 4 HE2 PHE 4 27.530 17.254 15.206
143 HZ PHE 4 HZ PHE 4 25.167 17.929 15.071
144 H GLY 5 HN GLY 5 26.986 22.378 17.489
145 HA2 GLY 5 HA2 GLY 5 26.876 25.194 18.039
146 HA3 GLY 5 HA1 GLY 5 25.654 24.720 16.875
147 H HIS 6 HN HIS 6 26.617 22.281 19.241
148 HA HIS 6 HA HIS 6 24.169 22.732 20.837
149 HB2 HIS 6 HB2 HIS 6 24.512 20.435 20.201
150 HB3 HIS 6 HB1 HIS 6 26.147 20.441 20.838
151 HD2 HIS 6 HD2 HIS 6 26.511 20.565 23.520
152 HE1 HIS 6 HE1 HIS 6 22.625 19.198 24.514
153 HE2 HIS 6 HE2 HIS 6 24.957 19.653 25.407
154 H ASP 7 HN ASP 7 24.170 23.629 22.661
155 HA ASP 7 HA ASP 7 26.529 23.735 24.442
156 HB2 ASP 7 HB2 ASP 7 25.874 25.990 25.132
157 HB3 ASP 7 HB1 ASP 7 26.256 25.978 23.423
158 H SER 8 HN SER 8 23.148 23.342 23.852
159 HA SER 8 HA SER 8 22.341 22.210 26.333
160 HB2 SER 8 HB2 SER 8 20.886 24.012 27.112
161 HB3 SER 8 HB1 SER 8 22.573 24.531 27.140
162 HG SER 8 HG SER 8 21.254 26.135 26.268
163 H GLY 9 HN GLY 9 19.651 23.832 25.369
164 HA2 GLY 9 HA2 GLY 9 18.503 23.923 23.334
165 HA3 GLY 9 HA1 GLY 9 19.343 22.493 22.733
166 H PHE 10 HN PHE 10 18.153 22.157 25.969
167 HA PHE 10 HA PHE 10 16.414 20.013 25.093
168 HB2 PHE 10 HB2 PHE 10 16.155 19.978 27.757
169 HB3 PHE 10 HB1 PHE 10 17.526 19.310 26.899
170 HD1 PHE 10 HD1 PHE 10 16.473 22.602 28.462
171 HD2 PHE 10 HD2 PHE 10 19.684 19.855 27.581
172 HE1 PHE 10 HE1 PHE 10 18.069 24.074 29.657
173 HE2 PHE 10 HE2 PHE 10 21.261 21.318 28.808
174 HZ PHE 10 HZ PHE 10 20.463 23.430 29.836
175 H GLU 11 HN GLU 11 15.861 23.326 26.152
176 HA GLU 11 HA GLU 11 12.953 23.012 25.919
177 HB2 GLU 11 HB2 GLU 11 13.437 22.315 28.232
178 HB3 GLU 11 HB1 GLU 11 14.289 23.834 28.538
179 HG2 GLU 11 HG2 GLU 11 12.224 25.100 28.184
180 HG3 GLU 11 HG1 GLU 11 11.351 23.630 27.733
181 H VAL 12 HN VAL 12 15.344 25.387 27.338
182 HA VAL 12 HA VAL 12 14.736 27.347 25.255
183 HB VAL 12 HB VAL 12 15.896 27.957 27.420
184 HG11 VAL 12 HG11 VAL 12 18.293 27.690 27.651
185 HG12 VAL 12 HG12 VAL 12 17.568 26.078 27.506
186 HG13 VAL 12 HG13 VAL 12 18.410 26.812 26.122
187 HG21 VAL 12 HG21 VAL 12 17.344 29.623 26.351
188 HG22 VAL 12 HG22 VAL 12 17.337 28.704 24.835
189 HG23 VAL 12 HG23 VAL 12 15.844 29.437 25.430
190 H ARG 13 HN ARG 13 15.574 27.313 23.211
191 HA ARG 13 HA ARG 13 16.922 24.962 22.188
192 HB2 ARG 13 HB2 ARG 13 16.897 26.213 20.057
193 HB3 ARG 13 HB1 ARG 13 15.334 26.074 20.830
194 HG2 ARG 13 HG2 ARG 13 15.461 28.254 19.954
195 HG3 ARG 13 HG1 ARG 13 15.575 28.434 21.684
196 HD2 ARG 13 HD2 ARG 13 17.873 29.000 21.608
197 HD3 ARG 13 HD1 ARG 13 18.065 28.345 19.973
198 HE ARG 13 HE ARG 13 16.102 30.450 20.095
199 HH11 ARG 13 HH11 ARG 13 19.618 29.927 19.701
200 HH12 ARG 13 HH12 ARG 13 19.849 31.508 18.999
201 HH21 ARG 13 HH21 ARG 13 16.478 32.446 19.284
202 HH22 ARG 13 HH22 ARG 13 18.078 32.943 18.786
203 H HIS 14 HN HIS 14 18.941 25.540 20.659
204 HA HIS 14 HA HIS 14 21.138 25.874 22.376
205 HB2 HIS 14 HB2 HIS 14 20.910 26.138 19.348
206 HB3 HIS 14 HB1 HIS 14 22.439 26.130 20.214
207 HD1 HIS 14 HD1 HIS 14 21.816 23.907 18.108
208 HD2 HIS 14 HD2 HIS 14 21.355 23.653 22.255
209 HE1 HIS 14 HE1 HIS 14 22.002 21.448 18.703
210 H GLN 15 HN GLN 15 22.146 27.594 23.178
211 HA GLN 15 HA GLN 15 21.572 30.272 22.051
212 HB2 GLN 15 HB2 GLN 15 22.855 29.625 24.729
213 HB3 GLN 15 HB1 GLN 15 22.223 31.171 24.156
214 HG2 GLN 15 HG2 GLN 15 19.912 29.945 23.989
215 HG3 GLN 15 HG1 GLN 15 20.667 28.676 24.944
216 HE21 GLN 15 HE21 GLN 15 20.534 28.885 27.147
217 HE22 GLN 15 HE22 GLN 15 20.169 30.380 27.984
218 H LYS 16 HN LYS 16 23.914 27.855 21.878
219 HA LYS 16 HA LYS 16 25.645 29.629 20.387
220 HB2 LYS 16 HB2 LYS 16 26.415 28.616 23.084
221 HB3 LYS 16 HB1 LYS 16 27.569 28.171 21.840
222 HG2 LYS 16 HG2 LYS 16 26.659 31.022 22.368
223 HG3 LYS 16 HG1 LYS 16 28.150 30.283 22.963
224 HD2 LYS 16 HD2 LYS 16 28.917 29.891 20.635
225 HD3 LYS 16 HD1 LYS 16 27.436 30.627 20.012
226 HE2 LYS 16 HE2 LYS 16 28.033 32.723 21.308
227 HE3 LYS 16 HE1 LYS 16 29.606 31.970 21.642
228 HZ1 LYS 16 HZ1 LYS 16 29.682 33.400 19.721
229 HZ2 LYS 16 HZ2 LYS 16 29.967 31.804 19.276
230 HZ3 LYS 16 HZ3 LYS 16 28.472 32.509 18.965
231 HN1 NH2 17 H2 NH2 17 25.878 25.488 20.300
232 HN2 NH2 17 H1 NH2 17 25.624 26.300 21.827
Start of MODEL 7
1 H1 ACE 0 H1 ACE 0 33.604 13.081 23.553
2 H2 ACE 0 H2 ACE 0 32.886 13.197 25.173
3 H3 ACE 0 H3 ACE 0 33.410 11.617 24.537
4 H ASP 1 HN ASP 1 31.995 13.590 22.166
5 HA ASP 1 HA ASP 1 30.173 13.483 20.901
6 HB2 ASP 1 HB2 ASP 1 29.468 10.883 22.297
7 HB3 ASP 1 HB1 ASP 1 28.686 11.533 20.868
8 H ALA 2 HN ALA 2 27.570 13.306 21.101
9 HA ALA 2 HA ALA 2 26.564 14.461 23.600
10 HB1 ALA 2 HB1 ALA 2 25.989 16.641 22.519
11 HB2 ALA 2 HB2 ALA 2 27.733 16.366 22.650
12 HB3 ALA 2 HB3 ALA 2 26.920 16.143 21.087
13 H GLU 3 HN GLU 3 25.977 12.976 20.516
14 HA GLU 3 HA GLU 3 23.338 13.949 20.143
15 HB2 GLU 3 HB2 GLU 3 24.488 11.481 18.817
16 HB3 GLU 3 HB1 GLU 3 23.183 12.518 18.269
17 HG2 GLU 3 HG2 GLU 3 24.795 13.413 16.953
18 HG3 GLU 3 HG1 GLU 3 25.146 14.378 18.381
19 H PHE 4 HN PHE 4 24.440 11.509 22.248
20 HA PHE 4 HA PHE 4 22.076 9.891 22.499
21 HB2 PHE 4 HB2 PHE 4 23.053 9.546 24.833
22 HB3 PHE 4 HB1 PHE 4 24.047 9.072 23.470
23 HD1 PHE 4 HD1 PHE 4 23.546 11.926 25.891
24 HD2 PHE 4 HD2 PHE 4 26.264 9.857 23.258
25 HE1 PHE 4 HE1 PHE 4 25.399 13.372 26.657
26 HE2 PHE 4 HE2 PHE 4 28.123 11.265 24.083
27 HZ PHE 4 HZ PHE 4 27.700 13.037 25.768
28 H GLY 5 HN GLY 5 22.821 13.193 23.305
29 HA2 GLY 5 HA2 GLY 5 20.134 13.572 24.491
30 HA3 GLY 5 HA1 GLY 5 21.570 14.295 25.246
31 H HIS 6 HN HIS 6 21.396 14.016 21.727
32 HA HIS 6 HA HIS 6 20.246 16.680 21.353
33 HB2 HIS 6 HB2 HIS 6 22.531 17.346 21.682
34 HB3 HIS 6 HB1 HIS 6 23.136 16.051 20.658
35 HD2 HIS 6 HD2 HIS 6 22.899 16.275 17.999
36 HE1 HIS 6 HE1 HIS 6 21.632 20.311 17.890
37 HE2 HIS 6 HE2 HIS 6 22.442 18.357 16.500
38 H ASP 7 HN ASP 7 18.743 16.304 19.927
39 HA ASP 7 HA ASP 7 19.157 14.393 17.677
40 HB2 ASP 7 HB2 ASP 7 16.732 14.309 17.587
41 HB3 ASP 7 HB1 ASP 7 17.275 13.929 19.213
42 H SER 8 HN SER 8 18.576 17.740 18.511
43 HA SER 8 HA SER 8 18.888 18.888 15.929
44 HB2 SER 8 HB2 SER 8 16.612 17.758 15.676
45 HB3 SER 8 HB1 SER 8 16.012 18.846 16.935
46 HG SER 8 HG SER 8 15.749 19.529 14.693
47 H GLY 9 HN GLY 9 17.201 21.263 16.552
48 HA2 GLY 9 HA2 GLY 9 16.905 22.584 18.650
49 HA3 GLY 9 HA1 GLY 9 18.589 22.252 19.032
50 H PHE 10 HN PHE 10 17.242 23.151 15.796
51 HA PHE 10 HA PHE 10 19.231 25.321 15.654
52 HB2 PHE 10 HB2 PHE 10 18.710 25.274 13.252
53 HB3 PHE 10 HB1 PHE 10 19.229 23.726 13.885
54 HD1 PHE 10 HD1 PHE 10 16.194 25.628 12.774
55 HD2 PHE 10 HD2 PHE 10 17.912 21.767 13.642
56 HE1 PHE 10 HE1 PHE 10 14.203 24.518 11.798
57 HE2 PHE 10 HE2 PHE 10 15.929 20.667 12.639
58 HZ PHE 10 HZ PHE 10 14.071 22.032 11.739
59 H GLU 11 HN GLU 11 15.791 25.015 16.055
60 HA GLU 11 HA GLU 11 15.320 27.774 16.531
61 HB2 GLU 11 HB2 GLU 11 15.356 27.956 14.038
62 HB3 GLU 11 HB1 GLU 11 14.152 26.669 13.931
63 HG2 GLU 11 HG2 GLU 11 12.573 28.145 15.280
64 HG3 GLU 11 HG1 GLU 11 13.788 29.426 15.190
65 H VAL 12 HN VAL 12 13.555 24.966 15.093
66 HA VAL 12 HA VAL 12 11.927 24.479 17.442
67 HB VAL 12 HB VAL 12 11.429 23.433 15.235
68 HG11 VAL 12 HG11 VAL 12 12.672 21.578 14.358
69 HG12 VAL 12 HG12 VAL 12 13.781 22.949 14.545
70 HG13 VAL 12 HG13 VAL 12 13.818 21.611 15.710
71 HG21 VAL 12 HG21 VAL 12 10.833 21.238 16.110
72 HG22 VAL 12 HG22 VAL 12 11.989 21.412 17.443
73 HG23 VAL 12 HG23 VAL 12 10.570 22.476 17.351
74 H ARG 13 HN ARG 13 12.527 23.452 19.257
75 HA ARG 13 HA ARG 13 15.347 23.297 19.931
76 HB2 ARG 13 HB2 ARG 13 12.673 23.117 21.300
77 HB3 ARG 13 HB1 ARG 13 14.063 22.455 22.147
78 HG2 ARG 13 HG2 ARG 13 15.295 24.516 21.981
79 HG3 ARG 13 HG1 ARG 13 14.062 25.247 20.942
80 HD2 ARG 13 HD2 ARG 13 13.450 24.287 23.749
81 HD3 ARG 13 HD1 ARG 13 14.073 25.910 23.436
82 HE ARG 13 HE ARG 13 11.973 25.762 21.715
83 HH11 ARG 13 HH11 ARG 13 12.190 25.154 25.225
84 HH12 ARG 13 HH12 ARG 13 10.536 25.643 25.505
85 HH21 ARG 13 HH21 ARG 13 9.856 26.422 22.151
86 HH22 ARG 13 HH22 ARG 13 9.233 26.369 23.781
87 H HIS 14 HN HIS 14 15.611 21.209 21.593
88 HA HIS 14 HA HIS 14 15.869 18.790 20.096
89 HB2 HIS 14 HB2 HIS 14 15.594 19.351 23.085
90 HB3 HIS 14 HB1 HIS 14 15.915 17.763 22.404
91 HD1 HIS 14 HD1 HIS 14 18.172 17.817 23.897
92 HD2 HIS 14 HD2 HIS 14 17.909 20.606 20.771
93 HE1 HIS 14 HE1 HIS 14 20.525 18.684 23.490
94 H GLN 15 HN GLN 15 14.471 17.129 19.815
95 HA GLN 15 HA GLN 15 11.746 17.275 21.005
96 HB2 GLN 15 HB2 GLN 15 12.472 16.345 18.196
97 HB3 GLN 15 HB1 GLN 15 10.864 16.340 18.938
98 HG2 GLN 15 HG2 GLN 15 11.227 18.904 19.275
99 HG3 GLN 15 HG1 GLN 15 12.530 18.727 18.093
100 HE21 GLN 15 HE21 GLN 15 11.887 17.704 15.931
101 HE22 GLN 15 HE22 GLN 15 10.287 18.069 15.324
102 H LYS 16 HN LYS 16 14.658 15.511 20.953
103 HA LYS 16 HA LYS 16 13.344 13.583 22.596
104 HB2 LYS 16 HB2 LYS 16 13.138 12.665 20.144
105 HB3 LYS 16 HB1 LYS 16 14.849 12.252 20.316
106 HG2 LYS 16 HG2 LYS 16 14.318 10.953 22.370
107 HG3 LYS 16 HG1 LYS 16 12.631 11.499 22.262
108 HD2 LYS 16 HD2 LYS 16 12.442 10.317 20.050
109 HD3 LYS 16 HD1 LYS 16 14.075 9.680 20.297
110 HE2 LYS 16 HE2 LYS 16 12.394 8.027 20.972
111 HE3 LYS 16 HE1 LYS 16 13.339 8.554 22.375
112 HZ1 LYS 16 HZ1 LYS 16 11.011 8.423 22.871
113 HZ2 LYS 16 HZ2 LYS 16 11.530 10.020 22.965
114 HZ3 LYS 16 HZ3 LYS 16 10.641 9.503 21.635
115 HN1 NH2 17 H2 NH2 17 17.484 13.683 22.256
116 HN2 NH2 17 H1 NH2 17 16.519 13.852 20.807
117 H1 ACE 0 H1 ACE 0 30.005 11.392 15.574
118 H2 ACE 0 H2 ACE 0 30.661 12.250 14.168
119 H3 ACE 0 H3 ACE 0 31.756 11.641 15.431
120 H ASP 1 HN ASP 1 29.654 12.487 17.459
121 HA ASP 1 HA ASP 1 29.399 14.049 18.993
122 HB2 ASP 1 HB2 ASP 1 31.820 14.420 18.816
123 HB3 ASP 1 HB1 ASP 1 31.551 15.676 17.609
124 H ALA 2 HN ALA 2 28.653 16.354 19.374
125 HA ALA 2 HA ALA 2 27.652 17.832 17.078
126 HB1 ALA 2 HB1 ALA 2 25.331 17.966 17.935
127 HB2 ALA 2 HB2 ALA 2 25.777 16.340 17.405
128 HB3 ALA 2 HB3 ALA 2 25.714 16.722 19.145
129 H GLU 3 HN GLU 3 28.937 17.749 20.269
130 HA GLU 3 HA GLU 3 27.713 20.045 21.372
131 HB2 GLU 3 HB2 GLU 3 28.958 18.173 22.546
132 HB3 GLU 3 HB1 GLU 3 30.454 19.021 22.152
133 HG2 GLU 3 HG2 GLU 3 29.768 20.956 23.445
134 HG3 GLU 3 HG1 GLU 3 28.118 20.377 23.578
135 H PHE 4 HN PHE 4 30.088 19.903 18.879
136 HA PHE 4 HA PHE 4 31.344 22.442 19.145
137 HB2 PHE 4 HB2 PHE 4 31.532 22.233 16.634
138 HB3 PHE 4 HB1 PHE 4 32.182 20.905 17.572
139 HD1 PHE 4 HD1 PHE 4 29.332 21.910 15.355
140 HD2 PHE 4 HD2 PHE 4 31.350 18.677 17.349
141 HE1 PHE 4 HE1 PHE 4 28.086 20.262 13.977
142 HE2 PHE 4 HE2 PHE 4 30.214 17.049 15.890
143 HZ PHE 4 HZ PHE 4 28.538 17.826 14.229
144 H GLY 5 HN GLY 5 28.085 21.539 18.161
145 HA2 GLY 5 HA2 GLY 5 27.382 24.397 17.653
146 HA3 GLY 5 HA1 GLY 5 26.715 23.024 16.740
147 H HIS 6 HN HIS 6 27.058 22.002 19.921
148 HA HIS 6 HA HIS 6 24.263 22.737 20.649
149 HB2 HIS 6 HB2 HIS 6 24.125 20.459 20.157
150 HB3 HIS 6 HB1 HIS 6 25.733 20.108 20.733
151 HD2 HIS 6 HD2 HIS 6 26.149 19.584 23.285
152 HE1 HIS 6 HE1 HIS 6 22.104 19.608 24.538
153 HE2 HIS 6 HE2 HIS 6 24.488 19.062 25.225
154 H ASP 7 HN ASP 7 24.040 23.823 22.419
155 HA ASP 7 HA ASP 7 26.124 23.730 24.554
156 HB2 ASP 7 HB2 ASP 7 25.496 26.035 25.067
157 HB3 ASP 7 HB1 ASP 7 26.169 25.883 23.447
158 H SER 8 HN SER 8 22.661 23.922 23.749
159 HA SER 8 HA SER 8 21.888 22.479 26.143
160 HB2 SER 8 HB2 SER 8 21.040 25.371 25.739
161 HB3 SER 8 HB1 SER 8 20.207 24.219 26.807
162 HG SER 8 HG SER 8 21.703 25.520 27.909
163 H GLY 9 HN GLY 9 19.177 24.186 25.120
164 HA2 GLY 9 HA2 GLY 9 17.973 24.094 23.081
165 HA3 GLY 9 HA1 GLY 9 18.720 22.544 22.671
166 H PHE 10 HN PHE 10 17.644 22.664 25.962
167 HA PHE 10 HA PHE 10 15.354 20.933 25.270
168 HB2 PHE 10 HB2 PHE 10 15.611 20.668 27.962
169 HB3 PHE 10 HB1 PHE 10 16.319 19.648 26.739
170 HD1 PHE 10 HD1 PHE 10 18.702 19.910 26.015
171 HD2 PHE 10 HD2 PHE 10 17.046 22.075 29.342
172 HE1 PHE 10 HE1 PHE 10 20.984 20.500 26.768
173 HE2 PHE 10 HE2 PHE 10 19.335 22.662 30.106
174 HZ PHE 10 HZ PHE 10 21.309 21.865 28.813
175 H GLU 11 HN GLU 11 15.498 23.022 28.257
176 HA GLU 11 HA GLU 11 12.846 24.029 27.464
177 HB2 GLU 11 HB2 GLU 11 12.549 24.886 29.563
178 HB3 GLU 11 HB1 GLU 11 13.310 23.328 29.808
179 HG2 GLU 11 HG2 GLU 11 14.689 26.049 30.045
180 HG3 GLU 11 HG1 GLU 11 14.073 25.086 31.376
181 H VAL 12 HN VAL 12 16.128 25.331 27.979
182 HA VAL 12 HA VAL 12 15.556 27.848 26.594
183 HB VAL 12 HB VAL 12 17.201 27.539 28.494
184 HG11 VAL 12 HG11 VAL 12 19.420 26.625 28.016
185 HG12 VAL 12 HG12 VAL 12 18.202 25.364 27.775
186 HG13 VAL 12 HG13 VAL 12 18.923 26.177 26.383
187 HG21 VAL 12 HG21 VAL 12 18.891 29.023 27.612
188 HG22 VAL 12 HG22 VAL 12 18.451 28.615 25.949
189 HG23 VAL 12 HG23 VAL 12 17.302 29.497 26.986
190 H ARG 13 HN ARG 13 16.777 28.327 24.514
191 HA ARG 13 HA ARG 13 16.823 26.034 22.652
192 HB2 ARG 13 HB2 ARG 13 17.350 29.007 22.246
193 HB3 ARG 13 HB1 ARG 13 17.392 27.778 20.975
194 HG2 ARG 13 HG2 ARG 13 15.018 27.170 21.572
195 HG3 ARG 13 HG1 ARG 13 14.959 28.615 22.593
196 HD2 ARG 13 HD2 ARG 13 15.459 30.018 20.623
197 HD3 ARG 13 HD1 ARG 13 15.648 28.566 19.620
198 HE ARG 13 HE ARG 13 13.068 28.665 20.923
199 HH11 ARG 13 HH11 ARG 13 14.855 29.862 18.077
200 HH12 ARG 13 HH12 ARG 13 13.405 30.067 17.129
201 HH21 ARG 13 HH21 ARG 13 11.217 28.923 19.630
202 HH22 ARG 13 HH22 ARG 13 11.359 29.526 17.998
203 H HIS 14 HN HIS 14 18.805 26.124 21.054
204 HA HIS 14 HA HIS 14 21.427 26.277 22.345
205 HB2 HIS 14 HB2 HIS 14 20.496 26.376 19.439
206 HB3 HIS 14 HB1 HIS 14 22.175 26.516 19.940
207 HD1 HIS 14 HD1 HIS 14 22.487 24.384 18.300
208 HD2 HIS 14 HD2 HIS 14 20.466 23.780 21.916
209 HE1 HIS 14 HE1 HIS 14 22.547 21.898 18.738
210 H GLN 15 HN GLN 15 22.535 28.218 22.685
211 HA GLN 15 HA GLN 15 22.061 30.617 21.205
212 HB2 GLN 15 HB2 GLN 15 21.054 31.987 23.007
213 HB3 GLN 15 HB1 GLN 15 19.956 30.784 22.363
214 HG2 GLN 15 HG2 GLN 15 20.293 29.353 24.321
215 HG3 GLN 15 HG1 GLN 15 21.537 30.428 24.947
216 HE21 GLN 15 HE21 GLN 15 18.080 30.360 23.936
217 HE22 GLN 15 HE22 GLN 15 17.541 31.543 25.112
218 H LYS 16 HN LYS 16 23.750 28.914 23.764
219 HA LYS 16 HA LYS 16 25.224 31.216 24.717
220 HB2 LYS 16 HB2 LYS 16 25.832 28.251 24.946
221 HB3 LYS 16 HB1 LYS 16 26.697 29.539 25.784
222 HG2 LYS 16 HG2 LYS 16 24.644 30.216 26.946
223 HG3 LYS 16 HG1 LYS 16 23.732 28.924 26.135
224 HD2 LYS 16 HD2 LYS 16 25.299 27.252 27.191
225 HD3 LYS 16 HD1 LYS 16 26.044 28.580 28.102
226 HE2 LYS 16 HE2 LYS 16 23.094 27.824 28.173
227 HE3 LYS 16 HE1 LYS 16 24.286 27.323 29.384
228 HZ1 LYS 16 HZ1 LYS 16 23.045 29.221 30.108
229 HZ2 LYS 16 HZ2 LYS 16 24.663 29.629 29.903
230 HZ3 LYS 16 HZ3 LYS 16 23.525 30.105 28.760
231 HN1 NH2 17 H2 NH2 17 28.190 31.323 22.792
232 HN2 NH2 17 H1 NH2 17 27.356 31.846 24.241
Start of MODEL 8
1 H1 ACE 0 H1 ACE 0 33.602 13.938 22.088
2 H2 ACE 0 H2 ACE 0 33.626 13.844 23.859
3 H3 ACE 0 H3 ACE 0 34.091 12.429 22.882
4 H ASP 1 HN ASP 1 31.741 13.481 21.074
5 HA ASP 1 HA ASP 1 29.717 12.789 20.500
6 HB2 ASP 1 HB2 ASP 1 29.661 10.940 22.910
7 HB3 ASP 1 HB1 ASP 1 28.576 10.921 21.531
8 H ALA 2 HN ALA 2 27.383 12.958 21.083
9 HA ALA 2 HA ALA 2 26.774 14.653 23.418
10 HB1 ALA 2 HB1 ALA 2 26.117 16.564 21.980
11 HB2 ALA 2 HB2 ALA 2 27.849 16.208 21.842
12 HB3 ALA 2 HB3 ALA 2 26.738 15.686 20.557
13 H GLU 3 HN GLU 3 25.655 12.890 20.549
14 HA GLU 3 HA GLU 3 22.942 13.788 20.805
15 HB2 GLU 3 HB2 GLU 3 23.837 11.555 18.981
16 HB3 GLU 3 HB1 GLU 3 22.467 12.638 18.832
17 HG2 GLU 3 HG2 GLU 3 23.774 13.735 17.368
18 HG3 GLU 3 HG1 GLU 3 24.467 14.495 18.793
19 H PHE 4 HN PHE 4 24.354 11.729 22.826
20 HA PHE 4 HA PHE 4 22.199 9.828 23.297
21 HB2 PHE 4 HB2 PHE 4 23.266 9.894 25.634
22 HB3 PHE 4 HB1 PHE 4 24.231 9.290 24.299
23 HD1 PHE 4 HD1 PHE 4 23.672 12.419 26.340
24 HD2 PHE 4 HD2 PHE 4 26.384 10.150 23.867
25 HE1 PHE 4 HE1 PHE 4 25.459 14.061 26.787
26 HE2 PHE 4 HE2 PHE 4 28.189 11.759 24.397
27 HZ PHE 4 HZ PHE 4 27.735 13.729 25.827
28 H GLY 5 HN GLY 5 22.806 13.241 23.857
29 HA2 GLY 5 HA2 GLY 5 20.203 13.590 25.271
30 HA3 GLY 5 HA1 GLY 5 21.702 14.414 25.753
31 H HIS 6 HN HIS 6 21.033 13.909 22.311
32 HA HIS 6 HA HIS 6 19.960 16.601 21.938
33 HB2 HIS 6 HB2 HIS 6 22.187 17.312 22.046
34 HB3 HIS 6 HB1 HIS 6 22.812 15.864 21.289
35 HD2 HIS 6 HD2 HIS 6 22.419 15.559 18.588
36 HE1 HIS 6 HE1 HIS 6 21.905 19.672 17.771
37 HE2 HIS 6 HE2 HIS 6 22.315 17.395 16.747
38 H ASP 7 HN ASP 7 18.858 16.882 20.202
39 HA ASP 7 HA ASP 7 19.843 15.996 17.716
40 HB2 ASP 7 HB2 ASP 7 18.327 14.038 18.175
41 HB3 ASP 7 HB1 ASP 7 16.971 15.169 18.261
42 H SER 8 HN SER 8 19.457 17.673 16.269
43 HA SER 8 HA SER 8 19.046 19.817 15.638
44 HB2 SER 8 HB2 SER 8 16.262 19.143 16.663
45 HB3 SER 8 HB1 SER 8 16.670 20.480 15.568
46 HG SER 8 HG SER 8 15.953 18.628 14.466
47 H GLY 9 HN GLY 9 16.834 21.477 17.185
48 HA2 GLY 9 HA2 GLY 9 16.611 22.291 19.398
49 HA3 GLY 9 HA1 GLY 9 18.328 22.010 19.711
50 H PHE 10 HN PHE 10 17.945 23.497 16.644
51 HA PHE 10 HA PHE 10 19.328 25.806 17.650
52 HB2 PHE 10 HB2 PHE 10 19.308 26.381 15.130
53 HB3 PHE 10 HB1 PHE 10 20.216 25.004 15.717
54 HD1 PHE 10 HD1 PHE 10 16.892 25.886 14.177
55 HD2 PHE 10 HD2 PHE 10 19.884 22.848 14.837
56 HE1 PHE 10 HE1 PHE 10 15.677 24.348 12.663
57 HE2 PHE 10 HE2 PHE 10 18.665 21.319 13.309
58 HZ PHE 10 HZ PHE 10 16.570 22.070 12.219
59 H GLU 11 HN GLU 11 15.946 25.346 16.881
60 HA GLU 11 HA GLU 11 15.282 27.985 17.821
61 HB2 GLU 11 HB2 GLU 11 15.859 28.624 15.509
62 HB3 GLU 11 HB1 GLU 11 14.773 27.380 14.870
63 HG2 GLU 11 HG2 GLU 11 12.831 28.537 15.867
64 HG3 GLU 11 HG1 GLU 11 13.901 29.711 16.642
65 H VAL 12 HN VAL 12 14.093 25.320 15.710
66 HA VAL 12 HA VAL 12 11.915 24.570 17.481
67 HB VAL 12 HB VAL 12 12.110 23.740 15.139
68 HG11 VAL 12 HG11 VAL 12 13.649 21.994 14.497
69 HG12 VAL 12 HG12 VAL 12 14.581 23.399 15.039
70 HG13 VAL 12 HG13 VAL 12 14.406 21.980 16.095
71 HG21 VAL 12 HG21 VAL 12 11.444 21.442 15.607
72 HG22 VAL 12 HG22 VAL 12 12.155 21.532 17.230
73 HG23 VAL 12 HG23 VAL 12 10.756 22.545 16.813
74 H ARG 13 HN ARG 13 12.164 23.470 19.436
75 HA ARG 13 HA ARG 13 14.864 23.283 20.557
76 HB2 ARG 13 HB2 ARG 13 12.058 22.962 21.610
77 HB3 ARG 13 HB1 ARG 13 13.398 22.268 22.512
78 HG2 ARG 13 HG2 ARG 13 12.971 24.422 23.382
79 HG3 ARG 13 HG1 ARG 13 14.552 24.437 22.606
80 HD2 ARG 13 HD2 ARG 13 13.679 25.716 20.730
81 HD3 ARG 13 HD1 ARG 13 12.016 25.530 21.330
82 HE ARG 13 HE ARG 13 13.243 26.636 23.462
83 HH11 ARG 13 HH11 ARG 13 13.121 27.774 20.083
84 HH12 ARG 13 HH12 ARG 13 13.139 29.454 20.574
85 HH21 ARG 13 HH21 ARG 13 13.277 28.763 24.017
86 HH22 ARG 13 HH22 ARG 13 13.240 30.018 22.801
87 H HIS 14 HN HIS 14 15.013 21.068 22.022
88 HA HIS 14 HA HIS 14 16.068 19.297 20.193
89 HB2 HIS 14 HB2 HIS 14 15.490 19.188 23.135
90 HB3 HIS 14 HB1 HIS 14 15.857 17.672 22.334
91 HD1 HIS 14 HD1 HIS 14 17.970 18.076 24.234
92 HD2 HIS 14 HD2 HIS 14 18.012 20.015 20.512
93 HE1 HIS 14 HE1 HIS 14 20.381 18.679 23.749
94 H GLN 15 HN GLN 15 15.563 17.622 19.132
95 HA GLN 15 HA GLN 15 12.757 16.666 19.036
