Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
2639 | 1cb3 RC | 4483 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 1H ACE 0 1H ACE 14 -0.704 -9.006 4.033
2 2H ACE 0 2H ACE 14 -1.145 -9.299 2.350
3 3H ACE 0 3H ACE 14 -2.386 -9.323 3.603
4 H ILE 1 H ILE 1 0.232 -7.023 2.739
5 HA ILE 1 HA ILE 1 -0.994 -4.672 3.550
6 HB ILE 1 HB ILE 1 0.958 -5.487 1.473
7 1HG1 ILE 1 1HG1 ILE 1 2.235 -3.638 2.680
8 2HG1 ILE 1 2HG1 ILE 1 0.846 -3.517 3.762
9 1HG2 ILE 1 1HG2 ILE 1 -0.740 -3.094 1.160
10 2HG2 ILE 1 2HG2 ILE 1 0.987 -2.749 1.146
11 3HG2 ILE 1 3HG2 ILE 1 0.306 -3.886 -0.014
12 1HD1 ILE 1 1HD1 ILE 1 2.229 -6.150 3.233
13 2HD1 ILE 1 2HD1 ILE 1 2.755 -5.061 4.517
14 3HD1 ILE 1 3HD1 ILE 1 1.129 -5.742 4.549
15 H ASP 2 H ASP 2 -0.917 -5.288 0.083
16 HA ASP 2 HA ASP 2 -2.559 -5.001 -1.584
17 1HB ASP 2 1HB ASP 2 -3.564 -6.670 0.246
18 2HB ASP 2 2HB ASP 2 -4.679 -5.328 0.504
19 H TYR 3 H TYR 3 -4.231 -3.704 1.287
20 HA TYR 3 HA TYR 3 -5.045 -1.339 -0.175
21 1HB TYR 3 1HB TYR 3 -6.212 -0.815 1.874
22 2HB TYR 3 2HB TYR 3 -6.352 -2.544 1.585
23 HD1 TYR 3 HD1 TYR 3 -5.070 -4.159 2.936
24 HD2 TYR 3 HD2 TYR 3 -4.894 0.062 3.695
25 HE1 TYR 3 HE1 TYR 3 -4.058 -4.597 5.158
26 HE2 TYR 3 HE2 TYR 3 -3.882 -0.374 5.912
27 HH TYR 3 HH TYR 3 -2.828 -1.986 7.162
28 H TRP 4 H TRP 4 -2.864 -1.740 2.665
29 HA TRP 4 HA TRP 4 -1.884 0.536 3.496
30 1HB TRP 4 1HB TRP 4 -0.274 -1.577 2.067
31 2HB TRP 4 2HB TRP 4 0.493 -0.270 2.948
32 HD1 TRP 4 HD1 TRP 4 -2.152 -3.025 3.637
33 HE1 TRP 4 HE1 TRP 4 -1.841 -3.829 6.056
34 HE3 TRP 4 HE3 TRP 4 1.602 0.072 5.106
35 HZ2 TRP 4 HZ2 TRP 4 -0.211 -3.243 8.322
36 HZ3 TRP 4 HZ3 TRP 4 2.529 -0.065 7.403
37 HH2 TRP 4 HH2 TRP 4 1.626 -1.722 9.014
38 H LEU 5 H LEU 5 -0.929 -0.486 0.221
39 HA LEU 5 HA LEU 5 0.494 1.593 -0.796
40 1HB LEU 5 1HB LEU 5 -0.009 -0.161 -2.240
41 2HB LEU 5 2HB LEU 5 -1.718 -0.149 -1.819
42 HG LEU 5 HG LEU 5 -1.891 2.077 -3.029
43 1HD1 LEU 5 1HD1 LEU 5 0.548 2.583 -2.961
44 2HD1 LEU 5 2HD1 LEU 5 0.836 1.236 -4.061
45 3HD1 LEU 5 3HD1 LEU 5 -0.097 2.631 -4.602
46 1HD2 LEU 5 1HD2 LEU 5 -1.276 -0.573 -4.279
47 2HD2 LEU 5 2HD2 LEU 5 -2.784 0.342 -4.281
48 3HD2 LEU 5 3HD2 LEU 5 -1.460 0.823 -5.341
49 H ALA 6 H ALA 6 -3.107 1.628 -0.758
50 HA ALA 6 HA ALA 6 -3.103 4.519 -1.387
51 1HB ALA 6 1HB ALA 6 -5.048 2.250 -1.245
52 2HB ALA 6 2HB ALA 6 -5.681 3.893 -1.129
53 3HB ALA 6 3HB ALA 6 -4.766 3.399 -2.553
54 H HIS 7 H HIS 7 -2.600 2.916 1.427
55 HA HIS 7 HA HIS 7 -4.211 4.888 3.021
56 1HB HIS 7 1HB HIS 7 -3.292 2.134 3.889
57 2HB HIS 7 2HB HIS 7 -4.510 3.150 4.655
58 HD1 HIS 7 HD1 HIS 7 -6.697 1.978 4.283
59 HD2 HIS 7 HD2 HIS 7 -4.360 1.981 0.841
60 HE1 HIS 7 HE1 HIS 7 -8.085 0.897 2.454
61 HE2 HIS 7 HE2 HIS 7 -6.679 0.920 0.355
62 H LYS 8 H LYS 8 -1.436 2.679 3.569
63 HA LYS 8 HA LYS 8 0.665 3.095 4.565
64 1HB LYS 8 1HB LYS 8 0.036 5.920 3.650
65 2HB LYS 8 2HB LYS 8 1.636 5.245 3.956
66 1HG LYS 8 1HG LYS 8 -0.240 4.031 1.926
67 2HG LYS 8 2HG LYS 8 0.874 5.331 1.503
68 1HD LYS 8 1HD LYS 8 2.018 3.029 3.004
69 2HD LYS 8 2HD LYS 8 1.563 2.734 1.326
70 1HE LYS 8 1HE LYS 8 3.016 5.272 1.734
71 2HE LYS 8 2HE LYS 8 3.969 3.817 2.086
72 1HZ LYS 8 1HZ LYS 8 2.246 3.706 -0.256
73 2HZ LYS 8 2HZ LYS 8 3.600 4.724 -0.381
74 3HZ LYS 8 3HZ LYS 8 3.803 3.074 -0.028
75 H ALA 9 H ALA 9 1.482 3.787 6.602
76 HA ALA 9 HA ALA 9 -0.395 4.388 8.660
77 1HB ALA 9 1HB ALA 9 2.043 3.396 8.624
78 2HB ALA 9 2HB ALA 9 2.528 5.080 8.820
79 3HB ALA 9 3HB ALA 9 1.505 4.310 10.033
80 H LEU 10 H LEU 10 1.466 6.448 6.528
81 HA LEU 10 HA LEU 10 1.792 8.807 6.525
82 1HB LEU 10 1HB LEU 10 -0.255 9.742 5.863
83 2HB LEU 10 2HB LEU 10 -0.508 8.023 5.580
84 HG LEU 10 HG LEU 10 -1.241 8.553 8.287
85 1HD1 LEU 10 1HD1 LEU 10 -1.492 10.893 6.827
86 2HD1 LEU 10 2HD1 LEU 10 -3.098 10.173 6.710
87 3HD1 LEU 10 3HD1 LEU 10 -2.390 10.499 8.292
88 1HD2 LEU 10 1HD2 LEU 10 -2.270 7.350 5.871
89 2HD2 LEU 10 2HD2 LEU 10 -2.690 6.994 7.546
90 3HD2 LEU 10 3HD2 LEU 10 -3.543 8.268 6.675
91 H ALA 11 H ALA 11 0.099 10.768 7.801
92 HA ALA 11 HA ALA 11 -0.222 10.512 10.593
93 1HB ALA 11 1HB ALA 11 2.578 10.984 9.608
94 2HB ALA 11 2HB ALA 11 2.076 11.697 11.141
95 3HB ALA 11 3HB ALA 11 2.024 9.948 10.923
96 1HN NH2 12 1HN NH2 13 -1.394 12.076 8.446
97 2HN NH2 12 2HN NH2 13 -1.187 13.719 8.817
Start of MODEL 2
1 1H ACE 0 1H ACE 14 -0.508 -9.093 3.028
2 2H ACE 0 2H ACE 14 -2.247 -9.377 2.950
3 3H ACE 0 3H ACE 14 -1.482 -9.013 4.496
4 H ILE 1 H ILE 1 0.225 -6.989 2.840
5 HA ILE 1 HA ILE 1 -1.010 -4.619 3.598
6 HB ILE 1 HB ILE 1 0.937 -5.466 1.517
7 1HG1 ILE 1 1HG1 ILE 1 0.868 -3.531 3.844
8 2HG1 ILE 1 2HG1 ILE 1 1.736 -5.065 3.743
9 1HG2 ILE 1 1HG2 ILE 1 -0.752 -3.075 1.233
10 2HG2 ILE 1 2HG2 ILE 1 0.966 -2.698 1.252
11 3HG2 ILE 1 3HG2 ILE 1 0.326 -3.825 0.062
12 1HD1 ILE 1 1HD1 ILE 1 3.039 -4.056 1.803
13 2HD1 ILE 1 2HD1 ILE 1 2.319 -2.506 2.240
14 3HD1 ILE 1 3HD1 ILE 1 3.363 -3.347 3.385
15 H ASP 2 H ASP 2 -0.892 -5.241 0.138
16 HA ASP 2 HA ASP 2 -2.531 -4.995 -1.543
17 1HB ASP 2 1HB ASP 2 -3.545 -6.753 0.012
18 2HB ASP 2 2HB ASP 2 -4.471 -5.440 0.740
19 H TYR 3 H TYR 3 -4.195 -3.682 1.326
20 HA TYR 3 HA TYR 3 -5.047 -1.338 -0.150
21 1HB TYR 3 1HB TYR 3 -6.204 -0.809 1.897
22 2HB TYR 3 2HB TYR 3 -6.311 -2.548 1.645
23 HD1 TYR 3 HD1 TYR 3 -4.974 -4.106 3.013
24 HD2 TYR 3 HD2 TYR 3 -4.896 0.132 3.691
25 HE1 TYR 3 HE1 TYR 3 -3.935 -4.478 5.235
26 HE2 TYR 3 HE2 TYR 3 -3.861 -0.237 5.911
27 HH TYR 3 HH TYR 3 -3.852 -3.139 7.467
28 H TRP 4 H TRP 4 -2.838 -1.678 2.673
29 HA TRP 4 HA TRP 4 -1.866 0.613 3.464
30 1HB TRP 4 1HB TRP 4 -0.256 -1.503 2.043
31 2HB TRP 4 2HB TRP 4 0.509 -0.184 2.905
32 HD1 TRP 4 HD1 TRP 4 -2.126 -2.939 3.662
33 HE1 TRP 4 HE1 TRP 4 -1.772 -3.719 6.084
34 HE3 TRP 4 HE3 TRP 4 1.659 0.163 5.027
35 HZ2 TRP 4 HZ2 TRP 4 -0.098 -3.110 8.314
36 HZ3 TRP 4 HZ3 TRP 4 2.630 0.052 7.308
37 HH2 TRP 4 HH2 TRP 4 1.755 -1.585 8.954
38 H LEU 5 H LEU 5 -0.915 -0.445 0.201
39 HA LEU 5 HA LEU 5 0.479 1.638 -0.849
40 1HB LEU 5 1HB LEU 5 0.001 -0.157 -2.254
41 2HB LEU 5 2HB LEU 5 -1.712 -0.143 -1.855
42 HG LEU 5 HG LEU 5 -1.883 2.055 -3.107
43 1HD1 LEU 5 1HD1 LEU 5 0.978 1.300 -3.673
44 2HD1 LEU 5 2HD1 LEU 5 0.054 2.233 -4.850
45 3HD1 LEU 5 3HD1 LEU 5 0.319 2.874 -3.228
46 1HD2 LEU 5 1HD2 LEU 5 -0.984 -0.457 -4.551
47 2HD2 LEU 5 2HD2 LEU 5 -2.638 -0.009 -4.137
48 3HD2 LEU 5 3HD2 LEU 5 -1.752 0.914 -5.352
49 H ALA 6 H ALA 6 -3.121 1.626 -0.771
50 HA ALA 6 HA ALA 6 -3.167 4.493 -1.502
51 1HB ALA 6 1HB ALA 6 -5.018 2.176 -1.343
52 2HB ALA 6 2HB ALA 6 -5.744 3.760 -1.073
53 3HB ALA 6 3HB ALA 6 -4.889 3.427 -2.580
54 H HIS 7 H HIS 7 -2.576 3.008 1.352
55 HA HIS 7 HA HIS 7 -4.192 4.999 2.914
56 1HB HIS 7 1HB HIS 7 -3.186 2.298 3.851
57 2HB HIS 7 2HB HIS 7 -4.409 3.312 4.613
58 HD1 HIS 7 HD1 HIS 7 -6.573 2.069 4.339
59 HD2 HIS 7 HD2 HIS 7 -4.331 2.026 0.833
60 HE1 HIS 7 HE1 HIS 7 -7.986 0.908 2.577
61 HE2 HIS 7 HE2 HIS 7 -6.637 0.903 0.441
62 H LYS 8 H LYS 8 -1.383 5.153 1.759
63 HA LYS 8 HA LYS 8 0.164 5.374 4.317
64 1HB LYS 8 1HB LYS 8 1.068 5.175 1.424
65 2HB LYS 8 2HB LYS 8 2.125 5.160 2.837
66 1HG LYS 8 1HG LYS 8 -0.021 3.189 3.045
67 2HG LYS 8 2HG LYS 8 0.996 2.923 1.629
68 1HD LYS 8 1HD LYS 8 1.926 3.179 4.502
69 2HD LYS 8 2HD LYS 8 1.966 1.724 3.506
70 1HE LYS 8 1HE LYS 8 4.018 2.330 2.764
71 2HE LYS 8 2HE LYS 8 3.304 3.791 2.053
72 1HZ LYS 8 1HZ LYS 8 3.965 3.531 4.934
73 2HZ LYS 8 2HZ LYS 8 5.020 4.224 3.802
74 3HZ LYS 8 3HZ LYS 8 3.508 4.940 4.102
75 H ALA 9 H ALA 9 2.170 7.035 2.871
76 HA ALA 9 HA ALA 9 1.518 9.616 3.631
77 1HB ALA 9 1HB ALA 9 3.655 8.589 2.603
78 2HB ALA 9 2HB ALA 9 2.944 8.989 1.040
79 3HB ALA 9 3HB ALA 9 3.303 10.269 2.199
80 H LEU 10 H LEU 10 0.308 7.864 0.843
81 HA LEU 10 HA LEU 10 -0.607 9.976 -0.801
82 1HB LEU 10 1HB LEU 10 -0.640 7.290 -0.872
83 2HB LEU 10 2HB LEU 10 -2.312 7.561 -0.379
84 HG LEU 10 HG LEU 10 -2.128 7.475 -2.837
85 1HD1 LEU 10 1HD1 LEU 10 -3.735 9.043 -1.605
86 2HD1 LEU 10 2HD1 LEU 10 -2.605 10.340 -1.993
87 3HD1 LEU 10 3HD1 LEU 10 -3.397 9.444 -3.290
88 1HD2 LEU 10 1HD2 LEU 10 0.293 8.679 -2.491
89 2HD2 LEU 10 2HD2 LEU 10 -0.574 8.657 -4.027
90 3HD2 LEU 10 3HD2 LEU 10 -0.690 10.063 -2.970
91 H ALA 11 H ALA 11 -1.925 8.691 2.208
92 HA ALA 11 HA ALA 11 -4.345 10.412 1.944
93 1HB ALA 11 1HB ALA 11 -4.356 7.936 2.594
94 2HB ALA 11 2HB ALA 11 -3.615 8.431 4.115
95 3HB ALA 11 3HB ALA 11 -5.223 9.015 3.688
96 1HN NH2 12 1HN NH2 13 -2.221 12.105 2.282
97 2HN NH2 12 2HN NH2 13 -2.095 12.649 3.885
Start of MODEL 3
1 1H ACE 0 1H ACE 14 -2.336 -9.326 3.446
2 2H ACE 0 2H ACE 14 -0.689 -9.001 3.991
3 3H ACE 0 3H ACE 14 -1.022 -9.225 2.274
4 H ILE 1 H ILE 1 0.248 -6.977 2.599
5 HA ILE 1 HA ILE 1 -1.024 -4.667 3.538
6 HB ILE 1 HB ILE 1 0.999 -5.372 1.495
7 1HG1 ILE 1 1HG1 ILE 1 2.219 -3.557 2.805
8 2HG1 ILE 1 2HG1 ILE 1 0.797 -3.494 3.852
9 1HG2 ILE 1 1HG2 ILE 1 -0.724 -3.000 1.208
10 2HG2 ILE 1 2HG2 ILE 1 0.994 -2.617 1.283
11 3HG2 ILE 1 3HG2 ILE 1 0.391 -3.722 0.049
12 1HD1 ILE 1 1HD1 ILE 1 2.296 -6.058 3.270
13 2HD1 ILE 1 2HD1 ILE 1 2.660 -5.027 4.653
14 3HD1 ILE 1 3HD1 ILE 1 1.073 -5.783 4.511
15 H ASP 2 H ASP 2 -0.831 -5.120 0.052
16 HA ASP 2 HA ASP 2 -2.406 -4.752 -1.657
17 1HB ASP 2 1HB ASP 2 -3.563 -6.336 0.408
18 2HB ASP 2 2HB ASP 2 -4.801 -5.201 -0.129
19 H TYR 3 H TYR 3 -4.199 -3.689 1.244
20 HA TYR 3 HA TYR 3 -5.069 -1.289 -0.123
21 1HB TYR 3 1HB TYR 3 -6.301 -0.892 1.898
22 2HB TYR 3 2HB TYR 3 -6.336 -2.627 1.598
23 HD1 TYR 3 HD1 TYR 3 -4.956 -4.169 2.945
24 HD2 TYR 3 HD2 TYR 3 -5.086 0.046 3.751
25 HE1 TYR 3 HE1 TYR 3 -3.953 -4.562 5.179
26 HE2 TYR 3 HE2 TYR 3 -4.088 -0.346 5.983
27 HH TYR 3 HH TYR 3 -3.594 -1.932 7.515
28 H TRP 4 H TRP 4 -2.870 -1.776 2.698
29 HA TRP 4 HA TRP 4 -1.959 0.570 3.553
30 1HB TRP 4 1HB TRP 4 -0.259 -1.532 2.199
31 2HB TRP 4 2HB TRP 4 0.426 -0.230 3.143
32 HD1 TRP 4 HD1 TRP 4 -2.188 -3.059 3.662
33 HE1 TRP 4 HE1 TRP 4 -1.930 -3.928 6.063
34 HE3 TRP 4 HE3 TRP 4 1.464 0.060 5.325
35 HZ2 TRP 4 HZ2 TRP 4 -0.377 -3.383 8.388
36 HZ3 TRP 4 HZ3 TRP 4 2.330 -0.131 7.643
37 HH2 TRP 4 HH2 TRP 4 1.414 -1.851 9.178
38 H LEU 5 H LEU 5 -1.059 -0.599 0.328
39 HA LEU 5 HA LEU 5 0.436 1.384 -0.795
40 1HB LEU 5 1HB LEU 5 -0.740 -0.767 -1.698
41 2HB LEU 5 2HB LEU 5 -2.030 0.322 -2.183
42 HG LEU 5 HG LEU 5 -0.751 0.373 -4.104
43 1HD1 LEU 5 1HD1 LEU 5 -0.785 2.687 -3.168
44 2HD1 LEU 5 2HD1 LEU 5 0.779 2.374 -2.415
45 3HD1 LEU 5 3HD1 LEU 5 0.633 2.381 -4.172
46 1HD2 LEU 5 1HD2 LEU 5 1.454 -0.348 -2.222
47 2HD2 LEU 5 2HD2 LEU 5 0.976 -1.111 -3.739
48 3HD2 LEU 5 3HD2 LEU 5 1.893 0.395 -3.761
49 H ALA 6 H ALA 6 -3.155 1.508 -0.661
50 HA ALA 6 HA ALA 6 -3.133 4.356 -1.466
51 1HB ALA 6 1HB ALA 6 -5.335 2.382 -0.778
52 2HB ALA 6 2HB ALA 6 -5.590 3.977 -1.487
53 3HB ALA 6 3HB ALA 6 -4.736 2.733 -2.400
54 H HIS 7 H HIS 7 -2.687 2.809 1.445
55 HA HIS 7 HA HIS 7 -4.193 4.917 2.958
56 1HB HIS 7 1HB HIS 7 -3.263 2.206 3.944
57 2HB HIS 7 2HB HIS 7 -4.461 3.264 4.684
58 HD1 HIS 7 HD1 HIS 7 -6.609 1.954 4.456
59 HD2 HIS 7 HD2 HIS 7 -4.464 2.015 0.892
60 HE1 HIS 7 HE1 HIS 7 -8.051 0.818 2.702
61 HE2 HIS 7 HE2 HIS 7 -6.762 0.876 0.538
62 H LYS 8 H LYS 8 -1.226 2.899 3.108
63 HA LYS 8 HA LYS 8 0.813 3.310 4.235
64 1HB LYS 8 1HB LYS 8 0.118 6.027 3.068
65 2HB LYS 8 2HB LYS 8 1.740 5.474 3.491
66 1HG LYS 8 1HG LYS 8 0.213 3.677 1.702
67 2HG LYS 8 2HG LYS 8 0.681 5.226 1.002
68 1HD LYS 8 1HD LYS 8 2.529 3.831 0.544
69 2HD LYS 8 2HD LYS 8 3.028 4.725 1.979
70 1HE LYS 8 1HE LYS 8 2.577 2.868 3.419
71 2HE LYS 8 2HE LYS 8 1.686 2.010 2.145
72 1HZ LYS 8 1HZ LYS 8 3.784 2.138 0.804
73 2HZ LYS 8 2HZ LYS 8 4.583 2.651 2.213
74 3HZ LYS 8 3HZ LYS 8 3.863 1.113 2.153
75 H ALA 9 H ALA 9 1.371 6.135 5.173
76 HA ALA 9 HA ALA 9 0.937 5.917 7.915
77 1HB ALA 9 1HB ALA 9 2.021 7.731 6.161
78 2HB ALA 9 2HB ALA 9 0.653 8.639 6.804
79 3HB ALA 9 3HB ALA 9 1.878 7.998 7.898
80 H LEU 10 H LEU 10 -1.316 7.054 5.439
81 HA LEU 10 HA LEU 10 -3.617 7.574 5.573
82 1HB LEU 10 1HB LEU 10 -3.781 5.325 6.394
83 2HB LEU 10 2HB LEU 10 -3.137 5.787 7.970
84 HG LEU 10 HG LEU 10 -5.565 7.249 7.100
85 1HD1 LEU 10 1HD1 LEU 10 -5.763 4.699 6.470
86 2HD1 LEU 10 2HD1 LEU 10 -5.941 4.482 8.211
87 3HD1 LEU 10 3HD1 LEU 10 -7.085 5.492 7.327
88 1HD2 LEU 10 1HD2 LEU 10 -4.098 6.774 9.462
89 2HD2 LEU 10 2HD2 LEU 10 -5.621 7.651 9.319
90 3HD2 LEU 10 3HD2 LEU 10 -5.628 5.924 9.678
91 H ALA 11 H ALA 11 -4.019 9.718 6.008
92 HA ALA 11 HA ALA 11 -3.414 10.773 8.737
93 1HB ALA 11 1HB ALA 11 -3.624 11.842 5.954
94 2HB ALA 11 2HB ALA 11 -4.016 12.941 7.277
95 3HB ALA 11 3HB ALA 11 -2.422 12.189 7.199
96 1HN NH2 12 1HN NH2 13 -5.245 12.903 8.827
97 2HN NH2 12 2HN NH2 13 -6.833 12.307 8.873
Start of MODEL 4
1 1H ACE 0 1H ACE 14 -0.343 -9.209 2.916
2 2H ACE 0 2H ACE 14 -1.994 -9.577 2.416
3 3H ACE 0 3H ACE 14 -1.629 -9.308 4.121
4 H ILE 1 H ILE 1 0.266 -7.093 2.772
5 HA ILE 1 HA ILE 1 -1.103 -4.817 3.545
6 HB ILE 1 HB ILE 1 0.998 -5.489 1.551
7 1HG1 ILE 1 1HG1 ILE 1 0.689 -3.664 3.948
8 2HG1 ILE 1 2HG1 ILE 1 1.646 -5.143 3.831
9 1HG2 ILE 1 1HG2 ILE 1 -0.776 -3.152 1.259
10 2HG2 ILE 1 2HG2 ILE 1 0.923 -2.718 1.380
11 3HG2 ILE 1 3HG2 ILE 1 0.387 -3.825 0.120
12 1HD1 ILE 1 1HD1 ILE 1 3.022 -3.988 2.047
13 2HD1 ILE 1 2HD1 ILE 1 2.169 -2.499 2.456
14 3HD1 ILE 1 3HD1 ILE 1 3.176 -3.298 3.664
15 H ASP 2 H ASP 2 -0.780 -5.285 0.072
16 HA ASP 2 HA ASP 2 -2.340 -5.023 -1.680
17 1HB ASP 2 1HB ASP 2 -3.542 -6.499 0.448
18 2HB ASP 2 2HB ASP 2 -4.762 -5.398 -0.190
19 H TYR 3 H TYR 3 -4.206 -3.867 1.137
20 HA TYR 3 HA TYR 3 -5.026 -1.495 -0.316
21 1HB TYR 3 1HB TYR 3 -6.275 -1.016 1.721
22 2HB TYR 3 2HB TYR 3 -6.427 -2.721 1.315
23 HD1 TYR 3 HD1 TYR 3 -5.218 -4.441 2.618
24 HD2 TYR 3 HD2 TYR 3 -5.069 -0.283 3.679
25 HE1 TYR 3 HE1 TYR 3 -4.344 -5.040 4.860
26 HE2 TYR 3 HE2 TYR 3 -4.201 -0.882 5.919
27 HH TYR 3 HH TYR 3 -4.406 -3.858 7.227
28 H TRP 4 H TRP 4 -3.039 -1.846 2.665
29 HA TRP 4 HA TRP 4 -2.154 0.413 3.582
30 1HB TRP 4 1HB TRP 4 -0.411 -1.605 2.178
31 2HB TRP 4 2HB TRP 4 0.265 -0.312 3.150
32 HD1 TRP 4 HD1 TRP 4 -2.319 -3.180 3.578
33 HE1 TRP 4 HE1 TRP 4 -2.123 -4.057 5.987
34 HE3 TRP 4 HE3 TRP 4 1.203 0.008 5.384
35 HZ2 TRP 4 HZ2 TRP 4 -0.668 -3.482 8.372
36 HZ3 TRP 4 HZ3 TRP 4 1.988 -0.167 7.732
37 HH2 TRP 4 HH2 TRP 4 1.053 -1.913 9.228
38 H LEU 5 H LEU 5 -0.930 -0.487 0.368
39 HA LEU 5 HA LEU 5 0.477 1.632 -0.532
40 1HB LEU 5 1HB LEU 5 0.077 -0.074 -2.054
41 2HB LEU 5 2HB LEU 5 -1.646 -0.120 -1.701
42 HG LEU 5 HG LEU 5 -1.846 2.124 -2.860
43 1HD1 LEU 5 1HD1 LEU 5 0.854 2.230 -2.644
44 2HD1 LEU 5 2HD1 LEU 5 0.708 1.575 -4.275
45 3HD1 LEU 5 3HD1 LEU 5 -0.046 3.118 -3.874
46 1HD2 LEU 5 1HD2 LEU 5 -1.975 -0.396 -3.841
47 2HD2 LEU 5 2HD2 LEU 5 -2.284 1.031 -4.829
48 3HD2 LEU 5 3HD2 LEU 5 -0.700 0.257 -4.870
49 H ALA 6 H ALA 6 -3.124 1.651 -0.568
50 HA ALA 6 HA ALA 6 -3.120 4.530 -1.245
51 1HB ALA 6 1HB ALA 6 -5.168 2.336 -0.943
52 2HB ALA 6 2HB ALA 6 -5.657 4.017 -1.163
53 3HB ALA 6 3HB ALA 6 -4.699 3.207 -2.404
54 H HIS 7 H HIS 7 -2.300 3.427 1.561
55 HA HIS 7 HA HIS 7 -4.202 5.178 3.091
56 1HB HIS 7 1HB HIS 7 -2.863 2.678 4.154
57 2HB HIS 7 2HB HIS 7 -4.221 3.557 4.854
58 HD1 HIS 7 HD1 HIS 7 -6.309 2.206 4.535
59 HD2 HIS 7 HD2 HIS 7 -3.796 1.971 1.228
60 HE1 HIS 7 HE1 HIS 7 -7.503 0.761 2.819
61 HE2 HIS 7 HE2 HIS 7 -5.983 0.624 0.801
62 H LYS 8 H LYS 8 -2.397 4.331 5.474
63 HA LYS 8 HA LYS 8 -0.458 5.129 6.544
64 1HB LYS 8 1HB LYS 8 0.489 5.918 3.782
65 2HB LYS 8 2HB LYS 8 1.456 5.401 5.162
66 1HG LYS 8 1HG LYS 8 -0.125 3.222 4.868
67 2HG LYS 8 2HG LYS 8 -0.044 3.768 3.192
68 1HD LYS 8 1HD LYS 8 2.577 4.022 4.111
69 2HD LYS 8 2HD LYS 8 2.020 2.507 4.822
70 1HE LYS 8 1HE LYS 8 1.398 1.636 2.644
71 2HE LYS 8 2HE LYS 8 1.733 3.201 1.876
72 1HZ LYS 8 1HZ LYS 8 3.735 1.649 3.427
73 2HZ LYS 8 2HZ LYS 8 3.612 1.600 1.736
74 3HZ LYS 8 3HZ LYS 8 4.013 3.056 2.515
75 H ALA 9 H ALA 9 1.040 7.429 5.307
76 HA ALA 9 HA ALA 9 -0.190 9.604 6.623
77 1HB ALA 9 1HB ALA 9 2.161 9.478 5.865
78 2HB ALA 9 2HB ALA 9 1.624 9.564 4.188
79 3HB ALA 9 3HB ALA 9 1.388 10.944 5.262
80 H LEU 10 H LEU 10 -0.419 11.688 4.789
81 HA LEU 10 HA LEU 10 -2.023 12.705 3.383
82 1HB LEU 10 1HB LEU 10 -0.795 11.190 1.826
83 2HB LEU 10 2HB LEU 10 -1.966 9.918 2.180
84 HG LEU 10 HG LEU 10 -3.474 12.220 1.522
85 1HD1 LEU 10 1HD1 LEU 10 -0.904 12.280 0.256
86 2HD1 LEU 10 2HD1 LEU 10 -2.118 11.907 -0.968
87 3HD1 LEU 10 3HD1 LEU 10 -2.269 13.368 0.008
88 1HD2 LEU 10 1HD2 LEU 10 -3.887 9.728 1.107
89 2HD2 LEU 10 2HD2 LEU 10 -4.334 10.812 -0.210
90 3HD2 LEU 10 3HD2 LEU 10 -2.835 9.888 -0.300
91 H ALA 11 H ALA 11 -3.843 13.062 4.680
92 HA ALA 11 HA ALA 11 -5.923 12.611 5.734
93 1HB ALA 11 1HB ALA 11 -5.849 11.974 2.920
94 2HB ALA 11 2HB ALA 11 -6.999 10.912 3.732
95 3HB ALA 11 3HB ALA 11 -7.177 12.662 3.856
96 1HN NH2 12 1HN NH2 13 -4.296 10.990 7.119
97 2HN NH2 12 2HN NH2 13 -4.862 9.391 7.206
Start of MODEL 5
1 1H ACE 0 1H ACE 14 -0.334 -9.144 3.465
2 2H ACE 0 2H ACE 14 -1.336 -9.496 2.057
3 3H ACE 0 3H ACE 14 -2.054 -9.475 3.668
4 H ILE 1 H ILE 1 0.309 -7.067 2.737
5 HA ILE 1 HA ILE 1 -1.104 -4.827 3.531
6 HB ILE 1 HB ILE 1 1.031 -5.444 1.565
7 1HG1 ILE 1 1HG1 ILE 1 0.637 -3.618 3.946
8 2HG1 ILE 1 2HG1 ILE 1 1.635 -5.070 3.850
9 1HG2 ILE 1 1HG2 ILE 1 -0.784 -3.139 1.236
10 2HG2 ILE 1 2HG2 ILE 1 0.911 -2.684 1.357
11 3HG2 ILE 1 3HG2 ILE 1 0.390 -3.810 0.109
12 1HD1 ILE 1 1HD1 ILE 1 2.558 -3.403 1.788
13 2HD1 ILE 1 2HD1 ILE 1 2.314 -2.338 3.173
14 3HD1 ILE 1 3HD1 ILE 1 3.370 -3.744 3.317
15 H ASP 2 H ASP 2 -0.765 -5.275 0.052
16 HA ASP 2 HA ASP 2 -2.319 -5.015 -1.704
17 1HB ASP 2 1HB ASP 2 -3.331 -6.863 -0.189
18 2HB ASP 2 2HB ASP 2 -4.425 -5.601 0.380
19 H TYR 3 H TYR 3 -4.211 -3.895 1.114
20 HA TYR 3 HA TYR 3 -5.044 -1.522 -0.333
21 1HB TYR 3 1HB TYR 3 -6.297 -1.053 1.715
22 2HB TYR 3 2HB TYR 3 -6.465 -2.746 1.270
23 HD1 TYR 3 HD1 TYR 3 -5.275 -4.508 2.545
24 HD2 TYR 3 HD2 TYR 3 -5.112 -0.374 3.700
25 HE1 TYR 3 HE1 TYR 3 -4.436 -5.162 4.785
26 HE2 TYR 3 HE2 TYR 3 -4.272 -1.029 5.936
27 HH TYR 3 HH TYR 3 -3.867 -2.727 7.317
28 H TRP 4 H TRP 4 -3.080 -1.874 2.662
29 HA TRP 4 HA TRP 4 -2.212 0.402 3.578
30 1HB TRP 4 1HB TRP 4 -0.440 -1.624 2.218
31 2HB TRP 4 2HB TRP 4 0.207 -0.331 3.209
32 HD1 TRP 4 HD1 TRP 4 -2.362 -3.221 3.566
33 HE1 TRP 4 HE1 TRP 4 -2.213 -4.105 5.975
34 HE3 TRP 4 HE3 TRP 4 1.078 0.003 5.473
35 HZ2 TRP 4 HZ2 TRP 4 -0.830 -3.521 8.397
36 HZ3 TRP 4 HZ3 TRP 4 1.801 -0.172 7.841
37 HH2 TRP 4 HH2 TRP 4 0.850 -1.935 9.306
38 H LEU 5 H LEU 5 -0.971 -0.542 0.381
39 HA LEU 5 HA LEU 5 0.470 1.585 -0.492
40 1HB LEU 5 1HB LEU 5 0.056 -0.272 -1.899
41 2HB LEU 5 2HB LEU 5 -1.690 -0.073 -1.788
42 HG LEU 5 HG LEU 5 -1.338 2.184 -2.970
43 1HD1 LEU 5 1HD1 LEU 5 1.372 1.326 -2.680
44 2HD1 LEU 5 2HD1 LEU 5 0.988 1.326 -4.403
45 3HD1 LEU 5 3HD1 LEU 5 0.775 2.796 -3.452
46 1HD2 LEU 5 1HD2 LEU 5 -1.779 -0.407 -3.882
47 2HD2 LEU 5 2HD2 LEU 5 -2.015 1.067 -4.821
48 3HD2 LEU 5 3HD2 LEU 5 -0.493 0.184 -4.934
49 H ALA 6 H ALA 6 -3.122 1.558 -0.441
50 HA ALA 6 HA ALA 6 -3.196 4.380 -1.323
51 1HB ALA 6 1HB ALA 6 -4.881 2.048 -1.326
52 2HB ALA 6 2HB ALA 6 -5.748 3.390 -0.579
53 3HB ALA 6 3HB ALA 6 -5.096 3.560 -2.210
54 H HIS 7 H HIS 7 -2.226 3.452 1.508
55 HA HIS 7 HA HIS 7 -3.988 5.364 3.005
56 1HB HIS 7 1HB HIS 7 -2.786 2.903 4.277
57 2HB HIS 7 2HB HIS 7 -4.177 3.845 4.809
58 HD1 HIS 7 HD1 HIS 7 -6.266 2.493 4.476
59 HD2 HIS 7 HD2 HIS 7 -3.536 1.907 1.395
60 HE1 HIS 7 HE1 HIS 7 -7.356 0.884 2.835
61 HE2 HIS 7 HE2 HIS 7 -5.703 0.536 0.953
62 H LYS 8 H LYS 8 -1.054 3.443 3.749
63 HA LYS 8 HA LYS 8 1.007 4.133 4.656
64 1HB LYS 8 1HB LYS 8 0.233 6.331 2.723
65 2HB LYS 8 2HB LYS 8 1.821 6.244 3.482
66 1HG LYS 8 1HG LYS 8 0.849 3.741 2.222
67 2HG LYS 8 2HG LYS 8 1.257 5.055 1.119
68 1HD LYS 8 1HD LYS 8 3.465 5.273 2.299
69 2HD LYS 8 2HD LYS 8 3.056 3.832 3.229
70 1HE LYS 8 1HE LYS 8 4.355 3.027 1.388
71 2HE LYS 8 2HE LYS 8 2.675 2.694 0.926
72 1HZ LYS 8 1HZ LYS 8 2.806 5.133 0.048
73 2HZ LYS 8 2HZ LYS 8 4.473 4.815 -0.020
74 3HZ LYS 8 3HZ LYS 8 3.390 3.852 -0.902
75 H ALA 9 H ALA 9 2.069 6.121 5.796
76 HA ALA 9 HA ALA 9 0.174 7.079 7.839
77 1HB ALA 9 1HB ALA 9 3.164 7.188 7.391
78 2HB ALA 9 2HB ALA 9 2.396 8.015 8.747
79 3HB ALA 9 3HB ALA 9 2.280 6.261 8.603
80 H LEU 10 H LEU 10 0.443 8.132 4.882
81 HA LEU 10 HA LEU 10 1.375 10.813 4.899
82 1HB LEU 10 1HB LEU 10 0.428 9.122 3.065
83 2HB LEU 10 2HB LEU 10 -1.065 10.012 3.358
84 HG LEU 10 HG LEU 10 0.011 11.177 1.585
85 1HD1 LEU 10 1HD1 LEU 10 -0.703 12.487 3.750
86 2HD1 LEU 10 2HD1 LEU 10 1.032 12.754 3.931
87 3HD1 LEU 10 3HD1 LEU 10 0.198 13.324 2.486
88 1HD2 LEU 10 1HD2 LEU 10 2.256 10.008 2.130
89 2HD2 LEU 10 2HD2 LEU 10 2.328 11.643 1.470
90 3HD2 LEU 10 3HD2 LEU 10 2.555 11.379 3.200
91 H ALA 11 H ALA 11 0.598 12.570 5.999
92 HA ALA 11 HA ALA 11 -2.202 13.189 6.261
93 1HB ALA 11 1HB ALA 11 -1.063 11.305 8.104
94 2HB ALA 11 2HB ALA 11 -1.477 12.774 8.988
95 3HB ALA 11 3HB ALA 11 -2.713 11.924 8.060
