Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
1288 | 1aft RC | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 1H ACE 0 HA1 ACE 0 -4.967 -5.440 -3.349
2 2H ACE 0 HA2 ACE 0 -4.783 -6.931 -2.412
3 3H ACE 0 HA3 ACE 0 -3.458 -5.762 -2.483
4 H PHE 1 HN PHE 1 -3.281 -4.432 -0.879
5 HA PHE 1 HA PHE 1 -5.632 -3.786 0.743
6 1HB PHE 1 HB2 PHE 1 -4.048 -3.851 2.750
7 2HB PHE 1 HB1 PHE 1 -4.397 -5.407 2.037
8 HD1 PHE 1 HD2 PHE 1 -2.619 -5.920 -0.056
9 HD2 PHE 1 HD1 PHE 1 -1.838 -3.571 3.388
10 HE1 PHE 1 HE2 PHE 1 -0.227 -6.354 -0.318
11 HE2 PHE 1 HE1 PHE 1 0.567 -3.990 3.134
12 HZ PHE 1 HZ PHE 1 1.384 -5.382 1.280
13 H THR 2 HN THR 2 -2.440 -2.704 1.340
14 HA THR 2 HA THR 2 -3.116 0.026 0.432
15 HB THR 2 HB THR 2 -1.588 0.727 2.330
16 HG1 THR 2 HG1 THR 2 -0.482 -0.837 3.214
17 1HG2 THR 2 HG23 THR 2 -3.679 -1.392 3.006
18 2HG2 THR 2 HG22 THR 2 -3.173 -0.083 4.103
19 3HG2 THR 2 HG21 THR 2 -4.092 0.294 2.642
20 H LEU 3 HN LEU 3 -2.158 -1.247 -1.591
21 HA LEU 3 HA LEU 3 0.826 -0.946 -1.638
22 1HB LEU 3 HB2 LEU 3 -1.113 -1.766 -3.869
23 2HB LEU 3 HB1 LEU 3 0.625 -1.815 -3.983
24 HG LEU 3 HG LEU 3 -0.082 -4.074 -3.606
25 1HD1 LEU 3 HD13 LEU 3 1.922 -3.426 -2.295
26 2HD1 LEU 3 HD12 LEU 3 0.905 -2.989 -0.930
27 3HD1 LEU 3 HD11 LEU 3 0.999 -4.657 -1.456
28 1HD2 LEU 3 HD21 LEU 3 -2.359 -3.600 -2.718
29 2HD2 LEU 3 HD23 LEU 3 -1.511 -4.799 -1.764
30 3HD2 LEU 3 HD22 LEU 3 -1.666 -3.166 -1.161
31 H ASP 4 HN ASP 4 -0.562 1.131 -0.973
32 HA ASP 4 HA ASP 4 -0.341 3.151 -3.095
33 1HB ASP 4 HB2 ASP 4 -2.298 3.300 -0.746
34 2HB ASP 4 HB1 ASP 4 -2.327 4.235 -2.231
35 H ALA 5 HN ALA 5 -0.513 2.379 0.261
36 HA ALA 5 HA ALA 5 1.369 4.564 1.020
37 1HB ALA 5 HB1 ALA 5 -0.735 4.282 2.391
38 2HB ALA 5 HB3 ALA 5 -0.206 2.655 2.805
39 3HB ALA 5 HB2 ALA 5 0.712 4.039 3.353
40 H ASP 6 HN ASP 6 0.775 1.270 1.487
41 HA ASP 6 HA ASP 6 2.408 -0.507 0.992
42 1HB ASP 6 HB2 ASP 6 4.506 0.925 1.200
43 2HB ASP 6 HB1 ASP 6 4.174 1.135 2.914
44 H PHE 7 HN PHE 7 2.353 1.316 3.733
45 HA PHE 7 HA PHE 7 1.179 -0.740 5.492
46 1HB PHE 7 HB2 PHE 7 2.250 0.658 7.342
47 2HB PHE 7 HB1 PHE 7 3.406 -0.039 6.223
48 HD1 PHE 7 HD2 PHE 7 1.912 2.675 4.445
49 HD2 PHE 7 HD1 PHE 7 4.651 1.855 7.609
50 HE1 PHE 7 HE2 PHE 7 2.934 4.862 4.127
51 HE2 PHE 7 HE1 PHE 7 5.675 4.059 7.282
52 HZ PHE 7 HZ PHE 7 4.819 5.572 5.539
Start of MODEL 2
1 1H ACE 0 HA1 ACE 0 -4.792 -7.033 -1.996
2 2H ACE 0 HA2 ACE 0 -3.509 -5.839 -2.197
3 3H ACE 0 HA3 ACE 0 -5.089 -5.593 -2.975
4 H PHE 1 HN PHE 1 -3.273 -4.439 -0.655
5 HA PHE 1 HA PHE 1 -5.531 -3.788 1.085
6 1HB PHE 1 HB2 PHE 1 -3.836 -3.772 2.997
7 2HB PHE 1 HB1 PHE 1 -4.163 -5.358 2.340
8 HD1 PHE 1 HD1 PHE 1 -2.489 -5.841 0.153
9 HD2 PHE 1 HD2 PHE 1 -1.611 -3.404 3.511
10 HE1 PHE 1 HE1 PHE 1 -0.104 -6.179 -0.245
11 HE2 PHE 1 HE2 PHE 1 0.787 -3.727 3.126
12 HZ PHE 1 HZ PHE 1 1.559 -5.115 1.246
13 H THR 2 HN THR 2 -2.355 -2.597 1.526
14 HA THR 2 HA THR 2 -3.134 0.043 0.491
15 HB THR 2 HB THR 2 -1.531 0.873 2.282
16 HG1 THR 2 HG1 THR 2 -0.462 -0.626 3.341
17 1HG2 THR 2 HG22 THR 2 -3.569 -1.231 3.138
18 2HG2 THR 2 HG21 THR 2 -3.061 0.152 4.137
19 3HG2 THR 2 HG23 THR 2 -4.016 0.425 2.682
20 H LEU 3 HN LEU 3 -2.270 -1.187 -1.522
21 HA LEU 3 HA LEU 3 0.691 -0.993 -1.745
22 1HB LEU 3 HB2 LEU 3 -1.431 -1.681 -3.840
23 2HB LEU 3 HB1 LEU 3 0.288 -1.756 -4.115
24 HG LEU 3 HG LEU 3 -0.478 -4.013 -3.699
25 1HD1 LEU 3 HD11 LEU 3 1.718 -3.437 -2.687
26 2HD1 LEU 3 HD13 LEU 3 0.922 -2.994 -1.183
27 3HD1 LEU 3 HD12 LEU 3 0.890 -4.655 -1.736
28 1HD2 LEU 3 HD22 LEU 3 -2.579 -3.472 -2.461
29 2HD2 LEU 3 HD21 LEU 3 -1.626 -4.714 -1.671
30 3HD2 LEU 3 HD23 LEU 3 -1.634 -3.091 -1.025
31 H ASP 4 HN ASP 4 -0.645 1.227 -1.040
32 HA ASP 4 HA ASP 4 -0.113 3.184 -3.174
33 1HB ASP 4 HB2 ASP 4 -1.997 4.558 -2.329
34 2HB ASP 4 HB1 ASP 4 -2.632 2.964 -2.688
35 H ALA 5 HN ALA 5 -0.450 2.440 0.184
36 HA ALA 5 HA ALA 5 1.419 4.590 1.017
37 1HB ALA 5 HB2 ALA 5 -0.190 2.616 2.684
38 2HB ALA 5 HB1 ALA 5 0.782 3.902 3.330
39 3HB ALA 5 HB3 ALA 5 -0.662 4.285 2.385
40 H ASP 6 HN ASP 6 0.823 1.292 1.461
41 HA ASP 6 HA ASP 6 2.489 -0.485 0.971
42 1HB ASP 6 HB2 ASP 6 4.550 0.999 1.156
43 2HB ASP 6 HB1 ASP 6 4.231 1.191 2.876
44 H PHE 7 HN PHE 7 1.618 1.404 3.624
45 HA PHE 7 HA PHE 7 1.065 -0.945 5.306
46 1HB PHE 7 HB2 PHE 7 1.475 0.417 7.273
47 2HB PHE 7 HB1 PHE 7 2.872 0.437 6.218
48 HD1 PHE 7 HD2 PHE 7 2.745 2.462 4.381
49 HD2 PHE 7 HD1 PHE 7 0.847 2.425 8.171
50 HE1 PHE 7 HE2 PHE 7 2.710 4.922 4.375
51 HE2 PHE 7 HE1 PHE 7 0.791 4.889 8.178
52 HZ PHE 7 HZ PHE 7 1.724 6.142 6.274
Start of MODEL 3
1 1H ACE 0 HA1 ACE 0 -3.512 -5.836 -2.244
2 2H ACE 0 HA2 ACE 0 -5.086 -5.547 -3.010
3 3H ACE 0 HA3 ACE 0 -4.805 -7.018 -2.061
4 H PHE 1 HN PHE 1 -3.251 -4.451 -0.692
5 HA PHE 1 HA PHE 1 -5.482 -3.825 1.091
6 1HB PHE 1 HB2 PHE 1 -3.759 -3.829 2.975
7 2HB PHE 1 HB1 PHE 1 -4.094 -5.407 2.303
8 HD1 PHE 1 HD2 PHE 1 -2.451 -5.852 0.081
9 HD2 PHE 1 HD1 PHE 1 -1.526 -3.474 3.467
10 HE1 PHE 1 HE2 PHE 1 -0.074 -6.185 -0.356
11 HE2 PHE 1 HE1 PHE 1 0.866 -3.796 3.044
12 HZ PHE 1 HZ PHE 1 1.611 -5.149 1.131
13 H THR 2 HN THR 2 -2.300 -2.635 1.494
14 HA THR 2 HA THR 2 -3.110 0.017 0.507
15 HB THR 2 HB THR 2 -1.496 0.842 2.263
16 HG1 THR 2 HG1 THR 2 -0.368 -0.628 3.281
17 1HG2 THR 2 HG23 THR 2 -3.489 -1.292 3.143
18 2HG2 THR 2 HG22 THR 2 -2.950 0.067 4.161
19 3HG2 THR 2 HG21 THR 2 -3.945 0.376 2.735
20 H LEU 3 HN LEU 3 -2.272 -1.181 -1.533
21 HA LEU 3 HA LEU 3 0.683 -0.961 -1.800
22 1HB LEU 3 HB2 LEU 3 -1.469 -1.640 -3.870
23 2HB LEU 3 HB1 LEU 3 0.248 -1.701 -4.171
24 HG LEU 3 HG LEU 3 -0.492 -3.967 -3.772
25 1HD1 LEU 3 HD11 LEU 3 1.709 -3.387 -2.774
26 2HD1 LEU 3 HD13 LEU 3 0.924 -2.968 -1.258
27 3HD1 LEU 3 HD12 LEU 3 0.900 -4.622 -1.832
28 1HD2 LEU 3 HD23 LEU 3 -2.586 -3.462 -2.510
29 2HD2 LEU 3 HD22 LEU 3 -1.615 -4.703 -1.741
30 3HD2 LEU 3 HD21 LEU 3 -1.632 -3.088 -1.079
31 H ASP 4 HN ASP 4 -0.639 1.240 -1.037
32 HA ASP 4 HA ASP 4 -0.187 3.225 -3.163
33 1HB ASP 4 HB2 ASP 4 -2.050 4.576 -2.239
34 2HB ASP 4 HB1 ASP 4 -2.687 2.981 -2.587
35 H ALA 5 HN ALA 5 -0.405 2.446 0.201
36 HA ALA 5 HA ALA 5 1.539 4.570 0.954
37 1HB ALA 5 HB2 ALA 5 -0.117 2.708 2.685
38 2HB ALA 5 HB1 ALA 5 0.920 3.964 3.300
39 3HB ALA 5 HB3 ALA 5 -0.523 4.389 2.369
40 H ASP 6 HN ASP 6 0.819 1.308 1.493
41 HA ASP 6 HA ASP 6 2.433 -0.530 1.007
42 1HB ASP 6 HB2 ASP 6 4.539 0.876 1.179
43 2HB ASP 6 HB1 ASP 6 4.218 1.119 2.892
44 H PHE 7 HN PHE 7 1.619 1.403 3.651
45 HA PHE 7 HA PHE 7 0.919 -0.928 5.309
46 1HB PHE 7 HB2 PHE 7 1.534 0.301 7.300
47 2HB PHE 7 HB1 PHE 7 2.887 0.309 6.181
48 HD1 PHE 7 HD1 PHE 7 2.746 2.418 4.418
49 HD2 PHE 7 HD2 PHE 7 1.036 2.295 8.297
50 HE1 PHE 7 HE1 PHE 7 2.780 4.873 4.499
51 HE2 PHE 7 HE2 PHE 7 1.056 4.758 8.391
52 HZ PHE 7 HZ PHE 7 1.929 6.051 6.487
Start of MODEL 4
1 1H ACE 0 HA1 ACE 0 -5.115 -5.416 -3.075
2 2H ACE 0 HA2 ACE 0 -4.897 -6.905 -2.143
3 3H ACE 0 HA3 ACE 0 -3.560 -5.758 -2.300
4 H PHE 1 HN PHE 1 -3.272 -4.411 -0.726
5 HA PHE 1 HA PHE 1 -5.505 -3.741 1.044
6 1HB PHE 1 HB2 PHE 1 -3.783 -3.782 2.934
7 2HB PHE 1 HB1 PHE 1 -4.168 -5.348 2.260
8 HD1 PHE 1 HD2 PHE 1 -2.540 -5.865 0.053
9 HD2 PHE 1 HD1 PHE 1 -1.536 -3.478 3.412
10 HE1 PHE 1 HE2 PHE 1 -0.171 -6.279 -0.378
11 HE2 PHE 1 HE1 PHE 1 0.848 -3.879 2.990