96 HB2 GLN 15 HB2 GLN 15 15.040 16.773 17.020
97 HB3 GLN 15 HB1 GLN 15 13.530 15.895 16.735
98 HG2 GLN 15 HG2 GLN 15 12.299 18.091 17.188
99 HG3 GLN 15 HG1 GLN 15 13.871 18.892 17.175
100 HE21 GLN 15 HE21 GLN 15 11.892 16.611 15.165
101 HE22 GLN 15 HE22 GLN 15 12.368 17.309 13.631
102 H LYS 16 HN LYS 16 12.748 14.309 18.098
103 HA LYS 16 HA LYS 16 14.558 12.592 19.723
104 HB2 LYS 16 HB2 LYS 16 11.512 12.484 19.664
105 HB3 LYS 16 HB1 LYS 16 12.571 11.378 20.541
106 HG2 LYS 16 HG2 LYS 16 12.292 14.370 21.094
107 HG3 LYS 16 HG1 LYS 16 11.472 13.095 21.977
108 HD2 LYS 16 HD2 LYS 16 13.500 12.254 22.919
109 HD3 LYS 16 HD1 LYS 16 14.512 13.229 21.840
110 HE2 LYS 16 HE2 LYS 16 13.718 15.296 22.840
111 HE3 LYS 16 HE1 LYS 16 12.592 14.403 23.884
112 HZ1 LYS 16 HZ1 LYS 16 14.579 15.007 25.046
113 HZ2 LYS 16 HZ2 LYS 16 14.470 13.334 24.911
114 HZ3 LYS 16 HZ3 LYS 16 15.532 14.190 23.927
115 HN1 NH2 17 H2 NH2 17 14.842 11.045 16.546
116 HN2 NH2 17 H1 NH2 17 15.600 12.137 17.685
117 H1 ACE 0 H1 ACE 0 28.860 11.852 14.966
118 H2 ACE 0 H2 ACE 0 29.884 10.803 15.965
119 H3 ACE 0 H3 ACE 0 28.125 10.871 16.256
120 H ASP 1 HN ASP 1 28.074 13.843 15.853
121 HA ASP 1 HA ASP 1 28.562 14.569 18.577
122 HB2 ASP 1 HB2 ASP 1 30.891 14.745 17.305
123 HB3 ASP 1 HB1 ASP 1 30.188 16.232 16.667
124 H ALA 2 HN ALA 2 28.284 17.010 18.829
125 HA ALA 2 HA ALA 2 26.466 18.341 16.946
126 HB1 ALA 2 HB1 ALA 2 24.718 18.605 18.630
127 HB2 ALA 2 HB2 ALA 2 24.990 16.877 18.292
128 HB3 ALA 2 HB3 ALA 2 25.625 17.616 19.782
129 H GLU 3 HN GLU 3 28.715 18.301 19.567
130 HA GLU 3 HA GLU 3 28.044 20.587 21.009
131 HB2 GLU 3 HB2 GLU 3 29.284 18.552 21.693
132 HB3 GLU 3 HB1 GLU 3 30.701 19.131 20.813
133 HG2 GLU 3 HG2 GLU 3 31.026 20.935 22.298
134 HG3 GLU 3 HG1 GLU 3 29.381 20.839 22.949
135 H PHE 4 HN PHE 4 29.658 20.477 17.966
136 HA PHE 4 HA PHE 4 31.115 22.902 17.930
137 HB2 PHE 4 HB2 PHE 4 30.529 22.835 15.488
138 HB3 PHE 4 HB1 PHE 4 31.256 21.374 16.119
139 HD1 PHE 4 HD1 PHE 4 28.046 22.869 14.925
140 HD2 PHE 4 HD2 PHE 4 30.044 19.252 16.153
141 HE1 PHE 4 HE1 PHE 4 26.194 21.509 13.989
142 HE2 PHE 4 HE2 PHE 4 28.252 17.907 15.125
143 HZ PHE 4 HZ PHE 4 26.304 19.032 14.064
144 H GLY 5 HN GLY 5 27.635 22.344 18.092
145 HA2 GLY 5 HA2 GLY 5 27.167 25.262 18.236
146 HA3 GLY 5 HA1 GLY 5 26.204 24.283 17.114
147 H HIS 6 HN HIS 6 26.851 22.312 19.752
148 HA HIS 6 HA HIS 6 24.200 22.869 20.973
149 HB2 HIS 6 HB2 HIS 6 24.334 20.634 20.173
150 HB3 HIS 6 HB1 HIS 6 25.953 20.410 20.812
151 HD2 HIS 6 HD2 HIS 6 26.276 20.143 23.498
152 HE1 HIS 6 HE1 HIS 6 22.270 19.025 24.281
153 HE2 HIS 6 HE2 HIS 6 24.610 19.146 25.239
154 H ASP 7 HN ASP 7 24.050 23.671 22.883
155 HA ASP 7 HA ASP 7 26.191 23.319 24.921
156 HB2 ASP 7 HB2 ASP 7 25.562 25.406 25.895
157 HB3 ASP 7 HB1 ASP 7 25.864 25.709 24.197
158 H SER 8 HN SER 8 22.769 23.394 24.066
159 HA SER 8 HA SER 8 21.947 21.284 25.806
160 HB2 SER 8 HB2 SER 8 20.368 22.590 27.169
161 HB3 SER 8 HB1 SER 8 22.053 22.984 27.527
162 HG SER 8 HG SER 8 20.878 24.877 27.369
163 H GLY 9 HN GLY 9 19.256 23.248 25.438
164 HA2 GLY 9 HA2 GLY 9 18.386 23.953 23.234
165 HA3 GLY 9 HA1 GLY 9 18.764 22.346 22.618
166 H PHE 10 HN PHE 10 17.532 22.281 25.860
167 HA PHE 10 HA PHE 10 15.300 20.752 24.831
168 HB2 PHE 10 HB2 PHE 10 15.121 20.243 27.395
169 HB3 PHE 10 HB1 PHE 10 16.347 19.536 26.363
170 HD1 PHE 10 HD1 PHE 10 16.130 22.830 28.208
171 HD2 PHE 10 HD2 PHE 10 18.353 19.211 27.502
172 HE1 PHE 10 HE1 PHE 10 17.922 23.653 29.684
173 HE2 PHE 10 HE2 PHE 10 20.151 20.033 28.997
174 HZ PHE 10 HZ PHE 10 19.948 22.261 30.084
175 H GLU 11 HN GLU 11 15.453 23.964 26.286
176 HA GLU 11 HA GLU 11 12.725 24.283 25.506
177 HB2 GLU 11 HB2 GLU 11 11.573 24.803 27.391
178 HB3 GLU 11 HB1 GLU 11 12.415 23.337 27.844
179 HG2 GLU 11 HG2 GLU 11 13.176 26.179 28.662
180 HG3 GLU 11 HG1 GLU 11 12.306 25.016 29.649
181 H VAL 12 HN VAL 12 15.527 25.669 27.209
182 HA VAL 12 HA VAL 12 15.443 28.095 25.559
183 HB VAL 12 HB VAL 12 16.652 27.958 27.762
184 HG11 VAL 12 HG11 VAL 12 18.782 26.834 27.990
185 HG12 VAL 12 HG12 VAL 12 17.575 25.618 27.546
186 HG13 VAL 12 HG13 VAL 12 18.715 26.227 26.328
187 HG21 VAL 12 HG21 VAL 12 18.655 29.143 27.012
188 HG22 VAL 12 HG22 VAL 12 18.412 28.559 25.357
189 HG23 VAL 12 HG23 VAL 12 17.226 29.655 26.091
190 H ARG 13 HN ARG 13 16.347 28.144 23.454
191 HA ARG 13 HA ARG 13 17.030 25.561 22.216
192 HB2 ARG 13 HB2 ARG 13 17.098 26.851 20.109
193 HB3 ARG 13 HB1 ARG 13 15.580 26.874 20.953
194 HG2 ARG 13 HG2 ARG 13 15.953 29.017 20.010
195 HG3 ARG 13 HG1 ARG 13 16.079 29.200 21.763
196 HD2 ARG 13 HD2 ARG 13 18.506 29.260 21.631
197 HD3 ARG 13 HD1 ARG 13 18.468 28.805 19.917
198 HE ARG 13 HE ARG 13 17.947 31.434 21.109
199 HH11 ARG 13 HH11 ARG 13 17.738 29.477 18.128
200 HH12 ARG 13 HH12 ARG 13 17.676 30.884 17.100
201 HH21 ARG 13 HH21 ARG 13 17.857 33.210 19.700
202 HH22 ARG 13 HH22 ARG 13 17.759 32.958 17.976
203 H HIS 14 HN HIS 14 18.996 25.883 20.511
204 HA HIS 14 HA HIS 14 21.393 25.840 22.016
205 HB2 HIS 14 HB2 HIS 14 20.847 26.128 19.040
206 HB3 HIS 14 HB1 HIS 14 22.462 26.061 19.701
207 HD1 HIS 14 HD1 HIS 14 22.480 23.896 17.951
208 HD2 HIS 14 HD2 HIS 14 20.608 23.571 21.687
209 HE1 HIS 14 HE1 HIS 14 22.494 21.439 18.542
210 H GLN 15 HN GLN 15 22.825 27.378 22.578
211 HA GLN 15 HA GLN 15 22.983 29.919 21.098
212 HB2 GLN 15 HB2 GLN 15 22.613 29.761 24.124
213 HB3 GLN 15 HB1 GLN 15 23.072 31.210 23.217
214 HG2 GLN 15 HG2 GLN 15 20.922 31.104 21.957
215 HG3 GLN 15 HG1 GLN 15 20.441 29.699 22.917
216 HE21 GLN 15 HE21 GLN 15 20.373 29.990 25.350
217 HE22 GLN 15 HE22 GLN 15 19.825 31.543 25.941
218 H LYS 16 HN LYS 16 25.042 30.717 21.028
219 HA LYS 16 HA LYS 16 27.166 28.840 21.526
220 HB2 LYS 16 HB2 LYS 16 27.031 30.273 19.543
221 HB3 LYS 16 HB1 LYS 16 27.144 31.718 20.551
222 HG2 LYS 16 HG2 LYS 16 29.433 31.103 21.229
223 HG3 LYS 16 HG1 LYS 16 29.300 29.565 20.360
224 HD2 LYS 16 HD2 LYS 16 30.607 31.179 19.068
225 HD3 LYS 16 HD1 LYS 16 29.109 30.769 18.215
226 HE2 LYS 16 HE2 LYS 16 28.073 32.865 18.976
227 HE3 LYS 16 HE1 LYS 16 29.520 33.270 19.910
228 HZ1 LYS 16 HZ1 LYS 16 29.470 34.395 17.806
229 HZ2 LYS 16 HZ2 LYS 16 30.760 33.317 17.856
230 HZ3 LYS 16 HZ3 LYS 16 29.377 32.933 16.979
231 HN1 NH2 17 H2 NH2 17 28.503 29.828 24.617
232 HN2 NH2 17 H1 NH2 17 28.275 28.593 23.397
Start of MODEL 9
1 H1 ACE 0 H1 ACE 0 33.078 16.314 21.063
2 H2 ACE 0 H2 ACE 0 34.188 15.072 21.682
3 H3 ACE 0 H3 ACE 0 33.833 15.187 19.937
4 H ASP 1 HN ASP 1 31.082 15.776 21.863
5 HA ASP 1 HA ASP 1 29.614 13.623 20.789
6 HB2 ASP 1 HB2 ASP 1 29.095 12.292 22.739
7 HB3 ASP 1 HB1 ASP 1 30.809 12.193 22.409
8 H ALA 2 HN ALA 2 27.393 13.783 21.146
9 HA ALA 2 HA ALA 2 26.212 15.527 23.134
10 HB1 ALA 2 HB1 ALA 2 25.298 17.137 21.372
11 HB2 ALA 2 HB2 ALA 2 27.021 17.313 21.767
12 HB3 ALA 2 HB3 ALA 2 26.544 16.485 20.282
13 H GLU 3 HN GLU 3 25.804 13.588 20.161
14 HA GLU 3 HA GLU 3 23.070 14.086 19.869
15 HB2 GLU 3 HB2 GLU 3 24.622 11.766 18.686
16 HB3 GLU 3 HB1 GLU 3 23.060 12.375 18.160
17 HG2 GLU 3 HG2 GLU 3 24.316 13.473 16.641
18 HG3 GLU 3 HG1 GLU 3 24.378 14.684 17.918
19 H PHE 4 HN PHE 4 24.348 12.030 22.220
20 HA PHE 4 HA PHE 4 22.390 10.010 22.473
21 HB2 PHE 4 HB2 PHE 4 23.063 10.099 24.882
22 HB3 PHE 4 HB1 PHE 4 24.408 9.979 23.758
23 HD1 PHE 4 HD1 PHE 4 22.539 12.339 25.950
24 HD2 PHE 4 HD2 PHE 4 26.134 11.678 23.674
25 HE1 PHE 4 HE1 PHE 4 23.515 14.421 26.890
26 HE2 PHE 4 HE2 PHE 4 27.102 13.754 24.619
27 HZ PHE 4 HZ PHE 4 25.799 15.130 26.216
28 H GLY 5 HN GLY 5 22.124 13.486 22.973
29 HA2 GLY 5 HA2 GLY 5 19.204 13.077 23.324
30 HA3 GLY 5 HA1 GLY 5 20.039 14.288 24.304
31 H HIS 6 HN HIS 6 21.896 14.667 21.707
32 HA HIS 6 HA HIS 6 20.205 16.818 20.660
33 HB2 HIS 6 HB2 HIS 6 22.586 17.224 21.211
34 HB3 HIS 6 HB1 HIS 6 23.068 16.177 19.881
35 HD2 HIS 6 HD2 HIS 6 22.271 17.025 17.313
36 HE1 HIS 6 HE1 HIS 6 21.539 21.040 18.476
37 HE2 HIS 6 HE2 HIS 6 21.836 19.463 16.490
38 H ASP 7 HN ASP 7 18.587 15.711 19.667
39 HA ASP 7 HA ASP 7 19.046 14.307 17.132
40 HB2 ASP 7 HB2 ASP 7 16.598 14.473 16.948
41 HB3 ASP 7 HB1 ASP 7 17.097 13.744 18.461
42 H SER 8 HN SER 8 18.460 17.538 18.368
43 HA SER 8 HA SER 8 19.388 19.069 16.201
44 HB2 SER 8 HB2 SER 8 16.399 18.562 16.229
45 HB3 SER 8 HB1 SER 8 17.008 20.154 15.764
46 HG SER 8 HG SER 8 16.789 18.778 13.981
47 H GLY 9 HN GLY 9 18.118 21.475 16.652
48 HA2 GLY 9 HA2 GLY 9 16.843 21.994 18.902
49 HA3 GLY 9 HA1 GLY 9 18.455 22.013 19.542
50 H PHE 10 HN PHE 10 18.107 23.274 16.246
51 HA PHE 10 HA PHE 10 19.150 25.790 17.168
52 HB2 PHE 10 HB2 PHE 10 19.056 26.273 14.627
53 HB3 PHE 10 HB1 PHE 10 20.122 25.020 15.229
54 HD1 PHE 10 HD1 PHE 10 16.750 25.526 13.624
55 HD2 PHE 10 HD2 PHE 10 19.972 22.790 14.459
56 HE1 PHE 10 HE1 PHE 10 15.655 23.787 12.238
57 HE2 PHE 10 HE2 PHE 10 18.874 21.065 13.108
58 HZ PHE 10 HZ PHE 10 16.702 21.546 11.981
59 H GLU 11 HN GLU 11 15.878 24.830 16.301
60 HA GLU 11 HA GLU 11 14.808 27.426 17.030
61 HB2 GLU 11 HB2 GLU 11 15.379 27.968 14.726
62 HB3 GLU 11 HB1 GLU 11 14.622 26.478 14.135
63 HG2 GLU 11 HG2 GLU 11 12.412 27.267 14.817
64 HG3 GLU 11 HG1 GLU 11 13.125 28.670 15.627
65 H VAL 12 HN VAL 12 13.942 24.534 15.049
66 HA VAL 12 HA VAL 12 12.000 23.483 16.926
67 HB VAL 12 HB VAL 12 12.299 22.623 14.611
68 HG11 VAL 12 HG11 VAL 12 14.136 21.221 13.940
69 HG12 VAL 12 HG12 VAL 12 14.796 22.774 14.476
70 HG13 VAL 12 HG13 VAL 12 14.906 21.349 15.529
71 HG21 VAL 12 HG21 VAL 12 12.192 20.229 15.145
72 HG22 VAL 12 HG22 VAL 12 12.826 20.555 16.771
73 HG23 VAL 12 HG23 VAL 12 11.249 21.211 16.272
74 H ARG 13 HN ARG 13 12.465 22.651 18.935
75 HA ARG 13 HA ARG 13 15.116 22.976 20.090
76 HB2 ARG 13 HB2 ARG 13 12.388 22.067 21.074
77 HB3 ARG 13 HB1 ARG 13 13.807 21.848 22.073
78 HG2 ARG 13 HG2 ARG 13 12.700 23.808 22.737
79 HG3 ARG 13 HG1 ARG 13 14.296 24.210 22.105
80 HD2 ARG 13 HD2 ARG 13 13.384 25.188 20.130
81 HD3 ARG 13 HD1 ARG 13 11.776 24.482 20.426
82 HE ARG 13 HE ARG 13 12.095 25.919 22.656
83 HH11 ARG 13 HH11 ARG 13 12.551 27.000 19.285
84 HH12 ARG 13 HH12 ARG 13 12.159 28.657 19.684
85 HH21 ARG 13 HH21 ARG 13 11.635 28.026 23.103
86 HH22 ARG 13 HH22 ARG 13 11.667 29.243 21.844
87 H HIS 14 HN HIS 14 15.850 21.143 21.587
88 HA HIS 14 HA HIS 14 16.245 18.493 20.603
89 HB2 HIS 14 HB2 HIS 14 15.975 19.825 23.330
90 HB3 HIS 14 HB1 HIS 14 15.965 18.076 23.196
91 HD1 HIS 14 HD1 HIS 14 18.159 17.132 23.849
92 HD2 HIS 14 HD2 HIS 14 18.444 20.694 21.636
93 HE1 HIS 14 HE1 HIS 14 20.643 17.594 23.529
94 H GLN 15 HN GLN 15 14.876 16.795 20.483
95 HA GLN 15 HA GLN 15 12.262 16.810 21.871
96 HB2 GLN 15 HB2 GLN 15 12.749 16.508 18.891
97 HB3 GLN 15 HB1 GLN 15 11.293 15.879 19.679
98 HG2 GLN 15 HG2 GLN 15 10.821 18.185 20.547
99 HG3 GLN 15 HG1 GLN 15 12.182 18.782 19.579
100 HE21 GLN 15 HE21 GLN 15 12.125 18.163 17.181
101 HE22 GLN 15 HE22 GLN 15 10.561 18.167 16.402
102 H LYS 16 HN LYS 16 15.146 15.241 21.361
103 HA LYS 16 HA LYS 16 14.160 12.492 21.503
104 HB2 LYS 16 HB2 LYS 16 16.228 13.165 20.349
105 HB3 LYS 16 HB1 LYS 16 16.932 13.692 21.876
106 HG2 LYS 16 HG2 LYS 16 16.966 11.398 22.705
107 HG3 LYS 16 HG1 LYS 16 16.011 10.845 21.311
108 HD2 LYS 16 HD2 LYS 16 17.843 11.526 19.778
109 HD3 LYS 16 HD1 LYS 16 18.826 12.033 21.167
110 HE2 LYS 16 HE2 LYS 16 19.018 9.822 21.984
111 HE3 LYS 16 HE1 LYS 16 17.702 9.225 20.952
112 HZ1 LYS 16 HZ1 LYS 16 19.834 8.572 20.119
113 HZ2 LYS 16 HZ2 LYS 16 19.082 9.622 19.042
114 HZ3 LYS 16 HZ3 LYS 16 20.333 10.174 20.021
115 HN1 NH2 17 H2 NH2 17 13.326 12.991 24.962
116 HN2 NH2 17 H1 NH2 17 12.691 12.894 23.333
117 H1 ACE 0 H1 ACE 0 29.898 13.503 12.470
118 H2 ACE 0 H2 ACE 0 31.511 13.017 13.020
119 H3 ACE 0 H3 ACE 0 30.183 11.833 13.011
120 H ASP 1 HN ASP 1 28.887 14.772 13.979
121 HA ASP 1 HA ASP 1 28.710 14.106 16.753
122 HB2 ASP 1 HB2 ASP 1 31.173 15.097 16.189
123 HB3 ASP 1 HB1 ASP 1 30.324 16.602 16.510
124 H ALA 2 HN ALA 2 28.312 16.489 17.958
125 HA ALA 2 HA ALA 2 26.817 18.390 16.365
126 HB1 ALA 2 HB1 ALA 2 24.767 18.274 17.712
127 HB2 ALA 2 HB2 ALA 2 25.033 16.798 16.771
128 HB3 ALA 2 HB3 ALA 2 25.360 16.809 18.510
129 H GLU 3 HN GLU 3 28.827 17.650 19.045
130 HA GLU 3 HA GLU 3 28.045 19.554 20.944
131 HB2 GLU 3 HB2 GLU 3 29.741 17.583 21.064
132 HB3 GLU 3 HB1 GLU 3 30.933 18.786 20.537
133 HG2 GLU 3 HG2 GLU 3 30.155 20.227 22.502
134 HG3 GLU 3 HG1 GLU 3 29.110 18.885 22.978
135 H PHE 4 HN PHE 4 29.720 20.092 17.907
136 HA PHE 4 HA PHE 4 30.979 22.560 18.421
137 HB2 PHE 4 HB2 PHE 4 30.671 22.909 15.942
138 HB3 PHE 4 HB1 PHE 4 31.437 21.406 16.375
139 HD1 PHE 4 HD1 PHE 4 28.264 22.948 15.183
140 HD2 PHE 4 HD2 PHE 4 30.390 19.252 15.821
141 HE1 PHE 4 HE1 PHE 4 26.522 21.712 13.943
142 HE2 PHE 4 HE2 PHE 4 28.714 18.055 14.487
143 HZ PHE 4 HZ PHE 4 26.748 19.263 13.558
144 H GLY 5 HN GLY 5 27.589 21.783 18.026
145 HA2 GLY 5 HA2 GLY 5 26.817 24.655 18.311
146 HA3 GLY 5 HA1 GLY 5 25.988 23.493 17.249
147 H HIS 6 HN HIS 6 27.178 22.153 20.208
148 HA HIS 6 HA HIS 6 24.571 22.463 21.566
149 HB2 HIS 6 HB2 HIS 6 24.331 20.345 20.482
150 HB3 HIS 6 HB1 HIS 6 25.965 19.862 20.890
151 HD2 HIS 6 HD2 HIS 6 26.495 18.936 23.345
152 HE1 HIS 6 HE1 HIS 6 22.478 18.696 24.690
153 HE2 HIS 6 HE2 HIS 6 24.889 18.049 25.202
154 H ASP 7 HN ASP 7 24.930 23.329 23.418
155 HA ASP 7 HA ASP 7 25.761 21.134 25.014
156 HB2 ASP 7 HB2 ASP 7 27.661 22.589 25.594
157 HB3 ASP 7 HB1 ASP 7 26.562 23.905 26.005
158 H SER 8 HN SER 8 24.512 24.486 25.418
159 HA SER 8 HA SER 8 22.012 23.342 26.588
160 HB2 SER 8 HB2 SER 8 23.879 25.526 27.547
161 HB3 SER 8 HB1 SER 8 22.229 25.310 28.178
162 HG SER 8 HG SER 8 24.192 24.087 29.129
163 H GLY 9 HN GLY 9 20.369 25.063 26.975
164 HA2 GLY 9 HA2 GLY 9 18.885 26.596 25.955
165 HA3 GLY 9 HA1 GLY 9 19.797 26.510 24.429
166 H PHE 10 HN PHE 10 17.738 24.705 26.715
167 HA PHE 10 HA PHE 10 17.473 22.480 24.773
168 HB2 PHE 10 HB2 PHE 10 16.670 21.316 27.016
169 HB3 PHE 10 HB1 PHE 10 18.324 21.405 26.472
170 HD1 PHE 10 HD1 PHE 10 15.988 23.484 28.623
171 HD2 PHE 10 HD2 PHE 10 19.939 21.847 28.068
172 HE1 PHE 10 HE1 PHE 10 16.683 24.418 30.795
173 HE2 PHE 10 HE2 PHE 10 20.613 22.738 30.276
174 HZ PHE 10 HZ PHE 10 18.996 24.047 31.637
175 H GLU 11 HN GLU 11 15.329 24.375 27.048
176 HA GLU 11 HA GLU 11 13.016 23.369 25.478
177 HB2 GLU 11 HB2 GLU 11 11.601 23.943 27.168
178 HB3 GLU 11 HB1 GLU 11 12.970 23.228 27.998
179 HG2 GLU 11 HG2 GLU 11 12.417 26.234 27.781
180 HG3 GLU 11 HG1 GLU 11 11.927 25.208 29.113
181 H VAL 12 HN VAL 12 14.783 26.307 26.299
182 HA VAL 12 HA VAL 12 13.628 27.855 24.091
183 HB VAL 12 HB VAL 12 14.674 28.929 26.065
184 HG11 VAL 12 HG11 VAL 12 17.080 28.892 26.458
185 HG12 VAL 12 HG12 VAL 12 16.459 27.238 26.555
186 HG13 VAL 12 HG13 VAL 12 17.315 27.779 25.103
187 HG21 VAL 12 HG21 VAL 12 16.086 30.523 24.918
188 HG22 VAL 12 HG22 VAL 12 16.303 29.432 23.550
189 HG23 VAL 12 HG23 VAL 12 14.692 30.107 23.895
190 H ARG 13 HN ARG 13 14.949 28.111 22.023
191 HA ARG 13 HA ARG 13 16.269 25.665 21.200
192 HB2 ARG 13 HB2 ARG 13 16.727 26.720 19.126
193 HB3 ARG 13 HB1 ARG 13 15.068 26.988 19.591
194 HG2 ARG 13 HG2 ARG 13 15.858 28.930 18.539
195 HG3 ARG 13 HG1 ARG 13 15.658 29.324 20.241
196 HD2 ARG 13 HD2 ARG 13 18.072 29.292 20.567
197 HD3 ARG 13 HD1 ARG 13 18.332 28.581 18.962
198 HE ARG 13 HE ARG 13 16.950 31.089 18.778
199 HH11 ARG 13 HH11 ARG 13 20.235 29.773 19.254
200 HH12 ARG 13 HH12 ARG 13 21.009 31.201 18.623
201 HH21 ARG 13 HH21 ARG 13 18.020 32.947 18.029
202 HH22 ARG 13 HH22 ARG 13 19.761 32.962 17.889
203 H HIS 14 HN HIS 14 18.564 25.822 20.228
204 HA HIS 14 HA HIS 14 20.274 25.857 22.385
205 HB2 HIS 14 HB2 HIS 14 20.517 25.424 19.475
206 HB3 HIS 14 HB1 HIS 14 21.984 26.087 20.187
207 HD1 HIS 14 HD1 HIS 14 22.618 24.719 22.681
208 HD2 HIS 14 HD2 HIS 14 20.377 22.817 19.689
209 HE1 HIS 14 HE1 HIS 14 22.673 22.239 23.216
210 H GLN 15 HN GLN 15 21.776 27.103 23.258
211 HA GLN 15 HA GLN 15 22.356 29.781 22.126
212 HB2 GLN 15 HB2 GLN 15 21.548 29.089 24.994
213 HB3 GLN 15 HB1 GLN 15 22.261 30.622 24.521
214 HG2 GLN 15 HG2 GLN 15 19.574 29.507 23.666
215 HG3 GLN 15 HG1 GLN 15 19.850 30.871 24.721
216 HE21 GLN 15 HE21 GLN 15 18.262 30.784 22.277
217 HE22 GLN 15 HE22 GLN 15 18.958 31.940 21.166
218 H LYS 16 HN LYS 16 24.467 29.935 21.855
219 HA LYS 16 HA LYS 16 26.321 28.263 23.485
220 HB2 LYS 16 HB2 LYS 16 26.267 27.749 21.067
221 HB3 LYS 16 HB1 LYS 16 26.684 29.428 20.691
222 HG2 LYS 16 HG2 LYS 16 28.855 29.191 21.791
223 HG3 LYS 16 HG1 LYS 16 28.411 27.598 22.413
224 HD2 LYS 16 HD2 LYS 16 28.274 26.756 20.052
225 HD3 LYS 16 HD1 LYS 16 28.820 28.358 19.492
226 HE2 LYS 16 HE2 LYS 16 30.890 28.123 20.813
227 HE3 LYS 16 HE1 LYS 16 30.347 26.542 21.410
228 HZ1 LYS 16 HZ1 LYS 16 31.875 26.326 19.593
229 HZ2 LYS 16 HZ2 LYS 16 30.360 25.741 19.155
230 HZ3 LYS 16 HZ3 LYS 16 30.878 27.239 18.593
231 HN1 NH2 17 H2 NH2 17 28.314 30.971 24.548
232 HN2 NH2 17 H1 NH2 17 28.145 29.233 24.406
Start of MODEL 10
1 H1 ACE 0 H1 ACE 0 33.551 12.537 22.092
2 H2 ACE 0 H2 ACE 0 33.298 13.216 23.707
3 H3 ACE 0 H3 ACE 0 33.645 11.478 23.516
4 H ASP 1 HN ASP 1 31.697 12.297 20.994
5 HA ASP 1 HA ASP 1 29.594 11.993 20.354
6 HB2 ASP 1 HB2 ASP 1 29.294 10.357 22.906
7 HB3 ASP 1 HB1 ASP 1 28.049 10.519 21.679
8 H ALA 2 HN ALA 2 27.270 12.499 20.825
9 HA ALA 2 HA ALA 2 26.647 14.275 23.039
10 HB1 ALA 2 HB1 ALA 2 26.275 16.285 21.649
11 HB2 ALA 2 HB2 ALA 2 27.981 15.799 21.599
12 HB3 ALA 2 HB3 ALA 2 26.916 15.410 20.236
13 H GLU 3 HN GLU 3 25.790 12.796 19.935
14 HA GLU 3 HA GLU 3 23.083 13.700 19.918
15 HB2 GLU 3 HB2 GLU 3 24.346 11.549 18.197
16 HB3 GLU 3 HB1 GLU 3 22.853 12.437 17.897
17 HG2 GLU 3 HG2 GLU 3 24.124 13.797 16.629
18 HG3 GLU 3 HG1 GLU 3 24.586 14.551 18.141
19 H PHE 4 HN PHE 4 24.361 11.395 21.909
20 HA PHE 4 HA PHE 4 22.184 9.541 22.183
21 HB2 PHE 4 HB2 PHE 4 23.057 9.444 24.561
22 HB3 PHE 4 HB1 PHE 4 24.198 9.046 23.297
23 HD1 PHE 4 HD1 PHE 4 23.148 12.018 25.410
24 HD2 PHE 4 HD2 PHE 4 26.345 9.957 23.373
25 HE1 PHE 4 HE1 PHE 4 24.765 13.679 26.261
26 HE2 PHE 4 HE2 PHE 4 27.966 11.587 24.302
27 HZ PHE 4 HZ PHE 4 27.187 13.461 25.714
28 H GLY 5 HN GLY 5 22.436 12.959 22.720
29 HA2 GLY 5 HA2 GLY 5 19.680 13.034 23.788
30 HA3 GLY 5 HA1 GLY 5 20.969 13.892 24.653
31 H HIS 6 HN HIS 6 21.963 14.130 21.486
32 HA HIS 6 HA HIS 6 20.599 16.743 21.145
33 HB2 HIS 6 HB2 HIS 6 22.961 17.000 21.365
34 HB3 HIS 6 HB1 HIS 6 23.285 15.784 20.135
35 HD2 HIS 6 HD2 HIS 6 22.897 16.428 17.554
36 HE1 HIS 6 HE1 HIS 6 22.227 20.574 18.126
37 HE2 HIS 6 HE2 HIS 6 22.660 18.757 16.410
38 H ASP 7 HN ASP 7 18.896 16.578 20.025
39 HA ASP 7 HA ASP 7 19.349 16.096 17.138
40 HB2 ASP 7 HB2 ASP 7 16.971 16.285 16.793
41 HB3 ASP 7 HB1 ASP 7 17.303 14.979 17.921
42 H SER 8 HN SER 8 18.450 18.073 15.865
43 HA SER 8 HA SER 8 20.467 19.816 16.363
44 HB2 SER 8 HB2 SER 8 18.052 20.444 14.667
45 HB3 SER 8 HB1 SER 8 19.649 21.188 14.564
46 HG SER 8 HG SER 8 19.144 19.424 13.068
47 H GLY 9 HN GLY 9 17.026 20.589 17.157
48 HA2 GLY 9 HA2 GLY 9 16.251 21.836 18.870
49 HA3 GLY 9 HA1 GLY 9 17.921 21.991 19.438
