Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
496073 | 2l2y RC | 17155 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 HC3 QUA 0 HC3 QUA 0 -0.353 -2.033 -2.499
2 HC8 QUA 0 HC8 QUA 0 -4.824 -2.342 1.116
3 H16 QUA 0 H16 QUA 0 -5.060 -0.179 -0.329
4 HC71 QUA 0 HC71 QUA 0 -6.955 -3.077 -0.089
5 H13 QUA 0 H13 QUA 0 -3.222 -2.380 -4.715
6 H15 QUA 0 H15 QUA 0 -1.366 -1.952 -5.660
7 HC5 QUA 0 HC5 QUA 0 -5.032 -2.735 -3.772
8 H141 QUA 0 H141 QUA 0 -2.599 -4.570 -5.354
9 H142 QUA 0 H142 QUA 0 -3.189 -4.715 -3.694
10 H143 QUA 0 H143 QUA 0 -1.455 -4.714 -4.022
11 HC6 QUA 0 HC6 QUA 0 -6.914 -3.366 -2.542
12 H ILE 1 H ILE 1 -4.505 -4.616 -0.382
13 HA ILE 1 HA ILE 1 -6.378 -4.305 1.670
14 HB ILE 1 HB ILE 1 -6.487 -6.693 2.279
15 HG12 ILE 1 HG12 ILE 1 -4.566 -7.555 1.016
16 HG13 ILE 1 HG13 ILE 1 -6.026 -8.437 0.607
17 HG21 ILE 1 HG21 ILE 1 -8.175 -7.341 0.543
18 HG22 ILE 1 HG22 ILE 1 -7.724 -5.878 -0.336
19 HG23 ILE 1 HG23 ILE 1 -8.414 -5.758 1.282
20 HD11 ILE 1 HD11 ILE 1 -4.941 -8.147 -1.423
21 HD12 ILE 1 HD12 ILE 1 -4.482 -6.483 -1.063
22 HD13 ILE 1 HD13 ILE 1 -6.163 -6.877 -1.429
23 H ALA 2 H ALA 2 -3.438 -5.754 0.394
24 HA ALA 2 HA ALA 2 -1.828 -4.627 2.452
25 HB1 ALA 2 HB1 ALA 2 -2.699 -6.462 3.772
26 HB2 ALA 2 HB2 ALA 2 -0.995 -6.742 3.415
27 HB3 ALA 2 HB3 ALA 2 -2.239 -7.616 2.521
28 H DHA 3 H DHA 3 -0.073 -4.094 1.427
29 HB1 DHA 3 HB1 DHA 3 0.467 -6.257 -1.503
30 HB2 DHA 3 HB2 DHA 3 2.133 -5.480 -1.833
31 H ALA 4 H ALA 4 3.327 -4.253 -1.284
32 HA ALA 4 HA ALA 4 3.954 -2.301 0.833
33 HB1 ALA 4 HB1 ALA 4 5.347 -4.307 0.971
34 HB2 ALA 4 HB2 ALA 4 6.295 -2.867 0.591
35 HB3 ALA 4 HB3 ALA 4 5.902 -4.028 -0.679
36 H SER 5 H SER 5 3.970 -0.289 0.113
37 HB2 SER 5 HB2 SER 5 5.913 -0.149 -3.054
38 HB3 SER 5 HB3 SER 5 5.808 1.611 -3.030
39 HB BB9 6 HB BB9 6 1.679 -0.279 -5.867
40 H THR 7 H THR 7 -0.138 1.282 -1.997
41 HA THR 7 HA THR 7 -2.445 1.735 -3.770
42 HB THR 7 HB THR 7 -2.986 0.279 -1.895
43 HG1 THR 7 HG1 THR 7 -4.808 1.329 -2.109
44 HG21 THR 7 HG21 THR 7 -2.260 2.574 -0.076
45 HG22 THR 7 HG22 THR 7 -1.251 1.152 -0.334
46 HG23 THR 7 HG23 THR 7 -2.845 0.980 0.399
47 H DBU 8 H1 DBU 8 -3.803 3.624 -3.027
48 HB DBU 8 HB1 DBU 8 -2.906 7.391 -3.910
49 HG1 DBU 8 HG1 DBU 8 -1.999 6.428 -5.953
50 HG2 DBU 8 HG2 DBU 8 -3.299 5.251 -5.777
51 HG3 DBU 8 HG3 DBU 8 -1.696 4.895 -5.127
52 HA CYS 9 HA CYS 9 -2.969 6.837 1.099
53 HB2 CYS 9 HB2 CYS 9 -5.717 7.291 -0.039
54 HB3 CYS 9 HB3 CYS 9 -4.583 8.460 0.679
55 H TS9 10 HN1 TS9 10 -3.922 3.916 1.046
56 HA TS9 10 HA TS9 10 -5.789 4.165 3.308
57 HG3 TS9 10 HG3 TS9 10 -4.335 1.952 1.135
58 HG21 TS9 10 HG21 TS9 10 -6.117 1.121 3.749
59 HG22 TS9 10 HG22 TS9 10 -7.450 0.951 2.610
60 HG23 TS9 10 HG23 TS9 10 -7.373 2.355 3.674
61 HG1 TS9 10 HG1 TS9 10 -6.369 3.700 0.358
62 HD2 TS9 10 HD2 TS9 10 -7.446 4.791 1.870
63 HD11 TS9 10 HD11 TS9 10 -8.464 1.578 0.792
64 HD12 TS9 10 HD12 TS9 10 -7.118 1.432 -0.336
65 HD13 TS9 10 HD13 TS9 10 -8.331 2.689 -0.571
66 HB BB9 11 HB BB9 11 -2.404 1.857 6.521
67 H THR 12 H THR 12 -1.080 1.644 2.164
68 HA THR 12 HA THR 12 1.475 0.907 3.375
69 HB THR 12 HB THR 12 1.668 -1.056 1.759
70 HG21 THR 12 HG21 THR 12 -0.462 -1.308 3.883
71 HG22 THR 12 HG22 THR 12 1.270 -1.287 4.212
72 HG23 THR 12 HG23 THR 12 0.569 -2.590 3.253
73 HB BB9 13 HB BB9 13 1.851 3.812 -1.278
74 HC BB9 13 HC BB9 13 4.234 2.779 -1.676
75 HB2 MH6 14 HB2 MH6 14 7.003 -0.254 -1.029
76 HB3 MH6 14 HB3 MH6 14 7.673 1.214 -1.727
77 HB BB9 15 HB BB9 15 8.785 2.577 3.983
78 H DHA 16 H DHA 16 10.424 0.172 0.544
79 HB1 DHA 16 HB1 DHA 16 14.355 -0.440 1.873
80 HB2 DHA 16 HB2 DHA 16 13.241 0.654 2.897
81 HN1 NH2 17 HN1 NH2 17 13.876 -2.203 -0.978
82 HN2 NH2 17 HN2 NH2 17 14.496 -1.464 0.430
Start of MODEL 2
1 HC3 QUA 0 HC3 QUA 0 -0.369 -2.059 -2.508
2 HC8 QUA 0 HC8 QUA 0 -4.857 -2.344 1.089
3 H16 QUA 0 H16 QUA 0 -6.344 -0.767 0.684
4 HC71 QUA 0 HC71 QUA 0 -6.983 -3.079 -0.125
5 H13 QUA 0 H13 QUA 0 -3.230 -2.410 -4.734
6 H15 QUA 0 H15 QUA 0 -0.712 -3.026 -5.224
7 HC5 QUA 0 HC5 QUA 0 -5.042 -2.752 -3.799
8 H141 QUA 0 H141 QUA 0 -1.465 -4.742 -4.024
9 H142 QUA 0 H142 QUA 0 -2.606 -4.603 -5.361
10 H143 QUA 0 H143 QUA 0 -3.200 -4.739 -3.703
11 HC6 QUA 0 HC6 QUA 0 -6.932 -3.375 -2.575
12 H ILE 1 H ILE 1 -4.540 -4.631 -0.416
13 HA ILE 1 HA ILE 1 -6.410 -4.306 1.644
14 HB ILE 1 HB ILE 1 -6.497 -6.686 2.277
15 HG12 ILE 1 HG12 ILE 1 -4.561 -7.547 1.042
16 HG13 ILE 1 HG13 ILE 1 -6.011 -8.444 0.628
17 HG21 ILE 1 HG21 ILE 1 -8.435 -5.806 1.265
18 HG22 ILE 1 HG22 ILE 1 -8.156 -7.379 0.517
19 HG23 ILE 1 HG23 ILE 1 -7.730 -5.902 -0.347
20 HD11 ILE 1 HD11 ILE 1 -6.142 -6.912 -1.425
21 HD12 ILE 1 HD12 ILE 1 -4.906 -8.166 -1.395
22 HD13 ILE 1 HD13 ILE 1 -4.469 -6.494 -1.048
23 H ALA 2 H ALA 2 -3.455 -5.726 0.373
24 HA ALA 2 HA ALA 2 -1.854 -4.553 2.409
25 HB1 ALA 2 HB1 ALA 2 -2.204 -7.549 2.516
26 HB2 ALA 2 HB2 ALA 2 -2.700 -6.390 3.751
27 HB3 ALA 2 HB3 ALA 2 -0.988 -6.632 3.405
28 H DHA 3 H DHA 3 -0.042 -4.069 1.451
29 HB1 DHA 3 HB1 DHA 3 0.411 -6.135 -1.561
30 HB2 DHA 3 HB2 DHA 3 2.092 -5.387 -1.885
31 H ALA 4 H ALA 4 3.321 -4.215 -1.310
32 HA ALA 4 HA ALA 4 4.004 -2.314 0.836
33 HB1 ALA 4 HB1 ALA 4 5.923 -4.031 -0.722
34 HB2 ALA 4 HB2 ALA 4 5.352 -4.365 0.913
35 HB3 ALA 4 HB3 ALA 4 6.323 -2.926 0.594
36 H SER 5 H SER 5 3.996 -0.295 0.125
37 HB2 SER 5 HB2 SER 5 5.930 -0.122 -3.046
38 HB3 SER 5 HB3 SER 5 5.795 1.634 -3.028
39 HB BB9 6 HB BB9 6 1.683 -0.322 -5.838
40 H THR 7 H THR 7 -0.133 1.288 -1.989
41 HA THR 7 HA THR 7 -2.442 1.697 -3.768
42 HB THR 7 HB THR 7 -2.981 0.262 -1.879
43 HG1 THR 7 HG1 THR 7 -4.281 2.516 -1.001
44 HG21 THR 7 HG21 THR 7 -1.263 1.139 -0.314
45 HG22 THR 7 HG22 THR 7 -2.864 1.006 0.411
46 HG23 THR 7 HG23 THR 7 -2.253 2.581 -0.090
47 H DBU 8 H1 DBU 8 -3.826 3.582 -2.993
48 HB DBU 8 HB1 DBU 8 -2.967 7.345 -3.943
49 HG1 DBU 8 HG1 DBU 8 -2.094 6.367 -5.995
50 HG2 DBU 8 HG2 DBU 8 -3.370 5.169 -5.774
51 HG3 DBU 8 HG3 DBU 8 -1.749 4.852 -5.149
52 HA CYS 9 HA CYS 9 -2.954 6.844 1.072
53 HB2 CYS 9 HB2 CYS 9 -5.716 7.282 -0.037
54 HB3 CYS 9 HB3 CYS 9 -4.576 8.460 0.658
55 H TS9 10 HN1 TS9 10 -3.929 3.919 1.067
56 HA TS9 10 HA TS9 10 -5.742 4.211 3.367
57 HG3 TS9 10 HG3 TS9 10 -4.671 2.070 0.747
58 HG21 TS9 10 HG21 TS9 10 -7.251 2.307 3.849
59 HG22 TS9 10 HG22 TS9 10 -5.955 1.112 3.822
60 HG23 TS9 10 HG23 TS9 10 -7.351 0.922 2.765
61 HG1 TS9 10 HG1 TS9 10 -6.500 3.773 0.533
62 HD2 TS9 10 HD2 TS9 10 -8.576 4.278 1.490
63 HD11 TS9 10 HD11 TS9 10 -8.457 1.528 0.984
64 HD12 TS9 10 HD12 TS9 10 -7.179 1.514 -0.232
65 HD13 TS9 10 HD13 TS9 10 -8.473 2.709 -0.325
66 HB BB9 11 HB BB9 11 -2.296 1.984 6.568
67 H THR 12 H THR 12 -1.082 1.610 2.192
68 HA THR 12 HA THR 12 1.482 0.856 3.379
69 HB THR 12 HB THR 12 1.643 -1.091 1.747
70 HG21 THR 12 HG21 THR 12 -0.481 -1.315 3.880
71 HG22 THR 12 HG22 THR 12 1.255 -1.362 4.186
72 HG23 THR 12 HG23 THR 12 0.496 -2.625 3.218
73 HB BB9 13 HB BB9 13 1.850 3.816 -1.238
74 HC BB9 13 HC BB9 13 4.224 2.782 -1.660
75 HB2 MH6 14 HB2 MH6 14 7.043 -0.202 -1.037
76 HB3 MH6 14 HB3 MH6 14 7.672 1.283 -1.735
77 HB BB9 15 HB BB9 15 8.809 2.586 3.985
78 H DHA 16 H DHA 16 10.489 0.385 0.432
79 HB1 DHA 16 HB1 DHA 16 14.391 -0.352 1.780
80 HB2 DHA 16 HB2 DHA 16 13.207 0.499 2.946
81 HN1 NH2 17 HN1 NH2 17 14.092 -1.488 -1.397
82 HN2 NH2 17 HN2 NH2 17 14.625 -1.062 0.168
Start of MODEL 3
1 HC3 QUA 0 HC3 QUA 0 -0.393 -2.005 -2.514
2 HC8 QUA 0 HC8 QUA 0 -4.848 -2.401 1.114
3 H16 QUA 0 H16 QUA 0 -5.448 -0.422 -0.763
4 HC71 QUA 0 HC71 QUA 0 -6.970 -3.159 -0.089
5 H13 QUA 0 H13 QUA 0 -3.265 -2.359 -4.724
6 H15 QUA 0 H15 QUA 0 -1.441 -1.471 -5.336
7 HC5 QUA 0 HC5 QUA 0 -5.068 -2.746 -3.778
8 H141 QUA 0 H141 QUA 0 -2.610 -4.530 -5.395
9 H142 QUA 0 H142 QUA 0 -3.200 -4.704 -3.739
10 H143 QUA 0 H143 QUA 0 -1.466 -4.679 -4.062
11 HC6 QUA 0 HC6 QUA 0 -6.937 -3.416 -2.546
12 H ILE 1 H ILE 1 -4.497 -4.654 -0.402
13 HA ILE 1 HA ILE 1 -6.397 -4.417 1.639
14 HB ILE 1 HB ILE 1 -6.443 -6.813 2.218
15 HG12 ILE 1 HG12 ILE 1 -4.474 -7.606 0.990
16 HG13 ILE 1 HG13 ILE 1 -5.900 -8.525 0.538
17 HG21 ILE 1 HG21 ILE 1 -7.658 -6.020 -0.412
18 HG22 ILE 1 HG22 ILE 1 -8.384 -5.938 1.192
19 HG23 ILE 1 HG23 ILE 1 -8.073 -7.503 0.444
20 HD11 ILE 1 HD11 ILE 1 -4.380 -6.505 -1.075
21 HD12 ILE 1 HD12 ILE 1 -6.038 -6.945 -1.481
22 HD13 ILE 1 HD13 ILE 1 -4.781 -8.178 -1.466
23 H ALA 2 H ALA 2 -3.406 -5.799 0.392
24 HA ALA 2 HA ALA 2 -1.833 -4.619 2.447
25 HB1 ALA 2 HB1 ALA 2 -0.989 -6.667 3.486
26 HB2 ALA 2 HB2 ALA 2 -2.133 -7.621 2.544
27 HB3 ALA 2 HB3 ALA 2 -2.723 -6.484 3.756
28 H DHA 3 H DHA 3 -0.057 -4.088 1.442
