Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
649222 | 6pv3 RC | 30644 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H2 PRO 1 HT1 PRO 1 -10.882 0.759 5.054
2 H3 PRO 1 HT2 PRO 1 -11.881 -0.364 4.418
3 HA PRO 1 HA PRO 1 -10.451 -0.933 3.009
4 HB2 PRO 1 HB2 PRO 1 -9.744 1.699 1.901
5 HB3 PRO 1 HB1 PRO 1 -10.392 0.266 1.085
6 HG2 PRO 1 HG2 PRO 1 -11.920 2.428 1.560
7 HG3 PRO 1 HG1 PRO 1 -12.569 0.780 1.608
8 HD2 PRO 1 HD2 PRO 1 -11.795 2.579 3.877
9 HD3 PRO 1 HD1 PRO 1 -13.199 1.510 3.721
10 H PHE 2 HN PHE 2 -8.093 -0.422 2.192
11 HA PHE 2 HA PHE 2 -6.574 0.428 4.561
12 HB2 PHE 2 HB2 PHE 2 -5.673 -1.423 2.344
13 HB3 PHE 2 HB1 PHE 2 -4.818 -1.076 3.844
14 HD1 PHE 2 HD1 PHE 2 -7.430 -3.021 2.262
15 HD2 PHE 2 HD2 PHE 2 -5.674 -1.934 5.982
16 HE1 PHE 2 HE1 PHE 2 -8.552 -4.923 3.342
17 HE2 PHE 2 HE2 PHE 2 -6.795 -3.837 7.070
18 HZ PHE 2 HZ PHE 2 -8.237 -5.331 5.748
19 HE3 9KK 3 HE3 MEB 3 -5.831 8.231 1.025
20 HE2 9KK 3 HE2 MEB 3 -6.415 9.168 2.399
21 HE1 9KK 3 HE1 MEB 3 -4.745 8.601 2.363
22 HD2 9KK 3 HD1 MEB 3 -6.100 7.224 3.853
23 HD3 9KK 3 HD2 MEB 3 -7.203 6.863 2.516
24 HG2 9KK 3 HG1 MEB 3 -5.375 5.798 1.286
25 HG3 9KK 3 HG2 MEB 3 -4.260 6.182 2.599
26 HB2 9KK 3 HB1 MEB 3 -5.476 4.768 4.111
27 HB3 9KK 3 HB2 MEB 3 -6.714 4.468 2.901
28 HA 9KK 3 HA MEB 3 -5.064 3.296 1.499
29 HM1 9KK 3 HM1 MEB 3 -4.876 3.194 5.140
30 HM3 9KK 3 HM3 MEB 3 -6.505 2.525 5.119
31 HM2 9KK 3 HM2 MEB 3 -5.108 1.447 5.214
32 H CYS 4 HN CYS 4 -3.134 3.806 0.805
33 HA CYS 4 HA CYS 4 -0.816 3.381 2.417
34 HB2 CYS 4 HB2 CYS 4 -0.732 2.848 0.048
35 HB3 CYS 4 HB1 CYS 4 -1.121 4.515 -0.371
36 H THR 5 HN THR 5 -0.435 4.804 3.997
37 HA THR 5 HA THR 5 -0.956 7.638 3.563
38 HB THR 5 HB THR 5 -0.323 7.753 6.050
39 HG1 THR 5 HG1 THR 5 -0.977 5.089 6.353
40 HG21 THR 5 HG21 THR 5 -2.636 7.846 5.256
41 HG22 THR 5 HG22 THR 5 -2.522 6.919 6.753
42 HG23 THR 5 HG23 THR 5 -2.698 6.084 5.209
43 H TRP 6 HN TRP 6 1.109 6.841 2.004
44 HA TRP 6 HA TRP 6 3.614 7.363 3.372
45 HB2 TRP 6 HB2 TRP 6 3.424 5.623 1.588
46 HB3 TRP 6 HB1 TRP 6 3.098 6.899 0.429
47 HD1 TRP 6 HD1 TRP 6 5.154 8.441 -0.312
48 HE1 TRP 6 HE1 TRP 6 7.697 8.084 -0.178
49 HE3 TRP 6 HE3 TRP 6 5.244 4.601 3.044
50 HZ2 TRP 6 HZ2 TRP 6 9.506 6.386 1.180
51 HZ3 TRP 6 HZ3 TRP 6 7.413 3.663 3.708
52 HH2 TRP 6 HH2 TRP 6 9.499 4.535 2.796
53 H AIB 7 HN AIB 7 4.939 9.121 2.950
54 HB11 AIB 7 HB11 AIB 7 6.110 12.443 2.421
55 HB12 AIB 7 HB12 AIB 7 6.640 10.789 2.117
56 HB13 AIB 7 HB13 AIB 7 5.986 11.229 3.696
57 HB21 AIB 7 HB21 AIB 7 3.678 11.795 3.967
58 HB22 AIB 7 HB22 AIB 7 2.536 11.666 2.631
59 HB23 AIB 7 HB23 AIB 7 3.728 12.966 2.648
60 H GLY 8 HN GLY 8 2.775 12.388 0.844
61 HA2 GLY 8 HA2 GLY 8 2.849 13.302 -1.322
62 HA3 GLY 8 HA1 GLY 8 4.248 12.294 -1.675
63 H CYS 9 HN CYS 9 2.013 10.409 -0.162
64 HA CYS 9 HA CYS 9 0.825 9.552 -2.713
65 HB2 CYS 9 HB2 CYS 9 2.701 8.092 -1.682
66 HB3 CYS 9 HB1 CYS 9 1.503 7.670 -0.469
67 H GLY 10 HN GLY 10 -1.011 7.830 -2.009
68 HA2 GLY 10 HA2 GLY 10 -2.494 8.007 0.273
69 HA3 GLY 10 HA1 GLY 10 -2.956 9.439 -0.638
70 H LYS 11 HN LYS 11 -2.364 6.010 -1.342
71 HA LYS 11 HA LYS 11 -4.687 6.032 -3.132
72 HB2 LYS 11 HB2 LYS 11 -2.381 4.078 -2.951
73 HB3 LYS 11 HB1 LYS 11 -3.683 4.003 -4.130
74 HG2 LYS 11 HG2 LYS 11 -1.651 6.216 -3.883
75 HG3 LYS 11 HG1 LYS 11 -1.646 4.932 -5.093
76 HD2 LYS 11 HD2 LYS 11 -3.804 5.744 -5.943
77 HD3 LYS 11 HD1 LYS 11 -3.784 7.035 -4.742
78 HE2 LYS 11 HE2 LYS 11 -3.052 7.872 -6.898
79 HE3 LYS 11 HE1 LYS 11 -1.731 7.922 -5.735
80 HZ1 LYS 11 HZ1 LYS 11 -0.813 5.930 -6.710
81 HZ2 LYS 11 HZ2 LYS 11 -1.028 7.102 -7.908
82 HZ3 LYS 11 HZ3 LYS 11 -2.112 5.808 -7.788
83 HA MMO 12 HA MER 12 -6.324 3.029 -0.254
84 HCB1 MMO 12 HB1 MER 12 -8.773 3.355 -0.397
85 HCB2 MMO 12 HB2 MER 12 -8.568 4.145 -1.954
86 HCG1 MMO 12 HG1 MER 12 -7.315 5.941 -0.899
87 HCG2 MMO 12 HG2 MER 12 -7.456 5.134 0.664
88 HCD1 MMO 12 HD1 MER 12 -9.852 5.378 0.628
89 HCD2 MMO 12 HD2 MER 12 -9.795 6.049 -0.999
90 HH21 MMO 12 HH11 MER 12 -11.021 6.139 1.666
91 HH22 MMO 12 HH12 MER 12 -11.455 7.454 2.709
92 HH11 MMO 12 HH21 MER 12 -10.298 9.430 2.620
93 HC1 MMO 12 HM1 MER 12 -6.901 5.502 -3.300
94 HC2 MMO 12 HM2 MER 12 -7.279 3.827 -3.698
95 HC3 MMO 12 HM3 MER 12 -5.701 4.496 -4.104
96 HE MMO 12 HE MER 12 -8.409 7.887 0.126
97 HH12 MMO 12 HH22 MER 12 -8.983 9.624 1.505
98 H PHE 13 HN PHE 13 -6.568 0.927 -0.156
99 HA PHE 13 HA PHE 13 -7.385 -0.534 -2.577
100 HB2 PHE 13 HB2 PHE 13 -5.211 -1.286 -0.608
101 HB3 PHE 13 HB1 PHE 13 -5.715 -2.253 -1.990
102 HD1 PHE 13 HD1 PHE 13 -5.063 -1.659 -4.224
103 HD2 PHE 13 HD2 PHE 13 -3.976 0.779 -0.915
104 HE1 PHE 13 HE1 PHE 13 -3.465 -0.446 -5.646
105 HE2 PHE 13 HE2 PHE 13 -2.373 1.992 -2.324
106 HZ PHE 13 HZ PHE 13 -2.121 1.388 -4.697
107 H THR 14 HN THR 14 -8.469 -2.523 -2.235
108 HA THR 14 HA THR 14 -9.940 -2.563 0.287
109 HB THR 14 HB THR 14 -11.271 -2.595 -1.762
110 HG1 THR 14 HG1 THR 14 -11.540 -4.229 0.255
111 HG21 THR 14 HG21 THR 14 -11.251 -4.549 -3.255
112 HG22 THR 14 HG22 THR 14 -9.882 -5.207 -2.363
113 HG23 THR 14 HG23 THR 14 -9.705 -3.702 -3.262
114 H ARG 15 HN ARG 15 -7.202 -3.917 -0.872
115 HA ARG 15 HA ARG 15 -7.469 -6.206 0.948
116 HB2 ARG 15 HB2 ARG 15 -6.072 -6.159 -1.728
117 HB3 ARG 15 HB1 ARG 15 -5.897 -7.451 -0.553
118 HG2 ARG 15 HG2 ARG 15 -8.308 -7.903 -0.723
119 HG3 ARG 15 HG1 ARG 15 -8.436 -6.639 -1.948
120 HD2 ARG 15 HD2 ARG 15 -6.883 -7.850 -3.376
121 HD3 ARG 15 HD1 ARG 15 -6.719 -9.105 -2.152
122 HE ARG 15 HE ARG 15 -9.439 -8.795 -2.854
123 HH11 ARG 15 HH11 ARG 15 -6.417 -10.032 -4.105
124 HH12 ARG 15 HH12 ARG 15 -7.169 -11.218 -5.123
125 HH21 ARG 15 HH21 ARG 15 -10.447 -10.350 -4.196
126 HH22 ARG 15 HH22 ARG 15 -9.469 -11.402 -5.167
127 H SER 16 HN SER 16 -6.023 -6.206 2.507
128 HA SER 16 HA SER 16 -4.089 -4.156 2.758
129 HB2 SER 16 HB2 SER 16 -5.222 -5.298 4.681
130 HB3 SER 16 HB1 SER 16 -4.268 -6.737 4.334
131 HG SER 16 HG SER 16 -2.531 -5.805 5.126
132 HG3 B3D 17 HG2 B3D 17 -2.719 -9.580 1.735
133 HG2 B3D 17 HG1 B3D 17 -1.156 -9.671 0.939
134 HB B3D 17 HB B3D 17 -1.161 -7.027 1.007
135 H B3D 17 HN B3D 17 -3.990 -7.478 1.666
136 HA1 B3D 17 HA1 B3D 17 -1.915 -8.890 -0.840
137 HA2 B3D 17 HA2 B3D 17 -3.451 -8.060 -0.625
138 H GLU 18 HN GLU 18 -3.808 -6.293 -1.705
139 HA GLU 18 HA GLU 18 -1.916 -5.437 -3.652
140 HB2 GLU 18 HB2 GLU 18 -4.633 -4.375 -2.898
141 HB3 GLU 18 HB1 GLU 18 -3.682 -3.767 -4.246
142 HG2 GLU 18 HG2 GLU 18 -4.846 -6.512 -3.910
143 HG3 GLU 18 HG1 GLU 18 -5.278 -5.295 -5.106
144 H LEU 19 HN LEU 19 -3.066 -4.147 -0.587
145 HA LEU 19 HA LEU 19 -1.920 -1.582 -0.871
146 HB2 LEU 19 HB2 LEU 19 -3.655 -2.131 0.782
147 HB3 LEU 19 HB1 LEU 19 -2.529 -3.164 1.630
148 HG LEU 19 HG LEU 19 -3.030 -0.834 2.592
149 HD11 LEU 19 HD11 LEU 19 -1.281 -2.258 3.462
150 HD12 LEU 19 HD12 LEU 19 -0.742 -0.580 3.417
151 HD13 LEU 19 HD13 LEU 19 -0.183 -1.720 2.192
152 HD21 LEU 19 HD21 LEU 19 -2.780 0.467 0.573
153 HD22 LEU 19 HD22 LEU 19 -1.108 -0.062 0.404
154 HD23 LEU 19 HD23 LEU 19 -1.576 0.964 1.759
155 H GLN 20 HN GLN 20 -0.743 -4.507 0.791
156 HA GLN 20 HA GLN 20 1.746 -3.388 1.510
157 HB2 GLN 20 HB2 GLN 20 0.745 -5.383 2.598
158 HB3 GLN 20 HB1 GLN 20 1.083 -6.310 1.145
159 HG2 GLN 20 HG2 GLN 20 2.752 -6.693 2.882
160 HG3 GLN 20 HG1 GLN 20 3.461 -5.971 1.439
161 HE21 GLN 20 HE21 GLN 20 4.229 -3.850 1.526
162 HE22 GLN 20 HE22 GLN 20 4.493 -3.035 3.031
163 H HMR 21 HN B3R 21 0.902 -5.645 -1.148
164 HA HMR 21 HB B3R 21 3.420 -4.743 -2.385
165 HB2 HMR 21 HG1 B3R 21 3.365 -6.981 -3.585
166 HB3 HMR 21 HG2 B3R 21 1.870 -7.380 -2.750
167 HG2 HMR 21 HD1 B3R 21 3.046 -7.292 -0.613
168 HG3 HMR 21 HD2 B3R 21 4.548 -6.918 -1.457
169 HD2 HMR 21 HE1 B3R 21 4.427 -9.060 -2.629
170 HD3 HMR 21 HE2 B3R 21 2.918 -9.434 -1.795
171 HE HMR 21 HF B3R 21 4.968 -8.843 0.065
172 HH1 HMR 21 HH11 B3R 21 3.873 -11.351 -2.109
173 HH21 HMR 21 HH21 B3R 21 5.728 -12.169 0.751
174 HH22 HMR 21 HH22 B3R 21 5.887 -10.531 1.293
175 HC1 HMR 21 HA1 B3R 21 1.886 -5.581 -4.520
176 HC2 HMR 21 HA2 B3R 21 0.659 -4.879 -3.468
177 HH2 HMR 21 HH12 B3R 21 4.581 -12.637 -1.187
178 H HIS 22 HN HIS 22 0.595 -2.768 -3.110
179 HA HIS 22 HA HIS 22 1.901 -1.059 -5.000
180 HB2 HIS 22 HB2 HIS 22 -0.345 -0.488 -4.546
181 HB3 HIS 22 HB1 HIS 22 -0.120 -0.635 -2.808
182 HD1 HIS 22 HD1 HIS 22 0.158 1.836 -5.612
183 HD2 HIS 22 HD2 HIS 22 1.193 1.526 -1.582
184 HE1 HIS 22 HE1 HIS 22 0.847 4.167 -4.849
185 H LYS 23 HN LYS 23 1.863 -1.285 -1.426
186 HA LYS 23 HA LYS 23 3.526 0.844 -0.853
187 HB2 LYS 23 HB2 LYS 23 2.254 -0.711 0.766
188 HB3 LYS 23 HB1 LYS 23 3.679 -1.739 0.693
189 HG2 LYS 23 HG2 LYS 23 3.966 -0.430 2.613
190 HG3 LYS 23 HG1 LYS 23 5.002 0.316 1.395
191 HD2 LYS 23 HD2 LYS 23 3.211 1.958 0.929
192 HD3 LYS 23 HD1 LYS 23 2.250 1.242 2.224
193 HE2 LYS 23 HE2 LYS 23 4.983 2.477 2.570
194 HE3 LYS 23 HE1 LYS 23 3.458 3.286 2.927
195 HZ1 LYS 23 HZ1 LYS 23 4.435 2.387 4.923
196 HZ2 LYS 23 HZ2 LYS 23 4.491 0.838 4.253
197 HZ3 LYS 23 HZ3 LYS 23 2.997 1.564 4.577
198 H HMR 24 HN B3R 24 4.391 -2.498 -1.557
199 HA HMR 24 HB B3R 24 7.199 -1.723 -1.681
200 HB2 HMR 24 HG1 B3R 24 5.817 -4.427 -2.209
201 HB3 HMR 24 HG2 B3R 24 6.412 -3.926 -0.634
202 HG2 HMR 24 HD1 B3R 24 8.645 -4.074 -1.299
203 HG3 HMR 24 HD2 B3R 24 8.218 -4.120 -3.009
204 HD2 HMR 24 HE1 B3R 24 7.495 -6.259 -1.020
205 HD3 HMR 24 HE2 B3R 24 8.896 -6.326 -2.087
206 HE HMR 24 HF B3R 24 6.579 -5.868 -3.620
207 HH1 HMR 24 HH21 B3R 24 5.661 -7.561 -4.841
208 HH21 HMR 24 HH11 B3R 24 8.108 -8.391 -1.736
209 HH22 HMR 24 HH12 B3R 24 7.406 -9.678 -2.658
210 HC1 HMR 24 HA1 B3R 24 6.872 -3.224 -4.014
211 HC2 HMR 24 HA2 B3R 24 5.417 -2.242 -3.995
212 HH2 HMR 24 HH22 B3R 24 6.012 -9.210 -4.426
213 H THR 25 HN THR 25 5.545 -0.035 -4.208
214 HA THR 25 HA THR 25 7.793 0.760 -5.827
215 HB THR 25 HB THR 25 5.562 1.354 -6.587
216 HG1 THR 25 HG1 THR 25 7.585 3.126 -6.225
217 HG21 THR 25 HG21 THR 25 4.426 1.626 -4.451
218 HG22 THR 25 HG22 THR 25 4.240 3.079 -5.430
219 HG23 THR 25 HG23 THR 25 5.396 3.056 -4.099
220 H HIS 26 HN HIS 26 6.655 1.387 -2.588
221 HA HIS 26 HA HIS 26 8.553 3.591 -2.295
222 HB2 HIS 26 HB2 HIS 26 6.727 2.436 -0.180
223 HB3 HIS 26 HB1 HIS 26 7.593 3.965 -0.114
224 HD1 HIS 26 HD1 HIS 26 6.724 5.573 -2.436
225 HD2 HIS 26 HD2 HIS 26 4.169 2.856 -0.575
226 HE1 HIS 26 HE1 HIS 26 4.339 6.329 -2.962
227 HG B3T 27 HG B3T 27 9.602 -1.482 1.752
228 HOD1 B3T 27 HD1 B3T 27 7.712 -2.254 1.249
229 H1D2 B3T 27 HD21 B3T 27 8.271 -0.061 3.244
230 H2D2 B3T 27 HD22 B3T 27 8.105 1.131 1.955
231 H3D2 B3T 27 HD23 B3T 27 9.691 0.793 2.643
232 HB B3T 27 HB B3T 27 10.495 0.409 0.371
233 HN B3T 27 HN B3T 27 7.775 0.493 -0.728
234 HA B3T 27 HA1 B3T 27 9.850 -1.017 -1.877
235 HAA B3T 27 HA2 B3T 27 9.505 -2.182 -0.603
236 H GLY 28 HN GLY 28 11.176 -3.567 -0.743
237 HA2 GLY 28 HA2 GLY 28 13.562 -3.761 -1.518
238 HA3 GLY 28 HA1 GLY 28 13.875 -2.409 -0.442
239 H GLU 29 HN GLU 29 12.873 -2.886 1.859
240 HA GLU 29 HA GLU 29 13.963 -5.491 2.674
241 HB2 GLU 29 HB2 GLU 29 14.947 -3.459 3.709
242 HB3 GLU 29 HB1 GLU 29 13.368 -3.051 4.362
243 HG2 GLU 29 HG2 GLU 29 13.385 -5.151 5.640
244 HG3 GLU 29 HG1 GLU 29 15.006 -5.480 5.033
245 H LYS 30 HN LYS 30 11.116 -3.481 2.733
246 HA LYS 30 HA LYS 30 9.647 -5.655 4.071
247 HB2 LYS 30 HB2 LYS 30 9.740 -3.550 5.384
248 HB3 LYS 30 HB1 LYS 30 8.972 -2.703 4.050
249 HG2 LYS 30 HG2 LYS 30 6.973 -4.039 4.312
250 HG3 LYS 30 HG1 LYS 30 7.742 -4.981 5.590
251 HD2 LYS 30 HD2 LYS 30 7.936 -2.958 6.957
252 HD3 LYS 30 HD1 LYS 30 7.166 -2.020 5.672
253 HE2 LYS 30 HE2 LYS 30 5.140 -3.326 5.892
254 HE3 LYS 30 HE1 LYS 30 5.902 -4.351 7.106
255 HZ1 LYS 30 HZ1 LYS 30 6.062 -2.470 8.578
256 HZ2 LYS 30 HZ2 LYS 30 4.457 -2.656 8.082
257 HZ3 LYS 30 HZ3 LYS 30 5.416 -1.438 7.404
258 HN1 NH2 31 HN1 NH2 31 9.122 -6.742 2.230
259 HN2 NH2 31 HN2 NH2 31 8.039 -6.123 1.033
Start of MODEL 2
1 H2 PRO 1 HT1 PRO 1 -11.075 -0.129 4.858
2 H3 PRO 1 HT2 PRO 1 -11.464 -1.602 4.275
3 HA PRO 1 HA PRO 1 -10.137 -1.512 2.618
4 HB2 PRO 1 HB2 PRO 1 -9.837 1.232 1.917
5 HB3 PRO 1 HB1 PRO 1 -10.672 -0.035 1.004
6 HG2 PRO 1 HG2 PRO 1 -11.764 1.972 2.887
7 HG3 PRO 1 HG1 PRO 1 -12.541 1.191 1.500
8 HD2 PRO 1 HD2 PRO 1 -13.208 0.510 3.997
9 HD3 PRO 1 HD1 PRO 1 -13.089 -0.719 2.725
10 H PHE 2 HN PHE 2 -7.959 -0.283 2.084
11 HA PHE 2 HA PHE 2 -6.764 0.640 4.613
12 HB2 PHE 2 HB2 PHE 2 -5.422 -1.156 2.576
13 HB3 PHE 2 HB1 PHE 2 -4.757 -0.631 4.119
14 HD1 PHE 2 HD1 PHE 2 -6.942 -2.986 2.438
15 HD2 PHE 2 HD2 PHE 2 -5.647 -1.526 6.219
16 HE1 PHE 2 HE1 PHE 2 -7.868 -4.986 3.520
17 HE2 PHE 2 HE2 PHE 2 -6.574 -3.528 7.310
18 HZ PHE 2 HZ PHE 2 -7.685 -5.262 5.961
19 HE3 9KK 3 HE3 MEB 3 -6.115 9.396 2.801
20 HE2 9KK 3 HE2 MEB 3 -4.518 8.736 2.456
21 HE1 9KK 3 HE1 MEB 3 -5.850 8.451 1.336
22 HD2 9KK 3 HD1 MEB 3 -5.671 7.419 4.165
23 HD3 9KK 3 HD2 MEB 3 -7.006 7.130 3.037
24 HG2 9KK 3 HG1 MEB 3 -5.430 6.022 1.496
25 HG3 9KK 3 HG2 MEB 3 -4.134 6.274 2.666
26 HB2 9KK 3 HB1 MEB 3 -5.295 4.901 4.287
27 HB3 9KK 3 HB2 MEB 3 -6.640 4.685 3.176
28 HA 9KK 3 HA MEB 3 -5.130 3.509 1.606
29 HM1 9KK 3 HM1 MEB 3 -6.298 2.717 5.303
30 HM3 9KK 3 HM3 MEB 3 -5.066 1.458 5.224
31 HM2 9KK 3 HM2 MEB 3 -4.593 3.157 5.200
32 H CYS 4 HN CYS 4 -3.199 3.958 0.815
33 HA CYS 4 HA CYS 4 -0.843 3.587 2.428
34 HB2 CYS 4 HB2 CYS 4 -0.849 2.877 0.068
35 HB3 CYS 4 HB1 CYS 4 -1.095 4.550 -0.430
36 H THR 5 HN THR 5 -0.879 5.183 3.970
37 HA THR 5 HA THR 5 -1.104 7.961 3.173
38 HB THR 5 HB THR 5 -0.718 8.321 5.688
39 HG1 THR 5 HG1 THR 5 -1.009 6.469 6.970
40 HG21 THR 5 HG21 THR 5 -3.096 6.695 4.779
41 HG22 THR 5 HG22 THR 5 -2.929 8.447 4.656
42 HG23 THR 5 HG23 THR 5 -3.022 7.678 6.241
43 H TRP 6 HN TRP 6 1.025 6.972 1.908
44 HA TRP 6 HA TRP 6 3.451 7.412 3.422
45 HB2 TRP 6 HB2 TRP 6 3.156 5.696 1.548
46 HB3 TRP 6 HB1 TRP 6 3.187 7.054 0.436
47 HD1 TRP 6 HD1 TRP 6 5.525 8.333 0.118
48 HE1 TRP 6 HE1 TRP 6 7.948 7.575 0.553
49 HE3 TRP 6 HE3 TRP 6 4.584 4.280 3.076
50 HZ2 TRP 6 HZ2 TRP 6 9.279 5.521 1.963
51 HZ3 TRP 6 HZ3 TRP 6 6.485 2.968 3.923
52 HH2 TRP 6 HH2 TRP 6 8.779 3.577 3.376
53 H AIB 7 HN AIB 7 4.963 9.070 2.919
54 HB11 AIB 7 HB11 AIB 7 6.390 12.251 2.155
55 HB12 AIB 7 HB12 AIB 7 6.737 10.551 1.836
56 HB13 AIB 7 HB13 AIB 7 6.295 11.072 3.462
57 HB21 AIB 7 HB21 AIB 7 2.799 11.765 2.788
58 HB22 AIB 7 HB22 AIB 7 4.066 12.980 2.618
59 HB23 AIB 7 HB23 AIB 7 4.108 11.843 3.966
60 H GLY 8 HN GLY 8 2.747 12.255 0.949
61 HA2 GLY 8 HA2 GLY 8 2.556 13.230 -1.168
62 HA3 GLY 8 HA1 GLY 8 4.039 12.415 -1.651
63 H CYS 9 HN CYS 9 1.724 10.442 -0.100
64 HA CYS 9 HA CYS 9 0.691 9.502 -2.686
65 HB2 CYS 9 HB2 CYS 9 2.608 8.107 -1.673
66 HB3 CYS 9 HB1 CYS 9 1.444 7.640 -0.441
67 H GLY 10 HN GLY 10 -1.344 8.247 -2.453
