Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
621543 | 5woc RC | 30319 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 SER 1 HN SER 1 8.517 2.503 5.644
2 HA SER 1 HA SER 1 8.445 0.913 8.139
3 HB2 SER 1 HB2 SER 1 6.025 1.448 8.345
4 HB3 SER 1 HB1 SER 1 7.055 2.861 8.561
5 HG SER 1 HG SER 1 6.695 3.051 6.143
6 HA PRO 2 HA PRO 2 7.742 -1.552 4.207
7 HB2 PRO 2 HB2 PRO 2 9.126 -3.506 6.028
8 HB3 PRO 2 HB1 PRO 2 9.375 -3.212 4.292
9 HG2 PRO 2 HG2 PRO 2 11.121 -2.304 6.051
10 HG3 PRO 2 HG1 PRO 2 10.641 -1.297 4.668
11 HD2 PRO 2 HD2 PRO 2 9.771 -1.094 7.542
12 HD3 PRO 2 HD1 PRO 2 10.144 0.204 6.383
13 H GLU 3 HN GLU 3 7.367 -2.415 7.629
14 HA GLU 3 HA GLU 3 5.480 -4.507 7.293
15 HB2 GLU 3 HB2 GLU 3 6.058 -2.631 9.593
16 HB3 GLU 3 HB1 GLU 3 4.937 -3.994 9.700
17 HG2 GLU 3 HG2 GLU 3 6.671 -5.572 9.220
18 HG3 GLU 3 HG1 GLU 3 7.801 -4.289 8.778
19 H GLU 4 HN GLU 4 5.126 -0.999 7.752
20 HA GLU 4 HA GLU 4 2.293 -1.047 7.975
21 HB2 GLU 4 HB2 GLU 4 3.732 0.870 8.666
22 HB3 GLU 4 HB1 GLU 4 4.068 1.186 6.964
23 HG2 GLU 4 HG2 GLU 4 2.270 2.643 7.625
24 HG3 GLU 4 HG1 GLU 4 1.578 1.391 6.602
25 H ARG 5 HN ARG 5 4.552 -0.708 5.280
26 HA ARG 5 HA ARG 5 2.690 -0.208 3.232
27 HB2 ARG 5 HB2 ARG 5 4.954 0.206 2.745
28 HB3 ARG 5 HB1 ARG 5 5.468 -1.382 3.307
29 HG2 ARG 5 HG2 ARG 5 3.512 -1.393 1.035
30 HG3 ARG 5 HG1 ARG 5 5.105 -0.753 0.665
31 HD2 ARG 5 HD2 ARG 5 6.170 -2.802 1.503
32 HD3 ARG 5 HD1 ARG 5 4.611 -3.457 1.963
33 HE ARG 5 HE ARG 5 4.514 -2.810 -0.780
34 HH11 ARG 5 HH11 ARG 5 4.757 -4.489 -2.308
35 HH12 ARG 5 HH12 ARG 5 5.518 -5.972 -1.838
36 HH21 ARG 5 HH21 ARG 5 6.065 -4.964 1.436
37 HH22 ARG 5 HH22 ARG 5 6.258 -6.241 0.283
38 H ALA 6 HN ALA 6 4.019 -3.254 4.509
39 HA ALA 6 HA ALA 6 2.811 -4.970 2.651
40 HB1 ALA 6 HB1 ALA 6 4.526 -5.801 4.119
41 HB2 ALA 6 HB2 ALA 6 3.048 -6.698 4.465
42 HB3 ALA 6 HB3 ALA 6 3.569 -5.404 5.545
43 H GLN 7 HN GLN 7 1.625 -3.760 5.784
44 HA GLN 7 HA GLN 7 -0.828 -5.212 5.751
45 HB2 GLN 7 HB2 GLN 7 0.099 -4.129 7.773
46 HB3 GLN 7 HB1 GLN 7 -0.183 -2.547 7.047
47 HG2 GLN 7 HG2 GLN 7 -2.582 -2.954 6.973
48 HG3 GLN 7 HG1 GLN 7 -2.350 -4.602 7.562
49 HE21 GLN 7 HE21 GLN 7 -3.992 -2.795 9.011
50 HE22 GLN 7 HE22 GLN 7 -3.215 -2.405 10.476
51 H LEU 8 HN LEU 8 0.044 -1.949 4.618
52 HA LEU 8 HA LEU 8 -2.559 -1.223 3.785
53 HB2 LEU 8 HB2 LEU 8 0.152 -0.237 2.939
54 HB3 LEU 8 HB1 LEU 8 -1.361 0.472 2.379
55 HG LEU 8 HG LEU 8 -0.634 0.149 5.305
56 HD11 LEU 8 HD11 LEU 8 -0.312 2.670 5.137
57 HD12 LEU 8 HD12 LEU 8 -0.294 2.453 3.388
58 HD13 LEU 8 HD13 LEU 8 0.937 1.680 4.384
59 HD21 LEU 8 HD21 LEU 8 -2.454 2.124 5.281
60 HD22 LEU 8 HD22 LEU 8 -2.941 0.436 5.330
61 HD23 LEU 8 HD23 LEU 8 -2.969 1.314 3.802
62 H CYS 9 HN CYS 9 0.115 -2.845 2.149
63 HA CYS 9 HA CYS 9 -0.937 -2.851 -0.453
64 HB2 CYS 9 HB2 CYS 9 1.095 -4.414 1.039
65 HB3 CYS 9 HB1 CYS 9 0.431 -5.219 -0.382
66 H THR 10 HN THR 10 -1.478 -5.030 2.279
67 HA THR 10 HA THR 10 -3.036 -6.958 0.908
68 HB THR 10 HB THR 10 -3.150 -6.034 3.768
69 HG1 THR 10 HG1 THR 10 -1.345 -7.054 3.894
70 HG21 THR 10 HG21 THR 10 -4.003 -8.430 4.079
71 HG22 THR 10 HG22 THR 10 -4.325 -8.407 2.344
72 HG23 THR 10 HG23 THR 10 -5.135 -7.257 3.408
73 H ALA 11 HN ALA 11 -3.941 -3.993 2.668
74 HA ALA 11 HA ALA 11 -6.728 -4.267 2.277
75 HB1 ALA 11 HB1 ALA 11 -5.978 -2.681 3.898
76 HB2 ALA 11 HB2 ALA 11 -6.728 -1.747 2.604
77 HB3 ALA 11 HB3 ALA 11 -4.971 -1.848 2.713
78 H ALA 12 HN ALA 12 -4.218 -2.587 0.385
79 HA ALA 12 HA ALA 12 -5.985 -1.603 -1.610
80 HB1 ALA 12 HB1 ALA 12 -4.091 -0.778 -2.639
81 HB2 ALA 12 HB2 ALA 12 -3.149 -2.236 -2.320
82 HB3 ALA 12 HB3 ALA 12 -3.427 -1.069 -1.033
83 H GLU 13 HN GLU 13 -3.985 -4.510 -1.390
84 HA GLU 13 HA GLU 13 -4.572 -5.510 -3.965
85 HB2 GLU 13 HB2 GLU 13 -2.657 -6.268 -2.630
86 HB3 GLU 13 HB1 GLU 13 -3.756 -6.985 -1.435
87 HG2 GLU 13 HG2 GLU 13 -4.659 -8.496 -3.163
88 HG3 GLU 13 HG1 GLU 13 -3.637 -7.743 -4.384
89 H LYS 14 HN LYS 14 -6.010 -6.120 -0.783
90 HA LYS 14 HA LYS 14 -7.932 -8.010 -1.679
91 HB2 LYS 14 HB2 LYS 14 -7.260 -7.796 0.676
92 HB3 LYS 14 HB1 LYS 14 -7.977 -6.188 0.745
93 HG2 LYS 14 HG2 LYS 14 -10.193 -7.159 0.205
94 HG3 LYS 14 HG1 LYS 14 -9.463 -8.763 0.114
95 HD2 LYS 14 HD2 LYS 14 -8.796 -8.593 2.485
96 HD3 LYS 14 HD1 LYS 14 -9.528 -6.990 2.574
97 HE2 LYS 14 HE2 LYS 14 -11.097 -8.653 3.449
98 HE3 LYS 14 HE1 LYS 14 -11.719 -7.986 1.939
99 HZ1 LYS 14 HZ1 LYS 14 -10.017 -10.247 1.524
100 HZ2 LYS 14 HZ2 LYS 14 -11.589 -9.954 0.948
101 HZ3 LYS 14 HZ3 LYS 14 -11.358 -10.628 2.490
102 H ALA 15 HN ALA 15 -8.008 -4.489 -1.240
103 HA ALA 15 HA ALA 15 -10.740 -4.109 -1.776
104 HB1 ALA 15 HB1 ALA 15 -10.069 -1.776 -2.336
105 HB2 ALA 15 HB2 ALA 15 -8.381 -2.279 -2.259
106 HB3 ALA 15 HB3 ALA 15 -9.385 -2.337 -0.811
107 H ASP 16 HN ASP 16 -7.938 -4.288 -3.903
108 HA ASP 16 HA ASP 16 -9.238 -3.556 -6.302
109 HB2 ASP 16 HB2 ASP 16 -6.783 -3.662 -6.067
110 HB3 ASP 16 HB1 ASP 16 -6.882 -5.419 -5.929
111 H GLU 17 HN GLU 17 -8.773 -6.671 -4.694
112 HA GLU 17 HA GLU 17 -9.858 -8.317 -6.710
113 HB2 GLU 17 HB2 GLU 17 -9.689 -8.632 -3.708
114 HB3 GLU 17 HB1 GLU 17 -10.271 -9.905 -4.777
115 HG2 GLU 17 HG2 GLU 17 -8.148 -9.910 -5.987
116 HG3 GLU 17 HG1 GLU 17 -7.562 -8.568 -5.005
117 H LEU 18 HN LEU 18 -11.351 -6.583 -4.007
118 HA LEU 18 HA LEU 18 -13.949 -7.652 -4.275
119 HB2 LEU 18 HB2 LEU 18 -12.975 -5.016 -3.191
120 HB3 LEU 18 HB1 LEU 18 -14.645 -5.565 -3.068
121 HG LEU 18 HG LEU 18 -12.258 -7.123 -2.027
122 HD11 LEU 18 HD11 LEU 18 -12.822 -6.326 0.158
123 HD12 LEU 18 HD12 LEU 18 -14.301 -5.573 -0.435
124 HD13 LEU 18 HD13 LEU 18 -12.734 -4.906 -0.881
125 HD21 LEU 18 HD21 LEU 18 -15.230 -7.583 -2.087
126 HD22 LEU 18 HD22 LEU 18 -14.341 -8.118 -0.663
127 HD23 LEU 18 HD23 LEU 18 -13.910 -8.740 -2.249
128 H GLY 19 HN GLY 19 -12.374 -4.840 -5.738
129 HA2 GLY 19 HA2 GLY 19 -13.014 -4.393 -8.103
130 HA3 GLY 19 HA1 GLY 19 -14.690 -4.547 -7.586
131 H1 SER 1 HN SER 1 -11.808 -2.771 -6.398
132 HA SER 1 HA SER 1 -13.249 -0.231 -6.705
133 HB2 SER 1 HB2 SER 1 -12.612 0.428 -4.385
134 HB3 SER 1 HB1 SER 1 -13.787 -0.883 -4.430
135 HG SER 1 HG SER 1 -11.734 -2.234 -4.407
136 HA PRO 2 HA PRO 2 -8.759 -0.297 -8.081
137 HB2 PRO 2 HB2 PRO 2 -10.057 1.623 -9.996
138 HB3 PRO 2 HB1 PRO 2 -8.855 0.353 -10.314
139 HG2 PRO 2 HG2 PRO 2 -11.384 -0.018 -10.979
140 HG3 PRO 2 HG1 PRO 2 -10.446 -1.343 -10.259
141 HD2 PRO 2 HD2 PRO 2 -12.518 0.417 -8.971
142 HD3 PRO 2 HD1 PRO 2 -12.230 -1.326 -8.755
143 H GLU 3 HN GLU 3 -11.055 2.386 -7.717
144 HA GLU 3 HA GLU 3 -9.165 4.465 -7.356
145 HB2 GLU 3 HB2 GLU 3 -12.028 4.133 -6.440
146 HB3 GLU 3 HB1 GLU 3 -11.106 5.629 -6.247
147 HG2 GLU 3 HG2 GLU 3 -10.814 5.858 -8.612
148 HG3 GLU 3 HG1 GLU 3 -11.441 4.233 -8.908
149 H GLU 4 HN GLU 4 -10.780 2.270 -5.072
150 HA GLU 4 HA GLU 4 -9.752 3.514 -2.734
151 HB2 GLU 4 HB2 GLU 4 -11.672 1.925 -2.756
152 HB3 GLU 4 HB1 GLU 4 -10.547 0.621 -3.136
153 HG2 GLU 4 HG2 GLU 4 -10.901 0.598 -0.755
154 HG3 GLU 4 HG1 GLU 4 -9.282 1.222 -1.036
155 H ARG 5 HN ARG 5 -8.624 0.902 -4.833
156 HA ARG 5 HA ARG 5 -6.366 0.128 -3.348
157 HB2 ARG 5 HB2 ARG 5 -7.071 -1.329 -5.053
158 HB3 ARG 5 HB1 ARG 5 -7.128 -0.047 -6.260
159 HG2 ARG 5 HG2 ARG 5 -4.443 -0.514 -5.015
160 HG3 ARG 5 HG1 ARG 5 -5.050 -1.822 -6.022
161 HD2 ARG 5 HD2 ARG 5 -5.397 -0.266 -7.897
162 HD3 ARG 5 HD1 ARG 5 -4.851 1.078 -6.913
163 HE ARG 5 HE ARG 5 -2.828 -0.887 -6.914
164 HH11 ARG 5 HH11 ARG 5 -1.026 -0.600 -8.285
165 HH12 ARG 5 HH12 ARG 5 -1.149 0.455 -9.653
166 HH21 ARG 5 HH21 ARG 5 -4.447 1.325 -9.023
167 HH22 ARG 5 HH22 ARG 5 -3.086 1.545 -10.071
168 H ALA 6 HN ALA 6 -6.773 2.565 -5.911
169 HA ALA 6 HA ALA 6 -4.074 3.274 -6.163
170 HB1 ALA 6 HB1 ALA 6 -5.671 4.037 -7.789
171 HB2 ALA 6 HB2 ALA 6 -4.984 5.462 -7.010
172 HB3 ALA 6 HB3 ALA 6 -6.593 4.897 -6.556
173 H GLN 7 HN GLN 7 -6.607 4.575 -4.034
174 HA GLN 7 HA GLN 7 -4.980 6.570 -2.813
175 HB2 GLN 7 HB2 GLN 7 -7.452 6.536 -2.665
176 HB3 GLN 7 HB1 GLN 7 -7.364 5.078 -1.678
177 HG2 GLN 7 HG2 GLN 7 -6.129 6.269 0.054
178 HG3 GLN 7 HG1 GLN 7 -6.068 7.719 -0.950
179 HE21 GLN 7 HE21 GLN 7 -7.276 7.770 1.642
180 HE22 GLN 7 HE22 GLN 7 -8.951 8.010 1.446
181 H LEU 8 HN LEU 8 -5.692 3.182 -1.943
182 HA LEU 8 HA LEU 8 -4.218 3.213 0.479
183 HB2 LEU 8 HB2 LEU 8 -5.048 0.960 -1.331
184 HB3 LEU 8 HB1 LEU 8 -4.228 0.718 0.210
185 HG LEU 8 HG LEU 8 -6.805 2.285 -0.096
186 HD11 LEU 8 HD11 LEU 8 -7.780 0.202 1.005
187 HD12 LEU 8 HD12 LEU 8 -6.274 -0.607 0.576
188 HD13 LEU 8 HD13 LEU 8 -7.318 0.041 -0.687
189 HD21 LEU 8 HD21 LEU 8 -6.778 1.506 2.481
190 HD22 LEU 8 HD22 LEU 8 -5.978 2.981 1.958
191 HD23 LEU 8 HD23 LEU 8 -5.036 1.514 2.213
192 H CYS 9 HN CYS 9 -3.366 2.470 -2.859
193 HA CYS 9 HA CYS 9 -0.797 1.424 -2.419
194 HB2 CYS 9 HB2 CYS 9 -2.295 2.576 -4.685
195 HB3 CYS 9 HB1 CYS 9 -0.549 2.753 -4.830
196 H THR 10 HN THR 10 -1.930 4.760 -2.718
197 HA THR 10 HA THR 10 0.605 6.023 -2.725
198 HB THR 10 HB THR 10 -2.038 6.976 -1.653
199 HG1 THR 10 HG1 THR 10 -2.516 7.049 -3.676
200 HG21 THR 10 HG21 THR 10 -0.999 9.238 -2.243
201 HG22 THR 10 HG22 THR 10 0.546 8.386 -2.271
202 HG23 THR 10 HG23 THR 10 -0.404 8.445 -0.786
203 H ALA 11 HN ALA 11 -1.608 5.167 -0.060
204 HA ALA 11 HA ALA 11 0.012 6.227 2.000
205 HB1 ALA 11 HB1 ALA 11 -2.267 5.671 2.496
206 HB2 ALA 11 HB2 ALA 11 -1.252 4.595 3.457
207 HB3 ALA 11 HB3 ALA 11 -2.030 3.998 1.990
208 H ALA 12 HN ALA 12 -0.189 2.969 0.567
209 HA ALA 12 HA ALA 12 1.803 1.813 2.232
210 HB1 ALA 12 HB1 ALA 12 1.512 -0.096 0.965
211 HB2 ALA 12 HB2 ALA 12 1.411 0.795 -0.556
212 HB3 ALA 12 HB3 ALA 12 0.030 0.755 0.534
213 H GLU 13 HN GLU 13 1.911 3.321 -0.969
214 HA GLU 13 HA GLU 13 4.657 2.847 -1.465
215 HB2 GLU 13 HB2 GLU 13 3.050 3.432 -3.231
216 HB3 GLU 13 HB1 GLU 13 2.836 5.043 -2.520
217 HG2 GLU 13 HG2 GLU 13 5.226 5.527 -2.892
218 HG3 GLU 13 HG1 GLU 13 5.476 3.903 -3.526
219 H LYS 14 HN LYS 14 2.912 5.612 -0.098
220 HA LYS 14 HA LYS 14 5.194 7.253 0.299
221 HB2 LYS 14 HB2 LYS 14 2.898 8.131 0.243
222 HB3 LYS 14 HB1 LYS 14 2.518 7.259 1.726
223 HG2 LYS 14 HG2 LYS 14 4.270 8.536 2.923
224 HG3 LYS 14 HG1 LYS 14 4.666 9.388 1.429
225 HD2 LYS 14 HD2 LYS 14 2.379 10.316 1.354
226 HD3 LYS 14 HD1 LYS 14 1.986 9.463 2.848
227 HE2 LYS 14 HE2 LYS 14 2.584 11.781 3.364
228 HE3 LYS 14 HE1 LYS 14 3.818 10.692 4.001
229 HZ1 LYS 14 HZ1 LYS 14 4.318 11.489 1.294
230 HZ2 LYS 14 HZ2 LYS 14 5.348 11.532 2.646
231 HZ3 LYS 14 HZ3 LYS 14 4.265 12.810 2.358
232 H ALA 15 HN ALA 15 3.497 4.919 2.364
233 HA ALA 15 HA ALA 15 4.943 5.388 4.730
234 HB1 ALA 15 HB1 ALA 15 4.185 3.113 5.376
235 HB2 ALA 15 HB2 ALA 15 3.636 2.853 3.722
236 HB3 ALA 15 HB3 ALA 15 2.876 4.093 4.719
237 H ASP 16 HN ASP 16 5.570 3.288 1.976
238 HA ASP 16 HA ASP 16 7.792 1.913 3.054
239 HB2 ASP 16 HB2 ASP 16 6.603 1.185 1.016
240 HB3 ASP 16 HB1 ASP 16 7.222 2.600 0.162
241 H GLU 17 HN GLU 17 7.495 4.931 1.232
242 HA GLU 17 HA GLU 17 10.245 5.460 0.900
243 HB2 GLU 17 HB2 GLU 17 7.837 7.281 1.065
244 HB3 GLU 17 HB1 GLU 17 9.454 7.859 0.678
245 HG2 GLU 17 HG2 GLU 17 9.558 6.374 -1.262
246 HG3 GLU 17 HG1 GLU 17 7.977 5.703 -0.855
247 H LEU 18 HN LEU 18 7.978 6.243 3.506
248 HA LEU 18 HA LEU 18 9.705 7.897 5.005
249 HB2 LEU 18 HB2 LEU 18 7.380 6.169 5.828
250 HB3 LEU 18 HB1 LEU 18 8.197 7.287 6.917
251 HG LEU 18 HG LEU 18 6.950 8.090 4.270
252 HD11 LEU 18 HD11 LEU 18 5.095 8.941 5.535
253 HD12 LEU 18 HD12 LEU 18 5.906 8.589 7.059
254 HD13 LEU 18 HD13 LEU 18 5.338 7.271 6.040
255 HD21 LEU 18 HD21 LEU 18 8.438 9.544 6.442
256 HD22 LEU 18 HD22 LEU 18 7.100 10.383 5.658
257 HD23 LEU 18 HD23 LEU 18 8.454 9.804 4.698
258 H GLY 19 HN GLY 19 9.154 4.404 5.025
259 HA2 GLY 19 HA2 GLY 19 11.206 3.042 5.416
260 HA3 GLY 19 HA1 GLY 19 11.519 4.080 6.802
261 HB11 B74 100 HB11 0AA 100 1.284 -4.857 -2.676
262 HB12 B74 100 HB12 0AA 100 -0.136 -3.825 -2.485
263 HG B74 100 HG 0AA 100 0.125 -1.339 -3.124
264 HE1 B74 100 HE1 0AA 100 2.578 -4.542 -4.608
265 HE2 B74 100 HE2 0AA 100 2.125 -0.932 -6.913
266 HZ B74 100 HZ 0AA 100 3.033 -3.236 -6.675
267 HB21 B74 100 HB21 0AA 100 0.750 0.807 -6.141
268 HB22 B74 100 HB22 0AA 100 1.069 1.100 -4.429
Start of MODEL 2
1 H1 SER 1 HN SER 1 8.417 2.545 5.660
2 HA SER 1 HA SER 1 7.921 1.103 8.172
3 HB2 SER 1 HB2 SER 1 5.667 2.416 6.651
4 HB3 SER 1 HB1 SER 1 5.613 1.667 8.246
5 HG SER 1 HG SER 1 7.351 3.389 8.655
6 HA PRO 2 HA PRO 2 7.911 -1.364 4.127
7 HB2 PRO 2 HB2 PRO 2 9.334 -3.208 6.021
8 HB3 PRO 2 HB1 PRO 2 9.697 -2.835 4.323
9 HG2 PRO 2 HG2 PRO 2 11.183 -1.825 6.258
10 HG3 PRO 2 HG1 PRO 2 10.744 -0.832 4.851
11 HD2 PRO 2 HD2 PRO 2 9.595 -0.764 7.636
12 HD3 PRO 2 HD1 PRO 2 9.946 0.575 6.526
13 H GLU 3 HN GLU 3 7.417 -2.412 7.482
14 HA GLU 3 HA GLU 3 5.738 -4.613 6.863
15 HB2 GLU 3 HB2 GLU 3 6.939 -4.383 9.013
16 HB3 GLU 3 HB1 GLU 3 5.891 -3.020 9.427
17 HG2 GLU 3 HG2 GLU 3 3.930 -4.414 9.349
18 HG3 GLU 3 HG1 GLU 3 4.865 -5.767 8.705
19 H GLU 4 HN GLU 4 5.094 -1.220 7.621
20 HA GLU 4 HA GLU 4 2.299 -1.470 7.877
21 HB2 GLU 4 HB2 GLU 4 3.585 0.537 8.550
22 HB3 GLU 4 HB1 GLU 4 3.905 0.888 6.852
23 HG2 GLU 4 HG2 GLU 4 2.033 2.238 7.559
24 HG3 GLU 4 HG1 GLU 4 1.423 0.993 6.476
25 H ARG 5 HN ARG 5 4.415 -0.953 5.105
26 HA ARG 5 HA ARG 5 2.431 -0.548 3.169
27 HB2 ARG 5 HB2 ARG 5 4.657 -0.046 2.590
28 HB3 ARG 5 HB1 ARG 5 5.236 -1.637 3.058
29 HG2 ARG 5 HG2 ARG 5 3.154 -1.531 0.899
30 HG3 ARG 5 HG1 ARG 5 4.753 -0.936 0.482
31 HD2 ARG 5 HD2 ARG 5 5.674 -3.149 1.424
32 HD3 ARG 5 HD1 ARG 5 4.019 -3.710 1.445
33 HE ARG 5 HE ARG 5 4.516 -2.696 -1.123
34 HH11 ARG 5 HH11 ARG 5 4.996 -4.149 -2.800
35 HH12 ARG 5 HH12 ARG 5 5.599 -5.728 -2.422
36 HH21 ARG 5 HH21 ARG 5 5.506 -5.216 1.011
37 HH22 ARG 5 HH22 ARG 5 5.889 -6.336 -0.253
38 H ALA 6 HN ALA 6 3.965 -3.537 4.324
39 HA ALA 6 HA ALA 6 2.748 -5.307 2.521
40 HB1 ALA 6 HB1 ALA 6 3.465 -5.865 5.405
41 HB2 ALA 6 HB2 ALA 6 4.618 -5.875 4.069
42 HB3 ALA 6 HB3 ALA 6 3.300 -7.047 4.108
43 H GLN 7 HN GLN 7 1.645 -4.191 5.717
44 HA GLN 7 HA GLN 7 -0.718 -5.786 5.767
45 HB2 GLN 7 HB2 GLN 7 0.005 -3.166 7.115
46 HB3 GLN 7 HB1 GLN 7 -1.467 -4.071 7.466
47 HG2 GLN 7 HG2 GLN 7 -0.130 -6.022 8.135
48 HG3 GLN 7 HG1 GLN 7 1.353 -5.154 7.734
49 HE21 GLN 7 HE21 GLN 7 1.515 -5.854 10.255
50 HE22 GLN 7 HE22 GLN 7 1.044 -4.629 11.341
51 H LEU 8 HN LEU 8 -0.049 -2.482 4.635
52 HA LEU 8 HA LEU 8 -2.721 -1.834 3.965
53 HB2 LEU 8 HB2 LEU 8 -0.089 -0.743 3.002
54 HB3 LEU 8 HB1 LEU 8 -1.645 -0.082 2.505
55 HG LEU 8 HG LEU 8 -0.816 -0.409 5.397
56 HD11 LEU 8 HD11 LEU 8 0.673 1.140 4.222
57 HD12 LEU 8 HD12 LEU 8 -0.374 2.014 5.339
58 HD13 LEU 8 HD13 LEU 8 -0.719 2.028 3.609
59 HD21 LEU 8 HD21 LEU 8 -3.202 0.767 3.978
60 HD22 LEU 8 HD22 LEU 8 -2.666 1.521 5.473
61 HD23 LEU 8 HD23 LEU 8 -3.146 -0.170 5.470
62 H CYS 9 HN CYS 9 -0.102 -3.338 2.173
63 HA CYS 9 HA CYS 9 -1.271 -3.344 -0.378
64 HB2 CYS 9 HB2 CYS 9 1.107 -4.176 0.656
65 HB3 CYS 9 HB1 CYS 9 0.332 -5.722 0.391
66 H THR 10 HN THR 10 -1.583 -5.623 2.316
67 HA THR 10 HA THR 10 -3.130 -7.529 0.926
68 HB THR 10 HB THR 10 -3.127 -6.734 3.825
69 HG1 THR 10 HG1 THR 10 -1.885 -8.896 3.677
70 HG21 THR 10 HG21 THR 10 -4.269 -9.116 2.391
71 HG22 THR 10 HG22 THR 10 -5.091 -8.002 3.487
72 HG23 THR 10 HG23 THR 10 -3.894 -9.134 4.115
73 H ALA 11 HN ALA 11 -4.078 -4.716 2.916
74 HA ALA 11 HA ALA 11 -6.865 -5.100 2.554
75 HB1 ALA 11 HB1 ALA 11 -7.132 -2.945 3.525
76 HB2 ALA 11 HB2 ALA 11 -5.519 -2.437 3.026
77 HB3 ALA 11 HB3 ALA 11 -5.710 -3.640 4.301
78 H ALA 12 HN ALA 12 -4.495 -3.057 0.869
79 HA ALA 12 HA ALA 12 -6.358 -1.922 -0.953
80 HB1 ALA 12 HB1 ALA 12 -3.394 -2.267 -1.432
81 HB2 ALA 12 HB2 ALA 12 -4.053 -1.028 -0.366
82 HB3 ALA 12 HB3 ALA 12 -4.462 -1.021 -2.080
83 H GLU 13 HN GLU 13 -4.165 -4.680 -1.118
84 HA GLU 13 HA GLU 13 -4.647 -5.336 -3.822
85 HB2 GLU 13 HB2 GLU 13 -2.709 -6.200 -2.626
86 HB3 GLU 13 HB1 GLU 13 -3.757 -7.085 -1.493
87 HG2 GLU 13 HG2 GLU 13 -3.941 -7.546 -4.482
88 HG3 GLU 13 HG1 GLU 13 -2.717 -8.369 -3.521
89 H LYS 14 HN LYS 14 -6.099 -6.497 -0.809
90 HA LYS 14 HA LYS 14 -7.906 -8.314 -2.031
91 HB2 LYS 14 HB2 LYS 14 -7.294 -8.432 0.349
92 HB3 LYS 14 HB1 LYS 14 -8.093 -6.892 0.643
93 HG2 LYS 14 HG2 LYS 14 -10.244 -7.870 -0.107
94 HG3 LYS 14 HG1 LYS 14 -9.431 -9.405 -0.420
95 HD2 LYS 14 HD2 LYS 14 -8.825 -9.567 1.968
96 HD3 LYS 14 HD1 LYS 14 -9.649 -8.038 2.278
97 HE2 LYS 14 HE2 LYS 14 -11.773 -9.017 1.491
98 HE3 LYS 14 HE1 LYS 14 -10.953 -10.548 1.178
99 HZ1 LYS 14 HZ1 LYS 14 -10.762 -11.008 3.375
100 HZ2 LYS 14 HZ2 LYS 14 -12.177 -10.069 3.442
101 HZ3 LYS 14 HZ3 LYS 14 -10.675 -9.378 3.840
102 H ALA 15 HN ALA 15 -8.145 -4.907 -1.106
103 HA ALA 15 HA ALA 15 -10.883 -4.565 -1.607
104 HB1 ALA 15 HB1 ALA 15 -8.622 -2.577 -1.905
105 HB2 ALA 15 HB2 ALA 15 -9.538 -2.892 -0.431
106 HB3 ALA 15 HB3 ALA 15 -10.336 -2.167 -1.826
107 H ASP 16 HN ASP 16 -8.084 -4.376 -3.739
108 HA ASP 16 HA ASP 16 -9.421 -3.407 -6.021
109 HB2 ASP 16 HB2 ASP 16 -6.960 -3.477 -5.819
110 HB3 ASP 16 HB1 ASP 16 -7.011 -5.240 -5.881
111 H GLU 17 HN GLU 17 -8.820 -6.696 -4.837
112 HA GLU 17 HA GLU 17 -9.973 -8.052 -7.030
113 HB2 GLU 17 HB2 GLU 17 -9.601 -8.841 -4.136
114 HB3 GLU 17 HB1 GLU 17 -10.249 -9.937 -5.350
115 HG2 GLU 17 HG2 GLU 17 -8.210 -9.650 -6.709
116 HG3 GLU 17 HG1 GLU 17 -7.560 -8.548 -5.492
117 H LEU 18 HN LEU 18 -11.348 -6.808 -4.019
118 HA LEU 18 HA LEU 18 -13.923 -7.921 -4.309
119 HB2 LEU 18 HB2 LEU 18 -12.951 -5.468 -2.870
120 HB3 LEU 18 HB1 LEU 18 -14.614 -6.044 -2.773
121 HG LEU 18 HG LEU 18 -12.181 -7.725 -2.100
122 HD11 LEU 18 HD11 LEU 18 -13.996 -6.031 -0.393
123 HD12 LEU 18 HD12 LEU 18 -12.236 -6.046 -0.451
124 HD13 LEU 18 HD13 LEU 18 -13.101 -7.393 0.279
125 HD21 LEU 18 HD21 LEU 18 -14.189 -8.942 -0.804
126 HD22 LEU 18 HD22 LEU 18 -13.835 -9.312 -2.485
127 HD23 LEU 18 HD23 LEU 18 -15.147 -8.204 -2.086
128 H GLY 19 HN GLY 19 -12.541 -4.852 -5.400
129 HA2 GLY 19 HA2 GLY 19 -13.442 -4.215 -7.691
130 HA3 GLY 19 HA1 GLY 19 -15.024 -4.298 -6.929
131 H1 SER 1 HN SER 1 -11.842 -2.732 -6.442
132 HA SER 1 HA SER 1 -13.118 -0.141 -6.194
133 HB2 SER 1 HB2 SER 1 -11.430 -1.115 -3.888
134 HB3 SER 1 HB1 SER 1 -12.421 0.340 -3.975
135 HG SER 1 HG SER 1 -14.152 -1.398 -4.421
136 HA PRO 2 HA PRO 2 -8.843 -0.524 -8.196
137 HB2 PRO 2 HB2 PRO 2 -10.270 1.365 -10.043
138 HB3 PRO 2 HB1 PRO 2 -9.183 0.014 -10.430
139 HG2 PRO 2 HG2 PRO 2 -11.789 -0.226 -10.785
140 HG3 PRO 2 HG1 PRO 2 -10.844 -1.578 -10.123
141 HD2 PRO 2 HD2 PRO 2 -12.654 0.341 -8.670
142 HD3 PRO 2 HD1 PRO 2 -12.430 -1.403 -8.423
143 H GLU 3 HN GLU 3 -10.966 2.298 -7.809
144 HA GLU 3 HA GLU 3 -8.893 4.228 -7.699
145 HB2 GLU 3 HB2 GLU 3 -11.250 4.790 -8.195
146 HB3 GLU 3 HB1 GLU 3 -11.678 4.380 -6.530
147 HG2 GLU 3 HG2 GLU 3 -10.256 6.112 -5.659
148 HG3 GLU 3 HG1 GLU 3 -9.583 6.428 -7.262
149 H GLU 4 HN GLU 4 -10.571 2.358 -5.206
150 HA GLU 4 HA GLU 4 -9.499 3.719 -2.990
151 HB2 GLU 4 HB2 GLU 4 -11.365 2.101 -2.859
152 HB3 GLU 4 HB1 GLU 4 -10.246 0.793 -3.234
153 HG2 GLU 4 HG2 GLU 4 -10.551 0.858 -0.840
154 HG3 GLU 4 HG1 GLU 4 -8.927 1.431 -1.189
155 H ARG 5 HN ARG 5 -8.312 1.040 -4.944
156 HA ARG 5 HA ARG 5 -6.053 0.412 -3.410
157 HB2 ARG 5 HB2 ARG 5 -6.709 -1.115 -5.078
158 HB3 ARG 5 HB1 ARG 5 -6.720 0.115 -6.334
159 HG2 ARG 5 HG2 ARG 5 -4.128 -0.356 -4.918
160 HG3 ARG 5 HG1 ARG 5 -4.674 -1.632 -5.992
161 HD2 ARG 5 HD2 ARG 5 -4.967 0.192 -7.786
162 HD3 ARG 5 HD1 ARG 5 -4.082 1.249 -6.711
163 HE ARG 5 HE ARG 5 -2.561 -1.090 -6.994
164 HH11 ARG 5 HH11 ARG 5 -0.825 -1.106 -8.469
165 HH12 ARG 5 HH12 ARG 5 -0.783 0.050 -9.758
166 HH21 ARG 5 HH21 ARG 5 -3.763 1.570 -8.831
167 HH22 ARG 5 HH22 ARG 5 -2.453 1.572 -9.964
168 H ALA 6 HN ALA 6 -6.477 2.713 -6.083
169 HA ALA 6 HA ALA 6 -3.801 3.512 -6.336
170 HB1 ALA 6 HB1 ALA 6 -6.266 5.212 -6.746
171 HB2 ALA 6 HB2 ALA 6 -5.615 4.079 -7.932
172 HB3 ALA 6 HB3 ALA 6 -4.672 5.488 -7.443
173 H GLN 7 HN GLN 7 -6.397 4.844 -4.304
174 HA GLN 7 HA GLN 7 -4.834 6.948 -3.190
175 HB2 GLN 7 HB2 GLN 7 -7.270 5.459 -2.160
176 HB3 GLN 7 HB1 GLN 7 -6.587 6.879 -1.369
177 HG2 GLN 7 HG2 GLN 7 -6.927 8.204 -3.411
178 HG3 GLN 7 HG1 GLN 7 -7.564 6.781 -4.238
179 HE21 GLN 7 HE21 GLN 7 -9.418 8.631 -4.326
180 HE22 GLN 7 HE22 GLN 7 -10.590 8.492 -3.098
181 H LEU 8 HN LEU 8 -5.442 3.585 -2.180
182 HA LEU 8 HA LEU 8 -4.043 3.773 0.281
183 HB2 LEU 8 HB2 LEU 8 -4.760 1.432 -1.463
184 HB3 LEU 8 HB1 LEU 8 -3.944 1.256 0.090
185 HG LEU 8 HG LEU 8 -6.561 2.747 -0.276
186 HD11 LEU 8 HD11 LEU 8 -6.832 0.393 -0.866
187 HD12 LEU 8 HD12 LEU 8 -7.616 0.728 0.676
188 HD13 LEU 8 HD13 LEU 8 -6.055 -0.091 0.639
189 HD21 LEU 8 HD21 LEU 8 -4.843 2.008 2.087
190 HD22 LEU 8 HD22 LEU 8 -6.590 2.039 2.303
191 HD23 LEU 8 HD23 LEU 8 -5.745 3.492 1.788
192 H CYS 9 HN CYS 9 -3.078 2.934 -2.994
193 HA CYS 9 HA CYS 9 -0.503 1.992 -2.453
194 HB2 CYS 9 HB2 CYS 9 -2.029 2.466 -4.740
195 HB3 CYS 9 HB1 CYS 9 -0.658 3.541 -4.930
196 H THR 10 HN THR 10 -1.670 5.283 -2.957
197 HA THR 10 HA THR 10 0.852 6.537 -2.920
198 HB THR 10 HB THR 10 -1.839 7.510 -2.000
199 HG1 THR 10 HG1 THR 10 -1.446 8.578 -4.203
200 HG21 THR 10 HG21 THR 10 0.730 8.953 -2.593
201 HG22 THR 10 HG22 THR 10 -0.242 9.015 -1.120
202 HG23 THR 10 HG23 THR 10 -0.840 9.755 -2.604
203 H ALA 11 HN ALA 11 -1.467 5.877 -0.281
204 HA ALA 11 HA ALA 11 0.156 7.008 1.748
205 HB1 ALA 11 HB1 ALA 11 -1.364 6.034 3.291
206 HB2 ALA 11 HB2 ALA 11 -1.824 4.766 2.154
207 HB3 ALA 11 HB3 ALA 11 -2.330 6.432 1.870
208 H ALA 12 HN ALA 12 -0.253 3.666 0.599
209 HA ALA 12 HA ALA 12 1.594 2.533 2.442
210 HB1 ALA 12 HB1 ALA 12 0.749 1.458 -0.257
211 HB2 ALA 12 HB2 ALA 12 -0.168 1.244 1.235
212 HB3 ALA 12 HB3 ALA 12 1.439 0.536 1.079
213 H GLU 13 HN GLU 13 1.867 3.660 -0.892
214 HA GLU 13 HA GLU 13 4.541 2.856 -1.304
215 HB2 GLU 13 HB2 GLU 13 3.069 3.428 -3.163
216 HB3 GLU 13 HB1 GLU 13 2.943 5.107 -2.589
217 HG2 GLU 13 HG2 GLU 13 5.633 3.850 -3.204
218 HG3 GLU 13 HG1 GLU 13 4.655 4.554 -4.486
219 H LYS 14 HN LYS 14 3.127 5.916 -0.223
220 HA LYS 14 HA LYS 14 5.591 7.290 0.077
221 HB2 LYS 14 HB2 LYS 14 3.418 8.440 -0.087
222 HB3 LYS 14 HB1 LYS 14 2.930 7.757 1.460
223 HG2 LYS 14 HG2 LYS 14 4.835 8.902 2.558
224 HG3 LYS 14 HG1 LYS 14 5.327 9.567 0.999
225 HD2 LYS 14 HD2 LYS 14 3.169 10.755 0.829
226 HD3 LYS 14 HD1 LYS 14 2.684 10.097 2.393
227 HE2 LYS 14 HE2 LYS 14 4.610 11.211 3.463
228 HE3 LYS 14 HE1 LYS 14 5.094 11.874 1.902
229 HZ1 LYS 14 HZ1 LYS 14 3.395 13.347 1.888
230 HZ2 LYS 14 HZ2 LYS 14 3.564 13.199 3.572
231 HZ3 LYS 14 HZ3 LYS 14 2.346 12.338 2.759
232 H ALA 15 HN ALA 15 3.623 5.336 2.269
233 HA ALA 15 HA ALA 15 5.059 5.825 4.633
234 HB1 ALA 15 HB1 ALA 15 3.582 3.319 3.792
235 HB2 ALA 15 HB2 ALA 15 2.861 4.718 4.589
236 HB3 ALA 15 HB3 ALA 15 4.049 3.733 5.443
237 H ASP 16 HN ASP 16 5.544 3.495 2.043
238 HA ASP 16 HA ASP 16 7.595 2.003 3.272
239 HB2 ASP 16 HB2 ASP 16 6.409 1.254 1.238
240 HB3 ASP 16 HB1 ASP 16 7.171 2.558 0.323
241 H GLU 17 HN GLU 17 7.652 4.895 1.220
242 HA GLU 17 HA GLU 17 10.464 5.141 1.072
243 HB2 GLU 17 HB2 GLU 17 8.236 7.167 0.801
244 HB3 GLU 17 HB1 GLU 17 9.930 7.572 0.551
245 HG2 GLU 17 HG2 GLU 17 10.096 5.843 -1.198
246 HG3 GLU 17 HG1 GLU 17 8.400 5.427 -0.944
247 H LEU 18 HN LEU 18 8.078 6.380 3.371
248 HA LEU 18 HA LEU 18 9.820 8.040 4.842
249 HB2 LEU 18 HB2 LEU 18 7.287 6.614 5.605
250 HB3 LEU 18 HB1 LEU 18 8.126 7.722 6.688
251 HG LEU 18 HG LEU 18 7.210 8.439 3.888
252 HD11 LEU 18 HD11 LEU 18 5.904 8.773 6.585
253 HD12 LEU 18 HD12 LEU 18 5.227 8.090 5.108
254 HD13 LEU 18 HD13 LEU 18 5.505 9.823 5.227
255 HD21 LEU 18 HD21 LEU 18 7.450 10.808 5.139
256 HD22 LEU 18 HD22 LEU 18 8.819 10.051 4.340
257 HD23 LEU 18 HD23 LEU 18 8.632 9.909 6.088
258 H GLY 19 HN GLY 19 8.964 4.620 5.198
259 HA2 GLY 19 HA2 GLY 19 10.991 3.261 5.900
260 HA3 GLY 19 HA1 GLY 19 11.068 4.355 7.274
261 HB11 B74 100 HB11 0AA 100 2.451 -3.182 -0.827
262 HB12 B74 100 HB12 0AA 100 2.450 -3.176 -2.584
263 HG B74 100 HG 0AA 100 0.934 -1.872 -3.847
264 HE1 B74 100 HE1 0AA 100 0.682 -1.868 0.423
265 HE2 B74 100 HE2 0AA 100 -2.170 0.357 -1.909
266 HZ B74 100 HZ 0AA 100 -1.398 -0.526 0.281
267 HB21 B74 100 HB21 0AA 100 -2.054 0.268 -4.288
268 HB22 B74 100 HB22 0AA 100 -1.024 -0.910 -5.091
Start of MODEL 3
1 H1 SER 1 HN SER 1 8.053 1.750 6.201
2 HA SER 1 HA SER 1 8.049 0.201 8.715
3 HB2 SER 1 HB2 SER 1 6.645 2.207 9.063
4 HB3 SER 1 HB1 SER 1 5.694 1.777 7.645
5 HG SER 1 HG SER 1 5.781 -0.383 9.068
6 HA PRO 2 HA PRO 2 7.323 -2.372 4.878
7 HB2 PRO 2 HB2 PRO 2 8.572 -4.301 6.812
8 HB3 PRO 2 HB1 PRO 2 8.881 -4.084 5.076
9 HG2 PRO 2 HG2 PRO 2 10.608 -3.183 6.861
10 HG3 PRO 2 HG1 PRO 2 10.225 -2.223 5.416
11 HD2 PRO 2 HD2 PRO 2 9.283 -1.821 8.245
12 HD3 PRO 2 HD1 PRO 2 9.716 -0.607 7.019
13 H GLU 3 HN GLU 3 6.768 -3.086 8.318
14 HA GLU 3 HA GLU 3 4.844 -5.135 7.975
15 HB2 GLU 3 HB2 GLU 3 5.328 -3.147 10.211
16 HB3 GLU 3 HB1 GLU 3 4.185 -4.489 10.327
17 HG2 GLU 3 HG2 GLU 3 5.927 -6.108 10.027
18 HG3 GLU 3 HG1 GLU 3 7.095 -4.853 9.598
19 H GLU 4 HN GLU 4 4.523 -1.609 8.338
20 HA GLU 4 HA GLU 4 1.680 -1.625 8.272
21 HB2 GLU 4 HB2 GLU 4 3.721 0.523 7.680
22 HB3 GLU 4 HB1 GLU 4 1.983 0.816 7.635
23 HG2 GLU 4 HG2 GLU 4 1.758 0.163 9.959
24 HG3 GLU 4 HG1 GLU 4 3.452 -0.321 10.032
25 H ARG 5 HN ARG 5 4.188 -1.331 5.820
26 HA ARG 5 HA ARG 5 2.525 -0.763 3.639
27 HB2 ARG 5 HB2 ARG 5 4.838 -0.482 3.307
28 HB3 ARG 5 HB1 ARG 5 5.211 -2.095 3.903
29 HG2 ARG 5 HG2 ARG 5 3.423 -2.011 1.508
30 HG3 ARG 5 HG1 ARG 5 5.052 -1.446 1.237
31 HD2 ARG 5 HD2 ARG 5 5.981 -3.525 2.141
32 HD3 ARG 5 HD1 ARG 5 4.370 -4.109 2.510
33 HE ARG 5 HE ARG 5 4.505 -3.453 -0.244
34 HH11 ARG 5 HH11 ARG 5 4.706 -5.143 -1.739
35 HH12 ARG 5 HH12 ARG 5 5.286 -6.690 -1.218
36 HH21 ARG 5 HH21 ARG 5 5.669 -5.717 2.091
37 HH22 ARG 5 HH22 ARG 5 5.833 -7.016 0.957
38 H ALA 6 HN ALA 6 3.575 -3.879 5.009
39 HA ALA 6 HA ALA 6 2.471 -5.514 3.034
40 HB1 ALA 6 HB1 ALA 6 2.684 -6.053 6.006
41 HB2 ALA 6 HB2 ALA 6 3.971 -6.307 4.827
42 HB3 ALA 6 HB3 ALA 6 2.496 -7.271 4.746
43 H GLN 7 HN GLN 7 1.006 -4.291 6.046
44 HA GLN 7 HA GLN 7 -1.526 -5.544 5.572
45 HB2 GLN 7 HB2 GLN 7 -0.720 -4.749 7.805
46 HB3 GLN 7 HB1 GLN 7 -0.927 -3.090 7.251
47 HG2 GLN 7 HG2 GLN 7 -2.898 -3.773 8.517
48 HG3 GLN 7 HG1 GLN 7 -3.338 -3.571 6.821
49 HE21 GLN 7 HE21 GLN 7 -4.805 -5.202 6.300
50 HE22 GLN 7 HE22 GLN 7 -4.643 -6.835 6.756
51 H LEU 8 HN LEU 8 -0.260 -2.288 4.927
52 HA LEU 8 HA LEU 8 -2.689 -1.212 3.929
53 HB2 LEU 8 HB2 LEU 8 0.171 -0.396 3.928
54 HB3 LEU 8 HB1 LEU 8 -0.865 0.350 2.717
55 HG LEU 8 HG LEU 8 -2.450 1.028 4.513
56 HD11 LEU 8 HD11 LEU 8 -1.721 -0.814 6.128
57 HD12 LEU 8 HD12 LEU 8 -1.945 0.781 6.829
58 HD13 LEU 8 HD13 LEU 8 -0.322 0.192 6.491
59 HD21 LEU 8 HD21 LEU 8 -1.194 2.888 5.220
60 HD22 LEU 8 HD22 LEU 8 -0.421 2.405 3.712
61 HD23 LEU 8 HD23 LEU 8 0.312 1.972 5.257
62 H CYS 9 HN CYS 9 0.003 -2.879 2.392
63 HA CYS 9 HA CYS 9 -0.726 -2.441 -0.279
64 HB2 CYS 9 HB2 CYS 9 1.432 -3.464 0.600
65 HB3 CYS 9 HB1 CYS 9 0.537 -4.969 0.777
66 H THR 10 HN THR 10 -1.703 -4.899 2.068
67 HA THR 10 HA THR 10 -3.275 -6.496 0.340
68 HB THR 10 HB THR 10 -3.603 -5.945 3.283
69 HG1 THR 10 HG1 THR 10 -2.013 -7.275 3.539
70 HG21 THR 10 HG21 THR 10 -4.682 -8.126 1.502
71 HG22 THR 10 HG22 THR 10 -5.610 -6.949 2.434
72 HG23 THR 10 HG23 THR 10 -4.689 -8.203 3.265
73 H ALA 11 HN ALA 11 -4.063 -3.640 2.298
74 HA ALA 11 HA ALA 11 -6.826 -3.634 1.795
75 HB1 ALA 11 HB1 ALA 11 -6.767 -1.293 2.425
76 HB2 ALA 11 HB2 ALA 11 -5.035 -1.210 2.106
77 HB3 ALA 11 HB3 ALA 11 -5.638 -2.174 3.454
78 H ALA 12 HN ALA 12 -4.133 -2.134 -0.009
79 HA ALA 12 HA ALA 12 -5.749 -0.924 -1.997
80 HB1 ALA 12 HB1 ALA 12 -3.721 -0.568 -3.205
81 HB2 ALA 12 HB2 ALA 12 -2.917 -1.906 -2.385
82 HB3 ALA 12 HB3 ALA 12 -3.306 -0.433 -1.497
83 H GLU 13 HN GLU 13 -4.092 -4.056 -1.842
84 HA GLU 13 HA GLU 13 -4.804 -4.923 -4.444
85 HB2 GLU 13 HB2 GLU 13 -2.988 -5.945 -3.130
86 HB3 GLU 13 HB1 GLU 13 -4.167 -6.574 -1.967
87 HG2 GLU 13 HG2 GLU 13 -4.381 -7.190 -4.931
88 HG3 GLU 13 HG1 GLU 13 -3.347 -8.150 -3.880
89 H LYS 14 HN LYS 14 -6.281 -5.395 -1.281
90 HA LYS 14 HA LYS 14 -8.397 -7.061 -2.111
91 HB2 LYS 14 HB2 LYS 14 -7.749 -6.838 0.235
92 HB3 LYS 14 HB1 LYS 14 -8.236 -5.147 0.237
93 HG2 LYS 14 HG2 LYS 14 -10.567 -5.831 -0.292
94 HG3 LYS 14 HG1 LYS 14 -10.061 -7.520 -0.317
95 HD2 LYS 14 HD2 LYS 14 -9.396 -7.349 2.056
96 HD3 LYS 14 HD1 LYS 14 -9.916 -5.662 2.077
97 HE2 LYS 14 HE2 LYS 14 -12.214 -6.353 1.511
98 HE3 LYS 14 HE1 LYS 14 -11.701 -8.041 1.470
99 HZ1 LYS 14 HZ1 LYS 14 -12.738 -7.271 3.601
100 HZ2 LYS 14 HZ2 LYS 14 -11.358 -6.312 3.850
101 HZ3 LYS 14 HZ3 LYS 14 -11.217 -8.002 3.760
102 H ALA 15 HN ALA 15 -8.053 -3.550 -1.931
103 HA ALA 15 HA ALA 15 -10.718 -2.864 -2.451
104 HB1 ALA 15 HB1 ALA 15 -8.198 -1.402 -3.278
105 HB2 ALA 15 HB2 ALA 15 -9.010 -1.244 -1.720
106 HB3 ALA 15 HB3 ALA 15 -9.815 -0.701 -3.192
107 H ASP 16 HN ASP 16 -8.053 -3.643 -4.624
108 HA ASP 16 HA ASP 16 -9.361 -3.028 -7.050
109 HB2 ASP 16 HB2 ASP 16 -7.125 -4.942 -6.362
110 HB3 ASP 16 HB1 ASP 16 -7.715 -4.737 -8.014
111 H GLU 17 HN GLU 17 -9.246 -5.961 -5.079
112 HA GLU 17 HA GLU 17 -10.657 -7.632 -6.874
113 HB2 GLU 17 HB2 GLU 17 -10.402 -7.684 -3.857
114 HB3 GLU 17 HB1 GLU 17 -11.174 -8.962 -4.791
115 HG2 GLU 17 HG2 GLU 17 -8.346 -8.007 -5.287
116 HG3 GLU 17 HG1 GLU 17 -8.744 -9.388 -4.264
117 H LEU 18 HN LEU 18 -11.727 -5.447 -4.308
118 HA LEU 18 HA LEU 18 -14.467 -6.129 -4.372
119 HB2 LEU 18 HB2 LEU 18 -13.058 -3.597 -3.548
120 HB3 LEU 18 HB1 LEU 18 -14.787 -3.865 -3.329
121 HG LEU 18 HG LEU 18 -12.620 -5.690 -2.249
122 HD11 LEU 18 HD11 LEU 18 -12.460 -3.588 -1.113
123 HD12 LEU 18 HD12 LEU 18 -13.306 -4.696 -0.040
124 HD13 LEU 18 HD13 LEU 18 -14.208 -3.479 -0.942
125 HD21 LEU 18 HD21 LEU 18 -14.488 -7.066 -2.268
126 HD22 LEU 18 HD22 LEU 18 -15.620 -5.718 -2.175
127 HD23 LEU 18 HD23 LEU 18 -14.764 -6.253 -0.732
128 H GLY 19 HN GLY 19 -12.573 -3.737 -6.145
129 HA2 GLY 19 HA2 GLY 19 -13.135 -3.238 -8.451
130 HA3 GLY 19 HA1 GLY 19 -14.836 -3.395 -8.029
131 H1 SER 1 HN SER 1 -12.048 -1.561 -6.719
132 HA SER 1 HA SER 1 -13.517 0.949 -7.143