29 HB1 DHA 3 HB1 DHA 3 0.464 -6.228 -1.507
30 HB2 DHA 3 HB2 DHA 3 2.130 -5.452 -1.839
31 H ALA 4 H ALA 4 3.331 -4.237 -1.288
32 HA ALA 4 HA ALA 4 3.973 -2.298 0.836
33 HB1 ALA 4 HB1 ALA 4 6.304 -2.876 0.603
34 HB2 ALA 4 HB2 ALA 4 5.920 -4.009 -0.695
35 HB3 ALA 4 HB3 ALA 4 5.355 -4.323 0.947
36 H SER 5 H SER 5 3.978 -0.288 0.118
37 HB2 SER 5 HB2 SER 5 5.899 -0.133 -3.064
38 HB3 SER 5 HB3 SER 5 5.777 1.625 -3.041
39 HB BB9 6 HB BB9 6 1.646 -0.308 -5.842
40 H THR 7 H THR 7 -0.148 1.282 -1.975
41 HA THR 7 HA THR 7 -2.462 1.731 -3.741
42 HB THR 7 HB THR 7 -3.019 0.288 -1.866
43 HG1 THR 7 HG1 THR 7 -4.395 2.276 -0.812
44 HG21 THR 7 HG21 THR 7 -2.824 0.957 0.425
45 HG22 THR 7 HG22 THR 7 -2.258 2.562 -0.035
46 HG23 THR 7 HG23 THR 7 -1.243 1.151 -0.327
47 H DBU 8 H1 DBU 8 -3.793 3.636 -3.058
48 HB DBU 8 HB1 DBU 8 -2.852 7.382 -3.961
49 HG1 DBU 8 HG1 DBU 8 -1.644 4.880 -5.145
50 HG2 DBU 8 HG2 DBU 8 -1.978 6.389 -6.001
51 HG3 DBU 8 HG3 DBU 8 -3.259 5.195 -5.789
52 HA CYS 9 HA CYS 9 -2.933 6.890 1.054
53 HB2 CYS 9 HB2 CYS 9 -5.675 7.354 -0.094
54 HB3 CYS 9 HB3 CYS 9 -4.532 8.522 0.614
55 H TS9 10 HN1 TS9 10 -3.852 3.986 1.100
56 HA TS9 10 HA TS9 10 -5.723 4.294 3.351
57 HG3 TS9 10 HG3 TS9 10 -4.675 1.089 2.127
58 HG21 TS9 10 HG21 TS9 10 -7.480 1.119 2.695
59 HG22 TS9 10 HG22 TS9 10 -7.431 2.577 3.684
60 HG23 TS9 10 HG23 TS9 10 -6.185 1.344 3.868
61 HG1 TS9 10 HG1 TS9 10 -6.300 3.767 0.356
62 HD2 TS9 10 HD2 TS9 10 -8.547 3.733 2.045
63 HD11 TS9 10 HD11 TS9 10 -8.559 1.854 0.908
64 HD12 TS9 10 HD12 TS9 10 -7.221 1.505 -0.188
65 HD13 TS9 10 HD13 TS9 10 -8.312 2.849 -0.528
66 HB BB9 11 HB BB9 11 -2.376 1.898 6.543
67 H THR 12 H THR 12 -1.084 1.655 2.180
68 HA THR 12 HA THR 12 1.466 0.880 3.378
69 HB THR 12 HB THR 12 1.631 -1.074 1.749
70 HG21 THR 12 HG21 THR 12 0.492 -2.606 3.223
71 HG22 THR 12 HG22 THR 12 -0.498 -1.302 3.876
72 HG23 THR 12 HG23 THR 12 1.237 -1.334 4.192
73 HB BB9 13 HB BB9 13 1.845 3.820 -1.253
74 HC BB9 13 HC BB9 13 4.225 2.781 -1.665
75 HB2 MH6 14 HB2 MH6 14 7.021 -0.227 -1.062
76 HB3 MH6 14 HB3 MH6 14 7.654 1.259 -1.753
77 HB BB9 15 HB BB9 15 8.814 2.506 3.978
78 H DHA 16 H DHA 16 10.473 0.307 0.414
79 HB1 DHA 16 HB1 DHA 16 14.323 -0.590 1.815
80 HB2 DHA 16 HB2 DHA 16 13.149 0.278 2.977
81 HN1 NH2 17 HN1 NH2 17 14.047 -1.653 -1.385
82 HN2 NH2 17 HN2 NH2 17 14.563 -1.271 0.197
Start of MODEL 4
1 HC3 QUA 0 HC3 QUA 0 -0.369 -1.968 -2.494
2 HC8 QUA 0 HC8 QUA 0 -4.824 -2.396 1.131
3 H16 QUA 0 H16 QUA 0 -6.611 -0.987 0.308
4 HC71 QUA 0 HC71 QUA 0 -6.948 -3.132 -0.082
5 H13 QUA 0 H13 QUA 0 -3.245 -2.300 -4.703
6 H15 QUA 0 H15 QUA 0 -1.165 -2.412 -5.703
7 HC5 QUA 0 HC5 QUA 0 -5.044 -2.689 -3.764
8 H141 QUA 0 H141 QUA 0 -3.188 -4.653 -3.746
9 H142 QUA 0 H142 QUA 0 -1.449 -4.627 -4.051
10 H143 QUA 0 H143 QUA 0 -2.580 -4.468 -5.393
11 HC6 QUA 0 HC6 QUA 0 -6.915 -3.366 -2.540
12 H ILE 1 H ILE 1 -4.477 -4.624 -0.379
13 HA ILE 1 HA ILE 1 -6.415 -4.417 1.617
14 HB ILE 1 HB ILE 1 -6.500 -6.841 2.130
15 HG12 ILE 1 HG12 ILE 1 -4.560 -7.608 0.821
16 HG13 ILE 1 HG13 ILE 1 -6.011 -8.500 0.397
17 HG21 ILE 1 HG21 ILE 1 -8.435 -5.886 1.185
18 HG22 ILE 1 HG22 ILE 1 -8.170 -7.413 0.342
19 HG23 ILE 1 HG23 ILE 1 -7.738 -5.889 -0.435
20 HD11 ILE 1 HD11 ILE 1 -4.964 -8.120 -1.635
21 HD12 ILE 1 HD12 ILE 1 -4.516 -6.468 -1.218
22 HD13 ILE 1 HD13 ILE 1 -6.197 -6.863 -1.577
23 H ALA 2 H ALA 2 -3.424 -5.760 0.365
24 HA ALA 2 HA ALA 2 -1.871 -4.712 2.494
25 HB1 ALA 2 HB1 ALA 2 -2.307 -7.698 2.495
26 HB2 ALA 2 HB2 ALA 2 -2.761 -6.564 3.766
27 HB3 ALA 2 HB3 ALA 2 -1.059 -6.862 3.418
28 H DHA 3 H DHA 3 -0.141 -4.110 1.446
29 HB1 DHA 3 HB1 DHA 3 0.435 -6.234 -1.495
30 HB2 DHA 3 HB2 DHA 3 2.098 -5.446 -1.811
31 H ALA 4 H ALA 4 3.290 -4.223 -1.239
32 HA ALA 4 HA ALA 4 3.877 -2.259 0.878
33 HB1 ALA 4 HB1 ALA 4 5.882 -3.988 -0.554
34 HB2 ALA 4 HB2 ALA 4 5.255 -4.288 1.067
35 HB3 ALA 4 HB3 ALA 4 6.211 -2.839 0.746
36 H SER 5 H SER 5 3.988 -0.251 0.138
37 HB2 SER 5 HB2 SER 5 5.912 -0.189 -3.030
38 HB3 SER 5 HB3 SER 5 5.787 1.569 -3.072
39 HB BB9 6 HB BB9 6 1.665 -0.423 -5.836
40 H THR 7 H THR 7 -0.143 1.250 -2.011
41 HA THR 7 HA THR 7 -2.429 1.727 -3.805
42 HB THR 7 HB THR 7 -3.013 0.297 -1.920
43 HG1 THR 7 HG1 THR 7 -4.625 1.855 -0.962
44 HG21 THR 7 HG21 THR 7 -2.878 1.022 0.370
45 HG22 THR 7 HG22 THR 7 -2.254 2.596 -0.120
46 HG23 THR 7 HG23 THR 7 -1.275 1.149 -0.353
47 H DBU 8 H1 DBU 8 -3.771 3.642 -3.003
48 HB DBU 8 HB1 DBU 8 -2.788 7.408 -3.870
49 HG1 DBU 8 HG1 DBU 8 -3.142 5.267 -5.761
50 HG2 DBU 8 HG2 DBU 8 -1.548 4.933 -5.081
51 HG3 DBU 8 HG3 DBU 8 -1.854 6.465 -5.907
52 HA CYS 9 HA CYS 9 -3.004 6.847 1.105
53 HB2 CYS 9 HB2 CYS 9 -5.734 7.250 -0.095
54 HB3 CYS 9 HB3 CYS 9 -4.645 8.439 0.661
55 H TS9 10 HN1 TS9 10 -3.917 3.907 1.078
56 HA TS9 10 HA TS9 10 -5.746 4.178 3.370
57 HG3 TS9 10 HG3 TS9 10 -5.130 0.588 2.042
58 HG21 TS9 10 HG21 TS9 10 -7.307 0.873 2.808
59 HG22 TS9 10 HG22 TS9 10 -7.433 2.398 3.686
60 HG23 TS9 10 HG23 TS9 10 -6.092 1.300 4.010
61 HG1 TS9 10 HG1 TS9 10 -6.266 3.511 0.365
62 HD2 TS9 10 HD2 TS9 10 -8.626 3.799 1.456
63 HD11 TS9 10 HD11 TS9 10 -8.449 1.534 0.997
64 HD12 TS9 10 HD12 TS9 10 -7.096 1.198 -0.083
65 HD13 TS9 10 HD13 TS9 10 -8.243 2.477 -0.479
66 HB BB9 11 HB BB9 11 -2.215 2.100 6.582
67 H THR 12 H THR 12 -1.063 1.626 2.199
68 HA THR 12 HA THR 12 1.522 0.906 3.367
69 HB THR 12 HB THR 12 1.672 -1.066 1.766
70 HG21 THR 12 HG21 THR 12 -0.439 -1.258 3.917
71 HG22 THR 12 HG22 THR 12 1.299 -1.303 4.211
72 HG23 THR 12 HG23 THR 12 0.531 -2.579 3.268
73 HB BB9 13 HB BB9 13 1.812 3.807 -1.294
74 HC BB9 13 HC BB9 13 4.175 2.768 -1.748
75 HB2 MH6 14 HB2 MH6 14 6.997 -0.205 -0.996
76 HB3 MH6 14 HB3 MH6 14 7.664 1.228 -1.763
77 HB BB9 15 HB BB9 15 8.804 2.933 3.841
78 H DHA 16 H DHA 16 10.493 0.467 0.470
79 HB1 DHA 16 HB1 DHA 16 14.404 -0.105 1.877
80 HB2 DHA 16 HB2 DHA 16 13.236 0.910 2.920
81 HN1 NH2 17 HN1 NH2 17 14.061 -1.710 -1.082
82 HN2 NH2 17 HN2 NH2 17 14.615 -1.047 0.390
Start of MODEL 5
1 HC3 QUA 0 HC3 QUA 0 -0.357 -1.955 -2.498
2 HC8 QUA 0 HC8 QUA 0 -4.812 -2.418 1.123
3 H16 QUA 0 H16 QUA 0 -5.432 -0.421 -0.733
4 HC71 QUA 0 HC71 QUA 0 -6.936 -3.157 -0.093
5 H13 QUA 0 H13 QUA 0 -3.228 -2.311 -4.713
6 H15 QUA 0 H15 QUA 0 -1.034 -2.568 -5.640
7 HC5 QUA 0 HC5 QUA 0 -5.025 -2.716 -3.772
8 H141 QUA 0 H141 QUA 0 -1.429 -4.626 -4.014
9 H142 QUA 0 H142 QUA 0 -2.496 -4.470 -5.410
10 H143 QUA 0 H143 QUA 0 -3.179 -4.658 -3.791
11 HC6 QUA 0 HC6 QUA 0 -6.893 -3.403 -2.549
12 H ILE 1 H ILE 1 -4.460 -4.648 -0.384
13 HA ILE 1 HA ILE 1 -6.411 -4.445 1.612
14 HB ILE 1 HB ILE 1 -6.436 -6.867 2.148
15 HG12 ILE 1 HG12 ILE 1 -4.477 -7.601 0.852
16 HG13 ILE 1 HG13 ILE 1 -5.903 -8.528 0.424
17 HG21 ILE 1 HG21 ILE 1 -8.091 -7.495 0.370
18 HG22 ILE 1 HG22 ILE 1 -7.691 -5.976 -0.432
19 HG23 ILE 1 HG23 ILE 1 -8.391 -5.961 1.188
20 HD11 ILE 1 HD11 ILE 1 -6.106 -6.872 -1.551
21 HD12 ILE 1 HD12 ILE 1 -4.887 -8.141 -1.611
22 HD13 ILE 1 HD13 ILE 1 -4.420 -6.494 -1.195
23 H ALA 2 H ALA 2 -3.399 -5.798 0.401
24 HA ALA 2 HA ALA 2 -1.859 -4.663 2.498
25 HB1 ALA 2 HB1 ALA 2 -2.752 -6.507 3.804
26 HB2 ALA 2 HB2 ALA 2 -1.032 -6.757 3.503
27 HB3 ALA 2 HB3 ALA 2 -2.230 -7.659 2.574
28 H DHA 3 H DHA 3 -0.134 -4.078 1.435
29 HB1 DHA 3 HB1 DHA 3 0.436 -6.255 -1.468
30 HB2 DHA 3 HB2 DHA 3 2.098 -5.470 -1.801
31 H ALA 4 H ALA 4 3.291 -4.243 -1.250
32 HA ALA 4 HA ALA 4 3.906 -2.276 0.858
33 HB1 ALA 4 HB1 ALA 4 6.241 -2.858 0.666
34 HB2 ALA 4 HB2 ALA 4 5.874 -4.016 -0.613
35 HB3 ALA 4 HB3 ALA 4 5.285 -4.297 1.027
36 H SER 5 H SER 5 3.971 -0.274 0.122
37 HB2 SER 5 HB2 SER 5 5.886 -0.189 -3.059
38 HB3 SER 5 HB3 SER 5 5.780 1.570 -3.071
39 HB BB9 6 HB BB9 6 1.634 -0.352 -5.844
40 H THR 7 H THR 7 -0.149 1.291 -1.991
41 HA THR 7 HA THR 7 -2.463 1.722 -3.758
42 HB THR 7 HB THR 7 -3.010 0.296 -1.862
43 HG1 THR 7 HG1 THR 7 -4.462 2.181 -0.834
44 HG21 THR 7 HG21 THR 7 -2.243 2.610 -0.081
45 HG22 THR 7 HG22 THR 7 -1.264 1.164 -0.316
46 HG23 THR 7 HG23 THR 7 -2.858 1.036 0.425
47 H DBU 8 H1 DBU 8 -3.811 3.625 -3.005
48 HB DBU 8 HB1 DBU 8 -2.922 7.385 -3.917
49 HG1 DBU 8 HG1 DBU 8 -1.749 4.883 -5.151
50 HG2 DBU 8 HG2 DBU 8 -2.073 6.409 -5.980
51 HG3 DBU 8 HG3 DBU 8 -3.368 5.232 -5.762
52 HA CYS 9 HA CYS 9 -2.871 6.843 1.094
53 HB2 CYS 9 HB2 CYS 9 -5.639 7.311 0.010
54 HB3 CYS 9 HB3 CYS 9 -4.487 8.476 0.707
55 H TS9 10 HN1 TS9 10 -4.085 3.917 0.927
56 HA TS9 10 HA TS9 10 -5.799 4.198 3.292
57 HG3 TS9 10 HG3 TS9 10 -4.777 0.876 2.013
58 HG21 TS9 10 HG21 TS9 10 -7.335 0.866 2.697
59 HG22 TS9 10 HG22 TS9 10 -7.401 2.327 3.683
60 HG23 TS9 10 HG23 TS9 10 -6.046 1.212 3.846
