Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
2092 | 1bde RC | 4192 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 1H ACE 50 1HA ACE 50 3.633 0.714 0.714
2 2H ACE 50 2HA ACE 50 3.657 -0.735 -0.735
3 3H ACE 50 3HA ACE 50 2.695 0.664 0.664
4 H TYR 50 H TYR 50 2.869 -0.458 -0.458
5 HA TYR 50 HA TYR 50 1.286 -1.231 -1.231
6 1HB TYR 50 2HB TYR 50 0.408 -2.757 -2.757
7 2HB TYR 50 1HB TYR 50 -0.202 -3.086 -3.086
8 HD1 TYR 50 HD2 TYR 50 2.875 -3.033 -3.033
9 HD2 TYR 50 HD1 TYR 50 1.191 -4.204 -4.204
10 HE1 TYR 50 HE2 TYR 50 4.885 -4.351 -4.351
11 HE2 TYR 50 HE1 TYR 50 3.198 -5.513 -5.513
12 HH TYR 50 HH TYR 50 5.033 -6.618 -6.618
13 H GLY 51 H GLY 51 -0.022 0.502 0.502
14 1HA GLY 51 2HA GLY 51 -2.794 0.520 0.520
15 2HA GLY 51 1HA GLY 51 -1.998 1.764 1.764
16 H ASP 52 H ASP 52 -3.493 1.216 1.216
17 HA ASP 52 HA ASP 52 -2.424 2.330 2.330
18 1HB ASP 52 2HB ASP 52 -4.581 3.291 3.291
19 2HB ASP 52 1HB ASP 52 -4.857 1.798 1.798
20 H THR 53 H THR 53 -3.422 4.542 4.542
21 HA THR 53 HA THR 53 -2.610 6.868 6.868
22 HB THR 53 HB THR 53 -2.850 7.894 7.894
23 HG1 THR 53 HG1 THR 53 -3.132 6.412 6.412
24 1HG2 THR 53 3HG2 THR 53 -4.912 7.601 7.601
25 2HG2 THR 53 2HG2 THR 53 -5.130 6.007 6.007
26 3HG2 THR 53 1HG2 THR 53 -5.289 7.435 7.435
27 H TRP 54 H TRP 54 -1.261 5.302 5.302
28 HA TRP 54 HA TRP 54 1.179 6.813 6.813
29 1HB TRP 54 2HB TRP 54 0.303 4.235 4.235
30 2HB TRP 54 1HB TRP 54 2.012 4.668 4.668
31 HD1 TRP 54 HD1 TRP 54 -1.039 5.372 5.372
32 HE1 TRP 54 HE1 TRP 54 -0.773 7.434 7.434
33 HE3 TRP 54 HE3 TRP 54 3.131 7.157 7.157
34 HZ2 TRP 54 HZ2 TRP 54 0.995 9.542 9.542
35 HZ3 TRP 54 HZ3 TRP 54 4.127 9.260 9.260
36 HH2 TRP 54 HH2 TRP 54 3.053 10.448 10.448
37 H ALA 55 H ALA 55 0.626 3.528 3.528
38 HA ALA 55 HA ALA 55 3.227 3.092 3.092
39 1HB ALA 55 2HB ALA 55 1.651 1.290 1.290
40 2HB ALA 55 1HB ALA 55 0.573 1.819 1.819
41 3HB ALA 55 3HB ALA 55 2.160 1.163 1.163
42 H GLY 56 H GLY 56 0.206 4.223 4.223
43 1HA GLY 56 2HA GLY 56 1.146 4.276 4.276
44 2HA GLY 56 1HA GLY 56 -0.193 5.250 5.250
45 H VAL 57 H VAL 57 1.147 6.649 6.649
46 HA VAL 57 HA VAL 57 2.453 8.697 8.697
47 HB VAL 57 HB VAL 57 1.813 8.524 8.524
48 1HG1 VAL 57 3HG1 VAL 57 2.755 10.924 10.924
49 2HG1 VAL 57 2HG1 VAL 57 2.270 10.962 10.962
50 3HG1 VAL 57 1HG1 VAL 57 3.713 10.093 10.093
51 1HG2 VAL 57 3HG2 VAL 57 -0.159 8.638 8.638
52 2HG2 VAL 57 2HG2 VAL 57 -0.027 10.102 10.102
53 3HG2 VAL 57 1HG2 VAL 57 0.515 10.080 10.080
54 H GLU 58 H GLU 58 3.510 6.332 6.332
55 HA GLU 58 HA GLU 58 6.178 7.449 7.449
56 1HB GLU 58 2HB GLU 58 4.717 5.028 5.028
57 2HB GLU 58 1HB GLU 58 6.374 4.673 4.673
58 1HG GLU 58 2HG GLU 58 5.503 7.033 7.033
59 2HG GLU 58 1HG GLU 58 5.919 5.458 5.458
60 H ALA 59 H ALA 59 4.489 5.590 5.590
61 HA ALA 59 HA ALA 59 6.814 4.446 4.446
62 1HB ALA 59 1HB ALA 59 4.648 3.258 3.258
63 2HB ALA 59 3HB ALA 59 3.865 4.575 4.575
64 3HB ALA 59 2HB ALA 59 5.073 3.596 3.596
65 H ILE 60 H ILE 60 4.557 7.077 7.077
66 HA ILE 60 HA ILE 60 5.770 7.793 7.793
67 HB ILE 60 HB ILE 60 4.330 9.935 9.935
68 1HG1 ILE 60 2HG1 ILE 60 2.794 8.586 8.586
69 2HG1 ILE 60 1HG1 ILE 60 4.215 9.467 9.467
70 1HG2 ILE 60 3HG2 ILE 60 3.523 7.948 7.948
71 2HG2 ILE 60 2HG2 ILE 60 2.896 7.244 7.244
72 3HG2 ILE 60 1HG2 ILE 60 2.189 8.717 8.717
73 1HD1 ILE 60 1HD1 ILE 60 3.396 11.492 11.492
74 2HD1 ILE 60 3HD1 ILE 60 1.927 10.631 10.631
75 3HD1 ILE 60 2HD1 ILE 60 2.298 10.944 10.944
76 H ILE 61 H ILE 61 5.915 8.657 8.657
77 HA ILE 61 HA ILE 61 7.390 10.992 10.992
78 HB ILE 61 HB ILE 61 6.902 8.945 8.945
79 1HG1 ILE 61 2HG1 ILE 61 7.109 11.964 11.964
80 2HG1 ILE 61 1HG1 ILE 61 5.639 11.073 11.073
81 1HG2 ILE 61 3HG2 ILE 61 9.450 10.452 10.452
82 2HG2 ILE 61 2HG2 ILE 61 8.577 9.539 9.539
83 3HG2 ILE 61 1HG2 ILE 61 9.214 8.716 8.716
84 1HD1 ILE 61 3HD1 ILE 61 5.804 9.903 9.903
85 2HD1 ILE 61 2HD1 ILE 61 7.235 10.844 10.844
86 3HD1 ILE 61 1HD1 ILE 61 5.699 11.647 11.647
87 H ARG 62 H ARG 62 8.267 7.711 7.711
88 HA ARG 62 HA ARG 62 11.141 8.145 8.145
89 1HB ARG 62 2HB ARG 62 9.463 5.886 5.886
90 2HB ARG 62 1HB ARG 62 11.213 5.848 5.848
91 1HG ARG 62 2HG ARG 62 11.437 5.994 5.994
92 2HG ARG 62 1HG ARG 62 9.721 6.247 6.247
93 1HD ARG 62 2HD ARG 62 10.373 3.883 3.883
94 2HD ARG 62 1HD ARG 62 9.281 3.960 3.960
95 HE ARG 62 HE ARG 62 12.215 3.961 3.961
96 1HH1 ARG 62 1HH2 ARG 62 9.242 3.120 3.120
97 2HH1 ARG 62 2HH2 ARG 62 9.698 1.563 1.563
98 1HH2 ARG 62 2HH1 ARG 62 12.831 1.659 1.659
99 2HH2 ARG 62 1HH1 ARG 62 11.787 0.713 0.713
100 H ILE 63 H ILE 63 9.144 7.734 7.734
101 HA ILE 63 HA ILE 63 11.407 8.275 8.275
102 HB ILE 63 HB ILE 63 9.458 8.497 8.497
103 1HG1 ILE 63 2HG1 ILE 63 7.426 7.116 7.116
104 2HG1 ILE 63 1HG1 ILE 63 7.853 7.295 7.295
105 1HG2 ILE 63 1HG2 ILE 63 10.974 6.573 6.573
106 2HG2 ILE 63 3HG2 ILE 63 10.019 5.900 5.900
107 3HG2 ILE 63 2HG2 ILE 63 9.342 6.010 6.010
108 1HD1 ILE 63 3HD1 ILE 63 7.209 9.542 9.542
109 2HD1 ILE 63 2HD1 ILE 63 6.180 8.944 8.944
110 3HD1 ILE 63 1HD1 ILE 63 7.649 9.786 9.786
111 H LEU 64 H LEU 64 8.947 10.307 10.307
112 HA LEU 64 HA LEU 64 9.528 12.584 12.584
113 1HB LEU 64 2HB LEU 64 7.329 12.168 12.168
114 2HB LEU 64 1HB LEU 64 8.176 11.976 11.976
115 HG LEU 64 HG LEU 64 8.782 14.233 14.233
116 1HD1 LEU 64 2HD1 LEU 64 7.240 14.497 14.497
117 2HD1 LEU 64 1HD1 LEU 64 7.869 15.857 15.857
118 3HD1 LEU 64 3HD1 LEU 64 8.975 14.711 14.711
119 1HD2 LEU 64 1HD2 LEU 64 6.575 13.591 13.591
120 2HD2 LEU 64 3HD2 LEU 64 6.472 15.212 15.212
121 3HD2 LEU 64 2HD2 LEU 64 5.804 13.863 13.863
122 H GLN 65 H GLN 65 10.836 11.253 11.253
123 HA GLN 65 HA GLN 65 12.384 13.697 13.697
124 1HB GLN 65 2HB GLN 65 12.195 10.929 10.929
125 2HB GLN 65 1HB GLN 65 13.710 11.770 11.770
126 1HG GLN 65 2HG GLN 65 12.358 12.375 12.375
127 2HG GLN 65 1HG GLN 65 12.374 13.779 13.779
128 1HE2 GLN 65 2HE2 GLN 65 8.819 13.117 13.117
129 2HE2 GLN 65 1HE2 GLN 65 10.248 13.289 13.289
130 H GLN 66 H GLN 66 13.032 10.429 10.429
131 HA GLN 66 HA GLN 66 15.679 10.792 10.792
132 1HB GLN 66 2HB GLN 66 13.334 9.138 9.138
133 2HB GLN 66 1HB GLN 66 14.892 8.925 8.925
134 1HG GLN 66 2HG GLN 66 15.902 8.345 8.345
135 2HG GLN 66 1HG GLN 66 14.359 8.633 8.633
136 1HE2 GLN 66 2HE2 GLN 66 12.985 5.539 5.539
137 2HE2 GLN 66 1HE2 GLN 66 12.575 7.108 7.108
138 H LEU 67 H LEU 67 12.762 11.602 11.602
139 HA LEU 67 HA LEU 67 14.293 12.521 12.521
140 1HB LEU 67 2HB LEU 67 11.310 12.710 12.710
141 2HB LEU 67 1HB LEU 67 12.000 13.112 13.112
142 HG LEU 67 HG LEU 67 12.422 10.392 10.392
143 1HD1 LEU 67 1HD1 LEU 67 10.369 11.166 11.166
144 2HD1 LEU 67 3HD1 LEU 67 10.648 9.535 9.535
145 3HD1 LEU 67 2HD1 LEU 67 9.995 10.752 10.752
146 1HD2 LEU 67 2HD2 LEU 67 12.775 11.288 11.288
147 2HD2 LEU 67 1HD2 LEU 67 14.089 10.972 10.972
148 3HD2 LEU 67 3HD2 LEU 67 13.057 9.665 9.665
149 H LEU 68 H LEU 68 13.107 13.887 13.887
150 HA LEU 68 HA LEU 68 13.329 16.622 16.622
151 1HB LEU 68 2HB LEU 68 11.645 16.250 16.250
152 2HB LEU 68 1HB LEU 68 12.812 15.368 15.368
153 HG LEU 68 HG LEU 68 14.108 17.292 17.292
154 1HD1 LEU 68 3HD1 LEU 68 12.017 18.843 18.843
155 2HD1 LEU 68 2HD1 LEU 68 13.293 19.605 19.605
156 3HD1 LEU 68 1HD1 LEU 68 13.705 18.620 18.620
157 1HD2 LEU 68 1HD2 LEU 68 11.164 17.792 17.792
158 2HD2 LEU 68 3HD2 LEU 68 12.297 16.879 16.879
159 3HD2 LEU 68 2HD2 LEU 68 12.489 18.614 18.614
160 H PHE 69 H PHE 69 15.291 14.079 14.079
161 HA PHE 69 HA PHE 69 17.456 15.755 15.755
162 1HB PHE 69 2HB PHE 69 17.464 12.810 12.810
163 2HB PHE 69 1HB PHE 69 18.789 13.610 13.610
164 HD1 PHE 69 HD1 PHE 69 16.224 15.088 15.088
165 HD2 PHE 69 HD2 PHE 69 17.884 11.208 11.208
166 HE1 PHE 69 HE1 PHE 69 15.316 14.360 14.360
167 HE2 PHE 69 HE2 PHE 69 16.968 10.476 10.476
168 HZ PHE 69 HZ PHE 69 15.682 12.050 12.050
169 H ILE 70 H ILE 70 16.675 14.128 14.128
170 HA ILE 70 HA ILE 70 19.133 14.321 14.321
171 HB ILE 70 HB ILE 70 17.890 14.321 14.321
172 1HG1 ILE 70 2HG1 ILE 70 15.778 15.512 15.512
173 2HG1 ILE 70 1HG1 ILE 70 16.218 15.911 15.911
174 1HG2 ILE 70 3HG2 ILE 70 18.036 12.240 12.240
175 2HG2 ILE 70 2HG2 ILE 70 16.553 12.629 12.629
176 3HG2 ILE 70 1HG2 ILE 70 16.524 12.287 12.287
177 1HD1 ILE 70 3HD1 ILE 70 15.129 13.894 13.894
178 2HD1 ILE 70 2HD1 ILE 70 14.701 13.446 13.446
179 3HD1 ILE 70 1HD1 ILE 70 14.010 14.892 14.892
180 H HIS 71 H HIS 71 16.796 17.007 17.007
181 HA HIS 71 HA HIS 71 18.014 18.798 18.798
182 1HB HIS 71 2HB HIS 71 16.819 20.539 20.539
183 2HB HIS 71 1HB HIS 71 15.846 19.148 19.148
184 HD1 HIS 71 HD1 HIS 71 16.483 21.985 21.985
185 HD2 HIS 71 HD2 HIS 71 17.469 18.083 18.083
186 HE1 HIS 71 HE1 HIS 71 16.840 21.866 21.866
187 H PHE 72 H PHE 72 19.049 17.679 17.679
188 HA PHE 72 HA PHE 72 21.158 19.706 19.706
189 1HB PHE 72 2HB PHE 72 19.792 18.607 18.607
190 2HB PHE 72 1HB PHE 72 20.774 17.183 17.183
191 HD1 PHE 72 HD1 PHE 72 23.214 17.235 17.235
192 HD2 PHE 72 HD2 PHE 72 20.772 20.626 20.626
193 HE1 PHE 72 HE1 PHE 72 25.019 18.212 18.212
194 HE2 PHE 72 HE2 PHE 72 22.590 21.607 21.607
195 HZ PHE 72 HZ PHE 72 24.716 20.399 20.399
196 H ARG 73 H ARG 73 20.781 16.753 16.753
197 HA ARG 73 HA ARG 73 23.706 16.202 16.202
198 1HB ARG 73 2HB ARG 73 21.349 14.572 14.572
199 2HB ARG 73 1HB ARG 73 23.003 14.029 14.029
200 1HG ARG 73 2HG ARG 73 22.717 14.825 14.825
201 2HG ARG 73 1HG ARG 73 21.026 14.943 14.943
202 1HD ARG 73 2HD ARG 73 20.888 12.561 12.561
203 2HD ARG 73 1HD ARG 73 22.606 12.365 12.365
204 HE ARG 73 HE ARG 73 20.735 13.211 13.211
205 1HH1 ARG 73 1HH2 ARG 73 22.557 12.866 12.866
206 2HH1 ARG 73 2HH2 ARG 73 23.046 11.215 11.215
207 1HH2 ARG 73 2HH1 ARG 73 21.537 10.345 10.345
208 2HH2 ARG 73 1HH1 ARG 73 22.468 9.734 9.734
209 H ILE 74 H ILE 74 21.172 17.541 17.541
210 HA ILE 74 HA ILE 74 22.347 17.420 17.420
211 HB ILE 74 HB ILE 74 19.648 18.279 18.279
212 1HG1 ILE 74 2HG1 ILE 74 20.406 16.143 16.143
213 2HG1 ILE 74 1HG1 ILE 74 20.215 15.838 15.838
214 1HG2 ILE 74 1HG2 ILE 74 20.232 19.858 19.858
215 2HG2 ILE 74 3HG2 ILE 74 20.530 18.486 18.486
216 3HG2 ILE 74 2HG2 ILE 74 18.911 18.806 18.806
217 1HD1 ILE 74 3HD1 ILE 74 17.845 16.623 16.623
218 2HD1 ILE 74 2HD1 ILE 74 18.022 16.869 16.869
219 3HD1 ILE 74 1HD1 ILE 74 18.152 15.259 15.259
220 H GLY 75 H GLY 75 21.152 19.947 19.947
221 1HA GLY 75 2HA GLY 75 22.272 22.098 22.098
222 2HA GLY 75 1HA GLY 75 21.803 22.201 22.201
223 H CYS 76 H CYS 76 23.330 20.907 20.907
224 HA CYS 76 HA CYS 76 25.869 22.141 22.141
225 1HB CYS 76 2HB CYS 76 25.129 19.572 19.572
226 2HB CYS 76 1HB CYS 76 26.382 20.684 20.684
227 HG CYS 76 HG CYS 76 23.472 20.903 20.903
228 H ARG 77 H ARG 77 25.144 20.049 20.049
229 HA ARG 77 HA ARG 77 27.902 18.893 18.893
230 1HB ARG 77 2HB ARG 77 25.933 17.292 17.292
231 2HB ARG 77 1HB ARG 77 25.408 17.573 17.573
232 1HG ARG 77 2HG ARG 77 26.731 15.828 15.828
233 2HG ARG 77 1HG ARG 77 28.090 16.914 16.914
234 1HD ARG 77 2HD ARG 77 26.900 15.194 15.194
235 2HD ARG 77 1HD ARG 77 28.342 14.776 14.776
236 HE ARG 77 HE ARG 77 28.377 17.392 17.392
237 1HH1 ARG 77 2HH1 ARG 77 30.849 16.098 16.098
238 2HH1 ARG 77 1HH1 ARG 77 31.449 15.357 15.357
239 1HH2 ARG 77 1HH2 ARG 77 28.337 15.533 15.533
240 2HH2 ARG 77 2HH2 ARG 77 29.974 14.993 14.993
241 H HIS 78 H HIS 78 25.027 19.907 19.907
242 HA HIS 78 HA HIS 78 26.453 20.043 20.043
243 1HB HIS 78 2HB HIS 78 24.004 19.433 19.433
244 2HB HIS 78 1HB HIS 78 23.675 21.090 21.090
245 HD1 HIS 78 HD1 HIS 78 25.982 21.802 21.802
246 HD2 HIS 78 HD2 HIS 78 22.204 20.077 20.077
247 HE1 HIS 78 HE1 HIS 78 25.019 22.040 22.040
248 H SER 79 H SER 79 25.505 22.411 22.411
249 HA SER 79 HA SER 79 26.943 24.439 24.439
250 1HB SER 79 2HB SER 79 24.444 24.735 24.735
251 2HB SER 79 1HB SER 79 24.477 25.023 25.023
252 HG SER 79 HG SER 79 25.916 26.722 26.722
253 H ARG 80 H ARG 80 28.082 22.931 22.931
254 HA ARG 80 HA ARG 80 28.255 24.772 24.772
255 1HB ARG 80 2HB ARG 80 29.034 22.064 22.064
256 2HB ARG 80 1HB ARG 80 30.499 22.866 22.866
257 1HG ARG 80 2HG ARG 80 27.940 22.547 22.547
258 2HG ARG 80 1HG ARG 80 29.532 21.966 21.966
259 1HD ARG 80 2HD ARG 80 28.456 24.795 24.795
260 2HD ARG 80 1HD ARG 80 29.253 23.827 23.827
261 HE ARG 80 HE ARG 80 31.093 24.285 24.285
262 1HH1 ARG 80 1HH2 ARG 80 29.373 26.801 26.801
263 2HH1 ARG 80 2HH2 ARG 80 30.544 27.612 27.612
264 1HH2 ARG 80 2HH1 ARG 80 32.643 24.836 24.836
265 2HH2 ARG 80 1HH1 ARG 80 32.427 26.497 26.497
266 H ILE 81 H ILE 81 28.899 26.150 26.150
267 HA ILE 81 HA ILE 81 31.814 26.451 26.451
268 HB ILE 81 HB ILE 81 29.717 28.274 28.274
269 1HG1 ILE 81 2HG1 ILE 81 29.037 26.026 26.026
270 2HG1 ILE 81 1HG1 ILE 81 29.863 26.778 26.778
271 1HG2 ILE 81 3HG2 ILE 81 32.556 27.522 27.522
272 2HG2 ILE 81 2HG2 ILE 81 31.472 28.572 28.572
273 3HG2 ILE 81 1HG2 ILE 81 32.053 29.057 29.057
274 1HD1 ILE 81 3HD1 ILE 81 31.960 25.528 25.528
275 2HD1 ILE 81 2HD1 ILE 81 31.131 24.761 24.761
276 3HD1 ILE 81 1HD1 ILE 81 30.617 24.441 24.441
277 H GLY 82 H GLY 82 31.462 26.839 26.839
278 1HA GLY 82 2HA GLY 82 31.949 29.735 29.735
279 2HA GLY 82 1HA GLY 82 30.617 29.027 29.027
280 1HN NH2 83 1HT GLY 82 33.662 27.422 27.422
281 2HN NH2 83 2HT GLY 82 34.204 27.222 27.222
Start of MODEL 2
1 1H ACE 50 1HA ACE 50 2.857 3.570 3.570
2 2H ACE 50 2HA ACE 50 3.757 3.577 3.577
3 3H ACE 50 3HA ACE 50 4.362 2.665 2.665
4 H TYR 50 H TYR 50 3.876 1.563 1.563
5 HA TYR 50 HA TYR 50 2.994 -0.318 -0.318
6 1HB TYR 50 2HB TYR 50 2.353 -0.919 -0.919
7 2HB TYR 50 1HB TYR 50 1.769 -1.970 -1.970
8 HD1 TYR 50 HD2 TYR 50 5.088 -0.193 -0.193
9 HD2 TYR 50 HD1 TYR 50 3.058 -3.894 -3.894
10 HE1 TYR 50 HE2 TYR 50 7.230 -1.367 -1.367
11 HE2 TYR 50 HE1 TYR 50 5.192 -5.049 -5.049
12 HH TYR 50 HH TYR 50 7.442 -4.850 -4.850
13 H GLY 51 H GLY 51 0.671 1.558 1.558
14 1HA GLY 51 2HA GLY 51 -1.684 0.241 0.241
15 2HA GLY 51 1HA GLY 51 -1.654 1.901 1.901
16 H ASP 52 H ASP 52 -2.769 0.545 0.545
17 HA ASP 52 HA ASP 52 -1.805 0.972 0.972
18 1HB ASP 52 2HB ASP 52 -4.479 2.084 2.084
19 2HB ASP 52 1HB ASP 52 -4.029 1.944 1.944
20 H THR 53 H THR 53 -3.082 3.795 3.795
21 HA THR 53 HA THR 53 -2.222 5.672 5.672
22 HB THR 53 HB THR 53 -2.828 7.273 7.273
23 HG1 THR 53 HG1 THR 53 -2.926 6.127 6.127
24 1HG2 THR 53 1HG2 THR 53 -4.608 6.459 6.459
25 2HG2 THR 53 3HG2 THR 53 -4.876 5.073 5.073
26 3HG2 THR 53 2HG2 THR 53 -5.233 6.691 6.691
27 H TRP 54 H TRP 54 -0.950 4.591 4.591
28 HA TRP 54 HA TRP 54 1.206 6.493 6.493
29 1HB TRP 54 2HB TRP 54 0.613 3.894 3.894
30 2HB TRP 54 1HB TRP 54 2.260 4.491 4.491
31 HD1 TRP 54 HD1 TRP 54 -0.739 4.775 4.775
32 HE1 TRP 54 HE1 TRP 54 -0.919 6.909 6.909
33 HE3 TRP 54 HE3 TRP 54 2.880 7.316 7.316
34 HZ2 TRP 54 HZ2 TRP 54 0.350 9.372 9.372
35 HZ3 TRP 54 HZ3 TRP 54 3.413 9.629 9.629
36 HH2 TRP 54 HH2 TRP 54 2.141 10.645 10.645
37 H ALA 55 H ALA 55 1.213 3.081 3.081
38 HA ALA 55 HA ALA 55 3.899 3.157 3.157
39 1HB ALA 55 1HB ALA 55 2.712 1.080 1.080
40 2HB ALA 55 3HB ALA 55 1.584 1.348 1.348
41 3HB ALA 55 2HB ALA 55 3.284 1.034 1.034
42 H GLY 56 H GLY 56 0.722 3.417 3.417
43 1HA GLY 56 2HA GLY 56 1.472 3.648 3.648
44 2HA GLY 56 1HA GLY 56 0.021 4.369 4.369
45 H VAL 57 H VAL 57 1.304 6.141 6.141
46 HA VAL 57 HA VAL 57 2.145 8.204 8.204
47 HB VAL 57 HB VAL 57 1.504 8.279 8.279
48 1HG1 VAL 57 2HG1 VAL 57 3.054 10.128 10.128
49 2HG1 VAL 57 1HG1 VAL 57 1.925 10.593 10.593
50 3HG1 VAL 57 3HG1 VAL 57 1.461 10.728 10.728
51 1HG2 VAL 57 1HG2 VAL 57 -0.458 7.789 7.789
52 2HG2 VAL 57 3HG2 VAL 57 -0.615 9.370 9.370
53 3HG2 VAL 57 2HG2 VAL 57 -0.085 9.212 9.212
54 H GLU 58 H GLU 58 3.505 6.511 6.511
55 HA GLU 58 HA GLU 58 5.924 8.071 8.071
56 1HB GLU 58 2HB GLU 58 5.128 5.258 5.258
57 2HB GLU 58 1HB GLU 58 6.786 5.774 5.774
58 1HG GLU 58 2HG GLU 58 5.995 7.740 7.740
59 2HG GLU 58 1HG GLU 58 4.336 7.230 7.230
60 H ALA 59 H ALA 59 4.660 5.542 5.542
61 HA ALA 59 HA ALA 59 7.150 4.891 4.891
62 1HB ALA 59 3HB ALA 59 5.302 3.235 3.235
63 2HB ALA 59 2HB ALA 59 4.267 4.303 4.303
64 3HB ALA 59 1HB ALA 59 5.688 3.582 3.582
65 H ILE 60 H ILE 60 4.499 7.197 7.197
66 HA ILE 60 HA ILE 60 5.591 7.706 7.706
67 HB ILE 60 HB ILE 60 3.894 9.639 9.639
68 1HG1 ILE 60 2HG1 ILE 60 2.345 8.377 8.377
69 2HG1 ILE 60 1HG1 ILE 60 3.658 9.409 9.409
70 1HG2 ILE 60 2HG2 ILE 60 3.460 7.454 7.454
71 2HG2 ILE 60 1HG2 ILE 60 2.846 6.801 6.801
72 3HG2 ILE 60 3HG2 ILE 60 1.974 8.086 8.086
73 1HD1 ILE 60 1HD1 ILE 60 2.805 11.261 11.261
74 2HD1 ILE 60 3HD1 ILE 60 1.436 10.257 10.257
75 3HD1 ILE 60 2HD1 ILE 60 1.635 10.749 10.749
76 H ILE 61 H ILE 61 5.520 9.108 9.108
77 HA ILE 61 HA ILE 61 6.749 11.514 11.514
78 HB ILE 61 HB ILE 61 5.993 9.965 9.965
79 1HG1 ILE 61 2HG1 ILE 61 5.483 12.037 12.037
80 2HG1 ILE 61 1HG1 ILE 61 6.453 12.907 12.907
81 1HG2 ILE 61 1HG2 ILE 61 8.579 11.403 11.403
82 2HG2 ILE 61 3HG2 ILE 61 7.478 10.771 10.771
83 3HG2 ILE 61 2HG2 ILE 61 8.274 9.675 9.675
84 1HD1 ILE 61 1HD1 ILE 61 3.920 11.282 11.282
85 2HD1 ILE 61 3HD1 ILE 61 4.002 13.034 13.034
86 3HD1 ILE 61 2HD1 ILE 61 4.822 12.178 12.178
87 H ARG 62 H ARG 62 7.871 8.347 8.347
88 HA ARG 62 HA ARG 62 10.655 8.803 8.803
89 1HB ARG 62 2HB ARG 62 8.984 6.580 6.580
90 2HB ARG 62 1HB ARG 62 9.864 6.423 6.423
91 1HG ARG 62 2HG ARG 62 12.011 6.499 6.499
92 2HG ARG 62 1HG ARG 62 11.182 6.832 6.832
93 1HD ARG 62 2HD ARG 62 10.020 4.625 4.625
94 2HD ARG 62 1HD ARG 62 10.897 4.283 4.283
95 HE ARG 62 HE ARG 62 12.870 3.977 3.977
96 1HH1 ARG 62 2HH1 ARG 62 13.233 6.128 6.128
97 2HH1 ARG 62 1HH1 ARG 62 12.782 5.566 5.566
98 1HH2 ARG 62 1HH2 ARG 62 10.979 2.850 2.850
99 2HH2 ARG 62 2HH2 ARG 62 11.457 3.639 3.639
100 H ILE 63 H ILE 63 9.040 8.092 8.092
101 HA ILE 63 HA ILE 63 11.448 8.585 8.585
102 HB ILE 63 HB ILE 63 9.667 8.775 8.775
103 1HG1 ILE 63 2HG1 ILE 63 7.645 7.323 7.323
104 2HG1 ILE 63 1HG1 ILE 63 7.922 7.554 7.554
105 1HG2 ILE 63 1HG2 ILE 63 10.213 6.208 6.208
106 2HG2 ILE 63 3HG2 ILE 63 9.653 6.291 6.291
107 3HG2 ILE 63 2HG2 ILE 63 11.234 6.922 6.922
108 1HD1 ILE 63 3HD1 ILE 63 7.681 10.053 10.053
109 2HD1 ILE 63 2HD1 ILE 63 7.353 9.741 9.741
110 3HD1 ILE 63 1HD1 ILE 63 6.267 9.157 9.157
111 H LEU 64 H LEU 64 8.817 10.662 10.662
112 HA LEU 64 HA LEU 64 9.480 12.846 12.846
113 1HB LEU 64 2HB LEU 64 7.222 12.385 12.385
114 2HB LEU 64 1HB LEU 64 7.940 12.394 12.394
115 HG LEU 64 HG LEU 64 8.453 14.681 14.681
116 1HD1 LEU 64 2HD1 LEU 64 7.076 14.594 14.594
117 2HD1 LEU 64 1HD1 LEU 64 7.563 16.073 16.073
118 3HD1 LEU 64 3HD1 LEU 64 8.779 14.928 14.928
119 1HD2 LEU 64 2HD2 LEU 64 5.534 14.062 14.062
120 2HD2 LEU 64 1HD2 LEU 64 6.229 14.053 14.053
121 3HD2 LEU 64 3HD2 LEU 64 6.067 15.563 15.563
122 H GLN 65 H GLN 65 10.529 11.721 11.721
123 HA GLN 65 HA GLN 65 12.064 14.205 14.205
124 1HB GLN 65 2HB GLN 65 11.694 11.564 11.564
125 2HB GLN 65 1HB GLN 65 13.169 12.445 12.445
126 1HG GLN 65 2HG GLN 65 11.484 13.157 13.157
127 2HG GLN 65 1HG GLN 65 11.789 14.491 14.491
128 1HE2 GLN 65 2HE2 GLN 65 8.469 14.037 14.037
129 2HE2 GLN 65 1HE2 GLN 65 10.064 14.172 14.172
130 H GLN 66 H GLN 66 12.710 10.857 10.857
131 HA GLN 66 HA GLN 66 15.463 11.107 11.107
132 1HB GLN 66 2HB GLN 66 13.213 9.534 9.534
133 2HB GLN 66 1HB GLN 66 14.844 9.260 9.260
134 1HG GLN 66 2HG GLN 66 15.579 8.694 8.694
135 2HG GLN 66 1HG GLN 66 13.989 9.081 9.081
136 1HE2 GLN 66 2HE2 GLN 66 12.644 5.950 5.950
137 2HE2 GLN 66 1HE2 GLN 66 12.374 7.501 7.501
138 H LEU 67 H LEU 67 12.816 11.984 11.984
139 HA LEU 67 HA LEU 67 14.684 12.799 12.799
140 1HB LEU 67 2HB LEU 67 11.661 13.277 13.277
141 2HB LEU 67 1HB LEU 67 12.515 13.613 13.613
142 HG LEU 67 HG LEU 67 12.550 10.863 10.863
143 1HD1 LEU 67 3HD1 LEU 67 10.788 11.821 11.821
144 2HD1 LEU 67 2HD1 LEU 67 10.864 10.167 10.167
145 3HD1 LEU 67 1HD1 LEU 67 10.215 11.428 11.428
146 1HD2 LEU 67 3HD2 LEU 67 13.269 11.721 11.721
147 2HD2 LEU 67 2HD2 LEU 67 14.432 11.288 11.288
148 3HD2 LEU 67 1HD2 LEU 67 13.335 10.080 10.080
149 H LEU 68 H LEU 68 12.919 14.379 14.379
150 HA LEU 68 HA LEU 68 13.588 17.032 17.032
151 1HB LEU 68 2HB LEU 68 12.596 15.768 15.768
152 2HB LEU 68 1HB LEU 68 13.787 16.990 16.990
153 HG LEU 68 HG LEU 68 12.617 18.416 18.416
154 1HD1 LEU 68 3HD1 LEU 68 11.145 16.794 16.794
155 2HD1 LEU 68 2HD1 LEU 68 10.340 16.460 16.460
156 3HD1 LEU 68 1HD1 LEU 68 10.143 18.022 18.022
157 1HD2 LEU 68 1HD2 LEU 68 11.210 17.740 17.740
158 2HD2 LEU 68 3HD2 LEU 68 12.506 18.911 18.911
159 3HD2 LEU 68 2HD2 LEU 68 10.921 19.223 19.223
160 H PHE 69 H PHE 69 15.235 14.437 14.437
161 HA PHE 69 HA PHE 69 17.619 15.965 15.965
162 1HB PHE 69 2HB PHE 69 17.494 12.948 12.948
163 2HB PHE 69 1HB PHE 69 18.747 13.764 13.764
164 HD1 PHE 69 HD1 PHE 69 16.286 15.482 15.482
165 HD2 PHE 69 HD2 PHE 69 17.460 11.407 11.407
166 HE1 PHE 69 HE1 PHE 69 15.161 14.942 14.942
167 HE2 PHE 69 HE2 PHE 69 16.324 10.872 10.872
168 HZ PHE 69 HZ PHE 69 15.169 12.630 12.630
169 H ILE 70 H ILE 70 16.751 13.888 13.888
170 HA ILE 70 HA ILE 70 19.067 14.046 14.046
171 HB ILE 70 HB ILE 70 16.168 13.701 13.701
172 1HG1 ILE 70 2HG1 ILE 70 17.063 11.815 11.815
173 2HG1 ILE 70 1HG1 ILE 70 18.695 12.374 12.374
174 1HG2 ILE 70 2HG2 ILE 70 17.893 14.549 14.549
175 2HG2 ILE 70 1HG2 ILE 70 16.298 13.829 13.829
176 3HG2 ILE 70 3HG2 ILE 70 16.483 15.404 15.404
177 1HD1 ILE 70 2HD1 ILE 70 18.229 11.996 11.996
178 2HD1 ILE 70 1HD1 ILE 70 16.644 11.376 11.376
179 3HD1 ILE 70 3HD1 ILE 70 18.087 10.529 10.529
180 H HIS 71 H HIS 71 16.608 16.562 16.562
181 HA HIS 71 HA HIS 71 17.558 18.357 18.357
182 1HB HIS 71 2HB HIS 71 15.543 19.051 19.051
183 2HB HIS 71 1HB HIS 71 16.159 18.712 18.712
184 HD1 HIS 71 HD1 HIS 71 15.964 21.507 21.507
185 HD2 HIS 71 HD2 HIS 71 18.064 20.401 20.401
186 HE1 HIS 71 HE1 HIS 71 17.068 23.531 23.531
187 H PHE 72 H PHE 72 18.572 18.048 18.048
188 HA PHE 72 HA PHE 72 20.573 20.082 20.082
189 1HB PHE 72 2HB PHE 72 19.545 19.069 19.069
190 2HB PHE 72 1HB PHE 72 20.410 17.580 17.580
191 HD1 PHE 72 HD1 PHE 72 21.031 21.257 21.257
192 HD2 PHE 72 HD2 PHE 72 22.608 17.317 17.317
193 HE1 PHE 72 HE1 PHE 72 23.010 22.166 22.166
194 HE2 PHE 72 HE2 PHE 72 24.578 18.240 18.240
195 HZ PHE 72 HZ PHE 72 24.778 20.664 20.664
196 H ARG 73 H ARG 73 20.564 17.001 17.001
197 HA ARG 73 HA ARG 73 23.495 16.665 16.665
198 1HB ARG 73 2HB ARG 73 21.291 14.956 14.956
199 2HB ARG 73 1HB ARG 73 22.888 14.420 14.420
200 1HG ARG 73 2HG ARG 73 22.111 15.297 15.297
201 2HG ARG 73 1HG ARG 73 20.556 15.282 15.282
202 1HD ARG 73 2HD ARG 73 20.822 12.869 12.869
203 2HD ARG 73 1HD ARG 73 22.332 12.842 12.842
204 HE ARG 73 HE ARG 73 19.793 13.680 13.680
205 1HH1 ARG 73 1HH2 ARG 73 22.181 13.571 13.571
206 2HH1 ARG 73 2HH2 ARG 73 22.159 11.997 11.997
207 1HH2 ARG 73 2HH1 ARG 73 19.821 10.829 10.829
208 2HH2 ARG 73 1HH1 ARG 73 20.733 10.362 10.362
209 H ILE 74 H ILE 74 20.715 17.238 17.238
210 HA ILE 74 HA ILE 74 21.880 17.498 17.498
211 HB ILE 74 HB ILE 74 19.299 18.379 18.379
212 1HG1 ILE 74 2HG1 ILE 74 19.854 16.557 16.557
213 2HG1 ILE 74 1HG1 ILE 74 19.652 16.048 16.048
214 1HG2 ILE 74 1HG2 ILE 74 19.839 20.253 20.253
215 2HG2 ILE 74 3HG2 ILE 74 19.980 19.078 19.078
216 3HG2 ILE 74 2HG2 ILE 74 18.430 19.363 19.363
217 1HD1 ILE 74 3HD1 ILE 74 17.320 16.947 16.947
218 2HD1 ILE 74 2HD1 ILE 74 17.514 17.445 17.445
219 3HD1 ILE 74 1HD1 ILE 74 17.567 15.749 15.749
220 H GLY 75 H GLY 75 21.532 19.699 19.699
221 1HA GLY 75 2HA GLY 75 22.564 21.999 21.999
222 2HA GLY 75 1HA GLY 75 22.395 21.923 21.923
223 H CYS 76 H CYS 76 23.890 19.987 19.987
224 HA CYS 76 HA CYS 76 26.547 20.821 20.821
225 1HB CYS 76 2HB CYS 76 25.569 19.211 19.211
226 2HB CYS 76 1HB CYS 76 25.437 18.006 18.006
227 HG CYS 76 HG CYS 76 27.874 17.457 17.457
228 H ARG 77 H ARG 77 25.500 17.933 17.933
229 HA ARG 77 HA ARG 77 27.818 17.452 17.452
230 1HB ARG 77 2HB ARG 77 24.918 16.793 16.793
231 2HB ARG 77 1HB ARG 77 25.836 16.675 16.675
232 1HG ARG 77 2HG ARG 77 25.786 14.488 14.488
233 2HG ARG 77 1HG ARG 77 27.407 15.082 15.082
234 1HD ARG 77 2HD ARG 77 27.069 15.412 15.412
235 2HD ARG 77 1HD ARG 77 25.315 15.250 15.250
236 HE ARG 77 HE ARG 77 25.882 12.843 12.843
237 1HH1 ARG 77 1HH2 ARG 77 28.782 13.056 13.056
238 2HH1 ARG 77 2HH2 ARG 77 28.994 12.351 12.351
239 1HH2 ARG 77 2HH1 ARG 77 25.571 12.669 12.669
240 2HH2 ARG 77 1HH1 ARG 77 27.087 12.108 12.108
241 H HIS 78 H HIS 78 25.373 19.898 19.898
242 HA HIS 78 HA HIS 78 26.715 20.580 20.580
243 1HB HIS 78 2HB HIS 78 24.032 21.465 21.465
244 2HB HIS 78 1HB HIS 78 24.690 22.027 22.027
245 HD1 HIS 78 HD1 HIS 78 23.836 20.651 20.651
246 HD2 HIS 78 HD2 HIS 78 24.067 18.528 18.528
247 HE1 HIS 78 HE1 HIS 78 22.996 18.321 18.321
248 H SER 79 H SER 79 26.887 21.485 21.485
249 HA SER 79 HA SER 79 27.626 24.298 24.298
250 1HB SER 79 2HB SER 79 25.603 24.052 24.052
251 2HB SER 79 1HB SER 79 26.573 23.190 23.190
252 HG SER 79 HG SER 79 28.010 25.235 25.235
253 H ARG 80 H ARG 80 29.180 21.571 21.571
254 HA ARG 80 HA ARG 80 31.330 22.740 22.740
255 1HB ARG 80 2HB ARG 80 30.104 20.688 20.688
256 2HB ARG 80 1HB ARG 80 30.740 19.796 19.796
257 1HG ARG 80 2HG ARG 80 32.188 19.348 19.348
258 2HG ARG 80 1HG ARG 80 33.089 20.398 20.398
259 1HD ARG 80 2HD ARG 80 32.520 22.371 22.371
260 2HD ARG 80 1HD ARG 80 31.528 21.352 21.352
261 HE ARG 80 HE ARG 80 33.508 20.371 20.371
262 1HH1 ARG 80 2HH1 ARG 80 35.435 19.785 19.785
263 2HH1 ARG 80 1HH1 ARG 80 36.557 21.097 21.097
264 1HH2 ARG 80 1HH2 ARG 80 34.252 23.306 23.306
265 2HH2 ARG 80 2HH2 ARG 80 35.852 23.188 23.188
266 H ILE 81 H ILE 81 32.120 23.799 23.799
267 HA ILE 81 HA ILE 81 33.679 21.844 21.844
268 HB ILE 81 HB ILE 81 32.743 24.624 24.624
269 1HG1 ILE 81 2HG1 ILE 81 31.349 21.888 21.888
270 2HG1 ILE 81 1HG1 ILE 81 30.732 23.215 23.215
271 1HG2 ILE 81 2HG2 ILE 81 34.604 23.506 23.506
272 2HG2 ILE 81 1HG2 ILE 81 33.587 22.098 22.098
273 3HG2 ILE 81 3HG2 ILE 81 33.155 23.637 23.637
274 1HD1 ILE 81 2HD1 ILE 81 30.519 24.624 24.624
275 2HD1 ILE 81 1HD1 ILE 81 31.097 23.286 23.286
276 3HD1 ILE 81 3HD1 ILE 81 29.582 23.146 23.146
277 H GLY 82 H GLY 82 34.402 22.960 22.960
278 1HA GLY 82 2HA GLY 82 36.381 23.730 23.730
279 2HA GLY 82 1HA GLY 82 37.098 23.858 23.858
280 1HN NH2 83 1HT GLY 82 35.690 25.854 25.854
281 2HN NH2 83 2HT GLY 82 35.749 27.288 27.288
Start of MODEL 3
1 1H ACE 50 1HA ACE 50 5.354 -0.582 -0.582
2 2H ACE 50 2HA ACE 50 6.032 -1.673 -1.673
3 3H ACE 50 3HA ACE 50 5.276 -0.151 -0.151
4 H TYR 50 H TYR 50 4.582 -2.901 -2.901
5 HA TYR 50 HA TYR 50 2.049 -3.508 -3.508
6 1HB TYR 50 2HB TYR 50 3.223 -4.699 -4.699
7 2HB TYR 50 1HB TYR 50 1.968 -5.408 -5.408
8 HD1 TYR 50 HD2 TYR 50 2.733 -5.392 -5.392
9 HD2 TYR 50 HD1 TYR 50 5.339 -5.702 -5.702
10 HE1 TYR 50 HE2 TYR 50 4.426 -6.458 -6.458
11 HE2 TYR 50 HE1 TYR 50 7.026 -6.771 -6.771
12 HH TYR 50 HH TYR 50 6.376 -7.989 -7.989
13 H GLY 51 H GLY 51 1.256 -1.312 -1.312
14 1HA GLY 51 2HA GLY 51 -0.614 -1.327 -1.327
15 2HA GLY 51 1HA GLY 51 0.617 -0.063 -0.063
16 H ASP 52 H ASP 52 -1.991 0.829 0.829
17 HA ASP 52 HA ASP 52 -2.496 1.293 1.293
18 1HB ASP 52 2HB ASP 52 -4.649 2.268 2.268
19 2HB ASP 52 1HB ASP 52 -4.405 0.679 0.679
20 H THR 53 H THR 53 -3.599 3.909 3.909
21 HA THR 53 HA THR 53 -2.322 5.906 5.906
22 HB THR 53 HB THR 53 -2.907 6.034 6.034
23 HG1 THR 53 HG1 THR 53 -4.823 5.367 5.367
24 1HG2 THR 53 2HG2 THR 53 -2.153 8.161 8.161
25 2HG2 THR 53 1HG2 THR 53 -3.540 7.884 7.884
26 3HG2 THR 53 3HG2 THR 53 -3.778 8.255 8.255
27 H TRP 54 H TRP 54 -0.729 4.330 4.330
28 HA TRP 54 HA TRP 54 1.341 6.310 6.310
29 1HB TRP 54 2HB TRP 54 1.282 5.024 5.024
30 2HB TRP 54 1HB TRP 54 0.995 3.512 3.512
31 HD1 TRP 54 HD1 TRP 54 2.972 2.015 2.015
32 HE1 TRP 54 HE1 TRP 54 5.508 2.199 2.199
33 HE3 TRP 54 HE3 TRP 54 3.317 7.022 7.022
34 HZ2 TRP 54 HZ2 TRP 54 7.373 4.193 4.193
35 HZ3 TRP 54 HZ3 TRP 54 5.557 8.065 8.065
36 HH2 TRP 54 HH2 TRP 54 7.578 6.651 6.651
37 H ALA 55 H ALA 55 1.584 2.973 2.973
38 HA ALA 55 HA ALA 55 4.040 3.148 3.148
39 1HB ALA 55 3HB ALA 55 1.659 1.387 1.387
40 2HB ALA 55 2HB ALA 55 3.310 1.102 1.102
41 3HB ALA 55 1HB ALA 55 2.883 0.973 0.973
42 H GLY 56 H GLY 56 0.811 3.491 3.491
43 1HA GLY 56 2HA GLY 56 1.205 3.986 3.986
44 2HA GLY 56 1HA GLY 56 -0.082 4.749 4.749
45 H VAL 57 H VAL 57 1.480 6.242 6.242
46 HA VAL 57 HA VAL 57 2.281 8.423 8.423
47 HB VAL 57 HB VAL 57 2.090 8.147 8.147
48 1HG1 VAL 57 2HG1 VAL 57 2.750 10.669 10.669
49 2HG1 VAL 57 1HG1 VAL 57 2.476 10.620 10.620
50 3HG1 VAL 57 3HG1 VAL 57 3.878 9.827 9.827
51 1HG2 VAL 57 2HG2 VAL 57 -0.074 8.271 8.271
52 2HG2 VAL 57 1HG2 VAL 57 0.150 9.687 9.687
53 3HG2 VAL 57 3HG2 VAL 57 0.465 9.768 9.768
54 H GLU 58 H GLU 58 3.985 6.299 6.299
55 HA GLU 58 HA GLU 58 6.466 7.733 7.733
56 1HB GLU 58 2HB GLU 58 6.182 5.890 5.890
57 2HB GLU 58 1HB GLU 58 5.933 4.722 4.722
58 1HG GLU 58 2HG GLU 58 8.533 6.229 6.229
59 2HG GLU 58 1HG GLU 58 8.349 5.156 5.156
60 H ALA 59 H ALA 59 4.701 5.553 5.553
61 HA ALA 59 HA ALA 59 6.780 5.009 5.009
62 1HB ALA 59 2HB ALA 59 4.898 3.477 3.477
63 2HB ALA 59 1HB ALA 59 3.772 4.708 4.708
64 3HB ALA 59 3HB ALA 59 4.938 4.008 4.008
65 H ILE 60 H ILE 60 4.225 7.442 7.442
66 HA ILE 60 HA ILE 60 4.843 8.313 8.313
67 HB ILE 60 HB ILE 60 3.198 10.156 10.156
68 1HG1 ILE 60 2HG1 ILE 60 2.027 8.846 8.846
69 2HG1 ILE 60 1HG1 ILE 60 3.535 9.665 9.665
70 1HG2 ILE 60 3HG2 ILE 60 2.209 7.304 7.304
71 2HG2 ILE 60 2HG2 ILE 60 1.194 8.634 8.634
72 3HG2 ILE 60 1HG2 ILE 60 2.484 8.051 8.051
73 1HD1 ILE 60 2HD1 ILE 60 2.705 11.729 11.729
74 2HD1 ILE 60 1HD1 ILE 60 1.154 10.936 10.936
75 3HD1 ILE 60 3HD1 ILE 60 1.699 11.217 11.217
76 H ILE 61 H ILE 61 5.580 9.078 9.078
77 HA ILE 61 HA ILE 61 6.789 11.592 11.592
78 HB ILE 61 HB ILE 61 5.918 10.238 10.238
79 1HG1 ILE 61 2HG1 ILE 61 6.835 12.996 12.996
80 2HG1 ILE 61 1HG1 ILE 61 5.192 12.416 12.416
81 1HG2 ILE 61 3HG2 ILE 61 8.236 9.580 9.580
82 2HG2 ILE 61 2HG2 ILE 61 8.753 11.258 11.258
83 3HG2 ILE 61 1HG2 ILE 61 7.672 10.727 10.727
84 1HD1 ILE 61 1HD1 ILE 61 5.238 11.960 11.960
85 2HD1 ILE 61 3HD1 ILE 61 6.855 12.651 12.651
86 3HD1 ILE 61 2HD1 ILE 61 5.496 13.656 13.656
87 H ARG 62 H ARG 62 7.828 8.297 8.297
88 HA ARG 62 HA ARG 62 10.619 8.738 8.738
89 1HB ARG 62 2HB ARG 62 9.699 6.533 6.533
90 2HB ARG 62 1HB ARG 62 9.045 6.383 6.383
91 1HG ARG 62 2HG ARG 62 11.109 5.846 5.846
92 2HG ARG 62 1HG ARG 62 12.024 6.724 6.724
93 1HD ARG 62 2HD ARG 62 12.386 4.326 4.326
94 2HD ARG 62 1HD ARG 62 11.439 4.907 4.907
95 HE ARG 62 HE ARG 62 9.420 3.996 3.996
96 1HH1 ARG 62 1HH2 ARG 62 10.694 2.616 2.616
97 2HH1 ARG 62 2HH2 ARG 62 11.079 1.048 1.048
98 1HH2 ARG 62 2HH1 ARG 62 10.723 2.096 2.096
99 2HH2 ARG 62 1HH1 ARG 62 11.109 0.746 0.746
100 H ILE 63 H ILE 63 8.887 8.087 8.087
101 HA ILE 63 HA ILE 63 11.230 8.591 8.591
102 HB ILE 63 HB ILE 63 9.423 8.607 8.607
103 1HG1 ILE 63 2HG1 ILE 63 7.303 7.409 7.409
104 2HG1 ILE 63 1HG1 ILE 63 7.672 7.572 7.572
105 1HG2 ILE 63 2HG2 ILE 63 10.883 6.693 6.693
106 2HG2 ILE 63 1HG2 ILE 63 9.805 6.181 6.181
107 3HG2 ILE 63 3HG2 ILE 63 9.268 6.127 6.127
108 1HD1 ILE 63 2HD1 ILE 63 7.258 9.916 9.916
109 2HD1 ILE 63 1HD1 ILE 63 6.064 9.281 9.281
110 3HD1 ILE 63 3HD1 ILE 63 7.499 10.008 10.008
111 H LEU 64 H LEU 64 8.703 10.721 10.721
112 HA LEU 64 HA LEU 64 9.297 12.818 12.818
113 1HB LEU 64 2HB LEU 64 7.081 12.467 12.467
114 2HB LEU 64 1HB LEU 64 7.872 12.524 12.524
115 HG LEU 64 HG LEU 64 8.471 14.768 14.768
116 1HD1 LEU 64 1HD1 LEU 64 6.919 14.565 14.565
117 2HD1 LEU 64 3HD1 LEU 64 7.501 16.081 16.081
118 3HD1 LEU 64 2HD1 LEU 64 8.644 14.866 14.866
119 1HD2 LEU 64 1HD2 LEU 64 5.505 14.234 14.234
120 2HD2 LEU 64 3HD2 LEU 64 6.306 14.297 14.297
121 3HD2 LEU 64 2HD2 LEU 64 6.141 15.757 15.757
122 H GLN 65 H GLN 65 10.541 11.676 11.676
123 HA GLN 65 HA GLN 65 12.150 14.133 14.133
124 1HB GLN 65 2HB GLN 65 11.712 11.532 11.532
125 2HB GLN 65 1HB GLN 65 13.244 12.330 12.330
126 1HG GLN 65 2HG GLN 65 11.663 13.139 13.139
127 2HG GLN 65 1HG GLN 65 11.984 14.453 14.453
128 1HE2 GLN 65 2HE2 GLN 65 8.613 14.193 14.193
129 2HE2 GLN 65 1HE2 GLN 65 10.197 14.378 14.378
130 H GLN 66 H GLN 66 12.720 10.717 10.717
131 HA GLN 66 HA GLN 66 15.432 10.895 10.895
132 1HB GLN 66 2HB GLN 66 13.150 9.204 9.204
133 2HB GLN 66 1HB GLN 66 14.783 8.859 8.859
134 1HG GLN 66 2HG GLN 66 15.478 8.542 8.542
135 2HG GLN 66 1HG GLN 66 13.842 8.898 8.898
136 1HE2 GLN 66 2HE2 GLN 66 12.632 5.815 5.815
137 2HE2 GLN 66 1HE2 GLN 66 12.223 7.469 7.469
138 H LEU 67 H LEU 67 12.691 11.623 11.623
139 HA LEU 67 HA LEU 67 14.451 12.101 12.101
140 1HB LEU 67 2HB LEU 67 11.464 12.634 12.634
141 2HB LEU 67 1HB LEU 67 12.282 12.750 12.750
142 HG LEU 67 HG LEU 67 12.345 10.208 10.208
143 1HD1 LEU 67 2HD1 LEU 67 9.993 10.715 10.715