12 HZ PHE 1 HZ PHE 1 1.544 -5.279 1.094
13 H THR 2 HN THR 2 -2.288 -2.633 1.429
14 HA THR 2 HA THR 2 -3.037 0.073 0.523
15 HB THR 2 HB THR 2 -1.415 0.815 2.290
16 HG1 THR 2 HG1 THR 2 -0.302 -0.692 3.272
17 1HG2 THR 2 HG23 THR 2 -3.427 -1.319 3.143
18 2HG2 THR 2 HG22 THR 2 -2.871 0.011 4.185
19 3HG2 THR 2 HG21 THR 2 -3.876 0.357 2.777
20 H LEU 3 HN LEU 3 -2.228 -1.181 -1.546
21 HA LEU 3 HA LEU 3 0.740 -0.957 -1.827
22 1HB LEU 3 HB2 LEU 3 -1.399 -1.706 -3.888
23 2HB LEU 3 HB1 LEU 3 0.321 -1.779 -4.167
24 HG LEU 3 HG LEU 3 -0.401 -4.031 -3.731
25 1HD1 LEU 3 HD11 LEU 3 1.752 -3.423 -2.652
26 2HD1 LEU 3 HD13 LEU 3 0.904 -2.979 -1.177
27 3HD1 LEU 3 HD12 LEU 3 0.908 -4.644 -1.722
28 1HD2 LEU 3 HD23 LEU 3 -2.549 -3.512 -2.584
29 2HD2 LEU 3 HD22 LEU 3 -1.615 -4.733 -1.741
30 3HD2 LEU 3 HD21 LEU 3 -1.672 -3.103 -1.115
31 H ASP 4 HN ASP 4 -0.563 1.167 -1.083
32 HA ASP 4 HA ASP 4 -0.241 3.211 -3.152
33 1HB ASP 4 HB2 ASP 4 -2.150 4.386 -1.680
34 2HB ASP 4 HB1 ASP 4 -2.619 3.215 -2.897
35 H ALA 5 HN ALA 5 -0.372 2.337 0.187
36 HA ALA 5 HA ALA 5 1.479 4.543 0.963
37 1HB ALA 5 HB2 ALA 5 -0.151 2.651 2.681
38 2HB ALA 5 HB1 ALA 5 0.860 3.923 3.307
39 3HB ALA 5 HB3 ALA 5 -0.586 4.325 2.367
40 H ASP 6 HN ASP 6 0.828 1.267 1.514
41 HA ASP 6 HA ASP 6 2.484 -0.540 1.051
42 1HB ASP 6 HB2 ASP 6 4.547 0.944 1.213
43 2HB ASP 6 HB1 ASP 6 4.229 1.170 2.926
44 H PHE 7 HN PHE 7 1.676 1.402 3.692
45 HA PHE 7 HA PHE 7 0.971 -0.918 5.363
46 1HB PHE 7 HB2 PHE 7 1.573 0.333 7.340
47 2HB PHE 7 HB1 PHE 7 2.924 0.351 6.221
48 HD1 PHE 7 HD1 PHE 7 2.738 2.454 4.435
49 HD2 PHE 7 HD2 PHE 7 1.066 2.324 8.332
50 HE1 PHE 7 HE1 PHE 7 2.731 4.909 4.503
51 HE2 PHE 7 HE2 PHE 7 1.047 4.787 8.413
52 HZ PHE 7 HZ PHE 7 1.882 6.083 6.493
Start of MODEL 5
1 1H ACE 0 HA1 ACE 0 -4.948 -5.475 -3.082
2 2H ACE 0 HA2 ACE 0 -4.804 -6.939 -2.098
3 3H ACE 0 HA3 ACE 0 -3.452 -5.804 -2.195
4 H PHE 1 HN PHE 1 -3.260 -4.412 -0.651
5 HA PHE 1 HA PHE 1 -5.599 -3.681 0.955
6 1HB PHE 1 HB2 PHE 1 -4.018 -3.690 2.955
7 2HB PHE 1 HB1 PHE 1 -4.357 -5.271 2.291
8 HD1 PHE 1 HD1 PHE 1 -2.576 -5.829 0.213
9 HD2 PHE 1 HD2 PHE 1 -1.814 -3.380 3.590
10 HE1 PHE 1 HE1 PHE 1 -0.184 -6.246 -0.045
11 HE2 PHE 1 HE2 PHE 1 0.594 -3.782 3.345
12 HZ PHE 1 HZ PHE 1 1.423 -5.214 1.527
13 H THR 2 HN THR 2 -2.391 -2.593 1.481
14 HA THR 2 HA THR 2 -3.078 0.108 0.516
15 HB THR 2 HB THR 2 -1.503 0.846 2.355
16 HG1 THR 2 HG1 THR 2 -0.456 -0.695 3.363
17 1HG2 THR 2 HG21 THR 2 -3.592 -1.244 3.128
18 2HG2 THR 2 HG23 THR 2 -3.071 0.100 4.170
19 3HG2 THR 2 HG22 THR 2 -4.003 0.429 2.712
20 H LEU 3 HN LEU 3 -2.197 -1.213 -1.503
21 HA LEU 3 HA LEU 3 0.784 -0.982 -1.663
22 1HB LEU 3 HB2 LEU 3 -1.260 -1.818 -3.788
23 2HB LEU 3 HB1 LEU 3 0.470 -1.876 -3.993
24 HG LEU 3 HG LEU 3 -0.229 -4.120 -3.516
25 1HD1 LEU 3 HD12 LEU 3 1.856 -3.450 -2.349
26 2HD1 LEU 3 HD11 LEU 3 0.929 -2.972 -0.934
27 3HD1 LEU 3 HD13 LEU 3 0.982 -4.653 -1.423
28 1HD2 LEU 3 HD22 LEU 3 -2.439 -3.612 -2.501
29 2HD2 LEU 3 HD21 LEU 3 -1.530 -4.783 -1.566
30 3HD2 LEU 3 HD23 LEU 3 -1.650 -3.133 -1.003
31 H ASP 4 HN ASP 4 -0.566 1.147 -1.040
32 HA ASP 4 HA ASP 4 -0.175 3.139 -3.149
33 1HB ASP 4 HB2 ASP 4 -2.139 4.344 -1.779
34 2HB ASP 4 HB1 ASP 4 -2.563 3.135 -2.975
35 H ALA 5 HN ALA 5 -0.418 2.340 0.203
36 HA ALA 5 HA ALA 5 1.349 4.596 1.014
37 1HB ALA 5 HB2 ALA 5 -0.177 2.583 2.717
38 2HB ALA 5 HB1 ALA 5 0.748 3.916 3.341
39 3HB ALA 5 HB3 ALA 5 -0.719 4.228 2.405
40 H ASP 6 HN ASP 6 0.840 1.288 1.460
41 HA ASP 6 HA ASP 6 2.554 -0.445 0.954
42 1HB ASP 6 HB2 ASP 6 4.561 1.122 1.168
43 2HB ASP 6 HB1 ASP 6 4.244 1.251 2.892
44 H PHE 7 HN PHE 7 1.674 1.397 3.640
45 HA PHE 7 HA PHE 7 1.105 -0.976 5.282
46 1HB PHE 7 HB2 PHE 7 1.513 0.348 7.268
47 2HB PHE 7 HB1 PHE 7 2.908 0.404 6.209
48 HD1 PHE 7 HD2 PHE 7 2.720 2.478 4.397
49 HD2 PHE 7 HD1 PHE 7 0.905 2.326 8.225
50 HE1 PHE 7 HE2 PHE 7 2.652 4.933 4.449
51 HE2 PHE 7 HE1 PHE 7 0.818 4.787 8.290
52 HZ PHE 7 HZ PHE 7 1.694 6.096 6.397
Start of MODEL 6
1 1H ACE 0 HA1 ACE 0 -5.213 -5.743 -2.611
2 2H ACE 0 HA2 ACE 0 -4.609 -7.137 -1.703
3 3H ACE 0 HA3 ACE 0 -3.512 -5.816 -2.124
4 H PHE 1 HN PHE 1 -3.156 -4.377 -0.657
5 HA PHE 1 HA PHE 1 -5.128 -3.895 1.446
6 1HB PHE 1 HB2 PHE 1 -3.155 -3.726 3.059
7 2HB PHE 1 HB1 PHE 1 -3.426 -5.339 2.446
8 HD1 PHE 1 HD1 PHE 1 -2.092 -5.631 -0.009
9 HD2 PHE 1 HD2 PHE 1 -0.910 -3.175 3.238
10 HE1 PHE 1 HE1 PHE 1 0.208 -5.735 -0.797
11 HE2 PHE 1 HE2 PHE 1 1.416 -3.263 2.462
12 HZ PHE 1 HZ PHE 1 1.993 -4.537 0.443
13 H THR 2 HN THR 2 -2.034 -2.450 1.344
14 HA THR 2 HA THR 2 -3.150 0.093 0.356
15 HB THR 2 HB THR 2 -1.460 1.129 1.868
16 HG1 THR 2 HG1 THR 2 -0.813 -1.002 3.286
17 1HG2 THR 2 HG21 THR 2 -3.027 -1.171 3.150
18 2HG2 THR 2 HG23 THR 2 -2.520 0.300 4.010
19 3HG2 THR 2 HG22 THR 2 -3.769 0.387 2.766
20 H LEU 3 HN LEU 3 -2.473 -1.021 -1.733
21 HA LEU 3 HA LEU 3 0.429 -0.886 -2.289
22 1HB LEU 3 HB2 LEU 3 -1.980 -1.375 -4.111
23 2HB LEU 3 HB1 LEU 3 -0.324 -1.451 -4.656
24 HG LEU 3 HG LEU 3 -1.166 -3.727 -4.219
25 1HD1 LEU 3 HD12 LEU 3 1.244 -3.281 -3.774
26 2HD1 LEU 3 HD11 LEU 3 0.874 -2.894 -2.100
27 3HD1 LEU 3 HD13 LEU 3 0.624 -4.519 -2.700
28 1HD2 LEU 3 HD22 LEU 3 -2.847 -3.180 -2.435
29 2HD2 LEU 3 HD21 LEU 3 -1.774 -4.496 -1.988
30 3HD2 LEU 3 HD23 LEU 3 -1.538 -2.913 -1.289
31 H ASP 4 HN ASP 4 -0.652 1.356 -1.308
32 HA ASP 4 HA ASP 4 -0.221 3.425 -3.338
33 1HB ASP 4 HB2 ASP 4 -1.921 4.836 -2.196
34 2HB ASP 4 HB1 ASP 4 -2.694 3.321 -2.626
35 H ALA 5 HN ALA 5 -0.300 2.456 -0.009
36 HA ALA 5 HA ALA 5 1.978 4.280 0.640
37 1HB ALA 5 HB1 ALA 5 -0.088 4.682 1.983
38 2HB ALA 5 HB3 ALA 5 -0.015 3.019 2.570
39 3HB ALA 5 HB2 ALA 5 1.270 4.138 2.955
40 H ASP 6 HN ASP 6 0.644 1.329 1.732
41 HA ASP 6 HA ASP 6 1.615 -0.900 1.697
42 1HB ASP 6 HB2 ASP 6 3.831 0.054 0.729
43 2HB ASP 6 HB1 ASP 6 4.271 0.435 2.393
44 H PHE 7 HN PHE 7 0.318 0.745 3.491
45 HA PHE 7 HA PHE 7 1.562 0.305 6.129
46 1HB PHE 7 HB2 PHE 7 -0.930 1.868 5.410
47 2HB PHE 7 HB1 PHE 7 -0.285 1.714 7.027
48 HD1 PHE 7 HD2 PHE 7 2.313 2.099 4.420
49 HD2 PHE 7 HD1 PHE 7 -0.346 4.197 7.011
50 HE1 PHE 7 HE2 PHE 7 3.585 4.053 4.103
51 HE2 PHE 7 HE1 PHE 7 0.989 6.227 6.693
52 HZ PHE 7 HZ PHE 7 2.979 6.180 5.242
Start of MODEL 7
1 1H ACE 0 HA1 ACE 0 -4.794 -6.895 -2.269
2 2H ACE 0 HA2 ACE 0 -3.444 -5.763 -2.342
3 3H ACE 0 HA3 ACE 0 -4.952 -5.413 -3.215
4 H PHE 1 HN PHE 1 -3.253 -4.405 -0.760
5 HA PHE 1 HA PHE 1 -5.590 -3.734 0.872
6 1HB PHE 1 HB2 PHE 1 -3.996 -3.788 2.870
7 2HB PHE 1 HB1 PHE 1 -4.340 -5.350 2.167
8 HD1 PHE 1 HD1 PHE 1 -2.572 -5.864 0.068
9 HD2 PHE 1 HD2 PHE 1 -1.786 -3.491 3.495
10 HE1 PHE 1 HE1 PHE 1 -0.181 -6.279 -0.211
11 HE2 PHE 1 HE2 PHE 1 0.620 -3.891 3.227
12 HZ PHE 1 HZ PHE 1 1.437 -5.285 1.372
13 H THR 2 HN THR 2 -2.385 -2.651 1.418
14 HA THR 2 HA THR 2 -3.070 0.075 0.505
15 HB THR 2 HB THR 2 -1.507 0.775 2.393
16 HG1 THR 2 HG1 THR 2 -0.507 -0.802 3.415
17 1HG2 THR 2 HG22 THR 2 -3.612 -1.324 3.087
18 2HG2 THR 2 HG21 THR 2 -3.118 0.002 4.164
19 3HG2 THR 2 HG23 THR 2 -4.021 0.355 2.694
20 H LEU 3 HN LEU 3 -2.165 -1.205 -1.521
21 HA LEU 3 HA LEU 3 0.817 -0.924 -1.644
22 1HB LEU 3 HB2 LEU 3 -1.189 -1.749 -3.811
23 2HB LEU 3 HB1 LEU 3 0.545 -1.798 -3.983
24 HG LEU 3 HG LEU 3 -0.162 -4.055 -3.573