96 1HN NH2 12 1HN NH2 13 -2.478 15.291 7.397
97 2HN NH2 12 2HN NH2 13 -1.134 16.259 7.765
Start of MODEL 6
1 1H ACE 0 1H ACE 14 -0.463 -9.006 3.707
2 2H ACE 0 2H ACE 14 -1.652 -9.378 2.457
3 3H ACE 0 3H ACE 14 -2.162 -9.203 4.136
4 H ILE 1 H ILE 1 0.217 -7.021 2.802
5 HA ILE 1 HA ILE 1 -1.008 -4.653 3.574
6 HB ILE 1 HB ILE 1 0.928 -5.493 1.481
7 1HG1 ILE 1 1HG1 ILE 1 0.874 -3.569 3.817
8 2HG1 ILE 1 2HG1 ILE 1 1.733 -5.109 3.709
9 1HG2 ILE 1 1HG2 ILE 1 -0.755 -3.096 1.217
10 2HG2 ILE 1 2HG2 ILE 1 0.965 -2.725 1.235
11 3HG2 ILE 1 3HG2 ILE 1 0.318 -3.842 0.039
12 1HD1 ILE 1 1HD1 ILE 1 3.003 -4.074 1.734
13 2HD1 ILE 1 2HD1 ILE 1 2.339 -2.528 2.263
14 3HD1 ILE 1 3HD1 ILE 1 3.391 -3.450 3.338
15 H ASP 2 H ASP 2 -0.905 -5.254 0.109
16 HA ASP 2 HA ASP 2 -2.547 -4.990 -1.565
17 1HB ASP 2 1HB ASP 2 -3.552 -6.732 0.079
18 2HB ASP 2 2HB ASP 2 -4.552 -5.399 0.657
19 H TYR 3 H TYR 3 -4.194 -3.691 1.322
20 HA TYR 3 HA TYR 3 -5.049 -1.337 -0.134
21 1HB TYR 3 1HB TYR 3 -6.197 -0.822 1.921
22 2HB TYR 3 2HB TYR 3 -6.304 -2.559 1.660
23 HD1 TYR 3 HD1 TYR 3 -4.964 -4.124 3.015
24 HD2 TYR 3 HD2 TYR 3 -4.880 0.111 3.714
25 HE1 TYR 3 HE1 TYR 3 -3.918 -4.509 5.231
26 HE2 TYR 3 HE2 TYR 3 -3.834 -0.271 5.927
27 HH TYR 3 HH TYR 3 -3.031 -1.771 7.340
28 H TRP 4 H TRP 4 -2.831 -1.695 2.681
29 HA TRP 4 HA TRP 4 -1.845 0.586 3.476
30 1HB TRP 4 1HB TRP 4 -0.251 -1.527 2.033
31 2HB TRP 4 2HB TRP 4 0.524 -0.217 2.900
32 HD1 TRP 4 HD1 TRP 4 -2.117 -2.969 3.653
33 HE1 TRP 4 HE1 TRP 4 -1.752 -3.766 6.068
34 HE3 TRP 4 HE3 TRP 4 1.686 0.112 5.018
35 HZ2 TRP 4 HZ2 TRP 4 -0.064 -3.178 8.293
36 HZ3 TRP 4 HZ3 TRP 4 2.668 -0.017 7.293
37 HH2 TRP 4 HH2 TRP 4 1.797 -1.663 8.933
38 H LEU 5 H LEU 5 -0.897 -0.458 0.206
39 HA LEU 5 HA LEU 5 0.493 1.635 -0.831
40 1HB LEU 5 1HB LEU 5 0.025 -0.170 -2.232
41 2HB LEU 5 2HB LEU 5 -1.695 -0.141 -1.858
42 HG LEU 5 HG LEU 5 -1.820 2.064 -3.111
43 1HD1 LEU 5 1HD1 LEU 5 1.001 1.211 -3.810
44 2HD1 LEU 5 2HD1 LEU 5 0.082 2.365 -4.775
45 3HD1 LEU 5 3HD1 LEU 5 0.487 2.741 -3.100
46 1HD2 LEU 5 1HD2 LEU 5 -1.536 -0.652 -4.097
47 2HD2 LEU 5 2HD2 LEU 5 -2.652 0.609 -4.623
48 3HD2 LEU 5 3HD2 LEU 5 -1.035 0.513 -5.322
49 H ALA 6 H ALA 6 -3.106 1.604 -0.749
50 HA ALA 6 HA ALA 6 -3.171 4.467 -1.493
51 1HB ALA 6 1HB ALA 6 -4.687 2.665 -2.405
52 2HB ALA 6 2HB ALA 6 -5.407 2.539 -0.800
53 3HB ALA 6 3HB ALA 6 -5.548 4.041 -1.713
54 H HIS 7 H HIS 7 -2.561 2.996 1.364
55 HA HIS 7 HA HIS 7 -4.183 4.980 2.926
56 1HB HIS 7 1HB HIS 7 -3.147 2.288 3.858
57 2HB HIS 7 2HB HIS 7 -4.365 3.295 4.637
58 HD1 HIS 7 HD1 HIS 7 -6.532 2.053 4.383
59 HD2 HIS 7 HD2 HIS 7 -4.324 2.011 0.856
60 HE1 HIS 7 HE1 HIS 7 -7.962 0.895 2.634
61 HE2 HIS 7 HE2 HIS 7 -6.636 0.891 0.486
62 H LYS 8 H LYS 8 -1.150 4.461 1.826
63 HA LYS 8 HA LYS 8 0.219 5.206 4.378
64 1HB LYS 8 1HB LYS 8 1.219 4.236 1.678
65 2HB LYS 8 2HB LYS 8 2.249 4.558 3.074
66 1HG LYS 8 1HG LYS 8 -0.070 2.772 3.563
67 2HG LYS 8 2HG LYS 8 1.209 2.114 2.541
68 1HD LYS 8 1HD LYS 8 2.048 3.528 5.028
69 2HD LYS 8 2HD LYS 8 1.304 1.938 5.215
70 1HE LYS 8 1HE LYS 8 3.588 1.402 4.957
71 2HE LYS 8 2HE LYS 8 2.980 1.242 3.297
72 1HZ LYS 8 1HZ LYS 8 3.894 3.855 4.316
73 2HZ LYS 8 2HZ LYS 8 5.020 2.737 3.709
74 3HZ LYS 8 3HZ LYS 8 3.776 3.322 2.710
75 H ALA 9 H ALA 9 2.467 6.416 3.013
76 HA ALA 9 HA ALA 9 1.842 9.136 3.003
77 1HB ALA 9 1HB ALA 9 3.876 7.471 1.507
78 2HB ALA 9 2HB ALA 9 3.891 9.233 1.435
79 3HB ALA 9 3HB ALA 9 4.111 8.412 2.980
80 H LEU 10 H LEU 10 -0.146 9.578 1.898
81 HA LEU 10 HA LEU 10 0.103 10.040 -0.971
82 1HB LEU 10 1HB LEU 10 -0.753 7.504 -0.044
83 2HB LEU 10 2HB LEU 10 -2.196 8.321 -0.643
84 HG LEU 10 HG LEU 10 -0.038 8.830 -2.461
85 1HD1 LEU 10 1HD1 LEU 10 -0.184 6.086 -1.347
86 2HD1 LEU 10 2HD1 LEU 10 -0.140 6.192 -3.107
87 3HD1 LEU 10 3HD1 LEU 10 1.156 6.906 -2.148
88 1HD2 LEU 10 1HD2 LEU 10 -2.796 7.861 -2.418
89 2HD2 LEU 10 2HD2 LEU 10 -1.968 8.820 -3.645
90 3HD2 LEU 10 3HD2 LEU 10 -1.831 7.061 -3.658
91 H ALA 11 H ALA 11 -0.762 12.098 -0.848
92 HA ALA 11 HA ALA 11 -3.102 12.640 0.878
93 1HB ALA 11 1HB ALA 11 -1.341 14.323 -0.932
94 2HB ALA 11 2HB ALA 11 -2.636 14.981 0.069
95 3HB ALA 11 3HB ALA 11 -1.243 14.208 0.826
96 1HN NH2 12 1HN NH2 13 -5.122 13.546 -0.057
97 2HN NH2 12 2HN NH2 13 -5.554 13.228 -1.668
Start of MODEL 7
1 1H ACE 0 1H ACE 14 -2.066 -9.530 2.688
2 2H ACE 0 2H ACE 14 -1.884 -9.164 4.404
3 3H ACE 0 3H ACE 14 -0.472 -9.166 3.347
4 H ILE 1 H ILE 1 0.206 -7.126 2.930
5 HA ILE 1 HA ILE 1 -0.985 -4.711 3.514
6 HB ILE 1 HB ILE 1 0.777 -5.614 1.253
7 1HG1 ILE 1 1HG1 ILE 1 1.537 -5.566 3.685
8 2HG1 ILE 1 2HG1 ILE 1 2.537 -4.646 2.557
9 1HG2 ILE 1 1HG2 ILE 1 -0.712 -3.165 1.350
10 2HG2 ILE 1 2HG2 ILE 1 0.994 -2.793 1.589
11 3HG2 ILE 1 3HG2 ILE 1 0.475 -3.675 0.153
12 1HD1 ILE 1 1HD1 ILE 1 1.094 -2.617 3.191
13 2HD1 ILE 1 2HD1 ILE 1 0.498 -3.601 4.526
14 3HD1 ILE 1 3HD1 ILE 1 2.212 -3.205 4.421
15 H ASP 2 H ASP 2 -0.774 -5.250 0.077
16 HA ASP 2 HA ASP 2 -2.348 -5.023 -1.658
17 1HB ASP 2 1HB ASP 2 -4.382 -5.587 0.513
18 2HB ASP 2 2HB ASP 2 -4.507 -5.964 -1.205
19 H TYR 3 H TYR 3 -4.212 -3.842 1.149
20 HA TYR 3 HA TYR 3 -5.003 -1.488 -0.341
21 1HB TYR 3 1HB TYR 3 -6.290 -0.985 1.664
22 2HB TYR 3 2HB TYR 3 -6.423 -2.700 1.295
23 HD1 TYR 3 HD1 TYR 3 -5.224 -4.379 2.639
24 HD2 TYR 3 HD2 TYR 3 -5.092 -0.197 3.607
25 HE1 TYR 3 HE1 TYR 3 -4.340 -4.927 4.890
26 HE2 TYR 3 HE2 TYR 3 -4.208 -0.744 5.856
27 HH TYR 3 HH TYR 3 -3.418 -2.362 7.172
28 H TRP 4 H TRP 4 -3.029 -1.818 2.651
29 HA TRP 4 HA TRP 4 -2.159 0.461 3.552
30 1HB TRP 4 1HB TRP 4 -0.399 -1.567 2.179
31 2HB TRP 4 2HB TRP 4 0.264 -0.258 3.141
32 HD1 TRP 4 HD1 TRP 4 -2.290 -3.145 3.573
33 HE1 TRP 4 HE1 TRP 4 -2.114 -3.996 5.991
34 HE3 TRP 4 HE3 TRP 4 1.164 0.116 5.398
35 HZ2 TRP 4 HZ2 TRP 4 -0.699 -3.380 8.385
36 HZ3 TRP 4 HZ3 TRP 4 1.918 -0.032 7.757
37 HH2 TRP 4 HH2 TRP 4 0.990 -1.779 9.255
38 H LEU 5 H LEU 5 -0.980 -0.466 0.327
39 HA LEU 5 HA LEU 5 0.453 1.635 -0.586
40 1HB LEU 5 1HB LEU 5 0.022 -0.065 -2.101
41 2HB LEU 5 2HB LEU 5 -1.697 -0.099 -1.728
42 HG LEU 5 HG LEU 5 -1.889 2.149 -2.889
43 1HD1 LEU 5 1HD1 LEU 5 1.003 1.506 -3.330
44 2HD1 LEU 5 2HD1 LEU 5 0.120 2.307 -4.630
45 3HD1 LEU 5 3HD1 LEU 5 0.235 3.068 -3.043
46 1HD2 LEU 5 1HD2 LEU 5 -2.081 -0.373 -3.848
47 2HD2 LEU 5 2HD2 LEU 5 -2.367 1.049 -4.850
48 3HD2 LEU 5 3HD2 LEU 5 -0.801 0.239 -4.898
49 H ALA 6 H ALA 6 -3.152 1.698 -0.624
50 HA ALA 6 HA ALA 6 -3.110 4.588 -1.252
51 1HB ALA 6 1HB ALA 6 -4.858 2.308 -1.536
52 2HB ALA 6 2HB ALA 6 -5.727 3.636 -0.766
53 3HB ALA 6 3HB ALA 6 -4.955 3.878 -2.334
54 H HIS 7 H HIS 7 -2.368 3.335 1.540
55 HA HIS 7 HA HIS 7 -4.203 5.120 3.112
56 1HB HIS 7 1HB HIS 7 -2.977 2.530 4.098
57 2HB HIS 7 2HB HIS 7 -4.312 3.433 4.808
58 HD1 HIS 7 HD1 HIS 7 -6.396 2.084 4.460
59 HD2 HIS 7 HD2 HIS 7 -3.939 2.013 1.103
60 HE1 HIS 7 HE1 HIS 7 -7.625 0.743 2.687
61 HE2 HIS 7 HE2 HIS 7 -6.143 0.714 0.637
62 H LYS 8 H LYS 8 -2.465 4.100 5.478
63 HA LYS 8 HA LYS 8 -0.519 4.798 6.608
64 1HB LYS 8 1HB LYS 8 0.520 5.483 3.850
65 2HB LYS 8 2HB LYS 8 1.443 4.964 5.258
66 1HG LYS 8 1HG LYS 8 0.313 2.757 5.171
67 2HG LYS 8 2HG LYS 8 -0.550 3.274 3.721
68 1HD LYS 8 1HD LYS 8 1.245 2.225 2.722
69 2HD LYS 8 2HD LYS 8 1.928 3.840 2.902
70 1HE LYS 8 1HE LYS 8 3.172 3.216 4.840
71 2HE LYS 8 2HE LYS 8 2.249 1.713 5.038
72 1HZ LYS 8 1HZ LYS 8 3.037 1.181 2.694
73 2HZ LYS 8 2HZ LYS 8 4.186 2.412 2.912
74 3HZ LYS 8 3HZ LYS 8 4.186 1.054 3.934
75 H ALA 9 H ALA 9 0.901 6.854 6.832
76 HA ALA 9 HA ALA 9 -0.524 9.134 7.387
77 1HB ALA 9 1HB ALA 9 2.248 8.452 6.660
78 2HB ALA 9 2HB ALA 9 1.845 10.151 6.409
79 3HB ALA 9 3HB ALA 9 1.649 9.424 8.005
80 H LEU 10 H LEU 10 0.437 8.033 4.187
81 HA LEU 10 HA LEU 10 -0.225 10.559 2.854
82 1HB LEU 10 1HB LEU 10 1.124 8.107 2.316
83 2HB LEU 10 2HB LEU 10 -0.158 8.272 1.115
84 HG LEU 10 HG LEU 10 0.827 10.819 1.177
85 1HD1 LEU 10 1HD1 LEU 10 2.704 9.432 2.637
86 2HD1 LEU 10 2HD1 LEU 10 3.385 9.370 1.011
87 3HD1 LEU 10 3HD1 LEU 10 3.021 10.927 1.756
88 1HD2 LEU 10 1HD2 LEU 10 1.559 8.413 -0.501
89 2HD2 LEU 10 2HD2 LEU 10 0.440 9.721 -0.892
90 3HD2 LEU 10 3HD2 LEU 10 2.177 10.022 -0.875
91 H ALA 11 H ALA 11 -2.449 9.962 4.334
92 HA ALA 11 HA ALA 11 -4.431 8.252 3.342
93 1HB ALA 11 1HB ALA 11 -4.568 9.654 5.373
94 2HB ALA 11 2HB ALA 11 -4.680 11.100 4.370
95 3HB ALA 11 3HB ALA 11 -5.979 9.906 4.347
96 1HN NH2 12 1HN NH2 13 -5.101 8.092 1.177
97 2HN NH2 12 2HN NH2 13 -5.353 9.407 0.134
Start of MODEL 8
1 1H ACE 0 1H ACE 14 -2.299 -9.313 3.684
2 2H ACE 0 2H ACE 14 -0.626 -8.954 4.111
3 3H ACE 0 3H ACE 14 -1.055 -9.289 2.433
4 H ILE 1 H ILE 1 0.285 -6.967 2.857
5 HA ILE 1 HA ILE 1 -1.004 -4.634 3.588
6 HB ILE 1 HB ILE 1 0.995 -5.440 1.553
7 1HG1 ILE 1 1HG1 ILE 1 2.217 -3.552 2.756
8 2HG1 ILE 1 2HG1 ILE 1 0.809 -3.448 3.817
9 1HG2 ILE 1 1HG2 ILE 1 -0.744 -3.086 1.184
10 2HG2 ILE 1 2HG2 ILE 1 0.974 -2.703 1.199
11 3HG2 ILE 1 3HG2 ILE 1 0.342 -3.868 0.038
12 1HD1 ILE 1 1HD1 ILE 1 2.444 -5.959 3.354
13 2HD1 ILE 1 2HD1 ILE 1 2.586 -4.909 4.764
14 3HD1 ILE 1 3HD1 ILE 1 1.087 -5.789 4.468
15 H ASP 2 H ASP 2 -0.863 -5.289 0.130
16 HA ASP 2 HA ASP 2 -2.496 -5.064 -1.562
17 1HB ASP 2 1HB ASP 2 -3.679 -6.327 0.760
18 2HB ASP 2 2HB ASP 2 -4.882 -5.335 -0.066
19 H TYR 3 H TYR 3 -4.225 -3.759 1.269
20 HA TYR 3 HA TYR 3 -5.053 -1.429 -0.237
21 1HB TYR 3 1HB TYR 3 -6.257 -0.889 1.793
22 2HB TYR 3 2HB TYR 3 -6.378 -2.621 1.511
23 HD1 TYR 3 HD1 TYR 3 -5.173 -4.221 2.921
24 HD2 TYR 3 HD2 TYR 3 -4.912 0.011 3.606
25 HE1 TYR 3 HE1 TYR 3 -4.196 -4.642 5.162
26 HE2 TYR 3 HE2 TYR 3 -3.937 -0.410 5.845
27 HH TYR 3 HH TYR 3 -3.661 -2.027 7.449
28 H TRP 4 H TRP 4 -2.933 -1.731 2.661
29 HA TRP 4 HA TRP 4 -1.988 0.559 3.467
30 1HB TRP 4 1HB TRP 4 -0.332 -1.545 2.082
31 2HB TRP 4 2HB TRP 4 0.407 -0.219 2.958
32 HD1 TRP 4 HD1 TRP 4 -2.203 -3.007 3.639
33 HE1 TRP 4 HE1 TRP 4 -1.916 -3.779 6.072
34 HE3 TRP 4 HE3 TRP 4 1.471 0.173 5.130
35 HZ2 TRP 4 HZ2 TRP 4 -0.333 -3.136 8.356
36 HZ3 TRP 4 HZ3 TRP 4 2.364 0.079 7.442
37 HH2 TRP 4 HH2 TRP 4 1.464 -1.574 9.058
38 H LEU 5 H LEU 5 -0.964 -0.481 0.220
39 HA LEU 5 HA LEU 5 0.457 1.584 -0.804
40 1HB LEU 5 1HB LEU 5 -0.036 -0.184 -2.230
41 2HB LEU 5 2HB LEU 5 -1.749 -0.162 -1.828
42 HG LEU 5 HG LEU 5 -1.907 2.045 -3.065
43 1HD1 LEU 5 1HD1 LEU 5 0.510 2.586 -2.987
44 2HD1 LEU 5 2HD1 LEU 5 0.848 1.194 -4.016
45 3HD1 LEU 5 3HD1 LEU 5 -0.085 2.552 -4.647
46 1HD2 LEU 5 1HD2 LEU 5 -1.276 -0.620 -4.275
47 2HD2 LEU 5 2HD2 LEU 5 -2.784 0.295 -4.308
48 3HD2 LEU 5 3HD2 LEU 5 -1.445 0.761 -5.358
49 H ALA 6 H ALA 6 -3.145 1.648 -0.737
50 HA ALA 6 HA ALA 6 -3.128 4.519 -1.454
51 1HB ALA 6 1HB ALA 6 -4.708 2.429 -2.101
52 2HB ALA 6 2HB ALA 6 -5.609 3.050 -0.719
53 3HB ALA 6 3HB ALA 6 -5.292 4.093 -2.105
54 H HIS 7 H HIS 7 -2.399 3.213 1.369
55 HA HIS 7 HA HIS 7 -4.124 5.102 2.943
56 1HB HIS 7 1HB HIS 7 -2.962 2.475 3.907
57 2HB HIS 7 2HB HIS 7 -4.229 3.434 4.668
58 HD1 HIS 7 HD1 HIS 7 -6.358 2.134 4.419
59 HD2 HIS 7 HD2 HIS 7 -4.088 2.039 0.932
60 HE1 HIS 7 HE1 HIS 7 -7.723 0.869 2.692
61 HE2 HIS 7 HE2 HIS 7 -6.357 0.827 0.566
62 H LYS 8 H LYS 8 -1.210 5.099 1.745
63 HA LYS 8 HA LYS 8 0.408 5.349 4.197
64 1HB LYS 8 1HB LYS 8 1.007 5.823 1.259
65 2HB LYS 8 2HB LYS 8 2.213 5.751 2.545
66 1HG LYS 8 1HG LYS 8 1.602 3.434 3.036
67 2HG LYS 8 2HG LYS 8 0.320 3.494 1.826
68 1HD LYS 8 1HD LYS 8 2.172 2.429 0.756
69 2HD LYS 8 2HD LYS 8 2.136 4.076 0.126
70 1HE LYS 8 1HE LYS 8 3.808 4.683 1.966
71 2HE LYS 8 2HE LYS 8 3.999 2.937 2.226
72 1HZ LYS 8 1HZ LYS 8 4.330 2.758 -0.237
73 2HZ LYS 8 2HZ LYS 8 4.454 4.452 -0.283
74 3HZ LYS 8 3HZ LYS 8 5.586 3.546 0.596
75 H ALA 9 H ALA 9 -1.890 7.233 3.292
76 HA ALA 9 HA ALA 9 -0.467 9.813 3.017
77 1HB ALA 9 1HB ALA 9 -3.195 8.703 2.688
78 2HB ALA 9 2HB ALA 9 -3.131 10.374 3.253
79 3HB ALA 9 3HB ALA 9 -2.358 9.927 1.732
80 H LEU 10 H LEU 10 -3.018 8.550 5.203
81 HA LEU 10 HA LEU 10 -2.964 10.514 7.181
82 1HB LEU 10 1HB LEU 10 -4.376 8.370 6.879
83 2HB LEU 10 2HB LEU 10 -3.094 7.552 7.773
84 HG LEU 10 HG LEU 10 -4.089 10.080 8.965
85 1HD1 LEU 10 1HD1 LEU 10 -6.068 8.566 8.000
86 2HD1 LEU 10 2HD1 LEU 10 -5.749 7.647 9.470
87 3HD1 LEU 10 3HD1 LEU 10 -6.195 9.351 9.574
88 1HD2 LEU 10 1HD2 LEU 10 -2.690 7.679 9.722
89 2HD2 LEU 10 2HD2 LEU 10 -2.931 9.150 10.662
90 3HD2 LEU 10 3HD2 LEU 10 -4.124 7.853 10.734
91 H ALA 11 H ALA 11 -1.153 7.430 7.465
92 HA ALA 11 HA ALA 11 0.540 8.391 9.595
93 1HB ALA 11 1HB ALA 11 -0.168 5.993 8.692
94 2HB ALA 11 2HB ALA 11 1.311 6.161 7.745
95 3HB ALA 11 3HB ALA 11 1.380 6.221 9.506
96 1HN NH2 12 1HN NH2 13 1.365 10.469 8.561
97 2HN NH2 12 2HN NH2 13 2.656 10.386 7.462
Start of MODEL 9
1 1H ACE 0 1H ACE 14 -2.016 -9.214 4.096
2 2H ACE 0 2H ACE 14 -0.536 -9.138 3.138
3 3H ACE 0 3H ACE 14 -2.087 -9.412 2.344
4 H ILE 1 H ILE 1 0.142 -7.124 2.531
5 HA ILE 1 HA ILE 1 -0.960 -4.744 3.453
6 HB ILE 1 HB ILE 1 0.878 -5.582 1.283
7 1HG1 ILE 1 1HG1 ILE 1 2.281 -3.830 2.489
8 2HG1 ILE 1 2HG1 ILE 1 0.941 -3.676 3.628
9 1HG2 ILE 1 1HG2 ILE 1 -0.734 -3.121 1.104
10 2HG2 ILE 1 2HG2 ILE 1 1.003 -2.835 1.041
11 3HG2 ILE 1 3HG2 ILE 1 0.243 -3.911 -0.129
12 1HD1 ILE 1 1HD1 ILE 1 2.265 -6.321 2.980
13 2HD1 ILE 1 2HD1 ILE 1 2.752 -5.302 4.335
14 3HD1 ILE 1 3HD1 ILE 1 1.124 -5.981 4.282
15 H ASP 2 H ASP 2 -1.025 -5.269 -0.028
16 HA ASP 2 HA ASP 2 -2.711 -4.882 -1.628
17 1HB ASP 2 1HB ASP 2 -3.711 -6.615 0.070
18 2HB ASP 2 2HB ASP 2 -4.692 -5.254 0.611
19 H TYR 3 H TYR 3 -4.230 -3.615 1.338
20 HA TYR 3 HA TYR 3 -5.034 -1.185 -0.017
21 1HB TYR 3 1HB TYR 3 -6.117 -0.715 2.081
22 2HB TYR 3 2HB TYR 3 -6.279 -2.436 1.770
23 HD1 TYR 3 HD1 TYR 3 -4.621 0.133 3.806
24 HD2 TYR 3 HD2 TYR 3 -5.056 -4.079 3.092
25 HE1 TYR 3 HE1 TYR 3 -3.520 -0.345 5.973
26 HE2 TYR 3 HE2 TYR 3 -3.954 -4.557 5.262
27 HH TYR 3 HH TYR 3 -2.734 -1.916 7.321
28 H TRP 4 H TRP 4 -2.749 -1.733 2.719
29 HA TRP 4 HA TRP 4 -1.664 0.489 3.567
30 1HB TRP 4 1HB TRP 4 -0.188 -1.632 2.010
31 2HB TRP 4 2HB TRP 4 0.661 -0.373 2.886
32 HD1 TRP 4 HD1 TRP 4 -2.039 -3.058 3.634
33 HE1 TRP 4 HE1 TRP 4 -1.642 -3.936 6.015
34 HE3 TRP 4 HE3 TRP 4 1.887 -0.132 4.990
35 HZ2 TRP 4 HZ2 TRP 4 0.119 -3.465 8.211
36 HZ3 TRP 4 HZ3 TRP 4 2.921 -0.360 7.234
37 HH2 TRP 4 HH2 TRP 4 2.040 -2.026 8.847
38 H LEU 5 H LEU 5 -0.779 -0.482 0.262
39 HA LEU 5 HA LEU 5 0.600 1.679 -0.704
40 1HB LEU 5 1HB LEU 5 0.194 -0.215 -2.064
41 2HB LEU 5 2HB LEU 5 -1.550 -0.094 -1.857
42 HG LEU 5 HG LEU 5 -1.410 2.133 -3.100
43 1HD1 LEU 5 1HD1 LEU 5 1.384 1.452 -2.934
44 2HD1 LEU 5 2HD1 LEU 5 0.903 1.516 -4.629
45 3HD1 LEU 5 3HD1 LEU 5 0.648 2.915 -3.588
46 1HD2 LEU 5 1HD2 LEU 5 -2.189 -0.046 -4.077
47 2HD2 LEU 5 2HD2 LEU 5 -1.438 1.018 -5.267
48 3HD2 LEU 5 3HD2 LEU 5 -0.537 -0.350 -4.613
49 H ALA 6 H ALA 6 -2.991 1.479 -0.670
50 HA ALA 6 HA ALA 6 -3.194 4.322 -1.454
51 1HB ALA 6 1HB ALA 6 -4.816 1.890 -1.425
52 2HB ALA 6 2HB ALA 6 -5.724 3.304 -0.891
53 3HB ALA 6 3HB ALA 6 -4.943 3.304 -2.472
54 H HIS 7 H HIS 7 -2.715 2.786 1.474
55 HA HIS 7 HA HIS 7 -4.363 4.826 2.936
56 1HB HIS 7 1HB HIS 7 -3.401 2.116 3.902
57 2HB HIS 7 2HB HIS 7 -4.600 3.155 4.672
58 HD1 HIS 7 HD1 HIS 7 -6.802 1.983 4.366
59 HD2 HIS 7 HD2 HIS 7 -4.530 1.905 0.881
60 HE1 HIS 7 HE1 HIS 7 -8.239 0.901 2.574
61 HE2 HIS 7 HE2 HIS 7 -6.879 0.891 0.448
62 H LYS 8 H LYS 8 -1.609 2.722 3.846
63 HA LYS 8 HA LYS 8 0.307 3.269 5.121
64 1HB LYS 8 1HB LYS 8 0.157 5.555 3.126
65 2HB LYS 8 2HB LYS 8 1.616 4.996 3.945
66 1HG LYS 8 1HG LYS 8 0.615 2.666 2.854
67 2HG LYS 8 2HG LYS 8 0.237 3.865 1.616
68 1HD LYS 8 1HD LYS 8 2.455 4.330 1.190
69 2HD LYS 8 2HD LYS 8 2.957 3.965 2.842
70 1HE LYS 8 1HE LYS 8 1.929 1.755 1.063
71 2HE LYS 8 2HE LYS 8 3.623 2.276 0.965
72 1HZ LYS 8 1HZ LYS 8 2.429 1.880 3.613
73 2HZ LYS 8 2HZ LYS 8 2.879 0.502 2.727
74 3HZ LYS 8 3HZ LYS 8 4.041 1.676 3.114
75 H ALA 9 H ALA 9 1.141 6.164 5.296
76 HA ALA 9 HA ALA 9 -0.218 6.788 7.805
77 1HB ALA 9 1HB ALA 9 2.252 7.146 7.000
78 2HB ALA 9 2HB ALA 9 1.616 8.622 6.273
79 3HB ALA 9 3HB ALA 9 1.503 8.378 8.016
80 H LEU 10 H LEU 10 0.070 8.455 4.641
81 HA LEU 10 HA LEU 10 -1.586 10.657 5.075
82 1HB LEU 10 1HB LEU 10 -0.397 9.274 2.930
83 2HB LEU 10 2HB LEU 10 -2.104 9.405 2.505
84 HG LEU 10 HG LEU 10 -1.045 11.393 1.679
85 1HD1 LEU 10 1HD1 LEU 10 -3.137 11.449 3.453
86 2HD1 LEU 10 2HD1 LEU 10 -2.024 12.604 4.186
87 3HD1 LEU 10 3HD1 LEU 10 -2.578 12.844 2.529
88 1HD2 LEU 10 1HD2 LEU 10 0.775 10.963 3.721
89 2HD2 LEU 10 2HD2 LEU 10 0.730 12.390 2.684
90 3HD2 LEU 10 3HD2 LEU 10 -0.070 12.416 4.256
91 H ALA 11 H ALA 11 -3.771 10.916 5.431
92 HA ALA 11 HA ALA 11 -5.862 9.293 4.408
93 1HB ALA 11 1HB ALA 11 -4.346 8.212 6.653
94 2HB ALA 11 2HB ALA 11 -6.061 8.359 7.040
95 3HB ALA 11 3HB ALA 11 -5.550 7.416 5.639
96 1HN NH2 12 1HN NH2 13 -6.887 11.431 4.358
97 2HN NH2 12 2HN NH2 13 -7.453 12.184 5.771
Start of MODEL 10
1 1H ACE 0 1H ACE 14 -0.299 -9.146 3.095
2 2H ACE 0 2H ACE 14 -1.809 -9.528 2.269
3 3H ACE 0 3H ACE 14 -1.788 -9.331 4.021
4 H ILE 1 H ILE 1 0.280 -7.050 2.786
5 HA ILE 1 HA ILE 1 -1.115 -4.791 3.566
6 HB ILE 1 HB ILE 1 1.017 -5.436 1.605
7 1HG1 ILE 1 1HG1 ILE 1 0.644 -3.582 3.969
8 2HG1 ILE 1 2HG1 ILE 1 1.617 -5.053 3.893
9 1HG2 ILE 1 1HG2 ILE 1 -0.776 -3.113 1.270
10 2HG2 ILE 1 2HG2 ILE 1 0.926 -2.679 1.381
11 3HG2 ILE 1 3HG2 ILE 1 0.384 -3.804 0.141
12 1HD1 ILE 1 1HD1 ILE 1 2.837 -3.750 1.938
13 2HD1 ILE 1 2HD1 ILE 1 2.188 -2.338 2.771
14 3HD1 ILE 1 3HD1 ILE 1 3.264 -3.447 3.622
15 H ASP 2 H ASP 2 -0.770 -5.267 0.092
16 HA ASP 2 HA ASP 2 -2.316 -5.007 -1.672
17 1HB ASP 2 1HB ASP 2 -4.353 -5.606 0.492
18 2HB ASP 2 2HB ASP 2 -4.501 -5.929 -1.235
19 H TYR 3 H TYR 3 -4.213 -3.852 1.122
20 HA TYR 3 HA TYR 3 -5.020 -1.481 -0.338
21 1HB TYR 3 1HB TYR 3 -6.302 -1.016 1.679
22 2HB TYR 3 2HB TYR 3 -6.431 -2.725 1.279
23 HD1 TYR 3 HD1 TYR 3 -5.234 -4.427 2.608
24 HD2 TYR 3 HD2 TYR 3 -5.115 -0.261 3.641
25 HE1 TYR 3 HE1 TYR 3 -4.385 -5.009 4.865
26 HE2 TYR 3 HE2 TYR 3 -4.266 -0.841 5.894
27 HH TYR 3 HH TYR 3 -4.466 -3.831 7.211
28 H TRP 4 H TRP 4 -3.059 -1.838 2.664
29 HA TRP 4 HA TRP 4 -2.196 0.434 3.589
30 1HB TRP 4 1HB TRP 4 -0.420 -1.586 2.222
31 2HB TRP 4 2HB TRP 4 0.231 -0.288 3.204
32 HD1 TRP 4 HD1 TRP 4 -2.345 -3.168 3.591
33 HE1 TRP 4 HE1 TRP 4 -2.182 -4.048 6.000
34 HE3 TRP 4 HE3 TRP 4 1.131 0.037 5.457
35 HZ2 TRP 4 HZ2 TRP 4 -0.770 -3.467 8.409
36 HZ3 TRP 4 HZ3 TRP 4 1.877 -0.136 7.817
37 HH2 TRP 4 HH2 TRP 4 0.930 -1.889 9.296
38 H LEU 5 H LEU 5 -0.951 -0.479 0.380
39 HA LEU 5 HA LEU 5 0.473 1.653 -0.489
40 1HB LEU 5 1HB LEU 5 0.118 -0.076 -2.002
41 2HB LEU 5 2HB LEU 5 -1.617 -0.110 -1.712
42 HG LEU 5 HG LEU 5 -1.745 2.142 -2.883
43 1HD1 LEU 5 1HD1 LEU 5 1.152 1.440 -3.289
44 2HD1 LEU 5 2HD1 LEU 5 0.294 2.375 -4.513
45 3HD1 LEU 5 3HD1 LEU 5 0.438 2.997 -2.869
46 1HD2 LEU 5 1HD2 LEU 5 -1.988 -0.336 -3.851
47 2HD2 LEU 5 2HD2 LEU 5 -2.078 1.072 -4.909
48 3HD2 LEU 5 3HD2 LEU 5 -0.576 0.155 -4.788
49 H ALA 6 H ALA 6 -3.127 1.636 -0.540
50 HA ALA 6 HA ALA 6 -3.153 4.501 -1.273
51 1HB ALA 6 1HB ALA 6 -5.198 2.312 -0.892
52 2HB ALA 6 2HB ALA 6 -5.676 3.983 -1.193
53 3HB ALA 6 3HB ALA 6 -4.720 3.110 -2.390
54 H HIS 7 H HIS 7 -2.358 3.366 1.557
55 HA HIS 7 HA HIS 7 -4.179 5.212 3.072
56 1HB HIS 7 1HB HIS 7 -2.983 2.669 4.192
57 2HB HIS 7 2HB HIS 7 -4.345 3.596 4.815
58 HD1 HIS 7 HD1 HIS 7 -6.408 2.210 4.483
59 HD2 HIS 7 HD2 HIS 7 -3.859 1.983 1.203
60 HE1 HIS 7 HE1 HIS 7 -7.575 0.759 2.753
61 HE2 HIS 7 HE2 HIS 7 -6.035 0.630 0.752
62 H LYS 8 H LYS 8 -2.544 4.389 5.504
63 HA LYS 8 HA LYS 8 -0.609 5.130 6.629
64 1HB LYS 8 1HB LYS 8 0.566 5.354 3.848
65 2HB LYS 8 2HB LYS 8 1.409 4.989 5.353
66 1HG LYS 8 1HG LYS 8 -0.505 3.009 5.263
67 2HG LYS 8 2HG LYS 8 -0.079 3.197 3.562
68 1HD LYS 8 1HD LYS 8 1.772 2.571 5.873
69 2HD LYS 8 2HD LYS 8 1.446 1.579 4.451
70 1HE LYS 8 1HE LYS 8 2.321 3.798 3.200
71 2HE LYS 8 2HE LYS 8 3.217 3.962 4.724
72 1HZ LYS 8 1HZ LYS 8 3.843 1.592 4.491
73 2HZ LYS 8 2HZ LYS 8 3.142 1.582 2.947
74 3HZ LYS 8 3HZ LYS 8 4.485 2.574 3.263
75 H ALA 9 H ALA 9 0.934 7.097 6.659
76 HA ALA 9 HA ALA 9 -0.359 9.525 6.791
77 1HB ALA 9 1HB ALA 9 2.469 8.809 5.983
78 2HB ALA 9 2HB ALA 9 1.977 10.471 6.303
79 3HB ALA 9 3HB ALA 9 1.885 9.262 7.583
80 H LEU 10 H LEU 10 -0.885 11.195 5.340
81 HA LEU 10 HA LEU 10 0.025 11.343 2.613
82 1HB LEU 10 1HB LEU 10 -1.399 9.202 2.755
83 2HB LEU 10 2HB LEU 10 -2.784 10.275 2.952
84 HG LEU 10 HG LEU 10 -2.453 9.643 0.577
85 1HD1 LEU 10 1HD1 LEU 10 -3.266 11.968 1.393
86 2HD1 LEU 10 2HD1 LEU 10 -1.679 12.542 0.880
87 3HD1 LEU 10 3HD1 LEU 10 -2.775 11.812 -0.294
88 1HD2 LEU 10 1HD2 LEU 10 0.085 9.467 0.870
89 2HD2 LEU 10 2HD2 LEU 10 -0.469 10.241 -0.614
90 3HD2 LEU 10 3HD2 LEU 10 0.124 11.224 0.724
91 H ALA 11 H ALA 11 -0.098 13.550 2.439
92 HA ALA 11 HA ALA 11 -2.713 14.882 2.789
93 1HB ALA 11 1HB ALA 11 -0.523 14.907 4.735
94 2HB ALA 11 2HB ALA 11 -1.010 16.529 4.245
95 3HB ALA 11 3HB ALA 11 -2.198 15.422 4.934
96 1HN NH2 12 1HN NH2 13 -2.234 17.433 2.344