68 HA2 GLY 10 HA2 GLY 10 -2.756 8.199 0.013
69 HA3 GLY 10 HA1 GLY 10 -3.257 9.573 -0.958
70 H LYS 11 HN LYS 11 -2.527 6.146 -1.556
71 HA LYS 11 HA LYS 11 -4.959 6.010 -3.196
72 HB2 LYS 11 HB2 LYS 11 -2.517 4.223 -3.178
73 HB3 LYS 11 HB1 LYS 11 -3.923 3.993 -4.209
74 HG2 LYS 11 HG2 LYS 11 -3.479 6.095 -5.331
75 HG3 LYS 11 HG1 LYS 11 -2.114 6.403 -4.255
76 HD2 LYS 11 HD2 LYS 11 -1.299 5.553 -6.364
77 HD3 LYS 11 HD1 LYS 11 -1.032 4.351 -5.101
78 HE2 LYS 11 HE2 LYS 11 -1.842 3.260 -7.094
79 HE3 LYS 11 HE1 LYS 11 -3.070 3.169 -5.836
80 HZ1 LYS 11 HZ1 LYS 11 -4.245 4.990 -6.886
81 HZ2 LYS 11 HZ2 LYS 11 -4.011 3.731 -7.991
82 HZ3 LYS 11 HZ3 LYS 11 -3.048 5.116 -8.076
83 HA MMO 12 HA MER 12 -6.136 2.896 -0.217
84 HCB1 MMO 12 HB1 MER 12 -8.676 3.051 -0.175
85 HCB2 MMO 12 HB2 MER 12 -8.538 4.194 -1.506
86 HCG1 MMO 12 HG1 MER 12 -7.150 5.645 -0.091
87 HCG2 MMO 12 HG2 MER 12 -7.339 4.501 1.239
88 HCD1 MMO 12 HD1 MER 12 -8.917 6.224 1.605
89 HCD2 MMO 12 HD2 MER 12 -9.817 4.821 1.030
90 HH21 MMO 12 HH11 MER 12 -11.235 6.429 1.642
91 HH22 MMO 12 HH12 MER 12 -12.416 7.478 0.924
92 HH11 MMO 12 HH21 MER 12 -12.109 8.269 -1.210
93 HC1 MMO 12 HM1 MER 12 -6.140 4.642 -3.983
94 HC2 MMO 12 HM2 MER 12 -7.141 5.620 -2.910
95 HC3 MMO 12 HM3 MER 12 -7.648 3.989 -3.354
96 HE MMO 12 HE MER 12 -9.144 6.448 -1.164
97 HH12 MMO 12 HH22 MER 12 -10.690 7.825 -2.109
98 H PHE 13 HN PHE 13 -6.546 0.813 -0.116
99 HA PHE 13 HA PHE 13 -7.390 -0.591 -2.564
100 HB2 PHE 13 HB2 PHE 13 -5.155 -1.408 -0.688
101 HB3 PHE 13 HB1 PHE 13 -5.673 -2.288 -2.120
102 HD1 PHE 13 HD1 PHE 13 -4.881 -1.698 -4.265
103 HD2 PHE 13 HD2 PHE 13 -4.067 0.805 -0.927
104 HE1 PHE 13 HE1 PHE 13 -3.262 -0.431 -5.612
105 HE2 PHE 13 HE2 PHE 13 -2.447 2.077 -2.266
106 HZ PHE 13 HZ PHE 13 -2.045 1.464 -4.617
107 H THR 14 HN THR 14 -8.550 -2.528 -2.206
108 HA THR 14 HA THR 14 -9.870 -2.556 0.387
109 HB THR 14 HB THR 14 -11.201 -2.619 -1.725
110 HG1 THR 14 HG1 THR 14 -11.581 -3.979 0.489
111 HG21 THR 14 HG21 THR 14 -10.128 -5.428 -1.958
112 HG22 THR 14 HG22 THR 14 -9.707 -4.082 -3.015
113 HG23 THR 14 HG23 THR 14 -11.359 -4.693 -2.981
114 H ARG 15 HN ARG 15 -7.245 -4.089 -0.965
115 HA ARG 15 HA ARG 15 -7.497 -6.301 0.954
116 HB2 ARG 15 HB2 ARG 15 -6.214 -6.331 -1.778
117 HB3 ARG 15 HB1 ARG 15 -5.974 -7.595 -0.585
118 HG2 ARG 15 HG2 ARG 15 -8.498 -7.864 -0.578
119 HG3 ARG 15 HG1 ARG 15 -8.500 -6.846 -2.018
120 HD2 ARG 15 HD2 ARG 15 -6.987 -9.438 -1.713
121 HD3 ARG 15 HD1 ARG 15 -8.515 -9.248 -2.564
122 HE ARG 15 HE ARG 15 -6.984 -7.478 -3.858
123 HH11 ARG 15 HH11 ARG 15 -6.319 -10.781 -2.874
124 HH12 ARG 15 HH12 ARG 15 -5.296 -11.122 -4.233
125 HH21 ARG 15 HH21 ARG 15 -5.633 -7.933 -5.661
126 HH22 ARG 15 HH22 ARG 15 -4.893 -9.495 -5.815
127 H SER 16 HN SER 16 -5.967 -6.439 2.417
128 HA SER 16 HA SER 16 -4.132 -4.342 2.796
129 HB2 SER 16 HB2 SER 16 -5.163 -5.733 4.610
130 HB3 SER 16 HB1 SER 16 -4.104 -7.058 4.131
131 HG SER 16 HG SER 16 -2.427 -5.202 4.437
132 HG3 B3D 17 HG2 B3D 17 -2.194 -9.544 1.575
133 HG2 B3D 17 HG1 B3D 17 -0.733 -9.463 0.605
134 HB B3D 17 HB B3D 17 -1.026 -6.820 0.783
135 H B3D 17 HN B3D 17 -3.741 -7.635 1.563
136 HA1 B3D 17 HA1 B3D 17 -1.692 -8.762 -1.045
137 HA2 B3D 17 HA2 B3D 17 -3.266 -8.028 -0.756
138 H GLU 18 HN GLU 18 -3.764 -6.247 -1.759
139 HA GLU 18 HA GLU 18 -2.022 -5.263 -3.784
140 HB2 GLU 18 HB2 GLU 18 -4.732 -4.320 -2.842
141 HB3 GLU 18 HB1 GLU 18 -3.906 -3.716 -4.274
142 HG2 GLU 18 HG2 GLU 18 -3.995 -5.898 -5.293
143 HG3 GLU 18 HG1 GLU 18 -4.697 -6.583 -3.832
144 H LEU 19 HN LEU 19 -3.104 -4.092 -0.640
145 HA LEU 19 HA LEU 19 -2.121 -1.459 -0.922
146 HB2 LEU 19 HB2 LEU 19 -3.789 -2.094 0.754
147 HB3 LEU 19 HB1 LEU 19 -2.615 -3.104 1.562
148 HG LEU 19 HG LEU 19 -3.207 -0.785 2.555
149 HD11 LEU 19 HD11 LEU 19 -0.942 -0.519 3.440
150 HD12 LEU 19 HD12 LEU 19 -0.341 -1.641 2.217
151 HD13 LEU 19 HD13 LEU 19 -1.469 -2.202 3.452
152 HD21 LEU 19 HD21 LEU 19 -1.262 0.028 0.402
153 HD22 LEU 19 HD22 LEU 19 -1.716 1.026 1.783
154 HD23 LEU 19 HD23 LEU 19 -2.929 0.569 0.592
155 H GLN 20 HN GLN 20 -0.741 -4.266 0.790
156 HA GLN 20 HA GLN 20 1.688 -2.860 1.335
157 HB2 GLN 20 HB2 GLN 20 0.793 -4.595 2.842
158 HB3 GLN 20 HB1 GLN 20 1.083 -5.804 1.603
159 HG2 GLN 20 HG2 GLN 20 3.450 -5.472 1.739
160 HG3 GLN 20 HG1 GLN 20 3.238 -4.107 2.833
161 HE21 GLN 20 HE21 GLN 20 1.121 -5.408 4.342
162 HE22 GLN 20 HE22 GLN 20 1.894 -6.609 5.318
163 H HMR 21 HN B3R 21 0.707 -5.319 -1.019
164 HA HMR 21 HB B3R 21 3.384 -4.996 -2.208
165 HB2 HMR 21 HG1 B3R 21 3.109 -7.300 -3.019
166 HB3 HMR 21 HG2 B3R 21 1.377 -7.277 -2.709
167 HG2 HMR 21 HD1 B3R 21 1.916 -7.112 -0.267
168 HG3 HMR 21 HD2 B3R 21 3.602 -7.410 -0.691
169 HD2 HMR 21 HE1 B3R 21 3.112 -9.569 -1.520
170 HD3 HMR 21 HE2 B3R 21 1.375 -9.260 -1.499
171 HE HMR 21 HF B3R 21 1.860 -9.019 1.065
172 HH1 HMR 21 HH11 B3R 21 3.160 -11.386 -1.167
173 HH21 HMR 21 HH21 B3R 21 2.772 -12.162 2.233
174 HH22 HMR 21 HH22 B3R 21 2.135 -10.607 2.662
175 HC1 HMR 21 HA1 B3R 21 1.955 -5.626 -4.402
176 HC2 HMR 21 HA2 B3R 21 0.636 -4.915 -3.478
177 HH2 HMR 21 HH12 B3R 21 3.356 -12.606 0.048
178 H HIS 22 HN HIS 22 0.559 -2.788 -3.115
179 HA HIS 22 HA HIS 22 1.962 -1.131 -4.962
180 HB2 HIS 22 HB2 HIS 22 -0.269 -0.499 -4.580
181 HB3 HIS 22 HB1 HIS 22 -0.100 -0.628 -2.831
182 HD1 HIS 22 HD1 HIS 22 0.562 1.753 -5.695
183 HD2 HIS 22 HD2 HIS 22 1.015 1.547 -1.555
184 HE1 HIS 22 HE1 HIS 22 1.270 4.075 -4.919
185 H LYS 23 HN LYS 23 1.885 -1.273 -1.387
186 HA LYS 23 HA LYS 23 3.589 0.826 -0.829
187 HB2 LYS 23 HB2 LYS 23 2.301 -0.541 0.840
188 HB3 LYS 23 HB1 LYS 23 3.525 -1.790 0.685
189 HG2 LYS 23 HG2 LYS 23 4.127 -0.635 2.609
190 HG3 LYS 23 HG1 LYS 23 5.200 0.011 1.368
191 HD2 LYS 23 HD2 LYS 23 4.370 1.842 2.686
192 HD3 LYS 23 HD1 LYS 23 3.631 1.922 1.086
193 HE2 LYS 23 HE2 LYS 23 1.583 0.946 1.938
194 HE3 LYS 23 HE1 LYS 23 2.321 0.721 3.524
195 HZ1 LYS 23 HZ1 LYS 23 2.545 3.139 3.691
196 HZ2 LYS 23 HZ2 LYS 23 0.934 2.668 3.524
197 HZ3 LYS 23 HZ3 LYS 23 1.763 3.321 2.201
198 H HMR 24 HN B3R 24 4.382 -2.520 -1.559
199 HA HMR 24 HB B3R 24 7.211 -1.793 -1.646
200 HB2 HMR 24 HG1 B3R 24 5.731 -4.480 -1.945
201 HB3 HMR 24 HG2 B3R 24 6.457 -3.897 -0.458
202 HG2 HMR 24 HD1 B3R 24 8.674 -4.020 -1.510
203 HG3 HMR 24 HD2 B3R 24 7.922 -4.678 -2.965
204 HD2 HMR 24 HE1 B3R 24 7.083 -6.576 -1.691
205 HD3 HMR 24 HE2 B3R 24 7.790 -5.912 -0.219
206 HE HMR 24 HF B3R 24 9.663 -6.370 -2.374
207 HH1 HMR 24 HH21 B3R 24 11.296 -7.918 -2.005
208 HH21 HMR 24 HH11 B3R 24 8.128 -7.674 0.484
209 HH22 HMR 24 HH12 B3R 24 9.375 -8.844 0.780
210 HC1 HMR 24 HA1 B3R 24 6.922 -3.403 -3.889
211 HC2 HMR 24 HA2 B3R 24 5.444 -2.460 -3.940
212 HH2 HMR 24 HH22 B3R 24 11.181 -8.983 -0.641
213 H THR 25 HN THR 25 5.569 -0.200 -4.106
214 HA THR 25 HA THR 25 7.772 0.547 -5.819
215 HB THR 25 HB THR 25 5.457 1.043 -6.512
216 HG1 THR 25 HG1 THR 25 7.097 2.342 -7.373
217 HG21 THR 25 HG21 THR 25 4.466 1.595 -4.351
218 HG22 THR 25 HG22 THR 25 4.254 2.927 -5.486
219 HG23 THR 25 HG23 THR 25 5.490 3.027 -4.235
220 H HIS 26 HN HIS 26 6.616 1.377 -2.600
221 HA HIS 26 HA HIS 26 8.529 3.577 -2.430
222 HB2 HIS 26 HB2 HIS 26 6.774 2.473 -0.230
223 HB3 HIS 26 HB1 HIS 26 7.663 3.988 -0.206
224 HD1 HIS 26 HD1 HIS 26 6.715 5.750 -2.265
225 HD2 HIS 26 HD2 HIS 26 4.225 2.770 -0.758
226 HE1 HIS 26 HE1 HIS 26 4.316 6.492 -2.738
227 HG B3T 27 HG B3T 27 9.792 -1.498 1.493
228 HOD1 B3T 27 HD1 B3T 27 7.313 -0.769 0.286
229 H1D2 B3T 27 HD21 B3T 27 8.462 -0.091 3.013
230 H2D2 B3T 27 HD22 B3T 27 8.270 1.100 1.728
231 H3D2 B3T 27 HD23 B3T 27 9.871 0.769 2.389
232 HB B3T 27 HB B3T 27 10.606 0.384 0.091
233 HN B3T 27 HN B3T 27 7.909 0.396 -1.083
234 HA B3T 27 HA1 B3T 27 10.033 -1.000 -2.154
235 HAA B3T 27 HA2 B3T 27 9.559 -2.182 -0.940
236 H GLY 28 HN GLY 28 11.193 -3.629 -1.287
237 HA2 GLY 28 HA2 GLY 28 13.354 -4.452 -1.361
238 HA3 GLY 28 HA1 GLY 28 13.951 -2.802 -1.350
239 H GLU 29 HN GLU 29 13.485 -1.662 0.832
240 HA GLU 29 HA GLU 29 14.966 -3.109 2.790
241 HB2 GLU 29 HB2 GLU 29 14.693 -1.062 4.159
242 HB3 GLU 29 HB1 GLU 29 15.288 -0.724 2.541
243 HG2 GLU 29 HG2 GLU 29 12.876 -0.225 1.927
244 HG3 GLU 29 HG1 GLU 29 12.553 -0.240 3.660
245 H LYS 30 HN LYS 30 11.682 -2.941 2.065
246 HA LYS 30 HA LYS 30 11.044 -4.379 4.516
247 HB2 LYS 30 HB2 LYS 30 10.472 -2.011 4.958
248 HB3 LYS 30 HB1 LYS 30 9.429 -2.009 3.546
249 HG2 LYS 30 HG2 LYS 30 8.004 -3.693 4.586
250 HG3 LYS 30 HG1 LYS 30 9.058 -3.707 6.002
251 HD2 LYS 30 HD2 LYS 30 8.557 -1.354 6.412
252 HD3 LYS 30 HD1 LYS 30 7.529 -1.312 4.976
253 HE2 LYS 30 HE2 LYS 30 7.082 -3.060 7.390
254 HE3 LYS 30 HE1 LYS 30 6.241 -1.547 7.062
255 HZ1 LYS 30 HZ1 LYS 30 5.349 -2.522 5.040
256 HZ2 LYS 30 HZ2 LYS 30 4.927 -3.453 6.389
257 HZ3 LYS 30 HZ3 LYS 30 6.159 -3.971 5.358
258 HN1 NH2 31 HN1 NH2 31 10.797 -6.225 3.347
259 HN2 NH2 31 HN2 NH2 31 9.573 -6.461 2.151
Start of MODEL 3
1 H2 PRO 1 HT1 PRO 1 -11.050 0.002 4.980
2 H3 PRO 1 HT2 PRO 1 -11.699 -1.268 4.188
3 HA PRO 1 HA PRO 1 -10.336 -1.167 2.585
4 HB2 PRO 1 HB2 PRO 1 -9.774 1.516 1.979
5 HB3 PRO 1 HB1 PRO 1 -10.915 0.460 1.126
6 HG2 PRO 1 HG2 PRO 1 -11.416 2.458 3.271
7 HG3 PRO 1 HG1 PRO 1 -12.441 2.005 1.898
8 HD2 PRO 1 HD2 PRO 1 -13.023 1.166 4.364
9 HD3 PRO 1 HD1 PRO 1 -13.248 0.098 2.969
10 H PHE 2 HN PHE 2 -8.056 -0.276 2.097
11 HA PHE 2 HA PHE 2 -6.731 0.475 4.621
12 HB2 PHE 2 HB2 PHE 2 -5.630 -1.366 2.480
13 HB3 PHE 2 HB1 PHE 2 -4.850 -0.945 4.001
14 HD1 PHE 2 HD1 PHE 2 -7.344 -3.017 2.378
15 HD2 PHE 2 HD2 PHE 2 -5.696 -1.844 6.122
16 HE1 PHE 2 HE1 PHE 2 -8.416 -4.953 3.456
17 HE2 PHE 2 HE2 PHE 2 -6.759 -3.779 7.201
18 HZ PHE 2 HZ PHE 2 -8.107 -5.341 5.871
19 HE3 9KK 3 HE3 MEB 3 -4.842 9.194 3.404
20 HE2 9KK 3 HE2 MEB 3 -3.377 8.314 2.968
21 HE1 9KK 3 HE1 MEB 3 -4.749 8.351 1.859
22 HD2 9KK 3 HD1 MEB 3 -4.694 7.047 4.579
23 HD3 9KK 3 HD2 MEB 3 -6.088 7.106 3.488
24 HG2 9KK 3 HG1 MEB 3 -4.828 5.871 1.796
25 HG3 9KK 3 HG2 MEB 3 -3.422 5.834 2.861
26 HB2 9KK 3 HB1 MEB 3 -4.655 4.521 4.481
27 HB3 9KK 3 HB2 MEB 3 -6.096 4.598 3.477
28 HA 9KK 3 HA MEB 3 -4.924 3.330 1.709
29 HM1 9KK 3 HM1 MEB 3 -4.988 1.091 5.228
30 HM3 9KK 3 HM3 MEB 3 -4.267 2.698 5.250
31 HM2 9KK 3 HM2 MEB 3 -6.016 2.517 5.381
32 H CYS 4 HN CYS 4 -3.023 3.883 0.862
33 HA CYS 4 HA CYS 4 -0.647 2.630 1.548
34 HB2 CYS 4 HB2 CYS 4 -0.749 3.431 -0.634
35 HB3 CYS 4 HB1 CYS 4 -1.329 5.017 -0.129
36 H THR 5 HN THR 5 -1.702 5.932 2.249
37 HA THR 5 HA THR 5 -1.313 7.324 3.979
38 HB THR 5 HB THR 5 0.249 5.127 5.348
39 HG1 THR 5 HG1 THR 5 -1.604 4.068 5.168
40 HG21 THR 5 HG21 THR 5 -1.437 7.407 6.403
41 HG22 THR 5 HG22 THR 5 0.326 7.329 6.426
42 HG23 THR 5 HG23 THR 5 -0.618 6.191 7.388
43 H TRP 6 HN TRP 6 0.844 6.462 1.810
44 HA TRP 6 HA TRP 6 3.219 7.638 2.932
45 HB2 TRP 6 HB2 TRP 6 3.161 5.918 1.050
46 HB3 TRP 6 HB1 TRP 6 2.621 7.223 0.007
47 HD1 TRP 6 HD1 TRP 6 4.414 9.169 -0.544
48 HE1 TRP 6 HE1 TRP 6 6.991 9.146 -0.501
49 HE3 TRP 6 HE3 TRP 6 5.132 4.970 2.268
50 HZ2 TRP 6 HZ2 TRP 6 9.051 7.546 0.585
51 HZ3 TRP 6 HZ3 TRP 6 7.430 4.260 2.769
52 HH2 TRP 6 HH2 TRP 6 9.346 5.519 1.944
53 H AIB 7 HN AIB 7 3.905 9.684 2.725
54 HB11 AIB 7 HB11 AIB 7 4.983 11.912 2.185
55 HB12 AIB 7 HB12 AIB 7 4.225 11.883 3.777
56 HB13 AIB 7 HB13 AIB 7 3.943 13.243 2.692
57 HB21 AIB 7 HB21 AIB 7 0.810 11.360 2.609
58 HB22 AIB 7 HB22 AIB 7 1.551 12.929 2.930
59 HB23 AIB 7 HB23 AIB 7 1.849 11.574 4.018
60 H GLY 8 HN GLY 8 0.812 12.395 1.009
61 HA2 GLY 8 HA2 GLY 8 0.490 13.621 -0.930
62 HA3 GLY 8 HA1 GLY 8 2.198 13.440 -1.297
63 H CYS 9 HN CYS 9 0.886 10.429 -0.601
64 HA CYS 9 HA CYS 9 0.933 9.760 -3.428
65 HB2 CYS 9 HB2 CYS 9 2.060 8.360 -1.664
66 HB3 CYS 9 HB1 CYS 9 0.461 7.903 -1.090
67 H GLY 10 HN GLY 10 -1.335 9.073 -0.743
68 HA2 GLY 10 HA2 GLY 10 -3.631 9.096 -0.693
69 HA3 GLY 10 HA1 GLY 10 -3.578 10.064 -2.155
70 H LYS 11 HN LYS 11 -2.981 6.706 -1.142
71 HA LYS 11 HA LYS 11 -4.613 5.833 -3.414
72 HB2 LYS 11 HB2 LYS 11 -1.965 4.650 -2.552
73 HB3 LYS 11 HB1 LYS 11 -3.043 3.917 -3.731
74 HG2 LYS 11 HG2 LYS 11 -1.895 6.675 -4.059
75 HG3 LYS 11 HG1 LYS 11 -1.103 5.220 -4.667
76 HD2 LYS 11 HD2 LYS 11 -2.974 4.729 -6.088
77 HD3 LYS 11 HD1 LYS 11 -3.915 6.037 -5.378
78 HE2 LYS 11 HE2 LYS 11 -1.351 6.412 -6.918
79 HE3 LYS 11 HE1 LYS 11 -2.964 6.583 -7.605
80 HZ1 LYS 11 HZ1 LYS 11 -3.379 8.343 -5.929
81 HZ2 LYS 11 HZ2 LYS 11 -2.159 8.730 -7.031
82 HZ3 LYS 11 HZ3 LYS 11 -1.753 8.246 -5.463
83 HA MMO 12 HA MER 12 -5.910 2.936 -0.238
84 HCB1 MMO 12 HB1 MER 12 -8.387 3.288 -0.103
85 HCB2 MMO 12 HB2 MER 12 -8.282 4.274 -1.554
86 HCG1 MMO 12 HG1 MER 12 -6.792 5.827 -0.372
87 HCG2 MMO 12 HG2 MER 12 -6.952 4.846 1.086
88 HCD1 MMO 12 HD1 MER 12 -8.449 6.767 1.158
89 HCD2 MMO 12 HD2 MER 12 -9.352 5.254 1.111
90 HH21 MMO 12 HH11 MER 12 -10.171 7.741 1.363
91 HH22 MMO 12 HH12 MER 12 -11.316 8.726 0.513
92 HH11 MMO 12 HH21 MER 12 -11.642 8.434 -1.741
93 HC1 MMO 12 HM1 MER 12 -6.629 5.504 -3.313
94 HC2 MMO 12 HM2 MER 12 -7.256 3.865 -3.484
95 HC3 MMO 12 HM3 MER 12 -5.651 4.264 -4.096
96 HE MMO 12 HE MER 12 -9.244 5.929 -1.491
97 HH12 MMO 12 HH22 MER 12 -10.755 7.214 -2.600
98 H PHE 13 HN PHE 13 -6.345 0.839 -0.164
99 HA PHE 13 HA PHE 13 -7.373 -0.468 -2.598
100 HB2 PHE 13 HB2 PHE 13 -5.090 -1.379 -0.830
101 HB3 PHE 13 HB1 PHE 13 -5.741 -2.290 -2.186
102 HD1 PHE 13 HD1 PHE 13 -5.092 -1.817 -4.401
103 HD2 PHE 13 HD2 PHE 13 -3.942 0.788 -1.242
104 HE1 PHE 13 HE1 PHE 13 -3.542 -0.673 -5.921
105 HE2 PHE 13 HE2 PHE 13 -2.381 1.937 -2.758
106 HZ PHE 13 HZ PHE 13 -2.210 1.258 -5.093
107 H THR 14 HN THR 14 -8.500 -2.457 -2.247
108 HA THR 14 HA THR 14 -9.839 -2.461 0.345
109 HB THR 14 HB THR 14 -11.208 -2.394 -1.729
110 HG1 THR 14 HG1 THR 14 -11.466 -4.629 0.016
111 HG21 THR 14 HG21 THR 14 -10.193 -5.207 -2.149
112 HG22 THR 14 HG22 THR 14 -9.788 -3.811 -3.147
113 HG23 THR 14 HG23 THR 14 -11.449 -4.406 -3.094
114 H ARG 15 HN ARG 15 -7.199 -3.917 -0.855
115 HA ARG 15 HA ARG 15 -7.558 -6.227 0.918
116 HB2 ARG 15 HB2 ARG 15 -6.349 -6.217 -1.847
117 HB3 ARG 15 HB1 ARG 15 -6.077 -7.514 -0.692
118 HG2 ARG 15 HG2 ARG 15 -8.383 -8.092 -0.678
119 HG3 ARG 15 HG1 ARG 15 -8.808 -6.652 -1.603
120 HD2 ARG 15 HD2 ARG 15 -8.814 -8.653 -3.008
121 HD3 ARG 15 HD1 ARG 15 -7.577 -7.510 -3.523
122 HE ARG 15 HE ARG 15 -6.491 -9.404 -1.722
123 HH11 ARG 15 HH11 ARG 15 -7.646 -9.115 -5.012
124 HH12 ARG 15 HH12 ARG 15 -6.573 -10.332 -5.627
125 HH21 ARG 15 HH21 ARG 15 -5.078 -10.995 -2.527
126 HH22 ARG 15 HH22 ARG 15 -5.110 -11.400 -4.215
127 H SER 16 HN SER 16 -6.101 -6.255 2.456
128 HA SER 16 HA SER 16 -4.162 -4.243 2.712
129 HB2 SER 16 HB2 SER 16 -3.400 -5.671 4.688
130 HB3 SER 16 HB1 SER 16 -5.084 -5.141 4.704