50 H PHE 10 HN PHE 10 17.363 23.339 16.277
51 HA PHE 10 HA PHE 10 18.372 25.847 17.204
52 HB2 PHE 10 HB2 PHE 10 18.287 26.406 14.757
53 HB3 PHE 10 HB1 PHE 10 19.197 24.980 15.207
54 HD1 PHE 10 HD1 PHE 10 15.678 25.891 14.105
55 HD2 PHE 10 HD2 PHE 10 18.920 23.065 13.938
56 HE1 PHE 10 HE1 PHE 10 14.356 24.469 12.591
57 HE2 PHE 10 HE2 PHE 10 17.591 21.633 12.413
58 HZ PHE 10 HZ PHE 10 15.303 22.327 11.732
59 H GLU 11 HN GLU 11 15.075 24.950 17.016
60 HA GLU 11 HA GLU 11 14.150 27.562 17.686
61 HB2 GLU 11 HB2 GLU 11 14.424 28.012 15.247
62 HB3 GLU 11 HB1 GLU 11 13.424 26.602 14.881
63 HG2 GLU 11 HG2 GLU 11 11.539 27.712 16.175
64 HG3 GLU 11 HG1 GLU 11 12.577 29.122 16.387
65 H VAL 12 HN VAL 12 12.921 24.721 15.827
66 HA VAL 12 HA VAL 12 11.131 23.806 17.919
67 HB VAL 12 HB VAL 12 10.937 22.935 15.632
68 HG11 VAL 12 HG11 VAL 12 12.574 21.390 14.669
69 HG12 VAL 12 HG12 VAL 12 13.334 22.969 14.952
70 HG13 VAL 12 HG13 VAL 12 13.637 21.620 16.060
71 HG21 VAL 12 HG21 VAL 12 10.784 20.549 16.172
72 HG22 VAL 12 HG22 VAL 12 11.795 20.780 17.609
73 HG23 VAL 12 HG23 VAL 12 10.190 21.537 17.519
74 H ARG 13 HN ARG 13 11.772 22.900 19.833
75 HA ARG 13 HA ARG 13 14.546 23.187 20.592
76 HB2 ARG 13 HB2 ARG 13 12.200 21.931 22.082
77 HB3 ARG 13 HB1 ARG 13 13.743 22.395 22.783
78 HG2 ARG 13 HG2 ARG 13 11.572 24.231 21.726
79 HG3 ARG 13 HG1 ARG 13 12.197 24.081 23.367
80 HD2 ARG 13 HD2 ARG 13 14.479 24.840 22.300
81 HD3 ARG 13 HD1 ARG 13 13.487 25.382 20.951
82 HE ARG 13 HE ARG 13 13.339 26.326 23.789
83 HH11 ARG 13 HH11 ARG 13 12.567 27.017 20.370
84 HH12 ARG 13 HH12 ARG 13 12.095 28.663 20.731
85 HH21 ARG 13 HH21 ARG 13 12.749 28.447 24.162
86 HH22 ARG 13 HH22 ARG 13 12.217 29.471 22.846
87 H HIS 14 HN HIS 14 15.460 21.298 22.035
88 HA HIS 14 HA HIS 14 15.870 18.801 20.711
89 HB2 HIS 14 HB2 HIS 14 15.980 19.788 23.583
90 HB3 HIS 14 HB1 HIS 14 16.078 18.069 23.230
91 HD1 HIS 14 HD1 HIS 14 18.501 17.490 23.637
92 HD2 HIS 14 HD2 HIS 14 17.960 20.904 21.264
93 HE1 HIS 14 HE1 HIS 14 20.803 18.173 22.828
94 H GLN 15 HN GLN 15 14.370 17.276 20.270
95 HA GLN 15 HA GLN 15 11.665 17.576 21.391
96 HB2 GLN 15 HB2 GLN 15 12.749 15.824 19.152
97 HB3 GLN 15 HB1 GLN 15 11.050 15.921 19.657
98 HG2 GLN 15 HG2 GLN 15 11.060 18.377 19.182
99 HG3 GLN 15 HG1 GLN 15 12.711 18.226 18.581
100 HE21 GLN 15 HE21 GLN 15 12.962 16.374 16.819
101 HE22 GLN 15 HE22 GLN 15 11.726 16.394 15.580
102 H LYS 16 HN LYS 16 10.637 16.094 22.637
103 HA LYS 16 HA LYS 16 11.905 13.575 23.387
104 HB2 LYS 16 HB2 LYS 16 13.087 15.278 24.762
105 HB3 LYS 16 HB1 LYS 16 11.552 15.786 25.470
106 HG2 LYS 16 HG2 LYS 16 11.235 13.553 26.448
107 HG3 LYS 16 HG1 LYS 16 12.662 12.947 25.585
108 HD2 LYS 16 HD2 LYS 16 14.064 14.594 26.877
109 HD3 LYS 16 HD1 LYS 16 12.622 14.993 27.839
110 HE2 LYS 16 HE2 LYS 16 12.441 12.672 28.583
111 HE3 LYS 16 HE1 LYS 16 13.759 12.182 27.500
112 HZ1 LYS 16 HZ1 LYS 16 14.513 12.439 29.747
113 HZ2 LYS 16 HZ2 LYS 16 15.248 13.574 28.748
114 HZ3 LYS 16 HZ3 LYS 16 14.003 14.041 29.778
115 HN1 NH2 17 H2 NH2 17 8.186 14.498 24.932
116 HN2 NH2 17 H1 NH2 17 9.560 15.517 25.304
117 H1 ACE 0 H1 ACE 0 29.414 11.944 14.887
118 H2 ACE 0 H2 ACE 0 30.835 11.044 15.455
119 H3 ACE 0 H3 ACE 0 29.216 10.674 16.102
120 H ASP 1 HN ASP 1 28.912 13.822 15.927
121 HA ASP 1 HA ASP 1 29.150 14.272 18.682
122 HB2 ASP 1 HB2 ASP 1 31.662 14.629 17.573
123 HB3 ASP 1 HB1 ASP 1 30.992 16.248 17.447
124 H ALA 2 HN ALA 2 28.688 16.572 19.234
125 HA ALA 2 HA ALA 2 27.566 18.337 17.206
126 HB1 ALA 2 HB1 ALA 2 25.370 18.514 18.233
127 HB2 ALA 2 HB2 ALA 2 25.646 16.850 17.684
128 HB3 ALA 2 HB3 ALA 2 25.770 17.256 19.412
129 H GLU 3 HN GLU 3 29.061 17.721 20.208
130 HA GLU 3 HA GLU 3 28.163 19.763 21.889
131 HB2 GLU 3 HB2 GLU 3 29.340 17.533 22.293
132 HB3 GLU 3 HB1 GLU 3 30.850 18.384 22.034
133 HG2 GLU 3 HG2 GLU 3 28.765 19.309 24.072
134 HG3 GLU 3 HG1 GLU 3 29.877 17.998 24.437
135 H PHE 4 HN PHE 4 30.361 20.039 19.227
136 HA PHE 4 HA PHE 4 31.808 22.398 19.957
137 HB2 PHE 4 HB2 PHE 4 32.078 22.585 17.492
138 HB3 PHE 4 HB1 PHE 4 32.478 20.998 18.124
139 HD1 PHE 4 HD1 PHE 4 30.033 22.925 16.088
140 HD2 PHE 4 HD2 PHE 4 31.132 19.017 17.549
141 HE1 PHE 4 HE1 PHE 4 28.452 21.873 14.493
142 HE2 PHE 4 HE2 PHE 4 29.631 17.979 15.884
143 HZ PHE 4 HZ PHE 4 28.251 19.396 14.387
144 H GLY 5 HN GLY 5 28.526 21.841 18.860
145 HA2 GLY 5 HA2 GLY 5 27.932 24.767 18.835
146 HA3 GLY 5 HA1 GLY 5 27.191 23.579 17.731
147 H HIS 6 HN HIS 6 27.544 21.928 20.601
148 HA HIS 6 HA HIS 6 24.815 22.659 21.563
149 HB2 HIS 6 HB2 HIS 6 24.761 20.456 20.568
150 HB3 HIS 6 HB1 HIS 6 26.212 19.966 21.398
151 HD2 HIS 6 HD2 HIS 6 26.087 19.526 24.092
152 HE1 HIS 6 HE1 HIS 6 21.859 19.369 24.324
153 HE2 HIS 6 HE2 HIS 6 24.026 18.939 25.574
154 H ASP 7 HN ASP 7 24.897 23.733 23.346
155 HA ASP 7 HA ASP 7 26.541 22.682 25.596
156 HB2 ASP 7 HB2 ASP 7 26.277 24.852 26.679
157 HB3 ASP 7 HB1 ASP 7 27.132 25.009 25.147
158 H SER 8 HN SER 8 23.425 23.273 24.199
159 HA SER 8 HA SER 8 21.956 21.613 25.936
160 HB2 SER 8 HB2 SER 8 20.477 23.306 26.975
161 HB3 SER 8 HB1 SER 8 22.119 23.333 27.613
162 HG SER 8 HG SER 8 21.531 25.423 27.232
163 H GLY 9 HN GLY 9 19.519 23.515 25.359
164 HA2 GLY 9 HA2 GLY 9 18.757 24.234 23.027
165 HA3 GLY 9 HA1 GLY 9 19.136 22.574 22.555
166 H PHE 10 HN PHE 10 17.995 22.729 25.752
167 HA PHE 10 HA PHE 10 15.460 21.487 25.228
168 HB2 PHE 10 HB2 PHE 10 15.337 21.740 27.812
169 HB3 PHE 10 HB1 PHE 10 16.453 20.654 27.043
170 HD1 PHE 10 HD1 PHE 10 16.988 24.379 27.540
171 HD2 PHE 10 HD2 PHE 10 18.116 20.361 28.616
172 HE1 PHE 10 HE1 PHE 10 18.872 25.259 28.881
173 HE2 PHE 10 HE2 PHE 10 20.032 21.247 29.905
174 HZ PHE 10 HZ PHE 10 20.398 23.702 30.066
175 H GLU 11 HN GLU 11 14.619 23.544 27.742
176 HA GLU 11 HA GLU 11 12.599 24.658 26.105
177 HB2 GLU 11 HB2 GLU 11 11.705 25.652 28.015
178 HB3 GLU 11 HB1 GLU 11 12.331 24.088 28.493
179 HG2 GLU 11 HG2 GLU 11 13.525 26.828 29.079
180 HG3 GLU 11 HG1 GLU 11 12.787 25.716 30.228
181 H VAL 12 HN VAL 12 15.724 26.032 27.027
182 HA VAL 12 HA VAL 12 15.154 28.320 25.212
183 HB VAL 12 HB VAL 12 16.369 28.963 27.191
184 HG11 VAL 12 HG11 VAL 12 18.614 28.205 27.754
185 HG12 VAL 12 HG12 VAL 12 17.483 26.851 27.825
186 HG13 VAL 12 HG13 VAL 12 18.579 27.011 26.451
187 HG21 VAL 12 HG21 VAL 12 18.374 29.976 26.117
188 HG22 VAL 12 HG22 VAL 12 18.134 28.950 24.707
189 HG23 VAL 12 HG23 VAL 12 16.897 30.149 25.151
190 H ARG 13 HN ARG 13 15.846 28.244 23.127
191 HA ARG 13 HA ARG 13 16.634 25.688 21.996
192 HB2 ARG 13 HB2 ARG 13 16.566 26.895 19.858
193 HB3 ARG 13 HB1 ARG 13 15.087 27.112 20.760
194 HG2 ARG 13 HG2 ARG 13 15.500 29.382 21.196
195 HG3 ARG 13 HG1 ARG 13 17.255 29.217 21.022
196 HD2 ARG 13 HD2 ARG 13 16.970 28.737 18.617
197 HD3 ARG 13 HD1 ARG 13 15.235 29.106 18.766
198 HE ARG 13 HE ARG 13 16.452 31.325 19.809
199 HH11 ARG 13 HH11 ARG 13 16.803 29.622 16.692
200 HH12 ARG 13 HH12 ARG 13 17.329 31.061 15.850
201 HH21 ARG 13 HH21 ARG 13 17.115 33.170 18.648
202 HH22 ARG 13 HH22 ARG 13 17.520 33.049 16.955
203 H HIS 14 HN HIS 14 18.426 25.440 20.486
204 HA HIS 14 HA HIS 14 21.030 26.152 21.228
205 HB2 HIS 14 HB2 HIS 14 19.681 25.274 18.701
206 HB3 HIS 14 HB1 HIS 14 21.264 26.016 18.544
207 HD1 HIS 14 HD1 HIS 14 23.254 24.473 18.879
208 HD2 HIS 14 HD2 HIS 14 19.658 23.044 20.504
209 HE1 HIS 14 HE1 HIS 14 23.701 22.091 19.634
210 H GLN 15 HN GLN 15 22.183 27.885 21.149
211 HA GLN 15 HA GLN 15 22.042 30.080 19.377
212 HB2 GLN 15 HB2 GLN 15 21.134 31.808 20.782
213 HB3 GLN 15 HB1 GLN 15 19.932 30.549 20.647
214 HG2 GLN 15 HG2 GLN 15 19.822 31.130 22.897
215 HG3 GLN 15 HG1 GLN 15 20.783 29.659 22.913
216 HE21 GLN 15 HE21 GLN 15 22.122 29.931 24.672
217 HE22 GLN 15 HE22 GLN 15 23.199 31.294 24.884
218 H LYS 16 HN LYS 16 23.778 31.538 19.769
219 HA LYS 16 HA LYS 16 25.457 31.312 22.087
220 HB2 LYS 16 HB2 LYS 16 27.483 30.475 20.850
221 HB3 LYS 16 HB1 LYS 16 26.266 29.283 21.274
222 HG2 LYS 16 HG2 LYS 16 25.422 29.264 18.940
223 HG3 LYS 16 HG1 LYS 16 26.637 30.470 18.492
224 HD2 LYS 16 HD2 LYS 16 28.439 28.865 19.178
225 HD3 LYS 16 HD1 LYS 16 27.190 27.679 19.590
226 HE2 LYS 16 HE2 LYS 16 28.027 27.118 17.412
227 HE3 LYS 16 HE1 LYS 16 26.388 27.763 17.213
228 HZ1 LYS 16 HZ1 LYS 16 27.893 28.640 15.585
229 HZ2 LYS 16 HZ2 LYS 16 27.349 29.869 16.596
230 HZ3 LYS 16 HZ3 LYS 16 28.901 29.251 16.785
231 HN1 NH2 17 H2 NH2 17 26.071 34.587 21.120
232 HN2 NH2 17 H1 NH2 17 25.455 33.457 22.309
Start of MODEL 11
1 H1 ACE 0 H1 ACE 0 31.489 13.071 19.205
2 H2 ACE 0 H2 ACE 0 33.044 13.327 20.022
3 H3 ACE 0 H3 ACE 0 32.401 11.677 19.815
4 H ASP 1 HN ASP 1 30.203 14.263 20.615
5 HA ASP 1 HA ASP 1 29.512 13.166 23.198
6 HB2 ASP 1 HB2 ASP 1 31.653 14.463 23.626
7 HB3 ASP 1 HB1 ASP 1 30.829 15.910 23.087
8 H ALA 2 HN ALA 2 27.583 13.841 23.865
9 HA ALA 2 HA ALA 2 25.732 15.026 24.236
10 HB1 ALA 2 HB1 ALA 2 25.021 16.997 23.149
11 HB2 ALA 2 HB2 ALA 2 26.764 17.142 23.455
12 HB3 ALA 2 HB3 ALA 2 26.160 16.797 21.829
13 H GLU 3 HN GLU 3 26.430 13.226 21.420
14 HA GLU 3 HA GLU 3 24.083 13.540 19.950
15 HB2 GLU 3 HB2 GLU 3 25.814 11.037 20.040
16 HB3 GLU 3 HB1 GLU 3 24.677 11.479 18.790
17 HG2 GLU 3 HG2 GLU 3 26.670 12.124 17.825
18 HG3 GLU 3 HG1 GLU 3 26.047 13.643 18.465
19 H PHE 4 HN PHE 4 24.509 11.664 22.828
20 HA PHE 4 HA PHE 4 22.570 9.652 22.573
21 HB2 PHE 4 HB2 PHE 4 22.620 9.881 25.168
22 HB3 PHE 4 HB1 PHE 4 24.066 9.414 24.295
23 HD1 PHE 4 HD1 PHE 4 22.405 12.476 25.751
24 HD2 PHE 4 HD2 PHE 4 26.090 10.560 24.581
25 HE1 PHE 4 HE1 PHE 4 23.695 14.347 26.733
26 HE2 PHE 4 HE2 PHE 4 27.373 12.430 25.570
27 HZ PHE 4 HZ PHE 4 26.186 14.319 26.651
28 H GLY 5 HN GLY 5 21.986 13.072 22.849
29 HA2 GLY 5 HA2 GLY 5 19.105 12.486 22.781
30 HA3 GLY 5 HA1 GLY 5 19.660 13.539 24.084
31 H HIS 6 HN HIS 6 21.579 13.914 21.232
32 HA HIS 6 HA HIS 6 20.380 16.571 20.870
33 HB2 HIS 6 HB2 HIS 6 22.720 16.568 21.256
34 HB3 HIS 6 HB1 HIS 6 22.999 15.385 19.976
35 HD2 HIS 6 HD2 HIS 6 22.862 16.199 17.439
36 HE1 HIS 6 HE1 HIS 6 22.859 20.358 18.203
37 HE2 HIS 6 HE2 HIS 6 23.116 18.582 16.421
38 H ASP 7 HN ASP 7 18.707 16.615 19.669
39 HA ASP 7 HA ASP 7 19.289 16.312 16.777
40 HB2 ASP 7 HB2 ASP 7 17.043 16.947 16.315
41 HB3 ASP 7 HB1 ASP 7 16.944 15.658 17.502
42 H SER 8 HN SER 8 18.696 18.558 15.708
43 HA SER 8 HA SER 8 20.682 20.302 16.870
44 HB2 SER 8 HB2 SER 8 19.111 20.299 14.284
45 HB3 SER 8 HB1 SER 8 20.265 21.577 14.721
46 HG SER 8 HG SER 8 21.050 19.582 13.531
47 H GLY 9 HN GLY 9 17.162 20.438 16.825
48 HA2 GLY 9 HA2 GLY 9 15.750 21.796 17.979
49 HA3 GLY 9 HA1 GLY 9 17.101 21.787 19.118
50 H PHE 10 HN PHE 10 16.778 23.512 15.982
51 HA PHE 10 HA PHE 10 18.267 25.728 16.981
52 HB2 PHE 10 HB2 PHE 10 17.815 26.497 14.531
53 HB3 PHE 10 HB1 PHE 10 18.799 25.086 14.858
54 HD1 PHE 10 HD1 PHE 10 15.203 25.989 14.113
55 HD2 PHE 10 HD2 PHE 10 18.348 23.055 13.789
56 HE1 PHE 10 HE1 PHE 10 13.668 24.473 12.892
57 HE2 PHE 10 HE2 PHE 10 16.814 21.556 12.550
58 HZ PHE 10 HZ PHE 10 14.474 22.247 12.115
59 H GLU 11 HN GLU 11 14.819 25.377 16.994
60 HA GLU 11 HA GLU 11 14.435 28.217 17.614
61 HB2 GLU 11 HB2 GLU 11 14.399 28.256 15.167
62 HB3 GLU 11 HB1 GLU 11 13.204 26.956 15.127
63 HG2 GLU 11 HG2 GLU 11 11.557 28.410 16.247
64 HG3 GLU 11 HG1 GLU 11 12.748 29.693 16.397
65 H VAL 12 HN VAL 12 12.441 25.496 16.439
66 HA VAL 12 HA VAL 12 11.128 24.940 18.973
67 HB VAL 12 HB VAL 12 10.219 24.057 16.893
68 HG11 VAL 12 HG11 VAL 12 11.283 22.369 15.508
69 HG12 VAL 12 HG12 VAL 12 12.313 23.805 15.536
70 HG13 VAL 12 HG13 VAL 12 12.740 22.379 16.506
71 HG21 VAL 12 HG21 VAL 12 9.914 21.747 17.525
72 HG22 VAL 12 HG22 VAL 12 11.363 21.782 18.550
73 HG23 VAL 12 HG23 VAL 12 9.942 22.756 18.981
74 H ARG 13 HN ARG 13 12.160 24.045 20.726
75 HA ARG 13 HA ARG 13 15.029 23.744 20.680
76 HB2 ARG 13 HB2 ARG 13 14.733 23.190 23.075
77 HB3 ARG 13 HB1 ARG 13 14.096 24.732 22.553
78 HG2 ARG 13 HG2 ARG 13 12.657 23.750 24.194
79 HG3 ARG 13 HG1 ARG 13 11.802 23.928 22.666
80 HD2 ARG 13 HD2 ARG 13 11.980 21.546 22.228
81 HD3 ARG 13 HD1 ARG 13 13.047 21.322 23.626
82 HE ARG 13 HE ARG 13 10.131 21.897 23.648
83 HH11 ARG 13 HH11 ARG 13 13.036 21.105 25.568
84 HH12 ARG 13 HH12 ARG 13 12.104 20.767 27.007
85 HH21 ARG 13 HH21 ARG 13 8.993 21.480 25.555
86 HH22 ARG 13 HH22 ARG 13 9.838 20.978 26.997
87 H HIS 14 HN HIS 14 15.572 21.540 22.348
88 HA HIS 14 HA HIS 14 15.845 19.458 20.512
89 HB2 HIS 14 HB2 HIS 14 16.005 19.636 23.520
90 HB3 HIS 14 HB1 HIS 14 15.938 18.048 22.779
91 HD1 HIS 14 HD1 HIS 14 18.310 17.370 23.496
92 HD2 HIS 14 HD2 HIS 14 18.088 20.726 20.983
93 HE1 HIS 14 HE1 HIS 14 20.676 17.826 22.694
94 H GLN 15 HN GLN 15 14.739 17.649 19.977
95 HA GLN 15 HA GLN 15 12.088 17.068 21.210
96 HB2 GLN 15 HB2 GLN 15 12.821 17.317 18.261
97 HB3 GLN 15 HB1 GLN 15 11.361 16.497 18.848
98 HG2 GLN 15 HG2 GLN 15 10.607 18.562 19.955
99 HG3 GLN 15 HG1 GLN 15 12.036 19.413 19.367
100 HE21 GLN 15 HE21 GLN 15 12.365 19.228 16.848
101 HE22 GLN 15 HE22 GLN 15 10.915 19.482 15.904
102 H LYS 16 HN LYS 16 12.512 15.238 22.242
103 HA LYS 16 HA LYS 16 13.930 13.011 20.884
104 HB2 LYS 16 HB2 LYS 16 15.384 12.705 22.776
105 HB3 LYS 16 HB1 LYS 16 15.507 14.382 22.254
106 HG2 LYS 16 HG2 LYS 16 13.851 14.979 24.102
107 HG3 LYS 16 HG1 LYS 16 14.020 13.314 24.688
108 HD2 LYS 16 HD2 LYS 16 16.423 13.619 25.017
109 HD3 LYS 16 HD1 LYS 16 16.354 15.245 24.298
110 HE2 LYS 16 HE2 LYS 16 14.927 16.048 26.090
111 HE3 LYS 16 HE1 LYS 16 14.816 14.424 26.791
112 HZ1 LYS 16 HZ1 LYS 16 16.416 15.772 27.932
113 HZ2 LYS 16 HZ2 LYS 16 17.180 14.482 27.171
114 HZ3 LYS 16 HZ3 LYS 16 17.277 16.026 26.510
115 HN1 NH2 17 H2 NH2 17 10.655 12.385 23.122
116 HN2 NH2 17 H1 NH2 17 11.108 13.948 22.475
117 H1 ACE 0 H1 ACE 0 30.971 13.409 13.889
118 H2 ACE 0 H2 ACE 0 29.900 12.070 14.347
119 H3 ACE 0 H3 ACE 0 29.244 13.537 13.575
120 H ASP 1 HN ASP 1 31.445 14.914 15.471
121 HA ASP 1 HA ASP 1 30.314 14.770 18.096
122 HB2 ASP 1 HB2 ASP 1 32.619 15.546 17.640
123 HB3 ASP 1 HB1 ASP 1 31.968 16.979 16.835
124 H ALA 2 HN ALA 2 28.928 16.224 19.138
125 HA ALA 2 HA ALA 2 27.333 18.110 17.449
126 HB1 ALA 2 HB1 ALA 2 25.489 17.623 19.053
127 HB2 ALA 2 HB2 ALA 2 26.006 16.192 18.134
128 HB3 ALA 2 HB3 ALA 2 26.510 16.369 19.797
129 H GLU 3 HN GLU 3 29.095 17.561 20.471
130 HA GLU 3 HA GLU 3 28.156 19.700 22.016
131 HB2 GLU 3 HB2 GLU 3 29.252 17.630 22.722
132 HB3 GLU 3 HB1 GLU 3 30.806 18.238 22.166
133 HG2 GLU 3 HG2 GLU 3 29.039 19.603 24.262
134 HG3 GLU 3 HG1 GLU 3 30.205 18.353 24.668
135 H PHE 4 HN PHE 4 30.470 19.787 19.387
136 HA PHE 4 HA PHE 4 31.898 22.149 19.920
137 HB2 PHE 4 HB2 PHE 4 32.384 22.129 17.616
138 HB3 PHE 4 HB1 PHE 4 32.153 20.448 18.036
139 HD1 PHE 4 HD1 PHE 4 29.926 19.298 17.398
140 HD2 PHE 4 HD2 PHE 4 31.030 23.217 15.983
141 HE1 PHE 4 HE1 PHE 4 28.134 19.197 15.668
142 HE2 PHE 4 HE2 PHE 4 29.255 23.087 14.262
143 HZ PHE 4 HZ PHE 4 27.813 21.075 14.098
144 H GLY 5 HN GLY 5 28.589 21.664 18.870
145 HA2 GLY 5 HA2 GLY 5 28.018 24.583 18.883
146 HA3 GLY 5 HA1 GLY 5 27.397 23.484 17.627
147 H HIS 6 HN HIS 6 27.684 22.187 20.863
148 HA HIS 6 HA HIS 6 24.832 22.719 21.494
149 HB2 HIS 6 HB2 HIS 6 24.795 20.480 20.605
150 HB3 HIS 6 HB1 HIS 6 26.230 20.033 21.477
151 HD2 HIS 6 HD2 HIS 6 26.053 19.751 24.211
152 HE1 HIS 6 HE1 HIS 6 21.900 18.920 24.160
153 HE2 HIS 6 HE2 HIS 6 24.021 18.831 25.554
154 H ASP 7 HN ASP 7 24.851 23.867 23.282
155 HA ASP 7 HA ASP 7 26.543 22.955 25.561
156 HB2 ASP 7 HB2 ASP 7 26.022 24.956 26.701
157 HB3 ASP 7 HB1 ASP 7 26.587 25.419 25.101
158 H SER 8 HN SER 8 23.264 23.526 24.295
159 HA SER 8 HA SER 8 22.218 21.197 25.492
160 HB2 SER 8 HB2 SER 8 20.583 22.093 27.007
161 HB3 SER 8 HB1 SER 8 22.212 22.409 27.572
162 HG SER 8 HG SER 8 21.043 24.256 27.858
163 H GLY 9 HN GLY 9 20.442 24.279 24.927
164 HA2 GLY 9 HA2 GLY 9 18.692 24.676 23.472
165 HA3 GLY 9 HA1 GLY 9 19.117 23.229 22.515
166 H PHE 10 HN PHE 10 18.464 23.746 25.968
167 HA PHE 10 HA PHE 10 17.148 21.255 26.329
168 HB2 PHE 10 HB2 PHE 10 18.740 22.573 27.843
169 HB3 PHE 10 HB1 PHE 10 17.398 23.577 28.286
170 HD1 PHE 10 HD1 PHE 10 18.605 20.030 28.148
171 HD2 PHE 10 HD2 PHE 10 15.970 22.847 30.059
172 HE1 PHE 10 HE1 PHE 10 18.041 18.340 29.875
173 HE2 PHE 10 HE2 PHE 10 15.396 21.160 31.778
174 HZ PHE 10 HZ PHE 10 16.411 18.888 31.665
175 H GLU 11 HN GLU 11 15.535 23.769 28.135
176 HA GLU 11 HA GLU 11 13.079 23.565 26.496
177 HB2 GLU 11 HB2 GLU 11 11.884 24.485 28.224
178 HB3 GLU 11 HB1 GLU 11 12.975 23.365 29.018
179 HG2 GLU 11 HG2 GLU 11 13.340 26.402 28.898
180 HG3 GLU 11 HG1 GLU 11 12.606 25.513 30.220
181 H VAL 12 HN VAL 12 15.680 25.758 27.416
182 HA VAL 12 HA VAL 12 15.180 27.868 25.531
183 HB VAL 12 HB VAL 12 16.886 27.763 27.422
184 HG11 VAL 12 HG11 VAL 12 19.056 26.720 27.043
185 HG12 VAL 12 HG12 VAL 12 17.789 25.493 26.975
186 HG13 VAL 12 HG13 VAL 12 18.532 26.087 25.475
187 HG21 VAL 12 HG21 VAL 12 18.591 29.057 26.281
188 HG22 VAL 12 HG22 VAL 12 18.019 28.503 24.701
189 HG23 VAL 12 HG23 VAL 12 16.977 29.523 25.720
190 H ARG 13 HN ARG 13 16.375 27.951 23.369
191 HA ARG 13 HA ARG 13 16.579 25.252 22.096
192 HB2 ARG 13 HB2 ARG 13 15.924 26.184 20.041
193 HB3 ARG 13 HB1 ARG 13 14.726 26.651 21.218
194 HG2 ARG 13 HG2 ARG 13 17.003 28.504 20.433
195 HG3 ARG 13 HG1 ARG 13 15.580 28.357 19.435
196 HD2 ARG 13 HD2 ARG 13 15.478 29.184 22.360
197 HD3 ARG 13 HD1 ARG 13 15.570 30.301 20.994
198 HE ARG 13 HE ARG 13 13.430 28.537 20.489
199 HH11 ARG 13 HH11 ARG 13 14.239 31.117 22.792
200 HH12 ARG 13 HH12 ARG 13 12.579 31.630 22.972
201 HH21 ARG 13 HH21 ARG 13 11.289 29.228 20.741
202 HH22 ARG 13 HH22 ARG 13 10.907 30.554 21.818
203 H HIS 14 HN HIS 14 18.188 25.144 20.300
204 HA HIS 14 HA HIS 14 20.818 26.138 20.905
205 HB2 HIS 14 HB2 HIS 14 19.479 24.878 18.499
206 HB3 HIS 14 HB1 HIS 14 21.028 25.662 18.304
207 HD1 HIS 14 HD1 HIS 14 23.030 24.178 18.623
208 HD2 HIS 14 HD2 HIS 14 19.553 22.770 20.502
209 HE1 HIS 14 HE1 HIS 14 23.592 21.893 19.565
210 H GLN 15 HN GLN 15 21.783 28.008 20.349
211 HA GLN 15 HA GLN 15 20.483 29.917 18.494
212 HB2 GLN 15 HB2 GLN 15 21.205 30.405 21.416
213 HB3 GLN 15 HB1 GLN 15 21.019 31.713 20.257
214 HG2 GLN 15 HG2 GLN 15 18.825 29.726 20.959
215 HG3 GLN 15 HG1 GLN 15 18.998 31.326 21.651
216 HE21 GLN 15 HE21 GLN 15 17.801 29.535 18.889
217 HE22 GLN 15 HE22 GLN 15 17.222 30.915 17.990
218 H LYS 16 HN LYS 16 21.885 31.574 17.783
219 HA LYS 16 HA LYS 16 24.580 30.567 17.302
220 HB2 LYS 16 HB2 LYS 16 22.993 32.947 16.254
221 HB3 LYS 16 HB1 LYS 16 24.626 32.521 15.709
222 HG2 LYS 16 HG2 LYS 16 23.880 30.356 14.911
223 HG3 LYS 16 HG1 LYS 16 22.257 30.596 15.559
224 HD2 LYS 16 HD2 LYS 16 22.066 32.636 14.019
225 HD3 LYS 16 HD1 LYS 16 23.564 32.072 13.259
226 HE2 LYS 16 HE2 LYS 16 20.978 30.477 13.496
227 HE3 LYS 16 HE1 LYS 16 21.554 31.308 12.038
228 HZ1 LYS 16 HZ1 LYS 16 22.075 28.982 11.999
229 HZ2 LYS 16 HZ2 LYS 16 23.482 29.902 12.044
230 HZ3 LYS 16 HZ3 LYS 16 22.948 29.115 13.430
231 HN1 NH2 17 H2 NH2 17 26.594 32.855 19.074
232 HN2 NH2 17 H1 NH2 17 26.506 31.530 17.930