144 2HD1 LEU 67 1HD1 LEU 67 10.518 10.857 10.857
145 3HD1 LEU 67 3HD1 LEU 67 10.603 9.307 9.307
146 1HD2 LEU 67 3HD2 LEU 67 12.968 10.668 10.668
147 2HD2 LEU 67 2HD2 LEU 67 14.167 10.395 10.395
148 3HD2 LEU 67 1HD2 LEU 67 13.044 9.125 9.125
149 H LEU 68 H LEU 68 12.873 14.026 14.026
150 HA LEU 68 HA LEU 68 13.441 16.539 16.539
151 1HB LEU 68 2HB LEU 68 11.684 16.413 16.413
152 2HB LEU 68 1HB LEU 68 12.768 15.598 15.598
153 HG LEU 68 HG LEU 68 14.107 17.509 17.509
154 1HD1 LEU 68 2HD1 LEU 68 12.071 18.965 18.965
155 2HD1 LEU 68 1HD1 LEU 68 13.328 19.783 19.783
156 3HD1 LEU 68 3HD1 LEU 68 13.767 18.696 18.696
157 1HD2 LEU 68 1HD2 LEU 68 11.134 18.050 18.050
158 2HD2 LEU 68 3HD2 LEU 68 12.224 17.198 17.198
159 3HD2 LEU 68 2HD2 LEU 68 12.431 18.919 18.919
160 H PHE 69 H PHE 69 15.207 14.078 14.078
161 HA PHE 69 HA PHE 69 17.319 15.841 15.841
162 1HB PHE 69 2HB PHE 69 17.346 12.871 12.871
163 2HB PHE 69 1HB PHE 69 18.655 13.705 13.705
164 HD1 PHE 69 HD2 PHE 69 16.023 15.281 15.281
165 HD2 PHE 69 HD1 PHE 69 17.689 11.376 11.376
166 HE1 PHE 69 HE2 PHE 69 15.028 14.655 14.655
167 HE2 PHE 69 HE1 PHE 69 16.684 10.745 10.745
168 HZ PHE 69 HZ PHE 69 15.352 12.382 12.382
169 H ILE 70 H ILE 70 16.685 14.010 14.010
170 HA ILE 70 HA ILE 70 19.185 14.084 14.084
171 HB ILE 70 HB ILE 70 16.533 14.620 14.620
172 1HG1 ILE 70 2HG1 ILE 70 16.122 12.835 12.835
173 2HG1 ILE 70 1HG1 ILE 70 16.222 12.123 12.123
174 1HG2 ILE 70 1HG2 ILE 70 18.619 14.633 14.633
175 2HG2 ILE 70 3HG2 ILE 70 19.026 13.030 13.030
176 3HG2 ILE 70 2HG2 ILE 70 17.597 13.276 13.276
177 1HD1 ILE 70 1HD1 ILE 70 18.600 11.424 11.424
178 2HD1 ILE 70 3HD1 ILE 70 18.335 12.133 12.133
179 3HD1 ILE 70 2HD1 ILE 70 17.383 10.763 10.763
180 H HIS 71 H HIS 71 16.786 16.612 16.612
181 HA HIS 71 HA HIS 71 17.916 18.482 18.482
182 1HB HIS 71 2HB HIS 71 15.925 19.353 19.353
183 2HB HIS 71 1HB HIS 71 16.092 18.538 18.538
184 HD1 HIS 71 HD1 HIS 71 16.249 21.868 21.868
185 HD2 HIS 71 HD2 HIS 71 18.091 19.719 19.719
186 HE1 HIS 71 HE1 HIS 71 17.245 23.479 23.479
187 H PHE 72 H PHE 72 18.829 17.641 17.641
188 HA PHE 72 HA PHE 72 20.876 19.701 19.701
189 1HB PHE 72 2HB PHE 72 19.639 18.681 18.681
190 2HB PHE 72 1HB PHE 72 20.494 17.184 17.184
191 HD1 PHE 72 HD2 PHE 72 20.929 20.711 20.711
192 HD2 PHE 72 HD1 PHE 72 22.856 16.947 16.947
193 HE1 PHE 72 HE2 PHE 72 22.869 21.529 21.529
194 HE2 PHE 72 HE1 PHE 72 24.787 17.764 17.764
195 HZ PHE 72 HZ PHE 72 24.803 20.060 20.060
196 H ARG 73 H ARG 73 20.731 16.640 16.640
197 HA ARG 73 HA ARG 73 23.671 16.249 16.249
198 1HB ARG 73 2HB ARG 73 21.427 14.555 14.555
199 2HB ARG 73 1HB ARG 73 23.075 14.025 14.025
200 1HG ARG 73 2HG ARG 73 22.573 14.930 14.930
201 2HG ARG 73 1HG ARG 73 20.921 14.875 14.875
202 1HD ARG 73 2HD ARG 73 21.134 12.463 12.463
203 2HD ARG 73 1HD ARG 73 22.802 12.473 12.473
204 HE ARG 73 HE ARG 73 21.747 13.215 13.215
205 1HH1 ARG 73 1HH2 ARG 73 19.181 12.707 12.707
206 2HH1 ARG 73 2HH2 ARG 73 18.577 11.239 11.239
207 1HH2 ARG 73 2HH1 ARG 73 21.654 10.714 10.714
208 2HH2 ARG 73 1HH1 ARG 73 20.078 10.058 10.058
209 H ILE 74 H ILE 74 21.134 17.409 17.409
210 HA ILE 74 HA ILE 74 22.567 17.388 17.388
211 HB ILE 74 HB ILE 74 19.772 18.217 18.217
212 1HG1 ILE 74 2HG1 ILE 74 20.698 16.371 16.371
213 2HG1 ILE 74 1HG1 ILE 74 20.274 15.869 15.869
214 1HG2 ILE 74 1HG2 ILE 74 20.933 18.829 18.829
215 2HG2 ILE 74 3HG2 ILE 74 19.265 19.121 19.121
216 3HG2 ILE 74 2HG2 ILE 74 20.552 20.048 20.048
217 1HD1 ILE 74 1HD1 ILE 74 17.941 16.755 16.755
218 2HD1 ILE 74 3HD1 ILE 74 18.376 17.263 17.263
219 3HD1 ILE 74 2HD1 ILE 74 18.352 15.563 15.563
220 H GLY 75 H GLY 75 21.225 19.970 19.970
221 1HA GLY 75 2HA GLY 75 22.330 22.169 22.169
222 2HA GLY 75 1HA GLY 75 22.122 22.083 22.083
223 H CYS 76 H CYS 76 23.982 21.043 21.043
224 HA CYS 76 HA CYS 76 26.392 22.452 22.452
225 1HB CYS 76 2HB CYS 76 27.354 21.276 21.276
226 2HB CYS 76 1HB CYS 76 25.813 21.995 21.995
227 HG CYS 76 HG CYS 76 26.440 18.991 18.991
228 H ARG 77 H ARG 77 25.418 19.834 19.834
229 HA ARG 77 HA ARG 77 28.243 18.857 18.857
230 1HB ARG 77 2HB ARG 77 26.271 17.279 17.279
231 2HB ARG 77 1HB ARG 77 25.829 17.215 17.215
232 1HG ARG 77 2HG ARG 77 27.715 16.133 16.133
233 2HG ARG 77 1HG ARG 77 28.729 16.757 16.757
234 1HD ARG 77 2HD ARG 77 28.468 14.524 14.524
235 2HD ARG 77 1HD ARG 77 27.113 15.263 15.263
236 HE ARG 77 HE ARG 77 25.690 14.476 14.476
237 1HH1 ARG 77 1HH2 ARG 77 27.904 13.457 13.457
238 2HH1 ARG 77 2HH2 ARG 77 27.947 11.759 11.759
239 1HH2 ARG 77 2HH1 ARG 77 26.014 12.193 12.193
240 2HH2 ARG 77 1HH1 ARG 77 26.824 11.010 11.010
241 H HIS 78 H HIS 78 25.229 19.519 19.519
242 HA HIS 78 HA HIS 78 26.150 19.317 19.317
243 1HB HIS 78 2HB HIS 78 23.763 18.876 18.876
244 2HB HIS 78 1HB HIS 78 23.560 20.611 20.611
245 HD1 HIS 78 HD1 HIS 78 22.687 17.778 17.778
246 HD2 HIS 78 HD2 HIS 78 24.423 21.399 21.399
247 HE1 HIS 78 HE1 HIS 78 22.350 18.184 18.184
248 H SER 79 H SER 79 25.954 21.733 21.733
249 HA SER 79 HA SER 79 26.873 23.808 23.808
250 1HB SER 79 2HB SER 79 24.553 24.264 24.264
251 2HB SER 79 1HB SER 79 25.173 24.244 24.244
252 HG SER 79 HG SER 79 25.245 26.254 26.254
253 H ARG 80 H ARG 80 27.085 25.399 25.399
254 HA ARG 80 HA ARG 80 28.846 26.141 26.141
255 1HB ARG 80 2HB ARG 80 28.154 23.663 23.663
256 2HB ARG 80 1HB ARG 80 29.765 23.248 23.248
257 1HG ARG 80 2HG ARG 80 29.625 25.762 25.762
258 2HG ARG 80 1HG ARG 80 29.124 24.333 24.333
259 1HD ARG 80 2HD ARG 80 31.792 24.402 24.402
260 2HD ARG 80 1HD ARG 80 31.613 24.993 24.993
261 HE ARG 80 HE ARG 80 30.938 22.188 22.188
262 1HH1 ARG 80 1HH2 ARG 80 30.411 23.745 23.745
263 2HH1 ARG 80 2HH2 ARG 80 31.583 22.994 22.994
264 1HH2 ARG 80 2HH1 ARG 80 33.244 21.523 21.523
265 2HH2 ARG 80 1HH1 ARG 80 33.235 21.662 21.662
266 H ILE 81 H ILE 81 29.232 26.192 26.192
267 HA ILE 81 HA ILE 81 31.747 25.077 25.077
268 HB ILE 81 HB ILE 81 30.347 27.550 27.550
269 1HG1 ILE 81 2HG1 ILE 81 29.761 24.595 24.595
270 2HG1 ILE 81 1HG1 ILE 81 28.686 25.628 25.628
271 1HG2 ILE 81 2HG2 ILE 81 32.617 26.986 26.986
272 2HG2 ILE 81 1HG2 ILE 81 32.075 25.359 25.359
273 3HG2 ILE 81 3HG2 ILE 81 31.410 26.739 26.739
274 1HD1 ILE 81 3HD1 ILE 81 28.450 27.157 27.157
275 2HD1 ILE 81 2HD1 ILE 81 29.481 26.103 26.103
276 3HD1 ILE 81 1HD1 ILE 81 27.938 25.521 25.521
277 H GLY 82 H GLY 82 32.892 25.695 25.695
278 1HA GLY 82 2HA GLY 82 33.487 28.333 28.333
279 2HA GLY 82 1HA GLY 82 34.561 26.959 26.959
280 1HN NH2 83 1HT GLY 82 34.955 26.536 26.536
281 2HN NH2 83 2HT GLY 82 35.958 27.823 27.823
Start of MODEL 4
1 1H ACE 50 1HA ACE 50 -5.278 -2.926 -2.926
2 2H ACE 50 2HA ACE 50 -3.545 -2.601 -2.601
3 3H ACE 50 3HA ACE 50 -4.615 -1.414 -1.414
4 H TYR 50 H TYR 50 -6.368 -0.662 -0.662
5 HA TYR 50 HA TYR 50 -7.148 0.494 0.494
6 1HB TYR 50 2HB TYR 50 -5.430 -1.456 -1.456
7 2HB TYR 50 1HB TYR 50 -6.730 -0.464 -0.464
8 HD1 TYR 50 HD2 TYR 50 -9.093 -0.764 -0.764
9 HD2 TYR 50 HD1 TYR 50 -5.933 -3.519 -3.519
10 HE1 TYR 50 HE2 TYR 50 -10.725 -2.441 -2.441
11 HE2 TYR 50 HE1 TYR 50 -7.575 -5.178 -5.178
12 HH TYR 50 HH TYR 50 -10.014 -5.664 -5.664
13 H GLY 51 H GLY 51 -3.779 -0.099 -0.099
14 1HA GLY 51 2HA GLY 51 -3.352 2.423 2.423
15 2HA GLY 51 1HA GLY 51 -2.066 1.379 1.379
16 H ASP 52 H ASP 52 -4.245 2.181 2.181
17 HA ASP 52 HA ASP 52 -2.789 3.192 3.192
18 1HB ASP 52 2HB ASP 52 -5.479 4.321 4.321
19 2HB ASP 52 1HB ASP 52 -4.775 4.614 4.614
20 H THR 53 H THR 53 -4.201 5.547 5.547
21 HA THR 53 HA THR 53 -2.803 7.742 7.742
22 HB THR 53 HB THR 53 -3.550 7.472 7.472
23 HG1 THR 53 HG1 THR 53 -5.631 8.239 8.239
24 1HG2 THR 53 1HG2 THR 53 -4.043 9.683 9.683
25 2HG2 THR 53 3HG2 THR 53 -4.349 9.806 9.806
26 3HG2 THR 53 2HG2 THR 53 -2.707 9.708 9.708
27 H TRP 54 H TRP 54 -1.688 5.459 5.459
28 HA TRP 54 HA TRP 54 0.698 7.139 7.139
29 1HB TRP 54 2HB TRP 54 -0.306 4.581 4.581
30 2HB TRP 54 1HB TRP 54 1.418 4.914 4.914
31 HD1 TRP 54 HD1 TRP 54 -1.454 5.547 5.547
32 HE1 TRP 54 HE1 TRP 54 -1.198 7.589 7.589
33 HE3 TRP 54 HE3 TRP 54 2.448 7.596 7.596
34 HZ2 TRP 54 HZ2 TRP 54 0.449 9.785 9.785
35 HZ3 TRP 54 HZ3 TRP 54 3.387 9.750 9.750
36 HH2 TRP 54 HH2 TRP 54 2.372 10.825 10.825
37 H ALA 55 H ALA 55 0.059 3.930 3.930
38 HA ALA 55 HA ALA 55 2.710 3.319 3.319
39 1HB ALA 55 3HB ALA 55 0.039 2.299 2.299
40 2HB ALA 55 2HB ALA 55 1.601 1.538 1.538
41 3HB ALA 55 1HB ALA 55 0.968 1.626 1.626
42 H GLY 56 H GLY 56 -0.038 4.635 4.635
43 1HA GLY 56 2HA GLY 56 1.232 4.775 4.775
44 2HA GLY 56 1HA GLY 56 -0.136 5.770 5.770
45 H VAL 57 H VAL 57 0.990 7.064 7.064
46 HA VAL 57 HA VAL 57 2.604 9.011 9.011
47 HB VAL 57 HB VAL 57 1.656 8.859 8.859
48 1HG1 VAL 57 2HG1 VAL 57 2.766 11.284 11.284
49 2HG1 VAL 57 1HG1 VAL 57 2.140 11.286 11.286
50 3HG1 VAL 57 3HG1 VAL 57 3.613 10.418 10.418
51 1HG2 VAL 57 1HG2 VAL 57 -0.196 9.034 9.034
52 2HG2 VAL 57 3HG2 VAL 57 -0.084 10.492 10.492
53 3HG2 VAL 57 2HG2 VAL 57 0.556 10.467 10.467
54 H GLU 58 H GLU 58 3.370 6.590 6.590
55 HA GLU 58 HA GLU 58 6.023 7.694 7.694
56 1HB GLU 58 2HB GLU 58 4.677 5.789 5.789
57 2HB GLU 58 1HB GLU 58 5.411 4.710 4.710
58 1HG GLU 58 2HG GLU 58 6.823 6.544 6.544
59 2HG GLU 58 1HG GLU 58 6.725 4.805 4.805
60 H ALA 59 H ALA 59 4.396 5.695 5.695
61 HA ALA 59 HA ALA 59 6.758 4.666 4.666
62 1HB ALA 59 1HB ALA 59 3.901 4.944 4.944
63 2HB ALA 59 3HB ALA 59 5.152 3.986 3.986
64 3HB ALA 59 2HB ALA 59 4.582 3.541 3.541
65 H ILE 60 H ILE 60 4.749 7.481 7.481
66 HA ILE 60 HA ILE 60 6.151 8.121 8.121
67 HB ILE 60 HB ILE 60 4.925 10.343 10.343
68 1HG1 ILE 60 2HG1 ILE 60 3.053 9.306 9.306
69 2HG1 ILE 60 1HG1 ILE 60 4.526 9.950 9.950
70 1HG2 ILE 60 1HG2 ILE 60 4.016 8.454 8.454
71 2HG2 ILE 60 3HG2 ILE 60 3.211 7.818 7.818
72 3HG2 ILE 60 2HG2 ILE 60 2.706 9.353 9.353
73 1HD1 ILE 60 3HD1 ILE 60 4.185 12.054 12.054
74 2HD1 ILE 60 2HD1 ILE 60 2.651 11.411 11.411
75 3HD1 ILE 60 1HD1 ILE 60 2.890 11.757 11.757
76 H ILE 61 H ILE 61 6.101 8.975 8.975
77 HA ILE 61 HA ILE 61 7.864 11.128 11.128
78 HB ILE 61 HB ILE 61 6.851 9.177 9.177
79 1HG1 ILE 61 2HG1 ILE 61 6.358 11.706 11.706
80 2HG1 ILE 61 1HG1 ILE 61 6.549 11.009 11.009
81 1HG2 ILE 61 2HG2 ILE 61 9.098 8.420 8.420
82 2HG2 ILE 61 1HG2 ILE 61 9.626 10.068 10.068
83 3HG2 ILE 61 3HG2 ILE 61 8.507 9.287 9.287
84 1HD1 ILE 61 1HD1 ILE 61 8.790 12.472 12.472
85 2HD1 ILE 61 3HD1 ILE 61 7.812 13.166 13.166
86 3HD1 ILE 61 2HD1 ILE 61 8.894 11.836 11.836
87 H ARG 62 H ARG 62 8.443 7.669 7.669
88 HA ARG 62 HA ARG 62 11.325 7.680 7.680
89 1HB ARG 62 2HB ARG 62 9.359 5.850 5.850
90 2HB ARG 62 1HB ARG 62 11.078 5.532 5.532
91 1HG ARG 62 2HG ARG 62 9.473 5.900 5.900
92 2HG ARG 62 1HG ARG 62 9.731 4.328 4.328
93 1HD ARG 62 2HD ARG 62 12.209 4.728 4.728
94 2HD ARG 62 1HD ARG 62 11.876 6.272 6.272
95 HE ARG 62 HE ARG 62 10.444 4.264 4.264
96 1HH1 ARG 62 1HH2 ARG 62 12.961 2.826 2.826
97 2HH1 ARG 62 2HH2 ARG 62 13.990 3.288 3.288
98 1HH2 ARG 62 2HH1 ARG 62 11.924 6.037 6.037
99 2HH2 ARG 62 1HH1 ARG 62 13.367 5.195 5.195
100 H ILE 63 H ILE 63 9.313 8.155 8.155
101 HA ILE 63 HA ILE 63 11.660 8.387 8.387
102 HB ILE 63 HB ILE 63 8.942 9.280 9.280
103 1HG1 ILE 63 2HG1 ILE 63 8.199 7.413 7.413
104 2HG1 ILE 63 1HG1 ILE 63 8.219 6.858 6.858
105 1HG2 ILE 63 3HG2 ILE 63 10.889 9.065 9.065
106 2HG2 ILE 63 2HG2 ILE 63 11.054 7.373 7.373
107 3HG2 ILE 63 1HG2 ILE 63 9.619 7.937 7.937
108 1HD1 ILE 63 3HD1 ILE 63 10.433 6.223 6.223
109 2HD1 ILE 63 2HD1 ILE 63 9.163 5.158 5.158
110 3HD1 ILE 63 1HD1 ILE 63 10.390 5.677 5.677
111 H LEU 64 H LEU 64 9.558 10.512 10.512
112 HA LEU 64 HA LEU 64 10.438 12.875 12.875
113 1HB LEU 64 2HB LEU 64 8.713 13.902 13.902
114 2HB LEU 64 1HB LEU 64 8.300 12.276 12.276
115 HG LEU 64 HG LEU 64 9.559 12.435 12.435
116 1HD1 LEU 64 2HD1 LEU 64 9.707 15.402 15.402
117 2HD1 LEU 64 1HD1 LEU 64 10.105 14.713 14.713
118 3HD1 LEU 64 3HD1 LEU 64 11.116 14.391 14.391
119 1HD2 LEU 64 3HD2 LEU 64 7.044 12.891 12.891
120 2HD2 LEU 64 2HD2 LEU 64 7.734 13.915 13.915
121 3HD2 LEU 64 1HD2 LEU 64 7.410 14.559 14.559
122 H GLN 65 H GLN 65 11.484 11.105 11.105
123 HA GLN 65 HA GLN 65 13.421 13.102 13.102
124 1HB GLN 65 2HB GLN 65 13.135 10.123 10.123
125 2HB GLN 65 1HB GLN 65 14.384 11.066 11.066
126 1HG GLN 65 2HG GLN 65 12.894 12.209 12.209
127 2HG GLN 65 1HG GLN 65 11.525 12.027 12.027
128 1HE2 GLN 65 2HE2 GLN 65 11.256 8.468 8.468
129 2HE2 GLN 65 1HE2 GLN 65 11.527 9.472 9.472
130 H GLN 66 H GLN 66 13.467 10.084 10.084
131 HA GLN 66 HA GLN 66 16.225 10.156 10.156
132 1HB GLN 66 2HB GLN 66 13.675 9.009 9.009
133 2HB GLN 66 1HB GLN 66 15.168 8.723 8.723
134 1HG GLN 66 2HG GLN 66 16.119 7.637 7.637
135 2HG GLN 66 1HG GLN 66 14.650 7.992 7.992
136 1HE2 GLN 66 2HE2 GLN 66 13.031 5.095 5.095
137 2HE2 GLN 66 1HE2 GLN 66 12.958 6.445 6.445
138 H LEU 67 H LEU 67 13.501 11.360 11.360
139 HA LEU 67 HA LEU 67 15.230 12.517 12.517
140 1HB LEU 67 2HB LEU 67 12.328 13.218 13.218
141 2HB LEU 67 1HB LEU 67 13.107 13.612 13.612
142 HG LEU 67 HG LEU 67 12.793 10.735 10.735
143 1HD1 LEU 67 2HD1 LEU 67 11.066 12.304 12.304
144 2HD1 LEU 67 1HD1 LEU 67 10.877 10.597 10.597
145 3HD1 LEU 67 3HD1 LEU 67 10.533 11.778 11.778
146 1HD2 LEU 67 2HD2 LEU 67 14.577 11.072 11.072
147 2HD2 LEU 67 1HD2 LEU 67 13.254 10.131 10.131
148 3HD2 LEU 67 3HD2 LEU 67 13.410 11.828 11.828
149 H LEU 68 H LEU 68 14.095 13.689 13.689
150 HA LEU 68 HA LEU 68 14.683 16.450 16.450
151 1HB LEU 68 2HB LEU 68 13.148 15.920 15.920
152 2HB LEU 68 1HB LEU 68 14.280 14.771 14.771
153 HG LEU 68 HG LEU 68 15.794 16.503 16.503
154 1HD1 LEU 68 2HD1 LEU 68 13.646 18.456 18.456
155 2HD1 LEU 68 1HD1 LEU 68 15.095 18.954 18.954
156 3HD1 LEU 68 3HD1 LEU 68 15.232 18.212 18.212
157 1HD2 LEU 68 2HD2 LEU 68 12.981 17.026 17.026
158 2HD2 LEU 68 1HD2 LEU 68 14.146 15.888 15.888
159 3HD2 LEU 68 3HD2 LEU 68 14.448 17.610 17.610
160 H PHE 69 H PHE 69 16.506 13.593 13.593
161 HA PHE 69 HA PHE 69 18.898 15.123 15.123
162 1HB PHE 69 2HB PHE 69 18.838 13.021 13.021
163 2HB PHE 69 1HB PHE 69 17.986 12.247 12.247
164 HD1 PHE 69 HD2 PHE 69 21.413 13.536 13.536
165 HD2 PHE 69 HD1 PHE 69 19.037 10.778 10.778
166 HE1 PHE 69 HE2 PHE 69 23.428 12.371 12.371
167 HE2 PHE 69 HE1 PHE 69 21.034 9.634 9.634
168 HZ PHE 69 HZ PHE 69 23.267 10.421 10.421
169 H ILE 70 H ILE 70 17.777 13.152 13.152
170 HA ILE 70 HA ILE 70 19.990 13.433 13.433
171 HB ILE 70 HB ILE 70 17.014 13.019 13.019
172 1HG1 ILE 70 2HG1 ILE 70 19.212 10.890 10.890
173 2HG1 ILE 70 1HG1 ILE 70 18.495 11.409 11.409
174 1HG2 ILE 70 3HG2 ILE 70 18.293 13.670 13.670
175 2HG2 ILE 70 2HG2 ILE 70 19.451 12.391 12.391
176 3HG2 ILE 70 1HG2 ILE 70 17.790 11.997 11.997
177 1HD1 ILE 70 1HD1 ILE 70 16.914 10.280 10.280
178 2HD1 ILE 70 3HD1 ILE 70 17.363 9.426 9.426
179 3HD1 ILE 70 2HD1 ILE 70 16.275 10.784 10.784
180 H HIS 71 H HIS 71 17.107 15.509 15.509
181 HA HIS 71 HA HIS 71 17.667 17.223 17.223
182 1HB HIS 71 2HB HIS 71 15.937 18.508 18.508
183 2HB HIS 71 1HB HIS 71 15.626 17.157 17.157
184 HD1 HIS 71 HD1 HIS 71 15.315 20.442 20.442
185 HD2 HIS 71 HD2 HIS 71 17.827 17.786 17.786
186 HE1 HIS 71 HE1 HIS 71 15.970 21.404 21.404
187 H PHE 72 H PHE 72 19.360 16.863 16.863
188 HA PHE 72 HA PHE 72 20.665 19.502 19.502
189 1HB PHE 72 2HB PHE 72 20.110 18.436 18.436
190 2HB PHE 72 1HB PHE 72 21.235 17.150 17.150
191 HD1 PHE 72 HD2 PHE 72 21.098 20.892 20.892
192 HD2 PHE 72 HD1 PHE 72 23.514 17.394 17.394
193 HE1 PHE 72 HE2 PHE 72 22.957 22.251 22.251
194 HE2 PHE 72 HE1 PHE 72 25.369 18.760 18.760
195 HZ PHE 72 HZ PHE 72 25.095 21.188 21.188
196 H ARG 73 H ARG 73 21.130 16.332 16.332
197 HA ARG 73 HA ARG 73 24.010 16.632 16.632
198 1HB ARG 73 2HB ARG 73 21.933 14.411 14.411
199 2HB ARG 73 1HB ARG 73 23.638 14.160 14.160
200 1HG ARG 73 2HG ARG 73 23.621 15.620 15.620
201 2HG ARG 73 1HG ARG 73 22.200 14.647 14.647
202 1HD ARG 73 2HD ARG 73 23.450 12.590 12.590
203 2HD ARG 73 1HD ARG 73 24.828 13.352 13.352
204 HE ARG 73 HE ARG 73 24.107 14.013 14.013
205 1HH1 ARG 73 2HH1 ARG 73 26.298 15.527 15.527
206 2HH1 ARG 73 1HH1 ARG 73 27.706 14.568 14.568
207 1HH2 ARG 73 1HH2 ARG 73 25.810 11.629 11.629
208 2HH2 ARG 73 2HH2 ARG 73 27.416 12.268 12.268
209 H ILE 74 H ILE 74 20.969 16.722 16.722
210 HA ILE 74 HA ILE 74 21.901 16.873 16.873
211 HB ILE 74 HB ILE 74 19.236 17.126 17.126
212 1HG1 ILE 74 2HG1 ILE 74 20.140 15.241 15.241
213 2HG1 ILE 74 1HG1 ILE 74 20.037 14.873 14.873
214 1HG2 ILE 74 3HG2 ILE 74 19.187 18.895 18.895
215 2HG2 ILE 74 2HG2 ILE 74 19.580 17.714 17.714
216 3HG2 ILE 74 1HG2 ILE 74 18.046 17.628 17.628
217 1HD1 ILE 74 2HD1 ILE 74 17.544 15.297 15.297
218 2HD1 ILE 74 1HD1 ILE 74 17.668 15.599 15.599
219 3HD1 ILE 74 3HD1 ILE 74 18.042 14.016 14.016
220 H GLY 75 H GLY 75 20.295 18.845 18.845
221 1HA GLY 75 2HA GLY 75 20.390 21.385 21.385
222 2HA GLY 75 1HA GLY 75 20.587 21.038 21.038
223 H CYS 76 H CYS 76 22.967 20.429 20.429
224 HA CYS 76 HA CYS 76 24.625 22.623 22.623
225 1HB CYS 76 2HB CYS 76 25.401 19.777 19.777
226 2HB CYS 76 1HB CYS 76 26.505 21.126 21.126
227 HG CYS 76 HG CYS 76 25.399 21.923 21.923
228 H ARG 77 H ARG 77 24.718 19.481 19.481
229 HA ARG 77 HA ARG 77 26.870 20.110 20.110
230 1HB ARG 77 2HB ARG 77 24.745 18.003 18.003
231 2HB ARG 77 1HB ARG 77 25.678 18.077 18.077
232 1HG ARG 77 2HG ARG 77 26.723 16.545 16.545
233 2HG ARG 77 1HG ARG 77 27.770 17.905 17.905
234 1HD ARG 77 2HD ARG 77 27.028 19.013 19.013
235 2HD ARG 77 1HD ARG 77 26.063 17.593 17.593
236 HE ARG 77 HE ARG 77 28.132 16.336 16.336
237 1HH1 ARG 77 1HH2 ARG 77 30.310 17.123 17.123
238 2HH1 ARG 77 2HH2 ARG 77 31.115 18.333 18.333
239 1HH2 ARG 77 2HH1 ARG 77 28.326 19.032 19.032
240 2HH2 ARG 77 1HH1 ARG 77 29.978 19.449 19.449
241 H HIS 78 H HIS 78 23.464 20.696 20.696
242 HA HIS 78 HA HIS 78 23.189 21.043 21.043
243 1HB HIS 78 2HB HIS 78 21.387 21.184 21.184
244 2HB HIS 78 1HB HIS 78 21.792 22.889 22.889
245 HD1 HIS 78 HD1 HIS 78 19.266 23.182 23.182
246 HD2 HIS 78 HD2 HIS 78 21.928 21.354 21.354
247 HE1 HIS 78 HE1 HIS 78 18.286 23.201 23.201
248 H SER 79 H SER 79 24.791 22.928 22.928
249 HA SER 79 HA SER 79 25.562 24.929 24.929
250 1HB SER 79 2HB SER 79 23.838 25.969 25.969
251 2HB SER 79 1HB SER 79 24.727 25.495 25.495
252 HG SER 79 HG SER 79 26.549 26.711 26.711
253 H ARG 80 H ARG 80 26.725 22.482 22.482
254 HA ARG 80 HA ARG 80 28.650 21.649 21.649
255 1HB ARG 80 2HB ARG 80 30.694 22.628 22.628
256 2HB ARG 80 1HB ARG 80 29.418 21.987 21.987
257 1HG ARG 80 2HG ARG 80 28.565 24.272 24.272
258 2HG ARG 80 1HG ARG 80 29.822 24.945 24.945
259 1HD ARG 80 2HD ARG 80 31.565 24.109 24.109
260 2HD ARG 80 1HD ARG 80 30.378 23.214 23.214
261 HE ARG 80 HE ARG 80 30.219 25.186 25.186
262 1HH1 ARG 80 2HH1 ARG 80 28.266 26.581 26.581
263 2HH1 ARG 80 1HH1 ARG 80 29.013 27.985 27.985
264 1HH2 ARG 80 1HH2 ARG 80 32.228 26.592 26.592
265 2HH2 ARG 80 2HH2 ARG 80 31.331 27.983 27.983
266 H ILE 81 H ILE 81 27.487 23.313 23.313
267 HA ILE 81 HA ILE 81 29.212 25.359 25.359
268 HB ILE 81 HB ILE 81 27.096 23.667 23.667
269 1HG1 ILE 81 2HG1 ILE 81 26.094 24.732 24.732
270 2HG1 ILE 81 1HG1 ILE 81 25.489 25.497 25.497
271 1HG2 ILE 81 1HG2 ILE 81 28.206 26.420 26.420
272 2HG2 ILE 81 3HG2 ILE 81 26.876 25.629 25.629
273 3HG2 ILE 81 2HG2 ILE 81 28.486 24.937 24.937
274 1HD1 ILE 81 2HD1 ILE 81 27.716 26.643 26.643
275 2HD1 ILE 81 1HD1 ILE 81 26.058 27.195 27.195
276 3HD1 ILE 81 3HD1 ILE 81 27.066 27.406 27.406
277 H GLY 82 H GLY 82 31.197 24.334 24.334
278 1HA GLY 82 2HA GLY 82 33.058 23.511 23.511
279 2HA GLY 82 1HA GLY 82 31.900 22.741 22.741
280 1HN NH2 83 1HT GLY 82 31.497 22.436 22.436
281 2HN NH2 83 2HT GLY 82 31.926 20.791 20.791
Start of MODEL 5
1 1H ACE 50 1HA ACE 50 0.114 2.407 2.407
2 2H ACE 50 2HA ACE 50 0.436 0.943 0.943
3 3H ACE 50 3HA ACE 50 -0.662 0.888 0.888
4 H TYR 50 H TYR 50 -1.407 0.023 0.023
5 HA TYR 50 HA TYR 50 -3.065 0.204 0.204
6 1HB TYR 50 2HB TYR 50 -4.246 0.622 0.622
7 2HB TYR 50 1HB TYR 50 -4.554 2.190 2.190
8 HD1 TYR 50 HD1 TYR 50 -5.870 2.334 2.334
9 HD2 TYR 50 HD2 TYR 50 -5.494 -1.321 -1.321
10 HE1 TYR 50 HE1 TYR 50 -7.755 1.393 1.393
11 HE2 TYR 50 HE2 TYR 50 -7.384 -2.246 -2.246
12 HH TYR 50 HH TYR 50 -9.398 -1.364 -1.364
13 H GLY 51 H GLY 51 -0.868 2.248 2.248
14 1HA GLY 51 2HA GLY 51 -1.939 4.756 4.756
15 2HA GLY 51 1HA GLY 51 -0.249 4.261 4.261
16 H ASP 52 H ASP 52 -3.197 2.960 2.960
17 HA ASP 52 HA ASP 52 -2.100 1.974 1.974
18 1HB ASP 52 2HB ASP 52 -4.714 3.514 3.514
19 2HB ASP 52 1HB ASP 52 -4.298 2.667 2.667
20 H THR 53 H THR 53 -3.362 5.300 5.300
21 HA THR 53 HA THR 53 -2.359 6.160 6.160
22 HB THR 53 HB THR 53 -2.777 7.932 7.932
23 HG1 THR 53 HG1 THR 53 -4.835 7.395 7.395
24 1HG2 THR 53 2HG2 THR 53 -3.420 8.339 8.339
25 2HG2 THR 53 1HG2 THR 53 -3.628 9.524 9.524
26 3HG2 THR 53 3HG2 THR 53 -2.015 9.058 9.058
27 H TRP 54 H TRP 54 -0.679 5.907 5.907
28 HA TRP 54 HA TRP 54 1.511 7.645 7.645
29 1HB TRP 54 2HB TRP 54 1.237 5.367 5.367
30 2HB TRP 54 1HB TRP 54 2.837 5.958 5.958
31 HD1 TRP 54 HD1 TRP 54 0.104 6.763 6.763
32 HE1 TRP 54 HE1 TRP 54 0.366 9.081 9.081
33 HE3 TRP 54 HE3 TRP 54 3.561 8.351 8.351
34 HZ2 TRP 54 HZ2 TRP 54 1.900 11.333 11.333
35 HZ3 TRP 54 HZ3 TRP 54 4.485 10.671 10.671
36 HH2 TRP 54 HH2 TRP 54 3.638 12.152 12.152
37 H ALA 55 H ALA 55 1.071 4.230 4.230
38 HA ALA 55 HA ALA 55 3.490 3.486 3.486
39 1HB ALA 55 1HB ALA 55 1.870 1.941 1.941
40 2HB ALA 55 3HB ALA 55 0.724 2.312 2.312
41 3HB ALA 55 2HB ALA 55 2.240 1.488 1.488
42 H GLY 56 H GLY 56 0.395 4.445 4.445
43 1HA GLY 56 2HA GLY 56 1.149 4.142 4.142
44 2HA GLY 56 1HA GLY 56 -0.168 5.160 5.160
45 H VAL 57 H VAL 57 1.385 6.857 6.857
46 HA VAL 57 HA VAL 57 2.448 8.629 8.629
47 HB VAL 57 HB VAL 57 2.101 8.963 8.963
48 1HG1 VAL 57 1HG1 VAL 57 2.815 11.091 11.091
49 2HG1 VAL 57 3HG1 VAL 57 2.452 11.396 11.396
50 3HG1 VAL 57 2HG1 VAL 57 3.894 10.506 10.506
51 1HG2 VAL 57 3HG2 VAL 57 -0.006 8.762 8.762
52 2HG2 VAL 57 2HG2 VAL 57 0.156 10.376 10.376
53 3HG2 VAL 57 1HG2 VAL 57 0.523 10.068 10.068
54 H GLU 58 H GLU 58 3.946 6.762 6.762
55 HA GLU 58 HA GLU 58 6.494 8.140 8.140
56 1HB GLU 58 2HB GLU 58 5.322 6.005 6.005
57 2HB GLU 58 1HB GLU 58 6.687 5.275 5.275
58 1HG GLU 58 2HG GLU 58 7.290 6.099 6.099
59 2HG GLU 58 1HG GLU 58 8.187 7.001 7.001
60 H ALA 59 H ALA 59 4.826 5.799 5.799
61 HA ALA 59 HA ALA 59 6.949 4.725 4.725
62 1HB ALA 59 1HB ALA 59 4.876 3.456 3.456
63 2HB ALA 59 3HB ALA 59 3.913 4.650 4.650
64 3HB ALA 59 2HB ALA 59 5.038 3.645 3.645
65 H ILE 60 H ILE 60 4.415 7.175 7.175
66 HA ILE 60 HA ILE 60 5.338 7.660 7.660
67 HB ILE 60 HB ILE 60 3.865 9.775 9.775
68 1HG1 ILE 60 2HG1 ILE 60 2.445 8.647 8.647
69 2HG1 ILE 60 1HG1 ILE 60 3.913 9.549 9.549
70 1HG2 ILE 60 3HG2 ILE 60 3.057 7.696 7.696
71 2HG2 ILE 60 2HG2 ILE 60 2.559 7.071 7.071
72 3HG2 ILE 60 1HG2 ILE 60 1.747 8.468 8.468
73 1HD1 ILE 60 3HD1 ILE 60 3.077 11.463 11.463
74 2HD1 ILE 60 2HD1 ILE 60 1.575 10.588 10.588
75 3HD1 ILE 60 1HD1 ILE 60 2.011 11.083 11.083
76 H ILE 61 H ILE 61 5.818 8.827 8.827
77 HA ILE 61 HA ILE 61 7.151 11.172 11.172
78 HB ILE 61 HB ILE 61 6.896 9.437 9.437
79 1HG1 ILE 61 2HG1 ILE 61 5.358 11.320 11.320
80 2HG1 ILE 61 1HG1 ILE 61 6.183 11.460 11.460
81 1HG2 ILE 61 2HG2 ILE 61 9.242 11.265 11.265
82 2HG2 ILE 61 1HG2 ILE 61 8.461 10.502 10.502
83 3HG2 ILE 61 3HG2 ILE 61 9.200 9.515 9.515
84 1HD1 ILE 61 1HD1 ILE 61 7.003 12.952 12.952
85 2HD1 ILE 61 3HD1 ILE 61 6.157 13.648 13.648
86 3HD1 ILE 61 2HD1 ILE 61 7.799 13.070 13.070
87 H ARG 62 H ARG 62 8.082 7.901 7.901
88 HA ARG 62 HA ARG 62 10.911 8.255 8.255
89 1HB ARG 62 2HB ARG 62 9.038 6.015 6.015
90 2HB ARG 62 1HB ARG 62 10.625 5.852 5.852
91 1HG ARG 62 2HG ARG 62 10.195 6.503 6.503
92 2HG ARG 62 1HG ARG 62 10.346 4.861 4.861
93 1HD ARG 62 2HD ARG 62 12.591 5.330 5.330
94 2HD ARG 62 1HD ARG 62 12.471 7.034 7.034
95 HE ARG 62 HE ARG 62 12.611 4.806 4.806
96 1HH1 ARG 62 1HH2 ARG 62 11.351 7.437 7.437
97 2HH1 ARG 62 2HH2 ARG 62 12.689 8.249 8.249
98 1HH2 ARG 62 2HH1 ARG 62 15.033 6.090 6.090
99 2HH2 ARG 62 1HH1 ARG 62 14.837 7.459 7.459
100 H ILE 63 H ILE 63 8.884 7.523 7.523
101 HA ILE 63 HA ILE 63 11.035 7.843 7.843
102 HB ILE 63 HB ILE 63 8.956 8.121 8.121
103 1HG1 ILE 63 2HG1 ILE 63 6.970 6.754 6.754
104 2HG1 ILE 63 1HG1 ILE 63 7.533 7.067 7.067
105 1HG2 ILE 63 1HG2 ILE 63 9.628 5.548 5.548
106 2HG2 ILE 63 3HG2 ILE 63 8.796 5.633 5.633
107 3HG2 ILE 63 2HG2 ILE 63 10.446 6.202 6.202
108 1HD1 ILE 63 2HD1 ILE 63 7.408 9.518 9.518
109 2HD1 ILE 63 1HD1 ILE 63 6.758 9.148 9.148
110 3HD1 ILE 63 3HD1 ILE 63 5.863 8.726 8.726
111 H LEU 64 H LEU 64 8.766 10.144 10.144
112 HA LEU 64 HA LEU 64 9.401 12.266 12.266
113 1HB LEU 64 2HB LEU 64 7.238 12.050 12.050
114 2HB LEU 64 1HB LEU 64 8.102 11.936 11.936
115 HG LEU 64 HG LEU 64 8.865 14.151 14.151
116 1HD1 LEU 64 1HD1 LEU 64 7.276 14.273 14.273
117 2HD1 LEU 64 3HD1 LEU 64 8.001 15.669 15.669
118 3HD1 LEU 64 2HD1 LEU 64 9.026 14.404 14.404
119 1HD2 LEU 64 1HD2 LEU 64 5.859 13.906 13.906
120 2HD2 LEU 64 3HD2 LEU 64 6.656 13.765 13.765
121 3HD2 LEU 64 2HD2 LEU 64 6.623 15.312 15.312
122 H GLN 65 H GLN 65 10.695 11.080 11.080
123 HA GLN 65 HA GLN 65 12.378 13.499 13.499
124 1HB GLN 65 2HB GLN 65 12.002 10.948 10.948
125 2HB GLN 65 1HB GLN 65 13.605 11.641 11.641
126 1HG GLN 65 2HG GLN 65 12.424 12.644 12.644
127 2HG GLN 65 1HG GLN 65 12.506 13.878 13.878
128 1HE2 GLN 65 2HE2 GLN 65 8.847 13.306 13.306
129 2HE2 GLN 65 1HE2 GLN 65 10.200 13.058 13.058
130 H GLN 66 H GLN 66 12.745 10.155 10.155
131 HA GLN 66 HA GLN 66 15.411 10.044 10.044
132 1HB GLN 66 2HB GLN 66 12.922 8.786 8.786
133 2HB GLN 66 1HB GLN 66 14.505 8.303 8.303
134 1HG GLN 66 2HG GLN 66 15.064 7.296 7.296
135 2HG GLN 66 1HG GLN 66 13.725 8.080 8.080
136 1HE2 GLN 66 2HE2 GLN 66 12.228 5.501 5.501
137 2HE2 GLN 66 1HE2 GLN 66 13.136 6.832 6.832
138 H LEU 67 H LEU 67 12.706 11.064 11.064
139 HA LEU 67 HA LEU 67 14.453 11.667 11.667
140 1HB LEU 67 2HB LEU 67 12.340 12.139 12.139
141 2HB LEU 67 1HB LEU 67 12.067 10.757 10.757
142 HG LEU 67 HG LEU 67 11.160 12.428 12.428
143 1HD1 LEU 67 1HD1 LEU 67 10.818 14.085 14.085
144 2HD1 LEU 67 3HD1 LEU 67 10.077 14.439 14.439
145 3HD1 LEU 67 2HD1 LEU 67 11.809 14.562 14.562
146 1HD2 LEU 67 1HD2 LEU 67 9.632 11.862 11.862
147 2HD2 LEU 67 3HD2 LEU 67 9.743 10.771 10.771
148 3HD2 LEU 67 2HD2 LEU 67 8.873 12.281 12.281
149 H LEU 68 H LEU 68 13.009 13.428 13.428
150 HA LEU 68 HA LEU 68 13.608 15.993 15.993
151 1HB LEU 68 2HB LEU 68 11.970 15.850 15.850
152 2HB LEU 68 1HB LEU 68 13.084 14.938 14.938
153 HG LEU 68 HG LEU 68 14.557 16.778 16.778
154 1HD1 LEU 68 2HD1 LEU 68 12.432 18.385 18.385
155 2HD1 LEU 68 1HD1 LEU 68 13.832 19.106 19.106
156 3HD1 LEU 68 3HD1 LEU 68 14.059 18.037 18.037
157 1HD2 LEU 68 3HD2 LEU 68 11.692 17.468 17.468
158 2HD2 LEU 68 2HD2 LEU 68 12.848 16.537 16.537
159 3HD2 LEU 68 1HD2 LEU 68 13.119 18.248 18.248
160 H PHE 69 H PHE 69 15.393 13.367 13.367
161 HA PHE 69 HA PHE 69 17.629 14.909 14.909
162 1HB PHE 69 2HB PHE 69 17.515 12.077 12.077
163 2HB PHE 69 1HB PHE 69 18.919 12.725 12.725
164 HD1 PHE 69 HD1 PHE 69 16.493 14.145 14.145
165 HD2 PHE 69 HD2 PHE 69 17.946 10.273 10.273
166 HE1 PHE 69 HE1 PHE 69 15.652 13.263 13.263
167 HE2 PHE 69 HE2 PHE 69 17.089 9.391 9.391
168 HZ PHE 69 HZ PHE 69 15.935 10.883 10.883
169 H ILE 70 H ILE 70 16.642 13.872 13.872
170 HA ILE 70 HA ILE 70 19.114 14.141 14.141
171 HB ILE 70 HB ILE 70 16.333 14.800 14.800
172 1HG1 ILE 70 2HG1 ILE 70 16.048 12.656 12.656
173 2HG1 ILE 70 1HG1 ILE 70 16.335 12.289 12.289
174 1HG2 ILE 70 1HG2 ILE 70 18.246 15.279 15.279
175 2HG2 ILE 70 3HG2 ILE 70 18.814 13.631 13.631
176 3HG2 ILE 70 2HG2 ILE 70 17.273 13.948 13.948
177 1HD1 ILE 70 3HD1 ILE 70 18.741 11.776 11.776
178 2HD1 ILE 70 2HD1 ILE 70 18.359 12.112 12.112
179 3HD1 ILE 70 1HD1 ILE 70 17.586 10.775 10.775
180 H HIS 71 H HIS 71 16.789 16.678 16.678
181 HA HIS 71 HA HIS 71 18.008 18.725 18.725
182 1HB HIS 71 2HB HIS 71 16.568 20.185 20.185
183 2HB HIS 71 1HB HIS 71 15.790 18.701 18.701
184 HD1 HIS 71 HD1 HIS 71 16.232 21.592 21.592
185 HD2 HIS 71 HD2 HIS 71 17.676 17.821 17.821
186 HE1 HIS 71 HE1 HIS 71 16.776 21.527 21.527
187 H PHE 72 H PHE 72 19.020 17.095 17.095
188 HA PHE 72 HA PHE 72 21.085 19.098 19.098
189 1HB PHE 72 2HB PHE 72 19.621 17.444 17.444
190 2HB PHE 72 1HB PHE 72 20.999 16.408 16.408
191 HD1 PHE 72 HD1 PHE 72 23.273 17.138 17.138
192 HD2 PHE 72 HD2 PHE 72 19.832 19.545 19.545
193 HE1 PHE 72 HE1 PHE 72 24.534 18.449 18.449
194 HE2 PHE 72 HE2 PHE 72 21.095 20.842 20.842
195 HZ PHE 72 HZ PHE 72 23.451 20.302 20.302
196 H ARG 73 H ARG 73 20.731 16.380 16.380
197 HA ARG 73 HA ARG 73 23.675 15.919 15.919
198 1HB ARG 73 2HB ARG 73 21.298 14.439 14.439
199 2HB ARG 73 1HB ARG 73 22.978 13.912 13.912
200 1HG ARG 73 2HG ARG 73 22.951 14.357 14.357
201 2HG ARG 73 1HG ARG 73 21.238 14.352 14.352
202 1HD ARG 73 2HD ARG 73 21.060 12.091 12.091
203 2HD ARG 73 1HD ARG 73 22.704 11.989 11.989
204 HE ARG 73 HE ARG 73 22.191 12.433 12.433
205 1HH1 ARG 73 2HH1 ARG 73 24.148 11.077 11.077
206 2HH1 ARG 73 1HH1 ARG 73 24.758 9.809 9.809
207 1HH2 ARG 73 1HH2 ARG 73 22.725 10.584 10.584
208 2HH2 ARG 73 2HH2 ARG 73 23.971 9.544 9.544
209 H ILE 74 H ILE 74 21.205 17.528 17.528
210 HA ILE 74 HA ILE 74 22.586 17.977 17.977
211 HB ILE 74 HB ILE 74 19.713 18.289 18.289
212 1HG1 ILE 74 2HG1 ILE 74 21.069 16.892 16.892
213 2HG1 ILE 74 1HG1 ILE 74 20.337 16.161 16.161
214 1HG2 ILE 74 2HG2 ILE 74 20.244 20.464 20.464
215 2HG2 ILE 74 1HG2 ILE 74 20.776 19.550 19.550
216 3HG2 ILE 74 3HG2 ILE 74 19.093 19.513 19.513
217 1HD1 ILE 74 2HD1 ILE 74 18.086 17.021 17.021
218 2HD1 ILE 74 1HD1 ILE 74 18.853 17.677 17.677
219 3HD1 ILE 74 3HD1 ILE 74 18.835 15.949 15.949
220 H GLY 75 H GLY 75 20.894 19.916 19.916
221 1HA GLY 75 2HA GLY 75 21.981 22.414 22.414
222 2HA GLY 75 1HA GLY 75 21.230 22.096 22.096
223 H CYS 76 H CYS 76 22.719 20.765 20.765
224 HA CYS 76 HA CYS 76 25.006 22.308 22.308
225 1HB CYS 76 2HB CYS 76 23.881 20.672 20.672
226 2HB CYS 76 1HB CYS 76 24.609 19.373 19.373
227 HG CYS 76 HG CYS 76 26.070 21.138 21.138
228 H ARG 77 H ARG 77 24.730 19.501 19.501
229 HA ARG 77 HA ARG 77 27.615 19.237 19.237
230 1HB ARG 77 2HB ARG 77 25.836 17.412 17.412
231 2HB ARG 77 1HB ARG 77 25.470 18.139 18.139
232 1HG ARG 77 2HG ARG 77 27.646 17.691 17.691
233 2HG ARG 77 1HG ARG 77 28.314 17.327 17.327
234 1HD ARG 77 2HD ARG 77 26.182 15.657 15.657
235 2HD ARG 77 1HD ARG 77 27.888 15.233 15.233
236 HE ARG 77 HE ARG 77 26.098 15.541 15.541
237 1HH1 ARG 77 2HH1 ARG 77 29.246 15.201 15.201
238 2HH1 ARG 77 1HH1 ARG 77 29.413 13.593 13.593
239 1HH2 ARG 77 1HH2 ARG 77 25.941 13.022 13.022
240 2HH2 ARG 77 2HH2 ARG 77 27.451 12.311 12.311
241 H HIS 78 H HIS 78 25.097 20.977 20.977
242 HA HIS 78 HA HIS 78 26.037 21.483 21.483
243 1HB HIS 78 2HB HIS 78 24.040 22.604 22.604
244 2HB HIS 78 1HB HIS 78 24.996 23.520 23.520
245 HD1 HIS 78 HD1 HIS 78 26.301 25.521 25.521
246 HD2 HIS 78 HD2 HIS 78 24.202 23.415 23.415
247 HE1 HIS 78 HE1 HIS 78 26.262 26.867 26.867
248 H SER 79 H SER 79 27.211 23.005 23.005
249 HA SER 79 HA SER 79 29.759 23.240 23.240
250 1HB SER 79 2HB SER 79 30.113 23.694 23.694
251 2HB SER 79 1HB SER 79 29.272 25.241 25.241
252 HG SER 79 HG SER 79 31.790 24.753 24.753
253 H ARG 80 H ARG 80 29.912 24.457 24.457
254 HA ARG 80 HA ARG 80 29.231 27.194 27.194
255 1HB ARG 80 2HB ARG 80 26.834 26.207 26.207
256 2HB ARG 80 1HB ARG 80 27.288 25.320 25.320
257 1HG ARG 80 2HG ARG 80 27.888 27.536 27.536
258 2HG ARG 80 1HG ARG 80 27.364 28.368 28.368
259 1HD ARG 80 2HD ARG 80 25.523 28.493 28.493
260 2HD ARG 80 1HD ARG 80 25.056 27.239 27.239
261 HE ARG 80 HE ARG 80 25.997 25.605 25.605
262 1HH1 ARG 80 1HH2 ARG 80 26.826 26.651 26.651
263 2HH1 ARG 80 2HH2 ARG 80 25.474 27.149 27.149
264 1HH2 ARG 80 2HH1 ARG 80 23.307 27.123 27.123
265 2HH2 ARG 80 1HH1 ARG 80 23.390 27.432 27.432
266 H ILE 81 H ILE 81 31.510 26.455 26.455
267 HA ILE 81 HA ILE 81 31.687 25.727 25.727
268 HB ILE 81 HB ILE 81 33.967 24.736 24.736
269 1HG1 ILE 81 2HG1 ILE 81 32.994 25.067 25.067
270 2HG1 ILE 81 1HG1 ILE 81 34.307 25.969 25.969
271 1HG2 ILE 81 1HG2 ILE 81 31.982 23.276 23.276
272 2HG2 ILE 81 3HG2 ILE 81 31.568 23.455 23.455
273 3HG2 ILE 81 2HG2 ILE 81 33.035 22.614 22.614
274 1HD1 ILE 81 1HD1 ILE 81 35.551 23.829 23.829
275 2HD1 ILE 81 3HD1 ILE 81 34.257 22.944 22.944
276 3HD1 ILE 81 2HD1 ILE 81 35.207 24.103 24.103
277 H GLY 82 H GLY 82 33.232 26.911 26.911
278 1HA GLY 82 2HA GLY 82 34.649 28.727 28.727
279 2HA GLY 82 1HA GLY 82 35.016 28.851 28.851