131 HG SER 16 HG SER 16 -4.012 -7.686 4.409
132 HG3 B3D 17 HG2 B3D 17 -1.624 -8.953 2.670
133 HG2 B3D 17 HG1 B3D 17 -2.543 -9.771 1.415
134 HB B3D 17 HB B3D 17 -1.147 -7.048 0.999
135 H B3D 17 HN B3D 17 -3.964 -7.580 1.655
136 HA1 B3D 17 HA1 B3D 17 -1.896 -8.978 -0.811
137 HA2 B3D 17 HA2 B3D 17 -3.406 -8.095 -0.641
138 H GLU 18 HN GLU 18 -3.704 -6.388 -1.809
139 HA GLU 18 HA GLU 18 -1.675 -5.611 -3.684
140 HB2 GLU 18 HB2 GLU 18 -4.508 -4.643 -3.274
141 HB3 GLU 18 HB1 GLU 18 -3.468 -4.151 -4.604
142 HG2 GLU 18 HG2 GLU 18 -4.348 -6.972 -4.037
143 HG3 GLU 18 HG1 GLU 18 -5.054 -5.902 -5.244
144 H LEU 19 HN LEU 19 -3.019 -4.355 -0.737
145 HA LEU 19 HA LEU 19 -2.093 -1.694 -1.032
146 HB2 LEU 19 HB2 LEU 19 -3.849 -2.347 0.545
147 HB3 LEU 19 HB1 LEU 19 -2.704 -3.312 1.441
148 HG LEU 19 HG LEU 19 -3.430 -0.968 2.317
149 HD11 LEU 19 HD11 LEU 19 -1.301 -0.714 3.449
150 HD12 LEU 19 HD12 LEU 19 -0.537 -1.799 2.289
151 HD13 LEU 19 HD13 LEU 19 -1.780 -2.407 3.382
152 HD21 LEU 19 HD21 LEU 19 -1.219 -0.197 0.418
153 HD22 LEU 19 HD22 LEU 19 -1.943 0.842 1.645
154 HD23 LEU 19 HD23 LEU 19 -2.911 0.275 0.289
155 H GLN 20 HN GLN 20 -0.778 -4.482 0.753
156 HA GLN 20 HA GLN 20 1.645 -3.178 1.425
157 HB2 GLN 20 HB2 GLN 20 0.734 -5.138 2.649
158 HB3 GLN 20 HB1 GLN 20 1.118 -6.144 1.260
159 HG2 GLN 20 HG2 GLN 20 3.489 -5.536 1.506
160 HG3 GLN 20 HG1 GLN 20 3.080 -4.611 2.946
161 HE21 GLN 20 HE21 GLN 20 2.473 -5.714 4.829
162 HE22 GLN 20 HE22 GLN 20 2.815 -7.396 5.043
163 H HMR 21 HN B3R 21 0.864 -5.624 -1.061
164 HA HMR 21 HB B3R 21 3.455 -4.985 -2.296
165 HB2 HMR 21 HG1 B3R 21 3.176 -7.151 -3.454
166 HB3 HMR 21 HG2 B3R 21 1.475 -7.228 -3.029
167 HG2 HMR 21 HD1 B3R 21 2.641 -8.809 -1.696
168 HG3 HMR 21 HD2 B3R 21 2.132 -7.484 -0.652
169 HD2 HMR 21 HE1 B3R 21 4.371 -6.531 -0.739
170 HD3 HMR 21 HE2 B3R 21 4.889 -7.826 -1.816
171 HE HMR 21 HF B3R 21 3.900 -8.409 0.904
172 HH1 HMR 21 HH11 B3R 21 6.407 -8.624 -1.543
173 HH21 HMR 21 HH21 B3R 21 6.689 -10.446 1.433
174 HH22 HMR 21 HH22 B3R 21 5.185 -9.884 2.095
175 HC1 HMR 21 HA1 B3R 21 1.967 -5.393 -4.517
176 HC2 HMR 21 HA2 B3R 21 0.683 -4.787 -3.480
177 HH2 HMR 21 HH12 B3R 21 7.377 -9.734 -0.628
178 H HIS 22 HN HIS 22 0.584 -2.695 -2.962
179 HA HIS 22 HA HIS 22 1.879 -0.919 -4.777
180 HB2 HIS 22 HB2 HIS 22 -0.413 -0.487 -4.247
181 HB3 HIS 22 HB1 HIS 22 -0.075 -0.473 -2.520
182 HD1 HIS 22 HD1 HIS 22 -0.029 1.737 -5.546
183 HD2 HIS 22 HD2 HIS 22 1.210 1.825 -1.569
184 HE1 HIS 22 HE1 HIS 22 0.644 4.138 -5.046
185 H LYS 23 HN LYS 23 1.871 -1.113 -1.191
186 HA LYS 23 HA LYS 23 3.553 1.029 -0.704
187 HB2 LYS 23 HB2 LYS 23 2.359 -0.150 1.080
188 HB3 LYS 23 HB1 LYS 23 3.384 -1.558 0.853
189 HG2 LYS 23 HG2 LYS 23 4.013 -0.208 2.814
190 HG3 LYS 23 HG1 LYS 23 5.313 -0.356 1.634
191 HD2 LYS 23 HD2 LYS 23 5.148 1.925 2.531
192 HD3 LYS 23 HD1 LYS 23 4.839 1.879 0.795
193 HE2 LYS 23 HE2 LYS 23 3.240 3.351 1.823
194 HE3 LYS 23 HE1 LYS 23 2.398 1.899 1.288
195 HZ1 LYS 23 HZ1 LYS 23 2.435 1.074 3.549
196 HZ2 LYS 23 HZ2 LYS 23 1.702 2.596 3.501
197 HZ3 LYS 23 HZ3 LYS 23 3.287 2.439 4.067
198 H HMR 24 HN B3R 24 4.436 -2.356 -1.260
199 HA HMR 24 HB B3R 24 7.200 -1.453 -1.593
200 HB2 HMR 24 HG1 B3R 24 5.942 -4.263 -1.470
201 HB3 HMR 24 HG2 B3R 24 6.807 -3.473 -0.161
202 HG2 HMR 24 HD1 B3R 24 8.852 -3.506 -1.550
203 HG3 HMR 24 HD2 B3R 24 7.965 -4.422 -2.767
204 HD2 HMR 24 HE1 B3R 24 7.498 -6.144 -1.029
205 HD3 HMR 24 HE2 B3R 24 8.576 -5.264 0.054
206 HE HMR 24 HF B3R 24 9.908 -5.793 -2.367
207 HH1 HMR 24 HH21 B3R 24 11.458 -7.461 -2.503
208 HH21 HMR 24 HH11 B3R 24 8.753 -7.452 0.495
209 HH22 HMR 24 HH12 B3R 24 9.944 -8.706 0.405
210 HC1 HMR 24 HA1 B3R 24 6.810 -3.323 -3.645
211 HC2 HMR 24 HA2 B3R 24 5.333 -2.375 -3.675
212 HH2 HMR 24 HH22 B3R 24 11.482 -8.711 -1.303
213 H THR 25 HN THR 25 5.423 -0.170 -4.105
214 HA THR 25 HA THR 25 7.579 0.425 -5.944
215 HB THR 25 HB THR 25 5.153 0.764 -6.531
216 HG1 THR 25 HG1 THR 25 7.029 1.860 -7.545
217 HG21 THR 25 HG21 THR 25 4.106 2.879 -5.825
218 HG22 THR 25 HG22 THR 25 5.436 3.148 -4.701
219 HG23 THR 25 HG23 THR 25 4.354 1.777 -4.474
220 H HIS 26 HN HIS 26 6.544 1.421 -2.766
221 HA HIS 26 HA HIS 26 8.358 3.717 -2.823
222 HB2 HIS 26 HB2 HIS 26 6.655 2.702 -0.539
223 HB3 HIS 26 HB1 HIS 26 7.559 4.206 -0.564
224 HD1 HIS 26 HD1 HIS 26 6.637 5.882 -2.725
225 HD2 HIS 26 HD2 HIS 26 4.093 3.054 -1.014
226 HE1 HIS 26 HE1 HIS 26 4.248 6.659 -3.196
227 HG B3T 27 HG B3T 27 10.126 -0.301 1.914
228 HOD1 B3T 27 HD1 B3T 27 8.129 -1.199 1.503
229 H1D2 B3T 27 HD21 B3T 27 8.752 2.352 1.491
230 H2D2 B3T 27 HD22 B3T 27 10.454 2.114 1.879
231 H3D2 B3T 27 HD23 B3T 27 9.214 1.676 3.053
232 HB B3T 27 HB B3T 27 10.681 0.795 -0.188
233 HN B3T 27 HN B3T 27 7.801 0.834 -0.827
234 HA B3T 27 HA1 B3T 27 9.549 -1.063 -1.700
235 HAA B3T 27 HA2 B3T 27 9.046 -1.702 -0.142
236 H GLY 28 HN GLY 28 11.025 -2.566 -2.299
237 HA2 GLY 28 HA2 GLY 28 13.104 -3.529 -2.422
238 HA3 GLY 28 HA1 GLY 28 13.633 -2.364 -1.220
239 H GLU 29 HN GLU 29 13.856 -2.986 0.879
240 HA GLU 29 HA GLU 29 13.830 -5.819 1.424
241 HB2 GLU 29 HB2 GLU 29 14.509 -3.467 3.199
242 HB3 GLU 29 HB1 GLU 29 14.745 -5.149 3.631
243 HG2 GLU 29 HG2 GLU 29 16.083 -3.767 1.323
244 HG3 GLU 29 HG1 GLU 29 16.807 -4.031 2.908
245 H LYS 30 HN LYS 30 11.846 -3.049 2.111
246 HA LYS 30 HA LYS 30 10.327 -4.555 4.118
247 HB2 LYS 30 HB2 LYS 30 10.252 -1.622 3.392
248 HB3 LYS 30 HB1 LYS 30 9.252 -2.372 4.626
249 HG2 LYS 30 HG2 LYS 30 11.248 -2.977 5.885
250 HG3 LYS 30 HG1 LYS 30 12.261 -2.241 4.641
251 HD2 LYS 30 HD2 LYS 30 11.268 -0.066 5.091
252 HD3 LYS 30 HD1 LYS 30 10.194 -0.788 6.294
253 HE2 LYS 30 HE2 LYS 30 12.136 -1.458 7.620
254 HE3 LYS 30 HE1 LYS 30 13.206 -0.735 6.421
255 HZ1 LYS 30 HZ1 LYS 30 12.790 0.691 8.373
256 HZ2 LYS 30 HZ2 LYS 30 11.158 0.776 7.943
257 HZ3 LYS 30 HZ3 LYS 30 12.337 1.414 6.915
258 HN1 NH2 31 HN1 NH2 31 9.263 -5.926 2.719
259 HN2 NH2 31 HN2 NH2 31 7.964 -5.385 1.713
Start of MODEL 4
1 H2 PRO 1 HT1 PRO 1 -11.370 1.142 4.365
2 H3 PRO 1 HT2 PRO 1 -12.286 -0.104 3.856
3 HA PRO 1 HA PRO 1 -10.880 -0.724 2.423
4 HB2 PRO 1 HB2 PRO 1 -10.129 1.942 1.367
5 HB3 PRO 1 HB1 PRO 1 -10.588 0.467 0.496
6 HG2 PRO 1 HG2 PRO 1 -12.292 2.512 0.773
7 HG3 PRO 1 HG1 PRO 1 -12.846 0.829 0.809
8 HD2 PRO 1 HD2 PRO 1 -12.462 2.751 3.066
9 HD3 PRO 1 HD1 PRO 1 -13.709 1.517 2.844
10 H PHE 2 HN PHE 2 -8.533 -0.729 2.022
11 HA PHE 2 HA PHE 2 -7.139 0.096 4.429
12 HB2 PHE 2 HB2 PHE 2 -6.253 -1.553 2.049
13 HB3 PHE 2 HB1 PHE 2 -5.258 -1.234 3.467
14 HD1 PHE 2 HD1 PHE 2 -8.033 -3.134 2.114
15 HD2 PHE 2 HD2 PHE 2 -5.823 -2.229 5.633
16 HE1 PHE 2 HE1 PHE 2 -9.013 -5.093 3.230
17 HE2 PHE 2 HE2 PHE 2 -6.798 -4.189 6.754
18 HZ PHE 2 HZ PHE 2 -8.374 -5.622 5.570
19 HE3 9KK 3 HE3 MEB 3 -6.724 7.159 3.101
20 HE2 9KK 3 HE2 MEB 3 -6.782 7.827 4.732
21 HE1 9KK 3 HE1 MEB 3 -5.404 6.849 4.228
22 HD2 9KK 3 HD1 MEB 3 -6.898 5.550 5.648
23 HD3 9KK 3 HD2 MEB 3 -8.247 5.895 4.558
24 HG2 9KK 3 HG1 MEB 3 -7.373 3.679 4.090
25 HG3 9KK 3 HG2 MEB 3 -7.024 4.756 2.740
26 HB2 9KK 3 HB1 MEB 3 -4.755 5.094 3.622
27 HB3 9KK 3 HB2 MEB 3 -5.107 3.959 4.917
28 HA 9KK 3 HA MEB 3 -5.178 3.252 1.976
29 HM1 9KK 3 HM1 MEB 3 -4.532 2.040 5.369
30 HM3 9KK 3 HM3 MEB 3 -6.274 1.810 5.510
31 HM2 9KK 3 HM2 MEB 3 -5.238 0.457 5.055
32 H CYS 4 HN CYS 4 -3.228 3.956 1.305
33 HA CYS 4 HA CYS 4 -0.861 2.690 2.261
34 HB2 CYS 4 HB2 CYS 4 -0.988 3.329 -0.076
35 HB3 CYS 4 HB1 CYS 4 -1.258 5.014 0.363
36 H THR 5 HN THR 5 -1.908 6.101 2.268
37 HA THR 5 HA THR 5 -1.447 7.835 3.658
38 HB THR 5 HB THR 5 -0.944 5.863 5.872
39 HG1 THR 5 HG1 THR 5 -3.465 6.192 5.929
40 HG21 THR 5 HG21 THR 5 -2.151 7.519 7.204
41 HG22 THR 5 HG22 THR 5 -2.435 8.493 5.761
42 HG23 THR 5 HG23 THR 5 -0.793 8.270 6.367
43 H TRP 6 HN TRP 6 0.712 6.840 2.153
44 HA TRP 6 HA TRP 6 3.062 7.122 3.858
45 HB2 TRP 6 HB2 TRP 6 2.929 5.509 1.890
46 HB3 TRP 6 HB1 TRP 6 2.925 6.910 0.844
47 HD1 TRP 6 HD1 TRP 6 5.230 8.386 0.785
48 HE1 TRP 6 HE1 TRP 6 7.670 7.649 1.147
49 HE3 TRP 6 HE3 TRP 6 4.392 3.925 3.128
50 HZ2 TRP 6 HZ2 TRP 6 9.051 5.456 2.259
51 HZ3 TRP 6 HZ3 TRP 6 6.327 2.566 3.798
52 HH2 TRP 6 HH2 TRP 6 8.605 3.315 3.371
53 H AIB 7 HN AIB 7 4.643 8.830 3.280
54 HB11 AIB 7 HB11 AIB 7 5.909 12.123 2.758
55 HB12 AIB 7 HB12 AIB 7 6.285 10.479 2.247
56 HB13 AIB 7 HB13 AIB 7 5.940 10.817 3.942
57 HB21 AIB 7 HB21 AIB 7 2.386 11.446 3.565
58 HB22 AIB 7 HB22 AIB 7 3.602 12.714 3.437
59 HB23 AIB 7 HB23 AIB 7 3.765 11.456 4.662
60 H GLY 8 HN GLY 8 2.211 12.137 1.801
61 HA2 GLY 8 HA2 GLY 8 1.723 13.200 -0.199
62 HA3 GLY 8 HA1 GLY 8 3.262 12.642 -0.839
63 H CYS 9 HN CYS 9 1.345 10.178 0.545
64 HA CYS 9 HA CYS 9 0.163 9.474 -2.032
65 HB2 CYS 9 HB2 CYS 9 2.442 8.489 -1.939
66 HB3 CYS 9 HB1 CYS 9 1.970 7.627 -0.487
67 H GLY 10 HN GLY 10 -1.880 9.779 -1.078
68 HA2 GLY 10 HA2 GLY 10 -2.570 8.060 1.202
69 HA3 GLY 10 HA1 GLY 10 -3.527 9.404 0.599
70 H LYS 11 HN LYS 11 -2.111 6.679 -1.136
71 HA LYS 11 HA LYS 11 -4.363 6.227 -2.755
72 HB2 LYS 11 HB2 LYS 11 -2.007 4.458 -2.091
73 HB3 LYS 11 HB1 LYS 11 -3.181 4.093 -3.345
74 HG2 LYS 11 HG2 LYS 11 -1.596 6.639 -3.338
75 HG3 LYS 11 HG1 LYS 11 -0.987 5.149 -4.062
76 HD2 LYS 11 HD2 LYS 11 -2.970 5.066 -5.509
77 HD3 LYS 11 HD1 LYS 11 -3.537 6.582 -4.804
78 HE2 LYS 11 HE2 LYS 11 -1.651 7.769 -5.675
79 HE3 LYS 11 HE1 LYS 11 -0.886 6.271 -6.198
80 HZ1 LYS 11 HZ1 LYS 11 -1.907 7.414 -8.046
81 HZ2 LYS 11 HZ2 LYS 11 -3.411 7.395 -7.278
82 HZ3 LYS 11 HZ3 LYS 11 -2.694 5.942 -7.768
83 HA MMO 12 HA MER 12 -6.211 3.074 -0.128
84 HCB1 MMO 12 HB1 MER 12 -8.669 3.328 -0.523
85 HCB2 MMO 12 HB2 MER 12 -8.300 4.349 -1.905
86 HCG1 MMO 12 HG1 MER 12 -7.229 5.970 -0.457
87 HCG2 MMO 12 HG2 MER 12 -7.506 4.929 0.938
88 HCD1 MMO 12 HD1 MER 12 -9.184 6.667 0.879
89 HCD2 MMO 12 HD2 MER 12 -9.932 5.102 0.556
90 HH21 MMO 12 HH11 MER 12 -11.689 6.091 0.572
91 HH22 MMO 12 HH12 MER 12 -12.954 6.654 -0.473
92 HH11 MMO 12 HH21 MER 12 -12.471 7.321 -2.611
93 HC1 MMO 12 HM1 MER 12 -5.268 4.675 -3.815
94 HC2 MMO 12 HM2 MER 12 -6.448 5.778 -3.104
95 HC3 MMO 12 HM3 MER 12 -6.924 4.138 -3.544
96 HE MMO 12 HE MER 12 -9.174 6.524 -1.824
97 HH12 MMO 12 HH22 MER 12 -10.835 7.276 -3.196
98 H PHE 13 HN PHE 13 -6.812 0.981 -0.159
99 HA PHE 13 HA PHE 13 -7.214 -0.322 -2.756
100 HB2 PHE 13 HB2 PHE 13 -5.176 -1.122 -0.669
101 HB3 PHE 13 HB1 PHE 13 -5.596 -2.091 -2.079
102 HD1 PHE 13 HD1 PHE 13 -4.838 -1.496 -4.262
103 HD2 PHE 13 HD2 PHE 13 -3.955 0.972 -0.911
104 HE1 PHE 13 HE1 PHE 13 -3.152 -0.309 -5.592
105 HE2 PHE 13 HE2 PHE 13 -2.258 2.165 -2.235
106 HZ PHE 13 HZ PHE 13 -1.941 1.635 -4.583
107 H THR 14 HN THR 14 -7.873 -2.621 -2.484
108 HA THR 14 HA THR 14 -10.047 -2.647 -0.564
109 HB THR 14 HB THR 14 -9.450 -4.634 -2.765
110 HG1 THR 14 HG1 THR 14 -9.772 -2.673 -3.756
111 HG21 THR 14 HG21 THR 14 -11.018 -5.464 -1.076
112 HG22 THR 14 HG22 THR 14 -11.850 -5.143 -2.598
113 HG23 THR 14 HG23 THR 14 -11.995 -4.007 -1.257
114 H ARG 15 HN ARG 15 -7.075 -4.418 -1.208
115 HA ARG 15 HA ARG 15 -7.610 -6.009 1.216
116 HB2 ARG 15 HB2 ARG 15 -6.050 -6.762 -1.249
117 HB3 ARG 15 HB1 ARG 15 -6.066 -7.706 0.229
118 HG2 ARG 15 HG2 ARG 15 -8.461 -8.058 -0.004
119 HG3 ARG 15 HG1 ARG 15 -8.465 -7.089 -1.481
120 HD2 ARG 15 HD2 ARG 15 -6.949 -8.672 -2.533
121 HD3 ARG 15 HD1 ARG 15 -6.889 -9.622 -1.052
122 HE ARG 15 HE ARG 15 -9.561 -9.393 -1.864
123 HH11 ARG 15 HH11 ARG 15 -6.566 -10.881 -2.882
124 HH12 ARG 15 HH12 ARG 15 -7.344 -12.204 -3.688
125 HH21 ARG 15 HH21 ARG 15 -10.596 -11.139 -2.922
126 HH22 ARG 15 HH22 ARG 15 -9.637 -12.348 -3.715
127 H SER 16 HN SER 16 -6.008 -6.274 2.689
128 HA SER 16 HA SER 16 -4.171 -4.153 2.978
129 HB2 SER 16 HB2 SER 16 -3.339 -5.551 4.928
130 HB3 SER 16 HB1 SER 16 -5.056 -5.154 4.950
131 HG SER 16 HG SER 16 -3.899 -7.564 4.959
132 HG3 B3D 17 HG2 B3D 17 -1.354 -8.566 2.858
133 HG2 B3D 17 HG1 B3D 17 -2.136 -9.550 1.629
134 HB B3D 17 HB B3D 17 -1.094 -6.703 1.061
135 H B3D 17 HN B3D 17 -3.847 -7.433 1.778
136 HA1 B3D 17 HA1 B3D 17 -1.688 -8.788 -0.616
137 HA2 B3D 17 HA2 B3D 17 -3.292 -8.096 -0.405
138 H GLU 18 HN GLU 18 -3.852 -6.445 -1.575
139 HA GLU 18 HA GLU 18 -2.251 -5.462 -3.666
140 HB2 GLU 18 HB2 GLU 18 -4.729 -4.201 -2.485
141 HB3 GLU 18 HB1 GLU 18 -4.085 -3.931 -4.098
142 HG2 GLU 18 HG2 GLU 18 -4.597 -6.204 -4.724
143 HG3 GLU 18 HG1 GLU 18 -5.124 -6.564 -3.083
144 H LEU 19 HN LEU 19 -3.153 -4.147 -0.509
145 HA LEU 19 HA LEU 19 -1.999 -1.608 -0.863
146 HB2 LEU 19 HB2 LEU 19 -3.677 -2.168 0.851
147 HB3 LEU 19 HB1 LEU 19 -2.504 -3.169 1.673
148 HG LEU 19 HG LEU 19 -3.017 -0.827 2.610
149 HD11 LEU 19 HD11 LEU 19 -1.223 -2.214 3.453
150 HD12 LEU 19 HD12 LEU 19 -0.710 -0.529 3.363
151 HD13 LEU 19 HD13 LEU 19 -0.170 -1.682 2.142
152 HD21 LEU 19 HD21 LEU 19 -2.820 0.376 0.500
153 HD22 LEU 19 HD22 LEU 19 -1.116 -0.067 0.402
154 HD23 LEU 19 HD23 LEU 19 -1.684 0.979 1.700
155 H GLN 20 HN GLN 20 -0.751 -4.449 0.906
156 HA GLN 20 HA GLN 20 1.742 -3.288 1.496
157 HB2 GLN 20 HB2 GLN 20 0.783 -5.254 2.681
158 HB3 GLN 20 HB1 GLN 20 1.108 -6.232 1.257
159 HG2 GLN 20 HG2 GLN 20 2.907 -6.708 2.600
160 HG3 GLN 20 HG1 GLN 20 3.544 -5.444 1.554
161 HE21 GLN 20 HE21 GLN 20 1.969 -3.388 3.079
162 HE22 GLN 20 HE22 GLN 20 2.873 -3.140 4.529
163 H HMR 21 HN B3R 21 0.869 -5.638 -1.063
164 HA HMR 21 HB B3R 21 3.387 -4.809 -2.337
165 HB2 HMR 21 HG1 B3R 21 3.292 -7.064 -3.477
166 HB3 HMR 21 HG2 B3R 21 1.762 -7.405 -2.680
167 HG2 HMR 21 HD1 B3R 21 2.858 -7.357 -0.514
168 HG3 HMR 21 HD2 B3R 21 4.393 -6.964 -1.289
169 HD2 HMR 21 HE1 B3R 21 4.366 -9.093 -2.465
170 HD3 HMR 21 HE2 B3R 21 2.813 -9.490 -1.730
171 HE HMR 21 HF B3R 21 4.237 -9.119 0.445
172 HH1 HMR 21 HH11 B3R 21 5.141 -10.800 -2.491
173 HH21 HMR 21 HH21 B3R 21 6.552 -11.711 0.586
174 HH22 HMR 21 HH22 B3R 21 5.704 -10.504 1.498
175 HC1 HMR 21 HA1 B3R 21 1.861 -5.595 -4.475
176 HC2 HMR 21 HA2 B3R 21 0.607 -4.937 -3.425
177 HH2 HMR 21 HH12 B3R 21 6.233 -11.878 -1.683
178 H HIS 22 HN HIS 22 0.612 -2.816 -2.882
179 HA HIS 22 HA HIS 22 1.800 -1.050 -4.793
180 HB2 HIS 22 HB2 HIS 22 -0.403 -0.508 -4.142
181 HB3 HIS 22 HB1 HIS 22 -0.024 -0.667 -2.432
182 HD1 HIS 22 HD1 HIS 22 0.272 1.767 -5.312
183 HD2 HIS 22 HD2 HIS 22 1.135 1.531 -1.238
184 HE1 HIS 22 HE1 HIS 22 0.922 4.113 -4.564
185 H LYS 23 HN LYS 23 2.039 -1.349 -1.229
186 HA LYS 23 HA LYS 23 3.819 0.665 -0.688
187 HB2 LYS 23 HB2 LYS 23 3.650 -2.079 0.556
188 HB3 LYS 23 HB1 LYS 23 4.689 -0.807 1.180
189 HG2 LYS 23 HG2 LYS 23 1.708 -0.540 0.879
190 HG3 LYS 23 HG1 LYS 23 2.514 -1.053 2.363
191 HD2 LYS 23 HD2 LYS 23 3.817 1.086 2.291
192 HD3 LYS 23 HD1 LYS 23 2.793 1.592 0.946
193 HE2 LYS 23 HE2 LYS 23 0.834 1.505 2.314
194 HE3 LYS 23 HE1 LYS 23 1.733 0.774 3.641