97 2HN NH2 12 2HN NH2 13 -1.164 17.731 1.060
Start of MODEL 11
1 1H ACE 0 1H ACE 14 -1.736 -9.344 2.430
2 2H ACE 0 2H ACE 14 -2.235 -9.166 4.113
3 3H ACE 0 3H ACE 14 -0.535 -9.001 3.675
4 H ILE 1 H ILE 1 0.176 -7.030 2.752
5 HA ILE 1 HA ILE 1 -0.975 -4.637 3.552
6 HB ILE 1 HB ILE 1 0.887 -5.519 1.410
7 1HG1 ILE 1 1HG1 ILE 1 0.933 -3.591 3.744
8 2HG1 ILE 1 2HG1 ILE 1 1.757 -5.148 3.615
9 1HG2 ILE 1 1HG2 ILE 1 -0.749 -3.084 1.183
10 2HG2 ILE 1 2HG2 ILE 1 0.977 -2.753 1.154
11 3HG2 ILE 1 3HG2 ILE 1 0.275 -3.860 -0.021
12 1HD1 ILE 1 1HD1 ILE 1 2.992 -4.135 1.602
13 2HD1 ILE 1 2HD1 ILE 1 2.381 -2.577 2.160
14 3HD1 ILE 1 3HD1 ILE 1 3.443 -3.531 3.196
15 H ASP 2 H ASP 2 -0.979 -5.242 0.086
16 HA ASP 2 HA ASP 2 -2.658 -4.940 -1.545
17 1HB ASP 2 1HB ASP 2 -3.678 -6.684 0.011
18 2HB ASP 2 2HB ASP 2 -4.530 -5.356 0.802
19 H TYR 3 H TYR 3 -4.206 -3.602 1.375
20 HA TYR 3 HA TYR 3 -5.038 -1.224 -0.057
21 1HB TYR 3 1HB TYR 3 -6.120 -0.687 2.026
22 2HB TYR 3 2HB TYR 3 -6.276 -2.420 1.766
23 HD1 TYR 3 HD1 TYR 3 -4.622 0.211 3.727
24 HD2 TYR 3 HD2 TYR 3 -5.052 -4.019 3.143
25 HE1 TYR 3 HE1 TYR 3 -3.533 -0.195 5.912
26 HE2 TYR 3 HE2 TYR 3 -3.959 -4.428 5.331
27 HH TYR 3 HH TYR 3 -3.459 -1.961 7.619
28 H TRP 4 H TRP 4 -2.747 -1.655 2.691
29 HA TRP 4 HA TRP 4 -1.701 0.613 3.470
30 1HB TRP 4 1HB TRP 4 -0.184 -1.536 1.996
31 2HB TRP 4 2HB TRP 4 0.637 -0.240 2.842
32 HD1 TRP 4 HD1 TRP 4 -2.045 -2.934 3.660
33 HE1 TRP 4 HE1 TRP 4 -1.641 -3.736 6.067
34 HE3 TRP 4 HE3 TRP 4 1.854 0.064 4.933
35 HZ2 TRP 4 HZ2 TRP 4 0.109 -3.183 8.251
36 HZ3 TRP 4 HZ3 TRP 4 2.887 -0.085 7.185
37 HH2 TRP 4 HH2 TRP 4 2.017 -1.709 8.847
38 H LEU 5 H LEU 5 -0.869 -0.457 0.177
39 HA LEU 5 HA LEU 5 0.527 1.642 -0.879
40 1HB LEU 5 1HB LEU 5 0.050 -0.192 -2.255
41 2HB LEU 5 2HB LEU 5 -1.671 -0.144 -1.885
42 HG LEU 5 HG LEU 5 -1.777 2.053 -3.150
43 1HD1 LEU 5 1HD1 LEU 5 1.047 1.187 -3.816
44 2HD1 LEU 5 2HD1 LEU 5 0.138 2.322 -4.814
45 3HD1 LEU 5 3HD1 LEU 5 0.524 2.731 -3.141
46 1HD2 LEU 5 1HD2 LEU 5 -2.341 -0.286 -4.046
47 2HD2 LEU 5 2HD2 LEU 5 -1.995 0.950 -5.255
48 3HD2 LEU 5 3HD2 LEU 5 -0.766 -0.244 -4.839
49 H ALA 6 H ALA 6 -3.070 1.558 -0.788
50 HA ALA 6 HA ALA 6 -3.180 4.421 -1.518
51 1HB ALA 6 1HB ALA 6 -5.062 2.106 -1.220
52 2HB ALA 6 2HB ALA 6 -5.723 3.741 -1.210
53 3HB ALA 6 3HB ALA 6 -4.811 3.167 -2.606
54 H HIS 7 H HIS 7 -2.710 2.820 1.361
55 HA HIS 7 HA HIS 7 -4.252 4.888 2.896
56 1HB HIS 7 1HB HIS 7 -3.400 2.135 3.836
57 2HB HIS 7 2HB HIS 7 -4.587 3.203 4.581
58 HD1 HIS 7 HD1 HIS 7 -6.793 2.047 4.259
59 HD2 HIS 7 HD2 HIS 7 -4.501 1.962 0.788
60 HE1 HIS 7 HE1 HIS 7 -8.220 0.960 2.465
61 HE2 HIS 7 HE2 HIS 7 -6.845 0.938 0.347
62 H LYS 8 H LYS 8 -1.184 3.989 1.962
63 HA LYS 8 HA LYS 8 0.353 4.186 4.370
64 1HB LYS 8 1HB LYS 8 0.916 4.800 1.455
65 2HB LYS 8 2HB LYS 8 2.170 4.760 2.695
66 1HG LYS 8 1HG LYS 8 0.610 2.394 2.983
67 2HG LYS 8 2HG LYS 8 1.013 2.558 1.273
68 1HD LYS 8 1HD LYS 8 2.809 1.338 2.333
69 2HD LYS 8 2HD LYS 8 3.408 2.954 1.957
70 1HE LYS 8 1HE LYS 8 2.265 3.215 4.507
71 2HE LYS 8 2HE LYS 8 3.146 1.675 4.556
72 1HZ LYS 8 1HZ LYS 8 4.267 4.179 3.421
73 2HZ LYS 8 2HZ LYS 8 4.555 3.663 5.014
74 3HZ LYS 8 3HZ LYS 8 5.089 2.724 3.704
75 H ALA 9 H ALA 9 2.169 6.254 3.932
76 HA ALA 9 HA ALA 9 0.738 8.546 4.993
77 1HB ALA 9 1HB ALA 9 3.567 7.975 4.080
78 2HB ALA 9 2HB ALA 9 3.092 9.540 4.741
79 3HB ALA 9 3HB ALA 9 2.966 8.089 5.735
80 H LEU 10 H LEU 10 -0.621 9.589 3.535
81 HA LEU 10 HA LEU 10 0.662 10.710 1.081
82 1HB LEU 10 1HB LEU 10 -0.739 8.507 0.825
83 2HB LEU 10 2HB LEU 10 -2.128 9.575 1.028
84 HG LEU 10 HG LEU 10 -0.319 10.805 -0.817
85 1HD1 LEU 10 1HD1 LEU 10 0.516 8.464 -1.138
86 2HD1 LEU 10 2HD1 LEU 10 -1.121 7.983 -1.584
87 3HD1 LEU 10 3HD1 LEU 10 -0.237 9.135 -2.584
88 1HD2 LEU 10 1HD2 LEU 10 -3.116 9.748 -0.761
89 2HD2 LEU 10 2HD2 LEU 10 -2.542 11.380 -1.101
90 3HD2 LEU 10 3HD2 LEU 10 -2.413 10.125 -2.333
91 H ALA 11 H ALA 11 -1.203 12.249 0.051
92 HA ALA 11 HA ALA 11 -2.382 14.276 0.356
93 1HB ALA 11 1HB ALA 11 -3.810 12.318 1.385
94 2HB ALA 11 2HB ALA 11 -3.394 13.075 2.923
95 3HB ALA 11 3HB ALA 11 -4.281 13.988 1.702
96 1HN NH2 12 1HN NH2 13 0.307 14.383 1.354
97 2HN NH2 12 2HN NH2 13 0.336 15.348 2.749
Start of MODEL 12
1 1H ACE 0 1H ACE 14 -0.851 -9.216 3.731
2 2H ACE 0 2H ACE 14 -1.446 -9.418 2.082
3 3H ACE 0 3H ACE 14 -2.576 -9.434 3.436
4 H ILE 1 H ILE 1 0.068 -7.230 2.416
5 HA ILE 1 HA ILE 1 -1.031 -4.861 3.418
6 HB ILE 1 HB ILE 1 0.816 -5.632 1.219
7 1HG1 ILE 1 1HG1 ILE 1 0.941 -3.906 3.702
8 2HG1 ILE 1 2HG1 ILE 1 1.683 -5.491 3.461
9 1HG2 ILE 1 1HG2 ILE 1 -0.738 -3.140 1.223
10 2HG2 ILE 1 2HG2 ILE 1 1.000 -2.860 1.226
11 3HG2 ILE 1 3HG2 ILE 1 0.267 -3.825 -0.050
12 1HD1 ILE 1 1HD1 ILE 1 2.720 -4.061 1.360
13 2HD1 ILE 1 2HD1 ILE 1 2.620 -2.830 2.619
14 3HD1 ILE 1 3HD1 ILE 1 3.537 -4.309 2.903
15 H ASP 2 H ASP 2 -0.983 -5.196 -0.077
16 HA ASP 2 HA ASP 2 -2.628 -4.752 -1.709
17 1HB ASP 2 1HB ASP 2 -3.675 -6.594 -0.219
18 2HB ASP 2 2HB ASP 2 -4.618 -5.287 0.500
19 H TYR 3 H TYR 3 -4.167 -3.641 1.307
20 HA TYR 3 HA TYR 3 -5.016 -1.163 0.074
21 1HB TYR 3 1HB TYR 3 -6.131 -0.829 2.155
22 2HB TYR 3 2HB TYR 3 -6.172 -2.561 1.851
23 HD1 TYR 3 HD1 TYR 3 -4.651 0.127 3.847
24 HD2 TYR 3 HD2 TYR 3 -4.864 -4.109 3.192
25 HE1 TYR 3 HE1 TYR 3 -3.510 -0.260 6.011
26 HE2 TYR 3 HE2 TYR 3 -3.720 -4.500 5.358
27 HH TYR 3 HH TYR 3 -3.038 -3.539 7.272
28 H TRP 4 H TRP 4 -2.682 -1.808 2.739
29 HA TRP 4 HA TRP 4 -1.643 0.420 3.665
30 1HB TRP 4 1HB TRP 4 -0.113 -1.635 2.073
31 2HB TRP 4 2HB TRP 4 0.691 -0.409 3.028
32 HD1 TRP 4 HD1 TRP 4 -2.002 -3.158 3.601
33 HE1 TRP 4 HE1 TRP 4 -1.635 -4.137 5.946
34 HE3 TRP 4 HE3 TRP 4 1.882 -0.279 5.142
35 HZ2 TRP 4 HZ2 TRP 4 0.089 -3.755 8.190
36 HZ3 TRP 4 HZ3 TRP 4 2.887 -0.595 7.390
37 HH2 TRP 4 HH2 TRP 4 1.995 -2.335 8.916
38 H LEU 5 H LEU 5 -0.845 -0.473 0.308
39 HA LEU 5 HA LEU 5 0.569 1.756 -0.550
40 1HB LEU 5 1HB LEU 5 0.333 -0.109 -1.966
41 2HB LEU 5 2HB LEU 5 -1.420 -0.129 -1.798
42 HG LEU 5 HG LEU 5 -0.760 2.390 -2.919
43 1HD1 LEU 5 1HD1 LEU 5 1.434 1.138 -3.449
44 2HD1 LEU 5 2HD1 LEU 5 0.461 0.163 -4.550
45 3HD1 LEU 5 3HD1 LEU 5 0.598 1.903 -4.799
46 1HD2 LEU 5 1HD2 LEU 5 -1.874 -0.153 -4.147
47 2HD2 LEU 5 2HD2 LEU 5 -2.812 1.082 -3.308
48 3HD2 LEU 5 3HD2 LEU 5 -2.028 1.461 -4.842
49 H ALA 6 H ALA 6 -3.011 1.412 -0.719
50 HA ALA 6 HA ALA 6 -3.326 4.211 -1.548
51 1HB ALA 6 1HB ALA 6 -5.062 1.826 -0.980
52 2HB ALA 6 2HB ALA 6 -5.807 3.417 -1.127
53 3HB ALA 6 3HB ALA 6 -4.893 2.745 -2.476
54 H HIS 7 H HIS 7 -2.730 2.805 1.428
55 HA HIS 7 HA HIS 7 -4.345 4.884 2.866
56 1HB HIS 7 1HB HIS 7 -3.282 2.239 3.903
57 2HB HIS 7 2HB HIS 7 -4.474 3.282 4.676
58 HD1 HIS 7 HD1 HIS 7 -6.635 2.002 4.527
59 HD2 HIS 7 HD2 HIS 7 -4.554 1.909 0.925
60 HE1 HIS 7 HE1 HIS 7 -8.124 0.821 2.844
61 HE2 HIS 7 HE2 HIS 7 -6.877 0.795 0.650
62 H LYS 8 H LYS 8 -1.533 2.875 3.798
63 HA LYS 8 HA LYS 8 0.408 3.521 4.982
64 1HB LYS 8 1HB LYS 8 0.164 5.483 2.681
65 2HB LYS 8 2HB LYS 8 1.644 5.230 3.604
66 1HG LYS 8 1HG LYS 8 0.841 2.652 2.933
67 2HG LYS 8 2HG LYS 8 0.486 3.592 1.483
68 1HD LYS 8 1HD LYS 8 2.674 3.585 0.965
69 2HD LYS 8 2HD LYS 8 3.011 4.472 2.451
70 1HE LYS 8 1HE LYS 8 2.586 1.490 2.565
71 2HE LYS 8 2HE LYS 8 4.169 2.148 2.108
72 1HZ LYS 8 1HZ LYS 8 2.848 3.427 4.360
73 2HZ LYS 8 2HZ LYS 8 3.407 1.847 4.640
74 3HZ LYS 8 3HZ LYS 8 4.487 3.057 4.134
75 H ALA 9 H ALA 9 1.506 6.103 5.234
76 HA ALA 9 HA ALA 9 -0.205 7.208 7.365
77 1HB ALA 9 1HB ALA 9 2.273 6.809 7.540
78 2HB ALA 9 2HB ALA 9 2.514 8.066 6.326
79 3HB ALA 9 3HB ALA 9 1.811 8.475 7.890
80 H LEU 10 H LEU 10 1.545 8.637 4.574
81 HA LEU 10 HA LEU 10 0.996 10.503 3.231
82 1HB LEU 10 1HB LEU 10 -0.832 9.031 2.607
83 2HB LEU 10 2HB LEU 10 -1.725 9.454 4.068
84 HG LEU 10 HG LEU 10 -1.744 11.846 3.265
85 1HD1 LEU 10 1HD1 LEU 10 -0.346 10.501 0.981
86 2HD1 LEU 10 2HD1 LEU 10 -1.430 11.847 0.630
87 3HD1 LEU 10 3HD1 LEU 10 -0.046 12.084 1.699
88 1HD2 LEU 10 1HD2 LEU 10 -3.216 9.554 2.223
89 2HD2 LEU 10 2HD2 LEU 10 -3.816 11.145 2.693
90 3HD2 LEU 10 3HD2 LEU 10 -3.185 10.886 1.066
91 H ALA 11 H ALA 11 -1.876 10.943 5.204
92 HA ALA 11 HA ALA 11 -2.481 12.672 6.699
93 1HB ALA 11 1HB ALA 11 0.134 11.765 7.305
94 2HB ALA 11 2HB ALA 11 0.185 13.525 7.411
95 3HB ALA 11 3HB ALA 11 -0.974 12.615 8.381
96 1HN NH2 12 1HN NH2 13 -2.848 14.951 6.449
97 2HN NH2 12 2HN NH2 13 -2.040 15.908 5.302
Start of MODEL 13
1 1H ACE 0 1H ACE 14 -0.845 -9.189 2.304
2 2H ACE 0 2H ACE 14 -2.547 -9.367 2.727
3 3H ACE 0 3H ACE 14 -1.340 -9.170 3.996
4 H ILE 1 H ILE 1 0.088 -7.093 2.346
5 HA ILE 1 HA ILE 1 -1.055 -4.774 3.462
6 HB ILE 1 HB ILE 1 0.916 -5.466 1.369
7 1HG1 ILE 1 1HG1 ILE 1 2.253 -3.816 2.741
8 2HG1 ILE 1 2HG1 ILE 1 0.836 -3.644 3.781
9 1HG2 ILE 1 1HG2 ILE 1 -0.702 -3.009 1.210
10 2HG2 ILE 1 2HG2 ILE 1 1.032 -2.709 1.278
11 3HG2 ILE 1 3HG2 ILE 1 0.364 -3.727 0.004
12 1HD1 ILE 1 1HD1 ILE 1 0.877 -6.098 4.195
13 2HD1 ILE 1 2HD1 ILE 1 2.349 -6.213 3.228
14 3HD1 ILE 1 3HD1 ILE 1 2.355 -5.303 4.740
15 H ASP 2 H ASP 2 -0.912 -5.068 -0.043
16 HA ASP 2 HA ASP 2 -2.481 -4.550 -1.718
17 1HB ASP 2 1HB ASP 2 -3.831 -5.981 0.455
18 2HB ASP 2 2HB ASP 2 -4.934 -4.966 -0.475
19 H TYR 3 H TYR 3 -4.203 -3.559 1.243
20 HA TYR 3 HA TYR 3 -5.003 -1.056 0.027
21 1HB TYR 3 1HB TYR 3 -6.223 -0.772 2.057
22 2HB TYR 3 2HB TYR 3 -6.240 -2.499 1.719
23 HD1 TYR 3 HD1 TYR 3 -4.798 0.158 3.819
24 HD2 TYR 3 HD2 TYR 3 -5.005 -4.067 3.095
25 HE1 TYR 3 HE1 TYR 3 -3.757 -0.266 6.023
26 HE2 TYR 3 HE2 TYR 3 -3.959 -4.492 5.301
27 HH TYR 3 HH TYR 3 -3.903 -2.925 7.636
28 H TRP 4 H TRP 4 -2.721 -1.826 2.702
29 HA TRP 4 HA TRP 4 -1.768 0.483 3.697
30 1HB TRP 4 1HB TRP 4 -0.137 -1.621 2.266
31 2HB TRP 4 2HB TRP 4 0.588 -0.388 3.268
32 HD1 TRP 4 HD1 TRP 4 -2.117 -3.152 3.653
33 HE1 TRP 4 HE1 TRP 4 -1.895 -4.137 6.012
34 HE3 TRP 4 HE3 TRP 4 1.616 -0.223 5.466
35 HZ2 TRP 4 HZ2 TRP 4 -0.337 -3.743 8.364
36 HZ3 TRP 4 HZ3 TRP 4 2.469 -0.545 7.774
37 HH2 TRP 4 HH2 TRP 4 1.496 -2.305 9.228
38 H LEU 5 H LEU 5 -1.111 -0.564 0.379
39 HA LEU 5 HA LEU 5 0.505 1.502 -0.587
40 1HB LEU 5 1HB LEU 5 -0.672 -0.726 -1.534
41 2HB LEU 5 2HB LEU 5 -1.739 0.463 -2.269
42 HG LEU 5 HG LEU 5 -0.087 0.248 -3.901
43 1HD1 LEU 5 1HD1 LEU 5 -0.275 2.637 -2.985
44 2HD1 LEU 5 2HD1 LEU 5 1.254 2.326 -2.162
45 3HD1 LEU 5 3HD1 LEU 5 1.172 2.268 -3.923
46 1HD2 LEU 5 1HD2 LEU 5 1.347 -0.944 -1.835
47 2HD2 LEU 5 2HD2 LEU 5 1.892 -0.761 -3.502
48 3HD2 LEU 5 3HD2 LEU 5 2.340 0.440 -2.290
49 H ALA 6 H ALA 6 -3.087 1.404 -0.622
50 HA ALA 6 HA ALA 6 -3.209 4.232 -1.480
51 1HB ALA 6 1HB ALA 6 -4.660 2.039 -2.051
52 2HB ALA 6 2HB ALA 6 -5.606 2.642 -0.691
53 3HB ALA 6 3HB ALA 6 -5.354 3.659 -2.110
54 H HIS 7 H HIS 7 -2.907 2.698 1.502
55 HA HIS 7 HA HIS 7 -4.539 4.806 2.874
56 1HB HIS 7 1HB HIS 7 -3.601 2.114 3.910
57 2HB HIS 7 2HB HIS 7 -4.814 3.167 4.637
58 HD1 HIS 7 HD1 HIS 7 -6.985 1.925 4.325
59 HD2 HIS 7 HD2 HIS 7 -4.704 1.919 0.847
60 HE1 HIS 7 HE1 HIS 7 -8.389 0.824 2.518
61 HE2 HIS 7 HE2 HIS 7 -7.019 0.845 0.403
62 H LYS 8 H LYS 8 -3.076 3.774 5.390
63 HA LYS 8 HA LYS 8 -1.178 4.383 6.653
64 1HB LYS 8 1HB LYS 8 0.132 4.874 3.970
65 2HB LYS 8 2HB LYS 8 0.896 4.360 5.473
66 1HG LYS 8 1HG LYS 8 -0.314 2.218 5.369
67 2HG LYS 8 2HG LYS 8 -1.094 2.728 3.871
68 1HD LYS 8 1HD LYS 8 0.731 1.446 3.112
69 2HD LYS 8 2HD LYS 8 1.328 3.100 2.998
70 1HE LYS 8 1HE LYS 8 1.801 2.016 5.658
71 2HE LYS 8 2HE LYS 8 2.552 1.007 4.405
72 1HZ LYS 8 1HZ LYS 8 2.713 3.954 4.289
73 2HZ LYS 8 2HZ LYS 8 3.834 3.061 5.201
74 3HZ LYS 8 3HZ LYS 8 3.704 2.808 3.526
75 H ALA 9 H ALA 9 0.311 6.357 6.966
76 HA ALA 9 HA ALA 9 -1.036 8.754 7.193
77 1HB ALA 9 1HB ALA 9 1.255 8.178 8.020
78 2HB ALA 9 2HB ALA 9 1.868 8.401 6.382
79 3HB ALA 9 3HB ALA 9 1.192 9.770 7.265
80 H LEU 10 H LEU 10 0.311 7.377 4.256
81 HA LEU 10 HA LEU 10 0.564 9.543 2.529
82 1HB LEU 10 1HB LEU 10 0.878 7.055 2.114
83 2HB LEU 10 2HB LEU 10 -0.869 6.949 1.889
84 HG LEU 10 HG LEU 10 0.708 8.989 0.345
85 1HD1 LEU 10 1HD1 LEU 10 0.398 6.046 -0.314
86 2HD1 LEU 10 2HD1 LEU 10 0.882 7.270 -1.486
87 3HD1 LEU 10 3HD1 LEU 10 1.908 6.929 -0.092
88 1HD2 LEU 10 1HD2 LEU 10 -1.953 7.643 0.232
89 2HD2 LEU 10 2HD2 LEU 10 -1.531 9.323 -0.097
90 3HD2 LEU 10 3HD2 LEU 10 -1.204 8.079 -1.303
91 H ALA 11 H ALA 11 -2.472 7.884 3.441
92 HA ALA 11 HA ALA 11 -3.961 10.322 2.542
93 1HB ALA 11 1HB ALA 11 -3.832 8.079 1.058
94 2HB ALA 11 2HB ALA 11 -5.157 7.621 2.129
95 3HB ALA 11 3HB ALA 11 -5.289 9.069 1.131
96 1HN NH2 12 1HN NH2 13 -4.560 10.999 4.682
97 2HN NH2 12 2HN NH2 13 -5.450 10.029 5.753
Start of MODEL 14
1 1H ACE 0 1H ACE 14 -0.577 -9.171 2.681
2 2H ACE 0 2H ACE 14 -2.286 -9.413 3.045
3 3H ACE 0 3H ACE 14 -1.154 -9.031 4.342
4 H ILE 1 H ILE 1 0.277 -6.983 2.835
5 HA ILE 1 HA ILE 1 -1.008 -4.655 3.586
6 HB ILE 1 HB ILE 1 0.998 -5.450 1.558
7 1HG1 ILE 1 1HG1 ILE 1 2.213 -3.560 2.761
8 2HG1 ILE 1 2HG1 ILE 1 0.797 -3.446 3.810
9 1HG2 ILE 1 1HG2 ILE 1 -0.740 -3.093 1.178
10 2HG2 ILE 1 2HG2 ILE 1 0.981 -2.720 1.183
11 3HG2 ILE 1 3HG2 ILE 1 0.336 -3.888 0.032
12 1HD1 ILE 1 1HD1 ILE 1 2.396 -5.985 3.371
13 2HD1 ILE 1 2HD1 ILE 1 2.594 -4.909 4.756
14 3HD1 ILE 1 3HD1 ILE 1 1.068 -5.759 4.511
15 H ASP 2 H ASP 2 -0.866 -5.307 0.126
16 HA ASP 2 HA ASP 2 -2.486 -5.061 -1.572
17 1HB ASP 2 1HB ASP 2 -3.515 -6.842 -0.113
18 2HB ASP 2 2HB ASP 2 -4.384 -5.565 0.740
19 H TYR 3 H TYR 3 -4.235 -3.766 1.248
20 HA TYR 3 HA TYR 3 -5.052 -1.427 -0.252
21 1HB TYR 3 1HB TYR 3 -6.268 -0.901 1.775
22 2HB TYR 3 2HB TYR 3 -6.385 -2.630 1.482
23 HD1 TYR 3 HD1 TYR 3 -5.133 -4.235 2.865
24 HD2 TYR 3 HD2 TYR 3 -4.985 -0.009 3.622
25 HE1 TYR 3 HE1 TYR 3 -4.170 -4.669 5.108
26 HE2 TYR 3 HE2 TYR 3 -4.022 -0.443 5.864
27 HH TYR 3 HH TYR 3 -2.915 -2.098 7.096
28 H TRP 4 H TRP 4 -2.929 -1.762 2.639
29 HA TRP 4 HA TRP 4 -2.000 0.537 3.464
30 1HB TRP 4 1HB TRP 4 -0.329 -1.568 2.096
31 2HB TRP 4 2HB TRP 4 0.399 -0.242 2.981
32 HD1 TRP 4 HD1 TRP 4 -2.211 -3.037 3.631
33 HE1 TRP 4 HE1 TRP 4 -1.950 -3.810 6.067
34 HE3 TRP 4 HE3 TRP 4 1.434 0.156 5.169
35 HZ2 TRP 4 HZ2 TRP 4 -0.398 -3.164 8.369
36 HZ3 TRP 4 HZ3 TRP 4 2.297 0.064 7.493
37 HH2 TRP 4 HH2 TRP 4 1.384 -1.595 9.096
38 H LEU 5 H LEU 5 -0.993 -0.502 0.210
39 HA LEU 5 HA LEU 5 0.451 1.565 -0.798
40 1HB LEU 5 1HB LEU 5 -0.036 -0.173 -2.255
41 2HB LEU 5 2HB LEU 5 -1.743 -0.187 -1.828
42 HG LEU 5 HG LEU 5 -1.955 2.034 -3.040
43 1HD1 LEU 5 1HD1 LEU 5 0.921 1.392 -3.490
44 2HD1 LEU 5 2HD1 LEU 5 0.030 2.054 -4.860
45 3HD1 LEU 5 3HD1 LEU 5 0.129 2.962 -3.351
46 1HD2 LEU 5 1HD2 LEU 5 -2.042 -0.581 -3.945
47 2HD2 LEU 5 2HD2 LEU 5 -2.625 0.823 -4.838
48 3HD2 LEU 5 3HD2 LEU 5 -0.999 0.206 -5.130
49 H ALA 6 H ALA 6 -3.150 1.640 -0.719
50 HA ALA 6 HA ALA 6 -3.130 4.513 -1.430
51 1HB ALA 6 1HB ALA 6 -4.792 2.290 -1.819
52 2HB ALA 6 2HB ALA 6 -5.685 3.325 -0.706
53 3HB ALA 6 3HB ALA 6 -5.156 3.957 -2.265
54 H HIS 7 H HIS 7 -2.439 3.125 1.393
55 HA HIS 7 HA HIS 7 -4.100 5.054 2.987
56 1HB HIS 7 1HB HIS 7 -2.989 2.397 3.930
57 2HB HIS 7 2HB HIS 7 -4.243 3.371 4.692
58 HD1 HIS 7 HD1 HIS 7 -6.368 2.056 4.446
59 HD2 HIS 7 HD2 HIS 7 -4.139 2.034 0.932
60 HE1 HIS 7 HE1 HIS 7 -7.752 0.827 2.707
61 HE2 HIS 7 HE2 HIS 7 -6.412 0.836 0.566
62 H LYS 8 H LYS 8 -0.952 4.005 2.109
63 HA LYS 8 HA LYS 8 0.324 5.155 4.535
64 1HB LYS 8 1HB LYS 8 2.358 4.195 3.500
65 2HB LYS 8 2HB LYS 8 1.068 2.994 3.584
66 1HG LYS 8 1HG LYS 8 0.621 3.122 1.284
67 2HG LYS 8 2HG LYS 8 1.388 4.704 1.128
68 1HD LYS 8 1HD LYS 8 2.932 3.164 0.169
69 2HD LYS 8 2HD LYS 8 3.578 3.534 1.767
70 1HE LYS 8 1HE LYS 8 2.171 1.449 2.534
71 2HE LYS 8 2HE LYS 8 2.239 1.013 0.814
72 1HZ LYS 8 1HZ LYS 8 4.720 1.694 1.085
73 2HZ LYS 8 2HZ LYS 8 4.446 1.363 2.726
74 3HZ LYS 8 3HZ LYS 8 4.214 0.145 1.564
75 H ALA 9 H ALA 9 2.645 6.197 3.428
76 HA ALA 9 HA ALA 9 1.866 8.836 2.638
77 1HB ALA 9 1HB ALA 9 4.110 7.552 3.556
78 2HB ALA 9 2HB ALA 9 4.558 7.879 1.882
79 3HB ALA 9 3HB ALA 9 4.098 9.207 2.947
80 H LEU 10 H LEU 10 0.393 8.279 0.786
81 HA LEU 10 HA LEU 10 1.867 7.549 -1.718
82 1HB LEU 10 1HB LEU 10 0.028 6.083 -1.197
83 2HB LEU 10 2HB LEU 10 -1.038 7.447 -0.857
84 HG LEU 10 HG LEU 10 -0.061 7.888 -3.461
85 1HD1 LEU 10 1HD1 LEU 10 0.622 5.470 -3.411
86 2HD1 LEU 10 2HD1 LEU 10 -1.070 5.046 -3.145
87 3HD1 LEU 10 3HD1 LEU 10 -0.583 5.836 -4.646
88 1HD2 LEU 10 1HD2 LEU 10 -2.492 7.787 -2.064
89 2HD2 LEU 10 2HD2 LEU 10 -2.264 8.303 -3.735
90 3HD2 LEU 10 3HD2 LEU 10 -2.681 6.627 -3.378
91 H ALA 11 H ALA 11 -0.862 9.657 -0.712
92 HA ALA 11 HA ALA 11 -0.102 11.563 -2.882
93 1HB ALA 11 1HB ALA 11 -2.455 10.472 -2.398
94 2HB ALA 11 2HB ALA 11 -2.566 11.728 -1.165
95 3HB ALA 11 3HB ALA 11 -2.364 12.171 -2.860
96 1HN NH2 12 1HN NH2 13 1.718 11.777 -0.802
97 2HN NH2 12 2HN NH2 13 1.396 13.145 0.150
Start of MODEL 15
1 1H ACE 0 1H ACE 14 -2.129 -9.383 3.846
2 2H ACE 0 2H ACE 14 -0.422 -9.186 3.445
3 3H ACE 0 3H ACE 14 -1.599 -9.485 2.166
4 H ILE 1 H ILE 1 0.261 -7.190 2.474
5 HA ILE 1 HA ILE 1 -0.880 -4.836 3.416
6 HB ILE 1 HB ILE 1 0.974 -5.639 1.258
7 1HG1 ILE 1 1HG1 ILE 1 0.960 -3.659 3.545
8 2HG1 ILE 1 2HG1 ILE 1 1.826 -5.195 3.458
9 1HG2 ILE 1 1HG2 ILE 1 -0.719 -3.229 1.012
10 2HG2 ILE 1 2HG2 ILE 1 1.004 -2.901 0.907
11 3HG2 ILE 1 3HG2 ILE 1 0.258 -4.041 -0.208
12 1HD1 ILE 1 1HD1 ILE 1 2.334 -2.827 1.637
13 2HD1 ILE 1 2HD1 ILE 1 3.307 -3.232 3.051
14 3HD1 ILE 1 3HD1 ILE 1 3.248 -4.335 1.675
15 H ASP 2 H ASP 2 -0.980 -5.414 -0.061
16 HA ASP 2 HA ASP 2 -2.684 -5.055 -1.653
17 1HB ASP 2 1HB ASP 2 -3.693 -6.849 -0.224
18 2HB ASP 2 2HB ASP 2 -4.429 -5.592 0.771
19 H TYR 3 H TYR 3 -4.237 -3.797 1.287
20 HA TYR 3 HA TYR 3 -5.082 -1.388 -0.075
21 1HB TYR 3 1HB TYR 3 -6.177 -0.937 2.012
22 2HB TYR 3 2HB TYR 3 -6.269 -2.675 1.741
23 HD1 TYR 3 HD1 TYR 3 -4.638 0.004 3.675
24 HD2 TYR 3 HD2 TYR 3 -5.004 -4.237 3.103
25 HE1 TYR 3 HE1 TYR 3 -3.497 -0.384 5.840
26 HE2 TYR 3 HE2 TYR 3 -3.866 -4.626 5.273
27 HH TYR 3 HH TYR 3 -3.263 -3.601 7.236
28 H TRP 4 H TRP 4 -2.599 -2.018 2.431
29 HA TRP 4 HA TRP 4 -1.715 0.363 3.335
30 1HB TRP 4 1HB TRP 4 -0.099 -1.766 1.939
31 2HB TRP 4 2HB TRP 4 0.652 -0.445 2.807
32 HD1 TRP 4 HD1 TRP 4 -1.935 -3.247 3.516
33 HE1 TRP 4 HE1 TRP 4 -1.593 -4.033 5.936
34 HE3 TRP 4 HE3 TRP 4 1.703 -0.016 4.970
35 HZ2 TRP 4 HZ2 TRP 4 0.006 -3.377 8.199
36 HZ3 TRP 4 HZ3 TRP 4 2.631 -0.104 7.271
37 HH2 TRP 4 HH2 TRP 4 1.784 -1.783 8.890
38 H LEU 5 H LEU 5 -1.317 -0.690 -0.030
39 HA LEU 5 HA LEU 5 0.273 1.180 -1.235
40 1HB LEU 5 1HB LEU 5 -0.691 -0.253 -2.744
41 2HB LEU 5 2HB LEU 5 -2.217 -0.295 -1.869
42 HG LEU 5 HG LEU 5 -2.673 2.036 -2.772
43 1HD1 LEU 5 1HD1 LEU 5 -0.157 2.313 -3.355
44 2HD1 LEU 5 2HD1 LEU 5 -0.535 1.369 -4.795
45 3HD1 LEU 5 3HD1 LEU 5 -1.340 2.913 -4.516
46 1HD2 LEU 5 1HD2 LEU 5 -2.365 -0.382 -4.564
47 2HD2 LEU 5 2HD2 LEU 5 -3.828 0.207 -3.776
48 3HD2 LEU 5 3HD2 LEU 5 -3.132 1.105 -5.126
49 H ALA 6 H ALA 6 -3.209 1.748 -0.577
50 HA ALA 6 HA ALA 6 -2.819 4.668 -0.929
51 1HB ALA 6 1HB ALA 6 -5.218 2.889 -0.350
52 2HB ALA 6 2HB ALA 6 -5.317 4.626 -0.635
53 3HB ALA 6 3HB ALA 6 -4.767 3.552 -1.920
54 H HIS 7 H HIS 7 -5.199 4.611 1.230
55 HA HIS 7 HA HIS 7 -5.242 5.361 3.486
56 1HB HIS 7 1HB HIS 7 -3.435 2.968 3.871
57 2HB HIS 7 2HB HIS 7 -4.798 3.482 4.863
58 HD1 HIS 7 HD1 HIS 7 -6.930 2.223 4.420
59 HD2 HIS 7 HD2 HIS 7 -4.368 2.136 1.138
60 HE1 HIS 7 HE1 HIS 7 -8.032 0.742 2.676
61 HE2 HIS 7 HE2 HIS 7 -6.484 0.694 0.676
62 H LYS 8 H LYS 8 -2.456 4.105 4.811
63 HA LYS 8 HA LYS 8 -0.462 5.059 5.564
64 1HB LYS 8 1HB LYS 8 -0.834 6.323 2.833
65 2HB LYS 8 2HB LYS 8 0.638 6.495 3.786
66 1HG LYS 8 1HG LYS 8 -0.192 3.718 3.663
67 2HG LYS 8 2HG LYS 8 0.016 4.388 2.044
68 1HD LYS 8 1HD LYS 8 2.162 5.328 3.692
69 2HD LYS 8 2HD LYS 8 2.046 3.578 3.873
70 1HE LYS 8 1HE LYS 8 3.513 4.136 1.968
71 2HE LYS 8 2HE LYS 8 2.031 3.363 1.373
72 1HZ LYS 8 1HZ LYS 8 1.948 6.249 1.774
73 2HZ LYS 8 2HZ LYS 8 2.868 5.698 0.455
74 3HZ LYS 8 3HZ LYS 8 1.222 5.302 0.565
75 H ALA 9 H ALA 9 0.518 7.630 5.297
76 HA ALA 9 HA ALA 9 -0.597 9.153 7.297
77 1HB ALA 9 1HB ALA 9 1.188 9.499 5.082
78 2HB ALA 9 2HB ALA 9 0.176 10.938 5.203
79 3HB ALA 9 3HB ALA 9 1.133 10.416 6.588
80 H LEU 10 H LEU 10 -1.616 9.178 3.874
81 HA LEU 10 HA LEU 10 -3.506 10.194 2.858
82 1HB LEU 10 1HB LEU 10 -4.419 8.242 4.035
83 2HB LEU 10 2HB LEU 10 -4.564 9.184 5.520
84 HG LEU 10 HG LEU 10 -5.876 10.712 3.566
85 1HD1 LEU 10 1HD1 LEU 10 -6.221 7.762 3.162
86 2HD1 LEU 10 2HD1 LEU 10 -7.625 8.812 2.974
87 3HD1 LEU 10 3HD1 LEU 10 -6.199 9.059 1.967
88 1HD2 LEU 10 1HD2 LEU 10 -6.884 8.832 5.721
89 2HD2 LEU 10 2HD2 LEU 10 -6.592 10.565 5.871
90 3HD2 LEU 10 3HD2 LEU 10 -7.918 9.977 4.868
91 H ALA 11 H ALA 11 -2.699 12.424 3.018
92 HA ALA 11 HA ALA 11 -3.124 14.088 5.330
93 1HB ALA 11 1HB ALA 11 -2.786 14.675 2.371
94 2HB ALA 11 2HB ALA 11 -2.680 15.893 3.642
95 3HB ALA 11 3HB ALA 11 -1.500 14.583 3.574
96 1HN NH2 12 1HN NH2 13 -4.603 16.241 4.825