133 HB2 SER 1 HB2 SER 1 -14.041 0.234 -4.838
134 HB3 SER 1 HB1 SER 1 -12.320 0.110 -4.488
135 HG SER 1 HG SER 1 -12.536 2.448 -5.487
136 HA PRO 2 HA PRO 2 -9.033 0.975 -8.492
137 HB2 PRO 2 HB2 PRO 2 -10.349 2.969 -10.314
138 HB3 PRO 2 HB1 PRO 2 -9.138 1.724 -10.689
139 HG2 PRO 2 HG2 PRO 2 -11.671 1.374 -11.366
140 HG3 PRO 2 HG1 PRO 2 -10.714 0.019 -10.728
141 HD2 PRO 2 HD2 PRO 2 -12.816 1.658 -9.335
142 HD3 PRO 2 HD1 PRO 2 -12.464 -0.080 -9.193
143 H GLU 3 HN GLU 3 -11.332 3.633 -7.960
144 HA GLU 3 HA GLU 3 -9.447 5.704 -7.563
145 HB2 GLU 3 HB2 GLU 3 -12.269 5.297 -6.531
146 HB3 GLU 3 HB1 GLU 3 -11.360 6.799 -6.330
147 HG2 GLU 3 HG2 GLU 3 -11.189 7.108 -8.704
148 HG3 GLU 3 HG1 GLU 3 -11.827 5.489 -9.015
149 H GLU 4 HN GLU 4 -11.012 3.455 -5.293
150 HA GLU 4 HA GLU 4 -9.787 4.558 -2.979
151 HB2 GLU 4 HB2 GLU 4 -10.979 1.841 -3.555
152 HB3 GLU 4 HB1 GLU 4 -10.344 2.295 -1.972
153 HG2 GLU 4 HG2 GLU 4 -11.906 4.136 -1.808
154 HG3 GLU 4 HG1 GLU 4 -12.463 3.872 -3.460
155 H ARG 5 HN ARG 5 -8.900 1.980 -5.213
156 HA ARG 5 HA ARG 5 -6.654 1.036 -3.837
157 HB2 ARG 5 HB2 ARG 5 -7.435 -0.287 -5.612
158 HB3 ARG 5 HB1 ARG 5 -7.454 1.066 -6.737
159 HG2 ARG 5 HG2 ARG 5 -4.778 0.416 -5.576
160 HG3 ARG 5 HG1 ARG 5 -5.449 -0.803 -6.637
161 HD2 ARG 5 HD2 ARG 5 -5.769 0.857 -8.416
162 HD3 ARG 5 HD1 ARG 5 -5.159 2.124 -7.370
163 HE ARG 5 HE ARG 5 -3.226 0.057 -7.538
164 HH11 ARG 5 HH11 ARG 5 -1.426 0.375 -8.879
165 HH12 ARG 5 HH12 ARG 5 -1.488 1.566 -10.135
166 HH21 ARG 5 HH21 ARG 5 -4.730 2.555 -9.388
167 HH22 ARG 5 HH22 ARG 5 -3.364 2.804 -10.423
168 H ALA 6 HN ALA 6 -6.987 3.651 -6.223
169 HA ALA 6 HA ALA 6 -4.266 4.211 -6.529
170 HB1 ALA 6 HB1 ALA 6 -6.580 6.160 -6.566
171 HB2 ALA 6 HB2 ALA 6 -6.057 5.172 -7.931
172 HB3 ALA 6 HB3 ALA 6 -4.991 6.419 -7.286
173 H GLN 7 HN GLN 7 -6.618 5.546 -4.223
174 HA GLN 7 HA GLN 7 -4.695 7.213 -2.901
175 HB2 GLN 7 HB2 GLN 7 -7.175 7.569 -2.822
176 HB3 GLN 7 HB1 GLN 7 -7.314 6.131 -1.815
177 HG2 GLN 7 HG2 GLN 7 -7.268 8.117 -0.394
178 HG3 GLN 7 HG1 GLN 7 -5.789 7.189 -0.148
179 HE21 GLN 7 HE21 GLN 7 -4.091 8.649 0.092
180 HE22 GLN 7 HE22 GLN 7 -3.858 10.034 -0.872
181 H LEU 8 HN LEU 8 -5.953 3.941 -2.289
182 HA LEU 8 HA LEU 8 -4.615 3.605 0.205
183 HB2 LEU 8 HB2 LEU 8 -6.122 1.882 -1.688
184 HB3 LEU 8 HB1 LEU 8 -4.985 1.053 -0.632
185 HG LEU 8 HG LEU 8 -6.040 2.163 1.338
186 HD11 LEU 8 HD11 LEU 8 -6.952 4.121 -0.032
187 HD12 LEU 8 HD12 LEU 8 -8.060 3.422 1.141
188 HD13 LEU 8 HD13 LEU 8 -8.227 3.028 -0.567
189 HD21 LEU 8 HD21 LEU 8 -7.900 0.703 1.434
190 HD22 LEU 8 HD22 LEU 8 -6.771 -0.089 0.338
191 HD23 LEU 8 HD23 LEU 8 -8.161 0.784 -0.307
192 H CYS 9 HN CYS 9 -3.770 2.898 -3.131
193 HA CYS 9 HA CYS 9 -1.468 1.371 -2.666
194 HB2 CYS 9 HB2 CYS 9 -2.620 1.717 -4.884
195 HB3 CYS 9 HB1 CYS 9 -1.874 3.311 -4.950
196 H THR 10 HN THR 10 -1.964 4.857 -2.875
197 HA THR 10 HA THR 10 0.741 5.660 -2.716
198 HB THR 10 HB THR 10 -1.737 7.062 -1.728
199 HG1 THR 10 HG1 THR 10 -2.071 7.542 -3.733
200 HG21 THR 10 HG21 THR 10 1.040 8.068 -2.346
201 HG22 THR 10 HG22 THR 10 0.225 8.090 -0.781
202 HG23 THR 10 HG23 THR 10 -0.360 9.112 -2.094
203 H ALA 11 HN ALA 11 -1.676 4.950 -0.221
204 HA ALA 11 HA ALA 11 -0.140 5.781 1.982
205 HB1 ALA 11 HB1 ALA 11 -1.614 4.396 3.315
206 HB2 ALA 11 HB2 ALA 11 -2.093 3.469 1.893
207 HB3 ALA 11 HB3 ALA 11 -2.568 5.161 2.044
208 H ALA 12 HN ALA 12 -0.358 2.620 0.344
209 HA ALA 12 HA ALA 12 1.459 1.279 2.053
210 HB1 ALA 12 HB1 ALA 12 1.473 -0.458 0.413
211 HB2 ALA 12 HB2 ALA 12 0.997 0.656 -0.869
212 HB3 ALA 12 HB3 ALA 12 -0.154 0.222 0.394
213 H GLU 13 HN GLU 13 1.881 3.004 -1.015
214 HA GLU 13 HA GLU 13 4.652 2.487 -1.294
215 HB2 GLU 13 HB2 GLU 13 3.216 3.245 -3.151
216 HB3 GLU 13 HB1 GLU 13 3.015 4.820 -2.364
217 HG2 GLU 13 HG2 GLU 13 5.764 3.694 -2.977
218 HG3 GLU 13 HG1 GLU 13 4.856 4.576 -4.199
219 H LYS 14 HN LYS 14 2.849 5.158 0.125
220 HA LYS 14 HA LYS 14 5.060 6.762 0.820
221 HB2 LYS 14 HB2 LYS 14 2.778 7.637 0.747
222 HB3 LYS 14 HB1 LYS 14 2.308 6.594 2.085
223 HG2 LYS 14 HG2 LYS 14 3.965 7.728 3.543
224 HG3 LYS 14 HG1 LYS 14 4.458 8.744 2.188
225 HD2 LYS 14 HD2 LYS 14 2.173 9.676 2.066
226 HD3 LYS 14 HD1 LYS 14 1.692 8.668 3.432
227 HE2 LYS 14 HE2 LYS 14 3.376 9.775 4.853
228 HE3 LYS 14 HE1 LYS 14 3.877 10.775 3.488
229 HZ1 LYS 14 HZ1 LYS 14 2.247 11.817 5.061
230 HZ2 LYS 14 HZ2 LYS 14 1.092 10.707 4.496
231 HZ3 LYS 14 HZ3 LYS 14 1.790 11.830 3.429
232 H ALA 15 HN ALA 15 3.389 4.145 2.503
233 HA ALA 15 HA ALA 15 4.644 4.408 4.996
234 HB1 ALA 15 HB1 ALA 15 3.672 1.906 3.596
235 HB2 ALA 15 HB2 ALA 15 2.705 2.953 4.635
236 HB3 ALA 15 HB3 ALA 15 4.045 2.029 5.315
237 H ASP 16 HN ASP 16 5.637 2.748 2.053
238 HA ASP 16 HA ASP 16 7.923 1.463 3.105
239 HB2 ASP 16 HB2 ASP 16 7.197 2.374 0.317
240 HB3 ASP 16 HB1 ASP 16 8.706 1.530 0.673
241 H GLU 17 HN GLU 17 7.410 4.658 1.688
242 HA GLU 17 HA GLU 17 10.123 5.461 1.658
243 HB2 GLU 17 HB2 GLU 17 7.562 7.061 1.878
244 HB3 GLU 17 HB1 GLU 17 9.151 7.785 1.650
245 HG2 GLU 17 HG2 GLU 17 7.987 5.689 -0.199
246 HG3 GLU 17 HG1 GLU 17 7.857 7.425 -0.486
247 H LEU 18 HN LEU 18 7.590 5.699 4.114
248 HA LEU 18 HA LEU 18 9.040 7.240 5.984
249 HB2 LEU 18 HB2 LEU 18 6.771 5.292 6.331
250 HB3 LEU 18 HB1 LEU 18 7.409 6.284 7.642
251 HG LEU 18 HG LEU 18 6.378 7.387 5.012
252 HD11 LEU 18 HD11 LEU 18 4.528 6.405 6.165
253 HD12 LEU 18 HD12 LEU 18 4.441 8.141 6.441
254 HD13 LEU 18 HD13 LEU 18 5.052 7.075 7.706
255 HD21 LEU 18 HD21 LEU 18 7.714 9.105 5.830
256 HD22 LEU 18 HD22 LEU 18 7.515 8.610 7.510
257 HD23 LEU 18 HD23 LEU 18 6.220 9.472 6.684
258 H GLY 19 HN GLY 19 8.748 3.762 5.486
259 HA2 GLY 19 HA2 GLY 19 10.674 2.341 5.883
260 HA3 GLY 19 HA1 GLY 19 11.084 3.351 7.265
261 HB11 B74 100 HB11 0AA 100 1.566 -2.131 -1.257
262 HB12 B74 100 HB12 0AA 100 2.884 -3.171 -1.807
263 HG B74 100 HG 0AA 100 -0.083 -1.243 -2.801
264 HE1 B74 100 HE1 0AA 100 3.334 -3.467 -4.146
265 HE2 B74 100 HE2 0AA 100 1.191 -0.930 -6.889
266 HZ B74 100 HZ 0AA 100 3.092 -2.461 -6.408
267 HB21 B74 100 HB21 0AA 100 -1.556 -0.281 -4.437
268 HB22 B74 100 HB22 0AA 100 -1.212 -0.405 -6.166
Start of MODEL 4
1 H1 SER 1 HN SER 1 8.184 1.779 6.000
2 HA SER 1 HA SER 1 8.014 0.267 8.536
3 HB2 SER 1 HB2 SER 1 5.759 1.007 8.850
4 HB3 SER 1 HB1 SER 1 6.836 2.397 8.774
5 HG SER 1 HG SER 1 5.799 1.520 6.365
6 HA PRO 2 HA PRO 2 7.028 -2.253 4.702
7 HB2 PRO 2 HB2 PRO 2 8.117 -4.592 5.795
8 HB3 PRO 2 HB1 PRO 2 9.008 -3.443 4.776
9 HG2 PRO 2 HG2 PRO 2 8.944 -3.677 7.754
10 HG3 PRO 2 HG1 PRO 2 10.320 -3.362 6.681
11 HD2 PRO 2 HD2 PRO 2 9.190 -1.397 8.062
12 HD3 PRO 2 HD1 PRO 2 9.763 -1.111 6.407
13 H GLU 3 HN GLU 3 6.602 -2.939 8.150
14 HA GLU 3 HA GLU 3 4.593 -4.945 7.857
15 HB2 GLU 3 HB2 GLU 3 5.292 -3.048 10.121
16 HB3 GLU 3 HB1 GLU 3 4.099 -4.343 10.262
17 HG2 GLU 3 HG2 GLU 3 5.744 -6.027 9.826
18 HG3 GLU 3 HG1 GLU 3 6.947 -4.818 9.361
19 H GLU 4 HN GLU 4 4.487 -1.414 8.278
20 HA GLU 4 HA GLU 4 1.632 -1.259 8.380
21 HB2 GLU 4 HB2 GLU 4 3.753 0.784 7.717
22 HB3 GLU 4 HB1 GLU 4 2.035 1.165 7.831
23 HG2 GLU 4 HG2 GLU 4 1.978 0.388 10.147
24 HG3 GLU 4 HG1 GLU 4 3.668 -0.102 10.051
25 H ARG 5 HN ARG 5 4.048 -1.052 5.816
26 HA ARG 5 HA ARG 5 2.287 -0.336 3.741
27 HB2 ARG 5 HB2 ARG 5 4.582 -0.080 3.282
28 HB3 ARG 5 HB1 ARG 5 4.964 -1.708 3.829
29 HG2 ARG 5 HG2 ARG 5 3.065 -1.571 1.516
30 HG3 ARG 5 HG1 ARG 5 4.711 -1.029 1.184
31 HD2 ARG 5 HD2 ARG 5 5.620 -3.136 2.038
32 HD3 ARG 5 HD1 ARG 5 4.006 -3.699 2.452
33 HE ARG 5 HE ARG 5 4.174 -2.981 -0.311
34 HH11 ARG 5 HH11 ARG 5 4.170 -4.682 -1.805
35 HH12 ARG 5 HH12 ARG 5 4.522 -6.293 -1.275
36 HH21 ARG 5 HH21 ARG 5 4.975 -5.383 2.040
37 HH22 ARG 5 HH22 ARG 5 4.979 -6.692 0.905
38 H ALA 6 HN ALA 6 3.324 -3.494 5.016
39 HA ALA 6 HA ALA 6 2.174 -5.104 3.060
40 HB1 ALA 6 HB1 ALA 6 2.166 -6.868 4.803
41 HB2 ALA 6 HB2 ALA 6 2.463 -5.632 6.026
42 HB3 ALA 6 HB3 ALA 6 3.681 -5.962 4.794
43 H GLN 7 HN GLN 7 0.762 -3.879 6.090
44 HA GLN 7 HA GLN 7 -1.772 -5.147 5.715
45 HB2 GLN 7 HB2 GLN 7 -0.936 -4.206 7.884
46 HB3 GLN 7 HB1 GLN 7 -1.167 -2.587 7.228
47 HG2 GLN 7 HG2 GLN 7 -3.110 -3.202 8.572
48 HG3 GLN 7 HG1 GLN 7 -3.578 -3.106 6.873
49 HE21 GLN 7 HE21 GLN 7 -5.034 -4.774 6.464
50 HE22 GLN 7 HE22 GLN 7 -4.853 -6.376 7.009
51 H LEU 8 HN LEU 8 -0.582 -1.908 4.901
52 HA LEU 8 HA LEU 8 -3.031 -0.981 3.800
53 HB2 LEU 8 HB2 LEU 8 -0.191 -0.056 3.784
54 HB3 LEU 8 HB1 LEU 8 -1.275 0.644 2.589
55 HG LEU 8 HG LEU 8 -1.083 1.903 4.802
56 HD11 LEU 8 HD11 LEU 8 -3.943 1.044 4.358
57 HD12 LEU 8 HD12 LEU 8 -3.084 1.917 3.091
58 HD13 LEU 8 HD13 LEU 8 -3.299 2.652 4.674
59 HD21 LEU 8 HD21 LEU 8 -1.230 -0.371 6.114
60 HD22 LEU 8 HD22 LEU 8 -2.968 -0.173 5.939
61 HD23 LEU 8 HD23 LEU 8 -2.024 1.050 6.784
62 H CYS 9 HN CYS 9 -0.266 -2.594 2.438
63 HA CYS 9 HA CYS 9 -0.918 -2.312 -0.265
64 HB2 CYS 9 HB2 CYS 9 1.235 -3.261 0.721
65 HB3 CYS 9 HB1 CYS 9 0.348 -4.762 0.972
66 H THR 10 HN THR 10 -1.900 -4.682 2.160
67 HA THR 10 HA THR 10 -3.382 -6.404 0.470
68 HB THR 10 HB THR 10 -3.773 -5.737 3.377
69 HG1 THR 10 HG1 THR 10 -2.707 -8.067 3.143
70 HG21 THR 10 HG21 THR 10 -4.776 -8.067 3.392
71 HG22 THR 10 HG22 THR 10 -4.831 -7.944 1.631
72 HG23 THR 10 HG23 THR 10 -5.744 -6.809 2.625
73 H ALA 11 HN ALA 11 -4.318 -3.501 2.304
74 HA ALA 11 HA ALA 11 -7.073 -3.617 1.738
75 HB1 ALA 11 HB1 ALA 11 -6.341 -2.070 3.396
76 HB2 ALA 11 HB2 ALA 11 -6.927 -1.080 2.057
77 HB3 ALA 11 HB3 ALA 11 -5.196 -1.320 2.287
78 H ALA 12 HN ALA 12 -4.383 -2.077 -0.034
79 HA ALA 12 HA ALA 12 -5.990 -0.971 -2.104
80 HB1 ALA 12 HB1 ALA 12 -3.739 -1.039 -3.380
81 HB2 ALA 12 HB2 ALA 12 -3.063 -1.657 -1.874
82 HB3 ALA 12 HB3 ALA 12 -3.814 -0.067 -1.913
83 H GLU 13 HN GLU 13 -4.184 -4.023 -1.808
84 HA GLU 13 HA GLU 13 -4.755 -4.980 -4.412
85 HB2 GLU 13 HB2 GLU 13 -2.953 -5.894 -3.008
86 HB3 GLU 13 HB1 GLU 13 -4.149 -6.539 -1.870
87 HG2 GLU 13 HG2 GLU 13 -5.092 -7.956 -3.670
88 HG3 GLU 13 HG1 GLU 13 -3.949 -7.270 -4.824
89 H LYS 14 HN LYS 14 -6.331 -5.509 -1.287
90 HA LYS 14 HA LYS 14 -8.319 -7.281 -2.219
91 HB2 LYS 14 HB2 LYS 14 -7.753 -7.073 0.150
92 HB3 LYS 14 HB1 LYS 14 -8.362 -5.418 0.169
93 HG2 LYS 14 HG2 LYS 14 -10.625 -6.256 -0.456
94 HG3 LYS 14 HG1 LYS 14 -9.995 -7.903 -0.495
95 HD2 LYS 14 HD2 LYS 14 -9.413 -7.734 1.893
96 HD3 LYS 14 HD1 LYS 14 -10.055 -6.090 1.928
97 HE2 LYS 14 HE2 LYS 14 -12.278 -6.937 1.281
98 HE3 LYS 14 HE1 LYS 14 -11.642 -8.582 1.236
99 HZ1 LYS 14 HZ1 LYS 14 -12.320 -6.919 3.510
100 HZ2 LYS 14 HZ2 LYS 14 -10.873 -7.797 3.664
101 HZ3 LYS 14 HZ3 LYS 14 -12.334 -8.607 3.357
102 H ALA 15 HN ALA 15 -8.263 -3.763 -1.797
103 HA ALA 15 HA ALA 15 -10.944 -3.282 -2.477
104 HB1 ALA 15 HB1 ALA 15 -10.263 -0.973 -2.823
105 HB2 ALA 15 HB2 ALA 15 -8.572 -1.462 -2.936
106 HB3 ALA 15 HB3 ALA 15 -9.436 -1.619 -1.406
107 H ASP 16 HN ASP 16 -8.047 -3.543 -4.442
108 HA ASP 16 HA ASP 16 -9.144 -2.707 -6.895
109 HB2 ASP 16 HB2 ASP 16 -6.724 -2.970 -6.529
110 HB3 ASP 16 HB1 ASP 16 -6.934 -4.718 -6.401
111 H GLU 17 HN GLU 17 -8.984 -5.913 -5.363
112 HA GLU 17 HA GLU 17 -10.041 -7.386 -7.512
113 HB2 GLU 17 HB2 GLU 17 -8.895 -8.393 -5.552
114 HB3 GLU 17 HB1 GLU 17 -10.272 -7.945 -4.542
115 HG2 GLU 17 HG2 GLU 17 -11.754 -9.311 -5.931
116 HG3 GLU 17 HG1 GLU 17 -10.402 -9.749 -6.974
117 H LEU 18 HN LEU 18 -11.558 -5.683 -4.804
118 HA LEU 18 HA LEU 18 -14.193 -6.582 -5.221
119 HB2 LEU 18 HB2 LEU 18 -13.138 -4.033 -4.005
120 HB3 LEU 18 HB1 LEU 18 -14.840 -4.505 -3.975
121 HG LEU 18 HG LEU 18 -12.570 -6.200 -2.890
122 HD11 LEU 18 HD11 LEU 18 -12.961 -4.059 -1.645
123 HD12 LEU 18 HD12 LEU 18 -13.266 -5.508 -0.690
124 HD13 LEU 18 HD13 LEU 18 -14.615 -4.593 -1.358
125 HD21 LEU 18 HD21 LEU 18 -14.748 -7.186 -1.666
126 HD22 LEU 18 HD22 LEU 18 -14.251 -7.757 -3.253
127 HD23 LEU 18 HD23 LEU 18 -15.546 -6.569 -3.117
128 H GLY 19 HN GLY 19 -12.422 -3.829 -6.526
129 HA2 GLY 19 HA2 GLY 19 -12.902 -3.222 -8.872
130 HA3 GLY 19 HA1 GLY 19 -14.614 -3.409 -8.494
131 H1 SER 1 HN SER 1 -11.908 -1.729 -6.834
132 HA SER 1 HA SER 1 -13.362 0.819 -7.106
133 HB2 SER 1 HB2 SER 1 -12.997 1.348 -4.795
134 HB3 SER 1 HB1 SER 1 -13.935 -0.134 -4.930
135 HG SER 1 HG SER 1 -11.198 -0.464 -4.900
136 HA PRO 2 HA PRO 2 -8.803 0.933 -8.218
137 HB2 PRO 2 HB2 PRO 2 -9.213 2.826 -10.246
138 HB3 PRO 2 HB1 PRO 2 -9.192 1.067 -10.492
139 HG2 PRO 2 HG2 PRO 2 -11.525 2.901 -10.145
140 HG3 PRO 2 HG1 PRO 2 -11.325 1.536 -11.260
141 HD2 PRO 2 HD2 PRO 2 -12.783 1.296 -9.059
142 HD3 PRO 2 HD1 PRO 2 -11.761 -0.049 -9.601
143 H GLU 3 HN GLU 3 -11.178 3.522 -7.779
144 HA GLU 3 HA GLU 3 -9.322 5.620 -7.261
145 HB2 GLU 3 HB2 GLU 3 -12.218 5.205 -6.471
146 HB3 GLU 3 HB1 GLU 3 -11.330 6.701 -6.171
147 HG2 GLU 3 HG2 GLU 3 -10.956 7.042 -8.519
148 HG3 GLU 3 HG1 GLU 3 -11.587 5.437 -8.907
149 H GLU 4 HN GLU 4 -11.026 3.304 -5.170
150 HA GLU 4 HA GLU 4 -9.998 4.380 -2.727
151 HB2 GLU 4 HB2 GLU 4 -11.145 1.679 -3.434
152 HB3 GLU 4 HB1 GLU 4 -10.675 2.137 -1.797
153 HG2 GLU 4 HG2 GLU 4 -12.236 4.019 -1.839
154 HG3 GLU 4 HG1 GLU 4 -12.669 3.651 -3.508
155 H ARG 5 HN ARG 5 -8.958 1.850 -4.961
156 HA ARG 5 HA ARG 5 -6.829 0.877 -3.396
157 HB2 ARG 5 HB2 ARG 5 -7.487 -0.484 -5.198
158 HB3 ARG 5 HB1 ARG 5 -7.451 0.854 -6.341
159 HG2 ARG 5 HG2 ARG 5 -4.822 0.243 -5.031
160 HG3 ARG 5 HG1 ARG 5 -5.440 -1.001 -6.125
161 HD2 ARG 5 HD2 ARG 5 -5.694 0.646 -7.926
162 HD3 ARG 5 HD1 ARG 5 -5.138 1.934 -6.863
163 HE ARG 5 HE ARG 5 -3.233 -0.203 -7.008
164 HH11 ARG 5 HH11 ARG 5 -1.329 0.216 -8.157
165 HH12 ARG 5 HH12 ARG 5 -1.261 1.559 -9.249
166 HH21 ARG 5 HH21 ARG 5 -4.522 2.564 -8.628
167 HH22 ARG 5 HH22 ARG 5 -3.071 2.891 -9.516
168 H ALA 6 HN ALA 6 -7.033 3.482 -5.808
169 HA ALA 6 HA ALA 6 -4.313 4.030 -6.040
170 HB1 ALA 6 HB1 ALA 6 -5.032 6.291 -6.755
171 HB2 ALA 6 HB2 ALA 6 -6.650 5.952 -6.140
172 HB3 ALA 6 HB3 ALA 6 -6.012 5.027 -7.499
173 H GLN 7 HN GLN 7 -6.704 5.406 -3.800
174 HA GLN 7 HA GLN 7 -4.846 7.098 -2.445
175 HB2 GLN 7 HB2 GLN 7 -7.348 7.315 -2.328
176 HB3 GLN 7 HB1 GLN 7 -7.387 5.858 -1.338
177 HG2 GLN 7 HG2 GLN 7 -7.436 7.832 0.105
178 HG3 GLN 7 HG1 GLN 7 -5.909 6.973 0.325
179 HE21 GLN 7 HE21 GLN 7 -4.265 8.489 0.539
180 HE22 GLN 7 HE22 GLN 7 -4.109 9.896 -0.405
181 H LEU 8 HN LEU 8 -5.966 3.788 -1.812
182 HA LEU 8 HA LEU 8 -4.480 3.497 0.601
183 HB2 LEU 8 HB2 LEU 8 -6.022 1.702 -1.224
184 HB3 LEU 8 HB1 LEU 8 -4.869 0.929 -0.144
185 HG LEU 8 HG LEU 8 -7.233 1.155 0.757
186 HD11 LEU 8 HD11 LEU 8 -5.330 2.675 2.540
187 HD12 LEU 8 HD12 LEU 8 -4.995 0.994 2.129
188 HD13 LEU 8 HD13 LEU 8 -6.486 1.417 2.961
189 HD21 LEU 8 HD21 LEU 8 -7.338 3.618 -0.196
190 HD22 LEU 8 HD22 LEU 8 -6.583 4.048 1.334
191 HD23 LEU 8 HD23 LEU 8 -8.148 3.239 1.321
192 H CYS 9 HN CYS 9 -3.812 2.838 -2.746
193 HA CYS 9 HA CYS 9 -1.455 1.359 -2.410
194 HB2 CYS 9 HB2 CYS 9 -2.740 1.704 -4.570
195 HB3 CYS 9 HB1 CYS 9 -2.012 3.307 -4.653
196 H THR 10 HN THR 10 -2.063 4.840 -2.586
197 HA THR 10 HA THR 10 0.636 5.714 -2.568
198 HB THR 10 HB THR 10 -1.835 7.043 -1.484
199 HG1 THR 10 HG1 THR 10 -1.175 8.200 -3.653
200 HG21 THR 10 HG21 THR 10 -0.490 9.132 -1.896
201 HG22 THR 10 HG22 THR 10 0.922 8.090 -2.082
202 HG23 THR 10 HG23 THR 10 0.056 8.137 -0.547
203 H ALA 11 HN ALA 11 -1.638 4.982 0.060
204 HA ALA 11 HA ALA 11 -0.003 5.854 2.180
205 HB1 ALA 11 HB1 ALA 11 -2.290 5.352 2.649
206 HB2 ALA 11 HB2 ALA 11 -1.346 4.135 3.511
207 HB3 ALA 11 HB3 ALA 11 -2.135 3.726 1.989
208 H ALA 12 HN ALA 12 -0.270 2.677 0.578
209 HA ALA 12 HA ALA 12 1.642 1.362 2.220
210 HB1 ALA 12 HB1 ALA 12 1.781 -0.193 0.157
211 HB2 ALA 12 HB2 ALA 12 0.514 0.821 -0.522
212 HB3 ALA 12 HB3 ALA 12 0.228 -0.060 0.976
213 H GLU 13 HN GLU 13 1.871 3.049 -0.901
214 HA GLU 13 HA GLU 13 4.623 2.524 -1.339
215 HB2 GLU 13 HB2 GLU 13 3.090 3.251 -3.122
216 HB3 GLU 13 HB1 GLU 13 2.915 4.832 -2.341
217 HG2 GLU 13 HG2 GLU 13 5.341 5.236 -2.614
218 HG3 GLU 13 HG1 GLU 13 5.541 3.635 -3.326
219 H LYS 14 HN LYS 14 2.917 5.264 0.112
220 HA LYS 14 HA LYS 14 5.207 6.834 0.630
221 HB2 LYS 14 HB2 LYS 14 2.943 7.769 0.610
222 HB3 LYS 14 HB1 LYS 14 2.523 6.822 2.036
223 HG2 LYS 14 HG2 LYS 14 4.307 7.993 3.324
224 HG3 LYS 14 HG1 LYS 14 4.729 8.918 1.882
225 HD2 LYS 14 HD2 LYS 14 2.463 9.884 1.842
226 HD3 LYS 14 HD1 LYS 14 2.048 8.968 3.291
227 HE2 LYS 14 HE2 LYS 14 3.853 10.122 4.532
228 HE3 LYS 14 HE1 LYS 14 4.247 11.047 3.083
229 HZ1 LYS 14 HZ1 LYS 14 2.019 11.335 4.913
230 HZ2 LYS 14 HZ2 LYS 14 1.633 11.497 3.266
231 HZ3 LYS 14 HZ3 LYS 14 2.807 12.504 3.970
232 H ALA 15 HN ALA 15 3.443 4.452 2.569
233 HA ALA 15 HA ALA 15 4.903 4.779 4.950
234 HB1 ALA 15 HB1 ALA 15 3.972 2.635 5.605
235 HB2 ALA 15 HB2 ALA 15 3.589 2.252 3.929
236 HB3 ALA 15 HB3 ALA 15 2.735 3.557 4.753
237 H ASP 16 HN ASP 16 5.429 2.757 2.129
238 HA ASP 16 HA ASP 16 7.555 1.207 3.127
239 HB2 ASP 16 HB2 ASP 16 6.351 0.670 1.039
240 HB3 ASP 16 HB1 ASP 16 7.058 2.095 0.276
241 H GLU 17 HN GLU 17 7.511 4.342 1.446
242 HA GLU 17 HA GLU 17 10.294 4.652 1.198
243 HB2 GLU 17 HB2 GLU 17 8.630 6.025 -0.023
244 HB3 GLU 17 HB1 GLU 17 8.167 6.791 1.499
245 HG2 GLU 17 HG2 GLU 17 10.444 7.631 1.792
246 HG3 GLU 17 HG1 GLU 17 10.951 6.838 0.301
247 H LEU 18 HN LEU 18 8.018 5.508 3.770
248 HA LEU 18 HA LEU 18 9.802 6.973 5.378
249 HB2 LEU 18 HB2 LEU 18 7.355 5.366 6.087
250 HB3 LEU 18 HB1 LEU 18 8.222 6.385 7.239
251 HG LEU 18 HG LEU 18 7.079 7.364 4.604
252 HD11 LEU 18 HD11 LEU 18 5.371 6.618 6.293
253 HD12 LEU 18 HD12 LEU 18 5.279 8.326 5.872
254 HD13 LEU 18 HD13 LEU 18 6.019 7.831 7.391
255 HD21 LEU 18 HD21 LEU 18 7.366 9.607 6.048
256 HD22 LEU 18 HD22 LEU 18 8.696 8.955 5.101
257 HD23 LEU 18 HD23 LEU 18 8.629 8.655 6.837
258 H GLY 19 HN GLY 19 9.046 3.533 5.268
259 HA2 GLY 19 HA2 GLY 19 10.940 1.992 5.656
260 HA3 GLY 19 HA1 GLY 19 11.394 3.010 7.022
261 HB11 B74 100 HB11 0AA 100 1.447 -2.062 -1.191
262 HB12 B74 100 HB12 0AA 100 2.750 -3.127 -1.727
263 HG B74 100 HG 0AA 100 -0.214 -1.188 -2.697
264 HE1 B74 100 HE1 0AA 100 3.122 -3.531 -4.063
265 HE2 B74 100 HE2 0AA 100 0.985 -0.992 -6.816
266 HZ B74 100 HZ 0AA 100 2.856 -2.565 -6.343
267 HB21 B74 100 HB21 0AA 100 -1.720 -0.299 -4.369
268 HB22 B74 100 HB22 0AA 100 -1.322 -0.335 -6.090
Start of MODEL 5
1 H1 SER 1 HN SER 1 8.233 2.614 5.467
2 HA SER 1 HA SER 1 8.242 1.147 8.029
3 HB2 SER 1 HB2 SER 1 5.850 1.578 8.272
4 HB3 SER 1 HB1 SER 1 6.757 3.085 8.267
5 HG SER 1 HG SER 1 4.817 2.939 6.882
6 HA PRO 2 HA PRO 2 7.585 -1.461 4.151
7 HB2 PRO 2 HB2 PRO 2 8.984 -3.654 5.181
8 HB3 PRO 2 HB1 PRO 2 9.697 -2.386 4.160
9 HG2 PRO 2 HG2 PRO 2 9.732 -2.663 7.136
10 HG3 PRO 2 HG1 PRO 2 11.034 -2.170 6.034
11 HD2 PRO 2 HD2 PRO 2 9.703 -0.354 7.465
12 HD3 PRO 2 HD1 PRO 2 10.184 0.001 5.793
13 H GLU 3 HN GLU 3 7.309 -2.237 7.590
14 HA GLU 3 HA GLU 3 5.554 -4.467 7.297
15 HB2 GLU 3 HB2 GLU 3 6.072 -2.542 9.573
16 HB3 GLU 3 HB1 GLU 3 5.030 -3.965 9.711
17 HG2 GLU 3 HG2 GLU 3 6.843 -5.443 9.172
18 HG3 GLU 3 HG1 GLU 3 7.895 -4.089 8.751
19 H GLU 4 HN GLU 4 5.053 -0.984 7.740
20 HA GLU 4 HA GLU 4 2.222 -1.145 7.950
21 HB2 GLU 4 HB2 GLU 4 3.516 0.830 8.679
22 HB3 GLU 4 HB1 GLU 4 3.951 1.153 7.000
23 HG2 GLU 4 HG2 GLU 4 1.619 1.456 6.403
24 HG3 GLU 4 HG1 GLU 4 1.109 1.017 8.033
25 H ARG 5 HN ARG 5 4.471 -0.671 5.273
26 HA ARG 5 HA ARG 5 2.583 -0.253 3.236
27 HB2 ARG 5 HB2 ARG 5 4.809 0.299 2.725
28 HB3 ARG 5 HB1 ARG 5 5.422 -1.251 3.290
29 HG2 ARG 5 HG2 ARG 5 3.471 -1.405 1.024
30 HG3 ARG 5 HG1 ARG 5 5.005 -0.659 0.643
31 HD2 ARG 5 HD2 ARG 5 6.216 -2.618 1.511
32 HD3 ARG 5 HD1 ARG 5 4.695 -3.387 1.931
33 HE ARG 5 HE ARG 5 4.705 -2.673 -0.826
34 HH11 ARG 5 HH11 ARG 5 4.984 -4.354 -2.343
35 HH12 ARG 5 HH12 ARG 5 5.644 -5.871 -1.828
36 HH21 ARG 5 HH21 ARG 5 6.006 -4.897 1.480
37 HH22 ARG 5 HH22 ARG 5 6.222 -6.177 0.334
38 H ALA 6 HN ALA 6 4.072 -3.239 4.487
39 HA ALA 6 HA ALA 6 3.028 -4.991 2.576
40 HB1 ALA 6 HB1 ALA 6 4.702 -5.800 4.067
41 HB2 ALA 6 HB2 ALA 6 3.240 -6.711 4.441
42 HB3 ALA 6 HB3 ALA 6 3.740 -5.382 5.485
43 H GLN 7 HN GLN 7 1.641 -3.910 5.674
44 HA GLN 7 HA GLN 7 -0.736 -5.491 5.455
45 HB2 GLN 7 HB2 GLN 7 -0.150 -2.915 6.953
46 HB3 GLN 7 HB1 GLN 7 -1.623 -3.864 7.155
47 HG2 GLN 7 HG2 GLN 7 1.185 -4.918 7.603
48 HG3 GLN 7 HG1 GLN 7 0.098 -4.386 8.885
49 HE21 GLN 7 HE21 GLN 7 1.191 -7.163 7.503
50 HE22 GLN 7 HE22 GLN 7 -0.181 -8.152 7.700
51 H LEU 8 HN LEU 8 0.064 -2.161 4.501
52 HA LEU 8 HA LEU 8 -2.531 -1.481 3.584
53 HB2 LEU 8 HB2 LEU 8 0.179 -0.358 2.928
54 HB3 LEU 8 HB1 LEU 8 -1.328 0.322 2.319
55 HG LEU 8 HG LEU 8 -0.742 -0.108 5.264
56 HD11 LEU 8 HD11 LEU 8 -0.592 2.424 3.619
57 HD12 LEU 8 HD12 LEU 8 0.801 1.518 4.208
58 HD13 LEU 8 HD13 LEU 8 -0.298 2.293 5.351
59 HD21 LEU 8 HD21 LEU 8 -3.033 1.058 3.691
60 HD22 LEU 8 HD22 LEU 8 -2.633 1.794 5.241
61 HD23 LEU 8 HD23 LEU 8 -3.066 0.091 5.163
62 H CYS 9 HN CYS 9 0.279 -2.918 2.002
63 HA CYS 9 HA CYS 9 -0.603 -2.796 -0.652
64 HB2 CYS 9 HB2 CYS 9 1.486 -4.132 0.841
65 HB3 CYS 9 HB1 CYS 9 0.816 -5.249 -0.334
66 H THR 10 HN THR 10 -1.206 -5.186 1.882
67 HA THR 10 HA THR 10 -2.679 -7.033 0.323
68 HB THR 10 HB THR 10 -2.866 -6.357 3.249
69 HG1 THR 10 HG1 THR 10 -1.382 -8.252 1.776
70 HG21 THR 10 HG21 THR 10 -4.839 -7.563 2.667
71 HG22 THR 10 HG22 THR 10 -3.736 -8.724 3.400
72 HG23 THR 10 HG23 THR 10 -3.931 -8.678 1.647
73 H ALA 11 HN ALA 11 -3.679 -4.219 2.269
74 HA ALA 11 HA ALA 11 -6.450 -4.532 1.841
75 HB1 ALA 11 HB1 ALA 11 -5.020 -1.884 2.120
76 HB2 ALA 11 HB2 ALA 11 -5.310 -2.959 3.487
77 HB3 ALA 11 HB3 ALA 11 -6.672 -2.278 2.598
78 H ALA 12 HN ALA 12 -3.976 -2.706 0.032
79 HA ALA 12 HA ALA 12 -5.763 -1.681 -1.923
80 HB1 ALA 12 HB1 ALA 12 -3.871 -0.853 -3.000
81 HB2 ALA 12 HB2 ALA 12 -2.883 -2.250 -2.567
82 HB3 ALA 12 HB3 ALA 12 -3.271 -1.036 -1.352
83 H GLU 13 HN GLU 13 -3.666 -4.535 -1.846
84 HA GLU 13 HA GLU 13 -4.258 -5.457 -4.451
85 HB2 GLU 13 HB2 GLU 13 -2.295 -6.201 -3.161
86 HB3 GLU 13 HB1 GLU 13 -3.359 -7.024 -2.006
87 HG2 GLU 13 HG2 GLU 13 -4.208 -8.472 -3.808
88 HG3 GLU 13 HG1 GLU 13 -3.229 -7.611 -4.993
89 H LYS 14 HN LYS 14 -5.613 -6.233 -1.284
90 HA LYS 14 HA LYS 14 -7.415 -8.201 -2.178
91 HB2 LYS 14 HB2 LYS 14 -6.706 -7.928 0.181
92 HB3 LYS 14 HB1 LYS 14 -7.589 -6.410 0.261
93 HG2 LYS 14 HG2 LYS 14 -9.025 -8.077 1.229
94 HG3 LYS 14 HG1 LYS 14 -9.684 -7.752 -0.373
95 HD2 LYS 14 HD2 LYS 14 -8.664 -9.759 -1.273
96 HD3 LYS 14 HD1 LYS 14 -7.759 -10.024 0.215
97 HE2 LYS 14 HE2 LYS 14 -9.924 -10.307 1.415
98 HE3 LYS 14 HE1 LYS 14 -10.765 -10.136 -0.128
99 HZ1 LYS 14 HZ1 LYS 14 -9.982 -12.127 -0.887
100 HZ2 LYS 14 HZ2 LYS 14 -10.097 -12.478 0.771
101 HZ3 LYS 14 HZ3 LYS 14 -8.591 -12.091 0.085
102 H ALA 15 HN ALA 15 -7.702 -4.710 -1.711
103 HA ALA 15 HA ALA 15 -10.464 -4.477 -2.154
104 HB1 ALA 15 HB1 ALA 15 -9.919 -2.110 -2.758
105 HB2 ALA 15 HB2 ALA 15 -8.211 -2.534 -2.721
106 HB3 ALA 15 HB3 ALA 15 -9.175 -2.626 -1.247
107 H ASP 16 HN ASP 16 -7.734 -4.506 -4.387
108 HA ASP 16 HA ASP 16 -9.179 -3.891 -6.739
109 HB2 ASP 16 HB2 ASP 16 -6.722 -3.832 -6.602
110 HB3 ASP 16 HB1 ASP 16 -6.689 -5.585 -6.439
111 H GLU 17 HN GLU 17 -8.415 -6.940 -5.122
112 HA GLU 17 HA GLU 17 -9.461 -8.681 -7.078
113 HB2 GLU 17 HB2 GLU 17 -9.139 -8.971 -4.085
114 HB3 GLU 17 HB1 GLU 17 -9.660 -10.289 -5.134
115 HG2 GLU 17 HG2 GLU 17 -7.590 -10.106 -6.435
116 HG3 GLU 17 HG1 GLU 17 -7.074 -8.740 -5.448
117 H LEU 18 HN LEU 18 -10.956 -7.064 -4.305
118 HA LEU 18 HA LEU 18 -13.473 -8.333 -4.461
119 HB2 LEU 18 HB2 LEU 18 -12.666 -5.636 -3.390
120 HB3 LEU 18 HB1 LEU 18 -14.278 -6.323 -3.203
121 HG LEU 18 HG LEU 18 -11.727 -7.683 -2.287
122 HD11 LEU 18 HD11 LEU 18 -12.518 -7.047 -0.012
123 HD12 LEU 18 HD12 LEU 18 -13.794 -6.090 -0.763
124 HD13 LEU 18 HD13 LEU 18 -12.107 -5.652 -1.007
125 HD21 LEU 18 HD21 LEU 18 -13.237 -9.437 -2.449
126 HD22 LEU 18 HD22 LEU 18 -14.645 -8.399 -2.234
127 HD23 LEU 18 HD23 LEU 18 -13.664 -8.856 -0.844
128 H GLY 19 HN GLY 19 -12.196 -5.397 -5.968
129 HA2 GLY 19 HA2 GLY 19 -12.977 -4.987 -8.297
130 HA3 GLY 19 HA1 GLY 19 -14.608 -5.287 -7.706
131 H1 SER 1 HN SER 1 -11.893 -3.326 -6.434
132 HA SER 1 HA SER 1 -13.536 -0.895 -6.711
133 HB2 SER 1 HB2 SER 1 -12.950 -0.220 -4.436
134 HB3 SER 1 HB1 SER 1 -13.861 -1.725 -4.428
135 HG SER 1 HG SER 1 -11.890 -1.627 -3.101
136 HA PRO 2 HA PRO 2 -9.058 -0.589 -8.163
137 HB2 PRO 2 HB2 PRO 2 -9.674 1.136 -10.278
138 HB3 PRO 2 HB1 PRO 2 -9.566 -0.632 -10.411
139 HG2 PRO 2 HG2 PRO 2 -11.977 1.096 -10.069
140 HG3 PRO 2 HG1 PRO 2 -11.751 -0.332 -11.098
141 HD2 PRO 2 HD2 PRO 2 -13.096 -0.504 -8.795
142 HD3 PRO 2 HD1 PRO 2 -12.030 -1.825 -9.315
143 H GLU 3 HN GLU 3 -11.553 1.881 -7.736
144 HA GLU 3 HA GLU 3 -9.790 4.101 -7.438
145 HB2 GLU 3 HB2 GLU 3 -12.620 3.582 -6.498
146 HB3 GLU 3 HB1 GLU 3 -11.798 5.138 -6.321
147 HG2 GLU 3 HG2 GLU 3 -11.519 5.348 -8.697
148 HG3 GLU 3 HG1 GLU 3 -12.082 3.697 -8.966
149 H GLU 4 HN GLU 4 -11.242 1.794 -5.171
150 HA GLU 4 HA GLU 4 -10.241 3.058 -2.829
151 HB2 GLU 4 HB2 GLU 4 -12.090 1.421 -2.784
152 HB3 GLU 4 HB1 GLU 4 -10.966 0.154 -3.282
153 HG2 GLU 4 HG2 GLU 4 -9.648 0.465 -1.269
154 HG3 GLU 4 HG1 GLU 4 -10.657 1.825 -0.776
155 H ARG 5 HN ARG 5 -9.046 0.500 -4.950
156 HA ARG 5 HA ARG 5 -6.737 -0.171 -3.498
157 HB2 ARG 5 HB2 ARG 5 -7.394 -1.679 -5.176
158 HB3 ARG 5 HB1 ARG 5 -7.545 -0.409 -6.387
159 HG2 ARG 5 HG2 ARG 5 -4.809 -0.728 -5.217
160 HG3 ARG 5 HG1 ARG 5 -5.369 -2.070 -6.192
161 HD2 ARG 5 HD2 ARG 5 -5.864 -0.545 -8.065
162 HD3 ARG 5 HD1 ARG 5 -5.327 0.824 -7.105
163 HE ARG 5 HE ARG 5 -3.283 -1.157 -7.230
164 HH11 ARG 5 HH11 ARG 5 -1.488 -0.718 -8.564
165 HH12 ARG 5 HH12 ARG 5 -1.615 0.487 -9.802
166 HH21 ARG 5 HH21 ARG 5 -4.909 1.280 -9.066
167 HH22 ARG 5 HH22 ARG 5 -3.551 1.616 -10.086
168 H ALA 6 HN ALA 6 -7.296 2.246 -6.050
169 HA ALA 6 HA ALA 6 -4.635 3.025 -6.417
170 HB1 ALA 6 HB1 ALA 6 -6.278 3.802 -7.963
171 HB2 ALA 6 HB2 ALA 6 -5.668 5.236 -7.136
172 HB3 ALA 6 HB3 ALA 6 -7.227 4.553 -6.679
173 H GLN 7 HN GLN 7 -7.077 4.259 -4.147
174 HA GLN 7 HA GLN 7 -5.375 6.246 -2.981
175 HB2 GLN 7 HB2 GLN 7 -7.817 4.796 -1.910
176 HB3 GLN 7 HB1 GLN 7 -7.054 6.169 -1.112
177 HG2 GLN 7 HG2 GLN 7 -8.155 6.207 -3.937
178 HG3 GLN 7 HG1 GLN 7 -8.998 6.842 -2.524
179 HE21 GLN 7 HE21 GLN 7 -7.257 7.911 -5.095
180 HE22 GLN 7 HE22 GLN 7 -6.510 9.275 -4.401
181 H LEU 8 HN LEU 8 -6.095 2.862 -2.156
182 HA LEU 8 HA LEU 8 -4.564 2.831 0.238
183 HB2 LEU 8 HB2 LEU 8 -5.493 0.622 -1.580
184 HB3 LEU 8 HB1 LEU 8 -4.633 0.339 -0.068
185 HG LEU 8 HG LEU 8 -7.191 1.953 -0.274
186 HD11 LEU 8 HD11 LEU 8 -6.784 -0.909 0.607
187 HD12 LEU 8 HD12 LEU 8 -7.498 -0.418 -0.926
188 HD13 LEU 8 HD13 LEU 8 -8.314 -0.035 0.590
189 HD21 LEU 8 HD21 LEU 8 -5.379 1.097 1.977
190 HD22 LEU 8 HD22 LEU 8 -7.114 1.149 2.287
191 HD23 LEU 8 HD23 LEU 8 -6.270 2.603 1.769
192 H CYS 9 HN CYS 9 -3.817 2.145 -3.135
193 HA CYS 9 HA CYS 9 -1.297 0.963 -2.801
194 HB2 CYS 9 HB2 CYS 9 -2.768 1.346 -4.951
195 HB3 CYS 9 HB1 CYS 9 -1.835 2.829 -5.095
196 H THR 10 HN THR 10 -2.268 4.353 -3.049
197 HA THR 10 HA THR 10 0.312 5.514 -3.027
198 HB THR 10 HB THR 10 -2.319 6.566 -2.017
199 HG1 THR 10 HG1 THR 10 -0.963 6.753 -4.486
200 HG21 THR 10 HG21 THR 10 -0.617 7.924 -1.062
201 HG22 THR 10 HG22 THR 10 -1.214 8.799 -2.470
202 HG23 THR 10 HG23 THR 10 0.317 7.924 -2.559
203 H ALA 11 HN ALA 11 -1.956 4.696 -0.403
204 HA ALA 11 HA ALA 11 -0.370 5.733 1.688
205 HB1 ALA 11 HB1 ALA 11 -2.167 3.309 1.886
206 HB2 ALA 11 HB2 ALA 11 -2.786 4.960 1.841
207 HB3 ALA 11 HB3 ALA 11 -1.743 4.445 3.167
208 H ALA 12 HN ALA 12 -0.527 2.482 0.226
209 HA ALA 12 HA ALA 12 1.449 1.327 1.907
210 HB1 ALA 12 HB1 ALA 12 1.297 -0.555 0.537
211 HB2 ALA 12 HB2 ALA 12 1.027 0.400 -0.923
212 HB3 ALA 12 HB3 ALA 12 -0.267 0.208 0.255
213 H GLU 13 HN GLU 13 1.586 2.824 -1.299
214 HA GLU 13 HA GLU 13 4.351 2.409 -1.737
215 HB2 GLU 13 HB2 GLU 13 2.751 2.932 -3.538
216 HB3 GLU 13 HB1 GLU 13 2.515 4.555 -2.862
217 HG2 GLU 13 HG2 GLU 13 4.910 5.049 -3.206
218 HG3 GLU 13 HG1 GLU 13 5.177 3.418 -3.814
219 H LYS 14 HN LYS 14 2.519 5.130 -0.431
220 HA LYS 14 HA LYS 14 4.710 6.862 -0.073
221 HB2 LYS 14 HB2 LYS 14 2.342 7.595 -0.114
222 HB3 LYS 14 HB1 LYS 14 2.073 6.779 1.419
223 HG2 LYS 14 HG2 LYS 14 2.440 9.095 1.945
224 HG3 LYS 14 HG1 LYS 14 3.931 8.263 2.383
225 HD2 LYS 14 HD2 LYS 14 5.016 8.992 0.340
226 HD3 LYS 14 HD1 LYS 14 3.502 9.627 -0.294
227 HE2 LYS 14 HE2 LYS 14 3.456 11.255 1.590
228 HE3 LYS 14 HE1 LYS 14 5.024 10.640 2.119
229 HZ1 LYS 14 HZ1 LYS 14 6.085 11.511 0.311
230 HZ2 LYS 14 HZ2 LYS 14 4.868 12.677 0.519
231 HZ3 LYS 14 HZ3 LYS 14 4.703 11.476 -0.673
232 H ALA 15 HN ALA 15 3.148 4.489 2.027
233 HA ALA 15 HA ALA 15 4.532 5.080 4.397
234 HB1 ALA 15 HB1 ALA 15 3.950 2.727 5.029
235 HB2 ALA 15 HB2 ALA 15 3.399 2.462 3.379
236 HB3 ALA 15 HB3 ALA 15 2.576 3.635 4.405
237 H ASP 16 HN ASP 16 5.342 2.975 1.684
238 HA ASP 16 HA ASP 16 7.669 1.820 2.807
239 HB2 ASP 16 HB2 ASP 16 6.561 0.950 0.788
240 HB3 ASP 16 HB1 ASP 16 7.055 2.385 -0.102
241 H GLU 17 HN GLU 17 7.119 4.743 0.895
242 HA GLU 17 HA GLU 17 9.816 5.487 0.549
243 HB2 GLU 17 HB2 GLU 17 7.273 7.119 0.657
244 HB3 GLU 17 HB1 GLU 17 8.844 7.803 0.241
245 HG2 GLU 17 HG2 GLU 17 9.053 6.247 -1.641
246 HG3 GLU 17 HG1 GLU 17 7.518 5.493 -1.207
247 H LEU 18 HN LEU 18 7.481 6.184 3.119
248 HA LEU 18 HA LEU 18 9.072 8.013 4.566
249 HB2 LEU 18 HB2 LEU 18 6.864 6.162 5.445
250 HB3 LEU 18 HB1 LEU 18 7.595 7.380 6.487
251 HG LEU 18 HG LEU 18 6.313 7.979 3.803
252 HD11 LEU 18 HD11 LEU 18 4.471 8.921 5.181
253 HD12 LEU 18 HD12 LEU 18 5.259 8.277 6.620
254 HD13 LEU 18 HD13 LEU 18 4.647 7.179 5.387
255 HD21 LEU 18 HD21 LEU 18 7.693 9.812 4.163
256 HD22 LEU 18 HD22 LEU 18 7.677 9.627 5.916
257 HD23 LEU 18 HD23 LEU 18 6.290 10.333 5.090
258 H GLY 19 HN GLY 19 8.769 4.491 4.721
259 HA2 GLY 19 HA2 GLY 19 10.893 3.277 5.181
260 HA3 GLY 19 HA1 GLY 19 11.145 4.406 6.508
261 HB11 B74 100 HB11 0AA 100 1.904 -5.142 -2.961
262 HB12 B74 100 HB12 0AA 100 0.244 -4.705 -2.544
263 HG B74 100 HG 0AA 100 -0.055 -1.886 -3.108
264 HE1 B74 100 HE1 0AA 100 2.503 -4.635 -5.187
265 HE2 B74 100 HE2 0AA 100 0.139 -1.793 -7.393
266 HZ B74 100 HZ 0AA 100 1.856 -3.591 -7.347