280 1HN NH2 83 1HT GLY 82 32.893 29.727 29.727
281 2HN NH2 83 2HT GLY 82 32.176 31.085 31.085
Start of MODEL 6
1 1H ACE 50 1HA ACE 50 -7.144 -0.723 -0.723
2 2H ACE 50 2HA ACE 50 -7.657 -0.206 -0.206
3 3H ACE 50 3HA ACE 50 -6.844 0.932 0.932
4 H TYR 50 H TYR 50 -5.671 -2.284 -2.284
5 HA TYR 50 HA TYR 50 -3.541 -3.110 -3.110
6 1HB TYR 50 2HB TYR 50 -4.351 -1.877 -1.877
7 2HB TYR 50 1HB TYR 50 -3.070 -3.060 -3.060
8 HD1 TYR 50 HD1 TYR 50 -3.654 -5.348 -5.348
9 HD2 TYR 50 HD2 TYR 50 -6.655 -2.593 -2.593
10 HE1 TYR 50 HE1 TYR 50 -5.296 -7.150 -7.150
11 HE2 TYR 50 HE2 TYR 50 -8.296 -4.420 -4.420
12 HH TYR 50 HH TYR 50 -7.419 -7.711 -7.711
13 H GLY 51 H GLY 51 -3.418 -0.435 -0.435
14 1HA GLY 51 2HA GLY 51 -1.756 1.188 1.188
15 2HA GLY 51 1HA GLY 51 -0.626 0.091 0.091
16 H ASP 52 H ASP 52 -3.211 0.991 0.991
17 HA ASP 52 HA ASP 52 -1.886 2.010 2.010
18 1HB ASP 52 2HB ASP 52 -4.291 1.641 1.641
19 2HB ASP 52 1HB ASP 52 -4.569 2.924 2.924
20 H THR 53 H THR 53 -3.010 4.052 4.052
21 HA THR 53 HA THR 53 -2.073 6.467 6.467
22 HB THR 53 HB THR 53 -2.207 5.872 5.872
23 HG1 THR 53 HG1 THR 53 -4.576 6.465 6.465
24 1HG2 THR 53 1HG2 THR 53 -1.804 8.270 8.270
25 2HG2 THR 53 3HG2 THR 53 -3.336 8.157 8.157
26 3HG2 THR 53 2HG2 THR 53 -3.288 8.119 8.119
27 H TRP 54 H TRP 54 -0.355 4.040 4.040
28 HA TRP 54 HA TRP 54 1.974 5.837 5.837
29 1HB TRP 54 2HB TRP 54 1.316 3.081 3.081
30 2HB TRP 54 1HB TRP 54 3.018 3.441 3.441
31 HD1 TRP 54 HD1 TRP 54 0.161 4.312 4.312
32 HE1 TRP 54 HE1 TRP 54 0.927 5.892 5.892
33 HE3 TRP 54 HE3 TRP 54 4.683 5.375 5.375
34 HZ2 TRP 54 HZ2 TRP 54 3.160 7.388 7.388
35 HZ3 TRP 54 HZ3 TRP 54 6.165 6.938 6.938
36 HH2 TRP 54 HH2 TRP 54 5.394 7.943 7.943
37 H ALA 55 H ALA 55 1.317 2.736 2.736
38 HA ALA 55 HA ALA 55 3.759 2.650 2.650
39 1HB ALA 55 2HB ALA 55 2.255 0.698 0.698
40 2HB ALA 55 1HB ALA 55 1.042 1.493 1.493
41 3HB ALA 55 3HB ALA 55 2.577 1.008 1.008
42 H GLY 56 H GLY 56 0.539 3.675 3.675
43 1HA GLY 56 2HA GLY 56 1.055 4.511 4.511
44 2HA GLY 56 1HA GLY 56 -0.230 5.161 5.161
45 H VAL 57 H VAL 57 1.446 6.310 6.310
46 HA VAL 57 HA VAL 57 2.303 8.681 8.681
47 HB VAL 57 HB VAL 57 2.132 8.117 8.117
48 1HG1 VAL 57 3HG1 VAL 57 2.578 10.767 10.767
49 2HG1 VAL 57 2HG1 VAL 57 2.379 10.558 10.558
50 3HG1 VAL 57 1HG1 VAL 57 3.792 9.907 9.907
51 1HG2 VAL 57 2HG2 VAL 57 -0.067 8.161 8.161
52 2HG2 VAL 57 1HG2 VAL 57 0.080 9.533 9.533
53 3HG2 VAL 57 3HG2 VAL 57 0.319 9.745 9.745
54 H GLU 58 H GLU 58 3.786 6.241 6.241
55 HA GLU 58 HA GLU 58 6.361 7.543 7.543
56 1HB GLU 58 2HB GLU 58 5.338 4.676 4.676
57 2HB GLU 58 1HB GLU 58 7.064 4.934 4.934
58 1HG GLU 58 2HG GLU 58 5.247 6.456 6.456
59 2HG GLU 58 1HG GLU 58 5.921 4.887 4.887
60 H ALA 59 H ALA 59 4.526 5.652 5.652
61 HA ALA 59 HA ALA 59 6.586 5.076 5.076
62 1HB ALA 59 3HB ALA 59 4.515 3.722 3.722
63 2HB ALA 59 2HB ALA 59 3.550 5.116 5.116
64 3HB ALA 59 1HB ALA 59 4.691 4.420 4.420
65 H ILE 60 H ILE 60 4.222 7.681 7.681
66 HA ILE 60 HA ILE 60 5.027 8.787 8.787
67 HB ILE 60 HB ILE 60 3.609 10.786 10.786
68 1HG1 ILE 60 2HG1 ILE 60 2.240 9.287 9.287
69 2HG1 ILE 60 1HG1 ILE 60 3.778 9.967 9.967
70 1HG2 ILE 60 2HG2 ILE 60 2.691 8.959 8.959
71 2HG2 ILE 60 1HG2 ILE 60 2.257 8.054 8.054
72 3HG2 ILE 60 3HG2 ILE 60 1.449 9.572 9.572
73 1HD1 ILE 60 1HD1 ILE 60 1.490 11.519 11.519
74 2HD1 ILE 60 3HD1 ILE 60 2.001 11.576 11.576
75 3HD1 ILE 60 2HD1 ILE 60 3.059 12.194 12.194
76 H ILE 61 H ILE 61 5.665 9.171 9.171
77 HA ILE 61 HA ILE 61 7.119 11.578 11.578
78 HB ILE 61 HB ILE 61 6.377 9.841 9.841
79 1HG1 ILE 61 2HG1 ILE 61 7.152 12.743 12.743
80 2HG1 ILE 61 1HG1 ILE 61 5.540 12.069 12.069
81 1HG2 ILE 61 2HG2 ILE 61 9.213 10.792 10.792
82 2HG2 ILE 61 1HG2 ILE 61 8.198 10.105 10.105
83 3HG2 ILE 61 3HG2 ILE 61 8.643 9.127 9.127
84 1HD1 ILE 61 1HD1 ILE 61 5.856 11.268 11.268
85 2HD1 ILE 61 3HD1 ILE 61 7.462 11.980 11.980
86 3HD1 ILE 61 2HD1 ILE 61 6.053 13.006 13.006
87 H ARG 62 H ARG 62 7.896 8.202 8.202
88 HA ARG 62 HA ARG 62 10.690 8.243 8.243
89 1HB ARG 62 2HB ARG 62 8.760 6.450 6.450
90 2HB ARG 62 1HB ARG 62 10.450 6.225 6.225
91 1HG ARG 62 2HG ARG 62 9.513 6.289 6.289
92 2HG ARG 62 1HG ARG 62 9.423 4.813 4.813
93 1HD ARG 62 2HD ARG 62 11.919 5.050 5.050
94 2HD ARG 62 1HD ARG 62 11.905 6.468 6.468
95 HE ARG 62 HE ARG 62 10.618 4.400 4.400
96 1HH1 ARG 62 2HH1 ARG 62 12.820 2.939 2.939
97 2HH1 ARG 62 1HH1 ARG 62 14.113 2.957 2.957
98 1HH2 ARG 62 1HH2 ARG 62 12.539 5.419 5.419
99 2HH2 ARG 62 2HH2 ARG 62 13.943 4.416 4.416
100 H ILE 63 H ILE 63 8.993 8.260 8.260
101 HA ILE 63 HA ILE 63 11.416 8.963 8.963
102 HB ILE 63 HB ILE 63 9.612 9.170 9.170
103 1HG1 ILE 63 2HG1 ILE 63 7.645 7.617 7.617
104 2HG1 ILE 63 1HG1 ILE 63 7.951 7.695 7.695
105 1HG2 ILE 63 3HG2 ILE 63 11.275 7.379 7.379
106 2HG2 ILE 63 2HG2 ILE 63 10.277 6.542 6.542
107 3HG2 ILE 63 1HG2 ILE 63 9.731 6.700 6.700
108 1HD1 ILE 63 3HD1 ILE 63 7.292 10.068 10.068
109 2HD1 ILE 63 2HD1 ILE 63 6.205 9.276 9.276
110 3HD1 ILE 63 1HD1 ILE 63 7.579 10.155 10.155
111 H LEU 64 H LEU 64 8.775 10.908 10.908
112 HA LEU 64 HA LEU 64 9.441 13.135 13.135
113 1HB LEU 64 2HB LEU 64 7.184 12.805 12.805
114 2HB LEU 64 1HB LEU 64 7.890 12.625 12.625
115 HG LEU 64 HG LEU 64 8.596 14.869 14.869
116 1HD1 LEU 64 2HD1 LEU 64 7.256 15.070 15.070
117 2HD1 LEU 64 1HD1 LEU 64 7.868 16.450 16.450
118 3HD1 LEU 64 3HD1 LEU 64 8.981 15.240 15.240
119 1HD2 LEU 64 1HD2 LEU 64 6.308 14.336 14.336
120 2HD2 LEU 64 3HD2 LEU 64 6.304 15.932 15.932
121 3HD2 LEU 64 2HD2 LEU 64 5.665 14.559 14.559
122 H GLN 65 H GLN 65 10.635 11.766 11.766
123 HA GLN 65 HA GLN 65 12.176 14.251 14.251
124 1HB GLN 65 2HB GLN 65 11.651 11.652 11.652
125 2HB GLN 65 1HB GLN 65 13.097 12.554 12.554
126 1HG GLN 65 2HG GLN 65 11.002 13.143 13.143
127 2HG GLN 65 1HG GLN 65 11.868 14.493 14.493
128 1HE2 GLN 65 2HE2 GLN 65 8.177 13.628 13.628
129 2HE2 GLN 65 1HE2 GLN 65 9.036 12.370 12.370
130 H GLN 66 H GLN 66 12.732 10.815 10.815
131 HA GLN 66 HA GLN 66 15.524 11.074 11.074
132 1HB GLN 66 2HB GLN 66 13.434 9.126 9.126
133 2HB GLN 66 1HB GLN 66 15.144 8.857 8.857
134 1HG GLN 66 2HG GLN 66 15.540 8.811 8.811
135 2HG GLN 66 1HG GLN 66 13.851 9.163 9.163
136 1HE2 GLN 66 2HE2 GLN 66 12.917 5.800 5.800
137 2HE2 GLN 66 1HE2 GLN 66 12.484 7.411 7.411
138 H LEU 67 H LEU 67 12.918 11.571 11.571
139 HA LEU 67 HA LEU 67 14.907 11.881 11.881
140 1HB LEU 67 2HB LEU 67 11.942 12.480 12.480
141 2HB LEU 67 1HB LEU 67 12.981 12.410 12.410
142 HG LEU 67 HG LEU 67 12.533 10.060 10.060
143 1HD1 LEU 67 1HD1 LEU 67 10.503 10.634 10.634
144 2HD1 LEU 67 3HD1 LEU 67 11.466 10.564 10.564
145 3HD1 LEU 67 2HD1 LEU 67 11.184 9.104 9.104
146 1HD2 LEU 67 2HD2 LEU 67 13.941 10.164 10.164
147 2HD2 LEU 67 1HD2 LEU 67 14.749 9.953 9.953
148 3HD2 LEU 67 3HD2 LEU 67 13.679 8.715 8.715
149 H LEU 68 H LEU 68 13.124 13.959 13.959
150 HA LEU 68 HA LEU 68 13.653 16.384 16.384
151 1HB LEU 68 2HB LEU 68 11.858 16.321 16.321
152 2HB LEU 68 1HB LEU 68 12.939 15.635 15.635
153 HG LEU 68 HG LEU 68 14.193 17.610 17.610
154 1HD1 LEU 68 3HD1 LEU 68 12.119 18.843 18.843
155 2HD1 LEU 68 2HD1 LEU 68 13.330 19.783 19.783
156 3HD1 LEU 68 1HD1 LEU 68 13.829 18.623 18.623
157 1HD2 LEU 68 1HD2 LEU 68 12.272 17.335 17.335
158 2HD2 LEU 68 3HD2 LEU 68 12.423 19.039 19.039
159 3HD2 LEU 68 2HD2 LEU 68 11.183 18.065 18.065
160 H PHE 69 H PHE 69 15.417 14.137 14.137
161 HA PHE 69 HA PHE 69 17.476 16.025 16.025
162 1HB PHE 69 2HB PHE 69 17.519 12.982 12.982
163 2HB PHE 69 1HB PHE 69 18.832 13.874 13.874
164 HD1 PHE 69 HD1 PHE 69 16.109 15.581 15.581
165 HD2 PHE 69 HD2 PHE 69 17.932 11.728 11.728
166 HE1 PHE 69 HE1 PHE 69 15.110 15.186 15.186
167 HE2 PHE 69 HE2 PHE 69 16.934 11.340 11.340
168 HZ PHE 69 HZ PHE 69 15.517 13.066 13.066
169 H ILE 70 H ILE 70 17.071 13.724 13.724
170 HA ILE 70 HA ILE 70 19.535 13.949 13.949
171 HB ILE 70 HB ILE 70 16.882 13.719 13.719
172 1HG1 ILE 70 2HG1 ILE 70 16.691 12.265 12.265
173 2HG1 ILE 70 1HG1 ILE 70 17.015 11.239 11.239
174 1HG2 ILE 70 1HG2 ILE 70 19.613 12.405 12.405
175 2HG2 ILE 70 3HG2 ILE 70 18.189 12.175 12.175
176 3HG2 ILE 70 2HG2 ILE 70 18.965 13.744 13.744
177 1HD1 ILE 70 3HD1 ILE 70 19.412 11.096 11.096
178 2HD1 ILE 70 2HD1 ILE 70 18.935 12.105 12.105
179 3HD1 ILE 70 1HD1 ILE 70 18.222 10.530 10.530
180 H HIS 71 H HIS 71 16.770 16.079 16.079
181 HA HIS 71 HA HIS 71 17.676 17.692 17.692
182 1HB HIS 71 2HB HIS 71 15.531 18.323 18.323
183 2HB HIS 71 1HB HIS 71 15.898 18.125 18.125
184 HD1 HIS 71 HD1 HIS 71 15.506 20.764 20.764
185 HD2 HIS 71 HD2 HIS 71 17.663 20.117 20.117
186 HE1 HIS 71 HE1 HIS 71 16.255 22.968 22.968
187 H PHE 72 H PHE 72 18.536 17.786 17.786
188 HA PHE 72 HA PHE 72 20.193 20.135 20.135
189 1HB PHE 72 2HB PHE 72 19.226 19.166 19.166
190 2HB PHE 72 1HB PHE 72 20.321 17.813 17.813
191 HD1 PHE 72 HD2 PHE 72 20.359 21.561 21.561
192 HD2 PHE 72 HD1 PHE 72 22.518 17.930 17.930
193 HE1 PHE 72 HE2 PHE 72 22.180 22.808 22.808
194 HE2 PHE 72 HE1 PHE 72 24.327 19.178 19.178
195 HZ PHE 72 HZ PHE 72 24.161 21.621 21.621
196 H ARG 73 H ARG 73 20.687 16.912 16.912
197 HA ARG 73 HA ARG 73 23.613 16.995 16.995
198 1HB ARG 73 2HB ARG 73 21.675 14.901 14.901
199 2HB ARG 73 1HB ARG 73 23.327 14.614 14.614
200 1HG ARG 73 2HG ARG 73 22.342 15.741 15.741
201 2HG ARG 73 1HG ARG 73 20.856 15.252 15.252
202 1HD ARG 73 2HD ARG 73 23.177 13.357 13.357
203 2HD ARG 73 1HD ARG 73 21.610 13.374 13.374
204 HE ARG 73 HE ARG 73 20.600 12.608 12.608
205 1HH1 ARG 73 2HH1 ARG 73 22.472 13.190 13.190
206 2HH1 ARG 73 1HH1 ARG 73 23.372 11.732 11.732
207 1HH2 ARG 73 1HH2 ARG 73 22.326 10.453 10.453
208 2HH2 ARG 73 2HH2 ARG 73 23.288 10.097 10.097
209 H ILE 74 H ILE 74 20.977 16.923 16.923
210 HA ILE 74 HA ILE 74 22.385 17.022 17.022
211 HB ILE 74 HB ILE 74 19.587 17.687 17.687
212 1HG1 ILE 74 2HG1 ILE 74 20.567 15.756 15.756
213 2HG1 ILE 74 1HG1 ILE 74 20.325 15.368 15.368
214 1HG2 ILE 74 1HG2 ILE 74 20.445 18.235 18.235
215 2HG2 ILE 74 3HG2 ILE 74 18.799 18.330 18.330
216 3HG2 ILE 74 2HG2 ILE 74 20.010 19.465 19.465
217 1HD1 ILE 74 3HD1 ILE 74 17.897 15.906 15.906
218 2HD1 ILE 74 2HD1 ILE 74 18.124 16.301 16.301
219 3HD1 ILE 74 1HD1 ILE 74 18.383 14.666 14.666
220 H GLY 75 H GLY 75 21.014 19.631 19.631
221 1HA GLY 75 2HA GLY 75 22.056 21.795 21.795
222 2HA GLY 75 1HA GLY 75 21.584 21.902 21.902
223 H CYS 76 H CYS 76 23.313 20.472 20.472
224 HA CYS 76 HA CYS 76 25.679 22.043 22.043
225 1HB CYS 76 2HB CYS 76 24.801 20.833 20.833
226 2HB CYS 76 1HB CYS 76 25.152 19.308 19.308
227 HG CYS 76 HG CYS 76 27.553 19.491 19.491
228 H ARG 77 H ARG 77 25.086 18.957 18.957
229 HA ARG 77 HA ARG 77 27.889 18.558 18.558
230 1HB ARG 77 2HB ARG 77 26.152 16.768 16.768
231 2HB ARG 77 1HB ARG 77 25.456 17.008 17.008
232 1HG ARG 77 2HG ARG 77 27.495 16.245 16.245
233 2HG ARG 77 1HG ARG 77 28.338 16.160 16.160
234 1HD ARG 77 2HD ARG 77 26.637 14.473 14.473
235 2HD ARG 77 1HD ARG 77 25.872 14.513 14.513
236 HE ARG 77 HE ARG 77 28.756 13.875 13.875
237 1HH1 ARG 77 1HH2 ARG 77 28.077 12.808 12.808
238 2HH1 ARG 77 2HH2 ARG 77 27.354 11.260 11.260
239 1HH2 ARG 77 2HH1 ARG 77 26.686 11.961 11.961
240 2HH2 ARG 77 1HH1 ARG 77 26.517 10.752 10.752
241 H HIS 78 H HIS 78 25.008 19.774 19.774
242 HA HIS 78 HA HIS 78 25.328 19.541 19.541
243 1HB HIS 78 2HB HIS 78 24.141 21.554 21.554
244 2HB HIS 78 1HB HIS 78 24.896 22.384 22.384
245 HD1 HIS 78 HD1 HIS 78 21.781 21.864 21.864
246 HD2 HIS 78 HD2 HIS 78 24.233 19.995 19.995
247 HE1 HIS 78 HE1 HIS 78 20.371 20.981 20.981
248 H SER 79 H SER 79 27.279 21.820 21.820
249 HA SER 79 HA SER 79 29.201 23.032 23.032
250 1HB SER 79 2HB SER 79 29.578 20.513 20.513
251 2HB SER 79 1HB SER 79 30.858 21.663 21.663
252 HG SER 79 HG SER 79 29.344 19.966 19.966
253 H ARG 80 H ARG 80 27.017 23.908 23.908
254 HA ARG 80 HA ARG 80 26.352 25.240 25.240
255 1HB ARG 80 2HB ARG 80 29.343 25.635 25.635
256 2HB ARG 80 1HB ARG 80 28.092 26.652 26.652
257 1HG ARG 80 2HG ARG 80 28.798 27.852 27.852
258 2HG ARG 80 1HG ARG 80 27.343 27.070 27.070
259 1HD ARG 80 2HD ARG 80 28.541 25.485 25.485
260 2HD ARG 80 1HD ARG 80 30.045 25.736 25.736
261 HE ARG 80 HE ARG 80 29.203 27.191 27.191
262 1HH1 ARG 80 2HH1 ARG 80 31.345 27.137 27.137
263 2HH1 ARG 80 1HH1 ARG 80 31.890 28.775 28.775
264 1HH2 ARG 80 1HH2 ARG 80 29.469 29.530 29.530
265 2HH2 ARG 80 2HH2 ARG 80 30.788 30.161 30.161
266 H ILE 81 H ILE 81 25.773 22.977 22.977
267 HA ILE 81 HA ILE 81 27.403 22.599 22.599
268 HB ILE 81 HB ILE 81 24.739 21.278 21.278
269 1HG1 ILE 81 2HG1 ILE 81 27.636 20.374 20.374
270 2HG1 ILE 81 1HG1 ILE 81 26.493 20.821 20.821
271 1HG2 ILE 81 1HG2 ILE 81 25.301 21.146 21.146
272 2HG2 ILE 81 3HG2 ILE 81 26.872 20.464 20.464
273 3HG2 ILE 81 2HG2 ILE 81 25.404 19.570 19.570
274 1HD1 ILE 81 1HD1 ILE 81 25.033 18.892 18.892
275 2HD1 ILE 81 3HD1 ILE 81 26.203 18.395 18.395
276 3HD1 ILE 81 2HD1 ILE 81 26.640 18.382 18.382
277 H GLY 82 H GLY 82 26.850 23.468 23.468
278 1HA GLY 82 2HA GLY 82 24.257 24.276 24.276
279 2HA GLY 82 1HA GLY 82 25.170 25.688 25.688
280 1HN NH2 83 1HT GLY 82 24.860 25.976 25.976
281 2HN NH2 83 2HT GLY 82 26.180 25.442 25.442
Start of MODEL 7
1 1H ACE 50 1HA ACE 50 -5.836 -4.587 -4.587
2 2H ACE 50 2HA ACE 50 -4.457 -4.704 -4.704
3 3H ACE 50 3HA ACE 50 -5.473 -3.258 -3.258
4 H TYR 50 H TYR 50 -2.529 -3.901 -3.901
5 HA TYR 50 HA TYR 50 -2.458 -2.595 -2.595
6 1HB TYR 50 2HB TYR 50 -0.081 -3.492 -3.492
7 2HB TYR 50 1HB TYR 50 -1.285 -4.757 -4.757
8 HD1 TYR 50 HD2 TYR 50 1.356 -2.905 -2.905
9 HD2 TYR 50 HD1 TYR 50 -1.567 -5.991 -5.991
10 HE1 TYR 50 HE2 TYR 50 2.377 -3.663 -3.663
11 HE2 TYR 50 HE1 TYR 50 -0.538 -6.736 -6.736
12 HH TYR 50 HH TYR 50 1.690 -6.606 -6.606
13 H GLY 51 H GLY 51 -1.474 -2.210 -2.210
14 1HA GLY 51 2HA GLY 51 -0.078 0.358 0.358
15 2HA GLY 51 1HA GLY 51 0.276 -0.631 -0.631
16 H ASP 52 H ASP 52 -1.409 2.063 2.063
17 HA ASP 52 HA ASP 52 -2.983 2.056 2.056
18 1HB ASP 52 2HB ASP 52 -4.441 1.426 1.426
19 2HB ASP 52 1HB ASP 52 -4.046 2.974 2.974
20 H THR 53 H THR 53 -3.739 4.750 4.750
21 HA THR 53 HA THR 53 -2.482 6.616 6.616
22 HB THR 53 HB THR 53 -4.323 7.153 7.153
23 HG1 THR 53 HG1 THR 53 -2.517 8.847 8.847
24 1HG2 THR 53 2HG2 THR 53 -3.455 5.812 5.812
25 2HG2 THR 53 1HG2 THR 53 -2.169 6.992 6.992
26 3HG2 THR 53 3HG2 THR 53 -3.843 7.468 7.468
27 H TRP 54 H TRP 54 -1.087 5.209 5.209
28 HA TRP 54 HA TRP 54 1.239 6.938 6.938
29 1HB TRP 54 2HB TRP 54 2.198 5.567 5.567
30 2HB TRP 54 1HB TRP 54 0.497 5.705 5.705
31 HD1 TRP 54 HD1 TRP 54 -0.891 3.385 3.385
32 HE1 TRP 54 HE1 TRP 54 -0.241 0.948 0.948
33 HE3 TRP 54 HE3 TRP 54 3.817 4.011 4.011
34 HZ2 TRP 54 HZ2 TRP 54 1.929 -0.500 -0.500
35 HZ3 TRP 54 HZ3 TRP 54 5.209 1.996 1.996
36 HH2 TRP 54 HH2 TRP 54 4.255 -0.263 -0.263
37 H ALA 55 H ALA 55 0.672 3.634 3.634
38 HA ALA 55 HA ALA 55 3.388 3.262 3.262
39 1HB ALA 55 2HB ALA 55 0.834 1.953 1.953
40 2HB ALA 55 1HB ALA 55 2.470 1.370 1.370
41 3HB ALA 55 3HB ALA 55 1.790 1.338 1.338
42 H GLY 56 H GLY 56 0.483 4.421 4.421
43 1HA GLY 56 2HA GLY 56 1.381 4.836 4.836
44 2HA GLY 56 1HA GLY 56 0.054 5.718 5.718
45 H VAL 57 H VAL 57 1.334 7.049 7.049
46 HA VAL 57 HA VAL 57 2.674 9.114 9.114
47 HB VAL 57 HB VAL 57 1.217 9.417 9.417
48 1HG1 VAL 57 2HG1 VAL 57 2.526 7.903 7.903
49 2HG1 VAL 57 1HG1 VAL 57 3.930 8.939 8.939
50 3HG1 VAL 57 3HG1 VAL 57 2.478 9.523 9.523
51 1HG2 VAL 57 1HG2 VAL 57 3.836 10.946 10.946
52 2HG2 VAL 57 3HG2 VAL 57 2.323 11.308 11.308
53 3HG2 VAL 57 2HG2 VAL 57 2.458 11.506 11.506
54 H GLU 58 H GLU 58 3.703 6.606 6.606
55 HA GLU 58 HA GLU 58 6.443 7.536 7.536
56 1HB GLU 58 2HB GLU 58 5.332 5.936 5.936
57 2HB GLU 58 1HB GLU 58 5.180 4.745 4.745
58 1HG GLU 58 2HG GLU 58 7.776 5.733 5.733
59 2HG GLU 58 1HG GLU 58 6.967 4.220 4.220
60 H ALA 59 H ALA 59 4.556 5.842 5.842
61 HA ALA 59 HA ALA 59 6.712 4.758 4.758
62 1HB ALA 59 3HB ALA 59 3.701 4.979 4.979
63 2HB ALA 59 2HB ALA 59 4.822 4.058 4.058
64 3HB ALA 59 1HB ALA 59 4.521 3.580 3.580
65 H ILE 60 H ILE 60 4.375 7.433 7.433
66 HA ILE 60 HA ILE 60 5.512 8.232 8.232
67 HB ILE 60 HB ILE 60 4.260 10.420 10.420
68 1HG1 ILE 60 2HG1 ILE 60 2.774 9.280 9.280
69 2HG1 ILE 60 1HG1 ILE 60 4.335 9.975 9.975
70 1HG2 ILE 60 2HG2 ILE 60 2.639 7.860 7.860
71 2HG2 ILE 60 1HG2 ILE 60 1.986 9.391 9.391
72 3HG2 ILE 60 3HG2 ILE 60 3.163 8.535 8.535
73 1HD1 ILE 60 2HD1 ILE 60 3.665 12.082 12.082
74 2HD1 ILE 60 1HD1 ILE 60 2.076 11.375 11.375
75 3HD1 ILE 60 3HD1 ILE 60 2.614 11.711 11.711
76 H ILE 61 H ILE 61 6.028 8.794 8.794
77 HA ILE 61 HA ILE 61 7.622 11.041 11.041
78 HB ILE 61 HB ILE 61 7.140 9.030 9.030
79 1HG1 ILE 61 2HG1 ILE 61 7.315 12.083 12.083
80 2HG1 ILE 61 1HG1 ILE 61 5.851 11.186 11.186
81 1HG2 ILE 61 1HG2 ILE 61 9.654 10.601 10.601
82 2HG2 ILE 61 3HG2 ILE 61 8.792 9.696 9.696
83 3HG2 ILE 61 2HG2 ILE 61 9.435 8.852 8.852
84 1HD1 ILE 61 1HD1 ILE 61 5.975 10.109 10.109
85 2HD1 ILE 61 3HD1 ILE 61 7.423 11.034 11.034
86 3HD1 ILE 61 2HD1 ILE 61 5.896 11.857 11.857
87 H ARG 62 H ARG 62 8.087 7.729 7.729
88 HA ARG 62 HA ARG 62 10.966 7.675 7.675
89 1HB ARG 62 2HB ARG 62 8.983 5.750 5.750
90 2HB ARG 62 1HB ARG 62 9.458 5.660 5.660
91 1HG ARG 62 2HG ARG 62 10.721 4.038 4.038
92 2HG ARG 62 1HG ARG 62 11.827 5.283 5.283
93 1HD ARG 62 2HD ARG 62 11.885 6.339 6.339
94 2HD ARG 62 1HD ARG 62 10.513 5.395 5.395
95 HE ARG 62 HE ARG 62 13.290 4.504 4.504
96 1HH1 ARG 62 1HH2 ARG 62 11.786 2.506 2.506
97 2HH1 ARG 62 2HH2 ARG 62 11.235 1.392 1.392
98 1HH2 ARG 62 2HH1 ARG 62 11.817 3.700 3.700
99 2HH2 ARG 62 1HH1 ARG 62 11.246 2.107 2.107
100 H ILE 63 H ILE 63 8.929 8.425 8.425
101 HA ILE 63 HA ILE 63 11.421 8.350 8.350
102 HB ILE 63 HB ILE 63 9.579 8.910 8.910
103 1HG1 ILE 63 2HG1 ILE 63 7.450 7.606 7.606
104 2HG1 ILE 63 1HG1 ILE 63 7.859 7.564 7.564
105 1HG2 ILE 63 1HG2 ILE 63 9.936 6.148 6.148
106 2HG2 ILE 63 3HG2 ILE 63 9.342 6.463 6.463
107 3HG2 ILE 63 2HG2 ILE 63 10.983 6.895 6.895
108 1HD1 ILE 63 2HD1 ILE 63 7.399 10.073 10.073
109 2HD1 ILE 63 1HD1 ILE 63 6.300 9.400 9.400
110 3HD1 ILE 63 3HD1 ILE 63 7.821 10.083 10.083
111 H LEU 64 H LEU 64 9.220 10.483 10.483
112 HA LEU 64 HA LEU 64 9.845 12.837 12.837
113 1HB LEU 64 2HB LEU 64 7.647 12.366 12.366
114 2HB LEU 64 1HB LEU 64 8.371 12.106 12.106
115 HG LEU 64 HG LEU 64 9.038 14.383 14.383
116 1HD1 LEU 64 3HD1 LEU 64 7.564 14.696 14.696
117 2HD1 LEU 64 2HD1 LEU 64 8.151 16.038 16.038
118 3HD1 LEU 64 1HD1 LEU 64 9.289 14.914 14.914
119 1HD2 LEU 64 3HD2 LEU 64 6.779 13.713 13.713
120 2HD2 LEU 64 2HD2 LEU 64 6.702 15.346 15.346
121 3HD2 LEU 64 1HD2 LEU 64 6.066 14.016 14.016
122 H GLN 65 H GLN 65 10.724 11.609 11.609
123 HA GLN 65 HA GLN 65 12.402 13.933 13.933
124 1HB GLN 65 2HB GLN 65 11.836 11.288 11.288
125 2HB GLN 65 1HB GLN 65 13.317 12.090 12.090
126 1HG GLN 65 2HG GLN 65 11.292 12.747 12.747
127 2HG GLN 65 1HG GLN 65 12.023 14.119 14.119
128 1HE2 GLN 65 2HE2 GLN 65 8.439 12.849 12.849
129 2HE2 GLN 65 1HE2 GLN 65 9.474 11.663 11.663
130 H GLN 66 H GLN 66 12.755 10.767 10.767
131 HA GLN 66 HA GLN 66 15.621 10.782 10.782
132 1HB GLN 66 2HB GLN 66 13.295 9.252 9.252
133 2HB GLN 66 1HB GLN 66 14.897 8.938 8.938
134 1HG GLN 66 2HG GLN 66 14.228 7.399 7.399
135 2HG GLN 66 1HG GLN 66 15.714 8.274 8.274
136 1HE2 GLN 66 2HE2 GLN 66 12.459 9.570 9.570
137 2HE2 GLN 66 1HE2 GLN 66 12.231 9.104 9.104
138 H LEU 67 H LEU 67 13.051 11.481 11.481
139 HA LEU 67 HA LEU 67 15.082 12.345 12.345
140 1HB LEU 67 2HB LEU 67 13.171 12.985 12.985
141 2HB LEU 67 1HB LEU 67 12.666 11.559 11.559
142 HG LEU 67 HG LEU 67 11.605 13.191 13.191
143 1HD1 LEU 67 2HD1 LEU 67 12.548 15.380 15.380
144 2HD1 LEU 67 1HD1 LEU 67 11.735 15.053 15.053
145 3HD1 LEU 67 3HD1 LEU 67 10.806 15.349 15.349
146 1HD2 LEU 67 2HD2 LEU 67 10.264 11.740 11.740
147 2HD2 LEU 67 1HD2 LEU 67 9.495 13.302 13.302
148 3HD2 LEU 67 3HD2 LEU 67 10.425 12.943 12.943
149 H LEU 68 H LEU 68 13.401 13.935 13.935
150 HA LEU 68 HA LEU 68 14.060 16.583 16.583
151 1HB LEU 68 2HB LEU 68 12.225 16.226 16.226
152 2HB LEU 68 1HB LEU 68 13.290 15.322 15.322
153 HG LEU 68 HG LEU 68 14.622 17.186 17.186
154 1HD1 LEU 68 1HD1 LEU 68 12.630 18.817 18.817
155 2HD1 LEU 68 3HD1 LEU 68 13.868 19.548 19.548
156 3HD1 LEU 68 2HD1 LEU 68 14.333 18.577 18.577
157 1HD2 LEU 68 3HD2 LEU 68 11.654 17.736 17.736
158 2HD2 LEU 68 2HD2 LEU 68 12.735 16.799 16.799
159 3HD2 LEU 68 1HD2 LEU 68 12.956 18.532 18.532
160 H PHE 69 H PHE 69 15.707 13.888 13.888
161 HA PHE 69 HA PHE 69 17.861 15.551 15.551
162 1HB PHE 69 2HB PHE 69 17.694 13.531 13.531
163 2HB PHE 69 1HB PHE 69 17.199 12.613 12.613
164 HD1 PHE 69 HD2 PHE 69 20.234 14.379 14.379
165 HD2 PHE 69 HD1 PHE 69 18.651 11.147 11.147
166 HE1 PHE 69 HE2 PHE 69 22.473 13.466 13.466
167 HE2 PHE 69 HE1 PHE 69 20.879 10.235 10.235
168 HZ PHE 69 HZ PHE 69 22.833 11.397 11.397
169 H ILE 70 H ILE 70 17.337 13.349 13.349
170 HA ILE 70 HA ILE 70 19.809 13.600 13.600
171 HB ILE 70 HB ILE 70 16.983 13.049 13.049
172 1HG1 ILE 70 2HG1 ILE 70 19.190 10.997 10.997
173 2HG1 ILE 70 1HG1 ILE 70 18.255 11.614 11.614
174 1HG2 ILE 70 3HG2 ILE 70 19.682 12.376 12.376
175 2HG2 ILE 70 2HG2 ILE 70 18.114 11.903 11.903
176 3HG2 ILE 70 1HG2 ILE 70 18.568 13.595 13.595
177 1HD1 ILE 70 2HD1 ILE 70 17.028 10.243 10.243
178 2HD1 ILE 70 1HD1 ILE 70 17.328 9.528 9.528
179 3HD1 ILE 70 3HD1 ILE 70 16.183 10.817 10.817
180 H HIS 71 H HIS 71 16.916 15.572 15.572
181 HA HIS 71 HA HIS 71 17.591 17.278 17.278
182 1HB HIS 71 2HB HIS 71 15.463 17.753 17.753
183 2HB HIS 71 1HB HIS 71 15.978 17.529 17.529
184 HD1 HIS 71 HD1 HIS 71 15.277 20.216 20.216
185 HD2 HIS 71 HD2 HIS 71 17.635 19.583 19.583
186 HE1 HIS 71 HE1 HIS 71 15.938 22.438 22.438
187 H PHE 72 H PHE 72 18.588 17.471 17.471
188 HA PHE 72 HA PHE 72 20.142 19.883 19.883
189 1HB PHE 72 2HB PHE 72 19.228 18.808 18.808
190 2HB PHE 72 1HB PHE 72 20.441 17.562 17.562
191 HD1 PHE 72 HD2 PHE 72 22.821 18.070 18.070
192 HD2 PHE 72 HD1 PHE 72 19.859 21.100 21.100
193 HE1 PHE 72 HE2 PHE 72 24.456 19.501 19.501
194 HE2 PHE 72 HE1 PHE 72 21.494 22.534 22.534
195 HZ PHE 72 HZ PHE 72 23.796 21.737 21.737
196 H ARG 73 H ARG 73 20.783 16.747 16.747
197 HA ARG 73 HA ARG 73 23.706 17.088 17.088
198 1HB ARG 73 2HB ARG 73 21.760 14.829 14.829
199 2HB ARG 73 1HB ARG 73 23.482 14.622 14.622
200 1HG ARG 73 2HG ARG 73 22.802 15.974 15.974
201 2HG ARG 73 1HG ARG 73 21.434 14.973 14.973
202 1HD ARG 73 2HD ARG 73 23.185 13.749 13.749
203 2HD ARG 73 1HD ARG 73 22.923 12.942 12.942
204 HE ARG 73 HE ARG 73 25.002 14.830 14.830
205 1HH1 ARG 73 1HH2 ARG 73 25.469 13.731 13.731
206 2HH1 ARG 73 2HH2 ARG 73 26.591 12.449 12.449
207 1HH2 ARG 73 2HH1 ARG 73 25.870 12.440 12.440
208 2HH2 ARG 73 1HH1 ARG 73 26.812 11.687 11.687
209 H ILE 74 H ILE 74 20.954 16.699 16.699
210 HA ILE 74 HA ILE 74 22.135 16.911 16.911
211 HB ILE 74 HB ILE 74 19.384 17.425 17.425
212 1HG1 ILE 74 2HG1 ILE 74 20.410 15.412 15.412
213 2HG1 ILE 74 1HG1 ILE 74 20.198 15.132 15.132
214 1HG2 ILE 74 3HG2 ILE 74 19.593 19.112 19.112
215 2HG2 ILE 74 2HG2 ILE 74 20.020 17.822 17.822
216 3HG2 ILE 74 1HG2 ILE 74 18.417 17.874 17.874
217 1HD1 ILE 74 2HD1 ILE 74 17.735 15.548 15.548
218 2HD1 ILE 74 1HD1 ILE 74 17.963 15.807 15.807
219 3HD1 ILE 74 3HD1 ILE 74 18.284 14.236 14.236
220 H GLY 75 H GLY 75 20.840 19.390 19.390
221 1HA GLY 75 2HA GLY 75 21.352 21.680 21.680
222 2HA GLY 75 1HA GLY 75 21.295 21.700 21.700
223 H CYS 76 H CYS 76 23.372 20.613 20.613
224 HA CYS 76 HA CYS 76 25.563 22.321 22.321
225 1HB CYS 76 2HB CYS 76 26.894 20.782 20.782
226 2HB CYS 76 1HB CYS 76 25.351 21.145 21.145
227 HG CYS 76 HG CYS 76 26.296 18.371 18.371
228 H ARG 77 H ARG 77 24.949 19.036 19.036
229 HA ARG 77 HA ARG 77 27.485 18.947 18.947
230 1HB ARG 77 2HB ARG 77 24.958 17.271 17.271
231 2HB ARG 77 1HB ARG 77 26.066 17.117 17.117
232 1HG ARG 77 2HG ARG 77 26.580 15.445 15.445
233 2HG ARG 77 1HG ARG 77 27.914 16.553 16.553
234 1HD ARG 77 2HD ARG 77 27.190 17.817 17.817
235 2HD ARG 77 1HD ARG 77 25.916 16.625 16.625
236 HE ARG 77 HE ARG 77 27.609 14.955 14.955
237 1HH1 ARG 77 1HH2 ARG 77 29.888 15.734 15.734
238 2HH1 ARG 77 2HH2 ARG 77 30.941 16.504 16.504
239 1HH2 ARG 77 2HH1 ARG 77 28.374 17.010 17.010
240 2HH2 ARG 77 1HH1 ARG 77 30.057 17.263 17.263
241 H HIS 78 H HIS 78 24.326 20.272 20.272
242 HA HIS 78 HA HIS 78 24.865 20.480 20.480
243 1HB HIS 78 2HB HIS 78 22.517 20.584 20.584
244 2HB HIS 78 1HB HIS 78 22.890 22.240 22.240
245 HD1 HIS 78 HD1 HIS 78 22.512 23.942 23.942
246 HD2 HIS 78 HD2 HIS 78 22.773 20.008 20.008
247 HE1 HIS 78 HE1 HIS 78 21.994 23.866 23.866
248 H SER 79 H SER 79 24.637 23.019 23.019
249 HA SER 79 HA SER 79 27.131 24.203 24.203
250 1HB SER 79 2HB SER 79 26.397 24.603 24.603
251 2HB SER 79 1HB SER 79 25.193 25.713 25.713
252 HG SER 79 HG SER 79 27.778 26.125 26.125
253 H ARG 80 H ARG 80 26.822 24.761 24.761
254 HA ARG 80 HA ARG 80 24.964 27.046 27.046
255 1HB ARG 80 2HB ARG 80 25.391 24.570 24.570
256 2HB ARG 80 1HB ARG 80 25.521 25.970 25.970
257 1HG ARG 80 2HG ARG 80 23.149 25.321 25.321
258 2HG ARG 80 1HG ARG 80 23.197 25.147 25.147
259 1HD ARG 80 2HD ARG 80 22.122 27.235 27.235
260 2HD ARG 80 1HD ARG 80 23.791 27.760 27.760
261 HE ARG 80 HE ARG 80 22.473 27.438 27.438
262 1HH1 ARG 80 2HH1 ARG 80 24.402 28.350 28.350
263 2HH1 ARG 80 1HH1 ARG 80 24.753 29.995 29.995
264 1HH2 ARG 80 1HH2 ARG 80 22.916 29.913 29.913
265 2HH2 ARG 80 2HH2 ARG 80 23.914 30.887 30.887
266 H ILE 81 H ILE 81 27.706 27.121 27.121
267 HA ILE 81 HA ILE 81 29.186 28.328 28.328
268 HB ILE 81 HB ILE 81 30.010 28.131 28.131
269 1HG1 ILE 81 2HG1 ILE 81 31.566 26.221 26.221
270 2HG1 ILE 81 1HG1 ILE 81 30.321 26.133 26.133
271 1HG2 ILE 81 1HG2 ILE 81 31.654 28.546 28.546
272 2HG2 ILE 81 3HG2 ILE 81 32.308 28.404 28.404
273 3HG2 ILE 81 2HG2 ILE 81 31.297 29.771 29.771
274 1HD1 ILE 81 2HD1 ILE 81 29.888 25.726 25.726
275 2HD1 ILE 81 1HD1 ILE 81 29.980 24.459 24.459
276 3HD1 ILE 81 3HD1 ILE 81 28.637 25.569 25.569
277 H GLY 82 H GLY 82 27.509 29.888 29.888
278 1HA GLY 82 2HA GLY 82 26.847 32.159 32.159
279 2HA GLY 82 1HA GLY 82 28.079 32.442 32.442
280 1HN NH2 83 1HT GLY 82 27.429 31.168 31.168
281 2HN NH2 83 2HT GLY 82 25.805 31.360 31.360
Start of MODEL 8
1 1H ACE 50 1HA ACE 50 -8.291 0.856 0.856
2 2H ACE 50 2HA ACE 50 -7.247 1.871 1.871
3 3H ACE 50 3HA ACE 50 -8.327 0.695 0.695
4 H TYR 50 H TYR 50 -6.289 -0.006 -0.006
5 HA TYR 50 HA TYR 50 -4.722 -1.676 -1.676
6 1HB TYR 50 2HB TYR 50 -6.347 -3.063 -3.063
7 2HB TYR 50 1HB TYR 50 -5.279 -2.679 -2.679
8 HD1 TYR 50 HD2 TYR 50 -5.501 -4.418 -4.418
9 HD2 TYR 50 HD1 TYR 50 -3.095 -3.767 -3.767
10 HE1 TYR 50 HE2 TYR 50 -4.043 -6.265 -6.265
11 HE2 TYR 50 HE1 TYR 50 -1.640 -5.626 -5.626
12 HH TYR 50 HH TYR 50 -2.455 -7.887 -7.887
13 H GLY 51 H GLY 51 -4.502 -0.243 -0.243
14 1HA GLY 51 2HA GLY 51 -1.865 0.824 0.824
15 2HA GLY 51 1HA GLY 51 -1.717 -0.664 -0.664
16 H ASP 52 H ASP 52 -3.004 2.589 2.589
17 HA ASP 52 HA ASP 52 -3.144 2.390 2.390
18 1HB ASP 52 2HB ASP 52 -5.021 3.991 3.991
19 2HB ASP 52 1HB ASP 52 -5.094 3.949 3.949
20 H THR 53 H THR 53 -3.967 5.471 5.471
21 HA THR 53 HA THR 53 -2.169 6.969 6.969
22 HB THR 53 HB THR 53 -3.089 7.631 7.631
23 HG1 THR 53 HG1 THR 53 -4.928 8.132 8.132
24 1HG2 THR 53 2HG2 THR 53 -3.130 9.187 9.187
25 2HG2 THR 53 1HG2 THR 53 -3.520 9.839 9.839
26 3HG2 THR 53 3HG2 THR 53 -1.871 9.388 9.388
27 H TRP 54 H TRP 54 -1.326 5.340 5.340
28 HA TRP 54 HA TRP 54 1.036 6.885 6.885
29 1HB TRP 54 2HB TRP 54 0.186 5.623 5.623
30 2HB TRP 54 1HB TRP 54 0.022 4.164 4.164
31 HD1 TRP 54 HD1 TRP 54 1.493 2.540 2.540
32 HE1 TRP 54 HE1 TRP 54 3.944 2.327 2.327
33 HE3 TRP 54 HE3 TRP 54 2.855 7.293 7.293
34 HZ2 TRP 54 HZ2 TRP 54 6.120 3.984 3.984
35 HZ3 TRP 54 HZ3 TRP 54 5.191 7.979 7.979
36 HH2 TRP 54 HH2 TRP 54 6.821 6.316 6.316
37 H ALA 55 H ALA 55 0.429 3.730 3.730
38 HA ALA 55 HA ALA 55 3.097 3.312 3.312
39 1HB ALA 55 3HB ALA 55 1.474 1.490 1.490
40 2HB ALA 55 2HB ALA 55 0.471 2.113 2.113
41 3HB ALA 55 1HB ALA 55 2.062 1.441 1.441
42 H GLY 56 H GLY 56 0.138 4.300 4.300
43 1HA GLY 56 2HA GLY 56 1.030 4.655 4.655
44 2HA GLY 56 1HA GLY 56 -0.235 5.643 5.643
45 H VAL 57 H VAL 57 1.180 6.928 6.928
46 HA VAL 57 HA VAL 57 2.628 8.920 8.920
47 HB VAL 57 HB VAL 57 1.932 8.795 8.795
48 1HG1 VAL 57 1HG1 VAL 57 2.992 11.138 11.138
49 2HG1 VAL 57 3HG1 VAL 57 2.486 11.214 11.214
50 3HG1 VAL 57 2HG1 VAL 57 3.899 10.285 10.285
51 1HG2 VAL 57 1HG2 VAL 57 0.699 10.325 10.325
52 2HG2 VAL 57 3HG2 VAL 57 -0.029 8.942 8.942
53 3HG2 VAL 57 2HG2 VAL 57 0.157 10.445 10.445
54 H GLU 58 H GLU 58 3.476 6.474 6.474
55 HA GLU 58 HA GLU 58 6.194 7.482 7.482
56 1HB GLU 58 2HB GLU 58 5.103 5.940 5.940
57 2HB GLU 58 1HB GLU 58 5.112 4.654 4.654
58 1HG GLU 58 2HG GLU 58 7.583 4.694 4.694
59 2HG GLU 58 1HG GLU 58 7.626 6.107 6.107
60 H ALA 59 H ALA 59 4.426 5.689 5.689
61 HA ALA 59 HA ALA 59 6.710 4.468 4.468
62 1HB ALA 59 1HB ALA 59 3.792 4.767 4.767
63 2HB ALA 59 3HB ALA 59 4.991 3.771 3.771
64 3HB ALA 59 2HB ALA 59 4.472 3.372 3.372
65 H ILE 60 H ILE 60 4.648 7.291 7.291
66 HA ILE 60 HA ILE 60 5.975 7.919 7.919
67 HB ILE 60 HB ILE 60 4.770 10.191 10.191
68 1HG1 ILE 60 2HG1 ILE 60 2.965 9.069 9.069
69 2HG1 ILE 60 1HG1 ILE 60 4.467 9.715 9.715
70 1HG2 ILE 60 1HG2 ILE 60 3.059 7.672 7.672
71 2HG2 ILE 60 3HG2 ILE 60 2.530 9.222 9.222
72 3HG2 ILE 60 2HG2 ILE 60 3.807 8.338 8.338
73 1HD1 ILE 60 1HD1 ILE 60 2.501 11.220 11.220
74 2HD1 ILE 60 3HD1 ILE 60 2.770 11.487 11.487
75 3HD1 ILE 60 2HD1 ILE 60 4.036 11.862 11.862
76 H ILE 61 H ILE 61 6.104 8.725 8.725
77 HA ILE 61 HA ILE 61 7.796 10.910 10.910
78 HB ILE 61 HB ILE 61 7.126 8.740 8.740
79 1HG1 ILE 61 2HG1 ILE 61 7.564 11.716 11.716
80 2HG1 ILE 61 1HG1 ILE 61 6.038 10.982 10.982
81 1HG2 ILE 61 3HG2 ILE 61 9.766 10.074 10.074
82 2HG2 ILE 61 2HG2 ILE 61 8.842 9.096 9.096
83 3HG2 ILE 61 1HG2 ILE 61 9.456 8.369 8.369
84 1HD1 ILE 61 3HD1 ILE 61 6.033 9.661 9.661
85 2HD1 ILE 61 2HD1 ILE 61 7.540 10.424 10.424
86 3HD1 ILE 61 1HD1 ILE 61 6.094 11.388 11.388
87 H ARG 62 H ARG 62 8.402 7.600 7.600
88 HA ARG 62 HA ARG 62 11.281 7.751 7.751
89 1HB ARG 62 2HB ARG 62 9.295 5.783 5.783
90 2HB ARG 62 1HB ARG 62 10.922 5.629 5.629
91 1HG ARG 62 2HG ARG 62 10.246 5.715 5.715
92 2HG ARG 62 1HG ARG 62 10.405 4.229 4.229
93 1HD ARG 62 2HD ARG 62 12.767 5.027 5.027
94 2HD ARG 62 1HD ARG 62 12.579 6.341 6.341
95 HE ARG 62 HE ARG 62 13.193 4.813 4.813
96 1HH1 ARG 62 2HH1 ARG 62 13.021 2.995 2.995
97 2HH1 ARG 62 1HH1 ARG 62 12.451 1.532 1.532
98 1HH2 ARG 62 1HH2 ARG 62 11.787 3.111 3.111
99 2HH2 ARG 62 2HH2 ARG 62 11.725 1.610 1.610
100 H ILE 63 H ILE 63 9.267 7.815 7.815
101 HA ILE 63 HA ILE 63 11.611 8.360 8.360
102 HB ILE 63 HB ILE 63 9.700 8.802 8.802
103 1HG1 ILE 63 2HG1 ILE 63 7.671 7.358 7.358
104 2HG1 ILE 63 1HG1 ILE 63 8.089 7.349 7.349
105 1HG2 ILE 63 2HG2 ILE 63 11.235 6.885 6.885
106 2HG2 ILE 63 1HG2 ILE 63 10.258 6.079 6.079
107 3HG2 ILE 63 3HG2 ILE 63 9.617 6.340 6.340
108 1HD1 ILE 63 1HD1 ILE 63 7.443 9.807 9.807
109 2HD1 ILE 63 3HD1 ILE 63 6.413 9.072 9.072
110 3HD1 ILE 63 2HD1 ILE 63 7.887 9.865 9.865
111 H LEU 64 H LEU 64 9.191 10.322 10.322
112 HA LEU 64 HA LEU 64 9.734 12.703 12.703
113 1HB LEU 64 2HB LEU 64 7.597 12.180 12.180
114 2HB LEU 64 1HB LEU 64 8.489 11.933 11.933
115 HG LEU 64 HG LEU 64 9.114 14.209 14.209
116 1HD1 LEU 64 3HD1 LEU 64 7.378 14.537 14.537
117 2HD1 LEU 64 2HD1 LEU 64 8.039 15.871 15.871
118 3HD1 LEU 64 1HD1 LEU 64 9.117 14.786 14.786
119 1HD2 LEU 64 1HD2 LEU 64 6.973 13.488 13.488
120 2HD2 LEU 64 3HD2 LEU 64 6.793 15.124 15.124
121 3HD2 LEU 64 2HD2 LEU 64 6.093 13.791 13.791
122 H GLN 65 H GLN 65 11.050 11.148 11.148
123 HA GLN 65 HA GLN 65 12.739 13.476 13.476
124 1HB GLN 65 2HB GLN 65 12.453 10.661 10.661
125 2HB GLN 65 1HB GLN 65 13.955 11.491 11.491
126 1HG GLN 65 2HG GLN 65 12.511 11.938 11.938
127 2HG GLN 65 1HG GLN 65 12.658 13.430 13.430
128 1HE2 GLN 65 2HE2 GLN 65 9.126 13.068 13.068
129 2HE2 GLN 65 1HE2 GLN 65 10.608 13.259 13.259
130 H GLN 66 H GLN 66 13.191 10.231 10.231
131 HA GLN 66 HA GLN 66 15.881 10.462 10.462
132 1HB GLN 66 2HB GLN 66 13.462 9.060 9.060
133 2HB GLN 66 1HB GLN 66 14.982 8.834 8.834
134 1HG GLN 66 2HG GLN 66 16.004 7.967 7.967
135 2HG GLN 66 1HG GLN 66 14.530 8.313 8.313
136 1HE2 GLN 66 2HE2 GLN 66 13.059 5.259 5.259
137 2HE2 GLN 66 1HE2 GLN 66 12.931 6.686 6.686
138 H LEU 67 H LEU 67 13.115 11.504 11.504
139 HA LEU 67 HA LEU 67 14.833 12.523 12.523
140 1HB LEU 67 2HB LEU 67 11.836 12.914 12.914
141 2HB LEU 67 1HB LEU 67 12.607 13.318 13.318
142 HG LEU 67 HG LEU 67 12.721 10.509 10.509
