Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
582991 | 2mgt RC | 19602 | 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 -12.392 -4.498 -1.936
2 H2 ACE 0 H2 ACE 0 -12.455 -5.757 -3.177
3 H3 ACE 0 H3 ACE 0 -12.325 -4.030 -3.616
4 H ASP 1 H ASP 1 -14.358 -4.052 -1.048
5 HA ASP 1 HA ASP 1 -16.805 -4.181 -2.708
6 HB2 ASP 1 HB2 ASP 1 -16.250 -6.307 -1.219
7 HB3 ASP 1 HB1 ASP 1 -16.835 -5.279 0.100
8 H ALA 2 H ALA 2 -18.520 -2.955 -1.899
9 HA ALA 2 HA ALA 2 -17.592 -0.418 -1.830
10 HB1 ALA 2 HB1 ALA 2 -19.878 0.229 -1.777
11 HB2 ALA 2 HB2 ALA 2 -19.729 -1.271 -2.703
12 HB3 ALA 2 HB3 ALA 2 -20.359 -1.329 -1.036
13 H GLU 3 H GLU 3 -18.856 -2.160 1.007
14 HA GLU 3 HA GLU 3 -19.166 0.011 2.739
15 HB2 GLU 3 HB2 GLU 3 -19.228 -1.705 4.502
16 HB3 GLU 3 HB1 GLU 3 -20.161 -2.173 3.069
17 HG2 GLU 3 HG2 GLU 3 -18.186 -3.518 2.286
18 HG3 GLU 3 HG1 GLU 3 -17.392 -3.168 3.843
19 H PHE 4 H PHE 4 -16.179 -1.707 1.995
20 HA PHE 4 HA PHE 4 -14.746 0.063 3.906
21 HB2 PHE 4 HB2 PHE 4 -13.092 -1.592 4.032
22 HB3 PHE 4 HB1 PHE 4 -14.662 -2.379 4.325
23 HD1 PHE 4 HD1 PHE 4 -11.948 -1.876 1.899
24 HD2 PHE 4 HD2 PHE 4 -15.537 -3.990 2.849
25 HE1 PHE 4 HE1 PHE 4 -11.417 -3.556 0.116
26 HE2 PHE 4 HE2 PHE 4 -14.952 -5.764 1.191
27 HZ PHE 4 HZ PHE 4 -12.856 -5.584 -0.119
28 H ARG 5 H ARG 5 -15.234 -0.593 0.573
29 HA ARG 5 HA ARG 5 -12.950 0.998 -0.324
30 HB2 ARG 5 HB2 ARG 5 -15.510 -0.018 -1.593
31 HB3 ARG 5 HB1 ARG 5 -14.405 1.060 -2.435
32 HG2 ARG 5 HG2 ARG 5 -13.738 -1.727 -1.388
33 HG3 ARG 5 HG1 ARG 5 -13.959 -1.271 -3.077
34 HD2 ARG 5 HD2 ARG 5 -11.747 -0.426 -1.210
35 HD3 ARG 5 HD1 ARG 5 -11.638 -1.461 -2.625
36 HE ARG 5 HE ARG 5 -12.097 1.502 -2.587
37 HH11 ARG 5 1HH1 ARG 5 -11.263 -1.392 -4.444
38 HH12 ARG 5 1HH2 ARG 5 -10.729 -0.481 -5.834
39 HH21 ARG 5 2HH1 ARG 5 -11.392 2.668 -4.426
40 HH22 ARG 5 2HH2 ARG 5 -10.792 1.800 -5.821
41 H ARG 6 H ARG 6 -13.357 2.408 1.474
42 HA ARG 6 HA ARG 6 -15.391 4.427 1.094
43 HB2 ARG 6 HB2 ARG 6 -13.594 3.648 3.393
44 HB3 ARG 6 HB1 ARG 6 -14.744 5.005 3.464
45 HG2 ARG 6 HG2 ARG 6 -15.430 2.068 3.038
46 HG3 ARG 6 HG1 ARG 6 -15.466 2.914 4.581
47 HD2 ARG 6 HD2 ARG 6 -17.674 2.871 4.055
48 HD3 ARG 6 HD1 ARG 6 -17.194 4.489 3.535
49 HE ARG 6 HE ARG 6 -17.495 2.062 1.783
50 HH11 ARG 6 2HH1 ARG 6 -18.128 5.524 2.311
51 HH12 ARG 6 2HH2 ARG 6 -18.840 5.731 0.728
52 HH21 ARG 6 1HH1 ARG 6 -18.393 2.394 -0.230
53 HH22 ARG 6 1HH2 ARG 6 -19.000 3.973 -0.688
54 H ASP 7 H ASP 7 -14.782 6.567 1.057
55 HA ASP 7 HA ASP 7 -12.290 7.296 -0.254
56 HB2 ASP 7 HB2 ASP 7 -14.735 8.821 0.772
57 HB3 ASP 7 HB1 ASP 7 -13.427 9.563 -0.069
58 H SER 8 H SER 8 -13.547 7.182 2.978
59 HA SER 8 HA SER 8 -12.236 9.450 3.968
60 HB2 SER 8 HB2 SER 8 -13.844 7.195 5.216
61 HB3 SER 8 HB1 SER 8 -13.297 8.609 6.112
62 HG SER 8 HG SER 8 -15.364 8.978 5.231
63 H GLY 9 H GLY 9 -10.437 6.986 3.052
64 HA2 GLY 9 HA2 GLY 9 -8.747 6.917 5.479
65 HA3 GLY 9 HA1 GLY 9 -8.967 5.514 4.431
66 H TYR 10 H TYR 10 -6.886 6.853 1.882
67 HA TYR 10 HA TYR 10 -6.899 4.754 3.859
68 HB2 TYR 10 HB2 TYR 10 -8.999 5.150 1.938
69 HB3 TYR 10 HB1 TYR 10 -7.967 3.958 1.223
70 HD1 TYR 10 HD1 TYR 10 -7.055 2.330 3.550
71 HD2 TYR 10 HD2 TYR 10 -10.849 4.190 2.842
72 HE1 TYR 10 HE1 TYR 10 -8.117 0.615 4.899
73 HE2 TYR 10 HE2 TYR 10 -11.956 2.430 4.160
74 HH TYR 10 HH TYR 10 -11.706 0.455 5.310
75 H GLU 11 H GLU 11 -5.393 3.125 3.281
76 HA GLU 11 HA GLU 11 -5.081 2.871 0.390
77 HB2 GLU 11 HB2 GLU 11 -2.884 3.495 1.350
78 HB3 GLU 11 HB1 GLU 11 -2.990 2.141 2.459
79 HG2 GLU 11 HG2 GLU 11 -3.324 0.690 0.269
80 HG3 GLU 11 HG1 GLU 11 -2.633 2.055 -0.576
81 H VAL 12 H VAL 12 -6.786 1.483 0.279
82 HA VAL 12 HA VAL 12 -7.741 -0.193 2.233
83 HB VAL 12 HB VAL 12 -8.157 -0.121 -0.762
84 HG11 VAL 12 HG11 VAL 12 -10.211 -1.502 -0.353
85 HG12 VAL 12 HG12 VAL 12 -8.738 -2.418 -0.118
86 HG13 VAL 12 HG13 VAL 12 -9.648 -1.818 1.295
87 HG21 VAL 12 HG21 VAL 12 -10.309 0.856 -0.062
88 HG22 VAL 12 HG22 VAL 12 -9.858 0.645 1.650
89 HG23 VAL 12 HG23 VAL 12 -8.957 1.778 0.605
90 H HIS 13 H HIS 13 -5.011 -0.823 0.211
91 HA HIS 13 HA HIS 13 -5.270 -3.543 0.059
92 HB2 HIS 13 HB2 HIS 13 -3.683 -2.175 -1.223
93 HB3 HIS 13 HB1 HIS 13 -2.804 -1.789 0.266
94 HD1 HIS 13 HD1 HIS 13 -3.521 -4.888 -1.931
95 HD2 HIS 13 HD2 HIS 13 -0.825 -3.360 0.910
96 HE1 HIS 13 HE1 HIS 13 -1.659 -6.599 -1.700
97 H HIS 14 H HIS 14 -4.601 -1.664 2.842
98 HA HIS 14 HA HIS 14 -3.529 -3.967 4.382
99 HB2 HIS 14 HB2 HIS 14 -3.630 -0.981 4.948
100 HB3 HIS 14 HB1 HIS 14 -2.995 -2.176 6.052
101 HD1 HIS 14 HD1 HIS 14 -0.778 -3.683 4.919
102 HD2 HIS 14 HD2 HIS 14 -2.021 -0.068 3.211
103 HE1 HIS 14 HE1 HIS 14 1.087 -2.934 3.329
104 H GLN 15 H GLN 15 -6.564 -2.832 3.657
105 HA GLN 15 HA GLN 15 -7.572 -3.999 6.102
106 HB2 GLN 15 HB2 GLN 15 -8.520 -1.543 4.672
107 HB3 GLN 15 HB1 GLN 15 -9.696 -2.533 5.477
108 HG2 GLN 15 HG2 GLN 15 -7.246 -1.425 6.900
109 HG3 GLN 15 HG1 GLN 15 -8.834 -0.678 6.916
110 HE21 GLN 15 HE21 GLN 15 -8.525 -0.942 9.299
111 HE22 GLN 15 HE22 GLN 15 -9.040 -2.450 10.029
112 H LYS 16 H LYS 16 -9.891 -4.750 5.755
113 HA LYS 16 HA LYS 16 -9.621 -6.650 3.465
114 HB2 LYS 16 HB2 LYS 16 -10.758 -7.108 6.249
115 HB3 LYS 16 HB1 LYS 16 -10.608 -8.309 4.955
116 HG2 LYS 16 HG2 LYS 16 -8.117 -7.910 4.952
117 HG3 LYS 16 HG1 LYS 16 -8.332 -6.905 6.393
118 HD2 LYS 16 HD2 LYS 16 -9.315 -8.889 7.591
119 HD3 LYS 16 HD1 LYS 16 -9.106 -9.852 6.126
120 HE2 LYS 16 HE2 LYS 16 -7.265 -10.291 7.643
121 HE3 LYS 16 HE1 LYS 16 -6.657 -9.440 6.208
122 HZ1 LYS 16 HZ1 LYS 16 -5.771 -8.577 8.260
123 HZ2 LYS 16 HZ2 LYS 16 -6.615 -7.432 7.441
124 HZ3 LYS 16 HZ3 LYS 16 -7.282 -8.152 8.766
125 HN1 NH2 17 H2 NH2 17 -13.349 -5.048 4.213
126 HN2 NH2 17 H1 NH2 17 -12.060 -4.773 5.361
127 H1 ACE 0 H1 ACE 0 11.268 5.866 -3.810
128 H2 ACE 0 H2 ACE 0 10.147 6.721 -4.863
129 H3 ACE 0 H3 ACE 0 10.196 4.948 -4.878
130 H ASP 1 H ASP 1 13.355 5.769 -4.535
131 HA ASP 1 HA ASP 1 13.958 6.217 -7.392
132 HB2 ASP 1 HB2 ASP 1 15.119 7.531 -5.530
133 HB3 ASP 1 HB1 ASP 1 15.869 6.016 -5.040
134 H ALA 2 H ALA 2 15.676 4.910 -8.366
135 HA ALA 2 HA ALA 2 14.838 2.339 -8.764
136 HB1 ALA 2 HB1 ALA 2 16.932 2.045 -9.978
137 HB2 ALA 2 HB2 ALA 2 16.201 3.632 -10.309
138 HB3 ALA 2 HB3 ALA 2 17.597 3.505 -9.214
139 H GLU 3 H GLU 3 17.289 3.315 -6.426
140 HA GLU 3 HA GLU 3 18.606 0.822 -6.189
141 HB2 GLU 3 HB2 GLU 3 18.300 2.978 -4.086
142 HB3 GLU 3 HB1 GLU 3 19.665 1.851 -4.288
143 HG2 GLU 3 HG2 GLU 3 19.994 2.994 -6.573
144 HG3 GLU 3 HG1 GLU 3 18.809 4.198 -5.995
145 H PHE 4 H PHE 4 15.883 2.266 -4.475
146 HA PHE 4 HA PHE 4 15.384 -0.265 -3.007
147 HB2 PHE 4 HB2 PHE 4 14.484 1.021 -1.245
148 HB3 PHE 4 HB1 PHE 4 16.095 1.609 -1.645
149 HD1 PHE 4 HD1 PHE 4 12.539 2.333 -1.723
150 HD2 PHE 4 HD2 PHE 4 16.444 3.760 -2.657
151 HE1 PHE 4 HE1 PHE 4 11.623 4.678 -1.855
152 HE2 PHE 4 HE2 PHE 4 15.570 6.111 -2.816
153 HZ PHE 4 HZ PHE 4 13.168 6.558 -2.406
154 H ARG 5 H ARG 5 14.122 1.528 -5.543
155 HA ARG 5 HA ARG 5 11.481 0.257 -5.456
156 HB2 ARG 5 HB2 ARG 5 13.100 1.742 -7.510
157 HB3 ARG 5 HB1 ARG 5 11.665 0.849 -7.971
158 HG2 ARG 5 HG2 ARG 5 11.763 3.130 -5.940
159 HG3 ARG 5 HG1 ARG 5 11.132 3.227 -7.581
160 HD2 ARG 5 HD2 ARG 5 9.903 1.828 -5.225
161 HD3 ARG 5 HD1 ARG 5 9.225 3.106 -6.221
162 HE ARG 5 HE ARG 5 9.298 0.225 -6.698
163 HH11 ARG 5 2HH1 ARG 5 8.918 3.367 -8.349
164 HH12 ARG 5 2HH2 ARG 5 8.194 2.616 -9.751
165 HH21 ARG 5 1HH1 ARG 5 8.492 -0.656 -8.535
166 HH22 ARG 5 1HH2 ARG 5 8.022 0.347 -9.885
167 H ARG 6 H ARG 6 12.407 -1.673 -4.659
168 HA ARG 6 HA ARG 6 13.653 -3.458 -6.591
169 HB2 ARG 6 HB2 ARG 6 13.708 -3.245 -3.563
170 HB3 ARG 6 HB1 ARG 6 14.475 -4.578 -4.462
171 HG2 ARG 6 HG2 ARG 6 15.140 -1.625 -4.682
172 HG3 ARG 6 HG1 ARG 6 15.983 -2.774 -3.639
173 HD2 ARG 6 HD2 ARG 6 17.446 -2.853 -5.354
174 HD3 ARG 6 HD1 ARG 6 16.322 -4.074 -5.962
175 HE ARG 6 HE ARG 6 16.224 -1.192 -6.750
176 HH11 ARG 6 2HH1 ARG 6 16.482 -4.604 -7.738
177 HH12 ARG 6 2HH2 ARG 6 16.368 -4.227 -9.434
178 HH21 ARG 6 1HH1 ARG 6 16.006 -0.775 -8.960
179 HH22 ARG 6 1HH2 ARG 6 16.098 -2.069 -10.134
180 H ASP 7 H ASP 7 12.857 -5.607 -6.683
181 HA ASP 7 HA ASP 7 10.175 -6.194 -5.745
182 HB2 ASP 7 HB2 ASP 7 12.372 -7.826 -7.030
183 HB3 ASP 7 HB1 ASP 7 10.789 -8.489 -6.602
184 H SER 8 H SER 8 13.231 -6.231 -4.264
185 HA SER 8 HA SER 8 13.090 -8.564 -2.759
186 HB2 SER 8 HB2 SER 8 14.795 -6.100 -2.319
187 HB3 SER 8 HB1 SER 8 15.103 -7.725 -1.670
188 HG SER 8 HG SER 8 16.227 -7.173 -3.649
189 H GLY 9 H GLY 9 10.809 -6.434 -2.323
190 HA2 GLY 9 HA2 GLY 9 10.604 -6.848 0.589
191 HA3 GLY 9 HA1 GLY 9 10.296 -5.265 -0.072
192 H TYR 10 H TYR 10 7.247 -6.234 -1.719
193 HA TYR 10 HA TYR 10 8.219 -4.314 0.109
194 HB2 TYR 10 HB2 TYR 10 9.562 -4.662 -2.420
195 HB3 TYR 10 HB1 TYR 10 8.501 -3.331 -2.637
196 HD1 TYR 10 HD1 TYR 10 8.597 -2.094 0.143
197 HD2 TYR 10 HD2 TYR 10 11.689 -3.846 -2.259
198 HE1 TYR 10 HE1 TYR 10 10.216 -0.559 1.149
199 HE2 TYR 10 HE2 TYR 10 13.337 -2.300 -1.265
200 HH TYR 10 HH TYR 10 13.659 -0.448 0.097
201 H GLU 11 H GLU 11 6.871 -2.560 0.139
202 HA GLU 11 HA GLU 11 5.329 -1.959 -2.233
203 HB2 GLU 11 HB2 GLU 11 3.841 -3.118 -0.502
204 HB3 GLU 11 HB1 GLU 11 4.167 -1.747 0.562
205 HG2 GLU 11 HG2 GLU 11 3.430 -0.433 -1.727
206 HG3 GLU 11 HG1 GLU 11 2.482 -1.925 -1.876
207 H VAL 12 H VAL 12 7.082 -0.564 -2.527
208 HA VAL 12 HA VAL 12 8.644 0.637 -0.699
209 HB VAL 12 HB VAL 12 8.186 1.417 -3.594
210 HG11 VAL 12 HG11 VAL 12 10.629 2.254 -3.390
211 HG12 VAL 12 HG12 VAL 12 9.427 3.246 -2.595
212 HG13 VAL 12 HG13 VAL 12 10.415 2.122 -1.641
213 HG21 VAL 12 HG21 VAL 12 10.124 -0.016 -3.994
214 HG22 VAL 12 HG22 VAL 12 10.295 -0.320 -2.256
215 HG23 VAL 12 HG23 VAL 12 8.905 -0.954 -3.157
216 H HIS 13 H HIS 13 5.613 1.813 -1.880
217 HA HIS 13 HA HIS 13 6.164 4.482 -1.887
218 HB2 HIS 13 HB2 HIS 13 3.397 3.404 -1.308
219 HB3 HIS 13 HB1 HIS 13 3.893 4.834 -2.240
220 HD1 HIS 13 HD1 HIS 13 5.673 3.860 -4.455
221 HD2 HIS 13 HD2 HIS 13 2.619 1.478 -2.833
222 HE1 HIS 13 HE1 HIS 13 5.279 1.955 -6.109
223 H HIS 14 H HIS 14 5.552 2.454 0.842
224 HA HIS 14 HA HIS 14 6.217 4.725 2.530
225 HB2 HIS 14 HB2 HIS 14 4.377 4.529 4.074
226 HB3 HIS 14 HB1 HIS 14 3.752 4.879 2.465
227 HD1 HIS 14 HD1 HIS 14 3.705 2.174 5.124
228 HD2 HIS 14 HD2 HIS 14 2.456 2.850 1.167
229 HE1 HIS 14 HE1 HIS 14 2.033 0.312 4.531
230 H GLN 15 H GLN 15 6.919 1.728 1.676
231 HA GLN 15 HA GLN 15 7.820 0.900 4.320
232 HB2 GLN 15 HB2 GLN 15 7.826 -0.509 1.644
233 HB3 GLN 15 HB1 GLN 15 8.496 -1.163 3.132
234 HG2 GLN 15 HG2 GLN 15 6.277 -1.079 4.199
235 HG3 GLN 15 HG1 GLN 15 5.555 -0.476 2.718
236 HE21 GLN 15 HE21 GLN 15 4.215 -2.493 3.019
237 HE22 GLN 15 HE22 GLN 15 4.836 -3.995 2.355
238 H LYS 16 H LYS 16 10.010 0.164 4.438
239 HA LYS 16 HA LYS 16 11.951 1.328 2.537
240 HB2 LYS 16 HB2 LYS 16 11.941 1.830 5.546
241 HB3 LYS 16 HB1 LYS 16 13.263 2.234 4.436
242 HG2 LYS 16 HG2 LYS 16 11.624 3.638 3.109
243 HG3 LYS 16 HG1 LYS 16 10.448 3.399 4.421
244 HD2 LYS 16 HD2 LYS 16 11.974 4.479 6.020
245 HD3 LYS 16 HD1 LYS 16 13.202 4.640 4.729
246 HE2 LYS 16 HE2 LYS 16 11.676 5.962 3.385
247 HE3 LYS 16 HE1 LYS 16 10.443 5.879 4.663
248 HZ1 LYS 16 HZ1 LYS 16 11.726 7.894 4.729
249 HZ2 LYS 16 HZ2 LYS 16 11.911 7.011 6.109
250 HZ3 LYS 16 HZ3 LYS 16 13.116 7.024 4.986
251 HN1 NH2 17 H2 NH2 17 14.377 -1.087 3.566
252 HN2 NH2 17 H1 NH2 17 14.189 0.563 3.019
Start of MODEL 2
1 H1 ACE 0 H1 ACE 0 -11.365 -3.131 -3.600
2 H2 ACE 0 H2 ACE 0 -10.995 -3.567 -1.919
3 H3 ACE 0 H3 ACE 0 -11.204 -4.837 -3.146
4 H ASP 1 H ASP 1 -12.708 -4.513 -0.611
5 HA ASP 1 HA ASP 1 -15.346 -4.961 -1.594
6 HB2 ASP 1 HB2 ASP 1 -14.190 -5.852 0.546
7 HB3 ASP 1 HB1 ASP 1 -14.622 -4.289 1.267
8 H ALA 2 H ALA 2 -17.218 -3.705 -1.295
9 HA ALA 2 HA ALA 2 -17.199 -0.970 -1.776
10 HB1 ALA 2 HB1 ALA 2 -19.129 -2.456 -2.134
11 HB2 ALA 2 HB2 ALA 2 -19.288 -2.699 -0.376
12 HB3 ALA 2 HB3 ALA 2 -19.581 -1.104 -1.080
13 H GLU 3 H GLU 3 -17.505 -2.660 1.393
14 HA GLU 3 HA GLU 3 -17.880 -0.243 2.879
15 HB2 GLU 3 HB2 GLU 3 -17.782 -1.635 4.813
16 HB3 GLU 3 HB1 GLU 3 -18.694 -2.475 3.560
17 HG2 GLU 3 HG2 GLU 3 -16.380 -3.624 3.024
18 HG3 GLU 3 HG1 GLU 3 -15.896 -3.014 4.595
19 H PHE 4 H PHE 4 -14.958 -1.671 1.631
20 HA PHE 4 HA PHE 4 -13.371 -0.001 3.530
21 HB2 PHE 4 HB2 PHE 4 -12.408 -2.134 1.625
22 HB3 PHE 4 HB1 PHE 4 -11.466 -1.296 2.866
23 HD1 PHE 4 HD2 PHE 4 -13.269 -1.338 5.231
24 HD2 PHE 4 HD1 PHE 4 -12.463 -4.354 2.273
25 HE1 PHE 4 HE2 PHE 4 -13.887 -3.102 6.859
26 HE2 PHE 4 HE1 PHE 4 -13.094 -6.124 3.890
27 HZ PHE 4 HZ PHE 4 -13.807 -5.498 6.196
28 H ARG 5 H ARG 5 -14.405 -0.170 0.182
29 HA ARG 5 HA ARG 5 -12.525 1.880 -0.695
30 HB2 ARG 5 HB2 ARG 5 -15.051 0.687 -1.903
31 HB3 ARG 5 HB1 ARG 5 -14.109 1.955 -2.671
32 HG2 ARG 5 HG2 ARG 5 -13.350 -0.930 -2.266
33 HG3 ARG 5 HG1 ARG 5 -13.445 0.000 -3.747
34 HD2 ARG 5 HD2 ARG 5 -11.321 0.136 -1.590
35 HD3 ARG 5 HD1 ARG 5 -11.144 -0.470 -3.223
36 HE ARG 5 HE ARG 5 -11.920 2.367 -2.880
37 HH11 ARG 5 1HH1 ARG 5 -9.300 0.094 -3.695
38 HH12 ARG 5 1HH2 ARG 5 -8.249 1.374 -4.253
39 HH21 ARG 5 2HH2 ARG 5 -10.500 3.968 -3.610
40 HH22 ARG 5 2HH1 ARG 5 -8.922 3.535 -4.223
41 H ARG 6 H ARG 6 -13.111 2.931 1.435
42 HA ARG 6 HA ARG 6 -15.481 4.643 1.433
43 HB2 ARG 6 HB2 ARG 6 -13.271 4.231 3.471
44 HB3 ARG 6 HB1 ARG 6 -14.763 5.108 3.751
45 HG2 ARG 6 HG2 ARG 6 -14.540 2.125 3.165
46 HG3 ARG 6 HG1 ARG 6 -14.692 2.845 4.753
47 HD2 ARG 6 HD2 ARG 6 -16.859 2.142 4.290
48 HD3 ARG 6 HD1 ARG 6 -16.888 3.853 3.958
49 HE ARG 6 HE ARG 6 -16.661 1.725 1.863
50 HH11 ARG 6 2HH1 ARG 6 -18.038 4.853 2.889
51 HH12 ARG 6 2HH2 ARG 6 -19.038 4.976 1.457
52 HH21 ARG 6 1HH2 ARG 6 -17.983 1.958 0.048
53 HH22 ARG 6 1HH1 ARG 6 -19.013 3.361 -0.115
54 H ASP 7 H ASP 7 -15.293 6.913 1.747
55 HA ASP 7 HA ASP 7 -13.199 8.309 0.385
56 HB2 ASP 7 HB2 ASP 7 -14.334 10.298 1.145
57 HB3 ASP 7 HB1 ASP 7 -15.497 9.129 0.532
58 H SER 8 H SER 8 -13.913 7.785 3.839
59 HA SER 8 HA SER 8 -11.764 9.426 4.759
60 HB2 SER 8 HB2 SER 8 -13.663 7.541 6.206
61 HB3 SER 8 HB1 SER 8 -12.578 8.704 6.990
62 HG SER 8 HG SER 8 -14.647 9.575 6.688
63 H GLY 9 H GLY 9 -10.098 8.087 3.394
64 HA2 GLY 9 HA2 GLY 9 -8.376 6.837 5.271
65 HA3 GLY 9 HA1 GLY 9 -9.110 5.627 4.233
66 H TYR 10 H TYR 10 -6.845 6.608 1.619
67 HA TYR 10 HA TYR 10 -6.978 4.552 3.624
68 HB2 TYR 10 HB2 TYR 10 -9.237 4.957 1.923
69 HB3 TYR 10 HB1 TYR 10 -8.343 3.666 1.183
70 HD1 TYR 10 HD1 TYR 10 -7.327 2.042 3.440
71 HD2 TYR 10 HD2 TYR 10 -11.056 4.135 2.970
72 HE1 TYR 10 HE1 TYR 10 -8.385 0.459 4.992
73 HE2 TYR 10 HE2 TYR 10 -12.137 2.538 4.527
74 HH TYR 10 HH TYR 10 -10.395 -0.169 6.033
75 H GLU 11 H GLU 11 -5.733 2.783 2.910
76 HA GLU 11 HA GLU 11 -5.440 2.472 0.047
77 HB2 GLU 11 HB2 GLU 11 -3.226 3.385 0.934
78 HB3 GLU 11 HB1 GLU 11 -3.125 1.909 1.898
79 HG2 GLU 11 HG2 GLU 11 -3.610 0.735 -0.460
80 HG3 GLU 11 HG1 GLU 11 -2.982 2.264 -1.096
81 H VAL 12 H VAL 12 -6.962 0.983 0.064
82 HA VAL 12 HA VAL 12 -7.730 -0.536 2.255
83 HB VAL 12 HB VAL 12 -8.459 -0.515 -0.679
84 HG11 VAL 12 HG11 VAL 12 -9.013 -2.806 -0.044
85 HG12 VAL 12 HG12 VAL 12 -9.749 -2.246 1.472
86 HG13 VAL 12 HG13 VAL 12 -10.494 -1.846 -0.093
87 HG21 VAL 12 HG21 VAL 12 -9.048 1.387 0.835
88 HG22 VAL 12 HG22 VAL 12 -10.463 0.522 0.253
89 HG23 VAL 12 HG23 VAL 12 -9.868 0.241 1.911
90 H HIS 13 H HIS 13 -5.178 -1.311 0.034
91 HA HIS 13 HA HIS 13 -5.303 -4.075 0.095
92 HB2 HIS 13 HB2 HIS 13 -2.769 -2.393 0.363
93 HB3 HIS 13 HB1 HIS 13 -2.878 -4.056 -0.200
94 HD1 HIS 13 HD1 HIS 13 -2.108 -1.020 -1.697
95 HD2 HIS 13 HD2 HIS 13 -4.935 -4.004 -2.491
96 HE1 HIS 13 HE1 HIS 13 -2.712 -0.788 -4.153
97 H HIS 14 H HIS 14 -4.500 -1.890 2.724
98 HA HIS 14 HA HIS 14 -3.247 -4.049 4.321
99 HB2 HIS 14 HB2 HIS 14 -3.444 -1.050 4.776
100 HB3 HIS 14 HB1 HIS 14 -2.522 -2.194 5.763
101 HD1 HIS 14 HD1 HIS 14 -0.700 -3.728 4.067
102 HD2 HIS 14 HD2 HIS 14 -2.084 0.032 2.848
103 HE1 HIS 14 HE1 HIS 14 0.838 -2.968 2.179
104 H GLN 15 H GLN 15 -6.416 -3.236 3.819
105 HA GLN 15 HA GLN 15 -7.250 -2.943 6.553
106 HB2 GLN 15 HB2 GLN 15 -8.462 -1.884 4.767
107 HB3 GLN 15 HB1 GLN 15 -8.741 -3.430 3.980
108 HG2 GLN 15 HG2 GLN 15 -10.697 -2.656 5.180
109 HG3 GLN 15 HG1 GLN 15 -10.147 -4.196 5.827
110 HE21 GLN 15 HE21 GLN 15 -10.231 -4.251 8.074
111 HE22 GLN 15 HE22 GLN 15 -10.033 -2.859 9.116
112 H LYS 16 H LYS 16 -8.304 -5.475 4.209
113 HA LYS 16 HA LYS 16 -8.933 -7.208 6.400
114 HB2 LYS 16 HB2 LYS 16 -10.293 -6.990 4.395
115 HB3 LYS 16 HB1 LYS 16 -8.995 -7.684 3.400
116 HG2 LYS 16 HG2 LYS 16 -9.183 -9.815 4.483
117 HG3 LYS 16 HG1 LYS 16 -10.200 -9.151 5.783
118 HD2 LYS 16 HD2 LYS 16 -11.994 -8.708 4.141
119 HD3 LYS 16 HD1 LYS 16 -11.017 -9.379 2.853
120 HE2 LYS 16 HE2 LYS 16 -10.882 -11.553 3.966
121 HE3 LYS 16 HE1 LYS 16 -11.729 -10.903 5.383
122 HZ1 LYS 16 HZ1 LYS 16 -13.632 -10.532 4.034
123 HZ2 LYS 16 HZ2 LYS 16 -12.863 -11.094 2.691
124 HZ3 LYS 16 HZ3 LYS 16 -13.192 -12.115 3.939
125 HN1 NH2 17 H2 NH2 17 -6.036 -6.971 4.391
126 HN2 NH2 17 H1 NH2 17 -5.281 -8.414 5.028
127 H1 ACE 0 H1 ACE 0 22.177 6.185 -4.445
128 H2 ACE 0 H2 ACE 0 23.091 6.346 -2.926
129 H3 ACE 0 H3 ACE 0 22.971 4.772 -3.731
130 H ASP 1 H ASP 1 20.460 4.313 -4.263
131 HA ASP 1 HA ASP 1 18.829 4.610 -1.779
132 HB2 ASP 1 HB2 ASP 1 18.168 4.075 -4.712
133 HB3 ASP 1 HB1 ASP 1 17.005 3.880 -3.408
134 H ALA 2 H ALA 2 20.579 2.381 -3.736
135 HA ALA 2 HA ALA 2 19.191 0.105 -3.948
136 HB1 ALA 2 HB1 ALA 2 21.360 -1.065 -3.871
137 HB2 ALA 2 HB2 ALA 2 21.468 0.456 -4.777
138 HB3 ALA 2 HB3 ALA 2 22.102 0.359 -3.118
139 H GLU 3 H GLU 3 20.746 1.143 -0.921
140 HA GLU 3 HA GLU 3 20.682 -1.193 0.561
141 HB2 GLU 3 HB2 GLU 3 20.795 0.288 2.518
142 HB3 GLU 3 HB1 GLU 3 21.907 0.753 1.233
143 HG2 GLU 3 HG2 GLU 3 20.261 2.526 0.506
144 HG3 GLU 3 HG1 GLU 3 19.243 2.091 1.880
145 H PHE 4 H PHE 4 17.970 1.073 0.039
146 HA PHE 4 HA PHE 4 16.241 -0.836 1.540
147 HB2 PHE 4 HB2 PHE 4 14.760 0.880 1.985
148 HB3 PHE 4 HB1 PHE 4 16.344 1.568 2.319
149 HD1 PHE 4 HD1 PHE 4 13.443 1.589 0.053
150 HD2 PHE 4 HD2 PHE 4 17.321 3.249 0.817
151 HE1 PHE 4 HE1 PHE 4 12.892 3.531 -1.423
152 HE2 PHE 4 HE2 PHE 4 16.789 5.176 -0.662
153 HZ PHE 4 HZ PHE 4 14.582 5.312 -1.796
154 H ARG 5 H ARG 5 17.033 0.405 -1.632
155 HA ARG 5 HA ARG 5 14.567 -0.690 -2.778
156 HB2 ARG 5 HB2 ARG 5 17.027 0.553 -4.028
157 HB3 ARG 5 HB1 ARG 5 15.665 -0.092 -4.949
158 HG2 ARG 5 HG2 ARG 5 15.638 2.239 -3.012
159 HG3 ARG 5 HG1 ARG 5 15.384 2.292 -4.756
160 HD2 ARG 5 HD2 ARG 5 13.518 1.128 -2.644
161 HD3 ARG 5 HD1 ARG 5 13.288 2.599 -3.548
162 HE ARG 5 HE ARG 5 13.137 -0.182 -4.600
163 HH11 ARG 5 2HH1 ARG 5 12.439 3.255 -5.131
164 HH12 ARG 5 2HH2 ARG 5 11.217 2.921 -6.336
165 HH21 ARG 5 1HH1 ARG 5 11.491 -0.559 -6.099
166 HH22 ARG 5 1HH2 ARG 5 10.680 0.786 -6.872
167 H ARG 6 H ARG 6 15.465 -2.468 -1.244
168 HA ARG 6 HA ARG 6 17.120 -4.531 -2.306
169 HB2 ARG 6 HB2 ARG 6 14.881 -4.430 -0.271
170 HB3 ARG 6 HB1 ARG 6 15.994 -5.797 -0.442
171 HG2 ARG 6 HG2 ARG 6 16.752 -2.957 0.414
172 HG3 ARG 6 HG1 ARG 6 16.417 -4.306 1.487
173 HD2 ARG 6 HD2 ARG 6 18.707 -4.197 1.454
174 HD3 ARG 6 HD1 ARG 6 18.297 -5.578 0.436
175 HE ARG 6 HE ARG 6 18.997 -2.851 -0.612
176 HH11 ARG 6 1HH2 ARG 6 19.518 -6.366 -0.786
177 HH12 ARG 6 1HH1 ARG 6 20.512 -6.244 -2.216
178 HH21 ARG 6 2HH1 ARG 6 20.278 -2.772 -2.468
179 HH22 ARG 6 2HH2 ARG 6 20.941 -4.242 -3.149
180 H ASP 7 H ASP 7 16.368 -6.543 -3.163
181 HA ASP 7 HA ASP 7 14.236 -6.449 -5.038
182 HB2 ASP 7 HB2 ASP 7 14.696 -8.942 -5.171
183 HB3 ASP 7 HB1 ASP 7 16.038 -7.858 -5.523
184 H SER 8 H SER 8 14.403 -7.868 -1.780
185 HA SER 8 HA SER 8 11.960 -9.309 -2.108
186 HB2 SER 8 HB2 SER 8 13.672 -8.821 0.355
187 HB3 SER 8 HB1 SER 8 12.418 -10.067 0.172
188 HG SER 8 HG SER 8 14.717 -9.844 -1.474
189 H GLY 9 H GLY 9 9.886 -8.395 -1.909
190 HA2 GLY 9 HA2 GLY 9 8.803 -7.246 0.303
191 HA3 GLY 9 HA1 GLY 9 9.516 -5.884 -0.538
192 H TYR 10 H TYR 10 6.703 -5.941 -2.810
193 HA TYR 10 HA TYR 10 7.642 -4.506 -0.502
194 HB2 TYR 10 HB2 TYR 10 9.428 -4.772 -2.658
195 HB3 TYR 10 HB1 TYR 10 8.649 -3.256 -2.993
196 HD1 TYR 10 HD2 TYR 10 8.272 -2.390 0.025
197 HD2 TYR 10 HD1 TYR 10 11.559 -4.044 -2.208
198 HE1 TYR 10 HE2 TYR 10 9.824 -1.295 1.556
199 HE2 TYR 10 HE1 TYR 10 13.140 -2.988 -0.642
200 HH TYR 10 HH TYR 10 13.368 -1.570 1.211
201 H GLU 11 H GLU 11 6.569 -2.560 -0.295
202 HA GLU 11 HA GLU 11 5.349 -1.346 -2.671
203 HB2 GLU 11 HB2 GLU 11 3.624 -2.580 -1.256
204 HB3 GLU 11 HB1 GLU 11 3.977 -1.423 0.028
205 HG2 GLU 11 HG2 GLU 11 3.531 0.329 -1.957
206 HG3 GLU 11 HG1 GLU 11 2.664 -1.045 -2.669
207 H VAL 12 H VAL 12 7.407 -0.315 -2.576
208 HA VAL 12 HA VAL 12 8.846 0.536 -0.475
209 HB VAL 12 HB VAL 12 8.779 1.475 -3.348
210 HG11 VAL 12 HG11 VAL 12 11.089 2.313 -3.013
211 HG12 VAL 12 HG12 VAL 12 9.916 3.279 -2.143
212 HG13 VAL 12 HG13 VAL 12 10.911 2.093 -1.259
213 HG21 VAL 12 HG21 VAL 12 10.705 -0.037 -3.535
214 HG22 VAL 12 HG22 VAL 12 10.662 -0.357 -1.792
215 HG23 VAL 12 HG23 VAL 12 9.344 -0.914 -2.849
216 H HIS 13 H HIS 13 6.174 2.449 -1.855
217 HA HIS 13 HA HIS 13 7.139 4.938 -0.924
218 HB2 HIS 13 HB2 HIS 13 4.350 4.035 -1.713
219 HB3 HIS 13 HB1 HIS 13 4.757 5.700 -1.302
220 HD1 HIS 13 HD1 HIS 13 3.713 5.389 -4.129
221 HD2 HIS 13 HD2 HIS 13 7.759 5.007 -3.064
222 HE1 HIS 13 HE1 HIS 13 5.079 5.890 -6.227
223 H HIS 14 H HIS 14 5.906 2.379 0.968
224 HA HIS 14 HA HIS 14 5.010 4.102 3.183
225 HB2 HIS 14 HB2 HIS 14 5.507 1.118 2.878
226 HB3 HIS 14 HB1 HIS 14 5.099 1.862 4.420
227 HD1 HIS 14 HD1 HIS 14 2.669 3.223 4.475
228 HD2 HIS 14 HD2 HIS 14 3.483 0.533 1.357
229 HE1 HIS 14 HE1 HIS 14 0.416 2.638 3.412
230 H GLN 15 H GLN 15 8.103 2.845 2.040
231 HA GLN 15 HA GLN 15 8.946 2.195 4.637
232 HB2 GLN 15 HB2 GLN 15 10.703 1.142 3.733
233 HB3 GLN 15 HB1 GLN 15 9.537 1.097 2.447
234 HG2 GLN 15 HG2 GLN 15 11.492 1.614 1.316
235 HG3 GLN 15 HG1 GLN 15 10.779 3.208 1.529
236 HE21 GLN 15 HE22 GLN 15 12.649 4.536 1.746
237 HE22 GLN 15 HE21 GLN 15 13.929 4.237 2.898
238 H LYS 16 H LYS 16 10.552 2.791 5.881
239 HA LYS 16 HA LYS 16 11.238 5.694 5.934
240 HB2 LYS 16 HB2 LYS 16 9.959 3.879 8.017
241 HB3 LYS 16 HB1 LYS 16 10.749 5.398 8.457
242 HG2 LYS 16 HG2 LYS 16 9.274 6.693 7.068
243 HG3 LYS 16 HG1 LYS 16 8.496 5.256 6.408
244 HD2 LYS 16 HD2 LYS 16 8.446 6.017 9.353
245 HD3 LYS 16 HD1 LYS 16 7.185 6.464 8.206
246 HE2 LYS 16 HE2 LYS 16 7.991 3.605 8.896
247 HE3 LYS 16 HE1 LYS 16 6.619 4.482 9.589
248 HZ1 LYS 16 HZ1 LYS 16 5.766 4.728 7.340
249 HZ2 LYS 16 HZ2 LYS 16 6.957 3.740 6.790
250 HZ3 LYS 16 HZ3 LYS 16 5.841 3.164 7.851
251 HN1 NH2 17 H2 NH2 17 12.562 2.559 5.892
252 HN2 NH2 17 H1 NH2 17 14.034 2.910 6.771
Start of MODEL 3
1 H1 ACE 0 H1 ACE 0 -9.682 -3.268 -2.991
2 H2 ACE 0 H2 ACE 0 -10.795 -3.730 -1.683
3 H3 ACE 0 H3 ACE 0 -10.237 -4.953 -2.831
4 H ASP 1 H ASP 1 -12.829 -4.910 -2.572
5 HA ASP 1 HA ASP 1 -14.047 -4.130 -5.010
6 HB2 ASP 1 HB2 ASP 1 -14.632 -5.975 -3.229
7 HB3 ASP 1 HB1 ASP 1 -15.547 -4.693 -2.439
8 H ALA 2 H ALA 2 -16.155 -2.729 -4.954
9 HA ALA 2 HA ALA 2 -15.314 -0.107 -4.794
10 HB1 ALA 2 HB1 ALA 2 -17.710 0.424 -5.253
11 HB2 ALA 2 HB2 ALA 2 -17.107 -0.907 -6.259
12 HB3 ALA 2 HB3 ALA 2 -18.128 -1.258 -4.847
13 H GLU 3 H GLU 3 -17.271 -1.865 -2.414
14 HA GLU 3 HA GLU 3 -17.864 0.238 -0.611
15 HB2 GLU 3 HB2 GLU 3 -18.344 -1.591 0.927
16 HB3 GLU 3 HB1 GLU 3 -18.960 -1.966 -0.690
17 HG2 GLU 3 HG2 GLU 3 -16.821 -3.301 -1.087
18 HG3 GLU 3 HG1 GLU 3 -16.426 -3.023 0.618
19 H PHE 4 H PHE 4 -14.802 -1.143 -1.274
20 HA PHE 4 HA PHE 4 -13.683 -0.039 1.248
21 HB2 PHE 4 HB2 PHE 4 -12.400 -1.928 -0.749
22 HB3 PHE 4 HB1 PHE 4 -11.735 -1.383 0.793
23 HD1 PHE 4 HD1 PHE 4 -13.216 -1.791 2.910
24 HD2 PHE 4 HD2 PHE 4 -13.713 -3.904 -0.793
25 HE1 PHE 4 HE1 PHE 4 -14.366 -3.635 4.119
26 HE2 PHE 4 HE2 PHE 4 -14.855 -5.760 0.407
27 HZ PHE 4 HZ PHE 4 -15.167 -5.619 2.883
28 H ARG 5 H ARG 5 -13.706 0.326 -2.276
29 HA ARG 5 HA ARG 5 -11.523 2.183 -2.393
30 HB2 ARG 5 HB2 ARG 5 -13.874 1.723 -4.246
31 HB3 ARG 5 HB1 ARG 5 -12.463 2.701 -4.642
32 HG2 ARG 5 HG2 ARG 5 -12.568 -0.293 -4.248
33 HG3 ARG 5 HG1 ARG 5 -12.193 0.593 -5.708
34 HD2 ARG 5 HD2 ARG 5 -10.468 0.319 -3.222
35 HD3 ARG 5 HD1 ARG 5 -10.150 -0.358 -4.812
36 HE ARG 5 HE ARG 5 -9.638 2.334 -3.870
37 HH11 ARG 5 1HH1 ARG 5 -10.130 0.497 -6.874
38 HH12 ARG 5 1HH2 ARG 5 -9.297 1.691 -7.842
39 HH21 ARG 5 2HH2 ARG 5 -8.603 3.838 -5.159
40 HH22 ARG 5 2HH1 ARG 5 -8.454 3.576 -6.881
41 H ARG 6 H ARG 6 -13.836 2.662 -0.387
42 HA ARG 6 HA ARG 6 -15.103 5.108 -0.803
43 HB2 ARG 6 HB2 ARG 6 -13.838 4.000 1.730
44 HB3 ARG 6 HB1 ARG 6 -15.101 5.232 1.659
45 HG2 ARG 6 HG2 ARG 6 -15.333 2.327 0.792
46 HG3 ARG 6 HG1 ARG 6 -15.950 3.019 2.278
47 HD2 ARG 6 HD2 ARG 6 -17.872 2.978 1.021
48 HD3 ARG 6 HD1 ARG 6 -17.298 4.616 0.697
49 HE ARG 6 HE ARG 6 -16.701 2.305 -1.115
50 HH11 ARG 6 2HH1 ARG 6 -18.093 5.577 -0.771
51 HH12 ARG 6 2HH2 ARG 6 -18.361 5.733 -2.490
52 HH21 ARG 6 1HH2 ARG 6 -17.075 2.588 -3.302
53 HH22 ARG 6 1HH1 ARG 6 -17.799 4.061 -3.902
54 H ASP 7 H ASP 7 -14.486 7.220 -0.556
55 HA ASP 7 HA ASP 7 -11.725 8.060 -0.555
56 HB2 ASP 7 HB2 ASP 7 -13.964 9.220 -1.430
57 HB3 ASP 7 HB1 ASP 7 -14.057 9.825 0.219
58 H SER 8 H SER 8 -14.081 7.226 1.870
59 HA SER 8 HA SER 8 -13.417 8.834 4.002
60 HB2 SER 8 HB2 SER 8 -14.475 5.980 4.011
61 HB3 SER 8 HB1 SER 8 -14.646 7.168 5.318
62 HG SER 8 HG SER 8 -16.404 7.665 4.300
63 H GLY 9 H GLY 9 -11.117 6.726 2.714
64 HA2 GLY 9 HA2 GLY 9 -9.698 6.541 5.319
65 HA3 GLY 9 HA1 GLY 9 -9.688 5.233 4.136
66 H TYR 10 H TYR 10 -7.200 6.927 2.161
67 HA TYR 10 HA TYR 10 -7.638 4.518 3.641
68 HB2 TYR 10 HB2 TYR 10 -9.510 5.209 1.595
69 HB3 TYR 10 HB1 TYR 10 -8.418 4.106 0.829
70 HD1 TYR 10 HD1 TYR 10 -7.741 2.203 3.070
71 HD2 TYR 10 HD2 TYR 10 -11.465 4.099 2.061
72 HE1 TYR 10 HE1 TYR 10 -8.950 0.325 4.053
73 HE2 TYR 10 HE2 TYR 10 -12.693 2.195 2.997
74 HH TYR 10 HH TYR 10 -12.537 0.113 3.995
75 H GLU 11 H GLU 11 -6.044 3.014 3.179
76 HA GLU 11 HA GLU 11 -4.973 3.076 0.458
77 HB2 GLU 11 HB2 GLU 11 -3.214 3.941 2.101
78 HB3 GLU 11 HB1 GLU 11 -3.182 2.311 2.774
79 HG2 GLU 11 HG2 GLU 11 -3.050 1.850 0.015
80 HG3 GLU 11 HG1 GLU 11 -2.192 3.372 0.159
81 H VAL 12 H VAL 12 -6.694 1.708 0.114
82 HA VAL 12 HA VAL 12 -7.861 -0.177 1.655
83 HB VAL 12 HB VAL 12 -7.678 0.073 -1.367
84 HG11 VAL 12 HG11 VAL 12 -8.439 -2.221 -0.977
85 HG12 VAL 12 HG12 VAL 12 -9.558 -1.677 0.278
86 HG13 VAL 12 HG13 VAL 12 -9.831 -1.240 -1.425
87 HG21 VAL 12 HG21 VAL 12 -9.887 1.087 -1.071
88 HG22 VAL 12 HG22 VAL 12 -9.801 0.773 0.688
89 HG23 VAL 12 HG23 VAL 12 -8.713 1.944 -0.071
90 H HIS 13 H HIS 13 -4.933 -0.686 -0.208
91 HA HIS 13 HA HIS 13 -4.945 -3.443 -0.433
92 HB2 HIS 13 HB2 HIS 13 -3.275 -2.233 -1.560
93 HB3 HIS 13 HB1 HIS 13 -2.872 -1.278 -0.132
94 HD1 HIS 13 HD1 HIS 13 -0.821 -2.002 1.203
95 HD2 HIS 13 HD2 HIS 13 -2.362 -4.969 -1.339
96 HE1 HIS 13 HE1 HIS 13 0.796 -3.970 1.317
97 H HIS 14 H HIS 14 -4.429 -1.539 2.560
98 HA HIS 14 HA HIS 14 -3.355 -3.906 3.961
99 HB2 HIS 14 HB2 HIS 14 -3.892 -1.056 4.800
100 HB3 HIS 14 HB1 HIS 14 -3.213 -2.288 5.876
101 HD1 HIS 14 HD1 HIS 14 -0.827 -3.456 4.799
102 HD2 HIS 14 HD2 HIS 14 -2.177 0.279 3.453
103 HE1 HIS 14 HE1 HIS 14 1.152 -2.358 3.615
104 H GLN 15 H GLN 15 -6.486 -3.091 3.177
105 HA GLN 15 HA GLN 15 -7.595 -4.280 5.653
106 HB2 GLN 15 HB2 GLN 15 -8.377 -1.726 4.214
107 HB3 GLN 15 HB1 GLN 15 -9.511 -2.594 5.244
108 HG2 GLN 15 HG2 GLN 15 -6.819 -1.528 6.179
109 HG3 GLN 15 HG1 GLN 15 -8.369 -0.728 6.429
110 HE21 GLN 15 HE21 GLN 15 -6.141 -3.031 7.678
111 HE22 GLN 15 HE22 GLN 15 -7.150 -3.644 8.973
112 H LYS 16 H LYS 16 -8.737 -3.008 2.522
113 HA LYS 16 HA LYS 16 -10.011 -3.771 0.920
114 HB2 LYS 16 HB2 LYS 16 -9.283 -5.783 -0.230
115 HB3 LYS 16 HB1 LYS 16 -7.984 -4.725 0.243
116 HG2 LYS 16 HG2 LYS 16 -7.155 -6.875 0.531
117 HG3 LYS 16 HG1 LYS 16 -7.435 -6.308 2.146
118 HD2 LYS 16 HD2 LYS 16 -9.763 -7.600 1.892
119 HD3 LYS 16 HD1 LYS 16 -8.981 -8.317 0.487
120 HE2 LYS 16 HE2 LYS 16 -8.517 -9.867 2.160
121 HE3 LYS 16 HE1 LYS 16 -7.044 -8.875 2.190
122 HZ1 LYS 16 HZ1 LYS 16 -8.018 -7.652 4.009
123 HZ2 LYS 16 HZ2 LYS 16 -9.384 -8.562 3.951
124 HZ3 LYS 16 HZ3 LYS 16 -7.952 -9.253 4.381
125 HN1 NH2 17 H2 NH2 17 -10.981 -4.681 3.863