195 HZ1 LYS 23 HZ1 LYS 23 3.012 2.805 3.858
196 HZ2 LYS 23 HZ2 LYS 23 1.359 3.132 4.010
197 HZ3 LYS 23 HZ3 LYS 23 2.165 3.509 2.571
198 H HMR 24 HN B3R 24 4.623 -2.648 -1.631
199 HA HMR 24 HB B3R 24 7.384 -1.808 -2.012
200 HB2 HMR 24 HG1 B3R 24 5.942 -4.495 -2.438
201 HB3 HMR 24 HG2 B3R 24 6.833 -4.046 -0.994
202 HG2 HMR 24 HD1 B3R 24 8.900 -3.955 -2.342
203 HG3 HMR 24 HD2 B3R 24 7.975 -4.532 -3.731
204 HD2 HMR 24 HE1 B3R 24 7.331 -6.523 -2.418
205 HD3 HMR 24 HE2 B3R 24 8.372 -5.962 -1.112
206 HE HMR 24 HF B3R 24 9.906 -6.089 -3.440
207 HH1 HMR 24 HH21 B3R 24 11.305 -7.860 -3.831
208 HH21 HMR 24 HH11 B3R 24 8.219 -8.237 -1.250
209 HH22 HMR 24 HH12 B3R 24 9.278 -9.580 -1.540
210 HC1 HMR 24 HA1 B3R 24 6.868 -3.185 -4.383
211 HC2 HMR 24 HA2 B3R 24 5.408 -2.232 -4.179
212 HH2 HMR 24 HH22 B3R 24 11.032 -9.362 -3.008
213 H THR 25 HN THR 25 5.472 -0.034 -4.354
214 HA THR 25 HA THR 25 7.604 0.887 -6.058
215 HB THR 25 HB THR 25 5.286 1.417 -6.639
216 HG1 THR 25 HG1 THR 25 6.971 2.865 -7.287
217 HG21 THR 25 HG21 THR 25 4.040 3.128 -5.385
218 HG22 THR 25 HG22 THR 25 5.295 3.119 -4.147
219 HG23 THR 25 HG23 THR 25 4.318 1.677 -4.422
220 H HIS 26 HN HIS 26 6.523 1.487 -2.764
221 HA HIS 26 HA HIS 26 8.307 3.746 -2.440
222 HB2 HIS 26 HB2 HIS 26 6.728 2.203 -0.369
223 HB3 HIS 26 HB1 HIS 26 7.617 3.690 -0.068
224 HD1 HIS 26 HD1 HIS 26 6.654 5.798 -1.748
225 HD2 HIS 26 HD2 HIS 26 4.143 2.615 -0.784
226 HE1 HIS 26 HE1 HIS 26 4.268 6.617 -2.100
227 HG B3T 27 HG B3T 27 10.496 -1.369 0.943
228 HOD1 B3T 27 HD1 B3T 27 8.775 -2.489 0.408
229 H1D2 B3T 27 HD21 B3T 27 10.302 0.882 1.870
230 H2D2 B3T 27 HD22 B3T 27 9.145 -0.206 2.635
231 H3D2 B3T 27 HD23 B3T 27 8.602 0.936 1.406
232 HB B3T 27 HB B3T 27 10.917 0.535 -0.507
233 HN B3T 27 HN B3T 27 8.068 0.421 -1.252
234 HA B3T 27 HA1 B3T 27 10.118 -0.741 -2.722
235 HAA B3T 27 HA2 B3T 27 9.807 -2.015 -1.550
236 H GLY 28 HN GLY 28 11.515 -2.909 -3.147
237 HA2 GLY 28 HA2 GLY 28 13.733 -3.394 -3.632
238 HA3 GLY 28 HA1 GLY 28 14.225 -2.055 -2.608
239 H GLU 29 HN GLU 29 14.291 -2.396 -0.301
240 HA GLU 29 HA GLU 29 15.331 -5.018 0.281
241 HB2 GLU 29 HB2 GLU 29 16.340 -2.871 1.137
242 HB3 GLU 29 HB1 GLU 29 14.950 -2.720 2.202
243 HG2 GLU 29 HG2 GLU 29 16.880 -3.652 3.355
244 HG3 GLU 29 HG1 GLU 29 15.537 -4.794 3.305
245 H LYS 30 HN LYS 30 12.560 -3.075 1.323
246 HA LYS 30 HA LYS 30 11.527 -5.337 2.854
247 HB2 LYS 30 HB2 LYS 30 10.465 -2.527 2.520
248 HB3 LYS 30 HB1 LYS 30 9.735 -3.759 3.532
249 HG2 LYS 30 HG2 LYS 30 11.643 -3.789 4.978
250 HG3 LYS 30 HG1 LYS 30 12.530 -2.709 3.898
251 HD2 LYS 30 HD2 LYS 30 10.869 -0.953 4.303
252 HD3 LYS 30 HD1 LYS 30 9.994 -2.036 5.388
253 HE2 LYS 30 HE2 LYS 30 11.844 -2.091 6.914
254 HE3 LYS 30 HE1 LYS 30 12.851 -1.174 5.795
255 HZ1 LYS 30 HZ1 LYS 30 11.461 0.728 6.079
256 HZ2 LYS 30 HZ2 LYS 30 11.900 0.172 7.616
257 HZ3 LYS 30 HZ3 LYS 30 10.352 -0.140 7.015
258 HN1 NH2 31 HN1 NH2 31 10.932 -6.783 1.315
259 HN2 NH2 31 HN2 NH2 31 9.660 -6.514 0.178
Start of MODEL 5
1 H2 PRO 1 HT1 PRO 1 -11.081 -0.097 5.285
2 H3 PRO 1 HT2 PRO 1 -12.094 -0.994 4.371
3 HA PRO 1 HA PRO 1 -10.568 -1.143 2.942
4 HB2 PRO 1 HB2 PRO 1 -10.239 1.620 2.153
5 HB3 PRO 1 HB1 PRO 1 -11.028 0.300 1.275
6 HG2 PRO 1 HG2 PRO 1 -12.378 2.396 2.384
7 HG3 PRO 1 HG1 PRO 1 -13.086 0.792 2.138
8 HD2 PRO 1 HD2 PRO 1 -11.962 2.005 4.642
9 HD3 PRO 1 HD1 PRO 1 -13.423 1.024 4.429
10 H PHE 2 HN PHE 2 -8.333 -0.533 2.265
11 HA PHE 2 HA PHE 2 -6.834 0.381 4.625
12 HB2 PHE 2 HB2 PHE 2 -5.860 -1.343 2.335
13 HB3 PHE 2 HB1 PHE 2 -4.991 -0.983 3.823
14 HD1 PHE 2 HD1 PHE 2 -7.450 -3.092 2.229
15 HD2 PHE 2 HD2 PHE 2 -5.797 -1.924 5.971
16 HE1 PHE 2 HE1 PHE 2 -8.420 -5.091 3.275
17 HE2 PHE 2 HE2 PHE 2 -6.761 -3.928 7.024
18 HZ PHE 2 HZ PHE 2 -8.076 -5.514 5.675
19 HE3 9KK 3 HE3 MEB 3 -4.107 8.416 3.093
20 HE2 9KK 3 HE2 MEB 3 -5.356 8.408 1.849
21 HE1 9KK 3 HE1 MEB 3 -5.657 9.202 3.394
22 HD2 9KK 3 HD1 MEB 3 -5.521 7.040 4.532
23 HD3 9KK 3 HD2 MEB 3 -6.784 7.042 3.292
24 HG2 9KK 3 HG1 MEB 3 -5.312 5.895 1.743
25 HG3 9KK 3 HG2 MEB 3 -3.989 5.972 2.906
26 HB2 9KK 3 HB1 MEB 3 -5.217 4.556 4.436
27 HB3 9KK 3 HB2 MEB 3 -6.589 4.520 3.339
28 HA 9KK 3 HA MEB 3 -5.237 3.333 1.668
29 HM1 9KK 3 HM1 MEB 3 -6.259 2.338 5.390
30 HM3 9KK 3 HM3 MEB 3 -5.053 1.077 5.144
31 HM2 9KK 3 HM2 MEB 3 -4.559 2.768 5.214
32 H CYS 4 HN CYS 4 -3.342 4.067 0.885
33 HA CYS 4 HA CYS 4 -0.932 2.947 1.752
34 HB2 CYS 4 HB2 CYS 4 -0.980 3.547 -0.503
35 HB3 CYS 4 HB1 CYS 4 -1.610 5.158 -0.162
36 H THR 5 HN THR 5 -2.372 6.077 2.389
37 HA THR 5 HA THR 5 -2.017 7.702 3.889
38 HB THR 5 HB THR 5 -1.051 7.128 6.100
39 HG1 THR 5 HG1 THR 5 -0.127 4.947 4.689
40 HG21 THR 5 HG21 THR 5 -3.414 6.733 5.643
41 HG22 THR 5 HG22 THR 5 -2.769 5.500 6.726
42 HG23 THR 5 HG23 THR 5 -3.034 5.126 5.024
43 H TRP 6 HN TRP 6 0.157 7.069 1.838
44 HA TRP 6 HA TRP 6 2.474 8.266 3.120
45 HB2 TRP 6 HB2 TRP 6 2.522 6.403 1.335
46 HB3 TRP 6 HB1 TRP 6 2.187 7.685 0.184
47 HD1 TRP 6 HD1 TRP 6 4.107 9.718 0.128
48 HE1 TRP 6 HE1 TRP 6 6.665 9.508 0.372
49 HE3 TRP 6 HE3 TRP 6 4.325 5.123 2.346
50 HZ2 TRP 6 HZ2 TRP 6 8.523 7.623 1.368
51 HZ3 TRP 6 HZ3 TRP 6 6.526 4.185 2.910
52 HH2 TRP 6 HH2 TRP 6 8.578 5.407 2.431
53 H AIB 7 HN AIB 7 2.922 10.348 3.067
54 HB11 AIB 7 HB11 AIB 7 3.021 12.649 3.904
55 HB12 AIB 7 HB12 AIB 7 3.009 13.883 2.645
56 HB13 AIB 7 HB13 AIB 7 4.131 12.527 2.539
57 HB21 AIB 7 HB21 AIB 7 0.652 12.365 3.608
58 HB22 AIB 7 HB22 AIB 7 -0.027 11.924 2.043
59 HB23 AIB 7 HB23 AIB 7 0.611 13.547 2.300
60 H GLY 8 HN GLY 8 0.347 12.721 0.354
61 HA2 GLY 8 HA2 GLY 8 0.683 13.900 -1.684
62 HA3 GLY 8 HA1 GLY 8 2.325 13.271 -1.739
63 H CYS 9 HN CYS 9 0.860 10.598 -0.930
64 HA CYS 9 HA CYS 9 0.742 9.703 -3.682
65 HB2 CYS 9 HB2 CYS 9 1.920 8.466 -1.816
66 HB3 CYS 9 HB1 CYS 9 0.327 8.060 -1.186
67 H GLY 10 HN GLY 10 -1.402 9.232 -0.853
68 HA2 GLY 10 HA2 GLY 10 -3.692 9.256 -0.678
69 HA3 GLY 10 HA1 GLY 10 -3.689 10.276 -2.104
70 H LYS 11 HN LYS 11 -3.183 6.857 -1.252
71 HA LYS 11 HA LYS 11 -4.994 6.137 -3.435
72 HB2 LYS 11 HB2 LYS 11 -2.300 4.868 -2.889
73 HB3 LYS 11 HB1 LYS 11 -3.492 4.231 -4.015
74 HG2 LYS 11 HG2 LYS 11 -2.300 6.982 -4.258
75 HG3 LYS 11 HG1 LYS 11 -1.617 5.554 -5.037
76 HD2 LYS 11 HD2 LYS 11 -3.575 5.236 -6.353
77 HD3 LYS 11 HD1 LYS 11 -4.468 6.444 -5.433
78 HE2 LYS 11 HE2 LYS 11 -2.028 7.049 -7.098
79 HE3 LYS 11 HE1 LYS 11 -3.685 7.223 -7.672
80 HZ1 LYS 11 HZ1 LYS 11 -2.828 9.329 -6.897
81 HZ2 LYS 11 HZ2 LYS 11 -2.478 8.678 -5.377
82 HZ3 LYS 11 HZ3 LYS 11 -4.086 8.820 -5.888
83 HA MMO 12 HA MER 12 -6.001 3.080 -0.322
84 HCB1 MMO 12 HB1 MER 12 -8.507 3.110 -0.177
85 HCB2 MMO 12 HB2 MER 12 -8.526 4.163 -1.585
86 HCG1 MMO 12 HG1 MER 12 -7.392 5.896 -0.389
87 HCG2 MMO 12 HG2 MER 12 -7.105 4.824 0.983
88 HCD1 MMO 12 HD1 MER 12 -9.494 4.683 1.403
89 HCD2 MMO 12 HD2 MER 12 -9.815 5.708 0.008
90 HH21 MMO 12 HH11 MER 12 -10.713 5.153 2.662
91 HH22 MMO 12 HH12 MER 12 -11.086 6.159 4.023
92 HH11 MMO 12 HH21 MER 12 -10.016 8.173 4.297
93 HC1 MMO 12 HM1 MER 12 -7.040 5.741 -3.170
94 HC2 MMO 12 HM2 MER 12 -7.603 4.090 -3.426
95 HC3 MMO 12 HM3 MER 12 -6.079 4.621 -4.134
96 HE MMO 12 HE MER 12 -8.331 7.366 1.357
97 HH12 MMO 12 HH22 MER 12 -8.820 8.689 3.150
98 H PHE 13 HN PHE 13 -6.902 1.020 -0.106
99 HA PHE 13 HA PHE 13 -7.403 -0.471 -2.578
100 HB2 PHE 13 HB2 PHE 13 -5.314 -1.182 -0.496
101 HB3 PHE 13 HB1 PHE 13 -5.775 -2.203 -1.855
102 HD1 PHE 13 HD1 PHE 13 -4.926 -1.810 -4.026
103 HD2 PHE 13 HD2 PHE 13 -4.141 0.948 -0.889
104 HE1 PHE 13 HE1 PHE 13 -3.249 -0.692 -5.432
105 HE2 PHE 13 HE2 PHE 13 -2.460 2.073 -2.283
106 HZ PHE 13 HZ PHE 13 -2.017 1.256 -4.564
107 H THR 14 HN THR 14 -8.418 -2.547 -2.180
108 HA THR 14 HA THR 14 -9.931 -2.518 0.333
109 HB THR 14 HB THR 14 -11.331 -2.553 -1.635
110 HG1 THR 14 HG1 THR 14 -11.236 -4.785 0.044
111 HG21 THR 14 HG21 THR 14 -9.752 -3.508 -3.224
112 HG22 THR 14 HG22 THR 14 -11.269 -4.404 -3.242
113 HG23 THR 14 HG23 THR 14 -9.862 -5.070 -2.416
114 H ARG 15 HN ARG 15 -7.276 -3.981 -1.020
115 HA ARG 15 HA ARG 15 -7.496 -6.235 0.853
116 HB2 ARG 15 HB2 ARG 15 -6.239 -6.144 -1.879
117 HB3 ARG 15 HB1 ARG 15 -5.823 -7.385 -0.706
118 HG2 ARG 15 HG2 ARG 15 -8.198 -8.046 -0.621
119 HG3 ARG 15 HG1 ARG 15 -8.542 -6.857 -1.879
120 HD2 ARG 15 HD2 ARG 15 -7.084 -8.011 -3.423
121 HD3 ARG 15 HD1 ARG 15 -6.598 -9.142 -2.163
122 HE ARG 15 HE ARG 15 -9.397 -9.222 -2.474
123 HH11 ARG 15 HH11 ARG 15 -6.461 -10.138 -4.131
124 HH12 ARG 15 HH12 ARG 15 -7.183 -11.479 -4.960
125 HH21 ARG 15 HH21 ARG 15 -10.365 -10.998 -3.554
126 HH22 ARG 15 HH22 ARG 15 -9.407 -11.980 -4.617
127 H SER 16 HN SER 16 -6.029 -6.303 2.392
128 HA SER 16 HA SER 16 -4.118 -4.229 2.688
129 HB2 SER 16 HB2 SER 16 -3.414 -5.529 4.709
130 HB3 SER 16 HB1 SER 16 -5.152 -5.236 4.641
131 HG SER 16 HG SER 16 -3.721 -7.628 4.222
132 HG3 B3D 17 HG2 B3D 17 -2.701 -9.731 1.550
133 HG2 B3D 17 HG1 B3D 17 -1.010 -9.708 1.076
134 HB B3D 17 HB B3D 17 -1.106 -7.126 1.073
135 H B3D 17 HN B3D 17 -3.950 -7.576 1.657
136 HA1 B3D 17 HA1 B3D 17 -1.787 -8.949 -0.823
137 HA2 B3D 17 HA2 B3D 17 -3.346 -8.158 -0.643
138 H GLU 18 HN GLU 18 -3.720 -6.370 -1.677
139 HA GLU 18 HA GLU 18 -1.841 -5.508 -3.633
140 HB2 GLU 18 HB2 GLU 18 -4.548 -4.403 -2.881
141 HB3 GLU 18 HB1 GLU 18 -3.625 -3.935 -4.304
142 HG2 GLU 18 HG2 GLU 18 -4.787 -6.642 -3.701
143 HG3 GLU 18 HG1 GLU 18 -5.308 -5.510 -4.945
144 H LEU 19 HN LEU 19 -3.041 -4.175 -0.594
145 HA LEU 19 HA LEU 19 -1.907 -1.614 -0.887
146 HB2 LEU 19 HB2 LEU 19 -3.632 -2.217 0.778
147 HB3 LEU 19 HB1 LEU 19 -2.455 -3.178 1.639
148 HG LEU 19 HG LEU 19 -3.058 -0.836 2.536
149 HD11 LEU 19 HD11 LEU 19 -0.181 -1.645 2.184
150 HD12 LEU 19 HD12 LEU 19 -1.270 -2.162 3.473
151 HD13 LEU 19 HD13 LEU 19 -0.778 -0.472 3.358
152 HD21 LEU 19 HD21 LEU 19 -1.083 -0.037 0.408
153 HD22 LEU 19 HD22 LEU 19 -1.753 1.004 1.662
154 HD23 LEU 19 HD23 LEU 19 -2.801 0.351 0.408
155 H GLN 20 HN GLN 20 -0.692 -4.551 0.703
156 HA GLN 20 HA GLN 20 1.810 -3.455 1.418
157 HB2 GLN 20 HB2 GLN 20 0.854 -5.476 2.467
158 HB3 GLN 20 HB1 GLN 20 1.094 -6.354 0.965
159 HG2 GLN 20 HG2 GLN 20 3.497 -6.047 1.148
160 HG3 GLN 20 HG1 GLN 20 3.273 -5.125 2.633
161 HE21 GLN 20 HE21 GLN 20 2.708 -6.192 4.522
162 HE22 GLN 20 HE22 GLN 20 2.826 -7.910 4.683
163 H HMR 21 HN B3R 21 0.999 -5.746 -1.218
164 HA HMR 21 HB B3R 21 3.481 -4.838 -2.513
165 HB2 HMR 21 HG1 B3R 21 3.202 -6.966 -3.884
166 HB3 HMR 21 HG2 B3R 21 1.716 -7.315 -3.015
167 HG2 HMR 21 HD1 B3R 21 2.967 -7.543 -0.939
168 HG3 HMR 21 HD2 B3R 21 4.465 -7.186 -1.802
169 HD2 HMR 21 HE1 B3R 21 4.097 -9.170 -3.216
170 HD3 HMR 21 HE2 B3R 21 2.636 -9.535 -2.299
171 HE HMR 21 HF B3R 21 4.865 -9.299 -0.567
172 HH1 HMR 21 HH11 B3R 21 3.414 -11.462 -2.910
173 HH21 HMR 21 HH21 B3R 21 5.447 -12.726 -0.346
174 HH22 HMR 21 HH22 B3R 21 5.786 -11.177 0.351
175 HC1 HMR 21 HA1 B3R 21 1.901 -5.380 -4.675
176 HC2 HMR 21 HA2 B3R 21 0.672 -4.806 -3.553
177 HH2 HMR 21 HH12 B3R 21 4.097 -12.890 -2.202
178 H HIS 22 HN HIS 22 0.776 -2.738 -2.758
179 HA HIS 22 HA HIS 22 1.847 -0.866 -4.661
180 HB2 HIS 22 HB2 HIS 22 -0.413 -0.549 -3.879
181 HB3 HIS 22 HB1 HIS 22 0.128 -0.505 -2.207
182 HD1 HIS 22 HD1 HIS 22 -0.035 1.621 -5.317
183 HD2 HIS 22 HD2 HIS 22 1.240 1.871 -1.357
184 HE1 HIS 22 HE1 HIS 22 0.475 4.078 -4.868
185 H LYS 23 HN LYS 23 2.105 -1.264 -1.107
186 HA LYS 23 HA LYS 23 3.864 0.813 -0.613
187 HB2 LYS 23 HB2 LYS 23 3.641 -1.863 0.764
188 HB3 LYS 23 HB1 LYS 23 4.658 -0.558 1.353
189 HG2 LYS 23 HG2 LYS 23 1.670 -0.443 1.014
190 HG3 LYS 23 HG1 LYS 23 2.537 -0.643 2.537
191 HD2 LYS 23 HD2 LYS 23 3.685 1.557 2.019
192 HD3 LYS 23 HD1 LYS 23 2.510 1.754 0.714
193 HE2 LYS 23 HE2 LYS 23 1.729 2.937 2.665
194 HE3 LYS 23 HE1 LYS 23 0.687 1.544 2.375
195 HZ1 LYS 23 HZ1 LYS 23 1.284 1.839 4.725
196 HZ2 LYS 23 HZ2 LYS 23 2.910 1.596 4.339
197 HZ3 LYS 23 HZ3 LYS 23 1.793 0.348 4.115
198 H HMR 24 HN B3R 24 4.671 -2.561 -1.366
199 HA HMR 24 HB B3R 24 7.434 -1.691 -1.777
200 HB2 HMR 24 HG1 B3R 24 6.126 -4.484 -1.765
201 HB3 HMR 24 HG2 B3R 24 6.958 -3.757 -0.400
202 HG2 HMR 24 HD1 B3R 24 9.050 -3.769 -1.729
203 HG3 HMR 24 HD2 B3R 24 8.188 -4.644 -2.995
204 HD2 HMR 24 HE1 B3R 24 7.654 -6.416 -1.363
205 HD3 HMR 24 HE2 B3R 24 8.615 -5.559 -0.159
206 HE HMR 24 HF B3R 24 10.055 -6.153 -2.578
207 HH1 HMR 24 HH21 B3R 24 11.765 -7.667 -2.445
208 HH21 HMR 24 HH11 B3R 24 9.107 -7.336 0.578
209 HH22 HMR 24 HH12 B3R 24 10.417 -8.464 0.697
210 HC1 HMR 24 HA1 B3R 24 7.038 -3.452 -3.883
211 HC2 HMR 24 HA2 B3R 24 5.507 -2.596 -3.845
212 HH2 HMR 24 HH22 B3R 24 11.934 -8.654 -1.026
213 H THR 25 HN THR 25 5.560 -0.276 -3.945
214 HA THR 25 HA THR 25 7.503 0.525 -5.950
215 HB THR 25 HB THR 25 6.028 2.447 -6.347
216 HG1 THR 25 HG1 THR 25 4.205 1.325 -4.477
217 HG21 THR 25 HG21 THR 25 5.584 0.338 -7.517
218 HG22 THR 25 HG22 THR 25 4.090 1.218 -7.193
219 HG23 THR 25 HG23 THR 25 4.530 -0.171 -6.198
220 H HIS 26 HN HIS 26 6.312 1.679 -2.791
221 HA HIS 26 HA HIS 26 8.090 3.939 -2.769
222 HB2 HIS 26 HB2 HIS 26 6.502 2.677 -0.523
223 HB3 HIS 26 HB1 HIS 26 7.404 4.177 -0.385
224 HD1 HIS 26 HD1 HIS 26 6.446 6.198 -2.058
225 HD2 HIS 26 HD2 HIS 26 3.947 2.962 -1.217
226 HE1 HIS 26 HE1 HIS 26 4.053 6.988 -2.483
227 HG B3T 27 HG B3T 27 10.325 -0.901 0.999
228 HOD1 B3T 27 HD1 B3T 27 7.711 -0.544 -0.084
229 H1D2 B3T 27 HD21 B3T 27 8.447 1.438 1.354
230 H2D2 B3T 27 HD22 B3T 27 10.112 1.340 1.929
231 H3D2 B3T 27 HD23 B3T 27 8.881 0.276 2.608
232 HB B3T 27 HB B3T 27 10.766 1.106 -0.415
233 HN B3T 27 HN B3T 27 8.048 0.705 -1.471
234 HA B3T 27 HA1 B3T 27 10.263 -0.326 -2.652
235 HAA B3T 27 HA2 B3T 27 10.090 -1.582 -1.430
236 H GLY 28 HN GLY 28 12.058 -1.939 -3.184
237 HA2 GLY 28 HA2 GLY 28 14.349 -2.106 -3.454
238 HA3 GLY 28 HA1 GLY 28 14.543 -0.796 -2.300
239 H GLU 29 HN GLU 29 12.682 -3.628 -1.586
240 HA GLU 29 HA GLU 29 12.818 -5.181 0.061
241 HB2 GLU 29 HB2 GLU 29 15.747 -5.118 -0.666
242 HB3 GLU 29 HB1 GLU 29 14.962 -6.378 0.270
243 HG2 GLU 29 HG2 GLU 29 13.573 -6.938 -1.655
244 HG3 GLU 29 HG1 GLU 29 14.368 -5.674 -2.594
245 H LYS 30 HN LYS 30 12.471 -2.930 1.261
246 HA LYS 30 HA LYS 30 14.515 -2.818 3.380
247 HB2 LYS 30 HB2 LYS 30 12.611 -0.629 2.517
248 HB3 LYS 30 HB1 LYS 30 13.775 -0.512 3.827
249 HG2 LYS 30 HG2 LYS 30 15.573 -0.944 2.112
250 HG3 LYS 30 HG1 LYS 30 14.328 -0.725 0.883
251 HD2 LYS 30 HD2 LYS 30 15.155 1.298 2.965
252 HD3 LYS 30 HD1 LYS 30 15.562 1.345 1.247
253 HE2 LYS 30 HE2 LYS 30 13.223 1.593 0.669
254 HE3 LYS 30 HE1 LYS 30 12.760 1.433 2.363
255 HZ1 LYS 30 HZ1 LYS 30 13.986 3.462 2.844
256 HZ2 LYS 30 HZ2 LYS 30 12.779 3.739 1.696
257 HZ3 LYS 30 HZ3 LYS 30 14.394 3.624 1.211
258 HN1 NH2 31 HN1 NH2 31 13.162 -4.753 3.981