97 2HN NH2 12 2HN NH2 13 -6.200 15.882 4.376
Start of MODEL 16
1 1H ACE 0 1H ACE 14 -0.409 -9.120 2.643
2 2H ACE 0 2H ACE 14 -2.141 -9.441 2.732
3 3H ACE 0 3H ACE 14 -1.232 -9.101 4.203
4 H ILE 1 H ILE 1 0.316 -6.947 2.776
5 HA ILE 1 HA ILE 1 -1.053 -4.678 3.578
6 HB ILE 1 HB ILE 1 1.049 -5.359 1.617
7 1HG1 ILE 1 1HG1 ILE 1 2.133 -3.426 2.883
8 2HG1 ILE 1 2HG1 ILE 1 0.675 -3.395 3.880
9 1HG2 ILE 1 1HG2 ILE 1 -0.744 -3.046 1.187
10 2HG2 ILE 1 2HG2 ILE 1 0.968 -2.638 1.247
11 3HG2 ILE 1 3HG2 ILE 1 0.383 -3.814 0.072
12 1HD1 ILE 1 1HD1 ILE 1 1.990 -6.040 3.470
13 2HD1 ILE 1 2HD1 ILE 1 2.800 -4.891 4.534
14 3HD1 ILE 1 3HD1 ILE 1 1.152 -5.408 4.887
15 H ASP 2 H ASP 2 -0.794 -5.256 0.108
16 HA ASP 2 HA ASP 2 -2.364 -4.996 -1.635
17 1HB ASP 2 1HB ASP 2 -3.658 -6.267 0.653
18 2HB ASP 2 2HB ASP 2 -4.809 -5.352 -0.322
19 H TYR 3 H TYR 3 -4.251 -3.803 1.137
20 HA TYR 3 HA TYR 3 -5.035 -1.435 -0.336
21 1HB TYR 3 1HB TYR 3 -6.345 -0.983 1.655
22 2HB TYR 3 2HB TYR 3 -6.432 -2.701 1.294
23 HD1 TYR 3 HD1 TYR 3 -5.255 -4.347 2.681
24 HD2 TYR 3 HD2 TYR 3 -5.124 -0.150 3.577
25 HE1 TYR 3 HE1 TYR 3 -4.391 -4.856 4.950
26 HE2 TYR 3 HE2 TYR 3 -4.263 -0.659 5.843
27 HH TYR 3 HH TYR 3 -4.166 -3.916 7.078
28 H TRP 4 H TRP 4 -3.043 -1.821 2.647
29 HA TRP 4 HA TRP 4 -2.187 0.474 3.568
30 1HB TRP 4 1HB TRP 4 -0.432 -1.582 2.231
31 2HB TRP 4 2HB TRP 4 0.242 -0.264 3.172
32 HD1 TRP 4 HD1 TRP 4 -2.330 -3.122 3.635
33 HE1 TRP 4 HE1 TRP 4 -2.175 -3.936 6.069
34 HE3 TRP 4 HE3 TRP 4 1.129 0.148 5.428
35 HZ2 TRP 4 HZ2 TRP 4 -0.772 -3.288 8.460
36 HZ3 TRP 4 HZ3 TRP 4 1.867 0.036 7.794
37 HH2 TRP 4 HH2 TRP 4 0.919 -1.681 9.314
38 H LEU 5 H LEU 5 -1.006 -0.490 0.357
39 HA LEU 5 HA LEU 5 0.465 1.604 -0.542
40 1HB LEU 5 1HB LEU 5 0.011 -0.203 -1.971
41 2HB LEU 5 2HB LEU 5 -1.731 -0.050 -1.762
42 HG LEU 5 HG LEU 5 -1.606 2.147 -2.986
43 1HD1 LEU 5 1HD1 LEU 5 1.254 1.390 -2.916
44 2HD1 LEU 5 2HD1 LEU 5 0.675 1.956 -4.482
45 3HD1 LEU 5 3HD1 LEU 5 0.517 2.986 -3.059
46 1HD2 LEU 5 1HD2 LEU 5 -2.027 -0.258 -3.961
47 2HD2 LEU 5 2HD2 LEU 5 -1.761 1.085 -5.072
48 3HD2 LEU 5 3HD2 LEU 5 -0.445 -0.032 -4.707
49 H ALA 6 H ALA 6 -3.136 1.643 -0.578
50 HA ALA 6 HA ALA 6 -3.125 4.513 -1.304
51 1HB ALA 6 1HB ALA 6 -5.019 2.227 -1.189
52 2HB ALA 6 2HB ALA 6 -5.720 3.830 -0.963
53 3HB ALA 6 3HB ALA 6 -4.821 3.460 -2.434
54 H HIS 7 H HIS 7 -2.531 3.119 1.554
55 HA HIS 7 HA HIS 7 -4.220 5.078 3.080
56 1HB HIS 7 1HB HIS 7 -3.186 2.433 4.126
57 2HB HIS 7 2HB HIS 7 -4.498 3.416 4.768
58 HD1 HIS 7 HD1 HIS 7 -6.557 2.011 4.438
59 HD2 HIS 7 HD2 HIS 7 -4.149 2.020 1.044
60 HE1 HIS 7 HE1 HIS 7 -7.808 0.713 2.648
61 HE2 HIS 7 HE2 HIS 7 -6.360 0.744 0.577
62 H LYS 8 H LYS 8 -2.717 4.137 5.520
63 HA LYS 8 HA LYS 8 -0.933 5.071 6.767
64 1HB LYS 8 1HB LYS 8 0.537 4.102 4.299
65 2HB LYS 8 2HB LYS 8 1.150 4.158 5.952
66 1HG LYS 8 1HG LYS 8 -1.307 2.548 5.264
67 2HG LYS 8 2HG LYS 8 0.309 1.875 5.055
68 1HD LYS 8 1HD LYS 8 -0.280 1.217 7.242
69 2HD LYS 8 2HD LYS 8 0.721 2.647 7.496
70 1HE LYS 8 1HE LYS 8 -1.000 3.622 8.597
71 2HE LYS 8 2HE LYS 8 -1.975 3.534 7.117
72 1HZ LYS 8 1HZ LYS 8 -2.330 1.128 7.681
73 2HZ LYS 8 2HZ LYS 8 -1.669 1.456 9.211
74 3HZ LYS 8 3HZ LYS 8 -3.099 2.229 8.717
75 H ALA 9 H ALA 9 1.533 5.939 5.220
76 HA ALA 9 HA ALA 9 1.197 8.736 5.267
77 1HB ALA 9 1HB ALA 9 3.042 6.920 3.687
78 2HB ALA 9 2HB ALA 9 3.264 8.666 3.796
79 3HB ALA 9 3HB ALA 9 3.367 7.670 5.249
80 H LEU 10 H LEU 10 0.314 10.185 3.820
81 HA LEU 10 HA LEU 10 -0.014 9.500 0.977
82 1HB LEU 10 1HB LEU 10 -1.897 8.329 1.920
83 2HB LEU 10 2HB LEU 10 -2.314 9.706 2.939
84 HG LEU 10 HG LEU 10 -2.239 10.713 0.308
85 1HD1 LEU 10 1HD1 LEU 10 -2.843 7.901 0.304
86 2HD1 LEU 10 2HD1 LEU 10 -4.296 8.803 -0.124
87 3HD1 LEU 10 3HD1 LEU 10 -2.816 9.021 -1.058
88 1HD2 LEU 10 1HD2 LEU 10 -4.057 10.431 2.540
89 2HD2 LEU 10 2HD2 LEU 10 -4.017 11.682 1.299
90 3HD2 LEU 10 3HD2 LEU 10 -4.924 10.196 1.022
91 H ALA 11 H ALA 11 -1.450 11.687 3.440
92 HA ALA 11 HA ALA 11 -0.537 13.998 1.756
93 1HB ALA 11 1HB ALA 11 -3.112 13.125 2.066
94 2HB ALA 11 2HB ALA 11 -2.992 14.292 3.384
95 3HB ALA 11 3HB ALA 11 -2.678 14.800 1.725
96 1HN NH2 12 1HN NH2 13 -1.197 16.078 3.482
97 2HN NH2 12 2HN NH2 13 -0.376 15.917 4.959
Start of MODEL 17
1 1H ACE 0 1H ACE 14 -0.199 -9.166 3.080
2 2H ACE 0 2H ACE 14 -1.602 -9.512 2.070
3 3H ACE 0 3H ACE 14 -1.783 -9.394 3.821
4 H ILE 1 H ILE 1 0.385 -7.096 2.524
5 HA ILE 1 HA ILE 1 -0.901 -4.823 3.439
6 HB ILE 1 HB ILE 1 1.072 -5.497 1.343
7 1HG1 ILE 1 1HG1 ILE 1 0.854 -3.572 3.667
8 2HG1 ILE 1 2HG1 ILE 1 1.822 -5.045 3.570
9 1HG2 ILE 1 1HG2 ILE 1 -0.725 -3.161 1.058
10 2HG2 ILE 1 2HG2 ILE 1 0.984 -2.758 1.015
11 3HG2 ILE 1 3HG2 ILE 1 0.327 -3.918 -0.134
12 1HD1 ILE 1 1HD1 ILE 1 2.692 -3.555 1.394
13 2HD1 ILE 1 2HD1 ILE 1 2.452 -2.344 2.654
14 3HD1 ILE 1 3HD1 ILE 1 3.528 -3.711 2.939
15 H ASP 2 H ASP 2 -0.861 -5.337 -0.053
16 HA ASP 2 HA ASP 2 -2.525 -5.015 -1.694
17 1HB ASP 2 1HB ASP 2 -3.500 -6.874 -0.310
18 2HB ASP 2 2HB ASP 2 -4.341 -5.657 0.650
19 H TYR 3 H TYR 3 -4.235 -3.872 1.212
20 HA TYR 3 HA TYR 3 -5.110 -1.479 -0.162
21 1HB TYR 3 1HB TYR 3 -6.263 -1.046 1.922
22 2HB TYR 3 2HB TYR 3 -6.379 -2.767 1.559
23 HD1 TYR 3 HD1 TYR 3 -5.102 -4.421 2.841
24 HD2 TYR 3 HD2 TYR 3 -4.880 -0.227 3.745
25 HE1 TYR 3 HE1 TYR 3 -4.071 -4.946 5.035
26 HE2 TYR 3 HE2 TYR 3 -3.854 -0.753 5.939
27 HH TYR 3 HH TYR 3 -3.774 -2.636 7.516
28 H TRP 4 H TRP 4 -2.742 -2.036 2.475
29 HA TRP 4 HA TRP 4 -1.945 0.370 3.392
30 1HB TRP 4 1HB TRP 4 -0.211 -1.716 2.070
31 2HB TRP 4 2HB TRP 4 0.457 -0.382 2.986
32 HD1 TRP 4 HD1 TRP 4 -2.061 -3.282 3.536
33 HE1 TRP 4 HE1 TRP 4 -1.797 -4.090 5.960
34 HE3 TRP 4 HE3 TRP 4 1.375 0.070 5.203
35 HZ2 TRP 4 HZ2 TRP 4 -0.336 -3.405 8.301
36 HZ3 TRP 4 HZ3 TRP 4 2.197 -0.016 7.545
37 HH2 TRP 4 HH2 TRP 4 1.342 -1.753 9.099
38 H LEU 5 H LEU 5 -1.361 -0.725 0.073
39 HA LEU 5 HA LEU 5 0.237 1.112 -1.133
40 1HB LEU 5 1HB LEU 5 -0.889 -0.576 -2.384
41 2HB LEU 5 2HB LEU 5 -2.476 0.014 -1.898
42 HG LEU 5 HG LEU 5 -2.244 1.983 -3.263
43 1HD1 LEU 5 1HD1 LEU 5 0.621 1.084 -3.396
44 2HD1 LEU 5 2HD1 LEU 5 -0.046 2.052 -4.711
45 3HD1 LEU 5 3HD1 LEU 5 -0.024 2.692 -3.067
46 1HD2 LEU 5 1HD2 LEU 5 -1.559 -0.670 -4.478
47 2HD2 LEU 5 2HD2 LEU 5 -3.012 0.309 -4.680
48 3HD2 LEU 5 3HD2 LEU 5 -1.523 0.757 -5.514
49 H ALA 6 H ALA 6 -3.225 1.726 -0.443
50 HA ALA 6 HA ALA 6 -2.848 4.626 -0.944
51 1HB ALA 6 1HB ALA 6 -4.828 3.045 -1.628
52 2HB ALA 6 2HB ALA 6 -5.348 3.252 0.044
53 3HB ALA 6 3HB ALA 6 -5.209 4.654 -1.016
54 H HIS 7 H HIS 7 -5.167 4.632 1.298
55 HA HIS 7 HA HIS 7 -5.129 5.555 3.493
56 1HB HIS 7 1HB HIS 7 -3.414 3.161 4.105
57 2HB HIS 7 2HB HIS 7 -4.862 3.728 4.933
58 HD1 HIS 7 HD1 HIS 7 -6.940 2.416 4.401
59 HD2 HIS 7 HD2 HIS 7 -4.088 2.103 1.382
60 HE1 HIS 7 HE1 HIS 7 -7.863 0.770 2.700
61 HE2 HIS 7 HE2 HIS 7 -6.139 0.585 0.856
62 H LYS 8 H LYS 8 -2.570 4.393 5.075
63 HA LYS 8 HA LYS 8 -0.504 5.275 5.762
64 1HB LYS 8 1HB LYS 8 -0.748 5.645 2.827
65 2HB LYS 8 2HB LYS 8 0.502 6.603 3.617
66 1HG LYS 8 1HG LYS 8 0.308 3.737 4.400
67 2HG LYS 8 2HG LYS 8 0.944 4.086 2.791
68 1HD LYS 8 1HD LYS 8 2.562 5.688 3.832
69 2HD LYS 8 2HD LYS 8 1.986 5.178 5.420
70 1HE LYS 8 1HE LYS 8 2.772 2.929 5.080
71 2HE LYS 8 2HE LYS 8 3.100 3.241 3.364
72 1HZ LYS 8 1HZ LYS 8 4.306 4.986 5.398
73 2HZ LYS 8 2HZ LYS 8 5.008 3.466 5.105
74 3HZ LYS 8 3HZ LYS 8 4.870 4.598 3.846
75 H ALA 9 H ALA 9 0.601 7.424 6.150
76 HA ALA 9 HA ALA 9 -1.254 9.435 7.007
77 1HB ALA 9 1HB ALA 9 1.509 8.791 7.186
78 2HB ALA 9 2HB ALA 9 1.410 10.452 6.600
79 3HB ALA 9 3HB ALA 9 0.629 10.003 8.117
80 H LEU 10 H LEU 10 -2.329 9.454 4.696
81 HA LEU 10 HA LEU 10 -0.894 11.316 2.853
82 1HB LEU 10 1HB LEU 10 -2.000 8.987 2.296
83 2HB LEU 10 2HB LEU 10 -3.495 9.923 2.282
84 HG LEU 10 HG LEU 10 -1.577 11.427 0.828
85 1HD1 LEU 10 1HD1 LEU 10 -1.313 8.497 0.507
86 2HD1 LEU 10 2HD1 LEU 10 -1.488 9.401 -0.998
87 3HD1 LEU 10 3HD1 LEU 10 -0.170 9.781 0.111
88 1HD2 LEU 10 1HD2 LEU 10 -4.063 11.303 0.517
89 2HD2 LEU 10 2HD2 LEU 10 -3.169 11.113 -0.992
90 3HD2 LEU 10 3HD2 LEU 10 -3.856 9.701 -0.190
91 H ALA 11 H ALA 11 -2.845 11.645 5.433
92 HA ALA 11 HA ALA 11 -3.985 14.184 4.438
93 1HB ALA 11 1HB ALA 11 -5.503 11.678 5.025
94 2HB ALA 11 2HB ALA 11 -6.236 13.206 5.512
95 3HB ALA 11 3HB ALA 11 -5.826 12.924 3.820
96 1HN NH2 12 1HN NH2 13 -3.851 15.673 6.150
97 2HN NH2 12 2HN NH2 13 -3.732 15.262 7.792
Start of MODEL 18
1 1H ACE 0 1H ACE 14 -1.993 -9.433 2.455
2 2H ACE 0 2H ACE 14 -1.806 -9.184 4.190
3 3H ACE 0 3H ACE 14 -0.401 -9.091 3.129
4 H ILE 1 H ILE 1 0.234 -7.026 2.739
5 HA ILE 1 HA ILE 1 -1.033 -4.699 3.547
6 HB ILE 1 HB ILE 1 0.972 -5.468 1.505
7 1HG1 ILE 1 1HG1 ILE 1 2.204 -3.623 2.763
8 2HG1 ILE 1 2HG1 ILE 1 0.790 -3.529 3.816
9 1HG2 ILE 1 1HG2 ILE 1 -0.742 -3.087 1.184
10 2HG2 ILE 1 2HG2 ILE 1 0.981 -2.725 1.214
11 3HG2 ILE 1 3HG2 ILE 1 0.338 -3.855 0.023
12 1HD1 ILE 1 1HD1 ILE 1 1.979 -6.224 3.309
13 2HD1 ILE 1 2HD1 ILE 1 2.834 -5.134 4.399
14 3HD1 ILE 1 3HD1 ILE 1 1.171 -5.607 4.750
15 H ASP 2 H ASP 2 -0.876 -5.267 0.074
16 HA ASP 2 HA ASP 2 -2.488 -4.975 -1.624
17 1HB ASP 2 1HB ASP 2 -3.535 -6.605 0.294
18 2HB ASP 2 2HB ASP 2 -4.716 -5.295 0.309
19 H TYR 3 H TYR 3 -4.234 -3.735 1.224
20 HA TYR 3 HA TYR 3 -5.034 -1.353 -0.217
21 1HB TYR 3 1HB TYR 3 -6.258 -0.879 1.810
22 2HB TYR 3 2HB TYR 3 -6.366 -2.605 1.494
23 HD1 TYR 3 HD1 TYR 3 -5.079 -4.219 2.846
24 HD2 TYR 3 HD2 TYR 3 -5.011 -0.008 3.680
25 HE1 TYR 3 HE1 TYR 3 -4.110 -4.675 5.083
26 HE2 TYR 3 HE2 TYR 3 -4.045 -0.463 5.916
27 HH TYR 3 HH TYR 3 -4.100 -3.408 7.368
28 H TRP 4 H TRP 4 -2.917 -1.775 2.669
29 HA TRP 4 HA TRP 4 -1.974 0.497 3.552
30 1HB TRP 4 1HB TRP 4 -0.316 -1.582 2.130
31 2HB TRP 4 2HB TRP 4 0.420 -0.281 3.044
32 HD1 TRP 4 HD1 TRP 4 -2.211 -3.069 3.638
33 HE1 TRP 4 HE1 TRP 4 -1.947 -3.903 6.052
34 HE3 TRP 4 HE3 TRP 4 1.477 0.046 5.233
35 HZ2 TRP 4 HZ2 TRP 4 -0.374 -3.331 8.362
36 HZ3 TRP 4 HZ3 TRP 4 2.353 -0.113 7.549
37 HH2 TRP 4 HH2 TRP 4 1.430 -1.801 9.116
38 H LEU 5 H LEU 5 -0.922 -0.470 0.292
39 HA LEU 5 HA LEU 5 0.502 1.636 -0.660
40 1HB LEU 5 1HB LEU 5 0.056 -0.117 -2.128
41 2HB LEU 5 2HB LEU 5 -1.667 -0.108 -1.772
42 HG LEU 5 HG LEU 5 -1.798 2.125 -2.966
43 1HD1 LEU 5 1HD1 LEU 5 1.063 1.349 -3.546
44 2HD1 LEU 5 2HD1 LEU 5 0.158 2.398 -4.638
45 3HD1 LEU 5 3HD1 LEU 5 0.444 2.897 -2.970
46 1HD2 LEU 5 1HD2 LEU 5 -1.002 -0.452 -4.318
47 2HD2 LEU 5 2HD2 LEU 5 -2.608 0.266 -4.176
48 3HD2 LEU 5 3HD2 LEU 5 -1.418 0.974 -5.269
49 H ALA 6 H ALA 6 -3.098 1.633 -0.686
50 HA ALA 6 HA ALA 6 -3.117 4.523 -1.325
51 1HB ALA 6 1HB ALA 6 -5.286 2.448 -0.878
52 2HB ALA 6 2HB ALA 6 -5.568 4.086 -1.467
53 3HB ALA 6 3HB ALA 6 -4.635 2.949 -2.439
54 H HIS 7 H HIS 7 -2.597 2.962 1.495
55 HA HIS 7 HA HIS 7 -4.287 4.881 3.068
56 1HB HIS 7 1HB HIS 7 -3.262 2.160 3.932
57 2HB HIS 7 2HB HIS 7 -4.505 3.133 4.715
58 HD1 HIS 7 HD1 HIS 7 -6.668 1.915 4.343
59 HD2 HIS 7 HD2 HIS 7 -4.340 1.983 0.896
60 HE1 HIS 7 HE1 HIS 7 -8.039 0.818 2.509
61 HE2 HIS 7 HE2 HIS 7 -6.638 0.883 0.409
62 H LYS 8 H LYS 8 -2.277 3.200 5.128
63 HA LYS 8 HA LYS 8 -0.258 3.722 6.216
64 1HB LYS 8 1HB LYS 8 0.359 5.416 3.790
65 2HB LYS 8 2HB LYS 8 1.484 4.527 4.814
66 1HG LYS 8 1HG LYS 8 -0.340 2.606 3.849
67 2HG LYS 8 2HG LYS 8 0.068 3.616 2.461
68 1HD LYS 8 1HD LYS 8 2.441 3.070 4.017
69 2HD LYS 8 2HD LYS 8 1.639 1.560 3.587
70 1HE LYS 8 1HE LYS 8 1.987 1.862 1.323
71 2HE LYS 8 2HE LYS 8 1.897 3.631 1.443
72 1HZ LYS 8 1HZ LYS 8 3.994 3.242 2.953
73 2HZ LYS 8 2HZ LYS 8 4.152 1.843 2.006
74 3HZ LYS 8 3HZ LYS 8 4.144 3.372 1.265
75 H ALA 9 H ALA 9 1.045 6.381 5.644
76 HA ALA 9 HA ALA 9 -0.090 7.937 7.723
77 1HB ALA 9 1HB ALA 9 1.935 8.139 5.634
78 2HB ALA 9 2HB ALA 9 1.167 9.696 5.944
79 3HB ALA 9 3HB ALA 9 1.946 8.819 7.261
80 H LEU 10 H LEU 10 -0.918 7.725 4.312
81 HA LEU 10 HA LEU 10 -2.531 10.163 4.278
82 1HB LEU 10 1HB LEU 10 -2.274 7.764 2.437
83 2HB LEU 10 2HB LEU 10 -3.165 9.233 2.035
84 HG LEU 10 HG LEU 10 -0.575 9.990 2.990
85 1HD1 LEU 10 1HD1 LEU 10 -0.613 7.498 1.493
86 2HD1 LEU 10 2HD1 LEU 10 0.270 8.750 0.619
87 3HD1 LEU 10 3HD1 LEU 10 0.748 8.316 2.260
88 1HD2 LEU 10 1HD2 LEU 10 -2.373 10.406 0.729
89 2HD2 LEU 10 2HD2 LEU 10 -1.216 11.522 1.455
90 3HD2 LEU 10 3HD2 LEU 10 -0.683 10.379 0.223
91 H ALA 11 H ALA 11 -3.045 6.793 5.065
92 HA ALA 11 HA ALA 11 -4.960 5.696 5.918
93 1HB ALA 11 1HB ALA 11 -4.959 8.366 6.777
94 2HB ALA 11 2HB ALA 11 -6.598 8.091 6.185
95 3HB ALA 11 3HB ALA 11 -5.931 7.055 7.447
96 1HN NH2 12 1HN NH2 13 -5.953 4.569 4.187
97 2HN NH2 12 2HN NH2 13 -7.024 5.272 3.073
Start of MODEL 19
1 1H ACE 0 1H ACE 14 -0.421 -9.187 3.295
2 2H ACE 0 2H ACE 14 -2.040 -9.555 2.698
3 3H ACE 0 3H ACE 14 -1.793 -9.180 4.403
4 H ILE 1 H ILE 1 0.244 -7.139 2.880
5 HA ILE 1 HA ILE 1 -0.957 -4.732 3.482
6 HB ILE 1 HB ILE 1 0.793 -5.624 1.205
7 1HG1 ILE 1 1HG1 ILE 1 1.575 -5.559 3.626
8 2HG1 ILE 1 2HG1 ILE 1 2.550 -4.619 2.492
9 1HG2 ILE 1 1HG2 ILE 1 -0.720 -3.183 1.314
10 2HG2 ILE 1 2HG2 ILE 1 0.988 -2.801 1.521
11 3HG2 ILE 1 3HG2 ILE 1 0.450 -3.694 0.098
12 1HD1 ILE 1 1HD1 ILE 1 1.080 -2.616 3.138
13 2HD1 ILE 1 2HD1 ILE 1 0.502 -3.612 4.473
14 3HD1 ILE 1 3HD1 ILE 1 2.210 -3.189 4.364
15 H ASP 2 H ASP 2 -0.787 -5.271 0.042
16 HA ASP 2 HA ASP 2 -2.392 -5.065 -1.669
17 1HB ASP 2 1HB ASP 2 -3.390 -6.802 0.095
18 2HB ASP 2 2HB ASP 2 -4.560 -5.508 0.346
19 H TYR 3 H TYR 3 -4.211 -3.875 1.162
20 HA TYR 3 HA TYR 3 -5.033 -1.528 -0.321
21 1HB TYR 3 1HB TYR 3 -6.261 -0.995 1.738
22 2HB TYR 3 2HB TYR 3 -6.466 -2.689 1.311
23 HD1 TYR 3 HD1 TYR 3 -5.295 -4.460 2.578
24 HD2 TYR 3 HD2 TYR 3 -5.043 -0.324 3.709
25 HE1 TYR 3 HE1 TYR 3 -4.423 -5.120 4.802
26 HE2 TYR 3 HE2 TYR 3 -4.170 -0.985 5.931
27 HH TYR 3 HH TYR 3 -4.126 -4.322 6.965
28 H TRP 4 H TRP 4 -3.042 -1.829 2.657
29 HA TRP 4 HA TRP 4 -2.154 0.455 3.522
30 1HB TRP 4 1HB TRP 4 -0.403 -1.591 2.161
31 2HB TRP 4 2HB TRP 4 0.258 -0.285 3.126
32 HD1 TRP 4 HD1 TRP 4 -2.287 -3.182 3.538
33 HE1 TRP 4 HE1 TRP 4 -2.130 -4.028 5.960
34 HE3 TRP 4 HE3 TRP 4 1.120 0.111 5.398
35 HZ2 TRP 4 HZ2 TRP 4 -0.748 -3.399 8.367
36 HZ3 TRP 4 HZ3 TRP 4 1.848 -0.029 7.767
37 HH2 TRP 4 HH2 TRP 4 0.917 -1.782 9.254
38 H LEU 5 H LEU 5 -0.951 -0.517 0.315
39 HA LEU 5 HA LEU 5 0.468 1.602 -0.600
40 1HB LEU 5 1HB LEU 5 0.095 -0.165 -2.071
41 2HB LEU 5 2HB LEU 5 -1.642 -0.170 -1.783
42 HG LEU 5 HG LEU 5 -1.749 2.052 -2.997
43 1HD1 LEU 5 1HD1 LEU 5 0.689 2.568 -2.712
44 2HD1 LEU 5 2HD1 LEU 5 1.056 1.267 -3.845
45 3HD1 LEU 5 3HD1 LEU 5 0.151 2.679 -4.388
46 1HD2 LEU 5 1HD2 LEU 5 -2.336 -0.116 -4.053
47 2HD2 LEU 5 2HD2 LEU 5 -1.610 0.993 -5.216
48 3HD2 LEU 5 3HD2 LEU 5 -0.653 -0.325 -4.538
49 H ALA 6 H ALA 6 -3.125 1.584 -0.507
50 HA ALA 6 HA ALA 6 -3.201 4.410 -1.376
51 1HB ALA 6 1HB ALA 6 -4.744 2.297 -1.905
52 2HB ALA 6 2HB ALA 6 -5.596 2.873 -0.472
53 3HB ALA 6 3HB ALA 6 -5.407 3.931 -1.870
54 H HIS 7 H HIS 7 -2.215 3.475 1.450
55 HA HIS 7 HA HIS 7 -3.978 5.379 2.959
56 1HB HIS 7 1HB HIS 7 -2.752 2.926 4.218
57 2HB HIS 7 2HB HIS 7 -4.141 3.862 4.763
58 HD1 HIS 7 HD1 HIS 7 -6.223 2.498 4.452
59 HD2 HIS 7 HD2 HIS 7 -3.523 1.928 1.340
60 HE1 HIS 7 HE1 HIS 7 -7.327 0.893 2.819
61 HE2 HIS 7 HE2 HIS 7 -5.694 0.558 0.915
62 H LYS 8 H LYS 8 -0.772 3.995 2.468
63 HA LYS 8 HA LYS 8 0.657 5.126 4.619
64 1HB LYS 8 1HB LYS 8 1.377 4.648 1.711
65 2HB LYS 8 2HB LYS 8 2.564 5.013 2.965
66 1HG LYS 8 1HG LYS 8 1.662 3.030 4.258
67 2HG LYS 8 2HG LYS 8 0.721 2.615 2.825
68 1HD LYS 8 1HD LYS 8 2.868 1.381 2.886
69 2HD LYS 8 2HD LYS 8 2.783 2.462 1.494
70 1HE LYS 8 1HE LYS 8 4.239 4.057 2.509
71 2HE LYS 8 2HE LYS 8 4.074 3.300 4.105
72 1HZ LYS 8 1HZ LYS 8 4.976 1.643 1.863
73 2HZ LYS 8 2HZ LYS 8 6.094 2.720 2.553
74 3HZ LYS 8 3HZ LYS 8 5.363 1.530 3.514
75 H ALA 9 H ALA 9 2.556 6.857 3.530
76 HA ALA 9 HA ALA 9 1.231 9.411 3.693
77 1HB ALA 9 1HB ALA 9 3.866 8.284 3.664
78 2HB ALA 9 2HB ALA 9 3.820 9.608 2.500
79 3HB ALA 9 3HB ALA 9 3.380 9.897 4.184
80 H LEU 10 H LEU 10 -0.249 8.396 1.733
81 HA LEU 10 HA LEU 10 0.934 9.254 -0.876
82 1HB LEU 10 1HB LEU 10 -0.610 7.056 0.023
83 2HB LEU 10 2HB LEU 10 -1.672 8.011 -1.013
84 HG LEU 10 HG LEU 10 -0.381 6.324 -2.305
85 1HD1 LEU 10 1HD1 LEU 10 -0.856 8.949 -2.940
86 2HD1 LEU 10 2HD1 LEU 10 0.882 8.829 -3.219
87 3HD1 LEU 10 3HD1 LEU 10 -0.225 7.751 -4.070
88 1HD2 LEU 10 1HD2 LEU 10 1.672 6.946 -0.603
89 2HD2 LEU 10 2HD2 LEU 10 1.885 6.110 -2.141
90 3HD2 LEU 10 3HD2 LEU 10 2.137 7.853 -2.043
91 H ALA 11 H ALA 11 -0.771 10.632 1.559
92 HA ALA 11 HA ALA 11 -1.677 12.886 0.097
93 1HB ALA 11 1HB ALA 11 -3.235 10.541 -0.279
94 2HB ALA 11 2HB ALA 11 -4.196 11.629 0.721
95 3HB ALA 11 3HB ALA 11 -3.600 12.170 -0.849
96 1HN NH2 12 1HN NH2 13 -0.993 13.974 2.070
97 2HN NH2 12 2HN NH2 13 -1.872 13.865 3.517
Start of MODEL 20
1 1H ACE 0 1H ACE 14 -2.293 -9.483 3.056
2 2H ACE 0 2H ACE 14 -0.946 -9.104 4.130
3 3H ACE 0 3H ACE 14 -0.674 -9.257 2.394
4 H ILE 1 H ILE 1 0.282 -7.011 2.803
5 HA ILE 1 HA ILE 1 -1.089 -4.737 3.579
6 HB ILE 1 HB ILE 1 1.028 -5.419 1.624
7 1HG1 ILE 1 1HG1 ILE 1 2.131 -3.532 2.935
8 2HG1 ILE 1 2HG1 ILE 1 0.666 -3.485 3.919
9 1HG2 ILE 1 1HG2 ILE 1 -0.752 -3.094 1.231
10 2HG2 ILE 1 2HG2 ILE 1 0.959 -2.684 1.320
11 3HG2 ILE 1 3HG2 ILE 1 0.390 -3.834 0.112
12 1HD1 ILE 1 1HD1 ILE 1 1.836 -6.175 3.509
13 2HD1 ILE 1 2HD1 ILE 1 2.798 -5.070 4.491
14 3HD1 ILE 1 3HD1 ILE 1 1.144 -5.456 4.964
15 H ASP 2 H ASP 2 -0.784 -5.279 0.110
16 HA ASP 2 HA ASP 2 -2.338 -5.022 -1.647
17 1HB ASP 2 1HB ASP 2 -3.730 -6.216 0.665
18 2HB ASP 2 2HB ASP 2 -4.803 -5.425 -0.490
19 H TYR 3 H TYR 3 -4.233 -3.834 1.129
20 HA TYR 3 HA TYR 3 -5.021 -1.470 -0.351
21 1HB TYR 3 1HB TYR 3 -6.320 -0.997 1.647
22 2HB TYR 3 2HB TYR 3 -6.433 -2.712 1.274
23 HD1 TYR 3 HD1 TYR 3 -5.299 -4.385 2.661
24 HD2 TYR 3 HD2 TYR 3 -5.075 -0.195 3.573
25 HE1 TYR 3 HE1 TYR 3 -4.448 -4.921 4.928
26 HE2 TYR 3 HE2 TYR 3 -4.223 -0.730 5.836
27 HH TYR 3 HH TYR 3 -3.315 -2.399 7.108
28 H TRP 4 H TRP 4 -3.050 -1.834 2.644
29 HA TRP 4 HA TRP 4 -2.188 0.447 3.565
30 1HB TRP 4 1HB TRP 4 -0.420 -1.591 2.219
31 2HB TRP 4 2HB TRP 4 0.241 -0.283 3.180
32 HD1 TRP 4 HD1 TRP 4 -2.340 -3.145 3.603
33 HE1 TRP 4 HE1 TRP 4 -2.192 -3.992 6.025
34 HE3 TRP 4 HE3 TRP 4 1.137 0.079 5.440
35 HZ2 TRP 4 HZ2 TRP 4 -0.786 -3.384 8.429
36 HZ3 TRP 4 HZ3 TRP 4 1.873 -0.068 7.804
37 HH2 TRP 4 HH2 TRP 4 0.915 -1.799 9.302
38 H LEU 5 H LEU 5 -0.987 -0.481 0.346
39 HA LEU 5 HA LEU 5 0.461 1.629 -0.540
40 1HB LEU 5 1HB LEU 5 0.063 -0.080 -2.058
41 2HB LEU 5 2HB LEU 5 -1.664 -0.114 -1.721
42 HG LEU 5 HG LEU 5 -1.824 2.139 -2.887
43 1HD1 LEU 5 1HD1 LEU 5 1.058 1.667 -2.991
44 2HD1 LEU 5 2HD1 LEU 5 0.380 1.980 -4.589
45 3HD1 LEU 5 3HD1 LEU 5 0.157 3.153 -3.290
46 1HD2 LEU 5 1HD2 LEU 5 -2.126 -0.318 -3.850
47 2HD2 LEU 5 2HD2 LEU 5 -2.176 1.078 -4.926
48 3HD2 LEU 5 3HD2 LEU 5 -0.703 0.116 -4.796
49 H ALA 6 H ALA 6 -3.142 1.667 -0.600
50 HA ALA 6 HA ALA 6 -3.122 4.550 -1.267
51 1HB ALA 6 1HB ALA 6 -4.652 2.539 -2.078
52 2HB ALA 6 2HB ALA 6 -5.575 2.950 -0.632
53 3HB ALA 6 3HB ALA 6 -5.326 4.158 -1.892
54 H HIS 7 H HIS 7 -2.395 3.294 1.541
55 HA HIS 7 HA HIS 7 -4.213 5.106 3.104
56 1HB HIS 7 1HB HIS 7 -2.992 2.518 4.099
57 2HB HIS 7 2HB HIS 7 -4.320 3.430 4.810
58 HD1 HIS 7 HD1 HIS 7 -6.401 2.064 4.487
59 HD2 HIS 7 HD2 HIS 7 -3.983 2.008 1.101
60 HE1 HIS 7 HE1 HIS 7 -7.646 0.726 2.721
61 HE2 HIS 7 HE2 HIS 7 -6.190 0.710 0.656
62 H LYS 8 H LYS 8 -2.664 4.358 5.533
63 HA LYS 8 HA LYS 8 -0.764 5.086 6.707
64 1HB LYS 8 1HB LYS 8 0.520 5.277 3.974
65 2HB LYS 8 2HB LYS 8 1.312 4.949 5.515
66 1HG LYS 8 1HG LYS 8 -0.790 3.119 4.337
67 2HG LYS 8 2HG LYS 8 0.934 2.915 4.035
68 1HD LYS 8 1HD LYS 8 -0.200 3.099 6.831
69 2HD LYS 8 2HD LYS 8 -0.029 1.562 5.982
70 1HE LYS 8 1HE LYS 8 2.254 1.553 6.198
71 2HE LYS 8 2HE LYS 8 2.379 3.308 5.967
72 1HZ LYS 8 1HZ LYS 8 1.190 2.050 8.379
73 2HZ LYS 8 2HZ LYS 8 2.813 2.544 8.292
74 3HZ LYS 8 3HZ LYS 8 1.571 3.690 8.153
75 H ALA 9 H ALA 9 -2.610 6.921 4.865
76 HA ALA 9 HA ALA 9 -0.966 9.384 4.825
77 1HB ALA 9 1HB ALA 9 -2.619 8.553 3.024
78 2HB ALA 9 2HB ALA 9 -3.892 9.050 4.137
79 3HB ALA 9 3HB ALA 9 -2.758 10.244 3.506
80 H LEU 10 H LEU 10 -3.802 8.017 6.448
81 HA LEU 10 HA LEU 10 -4.123 10.408 8.160
82 1HB LEU 10 1HB LEU 10 -6.105 9.371 7.284
83 2HB LEU 10 2HB LEU 10 -5.563 7.767 7.778
84 HG LEU 10 HG LEU 10 -5.525 9.165 10.162
85 1HD1 LEU 10 1HD1 LEU 10 -7.414 10.439 8.291
86 2HD1 LEU 10 2HD1 LEU 10 -8.128 9.967 9.834
87 3HD1 LEU 10 3HD1 LEU 10 -6.739 11.052 9.801
88 1HD2 LEU 10 1HD2 LEU 10 -7.705 7.491 8.883
89 2HD2 LEU 10 2HD2 LEU 10 -6.398 6.922 9.920
90 3HD2 LEU 10 3HD2 LEU 10 -7.684 7.924 10.593
91 H ALA 11 H ALA 11 -2.754 7.185 8.283
92 HA ALA 11 HA ALA 11 -2.701 6.844 11.139
93 1HB ALA 11 1HB ALA 11 -2.145 5.354 8.923
94 2HB ALA 11 2HB ALA 11 -0.514 5.721 9.483
95 3HB ALA 11 3HB ALA 11 -1.648 4.896 10.552
96 1HN NH2 12 1HN NH2 13 -0.341 6.699 12.243