126 HN2 NH2 17 H1 NH2 17 -12.340 -5.678 3.398
127 H1 ACE 0 H1 ACE 0 8.433 5.208 -4.126
128 H2 ACE 0 H2 ACE 0 7.737 6.412 -5.221
129 H3 ACE 0 H3 ACE 0 7.213 4.716 -5.329
130 H ASP 1 H ASP 1 10.395 6.279 -5.060
131 HA ASP 1 HA ASP 1 11.092 6.543 -7.677
132 HB2 ASP 1 HB2 ASP 1 12.111 7.430 -5.459
133 HB3 ASP 1 HB1 ASP 1 13.089 5.970 -5.478
134 H ALA 2 H ALA 2 12.631 5.545 -9.047
135 HA ALA 2 HA ALA 2 12.412 2.846 -9.637
136 HB1 ALA 2 HB1 ALA 2 13.291 4.683 -11.106
137 HB2 ALA 2 HB2 ALA 2 14.785 4.680 -10.163
138 HB3 ALA 2 HB3 ALA 2 14.330 3.239 -11.096
139 H GLU 3 H GLU 3 14.952 4.457 -7.654
140 HA GLU 3 HA GLU 3 16.631 2.206 -7.301
141 HB2 GLU 3 HB2 GLU 3 17.562 3.467 -5.422
142 HB3 GLU 3 HB1 GLU 3 17.309 4.519 -6.822
143 HG2 GLU 3 HG2 GLU 3 15.207 5.344 -5.828
144 HG3 GLU 3 HG1 GLU 3 15.409 4.287 -4.447
145 H PHE 4 H PHE 4 13.519 2.843 -5.898
146 HA PHE 4 HA PHE 4 13.897 0.760 -3.810
147 HB2 PHE 4 HB2 PHE 4 11.599 2.684 -4.222
148 HB3 PHE 4 HB1 PHE 4 11.903 1.670 -2.810
149 HD1 PHE 4 HD1 PHE 4 14.719 2.106 -2.193
150 HD2 PHE 4 HD2 PHE 4 11.780 4.892 -3.619
151 HE1 PHE 4 HE1 PHE 4 16.002 3.972 -1.177
152 HE2 PHE 4 HE2 PHE 4 13.082 6.768 -2.639
153 HZ PHE 4 HZ PHE 4 15.194 6.300 -1.410
154 H ARG 5 H ARG 5 12.552 1.231 -6.953
155 HA ARG 5 HA ARG 5 10.610 -0.932 -6.787
156 HB2 ARG 5 HB2 ARG 5 11.800 0.557 -9.146
157 HB3 ARG 5 HB1 ARG 5 10.541 -0.664 -9.244
158 HG2 ARG 5 HG2 ARG 5 10.333 2.094 -8.028
159 HG3 ARG 5 HG1 ARG 5 9.453 1.453 -9.400
160 HD2 ARG 5 HD2 ARG 5 9.126 0.629 -6.505
161 HD3 ARG 5 HD1 ARG 5 8.009 1.615 -7.412
162 HE ARG 5 HE ARG 5 8.451 -1.303 -7.647
163 HH11 ARG 5 2HH2 ARG 5 6.760 1.531 -8.980
164 HH12 ARG 5 2HH1 ARG 5 5.669 0.544 -9.927
165 HH21 ARG 5 1HH1 ARG 5 7.015 -2.510 -8.888
166 HH22 ARG 5 1HH2 ARG 5 5.819 -1.711 -9.883
167 H ARG 6 H ARG 6 12.742 -1.862 -5.613
168 HA ARG 6 HA ARG 6 14.507 -3.363 -7.360
169 HB2 ARG 6 HB2 ARG 6 14.280 -3.156 -4.344
170 HB3 ARG 6 HB1 ARG 6 15.619 -3.890 -5.223
171 HG2 ARG 6 HG2 ARG 6 14.811 -0.969 -5.254
172 HG3 ARG 6 HG1 ARG 6 16.178 -1.660 -4.416
173 HD2 ARG 6 HD2 ARG 6 17.230 -0.774 -6.213
174 HD3 ARG 6 HD1 ARG 6 16.989 -2.414 -6.783
175 HE ARG 6 HE ARG 6 15.328 -0.022 -7.505
176 HH11 ARG 6 1HH2 ARG 6 16.678 -3.172 -8.535
177 HH12 ARG 6 1HH1 ARG 6 16.233 -2.900 -10.206
178 HH21 ARG 6 2HH1 ARG 6 14.796 0.232 -9.668
179 HH22 ARG 6 2HH2 ARG 6 15.159 -1.021 -10.827
180 H ASP 7 H ASP 7 14.938 -5.750 -6.543
181 HA ASP 7 HA ASP 7 12.585 -7.093 -7.349
182 HB2 ASP 7 HB2 ASP 7 13.936 -9.096 -7.303
183 HB3 ASP 7 HB1 ASP 7 14.833 -7.756 -8.004
184 H SER 8 H SER 8 13.978 -6.806 -4.063
185 HA SER 8 HA SER 8 11.958 -8.743 -3.073
186 HB2 SER 8 HB2 SER 8 14.670 -7.892 -2.056
187 HB3 SER 8 HB1 SER 8 13.546 -8.911 -1.128
188 HG SER 8 HG SER 8 15.124 -10.038 -2.470
189 H GLY 9 H GLY 9 10.318 -8.118 -1.823
190 HA2 GLY 9 HA2 GLY 9 10.251 -6.794 0.513
191 HA3 GLY 9 HA1 GLY 9 10.088 -5.487 -0.645
192 H TYR 10 H TYR 10 6.657 -6.573 -1.276
193 HA TYR 10 HA TYR 10 7.946 -4.394 0.012
194 HB2 TYR 10 HB2 TYR 10 8.761 -5.038 -2.679
195 HB3 TYR 10 HB1 TYR 10 7.706 -3.672 -2.810
196 HD1 TYR 10 HD1 TYR 10 8.377 -2.154 -0.263
197 HD2 TYR 10 HD2 TYR 10 10.861 -4.224 -3.106
198 HE1 TYR 10 HE1 TYR 10 10.237 -0.665 0.301
199 HE2 TYR 10 HE2 TYR 10 12.703 -2.654 -2.641
200 HH TYR 10 HH TYR 10 12.430 -0.039 -0.239
201 H GLU 11 H GLU 11 6.527 -2.779 0.274
202 HA GLU 11 HA GLU 11 4.887 -2.190 -2.043
203 HB2 GLU 11 HB2 GLU 11 3.283 -2.874 -0.225
204 HB3 GLU 11 HB1 GLU 11 3.975 -1.600 0.778
205 HG2 GLU 11 HG2 GLU 11 3.379 -0.039 -1.285
206 HG3 GLU 11 HG1 GLU 11 2.291 -1.356 -1.738
207 H VAL 12 H VAL 12 6.239 -0.728 -2.832
208 HA VAL 12 HA VAL 12 8.344 0.459 -1.454
209 HB VAL 12 HB VAL 12 7.147 0.815 -4.202
210 HG11 VAL 12 HG11 VAL 12 9.617 2.179 -3.089
211 HG12 VAL 12 HG12 VAL 12 9.302 1.975 -4.827
212 HG13 VAL 12 HG13 VAL 12 8.201 2.936 -3.843
213 HG21 VAL 12 HG21 VAL 12 9.682 -0.434 -3.082
214 HG22 VAL 12 HG22 VAL 12 8.236 -1.326 -3.597
215 HG23 VAL 12 HG23 VAL 12 9.192 -0.452 -4.785
216 H HIS 13 H HIS 13 5.079 1.639 -1.727
217 HA HIS 13 HA HIS 13 5.628 4.387 -1.465
218 HB2 HIS 13 HB2 HIS 13 3.280 2.985 -0.140
219 HB3 HIS 13 HB1 HIS 13 3.338 4.617 -0.794
220 HD1 HIS 13 HD1 HIS 13 1.470 1.899 -1.597
221 HD2 HIS 13 HD2 HIS 13 4.449 3.907 -3.766
222 HE1 HIS 13 HE1 HIS 13 1.113 1.298 -4.041
223 H HIS 14 H HIS 14 5.922 1.759 0.849
224 HA HIS 14 HA HIS 14 5.956 3.587 3.161
225 HB2 HIS 14 HB2 HIS 14 6.043 0.565 2.858
226 HB3 HIS 14 HB1 HIS 14 6.171 1.398 4.403
227 HD1 HIS 14 HD1 HIS 14 4.017 3.386 4.636
228 HD2 HIS 14 HD2 HIS 14 3.622 0.099 2.083
229 HE1 HIS 14 HE1 HIS 14 1.561 3.291 3.964
230 H GLN 15 H GLN 15 8.308 2.314 0.929
231 HA GLN 15 HA GLN 15 10.556 2.073 2.554
232 HB2 GLN 15 HB2 GLN 15 10.333 1.534 0.115
233 HB3 GLN 15 HB1 GLN 15 10.312 3.251 -0.219
234 HG2 GLN 15 HG2 GLN 15 12.485 2.359 -0.652
235 HG3 GLN 15 HG1 GLN 15 12.586 3.519 0.661
236 HE21 GLN 15 HE22 GLN 15 14.725 2.432 1.049
237 HE22 GLN 15 HE21 GLN 15 14.764 0.928 1.943
238 H LYS 16 H LYS 16 8.891 4.920 1.306
239 HA LYS 16 HA LYS 16 10.571 6.736 2.970
240 HB2 LYS 16 HB2 LYS 16 9.504 7.282 0.176
241 HB3 LYS 16 HB1 LYS 16 10.418 8.401 1.171
242 HG2 LYS 16 HG2 LYS 16 11.473 5.783 0.014
243 HG3 LYS 16 HG1 LYS 16 11.763 7.382 -0.631
244 HD2 LYS 16 HD2 LYS 16 12.722 6.478 2.119
245 HD3 LYS 16 HD1 LYS 16 13.676 6.448 0.637
246 HE2 LYS 16 HE2 LYS 16 13.284 8.925 0.398
247 HE3 LYS 16 HE1 LYS 16 12.518 8.903 1.998
248 HZ1 LYS 16 HZ1 LYS 16 14.579 8.061 2.890
249 HZ2 LYS 16 HZ2 LYS 16 15.279 8.095 1.400
250 HZ3 LYS 16 HZ3 LYS 16 14.823 9.500 2.123
251 HN1 NH2 17 H2 NH2 17 9.351 8.880 3.338
252 HN2 NH2 17 H1 NH2 17 7.631 8.755 3.623
Start of MODEL 4
1 H1 ACE 0 H1 ACE 0 -13.094 -3.393 -6.527
2 H2 ACE 0 H2 ACE 0 -12.802 -1.951 -7.522
3 H3 ACE 0 H3 ACE 0 -12.092 -2.065 -5.896
4 H ASP 1 H ASP 1 -14.044 -2.733 -4.198
5 HA ASP 1 HA ASP 1 -16.615 -1.623 -4.567
6 HB2 ASP 1 HB2 ASP 1 -14.963 -2.071 -2.067
7 HB3 ASP 1 HB1 ASP 1 -16.651 -1.547 -2.057
8 H ALA 2 H ALA 2 -17.181 0.368 -4.926
9 HA ALA 2 HA ALA 2 -15.498 2.619 -4.693
10 HB1 ALA 2 HB1 ALA 2 -17.309 2.455 -6.321
11 HB2 ALA 2 HB2 ALA 2 -18.515 2.370 -5.019
12 HB3 ALA 2 HB3 ALA 2 -17.579 3.860 -5.272
13 H GLU 3 H GLU 3 -18.136 1.408 -2.577
14 HA GLU 3 HA GLU 3 -18.326 3.626 -0.887
15 HB2 GLU 3 HB2 GLU 3 -19.480 2.136 0.624
16 HB3 GLU 3 HB1 GLU 3 -19.940 1.775 -1.044
17 HG2 GLU 3 HG2 GLU 3 -18.255 -0.088 -1.059
18 HG3 GLU 3 HG1 GLU 3 -17.960 0.243 0.662
19 H PHE 4 H PHE 4 -15.784 1.176 -0.957
20 HA PHE 4 HA PHE 4 -14.678 2.145 1.616
21 HB2 PHE 4 HB2 PHE 4 -13.967 -0.143 -0.253
22 HB3 PHE 4 HB1 PHE 4 -12.960 0.327 1.117
23 HD1 PHE 4 HD1 PHE 4 -13.816 0.269 3.423
24 HD2 PHE 4 HD2 PHE 4 -16.095 -1.245 0.132
25 HE1 PHE 4 HE1 PHE 4 -15.331 -0.906 5.023
26 HE2 PHE 4 HE2 PHE 4 -17.611 -2.439 1.704
27 HZ PHE 4 HZ PHE 4 -17.206 -2.288 4.162
28 H ARG 5 H ARG 5 -14.191 2.758 -1.814
29 HA ARG 5 HA ARG 5 -11.412 3.278 -1.595
30 HB2 ARG 5 HB2 ARG 5 -13.249 2.847 -3.652
31 HB3 ARG 5 HB1 ARG 5 -12.866 4.541 -3.848
32 HG2 ARG 5 HG2 ARG 5 -11.382 3.091 -5.179
33 HG3 ARG 5 HG1 ARG 5 -10.486 4.041 -3.993
34 HD2 ARG 5 HD2 ARG 5 -9.837 1.555 -4.338
35 HD3 ARG 5 HD1 ARG 5 -9.943 2.170 -2.687
36 HE ARG 5 HE ARG 5 -12.433 1.251 -3.022
37 HH11 ARG 5 1HH1 ARG 5 -9.325 -0.424 -3.578
38 HH12 ARG 5 1HH2 ARG 5 -10.011 -1.987 -3.200
39 HH21 ARG 5 2HH2 ARG 5 -13.237 -0.779 -2.601
40 HH22 ARG 5 2HH1 ARG 5 -12.201 -2.184 -2.652
41 H ARG 6 H ARG 6 -13.206 4.824 0.251
42 HA ARG 6 HA ARG 6 -13.656 7.438 -0.618
43 HB2 ARG 6 HB2 ARG 6 -13.534 6.175 2.143
44 HB3 ARG 6 HB1 ARG 6 -14.233 7.766 1.805
45 HG2 ARG 6 HG2 ARG 6 -15.191 5.085 0.790
46 HG3 ARG 6 HG1 ARG 6 -15.956 6.083 2.026
47 HD2 ARG 6 HD2 ARG 6 -17.291 6.653 0.271
48 HD3 ARG 6 HD1 ARG 6 -16.054 7.885 0.049
49 HE ARG 6 HE ARG 6 -16.187 5.254 -1.395
50 HH11 ARG 6 2HH1 ARG 6 -15.481 8.751 -1.618
51 HH12 ARG 6 2HH2 ARG 6 -15.101 8.641 -3.320
52 HH21 ARG 6 1HH2 ARG 6 -15.692 5.228 -3.601
53 HH22 ARG 6 1HH1 ARG 6 -15.238 6.702 -4.421
54 H ASP 7 H ASP 7 -12.978 9.425 0.366
55 HA ASP 7 HA ASP 7 -10.191 9.963 0.728
56 HB2 ASP 7 HB2 ASP 7 -12.762 11.414 1.492
57 HB3 ASP 7 HB1 ASP 7 -11.157 12.096 1.772
58 H SER 8 H SER 8 -12.523 8.515 2.791
59 HA SER 8 HA SER 8 -11.751 9.232 5.358
60 HB2 SER 8 HB2 SER 8 -12.835 6.575 4.377
61 HB3 SER 8 HB1 SER 8 -13.005 7.272 6.003
62 HG SER 8 HG SER 8 -14.843 7.639 4.698
63 H GLY 9 H GLY 9 -9.681 7.660 3.165
64 HA2 GLY 9 HA2 GLY 9 -7.836 7.052 5.331
65 HA3 GLY 9 HA1 GLY 9 -8.262 5.699 4.293
66 H TYR 10 H TYR 10 -6.211 7.021 1.597
67 HA TYR 10 HA TYR 10 -6.744 4.720 3.241
68 HB2 TYR 10 HB2 TYR 10 -8.730 5.760 1.421
69 HB3 TYR 10 HB1 TYR 10 -8.070 4.340 0.677
70 HD1 TYR 10 HD1 TYR 10 -7.530 2.561 3.064
71 HD2 TYR 10 HD2 TYR 10 -10.829 5.182 2.166
72 HE1 TYR 10 HE1 TYR 10 -9.005 1.156 4.415
73 HE2 TYR 10 HE2 TYR 10 -12.305 3.814 3.559
74 HH TYR 10 HH TYR 10 -11.175 0.839 5.210
75 H GLU 11 H GLU 11 -5.697 2.997 2.655
76 HA GLU 11 HA GLU 11 -5.180 2.567 -0.172
77 HB2 GLU 11 HB2 GLU 11 -2.979 3.195 0.936
78 HB3 GLU 11 HB1 GLU 11 -3.198 1.807 2.005
79 HG2 GLU 11 HG2 GLU 11 -3.473 0.474 -0.286
80 HG3 GLU 11 HG1 GLU 11 -2.677 1.894 -0.979
81 H VAL 12 H VAL 12 -7.139 1.473 -0.029
82 HA VAL 12 HA VAL 12 -8.253 0.195 2.094
83 HB VAL 12 HB VAL 12 -8.725 -0.131 -0.879
84 HG11 VAL 12 HG11 VAL 12 -10.366 -1.330 1.401
85 HG12 VAL 12 HG12 VAL 12 -10.973 -1.116 -0.250
86 HG13 VAL 12 HG13 VAL 12 -9.615 -2.201 0.040
87 HG21 VAL 12 HG21 VAL 12 -9.260 2.067 0.223
88 HG22 VAL 12 HG22 VAL 12 -10.692 1.240 -0.401
89 HG23 VAL 12 HG23 VAL 12 -10.335 1.206 1.340
90 H HIS 13 H HIS 13 -5.856 -1.200 -0.084
91 HA HIS 13 HA HIS 13 -6.556 -3.861 0.337
92 HB2 HIS 13 HB2 HIS 13 -3.726 -2.910 -0.210
93 HB3 HIS 13 HB1 HIS 13 -4.470 -4.428 -0.709
94 HD1 HIS 13 HD1 HIS 13 -3.211 -1.920 -2.551
95 HD2 HIS 13 HD2 HIS 13 -7.196 -3.094 -1.979
96 HE1 HIS 13 HE1 HIS 13 -4.533 -1.005 -4.523
97 H HIS 14 H HIS 14 -5.100 -1.727 2.633
98 HA HIS 14 HA HIS 14 -3.883 -3.968 4.157
99 HB2 HIS 14 HB2 HIS 14 -3.954 -0.960 4.569
100 HB3 HIS 14 HB1 HIS 14 -3.278 -2.100 5.742
101 HD1 HIS 14 HD1 HIS 14 -1.560 -4.012 4.210
102 HD2 HIS 14 HD2 HIS 14 -2.043 -0.004 3.107
103 HE1 HIS 14 HE1 HIS 14 0.434 -3.434 2.738
104 H GLN 15 H GLN 15 -6.999 -2.774 3.798
105 HA GLN 15 HA GLN 15 -7.708 -3.456 6.596
106 HB2 GLN 15 HB2 GLN 15 -8.714 -1.265 4.754
107 HB3 GLN 15 HB1 GLN 15 -9.604 -1.840 6.170
108 HG2 GLN 15 HG2 GLN 15 -7.624 -1.351 7.615
109 HG3 GLN 15 HG1 GLN 15 -6.747 -0.743 6.208
110 HE21 GLN 15 HE21 GLN 15 -10.215 -0.178 7.053
111 HE22 GLN 15 HE22 GLN 15 -10.020 1.550 7.248
112 H LYS 16 H LYS 16 -8.497 -3.696 3.167
113 HA LYS 16 HA LYS 16 -10.120 -6.110 3.753
114 HB2 LYS 16 HB2 LYS 16 -10.739 -3.998 1.640
115 HB3 LYS 16 HB1 LYS 16 -11.553 -5.552 1.846
116 HG2 LYS 16 HG2 LYS 16 -12.165 -4.797 4.224
117 HG3 LYS 16 HG1 LYS 16 -11.549 -3.195 3.785
118 HD2 LYS 16 HD2 LYS 16 -13.914 -3.170 3.488
119 HD3 LYS 16 HD1 LYS 16 -13.186 -3.150 1.875
120 HE2 LYS 16 HE2 LYS 16 -13.569 -5.625 1.720
121 HE3 LYS 16 HE1 LYS 16 -14.286 -5.596 3.344
122 HZ1 LYS 16 HZ1 LYS 16 -15.937 -5.526 1.638
123 HZ2 LYS 16 HZ2 LYS 16 -15.966 -4.126 2.497
124 HZ3 LYS 16 HZ3 LYS 16 -15.291 -4.161 0.992
125 HN1 NH2 17 H2 NH2 17 -8.713 -7.641 0.808
126 HN2 NH2 17 H1 NH2 17 -10.182 -7.552 1.755
127 H1 ACE 0 H1 ACE 0 8.737 6.844 -4.639
128 H2 ACE 0 H2 ACE 0 8.296 5.203 -5.163
129 H3 ACE 0 H3 ACE 0 9.706 5.445 -4.113
130 H ASP 1 H ASP 1 11.644 6.259 -5.011
131 HA ASP 1 HA ASP 1 11.919 6.945 -7.821
132 HB2 ASP 1 HB2 ASP 1 13.190 7.940 -5.834
133 HB3 ASP 1 HB1 ASP 1 14.059 6.411 -5.724
134 H ALA 2 H ALA 2 13.580 5.783 -9.201
135 HA ALA 2 HA ALA 2 12.696 3.183 -9.641
136 HB1 ALA 2 HB1 ALA 2 15.303 4.419 -10.599
137 HB2 ALA 2 HB2 ALA 2 14.466 3.038 -11.314
138 HB3 ALA 2 HB3 ALA 2 13.715 4.647 -11.362
139 H GLU 3 H GLU 3 15.767 4.169 -8.029
140 HA GLU 3 HA GLU 3 16.730 1.515 -7.699
141 HB2 GLU 3 HB2 GLU 3 18.309 2.509 -6.116
142 HB3 GLU 3 HB1 GLU 3 18.196 3.455 -7.606
143 HG2 GLU 3 HG2 GLU 3 16.758 5.087 -6.528
144 HG3 GLU 3 HG1 GLU 3 16.642 4.108 -5.066
145 H PHE 4 H PHE 4 14.105 2.986 -6.089
146 HA PHE 4 HA PHE 4 14.243 1.011 -3.872
147 HB2 PHE 4 HB2 PHE 4 12.557 3.508 -4.282
148 HB3 PHE 4 HB1 PHE 4 12.258 2.324 -3.010
149 HD1 PHE 4 HD1 PHE 4 13.986 1.796 -1.325
150 HD2 PHE 4 HD2 PHE 4 14.520 4.960 -4.163
151 HE1 PHE 4 HE1 PHE 4 15.857 2.691 0.040
152 HE2 PHE 4 HE2 PHE 4 16.406 5.862 -2.826
153 HZ PHE 4 HZ PHE 4 17.081 4.724 -0.717
154 H ARG 5 H ARG 5 12.463 1.752 -6.830
155 HA ARG 5 HA ARG 5 10.327 -0.154 -6.380
156 HB2 ARG 5 HB2 ARG 5 11.383 1.212 -8.881
157 HB3 ARG 5 HB1 ARG 5 9.958 0.182 -8.847
158 HG2 ARG 5 HG2 ARG 5 10.282 2.895 -7.562
159 HG3 ARG 5 HG1 ARG 5 9.188 2.418 -8.848
160 HD2 ARG 5 HD2 ARG 5 9.037 1.659 -5.918
161 HD3 ARG 5 HD1 ARG 5 7.957 2.721 -6.800
162 HE ARG 5 HE ARG 5 8.216 -0.143 -7.585
163 HH11 ARG 5 2HH1 ARG 5 6.104 2.452 -6.381
164 HH12 ARG 5 2HH2 ARG 5 4.681 1.434 -6.432
165 HH21 ARG 5 1HH1 ARG 5 6.336 -1.395 -7.634
166 HH22 ARG 5 1HH2 ARG 5 4.810 -0.703 -7.127
167 H ARG 6 H ARG 6 12.605 -1.389 -5.622
168 HA ARG 6 HA ARG 6 13.563 -3.269 -7.623
169 HB2 ARG 6 HB2 ARG 6 14.079 -2.917 -4.643
170 HB3 ARG 6 HB1 ARG 6 14.955 -4.020 -5.702
171 HG2 ARG 6 HG2 ARG 6 14.937 -0.993 -5.860
172 HG3 ARG 6 HG1 ARG 6 16.237 -2.004 -5.236
173 HD2 ARG 6 HD2 ARG 6 17.099 -1.682 -7.294
174 HD3 ARG 6 HD1 ARG 6 16.097 -3.074 -7.698
175 HE ARG 6 HE ARG 6 15.235 -0.216 -8.059
176 HH11 ARG 6 1HH2 ARG 6 15.539 -3.481 -9.508
177 HH12 ARG 6 1HH1 ARG 6 14.781 -2.958 -10.993
178 HH21 ARG 6 2HH1 ARG 6 14.295 0.346 -10.007
179 HH22 ARG 6 2HH2 ARG 6 14.143 -0.825 -11.292
180 H ASP 7 H ASP 7 13.524 -5.584 -7.092
181 HA ASP 7 HA ASP 7 10.944 -6.574 -6.308
182 HB2 ASP 7 HB2 ASP 7 12.419 -7.556 -8.057
183 HB3 ASP 7 HB1 ASP 7 13.597 -7.995 -6.809
184 H SER 8 H SER 8 14.044 -6.144 -4.577
185 HA SER 8 HA SER 8 13.446 -7.925 -2.446
186 HB2 SER 8 HB2 SER 8 15.432 -5.657 -2.716
187 HB3 SER 8 HB1 SER 8 15.311 -6.697 -1.281
188 HG SER 8 HG SER 8 16.295 -8.199 -2.292
189 H GLY 9 H GLY 9 11.363 -7.490 -1.656
190 HA2 GLY 9 HA2 GLY 9 10.906 -6.319 0.673
191 HA3 GLY 9 HA1 GLY 9 10.716 -4.938 -0.401
192 H TYR 10 H TYR 10 7.580 -6.286 -1.638
193 HA TYR 10 HA TYR 10 8.525 -4.134 -0.035
194 HB2 TYR 10 HB2 TYR 10 9.788 -4.437 -2.571
195 HB3 TYR 10 HB1 TYR 10 8.556 -3.245 -2.844
196 HD1 TYR 10 HD2 TYR 10 8.656 -1.897 -0.010
197 HD2 TYR 10 HD1 TYR 10 11.690 -3.106 -2.823
198 HE1 TYR 10 HE2 TYR 10 10.190 -0.270 0.974
199 HE2 TYR 10 HE1 TYR 10 13.244 -1.465 -1.838
200 HH TYR 10 HH TYR 10 13.562 0.111 -0.155
201 H GLU 11 H GLU 11 6.951 -2.619 0.184
202 HA GLU 11 HA GLU 11 5.332 -2.095 -2.189
203 HB2 GLU 11 HB2 GLU 11 3.854 -3.186 -0.395
204 HB3 GLU 11 HB1 GLU 11 4.214 -1.787 0.619
205 HG2 GLU 11 HG2 GLU 11 3.458 -0.438 -1.572
206 HG3 GLU 11 HG1 GLU 11 2.633 -1.952 -1.957
207 H VAL 12 H VAL 12 6.877 -0.561 -2.706
208 HA VAL 12 HA VAL 12 8.465 0.915 -1.021
209 HB VAL 12 HB VAL 12 7.604 1.364 -3.892
210 HG11 VAL 12 HG11 VAL 12 9.692 2.786 -4.107
211 HG12 VAL 12 HG12 VAL 12 8.402 3.555 -3.184
212 HG13 VAL 12 HG13 VAL 12 9.789 2.829 -2.338
213 HG21 VAL 12 HG21 VAL 12 10.195 0.379 -2.633
214 HG22 VAL 12 HG22 VAL 12 8.928 -0.699 -3.251
215 HG23 VAL 12 HG23 VAL 12 9.750 0.383 -4.359
216 H HIS 13 H HIS 13 5.168 1.585 -1.841
217 HA HIS 13 HA HIS 13 5.000 4.303 -1.416
218 HB2 HIS 13 HB2 HIS 13 3.218 2.922 -2.315
219 HB3 HIS 13 HB1 HIS 13 3.185 1.954 -0.849
220 HD1 HIS 13 HD1 HIS 13 0.969 2.395 0.304
221 HD2 HIS 13 HD2 HIS 13 2.678 5.815 -1.429
222 HE1 HIS 13 HE1 HIS 13 -0.632 4.314 0.778
223 H HIS 14 H HIS 14 5.725 1.871 1.032
224 HA HIS 14 HA HIS 14 5.241 3.921 3.160
225 HB2 HIS 14 HB2 HIS 14 5.549 0.920 3.441
226 HB3 HIS 14 HB1 HIS 14 5.189 2.058 4.731
227 HD1 HIS 14 HD1 HIS 14 2.755 3.476 4.279
228 HD2 HIS 14 HD2 HIS 14 3.506 -0.094 2.213
229 HE1 HIS 14 HE1 HIS 14 0.519 2.708 3.320
230 H GLN 15 H GLN 15 7.802 3.149 1.231
231 HA GLN 15 HA GLN 15 9.687 2.076 2.935
232 HB2 GLN 15 HB2 GLN 15 11.210 2.343 1.325
233 HB3 GLN 15 HB1 GLN 15 9.734 2.344 0.384
234 HG2 GLN 15 HG2 GLN 15 11.489 4.732 1.099
235 HG3 GLN 15 HG1 GLN 15 11.457 3.876 -0.435
236 HE21 GLN 15 HE22 GLN 15 10.937 5.658 -1.733
237 HE22 GLN 15 HE21 GLN 15 9.403 6.494 -1.603
238 H LYS 16 H LYS 16 8.973 5.487 2.411
239 HA LYS 16 HA LYS 16 11.011 6.690 3.983
240 HB2 LYS 16 HB2 LYS 16 8.216 7.512 3.114
241 HB3 LYS 16 HB1 LYS 16 9.234 8.575 4.080
242 HG2 LYS 16 HG2 LYS 16 10.935 8.683 2.367
243 HG3 LYS 16 HG1 LYS 16 10.114 7.456 1.395
244 HD2 LYS 16 HD2 LYS 16 8.102 8.983 1.270
245 HD3 LYS 16 HD1 LYS 16 9.062 10.245 2.050
246 HE2 LYS 16 HE2 LYS 16 9.825 8.854 -0.553
247 HE3 LYS 16 HE1 LYS 16 8.933 10.383 -0.461
248 HZ1 LYS 16 HZ1 LYS 16 11.195 10.825 -0.771
249 HZ2 LYS 16 HZ2 LYS 16 10.790 11.299 0.748
250 HZ3 LYS 16 HZ3 LYS 16 11.642 9.908 0.522
251 HN1 NH2 17 H2 NH2 17 8.068 4.994 5.032
252 HN2 NH2 17 H1 NH2 17 8.179 5.478 6.711
Start of MODEL 5
1 H1 ACE 0 H1 ACE 0 -11.160 -3.768 -0.132
2 H2 ACE 0 H2 ACE 0 -11.500 -5.488 -0.399
3 H3 ACE 0 H3 ACE 0 -11.027 -4.452 -1.764
4 H ASP 1 H ASP 1 -13.488 -4.400 0.894
5 HA ASP 1 HA ASP 1 -15.676 -4.380 -1.001
6 HB2 ASP 1 HB2 ASP 1 -15.735 -3.999 2.014
7 HB3 ASP 1 HB1 ASP 1 -17.102 -4.359 0.968
8 H ALA 2 H ALA 2 -17.264 -2.766 -1.208
9 HA ALA 2 HA ALA 2 -16.339 -0.213 -1.779
10 HB1 ALA 2 HB1 ALA 2 -18.348 -1.228 -2.774
11 HB2 ALA 2 HB2 ALA 2 -19.186 -1.131 -1.210
12 HB3 ALA 2 HB3 ALA 2 -18.725 0.355 -2.058
13 H GLU 3 H GLU 3 -18.010 -1.335 1.164
14 HA GLU 3 HA GLU 3 -18.449 1.125 2.420
15 HB2 GLU 3 HB2 GLU 3 -18.553 -0.180 4.478
16 HB3 GLU 3 HB1 GLU 3 -19.421 -0.987 3.168
17 HG2 GLU 3 HG2 GLU 3 -17.369 -2.409 2.762
18 HG3 GLU 3 HG1 GLU 3 -16.646 -1.652 4.196
19 H PHE 4 H PHE 4 -15.367 -0.484 1.935
20 HA PHE 4 HA PHE 4 -14.041 1.303 3.902
21 HB2 PHE 4 HB2 PHE 4 -12.913 -1.033 2.320
22 HB3 PHE 4 HB1 PHE 4 -12.096 -0.144 3.608
23 HD1 PHE 4 HD2 PHE 4 -13.466 0.028 5.875
24 HD2 PHE 4 HD1 PHE 4 -14.029 -2.979 2.879
25 HE1 PHE 4 HE2 PHE 4 -14.607 -1.408 7.550
26 HE2 PHE 4 HE1 PHE 4 -15.238 -4.409 4.528
27 HZ PHE 4 HZ PHE 4 -15.539 -3.619 6.860
28 H ARG 5 H ARG 5 -14.652 1.107 0.505
29 HA ARG 5 HA ARG 5 -12.292 2.552 -0.350
30 HB2 ARG 5 HB2 ARG 5 -14.963 2.136 -1.735
31 HB3 ARG 5 HB1 ARG 5 -13.476 2.708 -2.487
32 HG2 ARG 5 HG2 ARG 5 -14.107 -0.067 -1.471
33 HG3 ARG 5 HG1 ARG 5 -13.751 0.436 -3.104
34 HD2 ARG 5 HD2 ARG 5 -11.820 0.221 -0.779
35 HD3 ARG 5 HD1 ARG 5 -11.861 -0.793 -2.207
36 HE ARG 5 HE ARG 5 -10.612 1.804 -1.931
37 HH11 ARG 5 1HH1 ARG 5 -12.108 -0.345 -4.346
38 HH12 ARG 5 1HH2 ARG 5 -11.302 0.448 -5.680
39 HH21 ARG 5 2HH2 ARG 5 -9.609 2.776 -3.711
40 HH22 ARG 5 2HH1 ARG 5 -9.913 2.180 -5.325
41 H ARG 6 H ARG 6 -13.294 3.836 1.878
42 HA ARG 6 HA ARG 6 -15.008 6.049 1.169
43 HB2 ARG 6 HB2 ARG 6 -13.605 5.322 3.756
44 HB3 ARG 6 HB1 ARG 6 -14.879 6.529 3.584
45 HG2 ARG 6 HG2 ARG 6 -15.118 3.540 3.177
46 HG3 ARG 6 HG1 ARG 6 -15.710 4.462 4.548
47 HD2 ARG 6 HD2 ARG 6 -17.662 4.187 3.437
48 HD3 ARG 6 HD1 ARG 6 -17.176 5.721 2.751
49 HE ARG 6 HE ARG 6 -16.884 3.021 1.487
50 HH11 ARG 6 2HH1 ARG 6 -17.205 6.539 0.944
51 HH12 ARG 6 2HH2 ARG 6 -17.585 6.316 -0.749
52 HH21 ARG 6 1HH2 ARG 6 -17.428 2.849 -0.689
53 HH22 ARG 6 1HH1 ARG 6 -17.677 4.280 -1.657
54 H ASP 7 H ASP 7 -14.484 8.264 1.463
55 HA ASP 7 HA ASP 7 -11.878 9.094 0.714
56 HB2 ASP 7 HB2 ASP 7 -12.652 11.286 0.921
57 HB3 ASP 7 HB1 ASP 7 -13.965 10.313 0.255
58 H SER 8 H SER 8 -13.070 8.155 3.719
59 HA SER 8 HA SER 8 -11.616 9.469 5.658
60 HB2 SER 8 HB2 SER 8 -12.135 6.481 5.463
61 HB3 SER 8 HB1 SER 8 -11.919 7.424 6.953
62 HG SER 8 HG SER 8 -14.120 6.927 6.318
63 H GLY 9 H GLY 9 -10.122 7.537 3.092
64 HA2 GLY 9 HA2 GLY 9 -7.548 7.645 4.496
65 HA3 GLY 9 HA1 GLY 9 -8.180 6.064 4.065
66 H TYR 10 H TYR 10 -7.053 6.580 0.674
67 HA TYR 10 HA TYR 10 -6.781 4.909 3.024
68 HB2 TYR 10 HB2 TYR 10 -9.270 5.191 1.633
69 HB3 TYR 10 HB1 TYR 10 -8.575 3.727 1.023
70 HD1 TYR 10 HD1 TYR 10 -7.242 2.472 3.326
71 HD2 TYR 10 HD2 TYR 10 -10.908 4.727 3.179
72 HE1 TYR 10 HE1 TYR 10 -8.064 1.211 5.225
73 HE2 TYR 10 HE2 TYR 10 -11.754 3.454 5.112
74 HH TYR 10 HH TYR 10 -11.306 1.707 6.609
75 H GLU 11 H GLU 11 -5.751 2.989 2.606
76 HA GLU 11 HA GLU 11 -5.381 2.124 -0.172
77 HB2 GLU 11 HB2 GLU 11 -3.284 3.246 0.718
78 HB3 GLU 11 HB1 GLU 11 -3.218 1.974 1.941
79 HG2 GLU 11 HG2 GLU 11 -3.412 0.376 -0.190
80 HG3 GLU 11 HG1 GLU 11 -2.884 1.813 -1.077
81 H VAL 12 H VAL 12 -7.343 1.056 0.574
82 HA VAL 12 HA VAL 12 -7.951 -0.196 2.885
83 HB VAL 12 HB VAL 12 -8.938 -0.537 0.048
84 HG11 VAL 12 HG11 VAL 12 -9.623 -2.618 1.105
85 HG12 VAL 12 HG12 VAL 12 -10.200 -1.747 2.547
86 HG13 VAL 12 HG13 VAL 12 -11.017 -1.553 0.976
87 HG21 VAL 12 HG21 VAL 12 -10.063 0.796 2.535
88 HG22 VAL 12 HG22 VAL 12 -9.265 1.623 1.173
89 HG23 VAL 12 HG23 VAL 12 -10.791 0.796 0.914
90 H HIS 13 H HIS 13 -5.974 -1.694 0.360
91 HA HIS 13 HA HIS 13 -6.629 -4.356 1.174
92 HB2 HIS 13 HB2 HIS 13 -5.960 -3.729 -1.115
93 HB3 HIS 13 HB1 HIS 13 -4.371 -3.283 -0.537
94 HD1 HIS 13 HD1 HIS 13 -2.799 -5.447 0.263
95 HD2 HIS 13 HD2 HIS 13 -6.312 -6.189 -1.899
96 HE1 HIS 13 HE1 HIS 13 -2.545 -7.772 -0.755
97 H HIS 14 H HIS 14 -4.757 -2.061 2.833
98 HA HIS 14 HA HIS 14 -3.278 -4.202 4.265
99 HB2 HIS 14 HB2 HIS 14 -3.432 -1.215 4.726
100 HB3 HIS 14 HB1 HIS 14 -2.489 -2.343 5.686
101 HD1 HIS 14 HD1 HIS 14 -0.673 -3.875 3.994
102 HD2 HIS 14 HD2 HIS 14 -1.900 0.029 3.069
103 HE1 HIS 14 HE1 HIS 14 1.126 -2.869 2.478
104 H GLN 15 H GLN 15 -6.462 -3.213 4.245
105 HA GLN 15 HA GLN 15 -6.845 -3.511 7.163
106 HB2 GLN 15 HB2 GLN 15 -7.965 -1.438 5.223
107 HB3 GLN 15 HB1 GLN 15 -8.669 -1.735 6.796
108 HG2 GLN 15 HG2 GLN 15 -5.806 -0.801 6.317
109 HG3 GLN 15 HG1 GLN 15 -7.147 0.201 6.875
110 HE21 GLN 15 HE21 GLN 15 -4.684 -0.145 8.355
111 HE22 GLN 15 HE22 GLN 15 -5.116 -0.932 9.857
112 H LYS 16 H LYS 16 -9.109 -3.931 7.743
113 HA LYS 16 HA LYS 16 -9.982 -6.290 6.282
114 HB2 LYS 16 HB2 LYS 16 -10.950 -4.906 8.822
115 HB3 LYS 16 HB1 LYS 16 -11.600 -6.427 8.213
116 HG2 LYS 16 HG2 LYS 16 -9.412 -7.494 8.350
117 HG3 LYS 16 HG1 LYS 16 -8.660 -5.976 8.885
118 HD2 LYS 16 HD2 LYS 16 -10.077 -5.978 10.908
119 HD3 LYS 16 HD1 LYS 16 -10.786 -7.538 10.402
120 HE2 LYS 16 HE2 LYS 16 -8.532 -8.551 10.393
121 HE3 LYS 16 HE1 LYS 16 -7.815 -6.989 10.841
122 HZ1 LYS 16 HZ1 LYS 16 -9.715 -8.516 12.462
123 HZ2 LYS 16 HZ2 LYS 16 -8.097 -8.402 12.728
124 HZ3 LYS 16 HZ3 LYS 16 -9.056 -7.072 12.876
125 HN1 NH2 17 H2 NH2 17 -12.617 -3.161 5.695
126 HN2 NH2 17 H1 NH2 17 -11.241 -2.953 6.758
127 H1 ACE 0 H1 ACE 0 11.441 4.314 2.634
128 H2 ACE 0 H2 ACE 0 10.775 5.551 3.724
129 H3 ACE 0 H3 ACE 0 12.038 5.993 2.577
130 H ASP 1 H ASP 1 11.328 4.336 5.630
131 HA ASP 1 HA ASP 1 14.007 4.892 6.575
132 HB2 ASP 1 HB2 ASP 1 11.809 5.147 7.864
133 HB3 ASP 1 HB1 ASP 1 11.822 3.379 8.038
134 H ALA 2 H ALA 2 15.421 3.351 7.556
135 HA ALA 2 HA ALA 2 16.411 1.613 5.778
136 HB1 ALA 2 HB1 ALA 2 17.790 0.705 7.638
137 HB2 ALA 2 HB2 ALA 2 17.679 2.477 7.619
138 HB3 ALA 2 HB3 ALA 2 16.730 1.544 8.791
139 H GLU 3 H GLU 3 14.191 0.538 8.401
140 HA GLU 3 HA GLU 3 14.619 -2.225 8.089
141 HB2 GLU 3 HB2 GLU 3 12.513 -2.452 9.348
142 HB3 GLU 3 HB1 GLU 3 13.597 -1.258 10.066
143 HG2 GLU 3 HG2 GLU 3 12.304 0.571 8.956
144 HG3 GLU 3 HG1 GLU 3 11.192 -0.635 8.279
145 H PHE 4 H PHE 4 12.514 -0.110 6.173
146 HA PHE 4 HA PHE 4 11.620 -2.523 4.664
147 HB2 PHE 4 HB2 PHE 4 9.603 -1.517 4.195
148 HB3 PHE 4 HB1 PHE 4 9.855 -1.289 5.920
149 HD1 PHE 4 HD1 PHE 4 9.696 0.338 2.623
150 HD2 PHE 4 HD2 PHE 4 10.227 0.954 6.844
151 HE1 PHE 4 HE1 PHE 4 9.131 2.748 2.337
152 HE2 PHE 4 HE2 PHE 4 9.645 3.365 6.561
153 HZ PHE 4 HZ PHE 4 9.045 4.235 4.322
154 H ARG 5 H ARG 5 13.509 0.332 4.568
155 HA ARG 5 HA ARG 5 13.594 0.542 1.678
156 HB2 ARG 5 HB2 ARG 5 13.883 2.437 3.215
157 HB3 ARG 5 HB1 ARG 5 15.327 1.686 3.894
158 HG2 ARG 5 HG2 ARG 5 15.837 3.450 2.283
159 HG3 ARG 5 HG1 ARG 5 16.483 1.885 1.776
160 HD2 ARG 5 HD2 ARG 5 13.761 2.687 0.790
161 HD3 ARG 5 HD1 ARG 5 15.146 3.574 0.140
162 HE ARG 5 HE ARG 5 15.662 0.794 -0.016
163 HH11 ARG 5 2HH1 ARG 5 13.674 3.304 -1.539
164 HH12 ARG 5 2HH2 ARG 5 13.624 2.480 -3.075
165 HH21 ARG 5 1HH1 ARG 5 15.624 -0.211 -2.048
166 HH22 ARG 5 1HH2 ARG 5 14.745 0.516 -3.375
167 H ARG 6 H ARG 6 13.888 -1.670 1.263
168 HA ARG 6 HA ARG 6 16.349 -3.052 2.130
169 HB2 ARG 6 HB2 ARG 6 13.570 -3.920 1.315
170 HB3 ARG 6 HB1 ARG 6 14.850 -5.066 1.677
171 HG2 ARG 6 HG2 ARG 6 13.651 -3.068 3.620
172 HG3 ARG 6 HG1 ARG 6 13.193 -4.753 3.489
173 HD2 ARG 6 HD2 ARG 6 14.562 -4.735 5.337
174 HD3 ARG 6 HD1 ARG 6 15.636 -5.316 4.085
175 HE ARG 6 HE ARG 6 15.534 -2.548 5.215
176 HH11 ARG 6 2HH1 ARG 6 17.534 -5.065 3.644
177 HH12 ARG 6 2HH2 ARG 6 19.007 -4.157 3.902
178 HH21 ARG 6 1HH1 ARG 6 17.453 -1.470 5.498
179 HH22 ARG 6 1HH2 ARG 6 18.965 -2.158 4.957
180 H ASP 7 H ASP 7 16.787 -4.965 0.497
181 HA ASP 7 HA ASP 7 17.317 -3.980 -2.146
182 HB2 ASP 7 HB2 ASP 7 18.099 -6.122 -2.646
183 HB3 ASP 7 HB1 ASP 7 18.578 -5.811 -0.978
184 H SER 8 H SER 8 14.721 -5.938 -0.705
185 HA SER 8 HA SER 8 12.938 -5.625 -3.028
186 HB2 SER 8 HB2 SER 8 14.007 -8.189 -1.786
187 HB3 SER 8 HB1 SER 8 12.500 -8.158 -2.719
188 HG SER 8 HG SER 8 13.608 -7.423 -4.481
189 H GLY 9 H GLY 9 10.673 -6.672 -2.427
190 HA2 GLY 9 HA2 GLY 9 9.955 -7.006 0.302
191 HA3 GLY 9 HA1 GLY 9 9.745 -5.338 -0.157
192 H TYR 10 H TYR 10 6.869 -6.045 -2.270
193 HA TYR 10 HA TYR 10 8.091 -4.178 -0.448
194 HB2 TYR 10 HB2 TYR 10 9.303 -4.655 -2.979
195 HB3 TYR 10 HB1 TYR 10 8.383 -3.195 -3.188
196 HD1 TYR 10 HD2 TYR 10 8.721 -2.039 -0.347
197 HD2 TYR 10 HD1 TYR 10 11.452 -3.886 -3.117
198 HE1 TYR 10 HE2 TYR 10 10.510 -0.645 0.522
199 HE2 TYR 10 HE1 TYR 10 13.308 -2.541 -2.163
200 HH TYR 10 HH TYR 10 12.672 0.030 0.250
201 H GLU 11 H GLU 11 6.960 -2.398 -0.170
202 HA GLU 11 HA GLU 11 5.453 -1.425 -2.467
203 HB2 GLU 11 HB2 GLU 11 3.849 -2.369 -0.742
204 HB3 GLU 11 HB1 GLU 11 4.417 -1.132 0.368
205 HG2 GLU 11 HG2 GLU 11 3.839 0.567 -1.509
206 HG3 GLU 11 HG1 GLU 11 3.008 -0.774 -2.317
207 H VAL 12 H VAL 12 7.596 -0.494 -2.713
208 HA VAL 12 HA VAL 12 9.333 0.714 -1.075
209 HB VAL 12 HB VAL 12 8.484 1.580 -3.859
210 HG11 VAL 12 HG11 VAL 12 9.725 3.468 -2.964
211 HG12 VAL 12 HG12 VAL 12 10.964 2.392 -2.278
212 HG13 VAL 12 HG13 VAL 12 10.798 2.566 -4.035
213 HG21 VAL 12 HG21 VAL 12 9.383 -0.762 -3.590
214 HG22 VAL 12 HG22 VAL 12 10.384 0.285 -4.605
215 HG23 VAL 12 HG23 VAL 12 10.879 -0.057 -2.937
216 H HIS 13 H HIS 13 6.370 2.327 -2.266
217 HA HIS 13 HA HIS 13 7.017 4.881 -1.501
218 HB2 HIS 13 HB2 HIS 13 4.306 3.535 -1.661
219 HB3 HIS 13 HB1 HIS 13 4.510 5.256 -1.370
220 HD1 HIS 13 HD1 HIS 13 2.953 4.981 -3.784
221 HD2 HIS 13 HD2 HIS 13 7.120 4.514 -3.870
222 HE1 HIS 13 HE1 HIS 13 3.664 5.304 -6.207
223 H HIS 14 H HIS 14 5.991 2.285 0.713
224 HA HIS 14 HA HIS 14 6.667 4.014 2.904
225 HB2 HIS 14 HB2 HIS 14 4.609 4.479 3.895
226 HB3 HIS 14 HB1 HIS 14 4.302 4.820 2.212
227 HD1 HIS 14 HD1 HIS 14 2.945 2.871 5.021
228 HD2 HIS 14 HD2 HIS 14 3.022 2.624 0.837
229 HE1 HIS 14 HE1 HIS 14 1.092 1.251 4.359
230 H GLN 15 H GLN 15 6.303 0.793 1.796
231 HA GLN 15 HA GLN 15 6.419 -0.261 4.522
232 HB2 GLN 15 HB2 GLN 15 4.089 0.211 4.093
233 HB3 GLN 15 HB1 GLN 15 4.170 -0.643 2.558
234 HG2 GLN 15 HG2 GLN 15 2.980 -1.935 4.145
235 HG3 GLN 15 HG1 GLN 15 4.485 -2.751 3.768
236 HE21 GLN 15 HE22 GLN 15 2.534 -1.293 6.277
237 HE22 GLN 15 HE21 GLN 15 3.637 -1.582 7.603
238 H LYS 16 H LYS 16 6.586 -2.566 4.597
239 HA LYS 16 HA LYS 16 8.805 -3.500 3.099
240 HB2 LYS 16 HB2 LYS 16 6.897 -4.858 5.052
241 HB3 LYS 16 HB1 LYS 16 8.339 -5.636 4.387
242 HG2 LYS 16 HG2 LYS 16 9.749 -3.801 5.296
243 HG3 LYS 16 HG1 LYS 16 8.298 -3.089 6.035
244 HD2 LYS 16 HD2 LYS 16 7.997 -5.204 7.356
245 HD3 LYS 16 HD1 LYS 16 9.486 -5.829 6.627
246 HE2 LYS 16 HE2 LYS 16 10.054 -4.953 8.791
247 HE3 LYS 16 HE1 LYS 16 10.729 -3.857 7.571
248 HZ1 LYS 16 HZ1 LYS 16 9.636 -2.704 9.373
249 HZ2 LYS 16 HZ2 LYS 16 8.873 -2.409 7.946
250 HZ3 LYS 16 HZ3 LYS 16 8.213 -3.448 9.030
251 HN1 NH2 17 H2 NH2 17 5.376 -3.751 2.363
252 HN2 NH2 17 H1 NH2 17 5.552 -4.980 1.130