25 1HD1 LEU 3 HD13 LEU 3 1.899 -3.407 -2.350
26 2HD1 LEU 3 HD12 LEU 3 0.942 -2.961 -0.945
27 3HD1 LEU 3 HD11 LEU 3 1.010 -4.631 -1.467
28 1HD2 LEU 3 HD22 LEU 3 -2.395 -3.562 -2.591
29 2HD2 LEU 3 HD21 LEU 3 -1.509 -4.762 -1.671
30 3HD2 LEU 3 HD23 LEU 3 -1.635 -3.128 -1.065
31 H ASP 4 HN ASP 4 -0.582 1.165 -0.967
32 HA ASP 4 HA ASP 4 -0.380 3.174 -3.104
33 1HB ASP 4 HB2 ASP 4 -2.255 3.406 -0.693
34 2HB ASP 4 HB1 ASP 4 -2.301 4.330 -2.179
35 H ALA 5 HN ALA 5 -0.474 2.407 0.252
36 HA ALA 5 HA ALA 5 1.445 4.567 0.977
37 1HB ALA 5 HB2 ALA 5 -0.636 4.307 2.384
38 2HB ALA 5 HB1 ALA 5 -0.142 2.659 2.741
39 3HB ALA 5 HB3 ALA 5 0.792 3.996 3.356
40 H ASP 6 HN ASP 6 0.829 1.281 1.512
41 HA ASP 6 HA ASP 6 2.449 -0.547 0.990
42 1HB ASP 6 HB2 ASP 6 4.518 0.891 1.008
43 2HB ASP 6 HB1 ASP 6 4.306 1.187 2.717
44 H PHE 7 HN PHE 7 1.741 1.431 3.589
45 HA PHE 7 HA PHE 7 1.211 -0.773 5.466
46 1HB PHE 7 HB2 PHE 7 1.184 1.491 7.029
47 2HB PHE 7 HB1 PHE 7 2.629 0.542 6.728
48 HD1 PHE 7 HD1 PHE 7 4.200 1.210 4.923
49 HD2 PHE 7 HD2 PHE 7 0.948 3.736 5.997
50 HE1 PHE 7 HE1 PHE 7 5.298 3.102 3.813
51 HE2 PHE 7 HE2 PHE 7 2.037 5.614 4.888
52 HZ PHE 7 HZ PHE 7 4.220 5.313 3.787
Start of MODEL 8
1 1H ACE 0 HA1 ACE 0 -4.896 -6.939 -2.082
2 2H ACE 0 HA2 ACE 0 -3.559 -5.800 -2.257
3 3H ACE 0 HA3 ACE 0 -5.125 -5.468 -3.033
4 H PHE 1 HN PHE 1 -3.275 -4.419 -0.702
5 HA PHE 1 HA PHE 1 -5.504 -3.750 1.070
6 1HB PHE 1 HB2 PHE 1 -3.772 -3.757 2.952
7 2HB PHE 1 HB1 PHE 1 -4.144 -5.334 2.295
8 HD1 PHE 1 HD1 PHE 1 -2.526 -5.861 0.090
9 HD2 PHE 1 HD2 PHE 1 -1.525 -3.419 3.409
10 HE1 PHE 1 HE1 PHE 1 -0.155 -6.257 -0.351
11 HE2 PHE 1 HE2 PHE 1 0.860 -3.801 2.978
12 HZ PHE 1 HZ PHE 1 1.559 -5.218 1.096
13 H THR 2 HN THR 2 -2.302 -2.603 1.449
14 HA THR 2 HA THR 2 -3.069 0.077 0.488
15 HB THR 2 HB THR 2 -1.479 0.873 2.252
16 HG1 THR 2 HG1 THR 2 -0.354 -0.594 3.279
17 1HG2 THR 2 HG22 THR 2 -3.459 -1.279 3.136
18 2HG2 THR 2 HG21 THR 2 -2.929 0.077 4.156
19 3HG2 THR 2 HG23 THR 2 -3.935 0.381 2.738
20 H LEU 3 HN LEU 3 -2.236 -1.179 -1.552
21 HA LEU 3 HA LEU 3 0.734 -0.962 -1.811
22 1HB LEU 3 HB2 LEU 3 -1.395 -1.710 -3.883
23 2HB LEU 3 HB1 LEU 3 0.326 -1.790 -4.152
24 HG LEU 3 HG LEU 3 -0.411 -4.036 -3.710
25 1HD1 LEU 3 HD12 LEU 3 1.743 -3.431 -2.628
26 2HD1 LEU 3 HD11 LEU 3 0.891 -2.981 -1.157
27 3HD1 LEU 3 HD13 LEU 3 0.892 -4.646 -1.697
28 1HD2 LEU 3 HD23 LEU 3 -2.561 -3.501 -2.566
29 2HD2 LEU 3 HD22 LEU 3 -1.634 -4.724 -1.720
30 3HD2 LEU 3 HD21 LEU 3 -1.682 -3.093 -1.098
31 H ASP 4 HN ASP 4 -0.572 1.171 -1.087
32 HA ASP 4 HA ASP 4 -0.220 3.208 -3.159
33 1HB ASP 4 HB2 ASP 4 -2.136 4.396 -1.708
34 2HB ASP 4 HB1 ASP 4 -2.601 3.222 -2.923
35 H ALA 5 HN ALA 5 -0.374 2.337 0.181
36 HA ALA 5 HA ALA 5 1.466 4.547 0.969
37 1HB ALA 5 HB3 ALA 5 -0.152 2.635 2.682
38 2HB ALA 5 HB2 ALA 5 0.843 3.919 3.308
39 3HB ALA 5 HB1 ALA 5 -0.605 4.304 2.367
40 H ASP 6 HN ASP 6 0.832 1.268 1.522
41 HA ASP 6 HA ASP 6 2.501 -0.527 1.051
42 1HB ASP 6 HB2 ASP 6 4.568 0.937 1.234
43 2HB ASP 6 HB1 ASP 6 4.225 1.181 2.943
44 H PHE 7 HN PHE 7 1.637 1.396 3.686
45 HA PHE 7 HA PHE 7 0.978 -0.942 5.351
46 1HB PHE 7 HB2 PHE 7 1.549 0.315 7.337
47 2HB PHE 7 HB1 PHE 7 2.908 0.358 6.227
48 HD1 PHE 7 HD1 PHE 7 2.713 2.452 4.448
49 HD2 PHE 7 HD2 PHE 7 0.988 2.300 8.320
50 HE1 PHE 7 HE1 PHE 7 2.671 4.908 4.515
51 HE2 PHE 7 HE2 PHE 7 0.932 4.763 8.400
52 HZ PHE 7 HZ PHE 7 1.774 6.071 6.491
Start of MODEL 9
1 1H ACE 0 HA1 ACE 0 -4.797 -7.030 -2.038
2 2H ACE 0 HA2 ACE 0 -3.522 -5.829 -2.249
3 3H ACE 0 HA3 ACE 0 -5.119 -5.576 -2.988
4 H PHE 1 HN PHE 1 -3.257 -4.446 -0.695
5 HA PHE 1 HA PHE 1 -5.478 -3.830 1.105
6 1HB PHE 1 HB2 PHE 1 -3.740 -3.826 2.977
7 2HB PHE 1 HB1 PHE 1 -4.075 -5.406 2.310
8 HD1 PHE 1 HD2 PHE 1 -2.449 -5.853 0.077
9 HD2 PHE 1 HD1 PHE 1 -1.504 -3.456 3.444
10 HE1 PHE 1 HE2 PHE 1 -0.073 -6.178 -0.381
11 HE2 PHE 1 HE1 PHE 1 0.886 -3.767 3.001
12 HZ PHE 1 HZ PHE 1 1.619 -5.126 1.086
13 H THR 2 HN THR 2 -2.298 -2.627 1.488
14 HA THR 2 HA THR 2 -3.119 0.019 0.494
15 HB THR 2 HB THR 2 -1.511 0.858 2.245
16 HG1 THR 2 HG1 THR 2 -0.374 -0.595 3.275
17 1HG2 THR 2 HG21 THR 2 -3.481 -1.289 3.144
18 2HG2 THR 2 HG23 THR 2 -2.953 0.080 4.151
19 3HG2 THR 2 HG22 THR 2 -3.958 0.371 2.728
20 H LEU 3 HN LEU 3 -2.280 -1.178 -1.542
21 HA LEU 3 HA LEU 3 0.675 -0.967 -1.813
22 1HB LEU 3 HB2 LEU 3 -1.484 -1.633 -3.880
23 2HB LEU 3 HB1 LEU 3 0.232 -1.699 -4.186
24 HG LEU 3 HG LEU 3 -0.522 -3.963 -3.790
25 1HD1 LEU 3 HD13 LEU 3 1.691 -3.395 -2.811
26 2HD1 LEU 3 HD12 LEU 3 0.922 -2.976 -1.287
27 3HD1 LEU 3 HD11 LEU 3 0.885 -4.629 -1.864
28 1HD2 LEU 3 HD23 LEU 3 -2.601 -3.446 -2.504
29 2HD2 LEU 3 HD22 LEU 3 -1.630 -4.697 -1.750
30 3HD2 LEU 3 HD21 LEU 3 -1.630 -3.083 -1.081
31 H ASP 4 HN ASP 4 -0.639 1.240 -1.048
32 HA ASP 4 HA ASP 4 -0.167 3.225 -3.169
33 1HB ASP 4 HB2 ASP 4 -2.029 4.584 -2.255
34 2HB ASP 4 HB1 ASP 4 -2.672 2.994 -2.616
35 H ALA 5 HN ALA 5 -0.414 2.444 0.191
36 HA ALA 5 HA ALA 5 1.521 4.566 0.968
37 1HB ALA 5 HB1 ALA 5 -0.143 2.690 2.673
38 2HB ALA 5 HB3 ALA 5 0.887 3.943 3.306
39 3HB ALA 5 HB2 ALA 5 -0.549 4.373 2.365
40 H ASP 6 HN ASP 6 0.815 1.298 1.488
41 HA ASP 6 HA ASP 6 2.431 -0.536 1.014
42 1HB ASP 6 HB2 ASP 6 4.533 0.884 1.173
43 2HB ASP 6 HB1 ASP 6 4.222 1.120 2.888
44 H PHE 7 HN PHE 7 1.620 1.404 3.652
45 HA PHE 7 HA PHE 7 0.940 -0.923 5.323
46 1HB PHE 7 HB2 PHE 7 1.554 0.322 7.307
47 2HB PHE 7 HB1 PHE 7 2.904 0.330 6.186
48 HD1 PHE 7 HD1 PHE 7 2.742 2.429 4.408
49 HD2 PHE 7 HD2 PHE 7 1.058 2.319 8.299
50 HE1 PHE 7 HE1 PHE 7 2.764 4.885 4.476
51 HE2 PHE 7 HE2 PHE 7 1.066 4.782 8.381
52 HZ PHE 7 HZ PHE 7 1.921 6.069 6.463
Start of MODEL 10
1 1H ACE 0 HA1 ACE 0 -3.471 -5.827 -2.455
2 2H ACE 0 HA2 ACE 0 -5.074 -5.586 -3.175
3 3H ACE 0 HA3 ACE 0 -4.714 -7.058 -2.253
4 H PHE 1 HN PHE 1 -3.211 -4.468 -0.885
5 HA PHE 1 HA PHE 1 -5.415 -3.942 0.962
6 1HB PHE 1 HB2 PHE 1 -3.640 -3.919 2.801
7 2HB PHE 1 HB1 PHE 1 -3.947 -5.495 2.111
8 HD1 PHE 1 HD2 PHE 1 -2.362 -5.884 -0.144
9 HD2 PHE 1 HD1 PHE 1 -1.401 -3.472 3.207
10 HE1 PHE 1 HE2 PHE 1 0.015 -6.141 -0.658
11 HE2 PHE 1 HE1 PHE 1 0.986 -3.711 2.705
12 HZ PHE 1 HZ PHE 1 1.711 -5.044 0.770
13 H THR 2 HN THR 2 -2.267 -2.660 1.308
14 HA THR 2 HA THR 2 -3.149 0.000 0.396
15 HB THR 2 HB THR 2 -1.551 0.822 2.156
16 HG1 THR 2 HG1 THR 2 -0.386 -0.628 3.163
17 1HG2 THR 2 HG21 THR 2 -3.458 -1.401 3.020
18 2HG2 THR 2 HG23 THR 2 -2.969 -0.040 4.055
19 3HG2 THR 2 HG22 THR 2 -3.993 0.248 2.647
20 H LEU 3 HN LEU 3 -2.321 -1.139 -1.674
21 HA LEU 3 HA LEU 3 0.635 -0.890 -1.987
22 1HB LEU 3 HB2 LEU 3 -1.550 -1.556 -4.028
23 2HB LEU 3 HB1 LEU 3 0.160 -1.590 -4.369
24 HG LEU 3 HG LEU 3 -0.562 -3.873 -4.003
25 1HD1 LEU 3 HD11 LEU 3 1.669 -3.297 -3.066
26 2HD1 LEU 3 HD13 LEU 3 0.933 -2.918 -1.515
27 3HD1 LEU 3 HD12 LEU 3 0.899 -4.558 -2.125
28 1HD2 LEU 3 HD21 LEU 3 -2.613 -3.403 -2.657
29 2HD2 LEU 3 HD23 LEU 3 -1.611 -4.658 -1.954
30 3HD2 LEU 3 HD22 LEU 3 -1.612 -3.058 -1.250
31 H ASP 4 HN ASP 4 -0.610 1.209 -1.129
32 HA ASP 4 HA ASP 4 -0.314 3.339 -3.110
33 1HB ASP 4 HB2 ASP 4 -2.137 4.480 -1.503
34 2HB ASP 4 HB1 ASP 4 -2.679 3.396 -2.767
35 H ALA 5 HN ALA 5 -0.357 2.307 0.197
36 HA ALA 5 HA ALA 5 1.660 4.386 0.939
37 1HB ALA 5 HB2 ALA 5 -0.112 2.698 2.761
38 2HB ALA 5 HB1 ALA 5 1.043 3.893 3.291