97 2HN NH2 12 2HN NH2 13 0.642 8.065 12.017
Start of MODEL 21
1 1H ACE 0 1H ACE 14 -1.935 -9.396 2.753
2 2H ACE 0 2H ACE 14 -1.351 -9.044 4.379
3 3H ACE 0 3H ACE 14 -0.235 -9.002 3.014
4 H ILE 1 H ILE 1 0.363 -6.857 2.917
5 HA ILE 1 HA ILE 1 -1.058 -4.597 3.652
6 HB ILE 1 HB ILE 1 1.088 -5.283 1.738
7 1HG1 ILE 1 1HG1 ILE 1 2.109 -3.289 2.962
8 2HG1 ILE 1 2HG1 ILE 1 0.635 -3.255 3.933
9 1HG2 ILE 1 1HG2 ILE 1 -0.751 -3.020 1.221
10 2HG2 ILE 1 2HG2 ILE 1 0.953 -2.580 1.280
11 3HG2 ILE 1 3HG2 ILE 1 0.398 -3.803 0.139
12 1HD1 ILE 1 1HD1 ILE 1 2.002 -5.886 3.633
13 2HD1 ILE 1 2HD1 ILE 1 2.777 -4.689 4.669
14 3HD1 ILE 1 3HD1 ILE 1 1.132 -5.222 5.016
15 H ASP 2 H ASP 2 -0.756 -5.260 0.199
16 HA ASP 2 HA ASP 2 -2.319 -5.083 -1.560
17 1HB ASP 2 1HB ASP 2 -3.688 -6.206 0.799
18 2HB ASP 2 2HB ASP 2 -4.775 -5.466 -0.376
19 H TYR 3 H TYR 3 -4.242 -3.822 1.161
20 HA TYR 3 HA TYR 3 -5.037 -1.517 -0.406
21 1HB TYR 3 1HB TYR 3 -6.320 -0.949 1.606
22 2HB TYR 3 2HB TYR 3 -6.498 -2.657 1.219
23 HD1 TYR 3 HD1 TYR 3 -5.360 -4.384 2.578
24 HD2 TYR 3 HD2 TYR 3 -5.146 -0.213 3.582
25 HE1 TYR 3 HE1 TYR 3 -4.552 -4.971 4.849
26 HE2 TYR 3 HE2 TYR 3 -4.342 -0.800 5.852
27 HH TYR 3 HH TYR 3 -4.137 -2.508 7.342
28 H TRP 4 H TRP 4 -3.109 -1.761 2.624
29 HA TRP 4 HA TRP 4 -2.273 0.555 3.476
30 1HB TRP 4 1HB TRP 4 -0.475 -1.518 2.227
31 2HB TRP 4 2HB TRP 4 0.162 -0.176 3.159
32 HD1 TRP 4 HD1 TRP 4 -2.378 -3.063 3.607
33 HE1 TRP 4 HE1 TRP 4 -2.289 -3.821 6.062
34 HE3 TRP 4 HE3 TRP 4 0.951 0.320 5.441
35 HZ2 TRP 4 HZ2 TRP 4 -0.984 -3.090 8.485
36 HZ3 TRP 4 HZ3 TRP 4 1.607 0.274 7.833
37 HH2 TRP 4 HH2 TRP 4 0.642 -1.428 9.359
38 H LEU 5 H LEU 5 -1.026 -0.477 0.305
39 HA LEU 5 HA LEU 5 0.428 1.623 -0.614
40 1HB LEU 5 1HB LEU 5 0.080 -0.148 -2.077
41 2HB LEU 5 2HB LEU 5 -1.655 -0.181 -1.785
42 HG LEU 5 HG LEU 5 -1.791 2.034 -3.029
43 1HD1 LEU 5 1HD1 LEU 5 0.997 1.880 -2.822
44 2HD1 LEU 5 2HD1 LEU 5 0.661 1.517 -4.514
45 3HD1 LEU 5 3HD1 LEU 5 0.086 3.025 -3.806
46 1HD2 LEU 5 1HD2 LEU 5 -1.134 -0.647 -4.133
47 2HD2 LEU 5 2HD2 LEU 5 -2.567 0.350 -4.381
48 3HD2 LEU 5 3HD2 LEU 5 -1.088 0.696 -5.276
49 H ALA 6 H ALA 6 -3.164 1.625 -0.535
50 HA ALA 6 HA ALA 6 -3.232 4.434 -1.461
51 1HB ALA 6 1HB ALA 6 -5.185 2.217 -0.914
52 2HB ALA 6 2HB ALA 6 -5.771 3.870 -1.093
53 3HB ALA 6 3HB ALA 6 -4.896 3.097 -2.415
54 H HIS 7 H HIS 7 -2.318 3.440 1.406
55 HA HIS 7 HA HIS 7 -3.901 5.521 2.863
56 1HB HIS 7 1HB HIS 7 -3.134 2.989 4.275
57 2HB HIS 7 2HB HIS 7 -4.514 4.041 4.558
58 HD1 HIS 7 HD1 HIS 7 -6.574 2.692 4.099
59 HD2 HIS 7 HD2 HIS 7 -3.595 1.965 1.284
60 HE1 HIS 7 HE1 HIS 7 -7.550 1.052 2.421
61 HE2 HIS 7 HE2 HIS 7 -5.744 0.606 0.705
62 H LYS 8 H LYS 8 -1.523 6.315 2.029
63 HA LYS 8 HA LYS 8 0.478 5.655 4.153
64 1HB LYS 8 1HB LYS 8 0.675 6.895 1.390
65 2HB LYS 8 2HB LYS 8 2.053 6.672 2.470
66 1HG LYS 8 1HG LYS 8 0.247 4.373 1.710
67 2HG LYS 8 2HG LYS 8 1.638 4.826 0.723
68 1HD LYS 8 1HD LYS 8 2.716 4.789 3.257
69 2HD LYS 8 2HD LYS 8 1.556 3.463 3.327
70 1HE LYS 8 1HE LYS 8 3.187 2.227 2.316
71 2HE LYS 8 2HE LYS 8 2.754 3.114 0.841
72 1HZ LYS 8 1HZ LYS 8 4.260 4.918 1.652
73 2HZ LYS 8 2HZ LYS 8 4.812 3.847 2.851
74 3HZ LYS 8 3HZ LYS 8 5.055 3.486 1.208
75 H ALA 9 H ALA 9 2.030 8.023 3.768
76 HA ALA 9 HA ALA 9 0.780 9.838 5.595
77 1HB ALA 9 1HB ALA 9 3.250 9.447 5.036
78 2HB ALA 9 2HB ALA 9 2.984 10.453 3.612
79 3HB ALA 9 3HB ALA 9 2.764 11.132 5.225
80 H LEU 10 H LEU 10 -1.108 10.871 4.989
81 HA LEU 10 HA LEU 10 -1.001 12.769 2.753
82 1HB LEU 10 1HB LEU 10 -2.633 11.690 1.397
83 2HB LEU 10 2HB LEU 10 -1.528 10.402 1.875
84 HG LEU 10 HG LEU 10 -3.395 10.496 3.947
85 1HD1 LEU 10 1HD1 LEU 10 -4.681 11.940 2.176
86 2HD1 LEU 10 2HD1 LEU 10 -4.963 10.391 1.382
87 3HD1 LEU 10 3HD1 LEU 10 -5.542 10.657 3.027
88 1HD2 LEU 10 1HD2 LEU 10 -2.322 8.672 2.116
89 2HD2 LEU 10 2HD2 LEU 10 -3.387 8.287 3.469
90 3HD2 LEU 10 3HD2 LEU 10 -4.065 8.569 1.866
91 H ALA 11 H ALA 11 -3.212 13.933 2.604
92 HA ALA 11 HA ALA 11 -4.890 15.175 3.713
93 1HB ALA 11 1HB ALA 11 -4.957 12.417 4.921
94 2HB ALA 11 2HB ALA 11 -6.061 13.664 5.502
95 3HB ALA 11 3HB ALA 11 -6.107 13.162 3.811
96 1HN NH2 12 1HN NH2 13 -5.604 15.365 6.417
97 2HN NH2 12 2HN NH2 13 -4.263 15.820 7.351
Start of MODEL 22
1 1H ACE 0 1H ACE 14 -0.727 -9.387 2.252
2 2H ACE 0 2H ACE 14 -2.309 -9.601 3.000
3 3H ACE 0 3H ACE 14 -0.904 -9.237 4.000
4 H ILE 1 H ILE 1 0.276 -7.142 2.679
5 HA ILE 1 HA ILE 1 -1.072 -4.867 3.505
6 HB ILE 1 HB ILE 1 1.000 -5.532 1.482
7 1HG1 ILE 1 1HG1 ILE 1 0.717 -3.692 3.871
8 2HG1 ILE 1 2HG1 ILE 1 1.665 -5.177 3.759
9 1HG2 ILE 1 1HG2 ILE 1 -0.775 -3.190 1.211
10 2HG2 ILE 1 2HG2 ILE 1 0.930 -2.767 1.294
11 3HG2 ILE 1 3HG2 ILE 1 0.359 -3.875 0.052
12 1HD1 ILE 1 1HD1 ILE 1 2.500 -3.422 1.661
13 2HD1 ILE 1 2HD1 ILE 1 2.493 -2.514 3.173
14 3HD1 ILE 1 3HD1 ILE 1 3.435 -3.998 3.040
15 H ASP 2 H ASP 2 -0.819 -5.323 0.022
16 HA ASP 2 HA ASP 2 -2.409 -5.041 -1.698
17 1HB ASP 2 1HB ASP 2 -3.420 -6.865 -0.146
18 2HB ASP 2 2HB ASP 2 -4.481 -5.579 0.431
19 H TYR 3 H TYR 3 -4.209 -3.884 1.165
20 HA TYR 3 HA TYR 3 -5.046 -1.508 -0.271
21 1HB TYR 3 1HB TYR 3 -6.247 -1.017 1.801
22 2HB TYR 3 2HB TYR 3 -6.430 -2.717 1.386
23 HD1 TYR 3 HD1 TYR 3 -5.202 -4.462 2.651
24 HD2 TYR 3 HD2 TYR 3 -5.011 -0.313 3.746
25 HE1 TYR 3 HE1 TYR 3 -4.297 -5.086 4.875
26 HE2 TYR 3 HE2 TYR 3 -4.105 -0.936 5.965
27 HH TYR 3 HH TYR 3 -4.386 -3.567 7.384
28 H TRP 4 H TRP 4 -3.014 -1.865 2.678
29 HA TRP 4 HA TRP 4 -2.085 0.384 3.572
30 1HB TRP 4 1HB TRP 4 -0.386 -1.651 2.135
31 2HB TRP 4 2HB TRP 4 0.317 -0.368 3.100
32 HD1 TRP 4 HD1 TRP 4 -2.289 -3.214 3.565
33 HE1 TRP 4 HE1 TRP 4 -2.054 -4.106 5.965
34 HE3 TRP 4 HE3 TRP 4 1.304 -0.073 5.317
35 HZ2 TRP 4 HZ2 TRP 4 -0.546 -3.558 8.324
36 HZ3 TRP 4 HZ3 TRP 4 2.132 -0.268 7.648
37 HH2 TRP 4 HH2 TRP 4 1.210 -2.012 9.153
38 H LEU 5 H LEU 5 -0.901 -0.529 0.346
39 HA LEU 5 HA LEU 5 0.495 1.603 -0.556
40 1HB LEU 5 1HB LEU 5 0.116 -0.150 -2.043
41 2HB LEU 5 2HB LEU 5 -1.620 -0.154 -1.750
42 HG LEU 5 HG LEU 5 -1.735 2.075 -2.939
43 1HD1 LEU 5 1HD1 LEU 5 1.111 1.767 -2.800
44 2HD1 LEU 5 2HD1 LEU 5 0.637 1.770 -4.498
45 3HD1 LEU 5 3HD1 LEU 5 0.192 3.121 -3.455
46 1HD2 LEU 5 1HD2 LEU 5 -2.294 -0.098 -4.018
47 2HD2 LEU 5 2HD2 LEU 5 -1.605 1.050 -5.166
48 3HD2 LEU 5 3HD2 LEU 5 -0.612 -0.259 -4.523
49 H ALA 6 H ALA 6 -3.104 1.584 -0.515
50 HA ALA 6 HA ALA 6 -3.149 4.431 -1.310
51 1HB ALA 6 1HB ALA 6 -4.697 2.285 -1.861
52 2HB ALA 6 2HB ALA 6 -5.606 2.967 -0.513
53 3HB ALA 6 3HB ALA 6 -5.294 3.943 -1.949
54 H HIS 7 H HIS 7 -2.214 3.477 1.513
55 HA HIS 7 HA HIS 7 -4.072 5.296 3.014
56 1HB HIS 7 1HB HIS 7 -2.749 2.852 4.208
57 2HB HIS 7 2HB HIS 7 -4.127 3.758 4.829
58 HD1 HIS 7 HD1 HIS 7 -6.214 2.402 4.535
59 HD2 HIS 7 HD2 HIS 7 -3.600 1.933 1.332
60 HE1 HIS 7 HE1 HIS 7 -7.359 0.842 2.890
61 HE2 HIS 7 HE2 HIS 7 -5.777 0.560 0.933
62 H LYS 8 H LYS 8 -1.062 3.542 3.849
63 HA LYS 8 HA LYS 8 0.869 4.367 4.936
64 1HB LYS 8 1HB LYS 8 0.366 6.440 2.773
65 2HB LYS 8 2HB LYS 8 1.925 6.092 3.524
66 1HG LYS 8 1HG LYS 8 0.329 3.923 2.165
67 2HG LYS 8 2HG LYS 8 1.425 4.963 1.254
68 1HD LYS 8 1HD LYS 8 3.228 3.840 2.003
69 2HD LYS 8 2HD LYS 8 2.695 3.996 3.677
70 1HE LYS 8 1HE LYS 8 1.703 1.920 3.691
71 2HE LYS 8 2HE LYS 8 1.205 2.038 1.992
72 1HZ LYS 8 1HZ LYS 8 4.060 1.912 2.736
73 2HZ LYS 8 2HZ LYS 8 3.150 0.488 2.562
74 3HZ LYS 8 3HZ LYS 8 3.333 1.542 1.246
75 H ALA 9 H ALA 9 1.414 7.343 4.792
76 HA ALA 9 HA ALA 9 0.029 8.053 7.300
77 1HB ALA 9 1HB ALA 9 2.547 8.369 6.437
78 2HB ALA 9 2HB ALA 9 1.882 9.889 5.841
79 3HB ALA 9 3HB ALA 9 1.808 9.509 7.562
80 H LEU 10 H LEU 10 -1.616 7.933 4.872
81 HA LEU 10 HA LEU 10 -2.578 10.759 4.877
82 1HB LEU 10 1HB LEU 10 -1.516 9.118 2.621
83 2HB LEU 10 2HB LEU 10 -2.906 10.149 2.279
84 HG LEU 10 HG LEU 10 -1.224 11.780 3.786
85 1HD1 LEU 10 1HD1 LEU 10 0.350 10.028 1.884
86 2HD1 LEU 10 2HD1 LEU 10 0.921 11.607 2.421
87 3HD1 LEU 10 3HD1 LEU 10 0.664 10.316 3.595
88 1HD2 LEU 10 1HD2 LEU 10 -2.631 12.150 1.633
89 2HD2 LEU 10 2HD2 LEU 10 -1.154 13.094 1.823
90 3HD2 LEU 10 3HD2 LEU 10 -1.168 11.679 0.770
91 H ALA 11 H ALA 11 -4.820 10.857 3.847
92 HA ALA 11 HA ALA 11 -6.392 8.484 4.716
93 1HB ALA 11 1HB ALA 11 -6.627 11.205 5.085
94 2HB ALA 11 2HB ALA 11 -7.761 10.917 3.765
95 3HB ALA 11 3HB ALA 11 -7.945 10.052 5.291
96 1HN NH2 12 1HN NH2 13 -8.686 9.078 3.007
97 2HN NH2 12 2HN NH2 13 -8.275 8.641 1.419
Start of MODEL 23
1 1H ACE 0 1H ACE 14 -0.605 -9.102 3.882
2 2H ACE 0 2H ACE 14 -0.848 -9.327 2.150
3 3H ACE 0 3H ACE 14 -2.208 -9.489 3.260
4 H ILE 1 H ILE 1 0.332 -7.010 2.720
5 HA ILE 1 HA ILE 1 -1.057 -4.763 3.542
6 HB ILE 1 HB ILE 1 1.054 -5.404 1.573
7 1HG1 ILE 1 1HG1 ILE 1 2.113 -3.468 2.865
8 2HG1 ILE 1 2HG1 ILE 1 0.657 -3.474 3.863
9 1HG2 ILE 1 1HG2 ILE 1 -0.761 -3.100 1.175
10 2HG2 ILE 1 2HG2 ILE 1 0.950 -2.683 1.230
11 3HG2 ILE 1 3HG2 ILE 1 0.365 -3.849 0.046
12 1HD1 ILE 1 1HD1 ILE 1 2.203 -6.016 3.387
13 2HD1 ILE 1 2HD1 ILE 1 2.687 -4.890 4.656
14 3HD1 ILE 1 3HD1 ILE 1 1.088 -5.631 4.697
15 H ASP 2 H ASP 2 -0.796 -5.299 0.064
16 HA ASP 2 HA ASP 2 -2.375 -5.039 -1.671
17 1HB ASP 2 1HB ASP 2 -3.563 -6.465 0.520
18 2HB ASP 2 2HB ASP 2 -4.787 -5.416 -0.196
19 H TYR 3 H TYR 3 -4.245 -3.873 1.133
20 HA TYR 3 HA TYR 3 -5.055 -1.513 -0.341
21 1HB TYR 3 1HB TYR 3 -6.307 -1.014 1.705
22 2HB TYR 3 2HB TYR 3 -6.485 -2.711 1.276
23 HD1 TYR 3 HD1 TYR 3 -5.300 -4.467 2.565
24 HD2 TYR 3 HD2 TYR 3 -5.128 -0.324 3.684
25 HE1 TYR 3 HE1 TYR 3 -4.458 -5.106 4.808
26 HE2 TYR 3 HE2 TYR 3 -4.292 -0.964 5.928
27 HH TYR 3 HH TYR 3 -4.288 -2.871 7.409
28 H TRP 4 H TRP 4 -3.092 -1.845 2.661
29 HA TRP 4 HA TRP 4 -2.201 0.433 3.547
30 1HB TRP 4 1HB TRP 4 -0.447 -1.625 2.208
31 2HB TRP 4 2HB TRP 4 0.216 -0.321 3.176
32 HD1 TRP 4 HD1 TRP 4 -2.358 -3.192 3.572
33 HE1 TRP 4 HE1 TRP 4 -2.223 -4.040 5.997
34 HE3 TRP 4 HE3 TRP 4 1.070 0.067 5.450
35 HZ2 TRP 4 HZ2 TRP 4 -0.848 -3.422 8.413
36 HZ3 TRP 4 HZ3 TRP 4 1.784 -0.080 7.823
37 HH2 TRP 4 HH2 TRP 4 0.827 -1.821 9.306
38 H LEU 5 H LEU 5 -0.951 -0.542 0.359
39 HA LEU 5 HA LEU 5 0.484 1.596 -0.509
40 1HB LEU 5 1HB LEU 5 0.213 -0.171 -1.992
41 2HB LEU 5 2HB LEU 5 -1.524 -0.254 -1.733
42 HG LEU 5 HG LEU 5 -1.045 2.274 -2.917
43 1HD1 LEU 5 1HD1 LEU 5 1.196 1.081 -3.503
44 2HD1 LEU 5 2HD1 LEU 5 0.209 0.129 -4.613
45 3HD1 LEU 5 3HD1 LEU 5 0.304 1.881 -4.796
46 1HD2 LEU 5 1HD2 LEU 5 -2.725 0.074 -3.170
47 2HD2 LEU 5 2HD2 LEU 5 -2.790 1.531 -4.163
48 3HD2 LEU 5 3HD2 LEU 5 -1.885 0.123 -4.719
49 H ALA 6 H ALA 6 -3.105 1.529 -0.452
50 HA ALA 6 HA ALA 6 -3.218 4.335 -1.388
51 1HB ALA 6 1HB ALA 6 -5.065 2.036 -0.936
52 2HB ALA 6 2HB ALA 6 -5.764 3.654 -0.889
53 3HB ALA 6 3HB ALA 6 -4.920 3.101 -2.335
54 H HIS 7 H HIS 7 -2.224 3.438 1.460
55 HA HIS 7 HA HIS 7 -3.940 5.406 2.937
56 1HB HIS 7 1HB HIS 7 -2.839 2.933 4.266
57 2HB HIS 7 2HB HIS 7 -4.228 3.907 4.735
58 HD1 HIS 7 HD1 HIS 7 -6.310 2.551 4.394
59 HD2 HIS 7 HD2 HIS 7 -3.534 1.907 1.366
60 HE1 HIS 7 HE1 HIS 7 -7.382 0.924 2.762
61 HE2 HIS 7 HE2 HIS 7 -5.701 0.539 0.910
62 H LYS 8 H LYS 8 -0.827 3.716 2.676
63 HA LYS 8 HA LYS 8 0.428 5.490 4.669
64 1HB LYS 8 1HB LYS 8 1.326 3.210 2.897
65 2HB LYS 8 2HB LYS 8 2.455 4.101 3.918
66 1HG LYS 8 1HG LYS 8 -0.040 3.137 5.220
67 2HG LYS 8 2HG LYS 8 1.150 1.910 4.784
68 1HD LYS 8 1HD LYS 8 2.773 3.795 5.885
69 2HD LYS 8 2HD LYS 8 1.305 4.044 6.832
70 1HE LYS 8 1HE LYS 8 1.265 1.713 7.507
71 2HE LYS 8 2HE LYS 8 2.611 1.331 6.416
72 1HZ LYS 8 1HZ LYS 8 3.942 3.012 7.610
73 2HZ LYS 8 2HZ LYS 8 2.672 3.206 8.723
74 3HZ LYS 8 3HZ LYS 8 3.484 1.718 8.607
75 H ALA 9 H ALA 9 -0.663 6.386 1.921
76 HA ALA 9 HA ALA 9 1.784 7.363 0.576
77 1HB ALA 9 1HB ALA 9 -0.835 6.643 -0.147
78 2HB ALA 9 2HB ALA 9 -0.764 8.389 -0.380
79 3HB ALA 9 3HB ALA 9 0.388 7.341 -1.207
80 H LEU 10 H LEU 10 -1.256 8.997 1.514
81 HA LEU 10 HA LEU 10 -0.062 11.605 1.685
82 1HB LEU 10 1HB LEU 10 -2.528 10.742 1.413
83 2HB LEU 10 2HB LEU 10 -2.533 10.748 3.177
84 HG LEU 10 HG LEU 10 -1.588 13.163 2.943
85 1HD1 LEU 10 1HD1 LEU 10 -2.350 12.442 0.159
86 2HD1 LEU 10 2HD1 LEU 10 -2.815 14.051 0.709
87 3HD1 LEU 10 3HD1 LEU 10 -1.119 13.566 0.732
88 1HD2 LEU 10 1HD2 LEU 10 -4.244 12.068 2.980
89 2HD2 LEU 10 2HD2 LEU 10 -3.673 13.581 3.686
90 3HD2 LEU 10 3HD2 LEU 10 -4.257 13.550 2.022
91 H ALA 11 H ALA 11 1.833 11.157 3.094
92 HA ALA 11 HA ALA 11 1.253 11.712 5.902
93 1HB ALA 11 1HB ALA 11 1.162 9.067 5.094
94 2HB ALA 11 2HB ALA 11 2.813 9.230 5.694
95 3HB ALA 11 3HB ALA 11 1.450 9.610 6.747
96 1HN NH2 12 1HN NH2 13 2.852 13.336 6.069
97 2HN NH2 12 2HN NH2 13 4.482 13.131 5.642
Start of MODEL 24
1 1H ACE 0 1H ACE 14 -0.307 -9.065 3.245
2 2H ACE 0 2H ACE 14 -1.870 -9.447 2.523
3 3H ACE 0 3H ACE 14 -1.745 -9.175 4.261
4 H ILE 1 H ILE 1 0.296 -6.995 2.824
5 HA ILE 1 HA ILE 1 -1.012 -4.677 3.577
6 HB ILE 1 HB ILE 1 1.010 -5.450 1.554
7 1HG1 ILE 1 1HG1 ILE 1 2.201 -3.551 2.771
8 2HG1 ILE 1 2HG1 ILE 1 0.782 -3.461 3.818
9 1HG2 ILE 1 1HG2 ILE 1 -0.746 -3.108 1.177
10 2HG2 ILE 1 2HG2 ILE 1 0.972 -2.718 1.194
11 3HG2 ILE 1 3HG2 ILE 1 0.343 -3.886 0.034
12 1HD1 ILE 1 1HD1 ILE 1 1.976 -6.158 3.389
13 2HD1 ILE 1 2HD1 ILE 1 2.882 -5.031 4.399
14 3HD1 ILE 1 3HD1 ILE 1 1.231 -5.473 4.834
15 H ASP 2 H ASP 2 -0.850 -5.315 0.115
16 HA ASP 2 HA ASP 2 -2.469 -5.085 -1.586
17 1HB ASP 2 1HB ASP 2 -3.540 -6.572 0.528
18 2HB ASP 2 2HB ASP 2 -4.775 -5.361 0.184
19 H TYR 3 H TYR 3 -4.232 -3.802 1.235
20 HA TYR 3 HA TYR 3 -5.055 -1.468 -0.270
21 1HB TYR 3 1HB TYR 3 -6.270 -0.934 1.762
22 2HB TYR 3 2HB TYR 3 -6.402 -2.661 1.453
23 HD1 TYR 3 HD1 TYR 3 -5.178 -4.291 2.832
24 HD2 TYR 3 HD2 TYR 3 -4.979 -0.074 3.620
25 HE1 TYR 3 HE1 TYR 3 -4.227 -4.752 5.076
26 HE2 TYR 3 HE2 TYR 3 -4.033 -0.535 5.863
27 HH TYR 3 HH TYR 3 -3.945 -2.315 7.484
28 H TRP 4 H TRP 4 -2.967 -1.774 2.653
29 HA TRP 4 HA TRP 4 -2.035 0.514 3.476
30 1HB TRP 4 1HB TRP 4 -0.357 -1.577 2.099
31 2HB TRP 4 2HB TRP 4 0.365 -0.253 2.993
32 HD1 TRP 4 HD1 TRP 4 -2.231 -3.064 3.618
33 HE1 TRP 4 HE1 TRP 4 -1.977 -3.849 6.052
34 HE3 TRP 4 HE3 TRP 4 1.384 0.146 5.193
35 HZ2 TRP 4 HZ2 TRP 4 -0.442 -3.203 8.365
36 HZ3 TRP 4 HZ3 TRP 4 2.237 0.046 7.521
37 HH2 TRP 4 HH2 TRP 4 1.326 -1.627 9.110
38 H LEU 5 H LEU 5 -0.976 -0.505 0.237
39 HA LEU 5 HA LEU 5 0.449 1.563 -0.769
40 1HB LEU 5 1HB LEU 5 -0.035 -0.180 -2.220
41 2HB LEU 5 2HB LEU 5 -1.746 -0.184 -1.807
42 HG LEU 5 HG LEU 5 -1.935 2.035 -3.026
43 1HD1 LEU 5 1HD1 LEU 5 0.929 1.581 -3.194
44 2HD1 LEU 5 2HD1 LEU 5 0.226 1.766 -4.801
45 3HD1 LEU 5 3HD1 LEU 5 0.008 3.032 -3.593
46 1HD2 LEU 5 1HD2 LEU 5 -1.350 -0.635 -4.214
47 2HD2 LEU 5 2HD2 LEU 5 -2.812 0.344 -4.320
48 3HD2 LEU 5 3HD2 LEU 5 -1.417 0.729 -5.328
49 H ALA 6 H ALA 6 -3.155 1.643 -0.700
50 HA ALA 6 HA ALA 6 -3.123 4.512 -1.424
51 1HB ALA 6 1HB ALA 6 -5.221 2.380 -0.988
52 2HB ALA 6 2HB ALA 6 -5.652 4.062 -1.302
53 3HB ALA 6 3HB ALA 6 -4.747 3.144 -2.505
54 H HIS 7 H HIS 7 -2.325 3.298 1.389
55 HA HIS 7 HA HIS 7 -4.084 5.155 2.961
56 1HB HIS 7 1HB HIS 7 -2.845 2.578 3.963
57 2HB HIS 7 2HB HIS 7 -4.134 3.516 4.713
58 HD1 HIS 7 HD1 HIS 7 -6.243 2.176 4.489
59 HD2 HIS 7 HD2 HIS 7 -3.958 2.031 1.015
60 HE1 HIS 7 HE1 HIS 7 -7.576 0.833 2.793
61 HE2 HIS 7 HE2 HIS 7 -6.198 0.757 0.676
62 H LYS 8 H LYS 8 -1.008 4.694 1.838
63 HA LYS 8 HA LYS 8 0.427 5.456 4.304
64 1HB LYS 8 1HB LYS 8 1.306 5.088 1.421
65 2HB LYS 8 2HB LYS 8 2.388 5.263 2.803
66 1HG LYS 8 1HG LYS 8 1.615 3.200 3.772
67 2HG LYS 8 2HG LYS 8 0.309 3.072 2.592
68 1HD LYS 8 1HD LYS 8 2.090 1.586 1.897
69 2HD LYS 8 2HD LYS 8 2.050 2.951 0.781
70 1HE LYS 8 1HE LYS 8 4.307 3.018 1.238
71 2HE LYS 8 2HE LYS 8 3.770 3.909 2.676
72 1HZ LYS 8 1HZ LYS 8 3.886 0.949 2.580
73 2HZ LYS 8 2HZ LYS 8 5.194 1.891 3.116
74 3HZ LYS 8 3HZ LYS 8 3.717 1.943 3.947
75 H ALA 9 H ALA 9 -1.605 7.231 2.840
76 HA ALA 9 HA ALA 9 0.066 9.502 1.939
77 1HB ALA 9 1HB ALA 9 -2.595 8.477 1.561
78 2HB ALA 9 2HB ALA 9 -2.703 10.140 2.135
79 3HB ALA 9 3HB ALA 9 -1.787 9.769 0.674
80 H LEU 10 H LEU 10 -2.672 9.206 4.234
81 HA LEU 10 HA LEU 10 -1.615 11.505 5.779
82 1HB LEU 10 1HB LEU 10 -3.967 11.471 5.209
83 2HB LEU 10 2HB LEU 10 -4.147 9.837 5.848
84 HG LEU 10 HG LEU 10 -3.276 10.902 8.080
85 1HD1 LEU 10 1HD1 LEU 10 -2.903 13.107 6.675
86 2HD1 LEU 10 2HD1 LEU 10 -4.620 13.354 6.992
87 3HD1 LEU 10 3HD1 LEU 10 -3.487 13.206 8.336
88 1HD2 LEU 10 1HD2 LEU 10 -5.892 10.612 6.868
89 2HD2 LEU 10 2HD2 LEU 10 -5.415 10.354 8.547
90 3HD2 LEU 10 3HD2 LEU 10 -5.888 11.963 8.002
91 H ALA 11 H ALA 11 -2.709 8.153 6.460
92 HA ALA 11 HA ALA 11 -1.172 8.220 9.014
93 1HB ALA 11 1HB ALA 11 -3.602 6.986 7.963
94 2HB ALA 11 2HB ALA 11 -2.570 5.813 8.781
95 3HB ALA 11 3HB ALA 11 -3.123 7.250 9.639
96 1HN NH2 12 1HN NH2 13 0.601 8.077 6.869
97 2HN NH2 12 2HN NH2 13 1.205 6.500 6.694
Start of MODEL 25
1 1H ACE 0 1H ACE 14 -2.475 -9.290 3.162
2 2H ACE 0 2H ACE 14 -1.275 -8.947 4.407
3 3H ACE 0 3H ACE 14 -0.774 -9.125 2.725
4 H ILE 1 H ILE 1 0.174 -6.977 2.800
5 HA ILE 1 HA ILE 1 -0.988 -4.589 3.590
6 HB ILE 1 HB ILE 1 0.902 -5.469 1.476
7 1HG1 ILE 1 1HG1 ILE 1 0.910 -3.512 3.785
8 2HG1 ILE 1 2HG1 ILE 1 1.735 -5.070 3.692
9 1HG2 ILE 1 1HG2 ILE 1 -0.741 -3.040 1.208
10 2HG2 ILE 1 2HG2 ILE 1 0.986 -2.708 1.189
11 3HG2 ILE 1 3HG2 ILE 1 0.294 -3.828 0.020
12 1HD1 ILE 1 1HD1 ILE 1 2.755 -3.813 1.497
13 2HD1 ILE 1 2HD1 ILE 1 2.524 -2.447 2.588
14 3HD1 ILE 1 3HD1 ILE 1 3.528 -3.810 3.082
15 H ASP 2 H ASP 2 -0.962 -5.205 0.124
16 HA ASP 2 HA ASP 2 -2.625 -4.903 -1.522
17 1HB ASP 2 1HB ASP 2 -3.655 -6.461 0.470
18 2HB ASP 2 2HB ASP 2 -4.801 -5.121 0.478
19 H TYR 3 H TYR 3 -4.206 -3.562 1.377
20 HA TYR 3 HA TYR 3 -5.026 -1.185 -0.063
21 1HB TYR 3 1HB TYR 3 -6.134 -0.657 2.006
22 2HB TYR 3 2HB TYR 3 -6.269 -2.393 1.754
23 HD1 TYR 3 HD1 TYR 3 -4.630 0.265 3.699
24 HD2 TYR 3 HD2 TYR 3 -5.068 -3.970 3.162
25 HE1 TYR 3 HE1 TYR 3 -3.555 -0.118 5.895
26 HE2 TYR 3 HE2 TYR 3 -3.993 -4.356 5.364
27 HH TYR 3 HH TYR 3 -2.509 -1.747 7.163
28 H TRP 4 H TRP 4 -2.739 -1.634 2.680
29 HA TRP 4 HA TRP 4 -1.722 0.650 3.483
30 1HB TRP 4 1HB TRP 4 -0.180 -1.500 2.037
31 2HB TRP 4 2HB TRP 4 0.628 -0.197 2.885
32 HD1 TRP 4 HD1 TRP 4 -2.058 -2.890 3.691
33 HE1 TRP 4 HE1 TRP 4 -1.677 -3.680 6.104
34 HE3 TRP 4 HE3 TRP 4 1.828 0.116 4.982
35 HZ2 TRP 4 HZ2 TRP 4 0.054 -3.116 8.300
36 HZ3 TRP 4 HZ3 TRP 4 2.841 -0.022 7.244
37 HH2 TRP 4 HH2 TRP 4 1.958 -1.639 8.906
38 H LEU 5 H LEU 5 -0.908 -0.423 0.185
39 HA LEU 5 HA LEU 5 0.519 1.686 -0.845
40 1HB LEU 5 1HB LEU 5 0.086 -0.158 -2.222
41 2HB LEU 5 2HB LEU 5 -1.642 -0.125 -1.886
42 HG LEU 5 HG LEU 5 -1.742 2.068 -3.159
43 1HD1 LEU 5 1HD1 LEU 5 0.942 2.106 -2.926
44 2HD1 LEU 5 2HD1 LEU 5 0.811 1.313 -4.495
45 3HD1 LEU 5 3HD1 LEU 5 0.100 2.908 -4.252
46 1HD2 LEU 5 1HD2 LEU 5 -2.403 -0.132 -4.121
47 2HD2 LEU 5 2HD2 LEU 5 -1.725 0.946 -5.341
48 3HD2 LEU 5 3HD2 LEU 5 -0.746 -0.364 -4.681
49 H ALA 6 H ALA 6 -3.077 1.566 -0.787
50 HA ALA 6 HA ALA 6 -3.211 4.419 -1.556
51 1HB ALA 6 1HB ALA 6 -4.684 2.232 -2.148
52 2HB ALA 6 2HB ALA 6 -5.613 2.841 -0.779
53 3HB ALA 6 3HB ALA 6 -5.351 3.865 -2.191
54 H HIS 7 H HIS 7 -2.783 2.823 1.350
55 HA HIS 7 HA HIS 7 -4.326 4.915 2.852
56 1HB HIS 7 1HB HIS 7 -3.489 2.170 3.824
57 2HB HIS 7 2HB HIS 7 -4.684 3.245 4.544
58 HD1 HIS 7 HD1 HIS 7 -6.874 2.057 4.217
59 HD2 HIS 7 HD2 HIS 7 -4.566 1.988 0.755
60 HE1 HIS 7 HE1 HIS 7 -8.280 0.950 2.419
61 HE2 HIS 7 HE2 HIS 7 -6.898 0.942 0.305
62 H LYS 8 H LYS 8 -1.917 5.821 2.108
63 HA LYS 8 HA LYS 8 -0.003 5.193 4.321
64 1HB LYS 8 1HB LYS 8 0.442 6.682 1.716
65 2HB LYS 8 2HB LYS 8 1.678 6.021 2.789
66 1HG LYS 8 1HG LYS 8 -0.426 4.274 1.500
67 2HG LYS 8 2HG LYS 8 1.113 4.627 0.712
68 1HD LYS 8 1HD LYS 8 0.845 3.432 3.485
69 2HD LYS 8 2HD LYS 8 1.165 2.500 2.023
70 1HE LYS 8 1HE LYS 8 3.218 3.916 1.645
71 2HE LYS 8 2HE LYS 8 2.936 4.646 3.238
72 1HZ LYS 8 1HZ LYS 8 2.873 2.393 4.181
73 2HZ LYS 8 2HZ LYS 8 3.279 1.751 2.662
74 3HZ LYS 8 3HZ LYS 8 4.380 2.748 3.481
75 H ALA 9 H ALA 9 1.400 7.762 3.681
76 HA ALA 9 HA ALA 9 0.557 9.455 5.698
77 1HB ALA 9 1HB ALA 9 1.824 9.863 3.003
78 2HB ALA 9 2HB ALA 9 1.464 11.267 4.007
79 3HB ALA 9 3HB ALA 9 2.549 10.012 4.604
80 H LEU 10 H LEU 10 -0.970 8.973 2.576
81 HA LEU 10 HA LEU 10 -2.563 11.342 2.450
82 1HB LEU 10 1HB LEU 10 -2.267 9.874 0.555
83 2HB LEU 10 2HB LEU 10 -2.925 8.504 1.448
84 HG LEU 10 HG LEU 10 -5.067 9.932 1.682
85 1HD1 LEU 10 1HD1 LEU 10 -3.564 11.409 -0.492
86 2HD1 LEU 10 2HD1 LEU 10 -5.313 11.519 -0.293
87 3HD1 LEU 10 3HD1 LEU 10 -4.241 12.077 0.993
88 1HD2 LEU 10 1HD2 LEU 10 -4.613 7.929 0.120
89 2HD2 LEU 10 2HD2 LEU 10 -5.938 9.004 -0.326
90 3HD2 LEU 10 3HD2 LEU 10 -4.385 9.130 -1.151
91 H ALA 11 H ALA 11 -3.452 8.068 3.628
92 HA ALA 11 HA ALA 11 -5.287 9.337 5.602
93 1HB ALA 11 1HB ALA 11 -5.979 7.442 3.354
94 2HB ALA 11 2HB ALA 11 -7.004 7.580 4.782
95 3HB ALA 11 3HB ALA 11 -6.734 8.985 3.752
96 1HN NH2 12 1HN NH2 13 -2.763 7.939 6.058