Start of MODEL 6
1 H1 ACE 0 H1 ACE 0 -9.218 -3.860 -2.502
2 H2 ACE 0 H2 ACE 0 -9.811 -4.548 -0.964
3 H3 ACE 0 H3 ACE 0 -9.810 -5.526 -2.447
4 H ASP 1 H ASP 1 -12.128 -5.477 -1.185
5 HA ASP 1 HA ASP 1 -13.772 -4.874 -3.337
6 HB2 ASP 1 HB2 ASP 1 -14.325 -5.746 -0.484
7 HB3 ASP 1 HB1 ASP 1 -15.591 -5.645 -1.709
8 H ALA 2 H ALA 2 -15.969 -3.953 -3.187
9 HA ALA 2 HA ALA 2 -15.857 -1.237 -3.462
10 HB1 ALA 2 HB1 ALA 2 -18.384 -1.417 -3.424
11 HB2 ALA 2 HB2 ALA 2 -17.576 -2.605 -4.467
12 HB3 ALA 2 HB3 ALA 2 -18.206 -3.087 -2.882
13 H GLU 3 H GLU 3 -16.999 -3.017 -0.598
14 HA GLU 3 HA GLU 3 -17.959 -0.883 0.972
15 HB2 GLU 3 HB2 GLU 3 -17.774 -2.501 2.789
16 HB3 GLU 3 HB1 GLU 3 -18.357 -3.298 1.323
17 HG2 GLU 3 HG2 GLU 3 -15.785 -3.841 0.917
18 HG3 GLU 3 HG1 GLU 3 -15.640 -3.486 2.645
19 H PHE 4 H PHE 4 -14.647 -1.792 0.252
20 HA PHE 4 HA PHE 4 -13.618 0.048 2.349
21 HB2 PHE 4 HB2 PHE 4 -12.113 -1.927 0.608
22 HB3 PHE 4 HB1 PHE 4 -11.496 -1.049 2.002
23 HD1 PHE 4 HD2 PHE 4 -13.356 -1.383 4.151
24 HD2 PHE 4 HD1 PHE 4 -12.420 -4.183 1.013
25 HE1 PHE 4 HE2 PHE 4 -13.841 -3.264 5.685
26 HE2 PHE 4 HE1 PHE 4 -13.022 -6.055 2.518
27 HZ PHE 4 HZ PHE 4 -13.636 -5.603 4.874
28 H ARG 5 H ARG 5 -14.150 -0.223 -1.103
29 HA ARG 5 HA ARG 5 -12.259 1.842 -1.838
30 HB2 ARG 5 HB2 ARG 5 -14.643 0.617 -3.251
31 HB3 ARG 5 HB1 ARG 5 -13.589 1.818 -3.987
32 HG2 ARG 5 HG2 ARG 5 -12.786 -0.949 -3.052
33 HG3 ARG 5 HG1 ARG 5 -12.912 -0.395 -4.702
34 HD2 ARG 5 HD2 ARG 5 -10.822 0.347 -2.634
35 HD3 ARG 5 HD1 ARG 5 -10.612 -0.480 -4.175
36 HE ARG 5 HE ARG 5 -11.535 2.355 -3.983
37 HH11 ARG 5 1HH1 ARG 5 -9.163 0.081 -5.357
38 HH12 ARG 5 1HH2 ARG 5 -8.568 1.265 -6.496
39 HH21 ARG 5 2HH2 ARG 5 -10.753 3.808 -5.437
40 HH22 ARG 5 2HH1 ARG 5 -9.459 3.379 -6.530
41 H ARG 6 H ARG 6 -14.351 2.284 0.378
42 HA ARG 6 HA ARG 6 -15.879 4.569 -0.236
43 HB2 ARG 6 HB2 ARG 6 -14.375 3.939 2.325
44 HB3 ARG 6 HB1 ARG 6 -15.783 4.992 2.161
45 HG2 ARG 6 HG2 ARG 6 -15.693 1.995 1.738
46 HG3 ARG 6 HG1 ARG 6 -16.339 2.813 3.150
47 HD2 ARG 6 HD2 ARG 6 -18.283 2.338 2.007
48 HD3 ARG 6 HD1 ARG 6 -17.936 3.977 1.421
49 HE ARG 6 HE ARG 6 -17.032 1.556 -0.076
50 HH11 ARG 6 2HH1 ARG 6 -19.178 4.421 -0.045
51 HH12 ARG 6 2HH2 ARG 6 -19.565 4.234 -1.743
52 HH21 ARG 6 1HH2 ARG 6 -17.575 1.412 -2.235
53 HH22 ARG 6 1HH1 ARG 6 -18.672 2.564 -2.956
54 H ASP 7 H ASP 7 -15.321 6.812 0.023
55 HA ASP 7 HA ASP 7 -12.625 7.675 -0.494
56 HB2 ASP 7 HB2 ASP 7 -14.633 8.991 -1.072
57 HB3 ASP 7 HB1 ASP 7 -15.052 9.130 0.644
58 H SER 8 H SER 8 -14.427 6.849 2.440
59 HA SER 8 HA SER 8 -12.827 8.336 4.246
60 HB2 SER 8 HB2 SER 8 -14.777 6.051 4.634
61 HB3 SER 8 HB1 SER 8 -14.066 7.006 5.959
62 HG SER 8 HG SER 8 -16.081 7.812 5.318
63 H GLY 9 H GLY 9 -10.617 7.812 3.814
64 HA2 GLY 9 HA2 GLY 9 -9.297 6.268 5.578
65 HA3 GLY 9 HA1 GLY 9 -9.564 5.155 4.246
66 H TYR 10 H TYR 10 -6.985 6.856 2.347
67 HA TYR 10 HA TYR 10 -7.392 4.410 3.786
68 HB2 TYR 10 HB2 TYR 10 -9.155 5.101 1.593
69 HB3 TYR 10 HB1 TYR 10 -8.057 3.891 1.002
70 HD1 TYR 10 HD1 TYR 10 -7.591 2.045 3.195
71 HD2 TYR 10 HD2 TYR 10 -11.182 4.212 2.210
72 HE1 TYR 10 HE1 TYR 10 -8.914 0.354 4.369
73 HE2 TYR 10 HE2 TYR 10 -12.528 2.497 3.383
74 HH TYR 10 HH TYR 10 -11.019 -0.327 4.988
75 H GLU 11 H GLU 11 -5.969 2.826 3.188
76 HA GLU 11 HA GLU 11 -5.130 2.883 0.446
77 HB2 GLU 11 HB2 GLU 11 -3.095 3.662 1.734
78 HB3 GLU 11 HB1 GLU 11 -3.108 2.117 2.577
79 HG2 GLU 11 HG2 GLU 11 -3.181 1.142 0.093
80 HG3 GLU 11 HG1 GLU 11 -2.563 2.740 -0.345
81 H VAL 12 H VAL 12 -6.732 1.385 0.127
82 HA VAL 12 HA VAL 12 -7.696 -0.525 1.875
83 HB VAL 12 HB VAL 12 -7.880 -0.218 -1.132
84 HG11 VAL 12 HG11 VAL 12 -9.964 -1.612 -0.998
85 HG12 VAL 12 HG12 VAL 12 -8.485 -2.529 -0.732
86 HG13 VAL 12 HG13 VAL 12 -9.503 -2.085 0.655
87 HG21 VAL 12 HG21 VAL 12 -8.828 1.592 0.266
88 HG22 VAL 12 HG22 VAL 12 -10.096 0.686 -0.566
89 HG23 VAL 12 HG23 VAL 12 -9.785 0.393 1.161
90 H HIS 13 H HIS 13 -4.815 -0.753 -0.017
91 HA HIS 13 HA HIS 13 -4.656 -3.539 -0.340
92 HB2 HIS 13 HB2 HIS 13 -3.177 -2.244 -1.620
93 HB3 HIS 13 HB1 HIS 13 -2.733 -1.226 -0.266
94 HD1 HIS 13 HD1 HIS 13 -0.466 -1.734 0.789
95 HD2 HIS 13 HD2 HIS 13 -2.147 -4.978 -1.279
96 HE1 HIS 13 HE1 HIS 13 1.246 -3.619 0.889
97 H HIS 14 H HIS 14 -4.187 -1.546 2.583
98 HA HIS 14 HA HIS 14 -3.077 -3.888 4.030
99 HB2 HIS 14 HB2 HIS 14 -3.709 -1.082 4.981
100 HB3 HIS 14 HB1 HIS 14 -2.961 -2.357 5.946
101 HD1 HIS 14 HD1 HIS 14 -0.458 -3.213 5.016
102 HD2 HIS 14 HD2 HIS 14 -2.144 0.224 3.318
103 HE1 HIS 14 HE1 HIS 14 1.383 -2.105 3.651
104 H GLN 15 H GLN 15 -6.209 -2.671 3.199
105 HA GLN 15 HA GLN 15 -7.529 -3.616 5.581
106 HB2 GLN 15 HB2 GLN 15 -8.200 -1.651 4.088
107 HB3 GLN 15 HB1 GLN 15 -8.689 -2.838 2.908
108 HG2 GLN 15 HG2 GLN 15 -10.594 -2.098 4.082
109 HG3 GLN 15 HG1 GLN 15 -10.335 -3.792 4.465
110 HE21 GLN 15 HE21 GLN 15 -9.322 -4.259 6.696
111 HE22 GLN 15 HE22 GLN 15 -9.668 -3.123 7.982
112 H LYS 16 H LYS 16 -6.785 -4.777 2.352
113 HA LYS 16 HA LYS 16 -7.522 -7.500 2.932
114 HB2 LYS 16 HB2 LYS 16 -9.740 -6.219 2.355
115 HB3 LYS 16 HB1 LYS 16 -9.123 -6.181 0.705
116 HG2 LYS 16 HG2 LYS 16 -8.978 -8.685 0.744
117 HG3 LYS 16 HG1 LYS 16 -9.529 -8.669 2.428
118 HD2 LYS 16 HD2 LYS 16 -11.663 -7.599 1.667
119 HD3 LYS 16 HD1 LYS 16 -11.110 -7.753 -0.013
120 HE2 LYS 16 HE2 LYS 16 -10.850 -10.203 0.312
121 HE3 LYS 16 HE1 LYS 16 -11.389 -10.037 1.996
122 HZ1 LYS 16 HZ1 LYS 16 -12.998 -9.414 -0.366
123 HZ2 LYS 16 HZ2 LYS 16 -13.151 -10.756 0.578
124 HZ3 LYS 16 HZ3 LYS 16 -13.483 -9.264 1.196
125 HN1 NH2 17 H2 NH2 17 -5.674 -8.353 -0.034
126 HN2 NH2 17 H1 NH2 17 -6.862 -8.934 1.109
127 H1 ACE 0 H1 ACE 0 16.775 4.410 -12.774
128 H2 ACE 0 H2 ACE 0 15.751 3.472 -13.888
129 H3 ACE 0 H3 ACE 0 15.135 4.969 -13.171
130 H ASP 1 H ASP 1 13.337 3.316 -12.629
131 HA ASP 1 HA ASP 1 13.483 3.106 -9.797
132 HB2 ASP 1 HB2 ASP 1 11.405 2.268 -11.839
133 HB3 ASP 1 HB1 ASP 1 11.188 2.107 -10.083
134 H ALA 2 H ALA 2 13.668 0.656 -12.328
135 HA ALA 2 HA ALA 2 12.546 -1.483 -11.197
136 HB1 ALA 2 HB1 ALA 2 15.124 -1.488 -12.819
137 HB2 ALA 2 HB2 ALA 2 14.049 -2.882 -12.594
138 HB3 ALA 2 HB3 ALA 2 13.470 -1.450 -13.466
139 H GLU 3 H GLU 3 15.947 -0.576 -10.652
140 HA GLU 3 HA GLU 3 16.783 -2.766 -9.216
141 HB2 GLU 3 HB2 GLU 3 18.682 -1.357 -8.576
142 HB3 GLU 3 HB1 GLU 3 18.213 -1.018 -10.247
143 HG2 GLU 3 HG2 GLU 3 16.817 0.937 -9.305
144 HG3 GLU 3 HG1 GLU 3 17.616 0.642 -7.751
145 H PHE 4 H PHE 4 14.830 -0.154 -7.895
146 HA PHE 4 HA PHE 4 15.198 -1.354 -5.190
147 HB2 PHE 4 HB2 PHE 4 14.627 0.792 -4.275
148 HB3 PHE 4 HB1 PHE 4 16.021 0.916 -5.329
149 HD1 PHE 4 HD1 PHE 4 12.324 1.446 -5.214
150 HD2 PHE 4 HD2 PHE 4 16.022 2.419 -7.138
151 HE1 PHE 4 HE1 PHE 4 11.216 3.383 -6.328
152 HE2 PHE 4 HE2 PHE 4 14.967 4.418 -8.184
153 HZ PHE 4 HZ PHE 4 12.556 4.899 -7.781
154 H ARG 5 H ARG 5 12.981 -0.691 -7.792
155 HA ARG 5 HA ARG 5 10.620 -1.532 -6.256
156 HB2 ARG 5 HB2 ARG 5 11.173 -1.073 -9.212
157 HB3 ARG 5 HB1 ARG 5 9.633 -1.651 -8.585
158 HG2 ARG 5 HG2 ARG 5 10.926 1.048 -8.043
159 HG3 ARG 5 HG1 ARG 5 9.485 0.706 -8.993
160 HD2 ARG 5 HD2 ARG 5 9.790 0.549 -5.997
161 HD3 ARG 5 HD1 ARG 5 8.785 1.661 -6.903
162 HE ARG 5 HE ARG 5 8.236 -1.137 -6.234
163 HH11 ARG 5 2HH1 ARG 5 7.194 1.572 -8.305
164 HH12 ARG 5 2HH2 ARG 5 5.631 0.850 -8.599
165 HH21 ARG 5 1HH1 ARG 5 6.230 -2.013 -6.683
166 HH22 ARG 5 1HH2 ARG 5 5.094 -1.156 -7.692
167 H ARG 6 H ARG 6 12.032 -3.262 -5.374
168 HA ARG 6 HA ARG 6 12.721 -5.503 -7.123
169 HB2 ARG 6 HB2 ARG 6 13.253 -4.724 -4.232
170 HB3 ARG 6 HB1 ARG 6 13.801 -6.263 -4.924
171 HG2 ARG 6 HG2 ARG 6 14.603 -3.501 -5.903
172 HG3 ARG 6 HG1 ARG 6 15.528 -4.488 -4.777
173 HD2 ARG 6 HD2 ARG 6 16.615 -4.884 -6.774
174 HD3 ARG 6 HD1 ARG 6 15.585 -6.295 -6.599
175 HE ARG 6 HE ARG 6 14.498 -4.024 -8.145
176 HH11 ARG 6 2HH1 ARG 6 16.207 -7.139 -8.396
177 HH12 ARG 6 2HH2 ARG 6 15.879 -7.284 -10.106
178 HH21 ARG 6 1HH1 ARG 6 14.079 -4.294 -10.343
179 HH22 ARG 6 1HH2 ARG 6 14.676 -5.705 -11.189
180 H ASP 7 H ASP 7 11.939 -7.594 -6.815
181 HA ASP 7 HA ASP 7 9.301 -7.971 -5.779
182 HB2 ASP 7 HB2 ASP 7 9.518 -10.135 -6.521
183 HB3 ASP 7 HB1 ASP 7 10.595 -9.262 -7.611
184 H SER 8 H SER 8 12.365 -7.910 -4.345
185 HA SER 8 HA SER 8 12.322 -9.668 -2.233
186 HB2 SER 8 HB2 SER 8 13.681 -6.948 -2.331
187 HB3 SER 8 HB1 SER 8 14.222 -8.399 -1.462
188 HG SER 8 HG SER 8 14.496 -9.405 -3.483
189 H GLY 9 H GLY 9 10.014 -7.298 -2.415
190 HA2 GLY 9 HA2 GLY 9 9.527 -7.438 0.474
191 HA3 GLY 9 HA1 GLY 9 9.609 -5.835 -0.244
192 H TYR 10 H TYR 10 6.425 -6.260 -1.925
193 HA TYR 10 HA TYR 10 7.859 -4.516 -0.186
194 HB2 TYR 10 HB2 TYR 10 9.049 -5.107 -2.712
195 HB3 TYR 10 HB1 TYR 10 8.237 -3.594 -2.957
196 HD1 TYR 10 HD2 TYR 10 8.598 -2.299 -0.233
197 HD2 TYR 10 HD1 TYR 10 11.297 -4.612 -2.663
198 HE1 TYR 10 HE2 TYR 10 10.491 -1.145 0.803
199 HE2 TYR 10 HE1 TYR 10 13.212 -3.451 -1.638
200 HH TYR 10 HH TYR 10 13.882 -1.780 -0.205
201 H GLU 11 H GLU 11 6.779 -2.650 0.024
202 HA GLU 11 HA GLU 11 5.114 -1.710 -2.180
203 HB2 GLU 11 HB2 GLU 11 3.630 -2.672 -0.344
204 HB3 GLU 11 HB1 GLU 11 4.292 -1.423 0.725
205 HG2 GLU 11 HG2 GLU 11 3.598 0.202 -1.270
206 HG3 GLU 11 HG1 GLU 11 2.540 -1.136 -1.731
207 H VAL 12 H VAL 12 7.270 -0.875 -2.512
208 HA VAL 12 HA VAL 12 9.064 0.353 -0.974
209 HB VAL 12 HB VAL 12 8.239 0.795 -3.848
210 HG11 VAL 12 HG11 VAL 12 9.275 2.915 -3.274
211 HG12 VAL 12 HG12 VAL 12 10.616 2.066 -2.461
212 HG13 VAL 12 HG13 VAL 12 10.401 1.962 -4.226
213 HG21 VAL 12 HG21 VAL 12 10.374 -0.421 -4.240
214 HG22 VAL 12 HG22 VAL 12 10.661 -0.498 -2.499
215 HG23 VAL 12 HG23 VAL 12 9.284 -1.363 -3.228
216 H HIS 13 H HIS 13 6.168 1.944 -2.255
217 HA HIS 13 HA HIS 13 7.127 4.529 -2.103
218 HB2 HIS 13 HB2 HIS 13 4.251 3.577 -1.950
219 HB3 HIS 13 HB1 HIS 13 4.770 5.177 -2.457
220 HD1 HIS 13 HD1 HIS 13 3.505 2.346 -4.070
221 HD2 HIS 13 HD2 HIS 13 7.131 4.411 -4.477
222 HE1 HIS 13 HE1 HIS 13 4.485 1.659 -6.318
223 H HIS 14 H HIS 14 5.859 2.632 0.570
224 HA HIS 14 HA HIS 14 6.724 4.875 2.225
225 HB2 HIS 14 HB2 HIS 14 4.887 4.980 3.704
226 HB3 HIS 14 HB1 HIS 14 4.261 5.216 2.081
227 HD1 HIS 14 HD1 HIS 14 4.237 2.632 4.919
228 HD2 HIS 14 HD2 HIS 14 2.490 3.412 1.184
229 HE1 HIS 14 HE1 HIS 14 2.306 0.991 4.671
230 H GLN 15 H GLN 15 7.025 1.701 1.453
231 HA GLN 15 HA GLN 15 7.999 0.936 4.107
232 HB2 GLN 15 HB2 GLN 15 8.032 -0.524 1.454
233 HB3 GLN 15 HB1 GLN 15 8.740 -1.137 2.949
234 HG2 GLN 15 HG2 GLN 15 6.582 -1.084 4.091
235 HG3 GLN 15 HG1 GLN 15 5.794 -0.457 2.642
236 HE21 GLN 15 HE22 GLN 15 4.499 -2.534 3.221
237 HE22 GLN 15 HE21 GLN 15 5.022 -3.999 2.413
238 H LYS 16 H LYS 16 10.417 -0.359 3.062
239 HA LYS 16 HA LYS 16 12.139 1.847 3.442
240 HB2 LYS 16 HB2 LYS 16 12.852 -0.979 2.575
241 HB3 LYS 16 HB1 LYS 16 13.949 0.213 3.281
242 HG2 LYS 16 HG2 LYS 16 12.475 0.203 5.331
243 HG3 LYS 16 HG1 LYS 16 11.576 -1.136 4.601
244 HD2 LYS 16 HD2 LYS 16 13.809 -2.378 4.406
245 HD3 LYS 16 HD1 LYS 16 14.517 -1.085 5.388
246 HE2 LYS 16 HE2 LYS 16 13.975 -2.927 6.838
247 HE3 LYS 16 HE1 LYS 16 12.831 -1.622 7.185
248 HZ1 LYS 16 HZ1 LYS 16 11.233 -2.755 5.812
249 HZ2 LYS 16 HZ2 LYS 16 12.313 -3.941 5.458
250 HZ3 LYS 16 HZ3 LYS 16 11.770 -3.768 7.000
251 HN1 NH2 17 H2 NH2 17 10.588 1.322 0.540
252 HN2 NH2 17 H1 NH2 17 11.848 1.883 -0.538
Start of MODEL 7
1 H1 ACE 0 H1 ACE 0 -10.426 -4.620 -0.070
2 H2 ACE 0 H2 ACE 0 -11.106 -4.151 1.512
3 H3 ACE 0 H3 ACE 0 -11.190 -5.838 0.975
4 H ASP 1 H ASP 1 -13.491 -4.727 1.779
5 HA ASP 1 HA ASP 1 -15.083 -5.075 -0.569
6 HB2 ASP 1 HB2 ASP 1 -15.363 -5.977 1.887
7 HB3 ASP 1 HB1 ASP 1 -16.182 -4.457 2.177
8 H ALA 2 H ALA 2 -17.264 -3.772 -0.623
9 HA ALA 2 HA ALA 2 -16.646 -1.425 -1.899
10 HB1 ALA 2 HB1 ALA 2 -19.102 -1.143 -2.070
11 HB2 ALA 2 HB2 ALA 2 -18.612 -2.828 -2.352
12 HB3 ALA 2 HB3 ALA 2 -19.330 -2.358 -0.801
13 H GLU 3 H GLU 3 -17.986 -1.798 1.360
14 HA GLU 3 HA GLU 3 -18.404 0.883 2.112
15 HB2 GLU 3 HB2 GLU 3 -18.375 -0.081 4.366
16 HB3 GLU 3 HB1 GLU 3 -19.204 -1.179 3.255
17 HG2 GLU 3 HG2 GLU 3 -16.867 -2.349 2.978
18 HG3 GLU 3 HG1 GLU 3 -16.405 -1.405 4.394
19 H PHE 4 H PHE 4 -15.370 -0.725 1.560
20 HA PHE 4 HA PHE 4 -13.909 1.382 3.071
21 HB2 PHE 4 HB2 PHE 4 -12.877 -1.251 1.978
22 HB3 PHE 4 HB1 PHE 4 -12.033 -0.140 3.049
23 HD1 PHE 4 HD1 PHE 4 -13.819 0.546 5.168
24 HD2 PHE 4 HD2 PHE 4 -13.501 -3.201 3.092
25 HE1 PHE 4 HE1 PHE 4 -14.694 -0.624 7.162
26 HE2 PHE 4 HE2 PHE 4 -14.422 -4.378 5.072
27 HZ PHE 4 HZ PHE 4 -15.004 -3.095 7.125
28 H ARG 5 H ARG 5 -14.790 0.542 -0.163
29 HA ARG 5 HA ARG 5 -12.421 1.657 -1.405
30 HB2 ARG 5 HB2 ARG 5 -15.149 1.114 -2.576
31 HB3 ARG 5 HB1 ARG 5 -13.665 1.401 -3.482
32 HG2 ARG 5 HG2 ARG 5 -14.510 -1.043 -1.962
33 HG3 ARG 5 HG1 ARG 5 -13.972 -0.910 -3.623
34 HD2 ARG 5 HD2 ARG 5 -12.249 -0.712 -1.121
35 HD3 ARG 5 HD1 ARG 5 -12.313 -2.053 -2.253
36 HE ARG 5 HE ARG 5 -11.423 0.686 -3.051
37 HH11 ARG 5 1HH1 ARG 5 -10.793 -2.815 -3.063
38 HH12 ARG 5 2HH1 ARG 5 -9.318 -2.627 -3.983
39 HH21 ARG 5 2HH2 ARG 5 -9.524 0.847 -4.231
40 HH22 ARG 5 1HH2 ARG 5 -8.619 -0.588 -4.656
41 H ARG 6 H ARG 6 -13.626 3.367 0.573
42 HA ARG 6 HA ARG 6 -15.123 5.491 -0.630
43 HB2 ARG 6 HB2 ARG 6 -13.781 5.365 2.081
44 HB3 ARG 6 HB1 ARG 6 -15.143 6.383 1.619
45 HG2 ARG 6 HG2 ARG 6 -15.141 3.359 1.938
46 HG3 ARG 6 HG1 ARG 6 -15.795 4.545 3.048
47 HD2 ARG 6 HD2 ARG 6 -17.679 3.756 2.044
48 HD3 ARG 6 HD1 ARG 6 -17.373 5.256 1.171
49 HE ARG 6 HE ARG 6 -16.756 2.476 0.237
50 HH11 ARG 6 1HH2 ARG 6 -17.758 5.792 -0.644
51 HH12 ARG 6 2HH2 ARG 6 -18.002 5.354 -2.319
52 HH21 ARG 6 2HH1 ARG 6 -17.135 1.981 -1.891
53 HH22 ARG 6 1HH1 ARG 6 -17.657 3.212 -3.016
54 H ASP 7 H ASP 7 -14.419 7.793 -0.494
55 HA ASP 7 HA ASP 7 -11.636 8.337 -1.079
56 HB2 ASP 7 HB2 ASP 7 -12.267 10.569 -1.191
57 HB3 ASP 7 HB1 ASP 7 -13.699 9.715 -1.759
58 H SER 8 H SER 8 -13.471 7.834 1.784
59 HA SER 8 HA SER 8 -12.267 9.459 3.655
60 HB2 SER 8 HB2 SER 8 -13.524 6.733 4.138
61 HB3 SER 8 HB1 SER 8 -13.421 8.083 5.282
62 HG SER 8 HG SER 8 -15.373 8.345 4.484
63 H GLY 9 H GLY 9 -10.232 7.477 2.101
64 HA2 GLY 9 HA2 GLY 9 -8.422 7.543 4.382
65 HA3 GLY 9 HA1 GLY 9 -8.697 5.953 3.694
66 H TYR 10 H TYR 10 -6.623 6.747 0.843
67 HA TYR 10 HA TYR 10 -6.970 4.875 2.996
68 HB2 TYR 10 HB2 TYR 10 -9.063 5.248 1.034
69 HB3 TYR 10 HB1 TYR 10 -8.222 3.791 0.607
70 HD1 TYR 10 HD1 TYR 10 -7.522 2.484 3.103
71 HD2 TYR 10 HD2 TYR 10 -11.049 4.728 2.084
72 HE1 TYR 10 HE1 TYR 10 -8.769 1.250 4.808
73 HE2 TYR 10 HE2 TYR 10 -12.342 3.439 3.750
74 HH TYR 10 HH TYR 10 -10.833 0.863 5.748
75 H GLU 11 H GLU 11 -5.810 3.084 2.719
76 HA GLU 11 HA GLU 11 -5.147 2.271 0.012
77 HB2 GLU 11 HB2 GLU 11 -3.086 3.312 1.262
78 HB3 GLU 11 HB1 GLU 11 -3.127 1.840 2.223
79 HG2 GLU 11 HG2 GLU 11 -3.299 0.752 -0.263
80 HG3 GLU 11 HG1 GLU 11 -2.519 2.271 -0.706
81 H VAL 12 H VAL 12 -6.952 1.010 0.187
82 HA VAL 12 HA VAL 12 -8.068 -0.190 2.402
83 HB VAL 12 HB VAL 12 -8.401 -0.542 -0.582
84 HG11 VAL 12 HG11 VAL 12 -10.564 -1.699 -0.123
85 HG12 VAL 12 HG12 VAL 12 -9.166 -2.681 0.283
86 HG13 VAL 12 HG13 VAL 12 -10.090 -1.871 1.579
87 HG21 VAL 12 HG21 VAL 12 -10.129 0.637 1.635
88 HG22 VAL 12 HG22 VAL 12 -9.090 1.577 0.549
89 HG23 VAL 12 HG23 VAL 12 -10.465 0.687 -0.120
90 H HIS 13 H HIS 13 -5.447 -1.533 0.470
91 HA HIS 13 HA HIS 13 -5.968 -4.248 1.189
92 HB2 HIS 13 HB2 HIS 13 -3.492 -2.754 0.264
93 HB3 HIS 13 HB1 HIS 13 -3.441 -4.459 0.666
94 HD1 HIS 13 HD1 HIS 13 -2.791 -4.764 -2.003
95 HD2 HIS 13 HD2 HIS 13 -6.730 -3.691 -1.037
96 HE1 HIS 13 HE1 HIS 13 -4.221 -5.386 -4.012
97 H HIS 14 H HIS 14 -4.846 -1.543 3.066
98 HA HIS 14 HA HIS 14 -3.850 -3.338 5.196
99 HB2 HIS 14 HB2 HIS 14 -3.751 -0.335 4.917
100 HB3 HIS 14 HB1 HIS 14 -3.034 -1.276 6.230
101 HD1 HIS 14 HD1 HIS 14 -1.530 -3.538 4.739
102 HD2 HIS 14 HD2 HIS 14 -1.787 0.440 3.430
103 HE1 HIS 14 HE1 HIS 14 0.411 -3.180 3.112
104 H GLN 15 H GLN 15 -6.820 -1.766 4.324
105 HA GLN 15 HA GLN 15 -8.045 -1.779 6.913
106 HB2 GLN 15 HB2 GLN 15 -9.086 -0.917 4.758
107 HB3 GLN 15 HB1 GLN 15 -9.149 -2.580 4.207
108 HG2 GLN 15 HG2 GLN 15 -11.282 -2.058 4.991
109 HG3 GLN 15 HG1 GLN 15 -10.580 -3.214 6.109
110 HE21 GLN 15 HE21 GLN 15 -12.324 -2.420 7.562
111 HE22 GLN 15 HE22 GLN 15 -12.032 -0.969 8.490
112 H LYS 16 H LYS 16 -7.320 -4.104 4.361
113 HA LYS 16 HA LYS 16 -8.266 -6.469 5.711
114 HB2 LYS 16 HB2 LYS 16 -8.313 -5.983 3.276
115 HB3 LYS 16 HB1 LYS 16 -6.562 -6.011 3.229
116 HG2 LYS 16 HG2 LYS 16 -6.503 -8.380 3.727
117 HG3 LYS 16 HG1 LYS 16 -8.250 -8.387 4.075
118 HD2 LYS 16 HD2 LYS 16 -8.729 -7.696 1.757
119 HD3 LYS 16 HD1 LYS 16 -6.993 -7.643 1.405
120 HE2 LYS 16 HE2 LYS 16 -6.809 -10.058 1.826
121 HE3 LYS 16 HE1 LYS 16 -8.537 -10.122 2.231
122 HZ1 LYS 16 HZ1 LYS 16 -7.395 -9.317 -0.356
123 HZ2 LYS 16 HZ2 LYS 16 -8.175 -10.731 -0.035
124 HZ3 LYS 16 HZ3 LYS 16 -9.001 -9.307 0.015
125 HN1 NH2 17 H2 NH2 17 -4.424 -5.845 6.863
126 HN2 NH2 17 H1 NH2 17 -5.438 -4.571 6.220
127 H1 ACE 0 H1 ACE 0 7.405 9.815 -3.560
128 H2 ACE 0 H2 ACE 0 7.828 8.254 -2.846
129 H3 ACE 0 H3 ACE 0 8.560 9.749 -2.214
130 H ASP 1 H ASP 1 10.617 8.381 -2.677
131 HA ASP 1 HA ASP 1 11.721 9.471 -5.156
132 HB2 ASP 1 HB2 ASP 1 13.003 8.193 -2.721
133 HB3 ASP 1 HB1 ASP 1 13.879 8.866 -4.088
134 H ALA 2 H ALA 2 12.956 8.452 -6.643
135 HA ALA 2 HA ALA 2 12.075 5.973 -7.606
136 HB1 ALA 2 HB1 ALA 2 12.991 7.800 -8.979
137 HB2 ALA 2 HB2 ALA 2 14.590 7.574 -8.235
138 HB3 ALA 2 HB3 ALA 2 13.886 6.298 -9.258
139 H GLU 3 H GLU 3 14.888 6.737 -5.600
140 HA GLU 3 HA GLU 3 16.273 4.293 -5.755
141 HB2 GLU 3 HB2 GLU 3 17.326 5.048 -3.685
142 HB3 GLU 3 HB1 GLU 3 17.141 6.385 -4.829
143 HG2 GLU 3 HG2 GLU 3 14.926 6.918 -3.601
144 HG3 GLU 3 HG1 GLU 3 15.457 5.780 -2.364
145 H PHE 4 H PHE 4 13.273 5.047 -4.053
146 HA PHE 4 HA PHE 4 13.424 2.445 -2.627
147 HB2 PHE 4 HB2 PHE 4 11.275 4.571 -2.509
148 HB3 PHE 4 HB1 PHE 4 11.480 3.186 -1.436
149 HD1 PHE 4 HD2 PHE 4 14.147 3.089 -0.563
150 HD2 PHE 4 HD1 PHE 4 11.860 6.572 -1.563
151 HE1 PHE 4 HE2 PHE 4 15.616 4.469 0.908
152 HE2 PHE 4 HE1 PHE 4 13.337 7.970 -0.113
153 HZ PHE 4 HZ PHE 4 15.204 6.911 1.132
154 H ARG 5 H ARG 5 12.087 3.849 -5.533
155 HA ARG 5 HA ARG 5 9.929 2.017 -5.754
156 HB2 ARG 5 HB2 ARG 5 10.328 4.410 -6.783
157 HB3 ARG 5 HB1 ARG 5 11.073 3.506 -8.094
158 HG2 ARG 5 HG2 ARG 5 8.730 3.883 -8.616
159 HG3 ARG 5 HG1 ARG 5 8.981 2.163 -8.317
160 HD2 ARG 5 HD2 ARG 5 6.877 2.932 -7.260
161 HD3 ARG 5 HD1 ARG 5 7.991 2.385 -6.049
162 HE ARG 5 HE ARG 5 8.370 4.553 -5.319
163 HH11 ARG 5 1HH2 ARG 5 6.092 4.596 -8.060
164 HH12 ARG 5 2HH2 ARG 5 5.655 6.270 -7.794
165 HH21 ARG 5 1HH1 ARG 5 7.789 6.708 -5.045
166 HH22 ARG 5 2HH1 ARG 5 6.599 7.455 -6.084
167 H ARG 6 H ARG 6 12.419 0.717 -5.202
168 HA ARG 6 HA ARG 6 13.214 -0.772 -7.558
169 HB2 ARG 6 HB2 ARG 6 13.859 -1.154 -4.609
170 HB3 ARG 6 HB1 ARG 6 14.684 -1.941 -5.964
171 HG2 ARG 6 HG2 ARG 6 14.659 1.001 -5.274
172 HG3 ARG 6 HG1 ARG 6 16.015 -0.112 -5.078
173 HD2 ARG 6 HD2 ARG 6 16.676 0.845 -7.046
174 HD3 ARG 6 HD1 ARG 6 15.639 -0.410 -7.714
175 HE ARG 6 HE ARG 6 14.607 2.345 -7.128
176 HH11 ARG 6 1HH2 ARG 6 15.189 -0.217 -9.535
177 HH12 ARG 6 2HH2 ARG 6 14.290 0.621 -10.779
178 HH21 ARG 6 1HH1 ARG 6 13.453 3.376 -8.807
179 HH22 ARG 6 2HH1 ARG 6 13.306 2.609 -10.371
180 H ASP 7 H ASP 7 12.972 -3.097 -7.659
181 HA ASP 7 HA ASP 7 10.501 -4.293 -6.803
182 HB2 ASP 7 HB2 ASP 7 11.344 -6.202 -7.890
183 HB3 ASP 7 HB1 ASP 7 12.001 -4.843 -8.818
184 H SER 8 H SER 8 13.442 -3.682 -5.235
185 HA SER 8 HA SER 8 13.876 -6.039 -3.818
186 HB2 SER 8 HB2 SER 8 14.970 -3.263 -3.289
187 HB3 SER 8 HB1 SER 8 15.721 -4.813 -2.835
188 HG SER 8 HG SER 8 16.534 -3.862 -4.789
189 H GLY 9 H GLY 9 11.387 -5.889 -3.029
190 HA2 GLY 9 HA2 GLY 9 11.378 -5.919 -0.222
191 HA3 GLY 9 HA1 GLY 9 10.709 -4.397 -0.764
192 H TYR 10 H TYR 10 7.695 -6.003 -1.965
193 HA TYR 10 HA TYR 10 8.614 -3.904 -0.239
194 HB2 TYR 10 HB2 TYR 10 9.272 -3.840 -3.071
195 HB3 TYR 10 HB1 TYR 10 7.981 -2.712 -2.811
196 HD1 TYR 10 HD1 TYR 10 8.464 -1.391 -0.292
197 HD2 TYR 10 HD2 TYR 10 11.316 -2.791 -3.167
198 HE1 TYR 10 HE1 TYR 10 10.044 0.304 0.497
199 HE2 TYR 10 HE2 TYR 10 12.918 -1.058 -2.431
200 HH TYR 10 HH TYR 10 12.135 1.260 0.193
201 H GLU 11 H GLU 11 6.987 -2.486 0.224
202 HA GLU 11 HA GLU 11 5.268 -2.048 -2.010
203 HB2 GLU 11 HB2 GLU 11 3.781 -3.146 -0.246
204 HB3 GLU 11 HB1 GLU 11 4.124 -1.742 0.764
205 HG2 GLU 11 HG2 GLU 11 3.395 -0.480 -1.544
206 HG3 GLU 11 HG1 GLU 11 2.451 -1.972 -1.711
207 H VAL 12 H VAL 12 6.084 -0.173 -2.638
208 HA VAL 12 HA VAL 12 8.070 1.091 -1.136
209 HB VAL 12 HB VAL 12 6.801 1.805 -3.790
210 HG11 VAL 12 HG11 VAL 12 9.286 2.879 -2.396
211 HG12 VAL 12 HG12 VAL 12 9.003 3.033 -4.134
212 HG13 VAL 12 HG13 VAL 12 7.885 3.791 -3.014
213 HG21 VAL 12 HG21 VAL 12 8.841 0.651 -4.642
214 HG22 VAL 12 HG22 VAL 12 9.307 0.283 -2.968
215 HG23 VAL 12 HG23 VAL 12 7.862 -0.434 -3.679
216 H HIS 13 H HIS 13 4.656 1.874 -1.135
217 HA HIS 13 HA HIS 13 4.982 4.589 -0.361
218 HB2 HIS 13 HB2 HIS 13 2.827 2.660 0.580
219 HB3 HIS 13 HB1 HIS 13 2.736 4.415 0.632
220 HD1 HIS 13 HD1 HIS 13 1.033 2.006 -1.122
221 HD2 HIS 13 HD2 HIS 13 3.506 5.156 -2.378
222 HE1 HIS 13 HE1 HIS 13 0.441 2.462 -3.555
223 H HIS 14 H HIS 14 5.895 1.673 1.292
224 HA HIS 14 HA HIS 14 6.321 3.215 3.777
225 HB2 HIS 14 HB2 HIS 14 5.384 0.383 4.100
226 HB3 HIS 14 HB1 HIS 14 5.250 1.758 5.169
227 HD1 HIS 14 HD1 HIS 14 3.116 3.449 4.585
228 HD2 HIS 14 HD2 HIS 14 3.474 -0.152 2.467
229 HE1 HIS 14 HE1 HIS 14 0.869 3.043 3.439
230 H GLN 15 H GLN 15 6.861 -0.197 2.661
231 HA GLN 15 HA GLN 15 9.641 -0.098 3.605
232 HB2 GLN 15 HB2 GLN 15 7.297 -1.435 5.017
233 HB3 GLN 15 HB1 GLN 15 8.959 -1.922 5.269
234 HG2 GLN 15 HG2 GLN 15 9.493 0.478 5.917
235 HG3 GLN 15 HG1 GLN 15 7.746 0.763 5.952
236 HE21 GLN 15 HE22 GLN 15 10.406 -0.336 7.842
237 HE22 GLN 15 HE21 GLN 15 9.469 -1.064 9.129
238 H LYS 16 H LYS 16 10.674 -2.165 3.602
239 HA LYS 16 HA LYS 16 10.169 -3.523 1.095
240 HB2 LYS 16 HB2 LYS 16 12.338 -3.732 3.211
241 HB3 LYS 16 HB1 LYS 16 12.332 -4.669 1.703
242 HG2 LYS 16 HG2 LYS 16 12.276 -2.621 0.367
243 HG3 LYS 16 HG1 LYS 16 12.222 -1.616 1.830
244 HD2 LYS 16 HD2 LYS 16 14.386 -2.538 2.551
245 HD3 LYS 16 HD1 LYS 16 14.482 -3.496 1.049
246 HE2 LYS 16 HE2 LYS 16 14.265 -1.346 -0.248
247 HE3 LYS 16 HE1 LYS 16 14.315 -0.462 1.293
248 HZ1 LYS 16 HZ1 LYS 16 16.458 -1.557 1.685
249 HZ2 LYS 16 HZ2 LYS 16 16.411 -2.162 0.156
250 HZ3 LYS 16 HZ3 LYS 16 16.468 -0.533 0.393
251 HN1 NH2 17 H2 NH2 17 9.802 -4.351 4.556
252 HN2 NH2 17 H1 NH2 17 9.219 -5.974 4.269
Start of MODEL 8
1 H1 ACE 0 H1 ACE 0 -8.202 -4.347 -2.812
2 H2 ACE 0 H2 ACE 0 -8.476 -2.907 -1.806
3 H3 ACE 0 H3 ACE 0 -8.985 -4.513 -1.229
4 H ASP 1 H ASP 1 -11.225 -4.449 -1.200
5 HA ASP 1 HA ASP 1 -12.537 -4.643 -3.684
6 HB2 ASP 1 HB2 ASP 1 -12.976 -5.735 -1.346
7 HB3 ASP 1 HB1 ASP 1 -14.046 -4.350 -1.095
8 H ALA 2 H ALA 2 -14.334 -3.471 -4.510
9 HA ALA 2 HA ALA 2 -13.784 -0.830 -5.024
10 HB1 ALA 2 HB1 ALA 2 -15.183 -2.277 -6.452
11 HB2 ALA 2 HB2 ALA 2 -16.457 -2.289 -5.217
12 HB3 ALA 2 HB3 ALA 2 -16.053 -0.787 -6.058
13 H GLU 3 H GLU 3 -16.236 -2.043 -2.712
14 HA GLU 3 HA GLU 3 -17.376 0.433 -2.014
15 HB2 GLU 3 HB2 GLU 3 -18.262 -0.774 -0.102
16 HB3 GLU 3 HB1 GLU 3 -18.338 -1.769 -1.564
17 HG2 GLU 3 HG2 GLU 3 -16.103 -2.818 -0.792
18 HG3 GLU 3 HG1 GLU 3 -16.343 -1.952 0.736
19 H PHE 4 H PHE 4 -14.218 -0.737 -1.130
20 HA PHE 4 HA PHE 4 -14.054 1.281 1.043
21 HB2 PHE 4 HB2 PHE 4 -12.121 -0.914 0.320
22 HB3 PHE 4 HB1 PHE 4 -12.080 0.119 1.758
23 HD1 PHE 4 HD2 PHE 4 -14.199 0.064 3.286
24 HD2 PHE 4 HD1 PHE 4 -13.136 -2.989 0.458
25 HE1 PHE 4 HE2 PHE 4 -15.565 -1.586 4.559
26 HE2 PHE 4 HE1 PHE 4 -14.519 -4.638 1.699
27 HZ PHE 4 HZ PHE 4 -15.746 -3.927 3.754
28 H ARG 5 H ARG 5 -13.202 0.885 -2.284
29 HA ARG 5 HA ARG 5 -10.857 2.587 -2.255
30 HB2 ARG 5 HB2 ARG 5 -12.752 1.745 -4.476
31 HB3 ARG 5 HB1 ARG 5 -11.249 2.628 -4.721
32 HG2 ARG 5 HG2 ARG 5 -11.524 -0.205 -3.675
33 HG3 ARG 5 HG1 ARG 5 -10.888 0.317 -5.228
34 HD2 ARG 5 HD2 ARG 5 -9.622 0.847 -2.508
35 HD3 ARG 5 HD1 ARG 5 -9.074 -0.329 -3.693
36 HE ARG 5 HE ARG 5 -8.833 2.612 -3.807
37 HH11 ARG 5 1HH1 ARG 5 -8.321 -0.438 -5.562
38 HH12 ARG 5 1HH2 ARG 5 -7.208 0.295 -6.695
39 HH21 ARG 5 2HH2 ARG 5 -7.418 3.506 -5.317
40 HH22 ARG 5 2HH1 ARG 5 -6.718 2.509 -6.568
41 H ARG 6 H ARG 6 -13.474 3.529 -0.959
42 HA ARG 6 HA ARG 6 -14.488 5.733 -2.409
43 HB2 ARG 6 HB2 ARG 6 -14.502 5.214 0.585
44 HB3 ARG 6 HB1 ARG 6 -15.594 6.290 -0.294
45 HG2 ARG 6 HG2 ARG 6 -15.416 3.297 -0.496
46 HG3 ARG 6 HG1 ARG 6 -16.690 4.217 0.300
47 HD2 ARG 6 HD2 ARG 6 -17.794 3.767 -1.640
48 HD3 ARG 6 HD1 ARG 6 -17.019 5.257 -2.135
49 HE ARG 6 HE ARG 6 -15.976 2.496 -2.709
50 HH11 ARG 6 2HH1 ARG 6 -16.525 5.821 -3.904
51 HH12 ARG 6 2HH2 ARG 6 -15.961 5.417 -5.510
52 HH21 ARG 6 1HH2 ARG 6 -15.297 2.075 -4.822
53 HH22 ARG 6 1HH1 ARG 6 -15.297 3.346 -6.020
54 H ASP 7 H ASP 7 -14.471 7.960 -1.406
55 HA ASP 7 HA ASP 7 -11.935 9.178 -1.429
56 HB2 ASP 7 HB2 ASP 7 -14.188 10.191 -1.959
57 HB3 ASP 7 HB1 ASP 7 -14.578 10.127 -0.240
58 H SER 8 H SER 8 -13.460 7.483 1.148
59 HA SER 8 HA SER 8 -12.982 9.118 3.324
60 HB2 SER 8 HB2 SER 8 -13.211 6.090 3.321
61 HB3 SER 8 HB1 SER 8 -13.686 7.208 4.620
62 HG SER 8 HG SER 8 -15.251 8.055 3.167
63 H GLY 9 H GLY 9 -10.425 7.442 1.678
64 HA2 GLY 9 HA2 GLY 9 -8.708 7.546 4.082
65 HA3 GLY 9 HA1 GLY 9 -8.972 6.008 3.288
66 H TYR 10 H TYR 10 -6.669 6.822 0.654
67 HA TYR 10 HA TYR 10 -7.077 4.975 2.806
68 HB2 TYR 10 HB2 TYR 10 -9.076 5.205 0.783
69 HB3 TYR 10 HB1 TYR 10 -8.132 3.825 0.324
70 HD1 TYR 10 HD1 TYR 10 -7.448 2.565 2.934
71 HD2 TYR 10 HD2 TYR 10 -11.048 4.521 1.642
72 HE1 TYR 10 HE1 TYR 10 -8.724 1.215 4.539
73 HE2 TYR 10 HE2 TYR 10 -12.347 3.117 3.169
74 HH TYR 10 HH TYR 10 -12.293 1.476 4.810
75 H GLU 11 H GLU 11 -5.699 3.327 2.693
76 HA GLU 11 HA GLU 11 -5.092 2.352 0.022
77 HB2 GLU 11 HB2 GLU 11 -2.926 3.194 1.019
78 HB3 GLU 11 HB1 GLU 11 -3.152 2.048 2.346
79 HG2 GLU 11 HG2 GLU 11 -3.438 0.257 0.446
80 HG3 GLU 11 HG1 GLU 11 -2.747 1.484 -0.620
81 H VAL 12 H VAL 12 -6.799 0.928 0.104
82 HA VAL 12 HA VAL 12 -7.938 -0.159 2.428
83 HB VAL 12 HB VAL 12 -8.139 -0.858 -0.521
84 HG11 VAL 12 HG11 VAL 12 -9.879 -1.900 1.750
85 HG12 VAL 12 HG12 VAL 12 -10.239 -2.058 0.013
86 HG13 VAL 12 HG13 VAL 12 -8.839 -2.873 0.682
87 HG21 VAL 12 HG21 VAL 12 -8.959 1.391 0.199
88 HG22 VAL 12 HG22 VAL 12 -10.255 0.332 -0.347
89 HG23 VAL 12 HG23 VAL 12 -9.985 0.610 1.400
90 H HIS 13 H HIS 13 -5.242 -1.293 0.488
91 HA HIS 13 HA HIS 13 -5.638 -4.001 0.773
92 HB2 HIS 13 HB2 HIS 13 -3.096 -2.418 0.267
93 HB3 HIS 13 HB1 HIS 13 -3.188 -4.160 0.130
94 HD1 HIS 13 HD1 HIS 13 -2.579 -2.222 -2.374
95 HD2 HIS 13 HD2 HIS 13 -6.270 -3.917 -1.348
96 HE1 HIS 13 HE1 HIS 13 -4.005 -2.176 -4.480
97 H HIS 14 H HIS 14 -4.590 -1.964 3.335
98 HA HIS 14 HA HIS 14 -3.582 -4.364 4.824
99 HB2 HIS 14 HB2 HIS 14 -2.990 -1.478 5.514
100 HB3 HIS 14 HB1 HIS 14 -2.283 -2.925 6.213
101 HD1 HIS 14 HD1 HIS 14 -1.111 -4.484 3.890
102 HD2 HIS 14 HD2 HIS 14 -1.229 -0.292 4.067
103 HE1 HIS 14 HE1 HIS 14 0.621 -3.640 2.219
104 H GLN 15 H GLN 15 -6.492 -2.980 4.470
105 HA GLN 15 HA GLN 15 -7.093 -3.003 7.376
106 HB2 GLN 15 HB2 GLN 15 -7.634 -0.847 5.324
107 HB3 GLN 15 HB1 GLN 15 -8.688 -1.073 6.729
108 HG2 GLN 15 HG2 GLN 15 -6.850 -0.800 8.275
109 HG3 GLN 15 HG1 GLN 15 -5.671 -0.722 6.953
110 HE21 GLN 15 HE21 GLN 15 -8.856 0.917 7.487
111 HE22 GLN 15 HE22 GLN 15 -8.222 2.530 7.247
112 H LYS 16 H LYS 16 -8.925 -2.602 4.269
113 HA LYS 16 HA LYS 16 -10.941 -4.457 5.476
114 HB2 LYS 16 HB2 LYS 16 -11.299 -2.064 3.642
115 HB3 LYS 16 HB1 LYS 16 -12.577 -3.146 4.196
116 HG2 LYS 16 HG2 LYS 16 -10.910 -1.327 5.970
117 HG3 LYS 16 HG1 LYS 16 -12.579 -1.078 5.455
118 HD2 LYS 16 HD2 LYS 16 -13.184 -3.252 6.625
119 HD3 LYS 16 HD1 LYS 16 -11.540 -3.247 7.324
120 HE2 LYS 16 HE2 LYS 16 -11.975 -0.966 8.228
121 HE3 LYS 16 HE1 LYS 16 -13.613 -1.040 7.564
122 HZ1 LYS 16 HZ1 LYS 16 -14.045 -2.901 8.970
123 HZ2 LYS 16 HZ2 LYS 16 -12.525 -2.842 9.601
124 HZ3 LYS 16 HZ3 LYS 16 -13.572 -1.602 9.867
125 HN1 NH2 17 H2 NH2 17 -11.601 -6.270 2.534