259 HN2 NH2 31 HN2 NH2 31 11.829 -4.465 5.045
Start of MODEL 6
1 H2 PRO 1 HT1 PRO 1 -10.220 1.426 1.994
2 H3 PRO 1 HT2 PRO 1 -11.781 1.510 2.456
3 HA PRO 1 HA PRO 1 -11.384 0.553 4.269
4 HB2 PRO 1 HB2 PRO 1 -9.827 -1.747 3.267
5 HB3 PRO 1 HB1 PRO 1 -11.287 -1.718 4.273
6 HG2 PRO 1 HG2 PRO 1 -11.417 -2.394 1.692
7 HG3 PRO 1 HG1 PRO 1 -12.694 -1.446 2.471
8 HD2 PRO 1 HD2 PRO 1 -10.473 -0.511 0.681
9 HD3 PRO 1 HD1 PRO 1 -12.182 -0.044 0.682
10 H PHE 2 HN PHE 2 -8.489 -0.353 2.375
11 HA PHE 2 HA PHE 2 -6.837 0.668 4.573
12 HB2 PHE 2 HB2 PHE 2 -6.005 -0.965 2.161
13 HB3 PHE 2 HB1 PHE 2 -5.010 -0.586 3.562
14 HD1 PHE 2 HD1 PHE 2 -7.491 -2.790 2.174
15 HD2 PHE 2 HD2 PHE 2 -5.583 -1.579 5.778
16 HE1 PHE 2 HE1 PHE 2 -8.257 -4.853 3.271
17 HE2 PHE 2 HE2 PHE 2 -6.339 -3.642 6.878
18 HZ PHE 2 HZ PHE 2 -7.696 -5.272 5.635
19 HE3 9KK 3 HE3 MEB 3 -6.060 8.490 1.040
20 HE2 9KK 3 HE2 MEB 3 -6.438 9.485 2.446
21 HE1 9KK 3 HE1 MEB 3 -4.818 8.818 2.248
22 HD2 9KK 3 HD1 MEB 3 -6.075 7.548 3.906
23 HD3 9KK 3 HD2 MEB 3 -7.342 7.234 2.707
24 HG2 9KK 3 HG1 MEB 3 -5.708 6.072 1.295
25 HG3 9KK 3 HG2 MEB 3 -4.454 6.378 2.497
26 HB2 9KK 3 HB1 MEB 3 -5.687 5.060 4.130
27 HB3 9KK 3 HB2 MEB 3 -6.956 4.764 2.946
28 HA 9KK 3 HA MEB 3 -5.331 3.581 1.514
29 HM1 9KK 3 HM1 MEB 3 -5.109 1.551 5.067
30 HM3 9KK 3 HM3 MEB 3 -4.816 3.287 5.100
31 HM2 9KK 3 HM2 MEB 3 -6.457 2.669 5.288
32 H CYS 4 HN CYS 4 -3.374 3.942 0.798
33 HA CYS 4 HA CYS 4 -1.105 3.830 2.594
34 HB2 CYS 4 HB2 CYS 4 -0.994 2.699 0.405
35 HB3 CYS 4 HB1 CYS 4 -1.212 4.251 -0.401
36 H THR 5 HN THR 5 -1.197 5.704 3.813
37 HA THR 5 HA THR 5 -1.392 8.268 2.435
38 HB THR 5 HB THR 5 -1.057 7.912 5.409
39 HG1 THR 5 HG1 THR 5 -3.468 7.705 3.888
40 HG21 THR 5 HG21 THR 5 -2.541 9.949 3.735
41 HG22 THR 5 HG22 THR 5 -0.964 10.192 4.486
42 HG23 THR 5 HG23 THR 5 -2.393 9.962 5.491
43 H TRP 6 HN TRP 6 0.884 6.840 1.809
44 HA TRP 6 HA TRP 6 3.154 7.541 3.346
45 HB2 TRP 6 HB2 TRP 6 2.964 5.695 1.598
46 HB3 TRP 6 HB1 TRP 6 3.095 6.953 0.384
47 HD1 TRP 6 HD1 TRP 6 5.488 8.204 0.174
48 HE1 TRP 6 HE1 TRP 6 7.862 7.413 0.795
49 HE3 TRP 6 HE3 TRP 6 4.263 4.303 3.235
50 HZ2 TRP 6 HZ2 TRP 6 9.047 5.391 2.368
51 HZ3 TRP 6 HZ3 TRP 6 6.072 2.987 4.252
52 HH2 TRP 6 HH2 TRP 6 8.411 3.520 3.826
53 H AIB 7 HN AIB 7 4.823 9.041 2.713
54 HB11 AIB 7 HB11 AIB 7 6.267 10.995 3.156
55 HB12 AIB 7 HB12 AIB 7 6.438 12.080 1.776
56 HB13 AIB 7 HB13 AIB 7 6.679 10.345 1.569
57 HB21 AIB 7 HB21 AIB 7 2.825 11.882 2.397
58 HB22 AIB 7 HB22 AIB 7 4.198 12.976 2.234
59 HB23 AIB 7 HB23 AIB 7 4.101 11.884 3.615
60 H GLY 8 HN GLY 8 2.975 12.455 0.578
61 HA2 GLY 8 HA2 GLY 8 2.796 13.239 -1.601
62 HA3 GLY 8 HA1 GLY 8 4.182 12.248 -2.041
63 H CYS 9 HN CYS 9 1.968 10.406 -0.365
64 HA CYS 9 HA CYS 9 0.831 9.389 -2.881
65 HB2 CYS 9 HB2 CYS 9 2.519 7.933 -1.640
66 HB3 CYS 9 HB1 CYS 9 1.311 7.781 -0.373
67 H GLY 10 HN GLY 10 -1.109 7.786 -2.052
68 HA2 GLY 10 HA2 GLY 10 -2.806 8.351 -0.022
69 HA3 GLY 10 HA1 GLY 10 -3.094 9.670 -1.147
70 H LYS 11 HN LYS 11 -2.557 6.169 -1.428
71 HA LYS 11 HA LYS 11 -4.800 6.067 -3.321
72 HB2 LYS 11 HB2 LYS 11 -2.424 4.221 -2.995
73 HB3 LYS 11 HB1 LYS 11 -3.744 3.947 -4.122
74 HG2 LYS 11 HG2 LYS 11 -1.915 6.342 -4.170
75 HG3 LYS 11 HG1 LYS 11 -1.727 4.906 -5.180
76 HD2 LYS 11 HD2 LYS 11 -3.906 5.323 -6.196
77 HD3 LYS 11 HD1 LYS 11 -4.135 6.727 -5.157
78 HE2 LYS 11 HE2 LYS 11 -3.430 7.425 -7.369
79 HE3 LYS 11 HE1 LYS 11 -2.182 7.798 -6.183
80 HZ1 LYS 11 HZ1 LYS 11 -0.920 5.915 -6.904
81 HZ2 LYS 11 HZ2 LYS 11 -1.319 6.839 -8.264
82 HZ3 LYS 11 HZ3 LYS 11 -2.158 5.408 -7.939
83 HA MMO 12 HA MER 12 -6.448 3.195 -0.336
84 HCB1 MMO 12 HB1 MER 12 -8.931 3.366 -0.592
85 HCB2 MMO 12 HB2 MER 12 -8.679 4.237 -2.098
86 HCG1 MMO 12 HG1 MER 12 -7.478 5.991 -0.855
87 HCG2 MMO 12 HG2 MER 12 -7.799 5.119 0.644
88 HCD1 MMO 12 HD1 MER 12 -10.178 5.387 0.344
89 HCD2 MMO 12 HD2 MER 12 -9.929 6.144 -1.227
90 HH21 MMO 12 HH11 MER 12 -11.778 6.473 0.650
91 HH22 MMO 12 HH12 MER 12 -12.381 7.821 1.553
92 HH11 MMO 12 HH21 MER 12 -11.000 9.581 2.065
93 HC1 MMO 12 HM1 MER 12 -7.515 4.095 -3.715
94 HC2 MMO 12 HM2 MER 12 -5.913 4.646 -4.201
95 HC3 MMO 12 HM3 MER 12 -6.990 5.730 -3.321
96 HE MMO 12 HE MER 12 -8.547 7.776 0.374
97 HH12 MMO 12 HH22 MER 12 -9.343 9.561 1.550
98 H PHE 13 HN PHE 13 -6.884 1.118 -0.115
99 HA PHE 13 HA PHE 13 -7.401 -0.503 -2.511
100 HB2 PHE 13 HB2 PHE 13 -5.374 -1.102 -0.339
101 HB3 PHE 13 HB1 PHE 13 -5.738 -2.132 -1.720
102 HD1 PHE 13 HD1 PHE 13 -4.958 -1.561 -3.932
103 HD2 PHE 13 HD2 PHE 13 -4.084 0.914 -0.586
104 HE1 PHE 13 HE1 PHE 13 -3.234 -0.397 -5.247
105 HE2 PHE 13 HE2 PHE 13 -2.361 2.084 -1.892
106 HZ PHE 13 HZ PHE 13 -1.935 1.430 -4.228
107 H THR 14 HN THR 14 -8.441 -2.523 -2.082
108 HA THR 14 HA THR 14 -9.861 -2.533 0.488
109 HB THR 14 HB THR 14 -11.306 -2.457 -1.495
110 HG1 THR 14 HG1 THR 14 -11.320 -4.772 0.139
111 HG21 THR 14 HG21 THR 14 -11.436 -4.301 -3.058
112 HG22 THR 14 HG22 THR 14 -10.167 -5.163 -2.193
113 HG23 THR 14 HG23 THR 14 -9.791 -3.666 -3.041
114 H ARG 15 HN ARG 15 -7.140 -3.766 -0.560
115 HA ARG 15 HA ARG 15 -7.445 -6.229 0.993
116 HB2 ARG 15 HB2 ARG 15 -6.082 -6.024 -1.697
117 HB3 ARG 15 HB1 ARG 15 -6.014 -7.432 -0.647
118 HG2 ARG 15 HG2 ARG 15 -8.359 -7.814 -0.897
119 HG3 ARG 15 HG1 ARG 15 -8.560 -6.290 -1.762
120 HD2 ARG 15 HD2 ARG 15 -7.011 -7.189 -3.512
121 HD3 ARG 15 HD1 ARG 15 -7.084 -8.743 -2.686
122 HE ARG 15 HE ARG 15 -9.580 -8.552 -3.080
123 HH11 ARG 15 HH11 ARG 15 -7.203 -7.135 -5.224
124 HH12 ARG 15 HH12 ARG 15 -8.228 -7.212 -6.615
125 HH21 ARG 15 HH21 ARG 15 -10.930 -8.662 -4.909
126 HH22 ARG 15 HH22 ARG 15 -10.347 -8.097 -6.441
127 H SER 16 HN SER 16 -6.005 -6.271 2.551
128 HA SER 16 HA SER 16 -4.020 -4.322 2.896
129 HB2 SER 16 HB2 SER 16 -3.226 -5.956 4.729
130 HB3 SER 16 HB1 SER 16 -4.869 -5.323 4.857
131 HG SER 16 HG SER 16 -4.077 -7.865 4.686
132 HG3 B3D 17 HG2 B3D 17 -0.691 -9.469 0.989
133 HG2 B3D 17 HG1 B3D 17 -1.400 -8.963 2.513
134 HB B3D 17 HB B3D 17 -1.106 -7.008 0.883
135 H B3D 17 HN B3D 17 -3.880 -7.605 1.642
136 HA1 B3D 17 HA1 B3D 17 -1.904 -8.898 -0.957
137 HA2 B3D 17 HA2 B3D 17 -3.421 -8.051 -0.679
138 H GLU 18 HN GLU 18 -3.813 -6.349 -1.822
139 HA GLU 18 HA GLU 18 -2.049 -5.369 -3.785
140 HB2 GLU 18 HB2 GLU 18 -4.550 -4.106 -2.659
141 HB3 GLU 18 HB1 GLU 18 -3.749 -3.627 -4.148
142 HG2 GLU 18 HG2 GLU 18 -4.242 -5.786 -5.131
143 HG3 GLU 18 HG1 GLU 18 -4.997 -6.312 -3.627
144 H LEU 19 HN LEU 19 -3.038 -4.134 -0.621
145 HA LEU 19 HA LEU 19 -1.789 -1.633 -0.806
146 HB2 LEU 19 HB2 LEU 19 -3.495 -2.230 0.865
147 HB3 LEU 19 HB1 LEU 19 -2.360 -3.306 1.645
148 HG LEU 19 HG LEU 19 -2.807 -1.014 2.710
149 HD11 LEU 19 HD11 LEU 19 -0.489 -0.798 3.467
150 HD12 LEU 19 HD12 LEU 19 0.024 -1.892 2.182
151 HD13 LEU 19 HD13 LEU 19 -1.034 -2.475 3.466
152 HD21 LEU 19 HD21 LEU 19 -2.601 0.323 0.681
153 HD22 LEU 19 HD22 LEU 19 -0.911 -0.154 0.530
154 HD23 LEU 19 HD23 LEU 19 -1.433 0.825 1.899
155 H GLN 20 HN GLN 20 -0.621 -4.661 0.668
156 HA GLN 20 HA GLN 20 1.913 -3.607 1.361
157 HB2 GLN 20 HB2 GLN 20 0.863 -5.653 2.370
158 HB3 GLN 20 HB1 GLN 20 1.248 -6.511 0.886
159 HG2 GLN 20 HG2 GLN 20 2.928 -6.999 2.511
160 HG3 GLN 20 HG1 GLN 20 3.637 -5.987 1.253
161 HE21 GLN 20 HE21 GLN 20 5.276 -5.175 2.541
162 HE22 GLN 20 HE22 GLN 20 4.982 -4.088 3.858
163 H HMR 21 HN B3R 21 1.003 -5.857 -1.288
164 HA HMR 21 HB B3R 21 3.528 -5.044 -2.570
165 HB2 HMR 21 HG1 B3R 21 3.257 -7.194 -3.868
166 HB3 HMR 21 HG2 B3R 21 1.700 -7.467 -3.103
167 HG2 HMR 21 HD1 B3R 21 2.800 -7.683 -0.935
168 HG3 HMR 21 HD2 B3R 21 4.366 -7.440 -1.712
169 HD2 HMR 21 HE1 B3R 21 4.036 -9.452 -3.047
170 HD3 HMR 21 HE2 B3R 21 2.438 -9.675 -2.334
171 HE HMR 21 HF B3R 21 4.273 -9.570 -0.246
172 HH1 HMR 21 HH11 B3R 21 3.530 -11.638 -2.975
173 HH21 HMR 21 HH21 B3R 21 4.969 -12.970 -0.063
174 HH22 HMR 21 HH22 B3R 21 5.030 -11.449 0.771
175 HC1 HMR 21 HA1 B3R 21 1.930 -5.588 -4.731
176 HC2 HMR 21 HA2 B3R 21 0.735 -4.920 -3.625
177 HH2 HMR 21 HH12 B3R 21 4.112 -13.076 -2.199
178 H HIS 22 HN HIS 22 0.792 -2.851 -3.055
179 HA HIS 22 HA HIS 22 2.081 -1.095 -4.936
180 HB2 HIS 22 HB2 HIS 22 -0.179 -0.580 -4.536
181 HB3 HIS 22 HB1 HIS 22 -0.004 -0.761 -2.795
182 HD1 HIS 22 HD1 HIS 22 0.297 1.772 -5.534
183 HD2 HIS 22 HD2 HIS 22 1.192 1.403 -1.478
184 HE1 HIS 22 HE1 HIS 22 0.848 4.115 -4.689
185 H LYS 23 HN LYS 23 2.122 -1.587 -1.404
186 HA LYS 23 HA LYS 23 3.694 0.603 -0.715
187 HB2 LYS 23 HB2 LYS 23 2.485 -1.022 0.835
188 HB3 LYS 23 HB1 LYS 23 3.872 -2.083 0.647
189 HG2 LYS 23 HG2 LYS 23 4.245 -0.935 2.652
190 HG3 LYS 23 HG1 LYS 23 5.285 -0.143 1.468
191 HD2 LYS 23 HD2 LYS 23 4.186 1.526 2.842
192 HD3 LYS 23 HD1 LYS 23 3.589 1.622 1.186
193 HE2 LYS 23 HE2 LYS 23 1.577 0.429 1.796
194 HE3 LYS 23 HE1 LYS 23 2.191 0.167 3.427
195 HZ1 LYS 23 HZ1 LYS 23 1.526 2.799 2.220
196 HZ2 LYS 23 HZ2 LYS 23 2.153 2.564 3.774
197 HZ3 LYS 23 HZ3 LYS 23 0.618 1.978 3.387
198 H HMR 24 HN B3R 24 4.678 -2.674 -1.632
199 HA HMR 24 HB B3R 24 7.452 -1.747 -1.684
200 HB2 HMR 24 HG1 B3R 24 6.230 -4.528 -2.237
201 HB3 HMR 24 HG2 B3R 24 6.780 -3.998 -0.656
202 HG2 HMR 24 HD1 B3R 24 9.062 -3.833 -1.490
203 HG3 HMR 24 HD2 B3R 24 8.519 -4.351 -3.086
204 HD2 HMR 24 HE1 B3R 24 7.771 -6.479 -2.150
205 HD3 HMR 24 HE2 B3R 24 8.300 -5.964 -0.549
206 HE HMR 24 HF B3R 24 10.412 -5.844 -2.465
207 HH1 HMR 24 HH21 B3R 24 12.119 -7.327 -2.315
208 HH21 HMR 24 HH11 B3R 24 8.639 -8.034 -0.389
209 HH22 HMR 24 HH12 B3R 24 9.939 -9.174 -0.268
210 HC1 HMR 24 HA1 B3R 24 7.391 -3.180 -4.016
211 HC2 HMR 24 HA2 B3R 24 5.766 -2.516 -4.045
212 HH2 HMR 24 HH22 B3R 24 11.929 -8.769 -1.369
213 H THR 25 HN THR 25 5.479 -0.290 -4.108
214 HA THR 25 HA THR 25 7.270 0.985 -5.888
215 HB THR 25 HB THR 25 4.907 2.121 -4.389
216 HG1 THR 25 HG1 THR 25 3.713 1.469 -6.130
217 HG21 THR 25 HG21 THR 25 4.833 3.797 -6.169
218 HG22 THR 25 HG22 THR 25 6.292 3.110 -6.885
219 HG23 THR 25 HG23 THR 25 6.364 3.870 -5.295
220 H HIS 26 HN HIS 26 6.450 1.575 -2.466
221 HA HIS 26 HA HIS 26 8.318 3.804 -2.385
222 HB2 HIS 26 HB2 HIS 26 6.737 2.596 -0.110
223 HB3 HIS 26 HB1 HIS 26 7.566 4.148 -0.107
224 HD1 HIS 26 HD1 HIS 26 6.491 5.883 -2.113
225 HD2 HIS 26 HD2 HIS 26 4.147 2.800 -0.569
226 HE1 HIS 26 HE1 HIS 26 4.058 6.507 -2.572
227 HG B3T 27 HG B3T 27 10.243 -1.405 1.052
228 HOD1 B3T 27 HD1 B3T 27 7.573 -0.955 0.172
229 H1D2 B3T 27 HD21 B3T 27 9.918 0.754 2.158
230 H2D2 B3T 27 HD22 B3T 27 8.699 -0.408 2.679
231 H3D2 B3T 27 HD23 B3T 27 8.281 0.845 1.511
232 HB B3T 27 HB B3T 27 10.770 0.701 -0.161
233 HN B3T 27 HN B3T 27 8.062 0.490 -1.293
234 HA B3T 27 HA1 B3T 27 10.213 -0.544 -2.541
235 HAA B3T 27 HA2 B3T 27 10.128 -1.882 -1.400
236 H GLY 28 HN GLY 28 11.987 -2.956 -1.762
237 HA2 GLY 28 HA2 GLY 28 14.252 -3.355 -1.937
238 HA3 GLY 28 HA1 GLY 28 14.490 -1.634 -2.193
239 H GLU 29 HN GLU 29 14.104 -0.284 -0.171
240 HA GLU 29 HA GLU 29 15.798 -1.311 1.916
241 HB2 GLU 29 HB2 GLU 29 14.301 1.312 1.728
242 HB3 GLU 29 HB1 GLU 29 15.531 0.923 2.919
243 HG2 GLU 29 HG2 GLU 29 15.931 1.161 -0.054
244 HG3 GLU 29 HG1 GLU 29 16.464 2.302 1.181
245 H LYS 30 HN LYS 30 14.388 -3.081 2.520
246 HA LYS 30 HA LYS 30 12.544 -2.280 4.617
247 HB2 LYS 30 HB2 LYS 30 11.187 -2.513 2.513
248 HB3 LYS 30 HB1 LYS 30 11.673 -4.200 2.446
249 HG2 LYS 30 HG2 LYS 30 9.456 -3.988 3.391
250 HG3 LYS 30 HG1 LYS 30 10.584 -4.589 4.610
251 HD2 LYS 30 HD2 LYS 30 10.764 -2.356 5.564
252 HD3 LYS 30 HD1 LYS 30 9.687 -1.721 4.317
253 HE2 LYS 30 HE2 LYS 30 7.886 -3.139 5.142
254 HE3 LYS 30 HE1 LYS 30 8.963 -3.806 6.371
255 HZ1 LYS 30 HZ1 LYS 30 7.555 -2.080 7.284
256 HZ2 LYS 30 HZ2 LYS 30 8.134 -0.965 6.153
257 HZ3 LYS 30 HZ3 LYS 30 9.176 -1.597 7.324
258 HN1 NH2 31 HN1 NH2 31 13.202 -5.287 2.856
259 HN2 NH2 31 HN2 NH2 31 13.828 -6.154 4.214
Start of MODEL 7
1 H2 PRO 1 HT1 PRO 1 -11.369 0.099 4.793
2 H3 PRO 1 HT2 PRO 1 -11.712 -1.328 4.075
3 HA PRO 1 HA PRO 1 -10.489 -0.983 2.373
4 HB2 PRO 1 HB2 PRO 1 -10.416 1.814 1.897
5 HB3 PRO 1 HB1 PRO 1 -11.259 0.582 0.947
6 HG2 PRO 1 HG2 PRO 1 -12.294 2.340 3.099
7 HG3 PRO 1 HG1 PRO 1 -13.132 1.661 1.692
8 HD2 PRO 1 HD2 PRO 1 -13.584 0.690 4.135
9 HD3 PRO 1 HD1 PRO 1 -13.487 -0.396 2.738
10 H PHE 2 HN PHE 2 -8.306 -0.172 1.998
11 HA PHE 2 HA PHE 2 -7.123 0.937 4.462
12 HB2 PHE 2 HB2 PHE 2 -5.794 -0.943 2.494
13 HB3 PHE 2 HB1 PHE 2 -5.141 -0.392 4.035
14 HD1 PHE 2 HD1 PHE 2 -7.129 -2.856 2.369
15 HD2 PHE 2 HD2 PHE 2 -6.314 -1.091 6.154
16 HE1 PHE 2 HE1 PHE 2 -8.142 -4.793 3.487
17 HE2 PHE 2 HE2 PHE 2 -7.324 -3.032 7.281
18 HZ PHE 2 HZ PHE 2 -8.242 -4.886 5.945
19 HE3 9KK 3 HE3 MEB 3 -5.216 8.996 1.894
20 HE2 9KK 3 HE2 MEB 3 -6.270 8.512 0.564
21 HE1 9KK 3 HE1 MEB 3 -6.896 9.531 1.860
22 HD2 9KK 3 HD1 MEB 3 -6.587 7.704 3.453
23 HD3 9KK 3 HD2 MEB 3 -7.645 7.220 2.118
24 HG2 9KK 3 HG1 MEB 3 -5.732 6.131 1.017
25 HG3 9KK 3 HG2 MEB 3 -4.695 6.599 2.364
26 HB2 9KK 3 HB1 MEB 3 -5.974 5.244 3.881
27 HB3 9KK 3 HB2 MEB 3 -7.139 4.862 2.621
28 HA 9KK 3 HA MEB 3 -5.381 3.659 1.372
29 HM1 9KK 3 HM1 MEB 3 -6.887 3.033 5.019
30 HM3 9KK 3 HM3 MEB 3 -5.540 1.902 5.115
31 HM2 9KK 3 HM2 MEB 3 -5.230 3.635 5.011
32 H CYS 4 HN CYS 4 -3.344 3.758 0.819
33 HA CYS 4 HA CYS 4 -1.201 3.625 2.690
34 HB2 CYS 4 HB2 CYS 4 -0.962 2.672 0.452
35 HB3 CYS 4 HB1 CYS 4 -1.193 4.260 -0.270
36 H THR 5 HN THR 5 -1.099 5.332 4.048
37 HA THR 5 HA THR 5 -1.298 8.028 2.965
38 HB THR 5 HB THR 5 -1.249 8.724 5.378
39 HG1 THR 5 HG1 THR 5 -1.575 7.004 6.909
40 HG21 THR 5 HG21 THR 5 -3.361 6.707 4.610
41 HG22 THR 5 HG22 THR 5 -3.366 8.420 4.195
42 HG23 THR 5 HG23 THR 5 -3.512 7.922 5.880
43 H TRP 6 HN TRP 6 0.954 6.540 2.222
44 HA TRP 6 HA TRP 6 3.255 7.085 3.752
45 HB2 TRP 6 HB2 TRP 6 3.025 5.433 1.838
46 HB3 TRP 6 HB1 TRP 6 3.103 6.803 0.745
47 HD1 TRP 6 HD1 TRP 6 5.478 8.019 0.464
48 HE1 TRP 6 HE1 TRP 6 7.874 7.218 0.965
49 HE3 TRP 6 HE3 TRP 6 4.383 4.029 3.460
50 HZ2 TRP 6 HZ2 TRP 6 9.126 5.162 2.441
51 HZ3 TRP 6 HZ3 TRP 6 6.237 2.701 4.378
52 HH2 TRP 6 HH2 TRP 6 8.556 3.255 3.880
53 H AIB 7 HN AIB 7 4.847 8.682 3.431
54 HB11 AIB 7 HB11 AIB 7 6.119 10.641 4.252
55 HB12 AIB 7 HB12 AIB 7 6.434 11.843 3.000
56 HB13 AIB 7 HB13 AIB 7 6.767 10.139 2.692
57 HB21 AIB 7 HB21 AIB 7 4.103 12.641 3.169
58 HB22 AIB 7 HB22 AIB 7 3.893 11.464 4.466
59 HB23 AIB 7 HB23 AIB 7 2.777 11.478 3.102
60 H GLY 8 HN GLY 8 2.982 11.964 1.295
61 HA2 GLY 8 HA2 GLY 8 3.200 13.000 -0.815
62 HA3 GLY 8 HA1 GLY 8 4.598 11.986 -1.147
63 H CYS 9 HN CYS 9 2.024 10.255 0.178
64 HA CYS 9 HA CYS 9 1.115 9.414 -2.493
65 HB2 CYS 9 HB2 CYS 9 2.731 7.829 -1.328
66 HB3 CYS 9 HB1 CYS 9 1.476 7.582 -0.124
67 H GLY 10 HN GLY 10 -0.905 7.814 -1.996
68 HA2 GLY 10 HA2 GLY 10 -2.601 8.205 0.141