Start of MODEL 12
1 H1 ACE 0 H1 ACE 0 33.364 15.885 21.471
2 H2 ACE 0 H2 ACE 0 34.158 14.299 21.548
3 H3 ACE 0 H3 ACE 0 33.914 15.102 19.970
4 H ASP 1 HN ASP 1 31.280 15.577 22.049
5 HA ASP 1 HA ASP 1 29.478 13.918 20.595
6 HB2 ASP 1 HB2 ASP 1 30.842 12.243 22.086
7 HB3 ASP 1 HB1 ASP 1 30.009 12.981 23.438
8 H ALA 2 HN ALA 2 27.361 14.072 21.304
9 HA ALA 2 HA ALA 2 26.445 15.637 23.560
10 HB1 ALA 2 HB1 ALA 2 25.413 17.374 21.927
11 HB2 ALA 2 HB2 ALA 2 27.139 17.546 22.321
12 HB3 ALA 2 HB3 ALA 2 26.640 16.834 20.776
13 H GLU 3 HN GLU 3 25.929 13.669 20.711
14 HA GLU 3 HA GLU 3 23.202 14.245 20.352
15 HB2 GLU 3 HB2 GLU 3 24.659 11.848 19.222
16 HB3 GLU 3 HB1 GLU 3 23.186 12.608 18.629
17 HG2 GLU 3 HG2 GLU 3 24.679 13.537 17.171
18 HG3 GLU 3 HG1 GLU 3 24.714 14.774 18.426
19 H PHE 4 HN PHE 4 24.487 12.269 22.756
20 HA PHE 4 HA PHE 4 22.389 10.336 23.079
21 HB2 PHE 4 HB2 PHE 4 23.223 10.391 25.476
22 HB3 PHE 4 HB1 PHE 4 24.413 10.001 24.248
23 HD1 PHE 4 HD1 PHE 4 23.307 12.654 26.628
24 HD2 PHE 4 HD2 PHE 4 26.276 11.447 23.756
25 HE1 PHE 4 HE1 PHE 4 24.813 14.451 27.423
26 HE2 PHE 4 HE2 PHE 4 27.798 13.231 24.577
27 HZ PHE 4 HZ PHE 4 27.081 14.717 26.414
28 H GLY 5 HN GLY 5 22.688 13.781 23.800
29 HA2 GLY 5 HA2 GLY 5 19.903 13.855 24.882
30 HA3 GLY 5 HA1 GLY 5 21.215 14.949 25.375
31 H HIS 6 HN HIS 6 21.790 14.586 22.143
32 HA HIS 6 HA HIS 6 20.074 16.911 21.392
33 HB2 HIS 6 HB2 HIS 6 22.374 17.596 21.609
34 HB3 HIS 6 HB1 HIS 6 22.940 16.277 20.608
35 HD2 HIS 6 HD2 HIS 6 22.064 16.331 17.912
36 HE1 HIS 6 HE1 HIS 6 21.903 20.566 17.862
37 HE2 HIS 6 HE2 HIS 6 21.934 18.465 16.417
38 H ASP 7 HN ASP 7 18.672 16.525 19.938
39 HA ASP 7 HA ASP 7 18.942 14.298 17.972
40 HB2 ASP 7 HB2 ASP 7 16.569 14.142 18.144
41 HB3 ASP 7 HB1 ASP 7 17.200 14.122 19.791
42 H SER 8 HN SER 8 18.835 17.643 18.363
43 HA SER 8 HA SER 8 18.744 18.653 15.777
44 HB2 SER 8 HB2 SER 8 16.491 19.515 15.576
45 HB3 SER 8 HB1 SER 8 16.412 17.767 15.701
46 HG SER 8 HG SER 8 14.891 18.604 17.070
47 H GLY 9 HN GLY 9 17.803 21.157 16.079
48 HA2 GLY 9 HA2 GLY 9 17.591 22.508 18.373
49 HA3 GLY 9 HA1 GLY 9 19.321 22.214 18.373
50 H PHE 10 HN PHE 10 17.702 22.674 15.311
51 HA PHE 10 HA PHE 10 19.365 25.071 14.829
52 HB2 PHE 10 HB2 PHE 10 18.895 24.262 12.398
53 HB3 PHE 10 HB1 PHE 10 19.996 23.362 13.418
54 HD1 PHE 10 HD1 PHE 10 16.406 23.360 12.283
55 HD2 PHE 10 HD2 PHE 10 19.724 21.051 13.791
56 HE1 PHE 10 HE1 PHE 10 15.077 21.273 12.056
57 HE2 PHE 10 HE2 PHE 10 18.405 18.975 13.502
58 HZ PHE 10 HZ PHE 10 16.069 19.089 12.686
59 H GLU 11 HN GLU 11 16.032 24.238 15.182
60 HA GLU 11 HA GLU 11 15.077 26.883 14.632
61 HB2 GLU 11 HB2 GLU 11 15.261 26.214 12.305
62 HB3 GLU 11 HB1 GLU 11 14.420 24.687 12.618
63 HG2 GLU 11 HG2 GLU 11 12.350 25.876 13.116
64 HG3 GLU 11 HG1 GLU 11 13.173 27.438 13.010
65 H VAL 12 HN VAL 12 13.950 23.452 14.527
66 HA VAL 12 HA VAL 12 12.281 23.698 16.914
67 HB VAL 12 HB VAL 12 11.945 21.816 15.378
68 HG11 VAL 12 HG11 VAL 12 13.582 19.983 15.156
69 HG12 VAL 12 HG12 VAL 12 14.237 21.495 14.509
70 HG13 VAL 12 HG13 VAL 12 14.763 20.907 16.094
71 HG21 VAL 12 HG21 VAL 12 11.902 20.015 17.003
72 HG22 VAL 12 HG22 VAL 12 13.102 20.832 18.017
73 HG23 VAL 12 HG23 VAL 12 11.482 21.535 17.813
74 H ARG 13 HN ARG 13 13.065 23.560 19.059
75 HA ARG 13 HA ARG 13 15.776 24.395 19.188
76 HB2 ARG 13 HB2 ARG 13 15.397 24.928 21.498
77 HB3 ARG 13 HB1 ARG 13 14.025 25.460 20.524
78 HG2 ARG 13 HG2 ARG 13 12.665 23.602 21.287
79 HG3 ARG 13 HG1 ARG 13 14.039 22.837 22.096
80 HD2 ARG 13 HD2 ARG 13 14.250 24.737 23.644
81 HD3 ARG 13 HD1 ARG 13 12.910 25.558 22.833
82 HE ARG 13 HE ARG 13 12.769 23.238 24.642
83 HH11 ARG 13 HH11 ARG 13 11.021 25.297 22.325
84 HH12 ARG 13 HH12 ARG 13 9.451 24.775 22.883
85 HH21 ARG 13 HH21 ARG 13 10.716 22.568 25.315
86 HH22 ARG 13 HH22 ARG 13 9.280 23.244 24.573
87 H HIS 14 HN HIS 14 14.524 21.419 19.330
88 HA HIS 14 HA HIS 14 16.124 19.431 19.929
89 HB2 HIS 14 HB2 HIS 14 15.624 20.916 22.525
90 HB3 HIS 14 HB1 HIS 14 15.486 19.188 22.512
91 HD1 HIS 14 HD1 HIS 14 17.483 18.661 24.026
92 HD2 HIS 14 HD2 HIS 14 18.427 20.897 20.613
93 HE1 HIS 14 HE1 HIS 14 20.014 18.708 23.874
94 H GLN 15 HN GLN 15 14.743 17.613 20.175
95 HA GLN 15 HA GLN 15 11.989 18.165 21.195
96 HB2 GLN 15 HB2 GLN 15 12.833 15.816 19.472
97 HB3 GLN 15 HB1 GLN 15 11.234 16.135 20.156
98 HG2 GLN 15 HG2 GLN 15 11.314 18.391 18.881
99 HG3 GLN 15 HG1 GLN 15 12.681 17.709 17.991
100 HE21 GLN 15 HE21 GLN 15 12.209 16.422 16.213
101 HE22 GLN 15 HE22 GLN 15 10.602 15.837 15.834
102 H LYS 16 HN LYS 16 15.089 16.595 21.641
103 HA LYS 16 HA LYS 16 14.169 15.041 23.934
104 HB2 LYS 16 HB2 LYS 16 15.979 14.163 22.579
105 HB3 LYS 16 HB1 LYS 16 16.935 15.627 22.797
106 HG2 LYS 16 HG2 LYS 16 17.630 13.635 24.194
107 HG3 LYS 16 HG1 LYS 16 17.372 15.129 25.094
108 HD2 LYS 16 HD2 LYS 16 15.148 14.343 25.830
109 HD3 LYS 16 HD1 LYS 16 15.363 12.841 24.903
110 HE2 LYS 16 HE2 LYS 16 17.200 12.178 26.328
111 HE3 LYS 16 HE1 LYS 16 17.244 13.772 27.110
112 HZ1 LYS 16 HZ1 LYS 16 16.126 12.156 28.469
113 HZ2 LYS 16 HZ2 LYS 16 15.055 13.360 27.985
114 HZ3 LYS 16 HZ3 LYS 16 15.009 11.848 27.250
115 HN1 NH2 17 H2 NH2 17 14.084 17.913 26.026
116 HN2 NH2 17 H1 NH2 17 13.149 16.687 25.190
117 H1 ACE 0 H1 ACE 0 28.972 12.601 13.389
118 H2 ACE 0 H2 ACE 0 30.225 11.535 14.067
119 H3 ACE 0 H3 ACE 0 28.513 11.279 14.482
120 H ASP 1 HN ASP 1 28.194 14.330 14.626
121 HA ASP 1 HA ASP 1 28.714 14.538 17.428
122 HB2 ASP 1 HB2 ASP 1 30.904 15.267 15.970
123 HB3 ASP 1 HB1 ASP 1 30.084 16.808 16.109
124 H ALA 2 HN ALA 2 28.215 16.847 18.178
125 HA ALA 2 HA ALA 2 26.545 18.556 16.538
126 HB1 ALA 2 HB1 ALA 2 24.663 18.569 18.153
127 HB2 ALA 2 HB2 ALA 2 24.820 17.024 17.292
128 HB3 ALA 2 HB3 ALA 2 25.368 17.167 18.975
129 H GLU 3 HN GLU 3 28.619 17.891 19.195
130 HA GLU 3 HA GLU 3 28.083 19.926 21.018
131 HB2 GLU 3 HB2 GLU 3 29.417 17.741 21.148
132 HB3 GLU 3 HB1 GLU 3 30.793 18.637 20.527
133 HG2 GLU 3 HG2 GLU 3 29.205 19.373 23.031
134 HG3 GLU 3 HG1 GLU 3 30.599 18.302 23.055
135 H PHE 4 HN PHE 4 29.847 20.133 17.976
136 HA PHE 4 HA PHE 4 31.305 22.508 18.248
137 HB2 PHE 4 HB2 PHE 4 30.773 22.781 15.796
138 HB3 PHE 4 HB1 PHE 4 31.491 21.256 16.254
139 HD1 PHE 4 HD1 PHE 4 28.163 22.834 15.409
140 HD2 PHE 4 HD2 PHE 4 30.479 19.205 15.579
141 HE1 PHE 4 HE1 PHE 4 26.313 21.580 14.357
142 HE2 PHE 4 HE2 PHE 4 28.645 17.977 14.503
143 HZ PHE 4 HZ PHE 4 26.549 19.153 13.877
144 H GLY 5 HN GLY 5 27.813 22.036 18.050
145 HA2 GLY 5 HA2 GLY 5 27.324 24.969 18.254
146 HA3 GLY 5 HA1 GLY 5 26.362 23.866 17.255
147 H HIS 6 HN HIS 6 27.202 22.210 20.087
148 HA HIS 6 HA HIS 6 24.560 22.847 21.327
149 HB2 HIS 6 HB2 HIS 6 24.405 20.733 20.183
150 HB3 HIS 6 HB1 HIS 6 25.935 20.187 20.862
151 HD2 HIS 6 HD2 HIS 6 26.035 19.385 23.388
152 HE1 HIS 6 HE1 HIS 6 21.888 19.557 24.222
153 HE2 HIS 6 HE2 HIS 6 24.144 18.778 25.086
154 H ASP 7 HN ASP 7 24.508 23.239 23.411
155 HA ASP 7 HA ASP 7 26.311 21.705 25.135
156 HB2 ASP 7 HB2 ASP 7 26.649 23.406 26.740
157 HB3 ASP 7 HB1 ASP 7 27.161 24.058 25.189
158 H SER 8 HN SER 8 23.221 23.284 24.509
159 HA SER 8 HA SER 8 21.771 21.294 26.109
160 HB2 SER 8 HB2 SER 8 21.588 24.284 26.629
161 HB3 SER 8 HB1 SER 8 20.456 23.091 27.272
162 HG SER 8 HG SER 8 22.377 23.818 28.567
163 H GLY 9 HN GLY 9 19.263 22.772 25.902
164 HA2 GLY 9 HA2 GLY 9 18.442 24.031 23.751
165 HA3 GLY 9 HA1 GLY 9 18.703 22.454 23.020
166 H PHE 10 HN PHE 10 17.836 21.400 25.879
167 HA PHE 10 HA PHE 10 15.412 20.352 25.085
168 HB2 PHE 10 HB2 PHE 10 15.244 19.934 27.706
169 HB3 PHE 10 HB1 PHE 10 16.408 19.110 26.696
170 HD1 PHE 10 HD1 PHE 10 16.049 21.823 29.234
171 HD2 PHE 10 HD2 PHE 10 18.776 19.453 26.876
172 HE1 PHE 10 HE1 PHE 10 17.954 22.687 30.560
173 HE2 PHE 10 HE2 PHE 10 20.671 20.314 28.216
174 HZ PHE 10 HZ PHE 10 20.272 21.932 30.055
175 H GLU 11 HN GLU 11 15.848 23.228 27.217
176 HA GLU 11 HA GLU 11 13.025 23.967 26.799
177 HB2 GLU 11 HB2 GLU 11 12.956 22.423 28.700
178 HB3 GLU 11 HB1 GLU 11 14.195 23.356 29.540
179 HG2 GLU 11 HG2 GLU 11 12.670 25.302 29.654
180 HG3 GLU 11 HG1 GLU 11 11.464 24.430 28.700
181 H VAL 12 HN VAL 12 16.132 24.794 28.514
182 HA VAL 12 HA VAL 12 15.938 27.538 27.475
183 HB VAL 12 HB VAL 12 17.448 27.041 29.367
184 HG11 VAL 12 HG11 VAL 12 19.547 25.851 29.094
185 HG12 VAL 12 HG12 VAL 12 18.215 24.748 28.714
186 HG13 VAL 12 HG13 VAL 12 19.181 25.469 27.408
187 HG21 VAL 12 HG21 VAL 12 19.357 28.313 28.509
188 HG22 VAL 12 HG22 VAL 12 18.892 27.941 26.838
189 HG23 VAL 12 HG23 VAL 12 17.838 28.945 27.849
190 H ARG 13 HN ARG 13 16.299 28.015 25.348
191 HA ARG 13 HA ARG 13 16.366 25.904 23.376
192 HB2 ARG 13 HB2 ARG 13 16.539 28.934 23.293
193 HB3 ARG 13 HB1 ARG 13 16.604 27.952 21.837
194 HG2 ARG 13 HG2 ARG 13 14.381 28.846 22.163
195 HG3 ARG 13 HG1 ARG 13 14.380 27.098 22.191
196 HD2 ARG 13 HD2 ARG 13 13.997 27.047 24.568
197 HD3 ARG 13 HD1 ARG 13 14.302 28.788 24.714
198 HE ARG 13 HE ARG 13 12.275 29.010 23.135
199 HH11 ARG 13 HH11 ARG 13 12.444 26.498 25.682
200 HH12 ARG 13 HH12 ARG 13 10.709 26.477 25.882
201 HH21 ARG 13 HH21 ARG 13 10.058 28.952 23.508
202 HH22 ARG 13 HH22 ARG 13 9.387 27.837 24.676
203 H HIS 14 HN HIS 14 18.122 26.248 21.419
204 HA HIS 14 HA HIS 14 20.724 25.713 22.499
205 HB2 HIS 14 HB2 HIS 14 19.827 26.406 19.677
206 HB3 HIS 14 HB1 HIS 14 21.458 26.593 20.135
207 HD1 HIS 14 HD1 HIS 14 22.672 24.762 18.938
208 HD2 HIS 14 HD2 HIS 14 19.462 23.478 21.310
209 HE1 HIS 14 HE1 HIS 14 22.890 22.240 19.127
210 H GLN 15 HN GLN 15 22.105 26.986 23.337
211 HA GLN 15 HA GLN 15 21.957 29.880 23.235
212 HB2 GLN 15 HB2 GLN 15 24.008 27.972 24.459
213 HB3 GLN 15 HB1 GLN 15 23.910 29.700 24.730
214 HG2 GLN 15 HG2 GLN 15 22.830 29.053 26.597
215 HG3 GLN 15 HG1 GLN 15 21.425 29.135 25.551
216 HE21 GLN 15 HE21 GLN 15 21.756 27.606 28.024
217 HE22 GLN 15 HE22 GLN 15 21.559 25.920 27.607
218 H LYS 16 HN LYS 16 23.004 27.643 21.001
219 HA LYS 16 HA LYS 16 25.261 29.176 19.904
220 HB2 LYS 16 HB2 LYS 16 26.012 27.874 21.941
221 HB3 LYS 16 HB1 LYS 16 25.521 26.396 21.120
222 HG2 LYS 16 HG2 LYS 16 27.258 26.778 19.395
223 HG3 LYS 16 HG1 LYS 16 27.629 28.354 20.102
224 HD2 LYS 16 HD2 LYS 16 29.305 26.741 20.811
225 HD3 LYS 16 HD1 LYS 16 28.329 27.231 22.207
226 HE2 LYS 16 HE2 LYS 16 26.934 25.108 21.798
227 HE3 LYS 16 HE1 LYS 16 28.184 24.627 20.637
228 HZ1 LYS 16 HZ1 LYS 16 28.544 23.681 22.797
229 HZ2 LYS 16 HZ2 LYS 16 29.791 24.741 22.408
230 HZ3 LYS 16 HZ3 LYS 16 28.601 25.207 23.501
231 HN1 NH2 17 H2 NH2 17 25.068 27.098 16.955
232 HN2 NH2 17 H1 NH2 17 26.162 28.075 17.916
Start of MODEL 13
1 H1 ACE 0 H1 ACE 0 32.353 15.163 22.603
2 H2 ACE 0 H2 ACE 0 33.108 14.496 24.066
3 H3 ACE 0 H3 ACE 0 33.213 13.612 22.529
4 H ASP 1 HN ASP 1 30.248 14.798 22.406
5 HA ASP 1 HA ASP 1 28.572 13.157 21.908
6 HB2 ASP 1 HB2 ASP 1 29.442 11.359 23.349
7 HB3 ASP 1 HB1 ASP 1 28.891 12.258 24.779
8 H ALA 2 HN ALA 2 26.512 13.787 21.995
9 HA ALA 2 HA ALA 2 25.246 14.916 24.284
10 HB1 ALA 2 HB1 ALA 2 24.516 17.044 23.331
11 HB2 ALA 2 HB2 ALA 2 26.279 17.002 23.502
12 HB3 ALA 2 HB3 ALA 2 25.533 16.785 21.910
13 H GLU 3 HN GLU 3 25.206 13.313 21.274
14 HA GLU 3 HA GLU 3 22.700 14.028 20.250
15 HB2 GLU 3 HB2 GLU 3 24.130 11.433 19.651
16 HB3 GLU 3 HB1 GLU 3 22.940 12.282 18.670
17 HG2 GLU 3 HG2 GLU 3 24.819 12.932 17.565
18 HG3 GLU 3 HG1 GLU 3 24.704 14.258 18.720
19 H PHE 4 HN PHE 4 23.239 12.007 22.925
20 HA PHE 4 HA PHE 4 21.090 10.188 22.854
21 HB2 PHE 4 HB2 PHE 4 21.191 10.568 25.399
22 HB3 PHE 4 HB1 PHE 4 22.607 9.945 24.580
23 HD1 PHE 4 HD1 PHE 4 21.177 13.152 25.957
24 HD2 PHE 4 HD2 PHE 4 24.700 10.987 24.791
25 HE1 PHE 4 HE1 PHE 4 22.572 14.900 26.981
26 HE2 PHE 4 HE2 PHE 4 26.117 12.733 25.852
27 HZ PHE 4 HZ PHE 4 25.055 14.685 26.957
28 H GLY 5 HN GLY 5 21.096 13.689 23.420
29 HA2 GLY 5 HA2 GLY 5 18.106 13.687 23.269
30 HA3 GLY 5 HA1 GLY 5 19.045 14.856 24.233
31 H HIS 6 HN HIS 6 21.197 14.748 21.952
32 HA HIS 6 HA HIS 6 20.017 17.047 20.679
33 HB2 HIS 6 HB2 HIS 6 22.229 17.294 21.597
34 HB3 HIS 6 HB1 HIS 6 22.869 16.054 20.536
35 HD2 HIS 6 HD2 HIS 6 22.909 16.618 17.821
36 HE1 HIS 6 HE1 HIS 6 22.948 20.820 18.370
37 HE2 HIS 6 HE2 HIS 6 23.341 18.933 16.719
38 H ASP 7 HN ASP 7 18.547 16.448 19.200
39 HA ASP 7 HA ASP 7 19.416 15.102 16.741
40 HB2 ASP 7 HB2 ASP 7 17.292 15.828 15.834
41 HB3 ASP 7 HB1 ASP 7 17.098 14.923 17.330
42 H SER 8 HN SER 8 18.154 18.452 17.183
43 HA SER 8 HA SER 8 20.737 19.592 16.466
44 HB2 SER 8 HB2 SER 8 19.853 20.945 14.622
45 HB3 SER 8 HB1 SER 8 19.803 19.213 14.266
46 HG SER 8 HG SER 8 17.890 20.124 13.649
47 H GLY 9 HN GLY 9 17.242 20.539 16.798
48 HA2 GLY 9 HA2 GLY 9 16.241 21.688 18.475
49 HA3 GLY 9 HA1 GLY 9 17.783 21.776 19.350
50 H PHE 10 HN PHE 10 17.327 23.056 16.044
51 HA PHE 10 HA PHE 10 18.823 25.341 16.674
52 HB2 PHE 10 HB2 PHE 10 18.156 26.016 14.293
53 HB3 PHE 10 HB1 PHE 10 19.061 24.550 14.541
54 HD1 PHE 10 HD1 PHE 10 15.499 25.713 14.110
55 HD2 PHE 10 HD2 PHE 10 18.374 22.555 13.558
56 HE1 PHE 10 HE1 PHE 10 13.768 24.331 12.994
57 HE2 PHE 10 HE2 PHE 10 16.642 21.188 12.417
58 HZ PHE 10 HZ PHE 10 14.343 22.055 12.161
59 H GLU 11 HN GLU 11 15.315 25.091 16.892
60 HA GLU 11 HA GLU 11 15.097 27.849 17.755
61 HB2 GLU 11 HB2 GLU 11 15.155 28.283 15.368
62 HB3 GLU 11 HB1 GLU 11 13.896 27.081 15.060
63 HG2 GLU 11 HG2 GLU 11 12.243 28.404 16.220
64 HG3 GLU 11 HG1 GLU 11 13.469 29.519 16.838
65 H VAL 12 HN VAL 12 13.181 25.199 16.253
66 HA VAL 12 HA VAL 12 11.634 24.773 18.697
67 HB VAL 12 HB VAL 12 10.725 23.890 16.628
68 HG11 VAL 12 HG11 VAL 12 11.723 22.099 15.334
69 HG12 VAL 12 HG12 VAL 12 12.852 23.463 15.367
70 HG13 VAL 12 HG13 VAL 12 13.123 22.045 16.408
71 HG21 VAL 12 HG21 VAL 12 10.259 21.623 17.334
72 HG22 VAL 12 HG22 VAL 12 11.660 21.632 18.425
73 HG23 VAL 12 HG23 VAL 12 10.278 22.704 18.736
74 H ARG 13 HN ARG 13 12.528 23.941 20.497
75 HA ARG 13 HA ARG 13 15.342 23.488 20.735
76 HB2 ARG 13 HB2 ARG 13 14.739 22.859 23.053
77 HB3 ARG 13 HB1 ARG 13 14.116 24.413 22.534
78 HG2 ARG 13 HG2 ARG 13 12.505 23.293 23.913
79 HG3 ARG 13 HG1 ARG 13 11.853 23.488 22.289
80 HD2 ARG 13 HD2 ARG 13 12.260 21.136 21.792
81 HD3 ARG 13 HD1 ARG 13 13.109 20.910 23.326
82 HE ARG 13 HE ARG 13 10.262 20.924 22.807
83 HH11 ARG 13 HH11 ARG 13 12.638 21.502 25.409
84 HH12 ARG 13 HH12 ARG 13 11.501 21.067 26.665
85 HH21 ARG 13 HH21 ARG 13 8.884 20.302 24.476
86 HH22 ARG 13 HH22 ARG 13 9.401 20.396 26.142
87 H HIS 14 HN HIS 14 16.034 21.341 22.037
88 HA HIS 14 HA HIS 14 16.351 19.221 20.352
89 HB2 HIS 14 HB2 HIS 14 16.012 19.269 23.366
90 HB3 HIS 14 HB1 HIS 14 16.383 17.795 22.498
91 HD1 HIS 14 HD1 HIS 14 18.575 17.498 23.850
92 HD2 HIS 14 HD2 HIS 14 18.412 20.858 21.346
93 HE1 HIS 14 HE1 HIS 14 20.973 18.267 23.532
94 H GLN 15 HN GLN 15 15.260 17.433 19.669
95 HA GLN 15 HA GLN 15 12.767 16.584 21.024
96 HB2 GLN 15 HB2 GLN 15 13.066 17.113 18.045
97 HB3 GLN 15 HB1 GLN 15 11.750 16.183 18.762
98 HG2 GLN 15 HG2 GLN 15 11.006 18.108 20.066
99 HG3 GLN 15 HG1 GLN 15 12.321 19.083 19.420
100 HE21 GLN 15 HE21 GLN 15 12.401 18.996 16.802
101 HE22 GLN 15 HE22 GLN 15 10.848 19.321 16.075
102 H LYS 16 HN LYS 16 12.256 14.447 20.725
103 HA LYS 16 HA LYS 16 13.745 12.494 19.297
104 HB2 LYS 16 HB2 LYS 16 14.768 11.316 21.217
105 HB3 LYS 16 HB1 LYS 16 15.537 12.856 20.887
106 HG2 LYS 16 HG2 LYS 16 14.631 13.893 22.785
107 HG3 LYS 16 HG1 LYS 16 13.334 12.701 22.966
108 HD2 LYS 16 HD2 LYS 16 14.967 10.980 23.618
109 HD3 LYS 16 HD1 LYS 16 16.295 12.154 23.446
110 HE2 LYS 16 HE2 LYS 16 15.372 13.540 25.209
111 HE3 LYS 16 HE1 LYS 16 13.895 12.562 25.274
112 HZ1 LYS 16 HZ1 LYS 16 15.384 12.021 27.054
113 HZ2 LYS 16 HZ2 LYS 16 15.194 10.706 26.023
114 HZ3 LYS 16 HZ3 LYS 16 16.603 11.623 25.966
115 HN1 NH2 17 H2 NH2 17 10.171 12.009 20.902
116 HN2 NH2 17 H1 NH2 17 10.947 13.538 20.558
117 H1 ACE 0 H1 ACE 0 29.454 10.755 16.615
118 H2 ACE 0 H2 ACE 0 31.212 10.639 16.831
119 H3 ACE 0 H3 ACE 0 30.118 9.814 17.972
120 H ASP 1 HN ASP 1 28.980 12.897 16.960
121 HA ASP 1 HA ASP 1 29.266 14.036 19.550
122 HB2 ASP 1 HB2 ASP 1 31.617 14.284 18.089
123 HB3 ASP 1 HB1 ASP 1 30.794 15.782 17.708
124 H ALA 2 HN ALA 2 28.921 16.474 19.414
125 HA ALA 2 HA ALA 2 27.257 17.665 17.386
126 HB1 ALA 2 HB1 ALA 2 25.326 17.885 19.090
127 HB2 ALA 2 HB2 ALA 2 25.485 16.361 18.186
128 HB3 ALA 2 HB3 ALA 2 26.036 16.454 19.866
129 H GLU 3 HN GLU 3 29.060 17.629 20.351
130 HA GLU 3 HA GLU 3 28.394 20.100 21.519
131 HB2 GLU 3 HB2 GLU 3 30.871 18.381 21.752
132 HB3 GLU 3 HB1 GLU 3 30.477 19.751 22.800
133 HG2 GLU 3 HG2 GLU 3 28.318 18.632 23.413
134 HG3 GLU 3 HG1 GLU 3 28.821 17.204 22.504
135 H PHE 4 HN PHE 4 30.263 19.622 18.642
136 HA PHE 4 HA PHE 4 31.875 21.981 18.639
137 HB2 PHE 4 HB2 PHE 4 31.424 21.883 16.130
138 HB3 PHE 4 HB1 PHE 4 32.181 20.495 16.828
139 HD1 PHE 4 HD1 PHE 4 29.082 21.748 15.277
140 HD2 PHE 4 HD2 PHE 4 31.059 18.312 16.974
141 HE1 PHE 4 HE1 PHE 4 27.389 20.255 14.247
142 HE2 PHE 4 HE2 PHE 4 29.385 16.828 15.901
143 HZ PHE 4 HZ PHE 4 27.537 17.797 14.562
144 H GLY 5 HN GLY 5 28.432 21.408 18.155
145 HA2 GLY 5 HA2 GLY 5 27.858 24.299 18.360
146 HA3 GLY 5 HA1 GLY 5 27.099 23.332 17.071
147 H HIS 6 HN HIS 6 27.838 22.836 20.562
148 HA HIS 6 HA HIS 6 25.108 22.931 21.372
149 HB2 HIS 6 HB2 HIS 6 24.909 20.664 20.484
150 HB3 HIS 6 HB1 HIS 6 26.405 20.183 21.221
151 HD2 HIS 6 HD2 HIS 6 26.498 19.858 23.923
152 HE1 HIS 6 HE1 HIS 6 22.304 19.652 24.477
153 HE2 HIS 6 HE2 HIS 6 24.567 19.256 25.565
154 H ASP 7 HN ASP 7 24.951 23.497 23.370
155 HA ASP 7 HA ASP 7 26.786 22.351 25.372
156 HB2 ASP 7 HB2 ASP 7 26.769 24.346 26.706
157 HB3 ASP 7 HB1 ASP 7 27.434 24.748 25.126
158 H SER 8 HN SER 8 23.622 23.559 24.371
159 HA SER 8 HA SER 8 22.214 21.753 26.122
160 HB2 SER 8 HB2 SER 8 20.934 23.445 27.337
161 HB3 SER 8 HB1 SER 8 22.656 23.524 27.733
162 HG SER 8 HG SER 8 21.866 25.588 27.421
163 H GLY 9 HN GLY 9 20.078 24.231 25.535
164 HA2 GLY 9 HA2 GLY 9 18.617 24.645 23.788
165 HA3 GLY 9 HA1 GLY 9 19.472 23.483 22.752
166 H PHE 10 HN PHE 10 18.582 22.489 26.024
167 HA PHE 10 HA PHE 10 16.830 20.469 24.913
168 HB2 PHE 10 HB2 PHE 10 16.663 20.060 27.593
169 HB3 PHE 10 HB1 PHE 10 17.758 19.311 26.467
170 HD1 PHE 10 HD1 PHE 10 17.580 22.263 28.749
171 HD2 PHE 10 HD2 PHE 10 20.056 19.331 26.805
172 HE1 PHE 10 HE1 PHE 10 19.497 22.964 30.148
173 HE2 PHE 10 HE2 PHE 10 21.978 20.025 28.209
174 HZ PHE 10 HZ PHE 10 21.700 21.817 29.898
175 H GLU 11 HN GLU 11 16.151 22.785 27.688
176 HA GLU 11 HA GLU 11 13.330 22.753 26.805
177 HB2 GLU 11 HB2 GLU 11 12.669 23.651 28.797
178 HB3 GLU 11 HB1 GLU 11 13.844 22.420 29.208
179 HG2 GLU 11 HG2 GLU 11 14.333 25.439 29.229
180 HG3 GLU 11 HG1 GLU 11 13.967 24.447 30.625
181 H VAL 12 HN VAL 12 15.945 25.112 27.395
182 HA VAL 12 HA VAL 12 14.892 27.197 25.696
183 HB VAL 12 HB VAL 12 16.720 27.337 27.472
184 HG11 VAL 12 HG11 VAL 12 19.006 26.789 26.917
185 HG12 VAL 12 HG12 VAL 12 18.039 25.318 26.730
186 HG13 VAL 12 HG13 VAL 12 18.552 26.238 25.303
187 HG21 VAL 12 HG21 VAL 12 18.013 29.029 26.300