126 HN2 NH2 17 H1 NH2 17 -12.241 -5.738 4.073
127 H1 ACE 0 H1 ACE 0 12.154 6.193 -2.410
128 H2 ACE 0 H2 ACE 0 12.616 7.906 -2.329
129 H3 ACE 0 H3 ACE 0 11.551 7.348 -3.625
130 H ASP 1 H ASP 1 14.886 7.213 -2.355
131 HA ASP 1 HA ASP 1 16.003 7.277 -4.984
132 HB2 ASP 1 HB2 ASP 1 16.904 8.164 -2.674
133 HB3 ASP 1 HB1 ASP 1 17.589 6.540 -2.519
134 H ALA 2 H ALA 2 17.237 5.724 -6.048
135 HA ALA 2 HA ALA 2 16.042 3.350 -6.524
136 HB1 ALA 2 HB1 ALA 2 18.127 2.766 -7.751
137 HB2 ALA 2 HB2 ALA 2 17.599 4.439 -8.036
138 HB3 ALA 2 HB3 ALA 2 18.956 4.105 -6.939
139 H GLU 3 H GLU 3 18.934 3.732 -4.483
140 HA GLU 3 HA GLU 3 19.668 1.158 -3.958
141 HB2 GLU 3 HB2 GLU 3 20.665 2.076 -1.884
142 HB3 GLU 3 HB1 GLU 3 20.922 3.128 -3.268
143 HG2 GLU 3 HG2 GLU 3 18.724 4.361 -2.441
144 HG3 GLU 3 HG1 GLU 3 19.027 3.464 -0.945
145 H PHE 4 H PHE 4 16.916 2.836 -2.379
146 HA PHE 4 HA PHE 4 16.307 0.312 -0.917
147 HB2 PHE 4 HB2 PHE 4 15.372 1.567 0.800
148 HB3 PHE 4 HB1 PHE 4 16.952 2.257 0.482
149 HD1 PHE 4 HD1 PHE 4 13.313 2.761 0.265
150 HD2 PHE 4 HD2 PHE 4 17.154 4.493 -0.540
151 HE1 PHE 4 HE1 PHE 4 12.263 5.009 0.045
152 HE2 PHE 4 HE2 PHE 4 16.127 6.747 -0.669
153 HZ PHE 4 HZ PHE 4 13.688 7.001 -0.373
154 H ARG 5 H ARG 5 15.297 2.341 -3.459
155 HA ARG 5 HA ARG 5 12.525 1.483 -3.437
156 HB2 ARG 5 HB2 ARG 5 13.245 3.721 -4.224
157 HB3 ARG 5 HB1 ARG 5 14.169 2.958 -5.517
158 HG2 ARG 5 HG2 ARG 5 12.003 3.803 -6.301
159 HG3 ARG 5 HG1 ARG 5 12.159 2.059 -6.499
160 HD2 ARG 5 HD2 ARG 5 9.917 2.575 -5.743
161 HD3 ARG 5 HD1 ARG 5 10.756 1.665 -4.509
162 HE ARG 5 HE ARG 5 10.706 3.462 -3.091
163 HH11 ARG 5 2HH1 ARG 5 9.738 4.604 -6.317
164 HH12 ARG 5 2HH2 ARG 5 8.999 6.058 -5.690
165 HH21 ARG 5 1HH1 ARG 5 9.671 5.321 -2.333
166 HH22 ARG 5 1HH2 ARG 5 8.944 6.445 -3.455
167 H ARG 6 H ARG 6 13.697 -0.680 -3.024
168 HA ARG 6 HA ARG 6 14.996 -2.015 -5.223
169 HB2 ARG 6 HB2 ARG 6 14.262 -2.640 -2.361
170 HB3 ARG 6 HB1 ARG 6 15.100 -3.817 -3.371
171 HG2 ARG 6 HG2 ARG 6 16.116 -1.044 -2.622
172 HG3 ARG 6 HG1 ARG 6 16.539 -2.530 -1.793
173 HD2 ARG 6 HD2 ARG 6 18.376 -2.229 -3.133
174 HD3 ARG 6 HD1 ARG 6 17.414 -3.340 -4.098
175 HE ARG 6 HE ARG 6 17.194 -0.410 -4.557
176 HH11 ARG 6 2HH1 ARG 6 18.265 -3.569 -5.762
177 HH12 ARG 6 2HH2 ARG 6 18.518 -2.976 -7.386
178 HH21 ARG 6 1HH1 ARG 6 17.511 0.308 -6.687
179 HH22 ARG 6 1HH2 ARG 6 18.105 -0.803 -7.902
180 H ASP 7 H ASP 7 14.341 -4.170 -5.970
181 HA ASP 7 HA ASP 7 11.452 -4.435 -6.355
182 HB2 ASP 7 HB2 ASP 7 11.961 -5.989 -7.986
183 HB3 ASP 7 HB1 ASP 7 13.291 -4.835 -8.094
184 H SER 8 H SER 8 13.694 -5.501 -4.062
185 HA SER 8 HA SER 8 12.874 -8.131 -3.566
186 HB2 SER 8 HB2 SER 8 14.362 -6.196 -1.758
187 HB3 SER 8 HB1 SER 8 14.355 -7.965 -1.611
188 HG SER 8 HG SER 8 15.408 -8.131 -3.546
189 H GLY 9 H GLY 9 10.462 -6.507 -3.459
190 HA2 GLY 9 HA2 GLY 9 9.233 -7.640 -1.135
191 HA3 GLY 9 HA1 GLY 9 9.382 -5.895 -1.004
192 H TYR 10 H TYR 10 6.874 -5.369 -3.602
193 HA TYR 10 HA TYR 10 7.740 -4.500 -1.014
194 HB2 TYR 10 HB2 TYR 10 9.437 -4.068 -3.341
195 HB3 TYR 10 HB1 TYR 10 8.728 -2.562 -2.909
196 HD1 TYR 10 HD2 TYR 10 8.615 -2.562 0.047
197 HD2 TYR 10 HD1 TYR 10 11.593 -4.193 -2.596
198 HE1 TYR 10 HE2 TYR 10 10.338 -2.180 1.767
199 HE2 TYR 10 HE1 TYR 10 13.310 -3.858 -0.871
200 HH TYR 10 HH TYR 10 13.803 -2.980 1.168
201 H GLU 11 H GLU 11 6.934 -2.503 -0.455
202 HA GLU 11 HA GLU 11 5.414 -0.963 -2.412
203 HB2 GLU 11 HB2 GLU 11 3.887 -2.531 -1.041
204 HB3 GLU 11 HB1 GLU 11 4.329 -1.539 0.356
205 HG2 GLU 11 HG2 GLU 11 3.583 0.447 -1.260
206 HG3 GLU 11 HG1 GLU 11 2.732 -0.850 -2.120
207 H VAL 12 H VAL 12 7.772 -0.215 -2.072
208 HA VAL 12 HA VAL 12 8.852 0.794 0.220
209 HB VAL 12 HB VAL 12 9.341 1.658 -2.630
210 HG11 VAL 12 HG11 VAL 12 10.981 2.157 -0.100
211 HG12 VAL 12 HG12 VAL 12 11.653 2.305 -1.727
212 HG13 VAL 12 HG13 VAL 12 10.359 3.371 -1.236
213 HG21 VAL 12 HG21 VAL 12 10.803 -0.331 -0.848
214 HG22 VAL 12 HG22 VAL 12 9.728 -0.733 -2.204
215 HG23 VAL 12 HG23 VAL 12 11.242 0.090 -2.513
216 H HIS 13 H HIS 13 6.305 2.296 -1.677
217 HA HIS 13 HA HIS 13 6.877 4.974 -1.058
218 HB2 HIS 13 HB2 HIS 13 4.272 3.566 -1.741
219 HB3 HIS 13 HB1 HIS 13 4.416 5.323 -1.581
220 HD1 HIS 13 HD1 HIS 13 5.710 6.615 -3.516
221 HD2 HIS 13 HD2 HIS 13 5.674 2.428 -3.847
222 HE1 HIS 13 HE1 HIS 13 6.682 6.058 -5.806
223 H HIS 14 H HIS 14 5.744 2.506 1.097
224 HA HIS 14 HA HIS 14 6.189 4.560 3.078
225 HB2 HIS 14 HB2 HIS 14 4.381 4.120 4.551
226 HB3 HIS 14 HB1 HIS 14 3.748 4.606 2.989
227 HD1 HIS 14 HD1 HIS 14 3.822 1.611 5.345
228 HD2 HIS 14 HD2 HIS 14 2.314 2.794 1.610
229 HE1 HIS 14 HE1 HIS 14 2.041 -0.096 4.708
230 H GLN 15 H GLN 15 6.930 1.536 1.907
231 HA GLN 15 HA GLN 15 7.905 0.551 4.510
232 HB2 GLN 15 HB2 GLN 15 7.963 -0.694 1.736
233 HB3 GLN 15 HB1 GLN 15 8.629 -1.416 3.204
234 HG2 GLN 15 HG2 GLN 15 6.413 -1.258 4.288
235 HG3 GLN 15 HG1 GLN 15 5.693 -0.710 2.772
236 HE21 GLN 15 HE22 GLN 15 6.040 -3.379 4.671
237 HE22 GLN 15 HE21 GLN 15 5.965 -4.629 3.446
238 H LYS 16 H LYS 16 10.232 -0.241 4.463
239 HA LYS 16 HA LYS 16 11.827 2.107 3.993
240 HB2 LYS 16 HB2 LYS 16 12.509 -0.606 5.173
241 HB3 LYS 16 HB1 LYS 16 13.559 0.815 5.210
242 HG2 LYS 16 HG2 LYS 16 11.985 2.062 6.574
243 HG3 LYS 16 HG1 LYS 16 10.760 0.811 6.417
244 HD2 LYS 16 HD2 LYS 16 11.773 0.644 8.600
245 HD3 LYS 16 HD1 LYS 16 12.208 -0.787 7.644
246 HE2 LYS 16 HE2 LYS 16 14.378 0.327 7.056
247 HE3 LYS 16 HE1 LYS 16 13.924 1.692 8.088
248 HZ1 LYS 16 HZ1 LYS 16 13.896 0.223 9.941
249 HZ2 LYS 16 HZ2 LYS 16 14.233 -1.072 8.979
250 HZ3 LYS 16 HZ3 LYS 16 15.354 0.112 9.177
251 HN1 NH2 17 H2 NH2 17 10.989 0.178 1.576
252 HN2 NH2 17 H1 NH2 17 12.515 0.001 0.736
Start of MODEL 9
1 H1 ACE 0 H1 ACE 0 -9.782 -5.186 -0.569
2 H2 ACE 0 H2 ACE 0 -9.787 -5.528 1.166
3 H3 ACE 0 H3 ACE 0 -9.224 -6.769 0.016
4 H ASP 1 H ASP 1 -12.099 -4.627 0.401
5 HA ASP 1 HA ASP 1 -13.937 -6.525 -0.695
6 HB2 ASP 1 HB2 ASP 1 -13.288 -7.180 1.915
7 HB3 ASP 1 HB1 ASP 1 -14.662 -6.111 2.164
8 H ALA 2 H ALA 2 -16.206 -5.709 -0.557
9 HA ALA 2 HA ALA 2 -16.339 -3.153 -1.547
10 HB1 ALA 2 HB1 ALA 2 -18.541 -4.808 -0.235
11 HB2 ALA 2 HB2 ALA 2 -18.807 -3.386 -1.254
12 HB3 ALA 2 HB3 ALA 2 -18.069 -4.841 -1.945
13 H GLU 3 H GLU 3 -17.145 -4.153 1.791
14 HA GLU 3 HA GLU 3 -18.021 -1.645 2.772
15 HB2 GLU 3 HB2 GLU 3 -17.797 -2.690 4.947
16 HB3 GLU 3 HB1 GLU 3 -18.437 -3.868 3.798
17 HG2 GLU 3 HG2 GLU 3 -15.970 -4.636 3.480
18 HG3 GLU 3 HG1 GLU 3 -15.611 -3.658 4.906
19 H PHE 4 H PHE 4 -14.794 -2.734 2.064
20 HA PHE 4 HA PHE 4 -13.595 -0.536 3.649
21 HB2 PHE 4 HB2 PHE 4 -12.189 -2.725 2.121
22 HB3 PHE 4 HB1 PHE 4 -11.499 -1.639 3.322
23 HD1 PHE 4 HD2 PHE 4 -13.082 -1.726 5.662
24 HD2 PHE 4 HD1 PHE 4 -12.446 -4.879 2.824
25 HE1 PHE 4 HE2 PHE 4 -13.541 -3.406 7.438
26 HE2 PHE 4 HE1 PHE 4 -12.934 -6.566 4.573
27 HZ PHE 4 HZ PHE 4 -13.454 -5.825 6.887
28 H ARG 5 H ARG 5 -14.472 -1.368 0.354
29 HA ARG 5 HA ARG 5 -12.604 0.447 -0.891
30 HB2 ARG 5 HB2 ARG 5 -15.180 -0.783 -1.902
31 HB3 ARG 5 HB1 ARG 5 -14.035 0.128 -2.889
32 HG2 ARG 5 HG2 ARG 5 -13.774 -2.658 -1.840
33 HG3 ARG 5 HG1 ARG 5 -13.562 -2.040 -3.459
34 HD2 ARG 5 HD2 ARG 5 -11.662 -1.646 -1.116
35 HD3 ARG 5 HD1 ARG 5 -11.409 -2.698 -2.501
36 HE ARG 5 HE ARG 5 -11.823 0.201 -2.964
37 HH11 ARG 5 1HH1 ARG 5 -9.508 -2.506 -3.024
38 HH12 ARG 5 1HH2 ARG 5 -8.309 -1.569 -3.879
39 HH21 ARG 5 2HH2 ARG 5 -10.244 1.347 -4.048
40 HH22 ARG 5 2HH1 ARG 5 -8.713 0.593 -4.436
41 H ARG 6 H ARG 6 -13.863 1.662 1.280
42 HA ARG 6 HA ARG 6 -15.862 3.535 0.418
43 HB2 ARG 6 HB2 ARG 6 -14.209 3.442 2.958
44 HB3 ARG 6 HB1 ARG 6 -15.722 4.324 2.699
45 HG2 ARG 6 HG2 ARG 6 -15.342 1.322 2.773
46 HG3 ARG 6 HG1 ARG 6 -16.048 2.314 4.043
47 HD2 ARG 6 HD2 ARG 6 -17.918 1.400 3.070
48 HD3 ARG 6 HD1 ARG 6 -17.820 2.983 2.281
49 HE ARG 6 HE ARG 6 -16.833 0.421 1.075
50 HH11 ARG 6 2HH1 ARG 6 -18.779 3.396 0.705
51 HH12 ARG 6 2HH2 ARG 6 -19.121 3.061 -0.974
52 HH21 ARG 6 1HH2 ARG 6 -17.288 0.076 -1.087
53 HH22 ARG 6 1HH1 ARG 6 -18.279 1.205 -1.983
54 H ASP 7 H ASP 7 -15.532 5.804 0.894
55 HA ASP 7 HA ASP 7 -13.296 6.951 -0.516
56 HB2 ASP 7 HB2 ASP 7 -15.645 7.747 -0.663
57 HB3 ASP 7 HB1 ASP 7 -15.649 8.078 1.073
58 H SER 8 H SER 8 -14.264 6.596 2.907
59 HA SER 8 HA SER 8 -12.850 8.886 3.733
60 HB2 SER 8 HB2 SER 8 -13.979 6.689 5.474
61 HB3 SER 8 HB1 SER 8 -13.728 8.394 5.904
62 HG SER 8 HG SER 8 -15.303 8.909 4.309
63 H GLY 9 H GLY 9 -11.147 6.308 2.789
64 HA2 GLY 9 HA2 GLY 9 -9.131 6.604 4.966
65 HA3 GLY 9 HA1 GLY 9 -9.399 5.094 4.090
66 H TYR 10 H TYR 10 -7.485 6.304 1.298
67 HA TYR 10 HA TYR 10 -7.515 4.268 3.315
68 HB2 TYR 10 HB2 TYR 10 -9.715 4.495 1.463
69 HB3 TYR 10 HB1 TYR 10 -8.726 3.187 0.900
70 HD1 TYR 10 HD1 TYR 10 -7.748 1.819 3.285
71 HD2 TYR 10 HD2 TYR 10 -11.547 3.733 2.618
72 HE1 TYR 10 HE1 TYR 10 -8.774 0.279 4.898
73 HE2 TYR 10 HE2 TYR 10 -12.594 2.188 4.236
74 HH TYR 10 HH TYR 10 -12.294 0.356 5.593
75 H GLU 11 H GLU 11 -6.204 2.608 2.846
76 HA GLU 11 HA GLU 11 -5.479 2.125 0.096
77 HB2 GLU 11 HB2 GLU 11 -3.549 3.388 1.220
78 HB3 GLU 11 HB1 GLU 11 -3.348 1.966 2.257
79 HG2 GLU 11 HG2 GLU 11 -3.424 0.705 -0.111
80 HG3 GLU 11 HG1 GLU 11 -2.964 2.301 -0.733
81 H VAL 12 H VAL 12 -7.290 0.788 0.565
82 HA VAL 12 HA VAL 12 -7.804 -0.934 2.598
83 HB VAL 12 HB VAL 12 -8.423 -1.216 -0.374
84 HG11 VAL 12 HG11 VAL 12 -8.818 -3.391 0.584
85 HG12 VAL 12 HG12 VAL 12 -9.637 -2.693 1.998
86 HG13 VAL 12 HG13 VAL 12 -10.383 -2.613 0.389
87 HG21 VAL 12 HG21 VAL 12 -9.267 0.861 0.748
88 HG22 VAL 12 HG22 VAL 12 -10.555 -0.218 0.228
89 HG23 VAL 12 HG23 VAL 12 -10.065 -0.172 1.949
90 H HIS 13 H HIS 13 -5.636 -1.474 -0.152
91 HA HIS 13 HA HIS 13 -5.599 -4.234 -0.142
92 HB2 HIS 13 HB2 HIS 13 -3.505 -2.198 -0.973
93 HB3 HIS 13 HB1 HIS 13 -3.344 -3.920 -1.298
94 HD1 HIS 13 HD1 HIS 13 -4.316 -4.715 -3.518
95 HD2 HIS 13 HD2 HIS 13 -6.060 -1.176 -2.077
96 HE1 HIS 13 HE1 HIS 13 -5.972 -3.947 -5.289
97 H HIS 14 H HIS 14 -4.276 -2.279 2.374
98 HA HIS 14 HA HIS 14 -3.686 -4.777 3.661
99 HB2 HIS 14 HB2 HIS 14 -1.431 -4.417 4.351
100 HB3 HIS 14 HB1 HIS 14 -1.497 -4.283 2.611
101 HD1 HIS 14 HD1 HIS 14 -1.090 -1.952 5.659
102 HD2 HIS 14 HD2 HIS 14 -0.696 -2.091 1.490
103 HE1 HIS 14 HE1 HIS 14 0.102 0.198 4.965
104 H GLN 15 H GLN 15 -5.091 -1.771 3.844
105 HA GLN 15 HA GLN 15 -4.535 -1.340 6.678
106 HB2 GLN 15 HB2 GLN 15 -6.221 0.060 4.612
107 HB3 GLN 15 HB1 GLN 15 -6.364 0.419 6.336
108 HG2 GLN 15 HG2 GLN 15 -4.002 0.966 6.522
109 HG3 GLN 15 HG1 GLN 15 -3.709 0.519 4.837
110 HE21 GLN 15 HE21 GLN 15 -2.823 2.942 5.326
111 HE22 GLN 15 HE22 GLN 15 -3.924 4.183 4.765
112 H LYS 16 H LYS 16 -7.205 -2.741 4.731
113 HA LYS 16 HA LYS 16 -8.080 -4.187 7.115
114 HB2 LYS 16 HB2 LYS 16 -9.972 -2.264 5.688
115 HB3 LYS 16 HB1 LYS 16 -10.485 -3.591 6.731
116 HG2 LYS 16 HG2 LYS 16 -9.003 -2.508 8.563
117 HG3 LYS 16 HG1 LYS 16 -9.051 -1.059 7.528
118 HD2 LYS 16 HD2 LYS 16 -11.584 -1.234 7.581
119 HD3 LYS 16 HD1 LYS 16 -11.410 -2.589 8.707
120 HE2 LYS 16 HE2 LYS 16 -10.091 -1.065 10.224
121 HE3 LYS 16 HE1 LYS 16 -10.468 0.278 9.128
122 HZ1 LYS 16 HZ1 LYS 16 -12.028 0.167 10.917
123 HZ2 LYS 16 HZ2 LYS 16 -12.797 -0.206 9.508
124 HZ3 LYS 16 HZ3 LYS 16 -12.401 -1.399 10.566
125 HN1 NH2 17 H2 NH2 17 -8.698 -5.349 3.262
126 HN2 NH2 17 H1 NH2 17 -7.925 -3.823 3.637
127 H1 ACE 0 H1 ACE 0 17.214 4.717 -4.241
128 H2 ACE 0 H2 ACE 0 16.117 5.991 -3.675
129 H3 ACE 0 H3 ACE 0 17.708 5.783 -2.916
130 H ASP 1 H ASP 1 16.568 2.723 -1.132
131 HA ASP 1 HA ASP 1 18.615 3.361 -3.098
132 HB2 ASP 1 HB2 ASP 1 18.691 4.859 -0.873
133 HB3 ASP 1 HB1 ASP 1 19.531 3.442 -0.239
134 H ALA 2 H ALA 2 20.162 1.799 -3.281
135 HA ALA 2 HA ALA 2 19.463 -0.650 -3.748
136 HB1 ALA 2 HB1 ALA 2 21.826 -1.319 -3.626
137 HB2 ALA 2 HB2 ALA 2 21.647 0.314 -4.304
138 HB3 ALA 2 HB3 ALA 2 22.190 0.096 -2.628
139 H GLU 3 H GLU 3 21.014 0.053 -0.619
140 HA GLU 3 HA GLU 3 21.284 -2.455 0.386
141 HB2 GLU 3 HB2 GLU 3 21.521 -1.402 2.553
142 HB3 GLU 3 HB1 GLU 3 22.246 -0.393 1.298
143 HG2 GLU 3 HG2 GLU 3 19.818 0.746 1.287
144 HG3 GLU 3 HG1 GLU 3 19.739 0.049 2.915
145 H PHE 4 H PHE 4 18.324 -0.462 0.739
146 HA PHE 4 HA PHE 4 16.912 -2.826 1.840
147 HB2 PHE 4 HB2 PHE 4 15.252 -1.260 2.596
148 HB3 PHE 4 HB1 PHE 4 16.845 -0.829 3.197
149 HD1 PHE 4 HD2 PHE 4 14.267 0.029 0.626
150 HD2 PHE 4 HD1 PHE 4 17.825 1.267 2.684
151 HE1 PHE 4 HE2 PHE 4 13.888 2.378 -0.125
152 HE2 PHE 4 HE1 PHE 4 17.433 3.616 1.985
153 HZ PHE 4 HZ PHE 4 15.421 4.175 0.637
154 H ARG 5 H ARG 5 17.295 -1.013 -1.096
155 HA ARG 5 HA ARG 5 14.738 -1.782 -2.246
156 HB2 ARG 5 HB2 ARG 5 17.299 -0.565 -3.306
157 HB3 ARG 5 HB1 ARG 5 16.042 -1.079 -4.411
158 HG2 ARG 5 HG2 ARG 5 15.734 0.996 -2.219
159 HG3 ARG 5 HG1 ARG 5 15.831 1.271 -3.952
160 HD2 ARG 5 HD2 ARG 5 13.568 0.170 -2.303
161 HD3 ARG 5 HD1 ARG 5 13.548 1.479 -3.484
162 HE ARG 5 HE ARG 5 13.300 -1.411 -3.947
163 HH11 ARG 5 2HH1 ARG 5 13.781 1.721 -5.538
164 HH12 ARG 5 2HH2 ARG 5 13.241 1.121 -7.087
165 HH21 ARG 5 1HH1 ARG 5 12.646 -2.148 -5.961
166 HH22 ARG 5 1HH2 ARG 5 12.615 -1.065 -7.334
167 H ARG 6 H ARG 6 16.211 -3.860 -0.961
168 HA ARG 6 HA ARG 6 17.128 -5.960 -2.516
169 HB2 ARG 6 HB2 ARG 6 15.095 -5.946 -0.261
170 HB3 ARG 6 HB1 ARG 6 16.137 -7.301 -0.710
171 HG2 ARG 6 HG2 ARG 6 16.997 -4.645 0.515
172 HG3 ARG 6 HG1 ARG 6 16.823 -6.165 1.359
173 HD2 ARG 6 HD2 ARG 6 19.119 -5.958 1.024
174 HD3 ARG 6 HD1 ARG 6 18.606 -7.121 -0.196
175 HE ARG 6 HE ARG 6 19.019 -4.221 -0.786
176 HH11 ARG 6 2HH1 ARG 6 19.818 -7.609 -1.566
177 HH12 ARG 6 2HH2 ARG 6 20.891 -7.142 -2.867
178 HH21 ARG 6 1HH1 ARG 6 20.421 -3.705 -2.453
179 HH22 ARG 6 1HH2 ARG 6 21.227 -4.964 -3.362
180 H ASP 7 H ASP 7 16.055 -7.366 -3.955
181 HA ASP 7 HA ASP 7 14.031 -6.266 -5.469
182 HB2 ASP 7 HB2 ASP 7 13.983 -8.365 -6.680
183 HB3 ASP 7 HB1 ASP 7 15.639 -7.939 -6.249
184 H SER 8 H SER 8 13.643 -8.642 -2.862
185 HA SER 8 HA SER 8 10.859 -9.116 -3.462
186 HB2 SER 8 HB2 SER 8 12.670 -10.011 -1.203
187 HB3 SER 8 HB1 SER 8 10.992 -10.537 -1.393
188 HG SER 8 HG SER 8 12.943 -10.821 -3.428
189 H GLY 9 H GLY 9 9.122 -8.247 -2.567
190 HA2 GLY 9 HA2 GLY 9 8.556 -7.632 0.001
191 HA3 GLY 9 HA1 GLY 9 9.143 -6.109 -0.635
192 H TYR 10 H TYR 10 6.136 -5.754 -2.671
193 HA TYR 10 HA TYR 10 7.364 -4.491 -0.475
194 HB2 TYR 10 HB2 TYR 10 9.059 -4.900 -2.738
195 HB3 TYR 10 HB1 TYR 10 8.539 -3.248 -2.833
196 HD1 TYR 10 HD1 TYR 10 8.365 -2.561 0.147
197 HD2 TYR 10 HD2 TYR 10 11.296 -4.706 -2.163
198 HE1 TYR 10 HE1 TYR 10 10.074 -1.944 1.788
199 HE2 TYR 10 HE2 TYR 10 13.034 -4.048 -0.552
200 HH TYR 10 HH TYR 10 13.496 -2.914 1.426
201 H GLU 11 H GLU 11 6.670 -2.440 -0.244
202 HA GLU 11 HA GLU 11 5.378 -0.975 -2.425
203 HB2 GLU 11 HB2 GLU 11 3.613 -2.143 -1.025
204 HB3 GLU 11 HB1 GLU 11 4.235 -1.269 0.377
205 HG2 GLU 11 HG2 GLU 11 3.835 0.867 -1.140
206 HG3 GLU 11 HG1 GLU 11 2.833 -0.202 -2.103
207 H VAL 12 H VAL 12 7.790 -0.524 -2.082
208 HA VAL 12 HA VAL 12 9.213 0.193 0.041
209 HB VAL 12 HB VAL 12 9.338 1.235 -2.800
210 HG11 VAL 12 HG11 VAL 12 10.622 2.832 -1.447
211 HG12 VAL 12 HG12 VAL 12 11.476 1.492 -0.643
212 HG13 VAL 12 HG13 VAL 12 11.711 1.813 -2.370
213 HG21 VAL 12 HG21 VAL 12 11.074 -0.824 -1.371
214 HG22 VAL 12 HG22 VAL 12 9.697 -1.231 -2.412
215 HG23 VAL 12 HG23 VAL 12 11.090 -0.407 -3.099
216 H HIS 13 H HIS 13 7.141 2.516 -1.762
217 HA HIS 13 HA HIS 13 8.359 4.763 -0.519
218 HB2 HIS 13 HB2 HIS 13 5.777 4.548 -2.100
219 HB3 HIS 13 HB1 HIS 13 6.571 6.060 -1.646
220 HD1 HIS 13 HD1 HIS 13 6.151 5.079 -4.697
221 HD2 HIS 13 HD2 HIS 13 9.635 4.791 -2.380
222 HE1 HIS 13 HE1 HIS 13 8.098 4.900 -6.325
223 H HIS 14 H HIS 14 6.201 2.596 0.921
224 HA HIS 14 HA HIS 14 6.711 4.257 3.132
225 HB2 HIS 14 HB2 HIS 14 4.740 4.757 4.129
226 HB3 HIS 14 HB1 HIS 14 4.450 5.168 2.460
227 HD1 HIS 14 HD1 HIS 14 2.610 3.795 5.117
228 HD2 HIS 14 HD2 HIS 14 3.271 2.682 1.128
229 HE1 HIS 14 HE1 HIS 14 0.621 2.361 4.430
230 H GLN 15 H GLN 15 7.470 1.680 2.046
231 HA GLN 15 HA GLN 15 7.308 0.162 4.582
232 HB2 GLN 15 HB2 GLN 15 7.454 -0.859 1.723
233 HB3 GLN 15 HB1 GLN 15 7.938 -1.827 3.094
234 HG2 GLN 15 HG2 GLN 15 5.676 -1.570 4.109
235 HG3 GLN 15 HG1 GLN 15 5.140 -0.749 2.636
236 HE21 GLN 15 HE22 GLN 15 3.868 -3.129 3.410
237 HE22 GLN 15 HE21 GLN 15 4.308 -4.394 2.282
238 H LYS 16 H LYS 16 9.435 -1.395 4.451
239 HA LYS 16 HA LYS 16 11.837 -0.087 3.498
240 HB2 LYS 16 HB2 LYS 16 12.676 0.467 5.778
241 HB3 LYS 16 HB1 LYS 16 11.333 1.467 5.256
242 HG2 LYS 16 HG2 LYS 16 9.780 0.050 6.654
243 HG3 LYS 16 HG1 LYS 16 11.195 -0.864 7.225
244 HD2 LYS 16 HD2 LYS 16 12.177 1.228 8.116
245 HD3 LYS 16 HD1 LYS 16 10.786 2.139 7.474
246 HE2 LYS 16 HE2 LYS 16 9.282 0.731 8.905
247 HE3 LYS 16 HE1 LYS 16 10.734 0.039 9.666
248 HZ1 LYS 16 HZ1 LYS 16 11.356 2.245 10.326
249 HZ2 LYS 16 HZ2 LYS 16 10.058 2.895 9.559
250 HZ3 LYS 16 HZ3 LYS 16 9.833 1.932 10.870
251 HN1 NH2 17 H2 NH2 17 13.824 -1.176 4.638
252 HN2 NH2 17 H1 NH2 17 13.664 -2.906 4.841
Start of MODEL 10
1 H1 ACE 0 H1 ACE 0 -17.405 -6.603 -0.706
2 H2 ACE 0 H2 ACE 0 -16.241 -7.591 0.190
3 H3 ACE 0 H3 ACE 0 -17.916 -7.454 0.764
4 H ASP 1 H ASP 1 -15.219 -5.294 -0.173
5 HA ASP 1 HA ASP 1 -15.050 -4.153 2.509
6 HB2 ASP 1 HB2 ASP 1 -13.350 -4.116 -0.024
7 HB3 ASP 1 HB1 ASP 1 -12.962 -3.113 1.365
8 H ALA 2 H ALA 2 -16.805 -3.261 -0.083
9 HA ALA 2 HA ALA 2 -16.632 -0.832 -0.999
10 HB1 ALA 2 HB1 ALA 2 -19.097 -1.910 0.415
11 HB2 ALA 2 HB2 ALA 2 -19.091 -0.662 -0.838
12 HB3 ALA 2 HB3 ALA 2 -18.576 -2.323 -1.231
13 H GLU 3 H GLU 3 -17.822 -1.216 2.376
14 HA GLU 3 HA GLU 3 -18.348 1.512 2.851
15 HB2 GLU 3 HB2 GLU 3 -18.577 0.841 5.145
16 HB3 GLU 3 HB1 GLU 3 -19.232 -0.417 4.094
17 HG2 GLU 3 HG2 GLU 3 -16.804 -1.468 4.310
18 HG3 GLU 3 HG1 GLU 3 -16.693 -0.414 5.737
19 H PHE 4 H PHE 4 -15.266 -0.132 2.837
20 HA PHE 4 HA PHE 4 -13.922 2.215 4.051
21 HB2 PHE 4 HB2 PHE 4 -12.852 -0.529 3.333
22 HB3 PHE 4 HB1 PHE 4 -11.964 0.755 4.156
23 HD1 PHE 4 HD2 PHE 4 -13.132 1.757 6.300
24 HD2 PHE 4 HD1 PHE 4 -14.012 -2.108 4.643
25 HE1 PHE 4 HE2 PHE 4 -14.007 1.025 8.504
26 HE2 PHE 4 HE1 PHE 4 -14.924 -2.831 6.839
27 HZ PHE 4 HZ PHE 4 -14.919 -1.281 8.771
28 H ARG 5 H ARG 5 -14.693 0.970 0.949
29 HA ARG 5 HA ARG 5 -12.376 1.905 -0.475
30 HB2 ARG 5 HB2 ARG 5 -15.178 1.286 -1.442
31 HB3 ARG 5 HB1 ARG 5 -13.764 1.506 -2.464
32 HG2 ARG 5 HG2 ARG 5 -14.243 -0.721 -0.465
33 HG3 ARG 5 HG1 ARG 5 -14.202 -0.841 -2.206
34 HD2 ARG 5 HD2 ARG 5 -11.864 -0.312 -0.348
35 HD3 ARG 5 HD1 ARG 5 -12.160 -1.773 -1.285
36 HE ARG 5 HE ARG 5 -10.877 0.638 -2.146
37 HH11 ARG 5 1HH1 ARG 5 -12.984 -1.895 -3.449
38 HH12 ARG 5 1HH2 ARG 5 -12.481 -1.602 -5.099
39 HH21 ARG 5 2HH2 ARG 5 -10.162 0.880 -4.263
40 HH22 ARG 5 2HH1 ARG 5 -10.888 -0.057 -5.550
41 H ARG 6 H ARG 6 -13.633 3.867 1.387
42 HA ARG 6 HA ARG 6 -14.948 5.886 -0.141
43 HB2 ARG 6 HB2 ARG 6 -13.717 5.987 2.633
44 HB3 ARG 6 HB1 ARG 6 -14.928 7.101 1.996
45 HG2 ARG 6 HG2 ARG 6 -15.303 4.158 2.621
46 HG3 ARG 6 HG1 ARG 6 -15.893 5.525 3.566
47 HD2 ARG 6 HD2 ARG 6 -17.814 4.996 2.462
48 HD3 ARG 6 HD1 ARG 6 -17.124 6.162 1.330
49 HE ARG 6 HE ARG 6 -16.899 3.185 1.066
50 HH11 ARG 6 2HH2 ARG 6 -17.518 6.327 -0.521
51 HH12 ARG 6 2HH1 ARG 6 -17.961 5.561 -2.028
52 HH21 ARG 6 1HH2 ARG 6 -17.462 2.291 -0.904
53 HH22 ARG 6 1HH1 ARG 6 -17.953 3.306 -2.238
54 H ASP 7 H ASP 7 -14.144 8.194 -0.027
55 HA ASP 7 HA ASP 7 -11.504 8.621 -1.010
56 HB2 ASP 7 HB2 ASP 7 -13.512 10.017 -1.455
57 HB3 ASP 7 HB1 ASP 7 -13.544 10.510 0.246
58 H SER 8 H SER 8 -12.731 8.232 2.205
59 HA SER 8 HA SER 8 -11.537 10.051 3.770
60 HB2 SER 8 HB2 SER 8 -11.952 7.144 4.524
61 HB3 SER 8 HB1 SER 8 -12.070 8.564 5.585
62 HG SER 8 HG SER 8 -14.099 7.770 4.881
63 H GLY 9 H GLY 9 -9.772 7.229 2.456
64 HA2 GLY 9 HA2 GLY 9 -7.477 7.802 4.300
65 HA3 GLY 9 HA1 GLY 9 -7.995 6.186 3.816
66 H TYR 10 H TYR 10 -6.474 6.443 0.589
67 HA TYR 10 HA TYR 10 -6.453 4.864 3.002
68 HB2 TYR 10 HB2 TYR 10 -8.897 5.224 1.506
69 HB3 TYR 10 HB1 TYR 10 -8.278 3.660 1.078
70 HD1 TYR 10 HD1 TYR 10 -7.109 2.620 3.609
71 HD2 TYR 10 HD2 TYR 10 -10.683 4.919 2.899
72 HE1 TYR 10 HE1 TYR 10 -8.127 1.626 5.600
73 HE2 TYR 10 HE2 TYR 10 -11.724 3.910 4.901
74 HH TYR 10 HH TYR 10 -9.990 1.520 6.943
75 H GLU 11 H GLU 11 -5.639 2.822 2.649
76 HA GLU 11 HA GLU 11 -5.447 1.795 -0.081
77 HB2 GLU 11 HB2 GLU 11 -3.235 2.809 0.604
78 HB3 GLU 11 HB1 GLU 11 -3.188 1.627 1.918
79 HG2 GLU 11 HG2 GLU 11 -3.528 -0.139 -0.018
80 HG3 GLU 11 HG1 GLU 11 -3.069 1.200 -1.090
81 H VAL 12 H VAL 12 -7.390 0.776 0.714
82 HA VAL 12 HA VAL 12 -7.858 -0.169 3.237
83 HB VAL 12 HB VAL 12 -9.141 -0.885 0.585
84 HG11 VAL 12 HG11 VAL 12 -11.136 -1.609 1.931
85 HG12 VAL 12 HG12 VAL 12 -9.775 -2.710 2.104
86 HG13 VAL 12 HG13 VAL 12 -10.136 -1.547 3.400
87 HG21 VAL 12 HG21 VAL 12 -9.983 0.934 2.872
88 HG22 VAL 12 HG22 VAL 12 -9.290 1.475 1.327
89 HG23 VAL 12 HG23 VAL 12 -10.856 0.662 1.347
90 H HIS 13 H HIS 13 -6.262 -1.939 0.595
91 HA HIS 13 HA HIS 13 -6.779 -4.468 1.663
92 HB2 HIS 13 HB2 HIS 13 -6.253 -4.035 -0.684
93 HB3 HIS 13 HB1 HIS 13 -4.593 -3.649 -0.248
94 HD1 HIS 13 HD1 HIS 13 -3.022 -5.710 -0.558
95 HD2 HIS 13 HD2 HIS 13 -7.024 -6.702 0.222
96 HE1 HIS 13 HE1 HIS 13 -3.175 -8.253 -0.671
97 H HIS 14 H HIS 14 -4.591 -2.155 3.013
98 HA HIS 14 HA HIS 14 -3.080 -4.297 4.423
99 HB2 HIS 14 HB2 HIS 14 -3.122 -1.290 4.717
100 HB3 HIS 14 HB1 HIS 14 -2.193 -2.375 5.755
101 HD1 HIS 14 HD1 HIS 14 -0.711 -4.261 3.842
102 HD2 HIS 14 HD2 HIS 14 -1.482 -0.203 3.093
103 HE1 HIS 14 HE1 HIS 14 1.017 -3.495 2.122
104 H GLN 15 H GLN 15 -5.927 -2.210 4.914
105 HA GLN 15 HA GLN 15 -6.108 -2.908 7.730
106 HB2 GLN 15 HB2 GLN 15 -7.799 -1.314 5.777
107 HB3 GLN 15 HB1 GLN 15 -8.401 -1.727 7.376
108 HG2 GLN 15 HG2 GLN 15 -5.816 -0.206 6.827
109 HG3 GLN 15 HG1 GLN 15 -7.337 0.520 7.328
110 HE21 GLN 15 HE21 GLN 15 -8.167 0.085 9.512
111 HE22 GLN 15 HE22 GLN 15 -7.067 -0.432 10.771
112 H LYS 16 H LYS 16 -7.428 -4.128 4.689
113 HA LYS 16 HA LYS 16 -8.637 -6.393 6.185
114 HB2 LYS 16 HB2 LYS 16 -9.983 -4.610 4.106
115 HB3 LYS 16 HB1 LYS 16 -10.546 -6.217 4.526
116 HG2 LYS 16 HG2 LYS 16 -10.574 -5.391 7.002
117 HG3 LYS 16 HG1 LYS 16 -10.351 -3.779 6.320
118 HD2 LYS 16 HD2 LYS 16 -12.623 -3.874 6.627
119 HD3 LYS 16 HD1 LYS 16 -12.495 -4.284 4.925
120 HE2 LYS 16 HE2 LYS 16 -12.791 -6.251 7.259
121 HE3 LYS 16 HE1 LYS 16 -14.112 -5.680 6.241
122 HZ1 LYS 16 HZ1 LYS 16 -12.987 -6.667 4.360
123 HZ2 LYS 16 HZ2 LYS 16 -11.863 -7.309 5.363
124 HZ3 LYS 16 HZ3 LYS 16 -13.440 -7.766 5.492
125 HN1 NH2 17 H2 NH2 17 -7.788 -8.609 3.590
126 HN2 NH2 17 H1 NH2 17 -8.656 -8.364 5.088
127 H1 ACE 0 H1 ACE 0 10.557 5.456 -3.268
128 H2 ACE 0 H2 ACE 0 11.584 5.575 -1.824
129 H3 ACE 0 H3 ACE 0 11.238 7.032 -2.777
130 H ASP 1 H ASP 1 13.862 5.933 -2.107
131 HA ASP 1 HA ASP 1 15.179 6.374 -4.545
132 HB2 ASP 1 HB2 ASP 1 15.856 6.704 -2.062
133 HB3 ASP 1 HB1 ASP 1 16.401 5.026 -2.139
134 H ALA 2 H ALA 2 16.566 4.998 -5.762
135 HA ALA 2 HA ALA 2 15.284 2.746 -6.768
136 HB1 ALA 2 HB1 ALA 2 18.195 3.602 -7.042
137 HB2 ALA 2 HB2 ALA 2 17.352 2.448 -8.090
138 HB3 ALA 2 HB3 ALA 2 16.830 4.141 -8.042
139 H GLU 3 H GLU 3 18.019 2.903 -4.490
140 HA GLU 3 HA GLU 3 18.589 0.167 -4.192
141 HB2 GLU 3 HB2 GLU 3 19.682 0.921 -2.110
142 HB3 GLU 3 HB1 GLU 3 20.031 1.950 -3.493
143 HG2 GLU 3 HG2 GLU 3 18.160 3.512 -2.645
144 HG3 GLU 3 HG1 GLU 3 18.171 2.548 -1.162
145 H PHE 4 H PHE 4 15.775 1.869 -3.052
146 HA PHE 4 HA PHE 4 15.078 -0.458 -1.329
147 HB2 PHE 4 HB2 PHE 4 13.619 2.181 -1.621
148 HB3 PHE 4 HB1 PHE 4 13.312 0.912 -0.430
149 HD1 PHE 4 HD1 PHE 4 15.671 0.165 0.807
150 HD2 PHE 4 HD2 PHE 4 14.708 4.032 -0.791
151 HE1 PHE 4 HE1 PHE 4 17.378 1.200 2.293
152 HE2 PHE 4 HE2 PHE 4 16.411 5.083 0.697
153 HZ PHE 4 HZ PHE 4 17.744 3.660 2.248
154 H ARG 5 H ARG 5 14.331 1.136 -4.380
155 HA ARG 5 HA ARG 5 11.891 -0.346 -4.851
156 HB2 ARG 5 HB2 ARG 5 13.734 1.182 -6.717
157 HB3 ARG 5 HB1 ARG 5 12.180 0.512 -7.186
158 HG2 ARG 5 HG2 ARG 5 12.683 2.800 -5.288
159 HG3 ARG 5 HG1 ARG 5 11.868 2.844 -6.841
160 HD2 ARG 5 HD2 ARG 5 10.850 1.488 -4.326
161 HD3 ARG 5 HD1 ARG 5 10.304 3.034 -4.934
162 HE ARG 5 HE ARG 5 9.816 0.338 -6.089
163 HH11 ARG 5 2HH1 ARG 5 9.060 3.801 -6.322
164 HH12 ARG 5 2HH2 ARG 5 7.482 3.502 -7.011
165 HH21 ARG 5 1HH1 ARG 5 7.758 0.017 -6.930
166 HH22 ARG 5 1HH2 ARG 5 6.754 1.390 -7.334
167 H ARG 6 H ARG 6 13.611 -2.116 -3.909
168 HA ARG 6 HA ARG 6 14.902 -3.719 -5.959
169 HB2 ARG 6 HB2 ARG 6 14.557 -4.035 -2.948
170 HB3 ARG 6 HB1 ARG 6 15.591 -5.042 -3.959
171 HG2 ARG 6 HG2 ARG 6 15.935 -2.082 -3.452
172 HG3 ARG 6 HG1 ARG 6 16.844 -3.381 -2.680
173 HD2 ARG 6 HD2 ARG 6 18.342 -2.701 -4.275
174 HD3 ARG 6 HD1 ARG 6 17.538 -4.025 -5.122
175 HE ARG 6 HE ARG 6 16.622 -1.204 -5.437
176 HH11 ARG 6 2HH1 ARG 6 18.198 -3.967 -7.049
177 HH12 ARG 6 2HH2 ARG 6 17.998 -3.251 -8.632
178 HH21 ARG 6 1HH1 ARG 6 16.350 -0.397 -7.515
179 HH22 ARG 6 1HH2 ARG 6 16.990 -1.274 -8.885
180 H ASP 7 H ASP 7 14.435 -6.036 -6.031
181 HA ASP 7 HA ASP 7 11.646 -6.598 -6.277
182 HB2 ASP 7 HB2 ASP 7 13.485 -7.498 -7.730
183 HB3 ASP 7 HB1 ASP 7 14.031 -8.489 -6.366
184 H SER 8 H SER 8 13.958 -7.145 -3.646
185 HA SER 8 HA SER 8 12.861 -9.232 -2.254
186 HB2 SER 8 HB2 SER 8 14.172 -6.663 -1.289
187 HB3 SER 8 HB1 SER 8 13.885 -8.068 -0.249
188 HG SER 8 HG SER 8 15.173 -9.308 -1.557
189 H GLY 9 H GLY 9 11.187 -6.216 -2.697
190 HA2 GLY 9 HA2 GLY 9 9.211 -7.025 -0.626
191 HA3 GLY 9 HA1 GLY 9 9.718 -5.348 -0.825
192 H TYR 10 H TYR 10 7.646 -4.938 -3.712
193 HA TYR 10 HA TYR 10 7.944 -4.168 -0.928
194 HB2 TYR 10 HB2 TYR 10 9.985 -3.642 -2.857
195 HB3 TYR 10 HB1 TYR 10 9.096 -2.164 -2.726
196 HD1 TYR 10 HD1 TYR 10 8.414 -2.024 0.210
197 HD2 TYR 10 HD2 TYR 10 11.972 -3.402 -1.789
198 HE1 TYR 10 HE1 TYR 10 9.731 -1.372 2.157
199 HE2 TYR 10 HE2 TYR 10 13.327 -2.682 0.146
200 HH TYR 10 HH TYR 10 13.290 -1.673 2.250
201 H GLU 11 H GLU 11 6.958 -2.143 -0.501
202 HA GLU 11 HA GLU 11 5.726 -0.642 -2.685
203 HB2 GLU 11 HB2 GLU 11 4.034 -2.195 -1.647
204 HB3 GLU 11 HB1 GLU 11 4.357 -1.396 -0.105
205 HG2 GLU 11 HG2 GLU 11 3.751 0.787 -1.594
206 HG3 GLU 11 HG1 GLU 11 2.886 -0.425 -2.545
207 H VAL 12 H VAL 12 7.942 0.173 -2.063
208 HA VAL 12 HA VAL 12 9.010 0.968 0.271
209 HB VAL 12 HB VAL 12 9.297 2.107 -2.518
210 HG11 VAL 12 HG11 VAL 12 11.060 2.730 -0.104
211 HG12 VAL 12 HG12 VAL 12 11.461 3.089 -1.800
212 HG13 VAL 12 HG13 VAL 12 10.101 3.903 -1.041
213 HG21 VAL 12 HG21 VAL 12 10.041 -0.207 -2.190
214 HG22 VAL 12 HG22 VAL 12 11.421 0.870 -2.375
215 HG23 VAL 12 HG23 VAL 12 10.993 0.272 -0.761
216 H HIS 13 H HIS 13 6.624 2.924 -1.587
217 HA HIS 13 HA HIS 13 7.449 5.314 -0.411
218 HB2 HIS 13 HB2 HIS 13 5.836 6.347 -1.572
219 HB3 HIS 13 HB1 HIS 13 5.948 4.873 -2.510
220 HD1 HIS 13 HD1 HIS 13 3.671 6.673 -0.001
221 HD2 HIS 13 HD2 HIS 13 3.697 3.304 -2.506
222 HE1 HIS 13 HE1 HIS 13 1.283 5.795 -0.050
223 H HIS 14 H HIS 14 5.658 2.814 1.138
224 HA HIS 14 HA HIS 14 5.786 4.492 3.477
225 HB2 HIS 14 HB2 HIS 14 3.605 4.630 4.155
226 HB3 HIS 14 HB1 HIS 14 3.444 4.921 2.429
227 HD1 HIS 14 HD1 HIS 14 2.323 2.608 5.135
228 HD2 HIS 14 HD2 HIS 14 2.594 2.662 0.956
229 HE1 HIS 14 HE1 HIS 14 0.841 0.713 4.307
230 H GLN 15 H GLN 15 5.931 1.369 2.071
231 HA GLN 15 HA GLN 15 5.904 0.056 4.706
232 HB2 GLN 15 HB2 GLN 15 6.421 -1.115 1.970
233 HB3 GLN 15 HB1 GLN 15 6.217 -1.986 3.486
234 HG2 GLN 15 HG2 GLN 15 4.013 -0.366 2.172
235 HG3 GLN 15 HG1 GLN 15 4.237 -2.105 2.032
236 HE21 GLN 15 HE22 GLN 15 3.270 -3.420 3.544
237 HE22 GLN 15 HE21 GLN 15 2.550 -2.851 5.032
238 H LYS 16 H LYS 16 7.751 -1.308 5.273
239 HA LYS 16 HA LYS 16 10.339 0.021 4.663
240 HB2 LYS 16 HB2 LYS 16 9.026 -0.492 7.363
241 HB3 LYS 16 HB1 LYS 16 10.682 0.083 7.132
242 HG2 LYS 16 HG2 LYS 16 9.707 2.025 5.791
243 HG3 LYS 16 HG1 LYS 16 8.125 1.548 6.413
244 HD2 LYS 16 HD2 LYS 16 10.568 2.300 8.063
245 HD3 LYS 16 HD1 LYS 16 9.210 3.362 7.736
246 HE2 LYS 16 HE2 LYS 16 8.922 0.712 9.224
247 HE3 LYS 16 HE1 LYS 16 9.240 2.264 10.015
248 HZ1 LYS 16 HZ1 LYS 16 6.890 1.619 8.415
249 HZ2 LYS 16 HZ2 LYS 16 6.954 1.887 10.036
250 HZ3 LYS 16 HZ3 LYS 16 7.245 3.115 8.985
251 HN1 NH2 17 H2 NH2 17 12.090 -1.222 6.290
252 HN2 NH2 17 H1 NH2 17 12.142 -2.932 5.920