143 1HD1 LEU 67 3HD1 LEU 67 10.809 11.563 11.563
144 2HD1 LEU 67 2HD1 LEU 67 10.919 9.891 9.891
145 3HD1 LEU 67 1HD1 LEU 67 10.355 11.125 11.125
146 1HD2 LEU 67 1HD2 LEU 67 14.489 11.037 11.037
147 2HD2 LEU 67 3HD2 LEU 67 13.364 9.838 9.838
148 3HD2 LEU 67 2HD2 LEU 67 13.233 11.498 11.498
149 H LEU 68 H LEU 68 13.317 13.873 13.873
150 HA LEU 68 HA LEU 68 13.768 16.604 16.604
151 1HB LEU 68 2HB LEU 68 12.195 16.134 16.134
152 2HB LEU 68 1HB LEU 68 13.379 15.123 15.123
153 HG LEU 68 HG LEU 68 14.786 16.966 16.966
154 1HD1 LEU 68 1HD1 LEU 68 12.597 18.735 18.735
155 2HD1 LEU 68 3HD1 LEU 68 13.990 19.360 19.360
156 3HD1 LEU 68 2HD1 LEU 68 14.219 18.512 18.512
157 1HD2 LEU 68 1HD2 LEU 68 11.925 17.454 17.454
158 2HD2 LEU 68 3HD2 LEU 68 13.124 16.441 16.441
159 3HD2 LEU 68 2HD2 LEU 68 13.338 18.180 18.180
160 H PHE 69 H PHE 69 15.595 13.880 13.880
161 HA PHE 69 HA PHE 69 17.933 15.452 15.452
162 1HB PHE 69 2HB PHE 69 17.846 12.499 12.499
163 2HB PHE 69 1HB PHE 69 19.155 13.272 13.272
164 HD1 PHE 69 HD1 PHE 69 16.783 14.725 14.725
165 HD2 PHE 69 HD2 PHE 69 18.059 10.770 10.770
166 HE1 PHE 69 HE1 PHE 69 15.867 13.918 13.918
167 HE2 PHE 69 HE2 PHE 69 17.137 9.963 9.963
168 HZ PHE 69 HZ PHE 69 16.041 11.528 11.528
169 H ILE 70 H ILE 70 17.070 13.468 13.468
170 HA ILE 70 HA ILE 70 19.317 13.850 13.850
171 HB ILE 70 HB ILE 70 16.391 13.381 13.381
172 1HG1 ILE 70 2HG1 ILE 70 17.306 11.564 11.564
173 2HG1 ILE 70 1HG1 ILE 70 18.927 12.149 12.149
174 1HG2 ILE 70 1HG2 ILE 70 18.029 14.307 14.307
175 2HG2 ILE 70 3HG2 ILE 70 16.438 13.573 13.573
176 3HG2 ILE 70 2HG2 ILE 70 16.632 15.136 15.136
177 1HD1 ILE 70 2HD1 ILE 70 18.561 11.623 11.623
178 2HD1 ILE 70 1HD1 ILE 70 16.976 10.990 10.990
179 3HD1 ILE 70 3HD1 ILE 70 18.420 10.216 10.216
180 H HIS 71 H HIS 71 16.666 16.163 16.163
181 HA HIS 71 HA HIS 71 17.380 18.108 18.108
182 1HB HIS 71 2HB HIS 71 15.377 18.582 18.582
183 2HB HIS 71 1HB HIS 71 16.102 18.203 18.203
184 HD1 HIS 71 HD1 HIS 71 15.361 21.108 21.108
185 HD2 HIS 71 HD2 HIS 71 17.991 20.043 20.043
186 HE1 HIS 71 HE1 HIS 71 16.316 23.191 23.191
187 H PHE 72 H PHE 72 18.604 17.757 17.757
188 HA PHE 72 HA PHE 72 20.368 20.013 20.013
189 1HB PHE 72 2HB PHE 72 19.468 18.763 18.763
190 2HB PHE 72 1HB PHE 72 20.554 17.459 17.459
191 HD1 PHE 72 HD2 PHE 72 20.663 21.183 21.183
192 HD2 PHE 72 HD1 PHE 72 22.717 17.472 17.472
193 HE1 PHE 72 HE2 PHE 72 22.481 22.324 22.324
194 HE2 PHE 72 HE1 PHE 72 24.525 18.619 18.619
195 HZ PHE 72 HZ PHE 72 24.411 21.047 21.047
196 H ARG 73 H ARG 73 20.628 16.967 16.967
197 HA ARG 73 HA ARG 73 23.577 16.989 16.989
198 1HB ARG 73 2HB ARG 73 21.421 14.997 14.997
199 2HB ARG 73 1HB ARG 73 23.121 14.627 14.627
200 1HG ARG 73 2HG ARG 73 22.836 15.541 15.541
201 2HG ARG 73 1HG ARG 73 21.147 15.389 15.389
202 1HD ARG 73 2HD ARG 73 21.346 12.980 12.980
203 2HD ARG 73 1HD ARG 73 23.088 13.060 13.060
204 HE ARG 73 HE ARG 73 21.290 13.942 13.942
205 1HH1 ARG 73 2HH1 ARG 73 24.291 13.092 13.092
206 2HH1 ARG 73 1HH1 ARG 73 24.196 11.615 11.615
207 1HH2 ARG 73 1HH2 ARG 73 20.704 11.423 11.423
208 2HH2 ARG 73 2HH2 ARG 73 22.080 10.625 10.625
209 H ILE 74 H ILE 74 20.652 17.148 17.148
210 HA ILE 74 HA ILE 74 21.859 17.567 17.567
211 HB ILE 74 HB ILE 74 19.115 18.132 18.132
212 1HG1 ILE 74 2HG1 ILE 74 20.046 16.200 16.200
213 2HG1 ILE 74 1HG1 ILE 74 19.675 15.816 15.816
214 1HG2 ILE 74 3HG2 ILE 74 19.932 18.714 18.714
215 2HG2 ILE 74 2HG2 ILE 74 18.294 18.873 18.873
216 3HG2 ILE 74 1HG2 ILE 74 19.554 19.940 19.940
217 1HD1 ILE 74 2HD1 ILE 74 17.295 16.532 16.532
218 2HD1 ILE 74 1HD1 ILE 74 17.679 16.893 16.893
219 3HD1 ILE 74 3HD1 ILE 74 17.770 15.247 15.247
220 H GLY 75 H GLY 75 21.031 19.571 19.571
221 1HA GLY 75 2HA GLY 75 21.667 22.117 22.117
222 2HA GLY 75 1HA GLY 75 21.466 21.849 21.849
223 H CYS 76 H CYS 76 23.334 20.645 20.645
224 HA CYS 76 HA CYS 76 25.730 22.015 22.015
225 1HB CYS 76 2HB CYS 76 25.340 19.170 19.170
226 2HB CYS 76 1HB CYS 76 26.762 20.133 20.133
227 HG CYS 76 HG CYS 76 24.161 20.255 20.255
228 H ARG 77 H ARG 77 24.894 19.079 19.079
229 HA ARG 77 HA ARG 77 27.608 18.859 18.859
230 1HB ARG 77 2HB ARG 77 25.679 16.974 16.974
231 2HB ARG 77 1HB ARG 77 25.413 17.149 17.149
232 1HG ARG 77 2HG ARG 77 27.002 15.415 15.415
233 2HG ARG 77 1HG ARG 77 27.999 16.812 16.812
234 1HD ARG 77 2HD ARG 77 28.506 17.061 17.061
235 2HD ARG 77 1HD ARG 77 27.496 15.662 15.662
236 HE ARG 77 HE ARG 77 29.181 14.552 14.552
237 1HH1 ARG 77 1HH2 ARG 77 30.848 17.037 17.037
238 2HH1 ARG 77 2HH2 ARG 77 32.014 16.407 16.407
239 1HH2 ARG 77 2HH1 ARG 77 30.064 13.516 13.516
240 2HH2 ARG 77 1HH1 ARG 77 31.548 14.297 14.297
241 H HIS 78 H HIS 78 24.707 20.445 20.445
242 HA HIS 78 HA HIS 78 24.758 20.194 20.194
243 1HB HIS 78 2HB HIS 78 23.675 22.141 22.141
244 2HB HIS 78 1HB HIS 78 24.244 22.972 22.972
245 HD1 HIS 78 HD1 HIS 78 21.333 21.415 21.415
246 HD2 HIS 78 HD2 HIS 78 23.359 21.424 21.424
247 HE1 HIS 78 HE1 HIS 78 19.730 20.782 20.782
248 H SER 79 H SER 79 26.632 22.656 22.656
249 HA SER 79 HA SER 79 28.970 22.527 22.527
250 1HB SER 79 2HB SER 79 27.775 23.313 23.313
251 2HB SER 79 1HB SER 79 27.129 24.696 24.696
252 HG SER 79 HG SER 79 29.500 24.500 24.500
253 H ARG 80 H ARG 80 30.235 24.140 24.140
254 HA ARG 80 HA ARG 80 29.450 26.195 26.195
255 1HB ARG 80 2HB ARG 80 30.884 23.752 23.752
256 2HB ARG 80 1HB ARG 80 32.075 25.020 25.020
257 1HG ARG 80 2HG ARG 80 29.454 24.942 24.942
258 2HG ARG 80 1HG ARG 80 31.045 24.611 24.611
259 1HD ARG 80 2HD ARG 80 31.722 26.988 26.988
260 2HD ARG 80 1HD ARG 80 30.027 27.300 27.300
261 HE ARG 80 HE ARG 80 31.065 26.557 26.557
262 1HH1 ARG 80 1HH2 ARG 80 28.131 26.182 26.182
263 2HH1 ARG 80 2HH2 ARG 80 27.380 27.531 27.531
264 1HH2 ARG 80 2HH1 ARG 80 30.480 29.089 29.089
265 2HH2 ARG 80 1HH1 ARG 80 28.770 29.248 29.248
266 H ILE 81 H ILE 81 30.019 26.166 26.166
267 HA ILE 81 HA ILE 81 31.306 27.135 27.135
268 HB ILE 81 HB ILE 81 31.719 29.585 29.585
269 1HG1 ILE 81 2HG1 ILE 81 30.716 29.094 29.094
270 2HG1 ILE 81 1HG1 ILE 81 32.421 29.247 29.247
271 1HG2 ILE 81 1HG2 ILE 81 29.099 28.452 28.452
272 2HG2 ILE 81 3HG2 ILE 81 29.319 30.099 30.099
273 3HG2 ILE 81 2HG2 ILE 81 29.478 28.773 28.773
274 1HD1 ILE 81 3HD1 ILE 81 32.021 31.509 31.509
275 2HD1 ILE 81 2HD1 ILE 81 30.309 31.365 31.365
276 3HD1 ILE 81 1HD1 ILE 81 31.482 31.430 31.430
277 H GLY 82 H GLY 82 33.486 29.243 29.243
278 1HA GLY 82 2HA GLY 82 35.650 27.843 27.843
279 2HA GLY 82 1HA GLY 82 35.747 27.690 27.690
280 1HN NH2 83 1HT GLY 82 37.682 29.201 29.201
281 2HN NH2 83 2HT GLY 82 37.401 30.876 30.876
Start of MODEL 9
1 1H ACE 50 1HA ACE 50 2.484 -5.741 -5.741
2 2H ACE 50 2HA ACE 50 1.407 -4.528 -4.528
3 3H ACE 50 3HA ACE 50 0.749 -6.053 -6.053
4 H TYR 50 H TYR 50 -0.572 -5.142 -5.142
5 HA TYR 50 HA TYR 50 -1.200 -4.232 -4.232
6 1HB TYR 50 2HB TYR 50 1.036 -5.817 -5.817
7 2HB TYR 50 1HB TYR 50 1.589 -4.280 -4.280
8 HD1 TYR 50 HD1 TYR 50 -0.358 -3.000 -3.000
9 HD2 TYR 50 HD2 TYR 50 -0.041 -7.208 -7.208
10 HE1 TYR 50 HE1 TYR 50 -1.637 -3.417 -3.417
11 HE2 TYR 50 HE2 TYR 50 -1.321 -7.605 -7.605
12 HH TYR 50 HH TYR 50 -1.833 -5.340 -5.340
13 H GLY 51 H GLY 51 0.069 -2.607 -2.607
14 1HA GLY 51 2HA GLY 51 0.642 -0.125 -0.125
15 2HA GLY 51 1HA GLY 51 1.445 -0.506 -0.506
16 H ASP 52 H ASP 52 -0.580 1.628 1.628
17 HA ASP 52 HA ASP 52 -2.373 1.312 1.312
18 1HB ASP 52 2HB ASP 52 -3.555 0.736 0.736
19 2HB ASP 52 1HB ASP 52 -3.253 2.368 2.368
20 H THR 53 H THR 53 -2.781 4.103 4.103
21 HA THR 53 HA THR 53 -2.103 5.913 5.913
22 HB THR 53 HB THR 53 -2.042 7.540 7.540
23 HG1 THR 53 HG1 THR 53 -2.994 6.185 6.185
24 1HG2 THR 53 2HG2 THR 53 -4.206 7.015 7.015
25 2HG2 THR 53 1HG2 THR 53 -4.480 5.666 5.666
26 3HG2 THR 53 3HG2 THR 53 -4.483 7.302 7.302
27 H TRP 54 H TRP 54 -0.346 4.959 4.959
28 HA TRP 54 HA TRP 54 1.951 6.549 6.549
29 1HB TRP 54 2HB TRP 54 1.281 3.997 3.997
30 2HB TRP 54 1HB TRP 54 2.918 3.898 3.898
31 HD1 TRP 54 HD1 TRP 54 1.777 4.232 4.232
32 HE1 TRP 54 HE1 TRP 54 2.926 5.894 5.894
33 HE3 TRP 54 HE3 TRP 54 3.972 7.074 7.074
34 HZ2 TRP 54 HZ2 TRP 54 4.523 8.072 8.072
35 HZ3 TRP 54 HZ3 TRP 54 5.350 9.002 9.002
36 HH2 TRP 54 HH2 TRP 54 5.622 9.494 9.494
37 H ALA 55 H ALA 55 1.761 3.295 3.295
38 HA ALA 55 HA ALA 55 4.136 3.483 3.483
39 1HB ALA 55 1HB ALA 55 3.133 1.318 1.318
40 2HB ALA 55 3HB ALA 55 1.727 1.665 1.665
41 3HB ALA 55 2HB ALA 55 3.309 1.436 1.436
42 H GLY 56 H GLY 56 0.730 3.949 3.949
43 1HA GLY 56 2HA GLY 56 0.734 4.269 4.269
44 2HA GLY 56 1HA GLY 56 -0.369 5.126 5.126
45 H VAL 57 H VAL 57 1.605 6.535 6.535
46 HA VAL 57 HA VAL 57 2.235 8.607 8.607
47 HB VAL 57 HB VAL 57 2.350 8.692 8.692
48 1HG1 VAL 57 1HG1 VAL 57 2.572 10.964 10.964
49 2HG1 VAL 57 3HG1 VAL 57 2.533 11.162 11.162
50 3HG1 VAL 57 2HG1 VAL 57 3.889 10.357 10.357
51 1HG2 VAL 57 2HG2 VAL 57 0.033 8.423 8.423
52 2HG2 VAL 57 1HG2 VAL 57 0.241 10.009 10.009
53 3HG2 VAL 57 3HG2 VAL 57 0.288 9.815 9.815
54 H GLU 58 H GLU 58 3.912 6.661 6.661
55 HA GLU 58 HA GLU 58 6.428 7.957 7.957
56 1HB GLU 58 2HB GLU 58 5.592 5.155 5.155
57 2HB GLU 58 1HB GLU 58 7.302 5.497 5.497
58 1HG GLU 58 2HG GLU 58 7.096 7.380 7.380
59 2HG GLU 58 1HG GLU 58 5.385 7.052 7.052
60 H ALA 59 H ALA 59 4.569 5.682 5.682
61 HA ALA 59 HA ALA 59 6.678 4.966 4.966
62 1HB ALA 59 2HB ALA 59 4.817 3.443 3.443
63 2HB ALA 59 1HB ALA 59 3.677 4.615 4.615
64 3HB ALA 59 3HB ALA 59 4.856 3.843 3.843
65 H ILE 60 H ILE 60 4.149 7.424 7.424
66 HA ILE 60 HA ILE 60 4.697 8.032 8.032
67 HB ILE 60 HB ILE 60 3.039 9.873 9.873
68 1HG1 ILE 60 2HG1 ILE 60 1.923 8.815 8.815
69 2HG1 ILE 60 1HG1 ILE 60 3.439 9.670 9.670
70 1HG2 ILE 60 1HG2 ILE 60 2.332 7.635 7.635
71 2HG2 ILE 60 3HG2 ILE 60 2.082 7.085 7.085
72 3HG2 ILE 60 2HG2 ILE 60 1.054 8.339 8.339
73 1HD1 ILE 60 2HD1 ILE 60 1.012 10.778 10.778
74 2HD1 ILE 60 1HD1 ILE 60 1.574 11.242 11.242
75 3HD1 ILE 60 3HD1 ILE 60 2.551 11.623 11.623
76 H ILE 61 H ILE 61 5.493 9.119 9.119
77 HA ILE 61 HA ILE 61 6.631 11.549 11.549
78 HB ILE 61 HB ILE 61 5.640 10.560 10.560
79 1HG1 ILE 61 2HG1 ILE 61 6.759 13.153 13.153
80 2HG1 ILE 61 1HG1 ILE 61 5.087 12.678 12.678
81 1HG2 ILE 61 2HG2 ILE 61 7.940 9.858 9.858
82 2HG2 ILE 61 1HG2 ILE 61 8.516 11.493 11.493
83 3HG2 ILE 61 3HG2 ILE 61 7.383 11.161 11.161
84 1HD1 ILE 61 1HD1 ILE 61 4.976 12.556 12.556
85 2HD1 ILE 61 3HD1 ILE 61 6.632 13.147 13.147
86 3HD1 ILE 61 2HD1 ILE 61 5.362 14.167 14.167
87 H ARG 62 H ARG 62 7.669 8.331 8.331
88 HA ARG 62 HA ARG 62 10.434 8.843 8.843
89 1HB ARG 62 2HB ARG 62 9.729 6.635 6.635
90 2HB ARG 62 1HB ARG 62 8.883 6.446 6.446
91 1HG ARG 62 2HG ARG 62 10.930 6.162 6.162
92 2HG ARG 62 1HG ARG 62 11.902 6.777 6.777
93 1HD ARG 62 2HD ARG 62 10.247 4.221 4.221
94 2HD ARG 62 1HD ARG 62 11.931 4.229 4.229
95 HE ARG 62 HE ARG 62 11.038 4.383 4.383
96 1HH1 ARG 62 2HH1 ARG 62 13.715 4.632 4.632
97 2HH1 ARG 62 1HH1 ARG 62 14.662 5.611 5.611
98 1HH2 ARG 62 1HH2 ARG 62 11.941 6.257 6.257
99 2HH2 ARG 62 2HH2 ARG 62 13.615 6.573 6.573
100 H ILE 63 H ILE 63 8.911 7.772 7.772
101 HA ILE 63 HA ILE 63 11.203 8.129 8.129
102 HB ILE 63 HB ILE 63 9.426 8.127 8.127
103 1HG1 ILE 63 2HG1 ILE 63 7.223 7.130 7.130
104 2HG1 ILE 63 1HG1 ILE 63 7.543 7.391 7.391
105 1HG2 ILE 63 2HG2 ILE 63 9.599 5.857 5.857
106 2HG2 ILE 63 1HG2 ILE 63 9.073 5.679 5.679
107 3HG2 ILE 63 3HG2 ILE 63 10.722 6.159 6.159
108 1HD1 ILE 63 3HD1 ILE 63 7.294 9.607 9.607
109 2HD1 ILE 63 2HD1 ILE 63 6.056 9.107 9.107
110 3HD1 ILE 63 1HD1 ILE 63 7.503 9.824 9.824
111 H LEU 64 H LEU 64 8.784 10.427 10.427
112 HA LEU 64 HA LEU 64 9.505 12.458 12.458
113 1HB LEU 64 2HB LEU 64 7.212 12.107 12.107
114 2HB LEU 64 1HB LEU 64 7.936 12.290 12.290
115 HG LEU 64 HG LEU 64 8.539 14.512 14.512
116 1HD1 LEU 64 3HD1 LEU 64 7.107 14.122 14.122
117 2HD1 LEU 64 2HD1 LEU 64 7.622 15.688 15.688
118 3HD1 LEU 64 1HD1 LEU 64 8.816 14.473 14.473
119 1HD2 LEU 64 2HD2 LEU 64 5.587 13.903 13.903
120 2HD2 LEU 64 1HD2 LEU 64 6.320 14.074 14.074
121 3HD2 LEU 64 3HD2 LEU 64 6.175 15.472 15.472
122 H GLN 65 H GLN 65 10.480 11.458 11.458
123 HA GLN 65 HA GLN 65 12.057 13.951 13.951
124 1HB GLN 65 2HB GLN 65 11.568 11.414 11.414
125 2HB GLN 65 1HB GLN 65 13.083 12.229 12.229
126 1HG GLN 65 2HG GLN 65 11.345 13.052 13.052
127 2HG GLN 65 1HG GLN 65 11.890 14.346 14.346
128 1HE2 GLN 65 2HE2 GLN 65 8.602 14.242 14.242
129 2HE2 GLN 65 1HE2 GLN 65 10.220 14.210 14.210
130 H GLN 66 H GLN 66 12.565 10.593 10.593
131 HA GLN 66 HA GLN 66 15.313 10.565 10.565
132 1HB GLN 66 2HB GLN 66 13.031 9.193 9.193
133 2HB GLN 66 1HB GLN 66 14.687 8.776 8.776
134 1HG GLN 66 2HG GLN 66 15.040 7.979 7.979
135 2HG GLN 66 1HG GLN 66 13.417 8.467 8.467
136 1HE2 GLN 66 2HE2 GLN 66 12.836 5.811 5.811
137 2HE2 GLN 66 1HE2 GLN 66 13.284 7.413 7.413
138 H LEU 67 H LEU 67 12.823 11.268 11.268
139 HA LEU 67 HA LEU 67 14.801 11.953 11.953
140 1HB LEU 67 2HB LEU 67 12.821 12.307 12.307
141 2HB LEU 67 1HB LEU 67 12.485 10.949 10.949
142 HG LEU 67 HG LEU 67 11.332 12.664 12.664
143 1HD1 LEU 67 3HD1 LEU 67 11.203 14.190 14.190
144 2HD1 LEU 67 2HD1 LEU 67 10.285 14.580 14.580
145 3HD1 LEU 67 1HD1 LEU 67 12.019 14.761 14.761
146 1HD2 LEU 67 2HD2 LEU 67 10.087 11.899 11.899
147 2HD2 LEU 67 1HD2 LEU 67 10.116 10.881 10.881
148 3HD2 LEU 67 3HD2 LEU 67 9.177 12.358 12.358
149 H LEU 68 H LEU 68 13.052 13.754 13.754
150 HA LEU 68 HA LEU 68 13.652 16.301 16.301
151 1HB LEU 68 2HB LEU 68 11.804 16.063 16.063
152 2HB LEU 68 1HB LEU 68 12.885 15.329 15.329
153 HG LEU 68 HG LEU 68 14.123 17.310 17.310
154 1HD1 LEU 68 2HD1 LEU 68 12.057 18.606 18.606
155 2HD1 LEU 68 1HD1 LEU 68 13.255 19.519 19.519
156 3HD1 LEU 68 3HD1 LEU 68 13.771 18.407 18.407
157 1HD2 LEU 68 2HD2 LEU 68 11.114 17.744 17.744
158 2HD2 LEU 68 1HD2 LEU 68 12.216 16.997 16.997
159 3HD2 LEU 68 3HD2 LEU 68 12.355 18.708 18.708
160 H PHE 69 H PHE 69 15.267 13.813 13.813
161 HA PHE 69 HA PHE 69 17.416 15.485 15.485
162 1HB PHE 69 2HB PHE 69 17.457 12.497 12.497
163 2HB PHE 69 1HB PHE 69 18.700 13.311 13.311
164 HD1 PHE 69 HD1 PHE 69 16.174 14.913 14.913
165 HD2 PHE 69 HD2 PHE 69 17.525 10.898 10.898
166 HE1 PHE 69 HE1 PHE 69 15.084 14.266 14.266
167 HE2 PHE 69 HE2 PHE 69 16.427 10.262 10.262
168 HZ PHE 69 HZ PHE 69 15.203 11.939 11.939
169 H ILE 70 H ILE 70 16.979 13.403 13.403
170 HA ILE 70 HA ILE 70 19.426 13.680 13.680
171 HB ILE 70 HB ILE 70 16.562 13.237 13.237
172 1HG1 ILE 70 2HG1 ILE 70 17.519 11.264 11.264
173 2HG1 ILE 70 1HG1 ILE 70 19.141 11.831 11.831
174 1HG2 ILE 70 3HG2 ILE 70 18.600 13.979 13.979
175 2HG2 ILE 70 2HG2 ILE 70 17.022 13.278 13.278
176 3HG2 ILE 70 1HG2 ILE 70 17.140 14.877 14.877
177 1HD1 ILE 70 3HD1 ILE 70 18.679 11.608 11.608
178 2HD1 ILE 70 2HD1 ILE 70 17.067 11.028 11.028
179 3HD1 ILE 70 1HD1 ILE 70 18.472 10.091 10.091
180 H HIS 71 H HIS 71 16.799 16.016 16.016
181 HA HIS 71 HA HIS 71 17.834 17.877 17.877
182 1HB HIS 71 2HB HIS 71 15.687 18.474 18.474
183 2HB HIS 71 1HB HIS 71 16.002 18.041 18.041
184 HD1 HIS 71 HD1 HIS 71 15.840 21.009 21.009
185 HD2 HIS 71 HD2 HIS 71 17.708 19.797 19.797
186 HE1 HIS 71 HE1 HIS 71 16.604 23.036 23.036
187 H PHE 72 H PHE 72 18.491 17.659 17.659
188 HA PHE 72 HA PHE 72 20.236 19.911 19.911
189 1HB PHE 72 2HB PHE 72 19.142 18.739 18.739
190 2HB PHE 72 1HB PHE 72 20.142 17.339 17.339
191 HD1 PHE 72 HD2 PHE 72 20.286 20.920 20.920
192 HD2 PHE 72 HD1 PHE 72 22.422 17.236 17.236
193 HE1 PHE 72 HE2 PHE 72 22.084 21.874 21.874
194 HE2 PHE 72 HE1 PHE 72 24.207 18.197 18.197
195 HZ PHE 72 HZ PHE 72 24.039 20.513 20.513
196 H ARG 73 H ARG 73 20.708 16.755 16.755
197 HA ARG 73 HA ARG 73 23.624 16.802 16.802
198 1HB ARG 73 2HB ARG 73 21.616 14.848 14.848
199 2HB ARG 73 1HB ARG 73 23.281 14.470 14.470
200 1HG ARG 73 2HG ARG 73 22.650 15.466 15.466
201 2HG ARG 73 1HG ARG 73 21.041 15.196 15.196
202 1HD ARG 73 2HD ARG 73 21.197 12.855 12.855
203 2HD ARG 73 1HD ARG 73 22.947 12.870 12.870
204 HE ARG 73 HE ARG 73 23.207 13.369 13.369
205 1HH1 ARG 73 2HH1 ARG 73 21.216 14.823 14.823
206 2HH1 ARG 73 1HH1 ARG 73 20.091 13.712 13.712
207 1HH2 ARG 73 1HH2 ARG 73 21.257 11.039 11.039
208 2HH2 ARG 73 2HH2 ARG 73 20.105 11.503 11.503
209 H ILE 74 H ILE 74 21.095 16.975 16.975
210 HA ILE 74 HA ILE 74 22.594 17.329 17.329
211 HB ILE 74 HB ILE 74 19.794 17.877 17.877
212 1HG1 ILE 74 2HG1 ILE 74 20.879 16.302 16.302
213 2HG1 ILE 74 1HG1 ILE 74 20.455 15.668 15.668
214 1HG2 ILE 74 2HG2 ILE 74 20.208 19.920 19.920
215 2HG2 ILE 74 1HG2 ILE 74 20.703 18.946 18.946
216 3HG2 ILE 74 3HG2 ILE 74 19.040 18.892 18.892
217 1HD1 ILE 74 1HD1 ILE 74 18.074 16.373 16.373
218 2HD1 ILE 74 3HD1 ILE 74 18.494 16.962 16.962
219 3HD1 ILE 74 2HD1 ILE 74 18.630 15.258 15.258
220 H GLY 75 H GLY 75 21.234 19.828 19.828
221 1HA GLY 75 2HA GLY 75 22.276 22.087 22.087
222 2HA GLY 75 1HA GLY 75 21.892 22.063 22.063
223 H CYS 76 H CYS 76 23.655 20.558 20.558
224 HA CYS 76 HA CYS 76 26.045 22.098 22.098
225 1HB CYS 76 2HB CYS 76 25.325 20.616 20.616
226 2HB CYS 76 1HB CYS 76 25.597 19.210 19.210
227 HG CYS 76 HG CYS 76 27.756 20.784 20.784
228 H ARG 77 H ARG 77 25.451 18.949 18.949
229 HA ARG 77 HA ARG 77 28.004 18.584 18.584
230 1HB ARG 77 2HB ARG 77 26.147 16.945 16.945
231 2HB ARG 77 1HB ARG 77 25.318 17.528 17.528
232 1HG ARG 77 2HG ARG 77 27.148 16.721 16.721
233 2HG ARG 77 1HG ARG 77 28.101 16.311 16.311
234 1HD ARG 77 2HD ARG 77 26.028 14.878 14.878
235 2HD ARG 77 1HD ARG 77 25.481 15.049 15.049
236 HE ARG 77 HE ARG 77 27.313 13.678 13.678
237 1HH1 ARG 77 1HH2 ARG 77 29.732 13.983 13.983
238 2HH1 ARG 77 2HH2 ARG 77 29.995 13.142 13.142
239 1HH2 ARG 77 2HH1 ARG 77 26.541 12.920 12.920
240 2HH2 ARG 77 1HH1 ARG 77 28.102 12.518 12.518
241 H HIS 78 H HIS 78 25.233 20.410 20.410
242 HA HIS 78 HA HIS 78 26.006 20.707 20.707
243 1HB HIS 78 2HB HIS 78 23.670 21.178 21.178
244 2HB HIS 78 1HB HIS 78 24.261 22.535 22.535
245 HD1 HIS 78 HD1 HIS 78 24.482 24.743 24.743
246 HD2 HIS 78 HD2 HIS 78 24.096 21.413 21.413
247 HE1 HIS 78 HE1 HIS 78 24.211 25.504 25.504
248 H SER 79 H SER 79 26.908 22.199 22.199
249 HA SER 79 HA SER 79 28.778 23.546 23.546
250 1HB SER 79 2HB SER 79 29.704 22.695 22.695
251 2HB SER 79 1HB SER 79 29.115 24.245 24.245
252 HG SER 79 HG SER 79 31.341 23.858 23.858
253 H ARG 80 H ARG 80 26.852 24.696 24.696
254 HA ARG 80 HA ARG 80 26.258 27.209 27.209
255 1HB ARG 80 2HB ARG 80 24.661 25.712 25.712
256 2HB ARG 80 1HB ARG 80 24.186 27.268 27.268
257 1HG ARG 80 2HG ARG 80 24.151 26.281 26.281
258 2HG ARG 80 1HG ARG 80 24.636 24.727 24.727
259 1HD ARG 80 2HD ARG 80 22.573 24.553 24.553
260 2HD ARG 80 1HD ARG 80 22.100 26.186 26.186
261 HE ARG 80 HE ARG 80 22.415 24.004 24.004
262 1HH1 ARG 80 2HH1 ARG 80 21.755 25.985 25.985
263 2HH1 ARG 80 1HH1 ARG 80 20.067 26.332 26.332
264 1HH2 ARG 80 1HH2 ARG 80 19.852 24.667 24.667
265 2HH2 ARG 80 2HH2 ARG 80 18.945 25.550 25.550
266 H ILE 81 H ILE 81 28.333 28.010 28.010
267 HA ILE 81 HA ILE 81 27.992 29.366 29.366
268 HB ILE 81 HB ILE 81 30.450 28.920 28.920
269 1HG1 ILE 81 2HG1 ILE 81 30.258 26.870 26.870
270 2HG1 ILE 81 1HG1 ILE 81 31.070 28.406 28.406
271 1HG2 ILE 81 3HG2 ILE 81 28.655 27.537 27.537
272 2HG2 ILE 81 2HG2 ILE 81 28.716 26.416 26.416
273 3HG2 ILE 81 1HG2 ILE 81 30.090 26.571 26.571
274 1HD1 ILE 81 2HD1 ILE 81 31.828 26.243 26.243
275 2HD1 ILE 81 1HD1 ILE 81 32.685 26.624 26.624
276 3HD1 ILE 81 3HD1 ILE 81 32.629 27.797 27.797
277 H GLY 82 H GLY 82 29.625 31.165 31.165
278 1HA GLY 82 2HA GLY 82 30.967 32.229 32.229
279 2HA GLY 82 1HA GLY 82 29.395 33.000 33.000
280 1HN NH2 83 1HT GLY 82 32.497 32.457 32.457
281 2HN NH2 83 2HT GLY 82 32.298 33.810 33.810
Start of MODEL 10
1 1H ACE 50 1HA ACE 50 -4.819 -4.312 -4.312
2 2H ACE 50 2HA ACE 50 -3.911 -4.846 -4.846
3 3H ACE 50 3HA ACE 50 -5.669 -4.990 -4.990
4 H TYR 50 H TYR 50 -6.574 -2.644 -2.644
5 HA TYR 50 HA TYR 50 -6.058 -0.934 -0.934
6 1HB TYR 50 2HB TYR 50 -7.810 -0.566 -0.566
7 2HB TYR 50 1HB TYR 50 -7.755 0.573 0.573
8 HD1 TYR 50 HD2 TYR 50 -8.658 -0.004 -0.004
9 HD2 TYR 50 HD1 TYR 50 -8.841 -2.830 -2.830
10 HE1 TYR 50 HE2 TYR 50 -10.263 -1.337 -1.337
11 HE2 TYR 50 HE1 TYR 50 -10.447 -4.158 -4.158
12 HH TYR 50 HH TYR 50 -11.078 -3.643 -3.643
13 H GLY 51 H GLY 51 -3.642 -1.090 -1.090
14 1HA GLY 51 2HA GLY 51 -3.096 1.065 1.065
15 2HA GLY 51 1HA GLY 51 -1.885 0.142 0.142
16 H ASP 52 H ASP 52 -4.330 2.649 2.649
17 HA ASP 52 HA ASP 52 -3.161 3.538 3.538
18 1HB ASP 52 2HB ASP 52 -5.075 5.107 5.107
19 2HB ASP 52 1HB ASP 52 -5.604 3.468 3.468
20 H THR 53 H THR 53 -4.087 5.692 5.692
21 HA THR 53 HA THR 53 -2.506 7.775 7.775
22 HB THR 53 HB THR 53 -3.172 7.001 7.001
23 HG1 THR 53 HG1 THR 53 -5.064 8.319 8.319
24 1HG2 THR 53 2HG2 THR 53 -3.345 9.668 9.668
25 2HG2 THR 53 1HG2 THR 53 -3.658 9.425 9.425
26 3HG2 THR 53 3HG2 THR 53 -2.030 9.277 9.277
27 H TRP 54 H TRP 54 -1.479 5.512 5.512
28 HA TRP 54 HA TRP 54 1.071 6.777 6.777
29 1HB TRP 54 2HB TRP 54 -0.083 4.178 4.178
30 2HB TRP 54 1HB TRP 54 1.663 4.375 4.375
31 HD1 TRP 54 HD1 TRP 54 -1.196 5.113 5.113
32 HE1 TRP 54 HE1 TRP 54 -0.705 6.924 6.924
33 HE3 TRP 54 HE3 TRP 54 3.033 6.891 6.891
34 HZ2 TRP 54 HZ2 TRP 54 1.205 8.838 8.838
35 HZ3 TRP 54 HZ3 TRP 54 4.207 8.773 8.773
36 HH2 TRP 54 HH2 TRP 54 3.287 9.742 9.742
37 H ALA 55 H ALA 55 0.372 3.605 3.605
38 HA ALA 55 HA ALA 55 2.994 3.227 3.227
39 1HB ALA 55 2HB ALA 55 1.340 1.395 1.395
40 2HB ALA 55 1HB ALA 55 0.372 2.154 2.154
41 3HB ALA 55 3HB ALA 55 1.965 1.521 1.521
42 H GLY 56 H GLY 56 0.066 4.643 4.643
43 1HA GLY 56 2HA GLY 56 1.044 5.000 5.000
44 2HA GLY 56 1HA GLY 56 -0.230 5.968 5.968
45 H VAL 57 H VAL 57 1.241 7.032 7.032
46 HA VAL 57 HA VAL 57 2.700 9.147 9.147
47 HB VAL 57 HB VAL 57 1.982 8.715 8.715
48 1HG1 VAL 57 1HG1 VAL 57 3.175 11.188 11.188
49 2HG1 VAL 57 3HG1 VAL 57 2.644 11.068 11.068
50 3HG1 VAL 57 2HG1 VAL 57 4.019 10.138 10.138
51 1HG2 VAL 57 2HG2 VAL 57 0.079 9.158 9.158
52 2HG2 VAL 57 1HG2 VAL 57 0.297 10.496 10.496
53 3HG2 VAL 57 3HG2 VAL 57 0.887 10.607 10.607
54 H GLU 58 H GLU 58 3.463 6.554 6.554
55 HA GLU 58 HA GLU 58 6.237 7.342 7.342
56 1HB GLU 58 2HB GLU 58 4.614 4.781 4.781
57 2HB GLU 58 1HB GLU 58 6.332 4.788 4.788
58 1HG GLU 58 2HG GLU 58 4.358 6.775 6.775
59 2HG GLU 58 1HG GLU 58 4.797 5.265 5.265
60 H ALA 59 H ALA 59 4.362 5.815 5.815
61 HA ALA 59 HA ALA 59 6.603 4.586 4.586
62 1HB ALA 59 1HB ALA 59 3.701 5.027 5.027
63 2HB ALA 59 3HB ALA 59 4.869 4.050 4.050
64 3HB ALA 59 2HB ALA 59 4.343 3.565 3.565
65 H ILE 60 H ILE 60 4.611 7.477 7.477
66 HA ILE 60 HA ILE 60 5.912 8.248 8.248
67 HB ILE 60 HB ILE 60 4.753 10.518 10.518
68 1HG1 ILE 60 2HG1 ILE 60 3.039 9.337 9.337
69 2HG1 ILE 60 1HG1 ILE 60 4.580 9.930 9.930
70 1HG2 ILE 60 1HG2 ILE 60 2.980 8.037 8.037
71 2HG2 ILE 60 3HG2 ILE 60 2.467 9.632 9.632
72 3HG2 ILE 60 2HG2 ILE 60 3.687 8.764 8.764
73 1HD1 ILE 60 2HD1 ILE 60 4.120 12.131 12.131
74 2HD1 ILE 60 1HD1 ILE 60 2.530 11.538 11.538
75 3HD1 ILE 60 3HD1 ILE 60 2.952 11.728 11.728
76 H ILE 61 H ILE 61 6.150 8.789 8.789
77 HA ILE 61 HA ILE 61 7.921 10.924 10.924
78 HB ILE 61 HB ILE 61 7.133 8.771 8.771
79 1HG1 ILE 61 2HG1 ILE 61 7.707 11.726 11.726
80 2HG1 ILE 61 1HG1 ILE 61 6.151 11.061 11.061
81 1HG2 ILE 61 3HG2 ILE 61 9.820 9.952 9.952
82 2HG2 ILE 61 2HG2 ILE 61 8.814 9.035 9.035
83 3HG2 ILE 61 1HG2 ILE 61 9.414 8.266 8.266
84 1HD1 ILE 61 2HD1 ILE 61 6.068 9.762 9.762
85 2HD1 ILE 61 1HD1 ILE 61 7.594 10.466 10.466
86 3HD1 ILE 61 3HD1 ILE 61 6.192 11.489 11.489
87 H ARG 62 H ARG 62 8.377 7.640 7.640
88 HA ARG 62 HA ARG 62 11.255 7.519 7.519
89 1HB ARG 62 2HB ARG 62 9.692 5.515 5.515
90 2HB ARG 62 1HB ARG 62 9.498 5.890 5.890
91 1HG ARG 62 2HG ARG 62 11.861 5.529 5.529
92 2HG ARG 62 1HG ARG 62 12.206 5.302 5.302
93 1HD ARG 62 2HD ARG 62 10.442 3.512 3.512
94 2HD ARG 62 1HD ARG 62 12.072 3.132 3.132
95 HE ARG 62 HE ARG 62 9.663 3.289 3.289
96 1HH1 ARG 62 2HH1 ARG 62 12.270 1.398 1.398
97 2HH1 ARG 62 1HH1 ARG 62 12.752 1.000 1.000
98 1HH2 ARG 62 1HH2 ARG 62 10.552 3.299 3.299
99 2HH2 ARG 62 2HH2 ARG 62 11.744 2.087 2.087
100 H ILE 63 H ILE 63 9.391 7.986 7.986
101 HA ILE 63 HA ILE 63 11.846 8.610 8.610
102 HB ILE 63 HB ILE 63 10.076 9.129 9.129
103 1HG1 ILE 63 2HG1 ILE 63 7.927 7.858 7.858
104 2HG1 ILE 63 1HG1 ILE 63 8.205 7.684 7.684
105 1HG2 ILE 63 1HG2 ILE 63 11.478 7.103 7.103
106 2HG2 ILE 63 3HG2 ILE 63 10.342 6.351 6.351
107 3HG2 ILE 63 2HG2 ILE 63 9.870 6.681 6.681
108 1HD1 ILE 63 3HD1 ILE 63 7.817 10.302 10.302
109 2HD1 ILE 63 2HD1 ILE 63 6.655 9.515 9.515
110 3HD1 ILE 63 1HD1 ILE 63 8.109 10.191 10.191
111 H LEU 64 H LEU 64 9.356 10.432 10.432
112 HA LEU 64 HA LEU 64 10.032 12.914 12.914
113 1HB LEU 64 2HB LEU 64 7.789 12.371 12.371
114 2HB LEU 64 1HB LEU 64 8.558 11.975 11.975
115 HG LEU 64 HG LEU 64 9.228 14.203 14.203
116 1HD1 LEU 64 2HD1 LEU 64 7.762 14.794 14.794
117 2HD1 LEU 64 1HD1 LEU 64 8.376 16.028 16.028
118 3HD1 LEU 64 3HD1 LEU 64 9.491 14.959 14.959
119 1HD2 LEU 64 3HD2 LEU 64 6.966 13.479 13.479
120 2HD2 LEU 64 2HD2 LEU 64 6.895 15.162 15.162
121 3HD2 LEU 64 1HD2 LEU 64 6.262 13.927 13.927
122 H GLN 65 H GLN 65 11.252 11.044 11.044
123 HA GLN 65 HA GLN 65 12.828 13.380 13.380
124 1HB GLN 65 2HB GLN 65 12.447 10.540 10.540
125 2HB GLN 65 1HB GLN 65 13.982 11.273 11.273
126 1HG GLN 65 2HG GLN 65 12.594 11.760 11.760
127 2HG GLN 65 1HG GLN 65 12.775 13.258 13.258
128 1HE2 GLN 65 2HE2 GLN 65 9.205 12.910 12.910
129 2HE2 GLN 65 1HE2 GLN 65 10.662 12.948 12.948
130 H GLN 66 H GLN 66 13.387 10.190 10.190
131 HA GLN 66 HA GLN 66 16.134 10.591 10.591
132 1HB GLN 66 2HB GLN 66 13.938 9.004 9.004
133 2HB GLN 66 1HB GLN 66 15.563 8.907 8.907
134 1HG GLN 66 2HG GLN 66 16.417 8.364 8.364
135 2HG GLN 66 1HG GLN 66 14.754 8.375 8.375
136 1HE2 GLN 66 2HE2 GLN 66 13.941 5.334 5.334
137 2HE2 GLN 66 1HE2 GLN 66 13.275 6.832 6.832
138 H LEU 67 H LEU 67 13.481 11.461 11.461
139 HA LEU 67 HA LEU 67 15.202 12.526 12.526
140 1HB LEU 67 2HB LEU 67 12.248 13.048 13.048
141 2HB LEU 67 1HB LEU 67 13.053 13.444 13.444
142 HG LEU 67 HG LEU 67 12.957 10.604 10.604
143 1HD1 LEU 67 2HD1 LEU 67 10.669 11.419 11.419
144 2HD1 LEU 67 1HD1 LEU 67 11.252 11.864 11.864
145 3HD1 LEU 67 3HD1 LEU 67 11.193 10.174 10.174
146 1HD2 LEU 67 3HD2 LEU 67 13.706 11.616 11.616
147 2HD2 LEU 67 2HD2 LEU 67 14.835 10.992 10.992
148 3HD2 LEU 67 1HD2 LEU 67 13.633 9.930 9.930
149 H LEU 68 H LEU 68 13.686 13.821 13.821
150 HA LEU 68 HA LEU 68 14.277 16.552 16.552
151 1HB LEU 68 2HB LEU 68 12.654 16.069 16.069
152 2HB LEU 68 1HB LEU 68 13.767 14.988 14.988
153 HG LEU 68 HG LEU 68 15.239 16.782 16.782
154 1HD1 LEU 68 2HD1 LEU 68 13.084 18.623 18.623
155 2HD1 LEU 68 1HD1 LEU 68 14.472 19.213 19.213
156 3HD1 LEU 68 3HD1 LEU 68 14.712 18.401 18.401
157 1HD2 LEU 68 1HD2 LEU 68 12.390 17.287 17.287
158 2HD2 LEU 68 3HD2 LEU 68 13.566 16.216 16.216
159 3HD2 LEU 68 2HD2 LEU 68 13.816 17.950 17.950
160 H PHE 69 H PHE 69 16.110 13.739 13.739
161 HA PHE 69 HA PHE 69 18.437 15.343 15.343
162 1HB PHE 69 2HB PHE 69 18.246 12.338 12.338
163 2HB PHE 69 1HB PHE 69 19.532 13.084 13.084
164 HD1 PHE 69 HD1 PHE 69 17.108 14.772 14.772
165 HD2 PHE 69 HD2 PHE 69 18.193 10.696 10.696
166 HE1 PHE 69 HE1 PHE 69 15.935 14.132 14.132
167 HE2 PHE 69 HE2 PHE 69 17.011 10.058 10.058
168 HZ PHE 69 HZ PHE 69 15.879 11.774 11.774
169 H ILE 70 H ILE 70 17.385 13.370 13.370
170 HA ILE 70 HA ILE 70 19.762 13.730 13.730
171 HB ILE 70 HB ILE 70 16.931 13.460 13.460
172 1HG1 ILE 70 2HG1 ILE 70 16.952 11.571 11.571
173 2HG1 ILE 70 1HG1 ILE 70 17.572 10.910 10.910
174 1HG2 ILE 70 3HG2 ILE 70 19.656 12.496 12.496
175 2HG2 ILE 70 2HG2 ILE 70 18.135 12.240 12.240
176 3HG2 ILE 70 1HG2 ILE 70 18.762 13.858 13.858
177 1HD1 ILE 70 1HD1 ILE 70 19.906 11.156 11.156
178 2HD1 ILE 70 3HD1 ILE 70 19.277 11.816 11.816
179 3HD1 ILE 70 2HD1 ILE 70 18.910 10.168 10.168
180 H HIS 71 H HIS 71 16.956 15.901 15.901
181 HA HIS 71 HA HIS 71 17.687 17.555 17.555
182 1HB HIS 71 2HB HIS 71 16.167 19.125 19.125
183 2HB HIS 71 1HB HIS 71 15.576 17.712 17.712
184 HD1 HIS 71 HD1 HIS 71 15.286 20.771 20.771
185 HD2 HIS 71 HD2 HIS 71 17.830 17.945 17.945
186 HE1 HIS 71 HE1 HIS 71 15.857 21.451 21.451
187 H PHE 72 H PHE 72 19.218 17.060 17.060
188 HA PHE 72 HA PHE 72 20.800 19.531 19.531
189 1HB PHE 72 2HB PHE 72 19.899 18.309 18.309
190 2HB PHE 72 1HB PHE 72 21.298 17.282 17.282
191 HD1 PHE 72 HD2 PHE 72 23.633 18.506 18.506
192 HD2 PHE 72 HD1 PHE 72 20.076 20.400 20.400
193 HE1 PHE 72 HE2 PHE 72 24.973 20.253 20.253
194 HE2 PHE 72 HE1 PHE 72 21.417 22.146 22.146
195 HZ PHE 72 HZ PHE 72 23.875 22.078 22.078
196 H ARG 73 H ARG 73 20.923 16.408 16.408
197 HA ARG 73 HA ARG 73 23.860 16.392 16.392
198 1HB ARG 73 2HB ARG 73 21.672 14.299 14.299
199 2HB ARG 73 1HB ARG 73 23.402 14.003 14.003
200 1HG ARG 73 2HG ARG 73 23.467 15.173 15.173
201 2HG ARG 73 1HG ARG 73 21.763 14.886 14.886
202 1HD ARG 73 2HD ARG 73 21.948 12.522 12.522
203 2HD ARG 73 1HD ARG 73 23.654 12.579 12.579
204 HE ARG 73 HE ARG 73 23.054 13.950 13.950
205 1HH1 ARG 73 1HH2 ARG 73 25.049 11.779 11.779
206 2HH1 ARG 73 2HH2 ARG 73 25.212 10.698 10.698
207 1HH2 ARG 73 2HH1 ARG 73 22.669 12.294 12.294
208 2HH2 ARG 73 1HH1 ARG 73 23.806 10.997 10.997
209 H ILE 74 H ILE 74 20.949 17.086 17.086
210 HA ILE 74 HA ILE 74 21.864 16.982 16.982
211 HB ILE 74 HB ILE 74 19.185 17.475 17.475
212 1HG1 ILE 74 2HG1 ILE 74 20.004 15.497 15.497
213 2HG1 ILE 74 1HG1 ILE 74 19.983 15.165 15.165
214 1HG2 ILE 74 1HG2 ILE 74 19.348 19.159 19.159
215 2HG2 ILE 74 3HG2 ILE 74 19.726 17.862 17.862
216 3HG2 ILE 74 2HG2 ILE 74 18.147 17.946 17.946
217 1HD1 ILE 74 1HD1 ILE 74 17.490 15.655 15.655
218 2HD1 ILE 74 3HD1 ILE 74 17.551 15.968 15.968
219 3HD1 ILE 74 2HD1 ILE 74 17.885 14.366 14.366
220 H GLY 75 H GLY 75 20.221 19.364 19.364
221 1HA GLY 75 2HA GLY 75 20.814 21.639 21.639
222 2HA GLY 75 1HA GLY 75 20.531 21.660 21.660
223 H CYS 76 H CYS 76 22.410 20.997 20.997
224 HA CYS 76 HA CYS 76 24.540 22.813 22.813
225 1HB CYS 76 2HB CYS 76 23.816 21.626 21.626
226 2HB CYS 76 1HB CYS 76 24.612 20.196 20.196
227 HG CYS 76 HG CYS 76 26.845 21.115 21.115
228 H ARG 77 H ARG 77 24.125 19.912 19.912
229 HA ARG 77 HA ARG 77 27.042 19.667 19.667
230 1HB ARG 77 2HB ARG 77 25.568 17.709 17.709
231 2HB ARG 77 1HB ARG 77 24.817 17.819 17.819
232 1HG ARG 77 2HG ARG 77 26.908 17.319 17.319
233 2HG ARG 77 1HG ARG 77 27.798 17.368 17.368
234 1HD ARG 77 2HD ARG 77 26.402 15.471 15.471
235 2HD ARG 77 1HD ARG 77 25.536 15.435 15.435
236 HE ARG 77 HE ARG 77 28.409 15.173 15.173
237 1HH1 ARG 77 2HH1 ARG 77 25.528 13.835 13.835
238 2HH1 ARG 77 1HH1 ARG 77 25.997 12.173 12.173
239 1HH2 ARG 77 1HH2 ARG 77 29.073 12.967 12.967
240 2HH2 ARG 77 2HH2 ARG 77 28.060 11.678 11.678
241 H HIS 78 H HIS 78 23.954 20.405 20.405
242 HA HIS 78 HA HIS 78 24.859 20.224 20.224
243 1HB HIS 78 2HB HIS 78 22.685 20.875 20.875
244 2HB HIS 78 1HB HIS 78 22.356 20.703 20.703
245 HD1 HIS 78 HD1 HIS 78 23.387 23.319 23.319
246 HD2 HIS 78 HD2 HIS 78 21.662 23.023 23.023
247 HE1 HIS 78 HE1 HIS 78 22.579 25.575 25.575
248 H SER 79 H SER 79 24.985 22.499 22.499
249 HA SER 79 HA SER 79 26.402 24.349 24.349
250 1HB SER 79 2HB SER 79 28.039 23.267 23.267
251 2HB SER 79 1HB SER 79 27.252 24.187 24.187
252 HG SER 79 HG SER 79 29.091 25.182 25.182
253 H ARG 80 H ARG 80 25.002 25.932 25.932
254 HA ARG 80 HA ARG 80 23.103 26.982 26.982
255 1HB ARG 80 2HB ARG 80 24.513 28.271 28.271
256 2HB ARG 80 1HB ARG 80 23.179 29.040 29.040
257 1HG ARG 80 2HG ARG 80 21.872 26.816 26.816
258 2HG ARG 80 1HG ARG 80 23.188 26.423 26.423
259 1HD ARG 80 2HD ARG 80 21.337 27.546 27.546
260 2HD ARG 80 1HD ARG 80 22.787 28.539 28.539
261 HE ARG 80 HE ARG 80 21.437 30.182 30.182
262 1HH1 ARG 80 1HH2 ARG 80 21.603 29.457 29.457
263 2HH1 ARG 80 2HH2 ARG 80 20.012 28.968 28.968
264 1HH2 ARG 80 2HH1 ARG 80 18.986 28.519 28.519
265 2HH2 ARG 80 1HH1 ARG 80 18.460 28.436 28.436
266 H ILE 81 H ILE 81 26.466 27.487 27.487
267 HA ILE 81 HA ILE 81 26.227 30.133 30.133
268 HB ILE 81 HB ILE 81 28.667 28.287 28.287
269 1HG1 ILE 81 2HG1 ILE 81 28.036 28.422 28.422
270 2HG1 ILE 81 1HG1 ILE 81 29.416 29.454 29.454
271 1HG2 ILE 81 2HG2 ILE 81 28.421 31.336 31.336
272 2HG2 ILE 81 1HG2 ILE 81 29.931 30.445 30.445
273 3HG2 ILE 81 3HG2 ILE 81 28.829 30.299 30.299
274 1HD1 ILE 81 2HD1 ILE 81 27.904 31.468 31.468
275 2HD1 ILE 81 1HD1 ILE 81 26.516 30.420 30.420
276 3HD1 ILE 81 3HD1 ILE 81 27.734 30.582 30.582
277 H GLY 82 H GLY 82 24.524 28.761 28.761
278 1HA GLY 82 2HA GLY 82 25.502 27.234 27.234
279 2HA GLY 82 1HA GLY 82 23.849 27.803 27.803