267 HB21 B74 100 HB21 0AA 100 -1.832 -0.790 -4.402
268 HB22 B74 100 HB22 0AA 100 -1.856 -0.887 -6.166
Start of MODEL 6
1 H1 SER 1 HN SER 1 9.209 1.168 6.979
2 HA SER 1 HA SER 1 9.135 -0.716 9.257
3 HB2 SER 1 HB2 SER 1 6.908 1.178 8.471
4 HB3 SER 1 HB1 SER 1 6.793 -0.091 9.688
5 HG SER 1 HG SER 1 8.976 1.431 10.101
6 HA PRO 2 HA PRO 2 8.154 -2.669 5.117
7 HB2 PRO 2 HB2 PRO 2 9.417 -4.911 6.663
8 HB3 PRO 2 HB1 PRO 2 9.664 -4.429 4.972
9 HG2 PRO 2 HG2 PRO 2 11.492 -3.879 6.807
10 HG3 PRO 2 HG1 PRO 2 11.102 -2.700 5.537
11 HD2 PRO 2 HD2 PRO 2 10.281 -2.695 8.430
12 HD3 PRO 2 HD1 PRO 2 10.722 -1.327 7.381
13 H GLU 3 HN GLU 3 7.773 -3.870 8.443
14 HA GLU 3 HA GLU 3 5.724 -5.754 7.903
15 HB2 GLU 3 HB2 GLU 3 6.500 -4.247 10.413
16 HB3 GLU 3 HB1 GLU 3 5.260 -5.506 10.380
17 HG2 GLU 3 HG2 GLU 3 6.830 -7.161 9.670
18 HG3 GLU 3 HG1 GLU 3 8.065 -5.942 9.340
19 H GLU 4 HN GLU 4 5.671 -2.326 8.810
20 HA GLU 4 HA GLU 4 2.857 -2.120 9.074
21 HB2 GLU 4 HB2 GLU 4 4.411 -0.428 9.970
22 HB3 GLU 4 HB1 GLU 4 4.872 0.017 8.326
23 HG2 GLU 4 HG2 GLU 4 2.597 0.706 7.829
24 HG3 GLU 4 HG1 GLU 4 2.046 0.161 9.412
25 H ARG 5 HN ARG 5 5.082 -1.698 6.367
26 HA ARG 5 HA ARG 5 3.193 -0.785 4.492
27 HB2 ARG 5 HB2 ARG 5 5.455 -0.515 3.906
28 HB3 ARG 5 HB1 ARG 5 5.844 -2.193 4.267
29 HG2 ARG 5 HG2 ARG 5 3.786 -1.821 2.134
30 HG3 ARG 5 HG1 ARG 5 5.379 -1.233 1.727
31 HD2 ARG 5 HD2 ARG 5 6.371 -3.408 2.279
32 HD3 ARG 5 HD1 ARG 5 4.804 -4.018 2.772
33 HE ARG 5 HE ARG 5 4.221 -4.255 0.527
34 HH11 ARG 5 HH11 ARG 5 4.712 -4.233 -1.683
35 HH12 ARG 5 HH12 ARG 5 6.120 -3.396 -2.244
36 HH21 ARG 5 HH21 ARG 5 7.069 -2.341 0.922
37 HH22 ARG 5 HH22 ARG 5 7.458 -2.321 -0.766
38 H ALA 6 HN ALA 6 4.314 -4.061 5.305
39 HA ALA 6 HA ALA 6 2.870 -5.423 3.324
40 HB1 ALA 6 HB1 ALA 6 3.803 -6.270 6.070
41 HB2 ALA 6 HB2 ALA 6 4.584 -6.584 4.521
42 HB3 ALA 6 HB3 ALA 6 3.063 -7.383 4.918
43 H GLN 7 HN GLN 7 1.979 -4.514 6.626
44 HA GLN 7 HA GLN 7 -0.530 -5.813 6.655
45 HB2 GLN 7 HB2 GLN 7 0.792 -4.792 8.627
46 HB3 GLN 7 HB1 GLN 7 0.068 -3.258 8.149
47 HG2 GLN 7 HG2 GLN 7 -1.548 -5.760 8.720
48 HG3 GLN 7 HG1 GLN 7 -1.214 -4.516 9.922
49 HE21 GLN 7 HE21 GLN 7 -3.836 -5.336 8.592
50 HE22 GLN 7 HE22 GLN 7 -4.454 -3.883 7.952
51 H LEU 8 HN LEU 8 0.487 -2.594 5.613
52 HA LEU 8 HA LEU 8 -2.219 -1.768 4.999
53 HB2 LEU 8 HB2 LEU 8 0.497 -0.539 4.820
54 HB3 LEU 8 HB1 LEU 8 -0.758 0.116 3.770
55 HG LEU 8 HG LEU 8 -2.222 0.293 5.873
56 HD11 LEU 8 HD11 LEU 8 -0.701 -1.253 7.198
57 HD12 LEU 8 HD12 LEU 8 -1.144 0.242 8.010
58 HD13 LEU 8 HD13 LEU 8 0.447 0.073 7.274
59 HD21 LEU 8 HD21 LEU 8 -1.200 2.235 4.834
60 HD22 LEU 8 HD22 LEU 8 0.326 1.909 5.654
61 HD23 LEU 8 HD23 LEU 8 -1.093 2.384 6.587
62 H CYS 9 HN CYS 9 0.357 -3.396 3.391
63 HA CYS 9 HA CYS 9 -0.237 -2.775 0.717
64 HB2 CYS 9 HB2 CYS 9 1.811 -3.975 1.552
65 HB3 CYS 9 HB1 CYS 9 0.815 -5.417 1.739
66 H THR 10 HN THR 10 -1.418 -5.429 2.789
67 HA THR 10 HA THR 10 -3.034 -6.670 0.820
68 HB THR 10 HB THR 10 -2.356 -7.562 3.133
69 HG1 THR 10 HG1 THR 10 -3.739 -8.742 1.895
70 HG21 THR 10 HG21 THR 10 -4.938 -6.288 4.023
71 HG22 THR 10 HG22 THR 10 -3.404 -5.454 4.230
72 HG23 THR 10 HG23 THR 10 -3.666 -7.009 5.012
73 H ALA 11 HN ALA 11 -3.654 -4.019 3.065
74 HA ALA 11 HA ALA 11 -6.433 -3.818 2.654
75 HB1 ALA 11 HB1 ALA 11 -4.557 -1.498 3.141
76 HB2 ALA 11 HB2 ALA 11 -5.049 -2.620 4.409
77 HB3 ALA 11 HB3 ALA 11 -6.256 -1.624 3.598
78 H ALA 12 HN ALA 12 -3.707 -2.288 0.948
79 HA ALA 12 HA ALA 12 -5.326 -0.801 -0.862
80 HB1 ALA 12 HB1 ALA 12 -2.837 -0.475 -0.273
81 HB2 ALA 12 HB2 ALA 12 -3.310 -0.250 -1.956
82 HB3 ALA 12 HB3 ALA 12 -2.526 -1.747 -1.454
83 H GLU 13 HN GLU 13 -3.651 -3.925 -1.117
84 HA GLU 13 HA GLU 13 -4.420 -4.462 -3.795
85 HB2 GLU 13 HB2 GLU 13 -2.543 -5.609 -2.671
86 HB3 GLU 13 HB1 GLU 13 -3.689 -6.420 -1.597
87 HG2 GLU 13 HG2 GLU 13 -4.767 -7.490 -3.529
88 HG3 GLU 13 HG1 GLU 13 -3.679 -6.641 -4.625
89 H LYS 14 HN LYS 14 -5.819 -5.320 -0.673
90 HA LYS 14 HA LYS 14 -7.890 -6.973 -1.635
91 HB2 LYS 14 HB2 LYS 14 -7.214 -6.912 0.730
92 HB3 LYS 14 HB1 LYS 14 -7.813 -5.262 0.868
93 HG2 LYS 14 HG2 LYS 14 -10.092 -6.037 0.294
94 HG3 LYS 14 HG1 LYS 14 -9.488 -7.685 0.119
95 HD2 LYS 14 HD2 LYS 14 -8.802 -7.681 2.489
96 HD3 LYS 14 HD1 LYS 14 -9.417 -6.037 2.663
97 HE2 LYS 14 HE2 LYS 14 -11.678 -6.811 2.060
98 HE3 LYS 14 HE1 LYS 14 -11.069 -8.456 1.874
99 HZ1 LYS 14 HZ1 LYS 14 -10.182 -7.790 4.321
100 HZ2 LYS 14 HZ2 LYS 14 -11.615 -8.652 4.017
101 HZ3 LYS 14 HZ3 LYS 14 -11.668 -6.973 4.274
102 H ALA 15 HN ALA 15 -7.688 -3.479 -1.093
103 HA ALA 15 HA ALA 15 -10.388 -2.862 -1.530
104 HB1 ALA 15 HB1 ALA 15 -8.030 -1.138 -2.308
105 HB2 ALA 15 HB2 ALA 15 -8.604 -1.307 -0.649
106 HB3 ALA 15 HB3 ALA 15 -9.654 -0.600 -1.876
107 H ASP 16 HN ASP 16 -7.687 -3.219 -3.772
108 HA ASP 16 HA ASP 16 -9.046 -2.397 -6.114
109 HB2 ASP 16 HB2 ASP 16 -6.605 -2.655 -6.001
110 HB3 ASP 16 HB1 ASP 16 -6.791 -4.400 -5.848
111 H GLU 17 HN GLU 17 -8.742 -5.536 -4.522
112 HA GLU 17 HA GLU 17 -9.979 -7.107 -6.511
113 HB2 GLU 17 HB2 GLU 17 -9.779 -7.456 -3.512
114 HB3 GLU 17 HB1 GLU 17 -10.445 -8.681 -4.590
115 HG2 GLU 17 HG2 GLU 17 -8.339 -8.782 -5.831
116 HG3 GLU 17 HG1 GLU 17 -7.666 -7.497 -4.826
117 H LEU 18 HN LEU 18 -11.286 -5.246 -3.806
118 HA LEU 18 HA LEU 18 -13.947 -6.157 -3.957
119 HB2 LEU 18 HB2 LEU 18 -12.777 -3.552 -3.006
120 HB3 LEU 18 HB1 LEU 18 -14.483 -3.962 -2.837
121 HG LEU 18 HG LEU 18 -12.211 -5.675 -1.785
122 HD11 LEU 18 HD11 LEU 18 -12.491 -3.371 -0.714
123 HD12 LEU 18 HD12 LEU 18 -12.590 -4.754 0.369
124 HD13 LEU 18 HD13 LEU 18 -14.061 -3.937 -0.157
125 HD21 LEU 18 HD21 LEU 18 -15.208 -5.885 -1.759
126 HD22 LEU 18 HD22 LEU 18 -14.336 -6.435 -0.331
127 HD23 LEU 18 HD23 LEU 18 -13.995 -7.158 -1.897
128 H GLY 19 HN GLY 19 -12.275 -3.498 -5.577
129 HA2 GLY 19 HA2 GLY 19 -13.019 -3.184 -7.959
130 HA3 GLY 19 HA1 GLY 19 -14.656 -3.110 -7.314
131 H1 SER 1 HN SER 1 -11.700 -1.668 -5.957
132 HA SER 1 HA SER 1 -12.714 1.023 -6.613
133 HB2 SER 1 HB2 SER 1 -11.841 0.124 -3.857
134 HB3 SER 1 HB1 SER 1 -12.261 1.772 -4.317
135 HG SER 1 HG SER 1 -14.177 0.043 -5.092
136 HA PRO 2 HA PRO 2 -8.182 0.290 -7.600
137 HB2 PRO 2 HB2 PRO 2 -9.066 2.238 -9.708
138 HB3 PRO 2 HB1 PRO 2 -8.023 0.809 -9.860
139 HG2 PRO 2 HG2 PRO 2 -10.530 0.746 -10.717
140 HG3 PRO 2 HG1 PRO 2 -9.817 -0.659 -9.897
141 HD2 PRO 2 HD2 PRO 2 -11.769 1.358 -8.827
142 HD3 PRO 2 HD1 PRO 2 -11.662 -0.389 -8.504
143 H GLU 3 HN GLU 3 -10.150 3.252 -7.536
144 HA GLU 3 HA GLU 3 -8.029 5.081 -7.114
145 HB2 GLU 3 HB2 GLU 3 -10.983 5.199 -6.458
146 HB3 GLU 3 HB1 GLU 3 -9.883 6.562 -6.226
147 HG2 GLU 3 HG2 GLU 3 -9.357 6.653 -8.554
148 HG3 GLU 3 HG1 GLU 3 -10.149 5.104 -8.862
149 H GLU 4 HN GLU 4 -10.105 3.254 -4.897
150 HA GLU 4 HA GLU 4 -9.107 4.417 -2.513
151 HB2 GLU 4 HB2 GLU 4 -11.215 3.152 -2.583
152 HB3 GLU 4 HB1 GLU 4 -10.322 1.676 -2.952
153 HG2 GLU 4 HG2 GLU 4 -9.156 1.789 -0.831
154 HG3 GLU 4 HG1 GLU 4 -9.886 3.351 -0.464
155 H ARG 5 HN ARG 5 -8.154 1.612 -4.433
156 HA ARG 5 HA ARG 5 -6.181 0.637 -2.678
157 HB2 ARG 5 HB2 ARG 5 -6.864 -0.827 -4.387
158 HB3 ARG 5 HB1 ARG 5 -6.652 0.390 -5.641
159 HG2 ARG 5 HG2 ARG 5 -4.167 -0.285 -4.128
160 HG3 ARG 5 HG1 ARG 5 -4.817 -1.589 -5.091
161 HD2 ARG 5 HD2 ARG 5 -4.831 -0.168 -7.089
162 HD3 ARG 5 HD1 ARG 5 -4.261 1.195 -6.147
163 HE ARG 5 HE ARG 5 -2.118 0.277 -6.167
164 HH11 ARG 5 HH11 ARG 5 -0.597 -1.245 -6.872
165 HH12 ARG 5 HH12 ARG 5 -1.131 -2.741 -7.563
166 HH21 ARG 5 HH21 ARG 5 -4.501 -1.999 -7.205
167 HH22 ARG 5 HH22 ARG 5 -3.347 -3.169 -7.752
168 H ALA 6 HN ALA 6 -6.010 2.926 -5.392
169 HA ALA 6 HA ALA 6 -3.230 3.293 -5.367
170 HB1 ALA 6 HB1 ALA 6 -5.478 5.132 -6.197
171 HB2 ALA 6 HB2 ALA 6 -4.498 4.094 -7.232
172 HB3 ALA 6 HB3 ALA 6 -3.774 5.504 -6.459
173 H GLN 7 HN GLN 7 -5.807 4.971 -3.619
174 HA GLN 7 HA GLN 7 -4.152 6.923 -2.413
175 HB2 GLN 7 HB2 GLN 7 -6.728 6.854 -2.558
176 HB3 GLN 7 HB1 GLN 7 -6.651 5.801 -1.147
177 HG2 GLN 7 HG2 GLN 7 -5.332 8.529 -1.263
178 HG3 GLN 7 HG1 GLN 7 -6.948 8.254 -0.619
179 HE21 GLN 7 HE21 GLN 7 -4.353 9.080 0.774
180 HE22 GLN 7 HE22 GLN 7 -4.180 7.950 2.036
181 H LEU 8 HN LEU 8 -5.055 3.642 -1.484
182 HA LEU 8 HA LEU 8 -3.700 3.845 1.079
183 HB2 LEU 8 HB2 LEU 8 -5.314 1.778 -0.353
184 HB3 LEU 8 HB1 LEU 8 -4.179 1.207 0.869
185 HG LEU 8 HG LEU 8 -5.235 2.961 2.436
186 HD11 LEU 8 HD11 LEU 8 -6.362 4.159 0.503
187 HD12 LEU 8 HD12 LEU 8 -7.411 3.793 1.868
188 HD13 LEU 8 HD13 LEU 8 -7.475 2.802 0.412
189 HD21 LEU 8 HD21 LEU 8 -5.654 0.581 2.672
190 HD22 LEU 8 HD22 LEU 8 -6.871 0.637 1.397
191 HD23 LEU 8 HD23 LEU 8 -7.156 1.467 2.927
192 H CYS 9 HN CYS 9 -2.926 2.964 -2.158
193 HA CYS 9 HA CYS 9 -0.816 1.160 -1.706
194 HB2 CYS 9 HB2 CYS 9 -1.903 1.692 -3.922
195 HB3 CYS 9 HB1 CYS 9 -0.968 3.186 -3.942
196 H THR 10 HN THR 10 -0.789 4.705 -2.086
197 HA THR 10 HA THR 10 1.987 5.080 -1.804
198 HB THR 10 HB THR 10 0.183 6.772 -2.522
199 HG1 THR 10 HG1 THR 10 2.273 7.437 -2.321
200 HG21 THR 10 HG21 THR 10 0.144 7.446 0.419
201 HG22 THR 10 HG22 THR 10 -1.067 6.385 -0.291
202 HG23 THR 10 HG23 THR 10 -0.915 8.046 -0.858
203 H ALA 11 HN ALA 11 -0.597 4.819 0.590
204 HA ALA 11 HA ALA 11 0.915 5.572 2.845
205 HB1 ALA 11 HB1 ALA 11 -1.268 3.482 2.834
206 HB2 ALA 11 HB2 ALA 11 -1.601 5.210 2.708
207 HB3 ALA 11 HB3 ALA 11 -0.814 4.566 4.149
208 H ALA 12 HN ALA 12 0.385 2.382 1.349
209 HA ALA 12 HA ALA 12 1.948 0.936 3.237
210 HB1 ALA 12 HB1 ALA 12 0.210 0.052 1.545
211 HB2 ALA 12 HB2 ALA 12 1.657 -0.918 1.812
212 HB3 ALA 12 HB3 ALA 12 1.528 0.095 0.374
213 H GLU 13 HN GLU 13 2.657 2.262 0.019
214 HA GLU 13 HA GLU 13 5.342 1.358 -0.095
215 HB2 GLU 13 HB2 GLU 13 4.068 2.041 -2.093
216 HB3 GLU 13 HB1 GLU 13 4.063 3.712 -1.516
217 HG2 GLU 13 HG2 GLU 13 6.520 3.760 -1.590
218 HG3 GLU 13 HG1 GLU 13 6.552 2.073 -2.101
219 H LYS 14 HN LYS 14 3.865 4.375 0.975
220 HA LYS 14 HA LYS 14 6.247 5.800 1.471
221 HB2 LYS 14 HB2 LYS 14 4.038 6.878 1.335
222 HB3 LYS 14 HB1 LYS 14 3.546 6.068 2.820
223 HG2 LYS 14 HG2 LYS 14 5.358 7.206 4.054
224 HG3 LYS 14 HG1 LYS 14 5.891 7.983 2.562
225 HD2 LYS 14 HD2 LYS 14 3.705 9.114 2.374
226 HD3 LYS 14 HD1 LYS 14 3.180 8.343 3.871
227 HE2 LYS 14 HE2 LYS 14 5.002 9.454 5.097
228 HE3 LYS 14 HE1 LYS 14 5.557 10.210 3.603
229 HZ1 LYS 14 HZ1 LYS 14 2.948 10.862 3.644
230 HZ2 LYS 14 HZ2 LYS 14 4.202 11.862 4.208
231 HZ3 LYS 14 HZ3 LYS 14 3.326 10.896 5.298
232 H ALA 15 HN ALA 15 4.316 3.617 3.481
233 HA ALA 15 HA ALA 15 5.658 4.034 5.911
234 HB1 ALA 15 HB1 ALA 15 4.474 1.418 4.962
235 HB2 ALA 15 HB2 ALA 15 3.504 2.760 5.570
236 HB3 ALA 15 HB3 ALA 15 4.667 1.963 6.629
237 H ASP 16 HN ASP 16 6.326 1.855 3.219
238 HA ASP 16 HA ASP 16 8.464 0.440 4.420
239 HB2 ASP 16 HB2 ASP 16 7.355 -0.310 2.361
240 HB3 ASP 16 HB1 ASP 16 8.026 1.066 1.491
241 H GLU 17 HN GLU 17 8.339 3.436 2.552
242 HA GLU 17 HA GLU 17 11.117 3.851 2.294
243 HB2 GLU 17 HB2 GLU 17 8.793 5.786 2.366
244 HB3 GLU 17 HB1 GLU 17 10.449 6.276 2.013
245 HG2 GLU 17 HG2 GLU 17 10.528 4.748 0.104
246 HG3 GLU 17 HG1 GLU 17 8.902 4.170 0.476
247 H LEU 18 HN LEU 18 8.818 4.713 4.833
248 HA LEU 18 HA LEU 18 10.529 6.344 6.366
249 HB2 LEU 18 HB2 LEU 18 8.169 4.641 7.135
250 HB3 LEU 18 HB1 LEU 18 8.991 5.715 8.266
251 HG LEU 18 HG LEU 18 7.825 6.611 5.612
252 HD11 LEU 18 HD11 LEU 18 6.162 5.776 7.364
253 HD12 LEU 18 HD12 LEU 18 5.929 7.423 6.788
254 HD13 LEU 18 HD13 LEU 18 6.684 7.135 8.354
255 HD21 LEU 18 HD21 LEU 18 9.276 7.981 7.858
256 HD22 LEU 18 HD22 LEU 18 7.979 8.867 7.061
257 HD23 LEU 18 HD23 LEU 18 9.348 8.288 6.122
258 H GLY 19 HN GLY 19 9.957 2.859 6.385
259 HA2 GLY 19 HA2 GLY 19 12.060 1.543 6.809
260 HA3 GLY 19 HA1 GLY 19 12.245 2.533 8.252
261 HB11 B74 100 HB11 0AA 100 1.856 -2.602 -0.328
262 HB12 B74 100 HB12 0AA 100 3.174 -3.632 -0.897
263 HG B74 100 HG 0AA 100 0.195 -1.689 -1.868
264 HE1 B74 100 HE1 0AA 100 3.441 -4.150 -3.267
265 HE2 B74 100 HE2 0AA 100 1.523 -1.380 -5.952
266 HZ B74 100 HZ 0AA 100 3.240 -3.130 -5.528
267 HB21 B74 100 HB21 0AA 100 -1.058 -0.417 -3.423
268 HB22 B74 100 HB22 0AA 100 -0.781 -0.574 -5.160
Start of MODEL 7
1 H1 SER 1 HN SER 1 9.065 1.054 6.658
2 HA SER 1 HA SER 1 8.720 -0.558 9.115
3 HB2 SER 1 HB2 SER 1 6.478 0.297 9.336
4 HB3 SER 1 HB1 SER 1 7.605 1.650 9.309
5 HG SER 1 HG SER 1 7.110 1.952 7.130
6 HA PRO 2 HA PRO 2 7.799 -2.869 5.118
7 HB2 PRO 2 HB2 PRO 2 8.851 -5.280 6.039
8 HB3 PRO 2 HB1 PRO 2 9.772 -4.058 5.136
9 HG2 PRO 2 HG2 PRO 2 9.649 -4.531 8.085
10 HG3 PRO 2 HG1 PRO 2 11.050 -4.166 7.058
11 HD2 PRO 2 HD2 PRO 2 9.926 -2.264 8.559
12 HD3 PRO 2 HD1 PRO 2 10.548 -1.882 6.941
13 H GLU 3 HN GLU 3 7.344 -3.754 8.508
14 HA GLU 3 HA GLU 3 5.287 -5.682 8.071
15 HB2 GLU 3 HB2 GLU 3 6.048 -3.999 10.463
16 HB3 GLU 3 HB1 GLU 3 4.800 -5.251 10.504
17 HG2 GLU 3 HG2 GLU 3 6.384 -6.956 9.897
18 HG3 GLU 3 HG1 GLU 3 7.632 -5.751 9.564
19 H GLU 4 HN GLU 4 5.308 -2.193 8.684
20 HA GLU 4 HA GLU 4 2.478 -1.942 8.883
21 HB2 GLU 4 HB2 GLU 4 4.019 -0.221 9.722
22 HB3 GLU 4 HB1 GLU 4 4.541 0.116 8.072
23 HG2 GLU 4 HG2 GLU 4 2.305 0.806 7.454
24 HG3 GLU 4 HG1 GLU 4 1.687 0.356 9.040
25 H ARG 5 HN ARG 5 4.782 -1.693 6.226
26 HA ARG 5 HA ARG 5 2.977 -0.889 4.220
27 HB2 ARG 5 HB2 ARG 5 5.261 -0.663 3.726
28 HB3 ARG 5 HB1 ARG 5 5.640 -2.312 4.225
29 HG2 ARG 5 HG2 ARG 5 3.694 -2.054 1.950
30 HG3 ARG 5 HG1 ARG 5 5.344 -1.554 1.612
31 HD2 ARG 5 HD2 ARG 5 6.218 -3.716 2.358
32 HD3 ARG 5 HD1 ARG 5 4.599 -4.245 2.796
33 HE ARG 5 HE ARG 5 4.133 -4.599 0.533
34 HH11 ARG 5 HH11 ARG 5 4.772 -4.773 -1.642
35 HH12 ARG 5 HH12 ARG 5 6.261 -4.058 -2.160
36 HH21 ARG 5 HH21 ARG 5 7.059 -2.821 0.984
37 HH22 ARG 5 HH22 ARG 5 7.560 -2.951 -0.669
38 H ALA 6 HN ALA 6 3.998 -4.103 5.341
39 HA ALA 6 HA ALA 6 2.674 -5.602 3.390
40 HB1 ALA 6 HB1 ALA 6 4.324 -6.475 5.062
41 HB2 ALA 6 HB2 ALA 6 2.871 -7.464 4.908
42 HB3 ALA 6 HB3 ALA 6 3.055 -6.382 6.286
43 H GLN 7 HN GLN 7 1.515 -4.437 6.551
44 HA GLN 7 HA GLN 7 -1.052 -5.661 6.364
45 HB2 GLN 7 HB2 GLN 7 0.003 -4.729 8.454
46 HB3 GLN 7 HB1 GLN 7 -0.301 -3.110 7.827
47 HG2 GLN 7 HG2 GLN 7 -2.102 -3.725 9.339
48 HG3 GLN 7 HG1 GLN 7 -2.732 -3.663 7.692
49 HE21 GLN 7 HE21 GLN 7 -4.203 -5.357 7.465
50 HE22 GLN 7 HE22 GLN 7 -3.944 -6.947 8.016
51 H LEU 8 HN LEU 8 0.148 -2.433 5.464
52 HA LEU 8 HA LEU 8 -2.353 -1.402 4.628
53 HB2 LEU 8 HB2 LEU 8 0.458 -0.618 3.910
54 HB3 LEU 8 HB1 LEU 8 -0.970 0.274 3.388
55 HG LEU 8 HG LEU 8 -0.321 -0.345 6.282
56 HD11 LEU 8 HD11 LEU 8 0.139 2.143 4.633
57 HD12 LEU 8 HD12 LEU 8 1.369 1.111 5.354
58 HD13 LEU 8 HD13 LEU 8 0.306 2.063 6.385
59 HD21 LEU 8 HD21 LEU 8 -2.535 1.132 4.875
60 HD22 LEU 8 HD22 LEU 8 -1.970 1.769 6.417
61 HD23 LEU 8 HD23 LEU 8 -2.601 0.132 6.321
62 H CYS 9 HN CYS 9 0.190 -3.166 2.962
63 HA CYS 9 HA CYS 9 -0.784 -2.896 0.337
64 HB2 CYS 9 HB2 CYS 9 0.912 -4.954 1.720
65 HB3 CYS 9 HB1 CYS 9 0.446 -5.159 0.031
66 H THR 10 HN THR 10 -1.574 -5.182 2.915
67 HA THR 10 HA THR 10 -3.227 -6.902 1.391
68 HB THR 10 HB THR 10 -3.369 -6.122 4.294
69 HG1 THR 10 HG1 THR 10 -1.968 -7.708 4.626
70 HG21 THR 10 HG21 THR 10 -5.441 -7.146 3.709
71 HG22 THR 10 HG22 THR 10 -4.469 -8.378 4.514
72 HG23 THR 10 HG23 THR 10 -4.625 -8.385 2.756
73 H ALA 11 HN ALA 11 -3.956 -3.967 3.286
74 HA ALA 11 HA ALA 11 -6.738 -3.997 2.806
75 HB1 ALA 11 HB1 ALA 11 -4.935 -1.596 3.227
76 HB2 ALA 11 HB2 ALA 11 -5.661 -2.561 4.513
77 HB3 ALA 11 HB3 ALA 11 -6.688 -1.629 3.423
78 H ALA 12 HN ALA 12 -4.057 -2.430 1.055
79 HA ALA 12 HA ALA 12 -5.689 -1.227 -0.937
80 HB1 ALA 12 HB1 ALA 12 -3.709 -0.526 -1.916
81 HB2 ALA 12 HB2 ALA 12 -2.863 -2.029 -1.539
82 HB3 ALA 12 HB3 ALA 12 -3.152 -0.841 -0.275
83 H GLU 13 HN GLU 13 -3.930 -4.284 -0.780
84 HA GLU 13 HA GLU 13 -4.468 -5.124 -3.424
85 HB2 GLU 13 HB2 GLU 13 -2.704 -6.118 -2.028
86 HB3 GLU 13 HB1 GLU 13 -3.927 -6.779 -0.928
87 HG2 GLU 13 HG2 GLU 13 -4.860 -8.122 -2.771
88 HG3 GLU 13 HG1 GLU 13 -3.711 -7.410 -3.901
89 H LYS 14 HN LYS 14 -6.107 -5.731 -0.347
90 HA LYS 14 HA LYS 14 -8.116 -7.416 -1.385
91 HB2 LYS 14 HB2 LYS 14 -7.606 -7.349 0.988
92 HB3 LYS 14 HB1 LYS 14 -8.097 -5.656 1.067
93 HG2 LYS 14 HG2 LYS 14 -10.386 -6.233 0.517
94 HG3 LYS 14 HG1 LYS 14 -9.928 -7.897 0.152
95 HD2 LYS 14 HD2 LYS 14 -10.930 -7.918 2.329
96 HD3 LYS 14 HD1 LYS 14 -9.197 -8.112 2.573
97 HE2 LYS 14 HE2 LYS 14 -8.962 -5.771 3.174
98 HE3 LYS 14 HE1 LYS 14 -10.645 -5.455 2.753
99 HZ1 LYS 14 HZ1 LYS 14 -10.901 -5.794 4.957
100 HZ2 LYS 14 HZ2 LYS 14 -9.517 -6.770 5.095
101 HZ3 LYS 14 HZ3 LYS 14 -10.963 -7.422 4.486
102 H ALA 15 HN ALA 15 -7.996 -3.917 -0.829
103 HA ALA 15 HA ALA 15 -10.652 -3.359 -1.579
104 HB1 ALA 15 HB1 ALA 15 -8.948 -1.836 -0.401
105 HB2 ALA 15 HB2 ALA 15 -10.008 -1.087 -1.593
106 HB3 ALA 15 HB3 ALA 15 -8.342 -1.477 -2.018
107 H ASP 16 HN ASP 16 -7.674 -3.600 -3.439
108 HA ASP 16 HA ASP 16 -8.654 -2.625 -5.890
109 HB2 ASP 16 HB2 ASP 16 -6.257 -2.970 -5.396
110 HB3 ASP 16 HB1 ASP 16 -6.512 -4.713 -5.443
111 H GLU 17 HN GLU 17 -8.618 -5.893 -4.511
112 HA GLU 17 HA GLU 17 -9.621 -7.236 -6.774
113 HB2 GLU 17 HB2 GLU 17 -8.566 -8.379 -4.856
114 HB3 GLU 17 HB1 GLU 17 -9.942 -7.930 -3.842
115 HG2 GLU 17 HG2 GLU 17 -11.448 -9.192 -5.285
116 HG3 GLU 17 HG1 GLU 17 -10.120 -9.596 -6.370
117 H LEU 18 HN LEU 18 -11.209 -5.648 -4.036
118 HA LEU 18 HA LEU 18 -13.838 -6.483 -4.590
119 HB2 LEU 18 HB2 LEU 18 -12.783 -4.013 -3.235
120 HB3 LEU 18 HB1 LEU 18 -14.492 -4.440 -3.280
121 HG LEU 18 HG LEU 18 -12.306 -6.239 -2.188
122 HD11 LEU 18 HD11 LEU 18 -14.372 -4.723 -0.599
123 HD12 LEU 18 HD12 LEU 18 -12.770 -4.065 -0.920
124 HD13 LEU 18 HD13 LEU 18 -12.943 -5.560 -0.004
125 HD21 LEU 18 HD21 LEU 18 -14.555 -7.188 -1.069
126 HD22 LEU 18 HD22 LEU 18 -14.024 -7.727 -2.653
127 HD23 LEU 18 HD23 LEU 18 -15.281 -6.500 -2.524
128 H GLY 19 HN GLY 19 -11.986 -3.680 -5.703
129 HA2 GLY 19 HA2 GLY 19 -12.450 -3.051 -8.082
130 HA3 GLY 19 HA1 GLY 19 -14.155 -3.067 -7.649
131 H1 SER 1 HN SER 1 -11.257 -1.699 -6.039
132 HA SER 1 HA SER 1 -12.443 0.992 -6.248
133 HB2 SER 1 HB2 SER 1 -11.971 1.440 -3.931
134 HB3 SER 1 HB1 SER 1 -12.972 -0.007 -4.026
135 HG SER 1 HG SER 1 -11.095 -1.248 -3.797
136 HA PRO 2 HA PRO 2 -7.921 0.634 -7.505
137 HB2 PRO 2 HB2 PRO 2 -8.158 2.450 -9.606
138 HB3 PRO 2 HB1 PRO 2 -8.350 0.691 -9.766
139 HG2 PRO 2 HG2 PRO 2 -10.449 2.800 -9.488
140 HG3 PRO 2 HG1 PRO 2 -10.416 1.370 -10.540
141 HD2 PRO 2 HD2 PRO 2 -11.862 1.388 -8.293
142 HD3 PRO 2 HD1 PRO 2 -11.025 -0.086 -8.815
143 H GLU 3 HN GLU 3 -10.032 3.450 -7.165
144 HA GLU 3 HA GLU 3 -7.976 5.369 -6.715
145 HB2 GLU 3 HB2 GLU 3 -10.903 5.279 -5.957
146 HB3 GLU 3 HB1 GLU 3 -9.865 6.685 -5.686
147 HG2 GLU 3 HG2 GLU 3 -9.427 6.918 -8.032
148 HG3 GLU 3 HG1 GLU 3 -10.182 5.360 -8.386
149 H GLU 4 HN GLU 4 -9.883 3.275 -4.585
150 HA GLU 4 HA GLU 4 -8.849 4.356 -2.162
151 HB2 GLU 4 HB2 GLU 4 -10.920 3.038 -2.240
152 HB3 GLU 4 HB1 GLU 4 -9.996 1.614 -2.716
153 HG2 GLU 4 HG2 GLU 4 -8.757 1.667 -0.630
154 HG3 GLU 4 HG1 GLU 4 -9.558 3.161 -0.156
155 H ARG 5 HN ARG 5 -7.908 1.670 -4.250
156 HA ARG 5 HA ARG 5 -5.834 0.651 -2.643
157 HB2 ARG 5 HB2 ARG 5 -6.571 -0.733 -4.386
158 HB3 ARG 5 HB1 ARG 5 -6.481 0.553 -5.589
159 HG2 ARG 5 HG2 ARG 5 -3.891 -0.171 -4.254
160 HG3 ARG 5 HG1 ARG 5 -4.581 -1.394 -5.319
161 HD2 ARG 5 HD2 ARG 5 -4.702 0.208 -7.170
162 HD3 ARG 5 HD1 ARG 5 -4.086 1.487 -6.135
163 HE ARG 5 HE ARG 5 -1.940 0.579 -6.328
164 HH11 ARG 5 HH11 ARG 5 -0.445 -0.834 -7.304
165 HH12 ARG 5 HH12 ARG 5 -1.014 -2.229 -8.159
166 HH21 ARG 5 HH21 ARG 5 -4.364 -1.555 -7.549
167 HH22 ARG 5 HH22 ARG 5 -3.240 -2.637 -8.299
168 H ALA 6 HN ALA 6 -5.874 3.145 -5.171
169 HA ALA 6 HA ALA 6 -3.112 3.565 -5.321
170 HB1 ALA 6 HB1 ALA 6 -4.853 4.499 -6.873
171 HB2 ALA 6 HB2 ALA 6 -3.642 5.672 -6.353
172 HB3 ALA 6 HB3 ALA 6 -5.247 5.684 -5.626
173 H GLN 7 HN GLN 7 -5.552 5.090 -3.233
174 HA GLN 7 HA GLN 7 -3.742 6.869 -1.937
175 HB2 GLN 7 HB2 GLN 7 -6.257 7.037 -1.904
176 HB3 GLN 7 HB1 GLN 7 -6.290 5.650 -0.817
177 HG2 GLN 7 HG2 GLN 7 -6.410 7.692 0.500
178 HG3 GLN 7 HG1 GLN 7 -4.848 6.922 0.782
179 HE21 GLN 7 HE21 GLN 7 -3.308 8.566 0.942
180 HE22 GLN 7 HE22 GLN 7 -3.208 9.903 -0.106
181 H LEU 8 HN LEU 8 -4.871 3.575 -1.161
182 HA LEU 8 HA LEU 8 -3.511 3.404 1.323
183 HB2 LEU 8 HB2 LEU 8 -4.529 1.275 -0.535
184 HB3 LEU 8 HB1 LEU 8 -3.830 0.939 1.048
185 HG LEU 8 HG LEU 8 -6.175 2.805 0.594
186 HD11 LEU 8 HD11 LEU 8 -6.069 -0.094 1.436
187 HD12 LEU 8 HD12 LEU 8 -6.815 0.564 -0.017
188 HD13 LEU 8 HD13 LEU 8 -7.504 0.920 1.563
189 HD21 LEU 8 HD21 LEU 8 -4.666 1.842 3.017
190 HD22 LEU 8 HD22 LEU 8 -6.403 2.097 3.167
191 HD23 LEU 8 HD23 LEU 8 -5.356 3.426 2.690
192 H CYS 9 HN CYS 9 -2.610 2.650 -1.982
193 HA CYS 9 HA CYS 9 -0.208 1.281 -1.459
194 HB2 CYS 9 HB2 CYS 9 -1.127 2.971 -3.780
195 HB3 CYS 9 HB1 CYS 9 0.453 2.190 -3.764
196 H THR 10 HN THR 10 -0.937 4.728 -1.748
197 HA THR 10 HA THR 10 1.718 5.685 -1.664
198 HB THR 10 HB THR 10 -0.824 6.923 -0.638
199 HG1 THR 10 HG1 THR 10 -1.110 7.619 -2.634
200 HG21 THR 10 HG21 THR 10 1.025 8.116 0.294
201 HG22 THR 10 HG22 THR 10 0.421 9.064 -1.065
202 HG23 THR 10 HG23 THR 10 1.884 8.094 -1.246
203 H ALA 11 HN ALA 11 -0.641 5.050 0.935
204 HA ALA 11 HA ALA 11 1.033 5.893 3.046
205 HB1 ALA 11 HB1 ALA 11 -1.122 3.763 3.087
206 HB2 ALA 11 HB2 ALA 11 -1.396 5.494 3.300
207 HB3 ALA 11 HB3 ALA 11 -0.456 4.596 4.492
208 H ALA 12 HN ALA 12 0.512 2.688 1.573
209 HA ALA 12 HA ALA 12 2.334 1.311 3.263
210 HB1 ALA 12 HB1 ALA 12 1.877 -0.552 1.965
211 HB2 ALA 12 HB2 ALA 12 1.830 0.370 0.461
212 HB3 ALA 12 HB3 ALA 12 0.474 0.439 1.580
213 H GLU 13 HN GLU 13 2.645 2.818 0.091
214 HA GLU 13 HA GLU 13 5.317 2.033 -0.388
215 HB2 GLU 13 HB2 GLU 13 3.813 2.803 -2.166
216 HB3 GLU 13 HB1 GLU 13 3.760 4.424 -1.438
217 HG2 GLU 13 HG2 GLU 13 6.191 4.665 -1.770
218 HG3 GLU 13 HG1 GLU 13 6.287 3.028 -2.412
219 H LYS 14 HN LYS 14 3.901 4.957 1.017
220 HA LYS 14 HA LYS 14 6.333 6.326 1.443
221 HB2 LYS 14 HB2 LYS 14 4.192 7.479 1.459
222 HB3 LYS 14 HB1 LYS 14 3.677 6.543 2.862
223 HG2 LYS 14 HG2 LYS 14 5.399 7.546 4.239
224 HG3 LYS 14 HG1 LYS 14 6.149 8.303 2.833
225 HD2 LYS 14 HD2 LYS 14 4.902 10.017 3.951
226 HD3 LYS 14 HD1 LYS 14 3.982 9.590 2.512
227 HE2 LYS 14 HE2 LYS 14 2.465 8.215 3.824
228 HE3 LYS 14 HE1 LYS 14 3.446 8.452 5.271
229 HZ1 LYS 14 HZ1 LYS 14 1.931 10.084 5.590
230 HZ2 LYS 14 HZ2 LYS 14 1.606 10.282 3.934
231 HZ3 LYS 14 HZ3 LYS 14 3.005 10.963 4.617
232 H ALA 15 HN ALA 15 4.416 4.171 3.503
233 HA ALA 15 HA ALA 15 5.998 4.402 5.818
234 HB1 ALA 15 HB1 ALA 15 3.660 3.347 5.525
235 HB2 ALA 15 HB2 ALA 15 4.767 2.582 6.658
236 HB3 ALA 15 HB3 ALA 15 4.530 1.889 5.055
237 H ASP 16 HN ASP 16 6.204 2.268 3.028
238 HA ASP 16 HA ASP 16 8.196 0.535 4.003
239 HB2 ASP 16 HB2 ASP 16 6.857 0.098 1.981
240 HB3 ASP 16 HB1 ASP 16 7.704 1.397 1.146
241 H GLU 17 HN GLU 17 8.417 3.613 2.253
242 HA GLU 17 HA GLU 17 11.211 3.618 1.904
243 HB2 GLU 17 HB2 GLU 17 9.673 5.123 0.690
244 HB3 GLU 17 HB1 GLU 17 9.319 5.967 2.202
245 HG2 GLU 17 HG2 GLU 17 11.665 6.601 2.424
246 HG3 GLU 17 HG1 GLU 17 12.075 5.705 0.963
247 H LEU 18 HN LEU 18 9.126 4.769 4.525
248 HA LEU 18 HA LEU 18 11.105 6.092 6.025
249 HB2 LEU 18 HB2 LEU 18 8.550 4.738 6.858
250 HB3 LEU 18 HB1 LEU 18 9.540 5.698 7.954
251 HG LEU 18 HG LEU 18 8.405 6.720 5.333
252 HD11 LEU 18 HD11 LEU 18 7.476 7.412 8.117
253 HD12 LEU 18 HD12 LEU 18 6.726 6.136 7.163
254 HD13 LEU 18 HD13 LEU 18 6.698 7.799 6.588
255 HD21 LEU 18 HD21 LEU 18 8.925 8.950 6.729
256 HD22 LEU 18 HD22 LEU 18 10.162 8.178 5.750
257 HD23 LEU 18 HD23 LEU 18 10.129 7.907 7.490
258 H GLY 19 HN GLY 19 10.013 2.724 6.032
259 HA2 GLY 19 HA2 GLY 19 11.861 1.076 6.389
260 HA3 GLY 19 HA1 GLY 19 12.303 2.025 7.802
261 HB11 B74 100 HB11 0AA 100 2.305 -4.060 -1.896
262 HB12 B74 100 HB12 0AA 100 0.601 -3.656 -1.670
263 HG B74 100 HG 0AA 100 -0.174 -1.484 -2.563
264 HE1 B74 100 HE1 0AA 100 3.968 -1.925 -1.657
265 HE2 B74 100 HE2 0AA 100 2.718 0.610 -4.904
266 HZ B74 100 HZ 0AA 100 4.510 -0.266 -3.421
267 HB21 B74 100 HB21 0AA 100 -0.297 -0.916 -5.440
268 HB22 B74 100 HB22 0AA 100 0.433 0.689 -5.544
Start of MODEL 8
1 H1 SER 1 HN SER 1 8.361 2.588 5.908
2 HA SER 1 HA SER 1 8.240 1.117 8.464
3 HB2 SER 1 HB2 SER 1 5.744 1.428 8.415
4 HB3 SER 1 HB1 SER 1 6.650 2.896 8.766
5 HG SER 1 HG SER 1 6.519 2.917 6.225
6 HA PRO 2 HA PRO 2 8.099 -1.588 4.655
7 HB2 PRO 2 HB2 PRO 2 9.320 -3.347 6.770
8 HB3 PRO 2 HB1 PRO 2 9.767 -3.165 5.057
9 HG2 PRO 2 HG2 PRO 2 11.253 -2.043 6.906
10 HG3 PRO 2 HG1 PRO 2 10.852 -1.135 5.433
11 HD2 PRO 2 HD2 PRO 2 9.648 -0.877 8.182
12 HD3 PRO 2 HD1 PRO 2 10.104 0.402 7.032
13 H GLU 3 HN GLU 3 7.277 -2.242 8.035
14 HA GLU 3 HA GLU 3 5.577 -4.451 7.523
15 HB2 GLU 3 HB2 GLU 3 6.539 -3.956 9.744
16 HB3 GLU 3 HB1 GLU 3 5.503 -2.526 9.852
17 HG2 GLU 3 HG2 GLU 3 3.508 -3.895 9.693
18 HG3 GLU 3 HG1 GLU 3 4.482 -5.337 9.404
19 H GLU 4 HN GLU 4 4.968 -0.963 7.765
20 HA GLU 4 HA GLU 4 2.148 -1.151 7.621
21 HB2 GLU 4 HB2 GLU 4 4.065 1.045 6.827
22 HB3 GLU 4 HB1 GLU 4 2.311 1.222 6.736
23 HG2 GLU 4 HG2 GLU 4 2.086 0.806 9.108
24 HG3 GLU 4 HG1 GLU 4 3.804 0.434 9.253
25 H ARG 5 HN ARG 5 4.681 -1.012 5.180
26 HA ARG 5 HA ARG 5 3.058 -0.722 2.921
27 HB2 ARG 5 HB2 ARG 5 5.358 -0.432 2.633
28 HB3 ARG 5 HB1 ARG 5 5.755 -1.944 3.430
29 HG2 ARG 5 HG2 ARG 5 4.084 -2.146 0.954
30 HG3 ARG 5 HG1 ARG 5 5.764 -1.658 0.730
31 HD2 ARG 5 HD2 ARG 5 6.427 -3.694 2.133
32 HD3 ARG 5 HD1 ARG 5 4.759 -4.217 2.018
33 HE ARG 5 HE ARG 5 6.698 -4.145 -0.165
34 HH11 ARG 5 HH11 ARG 5 6.063 -5.265 -2.028
35 HH12 ARG 5 HH12 ARG 5 4.432 -5.829 -2.184
36 HH21 ARG 5 HH21 ARG 5 3.429 -4.599 0.901
37 HH22 ARG 5 HH22 ARG 5 2.943 -5.453 -0.524
38 H ALA 6 HN ALA 6 4.143 -3.702 4.585
39 HA ALA 6 HA ALA 6 2.950 -5.486 2.758
40 HB1 ALA 6 HB1 ALA 6 4.611 -6.079 4.558
41 HB2 ALA 6 HB2 ALA 6 3.230 -7.169 4.443
42 HB3 ALA 6 HB3 ALA 6 3.294 -5.958 5.723
43 H GLN 7 HN GLN 7 1.716 -4.060 5.770
44 HA GLN 7 HA GLN 7 -0.836 -5.359 5.601
45 HB2 GLN 7 HB2 GLN 7 0.083 -2.907 7.131
46 HB3 GLN 7 HB1 GLN 7 -1.494 -3.666 7.332
47 HG2 GLN 7 HG2 GLN 7 1.171 -5.054 7.766
48 HG3 GLN 7 HG1 GLN 7 0.135 -4.428 9.049
49 HE21 GLN 7 HE21 GLN 7 0.965 -7.303 7.884
50 HE22 GLN 7 HE22 GLN 7 -0.521 -8.131 7.947
51 H LEU 8 HN LEU 8 0.364 -2.161 4.607
52 HA LEU 8 HA LEU 8 -2.149 -1.121 3.817
53 HB2 LEU 8 HB2 LEU 8 0.669 -0.372 3.082
54 HB3 LEU 8 HB1 LEU 8 -0.743 0.514 2.508
55 HG LEU 8 HG LEU 8 -0.212 -0.018 5.449
56 HD11 LEU 8 HD11 LEU 8 1.615 1.306 4.486
57 HD12 LEU 8 HD12 LEU 8 0.609 2.304 5.536
58 HD13 LEU 8 HD13 LEU 8 0.442 2.419 3.784
59 HD21 LEU 8 HD21 LEU 8 -1.708 2.161 5.496
60 HD22 LEU 8 HD22 LEU 8 -2.462 0.583 5.311
61 HD23 LEU 8 HD23 LEU 8 -2.215 1.609 3.900
62 H CYS 9 HN CYS 9 0.372 -2.892 2.090
63 HA CYS 9 HA CYS 9 -0.733 -2.668 -0.496
64 HB2 CYS 9 HB2 CYS 9 1.153 -4.618 0.794
65 HB3 CYS 9 HB1 CYS 9 0.608 -4.858 -0.865
66 H THR 10 HN THR 10 -1.269 -4.980 2.115
67 HA THR 10 HA THR 10 -2.858 -6.826 0.693
68 HB THR 10 HB THR 10 -2.987 -5.984 3.581
69 HG1 THR 10 HG1 THR 10 -1.158 -6.976 3.643
70 HG21 THR 10 HG21 THR 10 -4.990 -7.170 3.097
71 HG22 THR 10 HG22 THR 10 -3.903 -8.336 3.852
72 HG23 THR 10 HG23 THR 10 -4.130 -8.347 2.102
73 H ALA 11 HN ALA 11 -3.705 -3.873 2.505
74 HA ALA 11 HA ALA 11 -6.497 -4.085 2.130
75 HB1 ALA 11 HB1 ALA 11 -6.485 -1.591 2.467
76 HB2 ALA 11 HB2 ALA 11 -4.722 -1.654 2.460
77 HB3 ALA 11 HB3 ALA 11 -5.630 -2.491 3.721
78 H ALA 12 HN ALA 12 -3.971 -2.500 0.174
79 HA ALA 12 HA ALA 12 -5.720 -1.482 -1.815
80 HB1 ALA 12 HB1 ALA 12 -2.900 -2.296 -2.468
81 HB2 ALA 12 HB2 ALA 12 -3.176 -0.985 -1.326
82 HB3 ALA 12 HB3 ALA 12 -3.796 -0.862 -2.971
83 H GLU 13 HN GLU 13 -3.840 -4.481 -1.590
84 HA GLU 13 HA GLU 13 -4.542 -5.521 -4.125
85 HB2 GLU 13 HB2 GLU 13 -2.626 -6.316 -2.799
86 HB3 GLU 13 HB1 GLU 13 -3.732 -6.968 -1.578
87 HG2 GLU 13 HG2 GLU 13 -4.702 -8.485 -3.255
88 HG3 GLU 13 HG1 GLU 13 -3.675 -7.792 -4.508
89 H LYS 14 HN LYS 14 -5.893 -5.991 -0.899
90 HA LYS 14 HA LYS 14 -7.914 -7.826 -1.644
91 HB2 LYS 14 HB2 LYS 14 -7.154 -7.574 0.661
92 HB3 LYS 14 HB1 LYS 14 -7.767 -5.925 0.714
93 HG2 LYS 14 HG2 LYS 14 -10.063 -6.757 0.315
94 HG3 LYS 14 HG1 LYS 14 -9.455 -8.409 0.223
95 HD2 LYS 14 HD2 LYS 14 -8.945 -6.730 2.675
96 HD3 LYS 14 HD1 LYS 14 -10.481 -7.565 2.474
97 HE2 LYS 14 HE2 LYS 14 -7.763 -8.919 2.381
98 HE3 LYS 14 HE1 LYS 14 -8.837 -8.907 3.775
99 HZ1 LYS 14 HZ1 LYS 14 -9.681 -10.747 2.879
100 HZ2 LYS 14 HZ2 LYS 14 -8.994 -10.451 1.353
101 HZ3 LYS 14 HZ3 LYS 14 -10.464 -9.715 1.784
102 H ALA 15 HN ALA 15 -7.802 -4.298 -1.438
103 HA ALA 15 HA ALA 15 -10.534 -3.799 -1.834
104 HB1 ALA 15 HB1 ALA 15 -8.173 -2.130 -2.732
105 HB2 ALA 15 HB2 ALA 15 -8.912 -2.072 -1.131
106 HB3 ALA 15 HB3 ALA 15 -9.831 -1.560 -2.546
107 H ASP 16 HN ASP 16 -7.903 -4.335 -4.126
108 HA ASP 16 HA ASP 16 -9.355 -3.768 -6.487
109 HB2 ASP 16 HB2 ASP 16 -6.987 -5.571 -5.959
110 HB3 ASP 16 HB1 ASP 16 -7.647 -5.300 -7.572
111 H GLU 17 HN GLU 17 -8.915 -6.720 -4.588
112 HA GLU 17 HA GLU 17 -10.293 -8.469 -6.337
113 HB2 GLU 17 HB2 GLU 17 -9.796 -8.560 -3.356
114 HB3 GLU 17 HB1 GLU 17 -10.566 -9.872 -4.247
115 HG2 GLU 17 HG2 GLU 17 -8.592 -10.084 -5.687
116 HG3 GLU 17 HG1 GLU 17 -7.826 -8.729 -4.858
117 H LEU 18 HN LEU 18 -11.366 -6.455 -3.624
118 HA LEU 18 HA LEU 18 -14.034 -7.375 -3.533
119 HB2 LEU 18 HB2 LEU 18 -12.798 -4.755 -2.708
120 HB3 LEU 18 HB1 LEU 18 -14.478 -5.184 -2.390
121 HG LEU 18 HG LEU 18 -12.100 -6.846 -1.509
122 HD11 LEU 18 HD11 LEU 18 -13.774 -4.809 -0.037
123 HD12 LEU 18 HD12 LEU 18 -12.039 -4.747 -0.337
124 HD13 LEU 18 HD13 LEU 18 -12.700 -5.954 0.764
125 HD21 LEU 18 HD21 LEU 18 -13.870 -8.352 -1.462
126 HD22 LEU 18 HD22 LEU 18 -15.082 -7.096 -1.218
127 HD23 LEU 18 HD23 LEU 18 -14.071 -7.622 0.126
128 H GLY 19 HN GLY 19 -12.489 -4.757 -5.346
129 HA2 GLY 19 HA2 GLY 19 -13.333 -4.339 -7.625
130 HA3 GLY 19 HA1 GLY 19 -14.964 -4.488 -6.977
131 H1 SER 1 HN SER 1 -12.000 -2.646 -6.165
132 HA SER 1 HA SER 1 -13.504 -0.131 -6.368
133 HB2 SER 1 HB2 SER 1 -12.532 0.591 -4.160