Start of MODEL 11
1 H1 ACE 0 H1 ACE 0 -10.580 -5.187 -2.235
2 H2 ACE 0 H2 ACE 0 -10.570 -3.572 -2.974
3 H3 ACE 0 H3 ACE 0 -10.563 -3.740 -1.202
4 H ASP 1 H ASP 1 -12.473 -2.152 -1.712
5 HA ASP 1 HA ASP 1 -14.935 -3.324 -2.693
6 HB2 ASP 1 HB2 ASP 1 -14.571 -4.111 -0.180
7 HB3 ASP 1 HB1 ASP 1 -15.025 -2.445 0.192
8 H ALA 2 H ALA 2 -16.536 -1.737 -3.003
9 HA ALA 2 HA ALA 2 -15.741 0.895 -3.476
10 HB1 ALA 2 HB1 ALA 2 -18.208 1.336 -3.658
11 HB2 ALA 2 HB2 ALA 2 -17.713 -0.116 -4.548
12 HB3 ALA 2 HB3 ALA 2 -18.518 -0.272 -2.973
13 H GLU 3 H GLU 3 -17.441 -0.534 -0.657
14 HA GLU 3 HA GLU 3 -17.870 1.961 0.635
15 HB2 GLU 3 HB2 GLU 3 -18.695 0.697 2.455
16 HB3 GLU 3 HB1 GLU 3 -19.187 -0.151 0.992
17 HG2 GLU 3 HG2 GLU 3 -17.393 -1.771 1.258
18 HG3 GLU 3 HG1 GLU 3 -16.721 -0.915 2.637
19 H PHE 4 H PHE 4 -14.964 0.202 0.354
20 HA PHE 4 HA PHE 4 -13.804 1.712 2.648
21 HB2 PHE 4 HB2 PHE 4 -12.590 -0.522 1.007
22 HB3 PHE 4 HB1 PHE 4 -11.914 0.217 2.462
23 HD1 PHE 4 HD2 PHE 4 -14.170 0.324 4.344
24 HD2 PHE 4 HD1 PHE 4 -13.113 -2.734 1.502
25 HE1 PHE 4 HE2 PHE 4 -15.435 -1.344 5.663
26 HE2 PHE 4 HE1 PHE 4 -14.416 -4.393 2.801
27 HZ PHE 4 HZ PHE 4 -15.573 -3.707 4.899
28 H ARG 5 H ARG 5 -13.913 1.493 -0.848
29 HA ARG 5 HA ARG 5 -11.756 3.415 -1.254
30 HB2 ARG 5 HB2 ARG 5 -13.859 2.125 -3.016
31 HB3 ARG 5 HB1 ARG 5 -12.808 3.402 -3.609
32 HG2 ARG 5 HG2 ARG 5 -11.893 0.694 -2.576
33 HG3 ARG 5 HG1 ARG 5 -11.932 1.249 -4.246
34 HD2 ARG 5 HD2 ARG 5 -10.103 2.198 -2.017
35 HD3 ARG 5 HD1 ARG 5 -9.673 1.371 -3.513
36 HE ARG 5 HE ARG 5 -10.948 4.051 -3.614
37 HH11 ARG 5 1HH1 ARG 5 -7.989 2.133 -4.131
38 HH12 ARG 5 1HH2 ARG 5 -7.227 3.401 -5.058
39 HH21 ARG 5 2HH1 ARG 5 -9.915 5.630 -4.821
40 HH22 ARG 5 2HH2 ARG 5 -8.305 5.357 -5.449
41 H ARG 6 H ARG 6 -13.414 4.278 0.724
42 HA ARG 6 HA ARG 6 -15.056 6.514 -0.185
43 HB2 ARG 6 HB2 ARG 6 -14.066 5.563 2.536
44 HB3 ARG 6 HB1 ARG 6 -15.192 6.886 2.308
45 HG2 ARG 6 HG2 ARG 6 -15.661 4.000 1.603
46 HG3 ARG 6 HG1 ARG 6 -16.338 4.861 2.996
47 HD2 ARG 6 HD2 ARG 6 -18.145 5.017 1.650
48 HD3 ARG 6 HD1 ARG 6 -17.280 6.439 1.040
49 HE ARG 6 HE ARG 6 -16.788 3.803 -0.230
50 HH11 ARG 6 2HH1 ARG 6 -18.491 6.923 -0.551
51 HH12 ARG 6 2HH2 ARG 6 -18.703 6.728 -2.274
52 HH21 ARG 6 1HH2 ARG 6 -17.049 3.658 -2.450
53 HH22 ARG 6 1HH1 ARG 6 -17.916 4.898 -3.323
54 H ASP 7 H ASP 7 -14.447 8.681 1.030
55 HA ASP 7 HA ASP 7 -11.718 9.502 0.510
56 HB2 ASP 7 HB2 ASP 7 -13.936 10.761 2.175
57 HB3 ASP 7 HB1 ASP 7 -12.416 11.552 1.737
58 H SER 8 H SER 8 -13.150 7.743 3.020
59 HA SER 8 HA SER 8 -12.287 8.804 5.348
60 HB2 SER 8 HB2 SER 8 -12.747 5.879 4.649
61 HB3 SER 8 HB1 SER 8 -12.818 6.580 6.278
62 HG SER 8 HG SER 8 -14.877 6.419 5.312
63 H GLY 9 H GLY 9 -9.973 7.410 3.154
64 HA2 GLY 9 HA2 GLY 9 -7.970 7.360 5.295
65 HA3 GLY 9 HA1 GLY 9 -8.244 5.859 4.428
66 H TYR 10 H TYR 10 -6.399 7.108 1.568
67 HA TYR 10 HA TYR 10 -6.598 4.928 3.451
68 HB2 TYR 10 HB2 TYR 10 -8.693 5.504 1.511
69 HB3 TYR 10 HB1 TYR 10 -7.840 4.081 1.014
70 HD1 TYR 10 HD1 TYR 10 -7.184 2.590 3.406
71 HD2 TYR 10 HD2 TYR 10 -10.667 4.979 2.563
72 HE1 TYR 10 HE1 TYR 10 -8.508 1.197 4.946
73 HE2 TYR 10 HE2 TYR 10 -12.009 3.543 4.058
74 HH TYR 10 HH TYR 10 -10.572 0.746 5.813
75 H GLU 11 H GLU 11 -5.466 3.202 2.898
76 HA GLU 11 HA GLU 11 -4.832 2.792 0.079
77 HB2 GLU 11 HB2 GLU 11 -2.666 3.329 1.245
78 HB3 GLU 11 HB1 GLU 11 -2.976 2.007 2.370
79 HG2 GLU 11 HG2 GLU 11 -3.226 0.551 0.200
80 HG3 GLU 11 HG1 GLU 11 -2.404 1.888 -0.605
81 H VAL 12 H VAL 12 -6.869 1.715 0.100
82 HA VAL 12 HA VAL 12 -7.844 -0.048 2.033
83 HB VAL 12 HB VAL 12 -8.479 0.308 -0.912
84 HG11 VAL 12 HG11 VAL 12 -9.342 -1.930 -0.353
85 HG12 VAL 12 HG12 VAL 12 -10.107 -1.294 1.118
86 HG13 VAL 12 HG13 VAL 12 -10.670 -0.790 -0.483
87 HG21 VAL 12 HG21 VAL 12 -10.453 1.450 0.008
88 HG22 VAL 12 HG22 VAL 12 -9.860 1.166 1.664
89 HG23 VAL 12 HG23 VAL 12 -8.967 2.222 0.542
90 H HIS 13 H HIS 13 -5.295 -0.670 -0.229
91 HA HIS 13 HA HIS 13 -5.625 -3.467 -0.453
92 HB2 HIS 13 HB2 HIS 13 -4.119 -2.544 -1.943
93 HB3 HIS 13 HB1 HIS 13 -3.389 -1.490 -0.742
94 HD1 HIS 13 HD1 HIS 13 -1.178 -2.185 0.237
95 HD2 HIS 13 HD2 HIS 13 -3.207 -5.281 -1.725
96 HE1 HIS 13 HE1 HIS 13 0.464 -4.100 0.057
97 H HIS 14 H HIS 14 -4.815 -1.569 2.387
98 HA HIS 14 HA HIS 14 -3.919 -4.009 3.829
99 HB2 HIS 14 HB2 HIS 14 -4.219 -1.107 4.663
100 HB3 HIS 14 HB1 HIS 14 -3.815 -2.419 5.782
101 HD1 HIS 14 HD1 HIS 14 -1.536 -3.902 4.915
102 HD2 HIS 14 HD2 HIS 14 -2.264 -0.093 3.323
103 HE1 HIS 14 HE1 HIS 14 0.613 -3.181 3.758
104 H GLN 15 H GLN 15 -6.853 -2.023 3.351
105 HA GLN 15 HA GLN 15 -8.233 -3.086 5.599
106 HB2 GLN 15 HB2 GLN 15 -8.864 -0.991 4.574
107 HB3 GLN 15 HB1 GLN 15 -9.099 -1.775 3.029
108 HG2 GLN 15 HG2 GLN 15 -11.209 -1.260 4.036
109 HG3 GLN 15 HG1 GLN 15 -11.035 -3.004 3.866
110 HE21 GLN 15 HE21 GLN 15 -12.968 -2.663 5.472
111 HE22 GLN 15 HE22 GLN 15 -12.535 -2.628 7.170
112 H LYS 16 H LYS 16 -8.177 -3.883 2.121
113 HA LYS 16 HA LYS 16 -9.027 -6.649 2.537
114 HB2 LYS 16 HB2 LYS 16 -11.157 -5.384 2.682
115 HB3 LYS 16 HB1 LYS 16 -10.783 -4.564 1.160
116 HG2 LYS 16 HG2 LYS 16 -10.805 -6.726 -0.016
117 HG3 LYS 16 HG1 LYS 16 -11.171 -7.568 1.512
118 HD2 LYS 16 HD2 LYS 16 -13.340 -6.432 1.605
119 HD3 LYS 16 HD1 LYS 16 -12.877 -5.411 0.240
120 HE2 LYS 16 HE2 LYS 16 -12.577 -7.563 -1.113
121 HE3 LYS 16 HE1 LYS 16 -13.362 -8.415 0.229
122 HZ1 LYS 16 HZ1 LYS 16 -14.926 -7.807 -1.459
123 HZ2 LYS 16 HZ2 LYS 16 -15.255 -6.958 -0.091
124 HZ3 LYS 16 HZ3 LYS 16 -14.504 -6.218 -1.354
125 HN1 NH2 17 H2 NH2 17 -7.666 -7.296 -0.667
126 HN2 NH2 17 H1 NH2 17 -8.441 -7.934 0.765
127 H1 ACE 0 H1 ACE 0 8.110 4.955 -6.691
128 H2 ACE 0 H2 ACE 0 8.063 6.581 -7.408
129 H3 ACE 0 H3 ACE 0 6.643 5.531 -7.536
130 H ASP 1 H ASP 1 10.099 5.723 -8.403
131 HA ASP 1 HA ASP 1 9.412 4.850 -11.123
132 HB2 ASP 1 HB2 ASP 1 10.605 7.058 -10.388
133 HB3 ASP 1 HB1 ASP 1 12.049 6.032 -10.248
134 H ALA 2 H ALA 2 10.798 3.486 -12.307
135 HA ALA 2 HA ALA 2 10.704 0.999 -11.505
136 HB1 ALA 2 HB1 ALA 2 12.410 0.460 -13.265
137 HB2 ALA 2 HB2 ALA 2 11.131 1.577 -13.791
138 HB3 ALA 2 HB3 ALA 2 12.756 2.186 -13.398
139 H GLU 3 H GLU 3 13.904 2.629 -11.377
140 HA GLU 3 HA GLU 3 15.388 0.502 -10.567
141 HB2 GLU 3 HB2 GLU 3 17.076 2.105 -9.860
142 HB3 GLU 3 HB1 GLU 3 16.296 2.600 -11.359
143 HG2 GLU 3 HG2 GLU 3 14.741 4.071 -9.862
144 HG3 GLU 3 HG1 GLU 3 15.901 3.741 -8.563
145 H PHE 4 H PHE 4 13.559 2.631 -8.358
146 HA PHE 4 HA PHE 4 14.470 1.015 -6.041
147 HB2 PHE 4 HB2 PHE 4 13.977 2.888 -4.702
148 HB3 PHE 4 HB1 PHE 4 14.934 3.458 -6.059
149 HD1 PHE 4 HD1 PHE 4 11.546 3.354 -4.559
150 HD2 PHE 4 HD2 PHE 4 13.965 4.970 -7.711
151 HE1 PHE 4 HE1 PHE 4 9.855 5.144 -4.926
152 HE2 PHE 4 HE2 PHE 4 12.295 6.802 -8.049
153 HZ PHE 4 HZ PHE 4 10.276 6.907 -6.620
154 H ARG 5 H ARG 5 11.755 1.501 -8.099
155 HA ARG 5 HA ARG 5 9.759 0.655 -6.176
156 HB2 ARG 5 HB2 ARG 5 9.212 2.220 -7.963
157 HB3 ARG 5 HB1 ARG 5 9.687 1.047 -9.188
158 HG2 ARG 5 HG2 ARG 5 7.221 1.206 -8.863
159 HG3 ARG 5 HG1 ARG 5 7.863 -0.410 -8.620
160 HD2 ARG 5 HD2 ARG 5 6.212 0.005 -6.905
161 HD3 ARG 5 HD1 ARG 5 7.781 -0.087 -6.144
162 HE ARG 5 HE ARG 5 7.696 2.182 -5.629
163 HH11 ARG 5 2HH2 ARG 5 4.969 1.376 -7.777
164 HH12 ARG 5 2HH1 ARG 5 4.104 2.840 -7.381
165 HH21 ARG 5 1HH1 ARG 5 6.487 4.024 -5.119
166 HH22 ARG 5 1HH2 ARG 5 4.940 4.306 -5.882
167 H ARG 6 H ARG 6 11.363 -1.051 -5.578
168 HA ARG 6 HA ARG 6 11.733 -3.267 -7.430
169 HB2 ARG 6 HB2 ARG 6 12.942 -2.449 -4.770
170 HB3 ARG 6 HB1 ARG 6 13.382 -3.949 -5.595
171 HG2 ARG 6 HG2 ARG 6 13.747 -1.135 -6.678
172 HG3 ARG 6 HG1 ARG 6 15.002 -2.131 -5.968
173 HD2 ARG 6 HD2 ARG 6 15.428 -2.461 -8.192
174 HD3 ARG 6 HD1 ARG 6 14.436 -3.860 -7.828
175 HE ARG 6 HE ARG 6 13.468 -1.344 -9.133
176 HH11 ARG 6 2HH1 ARG 6 13.298 -4.907 -8.971
177 HH12 ARG 6 2HH2 ARG 6 12.186 -4.998 -10.317
178 HH21 ARG 6 1HH1 ARG 6 12.034 -1.541 -10.839
179 HH22 ARG 6 1HH2 ARG 6 11.484 -3.113 -11.371
180 H ASP 7 H ASP 7 11.365 -5.367 -6.957
181 HA ASP 7 HA ASP 7 9.089 -5.998 -5.220
182 HB2 ASP 7 HB2 ASP 7 10.850 -7.637 -7.100
183 HB3 ASP 7 HB1 ASP 7 9.468 -8.282 -6.208
184 H SER 8 H SER 8 12.526 -5.901 -4.950
185 HA SER 8 HA SER 8 13.170 -8.176 -3.592
186 HB2 SER 8 HB2 SER 8 14.320 -5.372 -3.328
187 HB3 SER 8 HB1 SER 8 15.117 -6.846 -2.744
188 HG SER 8 HG SER 8 15.872 -6.463 -4.780
189 H GLY 9 H GLY 9 11.052 -5.819 -2.326
190 HA2 GLY 9 HA2 GLY 9 11.290 -6.866 0.447
191 HA3 GLY 9 HA1 GLY 9 10.669 -5.258 0.022
192 H TYR 10 H TYR 10 7.496 -6.600 -1.129
193 HA TYR 10 HA TYR 10 8.649 -4.386 0.238
194 HB2 TYR 10 HB2 TYR 10 9.359 -4.843 -2.537
195 HB3 TYR 10 HB1 TYR 10 8.241 -3.525 -2.504
196 HD1 TYR 10 HD2 TYR 10 8.871 -2.100 -0.004
197 HD2 TYR 10 HD1 TYR 10 11.511 -3.966 -2.840
198 HE1 TYR 10 HE2 TYR 10 10.679 -0.617 0.733
199 HE2 TYR 10 HE1 TYR 10 13.328 -2.479 -2.120
200 HH TYR 10 HH TYR 10 12.915 -0.105 0.522
201 H GLU 11 H GLU 11 7.245 -2.554 0.191
202 HA GLU 11 HA GLU 11 5.138 -2.485 -1.749
203 HB2 GLU 11 HB2 GLU 11 4.113 -3.516 0.388
204 HB3 GLU 11 HB1 GLU 11 4.365 -1.933 1.124
205 HG2 GLU 11 HG2 GLU 11 3.197 -1.248 -1.307
206 HG3 GLU 11 HG1 GLU 11 2.450 -2.815 -1.006
207 H VAL 12 H VAL 12 6.757 -1.022 -2.499
208 HA VAL 12 HA VAL 12 8.297 0.682 -1.091
209 HB VAL 12 HB VAL 12 7.444 0.672 -3.969
210 HG11 VAL 12 HG11 VAL 12 9.704 2.318 -2.746
211 HG12 VAL 12 HG12 VAL 12 9.525 1.986 -4.481
212 HG13 VAL 12 HG13 VAL 12 8.299 2.923 -3.656
213 HG21 VAL 12 HG21 VAL 12 8.701 -1.289 -3.122
214 HG22 VAL 12 HG22 VAL 12 9.634 -0.388 -4.305
215 HG23 VAL 12 HG23 VAL 12 10.007 -0.205 -2.582
216 H HIS 13 H HIS 13 4.951 1.429 -1.872
217 HA HIS 13 HA HIS 13 5.218 4.244 -1.759
218 HB2 HIS 13 HB2 HIS 13 2.869 2.386 -1.272
219 HB3 HIS 13 HB1 HIS 13 2.725 4.123 -1.063
220 HD1 HIS 13 HD1 HIS 13 1.604 2.029 -3.545
221 HD2 HIS 13 HD2 HIS 13 4.112 5.393 -3.496
222 HE1 HIS 13 HE1 HIS 13 1.487 3.052 -5.869
223 H HIS 14 H HIS 14 5.643 1.960 0.793
224 HA HIS 14 HA HIS 14 4.932 3.902 2.898
225 HB2 HIS 14 HB2 HIS 14 6.001 1.067 2.991
226 HB3 HIS 14 HB1 HIS 14 5.834 2.079 4.422
227 HD1 HIS 14 HD1 HIS 14 3.350 2.574 5.307
228 HD2 HIS 14 HD2 HIS 14 3.702 0.372 1.781
229 HE1 HIS 14 HE1 HIS 14 1.010 1.707 4.775
230 H GLN 15 H GLN 15 7.726 3.509 0.897
231 HA GLN 15 HA GLN 15 9.339 4.762 3.034
232 HB2 GLN 15 HB2 GLN 15 11.317 4.210 1.848
233 HB3 GLN 15 HB1 GLN 15 10.378 2.791 2.245
234 HG2 GLN 15 HG2 GLN 15 9.655 2.541 -0.071
235 HG3 GLN 15 HG1 GLN 15 10.480 4.051 -0.507
236 HE21 GLN 15 HE22 GLN 15 11.902 3.014 -2.017
237 HE22 GLN 15 HE21 GLN 15 13.179 1.944 -1.481
238 H LYS 16 H LYS 16 10.701 6.447 2.509
239 HA LYS 16 HA LYS 16 11.320 8.436 1.788
240 HB2 LYS 16 HB2 LYS 16 10.917 7.414 -0.616
241 HB3 LYS 16 HB1 LYS 16 9.501 8.466 -0.620
242 HG2 LYS 16 HG2 LYS 16 11.092 9.931 -1.496
243 HG3 LYS 16 HG1 LYS 16 11.228 10.315 0.213
244 HD2 LYS 16 HD2 LYS 16 13.459 10.074 -0.586
245 HD3 LYS 16 HD1 LYS 16 13.124 8.568 0.301
246 HE2 LYS 16 HE2 LYS 16 12.500 7.476 -1.861
247 HE3 LYS 16 HE1 LYS 16 12.885 8.969 -2.713
248 HZ1 LYS 16 HZ1 LYS 16 15.135 8.756 -1.927
249 HZ2 LYS 16 HZ2 LYS 16 14.761 7.353 -1.154
250 HZ3 LYS 16 HZ3 LYS 16 14.682 7.432 -2.798
251 HN1 NH2 17 H2 NH2 17 7.755 7.990 1.193
252 HN2 NH2 17 H1 NH2 17 7.302 9.439 2.068
Start of MODEL 12
1 H1 ACE 0 H1 ACE 0 -9.913 -6.066 -2.024
2 H2 ACE 0 H2 ACE 0 -9.509 -4.342 -2.217
3 H3 ACE 0 H3 ACE 0 -10.095 -4.956 -0.651
4 H ASP 1 H ASP 1 -12.256 -5.715 -0.494
5 HA ASP 1 HA ASP 1 -14.124 -5.888 -2.556
6 HB2 ASP 1 HB2 ASP 1 -13.913 -6.858 -0.150
7 HB3 ASP 1 HB1 ASP 1 -14.842 -5.450 0.352
8 H ALA 2 H ALA 2 -16.196 -4.763 -2.743
9 HA ALA 2 HA ALA 2 -16.117 -2.132 -3.490
10 HB1 ALA 2 HB1 ALA 2 -18.463 -3.779 -2.447
11 HB2 ALA 2 HB2 ALA 2 -18.606 -2.276 -3.371
12 HB3 ALA 2 HB3 ALA 2 -17.873 -3.705 -4.120
13 H GLU 3 H GLU 3 -17.317 -3.331 -0.304
14 HA GLU 3 HA GLU 3 -18.021 -0.833 0.805
15 HB2 GLU 3 HB2 GLU 3 -18.080 -2.057 2.910
16 HB3 GLU 3 HB1 GLU 3 -18.751 -3.062 1.622
17 HG2 GLU 3 HG2 GLU 3 -16.488 -4.180 1.393
18 HG3 GLU 3 HG1 GLU 3 -15.932 -3.244 2.785
19 H PHE 4 H PHE 4 -14.846 -2.065 0.275
20 HA PHE 4 HA PHE 4 -13.658 -0.072 2.142
21 HB2 PHE 4 HB2 PHE 4 -12.318 -2.403 0.740
22 HB3 PHE 4 HB1 PHE 4 -11.632 -1.382 1.999
23 HD1 PHE 4 HD1 PHE 4 -13.659 -1.232 4.076
24 HD2 PHE 4 HD2 PHE 4 -12.670 -4.536 1.529
25 HE1 PHE 4 HE1 PHE 4 -14.451 -2.794 5.821
26 HE2 PHE 4 HE2 PHE 4 -13.471 -6.116 3.273
27 HZ PHE 4 HZ PHE 4 -14.345 -5.242 5.432
28 H ARG 5 H ARG 5 -14.200 -0.844 -1.220
29 HA ARG 5 HA ARG 5 -12.325 1.188 -2.155
30 HB2 ARG 5 HB2 ARG 5 -14.556 -0.380 -3.486
31 HB3 ARG 5 HB1 ARG 5 -13.563 0.803 -4.325
32 HG2 ARG 5 HG2 ARG 5 -12.853 -1.939 -3.382
33 HG3 ARG 5 HG1 ARG 5 -12.586 -1.195 -4.944
34 HD2 ARG 5 HD2 ARG 5 -11.007 -0.824 -2.383
35 HD3 ARG 5 HD1 ARG 5 -10.430 -1.472 -3.912
36 HE ARG 5 HE ARG 5 -11.386 1.216 -4.225
37 HH11 ARG 5 1HH1 ARG 5 -8.537 -0.570 -3.097
38 HH12 ARG 5 1HH2 ARG 5 -7.583 0.882 -2.914
39 HH21 ARG 5 2HH2 ARG 5 -10.138 3.060 -3.917
40 HH22 ARG 5 2HH1 ARG 5 -8.476 2.930 -3.389
41 H ARG 6 H ARG 6 -13.669 2.170 -0.102
42 HA ARG 6 HA ARG 6 -15.725 4.041 -1.001
43 HB2 ARG 6 HB2 ARG 6 -14.195 3.848 1.621
44 HB3 ARG 6 HB1 ARG 6 -15.652 4.794 1.333
45 HG2 ARG 6 HG2 ARG 6 -15.425 1.773 1.292
46 HG3 ARG 6 HG1 ARG 6 -16.079 2.742 2.602
47 HD2 ARG 6 HD2 ARG 6 -18.010 2.039 1.613
48 HD3 ARG 6 HD1 ARG 6 -17.778 3.616 0.842
49 HE ARG 6 HE ARG 6 -16.750 1.146 -0.477
50 HH11 ARG 6 2HH1 ARG 6 -19.244 3.675 -0.472
51 HH12 ARG 6 2HH2 ARG 6 -19.751 3.315 -2.106
52 HH21 ARG 6 1HH2 ARG 6 -17.457 0.732 -2.593
53 HH22 ARG 6 1HH1 ARG 6 -18.760 1.666 -3.286
54 H ASP 7 H ASP 7 -15.320 6.324 -0.790
55 HA ASP 7 HA ASP 7 -12.696 7.353 -1.457
56 HB2 ASP 7 HB2 ASP 7 -14.874 8.335 -2.173
57 HB3 ASP 7 HB1 ASP 7 -15.266 8.682 -0.482
58 H SER 8 H SER 8 -14.332 6.487 1.484
59 HA SER 8 HA SER 8 -13.385 8.560 3.130
60 HB2 SER 8 HB2 SER 8 -14.677 5.899 3.850
61 HB3 SER 8 HB1 SER 8 -14.591 7.334 4.891
62 HG SER 8 HG SER 8 -15.827 8.448 3.355
63 H GLY 9 H GLY 9 -11.047 6.822 2.002
64 HA2 GLY 9 HA2 GLY 9 -9.659 6.592 4.597
65 HA3 GLY 9 HA1 GLY 9 -9.688 5.191 3.541
66 H TYR 10 H TYR 10 -7.113 6.637 1.480
67 HA TYR 10 HA TYR 10 -7.546 4.456 3.288
68 HB2 TYR 10 HB2 TYR 10 -9.212 4.740 0.915
69 HB3 TYR 10 HB1 TYR 10 -8.073 3.466 0.615
70 HD1 TYR 10 HD1 TYR 10 -7.706 2.029 3.076
71 HD2 TYR 10 HD2 TYR 10 -11.260 3.904 1.527
72 HE1 TYR 10 HE1 TYR 10 -9.065 0.438 4.349
73 HE2 TYR 10 HE2 TYR 10 -12.650 2.298 2.800
74 HH TYR 10 HH TYR 10 -11.200 -0.310 4.781
75 H GLU 11 H GLU 11 -6.009 2.915 3.088
76 HA GLU 11 HA GLU 11 -5.140 2.475 0.373
77 HB2 GLU 11 HB2 GLU 11 -3.147 3.410 1.710
78 HB3 GLU 11 HB1 GLU 11 -3.212 1.892 2.610
79 HG2 GLU 11 HG2 GLU 11 -3.224 0.795 0.202
80 HG3 GLU 11 HG1 GLU 11 -2.650 2.376 -0.341
81 H VAL 12 H VAL 12 -6.685 0.945 0.130
82 HA VAL 12 HA VAL 12 -7.729 -0.796 2.069
83 HB VAL 12 HB VAL 12 -7.787 -0.832 -0.952
84 HG11 VAL 12 HG11 VAL 12 -9.885 -2.211 -0.724
85 HG12 VAL 12 HG12 VAL 12 -8.416 -3.083 -0.301
86 HG13 VAL 12 HG13 VAL 12 -9.479 -2.465 0.986
87 HG21 VAL 12 HG21 VAL 12 -10.013 0.129 -0.669
88 HG22 VAL 12 HG22 VAL 12 -9.818 0.082 1.103
89 HG23 VAL 12 HG23 VAL 12 -8.813 1.155 0.105
90 H HIS 13 H HIS 13 -4.825 -1.027 0.182
91 HA HIS 13 HA HIS 13 -4.504 -3.827 0.161
92 HB2 HIS 13 HB2 HIS 13 -3.144 -2.552 -1.263
93 HB3 HIS 13 HB1 HIS 13 -2.749 -1.385 -0.017
94 HD1 HIS 13 HD1 HIS 13 -0.595 -1.821 1.412
95 HD2 HIS 13 HD2 HIS 13 -1.658 -4.849 -1.273
96 HE1 HIS 13 HE1 HIS 13 1.402 -3.404 1.275
97 H HIS 14 H HIS 14 -4.185 -1.448 2.792
98 HA HIS 14 HA HIS 14 -3.112 -3.548 4.582
99 HB2 HIS 14 HB2 HIS 14 -3.529 -0.587 5.017
100 HB3 HIS 14 HB1 HIS 14 -2.905 -1.715 6.231
101 HD1 HIS 14 HD1 HIS 14 -0.604 -3.176 5.116
102 HD2 HIS 14 HD2 HIS 14 -1.774 0.540 3.576
103 HE1 HIS 14 HE1 HIS 14 1.347 -2.327 3.692
104 H GLN 15 H GLN 15 -6.235 -2.211 3.688
105 HA GLN 15 HA GLN 15 -7.664 -3.150 5.981
106 HB2 GLN 15 HB2 GLN 15 -8.553 -1.774 3.997
107 HB3 GLN 15 HB1 GLN 15 -8.525 -3.286 3.096
108 HG2 GLN 15 HG2 GLN 15 -10.715 -3.056 3.857
109 HG3 GLN 15 HG1 GLN 15 -9.984 -4.337 4.808
110 HE21 GLN 15 HE21 GLN 15 -10.899 -4.232 6.847
111 HE22 GLN 15 HE22 GLN 15 -11.107 -2.756 7.765
112 H LYS 16 H LYS 16 -6.293 -4.588 3.055
113 HA LYS 16 HA LYS 16 -7.045 -7.348 3.677
114 HB2 LYS 16 HB2 LYS 16 -5.350 -6.006 1.538
115 HB3 LYS 16 HB1 LYS 16 -5.606 -7.752 1.630
116 HG2 LYS 16 HG2 LYS 16 -8.015 -7.476 1.342
117 HG3 LYS 16 HG1 LYS 16 -7.861 -5.716 1.380
118 HD2 LYS 16 HD2 LYS 16 -8.057 -6.449 -0.918
119 HD3 LYS 16 HD1 LYS 16 -6.480 -5.726 -0.621
120 HE2 LYS 16 HE2 LYS 16 -6.307 -7.673 -2.084
121 HE3 LYS 16 HE1 LYS 16 -5.459 -7.965 -0.555
122 HZ1 LYS 16 HZ1 LYS 16 -7.327 -9.222 0.182
123 HZ2 LYS 16 HZ2 LYS 16 -8.150 -8.926 -1.207
124 HZ3 LYS 16 HZ3 LYS 16 -6.775 -9.835 -1.243
125 HN1 NH2 17 H2 NH2 17 -3.399 -6.485 5.235
126 HN2 NH2 17 H1 NH2 17 -4.561 -5.247 4.818
127 H1 ACE 0 H1 ACE 0 19.005 6.984 -9.585
128 H2 ACE 0 H2 ACE 0 18.467 5.328 -9.938
129 H3 ACE 0 H3 ACE 0 17.301 6.542 -9.376
130 H ASP 1 H ASP 1 16.956 4.630 -7.804
131 HA ASP 1 HA ASP 1 18.605 4.982 -5.360
132 HB2 ASP 1 HB2 ASP 1 15.810 3.913 -5.896
133 HB3 ASP 1 HB1 ASP 1 16.657 3.690 -4.360
134 H ALA 2 H ALA 2 20.014 3.498 -4.834
135 HA ALA 2 HA ALA 2 20.085 0.938 -6.283
136 HB1 ALA 2 HB1 ALA 2 22.076 2.331 -6.329
137 HB2 ALA 2 HB2 ALA 2 22.155 2.362 -4.563
138 HB3 ALA 2 HB3 ALA 2 22.393 0.835 -5.437
139 H GLU 3 H GLU 3 21.399 1.343 -3.053
140 HA GLU 3 HA GLU 3 21.301 -1.221 -2.588
141 HB2 GLU 3 HB2 GLU 3 21.845 -0.824 -0.305
142 HB3 GLU 3 HB1 GLU 3 22.493 0.501 -1.259
143 HG2 GLU 3 HG2 GLU 3 20.385 1.819 -0.605
144 HG3 GLU 3 HG1 GLU 3 20.043 0.518 0.548
145 H PHE 4 H PHE 4 18.591 0.844 -1.424
146 HA PHE 4 HA PHE 4 17.361 -1.483 -0.162
147 HB2 PHE 4 HB2 PHE 4 15.924 0.061 0.895
148 HB3 PHE 4 HB1 PHE 4 17.528 0.782 0.927
149 HD1 PHE 4 HD2 PHE 4 18.074 2.592 -0.773
150 HD2 PHE 4 HD1 PHE 4 14.121 0.968 -0.413
151 HE1 PHE 4 HE2 PHE 4 17.165 4.567 -1.972
152 HE2 PHE 4 HE1 PHE 4 13.213 2.888 -1.711
153 HZ PHE 4 HZ PHE 4 14.723 4.721 -2.440
154 H ARG 5 H ARG 5 16.958 0.386 -3.143
155 HA ARG 5 HA ARG 5 14.169 -0.316 -3.444
156 HB2 ARG 5 HB2 ARG 5 15.074 1.864 -4.034
157 HB3 ARG 5 HB1 ARG 5 16.148 1.140 -5.222
158 HG2 ARG 5 HG2 ARG 5 14.065 2.290 -6.081
159 HG3 ARG 5 HG1 ARG 5 14.378 0.676 -6.702
160 HD2 ARG 5 HD2 ARG 5 12.559 1.008 -4.304
161 HD3 ARG 5 HD1 ARG 5 11.947 1.432 -5.894
162 HE ARG 5 HE ARG 5 12.510 -1.246 -4.886
163 HH11 ARG 5 2HH1 ARG 5 11.981 0.682 -7.832
164 HH12 ARG 5 2HH2 ARG 5 11.543 -0.716 -8.786
165 HH21 ARG 5 1HH1 ARG 5 11.936 -3.024 -6.179
166 HH22 ARG 5 1HH2 ARG 5 11.502 -2.784 -7.856
167 H ARG 6 H ARG 6 15.027 -2.562 -3.054
168 HA ARG 6 HA ARG 6 16.170 -4.052 -5.232
169 HB2 ARG 6 HB2 ARG 6 15.107 -4.754 -2.480
170 HB3 ARG 6 HB1 ARG 6 15.946 -5.897 -3.541
171 HG2 ARG 6 HG2 ARG 6 17.105 -3.398 -2.260
172 HG3 ARG 6 HG1 ARG 6 17.412 -5.062 -1.795
173 HD2 ARG 6 HD2 ARG 6 19.317 -4.552 -2.944
174 HD3 ARG 6 HD1 ARG 6 18.379 -5.393 -4.170
175 HE ARG 6 HE ARG 6 18.613 -2.404 -3.917
176 HH11 ARG 6 2HH1 ARG 6 18.542 -5.257 -6.074
177 HH12 ARG 6 2HH2 ARG 6 18.639 -4.264 -7.510
178 HH21 ARG 6 1HH2 ARG 6 18.691 -1.221 -5.824
179 HH22 ARG 6 1HH1 ARG 6 18.715 -2.032 -7.371
180 H ASP 7 H ASP 7 15.181 -6.003 -5.996
181 HA ASP 7 HA ASP 7 12.656 -5.476 -7.178
182 HB2 ASP 7 HB2 ASP 7 14.501 -6.612 -8.295
183 HB3 ASP 7 HB1 ASP 7 14.496 -7.907 -7.088
184 H SER 8 H SER 8 13.641 -7.723 -4.545
185 HA SER 8 HA SER 8 10.989 -8.889 -4.378
186 HB2 SER 8 HB2 SER 8 13.486 -9.263 -2.693
187 HB3 SER 8 HB1 SER 8 11.970 -10.173 -2.501
188 HG SER 8 HG SER 8 12.266 -10.719 -4.787
189 H GLY 9 H GLY 9 9.432 -8.429 -2.932
190 HA2 GLY 9 HA2 GLY 9 9.332 -7.555 -0.427
191 HA3 GLY 9 HA1 GLY 9 9.620 -6.048 -1.287
192 H TYR 10 H TYR 10 6.203 -6.083 -2.484
193 HA TYR 10 HA TYR 10 7.758 -4.659 -0.583
194 HB2 TYR 10 HB2 TYR 10 8.899 -4.864 -3.172
195 HB3 TYR 10 HB1 TYR 10 8.077 -3.346 -3.193
196 HD1 TYR 10 HD1 TYR 10 8.533 -2.445 -0.267
197 HD2 TYR 10 HD2 TYR 10 11.124 -4.280 -3.165
198 HE1 TYR 10 HE1 TYR 10 10.435 -1.410 0.831
199 HE2 TYR 10 HE2 TYR 10 13.081 -3.250 -2.048
200 HH TYR 10 HH TYR 10 13.793 -1.873 -0.304
201 H GLU 11 H GLU 11 6.900 -2.648 -0.164
202 HA GLU 11 HA GLU 11 5.175 -1.416 -2.142
203 HB2 GLU 11 HB2 GLU 11 3.704 -2.544 -0.382
204 HB3 GLU 11 HB1 GLU 11 4.382 -1.398 0.783
205 HG2 GLU 11 HG2 GLU 11 3.745 0.386 -1.112
206 HG3 GLU 11 HG1 GLU 11 2.671 -0.900 -1.669
207 H VAL 12 H VAL 12 7.415 -0.659 -2.367
208 HA VAL 12 HA VAL 12 9.241 0.412 -0.784
209 HB VAL 12 HB VAL 12 8.343 1.264 -3.553
210 HG11 VAL 12 HG11 VAL 12 10.918 2.070 -2.139
211 HG12 VAL 12 HG12 VAL 12 10.608 2.243 -3.883
212 HG13 VAL 12 HG13 VAL 12 9.637 3.152 -2.735
213 HG21 VAL 12 HG21 VAL 12 10.773 -0.363 -2.689
214 HG22 VAL 12 HG22 VAL 12 9.233 -1.087 -3.188
215 HG23 VAL 12 HG23 VAL 12 10.138 -0.113 -4.336
216 H HIS 13 H HIS 13 6.373 2.240 -1.918
217 HA HIS 13 HA HIS 13 7.536 4.718 -1.127
218 HB2 HIS 13 HB2 HIS 13 4.832 4.019 -2.293
219 HB3 HIS 13 HB1 HIS 13 5.390 5.670 -2.000
220 HD1 HIS 13 HD1 HIS 13 5.591 3.157 -4.693
221 HD2 HIS 13 HD2 HIS 13 8.057 6.119 -3.023
222 HE1 HIS 13 HE1 HIS 13 7.478 3.565 -6.362
223 H HIS 14 H HIS 14 6.244 2.524 0.929
224 HA HIS 14 HA HIS 14 6.892 4.529 2.771
225 HB2 HIS 14 HB2 HIS 14 5.102 4.631 4.315
226 HB3 HIS 14 HB1 HIS 14 4.520 5.138 2.748
227 HD1 HIS 14 HD1 HIS 14 3.777 2.709 5.460
228 HD2 HIS 14 HD2 HIS 14 2.961 3.237 1.372
229 HE1 HIS 14 HE1 HIS 14 1.787 1.210 4.913
230 H GLN 15 H GLN 15 6.859 1.281 1.865
231 HA GLN 15 HA GLN 15 7.776 0.355 4.494
232 HB2 GLN 15 HB2 GLN 15 7.965 -0.919 1.751
233 HB3 GLN 15 HB1 GLN 15 8.544 -1.634 3.254
234 HG2 GLN 15 HG2 GLN 15 6.283 -1.556 4.204
235 HG3 GLN 15 HG1 GLN 15 5.635 -0.927 2.690
236 HE21 GLN 15 HE22 GLN 15 4.675 -3.296 3.859
237 HE22 GLN 15 HE21 GLN 15 5.151 -4.652 2.859
238 H LYS 16 H LYS 16 9.856 0.152 5.046
239 HA LYS 16 HA LYS 16 11.744 2.055 4.159
240 HB2 LYS 16 HB2 LYS 16 11.896 -0.422 5.934
241 HB3 LYS 16 HB1 LYS 16 13.218 0.724 5.750
242 HG2 LYS 16 HG2 LYS 16 11.940 2.531 6.653
243 HG3 LYS 16 HG1 LYS 16 10.452 1.582 6.687
244 HD2 LYS 16 HD2 LYS 16 11.446 1.807 8.913
245 HD3 LYS 16 HD1 LYS 16 11.400 0.107 8.408
246 HE2 LYS 16 HE2 LYS 16 13.756 0.157 7.822
247 HE3 LYS 16 HE1 LYS 16 13.834 1.906 8.089
248 HZ1 LYS 16 HZ1 LYS 16 14.710 0.648 9.934
249 HZ2 LYS 16 HZ2 LYS 16 13.394 1.530 10.387
250 HZ3 LYS 16 HZ3 LYS 16 13.252 -0.092 10.160
251 HN1 NH2 17 H2 NH2 17 12.697 -1.459 2.188
252 HN2 NH2 17 H1 NH2 17 11.392 -1.431 3.358
Start of MODEL 13
1 H1 ACE 0 H1 ACE 0 -12.382 -3.884 -6.283
2 H2 ACE 0 H2 ACE 0 -12.892 -5.557 -6.614
3 H3 ACE 0 H3 ACE 0 -13.861 -4.197 -7.214
4 H ASP 1 H ASP 1 -14.616 -2.627 -5.401
5 HA ASP 1 HA ASP 1 -16.055 -4.207 -3.441
6 HB2 ASP 1 HB2 ASP 1 -13.611 -3.601 -2.534
7 HB3 ASP 1 HB1 ASP 1 -14.363 -2.022 -2.252
8 H ALA 2 H ALA 2 -17.941 -3.225 -2.926
9 HA ALA 2 HA ALA 2 -18.751 -0.742 -4.183
10 HB1 ALA 2 HB1 ALA 2 -20.826 -1.130 -2.892
11 HB2 ALA 2 HB2 ALA 2 -20.321 -2.609 -3.740
12 HB3 ALA 2 HB3 ALA 2 -20.038 -2.425 -1.988
13 H GLU 3 H GLU 3 -17.159 -1.501 -1.191
14 HA GLU 3 HA GLU 3 -18.576 0.658 0.253
15 HB2 GLU 3 HB2 GLU 3 -19.413 -1.733 0.333
16 HB3 GLU 3 HB1 GLU 3 -17.869 -2.215 1.029
17 HG2 GLU 3 HG2 GLU 3 -19.518 -1.976 2.741
18 HG3 GLU 3 HG1 GLU 3 -18.264 -0.748 2.965
19 H PHE 4 H PHE 4 -15.642 -1.388 0.197
20 HA PHE 4 HA PHE 4 -14.317 0.328 2.209
21 HB2 PHE 4 HB2 PHE 4 -13.728 -2.388 1.001
22 HB3 PHE 4 HB1 PHE 4 -12.518 -1.504 1.920
23 HD1 PHE 4 HD2 PHE 4 -15.897 -3.007 2.134
24 HD2 PHE 4 HD1 PHE 4 -12.693 -1.120 4.256
25 HE1 PHE 4 HE2 PHE 4 -16.951 -3.675 4.288
26 HE2 PHE 4 HE1 PHE 4 -13.722 -1.788 6.428
27 HZ PHE 4 HZ PHE 4 -15.841 -3.086 6.444
28 H ARG 5 H ARG 5 -14.213 -0.278 -1.259
29 HA ARG 5 HA ARG 5 -11.652 1.090 -1.590
30 HB2 ARG 5 HB2 ARG 5 -13.730 -0.017 -3.475
31 HB3 ARG 5 HB1 ARG 5 -12.373 0.940 -4.053
32 HG2 ARG 5 HG2 ARG 5 -12.180 -1.714 -2.584
33 HG3 ARG 5 HG1 ARG 5 -11.875 -1.427 -4.288
34 HD2 ARG 5 HD2 ARG 5 -10.237 -0.606 -1.894
35 HD3 ARG 5 HD1 ARG 5 -9.766 -1.644 -3.223
36 HE ARG 5 HE ARG 5 -10.038 1.329 -3.243
37 HH11 ARG 5 1HH1 ARG 5 -8.843 -1.567 -4.909
38 HH12 ARG 5 1HH2 ARG 5 -7.839 -0.640 -5.994
39 HH21 ARG 5 2HH2 ARG 5 -8.696 2.472 -4.667
40 HH22 ARG 5 2HH1 ARG 5 -7.739 1.611 -5.848
41 H ARG 6 H ARG 6 -12.686 2.720 -0.082
42 HA ARG 6 HA ARG 6 -14.288 4.782 -1.395
43 HB2 ARG 6 HB2 ARG 6 -13.294 4.398 1.451
44 HB3 ARG 6 HB1 ARG 6 -14.265 5.777 0.886
45 HG2 ARG 6 HG2 ARG 6 -15.022 2.848 0.922
46 HG3 ARG 6 HG1 ARG 6 -15.673 4.133 1.949
47 HD2 ARG 6 HD2 ARG 6 -16.508 5.249 -0.214
48 HD3 ARG 6 HD1 ARG 6 -16.132 3.717 -1.032
49 HE ARG 6 HE ARG 6 -17.515 2.663 0.791
50 HH11 ARG 6 2HH1 ARG 6 -18.347 5.871 -0.530
51 HH12 ARG 6 2HH2 ARG 6 -20.028 5.718 -0.084
52 HH21 ARG 6 1HH1 ARG 6 -19.694 2.568 1.388
53 HH22 ARG 6 1HH2 ARG 6 -20.775 3.877 0.979
54 H ASP 7 H ASP 7 -13.473 6.856 -1.840
55 HA ASP 7 HA ASP 7 -10.632 7.183 -2.073
56 HB2 ASP 7 HB2 ASP 7 -11.096 9.271 -3.031
57 HB3 ASP 7 HB1 ASP 7 -12.366 8.183 -3.594
58 H SER 8 H SER 8 -13.048 8.289 0.305
59 HA SER 8 HA SER 8 -11.408 10.209 1.519
60 HB2 SER 8 HB2 SER 8 -13.890 8.826 2.560
61 HB3 SER 8 HB1 SER 8 -13.154 10.255 3.301
62 HG SER 8 HG SER 8 -13.889 11.456 1.764
63 H GLY 9 H GLY 9 -10.495 7.105 1.626
64 HA2 GLY 9 HA2 GLY 9 -9.179 7.484 4.273
65 HA3 GLY 9 HA1 GLY 9 -9.344 5.932 3.460
66 H TYR 10 H TYR 10 -6.543 6.718 1.333
67 HA TYR 10 HA TYR 10 -7.165 4.935 3.471
68 HB2 TYR 10 HB2 TYR 10 -9.021 5.055 1.312
69 HB3 TYR 10 HB1 TYR 10 -7.990 3.718 0.913
70 HD1 TYR 10 HD1 TYR 10 -7.466 2.566 3.678
71 HD2 TYR 10 HD2 TYR 10 -11.039 4.177 1.901
72 HE1 TYR 10 HE1 TYR 10 -8.805 1.210 5.165
73 HE2 TYR 10 HE2 TYR 10 -12.416 2.712 3.336
74 HH TYR 10 HH TYR 10 -10.880 0.451 5.702
75 H GLU 11 H GLU 11 -5.845 3.057 3.298
76 HA GLU 11 HA GLU 11 -4.919 2.457 0.605
77 HB2 GLU 11 HB2 GLU 11 -2.921 3.329 1.931
78 HB3 GLU 11 HB1 GLU 11 -3.110 1.917 2.985
79 HG2 GLU 11 HG2 GLU 11 -3.170 0.552 0.734
80 HG3 GLU 11 HG1 GLU 11 -2.525 2.019 -0.001
81 H VAL 12 H VAL 12 -6.770 1.214 0.524
82 HA VAL 12 HA VAL 12 -7.766 -0.465 2.511
83 HB VAL 12 HB VAL 12 -8.138 -0.644 -0.512
84 HG11 VAL 12 HG11 VAL 12 -9.848 -1.714 1.785
85 HG12 VAL 12 HG12 VAL 12 -10.426 -1.568 0.115
86 HG13 VAL 12 HG13 VAL 12 -9.094 -2.652 0.476
87 HG21 VAL 12 HG21 VAL 12 -9.751 0.850 1.589
88 HG22 VAL 12 HG22 VAL 12 -8.676 1.607 0.385
89 HG23 VAL 12 HG23 VAL 12 -10.101 0.754 -0.152
90 H HIS 13 H HIS 13 -5.050 -0.980 0.385
91 HA HIS 13 HA HIS 13 -5.338 -3.747 0.032
92 HB2 HIS 13 HB2 HIS 13 -2.732 -2.192 -0.034
93 HB3 HIS 13 HB1 HIS 13 -3.110 -3.696 -0.887
94 HD1 HIS 13 HD1 HIS 13 -5.617 -3.176 -2.472
95 HD2 HIS 13 HD2 HIS 13 -2.933 -0.091 -1.524
96 HE1 HIS 13 HE1 HIS 13 -6.187 -1.227 -4.000
97 H HIS 14 H HIS 14 -4.318 -2.055 2.883
98 HA HIS 14 HA HIS 14 -3.069 -4.485 4.061
99 HB2 HIS 14 HB2 HIS 14 -3.611 -1.721 5.178
100 HB3 HIS 14 HB1 HIS 14 -2.884 -3.039 6.077
101 HD1 HIS 14 HD1 HIS 14 -0.399 -3.880 5.135
102 HD2 HIS 14 HD2 HIS 14 -2.008 -0.284 3.712
103 HE1 HIS 14 HE1 HIS 14 1.536 -2.575 4.104
104 H GLN 15 H GLN 15 -6.192 -2.849 3.874
105 HA GLN 15 HA GLN 15 -7.233 -4.140 6.264
106 HB2 GLN 15 HB2 GLN 15 -8.643 -2.506 4.121
107 HB3 GLN 15 HB1 GLN 15 -9.278 -2.934 5.695
108 HG2 GLN 15 HG2 GLN 15 -7.063 -0.989 5.031
109 HG3 GLN 15 HG1 GLN 15 -8.602 -0.712 5.840
110 HE21 GLN 15 HE21 GLN 15 -8.623 -0.599 8.043
111 HE22 GLN 15 HE22 GLN 15 -7.320 -1.136 9.077
112 H LYS 16 H LYS 16 -7.342 -4.611 2.770
113 HA LYS 16 HA LYS 16 -8.114 -7.360 3.095
114 HB2 LYS 16 HB2 LYS 16 -10.141 -7.299 1.735
115 HB3 LYS 16 HB1 LYS 16 -10.335 -6.438 3.246
116 HG2 LYS 16 HG2 LYS 16 -10.144 -4.270 2.113
117 HG3 LYS 16 HG1 LYS 16 -9.741 -5.064 0.581
118 HD2 LYS 16 HD2 LYS 16 -12.056 -4.374 0.523
119 HD3 LYS 16 HD1 LYS 16 -11.984 -6.148 0.564
120 HE2 LYS 16 HE2 LYS 16 -12.312 -6.041 3.049
121 HE3 LYS 16 HE1 LYS 16 -12.542 -4.284 2.915
122 HZ1 LYS 16 HZ1 LYS 16 -14.606 -5.414 2.957
123 HZ2 LYS 16 HZ2 LYS 16 -14.401 -4.796 1.441
124 HZ3 LYS 16 HZ3 LYS 16 -14.174 -6.403 1.720
125 HN1 NH2 17 H2 NH2 17 -6.949 -7.941 -0.191