280 1HN NH2 83 1HT GLY 82 27.063 29.335 29.335
281 2HN NH2 83 2HT GLY 82 26.493 30.410 30.410
Start of MODEL 11
1 1H ACE 50 1HA ACE 50 2.201 -2.142 -2.142
2 2H ACE 50 2HA ACE 50 2.592 -0.510 -0.510
3 3H ACE 50 3HA ACE 50 1.078 -1.264 -1.264
4 H TYR 50 H TYR 50 0.143 -2.302 -2.302
5 HA TYR 50 HA TYR 50 -1.097 -1.894 -1.894
6 1HB TYR 50 2HB TYR 50 1.056 0.220 0.220
7 2HB TYR 50 1HB TYR 50 -0.113 -0.381 -0.381
8 HD1 TYR 50 HD1 TYR 50 0.086 -2.682 -2.682
9 HD2 TYR 50 HD2 TYR 50 2.904 -1.217 -1.217
10 HE1 TYR 50 HE1 TYR 50 1.577 -4.549 -4.549
11 HE2 TYR 50 HE2 TYR 50 4.391 -3.095 -3.095
12 HH TYR 50 HH TYR 50 3.455 -5.707 -5.707
13 H GLY 51 H GLY 51 -0.027 1.312 1.312
14 1HA GLY 51 2HA GLY 51 -2.847 2.327 2.327
15 2HA GLY 51 1HA GLY 51 -1.405 3.334 3.334
16 H ASP 52 H ASP 52 -3.422 1.467 1.467
17 HA ASP 52 HA ASP 52 -2.464 1.495 1.495
18 1HB ASP 52 2HB ASP 52 -4.763 2.219 2.219
19 2HB ASP 52 1HB ASP 52 -4.775 0.936 0.936
20 H THR 53 H THR 53 -3.861 4.645 4.645
21 HA THR 53 HA THR 53 -3.006 6.050 6.050
22 HB THR 53 HB THR 53 -4.785 6.916 6.916
23 HG1 THR 53 HG1 THR 53 -4.148 8.799 8.799
24 1HG2 THR 53 2HG2 THR 53 -3.611 6.315 6.315
25 2HG2 THR 53 1HG2 THR 53 -2.437 7.581 7.581
26 3HG2 THR 53 3HG2 THR 53 -4.118 7.989 7.989
27 H TRP 54 H TRP 54 -1.445 5.562 5.562
28 HA TRP 54 HA TRP 54 0.831 7.247 7.247
29 1HB TRP 54 2HB TRP 54 0.242 4.892 4.892
30 2HB TRP 54 1HB TRP 54 1.918 5.343 5.343
31 HD1 TRP 54 HD1 TRP 54 -1.092 6.410 6.410
32 HE1 TRP 54 HE1 TRP 54 -0.620 8.549 8.549
33 HE3 TRP 54 HE3 TRP 54 3.178 7.514 7.514
34 HZ2 TRP 54 HZ2 TRP 54 1.390 10.491 10.491
35 HZ3 TRP 54 HZ3 TRP 54 4.434 9.574 9.574
36 HH2 TRP 54 HH2 TRP 54 3.522 11.054 11.054
37 H ALA 55 H ALA 55 0.290 3.858 3.858
38 HA ALA 55 HA ALA 55 2.861 3.209 3.209
39 1HB ALA 55 1HB ALA 55 1.148 1.541 1.541
40 2HB ALA 55 3HB ALA 55 0.133 2.047 2.047
41 3HB ALA 55 2HB ALA 55 1.683 1.262 1.262
42 H GLY 56 H GLY 56 -0.068 4.441 4.441
43 1HA GLY 56 2HA GLY 56 0.869 4.412 4.412
44 2HA GLY 56 1HA GLY 56 -0.401 5.477 5.477
45 H VAL 57 H VAL 57 1.016 6.846 6.846
46 HA VAL 57 HA VAL 57 2.431 8.839 8.839
47 HB VAL 57 HB VAL 57 2.140 8.588 8.588
48 1HG1 VAL 57 1HG1 VAL 57 2.942 11.009 11.009
49 2HG1 VAL 57 3HG1 VAL 57 2.695 11.014 11.014
50 3HG1 VAL 57 2HG1 VAL 57 4.024 10.106 10.106
51 1HG2 VAL 57 1HG2 VAL 57 -0.061 8.843 8.843
52 2HG2 VAL 57 3HG2 VAL 57 0.306 10.271 10.271
53 3HG2 VAL 57 2HG2 VAL 57 0.554 10.271 10.271
54 H GLU 58 H GLU 58 3.450 6.333 6.333
55 HA GLU 58 HA GLU 58 6.207 7.215 7.215
56 1HB GLU 58 2HB GLU 58 4.757 5.334 5.334
57 2HB GLU 58 1HB GLU 58 5.549 4.256 4.256
58 1HG GLU 58 2HG GLU 58 6.884 6.228 6.228
59 2HG GLU 58 1HG GLU 58 6.824 4.494 4.494
60 H ALA 59 H ALA 59 4.224 5.859 5.859
61 HA ALA 59 HA ALA 59 6.354 4.615 4.615
62 1HB ALA 59 2HB ALA 59 4.141 3.535 3.535
63 2HB ALA 59 1HB ALA 59 3.387 4.949 4.949
64 3HB ALA 59 3HB ALA 59 4.492 3.980 3.980
65 H ILE 60 H ILE 60 4.403 7.520 7.520
66 HA ILE 60 HA ILE 60 5.362 8.290 8.290
67 HB ILE 60 HB ILE 60 4.195 10.530 10.530
68 1HG1 ILE 60 2HG1 ILE 60 2.524 9.271 9.271
69 2HG1 ILE 60 1HG1 ILE 60 4.099 9.780 9.780
70 1HG2 ILE 60 2HG2 ILE 60 2.567 7.970 7.970
71 2HG2 ILE 60 1HG2 ILE 60 1.934 9.547 9.547
72 3HG2 ILE 60 3HG2 ILE 60 3.167 8.785 8.785
73 1HD1 ILE 60 1HD1 ILE 60 2.113 11.561 11.561
74 2HD1 ILE 60 3HD1 ILE 60 2.489 11.623 11.623
75 3HD1 ILE 60 2HD1 ILE 60 3.712 12.056 12.056
76 H ILE 61 H ILE 61 5.891 8.939 8.939
77 HA ILE 61 HA ILE 61 7.647 11.104 11.104
78 HB ILE 61 HB ILE 61 6.785 9.253 9.253
79 1HG1 ILE 61 2HG1 ILE 61 6.662 11.214 11.214
80 2HG1 ILE 61 1HG1 ILE 61 7.658 12.126 12.126
81 1HG2 ILE 61 2HG2 ILE 61 9.569 10.253 10.253
82 2HG2 ILE 61 1HG2 ILE 61 8.511 9.581 9.581
83 3HG2 ILE 61 3HG2 ILE 61 9.017 8.583 8.583
84 1HD1 ILE 61 2HD1 ILE 61 4.892 10.998 10.998
85 2HD1 ILE 61 1HD1 ILE 61 5.244 12.681 12.681
86 3HD1 ILE 61 3HD1 ILE 61 5.840 11.946 11.946
87 H ARG 62 H ARG 62 8.133 7.681 7.681
88 HA ARG 62 HA ARG 62 11.034 7.793 7.793
89 1HB ARG 62 2HB ARG 62 11.047 5.507 5.507
90 2HB ARG 62 1HB ARG 62 9.485 5.674 5.674
91 1HG ARG 62 2HG ARG 62 8.621 6.186 6.186
92 2HG ARG 62 1HG ARG 62 10.137 5.483 5.483
93 1HD ARG 62 2HD ARG 62 8.116 4.041 4.041
94 2HD ARG 62 1HD ARG 62 8.287 3.808 3.808
95 HE ARG 62 HE ARG 62 10.676 3.315 3.315
96 1HH1 ARG 62 1HH2 ARG 62 7.964 1.604 1.604
97 2HH1 ARG 62 2HH2 ARG 62 8.575 0.262 0.262
98 1HH2 ARG 62 2HH1 ARG 62 11.584 1.880 1.880
99 2HH2 ARG 62 1HH1 ARG 62 10.676 0.428 0.428
100 H ILE 63 H ILE 63 9.047 7.926 7.926
101 HA ILE 63 HA ILE 63 11.424 8.267 8.267
102 HB ILE 63 HB ILE 63 9.532 8.737 8.737
103 1HG1 ILE 63 2HG1 ILE 63 7.392 7.512 7.512
104 2HG1 ILE 63 1HG1 ILE 63 7.785 7.490 7.490
105 1HG2 ILE 63 1HG2 ILE 63 10.889 6.688 6.688
106 2HG2 ILE 63 3HG2 ILE 63 9.855 6.019 6.019
107 3HG2 ILE 63 2HG2 ILE 63 9.226 6.284 6.284
108 1HD1 ILE 63 1HD1 ILE 63 7.337 9.954 9.954
109 2HD1 ILE 63 3HD1 ILE 63 6.253 9.322 9.322
110 3HD1 ILE 63 2HD1 ILE 63 7.774 10.016 10.016
111 H LEU 64 H LEU 64 9.098 10.413 10.413
112 HA LEU 64 HA LEU 64 9.849 12.694 12.694
113 1HB LEU 64 2HB LEU 64 7.602 12.380 12.380
114 2HB LEU 64 1HB LEU 64 8.375 12.128 12.128
115 HG LEU 64 HG LEU 64 9.157 14.337 14.337
116 1HD1 LEU 64 1HD1 LEU 64 7.687 14.700 14.700
117 2HD1 LEU 64 3HD1 LEU 64 8.384 16.020 16.020
118 3HD1 LEU 64 2HD1 LEU 64 9.428 14.804 14.804
119 1HD2 LEU 64 3HD2 LEU 64 6.179 14.147 14.147
120 2HD2 LEU 64 2HD2 LEU 64 6.915 13.878 13.878
121 3HD2 LEU 64 1HD2 LEU 64 6.914 15.486 15.486
122 H GLN 65 H GLN 65 11.083 11.047 11.047
123 HA GLN 65 HA GLN 65 12.760 13.387 13.387
124 1HB GLN 65 2HB GLN 65 12.330 10.609 10.609
125 2HB GLN 65 1HB GLN 65 13.856 11.399 11.399
126 1HG GLN 65 2HG GLN 65 12.282 11.897 11.897
127 2HG GLN 65 1HG GLN 65 12.663 13.370 13.370
128 1HE2 GLN 65 2HE2 GLN 65 9.238 13.413 13.413
129 2HE2 GLN 65 1HE2 GLN 65 10.810 13.511 13.511
130 H GLN 66 H GLN 66 13.187 10.073 10.073
131 HA GLN 66 HA GLN 66 15.932 10.358 10.358
132 1HB GLN 66 2HB GLN 66 13.641 8.681 8.681
133 2HB GLN 66 1HB GLN 66 15.223 8.497 8.497
134 1HG GLN 66 2HG GLN 66 16.220 8.051 8.051
135 2HG GLN 66 1HG GLN 66 14.654 8.308 8.308
136 1HE2 GLN 66 2HE2 GLN 66 13.389 5.131 5.131
137 2HE2 GLN 66 1HE2 GLN 66 12.898 6.743 6.743
138 H LEU 67 H LEU 67 13.196 11.368 11.368
139 HA LEU 67 HA LEU 67 14.931 12.141 12.141
140 1HB LEU 67 2HB LEU 67 11.970 12.671 12.671
141 2HB LEU 67 1HB LEU 67 12.772 13.001 13.001
142 HG LEU 67 HG LEU 67 12.743 10.239 10.239
143 1HD1 LEU 67 3HD1 LEU 67 10.972 11.315 11.315
144 2HD1 LEU 67 2HD1 LEU 67 10.985 9.655 9.655
145 3HD1 LEU 67 1HD1 LEU 67 10.426 10.936 10.936
146 1HD2 LEU 67 2HD2 LEU 67 13.422 11.085 11.085
147 2HD2 LEU 67 1HD2 LEU 67 14.599 10.588 10.588
148 3HD2 LEU 67 3HD2 LEU 67 13.428 9.441 9.441
149 H LEU 68 H LEU 68 13.475 13.720 13.720
150 HA LEU 68 HA LEU 68 14.003 16.400 16.400
151 1HB LEU 68 2HB LEU 68 12.364 16.037 16.037
152 2HB LEU 68 1HB LEU 68 13.501 15.050 15.050
153 HG LEU 68 HG LEU 68 14.914 16.895 16.895
154 1HD1 LEU 68 1HD1 LEU 68 12.771 18.629 18.629
155 2HD1 LEU 68 3HD1 LEU 68 14.125 19.284 19.284
156 3HD1 LEU 68 2HD1 LEU 68 14.420 18.400 18.400
157 1HD2 LEU 68 1HD2 LEU 68 13.189 16.420 16.420
158 2HD2 LEU 68 3HD2 LEU 68 13.425 18.155 18.155
159 3HD2 LEU 68 2HD2 LEU 68 12.026 17.429 17.429
160 H PHE 69 H PHE 69 15.785 13.703 13.703
161 HA PHE 69 HA PHE 69 18.023 15.303 15.303
162 1HB PHE 69 2HB PHE 69 17.938 12.379 12.379
163 2HB PHE 69 1HB PHE 69 19.275 13.108 13.108
164 HD1 PHE 69 HD1 PHE 69 16.747 14.579 14.579
165 HD2 PHE 69 HD2 PHE 69 18.267 10.672 10.672
166 HE1 PHE 69 HE1 PHE 69 15.800 13.780 13.780
167 HE2 PHE 69 HE2 PHE 69 17.312 9.877 9.877
168 HZ PHE 69 HZ PHE 69 16.075 11.424 11.424
169 H ILE 70 H ILE 70 17.297 13.483 13.483
170 HA ILE 70 HA ILE 70 19.714 13.875 13.875
171 HB ILE 70 HB ILE 70 17.016 13.992 13.992
172 1HG1 ILE 70 2HG1 ILE 70 16.780 12.199 12.199
173 2HG1 ILE 70 1HG1 ILE 70 17.147 11.429 11.429
174 1HG2 ILE 70 1HG2 ILE 70 19.118 14.188 14.188
175 2HG2 ILE 70 3HG2 ILE 70 19.704 12.681 12.681
176 3HG2 ILE 70 2HG2 ILE 70 18.282 12.692 12.692
177 1HD1 ILE 70 3HD1 ILE 70 19.544 11.177 11.177
178 2HD1 ILE 70 2HD1 ILE 70 19.060 11.915 11.915
179 3HD1 ILE 70 1HD1 ILE 70 18.362 10.391 10.391
180 H HIS 71 H HIS 71 16.979 16.069 16.069
181 HA HIS 71 HA HIS 71 17.767 18.015 18.015
182 1HB HIS 71 2HB HIS 71 15.683 18.518 18.518
183 2HB HIS 71 1HB HIS 71 16.273 18.038 18.038
184 HD1 HIS 71 HD1 HIS 71 15.592 21.055 21.055
185 HD2 HIS 71 HD2 HIS 71 18.171 19.820 19.820
186 HE1 HIS 71 HE1 HIS 71 16.459 23.078 23.078
187 H PHE 72 H PHE 72 19.016 17.435 17.435
188 HA PHE 72 HA PHE 72 20.782 19.748 19.748
189 1HB PHE 72 2HB PHE 72 19.647 18.488 18.488
190 2HB PHE 72 1HB PHE 72 20.959 17.352 17.352
191 HD1 PHE 72 HD1 PHE 72 22.730 20.227 20.227
192 HD2 PHE 72 HD2 PHE 72 20.591 18.483 18.483
193 HE1 PHE 72 HE1 PHE 72 24.045 21.542 21.542
194 HE2 PHE 72 HE2 PHE 72 21.909 19.802 19.802
195 HZ PHE 72 HZ PHE 72 23.647 21.341 21.341
196 H ARG 73 H ARG 73 20.906 16.602 16.602
197 HA ARG 73 HA ARG 73 23.846 16.381 16.381
198 1HB ARG 73 2HB ARG 73 21.796 14.577 14.577
199 2HB ARG 73 1HB ARG 73 23.457 14.215 14.215
200 1HG ARG 73 2HG ARG 73 22.575 15.221 15.221
201 2HG ARG 73 1HG ARG 73 21.062 14.764 14.764
202 1HD ARG 73 2HD ARG 73 21.870 12.875 12.875
203 2HD ARG 73 1HD ARG 73 21.982 12.465 12.465
204 HE ARG 73 HE ARG 73 24.326 12.420 12.420
205 1HH1 ARG 73 1HH2 ARG 73 25.165 14.938 14.938
206 2HH1 ARG 73 2HH2 ARG 73 25.574 14.822 14.822
207 1HH2 ARG 73 2HH1 ARG 73 23.772 11.837 11.837
208 2HH2 ARG 73 1HH1 ARG 73 24.775 12.984 12.984
209 H ILE 74 H ILE 74 21.139 17.347 17.347
210 HA ILE 74 HA ILE 74 22.372 17.428 17.428
211 HB ILE 74 HB ILE 74 19.625 18.008 18.008
212 1HG1 ILE 74 2HG1 ILE 74 20.501 16.206 16.206
213 2HG1 ILE 74 1HG1 ILE 74 20.372 15.706 15.706
214 1HG2 ILE 74 2HG2 ILE 74 20.009 19.839 19.839
215 2HG2 ILE 74 1HG2 ILE 74 20.377 18.623 18.623
216 3HG2 ILE 74 3HG2 ILE 74 18.765 18.731 18.731
217 1HD1 ILE 74 2HD1 ILE 74 17.922 16.266 16.266
218 2HD1 ILE 74 1HD1 ILE 74 18.052 16.771 16.771
219 3HD1 ILE 74 3HD1 ILE 74 18.315 15.102 15.102
220 H GLY 75 H GLY 75 20.721 19.917 19.917
221 1HA GLY 75 2HA GLY 75 21.535 22.231 22.231
222 2HA GLY 75 1HA GLY 75 21.468 22.057 22.057
223 H CYS 76 H CYS 76 23.424 21.318 21.318
224 HA CYS 76 HA CYS 76 25.621 22.983 22.983
225 1HB CYS 76 2HB CYS 76 25.580 20.400 20.400
226 2HB CYS 76 1HB CYS 76 26.795 21.643 21.643
227 HG CYS 76 HG CYS 76 25.277 23.048 23.048
228 H ARG 77 H ARG 77 25.081 19.754 19.754
229 HA ARG 77 HA ARG 77 27.853 19.459 19.459
230 1HB ARG 77 2HB ARG 77 26.243 17.560 17.560
231 2HB ARG 77 1HB ARG 77 25.408 17.853 17.853
232 1HG ARG 77 2HG ARG 77 27.419 17.295 17.295
233 2HG ARG 77 1HG ARG 77 28.344 17.097 17.097
234 1HD ARG 77 2HD ARG 77 26.768 15.256 15.256
235 2HD ARG 77 1HD ARG 77 25.910 15.437 15.437
236 HE ARG 77 HE ARG 77 27.723 14.400 14.400
237 1HH1 ARG 77 2HH1 ARG 77 30.135 15.485 15.485
238 2HH1 ARG 77 1HH1 ARG 77 30.870 14.440 14.440
239 1HH2 ARG 77 1HH2 ARG 77 27.812 12.900 12.900
240 2HH2 ARG 77 2HH2 ARG 77 29.499 12.919 12.919
241 H HIS 78 H HIS 78 24.839 20.644 20.644
242 HA HIS 78 HA HIS 78 25.629 20.712 20.712
243 1HB HIS 78 2HB HIS 78 23.151 21.540 21.540
244 2HB HIS 78 1HB HIS 78 23.368 22.052 22.052
245 HD1 HIS 78 HD1 HIS 78 23.673 18.762 18.762
246 HD2 HIS 78 HD2 HIS 78 22.333 20.441 20.441
247 HE1 HIS 78 HE1 HIS 78 22.645 16.935 16.935
248 H SER 79 H SER 79 24.411 23.278 23.278
249 HA SER 79 HA SER 79 26.597 25.075 25.075
250 1HB SER 79 2HB SER 79 23.838 25.408 25.408
251 2HB SER 79 1HB SER 79 24.952 26.769 26.769
252 HG SER 79 HG SER 79 26.190 24.550 24.550
253 H ARG 80 H ARG 80 26.819 26.076 26.076
254 HA ARG 80 HA ARG 80 24.500 27.360 27.360
255 1HB ARG 80 2HB ARG 80 24.443 24.843 24.843
256 2HB ARG 80 1HB ARG 80 25.827 25.223 25.223
257 1HG ARG 80 2HG ARG 80 23.921 25.472 25.472
258 2HG ARG 80 1HG ARG 80 24.379 27.113 27.113
259 1HD ARG 80 2HD ARG 80 22.622 27.190 27.190
260 2HD ARG 80 1HD ARG 80 22.146 25.548 25.548
261 HE ARG 80 HE ARG 80 22.125 27.321 27.321
262 1HH1 ARG 80 1HH2 ARG 80 20.064 25.454 25.454
263 2HH1 ARG 80 2HH2 ARG 80 18.668 26.224 26.224
264 1HH2 ARG 80 2HH1 ARG 80 20.557 28.675 28.675
265 2HH2 ARG 80 1HH1 ARG 80 18.954 28.099 28.099
266 H ILE 81 H ILE 81 27.528 26.172 26.172
267 HA ILE 81 HA ILE 81 28.510 28.949 28.949
268 HB ILE 81 HB ILE 81 28.592 26.887 26.887
269 1HG1 ILE 81 2HG1 ILE 81 26.579 29.160 29.160
270 2HG1 ILE 81 1HG1 ILE 81 26.236 27.443 27.443
271 1HG2 ILE 81 3HG2 ILE 81 29.047 29.918 29.918
272 2HG2 ILE 81 2HG2 ILE 81 29.159 28.885 28.885
273 3HG2 ILE 81 1HG2 ILE 81 30.319 28.714 28.714
274 1HD1 ILE 81 1HD1 ILE 81 26.864 27.242 27.242
275 2HD1 ILE 81 3HD1 ILE 81 27.194 28.967 28.967
276 3HD1 ILE 81 2HD1 ILE 81 25.569 28.404 28.404
277 H GLY 82 H GLY 82 30.906 28.896 28.896
278 1HA GLY 82 2HA GLY 82 32.417 26.477 26.477
279 2HA GLY 82 1HA GLY 82 32.497 27.596 27.596
280 1HN NH2 83 1HT GLY 82 34.741 27.099 27.099
281 2HN NH2 83 2HT GLY 82 35.078 28.572 28.572
Start of MODEL 12
1 1H ACE 50 1HA ACE 50 -3.404 -2.115 -2.115
2 2H ACE 50 2HA ACE 50 -3.849 -3.738 -3.738
3 3H ACE 50 3HA ACE 50 -5.097 -2.526 -2.526
4 H TYR 50 H TYR 50 -2.247 -3.154 -3.154
5 HA TYR 50 HA TYR 50 -1.589 -2.335 -2.335
6 1HB TYR 50 2HB TYR 50 -3.673 -4.107 -4.107
7 2HB TYR 50 1HB TYR 50 -4.416 -2.742 -2.742
8 HD1 TYR 50 HD2 TYR 50 -3.496 -1.898 -1.898
9 HD2 TYR 50 HD1 TYR 50 -1.753 -5.253 -5.253
10 HE1 TYR 50 HE2 TYR 50 -2.280 -2.488 -2.488
11 HE2 TYR 50 HE1 TYR 50 -0.543 -5.822 -5.822
12 HH TYR 50 HH TYR 50 -0.160 -3.757 -3.757
13 H GLY 51 H GLY 51 -2.283 -0.268 -0.268
14 1HA GLY 51 2HA GLY 51 -4.079 1.689 1.689
15 2HA GLY 51 1HA GLY 51 -2.631 2.036 2.036
16 H ASP 52 H ASP 52 -3.746 1.464 1.464
17 HA ASP 52 HA ASP 52 -1.555 2.325 2.325
18 1HB ASP 52 2HB ASP 52 -3.496 1.585 1.585
19 2HB ASP 52 1HB ASP 52 -4.503 2.851 2.851
20 H THR 53 H THR 53 -3.801 4.449 4.449
21 HA THR 53 HA THR 53 -2.910 6.844 6.844
22 HB THR 53 HB THR 53 -3.753 6.549 6.549
23 HG1 THR 53 HG1 THR 53 -5.146 6.248 6.248
24 1HG2 THR 53 3HG2 THR 53 -4.497 8.644 8.644
25 2HG2 THR 53 2HG2 THR 53 -4.947 8.674 8.674
26 3HG2 THR 53 1HG2 THR 53 -3.272 8.913 8.913
27 H TRP 54 H TRP 54 -1.527 4.897 4.897
28 HA TRP 54 HA TRP 54 0.627 6.866 6.866
29 1HB TRP 54 2HB TRP 54 -0.263 4.307 4.307
30 2HB TRP 54 1HB TRP 54 1.444 4.704 4.704
31 HD1 TRP 54 HD1 TRP 54 -1.822 5.644 5.644
32 HE1 TRP 54 HE1 TRP 54 -1.506 7.578 7.578
33 HE3 TRP 54 HE3 TRP 54 2.831 6.933 6.933
34 HZ2 TRP 54 HZ2 TRP 54 0.459 9.404 9.404
35 HZ3 TRP 54 HZ3 TRP 54 3.940 8.842 8.842
36 HH2 TRP 54 HH2 TRP 54 2.748 10.073 10.073
37 H ALA 55 H ALA 55 0.311 3.531 3.531
38 HA ALA 55 HA ALA 55 2.984 3.087 3.087
39 1HB ALA 55 2HB ALA 55 1.361 1.269 1.269
40 2HB ALA 55 1HB ALA 55 0.425 1.784 1.784
41 3HB ALA 55 3HB ALA 55 2.043 1.144 1.144
42 H GLY 56 H GLY 56 0.245 4.090 4.090
43 1HA GLY 56 2HA GLY 56 1.692 4.149 4.149
44 2HA GLY 56 1HA GLY 56 0.179 5.006 5.006
45 H VAL 57 H VAL 57 1.010 6.528 6.528
46 HA VAL 57 HA VAL 57 2.393 8.667 8.667
47 HB VAL 57 HB VAL 57 1.496 8.463 8.463
48 1HG1 VAL 57 1HG1 VAL 57 2.339 10.925 10.925
49 2HG1 VAL 57 3HG1 VAL 57 1.746 10.948 10.948
50 3HG1 VAL 57 2HG1 VAL 57 3.292 10.212 10.212
51 1HG2 VAL 57 1HG2 VAL 57 0.249 9.857 9.857
52 2HG2 VAL 57 3HG2 VAL 57 -0.355 8.378 8.378
53 3HG2 VAL 57 2HG2 VAL 57 -0.402 9.877 9.877
54 H GLU 58 H GLU 58 3.297 6.346 6.346
55 HA GLU 58 HA GLU 58 5.877 7.588 7.588
56 1HB GLU 58 2HB GLU 58 4.410 5.161 5.161
57 2HB GLU 58 1HB GLU 58 6.075 4.784 4.784
58 1HG GLU 58 2HG GLU 58 5.154 7.135 7.135
59 2HG GLU 58 1HG GLU 58 5.566 5.555 5.555
60 H ALA 59 H ALA 59 4.513 5.651 5.651
61 HA ALA 59 HA ALA 59 7.039 4.615 4.615
62 1HB ALA 59 3HB ALA 59 4.950 3.246 3.246
63 2HB ALA 59 2HB ALA 59 4.181 4.504 4.504
64 3HB ALA 59 1HB ALA 59 5.537 3.615 3.615
65 H ILE 60 H ILE 60 4.604 7.058 7.058
66 HA ILE 60 HA ILE 60 6.008 7.783 7.783
67 HB ILE 60 HB ILE 60 4.523 9.847 9.847
68 1HG1 ILE 60 2HG1 ILE 60 2.765 8.698 8.698
69 2HG1 ILE 60 1HG1 ILE 60 4.163 9.515 9.515
70 1HG2 ILE 60 1HG2 ILE 60 3.117 7.151 7.151
71 2HG2 ILE 60 3HG2 ILE 60 2.432 8.580 8.580
72 3HG2 ILE 60 2HG2 ILE 60 3.839 7.809 7.809
73 1HD1 ILE 60 1HD1 ILE 60 2.168 10.721 10.721
74 2HD1 ILE 60 3HD1 ILE 60 2.334 11.143 11.143
75 3HD1 ILE 60 2HD1 ILE 60 3.614 11.533 11.533
76 H ILE 61 H ILE 61 5.901 8.671 8.671
77 HA ILE 61 HA ILE 61 7.367 11.041 11.041
78 HB ILE 61 HB ILE 61 6.720 9.058 9.058
79 1HG1 ILE 61 2HG1 ILE 61 6.736 12.103 12.103
80 2HG1 ILE 61 1HG1 ILE 61 5.362 11.103 11.103
81 1HG2 ILE 61 3HG2 ILE 61 9.110 10.765 10.765
82 2HG2 ILE 61 2HG2 ILE 61 8.181 9.848 9.848
83 3HG2 ILE 61 1HG2 ILE 61 9.012 9.008 9.008
84 1HD1 ILE 61 3HD1 ILE 61 5.375 10.105 10.105
85 2HD1 ILE 61 2HD1 ILE 61 6.708 11.155 11.155
86 3HD1 ILE 61 1HD1 ILE 61 5.153 11.846 11.846
87 H ARG 62 H ARG 62 8.295 7.773 7.773
88 HA ARG 62 HA ARG 62 11.130 8.310 8.310
89 1HB ARG 62 2HB ARG 62 10.074 6.003 6.003
90 2HB ARG 62 1HB ARG 62 9.984 5.935 5.935
91 1HG ARG 62 2HG ARG 62 12.409 6.144 6.144
92 2HG ARG 62 1HG ARG 62 12.590 6.512 6.512
93 1HD ARG 62 2HD ARG 62 13.231 4.186 4.186
94 2HD ARG 62 1HD ARG 62 11.754 4.216 4.216
95 HE ARG 62 HE ARG 62 11.377 4.048 4.048
96 1HH1 ARG 62 1HH2 ARG 62 9.159 3.076 3.076
97 2HH1 ARG 62 2HH2 ARG 62 9.383 1.399 1.399
98 1HH2 ARG 62 2HH1 ARG 62 12.891 1.703 1.703
99 2HH2 ARG 62 1HH1 ARG 62 11.606 0.581 0.581
100 H ILE 63 H ILE 63 9.301 7.692 7.692
101 HA ILE 63 HA ILE 63 11.535 8.355 8.355
102 HB ILE 63 HB ILE 63 9.663 8.440 8.440
103 1HG1 ILE 63 2HG1 ILE 63 7.611 7.061 7.061
104 2HG1 ILE 63 1HG1 ILE 63 7.961 7.380 7.380
105 1HG2 ILE 63 3HG2 ILE 63 10.184 5.907 5.907
106 2HG2 ILE 63 2HG2 ILE 63 9.558 5.956 5.956
107 3HG2 ILE 63 1HG2 ILE 63 11.172 6.543 6.543
108 1HD1 ILE 63 1HD1 ILE 63 7.424 9.469 9.469
109 2HD1 ILE 63 3HD1 ILE 63 6.301 8.964 8.964
110 3HD1 ILE 63 2HD1 ILE 63 7.734 9.843 9.843
111 H LEU 64 H LEU 64 8.978 10.310 10.310
112 HA LEU 64 HA LEU 64 9.419 12.530 12.530
113 1HB LEU 64 2HB LEU 64 7.307 12.141 12.141
114 2HB LEU 64 1HB LEU 64 8.204 12.016 12.016
115 HG LEU 64 HG LEU 64 8.802 14.288 14.288
116 1HD1 LEU 64 1HD1 LEU 64 7.163 14.398 14.398
117 2HD1 LEU 64 3HD1 LEU 64 7.793 15.812 15.812
118 3HD1 LEU 64 2HD1 LEU 64 8.899 14.655 14.655
119 1HD2 LEU 64 2HD2 LEU 64 6.629 13.660 13.660
120 2HD2 LEU 64 1HD2 LEU 64 6.467 15.244 15.244
121 3HD2 LEU 64 3HD2 LEU 64 5.810 13.837 13.837
122 H GLN 65 H GLN 65 10.904 11.267 11.267
123 HA GLN 65 HA GLN 65 12.488 13.732 13.732
124 1HB GLN 65 2HB GLN 65 12.252 11.058 11.058
125 2HB GLN 65 1HB GLN 65 13.765 11.924 11.924
126 1HG GLN 65 2HG GLN 65 12.399 12.619 12.619
127 2HG GLN 65 1HG GLN 65 12.398 13.965 13.965
128 1HE2 GLN 65 2HE2 GLN 65 8.864 13.188 13.188
129 2HE2 GLN 65 1HE2 GLN 65 10.295 13.328 13.328
130 H GLN 66 H GLN 66 13.076 10.392 10.392
131 HA GLN 66 HA GLN 66 15.762 10.605 10.605
132 1HB GLN 66 2HB GLN 66 13.444 8.910 8.910
133 2HB GLN 66 1HB GLN 66 15.011 8.622 8.622
134 1HG GLN 66 2HG GLN 66 15.925 8.248 8.248
135 2HG GLN 66 1HG GLN 66 14.288 8.415 8.415
136 1HE2 GLN 66 2HE2 GLN 66 13.581 5.305 5.305
137 2HE2 GLN 66 1HE2 GLN 66 13.135 6.919 6.919
138 H LEU 67 H LEU 67 12.931 11.332 11.332
139 HA LEU 67 HA LEU 67 14.538 11.859 11.859
140 1HB LEU 67 2HB LEU 67 11.603 12.472 12.472
141 2HB LEU 67 1HB LEU 67 12.335 12.553 12.553
142 HG LEU 67 HG LEU 67 12.294 9.994 9.994
143 1HD1 LEU 67 1HD1 LEU 67 10.426 10.855 10.855
144 2HD1 LEU 67 3HD1 LEU 67 10.416 9.276 9.276
145 3HD1 LEU 67 2HD1 LEU 67 9.966 10.698 10.698
146 1HD2 LEU 67 1HD2 LEU 67 12.881 10.407 10.407
147 2HD2 LEU 67 3HD2 LEU 67 14.036 9.963 9.963
148 3HD2 LEU 67 2HD2 LEU 67 12.764 8.856 8.856
149 H LEU 68 H LEU 68 12.996 13.718 13.718
150 HA LEU 68 HA LEU 68 13.521 16.271 16.271
151 1HB LEU 68 2HB LEU 68 11.854 16.091 16.091
152 2HB LEU 68 1HB LEU 68 12.973 15.222 15.222
153 HG LEU 68 HG LEU 68 14.333 17.101 17.101
154 1HD1 LEU 68 2HD1 LEU 68 12.279 18.663 18.663
155 2HD1 LEU 68 1HD1 LEU 68 13.590 19.416 19.416
156 3HD1 LEU 68 3HD1 LEU 68 13.952 18.367 18.367
157 1HD2 LEU 68 1HD2 LEU 68 11.392 17.695 17.695
158 2HD2 LEU 68 3HD2 LEU 68 12.504 16.787 16.787
159 3HD2 LEU 68 2HD2 LEU 68 12.736 18.512 18.512
160 H PHE 69 H PHE 69 15.445 13.782 13.782
161 HA PHE 69 HA PHE 69 17.556 15.538 15.538
162 1HB PHE 69 2HB PHE 69 17.651 12.617 12.617
163 2HB PHE 69 1HB PHE 69 19.004 13.441 13.441
164 HD1 PHE 69 HD2 PHE 69 16.468 14.800 14.800
165 HD2 PHE 69 HD1 PHE 69 18.262 11.003 11.003
166 HE1 PHE 69 HE2 PHE 69 15.731 14.018 14.018
167 HE2 PHE 69 HE1 PHE 69 17.512 10.224 10.224
168 HZ PHE 69 HZ PHE 69 16.244 11.726 11.726
169 H ILE 70 H ILE 70 16.722 13.969 13.969
170 HA ILE 70 HA ILE 70 19.008 14.180 14.180
171 HB ILE 70 HB ILE 70 16.162 14.818 14.818
172 1HG1 ILE 70 2HG1 ILE 70 17.598 12.117 12.117
173 2HG1 ILE 70 1HG1 ILE 70 16.646 12.559 12.559
174 1HG2 ILE 70 3HG2 ILE 70 18.562 13.735 13.735
175 2HG2 ILE 70 2HG2 ILE 70 16.950 13.985 13.985
176 3HG2 ILE 70 1HG2 ILE 70 17.912 15.354 15.354
177 1HD1 ILE 70 2HD1 ILE 70 14.698 12.973 12.973
178 2HD1 ILE 70 1HD1 ILE 70 15.596 12.456 12.456
179 3HD1 ILE 70 3HD1 ILE 70 15.297 11.323 11.323
180 H HIS 71 H HIS 71 16.646 16.736 16.736
181 HA HIS 71 HA HIS 71 17.661 18.741 18.741
182 1HB HIS 71 2HB HIS 71 15.723 19.426 19.426
183 2HB HIS 71 1HB HIS 71 16.207 18.690 18.690
184 HD1 HIS 71 HD1 HIS 71 16.181 21.965 21.965
185 HD2 HIS 71 HD2 HIS 71 18.255 20.003 20.003
186 HE1 HIS 71 HE1 HIS 71 17.355 23.661 23.661
187 H PHE 72 H PHE 72 18.784 17.818 17.818
188 HA PHE 72 HA PHE 72 20.862 19.804 19.804
189 1HB PHE 72 2HB PHE 72 19.794 18.467 18.467
190 2HB PHE 72 1HB PHE 72 20.679 17.067 17.067
191 HD1 PHE 72 HD2 PHE 72 21.020 20.400 20.400
192 HD2 PHE 72 HD1 PHE 72 23.087 16.866 16.866
193 HE1 PHE 72 HE2 PHE 72 22.983 21.107 21.107
194 HE2 PHE 72 HE1 PHE 72 25.038 17.572 17.572
195 HZ PHE 72 HZ PHE 72 24.998 19.697 19.697
196 H ARG 73 H ARG 73 20.685 16.794 16.794
197 HA ARG 73 HA ARG 73 23.578 16.462 16.462
198 1HB ARG 73 2HB ARG 73 21.260 14.925 14.925
199 2HB ARG 73 1HB ARG 73 22.882 14.315 14.315
200 1HG ARG 73 2HG ARG 73 22.269 15.091 15.091
201 2HG ARG 73 1HG ARG 73 20.673 14.921 14.921
202 1HD ARG 73 2HD ARG 73 22.679 12.637 12.637
203 2HD ARG 73 1HD ARG 73 21.523 12.820 12.820
204 HE ARG 73 HE ARG 73 20.554 12.608 12.608
205 1HH1 ARG 73 2HH1 ARG 73 18.393 12.678 12.678
206 2HH1 ARG 73 1HH1 ARG 73 18.089 11.071 11.071
207 1HH2 ARG 73 1HH2 ARG 73 21.376 10.067 10.067
208 2HH2 ARG 73 2HH2 ARG 73 19.897 9.503 9.503
209 H ILE 74 H ILE 74 20.826 17.462 17.462
210 HA ILE 74 HA ILE 74 22.052 17.875 17.875
211 HB ILE 74 HB ILE 74 19.451 18.498 18.498
212 1HG1 ILE 74 2HG1 ILE 74 20.161 17.236 17.236
213 2HG1 ILE 74 1HG1 ILE 74 19.760 16.402 16.402
214 1HG2 ILE 74 2HG2 ILE 74 20.138 19.923 19.923
215 2HG2 ILE 74 1HG2 ILE 74 18.556 19.897 19.897
216 3HG2 ILE 74 3HG2 ILE 74 19.897 20.686 20.686
217 1HD1 ILE 74 2HD1 ILE 74 17.442 17.392 17.392
218 2HD1 ILE 74 1HD1 ILE 74 17.852 18.178 18.178
219 3HD1 ILE 74 3HD1 ILE 74 17.812 16.434 16.434
220 H GLY 75 H GLY 75 21.382 20.094 20.094
221 1HA GLY 75 2HA GLY 75 22.424 22.454 22.454
222 2HA GLY 75 1HA GLY 75 22.438 22.175 22.175
223 H CYS 76 H CYS 76 24.032 20.208 20.208
224 HA CYS 76 HA CYS 76 26.656 21.199 21.199
225 1HB CYS 76 2HB CYS 76 25.738 18.323 18.323
226 2HB CYS 76 1HB CYS 76 27.368 18.885 18.885
227 HG CYS 76 HG CYS 76 26.682 19.877 19.877
228 H ARG 77 H ARG 77 25.111 18.744 18.744
229 HA ARG 77 HA ARG 77 27.524 18.379 18.379
230 1HB ARG 77 2HB ARG 77 25.950 17.143 17.143
231 2HB ARG 77 1HB ARG 77 25.771 16.620 16.620
232 1HG ARG 77 2HG ARG 77 23.886 18.128 18.128
233 2HG ARG 77 1HG ARG 77 24.110 18.565 18.565
234 1HD ARG 77 2HD ARG 77 23.611 15.709 15.709
235 2HD ARG 77 1HD ARG 77 22.412 16.694 16.694
236 HE ARG 77 HE ARG 77 24.587 15.274 15.274
237 1HH1 ARG 77 1HH2 ARG 77 21.762 16.615 16.615
238 2HH1 ARG 77 2HH2 ARG 77 22.202 17.460 17.460
239 1HH2 ARG 77 2HH1 ARG 77 25.638 16.964 16.964
240 2HH2 ARG 77 1HH1 ARG 77 24.493 17.661 17.661
241 H HIS 78 H HIS 78 25.269 20.927 20.927
242 HA HIS 78 HA HIS 78 25.628 21.568 21.568
243 1HB HIS 78 2HB HIS 78 24.129 22.865 22.865
244 2HB HIS 78 1HB HIS 78 24.514 23.849 23.849
245 HD1 HIS 78 HD1 HIS 78 23.229 20.320 20.320
246 HD2 HIS 78 HD2 HIS 78 22.552 23.722 23.722
247 HE1 HIS 78 HE1 HIS 78 21.363 19.866 19.866
248 H SER 79 H SER 79 26.817 23.034 23.034
249 HA SER 79 HA SER 79 29.398 23.655 23.655
250 1HB SER 79 2HB SER 79 28.664 25.058 25.058
251 2HB SER 79 1HB SER 79 27.520 25.939 25.939
252 HG SER 79 HG SER 79 30.253 26.125 26.125
253 H ARG 80 H ARG 80 26.635 25.281 25.281
254 HA ARG 80 HA ARG 80 26.335 26.552 26.552
255 1HB ARG 80 2HB ARG 80 26.767 24.051 24.051
256 2HB ARG 80 1HB ARG 80 28.338 24.615 24.615
257 1HG ARG 80 2HG ARG 80 26.917 24.797 24.797
258 2HG ARG 80 1HG ARG 80 27.094 26.441 26.441
259 1HD ARG 80 2HD ARG 80 24.875 25.939 25.939
260 2HD ARG 80 1HD ARG 80 24.719 24.581 24.581
261 HE ARG 80 HE ARG 80 24.884 26.309 26.309
262 1HH1 ARG 80 1HH2 ARG 80 25.334 28.573 28.573
263 2HH1 ARG 80 2HH2 ARG 80 23.759 29.287 29.287
264 1HH2 ARG 80 2HH1 ARG 80 22.210 26.446 26.446
265 2HH2 ARG 80 1HH1 ARG 80 21.922 28.029 28.029
266 H ILE 81 H ILE 81 27.772 27.969 27.969
267 HA ILE 81 HA ILE 81 29.151 29.851 29.851
268 HB ILE 81 HB ILE 81 29.978 29.158 29.158
269 1HG1 ILE 81 2HG1 ILE 81 27.556 30.850 30.850
270 2HG1 ILE 81 1HG1 ILE 81 27.410 29.216 29.216
271 1HG2 ILE 81 2HG2 ILE 81 31.250 31.019 31.019
272 2HG2 ILE 81 1HG2 ILE 81 29.747 31.844 31.844
273 3HG2 ILE 81 3HG2 ILE 81 30.277 31.636 31.636
274 1HD1 ILE 81 3HD1 ILE 81 28.430 29.878 29.878
275 2HD1 ILE 81 2HD1 ILE 81 28.546 31.543 31.543
276 3HD1 ILE 81 1HD1 ILE 81 26.975 30.802 30.802
277 H GLY 82 H GLY 82 30.071 26.881 26.881
278 1HA GLY 82 2HA GLY 82 32.986 27.146 27.146
279 2HA GLY 82 1HA GLY 82 32.128 25.718 25.718
280 1HN NH2 83 1HT GLY 82 30.728 27.886 27.886
281 2HN NH2 83 2HT GLY 82 31.817 27.967 27.967
Start of MODEL 13
1 1H ACE 50 1HA ACE 50 -2.167 -1.621 -1.621
2 2H ACE 50 2HA ACE 50 -2.700 -1.336 -1.336
3 3H ACE 50 3HA ACE 50 -2.829 -0.054 -0.054
4 H TYR 50 H TYR 50 -0.128 -2.243 -2.243
5 HA TYR 50 HA TYR 50 1.730 0.019 0.019
6 1HB TYR 50 2HB TYR 50 2.159 -2.974 -2.974
7 2HB TYR 50 1HB TYR 50 3.454 -1.798 -1.798
8 HD1 TYR 50 HD2 TYR 50 0.837 -3.439 -3.439
9 HD2 TYR 50 HD1 TYR 50 4.141 -0.743 -0.743
10 HE1 TYR 50 HE2 TYR 50 0.904 -3.513 -3.513
11 HE2 TYR 50 HE1 TYR 50 4.197 -0.826 -0.826
12 HH TYR 50 HH TYR 50 3.491 -2.345 -2.345
13 H GLY 51 H GLY 51 0.102 0.575 0.575
14 1HA GLY 51 2HA GLY 51 1.626 1.191 1.191
15 2HA GLY 51 1HA GLY 51 1.222 -0.480 -0.480
16 H ASP 52 H ASP 52 -0.174 2.683 2.683
17 HA ASP 52 HA ASP 52 -2.501 1.890 1.890
18 1HB ASP 52 2HB ASP 52 -3.027 2.110 2.110
19 2HB ASP 52 1HB ASP 52 -2.539 3.790 3.790
20 H THR 53 H THR 53 -2.698 5.134 5.134
21 HA THR 53 HA THR 53 -2.159 6.156 6.156
22 HB THR 53 HB THR 53 -3.398 7.433 7.433
23 HG1 THR 53 HG1 THR 53 -1.666 9.329 9.329
24 1HG2 THR 53 3HG2 THR 53 -1.866 6.819 6.819
25 2HG2 THR 53 2HG2 THR 53 -0.625 7.853 7.853
26 3HG2 THR 53 1HG2 THR 53 -2.142 8.540 8.540
27 H TRP 54 H TRP 54 0.055 5.533 5.533
28 HA TRP 54 HA TRP 54 2.319 6.968 6.968
29 1HB TRP 54 2HB TRP 54 1.885 5.010 5.010
30 2HB TRP 54 1HB TRP 54 3.498 5.004 5.004
31 HD1 TRP 54 HD1 TRP 54 1.305 7.135 7.135
32 HE1 TRP 54 HE1 TRP 54 2.526 9.231 9.231
33 HE3 TRP 54 HE3 TRP 54 5.176 6.729 6.729
34 HZ2 TRP 54 HZ2 TRP 54 4.830 10.539 10.539
35 HZ3 TRP 54 HZ3 TRP 54 6.940 8.481 8.481
36 HH2 TRP 54 HH2 TRP 54 6.760 10.386 10.386
37 H ALA 55 H ALA 55 1.091 3.733 3.733
38 HA ALA 55 HA ALA 55 3.376 2.720 2.720
39 1HB ALA 55 1HB ALA 55 1.638 1.262 1.262
40 2HB ALA 55 3HB ALA 55 0.459 1.918 1.918
41 3HB ALA 55 2HB ALA 55 1.812 0.957 0.957
42 H GLY 56 H GLY 56 0.429 4.361 4.361
43 1HA GLY 56 2HA GLY 56 0.881 4.135 4.135
44 2HA GLY 56 1HA GLY 56 -0.341 5.146 5.146
45 H VAL 57 H VAL 57 1.251 6.654 6.654
46 HA VAL 57 HA VAL 57 2.286 8.581 8.581
47 HB VAL 57 HB VAL 57 2.025 8.552 8.552
48 1HG1 VAL 57 1HG1 VAL 57 2.614 10.924 10.924
49 2HG1 VAL 57 3HG1 VAL 57 2.286 11.004 11.004
50 3HG1 VAL 57 2HG1 VAL 57 3.737 10.214 10.214
51 1HG2 VAL 57 3HG2 VAL 57 -0.138 8.418 8.418
52 2HG2 VAL 57 2HG2 VAL 57 0.012 9.955 9.955
53 3HG2 VAL 57 1HG2 VAL 57 0.295 9.842 9.842
54 H GLU 58 H GLU 58 3.837 6.526 6.526
55 HA GLU 58 HA GLU 58 6.362 7.924 7.924
56 1HB GLU 58 2HB GLU 58 5.745 6.089 6.089
57 2HB GLU 58 1HB GLU 58 5.905 4.910 4.910
58 1HG GLU 58 2HG GLU 58 8.346 6.056 6.056
59 2HG GLU 58 1HG GLU 58 7.978 6.499 6.499
60 H ALA 59 H ALA 59 4.643 5.654 5.654
61 HA ALA 59 HA ALA 59 6.684 4.801 4.801
62 1HB ALA 59 3HB ALA 59 4.652 3.447 3.447
63 2HB ALA 59 2HB ALA 59 3.641 4.710 4.710
64 3HB ALA 59 1HB ALA 59 4.768 3.843 3.843
65 H ILE 60 H ILE 60 4.241 7.366 7.366
66 HA ILE 60 HA ILE 60 5.068 8.001 8.001
67 HB ILE 60 HB ILE 60 3.548 10.039 10.039
68 1HG1 ILE 60 2HG1 ILE 60 2.169 8.798 8.798
69 2HG1 ILE 60 1HG1 ILE 60 3.661 9.621 9.621
70 1HG2 ILE 60 1HG2 ILE 60 2.333 7.276 7.276
71 2HG2 ILE 60 3HG2 ILE 60 1.460 8.668 8.668
72 3HG2 ILE 60 2HG2 ILE 60 2.778 7.976 7.976
73 1HD1 ILE 60 3HD1 ILE 60 1.362 10.874 10.874
74 2HD1 ILE 60 2HD1 ILE 60 1.797 11.202 11.202
75 3HD1 ILE 60 1HD1 ILE 60 2.888 11.668 11.668
76 H ILE 61 H ILE 61 5.617 9.068 9.068
77 HA ILE 61 HA ILE 61 6.953 11.394 11.394
78 HB ILE 61 HB ILE 61 6.169 10.236 10.236
79 1HG1 ILE 61 2HG1 ILE 61 7.060 12.974 12.974
80 2HG1 ILE 61 1HG1 ILE 61 5.430 12.382 12.382
81 1HG2 ILE 61 3HG2 ILE 61 9.056 11.145 11.145
82 2HG2 ILE 61 2HG2 ILE 61 8.008 10.778 10.778
83 3HG2 ILE 61 1HG2 ILE 61 8.445 9.513 9.513
84 1HD1 ILE 61 3HD1 ILE 61 5.678 12.159 12.159
85 2HD1 ILE 61 2HD1 ILE 61 7.315 12.793 12.793
86 3HD1 ILE 61 1HD1 ILE 61 5.949 13.809 13.809
87 H ARG 62 H ARG 62 7.895 8.074 8.074
88 HA ARG 62 HA ARG 62 10.706 8.486 8.486
89 1HB ARG 62 2HB ARG 62 9.032 6.136 6.136
90 2HB ARG 62 1HB ARG 62 10.714 6.075 6.075
91 1HG ARG 62 2HG ARG 62 11.368 6.554 6.554
92 2HG ARG 62 1HG ARG 62 9.691 6.412 6.412
93 1HD ARG 62 2HD ARG 62 10.739 4.260 4.260
94 2HD ARG 62 1HD ARG 62 9.729 4.042 4.042
95 HE ARG 62 HE ARG 62 11.849 4.363 4.363
96 1HH1 ARG 62 1HH2 ARG 62 14.102 4.911 4.911
97 2HH1 ARG 62 2HH2 ARG 62 14.746 3.559 3.559
98 1HH2 ARG 62 2HH1 ARG 62 11.649 1.934 1.934
99 2HH2 ARG 62 1HH1 ARG 62 13.321 1.801 1.801
100 H ILE 63 H ILE 63 8.985 7.700 7.700
101 HA ILE 63 HA ILE 63 11.326 8.194 8.194
102 HB ILE 63 HB ILE 63 9.486 8.027 8.027
103 1HG1 ILE 63 2HG1 ILE 63 7.552 6.560 6.560
104 2HG1 ILE 63 1HG1 ILE 63 7.879 6.933 6.933
105 1HG2 ILE 63 1HG2 ILE 63 11.167 6.303 6.303
106 2HG2 ILE 63 3HG2 ILE 63 10.192 5.678 5.678
107 3HG2 ILE 63 2HG2 ILE 63 9.618 5.558 5.558
108 1HD1 ILE 63 3HD1 ILE 63 7.169 8.938 8.938
109 2HD1 ILE 63 2HD1 ILE 63 6.108 8.359 8.359
110 3HD1 ILE 63 1HD1 ILE 63 7.481 9.346 9.346
111 H LEU 64 H LEU 64 8.669 10.287 10.287
112 HA LEU 64 HA LEU 64 9.221 12.216 12.216
113 1HB LEU 64 2HB LEU 64 7.019 12.020 12.020
114 2HB LEU 64 1HB LEU 64 7.779 12.107 12.107
115 HG LEU 64 HG LEU 64 8.437 14.348 14.348
116 1HD1 LEU 64 3HD1 LEU 64 6.978 14.079 14.079
117 2HD1 LEU 64 2HD1 LEU 64 7.587 15.596 15.596
118 3HD1 LEU 64 1HD1 LEU 64 8.708 14.331 14.331
119 1HD2 LEU 64 2HD2 LEU 64 5.477 13.845 13.845
120 2HD2 LEU 64 1HD2 LEU 64 6.200 13.904 13.904
121 3HD2 LEU 64 3HD2 LEU 64 6.122 15.360 15.360
122 H GLN 65 H GLN 65 10.453 11.449 11.449
123 HA GLN 65 HA GLN 65 11.991 13.978 13.978
124 1HB GLN 65 2HB GLN 65 11.648 11.571 11.571
125 2HB GLN 65 1HB GLN 65 13.041 12.600 12.600
126 1HG GLN 65 2HG GLN 65 10.899 13.190 13.190
127 2HG GLN 65 1HG GLN 65 11.718 14.511 14.511
128 1HE2 GLN 65 2HE2 GLN 65 8.024 13.454 13.454
129 2HE2 GLN 65 1HE2 GLN 65 8.878 12.332 12.332
130 H GLN 66 H GLN 66 12.661 10.524 10.524
131 HA GLN 66 HA GLN 66 15.406 10.687 10.687
132 1HB GLN 66 2HB GLN 66 13.223 8.812 8.812
133 2HB GLN 66 1HB GLN 66 14.898 8.436 8.436
134 1HG GLN 66 2HG GLN 66 15.434 8.425 8.425
135 2HG GLN 66 1HG GLN 66 13.794 8.891 8.891
136 1HE2 GLN 66 2HE2 GLN 66 13.147 5.383 5.383
137 2HE2 GLN 66 1HE2 GLN 66 13.111 6.875 6.875
138 H LEU 67 H LEU 67 12.786 11.043 11.043
139 HA LEU 67 HA LEU 67 14.757 11.289 11.289
140 1HB LEU 67 2HB LEU 67 11.723 11.705 11.705
141 2HB LEU 67 1HB LEU 67 12.685 11.580 11.580
142 HG LEU 67 HG LEU 67 12.497 9.365 9.365