39 3HB ALA 5 HB3 ALA 5 -0.386 4.391 2.380
40 H ASP 6 HN ASP 6 0.741 1.191 1.634
41 HA ASP 6 HA ASP 6 2.139 -0.807 1.255
42 1HB ASP 6 HB2 ASP 6 4.345 0.455 1.015
43 2HB ASP 6 HB1 ASP 6 4.276 0.842 2.731
44 H PHE 7 HN PHE 7 1.892 1.477 3.709
45 HA PHE 7 HA PHE 7 1.230 -0.519 5.778
46 1HB PHE 7 HB2 PHE 7 2.184 0.982 7.444
47 2HB PHE 7 HB1 PHE 7 3.376 0.709 6.189
48 HD1 PHE 7 HD1 PHE 7 3.106 2.518 4.130
49 HD2 PHE 7 HD2 PHE 7 1.962 3.145 8.158
50 HE1 PHE 7 HE1 PHE 7 3.283 4.938 3.783
51 HE2 PHE 7 HE2 PHE 7 2.135 5.583 7.836
52 HZ PHE 7 HZ PHE 7 2.798 6.485 5.642
Start of MODEL 11
1 1H ACE 0 HA1 ACE 0 -5.577 -4.635 -3.469
2 2H ACE 0 HA2 ACE 0 -5.556 -6.254 -2.753
3 3H ACE 0 HA3 ACE 0 -4.068 -5.302 -2.827
4 H PHE 1 HN PHE 1 -3.538 -4.219 -1.129
5 HA PHE 1 HA PHE 1 -5.587 -3.500 0.845
6 1HB PHE 1 HB2 PHE 1 -3.852 -4.039 2.624
7 2HB PHE 1 HB1 PHE 1 -4.483 -5.422 1.762
8 HD1 PHE 1 HD1 PHE 1 -3.007 -5.873 -0.561
9 HD2 PHE 1 HD2 PHE 1 -1.575 -4.127 3.035
10 HE1 PHE 1 HE1 PHE 1 -0.739 -6.559 -1.145
11 HE2 PHE 1 HE2 PHE 1 0.711 -4.805 2.457
12 HZ PHE 1 HZ PHE 1 1.141 -6.024 0.364
13 H THR 2 HN THR 2 -2.198 -2.924 1.025
14 HA THR 2 HA THR 2 -2.637 -0.003 0.760
15 HB THR 2 HB THR 2 -0.739 0.158 2.464
16 HG1 THR 2 HG1 THR 2 0.310 -1.674 2.698
17 1HG2 THR 2 HG22 THR 2 -2.948 -1.861 3.118
18 2HG2 THR 2 HG21 THR 2 -2.113 -0.852 4.318
19 3HG2 THR 2 HG23 THR 2 -3.202 -0.109 3.147
20 H LEU 3 HN LEU 3 -2.180 -1.176 -1.583
21 HA LEU 3 HA LEU 3 0.767 -0.955 -2.134
22 1HB LEU 3 HB2 LEU 3 -1.528 -1.536 -4.082
23 2HB LEU 3 HB1 LEU 3 0.170 -1.674 -4.441
24 HG LEU 3 HG LEU 3 -0.596 -3.905 -4.152
25 1HD1 LEU 3 HD11 LEU 3 1.558 -3.497 -3.018
26 2HD1 LEU 3 HD13 LEU 3 0.724 -3.119 -1.518
27 3HD1 LEU 3 HD12 LEU 3 0.648 -4.739 -2.181
28 1HD2 LEU 3 HD21 LEU 3 -2.741 -3.401 -3.027
29 2HD2 LEU 3 HD23 LEU 3 -1.891 -4.717 -2.245
30 3HD2 LEU 3 HD22 LEU 3 -1.898 -3.131 -1.509
31 H ASP 4 HN ASP 4 -0.589 1.085 -1.098
32 HA ASP 4 HA ASP 4 -0.595 3.235 -3.102
33 1HB ASP 4 HB2 ASP 4 -2.348 3.234 -0.599
34 2HB ASP 4 HB1 ASP 4 -2.531 4.211 -2.045
35 H ALA 5 HN ALA 5 -0.475 2.273 0.197
36 HA ALA 5 HA ALA 5 1.471 4.417 0.896
37 1HB ALA 5 HB1 ALA 5 -0.213 2.661 2.675
38 2HB ALA 5 HB3 ALA 5 0.900 3.866 3.260
39 3HB ALA 5 HB2 ALA 5 -0.525 4.358 2.340
40 H ASP 6 HN ASP 6 0.817 1.172 1.661
41 HA ASP 6 HA ASP 6 2.491 -0.655 1.280
42 1HB ASP 6 HB2 ASP 6 4.538 0.891 1.338
43 2HB ASP 6 HB1 ASP 6 4.238 1.164 3.047
44 H PHE 7 HN PHE 7 1.693 1.494 3.766
45 HA PHE 7 HA PHE 7 1.041 -0.682 5.643
46 1HB PHE 7 HB2 PHE 7 1.608 0.779 7.495
47 2HB PHE 7 HB1 PHE 7 2.968 0.681 6.393
48 HD1 PHE 7 HD1 PHE 7 2.848 2.569 4.423
49 HD2 PHE 7 HD2 PHE 7 1.042 2.867 8.247
50 HE1 PHE 7 HE1 PHE 7 2.859 5.021 4.224
51 HE2 PHE 7 HE2 PHE 7 1.037 5.325 8.063
52 HZ PHE 7 HZ PHE 7 1.946 6.405 6.045
Start of MODEL 12
1 1H ACE 0 HA1 ACE 0 -3.721 -5.653 -2.517
2 2H ACE 0 HA2 ACE 0 -5.274 -5.201 -3.245
3 3H ACE 0 HA3 ACE 0 -5.095 -6.744 -2.388
4 H PHE 1 HN PHE 1 -3.345 -4.382 -0.898
5 HA PHE 1 HA PHE 1 -5.507 -3.736 0.970
6 1HB PHE 1 HB2 PHE 1 -3.738 -3.922 2.805
7 2HB PHE 1 HB1 PHE 1 -4.189 -5.440 2.064
8 HD1 PHE 1 HD2 PHE 1 -2.639 -5.898 -0.206
9 HD2 PHE 1 HD1 PHE 1 -1.471 -3.703 3.229
10 HE1 PHE 1 HE2 PHE 1 -0.294 -6.358 -0.726
11 HE2 PHE 1 HE1 PHE 1 0.889 -4.147 2.719
12 HZ PHE 1 HZ PHE 1 1.489 -5.475 0.738
13 H THR 2 HN THR 2 -2.242 -2.744 1.275
14 HA THR 2 HA THR 2 -2.945 0.039 0.588
15 HB THR 2 HB THR 2 -1.201 0.601 2.332
16 HG1 THR 2 HG1 THR 2 -0.087 -1.033 3.079
17 1HG2 THR 2 HG23 THR 2 -3.270 -1.504 3.121
18 2HG2 THR 2 HG22 THR 2 -2.615 -0.274 4.226
19 3HG2 THR 2 HG21 THR 2 -3.664 0.210 2.891
20 H LEU 3 HN LEU 3 -2.257 -1.171 -1.589
21 HA LEU 3 HA LEU 3 0.700 -0.955 -1.992
22 1HB LEU 3 HB2 LEU 3 -1.525 -1.614 -3.990
23 2HB LEU 3 HB1 LEU 3 0.181 -1.693 -4.337
24 HG LEU 3 HG LEU 3 -0.541 -3.950 -3.962
25 1HD1 LEU 3 HD13 LEU 3 1.649 -3.407 -2.929
26 2HD1 LEU 3 HD12 LEU 3 0.851 -3.011 -1.413
27 3HD1 LEU 3 HD11 LEU 3 0.820 -4.654 -2.018
28 1HD2 LEU 3 HD23 LEU 3 -2.649 -3.456 -2.732
29 2HD2 LEU 3 HD22 LEU 3 -1.706 -4.719 -1.969
30 3HD2 LEU 3 HD21 LEU 3 -1.724 -3.115 -1.276
31 H ASP 4 HN ASP 4 -0.580 1.150 -1.122
32 HA ASP 4 HA ASP 4 -0.320 3.254 -3.140
33 1HB ASP 4 HB2 ASP 4 -2.198 4.381 -1.605
34 2HB ASP 4 HB1 ASP 4 -2.690 3.223 -2.827
35 H ALA 5 HN ALA 5 -0.371 2.294 0.175
36 HA ALA 5 HA ALA 5 1.524 4.467 0.947
37 1HB ALA 5 HB1 ALA 5 -0.184 2.651 2.669
38 2HB ALA 5 HB3 ALA 5 0.894 3.865 3.293
39 3HB ALA 5 HB2 ALA 5 -0.528 4.344 2.354
40 H ASP 6 HN ASP 6 0.799 1.213 1.575
41 HA ASP 6 HA ASP 6 2.384 -0.656 1.174
42 1HB ASP 6 HB2 ASP 6 4.485 0.825 1.205
43 2HB ASP 6 HB1 ASP 6 4.253 1.042 2.932
44 H PHE 7 HN PHE 7 1.740 1.463 3.721
45 HA PHE 7 HA PHE 7 1.101 -0.724 5.589
46 1HB PHE 7 HB2 PHE 7 1.764 0.704 7.426
47 2HB PHE 7 HB1 PHE 7 3.071 0.621 6.259
48 HD1 PHE 7 HD2 PHE 7 2.913 2.537 4.342
49 HD2 PHE 7 HD1 PHE 7 1.167 2.775 8.198
50 HE1 PHE 7 HE2 PHE 7 2.912 4.990 4.176
51 HE2 PHE 7 HE1 PHE 7 1.146 5.238 8.045
52 HZ PHE 7 HZ PHE 7 2.021 6.347 6.027
Start of MODEL 13
1 1H ACE 0 HA1 ACE 0 -5.339 -5.531 -4.067
2 2H ACE 0 HA2 ACE 0 -5.143 -7.030 -3.147
3 3H ACE 0 HA3 ACE 0 -3.837 -5.840 -3.182
4 H PHE 1 HN PHE 1 -3.707 -4.539 -1.548
5 HA PHE 1 HA PHE 1 -6.092 -3.943 0.035
6 1HB PHE 1 HB2 PHE 1 -4.556 -4.048 2.074
7 2HB PHE 1 HB1 PHE 1 -4.852 -5.591 1.309
8 HD1 PHE 1 HD1 PHE 1 -3.023 -6.016 -0.750
9 HD2 PHE 1 HD2 PHE 1 -2.368 -3.719 2.757
10 HE1 PHE 1 HE1 PHE 1 -0.618 -6.372 -0.981
11 HE2 PHE 1 HE2 PHE 1 0.052 -4.061 2.531
12 HZ PHE 1 HZ PHE 1 0.938 -5.386 0.663
13 H THR 2 HN THR 2 -2.940 -2.822 0.758
14 HA THR 2 HA THR 2 -3.608 -0.104 -0.175
15 HB THR 2 HB THR 2 -2.193 0.635 1.767
16 HG1 THR 2 HG1 THR 2 -1.009 -1.401 1.750
17 1HG2 THR 2 HG23 THR 2 -4.263 -1.526 2.358
18 2HG2 THR 2 HG22 THR 2 -3.843 -0.211 3.477
19 3HG2 THR 2 HG21 THR 2 -4.676 0.155 1.967
20 H LEU 3 HN LEU 3 -2.538 -1.298 -2.137
21 HA LEU 3 HA LEU 3 0.409 -1.181 -2.063
22 1HB LEU 3 HB2 LEU 3 -1.526 -1.598 -4.390
23 2HB LEU 3 HB1 LEU 3 0.210 -1.734 -4.510
24 HG LEU 3 HG LEU 3 -0.726 -3.979 -4.341
25 1HD1 LEU 3 HD13 LEU 3 1.442 -3.592 -3.184
26 2HD1 LEU 3 HD12 LEU 3 0.590 -3.211 -1.698
27 3HD1 LEU 3 HD11 LEU 3 0.510 -4.827 -2.364
28 1HD2 LEU 3 HD22 LEU 3 -2.859 -3.412 -3.143
29 2HD2 LEU 3 HD21 LEU 3 -2.007 -4.766 -2.421
30 3HD2 LEU 3 HD23 LEU 3 -1.950 -3.201 -1.649
31 H ASP 4 HN ASP 4 -0.733 1.056 -1.271
32 HA ASP 4 HA ASP 4 0.085 3.124 -3.175
33 1HB ASP 4 HB2 ASP 4 -1.801 4.552 -2.448
34 2HB ASP 4 HB1 ASP 4 -2.483 3.031 -2.994
35 H ALA 5 HN ALA 5 -0.663 2.178 0.072
36 HA ALA 5 HA ALA 5 1.375 4.081 1.133
37 1HB ALA 5 HB2 ALA 5 -0.893 4.492 1.961
38 2HB ALA 5 HB1 ALA 5 -0.989 2.823 2.511
39 3HB ALA 5 HB3 ALA 5 0.137 3.937 3.280
40 H ASP 6 HN ASP 6 0.131 0.928 1.725
41 HA ASP 6 HA ASP 6 0.961 -0.933 2.937
42 1HB ASP 6 HB2 ASP 6 3.387 -0.053 1.414
43 2HB ASP 6 HB1 ASP 6 3.188 -1.630 2.184
44 H PHE 7 HN PHE 7 1.111 1.437 4.228
45 HA PHE 7 HA PHE 7 2.395 2.776 5.760
46 1HB PHE 7 HB2 PHE 7 1.434 0.326 7.271
47 2HB PHE 7 HB1 PHE 7 1.332 2.013 7.760
48 HD1 PHE 7 HD1 PHE 7 0.120 3.542 5.805
49 HD2 PHE 7 HD2 PHE 7 -0.533 -0.615 6.458
50 HE1 PHE 7 HE1 PHE 7 -2.082 3.719 4.726
51 HE2 PHE 7 HE2 PHE 7 -2.729 -0.438 5.377