69 HA3 GLY 10 HA1 GLY 10 -2.928 9.537 -0.955
70 H LYS 11 HN LYS 11 -2.216 6.093 -1.503
71 HA LYS 11 HA LYS 11 -4.448 6.006 -3.384
72 HB2 LYS 11 HB2 LYS 11 -2.137 4.129 -2.874
73 HB3 LYS 11 HB1 LYS 11 -3.440 3.767 -3.994
74 HG2 LYS 11 HG2 LYS 11 -1.611 6.154 -4.209
75 HG3 LYS 11 HG1 LYS 11 -1.406 4.640 -5.091
76 HD2 LYS 11 HD2 LYS 11 -3.719 4.995 -6.022
77 HD3 LYS 11 HD1 LYS 11 -3.678 6.608 -5.313
78 HE2 LYS 11 HE2 LYS 11 -1.688 5.543 -7.314
79 HE3 LYS 11 HE1 LYS 11 -3.052 6.584 -7.707
80 HZ1 LYS 11 HZ1 LYS 11 -2.106 8.293 -6.279
81 HZ2 LYS 11 HZ2 LYS 11 -1.020 7.853 -7.498
82 HZ3 LYS 11 HZ3 LYS 11 -0.790 7.294 -5.920
83 HA MMO 12 HA MER 12 -6.423 3.231 -0.476
84 HCB1 MMO 12 HB1 MER 12 -8.863 3.567 -0.886
85 HCB2 MMO 12 HB2 MER 12 -8.463 4.357 -2.406
86 HCG1 MMO 12 HG1 MER 12 -7.216 6.073 -1.160
87 HCG2 MMO 12 HG2 MER 12 -7.686 5.287 0.348
88 HCD1 MMO 12 HD1 MER 12 -9.648 6.322 -1.679
89 HCD2 MMO 12 HD2 MER 12 -9.089 7.252 -0.293
90 HH21 MMO 12 HH11 MER 12 -11.424 7.097 -1.555
91 HH22 MMO 12 HH12 MER 12 -13.049 6.825 -1.010
92 HH11 MMO 12 HH21 MER 12 -13.455 5.445 0.795
93 HC1 MMO 12 HM1 MER 12 -5.468 4.464 -4.335
94 HC2 MMO 12 HM2 MER 12 -6.646 5.596 -3.667
95 HC3 MMO 12 HM3 MER 12 -7.111 3.927 -4.000
96 HE MMO 12 HE MER 12 -9.992 5.024 0.879
97 HH12 MMO 12 HH22 MER 12 -12.127 4.681 1.612
98 H PHE 13 HN PHE 13 -6.823 1.158 -0.269
99 HA PHE 13 HA PHE 13 -7.426 -0.450 -2.657
100 HB2 PHE 13 HB2 PHE 13 -5.435 -1.139 -0.483
101 HB3 PHE 13 HB1 PHE 13 -5.806 -2.112 -1.903
102 HD1 PHE 13 HD1 PHE 13 -5.135 -1.342 -4.139
103 HD2 PHE 13 HD2 PHE 13 -3.965 0.707 -0.603
104 HE1 PHE 13 HE1 PHE 13 -3.368 -0.192 -5.397
105 HE2 PHE 13 HE2 PHE 13 -2.193 1.862 -1.852
106 HZ PHE 13 HZ PHE 13 -1.955 1.489 -4.269
107 H THR 14 HN THR 14 -7.973 -2.799 -1.898
108 HA THR 14 HA THR 14 -9.827 -2.540 0.378
109 HB THR 14 HB THR 14 -11.110 -4.414 -0.759
110 HG1 THR 14 HG1 THR 14 -9.034 -4.120 -2.526
111 HG21 THR 14 HG21 THR 14 -10.873 -1.758 -2.177
112 HG22 THR 14 HG22 THR 14 -11.898 -2.110 -0.786
113 HG23 THR 14 HG23 THR 14 -12.222 -2.882 -2.338
114 H ARG 15 HN ARG 15 -7.196 -4.361 -0.915
115 HA ARG 15 HA ARG 15 -7.455 -6.218 1.354
116 HB2 ARG 15 HB2 ARG 15 -6.183 -6.708 -1.338
117 HB3 ARG 15 HB1 ARG 15 -6.119 -7.827 0.012
118 HG2 ARG 15 HG2 ARG 15 -8.578 -7.985 -0.038
119 HG3 ARG 15 HG1 ARG 15 -8.591 -6.929 -1.453
120 HD2 ARG 15 HD2 ARG 15 -7.214 -8.569 -2.662
121 HD3 ARG 15 HD1 ARG 15 -7.254 -9.624 -1.252
122 HE ARG 15 HE ARG 15 -9.843 -8.874 -2.300
123 HH11 ARG 15 HH11 ARG 15 -7.230 -11.199 -2.387
124 HH12 ARG 15 HH12 ARG 15 -8.221 -12.486 -2.994
125 HH21 ARG 15 HH21 ARG 15 -11.154 -10.566 -3.113
126 HH22 ARG 15 HH22 ARG 15 -10.459 -12.130 -3.400
127 H SER 16 HN SER 16 -5.776 -6.502 2.671
128 HA SER 16 HA SER 16 -3.846 -4.475 2.895
129 HB2 SER 16 HB2 SER 16 -3.917 -7.193 4.220
130 HB3 SER 16 HB1 SER 16 -2.948 -5.815 4.744
131 HG SER 16 HG SER 16 -5.205 -6.292 5.683
132 HG3 B3D 17 HG2 B3D 17 -1.165 -9.061 2.145
133 HG2 B3D 17 HG1 B3D 17 -2.293 -9.796 1.017
134 HB B3D 17 HB B3D 17 -0.986 -7.020 0.641
135 H B3D 17 HN B3D 17 -3.726 -7.687 1.477
136 HA1 B3D 17 HA1 B3D 17 -1.790 -8.774 -1.284
137 HA2 B3D 17 HA2 B3D 17 -3.350 -8.070 -0.872
138 H GLU 18 HN GLU 18 -3.909 -6.260 -1.761
139 HA GLU 18 HA GLU 18 -2.429 -5.005 -3.774
140 HB2 GLU 18 HB2 GLU 18 -4.696 -3.870 -2.139
141 HB3 GLU 18 HB1 GLU 18 -4.126 -3.240 -3.676
142 HG2 GLU 18 HG2 GLU 18 -4.840 -5.274 -4.788
143 HG3 GLU 18 HG1 GLU 18 -5.372 -5.940 -3.245
144 H LEU 19 HN LEU 19 -3.086 -4.030 -0.429
145 HA LEU 19 HA LEU 19 -1.834 -1.525 -0.589
146 HB2 LEU 19 HB2 LEU 19 -3.493 -2.226 1.118
147 HB3 LEU 19 HB1 LEU 19 -2.281 -3.259 1.843
148 HG LEU 19 HG LEU 19 -2.760 -1.030 2.979
149 HD11 LEU 19 HD11 LEU 19 -0.426 -0.668 3.585
150 HD12 LEU 19 HD12 LEU 19 0.084 -1.661 2.218
151 HD13 LEU 19 HD13 LEU 19 -0.825 -2.386 3.544
152 HD21 LEU 19 HD21 LEU 19 -1.114 0.009 0.677
153 HD22 LEU 19 HD22 LEU 19 -1.576 0.921 2.113
154 HD23 LEU 19 HD23 LEU 19 -2.812 0.367 0.987
155 H GLN 20 HN GLN 20 -0.627 -4.627 0.644
156 HA GLN 20 HA GLN 20 1.910 -3.550 1.373
157 HB2 GLN 20 HB2 GLN 20 0.876 -5.486 2.504
158 HB3 GLN 20 HB1 GLN 20 1.086 -6.433 1.043
159 HG2 GLN 20 HG2 GLN 20 3.461 -6.346 1.234
160 HG3 GLN 20 HG1 GLN 20 3.361 -5.190 2.561
161 HE21 GLN 20 HE21 GLN 20 1.145 -6.509 3.855
162 HE22 GLN 20 HE22 GLN 20 1.781 -7.945 4.578
163 H HMR 21 HN B3R 21 0.884 -5.750 -1.264
164 HA HMR 21 HB B3R 21 3.427 -5.026 -2.567
165 HB2 HMR 21 HG1 B3R 21 3.310 -7.231 -3.667
166 HB3 HMR 21 HG2 B3R 21 1.643 -7.460 -3.165
167 HG2 HMR 21 HD1 B3R 21 2.329 -7.705 -0.862
168 HG3 HMR 21 HD2 B3R 21 4.007 -7.391 -1.307
169 HD2 HMR 21 HE1 B3R 21 4.221 -9.428 -2.419
170 HD3 HMR 21 HE2 B3R 21 2.478 -9.640 -2.565
171 HE HMR 21 HF B3R 21 2.575 -9.859 -0.020
172 HH1 HMR 21 HH11 B3R 21 5.116 -10.937 -2.187
173 HH21 HMR 21 HH21 B3R 21 4.668 -12.487 0.922
174 HH22 HMR 21 HH22 B3R 21 3.331 -11.486 1.395
175 HC1 HMR 21 HA1 B3R 21 1.825 -5.646 -4.691
176 HC2 HMR 21 HA2 B3R 21 0.609 -5.007 -3.592
177 HH2 HMR 21 HH12 B3R 21 5.681 -12.175 -1.112
178 H HIS 22 HN HIS 22 0.750 -2.906 -2.884
179 HA HIS 22 HA HIS 22 1.952 -1.125 -4.820
180 HB2 HIS 22 HB2 HIS 22 -0.292 -0.595 -4.344
181 HB3 HIS 22 HB1 HIS 22 -0.063 -0.790 -2.611
182 HD1 HIS 22 HD1 HIS 22 0.266 1.743 -5.364
183 HD2 HIS 22 HD2 HIS 22 1.160 1.348 -1.310
184 HE1 HIS 22 HE1 HIS 22 0.892 4.068 -4.518
185 H LYS 23 HN LYS 23 2.026 -1.587 -1.278
186 HA LYS 23 HA LYS 23 3.644 0.534 -0.579
187 HB2 LYS 23 HB2 LYS 23 2.515 -1.108 0.985
188 HB3 LYS 23 HB1 LYS 23 3.853 -2.204 0.675
189 HG2 LYS 23 HG2 LYS 23 4.329 -1.123 2.717
190 HG3 LYS 23 HG1 LYS 23 5.391 -0.396 1.512
191 HD2 LYS 23 HD2 LYS 23 4.461 1.331 2.940
192 HD3 LYS 23 HD1 LYS 23 3.819 1.495 1.307
193 HE2 LYS 23 HE2 LYS 23 1.753 0.393 1.986
194 HE3 LYS 23 HE1 LYS 23 2.398 0.155 3.609
195 HZ1 LYS 23 HZ1 LYS 23 2.520 2.572 3.851
196 HZ2 LYS 23 HZ2 LYS 23 0.939 2.052 3.558
197 HZ3 LYS 23 HZ3 LYS 23 1.834 2.769 2.316
198 H HMR 24 HN B3R 24 4.574 -2.681 -1.701
199 HA HMR 24 HB B3R 24 7.325 -1.710 -1.926
200 HB2 HMR 24 HG1 B3R 24 6.119 -4.491 -2.464
201 HB3 HMR 24 HG2 B3R 24 6.863 -4.016 -0.947
202 HG2 HMR 24 HD1 B3R 24 9.009 -3.780 -2.028
203 HG3 HMR 24 HD2 B3R 24 8.286 -4.144 -3.593
204 HD2 HMR 24 HE1 B3R 24 7.669 -6.367 -2.797
205 HD3 HMR 24 HE2 B3R 24 8.386 -6.004 -1.230
206 HE HMR 24 HF B3R 24 10.479 -5.606 -2.769
207 HH1 HMR 24 HH21 B3R 24 11.943 -7.123 -3.644
208 HH21 HMR 24 HH11 B3R 24 8.103 -8.170 -2.945
209 HH22 HMR 24 HH12 B3R 24 9.218 -9.325 -3.606
210 HC1 HMR 24 HA1 B3R 24 6.891 -3.129 -4.303
211 HC2 HMR 24 HA2 B3R 24 5.417 -2.200 -4.113
212 HH2 HMR 24 HH22 B3R 24 11.393 -8.731 -4.001
213 H THR 25 HN THR 25 5.501 0.048 -4.081
214 HA THR 25 HA THR 25 7.651 1.024 -5.774
215 HB THR 25 HB THR 25 5.285 1.421 -6.423
216 HG1 THR 25 HG1 THR 25 7.294 3.271 -6.267
217 HG21 THR 25 HG21 THR 25 4.030 3.207 -5.269
218 HG22 THR 25 HG22 THR 25 5.284 3.265 -4.029
219 HG23 THR 25 HG23 THR 25 4.306 1.810 -4.228
220 H HIS 26 HN HIS 26 6.754 1.176 -2.476
221 HA HIS 26 HA HIS 26 8.452 3.551 -2.090
222 HB2 HIS 26 HB2 HIS 26 6.702 2.178 -0.036
223 HB3 HIS 26 HB1 HIS 26 7.556 3.701 0.165
224 HD1 HIS 26 HD1 HIS 26 6.631 5.555 -1.902
225 HD2 HIS 26 HD2 HIS 26 4.129 2.562 -0.439
226 HE1 HIS 26 HE1 HIS 26 4.239 6.328 -2.329
227 HG B3T 27 HG B3T 27 10.106 -1.011 2.133
228 HOD1 B3T 27 HD1 B3T 27 7.786 0.335 2.518
229 H1D2 B3T 27 HD21 B3T 27 11.017 1.258 2.098
230 H2D2 B3T 27 HD22 B3T 27 9.847 1.067 3.402
231 H3D2 B3T 27 HD23 B3T 27 9.388 1.914 1.926
232 HB B3T 27 HB B3T 27 10.679 0.154 0.014
233 HN B3T 27 HN B3T 27 7.787 0.479 -0.437
234 HA B3T 27 HA1 B3T 27 9.270 -1.518 -1.433
235 HAA B3T 27 HA2 B3T 27 8.721 -2.107 0.131
236 H GLY 28 HN GLY 28 9.815 -3.744 0.911
237 HA2 GLY 28 HA2 GLY 28 11.507 -5.256 1.257
238 HA3 GLY 28 HA1 GLY 28 12.293 -4.612 -0.175
239 H GLU 29 HN GLU 29 13.919 -5.352 1.800
240 HA GLU 29 HA GLU 29 15.688 -4.643 3.040
241 HB2 GLU 29 HB2 GLU 29 15.047 -1.958 1.801
242 HB3 GLU 29 HB1 GLU 29 16.561 -2.395 2.580
243 HG2 GLU 29 HG2 GLU 29 17.101 -3.926 0.859
244 HG3 GLU 29 HG1 GLU 29 15.485 -3.816 0.161
245 H LYS 30 HN LYS 30 13.336 -4.842 4.451
246 HA LYS 30 HA LYS 30 13.796 -2.878 6.544
247 HB2 LYS 30 HB2 LYS 30 11.336 -2.430 6.760
248 HB3 LYS 30 HB1 LYS 30 12.072 -1.754 5.314
249 HG2 LYS 30 HG2 LYS 30 11.168 -3.561 3.976
250 HG3 LYS 30 HG1 LYS 30 10.484 -4.309 5.420
251 HD2 LYS 30 HD2 LYS 30 9.100 -2.304 5.778
252 HD3 LYS 30 HD1 LYS 30 9.761 -1.603 4.297
253 HE2 LYS 30 HE2 LYS 30 8.831 -3.438 2.996
254 HE3 LYS 30 HE1 LYS 30 8.206 -4.183 4.465
255 HZ1 LYS 30 HZ1 LYS 30 6.826 -2.197 4.793
256 HZ2 LYS 30 HZ2 LYS 30 6.465 -2.994 3.348
257 HZ3 LYS 30 HZ3 LYS 30 7.382 -1.571 3.322
258 HN1 NH2 31 HN1 NH2 31 14.684 -5.100 7.086
259 HN2 NH2 31 HN2 NH2 31 13.642 -6.130 8.004
Start of MODEL 8
1 H2 PRO 1 HT1 PRO 1 -10.928 0.144 5.146
2 H3 PRO 1 HT2 PRO 1 -11.648 -1.142 4.449
3 HA PRO 1 HA PRO 1 -10.345 -1.155 2.795
4 HB2 PRO 1 HB2 PRO 1 -9.807 1.457 1.958
5 HB3 PRO 1 HB1 PRO 1 -11.029 0.370 1.271
6 HG2 PRO 1 HG2 PRO 1 -11.328 2.517 3.308
7 HG3 PRO 1 HG1 PRO 1 -12.452 2.017 2.035
8 HD2 PRO 1 HD2 PRO 1 -12.886 1.345 4.578
9 HD3 PRO 1 HD1 PRO 1 -13.237 0.207 3.268
10 H PHE 2 HN PHE 2 -8.136 -0.020 2.074
11 HA PHE 2 HA PHE 2 -6.667 0.685 4.522
12 HB2 PHE 2 HB2 PHE 2 -5.591 -0.997 2.249
13 HB3 PHE 2 HB1 PHE 2 -4.806 -0.660 3.788
14 HD1 PHE 2 HD1 PHE 2 -7.352 -2.643 2.080
15 HD2 PHE 2 HD2 PHE 2 -5.500 -1.783 5.812
16 HE1 PHE 2 HE1 PHE 2 -8.360 -4.666 3.041
17 HE2 PHE 2 HE2 PHE 2 -6.501 -3.816 6.776
18 HZ PHE 2 HZ PHE 2 -7.935 -5.252 5.389
19 HE3 9KK 3 HE3 MEB 3 -6.627 9.427 2.399
20 HE2 9KK 3 HE2 MEB 3 -4.939 8.917 2.387
21 HE1 9KK 3 HE1 MEB 3 -6.009 8.462 1.060
22 HD2 9KK 3 HD1 MEB 3 -6.253 7.550 3.924
23 HD3 9KK 3 HD2 MEB 3 -7.337 7.100 2.598
24 HG2 9KK 3 HG1 MEB 3 -5.400 6.128 1.397
25 HG3 9KK 3 HG2 MEB 3 -4.385 6.499 2.791
26 HB2 9KK 3 HB1 MEB 3 -5.638 5.012 4.181
27 HB3 9KK 3 HB2 MEB 3 -6.829 4.747 2.913
28 HA 9KK 3 HA MEB 3 -5.137 3.630 1.535
29 HM1 9KK 3 HM1 MEB 3 -6.336 2.684 5.245
30 HM3 9KK 3 HM3 MEB 3 -4.979 1.572 5.093
31 HM2 9KK 3 HM2 MEB 3 -4.692 3.312 5.128
32 H CYS 4 HN CYS 4 -3.147 3.706 0.886
33 HA CYS 4 HA CYS 4 -0.883 3.577 2.583
34 HB2 CYS 4 HB2 CYS 4 -0.829 2.774 0.260
35 HB3 CYS 4 HB1 CYS 4 -1.096 4.417 -0.317
36 H THR 5 HN THR 5 -0.800 5.214 4.042
37 HA THR 5 HA THR 5 -1.198 7.963 3.151
38 HB THR 5 HB THR 5 -0.617 7.113 5.982
39 HG1 THR 5 HG1 THR 5 -2.559 6.102 4.572
40 HG21 THR 5 HG21 THR 5 -2.057 9.035 6.511
41 HG22 THR 5 HG22 THR 5 -2.293 9.331 4.789
42 HG23 THR 5 HG23 THR 5 -0.691 9.516 5.506
43 H TRP 6 HN TRP 6 1.026 6.898 2.049
44 HA TRP 6 HA TRP 6 3.390 7.434 3.596
45 HB2 TRP 6 HB2 TRP 6 3.176 5.703 1.737
46 HB3 TRP 6 HB1 TRP 6 3.177 7.044 0.607
47 HD1 TRP 6 HD1 TRP 6 5.485 8.418 0.339
48 HE1 TRP 6 HE1 TRP 6 7.926 7.710 0.760
49 HE3 TRP 6 HE3 TRP 6 4.640 4.273 3.198
50 HZ2 TRP 6 HZ2 TRP 6 9.303 5.654 2.117
51 HZ3 TRP 6 HZ3 TRP 6 6.569 2.987 4.012
52 HH2 TRP 6 HH2 TRP 6 8.850 3.662 3.480
53 H AIB 7 HN AIB 7 4.907 9.098 3.110
54 HB11 AIB 7 HB11 AIB 7 6.330 12.289 2.368
55 HB12 AIB 7 HB12 AIB 7 6.703 10.588 2.087
56 HB13 AIB 7 HB13 AIB 7 6.199 11.128 3.688
57 HB21 AIB 7 HB21 AIB 7 3.993 11.896 4.099
58 HB22 AIB 7 HB22 AIB 7 2.725 11.770 2.884
59 HB23 AIB 7 HB23 AIB 7 3.976 13.001 2.724
60 H GLY 8 HN GLY 8 2.725 12.225 1.035
61 HA2 GLY 8 HA2 GLY 8 2.605 13.142 -1.121
62 HA3 GLY 8 HA1 GLY 8 4.077 12.278 -1.545
63 H CYS 9 HN CYS 9 1.619 10.473 0.043
64 HA CYS 9 HA CYS 9 0.586 9.471 -2.508
65 HB2 CYS 9 HB2 CYS 9 2.570 8.102 -1.657
66 HB3 CYS 9 HB1 CYS 9 1.526 7.619 -0.327
67 H GLY 10 HN GLY 10 -1.443 8.358 -2.313
68 HA2 GLY 10 HA2 GLY 10 -2.707 8.165 0.282
69 HA3 GLY 10 HA1 GLY 10 -3.389 9.395 -0.775
70 H LYS 11 HN LYS 11 -2.052 6.315 -1.787
71 HA LYS 11 HA LYS 11 -4.343 5.779 -3.405
72 HB2 LYS 11 HB2 LYS 11 -1.896 4.128 -2.751
73 HB3 LYS 11 HB1 LYS 11 -3.127 3.637 -3.904
74 HG2 LYS 11 HG2 LYS 11 -1.565 6.195 -4.156
75 HG3 LYS 11 HG1 LYS 11 -1.058 4.668 -4.881
76 HD2 LYS 11 HD2 LYS 11 -3.204 4.577 -6.103
77 HD3 LYS 11 HD1 LYS 11 -3.631 6.149 -5.429
78 HE2 LYS 11 HE2 LYS 11 -1.231 5.593 -7.171
79 HE3 LYS 11 HE1 LYS 11 -2.744 6.304 -7.724
80 HZ1 LYS 11 HZ1 LYS 11 -2.367 8.151 -6.176
81 HZ2 LYS 11 HZ2 LYS 11 -1.131 8.022 -7.319
82 HZ3 LYS 11 HZ3 LYS 11 -0.876 7.479 -5.738
83 HA MMO 12 HA MER 12 -6.057 2.991 -0.354
84 HCB1 MMO 12 HB1 MER 12 -8.518 3.358 -0.492
85 HCB2 MMO 12 HB2 MER 12 -8.271 4.227 -2.001
86 HCG1 MMO 12 HG1 MER 12 -7.004 5.932 -0.867
87 HCG2 MMO 12 HG2 MER 12 -7.077 5.021 0.643
88 HCD1 MMO 12 HD1 MER 12 -8.696 6.838 0.639
89 HCD2 MMO 12 HD2 MER 12 -9.493 5.268 0.699
90 HH21 MMO 12 HH11 MER 12 -10.270 7.869 0.779
91 HH22 MMO 12 HH12 MER 12 -11.426 8.810 -0.106
92 HH11 MMO 12 HH21 MER 12 -11.902 8.295 -2.292
93 HC1 MMO 12 HM1 MER 12 -6.477 5.524 -3.432
94 HC2 MMO 12 HM2 MER 12 -7.109 3.904 -3.729
95 HC3 MMO 12 HM3 MER 12 -5.468 4.317 -4.229
96 HE MMO 12 HE MER 12 -9.570 5.737 -1.904
97 HH12 MMO 12 HH22 MER 12 -11.111 6.960 -3.064
98 H PHE 13 HN PHE 13 -6.710 0.940 -0.152
99 HA PHE 13 HA PHE 13 -7.456 -0.555 -2.567
100 HB2 PHE 13 HB2 PHE 13 -5.272 -1.315 -0.611
101 HB3 PHE 13 HB1 PHE 13 -5.820 -2.307 -1.958
102 HD1 PHE 13 HD1 PHE 13 -5.250 -1.740 -4.229
103 HD2 PHE 13 HD2 PHE 13 -3.917 0.651 -0.975
104 HE1 PHE 13 HE1 PHE 13 -3.620 -0.655 -5.709
105 HE2 PHE 13 HE2 PHE 13 -2.274 1.743 -2.448
106 HZ PHE 13 HZ PHE 13 -2.165 1.169 -4.805
107 H THR 14 HN THR 14 -8.444 -2.633 -2.102
108 HA THR 14 HA THR 14 -9.896 -2.552 0.444
109 HB THR 14 HB THR 14 -11.278 -2.597 -1.582
110 HG1 THR 14 HG1 THR 14 -11.753 -3.902 0.477
111 HG21 THR 14 HG21 THR 14 -11.353 -4.580 -3.016
112 HG22 THR 14 HG22 THR 14 -10.012 -5.284 -2.116
113 HG23 THR 14 HG23 THR 14 -9.763 -3.818 -3.063
114 H ARG 15 HN ARG 15 -7.205 -3.995 -0.763
115 HA ARG 15 HA ARG 15 -7.493 -6.240 1.114
116 HB2 ARG 15 HB2 ARG 15 -6.157 -6.294 -1.594
117 HB3 ARG 15 HB1 ARG 15 -6.018 -7.572 -0.397
118 HG2 ARG 15 HG2 ARG 15 -8.428 -7.947 -0.513
119 HG3 ARG 15 HG1 ARG 15 -8.567 -6.661 -1.712
120 HD2 ARG 15 HD2 ARG 15 -7.089 -7.919 -3.215
121 HD3 ARG 15 HD1 ARG 15 -6.989 -9.209 -2.019
122 HE ARG 15 HE ARG 15 -9.651 -8.482 -2.946
123 HH11 ARG 15 HH11 ARG 15 -6.928 -10.664 -3.173
124 HH12 ARG 15 HH12 ARG 15 -7.839 -11.929 -3.936
125 HH21 ARG 15 HH21 ARG 15 -10.862 -10.144 -3.936
126 HH22 ARG 15 HH22 ARG 15 -10.088 -11.641 -4.353
127 H SER 16 HN SER 16 -5.989 -6.304 2.617
128 HA SER 16 HA SER 16 -4.032 -4.313 2.897
129 HB2 SER 16 HB2 SER 16 -3.196 -5.824 4.770
130 HB3 SER 16 HB1 SER 16 -4.889 -5.338 4.872
131 HG SER 16 HG SER 16 -5.464 -7.347 4.670