126 HN2 NH2 17 H1 NH2 17 -7.891 -8.587 1.137
127 H1 ACE 0 H1 ACE 0 14.899 8.893 -2.592
128 H2 ACE 0 H2 ACE 0 13.628 7.687 -2.933
129 H3 ACE 0 H3 ACE 0 15.217 7.186 -2.309
130 H ASP 1 H ASP 1 14.822 5.749 -4.352
131 HA ASP 1 HA ASP 1 15.477 6.943 -6.911
132 HB2 ASP 1 HB2 ASP 1 17.663 7.082 -5.760
133 HB3 ASP 1 HB1 ASP 1 17.578 5.356 -5.388
134 H ALA 2 H ALA 2 15.514 5.514 -8.574
135 HA ALA 2 HA ALA 2 13.670 3.536 -8.852
136 HB1 ALA 2 HB1 ALA 2 14.960 2.969 -10.897
137 HB2 ALA 2 HB2 ALA 2 14.853 4.727 -10.663
138 HB3 ALA 2 HB3 ALA 2 16.354 3.869 -10.257
139 H GLU 3 H GLU 3 17.032 3.046 -7.710
140 HA GLU 3 HA GLU 3 17.236 0.336 -8.342
141 HB2 GLU 3 HB2 GLU 3 19.175 0.327 -6.902
142 HB3 GLU 3 HB1 GLU 3 19.115 1.834 -7.829
143 HG2 GLU 3 HG2 GLU 3 18.191 3.010 -5.852
144 HG3 GLU 3 HG1 GLU 3 18.185 1.510 -4.936
145 H PHE 4 H PHE 4 15.500 1.709 -5.607
146 HA PHE 4 HA PHE 4 15.082 -1.061 -4.586
147 HB2 PHE 4 HB2 PHE 4 14.637 -0.177 -2.454
148 HB3 PHE 4 HB1 PHE 4 16.193 0.406 -3.001
149 HD1 PHE 4 HD2 PHE 4 12.679 1.360 -2.334
150 HD2 PHE 4 HD1 PHE 4 16.605 2.746 -3.412
151 HE1 PHE 4 HE2 PHE 4 12.016 3.677 -1.734
152 HE2 PHE 4 HE1 PHE 4 15.973 5.052 -2.755
153 HZ PHE 4 HZ PHE 4 13.661 5.517 -1.915
154 H ARG 5 H ARG 5 13.670 1.061 -6.642
155 HA ARG 5 HA ARG 5 10.919 0.679 -5.838
156 HB2 ARG 5 HB2 ARG 5 11.906 2.675 -7.105
157 HB3 ARG 5 HB1 ARG 5 12.042 1.625 -8.505
158 HG2 ARG 5 HG2 ARG 5 10.020 2.972 -8.614
159 HG3 ARG 5 HG1 ARG 5 9.631 1.255 -8.516
160 HD2 ARG 5 HD2 ARG 5 8.118 2.615 -7.140
161 HD3 ARG 5 HD1 ARG 5 9.037 1.497 -6.132
162 HE ARG 5 HE ARG 5 10.609 3.495 -5.797
163 HH11 ARG 5 2HH1 ARG 5 7.047 3.726 -5.933
164 HH12 ARG 5 2HH2 ARG 5 7.011 5.096 -4.848
165 HH21 ARG 5 1HH1 ARG 5 10.482 5.256 -4.428
166 HH22 ARG 5 1HH2 ARG 5 8.933 5.952 -4.010
167 H ARG 6 H ARG 6 12.015 -1.757 -5.679
168 HA ARG 6 HA ARG 6 12.210 -3.096 -8.280
169 HB2 ARG 6 HB2 ARG 6 13.296 -3.673 -5.498
170 HB3 ARG 6 HB1 ARG 6 13.591 -4.712 -6.900
171 HG2 ARG 6 HG2 ARG 6 14.446 -1.836 -6.605
172 HG3 ARG 6 HG1 ARG 6 15.465 -3.266 -6.426
173 HD2 ARG 6 HD2 ARG 6 16.032 -2.882 -8.559
174 HD3 ARG 6 HD1 ARG 6 14.508 -3.690 -8.934
175 HE ARG 6 HE ARG 6 14.793 -0.723 -8.611
176 HH11 ARG 6 2HH1 ARG 6 13.617 -3.423 -10.619
177 HH12 ARG 6 2HH2 ARG 6 12.822 -2.347 -11.746
178 HH21 ARG 6 1HH1 ARG 6 13.743 0.585 -10.112
179 HH22 ARG 6 1HH2 ARG 6 12.903 -0.117 -11.471
180 H ASP 7 H ASP 7 11.870 -5.434 -8.291
181 HA ASP 7 HA ASP 7 9.350 -6.420 -7.369
182 HB2 ASP 7 HB2 ASP 7 10.195 -8.508 -8.253
183 HB3 ASP 7 HB1 ASP 7 10.707 -7.221 -9.353
184 H SER 8 H SER 8 12.457 -6.117 -5.924
185 HA SER 8 HA SER 8 12.715 -8.390 -4.441
186 HB2 SER 8 HB2 SER 8 13.930 -5.656 -3.935
187 HB3 SER 8 HB1 SER 8 14.590 -7.217 -3.393
188 HG SER 8 HG SER 8 15.528 -6.494 -5.354
189 H GLY 9 H GLY 9 10.181 -6.500 -3.706
190 HA2 GLY 9 HA2 GLY 9 10.131 -7.377 -0.890
191 HA3 GLY 9 HA1 GLY 9 9.782 -5.700 -1.273
192 H TYR 10 H TYR 10 6.536 -6.493 -2.680
193 HA TYR 10 HA TYR 10 7.876 -4.814 -0.804
194 HB2 TYR 10 HB2 TYR 10 8.583 -4.636 -3.623
195 HB3 TYR 10 HB1 TYR 10 7.616 -3.253 -3.223
196 HD1 TYR 10 HD2 TYR 10 8.402 -2.602 -0.451
197 HD2 TYR 10 HD1 TYR 10 10.807 -3.999 -3.726
198 HE1 TYR 10 HE2 TYR 10 10.325 -1.384 0.474
199 HE2 TYR 10 HE1 TYR 10 12.757 -2.795 -2.811
200 HH TYR 10 HH TYR 10 12.533 -0.834 0.180
201 H GLU 11 H GLU 11 6.621 -3.253 -0.072
202 HA GLU 11 HA GLU 11 5.030 -1.988 -2.136
203 HB2 GLU 11 HB2 GLU 11 3.395 -2.782 -0.400
204 HB3 GLU 11 HB1 GLU 11 4.303 -1.871 0.806
205 HG2 GLU 11 HG2 GLU 11 3.899 0.183 -0.774
206 HG3 GLU 11 HG1 GLU 11 2.700 -0.841 -1.568
207 H VAL 12 H VAL 12 6.231 -0.209 -2.589
208 HA VAL 12 HA VAL 12 8.448 0.540 -0.894
209 HB VAL 12 HB VAL 12 7.677 1.562 -3.638
210 HG11 VAL 12 HG11 VAL 12 10.190 2.094 -3.694
211 HG12 VAL 12 HG12 VAL 12 9.231 3.110 -2.619
212 HG13 VAL 12 HG13 VAL 12 10.217 1.791 -1.952
213 HG21 VAL 12 HG21 VAL 12 9.378 0.012 -4.484
214 HG22 VAL 12 HG22 VAL 12 9.729 -0.551 -2.845
215 HG23 VAL 12 HG23 VAL 12 8.160 -0.900 -3.605
216 H HIS 13 H HIS 13 5.212 1.640 -1.546
217 HA HIS 13 HA HIS 13 5.607 4.282 -1.917
218 HB2 HIS 13 HB2 HIS 13 3.144 3.035 -0.634
219 HB3 HIS 13 HB1 HIS 13 3.185 4.558 -1.516
220 HD1 HIS 13 HD1 HIS 13 1.347 2.055 -2.368
221 HD2 HIS 13 HD2 HIS 13 5.050 3.178 -3.991
222 HE1 HIS 13 HE1 HIS 13 1.427 1.102 -4.729
223 H HIS 14 H HIS 14 5.351 2.758 1.219
224 HA HIS 14 HA HIS 14 6.041 5.307 2.518
225 HB2 HIS 14 HB2 HIS 14 4.419 5.013 4.286
226 HB3 HIS 14 HB1 HIS 14 3.609 5.174 2.739
227 HD1 HIS 14 HD1 HIS 14 3.834 2.849 5.688
228 HD2 HIS 14 HD2 HIS 14 2.454 2.894 1.737
229 HE1 HIS 14 HE1 HIS 14 2.227 0.878 5.459
230 H GLN 15 H GLN 15 7.570 2.957 1.727
231 HA GLN 15 HA GLN 15 7.756 1.075 3.763
232 HB2 GLN 15 HB2 GLN 15 9.579 0.173 2.557
233 HB3 GLN 15 HB1 GLN 15 8.410 0.791 1.421
234 HG2 GLN 15 HG2 GLN 15 10.197 1.726 0.398
235 HG3 GLN 15 HG1 GLN 15 10.066 2.985 1.618
236 HE21 GLN 15 HE22 GLN 15 11.904 3.275 2.951
237 HE22 GLN 15 HE21 GLN 15 13.229 2.138 3.040
238 H LYS 16 H LYS 16 9.658 0.492 5.058
239 HA LYS 16 HA LYS 16 11.205 2.814 6.089
240 HB2 LYS 16 HB2 LYS 16 9.452 0.982 7.776
241 HB3 LYS 16 HB1 LYS 16 10.677 2.082 8.421
242 HG2 LYS 16 HG2 LYS 16 9.471 4.000 7.262
243 HG3 LYS 16 HG1 LYS 16 8.190 2.859 6.834
244 HD2 LYS 16 HD2 LYS 16 7.482 4.067 8.758
245 HD3 LYS 16 HD1 LYS 16 7.827 2.404 9.262
246 HE2 LYS 16 HE2 LYS 16 10.008 3.099 10.155
247 HE3 LYS 16 HE1 LYS 16 9.758 4.742 9.535
248 HZ1 LYS 16 HZ1 LYS 16 8.143 3.405 11.591
249 HZ2 LYS 16 HZ2 LYS 16 9.228 4.618 11.835
250 HZ3 LYS 16 HZ3 LYS 16 7.854 4.907 10.983
251 HN1 NH2 17 H2 NH2 17 12.926 1.934 7.759
252 HN2 NH2 17 H1 NH2 17 13.729 0.471 7.232
Start of MODEL 14
1 H1 ACE 0 H1 ACE 0 -16.401 -5.508 -6.287
2 H2 ACE 0 H2 ACE 0 -15.086 -4.630 -5.469
3 H3 ACE 0 H3 ACE 0 -15.803 -6.065 -4.713
4 H ASP 1 H ASP 1 -15.964 -4.410 -2.910
5 HA ASP 1 HA ASP 1 -18.678 -3.487 -2.628
6 HB2 ASP 1 HB2 ASP 1 -16.285 -3.910 -0.898
7 HB3 ASP 1 HB1 ASP 1 -17.394 -2.656 -0.369
8 H ALA 2 H ALA 2 -18.984 -1.369 -1.382
9 HA ALA 2 HA ALA 2 -17.847 0.860 -2.990
10 HB1 ALA 2 HB1 ALA 2 -20.150 0.215 -3.625
11 HB2 ALA 2 HB2 ALA 2 -20.679 0.427 -1.949
12 HB3 ALA 2 HB3 ALA 2 -20.106 1.825 -2.891
13 H GLU 3 H GLU 3 -19.844 0.619 -0.010
14 HA GLU 3 HA GLU 3 -19.381 3.179 0.679
15 HB2 GLU 3 HB2 GLU 3 -20.391 2.724 2.788
16 HB3 GLU 3 HB1 GLU 3 -21.146 1.713 1.551
17 HG2 GLU 3 HG2 GLU 3 -19.632 -0.176 2.303
18 HG3 GLU 3 HG1 GLU 3 -19.138 0.842 3.664
19 H PHE 4 H PHE 4 -17.286 0.515 1.789
20 HA PHE 4 HA PHE 4 -15.594 2.473 3.264
21 HB2 PHE 4 HB2 PHE 4 -14.826 0.644 4.531
22 HB3 PHE 4 HB1 PHE 4 -16.578 0.491 4.461
23 HD1 PHE 4 HD1 PHE 4 -17.602 -1.197 2.896
24 HD2 PHE 4 HD2 PHE 4 -13.374 -0.974 3.525
25 HE1 PHE 4 HE1 PHE 4 -17.365 -3.542 2.085
26 HE2 PHE 4 HE2 PHE 4 -13.109 -3.306 2.668
27 HZ PHE 4 HZ PHE 4 -15.124 -4.594 1.980
28 H ARG 5 H ARG 5 -15.757 0.675 0.361
29 HA ARG 5 HA ARG 5 -12.903 0.488 -0.187
30 HB2 ARG 5 HB2 ARG 5 -15.416 0.182 -1.850
31 HB3 ARG 5 HB1 ARG 5 -13.806 0.067 -2.539
32 HG2 ARG 5 HG2 ARG 5 -14.997 -1.769 -0.424
33 HG3 ARG 5 HG1 ARG 5 -14.684 -2.154 -2.117
34 HD2 ARG 5 HD2 ARG 5 -12.663 -1.711 0.081
35 HD3 ARG 5 HD1 ARG 5 -12.953 -3.182 -0.826
36 HE ARG 5 HE ARG 5 -11.351 -0.867 -1.602
37 HH11 ARG 5 1HH1 ARG 5 -13.071 -3.686 -2.904
38 HH12 ARG 5 1HH2 ARG 5 -12.130 -3.704 -4.378
39 HH21 ARG 5 2HH2 ARG 5 -10.171 -0.919 -3.527
40 HH22 ARG 5 2HH1 ARG 5 -10.509 -2.143 -4.733
41 H ARG 6 H ARG 6 -12.875 2.801 0.749
42 HA ARG 6 HA ARG 6 -13.779 4.882 -1.103
43 HB2 ARG 6 HB2 ARG 6 -12.973 4.835 1.812
44 HB3 ARG 6 HB1 ARG 6 -13.373 6.329 0.950
45 HG2 ARG 6 HG2 ARG 6 -15.207 3.931 1.333
46 HG3 ARG 6 HG1 ARG 6 -15.234 5.389 2.308
47 HD2 ARG 6 HD2 ARG 6 -16.887 5.970 0.874
48 HD3 ARG 6 HD1 ARG 6 -15.532 6.577 -0.072
49 HE ARG 6 HE ARG 6 -16.903 3.939 -0.456
50 HH11 ARG 6 1HH2 ARG 6 -15.214 6.699 -1.987
51 HH12 ARG 6 1HH1 ARG 6 -15.451 6.043 -3.592
52 HH21 ARG 6 2HH1 ARG 6 -17.179 3.204 -2.545
53 HH22 ARG 6 2HH2 ARG 6 -16.575 4.118 -3.908
54 H ASP 7 H ASP 7 -12.524 6.574 -1.712
55 HA ASP 7 HA ASP 7 -9.696 5.901 -2.057
56 HB2 ASP 7 HB2 ASP 7 -11.366 6.566 -3.881
57 HB3 ASP 7 HB1 ASP 7 -11.240 8.225 -3.260
58 H SER 8 H SER 8 -11.667 8.191 -0.221
59 HA SER 8 HA SER 8 -9.682 10.185 0.058
60 HB2 SER 8 HB2 SER 8 -12.112 9.594 1.776
61 HB3 SER 8 HB1 SER 8 -11.147 11.082 1.794
62 HG SER 8 HG SER 8 -12.905 11.365 0.452
63 H GLY 9 H GLY 9 -9.279 7.131 1.177
64 HA2 GLY 9 HA2 GLY 9 -7.589 8.009 3.472
65 HA3 GLY 9 HA1 GLY 9 -8.062 6.341 3.116
66 H TYR 10 H TYR 10 -5.621 6.018 0.472
67 HA TYR 10 HA TYR 10 -6.485 4.718 2.811
68 HB2 TYR 10 HB2 TYR 10 -8.547 5.266 0.909
69 HB3 TYR 10 HB1 TYR 10 -8.064 3.640 0.586
70 HD1 TYR 10 HD1 TYR 10 -7.451 2.516 3.271
71 HD2 TYR 10 HD2 TYR 10 -10.560 5.211 2.054
72 HE1 TYR 10 HE1 TYR 10 -8.897 1.613 5.019
73 HE2 TYR 10 HE2 TYR 10 -12.065 4.203 3.739
74 HH TYR 10 HH TYR 10 -12.286 2.712 5.465
75 H GLU 11 H GLU 11 -5.626 2.749 2.837
76 HA GLU 11 HA GLU 11 -5.454 1.294 0.301
77 HB2 GLU 11 HB2 GLU 11 -3.437 1.278 2.569
78 HB3 GLU 11 HB1 GLU 11 -3.764 -0.151 1.592
79 HG2 GLU 11 HG2 GLU 11 -3.167 1.101 -0.475
80 HG3 GLU 11 HG1 GLU 11 -2.802 2.534 0.509
81 H VAL 12 H VAL 12 -7.569 0.682 0.670
82 HA VAL 12 HA VAL 12 -8.653 0.021 3.171
83 HB VAL 12 HB VAL 12 -9.672 -0.889 0.459
84 HG11 VAL 12 HG11 VAL 12 -11.901 -0.678 1.720
85 HG12 VAL 12 HG12 VAL 12 -10.881 -2.038 2.189
86 HG13 VAL 12 HG13 VAL 12 -10.953 -0.580 3.205
87 HG21 VAL 12 HG21 VAL 12 -10.981 1.084 0.304
88 HG22 VAL 12 HG22 VAL 12 -10.519 1.618 1.924
89 HG23 VAL 12 HG23 VAL 12 -9.344 1.632 0.592
90 H HIS 13 H HIS 13 -6.902 -1.959 0.804
91 HA HIS 13 HA HIS 13 -7.758 -4.461 1.799
92 HB2 HIS 13 HB2 HIS 13 -6.774 -4.136 -0.412
93 HB3 HIS 13 HB1 HIS 13 -5.228 -3.681 0.315
94 HD1 HIS 13 HD1 HIS 13 -7.469 -6.829 0.039
95 HD2 HIS 13 HD2 HIS 13 -3.542 -5.591 0.860
96 HE1 HIS 13 HE1 HIS 13 -6.054 -8.946 0.197
97 H HIS 14 H HIS 14 -5.134 -2.254 2.889
98 HA HIS 14 HA HIS 14 -4.061 -4.187 4.788
99 HB2 HIS 14 HB2 HIS 14 -3.828 -1.163 4.688
100 HB3 HIS 14 HB1 HIS 14 -2.969 -2.219 5.804
101 HD1 HIS 14 HD1 HIS 14 -1.977 -4.429 3.635
102 HD2 HIS 14 HD2 HIS 14 -1.724 -0.250 3.490
103 HE1 HIS 14 HE1 HIS 14 0.031 -3.869 2.150
104 H GLN 15 H GLN 15 -6.661 -1.745 4.837
105 HA GLN 15 HA GLN 15 -6.781 -1.813 7.724
106 HB2 GLN 15 HB2 GLN 15 -8.357 -0.462 5.513
107 HB3 GLN 15 HB1 GLN 15 -8.849 -0.351 7.204
108 HG2 GLN 15 HG2 GLN 15 -6.144 0.506 6.095
109 HG3 GLN 15 HG1 GLN 15 -7.442 1.592 6.598
110 HE21 GLN 15 HE21 GLN 15 -8.260 1.269 8.927
111 HE22 GLN 15 HE22 GLN 15 -7.035 0.949 10.136
112 H LYS 16 H LYS 16 -8.692 -3.238 5.118
113 HA LYS 16 HA LYS 16 -10.476 -4.556 7.100
114 HB2 LYS 16 HB2 LYS 16 -11.169 -3.447 4.354
115 HB3 LYS 16 HB1 LYS 16 -12.277 -4.252 5.454
116 HG2 LYS 16 HG2 LYS 16 -10.933 -1.552 5.851
117 HG3 LYS 16 HG1 LYS 16 -12.623 -1.860 5.465
118 HD2 LYS 16 HD2 LYS 16 -12.930 -2.984 7.672
119 HD3 LYS 16 HD1 LYS 16 -11.243 -2.614 8.061
120 HE2 LYS 16 HE2 LYS 16 -11.729 -0.203 7.628
121 HE3 LYS 16 HE1 LYS 16 -13.433 -0.618 7.428
122 HZ1 LYS 16 HZ1 LYS 16 -11.838 -1.091 9.850
123 HZ2 LYS 16 HZ2 LYS 16 -12.936 0.118 9.654
124 HZ3 LYS 16 HZ3 LYS 16 -13.432 -1.453 9.667
125 HN1 NH2 17 H2 NH2 17 -8.529 -6.850 4.479
126 HN2 NH2 17 H1 NH2 17 -7.962 -5.306 5.076
127 H1 ACE 0 H1 ACE 0 22.667 7.173 1.422
128 H2 ACE 0 H2 ACE 0 22.594 6.104 -0.002
129 H3 ACE 0 H3 ACE 0 22.196 7.825 -0.153
130 H ASP 1 H ASP 1 20.161 6.968 -1.120
131 HA ASP 1 HA ASP 1 18.091 6.283 0.910
132 HB2 ASP 1 HB2 ASP 1 17.938 7.436 -1.916
133 HB3 ASP 1 HB1 ASP 1 16.543 7.008 -0.922
134 H ALA 2 H ALA 2 19.663 5.149 -2.037
135 HA ALA 2 HA ALA 2 17.657 3.609 -3.148
136 HB1 ALA 2 HB1 ALA 2 19.852 4.176 -4.180
137 HB2 ALA 2 HB2 ALA 2 20.611 2.945 -3.138
138 HB3 ALA 2 HB3 ALA 2 19.395 2.469 -4.338
139 H GLU 3 H GLU 3 19.571 2.834 -0.330
140 HA GLU 3 HA GLU 3 19.278 0.052 -0.131
141 HB2 GLU 3 HB2 GLU 3 19.629 0.529 2.324
142 HB3 GLU 3 HB1 GLU 3 20.851 1.160 1.225
143 HG2 GLU 3 HG2 GLU 3 19.908 3.418 1.370
144 HG3 GLU 3 HG1 GLU 3 18.563 2.827 2.353
145 H PHE 4 H PHE 4 16.850 2.573 0.471
146 HA PHE 4 HA PHE 4 14.917 0.403 1.123
147 HB2 PHE 4 HB2 PHE 4 13.749 1.829 2.524
148 HB3 PHE 4 HB1 PHE 4 15.427 1.981 3.014
149 HD1 PHE 4 HD1 PHE 4 12.544 3.625 1.435
150 HD2 PHE 4 HD2 PHE 4 16.652 4.066 2.550
151 HE1 PHE 4 HE1 PHE 4 12.288 6.103 1.345
152 HE2 PHE 4 HE2 PHE 4 16.427 6.555 2.410
153 HZ PHE 4 HZ PHE 4 14.249 7.569 1.821
154 H ARG 5 H ARG 5 15.706 3.169 -0.848
155 HA ARG 5 HA ARG 5 13.295 2.892 -2.521
156 HB2 ARG 5 HB2 ARG 5 15.761 4.617 -2.846
157 HB3 ARG 5 HB1 ARG 5 14.323 4.641 -3.872
158 HG2 ARG 5 HG2 ARG 5 14.565 5.481 -0.963
159 HG3 ARG 5 HG1 ARG 5 14.223 6.508 -2.343
160 HD2 ARG 5 HD2 ARG 5 12.356 4.358 -1.237
161 HD3 ARG 5 HD1 ARG 5 12.247 6.091 -0.942
162 HE ARG 5 HE ARG 5 12.136 5.080 -3.728
163 HH11 ARG 5 2HH1 ARG 5 10.365 6.463 -0.974
164 HH12 ARG 5 2HH2 ARG 5 9.024 6.991 -1.962
165 HH21 ARG 5 1HH1 ARG 5 10.362 5.812 -4.977
166 HH22 ARG 5 1HH2 ARG 5 9.016 6.606 -4.192
167 H ARG 6 H ARG 6 14.400 0.605 -2.048
168 HA ARG 6 HA ARG 6 16.313 -0.653 -3.618
169 HB2 ARG 6 HB2 ARG 6 13.644 -1.352 -2.388
170 HB3 ARG 6 HB1 ARG 6 14.658 -2.602 -3.102
171 HG2 ARG 6 HG2 ARG 6 15.439 -0.819 -0.764
172 HG3 ARG 6 HG1 ARG 6 14.742 -2.415 -0.607
173 HD2 ARG 6 HD2 ARG 6 17.039 -2.772 -0.295
174 HD3 ARG 6 HD1 ARG 6 16.692 -3.351 -1.929
175 HE ARG 6 HE ARG 6 17.511 -0.593 -1.889
176 HH11 ARG 6 2HH1 ARG 6 18.859 -3.875 -1.755
177 HH12 ARG 6 2HH2 ARG 6 20.341 -3.396 -2.553
178 HH21 ARG 6 1HH2 ARG 6 19.371 -0.038 -2.979
179 HH22 ARG 6 1HH1 ARG 6 20.631 -1.219 -3.249
180 H ASP 7 H ASP 7 15.653 -2.401 -5.335
181 HA ASP 7 HA ASP 7 13.823 -1.175 -7.350
182 HB2 ASP 7 HB2 ASP 7 14.877 -2.471 -8.989
183 HB3 ASP 7 HB1 ASP 7 16.158 -1.743 -8.026
184 H SER 8 H SER 8 14.424 -4.097 -5.445
185 HA SER 8 HA SER 8 11.726 -5.142 -6.082
186 HB2 SER 8 HB2 SER 8 14.259 -6.583 -5.227
187 HB3 SER 8 HB1 SER 8 12.680 -7.346 -5.499
188 HG SER 8 HG SER 8 14.201 -5.918 -7.424
189 H GLY 9 H GLY 9 10.424 -5.836 -4.307
190 HA2 GLY 9 HA2 GLY 9 11.323 -5.994 -1.593
191 HA3 GLY 9 HA1 GLY 9 10.528 -4.470 -1.934
192 H TYR 10 H TYR 10 7.296 -6.054 -1.967
193 HA TYR 10 HA TYR 10 8.780 -3.886 -0.772
194 HB2 TYR 10 HB2 TYR 10 8.352 -4.012 -3.651
195 HB3 TYR 10 HB1 TYR 10 7.277 -2.820 -3.001
196 HD1 TYR 10 HD1 TYR 10 8.874 -1.554 -0.822
197 HD2 TYR 10 HD2 TYR 10 9.930 -2.847 -4.791
198 HE1 TYR 10 HE1 TYR 10 10.508 0.275 -0.967
199 HE2 TYR 10 HE2 TYR 10 11.593 -1.043 -4.937
200 HH TYR 10 HH TYR 10 12.364 0.905 -3.982
201 H GLU 11 H GLU 11 7.389 -2.404 0.163
202 HA GLU 11 HA GLU 11 5.531 -1.860 -1.835
203 HB2 GLU 11 HB2 GLU 11 4.017 -2.749 0.034
204 HB3 GLU 11 HB1 GLU 11 4.526 -1.306 0.930
205 HG2 GLU 11 HG2 GLU 11 3.768 0.070 -1.089
206 HG3 GLU 11 HG1 GLU 11 3.073 -1.413 -1.750
207 H VAL 12 H VAL 12 6.323 0.006 -2.538
208 HA VAL 12 HA VAL 12 8.470 1.326 -1.409
209 HB VAL 12 HB VAL 12 6.437 2.327 -3.446
210 HG11 VAL 12 HG11 VAL 12 7.695 4.250 -2.669
211 HG12 VAL 12 HG12 VAL 12 9.224 3.339 -2.714
212 HG13 VAL 12 HG13 VAL 12 8.397 3.774 -4.215
213 HG21 VAL 12 HG21 VAL 12 9.181 1.155 -3.998
214 HG22 VAL 12 HG22 VAL 12 7.713 0.158 -4.019
215 HG23 VAL 12 HG23 VAL 12 7.896 1.491 -5.153
216 H HIS 13 H HIS 13 5.004 2.029 -1.097
217 HA HIS 13 HA HIS 13 5.296 4.669 -0.229
218 HB2 HIS 13 HB2 HIS 13 2.971 2.876 0.522
219 HB3 HIS 13 HB1 HIS 13 2.934 4.599 0.180
220 HD1 HIS 13 HD1 HIS 13 1.771 1.656 -1.351
221 HD2 HIS 13 HD2 HIS 13 4.167 4.841 -2.671
222 HE1 HIS 13 HE1 HIS 13 1.748 1.565 -3.890
223 H HIS 14 H HIS 14 5.733 1.721 1.606
224 HA HIS 14 HA HIS 14 5.250 3.116 4.188
225 HB2 HIS 14 HB2 HIS 14 5.516 0.193 3.444
226 HB3 HIS 14 HB1 HIS 14 5.309 0.782 5.103
227 HD1 HIS 14 HD1 HIS 14 3.013 2.715 5.036
228 HD2 HIS 14 HD2 HIS 14 3.273 -0.579 2.471
229 HE1 HIS 14 HE1 HIS 14 0.679 2.319 4.118
230 H GLN 15 H GLN 15 7.943 2.578 2.189
231 HA GLN 15 HA GLN 15 9.748 2.070 4.452
232 HB2 GLN 15 HB2 GLN 15 10.251 2.199 1.461
233 HB3 GLN 15 HB1 GLN 15 11.474 1.949 2.700
234 HG2 GLN 15 HG2 GLN 15 9.843 0.008 3.502
235 HG3 GLN 15 HG1 GLN 15 9.241 0.117 1.845
236 HE21 GLN 15 HE22 GLN 15 12.408 0.093 3.612
237 HE22 GLN 15 HE21 GLN 15 13.171 -1.077 2.554
238 H LYS 16 H LYS 16 11.618 3.347 4.786
239 HA LYS 16 HA LYS 16 11.559 6.183 3.982
240 HB2 LYS 16 HB2 LYS 16 11.108 5.185 6.826
241 HB3 LYS 16 HB1 LYS 16 11.643 6.824 6.443
242 HG2 LYS 16 HG2 LYS 16 9.592 7.102 4.998
243 HG3 LYS 16 HG1 LYS 16 9.005 5.558 5.647
244 HD2 LYS 16 HD2 LYS 16 9.131 6.453 7.937
245 HD3 LYS 16 HD1 LYS 16 9.738 8.008 7.307
246 HE2 LYS 16 HE2 LYS 16 7.693 8.267 5.960
247 HE3 LYS 16 HE1 LYS 16 7.100 6.711 6.532
248 HZ1 LYS 16 HZ1 LYS 16 6.151 8.505 7.784
249 HZ2 LYS 16 HZ2 LYS 16 7.119 7.597 8.758
250 HZ3 LYS 16 HZ3 LYS 16 7.642 9.054 8.212
251 HN1 NH2 17 H2 NH2 17 14.913 6.501 5.282
252 HN2 NH2 17 H1 NH2 17 13.409 7.390 5.177
Start of MODEL 15
1 H1 ACE 0 H1 ACE 0 -9.565 -3.159 -2.637
2 H2 ACE 0 H2 ACE 0 -9.497 -4.456 -1.422
3 H3 ACE 0 H3 ACE 0 -9.038 -4.790 -3.106
4 H ASP 1 H ASP 1 -11.805 -2.878 -1.935
5 HA ASP 1 HA ASP 1 -13.714 -4.292 -3.592
6 HB2 ASP 1 HB2 ASP 1 -13.494 -5.800 -1.557
7 HB3 ASP 1 HB1 ASP 1 -14.033 -4.428 -0.577
8 H ALA 2 H ALA 2 -15.667 -3.106 -3.750
9 HA ALA 2 HA ALA 2 -15.452 -0.365 -3.775
10 HB1 ALA 2 HB1 ALA 2 -17.929 -0.363 -4.056
11 HB2 ALA 2 HB2 ALA 2 -17.103 -1.525 -5.107
12 HB3 ALA 2 HB3 ALA 2 -17.953 -2.081 -3.639
13 H GLU 3 H GLU 3 -16.952 -2.323 -1.140
14 HA GLU 3 HA GLU 3 -18.131 -0.136 0.224
15 HB2 GLU 3 HB2 GLU 3 -17.026 -2.643 1.543
16 HB3 GLU 3 HB1 GLU 3 -18.318 -1.578 2.118
17 HG2 GLU 3 HG2 GLU 3 -19.650 -2.208 0.074
18 HG3 GLU 3 HG1 GLU 3 -18.381 -3.396 -0.301
19 H PHE 4 H PHE 4 -14.866 -1.498 0.320
20 HA PHE 4 HA PHE 4 -14.013 0.403 2.420
21 HB2 PHE 4 HB2 PHE 4 -12.730 -2.035 1.164
22 HB3 PHE 4 HB1 PHE 4 -11.867 -0.944 2.249
23 HD1 PHE 4 HD1 PHE 4 -14.700 -3.297 2.019
24 HD2 PHE 4 HD2 PHE 4 -12.382 -0.795 4.622
25 HE1 PHE 4 HE1 PHE 4 -15.663 -4.475 3.984
26 HE2 PHE 4 HE2 PHE 4 -13.365 -1.952 6.597
27 HZ PHE 4 HZ PHE 4 -14.981 -3.807 6.287
28 H ARG 5 H ARG 5 -13.854 0.157 -1.056
29 HA ARG 5 HA ARG 5 -11.575 1.928 -1.372
30 HB2 ARG 5 HB2 ARG 5 -13.675 0.787 -3.222
31 HB3 ARG 5 HB1 ARG 5 -12.566 2.023 -3.780
32 HG2 ARG 5 HG2 ARG 5 -11.804 -0.761 -2.871
33 HG3 ARG 5 HG1 ARG 5 -11.755 -0.090 -4.493
34 HD2 ARG 5 HD2 ARG 5 -9.946 0.486 -2.155
35 HD3 ARG 5 HD1 ARG 5 -9.504 -0.136 -3.735
36 HE ARG 5 HE ARG 5 -9.958 2.636 -2.909
37 HH11 ARG 5 1HH1 ARG 5 -9.565 0.560 -5.778
38 HH12 ARG 5 1HH2 ARG 5 -9.088 1.905 -6.787
39 HH21 ARG 5 2HH2 ARG 5 -9.339 4.301 -4.238
40 HH22 ARG 5 2HH1 ARG 5 -8.976 4.013 -5.924
41 H ARG 6 H ARG 6 -13.121 3.015 0.504
42 HA ARG 6 HA ARG 6 -14.909 5.040 -0.471
43 HB2 ARG 6 HB2 ARG 6 -13.590 4.579 2.228
44 HB3 ARG 6 HB1 ARG 6 -14.898 5.726 1.927
45 HG2 ARG 6 HG2 ARG 6 -15.019 2.707 1.661
46 HG3 ARG 6 HG1 ARG 6 -15.680 3.657 2.980
47 HD2 ARG 6 HD2 ARG 6 -17.568 3.187 1.740
48 HD3 ARG 6 HD1 ARG 6 -17.158 4.815 1.215
49 HE ARG 6 HE ARG 6 -16.426 2.345 -0.326
50 HH11 ARG 6 2HH1 ARG 6 -18.012 5.541 -0.317
51 HH12 ARG 6 2HH2 ARG 6 -18.311 5.490 -2.040
52 HH21 ARG 6 1HH2 ARG 6 -16.822 2.400 -2.567
53 HH22 ARG 6 1HH1 ARG 6 -17.648 3.766 -3.276
54 H ASP 7 H ASP 7 -14.567 7.252 -0.363
55 HA ASP 7 HA ASP 7 -12.114 8.243 -1.364
56 HB2 ASP 7 HB2 ASP 7 -14.382 9.183 -1.748
57 HB3 ASP 7 HB1 ASP 7 -14.502 9.603 -0.031
58 H SER 8 H SER 8 -13.299 7.850 1.931
59 HA SER 8 HA SER 8 -11.948 10.000 3.089
60 HB2 SER 8 HB2 SER 8 -13.069 7.487 4.367
61 HB3 SER 8 HB1 SER 8 -12.797 9.050 5.173
62 HG SER 8 HG SER 8 -14.987 8.504 4.309
63 H GLY 9 H GLY 9 -10.304 7.276 1.966
64 HA2 GLY 9 HA2 GLY 9 -8.188 7.502 4.048
65 HA3 GLY 9 HA1 GLY 9 -8.662 5.973 3.318
66 H TYR 10 H TYR 10 -6.660 6.652 0.412
67 HA TYR 10 HA TYR 10 -6.832 4.901 2.684
68 HB2 TYR 10 HB2 TYR 10 -9.009 5.082 0.806
69 HB3 TYR 10 HB1 TYR 10 -8.131 3.654 0.380
70 HD1 TYR 10 HD1 TYR 10 -7.236 2.596 3.040
71 HD2 TYR 10 HD2 TYR 10 -10.964 4.366 1.833
72 HE1 TYR 10 HE1 TYR 10 -8.331 1.532 4.935
73 HE2 TYR 10 HE2 TYR 10 -12.111 3.220 3.687
74 HH TYR 10 HH TYR 10 -10.318 1.204 6.064
75 H GLU 11 H GLU 11 -5.600 3.089 2.420
76 HA GLU 11 HA GLU 11 -4.709 2.309 -0.259
77 HB2 GLU 11 HB2 GLU 11 -2.785 3.384 1.039
78 HB3 GLU 11 HB1 GLU 11 -2.962 2.111 2.240
79 HG2 GLU 11 HG2 GLU 11 -2.861 0.674 -0.139
80 HG3 GLU 11 HG1 GLU 11 -1.806 2.038 -0.503
81 H VAL 12 H VAL 12 -6.658 1.086 -0.107
82 HA VAL 12 HA VAL 12 -7.552 -0.377 2.085
83 HB VAL 12 HB VAL 12 -8.247 -0.372 -0.854
84 HG11 VAL 12 HG11 VAL 12 -8.987 -2.595 -0.184
85 HG12 VAL 12 HG12 VAL 12 -9.742 -1.941 1.288
86 HG13 VAL 12 HG13 VAL 12 -10.383 -1.534 -0.318
87 HG21 VAL 12 HG21 VAL 12 -9.690 0.536 1.671
88 HG22 VAL 12 HG22 VAL 12 -8.770 1.579 0.561
89 HG23 VAL 12 HG23 VAL 12 -10.213 0.773 -0.022
90 H HIS 13 H HIS 13 -4.916 -1.274 0.106
91 HA HIS 13 HA HIS 13 -5.185 -4.094 0.287
92 HB2 HIS 13 HB2 HIS 13 -3.505 -3.134 -1.128
93 HB3 HIS 13 HB1 HIS 13 -2.852 -2.167 0.194
94 HD1 HIS 13 HD1 HIS 13 -3.228 -6.033 -0.258
95 HD2 HIS 13 HD2 HIS 13 -0.589 -3.007 0.963
96 HE1 HIS 13 HE1 HIS 13 -1.077 -7.186 0.491
97 H HIS 14 H HIS 14 -4.676 -1.664 2.748
98 HA HIS 14 HA HIS 14 -3.737 -3.586 4.745
99 HB2 HIS 14 HB2 HIS 14 -4.407 -0.634 4.763
100 HB3 HIS 14 HB1 HIS 14 -4.036 -1.513 6.241
101 HD1 HIS 14 HD1 HIS 14 -1.537 -2.800 6.241
102 HD2 HIS 14 HD2 HIS 14 -2.383 0.008 3.254
103 HE1 HIS 14 HE1 HIS 14 0.667 -2.333 5.045
104 H GLN 15 H GLN 15 -6.713 -3.222 3.350
105 HA GLN 15 HA GLN 15 -8.212 -3.772 5.852
106 HB2 GLN 15 HB2 GLN 15 -8.756 -1.968 3.469
107 HB3 GLN 15 HB1 GLN 15 -10.094 -2.636 4.387
108 HG2 GLN 15 HG2 GLN 15 -7.832 -1.012 5.632
109 HG3 GLN 15 HG1 GLN 15 -9.418 -0.398 5.144
110 HE21 GLN 15 HE21 GLN 15 -7.718 -1.843 7.755
111 HE22 GLN 15 HE22 GLN 15 -9.113 -2.280 8.715
112 H LYS 16 H LYS 16 -8.076 -4.321 2.315
113 HA LYS 16 HA LYS 16 -9.230 -6.999 2.636
114 HB2 LYS 16 HB2 LYS 16 -10.528 -4.782 0.975
115 HB3 LYS 16 HB1 LYS 16 -10.835 -6.498 0.754
116 HG2 LYS 16 HG2 LYS 16 -11.392 -6.497 3.328
117 HG3 LYS 16 HG1 LYS 16 -11.531 -4.751 3.129
118 HD2 LYS 16 HD2 LYS 16 -13.689 -5.841 3.016
119 HD3 LYS 16 HD1 LYS 16 -13.308 -5.110 1.443
120 HE2 LYS 16 HE2 LYS 16 -12.861 -7.218 0.457
121 HE3 LYS 16 HE1 LYS 16 -12.696 -8.019 2.033
122 HZ1 LYS 16 HZ1 LYS 16 -15.202 -6.915 1.011
123 HZ2 LYS 16 HZ2 LYS 16 -14.772 -8.503 0.912
124 HZ3 LYS 16 HZ3 LYS 16 -14.991 -7.793 2.385
125 HN1 NH2 17 H2 NH2 17 -7.688 -7.899 -0.436
126 HN2 NH2 17 H1 NH2 17 -8.961 -8.301 0.695
127 H1 ACE 0 H1 ACE 0 5.964 8.183 -7.532
128 H2 ACE 0 H2 ACE 0 4.698 7.315 -8.398
129 H3 ACE 0 H3 ACE 0 5.898 6.407 -7.440
130 H ASP 1 H ASP 1 8.219 6.551 -8.183
131 HA ASP 1 HA ASP 1 8.299 6.400 -11.118
132 HB2 ASP 1 HB2 ASP 1 8.992 8.764 -10.427
133 HB3 ASP 1 HB1 ASP 1 10.391 8.014 -9.638
134 H ALA 2 H ALA 2 9.699 4.898 -11.804
135 HA ALA 2 HA ALA 2 10.052 2.596 -10.494
136 HB1 ALA 2 HB1 ALA 2 11.787 2.072 -12.245
137 HB2 ALA 2 HB2 ALA 2 10.312 2.821 -12.883
138 HB3 ALA 2 HB3 ALA 2 11.778 3.788 -12.691
139 H GLU 3 H GLU 3 12.554 5.166 -10.568
140 HA GLU 3 HA GLU 3 14.666 3.729 -9.477
141 HB2 GLU 3 HB2 GLU 3 15.592 5.923 -8.855
142 HB3 GLU 3 HB1 GLU 3 14.926 5.891 -10.495
143 HG2 GLU 3 HG2 GLU 3 12.850 6.985 -9.681
144 HG3 GLU 3 HG1 GLU 3 13.522 7.018 -8.044
145 H PHE 4 H PHE 4 11.985 5.232 -7.647
146 HA PHE 4 HA PHE 4 13.072 3.903 -5.207
147 HB2 PHE 4 HB2 PHE 4 11.886 5.491 -3.923
148 HB3 PHE 4 HB1 PHE 4 12.887 6.347 -5.088
149 HD1 PHE 4 HD1 PHE 4 9.428 5.299 -4.275
150 HD2 PHE 4 HD2 PHE 4 11.880 7.720 -6.813
151 HE1 PHE 4 HE1 PHE 4 7.436 6.697 -4.847
152 HE2 PHE 4 HE2 PHE 4 9.888 9.084 -7.450
153 HZ PHE 4 HZ PHE 4 7.708 8.645 -6.375
154 H ARG 5 H ARG 5 10.447 4.021 -7.510
155 HA ARG 5 HA ARG 5 8.791 2.145 -6.043
156 HB2 ARG 5 HB2 ARG 5 7.828 3.934 -7.426
157 HB3 ARG 5 HB1 ARG 5 8.572 3.237 -8.859
158 HG2 ARG 5 HG2 ARG 5 6.128 2.784 -8.498
159 HG3 ARG 5 HG1 ARG 5 7.133 1.396 -8.877
160 HD2 ARG 5 HD2 ARG 5 6.533 2.052 -5.976
161 HD3 ARG 5 HD1 ARG 5 5.294 1.299 -6.959
162 HE ARG 5 HE ARG 5 7.789 0.073 -6.044
163 HH11 ARG 5 2HH1 ARG 5 4.995 -0.281 -8.230
164 HH12 ARG 5 2HH2 ARG 5 5.140 -2.021 -8.272
165 HH21 ARG 5 1HH1 ARG 5 7.922 -2.174 -6.163
166 HH22 ARG 5 1HH2 ARG 5 6.765 -3.081 -7.108
167 H ARG 6 H ARG 6 11.182 1.330 -5.929
168 HA ARG 6 HA ARG 6 12.242 -0.532 -7.739
169 HB2 ARG 6 HB2 ARG 6 12.238 -0.108 -4.735
170 HB3 ARG 6 HB1 ARG 6 13.299 -1.293 -5.524
171 HG2 ARG 6 HG2 ARG 6 13.345 1.720 -5.992
172 HG3 ARG 6 HG1 ARG 6 14.355 0.855 -4.841
173 HD2 ARG 6 HD2 ARG 6 15.780 1.059 -6.658
174 HD3 ARG 6 HD1 ARG 6 15.132 -0.580 -6.837
175 HE ARG 6 HE ARG 6 13.638 1.476 -8.267
176 HH11 ARG 6 2HH1 ARG 6 16.405 -0.756 -8.504
177 HH12 ARG 6 2HH2 ARG 6 16.310 -0.831 -10.247
178 HH21 ARG 6 1HH2 ARG 6 13.521 1.277 -10.497
179 HH22 ARG 6 1HH1 ARG 6 14.700 0.325 -11.369
180 H ASP 7 H ASP 7 12.209 -2.841 -7.527
181 HA ASP 7 HA ASP 7 9.479 -3.862 -6.959
182 HB2 ASP 7 HB2 ASP 7 11.663 -4.860 -8.827
183 HB3 ASP 7 HB1 ASP 7 10.020 -5.501 -8.706
184 H SER 8 H SER 8 12.854 -4.369 -6.014
185 HA SER 8 HA SER 8 12.432 -7.081 -5.154
186 HB2 SER 8 HB2 SER 8 14.693 -5.126 -4.653
187 HB3 SER 8 HB1 SER 8 14.706 -6.848 -4.216
188 HG SER 8 HG SER 8 14.407 -7.343 -6.401
189 H GLY 9 H GLY 9 10.480 -6.766 -3.777
190 HA2 GLY 9 HA2 GLY 9 11.055 -6.686 -1.024
191 HA3 GLY 9 HA1 GLY 9 10.457 -5.108 -1.488
192 H TYR 10 H TYR 10 7.093 -6.372 -2.031
193 HA TYR 10 HA TYR 10 8.509 -4.339 -0.621
194 HB2 TYR 10 HB2 TYR 10 8.697 -4.391 -3.502
195 HB3 TYR 10 HB1 TYR 10 7.571 -3.137 -3.100
196 HD1 TYR 10 HD1 TYR 10 8.669 -1.983 -0.549
197 HD2 TYR 10 HD2 TYR 10 10.666 -3.430 -4.072
198 HE1 TYR 10 HE1 TYR 10 10.583 -0.540 -0.036
199 HE2 TYR 10 HE2 TYR 10 12.605 -2.012 -3.544
200 HH TYR 10 HH TYR 10 12.708 0.162 -0.724
201 H GLU 11 H GLU 11 7.145 -2.563 -0.169
202 HA GLU 11 HA GLU 11 4.712 -2.239 -1.598
203 HB2 GLU 11 HB2 GLU 11 4.314 -3.690 0.607
204 HB3 GLU 11 HB1 GLU 11 4.365 -2.143 1.403
205 HG2 GLU 11 HG2 GLU 11 2.620 -2.124 -1.008
206 HG3 GLU 11 HG1 GLU 11 2.206 -3.440 0.073
207 H VAL 12 H VAL 12 5.901 -0.577 -2.414
208 HA VAL 12 HA VAL 12 7.897 0.806 -1.157
209 HB VAL 12 HB VAL 12 6.427 1.158 -3.739
210 HG11 VAL 12 HG11 VAL 12 8.014 2.943 -4.408
211 HG12 VAL 12 HG12 VAL 12 6.943 3.478 -3.151
212 HG13 VAL 12 HG13 VAL 12 8.621 3.018 -2.752
213 HG21 VAL 12 HG21 VAL 12 8.716 0.586 -4.584
214 HG22 VAL 12 HG22 VAL 12 9.310 0.544 -2.923
215 HG23 VAL 12 HG23 VAL 12 8.099 -0.637 -3.473
216 H HIS 13 H HIS 13 4.467 1.744 -1.111
217 HA HIS 13 HA HIS 13 4.928 4.482 -0.773
218 HB2 HIS 13 HB2 HIS 13 2.617 2.720 0.098
219 HB3 HIS 13 HB1 HIS 13 2.659 4.452 0.436
220 HD1 HIS 13 HD1 HIS 13 2.076 2.118 -2.490
221 HD2 HIS 13 HD2 HIS 13 2.575 6.195 -1.615
222 HE1 HIS 13 HE1 HIS 13 1.322 3.397 -4.554
223 H HIS 14 H HIS 14 5.548 1.969 1.535
224 HA HIS 14 HA HIS 14 5.555 3.845 3.831
225 HB2 HIS 14 HB2 HIS 14 6.033 0.851 3.628
226 HB3 HIS 14 HB1 HIS 14 5.847 1.755 5.127
227 HD1 HIS 14 HD1 HIS 14 3.301 3.041 5.328
228 HD2 HIS 14 HD2 HIS 14 3.879 0.040 2.456
229 HE1 HIS 14 HE1 HIS 14 0.983 2.411 4.459
230 H GLN 15 H GLN 15 7.721 3.248 1.414
231 HA GLN 15 HA GLN 15 10.170 3.150 3.062
232 HB2 GLN 15 HB2 GLN 15 9.126 1.158 1.002
233 HB3 GLN 15 HB1 GLN 15 10.804 1.212 1.512
234 HG2 GLN 15 HG2 GLN 15 10.143 0.756 3.853
235 HG3 GLN 15 HG1 GLN 15 8.451 0.667 3.358
236 HE21 GLN 15 HE21 GLN 15 11.505 -1.036 3.415
237 HE22 GLN 15 HE22 GLN 15 10.915 -2.515 2.689
238 H LYS 16 H LYS 16 12.126 3.066 1.427
239 HA LYS 16 HA LYS 16 11.781 5.220 -0.532
240 HB2 LYS 16 HB2 LYS 16 14.206 5.081 -0.776
241 HB3 LYS 16 HB1 LYS 16 13.707 5.342 0.887
242 HG2 LYS 16 HG2 LYS 16 14.301 3.204 1.594
243 HG3 LYS 16 HG1 LYS 16 14.154 2.494 -0.004
244 HD2 LYS 16 HD2 LYS 16 16.394 4.317 0.945
245 HD3 LYS 16 HD1 LYS 16 16.457 2.577 0.749
246 HE2 LYS 16 HE2 LYS 16 16.106 4.603 -1.491
247 HE3 LYS 16 HE1 LYS 16 17.539 3.618 -1.147
248 HZ1 LYS 16 HZ1 LYS 16 16.304 2.616 -2.862
249 HZ2 LYS 16 HZ2 LYS 16 16.153 1.668 -1.531
250 HZ3 LYS 16 HZ3 LYS 16 14.908 2.642 -1.996
251 HN1 NH2 17 H2 NH2 17 11.020 2.068 -2.590
252 HN2 NH2 17 H1 NH2 17 10.395 2.606 -1.046
Start of MODEL 16