52 HZ PHE 7 HZ PHE 7 -3.505 1.733 4.501
Start of MODEL 14
1 1H ACE 0 HA1 ACE 0 -5.713 -6.092 -2.855
2 2H ACE 0 HA2 ACE 0 -4.186 -5.212 -2.928
3 3H ACE 0 HA3 ACE 0 -5.685 -4.455 -3.517
4 H PHE 1 HN PHE 1 -3.582 -4.181 -1.214
5 HA PHE 1 HA PHE 1 -5.561 -3.486 0.841
6 1HB PHE 1 HB2 PHE 1 -3.788 -4.117 2.548
7 2HB PHE 1 HB1 PHE 1 -4.470 -5.457 1.661
8 HD1 PHE 1 HD2 PHE 1 -3.073 -5.864 -0.714
9 HD2 PHE 1 HD1 PHE 1 -1.499 -4.253 2.885
10 HE1 PHE 1 HE2 PHE 1 -0.837 -6.576 -1.389
11 HE2 PHE 1 HE1 PHE 1 0.754 -4.955 2.217
12 HZ PHE 1 HZ PHE 1 1.097 -6.120 0.077
13 H THR 2 HN THR 2 -2.155 -2.977 0.925
14 HA THR 2 HA THR 2 -2.555 -0.041 0.784
15 HB THR 2 HB THR 2 -0.609 0.038 2.441
16 HG1 THR 2 HG1 THR 2 0.444 -1.807 2.547
17 1HG2 THR 2 HG21 THR 2 -2.802 -1.995 3.088
18 2HG2 THR 2 HG23 THR 2 -1.917 -1.033 4.295
19 3HG2 THR 2 HG22 THR 2 -3.045 -0.244 3.193
20 H LEU 3 HN LEU 3 -2.188 -1.157 -1.613
21 HA LEU 3 HA LEU 3 0.740 -0.943 -2.249
22 1HB LEU 3 HB2 LEU 3 -1.614 -1.455 -4.145
23 2HB LEU 3 HB1 LEU 3 0.074 -1.600 -4.551
24 HG LEU 3 HG LEU 3 -0.694 -3.831 -4.296
25 1HD1 LEU 3 HD12 LEU 3 1.478 -3.458 -3.182
26 2HD1 LEU 3 HD11 LEU 3 0.665 -3.117 -1.663
27 3HD1 LEU 3 HD13 LEU 3 0.575 -4.718 -2.365
28 1HD2 LEU 3 HD23 LEU 3 -2.819 -3.337 -3.134
29 2HD2 LEU 3 HD22 LEU 3 -1.971 -4.677 -2.392
30 3HD2 LEU 3 HD21 LEU 3 -1.956 -3.108 -1.621
31 H ASP 4 HN ASP 4 -0.636 1.085 -1.129
32 HA ASP 4 HA ASP 4 -0.638 3.274 -3.092
33 1HB ASP 4 HB2 ASP 4 -2.351 3.307 -0.562
34 2HB ASP 4 HB1 ASP 4 -2.542 4.272 -2.009
35 H ALA 5 HN ALA 5 -0.490 2.246 0.190
36 HA ALA 5 HA ALA 5 1.496 4.356 0.887
37 1HB ALA 5 HB1 ALA 5 -0.235 2.655 2.679
38 2HB ALA 5 HB3 ALA 5 0.914 3.831 3.251
39 3HB ALA 5 HB2 ALA 5 -0.498 4.357 2.331
40 H ASP 6 HN ASP 6 0.766 1.142 1.708
41 HA ASP 6 HA ASP 6 2.355 -0.755 1.357
42 1HB ASP 6 HB2 ASP 6 4.453 0.729 1.266
43 2HB ASP 6 HB1 ASP 6 4.245 1.051 2.981
44 H PHE 7 HN PHE 7 1.737 1.520 3.774
45 HA PHE 7 HA PHE 7 1.133 -0.538 5.795
46 1HB PHE 7 HB2 PHE 7 1.753 1.056 7.528
47 2HB PHE 7 HB1 PHE 7 3.077 0.855 6.397
48 HD1 PHE 7 HD1 PHE 7 2.954 2.597 4.317
49 HD2 PHE 7 HD2 PHE 7 1.218 3.200 8.134
50 HE1 PHE 7 HE1 PHE 7 3.005 5.029 3.941
51 HE2 PHE 7 HE2 PHE 7 1.253 5.639 7.776
52 HZ PHE 7 HZ PHE 7 2.150 6.557 5.674
Start of MODEL 15
1 1H ACE 0 HA1 ACE 0 -5.108 -5.466 -3.038
2 2H ACE 0 HA2 ACE 0 -4.886 -6.934 -2.073
3 3H ACE 0 HA3 ACE 0 -3.557 -5.779 -2.242
4 H PHE 1 HN PHE 1 -3.293 -4.404 -0.687
5 HA PHE 1 HA PHE 1 -5.551 -3.704 1.038
6 1HB PHE 1 HB2 PHE 1 -3.861 -3.719 2.956
7 2HB PHE 1 HB1 PHE 1 -4.236 -5.295 2.302
8 HD1 PHE 1 HD1 PHE 1 -2.574 -5.849 0.130
9 HD2 PHE 1 HD2 PHE 1 -1.620 -3.409 3.465
10 HE1 PHE 1 HE1 PHE 1 -0.198 -6.272 -0.257
11 HE2 PHE 1 HE2 PHE 1 0.769 -3.817 3.088
12 HZ PHE 1 HZ PHE 1 1.494 -5.248 1.225
13 H THR 2 HN THR 2 -2.345 -2.593 1.472
14 HA THR 2 HA THR 2 -3.063 0.097 0.500
15 HB THR 2 HB THR 2 -1.465 0.856 2.304
16 HG1 THR 2 HG1 THR 2 -0.419 -0.669 3.355
17 1HG2 THR 2 HG21 THR 2 -3.521 -1.246 3.135
18 2HG2 THR 2 HG23 THR 2 -3.002 0.113 4.155
19 3HG2 THR 2 HG22 THR 2 -3.962 0.417 2.711
20 H LEU 3 HN LEU 3 -2.225 -1.181 -1.531
21 HA LEU 3 HA LEU 3 0.750 -0.987 -1.766
22 1HB LEU 3 HB2 LEU 3 -1.361 -1.743 -3.852
23 2HB LEU 3 HB1 LEU 3 0.362 -1.831 -4.102
24 HG LEU 3 HG LEU 3 -0.393 -4.071 -3.654
25 1HD1 LEU 3 HD13 LEU 3 1.758 -3.474 -2.567
26 2HD1 LEU 3 HD12 LEU 3 0.904 -3.003 -1.105
27 3HD1 LEU 3 HD11 LEU 3 0.895 -4.674 -1.628
28 1HD2 LEU 3 HD22 LEU 3 -2.543 -3.515 -2.522
29 2HD2 LEU 3 HD21 LEU 3 -1.627 -4.739 -1.666
30 3HD2 LEU 3 HD23 LEU 3 -1.667 -3.103 -1.053
31 H ASP 4 HN ASP 4 -0.569 1.153 -1.077
32 HA ASP 4 HA ASP 4 -0.185 3.174 -3.158
33 1HB ASP 4 HB2 ASP 4 -2.132 4.372 -1.766
34 2HB ASP 4 HB1 ASP 4 -2.571 3.174 -2.968
35 H ALA 5 HN ALA 5 -0.400 2.325 0.179
36 HA ALA 5 HA ALA 5 1.382 4.562 1.010
37 1HB ALA 5 HB2 ALA 5 -0.193 2.577 2.696
38 2HB ALA 5 HB1 ALA 5 0.752 3.891 3.329
39 3HB ALA 5 HB3 ALA 5 -0.698 4.232 2.380
40 H ASP 6 HN ASP 6 0.841 1.258 1.487
41 HA ASP 6 HA ASP 6 2.546 -0.495 1.016
42 1HB ASP 6 HB2 ASP 6 4.564 1.057 1.200
43 2HB ASP 6 HB1 ASP 6 4.242 1.235 2.918
44 H PHE 7 HN PHE 7 1.675 1.406 3.663
45 HA PHE 7 HA PHE 7 1.104 -0.931 5.357
46 1HB PHE 7 HB2 PHE 7 1.473 0.455 7.316
47 2HB PHE 7 HB1 PHE 7 2.884 0.471 6.281
48 HD1 PHE 7 HD1 PHE 7 2.729 2.489 4.401
49 HD2 PHE 7 HD2 PHE 7 0.875 2.468 8.213
50 HE1 PHE 7 HE1 PHE 7 2.679 4.946 4.377
51 HE2 PHE 7 HE2 PHE 7 0.808 4.931 8.202
52 HZ PHE 7 HZ PHE 7 1.711 6.174 6.279
Start of MODEL 16
1 1H ACE 0 HA1 ACE 0 -4.901 -6.963 -2.114
2 2H ACE 0 HA2 ACE 0 -3.571 -5.815 -2.281
3 3H ACE 0 HA3 ACE 0 -5.142 -5.482 -3.044
4 H PHE 1 HN PHE 1 -3.286 -4.445 -0.716
5 HA PHE 1 HA PHE 1 -5.505 -3.805 1.079
6 1HB PHE 1 HB2 PHE 1 -3.768 -3.834 2.950
7 2HB PHE 1 HB1 PHE 1 -4.129 -5.405 2.272
8 HD1 PHE 1 HD2 PHE 1 -2.511 -5.877 0.047
9 HD2 PHE 1 HD1 PHE 1 -1.525 -3.491 3.410
10 HE1 PHE 1 HE2 PHE 1 -0.140 -6.242 -0.409
11 HE2 PHE 1 HE1 PHE 1 0.860 -3.841 2.967
12 HZ PHE 1 HZ PHE 1 1.569 -5.216 1.054
13 H THR 2 HN THR 2 -2.310 -2.648 1.470
14 HA THR 2 HA THR 2 -3.100 0.022 0.516
15 HB THR 2 HB THR 2 -1.478 0.820 2.274
16 HG1 THR 2 HG1 THR 2 -0.352 -0.662 3.280
17 1HG2 THR 2 HG21 THR 2 -3.472 -1.318 3.147
18 2HG2 THR 2 HG23 THR 2 -2.923 0.028 4.175
19 3HG2 THR 2 HG22 THR 2 -3.927 0.354 2.761
20 H LEU 3 HN LEU 3 -2.273 -1.184 -1.536
21 HA LEU 3 HA LEU 3 0.685 -0.980 -1.807
22 1HB LEU 3 HB2 LEU 3 -1.465 -1.645 -3.881
23 2HB LEU 3 HB1 LEU 3 0.252 -1.723 -4.173
24 HG LEU 3 HG LEU 3 -0.495 -3.981 -3.776
25 1HD1 LEU 3 HD12 LEU 3 1.689 -3.409 -2.741
26 2HD1 LEU 3 HD11 LEU 3 0.881 -2.991 -1.237
27 3HD1 LEU 3 HD13 LEU 3 0.861 -4.643 -1.816
28 1HD2 LEU 3 HD23 LEU 3 -2.610 -3.469 -2.555
29 2HD2 LEU 3 HD22 LEU 3 -1.662 -4.713 -1.765
30 3HD2 LEU 3 HD21 LEU 3 -1.685 -3.096 -1.106
31 H ASP 4 HN ASP 4 -0.638 1.226 -1.049
32 HA ASP 4 HA ASP 4 -0.153 3.208 -3.172
33 1HB ASP 4 HB2 ASP 4 -2.026 4.567 -2.280
34 2HB ASP 4 HB1 ASP 4 -2.664 2.976 -2.647
35 H ALA 5 HN ALA 5 -0.433 2.436 0.189
36 HA ALA 5 HA ALA 5 1.475 4.572 0.986
37 1HB ALA 5 HB3 ALA 5 -0.174 2.665 2.668
38 2HB ALA 5 HB2 ALA 5 0.838 3.925 3.316
39 3HB ALA 5 HB1 ALA 5 -0.597 4.344 2.370
40 H ASP 6 HN ASP 6 0.812 1.288 1.468
41 HA ASP 6 HA ASP 6 2.442 -0.526 1.003
42 1HB ASP 6 HB2 ASP 6 4.513 0.959 1.134
43 2HB ASP 6 HB1 ASP 6 4.239 1.147 2.860
44 H PHE 7 HN PHE 7 1.666 1.414 3.654
45 HA PHE 7 HA PHE 7 1.003 -0.909 5.339
46 1HB PHE 7 HB2 PHE 7 1.598 0.366 7.307
47 2HB PHE 7 HB1 PHE 7 2.944 0.380 6.182
48 HD1 PHE 7 HD1 PHE 7 2.757 2.462 4.383
49 HD2 PHE 7 HD2 PHE 7 1.068 2.366 8.272
50 HE1 PHE 7 HE1 PHE 7 2.744 4.919 4.428
51 HE2 PHE 7 HE2 PHE 7 1.042 4.830 8.330
52 HZ PHE 7 HZ PHE 7 1.881 6.109 6.401
Start of MODEL 17
1 1H ACE 0 HA1 ACE 0 -4.885 -6.992 -1.998
2 2H ACE 0 HA2 ACE 0 -3.576 -5.827 -2.194
3 3H ACE 0 HA3 ACE 0 -5.146 -5.545 -2.978
4 H PHE 1 HN PHE 1 -3.318 -4.424 -0.656
5 HA PHE 1 HA PHE 1 -5.565 -3.735 1.083
6 1HB PHE 1 HB2 PHE 1 -3.867 -3.737 2.991
7 2HB PHE 1 HB1 PHE 1 -4.218 -5.319 2.339
8 HD1 PHE 1 HD1 PHE 1 -2.555 -5.837 0.156
9 HD2 PHE 1 HD2 PHE 1 -1.634 -3.392 3.495
10 HE1 PHE 1 HE1 PHE 1 -0.176 -6.210 -0.249
11 HE2 PHE 1 HE2 PHE 1 0.759 -3.749 3.104
12 HZ PHE 1 HZ PHE 1 1.505 -5.158 1.229