134 HB3 SER 1 HB1 SER 1 -13.766 -0.658 -4.036
135 HG SER 1 HG SER 1 -11.630 -2.012 -4.329
136 HA PRO 2 HA PRO 2 -9.263 -0.150 -8.350
137 HB2 PRO 2 HB2 PRO 2 -10.835 1.856 -9.950
138 HB3 PRO 2 HB1 PRO 2 -9.680 0.624 -10.509
139 HG2 PRO 2 HG2 PRO 2 -12.251 0.215 -10.822
140 HG3 PRO 2 HG1 PRO 2 -11.218 -1.109 -10.244
141 HD2 PRO 2 HD2 PRO 2 -13.086 0.645 -8.659
142 HD3 PRO 2 HD1 PRO 2 -12.812 -1.109 -8.529
143 H GLU 3 HN GLU 3 -11.425 2.515 -7.480
144 HA GLU 3 HA GLU 3 -9.427 4.518 -7.363
145 HB2 GLU 3 HB2 GLU 3 -11.843 5.009 -7.516
146 HB3 GLU 3 HB1 GLU 3 -12.054 4.399 -5.870
147 HG2 GLU 3 HG2 GLU 3 -10.549 6.089 -4.996
148 HG3 GLU 3 HG1 GLU 3 -10.162 6.633 -6.629
149 H GLU 4 HN GLU 4 -10.732 2.299 -4.915
150 HA GLU 4 HA GLU 4 -9.349 3.439 -2.727
151 HB2 GLU 4 HB2 GLU 4 -10.351 0.631 -3.229
152 HB3 GLU 4 HB1 GLU 4 -9.609 1.133 -1.708
153 HG2 GLU 4 HG2 GLU 4 -11.299 2.827 -1.367
154 HG3 GLU 4 HG1 GLU 4 -11.994 2.521 -2.959
155 H ARG 5 HN ARG 5 -8.457 1.017 -5.124
156 HA ARG 5 HA ARG 5 -6.034 0.199 -4.002
157 HB2 ARG 5 HB2 ARG 5 -6.865 -1.069 -5.773
158 HB3 ARG 5 HB1 ARG 5 -7.121 0.332 -6.797
159 HG2 ARG 5 HG2 ARG 5 -4.299 -0.195 -5.953
160 HG3 ARG 5 HG1 ARG 5 -5.003 -1.343 -7.093
161 HD2 ARG 5 HD2 ARG 5 -5.677 0.670 -8.529
162 HD3 ARG 5 HD1 ARG 5 -4.676 1.649 -7.476
163 HE ARG 5 HE ARG 5 -3.731 -0.366 -9.374
164 HH11 ARG 5 HH11 ARG 5 -1.502 -0.319 -9.773
165 HH12 ARG 5 HH12 ARG 5 -0.469 0.673 -8.798
166 HH21 ARG 5 HH21 ARG 5 -3.050 1.897 -6.833
167 HH22 ARG 5 HH22 ARG 5 -1.347 1.927 -7.138
168 H ALA 6 HN ALA 6 -6.700 2.896 -6.261
169 HA ALA 6 HA ALA 6 -4.015 3.690 -6.556
170 HB1 ALA 6 HB1 ALA 6 -5.958 4.479 -7.950
171 HB2 ALA 6 HB2 ALA 6 -4.874 5.763 -7.416
172 HB3 ALA 6 HB3 ALA 6 -6.421 5.520 -6.604
173 H GLN 7 HN GLN 7 -6.521 4.743 -4.281
174 HA GLN 7 HA GLN 7 -4.817 6.589 -2.900
175 HB2 GLN 7 HB2 GLN 7 -7.418 5.261 -2.092
176 HB3 GLN 7 HB1 GLN 7 -6.624 6.531 -1.164
177 HG2 GLN 7 HG2 GLN 7 -7.545 6.801 -4.042
178 HG3 GLN 7 HG1 GLN 7 -8.409 7.432 -2.641
179 HE21 GLN 7 HE21 GLN 7 -6.669 8.618 -5.063
180 HE22 GLN 7 HE22 GLN 7 -5.772 9.828 -4.271
181 H LEU 8 HN LEU 8 -5.707 3.185 -2.370
182 HA LEU 8 HA LEU 8 -4.439 2.986 0.171
183 HB2 LEU 8 HB2 LEU 8 -5.321 0.913 -1.821
184 HB3 LEU 8 HB1 LEU 8 -4.594 0.506 -0.269
185 HG LEU 8 HG LEU 8 -7.021 2.308 -0.522
186 HD11 LEU 8 HD11 LEU 8 -7.511 0.078 -1.438
187 HD12 LEU 8 HD12 LEU 8 -8.346 0.331 0.096
188 HD13 LEU 8 HD13 LEU 8 -6.889 -0.660 0.037
189 HD21 LEU 8 HD21 LEU 8 -7.268 1.318 1.912
190 HD22 LEU 8 HD22 LEU 8 -6.173 2.662 1.626
191 HD23 LEU 8 HD23 LEU 8 -5.536 1.025 1.762
192 H CYS 9 HN CYS 9 -3.377 2.385 -3.142
193 HA CYS 9 HA CYS 9 -0.887 1.198 -2.525
194 HB2 CYS 9 HB2 CYS 9 -1.878 2.739 -4.914
195 HB3 CYS 9 HB1 CYS 9 -0.231 2.119 -4.829
196 H THR 10 HN THR 10 -1.886 4.556 -2.905
197 HA THR 10 HA THR 10 0.653 5.760 -2.816
198 HB THR 10 HB THR 10 -1.990 6.760 -1.778
199 HG1 THR 10 HG1 THR 10 -2.433 6.848 -3.809
200 HG21 THR 10 HG21 THR 10 -0.285 8.149 -0.867
201 HG22 THR 10 HG22 THR 10 -0.924 9.008 -2.268
202 HG23 THR 10 HG23 THR 10 0.614 8.151 -2.385
203 H ALA 11 HN ALA 11 -1.610 4.870 -0.214
204 HA ALA 11 HA ALA 11 -0.051 5.893 1.905
205 HB1 ALA 11 HB1 ALA 11 -1.318 4.225 3.304
206 HB2 ALA 11 HB2 ALA 11 -2.030 3.604 1.815
207 HB3 ALA 11 HB3 ALA 11 -2.344 5.265 2.316
208 H ALA 12 HN ALA 12 -0.145 2.674 0.373
209 HA ALA 12 HA ALA 12 1.821 1.495 2.048
210 HB1 ALA 12 HB1 ALA 12 1.441 0.663 -0.819
211 HB2 ALA 12 HB2 ALA 12 0.152 0.397 0.353
212 HB3 ALA 12 HB3 ALA 12 1.735 -0.338 0.604
213 H GLU 13 HN GLU 13 2.003 3.115 -1.095
214 HA GLU 13 HA GLU 13 4.780 2.753 -1.508
215 HB2 GLU 13 HB2 GLU 13 3.190 3.304 -3.300
216 HB3 GLU 13 HB1 GLU 13 2.899 4.893 -2.567
217 HG2 GLU 13 HG2 GLU 13 5.277 5.478 -2.877
218 HG3 GLU 13 HG1 GLU 13 5.600 3.881 -3.546
219 H LYS 14 HN LYS 14 2.896 5.408 -0.133
220 HA LYS 14 HA LYS 14 5.075 7.139 0.384
221 HB2 LYS 14 HB2 LYS 14 2.766 7.926 0.290
222 HB3 LYS 14 HB1 LYS 14 2.352 6.969 1.706
223 HG2 LYS 14 HG2 LYS 14 3.973 8.251 3.061
224 HG3 LYS 14 HG1 LYS 14 4.430 9.191 1.640
225 HD2 LYS 14 HD2 LYS 14 1.553 9.100 2.544
226 HD3 LYS 14 HD1 LYS 14 2.693 10.195 3.320
227 HE2 LYS 14 HE2 LYS 14 2.153 10.116 0.332
228 HE3 LYS 14 HE1 LYS 14 1.461 11.284 1.453
229 HZ1 LYS 14 HZ1 LYS 14 3.269 12.477 0.998
230 HZ2 LYS 14 HZ2 LYS 14 4.115 11.153 0.349
231 HZ3 LYS 14 HZ3 LYS 14 4.089 11.406 2.028
232 H ALA 15 HN ALA 15 3.493 4.600 2.257
233 HA ALA 15 HA ALA 15 4.777 5.048 4.710
234 HB1 ALA 15 HB1 ALA 15 3.865 2.419 3.518
235 HB2 ALA 15 HB2 ALA 15 2.843 3.535 4.424
236 HB3 ALA 15 HB3 ALA 15 4.189 2.724 5.221
237 H ASP 16 HN ASP 16 5.751 3.178 1.875
238 HA ASP 16 HA ASP 16 8.072 2.014 2.996
239 HB2 ASP 16 HB2 ASP 16 7.358 2.735 0.149
240 HB3 ASP 16 HB1 ASP 16 8.844 1.890 0.584
241 H GLU 17 HN GLU 17 7.479 5.078 1.333
242 HA GLU 17 HA GLU 17 10.174 5.948 1.229
243 HB2 GLU 17 HB2 GLU 17 7.557 7.461 1.259
244 HB3 GLU 17 HB1 GLU 17 9.123 8.242 1.030
245 HG2 GLU 17 HG2 GLU 17 9.554 6.849 -0.942
246 HG3 GLU 17 HG1 GLU 17 8.022 6.009 -0.700
247 H LEU 18 HN LEU 18 7.622 6.355 3.656
248 HA LEU 18 HA LEU 18 9.027 8.118 5.354
249 HB2 LEU 18 HB2 LEU 18 6.820 6.147 5.913
250 HB3 LEU 18 HB1 LEU 18 7.435 7.285 7.110
251 HG LEU 18 HG LEU 18 6.351 8.091 4.394
252 HD11 LEU 18 HD11 LEU 18 5.061 8.010 7.125
253 HD12 LEU 18 HD12 LEU 18 4.548 7.153 5.673
254 HD13 LEU 18 HD13 LEU 18 4.397 8.906 5.760
255 HD21 LEU 18 HD21 LEU 18 7.638 9.917 5.037
256 HD22 LEU 18 HD22 LEU 18 7.465 9.579 6.757
257 HD23 LEU 18 HD23 LEU 18 6.139 10.318 5.864
258 H GLY 19 HN GLY 19 8.862 4.587 5.229
259 HA2 GLY 19 HA2 GLY 19 10.930 3.365 5.777
260 HA3 GLY 19 HA1 GLY 19 11.140 4.462 7.137
261 HB11 B74 100 HB11 0AA 100 2.410 -3.695 -2.857
262 HB12 B74 100 HB12 0AA 100 0.681 -3.458 -2.612
263 HG B74 100 HG 0AA 100 -0.339 -1.299 -3.377
264 HE1 B74 100 HE1 0AA 100 3.864 -1.373 -2.801
265 HE2 B74 100 HE2 0AA 100 2.183 0.787 -6.110
266 HZ B74 100 HZ 0AA 100 4.128 0.205 -4.676
267 HB21 B74 100 HB21 0AA 100 -0.582 -1.100 -6.386
268 HB22 B74 100 HB22 0AA 100 -0.112 0.588 -6.624
Start of MODEL 9
1 H1 SER 1 HN SER 1 8.978 1.004 6.807
2 HA SER 1 HA SER 1 8.491 -0.435 9.321
3 HB2 SER 1 HB2 SER 1 6.410 1.287 7.990
4 HB3 SER 1 HB1 SER 1 6.226 0.323 9.453
5 HG SER 1 HG SER 1 8.368 2.066 9.435
6 HA PRO 2 HA PRO 2 7.832 -2.802 5.300
7 HB2 PRO 2 HB2 PRO 2 8.984 -5.141 6.330
8 HB3 PRO 2 HB1 PRO 2 9.859 -3.908 5.397
9 HG2 PRO 2 HG2 PRO 2 9.707 -4.287 8.356
10 HG3 PRO 2 HG1 PRO 2 11.099 -3.854 7.347
11 HD2 PRO 2 HD2 PRO 2 9.815 -2.010 8.784
12 HD3 PRO 2 HD1 PRO 2 10.445 -1.616 7.173
13 H GLU 3 HN GLU 3 7.321 -3.683 8.692
14 HA GLU 3 HA GLU 3 5.391 -5.729 8.222
15 HB2 GLU 3 HB2 GLU 3 5.971 -3.957 10.613
16 HB3 GLU 3 HB1 GLU 3 4.796 -5.274 10.640
17 HG2 GLU 3 HG2 GLU 3 6.481 -6.906 10.171
18 HG3 GLU 3 HG1 GLU 3 7.676 -5.656 9.802
19 H GLU 4 HN GLU 4 5.177 -2.229 8.803
20 HA GLU 4 HA GLU 4 2.328 -2.151 8.851
21 HB2 GLU 4 HB2 GLU 4 3.783 -0.353 9.780
22 HB3 GLU 4 HB1 GLU 4 4.269 0.062 8.136
23 HG2 GLU 4 HG2 GLU 4 2.482 1.553 8.756
24 HG3 GLU 4 HG1 GLU 4 1.821 0.405 7.597
25 H ARG 5 HN ARG 5 4.788 -1.797 6.344
26 HA ARG 5 HA ARG 5 3.091 -1.006 4.253
27 HB2 ARG 5 HB2 ARG 5 5.409 -0.778 3.877
28 HB3 ARG 5 HB1 ARG 5 5.737 -2.443 4.350
29 HG2 ARG 5 HG2 ARG 5 3.892 -2.168 2.016
30 HG3 ARG 5 HG1 ARG 5 5.542 -1.607 1.732
31 HD2 ARG 5 HD2 ARG 5 6.443 -3.750 2.484
32 HD3 ARG 5 HD1 ARG 5 4.822 -4.327 2.867
33 HE ARG 5 HE ARG 5 4.434 -4.649 0.580
34 HH11 ARG 5 HH11 ARG 5 5.150 -4.777 -1.567
35 HH12 ARG 5 HH12 ARG 5 6.647 -4.035 -2.020
36 HH21 ARG 5 HH21 ARG 5 7.317 -2.839 1.166
37 HH22 ARG 5 HH22 ARG 5 7.877 -2.935 -0.471
38 H ALA 6 HN ALA 6 4.069 -4.224 5.408
39 HA ALA 6 HA ALA 6 2.862 -5.730 3.384
40 HB1 ALA 6 HB1 ALA 6 2.968 -7.595 4.951
41 HB2 ALA 6 HB2 ALA 6 3.162 -6.477 6.301
42 HB3 ALA 6 HB3 ALA 6 4.437 -6.625 5.092
43 H GLN 7 HN GLN 7 1.579 -4.590 6.494
44 HA GLN 7 HA GLN 7 -1.001 -5.796 6.199
45 HB2 GLN 7 HB2 GLN 7 -0.061 -3.398 7.802
46 HB3 GLN 7 HB1 GLN 7 -1.668 -4.107 7.946
47 HG2 GLN 7 HG2 GLN 7 0.928 -5.609 8.391
48 HG3 GLN 7 HG1 GLN 7 -0.088 -4.960 9.680
49 HE21 GLN 7 HE21 GLN 7 0.591 -7.835 8.302
50 HE22 GLN 7 HE22 GLN 7 -0.931 -8.588 8.388
51 H LEU 8 HN LEU 8 0.274 -2.596 5.365
52 HA LEU 8 HA LEU 8 -2.177 -1.501 4.461
53 HB2 LEU 8 HB2 LEU 8 0.684 -0.803 3.847
54 HB3 LEU 8 HB1 LEU 8 -0.695 0.114 3.235
55 HG LEU 8 HG LEU 8 -0.244 -0.460 6.176
56 HD11 LEU 8 HD11 LEU 8 0.514 1.889 6.314
57 HD12 LEU 8 HD12 LEU 8 0.425 2.003 4.557
58 HD13 LEU 8 HD13 LEU 8 1.584 0.908 5.311
59 HD21 LEU 8 HD21 LEU 8 -2.502 0.119 6.035
60 HD22 LEU 8 HD22 LEU 8 -2.278 1.104 4.590
61 HD23 LEU 8 HD23 LEU 8 -1.799 1.727 6.170
62 H CYS 9 HN CYS 9 0.393 -3.297 2.867
63 HA CYS 9 HA CYS 9 -0.425 -2.992 0.213
64 HB2 CYS 9 HB2 CYS 9 1.706 -4.120 1.167
65 HB3 CYS 9 HB1 CYS 9 0.705 -5.566 1.309
66 H THR 10 HN THR 10 -1.409 -5.277 2.717
67 HA THR 10 HA THR 10 -3.125 -6.890 1.139
68 HB THR 10 HB THR 10 -3.263 -6.195 4.065
69 HG1 THR 10 HG1 THR 10 -2.269 -8.587 3.004
70 HG21 THR 10 HG21 THR 10 -4.605 -8.305 2.397
71 HG22 THR 10 HG22 THR 10 -5.346 -7.140 3.494
72 HG23 THR 10 HG23 THR 10 -4.399 -8.480 4.141
73 H ALA 11 HN ALA 11 -3.729 -3.952 3.066
74 HA ALA 11 HA ALA 11 -6.515 -3.858 2.635
75 HB1 ALA 11 HB1 ALA 11 -6.395 -1.595 3.395
76 HB2 ALA 11 HB2 ALA 11 -4.708 -1.452 2.906
77 HB3 ALA 11 HB3 ALA 11 -5.142 -2.473 4.275
78 H ALA 12 HN ALA 12 -3.803 -2.424 0.819
79 HA ALA 12 HA ALA 12 -5.418 -1.140 -1.138
80 HB1 ALA 12 HB1 ALA 12 -2.866 -0.854 -0.548
81 HB2 ALA 12 HB2 ALA 12 -3.418 -0.585 -2.197
82 HB3 ALA 12 HB3 ALA 12 -2.641 -2.108 -1.762
83 H GLU 13 HN GLU 13 -3.778 -4.280 -1.028
84 HA GLU 13 HA GLU 13 -4.467 -5.102 -3.646
85 HB2 GLU 13 HB2 GLU 13 -2.672 -6.160 -2.345
86 HB3 GLU 13 HB1 GLU 13 -3.859 -6.786 -1.189
87 HG2 GLU 13 HG2 GLU 13 -4.939 -8.088 -2.988
88 HG3 GLU 13 HG1 GLU 13 -3.825 -7.409 -4.173
89 H LYS 14 HN LYS 14 -5.990 -5.622 -0.498
90 HA LYS 14 HA LYS 14 -8.090 -7.271 -1.410
91 HB2 LYS 14 HB2 LYS 14 -7.453 -7.105 0.934
92 HB3 LYS 14 HB1 LYS 14 -7.986 -5.425 0.986
93 HG2 LYS 14 HG2 LYS 14 -10.301 -6.168 0.374
94 HG3 LYS 14 HG1 LYS 14 -9.740 -7.840 0.371
95 HD2 LYS 14 HD2 LYS 14 -9.440 -6.070 2.793
96 HD3 LYS 14 HD1 LYS 14 -10.911 -6.997 2.502
97 HE2 LYS 14 HE2 LYS 14 -9.461 -9.068 2.329
98 HE3 LYS 14 HE1 LYS 14 -8.101 -8.083 2.868
99 HZ1 LYS 14 HZ1 LYS 14 -8.885 -8.929 4.820
100 HZ2 LYS 14 HZ2 LYS 14 -10.513 -8.874 4.337
101 HZ3 LYS 14 HZ3 LYS 14 -9.700 -7.443 4.763
102 H ALA 15 HN ALA 15 -7.815 -3.765 -0.989
103 HA ALA 15 HA ALA 15 -10.481 -3.112 -1.570
104 HB1 ALA 15 HB1 ALA 15 -8.730 -1.572 -0.603
105 HB2 ALA 15 HB2 ALA 15 -9.692 -0.865 -1.902
106 HB3 ALA 15 HB3 ALA 15 -8.054 -1.432 -2.226
107 H ASP 16 HN ASP 16 -7.687 -3.589 -3.655
108 HA ASP 16 HA ASP 16 -8.836 -2.714 -6.073
109 HB2 ASP 16 HB2 ASP 16 -6.424 -3.151 -5.803
110 HB3 ASP 16 HB1 ASP 16 -6.759 -4.876 -5.643
111 H GLU 17 HN GLU 17 -8.790 -5.920 -4.519
112 HA GLU 17 HA GLU 17 -10.114 -7.304 -6.593
113 HB2 GLU 17 HB2 GLU 17 -8.860 -8.422 -4.774
114 HB3 GLU 17 HB1 GLU 17 -10.086 -7.892 -3.619
115 HG2 GLU 17 HG2 GLU 17 -11.801 -9.135 -4.844
116 HG3 GLU 17 HG1 GLU 17 -10.609 -9.644 -6.037
117 H LEU 18 HN LEU 18 -11.271 -5.586 -3.719
118 HA LEU 18 HA LEU 18 -13.986 -6.305 -3.920
119 HB2 LEU 18 HB2 LEU 18 -12.641 -3.889 -2.727
120 HB3 LEU 18 HB1 LEU 18 -14.371 -4.209 -2.579
121 HG LEU 18 HG LEU 18 -12.219 -6.179 -1.750
122 HD11 LEU 18 HD11 LEU 18 -12.999 -5.472 0.595
123 HD12 LEU 18 HD12 LEU 18 -13.676 -4.050 -0.196
124 HD13 LEU 18 HD13 LEU 18 -11.943 -4.360 -0.273
125 HD21 LEU 18 HD21 LEU 18 -14.147 -7.474 -1.981
126 HD22 LEU 18 HD22 LEU 18 -15.229 -6.131 -1.614
127 HD23 LEU 18 HD23 LEU 18 -14.341 -6.933 -0.317
128 H GLY 19 HN GLY 19 -12.154 -3.626 -5.297
129 HA2 GLY 19 HA2 GLY 19 -12.826 -2.959 -7.599
130 HA3 GLY 19 HA1 GLY 19 -14.490 -2.960 -7.015
131 H1 SER 1 HN SER 1 -11.348 -1.556 -5.974
132 HA SER 1 HA SER 1 -12.541 1.112 -5.991
133 HB2 SER 1 HB2 SER 1 -11.277 -0.050 -3.517
134 HB3 SER 1 HB1 SER 1 -11.880 1.593 -3.727
135 HG SER 1 HG SER 1 -13.652 -0.404 -4.414
136 HA PRO 2 HA PRO 2 -8.103 0.684 -7.486
137 HB2 PRO 2 HB2 PRO 2 -8.497 2.481 -9.599
138 HB3 PRO 2 HB1 PRO 2 -8.668 0.716 -9.728
139 HG2 PRO 2 HG2 PRO 2 -10.775 2.798 -9.337
140 HG3 PRO 2 HG1 PRO 2 -10.799 1.353 -10.364
141 HD2 PRO 2 HD2 PRO 2 -12.090 1.409 -8.034
142 HD3 PRO 2 HD1 PRO 2 -11.271 -0.070 -8.572
143 H GLU 3 HN GLU 3 -10.199 3.508 -7.059
144 HA GLU 3 HA GLU 3 -8.121 5.441 -6.785
145 HB2 GLU 3 HB2 GLU 3 -10.998 5.367 -5.830
146 HB3 GLU 3 HB1 GLU 3 -9.952 6.779 -5.663
147 HG2 GLU 3 HG2 GLU 3 -9.698 6.989 -8.026
148 HG3 GLU 3 HG1 GLU 3 -10.427 5.405 -8.313
149 H GLU 4 HN GLU 4 -9.894 3.396 -4.482
150 HA GLU 4 HA GLU 4 -8.665 4.510 -2.160
151 HB2 GLU 4 HB2 GLU 4 -10.795 3.216 -2.118
152 HB3 GLU 4 HB1 GLU 4 -9.885 1.761 -2.525
153 HG2 GLU 4 HG2 GLU 4 -10.155 1.778 -0.136
154 HG3 GLU 4 HG1 GLU 4 -8.476 2.186 -0.466
155 H ARG 5 HN ARG 5 -7.944 1.799 -4.311
156 HA ARG 5 HA ARG 5 -5.839 0.687 -2.825
157 HB2 ARG 5 HB2 ARG 5 -6.696 -0.616 -4.598
158 HB3 ARG 5 HB1 ARG 5 -6.530 0.698 -5.759
159 HG2 ARG 5 HG2 ARG 5 -3.968 -0.149 -4.471
160 HG3 ARG 5 HG1 ARG 5 -4.721 -1.359 -5.519
161 HD2 ARG 5 HD2 ARG 5 -4.833 0.244 -7.366
162 HD3 ARG 5 HD1 ARG 5 -4.162 1.513 -6.343
163 HE ARG 5 HE ARG 5 -2.048 0.528 -6.571
164 HH11 ARG 5 HH11 ARG 5 -0.625 -0.933 -7.560
165 HH12 ARG 5 HH12 ARG 5 -1.254 -2.306 -8.408
166 HH21 ARG 5 HH21 ARG 5 -4.568 -1.516 -7.758
167 HH22 ARG 5 HH22 ARG 5 -3.489 -2.636 -8.521
168 H ALA 6 HN ALA 6 -5.902 3.247 -5.287
169 HA ALA 6 HA ALA 6 -3.135 3.598 -5.539
170 HB1 ALA 6 HB1 ALA 6 -3.675 5.793 -6.459
171 HB2 ALA 6 HB2 ALA 6 -5.289 5.713 -5.754
172 HB3 ALA 6 HB3 ALA 6 -4.837 4.602 -7.047
173 H GLN 7 HN GLN 7 -5.476 5.129 -3.360
174 HA GLN 7 HA GLN 7 -3.578 6.829 -2.051
175 HB2 GLN 7 HB2 GLN 7 -6.268 5.739 -1.165
176 HB3 GLN 7 HB1 GLN 7 -5.355 6.950 -0.267
177 HG2 GLN 7 HG2 GLN 7 -6.249 7.253 -3.149
178 HG3 GLN 7 HG1 GLN 7 -7.083 7.959 -1.763
179 HE21 GLN 7 HE21 GLN 7 -5.131 8.926 -4.170
180 HE22 GLN 7 HE22 GLN 7 -4.189 10.092 -3.367
181 H LEU 8 HN LEU 8 -4.794 3.567 -1.365
182 HA LEU 8 HA LEU 8 -3.428 3.265 1.106
183 HB2 LEU 8 HB2 LEU 8 -4.540 1.263 -0.853
184 HB3 LEU 8 HB1 LEU 8 -3.803 0.811 0.685
185 HG LEU 8 HG LEU 8 -6.096 2.777 0.449
186 HD11 LEU 8 HD11 LEU 8 -7.515 0.917 1.239
187 HD12 LEU 8 HD12 LEU 8 -6.134 -0.170 1.124
188 HD13 LEU 8 HD13 LEU 8 -6.796 0.566 -0.334
189 HD21 LEU 8 HD21 LEU 8 -5.181 3.188 2.561
190 HD22 LEU 8 HD22 LEU 8 -4.553 1.550 2.734
191 HD23 LEU 8 HD23 LEU 8 -6.273 1.867 2.966
192 H CYS 9 HN CYS 9 -2.592 2.567 -2.233
193 HA CYS 9 HA CYS 9 -0.239 1.110 -1.809
194 HB2 CYS 9 HB2 CYS 9 -1.506 1.590 -4.015
195 HB3 CYS 9 HB1 CYS 9 -0.580 3.090 -4.057
196 H THR 10 HN THR 10 -0.846 4.592 -1.959
197 HA THR 10 HA THR 10 1.853 5.461 -1.810
198 HB THR 10 HB THR 10 -0.663 6.792 -0.828
199 HG1 THR 10 HG1 THR 10 0.737 7.316 -3.212
200 HG21 THR 10 HG21 THR 10 2.137 7.795 -1.274
201 HG22 THR 10 HG22 THR 10 1.151 7.918 0.184
202 HG23 THR 10 HG23 THR 10 0.742 8.875 -1.240
203 H ALA 11 HN ALA 11 -0.583 4.801 0.702
204 HA ALA 11 HA ALA 11 0.997 5.588 2.901
205 HB1 ALA 11 HB1 ALA 11 -0.592 4.440 4.250
206 HB2 ALA 11 HB2 ALA 11 -1.005 3.329 2.944
207 HB3 ALA 11 HB3 ALA 11 -1.501 5.018 2.853
208 H ALA 12 HN ALA 12 0.595 2.426 1.306
209 HA ALA 12 HA ALA 12 2.359 1.009 3.026
210 HB1 ALA 12 HB1 ALA 12 0.606 0.105 1.332
211 HB2 ALA 12 HB2 ALA 12 2.106 -0.788 1.544
212 HB3 ALA 12 HB3 ALA 12 1.896 0.262 0.145
213 H GLU 13 HN GLU 13 2.797 2.632 -0.097
214 HA GLU 13 HA GLU 13 5.519 1.925 -0.451
215 HB2 GLU 13 HB2 GLU 13 4.105 2.720 -2.292
216 HB3 GLU 13 HB1 GLU 13 3.982 4.315 -1.531
217 HG2 GLU 13 HG2 GLU 13 6.440 4.585 -1.710
218 HG3 GLU 13 HG1 GLU 13 6.573 2.977 -2.418
219 H LYS 14 HN LYS 14 3.941 4.759 0.954
220 HA LYS 14 HA LYS 14 6.292 6.213 1.515
221 HB2 LYS 14 HB2 LYS 14 4.086 7.237 1.472
222 HB3 LYS 14 HB1 LYS 14 3.593 6.300 2.881
223 HG2 LYS 14 HG2 LYS 14 5.447 7.373 4.198
224 HG3 LYS 14 HG1 LYS 14 5.862 8.331 2.777
225 HD2 LYS 14 HD2 LYS 14 3.096 8.380 3.973
226 HD3 LYS 14 HD1 LYS 14 4.372 9.447 4.552
227 HE2 LYS 14 HE2 LYS 14 4.669 10.230 2.158
228 HE3 LYS 14 HE1 LYS 14 3.218 9.316 1.751
229 HZ1 LYS 14 HZ1 LYS 14 2.362 11.359 2.211
230 HZ2 LYS 14 HZ2 LYS 14 3.498 11.701 3.427
231 HZ3 LYS 14 HZ3 LYS 14 2.225 10.618 3.730
232 H ALA 15 HN ALA 15 4.403 3.895 3.409
233 HA ALA 15 HA ALA 15 5.809 4.160 5.824
234 HB1 ALA 15 HB1 ALA 15 3.612 2.946 5.458
235 HB2 ALA 15 HB2 ALA 15 4.777 2.090 6.469
236 HB3 ALA 15 HB3 ALA 15 4.549 1.612 4.786
237 H ASP 16 HN ASP 16 6.386 2.159 2.989
238 HA ASP 16 HA ASP 16 8.463 0.568 4.036
239 HB2 ASP 16 HB2 ASP 16 7.328 0.074 1.903
240 HB3 ASP 16 HB1 ASP 16 8.060 1.510 1.186
241 H GLU 17 HN GLU 17 8.521 3.714 2.369
242 HA GLU 17 HA GLU 17 11.327 3.987 2.283
243 HB2 GLU 17 HB2 GLU 17 9.790 5.345 0.913
244 HB3 GLU 17 HB1 GLU 17 9.196 6.140 2.373
245 HG2 GLU 17 HG2 GLU 17 11.440 6.992 2.844
246 HG3 GLU 17 HG1 GLU 17 12.077 6.169 1.422
247 H LEU 18 HN LEU 18 8.891 4.953 4.664
248 HA LEU 18 HA LEU 18 10.587 6.423 6.361
249 HB2 LEU 18 HB2 LEU 18 8.047 4.902 6.901
250 HB3 LEU 18 HB1 LEU 18 8.856 5.898 8.114
251 HG LEU 18 HG LEU 18 8.011 6.921 5.385
252 HD11 LEU 18 HD11 LEU 18 6.237 8.125 6.817
253 HD12 LEU 18 HD12 LEU 18 6.588 6.906 8.041
254 HD13 LEU 18 HD13 LEU 18 5.975 6.418 6.461
255 HD21 LEU 18 HD21 LEU 18 9.607 8.456 6.119
256 HD22 LEU 18 HD22 LEU 18 9.278 8.154 7.825
257 HD23 LEU 18 HD23 LEU 18 8.167 9.136 6.870
258 H GLY 19 HN GLY 19 9.760 2.998 6.264
259 HA2 GLY 19 HA2 GLY 19 11.607 1.441 6.821
260 HA3 GLY 19 HA1 GLY 19 11.932 2.460 8.223
261 HB11 B74 100 HB11 0AA 100 2.071 -2.838 -0.667
262 HB12 B74 100 HB12 0AA 100 3.257 -4.017 -1.237
263 HG B74 100 HG 0AA 100 0.618 -1.649 -2.172
264 HE1 B74 100 HE1 0AA 100 3.599 -4.402 -3.594
265 HE2 B74 100 HE2 0AA 100 1.852 -1.526 -6.286
266 HZ B74 100 HZ 0AA 100 3.473 -3.363 -5.853
267 HB21 B74 100 HB21 0AA 100 -0.751 -0.529 -3.846
268 HB22 B74 100 HB22 0AA 100 -0.314 -0.541 -5.557
Start of MODEL 10
1 H1 SER 1 HN SER 1 8.323 2.770 6.044
2 HA SER 1 HA SER 1 8.088 1.310 8.595
3 HB2 SER 1 HB2 SER 1 5.765 2.674 7.218
4 HB3 SER 1 HB1 SER 1 5.689 1.689 8.676
5 HG SER 1 HG SER 1 7.568 3.563 8.971
6 HA PRO 2 HA PRO 2 7.939 -1.331 4.719
7 HB2 PRO 2 HB2 PRO 2 9.292 -3.116 6.728
8 HB3 PRO 2 HB1 PRO 2 9.680 -2.846 5.015
9 HG2 PRO 2 HG2 PRO 2 11.162 -1.766 6.936
10 HG3 PRO 2 HG1 PRO 2 10.805 -0.864 5.448
11 HD2 PRO 2 HD2 PRO 2 9.629 -0.527 8.189
12 HD3 PRO 2 HD1 PRO 2 10.000 0.705 6.958
13 H GLU 3 HN GLU 3 7.292 -2.054 8.145
14 HA GLU 3 HA GLU 3 5.645 -4.333 7.749
15 HB2 GLU 3 HB2 GLU 3 5.779 -2.284 9.972
16 HB3 GLU 3 HB1 GLU 3 4.764 -3.730 10.040
17 HG2 GLU 3 HG2 GLU 3 6.652 -5.180 9.916
18 HG3 GLU 3 HG1 GLU 3 7.729 -3.851 9.461
19 H GLU 4 HN GLU 4 4.919 -0.863 7.941
20 HA GLU 4 HA GLU 4 2.082 -1.136 7.769
21 HB2 GLU 4 HB2 GLU 4 3.969 1.125 7.125
22 HB3 GLU 4 HB1 GLU 4 2.218 1.272 6.965
23 HG2 GLU 4 HG2 GLU 4 1.907 0.754 9.306
24 HG3 GLU 4 HG1 GLU 4 3.634 0.430 9.509
25 H ARG 5 HN ARG 5 4.669 -0.828 5.371
26 HA ARG 5 HA ARG 5 3.064 -0.477 3.098
27 HB2 ARG 5 HB2 ARG 5 5.391 -0.106 2.853
28 HB3 ARG 5 HB1 ARG 5 5.801 -1.676 3.537
29 HG2 ARG 5 HG2 ARG 5 4.058 -1.826 1.102
30 HG3 ARG 5 HG1 ARG 5 5.644 -1.141 0.813
31 HD2 ARG 5 HD2 ARG 5 6.716 -3.090 1.886
32 HD3 ARG 5 HD1 ARG 5 5.144 -3.785 2.228
33 HE ARG 5 HE ARG 5 5.436 -3.212 -0.564
34 HH11 ARG 5 HH11 ARG 5 5.692 -4.992 -1.946
35 HH12 ARG 5 HH12 ARG 5 6.145 -6.531 -1.294
36 HH21 ARG 5 HH21 ARG 5 6.284 -5.398 1.981
37 HH22 ARG 5 HH22 ARG 5 6.481 -6.761 0.931
38 H ALA 6 HN ALA 6 4.285 -3.449 4.646
39 HA ALA 6 HA ALA 6 3.254 -5.260 2.763
40 HB1 ALA 6 HB1 ALA 6 3.476 -5.812 5.725
41 HB2 ALA 6 HB2 ALA 6 4.894 -5.701 4.683
42 HB3 ALA 6 HB3 ALA 6 3.678 -6.945 4.389
43 H GLN 7 HN GLN 7 1.855 -4.013 5.792
44 HA GLN 7 HA GLN 7 -0.596 -5.477 5.535
45 HB2 GLN 7 HB2 GLN 7 0.103 -2.986 7.114
46 HB3 GLN 7 HB1 GLN 7 -1.415 -3.868 7.271
47 HG2 GLN 7 HG2 GLN 7 1.327 -5.081 7.704
48 HG3 GLN 7 HG1 GLN 7 0.261 -4.531 8.999
49 HE21 GLN 7 HE21 GLN 7 1.213 -7.321 7.565
50 HE22 GLN 7 HE22 GLN 7 -0.219 -8.235 7.705
51 H LEU 8 HN LEU 8 0.384 -2.191 4.669
52 HA LEU 8 HA LEU 8 -2.147 -1.309 3.792
53 HB2 LEU 8 HB2 LEU 8 0.631 -0.378 3.162
54 HB3 LEU 8 HB1 LEU 8 -0.812 0.429 2.564
55 HG LEU 8 HG LEU 8 -0.383 -0.132 5.511
56 HD11 LEU 8 HD11 LEU 8 0.234 2.413 3.992
57 HD12 LEU 8 HD12 LEU 8 1.450 1.298 4.608
58 HD13 LEU 8 HD13 LEU 8 0.404 2.168 5.728
59 HD21 LEU 8 HD21 LEU 8 -2.329 1.499 3.883
60 HD22 LEU 8 HD22 LEU 8 -1.964 1.947 5.545
61 HD23 LEU 8 HD23 LEU 8 -2.642 0.372 5.200
62 H CYS 9 HN CYS 9 0.522 -2.914 2.180
63 HA CYS 9 HA CYS 9 -0.297 -2.628 -0.470
64 HB2 CYS 9 HB2 CYS 9 1.889 -3.612 0.368
65 HB3 CYS 9 HB1 CYS 9 1.013 -5.104 0.662
66 H THR 10 HN THR 10 -1.155 -5.122 1.936
67 HA THR 10 HA THR 10 -2.775 -6.681 0.183
68 HB THR 10 HB THR 10 -3.874 -7.346 2.457
69 HG1 THR 10 HG1 THR 10 -2.205 -5.312 3.132
70 HG21 THR 10 HG21 THR 10 -2.349 -8.847 1.504
71 HG22 THR 10 HG22 THR 10 -1.704 -8.538 3.120
72 HG23 THR 10 HG23 THR 10 -0.985 -7.743 1.717
73 H ALA 11 HN ALA 11 -3.445 -3.843 2.162
74 HA ALA 11 HA ALA 11 -6.263 -3.885 1.966
75 HB1 ALA 11 HB1 ALA 11 -4.774 -2.377 3.415
76 HB2 ALA 11 HB2 ALA 11 -6.191 -1.624 2.684
77 HB3 ALA 11 HB3 ALA 11 -4.595 -1.366 1.981
78 H ALA 12 HN ALA 12 -3.790 -2.446 -0.151
79 HA ALA 12 HA ALA 12 -5.658 -1.282 -1.967
80 HB1 ALA 12 HB1 ALA 12 -3.337 -0.494 -1.806
81 HB2 ALA 12 HB2 ALA 12 -3.702 -1.020 -3.449
82 HB3 ALA 12 HB3 ALA 12 -2.760 -2.059 -2.378
83 H GLU 13 HN GLU 13 -3.697 -4.251 -2.097
84 HA GLU 13 HA GLU 13 -4.693 -5.128 -4.597
85 HB2 GLU 13 HB2 GLU 13 -2.607 -5.986 -3.532
86 HB3 GLU 13 HB1 GLU 13 -3.599 -6.809 -2.323
87 HG2 GLU 13 HG2 GLU 13 -3.031 -8.402 -4.067
88 HG3 GLU 13 HG1 GLU 13 -4.747 -8.044 -4.188
89 H LYS 14 HN LYS 14 -5.658 -5.853 -1.261
90 HA LYS 14 HA LYS 14 -7.667 -7.747 -1.895
91 HB2 LYS 14 HB2 LYS 14 -6.678 -7.415 0.364
92 HB3 LYS 14 HB1 LYS 14 -7.541 -5.886 0.499
93 HG2 LYS 14 HG2 LYS 14 -9.697 -7.134 0.133
94 HG3 LYS 14 HG1 LYS 14 -8.762 -8.632 0.146
95 HD2 LYS 14 HD2 LYS 14 -8.633 -6.667 2.431
96 HD3 LYS 14 HD1 LYS 14 -9.868 -7.922 2.364
97 HE2 LYS 14 HE2 LYS 14 -8.005 -9.615 2.107
98 HE3 LYS 14 HE1 LYS 14 -6.862 -8.314 2.425
99 HZ1 LYS 14 HZ1 LYS 14 -7.309 -9.406 4.454
100 HZ2 LYS 14 HZ2 LYS 14 -8.989 -9.299 4.224
101 HZ3 LYS 14 HZ3 LYS 14 -8.076 -7.895 4.517
102 H ALA 15 HN ALA 15 -7.736 -4.218 -1.468
103 HA ALA 15 HA ALA 15 -10.522 -3.881 -1.623
104 HB1 ALA 15 HB1 ALA 15 -8.244 -2.042 -2.388
105 HB2 ALA 15 HB2 ALA 15 -9.139 -2.056 -0.868
106 HB3 ALA 15 HB3 ALA 15 -9.934 -1.539 -2.356
107 H ASP 16 HN ASP 16 -8.042 -4.021 -4.127
108 HA ASP 16 HA ASP 16 -9.688 -3.337 -6.324
109 HB2 ASP 16 HB2 ASP 16 -7.167 -3.438 -6.326
110 HB3 ASP 16 HB1 ASP 16 -7.306 -5.197 -6.386
111 H GLU 17 HN GLU 17 -8.928 -6.431 -4.774
112 HA GLU 17 HA GLU 17 -10.240 -8.104 -6.643
113 HB2 GLU 17 HB2 GLU 17 -9.629 -8.456 -3.700
114 HB3 GLU 17 HB1 GLU 17 -10.306 -9.729 -4.708
115 HG2 GLU 17 HG2 GLU 17 -8.381 -9.640 -6.201
116 HG3 GLU 17 HG1 GLU 17 -7.712 -8.283 -5.291
117 H LEU 18 HN LEU 18 -11.356 -6.438 -3.725
118 HA LEU 18 HA LEU 18 -13.938 -7.574 -3.620
119 HB2 LEU 18 HB2 LEU 18 -12.890 -4.926 -2.628
120 HB3 LEU 18 HB1 LEU 18 -14.501 -5.540 -2.272
121 HG LEU 18 HG LEU 18 -11.945 -7.052 -1.658
122 HD11 LEU 18 HD11 LEU 18 -13.725 -5.561 0.275
123 HD12 LEU 18 HD12 LEU 18 -12.232 -4.890 -0.377
124 HD13 LEU 18 HD13 LEU 18 -12.184 -6.340 0.624
125 HD21 LEU 18 HD21 LEU 18 -13.596 -8.683 -1.676
126 HD22 LEU 18 HD22 LEU 18 -14.881 -7.562 -1.232
127 HD23 LEU 18 HD23 LEU 18 -13.749 -8.136 -0.018
128 H GLY 19 HN GLY 19 -12.669 -4.706 -5.236
129 HA2 GLY 19 HA2 GLY 19 -13.709 -4.290 -7.480
130 HA3 GLY 19 HA1 GLY 19 -15.266 -4.420 -6.670
131 H1 SER 1 HN SER 1 -12.198 -2.682 -6.006
132 HA SER 1 HA SER 1 -13.634 -0.132 -6.100
133 HB2 SER 1 HB2 SER 1 -12.042 -0.977 -3.670
134 HB3 SER 1 HB1 SER 1 -12.888 0.550 -3.904
135 HG SER 1 HG SER 1 -14.636 -1.341 -4.378
136 HA PRO 2 HA PRO 2 -9.353 -0.284 -8.028
137 HB2 PRO 2 HB2 PRO 2 -10.850 1.624 -9.808
138 HB3 PRO 2 HB1 PRO 2 -9.720 0.321 -10.243
139 HG2 PRO 2 HG2 PRO 2 -12.341 0.024 -10.573
140 HG3 PRO 2 HG1 PRO 2 -11.333 -1.331 -10.020
141 HD2 PRO 2 HD2 PRO 2 -13.214 0.389 -8.439
142 HD3 PRO 2 HD1 PRO 2 -12.846 -1.343 -8.258
143 H GLU 3 HN GLU 3 -11.590 2.401 -7.358
144 HA GLU 3 HA GLU 3 -9.676 4.495 -7.325
145 HB2 GLU 3 HB2 GLU 3 -12.351 4.173 -5.946
146 HB3 GLU 3 HB1 GLU 3 -11.409 5.669 -5.919
147 HG2 GLU 3 HG2 GLU 3 -11.544 5.915 -8.286
148 HG3 GLU 3 HG1 GLU 3 -12.156 4.267 -8.489
149 H GLU 4 HN GLU 4 -10.905 2.342 -4.777
150 HA GLU 4 HA GLU 4 -9.463 3.549 -2.634
151 HB2 GLU 4 HB2 GLU 4 -10.615 0.794 -3.033
152 HB3 GLU 4 HB1 GLU 4 -9.810 1.279 -1.541
153 HG2 GLU 4 HG2 GLU 4 -11.392 3.076 -1.208
154 HG3 GLU 4 HG1 GLU 4 -12.149 2.762 -2.774
155 H ARG 5 HN ARG 5 -8.700 0.973 -4.942
156 HA ARG 5 HA ARG 5 -6.299 0.099 -3.783
157 HB2 ARG 5 HB2 ARG 5 -7.211 -1.233 -5.516
158 HB3 ARG 5 HB1 ARG 5 -7.350 0.137 -6.615
159 HG2 ARG 5 HG2 ARG 5 -4.556 -0.382 -5.660
160 HG3 ARG 5 HG1 ARG 5 -5.244 -1.680 -6.622
161 HD2 ARG 5 HD2 ARG 5 -5.836 -0.075 -8.409
162 HD3 ARG 5 HD1 ARG 5 -5.176 1.241 -7.461
163 HE ARG 5 HE ARG 5 -3.241 -0.836 -7.834
164 HH11 ARG 5 HH11 ARG 5 -1.531 -0.388 -9.256
165 HH12 ARG 5 HH12 ARG 5 -1.663 0.929 -10.371
166 HH21 ARG 5 HH21 ARG 5 -4.837 1.850 -9.320
167 HH22 ARG 5 HH22 ARG 5 -3.534 2.197 -10.408
168 H ALA 6 HN ALA 6 -6.929 2.640 -6.209
169 HA ALA 6 HA ALA 6 -4.258 3.359 -6.670
170 HB1 ALA 6 HB1 ALA 6 -6.571 5.302 -6.695
171 HB2 ALA 6 HB2 ALA 6 -6.354 4.084 -7.952
172 HB3 ALA 6 HB3 ALA 6 -5.123 5.320 -7.700
173 H GLN 7 HN GLN 7 -6.630 4.642 -4.350
174 HA GLN 7 HA GLN 7 -4.816 6.542 -3.203
175 HB2 GLN 7 HB2 GLN 7 -7.395 5.337 -2.166
176 HB3 GLN 7 HB1 GLN 7 -6.532 6.658 -1.378
177 HG2 GLN 7 HG2 GLN 7 -7.549 6.728 -4.232
178 HG3 GLN 7 HG1 GLN 7 -8.368 7.472 -2.857
179 HE21 GLN 7 HE21 GLN 7 -6.543 8.368 -5.402
180 HE22 GLN 7 HE22 GLN 7 -5.652 9.647 -4.713
181 H LEU 8 HN LEU 8 -5.779 3.249 -2.369
182 HA LEU 8 HA LEU 8 -4.371 3.136 0.087
183 HB2 LEU 8 HB2 LEU 8 -5.402 1.011 -1.758
184 HB3 LEU 8 HB1 LEU 8 -4.614 0.645 -0.231
185 HG LEU 8 HG LEU 8 -6.979 2.533 -0.413
186 HD11 LEU 8 HD11 LEU 8 -6.987 -0.431 0.207
187 HD12 LEU 8 HD12 LEU 8 -7.620 0.294 -1.268
188 HD13 LEU 8 HD13 LEU 8 -8.381 0.643 0.284
189 HD21 LEU 8 HD21 LEU 8 -5.468 1.167 1.812
190 HD22 LEU 8 HD22 LEU 8 -7.148 1.643 2.032
191 HD23 LEU 8 HD23 LEU 8 -5.943 2.856 1.660
192 H CYS 9 HN CYS 9 -3.523 2.403 -3.226
193 HA CYS 9 HA CYS 9 -1.138 1.008 -2.796
194 HB2 CYS 9 HB2 CYS 9 -2.335 1.370 -5.010
195 HB3 CYS 9 HB1 CYS 9 -1.609 2.967 -5.049
196 H THR 10 HN THR 10 -1.716 4.505 -3.107
197 HA THR 10 HA THR 10 0.983 5.320 -2.910
198 HB THR 10 HB THR 10 -0.165 7.488 -1.987
199 HG1 THR 10 HG1 THR 10 -2.212 5.697 -2.193
200 HG21 THR 10 HG21 THR 10 0.576 7.471 -4.224
201 HG22 THR 10 HG22 THR 10 -1.131 7.915 -4.317
202 HG23 THR 10 HG23 THR 10 -0.627 6.269 -4.703
203 H ALA 11 HN ALA 11 -1.444 4.577 -0.464
204 HA ALA 11 HA ALA 11 -0.077 5.594 1.778
205 HB1 ALA 11 HB1 ALA 11 -2.483 4.713 1.628
206 HB2 ALA 11 HB2 ALA 11 -1.579 4.308 3.087
207 HB3 ALA 11 HB3 ALA 11 -1.785 3.104 1.814
208 H ALA 12 HN ALA 12 0.028 2.397 0.217
209 HA ALA 12 HA ALA 12 1.849 1.261 2.089
210 HB1 ALA 12 HB1 ALA 12 0.405 -0.110 0.625
211 HB2 ALA 12 HB2 ALA 12 2.106 -0.526 0.421
212 HB3 ALA 12 HB3 ALA 12 1.293 0.474 -0.781
213 H GLU 13 HN GLU 13 2.281 2.639 -1.164
214 HA GLU 13 HA GLU 13 5.092 2.278 -1.238
215 HB2 GLU 13 HB2 GLU 13 3.672 2.680 -3.246
216 HB3 GLU 13 HB1 GLU 13 3.427 4.344 -2.700
217 HG2 GLU 13 HG2 GLU 13 5.234 4.371 -4.298
218 HG3 GLU 13 HG1 GLU 13 5.945 4.630 -2.714
219 H LYS 14 HN LYS 14 3.059 5.034 -0.318
220 HA LYS 14 HA LYS 14 5.171 6.855 0.185
221 HB2 LYS 14 HB2 LYS 14 2.784 7.488 -0.099
222 HB3 LYS 14 HB1 LYS 14 2.424 6.774 1.469
223 HG2 LYS 14 HG2 LYS 14 4.129 8.318 2.501
224 HG3 LYS 14 HG1 LYS 14 4.315 9.070 0.913
225 HD2 LYS 14 HD2 LYS 14 1.621 8.839 2.251
226 HD3 LYS 14 HD1 LYS 14 2.691 10.205 2.559
227 HE2 LYS 14 HE2 LYS 14 2.777 10.585 0.060
228 HE3 LYS 14 HE1 LYS 14 1.524 9.361 -0.107
229 HZ1 LYS 14 HZ1 LYS 14 0.499 11.478 -0.023
230 HZ2 LYS 14 HZ2 LYS 14 1.335 11.899 1.394
231 HZ3 LYS 14 HZ3 LYS 14 0.154 10.679 1.433
232 H ALA 15 HN ALA 15 3.455 4.520 2.241
233 HA ALA 15 HA ALA 15 4.613 5.260 4.694
234 HB1 ALA 15 HB1 ALA 15 3.553 2.607 3.700
235 HB2 ALA 15 HB2 ALA 15 2.699 3.797 4.683
236 HB3 ALA 15 HB3 ALA 15 4.048 2.890 5.369
237 H ASP 16 HN ASP 16 5.675 3.022 2.182
238 HA ASP 16 HA ASP 16 7.894 1.936 3.562
239 HB2 ASP 16 HB2 ASP 16 6.868 1.043 1.432
240 HB3 ASP 16 HB1 ASP 16 7.685 2.353 0.576
241 H GLU 17 HN GLU 17 7.532 4.774 1.469
242 HA GLU 17 HA GLU 17 10.269 5.479 1.337
243 HB2 GLU 17 HB2 GLU 17 7.747 7.137 1.101
244 HB3 GLU 17 HB1 GLU 17 9.359 7.771 0.791
245 HG2 GLU 17 HG2 GLU 17 9.724 6.127 -0.969
246 HG3 GLU 17 HG1 GLU 17 8.166 5.374 -0.619
247 H LEU 18 HN LEU 18 7.692 6.303 3.622
248 HA LEU 18 HA LEU 18 9.134 8.202 5.130
249 HB2 LEU 18 HB2 LEU 18 6.843 6.391 5.878
250 HB3 LEU 18 HB1 LEU 18 7.469 7.657 6.928
251 HG LEU 18 HG LEU 18 6.480 8.138 4.102
252 HD11 LEU 18 HD11 LEU 18 5.083 8.749 6.712
253 HD12 LEU 18 HD12 LEU 18 4.693 7.368 5.692
254 HD13 LEU 18 HD13 LEU 18 4.450 9.005 5.088
255 HD21 LEU 18 HD21 LEU 18 7.853 9.958 4.574
256 HD22 LEU 18 HD22 LEU 18 7.558 9.882 6.309
257 HD23 LEU 18 HD23 LEU 18 6.336 10.539 5.232
258 H GLY 19 HN GLY 19 8.825 4.706 5.404
259 HA2 GLY 19 HA2 GLY 19 10.948 3.591 6.134
260 HA3 GLY 19 HA1 GLY 19 10.965 4.729 7.476
261 HB11 B74 100 HB11 0AA 100 1.944 -2.367 -1.544
262 HB12 B74 100 HB12 0AA 100 3.249 -3.420 -2.106
263 HG B74 100 HG 0AA 100 0.155 -1.622 -3.042
264 HE1 B74 100 HE1 0AA 100 3.557 -3.860 -4.452
265 HE2 B74 100 HE2 0AA 100 1.362 -1.331 -7.167
266 HZ B74 100 HZ 0AA 100 3.241 -2.904 -6.728
267 HB21 B74 100 HB21 0AA 100 -1.295 -0.631 -4.665
268 HB22 B74 100 HB22 0AA 100 -0.939 -0.679 -6.396