188 HG22 VAL 12 HG22 VAL 12 17.403 28.469 24.735
189 HG23 VAL 12 HG23 VAL 12 16.286 29.173 25.923
190 H ARG 13 HN ARG 13 15.942 27.611 23.471
191 HA ARG 13 HA ARG 13 16.523 25.067 22.020
192 HB2 ARG 13 HB2 ARG 13 16.214 26.360 19.976
193 HB3 ARG 13 HB1 ARG 13 14.771 26.271 20.957
194 HG2 ARG 13 HG2 ARG 13 16.592 28.708 21.057
195 HG3 ARG 13 HG1 ARG 13 15.401 28.478 19.786
196 HD2 ARG 13 HD2 ARG 13 13.639 28.194 21.636
197 HD3 ARG 13 HD1 ARG 13 14.858 28.841 22.742
198 HE ARG 13 HE ARG 13 14.674 30.939 21.779
199 HH11 ARG 13 HH11 ARG 13 12.737 28.647 19.831
200 HH12 ARG 13 HH12 ARG 13 11.957 29.929 18.939
201 HH21 ARG 13 HH21 ARG 13 13.629 32.536 20.562
202 HH22 ARG 13 HH22 ARG 13 12.486 32.088 19.316
203 H HIS 14 HN HIS 14 18.253 25.360 20.281
204 HA HIS 14 HA HIS 14 20.720 26.602 21.245
205 HB2 HIS 14 HB2 HIS 14 19.846 25.478 18.555
206 HB3 HIS 14 HB1 HIS 14 21.400 26.257 18.825
207 HD1 HIS 14 HD1 HIS 14 23.268 24.599 19.349
208 HD2 HIS 14 HD2 HIS 14 19.450 23.274 20.501
209 HE1 HIS 14 HE1 HIS 14 23.538 22.241 20.250
210 H GLN 15 HN GLN 15 21.002 28.726 21.214
211 HA GLN 15 HA GLN 15 19.153 30.422 19.618
212 HB2 GLN 15 HB2 GLN 15 20.664 30.788 22.223
213 HB3 GLN 15 HB1 GLN 15 19.897 32.128 21.362
214 HG2 GLN 15 HG2 GLN 15 17.716 30.971 21.419
215 HG3 GLN 15 HG1 GLN 15 18.445 29.611 22.265
216 HE21 GLN 15 HE21 GLN 15 19.742 30.387 24.386
217 HE22 GLN 15 HE22 GLN 15 18.775 31.429 25.406
218 H LYS 16 HN LYS 16 22.281 29.258 19.307
219 HA LYS 16 HA LYS 16 23.562 31.712 18.497
220 HB2 LYS 16 HB2 LYS 16 25.475 30.392 18.011
221 HB3 LYS 16 HB1 LYS 16 24.800 29.867 19.558
222 HG2 LYS 16 HG2 LYS 16 23.756 27.924 18.414
223 HG3 LYS 16 HG1 LYS 16 24.432 28.482 16.868
224 HD2 LYS 16 HD2 LYS 16 26.726 28.294 17.770
225 HD3 LYS 16 HD1 LYS 16 26.078 27.664 19.298
226 HE2 LYS 16 HE2 LYS 16 25.641 26.418 16.552
227 HE3 LYS 16 HE1 LYS 16 26.859 25.875 17.719
228 HZ1 LYS 16 HZ1 LYS 16 24.871 24.558 17.834
229 HZ2 LYS 16 HZ2 LYS 16 25.088 25.409 19.268
230 HZ3 LYS 16 HZ3 LYS 16 23.939 25.920 18.152
231 HN1 NH2 17 H2 NH2 17 23.598 31.612 14.938
232 HN2 NH2 17 H1 NH2 17 24.468 32.143 16.361
Start of MODEL 14
1 H1 ACE 0 H1 ACE 0 30.655 13.907 17.069
2 H2 ACE 0 H2 ACE 0 32.347 14.023 17.587
3 H3 ACE 0 H3 ACE 0 31.613 12.426 17.282
4 H ASP 1 HN ASP 1 29.956 15.083 18.938
5 HA ASP 1 HA ASP 1 29.614 13.430 21.296
6 HB2 ASP 1 HB2 ASP 1 31.858 14.746 21.517
7 HB3 ASP 1 HB1 ASP 1 30.847 16.175 21.710
8 H ALA 2 HN ALA 2 27.927 13.891 22.443
9 HA ALA 2 HA ALA 2 26.265 14.929 23.481
10 HB1 ALA 2 HB1 ALA 2 25.366 17.071 22.995
11 HB2 ALA 2 HB2 ALA 2 27.135 17.169 23.030
12 HB3 ALA 2 HB3 ALA 2 26.256 17.203 21.484
13 H GLU 3 HN GLU 3 26.156 13.889 20.185
14 HA GLU 3 HA GLU 3 23.427 14.252 19.601
15 HB2 GLU 3 HB2 GLU 3 25.186 12.004 18.596
16 HB3 GLU 3 HB1 GLU 3 23.667 12.564 17.909
17 HG2 GLU 3 HG2 GLU 3 24.887 13.844 16.548
18 HG3 GLU 3 HG1 GLU 3 25.115 14.920 17.921
19 H PHE 4 HN PHE 4 24.730 12.050 21.950
20 HA PHE 4 HA PHE 4 22.732 10.015 21.918
21 HB2 PHE 4 HB2 PHE 4 23.386 9.759 24.329
22 HB3 PHE 4 HB1 PHE 4 24.705 9.665 23.180
23 HD1 PHE 4 HD2 PHE 4 23.209 11.719 25.883
24 HD2 PHE 4 HD1 PHE 4 26.496 11.289 23.122
25 HE1 PHE 4 HE2 PHE 4 24.505 13.410 27.154
26 HE2 PHE 4 HE1 PHE 4 27.795 12.947 24.420
27 HZ PHE 4 HZ PHE 4 26.807 14.025 26.418
28 H GLY 5 HN GLY 5 22.776 13.294 23.307
29 HA2 GLY 5 HA2 GLY 5 19.919 13.013 24.147
30 HA3 GLY 5 HA1 GLY 5 21.130 14.055 24.932
31 H HIS 6 HN HIS 6 21.281 13.905 21.436
32 HA HIS 6 HA HIS 6 19.819 16.465 21.172
33 HB2 HIS 6 HB2 HIS 6 22.079 17.168 21.587
34 HB3 HIS 6 HB1 HIS 6 22.726 15.972 20.491
35 HD2 HIS 6 HD2 HIS 6 22.534 16.342 17.856
36 HE1 HIS 6 HE1 HIS 6 21.376 20.421 18.009
37 HE2 HIS 6 HE2 HIS 6 22.204 18.543 16.497
38 H ASP 7 HN ASP 7 18.848 16.822 19.422
39 HA ASP 7 HA ASP 7 18.554 14.760 17.347
40 HB2 ASP 7 HB2 ASP 7 16.480 16.128 16.875
41 HB3 ASP 7 HB1 ASP 7 16.533 15.314 18.424
42 H SER 8 HN SER 8 17.623 17.973 16.584
43 HA SER 8 HA SER 8 20.056 18.623 15.049
44 HB2 SER 8 HB2 SER 8 18.548 19.281 13.129
45 HB3 SER 8 HB1 SER 8 18.721 17.545 13.412
46 HG SER 8 HG SER 8 16.564 18.084 13.051
47 H GLY 9 HN GLY 9 16.704 19.786 15.860
48 HA2 GLY 9 HA2 GLY 9 16.238 21.401 17.418
49 HA3 GLY 9 HA1 GLY 9 17.902 22.016 17.370
50 H PHE 10 HN PHE 10 15.473 21.553 14.734
51 HA PHE 10 HA PHE 10 16.372 23.918 13.451
52 HB2 PHE 10 HB2 PHE 10 14.627 23.328 11.777
53 HB3 PHE 10 HB1 PHE 10 15.805 22.082 12.125
54 HD1 PHE 10 HD1 PHE 10 12.238 23.084 12.644
55 HD2 PHE 10 HD2 PHE 10 15.177 19.965 13.037
56 HE1 PHE 10 HE1 PHE 10 10.443 21.433 13.038
57 HE2 PHE 10 HE2 PHE 10 13.379 18.317 13.473
58 HZ PHE 10 HZ PHE 10 11.003 19.042 13.479
59 H GLU 11 HN GLU 11 13.564 23.453 15.564
60 HA GLU 11 HA GLU 11 13.151 26.297 15.685
61 HB2 GLU 11 HB2 GLU 11 11.834 25.866 13.633
62 HB3 GLU 11 HB1 GLU 11 10.877 24.643 14.482
63 HG2 GLU 11 HG2 GLU 11 9.996 26.334 16.021
64 HG3 GLU 11 HG1 GLU 11 11.088 27.561 15.365
65 H VAL 12 HN VAL 12 11.338 23.222 16.195
66 HA VAL 12 HA VAL 12 11.374 23.348 19.092
67 HB VAL 12 HB VAL 12 10.019 21.665 18.015
68 HG11 VAL 12 HG11 VAL 12 10.845 19.814 16.696
69 HG12 VAL 12 HG12 VAL 12 11.330 21.319 15.907
70 HG13 VAL 12 HG13 VAL 12 12.516 20.378 16.827
71 HG21 VAL 12 HG21 VAL 12 10.754 19.715 19.270
72 HG22 VAL 12 HG22 VAL 12 12.413 20.336 19.356
73 HG23 VAL 12 HG23 VAL 12 11.106 21.178 20.207
74 H ARG 13 HN ARG 13 13.187 23.381 20.309
75 HA ARG 13 HA ARG 13 15.752 23.351 18.873
76 HB2 ARG 13 HB2 ARG 13 14.979 24.201 21.693
77 HB3 ARG 13 HB1 ARG 13 16.591 24.373 20.981
78 HG2 ARG 13 HG2 ARG 13 14.031 25.710 19.995
79 HG3 ARG 13 HG1 ARG 13 15.372 26.473 20.826
80 HD2 ARG 13 HD2 ARG 13 16.836 25.631 18.835
81 HD3 ARG 13 HD1 ARG 13 15.297 25.271 18.026
82 HE ARG 13 HE ARG 13 15.253 27.934 19.018
83 HH11 ARG 13 HH11 ARG 13 16.704 26.007 16.386
84 HH12 ARG 13 HH12 ARG 13 16.845 27.391 15.328
85 HH21 ARG 13 HH21 ARG 13 15.435 29.660 17.626
86 HH22 ARG 13 HH22 ARG 13 16.145 29.463 16.040
87 H HIS 14 HN HIS 14 14.219 21.611 21.583
88 HA HIS 14 HA HIS 14 16.009 19.398 20.867
89 HB2 HIS 14 HB2 HIS 14 15.772 20.533 23.610
90 HB3 HIS 14 HB1 HIS 14 15.688 18.779 23.461
91 HD1 HIS 14 HD1 HIS 14 17.917 17.541 23.321
92 HD2 HIS 14 HD2 HIS 14 18.085 21.532 22.038
93 HE1 HIS 14 HE1 HIS 14 20.320 17.997 22.636
94 H GLN 15 HN GLN 15 14.900 17.927 20.096
95 HA GLN 15 HA GLN 15 12.045 17.508 20.584
96 HB2 GLN 15 HB2 GLN 15 14.075 16.083 18.804
97 HB3 GLN 15 HB1 GLN 15 12.322 15.818 18.830
98 HG2 GLN 15 HG2 GLN 15 11.913 18.118 18.118
99 HG3 GLN 15 HG1 GLN 15 13.625 18.489 18.128
100 HE21 GLN 15 HE21 GLN 15 15.034 17.418 16.513
101 HE22 GLN 15 HE22 GLN 15 14.324 16.916 14.992
102 H LYS 16 HN LYS 16 11.515 15.031 20.807
103 HA LYS 16 HA LYS 16 11.905 14.631 23.507
104 HB2 LYS 16 HB2 LYS 16 10.361 12.773 23.224
105 HB3 LYS 16 HB1 LYS 16 9.874 14.156 22.249
106 HG2 LYS 16 HG2 LYS 16 10.764 13.097 20.207
107 HG3 LYS 16 HG1 LYS 16 11.404 11.748 21.166
108 HD2 LYS 16 HD2 LYS 16 9.056 11.236 21.908
109 HD3 LYS 16 HD1 LYS 16 8.471 12.515 20.836
110 HE2 LYS 16 HE2 LYS 16 8.219 10.413 19.689
111 HE3 LYS 16 HE1 LYS 16 9.513 11.331 18.904
112 HZ1 LYS 16 HZ1 LYS 16 10.099 9.037 19.185
113 HZ2 LYS 16 HZ2 LYS 16 11.114 10.016 20.102
114 HZ3 LYS 16 HZ3 LYS 16 9.885 9.146 20.850
115 HN1 NH2 17 H2 NH2 17 15.005 12.421 22.577
116 HN2 NH2 17 H1 NH2 17 14.493 13.882 21.762
117 H1 ACE 0 H1 ACE 0 26.501 14.238 12.642
118 H2 ACE 0 H2 ACE 0 25.939 15.713 11.832
119 H3 ACE 0 H3 ACE 0 27.495 14.979 11.363
120 H ASP 1 HN ASP 1 27.550 14.477 14.515
121 HA ASP 1 HA ASP 1 28.479 15.327 16.346
122 HB2 ASP 1 HB2 ASP 1 30.305 16.051 14.804
123 HB3 ASP 1 HB1 ASP 1 29.563 17.641 14.706
124 H ALA 2 HN ALA 2 28.338 17.475 17.818
125 HA ALA 2 HA ALA 2 26.103 19.222 17.151
126 HB1 ALA 2 HB1 ALA 2 24.770 18.563 19.163
127 HB2 ALA 2 HB2 ALA 2 24.849 17.312 17.907
128 HB3 ALA 2 HB3 ALA 2 25.839 17.150 19.357
129 H GLU 3 HN GLU 3 28.579 18.209 19.557
130 HA GLU 3 HA GLU 3 28.070 20.332 21.347
131 HB2 GLU 3 HB2 GLU 3 29.096 18.161 21.898
132 HB3 GLU 3 HB1 GLU 3 30.596 18.673 21.115
133 HG2 GLU 3 HG2 GLU 3 30.994 20.350 22.769
134 HG3 GLU 3 HG1 GLU 3 29.320 20.318 23.327
135 H PHE 4 HN PHE 4 29.506 20.664 18.303
136 HA PHE 4 HA PHE 4 31.251 22.871 18.688
137 HB2 PHE 4 HB2 PHE 4 30.516 23.471 16.367
138 HB3 PHE 4 HB1 PHE 4 31.124 21.841 16.563
139 HD1 PHE 4 HD1 PHE 4 27.876 23.762 16.399
140 HD2 PHE 4 HD2 PHE 4 29.889 20.015 15.728
141 HE1 PHE 4 HE1 PHE 4 25.840 22.847 15.331
142 HE2 PHE 4 HE2 PHE 4 27.856 19.140 14.617
143 HZ PHE 4 HZ PHE 4 25.818 20.530 14.448
144 H GLY 5 HN GLY 5 27.776 22.621 19.155
145 HA2 GLY 5 HA2 GLY 5 27.781 25.366 20.190
146 HA3 GLY 5 HA1 GLY 5 26.599 25.000 18.923
147 H HIS 6 HN HIS 6 26.706 22.075 20.375
148 HA HIS 6 HA HIS 6 24.367 22.563 22.035
149 HB2 HIS 6 HB2 HIS 6 24.518 20.476 20.759
150 HB3 HIS 6 HB1 HIS 6 25.999 20.035 21.583
151 HD2 HIS 6 HD2 HIS 6 25.809 19.467 24.298
152 HE1 HIS 6 HE1 HIS 6 21.667 18.605 24.204
153 HE2 HIS 6 HE2 HIS 6 23.799 18.419 25.569
154 H ASP 7 HN ASP 7 24.744 23.709 23.798
155 HA ASP 7 HA ASP 7 26.510 22.523 25.876
156 HB2 ASP 7 HB2 ASP 7 25.891 24.366 27.258
157 HB3 ASP 7 HB1 ASP 7 26.402 25.031 25.709
158 H SER 8 HN SER 8 23.162 23.317 24.973
159 HA SER 8 HA SER 8 22.028 20.863 25.951
160 HB2 SER 8 HB2 SER 8 22.251 22.174 28.038
161 HB3 SER 8 HB1 SER 8 21.272 23.473 27.330
162 HG SER 8 HG SER 8 20.185 21.797 28.665
163 H GLY 9 HN GLY 9 19.592 23.104 26.055
164 HA2 GLY 9 HA2 GLY 9 18.955 24.509 24.096
165 HA3 GLY 9 HA1 GLY 9 19.062 23.062 23.115
166 H PHE 10 HN PHE 10 17.736 22.940 26.433
167 HA PHE 10 HA PHE 10 15.412 21.608 25.436
168 HB2 PHE 10 HB2 PHE 10 14.879 21.389 27.886
169 HB3 PHE 10 HB1 PHE 10 16.392 20.726 27.316
170 HD1 PHE 10 HD1 PHE 10 15.502 24.264 28.431
171 HD2 PHE 10 HD2 PHE 10 17.857 20.723 29.107
172 HE1 PHE 10 HE1 PHE 10 16.806 25.470 30.112
173 HE2 PHE 10 HE2 PHE 10 19.110 21.912 30.878
174 HZ PHE 10 HZ PHE 10 18.632 24.309 31.350
175 H GLU 11 HN GLU 11 15.778 24.964 25.822
176 HA GLU 11 HA GLU 11 13.005 25.557 25.413
177 HB2 GLU 11 HB2 GLU 11 12.804 25.047 27.804
178 HB3 GLU 11 HB1 GLU 11 14.140 26.137 28.189
179 HG2 GLU 11 HG2 GLU 11 12.776 28.054 27.359
180 HG3 GLU 11 HG1 GLU 11 11.458 26.937 26.976
181 H VAL 12 HN VAL 12 15.547 27.307 27.281
182 HA VAL 12 HA VAL 12 16.252 29.187 25.215
183 HB VAL 12 HB VAL 12 17.003 29.476 27.527
184 HG11 VAL 12 HG11 VAL 12 18.729 28.144 28.583
185 HG12 VAL 12 HG12 VAL 12 17.374 27.084 28.178
186 HG13 VAL 12 HG13 VAL 12 18.848 27.070 27.184
187 HG21 VAL 12 HG21 VAL 12 19.372 30.015 27.066
188 HG22 VAL 12 HG22 VAL 12 19.324 29.030 25.599
189 HG23 VAL 12 HG23 VAL 12 18.321 30.489 25.718
190 H ARG 13 HN ARG 13 17.338 28.787 23.334
191 HA ARG 13 HA ARG 13 17.732 26.050 22.528
192 HB2 ARG 13 HB2 ARG 13 17.986 26.824 20.400
193 HB3 ARG 13 HB1 ARG 13 16.893 27.995 21.122
194 HG2 ARG 13 HG2 ARG 13 19.805 28.401 20.387
195 HG3 ARG 13 HG1 ARG 13 18.378 29.087 19.646
196 HD2 ARG 13 HD2 ARG 13 17.898 30.319 21.785
197 HD3 ARG 13 HD1 ARG 13 19.400 29.681 22.458
198 HE ARG 13 HE ARG 13 20.584 31.236 21.290
199 HH11 ARG 13 HH11 ARG 13 17.377 31.039 19.724
200 HH12 ARG 13 HH12 ARG 13 17.755 32.316 18.587
201 HH21 ARG 13 HH21 ARG 13 20.990 32.895 19.816
202 HH22 ARG 13 HH22 ARG 13 19.776 33.350 18.638
203 H HIS 14 HN HIS 14 20.037 26.106 20.930
204 HA HIS 14 HA HIS 14 22.224 25.605 22.679
205 HB2 HIS 14 HB2 HIS 14 21.996 26.286 19.734
206 HB3 HIS 14 HB1 HIS 14 23.546 26.045 20.518
207 HD1 HIS 14 HD1 HIS 14 23.889 23.929 18.865
208 HD2 HIS 14 HD2 HIS 14 20.814 23.640 21.707
209 HE1 HIS 14 HE1 HIS 14 23.279 21.468 19.022
210 H GLN 15 HN GLN 15 23.295 26.943 23.884
211 HA GLN 15 HA GLN 15 23.314 29.854 23.448
212 HB2 GLN 15 HB2 GLN 15 24.194 28.025 25.716
213 HB3 GLN 15 HB1 GLN 15 24.499 29.761 25.711
214 HG2 GLN 15 HG2 GLN 15 22.144 30.287 25.679
215 HG3 GLN 15 HG1 GLN 15 21.704 28.610 25.384
216 HE21 GLN 15 HE21 GLN 15 21.556 27.149 27.095
217 HE22 GLN 15 HE22 GLN 15 21.701 27.661 28.768
218 H LYS 16 HN LYS 16 25.340 27.050 22.962
219 HA LYS 16 HA LYS 16 27.407 26.741 22.192
220 HB2 LYS 16 HB2 LYS 16 27.779 27.808 20.026
221 HB3 LYS 16 HB1 LYS 16 26.144 27.211 20.263
222 HG2 LYS 16 HG2 LYS 16 25.332 29.518 20.663
223 HG3 LYS 16 HG1 LYS 16 26.972 30.136 20.460
224 HD2 LYS 16 HD2 LYS 16 25.525 30.416 18.462
225 HD3 LYS 16 HD1 LYS 16 26.978 29.475 18.118
226 HE2 LYS 16 HE2 LYS 16 24.887 28.647 17.036
227 HE3 LYS 16 HE1 LYS 16 25.686 27.425 18.041
228 HZ1 LYS 16 HZ1 LYS 16 23.329 27.444 18.379
229 HZ2 LYS 16 HZ2 LYS 16 24.107 27.937 19.786
230 HZ3 LYS 16 HZ3 LYS 16 23.354 29.072 18.800
231 HN1 NH2 17 H2 NH2 17 29.136 29.206 24.400
232 HN2 NH2 17 H1 NH2 17 27.679 28.248 24.566
Start of MODEL 15
1 H1 ACE 0 H1 ACE 0 32.202 17.761 25.348
2 H2 ACE 0 H2 ACE 0 33.490 16.546 25.464
3 H3 ACE 0 H3 ACE 0 32.964 17.146 23.868
4 H ASP 1 HN ASP 1 30.088 17.121 24.887
5 HA ASP 1 HA ASP 1 29.419 14.470 23.971
6 HB2 ASP 1 HB2 ASP 1 29.990 14.114 26.429
7 HB3 ASP 1 HB1 ASP 1 28.651 15.183 26.833
8 H ALA 2 HN ALA 2 27.252 14.309 23.347
9 HA ALA 2 HA ALA 2 25.278 16.353 23.863
10 HB1 ALA 2 HB1 ALA 2 25.222 17.284 21.557
11 HB2 ALA 2 HB2 ALA 2 26.770 17.650 22.345
12 HB3 ALA 2 HB3 ALA 2 26.675 16.363 21.144
13 H GLU 3 HN GLU 3 26.433 13.919 21.499
14 HA GLU 3 HA GLU 3 23.953 13.899 20.160
15 HB2 GLU 3 HB2 GLU 3 26.487 12.270 19.865
16 HB3 GLU 3 HB1 GLU 3 25.115 12.158 18.744
17 HG2 GLU 3 HG2 GLU 3 25.272 14.513 18.174
18 HG3 GLU 3 HG1 GLU 3 26.510 14.785 19.404
19 H PHE 4 HN PHE 4 24.720 12.066 22.914
20 HA PHE 4 HA PHE 4 23.140 9.737 22.566
21 HB2 PHE 4 HB2 PHE 4 22.823 9.906 24.989
22 HB3 PHE 4 HB1 PHE 4 24.505 10.183 24.556
23 HD1 PHE 4 HD2 PHE 4 25.471 12.502 24.707
24 HD2 PHE 4 HD1 PHE 4 21.461 11.628 26.022
25 HE1 PHE 4 HE2 PHE 4 25.378 14.683 25.885
26 HE2 PHE 4 HE1 PHE 4 21.363 13.820 27.174
27 HZ PHE 4 HZ PHE 4 23.320 15.355 27.103
28 H GLY 5 HN GLY 5 22.267 13.150 23.183
29 HA2 GLY 5 HA2 GLY 5 19.368 12.522 22.837
30 HA3 GLY 5 HA1 GLY 5 20.017 13.580 24.110
31 H HIS 6 HN HIS 6 21.949 14.269 21.477
32 HA HIS 6 HA HIS 6 20.371 16.630 20.771
33 HB2 HIS 6 HB2 HIS 6 22.766 16.917 21.069
34 HB3 HIS 6 HB1 HIS 6 23.089 15.762 19.772
35 HD2 HIS 6 HD2 HIS 6 22.750 16.537 17.269
36 HE1 HIS 6 HE1 HIS 6 21.600 20.550 17.989
37 HE2 HIS 6 HE2 HIS 6 22.267 18.864 16.202
38 H ASP 7 HN ASP 7 18.618 15.963 19.908
39 HA ASP 7 HA ASP 7 18.394 14.448 17.442
40 HB2 ASP 7 HB2 ASP 7 16.068 15.062 17.617
41 HB3 ASP 7 HB1 ASP 7 16.631 14.528 19.189
42 H SER 8 HN SER 8 16.641 16.264 16.060
43 HA SER 8 HA SER 8 18.555 18.158 14.892
44 HB2 SER 8 HB2 SER 8 16.764 18.525 13.230
45 HB3 SER 8 HB1 SER 8 17.231 16.823 13.385
46 HG SER 8 HG SER 8 14.943 17.209 13.364
47 H GLY 9 HN GLY 9 17.466 18.447 17.680
48 HA2 GLY 9 HA2 GLY 9 15.888 20.879 17.727
49 HA3 GLY 9 HA1 GLY 9 16.610 20.002 19.098
50 H PHE 10 HN PHE 10 17.995 21.469 16.141
51 HA PHE 10 HA PHE 10 20.170 22.667 17.712
52 HB2 PHE 10 HB2 PHE 10 21.050 23.044 15.316
53 HB3 PHE 10 HB1 PHE 10 21.071 21.448 16.028
54 HD1 PHE 10 HD1 PHE 10 18.518 23.447 14.037
55 HD2 PHE 10 HD2 PHE 10 20.726 19.763 14.485
56 HE1 PHE 10 HE1 PHE 10 17.430 22.542 12.019
57 HE2 PHE 10 HE2 PHE 10 19.632 18.871 12.453
58 HZ PHE 10 HZ PHE 10 17.989 20.258 11.212
59 H GLU 11 HN GLU 11 17.214 23.811 16.415
60 HA GLU 11 HA GLU 11 18.030 26.562 16.994
61 HB2 GLU 11 HB2 GLU 11 18.500 26.382 14.571
62 HB3 GLU 11 HB1 GLU 11 16.839 25.833 14.281
63 HG2 GLU 11 HG2 GLU 11 16.000 28.013 15.213
64 HG3 GLU 11 HG1 GLU 11 17.672 28.529 15.452
65 H VAL 12 HN VAL 12 15.383 24.495 15.657
66 HA VAL 12 HA VAL 12 13.430 25.381 17.623
67 HB VAL 12 HB VAL 12 12.947 24.034 15.516
68 HG11 VAL 12 HG11 VAL 12 13.208 21.655 15.476
69 HG12 VAL 12 HG12 VAL 12 14.806 22.337 15.826
70 HG13 VAL 12 HG13 VAL 12 13.837 21.616 17.130
71 HG21 VAL 12 HG21 VAL 12 11.169 22.705 16.557
72 HG22 VAL 12 HG22 VAL 12 11.926 22.891 18.151
73 HG23 VAL 12 HG23 VAL 12 11.278 24.309 17.294
74 H ARG 13 HN ARG 13 13.234 24.528 19.772
75 HA ARG 13 HA ARG 13 15.711 23.705 20.972
76 HB2 ARG 13 HB2 ARG 13 14.460 23.667 23.052
77 HB3 ARG 13 HB1 ARG 13 14.128 25.103 22.117
78 HG2 ARG 13 HG2 ARG 13 12.066 24.529 22.971
79 HG3 ARG 13 HG1 ARG 13 11.953 23.941 21.321
80 HD2 ARG 13 HD2 ARG 13 12.092 21.678 21.996
81 HD3 ARG 13 HD1 ARG 13 12.886 22.089 23.523
82 HE ARG 13 HE ARG 13 10.274 23.236 23.426
83 HH11 ARG 13 HH11 ARG 13 11.850 20.086 23.980
84 HH12 ARG 13 HH12 ARG 13 10.460 19.433 24.811
85 HH21 ARG 13 HH21 ARG 13 8.521 22.347 24.523
86 HH22 ARG 13 HH22 ARG 13 8.611 20.719 25.157
87 H HIS 14 HN HIS 14 16.111 21.703 22.171
88 HA HIS 14 HA HIS 14 15.773 19.258 20.848
89 HB2 HIS 14 HB2 HIS 14 16.297 19.996 23.733
90 HB3 HIS 14 HB1 HIS 14 16.056 18.322 23.270
91 HD1 HIS 14 HD1 HIS 14 18.286 17.186 23.183
92 HD2 HIS 14 HD2 HIS 14 18.371 21.157 21.814
93 HE1 HIS 14 HE1 HIS 14 20.702 17.697 22.595
94 H GLN 15 HN GLN 15 13.988 18.215 20.370
95 HA GLN 15 HA GLN 15 11.527 19.247 21.405
96 HB2 GLN 15 HB2 GLN 15 12.063 17.075 19.361
97 HB3 GLN 15 HB1 GLN 15 10.547 17.969 19.555
98 HG2 GLN 15 HG2 GLN 15 11.752 20.082 18.974
99 HG3 GLN 15 HG1 GLN 15 13.234 19.151 18.696
100 HE21 GLN 15 HE21 GLN 15 12.433 16.952 17.254
101 HE22 GLN 15 HE22 GLN 15 11.760 17.479 15.727
102 H LYS 16 HN LYS 16 13.400 16.580 22.422
103 HA LYS 16 HA LYS 16 11.058 15.063 23.478
104 HB2 LYS 16 HB2 LYS 16 13.941 14.273 22.895
105 HB3 LYS 16 HB1 LYS 16 12.766 13.233 23.716
106 HG2 LYS 16 HG2 LYS 16 11.344 13.123 21.775
107 HG3 LYS 16 HG1 LYS 16 12.282 14.369 20.930
108 HD2 LYS 16 HD2 LYS 16 14.232 12.935 20.817
109 HD3 LYS 16 HD1 LYS 16 13.410 11.667 21.758
110 HE2 LYS 16 HE2 LYS 16 11.855 11.229 20.005
111 HE3 LYS 16 HE1 LYS 16 12.316 12.693 19.121
112 HZ1 LYS 16 HZ1 LYS 16 13.279 10.752 18.142
113 HZ2 LYS 16 HZ2 LYS 16 14.479 11.759 18.752
114 HZ3 LYS 16 HZ3 LYS 16 14.054 10.360 19.582
115 HN1 NH2 17 H2 NH2 17 11.814 15.834 26.812
116 HN2 NH2 17 H1 NH2 17 10.643 15.364 25.601
117 H1 ACE 0 H1 ACE 0 27.757 12.278 14.181
118 H2 ACE 0 H2 ACE 0 29.387 11.932 13.559
119 H3 ACE 0 H3 ACE 0 28.972 11.552 15.249
120 H ASP 1 HN ASP 1 27.456 14.460 14.548
121 HA ASP 1 HA ASP 1 29.453 15.921 16.072
122 HB2 ASP 1 HB2 ASP 1 29.979 16.032 13.488
123 HB3 ASP 1 HB1 ASP 1 28.651 17.187 13.442
124 H ALA 2 HN ALA 2 28.679 17.700 17.147
125 HA ALA 2 HA ALA 2 26.161 18.994 16.621
126 HB1 ALA 2 HB1 ALA 2 25.064 18.346 18.750
127 HB2 ALA 2 HB2 ALA 2 25.260 16.962 17.655
128 HB3 ALA 2 HB3 ALA 2 26.354 17.163 19.038
129 H GLU 3 HN GLU 3 28.915 18.454 18.851
130 HA GLU 3 HA GLU 3 28.362 20.518 20.684
131 HB2 GLU 3 HB2 GLU 3 30.800 18.917 19.977
132 HB3 GLU 3 HB1 GLU 3 30.940 20.210 21.149
133 HG2 GLU 3 HG2 GLU 3 28.840 18.056 21.492
134 HG3 GLU 3 HG1 GLU 3 30.502 17.827 22.023
135 H PHE 4 HN PHE 4 29.427 21.018 17.484
136 HA PHE 4 HA PHE 4 31.004 23.359 17.808
137 HB2 PHE 4 HB2 PHE 4 30.327 23.844 15.509
138 HB3 PHE 4 HB1 PHE 4 30.809 22.169 15.701
139 HD1 PHE 4 HD1 PHE 4 29.125 20.342 15.600
140 HD2 PHE 4 HD2 PHE 4 28.023 24.445 14.909
141 HE1 PHE 4 HE1 PHE 4 27.036 19.590 14.498