61 HG1 TS9 10 HG1 TS9 10 -6.453 3.671 0.383
62 HD2 TS9 10 HD2 TS9 10 -8.201 4.601 1.298
63 HD11 TS9 10 HD11 TS9 10 -8.402 2.606 -0.486
64 HD12 TS9 10 HD12 TS9 10 -8.513 1.539 0.914
65 HD13 TS9 10 HD13 TS9 10 -7.182 1.359 -0.229
66 HB BB9 11 HB BB9 11 -2.340 2.040 6.526
67 H THR 12 H THR 12 -1.080 1.659 2.163
68 HA THR 12 HA THR 12 1.482 0.937 3.374
69 HB THR 12 HB THR 12 1.661 -1.040 1.774
70 HG21 THR 12 HG21 THR 12 -0.464 -1.247 3.906
71 HG22 THR 12 HG22 THR 12 1.270 -1.266 4.220
72 HG23 THR 12 HG23 THR 12 0.531 -2.556 3.271
73 HB BB9 13 HB BB9 13 1.853 3.821 -1.290
74 HC BB9 13 HC BB9 13 4.219 2.765 -1.713
75 HB2 MH6 14 HB2 MH6 14 7.001 -0.252 -1.052
76 HB3 MH6 14 HB3 MH6 14 7.656 1.207 -1.779
77 HB BB9 15 HB BB9 15 8.860 2.613 3.891
78 H DHA 16 H DHA 16 10.446 0.251 0.398
79 HB1 DHA 16 HB1 DHA 16 14.382 -0.435 1.676
80 HB2 DHA 16 HB2 DHA 16 13.267 0.578 2.780
81 HN1 NH2 17 HN1 NH2 17 13.910 -1.961 -1.311
82 HN2 NH2 17 HN2 NH2 17 14.525 -1.347 0.157
Start of MODEL 6
1 HC3 QUA 0 HC3 QUA 0 -0.326 -1.989 -2.495
2 HC8 QUA 0 HC8 QUA 0 -4.826 -2.386 1.078
3 H16 QUA 0 H16 QUA 0 -5.159 -0.268 -0.537
4 HC71 QUA 0 HC71 QUA 0 -6.933 -3.145 -0.152
5 H13 QUA 0 H13 QUA 0 -3.167 -2.353 -4.739
6 H15 QUA 0 H15 QUA 0 -1.142 -2.352 -5.732
7 HC5 QUA 0 HC5 QUA 0 -4.981 -2.745 -3.815
8 H141 QUA 0 H141 QUA 0 -2.521 -4.531 -5.391
9 H142 QUA 0 H142 QUA 0 -3.114 -4.697 -3.735
10 H143 QUA 0 H143 QUA 0 -1.378 -4.676 -4.055
11 HC6 QUA 0 HC6 QUA 0 -6.866 -3.413 -2.606
12 H ILE 1 H ILE 1 -4.454 -4.637 -0.407
13 HA ILE 1 HA ILE 1 -6.397 -4.393 1.585
14 HB ILE 1 HB ILE 1 -6.484 -6.800 2.148
15 HG12 ILE 1 HG12 ILE 1 -4.524 -7.599 0.891
16 HG13 ILE 1 HG13 ILE 1 -5.966 -8.500 0.462
17 HG21 ILE 1 HG21 ILE 1 -8.133 -7.423 0.367
18 HG22 ILE 1 HG22 ILE 1 -7.684 -5.937 -0.469
19 HG23 ILE 1 HG23 ILE 1 -8.403 -5.861 1.138
20 HD11 ILE 1 HD11 ILE 1 -4.437 -6.509 -1.174
21 HD12 ILE 1 HD12 ILE 1 -6.114 -6.902 -1.551
22 HD13 ILE 1 HD13 ILE 1 -4.891 -8.169 -1.562
23 H ALA 2 H ALA 2 -3.407 -5.811 0.385
24 HA ALA 2 HA ALA 2 -1.862 -4.674 2.483
25 HB1 ALA 2 HB1 ALA 2 -2.198 -7.673 2.541
26 HB2 ALA 2 HB2 ALA 2 -2.798 -6.541 3.753
27 HB3 ALA 2 HB3 ALA 2 -1.062 -6.742 3.516
28 H DHA 3 H DHA 3 -0.114 -4.104 1.454
29 HB1 DHA 3 HB1 DHA 3 0.468 -6.271 -1.457
30 HB2 DHA 3 HB2 DHA 3 2.128 -5.480 -1.783
31 H ALA 4 H ALA 4 3.311 -4.245 -1.230
32 HA ALA 4 HA ALA 4 3.906 -2.270 0.874
33 HB1 ALA 4 HB1 ALA 4 5.293 -4.299 1.032
34 HB2 ALA 4 HB2 ALA 4 6.238 -2.841 0.719
35 HB3 ALA 4 HB3 ALA 4 5.906 -3.978 -0.590
36 H SER 5 H SER 5 3.962 -0.263 0.129
37 HB2 SER 5 HB2 SER 5 5.866 -0.181 -3.060
38 HB3 SER 5 HB3 SER 5 5.730 1.575 -3.095
39 HB BB9 6 HB BB9 6 1.600 -0.440 -5.821
40 H THR 7 H THR 7 -0.177 1.251 -1.996
41 HA THR 7 HA THR 7 -2.477 1.730 -3.773
42 HB THR 7 HB THR 7 -3.047 0.291 -1.889
43 HG1 THR 7 HG1 THR 7 -4.870 1.341 -1.999
44 HG21 THR 7 HG21 THR 7 -2.301 2.583 -0.076
45 HG22 THR 7 HG22 THR 7 -1.290 1.164 -0.339
46 HG23 THR 7 HG23 THR 7 -2.881 0.987 0.397
47 H DBU 8 H1 DBU 8 -3.803 3.648 -2.980
48 HB DBU 8 HB1 DBU 8 -2.822 7.392 -3.892
49 HG1 DBU 8 HG1 DBU 8 -1.963 6.406 -5.946
50 HG2 DBU 8 HG2 DBU 8 -3.273 5.243 -5.744
51 HG3 DBU 8 HG3 DBU 8 -1.665 4.877 -5.110
52 HA CYS 9 HA CYS 9 -2.877 6.851 1.112
53 HB2 CYS 9 HB2 CYS 9 -5.617 7.359 -0.027
54 HB3 CYS 9 HB3 CYS 9 -4.464 8.507 0.698
55 H TS9 10 HN1 TS9 10 -3.920 3.948 1.088
56 HA TS9 10 HA TS9 10 -5.726 4.279 3.389
57 HG3 TS9 10 HG3 TS9 10 -4.632 2.017 0.875
58 HG21 TS9 10 HG21 TS9 10 -7.401 2.523 3.777
59 HG22 TS9 10 HG22 TS9 10 -6.134 1.307 3.927
60 HG23 TS9 10 HG23 TS9 10 -7.454 1.067 2.785
61 HG1 TS9 10 HG1 TS9 10 -6.365 3.725 0.418
62 HD2 TS9 10 HD2 TS9 10 -8.645 3.777 1.973
63 HD11 TS9 10 HD11 TS9 10 -8.418 2.800 -0.385
64 HD12 TS9 10 HD12 TS9 10 -8.585 1.792 1.052
65 HD13 TS9 10 HD13 TS9 10 -7.294 1.471 -0.105
66 HB BB9 11 HB BB9 11 -2.344 1.920 6.572
67 H THR 12 H THR 12 -1.084 1.665 2.200
68 HA THR 12 HA THR 12 1.485 0.922 3.376
69 HB THR 12 HB THR 12 1.655 -1.050 1.782
70 HG21 THR 12 HG21 THR 12 1.234 -1.267 4.235
71 HG22 THR 12 HG22 THR 12 0.545 -2.573 3.272
72 HG23 THR 12 HG23 THR 12 -0.494 -1.289 3.887
73 HB BB9 13 HB BB9 13 1.792 3.809 -1.294
74 HC BB9 13 HC BB9 13 4.153 2.763 -1.744
75 HB2 MH6 14 HB2 MH6 14 6.990 -0.198 -1.055
76 HB3 MH6 14 HB3 MH6 14 7.621 1.256 -1.812
77 HB BB9 15 HB BB9 15 8.846 2.825 3.810
78 H DHA 16 H DHA 16 10.441 0.366 0.389
79 HB1 DHA 16 HB1 DHA 16 14.424 -0.112 1.610
80 HB2 DHA 16 HB2 DHA 16 13.317 0.990 2.632
81 HN1 NH2 17 HN1 NH2 17 13.901 -1.983 -1.160
82 HN2 NH2 17 HN2 NH2 17 14.546 -1.183 0.204
Start of MODEL 7
1 HC3 QUA 0 HC3 QUA 0 -0.466 -2.047 -2.527
2 HC8 QUA 0 HC8 QUA 0 -4.871 -2.372 1.169
3 H16 QUA 0 H16 QUA 0 -6.615 -0.960 -0.281
4 HC71 QUA 0 HC71 QUA 0 -7.024 -3.100 -0.001
5 H13 QUA 0 H13 QUA 0 -3.381 -2.379 -4.690
6 H15 QUA 0 H15 QUA 0 -0.733 -2.990 -4.986
7 HC5 QUA 0 HC5 QUA 0 -5.169 -2.733 -3.716
8 H141 QUA 0 H141 QUA 0 -3.311 -4.723 -3.683
9 H142 QUA 0 H142 QUA 0 -1.587 -4.712 -4.067
10 H143 QUA 0 H143 QUA 0 -2.777 -4.558 -5.359
11 HC6 QUA 0 HC6 QUA 0 -7.029 -3.370 -2.455
12 H ILE 1 H ILE 1 -4.585 -4.643 -0.362
13 HA ILE 1 HA ILE 1 -6.410 -4.349 1.743
14 HB ILE 1 HB ILE 1 -6.486 -6.731 2.350
15 HG12 ILE 1 HG12 ILE 1 -4.555 -7.576 1.093
16 HG13 ILE 1 HG13 ILE 1 -6.003 -8.478 0.686
17 HG21 ILE 1 HG21 ILE 1 -8.433 -5.844 1.350
18 HG22 ILE 1 HG22 ILE 1 -8.162 -7.426 0.619
19 HG23 ILE 1 HG23 ILE 1 -7.742 -5.960 -0.268
20 HD11 ILE 1 HD11 ILE 1 -4.504 -6.490 -0.991
21 HD12 ILE 1 HD12 ILE 1 -6.165 -6.953 -1.360
22 HD13 ILE 1 HD13 ILE 1 -4.895 -8.173 -1.341
23 H ALA 2 H ALA 2 -3.475 -5.710 0.379
24 HA ALA 2 HA ALA 2 -1.838 -4.582 2.413
25 HB1 ALA 2 HB1 ALA 2 -0.938 -6.675 3.338
26 HB2 ALA 2 HB2 ALA 2 -2.150 -7.585 2.436
27 HB3 ALA 2 HB3 ALA 2 -2.649 -6.473 3.711
28 H DHA 3 H DHA 3 -0.040 -4.069 1.442
29 HB1 DHA 3 HB1 DHA 3 0.376 -6.032 -1.643
30 HB2 DHA 3 HB2 DHA 3 2.058 -5.285 -1.953
31 H ALA 4 H ALA 4 3.305 -4.150 -1.346
32 HA ALA 4 HA ALA 4 4.000 -2.295 0.836
33 HB1 ALA 4 HB1 ALA 4 5.329 -4.369 0.888
34 HB2 ALA 4 HB2 ALA 4 6.310 -2.927 0.615
35 HB3 ALA 4 HB3 ALA 4 5.922 -4.001 -0.731
36 H SER 5 H SER 5 4.003 -0.268 0.139
37 HB2 SER 5 HB2 SER 5 5.991 -0.070 -2.995
38 HB3 SER 5 HB3 SER 5 5.855 1.687 -2.957
39 HB BB9 6 HB BB9 6 1.818 -0.276 -5.885
40 H THR 7 H THR 7 -0.113 1.252 -2.058
41 HA THR 7 HA THR 7 -2.370 1.711 -3.892
42 HB THR 7 HB THR 7 -2.961 0.262 -2.019
43 HG1 THR 7 HG1 THR 7 -4.697 1.450 -2.539
44 HG21 THR 7 HG21 THR 7 -2.280 2.572 -0.201
45 HG22 THR 7 HG22 THR 7 -1.270 1.143 -0.418
46 HG23 THR 7 HG23 THR 7 -2.883 0.984 0.272
47 H DBU 8 H1 DBU 8 -3.770 3.605 -2.990
48 HB DBU 8 HB1 DBU 8 -2.840 7.378 -3.910
49 HG1 DBU 8 HG1 DBU 8 -3.217 5.231 -5.787
50 HG2 DBU 8 HG2 DBU 8 -1.610 4.904 -5.136
51 HG3 DBU 8 HG3 DBU 8 -1.935 6.433 -5.961
52 HA CYS 9 HA CYS 9 -2.951 6.798 1.090
53 HB2 CYS 9 HB2 CYS 9 -5.683 7.287 -0.072
54 HB3 CYS 9 HB3 CYS 9 -4.542 8.440 0.663
55 H TS9 10 HN1 TS9 10 -3.864 3.893 1.120
56 HA TS9 10 HA TS9 10 -5.718 4.205 3.387
57 HG3 TS9 10 HG3 TS9 10 -4.385 1.942 1.183
58 HG21 TS9 10 HG21 TS9 10 -6.097 1.210 3.909
59 HG22 TS9 10 HG22 TS9 10 -7.432 0.983 2.780
60 HG23 TS9 10 HG23 TS9 10 -7.369 2.424 3.792
61 HG1 TS9 10 HG1 TS9 10 -6.389 3.681 0.439
62 HD2 TS9 10 HD2 TS9 10 -7.343 4.883 1.946
63 HD11 TS9 10 HD11 TS9 10 -7.286 1.419 -0.116
64 HD12 TS9 10 HD12 TS9 10 -8.428 2.737 -0.371
65 HD13 TS9 10 HD13 TS9 10 -8.577 1.704 1.050
66 HB BB9 11 HB BB9 11 -2.326 1.862 6.564
67 H THR 12 H THR 12 -1.087 1.574 2.191
68 HA THR 12 HA THR 12 1.476 0.810 3.374
69 HB THR 12 HB THR 12 1.637 -1.118 1.705
70 HG21 THR 12 HG21 THR 12 1.288 -1.416 4.151
71 HG22 THR 12 HG22 THR 12 0.528 -2.676 3.179
72 HG23 THR 12 HG23 THR 12 -0.453 -1.384 3.868
73 HB BB9 13 HB BB9 13 1.817 3.801 -1.232
74 HC BB9 13 HC BB9 13 4.216 2.816 -1.633
75 HB2 MH6 14 HB2 MH6 14 7.028 -0.175 -0.936
76 HB3 MH6 14 HB3 MH6 14 7.710 1.290 -1.630
77 HB BB9 15 HB BB9 15 8.742 2.772 4.049
78 H DHA 16 H DHA 16 10.462 0.378 0.640
79 HB1 DHA 16 HB1 DHA 16 14.304 -0.387 2.140
80 HB2 DHA 16 HB2 DHA 16 13.127 0.594 3.205
81 HN1 NH2 17 HN1 NH2 17 14.031 -1.775 -0.933
82 HN2 NH2 17 HN2 NH2 17 14.546 -1.232 0.601
Start of MODEL 8
1 HC3 QUA 0 HC3 QUA 0 -0.365 -2.029 -2.487
2 HC8 QUA 0 HC8 QUA 0 -4.831 -2.319 1.136
3 H16 QUA 0 H16 QUA 0 -5.012 -0.113 0.009
4 HC71 QUA 0 HC71 QUA 0 -6.964 -3.053 -0.064
5 H13 QUA 0 H13 QUA 0 -3.238 -2.358 -4.699
6 H15 QUA 0 H15 QUA 0 -1.349 -1.401 -5.129
7 HC5 QUA 0 HC5 QUA 0 -5.050 -2.702 -3.753
8 H141 QUA 0 H141 QUA 0 -2.636 -4.553 -5.341
9 H142 QUA 0 H142 QUA 0 -3.224 -4.695 -3.681