132 HG3 B3D 17 HG2 B3D 17 -0.652 -9.478 1.088
133 HG2 B3D 17 HG1 B3D 17 -1.420 -8.998 2.594
134 HB B3D 17 HB B3D 17 -1.093 -7.042 0.929
135 H B3D 17 HN B3D 17 -3.839 -7.657 1.782
136 HA1 B3D 17 HA1 B3D 17 -1.925 -8.963 -0.860
137 HA2 B3D 17 HA2 B3D 17 -3.433 -8.104 -0.576
138 H GLU 18 HN GLU 18 -3.822 -6.351 -1.654
139 HA GLU 18 HA GLU 18 -1.997 -5.525 -3.691
140 HB2 GLU 18 HB2 GLU 18 -4.705 -4.455 -2.887
141 HB3 GLU 18 HB1 GLU 18 -3.818 -3.958 -4.322
142 HG2 GLU 18 HG2 GLU 18 -4.703 -6.778 -3.769
143 HG3 GLU 18 HG1 GLU 18 -5.604 -5.625 -4.749
144 H LEU 19 HN LEU 19 -3.114 -4.223 -0.621
145 HA LEU 19 HA LEU 19 -2.044 -1.638 -0.925
146 HB2 LEU 19 HB2 LEU 19 -3.686 -2.220 0.794
147 HB3 LEU 19 HB1 LEU 19 -2.527 -3.274 1.568
148 HG LEU 19 HG LEU 19 -2.980 -1.000 2.638
149 HD11 LEU 19 HD11 LEU 19 -1.158 -2.397 3.357
150 HD12 LEU 19 HD12 LEU 19 -0.635 -0.716 3.309
151 HD13 LEU 19 HD13 LEU 19 -0.150 -1.825 2.029
152 HD21 LEU 19 HD21 LEU 19 -1.610 0.859 1.786
153 HD22 LEU 19 HD22 LEU 19 -2.895 0.396 0.679
154 HD23 LEU 19 HD23 LEU 19 -1.233 -0.096 0.353
155 H GLN 20 HN GLN 20 -0.720 -4.518 0.700
156 HA GLN 20 HA GLN 20 1.785 -3.296 1.237
157 HB2 GLN 20 HB2 GLN 20 0.866 -5.198 2.535
158 HB3 GLN 20 HB1 GLN 20 1.125 -6.240 1.146
159 HG2 GLN 20 HG2 GLN 20 2.879 -6.448 2.859
160 HG3 GLN 20 HG1 GLN 20 3.501 -5.947 1.287
161 HE21 GLN 20 HE21 GLN 20 4.328 -3.874 1.037
162 HE22 GLN 20 HE22 GLN 20 4.706 -2.865 2.389
163 H HMR 21 HN B3R 21 0.753 -5.651 -1.235
164 HA HMR 21 HB B3R 21 3.306 -5.093 -2.591
165 HB2 HMR 21 HG1 B3R 21 2.929 -7.277 -3.716
166 HB3 HMR 21 HG2 B3R 21 1.286 -7.362 -3.102
167 HG2 HMR 21 HD1 B3R 21 2.228 -7.506 -0.802
168 HG3 HMR 21 HD2 B3R 21 3.831 -7.631 -1.529
169 HD2 HMR 21 HE1 B3R 21 2.885 -9.827 -0.955
170 HD3 HMR 21 HE2 B3R 21 3.193 -9.653 -2.681
171 HE HMR 21 HF B3R 21 0.595 -8.928 -2.439
172 HH1 HMR 21 HH11 B3R 21 2.412 -11.724 -1.396
173 HH21 HMR 21 HH21 B3R 21 -0.979 -12.033 -2.209
174 HH22 HMR 21 HH22 B3R 21 -1.192 -10.359 -2.613
175 HC1 HMR 21 HA1 B3R 21 1.672 -5.570 -4.711
176 HC2 HMR 21 HA2 B3R 21 0.487 -4.868 -3.615
177 HH2 HMR 21 HH12 B3R 21 1.064 -12.809 -1.520
178 H HIS 22 HN HIS 22 0.561 -2.777 -3.102
179 HA HIS 22 HA HIS 22 1.889 -1.084 -5.003
180 HB2 HIS 22 HB2 HIS 22 -0.330 -0.460 -4.566
181 HB3 HIS 22 HB1 HIS 22 -0.138 -0.648 -2.827
182 HD1 HIS 22 HD1 HIS 22 0.372 1.844 -5.603
183 HD2 HIS 22 HD2 HIS 22 1.069 1.483 -1.508
184 HE1 HIS 22 HE1 HIS 22 1.058 4.152 -4.772
185 H LYS 23 HN LYS 23 1.852 -1.314 -1.436
186 HA LYS 23 HA LYS 23 3.484 0.815 -0.828
187 HB2 LYS 23 HB2 LYS 23 2.254 -0.602 0.818
188 HB3 LYS 23 HB1 LYS 23 3.482 -1.843 0.618
189 HG2 LYS 23 HG2 LYS 23 4.111 -0.748 2.567
190 HG3 LYS 23 HG1 LYS 23 5.151 -0.034 1.334
191 HD2 LYS 23 HD2 LYS 23 4.308 1.721 2.752
192 HD3 LYS 23 HD1 LYS 23 3.561 1.866 1.162
193 HE2 LYS 23 HE2 LYS 23 1.514 0.906 1.954
194 HE3 LYS 23 HE1 LYS 23 2.254 0.470 3.493
195 HZ1 LYS 23 HZ1 LYS 23 1.820 3.246 2.525
196 HZ2 LYS 23 HZ2 LYS 23 2.491 2.808 4.018
197 HZ3 LYS 23 HZ3 LYS 23 0.873 2.451 3.680
198 H HMR 24 HN B3R 24 4.444 -2.496 -1.603
199 HA HMR 24 HB B3R 24 7.229 -1.621 -1.642
200 HB2 HMR 24 HG1 B3R 24 5.921 -4.376 -2.103
201 HB3 HMR 24 HG2 B3R 24 6.566 -3.824 -0.565
202 HG2 HMR 24 HD1 B3R 24 8.810 -3.760 -1.524
203 HG3 HMR 24 HD2 B3R 24 8.160 -4.320 -3.065
204 HD2 HMR 24 HE1 B3R 24 7.402 -6.380 -2.026
205 HD3 HMR 24 HE2 B3R 24 7.991 -5.821 -0.460
206 HE HMR 24 HF B3R 24 10.119 -5.767 -2.276
207 HH1 HMR 24 HH21 B3R 24 11.704 -7.405 -2.278
208 HH21 HMR 24 HH11 B3R 24 8.066 -8.113 -0.672
209 HH22 HMR 24 HH12 B3R 24 9.275 -9.355 -0.676
210 HC1 HMR 24 HA1 B3R 24 7.034 -3.149 -3.960
211 HC2 HMR 24 HA2 B3R 24 5.528 -2.248 -3.988
212 HH2 HMR 24 HH22 B3R 24 11.341 -8.955 -1.588
213 H THR 25 HN THR 25 5.582 0.012 -4.028
214 HA THR 25 HA THR 25 7.730 0.917 -5.732
215 HB THR 25 HB THR 25 5.380 1.380 -6.321
216 HG1 THR 25 HG1 THR 25 6.993 2.772 -7.140
217 HG21 THR 25 HG21 THR 25 4.437 1.780 -4.118
218 HG22 THR 25 HG22 THR 25 4.170 3.183 -5.151
219 HG23 THR 25 HG23 THR 25 5.438 3.220 -3.926
220 H HIS 26 HN HIS 26 6.683 1.473 -2.433
221 HA HIS 26 HA HIS 26 8.588 3.701 -2.196
222 HB2 HIS 26 HB2 HIS 26 6.774 2.665 -0.018
223 HB3 HIS 26 HB1 HIS 26 7.620 4.201 -0.067
224 HD1 HIS 26 HD1 HIS 26 6.629 5.833 -2.222
225 HD2 HIS 26 HD2 HIS 26 4.228 2.857 -0.563
226 HE1 HIS 26 HE1 HIS 26 4.207 6.483 -2.716
227 HG B3T 27 HG B3T 27 9.406 -1.412 1.849
228 HOD1 B3T 27 HD1 B3T 27 7.696 -2.313 1.010
229 H1D2 B3T 27 HD21 B3T 27 9.226 0.832 2.797
230 H2D2 B3T 27 HD22 B3T 27 7.807 -0.132 3.200
231 H3D2 B3T 27 HD23 B3T 27 7.714 1.086 1.928
232 HB B3T 27 HB B3T 27 10.329 0.533 0.652
233 HN B3T 27 HN B3T 27 7.751 0.600 -0.724
234 HA B3T 27 HA1 B3T 27 10.151 -0.708 -1.721
235 HAA B3T 27 HA2 B3T 27 9.499 -1.976 -0.688
236 H GLY 28 HN GLY 28 11.290 -3.310 -1.118
237 HA2 GLY 28 HA2 GLY 28 13.584 -3.868 -1.017
238 HA3 GLY 28 HA1 GLY 28 13.878 -2.394 -0.107
239 H GLU 29 HN GLU 29 13.173 -2.325 2.121
240 HA GLU 29 HA GLU 29 13.810 -4.753 3.477
241 HB2 GLU 29 HB2 GLU 29 12.780 -2.131 4.582
242 HB3 GLU 29 HB1 GLU 29 13.400 -3.455 5.547
243 HG2 GLU 29 HG2 GLU 29 15.194 -2.025 5.448
244 HG3 GLU 29 HG1 GLU 29 15.552 -3.166 4.156
245 H LYS 30 HN LYS 30 10.867 -2.772 3.249
246 HA LYS 30 HA LYS 30 9.328 -4.916 4.498
247 HB2 LYS 30 HB2 LYS 30 8.908 -2.594 5.218
248 HB3 LYS 30 HB1 LYS 30 8.460 -2.163 3.576
249 HG2 LYS 30 HG2 LYS 30 6.607 -3.835 3.727
250 HG3 LYS 30 HG1 LYS 30 7.003 -4.022 5.437
251 HD2 LYS 30 HD2 LYS 30 6.240 -1.422 4.107
252 HD3 LYS 30 HD1 LYS 30 5.140 -2.441 5.038
253 HE2 LYS 30 HE2 LYS 30 7.666 -1.190 6.115
254 HE3 LYS 30 HE1 LYS 30 6.047 -0.533 6.333
255 HZ1 LYS 30 HZ1 LYS 30 7.039 -3.146 7.333
256 HZ2 LYS 30 HZ2 LYS 30 5.442 -2.610 7.469
257 HZ3 LYS 30 HZ3 LYS 30 6.680 -1.781 8.262
258 HN1 NH2 31 HN1 NH2 31 9.236 -6.494 2.988
259 HN2 NH2 31 HN2 NH2 31 8.447 -6.331 1.458
Start of MODEL 9
1 H2 PRO 1 HT1 PRO 1 -10.207 1.135 1.824
2 H3 PRO 1 HT2 PRO 1 -11.548 1.778 2.495
3 HA PRO 1 HA PRO 1 -11.322 0.804 4.362
4 HB2 PRO 1 HB2 PRO 1 -10.029 -1.678 3.928
5 HB3 PRO 1 HB1 PRO 1 -11.732 -1.408 4.332
6 HG2 PRO 1 HG2 PRO 1 -10.463 -1.814 1.682
7 HG3 PRO 1 HG1 PRO 1 -12.086 -2.255 2.238
8 HD2 PRO 1 HD2 PRO 1 -11.741 -0.200 0.581
9 HD3 PRO 1 HD1 PRO 1 -12.924 -0.107 1.896
10 H PHE 2 HN PHE 2 -8.626 -0.420 2.333
11 HA PHE 2 HA PHE 2 -6.760 0.444 4.405
12 HB2 PHE 2 HB2 PHE 2 -6.276 -1.120 1.857
13 HB3 PHE 2 HB1 PHE 2 -5.080 -0.813 3.112
14 HD1 PHE 2 HD1 PHE 2 -7.818 -2.900 2.051
15 HD2 PHE 2 HD2 PHE 2 -5.413 -1.794 5.381
16 HE1 PHE 2 HE1 PHE 2 -8.540 -4.926 3.240
17 HE2 PHE 2 HE2 PHE 2 -6.126 -3.828 6.573
18 HZ PHE 2 HZ PHE 2 -7.692 -5.394 5.501
19 HE3 9KK 3 HE3 MEB 3 -6.221 8.210 1.083
20 HE2 9KK 3 HE2 MEB 3 -6.746 9.118 2.499
21 HE1 9KK 3 HE1 MEB 3 -5.058 8.629 2.341
22 HD2 9KK 3 HD1 MEB 3 -6.242 7.191 3.923
23 HD3 9KK 3 HD2 MEB 3 -7.420 6.779 2.667
24 HG2 9KK 3 HG1 MEB 3 -5.581 5.852 1.294
25 HG3 9KK 3 HG2 MEB 3 -4.454 6.202 2.606
26 HB2 9KK 3 HB1 MEB 3 -5.642 4.687 4.071
27 HB3 9KK 3 HB2 MEB 3 -6.844 4.379 2.823
28 HA 9KK 3 HA MEB 3 -5.102 3.380 1.400
29 HM1 9KK 3 HM1 MEB 3 -4.051 2.489 4.692
30 HM3 9KK 3 HM3 MEB 3 -5.695 2.171 5.243
31 HM2 9KK 3 HM2 MEB 3 -4.733 0.870 4.538
32 H CYS 4 HN CYS 4 -3.078 3.476 0.794
33 HA CYS 4 HA CYS 4 -0.844 3.504 2.540
34 HB2 CYS 4 HB2 CYS 4 -0.577 2.690 0.266
35 HB3 CYS 4 HB1 CYS 4 -1.075 4.250 -0.383
36 H THR 5 HN THR 5 -0.641 5.153 3.937
37 HA THR 5 HA THR 5 -1.178 7.869 2.975
38 HB THR 5 HB THR 5 -0.683 7.161 5.859
39 HG1 THR 5 HG1 THR 5 -2.632 6.149 4.343
40 HG21 THR 5 HG21 THR 5 -2.392 9.256 4.500
41 HG22 THR 5 HG22 THR 5 -0.813 9.535 5.236
42 HG23 THR 5 HG23 THR 5 -2.184 9.065 6.242
43 H TRP 6 HN TRP 6 1.171 6.516 2.159
44 HA TRP 6 HA TRP 6 3.454 7.252 3.639
45 HB2 TRP 6 HB2 TRP 6 3.400 5.579 1.765
46 HB3 TRP 6 HB1 TRP 6 3.213 6.914 0.642
47 HD1 TRP 6 HD1 TRP 6 5.355 8.504 0.256
48 HE1 TRP 6 HE1 TRP 6 7.869 8.062 0.578
49 HE3 TRP 6 HE3 TRP 6 5.069 4.344 3.206
50 HZ2 TRP 6 HZ2 TRP 6 9.511 6.189 1.908
51 HZ3 TRP 6 HZ3 TRP 6 7.157 3.285 3.955
52 HH2 TRP 6 HH2 TRP 6 9.330 4.188 3.319
53 H AIB 7 HN AIB 7 4.848 9.002 3.365
54 HB11 AIB 7 HB11 AIB 7 6.610 10.676 2.701
55 HB12 AIB 7 HB12 AIB 7 5.880 11.068 4.258
56 HB13 AIB 7 HB13 AIB 7 6.087 12.325 3.039
57 HB21 AIB 7 HB21 AIB 7 2.491 11.585 3.031
58 HB22 AIB 7 HB22 AIB 7 3.697 12.864 3.198
59 HB23 AIB 7 HB23 AIB 7 3.555 11.617 4.437
60 H GLY 8 HN GLY 8 2.809 12.359 1.306
61 HA2 GLY 8 HA2 GLY 8 3.017 13.403 -0.799
62 HA3 GLY 8 HA1 GLY 8 4.398 12.372 -1.146
63 H CYS 9 HN CYS 9 2.168 10.370 0.114
64 HA CYS 9 HA CYS 9 1.068 9.704 -2.534
65 HB2 CYS 9 HB2 CYS 9 2.785 8.130 -1.464
66 HB3 CYS 9 HB1 CYS 9 1.543 7.765 -0.275
67 H GLY 10 HN GLY 10 -0.796 7.845 -1.784
68 HA2 GLY 10 HA2 GLY 10 -2.483 8.176 0.301
69 HA3 GLY 10 HA1 GLY 10 -2.863 9.563 -0.710
70 H LYS 11 HN LYS 11 -2.330 6.060 -1.079
71 HA LYS 11 HA LYS 11 -4.437 6.044 -3.132
72 HB2 LYS 11 HB2 LYS 11 -2.194 4.063 -2.680
73 HB3 LYS 11 HB1 LYS 11 -3.372 3.994 -3.981
74 HG2 LYS 11 HG2 LYS 11 -1.347 6.189 -3.581
75 HG3 LYS 11 HG1 LYS 11 -1.199 4.851 -4.721
76 HD2 LYS 11 HD2 LYS 11 -3.269 5.622 -5.831
77 HD3 LYS 11 HD1 LYS 11 -3.316 7.000 -4.732
78 HE2 LYS 11 HE2 LYS 11 -1.147 7.751 -5.582
79 HE3 LYS 11 HE1 LYS 11 -1.104 6.374 -6.683
80 HZ1 LYS 11 HZ1 LYS 11 -3.104 7.222 -7.748
81 HZ2 LYS 11 HZ2 LYS 11 -1.852 8.356 -7.814
82 HZ3 LYS 11 HZ3 LYS 11 -3.116 8.556 -6.707
83 HA MMO 12 HA MER 12 -6.325 3.130 -0.322
84 HCB1 MMO 12 HB1 MER 12 -8.791 3.358 -0.799
85 HCB2 MMO 12 HB2 MER 12 -8.364 4.297 -2.220
86 HCG1 MMO 12 HG1 MER 12 -7.216 5.922 -0.765
87 HCG2 MMO 12 HG2 MER 12 -7.717 4.981 0.641
88 HCD1 MMO 12 HD1 MER 12 -10.061 5.336 0.040
89 HCD2 MMO 12 HD2 MER 12 -9.557 6.298 -1.347
90 HH21 MMO 12 HH11 MER 12 -10.891 7.579 -1.371
91 HH22 MMO 12 HH12 MER 12 -11.374 9.173 -0.882
92 HH11 MMO 12 HH21 MER 12 -10.454 10.136 0.995
93 HC1 MMO 12 HM1 MER 12 -7.072 3.980 -3.810
94 HC2 MMO 12 HM2 MER 12 -5.455 4.606 -4.123
95 HC3 MMO 12 HM3 MER 12 -6.665 5.634 -3.357
96 HE MMO 12 HE MER 12 -8.637 7.172 1.271
97 HH12 MMO 12 HH22 MER 12 -9.271 9.273 1.926
98 H PHE 13 HN PHE 13 -7.134 1.068 -0.135
99 HA PHE 13 HA PHE 13 -7.321 -0.552 -2.565
100 HB2 PHE 13 HB2 PHE 13 -5.393 -1.123 -0.303
101 HB3 PHE 13 HB1 PHE 13 -5.655 -2.137 -1.718
102 HD1 PHE 13 HD1 PHE 13 -5.015 -1.273 -3.967
103 HD2 PHE 13 HD2 PHE 13 -3.957 0.720 -0.367
104 HE1 PHE 13 HE1 PHE 13 -3.303 0.009 -5.181
105 HE2 PHE 13 HE2 PHE 13 -2.243 2.000 -1.570
106 HZ PHE 13 HZ PHE 13 -1.917 1.650 -3.984
107 H THR 14 HN THR 14 -8.043 -2.736 -2.150
108 HA THR 14 HA THR 14 -10.070 -2.741 -0.045
109 HB THR 14 HB THR 14 -9.754 -4.610 -2.405
110 HG1 THR 14 HG1 THR 14 -10.389 -2.876 -3.458
111 HG21 THR 14 HG21 THR 14 -12.118 -5.144 -1.986
112 HG22 THR 14 HG22 THR 14 -12.096 -4.101 -0.564
113 HG23 THR 14 HG23 THR 14 -11.102 -5.556 -0.604
114 H ARG 15 HN ARG 15 -7.191 -4.432 -1.077
115 HA ARG 15 HA ARG 15 -7.499 -6.246 1.231
116 HB2 ARG 15 HB2 ARG 15 -5.948 -6.731 -1.315
117 HB3 ARG 15 HB1 ARG 15 -6.113 -7.857 0.019
118 HG2 ARG 15 HG2 ARG 15 -8.403 -6.862 -1.663
119 HG3 ARG 15 HG1 ARG 15 -7.549 -8.381 -1.928
120 HD2 ARG 15 HD2 ARG 15 -8.203 -9.095 0.355
121 HD3 ARG 15 HD1 ARG 15 -9.131 -7.607 0.523
122 HE ARG 15 HE ARG 15 -10.114 -8.684 -1.751
123 HH11 ARG 15 HH11 ARG 15 -9.681 -9.939 1.490
124 HH12 ARG 15 HH12 ARG 15 -11.005 -11.054 1.370
125 HH21 ARG 15 HH21 ARG 15 -11.856 -10.148 -1.908
126 HH22 ARG 15 HH22 ARG 15 -12.245 -11.166 -0.558
127 H SER 16 HN SER 16 -5.860 -6.419 2.658
128 HA SER 16 HA SER 16 -4.007 -4.285 2.850
129 HB2 SER 16 HB2 SER 16 -4.995 -5.525 4.804
130 HB3 SER 16 HB1 SER 16 -3.957 -6.888 4.395
131 HG SER 16 HG SER 16 -3.137 -4.272 5.152
132 HG3 B3D 17 HG2 B3D 17 -1.202 -8.882 2.444
133 HG2 B3D 17 HG1 B3D 17 -2.408 -9.651 1.424
134 HB B3D 17 HB B3D 17 -1.041 -6.934 0.859
135 H B3D 17 HN B3D 17 -3.830 -7.516 1.566
136 HA1 B3D 17 HA1 B3D 17 -1.775 -8.778 -1.011
137 HA2 B3D 17 HA2 B3D 17 -3.350 -8.061 -0.693
138 H GLU 18 HN GLU 18 -3.867 -6.210 -1.574
139 HA GLU 18 HA GLU 18 -2.304 -5.134 -3.667
140 HB2 GLU 18 HB2 GLU 18 -4.684 -3.917 -2.265
141 HB3 GLU 18 HB1 GLU 18 -4.060 -3.446 -3.838
142 HG2 GLU 18 HG2 GLU 18 -4.688 -5.590 -4.760
143 HG3 GLU 18 HG1 GLU 18 -5.226 -6.140 -3.174
144 H LEU 19 HN LEU 19 -3.119 -3.989 -0.409
145 HA LEU 19 HA LEU 19 -1.825 -1.512 -0.573
146 HB2 LEU 19 HB2 LEU 19 -3.457 -2.149 1.164
147 HB3 LEU 19 HB1 LEU 19 -2.291 -3.253 1.853
148 HG LEU 19 HG LEU 19 -2.643 -1.029 3.035
149 HD11 LEU 19 HD11 LEU 19 -0.285 -0.777 3.607
150 HD12 LEU 19 HD12 LEU 19 0.156 -1.783 2.226
151 HD13 LEU 19 HD13 LEU 19 -0.770 -2.472 3.561
152 HD21 LEU 19 HD21 LEU 19 -2.663 0.421 1.097
153 HD22 LEU 19 HD22 LEU 19 -1.000 -0.023 0.716
154 HD23 LEU 19 HD23 LEU 19 -1.360 0.873 2.191
155 H GLN 20 HN GLN 20 -0.662 -4.562 0.861
156 HA GLN 20 HA GLN 20 1.908 -3.634 1.473
157 HB2 GLN 20 HB2 GLN 20 0.838 -5.721 2.371
158 HB3 GLN 20 HB1 GLN 20 1.179 -6.490 0.829
159 HG2 GLN 20 HG2 GLN 20 2.854 -7.068 2.494
160 HG3 GLN 20 HG1 GLN 20 3.562 -6.152 1.164
161 HE21 GLN 20 HE21 GLN 20 1.640 -4.704 3.708
162 HE22 GLN 20 HE22 GLN 20 2.936 -3.816 4.434
163 H HMR 21 HN B3R 21 0.907 -5.701 -1.297
164 HA HMR 21 HB B3R 21 3.285 -4.599 -2.647
165 HB2 HMR 21 HG1 B3R 21 3.315 -6.722 -3.983
166 HB3 HMR 21 HG2 B3R 21 1.878 -7.280 -3.143
167 HG2 HMR 21 HD1 B3R 21 3.028 -7.613 -1.141
168 HG3 HMR 21 HD2 B3R 21 4.405 -6.646 -1.672
169 HD2 HMR 21 HE1 B3R 21 3.569 -9.267 -2.899
170 HD3 HMR 21 HE2 B3R 21 4.849 -9.081 -1.703
171 HE HMR 21 HF B3R 21 5.072 -7.518 -4.157
172 HH1 HMR 21 HH11 B3R 21 6.084 -10.292 -2.288
173 HH21 HMR 21 HH21 B3R 21 8.033 -9.152 -4.981
174 HH22 HMR 21 HH22 B3R 21 6.964 -7.844 -5.385
175 HC1 HMR 21 HA1 B3R 21 1.570 -5.448 -4.681
176 HC2 HMR 21 HA2 B3R 21 0.479 -4.718 -3.504
177 HH2 HMR 21 HH12 B3R 21 7.530 -10.550 -3.209
178 H HIS 22 HN HIS 22 0.654 -2.605 -2.996
179 HA HIS 22 HA HIS 22 1.923 -0.936 -4.996
180 HB2 HIS 22 HB2 HIS 22 -0.299 -0.304 -4.557
181 HB3 HIS 22 HB1 HIS 22 -0.101 -0.484 -2.818
182 HD1 HIS 22 HD1 HIS 22 0.300 2.015 -5.585
183 HD2 HIS 22 HD2 HIS 22 1.203 1.624 -1.534
184 HE1 HIS 22 HE1 HIS 22 0.969 4.333 -4.755
185 H LYS 23 HN LYS 23 1.891 -1.234 -1.434
186 HA LYS 23 HA LYS 23 3.641 0.796 -0.787
187 HB2 LYS 23 HB2 LYS 23 2.381 -0.559 0.867
188 HB3 LYS 23 HB1 LYS 23 3.464 -1.908 0.565
189 HG2 LYS 23 HG2 LYS 23 4.181 -0.879 2.576
190 HG3 LYS 23 HG1 LYS 23 5.352 -0.443 1.330
191 HD2 LYS 23 HD2 LYS 23 4.892 1.525 2.609
192 HD3 LYS 23 HD1 LYS 23 4.120 1.714 1.036
193 HE2 LYS 23 HE2 LYS 23 2.601 2.470 2.744
194 HE3 LYS 23 HE1 LYS 23 1.976 0.978 2.045
195 HZ1 LYS 23 HZ1 LYS 23 2.816 -0.239 3.943