142 HE2 PHE 4 HE2 PHE 4 25.906 23.695 13.854
143 HZ PHE 4 HZ PHE 4 25.433 21.259 13.621
144 H GLY 5 HN GLY 5 27.559 22.793 18.281
145 HA2 GLY 5 HA2 GLY 5 27.276 25.556 19.244
146 HA3 GLY 5 HA1 GLY 5 26.172 25.029 17.972
147 H HIS 6 HN HIS 6 26.959 22.389 20.056
148 HA HIS 6 HA HIS 6 24.301 22.499 21.275
149 HB2 HIS 6 HB2 HIS 6 25.092 20.395 20.353
150 HB3 HIS 6 HB1 HIS 6 26.476 20.409 21.441
151 HD2 HIS 6 HD2 HIS 6 26.190 19.379 23.810
152 HE1 HIS 6 HE1 HIS 6 21.988 18.916 23.874
153 HE2 HIS 6 HE2 HIS 6 24.147 18.414 25.099
154 H ASP 7 HN ASP 7 24.030 21.958 23.509
155 HA ASP 7 HA ASP 7 25.612 23.080 25.606
156 HB2 ASP 7 HB2 ASP 7 24.324 25.149 25.874
157 HB3 ASP 7 HB1 ASP 7 25.260 25.134 24.397
158 H SER 8 HN SER 8 22.521 24.090 26.230
159 HA SER 8 HA SER 8 21.637 21.445 27.288
160 HB2 SER 8 HB2 SER 8 20.690 24.259 27.958
161 HB3 SER 8 HB1 SER 8 20.159 22.746 28.715
162 HG SER 8 HG SER 8 21.786 23.741 29.925
163 H GLY 9 HN GLY 9 19.977 24.385 26.039
164 HA2 GLY 9 HA2 GLY 9 18.663 24.736 24.244
165 HA3 GLY 9 HA1 GLY 9 19.301 23.224 23.569
166 H PHE 10 HN PHE 10 17.511 23.045 26.601
167 HA PHE 10 HA PHE 10 15.738 21.154 25.327
168 HB2 PHE 10 HB2 PHE 10 15.102 20.759 27.800
169 HB3 PHE 10 HB1 PHE 10 16.642 20.257 27.145
170 HD1 PHE 10 HD1 PHE 10 15.998 23.811 28.147
171 HD2 PHE 10 HD2 PHE 10 17.782 20.043 29.214
172 HE1 PHE 10 HE1 PHE 10 17.150 24.905 30.028
173 HE2 PHE 10 HE2 PHE 10 18.936 21.157 31.106
174 HZ PHE 10 HZ PHE 10 18.600 23.573 31.536
175 H GLU 11 HN GLU 11 15.157 24.438 26.370
176 HA GLU 11 HA GLU 11 12.671 24.321 25.035
177 HB2 GLU 11 HB2 GLU 11 11.065 24.900 26.619
178 HB3 GLU 11 HB1 GLU 11 11.815 23.425 27.184
179 HG2 GLU 11 HG2 GLU 11 12.252 26.238 28.274
180 HG3 GLU 11 HG1 GLU 11 11.335 24.940 29.026
181 H VAL 12 HN VAL 12 14.765 26.156 27.266
182 HA VAL 12 HA VAL 12 14.874 28.479 25.512
183 HB VAL 12 HB VAL 12 15.858 28.425 27.806
184 HG11 VAL 12 HG11 VAL 12 17.956 27.286 28.284
185 HG12 VAL 12 HG12 VAL 12 16.744 26.088 27.811
186 HG13 VAL 12 HG13 VAL 12 18.000 26.579 26.660
187 HG21 VAL 12 HG21 VAL 12 17.918 29.595 27.254
188 HG22 VAL 12 HG22 VAL 12 17.921 28.906 25.618
189 HG23 VAL 12 HG23 VAL 12 16.640 30.038 26.110
190 H ARG 13 HN ARG 13 16.077 28.590 23.568
191 HA ARG 13 HA ARG 13 16.481 26.029 22.213
192 HB2 ARG 13 HB2 ARG 13 16.775 28.931 21.360
193 HB3 ARG 13 HB1 ARG 13 17.157 27.585 20.305
194 HG2 ARG 13 HG2 ARG 13 14.996 28.397 19.774
195 HG3 ARG 13 HG1 ARG 13 14.878 26.747 20.388
196 HD2 ARG 13 HD2 ARG 13 13.894 27.483 22.439
197 HD3 ARG 13 HD1 ARG 13 14.321 29.174 22.120
198 HE ARG 13 HE ARG 13 12.804 29.044 20.134
199 HH11 ARG 13 HH11 ARG 13 12.090 26.962 22.958
200 HH12 ARG 13 HH12 ARG 13 10.387 26.892 22.568
201 HH21 ARG 13 HH21 ARG 13 10.638 28.920 19.711
202 HH22 ARG 13 HH22 ARG 13 9.570 28.004 20.745
203 H HIS 14 HN HIS 14 18.509 25.938 20.745
204 HA HIS 14 HA HIS 14 21.019 25.868 22.074
205 HB2 HIS 14 HB2 HIS 14 19.996 25.917 19.242
206 HB3 HIS 14 HB1 HIS 14 21.677 26.353 19.500
207 HD1 HIS 14 HD1 HIS 14 22.898 24.342 18.612
208 HD2 HIS 14 HD2 HIS 14 19.887 23.404 21.378
209 HE1 HIS 14 HE1 HIS 14 23.153 21.869 19.132
210 H GLN 15 HN GLN 15 22.410 27.409 22.616
211 HA GLN 15 HA GLN 15 21.903 30.244 21.834
212 HB2 GLN 15 HB2 GLN 15 23.367 29.153 24.278
213 HB3 GLN 15 HB1 GLN 15 22.950 30.829 23.915
214 HG2 GLN 15 HG2 GLN 15 20.478 30.059 23.994
215 HG3 GLN 15 HG1 GLN 15 21.078 28.532 24.631
216 HE21 GLN 15 HE21 GLN 15 22.246 31.876 25.400
217 HE22 GLN 15 HE22 GLN 15 21.828 31.775 27.103
218 H LYS 16 HN LYS 16 24.265 27.626 21.961
219 HA LYS 16 HA LYS 16 26.620 29.285 21.707
220 HB2 LYS 16 HB2 LYS 16 25.969 26.337 21.789
221 HB3 LYS 16 HB1 LYS 16 27.560 26.845 21.239
222 HG2 LYS 16 HG2 LYS 16 27.395 26.205 23.652
223 HG3 LYS 16 HG1 LYS 16 28.131 27.766 23.329
224 HD2 LYS 16 HD2 LYS 16 26.108 28.945 24.039
225 HD3 LYS 16 HD1 LYS 16 25.233 27.411 24.200
226 HE2 LYS 16 HE2 LYS 16 26.884 26.715 25.949
227 HE3 LYS 16 HE1 LYS 16 27.644 28.315 25.819
228 HZ1 LYS 16 HZ1 LYS 16 26.090 28.205 27.633
229 HZ2 LYS 16 HZ2 LYS 16 25.557 29.297 26.471
230 HZ3 LYS 16 HZ3 LYS 16 24.842 27.779 26.589
231 HN1 NH2 17 H2 NH2 17 26.960 29.636 18.242
232 HN2 NH2 17 H1 NH2 17 27.218 30.266 19.855
Start of MODEL 16
1 H1 ACE 0 H1 ACE 0 32.704 16.490 23.361
2 H2 ACE 0 H2 ACE 0 33.570 15.332 24.393
3 H3 ACE 0 H3 ACE 0 33.791 15.297 22.626
4 H ASP 1 HN ASP 1 30.578 15.919 23.728
5 HA ASP 1 HA ASP 1 29.476 13.552 22.554
6 HB2 ASP 1 HB2 ASP 1 28.598 12.498 24.544
7 HB3 ASP 1 HB1 ASP 1 30.336 12.450 24.553
8 H ALA 2 HN ALA 2 27.167 13.516 22.564
9 HA ALA 2 HA ALA 2 25.399 14.978 24.075
10 HB1 ALA 2 HB1 ALA 2 24.644 16.784 22.448
11 HB2 ALA 2 HB2 ALA 2 26.162 17.115 23.264
12 HB3 ALA 2 HB3 ALA 2 26.180 16.542 21.587
13 H GLU 3 HN GLU 3 26.099 13.532 20.944
14 HA GLU 3 HA GLU 3 23.878 14.050 19.548
15 HB2 GLU 3 HB2 GLU 3 25.568 11.540 19.356
16 HB3 GLU 3 HB1 GLU 3 24.395 12.068 18.153
17 HG2 GLU 3 HG2 GLU 3 26.440 12.816 17.308
18 HG3 GLU 3 HG1 GLU 3 25.675 14.260 17.962
19 H PHE 4 HN PHE 4 24.045 11.448 21.918
20 HA PHE 4 HA PHE 4 21.931 9.781 21.182
21 HB2 PHE 4 HB2 PHE 4 21.889 9.441 23.799
22 HB3 PHE 4 HB1 PHE 4 23.245 8.932 22.817
23 HD1 PHE 4 HD1 PHE 4 22.150 11.580 25.230
24 HD2 PHE 4 HD2 PHE 4 25.421 9.852 23.011
25 HE1 PHE 4 HE1 PHE 4 23.760 12.982 26.494
26 HE2 PHE 4 HE2 PHE 4 27.009 11.200 24.295
27 HZ PHE 4 HZ PHE 4 26.200 12.813 26.024
28 H GLY 5 HN GLY 5 21.767 12.835 23.047
29 HA2 GLY 5 HA2 GLY 5 18.783 12.606 23.118
30 HA3 GLY 5 HA1 GLY 5 19.786 13.431 24.330
31 H HIS 6 HN HIS 6 20.894 13.919 21.096
32 HA HIS 6 HA HIS 6 20.232 16.753 21.409
33 HB2 HIS 6 HB2 HIS 6 22.552 16.204 21.171
34 HB3 HIS 6 HB1 HIS 6 22.206 15.253 19.718
35 HD2 HIS 6 HD2 HIS 6 22.287 16.418 17.432
36 HE1 HIS 6 HE1 HIS 6 22.645 20.449 18.704
37 HE2 HIS 6 HE2 HIS 6 22.651 18.898 16.694
38 H ASP 7 HN ASP 7 19.244 18.022 20.054
39 HA ASP 7 HA ASP 7 19.156 17.354 17.261
40 HB2 ASP 7 HB2 ASP 7 16.915 16.672 18.458
41 HB3 ASP 7 HB1 ASP 7 16.527 18.388 18.289
42 H SER 8 HN SER 8 18.453 19.362 16.025
43 HA SER 8 HA SER 8 20.725 20.858 16.822
44 HB2 SER 8 HB2 SER 8 19.138 20.437 14.300
45 HB3 SER 8 HB1 SER 8 20.465 21.616 14.361
46 HG SER 8 HG SER 8 20.932 19.266 13.832
47 H GLY 9 HN GLY 9 17.422 21.896 17.049
48 HA2 GLY 9 HA2 GLY 9 17.204 23.678 18.558
49 HA3 GLY 9 HA1 GLY 9 18.602 24.484 17.877
50 H PHE 10 HN PHE 10 16.900 23.804 15.120
51 HA PHE 10 HA PHE 10 16.285 26.608 14.959
52 HB2 PHE 10 HB2 PHE 10 15.682 25.882 12.535
53 HB3 PHE 10 HB1 PHE 10 17.329 25.895 13.096
54 HD1 PHE 10 HD1 PHE 10 14.448 23.426 13.012
55 HD2 PHE 10 HD2 PHE 10 18.677 24.109 12.476
56 HE1 PHE 10 HE1 PHE 10 14.757 21.057 12.357
57 HE2 PHE 10 HE2 PHE 10 18.970 21.740 11.830
58 HZ PHE 10 HZ PHE 10 17.005 20.223 11.744
59 H GLU 11 HN GLU 11 14.176 23.943 15.642
60 HA GLU 11 HA GLU 11 11.862 25.591 15.888
61 HB2 GLU 11 HB2 GLU 11 11.767 25.469 13.431
62 HB3 GLU 11 HB1 GLU 11 11.880 23.703 13.480
63 HG2 GLU 11 HG2 GLU 11 9.717 23.533 14.577
64 HG3 GLU 11 HG1 GLU 11 9.666 25.279 14.851
65 H VAL 12 HN VAL 12 12.907 22.235 15.114
66 HA VAL 12 HA VAL 12 11.919 21.237 17.692
67 HB VAL 12 HB VAL 12 12.325 19.684 15.789
68 HG11 VAL 12 HG11 VAL 12 14.514 19.105 15.014
69 HG12 VAL 12 HG12 VAL 12 14.365 20.858 14.839
70 HG13 VAL 12 HG13 VAL 12 15.303 20.180 16.186
71 HG21 VAL 12 HG21 VAL 12 13.632 18.014 17.119
72 HG22 VAL 12 HG22 VAL 12 14.057 19.288 18.269
73 HG23 VAL 12 HG23 VAL 12 12.357 18.820 18.050
74 H ARG 13 HN ARG 13 12.967 21.618 19.578
75 HA ARG 13 HA ARG 13 15.650 22.909 19.476
76 HB2 ARG 13 HB2 ARG 13 13.497 23.038 21.602
77 HB3 ARG 13 HB1 ARG 13 15.190 23.483 21.874
78 HG2 ARG 13 HG2 ARG 13 14.426 25.545 21.259
79 HG3 ARG 13 HG1 ARG 13 14.862 24.933 19.675
80 HD2 ARG 13 HD2 ARG 13 12.467 24.269 19.317
81 HD3 ARG 13 HD1 ARG 13 12.071 25.040 20.866
82 HE ARG 13 HE ARG 13 13.537 26.886 19.294
83 HH11 ARG 13 HH11 ARG 13 10.348 25.307 19.148
84 HH12 ARG 13 HH12 ARG 13 9.600 26.677 18.361
85 HH21 ARG 13 HH21 ARG 13 12.534 28.602 18.217
86 HH22 ARG 13 HH22 ARG 13 10.837 28.507 17.806
87 H HIS 14 HN HIS 14 14.512 21.189 22.281
88 HA HIS 14 HA HIS 14 15.799 18.661 21.361
89 HB2 HIS 14 HB2 HIS 14 16.034 20.067 24.037
90 HB3 HIS 14 HB1 HIS 14 15.983 18.312 23.969
91 HD1 HIS 14 HD1 HIS 14 18.371 17.569 24.380
92 HD2 HIS 14 HD2 HIS 14 18.052 20.644 21.543
93 HE1 HIS 14 HE1 HIS 14 20.678 17.863 23.360
94 H GLN 15 HN GLN 15 14.519 16.871 21.655
95 HA GLN 15 HA GLN 15 11.910 17.038 23.021
96 HB2 GLN 15 HB2 GLN 15 12.278 16.536 20.024
97 HB3 GLN 15 HB1 GLN 15 10.880 15.982 20.900
98 HG2 GLN 15 HG2 GLN 15 11.709 18.908 20.732
99 HG3 GLN 15 HG1 GLN 15 10.519 18.129 19.704
100 HE21 GLN 15 HE21 GLN 15 10.977 19.696 22.734
101 HE22 GLN 15 HE22 GLN 15 9.397 19.342 23.405
102 H LYS 16 HN LYS 16 10.962 15.011 23.382
103 HA LYS 16 HA LYS 16 12.768 12.668 23.085
104 HB2 LYS 16 HB2 LYS 16 11.656 11.694 25.009
105 HB3 LYS 16 HB1 LYS 16 12.495 13.196 25.351
106 HG2 LYS 16 HG2 LYS 16 10.171 14.352 25.254
107 HG3 LYS 16 HG1 LYS 16 9.497 12.722 25.268
108 HD2 LYS 16 HD2 LYS 16 9.471 13.462 27.511
109 HD3 LYS 16 HD1 LYS 16 10.731 12.239 27.384
110 HE2 LYS 16 HE2 LYS 16 11.465 14.091 28.790
111 HE3 LYS 16 HE1 LYS 16 12.460 14.023 27.326
112 HZ1 LYS 16 HZ1 LYS 16 11.820 16.254 27.854
113 HZ2 LYS 16 HZ2 LYS 16 11.111 15.783 26.403
114 HZ3 LYS 16 HZ3 LYS 16 10.189 15.846 27.808
115 HN1 NH2 17 H2 NH2 17 8.839 11.902 22.082
116 HN2 NH2 17 H1 NH2 17 9.175 12.726 23.588
117 H1 ACE 0 H1 ACE 0 27.935 12.622 13.447
118 H2 ACE 0 H2 ACE 0 29.535 11.858 13.414
119 H3 ACE 0 H3 ACE 0 28.230 11.148 14.392
120 H ASP 1 HN ASP 1 27.896 14.428 14.670
121 HA ASP 1 HA ASP 1 29.037 14.607 17.322
122 HB2 ASP 1 HB2 ASP 1 30.996 14.940 15.725
123 HB3 ASP 1 HB1 ASP 1 30.202 16.397 15.159
124 H ALA 2 HN ALA 2 28.651 16.842 18.219
125 HA ALA 2 HA ALA 2 26.650 18.537 16.924
126 HB1 ALA 2 HB1 ALA 2 25.049 18.237 18.834
127 HB2 ALA 2 HB2 ALA 2 25.209 16.785 17.818
128 HB3 ALA 2 HB3 ALA 2 26.021 16.869 19.392
129 H GLU 3 HN GLU 3 28.848 17.845 19.644
130 HA GLU 3 HA GLU 3 28.147 20.116 21.189
131 HB2 GLU 3 HB2 GLU 3 28.987 18.009 22.059
132 HB3 GLU 3 HB1 GLU 3 30.585 18.324 21.378
133 HG2 GLU 3 HG2 GLU 3 31.078 19.956 22.973
134 HG3 GLU 3 HG1 GLU 3 29.394 20.426 23.180
135 H PHE 4 HN PHE 4 29.893 20.187 18.301
136 HA PHE 4 HA PHE 4 31.610 22.439 18.743
137 HB2 PHE 4 HB2 PHE 4 31.189 22.833 16.292
138 HB3 PHE 4 HB1 PHE 4 31.796 21.244 16.701
139 HD1 PHE 4 HD1 PHE 4 28.657 23.092 15.759
140 HD2 PHE 4 HD2 PHE 4 30.625 19.271 16.071
141 HE1 PHE 4 HE1 PHE 4 26.785 22.023 14.539
142 HE2 PHE 4 HE2 PHE 4 28.776 18.223 14.801
143 HZ PHE 4 HZ PHE 4 26.850 19.587 14.042
144 H GLY 5 HN GLY 5 28.110 22.105 18.513
145 HA2 GLY 5 HA2 GLY 5 27.721 25.039 18.865
146 HA3 GLY 5 HA1 GLY 5 26.812 24.097 17.665
147 H HIS 6 HN HIS 6 27.227 21.991 20.204
148 HA HIS 6 HA HIS 6 24.647 22.735 21.463
149 HB2 HIS 6 HB2 HIS 6 24.494 20.560 20.544
150 HB3 HIS 6 HB1 HIS 6 26.067 20.084 21.149
151 HD2 HIS 6 HD2 HIS 6 26.328 19.691 23.868
152 HE1 HIS 6 HE1 HIS 6 22.215 18.879 24.482
153 HE2 HIS 6 HE2 HIS 6 24.542 18.714 25.491
154 H ASP 7 HN ASP 7 24.685 23.614 23.316
155 HA ASP 7 HA ASP 7 26.697 22.871 25.379
156 HB2 ASP 7 HB2 ASP 7 26.046 24.898 26.556
157 HB3 ASP 7 HB1 ASP 7 26.686 25.283 24.977
158 H SER 8 HN SER 8 23.280 23.360 24.524
159 HA SER 8 HA SER 8 22.413 21.004 25.827
160 HB2 SER 8 HB2 SER 8 22.563 22.287 27.894
161 HB3 SER 8 HB1 SER 8 21.566 23.583 27.199
162 HG SER 8 HG SER 8 20.467 21.928 28.492
163 H GLY 9 HN GLY 9 20.605 24.109 25.449
164 HA2 GLY 9 HA2 GLY 9 19.152 24.764 23.821
165 HA3 GLY 9 HA1 GLY 9 19.491 23.303 22.855
166 H PHE 10 HN PHE 10 18.355 23.672 26.230
167 HA PHE 10 HA PHE 10 16.724 21.387 26.067
168 HB2 PHE 10 HB2 PHE 10 16.218 21.972 28.424
169 HB3 PHE 10 HB1 PHE 10 17.922 21.959 27.990
170 HD1 PHE 10 HD1 PHE 10 15.051 24.299 28.607
171 HD2 PHE 10 HD2 PHE 10 19.330 23.805 28.523
172 HE1 PHE 10 HE1 PHE 10 15.341 26.574 29.534
173 HE2 PHE 10 HE2 PHE 10 19.609 26.060 29.490
174 HZ PHE 10 HZ PHE 10 17.621 27.462 29.982
175 H GLU 11 HN GLU 11 15.796 24.777 25.696
176 HA GLU 11 HA GLU 11 13.098 24.089 24.888
177 HB2 GLU 11 HB2 GLU 11 12.795 24.107 27.339
178 HB3 GLU 11 HB1 GLU 11 13.512 25.723 27.430
179 HG2 GLU 11 HG2 GLU 11 11.629 26.560 25.962
180 HG3 GLU 11 HG1 GLU 11 10.924 24.940 26.016
181 H VAL 12 HN VAL 12 14.927 26.861 26.252
182 HA VAL 12 HA VAL 12 14.986 28.386 23.767
183 HB VAL 12 HB VAL 12 15.445 29.423 25.969
184 HG11 VAL 12 HG11 VAL 12 17.440 29.018 27.255
185 HG12 VAL 12 HG12 VAL 12 16.595 27.479 27.065
186 HG13 VAL 12 HG13 VAL 12 18.034 27.825 26.088
187 HG21 VAL 12 HG21 VAL 12 17.499 30.646 25.368
188 HG22 VAL 12 HG22 VAL 12 17.863 29.439 24.123
189 HG23 VAL 12 HG23 VAL 12 16.416 30.459 23.981
190 H ARG 13 HN ARG 13 16.381 27.918 22.033
191 HA ARG 13 HA ARG 13 17.713 25.348 22.001
192 HB2 ARG 13 HB2 ARG 13 18.419 25.964 19.737
193 HB3 ARG 13 HB1 ARG 13 16.701 26.086 20.024
194 HG2 ARG 13 HG2 ARG 13 17.427 27.888 18.614
195 HG3 ARG 13 HG1 ARG 13 16.819 28.526 20.134
196 HD2 ARG 13 HD2 ARG 13 19.075 28.987 20.909
197 HD3 ARG 13 HD1 ARG 13 19.778 28.115 19.532
198 HE ARG 13 HE ARG 13 18.059 30.137 18.551
199 HH11 ARG 13 HH11 ARG 13 21.247 29.884 20.143
200 HH12 ARG 13 HH12 ARG 13 21.827 31.358 19.406
201 HH21 ARG 13 HH21 ARG 13 18.860 32.002 17.654
202 HH22 ARG 13 HH22 ARG 13 20.492 32.539 17.993
203 H HIS 14 HN HIS 14 20.095 25.527 20.853
204 HA HIS 14 HA HIS 14 21.774 25.732 23.003
205 HB2 HIS 14 HB2 HIS 14 22.656 26.122 20.122
206 HB3 HIS 14 HB1 HIS 14 23.599 25.460 21.457
207 HD1 HIS 14 HD1 HIS 14 21.423 24.377 18.665
208 HD2 HIS 14 HD2 HIS 14 22.497 23.002 22.484
209 HE1 HIS 14 HE1 HIS 14 20.785 21.926 18.759
210 H GLN 15 HN GLN 15 22.906 27.300 24.043
211 HA GLN 15 HA GLN 15 22.342 30.070 23.173
212 HB2 GLN 15 HB2 GLN 15 23.127 28.972 25.899
213 HB3 GLN 15 HB1 GLN 15 22.619 30.620 25.509
214 HG2 GLN 15 HG2 GLN 15 20.406 29.731 24.738
215 HG3 GLN 15 HG1 GLN 15 20.906 28.110 25.252
216 HE21 GLN 15 HE21 GLN 15 20.522 31.458 26.544
217 HE22 GLN 15 HE22 GLN 15 19.963 30.940 28.120
218 H LYS 16 HN LYS 16 25.053 27.895 23.501
219 HA LYS 16 HA LYS 16 27.100 29.796 23.999
220 HB2 LYS 16 HB2 LYS 16 28.629 28.053 23.360
221 HB3 LYS 16 HB1 LYS 16 27.370 27.397 24.393
222 HG2 LYS 16 HG2 LYS 16 26.256 26.337 22.502
223 HG3 LYS 16 HG1 LYS 16 27.297 27.157 21.347
224 HD2 LYS 16 HD2 LYS 16 28.165 25.009 23.324
225 HD3 LYS 16 HD1 LYS 16 27.946 24.817 21.591
226 HE2 LYS 16 HE2 LYS 16 30.056 26.516 22.966
227 HE3 LYS 16 HE1 LYS 16 30.307 24.977 22.129
228 HZ1 LYS 16 HZ1 LYS 16 30.917 26.835 20.764
229 HZ2 LYS 16 HZ2 LYS 16 29.615 26.014 20.088
230 HZ3 LYS 16 HZ3 LYS 16 29.368 27.479 20.877
231 HN1 NH2 17 H2 NH2 17 26.303 30.381 20.087
232 HN2 NH2 17 H1 NH2 17 25.168 29.652 21.206
Start of MODEL 17
1 H1 ACE 0 H1 ACE 0 30.649 11.170 20.173
2 H2 ACE 0 H2 ACE 0 32.016 10.691 21.200
3 H3 ACE 0 H3 ACE 0 30.762 9.503 20.763
4 H ASP 1 HN ASP 1 29.513 12.633 21.404
5 HA ASP 1 HA ASP 1 28.113 11.695 23.741
6 HB2 ASP 1 HB2 ASP 1 30.353 12.444 24.687
7 HB3 ASP 1 HB1 ASP 1 29.973 14.074 24.128
8 H ALA 2 HN ALA 2 26.369 12.835 24.230
9 HA ALA 2 HA ALA 2 24.815 14.387 24.427
10 HB1 ALA 2 HB1 ALA 2 25.002 16.634 23.729
11 HB2 ALA 2 HB2 ALA 2 26.649 16.109 24.139
12 HB3 ALA 2 HB3 ALA 2 26.156 16.252 22.453
13 H GLU 3 HN GLU 3 25.484 12.797 21.511
14 HA GLU 3 HA GLU 3 23.674 13.987 19.721
15 HB2 GLU 3 HB2 GLU 3 24.468 11.062 19.663
16 HB3 GLU 3 HB1 GLU 3 23.958 12.090 18.338
17 HG2 GLU 3 HG2 GLU 3 26.133 12.279 17.880
18 HG3 GLU 3 HG1 GLU 3 26.152 13.501 19.146
19 H PHE 4 HN PHE 4 22.943 11.893 22.399
20 HA PHE 4 HA PHE 4 20.962 10.245 21.390
21 HB2 PHE 4 HB2 PHE 4 20.383 9.844 23.714
22 HB3 PHE 4 HB1 PHE 4 22.121 9.915 23.506
23 HD1 PHE 4 HD1 PHE 4 23.402 11.956 24.318
24 HD2 PHE 4 HD2 PHE 4 19.218 11.380 25.167
25 HE1 PHE 4 HE1 PHE 4 23.553 13.593 26.176
26 HE2 PHE 4 HE2 PHE 4 19.371 13.044 27.006
27 HZ PHE 4 HZ PHE 4 21.533 14.143 27.518
28 H GLY 5 HN GLY 5 20.565 13.555 22.649
29 HA2 GLY 5 HA2 GLY 5 17.722 13.560 21.726
30 HA3 GLY 5 HA1 GLY 5 18.302 14.445 23.156
31 H HIS 6 HN HIS 6 20.806 14.646 20.984
32 HA HIS 6 HA HIS 6 20.063 17.380 20.223
33 HB2 HIS 6 HB2 HIS 6 22.211 16.956 21.262
34 HB3 HIS 6 HB1 HIS 6 22.622 15.793 20.000
35 HD2 HIS 6 HD2 HIS 6 23.667 16.667 17.808
36 HE1 HIS 6 HE1 HIS 6 23.603 20.818 18.668
37 HE2 HIS 6 HE2 HIS 6 24.499 19.039 17.093
38 H ASP 7 HN ASP 7 20.258 18.160 18.128
39 HA ASP 7 HA ASP 7 19.392 16.518 15.887
40 HB2 ASP 7 HB2 ASP 7 17.027 16.936 16.249
41 HB3 ASP 7 HB1 ASP 7 17.659 16.119 17.661
42 H SER 8 HN SER 8 17.483 18.370 14.885
43 HA SER 8 HA SER 8 18.847 20.573 13.782
44 HB2 SER 8 HB2 SER 8 16.533 21.553 13.548
45 HB3 SER 8 HB1 SER 8 16.738 19.949 12.852
46 HG SER 8 HG SER 8 14.806 20.125 14.042
47 H GLY 9 HN GLY 9 16.682 20.471 16.639
48 HA2 GLY 9 HA2 GLY 9 16.790 21.415 18.674
49 HA3 GLY 9 HA1 GLY 9 18.512 21.699 18.332
50 H PHE 10 HN PHE 10 16.745 23.384 16.005
51 HA PHE 10 HA PHE 10 17.634 25.847 17.303
52 HB2 PHE 10 HB2 PHE 10 17.678 26.688 14.973
53 HB3 PHE 10 HB1 PHE 10 18.669 25.293 15.329
54 HD1 PHE 10 HD1 PHE 10 15.039 24.753 14.542
55 HD2 PHE 10 HD2 PHE 10 19.093 24.846 13.062
56 HE1 PHE 10 HE1 PHE 10 14.340 23.581 12.490
57 HE2 PHE 10 HE2 PHE 10 18.370 23.661 11.019
58 HZ PHE 10 HZ PHE 10 15.984 23.015 10.736
59 H GLU 11 HN GLU 11 14.663 24.492 17.272
60 HA GLU 11 HA GLU 11 13.348 27.039 17.771
61 HB2 GLU 11 HB2 GLU 11 13.091 26.788 15.302
62 HB3 GLU 11 HB1 GLU 11 12.294 25.233 15.553
63 HG2 GLU 11 HG2 GLU 11 10.454 26.307 16.746
64 HG3 GLU 11 HG1 GLU 11 11.317 27.852 16.770
65 H VAL 12 HN VAL 12 12.696 23.614 16.994
66 HA VAL 12 HA VAL 12 11.475 22.836 19.482
67 HB VAL 12 HB VAL 12 11.426 21.536 17.382
68 HG11 VAL 12 HG11 VAL 12 13.325 20.271 16.582
69 HG12 VAL 12 HG12 VAL 12 13.789 21.971 16.614
70 HG13 VAL 12 HG13 VAL 12 14.364 20.871 17.885
71 HG21 VAL 12 HG21 VAL 12 11.693 19.363 18.371
72 HG22 VAL 12 HG22 VAL 12 12.768 20.003 19.636
73 HG23 VAL 12 HG23 VAL 12 11.052 20.474 19.589
74 H ARG 13 HN ARG 13 12.562 22.058 21.368
75 HA ARG 13 HA ARG 13 15.081 23.477 21.815
76 HB2 ARG 13 HB2 ARG 13 13.137 22.001 23.626
77 HB3 ARG 13 HB1 ARG 13 14.663 22.668 24.198
78 HG2 ARG 13 HG2 ARG 13 12.869 24.207 24.669
79 HG3 ARG 13 HG1 ARG 13 14.038 24.917 23.555
80 HD2 ARG 13 HD2 ARG 13 11.738 25.528 22.996
81 HD3 ARG 13 HD1 ARG 13 12.489 24.632 21.690
82 HE ARG 13 HE ARG 13 11.055 22.903 23.515
83 HH11 ARG 13 HH11 ARG 13 10.498 25.074 20.734
84 HH12 ARG 13 HH12 ARG 13 9.042 24.238 20.258
85 HH21 ARG 13 HH21 ARG 13 9.228 21.825 22.813
86 HH22 ARG 13 HH22 ARG 13 8.345 22.376 21.408
87 H HIS 14 HN HIS 14 14.115 20.207 21.249
88 HA HIS 14 HA HIS 14 16.491 19.062 20.706
89 HB2 HIS 14 HB2 HIS 14 16.166 19.177 23.651
90 HB3 HIS 14 HB1 HIS 14 16.353 17.551 23.040
91 HD1 HIS 14 HD1 HIS 14 18.742 17.305 24.129
92 HD2 HIS 14 HD2 HIS 14 18.365 20.249 21.157
93 HE1 HIS 14 HE1 HIS 14 21.105 17.938 23.419
94 H GLN 15 HN GLN 15 16.279 16.806 20.214