10 H143 QUA 0 H143 QUA 0 -1.490 -4.708 -4.011
11 HC6 QUA 0 HC6 QUA 0 -6.933 -3.329 -2.518
12 H ILE 1 H ILE 1 -4.514 -4.589 -0.368
13 HA ILE 1 HA ILE 1 -6.372 -4.281 1.689
14 HB ILE 1 HB ILE 1 -6.524 -6.675 2.274
15 HG12 ILE 1 HG12 ILE 1 -4.629 -7.557 0.981
16 HG13 ILE 1 HG13 ILE 1 -6.111 -8.408 0.584
17 HG21 ILE 1 HG21 ILE 1 -8.240 -7.265 0.547
18 HG22 ILE 1 HG22 ILE 1 -7.766 -5.805 -0.321
19 HG23 ILE 1 HG23 ILE 1 -8.439 -5.687 1.305
20 HD11 ILE 1 HD11 ILE 1 -6.244 -6.824 -1.435
21 HD12 ILE 1 HD12 ILE 1 -5.057 -8.122 -1.459
22 HD13 ILE 1 HD13 ILE 1 -4.549 -6.475 -1.091
23 H ALA 2 H ALA 2 -3.454 -5.726 0.369
24 HA ALA 2 HA ALA 2 -1.830 -4.687 2.461
25 HB1 ALA 2 HB1 ALA 2 -2.245 -7.675 2.430
26 HB2 ALA 2 HB2 ALA 2 -2.738 -6.566 3.708
27 HB3 ALA 2 HB3 ALA 2 -1.027 -6.821 3.375
28 H DHA 3 H DHA 3 -0.112 -4.099 1.397
29 HB1 DHA 3 HB1 DHA 3 0.456 -6.245 -1.536
30 HB2 DHA 3 HB2 DHA 3 2.124 -5.465 -1.849
31 H ALA 4 H ALA 4 3.313 -4.235 -1.288
32 HA ALA 4 HA ALA 4 3.920 -2.290 0.841
33 HB1 ALA 4 HB1 ALA 4 6.256 -2.865 0.653
34 HB2 ALA 4 HB2 ALA 4 5.896 -4.009 -0.642
35 HB3 ALA 4 HB3 ALA 4 5.302 -4.310 0.991
36 H SER 5 H SER 5 3.982 -0.277 0.126
37 HB2 SER 5 HB2 SER 5 5.948 -0.152 -3.019
38 HB3 SER 5 HB3 SER 5 5.842 1.608 -3.010
39 HB BB9 6 HB BB9 6 1.757 -0.249 -5.896
40 H THR 7 H THR 7 -0.125 1.270 -2.038
41 HA THR 7 HA THR 7 -2.421 1.685 -3.830
42 HB THR 7 HB THR 7 -2.959 0.269 -1.925
43 HG1 THR 7 HG1 THR 7 -4.489 2.043 -0.915
44 HG21 THR 7 HG21 THR 7 -2.222 2.606 -0.164
45 HG22 THR 7 HG22 THR 7 -1.238 1.159 -0.374
46 HG23 THR 7 HG23 THR 7 -2.836 1.038 0.357
47 H DBU 8 H1 DBU 8 -3.828 3.564 -2.928
48 HB DBU 8 HB1 DBU 8 -3.005 7.336 -3.933
49 HG1 DBU 8 HG1 DBU 8 -3.376 5.126 -5.748
50 HG2 DBU 8 HG2 DBU 8 -1.736 4.879 -5.143
51 HG3 DBU 8 HG3 DBU 8 -2.148 6.372 -5.995
52 HA CYS 9 HA CYS 9 -3.000 6.829 1.083
53 HB2 CYS 9 HB2 CYS 9 -5.764 7.226 -0.038
54 HB3 CYS 9 HB3 CYS 9 -4.647 8.421 0.667
55 H TS9 10 HN1 TS9 10 -3.944 3.889 1.070
56 HA TS9 10 HA TS9 10 -5.767 4.156 3.365
57 HG3 TS9 10 HG3 TS9 10 -4.238 1.788 1.494
58 HG21 TS9 10 HG21 TS9 10 -7.206 2.195 3.869
59 HG22 TS9 10 HG22 TS9 10 -5.913 1.001 3.758
60 HG23 TS9 10 HG23 TS9 10 -7.341 0.851 2.739
61 HG1 TS9 10 HG1 TS9 10 -6.559 3.750 0.558
62 HD2 TS9 10 HD2 TS9 10 -8.698 3.254 2.293
63 HD11 TS9 10 HD11 TS9 10 -7.223 1.490 -0.235
64 HD12 TS9 10 HD12 TS9 10 -8.525 2.677 -0.291
65 HD13 TS9 10 HD13 TS9 10 -8.484 1.475 0.997
66 HB BB9 11 HB BB9 11 -2.320 1.919 6.563
67 H THR 12 H THR 12 -1.056 1.639 2.192
68 HA THR 12 HA THR 12 1.506 0.894 3.384
69 HB THR 12 HB THR 12 1.674 -1.068 1.766
70 HG21 THR 12 HG21 THR 12 0.613 -2.593 3.270
71 HG22 THR 12 HG22 THR 12 -0.474 -1.340 3.864
72 HG23 THR 12 HG23 THR 12 1.247 -1.262 4.238
73 HB BB9 13 HB BB9 13 1.852 3.803 -1.272
74 HC BB9 13 HC BB9 13 4.241 2.785 -1.671
75 HB2 MH6 14 HB2 MH6 14 7.017 -0.240 -0.981
76 HB3 MH6 14 HB3 MH6 14 7.699 1.214 -1.694
77 HB BB9 15 HB BB9 15 8.805 2.664 3.988
78 H DHA 16 H DHA 16 10.479 0.287 0.543
79 HB1 DHA 16 HB1 DHA 16 14.414 -0.275 1.881
80 HB2 DHA 16 HB2 DHA 16 13.269 0.761 2.932
81 HN1 NH2 17 HN1 NH2 17 14.003 -1.944 -1.033
82 HN2 NH2 17 HN2 NH2 17 14.590 -1.247 0.411
Start of MODEL 9
1 HC3 QUA 0 HC3 QUA 0 -0.340 -2.043 -2.475
2 HC8 QUA 0 HC8 QUA 0 -4.835 -2.311 1.122
3 H16 QUA 0 H16 QUA 0 -6.232 -0.693 0.766
4 HC71 QUA 0 HC71 QUA 0 -6.949 -3.084 -0.084
5 H13 QUA 0 H13 QUA 0 -3.190 -2.421 -4.702
6 H15 QUA 0 H15 QUA 0 -0.609 -3.069 -5.054
7 HC5 QUA 0 HC5 QUA 0 -5.010 -2.769 -3.762
8 H141 QUA 0 H141 QUA 0 -2.601 -4.621 -5.304
9 H142 QUA 0 H142 QUA 0 -3.157 -4.747 -3.631
10 H143 QUA 0 H143 QUA 0 -1.429 -4.753 -3.994
11 HC6 QUA 0 HC6 QUA 0 -6.897 -3.394 -2.533
12 H ILE 1 H ILE 1 -4.480 -4.595 -0.334
13 HA ILE 1 HA ILE 1 -6.371 -4.290 1.687
14 HB ILE 1 HB ILE 1 -6.571 -6.667 2.275
15 HG12 ILE 1 HG12 ILE 1 -4.629 -7.586 1.097
16 HG13 ILE 1 HG13 ILE 1 -6.093 -8.426 0.619
17 HG21 ILE 1 HG21 ILE 1 -7.687 -5.865 -0.400
18 HG22 ILE 1 HG22 ILE 1 -8.433 -5.677 1.187
19 HG23 ILE 1 HG23 ILE 1 -8.215 -7.287 0.500
20 HD11 ILE 1 HD11 ILE 1 -6.097 -6.875 -1.420
21 HD12 ILE 1 HD12 ILE 1 -4.893 -8.158 -1.356
22 HD13 ILE 1 HD13 ILE 1 -4.431 -6.500 -0.973
23 H ALA 2 H ALA 2 -3.450 -5.739 0.401
24 HA ALA 2 HA ALA 2 -1.832 -4.705 2.498
25 HB1 ALA 2 HB1 ALA 2 -1.036 -6.864 3.399
26 HB2 ALA 2 HB2 ALA 2 -2.294 -7.687 2.477
27 HB3 ALA 2 HB3 ALA 2 -2.736 -6.564 3.761
28 H DHA 3 H DHA 3 -0.149 -4.096 1.381
29 HB1 DHA 3 HB1 DHA 3 0.418 -6.288 -1.515
30 HB2 DHA 3 HB2 DHA 3 2.078 -5.502 -1.853
31 H ALA 4 H ALA 4 3.259 -4.245 -1.321
32 HA ALA 4 HA ALA 4 3.883 -2.301 0.806
33 HB1 ALA 4 HB1 ALA 4 6.204 -2.884 0.633
34 HB2 ALA 4 HB2 ALA 4 5.866 -3.990 -0.701
35 HB3 ALA 4 HB3 ALA 4 5.257 -4.345 0.916
36 H SER 5 H SER 5 3.963 -0.288 0.103
37 HB2 SER 5 HB2 SER 5 5.934 -0.172 -3.039
38 HB3 SER 5 HB3 SER 5 5.864 1.589 -3.006
39 HB BB9 6 HB BB9 6 1.747 -0.179 -5.921
40 H THR 7 H THR 7 -0.112 1.289 -2.034
41 HA THR 7 HA THR 7 -2.417 1.745 -3.806
42 HB THR 7 HB THR 7 -2.944 0.287 -1.922
43 HG1 THR 7 HG1 THR 7 -4.809 1.264 -1.859
44 HG21 THR 7 HG21 THR 7 -2.233 2.596 -0.114
45 HG22 THR 7 HG22 THR 7 -1.212 1.183 -0.370
46 HG23 THR 7 HG23 THR 7 -2.802 0.999 0.368
47 H DBU 8 H1 DBU 8 -3.801 3.621 -2.962
48 HB DBU 8 HB1 DBU 8 -2.915 7.405 -3.857
49 HG1 DBU 8 HG1 DBU 8 -2.003 6.476 -5.911
50 HG2 DBU 8 HG2 DBU 8 -3.246 5.238 -5.729
51 HG3 DBU 8 HG3 DBU 8 -1.627 4.963 -5.079
52 HA CYS 9 HA CYS 9 -3.040 6.856 1.124
53 HB2 CYS 9 HB2 CYS 9 -5.799 7.194 -0.032
54 HB3 CYS 9 HB3 CYS 9 -4.722 8.411 0.697
55 H TS9 10 HN1 TS9 10 -4.100 3.880 0.941
56 HA TS9 10 HA TS9 10 -5.852 4.079 3.288
57 HG3 TS9 10 HG3 TS9 10 -5.229 0.511 1.684
58 HG21 TS9 10 HG21 TS9 10 -6.015 1.101 3.838
59 HG22 TS9 10 HG22 TS9 10 -7.268 0.707 2.664
60 HG23 TS9 10 HG23 TS9 10 -7.401 2.170 3.640
61 HG1 TS9 10 HG1 TS9 10 -6.431 3.530 0.355
62 HD2 TS9 10 HD2 TS9 10 -8.045 4.521 1.325
63 HD11 TS9 10 HD11 TS9 10 -7.054 1.203 -0.284
64 HD12 TS9 10 HD12 TS9 10 -8.327 2.392 -0.549
65 HD13 TS9 10 HD13 TS9 10 -8.408 1.310 0.841
66 HB BB9 11 HB BB9 11 -2.294 2.097 6.525
67 H THR 12 H THR 12 -1.072 1.637 2.158
68 HA THR 12 HA THR 12 1.496 0.932 3.375
69 HB THR 12 HB THR 12 1.676 -1.040 1.768
70 HG21 THR 12 HG21 THR 12 0.565 -2.557 3.273
71 HG22 THR 12 HG22 THR 12 -0.449 -1.259 3.901
72 HG23 THR 12 HG23 THR 12 1.286 -1.256 4.221
73 HB BB9 13 HB BB9 13 1.884 3.817 -1.289
74 HC BB9 13 HC BB9 13 4.279 2.783 -1.665
75 HB2 MH6 14 HB2 MH6 14 6.986 -0.311 -0.994
76 HB3 MH6 14 HB3 MH6 14 7.704 1.139 -1.680
77 HB BB9 15 HB BB9 15 8.769 2.485 4.039
78 H DHA 16 H DHA 16 10.433 0.118 0.583
79 HB1 DHA 16 HB1 DHA 16 14.205 -0.883 2.126
80 HB2 DHA 16 HB2 DHA 16 13.035 0.079 3.219
81 HN1 NH2 17 HN1 NH2 17 13.973 -2.057 -1.039
82 HN2 NH2 17 HN2 NH2 17 14.460 -1.639 0.543
Start of MODEL 10
1 HC3 QUA 0 HC3 QUA 0 -0.328 -2.009 -2.489
2 HC8 QUA 0 HC8 QUA 0 -4.815 -2.342 1.106
3 H16 QUA 0 H16 QUA 0 -5.003 -0.134 -0.023
4 HC71 QUA 0 HC71 QUA 0 -6.934 -3.085 -0.112
5 H13 QUA 0 H13 QUA 0 -3.183 -2.350 -4.719
6 H15 QUA 0 H15 QUA 0 -0.375 -2.676 -4.363
7 HC5 QUA 0 HC5 QUA 0 -4.998 -2.712 -3.786
8 H141 QUA 0 H141 QUA 0 -3.170 -4.687 -3.727
9 H142 QUA 0 H142 QUA 0 -1.426 -4.689 -4.002
10 H143 QUA 0 H143 QUA 0 -2.532 -4.537 -5.367
11 HC6 QUA 0 HC6 QUA 0 -6.883 -3.355 -2.565
12 H ILE 1 H ILE 1 -4.471 -4.597 -0.382
13 HA ILE 1 HA ILE 1 -6.387 -4.330 1.628
14 HB ILE 1 HB ILE 1 -6.561 -6.716 2.182
15 HG12 ILE 1 HG12 ILE 1 -4.588 -7.592 1.018
16 HG13 ILE 1 HG13 ILE 1 -6.033 -8.448 0.515
17 HG21 ILE 1 HG21 ILE 1 -8.420 -5.740 1.084
18 HG22 ILE 1 HG22 ILE 1 -8.169 -7.335 0.373
19 HG23 ILE 1 HG23 ILE 1 -7.650 -5.890 -0.495
20 HD11 ILE 1 HD11 ILE 1 -4.797 -8.139 -1.437
21 HD12 ILE 1 HD12 ILE 1 -4.399 -6.469 -1.040
22 HD13 ILE 1 HD13 ILE 1 -6.043 -6.896 -1.513
23 H ALA 2 H ALA 2 -3.426 -5.727 0.366
24 HA ALA 2 HA ALA 2 -1.845 -4.690 2.483
25 HB1 ALA 2 HB1 ALA 2 -2.748 -6.533 3.757
26 HB2 ALA 2 HB2 ALA 2 -1.051 -6.850 3.398
27 HB3 ALA 2 HB3 ALA 2 -2.314 -7.672 2.483
28 H DHA 3 H DHA 3 -0.127 -4.098 1.408
29 HB1 DHA 3 HB1 DHA 3 0.467 -6.294 -1.482
30 HB2 DHA 3 HB2 DHA 3 2.130 -5.509 -1.804
31 H ALA 4 H ALA 4 3.308 -4.265 -1.262
32 HA ALA 4 HA ALA 4 3.902 -2.290 0.843
33 HB1 ALA 4 HB1 ALA 4 5.296 -4.303 1.004
34 HB2 ALA 4 HB2 ALA 4 6.237 -2.849 0.662
35 HB3 ALA 4 HB3 ALA 4 5.891 -4.001 -0.630
36 H SER 5 H SER 5 3.970 -0.288 0.118
37 HB2 SER 5 HB2 SER 5 5.885 -0.190 -3.071
38 HB3 SER 5 HB3 SER 5 5.807 1.571 -3.048
39 HB BB9 6 HB BB9 6 1.640 -0.265 -5.853
40 H THR 7 H THR 7 -0.140 1.313 -1.971