143 1HD1 LEU 67 2HD1 LEU 67 10.325 9.702 9.702
144 2HD1 LEU 67 1HD1 LEU 67 11.136 9.558 9.558
145 3HD1 LEU 67 3HD1 LEU 67 11.057 8.179 8.179
146 1HD2 LEU 67 3HD2 LEU 67 13.663 9.292 9.292
147 2HD2 LEU 67 2HD2 LEU 67 14.595 9.251 9.251
148 3HD2 LEU 67 1HD2 LEU 67 13.526 7.924 7.924
149 H LEU 68 H LEU 68 12.788 13.445 13.445
150 HA LEU 68 HA LEU 68 13.343 15.760 15.760
151 1HB LEU 68 2HB LEU 68 11.526 15.831 15.831
152 2HB LEU 68 1HB LEU 68 12.582 15.219 15.219
153 HG LEU 68 HG LEU 68 13.879 17.187 17.187
154 1HD1 LEU 68 2HD1 LEU 68 11.801 18.303 18.303
155 2HD1 LEU 68 1HD1 LEU 68 13.050 19.279 19.279
156 3HD1 LEU 68 3HD1 LEU 68 13.500 18.019 18.019
157 1HD2 LEU 68 3HD2 LEU 68 11.989 17.046 17.046
158 2HD2 LEU 68 2HD2 LEU 68 12.140 18.717 18.717
159 3HD2 LEU 68 1HD2 LEU 68 10.884 17.695 17.695
160 H PHE 69 H PHE 69 15.099 13.693 13.693
161 HA PHE 69 HA PHE 69 17.069 15.599 15.599
162 1HB PHE 69 2HB PHE 69 17.387 12.604 12.604
163 2HB PHE 69 1HB PHE 69 18.626 13.575 13.575
164 HD1 PHE 69 HD2 PHE 69 15.892 15.010 15.010
165 HD2 PHE 69 HD1 PHE 69 17.858 11.226 11.226
166 HE1 PHE 69 HE2 PHE 69 14.993 14.439 14.439
167 HE2 PHE 69 HE1 PHE 69 16.942 10.662 10.662
168 HZ PHE 69 HZ PHE 69 15.504 12.263 12.263
169 H ILE 70 H ILE 70 16.599 13.839 13.839
170 HA ILE 70 HA ILE 70 19.167 14.137 14.137
171 HB ILE 70 HB ILE 70 16.358 14.189 14.189
172 1HG1 ILE 70 2HG1 ILE 70 17.399 12.198 12.198
173 2HG1 ILE 70 1HG1 ILE 70 18.813 12.390 12.390
174 1HG2 ILE 70 2HG2 ILE 70 18.847 14.654 14.654
175 2HG2 ILE 70 1HG2 ILE 70 17.235 14.319 14.319
176 3HG2 ILE 70 3HG2 ILE 70 17.544 15.805 15.805
177 1HD1 ILE 70 2HD1 ILE 70 17.415 11.987 11.987
178 2HD1 ILE 70 1HD1 ILE 70 16.031 11.849 11.849
179 3HD1 ILE 70 3HD1 ILE 70 17.315 10.657 10.657
180 H HIS 71 H HIS 71 16.685 16.602 16.602
181 HA HIS 71 HA HIS 71 17.892 18.642 18.642
182 1HB HIS 71 2HB HIS 71 15.783 19.331 19.331
183 2HB HIS 71 1HB HIS 71 15.892 18.489 18.489
184 HD1 HIS 71 HD1 HIS 71 16.030 21.864 21.864
185 HD2 HIS 71 HD2 HIS 71 17.683 19.707 19.707
186 HE1 HIS 71 HE1 HIS 71 16.838 23.466 23.466
187 H PHE 72 H PHE 72 18.505 17.654 17.654
188 HA PHE 72 HA PHE 72 20.443 19.767 19.767
189 1HB PHE 72 2HB PHE 72 19.104 18.632 18.632
190 2HB PHE 72 1HB PHE 72 19.963 17.138 17.138
191 HD1 PHE 72 HD2 PHE 72 20.502 20.699 20.699
192 HD2 PHE 72 HD1 PHE 72 22.171 16.776 16.776
193 HE1 PHE 72 HE2 PHE 72 22.386 21.444 21.444
194 HE2 PHE 72 HE1 PHE 72 24.038 17.522 17.522
195 HZ PHE 72 HZ PHE 72 24.161 19.859 19.859
196 H ARG 73 H ARG 73 20.517 16.681 16.681
197 HA ARG 73 HA ARG 73 23.447 16.471 16.471
198 1HB ARG 73 2HB ARG 73 21.412 14.762 14.762
199 2HB ARG 73 1HB ARG 73 23.049 14.275 14.275
200 1HG ARG 73 2HG ARG 73 22.343 15.023 15.023
201 2HG ARG 73 1HG ARG 73 20.759 15.022 15.022
202 1HD ARG 73 2HD ARG 73 22.393 12.490 12.490
203 2HD ARG 73 1HD ARG 73 21.331 12.827 12.827
204 HE ARG 73 HE ARG 73 19.543 13.191 13.191
205 1HH1 ARG 73 1HH2 ARG 73 21.322 12.259 12.259
206 2HH1 ARG 73 2HH2 ARG 73 20.916 10.581 10.581
207 1HH2 ARG 73 2HH1 ARG 73 19.367 10.519 10.519
208 2HH2 ARG 73 1HH1 ARG 73 19.773 9.553 9.553
209 H ILE 74 H ILE 74 21.086 17.609 17.609
210 HA ILE 74 HA ILE 74 22.810 17.921 17.921
211 HB ILE 74 HB ILE 74 19.932 18.440 18.440
212 1HG1 ILE 74 2HG1 ILE 74 21.372 16.933 16.933
213 2HG1 ILE 74 1HG1 ILE 74 20.498 16.278 16.278
214 1HG2 ILE 74 2HG2 ILE 74 20.519 20.549 20.549
215 2HG2 ILE 74 1HG2 ILE 74 21.130 19.655 19.655
216 3HG2 ILE 74 3HG2 ILE 74 19.416 19.599 19.599
217 1HD1 ILE 74 3HD1 ILE 74 18.357 17.234 17.234
218 2HD1 ILE 74 2HD1 ILE 74 19.278 17.800 17.800
219 3HD1 ILE 74 1HD1 ILE 74 19.130 16.085 16.085
220 H GLY 75 H GLY 75 21.159 20.283 20.283
221 1HA GLY 75 2HA GLY 75 22.269 22.658 22.658
222 2HA GLY 75 1HA GLY 75 21.868 22.407 22.407
223 H CYS 76 H CYS 76 23.715 20.326 20.326
224 HA CYS 76 HA CYS 76 26.114 21.886 21.886
225 1HB CYS 76 2HB CYS 76 25.494 18.932 18.932
226 2HB CYS 76 1HB CYS 76 26.904 19.753 19.753
227 HG CYS 76 HG CYS 76 25.541 20.808 20.808
228 H ARG 77 H ARG 77 25.762 18.734 18.734
229 HA ARG 77 HA ARG 77 28.272 18.667 18.667
230 1HB ARG 77 2HB ARG 77 25.633 17.359 17.359
231 2HB ARG 77 1HB ARG 77 26.827 17.319 17.319
232 1HG ARG 77 2HG ARG 77 26.977 15.347 15.347
233 2HG ARG 77 1HG ARG 77 28.453 16.292 16.292
234 1HD ARG 77 2HD ARG 77 27.703 17.212 17.212
235 2HD ARG 77 1HD ARG 77 26.299 16.150 16.150
236 HE ARG 77 HE ARG 77 28.970 14.911 14.911
237 1HH1 ARG 77 1HH2 ARG 77 26.359 13.540 13.540
238 2HH1 ARG 77 2HH2 ARG 77 26.531 13.167 13.167
239 1HH2 ARG 77 2HH1 ARG 77 29.194 15.444 15.444
240 2HH2 ARG 77 1HH1 ARG 77 28.207 14.297 14.297
241 H HIS 78 H HIS 78 25.302 19.867 19.867
242 HA HIS 78 HA HIS 78 26.184 20.437 20.437
243 1HB HIS 78 2HB HIS 78 23.821 20.802 20.802
244 2HB HIS 78 1HB HIS 78 24.327 22.252 22.252
245 HD1 HIS 78 HD1 HIS 78 24.963 24.322 24.322
246 HD2 HIS 78 HD2 HIS 78 24.066 20.782 20.782
247 HE1 HIS 78 HE1 HIS 78 24.700 24.810 24.810
248 H SER 79 H SER 79 26.084 22.856 22.856
249 HA SER 79 HA SER 79 28.735 23.809 23.809
250 1HB SER 79 2HB SER 79 28.041 26.011 26.011
251 2HB SER 79 1HB SER 79 27.667 24.608 24.608
252 HG SER 79 HG SER 79 26.027 26.325 26.325
253 H ARG 80 H ARG 80 27.318 23.137 23.137
254 HA ARG 80 HA ARG 80 26.451 23.952 23.952
255 1HB ARG 80 2HB ARG 80 29.077 23.910 23.910
256 2HB ARG 80 1HB ARG 80 28.982 25.651 25.651
257 1HG ARG 80 2HG ARG 80 27.891 23.796 23.796
258 2HG ARG 80 1HG ARG 80 29.425 24.629 24.629
259 1HD ARG 80 2HD ARG 80 26.686 25.963 25.963
260 2HD ARG 80 1HD ARG 80 27.776 25.867 25.867
261 HE ARG 80 HE ARG 80 28.258 27.441 27.441
262 1HH1 ARG 80 2HH1 ARG 80 30.696 26.407 26.407
263 2HH1 ARG 80 1HH1 ARG 80 31.073 27.758 27.758
264 1HH2 ARG 80 1HH2 ARG 80 27.944 29.251 29.251
265 2HH2 ARG 80 2HH2 ARG 80 29.453 29.436 29.436
266 H ILE 81 H ILE 81 24.721 25.056 25.056
267 HA ILE 81 HA ILE 81 24.925 28.026 28.026
268 HB ILE 81 HB ILE 81 22.803 27.935 27.935
269 1HG1 ILE 81 2HG1 ILE 81 22.071 25.688 25.688
270 2HG1 ILE 81 1HG1 ILE 81 23.073 24.899 24.899
271 1HG2 ILE 81 1HG2 ILE 81 25.016 27.850 27.850
272 2HG2 ILE 81 3HG2 ILE 81 25.016 26.097 26.097
273 3HG2 ILE 81 2HG2 ILE 81 23.862 26.883 26.883
274 1HD1 ILE 81 1HD1 ILE 81 20.724 26.731 26.731
275 2HD1 ILE 81 3HD1 ILE 81 20.685 24.979 24.979
276 3HD1 ILE 81 2HD1 ILE 81 21.676 25.822 25.822
277 H GLY 82 H GLY 82 22.303 28.771 28.771
278 1HA GLY 82 2HA GLY 82 20.474 28.880 28.880
279 2HA GLY 82 1HA GLY 82 21.426 27.933 27.933
280 1HN NH2 83 1HT GLY 82 23.279 29.086 29.086
281 2HN NH2 83 2HT GLY 82 23.198 30.785 30.785
Start of MODEL 14
1 1H ACE 50 1HA ACE 50 -4.559 -0.942 -0.942
2 2H ACE 50 2HA ACE 50 -6.190 -1.568 -1.568
3 3H ACE 50 3HA ACE 50 -5.876 0.153 0.153
4 H TYR 50 H TYR 50 -6.232 0.492 0.492
5 HA TYR 50 HA TYR 50 -5.526 -1.502 -1.502
6 1HB TYR 50 2HB TYR 50 -6.483 1.388 1.388
7 2HB TYR 50 1HB TYR 50 -6.423 0.155 0.155
8 HD1 TYR 50 HD2 TYR 50 -7.688 -2.073 -2.073
9 HD2 TYR 50 HD1 TYR 50 -8.500 1.581 1.581
10 HE1 TYR 50 HE2 TYR 50 -9.892 -2.917 -2.917
11 HE2 TYR 50 HE1 TYR 50 -10.708 0.719 0.719
12 HH TYR 50 HH TYR 50 -11.570 -2.456 -2.456
13 H GLY 51 H GLY 51 -4.169 1.463 1.463
14 1HA GLY 51 2HA GLY 51 -2.064 2.486 2.486
15 2HA GLY 51 1HA GLY 51 -1.496 0.894 0.894
16 H ASP 52 H ASP 52 -3.480 1.021 1.021
17 HA ASP 52 HA ASP 52 -1.882 1.382 1.382
18 1HB ASP 52 2HB ASP 52 -3.883 1.947 1.947
19 2HB ASP 52 1HB ASP 52 -4.273 0.725 0.725
20 H THR 53 H THR 53 -3.506 4.181 4.181
21 HA THR 53 HA THR 53 -2.612 6.097 6.097
22 HB THR 53 HB THR 53 -3.274 6.599 6.599
23 HG1 THR 53 HG1 THR 53 -4.708 5.553 5.553
24 1HG2 THR 53 3HG2 THR 53 -2.675 8.612 8.612
25 2HG2 THR 53 2HG2 THR 53 -3.997 8.131 8.131
26 3HG2 THR 53 1HG2 THR 53 -4.325 8.628 8.628
27 H TRP 54 H TRP 54 -0.961 4.685 4.685
28 HA TRP 54 HA TRP 54 1.100 6.747 6.747
29 1HB TRP 54 2HB TRP 54 0.892 5.545 5.545
30 2HB TRP 54 1HB TRP 54 0.579 4.020 4.020
31 HD1 TRP 54 HD1 TRP 54 2.454 2.362 2.362
32 HE1 TRP 54 HE1 TRP 54 4.956 2.394 2.394
33 HE3 TRP 54 HE3 TRP 54 3.175 7.318 7.318
34 HZ2 TRP 54 HZ2 TRP 54 6.951 4.238 4.238
35 HZ3 TRP 54 HZ3 TRP 54 5.483 8.209 8.209
36 HH2 TRP 54 HH2 TRP 54 7.366 6.659 6.659
37 H ALA 55 H ALA 55 1.209 3.390 3.390
38 HA ALA 55 HA ALA 55 3.641 3.223 3.223
39 1HB ALA 55 3HB ALA 55 1.087 1.643 1.643
40 2HB ALA 55 2HB ALA 55 2.699 1.137 1.137
41 3HB ALA 55 1HB ALA 55 2.288 1.252 1.252
42 H GLY 56 H GLY 56 0.500 3.580 3.580
43 1HA GLY 56 2HA GLY 56 1.274 3.827 3.827
44 2HA GLY 56 1HA GLY 56 -0.155 4.599 4.599
45 H VAL 57 H VAL 57 1.453 6.238 6.238
46 HA VAL 57 HA VAL 57 2.306 8.256 8.256
47 HB VAL 57 HB VAL 57 1.599 8.469 8.469
48 1HG1 VAL 57 3HG1 VAL 57 2.058 10.761 10.761
49 2HG1 VAL 57 2HG1 VAL 57 1.537 10.922 10.922
50 3HG1 VAL 57 1HG1 VAL 57 3.140 10.328 10.328
51 1HG2 VAL 57 3HG2 VAL 57 -0.354 7.971 7.971
52 2HG2 VAL 57 2HG2 VAL 57 -0.480 9.577 9.577
53 3HG2 VAL 57 1HG2 VAL 57 0.014 9.367 9.367
54 H GLU 58 H GLU 58 3.700 6.369 6.369
55 HA GLU 58 HA GLU 58 6.118 8.000 8.000
56 1HB GLU 58 2HB GLU 58 5.278 6.138 6.138
57 2HB GLU 58 1HB GLU 58 6.051 5.010 5.010
58 1HG GLU 58 2HG GLU 58 7.407 7.328 7.328
59 2HG GLU 58 1HG GLU 58 7.594 5.630 5.630
60 H ALA 59 H ALA 59 4.753 5.493 5.493
61 HA ALA 59 HA ALA 59 7.073 4.608 4.608
62 1HB ALA 59 3HB ALA 59 4.125 4.425 4.425
63 2HB ALA 59 2HB ALA 59 5.421 3.532 3.532
64 3HB ALA 59 1HB ALA 59 5.037 3.222 3.222
65 H ILE 60 H ILE 60 4.632 7.059 7.059
66 HA ILE 60 HA ILE 60 5.771 7.602 7.602
67 HB ILE 60 HB ILE 60 4.212 9.657 9.657
68 1HG1 ILE 60 2HG1 ILE 60 2.699 8.529 8.529
69 2HG1 ILE 60 1HG1 ILE 60 4.068 9.530 9.530
70 1HG2 ILE 60 3HG2 ILE 60 3.500 7.549 7.549
71 2HG2 ILE 60 2HG2 ILE 60 2.912 6.932 6.932
72 3HG2 ILE 60 1HG2 ILE 60 2.132 8.311 8.311
73 1HD1 ILE 60 3HD1 ILE 60 3.215 11.348 11.348
74 2HD1 ILE 60 2HD1 ILE 60 1.794 10.362 10.362
75 3HD1 ILE 60 1HD1 ILE 60 2.108 10.940 10.940
76 H ILE 61 H ILE 61 5.711 8.856 8.856
77 HA ILE 61 HA ILE 61 7.124 11.208 11.208
78 HB ILE 61 HB ILE 61 6.687 9.235 9.235
79 1HG1 ILE 61 2HG1 ILE 61 6.473 12.262 12.262
80 2HG1 ILE 61 1HG1 ILE 61 5.174 11.161 11.161
81 1HG2 ILE 61 3HG2 ILE 61 8.981 11.122 11.122
82 2HG2 ILE 61 2HG2 ILE 61 8.170 10.171 10.171
83 3HG2 ILE 61 1HG2 ILE 61 8.986 9.351 9.351
84 1HD1 ILE 61 3HD1 ILE 61 5.290 10.145 10.145
85 2HD1 ILE 61 2HD1 ILE 61 6.563 11.277 11.277
86 3HD1 ILE 61 1HD1 ILE 61 4.966 11.869 11.869
87 H ARG 62 H ARG 62 8.205 7.933 7.933
88 HA ARG 62 HA ARG 62 11.019 8.130 8.130
89 1HB ARG 62 2HB ARG 62 9.488 6.024 6.024
90 2HB ARG 62 1HB ARG 62 9.524 6.081 6.081
91 1HG ARG 62 2HG ARG 62 12.222 6.263 6.263
92 2HG ARG 62 1HG ARG 62 11.680 5.385 5.385
93 1HD ARG 62 2HD ARG 62 11.324 4.522 4.522
94 2HD ARG 62 1HD ARG 62 12.256 3.724 3.724
95 HE ARG 62 HE ARG 62 9.886 3.563 3.563
96 1HH1 ARG 62 2HH1 ARG 62 8.152 4.266 4.266
97 2HH1 ARG 62 1HH1 ARG 62 7.931 2.792 2.792
98 1HH2 ARG 62 1HH2 ARG 62 10.763 1.274 1.274
99 2HH2 ARG 62 2HH2 ARG 62 9.462 1.056 1.056
100 H ILE 63 H ILE 63 8.884 8.436 8.436
101 HA ILE 63 HA ILE 63 11.164 8.741 8.741
102 HB ILE 63 HB ILE 63 8.281 9.058 9.058
103 1HG1 ILE 63 2HG1 ILE 63 8.092 7.107 7.107
104 2HG1 ILE 63 1HG1 ILE 63 8.179 6.493 6.493
105 1HG2 ILE 63 1HG2 ILE 63 10.129 9.262 9.262
106 2HG2 ILE 63 3HG2 ILE 63 10.708 7.662 7.662
107 3HG2 ILE 63 2HG2 ILE 63 9.142 7.861 7.861
108 1HD1 ILE 63 3HD1 ILE 63 10.646 5.986 5.986
109 2HD1 ILE 63 2HD1 ILE 63 10.515 6.556 6.556
110 3HD1 ILE 63 1HD1 ILE 63 9.614 5.162 5.162
111 H LEU 64 H LEU 64 8.850 10.745 10.745
112 HA LEU 64 HA LEU 64 9.293 13.019 13.019
113 1HB LEU 64 2HB LEU 64 7.728 14.130 14.130
114 2HB LEU 64 1HB LEU 64 7.347 12.488 12.488
115 HG LEU 64 HG LEU 64 8.799 12.648 12.648
116 1HD1 LEU 64 2HD1 LEU 64 8.709 15.637 15.637
117 2HD1 LEU 64 1HD1 LEU 64 9.291 14.930 14.930
118 3HD1 LEU 64 3HD1 LEU 64 10.189 14.720 14.720
119 1HD2 LEU 64 2HD2 LEU 64 6.250 12.974 12.974
120 2HD2 LEU 64 1HD2 LEU 64 7.047 13.961 13.961
121 3HD2 LEU 64 3HD2 LEU 64 6.506 14.670 14.670
122 H GLN 65 H GLN 65 10.832 11.666 11.666
123 HA GLN 65 HA GLN 65 12.604 14.012 14.012
124 1HB GLN 65 2HB GLN 65 13.271 13.005 13.005
125 2HB GLN 65 1HB GLN 65 11.644 12.400 12.400
126 1HG GLN 65 2HG GLN 65 12.884 10.289 10.289
127 2HG GLN 65 1HG GLN 65 14.259 10.903 10.903
128 1HE2 GLN 65 2HE2 GLN 65 10.853 9.554 9.554
129 2HE2 GLN 65 1HE2 GLN 65 10.939 10.092 10.092
130 H GLN 66 H GLN 66 12.778 10.564 10.564
131 HA GLN 66 HA GLN 66 15.500 10.699 10.699
132 1HB GLN 66 2HB GLN 66 13.074 9.151 9.151
133 2HB GLN 66 1HB GLN 66 14.518 8.951 8.951
134 1HG GLN 66 2HG GLN 66 15.750 8.220 8.220
135 2HG GLN 66 1HG GLN 66 14.260 8.392 8.392
136 1HE2 GLN 66 2HE2 GLN 66 12.814 5.453 5.453
137 2HE2 GLN 66 1HE2 GLN 66 12.408 6.957 6.957
138 H LEU 67 H LEU 67 12.637 11.766 11.766
139 HA LEU 67 HA LEU 67 14.174 12.488 12.488
140 1HB LEU 67 2HB LEU 67 11.308 13.140 13.140
141 2HB LEU 67 1HB LEU 67 12.001 13.512 13.512
142 HG LEU 67 HG LEU 67 11.884 10.708 10.708
143 1HD1 LEU 67 1HD1 LEU 67 10.169 12.067 12.067
144 2HD1 LEU 67 3HD1 LEU 67 10.033 10.377 10.377
145 3HD1 LEU 67 2HD1 LEU 67 9.600 11.612 11.612
146 1HD2 LEU 67 3HD2 LEU 67 12.560 11.633 11.633
147 2HD2 LEU 67 2HD2 LEU 67 13.714 10.969 10.969
148 3HD2 LEU 67 1HD2 LEU 67 12.443 9.960 9.960
149 H LEU 68 H LEU 68 12.872 14.178 14.178
150 HA LEU 68 HA LEU 68 13.503 16.778 16.778
151 1HB LEU 68 2HB LEU 68 11.927 16.515 16.515
152 2HB LEU 68 1HB LEU 68 13.085 15.532 15.532
153 HG LEU 68 HG LEU 68 14.527 17.325 17.325
154 1HD1 LEU 68 2HD1 LEU 68 12.434 19.075 19.075
155 2HD1 LEU 68 1HD1 LEU 68 13.813 19.725 19.725
156 3HD1 LEU 68 3HD1 LEU 68 14.069 18.769 18.769
157 1HD2 LEU 68 3HD2 LEU 68 12.771 16.946 16.946
158 2HD2 LEU 68 2HD2 LEU 68 13.062 18.674 18.674
159 3HD2 LEU 68 1HD2 LEU 68 11.653 17.971 17.971
160 H PHE 69 H PHE 69 15.343 14.060 14.060
161 HA PHE 69 HA PHE 69 17.634 15.682 15.682
162 1HB PHE 69 2HB PHE 69 17.439 12.749 12.749
163 2HB PHE 69 1HB PHE 69 18.856 13.454 13.454
164 HD1 PHE 69 HD2 PHE 69 16.559 15.095 15.095
165 HD2 PHE 69 HD1 PHE 69 17.803 11.093 11.093
166 HE1 PHE 69 HE2 PHE 69 15.740 14.409 14.409
167 HE2 PHE 69 HE1 PHE 69 16.973 10.407 10.407
168 HZ PHE 69 HZ PHE 69 15.940 12.065 12.065
169 H ILE 70 H ILE 70 16.482 14.243 14.243
170 HA ILE 70 HA ILE 70 18.834 14.295 14.295
171 HB ILE 70 HB ILE 70 16.002 14.918 14.918
172 1HG1 ILE 70 2HG1 ILE 70 15.915 12.959 12.959
173 2HG1 ILE 70 1HG1 ILE 70 15.836 12.389 12.389
174 1HG2 ILE 70 3HG2 ILE 70 18.356 13.579 13.579
175 2HG2 ILE 70 2HG2 ILE 70 16.747 13.796 13.796
176 3HG2 ILE 70 1HG2 ILE 70 17.745 15.192 15.192
177 1HD1 ILE 70 1HD1 ILE 70 18.330 11.822 11.822
178 2HD1 ILE 70 3HD1 ILE 70 18.198 12.348 12.348
179 3HD1 ILE 70 2HD1 ILE 70 17.272 10.975 10.975
180 H HIS 71 H HIS 71 16.675 17.115 17.115
181 HA HIS 71 HA HIS 71 17.999 18.731 18.731
182 1HB HIS 71 2HB HIS 71 16.834 20.548 20.548
183 2HB HIS 71 1HB HIS 71 15.903 19.273 19.273
184 HD1 HIS 71 HD1 HIS 71 17.129 22.316 22.316
185 HD2 HIS 71 HD2 HIS 71 17.509 18.492 18.492
186 HE1 HIS 71 HE1 HIS 71 17.714 22.486 22.486
187 H PHE 72 H PHE 72 19.042 17.559 17.559
188 HA PHE 72 HA PHE 72 21.270 19.467 19.467
189 1HB PHE 72 2HB PHE 72 19.998 18.462 18.462
190 2HB PHE 72 1HB PHE 72 20.821 16.954 16.954
191 HD1 PHE 72 HD1 PHE 72 23.346 16.877 16.877
192 HD2 PHE 72 HD2 PHE 72 21.159 20.246 20.246
193 HE1 PHE 72 HE1 PHE 72 25.316 17.635 17.635
194 HE2 PHE 72 HE2 PHE 72 23.146 21.007 21.007
195 HZ PHE 72 HZ PHE 72 25.228 19.699 19.699
196 H ARG 73 H ARG 73 20.647 16.489 16.489
197 HA ARG 73 HA ARG 73 23.508 15.773 15.773
198 1HB ARG 73 2HB ARG 73 21.012 14.447 14.447
199 2HB ARG 73 1HB ARG 73 22.608 13.716 13.716
200 1HG ARG 73 2HG ARG 73 22.389 14.455 14.455
201 2HG ARG 73 1HG ARG 73 20.729 14.708 14.708
202 1HD ARG 73 2HD ARG 73 20.482 12.358 12.358
203 2HD ARG 73 1HD ARG 73 22.124 12.032 12.032
204 HE ARG 73 HE ARG 73 20.382 13.211 13.211
205 1HH1 ARG 73 1HH2 ARG 73 19.635 10.514 10.514
206 2HH1 ARG 73 2HH2 ARG 73 20.116 9.366 9.366
207 1HH2 ARG 73 2HH1 ARG 73 21.866 11.831 11.831
208 2HH2 ARG 73 1HH1 ARG 73 21.410 10.162 10.162
209 H ILE 74 H ILE 74 21.054 17.380 17.380
210 HA ILE 74 HA ILE 74 22.300 17.420 17.420
211 HB ILE 74 HB ILE 74 19.572 17.954 17.954
212 1HG1 ILE 74 2HG1 ILE 74 18.812 16.627 16.627
213 2HG1 ILE 74 1HG1 ILE 74 20.415 16.754 16.754
214 1HG2 ILE 74 1HG2 ILE 74 20.356 19.174 19.174
215 2HG2 ILE 74 3HG2 ILE 74 18.738 19.125 19.125
216 3HG2 ILE 74 2HG2 ILE 74 19.965 20.106 20.106
217 1HD1 ILE 74 1HD1 ILE 74 19.895 15.313 15.313
218 2HD1 ILE 74 3HD1 ILE 74 20.035 14.538 14.538
219 3HD1 ILE 74 2HD1 ILE 74 21.410 15.373 15.373
220 H GLY 75 H GLY 75 21.016 19.931 19.931
221 1HA GLY 75 2HA GLY 75 22.267 22.107 22.107
222 2HA GLY 75 1HA GLY 75 21.755 22.133 22.133
223 H CYS 76 H CYS 76 23.257 20.832 20.832
224 HA CYS 76 HA CYS 76 25.785 22.085 22.085
225 1HB CYS 76 2HB CYS 76 24.895 19.481 19.481
226 2HB CYS 76 1HB CYS 76 26.356 20.328 20.328
227 HG CYS 76 HG CYS 76 23.557 21.018 21.018
228 H ARG 77 H ARG 77 24.872 19.465 19.465
229 HA ARG 77 HA ARG 77 27.733 18.637 18.637
230 1HB ARG 77 2HB ARG 77 25.833 16.976 16.976
231 2HB ARG 77 1HB ARG 77 25.285 17.353 17.353
232 1HG ARG 77 2HG ARG 77 27.247 16.450 16.450
233 2HG ARG 77 1HG ARG 77 28.114 16.387 16.387
234 1HD ARG 77 2HD ARG 77 25.588 14.749 14.749
235 2HD ARG 77 1HD ARG 77 27.217 14.111 14.111
236 HE ARG 77 HE ARG 77 25.885 14.815 14.815
237 1HH1 ARG 77 1HH2 ARG 77 28.598 15.787 15.787
238 2HH1 ARG 77 2HH2 ARG 77 29.525 14.415 14.415
239 1HH2 ARG 77 2HH1 ARG 77 26.975 12.185 12.185
240 2HH2 ARG 77 1HH1 ARG 77 28.556 12.275 12.275
241 H HIS 78 H HIS 78 25.295 20.515 20.515
242 HA HIS 78 HA HIS 78 25.950 20.188 20.188
243 1HB HIS 78 2HB HIS 78 24.987 22.597 22.597
244 2HB HIS 78 1HB HIS 78 25.328 22.779 22.779
245 HD1 HIS 78 HD1 HIS 78 22.477 23.028 23.028
246 HD2 HIS 78 HD2 HIS 78 24.053 19.646 19.646
247 HE1 HIS 78 HE1 HIS 78 20.599 21.612 21.612
248 H SER 79 H SER 79 27.151 23.036 23.036
249 HA SER 79 HA SER 79 29.762 23.076 23.076
250 1HB SER 79 2HB SER 79 29.878 22.450 22.450
251 2HB SER 79 1HB SER 79 28.790 23.786 23.786
252 HG SER 79 HG SER 79 31.418 23.861 23.861
253 H ARG 80 H ARG 80 30.115 25.546 25.546
254 HA ARG 80 HA ARG 80 28.431 27.229 27.229
255 1HB ARG 80 2HB ARG 80 30.915 27.714 27.714
256 2HB ARG 80 1HB ARG 80 29.988 29.109 29.109
257 1HG ARG 80 2HG ARG 80 31.706 28.726 28.726
258 2HG ARG 80 1HG ARG 80 30.162 28.369 28.369
259 1HD ARG 80 2HD ARG 80 30.562 25.920 25.920
260 2HD ARG 80 1HD ARG 80 32.120 26.283 26.283
261 HE ARG 80 HE ARG 80 31.647 26.133 26.133
262 1HH1 ARG 80 2HH1 ARG 80 31.903 28.740 28.740
263 2HH1 ARG 80 1HH1 ARG 80 33.562 29.187 29.187
264 1HH2 ARG 80 1HH2 ARG 80 34.246 26.367 26.367
265 2HH2 ARG 80 2HH2 ARG 80 34.954 27.783 27.783
266 H ILE 81 H ILE 81 26.674 26.290 26.290
267 HA ILE 81 HA ILE 81 25.076 26.663 26.663
268 HB ILE 81 HB ILE 81 25.617 29.552 29.552
269 1HG1 ILE 81 2HG1 ILE 81 25.388 28.096 28.096
270 2HG1 ILE 81 1HG1 ILE 81 24.058 29.211 29.211
271 1HG2 ILE 81 2HG2 ILE 81 23.030 28.214 28.214
272 2HG2 ILE 81 1HG2 ILE 81 23.163 29.868 29.868
273 3HG2 ILE 81 3HG2 ILE 81 23.974 29.384 29.384
274 1HD1 ILE 81 2HD1 ILE 81 23.949 26.269 26.269
275 2HD1 ILE 81 1HD1 ILE 81 23.256 26.963 26.963
276 3HD1 ILE 81 3HD1 ILE 81 22.611 27.405 27.405
277 H GLY 82 H GLY 82 27.391 26.203 26.203
278 1HA GLY 82 2HA GLY 82 27.269 28.032 28.032
279 2HA GLY 82 1HA GLY 82 28.838 27.643 27.643
280 1HN NH2 83 1HT GLY 82 29.731 25.534 25.534
281 2HN NH2 83 2HT GLY 82 28.934 24.474 24.474
Start of MODEL 15
1 1H ACE 50 1HA ACE 50 -1.993 -4.898 -4.898
2 2H ACE 50 2HA ACE 50 -1.996 -5.022 -5.022
3 3H ACE 50 3HA ACE 50 -0.496 -4.645 -4.645
4 H TYR 50 H TYR 50 -0.955 -2.901 -2.901
5 HA TYR 50 HA TYR 50 -2.730 -0.730 -0.730
6 1HB TYR 50 2HB TYR 50 -1.439 0.416 0.416
7 2HB TYR 50 1HB TYR 50 -2.491 -0.935 -0.935
8 HD1 TYR 50 HD2 TYR 50 1.075 0.033 0.033
9 HD2 TYR 50 HD1 TYR 50 -1.595 -3.008 -3.008
10 HE1 TYR 50 HE2 TYR 50 2.953 -1.205 -1.205
11 HE2 TYR 50 HE1 TYR 50 0.285 -4.233 -4.233
12 HH TYR 50 HH TYR 50 2.575 -4.379 -4.379
13 H GLY 51 H GLY 51 -1.308 -1.088 -1.088
14 1HA GLY 51 2HA GLY 51 0.678 1.166 1.166
15 2HA GLY 51 1HA GLY 51 0.841 -0.312 -0.312
16 H ASP 52 H ASP 52 -1.489 2.330 2.330
17 HA ASP 52 HA ASP 52 -2.563 1.947 1.947
18 1HB ASP 52 2HB ASP 52 -4.521 3.218 3.218
19 2HB ASP 52 1HB ASP 52 -4.193 1.869 1.869
20 H THR 53 H THR 53 -3.387 4.941 4.941
21 HA THR 53 HA THR 53 -2.155 6.370 6.370
22 HB THR 53 HB THR 53 -3.947 7.342 7.342
23 HG1 THR 53 HG1 THR 53 -1.585 8.553 8.553
24 1HG2 THR 53 1HG2 THR 53 -2.911 6.650 6.650
25 2HG2 THR 53 3HG2 THR 53 -1.669 7.858 7.858
26 3HG2 THR 53 2HG2 THR 53 -3.342 8.344 8.344
27 H TRP 54 H TRP 54 -0.537 5.666 5.666
28 HA TRP 54 HA TRP 54 1.626 7.515 7.515
29 1HB TRP 54 2HB TRP 54 2.838 6.685 6.685
30 2HB TRP 54 1HB TRP 54 1.172 6.755 6.755
31 HD1 TRP 54 HD1 TRP 54 0.128 4.469 4.469
32 HE1 TRP 54 HE1 TRP 54 0.991 2.145 2.145
33 HE3 TRP 54 HE3 TRP 54 4.486 4.936 4.936
34 HZ2 TRP 54 HZ2 TRP 54 3.170 0.677 0.677
35 HZ3 TRP 54 HZ3 TRP 54 5.981 2.965 2.965
36 HH2 TRP 54 HH2 TRP 54 5.322 0.832 0.832
37 H ALA 55 H ALA 55 1.008 4.082 4.082
38 HA ALA 55 HA ALA 55 3.632 3.449 3.449
39 1HB ALA 55 2HB ALA 55 2.038 1.696 1.696
40 2HB ALA 55 1HB ALA 55 0.981 2.016 2.016
41 3HB ALA 55 3HB ALA 55 2.570 1.318 1.318
42 H GLY 56 H GLY 56 0.667 4.398 4.398
43 1HA GLY 56 2HA GLY 56 1.658 4.140 4.140
44 2HA GLY 56 1HA GLY 56 0.197 5.001 5.001
45 H VAL 57 H VAL 57 1.279 6.897 6.897
46 HA VAL 57 HA VAL 57 2.349 8.761 8.761
47 HB VAL 57 HB VAL 57 0.894 9.280 9.280
48 1HG1 VAL 57 1HG1 VAL 57 2.557 8.288 8.288
49 2HG1 VAL 57 3HG1 VAL 57 3.704 9.536 9.536
50 3HG1 VAL 57 2HG1 VAL 57 2.209 9.969 9.969
51 1HG2 VAL 57 3HG2 VAL 57 3.220 11.082 11.082
52 2HG2 VAL 57 2HG2 VAL 57 1.640 11.035 11.035
53 3HG2 VAL 57 1HG2 VAL 57 1.795 11.600 11.600
54 H GLU 58 H GLU 58 3.720 6.788 6.788
55 HA GLU 58 HA GLU 58 6.306 8.098 8.098
56 1HB GLU 58 2HB GLU 58 5.450 6.728 6.728
57 2HB GLU 58 1HB GLU 58 5.588 5.277 5.277
58 1HG GLU 58 2HG GLU 58 7.480 5.517 5.517
59 2HG GLU 58 1HG GLU 58 8.048 5.661 5.661
60 H ALA 59 H ALA 59 4.622 5.854 5.854
61 HA ALA 59 HA ALA 59 6.905 4.670 4.670
62 1HB ALA 59 2HB ALA 59 4.846 3.333 3.333
63 2HB ALA 59 1HB ALA 59 3.898 4.468 4.468
64 3HB ALA 59 3HB ALA 59 5.110 3.477 3.477
65 H ILE 60 H ILE 60 4.358 7.032 7.032
66 HA ILE 60 HA ILE 60 5.313 7.420 7.420
67 HB ILE 60 HB ILE 60 3.882 9.566 9.566
68 1HG1 ILE 60 2HG1 ILE 60 2.427 8.551 8.551
69 2HG1 ILE 60 1HG1 ILE 60 3.910 9.427 9.427
70 1HG2 ILE 60 3HG2 ILE 60 2.516 6.901 6.901
71 2HG2 ILE 60 2HG2 ILE 60 1.730 8.280 8.280
72 3HG2 ILE 60 1HG2 ILE 60 3.031 7.455 7.455
73 1HD1 ILE 60 3HD1 ILE 60 1.629 10.482 10.482
74 2HD1 ILE 60 2HD1 ILE 60 2.032 11.009 11.009
75 3HD1 ILE 60 1HD1 ILE 60 3.136 11.336 11.336
76 H ILE 61 H ILE 61 5.711 8.730 8.730
77 HA ILE 61 HA ILE 61 7.143 11.016 11.016
78 HB ILE 61 HB ILE 61 6.920 9.279 9.279
79 1HG1 ILE 61 2HG1 ILE 61 6.970 12.297 12.297
80 2HG1 ILE 61 1HG1 ILE 61 5.526 11.296 11.296
81 1HG2 ILE 61 2HG2 ILE 61 9.394 10.991 10.991
82 2HG2 ILE 61 1HG2 ILE 61 8.745 10.204 10.204
83 3HG2 ILE 61 3HG2 ILE 61 9.292 9.233 9.233
84 1HD1 ILE 61 1HD1 ILE 61 6.095 10.535 10.535
85 2HD1 ILE 61 3HD1 ILE 61 7.497 11.598 11.598
86 3HD1 ILE 61 2HD1 ILE 61 5.893 12.280 12.280
87 H ARG 62 H ARG 62 8.075 7.666 7.666
88 HA ARG 62 HA ARG 62 10.887 8.044 8.044
89 1HB ARG 62 2HB ARG 62 9.630 5.845 5.845
90 2HB ARG 62 1HB ARG 62 9.392 5.720 5.720
91 1HG ARG 62 2HG ARG 62 11.809 5.719 5.719
92 2HG ARG 62 1HG ARG 62 12.130 6.090 6.090
93 1HD ARG 62 2HD ARG 62 11.030 3.838 3.838
94 2HD ARG 62 1HD ARG 62 11.019 3.506 3.506
95 HE ARG 62 HE ARG 62 13.440 3.473 3.473
96 1HH1 ARG 62 2HH1 ARG 62 13.459 5.559 5.559
97 2HH1 ARG 62 1HH1 ARG 62 14.214 4.644 4.644
98 1HH2 ARG 62 1HH2 ARG 62 13.719 1.590 1.590
99 2HH2 ARG 62 2HH2 ARG 62 14.363 2.318 2.318
100 H ILE 63 H ILE 63 8.583 8.415 8.415
101 HA ILE 63 HA ILE 63 10.744 8.424 8.424
102 HB ILE 63 HB ILE 63 7.875 9.124 9.124
103 1HG1 ILE 63 2HG1 ILE 63 7.453 7.238 7.238
104 2HG1 ILE 63 1HG1 ILE 63 7.163 6.721 6.721
105 1HG2 ILE 63 3HG2 ILE 63 9.954 7.354 7.354
106 2HG2 ILE 63 2HG2 ILE 63 8.383 7.765 7.765
107 3HG2 ILE 63 1HG2 ILE 63 9.586 9.020 9.020
108 1HD1 ILE 63 1HD1 ILE 63 9.697 6.129 6.129
109 2HD1 ILE 63 3HD1 ILE 63 8.403 5.009 5.009
110 3HD1 ILE 63 2HD1 ILE 63 9.409 5.609 5.609
111 H LEU 64 H LEU 64 9.319 10.498 10.498
112 HA LEU 64 HA LEU 64 9.734 12.846 12.846
113 1HB LEU 64 2HB LEU 64 7.915 13.791 13.791
114 2HB LEU 64 1HB LEU 64 7.624 12.162 12.162
115 HG LEU 64 HG LEU 64 8.844 12.518 12.518
116 1HD1 LEU 64 3HD1 LEU 64 8.817 15.455 15.455
117 2HD1 LEU 64 2HD1 LEU 64 9.271 14.850 14.850
118 3HD1 LEU 64 1HD1 LEU 64 10.293 14.555 14.555
119 1HD2 LEU 64 2HD2 LEU 64 6.327 12.808 12.808
120 2HD2 LEU 64 1HD2 LEU 64 6.984 13.926 13.926
121 3HD2 LEU 64 3HD2 LEU 64 6.587 14.475 14.475
122 H GLN 65 H GLN 65 10.662 11.562 11.562
123 HA GLN 65 HA GLN 65 12.504 13.752 13.752
124 1HB GLN 65 2HB GLN 65 13.324 12.340 12.340
125 2HB GLN 65 1HB GLN 65 11.573 12.453 12.453
126 1HG GLN 65 2HG GLN 65 12.155 10.191 10.191
127 2HG GLN 65 1HG GLN 65 11.519 10.137 10.137
128 1HE2 GLN 65 2HE2 GLN 65 14.386 8.547 8.547
129 2HE2 GLN 65 1HE2 GLN 65 12.700 8.699 8.699
130 H GLN 66 H GLN 66 12.531 10.767 10.767
131 HA GLN 66 HA GLN 66 15.372 10.508 10.508
132 1HB GLN 66 2HB GLN 66 12.904 9.325 9.325
133 2HB GLN 66 1HB GLN 66 14.142 9.459 9.459
134 1HG GLN 66 2HG GLN 66 15.586 8.345 8.345
135 2HG GLN 66 1HG GLN 66 13.991 7.622 7.622
136 1HE2 GLN 66 2HE2 GLN 66 14.071 6.131 6.131
137 2HE2 GLN 66 1HE2 GLN 66 12.987 6.977 6.977
138 H LEU 67 H LEU 67 12.914 11.576 11.576
139 HA LEU 67 HA LEU 67 14.845 12.716 12.716
140 1HB LEU 67 2HB LEU 67 11.890 13.512 13.512
141 2HB LEU 67 1HB LEU 67 12.830 13.822 13.822
142 HG LEU 67 HG LEU 67 12.212 11.026 11.026
143 1HD1 LEU 67 3HD1 LEU 67 10.994 12.529 12.529
144 2HD1 LEU 67 2HD1 LEU 67 10.644 10.861 10.861
145 3HD1 LEU 67 1HD1 LEU 67 10.171 12.153 12.153
146 1HD2 LEU 67 3HD2 LEU 67 13.435 11.927 11.927
147 2HD2 LEU 67 2HD2 LEU 67 14.335 11.154 11.154
148 3HD2 LEU 67 1HD2 LEU 67 13.089 10.265 10.265
149 H LEU 68 H LEU 68 13.273 14.053 14.053
150 HA LEU 68 HA LEU 68 14.061 16.755 16.755
151 1HB LEU 68 2HB LEU 68 12.192 16.207 16.207
152 2HB LEU 68 1HB LEU 68 13.244 15.192 15.192
153 HG LEU 68 HG LEU 68 14.532 16.995 16.995
154 1HD1 LEU 68 2HD1 LEU 68 12.615 18.801 18.801
155 2HD1 LEU 68 1HD1 LEU 68 13.821 19.411 19.411
156 3HD1 LEU 68 3HD1 LEU 68 14.330 18.579 18.579
157 1HD2 LEU 68 3HD2 LEU 68 12.552 16.453 16.453
158 2HD2 LEU 68 2HD2 LEU 68 12.789 18.187 18.187
159 3HD2 LEU 68 1HD2 LEU 68 11.537 17.507 17.507
160 H PHE 69 H PHE 69 15.700 13.884 13.884
161 HA PHE 69 HA PHE 69 17.937 15.362 15.362
162 1HB PHE 69 2HB PHE 69 17.659 13.316 13.316
163 2HB PHE 69 1HB PHE 69 17.001 12.518 12.518
164 HD1 PHE 69 HD1 PHE 69 20.349 13.909 13.909
165 HD2 PHE 69 HD2 PHE 69 18.135 10.819 10.819
166 HE1 PHE 69 HE1 PHE 69 22.398 12.646 12.646
167 HE2 PHE 69 HE2 PHE 69 20.171 9.556 9.556
168 HZ PHE 69 HZ PHE 69 22.344 10.462 10.462
169 H ILE 70 H ILE 70 17.116 13.430 13.430
170 HA ILE 70 HA ILE 70 19.617 13.687 13.687
171 HB ILE 70 HB ILE 70 16.964 13.639 13.639
172 1HG1 ILE 70 2HG1 ILE 70 16.642 11.797 11.797
173 2HG1 ILE 70 1HG1 ILE 70 17.202 11.088 11.088
174 1HG2 ILE 70 2HG2 ILE 70 19.038 13.869 13.869
175 2HG2 ILE 70 1HG2 ILE 70 19.698 12.418 12.418
176 3HG2 ILE 70 3HG2 ILE 70 18.281 12.323 12.323
177 1HD1 ILE 70 3HD1 ILE 70 18.951 11.715 11.715
178 2HD1 ILE 70 2HD1 ILE 70 18.337 10.129 10.129
179 3HD1 ILE 70 1HD1 ILE 70 19.498 10.929 10.929
180 H HIS 71 H HIS 71 16.899 15.948 15.948
181 HA HIS 71 HA HIS 71 17.861 17.635 17.635
182 1HB HIS 71 2HB HIS 71 16.291 19.178 19.178
183 2HB HIS 71 1HB HIS 71 15.647 17.774 17.774
184 HD1 HIS 71 HD1 HIS 71 15.303 20.843 20.843
185 HD2 HIS 71 HD2 HIS 71 17.719 18.050 18.050
186 HE1 HIS 71 HE1 HIS 71 15.695 21.566 21.566
187 H PHE 72 H PHE 72 19.135 17.020 17.020
188 HA PHE 72 HA PHE 72 20.839 19.410 19.410
189 1HB PHE 72 2HB PHE 72 19.833 18.290 18.290
190 2HB PHE 72 1HB PHE 72 20.876 16.920 16.920
191 HD1 PHE 72 HD2 PHE 72 23.385 17.181 17.181
192 HD2 PHE 72 HD1 PHE 72 20.728 20.322 20.322
193 HE1 PHE 72 HE2 PHE 72 25.207 18.297 18.297
194 HE2 PHE 72 HE1 PHE 72 22.560 21.443 21.443
195 HZ PHE 72 HZ PHE 72 24.803 20.436 20.436
196 H ARG 73 H ARG 73 20.951 16.248 16.248
197 HA ARG 73 HA ARG 73 23.903 16.236 16.236
198 1HB ARG 73 2HB ARG 73 21.678 14.243 14.243
199 2HB ARG 73 1HB ARG 73 23.393 13.860 13.860
200 1HG ARG 73 2HG ARG 73 23.281 15.083 15.083
201 2HG ARG 73 1HG ARG 73 21.662 14.464 14.464
202 1HD ARG 73 2HD ARG 73 24.215 12.805 12.805
203 2HD ARG 73 1HD ARG 73 23.250 12.765 12.765
204 HE ARG 73 HE ARG 73 21.444 11.704 11.704
205 1HH1 ARG 73 1HH2 ARG 73 21.548 12.186 12.186
206 2HH1 ARG 73 2HH2 ARG 73 22.588 11.008 11.008
207 1HH2 ARG 73 2HH1 ARG 73 24.061 10.164 10.164
208 2HH2 ARG 73 1HH1 ARG 73 24.052 9.822 9.822
209 H ILE 74 H ILE 74 21.125 17.016 17.016
210 HA ILE 74 HA ILE 74 22.254 17.011 17.011
211 HB ILE 74 HB ILE 74 19.518 17.564 17.564
212 1HG1 ILE 74 2HG1 ILE 74 20.489 15.602 15.602
213 2HG1 ILE 74 1HG1 ILE 74 20.317 15.239 15.239
214 1HG2 ILE 74 3HG2 ILE 74 20.329 17.987 17.987
215 2HG2 ILE 74 2HG2 ILE 74 18.684 18.090 18.090
216 3HG2 ILE 74 1HG2 ILE 74 19.873 19.270 19.270
217 1HD1 ILE 74 3HD1 ILE 74 17.843 15.740 15.740
218 2HD1 ILE 74 2HD1 ILE 74 18.043 16.111 16.111
219 3HD1 ILE 74 1HD1 ILE 74 18.322 14.487 14.487
220 H GLY 75 H GLY 75 20.718 19.504 19.504
221 1HA GLY 75 2HA GLY 75 21.592 21.690 21.690
222 2HA GLY 75 1HA GLY 75 21.015 21.824 21.824
223 H CYS 76 H CYS 76 22.789 20.782 20.782
224 HA CYS 76 HA CYS 76 24.906 22.657 22.657
225 1HB CYS 76 2HB CYS 76 24.816 19.867 19.867
226 2HB CYS 76 1HB CYS 76 25.805 21.187 21.187
227 HG CYS 76 HG CYS 76 23.919 22.143 22.143
228 H ARG 77 H ARG 77 24.711 19.530 19.530
229 HA ARG 77 HA ARG 77 27.578 19.534 19.534
230 1HB ARG 77 2HB ARG 77 25.832 17.537 17.537
231 2HB ARG 77 1HB ARG 77 25.604 17.661 17.661
232 1HG ARG 77 2HG ARG 77 27.284 15.976 15.976
233 2HG ARG 77 1HG ARG 77 28.135 17.377 17.377
234 1HD ARG 77 2HD ARG 77 27.817 17.012 17.012
235 2HD ARG 77 1HD ARG 77 29.084 16.143 16.143
236 HE ARG 77 HE ARG 77 29.621 18.625 18.625
237 1HH1 ARG 77 2HH1 ARG 77 28.576 20.514 20.514
238 2HH1 ARG 77 1HH1 ARG 77 29.433 20.471 20.471
239 1HH2 ARG 77 1HH2 ARG 77 30.710 17.261 17.261
240 2HH2 ARG 77 2HH2 ARG 77 30.653 18.562 18.562
241 H HIS 78 H HIS 78 24.541 20.126 20.126
242 HA HIS 78 HA HIS 78 25.518 20.360 20.360
243 1HB HIS 78 2HB HIS 78 23.095 20.404 20.404
244 2HB HIS 78 1HB HIS 78 23.212 21.821 21.821
245 HD1 HIS 78 HD1 HIS 78 23.476 24.120 24.120
246 HD2 HIS 78 HD2 HIS 78 23.458 20.826 20.826
247 HE1 HIS 78 HE1 HIS 78 23.227 24.899 24.899
248 H SER 79 H SER 79 25.260 22.670 22.670
249 HA SER 79 HA SER 79 27.552 24.109 24.109
250 1HB SER 79 2HB SER 79 26.709 26.172 26.172
251 2HB SER 79 1HB SER 79 27.172 24.714 24.714
252 HG SER 79 HG SER 79 25.249 24.308 24.308
253 H ARG 80 H ARG 80 24.540 24.093 24.093
254 HA ARG 80 HA ARG 80 24.148 26.791 26.791
255 1HB ARG 80 2HB ARG 80 22.569 25.038 25.038
256 2HB ARG 80 1HB ARG 80 23.786 24.319 24.319
257 1HG ARG 80 2HG ARG 80 23.782 26.191 26.191
258 2HG ARG 80 1HG ARG 80 22.892 27.200 27.200
259 1HD ARG 80 2HD ARG 80 21.693 24.662 24.662
260 2HD ARG 80 1HD ARG 80 21.526 26.239 26.239
261 HE ARG 80 HE ARG 80 20.744 26.685 26.685
262 1HH1 ARG 80 2HH1 ARG 80 19.717 24.143 24.143
263 2HH1 ARG 80 1HH1 ARG 80 18.161 24.109 24.109
264 1HH2 ARG 80 1HH2 ARG 80 18.879 26.910 26.910
265 2HH2 ARG 80 2HH2 ARG 80 17.661 25.745 25.745
266 H ILE 81 H ILE 81 26.503 24.606 24.606
267 HA ILE 81 HA ILE 81 27.712 26.863 26.863
268 HB ILE 81 HB ILE 81 28.771 25.105 25.105
269 1HG1 ILE 81 2HG1 ILE 81 27.094 23.071 23.071
270 2HG1 ILE 81 1HG1 ILE 81 28.828 23.217 23.217
271 1HG2 ILE 81 2HG2 ILE 81 26.585 26.107 26.107
272 2HG2 ILE 81 1HG2 ILE 81 25.731 24.868 24.868
273 3HG2 ILE 81 3HG2 ILE 81 26.623 24.448 24.448
274 1HD1 ILE 81 2HD1 ILE 81 27.340 22.529 22.529
275 2HD1 ILE 81 1HD1 ILE 81 28.233 21.403 21.403
276 3HD1 ILE 81 3HD1 ILE 81 29.083 22.685 22.685
277 H GLY 82 H GLY 82 27.941 26.633 26.633
278 1HA GLY 82 2HA GLY 82 29.662 26.989 26.989
279 2HA GLY 82 1HA GLY 82 30.854 26.474 26.474
280 1HN NH2 83 1HT GLY 82 30.383 24.000 24.000