97 2HN NH2 12 2HN NH2 13 -3.113 6.491 6.873
Start of MODEL 26
1 1H ACE 0 1H ACE 14 -1.897 -9.363 2.529
2 2H ACE 0 2H ACE 14 -2.050 -9.122 4.269
3 3H ACE 0 3H ACE 14 -0.467 -9.013 3.499
4 H ILE 1 H ILE 1 0.195 -7.016 2.779
5 HA ILE 1 HA ILE 1 -0.982 -4.629 3.563
6 HB ILE 1 HB ILE 1 0.899 -5.499 1.430
7 1HG1 ILE 1 1HG1 ILE 1 0.926 -3.590 3.779
8 2HG1 ILE 1 2HG1 ILE 1 1.763 -5.138 3.638
9 1HG2 ILE 1 1HG2 ILE 1 -0.749 -3.075 1.207
10 2HG2 ILE 1 2HG2 ILE 1 0.975 -2.728 1.196
11 3HG2 ILE 1 3HG2 ILE 1 0.291 -3.833 0.006
12 1HD1 ILE 1 1HD1 ILE 1 2.579 -3.563 1.425
13 2HD1 ILE 1 2HD1 ILE 1 2.675 -2.529 2.852
14 3HD1 ILE 1 3HD1 ILE 1 3.550 -4.061 2.811
15 H ASP 2 H ASP 2 -0.947 -5.231 0.099
16 HA ASP 2 HA ASP 2 -2.614 -4.943 -1.547
17 1HB ASP 2 1HB ASP 2 -3.634 -6.701 -0.011
18 2HB ASP 2 2HB ASP 2 -4.502 -5.386 0.781
19 H TYR 3 H TYR 3 -4.198 -3.625 1.363
20 HA TYR 3 HA TYR 3 -5.043 -1.254 -0.074
21 1HB TYR 3 1HB TYR 3 -6.148 -0.729 2.000
22 2HB TYR 3 2HB TYR 3 -6.279 -2.465 1.743
23 HD1 TYR 3 HD1 TYR 3 -4.949 -4.044 3.084
24 HD2 TYR 3 HD2 TYR 3 -4.770 0.192 3.757
25 HE1 TYR 3 HE1 TYR 3 -3.865 -4.436 5.280
26 HE2 TYR 3 HE2 TYR 3 -3.690 -0.199 5.951
27 HH TYR 3 HH TYR 3 -3.188 -3.493 7.185
28 H TRP 4 H TRP 4 -2.776 -1.654 2.700
29 HA TRP 4 HA TRP 4 -1.751 0.618 3.483
30 1HB TRP 4 1HB TRP 4 -0.203 -1.514 2.014
31 2HB TRP 4 2HB TRP 4 0.599 -0.213 2.870
32 HD1 TRP 4 HD1 TRP 4 -2.064 -2.932 3.664
33 HE1 TRP 4 HE1 TRP 4 -1.667 -3.741 6.069
34 HE3 TRP 4 HE3 TRP 4 1.807 0.089 4.964
35 HZ2 TRP 4 HZ2 TRP 4 0.071 -3.183 8.265
36 HZ3 TRP 4 HZ3 TRP 4 2.830 -0.059 7.221
37 HH2 TRP 4 HH2 TRP 4 1.965 -1.697 8.873
38 H LEU 5 H LEU 5 -0.867 -0.443 0.203
39 HA LEU 5 HA LEU 5 0.518 1.661 -0.846
40 1HB LEU 5 1HB LEU 5 0.061 -0.177 -2.223
41 2HB LEU 5 2HB LEU 5 -1.663 -0.133 -1.870
42 HG LEU 5 HG LEU 5 -1.769 2.056 -3.140
43 1HD1 LEU 5 1HD1 LEU 5 1.076 1.643 -3.115
44 2HD1 LEU 5 2HD1 LEU 5 0.512 1.649 -4.786
45 3HD1 LEU 5 3HD1 LEU 5 0.174 3.026 -3.737
46 1HD2 LEU 5 1HD2 LEU 5 -0.931 -0.534 -4.461
47 2HD2 LEU 5 2HD2 LEU 5 -2.564 0.101 -4.253
48 3HD2 LEU 5 3HD2 LEU 5 -1.460 0.864 -5.397
49 H ALA 6 H ALA 6 -3.081 1.573 -0.773
50 HA ALA 6 HA ALA 6 -3.188 4.429 -1.535
51 1HB ALA 6 1HB ALA 6 -4.662 2.427 -2.316
52 2HB ALA 6 2HB ALA 6 -5.498 2.645 -0.778
53 3HB ALA 6 3HB ALA 6 -5.462 3.958 -1.956
54 H HIS 7 H HIS 7 -2.662 2.917 1.357
55 HA HIS 7 HA HIS 7 -4.263 4.958 2.868
56 1HB HIS 7 1HB HIS 7 -3.314 2.248 3.841
57 2HB HIS 7 2HB HIS 7 -4.521 3.292 4.588
58 HD1 HIS 7 HD1 HIS 7 -6.709 2.091 4.301
59 HD2 HIS 7 HD2 HIS 7 -4.440 1.989 0.814
60 HE1 HIS 7 HE1 HIS 7 -8.132 0.956 2.531
61 HE2 HIS 7 HE2 HIS 7 -6.769 0.920 0.405
62 H LYS 8 H LYS 8 -1.478 5.162 1.766
63 HA LYS 8 HA LYS 8 0.213 5.084 4.207
64 1HB LYS 8 1HB LYS 8 0.817 5.852 1.332
65 2HB LYS 8 2HB LYS 8 2.006 5.521 2.592
66 1HG LYS 8 1HG LYS 8 0.579 3.241 2.744
67 2HG LYS 8 2HG LYS 8 0.313 3.628 1.044
68 1HD LYS 8 1HD LYS 8 2.333 2.709 0.636
69 2HD LYS 8 2HD LYS 8 3.033 4.120 1.431
70 1HE LYS 8 1HE LYS 8 2.832 2.919 3.631
71 2HE LYS 8 2HE LYS 8 2.303 1.477 2.742
72 1HZ LYS 8 1HZ LYS 8 4.779 2.960 2.066
73 2HZ LYS 8 2HZ LYS 8 4.769 1.649 3.146
74 3HZ LYS 8 3HZ LYS 8 4.308 1.419 1.530
75 H ALA 9 H ALA 9 1.825 7.348 3.047
76 HA ALA 9 HA ALA 9 0.475 9.524 4.461
77 1HB ALA 9 1HB ALA 9 3.027 9.324 2.829
78 2HB ALA 9 2HB ALA 9 2.576 10.723 3.804
79 3HB ALA 9 3HB ALA 9 2.893 9.171 4.581
80 H LEU 10 H LEU 10 -1.332 9.027 2.567
81 HA LEU 10 HA LEU 10 -0.779 10.932 0.318
82 1HB LEU 10 1HB LEU 10 -1.710 8.270 0.429
83 2HB LEU 10 2HB LEU 10 -3.117 9.248 0.012
84 HG LEU 10 HG LEU 10 -2.019 8.647 -2.050
85 1HD1 LEU 10 1HD1 LEU 10 -2.582 11.221 -1.325
86 2HD1 LEU 10 2HD1 LEU 10 -0.897 11.372 -1.821
87 3HD1 LEU 10 3HD1 LEU 10 -2.096 10.739 -2.950
88 1HD2 LEU 10 1HD2 LEU 10 0.488 9.804 -0.785
89 2HD2 LEU 10 2HD2 LEU 10 0.185 8.092 -1.085
90 3HD2 LEU 10 3HD2 LEU 10 0.360 9.207 -2.440
91 H ALA 11 H ALA 11 -3.148 9.970 2.790
92 HA ALA 11 HA ALA 11 -4.524 12.605 2.367
93 1HB ALA 11 1HB ALA 11 -5.462 9.832 2.338
94 2HB ALA 11 2HB ALA 11 -6.378 10.837 3.460
95 3HB ALA 11 3HB ALA 11 -6.269 11.289 1.759
96 1HN NH2 12 1HN NH2 13 -2.929 13.275 4.183
97 2HN NH2 12 2HN NH2 13 -3.361 12.916 5.785
Start of MODEL 27
1 1H ACE 0 1H ACE 14 -0.552 -9.135 3.028
2 2H ACE 0 2H ACE 14 -2.218 -9.375 2.501
3 3H ACE 0 3H ACE 14 -1.856 -9.172 4.216
4 H ILE 1 H ILE 1 0.110 -7.119 2.433
5 HA ILE 1 HA ILE 1 -0.971 -4.735 3.456
6 HB ILE 1 HB ILE 1 0.879 -5.558 1.292
7 1HG1 ILE 1 1HG1 ILE 1 2.261 -3.787 2.509
8 2HG1 ILE 1 2HG1 ILE 1 0.919 -3.674 3.651
9 1HG2 ILE 1 1HG2 ILE 1 -0.733 -3.096 1.104
10 2HG2 ILE 1 2HG2 ILE 1 1.005 -2.812 1.051
11 3HG2 ILE 1 3HG2 ILE 1 0.250 -3.887 -0.124
12 1HD1 ILE 1 1HD1 ILE 1 1.911 -6.407 3.009
13 2HD1 ILE 1 2HD1 ILE 1 2.955 -5.393 4.005
14 3HD1 ILE 1 3HD1 ILE 1 1.311 -5.757 4.535
15 H ASP 2 H ASP 2 -1.022 -5.243 -0.029
16 HA ASP 2 HA ASP 2 -2.702 -4.842 -1.637
17 1HB ASP 2 1HB ASP 2 -3.752 -6.634 -0.198
18 2HB ASP 2 2HB ASP 2 -4.524 -5.352 0.736
19 H TYR 3 H TYR 3 -4.233 -3.597 1.325
20 HA TYR 3 HA TYR 3 -5.021 -1.148 -0.008
21 1HB TYR 3 1HB TYR 3 -6.128 -0.705 2.075
22 2HB TYR 3 2HB TYR 3 -6.267 -2.429 1.765
23 HD1 TYR 3 HD1 TYR 3 -4.593 0.160 3.776
24 HD2 TYR 3 HD2 TYR 3 -5.091 -4.054 3.125
25 HE1 TYR 3 HE1 TYR 3 -3.506 -0.300 5.952
26 HE2 TYR 3 HE2 TYR 3 -4.000 -4.516 5.303
27 HH TYR 3 HH TYR 3 -3.606 -3.354 7.436
28 H TRP 4 H TRP 4 -2.723 -1.758 2.699
29 HA TRP 4 HA TRP 4 -1.664 0.484 3.584
30 1HB TRP 4 1HB TRP 4 -0.161 -1.640 2.058
31 2HB TRP 4 2HB TRP 4 0.669 -0.381 2.949
32 HD1 TRP 4 HD1 TRP 4 -2.052 -3.059 3.660
33 HE1 TRP 4 HE1 TRP 4 -1.681 -3.945 6.040
34 HE3 TRP 4 HE3 TRP 4 1.883 -0.162 5.060
35 HZ2 TRP 4 HZ2 TRP 4 0.062 -3.496 8.250
36 HZ3 TRP 4 HZ3 TRP 4 2.896 -0.407 7.311
37 HH2 TRP 4 HH2 TRP 4 1.990 -2.073 8.910
38 H LEU 5 H LEU 5 -0.886 -0.501 0.258
39 HA LEU 5 HA LEU 5 0.573 1.637 -0.700
40 1HB LEU 5 1HB LEU 5 0.067 -0.344 -1.974
41 2HB LEU 5 2HB LEU 5 -1.661 -0.005 -1.918
42 HG LEU 5 HG LEU 5 -1.210 2.108 -3.212
43 1HD1 LEU 5 1HD1 LEU 5 1.542 1.070 -2.874
44 2HD1 LEU 5 2HD1 LEU 5 1.152 1.632 -4.500
45 3HD1 LEU 5 3HD1 LEU 5 0.988 2.725 -3.125
46 1HD2 LEU 5 1HD2 LEU 5 -1.415 -0.557 -4.061
47 2HD2 LEU 5 2HD2 LEU 5 -1.707 0.878 -5.044
48 3HD2 LEU 5 3HD2 LEU 5 -0.114 0.121 -5.039
49 H ALA 6 H ALA 6 -3.018 1.470 -0.682
50 HA ALA 6 HA ALA 6 -3.194 4.316 -1.467
51 1HB ALA 6 1HB ALA 6 -5.096 2.013 -1.029
52 2HB ALA 6 2HB ALA 6 -5.697 3.651 -1.286
53 3HB ALA 6 3HB ALA 6 -4.728 2.862 -2.531
54 H HIS 7 H HIS 7 -2.771 2.737 1.461
55 HA HIS 7 HA HIS 7 -4.391 4.799 2.920
56 1HB HIS 7 1HB HIS 7 -3.476 2.072 3.882
57 2HB HIS 7 2HB HIS 7 -4.663 3.124 4.647
58 HD1 HIS 7 HD1 HIS 7 -6.863 1.950 4.334
59 HD2 HIS 7 HD2 HIS 7 -4.596 1.910 0.846
60 HE1 HIS 7 HE1 HIS 7 -8.296 0.881 2.534
61 HE2 HIS 7 HE2 HIS 7 -6.943 0.902 0.405
62 H LYS 8 H LYS 8 -1.739 2.649 3.984
63 HA LYS 8 HA LYS 8 0.256 3.166 5.125
64 1HB LYS 8 1HB LYS 8 -0.074 5.571 3.302
65 2HB LYS 8 2HB LYS 8 1.422 5.138 4.128
66 1HG LYS 8 1HG LYS 8 0.676 2.766 2.903
67 2HG LYS 8 2HG LYS 8 0.241 3.991 1.708
68 1HD LYS 8 1HD LYS 8 2.581 4.986 2.145
69 2HD LYS 8 2HD LYS 8 2.947 3.451 2.934
70 1HE LYS 8 1HE LYS 8 2.670 2.218 0.930
71 2HE LYS 8 2HE LYS 8 1.781 3.537 0.143
72 1HZ LYS 8 1HZ LYS 8 4.428 4.184 1.165
73 2HZ LYS 8 2HZ LYS 8 4.388 3.169 -0.197
74 3HZ LYS 8 3HZ LYS 8 3.660 4.700 -0.260
75 H ALA 9 H ALA 9 1.213 4.798 6.676
76 HA ALA 9 HA ALA 9 -0.559 5.645 8.669
77 1HB ALA 9 1HB ALA 9 2.140 6.700 7.781
78 2HB ALA 9 2HB ALA 9 1.381 7.150 9.308
79 3HB ALA 9 3HB ALA 9 1.828 5.472 9.006
80 H LEU 10 H LEU 10 -2.388 6.730 7.690
81 HA LEU 10 HA LEU 10 -1.782 9.504 6.711
82 1HB LEU 10 1HB LEU 10 -2.569 8.119 4.898
83 2HB LEU 10 2HB LEU 10 -3.876 7.472 5.890
84 HG LEU 10 HG LEU 10 -4.086 10.315 5.937
85 1HD1 LEU 10 1HD1 LEU 10 -3.278 9.149 3.327
86 2HD1 LEU 10 2HD1 LEU 10 -4.659 10.247 3.291
87 3HD1 LEU 10 3HD1 LEU 10 -3.108 10.800 3.924
88 1HD2 LEU 10 1HD2 LEU 10 -5.662 7.956 4.989
89 2HD2 LEU 10 2HD2 LEU 10 -6.087 9.180 6.186
90 3HD2 LEU 10 3HD2 LEU 10 -6.183 9.558 4.465
91 H ALA 11 H ALA 11 -2.413 10.910 8.307
92 HA ALA 11 HA ALA 11 -3.687 11.852 10.066
93 1HB ALA 11 1HB ALA 11 -5.724 10.509 8.268
94 2HB ALA 11 2HB ALA 11 -6.178 11.586 9.588
95 3HB ALA 11 3HB ALA 11 -5.218 12.198 8.241
96 1HN NH2 12 1HN NH2 13 -2.532 9.856 11.334
97 2HN NH2 12 2HN NH2 13 -3.609 8.818 12.137
Start of MODEL 28
1 1H ACE 0 1H ACE 14 -1.910 -9.149 4.213
2 2H ACE 0 2H ACE 14 -0.411 -9.048 3.291
3 3H ACE 0 3H ACE 14 -1.932 -9.387 2.466
4 H ILE 1 H ILE 1 0.235 -7.016 2.736
5 HA ILE 1 HA ILE 1 -0.967 -4.657 3.546
6 HB ILE 1 HB ILE 1 0.954 -5.491 1.450
7 1HG1 ILE 1 1HG1 ILE 1 2.254 -3.640 2.626
8 2HG1 ILE 1 2HG1 ILE 1 0.878 -3.502 3.724
9 1HG2 ILE 1 1HG2 ILE 1 -0.736 -3.092 1.139
10 2HG2 ILE 1 2HG2 ILE 1 0.994 -2.758 1.098
11 3HG2 ILE 1 3HG2 ILE 1 0.289 -3.901 -0.043
12 1HD1 ILE 1 1HD1 ILE 1 1.967 -6.236 3.246
13 2HD1 ILE 1 2HD1 ILE 1 2.937 -5.143 4.234
14 3HD1 ILE 1 3HD1 ILE 1 1.286 -5.536 4.716
15 H ASP 2 H ASP 2 -0.945 -5.293 0.081
16 HA ASP 2 HA ASP 2 -2.609 -5.001 -1.566
17 1HB ASP 2 1HB ASP 2 -4.456 -5.464 0.795
18 2HB ASP 2 2HB ASP 2 -4.818 -5.763 -0.906
19 H TYR 3 H TYR 3 -4.242 -3.681 1.313
20 HA TYR 3 HA TYR 3 -5.051 -1.312 -0.146
21 1HB TYR 3 1HB TYR 3 -6.195 -0.780 1.914
22 2HB TYR 3 2HB TYR 3 -6.343 -2.510 1.632
23 HD1 TYR 3 HD1 TYR 3 -5.075 -4.125 2.985
24 HD2 TYR 3 HD2 TYR 3 -4.828 0.100 3.704
25 HE1 TYR 3 HE1 TYR 3 -4.039 -4.558 5.196
26 HE2 TYR 3 HE2 TYR 3 -3.791 -0.332 5.911
27 HH TYR 3 HH TYR 3 -2.712 -1.967 7.143
28 H TRP 4 H TRP 4 -2.833 -1.729 2.665
29 HA TRP 4 HA TRP 4 -1.834 0.551 3.475
30 1HB TRP 4 1HB TRP 4 -0.250 -1.580 2.044
31 2HB TRP 4 2HB TRP 4 0.532 -0.272 2.910
32 HD1 TRP 4 HD1 TRP 4 -2.117 -3.010 3.641
33 HE1 TRP 4 HE1 TRP 4 -1.787 -3.802 6.062
34 HE3 TRP 4 HE3 TRP 4 1.661 0.083 5.057
35 HZ2 TRP 4 HZ2 TRP 4 -0.134 -3.207 8.308
36 HZ3 TRP 4 HZ3 TRP 4 2.609 -0.044 7.346
37 HH2 TRP 4 HH2 TRP 4 1.714 -1.688 8.975
38 H LEU 5 H LEU 5 -0.928 -0.500 0.195
39 HA LEU 5 HA LEU 5 0.497 1.574 -0.842
40 1HB LEU 5 1HB LEU 5 -0.011 -0.195 -2.267
41 2HB LEU 5 2HB LEU 5 -1.719 -0.175 -1.847
42 HG LEU 5 HG LEU 5 -1.897 2.034 -3.073
43 1HD1 LEU 5 1HD1 LEU 5 0.920 1.234 -3.855
44 2HD1 LEU 5 2HD1 LEU 5 -0.038 2.406 -4.760
45 3HD1 LEU 5 3HD1 LEU 5 0.408 2.737 -3.086
46 1HD2 LEU 5 1HD2 LEU 5 -2.357 -0.365 -3.981
47 2HD2 LEU 5 2HD2 LEU 5 -2.227 0.955 -5.144
48 3HD2 LEU 5 3HD2 LEU 5 -0.866 -0.138 -4.894
49 H ALA 6 H ALA 6 -3.103 1.602 -0.767
50 HA ALA 6 HA ALA 6 -3.115 4.482 -1.442
51 1HB ALA 6 1HB ALA 6 -5.183 2.312 -1.051
52 2HB ALA 6 2HB ALA 6 -5.634 3.990 -1.347
53 3HB ALA 6 3HB ALA 6 -4.708 3.100 -2.556
54 H HIS 7 H HIS 7 -2.597 2.921 1.406
55 HA HIS 7 HA HIS 7 -4.203 4.924 2.966
56 1HB HIS 7 1HB HIS 7 -3.273 2.188 3.880
57 2HB HIS 7 2HB HIS 7 -4.484 3.217 4.639
58 HD1 HIS 7 HD1 HIS 7 -6.673 2.034 4.305
59 HD2 HIS 7 HD2 HIS 7 -4.368 1.992 0.841
60 HE1 HIS 7 HE1 HIS 7 -8.079 0.931 2.501
61 HE2 HIS 7 HE2 HIS 7 -6.693 0.930 0.390
62 H LYS 8 H LYS 8 -1.112 3.221 2.647
63 HA LYS 8 HA LYS 8 0.061 4.681 4.929
64 1HB LYS 8 1HB LYS 8 2.006 3.276 4.406
65 2HB LYS 8 2HB LYS 8 0.544 2.288 4.404
66 1HG LYS 8 1HG LYS 8 1.198 1.608 2.346
67 2HG LYS 8 2HG LYS 8 0.672 3.199 1.793
68 1HD LYS 8 1HD LYS 8 2.805 3.551 1.144
69 2HD LYS 8 2HD LYS 8 3.212 3.657 2.857
70 1HE LYS 8 1HE LYS 8 3.045 0.973 1.475
71 2HE LYS 8 2HE LYS 8 4.537 1.935 1.443
72 1HZ LYS 8 1HZ LYS 8 3.084 1.550 3.977
73 2HZ LYS 8 2HZ LYS 8 4.127 0.332 3.416
74 3HZ LYS 8 3HZ LYS 8 4.727 1.891 3.728
75 H ALA 9 H ALA 9 -0.874 6.047 2.366
76 HA ALA 9 HA ALA 9 1.656 7.044 1.195
77 1HB ALA 9 1HB ALA 9 -0.423 6.486 -0.115
78 2HB ALA 9 2HB ALA 9 -1.234 7.827 0.693
79 3HB ALA 9 3HB ALA 9 0.141 8.138 -0.366
80 H LEU 10 H LEU 10 -0.452 7.832 3.767
81 HA LEU 10 HA LEU 10 0.581 10.649 3.828
82 1HB LEU 10 1HB LEU 10 -1.889 10.276 3.491
83 2HB LEU 10 2HB LEU 10 -1.934 9.484 5.066
84 HG LEU 10 HG LEU 10 -2.562 11.951 5.068
85 1HD1 LEU 10 1HD1 LEU 10 -1.204 10.415 6.915
86 2HD1 LEU 10 2HD1 LEU 10 -0.182 11.847 6.790
87 3HD1 LEU 10 3HD1 LEU 10 -1.882 12.012 7.230
88 1HD2 LEU 10 1HD2 LEU 10 -0.659 12.473 3.406
89 2HD2 LEU 10 2HD2 LEU 10 -0.869 13.591 4.754
90 3HD2 LEU 10 3HD2 LEU 10 0.418 12.386 4.801
91 H ALA 11 H ALA 11 -0.130 7.736 5.735
92 HA ALA 11 HA ALA 11 1.869 8.642 7.753
93 1HB ALA 11 1HB ALA 11 -1.055 8.390 8.036
94 2HB ALA 11 2HB ALA 11 -0.142 7.562 9.296
95 3HB ALA 11 3HB ALA 11 0.093 9.289 9.028
96 1HN NH2 12 1HN NH2 13 2.992 6.837 8.692
97 2HN NH2 12 2HN NH2 13 2.680 5.222 8.271
Start of MODEL 29
1 1H ACE 0 1H ACE 14 -1.202 -9.333 3.949
2 2H ACE 0 2H ACE 14 -0.512 -9.364 2.326
3 3H ACE 0 3H ACE 14 -2.244 -9.607 2.552
4 H ILE 1 H ILE 1 0.316 -7.235 2.386
5 HA ILE 1 HA ILE 1 -0.832 -4.909 3.347
6 HB ILE 1 HB ILE 1 0.989 -5.670 1.140
7 1HG1 ILE 1 1HG1 ILE 1 0.994 -3.740 3.470
8 2HG1 ILE 1 2HG1 ILE 1 1.887 -5.256 3.321
9 1HG2 ILE 1 1HG2 ILE 1 -0.727 -3.269 0.957
10 2HG2 ILE 1 2HG2 ILE 1 0.991 -2.923 0.830
11 3HG2 ILE 1 3HG2 ILE 1 0.237 -4.053 -0.289
12 1HD1 ILE 1 1HD1 ILE 1 2.864 -4.018 1.162
13 2HD1 ILE 1 2HD1 ILE 1 2.452 -2.589 2.110
14 3HD1 ILE 1 3HD1 ILE 1 3.570 -3.788 2.762
15 H ASP 2 H ASP 2 -1.003 -5.430 -0.139
16 HA ASP 2 HA ASP 2 -2.751 -5.065 -1.683
17 1HB ASP 2 1HB ASP 2 -3.871 -6.258 0.754
18 2HB ASP 2 2HB ASP 2 -5.058 -5.341 -0.173
19 H TYR 3 H TYR 3 -4.233 -3.831 1.306
20 HA TYR 3 HA TYR 3 -5.097 -1.409 -0.024
21 1HB TYR 3 1HB TYR 3 -6.116 -0.945 2.125
22 2HB TYR 3 2HB TYR 3 -6.304 -2.659 1.771
23 HD1 TYR 3 HD1 TYR 3 -4.514 -0.168 3.816
24 HD2 TYR 3 HD2 TYR 3 -5.101 -4.350 3.031
25 HE1 TYR 3 HE1 TYR 3 -3.384 -0.726 5.950
26 HE2 TYR 3 HE2 TYR 3 -3.966 -4.908 5.164
27 HH TYR 3 HH TYR 3 -3.611 -3.017 7.596
28 H TRP 4 H TRP 4 -2.636 -2.029 2.507
29 HA TRP 4 HA TRP 4 -1.674 0.305 3.393
30 1HB TRP 4 1HB TRP 4 -0.132 -1.820 1.911
31 2HB TRP 4 2HB TRP 4 0.670 -0.521 2.766
32 HD1 TRP 4 HD1 TRP 4 -1.950 -3.279 3.550
33 HE1 TRP 4 HE1 TRP 4 -1.516 -4.106 5.942
34 HE3 TRP 4 HE3 TRP 4 1.846 -0.169 4.866
35 HZ2 TRP 4 HZ2 TRP 4 0.210 -3.528 8.130
36 HZ3 TRP 4 HZ3 TRP 4 2.881 -0.317 7.120
37 HH2 TRP 4 HH2 TRP 4 2.066 -1.997 8.756
38 H LEU 5 H LEU 5 -1.205 -0.733 0.026
39 HA LEU 5 HA LEU 5 0.334 1.177 -1.156
40 1HB LEU 5 1HB LEU 5 -0.600 -0.411 -2.570
41 2HB LEU 5 2HB LEU 5 -2.205 -0.241 -1.866
42 HG LEU 5 HG LEU 5 -2.350 2.032 -2.953
43 1HD1 LEU 5 1HD1 LEU 5 0.366 1.703 -3.315
44 2HD1 LEU 5 2HD1 LEU 5 -0.273 1.328 -4.916
45 3HD1 LEU 5 3HD1 LEU 5 -0.629 2.884 -4.166
46 1HD2 LEU 5 1HD2 LEU 5 -3.042 -0.367 -3.903
47 2HD2 LEU 5 2HD2 LEU 5 -3.217 1.088 -4.884
48 3HD2 LEU 5 3HD2 LEU 5 -1.825 0.030 -5.115
49 H ALA 6 H ALA 6 -3.156 1.652 -0.469
50 HA ALA 6 HA ALA 6 -2.891 4.554 -1.000
51 1HB ALA 6 1HB ALA 6 -5.218 2.771 -0.200
52 2HB ALA 6 2HB ALA 6 -5.359 4.461 -0.682
53 3HB ALA 6 3HB ALA 6 -4.810 3.255 -1.845
54 H HIS 7 H HIS 7 -5.187 4.666 1.170
55 HA HIS 7 HA HIS 7 -5.192 5.678 3.314
56 1HB HIS 7 1HB HIS 7 -3.602 3.292 4.193
57 2HB HIS 7 2HB HIS 7 -5.091 3.944 4.850
58 HD1 HIS 7 HD1 HIS 7 -7.127 2.614 4.286
59 HD2 HIS 7 HD2 HIS 7 -4.113 2.084 1.458
60 HE1 HIS 7 HE1 HIS 7 -7.979 0.887 2.633
61 HE2 HIS 7 HE2 HIS 7 -6.161 0.577 0.899
62 H LYS 8 H LYS 8 -2.076 4.059 3.950
63 HA LYS 8 HA LYS 8 -0.077 5.008 4.751
64 1HB LYS 8 1HB LYS 8 -0.865 6.782 2.421
65 2HB LYS 8 2HB LYS 8 0.752 6.726 3.125
66 1HG LYS 8 1HG LYS 8 -0.276 4.061 2.519
67 2HG LYS 8 2HG LYS 8 -0.183 5.085 1.086
68 1HD LYS 8 1HD LYS 8 1.951 3.989 1.316
69 2HD LYS 8 2HD LYS 8 2.178 5.676 1.779
70 1HE LYS 8 1HE LYS 8 3.265 4.116 3.400
71 2HE LYS 8 2HE LYS 8 1.966 5.049 4.169
72 1HZ LYS 8 1HZ LYS 8 1.280 2.533 2.830
73 2HZ LYS 8 2HZ LYS 8 2.021 2.448 4.356
74 3HZ LYS 8 3HZ LYS 8 0.548 3.274 4.168
75 H ALA 9 H ALA 9 0.098 8.088 4.139
76 HA ALA 9 HA ALA 9 -0.006 9.191 6.634
77 1HB ALA 9 1HB ALA 9 -0.780 10.257 3.922
78 2HB ALA 9 2HB ALA 9 -0.772 11.310 5.338
79 3HB ALA 9 3HB ALA 9 0.716 10.517 4.820
80 H LEU 10 H LEU 10 -2.820 8.299 4.707
81 HA LEU 10 HA LEU 10 -4.918 9.761 5.736
82 1HB LEU 10 1HB LEU 10 -4.467 6.956 4.893
83 2HB LEU 10 2HB LEU 10 -5.945 7.240 5.808
84 HG LEU 10 HG LEU 10 -6.382 7.524 3.413
85 1HD1 LEU 10 1HD1 LEU 10 -7.030 9.313 5.425
86 2HD1 LEU 10 2HD1 LEU 10 -6.407 10.362 4.152
87 3HD1 LEU 10 3HD1 LEU 10 -7.757 9.277 3.818
88 1HD2 LEU 10 1HD2 LEU 10 -3.991 9.330 3.643
89 2HD2 LEU 10 2HD2 LEU 10 -4.363 8.131 2.406
90 3HD2 LEU 10 3HD2 LEU 10 -5.217 9.674 2.423
91 H ALA 11 H ALA 11 -3.753 6.744 7.301
92 HA ALA 11 HA ALA 11 -3.995 6.029 9.549
93 1HB ALA 11 1HB ALA 11 -2.222 7.827 9.523
94 2HB ALA 11 2HB ALA 11 -3.470 8.987 9.981
95 3HB ALA 11 3HB ALA 11 -3.050 7.666 11.072
96 1HN NH2 12 1HN NH2 13 -6.561 6.305 8.566
97 2HN NH2 12 2HN NH2 13 -7.564 7.105 9.678
Start of MODEL 30
1 1H ACE 0 1H ACE 14 -2.041 -9.492 2.632
2 2H ACE 0 2H ACE 14 -1.682 -9.176 4.330
3 3H ACE 0 3H ACE 14 -0.388 -9.131 3.131
4 H ILE 1 H ILE 1 0.246 -7.040 2.860
5 HA ILE 1 HA ILE 1 -1.063 -4.713 3.586
6 HB ILE 1 HB ILE 1 0.971 -5.493 1.565
7 1HG1 ILE 1 1HG1 ILE 1 0.768 -3.570 3.895
8 2HG1 ILE 1 2HG1 ILE 1 1.676 -5.082 3.822
9 1HG2 ILE 1 1HG2 ILE 1 -0.763 -3.136 1.234
10 2HG2 ILE 1 2HG2 ILE 1 0.945 -2.727 1.308
11 3HG2 ILE 1 3HG2 ILE 1 0.365 -3.863 0.095
12 1HD1 ILE 1 1HD1 ILE 1 2.237 -2.656 2.096
13 2HD1 ILE 1 2HD1 ILE 1 3.126 -3.069 3.562
14 3HD1 ILE 1 3HD1 ILE 1 3.187 -4.140 2.162
15 H ASP 2 H ASP 2 -0.833 -5.297 0.123
16 HA ASP 2 HA ASP 2 -2.427 -5.059 -1.603
17 1HB ASP 2 1HB ASP 2 -4.416 -5.565 0.626
18 2HB ASP 2 2HB ASP 2 -4.604 -5.946 -1.086
19 H TYR 3 H TYR 3 -4.202 -3.803 1.226
20 HA TYR 3 HA TYR 3 -5.041 -1.461 -0.260
21 1HB TYR 3 1HB TYR 3 -6.260 -0.952 1.765
22 2HB TYR 3 2HB TYR 3 -6.362 -2.684 1.472
23 HD1 TYR 3 HD1 TYR 3 -4.917 -0.049 3.585
24 HD2 TYR 3 HD2 TYR 3 -5.168 -4.280 2.889
25 HE1 TYR 3 HE1 TYR 3 -3.961 -0.474 5.831
26 HE2 TYR 3 HE2 TYR 3 -4.208 -4.704 5.136
27 HH TYR 3 HH TYR 3 -2.973 -2.085 7.131
28 H TRP 4 H TRP 4 -2.930 -1.785 2.637
29 HA TRP 4 HA TRP 4 -2.015 0.508 3.479
30 1HB TRP 4 1HB TRP 4 -0.330 -1.571 2.092
31 2HB TRP 4 2HB TRP 4 0.388 -0.251 2.992
32 HD1 TRP 4 HD1 TRP 4 -2.224 -3.057 3.626
33 HE1 TRP 4 HE1 TRP 4 -1.944 -3.855 6.052
34 HE3 TRP 4 HE3 TRP 4 1.443 0.106 5.163
35 HZ2 TRP 4 HZ2 TRP 4 -0.370 -3.234 8.350
36 HZ3 TRP 4 HZ3 TRP 4 2.328 -0.007 7.479
37 HH2 TRP 4 HH2 TRP 4 1.423 -1.679 9.075
38 H LEU 5 H LEU 5 -0.985 -0.494 0.222
39 HA LEU 5 HA LEU 5 0.445 1.587 -0.767
40 1HB LEU 5 1HB LEU 5 -0.028 -0.144 -2.236
41 2HB LEU 5 2HB LEU 5 -1.736 -0.169 -1.816
42 HG LEU 5 HG LEU 5 -1.957 2.056 -3.016
43 1HD1 LEU 5 1HD1 LEU 5 0.815 1.282 -3.981
44 2HD1 LEU 5 2HD1 LEU 5 -0.158 2.603 -4.626
45 3HD1 LEU 5 3HD1 LEU 5 0.432 2.672 -2.965
46 1HD2 LEU 5 1HD2 LEU 5 -2.267 -0.429 -3.923
47 2HD2 LEU 5 2HD2 LEU 5 -2.407 0.954 -5.008
48 3HD2 LEU 5 3HD2 LEU 5 -0.908 0.026 -4.952
49 H ALA 6 H ALA 6 -3.158 1.648 -0.685
50 HA ALA 6 HA ALA 6 -3.145 4.521 -1.393
51 1HB ALA 6 1HB ALA 6 -4.726 2.474 -2.076
52 2HB ALA 6 2HB ALA 6 -5.600 2.997 -0.635
53 3HB ALA 6 3HB ALA 6 -5.348 4.121 -1.971
54 H HIS 7 H HIS 7 -2.386 3.204 1.414
55 HA HIS 7 HA HIS 7 -4.068 5.106 3.018
56 1HB HIS 7 1HB HIS 7 -2.932 2.473 3.991
57 2HB HIS 7 2HB HIS 7 -4.209 3.436 4.727
58 HD1 HIS 7 HD1 HIS 7 -6.308 2.082 4.488
59 HD2 HIS 7 HD2 HIS 7 -4.049 2.031 0.992
60 HE1 HIS 7 HE1 HIS 7 -7.652 0.786 2.767
61 HE2 HIS 7 HE2 HIS 7 -6.294 0.773 0.636
62 H LYS 8 H LYS 8 -0.910 3.591 2.523
63 HA LYS 8 HA LYS 8 0.312 5.121 4.729
64 1HB LYS 8 1HB LYS 8 2.309 3.855 4.070
65 2HB LYS 8 2HB LYS 8 0.922 2.767 4.150
66 1HG LYS 8 1HG LYS 8 0.684 2.728 1.781
67 2HG LYS 8 2HG LYS 8 1.760 4.111 1.575
68 1HD LYS 8 1HD LYS 8 2.847 1.685 2.943
69 2HD LYS 8 2HD LYS 8 2.632 1.623 1.192
70 1HE LYS 8 1HE LYS 8 3.825 4.030 1.358
71 2HE LYS 8 2HE LYS 8 4.524 3.273 2.803
72 1HZ LYS 8 1HZ LYS 8 4.841 1.252 1.294
73 2HZ LYS 8 2HZ LYS 8 4.627 2.335 0.002
74 3HZ LYS 8 3HZ LYS 8 5.909 2.558 1.089
75 H ALA 9 H ALA 9 -0.861 6.312 2.126
76 HA ALA 9 HA ALA 9 1.523 7.589 0.920
77 1HB ALA 9 1HB ALA 9 -1.442 7.462 0.409
78 2HB ALA 9 2HB ALA 9 -0.473 8.707 -0.380
79 3HB ALA 9 3HB ALA 9 -0.116 7.003 -0.659
80 H LEU 10 H LEU 10 -1.020 8.274 3.220
81 HA LEU 10 HA LEU 10 -0.391 11.179 3.252
82 1HB LEU 10 1HB LEU 10 -2.700 9.789 3.420
83 2HB LEU 10 2HB LEU 10 -2.311 9.894 5.137
84 HG LEU 10 HG LEU 10 -3.631 11.830 4.619
85 1HD1 LEU 10 1HD1 LEU 10 -0.695 12.598 4.611
86 2HD1 LEU 10 2HD1 LEU 10 -2.032 13.665 5.043
87 3HD1 LEU 10 3HD1 LEU 10 -1.665 12.261 6.045
88 1HD2 LEU 10 1HD2 LEU 10 -2.121 11.681 2.111
89 2HD2 LEU 10 2HD2 LEU 10 -3.702 12.395 2.425
90 3HD2 LEU 10 3HD2 LEU 10 -2.236 13.324 2.742
91 H ALA 11 H ALA 11 0.845 8.414 4.647
92 HA ALA 11 HA ALA 11 2.331 8.119 6.467
93 1HB ALA 11 1HB ALA 11 2.391 10.851 5.671
94 2HB ALA 11 2HB ALA 11 2.389 10.829 7.434
95 3HB ALA 11 3HB ALA 11 3.638 9.959 6.544
96 1HN NH2 12 1HN NH2 13 1.632 7.268 8.447
97 2HN NH2 12 2HN NH2 13 0.406 7.926 9.419