41 HA THR 7 HA THR 7 -2.476 1.717 -3.721
42 HB THR 7 HB THR 7 -3.000 0.302 -1.822
43 HG1 THR 7 HG1 THR 7 -4.765 1.485 -1.099
44 HG21 THR 7 HG21 THR 7 -1.210 1.169 -0.317
45 HG22 THR 7 HG22 THR 7 -2.782 1.010 0.462
46 HG23 THR 7 HG23 THR 7 -2.203 2.598 -0.035
47 H DBU 8 H1 DBU 8 -3.834 3.605 -3.027
48 HB DBU 8 HB1 DBU 8 -2.972 7.369 -3.959
49 HG1 DBU 8 HG1 DBU 8 -1.715 4.884 -5.137
50 HG2 DBU 8 HG2 DBU 8 -2.064 6.390 -5.993
51 HG3 DBU 8 HG3 DBU 8 -3.329 5.178 -5.788
52 HA CYS 9 HA CYS 9 -3.038 6.887 1.056
53 HB2 CYS 9 HB2 CYS 9 -5.800 7.256 -0.075
54 HB3 CYS 9 HB3 CYS 9 -4.691 8.464 0.619
55 H TS9 10 HN1 TS9 10 -3.930 3.939 1.037
56 HA TS9 10 HA TS9 10 -5.779 4.173 3.314
57 HG3 TS9 10 HG3 TS9 10 -5.111 1.740 0.452
58 HG21 TS9 10 HG21 TS9 10 -7.342 0.880 2.658
59 HG22 TS9 10 HG22 TS9 10 -7.347 2.307 3.695
60 HG23 TS9 10 HG23 TS9 10 -6.025 1.145 3.799
61 HG1 TS9 10 HG1 TS9 10 -6.406 3.680 0.387
62 HD2 TS9 10 HD2 TS9 10 -8.324 4.471 1.262
63 HD11 TS9 10 HD11 TS9 10 -7.148 1.388 -0.263
64 HD12 TS9 10 HD12 TS9 10 -8.367 2.640 -0.494
65 HD13 TS9 10 HD13 TS9 10 -8.476 1.550 0.888
66 HB BB9 11 HB BB9 11 -2.323 1.991 6.534
67 H THR 12 H THR 12 -1.051 1.652 2.171
68 HA THR 12 HA THR 12 1.504 0.912 3.388
69 HB THR 12 HB THR 12 1.682 -1.055 1.774
70 HG21 THR 12 HG21 THR 12 -0.449 -1.269 3.903
71 HG22 THR 12 HG22 THR 12 1.285 -1.299 4.217
72 HG23 THR 12 HG23 THR 12 0.541 -2.578 3.259
73 HB BB9 13 HB BB9 13 1.896 3.829 -1.253
74 HC BB9 13 HC BB9 13 4.262 2.765 -1.680
75 HB2 MH6 14 HB2 MH6 14 6.993 -0.310 -1.060
76 HB3 MH6 14 HB3 MH6 14 7.678 1.147 -1.764
77 HB BB9 15 HB BB9 15 8.914 2.493 3.912
78 H DHA 16 H DHA 16 10.448 0.085 0.424
79 HB1 DHA 16 HB1 DHA 16 14.175 -1.110 1.930
80 HB2 DHA 16 HB2 DHA 16 13.035 -0.156 3.059
81 HN1 NH2 17 HN1 NH2 17 13.924 -2.121 -1.293
82 HN2 NH2 17 HN2 NH2 17 14.414 -1.799 0.311
Start of MODEL 11
1 HC3 QUA 0 HC3 QUA 0 -0.441 -2.002 -2.512
2 HC8 QUA 0 HC8 QUA 0 -4.861 -2.384 1.161
3 H16 QUA 0 H16 QUA 0 -6.328 -0.793 0.839
4 HC71 QUA 0 HC71 QUA 0 -6.999 -3.125 -0.025
5 H13 QUA 0 H13 QUA 0 -3.336 -2.327 -4.693
6 H15 QUA 0 H15 QUA 0 -0.647 -2.931 -4.875
7 HC5 QUA 0 HC5 QUA 0 -5.132 -2.711 -3.730
8 H141 QUA 0 H141 QUA 0 -1.561 -4.674 -4.062
9 H142 QUA 0 H142 QUA 0 -2.725 -4.504 -5.377
10 H143 QUA 0 H143 QUA 0 -3.292 -4.676 -3.713
11 HC6 QUA 0 HC6 QUA 0 -6.992 -3.375 -2.482
12 H ILE 1 H ILE 1 -4.542 -4.637 -0.371
13 HA ILE 1 HA ILE 1 -6.402 -4.378 1.704
14 HB ILE 1 HB ILE 1 -6.446 -6.776 2.292
15 HG12 ILE 1 HG12 ILE 1 -4.516 -7.574 0.997
16 HG13 ILE 1 HG13 ILE 1 -5.960 -8.490 0.601
17 HG21 ILE 1 HG21 ILE 1 -7.734 -5.960 -0.297
18 HG22 ILE 1 HG22 ILE 1 -8.410 -5.889 1.330
19 HG23 ILE 1 HG23 ILE 1 -8.131 -7.450 0.559
20 HD11 ILE 1 HD11 ILE 1 -4.495 -6.478 -1.073
21 HD12 ILE 1 HD12 ILE 1 -6.166 -6.925 -1.420
22 HD13 ILE 1 HD13 ILE 1 -4.905 -8.153 -1.440
23 H ALA 2 H ALA 2 -3.441 -5.742 0.385
24 HA ALA 2 HA ALA 2 -1.833 -4.591 2.427
25 HB1 ALA 2 HB1 ALA 2 -2.169 -7.591 2.503
26 HB2 ALA 2 HB2 ALA 2 -2.656 -6.449 3.755
27 HB3 ALA 2 HB3 ALA 2 -0.947 -6.680 3.390
28 H DHA 3 H DHA 3 -0.049 -4.069 1.438
29 HB1 DHA 3 HB1 DHA 3 0.450 -6.158 -1.552
30 HB2 DHA 3 HB2 DHA 3 2.124 -5.395 -1.869
31 H ALA 4 H ALA 4 3.341 -4.207 -1.291
32 HA ALA 4 HA ALA 4 3.986 -2.284 0.847
33 HB1 ALA 4 HB1 ALA 4 5.353 -4.313 0.974
34 HB2 ALA 4 HB2 ALA 4 6.319 -2.879 0.615
35 HB3 ALA 4 HB3 ALA 4 5.922 -4.020 -0.670
36 H SER 5 H SER 5 4.038 -0.264 0.134
37 HB2 SER 5 HB2 SER 5 5.931 -0.125 -3.053
38 HB3 SER 5 HB3 SER 5 5.781 1.631 -3.063
39 HB BB9 6 HB BB9 6 1.661 -0.412 -5.810
40 H THR 7 H THR 7 -0.108 1.296 -1.984
41 HA THR 7 HA THR 7 -2.403 1.780 -3.767
42 HB THR 7 HB THR 7 -2.998 0.306 -1.921
43 HG1 THR 7 HG1 THR 7 -4.424 2.105 -2.665
44 HG21 THR 7 HG21 THR 7 -2.832 0.931 0.379
45 HG22 THR 7 HG22 THR 7 -2.273 2.549 -0.041
46 HG23 THR 7 HG23 THR 7 -1.240 1.153 -0.342
47 H DBU 8 H1 DBU 8 -3.681 3.706 -3.171
48 HB DBU 8 HB1 DBU 8 -2.638 7.472 -3.835
49 HG1 DBU 8 HG1 DBU 8 -2.974 5.407 -5.799
50 HG2 DBU 8 HG2 DBU 8 -1.421 4.992 -5.069
51 HG3 DBU 8 HG3 DBU 8 -1.637 6.559 -5.856
52 HA CYS 9 HA CYS 9 -3.000 6.808 1.117
53 HB2 CYS 9 HB2 CYS 9 -5.698 7.255 -0.141
54 HB3 CYS 9 HB3 CYS 9 -4.619 8.420 0.665
55 H TS9 10 HN1 TS9 10 -3.892 3.884 1.021
56 HA TS9 10 HA TS9 10 -5.819 4.099 3.236
57 HG3 TS9 10 HG3 TS9 10 -4.221 1.755 1.394
58 HG21 TS9 10 HG21 TS9 10 -7.425 0.858 2.485
59 HG22 TS9 10 HG22 TS9 10 -7.532 2.342 3.433
60 HG23 TS9 10 HG23 TS9 10 -6.233 1.190 3.741
61 HG1 TS9 10 HG1 TS9 10 -6.242 3.565 0.195
62 HD2 TS9 10 HD2 TS9 10 -8.624 3.882 1.148
63 HD11 TS9 10 HD11 TS9 10 -7.073 1.286 -0.394
64 HD12 TS9 10 HD12 TS9 10 -8.194 2.593 -0.772
65 HD13 TS9 10 HD13 TS9 10 -8.463 1.584 0.650
66 HB BB9 11 HB BB9 11 -2.469 1.784 6.484
67 H THR 12 H THR 12 -1.081 1.635 2.148
68 HA THR 12 HA THR 12 1.461 0.879 3.370
69 HB THR 12 HB THR 12 1.650 -1.066 1.714
70 HG21 THR 12 HG21 THR 12 1.294 -1.305 4.181
71 HG22 THR 12 HG22 THR 12 0.609 -2.617 3.221
72 HG23 THR 12 HG23 THR 12 -0.442 -1.358 3.870
73 HB BB9 13 HB BB9 13 1.852 3.844 -1.240
74 HC BB9 13 HC BB9 13 4.203 2.787 -1.700
75 HB2 MH6 14 HB2 MH6 14 7.056 -0.162 -1.046
76 HB3 MH6 14 HB3 MH6 14 7.672 1.311 -1.778
77 HB BB9 15 HB BB9 15 8.850 2.783 3.890
78 H DHA 16 H DHA 16 10.527 0.460 0.410
79 HB1 DHA 16 HB1 DHA 16 14.466 -0.113 1.740
80 HB2 DHA 16 HB2 DHA 16 13.291 0.817 2.853
81 HN1 NH2 17 HN1 NH2 17 14.123 -1.535 -1.310
82 HN2 NH2 17 HN2 NH2 17 14.678 -0.956 0.196
Start of MODEL 12
1 HC3 QUA 0 HC3 QUA 0 -0.287 -2.072 -2.478
2 HC8 QUA 0 HC8 QUA 0 -4.841 -2.266 1.042
3 H16 QUA 0 H16 QUA 0 -6.595 -0.874 0.005
4 HC71 QUA 0 HC71 QUA 0 -6.948 -3.011 -0.196
5 H13 QUA 0 H13 QUA 0 -3.105 -2.413 -4.753
6 H15 QUA 0 H15 QUA 0 -1.179 -1.461 -5.095
7 HC5 QUA 0 HC5 QUA 0 -4.945 -2.736 -3.844
8 H141 QUA 0 H141 QUA 0 -1.399 -4.772 -3.995
9 H142 QUA 0 H142 QUA 0 -2.527 -4.625 -5.342
10 H143 QUA 0 H143 QUA 0 -3.136 -4.733 -3.687
11 HC6 QUA 0 HC6 QUA 0 -6.860 -3.329 -2.644
12 H ILE 1 H ILE 1 -4.507 -4.573 -0.434
13 HA ILE 1 HA ILE 1 -6.384 -4.204 1.603
14 HB ILE 1 HB ILE 1 -6.559 -6.566 2.252
15 HG12 ILE 1 HG12 ILE 1 -4.615 -7.504 1.098
16 HG13 ILE 1 HG13 ILE 1 -6.074 -8.361 0.629
17 HG21 ILE 1 HG21 ILE 1 -7.689 -5.850 -0.441
18 HG22 ILE 1 HG22 ILE 1 -8.431 -5.616 1.141
19 HG23 ILE 1 HG23 ILE 1 -8.205 -7.246 0.507
20 HD11 ILE 1 HD11 ILE 1 -6.077 -6.851 -1.439
21 HD12 ILE 1 HD12 ILE 1 -4.864 -8.124 -1.344
22 HD13 ILE 1 HD13 ILE 1 -4.416 -6.455 -0.993
23 H ALA 2 H ALA 2 -3.444 -5.657 0.350
24 HA ALA 2 HA ALA 2 -1.835 -4.576 2.426
25 HB1 ALA 2 HB1 ALA 2 -1.063 -6.695 3.416
26 HB2 ALA 2 HB2 ALA 2 -2.295 -7.559 2.497
27 HB3 ALA 2 HB3 ALA 2 -2.772 -6.396 3.734
28 H DHA 3 H DHA 3 -0.059 -4.083 1.412
29 HB1 DHA 3 HB1 DHA 3 0.500 -6.316 -1.470
30 HB2 DHA 3 HB2 DHA 3 2.174 -5.553 -1.792
31 H ALA 4 H ALA 4 3.364 -4.315 -1.259
32 HA ALA 4 HA ALA 4 3.974 -2.333 0.835
33 HB1 ALA 4 HB1 ALA 4 5.940 -4.024 -0.693
34 HB2 ALA 4 HB2 ALA 4 5.377 -4.345 0.947
35 HB3 ALA 4 HB3 ALA 4 6.308 -2.885 0.603
36 H SER 5 H SER 5 3.983 -0.321 0.117
37 HB2 SER 5 HB2 SER 5 5.887 -0.186 -3.071
38 HB3 SER 5 HB3 SER 5 5.778 1.574 -3.058
39 HB BB9 6 HB BB9 6 1.629 -0.334 -5.838
40 H THR 7 H THR 7 -0.148 1.306 -1.982
41 HA THR 7 HA THR 7 -2.474 1.712 -3.740
42 HB THR 7 HB THR 7 -2.998 0.291 -1.843
43 HG1 THR 7 HG1 THR 7 -4.304 2.466 -0.881
44 HG21 THR 7 HG21 THR 7 -2.823 1.019 0.444
45 HG22 THR 7 HG22 THR 7 -2.229 2.600 -0.059
46 HG23 THR 7 HG23 THR 7 -1.239 1.165 -0.314
47 H DBU 8 H1 DBU 8 -3.846 3.594 -2.981
48 HB DBU 8 HB1 DBU 8 -3.000 7.372 -3.904
49 HG1 DBU 8 HG1 DBU 8 -1.713 4.913 -5.100
50 HG2 DBU 8 HG2 DBU 8 -2.071 6.425 -5.942
51 HG3 DBU 8 HG3 DBU 8 -3.328 5.201 -5.758
52 HA CYS 9 HA CYS 9 -3.111 6.870 1.091
53 HB2 CYS 9 HB2 CYS 9 -5.870 7.188 -0.074
54 HB3 CYS 9 HB3 CYS 9 -4.798 8.414 0.649
55 H TS9 10 HN1 TS9 10 -3.919 3.916 1.109
56 HA TS9 10 HA TS9 10 -5.787 4.128 3.375
57 HG3 TS9 10 HG3 TS9 10 -5.124 0.579 1.878
58 HG21 TS9 10 HG21 TS9 10 -7.302 0.813 2.744
59 HG22 TS9 10 HG22 TS9 10 -7.343 2.262 3.749
60 HG23 TS9 10 HG23 TS9 10 -6.005 1.123 3.895
61 HG1 TS9 10 HG1 TS9 10 -6.378 3.600 0.439
62 HD2 TS9 10 HD2 TS9 10 -8.484 3.208 2.307
63 HD11 TS9 10 HD11 TS9 10 -8.347 1.368 0.911
64 HD12 TS9 10 HD12 TS9 10 -7.027 1.318 -0.256
65 HD13 TS9 10 HD13 TS9 10 -8.326 2.494 -0.444
66 HB BB9 11 HB BB9 11 -2.263 2.042 6.588
67 H THR 12 H THR 12 -1.068 1.623 2.209
68 HA THR 12 HA THR 12 1.504 0.888 3.394
69 HB THR 12 HB THR 12 1.666 -1.078 1.795
70 HG21 THR 12 HG21 THR 12 -0.494 -1.278 3.896
71 HG22 THR 12 HG22 THR 12 1.237 -1.316 4.234
72 HG23 THR 12 HG23 THR 12 0.499 -2.593 3.267