281 2HN NH2 83 2HT GLY 82 30.208 22.958 22.958
Start of MODEL 16
1 1H ACE 50 1HA ACE 50 -3.535 -2.409 -2.409
2 2H ACE 50 2HA ACE 50 -5.117 -3.151 -3.151
3 3H ACE 50 3HA ACE 50 -3.841 -3.415 -3.415
4 H TYR 50 H TYR 50 -2.919 -1.206 -1.206
5 HA TYR 50 HA TYR 50 -5.181 0.695 0.695
6 1HB TYR 50 2HB TYR 50 -4.663 -0.930 -0.930
7 2HB TYR 50 1HB TYR 50 -3.093 -0.149 -0.149
8 HD1 TYR 50 HD2 TYR 50 -6.733 0.373 0.373
9 HD2 TYR 50 HD1 TYR 50 -2.878 2.113 2.113
10 HE1 TYR 50 HE2 TYR 50 -7.714 2.165 2.165
11 HE2 TYR 50 HE1 TYR 50 -3.871 3.898 3.898
12 HH TYR 50 HH TYR 50 -6.728 3.767 3.767
13 H GLY 51 H GLY 51 -4.035 1.628 1.628
14 1HA GLY 51 2HA GLY 51 -2.757 4.016 4.016
15 2HA GLY 51 1HA GLY 51 -1.407 2.903 2.903
16 H ASP 52 H ASP 52 -3.990 2.306 2.306
17 HA ASP 52 HA ASP 52 -2.505 1.778 1.778
18 1HB ASP 52 2HB ASP 52 -5.201 3.210 3.210
19 2HB ASP 52 1HB ASP 52 -4.536 2.458 2.458
20 H THR 53 H THR 53 -3.902 5.007 5.007
21 HA THR 53 HA THR 53 -2.691 6.301 6.301
22 HB THR 53 HB THR 53 -3.309 7.572 7.572
23 HG1 THR 53 HG1 THR 53 -4.819 6.365 6.365
24 1HG2 THR 53 3HG2 THR 53 -3.615 8.606 8.606
25 2HG2 THR 53 2HG2 THR 53 -3.920 9.508 9.508
26 3HG2 THR 53 1HG2 THR 53 -2.277 9.068 9.068
27 H TRP 54 H TRP 54 -1.235 5.508 5.508
28 HA TRP 54 HA TRP 54 0.996 7.314 7.314
29 1HB TRP 54 2HB TRP 54 0.945 6.464 6.464
30 2HB TRP 54 1HB TRP 54 0.373 4.879 4.879
31 HD1 TRP 54 HD1 TRP 54 2.147 3.072 3.072
32 HE1 TRP 54 HE1 TRP 54 4.669 2.900 2.900
33 HE3 TRP 54 HE3 TRP 54 3.131 7.842 7.842
34 HZ2 TRP 54 HZ2 TRP 54 6.786 4.566 4.566
35 HZ3 TRP 54 HZ3 TRP 54 5.494 8.555 8.555
36 HH2 TRP 54 HH2 TRP 54 7.314 6.903 6.903
37 H ALA 55 H ALA 55 0.633 3.901 3.901
38 HA ALA 55 HA ALA 55 3.090 3.359 3.359
39 1HB ALA 55 3HB ALA 55 0.371 2.109 2.109
40 2HB ALA 55 2HB ALA 55 1.925 1.381 1.381
41 3HB ALA 55 1HB ALA 55 1.458 1.604 1.604
42 H GLY 56 H GLY 56 0.037 4.251 4.251
43 1HA GLY 56 2HA GLY 56 0.830 4.322 4.322
44 2HA GLY 56 1HA GLY 56 -0.449 5.334 5.334
45 H VAL 57 H VAL 57 1.223 6.750 6.750
46 HA VAL 57 HA VAL 57 2.360 8.680 8.680
47 HB VAL 57 HB VAL 57 2.047 8.674 8.674
48 1HG1 VAL 57 2HG1 VAL 57 3.102 10.953 10.953
49 2HG1 VAL 57 1HG1 VAL 57 2.737 11.083 11.083
50 3HG1 VAL 57 3HG1 VAL 57 4.049 10.060 10.060
51 1HG2 VAL 57 1HG2 VAL 57 -0.048 8.973 8.973
52 2HG2 VAL 57 3HG2 VAL 57 0.339 10.432 10.432
53 3HG2 VAL 57 2HG2 VAL 57 0.705 10.320 10.320
54 H GLU 58 H GLU 58 3.817 6.429 6.429
55 HA GLU 58 HA GLU 58 6.395 7.764 7.764
56 1HB GLU 58 2HB GLU 58 5.846 5.906 5.906
57 2HB GLU 58 1HB GLU 58 5.972 4.759 4.759
58 1HG GLU 58 2HG GLU 58 8.322 5.672 5.672
59 2HG GLU 58 1HG GLU 58 8.164 6.676 6.676
60 H ALA 59 H ALA 59 4.552 5.633 5.633
61 HA ALA 59 HA ALA 59 6.526 4.741 4.741
62 1HB ALA 59 1HB ALA 59 4.370 3.567 3.567
63 2HB ALA 59 3HB ALA 59 3.500 4.950 4.950
64 3HB ALA 59 2HB ALA 59 4.555 4.014 4.014
65 H ILE 60 H ILE 60 4.334 7.525 7.525
66 HA ILE 60 HA ILE 60 5.193 8.252 8.252
67 HB ILE 60 HB ILE 60 3.908 10.435 10.435
68 1HG1 ILE 60 2HG1 ILE 60 2.334 9.129 9.129
69 2HG1 ILE 60 1HG1 ILE 60 3.875 9.785 9.785
70 1HG2 ILE 60 1HG2 ILE 60 2.435 7.784 7.784
71 2HG2 ILE 60 3HG2 ILE 60 1.708 9.315 9.315
72 3HG2 ILE 60 2HG2 ILE 60 2.981 8.617 8.617
73 1HD1 ILE 60 3HD1 ILE 60 1.766 11.366 11.366
74 2HD1 ILE 60 2HD1 ILE 60 2.149 11.495 11.495
75 3HD1 ILE 60 1HD1 ILE 60 3.338 11.968 11.968
76 H ILE 61 H ILE 61 5.710 9.157 9.157
77 HA ILE 61 HA ILE 61 7.349 11.366 11.366
78 HB ILE 61 HB ILE 61 6.459 9.929 9.929
79 1HG1 ILE 61 2HG1 ILE 61 7.492 12.724 12.724
80 2HG1 ILE 61 1HG1 ILE 61 5.831 12.211 12.211
81 1HG2 ILE 61 2HG2 ILE 61 9.340 10.781 10.781
82 2HG2 ILE 61 1HG2 ILE 61 8.282 10.281 10.281
83 3HG2 ILE 61 3HG2 ILE 61 8.709 9.134 9.134
84 1HD1 ILE 61 1HD1 ILE 61 5.795 11.594 11.594
85 2HD1 ILE 61 3HD1 ILE 61 7.448 12.161 12.161
86 3HD1 ILE 61 2HD1 ILE 61 6.177 13.290 13.290
87 H ARG 62 H ARG 62 7.989 7.951 7.951
88 HA ARG 62 HA ARG 62 10.848 8.167 8.167
89 1HB ARG 62 2HB ARG 62 8.911 6.003 6.003
90 2HB ARG 62 1HB ARG 62 10.554 5.769 5.769
91 1HG ARG 62 2HG ARG 62 11.382 6.068 6.068
92 2HG ARG 62 1HG ARG 62 9.746 6.288 6.288
93 1HD ARG 62 2HD ARG 62 9.187 3.975 3.975
94 2HD ARG 62 1HD ARG 62 10.869 3.780 3.780
95 HE ARG 62 HE ARG 62 9.818 3.585 3.585
96 1HH1 ARG 62 2HH1 ARG 62 11.809 5.621 5.621
97 2HH1 ARG 62 1HH1 ARG 62 13.284 4.744 4.744
98 1HH2 ARG 62 1HH2 ARG 62 11.946 1.841 1.841
99 2HH2 ARG 62 2HH2 ARG 62 13.364 2.513 2.513
100 H ILE 63 H ILE 63 8.912 7.642 7.642
101 HA ILE 63 HA ILE 63 11.249 7.909 7.909
102 HB ILE 63 HB ILE 63 9.386 8.053 8.053
103 1HG1 ILE 63 2HG1 ILE 63 7.250 6.894 6.894
104 2HG1 ILE 63 1HG1 ILE 63 7.664 7.122 7.122
105 1HG2 ILE 63 1HG2 ILE 63 10.783 6.075 6.075
106 2HG2 ILE 63 3HG2 ILE 63 9.730 5.593 5.593
107 3HG2 ILE 63 2HG2 ILE 63 9.134 5.578 5.578
108 1HD1 ILE 63 2HD1 ILE 63 7.204 9.345 9.345
109 2HD1 ILE 63 1HD1 ILE 63 6.101 8.841 8.841
110 3HD1 ILE 63 3HD1 ILE 63 7.604 9.582 9.582
111 H LEU 64 H LEU 64 8.874 10.229 10.229
112 HA LEU 64 HA LEU 64 9.573 12.229 12.229
113 1HB LEU 64 2HB LEU 64 7.377 12.081 12.081
114 2HB LEU 64 1HB LEU 64 8.202 12.087 12.087
115 HG LEU 64 HG LEU 64 8.941 14.280 14.280
116 1HD1 LEU 64 1HD1 LEU 64 7.410 14.208 14.208
117 2HD1 LEU 64 3HD1 LEU 64 8.097 15.667 15.667
118 3HD1 LEU 64 2HD1 LEU 64 9.154 14.376 14.376
119 1HD2 LEU 64 2HD2 LEU 64 5.950 13.978 13.978
120 2HD2 LEU 64 1HD2 LEU 64 6.731 13.960 13.960
121 3HD2 LEU 64 3HD2 LEU 64 6.701 15.437 15.437
122 H GLN 65 H GLN 65 10.858 11.113 11.113
123 HA GLN 65 HA GLN 65 12.596 13.495 13.495
124 1HB GLN 65 2HB GLN 65 12.148 10.962 10.962
125 2HB GLN 65 1HB GLN 65 13.684 11.778 11.778
126 1HG GLN 65 2HG GLN 65 12.136 12.608 12.608
127 2HG GLN 65 1HG GLN 65 12.428 13.903 13.903
128 1HE2 GLN 65 2HE2 GLN 65 9.018 13.622 13.622
129 2HE2 GLN 65 1HE2 GLN 65 10.588 13.749 13.749
130 H GLN 66 H GLN 66 12.929 10.029 10.029
131 HA GLN 66 HA GLN 66 15.640 10.041 10.041
132 1HB GLN 66 2HB GLN 66 13.218 8.449 8.449
133 2HB GLN 66 1HB GLN 66 14.792 7.997 7.997
134 1HG GLN 66 2HG GLN 66 15.602 7.555 7.555
135 2HG GLN 66 1HG GLN 66 14.138 8.218 8.218
136 1HE2 GLN 66 2HE2 GLN 66 12.393 5.183 5.183
137 2HE2 GLN 66 1HE2 GLN 66 12.410 6.798 6.798
138 H LEU 67 H LEU 67 12.957 10.902 10.902
139 HA LEU 67 HA LEU 67 14.731 11.281 11.281
140 1HB LEU 67 2HB LEU 67 11.781 11.935 11.935
141 2HB LEU 67 1HB LEU 67 12.574 11.953 11.953
142 HG LEU 67 HG LEU 67 12.427 9.479 9.479
143 1HD1 LEU 67 3HD1 LEU 67 10.731 10.179 10.179
144 2HD1 LEU 67 2HD1 LEU 67 10.670 8.658 8.658
145 3HD1 LEU 67 1HD1 LEU 67 10.157 10.140 10.140
146 1HD2 LEU 67 2HD2 LEU 67 13.220 9.741 9.741
147 2HD2 LEU 67 1HD2 LEU 67 14.309 9.399 9.399
148 3HD2 LEU 67 3HD2 LEU 67 13.080 8.237 8.237
149 H LEU 68 H LEU 68 13.206 13.280 13.280
150 HA LEU 68 HA LEU 68 13.869 15.753 15.753
151 1HB LEU 68 2HB LEU 68 12.045 15.671 15.671
152 2HB LEU 68 1HB LEU 68 13.108 14.919 14.919
153 HG LEU 68 HG LEU 68 14.452 16.844 16.844
154 1HD1 LEU 68 1HD1 LEU 68 12.374 18.185 18.185
155 2HD1 LEU 68 3HD1 LEU 68 13.661 19.053 19.053
156 3HD1 LEU 68 2HD1 LEU 68 14.060 17.885 17.885
157 1HD2 LEU 68 3HD2 LEU 68 11.486 17.392 17.392
158 2HD2 LEU 68 2HD2 LEU 68 12.614 16.624 16.624
159 3HD2 LEU 68 1HD2 LEU 68 12.787 18.327 18.327
160 H PHE 69 H PHE 69 15.540 13.238 13.238
161 HA PHE 69 HA PHE 69 17.609 14.895 14.895
162 1HB PHE 69 2HB PHE 69 17.705 11.995 11.995
163 2HB PHE 69 1HB PHE 69 19.040 12.764 12.764
164 HD1 PHE 69 HD1 PHE 69 16.511 14.173 14.173
165 HD2 PHE 69 HD2 PHE 69 18.123 10.310 10.310
166 HE1 PHE 69 HE1 PHE 69 15.651 13.357 13.357
167 HE2 PHE 69 HE2 PHE 69 17.250 9.499 9.499
168 HZ PHE 69 HZ PHE 69 16.009 11.017 11.017
169 H ILE 70 H ILE 70 17.036 13.469 13.469
170 HA ILE 70 HA ILE 70 19.551 13.810 13.810
171 HB ILE 70 HB ILE 70 16.752 14.278 14.278
172 1HG1 ILE 70 2HG1 ILE 70 18.279 11.649 11.649
173 2HG1 ILE 70 1HG1 ILE 70 17.392 11.981 11.981
174 1HG2 ILE 70 1HG2 ILE 70 18.622 14.957 14.957
175 2HG2 ILE 70 3HG2 ILE 70 19.357 13.374 13.374
176 3HG2 ILE 70 2HG2 ILE 70 17.796 13.542 13.542
177 1HD1 ILE 70 2HD1 ILE 70 15.350 12.344 12.344
178 2HD1 ILE 70 1HD1 ILE 70 16.263 11.894 11.894
179 3HD1 ILE 70 3HD1 ILE 70 16.017 10.732 10.732
180 H HIS 71 H HIS 71 17.041 16.238 16.238
181 HA HIS 71 HA HIS 71 18.249 18.333 18.333
182 1HB HIS 71 2HB HIS 71 16.119 19.012 19.012
183 2HB HIS 71 1HB HIS 71 16.154 18.050 18.050
184 HD1 HIS 71 HD1 HIS 71 16.031 21.481 21.481
185 HD2 HIS 71 HD2 HIS 71 18.011 19.258 19.258
186 HE1 HIS 71 HE1 HIS 71 16.722 23.004 23.004
187 H PHE 72 H PHE 72 18.904 17.195 17.195
188 HA PHE 72 HA PHE 72 20.740 19.412 19.412
189 1HB PHE 72 2HB PHE 72 19.183 17.876 17.876
190 2HB PHE 72 1HB PHE 72 20.600 16.859 16.859
191 HD1 PHE 72 HD1 PHE 72 22.369 19.760 19.760
192 HD2 PHE 72 HD2 PHE 72 19.495 17.913 17.913
193 HE1 PHE 72 HE1 PHE 72 23.207 21.062 21.062
194 HE2 PHE 72 HE2 PHE 72 20.347 19.225 19.225
195 HZ PHE 72 HZ PHE 72 22.201 20.805 20.805
196 H ARG 73 H ARG 73 20.914 16.535 16.535
197 HA ARG 73 HA ARG 73 23.855 16.274 16.274
198 1HB ARG 73 2HB ARG 73 21.765 14.446 14.446
199 2HB ARG 73 1HB ARG 73 23.439 14.000 14.000
200 1HG ARG 73 2HG ARG 73 22.995 14.822 14.822
201 2HG ARG 73 1HG ARG 73 21.345 14.812 14.812
202 1HD ARG 73 2HD ARG 73 22.967 12.296 12.296
203 2HD ARG 73 1HD ARG 73 22.066 12.650 12.650
204 HE ARG 73 HE ARG 73 20.088 12.995 12.995
205 1HH1 ARG 73 1HH2 ARG 73 21.854 10.332 10.332
206 2HH1 ARG 73 2HH2 ARG 73 21.314 9.288 9.288
207 1HH2 ARG 73 2HH1 ARG 73 19.704 11.923 11.923
208 2HH2 ARG 73 1HH1 ARG 73 20.042 10.231 10.231
209 H ILE 74 H ILE 74 21.464 17.291 17.291
210 HA ILE 74 HA ILE 74 23.269 17.463 17.463
211 HB ILE 74 HB ILE 74 20.251 17.676 17.676
212 1HG1 ILE 74 2HG1 ILE 74 22.108 15.964 15.964
213 2HG1 ILE 74 1HG1 ILE 74 21.040 15.475 15.475
214 1HG2 ILE 74 1HG2 ILE 74 20.819 19.629 19.629
215 2HG2 ILE 74 3HG2 ILE 74 21.648 18.545 18.545
216 3HG2 ILE 74 2HG2 ILE 74 19.907 18.432 18.432
217 1HD1 ILE 74 3HD1 ILE 74 19.065 16.075 16.075
218 2HD1 ILE 74 2HD1 ILE 74 20.193 16.456 16.456
219 3HD1 ILE 74 1HD1 ILE 74 20.083 14.818 14.818
220 H GLY 75 H GLY 75 21.321 19.553 19.553
221 1HA GLY 75 2HA GLY 75 21.721 22.049 22.049
222 2HA GLY 75 1HA GLY 75 21.706 21.762 21.762
223 H CYS 76 H CYS 76 23.879 20.734 20.734
224 HA CYS 76 HA CYS 76 25.880 22.731 22.731
225 1HB CYS 76 2HB CYS 76 27.367 21.065 21.065
226 2HB CYS 76 1HB CYS 76 25.815 21.185 21.185
227 HG CYS 76 HG CYS 76 26.889 18.698 18.698
228 H ARG 77 H ARG 77 25.304 20.015 20.015
229 HA ARG 77 HA ARG 77 27.946 20.253 20.253
230 1HB ARG 77 2HB ARG 77 25.587 18.418 18.418
231 2HB ARG 77 1HB ARG 77 27.164 18.296 18.296
232 1HG ARG 77 2HG ARG 77 28.104 18.094 18.094
233 2HG ARG 77 1HG ARG 77 26.440 17.904 17.904
234 1HD ARG 77 2HD ARG 77 27.389 15.677 15.677
235 2HD ARG 77 1HD ARG 77 26.243 15.947 15.947
236 HE ARG 77 HE ARG 77 29.205 16.328 16.328
237 1HH1 ARG 77 1HH2 ARG 77 28.401 17.404 17.404
238 2HH1 ARG 77 2HH2 ARG 77 27.979 16.121 16.121
239 1HH2 ARG 77 2HH1 ARG 77 27.645 13.805 13.805
240 2HH2 ARG 77 1HH1 ARG 77 27.498 14.006 14.006
241 H HIS 78 H HIS 78 24.843 21.573 21.573
242 HA HIS 78 HA HIS 78 24.898 21.860 21.860
243 1HB HIS 78 2HB HIS 78 22.762 22.675 22.675
244 2HB HIS 78 1HB HIS 78 22.947 22.204 22.204
245 HD1 HIS 78 HD1 HIS 78 24.006 25.211 25.211
246 HD2 HIS 78 HD2 HIS 78 22.175 24.214 24.214
247 HE1 HIS 78 HE1 HIS 78 23.385 27.332 27.332
248 H SER 79 H SER 79 26.502 23.498 23.498
249 HA SER 79 HA SER 79 28.160 25.049 25.049
250 1HB SER 79 2HB SER 79 26.126 26.443 26.443
251 2HB SER 79 1HB SER 79 25.893 26.730 26.730
252 HG SER 79 HG SER 79 27.416 28.165 28.165
253 H ARG 80 H ARG 80 29.928 25.244 25.244
254 HA ARG 80 HA ARG 80 29.702 26.508 26.508
255 1HB ARG 80 2HB ARG 80 29.061 24.102 24.102
256 2HB ARG 80 1HB ARG 80 30.617 23.579 23.579
257 1HG ARG 80 2HG ARG 80 30.832 23.743 23.743
258 2HG ARG 80 1HG ARG 80 31.714 25.102 25.102
259 1HD ARG 80 2HD ARG 80 29.631 26.548 26.548
260 2HD ARG 80 1HD ARG 80 28.916 25.174 25.174
261 HE ARG 80 HE ARG 80 31.206 26.804 26.804
262 1HH1 ARG 80 2HH1 ARG 80 32.103 24.300 24.300
263 2HH1 ARG 80 1HH1 ARG 80 31.274 23.948 23.948
264 1HH2 ARG 80 1HH2 ARG 80 28.770 26.328 26.328
265 2HH2 ARG 80 2HH2 ARG 80 29.302 25.138 25.138
266 H ILE 81 H ILE 81 31.214 27.958 27.958
267 HA ILE 81 HA ILE 81 33.854 26.965 26.965
268 HB ILE 81 HB ILE 81 32.705 29.828 29.828
269 1HG1 ILE 81 2HG1 ILE 81 32.829 29.736 29.736
270 2HG1 ILE 81 1HG1 ILE 81 33.137 28.020 28.020
271 1HG2 ILE 81 2HG2 ILE 81 35.325 28.875 28.875
272 2HG2 ILE 81 1HG2 ILE 81 34.690 30.506 30.506
273 3HG2 ILE 81 3HG2 ILE 81 35.179 29.857 29.857
274 1HD1 ILE 81 3HD1 ILE 81 30.620 29.419 29.419
275 2HD1 ILE 81 2HD1 ILE 81 30.753 28.506 28.506
276 3HD1 ILE 81 1HD1 ILE 81 30.897 27.685 27.685
277 H GLY 82 H GLY 82 35.771 27.676 27.676
278 1HA GLY 82 2HA GLY 82 35.786 29.210 29.210
279 2HA GLY 82 1HA GLY 82 35.523 27.514 27.514
280 1HN NH2 83 1HT GLY 82 37.979 28.510 28.510
281 2HN NH2 83 2HT GLY 82 39.199 27.928 27.928
Start of MODEL 17
1 1H ACE 50 1HA ACE 50 -3.522 -3.964 -3.964
2 2H ACE 50 2HA ACE 50 -3.551 -5.557 -5.557
3 3H ACE 50 3HA ACE 50 -2.052 -4.934 -4.934
4 H TYR 50 H TYR 50 -4.524 -3.845 -3.845
5 HA TYR 50 HA TYR 50 -4.464 -2.995 -2.995
6 1HB TYR 50 2HB TYR 50 -2.736 -4.927 -4.927
7 2HB TYR 50 1HB TYR 50 -1.493 -3.712 -3.712
8 HD1 TYR 50 HD1 TYR 50 -4.487 -4.537 -4.537
9 HD2 TYR 50 HD2 TYR 50 -0.864 -2.311 -2.311
10 HE1 TYR 50 HE1 TYR 50 -4.744 -3.918 -3.918
11 HE2 TYR 50 HE2 TYR 50 -1.127 -1.694 -1.694
12 HH TYR 50 HH TYR 50 -3.141 -3.226 -3.226
13 H GLY 51 H GLY 51 -1.482 -2.208 -2.208
14 1HA GLY 51 2HA GLY 51 -1.530 0.575 0.575
15 2HA GLY 51 1HA GLY 51 -0.227 -0.155 -0.155
16 H ASP 52 H ASP 52 -2.552 2.121 2.121
17 HA ASP 52 HA ASP 52 -3.140 1.541 1.541
18 1HB ASP 52 2HB ASP 52 -5.091 1.729 1.729
19 2HB ASP 52 1HB ASP 52 -4.604 3.345 3.345
20 H THR 53 H THR 53 -3.585 4.738 4.738
21 HA THR 53 HA THR 53 -2.224 6.090 6.090
22 HB THR 53 HB THR 53 -3.793 7.184 7.184
23 HG1 THR 53 HG1 THR 53 -2.657 8.842 8.842
24 1HG2 THR 53 3HG2 THR 53 -2.861 6.065 6.065
25 2HG2 THR 53 2HG2 THR 53 -1.417 7.050 7.050
26 3HG2 THR 53 1HG2 THR 53 -2.962 7.810 7.810
27 H TRP 54 H TRP 54 -0.760 4.715 4.715
28 HA TRP 54 HA TRP 54 1.707 6.136 6.136
29 1HB TRP 54 2HB TRP 54 0.912 3.434 3.434
30 2HB TRP 54 1HB TRP 54 2.623 3.812 3.812
31 HD1 TRP 54 HD1 TRP 54 -0.316 4.587 4.587
32 HE1 TRP 54 HE1 TRP 54 0.245 6.385 6.385
33 HE3 TRP 54 HE3 TRP 54 4.044 6.021 6.021
34 HZ2 TRP 54 HZ2 TRP 54 2.286 8.176 8.176
35 HZ3 TRP 54 HZ3 TRP 54 5.339 7.846 7.846
36 HH2 TRP 54 HH2 TRP 54 4.448 8.914 8.914
37 H ALA 55 H ALA 55 0.857 3.046 3.046
38 HA ALA 55 HA ALA 55 3.409 2.847 2.847
39 1HB ALA 55 3HB ALA 55 0.740 1.531 1.531
40 2HB ALA 55 2HB ALA 55 2.295 1.038 1.038
41 3HB ALA 55 1HB ALA 55 1.985 0.876 0.876
42 H GLY 56 H GLY 56 0.164 3.847 3.847
43 1HA GLY 56 2HA GLY 56 0.494 4.413 4.413
44 2HA GLY 56 1HA GLY 56 -0.671 5.228 5.228
45 H VAL 57 H VAL 57 1.389 6.319 6.319
46 HA VAL 57 HA VAL 57 2.258 8.537 8.537
47 HB VAL 57 HB VAL 57 1.947 8.336 8.336
48 1HG1 VAL 57 3HG1 VAL 57 2.588 10.780 10.780
49 2HG1 VAL 57 2HG1 VAL 57 2.294 10.788 10.788
50 3HG1 VAL 57 1HG1 VAL 57 3.718 9.998 9.998
51 1HG2 VAL 57 2HG2 VAL 57 -0.197 8.314 8.314
52 2HG2 VAL 57 1HG2 VAL 57 -0.022 9.803 9.803
53 3HG2 VAL 57 3HG2 VAL 57 0.261 9.779 9.779
54 H GLU 58 H GLU 58 3.621 6.416 6.416
55 HA GLU 58 HA GLU 58 6.186 7.638 7.638
56 1HB GLU 58 2HB GLU 58 5.233 4.809 4.809
57 2HB GLU 58 1HB GLU 58 6.937 5.173 5.173
58 1HG GLU 58 2HG GLU 58 4.810 6.737 6.737
59 2HG GLU 58 1HG GLU 58 5.711 5.389 5.389
60 H ALA 59 H ALA 59 4.462 5.498 5.498
61 HA ALA 59 HA ALA 59 6.775 4.731 4.731
62 1HB ALA 59 3HB ALA 59 4.790 3.335 3.335
63 2HB ALA 59 2HB ALA 59 3.829 4.619 4.619
64 3HB ALA 59 1HB ALA 59 5.112 3.830 3.830
65 H ILE 60 H ILE 60 4.513 7.396 7.396
66 HA ILE 60 HA ILE 60 5.451 8.090 8.090
67 HB ILE 60 HB ILE 60 3.880 10.097 10.097
68 1HG1 ILE 60 2HG1 ILE 60 2.368 8.755 8.755
69 2HG1 ILE 60 1HG1 ILE 60 3.753 9.676 9.676
70 1HG2 ILE 60 2HG2 ILE 60 2.677 7.308 7.308
71 2HG2 ILE 60 1HG2 ILE 60 1.839 8.720 8.720
72 3HG2 ILE 60 3HG2 ILE 60 3.234 8.087 8.087
73 1HD1 ILE 60 3HD1 ILE 60 2.924 11.662 11.662
74 2HD1 ILE 60 2HD1 ILE 60 1.497 10.744 10.744
75 3HD1 ILE 60 1HD1 ILE 60 1.794 11.119 11.119
76 H ILE 61 H ILE 61 5.616 9.177 9.177
77 HA ILE 61 HA ILE 61 6.940 11.577 11.577
78 HB ILE 61 HB ILE 61 5.524 10.548 10.548
79 1HG1 ILE 61 2HG1 ILE 61 6.168 12.891 12.891
80 2HG1 ILE 61 1HG1 ILE 61 5.963 12.357 12.357
81 1HG2 ILE 61 3HG2 ILE 61 7.270 8.900 8.900
82 2HG2 ILE 61 2HG2 ILE 61 8.402 10.177 10.177
83 3HG2 ILE 61 1HG2 ILE 61 6.959 10.016 10.016
84 1HD1 ILE 61 2HD1 ILE 61 8.680 12.656 12.656
85 2HD1 ILE 61 1HD1 ILE 61 7.993 13.829 13.829
86 3HD1 ILE 61 3HD1 ILE 61 8.428 12.233 12.233
87 H ARG 62 H ARG 62 7.919 8.226 8.226
88 HA ARG 62 HA ARG 62 10.701 8.952 8.952
89 1HB ARG 62 2HB ARG 62 9.739 6.670 6.670
90 2HB ARG 62 1HB ARG 62 9.636 6.354 6.354
91 1HG ARG 62 2HG ARG 62 12.153 6.711 6.711
92 2HG ARG 62 1HG ARG 62 12.181 6.988 6.988
93 1HD ARG 62 2HD ARG 62 12.809 4.665 4.665
94 2HD ARG 62 1HD ARG 62 11.220 4.668 4.668
95 HE ARG 62 HE ARG 62 11.475 4.571 4.571
96 1HH1 ARG 62 2HH1 ARG 62 8.946 4.120 4.120
97 2HH1 ARG 62 1HH1 ARG 62 8.591 2.543 2.543
98 1HH2 ARG 62 1HH2 ARG 62 11.695 2.227 2.227
99 2HH2 ARG 62 2HH2 ARG 62 10.176 1.450 1.450
100 H ILE 63 H ILE 63 9.153 7.897 7.897
101 HA ILE 63 HA ILE 63 11.522 8.316 8.316
102 HB ILE 63 HB ILE 63 9.870 7.962 7.962
103 1HG1 ILE 63 2HG1 ILE 63 7.723 6.782 6.782
104 2HG1 ILE 63 1HG1 ILE 63 7.925 7.357 7.357
105 1HG2 ILE 63 1HG2 ILE 63 11.278 6.188 6.188
106 2HG2 ILE 63 3HG2 ILE 63 10.074 5.911 5.911
107 3HG2 ILE 63 2HG2 ILE 63 9.714 5.532 5.532
108 1HD1 ILE 63 1HD1 ILE 63 7.560 9.115 9.115
109 2HD1 ILE 63 3HD1 ILE 63 6.338 8.721 8.721
110 3HD1 ILE 63 2HD1 ILE 63 7.699 9.684 9.684
111 H LEU 64 H LEU 64 8.836 10.430 10.430
112 HA LEU 64 HA LEU 64 9.404 12.333 12.333
113 1HB LEU 64 2HB LEU 64 7.203 12.096 12.096
114 2HB LEU 64 1HB LEU 64 7.934 12.251 12.251
115 HG LEU 64 HG LEU 64 8.504 14.479 14.479
116 1HD1 LEU 64 1HD1 LEU 64 7.205 14.144 14.144
117 2HD1 LEU 64 3HD1 LEU 64 7.730 15.687 15.687
118 3HD1 LEU 64 2HD1 LEU 64 8.913 14.453 14.453
119 1HD2 LEU 64 3HD2 LEU 64 5.607 13.908 13.908
120 2HD2 LEU 64 2HD2 LEU 64 6.230 14.019 14.019
121 3HD2 LEU 64 1HD2 LEU 64 6.184 15.452 15.452
122 H GLN 65 H GLN 65 10.474 11.710 11.710
123 HA GLN 65 HA GLN 65 12.026 14.205 14.205
124 1HB GLN 65 2HB GLN 65 11.735 11.712 11.712
125 2HB GLN 65 1HB GLN 65 13.069 12.807 12.807
126 1HG GLN 65 2HG GLN 65 10.731 13.203 13.203
127 2HG GLN 65 1HG GLN 65 11.693 14.561 14.561
128 1HE2 GLN 65 2HE2 GLN 65 8.165 13.877 13.877
129 2HE2 GLN 65 1HE2 GLN 65 8.850 12.578 12.578
130 H GLN 66 H GLN 66 12.652 10.795 10.795
131 HA GLN 66 HA GLN 66 15.431 10.891 10.891
132 1HB GLN 66 2HB GLN 66 15.073 8.694 8.694
133 2HB GLN 66 1HB GLN 66 13.374 8.987 8.987
134 1HG GLN 66 2HG GLN 66 13.239 9.345 9.345
135 2HG GLN 66 1HG GLN 66 14.952 8.950 8.950
136 1HE2 GLN 66 2HE2 GLN 66 13.390 5.810 5.810
137 2HE2 GLN 66 1HE2 GLN 66 13.778 7.238 7.238
138 H LEU 67 H LEU 67 12.855 11.371 11.371
139 HA LEU 67 HA LEU 67 14.706 11.838 11.838
140 1HB LEU 67 2HB LEU 67 12.720 12.145 12.145
141 2HB LEU 67 1HB LEU 67 12.372 10.878 10.878
142 HG LEU 67 HG LEU 67 11.321 12.704 12.704
143 1HD1 LEU 67 3HD1 LEU 67 12.040 14.731 14.731
144 2HD1 LEU 67 2HD1 LEU 67 11.125 14.058 14.058
145 3HD1 LEU 67 1HD1 LEU 67 10.306 14.602 14.602
146 1HD2 LEU 67 3HD2 LEU 67 10.021 11.791 11.791
147 2HD2 LEU 67 2HD2 LEU 67 10.036 10.893 10.893
148 3HD2 LEU 67 1HD2 LEU 67 9.134 12.392 12.392
149 H LEU 68 H LEU 68 12.861 13.814 13.814
150 HA LEU 68 HA LEU 68 13.600 16.301 16.301
151 1HB LEU 68 2HB LEU 68 12.745 15.649 15.649
152 2HB LEU 68 1HB LEU 68 13.173 17.284 17.284
153 HG LEU 68 HG LEU 68 11.022 15.690 15.690
154 1HD1 LEU 68 2HD1 LEU 68 10.686 17.749 17.749
155 2HD1 LEU 68 1HD1 LEU 68 9.385 17.024 17.024
156 3HD1 LEU 68 3HD1 LEU 68 10.364 16.034 16.034
157 1HD2 LEU 68 2HD2 LEU 68 11.650 18.695 18.695
158 2HD2 LEU 68 1HD2 LEU 68 12.011 17.647 17.647
159 3HD2 LEU 68 3HD2 LEU 68 10.349 17.953 17.953
160 H PHE 69 H PHE 69 15.297 13.945 13.945
161 HA PHE 69 HA PHE 69 17.305 15.835 15.835
162 1HB PHE 69 2HB PHE 69 17.464 12.825 12.825
163 2HB PHE 69 1HB PHE 69 18.717 13.720 13.720
164 HD1 PHE 69 HD1 PHE 69 16.095 15.342 15.342
165 HD2 PHE 69 HD2 PHE 69 17.671 11.385 11.385
166 HE1 PHE 69 HE1 PHE 69 15.039 14.805 14.805
167 HE2 PHE 69 HE2 PHE 69 16.604 10.850 10.850
168 HZ PHE 69 HZ PHE 69 15.282 12.554 12.554
169 H ILE 70 H ILE 70 16.764 13.903 13.903
170 HA ILE 70 HA ILE 70 19.294 14.071 14.071
171 HB ILE 70 HB ILE 70 16.582 14.189 14.189
172 1HG1 ILE 70 2HG1 ILE 70 16.462 12.434 12.434
173 2HG1 ILE 70 1HG1 ILE 70 16.694 11.644 11.644
174 1HG2 ILE 70 1HG2 ILE 70 19.243 12.987 12.987
175 2HG2 ILE 70 3HG2 ILE 70 17.726 12.886 12.886
176 3HG2 ILE 70 2HG2 ILE 70 18.485 14.441 14.441
177 1HD1 ILE 70 2HD1 ILE 70 19.165 11.429 11.429
178 2HD1 ILE 70 1HD1 ILE 70 18.691 12.131 12.131
179 3HD1 ILE 70 3HD1 ILE 70 18.029 10.598 10.598
180 H HIS 71 H HIS 71 16.680 16.526 16.526
181 HA HIS 71 HA HIS 71 17.978 18.171 18.171
182 1HB HIS 71 2HB HIS 71 16.276 19.663 19.663
183 2HB HIS 71 1HB HIS 71 15.653 18.470 18.470
184 HD1 HIS 71 HD1 HIS 71 16.560 21.921 21.921
185 HD2 HIS 71 HD2 HIS 71 17.008 18.698 18.698
186 HE1 HIS 71 HE1 HIS 71 16.974 22.789 22.789
187 H PHE 72 H PHE 72 18.681 17.666 17.666
188 HA PHE 72 HA PHE 72 20.513 19.918 19.918
189 1HB PHE 72 2HB PHE 72 19.158 18.705 18.705
190 2HB PHE 72 1HB PHE 72 20.319 17.402 17.402
191 HD1 PHE 72 HD1 PHE 72 19.836 20.872 20.872
192 HD2 PHE 72 HD2 PHE 72 22.644 17.683 17.683
193 HE1 PHE 72 HE1 PHE 72 21.380 22.067 22.067
194 HE2 PHE 72 HE2 PHE 72 24.176 18.875 18.875
195 HZ PHE 72 HZ PHE 72 23.551 21.072 21.072
196 H ARG 73 H ARG 73 20.720 16.711 16.711
197 HA ARG 73 HA ARG 73 23.668 16.666 16.666
198 1HB ARG 73 2HB ARG 73 21.534 14.737 14.737
199 2HB ARG 73 1HB ARG 73 23.213 14.279 14.279
200 1HG ARG 73 2HG ARG 73 22.801 15.409 15.409
201 2HG ARG 73 1HG ARG 73 21.140 15.153 15.153
202 1HD ARG 73 2HD ARG 73 23.216 12.922 12.922
203 2HD ARG 73 1HD ARG 73 22.002 13.230 13.230
204 HE ARG 73 HE ARG 73 20.454 12.941 12.941
205 1HH1 ARG 73 1HH2 ARG 73 22.985 11.414 11.414
206 2HH1 ARG 73 2HH2 ARG 73 22.542 9.783 9.783
207 1HH2 ARG 73 2HH1 ARG 73 19.830 10.835 10.835
208 2HH2 ARG 73 1HH1 ARG 73 20.664 9.443 9.443
209 H ILE 74 H ILE 74 21.135 16.977 16.977
210 HA ILE 74 HA ILE 74 22.735 17.119 17.119
211 HB ILE 74 HB ILE 74 19.868 17.598 17.598
212 1HG1 ILE 74 2HG1 ILE 74 19.342 16.070 16.070
213 2HG1 ILE 74 1HG1 ILE 74 20.907 16.287 16.287
214 1HG2 ILE 74 1HG2 ILE 74 20.871 18.771 18.771
215 2HG2 ILE 74 3HG2 ILE 74 19.193 18.637 18.637
216 3HG2 ILE 74 2HG2 ILE 74 20.280 19.692 19.692
217 1HD1 ILE 74 2HD1 ILE 74 20.490 14.975 14.975
218 2HD1 ILE 74 1HD1 ILE 74 20.755 14.113 14.113
219 3HD1 ILE 74 3HD1 ILE 74 22.018 15.116 15.116
220 H GLY 75 H GLY 75 21.311 19.645 19.645
221 1HA GLY 75 2HA GLY 75 22.336 21.902 21.902
222 2HA GLY 75 1HA GLY 75 22.123 21.832 21.832
223 H CYS 76 H CYS 76 23.901 20.029 20.029
224 HA CYS 76 HA CYS 76 26.354 21.347 21.347
225 1HB CYS 76 2HB CYS 76 25.681 19.391 19.391
226 2HB CYS 76 1HB CYS 76 25.885 18.340 18.340
227 HG CYS 76 HG CYS 76 28.155 19.432 19.432
228 H ARG 77 H ARG 77 25.774 18.589 18.589
229 HA ARG 77 HA ARG 77 28.209 18.691 18.691
230 1HB ARG 77 2HB ARG 77 25.495 17.506 17.506
231 2HB ARG 77 1HB ARG 77 26.435 17.690 17.690
232 1HG ARG 77 2HG ARG 77 26.847 15.487 15.487
233 2HG ARG 77 1HG ARG 77 28.312 16.438 16.438
234 1HD ARG 77 2HD ARG 77 27.837 17.048 17.048
235 2HD ARG 77 1HD ARG 77 26.532 15.872 15.872
236 HE ARG 77 HE ARG 77 29.395 15.191 15.191
237 1HH1 ARG 77 2HH1 ARG 77 26.358 13.911 13.911
238 2HH1 ARG 77 1HH1 ARG 77 26.720 12.598 12.598
239 1HH2 ARG 77 1HH2 ARG 77 29.976 13.827 13.827
240 2HH2 ARG 77 2HH2 ARG 77 28.877 12.552 12.552
241 H HIS 78 H HIS 78 25.255 20.532 20.532
242 HA HIS 78 HA HIS 78 26.489 21.679 21.679
243 1HB HIS 78 2HB HIS 78 23.893 22.393 22.393
244 2HB HIS 78 1HB HIS 78 24.430 23.133 23.133
245 HD1 HIS 78 HD1 HIS 78 23.058 22.084 22.084
246 HD2 HIS 78 HD2 HIS 78 24.307 19.350 19.350
247 HE1 HIS 78 HE1 HIS 78 22.325 19.794 19.794
248 H SER 79 H SER 79 26.581 22.193 22.193
249 HA SER 79 HA SER 79 27.072 25.080 25.080
250 1HB SER 79 2HB SER 79 25.727 24.096 24.096
251 2HB SER 79 1HB SER 79 27.107 23.120 23.120
252 HG SER 79 HG SER 79 28.022 25.589 25.589
253 H ARG 80 H ARG 80 29.076 22.187 22.187
254 HA ARG 80 HA ARG 80 31.443 24.016 24.016
255 1HB ARG 80 2HB ARG 80 31.018 22.228 22.228
256 2HB ARG 80 1HB ARG 80 31.375 21.015 21.015
257 1HG ARG 80 2HG ARG 80 33.623 22.429 22.429
258 2HG ARG 80 1HG ARG 80 33.213 23.124 23.124
259 1HD ARG 80 2HD ARG 80 33.602 20.145 20.145
260 2HD ARG 80 1HD ARG 80 34.773 21.212 21.212
261 HE ARG 80 HE ARG 80 33.353 21.374 21.374
262 1HH1 ARG 80 2HH1 ARG 80 30.727 21.317 21.317
263 2HH1 ARG 80 1HH1 ARG 80 30.179 19.677 19.677
264 1HH2 ARG 80 1HH2 ARG 80 33.393 18.419 18.419
265 2HH2 ARG 80 2HH2 ARG 80 31.752 17.967 17.967
266 H ILE 81 H ILE 81 30.694 24.115 24.115
267 HA ILE 81 HA ILE 81 32.703 22.438 22.438
268 HB ILE 81 HB ILE 81 31.023 22.051 22.051
269 1HG1 ILE 81 2HG1 ILE 81 28.948 22.929 22.929
270 2HG1 ILE 81 1HG1 ILE 81 29.484 23.982 23.982
271 1HG2 ILE 81 3HG2 ILE 81 31.523 20.283 20.283
272 2HG2 ILE 81 2HG2 ILE 81 30.274 20.915 20.915
273 3HG2 ILE 81 1HG2 ILE 81 29.843 20.194 20.194
274 1HD1 ILE 81 1HD1 ILE 81 28.740 22.281 22.281
275 2HD1 ILE 81 3HD1 ILE 81 28.169 21.254 21.254
276 3HD1 ILE 81 2HD1 ILE 81 27.417 22.812 22.812
277 H GLY 82 H GLY 82 32.892 23.161 23.161
278 1HA GLY 82 2HA GLY 82 32.233 25.784 25.784
279 2HA GLY 82 1HA GLY 82 33.869 25.777 25.777
280 1HN NH2 83 1HT GLY 82 34.483 26.091 26.091
281 2HN NH2 83 2HT GLY 82 34.637 24.667 24.667
Start of MODEL 18
1 1H ACE 50 1HA ACE 50 1.695 -1.809 -1.809
2 2H ACE 50 2HA ACE 50 0.940 -2.789 -2.789
3 3H ACE 50 3HA ACE 50 0.957 -3.358 -3.358
4 H TYR 50 H TYR 50 -1.405 -3.212 -3.212
5 HA TYR 50 HA TYR 50 -3.571 -2.299 -2.299
6 1HB TYR 50 2HB TYR 50 -2.775 -2.749 -2.749
7 2HB TYR 50 1HB TYR 50 -3.083 -1.028 -1.028
8 HD1 TYR 50 HD1 TYR 50 -5.450 -0.397 -0.397
9 HD2 TYR 50 HD2 TYR 50 -4.586 -4.057 -4.057
10 HE1 TYR 50 HE1 TYR 50 -7.829 -0.853 -0.853
11 HE2 TYR 50 HE2 TYR 50 -6.986 -4.499 -4.499
12 HH TYR 50 HH TYR 50 -9.166 -2.817 -2.817
13 H GLY 51 H GLY 51 -1.517 -0.726 -0.726
14 1HA GLY 51 2HA GLY 51 -2.647 2.019 2.019
15 2HA GLY 51 1HA GLY 51 -0.910 1.740 1.740
16 H ASP 52 H ASP 52 -3.351 2.821 2.821
17 HA ASP 52 HA ASP 52 -2.708 1.333 1.333
18 1HB ASP 52 2HB ASP 52 -5.081 1.086 1.086
19 2HB ASP 52 1HB ASP 52 -5.235 2.792 2.792
20 H THR 53 H THR 53 -4.137 4.491 4.491
21 HA THR 53 HA THR 53 -2.955 5.895 5.895
22 HB THR 53 HB THR 53 -3.636 7.897 7.897
23 HG1 THR 53 HG1 THR 53 -3.937 7.169 7.169
24 1HG2 THR 53 2HG2 THR 53 -5.678 5.606 5.606
25 2HG2 THR 53 1HG2 THR 53 -6.038 7.310 7.310
26 3HG2 THR 53 3HG2 THR 53 -5.321 6.732 6.732
27 H TRP 54 H TRP 54 -1.912 5.441 5.441
28 HA TRP 54 HA TRP 54 0.339 7.187 7.187
29 1HB TRP 54 2HB TRP 54 -0.230 6.545 6.545
30 2HB TRP 54 1HB TRP 54 -0.584 4.885 4.885
31 HD1 TRP 54 HD1 TRP 54 1.106 3.284 3.284
32 HE1 TRP 54 HE1 TRP 54 3.593 3.251 3.251
33 HE3 TRP 54 HE3 TRP 54 2.173 7.927 7.927
34 HZ2 TRP 54 HZ2 TRP 54 5.708 4.974 4.974
35 HZ3 TRP 54 HZ3 TRP 54 4.526 8.764 8.764
36 HH2 TRP 54 HH2 TRP 54 6.282 7.272 7.272
37 H ALA 55 H ALA 55 0.196 3.752 3.752
38 HA ALA 55 HA ALA 55 2.830 3.139 3.139
39 1HB ALA 55 1HB ALA 55 0.294 1.734 1.734
40 2HB ALA 55 3HB ALA 55 1.900 1.017 1.017
41 3HB ALA 55 2HB ALA 55 1.103 1.424 1.424
42 H GLY 56 H GLY 56 0.174 3.955 3.955
43 1HA GLY 56 2HA GLY 56 1.636 3.682 3.682
44 2HA GLY 56 1HA GLY 56 0.114 4.543 4.543
45 H VAL 57 H VAL 57 1.038 6.462 6.462
46 HA VAL 57 HA VAL 57 2.323 8.257 8.257
47 HB VAL 57 HB VAL 57 0.583 8.863 8.863
48 1HG1 VAL 57 1HG1 VAL 57 3.198 9.202 9.202
49 2HG1 VAL 57 3HG1 VAL 57 1.631 9.772 9.772
50 3HG1 VAL 57 2HG1 VAL 57 1.933 8.056 8.056
51 1HG2 VAL 57 1HG2 VAL 57 2.942 10.679 10.679
52 2HG2 VAL 57 3HG2 VAL 57 1.462 10.545 10.545
53 3HG2 VAL 57 2HG2 VAL 57 1.414 11.203 11.203
54 H GLU 58 H GLU 58 3.520 6.543 6.543
55 HA GLU 58 HA GLU 58 6.018 8.019 8.019
56 1HB GLU 58 2HB GLU 58 5.247 6.522 6.522
57 2HB GLU 58 1HB GLU 58 5.614 5.137 5.137
58 1HG GLU 58 2HG GLU 58 7.521 5.700 5.700
59 2HG GLU 58 1HG GLU 58 7.998 5.803 5.803
60 H ALA 59 H ALA 59 4.626 5.446 5.446
61 HA ALA 59 HA ALA 59 7.006 4.389 4.389
62 1HB ALA 59 2HB ALA 59 4.931 3.059 3.059
63 2HB ALA 59 1HB ALA 59 4.116 4.178 4.178
64 3HB ALA 59 3HB ALA 59 5.448 3.195 3.195
65 H ILE 60 H ILE 60 4.646 6.766 6.766
66 HA ILE 60 HA ILE 60 5.857 7.099 7.099
67 HB ILE 60 HB ILE 60 4.343 9.160 9.160
68 1HG1 ILE 60 2HG1 ILE 60 2.782 8.241 8.241
69 2HG1 ILE 60 1HG1 ILE 60 4.128 9.313 9.313
70 1HG2 ILE 60 1HG2 ILE 60 2.995 6.499 6.499
71 2HG2 ILE 60 3HG2 ILE 60 2.252 7.811 7.811
72 3HG2 ILE 60 2HG2 ILE 60 3.641 6.978 6.978
73 1HD1 ILE 60 1HD1 ILE 60 3.262 10.947 10.947
74 2HD1 ILE 60 3HD1 ILE 60 1.842 9.923 9.923
75 3HD1 ILE 60 2HD1 ILE 60 2.176 10.692 10.692
76 H ILE 61 H ILE 61 5.778 8.537 8.537
77 HA ILE 61 HA ILE 61 7.149 10.901 10.901
78 HB ILE 61 HB ILE 61 6.742 9.029 9.029
79 1HG1 ILE 61 2HG1 ILE 61 6.607 12.060 12.060
80 2HG1 ILE 61 1HG1 ILE 61 5.272 11.008 11.008
81 1HG2 ILE 61 1HG2 ILE 61 9.063 10.905 10.905
82 2HG2 ILE 61 3HG2 ILE 61 8.288 10.041 10.041
83 3HG2 ILE 61 2HG2 ILE 61 9.068 9.136 9.136
84 1HD1 ILE 61 2HD1 ILE 61 5.330 10.019 10.019
85 2HD1 ILE 61 1HD1 ILE 61 6.658 11.085 11.085
86 3HD1 ILE 61 3HD1 ILE 61 5.092 11.753 11.753
87 H ARG 62 H ARG 62 8.323 7.619 7.619
88 HA ARG 62 HA ARG 62 11.193 8.088 8.088
89 1HB ARG 62 2HB ARG 62 9.565 5.823 5.823
90 2HB ARG 62 1HB ARG 62 11.316 5.824 5.824
91 1HG ARG 62 2HG ARG 62 11.332 6.040 6.040
92 2HG ARG 62 1HG ARG 62 9.589 6.112 6.112
93 1HD ARG 62 2HD ARG 62 11.300 3.769 3.769
94 2HD ARG 62 1HD ARG 62 10.264 3.815 3.815
95 HE ARG 62 HE ARG 62 8.618 4.360 4.360
96 1HH1 ARG 62 2HH1 ARG 62 10.488 2.318 2.318
97 2HH1 ARG 62 1HH1 ARG 62 9.677 0.831 0.831
98 1HH2 ARG 62 1HH2 ARG 62 7.560 2.365 2.365
99 2HH2 ARG 62 2HH2 ARG 62 7.948 0.865 0.865
100 H ILE 63 H ILE 63 8.893 8.134 8.134
101 HA ILE 63 HA ILE 63 11.019 8.370 8.370
102 HB ILE 63 HB ILE 63 8.077 8.708 8.708
103 1HG1 ILE 63 2HG1 ILE 63 7.886 6.842 6.842
104 2HG1 ILE 63 1HG1 ILE 63 7.902 6.124 6.124
105 1HG2 ILE 63 3HG2 ILE 63 10.333 7.188 7.188
106 2HG2 ILE 63 2HG2 ILE 63 8.701 7.368 7.368
107 3HG2 ILE 63 1HG2 ILE 63 9.735 8.773 8.773
108 1HD1 ILE 63 1HD1 ILE 63 10.338 5.549 5.549
109 2HD1 ILE 63 3HD1 ILE 63 10.326 6.230 6.230
110 3HD1 ILE 63 2HD1 ILE 63 9.332 4.864 4.864
111 H LEU 64 H LEU 64 9.120 10.471 10.471
112 HA LEU 64 HA LEU 64 9.441 12.698 12.698
113 1HB LEU 64 2HB LEU 64 7.786 13.789 13.789
114 2HB LEU 64 1HB LEU 64 7.466 12.142 12.142
115 HG LEU 64 HG LEU 64 8.841 12.352 12.352
116 1HD1 LEU 64 1HD1 LEU 64 8.801 15.319 15.319
117 2HD1 LEU 64 3HD1 LEU 64 9.313 14.601 14.601
118 3HD1 LEU 64 2HD1 LEU 64 10.256 14.357 14.357
119 1HD2 LEU 64 3HD2 LEU 64 6.303 12.660 12.660
120 2HD2 LEU 64 2HD2 LEU 64 7.071 13.678 13.678
121 3HD2 LEU 64 1HD2 LEU 64 6.555 14.352 14.352
122 H GLN 65 H GLN 65 10.895 11.516 11.516
123 HA GLN 65 HA GLN 65 12.580 13.925 13.925
124 1HB GLN 65 2HB GLN 65 13.595 12.816 12.816
125 2HB GLN 65 1HB GLN 65 11.902 12.389 12.389
126 1HG GLN 65 2HG GLN 65 12.740 10.212 10.212
127 2HG GLN 65 1HG GLN 65 14.278 10.633 10.633
128 1HE2 GLN 65 2HE2 GLN 65 11.047 9.396 9.396
129 2HE2 GLN 65 1HE2 GLN 65 10.994 9.930 9.930
130 H GLN 66 H GLN 66 12.935 10.565 10.565
131 HA GLN 66 HA GLN 66 15.599 10.702 10.702
132 1HB GLN 66 2HB GLN 66 13.123 9.282 9.282
133 2HB GLN 66 1HB GLN 66 14.568 9.055 9.055
134 1HG GLN 66 2HG GLN 66 15.764 8.386 8.386
135 2HG GLN 66 1HG GLN 66 14.210 8.445 8.445
136 1HE2 GLN 66 2HE2 GLN 66 13.142 5.401 5.401
137 2HE2 GLN 66 1HE2 GLN 66 12.643 6.763 6.763
138 H LEU 67 H LEU 67 12.805 11.661 11.661
139 HA LEU 67 HA LEU 67 14.359 12.499 12.499
140 1HB LEU 67 2HB LEU 67 11.483 13.178 13.178
141 2HB LEU 67 1HB LEU 67 12.175 13.447 13.447
142 HG LEU 67 HG LEU 67 12.018 10.719 10.719
143 1HD1 LEU 67 3HD1 LEU 67 10.365 11.863 11.863