13 H THR 2 HN THR 2 -2.376 -2.586 1.519
14 HA THR 2 HA THR 2 -3.110 0.071 0.479
15 HB THR 2 HB THR 2 -1.503 0.871 2.270
16 HG1 THR 2 HG1 THR 2 -0.457 -0.641 3.338
17 1HG2 THR 2 HG21 THR 2 -3.567 -1.205 3.132
18 2HG2 THR 2 HG23 THR 2 -3.041 0.171 4.128
19 3HG2 THR 2 HG22 THR 2 -3.994 0.454 2.674
20 H LEU 3 HN LEU 3 -2.269 -1.185 -1.526
21 HA LEU 3 HA LEU 3 0.693 -1.049 -1.752
22 1HB LEU 3 HB2 LEU 3 -1.450 -1.683 -3.844
23 2HB LEU 3 HB1 LEU 3 0.267 -1.792 -4.127
24 HG LEU 3 HG LEU 3 -0.554 -4.035 -3.715
25 1HD1 LEU 3 HD13 LEU 3 1.670 -3.516 -2.733
26 2HD1 LEU 3 HD12 LEU 3 0.906 -3.060 -1.217
27 3HD1 LEU 3 HD11 LEU 3 0.826 -4.717 -1.776
28 1HD2 LEU 3 HD22 LEU 3 -2.623 -3.451 -2.441
29 2HD2 LEU 3 HD21 LEU 3 -1.687 -4.718 -1.672
30 3HD2 LEU 3 HD23 LEU 3 -1.647 -3.098 -1.019
31 H ASP 4 HN ASP 4 -0.729 1.191 -1.073
32 HA ASP 4 HA ASP 4 -0.097 3.148 -3.171
33 1HB ASP 4 HB2 ASP 4 -1.986 4.551 -2.251
34 2HB ASP 4 HB1 ASP 4 -2.566 3.061 -2.952
35 H ALA 5 HN ALA 5 -0.337 2.314 0.167
36 HA ALA 5 HA ALA 5 1.407 4.577 1.000
37 1HB ALA 5 HB1 ALA 5 -0.174 2.590 2.681
38 2HB ALA 5 HB3 ALA 5 0.759 3.912 3.317
39 3HB ALA 5 HB2 ALA 5 -0.688 4.242 2.356
40 H ASP 6 HN ASP 6 0.851 1.274 1.454
41 HA ASP 6 HA ASP 6 2.544 -0.482 0.985
42 1HB ASP 6 HB2 ASP 6 4.584 1.025 1.189
43 2HB ASP 6 HB1 ASP 6 4.242 1.220 2.905
44 H PHE 7 HN PHE 7 1.636 1.399 3.630
45 HA PHE 7 HA PHE 7 1.080 -0.952 5.309
46 1HB PHE 7 HB2 PHE 7 1.458 0.410 7.284
47 2HB PHE 7 HB1 PHE 7 2.869 0.435 6.248
48 HD1 PHE 7 HD1 PHE 7 2.711 2.472 4.388
49 HD2 PHE 7 HD2 PHE 7 0.874 2.415 8.209
50 HE1 PHE 7 HE1 PHE 7 2.669 4.930 4.391
51 HE2 PHE 7 HE2 PHE 7 0.815 4.879 8.225
52 HZ PHE 7 HZ PHE 7 1.714 6.140 6.312
Start of MODEL 18
1 1H ACE 0 HA1 ACE 0 -3.556 -5.788 -2.358
2 2H ACE 0 HA2 ACE 0 -5.152 -5.509 -3.082
3 3H ACE 0 HA3 ACE 0 -4.832 -6.983 -2.148
4 H PHE 1 HN PHE 1 -3.259 -4.429 -0.794
5 HA PHE 1 HA PHE 1 -5.453 -3.824 1.043
6 1HB PHE 1 HB2 PHE 1 -3.682 -3.835 2.884
7 2HB PHE 1 HB1 PHE 1 -4.040 -5.407 2.214
8 HD1 PHE 1 HD1 PHE 1 -2.462 -5.873 -0.036
9 HD2 PHE 1 HD2 PHE 1 -1.431 -3.463 3.297
10 HE1 PHE 1 HE1 PHE 1 -0.096 -6.221 -0.535
11 HE2 PHE 1 HE2 PHE 1 0.950 -3.796 2.807
12 HZ PHE 1 HZ PHE 1 1.631 -5.174 0.887
13 H THR 2 HN THR 2 -2.266 -2.633 1.382
14 HA THR 2 HA THR 2 -3.084 0.045 0.456
15 HB THR 2 HB THR 2 -1.477 0.846 2.202
16 HG1 THR 2 HG1 THR 2 -0.315 -0.609 3.203
17 1HG2 THR 2 HG23 THR 2 -3.406 -1.343 3.101
18 2HG2 THR 2 HG22 THR 2 -2.877 0.013 4.125
19 3HG2 THR 2 HG21 THR 2 -3.918 0.313 2.730
20 H LEU 3 HN LEU 3 -2.275 -1.151 -1.612
21 HA LEU 3 HA LEU 3 0.688 -0.930 -1.917
22 1HB LEU 3 HB2 LEU 3 -1.483 -1.628 -3.963
23 2HB LEU 3 HB1 LEU 3 0.229 -1.694 -4.276
24 HG LEU 3 HG LEU 3 -0.502 -3.956 -3.869
25 1HD1 LEU 3 HD13 LEU 3 1.693 -3.370 -2.862
26 2HD1 LEU 3 HD12 LEU 3 0.900 -2.951 -1.349
27 3HD1 LEU 3 HD11 LEU 3 0.882 -4.606 -1.922
28 1HD2 LEU 3 HD23 LEU 3 -2.604 -3.446 -2.622
29 2HD2 LEU 3 HD22 LEU 3 -1.642 -4.690 -1.847
30 3HD2 LEU 3 HD21 LEU 3 -1.661 -3.074 -1.183
31 H ASP 4 HN ASP 4 -0.576 1.185 -1.115
32 HA ASP 4 HA ASP 4 -0.251 3.273 -3.138
33 1HB ASP 4 HB2 ASP 4 -2.137 4.433 -1.627
34 2HB ASP 4 HB1 ASP 4 -2.627 3.296 -2.867
35 H ALA 5 HN ALA 5 -0.366 2.319 0.180
36 HA ALA 5 HA ALA 5 1.535 4.473 0.983
37 1HB ALA 5 HB3 ALA 5 -0.213 2.647 2.662
38 2HB ALA 5 HB2 ALA 5 0.782 3.904 3.350
39 3HB ALA 5 HB1 ALA 5 -0.584 4.324 2.320
40 H ASP 6 HN ASP 6 0.783 1.211 1.570
41 HA ASP 6 HA ASP 6 2.349 -0.693 1.149
42 1HB ASP 6 HB2 ASP 6 4.447 0.685 1.044
43 2HB ASP 6 HB1 ASP 6 4.282 1.068 2.741
44 H PHE 7 HN PHE 7 1.768 1.421 3.662
45 HA PHE 7 HA PHE 7 1.125 -0.689 5.606
46 1HB PHE 7 HB2 PHE 7 1.651 1.392 7.217
47 2HB PHE 7 HB1 PHE 7 2.927 0.364 6.581
48 HD1 PHE 7 HD1 PHE 7 1.122 3.604 5.946
49 HD2 PHE 7 HD2 PHE 7 4.435 1.134 4.994
50 HE1 PHE 7 HE1 PHE 7 2.163 5.480 4.764
51 HE2 PHE 7 HE2 PHE 7 5.504 3.016 3.809
52 HZ PHE 7 HZ PHE 7 4.360 5.192 3.684
Start of MODEL 19
1 1H ACE 0 HA1 ACE 0 -5.598 -4.567 -4.153
2 2H ACE 0 HA2 ACE 0 -5.673 -6.284 -3.722
3 3H ACE 0 HA3 ACE 0 -4.119 -5.438 -3.719
4 H PHE 1 HN PHE 1 -3.480 -4.337 -1.998
5 HA PHE 1 HA PHE 1 -5.348 -4.125 0.258
6 1HB PHE 1 HB2 PHE 1 -3.435 -4.768 1.731
7 2HB PHE 1 HB1 PHE 1 -4.008 -6.043 0.662
8 HD1 PHE 1 HD1 PHE 1 -2.698 -5.933 -1.740
9 HD2 PHE 1 HD2 PHE 1 -1.134 -4.751 2.009
10 HE1 PHE 1 HE1 PHE 1 -0.461 -6.324 -2.585
11 HE2 PHE 1 HE2 PHE 1 1.148 -5.139 1.188
12 HZ PHE 1 HZ PHE 1 1.506 -5.933 -1.116
13 H THR 2 HN THR 2 -2.041 -3.274 0.293
14 HA THR 2 HA THR 2 -2.756 -0.425 0.557
15 HB THR 2 HB THR 2 -0.588 -0.365 1.885
16 HG1 THR 2 HG1 THR 2 0.563 -2.152 1.492
17 1HG2 THR 2 HG21 THR 2 -2.623 -2.570 2.542
18 2HG2 THR 2 HG23 THR 2 -1.623 -1.737 3.763
19 3HG2 THR 2 HG22 THR 2 -2.885 -0.853 2.897
20 H LEU 3 HN LEU 3 -2.741 -1.000 -1.842
21 HA LEU 3 HA LEU 3 -0.056 -0.798 -3.082
22 1HB LEU 3 HB2 LEU 3 -2.705 -0.503 -4.538
23 2HB LEU 3 HB1 LEU 3 -1.194 -1.137 -5.153
24 HG LEU 3 HG LEU 3 -3.173 -2.454 -3.265
25 1HD1 LEU 3 HD13 LEU 3 -1.939 -3.349 -5.873
26 2HD1 LEU 3 HD12 LEU 3 -3.042 -4.305 -4.913
27 3HD1 LEU 3 HD11 LEU 3 -3.591 -2.796 -5.617
28 1HD2 LEU 3 HD22 LEU 3 -0.314 -3.418 -3.699
29 2HD2 LEU 3 HD21 LEU 3 -1.010 -2.884 -2.178
30 3HD2 LEU 3 HD23 LEU 3 -1.611 -4.334 -2.961
31 H ASP 4 HN ASP 4 -0.799 1.118 -1.297
32 HA ASP 4 HA ASP 4 -0.708 3.613 -2.852
33 1HB ASP 4 HB2 ASP 4 -2.172 4.719 -1.186
34 2HB ASP 4 HB1 ASP 4 -3.026 3.326 -1.817
35 H ALA 5 HN ALA 5 -0.326 2.135 0.277
36 HA ALA 5 HA ALA 5 2.246 3.625 0.626
37 1HB ALA 5 HB2 ALA 5 0.184 3.082 2.787
38 2HB ALA 5 HB1 ALA 5 1.768 3.782 3.051
39 3HB ALA 5 HB3 ALA 5 0.568 4.644 2.088
40 H ASP 6 HN ASP 6 0.649 1.328 2.537
41 HA ASP 6 HA ASP 6 1.175 -1.076 2.742
42 1HB ASP 6 HB2 ASP 6 3.364 -0.895 1.387
43 2HB ASP 6 HB1 ASP 6 4.094 -0.144 2.804
44 H PHE 7 HN PHE 7 2.294 1.810 4.003
45 HA PHE 7 HA PHE 7 2.142 0.850 6.781
46 1HB PHE 7 HB2 PHE 7 3.832 2.514 7.395
47 2HB PHE 7 HB1 PHE 7 4.462 1.516 6.094
48 HD1 PHE 7 HD1 PHE 7 3.852 2.427 3.658
49 HD2 PHE 7 HD2 PHE 7 4.013 4.815 7.152
50 HE1 PHE 7 HE1 PHE 7 4.148 4.417 2.260
51 HE2 PHE 7 HE2 PHE 7 4.329 6.833 5.769
52 HZ PHE 7 HZ PHE 7 4.400 6.636 3.313
Start of MODEL 20
1 1H ACE 0 HA1 ACE 0 -4.197 -5.263 -2.812
2 2H ACE 0 HA2 ACE 0 -5.661 -4.506 -3.470
3 3H ACE 0 HA3 ACE 0 -5.728 -6.126 -2.749
4 H PHE 1 HN PHE 1 -3.619 -4.189 -1.122
5 HA PHE 1 HA PHE 1 -5.635 -3.394 0.857
6 1HB PHE 1 HB2 PHE 1 -3.917 -3.994 2.629
7 2HB PHE 1 HB1 PHE 1 -4.593 -5.353 1.765
8 HD1 PHE 1 HD1 PHE 1 -3.140 -5.853 -0.555
9 HD2 PHE 1 HD2 PHE 1 -1.642 -4.147 3.030
10 HE1 PHE 1 HE1 PHE 1 -0.897 -6.610 -1.149
11 HE2 PHE 1 HE2 PHE 1 0.620 -4.895 2.445
12 HZ PHE 1 HZ PHE 1 1.005 -6.131 0.351
13 H THR 2 HN THR 2 -2.227 -2.930 1.016
14 HA THR 2 HA THR 2 -2.575 0.008 0.803
15 HB THR 2 HB THR 2 -0.665 0.089 2.481
16 HG1 THR 2 HG1 THR 2 0.352 -1.751 2.692
17 1HG2 THR 2 HG21 THR 2 -2.911 -1.886 3.127
18 2HG2 THR 2 HG23 THR 2 -2.032 -0.919 4.330
19 3HG2 THR 2 HG22 THR 2 -3.112 -0.129 3.181
20 H LEU 3 HN LEU 3 -2.196 -1.173 -1.570
21 HA LEU 3 HA LEU 3 0.742 -1.045 -2.177
22 1HB LEU 3 HB2 LEU 3 -1.597 -1.557 -4.088
23 2HB LEU 3 HB1 LEU 3 0.092 -1.737 -4.473
24 HG LEU 3 HG LEU 3 -0.716 -3.946 -4.165
25 1HD1 LEU 3 HD11 LEU 3 1.460 -3.584 -3.056
26 2HD1 LEU 3 HD13 LEU 3 0.650 -3.185 -1.549