73 HB BB9 13 HB BB9 13 1.870 3.806 -1.250
74 HC BB9 13 HC BB9 13 4.234 2.747 -1.679
75 HB2 MH6 14 HB2 MH6 14 7.017 -0.274 -1.071
76 HB3 MH6 14 HB3 MH6 14 7.658 1.202 -1.777
77 HB BB9 15 HB BB9 15 8.855 2.494 3.933
78 H DHA 16 H DHA 16 10.487 0.290 0.361
79 HB1 DHA 16 HB1 DHA 16 14.305 -0.711 1.771
80 HB2 DHA 16 HB2 DHA 16 13.104 0.078 2.964
81 HN1 NH2 17 HN1 NH2 17 14.108 -1.509 -1.514
82 HN2 NH2 17 HN2 NH2 17 14.583 -1.268 0.108
Start of MODEL 13
1 HC3 QUA 0 HC3 QUA 0 -0.374 -1.946 -2.485
2 HC8 QUA 0 HC8 QUA 0 -4.811 -2.410 1.159
3 H16 QUA 0 H16 QUA 0 -5.934 -0.634 1.010
4 HC71 QUA 0 HC71 QUA 0 -6.946 -3.127 -0.050
5 H13 QUA 0 H13 QUA 0 -3.258 -2.263 -4.684
6 H15 QUA 0 H15 QUA 0 -0.443 -2.494 -4.314
7 HC5 QUA 0 HC5 QUA 0 -5.056 -2.660 -3.737
8 H141 QUA 0 H141 QUA 0 -3.213 -4.620 -3.764
9 H142 QUA 0 H142 QUA 0 -1.468 -4.597 -4.034
10 H143 QUA 0 H143 QUA 0 -2.572 -4.423 -5.398
11 HC6 QUA 0 HC6 QUA 0 -6.922 -3.343 -2.510
12 H ILE 1 H ILE 1 -4.478 -4.623 -0.373
13 HA ILE 1 HA ILE 1 -6.412 -4.436 1.632
14 HB ILE 1 HB ILE 1 -6.550 -6.843 2.111
15 HG12 ILE 1 HG12 ILE 1 -4.563 -7.658 0.931
16 HG13 ILE 1 HG13 ILE 1 -5.995 -8.512 0.386
17 HG21 ILE 1 HG21 ILE 1 -7.646 -5.925 -0.532
18 HG22 ILE 1 HG22 ILE 1 -8.429 -5.882 1.047
19 HG23 ILE 1 HG23 ILE 1 -8.131 -7.428 0.252
20 HD11 ILE 1 HD11 ILE 1 -4.358 -6.474 -1.083
21 HD12 ILE 1 HD12 ILE 1 -6.003 -6.865 -1.578
22 HD13 ILE 1 HD13 ILE 1 -4.771 -8.123 -1.552
23 H ALA 2 H ALA 2 -3.433 -5.802 0.363
24 HA ALA 2 HA ALA 2 -1.869 -4.746 2.486
25 HB1 ALA 2 HB1 ALA 2 -2.272 -7.736 2.467
26 HB2 ALA 2 HB2 ALA 2 -2.757 -6.619 3.742
27 HB3 ALA 2 HB3 ALA 2 -1.047 -6.884 3.406
28 H DHA 3 H DHA 3 -0.173 -4.112 1.407
29 HB1 DHA 3 HB1 DHA 3 0.425 -6.232 -1.529
30 HB2 DHA 3 HB2 DHA 3 2.085 -5.435 -1.840
31 H ALA 4 H ALA 4 3.275 -4.213 -1.256
32 HA ALA 4 HA ALA 4 3.846 -2.256 0.872
33 HB1 ALA 4 HB1 ALA 4 5.850 -4.001 -0.544
34 HB2 ALA 4 HB2 ALA 4 5.226 -4.272 1.082
35 HB3 ALA 4 HB3 ALA 4 6.189 -2.834 0.736
36 H SER 5 H SER 5 3.969 -0.247 0.142
37 HB2 SER 5 HB2 SER 5 5.918 -0.181 -3.012
38 HB3 SER 5 HB3 SER 5 5.813 1.579 -3.038
39 HB BB9 6 HB BB9 6 1.709 -0.337 -5.868
40 H THR 7 H THR 7 -0.150 1.258 -2.031
41 HA THR 7 HA THR 7 -2.450 1.651 -3.826
42 HB THR 7 HB THR 7 -2.984 0.265 -1.893
43 HG1 THR 7 HG1 THR 7 -4.807 1.389 -1.320
44 HG21 THR 7 HG21 THR 7 -1.269 1.186 -0.357
45 HG22 THR 7 HG22 THR 7 -2.868 1.079 0.372
46 HG23 THR 7 HG23 THR 7 -2.254 2.637 -0.177
47 H DBU 8 H1 DBU 8 -3.845 3.562 -2.874
48 HB DBU 8 HB1 DBU 8 -3.010 7.311 -3.957
49 HG1 DBU 8 HG1 DBU 8 -1.847 4.800 -5.186
50 HG2 DBU 8 HG2 DBU 8 -2.219 6.307 -6.031
51 HG3 DBU 8 HG3 DBU 8 -3.492 5.118 -5.750
52 HA CYS 9 HA CYS 9 -2.801 6.817 1.077
53 HB2 CYS 9 HB2 CYS 9 -5.581 7.347 0.065
54 HB3 CYS 9 HB3 CYS 9 -4.372 8.486 0.706
55 H TS9 10 HN1 TS9 10 -4.007 3.917 0.994
56 HA TS9 10 HA TS9 10 -5.734 4.244 3.349
57 HG3 TS9 10 HG3 TS9 10 -4.771 0.928 2.065
58 HG21 TS9 10 HG21 TS9 10 -6.068 1.245 3.881
59 HG22 TS9 10 HG22 TS9 10 -7.391 0.980 2.747
60 HG23 TS9 10 HG23 TS9 10 -7.369 2.427 3.755
61 HG1 TS9 10 HG1 TS9 10 -6.404 3.747 0.441
62 HD2 TS9 10 HD2 TS9 10 -8.670 3.561 2.041
63 HD11 TS9 10 HD11 TS9 10 -7.197 1.464 -0.188
64 HD12 TS9 10 HD12 TS9 10 -8.383 2.746 -0.434
65 HD13 TS9 10 HD13 TS9 10 -8.523 1.672 0.957
66 HB BB9 11 HB BB9 11 -2.334 1.938 6.550
67 H THR 12 H THR 12 -1.060 1.665 2.184
68 HA THR 12 HA THR 12 1.504 0.935 3.379
69 HB THR 12 HB THR 12 1.682 -1.040 1.773
70 HG21 THR 12 HG21 THR 12 1.299 -1.250 4.233
71 HG22 THR 12 HG22 THR 12 0.597 -2.563 3.286
72 HG23 THR 12 HG23 THR 12 -0.434 -1.277 3.913
73 HB BB9 13 HB BB9 13 1.822 3.816 -1.293
74 HC BB9 13 HC BB9 13 4.200 2.784 -1.720
75 HB2 MH6 14 HB2 MH6 14 6.983 -0.228 -0.968
76 HB3 MH6 14 HB3 MH6 14 7.673 1.205 -1.717
77 HB BB9 15 HB BB9 15 8.786 2.846 3.908
78 H DHA 16 H DHA 16 10.459 0.354 0.548
79 HB1 DHA 16 HB1 DHA 16 14.259 -0.513 2.104
80 HB2 DHA 16 HB2 DHA 16 13.077 0.468 3.168
81 HN1 NH2 17 HN1 NH2 17 14.031 -1.812 -1.010
82 HN2 NH2 17 HN2 NH2 17 14.518 -1.323 0.552
Start of MODEL 14
1 HC3 QUA 0 HC3 QUA 0 -0.470 -2.066 -2.529
2 HC8 QUA 0 HC8 QUA 0 -4.883 -2.354 1.161
3 H16 QUA 0 H16 QUA 0 -5.784 -0.544 -0.839
4 HC71 QUA 0 HC71 QUA 0 -7.029 -3.097 -0.006
5 H13 QUA 0 H13 QUA 0 -3.385 -2.390 -4.696
6 H15 QUA 0 H15 QUA 0 -1.429 -2.322 -5.754
7 HC5 QUA 0 HC5 QUA 0 -5.177 -2.723 -3.726
8 H141 QUA 0 H141 QUA 0 -3.341 -4.726 -3.713
9 H142 QUA 0 H142 QUA 0 -1.602 -4.722 -4.019
10 H143 QUA 0 H143 QUA 0 -2.733 -4.573 -5.364
11 HC6 QUA 0 HC6 QUA 0 -7.039 -3.357 -2.463
12 H ILE 1 H ILE 1 -4.583 -4.628 -0.377
13 HA ILE 1 HA ILE 1 -6.397 -4.340 1.735
14 HB ILE 1 HB ILE 1 -6.482 -6.720 2.336
15 HG12 ILE 1 HG12 ILE 1 -4.550 -7.562 1.077
16 HG13 ILE 1 HG13 ILE 1 -5.998 -8.469 0.678
17 HG21 ILE 1 HG21 ILE 1 -7.733 -5.967 -0.290
18 HG22 ILE 1 HG22 ILE 1 -8.422 -5.812 1.325
19 HG23 ILE 1 HG23 ILE 1 -8.166 -7.410 0.626
20 HD11 ILE 1 HD11 ILE 1 -4.870 -8.162 -1.345
21 HD12 ILE 1 HD12 ILE 1 -4.527 -6.468 -1.011
22 HD13 ILE 1 HD13 ILE 1 -6.174 -6.979 -1.379
23 H ALA 2 H ALA 2 -3.465 -5.689 0.353
24 HA ALA 2 HA ALA 2 -1.819 -4.613 2.408
25 HB1 ALA 2 HB1 ALA 2 -2.657 -6.501 3.685
26 HB2 ALA 2 HB2 ALA 2 -0.950 -6.736 3.304
27 HB3 ALA 2 HB3 ALA 2 -2.186 -7.608 2.396
28 H DHA 3 H DHA 3 -0.029 -4.094 1.429
29 HB1 DHA 3 HB1 DHA 3 0.421 -6.094 -1.632
30 HB2 DHA 3 HB2 DHA 3 2.098 -5.337 -1.941
31 H ALA 4 H ALA 4 3.327 -4.176 -1.343
32 HA ALA 4 HA ALA 4 4.003 -2.307 0.833
33 HB1 ALA 4 HB1 ALA 4 5.351 -4.360 0.901
34 HB2 ALA 4 HB2 ALA 4 6.325 -2.920 0.595
35 HB3 ALA 4 HB3 ALA 4 5.928 -4.017 -0.729
36 H SER 5 H SER 5 4.000 -0.280 0.138
37 HB2 SER 5 HB2 SER 5 5.998 -0.078 -2.987
38 HB3 SER 5 HB3 SER 5 5.862 1.679 -2.954
39 HB BB9 6 HB BB9 6 1.813 -0.221 -5.887
40 H THR 7 H THR 7 -0.101 1.258 -2.023
41 HA THR 7 HA THR 7 -2.377 1.701 -3.838
42 HB THR 7 HB THR 7 -2.943 0.248 -1.966
43 HG1 THR 7 HG1 THR 7 -4.664 1.474 -2.529
44 HG21 THR 7 HG21 THR 7 -2.870 0.987 0.330
45 HG22 THR 7 HG22 THR 7 -2.246 2.561 -0.158
46 HG23 THR 7 HG23 THR 7 -1.257 1.117 -0.368
47 H DBU 8 H1 DBU 8 -3.777 3.580 -3.036
48 HB DBU 8 HB1 DBU 8 -2.893 7.346 -3.969
49 HG1 DBU 8 HG1 DBU 8 -1.968 6.374 -6.002
50 HG2 DBU 8 HG2 DBU 8 -3.254 5.181 -5.819
51 HG3 DBU 8 HG3 DBU 8 -1.650 4.854 -5.157
52 HA CYS 9 HA CYS 9 -2.992 6.848 1.034
53 HB2 CYS 9 HB2 CYS 9 -5.735 7.258 -0.135
54 HB3 CYS 9 HB3 CYS 9 -4.625 8.447 0.588
55 H TS9 10 HN1 TS9 10 -3.815 3.937 1.157
56 HA TS9 10 HA TS9 10 -5.685 4.253 3.411
57 HG3 TS9 10 HG3 TS9 10 -4.827 0.869 2.204
58 HG21 TS9 10 HG21 TS9 10 -7.382 1.012 2.839
59 HG22 TS9 10 HG22 TS9 10 -7.401 2.508 3.774
60 HG23 TS9 10 HG23 TS9 10 -6.103 1.338 4.006
61 HG1 TS9 10 HG1 TS9 10 -6.314 3.670 0.438
62 HD2 TS9 10 HD2 TS9 10 -8.344 3.588 2.432
63 HD11 TS9 10 HD11 TS9 10 -8.327 2.710 -0.397
64 HD12 TS9 10 HD12 TS9 10 -8.532 1.732 1.056
65 HD13 TS9 10 HD13 TS9 10 -7.209 1.389 -0.058
66 HB BB9 11 HB BB9 11 -2.250 1.961 6.580
67 H THR 12 H THR 12 -1.093 1.554 2.193
68 HA THR 12 HA THR 12 1.481 0.800 3.365
69 HB THR 12 HB THR 12 1.631 -1.120 1.689
70 HG21 THR 12 HG21 THR 12 0.505 -2.677 3.162
71 HG22 THR 12 HG22 THR 12 -0.440 -1.370 3.872
72 HG23 THR 12 HG23 THR 12 1.304 -1.436 4.126
73 HB BB9 13 HB BB9 13 1.835 3.807 -1.226
74 HC BB9 13 HC BB9 13 4.233 2.813 -1.622
75 HB2 MH6 14 HB2 MH6 14 7.047 -0.177 -0.938
76 HB3 MH6 14 HB3 MH6 14 7.712 1.300 -1.621
77 HB BB9 15 HB BB9 15 8.683 2.713 4.106
78 H DHA 16 H DHA 16 10.469 0.366 0.698
79 HB1 DHA 16 HB1 DHA 16 14.344 -0.243 2.186
80 HB2 DHA 16 HB2 DHA 16 13.154 0.755 3.222
81 HN1 NH2 17 HN1 NH2 17 14.065 -1.793 -0.807
82 HN2 NH2 17 HN2 NH2 17 14.587 -1.156 0.688
Start of MODEL 15
1 HC3 QUA 0 HC3 QUA 0 -0.333 -2.044 -2.514
2 HC8 QUA 0 HC8 QUA 0 -4.847 -2.382 1.048
3 H16 QUA 0 H16 QUA 0 -6.633 -1.014 -0.191
4 HC71 QUA 0 HC71 QUA 0 -6.959 -3.129 -0.184
5 H13 QUA 0 H13 QUA 0 -3.174 -2.430 -4.761
6 H15 QUA 0 H15 QUA 0 -1.343 -1.802 -5.589
7 HC5 QUA 0 HC5 QUA 0 -4.986 -2.794 -3.841
8 H141 QUA 0 H141 QUA 0 -3.125 -4.759 -3.725
9 H142 QUA 0 H142 QUA 0 -1.388 -4.742 -4.041
10 H143 QUA 0 H143 QUA 0 -2.527 -4.616 -5.381
11 HC6 QUA 0 HC6 QUA 0 -6.881 -3.434 -2.634
12 H ILE 1 H ILE 1 -4.503 -4.663 -0.431
13 HA ILE 1 HA ILE 1 -6.424 -4.361 1.582
14 HB ILE 1 HB ILE 1 -6.526 -6.742 2.198
15 HG12 ILE 1 HG12 ILE 1 -4.548 -7.588 1.011
16 HG13 ILE 1 HG13 ILE 1 -5.981 -8.495 0.564
17 HG21 ILE 1 HG21 ILE 1 -7.680 -5.975 -0.468
18 HG22 ILE 1 HG22 ILE 1 -8.431 -5.850 1.122
19 HG23 ILE 1 HG23 ILE 1 -8.137 -7.435 0.408
20 HD11 ILE 1 HD11 ILE 1 -4.808 -8.204 -1.426