144 2HD1 LEU 67 2HD1 LEU 67 10.241 10.225 10.225
145 3HD1 LEU 67 1HD1 LEU 67 9.759 11.570 11.570
146 1HD2 LEU 67 3HD2 LEU 67 12.815 11.408 11.408
147 2HD2 LEU 67 2HD2 LEU 67 13.901 10.806 10.806
148 3HD2 LEU 67 1HD2 LEU 67 12.625 9.787 9.787
149 H LEU 68 H LEU 68 12.975 14.109 14.109
150 HA LEU 68 HA LEU 68 13.754 16.759 16.759
151 1HB LEU 68 2HB LEU 68 13.277 15.620 15.620
152 2HB LEU 68 1HB LEU 68 13.704 17.303 17.303
153 HG LEU 68 HG LEU 68 11.249 16.007 16.007
154 1HD1 LEU 68 1HD1 LEU 68 11.096 16.086 16.086
155 2HD1 LEU 68 3HD1 LEU 68 11.432 17.804 17.804
156 3HD1 LEU 68 2HD1 LEU 68 9.955 17.190 17.190
157 1HD2 LEU 68 2HD2 LEU 68 12.037 18.935 18.935
158 2HD2 LEU 68 1HD2 LEU 68 12.085 18.047 18.047
159 3HD2 LEU 68 3HD2 LEU 68 10.554 18.343 18.343
160 H PHE 69 H PHE 69 15.510 14.024 14.024
161 HA PHE 69 HA PHE 69 17.782 15.588 15.588
162 1HB PHE 69 2HB PHE 69 17.597 12.672 12.672
163 2HB PHE 69 1HB PHE 69 18.980 13.365 13.365
164 HD1 PHE 69 HD2 PHE 69 16.706 14.994 14.994
165 HD2 PHE 69 HD1 PHE 69 17.762 10.960 10.960
166 HE1 PHE 69 HE2 PHE 69 15.775 14.273 14.273
167 HE2 PHE 69 HE1 PHE 69 16.822 10.242 10.242
168 HZ PHE 69 HZ PHE 69 15.827 11.895 11.895
169 H ILE 70 H ILE 70 16.756 13.988 13.988
170 HA ILE 70 HA ILE 70 19.100 14.128 14.128
171 HB ILE 70 HB ILE 70 16.271 14.635 14.635
172 1HG1 ILE 70 2HG1 ILE 70 16.188 12.708 12.708
173 2HG1 ILE 70 1HG1 ILE 70 16.194 12.092 12.092
174 1HG2 ILE 70 2HG2 ILE 70 18.691 13.347 13.347
175 2HG2 ILE 70 1HG2 ILE 70 17.072 13.451 13.451
176 3HG2 ILE 70 3HG2 ILE 70 17.985 14.910 14.910
177 1HD1 ILE 70 1HD1 ILE 70 18.666 11.588 11.588
178 2HD1 ILE 70 3HD1 ILE 70 18.502 12.185 12.185
179 3HD1 ILE 70 2HD1 ILE 70 17.618 10.775 10.775
180 H HIS 71 H HIS 71 16.776 16.660 16.660
181 HA HIS 71 HA HIS 71 17.689 18.628 18.628
182 1HB HIS 71 2HB HIS 71 15.795 19.337 19.337
183 2HB HIS 71 1HB HIS 71 16.341 18.645 18.645
184 HD1 HIS 71 HD1 HIS 71 16.206 21.858 21.858
185 HD2 HIS 71 HD2 HIS 71 18.474 19.998 19.998
186 HE1 HIS 71 HE1 HIS 71 17.443 23.606 23.606
187 H PHE 72 H PHE 72 18.957 17.712 17.712
188 HA PHE 72 HA PHE 72 21.007 19.728 19.728
189 1HB PHE 72 2HB PHE 72 20.135 18.409 18.409
190 2HB PHE 72 1HB PHE 72 20.958 16.998 16.998
191 HD1 PHE 72 HD2 PHE 72 21.574 20.512 20.512
192 HD2 PHE 72 HD1 PHE 72 23.287 16.665 16.665
193 HE1 PHE 72 HE2 PHE 72 23.665 21.239 21.239
194 HE2 PHE 72 HE1 PHE 72 25.363 17.396 17.396
195 HZ PHE 72 HZ PHE 72 25.561 19.683 19.683
196 H ARG 73 H ARG 73 20.806 16.674 16.674
197 HA ARG 73 HA ARG 73 23.652 16.320 16.320
198 1HB ARG 73 2HB ARG 73 21.208 14.921 14.921
199 2HB ARG 73 1HB ARG 73 22.819 14.243 14.243
200 1HG ARG 73 2HG ARG 73 22.334 15.009 15.009
201 2HG ARG 73 1HG ARG 73 20.722 14.801 14.801
202 1HD ARG 73 2HD ARG 73 22.910 12.664 12.664
203 2HD ARG 73 1HD ARG 73 21.515 12.640 12.640
204 HE ARG 73 HE ARG 73 20.298 12.711 12.711
205 1HH1 ARG 73 1HH2 ARG 73 22.065 10.515 10.515
206 2HH1 ARG 73 2HH2 ARG 73 22.154 9.288 9.288
207 1HH2 ARG 73 2HH1 ARG 73 20.743 11.357 11.357
208 2HH2 ARG 73 1HH1 ARG 73 21.373 9.780 9.780
209 H ILE 74 H ILE 74 20.843 17.378 17.378
210 HA ILE 74 HA ILE 74 22.007 17.937 17.937
211 HB ILE 74 HB ILE 74 19.461 18.417 18.417
212 1HG1 ILE 74 2HG1 ILE 74 18.401 17.519 17.519
213 2HG1 ILE 74 1HG1 ILE 74 19.798 17.821 17.821
214 1HG2 ILE 74 1HG2 ILE 74 20.078 20.243 20.243
215 2HG2 ILE 74 3HG2 ILE 74 18.518 20.065 20.065
216 3HG2 ILE 74 2HG2 ILE 74 19.871 20.747 20.747
217 1HD1 ILE 74 1HD1 ILE 74 19.751 15.851 15.851
218 2HD1 ILE 74 3HD1 ILE 74 19.601 15.412 15.412
219 3HD1 ILE 74 2HD1 ILE 74 21.091 16.088 16.088
220 H GLY 75 H GLY 75 21.293 20.129 20.129
221 1HA GLY 75 2HA GLY 75 22.583 22.438 22.438
222 2HA GLY 75 1HA GLY 75 22.431 22.103 22.103
223 H CYS 76 H CYS 76 23.911 19.941 19.941
224 HA CYS 76 HA CYS 76 26.562 20.814 20.814
225 1HB CYS 76 2HB CYS 76 25.609 18.874 18.874
226 2HB CYS 76 1HB CYS 76 25.528 17.968 17.968
227 HG CYS 76 HG CYS 76 28.029 18.353 18.353
228 H ARG 77 H ARG 77 25.273 18.578 18.578
229 HA ARG 77 HA ARG 77 27.626 18.300 18.300
230 1HB ARG 77 2HB ARG 77 24.694 17.915 17.915
231 2HB ARG 77 1HB ARG 77 25.629 18.116 18.116
232 1HG ARG 77 2HG ARG 77 25.354 15.738 15.738
233 2HG ARG 77 1HG ARG 77 27.036 16.206 16.206
234 1HD ARG 77 2HD ARG 77 25.549 16.143 16.143
235 2HD ARG 77 1HD ARG 77 26.204 14.674 14.674
236 HE ARG 77 HE ARG 77 27.741 16.876 16.876
237 1HH1 ARG 77 2HH1 ARG 77 29.292 16.828 16.828
238 2HH1 ARG 77 1HH1 ARG 77 30.271 15.409 15.409
239 1HH2 ARG 77 1HH2 ARG 77 28.231 13.902 13.902
240 2HH2 ARG 77 2HH2 ARG 77 29.662 13.698 13.698
241 H HIS 78 H HIS 78 25.307 20.938 20.938
242 HA HIS 78 HA HIS 78 26.373 22.111 22.111
243 1HB HIS 78 2HB HIS 78 24.597 23.283 23.283
244 2HB HIS 78 1HB HIS 78 24.952 24.068 24.068
245 HD1 HIS 78 HD1 HIS 78 22.087 23.550 23.550
246 HD2 HIS 78 HD2 HIS 78 24.717 20.575 20.575
247 HE1 HIS 78 HE1 HIS 78 20.807 21.804 21.804
248 H SER 79 H SER 79 27.538 21.900 21.900
249 HA SER 79 HA SER 79 29.304 22.888 22.888
250 1HB SER 79 2HB SER 79 30.427 22.067 22.067
251 2HB SER 79 1HB SER 79 30.095 23.597 23.597
252 HG SER 79 HG SER 79 31.215 24.548 24.548
253 H ARG 80 H ARG 80 26.954 24.773 24.773
254 HA ARG 80 HA ARG 80 28.101 27.406 27.406
255 1HB ARG 80 2HB ARG 80 25.364 26.654 26.654
256 2HB ARG 80 1HB ARG 80 25.815 28.196 28.196
257 1HG ARG 80 2HG ARG 80 26.380 26.869 26.869
258 2HG ARG 80 1HG ARG 80 25.660 25.477 25.477
259 1HD ARG 80 2HD ARG 80 23.859 26.275 26.275
260 2HD ARG 80 1HD ARG 80 23.554 27.069 27.069
261 HE ARG 80 HE ARG 80 24.296 28.361 28.361
262 1HH1 ARG 80 1HH2 ARG 80 26.522 29.320 29.320
263 2HH1 ARG 80 2HH2 ARG 80 25.937 30.680 30.680
264 1HH2 ARG 80 2HH1 ARG 80 22.587 29.659 29.659
265 2HH2 ARG 80 1HH1 ARG 80 23.614 30.874 30.874
266 H ILE 81 H ILE 81 27.573 25.322 25.322
267 HA ILE 81 HA ILE 81 27.429 27.086 27.086
268 HB ILE 81 HB ILE 81 26.775 24.725 24.725
269 1HG1 ILE 81 2HG1 ILE 81 29.233 25.127 25.127
270 2HG1 ILE 81 1HG1 ILE 81 27.667 25.835 25.835
271 1HG2 ILE 81 3HG2 ILE 81 29.701 24.010 24.010
272 2HG2 ILE 81 2HG2 ILE 81 28.444 22.863 22.863
273 3HG2 ILE 81 1HG2 ILE 81 28.364 23.727 23.727
274 1HD1 ILE 81 3HD1 ILE 81 28.242 22.841 22.841
275 2HD1 ILE 81 2HD1 ILE 81 28.000 23.762 23.762
276 3HD1 ILE 81 1HD1 ILE 81 26.674 23.560 23.560
277 H GLY 82 H GLY 82 28.980 28.647 28.647
278 1HA GLY 82 2HA GLY 82 31.272 28.931 28.931
279 2HA GLY 82 1HA GLY 82 31.844 28.087 28.087
280 1HN NH2 83 1HT GLY 82 29.663 29.529 29.529
281 2HN NH2 83 2HT GLY 82 30.322 31.090 31.090
Start of MODEL 19
1 1H ACE 50 1HA ACE 50 -5.678 2.000 2.000
2 2H ACE 50 2HA ACE 50 -5.697 1.053 1.053
3 3H ACE 50 3HA ACE 50 -6.846 0.687 0.687
4 H TYR 50 H TYR 50 -6.191 -0.701 -0.701
5 HA TYR 50 HA TYR 50 -3.697 -2.182 -2.182
6 1HB TYR 50 2HB TYR 50 -5.983 -3.167 -3.167
7 2HB TYR 50 1HB TYR 50 -5.610 -2.436 -2.436
8 HD1 TYR 50 HD2 TYR 50 -4.435 -4.925 -4.925
9 HD2 TYR 50 HD1 TYR 50 -3.939 -3.430 -3.430
10 HE1 TYR 50 HE2 TYR 50 -3.022 -6.842 -6.842
11 HE2 TYR 50 HE1 TYR 50 -2.530 -5.358 -5.358
12 HH TYR 50 HH TYR 50 -2.410 -8.109 -8.109
13 H GLY 51 H GLY 51 -2.782 0.180 0.180
14 1HA GLY 51 2HA GLY 51 -1.331 1.547 1.547
15 2HA GLY 51 1HA GLY 51 -0.999 0.122 0.122
16 H ASP 52 H ASP 52 -1.453 0.308 0.308
17 HA ASP 52 HA ASP 52 -2.314 0.879 0.879
18 1HB ASP 52 2HB ASP 52 -4.561 0.385 0.385
19 2HB ASP 52 1HB ASP 52 -4.675 1.993 1.993
20 H THR 53 H THR 53 -3.197 3.499 3.499
21 HA THR 53 HA THR 53 -2.532 5.611 5.611
22 HB THR 53 HB THR 53 -2.896 7.013 7.013
23 HG1 THR 53 HG1 THR 53 -3.821 4.892 4.892
24 1HG2 THR 53 3HG2 THR 53 -4.975 4.773 4.773
25 2HG2 THR 53 2HG2 THR 53 -5.286 6.336 6.336
26 3HG2 THR 53 1HG2 THR 53 -4.900 6.240 6.240
27 H TRP 54 H TRP 54 -1.153 4.703 4.703
28 HA TRP 54 HA TRP 54 1.104 6.282 6.282
29 1HB TRP 54 2HB TRP 54 0.724 4.916 4.916
30 2HB TRP 54 1HB TRP 54 0.363 3.495 3.495
31 HD1 TRP 54 HD1 TRP 54 2.227 1.776 1.776
32 HE1 TRP 54 HE1 TRP 54 4.703 1.650 1.650
33 HE3 TRP 54 HE3 TRP 54 2.847 6.511 6.511
34 HZ2 TRP 54 HZ2 TRP 54 6.682 3.401 3.401
35 HZ3 TRP 54 HZ3 TRP 54 5.095 7.349 7.349
36 HH2 TRP 54 HH2 TRP 54 7.012 5.770 5.770
37 H ALA 55 H ALA 55 1.323 3.000 3.000
38 HA ALA 55 HA ALA 55 3.854 3.149 3.149
39 1HB ALA 55 1HB ALA 55 1.497 1.388 1.388
40 2HB ALA 55 3HB ALA 55 3.181 1.056 1.056
41 3HB ALA 55 2HB ALA 55 2.660 1.033 1.033
42 H GLY 56 H GLY 56 0.682 3.753 3.753
43 1HA GLY 56 2HA GLY 56 1.363 4.153 4.153
44 2HA GLY 56 1HA GLY 56 0.010 4.948 4.948
45 H VAL 57 H VAL 57 1.621 6.309 6.309
46 HA VAL 57 HA VAL 57 2.491 8.571 8.571
47 HB VAL 57 HB VAL 57 2.542 8.172 8.172
48 1HG1 VAL 57 3HG1 VAL 57 2.937 10.741 10.741
49 2HG1 VAL 57 2HG1 VAL 57 2.876 10.662 10.662
50 3HG1 VAL 57 1HG1 VAL 57 4.199 9.916 9.916
51 1HG2 VAL 57 3HG2 VAL 57 0.231 8.247 8.247
52 2HG2 VAL 57 2HG2 VAL 57 0.540 9.678 9.678
53 3HG2 VAL 57 1HG2 VAL 57 0.624 9.761 9.761
54 H GLU 58 H GLU 58 4.034 6.245 6.245
55 HA GLU 58 HA GLU 58 6.640 7.494 7.494
56 1HB GLU 58 2HB GLU 58 5.541 4.785 4.785
57 2HB GLU 58 1HB GLU 58 7.217 4.774 4.774
58 1HG GLU 58 2HG GLU 58 6.833 5.075 5.075
59 2HG GLU 58 1HG GLU 58 7.836 6.306 6.306
60 H ALA 59 H ALA 59 4.704 5.549 5.549
61 HA ALA 59 HA ALA 59 6.685 4.864 4.864
62 1HB ALA 59 2HB ALA 59 4.633 3.499 3.499
63 2HB ALA 59 1HB ALA 59 3.636 4.850 4.850
64 3HB ALA 59 3HB ALA 59 4.714 4.075 4.075
65 H ILE 60 H ILE 60 4.288 7.474 7.474
66 HA ILE 60 HA ILE 60 4.994 8.423 8.423
67 HB ILE 60 HB ILE 60 3.615 10.484 10.484
68 1HG1 ILE 60 2HG1 ILE 60 2.288 9.036 9.036
69 2HG1 ILE 60 1HG1 ILE 60 3.832 9.769 9.769
70 1HG2 ILE 60 3HG2 ILE 60 2.264 7.764 7.764
71 2HG2 ILE 60 2HG2 ILE 60 1.435 9.267 9.267
72 3HG2 ILE 60 1HG2 ILE 60 2.657 8.649 8.649
73 1HD1 ILE 60 2HD1 ILE 60 1.485 11.228 11.228
74 2HD1 ILE 60 1HD1 ILE 60 2.028 11.373 11.373
75 3HD1 ILE 60 3HD1 ILE 60 3.054 11.945 11.945
76 H ILE 61 H ILE 61 5.794 8.981 8.981
77 HA ILE 61 HA ILE 61 7.142 11.417 11.417
78 HB ILE 61 HB ILE 61 6.650 9.661 9.661
79 1HG1 ILE 61 2HG1 ILE 61 7.274 12.602 12.602
80 2HG1 ILE 61 1HG1 ILE 61 5.698 11.852 11.852
81 1HG2 ILE 61 3HG2 ILE 61 8.955 9.055 9.055
82 2HG2 ILE 61 2HG2 ILE 61 9.454 10.743 10.743
83 3HG2 ILE 61 1HG2 ILE 61 8.541 10.012 10.012
84 1HD1 ILE 61 1HD1 ILE 61 6.197 11.051 11.051
85 2HD1 ILE 61 3HD1 ILE 61 7.759 11.853 11.853
86 3HD1 ILE 61 2HD1 ILE 61 6.286 12.796 12.796
87 H ARG 62 H ARG 62 7.950 8.089 8.089
88 HA ARG 62 HA ARG 62 10.754 8.039 8.039
89 1HB ARG 62 2HB ARG 62 9.167 6.020 6.020
90 2HB ARG 62 1HB ARG 62 8.969 6.399 6.399
91 1HG ARG 62 2HG ARG 62 10.623 4.712 4.712
92 2HG ARG 62 1HG ARG 62 11.539 6.185 6.185
93 1HD ARG 62 2HD ARG 62 12.615 4.797 4.797
94 2HD ARG 62 1HD ARG 62 11.916 6.201 6.201
95 HE ARG 62 HE ARG 62 10.274 3.729 3.729
96 1HH1 ARG 62 2HH1 ARG 62 9.227 5.686 5.686
97 2HH1 ARG 62 1HH1 ARG 62 9.854 5.296 5.296
98 1HH2 ARG 62 1HH2 ARG 62 12.405 3.262 3.262
99 2HH2 ARG 62 2HH2 ARG 62 11.714 3.824 3.824
100 H ILE 63 H ILE 63 8.885 8.155 8.155
101 HA ILE 63 HA ILE 63 11.166 8.856 8.856
102 HB ILE 63 HB ILE 63 9.235 9.022 9.022
103 1HG1 ILE 63 2HG1 ILE 63 7.232 7.612 7.612
104 2HG1 ILE 63 1HG1 ILE 63 7.657 7.660 7.660
105 1HG2 ILE 63 2HG2 ILE 63 9.848 6.437 6.437
106 2HG2 ILE 63 1HG2 ILE 63 9.206 6.535 6.535
107 3HG2 ILE 63 3HG2 ILE 63 10.817 7.140 7.140
108 1HD1 ILE 63 3HD1 ILE 63 6.948 10.045 10.045
109 2HD1 ILE 63 2HD1 ILE 63 5.950 9.307 9.307
110 3HD1 ILE 63 1HD1 ILE 63 7.400 10.145 10.145
111 H LEU 64 H LEU 64 8.661 10.788 10.788
112 HA LEU 64 HA LEU 64 9.160 13.042 13.042
113 1HB LEU 64 2HB LEU 64 7.032 12.703 12.703
114 2HB LEU 64 1HB LEU 64 7.898 12.495 12.495
115 HG LEU 64 HG LEU 64 8.621 14.729 14.729
116 1HD1 LEU 64 3HD1 LEU 64 7.024 14.998 14.998
117 2HD1 LEU 64 2HD1 LEU 64 7.722 16.355 16.355
118 3HD1 LEU 64 1HD1 LEU 64 8.770 15.155 15.155
119 1HD2 LEU 64 1HD2 LEU 64 5.622 14.442 14.442
120 2HD2 LEU 64 3HD2 LEU 64 6.439 14.208 14.208
121 3HD2 LEU 64 2HD2 LEU 64 6.360 15.810 15.810
122 H GLN 65 H GLN 65 10.515 11.689 11.689
123 HA GLN 65 HA GLN 65 12.163 14.132 14.132
124 1HB GLN 65 2HB GLN 65 11.783 11.520 11.520
125 2HB GLN 65 1HB GLN 65 13.280 12.393 12.393
126 1HG GLN 65 2HG GLN 65 11.432 13.036 13.036
127 2HG GLN 65 1HG GLN 65 12.095 14.390 14.390
128 1HE2 GLN 65 2HE2 GLN 65 8.269 13.277 13.277
129 2HE2 GLN 65 1HE2 GLN 65 9.309 12.093 12.093
130 H GLN 66 H GLN 66 12.692 10.715 10.715
131 HA GLN 66 HA GLN 66 15.418 10.937 10.937
132 1HB GLN 66 2HB GLN 66 13.139 9.237 9.237
133 2HB GLN 66 1HB GLN 66 14.761 8.898 8.898
134 1HG GLN 66 2HG GLN 66 15.501 8.571 8.571
135 2HG GLN 66 1HG GLN 66 13.877 8.933 8.933
136 1HE2 GLN 66 2HE2 GLN 66 13.213 5.688 5.688
137 2HE2 GLN 66 1HE2 GLN 66 13.139 7.266 7.266
138 H LEU 67 H LEU 67 12.699 11.679 11.679
139 HA LEU 67 HA LEU 67 14.524 12.139 12.139
140 1HB LEU 67 2HB LEU 67 11.545 12.717 12.717
141 2HB LEU 67 1HB LEU 67 12.408 12.798 12.798
142 HG LEU 67 HG LEU 67 12.269 10.278 10.278
143 1HD1 LEU 67 1HD1 LEU 67 10.025 10.869 10.869
144 2HD1 LEU 67 3HD1 LEU 67 10.723 10.962 10.962
145 3HD1 LEU 67 2HD1 LEU 67 10.655 9.423 9.423
146 1HD2 LEU 67 2HD2 LEU 67 13.222 10.656 10.656
147 2HD2 LEU 67 1HD2 LEU 67 14.258 10.335 10.335
148 3HD2 LEU 67 3HD2 LEU 67 13.120 9.125 9.125
149 H LEU 68 H LEU 68 12.757 14.132 14.132
150 HA LEU 68 HA LEU 68 13.418 16.578 16.578
151 1HB LEU 68 2HB LEU 68 11.685 16.144 16.144
152 2HB LEU 68 1HB LEU 68 12.971 15.894 15.894
153 HG LEU 68 HG LEU 68 12.846 18.261 18.261
154 1HD1 LEU 68 3HD1 LEU 68 11.209 17.883 17.883
155 2HD1 LEU 68 2HD1 LEU 68 11.367 19.440 19.440
156 3HD1 LEU 68 1HD1 LEU 68 10.550 18.113 18.113
157 1HD2 LEU 68 2HD2 LEU 68 14.824 18.101 18.101
158 2HD2 LEU 68 1HD2 LEU 68 13.832 19.455 19.455
159 3HD2 LEU 68 3HD2 LEU 68 13.725 17.944 17.944
160 H PHE 69 H PHE 69 15.168 14.174 14.174
161 HA PHE 69 HA PHE 69 17.295 15.942 15.942
162 1HB PHE 69 2HB PHE 69 17.364 12.963 12.963
163 2HB PHE 69 1HB PHE 69 18.675 13.804 13.804
164 HD1 PHE 69 HD1 PHE 69 16.013 15.347 15.347
165 HD2 PHE 69 HD2 PHE 69 17.806 11.492 11.492
166 HE1 PHE 69 HE1 PHE 69 15.090 14.719 14.719
167 HE2 PHE 69 HE2 PHE 69 16.872 10.871 10.871
168 HZ PHE 69 HZ PHE 69 15.510 12.478 12.478
169 H ILE 70 H ILE 70 16.618 14.206 14.206
170 HA ILE 70 HA ILE 70 19.102 14.349 14.349
171 HB ILE 70 HB ILE 70 16.357 14.565 14.565
172 1HG1 ILE 70 2HG1 ILE 70 16.250 12.765 12.765
173 2HG1 ILE 70 1HG1 ILE 70 16.487 11.995 11.995
174 1HG2 ILE 70 1HG2 ILE 70 18.956 13.328 13.328
175 2HG2 ILE 70 3HG2 ILE 70 17.410 13.291 13.291
176 3HG2 ILE 70 2HG2 ILE 70 18.221 14.819 14.819
177 1HD1 ILE 70 2HD1 ILE 70 18.946 11.772 11.772
178 2HD1 ILE 70 1HD1 ILE 70 18.513 12.478 12.478
179 3HD1 ILE 70 3HD1 ILE 70 17.822 10.950 10.950
180 H HIS 71 H HIS 71 16.648 16.971 16.971
181 HA HIS 71 HA HIS 71 17.977 18.545 18.545
182 1HB HIS 71 2HB HIS 71 16.400 20.187 20.187
183 2HB HIS 71 1HB HIS 71 15.680 18.960 18.960
184 HD1 HIS 71 HD1 HIS 71 16.830 22.323 22.323
185 HD2 HIS 71 HD2 HIS 71 17.012 18.896 18.896
186 HE1 HIS 71 HE1 HIS 71 17.280 22.977 22.977
187 H PHE 72 H PHE 72 18.698 17.858 17.858
188 HA PHE 72 HA PHE 72 20.650 19.991 19.991
189 1HB PHE 72 2HB PHE 72 19.401 18.776 18.776
190 2HB PHE 72 1HB PHE 72 20.433 17.389 17.389
191 HD1 PHE 72 HD1 PHE 72 20.522 20.985 20.985
192 HD2 PHE 72 HD2 PHE 72 22.676 17.313 17.313
193 HE1 PHE 72 HE1 PHE 72 22.323 21.988 21.988
194 HE2 PHE 72 HE2 PHE 72 24.463 18.314 18.314
195 HZ PHE 72 HZ PHE 72 24.294 20.648 20.648
196 H ARG 73 H ARG 73 20.618 16.965 16.965
197 HA ARG 73 HA ARG 73 23.550 16.650 16.650
198 1HB ARG 73 2HB ARG 73 21.289 15.019 15.019
199 2HB ARG 73 1HB ARG 73 22.925 14.432 14.432
200 1HG ARG 73 2HG ARG 73 22.434 15.177 15.177
201 2HG ARG 73 1HG ARG 73 20.794 15.241 15.241
202 1HD ARG 73 2HD ARG 73 20.843 12.878 12.878
203 2HD ARG 73 1HD ARG 73 22.479 12.734 12.734
204 HE ARG 73 HE ARG 73 20.488 13.743 13.743
205 1HH1 ARG 73 1HH2 ARG 73 22.580 12.541 12.541
206 2HH1 ARG 73 2HH2 ARG 73 22.186 10.874 10.874
207 1HH2 ARG 73 2HH1 ARG 73 19.702 10.999 10.999
208 2HH2 ARG 73 1HH1 ARG 73 20.486 9.958 9.958
209 H ILE 74 H ILE 74 20.953 16.931 16.931
210 HA ILE 74 HA ILE 74 22.401 17.459 17.459
211 HB ILE 74 HB ILE 74 19.556 17.820 17.820
212 1HG1 ILE 74 2HG1 ILE 74 18.988 16.247 16.247
213 2HG1 ILE 74 1HG1 ILE 74 20.500 16.504 16.504
214 1HG2 ILE 74 1HG2 ILE 74 20.396 18.960 18.960
215 2HG2 ILE 74 3HG2 ILE 74 18.745 18.793 18.793
216 3HG2 ILE 74 2HG2 ILE 74 19.838 19.906 19.906
217 1HD1 ILE 74 1HD1 ILE 74 20.250 15.231 15.231
218 2HD1 ILE 74 3HD1 ILE 74 20.495 14.359 14.359
219 3HD1 ILE 74 2HD1 ILE 74 21.745 15.424 15.424
220 H GLY 75 H GLY 75 21.411 19.750 19.750
221 1HA GLY 75 2HA GLY 75 22.250 22.031 22.031
222 2HA GLY 75 1HA GLY 75 21.936 22.079 22.079
223 H CYS 76 H CYS 76 23.546 20.692 20.692
224 HA CYS 76 HA CYS 76 26.074 21.826 21.826
225 1HB CYS 76 2HB CYS 76 25.151 20.569 20.569
226 2HB CYS 76 1HB CYS 76 25.221 19.085 19.085
227 HG CYS 76 HG CYS 76 27.636 18.825 18.825
228 H ARG 77 H ARG 77 25.479 18.531 18.531
229 HA ARG 77 HA ARG 77 28.109 18.121 18.121
230 1HB ARG 77 2HB ARG 77 25.876 16.528 16.528
231 2HB ARG 77 1HB ARG 77 25.845 16.617 16.617
232 1HG ARG 77 2HG ARG 77 27.226 14.773 14.773
233 2HG ARG 77 1HG ARG 77 28.459 16.014 16.014
234 1HD ARG 77 2HD ARG 77 27.155 14.835 14.835
235 2HD ARG 77 1HD ARG 77 28.768 14.453 14.453
236 HE ARG 77 HE ARG 77 28.168 17.292 17.292
237 1HH1 ARG 77 1HH2 ARG 77 30.923 16.778 16.778
238 2HH1 ARG 77 2HH2 ARG 77 31.495 16.325 16.325
239 1HH2 ARG 77 2HH1 ARG 77 28.242 15.643 15.643
240 2HH2 ARG 77 1HH1 ARG 77 29.910 15.664 15.664
241 H HIS 78 H HIS 78 25.712 20.110 20.110
242 HA HIS 78 HA HIS 78 26.188 19.638 19.638
243 1HB HIS 78 2HB HIS 78 24.277 21.022 21.022
244 2HB HIS 78 1HB HIS 78 25.396 22.265 22.265
245 HD1 HIS 78 HD1 HIS 78 25.887 23.976 23.976
246 HD2 HIS 78 HD2 HIS 78 24.395 20.417 20.417
247 HE1 HIS 78 HE1 HIS 78 25.544 24.240 24.240
248 H SER 79 H SER 79 27.481 22.149 22.149
249 HA SER 79 HA SER 79 30.214 21.946 21.946
250 1HB SER 79 2HB SER 79 29.494 22.595 22.595
251 2HB SER 79 1HB SER 79 28.680 24.030 24.030
252 HG SER 79 HG SER 79 30.611 24.825 24.825
253 H ARG 80 H ARG 80 29.511 22.322 22.322
254 HA ARG 80 HA ARG 80 29.430 23.653 23.653
255 1HB ARG 80 2HB ARG 80 31.657 24.912 24.912
256 2HB ARG 80 1HB ARG 80 31.330 25.427 25.427
257 1HG ARG 80 2HG ARG 80 31.574 22.956 22.956
258 2HG ARG 80 1HG ARG 80 32.230 22.678 22.678
259 1HD ARG 80 2HD ARG 80 34.089 23.129 23.129
260 2HD ARG 80 1HD ARG 80 33.973 24.480 24.480
261 HE ARG 80 HE ARG 80 32.328 25.084 25.084
262 1HH1 ARG 80 2HH1 ARG 80 35.139 23.726 23.726
263 2HH1 ARG 80 1HH1 ARG 80 35.956 25.133 25.133
264 1HH2 ARG 80 1HH2 ARG 80 33.528 27.302 27.302
265 2HH2 ARG 80 2HH2 ARG 80 35.007 27.222 27.222
266 H ILE 81 H ILE 81 27.601 24.645 24.645
267 HA ILE 81 HA ILE 81 26.150 26.454 26.454
268 HB ILE 81 HB ILE 81 27.054 27.509 27.509
269 1HG1 ILE 81 2HG1 ILE 81 25.001 25.269 25.269
270 2HG1 ILE 81 1HG1 ILE 81 26.598 24.988 24.988
271 1HG2 ILE 81 2HG2 ILE 81 25.405 28.872 28.872
272 2HG2 ILE 81 1HG2 ILE 81 24.331 27.490 27.490
273 3HG2 ILE 81 3HG2 ILE 81 24.659 28.238 28.238
274 1HD1 ILE 81 1HD1 ILE 81 26.084 26.424 26.424
275 2HD1 ILE 81 3HD1 ILE 81 24.453 26.678 26.678
276 3HD1 ILE 81 2HD1 ILE 81 24.972 25.074 25.074
277 H GLY 82 H GLY 82 28.892 26.614 26.614
278 1HA GLY 82 2HA GLY 82 30.002 29.238 29.238
279 2HA GLY 82 1HA GLY 82 30.464 28.136 28.136
280 1HN NH2 83 1HT GLY 82 27.686 30.262 30.262
281 2HN NH2 83 2HT GLY 82 27.451 30.821 30.821
Start of MODEL 20
1 1H ACE 50 1HA ACE 50 -4.933 0.886 0.886
2 2H ACE 50 2HA ACE 50 -4.666 1.149 1.149
3 3H ACE 50 3HA ACE 50 -4.192 -0.375 -0.375
4 H TYR 50 H TYR 50 -3.668 3.063 3.063
5 HA TYR 50 HA TYR 50 -1.807 4.340 4.340
6 1HB TYR 50 2HB TYR 50 -0.315 2.012 2.012
7 2HB TYR 50 1HB TYR 50 0.412 3.556 3.556
8 HD1 TYR 50 HD2 TYR 50 -0.539 5.667 5.667
9 HD2 TYR 50 HD1 TYR 50 -1.732 1.802 1.802
10 HE1 TYR 50 HE2 TYR 50 -1.438 6.655 6.655
11 HE2 TYR 50 HE1 TYR 50 -2.631 2.805 2.805
12 HH TYR 50 HH TYR 50 -1.952 5.968 5.968
13 H GLY 51 H GLY 51 -1.172 1.079 1.079
14 1HA GLY 51 2HA GLY 51 0.727 1.849 1.849
15 2HA GLY 51 1HA GLY 51 0.063 0.231 0.231
16 H ASP 52 H ASP 52 -1.458 3.345 3.345
17 HA ASP 52 HA ASP 52 -2.790 2.255 2.255
18 1HB ASP 52 2HB ASP 52 -4.686 3.902 3.902
19 2HB ASP 52 1HB ASP 52 -4.466 2.505 2.505
20 H THR 53 H THR 53 -3.536 5.492 5.492
21 HA THR 53 HA THR 53 -2.281 6.419 6.419
22 HB THR 53 HB THR 53 -2.780 8.148 8.148
23 HG1 THR 53 HG1 THR 53 -4.953 7.844 7.844
24 1HG2 THR 53 3HG2 THR 53 -3.460 8.521 8.521
25 2HG2 THR 53 2HG2 THR 53 -3.657 9.727 9.727
26 3HG2 THR 53 1HG2 THR 53 -2.056 9.246 9.246
27 H TRP 54 H TRP 54 -0.821 6.182 6.182
28 HA TRP 54 HA TRP 54 1.455 7.882 7.882
29 1HB TRP 54 2HB TRP 54 0.578 6.200 6.200
30 2HB TRP 54 1HB TRP 54 2.165 5.615 5.615
31 HD1 TRP 54 HD1 TRP 54 0.647 8.109 8.109
32 HE1 TRP 54 HE1 TRP 54 2.230 9.911 9.911
33 HE3 TRP 54 HE3 TRP 54 4.366 7.245 7.245
34 HZ2 TRP 54 HZ2 TRP 54 4.665 10.859 10.859
35 HZ3 TRP 54 HZ3 TRP 54 6.369 8.702 8.702
36 HH2 TRP 54 HH2 TRP 54 6.514 10.496 10.496
37 H ALA 55 H ALA 55 1.002 4.436 4.436
38 HA ALA 55 HA ALA 55 3.546 3.772 3.772
39 1HB ALA 55 3HB ALA 55 0.861 2.362 2.362
40 2HB ALA 55 2HB ALA 55 2.433 1.648 1.648
41 3HB ALA 55 1HB ALA 55 2.000 2.088 2.088
42 H GLY 56 H GLY 56 0.416 4.384 4.384
43 1HA GLY 56 2HA GLY 56 1.139 4.007 4.007
44 2HA GLY 56 1HA GLY 56 -0.165 5.067 5.067
45 H VAL 57 H VAL 57 1.321 6.887 6.887
46 HA VAL 57 HA VAL 57 2.438 8.461 8.461
47 HB VAL 57 HB VAL 57 1.969 9.024 9.024
48 1HG1 VAL 57 2HG1 VAL 57 2.724 11.013 11.013
49 2HG1 VAL 57 1HG1 VAL 57 2.311 11.427 11.427
50 3HG1 VAL 57 3HG1 VAL 57 3.766 10.519 10.519
51 1HG2 VAL 57 1HG2 VAL 57 -0.098 8.690 8.690
52 2HG2 VAL 57 3HG2 VAL 57 0.023 10.347 10.347
53 3HG2 VAL 57 2HG2 VAL 57 0.457 9.931 9.931
54 H GLU 58 H GLU 58 3.847 6.713 6.713
55 HA GLU 58 HA GLU 58 6.372 8.131 8.131
56 1HB GLU 58 2HB GLU 58 5.390 6.087 6.087
57 2HB GLU 58 1HB GLU 58 6.543 5.220 5.220
58 1HG GLU 58 2HG GLU 58 8.293 6.922 6.922
59 2HG GLU 58 1HG GLU 58 7.111 7.752 7.752
60 H ALA 59 H ALA 59 4.760 5.613 5.613
61 HA ALA 59 HA ALA 59 6.834 4.560 4.560
62 1HB ALA 59 2HB ALA 59 4.723 3.341 3.341
63 2HB ALA 59 1HB ALA 59 3.806 4.554 4.554
64 3HB ALA 59 3HB ALA 59 4.942 3.537 3.537
65 H ILE 60 H ILE 60 4.464 7.134 7.134
66 HA ILE 60 HA ILE 60 5.458 7.511 7.511
67 HB ILE 60 HB ILE 60 4.005 9.645 9.645
68 1HG1 ILE 60 2HG1 ILE 60 2.451 8.561 8.561
69 2HG1 ILE 60 1HG1 ILE 60 3.932 9.395 9.395
70 1HG2 ILE 60 3HG2 ILE 60 3.253 7.542 7.542
71 2HG2 ILE 60 2HG2 ILE 60 2.682 6.948 6.948
72 3HG2 ILE 60 1HG2 ILE 60 1.897 8.325 8.325
73 1HD1 ILE 60 1HD1 ILE 60 1.756 10.571 10.571
74 2HD1 ILE 60 3HD1 ILE 60 2.078 10.993 10.993
75 3HD1 ILE 60 2HD1 ILE 60 3.264 11.365 11.365
76 H ILE 61 H ILE 61 5.849 8.744 8.744
77 HA ILE 61 HA ILE 61 7.265 11.084 11.084
78 HB ILE 61 HB ILE 61 6.859 9.359 9.359
79 1HG1 ILE 61 2HG1 ILE 61 6.960 12.372 12.372
80 2HG1 ILE 61 1HG1 ILE 61 5.517 11.384 11.384
81 1HG2 ILE 61 1HG2 ILE 61 9.373 10.977 10.977
82 2HG2 ILE 61 3HG2 ILE 61 8.563 10.229 10.229
83 3HG2 ILE 61 2HG2 ILE 61 9.182 9.231 9.231
84 1HD1 ILE 61 2HD1 ILE 61 5.808 10.582 10.582
85 2HD1 ILE 61 1HD1 ILE 61 7.197 11.643 11.643
86 3HD1 ILE 61 3HD1 ILE 61 5.614 12.327 12.327
87 H ARG 62 H ARG 62 8.137 7.779 7.779
88 HA ARG 62 HA ARG 62 11.005 8.139 8.139
89 1HB ARG 62 2HB ARG 62 9.339 5.810 5.810
90 2HB ARG 62 1HB ARG 62 11.082 5.767 5.767
91 1HG ARG 62 2HG ARG 62 10.179 6.604 6.604
92 2HG ARG 62 1HG ARG 62 9.029 5.381 5.381
93 1HD ARG 62 2HD ARG 62 12.010 4.957 4.957
94 2HD ARG 62 1HD ARG 62 10.934 4.396 4.396
95 HE ARG 62 HE ARG 62 9.732 3.312 3.312
96 1HH1 ARG 62 2HH1 ARG 62 13.045 3.489 3.489
97 2HH1 ARG 62 1HH1 ARG 62 13.488 1.983 1.983
98 1HH2 ARG 62 1HH2 ARG 62 10.251 1.322 1.322
99 2HH2 ARG 62 2HH2 ARG 62 11.869 0.732 0.732
100 H ILE 63 H ILE 63 8.924 7.394 7.394
101 HA ILE 63 HA ILE 63 11.089 7.720 7.720
102 HB ILE 63 HB ILE 63 9.050 7.766 7.766
103 1HG1 ILE 63 2HG1 ILE 63 7.034 6.533 6.533
104 2HG1 ILE 63 1HG1 ILE 63 7.558 6.876 6.876
105 1HG2 ILE 63 3HG2 ILE 63 9.650 5.369 5.369
106 2HG2 ILE 63 2HG2 ILE 63 8.886 5.282 5.282
107 3HG2 ILE 63 1HG2 ILE 63 10.538 5.845 5.845
108 1HD1 ILE 63 1HD1 ILE 63 7.421 9.325 9.325
109 2HD1 ILE 63 3HD1 ILE 63 6.843 8.914 8.914
110 3HD1 ILE 63 2HD1 ILE 63 5.896 8.509 8.509
111 H LEU 64 H LEU 64 8.772 9.982 9.982
112 HA LEU 64 HA LEU 64 9.302 11.991 11.991
113 1HB LEU 64 2HB LEU 64 7.174 11.779 11.779
114 2HB LEU 64 1HB LEU 64 8.068 11.825 11.825
115 HG LEU 64 HG LEU 64 8.681 14.031 14.031
116 1HD1 LEU 64 2HD1 LEU 64 7.178 13.885 13.885
117 2HD1 LEU 64 1HD1 LEU 64 7.809 15.379 15.379
118 3HD1 LEU 64 3HD1 LEU 64 8.910 14.118 14.118
119 1HD2 LEU 64 2HD2 LEU 64 5.714 13.610 13.610
120 2HD2 LEU 64 1HD2 LEU 64 6.469 13.630 13.630
121 3HD2 LEU 64 3HD2 LEU 64 6.388 15.105 15.105
122 H GLN 65 H GLN 65 10.714 10.974 10.974
123 HA GLN 65 HA GLN 65 12.395 13.394 13.394
124 1HB GLN 65 2HB GLN 65 12.100 10.900 10.900
125 2HB GLN 65 1HB GLN 65 13.627 11.747 11.747
126 1HG GLN 65 2HG GLN 65 12.242 12.655 12.655
127 2HG GLN 65 1HG GLN 65 12.373 13.885 13.885
128 1HE2 GLN 65 2HE2 GLN 65 8.834 13.369 13.369
129 2HE2 GLN 65 1HE2 GLN 65 10.306 13.334 13.334
130 H GLN 66 H GLN 66 12.714 9.969 9.969
131 HA GLN 66 HA GLN 66 15.453 10.019 10.019
132 1HB GLN 66 2HB GLN 66 14.985 7.850 7.850
133 2HB GLN 66 1HB GLN 66 13.407 8.201 8.201
134 1HG GLN 66 2HG GLN 66 12.587 8.754 8.754
135 2HG GLN 66 1HG GLN 66 14.156 8.357 8.357
136 1HE2 GLN 66 2HE2 GLN 66 12.608 5.201 5.201
137 2HE2 GLN 66 1HE2 GLN 66 12.946 6.635 6.635
138 H LEU 67 H LEU 67 12.699 11.011 11.011
139 HA LEU 67 HA LEU 67 14.392 11.587 11.587
140 1HB LEU 67 2HB LEU 67 11.467 12.324 12.324
141 2HB LEU 67 1HB LEU 67 12.248 12.461 12.461
142 HG LEU 67 HG LEU 67 11.952 9.865 9.865
143 1HD1 LEU 67 1HD1 LEU 67 10.356 10.916 10.916
144 2HD1 LEU 67 3HD1 LEU 67 10.188 9.312 9.312
145 3HD1 LEU 67 2HD1 LEU 67 9.749 10.719 10.719
146 1HD2 LEU 67 2HD2 LEU 67 12.828 10.376 10.376
147 2HD2 LEU 67 1HD2 LEU 67 13.865 9.814 9.814
148 3HD2 LEU 67 3HD2 LEU 67 12.577 8.790 8.790
149 H LEU 68 H LEU 68 12.812 13.408 13.408
150 HA LEU 68 HA LEU 68 13.519 15.958 15.958
151 1HB LEU 68 2HB LEU 68 11.755 15.749 15.749
152 2HB LEU 68 1HB LEU 68 12.845 14.872 14.872
153 HG LEU 68 HG LEU 68 14.238 16.747 16.747
154 1HD1 LEU 68 2HD1 LEU 68 12.146 18.313 18.313
155 2HD1 LEU 68 1HD1 LEU 68 13.480 19.066 19.066
156 3HD1 LEU 68 3HD1 LEU 68 13.811 18.016 18.016
157 1HD2 LEU 68 1HD2 LEU 68 11.318 17.345 17.345
158 2HD2 LEU 68 3HD2 LEU 68 12.461 16.450 16.450
159 3HD2 LEU 68 2HD2 LEU 68 12.682 18.172 18.172
160 H PHE 69 H PHE 69 15.299 13.321 13.321
161 HA PHE 69 HA PHE 69 17.397 14.973 14.973
162 1HB PHE 69 2HB PHE 69 17.447 12.120 12.120
163 2HB PHE 69 1HB PHE 69 18.819 12.847 12.847
164 HD1 PHE 69 HD2 PHE 69 16.485 14.254 14.254
165 HD2 PHE 69 HD1 PHE 69 17.769 10.341 10.341
166 HE1 PHE 69 HE2 PHE 69 15.660 13.369 13.369
167 HE2 PHE 69 HE1 PHE 69 16.931 9.466 9.466
168 HZ PHE 69 HZ PHE 69 15.873 10.970 10.970
169 H ILE 70 H ILE 70 16.578 13.888 13.888
170 HA ILE 70 HA ILE 70 19.080 14.165 14.165
171 HB ILE 70 HB ILE 70 16.243 14.776 14.776
172 1HG1 ILE 70 2HG1 ILE 70 17.837 12.168 12.168
173 2HG1 ILE 70 1HG1 ILE 70 16.900 12.428 12.428
174 1HG2 ILE 70 1HG2 ILE 70 18.056 15.525 15.525
175 2HG2 ILE 70 3HG2 ILE 70 18.754 13.918 13.918
176 3HG2 ILE 70 2HG2 ILE 70 17.159 14.170 14.170
177 1HD1 ILE 70 3HD1 ILE 70 14.878 12.789 12.789
178 2HD1 ILE 70 2HD1 ILE 70 15.794 12.405 12.405
179 3HD1 ILE 70 1HD1 ILE 70 15.580 11.191 11.191
180 H HIS 71 H HIS 71 16.727 16.629 16.629
181 HA HIS 71 HA HIS 71 17.894 18.837 18.837
182 1HB HIS 71 2HB HIS 71 15.916 19.617 19.617
183 2HB HIS 71 1HB HIS 71 15.899 18.350 18.350
184 HD1 HIS 71 HD1 HIS 71 15.962 21.874 21.874
185 HD2 HIS 71 HD2 HIS 71 17.929 18.934 18.934
186 HE1 HIS 71 HE1 HIS 71 16.833 22.884 22.884
187 H PHE 72 H PHE 72 18.799 17.247 17.247
188 HA PHE 72 HA PHE 72 20.831 19.254 19.254
189 1HB PHE 72 2HB PHE 72 19.497 17.912 17.912
190 2HB PHE 72 1HB PHE 72 20.324 16.477 16.477
191 HD1 PHE 72 HD1 PHE 72 22.750 16.178 16.178
192 HD2 PHE 72 HD2 PHE 72 20.676 19.583 19.583
193 HE1 PHE 72 HE1 PHE 72 24.613 16.644 16.644
194 HE2 PHE 72 HE2 PHE 72 22.555 20.052 20.052
195 HZ PHE 72 HZ PHE 72 24.530 18.586 18.586
196 H ARG 73 H ARG 73 20.629 16.541 16.541
197 HA ARG 73 HA ARG 73 23.581 16.133 16.133
198 1HB ARG 73 2HB ARG 73 21.297 14.590 14.590
199 2HB ARG 73 1HB ARG 73 22.982 14.083 14.083
200 1HG ARG 73 2HG ARG 73 22.778 14.537 14.537
201 2HG ARG 73 1HG ARG 73 21.090 14.611 14.611
202 1HD ARG 73 2HD ARG 73 22.667 12.137 12.137
203 2HD ARG 73 1HD ARG 73 21.807 12.317 12.317
204 HE ARG 73 HE ARG 73 19.793 12.840 12.840
205 1HH1 ARG 73 1HH2 ARG 73 21.183 11.733 11.733
206 2HH1 ARG 73 2HH2 ARG 73 20.789 10.050 10.050
207 1HH2 ARG 73 2HH1 ARG 73 19.775 10.212 10.212
208 2HH2 ARG 73 1HH1 ARG 73 19.951 9.143 9.143
209 H ILE 74 H ILE 74 21.088 17.628 17.628
210 HA ILE 74 HA ILE 74 22.571 18.024 18.024
211 HB ILE 74 HB ILE 74 19.725 18.505 18.505
212 1HG1 ILE 74 2HG1 ILE 74 21.011 17.081 17.081
213 2HG1 ILE 74 1HG1 ILE 74 20.210 16.365 16.365
214 1HG2 ILE 74 2HG2 ILE 74 20.876 19.780 19.780
215 2HG2 ILE 74 1HG2 ILE 74 19.183 19.804 19.804
216 3HG2 ILE 74 3HG2 ILE 74 20.358 20.670 20.670
217 1HD1 ILE 74 1HD1 ILE 74 18.037 17.402 17.402
218 2HD1 ILE 74 3HD1 ILE 74 18.873 18.048 18.048
219 3HD1 ILE 74 2HD1 ILE 74 18.724 16.319 16.319
220 H GLY 75 H GLY 75 21.036 20.077 20.077
221 1HA GLY 75 2HA GLY 75 22.223 22.505 22.505
222 2HA GLY 75 1HA GLY 75 21.641 22.225 22.225
223 H CYS 76 H CYS 76 23.210 20.640 20.640
224 HA CYS 76 HA CYS 76 25.593 22.004 22.004
225 1HB CYS 76 2HB CYS 76 25.063 19.019 19.019
226 2HB CYS 76 1HB CYS 76 26.323 19.913 19.913
227 HG CYS 76 HG CYS 76 24.693 20.807 20.807
228 H ARG 77 H ARG 77 25.078 19.252 19.252
229 HA ARG 77 HA ARG 77 27.805 18.956 18.956
230 1HB ARG 77 2HB ARG 77 26.043 17.289 17.289
231 2HB ARG 77 1HB ARG 77 25.224 18.334 18.334
232 1HG ARG 77 2HG ARG 77 27.162 18.118 18.118
233 2HG ARG 77 1HG ARG 77 27.989 17.110 17.110
234 1HD ARG 77 2HD ARG 77 26.112 15.462 15.462
235 2HD ARG 77 1HD ARG 77 25.284 16.466 16.466
236 HE ARG 77 HE ARG 77 28.033 15.455 15.455
237 1HH1 ARG 77 1HH2 ARG 77 25.082 14.119 14.119
238 2HH1 ARG 77 2HH2 ARG 77 25.007 13.977 13.977
239 1HH2 ARG 77 2HH1 ARG 77 27.818 16.041 16.041
240 2HH2 ARG 77 1HH1 ARG 77 26.633 15.103 15.103
241 H HIS 78 H HIS 78 25.170 21.022 21.022
242 HA HIS 78 HA HIS 78 26.855 21.991 21.991
243 1HB HIS 78 2HB HIS 78 24.848 22.789 22.789
244 2HB HIS 78 1HB HIS 78 24.068 21.934 21.934
245 HD1 HIS 78 HD1 HIS 78 25.825 25.295 25.295
246 HD2 HIS 78 HD2 HIS 78 22.118 23.515 23.515
247 HE1 HIS 78 HE1 HIS 78 24.225 27.006 27.006
248 H SER 79 H SER 79 26.445 22.596 22.596
249 HA SER 79 HA SER 79 28.390 24.771 24.771
250 1HB SER 79 2HB SER 79 26.797 26.369 26.369
251 2HB SER 79 1HB SER 79 26.437 26.140 26.140
252 HG SER 79 HG SER 79 25.219 24.157 24.157
253 H ARG 80 H ARG 80 29.714 23.798 23.798
254 HA ARG 80 HA ARG 80 29.067 22.388 22.388
255 1HB ARG 80 2HB ARG 80 31.773 23.704 23.704
256 2HB ARG 80 1HB ARG 80 31.354 22.055 22.055
257 1HG ARG 80 2HG ARG 80 32.395 21.762 21.762
258 2HG ARG 80 1HG ARG 80 30.723 21.881 21.881
259 1HD ARG 80 2HD ARG 80 31.271 24.521 24.521
260 2HD ARG 80 1HD ARG 80 32.927 23.964 23.964
261 HE ARG 80 HE ARG 80 32.690 23.118 23.118
262 1HH1 ARG 80 1HH2 ARG 80 30.505 21.287 21.287
263 2HH1 ARG 80 2HH2 ARG 80 29.227 21.990 21.990
264 1HH2 ARG 80 2HH1 ARG 80 30.702 25.181 25.181
265 2HH2 ARG 80 1HH1 ARG 80 29.320 24.275 24.275
266 H ILE 81 H ILE 81 28.440 25.494 25.494
267 HA ILE 81 HA ILE 81 28.274 27.398 27.398
268 HB ILE 81 HB ILE 81 28.000 25.316 25.316
269 1HG1 ILE 81 2HG1 ILE 81 25.909 26.207 26.207
270 2HG1 ILE 81 1HG1 ILE 81 26.649 24.625 24.625
271 1HG2 ILE 81 2HG2 ILE 81 27.924 27.748 27.748
272 2HG2 ILE 81 1HG2 ILE 81 26.632 28.030 28.030
273 3HG2 ILE 81 3HG2 ILE 81 26.370 26.993 26.993
274 1HD1 ILE 81 1HD1 ILE 81 25.638 24.193 24.193
275 2HD1 ILE 81 3HD1 ILE 81 24.849 25.767 25.767
276 3HD1 ILE 81 2HD1 ILE 81 24.421 24.546 24.546
277 H GLY 82 H GLY 82 30.811 26.997 26.997
278 1HA GLY 82 2HA GLY 82 32.608 26.795 26.795
279 2HA GLY 82 1HA GLY 82 33.048 27.373 27.373
280 1HN NH2 83 1HT GLY 82 31.005 28.569 28.569
281 2HN NH2 83 2HT GLY 82 31.609 30.162 30.162