Start of MODEL 31
1 1H ACE 0 1H ACE 14 -0.411 -9.173 2.277
2 2H ACE 0 2H ACE 14 -2.061 -9.508 2.802
3 3H ACE 0 3H ACE 14 -0.821 -9.117 3.992
4 H ILE 1 H ILE 1 0.395 -6.916 2.767
5 HA ILE 1 HA ILE 1 -1.081 -4.727 3.585
6 HB ILE 1 HB ILE 1 1.112 -5.277 1.683
7 1HG1 ILE 1 1HG1 ILE 1 2.068 -3.322 3.015
8 2HG1 ILE 1 2HG1 ILE 1 0.575 -3.363 3.958
9 1HG2 ILE 1 1HG2 ILE 1 -0.758 -3.030 1.221
10 2HG2 ILE 1 2HG2 ILE 1 0.936 -2.559 1.345
11 3HG2 ILE 1 3HG2 ILE 1 0.434 -3.738 0.135
12 1HD1 ILE 1 1HD1 ILE 1 1.011 -5.758 4.485
13 2HD1 ILE 1 2HD1 ILE 1 2.545 -5.645 3.622
14 3HD1 ILE 1 3HD1 ILE 1 2.286 -4.695 5.085
15 H ASP 2 H ASP 2 -0.705 -5.207 0.109
16 HA ASP 2 HA ASP 2 -2.219 -4.939 -1.674
17 1HB ASP 2 1HB ASP 2 -3.677 -6.196 0.589
18 2HB ASP 2 2HB ASP 2 -4.685 -5.521 -0.692
19 H TYR 3 H TYR 3 -4.234 -3.894 1.082
20 HA TYR 3 HA TYR 3 -5.069 -1.544 -0.396
21 1HB TYR 3 1HB TYR 3 -6.386 -1.089 1.616
22 2HB TYR 3 2HB TYR 3 -6.518 -2.785 1.167
23 HD1 TYR 3 HD1 TYR 3 -5.379 -4.531 2.482
24 HD2 TYR 3 HD2 TYR 3 -5.225 -0.391 3.613
25 HE1 TYR 3 HE1 TYR 3 -4.590 -5.174 4.743
26 HE2 TYR 3 HE2 TYR 3 -4.442 -1.034 5.873
27 HH TYR 3 HH TYR 3 -4.511 -2.968 7.352
28 H TRP 4 H TRP 4 -3.149 -1.884 2.638
29 HA TRP 4 HA TRP 4 -2.348 0.458 3.532
30 1HB TRP 4 1HB TRP 4 -0.496 -1.590 2.311
31 2HB TRP 4 2HB TRP 4 0.083 -0.267 3.300
32 HD1 TRP 4 HD1 TRP 4 -2.428 -3.205 3.590
33 HE1 TRP 4 HE1 TRP 4 -2.366 -4.051 6.017
34 HE3 TRP 4 HE3 TRP 4 0.828 0.148 5.601
35 HZ2 TRP 4 HZ2 TRP 4 -1.109 -3.395 8.485
36 HZ3 TRP 4 HZ3 TRP 4 1.448 0.023 8.001
37 HH2 TRP 4 HH2 TRP 4 0.480 -1.747 9.447
38 H LEU 5 H LEU 5 -1.151 -0.627 0.372
39 HA LEU 5 HA LEU 5 0.387 1.374 -0.602
40 1HB LEU 5 1HB LEU 5 -0.513 -0.677 -1.730
41 2HB LEU 5 2HB LEU 5 -2.032 0.160 -1.994
42 HG LEU 5 HG LEU 5 -1.190 0.920 -3.942
43 1HD1 LEU 5 1HD1 LEU 5 0.802 2.301 -2.128
44 2HD1 LEU 5 2HD1 LEU 5 0.754 2.567 -3.869
45 3HD1 LEU 5 3HD1 LEU 5 -0.640 2.989 -2.874
46 1HD2 LEU 5 1HD2 LEU 5 1.343 -0.339 -2.896
47 2HD2 LEU 5 2HD2 LEU 5 0.264 -0.930 -4.158
48 3HD2 LEU 5 3HD2 LEU 5 1.294 0.469 -4.463
49 H ALA 6 H ALA 6 -3.204 1.572 -0.516
50 HA ALA 6 HA ALA 6 -3.115 4.413 -1.339
51 1HB ALA 6 1HB ALA 6 -4.862 2.211 -1.576
52 2HB ALA 6 2HB ALA 6 -5.706 3.389 -0.570
53 3HB ALA 6 3HB ALA 6 -5.130 3.850 -2.172
54 H HIS 7 H HIS 7 -2.226 3.397 1.495
55 HA HIS 7 HA HIS 7 -3.912 5.374 2.996
56 1HB HIS 7 1HB HIS 7 -2.865 2.857 4.285
57 2HB HIS 7 2HB HIS 7 -4.237 3.848 4.765
58 HD1 HIS 7 HD1 HIS 7 -6.332 2.505 4.404
59 HD2 HIS 7 HD2 HIS 7 -3.569 1.923 1.352
60 HE1 HIS 7 HE1 HIS 7 -7.415 0.923 2.731
61 HE2 HIS 7 HE2 HIS 7 -5.742 0.577 0.869
62 H LYS 8 H LYS 8 -0.941 3.380 3.221
63 HA LYS 8 HA LYS 8 0.448 4.900 5.146
64 1HB LYS 8 1HB LYS 8 2.454 3.871 4.043
65 2HB LYS 8 2HB LYS 8 1.155 2.713 4.327
66 1HG LYS 8 1HG LYS 8 0.389 3.024 1.984
67 2HG LYS 8 2HG LYS 8 1.735 4.129 1.708
68 1HD LYS 8 1HD LYS 8 2.530 1.551 2.887
69 2HD LYS 8 2HD LYS 8 1.831 1.417 1.274
70 1HE LYS 8 1HE LYS 8 3.474 3.559 0.904
71 2HE LYS 8 2HE LYS 8 4.397 2.643 2.112
72 1HZ LYS 8 1HZ LYS 8 3.136 1.086 0.001
73 2HZ LYS 8 2HZ LYS 8 4.443 2.060 -0.481
74 3HZ LYS 8 3HZ LYS 8 4.653 0.890 0.734
75 H ALA 9 H ALA 9 2.818 5.778 3.954
76 HA ALA 9 HA ALA 9 2.475 8.449 3.372
77 1HB ALA 9 1HB ALA 9 4.447 6.338 2.693
78 2HB ALA 9 2HB ALA 9 4.569 7.824 1.752
79 3HB ALA 9 3HB ALA 9 4.693 7.881 3.510
80 H LEU 10 H LEU 10 3.145 6.189 0.683
81 HA LEU 10 HA LEU 10 2.355 6.195 -1.544
82 1HB LEU 10 1HB LEU 10 0.279 5.670 -0.355
83 2HB LEU 10 2HB LEU 10 -0.008 7.383 -0.053
84 HG LEU 10 HG LEU 10 0.247 7.501 -2.713
85 1HD1 LEU 10 1HD1 LEU 10 0.271 4.722 -2.205
86 2HD1 LEU 10 2HD1 LEU 10 -1.325 5.080 -2.864
87 3HD1 LEU 10 3HD1 LEU 10 0.122 5.516 -3.772
88 1HD2 LEU 10 1HD2 LEU 10 -1.982 7.177 -0.838
89 2HD2 LEU 10 2HD2 LEU 10 -1.800 8.312 -2.174
90 3HD2 LEU 10 3HD2 LEU 10 -2.394 6.680 -2.479
91 H ALA 11 H ALA 11 0.544 9.084 -0.576
92 HA ALA 11 HA ALA 11 1.486 10.641 -2.800
93 1HB ALA 11 1HB ALA 11 -0.511 10.737 -0.880
94 2HB ALA 11 2HB ALA 11 0.516 12.104 -0.445
95 3HB ALA 11 3HB ALA 11 -0.179 12.003 -2.063
96 1HN NH2 12 1HN NH2 13 3.584 11.488 -2.957
97 2HN NH2 12 2HN NH2 13 4.517 12.042 -1.652
Start of MODEL 32
1 1H ACE 0 1H ACE 14 -0.423 -9.252 2.422
2 2H ACE 0 2H ACE 14 -2.148 -9.585 2.579
3 3H ACE 0 3H ACE 14 -1.177 -9.265 4.017
4 H ILE 1 H ILE 1 0.309 -7.061 2.712
5 HA ILE 1 HA ILE 1 -1.112 -4.835 3.546
6 HB ILE 1 HB ILE 1 1.055 -5.425 1.618
7 1HG1 ILE 1 1HG1 ILE 1 2.089 -3.544 2.992
8 2HG1 ILE 1 2HG1 ILE 1 0.602 -3.545 3.943
9 1HG2 ILE 1 1HG2 ILE 1 -0.761 -3.123 1.232
10 2HG2 ILE 1 2HG2 ILE 1 0.941 -2.688 1.361
11 3HG2 ILE 1 3HG2 ILE 1 0.413 -3.825 0.121
12 1HD1 ILE 1 1HD1 ILE 1 0.950 -5.991 4.377
13 2HD1 ILE 1 2HD1 ILE 1 2.511 -5.870 3.564
14 3HD1 ILE 1 3HD1 ILE 1 2.221 -4.973 5.054
15 H ASP 2 H ASP 2 -0.748 -5.283 0.068
16 HA ASP 2 HA ASP 2 -2.275 -4.998 -1.707
17 1HB ASP 2 1HB ASP 2 -4.263 -5.705 0.474
18 2HB ASP 2 2HB ASP 2 -4.509 -5.879 -1.263
19 H TYR 3 H TYR 3 -4.231 -3.896 1.067
20 HA TYR 3 HA TYR 3 -5.026 -1.514 -0.382
21 1HB TYR 3 1HB TYR 3 -6.330 -1.062 1.640
22 2HB TYR 3 2HB TYR 3 -6.487 -2.751 1.175
23 HD1 TYR 3 HD1 TYR 3 -5.334 -4.525 2.461
24 HD2 TYR 3 HD2 TYR 3 -5.187 -0.404 3.658
25 HE1 TYR 3 HE1 TYR 3 -4.542 -5.203 4.711
26 HE2 TYR 3 HE2 TYR 3 -4.400 -1.081 5.906
27 HH TYR 3 HH TYR 3 -4.730 -3.929 7.181
28 H TRP 4 H TRP 4 -3.127 -1.896 2.651
29 HA TRP 4 HA TRP 4 -2.280 0.369 3.611
30 1HB TRP 4 1HB TRP 4 -0.482 -1.644 2.266
31 2HB TRP 4 2HB TRP 4 0.150 -0.359 3.277
32 HD1 TRP 4 HD1 TRP 4 -2.409 -3.257 3.552
33 HE1 TRP 4 HE1 TRP 4 -2.329 -4.155 5.961
34 HE3 TRP 4 HE3 TRP 4 0.949 -0.020 5.575
35 HZ2 TRP 4 HZ2 TRP 4 -1.015 -3.575 8.426
36 HZ3 TRP 4 HZ3 TRP 4 1.608 -0.205 7.959
37 HH2 TRP 4 HH2 TRP 4 0.628 -1.982 9.387
38 H LEU 5 H LEU 5 -0.976 -0.518 0.418
39 HA LEU 5 HA LEU 5 0.475 1.636 -0.376
40 1HB LEU 5 1HB LEU 5 0.189 -0.091 -1.910
41 2HB LEU 5 2HB LEU 5 -1.559 -0.126 -1.695
42 HG LEU 5 HG LEU 5 -1.663 2.112 -2.857
43 1HD1 LEU 5 1HD1 LEU 5 0.970 2.302 -2.373
44 2HD1 LEU 5 2HD1 LEU 5 1.051 1.574 -3.977
45 3HD1 LEU 5 3HD1 LEU 5 0.215 3.110 -3.747
46 1HD2 LEU 5 1HD2 LEU 5 -0.498 -0.290 -4.296
47 2HD2 LEU 5 2HD2 LEU 5 -2.205 0.104 -4.091
48 3HD2 LEU 5 3HD2 LEU 5 -1.187 1.104 -5.129
49 H ALA 6 H ALA 6 -3.118 1.590 -0.435
50 HA ALA 6 HA ALA 6 -3.180 4.429 -1.259
51 1HB ALA 6 1HB ALA 6 -4.879 2.084 -1.302
52 2HB ALA 6 2HB ALA 6 -5.756 3.470 -0.654
53 3HB ALA 6 3HB ALA 6 -5.011 3.566 -2.249
54 H HIS 7 H HIS 7 -2.253 3.527 1.563
55 HA HIS 7 HA HIS 7 -4.107 5.358 3.047
56 1HB HIS 7 1HB HIS 7 -2.859 2.903 4.294
57 2HB HIS 7 2HB HIS 7 -4.268 3.809 4.838
58 HD1 HIS 7 HD1 HIS 7 -6.351 2.470 4.440
59 HD2 HIS 7 HD2 HIS 7 -3.554 1.912 1.415
60 HE1 HIS 7 HE1 HIS 7 -7.400 0.866 2.768
61 HE2 HIS 7 HE2 HIS 7 -5.705 0.533 0.921
62 H LYS 8 H LYS 8 -2.256 4.462 5.429
63 HA LYS 8 HA LYS 8 -0.285 5.262 6.437
64 1HB LYS 8 1HB LYS 8 0.627 5.789 3.600
65 2HB LYS 8 2HB LYS 8 1.619 5.379 4.997
66 1HG LYS 8 1HG LYS 8 0.758 3.134 5.054
67 2HG LYS 8 2HG LYS 8 -0.478 3.517 3.854
68 1HD LYS 8 1HD LYS 8 1.044 3.565 2.099
69 2HD LYS 8 2HD LYS 8 2.402 3.961 3.153
70 1HE LYS 8 1HE LYS 8 1.808 1.541 4.168
71 2HE LYS 8 2HE LYS 8 1.228 1.296 2.507
72 1HZ LYS 8 1HZ LYS 8 3.330 2.183 1.687
73 2HZ LYS 8 2HZ LYS 8 3.893 2.369 3.275
74 3HZ LYS 8 3HZ LYS 8 3.593 0.815 2.659
75 H ALA 9 H ALA 9 1.194 7.344 6.320
76 HA ALA 9 HA ALA 9 -0.436 9.654 6.652
77 1HB ALA 9 1HB ALA 9 1.961 9.031 7.463
78 2HB ALA 9 2HB ALA 9 2.491 9.705 5.922
79 3HB ALA 9 3HB ALA 9 1.631 10.720 7.079
80 H LEU 10 H LEU 10 -1.667 9.467 4.534
81 HA LEU 10 HA LEU 10 -0.159 10.812 2.314
82 1HB LEU 10 1HB LEU 10 -1.383 8.287 2.435
83 2HB LEU 10 2HB LEU 10 -2.510 9.290 1.522
84 HG LEU 10 HG LEU 10 -0.831 8.201 0.048
85 1HD1 LEU 10 1HD1 LEU 10 -1.810 10.622 -0.246
86 2HD1 LEU 10 2HD1 LEU 10 -0.156 11.129 0.101
87 3HD1 LEU 10 3HD1 LEU 10 -0.487 10.088 -1.285
88 1HD2 LEU 10 1HD2 LEU 10 0.927 9.015 2.142
89 2HD2 LEU 10 2HD2 LEU 10 1.325 8.097 0.690
90 3HD2 LEU 10 3HD2 LEU 10 1.426 9.857 0.676
91 H ALA 11 H ALA 11 -3.565 10.132 3.222
92 HA ALA 11 HA ALA 11 -5.430 11.582 3.337
93 1HB ALA 11 1HB ALA 11 -3.149 12.845 4.452
94 2HB ALA 11 2HB ALA 11 -3.979 14.071 3.494
95 3HB ALA 11 3HB ALA 11 -4.841 13.219 4.775
96 1HN NH2 12 1HN NH2 13 -6.688 12.480 1.655
97 2HN NH2 12 2HN NH2 13 -6.055 13.179 0.244
Start of MODEL 33
1 1H ACE 0 1H ACE 14 -2.170 -9.457 2.538
2 2H ACE 0 2H ACE 14 -1.695 -9.179 4.213
3 3H ACE 0 3H ACE 14 -0.480 -9.152 2.936
4 H ILE 1 H ILE 1 0.206 -7.066 2.716
5 HA ILE 1 HA ILE 1 -1.034 -4.727 3.528
6 HB ILE 1 HB ILE 1 0.944 -5.509 1.461
7 1HG1 ILE 1 1HG1 ILE 1 2.218 -3.703 2.735
8 2HG1 ILE 1 2HG1 ILE 1 0.817 -3.605 3.805
9 1HG2 ILE 1 1HG2 ILE 1 -0.742 -3.106 1.192
10 2HG2 ILE 1 2HG2 ILE 1 0.984 -2.756 1.224
11 3HG2 ILE 1 3HG2 ILE 1 0.331 -3.859 0.014
12 1HD1 ILE 1 1HD1 ILE 1 2.235 -6.210 3.219
13 2HD1 ILE 1 2HD1 ILE 1 2.678 -5.169 4.572
14 3HD1 ILE 1 3HD1 ILE 1 1.065 -5.879 4.496
15 H ASP 2 H ASP 2 -0.895 -5.262 0.052
16 HA ASP 2 HA ASP 2 -2.516 -4.951 -1.635
17 1HB ASP 2 1HB ASP 2 -3.559 -6.757 -0.183
18 2HB ASP 2 2HB ASP 2 -4.448 -5.477 0.643
19 H TYR 3 H TYR 3 -4.222 -3.718 1.242
20 HA TYR 3 HA TYR 3 -5.029 -1.324 -0.175
21 1HB TYR 3 1HB TYR 3 -6.228 -0.859 1.866
22 2HB TYR 3 2HB TYR 3 -6.340 -2.586 1.551
23 HD1 TYR 3 HD1 TYR 3 -5.023 -4.197 2.882
24 HD2 TYR 3 HD2 TYR 3 -4.972 0.012 3.728
25 HE1 TYR 3 HE1 TYR 3 -4.028 -4.655 5.106
26 HE2 TYR 3 HE2 TYR 3 -3.978 -0.444 5.951
27 HH TYR 3 HH TYR 3 -3.068 -2.002 7.268
28 H TRP 4 H TRP 4 -2.883 -1.767 2.688
29 HA TRP 4 HA TRP 4 -1.912 0.491 3.567
30 1HB TRP 4 1HB TRP 4 -0.281 -1.586 2.106
31 2HB TRP 4 2HB TRP 4 0.471 -0.298 3.027
32 HD1 TRP 4 HD1 TRP 4 -2.181 -3.070 3.633
33 HE1 TRP 4 HE1 TRP 4 -1.886 -3.931 6.034
34 HE3 TRP 4 HE3 TRP 4 1.576 -0.021 5.193
35 HZ2 TRP 4 HZ2 TRP 4 -0.264 -3.404 8.322
36 HZ3 TRP 4 HZ3 TRP 4 2.492 -0.217 7.490
37 HH2 TRP 4 HH2 TRP 4 1.576 -1.906 9.057
38 H LEU 5 H LEU 5 -0.884 -0.466 0.296
39 HA LEU 5 HA LEU 5 0.521 1.658 -0.658
40 1HB LEU 5 1HB LEU 5 0.088 -0.115 -2.113
41 2HB LEU 5 2HB LEU 5 -1.640 -0.099 -1.776
42 HG LEU 5 HG LEU 5 -1.755 2.129 -2.977
43 1HD1 LEU 5 1HD1 LEU 5 1.137 1.487 -3.233
44 2HD1 LEU 5 2HD1 LEU 5 0.350 2.129 -4.675
45 3HD1 LEU 5 3HD1 LEU 5 0.334 3.056 -3.174
46 1HD2 LEU 5 1HD2 LEU 5 -1.479 -0.551 -4.003
47 2HD2 LEU 5 2HD2 LEU 5 -2.499 0.756 -4.604
48 3HD2 LEU 5 3HD2 LEU 5 -0.841 0.594 -5.182
49 H ALA 6 H ALA 6 -3.079 1.610 -0.682
50 HA ALA 6 HA ALA 6 -3.135 4.494 -1.338
51 1HB ALA 6 1HB ALA 6 -4.619 2.437 -2.139
52 2HB ALA 6 2HB ALA 6 -5.544 2.836 -0.693
53 3HB ALA 6 3HB ALA 6 -5.327 4.042 -1.960
54 H HIS 7 H HIS 7 -2.606 2.957 1.499
55 HA HIS 7 HA HIS 7 -4.317 4.877 3.045
56 1HB HIS 7 1HB HIS 7 -3.281 2.168 3.931
57 2HB HIS 7 2HB HIS 7 -4.522 3.143 4.714
58 HD1 HIS 7 HD1 HIS 7 -6.690 1.932 4.349
59 HD2 HIS 7 HD2 HIS 7 -4.363 1.968 0.901
60 HE1 HIS 7 HE1 HIS 7 -8.068 0.831 2.523
61 HE2 HIS 7 HE2 HIS 7 -6.669 0.877 0.421
62 H LYS 8 H LYS 8 -2.300 3.226 5.126
63 HA LYS 8 HA LYS 8 -0.322 3.805 6.255
64 1HB LYS 8 1HB LYS 8 0.326 5.333 3.722
65 2HB LYS 8 2HB LYS 8 1.453 4.574 4.846
66 1HG LYS 8 1HG LYS 8 -0.383 2.573 3.954
67 2HG LYS 8 2HG LYS 8 0.234 3.422 2.537
68 1HD LYS 8 1HD LYS 8 2.363 2.932 4.444
69 2HD LYS 8 2HD LYS 8 1.558 1.426 4.007
70 1HE LYS 8 1HE LYS 8 1.917 1.856 1.634
71 2HE LYS 8 2HE LYS 8 2.592 3.457 1.996
72 1HZ LYS 8 1HZ LYS 8 4.088 2.059 3.600
73 2HZ LYS 8 2HZ LYS 8 3.732 0.802 2.513
74 3HZ LYS 8 3HZ LYS 8 4.498 2.215 1.963
75 H ALA 9 H ALA 9 1.026 6.414 5.575
76 HA ALA 9 HA ALA 9 -0.309 8.089 7.502
77 1HB ALA 9 1HB ALA 9 2.173 7.894 6.425
78 2HB ALA 9 2HB ALA 9 1.555 9.269 5.509
79 3HB ALA 9 3HB ALA 9 1.607 9.335 7.270
80 H LEU 10 H LEU 10 -0.945 7.489 4.205
81 HA LEU 10 HA LEU 10 -2.128 10.169 3.710
82 1HB LEU 10 1HB LEU 10 -1.078 7.906 2.191
83 2HB LEU 10 2HB LEU 10 -2.626 8.464 1.553
84 HG LEU 10 HG LEU 10 -1.528 10.853 1.860
85 1HD1 LEU 10 1HD1 LEU 10 0.667 8.981 2.316
86 2HD1 LEU 10 2HD1 LEU 10 1.007 10.090 0.987
87 3HD1 LEU 10 3HD1 LEU 10 0.609 10.724 2.584
88 1HD2 LEU 10 1HD2 LEU 10 -1.442 8.842 -0.304
89 2HD2 LEU 10 2HD2 LEU 10 -2.013 10.510 -0.341
90 3HD2 LEU 10 3HD2 LEU 10 -0.290 10.165 -0.484
91 H ALA 11 H ALA 11 -4.396 10.207 2.818
92 HA ALA 11 HA ALA 11 -6.237 8.048 3.048
93 1HB ALA 11 1HB ALA 11 -5.558 9.592 5.523
94 2HB ALA 11 2HB ALA 11 -7.232 9.083 5.299
95 3HB ALA 11 3HB ALA 11 -5.944 7.880 5.347
96 1HN NH2 12 1HN NH2 13 -8.618 9.188 3.608
97 2HN NH2 12 2HN NH2 13 -8.862 10.645 2.773
Start of MODEL 34
1 1H ACE 0 1H ACE 14 -2.356 -9.540 2.407
2 2H ACE 0 2H ACE 14 -1.928 -9.316 4.104
3 3H ACE 0 3H ACE 14 -0.670 -9.303 2.869
4 H ILE 1 H ILE 1 0.067 -7.260 2.539
5 HA ILE 1 HA ILE 1 -1.051 -4.877 3.443
6 HB ILE 1 HB ILE 1 0.805 -5.681 1.256
7 1HG1 ILE 1 1HG1 ILE 1 0.929 -3.997 3.767
8 2HG1 ILE 1 2HG1 ILE 1 1.695 -5.562 3.478
9 1HG2 ILE 1 1HG2 ILE 1 -0.738 -3.188 1.250
10 2HG2 ILE 1 2HG2 ILE 1 0.996 -2.899 1.287
11 3HG2 ILE 1 3HG2 ILE 1 0.293 -3.864 -0.007
12 1HD1 ILE 1 1HD1 ILE 1 2.928 -4.358 1.539
13 2HD1 ILE 1 2HD1 ILE 1 2.431 -2.870 2.345
14 3HD1 ILE 1 3HD1 ILE 1 3.458 -4.029 3.190
15 H ASP 2 H ASP 2 -0.955 -5.250 -0.045
16 HA ASP 2 HA ASP 2 -2.578 -4.834 -1.704
17 1HB ASP 2 1HB ASP 2 -3.840 -6.201 0.530
18 2HB ASP 2 2HB ASP 2 -4.985 -5.130 -0.279
19 H TYR 3 H TYR 3 -4.172 -3.687 1.271
20 HA TYR 3 HA TYR 3 -4.999 -1.224 -0.007
21 1HB TYR 3 1HB TYR 3 -6.142 -0.857 2.059
22 2HB TYR 3 2HB TYR 3 -6.200 -2.590 1.757
23 HD1 TYR 3 HD1 TYR 3 -4.687 0.081 3.784
24 HD2 TYR 3 HD2 TYR 3 -4.922 -4.153 3.115
25 HE1 TYR 3 HE1 TYR 3 -3.587 -0.322 5.967
26 HE2 TYR 3 HE2 TYR 3 -3.823 -4.558 5.301
27 HH TYR 3 HH TYR 3 -3.582 -3.283 7.497
28 H TRP 4 H TRP 4 -2.711 -1.838 2.699
29 HA TRP 4 HA TRP 4 -1.701 0.392 3.642
30 1HB TRP 4 1HB TRP 4 -0.145 -1.658 2.073
31 2HB TRP 4 2HB TRP 4 0.649 -0.422 3.024
32 HD1 TRP 4 HD1 TRP 4 -2.046 -3.168 3.605
33 HE1 TRP 4 HE1 TRP 4 -1.694 -4.124 5.962
34 HE3 TRP 4 HE3 TRP 4 1.829 -0.275 5.143
35 HZ2 TRP 4 HZ2 TRP 4 0.017 -3.721 8.213
36 HZ3 TRP 4 HZ3 TRP 4 2.820 -0.569 7.399
37 HH2 TRP 4 HH2 TRP 4 1.918 -2.295 8.937
38 H LEU 5 H LEU 5 -0.908 -0.470 0.280
39 HA LEU 5 HA LEU 5 0.551 1.727 -0.567
40 1HB LEU 5 1HB LEU 5 0.230 -0.109 -2.005
41 2HB LEU 5 2HB LEU 5 -1.521 -0.062 -1.821
42 HG LEU 5 HG LEU 5 -1.465 2.192 -3.006
43 1HD1 LEU 5 1HD1 LEU 5 1.113 2.309 -2.560
44 2HD1 LEU 5 2HD1 LEU 5 1.232 1.314 -4.012
45 3HD1 LEU 5 3HD1 LEU 5 0.485 2.909 -4.096
46 1HD2 LEU 5 1HD2 LEU 5 -1.277 -0.492 -4.009
47 2HD2 LEU 5 2HD2 LEU 5 -2.138 0.880 -4.709
48 3HD2 LEU 5 3HD2 LEU 5 -0.450 0.589 -5.131
49 H ALA 6 H ALA 6 -3.044 1.515 -0.630
50 HA ALA 6 HA ALA 6 -3.235 4.356 -1.421
51 1HB ALA 6 1HB ALA 6 -4.641 2.185 -2.063
52 2HB ALA 6 2HB ALA 6 -5.561 2.645 -0.631
53 3HB ALA 6 3HB ALA 6 -5.410 3.770 -1.981
54 H HIS 7 H HIS 7 -2.644 2.968 1.499
55 HA HIS 7 HA HIS 7 -4.418 4.900 2.952
56 1HB HIS 7 1HB HIS 7 -3.235 2.274 3.911
57 2HB HIS 7 2HB HIS 7 -4.462 3.240 4.731
58 HD1 HIS 7 HD1 HIS 7 -6.629 1.983 4.491
59 HD2 HIS 7 HD2 HIS 7 -4.444 1.955 0.949
60 HE1 HIS 7 HE1 HIS 7 -8.062 0.817 2.749
61 HE2 HIS 7 HE2 HIS 7 -6.748 0.820 0.594
62 H LYS 8 H LYS 8 -2.084 3.316 4.886
63 HA LYS 8 HA LYS 8 -0.154 4.105 5.970
64 1HB LYS 8 1HB LYS 8 0.118 5.652 3.371
65 2HB LYS 8 2HB LYS 8 1.420 5.230 4.482
66 1HG LYS 8 1HG LYS 8 0.030 2.826 3.848
67 2HG LYS 8 2HG LYS 8 0.352 3.670 2.332
68 1HD LYS 8 1HD LYS 8 2.502 3.023 2.436
69 2HD LYS 8 2HD LYS 8 2.684 3.901 3.955
70 1HE LYS 8 1HE LYS 8 2.128 1.988 5.258
71 2HE LYS 8 2HE LYS 8 1.471 1.128 3.851
72 1HZ LYS 8 1HZ LYS 8 3.797 1.500 2.870
73 2HZ LYS 8 2HZ LYS 8 4.285 1.767 4.475
74 3HZ LYS 8 3HZ LYS 8 3.607 0.275 4.027
75 H ALA 9 H ALA 9 0.884 6.852 5.307
76 HA ALA 9 HA ALA 9 -0.870 8.344 7.163
77 1HB ALA 9 1HB ALA 9 1.804 8.103 6.919
78 2HB ALA 9 2HB ALA 9 1.562 9.526 5.905
79 3HB ALA 9 3HB ALA 9 1.050 9.549 7.593
80 H LEU 10 H LEU 10 -1.885 10.331 6.592
81 HA LEU 10 HA LEU 10 -1.568 11.648 4.055
82 1HB LEU 10 1HB LEU 10 -3.458 10.782 2.865
83 2HB LEU 10 2HB LEU 10 -2.593 9.373 3.478
84 HG LEU 10 HG LEU 10 -4.341 10.106 5.548
85 1HD1 LEU 10 1HD1 LEU 10 -5.341 11.213 3.187
86 2HD1 LEU 10 2HD1 LEU 10 -6.229 9.699 3.365
87 3HD1 LEU 10 3HD1 LEU 10 -6.259 10.898 4.659
88 1HD2 LEU 10 1HD2 LEU 10 -3.633 7.859 4.049
89 2HD2 LEU 10 2HD2 LEU 10 -4.739 7.882 5.423
90 3HD2 LEU 10 3HD2 LEU 10 -5.369 8.021 3.782
91 H ALA 11 H ALA 11 -1.886 12.383 6.840
92 HA ALA 11 HA ALA 11 -3.193 13.786 8.244
93 1HB ALA 11 1HB ALA 11 -2.318 15.225 6.417
94 2HB ALA 11 2HB ALA 11 -3.766 14.883 5.471
95 3HB ALA 11 3HB ALA 11 -3.891 15.785 6.982
96 1HN NH2 12 1HN NH2 13 -5.686 15.136 7.497
97 2HN NH2 12 2HN NH2 13 -6.899 13.952 7.406
Start of MODEL 35
1 1H ACE 0 1H ACE 14 -2.445 -9.212 3.415
2 2H ACE 0 2H ACE 14 -0.950 -8.883 4.290
3 3H ACE 0 3H ACE 14 -0.916 -9.115 2.543
4 H ILE 1 H ILE 1 0.226 -6.917 2.763
5 HA ILE 1 HA ILE 1 -0.935 -4.540 3.592
6 HB ILE 1 HB ILE 1 0.954 -5.413 1.490
7 1HG1 ILE 1 1HG1 ILE 1 2.268 -3.533 2.608
8 2HG1 ILE 1 2HG1 ILE 1 0.903 -3.369 3.716
9 1HG2 ILE 1 1HG2 ILE 1 -0.720 -2.998 1.148
10 2HG2 ILE 1 2HG2 ILE 1 1.012 -2.701 1.049
11 3HG2 ILE 1 3HG2 ILE 1 0.253 -3.864 -0.036
12 1HD1 ILE 1 1HD1 ILE 1 2.242 -6.033 3.241
13 2HD1 ILE 1 2HD1 ILE 1 2.831 -4.906 4.463
14 3HD1 ILE 1 3HD1 ILE 1 1.196 -5.557 4.579
15 H ASP 2 H ASP 2 -0.980 -5.248 0.141
16 HA ASP 2 HA ASP 2 -2.640 -4.929 -1.498
17 1HB ASP 2 1HB ASP 2 -3.778 -6.685 -0.294
18 2HB ASP 2 2HB ASP 2 -4.277 -5.565 0.972
19 H TYR 3 H TYR 3 -4.252 -3.563 1.369
20 HA TYR 3 HA TYR 3 -5.043 -1.200 -0.109
21 1HB TYR 3 1HB TYR 3 -6.162 -0.637 1.954
22 2HB TYR 3 2HB TYR 3 -6.337 -2.366 1.683
23 HD1 TYR 3 HD1 TYR 3 -4.682 0.234 3.686
24 HD2 TYR 3 HD2 TYR 3 -5.174 -3.986 3.079
25 HE1 TYR 3 HE1 TYR 3 -3.641 -0.198 5.890
26 HE2 TYR 3 HE2 TYR 3 -4.133 -4.420 5.288
27 HH TYR 3 HH TYR 3 -3.371 -3.506 7.166
28 H TRP 4 H TRP 4 -2.800 -1.623 2.683
29 HA TRP 4 HA TRP 4 -1.783 0.665 3.469
30 1HB TRP 4 1HB TRP 4 -0.224 -1.502 2.060
31 2HB TRP 4 2HB TRP 4 0.574 -0.187 2.904
32 HD1 TRP 4 HD1 TRP 4 -2.089 -2.897 3.679
33 HE1 TRP 4 HE1 TRP 4 -1.761 -3.656 6.111
34 HE3 TRP 4 HE3 TRP 4 1.699 0.205 5.051
35 HZ2 TRP 4 HZ2 TRP 4 -0.108 -3.034 8.348
36 HZ3 TRP 4 HZ3 TRP 4 2.644 0.109 7.344
37 HH2 TRP 4 HH2 TRP 4 1.743 -1.510 8.995
38 H LEU 5 H LEU 5 -0.910 -0.437 0.197
39 HA LEU 5 HA LEU 5 0.519 1.646 -0.853
40 1HB LEU 5 1HB LEU 5 0.054 -0.178 -2.239
41 2HB LEU 5 2HB LEU 5 -1.665 -0.148 -1.865
42 HG LEU 5 HG LEU 5 -1.807 2.037 -3.138
43 1HD1 LEU 5 1HD1 LEU 5 0.932 1.985 -2.973
44 2HD1 LEU 5 2HD1 LEU 5 0.666 1.389 -4.611
45 3HD1 LEU 5 3HD1 LEU 5 0.024 2.959 -4.128
46 1HD2 LEU 5 1HD2 LEU 5 -1.771 -0.627 -4.020
47 2HD2 LEU 5 2HD2 LEU 5 -2.475 0.749 -4.869
48 3HD2 LEU 5 3HD2 LEU 5 -0.817 0.255 -5.213
49 H ALA 6 H ALA 6 -3.076 1.580 -0.808
50 HA ALA 6 HA ALA 6 -3.165 4.445 -1.537
51 1HB ALA 6 1HB ALA 6 -4.701 2.192 -2.024
52 2HB ALA 6 2HB ALA 6 -5.655 3.063 -0.823
53 3HB ALA 6 3HB ALA 6 -5.207 3.853 -2.335
54 H HIS 7 H HIS 7 -2.764 2.815 1.347
55 HA HIS 7 HA HIS 7 -4.310 4.891 2.868
56 1HB HIS 7 1HB HIS 7 -3.489 2.127 3.803
57 2HB HIS 7 2HB HIS 7 -4.679 3.199 4.537
58 HD1 HIS 7 HD1 HIS 7 -6.886 2.052 4.178
59 HD2 HIS 7 HD2 HIS 7 -4.549 1.987 0.737
60 HE1 HIS 7 HE1 HIS 7 -8.292 0.987 2.354
61 HE2 HIS 7 HE2 HIS 7 -6.892 0.985 0.254
62 H LYS 8 H LYS 8 -1.934 5.853 2.192
63 HA LYS 8 HA LYS 8 -0.076 5.233 4.467
64 1HB LYS 8 1HB LYS 8 0.443 6.379 1.701
65 2HB LYS 8 2HB LYS 8 1.679 6.028 2.910
66 1HG LYS 8 1HG LYS 8 0.231 3.657 2.749
67 2HG LYS 8 2HG LYS 8 0.315 4.209 1.075
68 1HD LYS 8 1HD LYS 8 2.714 4.327 1.145
69 2HD LYS 8 2HD LYS 8 2.732 4.079 2.892
70 1HE LYS 8 1HE LYS 8 1.327 1.957 1.389
71 2HE LYS 8 2HE LYS 8 3.071 2.058 1.075
72 1HZ LYS 8 1HZ LYS 8 1.820 2.049 3.772
73 2HZ LYS 8 2HZ LYS 8 2.577 0.710 3.049
74 3HZ LYS 8 3HZ LYS 8 3.485 2.088 3.439
75 H ALA 9 H ALA 9 1.524 7.555 4.125
76 HA ALA 9 HA ALA 9 -0.017 9.513 5.598
77 1HB ALA 9 1HB ALA 9 2.597 8.863 5.332
78 2HB ALA 9 2HB ALA 9 2.528 10.248 4.242
79 3HB ALA 9 3HB ALA 9 2.065 10.433 5.934
80 H LEU 10 H LEU 10 -1.658 9.397 3.559
81 HA LEU 10 HA LEU 10 -1.145 11.891 2.014
82 1HB LEU 10 1HB LEU 10 -0.443 9.632 0.870
83 2HB LEU 10 2HB LEU 10 -2.178 9.425 0.632
84 HG LEU 10 HG LEU 10 -1.815 12.032 -0.152
85 1HD1 LEU 10 1HD1 LEU 10 0.720 10.504 -0.532
86 2HD1 LEU 10 2HD1 LEU 10 0.182 11.521 -1.870
87 3HD1 LEU 10 3HD1 LEU 10 0.476 12.233 -0.283
88 1HD2 LEU 10 1HD2 LEU 10 -1.861 9.407 -1.633
89 2HD2 LEU 10 2HD2 LEU 10 -3.139 10.615 -1.484
90 3HD2 LEU 10 3HD2 LEU 10 -1.745 10.928 -2.519
91 H ALA 11 H ALA 11 -2.864 12.546 3.636
92 HA ALA 11 HA ALA 11 -5.123 13.149 4.008
93 1HB ALA 11 1HB ALA 11 -4.809 13.042 1.361
94 2HB ALA 11 2HB ALA 11 -5.898 11.665 1.526
95 3HB ALA 11 3HB ALA 11 -6.406 13.262 2.076
96 1HN NH2 12 1HN NH2 13 -7.061 12.095 4.904
97 2HN NH2 12 2HN NH2 13 -7.132 10.413 5.125