Start of MODEL 11
1 H1 SER 1 HN SER 1 8.153 2.643 5.990
2 HA SER 1 HA SER 1 7.992 1.265 8.607
3 HB2 SER 1 HB2 SER 1 5.571 1.659 8.579
4 HB3 SER 1 HB1 SER 1 6.476 3.167 8.620
5 HG SER 1 HG SER 1 6.231 3.194 6.295
6 HA PRO 2 HA PRO 2 7.739 -1.702 4.999
7 HB2 PRO 2 HB2 PRO 2 8.974 -3.775 6.387
8 HB3 PRO 2 HB1 PRO 2 9.825 -2.589 5.376
9 HG2 PRO 2 HG2 PRO 2 9.455 -2.626 8.343
10 HG3 PRO 2 HG1 PRO 2 10.897 -2.220 7.388
11 HD2 PRO 2 HD2 PRO 2 9.382 -0.303 8.468
12 HD3 PRO 2 HD1 PRO 2 10.115 -0.072 6.869
13 H GLU 3 HN GLU 3 6.980 -2.090 8.422
14 HA GLU 3 HA GLU 3 5.296 -4.372 8.170
15 HB2 GLU 3 HB2 GLU 3 5.451 -2.148 10.221
16 HB3 GLU 3 HB1 GLU 3 4.416 -3.571 10.395
17 HG2 GLU 3 HG2 GLU 3 6.297 -5.050 10.382
18 HG3 GLU 3 HG1 GLU 3 7.389 -3.756 9.874
19 H GLU 4 HN GLU 4 4.699 -0.875 8.107
20 HA GLU 4 HA GLU 4 1.872 -1.118 7.836
21 HB2 GLU 4 HB2 GLU 4 3.788 1.127 7.193
22 HB3 GLU 4 HB1 GLU 4 2.043 1.261 6.988
23 HG2 GLU 4 HG2 GLU 4 1.662 0.822 9.330
24 HG3 GLU 4 HG1 GLU 4 3.373 0.471 9.593
25 H ARG 5 HN ARG 5 4.557 -0.892 5.568
26 HA ARG 5 HA ARG 5 3.067 -0.610 3.220
27 HB2 ARG 5 HB2 ARG 5 5.399 -0.292 3.082
28 HB3 ARG 5 HB1 ARG 5 5.743 -1.843 3.839
29 HG2 ARG 5 HG2 ARG 5 4.169 -2.015 1.311
30 HG3 ARG 5 HG1 ARG 5 5.798 -1.400 1.122
31 HD2 ARG 5 HD2 ARG 5 6.725 -3.354 2.273
32 HD3 ARG 5 HD1 ARG 5 5.112 -3.977 2.563
33 HE ARG 5 HE ARG 5 4.982 -4.629 0.308
34 HH11 ARG 5 HH11 ARG 5 5.963 -5.056 -1.696
35 HH12 ARG 5 HH12 ARG 5 7.500 -4.353 -2.070
36 HH21 ARG 5 HH21 ARG 5 7.765 -2.675 0.954
37 HH22 ARG 5 HH22 ARG 5 8.522 -3.005 -0.568
38 H ALA 6 HN ALA 6 4.138 -3.564 4.915
39 HA ALA 6 HA ALA 6 3.121 -5.375 3.029
40 HB1 ALA 6 HB1 ALA 6 3.434 -7.034 4.683
41 HB2 ALA 6 HB2 ALA 6 3.179 -5.887 6.000
42 HB3 ALA 6 HB3 ALA 6 4.655 -5.812 5.037
43 H GLN 7 HN GLN 7 1.629 -3.994 5.948
44 HA GLN 7 HA GLN 7 -0.858 -5.374 5.604
45 HB2 GLN 7 HB2 GLN 7 -0.149 -2.866 7.160
46 HB3 GLN 7 HB1 GLN 7 -1.688 -3.719 7.282
47 HG2 GLN 7 HG2 GLN 7 1.031 -4.928 7.878
48 HG3 GLN 7 HG1 GLN 7 -0.128 -4.385 9.092
49 HE21 GLN 7 HE21 GLN 7 0.978 -7.181 7.907
50 HE22 GLN 7 HE22 GLN 7 -0.446 -8.116 7.896
51 H LEU 8 HN LEU 8 0.303 -2.151 4.694
52 HA LEU 8 HA LEU 8 -2.166 -1.178 3.719
53 HB2 LEU 8 HB2 LEU 8 0.682 -0.404 3.164
54 HB3 LEU 8 HB1 LEU 8 -0.689 0.450 2.464
55 HG LEU 8 HG LEU 8 -0.385 -0.008 5.446
56 HD11 LEU 8 HD11 LEU 8 0.407 2.338 5.526
57 HD12 LEU 8 HD12 LEU 8 0.427 2.369 3.763
58 HD13 LEU 8 HD13 LEU 8 1.515 1.292 4.638
59 HD21 LEU 8 HD21 LEU 8 -1.880 2.158 5.336
60 HD22 LEU 8 HD22 LEU 8 -2.623 0.587 5.088
61 HD23 LEU 8 HD23 LEU 8 -2.238 1.604 3.702
62 H CYS 9 HN CYS 9 0.501 -2.916 2.205
63 HA CYS 9 HA CYS 9 -0.366 -2.726 -0.466
64 HB2 CYS 9 HB2 CYS 9 1.878 -3.592 0.423
65 HB3 CYS 9 HB1 CYS 9 1.053 -5.120 0.700
66 H THR 10 HN THR 10 -1.110 -5.016 2.121
67 HA THR 10 HA THR 10 -2.634 -6.856 0.616
68 HB THR 10 HB THR 10 -2.907 -6.053 3.506
69 HG1 THR 10 HG1 THR 10 -1.345 -7.447 3.882
70 HG21 THR 10 HG21 THR 10 -4.871 -7.255 2.840
71 HG22 THR 10 HG22 THR 10 -3.836 -8.386 3.713
72 HG23 THR 10 HG23 THR 10 -3.908 -8.434 1.950
73 H ALA 11 HN ALA 11 -3.558 -3.888 2.348
74 HA ALA 11 HA ALA 11 -6.334 -4.112 1.960
75 HB1 ALA 11 HB1 ALA 11 -5.286 -2.454 3.465
76 HB2 ALA 11 HB2 ALA 11 -6.389 -1.685 2.324
77 HB3 ALA 11 HB3 ALA 11 -4.647 -1.596 2.063
78 H ALA 12 HN ALA 12 -3.828 -2.561 -0.059
79 HA ALA 12 HA ALA 12 -5.623 -1.666 -2.068
80 HB1 ALA 12 HB1 ALA 12 -3.499 -1.620 -3.492
81 HB2 ALA 12 HB2 ALA 12 -2.652 -2.201 -2.058
82 HB3 ALA 12 HB3 ALA 12 -3.477 -0.645 -2.024
83 H GLU 13 HN GLU 13 -3.654 -4.596 -1.716
84 HA GLU 13 HA GLU 13 -4.298 -5.717 -4.233
85 HB2 GLU 13 HB2 GLU 13 -2.389 -6.466 -2.864
86 HB3 GLU 13 HB1 GLU 13 -3.504 -7.102 -1.642
87 HG2 GLU 13 HG2 GLU 13 -2.792 -8.939 -3.075
88 HG3 GLU 13 HG1 GLU 13 -4.479 -8.602 -3.434
89 H LYS 14 HN LYS 14 -5.696 -6.135 -1.019
90 HA LYS 14 HA LYS 14 -7.679 -8.005 -1.769
91 HB2 LYS 14 HB2 LYS 14 -6.957 -7.725 0.548
92 HB3 LYS 14 HB1 LYS 14 -7.611 -6.090 0.561
93 HG2 LYS 14 HG2 LYS 14 -9.867 -6.939 0.197
94 HG3 LYS 14 HG1 LYS 14 -9.251 -8.574 -0.041
95 HD2 LYS 14 HD2 LYS 14 -10.112 -8.483 2.194
96 HD3 LYS 14 HD1 LYS 14 -8.355 -8.463 2.331
97 HE2 LYS 14 HE2 LYS 14 -8.343 -6.074 2.701
98 HE3 LYS 14 HE1 LYS 14 -10.063 -5.960 2.331
99 HZ1 LYS 14 HZ1 LYS 14 -10.127 -6.045 4.591
100 HZ2 LYS 14 HZ2 LYS 14 -8.722 -6.992 4.721
101 HZ3 LYS 14 HZ3 LYS 14 -10.193 -7.706 4.262
102 H ALA 15 HN ALA 15 -7.599 -4.498 -1.621
103 HA ALA 15 HA ALA 15 -10.327 -3.972 -1.979
104 HB1 ALA 15 HB1 ALA 15 -7.850 -2.429 -2.752
105 HB2 ALA 15 HB2 ALA 15 -8.906 -2.160 -1.365
106 HB3 ALA 15 HB3 ALA 15 -9.476 -1.795 -2.993
107 H ASP 16 HN ASP 16 -7.778 -4.722 -4.284
108 HA ASP 16 HA ASP 16 -9.159 -4.083 -6.653
109 HB2 ASP 16 HB2 ASP 16 -7.009 -6.123 -6.061
110 HB3 ASP 16 HB1 ASP 16 -7.621 -5.823 -7.687
111 H GLU 17 HN GLU 17 -9.110 -7.045 -4.696
112 HA GLU 17 HA GLU 17 -10.646 -8.633 -6.459
113 HB2 GLU 17 HB2 GLU 17 -9.303 -9.572 -4.616
114 HB3 GLU 17 HB1 GLU 17 -10.384 -8.808 -3.446
115 HG2 GLU 17 HG2 GLU 17 -12.265 -10.105 -4.293
116 HG3 GLU 17 HG1 GLU 17 -11.250 -10.823 -5.541
117 H LEU 18 HN LEU 18 -11.504 -6.494 -3.772
118 HA LEU 18 HA LEU 18 -14.253 -7.109 -3.680
119 HB2 LEU 18 HB2 LEU 18 -12.742 -4.622 -2.906
120 HB3 LEU 18 HB1 LEU 18 -14.459 -4.852 -2.585
121 HG LEU 18 HG LEU 18 -12.282 -6.755 -1.668
122 HD11 LEU 18 HD11 LEU 18 -13.806 -4.706 -0.047
123 HD12 LEU 18 HD12 LEU 18 -12.165 -4.474 -0.642
124 HD13 LEU 18 HD13 LEU 18 -12.507 -5.754 0.518
125 HD21 LEU 18 HD21 LEU 18 -15.272 -6.661 -1.372
126 HD22 LEU 18 HD22 LEU 18 -14.324 -7.278 -0.023
127 HD23 LEU 18 HD23 LEU 18 -14.214 -8.050 -1.598
128 H GLY 19 HN GLY 19 -12.432 -4.722 -5.538
129 HA2 GLY 19 HA2 GLY 19 -13.139 -4.161 -7.784
130 HA3 GLY 19 HA1 GLY 19 -14.812 -4.321 -7.263
131 H1 SER 1 HN SER 1 -12.075 -2.619 -5.741
132 HA SER 1 HA SER 1 -13.570 -0.078 -5.999
133 HB2 SER 1 HB2 SER 1 -12.668 0.561 -3.809
134 HB3 SER 1 HB1 SER 1 -13.699 -0.862 -3.704
135 HG SER 1 HG SER 1 -11.774 -2.127 -3.773
136 HA PRO 2 HA PRO 2 -9.339 0.173 -7.993
137 HB2 PRO 2 HB2 PRO 2 -10.191 1.973 -9.944
138 HB3 PRO 2 HB1 PRO 2 -10.165 0.209 -10.137
139 HG2 PRO 2 HG2 PRO 2 -12.446 1.999 -9.416
140 HG3 PRO 2 HG1 PRO 2 -12.411 0.596 -10.505
141 HD2 PRO 2 HD2 PRO 2 -13.418 0.393 -8.039
142 HD3 PRO 2 HD1 PRO 2 -12.491 -0.945 -8.743
143 H GLU 3 HN GLU 3 -11.681 2.633 -7.054
144 HA GLU 3 HA GLU 3 -9.889 4.846 -6.986
145 HB2 GLU 3 HB2 GLU 3 -12.497 4.269 -5.555
146 HB3 GLU 3 HB1 GLU 3 -11.659 5.824 -5.478
147 HG2 GLU 3 HG2 GLU 3 -11.871 6.158 -7.837
148 HG3 GLU 3 HG1 GLU 3 -12.408 4.493 -8.087
149 H GLU 4 HN GLU 4 -10.936 2.473 -4.563
150 HA GLU 4 HA GLU 4 -9.436 3.631 -2.434
151 HB2 GLU 4 HB2 GLU 4 -10.576 0.865 -2.846
152 HB3 GLU 4 HB1 GLU 4 -9.728 1.347 -1.377
153 HG2 GLU 4 HG2 GLU 4 -11.326 3.110 -0.956
154 HG3 GLU 4 HG1 GLU 4 -12.127 2.819 -2.503
155 H ARG 5 HN ARG 5 -8.784 1.132 -4.836
156 HA ARG 5 HA ARG 5 -6.340 0.241 -3.825
157 HB2 ARG 5 HB2 ARG 5 -7.308 -1.012 -5.565
158 HB3 ARG 5 HB1 ARG 5 -7.505 0.400 -6.595
159 HG2 ARG 5 HG2 ARG 5 -4.687 -0.183 -5.816
160 HG3 ARG 5 HG1 ARG 5 -5.440 -1.408 -6.822
161 HD2 ARG 5 HD2 ARG 5 -6.068 0.283 -8.489
162 HD3 ARG 5 HD1 ARG 5 -5.378 1.548 -7.489
163 HE ARG 5 HE ARG 5 -3.229 0.850 -8.129
164 HH11 ARG 5 HH11 ARG 5 -1.844 -0.330 -9.492
165 HH12 ARG 5 HH12 ARG 5 -2.461 -1.676 -10.390
166 HH21 ARG 5 HH21 ARG 5 -5.686 -1.362 -9.150
167 HH22 ARG 5 HH22 ARG 5 -4.639 -2.261 -10.198
168 H ALA 6 HN ALA 6 -7.045 2.904 -6.087
169 HA ALA 6 HA ALA 6 -4.382 3.625 -6.576
170 HB1 ALA 6 HB1 ALA 6 -5.244 5.641 -7.467
171 HB2 ALA 6 HB2 ALA 6 -6.664 5.588 -6.424
172 HB3 ALA 6 HB3 ALA 6 -6.502 4.436 -7.750
173 H GLN 7 HN GLN 7 -6.665 4.792 -4.118
174 HA GLN 7 HA GLN 7 -4.788 6.597 -2.915
175 HB2 GLN 7 HB2 GLN 7 -7.343 5.353 -1.849
176 HB3 GLN 7 HB1 GLN 7 -6.452 6.649 -1.055
177 HG2 GLN 7 HG2 GLN 7 -7.624 6.794 -3.848
178 HG3 GLN 7 HG1 GLN 7 -8.331 7.531 -2.412
179 HE21 GLN 7 HE21 GLN 7 -6.722 8.465 -5.060
180 HE22 GLN 7 HE22 GLN 7 -5.748 9.708 -4.423
181 H LEU 8 HN LEU 8 -5.783 3.259 -2.249
182 HA LEU 8 HA LEU 8 -4.343 2.982 0.176
183 HB2 LEU 8 HB2 LEU 8 -5.379 0.989 -1.816
184 HB3 LEU 8 HB1 LEU 8 -4.570 0.511 -0.328
185 HG LEU 8 HG LEU 8 -6.958 2.375 -0.365
186 HD11 LEU 8 HD11 LEU 8 -8.269 0.367 0.297
187 HD12 LEU 8 HD12 LEU 8 -6.850 -0.627 -0.029
188 HD13 LEU 8 HD13 LEU 8 -7.629 0.254 -1.341
189 HD21 LEU 8 HD21 LEU 8 -7.093 1.278 2.031
190 HD22 LEU 8 HD22 LEU 8 -5.978 2.606 1.744
191 HD23 LEU 8 HD23 LEU 8 -5.383 0.948 1.764
192 H CYS 9 HN CYS 9 -3.538 2.393 -3.199
193 HA CYS 9 HA CYS 9 -1.061 1.114 -2.800
194 HB2 CYS 9 HB2 CYS 9 -2.396 1.355 -4.977
195 HB3 CYS 9 HB1 CYS 9 -1.675 2.952 -5.111
196 H THR 10 HN THR 10 -1.956 4.522 -3.043
197 HA THR 10 HA THR 10 0.644 5.625 -3.068
198 HB THR 10 HB THR 10 -1.915 6.767 -1.960
199 HG1 THR 10 HG1 THR 10 -2.360 7.299 -3.952
200 HG21 THR 10 HG21 THR 10 -0.056 8.037 -1.125
201 HG22 THR 10 HG22 THR 10 -0.774 8.951 -2.450
202 HG23 THR 10 HG23 THR 10 0.716 8.042 -2.711
203 H ALA 11 HN ALA 11 -1.534 4.759 -0.397
204 HA ALA 11 HA ALA 11 0.046 5.811 1.680
205 HB1 ALA 11 HB1 ALA 11 -2.284 5.020 1.970
206 HB2 ALA 11 HB2 ALA 11 -1.189 4.282 3.138
207 HB3 ALA 11 HB3 ALA 11 -1.734 3.361 1.736
208 H ALA 12 HN ALA 12 0.014 2.572 0.183
209 HA ALA 12 HA ALA 12 2.068 1.499 1.823
210 HB1 ALA 12 HB1 ALA 12 2.290 -0.179 -0.070
211 HB2 ALA 12 HB2 ALA 12 1.040 0.735 -0.915
212 HB3 ALA 12 HB3 ALA 12 0.677 -0.036 0.628
213 H GLU 13 HN GLU 13 2.082 3.080 -1.350
214 HA GLU 13 HA GLU 13 4.852 2.764 -1.851
215 HB2 GLU 13 HB2 GLU 13 3.220 3.320 -3.609
216 HB3 GLU 13 HB1 GLU 13 2.928 4.897 -2.855
217 HG2 GLU 13 HG2 GLU 13 4.513 5.192 -4.680
218 HG3 GLU 13 HG1 GLU 13 5.385 5.413 -3.171
219 H LYS 14 HN LYS 14 2.976 5.394 -0.425
220 HA LYS 14 HA LYS 14 5.159 7.130 0.041
221 HB2 LYS 14 HB2 LYS 14 2.854 7.929 -0.023
222 HB3 LYS 14 HB1 LYS 14 2.476 6.981 1.414
223 HG2 LYS 14 HG2 LYS 14 4.049 8.276 2.744
224 HG3 LYS 14 HG1 LYS 14 4.642 9.105 1.305
225 HD2 LYS 14 HD2 LYS 14 3.144 10.619 2.405
226 HD3 LYS 14 HD1 LYS 14 2.290 10.006 0.991
227 HE2 LYS 14 HE2 LYS 14 1.025 8.452 2.345
228 HE3 LYS 14 HE1 LYS 14 1.998 8.827 3.768
229 HZ1 LYS 14 HZ1 LYS 14 0.213 10.175 4.112
230 HZ2 LYS 14 HZ2 LYS 14 -0.092 10.405 2.457
231 HZ3 LYS 14 HZ3 LYS 14 1.181 11.238 3.214
232 H ALA 15 HN ALA 15 3.636 4.605 1.947
233 HA ALA 15 HA ALA 15 4.876 5.084 4.410
234 HB1 ALA 15 HB1 ALA 15 3.882 2.540 3.122
235 HB2 ALA 15 HB2 ALA 15 3.051 3.539 4.315
236 HB3 ALA 15 HB3 ALA 15 4.473 2.608 4.780
237 H ASP 16 HN ASP 16 5.981 3.371 1.543
238 HA ASP 16 HA ASP 16 8.251 2.126 2.655
239 HB2 ASP 16 HB2 ASP 16 7.658 3.121 -0.137
240 HB3 ASP 16 HB1 ASP 16 9.134 2.244 0.273
241 H GLU 17 HN GLU 17 7.794 5.367 1.272
242 HA GLU 17 HA GLU 17 10.503 6.162 1.385
243 HB2 GLU 17 HB2 GLU 17 8.799 7.345 0.049
244 HB3 GLU 17 HB1 GLU 17 7.996 7.856 1.537
245 HG2 GLU 17 HG2 GLU 17 9.998 9.071 2.230
246 HG3 GLU 17 HG1 GLU 17 10.860 8.521 0.794
247 H LEU 18 HN LEU 18 7.818 6.420 3.679
248 HA LEU 18 HA LEU 18 9.140 8.002 5.602
249 HB2 LEU 18 HB2 LEU 18 6.889 6.015 5.861
250 HB3 LEU 18 HB1 LEU 18 7.440 7.035 7.189
251 HG LEU 18 HG LEU 18 6.524 8.082 4.494
252 HD11 LEU 18 HD11 LEU 18 5.041 8.075 7.129
253 HD12 LEU 18 HD12 LEU 18 4.735 6.944 5.814
254 HD13 LEU 18 HD13 LEU 18 4.443 8.665 5.580
255 HD21 LEU 18 HD21 LEU 18 7.531 9.353 7.022
256 HD22 LEU 18 HD22 LEU 18 6.254 10.183 6.140
257 HD23 LEU 18 HD23 LEU 18 7.784 9.837 5.348
258 H GLY 19 HN GLY 19 8.942 4.503 5.165
259 HA2 GLY 19 HA2 GLY 19 10.844 3.115 5.718
260 HA3 GLY 19 HA1 GLY 19 11.193 4.187 7.070
261 HB11 B74 100 HB11 0AA 100 1.915 -2.352 -1.497
262 HB12 B74 100 HB12 0AA 100 3.244 -3.367 -2.067
263 HG B74 100 HG 0AA 100 0.247 -1.488 -2.983
264 HE1 B74 100 HE1 0AA 100 3.527 -3.854 -4.421
265 HE2 B74 100 HE2 0AA 100 1.285 -1.391 -7.149
266 HZ B74 100 HZ 0AA 100 3.174 -2.947 -6.708
267 HB21 B74 100 HB21 0AA 100 -1.334 -0.632 -4.611
268 HB22 B74 100 HB22 0AA 100 -1.020 -0.739 -6.347
Start of MODEL 12
1 H1 SER 1 HN SER 1 8.547 3.160 4.538
2 HA SER 1 HA SER 1 8.455 2.079 7.286
3 HB2 SER 1 HB2 SER 1 6.032 3.134 5.824
4 HB3 SER 1 HB1 SER 1 6.098 2.517 7.473
5 HG SER 1 HG SER 1 7.889 4.339 7.471
6 HA PRO 2 HA PRO 2 8.157 -1.102 3.823
7 HB2 PRO 2 HB2 PRO 2 9.675 -2.542 5.982
8 HB3 PRO 2 HB1 PRO 2 9.942 -2.540 4.225
9 HG2 PRO 2 HG2 PRO 2 11.539 -1.156 5.798
10 HG3 PRO 2 HG1 PRO 2 10.985 -0.462 4.260
11 HD2 PRO 2 HD2 PRO 2 10.025 0.136 7.049
12 HD3 PRO 2 HD1 PRO 2 10.299 1.250 5.689
13 H GLU 3 HN GLU 3 7.772 -1.399 7.337
14 HA GLU 3 HA GLU 3 6.121 -3.701 7.347
15 HB2 GLU 3 HB2 GLU 3 6.450 -1.410 9.296
16 HB3 GLU 3 HB1 GLU 3 5.484 -2.851 9.634
17 HG2 GLU 3 HG2 GLU 3 7.385 -4.285 9.413
18 HG3 GLU 3 HG1 GLU 3 8.378 -2.973 8.773
19 H GLU 4 HN GLU 4 5.399 -0.221 7.225
20 HA GLU 4 HA GLU 4 2.578 -0.573 7.393
21 HB2 GLU 4 HB2 GLU 4 4.253 1.692 6.288
22 HB3 GLU 4 HB1 GLU 4 2.501 1.760 6.461
23 HG2 GLU 4 HG2 GLU 4 4.414 1.190 8.743
24 HG3 GLU 4 HG1 GLU 4 3.730 2.778 8.397
25 H ARG 5 HN ARG 5 4.884 -0.377 4.744
26 HA ARG 5 HA ARG 5 3.059 -0.326 2.619
27 HB2 ARG 5 HB2 ARG 5 5.298 0.183 2.127
28 HB3 ARG 5 HB1 ARG 5 5.902 -1.263 2.930
29 HG2 ARG 5 HG2 ARG 5 4.053 -1.774 0.638
30 HG3 ARG 5 HG1 ARG 5 5.595 -1.034 0.208
31 HD2 ARG 5 HD2 ARG 5 6.799 -2.820 1.425
32 HD3 ARG 5 HD1 ARG 5 5.270 -3.579 1.837
33 HE ARG 5 HE ARG 5 6.546 -3.533 -0.807
34 HH11 ARG 5 HH11 ARG 5 5.642 -4.972 -2.323
35 HH12 ARG 5 HH12 ARG 5 4.147 -5.772 -1.961
36 HH21 ARG 5 HH21 ARG 5 3.795 -4.298 1.149
37 HH22 ARG 5 HH22 ARG 5 3.111 -5.394 -0.002
38 H ALA 6 HN ALA 6 4.574 -3.089 4.297
39 HA ALA 6 HA ALA 6 3.431 -5.097 2.684
40 HB1 ALA 6 HB1 ALA 6 5.236 -5.669 4.142
41 HB2 ALA 6 HB2 ALA 6 3.820 -6.556 4.712
42 HB3 ALA 6 HB3 ALA 6 4.350 -5.103 5.559
43 H GLN 7 HN GLN 7 2.269 -3.601 5.708
44 HA GLN 7 HA GLN 7 -0.088 -5.202 5.919
45 HB2 GLN 7 HB2 GLN 7 0.617 -2.468 7.023
46 HB3 GLN 7 HB1 GLN 7 -0.841 -3.360 7.462
47 HG2 GLN 7 HG2 GLN 7 0.518 -5.228 8.286
48 HG3 GLN 7 HG1 GLN 7 1.992 -4.388 7.799
49 HE21 GLN 7 HE21 GLN 7 0.251 -1.843 8.742
50 HE22 GLN 7 HE22 GLN 7 0.596 -1.809 10.409
51 H LEU 8 HN LEU 8 0.528 -2.007 4.455
52 HA LEU 8 HA LEU 8 -2.187 -1.519 3.753
53 HB2 LEU 8 HB2 LEU 8 0.439 -0.286 3.108
54 HB3 LEU 8 HB1 LEU 8 -0.884 0.037 1.990
55 HG LEU 8 HG LEU 8 -2.243 0.983 3.727
56 HD11 LEU 8 HD11 LEU 8 -0.292 -0.355 5.565
57 HD12 LEU 8 HD12 LEU 8 -2.038 -0.239 5.684
58 HD13 LEU 8 HD13 LEU 8 -1.037 1.142 6.110
59 HD21 LEU 8 HD21 LEU 8 -0.307 2.317 2.779
60 HD22 LEU 8 HD22 LEU 8 0.564 1.955 4.269
61 HD23 LEU 8 HD23 LEU 8 -0.932 2.886 4.326
62 H CYS 9 HN CYS 9 0.515 -3.059 2.076
63 HA CYS 9 HA CYS 9 -0.705 -3.312 -0.442
64 HB2 CYS 9 HB2 CYS 9 1.550 -4.612 0.980
65 HB3 CYS 9 HB1 CYS 9 0.862 -5.537 -0.352
66 H THR 10 HN THR 10 -0.891 -5.325 2.454
67 HA THR 10 HA THR 10 -2.345 -7.458 1.313
68 HB THR 10 HB THR 10 -2.395 -6.326 4.094
69 HG1 THR 10 HG1 THR 10 -0.426 -7.086 3.884
70 HG21 THR 10 HG21 THR 10 -4.359 -7.658 3.859
71 HG22 THR 10 HG22 THR 10 -3.167 -8.663 4.684
72 HG23 THR 10 HG23 THR 10 -3.481 -8.902 2.964
73 H ALA 11 HN ALA 11 -3.407 -4.445 2.920
74 HA ALA 11 HA ALA 11 -6.178 -4.974 2.695
75 HB1 ALA 11 HB1 ALA 11 -5.188 -3.181 4.122
76 HB2 ALA 11 HB2 ALA 11 -6.495 -2.599 3.091
77 HB3 ALA 11 HB3 ALA 11 -4.818 -2.269 2.658
78 H ALA 12 HN ALA 12 -3.935 -3.225 0.546
79 HA ALA 12 HA ALA 12 -5.918 -2.562 -1.389
80 HB1 ALA 12 HB1 ALA 12 -3.246 -2.793 -2.537
81 HB2 ALA 12 HB2 ALA 12 -3.181 -2.001 -0.968
82 HB3 ALA 12 HB3 ALA 12 -4.203 -1.340 -2.242
83 H GLU 13 HN GLU 13 -3.545 -5.167 -1.148
84 HA GLU 13 HA GLU 13 -4.140 -6.406 -3.609
85 HB2 GLU 13 HB2 GLU 13 -2.064 -6.817 -2.358
86 HB3 GLU 13 HB1 GLU 13 -2.987 -7.596 -1.058
87 HG2 GLU 13 HG2 GLU 13 -3.762 -9.322 -2.634
88 HG3 GLU 13 HG1 GLU 13 -2.934 -8.516 -3.963
89 H LYS 14 HN LYS 14 -5.278 -6.992 -0.310
90 HA LYS 14 HA LYS 14 -6.943 -9.184 -0.945
91 HB2 LYS 14 HB2 LYS 14 -6.164 -8.680 1.336
92 HB3 LYS 14 HB1 LYS 14 -7.156 -7.222 1.350
93 HG2 LYS 14 HG2 LYS 14 -9.183 -8.550 1.089
94 HG3 LYS 14 HG1 LYS 14 -8.228 -10.026 0.927
95 HD2 LYS 14 HD2 LYS 14 -7.343 -9.697 3.213
96 HD3 LYS 14 HD1 LYS 14 -8.328 -8.242 3.376
97 HE2 LYS 14 HE2 LYS 14 -9.468 -10.977 2.756
98 HE3 LYS 14 HE1 LYS 14 -9.376 -10.300 4.385
99 HZ1 LYS 14 HZ1 LYS 14 -11.183 -9.684 2.250
100 HZ2 LYS 14 HZ2 LYS 14 -10.453 -8.299 2.914
101 HZ3 LYS 14 HZ3 LYS 14 -11.321 -9.367 3.912
102 H ALA 15 HN ALA 15 -7.562 -5.704 -0.662
103 HA ALA 15 HA ALA 15 -10.342 -5.804 -1.147
104 HB1 ALA 15 HB1 ALA 15 -8.406 -3.562 -1.767
105 HB2 ALA 15 HB2 ALA 15 -9.184 -3.827 -0.207
106 HB3 ALA 15 HB3 ALA 15 -10.157 -3.414 -1.619
107 H ASP 16 HN ASP 16 -7.563 -5.569 -3.288
108 HA ASP 16 HA ASP 16 -8.927 -5.015 -5.680
109 HB2 ASP 16 HB2 ASP 16 -6.472 -4.860 -5.432
110 HB3 ASP 16 HB1 ASP 16 -6.383 -6.619 -5.297
111 H GLU 17 HN GLU 17 -8.106 -8.105 -4.117
112 HA GLU 17 HA GLU 17 -9.071 -9.785 -6.165
113 HB2 GLU 17 HB2 GLU 17 -7.603 -10.561 -4.337
114 HB3 GLU 17 HB1 GLU 17 -8.913 -10.294 -3.183
115 HG2 GLU 17 HG2 GLU 17 -10.308 -11.919 -4.355
116 HG3 GLU 17 HG1 GLU 17 -9.051 -12.165 -5.565
117 H LEU 18 HN LEU 18 -10.608 -8.348 -3.313
118 HA LEU 18 HA LEU 18 -13.087 -9.670 -3.532
119 HB2 LEU 18 HB2 LEU 18 -12.341 -7.007 -2.338
120 HB3 LEU 18 HB1 LEU 18 -13.949 -7.716 -2.202
121 HG LEU 18 HG LEU 18 -11.400 -9.113 -1.327
122 HD11 LEU 18 HD11 LEU 18 -12.371 -8.598 0.992
123 HD12 LEU 18 HD12 LEU 18 -13.385 -7.411 0.174
124 HD13 LEU 18 HD13 LEU 18 -11.631 -7.256 0.123
125 HD21 LEU 18 HD21 LEU 18 -14.327 -9.808 -1.277
126 HD22 LEU 18 HD22 LEU 18 -13.328 -10.340 0.073
127 HD23 LEU 18 HD23 LEU 18 -12.935 -10.849 -1.563
128 H GLY 19 HN GLY 19 -11.893 -6.637 -4.924
129 HA2 GLY 19 HA2 GLY 19 -12.700 -6.198 -7.251
130 HA3 GLY 19 HA1 GLY 19 -14.321 -6.510 -6.639
131 H1 SER 1 HN SER 1 -11.497 -4.420 -5.927
132 HA SER 1 HA SER 1 -13.250 -2.081 -5.868
133 HB2 SER 1 HB2 SER 1 -11.437 -2.727 -3.536
134 HB3 SER 1 HB1 SER 1 -12.549 -1.369 -3.679
135 HG SER 1 HG SER 1 -14.022 -3.440 -4.118
136 HA PRO 2 HA PRO 2 -9.046 -1.655 -7.959
137 HB2 PRO 2 HB2 PRO 2 -10.859 0.023 -9.670
138 HB3 PRO 2 HB1 PRO 2 -9.564 -1.093 -10.157
139 HG2 PRO 2 HG2 PRO 2 -12.086 -1.810 -10.424
140 HG3 PRO 2 HG1 PRO 2 -10.889 -2.977 -9.821
141 HD2 PRO 2 HD2 PRO 2 -12.953 -1.428 -8.273
142 HD3 PRO 2 HD1 PRO 2 -12.434 -3.118 -8.074
143 H GLU 3 HN GLU 3 -11.584 0.724 -7.279
144 HA GLU 3 HA GLU 3 -9.954 3.036 -7.237
145 HB2 GLU 3 HB2 GLU 3 -12.581 2.365 -5.897
146 HB3 GLU 3 HB1 GLU 3 -11.856 3.977 -5.879
147 HG2 GLU 3 HG2 GLU 3 -11.939 4.136 -8.264
148 HG3 GLU 3 HG1 GLU 3 -12.381 2.434 -8.424
149 H GLU 4 HN GLU 4 -10.929 0.743 -4.704
150 HA GLU 4 HA GLU 4 -9.692 2.199 -2.592
151 HB2 GLU 4 HB2 GLU 4 -10.445 -0.722 -2.843
152 HB3 GLU 4 HB1 GLU 4 -9.842 0.012 -1.358
153 HG2 GLU 4 HG2 GLU 4 -12.290 0.979 -2.865
154 HG3 GLU 4 HG1 GLU 4 -12.343 -0.094 -1.467
155 H ARG 5 HN ARG 5 -8.639 -0.359 -4.765
156 HA ARG 5 HA ARG 5 -6.153 -0.892 -3.590
157 HB2 ARG 5 HB2 ARG 5 -6.929 -2.422 -5.189
158 HB3 ARG 5 HB1 ARG 5 -7.270 -1.162 -6.370
159 HG2 ARG 5 HG2 ARG 5 -4.412 -1.351 -5.528
160 HG3 ARG 5 HG1 ARG 5 -5.021 -2.748 -6.414
161 HD2 ARG 5 HD2 ARG 5 -5.832 -1.254 -8.217
162 HD3 ARG 5 HD1 ARG 5 -5.190 0.136 -7.356
163 HE ARG 5 HE ARG 5 -3.640 -1.912 -8.777
164 HH11 ARG 5 HH11 ARG 5 -1.445 -1.391 -9.095
165 HH12 ARG 5 HH12 ARG 5 -0.761 -0.026 -8.277
166 HH21 ARG 5 HH21 ARG 5 -3.700 0.831 -6.668
167 HH22 ARG 5 HH22 ARG 5 -2.033 1.227 -6.912
168 H ALA 6 HN ALA 6 -7.054 1.446 -6.132
169 HA ALA 6 HA ALA 6 -4.461 2.436 -6.599
170 HB1 ALA 6 HB1 ALA 6 -6.192 2.967 -8.153
171 HB2 ALA 6 HB2 ALA 6 -5.695 4.490 -7.416
172 HB3 ALA 6 HB3 ALA 6 -7.183 3.702 -6.894
173 H GLN 7 HN GLN 7 -6.988 3.530 -4.346
174 HA GLN 7 HA GLN 7 -5.503 5.740 -3.306
175 HB2 GLN 7 HB2 GLN 7 -7.809 4.133 -2.173
176 HB3 GLN 7 HB1 GLN 7 -7.161 5.590 -1.418
177 HG2 GLN 7 HG2 GLN 7 -7.653 6.885 -3.443
178 HG3 GLN 7 HG1 GLN 7 -8.254 5.431 -4.242
179 HE21 GLN 7 HE21 GLN 7 -9.276 4.812 -1.249
180 HE22 GLN 7 HE22 GLN 7 -10.776 5.619 -1.240
181 H LEU 8 HN LEU 8 -5.817 2.336 -2.289
182 HA LEU 8 HA LEU 8 -4.322 2.703 0.127
183 HB2 LEU 8 HB2 LEU 8 -5.471 0.420 -1.377
184 HB3 LEU 8 HB1 LEU 8 -4.100 0.042 -0.340
185 HG LEU 8 HG LEU 8 -5.221 0.904 1.606
186 HD11 LEU 8 HD11 LEU 8 -7.056 2.147 -0.409
187 HD12 LEU 8 HD12 LEU 8 -6.431 2.810 1.091
188 HD13 LEU 8 HD13 LEU 8 -7.758 1.657 1.128
189 HD21 LEU 8 HD21 LEU 8 -5.844 -1.362 0.702
190 HD22 LEU 8 HD22 LEU 8 -7.276 -0.618 -0.005
191 HD23 LEU 8 HD23 LEU 8 -7.064 -0.634 1.745
192 H CYS 9 HN CYS 9 -3.512 1.761 -3.175
193 HA CYS 9 HA CYS 9 -0.861 0.952 -2.727
194 HB2 CYS 9 HB2 CYS 9 -2.489 1.796 -5.042
195 HB3 CYS 9 HB1 CYS 9 -0.760 2.065 -5.243
196 H THR 10 HN THR 10 -2.263 4.149 -3.252
197 HA THR 10 HA THR 10 0.150 5.593 -3.461
198 HB THR 10 HB THR 10 -2.526 6.397 -2.352
199 HG1 THR 10 HG1 THR 10 -2.918 6.083 -4.407
200 HG21 THR 10 HG21 THR 10 -0.948 7.994 -1.545
201 HG22 THR 10 HG22 THR 10 -1.720 8.719 -2.955
202 HG23 THR 10 HG23 THR 10 -0.101 8.030 -3.092
203 H ALA 11 HN ALA 11 -1.871 4.773 -0.631
204 HA ALA 11 HA ALA 11 -0.268 6.123 1.261
205 HB1 ALA 11 HB1 ALA 11 -2.571 5.272 1.709
206 HB2 ALA 11 HB2 ALA 11 -1.405 4.771 2.933
207 HB3 ALA 11 HB3 ALA 11 -1.930 3.628 1.697
208 H ALA 12 HN ALA 12 -0.242 2.743 0.124
209 HA ALA 12 HA ALA 12 1.927 1.942 1.786
210 HB1 ALA 12 HB1 ALA 12 1.740 0.395 -0.686
211 HB2 ALA 12 HB2 ALA 12 0.145 0.689 -0.006
212 HB3 ALA 12 HB3 ALA 12 1.378 -0.106 0.968
213 H GLU 13 HN GLU 13 1.712 3.024 -1.572
214 HA GLU 13 HA GLU 13 4.448 2.734 -2.200
215 HB2 GLU 13 HB2 GLU 13 2.689 2.944 -3.908
216 HB3 GLU 13 HB1 GLU 13 2.372 4.610 -3.392
217 HG2 GLU 13 HG2 GLU 13 4.672 5.244 -4.002
218 HG3 GLU 13 HG1 GLU 13 5.045 3.576 -4.430
219 H LYS 14 HN LYS 14 2.540 5.490 -1.075
220 HA LYS 14 HA LYS 14 4.665 7.354 -1.081
221 HB2 LYS 14 HB2 LYS 14 2.286 7.995 -1.065
222 HB3 LYS 14 HB1 LYS 14 2.129 7.354 0.571
223 HG2 LYS 14 HG2 LYS 14 3.760 8.961 1.403
224 HG3 LYS 14 HG1 LYS 14 4.065 9.544 -0.237
225 HD2 LYS 14 HD2 LYS 14 1.706 10.272 -0.409
226 HD3 LYS 14 HD1 LYS 14 1.423 9.719 1.242
227 HE2 LYS 14 HE2 LYS 14 3.520 11.771 0.498
228 HE3 LYS 14 HE1 LYS 14 1.901 12.186 1.066
229 HZ1 LYS 14 HZ1 LYS 14 4.163 11.242 2.541
230 HZ2 LYS 14 HZ2 LYS 14 2.760 10.334 2.847
231 HZ3 LYS 14 HZ3 LYS 14 2.757 12.015 3.093
232 H ALA 15 HN ALA 15 3.319 5.258 1.438
233 HA ALA 15 HA ALA 15 4.972 6.134 3.553
234 HB1 ALA 15 HB1 ALA 15 3.742 3.394 3.183
235 HB2 ALA 15 HB2 ALA 15 2.880 4.794 3.823
236 HB3 ALA 15 HB3 ALA 15 4.253 4.126 4.703
237 H ASP 16 HN ASP 16 5.370 3.672 1.084
238 HA ASP 16 HA ASP 16 7.661 2.416 2.123
239 HB2 ASP 16 HB2 ASP 16 6.318 1.492 0.266
240 HB3 ASP 16 HB1 ASP 16 6.882 2.799 -0.780
241 H GLU 17 HN GLU 17 7.286 5.217 -0.042
242 HA GLU 17 HA GLU 17 10.030 5.635 -0.535
243 HB2 GLU 17 HB2 GLU 17 8.231 6.657 -1.882
244 HB3 GLU 17 HB1 GLU 17 7.764 7.645 -0.495
245 HG2 GLU 17 HG2 GLU 17 9.969 8.694 -0.469
246 HG3 GLU 17 HG1 GLU 17 10.496 7.681 -1.812
247 H LEU 18 HN LEU 18 7.829 6.842 1.968
248 HA LEU 18 HA LEU 18 9.620 8.651 3.176
249 HB2 LEU 18 HB2 LEU 18 7.274 7.125 4.287
250 HB3 LEU 18 HB1 LEU 18 8.156 8.346 5.200
251 HG LEU 18 HG LEU 18 6.883 8.846 2.491
252 HD11 LEU 18 HD11 LEU 18 5.235 10.172 3.928
253 HD12 LEU 18 HD12 LEU 18 5.881 9.279 5.303
254 HD13 LEU 18 HD13 LEU 18 5.091 8.417 3.986
255 HD21 LEU 18 HD21 LEU 18 8.416 10.525 4.461
256 HD22 LEU 18 HD22 LEU 18 7.095 11.289 3.579
257 HD23 LEU 18 HD23 LEU 18 8.436 10.567 2.700
258 H GLY 19 HN GLY 19 9.012 5.206 3.725
259 HA2 GLY 19 HA2 GLY 19 11.079 3.898 4.248
260 HA3 GLY 19 HA1 GLY 19 11.413 5.110 5.477
261 HB11 B74 100 HB11 0AA 100 1.987 -5.301 -2.643
262 HB12 B74 100 HB12 0AA 100 0.341 -4.671 -2.545
263 HG B74 100 HG 0AA 100 0.430 -1.925 -3.109
264 HE1 B74 100 HE1 0AA 100 2.641 -5.147 -4.896
265 HE2 B74 100 HE2 0AA 100 1.790 -1.601 -7.180
266 HZ B74 100 HZ 0AA 100 2.749 -3.889 -7.037
267 HB21 B74 100 HB21 0AA 100 0.747 0.241 -6.176
268 HB22 B74 100 HB22 0AA 100 0.943 0.422 -4.430
Start of MODEL 13
1 H1 SER 1 HN SER 1 8.648 2.907 6.241
2 HA SER 1 HA SER 1 8.702 1.309 8.728
3 HB2 SER 1 HB2 SER 1 6.263 2.638 7.530
4 HB3 SER 1 HB1 SER 1 6.266 1.531 8.898
5 HG SER 1 HG SER 1 7.732 3.058 9.908
6 HA PRO 2 HA PRO 2 8.558 -1.232 4.797
7 HB2 PRO 2 HB2 PRO 2 9.951 -3.026 6.773
8 HB3 PRO 2 HB1 PRO 2 10.326 -2.729 5.060
9 HG2 PRO 2 HG2 PRO 2 11.808 -1.636 6.950
10 HG3 PRO 2 HG1 PRO 2 11.369 -0.700 5.508
11 HD2 PRO 2 HD2 PRO 2 10.229 -0.526 8.289
12 HD3 PRO 2 HD1 PRO 2 10.563 0.777 7.125
13 H GLU 3 HN GLU 3 7.989 -2.172 8.177
14 HA GLU 3 HA GLU 3 6.315 -4.402 7.604
15 HB2 GLU 3 HB2 GLU 3 7.471 -3.913 9.811
16 HB3 GLU 3 HB1 GLU 3 6.233 -2.685 10.090
17 HG2 GLU 3 HG2 GLU 3 5.348 -4.606 11.141
18 HG3 GLU 3 HG1 GLU 3 4.528 -4.566 9.576
19 H GLU 4 HN GLU 4 5.654 -0.972 8.240
20 HA GLU 4 HA GLU 4 2.847 -1.206 8.385
21 HB2 GLU 4 HB2 GLU 4 4.083 0.802 9.093
22 HB3 GLU 4 HB1 GLU 4 4.494 1.136 7.412
23 HG2 GLU 4 HG2 GLU 4 2.119 1.346 6.860
24 HG3 GLU 4 HG1 GLU 4 1.682 0.951 8.519
25 H ARG 5 HN ARG 5 5.067 -0.763 5.692
26 HA ARG 5 HA ARG 5 3.180 -0.343 3.657
27 HB2 ARG 5 HB2 ARG 5 5.450 0.080 3.177
28 HB3 ARG 5 HB1 ARG 5 5.960 -1.519 3.716
29 HG2 ARG 5 HG2 ARG 5 3.986 -1.421 1.455
30 HG3 ARG 5 HG1 ARG 5 5.624 -0.880 1.095
31 HD2 ARG 5 HD2 ARG 5 6.431 -3.089 2.160
32 HD3 ARG 5 HD1 ARG 5 4.758 -3.606 2.090
33 HE ARG 5 HE ARG 5 4.939 -3.823 -0.216
34 HH11 ARG 5 HH11 ARG 5 6.135 -3.848 -2.152
35 HH12 ARG 5 HH12 ARG 5 7.696 -3.099 -2.206
36 HH21 ARG 5 HH21 ARG 5 7.599 -2.075 1.111
37 HH22 ARG 5 HH22 ARG 5 8.526 -2.092 -0.351
38 H ALA 6 HN ALA 6 4.588 -3.354 4.952
39 HA ALA 6 HA ALA 6 3.393 -5.127 3.140
40 HB1 ALA 6 HB1 ALA 6 3.884 -5.721 6.058
41 HB2 ALA 6 HB2 ALA 6 5.183 -5.638 4.868
42 HB3 ALA 6 HB3 ALA 6 3.911 -6.849 4.704
43 H GLN 7 HN GLN 7 2.206 -3.910 6.269
44 HA GLN 7 HA GLN 7 -0.222 -5.416 6.227
45 HB2 GLN 7 HB2 GLN 7 0.542 -2.814 7.579
46 HB3 GLN 7 HB1 GLN 7 -0.990 -3.643 7.857
47 HG2 GLN 7 HG2 GLN 7 0.229 -5.657 8.593
48 HG3 GLN 7 HG1 GLN 7 1.763 -4.831 8.312
49 HE21 GLN 7 HE21 GLN 7 2.584 -4.385 10.374
50 HE22 GLN 7 HE22 GLN 7 1.696 -3.644 11.622
51 H LEU 8 HN LEU 8 0.601 -2.139 5.093
52 HA LEU 8 HA LEU 8 -2.025 -1.461 4.266
53 HB2 LEU 8 HB2 LEU 8 0.661 -0.389 3.445
54 HB3 LEU 8 HB1 LEU 8 -0.869 0.290 2.892
55 HG LEU 8 HG LEU 8 -0.104 -0.049 5.807
56 HD11 LEU 8 HD11 LEU 8 1.355 1.555 4.690
57 HD12 LEU 8 HD12 LEU 8 0.238 2.399 5.759
58 HD13 LEU 8 HD13 LEU 8 -0.044 2.387 4.018
59 HD21 LEU 8 HD21 LEU 8 -2.421 0.127 5.889
60 HD22 LEU 8 HD22 LEU 8 -2.524 1.011 4.366
61 HD23 LEU 8 HD23 LEU 8 -2.019 1.841 5.838
62 H CYS 9 HN CYS 9 0.693 -2.994 2.620
63 HA CYS 9 HA CYS 9 -0.298 -2.950 0.002
64 HB2 CYS 9 HB2 CYS 9 1.995 -3.799 1.023
65 HB3 CYS 9 HB1 CYS 9 1.182 -5.360 1.012
66 H THR 10 HN THR 10 -0.849 -5.193 2.669
67 HA THR 10 HA THR 10 -2.392 -7.105 1.271
68 HB THR 10 HB THR 10 -2.498 -6.252 4.153
69 HG1 THR 10 HG1 THR 10 -0.867 -7.572 4.446
70 HG21 THR 10 HG21 THR 10 -3.620 -8.625 2.690
71 HG22 THR 10 HG22 THR 10 -4.458 -7.503 3.763
72 HG23 THR 10 HG23 THR 10 -3.303 -8.660 4.424
73 H ALA 11 HN ALA 11 -3.299 -4.177 3.085
74 HA ALA 11 HA ALA 11 -6.086 -4.472 2.759
75 HB1 ALA 11 HB1 ALA 11 -4.901 -2.836 4.295
76 HB2 ALA 11 HB2 ALA 11 -6.257 -2.170 3.386
77 HB3 ALA 11 HB3 ALA 11 -4.603 -1.840 2.870
78 H ALA 12 HN ALA 12 -3.640 -2.791 0.785
79 HA ALA 12 HA ALA 12 -5.451 -1.807 -1.159
80 HB1 ALA 12 HB1 ALA 12 -2.946 -1.200 -0.721
81 HB2 ALA 12 HB2 ALA 12 -3.573 -1.139 -2.367
82 HB3 ALA 12 HB3 ALA 12 -2.614 -2.523 -1.838
83 H GLU 13 HN GLU 13 -3.474 -4.738 -1.014
84 HA GLU 13 HA GLU 13 -4.248 -5.755 -3.542
85 HB2 GLU 13 HB2 GLU 13 -2.240 -6.505 -2.360
86 HB3 GLU 13 HB1 GLU 13 -3.239 -7.192 -1.062
87 HG2 GLU 13 HG2 GLU 13 -4.292 -8.732 -2.685
88 HG3 GLU 13 HG1 GLU 13 -3.364 -8.012 -3.996
89 H LYS 14 HN LYS 14 -5.443 -6.327 -0.265
90 HA LYS 14 HA LYS 14 -7.411 -8.236 -0.962
91 HB2 LYS 14 HB2 LYS 14 -6.563 -7.952 1.334
92 HB3 LYS 14 HB1 LYS 14 -7.315 -6.358 1.416
93 HG2 LYS 14 HG2 LYS 14 -9.538 -7.396 1.049
94 HG3 LYS 14 HG1 LYS 14 -8.774 -8.984 0.950
95 HD2 LYS 14 HD2 LYS 14 -7.952 -8.730 3.265
96 HD3 LYS 14 HD1 LYS 14 -8.728 -7.149 3.364
97 HE2 LYS 14 HE2 LYS 14 -10.926 -8.196 2.959
98 HE3 LYS 14 HE1 LYS 14 -10.153 -9.778 2.859
99 HZ1 LYS 14 HZ1 LYS 14 -9.334 -8.475 5.216
100 HZ2 LYS 14 HZ2 LYS 14 -10.191 -9.933 5.051
101 HZ3 LYS 14 HZ3 LYS 14 -11.028 -8.456 5.139
102 H ALA 15 HN ALA 15 -7.447 -4.714 -0.668
103 HA ALA 15 HA ALA 15 -10.208 -4.319 -0.924
104 HB1 ALA 15 HB1 ALA 15 -8.845 -2.476 -0.248
105 HB2 ALA 15 HB2 ALA 15 -9.521 -2.046 -1.820
106 HB3 ALA 15 HB3 ALA 15 -7.852 -2.601 -1.700
107 H ASP 16 HN ASP 16 -7.677 -4.676 -3.347
108 HA ASP 16 HA ASP 16 -9.271 -4.111 -5.614
109 HB2 ASP 16 HB2 ASP 16 -6.786 -4.201 -5.640
110 HB3 ASP 16 HB1 ASP 16 -6.873 -5.952 -5.436
111 H GLU 17 HN GLU 17 -8.562 -7.097 -3.858
112 HA GLU 17 HA GLU 17 -9.867 -8.886 -5.611
113 HB2 GLU 17 HB2 GLU 17 -9.305 -9.027 -2.642
114 HB3 GLU 17 HB1 GLU 17 -9.973 -10.369 -3.571
115 HG2 GLU 17 HG2 GLU 17 -8.016 -10.370 -5.039
116 HG3 GLU 17 HG1 GLU 17 -7.354 -8.976 -4.186
117 H LEU 18 HN LEU 18 -11.021 -6.990 -2.855
118 HA LEU 18 HA LEU 18 -13.594 -8.125 -2.672
119 HB2 LEU 18 HB2 LEU 18 -12.558 -5.396 -1.935
120 HB3 LEU 18 HB1 LEU 18 -14.193 -5.942 -1.564
121 HG LEU 18 HG LEU 18 -11.669 -7.393 -0.712
122 HD11 LEU 18 HD11 LEU 18 -12.039 -6.449 1.485
123 HD12 LEU 18 HD12 LEU 18 -13.520 -5.664 0.939
124 HD13 LEU 18 HD13 LEU 18 -11.963 -5.133 0.318
125 HD21 LEU 18 HD21 LEU 18 -13.552 -8.280 0.987
126 HD22 LEU 18 HD22 LEU 18 -13.291 -9.044 -0.574
127 HD23 LEU 18 HD23 LEU 18 -14.612 -7.894 -0.369
128 H GLY 19 HN GLY 19 -12.349 -5.410 -4.573
129 HA2 GLY 19 HA2 GLY 19 -13.358 -5.228 -6.852
130 HA3 GLY 19 HA1 GLY 19 -14.927 -5.322 -6.058
131 H1 SER 1 HN SER 1 -11.949 -3.460 -5.355
132 HA SER 1 HA SER 1 -13.415 -0.949 -5.791
133 HB2 SER 1 HB2 SER 1 -11.911 -1.631 -3.255
134 HB3 SER 1 HB1 SER 1 -12.605 -0.061 -3.649