21 HD12 ILE 1 HD12 ILE 1 -4.430 -6.519 -1.078
22 HD13 ILE 1 HD13 ILE 1 -6.078 -6.986 -1.499
23 H ALA 2 H ALA 2 -3.441 -5.772 0.371
24 HA ALA 2 HA ALA 2 -1.875 -4.619 2.443
25 HB1 ALA 2 HB1 ALA 2 -2.780 -6.449 3.763
26 HB2 ALA 2 HB2 ALA 2 -1.059 -6.702 3.468
27 HB3 ALA 2 HB3 ALA 2 -2.256 -7.611 2.545
28 H DHA 3 H DHA 3 -0.101 -4.096 1.436
29 HB1 DHA 3 HB1 DHA 3 0.462 -6.288 -1.467
30 HB2 DHA 3 HB2 DHA 3 2.129 -5.512 -1.793
31 H ALA 4 H ALA 4 3.315 -4.272 -1.253
32 HA ALA 4 HA ALA 4 3.919 -2.297 0.849
33 HB1 ALA 4 HB1 ALA 4 6.254 -2.854 0.649
34 HB2 ALA 4 HB2 ALA 4 5.900 -4.000 -0.646
35 HB3 ALA 4 HB3 ALA 4 5.317 -4.310 0.990
36 H SER 5 H SER 5 3.961 -0.289 0.125
37 HB2 SER 5 HB2 SER 5 5.890 -0.176 -3.050
38 HB3 SER 5 HB3 SER 5 5.795 1.584 -3.034
39 HB BB9 6 HB BB9 6 1.650 -0.278 -5.855
40 H THR 7 H THR 7 -0.153 1.286 -1.980
41 HA THR 7 HA THR 7 -2.473 1.716 -3.741
42 HB THR 7 HB THR 7 -3.005 0.276 -1.858
43 HG1 THR 7 HG1 THR 7 -4.197 2.678 -1.067
44 HG21 THR 7 HG21 THR 7 -2.824 0.971 0.433
45 HG22 THR 7 HG22 THR 7 -2.252 2.568 -0.046
46 HG23 THR 7 HG23 THR 7 -1.243 1.150 -0.322
47 H DBU 8 H1 DBU 8 -3.848 3.602 -2.945
48 HB DBU 8 HB1 DBU 8 -2.982 7.359 -3.918
49 HG1 DBU 8 HG1 DBU 8 -1.764 4.864 -5.117
50 HG2 DBU 8 HG2 DBU 8 -2.119 6.372 -5.968
51 HG3 DBU 8 HG3 DBU 8 -3.390 5.170 -5.737
52 HA CYS 9 HA CYS 9 -2.943 6.897 1.092
53 HB2 CYS 9 HB2 CYS 9 -5.726 7.283 0.017
54 HB3 CYS 9 HB3 CYS 9 -4.594 8.483 0.687
55 H TS9 10 HN1 TS9 10 -4.086 3.943 0.963
56 HA TS9 10 HA TS9 10 -5.775 4.188 3.347
57 HG3 TS9 10 HG3 TS9 10 -4.484 2.033 0.865
58 HG21 TS9 10 HG21 TS9 10 -7.186 0.806 2.826
59 HG22 TS9 10 HG22 TS9 10 -7.199 2.244 3.847
60 HG23 TS9 10 HG23 TS9 10 -5.835 1.130 3.908
61 HG1 TS9 10 HG1 TS9 10 -6.460 3.643 0.520
62 HD2 TS9 10 HD2 TS9 10 -8.798 3.296 1.754
63 HD11 TS9 10 HD11 TS9 10 -8.317 2.400 -0.381
64 HD12 TS9 10 HD12 TS9 10 -8.210 1.224 0.929
65 HD13 TS9 10 HD13 TS9 10 -6.911 1.343 -0.258
66 HB BB9 11 HB BB9 11 -2.112 2.378 6.570
67 H THR 12 H THR 12 -1.103 1.575 2.201
68 HA THR 12 HA THR 12 1.495 0.876 3.373
69 HB THR 12 HB THR 12 1.632 -1.085 1.770
70 HG21 THR 12 HG21 THR 12 1.220 -1.360 4.189
71 HG22 THR 12 HG22 THR 12 0.394 -2.584 3.227
72 HG23 THR 12 HG23 THR 12 -0.513 -1.226 3.893
73 HB BB9 13 HB BB9 13 1.858 3.818 -1.257
74 HC BB9 13 HC BB9 13 4.228 2.768 -1.679
75 HB2 MH6 14 HB2 MH6 14 6.984 -0.277 -1.027
76 HB3 MH6 14 HB3 MH6 14 7.664 1.178 -1.739
77 HB BB9 15 HB BB9 15 8.834 2.580 3.945
78 H DHA 16 H DHA 16 10.439 0.168 0.490
79 HB1 DHA 16 HB1 DHA 16 14.311 -0.633 1.890
80 HB2 DHA 16 HB2 DHA 16 13.183 0.391 2.969
81 HN1 NH2 17 HN1 NH2 17 13.923 -2.093 -1.134
82 HN2 NH2 17 HN2 NH2 17 14.492 -1.519 0.370
Start of MODEL 16
1 HC3 QUA 0 HC3 QUA 0 -0.411 -2.058 -2.525
2 HC8 QUA 0 HC8 QUA 0 -4.861 -2.338 1.123
3 H16 QUA 0 H16 QUA 0 -5.495 -0.394 -0.804
4 HC71 QUA 0 HC71 QUA 0 -7.006 -3.050 -0.071
5 H13 QUA 0 H13 QUA 0 -3.295 -2.366 -4.723
6 H15 QUA 0 H15 QUA 0 -1.065 -2.794 -5.601
7 HC5 QUA 0 HC5 QUA 0 -5.104 -2.718 -3.766
8 H141 QUA 0 H141 QUA 0 -1.563 -4.733 -4.056
9 H142 QUA 0 H142 QUA 0 -2.727 -4.564 -5.370
10 H143 QUA 0 H143 QUA 0 -3.291 -4.704 -3.701
11 HC6 QUA 0 HC6 QUA 0 -6.983 -3.336 -2.524
12 H ILE 1 H ILE 1 -4.583 -4.623 -0.399
13 HA ILE 1 HA ILE 1 -6.418 -4.287 1.691
14 HB ILE 1 HB ILE 1 -6.507 -6.667 2.320
15 HG12 ILE 1 HG12 ILE 1 -4.594 -7.536 1.057
16 HG13 ILE 1 HG13 ILE 1 -6.053 -8.425 0.658
17 HG21 ILE 1 HG21 ILE 1 -7.774 -5.912 -0.298
18 HG22 ILE 1 HG22 ILE 1 -8.448 -5.746 1.322
19 HG23 ILE 1 HG23 ILE 1 -8.213 -7.348 0.625
20 HD11 ILE 1 HD11 ILE 1 -4.949 -8.139 -1.372
21 HD12 ILE 1 HD12 ILE 1 -4.537 -6.461 -1.029
22 HD13 ILE 1 HD13 ILE 1 -6.205 -6.904 -1.394
23 H ALA 2 H ALA 2 -3.489 -5.697 0.360
24 HA ALA 2 HA ALA 2 -1.854 -4.566 2.398
25 HB1 ALA 2 HB1 ALA 2 -0.979 -6.660 3.338
26 HB2 ALA 2 HB2 ALA 2 -2.186 -7.566 2.426
27 HB3 ALA 2 HB3 ALA 2 -2.693 -6.449 3.693
28 H DHA 3 H DHA 3 -0.035 -4.080 1.450
29 HB1 DHA 3 HB1 DHA 3 0.417 -6.091 -1.606
30 HB2 DHA 3 HB2 DHA 3 2.100 -5.342 -1.909
31 H ALA 4 H ALA 4 3.337 -4.194 -1.304
32 HA ALA 4 HA ALA 4 3.994 -2.296 0.852
33 HB1 ALA 4 HB1 ALA 4 5.939 -4.007 -0.678
34 HB2 ALA 4 HB2 ALA 4 5.342 -4.351 0.945
35 HB3 ALA 4 HB3 ALA 4 6.313 -2.907 0.650
36 H SER 5 H SER 5 4.054 -0.269 0.153
37 HB2 SER 5 HB2 SER 5 5.947 -0.111 -3.032
38 HB3 SER 5 HB3 SER 5 5.798 1.645 -3.033
39 HB BB9 6 HB BB9 6 1.691 -0.374 -5.800
40 H THR 7 H THR 7 -0.105 1.298 -1.967
41 HA THR 7 HA THR 7 -2.420 1.697 -3.742
42 HB THR 7 HB THR 7 -2.981 0.281 -1.858
43 HG1 THR 7 HG1 THR 7 -4.750 1.432 -2.192
44 HG21 THR 7 HG21 THR 7 -2.793 0.979 0.433
45 HG22 THR 7 HG22 THR 7 -2.190 2.563 -0.050
46 HG23 THR 7 HG23 THR 7 -1.208 1.126 -0.322
47 H DBU 8 H1 DBU 8 -3.790 3.584 -3.015
48 HB DBU 8 HB1 DBU 8 -2.944 7.350 -3.944
49 HG1 DBU 8 HG1 DBU 8 -1.687 4.881 -5.144
50 HG2 DBU 8 HG2 DBU 8 -2.069 6.382 -5.995
51 HG3 DBU 8 HG3 DBU 8 -3.316 5.155 -5.769
52 HA CYS 9 HA CYS 9 -2.974 6.831 1.083
53 HB2 CYS 9 HB2 CYS 9 -5.736 7.236 -0.037
54 HB3 CYS 9 HB3 CYS 9 -4.610 8.428 0.658
55 H TS9 10 HN1 TS9 10 -3.886 3.895 1.012
56 HA TS9 10 HA TS9 10 -5.789 4.080 3.247
57 HG3 TS9 10 HG3 TS9 10 -4.518 1.917 0.676
58 HG21 TS9 10 HG21 TS9 10 -7.350 2.234 3.542
59 HG22 TS9 10 HG22 TS9 10 -6.054 1.046 3.681
60 HG23 TS9 10 HG23 TS9 10 -7.333 0.822 2.489
61 HG1 TS9 10 HG1 TS9 10 -6.273 3.657 0.315
62 HD2 TS9 10 HD2 TS9 10 -7.490 3.975 2.481
63 HD11 TS9 10 HD11 TS9 10 -6.784 1.416 -0.562
64 HD12 TS9 10 HD12 TS9 10 -8.132 2.537 -0.745
65 HD13 TS9 10 HD13 TS9 10 -8.164 1.322 0.532
66 HB BB9 11 HB BB9 11 -2.367 1.916 6.524
67 H THR 12 H THR 12 -1.076 1.568 2.172
68 HA THR 12 HA THR 12 1.482 0.826 3.382
69 HB THR 12 HB THR 12 1.656 -1.104 1.715
70 HG21 THR 12 HG21 THR 12 0.528 -2.659 3.181
71 HG22 THR 12 HG22 THR 12 -0.448 -1.361 3.864
72 HG23 THR 12 HG23 THR 12 1.291 -1.402 4.155
73 HB BB9 13 HB BB9 13 1.865 3.842 -1.196
74 HC BB9 13 HC BB9 13 4.214 2.793 -1.667
75 HB2 MH6 14 HB2 MH6 14 7.067 -0.158 -1.022
76 HB3 MH6 14 HB3 MH6 14 7.688 1.316 -1.749
77 HB BB9 15 HB BB9 15 8.866 2.790 3.915
78 H DHA 16 H DHA 16 10.529 0.459 0.433
79 HB1 DHA 16 HB1 DHA 16 14.481 -0.090 1.728
80 HB2 DHA 16 HB2 DHA 16 13.329 0.893 2.821
81 HN1 NH2 17 HN1 NH2 17 14.078 -1.647 -1.250
82 HN2 NH2 17 HN2 NH2 17 14.666 -1.001 0.217
Start of MODEL 17
1 HC3 QUA 0 HC3 QUA 0 -0.411 -2.011 -2.530
2 HC8 QUA 0 HC8 QUA 0 -4.848 -2.383 1.122
3 H16 QUA 0 H16 QUA 0 -5.052 -0.165 -0.065
4 HC71 QUA 0 HC71 QUA 0 -6.988 -3.104 -0.074
5 H13 QUA 0 H13 QUA 0 -3.306 -2.329 -4.724
6 H15 QUA 0 H15 QUA 0 -1.389 -2.130 -5.759
7 HC5 QUA 0 HC5 QUA 0 -5.102 -2.690 -3.770
8 H141 QUA 0 H141 QUA 0 -1.506 -4.658 -4.119
9 H142 QUA 0 H142 QUA 0 -2.711 -4.505 -5.396
10 H143 QUA 0 H143 QUA 0 -3.223 -4.681 -3.714
11 HC6 QUA 0 HC6 QUA 0 -6.972 -3.345 -2.533
12 H ILE 1 H ILE 1 -4.537 -4.629 -0.415
13 HA ILE 1 HA ILE 1 -6.407 -4.376 1.648
14 HB ILE 1 HB ILE 1 -6.548 -6.758 2.201
15 HG12 ILE 1 HG12 ILE 1 -4.571 -7.609 1.021
16 HG13 ILE 1 HG13 ILE 1 -6.009 -8.493 0.545
17 HG21 ILE 1 HG21 ILE 1 -8.430 -5.812 1.110
18 HG22 ILE 1 HG22 ILE 1 -8.163 -7.409 0.409
19 HG23 ILE 1 HG23 ILE 1 -7.669 -5.965 -0.474
20 HD11 ILE 1 HD11 ILE 1 -4.785 -8.175 -1.422
21 HD12 ILE 1 HD12 ILE 1 -4.446 -6.485 -1.052
22 HD13 ILE 1 HD13 ILE 1 -6.079 -6.981 -1.501
23 H ALA 2 H ALA 2 -3.453 -5.730 0.318
24 HA ALA 2 HA ALA 2 -1.849 -4.648 2.397
25 HB1 ALA 2 HB1 ALA 2 -0.981 -6.767 3.310
26 HB2 ALA 2 HB2 ALA 2 -2.206 -7.645 2.395
27 HB3 ALA 2 HB3 ALA 2 -2.691 -6.532 3.673
28 H DHA 3 H DHA 3 -0.063 -4.106 1.421
29 HB1 DHA 3 HB1 DHA 3 0.478 -6.161 -1.591
30 HB2 DHA 3 HB2 DHA 3 2.158 -5.394 -1.871
31 H ALA 4 H ALA 4 3.368 -4.236 -1.257
32 HA ALA 4 HA ALA 4 3.970 -2.299 0.881
33 HB1 ALA 4 HB1 ALA 4 6.305 -2.884 0.701
34 HB2 ALA 4 HB2 ALA 4 5.946 -4.021 -0.601
35 HB3 ALA 4 HB3 ALA 4 5.344 -4.327 1.029
36 H SER 5 H SER 5 4.005 -0.286 0.152
37 HB2 SER 5 HB2 SER 5 5.915 -0.165 -3.038
38 HB3 SER 5 HB3 SER 5 5.780 1.592 -3.048
39 HB BB9 6 HB BB9 6 1.642 -0.430 -5.781
40 H THR 7 H THR 7 -0.125 1.296 -1.960
41 HA THR 7 HA THR 7 -2.437 1.726 -3.734
42 HB THR 7 HB THR 7 -3.008 0.307 -1.848
43 HG1 THR 7 HG1 THR 7 -4.804 1.405 -2.062
44 HG21 THR 7 HG21 THR 7 -2.207 2.593 -0.046
45 HG22 THR 7 HG22 THR 7 -1.242 1.140 -0.301
46 HG23 THR 7 HG23 THR 7 -2.836 1.019 0.443
47 H DBU 8 H1 DBU 8 -3.769 3.633 -3.081
48 HB DBU 8 HB1 DBU 8 -2.825 7.397 -3.938
49 HG1 DBU 8 HG1 DBU 8 -3.130 5.221 -5.800
50 HG2 DBU 8 HG2 DBU 8 -1.537 4.928 -5.102
51 HG3 DBU 8 HG3 DBU 8 -1.865 6.440 -5.956
52 HA CYS 9 HA CYS 9 -3.090 6.910 1.037