95 HA GLN 15 HA GLN 15 13.575 15.623 20.538
96 HB2 GLN 15 HB2 GLN 15 15.090 15.943 17.910
97 HB3 GLN 15 HB1 GLN 15 13.711 14.871 18.151
98 HG2 GLN 15 HG2 GLN 15 12.245 16.756 18.657
99 HG3 GLN 15 HG1 GLN 15 13.602 17.879 18.530
100 HE21 GLN 15 HE21 GLN 15 14.639 18.206 16.423
101 HE22 GLN 15 HE22 GLN 15 13.701 17.929 14.965
102 H LYS 16 HN LYS 16 14.036 13.881 21.737
103 HA LYS 16 HA LYS 16 16.241 12.035 21.014
104 HB2 LYS 16 HB2 LYS 16 14.024 11.802 23.101
105 HB3 LYS 16 HB1 LYS 16 15.288 10.616 22.798
106 HG2 LYS 16 HG2 LYS 16 17.009 12.210 23.514
107 HG3 LYS 16 HG1 LYS 16 15.773 13.463 23.786
108 HD2 LYS 16 HD2 LYS 16 14.686 11.995 25.473
109 HD3 LYS 16 HD1 LYS 16 15.898 10.743 25.151
110 HE2 LYS 16 HE2 LYS 16 17.627 12.624 25.748
111 HE3 LYS 16 HE1 LYS 16 16.241 13.413 26.522
112 HZ1 LYS 16 HZ1 LYS 16 17.460 12.042 28.054
113 HZ2 LYS 16 HZ2 LYS 16 15.913 11.423 27.826
114 HZ3 LYS 16 HZ3 LYS 16 17.231 10.686 27.085
115 HN1 NH2 17 H2 NH2 17 12.388 10.751 20.079
116 HN2 NH2 17 H1 NH2 17 12.652 11.738 21.500
117 H1 ACE 0 H1 ACE 0 30.608 11.271 15.924
118 H2 ACE 0 H2 ACE 0 30.121 12.386 14.632
119 H3 ACE 0 H3 ACE 0 31.842 12.207 15.055
120 H ASP 1 HN ASP 1 29.937 12.099 17.838
121 HA ASP 1 HA ASP 1 29.736 13.397 19.649
122 HB2 ASP 1 HB2 ASP 1 32.154 14.153 18.817
123 HB3 ASP 1 HB1 ASP 1 31.349 15.673 18.498
124 H ALA 2 HN ALA 2 29.313 16.110 20.033
125 HA ALA 2 HA ALA 2 27.599 17.296 18.027
126 HB1 ALA 2 HB1 ALA 2 25.641 17.348 19.789
127 HB2 ALA 2 HB2 ALA 2 25.851 15.943 18.723
128 HB3 ALA 2 HB3 ALA 2 26.405 15.866 20.387
129 H GLU 3 HN GLU 3 29.412 17.410 20.977
130 HA GLU 3 HA GLU 3 28.338 19.829 22.054
131 HB2 GLU 3 HB2 GLU 3 30.881 18.328 22.713
132 HB3 GLU 3 HB1 GLU 3 30.144 19.618 23.678
133 HG2 GLU 3 HG2 GLU 3 28.052 18.250 23.873
134 HG3 GLU 3 HG1 GLU 3 28.874 16.914 23.050
135 H PHE 4 HN PHE 4 30.568 19.427 19.484
136 HA PHE 4 HA PHE 4 32.023 21.892 19.648
137 HB2 PHE 4 HB2 PHE 4 32.129 21.601 17.162
138 HB3 PHE 4 HB1 PHE 4 32.622 20.175 18.063
139 HD1 PHE 4 HD1 PHE 4 29.890 21.628 15.974
140 HD2 PHE 4 HD2 PHE 4 31.410 18.094 17.928
141 HE1 PHE 4 HE1 PHE 4 28.199 20.244 14.800
142 HE2 PHE 4 HE2 PHE 4 29.751 16.721 16.709
143 HZ PHE 4 HZ PHE 4 28.126 17.785 15.171
144 H GLY 5 HN GLY 5 28.685 21.125 19.017
145 HA2 GLY 5 HA2 GLY 5 27.980 23.983 18.748
146 HA3 GLY 5 HA1 GLY 5 27.352 22.797 17.581
147 H HIS 6 HN HIS 6 27.895 22.111 21.066
148 HA HIS 6 HA HIS 6 25.066 22.518 21.651
149 HB2 HIS 6 HB2 HIS 6 25.004 20.195 20.945
150 HB3 HIS 6 HB1 HIS 6 26.333 19.772 22.004
151 HD2 HIS 6 HD2 HIS 6 25.906 19.583 24.633
152 HE1 HIS 6 HE1 HIS 6 21.722 20.294 24.590
153 HE2 HIS 6 HE2 HIS 6 23.706 19.616 26.034
154 H ASP 7 HN ASP 7 24.642 23.172 23.496
155 HA ASP 7 HA ASP 7 25.807 22.722 25.988
156 HB2 ASP 7 HB2 ASP 7 26.748 24.964 26.473
157 HB3 ASP 7 HB1 ASP 7 27.718 24.069 25.317
158 H SER 8 HN SER 8 24.057 24.916 23.803
159 HA SER 8 HA SER 8 21.846 25.178 25.760
160 HB2 SER 8 HB2 SER 8 20.992 26.939 24.342
161 HB3 SER 8 HB1 SER 8 22.669 27.277 24.785
162 HG SER 8 HG SER 8 22.397 27.653 22.614
163 H GLY 9 HN GLY 9 19.629 25.159 24.424
164 HA2 GLY 9 HA2 GLY 9 18.157 23.844 23.132
165 HA3 GLY 9 HA1 GLY 9 19.479 22.739 22.705
166 H PHE 10 HN PHE 10 17.289 23.768 25.267
167 HA PHE 10 HA PHE 10 17.048 21.151 26.437
168 HB2 PHE 10 HB2 PHE 10 17.922 21.749 28.667
169 HB3 PHE 10 HB1 PHE 10 19.166 21.664 27.444
170 HD1 PHE 10 HD1 PHE 10 17.100 24.061 29.453
171 HD2 PHE 10 HD2 PHE 10 20.642 23.514 27.055
172 HE1 PHE 10 HE1 PHE 10 17.925 26.296 30.149
173 HE2 PHE 10 HE2 PHE 10 21.482 25.729 27.817
174 HZ PHE 10 HZ PHE 10 20.125 27.117 29.355
175 H GLU 11 HN GLU 11 16.270 24.552 26.334
176 HA GLU 11 HA GLU 11 13.520 24.256 26.965
177 HB2 GLU 11 HB2 GLU 11 14.358 24.116 29.325
178 HB3 GLU 11 HB1 GLU 11 15.199 25.656 29.105
179 HG2 GLU 11 HG2 GLU 11 13.020 26.780 28.663
180 HG3 GLU 11 HG1 GLU 11 12.189 25.229 28.833
181 H VAL 12 HN VAL 12 16.278 26.536 27.286
182 HA VAL 12 HA VAL 12 15.366 28.344 25.188
183 HB VAL 12 HB VAL 12 17.174 28.775 26.958
184 HG11 VAL 12 HG11 VAL 12 19.431 28.021 26.606
185 HG12 VAL 12 HG12 VAL 12 18.383 26.590 26.679
186 HG13 VAL 12 HG13 VAL 12 18.982 27.173 25.117
187 HG21 VAL 12 HG21 VAL 12 18.647 30.036 25.399
188 HG22 VAL 12 HG22 VAL 12 17.838 29.251 24.032
189 HG23 VAL 12 HG23 VAL 12 16.915 30.298 25.128
190 H ARG 13 HN ARG 13 15.514 27.852 22.951
191 HA ARG 13 HA ARG 13 16.540 25.201 22.164
192 HB2 ARG 13 HB2 ARG 13 15.859 25.810 19.904
193 HB3 ARG 13 HB1 ARG 13 14.569 25.890 21.077
194 HG2 ARG 13 HG2 ARG 13 14.280 27.695 19.610
195 HG3 ARG 13 HG1 ARG 13 14.807 28.389 21.137
196 HD2 ARG 13 HD2 ARG 13 16.928 28.983 20.284
197 HD3 ARG 13 HD1 ARG 13 16.830 27.783 18.984
198 HE ARG 13 HE ARG 13 15.981 29.355 17.640
199 HH11 ARG 13 HH11 ARG 13 14.970 30.354 20.916
200 HH12 ARG 13 HH12 ARG 13 14.056 31.715 20.316
201 HH21 ARG 13 HH21 ARG 13 14.844 31.128 16.935
202 HH22 ARG 13 HH22 ARG 13 14.000 32.165 18.063
203 H HIS 14 HN HIS 14 18.131 25.265 20.171
204 HA HIS 14 HA HIS 14 20.591 26.173 21.155
205 HB2 HIS 14 HB2 HIS 14 19.692 25.187 18.452
206 HB3 HIS 14 HB1 HIS 14 21.291 25.896 18.668
207 HD1 HIS 14 HD1 HIS 14 23.149 24.422 19.545
208 HD2 HIS 14 HD2 HIS 14 19.281 22.924 20.239
209 HE1 HIS 14 HE1 HIS 14 23.417 22.085 20.530
210 H GLN 15 HN GLN 15 21.654 27.966 21.101
211 HA GLN 15 HA GLN 15 20.511 30.411 19.987
212 HB2 GLN 15 HB2 GLN 15 23.036 29.861 21.594
213 HB3 GLN 15 HB1 GLN 15 22.392 31.464 21.201
214 HG2 GLN 15 HG2 GLN 15 20.328 30.966 22.482
215 HG3 GLN 15 HG1 GLN 15 20.934 29.352 22.870
216 HE21 GLN 15 HE21 GLN 15 23.249 29.337 23.904
217 HE22 GLN 15 HE22 GLN 15 23.499 30.532 25.151
218 H LYS 16 HN LYS 16 21.274 31.464 18.242
219 HA LYS 16 HA LYS 16 23.473 31.444 16.681
220 HB2 LYS 16 HB2 LYS 16 23.111 29.730 14.924
221 HB3 LYS 16 HB1 LYS 16 23.687 29.121 16.441
222 HG2 LYS 16 HG2 LYS 16 21.002 28.710 16.826
223 HG3 LYS 16 HG1 LYS 16 21.056 28.673 15.067
224 HD2 LYS 16 HD2 LYS 16 22.881 26.916 15.236
225 HD3 LYS 16 HD1 LYS 16 22.690 26.957 17.000
226 HE2 LYS 16 HE2 LYS 16 20.261 26.385 16.680
227 HE3 LYS 16 HE1 LYS 16 20.573 26.223 14.945
228 HZ1 LYS 16 HZ1 LYS 16 20.628 24.111 16.063
229 HZ2 LYS 16 HZ2 LYS 16 22.145 24.480 15.438
230 HZ3 LYS 16 HZ3 LYS 16 21.853 24.640 17.086
231 HN1 NH2 17 H2 NH2 17 20.756 33.688 15.773
232 HN2 NH2 17 H1 NH2 17 21.790 33.351 17.144
Start of MODEL 18
1 H1 ACE 0 H1 ACE 0 31.804 9.892 21.760
2 H2 ACE 0 H2 ACE 0 31.548 8.380 20.859
3 H3 ACE 0 H3 ACE 0 31.786 9.914 19.982
4 H ASP 1 HN ASP 1 29.856 9.878 22.897
5 HA ASP 1 HA ASP 1 27.324 9.629 21.346
6 HB2 ASP 1 HB2 ASP 1 27.919 9.075 24.275
7 HB3 ASP 1 HB1 ASP 1 26.333 8.969 23.513
8 H ALA 2 HN ALA 2 26.375 11.484 20.952
9 HA ALA 2 HA ALA 2 25.699 13.257 23.182
10 HB1 ALA 2 HB1 ALA 2 26.303 15.289 21.875
11 HB2 ALA 2 HB2 ALA 2 27.712 14.334 22.340
12 HB3 ALA 2 HB3 ALA 2 27.102 14.261 20.667
13 H GLU 3 HN GLU 3 25.463 12.631 19.670
14 HA GLU 3 HA GLU 3 23.195 14.115 19.071
15 HB2 GLU 3 HB2 GLU 3 24.173 11.603 17.681
16 HB3 GLU 3 HB1 GLU 3 23.099 12.833 17.037
17 HG2 GLU 3 HG2 GLU 3 24.936 13.769 16.151
18 HG3 GLU 3 HG1 GLU 3 25.249 14.407 17.756
19 H PHE 4 HN PHE 4 23.292 11.040 20.700
20 HA PHE 4 HA PHE 4 20.912 9.804 19.964
21 HB2 PHE 4 HB2 PHE 4 21.167 8.557 21.989
22 HB3 PHE 4 HB1 PHE 4 22.741 8.826 21.278
23 HD1 PHE 4 HD1 PHE 4 20.486 9.724 24.068
24 HD2 PHE 4 HD2 PHE 4 24.434 10.202 22.422
25 HE1 PHE 4 HE1 PHE 4 21.260 10.685 26.209
26 HE2 PHE 4 HE2 PHE 4 25.208 11.177 24.568
27 HZ PHE 4 HZ PHE 4 23.624 11.437 26.459
28 H GLY 5 HN GLY 5 21.337 12.628 22.005
29 HA2 GLY 5 HA2 GLY 5 18.393 12.890 22.265
30 HA3 GLY 5 HA1 GLY 5 19.443 13.117 23.678
31 H HIS 6 HN HIS 6 20.250 14.106 20.327
32 HA HIS 6 HA HIS 6 20.056 16.929 21.140
33 HB2 HIS 6 HB2 HIS 6 22.280 16.634 21.750
34 HB3 HIS 6 HB1 HIS 6 22.545 15.403 20.542
35 HD2 HIS 6 HD2 HIS 6 23.120 16.068 18.046
36 HE1 HIS 6 HE1 HIS 6 23.507 20.241 18.594
37 HE2 HIS 6 HE2 HIS 6 23.848 18.326 16.980
38 H ASP 7 HN ASP 7 19.984 18.412 19.739
39 HA ASP 7 HA ASP 7 20.232 18.262 16.888
40 HB2 ASP 7 HB2 ASP 7 17.818 18.922 16.510
41 HB3 ASP 7 HB1 ASP 7 18.069 17.245 16.962
42 H SER 8 HN SER 8 18.746 20.699 16.381
43 HA SER 8 HA SER 8 20.426 22.612 17.907
44 HB2 SER 8 HB2 SER 8 18.842 22.837 15.350
45 HB3 SER 8 HB1 SER 8 19.697 24.195 16.126
46 HG SER 8 HG SER 8 21.067 23.283 14.667
47 H GLY 9 HN GLY 9 17.000 21.746 17.507
48 HA2 GLY 9 HA2 GLY 9 15.434 22.052 19.080
49 HA3 GLY 9 HA1 GLY 9 16.593 23.004 20.021
50 H PHE 10 HN PHE 10 15.754 24.154 16.800
51 HA PHE 10 HA PHE 10 15.153 26.706 17.935
52 HB2 PHE 10 HB2 PHE 10 14.927 27.247 15.369
53 HB3 PHE 10 HB1 PHE 10 16.465 26.948 16.151
54 HD1 PHE 10 HD1 PHE 10 13.793 24.698 14.740
55 HD2 PHE 10 HD2 PHE 10 17.951 25.794 14.761
56 HE1 PHE 10 HE1 PHE 10 14.294 22.778 13.279
57 HE2 PHE 10 HE2 PHE 10 18.452 23.891 13.259
58 HZ PHE 10 HZ PHE 10 16.643 22.372 12.519
59 H GLU 11 HN GLU 11 12.837 24.236 16.955
60 HA GLU 11 HA GLU 11 10.849 26.072 17.966
61 HB2 GLU 11 HB2 GLU 11 9.301 26.196 16.292
62 HB3 GLU 11 HB1 GLU 11 10.809 26.589 15.501
63 HG2 GLU 11 HG2 GLU 11 9.367 23.898 15.277
64 HG3 GLU 11 HG1 GLU 11 9.198 25.226 14.159
65 H VAL 12 HN VAL 12 11.212 22.876 16.352
66 HA VAL 12 HA VAL 12 10.064 21.560 18.731
67 HB VAL 12 HB VAL 12 9.841 20.371 16.642
68 HG11 VAL 12 HG11 VAL 12 11.932 19.294 15.574
69 HG12 VAL 12 HG12 VAL 12 11.524 20.946 15.145
70 HG13 VAL 12 HG13 VAL 12 12.831 20.643 16.280
71 HG21 VAL 12 HG21 VAL 12 10.896 18.220 17.301
72 HG22 VAL 12 HG22 VAL 12 11.783 19.073 18.570
73 HG23 VAL 12 HG23 VAL 12 10.007 19.031 18.590
74 H ARG 13 HN ARG 13 11.270 21.286 20.518
75 HA ARG 13 HA ARG 13 14.025 22.362 20.610
76 HB2 ARG 13 HB2 ARG 13 11.908 21.695 22.639
77 HB3 ARG 13 HB1 ARG 13 13.580 21.881 23.120
78 HG2 ARG 13 HG2 ARG 13 12.314 23.926 23.444
79 HG3 ARG 13 HG1 ARG 13 13.690 24.162 22.361
80 HD2 ARG 13 HD2 ARG 13 12.236 24.328 20.439
81 HD3 ARG 13 HD1 ARG 13 10.858 23.719 21.365
82 HE ARG 13 HE ARG 13 10.647 25.745 22.515
83 HH11 ARG 13 HH11 ARG 13 13.210 26.024 20.045
84 HH12 ARG 13 HH12 ARG 13 13.197 27.770 20.106
85 HH21 ARG 13 HH21 ARG 13 10.729 27.972 22.595
86 HH22 ARG 13 HH22 ARG 13 11.795 28.868 21.539
87 H HIS 14 HN HIS 14 15.412 20.999 22.311
88 HA HIS 14 HA HIS 14 16.421 18.747 21.177
89 HB2 HIS 14 HB2 HIS 14 16.552 20.016 23.799
90 HB3 HIS 14 HB1 HIS 14 16.699 18.275 23.930
91 HD1 HIS 14 HD1 HIS 14 19.151 17.717 24.064
92 HD2 HIS 14 HD2 HIS 14 18.275 20.718 21.262
93 HE1 HIS 14 HE1 HIS 14 21.338 18.291 22.917
94 H GLN 15 HN GLN 15 15.795 16.830 20.705
95 HA GLN 15 HA GLN 15 13.440 15.570 21.998
96 HB2 GLN 15 HB2 GLN 15 14.997 14.857 19.483
97 HB3 GLN 15 HB1 GLN 15 13.512 14.078 20.034
98 HG2 GLN 15 HG2 GLN 15 12.184 15.991 19.527
99 HG3 GLN 15 HG1 GLN 15 13.594 17.037 19.361
100 HE21 GLN 15 HE21 GLN 15 15.029 16.824 17.554
101 HE22 GLN 15 HE22 GLN 15 14.418 16.155 16.052
102 H LYS 16 HN LYS 16 13.667 13.186 22.427
103 HA LYS 16 HA LYS 16 16.297 12.032 22.701
104 HB2 LYS 16 HB2 LYS 16 16.427 13.435 24.664
105 HB3 LYS 16 HB1 LYS 16 14.802 12.976 25.174
106 HG2 LYS 16 HG2 LYS 16 16.520 11.905 26.539
107 HG3 LYS 16 HG1 LYS 16 15.544 10.715 25.680
108 HD2 LYS 16 HD2 LYS 16 17.447 10.521 23.981
109 HD3 LYS 16 HD1 LYS 16 18.365 11.643 24.989
110 HE2 LYS 16 HE2 LYS 16 19.053 9.408 25.530
111 HE3 LYS 16 HE1 LYS 16 18.133 10.036 26.908
112 HZ1 LYS 16 HZ1 LYS 16 17.512 7.796 26.367
113 HZ2 LYS 16 HZ2 LYS 16 16.218 8.831 26.079
114 HZ3 LYS 16 HZ3 LYS 16 17.122 8.237 24.791
115 HN1 NH2 17 H2 NH2 17 14.602 8.991 22.584
116 HN2 NH2 17 H1 NH2 17 16.065 9.914 22.326
117 H1 ACE 0 H1 ACE 0 30.471 11.951 15.306
118 H2 ACE 0 H2 ACE 0 32.097 12.626 15.043
119 H3 ACE 0 H3 ACE 0 31.826 11.425 16.324
120 H ASP 1 HN ASP 1 29.251 12.629 17.095
121 HA ASP 1 HA ASP 1 28.770 13.438 19.120
122 HB2 ASP 1 HB2 ASP 1 31.332 13.489 19.507
123 HB3 ASP 1 HB1 ASP 1 31.175 15.225 19.251
124 H ALA 2 HN ALA 2 29.047 16.201 20.008
125 HA ALA 2 HA ALA 2 27.725 17.848 17.939
126 HB1 ALA 2 HB1 ALA 2 25.780 18.187 19.378
127 HB2 ALA 2 HB2 ALA 2 25.930 16.461 18.963
128 HB3 ALA 2 HB3 ALA 2 26.417 17.059 20.570
129 H GLU 3 HN GLU 3 29.497 17.516 20.921
130 HA GLU 3 HA GLU 3 28.610 19.883 22.195
131 HB2 GLU 3 HB2 GLU 3 30.790 17.887 22.795
132 HB3 GLU 3 HB1 GLU 3 30.361 19.228 23.873
133 HG2 GLU 3 HG2 GLU 3 28.112 18.456 24.157
134 HG3 GLU 3 HG1 GLU 3 28.240 17.281 22.855
135 H PHE 4 HN PHE 4 30.890 19.679 19.723
136 HA PHE 4 HA PHE 4 32.498 21.994 20.187
137 HB2 PHE 4 HB2 PHE 4 32.389 22.035 17.604
138 HB3 PHE 4 HB1 PHE 4 33.087 20.641 18.389
139 HD1 PHE 4 HD1 PHE 4 30.028 21.854 16.594
140 HD2 PHE 4 HD2 PHE 4 32.154 18.450 18.158
141 HE1 PHE 4 HE1 PHE 4 28.504 20.321 15.370
142 HE2 PHE 4 HE2 PHE 4 30.611 16.933 16.968
143 HZ PHE 4 HZ PHE 4 28.794 17.860 15.553
144 H GLY 5 HN GLY 5 29.084 21.649 19.601
145 HA2 GLY 5 HA2 GLY 5 28.762 24.593 19.498
146 HA3 GLY 5 HA1 GLY 5 28.004 23.576 18.259
147 H HIS 6 HN HIS 6 28.063 21.855 21.227
148 HA HIS 6 HA HIS 6 25.239 22.645 21.778
149 HB2 HIS 6 HB2 HIS 6 25.307 20.374 20.983
150 HB3 HIS 6 HB1 HIS 6 26.635 19.966 22.036
151 HD2 HIS 6 HD2 HIS 6 26.203 19.696 24.671
152 HE1 HIS 6 HE1 HIS 6 21.974 19.832 24.541
153 HE2 HIS 6 HE2 HIS 6 23.989 19.363 26.002
154 H ASP 7 HN ASP 7 24.641 23.291 23.661
155 HA ASP 7 HA ASP 7 25.964 22.324 26.072
156 HB2 ASP 7 HB2 ASP 7 25.993 24.442 27.212
157 HB3 ASP 7 HB1 ASP 7 26.965 24.580 25.749
158 H SER 8 HN SER 8 23.184 23.400 24.275
159 HA SER 8 HA SER 8 21.319 22.116 26.031
160 HB2 SER 8 HB2 SER 8 19.973 24.128 26.567
161 HB3 SER 8 HB1 SER 8 21.547 24.099 27.369
162 HG SER 8 HG SER 8 21.177 26.125 26.567
163 H GLY 9 HN GLY 9 19.284 24.226 24.775
164 HA2 GLY 9 HA2 GLY 9 18.576 24.449 22.416
165 HA3 GLY 9 HA1 GLY 9 19.028 22.760 22.176
166 H PHE 10 HN PHE 10 17.629 23.259 25.282
167 HA PHE 10 HA PHE 10 15.304 21.691 24.416
168 HB2 PHE 10 HB2 PHE 10 15.210 21.312 26.993
169 HB3 PHE 10 HB1 PHE 10 16.387 20.502 25.990
170 HD1 PHE 10 HD1 PHE 10 16.156 23.777 27.839
171 HD2 PHE 10 HD2 PHE 10 18.553 20.357 26.793
172 HE1 PHE 10 HE1 PHE 10 18.016 24.668 29.214
173 HE2 PHE 10 HE2 PHE 10 20.403 21.239 28.161
174 HZ PHE 10 HZ PHE 10 20.138 23.383 29.399
175 H GLU 11 HN GLU 11 15.785 24.969 25.436
176 HA GLU 11 HA GLU 11 13.031 25.395 24.871
177 HB2 GLU 11 HB2 GLU 11 12.108 26.268 26.748
178 HB3 GLU 11 HB1 GLU 11 12.897 24.832 27.353
179 HG2 GLU 11 HG2 GLU 11 13.935 27.690 27.670
180 HG3 GLU 11 HG1 GLU 11 12.999 26.798 28.846
181 H VAL 12 HN VAL 12 15.903 26.904 26.367
182 HA VAL 12 HA VAL 12 16.134 29.029 24.404
183 HB VAL 12 HB VAL 12 17.375 28.857 26.621
184 HG11 VAL 12 HG11 VAL 12 19.363 27.497 26.835
185 HG12 VAL 12 HG12 VAL 12 18.014 26.409 26.465
186 HG13 VAL 12 HG13 VAL 12 19.171 26.853 25.196
187 HG21 VAL 12 HG21 VAL 12 19.522 29.696 25.737
188 HG22 VAL 12 HG22 VAL 12 19.064 29.152 24.111
189 HG23 VAL 12 HG23 VAL 12 18.126 30.421 24.929
190 H ARG 13 HN ARG 13 16.917 28.744 22.292
191 HA ARG 13 HA ARG 13 17.410 25.964 21.375
192 HB2 ARG 13 HB2 ARG 13 17.250 26.907 19.113
193 HB3 ARG 13 HB1 ARG 13 15.808 27.033 20.106
194 HG2 ARG 13 HG2 ARG 13 16.004 28.993 18.791
195 HG3 ARG 13 HG1 ARG 13 16.199 29.433 20.489
196 HD2 ARG 13 HD2 ARG 13 18.632 29.607 20.182
197 HD3 ARG 13 HD1 ARG 13 18.469 28.989 18.519
198 HE ARG 13 HE ARG 13 16.865 31.338 18.926
199 HH11 ARG 13 HH11 ARG 13 20.212 30.280 18.379
200 HH12 ARG 13 HH12 ARG 13 20.667 31.761 17.567
201 HH21 ARG 13 HH21 ARG 13 17.505 33.260 17.880
202 HH22 ARG 13 HH22 ARG 13 19.124 33.428 17.254
203 H HIS 14 HN HIS 14 19.238 25.752 19.699
204 HA HIS 14 HA HIS 14 21.741 26.278 20.925
205 HB2 HIS 14 HB2 HIS 14 20.838 25.285 18.230
206 HB3 HIS 14 HB1 HIS 14 22.471 25.900 18.390
207 HD1 HIS 14 HD1 HIS 14 24.092 24.076 18.604
208 HD2 HIS 14 HD2 HIS 14 20.520 23.387 20.694
209 HE1 HIS 14 HE1 HIS 14 24.355 21.833 19.743
210 H GLN 15 HN GLN 15 23.258 27.821 20.685
211 HA GLN 15 HA GLN 15 23.066 29.972 18.741
212 HB2 GLN 15 HB2 GLN 15 22.781 31.741 20.443
213 HB3 GLN 15 HB1 GLN 15 21.366 30.710 20.254
214 HG2 GLN 15 HG2 GLN 15 22.032 29.459 22.326
215 HG3 GLN 15 HG1 GLN 15 23.368 30.596 22.541
216 HE21 GLN 15 HE21 GLN 15 21.743 30.485 24.628
217 HE22 GLN 15 HE22 GLN 15 20.598 31.810 24.668
218 H LYS 16 HN LYS 16 24.821 31.541 18.988
219 HA LYS 16 HA LYS 16 27.274 30.247 20.065
220 HB2 LYS 16 HB2 LYS 16 26.655 29.591 17.677
221 HB3 LYS 16 HB1 LYS 16 26.876 31.288 17.232
222 HG2 LYS 16 HG2 LYS 16 29.242 31.126 18.152
223 HG3 LYS 16 HG1 LYS 16 28.967 29.392 18.404
224 HD2 LYS 16 HD2 LYS 16 28.487 29.198 15.920
225 HD3 LYS 16 HD1 LYS 16 28.897 30.927 15.776
226 HE2 LYS 16 HE2 LYS 16 31.120 30.254 16.973
227 HE3 LYS 16 HE1 LYS 16 30.684 28.595 16.515
228 HZ1 LYS 16 HZ1 LYS 16 32.098 29.638 14.888
229 HZ2 LYS 16 HZ2 LYS 16 30.584 29.320 14.227
230 HZ3 LYS 16 HZ3 LYS 16 30.994 30.888 14.675
231 HN1 NH2 17 H2 NH2 17 28.751 33.373 20.657
232 HN2 NH2 17 H1 NH2 17 28.832 31.629 20.789
Start of MODEL 19
1 H1 ACE 0 H1 ACE 0 29.529 12.490 16.765
2 H2 ACE 0 H2 ACE 0 31.255 12.119 16.982
3 H3 ACE 0 H3 ACE 0 30.034 10.834 17.151
4 H ASP 1 HN ASP 1 28.986 13.816 18.452
5 HA ASP 1 HA ASP 1 28.955 12.804 21.124
6 HB2 ASP 1 HB2 ASP 1 31.384 13.901 20.626
7 HB3 ASP 1 HB1 ASP 1 30.512 15.374 21.022
8 H ALA 2 HN ALA 2 27.527 13.805 22.342
9 HA ALA 2 HA ALA 2 26.196 15.297 23.293
10 HB1 ALA 2 HB1 ALA 2 25.656 17.484 22.438
11 HB2 ALA 2 HB2 ALA 2 27.400 17.216 22.455
12 HB3 ALA 2 HB3 ALA 2 26.475 17.167 20.928
13 H GLU 3 HN GLU 3 25.543 13.563 20.500
14 HA GLU 3 HA GLU 3 22.894 14.454 19.987
15 HB2 GLU 3 HB2 GLU 3 23.881 11.671 19.325
16 HB3 GLU 3 HB1 GLU 3 22.611 12.598 18.571
17 HG2 GLU 3 HG2 GLU 3 24.359 12.617 17.043
18 HG3 GLU 3 HG1 GLU 3 24.338 14.234 17.739
19 H PHE 4 HN PHE 4 24.027 12.738 22.691
20 HA PHE 4 HA PHE 4 21.700 11.151 23.319
21 HB2 PHE 4 HB2 PHE 4 22.716 11.342 25.661
22 HB3 PHE 4 HB1 PHE 4 23.629 10.525 24.415
23 HD1 PHE 4 HD1 PHE 4 23.324 13.981 25.948
24 HD2 PHE 4 HD2 PHE 4 25.895 11.018 24.149
25 HE1 PHE 4 HE1 PHE 4 25.290 15.450 26.306
26 HE2 PHE 4 HE2 PHE 4 27.858 12.466 24.578
27 HZ PHE 4 HZ PHE 4 27.560 14.682 25.657
28 H GLY 5 HN GLY 5 22.320 14.563 23.354
29 HA2 GLY 5 HA2 GLY 5 19.658 15.063 24.590
30 HA3 GLY 5 HA1 GLY 5 21.086 16.024 25.035
31 H HIS 6 HN HIS 6 21.100 15.044 21.708
32 HA HIS 6 HA HIS 6 19.826 17.562 20.809
33 HB2 HIS 6 HB2 HIS 6 22.322 17.856 21.213
34 HB3 HIS 6 HB1 HIS 6 22.592 16.679 19.943
35 HD2 HIS 6 HD2 HIS 6 22.224 17.487 17.408
36 HE1 HIS 6 HE1 HIS 6 21.353 21.556 18.253
37 HE2 HIS 6 HE2 HIS 6 21.921 19.881 16.419
38 H ASP 7 HN ASP 7 18.484 17.161 19.209
39 HA ASP 7 HA ASP 7 18.483 14.656 17.767
40 HB2 ASP 7 HB2 ASP 7 16.511 15.579 16.626
41 HB3 ASP 7 HB1 ASP 7 16.384 15.603 18.374
42 H SER 8 HN SER 8 18.720 18.059 16.772
43 HA SER 8 HA SER 8 20.634 17.795 14.674
44 HB2 SER 8 HB2 SER 8 19.130 18.030 12.770
45 HB3 SER 8 HB1 SER 8 18.769 16.527 13.618
46 HG SER 8 HG SER 8 16.890 17.674 13.085
47 H GLY 9 HN GLY 9 17.656 19.489 15.823
48 HA2 GLY 9 HA2 GLY 9 17.521 21.457 16.925
49 HA3 GLY 9 HA1 GLY 9 19.279 21.634 16.763