135 HG SER 1 HG SER 1 -14.646 -1.210 -3.837
136 HA PRO 2 HA PRO 2 -9.150 -1.221 -7.720
137 HB2 PRO 2 HB2 PRO 2 -10.652 0.671 -9.517
138 HB3 PRO 2 HB1 PRO 2 -9.532 -0.642 -9.945
139 HG2 PRO 2 HG2 PRO 2 -12.136 -0.965 -10.240
140 HG3 PRO 2 HG1 PRO 2 -11.135 -2.290 -9.617
141 HD2 PRO 2 HD2 PRO 2 -12.993 -0.463 -8.116
142 HD3 PRO 2 HD1 PRO 2 -12.667 -2.194 -7.864
143 H GLU 3 HN GLU 3 -11.271 1.597 -7.257
144 HA GLU 3 HA GLU 3 -9.203 3.547 -7.201
145 HB2 GLU 3 HB2 GLU 3 -11.682 3.977 -7.531
146 HB3 GLU 3 HB1 GLU 3 -11.872 3.717 -5.794
147 HG2 GLU 3 HG2 GLU 3 -11.591 6.054 -5.970
148 HG3 GLU 3 HG1 GLU 3 -9.984 5.468 -5.524
149 H GLU 4 HN GLU 4 -10.822 1.675 -4.654
150 HA GLU 4 HA GLU 4 -9.641 3.007 -2.471
151 HB2 GLU 4 HB2 GLU 4 -11.545 1.461 -2.253
152 HB3 GLU 4 HB1 GLU 4 -10.489 0.113 -2.673
153 HG2 GLU 4 HG2 GLU 4 -9.106 0.559 -0.710
154 HG3 GLU 4 HG1 GLU 4 -10.101 1.951 -0.302
155 H ARG 5 HN ARG 5 -8.577 0.301 -4.456
156 HA ARG 5 HA ARG 5 -6.302 -0.418 -2.990
157 HB2 ARG 5 HB2 ARG 5 -7.025 -1.886 -4.681
158 HB3 ARG 5 HB1 ARG 5 -7.053 -0.618 -5.905
159 HG2 ARG 5 HG2 ARG 5 -4.411 -1.159 -4.591
160 HG3 ARG 5 HG1 ARG 5 -5.021 -2.411 -5.673
161 HD2 ARG 5 HD2 ARG 5 -5.363 -0.537 -7.413
162 HD3 ARG 5 HD1 ARG 5 -4.404 0.474 -6.351
163 HE ARG 5 HE ARG 5 -2.498 -0.735 -6.934
164 HH11 ARG 5 HH11 ARG 5 -1.403 -2.248 -8.235
165 HH12 ARG 5 HH12 ARG 5 -2.305 -3.428 -9.126
166 HH21 ARG 5 HH21 ARG 5 -5.388 -2.306 -7.990
167 HH22 ARG 5 HH22 ARG 5 -4.566 -3.460 -8.986
168 H ALA 6 HN ALA 6 -6.717 1.950 -5.625
169 HA ALA 6 HA ALA 6 -4.031 2.694 -5.896
170 HB1 ALA 6 HB1 ALA 6 -6.362 4.586 -6.190
171 HB2 ALA 6 HB2 ALA 6 -5.995 3.338 -7.382
172 HB3 ALA 6 HB3 ALA 6 -4.824 4.614 -7.052
173 H GLN 7 HN GLN 7 -6.565 4.030 -3.795
174 HA GLN 7 HA GLN 7 -4.918 6.054 -2.642
175 HB2 GLN 7 HB2 GLN 7 -7.384 4.616 -1.625
176 HB3 GLN 7 HB1 GLN 7 -6.630 5.969 -0.781
177 HG2 GLN 7 HG2 GLN 7 -6.934 7.386 -2.778
178 HG3 GLN 7 HG1 GLN 7 -7.690 6.033 -3.622
179 HE21 GLN 7 HE21 GLN 7 -9.889 6.571 -3.727
180 HE22 GLN 7 HE22 GLN 7 -10.821 7.065 -2.391
181 H LEU 8 HN LEU 8 -5.612 2.683 -1.704
182 HA LEU 8 HA LEU 8 -4.123 2.796 0.717
183 HB2 LEU 8 HB2 LEU 8 -5.008 0.481 -0.984
184 HB3 LEU 8 HB1 LEU 8 -4.193 0.296 0.568
185 HG LEU 8 HG LEU 8 -6.752 1.873 0.165
186 HD11 LEU 8 HD11 LEU 8 -7.110 -0.496 -0.284
187 HD12 LEU 8 HD12 LEU 8 -7.843 -0.063 1.257
188 HD13 LEU 8 HD13 LEU 8 -6.305 -0.924 1.221
189 HD21 LEU 8 HD21 LEU 8 -5.920 2.713 2.165
190 HD22 LEU 8 HD22 LEU 8 -4.996 1.257 2.528
191 HD23 LEU 8 HD23 LEU 8 -6.740 1.285 2.789
192 H CYS 9 HN CYS 9 -3.329 1.897 -2.599
193 HA CYS 9 HA CYS 9 -0.786 0.806 -2.163
194 HB2 CYS 9 HB2 CYS 9 -2.369 1.626 -4.402
195 HB3 CYS 9 HB1 CYS 9 -0.770 2.316 -4.626
196 H THR 10 HN THR 10 -1.828 4.157 -2.570
197 HA THR 10 HA THR 10 0.728 5.365 -2.592
198 HB THR 10 HB THR 10 -1.908 6.406 -1.592
199 HG1 THR 10 HG1 THR 10 -2.304 6.884 -3.613
200 HG21 THR 10 HG21 THR 10 0.706 7.753 -2.205
201 HG22 THR 10 HG22 THR 10 -0.254 7.851 -0.728
202 HG23 THR 10 HG23 THR 10 -0.825 8.630 -2.203
203 H ALA 11 HN ALA 11 -1.510 4.608 0.074
204 HA ALA 11 HA ALA 11 0.074 5.736 2.116
205 HB1 ALA 11 HB1 ALA 11 -2.333 4.953 2.300
206 HB2 ALA 11 HB2 ALA 11 -1.284 4.495 3.642
207 HB3 ALA 11 HB3 ALA 11 -1.704 3.309 2.404
208 H ALA 12 HN ALA 12 -0.058 2.448 0.749
209 HA ALA 12 HA ALA 12 1.901 1.329 2.463
210 HB1 ALA 12 HB1 ALA 12 0.232 0.166 0.830
211 HB2 ALA 12 HB2 ALA 12 1.817 -0.558 1.089
212 HB3 ALA 12 HB3 ALA 12 1.508 0.390 -0.366
213 H GLU 13 HN GLU 13 2.109 2.803 -0.755
214 HA GLU 13 HA GLU 13 4.901 2.418 -1.084
215 HB2 GLU 13 HB2 GLU 13 3.392 2.882 -2.961
216 HB3 GLU 13 HB1 GLU 13 3.050 4.497 -2.312
217 HG2 GLU 13 HG2 GLU 13 5.427 5.101 -2.558
218 HG3 GLU 13 HG1 GLU 13 5.808 3.471 -3.111
219 H LYS 14 HN LYS 14 2.978 5.136 0.098
220 HA LYS 14 HA LYS 14 5.146 6.897 0.543
221 HB2 LYS 14 HB2 LYS 14 2.819 7.662 0.357
222 HB3 LYS 14 HB1 LYS 14 2.416 6.830 1.859
223 HG2 LYS 14 HG2 LYS 14 4.065 8.230 3.069
224 HG3 LYS 14 HG1 LYS 14 4.480 9.042 1.558
225 HD2 LYS 14 HD2 LYS 14 2.149 9.851 1.364
226 HD3 LYS 14 HD1 LYS 14 1.753 9.053 2.887
227 HE2 LYS 14 HE2 LYS 14 3.428 10.435 4.057
228 HE3 LYS 14 HE1 LYS 14 3.834 11.231 2.537
229 HZ1 LYS 14 HZ1 LYS 14 1.047 11.305 2.927
230 HZ2 LYS 14 HZ2 LYS 14 2.137 12.601 2.801
231 HZ3 LYS 14 HZ3 LYS 14 1.812 11.904 4.317
232 H ALA 15 HN ALA 15 3.525 4.500 2.573
233 HA ALA 15 HA ALA 15 4.755 5.137 5.010
234 HB1 ALA 15 HB1 ALA 15 2.876 3.641 4.987
235 HB2 ALA 15 HB2 ALA 15 4.263 2.728 5.586
236 HB3 ALA 15 HB3 ALA 15 3.719 2.518 3.921
237 H ASP 16 HN ASP 16 5.782 3.070 2.354
238 HA ASP 16 HA ASP 16 8.078 1.994 3.612
239 HB2 ASP 16 HB2 ASP 16 7.071 1.084 1.530
240 HB3 ASP 16 HB1 ASP 16 7.637 2.513 0.661
241 H GLU 17 HN GLU 17 7.533 4.884 1.650
242 HA GLU 17 HA GLU 17 10.223 5.718 1.444
243 HB2 GLU 17 HB2 GLU 17 7.626 7.267 1.362
244 HB3 GLU 17 HB1 GLU 17 9.199 7.987 1.018
245 HG2 GLU 17 HG2 GLU 17 9.563 6.393 -0.805
246 HG3 GLU 17 HG1 GLU 17 8.030 5.602 -0.440
247 H LEU 18 HN LEU 18 7.722 6.336 3.870
248 HA LEU 18 HA LEU 18 9.116 8.283 5.352
249 HB2 LEU 18 HB2 LEU 18 7.001 6.298 6.157
250 HB3 LEU 18 HB1 LEU 18 7.613 7.549 7.240
251 HG LEU 18 HG LEU 18 6.412 8.088 4.507
252 HD11 LEU 18 HD11 LEU 18 4.427 8.832 5.725
253 HD12 LEU 18 HD12 LEU 18 5.195 8.417 7.255
254 HD13 LEU 18 HD13 LEU 18 4.777 7.151 6.109
255 HD21 LEU 18 HD21 LEU 18 6.187 10.428 5.814
256 HD22 LEU 18 HD22 LEU 18 7.639 10.008 4.919
257 HD23 LEU 18 HD23 LEU 18 7.598 9.802 6.668
258 H GLY 19 HN GLY 19 9.072 4.752 5.567
259 HA2 GLY 19 HA2 GLY 19 11.307 3.773 6.132
260 HA3 GLY 19 HA1 GLY 19 11.335 4.885 7.495
261 HB11 B74 100 HB11 0AA 100 2.098 -2.261 -0.778
262 HB12 B74 100 HB12 0AA 100 3.529 -3.236 -1.111
263 HG B74 100 HG 0AA 100 0.650 -1.472 -2.762
264 HE1 B74 100 HE1 0AA 100 4.151 -3.818 -3.446
265 HE2 B74 100 HE2 0AA 100 3.123 -0.659 -6.172
266 HZ B74 100 HZ 0AA 100 4.551 -2.597 -5.564
267 HB21 B74 100 HB21 0AA 100 1.212 0.665 -5.792
268 HB22 B74 100 HB22 0AA 100 1.254 1.177 -4.101
Start of MODEL 14
1 H1 SER 1 HN SER 1 8.796 2.727 6.019
2 HA SER 1 HA SER 1 8.952 1.210 8.555
3 HB2 SER 1 HB2 SER 1 6.517 1.505 8.770
4 HB3 SER 1 HB1 SER 1 7.376 3.037 8.854
5 HG SER 1 HG SER 1 5.490 2.953 7.422
6 HA PRO 2 HA PRO 2 8.391 -1.445 4.724
7 HB2 PRO 2 HB2 PRO 2 9.768 -3.638 5.750
8 HB3 PRO 2 HB1 PRO 2 10.518 -2.329 4.813
9 HG2 PRO 2 HG2 PRO 2 10.407 -2.707 7.777
10 HG3 PRO 2 HG1 PRO 2 11.759 -2.176 6.758
11 HD2 PRO 2 HD2 PRO 2 10.323 -0.419 8.181
12 HD3 PRO 2 HD1 PRO 2 10.934 0.010 6.569
13 H GLU 3 HN GLU 3 8.014 -2.254 8.143
14 HA GLU 3 HA GLU 3 6.255 -4.475 7.736
15 HB2 GLU 3 HB2 GLU 3 7.551 -3.995 9.861
16 HB3 GLU 3 HB1 GLU 3 6.397 -2.698 10.182
17 HG2 GLU 3 HG2 GLU 3 5.498 -4.564 11.335
18 HG3 GLU 3 HG1 GLU 3 4.570 -4.490 9.834
19 H GLU 4 HN GLU 4 5.763 -1.008 8.283
20 HA GLU 4 HA GLU 4 2.963 -1.115 8.598
21 HB2 GLU 4 HB2 GLU 4 4.324 0.869 9.135
22 HB3 GLU 4 HB1 GLU 4 4.645 1.104 7.416
23 HG2 GLU 4 HG2 GLU 4 2.262 1.391 6.988
24 HG3 GLU 4 HG1 GLU 4 1.898 1.082 8.682
25 H ARG 5 HN ARG 5 5.037 -0.843 5.783
26 HA ARG 5 HA ARG 5 3.067 -0.457 3.820
27 HB2 ARG 5 HB2 ARG 5 5.294 -0.058 3.225
28 HB3 ARG 5 HB1 ARG 5 5.845 -1.616 3.818
29 HG2 ARG 5 HG2 ARG 5 3.800 -1.633 1.610
30 HG3 ARG 5 HG1 ARG 5 5.430 -1.124 1.184
31 HD2 ARG 5 HD2 ARG 5 6.249 -3.281 2.344
32 HD3 ARG 5 HD1 ARG 5 4.576 -3.785 2.352
33 HE ARG 5 HE ARG 5 5.254 -2.992 -0.265
34 HH11 ARG 5 HH11 ARG 5 5.647 -4.615 -1.795
35 HH12 ARG 5 HH12 ARG 5 6.049 -6.217 -1.272
36 HH21 ARG 5 HH21 ARG 5 5.873 -5.455 2.098
37 HH22 ARG 5 HH22 ARG 5 6.177 -6.691 0.923
38 H ALA 6 HN ALA 6 4.457 -3.437 5.207
39 HA ALA 6 HA ALA 6 3.246 -5.274 3.470
40 HB1 ALA 6 HB1 ALA 6 3.518 -6.900 5.319
41 HB2 ALA 6 HB2 ALA 6 3.884 -5.568 6.417
42 HB3 ALA 6 HB3 ALA 6 4.972 -5.931 5.078
43 H GLN 7 HN GLN 7 2.050 -3.880 6.531
44 HA GLN 7 HA GLN 7 -0.436 -5.319 6.483
45 HB2 GLN 7 HB2 GLN 7 0.325 -2.689 7.808
46 HB3 GLN 7 HB1 GLN 7 -1.172 -3.568 8.117
47 HG2 GLN 7 HG2 GLN 7 1.615 -4.688 8.538
48 HG3 GLN 7 HG1 GLN 7 0.576 -4.061 9.820
49 HE21 GLN 7 HE21 GLN 7 1.554 -6.932 8.529
50 HE22 GLN 7 HE22 GLN 7 0.166 -7.872 8.826
51 H LEU 8 HN LEU 8 0.532 -2.105 5.326
52 HA LEU 8 HA LEU 8 -2.040 -1.308 4.440
53 HB2 LEU 8 HB2 LEU 8 0.713 -0.391 3.641
54 HB3 LEU 8 HB1 LEU 8 -0.774 0.356 3.056
55 HG LEU 8 HG LEU 8 -0.066 0.036 5.991
56 HD11 LEU 8 HD11 LEU 8 0.457 2.423 5.940
57 HD12 LEU 8 HD12 LEU 8 0.094 2.476 4.218
58 HD13 LEU 8 HD13 LEU 8 1.477 1.552 4.794
59 HD21 LEU 8 HD21 LEU 8 -2.402 1.206 4.492
60 HD22 LEU 8 HD22 LEU 8 -1.886 2.009 5.975
61 HD23 LEU 8 HD23 LEU 8 -2.379 0.322 6.019
62 H CYS 9 HN CYS 9 0.617 -3.003 2.875
63 HA CYS 9 HA CYS 9 -0.315 -2.949 0.230
64 HB2 CYS 9 HB2 CYS 9 1.955 -3.791 1.153
65 HB3 CYS 9 HB1 CYS 9 1.122 -5.317 1.430
66 H THR 10 HN THR 10 -0.981 -5.130 2.917
67 HA THR 10 HA THR 10 -2.549 -7.043 1.550
68 HB THR 10 HB THR 10 -2.684 -6.089 4.403
69 HG1 THR 10 HG1 THR 10 -0.680 -6.918 3.926
70 HG21 THR 10 HG21 THR 10 -4.689 -7.279 3.994
71 HG22 THR 10 HG22 THR 10 -3.598 -8.440 4.750
72 HG23 THR 10 HG23 THR 10 -3.859 -8.481 3.005
73 H ALA 11 HN ALA 11 -3.418 -4.019 3.229
74 HA ALA 11 HA ALA 11 -6.206 -4.269 2.876
75 HB1 ALA 11 HB1 ALA 11 -6.341 -1.962 3.414
76 HB2 ALA 11 HB2 ALA 11 -4.727 -1.638 2.781
77 HB3 ALA 11 HB3 ALA 11 -4.920 -2.543 4.283
78 H ALA 12 HN ALA 12 -3.709 -2.772 0.810
79 HA ALA 12 HA ALA 12 -5.496 -1.904 -1.227
80 HB1 ALA 12 HB1 ALA 12 -2.529 -2.460 -1.191
81 HB2 ALA 12 HB2 ALA 12 -3.347 -0.897 -1.198
82 HB3 ALA 12 HB3 ALA 12 -3.366 -1.908 -2.643
83 H GLU 13 HN GLU 13 -3.546 -4.838 -0.818
84 HA GLU 13 HA GLU 13 -4.197 -6.033 -3.303
85 HB2 GLU 13 HB2 GLU 13 -2.284 -6.730 -1.923
86 HB3 GLU 13 HB1 GLU 13 -3.392 -7.327 -0.674
87 HG2 GLU 13 HG2 GLU 13 -4.339 -8.944 -2.275
88 HG3 GLU 13 HG1 GLU 13 -3.300 -8.315 -3.553
89 H LYS 14 HN LYS 14 -5.587 -6.321 -0.078
90 HA LYS 14 HA LYS 14 -7.540 -8.259 -0.687
91 HB2 LYS 14 HB2 LYS 14 -6.869 -7.763 1.604
92 HB3 LYS 14 HB1 LYS 14 -7.517 -6.131 1.457
93 HG2 LYS 14 HG2 LYS 14 -9.776 -7.014 1.144
94 HG3 LYS 14 HG1 LYS 14 -9.156 -8.664 1.089
95 HD2 LYS 14 HD2 LYS 14 -10.037 -8.355 3.289
96 HD3 LYS 14 HD1 LYS 14 -8.285 -8.290 3.449
97 HE2 LYS 14 HE2 LYS 14 -8.319 -5.873 3.570
98 HE3 LYS 14 HE1 LYS 14 -10.036 -5.831 3.175
99 HZ1 LYS 14 HZ1 LYS 14 -10.266 -5.788 5.390
100 HZ2 LYS 14 HZ2 LYS 14 -8.718 -6.424 5.680
101 HZ3 LYS 14 HZ3 LYS 14 -10.006 -7.461 5.292
102 H ALA 15 HN ALA 15 -7.554 -4.730 -0.814
103 HA ALA 15 HA ALA 15 -10.288 -4.358 -1.333
104 HB1 ALA 15 HB1 ALA 15 -8.503 -2.599 -0.772
105 HB2 ALA 15 HB2 ALA 15 -9.714 -2.149 -1.971
106 HB3 ALA 15 HB3 ALA 15 -8.100 -2.635 -2.489
107 H ASP 16 HN ASP 16 -7.567 -5.019 -3.479
108 HA ASP 16 HA ASP 16 -8.911 -4.661 -5.935
109 HB2 ASP 16 HB2 ASP 16 -6.564 -6.396 -5.147
110 HB3 ASP 16 HB1 ASP 16 -7.148 -6.278 -6.808
111 H GLU 17 HN GLU 17 -8.569 -7.487 -3.808
112 HA GLU 17 HA GLU 17 -9.849 -9.339 -5.518
113 HB2 GLU 17 HB2 GLU 17 -8.492 -9.996 -3.561
114 HB3 GLU 17 HB1 GLU 17 -9.717 -9.312 -2.489
115 HG2 GLU 17 HG2 GLU 17 -11.382 -10.872 -3.360
116 HG3 GLU 17 HG1 GLU 17 -10.206 -11.536 -4.493
117 H LEU 18 HN LEU 18 -11.075 -7.158 -3.005
118 HA LEU 18 HA LEU 18 -13.740 -8.077 -2.989
119 HB2 LEU 18 HB2 LEU 18 -12.573 -5.378 -2.331
120 HB3 LEU 18 HB1 LEU 18 -14.259 -5.808 -2.051
121 HG LEU 18 HG LEU 18 -11.892 -7.331 -0.920
122 HD11 LEU 18 HD11 LEU 18 -12.462 -6.252 1.204
123 HD12 LEU 18 HD12 LEU 18 -13.755 -5.354 0.409
124 HD13 LEU 18 HD13 LEU 18 -12.075 -5.043 -0.017
125 HD21 LEU 18 HD21 LEU 18 -13.618 -8.888 -0.834
126 HD22 LEU 18 HD22 LEU 18 -14.878 -7.656 -0.771
127 HD23 LEU 18 HD23 LEU 18 -13.935 -8.031 0.670
128 H GLY 19 HN GLY 19 -12.124 -5.587 -4.926
129 HA2 GLY 19 HA2 GLY 19 -12.847 -5.355 -7.262
130 HA3 GLY 19 HA1 GLY 19 -14.509 -5.509 -6.704
131 H1 SER 1 HN SER 1 -11.805 -3.552 -5.444
132 HA SER 1 HA SER 1 -13.330 -1.091 -6.041
133 HB2 SER 1 HB2 SER 1 -12.588 -0.210 -3.867
134 HB3 SER 1 HB1 SER 1 -13.626 -1.620 -3.684
135 HG SER 1 HG SER 1 -11.599 -1.575 -2.431
136 HA PRO 2 HA PRO 2 -8.931 -1.085 -7.665
137 HB2 PRO 2 HB2 PRO 2 -9.479 0.543 -9.853
138 HB3 PRO 2 HB1 PRO 2 -9.568 -1.230 -9.874
139 HG2 PRO 2 HG2 PRO 2 -11.766 0.767 -9.542
140 HG3 PRO 2 HG1 PRO 2 -11.735 -0.729 -10.496
141 HD2 PRO 2 HD2 PRO 2 -12.971 -0.618 -8.117
142 HD3 PRO 2 HD1 PRO 2 -12.113 -2.089 -8.627
143 H GLU 3 HN GLU 3 -11.221 1.580 -7.297
144 HA GLU 3 HA GLU 3 -9.257 3.657 -7.173
145 HB2 GLU 3 HB2 GLU 3 -11.728 3.987 -7.637
146 HB3 GLU 3 HB1 GLU 3 -12.012 3.684 -5.921
147 HG2 GLU 3 HG2 GLU 3 -11.831 6.041 -6.059
148 HG3 GLU 3 HG1 GLU 3 -10.242 5.517 -5.495
149 H GLU 4 HN GLU 4 -10.883 1.650 -4.740
150 HA GLU 4 HA GLU 4 -9.904 3.016 -2.479
151 HB2 GLU 4 HB2 GLU 4 -11.702 1.330 -2.386
152 HB3 GLU 4 HB1 GLU 4 -10.528 0.071 -2.775
153 HG2 GLU 4 HG2 GLU 4 -9.281 0.568 -0.742
154 HG3 GLU 4 HG1 GLU 4 -10.377 1.894 -0.365
155 H ARG 5 HN ARG 5 -8.600 0.399 -4.423
156 HA ARG 5 HA ARG 5 -6.317 -0.188 -2.907
157 HB2 ARG 5 HB2 ARG 5 -6.933 -1.702 -4.584
158 HB3 ARG 5 HB1 ARG 5 -7.036 -0.455 -5.816
159 HG2 ARG 5 HG2 ARG 5 -4.363 -0.850 -4.498
160 HG3 ARG 5 HG1 ARG 5 -4.902 -2.119 -5.593
161 HD2 ARG 5 HD2 ARG 5 -5.355 -0.234 -7.307
162 HD3 ARG 5 HD1 ARG 5 -4.440 0.802 -6.236
163 HE ARG 5 HE ARG 5 -2.927 -1.521 -6.739
164 HH11 ARG 5 HH11 ARG 5 -1.215 -1.371 -8.214
165 HH12 ARG 5 HH12 ARG 5 -1.176 -0.077 -9.364
166 HH21 ARG 5 HH21 ARG 5 -4.131 1.351 -8.268
167 HH22 ARG 5 HH22 ARG 5 -2.820 1.458 -9.397
168 H ALA 6 HN ALA 6 -6.857 2.204 -5.498
169 HA ALA 6 HA ALA 6 -4.201 3.045 -5.819
170 HB1 ALA 6 HB1 ALA 6 -5.166 5.137 -6.698
171 HB2 ALA 6 HB2 ALA 6 -6.740 4.680 -6.046
172 HB3 ALA 6 HB3 ALA 6 -6.009 3.727 -7.338
173 H GLN 7 HN GLN 7 -6.732 4.207 -3.607
174 HA GLN 7 HA GLN 7 -5.085 6.220 -2.390
175 HB2 GLN 7 HB2 GLN 7 -7.539 4.752 -1.354
176 HB3 GLN 7 HB1 GLN 7 -6.807 6.152 -0.572
177 HG2 GLN 7 HG2 GLN 7 -7.869 6.113 -3.411
178 HG3 GLN 7 HG1 GLN 7 -8.728 6.784 -2.023
179 HE21 GLN 7 HE21 GLN 7 -6.933 7.768 -4.606
180 HE22 GLN 7 HE22 GLN 7 -6.214 9.164 -3.945
181 H LEU 8 HN LEU 8 -5.788 2.827 -1.592
182 HA LEU 8 HA LEU 8 -4.317 2.805 0.845
183 HB2 LEU 8 HB2 LEU 8 -5.196 0.586 -0.986
184 HB3 LEU 8 HB1 LEU 8 -4.382 0.312 0.552
185 HG LEU 8 HG LEU 8 -6.943 1.909 0.241
186 HD11 LEU 8 HD11 LEU 8 -8.067 -0.070 1.144
187 HD12 LEU 8 HD12 LEU 8 -6.530 -0.927 1.197
188 HD13 LEU 8 HD13 LEU 8 -7.227 -0.471 -0.355
189 HD21 LEU 8 HD21 LEU 8 -5.195 1.134 2.569
190 HD22 LEU 8 HD22 LEU 8 -6.938 1.179 2.825
191 HD23 LEU 8 HD23 LEU 8 -6.093 2.626 2.292
192 H CYS 9 HN CYS 9 -3.497 2.121 -2.502
193 HA CYS 9 HA CYS 9 -0.980 0.938 -2.114
194 HB2 CYS 9 HB2 CYS 9 -2.347 1.174 -4.294
195 HB3 CYS 9 HB1 CYS 9 -1.618 2.771 -4.425
196 H THR 10 HN THR 10 -1.990 4.298 -2.380
197 HA THR 10 HA THR 10 0.550 5.531 -2.391
198 HB THR 10 HB THR 10 -2.085 6.502 -1.306
199 HG1 THR 10 HG1 THR 10 -2.228 6.035 -3.471
200 HG21 THR 10 HG21 THR 10 -0.431 7.936 -0.415
201 HG22 THR 10 HG22 THR 10 -1.044 8.764 -1.846
202 HG23 THR 10 HG23 THR 10 0.501 7.914 -1.914
203 H ALA 11 HN ALA 11 -1.619 4.607 0.278
204 HA ALA 11 HA ALA 11 -0.055 5.705 2.349
205 HB1 ALA 11 HB1 ALA 11 -1.350 4.377 3.834
206 HB2 ALA 11 HB2 ALA 11 -1.661 3.160 2.596
207 HB3 ALA 11 HB3 ALA 11 -2.432 4.743 2.490
208 H ALA 12 HN ALA 12 -0.049 2.471 0.844
209 HA ALA 12 HA ALA 12 2.025 1.394 2.463
210 HB1 ALA 12 HB1 ALA 12 0.948 0.658 -0.259
211 HB2 ALA 12 HB2 ALA 12 0.670 -0.158 1.279
212 HB3 ALA 12 HB3 ALA 12 2.255 -0.239 0.512
213 H GLU 13 HN GLU 13 2.015 2.994 -0.701
214 HA GLU 13 HA GLU 13 4.789 2.718 -1.225
215 HB2 GLU 13 HB2 GLU 13 3.128 3.243 -2.962
216 HB3 GLU 13 HB1 GLU 13 2.823 4.818 -2.207
217 HG2 GLU 13 HG2 GLU 13 5.172 5.464 -2.586
218 HG3 GLU 13 HG1 GLU 13 5.516 3.877 -3.273
219 H LYS 14 HN LYS 14 2.874 5.289 0.241
220 HA LYS 14 HA LYS 14 4.975 7.124 0.643
221 HB2 LYS 14 HB2 LYS 14 2.628 7.787 0.724
222 HB3 LYS 14 HB1 LYS 14 2.378 6.785 2.150
223 HG2 LYS 14 HG2 LYS 14 3.951 8.148 3.433
224 HG3 LYS 14 HG1 LYS 14 4.384 9.062 1.988
225 HD2 LYS 14 HD2 LYS 14 2.853 10.430 3.212
226 HD3 LYS 14 HD1 LYS 14 1.945 9.773 1.853
227 HE2 LYS 14 HE2 LYS 14 0.902 8.111 3.265
228 HE3 LYS 14 HE1 LYS 14 1.948 8.537 4.621
229 HZ1 LYS 14 HZ1 LYS 14 0.239 9.853 5.177
230 HZ2 LYS 14 HZ2 LYS 14 -0.420 9.855 3.612
231 HZ3 LYS 14 HZ3 LYS 14 0.862 10.901 3.997
232 H ALA 15 HN ALA 15 3.680 4.500 2.619
233 HA ALA 15 HA ALA 15 5.122 5.017 4.973
234 HB1 ALA 15 HB1 ALA 15 3.206 3.351 4.596
235 HB2 ALA 15 HB2 ALA 15 4.522 2.825 5.646
236 HB3 ALA 15 HB3 ALA 15 4.441 2.253 3.980
237 H ASP 16 HN ASP 16 5.966 3.217 2.060
238 HA ASP 16 HA ASP 16 8.394 2.106 2.978
239 HB2 ASP 16 HB2 ASP 16 7.438 2.877 0.216
240 HB3 ASP 16 HB1 ASP 16 8.992 2.091 0.501
241 H GLU 17 HN GLU 17 7.638 5.217 1.439
242 HA GLU 17 HA GLU 17 10.307 6.108 1.175
243 HB2 GLU 17 HB2 GLU 17 8.400 7.147 0.000
244 HB3 GLU 17 HB1 GLU 17 7.779 7.737 1.545
245 HG2 GLU 17 HG2 GLU 17 9.813 9.041 1.893
246 HG3 GLU 17 HG1 GLU 17 10.499 8.423 0.392
247 H LEU 18 HN LEU 18 7.927 6.421 3.782
248 HA LEU 18 HA LEU 18 9.418 8.151 5.434
249 HB2 LEU 18 HB2 LEU 18 7.313 6.101 6.099
250 HB3 LEU 18 HB1 LEU 18 7.983 7.228 7.277
251 HG LEU 18 HG LEU 18 6.659 8.057 4.676
252 HD11 LEU 18 HD11 LEU 18 4.748 8.688 6.073
253 HD12 LEU 18 HD12 LEU 18 5.583 8.079 7.501
254 HD13 LEU 18 HD13 LEU 18 5.087 6.967 6.230
255 HD21 LEU 18 HD21 LEU 18 7.946 9.911 5.238
256 HD22 LEU 18 HD22 LEU 18 7.939 9.536 6.961
257 HD23 LEU 18 HD23 LEU 18 6.517 10.255 6.206
258 H GLY 19 HN GLY 19 9.317 4.616 5.215
259 HA2 GLY 19 HA2 GLY 19 11.431 3.419 5.573
260 HA3 GLY 19 HA1 GLY 19 11.754 4.502 6.920
261 HB11 B74 100 HB11 0AA 100 1.986 -2.550 -0.770
262 HB12 B74 100 HB12 0AA 100 3.321 -3.551 -1.349
263 HG B74 100 HG 0AA 100 0.308 -1.678 -2.247
264 HE1 B74 100 HE1 0AA 100 3.595 -4.035 -3.695
265 HE2 B74 100 HE2 0AA 100 1.315 -1.609 -6.427
266 HZ B74 100 HZ 0AA 100 3.206 -3.163 -5.989
267 HB21 B74 100 HB21 0AA 100 -1.265 -0.806 -3.862
268 HB22 B74 100 HB22 0AA 100 -0.983 -0.956 -5.600
Start of MODEL 15
1 H1 SER 1 HN SER 1 8.881 2.513 5.572
2 HA SER 1 HA SER 1 8.931 1.130 8.178
3 HB2 SER 1 HB2 SER 1 7.564 3.146 8.408
4 HB3 SER 1 HB1 SER 1 6.598 2.652 7.019
5 HG SER 1 HG SER 1 6.768 0.600 8.672
6 HA PRO 2 HA PRO 2 7.933 -1.623 4.496
7 HB2 PRO 2 HB2 PRO 2 9.280 -3.834 5.535
8 HB3 PRO 2 HB1 PRO 2 10.003 -2.631 4.446
9 HG2 PRO 2 HG2 PRO 2 10.168 -2.818 7.425
10 HG3 PRO 2 HG1 PRO 2 11.436 -2.432 6.246
11 HD2 PRO 2 HD2 PRO 2 10.261 -0.502 7.667
12 HD3 PRO 2 HD1 PRO 2 10.701 -0.227 5.970
13 H GLU 3 HN GLU 3 7.781 -2.167 7.975
14 HA GLU 3 HA GLU 3 5.926 -4.337 7.924
15 HB2 GLU 3 HB2 GLU 3 6.626 -2.269 10.016
16 HB3 GLU 3 HB1 GLU 3 5.534 -3.628 10.310
17 HG2 GLU 3 HG2 GLU 3 7.255 -5.226 9.863
18 HG3 GLU 3 HG1 GLU 3 8.328 -3.983 9.211
19 H GLU 4 HN GLU 4 5.600 -0.814 8.099
20 HA GLU 4 HA GLU 4 2.773 -0.822 8.434
21 HB2 GLU 4 HB2 GLU 4 4.133 1.147 8.958
22 HB3 GLU 4 HB1 GLU 4 4.578 1.306 7.258
23 HG2 GLU 4 HG2 GLU 4 2.244 1.671 6.652
24 HG3 GLU 4 HG1 GLU 4 1.746 1.410 8.323
25 H ARG 5 HN ARG 5 4.915 -0.688 5.627
26 HA ARG 5 HA ARG 5 2.946 -0.323 3.662
27 HB2 ARG 5 HB2 ARG 5 5.187 0.012 3.031
28 HB3 ARG 5 HB1 ARG 5 5.710 -1.547 3.669
29 HG2 ARG 5 HG2 ARG 5 3.630 -1.655 1.508
30 HG3 ARG 5 HG1 ARG 5 5.226 -1.080 1.016
31 HD2 ARG 5 HD2 ARG 5 6.290 -3.093 1.907
32 HD3 ARG 5 HD1 ARG 5 4.749 -3.675 2.526
33 HE ARG 5 HE ARG 5 4.626 -3.184 -0.301
34 HH11 ARG 5 HH11 ARG 5 4.526 -5.018 -1.644
35 HH12 ARG 5 HH12 ARG 5 4.972 -6.570 -1.015
36 HH21 ARG 5 HH21 ARG 5 5.705 -5.365 2.155
37 HH22 ARG 5 HH22 ARG 5 5.641 -6.766 1.139
38 H ALA 6 HN ALA 6 4.300 -3.295 5.084
39 HA ALA 6 HA ALA 6 2.977 -5.100 3.411
40 HB1 ALA 6 HB1 ALA 6 4.806 -5.572 5.115
41 HB2 ALA 6 HB2 ALA 6 3.507 -6.762 5.019
42 HB3 ALA 6 HB3 ALA 6 3.532 -5.586 6.333
43 H GLN 7 HN GLN 7 1.938 -3.687 6.511
44 HA GLN 7 HA GLN 7 -0.525 -5.120 6.637
45 HB2 GLN 7 HB2 GLN 7 0.557 -3.920 8.549
46 HB3 GLN 7 HB1 GLN 7 0.126 -2.392 7.783
47 HG2 GLN 7 HG2 GLN 7 -2.259 -3.009 7.872
48 HG3 GLN 7 HG1 GLN 7 -1.830 -4.538 8.641
49 HE21 GLN 7 HE21 GLN 7 -2.513 -4.307 10.787
50 HE22 GLN 7 HE22 GLN 7 -2.109 -2.991 11.787
51 H LEU 8 HN LEU 8 0.344 -1.931 5.331
52 HA LEU 8 HA LEU 8 -2.294 -1.223 4.538
53 HB2 LEU 8 HB2 LEU 8 0.455 -0.189 4.022
54 HB3 LEU 8 HB1 LEU 8 -0.803 0.311 2.902
55 HG LEU 8 HG LEU 8 -0.400 1.851 4.908
56 HD11 LEU 8 HD11 LEU 8 -3.243 0.848 4.941
57 HD12 LEU 8 HD12 LEU 8 -2.592 1.595 3.486
58 HD13 LEU 8 HD13 LEU 8 -2.640 2.501 4.994
59 HD21 LEU 8 HD21 LEU 8 -2.064 -0.065 6.532
60 HD22 LEU 8 HD22 LEU 8 -0.994 1.226 7.066
61 HD23 LEU 8 HD23 LEU 8 -0.318 -0.282 6.471
62 H CYS 9 HN CYS 9 0.358 -2.874 2.905
63 HA CYS 9 HA CYS 9 -0.765 -2.956 0.330
64 HB2 CYS 9 HB2 CYS 9 1.311 -4.479 1.818
65 HB3 CYS 9 HB1 CYS 9 0.645 -5.275 0.394
66 H THR 10 HN THR 10 -1.231 -5.008 3.167
67 HA THR 10 HA THR 10 -2.756 -7.038 1.930
68 HB THR 10 HB THR 10 -2.909 -5.933 4.724
69 HG1 THR 10 HG1 THR 10 -1.116 -6.943 4.998
70 HG21 THR 10 HG21 THR 10 -3.923 -8.484 3.489
71 HG22 THR 10 HG22 THR 10 -4.855 -7.254 4.346
72 HG23 THR 10 HG23 THR 10 -3.717 -8.274 5.228
73 H ALA 11 HN ALA 11 -3.736 -3.985 3.505
74 HA ALA 11 HA ALA 11 -6.511 -4.379 3.139
75 HB1 ALA 11 HB1 ALA 11 -5.844 -2.647 4.623
76 HB2 ALA 11 HB2 ALA 11 -6.588 -1.830 3.250
77 HB3 ALA 11 HB3 ALA 11 -4.832 -1.887 3.398
78 H ALA 12 HN ALA 12 -4.084 -2.751 1.091
79 HA ALA 12 HA ALA 12 -5.930 -2.010 -0.956
80 HB1 ALA 12 HB1 ALA 12 -3.152 -1.642 -0.411
81 HB2 ALA 12 HB2 ALA 12 -4.107 -0.849 -1.658
82 HB3 ALA 12 HB3 ALA 12 -3.256 -2.348 -2.022
83 H GLU 13 HN GLU 13 -3.742 -4.749 -0.527
84 HA GLU 13 HA GLU 13 -4.196 -5.968 -3.023
85 HB2 GLU 13 HB2 GLU 13 -2.294 -6.528 -1.577
86 HB3 GLU 13 HB1 GLU 13 -3.397 -7.218 -0.370
87 HG2 GLU 13 HG2 GLU 13 -4.158 -8.890 -2.019
88 HG3 GLU 13 HG1 GLU 13 -3.127 -8.169 -3.251
89 H LYS 14 HN LYS 14 -5.722 -6.429 0.142
90 HA LYS 14 HA LYS 14 -7.481 -8.485 -0.670
91 HB2 LYS 14 HB2 LYS 14 -6.985 -8.045 1.676
92 HB3 LYS 14 HB1 LYS 14 -7.743 -6.458 1.564
93 HG2 LYS 14 HG2 LYS 14 -9.904 -7.536 1.003
94 HG3 LYS 14 HG1 LYS 14 -9.131 -9.121 1.085
95 HD2 LYS 14 HD2 LYS 14 -8.592 -8.726 3.466
96 HD3 LYS 14 HD1 LYS 14 -9.379 -7.148 3.377
97 HE2 LYS 14 HE2 LYS 14 -11.509 -8.233 2.778
98 HE3 LYS 14 HE1 LYS 14 -10.729 -9.813 2.847
99 HZ1 LYS 14 HZ1 LYS 14 -11.133 -9.852 5.006
100 HZ2 LYS 14 HZ2 LYS 14 -11.810 -8.295 4.953
101 HZ3 LYS 14 HZ3 LYS 14 -10.143 -8.492 5.221
102 H ALA 15 HN ALA 15 -7.844 -4.960 -0.503
103 HA ALA 15 HA ALA 15 -10.541 -4.855 -1.309
104 HB1 ALA 15 HB1 ALA 15 -9.254 -2.969 -0.281
105 HB2 ALA 15 HB2 ALA 15 -10.151 -2.508 -1.728
106 HB3 ALA 15 HB3 ALA 15 -8.410 -2.772 -1.817
107 H ASP 16 HN ASP 16 -7.537 -4.905 -3.129
108 HA ASP 16 HA ASP 16 -8.577 -4.319 -5.671
109 HB2 ASP 16 HB2 ASP 16 -6.168 -4.343 -5.164
110 HB3 ASP 16 HB1 ASP 16 -6.231 -6.095 -4.960
111 H GLU 17 HN GLU 17 -8.193 -7.419 -3.969
112 HA GLU 17 HA GLU 17 -9.047 -9.070 -6.087
113 HB2 GLU 17 HB2 GLU 17 -7.859 -9.903 -4.085
114 HB3 GLU 17 HB1 GLU 17 -9.274 -9.522 -3.100
115 HG2 GLU 17 HG2 GLU 17 -10.632 -11.073 -4.415
116 HG3 GLU 17 HG1 GLU 17 -9.255 -11.433 -5.453
117 H LEU 18 HN LEU 18 -10.793 -7.445 -3.463
118 HA LEU 18 HA LEU 18 -13.307 -8.627 -3.917
119 HB2 LEU 18 HB2 LEU 18 -12.547 -5.962 -2.741
120 HB3 LEU 18 HB1 LEU 18 -14.197 -6.584 -2.750
121 HG LEU 18 HG LEU 18 -11.824 -8.047 -1.553
122 HD11 LEU 18 HD11 LEU 18 -13.921 -6.255 -0.336
123 HD12 LEU 18 HD12 LEU 18 -12.169 -6.104 -0.230
124 HD13 LEU 18 HD13 LEU 18 -12.994 -7.409 0.619
125 HD21 LEU 18 HD21 LEU 18 -13.937 -9.153 -0.339
126 HD22 LEU 18 HD22 LEU 18 -13.383 -9.736 -1.903
127 HD23 LEU 18 HD23 LEU 18 -14.761 -8.642 -1.814
128 H GLY 19 HN GLY 19 -11.792 -5.739 -5.276
129 HA2 GLY 19 HA2 GLY 19 -12.301 -5.315 -7.668
130 HA3 GLY 19 HA1 GLY 19 -13.997 -5.570 -7.272
131 H1 SER 1 HN SER 1 -11.327 -3.640 -5.860
132 HA SER 1 HA SER 1 -12.955 -1.214 -6.192
133 HB2 SER 1 HB2 SER 1 -13.362 -2.015 -3.918
134 HB3 SER 1 HB1 SER 1 -11.624 -2.046 -3.616
135 HG SER 1 HG SER 1 -12.147 0.299 -4.627
136 HA PRO 2 HA PRO 2 -8.446 -0.849 -7.484
137 HB2 PRO 2 HB2 PRO 2 -8.998 0.839 -9.634
138 HB3 PRO 2 HB1 PRO 2 -8.885 -0.930 -9.740
139 HG2 PRO 2 HG2 PRO 2 -11.315 0.794 -9.505
140 HG3 PRO 2 HG1 PRO 2 -11.041 -0.640 -10.514
141 HD2 PRO 2 HD2 PRO 2 -12.461 -0.804 -8.257
142 HD3 PRO 2 HD1 PRO 2 -11.378 -2.126 -8.738
143 H GLU 3 HN GLU 3 -11.007 1.546 -7.113
144 HA GLU 3 HA GLU 3 -9.330 3.832 -6.788
145 HB2 GLU 3 HB2 GLU 3 -12.146 3.199 -5.888
146 HB3 GLU 3 HB1 GLU 3 -11.388 4.784 -5.690
147 HG2 GLU 3 HG2 GLU 3 -11.119 5.049 -8.052
148 HG3 GLU 3 HG1 GLU 3 -11.545 3.360 -8.353
149 H GLU 4 HN GLU 4 -10.727 1.465 -4.553
150 HA GLU 4 HA GLU 4 -9.796 2.745 -2.187
151 HB2 GLU 4 HB2 GLU 4 -11.575 1.063 -2.130
152 HB3 GLU 4 HB1 GLU 4 -10.443 -0.172 -2.683
153 HG2 GLU 4 HG2 GLU 4 -9.100 0.119 -0.670
154 HG3 GLU 4 HG1 GLU 4 -10.143 1.434 -0.135
155 H ARG 5 HN ARG 5 -8.471 0.265 -4.323
156 HA ARG 5 HA ARG 5 -6.178 -0.340 -2.828
157 HB2 ARG 5 HB2 ARG 5 -6.743 -1.799 -4.586
158 HB3 ARG 5 HB1 ARG 5 -6.869 -0.492 -5.766
159 HG2 ARG 5 HG2 ARG 5 -4.186 -0.800 -4.462
160 HG3 ARG 5 HG1 ARG 5 -4.677 -2.120 -5.527
161 HD2 ARG 5 HD2 ARG 5 -5.075 -0.553 -7.370
162 HD3 ARG 5 HD1 ARG 5 -4.682 0.812 -6.331
163 HE ARG 5 HE ARG 5 -2.532 -1.092 -6.420
164 HH11 ARG 5 HH11 ARG 5 -0.672 -0.468 -7.573
165 HH12 ARG 5 HH12 ARG 5 -0.756 0.851 -8.693
166 HH21 ARG 5 HH21 ARG 5 -4.119 1.474 -8.108
167 HH22 ARG 5 HH22 ARG 5 -2.711 1.953 -8.996
168 H ALA 6 HN ALA 6 -6.743 2.116 -5.345
169 HA ALA 6 HA ALA 6 -4.112 3.037 -5.539
170 HB1 ALA 6 HB1 ALA 6 -6.104 3.621 -7.012
171 HB2 ALA 6 HB2 ALA 6 -5.011 4.950 -6.622
172 HB3 ALA 6 HB3 ALA 6 -6.549 4.797 -5.775
173 H GLN 7 HN GLN 7 -6.749 4.124 -3.422
174 HA GLN 7 HA GLN 7 -5.250 6.192 -2.160
175 HB2 GLN 7 HB2 GLN 7 -7.740 5.980 -2.086
176 HB3 GLN 7 HB1 GLN 7 -7.555 4.583 -1.026
177 HG2 GLN 7 HG2 GLN 7 -6.364 5.979 0.622
178 HG3 GLN 7 HG1 GLN 7 -6.544 7.379 -0.437
179 HE21 GLN 7 HE21 GLN 7 -8.090 8.679 0.582
180 HE22 GLN 7 HE22 GLN 7 -9.602 8.123 1.131
181 H LEU 8 HN LEU 8 -5.766 2.760 -1.389
182 HA LEU 8 HA LEU 8 -4.341 2.860 1.086
183 HB2 LEU 8 HB2 LEU 8 -5.515 0.757 -0.667
184 HB3 LEU 8 HB1 LEU 8 -4.239 0.227 0.418
185 HG LEU 8 HG LEU 8 -6.615 0.045 1.325
186 HD11 LEU 8 HD11 LEU 8 -5.015 1.893 3.087
187 HD12 LEU 8 HD12 LEU 8 -4.390 0.293 2.696
188 HD13 LEU 8 HD13 LEU 8 -5.938 0.456 3.517
189 HD21 LEU 8 HD21 LEU 8 -6.500 2.991 1.922
190 HD22 LEU 8 HD22 LEU 8 -7.891 1.917 1.814
191 HD23 LEU 8 HD23 LEU 8 -7.096 2.469 0.347
192 H CYS 9 HN CYS 9 -3.451 2.140 -2.247
193 HA CYS 9 HA CYS 9 -0.854 1.165 -1.763
194 HB2 CYS 9 HB2 CYS 9 -2.377 2.213 -4.059
195 HB3 CYS 9 HB1 CYS 9 -0.642 2.474 -4.197
196 H THR 10 HN THR 10 -2.121 4.443 -2.060
197 HA THR 10 HA THR 10 0.337 5.825 -2.132
198 HB THR 10 HB THR 10 -2.302 6.644 -0.943
199 HG1 THR 10 HG1 THR 10 -2.898 6.874 -2.923
200 HG21 THR 10 HG21 THR 10 0.135 8.215 -1.760
201 HG22 THR 10 HG22 THR 10 -0.618 8.151 -0.166
202 HG23 THR 10 HG23 THR 10 -1.447 8.950 -1.503
203 H ALA 11 HN ALA 11 -1.706 4.845 0.623
204 HA ALA 11 HA ALA 11 -0.077 6.004 2.609
205 HB1 ALA 11 HB1 ALA 11 -2.268 5.299 3.226
206 HB2 ALA 11 HB2 ALA 11 -1.156 4.239 4.093
207 HB3 ALA 11 HB3 ALA 11 -1.977 3.663 2.642
208 H ALA 12 HN ALA 12 -0.100 2.729 1.190
209 HA ALA 12 HA ALA 12 2.066 1.760 2.773
210 HB1 ALA 12 HB1 ALA 12 0.263 0.697 0.856
211 HB2 ALA 12 HB2 ALA 12 1.433 -0.201 1.817
212 HB3 ALA 12 HB3 ALA 12 1.876 0.386 0.215
213 H GLU 13 HN GLU 13 1.845 3.180 -0.457
214 HA GLU 13 HA GLU 13 4.557 2.852 -1.174
215 HB2 GLU 13 HB2 GLU 13 2.775 3.359 -2.799
216 HB3 GLU 13 HB1 GLU 13 2.568 4.967 -2.082
217 HG2 GLU 13 HG2 GLU 13 4.901 5.523 -2.659
218 HG3 GLU 13 HG1 GLU 13 5.146 3.904 -3.308
219 H LYS 14 HN LYS 14 2.807 5.533 0.341
220 HA LYS 14 HA LYS 14 5.020 7.281 0.516
221 HB2 LYS 14 HB2 LYS 14 2.719 8.060 0.733
222 HB3 LYS 14 HB1 LYS 14 2.517 7.124 2.212
223 HG2 LYS 14 HG2 LYS 14 4.315 8.449 3.288
224 HG3 LYS 14 HG1 LYS 14 4.532 9.362 1.792
225 HD2 LYS 14 HD2 LYS 14 2.202 10.174 1.962
226 HD3 LYS 14 HD1 LYS 14 2.004 9.272 3.466
227 HE2 LYS 14 HE2 LYS 14 3.820 10.575 4.500
228 HE3 LYS 14 HE1 LYS 14 4.041 11.470 2.997
229 HZ1 LYS 14 HZ1 LYS 14 2.466 12.851 3.664
230 HZ2 LYS 14 HZ2 LYS 14 2.189 11.932 5.066
231 HZ3 LYS 14 HZ3 LYS 14 1.341 11.584 3.635
232 H ALA 15 HN ALA 15 3.664 4.907 2.777
233 HA ALA 15 HA ALA 15 5.431 5.418 4.911
234 HB1 ALA 15 HB1 ALA 15 3.300 4.100 5.052
235 HB2 ALA 15 HB2 ALA 15 4.681 3.315 5.818
236 HB3 ALA 15 HB3 ALA 15 4.127 2.777 4.233
237 H ASP 16 HN ASP 16 5.646 3.294 2.120
238 HA ASP 16 HA ASP 16 7.934 1.848 2.872
239 HB2 ASP 16 HB2 ASP 16 6.500 1.223 0.972
240 HB3 ASP 16 HB1 ASP 16 7.040 2.656 0.095
241 H GLU 17 HN GLU 17 7.597 4.922 1.115
242 HA GLU 17 HA GLU 17 10.335 5.293 0.566
243 HB2 GLU 17 HB2 GLU 17 8.528 6.552 -0.556
244 HB3 GLU 17 HB1 GLU 17 8.169 7.372 0.966
245 HG2 GLU 17 HG2 GLU 17 10.425 8.313 1.015
246 HG3 GLU 17 HG1 GLU 17 10.838 7.463 -0.472
247 H LEU 18 HN LEU 18 8.292 6.234 3.306
248 HA LEU 18 HA LEU 18 10.185 7.834 4.637
249 HB2 LEU 18 HB2 LEU 18 7.866 6.222 5.675
250 HB3 LEU 18 HB1 LEU 18 8.814 7.315 6.681
251 HG LEU 18 HG LEU 18 7.396 8.136 4.128
252 HD11 LEU 18 HD11 LEU 18 6.590 8.274 7.029
253 HD12 LEU 18 HD12 LEU 18 5.695 7.582 5.679
254 HD13 LEU 18 HD13 LEU 18 5.881 9.328 5.809
255 HD21 LEU 18 HD21 LEU 18 7.733 10.442 5.446
256 HD22 LEU 18 HD22 LEU 18 8.999 9.796 4.414
257 HD23 LEU 18 HD23 LEU 18 9.091 9.569 6.159
258 H GLY 19 HN GLY 19 9.529 4.365 4.784
259 HA2 GLY 19 HA2 GLY 19 11.527 2.922 5.060
260 HA3 GLY 19 HA1 GLY 19 12.034 4.001 6.355
261 HB11 B74 100 HB11 0AA 100 1.596 -4.937 -1.864
262 HB12 B74 100 HB12 0AA 100 0.123 -3.976 -1.724
263 HG B74 100 HG 0AA 100 0.229 -1.530 -2.434
264 HE1 B74 100 HE1 0AA 100 2.909 -4.597 -3.779
265 HE2 B74 100 HE2 0AA 100 2.186 -1.138 -6.240
266 HZ B74 100 HZ 0AA 100 3.256 -3.358 -5.905
267 HB21 B74 100 HB21 0AA 100 0.736 0.558 -5.510
268 HB22 B74 100 HB22 0AA 100 1.057 0.930 -3.815