1 H1 ACE 0 H1 ACE 0 -11.878 -3.855 -0.664
2 H2 ACE 0 H2 ACE 0 -11.879 -5.525 -1.275
3 H3 ACE 0 H3 ACE 0 -11.132 -4.221 -2.226
4 H ASP 1 H ASP 1 -14.248 -4.796 -0.550
5 HA ASP 1 HA ASP 1 -15.756 -4.094 -3.009
6 HB2 ASP 1 HB2 ASP 1 -16.045 -6.344 -1.814
7 HB3 ASP 1 HB1 ASP 1 -16.825 -5.433 -0.508
8 H ALA 2 H ALA 2 -17.575 -2.730 -2.796
9 HA ALA 2 HA ALA 2 -16.876 -0.311 -2.366
10 HB1 ALA 2 HB1 ALA 2 -19.292 0.383 -2.253
11 HB2 ALA 2 HB2 ALA 2 -18.914 -0.784 -3.527
12 HB3 ALA 2 HB3 ALA 2 -19.716 -1.323 -2.035
13 H GLU 3 H GLU 3 -18.941 -1.759 0.175
14 HA GLU 3 HA GLU 3 -19.164 0.327 1.900
15 HB2 GLU 3 HB2 GLU 3 -19.679 -1.339 3.608
16 HB3 GLU 3 HB1 GLU 3 -20.387 -1.750 2.046
17 HG2 GLU 3 HG2 GLU 3 -18.288 -3.254 1.680
18 HG3 GLU 3 HG1 GLU 3 -17.979 -3.005 3.409
19 H PHE 4 H PHE 4 -16.310 -1.840 1.812
20 HA PHE 4 HA PHE 4 -15.036 -0.125 3.880
21 HB2 PHE 4 HB2 PHE 4 -13.770 -1.960 4.562
22 HB3 PHE 4 HB1 PHE 4 -15.431 -2.514 4.430
23 HD1 PHE 4 HD2 PHE 4 -16.106 -3.947 2.484
24 HD2 PHE 4 HD1 PHE 4 -12.020 -2.868 3.208
25 HE1 PHE 4 HE2 PHE 4 -15.363 -5.890 1.116
26 HE2 PHE 4 HE1 PHE 4 -11.260 -4.789 1.801
27 HZ PHE 4 HZ PHE 4 -12.945 -6.311 0.779
28 H ARG 5 H ARG 5 -14.967 -0.939 0.544
29 HA ARG 5 HA ARG 5 -12.260 -0.009 0.073
30 HB2 ARG 5 HB2 ARG 5 -13.230 -1.797 -1.216
31 HB3 ARG 5 HB1 ARG 5 -14.523 -0.745 -1.797
32 HG2 ARG 5 HG2 ARG 5 -12.576 -1.204 -3.357
33 HG3 ARG 5 HG1 ARG 5 -13.087 0.462 -3.174
34 HD2 ARG 5 HD2 ARG 5 -10.787 -0.599 -1.494
35 HD3 ARG 5 HD1 ARG 5 -10.528 -0.191 -3.182
36 HE ARG 5 HE ARG 5 -10.841 1.682 -1.022
37 HH11 ARG 5 1HH1 ARG 5 -11.339 1.249 -4.511
38 HH12 ARG 5 1HH2 ARG 5 -11.298 2.964 -4.838
39 HH21 ARG 5 2HH2 ARG 5 -10.821 3.930 -1.515
40 HH22 ARG 5 2HH1 ARG 5 -11.017 4.453 -3.173
41 H ARG 6 H ARG 6 -12.954 1.745 1.543
42 HA ARG 6 HA ARG 6 -14.661 3.824 0.526
43 HB2 ARG 6 HB2 ARG 6 -13.041 3.286 3.024
44 HB3 ARG 6 HB1 ARG 6 -13.953 4.793 2.825
45 HG2 ARG 6 HG2 ARG 6 -15.092 1.956 2.845
46 HG3 ARG 6 HG1 ARG 6 -15.101 3.084 4.189
47 HD2 ARG 6 HD2 ARG 6 -17.251 3.256 3.368
48 HD3 ARG 6 HD1 ARG 6 -16.450 4.668 2.684
49 HE ARG 6 HE ARG 6 -16.767 2.116 1.157
50 HH11 ARG 6 2HH1 ARG 6 -17.495 5.608 1.347
51 HH12 ARG 6 2HH2 ARG 6 -18.239 5.618 -0.238
52 HH21 ARG 6 1HH2 ARG 6 -17.694 2.224 -0.878
53 HH22 ARG 6 1HH1 ARG 6 -18.352 3.729 -1.479
54 H ASP 7 H ASP 7 -14.119 5.924 0.249
55 HA ASP 7 HA ASP 7 -11.569 6.447 -1.080
56 HB2 ASP 7 HB2 ASP 7 -13.802 7.000 -2.033
57 HB3 ASP 7 HB1 ASP 7 -14.115 8.061 -0.662
58 H SER 8 H SER 8 -12.803 6.847 2.100
59 HA SER 8 HA SER 8 -12.122 9.460 2.705
60 HB2 SER 8 HB2 SER 8 -12.273 7.041 4.544
61 HB3 SER 8 HB1 SER 8 -12.386 8.746 5.045
62 HG SER 8 HG SER 8 -14.440 7.833 4.713
63 H GLY 9 H GLY 9 -9.762 7.017 2.084
64 HA2 GLY 9 HA2 GLY 9 -7.711 8.437 3.713
65 HA3 GLY 9 HA1 GLY 9 -7.828 6.682 3.603
66 H TYR 10 H TYR 10 -6.304 6.640 0.340
67 HA TYR 10 HA TYR 10 -6.478 5.273 2.861
68 HB2 TYR 10 HB2 TYR 10 -8.753 5.380 1.069
69 HB3 TYR 10 HB1 TYR 10 -8.034 3.813 0.916
70 HD1 TYR 10 HD1 TYR 10 -7.227 2.920 3.492
71 HD2 TYR 10 HD2 TYR 10 -10.603 5.345 2.421
72 HE1 TYR 10 HE1 TYR 10 -8.402 2.144 5.505
73 HE2 TYR 10 HE2 TYR 10 -11.795 4.587 4.420
74 HH TYR 10 HH TYR 10 -10.363 2.227 6.728
75 H GLU 11 H GLU 11 -5.678 3.159 2.700
76 HA GLU 11 HA GLU 11 -5.244 2.069 0.069
77 HB2 GLU 11 HB2 GLU 11 -2.979 2.936 0.872
78 HB3 GLU 11 HB1 GLU 11 -3.109 1.792 2.211
79 HG2 GLU 11 HG2 GLU 11 -3.491 -0.012 0.354
80 HG3 GLU 11 HG1 GLU 11 -2.922 1.212 -0.782
81 H VAL 12 H VAL 12 -7.218 1.184 0.596
82 HA VAL 12 HA VAL 12 -7.979 0.013 2.989
83 HB VAL 12 HB VAL 12 -9.017 -0.238 0.157
84 HG11 VAL 12 HG11 VAL 12 -11.085 -1.269 1.111
85 HG12 VAL 12 HG12 VAL 12 -9.715 -2.327 1.222
86 HG13 VAL 12 HG13 VAL 12 -10.260 -1.435 2.667
87 HG21 VAL 12 HG21 VAL 12 -10.116 1.094 2.683
88 HG22 VAL 12 HG22 VAL 12 -9.253 1.930 1.376
89 HG23 VAL 12 HG23 VAL 12 -10.809 1.195 1.049
90 H HIS 13 H HIS 13 -5.896 -1.423 0.513
91 HA HIS 13 HA HIS 13 -6.570 -4.107 1.063
92 HB2 HIS 13 HB2 HIS 13 -3.876 -2.954 0.253
93 HB3 HIS 13 HB1 HIS 13 -4.310 -4.667 0.178
94 HD1 HIS 13 HD1 HIS 13 -7.273 -4.155 -1.123
95 HD2 HIS 13 HD2 HIS 13 -3.574 -2.595 -2.358
96 HE1 HIS 13 HE1 HIS 13 -7.547 -3.483 -3.563
97 H HIS 14 H HIS 14 -4.724 -1.816 3.004
98 HA HIS 14 HA HIS 14 -3.804 -3.955 4.820
99 HB2 HIS 14 HB2 HIS 14 -3.581 -0.949 4.964
100 HB3 HIS 14 HB1 HIS 14 -2.903 -2.064 6.150
101 HD1 HIS 14 HD1 HIS 14 -1.144 -3.992 4.883
102 HD2 HIS 14 HD2 HIS 14 -1.903 -0.261 3.138
103 HE1 HIS 14 HE1 HIS 14 0.755 -3.563 3.230
104 H GLN 15 H GLN 15 -6.485 -1.567 4.565
105 HA GLN 15 HA GLN 15 -7.312 -1.838 7.252
106 HB2 GLN 15 HB2 GLN 15 -8.084 -0.151 5.465
107 HB3 GLN 15 HB1 GLN 15 -9.115 -1.447 4.866
108 HG2 GLN 15 HG2 GLN 15 -10.469 -0.159 6.293
109 HG3 GLN 15 HG1 GLN 15 -10.099 -1.630 7.198
110 HE21 GLN 15 HE21 GLN 15 -8.498 -1.461 9.003
111 HE22 GLN 15 HE22 GLN 15 -8.172 0.104 9.711
112 H LYS 16 H LYS 16 -8.160 -3.601 4.246
113 HA LYS 16 HA LYS 16 -8.301 -6.098 5.707
114 HB2 LYS 16 HB2 LYS 16 -10.650 -5.062 5.858
115 HB3 LYS 16 HB1 LYS 16 -10.726 -5.215 4.108
116 HG2 LYS 16 HG2 LYS 16 -10.196 -7.699 4.415
117 HG3 LYS 16 HG1 LYS 16 -10.370 -7.451 6.155
118 HD2 LYS 16 HD2 LYS 16 -12.691 -6.772 5.875
119 HD3 LYS 16 HD1 LYS 16 -12.527 -6.793 4.102
120 HE2 LYS 16 HE2 LYS 16 -12.056 -9.188 4.122
121 HE3 LYS 16 HE1 LYS 16 -12.119 -9.216 5.897
122 HZ1 LYS 16 HZ1 LYS 16 -14.404 -8.571 5.754
123 HZ2 LYS 16 HZ2 LYS 16 -14.341 -8.529 4.115
124 HZ3 LYS 16 HZ3 LYS 16 -14.153 -9.962 4.906
125 HN1 NH2 17 H2 NH2 17 -7.329 -7.584 2.659
126 HN2 NH2 17 H1 NH2 17 -7.579 -7.745 4.385
127 H1 ACE 0 H1 ACE 0 9.897 7.969 -6.684
128 H2 ACE 0 H2 ACE 0 8.502 8.180 -7.765
129 H3 ACE 0 H3 ACE 0 9.002 6.546 -7.266
130 H ASP 1 H ASP 1 11.275 5.890 -7.897
131 HA ASP 1 HA ASP 1 11.905 6.693 -10.651
132 HB2 ASP 1 HB2 ASP 1 13.027 8.317 -8.964
133 HB3 ASP 1 HB1 ASP 1 13.991 6.913 -8.467
134 H ALA 2 H ALA 2 13.058 5.129 -11.719
135 HA ALA 2 HA ALA 2 12.682 2.463 -11.104
136 HB1 ALA 2 HB1 ALA 2 13.100 3.359 -13.350
137 HB2 ALA 2 HB2 ALA 2 14.781 3.746 -12.896
138 HB3 ALA 2 HB3 ALA 2 14.247 2.057 -12.972
139 H GLU 3 H GLU 3 15.363 4.436 -9.921
140 HA GLU 3 HA GLU 3 17.271 2.372 -9.531
141 HB2 GLU 3 HB2 GLU 3 16.877 4.818 -7.760
142 HB3 GLU 3 HB1 GLU 3 18.345 3.848 -7.982
143 HG2 GLU 3 HG2 GLU 3 18.186 4.516 -10.486
144 HG3 GLU 3 HG1 GLU 3 16.978 5.673 -9.936
145 H PHE 4 H PHE 4 14.607 3.534 -7.472
146 HA PHE 4 HA PHE 4 15.105 1.273 -5.591
147 HB2 PHE 4 HB2 PHE 4 14.667 2.674 -3.786
148 HB3 PHE 4 HB1 PHE 4 15.728 3.606 -4.828
149 HD1 PHE 4 HD2 PHE 4 14.523 5.252 -6.521
150 HD2 PHE 4 HD1 PHE 4 12.650 3.575 -3.029
151 HE1 PHE 4 HE2 PHE 4 12.811 7.059 -6.561
152 HE2 PHE 4 HE1 PHE 4 10.990 5.438 -3.033
153 HZ PHE 4 HZ PHE 4 11.051 7.141 -4.830
154 H ARG 5 H ARG 5 12.841 2.574 -7.754
155 HA ARG 5 HA ARG 5 10.486 1.314 -6.545
156 HB2 ARG 5 HB2 ARG 5 11.037 2.683 -9.188
157 HB3 ARG 5 HB1 ARG 5 9.516 1.876 -8.835
158 HG2 ARG 5 HG2 ARG 5 10.683 4.254 -7.325
159 HG3 ARG 5 HG1 ARG 5 9.326 4.269 -8.447
160 HD2 ARG 5 HD2 ARG 5 9.483 3.032 -5.708
161 HD3 ARG 5 HD1 ARG 5 8.441 4.356 -6.195
162 HE ARG 5 HE ARG 5 8.118 1.470 -6.656
163 HH11 ARG 5 2HH1 ARG 5 6.735 4.659 -7.422
164 HH12 ARG 5 2HH2 ARG 5 5.373 3.955 -8.260
165 HH21 ARG 5 1HH1 ARG 5 6.405 0.639 -7.770
166 HH22 ARG 5 1HH2 ARG 5 5.180 1.687 -8.445
167 H ARG 6 H ARG 6 11.536 -0.600 -6.169
168 HA ARG 6 HA ARG 6 12.426 -2.263 -8.426
169 HB2 ARG 6 HB2 ARG 6 13.259 -1.840 -5.537
170 HB3 ARG 6 HB1 ARG 6 13.859 -3.208 -6.485
171 HG2 ARG 6 HG2 ARG 6 14.113 -0.359 -7.488
172 HG3 ARG 6 HG1 ARG 6 15.295 -1.063 -6.376
173 HD2 ARG 6 HD2 ARG 6 15.982 -2.706 -7.851
174 HD3 ARG 6 HD1 ARG 6 14.535 -2.584 -8.876
175 HE ARG 6 HE ARG 6 15.528 -0.155 -9.217
176 HH11 ARG 6 1HH2 ARG 6 17.167 -3.303 -9.424
177 HH12 ARG 6 1HH1 ARG 6 18.345 -2.732 -10.581
178 HH21 ARG 6 2HH1 ARG 6 17.077 0.538 -10.710
179 HH22 ARG 6 2HH2 ARG 6 18.292 -0.567 -11.304
180 H ASP 7 H ASP 7 12.399 -4.598 -8.041
181 HA ASP 7 HA ASP 7 10.028 -5.770 -6.878
182 HB2 ASP 7 HB2 ASP 7 11.058 -7.836 -7.507
183 HB3 ASP 7 HB1 ASP 7 11.395 -6.687 -8.807
184 H SER 8 H SER 8 13.048 -4.742 -5.710
185 HA SER 8 HA SER 8 13.946 -6.649 -4.056
186 HB2 SER 8 HB2 SER 8 14.286 -3.640 -3.905
187 HB3 SER 8 HB1 SER 8 15.350 -4.813 -3.102
188 HG SER 8 HG SER 8 16.158 -4.213 -5.125
189 H GLY 9 H GLY 9 11.081 -5.045 -3.193
190 HA2 GLY 9 HA2 GLY 9 11.384 -6.000 -0.392
191 HA3 GLY 9 HA1 GLY 9 10.657 -4.434 -0.743
192 H TYR 10 H TYR 10 7.625 -5.900 -2.110
193 HA TYR 10 HA TYR 10 8.714 -3.744 -0.583
194 HB2 TYR 10 HB2 TYR 10 9.296 -3.966 -3.441
195 HB3 TYR 10 HB1 TYR 10 8.183 -2.655 -3.203
196 HD1 TYR 10 HD1 TYR 10 9.073 -1.590 -0.517
197 HD2 TYR 10 HD2 TYR 10 11.306 -2.911 -3.941
198 HE1 TYR 10 HE1 TYR 10 10.970 -0.189 0.195
199 HE2 TYR 10 HE2 TYR 10 13.185 -1.487 -3.273
200 HH TYR 10 HH TYR 10 14.003 0.010 -1.736
201 H GLU 11 H GLU 11 7.369 -2.029 -0.370
202 HA GLU 11 HA GLU 11 5.371 -1.612 -2.324
203 HB2 GLU 11 HB2 GLU 11 4.174 -2.955 -0.441
204 HB3 GLU 11 HB1 GLU 11 4.406 -1.514 0.533
205 HG2 GLU 11 HG2 GLU 11 3.357 -0.347 -1.676
206 HG3 GLU 11 HG1 GLU 11 2.661 -1.961 -1.879
207 H VAL 12 H VAL 12 7.133 -0.170 -2.668
208 HA VAL 12 HA VAL 12 8.819 1.029 -1.073
209 HB VAL 12 HB VAL 12 7.687 2.149 -3.653
210 HG11 VAL 12 HG11 VAL 12 10.134 3.023 -2.053
211 HG12 VAL 12 HG12 VAL 12 9.938 3.368 -3.764
212 HG13 VAL 12 HG13 VAL 12 8.784 4.043 -2.621
213 HG21 VAL 12 HG21 VAL 12 8.857 -0.124 -3.669
214 HG22 VAL 12 HG22 VAL 12 9.610 1.110 -4.668
215 HG23 VAL 12 HG23 VAL 12 10.314 0.710 -3.095
216 H HIS 13 H HIS 13 5.680 2.590 -1.825
217 HA HIS 13 HA HIS 13 6.423 5.096 -0.903
218 HB2 HIS 13 HB2 HIS 13 4.390 4.482 -2.274
219 HB3 HIS 13 HB1 HIS 13 3.591 3.986 -0.781
220 HD1 HIS 13 HD1 HIS 13 3.190 6.056 1.036
221 HD2 HIS 13 HD2 HIS 13 4.642 7.131 -2.747
222 HE1 HIS 13 HE1 HIS 13 2.999 8.582 0.871
223 H HIS 14 H HIS 14 5.603 2.294 1.082
224 HA HIS 14 HA HIS 14 6.366 3.874 3.385
225 HB2 HIS 14 HB2 HIS 14 4.437 3.632 4.733
226 HB3 HIS 14 HB1 HIS 14 3.919 4.336 3.224
227 HD1 HIS 14 HD1 HIS 14 3.135 1.550 5.527
228 HD2 HIS 14 HD2 HIS 14 2.709 2.403 1.436
229 HE1 HIS 14 HE1 HIS 14 1.349 -0.034 4.637
230 H GLN 15 H GLN 15 6.563 0.938 1.789
231 HA GLN 15 HA GLN 15 7.273 -0.457 4.301
232 HB2 GLN 15 HB2 GLN 15 6.147 -1.747 1.808
233 HB3 GLN 15 HB1 GLN 15 6.580 -2.532 3.311
234 HG2 GLN 15 HG2 GLN 15 4.840 -1.035 4.461
235 HG3 GLN 15 HG1 GLN 15 4.250 -0.641 2.844
236 HE21 GLN 15 HE22 GLN 15 2.981 -2.174 5.138
237 HE22 GLN 15 HE21 GLN 15 2.553 -3.728 4.454
238 H LYS 16 H LYS 16 8.815 -2.080 4.109
239 HA LYS 16 HA LYS 16 11.188 -1.055 2.883
240 HB2 LYS 16 HB2 LYS 16 10.510 -3.342 4.771
241 HB3 LYS 16 HB1 LYS 16 12.165 -2.947 4.303
242 HG2 LYS 16 HG2 LYS 16 12.163 -0.880 5.417
243 HG3 LYS 16 HG1 LYS 16 10.408 -0.751 5.427
244 HD2 LYS 16 HD2 LYS 16 11.287 -1.193 7.661
245 HD3 LYS 16 HD1 LYS 16 10.189 -2.463 7.117
246 HE2 LYS 16 HE2 LYS 16 12.107 -3.916 6.606
247 HE3 LYS 16 HE1 LYS 16 13.225 -2.616 7.063
248 HZ1 LYS 16 HZ1 LYS 16 11.287 -3.936 8.823
249 HZ2 LYS 16 HZ2 LYS 16 12.924 -4.095 8.870
250 HZ3 LYS 16 HZ3 LYS 16 12.226 -2.657 9.255
251 HN1 NH2 17 H2 NH2 17 12.260 -3.658 0.657
252 HN2 NH2 17 H1 NH2 17 12.802 -2.379 1.721
Start of MODEL 17
1 H1 ACE 0 H1 ACE 0 -8.368 -5.190 -0.498
2 H2 ACE 0 H2 ACE 0 -7.883 -5.957 -2.028
3 H3 ACE 0 H3 ACE 0 -8.894 -4.497 -2.053
4 H ASP 1 H ASP 1 -11.098 -4.657 -1.159
5 HA ASP 1 HA ASP 1 -12.551 -6.899 -2.072
6 HB2 ASP 1 HB2 ASP 1 -11.434 -7.538 0.377
7 HB3 ASP 1 HB1 ASP 1 -12.931 -6.791 0.890
8 H ALA 2 H ALA 2 -14.948 -6.517 -1.753
9 HA ALA 2 HA ALA 2 -15.632 -3.813 -2.070
10 HB1 ALA 2 HB1 ALA 2 -17.025 -5.594 -2.924
11 HB2 ALA 2 HB2 ALA 2 -17.355 -6.192 -1.283
12 HB3 ALA 2 HB3 ALA 2 -17.978 -4.620 -1.786
13 H GLU 3 H GLU 3 -15.852 -5.855 0.850
14 HA GLU 3 HA GLU 3 -17.030 -3.907 2.550
15 HB2 GLU 3 HB2 GLU 3 -16.502 -5.504 4.328
16 HB3 GLU 3 HB1 GLU 3 -17.164 -6.322 2.908
17 HG2 GLU 3 HG2 GLU 3 -14.713 -6.758 2.211
18 HG3 GLU 3 HG1 GLU 3 -14.268 -6.247 3.846
19 H PHE 4 H PHE 4 -13.820 -4.017 1.383
20 HA PHE 4 HA PHE 4 -12.954 -2.141 3.544
21 HB2 PHE 4 HB2 PHE 4 -11.268 -3.572 1.489
22 HB3 PHE 4 HB1 PHE 4 -10.709 -2.632 2.885
23 HD1 PHE 4 HD1 PHE 4 -12.209 -3.579 5.144
24 HD2 PHE 4 HD2 PHE 4 -10.786 -5.783 1.744
25 HE1 PHE 4 HE1 PHE 4 -12.174 -5.655 6.509
26 HE2 PHE 4 HE2 PHE 4 -10.812 -7.876 3.079
27 HZ PHE 4 HZ PHE 4 -11.473 -7.815 5.452
28 H ARG 5 H ARG 5 -13.697 -2.456 0.150
29 HA ARG 5 HA ARG 5 -12.753 0.189 -0.605
30 HB2 ARG 5 HB2 ARG 5 -14.494 -1.896 -1.951
31 HB3 ARG 5 HB1 ARG 5 -14.170 -0.322 -2.650
32 HG2 ARG 5 HG2 ARG 5 -12.133 -2.511 -2.146
33 HG3 ARG 5 HG1 ARG 5 -12.715 -1.871 -3.679
34 HD2 ARG 5 HD2 ARG 5 -10.885 -0.505 -1.724
35 HD3 ARG 5 HD1 ARG 5 -10.546 -1.058 -3.366
36 HE ARG 5 HE ARG 5 -12.624 1.010 -2.882
37 HH11 ARG 5 1HH1 ARG 5 -9.447 0.277 -4.306
38 HH12 ARG 5 1HH2 ARG 5 -9.417 1.772 -5.211
39 HH21 ARG 5 2HH2 ARG 5 -12.518 2.903 -4.034
40 HH22 ARG 5 2HH1 ARG 5 -11.143 3.253 -5.057
41 H ARG 6 H ARG 6 -14.077 0.301 1.733
42 HA ARG 6 HA ARG 6 -16.792 1.174 1.595
43 HB2 ARG 6 HB2 ARG 6 -14.553 1.628 3.588
44 HB3 ARG 6 HB1 ARG 6 -16.256 1.918 3.908
45 HG2 ARG 6 HG2 ARG 6 -14.997 -0.776 3.333
46 HG3 ARG 6 HG1 ARG 6 -15.421 -0.164 4.921
47 HD2 ARG 6 HD2 ARG 6 -17.163 -1.612 4.404
48 HD3 ARG 6 HD1 ARG 6 -17.820 0.009 4.126
49 HE ARG 6 HE ARG 6 -16.681 -1.426 1.803
50 HH11 ARG 6 2HH2 ARG 6 -19.647 -0.739 3.637
51 HH12 ARG 6 2HH1 ARG 6 -20.682 -0.989 2.252
52 HH21 ARG 6 1HH2 ARG 6 -18.073 -1.705 0.031
53 HH22 ARG 6 1HH1 ARG 6 -19.802 -1.542 0.242
54 H ASP 7 H ASP 7 -17.078 3.515 2.648
55 HA ASP 7 HA ASP 7 -16.996 5.086 0.458
56 HB2 ASP 7 HB2 ASP 7 -18.524 5.288 2.376
57 HB3 ASP 7 HB1 ASP 7 -17.221 5.983 3.357
58 H SER 8 H SER 8 -14.665 5.441 3.205
59 HA SER 8 HA SER 8 -13.003 7.286 1.596
60 HB2 SER 8 HB2 SER 8 -14.386 7.762 4.263
61 HB3 SER 8 HB1 SER 8 -12.964 8.693 3.747
62 HG SER 8 HG SER 8 -15.449 8.480 2.407
63 H GLY 9 H GLY 9 -10.847 7.449 2.249
64 HA2 GLY 9 HA2 GLY 9 -9.658 6.796 4.657
65 HA3 GLY 9 HA1 GLY 9 -9.668 5.324 3.718
66 H TYR 10 H TYR 10 -7.094 6.606 1.536
67 HA TYR 10 HA TYR 10 -7.427 4.557 3.484
68 HB2 TYR 10 HB2 TYR 10 -9.319 4.629 1.295
69 HB3 TYR 10 HB1 TYR 10 -8.173 3.378 0.934
70 HD1 TYR 10 HD1 TYR 10 -7.499 2.158 3.532
71 HD2 TYR 10 HD2 TYR 10 -11.252 3.715 2.117
72 HE1 TYR 10 HE1 TYR 10 -8.676 0.740 5.143
73 HE2 TYR 10 HE2 TYR 10 -12.453 2.213 3.661
74 HH TYR 10 HH TYR 10 -12.268 0.648 5.339
75 H GLU 11 H GLU 11 -5.933 2.912 3.131
76 HA GLU 11 HA GLU 11 -5.142 2.506 0.384
77 HB2 GLU 11 HB2 GLU 11 -3.154 3.568 1.606
78 HB3 GLU 11 HB1 GLU 11 -3.088 2.084 2.565
79 HG2 GLU 11 HG2 GLU 11 -3.190 0.892 0.205
80 HG3 GLU 11 HG1 GLU 11 -2.694 2.464 -0.431
81 H VAL 12 H VAL 12 -6.774 1.012 0.369
82 HA VAL 12 HA VAL 12 -7.595 -0.699 2.389
83 HB VAL 12 HB VAL 12 -8.001 -0.572 -0.604
84 HG11 VAL 12 HG11 VAL 12 -9.201 -2.625 1.270
85 HG12 VAL 12 HG12 VAL 12 -9.928 -2.191 -0.299
86 HG13 VAL 12 HG13 VAL 12 -8.322 -2.919 -0.228
87 HG21 VAL 12 HG21 VAL 12 -9.704 -0.094 1.869
88 HG22 VAL 12 HG22 VAL 12 -9.014 1.140 0.791
89 HG23 VAL 12 HG23 VAL 12 -10.289 0.079 0.199
90 H HIS 13 H HIS 13 -4.899 -1.120 0.293
91 HA HIS 13 HA HIS 13 -4.649 -3.899 0.281
92 HB2 HIS 13 HB2 HIS 13 -3.282 -2.593 -1.130
93 HB3 HIS 13 HB1 HIS 13 -2.835 -1.490 0.167
94 HD1 HIS 13 HD1 HIS 13 -0.332 -1.574 0.215
95 HD2 HIS 13 HD2 HIS 13 -2.135 -5.361 0.019
96 HE1 HIS 13 HE1 HIS 13 1.548 -3.274 0.361
97 H HIS 14 H HIS 14 -3.807 -1.495 2.815
98 HA HIS 14 HA HIS 14 -2.761 -3.619 4.560
99 HB2 HIS 14 HB2 HIS 14 -3.184 -0.651 5.013
100 HB3 HIS 14 HB1 HIS 14 -2.405 -1.761 6.148
101 HD1 HIS 14 HD1 HIS 14 -0.412 -3.342 4.446
102 HD2 HIS 14 HD2 HIS 14 -1.433 0.647 3.647
103 HE1 HIS 14 HE1 HIS 14 1.363 -2.442 2.850
104 H GLN 15 H GLN 15 -5.929 -2.209 3.902
105 HA GLN 15 HA GLN 15 -7.010 -2.771 6.473
106 HB2 GLN 15 HB2 GLN 15 -7.921 -1.246 4.602
107 HB3 GLN 15 HB1 GLN 15 -8.505 -2.727 3.855
108 HG2 GLN 15 HG2 GLN 15 -10.305 -1.827 5.153
109 HG3 GLN 15 HG1 GLN 15 -9.744 -3.289 5.945
110 HE21 GLN 15 HE21 GLN 15 -11.021 -2.212 7.764
111 HE22 GLN 15 HE22 GLN 15 -10.132 -1.141 8.821
112 H LYS 16 H LYS 16 -6.821 -4.610 3.399
113 HA LYS 16 HA LYS 16 -8.069 -6.967 4.624
114 HB2 LYS 16 HB2 LYS 16 -8.416 -6.334 2.266
115 HB3 LYS 16 HB1 LYS 16 -6.697 -6.551 1.946
116 HG2 LYS 16 HG2 LYS 16 -6.835 -8.919 2.463
117 HG3 LYS 16 HG1 LYS 16 -8.506 -8.747 3.057
118 HD2 LYS 16 HD2 LYS 16 -9.167 -8.013 0.759
119 HD3 LYS 16 HD1 LYS 16 -7.532 -8.399 0.189
120 HE2 LYS 16 HE2 LYS 16 -9.602 -10.291 1.359
121 HE3 LYS 16 HE1 LYS 16 -9.038 -10.249 -0.317
122 HZ1 LYS 16 HZ1 LYS 16 -6.866 -10.898 0.506
123 HZ2 LYS 16 HZ2 LYS 16 -7.440 -10.950 2.046
124 HZ3 LYS 16 HZ3 LYS 16 -8.019 -12.003 0.931
125 HN1 NH2 17 H2 NH2 17 -3.970 -7.023 4.909
126 HN2 NH2 17 H1 NH2 17 -4.791 -5.635 4.222
127 H1 ACE 0 H1 ACE 0 14.815 0.694 -14.507
128 H2 ACE 0 H2 ACE 0 14.800 2.460 -14.661
129 H3 ACE 0 H3 ACE 0 16.336 1.574 -14.760
130 H ASP 1 H ASP 1 13.558 2.127 -12.525
131 HA ASP 1 HA ASP 1 15.269 2.714 -10.261
132 HB2 ASP 1 HB2 ASP 1 12.279 2.269 -10.647
133 HB3 ASP 1 HB1 ASP 1 13.000 2.603 -9.076
134 H ALA 2 H ALA 2 14.160 -0.181 -11.612
135 HA ALA 2 HA ALA 2 13.236 -1.922 -9.906
136 HB1 ALA 2 HB1 ALA 2 14.699 -3.648 -11.120
137 HB2 ALA 2 HB2 ALA 2 13.741 -2.542 -12.132
138 HB3 ALA 2 HB3 ALA 2 15.482 -2.268 -11.904
139 H GLU 3 H GLU 3 16.710 -1.060 -9.779
140 HA GLU 3 HA GLU 3 17.626 -3.036 -8.059
141 HB2 GLU 3 HB2 GLU 3 19.440 -1.462 -7.543
142 HB3 GLU 3 HB1 GLU 3 19.085 -1.567 -9.267
143 HG2 GLU 3 HG2 GLU 3 17.671 0.543 -9.018
144 HG3 GLU 3 HG1 GLU 3 18.296 0.678 -7.362
145 H PHE 4 H PHE 4 15.846 -0.061 -7.129
146 HA PHE 4 HA PHE 4 15.807 -1.136 -4.342
147 HB2 PHE 4 HB2 PHE 4 15.599 1.038 -3.521
148 HB3 PHE 4 HB1 PHE 4 16.937 1.071 -4.661
149 HD1 PHE 4 HD1 PHE 4 13.434 2.014 -4.076
150 HD2 PHE 4 HD2 PHE 4 16.736 2.274 -6.790
151 HE1 PHE 4 HE1 PHE 4 12.280 3.864 -5.281
152 HE2 PHE 4 HE2 PHE 4 15.612 4.134 -8.004
153 HZ PHE 4 HZ PHE 4 13.359 4.913 -7.256
154 H ARG 5 H ARG 5 13.902 -0.174 -7.153
155 HA ARG 5 HA ARG 5 11.364 -0.841 -5.826
156 HB2 ARG 5 HB2 ARG 5 12.184 -0.155 -8.653
157 HB3 ARG 5 HB1 ARG 5 10.585 -0.791 -8.284
158 HG2 ARG 5 HG2 ARG 5 11.784 1.776 -7.174
159 HG3 ARG 5 HG1 ARG 5 10.553 1.639 -8.422
160 HD2 ARG 5 HD2 ARG 5 10.284 0.959 -5.477
161 HD3 ARG 5 HD1 ARG 5 9.455 2.232 -6.342
162 HE ARG 5 HE ARG 5 8.830 -0.629 -6.324
163 HH11 ARG 5 2HH1 ARG 5 8.117 2.493 -7.885
164 HH12 ARG 5 2HH2 ARG 5 6.630 1.903 -8.586
165 HH21 ARG 5 1HH1 ARG 5 6.880 -1.310 -7.236
166 HH22 ARG 5 1HH2 ARG 5 5.945 -0.217 -8.228
167 H ARG 6 H ARG 6 12.727 -2.655 -4.999
168 HA ARG 6 HA ARG 6 13.343 -4.938 -6.569
169 HB2 ARG 6 HB2 ARG 6 13.021 -4.238 -3.640
170 HB3 ARG 6 HB1 ARG 6 13.514 -5.863 -4.126
171 HG2 ARG 6 HG2 ARG 6 15.013 -3.288 -4.802
172 HG3 ARG 6 HG1 ARG 6 15.302 -4.267 -3.375
173 HD2 ARG 6 HD2 ARG 6 16.963 -5.009 -4.820
174 HD3 ARG 6 HD1 ARG 6 15.710 -6.246 -4.973
175 HE ARG 6 HE ARG 6 15.426 -4.140 -6.919
176 HH11 ARG 6 2HH1 ARG 6 17.318 -7.074 -6.263
177 HH12 ARG 6 2HH2 ARG 6 17.650 -7.350 -7.958
178 HH21 ARG 6 1HH2 ARG 6 15.858 -4.552 -9.080
179 HH22 ARG 6 1HH1 ARG 6 16.831 -5.929 -9.544
180 H ASP 7 H ASP 7 12.019 -6.661 -7.115
181 HA ASP 7 HA ASP 7 9.218 -6.742 -6.396
182 HB2 ASP 7 HB2 ASP 7 11.092 -8.830 -7.592
183 HB3 ASP 7 HB1 ASP 7 9.349 -9.052 -7.387
184 H SER 8 H SER 8 12.153 -7.847 -4.830
185 HA SER 8 HA SER 8 11.203 -10.006 -3.365
186 HB2 SER 8 HB2 SER 8 13.438 -8.011 -2.961
187 HB3 SER 8 HB1 SER 8 13.161 -9.339 -1.817
188 HG SER 8 HG SER 8 14.617 -9.923 -3.460
189 H GLY 9 H GLY 9 10.113 -6.754 -2.919
190 HA2 GLY 9 HA2 GLY 9 9.062 -7.509 -0.228
191 HA3 GLY 9 HA1 GLY 9 9.350 -5.844 -0.728
192 H TYR 10 H TYR 10 6.326 -5.787 -2.681
193 HA TYR 10 HA TYR 10 7.625 -4.453 -0.492
194 HB2 TYR 10 HB2 TYR 10 8.954 -4.617 -3.027
195 HB3 TYR 10 HB1 TYR 10 8.298 -3.023 -2.937
196 HD1 TYR 10 HD1 TYR 10 8.659 -2.075 -0.213
197 HD2 TYR 10 HD2 TYR 10 11.163 -4.709 -2.508
198 HE1 TYR 10 HE1 TYR 10 10.617 -1.364 1.105
199 HE2 TYR 10 HE2 TYR 10 13.125 -4.003 -1.193
200 HH TYR 10 HH TYR 10 12.864 -1.620 1.474
201 H GLU 11 H GLU 11 6.951 -2.301 -0.303
202 HA GLU 11 HA GLU 11 5.427 -1.081 -2.439
203 HB2 GLU 11 HB2 GLU 11 3.739 -2.123 -0.847
204 HB3 GLU 11 HB1 GLU 11 4.394 -1.083 0.417
205 HG2 GLU 11 HG2 GLU 11 3.921 0.876 -1.246
206 HG3 GLU 11 HG1 GLU 11 2.940 -0.299 -2.134
207 H VAL 12 H VAL 12 7.597 -0.279 -2.556
208 HA VAL 12 HA VAL 12 9.295 0.556 -0.630
209 HB VAL 12 HB VAL 12 8.956 1.267 -3.535
210 HG11 VAL 12 HG11 VAL 12 11.188 2.251 -1.732
211 HG12 VAL 12 HG12 VAL 12 11.258 2.220 -3.512
212 HG13 VAL 12 HG13 VAL 12 10.080 3.245 -2.698
213 HG21 VAL 12 HG21 VAL 12 9.696 -1.016 -2.878
214 HG22 VAL 12 HG22 VAL 12 10.968 -0.143 -3.722
215 HG23 VAL 12 HG23 VAL 12 11.051 -0.312 -1.960
216 H HIS 13 H HIS 13 6.597 2.490 -1.892
217 HA HIS 13 HA HIS 13 7.602 4.988 -1.155
218 HB2 HIS 13 HB2 HIS 13 5.700 4.638 -2.684
219 HB3 HIS 13 HB1 HIS 13 4.713 4.037 -1.348
220 HD1 HIS 13 HD1 HIS 13 6.507 7.337 -2.364
221 HD2 HIS 13 HD2 HIS 13 3.430 5.840 0.063
222 HE1 HIS 13 HE1 HIS 13 5.326 9.364 -1.362
223 H HIS 14 H HIS 14 6.349 2.489 0.992
224 HA HIS 14 HA HIS 14 7.149 4.138 3.161
225 HB2 HIS 14 HB2 HIS 14 5.183 4.563 4.356
226 HB3 HIS 14 HB1 HIS 14 4.862 5.132 2.738
227 HD1 HIS 14 HD1 HIS 14 3.104 3.454 5.296
228 HD2 HIS 14 HD2 HIS 14 3.623 2.821 1.174
229 HE1 HIS 14 HE1 HIS 14 1.143 2.030 4.524
230 H GLN 15 H GLN 15 6.321 1.007 1.995
231 HA GLN 15 HA GLN 15 6.653 -0.147 4.705
232 HB2 GLN 15 HB2 GLN 15 5.687 -1.453 2.164
233 HB3 GLN 15 HB1 GLN 15 5.667 -2.159 3.773
234 HG2 GLN 15 HG2 GLN 15 3.960 0.187 2.846
235 HG3 GLN 15 HG1 GLN 15 3.433 -1.476 2.982
236 HE21 GLN 15 HE22 GLN 15 1.727 -0.522 4.444
237 HE22 GLN 15 HE21 GLN 15 2.143 -0.288 6.125
238 H LYS 16 H LYS 16 8.059 -1.846 5.022
239 HA LYS 16 HA LYS 16 10.552 -1.634 3.581
240 HB2 LYS 16 HB2 LYS 16 9.758 -3.627 5.739
241 HB3 LYS 16 HB1 LYS 16 11.385 -3.230 5.193
242 HG2 LYS 16 HG2 LYS 16 10.984 -0.854 5.972
243 HG3 LYS 16 HG1 LYS 16 9.458 -1.417 6.704
244 HD2 LYS 16 HD2 LYS 16 10.731 -3.046 8.085
245 HD3 LYS 16 HD1 LYS 16 12.225 -2.554 7.281
246 HE2 LYS 16 HE2 LYS 16 12.260 -1.416 9.333
247 HE3 LYS 16 HE1 LYS 16 11.806 -0.198 8.129
248 HZ1 LYS 16 HZ1 LYS 16 9.512 -0.559 8.793
249 HZ2 LYS 16 HZ2 LYS 16 9.996 -1.636 9.936
250 HZ3 LYS 16 HZ3 LYS 16 10.440 -0.057 10.062
251 HN1 NH2 17 H2 NH2 17 8.528 -4.809 2.036
252 HN2 NH2 17 H1 NH2 17 7.729 -3.586 3.003
Start of MODEL 18
1 H1 ACE 0 H1 ACE 0 -11.851 -3.232 -3.847
2 H2 ACE 0 H2 ACE 0 -12.372 -4.937 -3.908
3 H3 ACE 0 H3 ACE 0 -11.557 -4.212 -5.302
4 H ASP 1 H ASP 1 -14.346 -3.300 -3.174
5 HA ASP 1 HA ASP 1 -15.981 -2.825 -5.613
6 HB2 ASP 1 HB2 ASP 1 -16.352 -5.024 -4.358
7 HB3 ASP 1 HB1 ASP 1 -16.974 -4.039 -3.023
8 H ALA 2 H ALA 2 -17.749 -1.377 -5.341
9 HA ALA 2 HA ALA 2 -16.882 1.077 -4.913
10 HB1 ALA 2 HB1 ALA 2 -19.238 1.833 -4.998
11 HB2 ALA 2 HB2 ALA 2 -18.902 0.522 -6.141
12 HB3 ALA 2 HB3 ALA 2 -19.779 0.182 -4.637
13 H GLU 3 H GLU 3 -18.985 -0.499 -2.477
14 HA GLU 3 HA GLU 3 -19.271 1.660 -0.756
15 HB2 GLU 3 HB2 GLU 3 -20.141 0.013 0.800
16 HB3 GLU 3 HB1 GLU 3 -20.634 -0.404 -0.842
17 HG2 GLU 3 HG2 GLU 3 -18.622 -1.990 -0.915
18 HG3 GLU 3 HG1 GLU 3 -18.400 -1.664 0.818
19 H PHE 4 H PHE 4 -16.397 -0.278 -1.044
20 HA PHE 4 HA PHE 4 -15.275 1.182 1.283
21 HB2 PHE 4 HB2 PHE 4 -13.976 -0.717 1.877
22 HB3 PHE 4 HB1 PHE 4 -15.675 -1.172 1.856
23 HD1 PHE 4 HD2 PHE 4 -12.459 -1.416 0.025
24 HD2 PHE 4 HD1 PHE 4 -16.511 -2.802 0.291
25 HE1 PHE 4 HE2 PHE 4 -11.897 -3.338 -1.425
26 HE2 PHE 4 HE1 PHE 4 -15.934 -4.779 -1.107
27 HZ PHE 4 HZ PHE 4 -13.625 -5.065 -1.945
28 H ARG 5 H ARG 5 -15.182 0.651 -2.061
29 HA ARG 5 HA ARG 5 -12.506 1.830 -2.304
30 HB2 ARG 5 HB2 ARG 5 -14.680 1.157 -4.312
31 HB3 ARG 5 HB1 ARG 5 -13.231 2.061 -4.731
32 HG2 ARG 5 HG2 ARG 5 -13.362 -0.804 -3.734
33 HG3 ARG 5 HG1 ARG 5 -12.859 -0.232 -5.322
34 HD2 ARG 5 HD2 ARG 5 -11.382 0.005 -2.697
35 HD3 ARG 5 HD1 ARG 5 -10.903 -0.869 -4.154
36 HE ARG 5 HE ARG 5 -11.272 2.014 -4.502
37 HH11 ARG 5 1HH1 ARG 5 -8.823 -0.473 -3.752
38 HH12 ARG 5 1HH2 ARG 5 -7.512 0.540 -4.312
39 HH21 ARG 5 2HH2 ARG 5 -9.560 3.225 -5.237
40 HH22 ARG 5 2HH1 ARG 5 -7.929 2.600 -5.166
41 H ARG 6 H ARG 6 -13.737 3.139 -0.455
42 HA ARG 6 HA ARG 6 -15.332 5.387 -1.425
43 HB2 ARG 6 HB2 ARG 6 -14.404 4.449 1.305
44 HB3 ARG 6 HB1 ARG 6 -15.460 5.847 1.053
45 HG2 ARG 6 HG2 ARG 6 -16.156 3.022 0.165
46 HG3 ARG 6 HG1 ARG 6 -16.484 3.648 1.774
47 HD2 ARG 6 HD2 ARG 6 -18.497 3.959 0.848
48 HD3 ARG 6 HD1 ARG 6 -17.791 5.545 0.538
49 HE ARG 6 HE ARG 6 -17.367 3.694 -1.651
50 HH11 ARG 6 2HH1 ARG 6 -19.978 5.557 -0.102
51 HH12 ARG 6 2HH2 ARG 6 -20.995 5.500 -1.521
52 HH21 ARG 6 1HH2 ARG 6 -18.714 3.704 -3.486
53 HH22 ARG 6 1HH1 ARG 6 -20.288 4.458 -3.416
54 H ASP 7 H ASP 7 -14.728 7.574 -0.744
55 HA ASP 7 HA ASP 7 -11.963 8.220 -1.227
56 HB2 ASP 7 HB2 ASP 7 -12.726 10.465 -1.004
57 HB3 ASP 7 HB1 ASP 7 -13.860 9.558 -2.002
58 H SER 8 H SER 8 -13.836 7.712 1.694
59 HA SER 8 HA SER 8 -12.561 9.522 3.328
60 HB2 SER 8 HB2 SER 8 -14.024 6.974 4.082
61 HB3 SER 8 HB1 SER 8 -13.622 8.283 5.211
62 HG SER 8 HG SER 8 -15.711 8.512 4.408
63 H GLY 9 H GLY 9 -10.693 7.054 2.105
64 HA2 GLY 9 HA2 GLY 9 -9.069 6.843 4.600
65 HA3 GLY 9 HA1 GLY 9 -9.291 5.535 3.445
66 H TYR 10 H TYR 10 -6.625 6.873 1.456
67 HA TYR 10 HA TYR 10 -7.352 4.676 3.221
68 HB2 TYR 10 HB2 TYR 10 -8.663 5.244 0.687
69 HB3 TYR 10 HB1 TYR 10 -7.648 3.863 0.451
70 HD1 TYR 10 HD1 TYR 10 -7.844 2.219 2.851
71 HD2 TYR 10 HD2 TYR 10 -10.820 4.705 1.021
72 HE1 TYR 10 HE1 TYR 10 -9.591 0.680 3.629
73 HE2 TYR 10 HE2 TYR 10 -12.596 3.170 1.800
74 HH TYR 10 HH TYR 10 -11.857 0.190 3.655
75 H GLU 11 H GLU 11 -6.127 2.882 2.944
76 HA GLU 11 HA GLU 11 -5.036 2.560 0.336
77 HB2 GLU 11 HB2 GLU 11 -3.019 3.136 1.766
78 HB3 GLU 11 HB1 GLU 11 -3.366 1.688 2.716
79 HG2 GLU 11 HG2 GLU 11 -3.337 0.448 0.426
80 HG3 GLU 11 HG1 GLU 11 -2.559 1.908 -0.210
81 H VAL 12 H VAL 12 -6.709 1.256 -0.098
82 HA VAL 12 HA VAL 12 -8.232 -0.266 1.675
83 HB VAL 12 HB VAL 12 -7.867 -0.418 -1.340
84 HG11 VAL 12 HG11 VAL 12 -8.853 -2.550 -0.674
85 HG12 VAL 12 HG12 VAL 12 -10.021 -1.713 0.376
86 HG13 VAL 12 HG13 VAL 12 -10.110 -1.537 -1.386
87 HG21 VAL 12 HG21 VAL 12 -10.128 0.780 0.307
88 HG22 VAL 12 HG22 VAL 12 -8.790 1.731 -0.364
89 HG23 VAL 12 HG23 VAL 12 -9.895 0.898 -1.447
90 H HIS 13 H HIS 13 -5.241 -1.051 0.033
91 HA HIS 13 HA HIS 13 -5.409 -3.809 -0.003
92 HB2 HIS 13 HB2 HIS 13 -3.663 -2.599 -1.204
93 HB3 HIS 13 HB1 HIS 13 -3.030 -1.936 0.303
94 HD1 HIS 13 HD1 HIS 13 -3.501 -5.492 -1.191
95 HD2 HIS 13 HD2 HIS 13 -1.052 -3.244 1.369
96 HE1 HIS 13 HE1 HIS 13 -1.648 -7.055 -0.401
97 H HIS 14 H HIS 14 -4.381 -1.656 2.754
98 HA HIS 14 HA HIS 14 -3.665 -4.044 4.292
99 HB2 HIS 14 HB2 HIS 14 -3.768 -1.125 5.076
100 HB3 HIS 14 HB1 HIS 14 -3.285 -2.450 6.144
101 HD1 HIS 14 HD1 HIS 14 -1.093 -3.975 5.121
102 HD2 HIS 14 HD2 HIS 14 -1.907 -0.175 3.574
103 HE1 HIS 14 HE1 HIS 14 0.996 -3.260 3.837
104 H GLN 15 H GLN 15 -6.462 -1.787 4.181
105 HA GLN 15 HA GLN 15 -7.634 -2.828 6.557
106 HB2 GLN 15 HB2 GLN 15 -8.886 -1.381 4.177
107 HB3 GLN 15 HB1 GLN 15 -9.686 -1.715 5.716
108 HG2 GLN 15 HG2 GLN 15 -7.295 0.094 5.282
109 HG3 GLN 15 HG1 GLN 15 -8.923 0.570 5.786
110 HE21 GLN 15 HE21 GLN 15 -9.688 -0.152 7.963
111 HE22 GLN 15 HE22 GLN 15 -8.504 -0.508 9.202
112 H LYS 16 H LYS 16 -7.963 -3.775 3.156
113 HA LYS 16 HA LYS 16 -9.995 -5.782 3.937
114 HB2 LYS 16 HB2 LYS 16 -9.118 -4.832 1.190
115 HB3 LYS 16 HB1 LYS 16 -10.450 -5.933 1.550
116 HG2 LYS 16 HG2 LYS 16 -10.278 -2.994 2.325
117 HG3 LYS 16 HG1 LYS 16 -11.354 -3.747 1.155
118 HD2 LYS 16 HD2 LYS 16 -12.360 -5.082 3.079
119 HD3 LYS 16 HD1 LYS 16 -11.405 -4.075 4.185
120 HE2 LYS 16 HE2 LYS 16 -12.448 -2.045 3.196
121 HE3 LYS 16 HE1 LYS 16 -13.475 -3.099 2.202
122 HZ1 LYS 16 HZ1 LYS 16 -14.553 -2.376 4.221
123 HZ2 LYS 16 HZ2 LYS 16 -14.389 -4.016 4.186
124 HZ3 LYS 16 HZ3 LYS 16 -13.395 -3.106 5.131
125 HN1 NH2 17 H2 NH2 17 -6.428 -7.422 3.601
126 HN2 NH2 17 H1 NH2 17 -6.730 -5.767 4.084