196 HZ2 LYS 23 HZ2 LYS 23 1.808 1.014 4.468
197 HZ3 LYS 23 HZ3 LYS 23 3.484 1.170 4.595
198 H HMR 24 HN B3R 24 4.386 -2.560 -1.608
199 HA HMR 24 HB B3R 24 7.205 -1.841 -1.759
200 HB2 HMR 24 HG1 B3R 24 5.767 -4.517 -2.257
201 HB3 HMR 24 HG2 B3R 24 6.423 -4.032 -0.701
202 HG2 HMR 24 HD1 B3R 24 8.673 -4.011 -1.661
203 HG3 HMR 24 HD2 B3R 24 8.006 -4.524 -3.210
204 HD2 HMR 24 HE1 B3R 24 7.205 -6.584 -2.223
205 HD3 HMR 24 HE2 B3R 24 7.784 -6.071 -0.637
206 HE HMR 24 HF B3R 24 9.906 -6.049 -2.506
207 HH1 HMR 24 HH21 B3R 24 11.506 -7.682 -2.413
208 HH21 HMR 24 HH11 B3R 24 7.904 -8.249 -0.672
209 HH22 HMR 24 HH12 B3R 24 9.105 -9.498 -0.608
210 HC1 HMR 24 HA1 B3R 24 6.821 -3.325 -4.088
211 HC2 HMR 24 HA2 B3R 24 5.397 -2.299 -4.051
212 HH2 HMR 24 HH22 B3R 24 11.162 -9.174 -1.602
213 H THR 25 HN THR 25 5.616 -0.068 -4.154
214 HA THR 25 HA THR 25 7.903 0.650 -5.770
215 HB THR 25 HB THR 25 5.639 1.253 -6.528
216 HG1 THR 25 HG1 THR 25 7.668 2.565 -6.917
217 HG21 THR 25 HG21 THR 25 4.570 1.768 -4.402
218 HG22 THR 25 HG22 THR 25 4.462 3.152 -5.489
219 HG23 THR 25 HG23 THR 25 5.643 3.150 -4.179
220 H HIS 26 HN HIS 26 6.603 1.502 -2.588
221 HA HIS 26 HA HIS 26 8.569 3.633 -2.278
222 HB2 HIS 26 HB2 HIS 26 6.742 2.494 -0.158
223 HB3 HIS 26 HB1 HIS 26 7.634 4.004 -0.081
224 HD1 HIS 26 HD1 HIS 26 6.746 5.780 -2.175
225 HD2 HIS 26 HD2 HIS 26 4.205 2.839 -0.674
226 HE1 HIS 26 HE1 HIS 26 4.357 6.566 -2.633
227 HG B3T 27 HG B3T 27 9.522 -1.455 1.719
228 HOD1 B3T 27 HD1 B3T 27 7.247 -1.203 0.011
229 H1D2 B3T 27 HD21 B3T 27 8.908 0.754 2.545
230 H2D2 B3T 27 HD22 B3T 27 7.590 -0.384 2.822
231 H3D2 B3T 27 HD23 B3T 27 7.494 0.772 1.495
232 HB B3T 27 HB B3T 27 10.378 0.446 0.495
233 HN B3T 27 HN B3T 27 7.822 0.475 -0.923
234 HA B3T 27 HA1 B3T 27 10.198 -0.756 -1.930
235 HAA B3T 27 HA2 B3T 27 9.693 -2.074 -0.880
236 H GLY 28 HN GLY 28 12.311 -0.462 -2.217
237 HA2 GLY 28 HA2 GLY 28 14.205 -2.167 -0.962
238 HA3 GLY 28 HA1 GLY 28 14.576 -0.812 -2.015
239 H GLU 29 HN GLU 29 13.049 1.034 -0.298
240 HA GLU 29 HA GLU 29 15.070 1.335 1.813
241 HB2 GLU 29 HB2 GLU 29 14.920 3.147 0.091
242 HB3 GLU 29 HB1 GLU 29 13.277 3.464 0.627
243 HG2 GLU 29 HG2 GLU 29 14.935 5.028 1.555
244 HG3 GLU 29 HG1 GLU 29 14.045 4.135 2.788
245 H LYS 30 HN LYS 30 13.908 -0.130 3.187
246 HA LYS 30 HA LYS 30 11.683 1.207 4.551
247 HB2 LYS 30 HB2 LYS 30 10.755 -0.557 3.068
248 HB3 LYS 30 HB1 LYS 30 11.740 -1.750 3.904
249 HG2 LYS 30 HG2 LYS 30 10.565 -1.219 5.996
250 HG3 LYS 30 HG1 LYS 30 9.543 -0.084 5.112
251 HD2 LYS 30 HD2 LYS 30 8.709 -1.910 3.720
252 HD3 LYS 30 HD1 LYS 30 9.746 -3.051 4.585
253 HE2 LYS 30 HE2 LYS 30 7.545 -1.398 5.820
254 HE3 LYS 30 HE1 LYS 30 7.423 -3.105 5.393
255 HZ1 LYS 30 HZ1 LYS 30 9.365 -1.987 7.337
256 HZ2 LYS 30 HZ2 LYS 30 9.124 -3.622 6.986
257 HZ3 LYS 30 HZ3 LYS 30 7.909 -2.734 7.755
258 HN1 NH2 31 HN1 NH2 31 13.390 1.818 5.972
259 HN2 NH2 31 HN2 NH2 31 13.986 0.709 7.155
Start of MODEL 10
1 H2 PRO 1 HT1 PRO 1 -11.590 -0.232 4.550
2 H3 PRO 1 HT2 PRO 1 -12.503 -0.884 3.363
3 HA PRO 1 HA PRO 1 -10.730 -1.032 2.253
4 HB2 PRO 1 HB2 PRO 1 -10.149 1.728 1.710
5 HB3 PRO 1 HB1 PRO 1 -10.956 0.550 0.664
6 HG2 PRO 1 HG2 PRO 1 -12.226 2.697 1.816
7 HG3 PRO 1 HG1 PRO 1 -13.034 1.203 1.316
8 HD2 PRO 1 HD2 PRO 1 -12.120 2.034 4.054
9 HD3 PRO 1 HD1 PRO 1 -13.637 1.254 3.567
10 H PHE 2 HN PHE 2 -8.403 -0.074 1.870
11 HA PHE 2 HA PHE 2 -7.238 0.585 4.498
12 HB2 PHE 2 HB2 PHE 2 -5.964 -1.079 2.309
13 HB3 PHE 2 HB1 PHE 2 -5.288 -0.738 3.897
14 HD1 PHE 2 HD1 PHE 2 -7.548 -2.812 1.990
15 HD2 PHE 2 HD2 PHE 2 -6.279 -1.766 5.913
16 HE1 PHE 2 HE1 PHE 2 -8.610 -4.850 2.875
17 HE2 PHE 2 HE2 PHE 2 -7.337 -3.798 6.801
18 HZ PHE 2 HZ PHE 2 -8.464 -5.364 5.281
19 HE3 9KK 3 HE3 MEB 3 -5.533 9.383 3.856
20 HE2 9KK 3 HE2 MEB 3 -4.028 8.578 3.410
21 HE1 9KK 3 HE1 MEB 3 -5.369 8.640 2.264
22 HD2 9KK 3 HD1 MEB 3 -5.363 7.180 4.905
23 HD3 9KK 3 HD2 MEB 3 -6.714 7.251 3.763
24 HG2 9KK 3 HG1 MEB 3 -5.348 6.148 2.061
25 HG3 9KK 3 HG2 MEB 3 -3.979 6.107 3.175
26 HB2 9KK 3 HB1 MEB 3 -5.252 4.691 4.693
27 HB3 9KK 3 HB2 MEB 3 -6.627 4.737 3.600
28 HA 9KK 3 HA MEB 3 -5.245 3.605 1.866
29 HM1 9KK 3 HM1 MEB 3 -4.840 2.784 5.406
30 HM3 9KK 3 HM3 MEB 3 -6.583 2.543 5.429
31 HM2 9KK 3 HM2 MEB 3 -5.503 1.162 5.227
32 H CYS 4 HN CYS 4 -3.259 4.058 1.174
33 HA CYS 4 HA CYS 4 -1.020 2.736 2.209
34 HB2 CYS 4 HB2 CYS 4 -1.051 3.301 -0.108
35 HB3 CYS 4 HB1 CYS 4 -1.239 5.014 0.248
36 H THR 5 HN THR 5 -2.218 5.959 2.736
37 HA THR 5 HA THR 5 -1.710 7.638 4.133
38 HB THR 5 HB THR 5 -0.825 7.050 6.392
39 HG1 THR 5 HG1 THR 5 -0.046 4.809 5.106
40 HG21 THR 5 HG21 THR 5 -2.764 5.703 7.052
41 HG22 THR 5 HG22 THR 5 -3.077 5.328 5.358
42 HG23 THR 5 HG23 THR 5 -3.214 6.989 5.934
43 H TRP 6 HN TRP 6 0.531 6.571 2.247
44 HA TRP 6 HA TRP 6 2.920 7.521 3.533
45 HB2 TRP 6 HB2 TRP 6 2.833 5.724 1.742
46 HB3 TRP 6 HB1 TRP 6 2.496 7.006 0.590
47 HD1 TRP 6 HD1 TRP 6 4.499 8.845 0.227
48 HE1 TRP 6 HE1 TRP 6 7.047 8.540 0.378
49 HE3 TRP 6 HE3 TRP 6 4.636 4.500 2.905
50 HZ2 TRP 6 HZ2 TRP 6 8.874 6.702 1.487
51 HZ3 TRP 6 HZ3 TRP 6 6.825 3.534 3.470
52 HH2 TRP 6 HH2 TRP 6 8.893 4.612 2.775
53 H AIB 7 HN AIB 7 3.870 9.475 3.303
54 HB11 AIB 7 HB11 AIB 7 4.417 11.707 4.200
55 HB12 AIB 7 HB12 AIB 7 4.433 12.978 2.978
56 HB13 AIB 7 HB13 AIB 7 5.302 11.470 2.693
57 HB21 AIB 7 HB21 AIB 7 1.988 13.023 2.986
58 HB22 AIB 7 HB22 AIB 7 2.024 11.782 4.238
59 HB23 AIB 7 HB23 AIB 7 1.075 11.527 2.775
60 H GLY 8 HN GLY 8 1.354 12.362 1.080
61 HA2 GLY 8 HA2 GLY 8 1.493 13.517 -0.959
62 HA3 GLY 8 HA1 GLY 8 3.089 12.825 -1.218
63 H CYS 9 HN CYS 9 1.283 10.298 -0.259
64 HA CYS 9 HA CYS 9 0.975 9.427 -3.022
65 HB2 CYS 9 HB2 CYS 9 2.205 8.026 -1.357
66 HB3 CYS 9 HB1 CYS 9 0.693 7.811 -0.483
67 H GLY 10 HN GLY 10 -0.986 8.665 -0.137
68 HA2 GLY 10 HA2 GLY 10 -3.251 8.763 0.214
69 HA3 GLY 10 HA1 GLY 10 -3.318 9.966 -1.060
70 H LYS 11 HN LYS 11 -2.696 6.459 -0.832
71 HA LYS 11 HA LYS 11 -4.622 6.082 -3.026
72 HB2 LYS 11 HB2 LYS 11 -2.241 4.373 -2.269
73 HB3 LYS 11 HB1 LYS 11 -3.408 3.963 -3.515
74 HG2 LYS 11 HG2 LYS 11 -1.585 6.360 -3.543
75 HG3 LYS 11 HG1 LYS 11 -1.342 4.863 -4.446
76 HD2 LYS 11 HD2 LYS 11 -3.586 5.304 -5.528
77 HD3 LYS 11 HD1 LYS 11 -3.524 6.909 -4.796
78 HE2 LYS 11 HE2 LYS 11 -1.323 7.249 -5.934
79 HE3 LYS 11 HE1 LYS 11 -1.591 5.727 -6.780
80 HZ1 LYS 11 HZ1 LYS 11 -2.279 7.510 -8.174
81 HZ2 LYS 11 HZ2 LYS 11 -3.245 8.180 -6.961
82 HZ3 LYS 11 HZ3 LYS 11 -3.670 6.699 -7.659
83 HA MMO 12 HA MER 12 -6.268 3.050 -0.134
84 HCB1 MMO 12 HB1 MER 12 -8.756 3.182 -0.376
85 HCB2 MMO 12 HB2 MER 12 -8.524 4.196 -1.791
86 HCG1 MMO 12 HG1 MER 12 -7.574 5.939 -0.494
87 HCG2 MMO 12 HG2 MER 12 -7.450 4.897 0.927
88 HCD1 MMO 12 HD1 MER 12 -9.339 6.445 1.105
89 HCD2 MMO 12 HD2 MER 12 -9.867 4.764 1.070
90 HH21 MMO 12 HH11 MER 12 -11.715 5.398 1.393
91 HH22 MMO 12 HH12 MER 12 -13.249 5.610 0.615
92 HH11 MMO 12 HH21 MER 12 -13.346 6.133 -1.625
93 HC1 MMO 12 HM1 MER 12 -5.655 4.575 -3.915
94 HC2 MMO 12 HM2 MER 12 -6.760 5.702 -3.127
95 HC3 MMO 12 HM3 MER 12 -7.285 4.058 -3.489
96 HE MMO 12 HE MER 12 -9.866 6.061 -1.505
97 HH12 MMO 12 HH22 MER 12 -11.883 6.325 -2.539
98 H PHE 13 HN PHE 13 -6.893 0.956 -0.058
99 HA PHE 13 HA PHE 13 -7.231 -0.468 -2.607
100 HB2 PHE 13 HB2 PHE 13 -5.322 -1.229 -0.381
101 HB3 PHE 13 HB1 PHE 13 -5.594 -2.143 -1.865
102 HD1 PHE 13 HD1 PHE 13 -4.847 -1.255 -4.012
103 HD2 PHE 13 HD2 PHE 13 -3.958 0.716 -0.351
104 HE1 PHE 13 HE1 PHE 13 -3.132 0.086 -5.154
105 HE2 PHE 13 HE2 PHE 13 -2.242 2.060 -1.485
106 HZ PHE 13 HZ PHE 13 -1.830 1.747 -3.893
107 H THR 14 HN THR 14 -8.280 -2.520 -2.420
108 HA THR 14 HA THR 14 -10.030 -2.617 -0.087
109 HB THR 14 HB THR 14 -11.048 -2.676 -2.353
110 HG1 THR 14 HG1 THR 14 -11.893 -5.113 -1.631
111 HG21 THR 14 HG21 THR 14 -9.294 -3.987 -3.483
112 HG22 THR 14 HG22 THR 14 -10.896 -4.688 -3.713
113 HG23 THR 14 HG23 THR 14 -9.778 -5.406 -2.557
114 H ARG 15 HN ARG 15 -7.144 -3.907 -0.932
115 HA ARG 15 HA ARG 15 -7.517 -6.138 0.929
116 HB2 ARG 15 HB2 ARG 15 -6.113 -6.259 -1.743
117 HB3 ARG 15 HB1 ARG 15 -5.916 -7.475 -0.490
118 HG2 ARG 15 HG2 ARG 15 -8.178 -8.142 -0.653
119 HG3 ARG 15 HG1 ARG 15 -8.584 -6.750 -1.657
120 HD2 ARG 15 HD2 ARG 15 -7.126 -7.613 -3.429
121 HD3 ARG 15 HD1 ARG 15 -6.739 -9.007 -2.426
122 HE ARG 15 HE ARG 15 -9.027 -9.722 -2.643
123 HH11 ARG 15 HH11 ARG 15 -8.093 -7.085 -4.757
124 HH12 ARG 15 HH12 ARG 15 -9.298 -7.464 -5.954
125 HH21 ARG 15 HH21 ARG 15 -10.632 -10.191 -4.206
126 HH22 ARG 15 HH22 ARG 15 -10.738 -9.218 -5.638
127 H SER 16 HN SER 16 -5.996 -6.259 2.433
128 HA SER 16 HA SER 16 -4.097 -4.157 2.672
129 HB2 SER 16 HB2 SER 16 -5.250 -5.252 4.612
130 HB3 SER 16 HB1 SER 16 -4.277 -6.692 4.319
131 HG SER 16 HG SER 16 -2.988 -5.691 5.678
132 HG3 B3D 17 HG2 B3D 17 -2.701 -9.685 1.541
133 HG2 B3D 17 HG1 B3D 17 -1.000 -9.646 1.100
134 HB B3D 17 HB B3D 17 -1.107 -7.069 1.104
135 H B3D 17 HN B3D 17 -3.960 -7.507 1.650
136 HA1 B3D 17 HA1 B3D 17 -1.710 -8.846 -0.825
137 HA2 B3D 17 HA2 B3D 17 -3.320 -8.171 -0.629
138 H GLU 18 HN GLU 18 -3.820 -6.370 -1.600
139 HA GLU 18 HA GLU 18 -2.199 -5.291 -3.610
140 HB2 GLU 18 HB2 GLU 18 -4.685 -4.220 -2.283
141 HB3 GLU 18 HB1 GLU 18 -3.949 -3.496 -3.705
142 HG2 GLU 18 HG2 GLU 18 -4.374 -5.479 -4.992
143 HG3 GLU 18 HG1 GLU 18 -4.969 -6.320 -3.563
144 H LEU 19 HN LEU 19 -3.000 -4.082 -0.372
145 HA LEU 19 HA LEU 19 -1.727 -1.593 -0.639
146 HB2 LEU 19 HB2 LEU 19 -3.315 -1.979 1.123
147 HB3 LEU 19 HB1 LEU 19 -2.326 -3.260 1.797
148 HG LEU 19 HG LEU 19 -0.593 -1.600 2.375
149 HD11 LEU 19 HD11 LEU 19 -2.625 0.427 1.451
150 HD12 LEU 19 HD12 LEU 19 -1.093 0.066 0.657
151 HD13 LEU 19 HD13 LEU 19 -1.104 0.774 2.269
152 HD21 LEU 19 HD21 LEU 19 -1.806 -0.568 4.223
153 HD22 LEU 19 HD22 LEU 19 -2.269 -2.257 4.018
154 HD23 LEU 19 HD23 LEU 19 -3.335 -0.975 3.449
155 H GLN 20 HN GLN 20 -0.561 -4.607 0.851
156 HA GLN 20 HA GLN 20 2.016 -3.614 1.446
157 HB2 GLN 20 HB2 GLN 20 1.011 -5.595 2.533
158 HB3 GLN 20 HB1 GLN 20 1.159 -6.479 1.026
159 HG2 GLN 20 HG2 GLN 20 2.937 -7.076 2.549
160 HG3 GLN 20 HG1 GLN 20 3.579 -6.268 1.122
161 HE21 GLN 20 HE21 GLN 20 1.997 -4.542 3.721
162 HE22 GLN 20 HE22 GLN 20 3.421 -3.759 4.316
163 H HMR 21 HN B3R 21 1.068 -5.960 -1.091
164 HA HMR 21 HB B3R 21 3.499 -5.134 -2.516
165 HB2 HMR 21 HG1 B3R 21 2.984 -7.254 -3.894
166 HB3 HMR 21 HG2 B3R 21 1.616 -7.553 -2.836
167 HG2 HMR 21 HD1 B3R 21 3.105 -7.828 -0.943
168 HG3 HMR 21 HD2 B3R 21 4.496 -7.463 -1.965
169 HD2 HMR 21 HE1 B3R 21 3.842 -9.432 -3.386
170 HD3 HMR 21 HE2 B3R 21 2.651 -9.842 -2.152
171 HE HMR 21 HF B3R 21 5.141 -9.550 -0.907
172 HH1 HMR 21 HH11 B3R 21 3.536 -11.699 -3.159
173 HH21 HMR 21 HH21 B3R 21 6.123 -12.884 -1.109
174 HH22 HMR 21 HH22 B3R 21 6.415 -11.354 -0.346
175 HC1 HMR 21 HA1 B3R 21 1.786 -5.619 -4.597
176 HC2 HMR 21 HA2 B3R 21 0.653 -4.962 -3.420
177 HH2 HMR 21 HH12 B3R 21 4.485 -13.080 -2.710
178 H HIS 22 HN HIS 22 0.748 -2.896 -2.829
179 HA HIS 22 HA HIS 22 1.895 -1.131 -4.785
180 HB2 HIS 22 HB2 HIS 22 -0.328 -0.629 -4.157
181 HB3 HIS 22 HB1 HIS 22 0.046 -0.746 -2.442
182 HD1 HIS 22 HD1 HIS 22 0.358 1.614 -5.381
183 HD2 HIS 22 HD2 HIS 22 1.125 1.505 -1.282
184 HE1 HIS 22 HE1 HIS 22 0.973 3.988 -4.687
185 H LYS 23 HN LYS 23 2.117 -1.441 -1.227
186 HA LYS 23 HA LYS 23 3.747 0.728 -0.725
187 HB2 LYS 23 HB2 LYS 23 2.690 -0.693 1.021
188 HB3 LYS 23 HB1 LYS 23 3.876 -1.946 0.690
189 HG2 LYS 23 HG2 LYS 23 4.621 -0.820 2.621
190 HG3 LYS 23 HG1 LYS 23 5.653 -0.268 1.301
191 HD2 LYS 23 HD2 LYS 23 5.052 1.629 2.646
192 HD3 LYS 23 HD1 LYS 23 4.216 1.751 1.099
193 HE2 LYS 23 HE2 LYS 23 2.159 0.972 2.090
194 HE3 LYS 23 HE1 LYS 23 2.976 0.642 3.616
195 HZ1 LYS 23 HZ1 LYS 23 3.396 3.007 3.868
196 HZ2 LYS 23 HZ2 LYS 23 1.740 2.713 3.704
197 HZ3 LYS 23 HZ3 LYS 23 2.618 3.329 2.400
198 H HMR 24 HN B3R 24 4.678 -2.568 -1.584
199 HA HMR 24 HB B3R 24 7.421 -1.610 -1.938
200 HB2 HMR 24 HG1 B3R 24 6.154 -4.417 -2.023
201 HB3 HMR 24 HG2 B3R 24 7.039 -3.740 -0.667
202 HG2 HMR 24 HD1 B3R 24 9.054 -3.645 -2.165
203 HG3 HMR 24 HD2 B3R 24 8.125 -4.590 -3.328
204 HD2 HMR 24 HE1 B3R 24 7.809 -6.338 -1.632
205 HD3 HMR 24 HE2 B3R 24 8.790 -5.402 -0.506
206 HE HMR 24 HF B3R 24 9.966 -6.199 -3.066
207 HH1 HMR 24 HH21 B3R 24 11.949 -7.307 -2.928
208 HH21 HMR 24 HH11 B3R 24 9.785 -6.598 0.412
209 HH22 HMR 24 HH12 B3R 24 11.282 -7.465 0.518
210 HC1 HMR 24 HA1 B3R 24 7.076 -3.271 -4.133
211 HC2 HMR 24 HA2 B3R 24 5.516 -2.473 -4.053
212 HH2 HMR 24 HH22 B3R 24 12.516 -7.870 -1.388
213 H THR 25 HN THR 25 5.490 -0.151 -4.037
214 HA THR 25 HA THR 25 7.289 0.840 -6.060
215 HB THR 25 HB THR 25 5.839 2.855 -6.032
216 HG1 THR 25 HG1 THR 25 4.131 1.446 -4.251
217 HG21 THR 25 HG21 THR 25 5.283 1.000 -7.514
218 HG22 THR 25 HG22 THR 25 3.816 1.765 -6.902
219 HG23 THR 25 HG23 THR 25 4.360 0.230 -6.224
220 H HIS 26 HN HIS 26 6.382 1.768 -2.741
221 HA HIS 26 HA HIS 26 8.339 3.889 -2.687
222 HB2 HIS 26 HB2 HIS 26 6.838 2.675 -0.356
223 HB3 HIS 26 HB1 HIS 26 7.679 4.217 -0.369
224 HD1 HIS 26 HD1 HIS 26 6.488 6.129 -1.985
225 HD2 HIS 26 HD2 HIS 26 4.236 2.779 -0.938
226 HE1 HIS 26 HE1 HIS 26 4.034 6.766 -2.306
227 HG B3T 27 HG B3T 27 10.192 -1.188 0.909
228 HOD1 B3T 27 HD1 B3T 27 7.606 -0.442 -0.019
229 H1D2 B3T 27 HD21 B3T 27 9.121 0.307 2.548
230 H2D2 B3T 27 HD22 B3T 27 8.787 1.461 1.257
231 H3D2 B3T 27 HD23 B3T 27 10.452 1.099 1.705
232 HB B3T 27 HB B3T 27 10.827 0.641 -0.680
233 HN B3T 27 HN B3T 27 8.006 0.611 -1.535
234 HA B3T 27 HA1 B3T 27 9.793 -0.846 -2.728
235 HAA B3T 27 HA2 B3T 27 9.653 -1.966 -1.377
236 H GLY 28 HN GLY 28 11.227 -2.975 -3.091
237 HA2 GLY 28 HA2 GLY 28 13.357 -3.623 -3.648
238 HA3 GLY 28 HA1 GLY 28 13.867 -1.986 -3.273
239 H GLU 29 HN GLU 29 12.434 -4.451 -1.173
240 HA GLU 29 HA GLU 29 13.111 -5.392 0.779
241 HB2 GLU 29 HB2 GLU 29 14.851 -6.315 -0.829
242 HB3 GLU 29 HB1 GLU 29 15.934 -5.067 -0.239
243 HG2 GLU 29 HG2 GLU 29 15.658 -5.980 2.046
244 HG3 GLU 29 HG1 GLU 29 14.705 -7.293 1.361
245 H LYS 30 HN LYS 30 12.451 -2.907 1.179
246 HA LYS 30 HA LYS 30 14.573 -1.794 2.890
247 HB2 LYS 30 HB2 LYS 30 14.048 -0.372 0.907
248 HB3 LYS 30 HB1 LYS 30 12.391 -0.246 1.476
249 HG2 LYS 30 HG2 LYS 30 13.183 0.858 3.515
250 HG3 LYS 30 HG1 LYS 30 14.839 0.745 2.916
251 HD2 LYS 30 HD2 LYS 30 14.232 2.106 0.978
252 HD3 LYS 30 HD1 LYS 30 12.578 2.233 1.583
253 HE2 LYS 30 HE2 LYS 30 13.448 3.331 3.618
254 HE3 LYS 30 HE1 LYS 30 15.071 3.259 2.934
255 HZ1 LYS 30 HZ1 LYS 30 14.065 5.415 2.582
256 HZ2 LYS 30 HZ2 LYS 30 12.764 4.713 1.765
257 HZ3 LYS 30 HZ3 LYS 30 14.317 4.640 1.101
258 HN1 NH2 31 HN1 NH2 31 13.896 -2.879 4.689
259 HN2 NH2 31 HN2 NH2 31 12.392 -2.571 5.484