Start of MODEL 16
1 H1 SER 1 HN SER 1 8.580 2.233 5.705
2 HA SER 1 HA SER 1 8.724 1.313 8.516
3 HB2 SER 1 HB2 SER 1 6.277 1.717 8.710
4 HB3 SER 1 HB1 SER 1 7.225 3.194 8.588
5 HG SER 1 HG SER 1 6.712 3.239 6.364
6 HA PRO 2 HA PRO 2 8.127 -2.118 5.418
7 HB2 PRO 2 HB2 PRO 2 9.347 -3.534 7.768
8 HB3 PRO 2 HB1 PRO 2 9.727 -3.681 6.038
9 HG2 PRO 2 HG2 PRO 2 11.338 -2.349 7.674
10 HG3 PRO 2 HG1 PRO 2 11.032 -1.766 6.026
11 HD2 PRO 2 HD2 PRO 2 9.939 -0.741 8.627
12 HD3 PRO 2 HD1 PRO 2 10.402 0.160 7.164
13 H GLU 3 HN GLU 3 7.504 -2.076 8.927
14 HA GLU 3 HA GLU 3 5.644 -4.212 8.999
15 HB2 GLU 3 HB2 GLU 3 6.025 -1.785 10.771
16 HB3 GLU 3 HB1 GLU 3 4.897 -3.092 11.141
17 HG2 GLU 3 HG2 GLU 3 6.650 -4.699 11.277
18 HG3 GLU 3 HG1 GLU 3 7.820 -3.584 10.557
19 H GLU 4 HN GLU 4 5.212 -0.710 8.585
20 HA GLU 4 HA GLU 4 2.361 -0.818 8.431
21 HB2 GLU 4 HB2 GLU 4 4.376 1.224 7.501
22 HB3 GLU 4 HB1 GLU 4 2.637 1.446 7.343
23 HG2 GLU 4 HG2 GLU 4 2.331 1.255 9.735
24 HG3 GLU 4 HG1 GLU 4 4.035 0.860 9.965
25 H ARG 5 HN ARG 5 4.984 -1.034 6.074
26 HA ARG 5 HA ARG 5 3.431 -0.871 3.746
27 HB2 ARG 5 HB2 ARG 5 5.789 -0.732 3.531
28 HB3 ARG 5 HB1 ARG 5 6.037 -2.249 4.390
29 HG2 ARG 5 HG2 ARG 5 4.328 -2.521 1.960
30 HG3 ARG 5 HG1 ARG 5 5.980 -2.011 1.625
31 HD2 ARG 5 HD2 ARG 5 6.870 -3.900 2.913
32 HD3 ARG 5 HD1 ARG 5 5.237 -4.414 3.320
33 HE ARG 5 HE ARG 5 5.431 -4.237 0.510
34 HH11 ARG 5 HH11 ARG 5 5.731 -6.133 -0.695
35 HH12 ARG 5 HH12 ARG 5 6.370 -7.547 0.074
36 HH21 ARG 5 HH21 ARG 5 6.663 -6.043 3.185
37 HH22 ARG 5 HH22 ARG 5 6.899 -7.498 2.273
38 H ALA 6 HN ALA 6 4.404 -3.711 5.678
39 HA ALA 6 HA ALA 6 3.232 -5.654 4.030
40 HB1 ALA 6 HB1 ALA 6 3.670 -5.633 7.025
41 HB2 ALA 6 HB2 ALA 6 4.779 -6.258 5.804
42 HB3 ALA 6 HB3 ALA 6 3.237 -7.066 6.093
43 H GLN 7 HN GLN 7 1.924 -3.882 6.819
44 HA GLN 7 HA GLN 7 -0.651 -5.155 6.693
45 HB2 GLN 7 HB2 GLN 7 0.243 -4.086 8.745
46 HB3 GLN 7 HB1 GLN 7 0.114 -2.513 7.958
47 HG2 GLN 7 HG2 GLN 7 -2.289 -2.750 7.742
48 HG3 GLN 7 HG1 GLN 7 -2.220 -4.403 8.355
49 HE21 GLN 7 HE21 GLN 7 -3.837 -2.520 9.697
50 HE22 GLN 7 HE22 GLN 7 -3.133 -2.154 11.202
51 H LEU 8 HN LEU 8 0.617 -2.050 5.525
52 HA LEU 8 HA LEU 8 -1.822 -1.062 4.515
53 HB2 LEU 8 HB2 LEU 8 1.042 -0.429 3.858
54 HB3 LEU 8 HB1 LEU 8 -0.319 0.424 3.131
55 HG LEU 8 HG LEU 8 0.049 0.157 6.134
56 HD11 LEU 8 HD11 LEU 8 1.946 1.381 5.099
57 HD12 LEU 8 HD12 LEU 8 0.936 2.433 6.092
58 HD13 LEU 8 HD13 LEU 8 0.792 2.475 4.337
59 HD21 LEU 8 HD21 LEU 8 -1.842 1.652 4.327
60 HD22 LEU 8 HD22 LEU 8 -1.424 2.333 5.899
61 HD23 LEU 8 HD23 LEU 8 -2.180 0.751 5.804
62 H CYS 9 HN CYS 9 0.775 -2.920 3.030
63 HA CYS 9 HA CYS 9 -0.228 -2.859 0.399
64 HB2 CYS 9 HB2 CYS 9 2.099 -3.586 1.202
65 HB3 CYS 9 HB1 CYS 9 1.366 -5.150 1.541
66 H THR 10 HN THR 10 -0.841 -4.999 3.142
67 HA THR 10 HA THR 10 -2.324 -6.993 1.788
68 HB THR 10 HB THR 10 -2.606 -5.978 4.613
69 HG1 THR 10 HG1 THR 10 -0.544 -6.953 3.681
70 HG21 THR 10 HG21 THR 10 -3.520 -8.284 5.011
71 HG22 THR 10 HG22 THR 10 -3.561 -8.502 3.261
72 HG23 THR 10 HG23 THR 10 -4.556 -7.259 4.018
73 H ALA 11 HN ALA 11 -3.326 -3.936 3.311
74 HA ALA 11 HA ALA 11 -6.099 -4.241 2.897
75 HB1 ALA 11 HB1 ALA 11 -5.041 -2.501 4.345
76 HB2 ALA 11 HB2 ALA 11 -6.231 -1.836 3.224
77 HB3 ALA 11 HB3 ALA 11 -4.508 -1.664 2.887
78 H ALA 12 HN ALA 12 -3.567 -2.767 0.870
79 HA ALA 12 HA ALA 12 -5.326 -1.996 -1.241
80 HB1 ALA 12 HB1 ALA 12 -2.400 -2.626 -1.601
81 HB2 ALA 12 HB2 ALA 12 -2.926 -1.169 -0.763
82 HB3 ALA 12 HB3 ALA 12 -3.381 -1.428 -2.446
83 H GLU 13 HN GLU 13 -3.279 -4.839 -0.658
84 HA GLU 13 HA GLU 13 -3.765 -6.105 -3.142
85 HB2 GLU 13 HB2 GLU 13 -1.901 -6.728 -1.650
86 HB3 GLU 13 HB1 GLU 13 -3.055 -7.339 -0.452
87 HG2 GLU 13 HG2 GLU 13 -2.211 -9.210 -1.793
88 HG3 GLU 13 HG1 GLU 13 -3.905 -8.955 -2.192
89 H LYS 14 HN LYS 14 -5.310 -6.409 0.036
90 HA LYS 14 HA LYS 14 -7.170 -8.410 -0.686
91 HB2 LYS 14 HB2 LYS 14 -6.648 -7.913 1.641
92 HB3 LYS 14 HB1 LYS 14 -7.324 -6.296 1.457
93 HG2 LYS 14 HG2 LYS 14 -9.542 -7.209 1.038
94 HG3 LYS 14 HG1 LYS 14 -8.898 -8.851 0.967
95 HD2 LYS 14 HD2 LYS 14 -9.878 -8.596 3.141
96 HD3 LYS 14 HD1 LYS 14 -8.131 -8.526 3.368
97 HE2 LYS 14 HE2 LYS 14 -8.173 -6.121 3.538
98 HE3 LYS 14 HE1 LYS 14 -9.868 -6.064 3.058
99 HZ1 LYS 14 HZ1 LYS 14 -10.462 -7.207 5.062
100 HZ2 LYS 14 HZ2 LYS 14 -9.527 -5.846 5.460
101 HZ3 LYS 14 HZ3 LYS 14 -8.834 -7.396 5.496
102 H ALA 15 HN ALA 15 -7.313 -4.877 -0.709
103 HA ALA 15 HA ALA 15 -10.021 -4.615 -1.414
104 HB1 ALA 15 HB1 ALA 15 -7.619 -2.840 -1.870
105 HB2 ALA 15 HB2 ALA 15 -8.881 -2.663 -0.652
106 HB3 ALA 15 HB3 ALA 15 -9.249 -2.367 -2.351
107 H ASP 16 HN ASP 16 -7.116 -5.061 -3.356
108 HA ASP 16 HA ASP 16 -8.235 -4.592 -5.895
109 HB2 ASP 16 HB2 ASP 16 -5.950 -6.362 -4.998
110 HB3 ASP 16 HB1 ASP 16 -6.362 -6.106 -6.694
111 H GLU 17 HN GLU 17 -7.979 -7.593 -3.956
112 HA GLU 17 HA GLU 17 -9.132 -9.288 -5.909
113 HB2 GLU 17 HB2 GLU 17 -7.825 -10.071 -3.939
114 HB3 GLU 17 HB1 GLU 17 -9.160 -9.578 -2.896
115 HG2 GLU 17 HG2 GLU 17 -9.391 -11.917 -3.326
116 HG3 GLU 17 HG1 GLU 17 -10.663 -11.106 -4.231
117 H LEU 18 HN LEU 18 -10.489 -7.399 -3.231
118 HA LEU 18 HA LEU 18 -13.129 -8.364 -3.408
119 HB2 LEU 18 HB2 LEU 18 -12.023 -5.742 -2.417
120 HB3 LEU 18 HB1 LEU 18 -13.719 -6.200 -2.262
121 HG LEU 18 HG LEU 18 -11.411 -7.870 -1.218
122 HD11 LEU 18 HD11 LEU 18 -11.507 -5.751 -0.014
123 HD12 LEU 18 HD12 LEU 18 -12.115 -7.047 1.015
124 HD13 LEU 18 HD13 LEU 18 -13.242 -5.946 0.227
125 HD21 LEU 18 HD21 LEU 18 -13.511 -8.700 0.215
126 HD22 LEU 18 HD22 LEU 18 -13.178 -9.372 -1.373
127 HD23 LEU 18 HD23 LEU 18 -14.409 -8.125 -1.191
128 H GLY 19 HN GLY 19 -11.513 -5.647 -4.975
129 HA2 GLY 19 HA2 GLY 19 -12.080 -5.053 -7.250
130 HA3 GLY 19 HA1 GLY 19 -13.747 -5.515 -6.920
131 H1 SER 1 HN SER 1 -11.242 -3.194 -5.853
132 HA SER 1 HA SER 1 -13.240 -1.057 -5.893
133 HB2 SER 1 HB2 SER 1 -12.535 -0.297 -3.629
134 HB3 SER 1 HB1 SER 1 -13.415 -1.822 -3.615
135 HG SER 1 HG SER 1 -11.386 -2.885 -3.531
136 HA PRO 2 HA PRO 2 -9.096 -0.042 -7.772
137 HB2 PRO 2 HB2 PRO 2 -10.972 1.838 -9.173
138 HB3 PRO 2 HB1 PRO 2 -9.652 0.853 -9.842
139 HG2 PRO 2 HG2 PRO 2 -12.183 0.137 -10.185
140 HG3 PRO 2 HG1 PRO 2 -10.932 -1.081 -9.869
141 HD2 PRO 2 HD2 PRO 2 -13.019 0.012 -8.010
142 HD3 PRO 2 HD1 PRO 2 -12.359 -1.636 -8.122
143 H GLU 3 HN GLU 3 -11.709 2.132 -6.697
144 HA GLU 3 HA GLU 3 -10.140 4.457 -6.324
145 HB2 GLU 3 HB2 GLU 3 -12.698 3.505 -5.011
146 HB3 GLU 3 HB1 GLU 3 -12.008 5.109 -4.746
147 HG2 GLU 3 HG2 GLU 3 -12.223 5.685 -7.054
148 HG3 GLU 3 HG1 GLU 3 -12.595 4.013 -7.501
149 H GLU 4 HN GLU 4 -11.018 1.832 -4.089
150 HA GLU 4 HA GLU 4 -9.621 2.920 -1.849
151 HB2 GLU 4 HB2 GLU 4 -10.534 0.124 -2.525
152 HB3 GLU 4 HB1 GLU 4 -9.746 0.537 -1.003
153 HG2 GLU 4 HG2 GLU 4 -11.485 2.125 -0.460
154 HG3 GLU 4 HG1 GLU 4 -12.242 1.905 -2.039
155 H ARG 5 HN ARG 5 -8.744 0.740 -4.489
156 HA ARG 5 HA ARG 5 -6.254 -0.087 -3.514
157 HB2 ARG 5 HB2 ARG 5 -7.147 -1.207 -5.405
158 HB3 ARG 5 HB1 ARG 5 -7.341 0.296 -6.300
159 HG2 ARG 5 HG2 ARG 5 -4.537 -0.215 -5.436
160 HG3 ARG 5 HG1 ARG 5 -5.172 -1.416 -6.565
161 HD2 ARG 5 HD2 ARG 5 -5.842 0.359 -8.130
162 HD3 ARG 5 HD1 ARG 5 -5.266 1.588 -7.009
163 HE ARG 5 HE ARG 5 -3.141 -0.197 -7.521
164 HH11 ARG 5 HH11 ARG 5 -1.535 0.396 -9.007
165 HH12 ARG 5 HH12 ARG 5 -1.867 1.621 -10.187
166 HH21 ARG 5 HH21 ARG 5 -5.116 2.158 -9.100
167 HH22 ARG 5 HH22 ARG 5 -3.896 2.619 -10.240
168 H ALA 6 HN ALA 6 -7.107 2.703 -5.570
169 HA ALA 6 HA ALA 6 -4.501 3.666 -5.939
170 HB1 ALA 6 HB1 ALA 6 -7.131 5.155 -5.814
171 HB2 ALA 6 HB2 ALA 6 -6.358 4.504 -7.258
172 HB3 ALA 6 HB3 ALA 6 -5.621 5.853 -6.394
173 H GLN 7 HN GLN 7 -6.916 4.443 -3.455
174 HA GLN 7 HA GLN 7 -5.216 6.295 -2.064
175 HB2 GLN 7 HB2 GLN 7 -7.689 6.319 -1.881
176 HB3 GLN 7 HB1 GLN 7 -7.623 4.770 -1.039
177 HG2 GLN 7 HG2 GLN 7 -6.337 5.739 0.771
178 HG3 GLN 7 HG1 GLN 7 -6.196 7.271 -0.094
179 HE21 GLN 7 HE21 GLN 7 -7.356 7.270 2.476
180 HE22 GLN 7 HE22 GLN 7 -9.024 7.579 2.337
181 H LEU 8 HN LEU 8 -6.001 2.859 -1.631
182 HA LEU 8 HA LEU 8 -4.554 2.522 0.779
183 HB2 LEU 8 HB2 LEU 8 -5.485 0.585 -1.322
184 HB3 LEU 8 HB1 LEU 8 -4.651 0.077 0.144
185 HG LEU 8 HG LEU 8 -7.150 1.798 0.180
186 HD11 LEU 8 HD11 LEU 8 -7.605 -0.408 -0.855
187 HD12 LEU 8 HD12 LEU 8 -8.372 -0.255 0.724
188 HD13 LEU 8 HD13 LEU 8 -6.892 -1.194 0.552
189 HD21 LEU 8 HD21 LEU 8 -5.446 0.448 2.262
190 HD22 LEU 8 HD22 LEU 8 -7.176 0.639 2.552
191 HD23 LEU 8 HD23 LEU 8 -6.173 2.053 2.275
192 H CYS 9 HN CYS 9 -3.704 2.060 -2.604
193 HA CYS 9 HA CYS 9 -1.161 0.923 -2.185
194 HB2 CYS 9 HB2 CYS 9 -2.510 1.068 -4.370
195 HB3 CYS 9 HB1 CYS 9 -1.848 2.692 -4.528
196 H THR 10 HN THR 10 -2.267 4.267 -2.399
197 HA THR 10 HA THR 10 0.252 5.541 -2.498
198 HB THR 10 HB THR 10 -2.316 6.490 -1.236
199 HG1 THR 10 HG1 THR 10 -2.093 5.876 -3.607
200 HG21 THR 10 HG21 THR 10 -1.328 8.753 -1.745
201 HG22 THR 10 HG22 THR 10 0.195 7.930 -2.086
202 HG23 THR 10 HG23 THR 10 -0.504 7.858 -0.468
203 H ALA 11 HN ALA 11 -1.763 4.542 0.261
204 HA ALA 11 HA ALA 11 -0.118 5.605 2.289
205 HB1 ALA 11 HB1 ALA 11 -2.414 4.761 2.671
206 HB2 ALA 11 HB2 ALA 11 -1.254 4.014 3.771
207 HB3 ALA 11 HB3 ALA 11 -1.847 3.118 2.372
208 H ALA 12 HN ALA 12 -0.135 2.405 0.719
209 HA ALA 12 HA ALA 12 2.034 1.349 2.241
210 HB1 ALA 12 HB1 ALA 12 1.254 0.495 -0.547
211 HB2 ALA 12 HB2 ALA 12 0.319 0.039 0.877
212 HB3 ALA 12 HB3 ALA 12 1.999 -0.478 0.720
213 H GLU 13 HN GLU 13 1.795 2.974 -0.909
214 HA GLU 13 HA GLU 13 4.529 2.707 -1.610
215 HB2 GLU 13 HB2 GLU 13 2.775 3.266 -3.247
216 HB3 GLU 13 HB1 GLU 13 2.511 4.825 -2.446
217 HG2 GLU 13 HG2 GLU 13 3.983 5.179 -4.356
218 HG3 GLU 13 HG1 GLU 13 4.949 5.369 -2.900
219 H LYS 14 HN LYS 14 2.715 5.293 -0.007
220 HA LYS 14 HA LYS 14 4.879 7.084 0.294
221 HB2 LYS 14 HB2 LYS 14 2.566 7.813 0.513
222 HB3 LYS 14 HB1 LYS 14 2.364 6.782 1.927
223 HG2 LYS 14 HG2 LYS 14 4.007 8.076 3.176
224 HG3 LYS 14 HG1 LYS 14 4.436 8.997 1.735
225 HD2 LYS 14 HD2 LYS 14 2.979 10.396 3.024
226 HD3 LYS 14 HD1 LYS 14 2.024 9.794 1.670
227 HE2 LYS 14 HE2 LYS 14 0.967 8.129 3.064
228 HE3 LYS 14 HE1 LYS 14 2.052 8.490 4.407
229 HZ1 LYS 14 HZ1 LYS 14 1.110 10.685 4.545
230 HZ2 LYS 14 HZ2 LYS 14 -0.127 9.525 4.648
231 HZ3 LYS 14 HZ3 LYS 14 0.116 10.386 3.204
232 H ALA 15 HN ALA 15 3.569 4.533 2.362
233 HA ALA 15 HA ALA 15 5.199 4.997 4.607
234 HB1 ALA 15 HB1 ALA 15 3.815 2.525 3.563
235 HB2 ALA 15 HB2 ALA 15 3.322 3.566 4.899
236 HB3 ALA 15 HB3 ALA 15 4.732 2.525 5.067
237 H ASP 16 HN ASP 16 5.708 3.137 1.666
238 HA ASP 16 HA ASP 16 8.061 1.791 2.427
239 HB2 ASP 16 HB2 ASP 16 7.046 2.709 -0.271
240 HB3 ASP 16 HB1 ASP 16 8.508 1.741 -0.074
241 H GLU 17 HN GLU 17 7.558 4.981 0.877
242 HA GLU 17 HA GLU 17 10.309 5.577 0.563
243 HB2 GLU 17 HB2 GLU 17 8.463 6.748 -0.625
244 HB3 GLU 17 HB1 GLU 17 7.980 7.482 0.907
245 HG2 GLU 17 HG2 GLU 17 9.354 9.050 -0.263
246 HG3 GLU 17 HG1 GLU 17 10.306 8.448 1.085
247 H LEU 18 HN LEU 18 7.968 6.221 3.147
248 HA LEU 18 HA LEU 18 9.620 7.854 4.742
249 HB2 LEU 18 HB2 LEU 18 7.311 6.051 5.454
250 HB3 LEU 18 HB1 LEU 18 8.087 7.139 6.605
251 HG LEU 18 HG LEU 18 6.913 8.040 3.958
252 HD11 LEU 18 HD11 LEU 18 5.132 7.191 5.385
253 HD12 LEU 18 HD12 LEU 18 5.063 8.952 5.345
254 HD13 LEU 18 HD13 LEU 18 5.745 8.129 6.746
255 HD21 LEU 18 HD21 LEU 18 6.949 10.265 5.429
256 HD22 LEU 18 HD22 LEU 18 8.383 9.743 4.559
257 HD23 LEU 18 HD23 LEU 18 8.238 9.418 6.285
258 H GLY 19 HN GLY 19 9.140 4.359 4.659
259 HA2 GLY 19 HA2 GLY 19 10.992 2.872 5.074
260 HA3 GLY 19 HA1 GLY 19 11.637 4.039 6.223
261 HB11 B74 100 HB11 0AA 100 1.882 -2.341 -0.734
262 HB12 B74 100 HB12 0AA 100 3.309 -3.236 -1.268
263 HG B74 100 HG 0AA 100 0.196 -1.613 -2.261
264 HE1 B74 100 HE1 0AA 100 3.603 -3.869 -3.602
265 HE2 B74 100 HE2 0AA 100 1.256 -1.613 -6.426
266 HZ B74 100 HZ 0AA 100 3.214 -3.065 -5.925
267 HB21 B74 100 HB21 0AA 100 -1.386 -0.860 -3.919
268 HB22 B74 100 HB22 0AA 100 -1.066 -1.019 -5.650
Start of MODEL 17
1 H1 SER 1 HN SER 1 8.768 2.820 5.511
2 HA SER 1 HA SER 1 8.955 1.019 7.828
3 HB2 SER 1 HB2 SER 1 6.590 1.339 8.358
4 HB3 SER 1 HB1 SER 1 7.462 2.861 8.509
5 HG SER 1 HG SER 1 5.474 3.021 7.317
6 HA PRO 2 HA PRO 2 8.151 -0.994 3.650
7 HB2 PRO 2 HB2 PRO 2 9.850 -3.002 5.116
8 HB3 PRO 2 HB1 PRO 2 9.917 -2.499 3.411
9 HG2 PRO 2 HG2 PRO 2 11.726 -1.625 5.123
10 HG3 PRO 2 HG1 PRO 2 11.045 -0.525 3.907
11 HD2 PRO 2 HD2 PRO 2 10.428 -0.702 6.847
12 HD3 PRO 2 HD1 PRO 2 10.558 0.737 5.808
13 H GLU 3 HN GLU 3 8.157 -2.334 6.945
14 HA GLU 3 HA GLU 3 6.398 -4.511 6.449
15 HB2 GLU 3 HB2 GLU 3 7.092 -2.970 8.954
16 HB3 GLU 3 HB1 GLU 3 6.064 -4.408 8.948
17 HG2 GLU 3 HG2 GLU 3 7.825 -5.771 8.068
18 HG3 GLU 3 HG1 GLU 3 8.829 -4.358 7.728
19 H GLU 4 HN GLU 4 5.873 -1.162 7.469
20 HA GLU 4 HA GLU 4 3.089 -1.448 7.949
21 HB2 GLU 4 HB2 GLU 4 4.407 0.460 8.786
22 HB3 GLU 4 HB1 GLU 4 4.641 1.011 7.127
23 HG2 GLU 4 HG2 GLU 4 2.254 1.309 6.839
24 HG3 GLU 4 HG1 GLU 4 1.942 0.636 8.435
25 H ARG 5 HN ARG 5 5.004 -0.581 5.112
26 HA ARG 5 HA ARG 5 2.892 0.048 3.364
27 HB2 ARG 5 HB2 ARG 5 5.055 0.680 2.697
28 HB3 ARG 5 HB1 ARG 5 5.727 -0.924 2.989
29 HG2 ARG 5 HG2 ARG 5 3.535 -0.807 0.953
30 HG3 ARG 5 HG1 ARG 5 5.018 0.008 0.504
31 HD2 ARG 5 HD2 ARG 5 6.324 -2.028 0.936
32 HD3 ARG 5 HD1 ARG 5 4.869 -2.868 1.458
33 HE ARG 5 HE ARG 5 4.263 -3.122 -0.778
34 HH11 ARG 5 HH11 ARG 5 4.641 -2.912 -3.018
35 HH12 ARG 5 HH12 ARG 5 5.848 -1.806 -3.584
36 HH21 ARG 5 HH21 ARG 5 6.728 -0.732 -0.403
37 HH22 ARG 5 HH22 ARG 5 7.031 -0.569 -2.100
38 H ALA 6 HN ALA 6 4.538 -3.040 4.038
39 HA ALA 6 HA ALA 6 3.196 -4.559 2.106
40 HB1 ALA 6 HB1 ALA 6 5.182 -5.321 3.385
41 HB2 ALA 6 HB2 ALA 6 3.869 -6.499 3.407
42 HB3 ALA 6 HB3 ALA 6 4.167 -5.483 4.818
43 H GLN 7 HN GLN 7 2.347 -3.885 5.498
44 HA GLN 7 HA GLN 7 -0.005 -5.495 5.518
45 HB2 GLN 7 HB2 GLN 7 1.162 -4.643 7.551
46 HB3 GLN 7 HB1 GLN 7 0.608 -3.018 7.152
47 HG2 GLN 7 HG2 GLN 7 -1.740 -3.793 7.268
48 HG3 GLN 7 HG1 GLN 7 -1.172 -5.409 7.696
49 HE21 GLN 7 HE21 GLN 7 -1.218 -5.774 9.906
50 HE22 GLN 7 HE22 GLN 7 -1.004 -4.580 11.101
51 H LEU 8 HN LEU 8 0.544 -2.041 4.832
52 HA LEU 8 HA LEU 8 -2.177 -1.375 4.472
53 HB2 LEU 8 HB2 LEU 8 0.348 -0.111 3.462
54 HB3 LEU 8 HB1 LEU 8 -1.248 0.576 3.169
55 HG LEU 8 HG LEU 8 -0.168 -0.096 5.922
56 HD11 LEU 8 HD11 LEU 8 -0.292 2.547 4.460
57 HD12 LEU 8 HD12 LEU 8 1.171 1.634 4.815
58 HD13 LEU 8 HD13 LEU 8 0.225 2.324 6.131
59 HD21 LEU 8 HD21 LEU 8 -2.470 0.062 6.245
60 HD22 LEU 8 HD22 LEU 8 -2.709 1.134 4.867
61 HD23 LEU 8 HD23 LEU 8 -2.053 1.765 6.375
62 H CYS 9 HN CYS 9 0.302 -2.521 2.242
63 HA CYS 9 HA CYS 9 -1.173 -2.198 -0.118
64 HB2 CYS 9 HB2 CYS 9 1.057 -2.630 -0.545
65 HB3 CYS 9 HB1 CYS 9 1.172 -3.855 0.707
66 H THR 10 HN THR 10 -1.112 -4.767 2.280
67 HA THR 10 HA THR 10 -2.589 -6.722 0.869
68 HB THR 10 HB THR 10 -2.587 -6.094 3.817
69 HG1 THR 10 HG1 THR 10 -0.645 -6.877 2.304
70 HG21 THR 10 HG21 THR 10 -4.424 -7.543 3.387
71 HG22 THR 10 HG22 THR 10 -3.115 -8.563 3.986
72 HG23 THR 10 HG23 THR 10 -3.472 -8.511 2.260
73 H ALA 11 HN ALA 11 -3.653 -4.046 2.960
74 HA ALA 11 HA ALA 11 -6.413 -4.632 2.733
75 HB1 ALA 11 HB1 ALA 11 -5.633 -3.052 4.396
76 HB2 ALA 11 HB2 ALA 11 -6.741 -2.225 3.302
77 HB3 ALA 11 HB3 ALA 11 -5.001 -1.987 3.140
78 H ALA 12 HN ALA 12 -4.238 -2.601 0.775
79 HA ALA 12 HA ALA 12 -6.222 -1.672 -1.030
80 HB1 ALA 12 HB1 ALA 12 -4.464 -0.763 -2.267
81 HB2 ALA 12 HB2 ALA 12 -3.360 -2.063 -1.839
82 HB3 ALA 12 HB3 ALA 12 -3.780 -0.842 -0.645
83 H GLU 13 HN GLU 13 -4.036 -4.444 -1.092
84 HA GLU 13 HA GLU 13 -4.669 -5.354 -3.689
85 HB2 GLU 13 HB2 GLU 13 -2.681 -6.096 -2.448
86 HB3 GLU 13 HB1 GLU 13 -3.710 -6.915 -1.262
87 HG2 GLU 13 HG2 GLU 13 -4.597 -8.377 -3.033
88 HG3 GLU 13 HG1 GLU 13 -3.648 -7.519 -4.245
89 H LYS 14 HN LYS 14 -5.951 -6.133 -0.501
90 HA LYS 14 HA LYS 14 -7.815 -8.083 -1.356
91 HB2 LYS 14 HB2 LYS 14 -7.127 -7.930 0.962
92 HB3 LYS 14 HB1 LYS 14 -7.766 -6.295 1.095
93 HG2 LYS 14 HG2 LYS 14 -10.045 -7.131 0.673
94 HG3 LYS 14 HG1 LYS 14 -9.422 -8.760 0.417
95 HD2 LYS 14 HD2 LYS 14 -8.907 -7.335 3.027
96 HD3 LYS 14 HD1 LYS 14 -10.456 -8.127 2.743
97 HE2 LYS 14 HE2 LYS 14 -7.740 -9.474 2.558
98 HE3 LYS 14 HE1 LYS 14 -8.889 -9.650 3.882
99 HZ1 LYS 14 HZ1 LYS 14 -10.510 -10.321 2.017
100 HZ2 LYS 14 HZ2 LYS 14 -9.365 -11.455 2.556
101 HZ3 LYS 14 HZ3 LYS 14 -9.108 -10.608 1.106
102 H ALA 15 HN ALA 15 -8.012 -4.569 -0.945
103 HA ALA 15 HA ALA 15 -10.770 -4.285 -1.390
104 HB1 ALA 15 HB1 ALA 15 -9.164 -2.514 -0.565
105 HB2 ALA 15 HB2 ALA 15 -10.306 -1.971 -1.795
106 HB3 ALA 15 HB3 ALA 15 -8.636 -2.327 -2.237
107 H ASP 16 HN ASP 16 -8.049 -4.451 -3.624
108 HA ASP 16 HA ASP 16 -9.473 -3.845 -5.990
109 HB2 ASP 16 HB2 ASP 16 -7.019 -3.863 -5.864
110 HB3 ASP 16 HB1 ASP 16 -7.039 -5.612 -5.654
111 H GLU 17 HN GLU 17 -8.824 -6.880 -4.304
112 HA GLU 17 HA GLU 17 -9.938 -8.627 -6.216
113 HB2 GLU 17 HB2 GLU 17 -9.630 -8.859 -3.216
114 HB3 GLU 17 HB1 GLU 17 -10.178 -10.183 -4.240
115 HG2 GLU 17 HG2 GLU 17 -7.572 -8.703 -4.670
116 HG3 GLU 17 HG1 GLU 17 -7.702 -10.206 -3.756
117 H LEU 18 HN LEU 18 -11.366 -6.857 -3.502
118 HA LEU 18 HA LEU 18 -13.922 -8.044 -3.602
119 HB2 LEU 18 HB2 LEU 18 -13.009 -5.338 -2.656
120 HB3 LEU 18 HB1 LEU 18 -14.663 -5.915 -2.472
121 HG LEU 18 HG LEU 18 -12.220 -7.387 -1.439
122 HD11 LEU 18 HD11 LEU 18 -12.312 -5.444 -0.129
123 HD12 LEU 18 HD12 LEU 18 -13.245 -6.600 0.811
124 HD13 LEU 18 HD13 LEU 18 -14.070 -5.384 -0.161
125 HD21 LEU 18 HD21 LEU 18 -14.261 -8.340 0.034
126 HD22 LEU 18 HD22 LEU 18 -13.833 -9.044 -1.518
127 HD23 LEU 18 HD23 LEU 18 -15.178 -7.911 -1.410
128 H GLY 19 HN GLY 19 -12.558 -5.230 -5.271
129 HA2 GLY 19 HA2 GLY 19 -13.397 -5.034 -7.640
130 HA3 GLY 19 HA1 GLY 19 -15.013 -5.080 -6.945
131 H1 SER 1 HN SER 1 -11.979 -3.280 -6.237
132 HA SER 1 HA SER 1 -13.328 -0.757 -6.763
133 HB2 SER 1 HB2 SER 1 -12.847 0.152 -4.542
134 HB3 SER 1 HB1 SER 1 -13.908 -1.247 -4.412
135 HG SER 1 HG SER 1 -12.080 -1.235 -2.942
136 HA PRO 2 HA PRO 2 -8.806 -1.229 -7.995
137 HB2 PRO 2 HB2 PRO 2 -9.983 0.462 -10.189
138 HB3 PRO 2 HB1 PRO 2 -8.815 -0.874 -10.298
139 HG2 PRO 2 HG2 PRO 2 -11.336 -1.256 -10.983
140 HG3 PRO 2 HG1 PRO 2 -10.461 -2.501 -10.068
141 HD2 PRO 2 HD2 PRO 2 -12.521 -0.538 -9.091
142 HD3 PRO 2 HD1 PRO 2 -12.270 -2.236 -8.622
143 H GLU 3 HN GLU 3 -10.974 1.585 -8.110
144 HA GLU 3 HA GLU 3 -8.978 3.594 -7.920
145 HB2 GLU 3 HB2 GLU 3 -11.909 3.544 -7.189
146 HB3 GLU 3 HB1 GLU 3 -10.912 5.003 -7.120
147 HG2 GLU 3 HG2 GLU 3 -10.445 4.900 -9.465
148 HG3 GLU 3 HG1 GLU 3 -11.133 3.279 -9.593
149 H GLU 4 HN GLU 4 -10.866 1.839 -5.490
150 HA GLU 4 HA GLU 4 -9.942 3.336 -3.265
151 HB2 GLU 4 HB2 GLU 4 -11.917 1.862 -3.171
152 HB3 GLU 4 HB1 GLU 4 -10.866 0.461 -3.375
153 HG2 GLU 4 HG2 GLU 4 -9.718 0.957 -1.307
154 HG3 GLU 4 HG1 GLU 4 -10.627 2.451 -1.114
155 H ARG 5 HN ARG 5 -8.770 0.434 -4.896
156 HA ARG 5 HA ARG 5 -6.670 -0.199 -3.139
157 HB2 ARG 5 HB2 ARG 5 -7.297 -1.847 -4.689
158 HB3 ARG 5 HB1 ARG 5 -7.221 -0.738 -6.057
159 HG2 ARG 5 HG2 ARG 5 -4.650 -1.104 -4.567
160 HG3 ARG 5 HG1 ARG 5 -5.231 -2.523 -5.422
161 HD2 ARG 5 HD2 ARG 5 -5.391 -1.244 -7.520
162 HD3 ARG 5 HD1 ARG 5 -4.854 0.210 -6.688
163 HE ARG 5 HE ARG 5 -2.672 -0.612 -6.743
164 HH11 ARG 5 HH11 ARG 5 -1.097 -2.137 -7.380
165 HH12 ARG 5 HH12 ARG 5 -1.592 -3.714 -7.900
166 HH21 ARG 5 HH21 ARG 5 -4.975 -3.088 -7.442
167 HH22 ARG 5 HH22 ARG 5 -3.792 -4.253 -7.934
168 H ALA 6 HN ALA 6 -6.761 1.861 -6.045
169 HA ALA 6 HA ALA 6 -4.024 2.451 -6.123
170 HB1 ALA 6 HB1 ALA 6 -5.658 2.974 -7.927
171 HB2 ALA 6 HB2 ALA 6 -4.638 4.349 -7.503
172 HB3 ALA 6 HB3 ALA 6 -6.302 4.273 -6.924
173 H GLN 7 HN GLN 7 -6.691 4.101 -4.455
174 HA GLN 7 HA GLN 7 -5.099 6.206 -3.387
175 HB2 GLN 7 HB2 GLN 7 -7.584 6.251 -3.511
176 HB3 GLN 7 HB1 GLN 7 -7.646 5.001 -2.269
177 HG2 GLN 7 HG2 GLN 7 -6.452 6.491 -0.702
178 HG3 GLN 7 HG1 GLN 7 -6.389 7.742 -1.945
179 HE21 GLN 7 HE21 GLN 7 -8.011 9.265 -1.697
180 HE22 GLN 7 HE22 GLN 7 -9.554 8.956 -1.048
181 H LEU 8 HN LEU 8 -6.044 3.010 -2.112
182 HA LEU 8 HA LEU 8 -4.846 3.374 0.430
183 HB2 LEU 8 HB2 LEU 8 -5.582 0.914 -1.120
184 HB3 LEU 8 HB1 LEU 8 -4.913 0.851 0.509
185 HG LEU 8 HG LEU 8 -7.375 2.450 -0.245
186 HD11 LEU 8 HD11 LEU 8 -7.144 -0.283 1.025
187 HD12 LEU 8 HD12 LEU 8 -7.706 0.046 -0.611
188 HD13 LEU 8 HD13 LEU 8 -8.644 0.608 0.771
189 HD21 LEU 8 HD21 LEU 8 -6.713 3.367 1.788
190 HD22 LEU 8 HD22 LEU 8 -5.877 1.907 2.312
191 HD23 LEU 8 HD23 LEU 8 -7.635 1.998 2.396
192 H CYS 9 HN CYS 9 -3.661 2.085 -2.626
193 HA CYS 9 HA CYS 9 -1.210 1.100 -1.690
194 HB2 CYS 9 HB2 CYS 9 -1.659 0.397 -3.845
195 HB3 CYS 9 HB1 CYS 9 -2.271 1.966 -4.344
196 H THR 10 HN THR 10 -2.213 4.321 -2.680
197 HA THR 10 HA THR 10 0.305 5.577 -2.776
198 HB THR 10 HB THR 10 -2.332 6.703 -1.847
199 HG1 THR 10 HG1 THR 10 -1.691 5.713 -4.145
200 HG21 THR 10 HG21 THR 10 -0.642 8.264 -1.270
201 HG22 THR 10 HG22 THR 10 -1.306 8.827 -2.805
202 HG23 THR 10 HG23 THR 10 0.235 7.969 -2.772
203 H ALA 11 HN ALA 11 -1.905 5.071 -0.028
204 HA ALA 11 HA ALA 11 -0.290 6.413 1.862
205 HB1 ALA 11 HB1 ALA 11 -2.605 5.822 2.349
206 HB2 ALA 11 HB2 ALA 11 -1.536 5.080 3.539
207 HB3 ALA 11 HB3 ALA 11 -2.213 4.106 2.234
208 H ALA 12 HN ALA 12 -0.424 3.019 0.802
209 HA ALA 12 HA ALA 12 1.574 2.065 2.578
210 HB1 ALA 12 HB1 ALA 12 1.433 0.054 1.414
211 HB2 ALA 12 HB2 ALA 12 1.123 0.846 -0.126
212 HB3 ALA 12 HB3 ALA 12 -0.145 0.765 1.093
213 H GLU 13 HN GLU 13 1.691 3.314 -0.726
214 HA GLU 13 HA GLU 13 4.433 2.818 -1.200
215 HB2 GLU 13 HB2 GLU 13 2.828 3.314 -2.994
216 HB3 GLU 13 HB1 GLU 13 2.612 4.956 -2.367
217 HG2 GLU 13 HG2 GLU 13 4.992 5.430 -2.770
218 HG3 GLU 13 HG1 GLU 13 5.253 3.774 -3.310
219 H LYS 14 HN LYS 14 2.687 5.618 0.041
220 HA LYS 14 HA LYS 14 4.937 7.304 0.351
221 HB2 LYS 14 HB2 LYS 14 2.694 8.204 0.305
222 HB3 LYS 14 HB1 LYS 14 2.237 7.284 1.734
223 HG2 LYS 14 HG2 LYS 14 3.895 8.518 3.080
224 HG3 LYS 14 HG1 LYS 14 4.447 9.378 1.644
225 HD2 LYS 14 HD2 LYS 14 1.559 9.534 2.509
226 HD3 LYS 14 HD1 LYS 14 2.775 10.561 3.265
227 HE2 LYS 14 HE2 LYS 14 2.196 10.437 0.286
228 HE3 LYS 14 HE1 LYS 14 1.697 11.724 1.380
229 HZ1 LYS 14 HZ1 LYS 14 4.197 11.812 1.950
230 HZ2 LYS 14 HZ2 LYS 14 3.648 12.542 0.517
231 HZ3 LYS 14 HZ3 LYS 14 4.403 11.021 0.465
232 H ALA 15 HN ALA 15 3.370 4.962 2.499
233 HA ALA 15 HA ALA 15 4.836 5.525 4.829
234 HB1 ALA 15 HB1 ALA 15 2.781 4.048 4.590
235 HB2 ALA 15 HB2 ALA 15 4.057 3.420 5.634
236 HB3 ALA 15 HB3 ALA 15 3.867 2.792 3.997
237 H ASP 16 HN ASP 16 5.526 3.442 2.076
238 HA ASP 16 HA ASP 16 7.851 2.219 3.127
239 HB2 ASP 16 HB2 ASP 16 6.675 1.394 1.135
240 HB3 ASP 16 HB1 ASP 16 7.177 2.825 0.241
241 H GLU 17 HN GLU 17 7.321 5.180 1.274
242 HA GLU 17 HA GLU 17 10.027 5.874 0.880
243 HB2 GLU 17 HB2 GLU 17 7.526 7.568 1.063
244 HB3 GLU 17 HB1 GLU 17 9.101 8.207 0.599
245 HG2 GLU 17 HG2 GLU 17 7.749 5.892 -0.810
246 HG3 GLU 17 HG1 GLU 17 7.634 7.568 -1.348
247 H LEU 18 HN LEU 18 7.763 6.547 3.519
248 HA LEU 18 HA LEU 18 9.397 8.345 4.947
249 HB2 LEU 18 HB2 LEU 18 7.223 6.473 5.853
250 HB3 LEU 18 HB1 LEU 18 8.005 7.633 6.924
251 HG LEU 18 HG LEU 18 6.635 8.372 4.321
252 HD11 LEU 18 HD11 LEU 18 4.875 7.664 5.691
253 HD12 LEU 18 HD12 LEU 18 4.952 9.389 6.028
254 HD13 LEU 18 HD13 LEU 18 5.653 8.236 7.163
255 HD21 LEU 18 HD21 LEU 18 6.667 10.658 5.734
256 HD22 LEU 18 HD22 LEU 18 8.023 10.184 4.721
257 HD23 LEU 18 HD23 LEU 18 8.087 9.905 6.460
258 H GLY 19 HN GLY 19 9.133 4.814 5.040
259 HA2 GLY 19 HA2 GLY 19 11.385 3.728 5.374
260 HA3 GLY 19 HA1 GLY 19 11.517 4.726 6.816
261 HB11 B74 100 HB11 0AA 100 -1.124 -4.534 -3.235
262 HB12 B74 100 HB12 0AA 100 -1.402 -3.241 -2.084
263 HG B74 100 HG 0AA 100 -0.100 -1.211 -2.084
264 HE1 B74 100 HE1 0AA 100 0.594 -4.356 -4.938
265 HE2 B74 100 HE2 0AA 100 1.796 -0.327 -5.834
266 HZ B74 100 HZ 0AA 100 1.552 -2.697 -6.516
267 HB21 B74 100 HB21 0AA 100 2.200 1.100 -3.612
268 HB22 B74 100 HB22 0AA 100 0.918 0.925 -2.424
Start of MODEL 18
1 H1 SER 1 HN SER 1 8.450 2.942 5.715
2 HA SER 1 HA SER 1 8.413 1.428 8.257
3 HB2 SER 1 HB2 SER 1 6.025 1.806 8.468
4 HB3 SER 1 HB1 SER 1 6.845 3.364 8.395
5 HG SER 1 HG SER 1 5.042 3.276 6.985
6 HA PRO 2 HA PRO 2 7.912 -1.056 4.268
7 HB2 PRO 2 HB2 PRO 2 9.431 -3.214 5.174
8 HB3 PRO 2 HB1 PRO 2 10.070 -1.854 4.228
9 HG2 PRO 2 HG2 PRO 2 10.141 -2.297 7.184
10 HG3 PRO 2 HG1 PRO 2 11.406 -1.674 6.104
11 HD2 PRO 2 HD2 PRO 2 9.971 -0.011 7.640
12 HD3 PRO 2 HD1 PRO 2 10.452 0.462 5.997
13 H GLU 3 HN GLU 3 7.704 -1.950 7.666
14 HA GLU 3 HA GLU 3 6.082 -4.269 7.316
15 HB2 GLU 3 HB2 GLU 3 6.533 -2.407 9.656
16 HB3 GLU 3 HB1 GLU 3 5.571 -3.888 9.756
17 HG2 GLU 3 HG2 GLU 3 7.458 -5.245 9.132
18 HG3 GLU 3 HG1 GLU 3 8.421 -3.818 8.745
19 H GLU 4 HN GLU 4 5.369 -0.846 7.885
20 HA GLU 4 HA GLU 4 2.556 -1.208 8.133
21 HB2 GLU 4 HB2 GLU 4 3.774 0.815 8.925
22 HB3 GLU 4 HB1 GLU 4 4.099 1.247 7.246
23 HG2 GLU 4 HG2 GLU 4 2.155 2.483 7.988
24 HG3 GLU 4 HG1 GLU 4 1.624 1.263 6.837
25 H ARG 5 HN ARG 5 4.753 -0.503 5.479
26 HA ARG 5 HA ARG 5 2.870 -0.082 3.443
27 HB2 ARG 5 HB2 ARG 5 5.090 0.551 3.006
28 HB3 ARG 5 HB1 ARG 5 5.728 -1.018 3.486
29 HG2 ARG 5 HG2 ARG 5 3.804 -1.093 1.200
30 HG3 ARG 5 HG1 ARG 5 5.312 -0.268 0.875
31 HD2 ARG 5 HD2 ARG 5 6.592 -2.221 1.627
32 HD3 ARG 5 HD1 ARG 5 5.104 -3.070 2.012
33 HE ARG 5 HE ARG 5 5.022 -2.248 -0.695
34 HH11 ARG 5 HH11 ARG 5 5.399 -3.797 -2.298
35 HH12 ARG 5 HH12 ARG 5 6.242 -5.258 -1.907
36 HH21 ARG 5 HH21 ARG 5 6.678 -4.430 1.428
37 HH22 ARG 5 HH22 ARG 5 6.966 -5.617 0.200
38 H ALA 6 HN ALA 6 4.440 -3.069 4.575
39 HA ALA 6 HA ALA 6 3.408 -4.760 2.591
40 HB1 ALA 6 HB1 ALA 6 4.128 -5.334 5.477
41 HB2 ALA 6 HB2 ALA 6 5.165 -5.533 4.063
42 HB3 ALA 6 HB3 ALA 6 3.763 -6.579 4.284
43 H GLN 7 HN GLN 7 2.093 -3.833 5.768
44 HA GLN 7 HA GLN 7 -0.263 -5.444 5.570
45 HB2 GLN 7 HB2 GLN 7 0.294 -2.912 7.155
46 HB3 GLN 7 HB1 GLN 7 -1.133 -3.925 7.363
47 HG2 GLN 7 HG2 GLN 7 1.732 -4.857 7.716
48 HG3 GLN 7 HG1 GLN 7 0.627 -4.456 9.031
49 HE21 GLN 7 HE21 GLN 7 1.888 -7.091 7.574
50 HE22 GLN 7 HE22 GLN 7 0.576 -8.171 7.702
51 H LEU 8 HN LEU 8 0.461 -2.077 4.698
52 HA LEU 8 HA LEU 8 -2.167 -1.371 3.922
53 HB2 LEU 8 HB2 LEU 8 0.513 -0.250 3.153
54 HB3 LEU 8 HB1 LEU 8 -1.012 0.442 2.608
55 HG LEU 8 HG LEU 8 -0.317 -0.012 5.522
56 HD11 LEU 8 HD11 LEU 8 1.229 1.597 4.564
57 HD12 LEU 8 HD12 LEU 8 0.056 2.450 5.569
58 HD13 LEU 8 HD13 LEU 8 -0.103 2.472 3.814
59 HD21 LEU 8 HD21 LEU 8 -2.176 1.904 5.603
60 HD22 LEU 8 HD22 LEU 8 -2.636 0.211 5.510
61 HD23 LEU 8 HD23 LEU 8 -2.647 1.205 4.054
62 H CYS 9 HN CYS 9 0.553 -2.780 2.166
63 HA CYS 9 HA CYS 9 -0.461 -2.592 -0.439
64 HB2 CYS 9 HB2 CYS 9 1.854 -3.481 0.542
65 HB3 CYS 9 HB1 CYS 9 1.063 -5.044 0.372
66 H THR 10 HN THR 10 -0.904 -5.045 2.061
67 HA THR 10 HA THR 10 -2.443 -6.894 0.574
68 HB THR 10 HB THR 10 -2.467 -6.234 3.512
69 HG1 THR 10 HG1 THR 10 -1.251 -8.464 3.100
70 HG21 THR 10 HG21 THR 10 -3.533 -8.605 1.981
71 HG22 THR 10 HG22 THR 10 -4.445 -7.488 2.998
72 HG23 THR 10 HG23 THR 10 -3.286 -8.598 3.728
73 H ALA 11 HN ALA 11 -3.393 -4.121 2.600
74 HA ALA 11 HA ALA 11 -6.176 -4.488 2.346
75 HB1 ALA 11 HB1 ALA 11 -6.269 -1.993 2.809
76 HB2 ALA 11 HB2 ALA 11 -4.505 -2.006 2.789
77 HB3 ALA 11 HB3 ALA 11 -5.380 -2.947 3.997
78 H ALA 12 HN ALA 12 -3.857 -2.621 0.383
79 HA ALA 12 HA ALA 12 -5.767 -1.594 -1.448
80 HB1 ALA 12 HB1 ALA 12 -3.948 -0.757 -2.629
81 HB2 ALA 12 HB2 ALA 12 -2.950 -2.178 -2.311
82 HB3 ALA 12 HB3 ALA 12 -3.219 -0.991 -1.042
83 H GLU 13 HN GLU 13 -3.682 -4.450 -1.509
84 HA GLU 13 HA GLU 13 -4.443 -5.390 -4.064
85 HB2 GLU 13 HB2 GLU 13 -2.398 -6.068 -2.831
86 HB3 GLU 13 HB1 GLU 13 -3.409 -6.962 -1.678
87 HG2 GLU 13 HG2 GLU 13 -3.568 -7.466 -4.664
88 HG3 GLU 13 HG1 GLU 13 -2.376 -8.280 -3.658
89 H LYS 14 HN LYS 14 -5.593 -6.161 -0.811
90 HA LYS 14 HA LYS 14 -7.491 -8.128 -1.564
91 HB2 LYS 14 HB2 LYS 14 -6.649 -7.898 0.733
92 HB3 LYS 14 HB1 LYS 14 -7.418 -6.321 0.872
93 HG2 LYS 14 HG2 LYS 14 -9.632 -7.375 0.518
94 HG3 LYS 14 HG1 LYS 14 -8.850 -8.950 0.355
95 HD2 LYS 14 HD2 LYS 14 -7.989 -8.770 2.654
96 HD3 LYS 14 HD1 LYS 14 -8.745 -7.185 2.821
97 HE2 LYS 14 HE2 LYS 14 -10.179 -8.895 3.832
98 HE3 LYS 14 HE1 LYS 14 -10.963 -8.224 2.401
99 HZ1 LYS 14 HZ1 LYS 14 -10.959 -10.724 2.618
100 HZ2 LYS 14 HZ2 LYS 14 -9.293 -10.665 2.289
101 HZ3 LYS 14 HZ3 LYS 14 -10.411 -10.102 1.139
102 H ALA 15 HN ALA 15 -7.666 -4.621 -1.156
103 HA ALA 15 HA ALA 15 -10.448 -4.323 -1.422
104 HB1 ALA 15 HB1 ALA 15 -9.980 -2.000 -1.907
105 HB2 ALA 15 HB2 ALA 15 -8.318 -2.385 -2.354
106 HB3 ALA 15 HB3 ALA 15 -8.839 -2.546 -0.678
107 H ASP 16 HN ASP 16 -7.865 -4.523 -3.811
108 HA ASP 16 HA ASP 16 -9.393 -3.905 -6.106
109 HB2 ASP 16 HB2 ASP 16 -6.919 -4.023 -6.097
110 HB3 ASP 16 HB1 ASP 16 -7.016 -5.770 -5.891
111 H GLU 17 HN GLU 17 -8.702 -6.952 -4.439
112 HA GLU 17 HA GLU 17 -9.998 -8.673 -6.264
113 HB2 GLU 17 HB2 GLU 17 -9.451 -8.913 -3.301
114 HB3 GLU 17 HB1 GLU 17 -10.159 -10.215 -4.250
115 HG2 GLU 17 HG2 GLU 17 -8.199 -10.213 -5.738
116 HG3 GLU 17 HG1 GLU 17 -7.490 -8.889 -4.810
117 H LEU 18 HN LEU 18 -11.188 -6.888 -3.442
118 HA LEU 18 HA LEU 18 -13.772 -8.019 -3.389
119 HB2 LEU 18 HB2 LEU 18 -12.765 -5.339 -2.455
120 HB3 LEU 18 HB1 LEU 18 -14.398 -5.928 -2.152
121 HG LEU 18 HG LEU 18 -11.867 -7.385 -1.337
122 HD11 LEU 18 HD11 LEU 18 -12.053 -5.330 -0.083
123 HD12 LEU 18 HD12 LEU 18 -12.531 -6.662 0.964
124 HD13 LEU 18 HD13 LEU 18 -13.759 -5.629 0.234
125 HD21 LEU 18 HD21 LEU 18 -14.804 -7.970 -1.091
126 HD22 LEU 18 HD22 LEU 18 -13.756 -8.436 0.247
127 HD23 LEU 18 HD23 LEU 18 -13.458 -9.073 -1.366
128 H GLY 19 HN GLY 19 -12.456 -5.205 -5.092
129 HA2 GLY 19 HA2 GLY 19 -13.382 -4.844 -7.373
130 HA3 GLY 19 HA1 GLY 19 -14.979 -5.036 -6.662
131 H1 SER 1 HN SER 1 -12.060 -3.148 -5.837
132 HA SER 1 HA SER 1 -13.586 -0.641 -6.030
133 HB2 SER 1 HB2 SER 1 -12.869 0.074 -3.824
134 HB3 SER 1 HB1 SER 1 -13.739 -1.451 -3.670
135 HG SER 1 HG SER 1 -11.766 -1.464 -2.505