27 3HD1 LEU 3 HD12 LEU 3 0.531 -4.804 -2.207
28 1HD2 LEU 3 HD22 LEU 3 -2.834 -3.391 -3.017
29 2HD2 LEU 3 HD21 LEU 3 -2.003 -4.723 -2.242
30 3HD2 LEU 3 HD23 LEU 3 -1.968 -3.136 -1.510
31 H ASP 4 HN ASP 4 -0.636 1.049 -1.164
32 HA ASP 4 HA ASP 4 -0.416 3.196 -3.144
33 1HB ASP 4 HB2 ASP 4 -2.357 4.245 -1.682
34 2HB ASP 4 HB1 ASP 4 -2.797 3.001 -2.838
35 H ALA 5 HN ALA 5 -0.459 2.196 0.152
36 HA ALA 5 HA ALA 5 1.323 4.438 0.973
37 1HB ALA 5 HB1 ALA 5 -0.327 2.539 2.649
38 2HB ALA 5 HB3 ALA 5 0.687 3.796 3.303
39 3HB ALA 5 HB2 ALA 5 -0.734 4.217 2.336
40 H ASP 6 HN ASP 6 0.776 1.151 1.612
41 HA ASP 6 HA ASP 6 2.471 -0.633 1.256
42 1HB ASP 6 HB2 ASP 6 4.479 0.942 1.216
43 2HB ASP 6 HB1 ASP 6 4.239 1.247 2.930
44 H PHE 7 HN PHE 7 1.700 1.492 3.762
45 HA PHE 7 HA PHE 7 1.170 -0.693 5.666
46 1HB PHE 7 HB2 PHE 7 1.748 0.794 7.491
47 2HB PHE 7 HB1 PHE 7 3.069 0.755 6.337
48 HD1 PHE 7 HD1 PHE 7 2.774 2.634 4.364
49 HD2 PHE 7 HD2 PHE 7 1.131 2.857 8.265
50 HE1 PHE 7 HE1 PHE 7 2.658 5.079 4.160
51 HE2 PHE 7 HE2 PHE 7 1.001 5.313 8.077
52 HZ PHE 7 HZ PHE 7 1.767 6.427 6.019
Start of MODEL 21
1 1H ACE 0 HA1 ACE 0 -4.539 -5.639 -3.088
2 2H ACE 0 HA2 ACE 0 -4.328 -7.075 -2.075
3 3H ACE 0 HA3 ACE 0 -3.060 -5.843 -2.134
4 H PHE 1 HN PHE 1 -3.024 -4.468 -0.613
5 HA PHE 1 HA PHE 1 -5.450 -3.829 0.908
6 1HB PHE 1 HB2 PHE 1 -3.983 -3.767 2.956
7 2HB PHE 1 HB1 PHE 1 -4.161 -5.365 2.255
8 HD1 PHE 1 HD1 PHE 1 -2.244 -5.733 0.279
9 HD2 PHE 1 HD2 PHE 1 -1.847 -3.342 3.751
10 HE1 PHE 1 HE1 PHE 1 0.165 -5.977 0.136
11 HE2 PHE 1 HE2 PHE 1 0.594 -3.579 3.637
12 HZ PHE 1 HZ PHE 1 1.621 -4.895 1.832
13 H THR 2 HN THR 2 -2.284 -2.594 1.446
14 HA THR 2 HA THR 2 -3.146 0.061 0.492
15 HB THR 2 HB THR 2 -1.559 0.897 2.263
16 HG1 THR 2 HG1 THR 2 -0.381 -0.546 3.263
17 1HG2 THR 2 HG21 THR 2 -3.508 -1.299 3.114
18 2HG2 THR 2 HG23 THR 2 -2.986 0.051 4.156
19 3HG2 THR 2 HG22 THR 2 -3.988 0.366 2.737
20 H LEU 3 HN LEU 3 -2.359 -1.143 -1.501
21 HA LEU 3 HA LEU 3 0.575 -1.033 -1.908
22 1HB LEU 3 HB2 LEU 3 -1.784 -1.675 -3.730
23 2HB LEU 3 HB1 LEU 3 -0.134 -1.656 -4.306
24 HG LEU 3 HG LEU 3 0.522 -3.517 -2.949
25 1HD1 LEU 3 HD11 LEU 3 -2.131 -3.244 -1.479
26 2HD1 LEU 3 HD13 LEU 3 -0.972 -4.554 -1.252
27 3HD1 LEU 3 HD12 LEU 3 -0.555 -2.916 -0.789
28 1HD2 LEU 3 HD22 LEU 3 -0.892 -4.160 -4.891
29 2HD2 LEU 3 HD21 LEU 3 -1.129 -5.280 -3.560
30 3HD2 LEU 3 HD23 LEU 3 -2.332 -4.044 -3.892
31 H ASP 4 HN ASP 4 -0.684 1.224 -1.083
32 HA ASP 4 HA ASP 4 -0.142 3.227 -3.170
33 1HB ASP 4 HB2 ASP 4 -1.984 4.621 -2.275
34 2HB ASP 4 HB1 ASP 4 -2.659 3.050 -2.662
35 H ALA 5 HN ALA 5 -0.441 2.414 0.178
36 HA ALA 5 HA ALA 5 1.503 4.510 1.001
37 1HB ALA 5 HB1 ALA 5 -0.237 2.641 2.639
38 2HB ALA 5 HB3 ALA 5 0.743 3.889 3.357
39 3HB ALA 5 HB2 ALA 5 -0.617 4.322 2.323
40 H ASP 6 HN ASP 6 0.787 1.234 1.522
41 HA ASP 6 HA ASP 6 2.371 -0.645 1.083
42 1HB ASP 6 HB2 ASP 6 4.466 0.728 1.035
43 2HB ASP 6 HB1 ASP 6 4.270 1.090 2.737
44 H PHE 7 HN PHE 7 1.640 1.397 3.613
45 HA PHE 7 HA PHE 7 1.052 -0.788 5.488
46 1HB PHE 7 HB2 PHE 7 1.517 1.249 7.176
47 2HB PHE 7 HB1 PHE 7 2.814 0.242 6.545
48 HD1 PHE 7 HD1 PHE 7 1.017 3.497 5.955
49 HD2 PHE 7 HD2 PHE 7 4.361 1.062 5.020
50 HE1 PHE 7 HE1 PHE 7 2.086 5.409 4.856
51 HE2 PHE 7 HE2 PHE 7 5.456 2.979 3.918
52 HZ PHE 7 HZ PHE 7 4.310 5.156 3.826
Start of MODEL 22
1 1H ACE 0 HA1 ACE 0 -4.358 -5.624 -3.056
2 2H ACE 0 HA2 ACE 0 -4.243 -7.049 -2.013
3 3H ACE 0 HA3 ACE 0 -2.946 -5.847 -2.009
4 H PHE 1 HN PHE 1 -2.974 -4.443 -0.525
5 HA PHE 1 HA PHE 1 -5.467 -3.747 0.860
6 1HB PHE 1 HB2 PHE 1 -4.109 -3.649 2.974
7 2HB PHE 1 HB1 PHE 1 -4.257 -5.259 2.295
8 HD1 PHE 1 HD1 PHE 1 -2.243 -5.678 0.431
9 HD2 PHE 1 HD2 PHE 1 -2.016 -3.207 3.866
10 HE1 PHE 1 HE1 PHE 1 0.168 -5.933 0.419
11 HE2 PHE 1 HE2 PHE 1 0.427 -3.454 3.882
12 HZ PHE 1 HZ PHE 1 1.541 -4.814 2.162
13 H THR 2 HN THR 2 -2.287 -2.545 1.428
14 HA THR 2 HA THR 2 -3.104 0.136 0.487
15 HB THR 2 HB THR 2 -1.554 0.946 2.283
16 HG1 THR 2 HG1 THR 2 -0.402 -0.502 3.313
17 1HG2 THR 2 HG21 THR 2 -3.504 -1.259 3.113
18 2HG2 THR 2 HG23 THR 2 -2.997 0.089 4.161
19 3HG2 THR 2 HG22 THR 2 -3.991 0.403 2.736
20 H LEU 3 HN LEU 3 -2.302 -1.155 -1.482
21 HA LEU 3 HA LEU 3 0.645 -1.035 -1.852
22 1HB LEU 3 HB2 LEU 3 -1.679 -1.797 -3.677
23 2HB LEU 3 HB1 LEU 3 -0.022 -1.773 -4.233
24 HG LEU 3 HG LEU 3 0.641 -3.576 -2.798
25 1HD1 LEU 3 HD11 LEU 3 -2.035 -3.274 -1.379
26 2HD1 LEU 3 HD13 LEU 3 -0.876 -4.570 -1.085
27 3HD1 LEU 3 HD12 LEU 3 -0.468 -2.915 -0.680
28 1HD2 LEU 3 HD23 LEU 3 -0.733 -4.309 -4.737
29 2HD2 LEU 3 HD22 LEU 3 -0.977 -5.382 -3.371
30 3HD2 LEU 3 HD21 LEU 3 -2.191 -4.175 -3.766
31 H ASP 4 HN ASP 4 -0.620 1.170 -1.105
32 HA ASP 4 HA ASP 4 -0.201 3.197 -3.169
33 1HB ASP 4 HB2 ASP 4 -2.100 4.434 -1.752
34 2HB ASP 4 HB1 ASP 4 -2.586 3.251 -2.949
35 H ALA 5 HN ALA 5 -0.394 2.329 0.175
36 HA ALA 5 HA ALA 5 1.469 4.520 0.967
37 1HB ALA 5 HB2 ALA 5 -0.155 2.613 2.678
38 2HB ALA 5 HB1 ALA 5 0.848 3.890 3.306
39 3HB ALA 5 HB3 ALA 5 -0.597 4.285 2.366
40 H ASP 6 HN ASP 6 0.831 1.246 1.550
41 HA ASP 6 HA ASP 6 2.502 -0.554 1.078
42 1HB ASP 6 HB2 ASP 6 4.571 0.903 1.251
43 2HB ASP 6 HB1 ASP 6 4.223 1.173 2.955
44 H PHE 7 HN PHE 7 1.627 1.380 3.700
45 HA PHE 7 HA PHE 7 0.967 -0.952 5.372
46 1HB PHE 7 HB2 PHE 7 1.545 0.307 7.357
47 2HB PHE 7 HB1 PHE 7 2.904 0.340 6.247
48 HD1 PHE 7 HD1 PHE 7 2.712 2.431 4.462
49 HD2 PHE 7 HD2 PHE 7 1.001 2.296 8.340
50 HE1 PHE 7 HE1 PHE 7 2.680 4.887 4.522
51 HE2 PHE 7 HE2 PHE 7 0.956 4.759 8.414
52 HZ PHE 7 HZ PHE 7 1.796 6.059 6.499
Start of MODEL 23
1 1H ACE 0 HA1 ACE 0 -5.080 -5.583 -2.978
2 2H ACE 0 HA2 ACE 0 -4.789 -7.033 -2.006
3 3H ACE 0 HA3 ACE 0 -3.509 -5.829 -2.202
4 H PHE 1 HN PHE 1 -3.272 -4.441 -0.656
5 HA PHE 1 HA PHE 1 -5.530 -3.788 1.083
6 1HB PHE 1 HB2 PHE 1 -3.837 -3.774 2.995
7 2HB PHE 1 HB1 PHE 1 -4.165 -5.360 2.336
8 HD1 PHE 1 HD1 PHE 1 -2.489 -5.841 0.150
9 HD2 PHE 1 HD2 PHE 1 -1.611 -3.409 3.509
10 HE1 PHE 1 HE1 PHE 1 -0.105 -6.181 -0.249
11 HE2 PHE 1 HE2 PHE 1 0.787 -3.733 3.124
12 HZ PHE 1 HZ PHE 1 1.558 -5.119 1.243
13 H THR 2 HN THR 2 -2.353 -2.600 1.525
14 HA THR 2 HA THR 2 -3.132 0.042 0.492
15 HB THR 2 HB THR 2 -1.529 0.870 2.283
16 HG1 THR 2 HG1 THR 2 -0.460 -0.631 3.343
17 1HG2 THR 2 HG22 THR 2 -3.567 -1.234 3.138
18 2HG2 THR 2 HG21 THR 2 -3.057 0.148 4.138
19 3HG2 THR 2 HG23 THR 2 -4.013 0.422 2.683
20 H LEU 3 HN LEU 3 -2.270 -1.187 -1.522
21 HA LEU 3 HA LEU 3 0.691 -0.993 -1.748
22 1HB LEU 3 HB2 LEU 3 -1.436 -1.678 -3.840
23 2HB LEU 3 HB1 LEU 3 0.284 -1.753 -4.119
24 HG LEU 3 HG LEU 3 -0.481 -4.010 -3.703
25 1HD1 LEU 3 HD11 LEU 3 1.717 -3.434 -2.695
26 2HD1 LEU 3 HD13 LEU 3 0.924 -2.993 -1.190
27 3HD1 LEU 3 HD12 LEU 3 0.892 -4.654 -1.745
28 1HD2 LEU 3 HD22 LEU 3 -2.579 -3.472 -2.460
29 2HD2 LEU 3 HD21 LEU 3 -1.624 -4.714 -1.673
30 3HD2 LEU 3 HD23 LEU 3 -1.631 -3.092 -1.026
31 H ASP 4 HN ASP 4 -0.646 1.227 -1.040
32 HA ASP 4 HA ASP 4 -0.117 3.186 -3.174
33 1HB ASP 4 HB2 ASP 4 -2.001 4.559 -2.326
34 2HB ASP 4 HB1 ASP 4 -2.636 2.965 -2.684
35 H ALA 5 HN ALA 5 -0.449 2.440 0.183
36 HA ALA 5 HA ALA 5 1.422 4.589 1.014
37 1HB ALA 5 HB3 ALA 5 -0.189 2.617 2.683
38 2HB ALA 5 HB2 ALA 5 0.785 3.903 3.329
39 3HB ALA 5 HB1 ALA 5 -0.658 4.287 2.385