50 H PHE 10 HN PHE 10 17.746 21.340 13.681
51 HA PHE 10 HA PHE 10 18.820 23.917 13.050
52 HB2 PHE 10 HB2 PHE 10 18.222 23.263 10.720
53 HB3 PHE 10 HB1 PHE 10 19.259 22.172 11.614
54 HD1 PHE 10 HD1 PHE 10 15.577 22.585 10.800
55 HD2 PHE 10 HD2 PHE 10 18.884 19.901 11.450
56 HE1 PHE 10 HE1 PHE 10 14.139 20.651 10.189
57 HE2 PHE 10 HE2 PHE 10 17.472 18.003 10.744
58 HZ PHE 10 HZ PHE 10 15.106 18.366 10.110
59 H GLU 11 HN GLU 11 15.584 22.986 13.790
60 HA GLU 11 HA GLU 11 14.466 25.590 13.602
61 HB2 GLU 11 HB2 GLU 11 14.495 25.116 11.143
62 HB3 GLU 11 HB1 GLU 11 13.585 23.628 11.430
63 HG2 GLU 11 HG2 GLU 11 11.701 24.950 12.322
64 HG3 GLU 11 HG1 GLU 11 12.608 26.444 12.072
65 H VAL 12 HN VAL 12 13.546 22.160 13.054
66 HA VAL 12 HA VAL 12 12.008 21.770 15.453
67 HB VAL 12 HB VAL 12 12.236 20.219 13.450
68 HG11 VAL 12 HG11 VAL 12 14.118 18.650 13.347
69 HG12 VAL 12 HG12 VAL 12 14.719 20.311 13.196
70 HG13 VAL 12 HG13 VAL 12 14.904 19.429 14.720
71 HG21 VAL 12 HG21 VAL 12 11.985 18.224 14.723
72 HG22 VAL 12 HG22 VAL 12 12.865 18.901 16.115
73 HG23 VAL 12 HG23 VAL 12 11.271 19.542 15.648
74 H ARG 13 HN ARG 13 12.864 20.968 17.521
75 HA ARG 13 HA ARG 13 15.710 20.837 17.901
76 HB2 ARG 13 HB2 ARG 13 16.017 22.605 19.483
77 HB3 ARG 13 HB1 ARG 13 15.544 23.253 17.930
78 HG2 ARG 13 HG2 ARG 13 13.706 23.007 20.352
79 HG3 ARG 13 HG1 ARG 13 14.572 24.453 19.841
80 HD2 ARG 13 HD2 ARG 13 13.358 24.347 17.650
81 HD3 ARG 13 HD1 ARG 13 12.341 23.057 18.323
82 HE ARG 13 HE ARG 13 11.867 24.780 20.187
83 HH11 ARG 13 HH11 ARG 13 12.292 25.665 16.763
84 HH12 ARG 13 HH12 ARG 13 11.277 27.081 16.903
85 HH21 ARG 13 HH21 ARG 13 10.542 26.612 20.302
86 HH22 ARG 13 HH22 ARG 13 10.269 27.591 18.881
87 H HIS 14 HN HIS 14 16.202 19.470 19.284
88 HA HIS 14 HA HIS 14 16.264 17.975 20.917
89 HB2 HIS 14 HB2 HIS 14 14.935 20.328 22.275
90 HB3 HIS 14 HB1 HIS 14 15.353 18.873 23.162
91 HD1 HIS 14 HD1 HIS 14 17.155 20.164 24.588
92 HD2 HIS 14 HD2 HIS 14 17.905 19.933 20.460
93 HE1 HIS 14 HE1 HIS 14 19.612 20.693 24.263
94 H GLN 15 HN GLN 15 14.330 17.366 19.060
95 HA GLN 15 HA GLN 15 12.035 16.214 20.560
96 HB2 GLN 15 HB2 GLN 15 12.669 16.705 17.621
97 HB3 GLN 15 HB1 GLN 15 11.267 15.765 18.152
98 HG2 GLN 15 HG2 GLN 15 11.780 18.678 18.854
99 HG3 GLN 15 HG1 GLN 15 10.682 18.081 17.605
100 HE21 GLN 15 HE21 GLN 15 8.824 16.794 18.222
101 HE22 GLN 15 HE22 GLN 15 8.158 16.922 19.837
102 H LYS 16 HN LYS 16 11.778 14.042 20.791
103 HA LYS 16 HA LYS 16 13.576 12.191 19.281
104 HB2 LYS 16 HB2 LYS 16 14.230 12.560 21.713
105 HB3 LYS 16 HB1 LYS 16 12.674 11.854 22.166
106 HG2 LYS 16 HG2 LYS 16 13.368 9.772 20.826
107 HG3 LYS 16 HG1 LYS 16 14.945 10.542 20.603
108 HD2 LYS 16 HD2 LYS 16 15.210 9.057 22.445
109 HD3 LYS 16 HD1 LYS 16 15.102 10.672 23.150
110 HE2 LYS 16 HE2 LYS 16 12.548 10.159 23.392
111 HE3 LYS 16 HE1 LYS 16 13.011 8.476 23.081
112 HZ1 LYS 16 HZ1 LYS 16 12.917 8.976 25.417
113 HZ2 LYS 16 HZ2 LYS 16 14.491 8.599 24.961
114 HZ3 LYS 16 HZ3 LYS 16 14.057 10.199 25.240
115 HN1 NH2 17 H2 NH2 17 9.603 11.325 20.149
116 HN2 NH2 17 H1 NH2 17 10.435 12.551 21.081
117 H1 ACE 0 H1 ACE 0 26.165 12.404 13.252
118 H2 ACE 0 H2 ACE 0 25.267 13.273 11.998
119 H3 ACE 0 H3 ACE 0 26.988 12.878 11.750
120 H ASP 1 HN ASP 1 27.283 13.538 14.755
121 HA ASP 1 HA ASP 1 28.311 15.124 15.910
122 HB2 ASP 1 HB2 ASP 1 29.084 15.934 13.508
123 HB3 ASP 1 HB1 ASP 1 27.978 17.266 13.807
124 H ALA 2 HN ALA 2 27.818 17.063 17.193
125 HA ALA 2 HA ALA 2 25.282 18.434 16.887
126 HB1 ALA 2 HB1 ALA 2 24.494 17.657 19.192
127 HB2 ALA 2 HB2 ALA 2 24.286 16.520 17.842
128 HB3 ALA 2 HB3 ALA 2 25.600 16.286 19.003
129 H GLU 3 HN GLU 3 28.158 17.733 18.905
130 HA GLU 3 HA GLU 3 27.752 19.795 20.781
131 HB2 GLU 3 HB2 GLU 3 29.141 17.801 21.124
132 HB3 GLU 3 HB1 GLU 3 30.312 18.392 19.942
133 HG2 GLU 3 HG2 GLU 3 30.938 20.236 21.377
134 HG3 GLU 3 HG1 GLU 3 29.564 19.950 22.449
135 H PHE 4 HN PHE 4 28.867 20.073 17.511
136 HA PHE 4 HA PHE 4 30.476 22.350 17.516
137 HB2 PHE 4 HB2 PHE 4 29.634 22.697 15.255
138 HB3 PHE 4 HB1 PHE 4 29.974 21.004 15.533
139 HD1 PHE 4 HD1 PHE 4 27.234 23.504 15.200
140 HD2 PHE 4 HD2 PHE 4 28.226 19.333 15.354
141 HE1 PHE 4 HE1 PHE 4 24.919 22.940 14.511
142 HE2 PHE 4 HE2 PHE 4 25.938 18.763 14.579
143 HZ PHE 4 HZ PHE 4 24.266 20.555 14.211
144 H GLY 5 HN GLY 5 27.060 22.100 18.307
145 HA2 GLY 5 HA2 GLY 5 27.039 24.988 18.978
146 HA3 GLY 5 HA1 GLY 5 25.682 24.269 18.091
147 H HIS 6 HN HIS 6 26.572 21.737 20.080
148 HA HIS 6 HA HIS 6 24.481 22.552 22.038
149 HB2 HIS 6 HB2 HIS 6 24.017 20.570 20.664
150 HB3 HIS 6 HB1 HIS 6 25.487 19.802 21.242
151 HD2 HIS 6 HD2 HIS 6 25.565 19.183 23.968
152 HE1 HIS 6 HE1 HIS 6 21.356 19.168 24.467
153 HE2 HIS 6 HE2 HIS 6 23.577 18.487 25.500
154 H ASP 7 HN ASP 7 25.089 23.145 23.980
155 HA ASP 7 HA ASP 7 26.735 21.153 25.443
156 HB2 ASP 7 HB2 ASP 7 27.251 22.729 27.153
157 HB3 ASP 7 HB1 ASP 7 27.767 23.440 25.629
158 H SER 8 HN SER 8 23.766 22.967 24.997
159 HA SER 8 HA SER 8 22.175 21.122 26.527
160 HB2 SER 8 HB2 SER 8 21.354 22.648 28.192
161 HB3 SER 8 HB1 SER 8 23.106 22.507 28.355
162 HG SER 8 HG SER 8 22.656 24.653 28.452
163 H GLY 9 HN GLY 9 20.175 23.488 26.809
164 HA2 GLY 9 HA2 GLY 9 18.908 24.625 24.957
165 HA3 GLY 9 HA1 GLY 9 19.042 23.100 24.069
166 H PHE 10 HN PHE 10 18.705 22.947 27.538
167 HA PHE 10 HA PHE 10 16.069 21.753 27.465
168 HB2 PHE 10 HB2 PHE 10 16.471 21.801 30.024
169 HB3 PHE 10 HB1 PHE 10 17.325 20.711 28.973
170 HD1 PHE 10 HD1 PHE 10 18.403 24.305 29.358
171 HD2 PHE 10 HD2 PHE 10 19.070 20.193 30.466
172 HE1 PHE 10 HE1 PHE 10 20.600 24.902 30.328
173 HE2 PHE 10 HE2 PHE 10 21.265 20.812 31.406
174 HZ PHE 10 HZ PHE 10 22.043 23.144 31.323
175 H GLU 11 HN GLU 11 16.255 23.898 30.204
176 HA GLU 11 HA GLU 11 13.837 25.126 29.249
177 HB2 GLU 11 HB2 GLU 11 13.558 26.038 31.324
178 HB3 GLU 11 HB1 GLU 11 14.391 24.522 31.639
179 HG2 GLU 11 HG2 GLU 11 15.791 27.239 31.616
180 HG3 GLU 11 HG1 GLU 11 15.097 26.502 33.028
181 H VAL 12 HN VAL 12 17.183 26.287 29.599
182 HA VAL 12 HA VAL 12 16.564 28.713 28.033
183 HB VAL 12 HB VAL 12 18.253 28.734 29.906
184 HG11 VAL 12 HG11 VAL 12 20.483 27.841 29.579
185 HG12 VAL 12 HG12 VAL 12 19.313 26.518 29.465
186 HG13 VAL 12 HG13 VAL 12 20.052 27.180 27.993
187 HG21 VAL 12 HG21 VAL 12 19.864 30.114 28.702
188 HG22 VAL 12 HG22 VAL 12 19.304 29.467 27.145
189 HG23 VAL 12 HG23 VAL 12 18.215 30.451 28.148
190 H ARG 13 HN ARG 13 17.033 28.825 25.847
191 HA ARG 13 HA ARG 13 17.271 26.290 24.417
192 HB2 ARG 13 HB2 ARG 13 16.774 27.579 22.456
193 HB3 ARG 13 HB1 ARG 13 15.682 28.029 23.756
194 HG2 ARG 13 HG2 ARG 13 17.174 30.054 24.197
195 HG3 ARG 13 HG1 ARG 13 18.061 29.606 22.722
196 HD2 ARG 13 HD2 ARG 13 15.993 29.792 21.398
197 HD3 ARG 13 HD1 ARG 13 15.065 30.129 22.870
198 HE ARG 13 HE ARG 13 17.145 32.042 22.683
199 HH11 ARG 13 HH11 ARG 13 14.109 31.196 21.026
200 HH12 ARG 13 HH12 ARG 13 13.763 32.855 20.591
201 HH21 ARG 13 HH21 ARG 13 16.633 34.185 22.112
202 HH22 ARG 13 HH22 ARG 13 15.193 34.539 21.188
203 H HIS 14 HN HIS 14 18.763 26.657 22.258
204 HA HIS 14 HA HIS 14 21.446 26.312 23.080
205 HB2 HIS 14 HB2 HIS 14 19.951 26.562 20.495
206 HB3 HIS 14 HB1 HIS 14 21.652 26.981 20.435
207 HD1 HIS 14 HD1 HIS 14 22.955 25.032 19.565
208 HD2 HIS 14 HD2 HIS 14 19.912 23.954 22.242
209 HE1 HIS 14 HE1 HIS 14 23.108 22.510 19.846
210 H GLN 15 HN GLN 15 22.837 27.755 23.823
211 HA GLN 15 HA GLN 15 23.466 30.135 22.364
212 HB2 GLN 15 HB2 GLN 15 23.152 31.769 24.147
213 HB3 GLN 15 HB1 GLN 15 21.625 31.087 23.607
214 HG2 GLN 15 HG2 GLN 15 21.631 29.560 25.610
215 HG3 GLN 15 HG1 GLN 15 23.135 30.312 26.137
216 HE21 GLN 15 HE21 GLN 15 22.465 31.316 28.010
217 HE22 GLN 15 HE22 GLN 15 21.195 32.522 28.083
218 H LYS 16 HN LYS 16 25.435 31.109 23.064
219 HA LYS 16 HA LYS 16 27.219 29.106 24.329
220 HB2 LYS 16 HB2 LYS 16 27.876 31.398 22.435
221 HB3 LYS 16 HB1 LYS 16 28.986 30.151 23.029
222 HG2 LYS 16 HG2 LYS 16 27.577 28.411 21.903
223 HG3 LYS 16 HG1 LYS 16 26.531 29.697 21.279
224 HD2 LYS 16 HD2 LYS 16 28.632 30.716 20.215
225 HD3 LYS 16 HD1 LYS 16 29.436 29.181 20.579
226 HE2 LYS 16 HE2 LYS 16 26.977 29.621 18.827
227 HE3 LYS 16 HE1 LYS 16 28.604 29.177 18.293
228 HZ1 LYS 16 HZ1 LYS 16 27.135 27.297 18.339
229 HZ2 LYS 16 HZ2 LYS 16 28.378 27.101 19.455
230 HZ3 LYS 16 HZ3 LYS 16 26.837 27.523 19.979
231 HN1 NH2 17 H2 NH2 17 28.135 32.881 25.707
232 HN2 NH2 17 H1 NH2 17 28.064 32.560 23.987
Start of MODEL 20
1 H1 ACE 0 H1 ACE 0 31.648 14.469 24.739
2 H2 ACE 0 H2 ACE 0 32.150 13.048 25.668
3 H3 ACE 0 H3 ACE 0 32.557 13.175 23.935
4 H ASP 1 HN ASP 1 29.465 14.384 24.759
5 HA ASP 1 HA ASP 1 27.988 12.499 23.246
6 HB2 ASP 1 HB2 ASP 1 26.686 11.400 24.973
7 HB3 ASP 1 HB1 ASP 1 28.368 10.973 25.154
8 H ALA 2 HN ALA 2 26.013 13.257 22.747
9 HA ALA 2 HA ALA 2 24.356 14.907 24.368
10 HB1 ALA 2 HB1 ALA 2 24.394 16.962 22.927
11 HB2 ALA 2 HB2 ALA 2 25.888 16.731 23.840
12 HB3 ALA 2 HB3 ALA 2 25.838 16.322 22.118
13 H GLU 3 HN GLU 3 25.074 13.250 21.384
14 HA GLU 3 HA GLU 3 23.187 14.251 19.648
15 HB2 GLU 3 HB2 GLU 3 24.262 11.407 19.671
16 HB3 GLU 3 HB1 GLU 3 23.544 12.266 18.312
17 HG2 GLU 3 HG2 GLU 3 25.708 12.627 17.767
18 HG3 GLU 3 HG1 GLU 3 25.488 14.030 18.807
19 H PHE 4 HN PHE 4 22.545 11.965 22.223
20 HA PHE 4 HA PHE 4 20.399 10.488 21.250
21 HB2 PHE 4 HB2 PHE 4 19.740 10.432 23.751
22 HB3 PHE 4 HB1 PHE 4 21.289 9.781 23.258
23 HD1 PHE 4 HD1 PHE 4 19.667 12.678 24.995
24 HD2 PHE 4 HD2 PHE 4 23.366 10.709 23.983
25 HE1 PHE 4 HE1 PHE 4 20.901 14.188 26.531
26 HE2 PHE 4 HE2 PHE 4 24.584 12.211 25.527
27 HZ PHE 4 HZ PHE 4 23.364 13.947 26.798
28 H GLY 5 HN GLY 5 20.285 13.738 22.784
29 HA2 GLY 5 HA2 GLY 5 17.417 13.989 21.980
30 HA3 GLY 5 HA1 GLY 5 18.136 14.720 23.433
31 H HIS 6 HN HIS 6 20.566 15.124 21.319
32 HA HIS 6 HA HIS 6 19.853 17.858 20.584
33 HB2 HIS 6 HB2 HIS 6 22.090 17.326 21.395
34 HB3 HIS 6 HB1 HIS 6 22.302 16.136 20.113
35 HD2 HIS 6 HD2 HIS 6 23.063 16.952 17.748
36 HE1 HIS 6 HE1 HIS 6 23.244 21.118 18.540
37 HE2 HIS 6 HE2 HIS 6 23.801 19.294 16.861
38 H ASP 7 HN ASP 7 20.137 18.625 18.359
39 HA ASP 7 HA ASP 7 18.978 16.875 16.307
40 HB2 ASP 7 HB2 ASP 7 16.831 17.952 16.428
41 HB3 ASP 7 HB1 ASP 7 17.207 17.291 18.011
42 H SER 8 HN SER 8 17.644 18.852 14.826
43 HA SER 8 HA SER 8 19.947 20.165 13.598
44 HB2 SER 8 HB2 SER 8 17.104 20.000 12.561
45 HB3 SER 8 HB1 SER 8 18.560 20.479 11.678
46 HG SER 8 HG SER 8 18.055 18.332 11.249
47 H GLY 9 HN GLY 9 17.135 21.178 15.459
48 HA2 GLY 9 HA2 GLY 9 17.051 23.030 16.725
49 HA3 GLY 9 HA1 GLY 9 18.523 23.620 15.920
50 H PHE 10 HN PHE 10 15.810 23.053 13.767
51 HA PHE 10 HA PHE 10 15.334 26.000 13.701
52 HB2 PHE 10 HB2 PHE 10 15.301 25.763 11.211
53 HB3 PHE 10 HB1 PHE 10 16.848 25.568 12.004
54 HD1 PHE 10 HD1 PHE 10 14.002 23.239 11.021
55 HD2 PHE 10 HD2 PHE 10 18.240 24.042 10.972
56 HE1 PHE 10 HE1 PHE 10 14.385 21.136 9.790
57 HE2 PHE 10 HE2 PHE 10 18.595 21.985 9.641
58 HZ PHE 10 HZ PHE 10 16.684 20.510 9.077
59 H GLU 11 HN GLU 11 13.728 23.023 13.993
60 HA GLU 11 HA GLU 11 11.109 24.190 13.874
61 HB2 GLU 11 HB2 GLU 11 11.501 23.991 11.432
62 HB3 GLU 11 HB1 GLU 11 11.863 22.270 11.618
63 HG2 GLU 11 HG2 GLU 11 9.574 21.826 12.349
64 HG3 GLU 11 HG1 GLU 11 9.210 23.557 12.401
65 H VAL 12 HN VAL 12 12.894 21.115 13.364
66 HA VAL 12 HA VAL 12 11.915 19.892 15.819
67 HB VAL 12 HB VAL 12 12.963 18.496 14.129
68 HG11 VAL 12 HG11 VAL 12 15.307 18.604 13.508
69 HG12 VAL 12 HG12 VAL 12 14.554 20.153 13.110
70 HG13 VAL 12 HG13 VAL 12 15.578 20.006 14.553
71 HG21 VAL 12 HG21 VAL 12 14.606 17.343 15.573
72 HG22 VAL 12 HG22 VAL 12 14.710 18.763 16.605
73 HG23 VAL 12 HG23 VAL 12 13.190 17.870 16.505
74 H ARG 13 HN ARG 13 12.623 20.350 17.820
75 HA ARG 13 HA ARG 13 15.132 21.881 18.225
76 HB2 ARG 13 HB2 ARG 13 12.520 22.344 19.716
77 HB3 ARG 13 HB1 ARG 13 14.108 22.837 20.305
78 HG2 ARG 13 HG2 ARG 13 13.443 24.780 19.318
79 HG3 ARG 13 HG1 ARG 13 14.391 24.063 18.020
80 HD2 ARG 13 HD2 ARG 13 12.282 23.287 16.938
81 HD3 ARG 13 HD1 ARG 13 11.359 23.969 18.277
82 HE ARG 13 HE ARG 13 13.100 25.905 17.007
83 HH11 ARG 13 HH11 ARG 13 9.939 24.298 16.661
84 HH12 ARG 13 HH12 ARG 13 9.255 25.610 15.732
85 HH21 ARG 13 HH21 ARG 13 12.182 27.564 15.766
86 HH22 ARG 13 HH22 ARG 13 10.525 27.449 15.221
87 H HIS 14 HN HIS 14 15.613 21.458 20.815
88 HA HIS 14 HA HIS 14 16.481 18.827 20.941
89 HB2 HIS 14 HB2 HIS 14 16.390 21.093 22.752
90 HB3 HIS 14 HB1 HIS 14 16.087 19.622 23.639
91 HD1 HIS 14 HD1 HIS 14 18.204 18.196 24.205
92 HD2 HIS 14 HD2 HIS 14 18.781 21.133 21.267
93 HE1 HIS 14 HE1 HIS 14 20.697 18.230 23.702
94 H GLN 15 HN GLN 15 15.763 16.942 21.549
95 HA GLN 15 HA GLN 15 12.958 16.452 21.606
96 HB2 GLN 15 HB2 GLN 15 15.312 14.585 22.117
97 HB3 GLN 15 HB1 GLN 15 13.663 14.096 21.744
98 HG2 GLN 15 HG2 GLN 15 13.863 15.337 19.542
99 HG3 GLN 15 HG1 GLN 15 15.574 15.582 19.888
100 HE21 GLN 15 HE21 GLN 15 13.353 13.524 18.369
101 HE22 GLN 15 HE22 GLN 15 14.356 12.090 18.274
102 H LYS 16 HN LYS 16 11.948 17.293 23.321
103 HA LYS 16 HA LYS 16 12.695 16.685 26.116
104 HB2 LYS 16 HB2 LYS 16 14.073 18.611 24.934
105 HB3 LYS 16 HB1 LYS 16 12.574 19.518 25.058
106 HG2 LYS 16 HG2 LYS 16 12.723 19.051 27.618
107 HG3 LYS 16 HG1 LYS 16 14.288 18.327 27.284
108 HD2 LYS 16 HD2 LYS 16 14.479 20.665 28.073
109 HD3 LYS 16 HD1 LYS 16 15.163 20.438 26.459
110 HE2 LYS 16 HE2 LYS 16 13.878 22.552 26.670
111 HE3 LYS 16 HE1 LYS 16 13.249 21.481 25.420
112 HZ1 LYS 16 HZ1 LYS 16 11.507 22.444 26.726
113 HZ2 LYS 16 HZ2 LYS 16 11.543 20.777 26.941
114 HZ3 LYS 16 HZ3 LYS 16 12.149 21.792 28.137
115 HN1 NH2 17 H2 NH2 17 9.442 18.584 26.771
116 HN2 NH2 17 H1 NH2 17 11.111 18.888 27.192
117 H1 ACE 0 H1 ACE 0 30.360 11.267 15.763
118 H2 ACE 0 H2 ACE 0 30.100 12.501 14.512
119 H3 ACE 0 H3 ACE 0 31.753 12.098 15.043
120 H ASP 1 HN ASP 1 29.506 12.106 17.594
121 HA ASP 1 HA ASP 1 29.224 13.329 19.443
122 HB2 ASP 1 HB2 ASP 1 31.761 13.764 19.125
123 HB3 ASP 1 HB1 ASP 1 31.288 15.379 18.613
124 H ALA 2 HN ALA 2 29.153 16.172 19.785
125 HA ALA 2 HA ALA 2 27.834 17.502 17.606
126 HB1 ALA 2 HB1 ALA 2 25.660 17.859 18.799
127 HB2 ALA 2 HB2 ALA 2 25.901 16.202 18.242
128 HB3 ALA 2 HB3 ALA 2 26.129 16.598 19.955
129 H GLU 3 HN GLU 3 29.334 17.458 20.711
130 HA GLU 3 HA GLU 3 28.426 19.932 21.733
131 HB2 GLU 3 HB2 GLU 3 30.910 18.344 22.436
132 HB3 GLU 3 HB1 GLU 3 30.246 19.706 23.345
133 HG2 GLU 3 HG2 GLU 3 28.041 18.393 23.480
134 HG3 GLU 3 HG1 GLU 3 28.935 16.994 22.888
135 H PHE 4 HN PHE 4 30.514 19.486 19.088
136 HA PHE 4 HA PHE 4 32.132 21.848 19.314
137 HB2 PHE 4 HB2 PHE 4 32.230 21.606 16.816
138 HB3 PHE 4 HB1 PHE 4 32.692 20.176 17.726
139 HD1 PHE 4 HD1 PHE 4 29.886 21.653 15.728
140 HD2 PHE 4 HD2 PHE 4 31.636 18.081 17.404
141 HE1 PHE 4 HE1 PHE 4 28.282 20.258 14.449
142 HE2 PHE 4 HE2 PHE 4 30.052 16.699 16.096
143 HZ PHE 4 HZ PHE 4 28.372 17.778 14.621
144 H GLY 5 HN GLY 5 28.747 21.313 18.673
145 HA2 GLY 5 HA2 GLY 5 28.279 24.240 18.427
146 HA3 GLY 5 HA1 GLY 5 27.423 23.056 17.415
147 H HIS 6 HN HIS 6 28.150 22.150 20.765
148 HA HIS 6 HA HIS 6 25.452 22.913 21.692
149 HB2 HIS 6 HB2 HIS 6 24.954 20.782 20.762
150 HB3 HIS 6 HB1 HIS 6 26.418 20.054 21.360
151 HD2 HIS 6 HD2 HIS 6 26.562 19.838 24.227
152 HE1 HIS 6 HE1 HIS 6 22.381 19.259 24.551
153 HE2 HIS 6 HE2 HIS 6 24.614 19.025 25.745
154 H ASP 7 HN ASP 7 25.406 23.488 23.732
155 HA ASP 7 HA ASP 7 27.173 22.089 25.643
156 HB2 ASP 7 HB2 ASP 7 27.460 24.008 27.023
157 HB3 ASP 7 HB1 ASP 7 28.005 24.439 25.407
158 H SER 8 HN SER 8 24.023 23.344 24.702
159 HA SER 8 HA SER 8 22.677 21.680 26.637
160 HB2 SER 8 HB2 SER 8 21.520 23.441 27.842
161 HB3 SER 8 HB1 SER 8 23.265 23.518 28.111
162 HG SER 8 HG SER 8 22.502 25.569 27.740
163 H GLY 9 HN GLY 9 20.454 24.013 26.205
164 HA2 GLY 9 HA2 GLY 9 18.800 24.180 24.419
165 HA3 GLY 9 HA1 GLY 9 19.289 22.560 23.858
166 H PHE 10 HN PHE 10 19.173 23.142 27.314
167 HA PHE 10 HA PHE 10 16.802 21.454 27.645
168 HB2 PHE 10 HB2 PHE 10 17.397 21.828 30.131
169 HB3 PHE 10 HB1 PHE 10 18.288 20.745 29.112
170 HD1 PHE 10 HD1 PHE 10 18.634 24.486 29.713
171 HD2 PHE 10 HD2 PHE 10 20.499 20.596 29.730
172 HE1 PHE 10 HE1 PHE 10 20.711 25.486 30.564
173 HE2 PHE 10 HE2 PHE 10 22.611 21.627 30.479
174 HZ PHE 10 HZ PHE 10 22.722 24.069 30.946
175 H GLU 11 HN GLU 11 16.675 23.651 30.204
176 HA GLU 11 HA GLU 11 14.167 24.586 29.299
177 HB2 GLU 11 HB2 GLU 11 13.881 25.544 31.347
178 HB3 GLU 11 HB1 GLU 11 14.975 24.222 31.699
179 HG2 GLU 11 HG2 GLU 11 15.650 27.195 31.504
180 HG3 GLU 11 HG1 GLU 11 15.578 26.214 32.961
181 H VAL 12 HN VAL 12 17.370 26.137 29.147
182 HA VAL 12 HA VAL 12 16.188 28.262 27.464
183 HB VAL 12 HB VAL 12 18.109 28.760 29.052
184 HG11 VAL 12 HG11 VAL 12 20.381 28.332 28.266
185 HG12 VAL 12 HG12 VAL 12 19.562 26.794 28.619
186 HG13 VAL 12 HG13 VAL 12 19.799 27.334 26.939
187 HG21 VAL 12 HG21 VAL 12 19.179 30.267 27.435
188 HG22 VAL 12 HG22 VAL 12 18.450 29.375 26.092
189 HG23 VAL 12 HG23 VAL 12 17.420 30.252 27.242
190 H ARG 13 HN ARG 13 16.248 28.154 25.290
191 HA ARG 13 HA ARG 13 16.900 25.606 23.976
192 HB2 ARG 13 HB2 ARG 13 15.564 28.209 23.211
193 HB3 ARG 13 HB1 ARG 13 16.019 27.045 21.976
194 HG2 ARG 13 HG2 ARG 13 13.597 27.032 22.866
195 HG3 ARG 13 HG1 ARG 13 14.414 25.517 22.573
196 HD2 ARG 13 HD2 ARG 13 14.835 25.244 25.010
197 HD3 ARG 13 HD1 ARG 13 14.026 26.790 25.310
198 HE ARG 13 HE ARG 13 12.424 24.895 23.793
199 HH11 ARG 13 HH11 ARG 13 13.264 25.837 27.138
200 HH12 ARG 13 HH12 ARG 13 11.772 25.206 27.786
201 HH21 ARG 13 HH21 ARG 13 10.536 24.056 24.711
202 HH22 ARG 13 HH22 ARG 13 10.247 24.201 26.429
203 H HIS 14 HN HIS 14 18.226 25.653 21.950
204 HA HIS 14 HA HIS 14 20.831 26.148 22.498
205 HB2 HIS 14 HB2 HIS 14 19.297 25.492 20.088
206 HB3 HIS 14 HB1 HIS 14 20.738 26.414 19.703
207 HD1 HIS 14 HD1 HIS 14 22.878 24.994 19.478
208 HD2 HIS 14 HD2 HIS 14 19.884 23.274 21.867
209 HE1 HIS 14 HE1 HIS 14 23.682 22.652 20.109
210 H GLN 15 HN GLN 15 22.185 27.752 22.666
211 HA GLN 15 HA GLN 15 21.017 30.380 22.580
212 HB2 GLN 15 HB2 GLN 15 23.734 29.574 23.646
213 HB3 GLN 15 HB1 GLN 15 22.787 31.012 24.025
214 HG2 GLN 15 HG2 GLN 15 22.206 29.800 25.868
215 HG3 GLN 15 HG1 GLN 15 20.980 29.143 24.811
216 HE21 GLN 15 HE21 GLN 15 23.998 28.591 26.519
217 HE22 GLN 15 HE22 GLN 15 24.127 26.872 26.217
218 H LYS 16 HN LYS 16 23.894 28.861 21.038
219 HA LYS 16 HA LYS 16 23.763 30.764 18.866
220 HB2 LYS 16 HB2 LYS 16 25.018 32.047 20.593
221 HB3 LYS 16 HB1 LYS 16 26.249 30.775 20.624
222 HG2 LYS 16 HG2 LYS 16 26.938 31.260 18.378
223 HG3 LYS 16 HG1 LYS 16 25.514 32.278 18.083
224 HD2 LYS 16 HD2 LYS 16 26.296 33.925 19.717
225 HD3 LYS 16 HD1 LYS 16 27.706 32.909 20.111
226 HE2 LYS 16 HE2 LYS 16 28.575 33.153 17.864
227 HE3 LYS 16 HE1 LYS 16 27.109 33.993 17.328
228 HZ1 LYS 16 HZ1 LYS 16 28.883 35.522 17.766
229 HZ2 LYS 16 HZ2 LYS 16 27.620 35.768 18.849
230 HZ3 LYS 16 HZ3 LYS 16 29.016 34.977 19.351
231 HN1 NH2 17 H2 NH2 17 25.558 28.455 16.907
232 HN2 NH2 17 H1 NH2 17 24.819 30.039 17.007