136 HA PRO 2 HA PRO 2 -9.165 -0.743 -7.705
137 HB2 PRO 2 HB2 PRO 2 -9.761 0.828 -9.937
138 HB3 PRO 2 HB1 PRO 2 -9.758 -0.948 -9.916
139 HG2 PRO 2 HG2 PRO 2 -12.061 0.940 -9.659
140 HG3 PRO 2 HG1 PRO 2 -11.944 -0.586 -10.560
141 HD2 PRO 2 HD2 PRO 2 -13.210 -0.477 -8.199
142 HD3 PRO 2 HD1 PRO 2 -12.243 -1.898 -8.644
143 H GLU 3 HN GLU 3 -11.513 1.858 -7.379
144 HA GLU 3 HA GLU 3 -9.649 4.016 -7.355
145 HB2 GLU 3 HB2 GLU 3 -12.466 3.716 -6.293
146 HB3 GLU 3 HB1 GLU 3 -11.574 5.243 -6.284
147 HG2 GLU 3 HG2 GLU 3 -11.365 5.222 -8.680
148 HG3 GLU 3 HG1 GLU 3 -12.005 3.580 -8.773
149 H GLU 4 HN GLU 4 -11.099 2.001 -4.827
150 HA GLU 4 HA GLU 4 -9.947 3.455 -2.664
151 HB2 GLU 4 HB2 GLU 4 -11.888 1.917 -2.417
152 HB3 GLU 4 HB1 GLU 4 -10.825 0.556 -2.772
153 HG2 GLU 4 HG2 GLU 4 -11.042 0.746 -0.369
154 HG3 GLU 4 HG1 GLU 4 -9.411 1.232 -0.812
155 H ARG 5 HN ARG 5 -9.006 0.653 -4.576
156 HA ARG 5 HA ARG 5 -6.684 -0.064 -3.181
157 HB2 ARG 5 HB2 ARG 5 -7.513 -1.606 -4.749
158 HB3 ARG 5 HB1 ARG 5 -7.594 -0.403 -6.030
159 HG2 ARG 5 HG2 ARG 5 -4.863 -0.855 -4.908
160 HG3 ARG 5 HG1 ARG 5 -5.551 -2.222 -5.761
161 HD2 ARG 5 HD2 ARG 5 -5.988 -0.821 -7.732
162 HD3 ARG 5 HD1 ARG 5 -5.343 0.583 -6.897
163 HE ARG 5 HE ARG 5 -3.392 -1.463 -6.880
164 HH11 ARG 5 HH11 ARG 5 -1.662 -1.315 -8.330
165 HH12 ARG 5 HH12 ARG 5 -1.805 -0.335 -9.749
166 HH21 ARG 5 HH21 ARG 5 -5.039 0.688 -9.041
167 HH22 ARG 5 HH22 ARG 5 -3.715 0.798 -10.152
168 H ALA 6 HN ALA 6 -7.157 2.206 -5.885
169 HA ALA 6 HA ALA 6 -4.456 2.796 -6.327
170 HB1 ALA 6 HB1 ALA 6 -6.922 4.516 -6.684
171 HB2 ALA 6 HB2 ALA 6 -6.126 3.527 -7.908
172 HB3 ALA 6 HB3 ALA 6 -5.320 4.960 -7.271
173 H GLN 7 HN GLN 7 -6.818 4.301 -4.141
174 HA GLN 7 HA GLN 7 -5.025 6.287 -3.129
175 HB2 GLN 7 HB2 GLN 7 -7.521 5.048 -1.915
176 HB3 GLN 7 HB1 GLN 7 -6.682 6.452 -1.257
177 HG2 GLN 7 HG2 GLN 7 -7.865 6.281 -4.045
178 HG3 GLN 7 HG1 GLN 7 -8.612 7.106 -2.678
179 HE21 GLN 7 HE21 GLN 7 -6.964 7.822 -5.406
180 HE22 GLN 7 HE22 GLN 7 -6.094 9.192 -4.887
181 H LEU 8 HN LEU 8 -5.872 2.998 -2.073
182 HA LEU 8 HA LEU 8 -4.365 3.045 0.331
183 HB2 LEU 8 HB2 LEU 8 -5.325 0.777 -1.395
184 HB3 LEU 8 HB1 LEU 8 -4.485 0.541 0.135
185 HG LEU 8 HG LEU 8 -6.994 2.209 -0.154
186 HD11 LEU 8 HD11 LEU 8 -7.493 -0.097 -0.734
187 HD12 LEU 8 HD12 LEU 8 -8.130 0.245 0.874
188 HD13 LEU 8 HD13 LEU 8 -6.636 -0.671 0.694
189 HD21 LEU 8 HD21 LEU 8 -6.989 1.508 2.419
190 HD22 LEU 8 HD22 LEU 8 -6.060 2.893 1.870
191 HD23 LEU 8 HD23 LEU 8 -5.254 1.351 2.150
192 H CYS 9 HN CYS 9 -3.596 2.135 -2.990
193 HA CYS 9 HA CYS 9 -1.102 0.931 -2.559
194 HB2 CYS 9 HB2 CYS 9 -2.665 1.582 -4.769
195 HB3 CYS 9 HB1 CYS 9 -1.231 2.563 -5.013
196 H THR 10 HN THR 10 -2.002 4.306 -3.050
197 HA THR 10 HA THR 10 0.578 5.458 -3.052
198 HB THR 10 HB THR 10 -2.064 6.573 -2.135
199 HG1 THR 10 HG1 THR 10 -1.441 7.569 -4.411
200 HG21 THR 10 HG21 THR 10 0.544 7.918 -2.830
201 HG22 THR 10 HG22 THR 10 -0.315 7.978 -1.291
202 HG23 THR 10 HG23 THR 10 -0.997 8.771 -2.711
203 H ALA 11 HN ALA 11 -1.719 4.831 -0.400
204 HA ALA 11 HA ALA 11 -0.169 6.017 1.632
205 HB1 ALA 11 HB1 ALA 11 -1.445 4.423 3.150
206 HB2 ALA 11 HB2 ALA 11 -2.196 3.771 1.693
207 HB3 ALA 11 HB3 ALA 11 -2.443 5.462 2.132
208 H ALA 12 HN ALA 12 -0.272 2.686 0.377
209 HA ALA 12 HA ALA 12 1.674 1.634 2.153
210 HB1 ALA 12 HB1 ALA 12 1.553 -0.314 0.878
211 HB2 ALA 12 HB2 ALA 12 1.333 0.565 -0.636
212 HB3 ALA 12 HB3 ALA 12 0.002 0.436 0.508
213 H GLU 13 HN GLU 13 1.883 2.989 -1.114
214 HA GLU 13 HA GLU 13 4.657 2.578 -1.482
215 HB2 GLU 13 HB2 GLU 13 3.013 3.045 -3.292
216 HB3 GLU 13 HB1 GLU 13 2.878 4.713 -2.714
217 HG2 GLU 13 HG2 GLU 13 5.558 3.484 -3.425
218 HG3 GLU 13 HG1 GLU 13 4.536 4.226 -4.651
219 H LYS 14 HN LYS 14 2.802 5.352 -0.330
220 HA LYS 14 HA LYS 14 4.987 7.119 0.031
221 HB2 LYS 14 HB2 LYS 14 2.656 7.881 -0.108
222 HB3 LYS 14 HB1 LYS 14 2.279 7.054 1.399
223 HG2 LYS 14 HG2 LYS 14 3.925 8.475 2.585
224 HG3 LYS 14 HG1 LYS 14 4.317 9.283 1.063
225 HD2 LYS 14 HD2 LYS 14 1.993 10.078 0.877
226 HD3 LYS 14 HD1 LYS 14 1.586 9.257 2.385
227 HE2 LYS 14 HE2 LYS 14 2.028 11.627 2.826
228 HE3 LYS 14 HE1 LYS 14 3.287 10.635 3.564
229 HZ1 LYS 14 HZ1 LYS 14 4.058 12.626 2.252
230 HZ2 LYS 14 HZ2 LYS 14 3.563 11.795 0.854
231 HZ3 LYS 14 HZ3 LYS 14 4.780 11.147 1.846
232 H ALA 15 HN ALA 15 3.404 4.765 2.138
233 HA ALA 15 HA ALA 15 4.722 5.416 4.533
234 HB1 ALA 15 HB1 ALA 15 4.004 3.256 5.316
235 HB2 ALA 15 HB2 ALA 15 3.843 2.654 3.668
236 HB3 ALA 15 HB3 ALA 15 2.734 3.885 4.271
237 H ASP 16 HN ASP 16 5.629 3.323 1.847
238 HA ASP 16 HA ASP 16 7.936 2.166 3.004
239 HB2 ASP 16 HB2 ASP 16 6.897 1.356 0.905
240 HB3 ASP 16 HB1 ASP 16 7.434 2.820 0.089
241 H GLU 17 HN GLU 17 7.417 5.110 1.106
242 HA GLU 17 HA GLU 17 10.118 5.901 0.901
243 HB2 GLU 17 HB2 GLU 17 7.543 7.485 0.874
244 HB3 GLU 17 HB1 GLU 17 9.117 8.214 0.577
245 HG2 GLU 17 HG2 GLU 17 9.485 6.676 -1.311
246 HG3 GLU 17 HG1 GLU 17 7.918 5.922 -1.005
247 H LEU 18 HN LEU 18 7.650 6.535 3.369
248 HA LEU 18 HA LEU 18 9.153 8.383 4.881
249 HB2 LEU 18 HB2 LEU 18 6.952 6.491 5.685
250 HB3 LEU 18 HB1 LEU 18 7.633 7.708 6.762
251 HG LEU 18 HG LEU 18 6.411 8.304 4.052
252 HD11 LEU 18 HD11 LEU 18 4.689 7.508 5.539
253 HD12 LEU 18 HD12 LEU 18 4.546 9.259 5.431
254 HD13 LEU 18 HD13 LEU 18 5.288 8.521 6.849
255 HD21 LEU 18 HD21 LEU 18 7.700 9.973 6.192
256 HD22 LEU 18 HD22 LEU 18 6.322 10.657 5.330
257 HD23 LEU 18 HD23 LEU 18 7.754 10.156 4.441
258 H GLY 19 HN GLY 19 8.928 4.850 5.012
259 HA2 GLY 19 HA2 GLY 19 11.078 3.704 5.527
260 HA3 GLY 19 HA1 GLY 19 11.251 4.823 6.873
261 HB11 B74 100 HB11 0AA 100 2.182 -1.848 -1.113
262 HB12 B74 100 HB12 0AA 100 3.532 -2.928 -1.469
263 HG B74 100 HG 0AA 100 0.629 -1.249 -3.269
264 HE1 B74 100 HE1 0AA 100 4.543 -2.908 -3.663
265 HE2 B74 100 HE2 0AA 100 3.331 0.351 -6.192
266 HZ B74 100 HZ 0AA 100 4.984 -1.401 -5.578
267 HB21 B74 100 HB21 0AA 100 1.188 1.316 -5.952
268 HB22 B74 100 HB22 0AA 100 1.007 1.641 -4.227
Start of MODEL 19
1 H1 SER 1 HN SER 1 8.686 3.211 5.830
2 HA SER 1 HA SER 1 8.654 1.482 8.213
3 HB2 SER 1 HB2 SER 1 6.137 1.895 8.267
4 HB3 SER 1 HB1 SER 1 7.169 3.177 8.889
5 HG SER 1 HG SER 1 5.885 3.005 6.370
6 HA PRO 2 HA PRO 2 7.889 -0.620 4.057
7 HB2 PRO 2 HB2 PRO 2 9.469 -2.837 4.638
8 HB3 PRO 2 HB1 PRO 2 10.052 -1.376 3.812
9 HG2 PRO 2 HG2 PRO 2 10.281 -2.130 6.696
10 HG3 PRO 2 HG1 PRO 2 11.491 -1.405 5.621
11 HD2 PRO 2 HD2 PRO 2 10.154 0.091 7.393
12 HD3 PRO 2 HD1 PRO 2 10.556 0.734 5.787
13 H GLU 3 HN GLU 3 7.791 -1.697 7.392
14 HA GLU 3 HA GLU 3 6.245 -4.061 7.011
15 HB2 GLU 3 HB2 GLU 3 6.595 -2.192 9.360
16 HB3 GLU 3 HB1 GLU 3 5.685 -3.708 9.440
17 HG2 GLU 3 HG2 GLU 3 7.615 -4.999 8.869
18 HG3 GLU 3 HG1 GLU 3 8.535 -3.554 8.442
19 H GLU 4 HN GLU 4 5.436 -0.657 7.570
20 HA GLU 4 HA GLU 4 2.631 -1.091 7.804
21 HB2 GLU 4 HB2 GLU 4 4.236 1.351 7.042
22 HB3 GLU 4 HB1 GLU 4 2.480 1.358 7.212
23 HG2 GLU 4 HG2 GLU 4 2.649 0.616 9.517
24 HG3 GLU 4 HG1 GLU 4 4.399 0.465 9.378
25 H ARG 5 HN ARG 5 4.804 -0.464 5.100
26 HA ARG 5 HA ARG 5 2.868 -0.072 3.112
27 HB2 ARG 5 HB2 ARG 5 5.101 0.448 2.589
28 HB3 ARG 5 HB1 ARG 5 5.695 -1.126 3.106
29 HG2 ARG 5 HG2 ARG 5 3.697 -1.187 0.879
30 HG3 ARG 5 HG1 ARG 5 5.250 -0.450 0.488
31 HD2 ARG 5 HD2 ARG 5 6.447 -2.454 1.234
32 HD3 ARG 5 HD1 ARG 5 4.941 -3.203 1.737
33 HE ARG 5 HE ARG 5 4.468 -3.684 -0.504
34 HH11 ARG 5 HH11 ARG 5 5.065 -3.808 -2.705
35 HH12 ARG 5 HH12 ARG 5 6.416 -2.887 -3.277
36 HH21 ARG 5 HH21 ARG 5 7.106 -1.484 -0.178
37 HH22 ARG 5 HH22 ARG 5 7.575 -1.570 -1.843
38 H ALA 6 HN ALA 6 4.443 -3.098 4.193
39 HA ALA 6 HA ALA 6 3.097 -4.775 2.375
40 HB1 ALA 6 HB1 ALA 6 5.023 -5.619 3.491
41 HB2 ALA 6 HB2 ALA 6 3.660 -6.579 4.065
42 HB3 ALA 6 HB3 ALA 6 4.328 -5.299 5.080
43 H GLN 7 HN GLN 7 2.282 -3.751 5.661
44 HA GLN 7 HA GLN 7 -0.007 -5.377 5.979
45 HB2 GLN 7 HB2 GLN 7 0.783 -2.731 7.205
46 HB3 GLN 7 HB1 GLN 7 -0.640 -3.645 7.708
47 HG2 GLN 7 HG2 GLN 7 0.732 -5.544 8.342
48 HG3 GLN 7 HG1 GLN 7 2.175 -4.772 7.682
49 HE21 GLN 7 HE21 GLN 7 1.553 -5.598 10.542
50 HE22 GLN 7 HE22 GLN 7 1.761 -4.177 11.453
51 H LEU 8 HN LEU 8 0.424 -2.138 4.615
52 HA LEU 8 HA LEU 8 -2.423 -1.835 4.117
53 HB2 LEU 8 HB2 LEU 8 0.022 -0.163 3.768
54 HB3 LEU 8 HB1 LEU 8 -1.372 0.210 2.756
55 HG LEU 8 HG LEU 8 -2.788 0.484 4.712
56 HD11 LEU 8 HD11 LEU 8 -2.054 -1.096 6.296
57 HD12 LEU 8 HD12 LEU 8 -1.555 0.435 7.011
58 HD13 LEU 8 HD13 LEU 8 -0.377 -0.575 6.178
59 HD21 LEU 8 HD21 LEU 8 -0.193 1.905 5.312
60 HD22 LEU 8 HD22 LEU 8 -1.837 2.490 5.563
61 HD23 LEU 8 HD23 LEU 8 -1.202 2.328 3.927
62 H CYS 9 HN CYS 9 0.291 -3.203 2.507
63 HA CYS 9 HA CYS 9 -0.471 -2.817 -0.184
64 HB2 CYS 9 HB2 CYS 9 1.757 -3.713 0.660
65 HB3 CYS 9 HB1 CYS 9 0.947 -5.263 0.878
66 H THR 10 HN THR 10 -1.177 -5.448 2.117
67 HA THR 10 HA THR 10 -2.725 -7.002 0.300
68 HB THR 10 HB THR 10 -1.756 -7.725 2.557
69 HG1 THR 10 HG1 THR 10 -3.377 -8.828 1.197
70 HG21 THR 10 HG21 THR 10 -2.933 -7.280 4.539
71 HG22 THR 10 HG22 THR 10 -4.393 -6.800 3.673
72 HG23 THR 10 HG23 THR 10 -2.995 -5.731 3.703
73 H ALA 11 HN ALA 11 -3.554 -4.395 2.535
74 HA ALA 11 HA ALA 11 -6.350 -4.619 2.310
75 HB1 ALA 11 HB1 ALA 11 -6.410 -2.292 3.060
76 HB2 ALA 11 HB2 ALA 11 -4.697 -2.112 2.684
77 HB3 ALA 11 HB3 ALA 11 -5.207 -3.197 3.978
78 H ALA 12 HN ALA 12 -3.999 -2.747 0.385
79 HA ALA 12 HA ALA 12 -5.927 -1.575 -1.339
80 HB1 ALA 12 HB1 ALA 12 -3.462 -0.918 -0.966
81 HB2 ALA 12 HB2 ALA 12 -4.102 -0.808 -2.605
82 HB3 ALA 12 HB3 ALA 12 -3.089 -2.176 -2.145
83 H GLU 13 HN GLU 13 -3.896 -4.482 -1.643
84 HA GLU 13 HA GLU 13 -4.804 -5.197 -4.242
85 HB2 GLU 13 HB2 GLU 13 -2.703 -6.047 -3.280
86 HB3 GLU 13 HB1 GLU 13 -3.619 -6.950 -2.069
87 HG2 GLU 13 HG2 GLU 13 -4.712 -8.253 -3.840
88 HG3 GLU 13 HG1 GLU 13 -3.873 -7.314 -5.073
89 H LYS 14 HN LYS 14 -5.798 -6.133 -0.996
90 HA LYS 14 HA LYS 14 -7.708 -8.073 -1.723
91 HB2 LYS 14 HB2 LYS 14 -6.818 -7.852 0.558
92 HB3 LYS 14 HB1 LYS 14 -7.609 -6.286 0.727
93 HG2 LYS 14 HG2 LYS 14 -9.815 -7.371 0.394
94 HG3 LYS 14 HG1 LYS 14 -9.012 -8.932 0.213
95 HD2 LYS 14 HD2 LYS 14 -8.120 -8.734 2.510
96 HD3 LYS 14 HD1 LYS 14 -8.940 -7.181 2.687
97 HE2 LYS 14 HE2 LYS 14 -11.116 -8.277 2.315
98 HE3 LYS 14 HE1 LYS 14 -10.304 -9.832 2.130
99 HZ1 LYS 14 HZ1 LYS 14 -10.928 -8.361 4.520
100 HZ2 LYS 14 HZ2 LYS 14 -9.320 -8.911 4.469
101 HZ3 LYS 14 HZ3 LYS 14 -10.604 -10.014 4.317
102 H ALA 15 HN ALA 15 -7.936 -4.566 -1.236
103 HA ALA 15 HA ALA 15 -10.726 -4.351 -1.447
104 HB1 ALA 15 HB1 ALA 15 -9.513 -2.460 -0.654
105 HB2 ALA 15 HB2 ALA 15 -10.189 -1.981 -2.210
106 HB3 ALA 15 HB3 ALA 15 -8.490 -2.431 -2.089
107 H ASP 16 HN ASP 16 -8.188 -4.367 -3.890
108 HA ASP 16 HA ASP 16 -9.814 -3.757 -6.122
109 HB2 ASP 16 HB2 ASP 16 -7.349 -3.683 -6.186
110 HB3 ASP 16 HB1 ASP 16 -7.299 -5.440 -6.025
111 H GLU 17 HN GLU 17 -8.938 -6.813 -4.572
112 HA GLU 17 HA GLU 17 -10.125 -8.550 -6.449
113 HB2 GLU 17 HB2 GLU 17 -9.586 -8.839 -3.488
114 HB3 GLU 17 HB1 GLU 17 -10.188 -10.158 -4.491
115 HG2 GLU 17 HG2 GLU 17 -8.222 -9.984 -5.944
116 HG3 GLU 17 HG1 GLU 17 -7.628 -8.615 -5.003
117 H LEU 18 HN LEU 18 -11.420 -6.906 -3.595
118 HA LEU 18 HA LEU 18 -13.939 -8.173 -3.541
119 HB2 LEU 18 HB2 LEU 18 -13.043 -5.458 -2.610
120 HB3 LEU 18 HB1 LEU 18 -14.647 -6.113 -2.287
121 HG LEU 18 HG LEU 18 -12.058 -7.498 -1.517
122 HD11 LEU 18 HD11 LEU 18 -12.555 -5.277 -0.355
123 HD12 LEU 18 HD12 LEU 18 -12.371 -6.678 0.696
124 HD13 LEU 18 HD13 LEU 18 -13.979 -6.067 0.316
125 HD21 LEU 18 HD21 LEU 18 -13.637 -9.211 -1.522
126 HD22 LEU 18 HD22 LEU 18 -14.983 -8.126 -1.175
127 HD23 LEU 18 HD23 LEU 18 -13.870 -8.595 0.110
128 H GLY 19 HN GLY 19 -12.785 -5.279 -5.219
129 HA2 GLY 19 HA2 GLY 19 -13.819 -5.039 -7.518
130 HA3 GLY 19 HA1 GLY 19 -15.368 -5.117 -6.684
131 H1 SER 1 HN SER 1 -12.395 -3.418 -5.712
132 HA SER 1 HA SER 1 -13.689 -0.817 -6.177
133 HB2 SER 1 HB2 SER 1 -12.801 -0.137 -3.882
134 HB3 SER 1 HB1 SER 1 -14.237 -1.154 -3.910
135 HG SER 1 HG SER 1 -11.564 -1.841 -3.331
136 HA PRO 2 HA PRO 2 -9.159 -1.219 -7.445
137 HB2 PRO 2 HB2 PRO 2 -9.480 0.176 -9.834
138 HB3 PRO 2 HB1 PRO 2 -9.603 -1.589 -9.675
139 HG2 PRO 2 HG2 PRO 2 -11.783 0.454 -9.743
140 HG3 PRO 2 HG1 PRO 2 -11.697 -1.128 -10.539
141 HD2 PRO 2 HD2 PRO 2 -13.137 -0.787 -8.307
142 HD3 PRO 2 HD1 PRO 2 -12.235 -2.292 -8.581
143 H GLU 3 HN GLU 3 -11.435 1.448 -7.348
144 HA GLU 3 HA GLU 3 -9.561 3.588 -7.430
145 HB2 GLU 3 HB2 GLU 3 -12.336 3.335 -6.262
146 HB3 GLU 3 HB1 GLU 3 -11.437 4.856 -6.327
147 HG2 GLU 3 HG2 GLU 3 -11.323 4.789 -8.715
148 HG3 GLU 3 HG1 GLU 3 -11.923 3.129 -8.759
149 H GLU 4 HN GLU 4 -10.947 1.650 -4.807
150 HA GLU 4 HA GLU 4 -9.756 3.151 -2.704
151 HB2 GLU 4 HB2 GLU 4 -10.745 0.300 -2.843
152 HB3 GLU 4 HB1 GLU 4 -10.119 1.037 -1.366
153 HG2 GLU 4 HG2 GLU 4 -11.800 2.787 -1.470
154 HG3 GLU 4 HG1 GLU 4 -12.390 2.176 -3.013
155 H ARG 5 HN ARG 5 -8.696 0.401 -4.639
156 HA ARG 5 HA ARG 5 -6.379 -0.236 -3.208
157 HB2 ARG 5 HB2 ARG 5 -7.104 -1.763 -4.840
158 HB3 ARG 5 HB1 ARG 5 -7.215 -0.529 -6.090
159 HG2 ARG 5 HG2 ARG 5 -4.489 -0.898 -4.922
160 HG3 ARG 5 HG1 ARG 5 -5.110 -2.271 -5.841
161 HD2 ARG 5 HD2 ARG 5 -5.532 -0.835 -7.787
162 HD3 ARG 5 HD1 ARG 5 -4.998 0.577 -6.892
163 HE ARG 5 HE ARG 5 -2.782 -0.102 -7.204
164 HH11 ARG 5 HH11 ARG 5 -1.203 -1.440 -8.168
165 HH12 ARG 5 HH12 ARG 5 -1.672 -2.959 -8.856
166 HH21 ARG 5 HH21 ARG 5 -5.027 -2.585 -8.049
167 HH22 ARG 5 HH22 ARG 5 -3.841 -3.608 -8.788
168 H ALA 6 HN ALA 6 -6.816 1.993 -5.969
169 HA ALA 6 HA ALA 6 -4.130 2.799 -6.123
170 HB1 ALA 6 HB1 ALA 6 -5.547 3.311 -7.956
171 HB2 ALA 6 HB2 ALA 6 -5.116 4.864 -7.240
172 HB3 ALA 6 HB3 ALA 6 -6.700 4.156 -6.925
173 H GLN 7 HN GLN 7 -6.851 4.098 -4.284
174 HA GLN 7 HA GLN 7 -5.505 6.359 -3.240
175 HB2 GLN 7 HB2 GLN 7 -7.850 4.750 -2.220
176 HB3 GLN 7 HB1 GLN 7 -7.291 6.239 -1.457
177 HG2 GLN 7 HG2 GLN 7 -7.691 7.500 -3.490
178 HG3 GLN 7 HG1 GLN 7 -8.075 6.023 -4.378
179 HE21 GLN 7 HE21 GLN 7 -9.822 8.438 -3.777
180 HE22 GLN 7 HE22 GLN 7 -11.194 7.792 -3.006
181 H LEU 8 HN LEU 8 -5.757 3.010 -2.118
182 HA LEU 8 HA LEU 8 -4.256 3.598 0.311
183 HB2 LEU 8 HB2 LEU 8 -5.696 1.258 -0.841
184 HB3 LEU 8 HB1 LEU 8 -4.384 0.911 0.285
185 HG LEU 8 HG LEU 8 -5.415 2.311 1.994
186 HD11 LEU 8 HD11 LEU 8 -6.461 4.096 0.879
187 HD12 LEU 8 HD12 LEU 8 -7.837 3.137 1.423
188 HD13 LEU 8 HD13 LEU 8 -7.294 3.031 -0.250
189 HD21 LEU 8 HD21 LEU 8 -7.614 0.619 0.802
190 HD22 LEU 8 HD22 LEU 8 -7.266 0.913 2.506
191 HD23 LEU 8 HD23 LEU 8 -6.183 -0.093 1.547
192 H CYS 9 HN CYS 9 -3.585 2.769 -2.942
193 HA CYS 9 HA CYS 9 -1.216 1.258 -2.611
194 HB2 CYS 9 HB2 CYS 9 -2.552 1.618 -4.766
195 HB3 CYS 9 HB1 CYS 9 -1.727 3.170 -4.889
196 H THR 10 HN THR 10 -1.765 4.752 -3.013
197 HA THR 10 HA THR 10 0.969 5.512 -2.924
198 HB THR 10 HB THR 10 -1.029 6.909 -3.705
199 HG1 THR 10 HG1 THR 10 1.178 7.639 -3.242
200 HG21 THR 10 HG21 THR 10 -2.324 8.091 -2.140
201 HG22 THR 10 HG22 THR 10 -1.179 7.796 -0.831
202 HG23 THR 10 HG23 THR 10 -2.205 6.489 -1.415
203 H ALA 11 HN ALA 11 -1.491 5.070 -0.431
204 HA ALA 11 HA ALA 11 -0.018 6.175 1.699
205 HB1 ALA 11 HB1 ALA 11 -1.476 4.838 3.150
206 HB2 ALA 11 HB2 ALA 11 -1.994 3.884 1.761
207 HB3 ALA 11 HB3 ALA 11 -2.409 5.595 1.860
208 H ALA 12 HN ALA 12 -0.165 2.846 0.433
209 HA ALA 12 HA ALA 12 1.640 1.752 2.330
210 HB1 ALA 12 HB1 ALA 12 0.007 0.547 0.725
211 HB2 ALA 12 HB2 ALA 12 1.570 -0.205 1.040
212 HB3 ALA 12 HB3 ALA 12 1.305 0.681 -0.462
213 H GLU 13 HN GLU 13 2.097 3.001 -0.968
214 HA GLU 13 HA GLU 13 4.885 2.459 -1.094
215 HB2 GLU 13 HB2 GLU 13 3.491 2.823 -3.094
216 HB3 GLU 13 HB1 GLU 13 3.259 4.509 -2.623
217 HG2 GLU 13 HG2 GLU 13 5.677 4.906 -2.773
218 HG3 GLU 13 HG1 GLU 13 5.948 3.210 -3.166
219 H LYS 14 HN LYS 14 3.014 5.301 -0.186
220 HA LYS 14 HA LYS 14 5.170 7.083 0.181
221 HB2 LYS 14 HB2 LYS 14 2.832 7.822 -0.001
222 HB3 LYS 14 HB1 LYS 14 2.451 7.036 1.531
223 HG2 LYS 14 HG2 LYS 14 4.087 8.499 2.684
224 HG3 LYS 14 HG1 LYS 14 4.478 9.268 1.144
225 HD2 LYS 14 HD2 LYS 14 2.135 10.036 0.941
226 HD3 LYS 14 HD1 LYS 14 1.759 9.278 2.490
227 HE2 LYS 14 HE2 LYS 14 3.418 10.716 3.608
228 HE3 LYS 14 HE1 LYS 14 3.809 11.473 2.063
229 HZ1 LYS 14 HZ1 LYS 14 1.577 11.927 3.809
230 HZ2 LYS 14 HZ2 LYS 14 1.113 11.679 2.194
231 HZ3 LYS 14 HZ3 LYS 14 2.213 12.914 2.584
232 H ALA 15 HN ALA 15 3.560 4.800 2.372
233 HA ALA 15 HA ALA 15 4.878 5.568 4.731
234 HB1 ALA 15 HB1 ALA 15 2.995 4.127 4.930
235 HB2 ALA 15 HB2 ALA 15 4.383 3.160 5.426
236 HB3 ALA 15 HB3 ALA 15 3.691 2.950 3.819
237 H ASP 16 HN ASP 16 5.764 3.299 2.186
238 HA ASP 16 HA ASP 16 8.069 2.233 3.425
239 HB2 ASP 16 HB2 ASP 16 7.014 1.226 1.433
240 HB3 ASP 16 HB1 ASP 16 7.528 2.614 0.471
241 H GLU 17 HN GLU 17 7.570 5.049 1.343
242 HA GLU 17 HA GLU 17 10.276 5.777 1.025
243 HB2 GLU 17 HB2 GLU 17 7.727 7.403 0.980
244 HB3 GLU 17 HB1 GLU 17 9.306 8.072 0.571
245 HG2 GLU 17 HG2 GLU 17 9.573 6.416 -1.216
246 HG3 GLU 17 HG1 GLU 17 8.029 5.681 -0.785
247 H LEU 18 HN LEU 18 7.888 6.580 3.511
248 HA LEU 18 HA LEU 18 9.420 8.501 4.894
249 HB2 LEU 18 HB2 LEU 18 7.242 6.639 5.810
250 HB3 LEU 18 HB1 LEU 18 7.926 7.907 6.826
251 HG LEU 18 HG LEU 18 6.691 8.396 4.098
252 HD11 LEU 18 HD11 LEU 18 5.119 7.554 5.924
253 HD12 LEU 18 HD12 LEU 18 4.710 9.112 5.208
254 HD13 LEU 18 HD13 LEU 18 5.489 9.044 6.787
255 HD21 LEU 18 HD21 LEU 18 8.024 10.271 4.447
256 HD22 LEU 18 HD22 LEU 18 7.941 10.145 6.203
257 HD23 LEU 18 HD23 LEU 18 6.572 10.786 5.296
258 H GLY 19 HN GLY 19 9.189 4.984 5.210
259 HA2 GLY 19 HA2 GLY 19 11.425 3.934 5.762
260 HA3 GLY 19 HA1 GLY 19 11.448 5.024 7.145
261 HB11 B74 100 HB11 0AA 100 1.559 -2.342 -1.222
262 HB12 B74 100 HB12 0AA 100 2.993 -3.179 -1.820
263 HG B74 100 HG 0AA 100 -0.061 -1.422 -2.709
264 HE1 B74 100 HE1 0AA 100 3.176 -3.839 -4.196
265 HE2 B74 100 HE2 0AA 100 0.935 -1.339 -6.897
266 HZ B74 100 HZ 0AA 100 2.783 -2.953 -6.486
267 HB21 B74 100 HB21 0AA 100 -1.566 -0.415 -4.280
268 HB22 B74 100 HB22 0AA 100 -1.352 -0.611 -6.022
Start of MODEL 20
1 H1 SER 1 HN SER 1 8.555 2.752 5.439
2 HA SER 1 HA SER 1 8.628 1.321 8.026
3 HB2 SER 1 HB2 SER 1 6.194 2.684 6.854
4 HB3 SER 1 HB1 SER 1 6.212 1.654 8.283
5 HG SER 1 HG SER 1 7.935 3.222 8.994
6 HA PRO 2 HA PRO 2 8.163 -1.457 4.285
7 HB2 PRO 2 HB2 PRO 2 9.598 -3.192 6.286
8 HB3 PRO 2 HB1 PRO 2 9.888 -3.001 4.542
9 HG2 PRO 2 HG2 PRO 2 11.502 -1.875 6.328
10 HG3 PRO 2 HG1 PRO 2 11.076 -1.027 4.823
11 HD2 PRO 2 HD2 PRO 2 10.076 -0.546 7.612
12 HD3 PRO 2 HD1 PRO 2 10.386 0.620 6.304
13 H GLU 3 HN GLU 3 7.713 -2.060 7.770
14 HA GLU 3 HA GLU 3 6.013 -4.319 7.552
15 HB2 GLU 3 HB2 GLU 3 6.281 -2.185 9.685
16 HB3 GLU 3 HB1 GLU 3 5.278 -3.631 9.864
17 HG2 GLU 3 HG2 GLU 3 7.158 -5.083 9.685
18 HG3 GLU 3 HG1 GLU 3 8.203 -3.770 9.118
19 H GLU 4 HN GLU 4 5.332 -0.829 7.692
20 HA GLU 4 HA GLU 4 2.486 -1.102 7.647
21 HB2 GLU 4 HB2 GLU 4 4.340 1.163 6.917
22 HB3 GLU 4 HB1 GLU 4 2.588 1.307 6.858
23 HG2 GLU 4 HG2 GLU 4 4.129 0.464 9.314
24 HG3 GLU 4 HG1 GLU 4 3.581 2.110 9.004
25 H ARG 5 HN ARG 5 4.971 -0.795 5.149
26 HA ARG 5 HA ARG 5 3.293 -0.422 2.940
27 HB2 ARG 5 HB2 ARG 5 5.624 -0.129 2.609
28 HB3 ARG 5 HB1 ARG 5 6.006 -1.710 3.288
29 HG2 ARG 5 HG2 ARG 5 4.171 -1.821 0.920
30 HG3 ARG 5 HG1 ARG 5 5.761 -1.174 0.564
31 HD2 ARG 5 HD2 ARG 5 6.827 -3.145 1.608
32 HD3 ARG 5 HD1 ARG 5 5.251 -3.803 2.006
33 HE ARG 5 HE ARG 5 5.414 -3.250 -0.788
34 HH11 ARG 5 HH11 ARG 5 5.647 -5.019 -2.189
35 HH12 ARG 5 HH12 ARG 5 6.189 -6.542 -1.568
36 HH21 ARG 5 HH21 ARG 5 6.482 -5.408 1.696
37 HH22 ARG 5 HH22 ARG 5 6.662 -6.762 0.632
38 H ALA 6 HN ALA 6 4.490 -3.430 4.450
39 HA ALA 6 HA ALA 6 3.255 -5.194 2.619
40 HB1 ALA 6 HB1 ALA 6 3.922 -5.656 5.539
41 HB2 ALA 6 HB2 ALA 6 5.050 -5.857 4.197
42 HB3 ALA 6 HB3 ALA 6 3.638 -6.906 4.327
43 H GLN 7 HN GLN 7 2.201 -3.939 5.783
44 HA GLN 7 HA GLN 7 -0.298 -5.345 5.799
45 HB2 GLN 7 HB2 GLN 7 0.650 -2.856 7.257
46 HB3 GLN 7 HB1 GLN 7 -0.899 -3.642 7.561
47 HG2 GLN 7 HG2 GLN 7 0.265 -5.741 8.124
48 HG3 GLN 7 HG1 GLN 7 1.819 -4.962 7.814
49 HE21 GLN 7 HE21 GLN 7 2.729 -4.754 9.883
50 HE22 GLN 7 HE22 GLN 7 1.944 -4.013 11.203
51 H LEU 8 HN LEU 8 0.660 -2.094 4.753
52 HA LEU 8 HA LEU 8 -1.929 -1.161 4.132
53 HB2 LEU 8 HB2 LEU 8 0.783 -0.311 3.160
54 HB3 LEU 8 HB1 LEU 8 -0.713 0.520 2.755
55 HG LEU 8 HG LEU 8 0.068 -0.020 5.625
56 HD11 LEU 8 HD11 LEU 8 0.603 2.434 3.950
57 HD12 LEU 8 HD12 LEU 8 1.831 1.339 4.569
58 HD13 LEU 8 HD13 LEU 8 0.871 2.316 5.678
59 HD21 LEU 8 HD21 LEU 8 -1.427 2.078 5.855
60 HD22 LEU 8 HD22 LEU 8 -2.195 0.531 5.573
61 HD23 LEU 8 HD23 LEU 8 -2.003 1.667 4.241
62 H CYS 9 HN CYS 9 0.532 -2.839 2.273
63 HA CYS 9 HA CYS 9 -0.689 -2.646 -0.251
64 HB2 CYS 9 HB2 CYS 9 1.405 -4.323 0.991
65 HB3 CYS 9 HB1 CYS 9 0.611 -5.070 -0.383
66 H THR 10 HN THR 10 -1.136 -4.897 2.428
67 HA THR 10 HA THR 10 -2.782 -6.789 1.117
68 HB THR 10 HB THR 10 -2.859 -5.864 3.979
69 HG1 THR 10 HG1 THR 10 -0.857 -6.657 3.541
70 HG21 THR 10 HG21 THR 10 -4.864 -7.086 3.464
71 HG22 THR 10 HG22 THR 10 -3.790 -8.158 4.361
72 HG23 THR 10 HG23 THR 10 -3.936 -8.319 2.610
73 H ALA 11 HN ALA 11 -3.572 -3.747 2.786
74 HA ALA 11 HA ALA 11 -6.394 -3.956 2.547
75 HB1 ALA 11 HB1 ALA 11 -6.445 -1.626 3.054
76 HB2 ALA 11 HB2 ALA 11 -4.826 -1.374 2.399
77 HB3 ALA 11 HB3 ALA 11 -5.040 -2.264 3.906
78 H ALA 12 HN ALA 12 -3.945 -2.508 0.384
79 HA ALA 12 HA ALA 12 -5.824 -1.638 -1.592
80 HB1 ALA 12 HB1 ALA 12 -2.951 -2.306 -2.184
81 HB2 ALA 12 HB2 ALA 12 -3.364 -0.894 -1.223
82 HB3 ALA 12 HB3 ALA 12 -3.959 -1.035 -2.874
83 H GLU 13 HN GLU 13 -3.786 -4.521 -1.235
84 HA GLU 13 HA GLU 13 -4.459 -5.714 -3.710
85 HB2 GLU 13 HB2 GLU 13 -2.504 -6.397 -2.381
86 HB3 GLU 13 HB1 GLU 13 -3.583 -7.028 -1.111
87 HG2 GLU 13 HG2 GLU 13 -4.541 -8.641 -2.707
88 HG3 GLU 13 HG1 GLU 13 -3.569 -7.969 -4.016
89 H LYS 14 HN LYS 14 -5.813 -6.045 -0.451
90 HA LYS 14 HA LYS 14 -7.727 -8.024 -1.073
91 HB2 LYS 14 HB2 LYS 14 -7.068 -7.490 1.231
92 HB3 LYS 14 HB1 LYS 14 -7.796 -5.898 1.077
93 HG2 LYS 14 HG2 LYS 14 -10.011 -6.947 0.682
94 HG3 LYS 14 HG1 LYS 14 -9.269 -8.547 0.785
95 HD2 LYS 14 HD2 LYS 14 -8.586 -8.062 3.111
96 HD3 LYS 14 HD1 LYS 14 -9.343 -6.472 2.997
97 HE2 LYS 14 HE2 LYS 14 -11.528 -7.538 2.572
98 HE3 LYS 14 HE1 LYS 14 -10.773 -9.128 2.681
99 HZ1 LYS 14 HZ1 LYS 14 -11.072 -7.107 4.823
100 HZ2 LYS 14 HZ2 LYS 14 -10.019 -8.434 4.958
101 HZ3 LYS 14 HZ3 LYS 14 -11.691 -8.686 4.785
102 H ALA 15 HN ALA 15 -7.870 -4.481 -1.058
103 HA ALA 15 HA ALA 15 -10.606 -4.218 -1.632
104 HB1 ALA 15 HB1 ALA 15 -8.367 -2.362 -2.465
105 HB2 ALA 15 HB2 ALA 15 -9.129 -2.358 -0.875
106 HB3 ALA 15 HB3 ALA 15 -10.071 -1.942 -2.307
107 H ASP 16 HN ASP 16 -7.807 -4.613 -3.724
108 HA ASP 16 HA ASP 16 -9.067 -4.130 -6.196
109 HB2 ASP 16 HB2 ASP 16 -6.618 -4.294 -5.926
110 HB3 ASP 16 HB1 ASP 16 -6.777 -6.021 -5.588
111 H GLU 17 HN GLU 17 -8.654 -7.132 -4.326
112 HA GLU 17 HA GLU 17 -9.845 -8.846 -6.215
113 HB2 GLU 17 HB2 GLU 17 -8.453 -9.526 -4.205
114 HB3 GLU 17 HB1 GLU 17 -9.877 -9.209 -3.210
115 HG2 GLU 17 HG2 GLU 17 -9.992 -11.047 -5.609
116 HG3 GLU 17 HG1 GLU 17 -9.526 -11.633 -4.018
117 H LEU 18 HN LEU 18 -11.175 -6.965 -3.535
118 HA LEU 18 HA LEU 18 -13.794 -7.999 -3.612
119 HB2 LEU 18 HB2 LEU 18 -12.721 -5.336 -2.716
120 HB3 LEU 18 HB1 LEU 18 -14.400 -5.813 -2.508
121 HG LEU 18 HG LEU 18 -12.051 -7.437 -1.480
122 HD11 LEU 18 HD11 LEU 18 -13.914 -5.740 0.178
123 HD12 LEU 18 HD12 LEU 18 -12.388 -5.111 -0.429
124 HD13 LEU 18 HD13 LEU 18 -12.397 -6.485 0.666
125 HD21 LEU 18 HD21 LEU 18 -15.051 -7.707 -1.375
126 HD22 LEU 18 HD22 LEU 18 -14.124 -8.235 0.020
127 HD23 LEU 18 HD23 LEU 18 -13.815 -8.948 -1.549
128 H GLY 19 HN GLY 19 -12.278 -5.301 -5.302
129 HA2 GLY 19 HA2 GLY 19 -13.018 -4.947 -7.633
130 HA3 GLY 19 HA1 GLY 19 -14.672 -5.146 -7.073
131 H1 SER 1 HN SER 1 -11.875 -3.233 -5.902
132 HA SER 1 HA SER 1 -13.481 -0.778 -6.247
133 HB2 SER 1 HB2 SER 1 -11.970 -1.531 -3.735
134 HB3 SER 1 HB1 SER 1 -12.778 0.004 -4.036
135 HG SER 1 HG SER 1 -14.688 -1.437 -4.456
136 HA PRO 2 HA PRO 2 -9.156 -0.613 -8.059
137 HB2 PRO 2 HB2 PRO 2 -10.755 1.226 -9.829
138 HB3 PRO 2 HB1 PRO 2 -9.516 0.028 -10.269
139 HG2 PRO 2 HG2 PRO 2 -12.093 -0.473 -10.662
140 HG3 PRO 2 HG1 PRO 2 -10.995 -1.756 -10.107
141 HD2 PRO 2 HD2 PRO 2 -13.046 -0.222 -8.547
142 HD3 PRO 2 HD1 PRO 2 -12.535 -1.918 -8.383
143 H GLU 3 HN GLU 3 -11.571 1.917 -7.396
144 HA GLU 3 HA GLU 3 -9.801 4.127 -7.295
145 HB2 GLU 3 HB2 GLU 3 -12.460 3.605 -5.945
146 HB3 GLU 3 HB1 GLU 3 -11.623 5.162 -5.893
147 HG2 GLU 3 HG2 GLU 3 -11.742 5.413 -8.266
148 HG3 GLU 3 HG1 GLU 3 -12.265 3.735 -8.478
149 H GLU 4 HN GLU 4 -10.945 1.880 -4.779
150 HA GLU 4 HA GLU 4 -9.562 3.140 -2.623
151 HB2 GLU 4 HB2 GLU 4 -10.613 0.341 -3.022
152 HB3 GLU 4 HB1 GLU 4 -9.863 0.876 -1.524
153 HG2 GLU 4 HG2 GLU 4 -12.223 2.252 -2.806
154 HG3 GLU 4 HG1 GLU 4 -12.353 1.062 -1.512
155 H ARG 5 HN ARG 5 -8.706 0.583 -4.918
156 HA ARG 5 HA ARG 5 -6.304 -0.239 -3.745
157 HB2 ARG 5 HB2 ARG 5 -7.150 -1.553 -5.525
158 HB3 ARG 5 HB1 ARG 5 -7.297 -0.158 -6.596
159 HG2 ARG 5 HG2 ARG 5 -4.513 -0.632 -5.592
160 HG3 ARG 5 HG1 ARG 5 -5.148 -1.927 -6.594
161 HD2 ARG 5 HD2 ARG 5 -5.745 -0.301 -8.361
162 HD3 ARG 5 HD1 ARG 5 -5.135 1.011 -7.374
163 HE ARG 5 HE ARG 5 -3.127 -0.986 -7.717
164 HH11 ARG 5 HH11 ARG 5 -1.425 -0.515 -9.140
165 HH12 ARG 5 HH12 ARG 5 -1.603 0.758 -10.302
166 HH21 ARG 5 HH21 ARG 5 -4.822 1.576 -9.307
167 HH22 ARG 5 HH22 ARG 5 -3.526 1.941 -10.397
168 H ALA 6 HN ALA 6 -6.947 2.343 -6.121
169 HA ALA 6 HA ALA 6 -4.262 3.157 -6.436
170 HB1 ALA 6 HB1 ALA 6 -6.789 4.810 -6.698
171 HB2 ALA 6 HB2 ALA 6 -6.089 3.813 -7.973
172 HB3 ALA 6 HB3 ALA 6 -5.210 5.218 -7.369
173 H GLN 7 HN GLN 7 -6.857 4.333 -4.301
174 HA GLN 7 HA GLN 7 -5.251 6.348 -3.039
175 HB2 GLN 7 HB2 GLN 7 -7.805 4.948 -2.182
176 HB3 GLN 7 HB1 GLN 7 -7.079 6.296 -1.306
177 HG2 GLN 7 HG2 GLN 7 -7.235 7.700 -3.333
178 HG3 GLN 7 HG1 GLN 7 -7.978 6.353 -4.201
179 HE21 GLN 7 HE21 GLN 7 -10.144 6.980 -4.444
180 HE22 GLN 7 HE22 GLN 7 -11.141 7.497 -3.161
181 H LEU 8 HN LEU 8 -6.024 2.974 -2.259
182 HA LEU 8 HA LEU 8 -4.777 2.944 0.282
183 HB2 LEU 8 HB2 LEU 8 -5.495 0.755 -1.638
184 HB3 LEU 8 HB1 LEU 8 -4.800 0.458 -0.053
185 HG LEU 8 HG LEU 8 -7.289 2.143 -0.410
186 HD11 LEU 8 HD11 LEU 8 -7.074 -0.813 0.175
187 HD12 LEU 8 HD12 LEU 8 -7.712 -0.117 -1.309
188 HD13 LEU 8 HD13 LEU 8 -8.556 0.123 0.221
189 HD21 LEU 8 HD21 LEU 8 -7.571 1.233 2.005
190 HD22 LEU 8 HD22 LEU 8 -6.443 2.542 1.725
191 HD23 LEU 8 HD23 LEU 8 -5.842 0.897 1.919
192 H CYS 9 HN CYS 9 -3.657 2.234 -2.964
193 HA CYS 9 HA CYS 9 -1.138 1.168 -2.284
194 HB2 CYS 9 HB2 CYS 9 -2.439 2.230 -4.696
195 HB3 CYS 9 HB1 CYS 9 -0.715 2.491 -4.706
196 H THR 10 HN THR 10 -2.275 4.482 -2.659
197 HA THR 10 HA THR 10 0.216 5.808 -2.627
198 HB THR 10 HB THR 10 -2.424 6.715 -1.507
199 HG1 THR 10 HG1 THR 10 -2.593 6.223 -3.680
200 HG21 THR 10 HG21 THR 10 -0.645 8.114 -0.682
201 HG22 THR 10 HG22 THR 10 -1.479 8.988 -1.966
202 HG23 THR 10 HG23 THR 10 0.072 8.210 -2.290
203 H ALA 11 HN ALA 11 -1.893 4.727 0.020
204 HA ALA 11 HA ALA 11 -0.382 5.847 2.137
205 HB1 ALA 11 HB1 ALA 11 -1.626 4.390 3.569
206 HB2 ALA 11 HB2 ALA 11 -1.930 3.251 2.256
207 HB3 ALA 11 HB3 ALA 11 -2.717 4.830 2.255
208 H ALA 12 HN ALA 12 -0.261 2.637 0.565
209 HA ALA 12 HA ALA 12 1.862 1.619 2.182
210 HB1 ALA 12 HB1 ALA 12 1.317 0.724 -0.638
211 HB2 ALA 12 HB2 ALA 12 0.201 0.336 0.662
212 HB3 ALA 12 HB3 ALA 12 1.868 -0.228 0.739
213 H GLU 13 HN GLU 13 1.743 3.209 -0.989
214 HA GLU 13 HA GLU 13 4.511 3.013 -1.559
215 HB2 GLU 13 HB2 GLU 13 2.831 3.509 -3.285
216 HB3 GLU 13 HB1 GLU 13 2.481 5.070 -2.507
217 HG2 GLU 13 HG2 GLU 13 4.794 5.801 -2.902
218 HG3 GLU 13 HG1 GLU 13 5.214 4.224 -3.567
219 H LYS 14 HN LYS 14 2.553 5.548 -0.037
220 HA LYS 14 HA LYS 14 4.637 7.416 0.327
221 HB2 LYS 14 HB2 LYS 14 2.269 8.030 0.489
222 HB3 LYS 14 HB1 LYS 14 2.102 7.035 1.929
223 HG2 LYS 14 HG2 LYS 14 3.783 8.443 3.097
224 HG3 LYS 14 HG1 LYS 14 3.982 9.411 1.632
225 HD2 LYS 14 HD2 LYS 14 1.603 10.062 1.754
226 HD3 LYS 14 HD1 LYS 14 1.417 9.098 3.219
227 HE2 LYS 14 HE2 LYS 14 3.108 10.486 4.356
228 HE3 LYS 14 HE1 LYS 14 3.307 11.448 2.891
229 HZ1 LYS 14 HZ1 LYS 14 0.916 11.236 4.624
230 HZ2 LYS 14 HZ2 LYS 14 0.844 11.881 3.054
231 HZ3 LYS 14 HZ3 LYS 14 1.809 12.625 4.238
232 H ALA 15 HN ALA 15 3.350 4.836 2.390
233 HA ALA 15 HA ALA 15 4.908 5.374 4.665
234 HB1 ALA 15 HB1 ALA 15 3.896 2.690 3.709
235 HB2 ALA 15 HB2 ALA 15 2.944 3.850 4.636
236 HB3 ALA 15 HB3 ALA 15 4.370 3.102 5.357
237 H ASP 16 HN ASP 16 5.544 3.452 1.790
238 HA ASP 16 HA ASP 16 7.929 2.216 2.639
239 HB2 ASP 16 HB2 ASP 16 6.697 1.549 0.603
240 HB3 ASP 16 HB1 ASP 16 7.148 3.075 -0.161
241 H GLU 17 HN GLU 17 7.348 5.323 0.999
242 HA GLU 17 HA GLU 17 10.056 6.024 0.665
243 HB2 GLU 17 HB2 GLU 17 8.047 7.107 -0.452
244 HB3 GLU 17 HB1 GLU 17 7.753 7.948 1.072
245 HG2 GLU 17 HG2 GLU 17 10.434 8.055 -0.321
246 HG3 GLU 17 HG1 GLU 17 9.148 9.199 -0.688
247 H LEU 18 HN LEU 18 7.743 6.598 3.285
248 HA LEU 18 HA LEU 18 9.355 8.305 4.843
249 HB2 LEU 18 HB2 LEU 18 7.140 6.410 5.596
250 HB3 LEU 18 HB1 LEU 18 7.893 7.515 6.739
251 HG LEU 18 HG LEU 18 6.635 8.399 4.121
252 HD11 LEU 18 HD11 LEU 18 5.479 8.701 6.892
253 HD12 LEU 18 HD12 LEU 18 5.031 7.382 5.820
254 HD13 LEU 18 HD13 LEU 18 4.694 9.046 5.356
255 HD21 LEU 18 HD21 LEU 18 7.972 9.793 6.435
256 HD22 LEU 18 HD22 LEU 18 6.627 10.603 5.644
257 HD23 LEU 18 HD23 LEU 18 8.040 10.151 4.712
258 H GLY 19 HN GLY 19 9.033 4.794 4.757
259 HA2 GLY 19 HA2 GLY 19 11.121 3.522 5.114
260 HA3 GLY 19 HA1 GLY 19 11.465 4.589 6.468
261 HB11 B74 100 HB11 0AA 100 1.978 -4.855 -2.600
262 HB12 B74 100 HB12 0AA 100 0.334 -4.211 -2.542
263 HG B74 100 HG 0AA 100 0.396 -1.496 -3.027
264 HE1 B74 100 HE1 0AA 100 2.811 -4.588 -4.787
265 HE2 B74 100 HE2 0AA 100 1.889 -1.036 -7.040
266 HZ B74 100 HZ 0AA 100 2.939 -3.284 -6.901
267 HB21 B74 100 HB21 0AA 100 0.615 0.680 -6.089
268 HB22 B74 100 HB22 0AA 100 0.995 0.953 -4.387