127 H1 ACE 0 H1 ACE 0 8.265 1.748 -5.905
128 H2 ACE 0 H2 ACE 0 7.681 3.398 -5.592
129 H3 ACE 0 H3 ACE 0 7.250 2.572 -7.103
130 H ASP 1 H ASP 1 9.529 4.640 -5.607
131 HA ASP 1 HA ASP 1 10.853 5.214 -8.052
132 HB2 ASP 1 HB2 ASP 1 11.759 5.859 -5.226
133 HB3 ASP 1 HB1 ASP 1 12.265 6.675 -6.703
134 H ALA 2 H ALA 2 12.955 4.842 -8.722
135 HA ALA 2 HA ALA 2 13.805 2.219 -8.529
136 HB1 ALA 2 HB1 ALA 2 15.768 2.990 -9.800
137 HB2 ALA 2 HB2 ALA 2 14.282 3.756 -10.403
138 HB3 ALA 2 HB3 ALA 2 15.399 4.675 -9.377
139 H GLU 3 H GLU 3 15.131 5.061 -6.840
140 HA GLU 3 HA GLU 3 17.305 3.898 -5.526
141 HB2 GLU 3 HB2 GLU 3 17.175 5.891 -4.119
142 HB3 GLU 3 HB1 GLU 3 16.857 6.297 -5.805
143 HG2 GLU 3 HG2 GLU 3 14.330 6.078 -5.186
144 HG3 GLU 3 HG1 GLU 3 14.895 6.087 -3.509
145 H PHE 4 H PHE 4 13.910 3.424 -4.800
146 HA PHE 4 HA PHE 4 14.652 2.072 -2.239
147 HB2 PHE 4 HB2 PHE 4 12.025 3.128 -3.263
148 HB3 PHE 4 HB1 PHE 4 12.243 2.311 -1.718
149 HD1 PHE 4 HD1 PHE 4 14.351 3.417 -0.291
150 HD2 PHE 4 HD2 PHE 4 11.881 5.403 -3.187
151 HE1 PHE 4 HE1 PHE 4 14.852 5.606 0.776
152 HE2 PHE 4 HE2 PHE 4 12.479 7.593 -2.209
153 HZ PHE 4 HZ PHE 4 13.891 7.699 -0.172
154 H ARG 5 H ARG 5 13.581 1.444 -5.495
155 HA ARG 5 HA ARG 5 12.590 -1.251 -4.884
156 HB2 ARG 5 HB2 ARG 5 13.256 0.199 -7.469
157 HB3 ARG 5 HB1 ARG 5 12.683 -1.465 -7.397
158 HG2 ARG 5 HG2 ARG 5 11.138 1.004 -6.564
159 HG3 ARG 5 HG1 ARG 5 10.866 0.005 -7.981
160 HD2 ARG 5 HD2 ARG 5 10.439 -0.774 -5.081
161 HD3 ARG 5 HD1 ARG 5 9.187 -0.430 -6.268
162 HE ARG 5 HE ARG 5 11.118 -2.708 -6.449
163 HH11 ARG 5 2HH1 ARG 5 7.721 -1.631 -6.681
164 HH12 ARG 5 2HH2 ARG 5 7.123 -3.272 -6.734
165 HH21 ARG 5 1HH1 ARG 5 10.266 -4.776 -6.491
166 HH22 ARG 5 1HH2 ARG 5 8.539 -5.017 -6.620
167 H ARG 6 H ARG 6 14.796 -1.107 -3.532
168 HA ARG 6 HA ARG 6 17.198 -1.685 -5.050
169 HB2 ARG 6 HB2 ARG 6 16.587 -1.439 -2.076
170 HB3 ARG 6 HB1 ARG 6 18.214 -1.616 -2.738
171 HG2 ARG 6 HG2 ARG 6 16.321 0.676 -3.363
172 HG3 ARG 6 HG1 ARG 6 17.593 0.720 -2.159
173 HD2 ARG 6 HD2 ARG 6 18.693 1.712 -3.936
174 HD3 ARG 6 HD1 ARG 6 19.193 0.033 -4.139
175 HE ARG 6 HE ARG 6 16.848 1.188 -5.586
176 HH11 ARG 6 2HH1 ARG 6 20.052 -0.373 -5.883
177 HH12 ARG 6 2HH2 ARG 6 19.848 -0.617 -7.603
178 HH21 ARG 6 1HH2 ARG 6 16.679 0.829 -7.785
179 HH22 ARG 6 1HH1 ARG 6 17.972 0.042 -8.660
180 H ASP 7 H ASP 7 14.731 -3.676 -3.790
181 HA ASP 7 HA ASP 7 16.293 -6.121 -3.723
182 HB2 ASP 7 HB2 ASP 7 17.092 -4.882 -1.715
183 HB3 ASP 7 HB1 ASP 7 15.424 -4.742 -1.144
184 H SER 8 H SER 8 14.932 -7.945 -2.799
185 HA SER 8 HA SER 8 12.400 -7.977 -3.966
186 HB2 SER 8 HB2 SER 8 13.449 -9.691 -1.693
187 HB3 SER 8 HB1 SER 8 11.993 -10.032 -2.642
188 HG SER 8 HG SER 8 13.502 -11.170 -3.630
189 H GLY 9 H GLY 9 10.406 -7.280 -3.293
190 HA2 GLY 9 HA2 GLY 9 9.585 -7.103 -0.539
191 HA3 GLY 9 HA1 GLY 9 9.907 -5.540 -1.285
192 H TYR 10 H TYR 10 6.816 -5.716 -3.121
193 HA TYR 10 HA TYR 10 8.068 -4.375 -0.880
194 HB2 TYR 10 HB2 TYR 10 9.137 -4.136 -3.546
195 HB3 TYR 10 HB1 TYR 10 8.237 -2.684 -3.256
196 HD1 TYR 10 HD1 TYR 10 8.721 -2.090 -0.382
197 HD2 TYR 10 HD2 TYR 10 11.352 -3.595 -3.420
198 HE1 TYR 10 HE1 TYR 10 10.642 -1.247 0.892
199 HE2 TYR 10 HE2 TYR 10 13.302 -2.743 -2.160
200 HH TYR 10 HH TYR 10 12.935 -1.029 0.976
201 H GLU 11 H GLU 11 7.012 -2.339 -0.463
202 HA GLU 11 HA GLU 11 5.016 -1.458 -2.372
203 HB2 GLU 11 HB2 GLU 11 3.793 -2.852 -0.611
204 HB3 GLU 11 HB1 GLU 11 4.290 -1.639 0.574
205 HG2 GLU 11 HG2 GLU 11 3.274 0.009 -1.326
206 HG3 GLU 11 HG1 GLU 11 2.366 -1.450 -1.752
207 H VAL 12 H VAL 12 7.016 -0.274 -2.667
208 HA VAL 12 HA VAL 12 8.554 0.959 -0.839
209 HB VAL 12 HB VAL 12 8.122 1.282 -3.759
210 HG11 VAL 12 HG11 VAL 12 9.946 3.159 -2.229
211 HG12 VAL 12 HG12 VAL 12 9.931 2.916 -3.992
212 HG13 VAL 12 HG13 VAL 12 8.529 3.629 -3.200
213 HG21 VAL 12 HG21 VAL 12 10.607 0.754 -3.669
214 HG22 VAL 12 HG22 VAL 12 10.459 0.615 -1.914
215 HG23 VAL 12 HG23 VAL 12 9.543 -0.487 -2.975
216 H HIS 13 H HIS 13 5.413 2.215 -1.761
217 HA HIS 13 HA HIS 13 5.936 4.914 -1.116
218 HB2 HIS 13 HB2 HIS 13 3.432 3.199 -1.001
219 HB3 HIS 13 HB1 HIS 13 3.414 4.919 -0.588
220 HD1 HIS 13 HD1 HIS 13 4.329 6.595 -2.660
221 HD2 HIS 13 HD2 HIS 13 3.132 2.677 -3.572
222 HE1 HIS 13 HE1 HIS 13 3.840 6.547 -5.159
223 H HIS 14 H HIS 14 5.835 2.138 1.062
224 HA HIS 14 HA HIS 14 5.591 3.909 3.437
225 HB2 HIS 14 HB2 HIS 14 5.965 0.910 3.144
226 HB3 HIS 14 HB1 HIS 14 5.882 1.773 4.680
227 HD1 HIS 14 HD1 HIS 14 3.442 3.248 4.964
228 HD2 HIS 14 HD2 HIS 14 3.703 0.064 2.248
229 HE1 HIS 14 HE1 HIS 14 1.054 2.559 4.427
230 H GLN 15 H GLN 15 8.082 2.176 1.557
231 HA GLN 15 HA GLN 15 10.192 2.414 3.448
232 HB2 GLN 15 HB2 GLN 15 10.287 0.782 1.775
233 HB3 GLN 15 HB1 GLN 15 9.916 1.929 0.499
234 HG2 GLN 15 HG2 GLN 15 12.158 1.241 0.271
235 HG3 GLN 15 HG1 GLN 15 12.128 2.942 0.732
236 HE21 GLN 15 HE22 GLN 15 12.923 3.532 2.873
237 HE22 GLN 15 HE21 GLN 15 13.885 2.400 3.803
238 H LYS 16 H LYS 16 9.049 4.387 0.749
239 HA LYS 16 HA LYS 16 11.131 6.014 0.208
240 HB2 LYS 16 HB2 LYS 16 9.073 5.771 -1.099
241 HB3 LYS 16 HB1 LYS 16 8.158 6.636 0.146
242 HG2 LYS 16 HG2 LYS 16 9.597 8.659 -0.321
243 HG3 LYS 16 HG1 LYS 16 10.337 7.762 -1.660
244 HD2 LYS 16 HD2 LYS 16 8.147 7.565 -2.754
245 HD3 LYS 16 HD1 LYS 16 7.370 8.303 -1.347
246 HE2 LYS 16 HE2 LYS 16 7.541 10.030 -2.951
247 HE3 LYS 16 HE1 LYS 16 8.775 10.366 -1.722
248 HZ1 LYS 16 HZ1 LYS 16 9.584 10.620 -3.965
249 HZ2 LYS 16 HZ2 LYS 16 10.399 9.422 -3.183
250 HZ3 LYS 16 HZ3 LYS 16 9.252 9.043 -4.299
251 HN1 NH2 17 H2 NH2 17 11.555 8.806 2.315
252 HN2 NH2 17 H1 NH2 17 12.063 7.930 0.886
Start of MODEL 19
1 H1 ACE 0 H1 ACE 0 -14.133 -10.013 2.139
2 H2 ACE 0 H2 ACE 0 -14.852 -9.363 3.627
3 H3 ACE 0 H3 ACE 0 -15.721 -9.228 2.082
4 H ASP 1 H ASP 1 -14.154 -8.202 0.286
5 HA ASP 1 HA ASP 1 -12.358 -6.100 1.160
6 HB2 ASP 1 HB2 ASP 1 -13.639 -6.919 -1.470
7 HB3 ASP 1 HB1 ASP 1 -12.807 -5.371 -1.302
8 H ALA 2 H ALA 2 -15.803 -6.304 0.248
9 HA ALA 2 HA ALA 2 -16.087 -3.784 -0.801
10 HB1 ALA 2 HB1 ALA 2 -18.485 -4.171 -0.621
11 HB2 ALA 2 HB2 ALA 2 -17.665 -5.684 -1.056
12 HB3 ALA 2 HB3 ALA 2 -18.219 -5.418 0.611
13 H GLU 3 H GLU 3 -16.598 -4.682 2.603
14 HA GLU 3 HA GLU 3 -17.556 -2.212 3.568
15 HB2 GLU 3 HB2 GLU 3 -16.675 -3.059 5.740
16 HB3 GLU 3 HB1 GLU 3 -17.703 -4.188 4.881
17 HG2 GLU 3 HG2 GLU 3 -15.588 -5.317 4.007
18 HG3 GLU 3 HG1 GLU 3 -14.650 -4.211 5.008
19 H PHE 4 H PHE 4 -14.305 -3.049 2.539
20 HA PHE 4 HA PHE 4 -13.171 -0.614 3.784
21 HB2 PHE 4 HB2 PHE 4 -11.767 -2.739 2.161
22 HB3 PHE 4 HB1 PHE 4 -11.041 -1.542 3.229
23 HD1 PHE 4 HD1 PHE 4 -12.686 -1.794 5.686
24 HD2 PHE 4 HD2 PHE 4 -11.201 -4.814 3.005
25 HE1 PHE 4 HE1 PHE 4 -12.663 -3.446 7.552
26 HE2 PHE 4 HE2 PHE 4 -11.186 -6.461 4.861
27 HZ PHE 4 HZ PHE 4 -11.903 -5.767 7.141
28 H ARG 5 H ARG 5 -14.401 -1.727 0.714
29 HA ARG 5 HA ARG 5 -12.884 0.075 -0.959
30 HB2 ARG 5 HB2 ARG 5 -15.484 -1.433 -1.410
31 HB3 ARG 5 HB1 ARG 5 -14.603 -0.564 -2.655
32 HG2 ARG 5 HG2 ARG 5 -13.791 -3.088 -1.226
33 HG3 ARG 5 HG1 ARG 5 -14.017 -2.830 -2.935
34 HD2 ARG 5 HD2 ARG 5 -11.735 -1.758 -1.233
35 HD3 ARG 5 HD1 ARG 5 -11.651 -3.068 -2.419
36 HE ARG 5 HE ARG 5 -12.662 -0.559 -3.488
37 HH11 ARG 5 2HH1 ARG 5 -9.658 -2.341 -2.826
38 HH12 ARG 5 2HH2 ARG 5 -8.787 -1.522 -4.098
39 HH21 ARG 5 1HH1 ARG 5 -11.488 0.437 -5.132
40 HH22 ARG 5 1HH2 ARG 5 -9.810 0.027 -5.393
41 H ARG 6 H ARG 6 -14.300 1.205 1.457
42 HA ARG 6 HA ARG 6 -16.228 3.114 0.525
43 HB2 ARG 6 HB2 ARG 6 -14.504 3.170 3.023
44 HB3 ARG 6 HB1 ARG 6 -16.005 4.067 2.745
45 HG2 ARG 6 HG2 ARG 6 -15.640 1.091 3.060
46 HG3 ARG 6 HG1 ARG 6 -16.404 2.184 4.214
47 HD2 ARG 6 HD2 ARG 6 -18.259 1.226 3.275
48 HD3 ARG 6 HD1 ARG 6 -18.078 2.637 2.233
49 HE ARG 6 HE ARG 6 -17.134 -0.156 1.636
50 HH11 ARG 6 2HH1 ARG 6 -18.687 2.833 0.469
51 HH12 ARG 6 2HH2 ARG 6 -18.956 2.171 -1.125
52 HH21 ARG 6 1HH2 ARG 6 -17.539 -0.944 -0.422
53 HH22 ARG 6 1HH1 ARG 6 -18.317 0.056 -1.623
54 H ASP 7 H ASP 7 -15.835 5.419 0.564
55 HA ASP 7 HA ASP 7 -13.415 6.346 -0.693
56 HB2 ASP 7 HB2 ASP 7 -14.526 8.485 -0.594
57 HB3 ASP 7 HB1 ASP 7 -15.684 7.256 -1.095
58 H SER 8 H SER 8 -14.536 6.103 2.614
59 HA SER 8 HA SER 8 -12.984 8.186 3.710
60 HB2 SER 8 HB2 SER 8 -14.423 5.853 5.011
61 HB3 SER 8 HB1 SER 8 -13.815 7.292 5.859
62 HG SER 8 HG SER 8 -16.075 7.335 5.194
63 H GLY 9 H GLY 9 -10.873 7.148 2.499
64 HA2 GLY 9 HA2 GLY 9 -9.101 6.819 4.665
65 HA3 GLY 9 HA1 GLY 9 -9.274 5.281 3.846
66 H TYR 10 H TYR 10 -7.273 6.496 1.068
67 HA TYR 10 HA TYR 10 -7.371 4.498 3.127
68 HB2 TYR 10 HB2 TYR 10 -9.480 4.647 1.210
69 HB3 TYR 10 HB1 TYR 10 -8.460 3.344 0.676
70 HD1 TYR 10 HD1 TYR 10 -7.522 2.130 3.248
71 HD2 TYR 10 HD2 TYR 10 -11.347 3.787 2.170
72 HE1 TYR 10 HE1 TYR 10 -8.581 0.777 4.996
73 HE2 TYR 10 HE2 TYR 10 -12.434 2.388 3.890
74 HH TYR 10 HH TYR 10 -12.125 0.845 5.565
75 H GLU 11 H GLU 11 -5.911 2.907 2.803
76 HA GLU 11 HA GLU 11 -5.250 2.256 0.041
77 HB2 GLU 11 HB2 GLU 11 -3.247 3.409 1.145
78 HB3 GLU 11 HB1 GLU 11 -3.168 2.027 2.234
79 HG2 GLU 11 HG2 GLU 11 -3.186 0.593 0.038
80 HG3 GLU 11 HG1 GLU 11 -2.807 2.117 -0.785
81 H VAL 12 H VAL 12 -6.916 0.785 0.226
82 HA VAL 12 HA VAL 12 -7.687 -0.727 2.386
83 HB VAL 12 HB VAL 12 -8.154 -1.036 -0.595
84 HG11 VAL 12 HG11 VAL 12 -8.657 -3.236 0.270
85 HG12 VAL 12 HG12 VAL 12 -9.470 -2.557 1.690
86 HG13 VAL 12 HG13 VAL 12 -10.187 -2.400 0.073
87 HG21 VAL 12 HG21 VAL 12 -10.332 -0.038 0.006
88 HG22 VAL 12 HG22 VAL 12 -9.822 0.031 1.721
89 HG23 VAL 12 HG23 VAL 12 -9.012 1.022 0.493
90 H HIS 13 H HIS 13 -5.009 -1.459 0.232
91 HA HIS 13 HA HIS 13 -5.066 -4.244 0.425
92 HB2 HIS 13 HB2 HIS 13 -3.592 -2.824 -1.073
93 HB3 HIS 13 HB1 HIS 13 -2.571 -2.481 0.320
94 HD1 HIS 13 HD1 HIS 13 -1.799 -5.073 1.539
95 HD2 HIS 13 HD2 HIS 13 -2.760 -4.805 -2.531
96 HE1 HIS 13 HE1 HIS 13 -0.898 -7.192 0.449
97 H HIS 14 H HIS 14 -3.755 -1.793 2.661
98 HA HIS 14 HA HIS 14 -2.593 -3.742 4.486
99 HB2 HIS 14 HB2 HIS 14 -3.289 -0.793 4.822
100 HB3 HIS 14 HB1 HIS 14 -2.383 -1.769 5.983
101 HD1 HIS 14 HD1 HIS 14 -0.312 -3.237 4.270
102 HD2 HIS 14 HD2 HIS 14 -1.615 0.666 3.485
103 HE1 HIS 14 HE1 HIS 14 1.490 -2.145 2.827
104 H GLN 15 H GLN 15 -5.820 -2.306 4.053
105 HA GLN 15 HA GLN 15 -6.699 -2.785 6.694
106 HB2 GLN 15 HB2 GLN 15 -7.613 -1.235 4.822
107 HB3 GLN 15 HB1 GLN 15 -8.403 -2.681 4.203
108 HG2 GLN 15 HG2 GLN 15 -9.970 -1.511 5.503
109 HG3 GLN 15 HG1 GLN 15 -9.555 -2.968 6.386
110 HE21 GLN 15 HE21 GLN 15 -10.821 -0.920 7.761
111 HE22 GLN 15 HE22 GLN 15 -9.686 -0.119 8.824
112 H LYS 16 H LYS 16 -6.862 -4.680 3.688
113 HA LYS 16 HA LYS 16 -8.573 -6.734 4.574
114 HB2 LYS 16 HB2 LYS 16 -6.419 -6.604 2.432
115 HB3 LYS 16 HB1 LYS 16 -7.536 -7.963 2.605
116 HG2 LYS 16 HG2 LYS 16 -9.456 -6.604 2.121
117 HG3 LYS 16 HG1 LYS 16 -8.535 -5.106 2.258
118 HD2 LYS 16 HD2 LYS 16 -8.906 -5.600 -0.075
119 HD3 LYS 16 HD1 LYS 16 -7.176 -5.733 0.286
120 HE2 LYS 16 HE2 LYS 16 -7.321 -8.166 0.359
121 HE3 LYS 16 HE1 LYS 16 -9.087 -8.100 0.221
122 HZ1 LYS 16 HZ1 LYS 16 -8.067 -8.594 -1.866
123 HZ2 LYS 16 HZ2 LYS 16 -8.827 -7.138 -1.943
124 HZ3 LYS 16 HZ3 LYS 16 -7.184 -7.207 -1.827
125 HN1 NH2 17 H2 NH2 17 -6.659 -9.386 5.980
126 HN2 NH2 17 H1 NH2 17 -8.189 -8.897 5.286
127 H1 ACE 0 H1 ACE 0 20.651 5.231 -1.553
128 H2 ACE 0 H2 ACE 0 21.361 4.509 -3.016
129 H3 ACE 0 H3 ACE 0 20.175 5.826 -3.152
130 H ASP 1 H ASP 1 17.959 5.372 -2.892
131 HA ASP 1 HA ASP 1 16.861 3.169 -1.582
132 HB2 ASP 1 HB2 ASP 1 14.744 3.954 -2.538
133 HB3 ASP 1 HB1 ASP 1 15.763 5.287 -1.980
134 H ALA 2 H ALA 2 18.266 3.124 -4.590
135 HA ALA 2 HA ALA 2 17.240 1.049 -6.127
136 HB1 ALA 2 HB1 ALA 2 19.319 2.252 -6.593
137 HB2 ALA 2 HB2 ALA 2 20.039 1.660 -5.085
138 HB3 ALA 2 HB3 ALA 2 19.693 0.521 -6.393
139 H GLU 3 H GLU 3 18.960 0.882 -2.981
140 HA GLU 3 HA GLU 3 19.084 -1.906 -2.645
141 HB2 GLU 3 HB2 GLU 3 19.531 -1.378 -0.347
142 HB3 GLU 3 HB1 GLU 3 20.269 -0.110 -1.339
143 HG2 GLU 3 HG2 GLU 3 18.058 1.208 -0.967
144 HG3 GLU 3 HG1 GLU 3 17.706 0.016 0.294
145 H PHE 4 H PHE 4 16.274 0.243 -2.281
146 HA PHE 4 HA PHE 4 14.721 -2.005 -1.110
147 HB2 PHE 4 HB2 PHE 4 13.832 0.840 -1.629
148 HB3 PHE 4 HB1 PHE 4 13.049 -0.367 -0.611
149 HD1 PHE 4 HD2 PHE 4 14.856 -1.432 1.217
150 HD2 PHE 4 HD1 PHE 4 14.952 2.507 -0.504
151 HE1 PHE 4 HE2 PHE 4 16.066 -0.587 3.217
152 HE2 PHE 4 HE1 PHE 4 16.198 3.340 1.472
153 HZ PHE 4 HZ PHE 4 16.691 1.811 3.367
154 H ARG 5 H ARG 5 15.365 -0.541 -4.179
155 HA ARG 5 HA ARG 5 12.821 -1.288 -5.357
156 HB2 ARG 5 HB2 ARG 5 15.434 -0.452 -6.642
157 HB3 ARG 5 HB1 ARG 5 13.891 -0.659 -7.467
158 HG2 ARG 5 HG2 ARG 5 14.753 1.548 -5.646
159 HG3 ARG 5 HG1 ARG 5 13.981 1.622 -7.206
160 HD2 ARG 5 HD2 ARG 5 12.633 0.912 -4.566
161 HD3 ARG 5 HD1 ARG 5 12.466 2.405 -5.486
162 HE ARG 5 HE ARG 5 11.770 -0.069 -6.900
163 HH11 ARG 5 2HH2 ARG 5 10.488 2.735 -5.116
164 HH12 ARG 5 2HH1 ARG 5 8.850 2.421 -5.645
165 HH21 ARG 5 1HH1 ARG 5 9.672 -0.420 -7.529
166 HH22 ARG 5 1HH2 ARG 5 8.385 0.638 -6.996
167 H ARG 6 H ARG 6 14.322 -3.356 -3.889
168 HA ARG 6 HA ARG 6 15.185 -5.361 -5.744
169 HB2 ARG 6 HB2 ARG 6 14.240 -5.592 -2.867
170 HB3 ARG 6 HB1 ARG 6 15.181 -6.800 -3.748
171 HG2 ARG 6 HG2 ARG 6 16.059 -4.021 -2.948
172 HG3 ARG 6 HG1 ARG 6 16.560 -5.523 -2.182
173 HD2 ARG 6 HD2 ARG 6 18.399 -5.159 -3.478
174 HD3 ARG 6 HD1 ARG 6 17.431 -6.091 -4.616
175 HE ARG 6 HE ARG 6 17.586 -3.097 -4.560
176 HH11 ARG 6 2HH1 ARG 6 17.510 -6.070 -6.531
177 HH12 ARG 6 2HH2 ARG 6 17.537 -5.174 -8.033
178 HH21 ARG 6 1HH2 ARG 6 17.661 -2.028 -6.556
179 HH22 ARG 6 1HH1 ARG 6 17.619 -2.936 -8.050
180 H ASP 7 H ASP 7 14.069 -7.378 -6.143
181 HA ASP 7 HA ASP 7 11.258 -7.188 -6.675
182 HB2 ASP 7 HB2 ASP 7 13.064 -8.558 -7.847
183 HB3 ASP 7 HB1 ASP 7 12.997 -9.673 -6.487
184 H SER 8 H SER 8 12.981 -7.830 -3.788
185 HA SER 8 HA SER 8 11.787 -10.003 -2.726
186 HB2 SER 8 HB2 SER 8 13.072 -7.595 -1.392
187 HB3 SER 8 HB1 SER 8 12.726 -9.107 -0.530
188 HG SER 8 HG SER 8 14.873 -8.885 -1.481
189 H GLY 9 H GLY 9 10.020 -7.015 -2.911
190 HA2 GLY 9 HA2 GLY 9 8.225 -7.851 -0.684
191 HA3 GLY 9 HA1 GLY 9 8.777 -6.191 -0.903
192 H TYR 10 H TYR 10 6.225 -5.704 -3.394
193 HA TYR 10 HA TYR 10 7.272 -4.727 -0.873
194 HB2 TYR 10 HB2 TYR 10 8.750 -4.624 -3.376
195 HB3 TYR 10 HB1 TYR 10 8.157 -3.028 -3.065
196 HD1 TYR 10 HD1 TYR 10 8.388 -2.503 -0.254
197 HD2 TYR 10 HD2 TYR 10 10.913 -4.919 -2.756
198 HE1 TYR 10 HE1 TYR 10 10.253 -2.139 1.300
199 HE2 TYR 10 HE2 TYR 10 12.821 -4.449 -1.285
200 HH TYR 10 HH TYR 10 12.517 -2.441 1.679
201 H GLU 11 H GLU 11 6.532 -2.761 -0.345
202 HA GLU 11 HA GLU 11 5.443 -1.054 -2.431
203 HB2 GLU 11 HB2 GLU 11 3.487 -1.902 -1.154
204 HB3 GLU 11 HB1 GLU 11 4.256 -1.355 0.343
205 HG2 GLU 11 HG2 GLU 11 4.294 1.004 -0.695
206 HG3 GLU 11 HG1 GLU 11 3.286 0.356 -1.996
207 H VAL 12 H VAL 12 7.438 -0.108 -2.529
208 HA VAL 12 HA VAL 12 9.219 0.200 -0.383
209 HB VAL 12 HB VAL 12 9.160 1.340 -3.167
210 HG11 VAL 12 HG11 VAL 12 10.534 2.855 -1.878
211 HG12 VAL 12 HG12 VAL 12 11.351 1.511 -1.048
212 HG13 VAL 12 HG13 VAL 12 11.619 1.799 -2.780
213 HG21 VAL 12 HG21 VAL 12 10.925 -0.348 -3.526
214 HG22 VAL 12 HG22 VAL 12 10.782 -0.875 -1.831
215 HG23 VAL 12 HG23 VAL 12 9.436 -1.114 -2.972
216 H HIS 13 H HIS 13 6.833 2.469 -1.797
217 HA HIS 13 HA HIS 13 8.184 4.749 -0.952
218 HB2 HIS 13 HB2 HIS 13 6.454 5.997 -1.829
219 HB3 HIS 13 HB1 HIS 13 6.360 4.506 -2.759
220 HD1 HIS 13 HD1 HIS 13 4.035 3.243 -2.615
221 HD2 HIS 13 HD2 HIS 13 4.522 6.405 0.103
222 HE1 HIS 13 HE1 HIS 13 1.751 3.674 -1.568
223 H HIS 14 H HIS 14 6.071 2.739 0.947
224 HA HIS 14 HA HIS 14 6.963 4.284 3.193
225 HB2 HIS 14 HB2 HIS 14 5.007 4.817 4.295
226 HB3 HIS 14 HB1 HIS 14 4.761 5.396 2.663
227 HD1 HIS 14 HD1 HIS 14 2.829 3.936 5.231
228 HD2 HIS 14 HD2 HIS 14 3.453 2.977 1.195
229 HE1 HIS 14 HE1 HIS 14 0.875 2.467 4.525
230 H GLN 15 H GLN 15 8.033 2.132 2.413
231 HA GLN 15 HA GLN 15 7.048 -0.374 3.109
232 HB2 GLN 15 HB2 GLN 15 9.406 -1.041 3.165
233 HB3 GLN 15 HB1 GLN 15 9.017 -0.078 1.755
234 HG2 GLN 15 HG2 GLN 15 10.071 1.903 2.809
235 HG3 GLN 15 HG1 GLN 15 10.417 0.963 4.261
236 HE21 GLN 15 HE22 GLN 15 12.124 2.340 2.050
237 HE22 GLN 15 HE21 GLN 15 13.309 1.112 1.671
238 H LYS 16 H LYS 16 7.852 -1.794 4.838
239 HA LYS 16 HA LYS 16 7.403 -0.575 7.453
240 HB2 LYS 16 HB2 LYS 16 7.803 -3.454 6.528
241 HB3 LYS 16 HB1 LYS 16 7.536 -2.974 8.210
242 HG2 LYS 16 HG2 LYS 16 5.462 -1.708 7.405
243 HG3 LYS 16 HG1 LYS 16 5.644 -2.558 5.856
244 HD2 LYS 16 HD2 LYS 16 5.424 -4.719 7.022
245 HD3 LYS 16 HD1 LYS 16 5.377 -3.875 8.588
246 HE2 LYS 16 HE2 LYS 16 3.387 -2.576 7.792
247 HE3 LYS 16 HE1 LYS 16 3.362 -3.575 6.328
248 HZ1 LYS 16 HZ1 LYS 16 1.885 -4.402 7.997
249 HZ2 LYS 16 HZ2 LYS 16 3.094 -5.491 7.729
250 HZ3 LYS 16 HZ3 LYS 16 3.116 -4.549 9.078
251 HN1 NH2 17 H2 NH2 17 10.530 -1.194 9.109
252 HN2 NH2 17 H1 NH2 17 8.800 -1.297 9.341
Start of MODEL 20
1 H1 ACE 0 H1 ACE 0 -10.238 -5.182 1.148
2 H2 ACE 0 H2 ACE 0 -9.360 -6.638 0.635
3 H3 ACE 0 H3 ACE 0 -9.480 -5.245 -0.456
4 H ASP 1 H ASP 1 -12.081 -4.529 -0.330
5 HA ASP 1 HA ASP 1 -13.567 -6.363 -1.900
6 HB2 ASP 1 HB2 ASP 1 -13.705 -7.576 0.334
7 HB3 ASP 1 HB1 ASP 1 -14.532 -6.152 0.965
8 H ALA 2 H ALA 2 -15.911 -5.530 -2.094
9 HA ALA 2 HA ALA 2 -16.076 -2.921 -2.918
10 HB1 ALA 2 HB1 ALA 2 -18.566 -3.290 -2.720
11 HB2 ALA 2 HB2 ALA 2 -17.694 -4.596 -3.542
12 HB3 ALA 2 HB3 ALA 2 -18.228 -4.792 -1.854
13 H GLU 3 H GLU 3 -17.122 -4.123 0.326
14 HA GLU 3 HA GLU 3 -17.968 -1.554 1.271
15 HB2 GLU 3 HB2 GLU 3 -18.109 -2.668 3.438
16 HB3 GLU 3 HB1 GLU 3 -18.824 -3.652 2.157
17 HG2 GLU 3 HG2 GLU 3 -16.604 -4.922 2.022
18 HG3 GLU 3 HG1 GLU 3 -16.067 -3.980 3.417
19 H PHE 4 H PHE 4 -14.822 -2.592 0.697
20 HA PHE 4 HA PHE 4 -13.760 -0.506 2.532
21 HB2 PHE 4 HB2 PHE 4 -12.207 -2.711 1.179
22 HB3 PHE 4 HB1 PHE 4 -11.647 -1.603 2.439
23 HD1 PHE 4 HD1 PHE 4 -13.431 -1.584 4.575
24 HD2 PHE 4 HD2 PHE 4 -12.700 -4.863 1.899
25 HE1 PHE 4 HE1 PHE 4 -14.361 -3.155 6.234
26 HE2 PHE 4 HE2 PHE 4 -13.625 -6.445 3.559
27 HZ PHE 4 HZ PHE 4 -14.441 -5.591 5.753
28 H ARG 5 H ARG 5 -14.376 -1.255 -0.804
29 HA ARG 5 HA ARG 5 -12.450 0.627 -1.884
30 HB2 ARG 5 HB2 ARG 5 -14.960 -0.584 -3.067
31 HB3 ARG 5 HB1 ARG 5 -13.737 0.305 -3.964
32 HG2 ARG 5 HG2 ARG 5 -13.732 -2.502 -3.027
33 HG3 ARG 5 HG1 ARG 5 -13.171 -1.822 -4.521
34 HD2 ARG 5 HD2 ARG 5 -11.687 -1.671 -1.872
35 HD3 ARG 5 HD1 ARG 5 -11.369 -2.820 -3.161
36 HE ARG 5 HE ARG 5 -11.245 0.047 -3.842
37 HH11 ARG 5 1HH1 ARG 5 -9.365 -2.909 -3.176
38 HH12 ARG 5 1HH2 ARG 5 -7.874 -2.178 -3.725
39 HH21 ARG 5 2HH2 ARG 5 -9.292 0.926 -4.504
40 HH22 ARG 5 2HH1 ARG 5 -7.838 -0.049 -4.496
41 H ARG 6 H ARG 6 -13.960 1.730 0.306
42 HA ARG 6 HA ARG 6 -15.974 3.525 -0.691
43 HB2 ARG 6 HB2 ARG 6 -14.571 3.348 1.990
44 HB3 ARG 6 HB1 ARG 6 -16.023 4.283 1.643
45 HG2 ARG 6 HG2 ARG 6 -15.790 1.258 1.572
46 HG3 ARG 6 HG1 ARG 6 -16.543 2.239 2.825
47 HD2 ARG 6 HD2 ARG 6 -18.412 1.636 1.687
48 HD3 ARG 6 HD1 ARG 6 -18.052 3.119 0.824
49 HE ARG 6 HE ARG 6 -17.339 0.346 -0.073
50 HH11 ARG 6 2HH1 ARG 6 -18.341 3.651 -1.031
51 HH12 ARG 6 2HH2 ARG 6 -18.415 3.209 -2.721
52 HH21 ARG 6 1HH2 ARG 6 -17.460 -0.115 -2.241
53 HH22 ARG 6 1HH1 ARG 6 -17.946 1.107 -3.387
54 H ASP 7 H ASP 7 -15.855 5.865 -0.135
55 HA ASP 7 HA ASP 7 -13.599 6.969 -1.525
56 HB2 ASP 7 HB2 ASP 7 -14.838 8.983 -1.521
57 HB3 ASP 7 HB1 ASP 7 -15.979 7.673 -1.798
58 H SER 8 H SER 8 -14.541 6.846 1.901
59 HA SER 8 HA SER 8 -12.714 8.942 2.632
60 HB2 SER 8 HB2 SER 8 -14.294 7.072 4.420
61 HB3 SER 8 HB1 SER 8 -13.465 8.573 4.887
62 HG SER 8 HG SER 8 -15.725 8.233 3.253
63 H GLY 9 H GLY 9 -10.827 7.542 1.497
64 HA2 GLY 9 HA2 GLY 9 -9.086 6.913 3.666
65 HA3 GLY 9 HA1 GLY 9 -9.558 5.465 2.812
66 H TYR 10 H TYR 10 -7.253 6.302 0.169
67 HA TYR 10 HA TYR 10 -7.592 4.494 2.388
68 HB2 TYR 10 HB2 TYR 10 -9.629 4.648 0.404
69 HB3 TYR 10 HB1 TYR 10 -8.650 3.293 -0.075
70 HD1 TYR 10 HD1 TYR 10 -7.807 2.074 2.493
71 HD2 TYR 10 HD2 TYR 10 -11.551 3.883 1.410
72 HE1 TYR 10 HE1 TYR 10 -8.934 0.656 4.141
73 HE2 TYR 10 HE2 TYR 10 -12.709 2.440 3.040
74 HH TYR 10 HH TYR 10 -12.508 0.700 4.533
75 H GLU 11 H GLU 11 -6.082 2.869 2.283
76 HA GLU 11 HA GLU 11 -5.068 2.064 -0.343
77 HB2 GLU 11 HB2 GLU 11 -3.294 3.374 1.069
78 HB3 GLU 11 HB1 GLU 11 -3.279 1.941 2.083
79 HG2 GLU 11 HG2 GLU 11 -3.068 0.742 -0.347
80 HG3 GLU 11 HG1 GLU 11 -2.383 2.314 -0.764
81 H VAL 12 H VAL 12 -6.882 0.768 -0.179
82 HA VAL 12 HA VAL 12 -8.115 -0.312 1.922
83 HB VAL 12 HB VAL 12 -8.067 -1.051 -1.001
84 HG11 VAL 12 HG11 VAL 12 -10.117 -2.454 -0.620
85 HG12 VAL 12 HG12 VAL 12 -8.644 -3.186 -0.002
86 HG13 VAL 12 HG13 VAL 12 -9.782 -2.410 1.122
87 HG21 VAL 12 HG21 VAL 12 -10.065 0.150 0.940
88 HG22 VAL 12 HG22 VAL 12 -9.125 1.049 -0.264
89 HG23 VAL 12 HG23 VAL 12 -10.368 -0.085 -0.803
90 H HIS 13 H HIS 13 -5.501 -2.053 0.218
91 HA HIS 13 HA HIS 13 -6.316 -4.550 1.247
92 HB2 HIS 13 HB2 HIS 13 -4.887 -4.235 -0.719
93 HB3 HIS 13 HB1 HIS 13 -3.598 -3.619 0.301
94 HD1 HIS 13 HD1 HIS 13 -1.981 -5.484 1.248
95 HD2 HIS 13 HD2 HIS 13 -5.660 -6.897 -0.189
96 HE1 HIS 13 HE1 HIS 13 -1.850 -8.032 1.303
97 H HIS 14 H HIS 14 -4.449 -1.975 2.787
98 HA HIS 14 HA HIS 14 -3.353 -3.631 4.907
99 HB2 HIS 14 HB2 HIS 14 -3.743 -0.635 4.639
100 HB3 HIS 14 HB1 HIS 14 -2.945 -1.403 6.009
101 HD1 HIS 14 HD1 HIS 14 -0.963 -3.381 4.743
102 HD2 HIS 14 HD2 HIS 14 -1.821 0.464 3.309
103 HE1 HIS 14 HE1 HIS 14 1.063 -2.653 3.373
104 H GLN 15 H GLN 15 -6.590 -2.514 4.323
105 HA GLN 15 HA GLN 15 -7.381 -1.957 6.955
106 HB2 GLN 15 HB2 GLN 15 -9.510 -1.970 6.229
107 HB3 GLN 15 HB1 GLN 15 -8.607 -1.530 4.800
108 HG2 GLN 15 HG2 GLN 15 -10.235 -2.980 3.989
109 HG3 GLN 15 HG1 GLN 15 -8.807 -4.015 4.101
110 HE21 GLN 15 HE21 GLN 15 -11.189 -2.994 6.668
111 HE22 GLN 15 HE22 GLN 15 -11.683 -4.630 7.031
112 H LYS 16 H LYS 16 -6.907 -5.005 5.319
113 HA LYS 16 HA LYS 16 -7.986 -6.795 7.242
114 HB2 LYS 16 HB2 LYS 16 -5.593 -7.066 5.392
115 HB3 LYS 16 HB1 LYS 16 -6.332 -8.402 6.294
116 HG2 LYS 16 HG2 LYS 16 -8.525 -7.854 5.145
117 HG3 LYS 16 HG1 LYS 16 -7.629 -6.745 4.091
118 HD2 LYS 16 HD2 LYS 16 -7.134 -9.742 4.395
119 HD3 LYS 16 HD1 LYS 16 -7.966 -8.949 3.050
120 HE2 LYS 16 HE2 LYS 16 -5.863 -7.645 2.577
121 HE3 LYS 16 HE1 LYS 16 -5.053 -8.564 3.855
122 HZ1 LYS 16 HZ1 LYS 16 -4.652 -9.508 1.717
123 HZ2 LYS 16 HZ2 LYS 16 -5.520 -10.562 2.635
124 HZ3 LYS 16 HZ3 LYS 16 -6.261 -9.702 1.443
125 HN1 NH2 17 H2 NH2 17 -5.004 -4.846 7.423
126 HN2 NH2 17 H1 NH2 17 -4.447 -5.561 8.921
127 H1 ACE 0 H1 ACE 0 13.085 8.586 -0.502
128 H2 ACE 0 H2 ACE 0 11.530 9.111 -1.164
129 H3 ACE 0 H3 ACE 0 11.864 7.378 -0.992
130 H ASP 1 H ASP 1 14.613 7.482 -1.992
131 HA ASP 1 HA ASP 1 14.362 8.641 -4.702
132 HB2 ASP 1 HB2 ASP 1 16.314 8.919 -2.850
133 HB3 ASP 1 HB1 ASP 1 16.953 7.526 -3.726
134 H ALA 2 H ALA 2 15.619 7.445 -6.456
135 HA ALA 2 HA ALA 2 14.176 5.251 -7.223
136 HB1 ALA 2 HB1 ALA 2 16.938 6.198 -8.038
137 HB2 ALA 2 HB2 ALA 2 16.085 4.895 -8.888
138 HB3 ALA 2 HB3 ALA 2 15.388 6.523 -8.843
139 H GLU 3 H GLU 3 17.407 5.188 -5.693
140 HA GLU 3 HA GLU 3 18.115 2.648 -6.386
141 HB2 GLU 3 HB2 GLU 3 19.787 2.785 -4.573
142 HB3 GLU 3 HB1 GLU 3 19.653 4.277 -5.497
143 HG2 GLU 3 HG2 GLU 3 17.932 4.980 -3.592
144 HG3 GLU 3 HG1 GLU 3 18.744 3.707 -2.665
145 H PHE 4 H PHE 4 16.087 3.480 -3.565
146 HA PHE 4 HA PHE 4 15.818 0.571 -3.048
147 HB2 PHE 4 HB2 PHE 4 15.226 1.031 -0.845
148 HB3 PHE 4 HB1 PHE 4 16.690 1.931 -1.196
149 HD1 PHE 4 HD2 PHE 4 16.560 4.424 -1.521
150 HD2 PHE 4 HD1 PHE 4 13.187 2.079 -0.265
151 HE1 PHE 4 HE2 PHE 4 15.470 6.474 -0.625
152 HE2 PHE 4 HE1 PHE 4 12.097 4.121 0.663
153 HZ PHE 4 HZ PHE 4 13.256 6.310 0.485
154 H ARG 5 H ARG 5 14.207 3.070 -4.643
155 HA ARG 5 HA ARG 5 11.522 2.006 -4.409
156 HB2 ARG 5 HB2 ARG 5 12.062 4.365 -5.087
157 HB3 ARG 5 HB1 ARG 5 12.760 3.735 -6.564
158 HG2 ARG 5 HG2 ARG 5 10.510 4.459 -7.005
159 HG3 ARG 5 HG1 ARG 5 10.615 2.714 -7.184
160 HD2 ARG 5 HD2 ARG 5 8.543 3.320 -6.036
161 HD3 ARG 5 HD1 ARG 5 9.563 2.404 -4.937
162 HE ARG 5 HE ARG 5 9.750 4.224 -3.574
163 HH11 ARG 5 2HH1 ARG 5 8.469 5.337 -6.698
164 HH12 ARG 5 2HH2 ARG 5 8.055 6.922 -6.089
165 HH21 ARG 5 1HH1 ARG 5 9.088 6.295 -2.815
166 HH22 ARG 5 1HH2 ARG 5 8.437 7.465 -3.937
167 H ARG 6 H ARG 6 12.142 -0.221 -4.530
168 HA ARG 6 HA ARG 6 13.086 -1.243 -7.139
169 HB2 ARG 6 HB2 ARG 6 13.445 -2.177 -4.278
170 HB3 ARG 6 HB1 ARG 6 13.973 -3.101 -5.682
171 HG2 ARG 6 HG2 ARG 6 14.955 -0.344 -4.882
172 HG3 ARG 6 HG1 ARG 6 15.804 -1.851 -4.591
173 HD2 ARG 6 HD2 ARG 6 16.894 -1.402 -6.495
174 HD3 ARG 6 HD1 ARG 6 15.436 -1.992 -7.306
175 HE ARG 6 HE ARG 6 15.450 0.861 -6.603
176 HH11 ARG 6 2HH1 ARG 6 16.313 -1.483 -9.134
177 HH12 ARG 6 2HH2 ARG 6 16.263 -0.277 -10.401
178 HH21 ARG 6 1HH2 ARG 6 15.360 2.362 -8.311
179 HH22 ARG 6 1HH1 ARG 6 15.774 1.866 -9.934
180 H ASP 7 H ASP 7 12.372 -3.363 -7.735
181 HA ASP 7 HA ASP 7 9.509 -3.659 -7.377
182 HB2 ASP 7 HB2 ASP 7 10.706 -3.859 -9.561
183 HB3 ASP 7 HB1 ASP 7 11.535 -5.302 -8.944
184 H SER 8 H SER 8 12.414 -5.403 -6.254
185 HA SER 8 HA SER 8 11.043 -7.836 -5.823
186 HB2 SER 8 HB2 SER 8 13.808 -6.972 -4.913
187 HB3 SER 8 HB1 SER 8 13.192 -8.638 -4.960
188 HG SER 8 HG SER 8 13.714 -6.878 -7.100
189 H GLY 9 H GLY 9 9.276 -7.005 -4.411
190 HA2 GLY 9 HA2 GLY 9 9.661 -7.922 -1.756
191 HA3 GLY 9 HA1 GLY 9 9.547 -6.171 -1.749
192 H TYR 10 H TYR 10 6.036 -6.244 -2.772
193 HA TYR 10 HA TYR 10 7.741 -5.022 -0.873
194 HB2 TYR 10 HB2 TYR 10 8.451 -4.635 -3.638
195 HB3 TYR 10 HB1 TYR 10 7.655 -3.182 -3.135
196 HD1 TYR 10 HD1 TYR 10 8.502 -2.883 -0.273
197 HD2 TYR 10 HD2 TYR 10 10.718 -4.220 -3.713
198 HE1 TYR 10 HE1 TYR 10 10.543 -2.169 0.802
199 HE2 TYR 10 HE2 TYR 10 12.809 -3.501 -2.628
200 HH TYR 10 HH TYR 10 12.873 -1.922 0.584
201 H GLU 11 H GLU 11 6.777 -3.152 -0.017
202 HA GLU 11 HA GLU 11 5.388 -1.649 -2.027
203 HB2 GLU 11 HB2 GLU 11 3.557 -2.522 -0.594
204 HB3 GLU 11 HB1 GLU 11 4.297 -1.718 0.797
205 HG2 GLU 11 HG2 GLU 11 4.190 0.459 -0.631
206 HG3 GLU 11 HG1 GLU 11 3.164 -0.440 -1.746
207 H VAL 12 H VAL 12 7.284 -0.438 -2.259
208 HA VAL 12 HA VAL 12 9.123 0.027 -0.253
209 HB VAL 12 HB VAL 12 8.781 1.775 -2.701
210 HG11 VAL 12 HG11 VAL 12 11.200 2.125 -2.430
211 HG12 VAL 12 HG12 VAL 12 10.468 2.519 -0.924
212 HG13 VAL 12 HG13 VAL 12 11.254 0.959 -1.082
213 HG21 VAL 12 HG21 VAL 12 10.377 -0.816 -2.462
214 HG22 VAL 12 HG22 VAL 12 8.862 -0.652 -3.373
215 HG23 VAL 12 HG23 VAL 12 10.284 0.253 -3.868
216 H HIS 13 H HIS 13 6.314 1.951 -1.175
217 HA HIS 13 HA HIS 13 7.227 4.435 -0.454
218 HB2 HIS 13 HB2 HIS 13 4.378 3.382 -0.458
219 HB3 HIS 13 HB1 HIS 13 4.834 5.090 -0.528
220 HD1 HIS 13 HD1 HIS 13 5.859 5.976 -2.845
221 HD2 HIS 13 HD2 HIS 13 4.849 1.902 -2.718
222 HE1 HIS 13 HE1 HIS 13 6.014 5.114 -5.240
223 H HIS 14 H HIS 14 6.349 1.959 1.823
224 HA HIS 14 HA HIS 14 5.855 3.982 3.935
225 HB2 HIS 14 HB2 HIS 14 5.626 0.965 3.985
226 HB3 HIS 14 HB1 HIS 14 5.288 2.049 5.340
227 HD1 HIS 14 HD1 HIS 14 3.509 4.251 4.168
228 HD2 HIS 14 HD2 HIS 14 3.341 0.220 3.029
229 HE1 HIS 14 HE1 HIS 14 1.199 3.880 3.157
230 H GLN 15 H GLN 15 8.663 2.272 2.747
231 HA GLN 15 HA GLN 15 9.906 2.344 5.421
232 HB2 GLN 15 HB2 GLN 15 11.706 1.111 4.481
233 HB3 GLN 15 HB1 GLN 15 10.192 0.300 4.124
234 HG2 GLN 15 HG2 GLN 15 10.298 0.765 1.844
235 HG3 GLN 15 HG1 GLN 15 11.387 2.149 2.040
236 HE21 GLN 15 HE22 GLN 15 13.655 1.789 2.310
237 HE22 GLN 15 HE21 GLN 15 14.353 0.219 1.995
238 H LYS 16 H LYS 16 12.143 3.101 5.549
239 HA LYS 16 HA LYS 16 12.516 5.808 4.516
240 HB2 LYS 16 HB2 LYS 16 14.206 4.042 6.339
241 HB3 LYS 16 HB1 LYS 16 14.562 5.721 5.922
242 HG2 LYS 16 HG2 LYS 16 12.337 6.395 6.903
243 HG3 LYS 16 HG1 LYS 16 12.086 4.730 7.408
244 HD2 LYS 16 HD2 LYS 16 12.908 5.910 9.292
245 HD3 LYS 16 HD1 LYS 16 14.237 4.877 8.734
246 HE2 LYS 16 HE2 LYS 16 15.295 6.781 7.612
247 HE3 LYS 16 HE1 LYS 16 13.934 7.834 8.059
248 HZ1 LYS 16 HZ1 LYS 16 15.714 6.454 9.935
249 HZ2 LYS 16 HZ2 LYS 16 15.798 8.049 9.551
250 HZ3 LYS 16 HZ3 LYS 16 14.480 7.456 10.351
251 HN1 NH2 17 H2 NH2 17 15.348 5.351 2.392
252 HN2 NH2 17 H1 NH2 17 14.518 6.467 3.455