Start of MODEL 36
1 1H ACE 0 1H ACE 14 -0.917 -9.335 2.400
2 2H ACE 0 2H ACE 14 -2.432 -9.468 3.292
3 3H ACE 0 3H ACE 14 -0.935 -9.100 4.148
4 H ILE 1 H ILE 1 0.203 -7.071 2.846
5 HA ILE 1 HA ILE 1 -1.114 -4.749 3.583
6 HB ILE 1 HB ILE 1 0.941 -5.496 1.560
7 1HG1 ILE 1 1HG1 ILE 1 0.749 -3.694 3.984
8 2HG1 ILE 1 2HG1 ILE 1 1.645 -5.208 3.832
9 1HG2 ILE 1 1HG2 ILE 1 -0.764 -3.117 1.316
10 2HG2 ILE 1 2HG2 ILE 1 0.941 -2.712 1.451
11 3HG2 ILE 1 3HG2 ILE 1 0.392 -3.786 0.167
12 1HD1 ILE 1 1HD1 ILE 1 2.661 -3.670 1.766
13 2HD1 ILE 1 2HD1 ILE 1 2.426 -2.495 3.059
14 3HD1 ILE 1 3HD1 ILE 1 3.431 -3.919 3.334
15 H ASP 2 H ASP 2 -0.794 -5.240 0.117
16 HA ASP 2 HA ASP 2 -2.346 -4.971 -1.643
17 1HB ASP 2 1HB ASP 2 -3.705 -6.249 0.616
18 2HB ASP 2 2HB ASP 2 -4.815 -5.351 -0.419
19 H TYR 3 H TYR 3 -4.183 -3.789 1.177
20 HA TYR 3 HA TYR 3 -5.011 -1.419 -0.267
21 1HB TYR 3 1HB TYR 3 -6.277 -0.975 1.739
22 2HB TYR 3 2HB TYR 3 -6.344 -2.702 1.416
23 HD1 TYR 3 HD1 TYR 3 -5.078 -4.297 2.798
24 HD2 TYR 3 HD2 TYR 3 -5.056 -0.084 3.628
25 HE1 TYR 3 HE1 TYR 3 -4.152 -4.744 5.056
26 HE2 TYR 3 HE2 TYR 3 -4.133 -0.530 5.884
27 HH TYR 3 HH TYR 3 -3.953 -3.734 7.191
28 H TRP 4 H TRP 4 -2.949 -1.792 2.662
29 HA TRP 4 HA TRP 4 -2.068 0.489 3.569
30 1HB TRP 4 1HB TRP 4 -0.339 -1.542 2.164
31 2HB TRP 4 2HB TRP 4 0.348 -0.239 3.112
32 HD1 TRP 4 HD1 TRP 4 -2.257 -3.081 3.628
33 HE1 TRP 4 HE1 TRP 4 -2.009 -3.942 6.036
34 HE3 TRP 4 HE3 TRP 4 1.372 0.053 5.302
35 HZ2 TRP 4 HZ2 TRP 4 -0.469 -3.379 8.374
36 HZ3 TRP 4 HZ3 TRP 4 2.227 -0.119 7.627
37 HH2 TRP 4 HH2 TRP 4 1.309 -1.835 9.164
38 H LEU 5 H LEU 5 -0.943 -0.440 0.323
39 HA LEU 5 HA LEU 5 0.473 1.687 -0.593
40 1HB LEU 5 1HB LEU 5 0.073 -0.054 -2.081
41 2HB LEU 5 2HB LEU 5 -1.654 -0.079 -1.747
42 HG LEU 5 HG LEU 5 -1.824 2.148 -2.934
43 1HD1 LEU 5 1HD1 LEU 5 1.052 1.796 -2.926
44 2HD1 LEU 5 2HD1 LEU 5 0.459 1.952 -4.580
45 3HD1 LEU 5 3HD1 LEU 5 0.111 3.212 -3.395
46 1HD2 LEU 5 1HD2 LEU 5 -1.563 -0.502 -3.946
47 2HD2 LEU 5 2HD2 LEU 5 -2.470 0.837 -4.650
48 3HD2 LEU 5 3HD2 LEU 5 -0.785 0.576 -5.104
49 H ALA 6 H ALA 6 -3.131 1.665 -0.623
50 HA ALA 6 HA ALA 6 -3.164 4.546 -1.303
51 1HB ALA 6 1HB ALA 6 -5.227 2.366 -0.925
52 2HB ALA 6 2HB ALA 6 -5.672 4.037 -1.267
53 3HB ALA 6 3HB ALA 6 -4.718 3.121 -2.435
54 H HIS 7 H HIS 7 -2.525 3.133 1.523
55 HA HIS 7 HA HIS 7 -4.267 5.010 3.089
56 1HB HIS 7 1HB HIS 7 -3.131 2.364 4.031
57 2HB HIS 7 2HB HIS 7 -4.424 3.304 4.770
58 HD1 HIS 7 HD1 HIS 7 -6.517 1.954 4.450
59 HD2 HIS 7 HD2 HIS 7 -4.191 2.015 0.998
60 HE1 HIS 7 HE1 HIS 7 -7.830 0.722 2.659
61 HE2 HIS 7 HE2 HIS 7 -6.430 0.777 0.556
62 H LYS 8 H LYS 8 -2.724 4.151 5.520
63 HA LYS 8 HA LYS 8 -0.842 4.892 6.724
64 1HB LYS 8 1HB LYS 8 0.390 4.699 3.956
65 2HB LYS 8 2HB LYS 8 1.256 4.636 5.492
66 1HG LYS 8 1HG LYS 8 -0.910 2.663 4.727
67 2HG LYS 8 2HG LYS 8 0.808 2.375 4.443
68 1HD LYS 8 1HD LYS 8 0.951 1.590 6.549
69 2HD LYS 8 2HD LYS 8 0.629 3.229 7.118
70 1HE LYS 8 1HE LYS 8 -1.551 2.750 7.650
71 2HE LYS 8 2HE LYS 8 -1.755 1.671 6.256
72 1HZ LYS 8 1HZ LYS 8 0.163 0.880 8.314
73 2HZ LYS 8 2HZ LYS 8 -1.482 0.728 8.695
74 3HZ LYS 8 3HZ LYS 8 -0.845 -0.085 7.346
75 H ALA 9 H ALA 9 1.245 6.510 5.215
76 HA ALA 9 HA ALA 9 0.270 9.138 5.863
77 1HB ALA 9 1HB ALA 9 2.648 7.883 4.552
78 2HB ALA 9 2HB ALA 9 2.412 9.616 4.322
79 3HB ALA 9 3HB ALA 9 2.578 8.958 5.949
80 H LEU 10 H LEU 10 -1.162 10.310 4.649
81 HA LEU 10 HA LEU 10 -0.878 10.507 1.747
82 1HB LEU 10 1HB LEU 10 -2.838 9.299 1.150
83 2HB LEU 10 2HB LEU 10 -2.030 8.274 2.337
84 HG LEU 10 HG LEU 10 -3.633 10.004 3.856
85 1HD1 LEU 10 1HD1 LEU 10 -4.829 9.381 1.209
86 2HD1 LEU 10 2HD1 LEU 10 -5.870 9.126 2.609
87 3HD1 LEU 10 3HD1 LEU 10 -5.167 10.716 2.311
88 1HD2 LEU 10 1HD2 LEU 10 -3.071 7.357 3.752
89 2HD2 LEU 10 2HD2 LEU 10 -4.394 8.017 4.713
90 3HD2 LEU 10 3HD2 LEU 10 -4.717 7.336 3.118
91 H ALA 11 H ALA 11 -2.887 11.819 0.879
92 HA ALA 11 HA ALA 11 -3.821 13.724 3.000
93 1HB ALA 11 1HB ALA 11 -2.556 14.179 0.295
94 2HB ALA 11 2HB ALA 11 -3.525 15.432 1.071
95 3HB ALA 11 3HB ALA 11 -2.063 14.835 1.857
96 1HN NH2 12 1HN NH2 13 -6.079 13.911 2.956
97 2HN NH2 12 2HN NH2 13 -7.065 13.552 1.622
Start of MODEL 37
1 1H ACE 0 1H ACE 14 -2.147 -9.405 3.706
2 2H ACE 0 2H ACE 14 -0.412 -9.087 3.653
3 3H ACE 0 3H ACE 14 -1.292 -9.430 2.164
4 H ILE 1 H ILE 1 0.302 -7.045 2.733
5 HA ILE 1 HA ILE 1 -1.030 -4.759 3.528
6 HB ILE 1 HB ILE 1 1.015 -5.466 1.505
7 1HG1 ILE 1 1HG1 ILE 1 2.167 -3.571 2.776
8 2HG1 ILE 1 2HG1 ILE 1 0.743 -3.543 3.820
9 1HG2 ILE 1 1HG2 ILE 1 -0.758 -3.128 1.168
10 2HG2 ILE 1 2HG2 ILE 1 0.958 -2.729 1.203
11 3HG2 ILE 1 3HG2 ILE 1 0.343 -3.875 0.014
12 1HD1 ILE 1 1HD1 ILE 1 1.082 -5.933 4.341
13 2HD1 ILE 1 2HD1 ILE 1 2.517 -5.951 3.317
14 3HD1 ILE 1 3HD1 ILE 1 2.495 -4.977 4.786
15 H ASP 2 H ASP 2 -0.838 -5.316 0.055
16 HA ASP 2 HA ASP 2 -2.450 -5.059 -1.650
17 1HB ASP 2 1HB ASP 2 -3.531 -6.579 0.445
18 2HB ASP 2 2HB ASP 2 -4.775 -5.386 0.073
19 H TYR 3 H TYR 3 -4.234 -3.842 1.190
20 HA TYR 3 HA TYR 3 -5.057 -1.481 -0.275
21 1HB TYR 3 1HB TYR 3 -6.270 -0.977 1.775
22 2HB TYR 3 2HB TYR 3 -6.432 -2.687 1.400
23 HD1 TYR 3 HD1 TYR 3 -5.225 -4.389 2.716
24 HD2 TYR 3 HD2 TYR 3 -5.007 -0.212 3.689
25 HE1 TYR 3 HE1 TYR 3 -4.314 -4.954 4.951
26 HE2 TYR 3 HE2 TYR 3 -4.096 -0.776 5.921
27 HH TYR 3 HH TYR 3 -3.143 -2.459 7.142
28 H TRP 4 H TRP 4 -3.008 -1.826 2.669
29 HA TRP 4 HA TRP 4 -2.080 0.443 3.534
30 1HB TRP 4 1HB TRP 4 -0.382 -1.622 2.137
31 2HB TRP 4 2HB TRP 4 0.324 -0.319 3.076
32 HD1 TRP 4 HD1 TRP 4 -2.277 -3.151 3.589
33 HE1 TRP 4 HE1 TRP 4 -2.056 -3.996 6.005
34 HE3 TRP 4 HE3 TRP 4 1.304 0.030 5.301
35 HZ2 TRP 4 HZ2 TRP 4 -0.561 -3.405 8.359
36 HZ3 TRP 4 HZ3 TRP 4 2.119 -0.127 7.639
37 HH2 TRP 4 HH2 TRP 4 1.189 -1.843 9.170
38 H LEU 5 H LEU 5 -0.935 -0.527 0.309
39 HA LEU 5 HA LEU 5 0.483 1.583 -0.623
40 1HB LEU 5 1HB LEU 5 0.082 -0.188 -2.081
41 2HB LEU 5 2HB LEU 5 -1.654 -0.168 -1.786
42 HG LEU 5 HG LEU 5 -1.750 2.040 -3.004
43 1HD1 LEU 5 1HD1 LEU 5 1.161 1.391 -3.241
44 2HD1 LEU 5 2HD1 LEU 5 0.371 2.154 -4.621
45 3HD1 LEU 5 3HD1 LEU 5 0.375 2.958 -3.052
46 1HD2 LEU 5 1HD2 LEU 5 -1.985 -0.439 -3.948
47 2HD2 LEU 5 2HD2 LEU 5 -2.025 0.949 -5.036
48 3HD2 LEU 5 3HD2 LEU 5 -0.540 0.015 -4.852
49 H ALA 6 H ALA 6 -3.118 1.585 -0.575
50 HA ALA 6 HA ALA 6 -3.151 4.431 -1.378
51 1HB ALA 6 1HB ALA 6 -4.684 2.514 -2.167
52 2HB ALA 6 2HB ALA 6 -5.481 2.674 -0.602
53 3HB ALA 6 3HB ALA 6 -5.465 4.033 -1.727
54 H HIS 7 H HIS 7 -2.284 3.342 1.455
55 HA HIS 7 HA HIS 7 -4.043 5.235 2.984
56 1HB HIS 7 1HB HIS 7 -2.826 2.704 4.113
57 2HB HIS 7 2HB HIS 7 -4.155 3.657 4.768
58 HD1 HIS 7 HD1 HIS 7 -6.241 2.284 4.537
59 HD2 HIS 7 HD2 HIS 7 -3.818 1.979 1.170
60 HE1 HIS 7 HE1 HIS 7 -7.486 0.819 2.874
61 HE2 HIS 7 HE2 HIS 7 -6.022 0.645 0.820
62 H LYS 8 H LYS 8 -0.872 3.624 2.775
63 HA LYS 8 HA LYS 8 0.425 5.094 4.864
64 1HB LYS 8 1HB LYS 8 2.456 4.243 3.766
65 2HB LYS 8 2HB LYS 8 1.214 2.990 3.787
66 1HG LYS 8 1HG LYS 8 0.688 3.320 1.494
67 2HG LYS 8 2HG LYS 8 1.554 4.857 1.436
68 1HD LYS 8 1HD LYS 8 2.942 3.188 0.368
69 2HD LYS 8 2HD LYS 8 3.678 3.590 1.920
70 1HE LYS 8 1HE LYS 8 3.547 1.419 2.541
71 2HE LYS 8 2HE LYS 8 1.786 1.462 2.333
72 1HZ LYS 8 1HZ LYS 8 3.413 1.432 -0.088
73 2HZ LYS 8 2HZ LYS 8 3.340 -0.015 0.792
74 3HZ LYS 8 3HZ LYS 8 1.911 0.701 0.217
75 H ALA 9 H ALA 9 2.694 5.972 3.089
76 HA ALA 9 HA ALA 9 2.372 8.708 2.965
77 1HB ALA 9 1HB ALA 9 3.769 6.790 1.080
78 2HB ALA 9 2HB ALA 9 4.009 8.535 1.015
79 3HB ALA 9 3HB ALA 9 4.465 7.636 2.462
80 H LEU 10 H LEU 10 1.577 6.465 0.278
81 HA LEU 10 HA LEU 10 0.613 8.247 -1.629
82 1HB LEU 10 1HB LEU 10 0.550 5.495 -1.078
83 2HB LEU 10 2HB LEU 10 -1.140 5.946 -1.306
84 HG LEU 10 HG LEU 10 0.357 7.303 -3.305
85 1HD1 LEU 10 1HD1 LEU 10 1.572 4.803 -2.542
86 2HD1 LEU 10 2HD1 LEU 10 0.892 4.655 -4.162
87 3HD1 LEU 10 3HD1 LEU 10 2.064 5.926 -3.810
88 1HD2 LEU 10 1HD2 LEU 10 -1.801 5.295 -3.061
89 2HD2 LEU 10 2HD2 LEU 10 -1.719 6.743 -4.067
90 3HD2 LEU 10 3HD2 LEU 10 -0.929 5.257 -4.595
91 H ALA 11 H ALA 11 -0.481 10.061 -0.708
92 HA ALA 11 HA ALA 11 -3.125 9.448 0.577
93 1HB ALA 11 1HB ALA 11 -1.007 11.545 0.978
94 2HB ALA 11 2HB ALA 11 -2.678 11.915 1.406
95 3HB ALA 11 3HB ALA 11 -1.845 10.569 2.185
96 1HN NH2 12 1HN NH2 13 -3.511 9.361 -2.052
97 2HN NH2 12 2HN NH2 13 -4.044 10.831 -2.713
Start of MODEL 38
1 1H ACE 0 1H ACE 14 -1.737 -9.490 2.313
2 2H ACE 0 2H ACE 14 -2.111 -9.318 4.028
3 3H ACE 0 3H ACE 14 -0.452 -9.122 3.464
4 H ILE 1 H ILE 1 0.201 -7.099 2.768
5 HA ILE 1 HA ILE 1 -1.078 -4.764 3.533
6 HB ILE 1 HB ILE 1 0.913 -5.532 1.456
7 1HG1 ILE 1 1HG1 ILE 1 0.814 -3.743 3.895
8 2HG1 ILE 1 2HG1 ILE 1 1.694 -5.262 3.702
9 1HG2 ILE 1 1HG2 ILE 1 -0.771 -3.136 1.264
10 2HG2 ILE 1 2HG2 ILE 1 0.941 -2.745 1.360
11 3HG2 ILE 1 3HG2 ILE 1 0.352 -3.809 0.086
12 1HD1 ILE 1 1HD1 ILE 1 2.536 -3.534 1.610
13 2HD1 ILE 1 2HD1 ILE 1 2.576 -2.600 3.105
14 3HD1 ILE 1 3HD1 ILE 1 3.481 -4.110 2.984
15 H ASP 2 H ASP 2 -0.846 -5.248 0.061
16 HA ASP 2 HA ASP 2 -2.434 -4.963 -1.660
17 1HB ASP 2 1HB ASP 2 -3.754 -6.240 0.623
18 2HB ASP 2 2HB ASP 2 -4.880 -5.326 -0.382
19 H TYR 3 H TYR 3 -4.185 -3.777 1.215
20 HA TYR 3 HA TYR 3 -5.031 -1.391 -0.195
21 1HB TYR 3 1HB TYR 3 -6.251 -0.954 1.835
22 2HB TYR 3 2HB TYR 3 -6.320 -2.684 1.527
23 HD1 TYR 3 HD1 TYR 3 -5.073 -4.267 2.919
24 HD2 TYR 3 HD2 TYR 3 -4.930 -0.040 3.659
25 HE1 TYR 3 HE1 TYR 3 -4.089 -4.691 5.156
26 HE2 TYR 3 HE2 TYR 3 -3.945 -0.463 5.893
27 HH TYR 3 HH TYR 3 -2.775 -2.141 7.095
28 H TRP 4 H TRP 4 -2.905 -1.793 2.685
29 HA TRP 4 HA TRP 4 -1.969 0.469 3.574
30 1HB TRP 4 1HB TRP 4 -0.303 -1.574 2.115
31 2HB TRP 4 2HB TRP 4 0.426 -0.284 3.047
32 HD1 TRP 4 HD1 TRP 4 -2.210 -3.084 3.636
33 HE1 TRP 4 HE1 TRP 4 -1.901 -3.961 6.030
34 HE3 TRP 4 HE3 TRP 4 1.542 -0.035 5.199
35 HZ2 TRP 4 HZ2 TRP 4 -0.270 -3.444 8.315
36 HZ3 TRP 4 HZ3 TRP 4 2.470 -0.240 7.491
37 HH2 TRP 4 HH2 TRP 4 1.567 -1.946 9.051
38 H LEU 5 H LEU 5 -0.891 -0.453 0.310
39 HA LEU 5 HA LEU 5 0.507 1.683 -0.612
40 1HB LEU 5 1HB LEU 5 0.100 -0.084 -2.080
41 2HB LEU 5 2HB LEU 5 -1.633 -0.073 -1.770
42 HG LEU 5 HG LEU 5 -1.706 2.182 -2.955
43 1HD1 LEU 5 1HD1 LEU 5 1.147 1.345 -3.460
44 2HD1 LEU 5 2HD1 LEU 5 0.288 2.361 -4.618
45 3HD1 LEU 5 3HD1 LEU 5 0.533 2.922 -2.964
46 1HD2 LEU 5 1HD2 LEU 5 -1.032 -0.453 -4.229
47 2HD2 LEU 5 2HD2 LEU 5 -2.566 0.419 -4.219
48 3HD2 LEU 5 3HD2 LEU 5 -1.246 0.967 -5.253
49 H ALA 6 H ALA 6 -3.093 1.631 -0.642
50 HA ALA 6 HA ALA 6 -3.156 4.510 -1.322
51 1HB ALA 6 1HB ALA 6 -4.788 2.178 -1.616
52 2HB ALA 6 2HB ALA 6 -5.719 3.385 -0.728
53 3HB ALA 6 3HB ALA 6 -5.048 3.778 -2.311
54 H HIS 7 H HIS 7 -2.508 3.085 1.498
55 HA HIS 7 HA HIS 7 -4.261 4.940 3.076
56 1HB HIS 7 1HB HIS 7 -3.087 2.283 3.955
57 2HB HIS 7 2HB HIS 7 -4.345 3.215 4.766
58 HD1 HIS 7 HD1 HIS 7 -6.483 1.934 4.469
59 HD2 HIS 7 HD2 HIS 7 -4.236 1.990 0.966
60 HE1 HIS 7 HE1 HIS 7 -7.866 0.760 2.691
61 HE2 HIS 7 HE2 HIS 7 -6.512 0.809 0.559
62 H LYS 8 H LYS 8 -2.105 3.380 5.102
63 HA LYS 8 HA LYS 8 -0.133 4.086 6.187
64 1HB LYS 8 1HB LYS 8 0.374 5.438 3.519
65 2HB LYS 8 2HB LYS 8 1.583 4.906 4.687
66 1HG LYS 8 1HG LYS 8 0.041 2.624 4.199
67 2HG LYS 8 2HG LYS 8 0.235 3.372 2.614
68 1HD LYS 8 1HD LYS 8 2.692 3.517 3.021
69 2HD LYS 8 2HD LYS 8 2.461 2.665 4.549
70 1HE LYS 8 1HE LYS 8 2.122 0.641 3.516
71 2HE LYS 8 2HE LYS 8 1.273 1.374 2.140
72 1HZ LYS 8 1HZ LYS 8 4.181 1.677 2.666
73 2HZ LYS 8 2HZ LYS 8 3.528 0.560 1.570
74 3HZ LYS 8 3HZ LYS 8 3.331 2.226 1.302
75 H ALA 9 H ALA 9 0.903 6.079 7.063
76 HA ALA 9 HA ALA 9 -0.831 8.057 7.963
77 1HB ALA 9 1HB ALA 9 1.697 7.455 8.421
78 2HB ALA 9 2HB ALA 9 2.010 8.730 7.244
79 3HB ALA 9 3HB ALA 9 1.124 9.095 8.725
80 H LEU 10 H LEU 10 -2.233 8.870 6.322
81 HA LEU 10 HA LEU 10 -0.918 10.728 4.373
82 1HB LEU 10 1HB LEU 10 -1.534 8.693 3.202
83 2HB LEU 10 2HB LEU 10 -3.140 8.712 3.930
84 HG LEU 10 HG LEU 10 -2.567 11.231 2.597
85 1HD1 LEU 10 1HD1 LEU 10 -1.157 9.647 1.212
86 2HD1 LEU 10 2HD1 LEU 10 -2.639 8.770 0.830
87 3HD1 LEU 10 3HD1 LEU 10 -2.451 10.448 0.321
88 1HD2 LEU 10 1HD2 LEU 10 -4.676 9.107 2.658
89 2HD2 LEU 10 2HD2 LEU 10 -4.821 10.837 2.967
90 3HD2 LEU 10 3HD2 LEU 10 -4.686 10.245 1.312
91 H ALA 11 H ALA 11 -1.575 12.712 5.175
92 HA ALA 11 HA ALA 11 -4.511 13.146 5.503
93 1HB ALA 11 1HB ALA 11 -3.282 12.606 7.685
94 2HB ALA 11 2HB ALA 11 -2.436 14.139 7.472
95 3HB ALA 11 3HB ALA 11 -4.189 14.120 7.670
96 1HN NH2 12 1HN NH2 13 -4.425 15.842 6.262
97 2HN NH2 12 2HN NH2 13 -3.628 16.763 5.080
Start of MODEL 39
1 1H ACE 0 1H ACE 14 -0.512 -8.957 3.911
2 2H ACE 0 2H ACE 14 -1.407 -9.315 2.435
3 3H ACE 0 3H ACE 14 -2.254 -9.218 3.978
4 H ILE 1 H ILE 1 0.243 -6.992 2.772
5 HA ILE 1 HA ILE 1 -0.978 -4.628 3.569
6 HB ILE 1 HB ILE 1 0.960 -5.469 1.489
7 1HG1 ILE 1 1HG1 ILE 1 2.252 -3.616 2.670
8 2HG1 ILE 1 2HG1 ILE 1 0.870 -3.479 3.761
9 1HG2 ILE 1 1HG2 ILE 1 -0.738 -3.079 1.167
10 2HG2 ILE 1 2HG2 ILE 1 0.989 -2.730 1.146
11 3HG2 ILE 1 3HG2 ILE 1 0.308 -3.877 -0.005
12 1HD1 ILE 1 1HD1 ILE 1 2.368 -6.064 3.252
13 2HD1 ILE 1 2HD1 ILE 1 2.686 -4.994 4.618
14 3HD1 ILE 1 3HD1 ILE 1 1.117 -5.782 4.463
15 H ASP 2 H ASP 2 -0.916 -5.277 0.108
16 HA ASP 2 HA ASP 2 -2.572 -5.014 -1.552
17 1HB ASP 2 1HB ASP 2 -3.857 -6.094 0.876
18 2HB ASP 2 2HB ASP 2 -4.971 -5.304 -0.241
19 H TYR 3 H TYR 3 -4.224 -3.693 1.314
20 HA TYR 3 HA TYR 3 -5.053 -1.340 -0.158
21 1HB TYR 3 1HB TYR 3 -6.215 -0.811 1.890
22 2HB TYR 3 2HB TYR 3 -6.337 -2.546 1.625
23 HD1 TYR 3 HD1 TYR 3 -5.020 -4.126 2.984
24 HD2 TYR 3 HD2 TYR 3 -4.903 0.107 3.695
25 HE1 TYR 3 HE1 TYR 3 -3.986 -4.526 5.202
26 HE2 TYR 3 HE2 TYR 3 -3.870 -0.292 5.912
27 HH TYR 3 HH TYR 3 -3.984 -2.939 7.535
28 H TRP 4 H TRP 4 -2.853 -1.705 2.673
29 HA TRP 4 HA TRP 4 -1.867 0.580 3.470
30 1HB TRP 4 1HB TRP 4 -0.268 -1.545 2.047
31 2HB TRP 4 2HB TRP 4 0.506 -0.230 2.908
32 HD1 TRP 4 HD1 TRP 4 -2.131 -2.979 3.649
33 HE1 TRP 4 HE1 TRP 4 -1.797 -3.762 6.072
34 HE3 TRP 4 HE3 TRP 4 1.637 0.131 5.051
35 HZ2 TRP 4 HZ2 TRP 4 -0.143 -3.153 8.316
36 HZ3 TRP 4 HZ3 TRP 4 2.587 0.016 7.340
37 HH2 TRP 4 HH2 TRP 4 1.701 -1.625 8.976
38 H LEU 5 H LEU 5 -0.920 -0.474 0.205
39 HA LEU 5 HA LEU 5 0.486 1.603 -0.840
40 1HB LEU 5 1HB LEU 5 -0.008 -0.191 -2.244
41 2HB LEU 5 2HB LEU 5 -1.722 -0.157 -1.849
42 HG LEU 5 HG LEU 5 -1.843 2.061 -3.095
43 1HD1 LEU 5 1HD1 LEU 5 0.941 1.148 -3.864
44 2HD1 LEU 5 2HD1 LEU 5 0.020 2.322 -4.804
45 3HD1 LEU 5 3HD1 LEU 5 0.478 2.689 -3.142
46 1HD2 LEU 5 1HD2 LEU 5 -1.457 -0.663 -4.173
47 2HD2 LEU 5 2HD2 LEU 5 -2.779 0.473 -4.437
48 3HD2 LEU 5 3HD2 LEU 5 -1.285 0.627 -5.363
49 H ALA 6 H ALA 6 -3.114 1.611 -0.763
50 HA ALA 6 HA ALA 6 -3.146 4.479 -1.487
51 1HB ALA 6 1HB ALA 6 -4.701 2.341 -2.090
52 2HB ALA 6 2HB ALA 6 -5.607 2.999 -0.727
53 3HB ALA 6 3HB ALA 6 -5.293 4.001 -2.143
54 H HIS 7 H HIS 7 -2.550 3.006 1.366
55 HA HIS 7 HA HIS 7 -4.182 4.987 2.925
56 1HB HIS 7 1HB HIS 7 -3.153 2.292 3.859
57 2HB HIS 7 2HB HIS 7 -4.375 3.300 4.631
58 HD1 HIS 7 HD1 HIS 7 -6.543 2.065 4.360
59 HD2 HIS 7 HD2 HIS 7 -4.308 2.017 0.850
60 HE1 HIS 7 HE1 HIS 7 -7.965 0.912 2.600
61 HE2 HIS 7 HE2 HIS 7 -6.621 0.905 0.462
62 H LYS 8 H LYS 8 -1.158 4.535 1.825
63 HA LYS 8 HA LYS 8 0.334 4.955 4.338
64 1HB LYS 8 1HB LYS 8 1.062 4.841 1.395
65 2HB LYS 8 2HB LYS 8 2.248 5.032 2.688
66 1HG LYS 8 1HG LYS 8 0.673 2.880 3.519
67 2HG LYS 8 2HG LYS 8 0.883 2.621 1.787
68 1HD LYS 8 1HD LYS 8 3.051 2.983 3.867
69 2HD LYS 8 2HD LYS 8 2.746 1.562 2.869
70 1HE LYS 8 1HE LYS 8 3.064 3.417 0.917
71 2HE LYS 8 2HE LYS 8 4.131 4.093 2.163
72 1HZ LYS 8 1HZ LYS 8 5.010 1.785 2.459
73 2HZ LYS 8 2HZ LYS 8 4.170 1.343 1.050
74 3HZ LYS 8 3HZ LYS 8 5.403 2.504 0.970
75 H ALA 9 H ALA 9 2.267 6.790 3.344
76 HA ALA 9 HA ALA 9 1.157 9.307 4.026
77 1HB ALA 9 1HB ALA 9 3.611 8.338 3.739
78 2HB ALA 9 2HB ALA 9 3.472 9.055 2.134
79 3HB ALA 9 3HB ALA 9 3.312 10.068 3.568
80 H LEU 10 H LEU 10 -0.616 10.057 2.856
81 HA LEU 10 HA LEU 10 -0.222 11.130 0.213
82 1HB LEU 10 1HB LEU 10 -0.381 8.504 0.038
83 2HB LEU 10 2HB LEU 10 -2.110 8.790 0.234
84 HG LEU 10 HG LEU 10 -1.797 10.565 -1.643
85 1HD1 LEU 10 1HD1 LEU 10 0.697 10.456 -1.570
86 2HD1 LEU 10 2HD1 LEU 10 0.613 8.790 -2.141
87 3HD1 LEU 10 3HD1 LEU 10 0.051 10.105 -3.173
88 1HD2 LEU 10 1HD2 LEU 10 -2.200 7.684 -1.684
89 2HD2 LEU 10 2HD2 LEU 10 -3.017 8.934 -2.621
90 3HD2 LEU 10 3HD2 LEU 10 -1.498 8.251 -3.199
91 H ALA 11 H ALA 11 -1.643 12.825 0.156
92 HA ALA 11 HA ALA 11 -4.298 12.500 1.514
93 1HB ALA 11 1HB ALA 11 -2.201 14.664 1.682
94 2HB ALA 11 2HB ALA 11 -3.887 15.014 2.063
95 3HB ALA 11 3HB ALA 11 -3.003 13.809 3.000
96 1HN NH2 12 1HN NH2 13 -5.501 14.870 0.779
97 2HN NH2 12 2HN NH2 13 -5.547 15.043 -0.910
Start of MODEL 40
1 1H ACE 0 1H ACE 14 -2.214 -9.538 2.653
2 2H ACE 0 2H ACE 14 -1.439 -9.248 4.210
3 3H ACE 0 3H ACE 14 -0.477 -9.241 2.733
4 H ILE 1 H ILE 1 0.233 -7.124 2.637
5 HA ILE 1 HA ILE 1 -1.052 -4.813 3.528
6 HB ILE 1 HB ILE 1 0.978 -5.527 1.490
7 1HG1 ILE 1 1HG1 ILE 1 0.763 -3.635 3.844
8 2HG1 ILE 1 2HG1 ILE 1 1.667 -5.151 3.761
9 1HG2 ILE 1 1HG2 ILE 1 -0.755 -3.154 1.213
10 2HG2 ILE 1 2HG2 ILE 1 0.960 -2.770 1.257
11 3HG2 ILE 1 3HG2 ILE 1 0.339 -3.884 0.043
12 1HD1 ILE 1 1HD1 ILE 1 2.542 -3.490 1.612
13 2HD1 ILE 1 2HD1 ILE 1 2.559 -2.523 3.087
14 3HD1 ILE 1 3HD1 ILE 1 3.464 -4.035 3.013
15 H ASP 2 H ASP 2 -0.850 -5.323 0.051
16 HA ASP 2 HA ASP 2 -2.418 -4.979 -1.673
17 1HB ASP 2 1HB ASP 2 -4.132 -5.889 0.651
18 2HB ASP 2 2HB ASP 2 -4.801 -5.601 -0.953
19 H TYR 3 H TYR 3 -4.201 -3.826 1.201
20 HA TYR 3 HA TYR 3 -5.046 -1.446 -0.218
21 1HB TYR 3 1HB TYR 3 -6.260 -0.985 1.822
22 2HB TYR 3 2HB TYR 3 -6.363 -2.711 1.491
23 HD1 TYR 3 HD1 TYR 3 -5.097 -4.335 2.839
24 HD2 TYR 3 HD2 TYR 3 -4.976 -0.127 3.682
25 HE1 TYR 3 HE1 TYR 3 -4.124 -4.809 5.071
26 HE2 TYR 3 HE2 TYR 3 -4.006 -0.599 5.914
27 HH TYR 3 HH TYR 3 -2.815 -2.317 7.070
28 H TRP 4 H TRP 4 -2.939 -1.831 2.682
29 HA TRP 4 HA TRP 4 -2.000 0.437 3.557
30 1HB TRP 4 1HB TRP 4 -0.325 -1.614 2.109
31 2HB TRP 4 2HB TRP 4 0.395 -0.321 3.048
32 HD1 TRP 4 HD1 TRP 4 -2.214 -3.148 3.599
33 HE1 TRP 4 HE1 TRP 4 -1.932 -4.019 6.001
34 HE3 TRP 4 HE3 TRP 4 1.452 -0.030 5.230
35 HZ2 TRP 4 HZ2 TRP 4 -0.355 -3.465 8.319
36 HZ3 TRP 4 HZ3 TRP 4 2.339 -0.211 7.540
37 HH2 TRP 4 HH2 TRP 4 1.440 -1.929 9.088
38 H LEU 5 H LEU 5 -0.924 -0.521 0.310
39 HA LEU 5 HA LEU 5 0.479 1.571 -0.669
40 1HB LEU 5 1HB LEU 5 -0.070 -0.285 -2.032
41 2HB LEU 5 2HB LEU 5 -1.801 -0.034 -1.817
42 HG LEU 5 HG LEU 5 -1.663 2.051 -3.123
43 1HD1 LEU 5 1HD1 LEU 5 1.260 1.275 -3.343
44 2HD1 LEU 5 2HD1 LEU 5 0.490 2.503 -4.348
45 3HD1 LEU 5 3HD1 LEU 5 0.606 2.737 -2.604
46 1HD2 LEU 5 1HD2 LEU 5 -1.496 -0.566 -4.052
47 2HD2 LEU 5 2HD2 LEU 5 -1.922 0.842 -5.026
48 3HD2 LEU 5 3HD2 LEU 5 -0.252 0.273 -4.979
49 H ALA 6 H ALA 6 -3.123 1.607 -0.619
50 HA ALA 6 HA ALA 6 -3.125 4.475 -1.343
51 1HB ALA 6 1HB ALA 6 -4.844 2.174 -1.525
52 2HB ALA 6 2HB ALA 6 -5.714 3.486 -0.729
53 3HB ALA 6 3HB ALA 6 -5.013 3.736 -2.328
54 H HIS 7 H HIS 7 -2.358 3.241 1.492
55 HA HIS 7 HA HIS 7 -4.140 5.106 3.030
56 1HB HIS 7 1HB HIS 7 -2.922 2.526 4.054
57 2HB HIS 7 2HB HIS 7 -4.218 3.471 4.784
58 HD1 HIS 7 HD1 HIS 7 -6.318 2.124 4.540
59 HD2 HIS 7 HD2 HIS 7 -4.005 1.997 1.083
60 HE1 HIS 7 HE1 HIS 7 -7.636 0.787 2.829
61 HE2 HIS 7 HE2 HIS 7 -6.240 0.720 0.723
62 H LYS 8 H LYS 8 -1.220 3.214 3.877
63 HA LYS 8 HA LYS 8 0.716 3.926 5.024
64 1HB LYS 8 1HB LYS 8 0.407 6.182 3.021
65 2HB LYS 8 2HB LYS 8 1.914 5.538 3.677
66 1HG LYS 8 1HG LYS 8 -0.049 3.971 1.976
67 2HG LYS 8 2HG LYS 8 1.458 4.677 1.390
68 1HD LYS 8 1HD LYS 8 2.437 3.311 3.485
69 2HD LYS 8 2HD LYS 8 1.032 2.303 3.140
70 1HE LYS 8 1HE LYS 8 2.574 1.323 1.699
71 2HE LYS 8 2HE LYS 8 1.942 2.585 0.623
72 1HZ LYS 8 1HZ LYS 8 4.172 3.106 2.497
73 2HZ LYS 8 2HZ LYS 8 4.453 2.502 0.937
74 3HZ LYS 8 3HZ LYS 8 3.702 4.012 1.138
75 H ALA 9 H ALA 9 1.625 6.582 5.371
76 HA ALA 9 HA ALA 9 -0.130 7.444 7.590
77 1HB ALA 9 1HB ALA 9 2.671 7.531 6.833
78 2HB ALA 9 2HB ALA 9 2.112 9.129 7.329
79 3HB ALA 9 3HB ALA 9 1.949 7.759 8.426
80 H LEU 10 H LEU 10 -1.532 7.957 5.324
81 HA LEU 10 HA LEU 10 -1.030 10.842 4.685
82 1HB LEU 10 1HB LEU 10 -1.639 8.473 3.161
83 2HB LEU 10 2HB LEU 10 -2.928 9.657 2.936
84 HG LEU 10 HG LEU 10 -0.779 11.287 2.746
85 1HD1 LEU 10 1HD1 LEU 10 0.776 9.354 3.014
86 2HD1 LEU 10 2HD1 LEU 10 0.104 8.645 1.546
87 3HD1 LEU 10 3HD1 LEU 10 0.979 10.175 1.466
88 1HD2 LEU 10 1HD2 LEU 10 -2.758 10.711 1.130
89 2HD2 LEU 10 2HD2 LEU 10 -1.282 11.398 0.455
90 3HD2 LEU 10 3HD2 LEU 10 -1.581 9.664 0.339
91 H ALA 11 H ALA 11 -3.162 12.041 4.201
92 HA ALA 11 HA ALA 11 -5.236 12.849 4.990
93 1HB ALA 11 1HB ALA 11 -5.348 9.947 4.722
94 2HB ALA 11 2HB ALA 11 -6.467 10.528 5.956
95 3HB ALA 11 3HB ALA 11 -6.569 11.150 4.309
96 1HN NH2 12 1HN NH2 13 -6.700 12.674 7.165
97 2HN NH2 12 2HN NH2 13 -5.810 12.578 8.607