40 H ASP 6 HN ASP 6 0.824 1.292 1.461
41 HA ASP 6 HA ASP 6 2.486 -0.488 0.974
42 1HB ASP 6 HB2 ASP 6 4.549 0.992 1.154
43 2HB ASP 6 HB1 ASP 6 4.232 1.189 2.874
44 H PHE 7 HN PHE 7 1.620 1.406 3.625
45 HA PHE 7 HA PHE 7 1.066 -0.940 5.311
46 1HB PHE 7 HB2 PHE 7 1.478 0.425 7.276
47 2HB PHE 7 HB1 PHE 7 2.874 0.441 6.219
48 HD1 PHE 7 HD2 PHE 7 2.750 2.462 4.380
49 HD2 PHE 7 HD1 PHE 7 0.852 2.436 8.170
50 HE1 PHE 7 HE2 PHE 7 2.719 4.924 4.369
51 HE2 PHE 7 HE1 PHE 7 0.802 4.901 8.172
52 HZ PHE 7 HZ PHE 7 1.736 6.147 6.266
Start of MODEL 24
1 1H ACE 0 HA1 ACE 0 -4.159 -5.298 -2.793
2 2H ACE 0 HA2 ACE 0 -5.638 -4.571 -3.451
3 3H ACE 0 HA3 ACE 0 -5.674 -6.188 -2.717
4 H PHE 1 HN PHE 1 -3.592 -4.207 -1.109
5 HA PHE 1 HA PHE 1 -5.615 -3.423 0.867
6 1HB PHE 1 HB1 PHE 1 -3.894 -3.999 2.643
7 2HB PHE 1 HB2 PHE 1 -4.554 -5.368 1.785
8 HD1 PHE 1 HD1 PHE 1 -3.092 -5.860 -0.535
9 HD2 PHE 1 HD2 PHE 1 -1.618 -4.130 3.050
10 HE1 PHE 1 HE1 PHE 1 -0.841 -6.596 -1.123
11 HE2 PHE 1 HE2 PHE 1 0.653 -4.858 2.470
12 HZ PHE 1 HZ PHE 1 1.054 -6.094 0.379
13 H THR 2 HN THR 2 -2.211 -2.926 1.024
14 HA THR 2 HA THR 2 -2.587 0.007 0.800
15 HB THR 2 HB THR 2 -0.669 0.107 2.469
16 HG1 THR 2 HG1 THR 2 0.363 -1.728 2.668
17 1HG2 THR 2 HG23 THR 2 -2.906 -1.874 3.126
18 2HG2 THR 2 HG22 THR 2 -2.031 -0.900 4.326
19 3HG2 THR 2 HG21 THR 2 -3.112 -0.116 3.174
20 H LEU 3 HN LEU 3 -2.206 -1.174 -1.570
21 HA LEU 3 HA LEU 3 0.728 -1.029 -2.188
22 1HB LEU 3 HB2 LEU 3 -1.623 -1.556 -4.081
23 2HB LEU 3 HB1 LEU 3 0.063 -1.717 -4.487
24 HG LEU 3 HG LEU 3 -0.721 -3.936 -4.173
25 1HD1 LEU 3 HD11 LEU 3 1.467 -3.554 -3.094
26 2HD1 LEU 3 HD13 LEU 3 0.675 -3.164 -1.574
27 3HD1 LEU 3 HD12 LEU 3 0.562 -4.783 -2.232
28 1HD2 LEU 3 HD22 LEU 3 -2.827 -3.405 -2.992
29 2HD2 LEU 3 HD21 LEU 3 -1.970 -4.728 -2.230
30 3HD2 LEU 3 HD23 LEU 3 -1.941 -3.142 -1.498
31 H ASP 4 HN ASP 4 -0.617 1.060 -1.162
32 HA ASP 4 HA ASP 4 -0.422 3.210 -3.142
33 1HB ASP 4 HB2 ASP 4 -2.344 4.262 -1.654
34 2HB ASP 4 HB1 ASP 4 -2.800 3.027 -2.814
35 H ALA 5 HN ALA 5 -0.440 2.206 0.154
36 HA ALA 5 HA ALA 5 1.365 4.439 0.959
37 1HB ALA 5 HB2 ALA 5 -0.294 2.558 2.654
38 2HB ALA 5 HB1 ALA 5 0.743 3.803 3.296
39 3HB ALA 5 HB3 ALA 5 -0.681 4.241 2.341
40 H ASP 6 HN ASP 6 0.784 1.169 1.648
41 HA ASP 6 HA ASP 6 2.473 -0.630 1.275
42 1HB ASP 6 HB2 ASP 6 4.516 0.873 1.272
43 2HB ASP 6 HB1 ASP 6 4.222 1.248 2.967
44 H PHE 7 HN PHE 7 1.667 1.488 3.776
45 HA PHE 7 HA PHE 7 1.123 -0.704 5.667
46 1HB PHE 7 HB2 PHE 7 1.716 0.766 7.494
47 2HB PHE 7 HB1 PHE 7 3.032 0.737 6.334
48 HD1 PHE 7 HD2 PHE 7 2.802 2.621 4.406
49 HD2 PHE 7 HD1 PHE 7 1.001 2.813 8.238
50 HE1 PHE 7 HE2 PHE 7 2.678 5.071 4.211
51 HE2 PHE 7 HE1 PHE 7 0.856 5.269 8.057
52 HZ PHE 7 HZ PHE 7 1.697 6.401 6.037
Start of MODEL 25
1 1H ACE 0 HA1 ACE 0 -2.916 -7.666 -0.322
2 2H ACE 0 HA2 ACE 0 -2.299 -6.164 -1.009
3 3H ACE 0 HA3 ACE 0 -3.873 -6.832 -1.548
4 H PHE 1 HN PHE 1 -2.839 -4.375 -0.246
5 HA PHE 1 HA PHE 1 -5.024 -3.945 1.570
6 1HB PHE 1 HB2 PHE 1 -3.501 -3.071 3.395
7 2HB PHE 1 HB1 PHE 1 -3.431 -4.800 3.171
8 HD1 PHE 1 HD2 PHE 1 -1.436 -4.352 0.528
9 HD2 PHE 1 HD1 PHE 1 -1.424 -3.182 4.628
10 HE1 PHE 1 HE2 PHE 1 0.911 -4.231 0.445
11 HE2 PHE 1 HE1 PHE 1 1.014 -3.033 4.534
12 HZ PHE 1 HZ PHE 1 2.204 -3.561 2.429
13 H THR 2 HN THR 2 -2.126 -2.117 1.529
14 HA THR 2 HA THR 2 -3.430 0.051 -0.008
15 HB THR 2 HB THR 2 -2.172 1.605 1.478
16 HG1 THR 2 HG1 THR 2 -1.281 -0.262 3.229
17 1HG2 THR 2 HG22 THR 2 -3.332 -0.744 3.069
18 2HG2 THR 2 HG21 THR 2 -3.168 0.917 3.669
19 3HG2 THR 2 HG23 THR 2 -4.332 0.544 2.393
20 H LEU 3 HN LEU 3 -2.526 -0.717 -1.988
21 HA LEU 3 HA LEU 3 0.459 -0.805 -2.123
22 1HB LEU 3 HB2 LEU 3 -1.643 -1.335 -4.280
23 2HB LEU 3 HB1 LEU 3 0.067 -1.664 -4.413
24 HG LEU 3 HG LEU 3 -0.862 -3.790 -3.899
25 1HD1 LEU 3 HD11 LEU 3 1.086 -3.343 -2.426
26 2HD1 LEU 3 HD13 LEU 3 0.036 -2.708 -1.175
27 3HD1 LEU 3 HD12 LEU 3 -0.061 -4.393 -1.624
28 1HD2 LEU 3 HD21 LEU 3 -3.148 -3.069 -3.269
29 2HD2 LEU 3 HD23 LEU 3 -2.517 -4.263 -2.158
30 3HD2 LEU 3 HD22 LEU 3 -2.587 -2.587 -1.676
31 H ASP 4 HN ASP 4 -0.551 1.373 -1.321
32 HA ASP 4 HA ASP 4 0.014 3.448 -3.310
33 1HB ASP 4 HB2 ASP 4 -1.761 4.847 -2.071
34 2HB ASP 4 HB1 ASP 4 -2.434 3.510 -2.981
35 H ALA 5 HN ALA 5 -0.296 2.484 0.002
36 HA ALA 5 HA ALA 5 1.929 4.318 0.815
37 1HB ALA 5 HB3 ALA 5 -0.283 4.580 2.073
38 2HB ALA 5 HB2 ALA 5 -0.083 2.927 2.665
39 3HB ALA 5 HB1 ALA 5 1.074 4.167 3.083
40 H ASP 6 HN ASP 6 0.506 1.302 1.535
41 HA ASP 6 HA ASP 6 1.347 -0.925 1.504
42 1HB ASP 6 HB2 ASP 6 3.565 0.097 0.405
43 2HB ASP 6 HB1 ASP 6 4.176 0.108 2.053
44 H PHE 7 HN PHE 7 0.406 0.880 3.474
45 HA PHE 7 HA PHE 7 1.696 0.000 5.969
46 1HB PHE 7 HB2 PHE 7 -0.389 2.157 5.664
47 2HB PHE 7 HB1 PHE 7 0.636 1.861 7.056
48 HD1 PHE 7 HD2 PHE 7 3.112 1.290 4.960
49 HD2 PHE 7 HD1 PHE 7 0.425 4.494 5.703
50 HE1 PHE 7 HE2 PHE 7 4.731 2.843 4.043
51 HE2 PHE 7 HE1 PHE 7 2.039 6.051 4.777
52 HZ PHE 7 HZ PHE 7 4.226 5.257 3.954
Start of MODEL 26
1 1H ACE 0 HA1 ACE 0 -4.827 -6.981 -2.060
2 2H ACE 0 HA2 ACE 0 -3.527 -5.807 -2.265
3 3H ACE 0 HA3 ACE 0 -5.113 -5.525 -3.017
4 H PHE 1 HN PHE 1 -3.249 -4.424 -0.712
5 HA PHE 1 HA PHE 1 -5.472 -3.781 1.078
6 1HB PHE 1 HB2 PHE 1 -3.731 -3.769 2.950
7 2HB PHE 1 HB1 PHE 1 -4.092 -5.350 2.300
8 HD1 PHE 1 HD2 PHE 1 -2.476 -5.854 0.076
9 HD2 PHE 1 HD1 PHE 1 -1.485 -3.422 3.406
10 HE1 PHE 1 HE2 PHE 1 -0.104 -6.227 -0.374
11 HE2 PHE 1 HE1 PHE 1 0.900 -3.783 2.966
12 HZ PHE 1 HZ PHE 1 1.605 -5.183 1.073
13 H THR 2 HN THR 2 -2.277 -2.606 1.438
14 HA THR 2 HA THR 2 -3.074 0.069 0.483
15 HB THR 2 HB THR 2 -1.475 0.874 2.239
16 HG1 THR 2 HG1 THR 2 -0.349 -0.589 3.274
17 1HG2 THR 2 HG22 THR 2 -3.439 -1.287 3.130
18 2HG2 THR 2 HG21 THR 2 -2.913 0.072 4.148
19 3HG2 THR 2 HG23 THR 2 -3.927 0.372 2.736
20 H LEU 3 HN LEU 3 -2.249 -1.171 -1.562
21 HA LEU 3 HA LEU 3 0.717 -0.947 -1.846
22 1HB LEU 3 HB2 LEU 3 -1.435 -1.684 -3.900
23 2HB LEU 3 HB1 LEU 3 0.283 -1.752 -4.194
24 HG LEU 3 HG LEU 3 -0.453 -4.008 -3.758
25 1HD1 LEU 3 HD13 LEU 3 1.732 -3.411 -2.736
26 2HD1 LEU 3 HD12 LEU 3 0.923 -2.968 -1.238
27 3HD1 LEU 3 HD11 LEU 3 0.907 -4.631 -1.786
28 1HD2 LEU 3 HD21 LEU 3 -2.566 -3.480 -2.544
29 2HD2 LEU 3 HD23 LEU 3 -1.612 -4.710 -1.738
30 3HD2 LEU 3 HD22 LEU 3 -1.641 -3.083 -1.101
31 H ASP 4 HN ASP 4 -0.569 1.184 -1.094
32 HA ASP 4 HA ASP 4 -0.235 3.233 -3.155
33 1HB ASP 4 HB2 ASP 4 -2.129 4.417 -1.670
34 2HB ASP 4 HB1 ASP 4 -2.613 3.259 -2.894
35 H ALA 5 HN ALA 5 -0.362 2.341 0.180
36 HA ALA 5 HA ALA 5 1.512 4.527 0.958
37 1HB ALA 5 HB2 ALA 5 -0.138 2.652 2.679
38 2HB ALA 5 HB1 ALA 5 0.891 3.909 3.301
39 3HB ALA 5 HB3 ALA 5 -0.551 4.331 2.367
40 H ASP 6 HN ASP 6 0.824 1.263 1.538
41 HA ASP 6 HA ASP 6 2.455 -0.567 1.075
42 1HB ASP 6 HB2 ASP 6 4.549 0.860 1.219
43 2HB ASP 6 HB1 ASP 6 4.229 1.132 2.927
44 H PHE 7 HN PHE 7 1.643 1.404 3.691
45 HA PHE 7 HA PHE 7 0.974 -0.902 5.397
46 1HB PHE 7 HB2 PHE 7 1.585 0.387 7.349
47 2HB PHE 7 HB1 PHE 7 2.926 0.398 6.217
48 HD1 PHE 7 HD2 PHE 7 2.784 2.450 4.430
49 HD2 PHE 7 HD1 PHE 7 0.974 2.393 8.265
50 HE1 PHE 7 HE2 PHE 7 2.761 4.909 4.444
51 HE2 PHE 7 HE1 PHE 7 0.933 4.859 8.292
52 HZ PHE 7 HZ PHE 7 1.829 6.119 6.376
No H/Q in entry = 52
No H/Q in entry = 52