53 HB2 CYS 9 HB2 CYS 9 -5.825 7.214 -0.190
54 HB3 CYS 9 HB3 CYS 9 -4.778 8.446 0.557
55 H TS9 10 HN1 TS9 10 -3.851 3.960 1.107
56 HA TS9 10 HA TS9 10 -5.730 4.210 3.360
57 HG3 TS9 10 HG3 TS9 10 -5.118 1.604 0.575
58 HG21 TS9 10 HG21 TS9 10 -7.332 2.385 3.751
59 HG22 TS9 10 HG22 TS9 10 -5.994 1.256 3.957
60 HG23 TS9 10 HG23 TS9 10 -7.278 0.900 2.804
61 HG1 TS9 10 HG1 TS9 10 -6.337 3.625 0.427
62 HD2 TS9 10 HD2 TS9 10 -7.323 4.600 2.212
63 HD11 TS9 10 HD11 TS9 10 -8.267 2.518 -0.454
64 HD12 TS9 10 HD12 TS9 10 -8.372 1.468 0.958
65 HD13 TS9 10 HD13 TS9 10 -7.022 1.304 -0.165
66 HB BB9 11 HB BB9 11 -2.186 2.180 6.582
67 H THR 12 H THR 12 -1.081 1.576 2.204
68 HA THR 12 HA THR 12 1.497 0.831 3.380
69 HB THR 12 HB THR 12 1.633 -1.111 1.743
70 HG21 THR 12 HG21 THR 12 1.249 -1.418 4.165
71 HG22 THR 12 HG22 THR 12 0.419 -2.633 3.194
72 HG23 THR 12 HG23 THR 12 -0.487 -1.288 3.886
73 HB BB9 13 HB BB9 13 1.864 3.827 -1.213
74 HC BB9 13 HC BB9 13 4.204 2.761 -1.690
75 HB2 MH6 14 HB2 MH6 14 7.034 -0.209 -1.027
76 HB3 MH6 14 HB3 MH6 14 7.673 1.248 -1.770
77 HB BB9 15 HB BB9 15 8.896 2.772 3.861
78 H DHA 16 H DHA 16 10.496 0.363 0.405
79 HB1 DHA 16 HB1 DHA 16 14.480 -0.134 1.616
80 HB2 DHA 16 HB2 DHA 16 13.369 0.934 2.670
81 HN1 NH2 17 HN1 NH2 17 13.960 -1.923 -1.212
82 HN2 NH2 17 HN2 NH2 17 14.603 -1.168 0.177
Start of MODEL 18
1 HC3 QUA 0 HC3 QUA 0 -0.360 -2.060 -2.482
2 HC8 QUA 0 HC8 QUA 0 -4.848 -2.300 1.119
3 H16 QUA 0 H16 QUA 0 -6.101 -0.596 0.837
4 HC71 QUA 0 HC71 QUA 0 -6.973 -3.047 -0.085
5 H13 QUA 0 H13 QUA 0 -3.221 -2.400 -4.706
6 H15 QUA 0 H15 QUA 0 -0.416 -2.702 -4.301
7 HC5 QUA 0 HC5 QUA 0 -5.039 -2.728 -3.767
8 H141 QUA 0 H141 QUA 0 -3.203 -4.727 -3.644
9 H142 QUA 0 H142 QUA 0 -1.475 -4.748 -4.009
10 H143 QUA 0 H143 QUA 0 -2.650 -4.603 -5.316
11 HC6 QUA 0 HC6 QUA 0 -6.930 -3.339 -2.537
12 H ILE 1 H ILE 1 -4.525 -4.589 -0.380
13 HA ILE 1 HA ILE 1 -6.355 -4.251 1.693
14 HB ILE 1 HB ILE 1 -6.578 -6.623 2.289
15 HG12 ILE 1 HG12 ILE 1 -4.674 -7.570 1.069
16 HG13 ILE 1 HG13 ILE 1 -6.161 -8.393 0.630
17 HG21 ILE 1 HG21 ILE 1 -8.272 -7.221 0.559
18 HG22 ILE 1 HG22 ILE 1 -7.740 -5.816 -0.365
19 HG23 ILE 1 HG23 ILE 1 -8.446 -5.603 1.237
20 HD11 ILE 1 HD11 ILE 1 -4.528 -6.481 -1.011
21 HD12 ILE 1 HD12 ILE 1 -6.200 -6.866 -1.417
22 HD13 ILE 1 HD13 ILE 1 -4.990 -8.144 -1.370
23 H ALA 2 H ALA 2 -3.461 -5.674 0.323
24 HA ALA 2 HA ALA 2 -1.816 -4.723 2.441
25 HB1 ALA 2 HB1 ALA 2 -2.298 -7.699 2.318
26 HB2 ALA 2 HB2 ALA 2 -2.712 -6.617 3.648
27 HB3 ALA 2 HB3 ALA 2 -1.020 -6.919 3.252
28 H DHA 3 H DHA 3 -0.087 -4.123 1.400
29 HB1 DHA 3 HB1 DHA 3 0.487 -6.206 -1.585
30 HB2 DHA 3 HB2 DHA 3 2.154 -5.418 -1.877
31 H ALA 4 H ALA 4 3.345 -4.218 -1.283
32 HA ALA 4 HA ALA 4 3.928 -2.270 0.851
33 HB1 ALA 4 HB1 ALA 4 6.252 -2.843 0.719
34 HB2 ALA 4 HB2 ALA 4 5.946 -3.939 -0.630
35 HB3 ALA 4 HB3 ALA 4 5.311 -4.315 0.972
36 H SER 5 H SER 5 4.029 -0.252 0.144
37 HB2 SER 5 HB2 SER 5 5.918 -0.116 -3.040
38 HB3 SER 5 HB3 SER 5 5.769 1.640 -3.060
39 HB BB9 6 HB BB9 6 1.674 -0.367 -5.820
40 H THR 7 H THR 7 -0.144 1.275 -1.986
41 HA THR 7 HA THR 7 -2.443 1.701 -3.776
42 HB THR 7 HB THR 7 -3.017 0.282 -1.891
43 HG1 THR 7 HG1 THR 7 -4.823 1.400 -1.342
44 HG21 THR 7 HG21 THR 7 -2.841 0.973 0.397
45 HG22 THR 7 HG22 THR 7 -2.263 2.569 -0.074
46 HG23 THR 7 HG23 THR 7 -1.253 1.151 -0.344
47 H DBU 8 H1 DBU 8 -3.804 3.600 -3.018
48 HB DBU 8 HB1 DBU 8 -2.914 7.362 -3.928
49 HG1 DBU 8 HG1 DBU 8 -3.341 5.236 -5.794
50 HG2 DBU 8 HG2 DBU 8 -1.743 4.846 -5.150
51 HG3 DBU 8 HG3 DBU 8 -2.014 6.386 -5.974
52 HA CYS 9 HA CYS 9 -2.904 6.808 1.085
53 HB2 CYS 9 HB2 CYS 9 -5.668 7.260 -0.015
54 HB3 CYS 9 HB3 CYS 9 -4.530 8.430 0.694
55 H TS9 10 HN1 TS9 10 -3.988 3.877 0.971
56 HA TS9 10 HA TS9 10 -5.791 4.138 3.277
57 HG3 TS9 10 HG3 TS9 10 -4.836 0.753 2.118
58 HG21 TS9 10 HG21 TS9 10 -7.503 2.379 3.519
59 HG22 TS9 10 HG22 TS9 10 -6.190 1.251 3.854
60 HG23 TS9 10 HG23 TS9 10 -7.383 0.871 2.615
61 HG1 TS9 10 HG1 TS9 10 -6.235 3.541 0.255
62 HD2 TS9 10 HD2 TS9 10 -8.623 3.546 1.635
63 HD11 TS9 10 HD11 TS9 10 -7.050 1.255 -0.302
64 HD12 TS9 10 HD12 TS9 10 -8.195 2.542 -0.677
65 HD13 TS9 10 HD13 TS9 10 -8.430 1.543 0.756
66 HB BB9 11 HB BB9 11 -2.360 1.966 6.538
67 H THR 12 H THR 12 -1.078 1.619 2.181
68 HA THR 12 HA THR 12 1.484 0.890 3.388
69 HB THR 12 HB THR 12 1.664 -1.067 1.760
70 HG21 THR 12 HG21 THR 12 1.273 -1.316 4.210
71 HG22 THR 12 HG22 THR 12 0.552 -2.603 3.245
72 HG23 THR 12 HG23 THR 12 -0.461 -1.313 3.891
73 HB BB9 13 HB BB9 13 1.829 3.828 -1.244
74 HC BB9 13 HC BB9 13 4.199 2.800 -1.681
75 HB2 MH6 14 HB2 MH6 14 7.061 -0.144 -1.052
76 HB3 MH6 14 HB3 MH6 14 7.656 1.342 -1.777
77 HB BB9 15 HB BB9 15 8.858 2.694 3.914
78 H DHA 16 H DHA 16 10.534 0.563 0.317
79 HB1 DHA 16 HB1 DHA 16 14.420 -0.250 1.673
80 HB2 DHA 16 HB2 DHA 16 13.218 0.533 2.868
81 HN1 NH2 17 HN1 NH2 17 14.176 -1.187 -1.571
82 HN2 NH2 17 HN2 NH2 17 14.681 -0.859 0.026
Start of MODEL 19
1 HC3 QUA 0 HC3 QUA 0 -0.387 -1.955 -2.478
2 HC8 QUA 0 HC8 QUA 0 -4.819 -2.422 1.166
3 H16 QUA 0 H16 QUA 0 -6.531 -0.980 -0.342
4 HC71 QUA 0 HC71 QUA 0 -6.953 -3.148 -0.041
5 H13 QUA 0 H13 QUA 0 -3.264 -2.275 -4.681
6 H15 QUA 0 H15 QUA 0 -1.408 -1.843 -5.638
7 HC5 QUA 0 HC5 QUA 0 -5.066 -2.691 -3.729
8 H141 QUA 0 H141 QUA 0 -2.652 -4.442 -5.383
9 H142 QUA 0 H142 QUA 0 -3.200 -4.640 -3.714
10 H143 QUA 0 H143 QUA 0 -1.474 -4.617 -4.083
11 HC6 QUA 0 HC6 QUA 0 -6.929 -3.378 -2.499
12 H ILE 1 H ILE 1 -4.485 -4.646 -0.360
13 HA ILE 1 HA ILE 1 -6.427 -4.454 1.649
14 HB ILE 1 HB ILE 1 -6.500 -6.855 2.170
15 HG12 ILE 1 HG12 ILE 1 -4.480 -7.630 1.016
16 HG13 ILE 1 HG13 ILE 1 -5.883 -8.539 0.483
17 HG21 ILE 1 HG21 ILE 1 -8.392 -5.949 1.063
18 HG22 ILE 1 HG22 ILE 1 -8.062 -7.523 0.341
19 HG23 ILE 1 HG23 ILE 1 -7.600 -6.049 -0.509
20 HD11 ILE 1 HD11 ILE 1 -5.936 -6.951 -1.521
21 HD12 ILE 1 HD12 ILE 1 -4.646 -8.148 -1.453
22 HD13 ILE 1 HD13 ILE 1 -4.312 -6.472 -1.023
23 H ALA 2 H ALA 2 -3.404 -5.731 0.400
24 HA ALA 2 HA ALA 2 -1.852 -4.654 2.509
25 HB1 ALA 2 HB1 ALA 2 -2.760 -6.503 3.800
26 HB2 ALA 2 HB2 ALA 2 -1.044 -6.766 3.494
27 HB3 ALA 2 HB3 ALA 2 -2.250 -7.648 2.559
28 H DHA 3 H DHA 3 -0.111 -4.083 1.449
29 HB1 DHA 3 HB1 DHA 3 0.379 -6.225 -1.494
30 HB2 DHA 3 HB2 DHA 3 2.040 -5.448 -1.854
31 H ALA 4 H ALA 4 3.245 -4.218 -1.325
32 HA ALA 4 HA ALA 4 3.937 -2.306 0.810
33 HB1 ALA 4 HB1 ALA 4 5.862 -4.011 -0.754
34 HB2 ALA 4 HB2 ALA 4 5.293 -4.359 0.879
35 HB3 ALA 4 HB3 ALA 4 6.252 -2.911 0.570
36 H SER 5 H SER 5 3.959 -0.291 0.104
37 HB2 SER 5 HB2 SER 5 5.929 -0.131 -3.032
38 HB3 SER 5 HB3 SER 5 5.811 1.627 -3.015
39 HB BB9 6 HB BB9 6 1.751 -0.226 -5.929
40 H THR 7 H THR 7 -0.159 1.231 -2.063
41 HA THR 7 HA THR 7 -2.424 1.728 -3.874
42 HB THR 7 HB THR 7 -3.008 0.286 -1.993
43 HG1 THR 7 HG1 THR 7 -4.778 1.530 -1.269
44 HG21 THR 7 HG21 THR 7 -2.914 1.020 0.296
45 HG22 THR 7 HG22 THR 7 -2.289 2.596 -0.190
46 HG23 THR 7 HG23 THR 7 -1.302 1.151 -0.404
47 H DBU 8 H1 DBU 8 -3.790 3.637 -2.999
48 HB DBU 8 HB1 DBU 8 -2.817 7.397 -3.913
49 HG1 DBU 8 HG1 DBU 8 -3.217 5.265 -5.795
50 HG2 DBU 8 HG2 DBU 8 -1.621 4.900 -5.134
51 HG3 DBU 8 HG3 DBU 8 -1.907 6.438 -5.956
52 HA CYS 9 HA CYS 9 -2.945 6.833 1.079
53 HB2 CYS 9 HB2 CYS 9 -5.676 7.314 -0.090
54 HB3 CYS 9 HB3 CYS 9 -4.543 8.472 0.647
55 H TS9 10 HN1 TS9 10 -3.842 3.936 1.123
56 HA TS9 10 HA TS9 10 -5.731 4.230 3.363
57 HG3 TS9 10 HG3 TS9 10 -4.373 2.010 1.102
58 HG21 TS9 10 HG21 TS9 10 -6.073 1.242 3.885
59 HG22 TS9 10 HG22 TS9 10 -7.370 0.966 2.726
60 HG23 TS9 10 HG23 TS9 10 -7.376 2.417 3.728
61 HG1 TS9 10 HG1 TS9 10 -6.349 3.718 0.422
62 HD2 TS9 10 HD2 TS9 10 -8.667 3.977 1.490
63 HD11 TS9 10 HD11 TS9 10 -8.331 2.723 -0.459
64 HD12 TS9 10 HD12 TS9 10 -8.487 1.664 0.943
65 HD13 TS9 10 HD13 TS9 10 -7.154 1.436 -0.190
66 HB BB9 11 HB BB9 11 -2.332 1.943 6.583
67 H THR 12 H THR 12 -1.072 1.644 2.215
68 HA THR 12 HA THR 12 1.493 0.893 3.395
69 HB THR 12 HB THR 12 1.652 -1.083 1.801
70 HG21 THR 12 HG21 THR 12 0.542 -2.597 3.305
71 HG22 THR 12 HG22 THR 12 -0.485 -1.303 3.922
72 HG23 THR 12 HG23 THR 12 1.247 -1.291 4.259
73 HB BB9 13 HB BB9 13 1.790 3.766 -1.288
74 HC BB9 13 HC BB9 13 4.202 2.788 -1.663
75 HB2 MH6 14 HB2 MH6 14 7.002 -0.221 -1.000
76 HB3 MH6 14 HB3 MH6 14 7.664 1.252 -1.693
77 HB BB9 15 HB BB9 15 8.699 2.598 4.041
78 H DHA 16 H DHA 16 10.480 0.414 0.521
79 HB1 DHA 16 HB1 DHA 16 14.350 -0.281 1.985
80 HB2 DHA 16 HB2 DHA 16 13.124 0.559 3.113
81 HN1 NH2 17 HN1 NH2 17 14.166 -1.427 -1.190
82 HN2 NH2 17 HN2 NH2 17 14.641 -0.985 0.390
Start of MODEL 20
1 HC3 QUA 0 HC3 QUA 0 -0.353 -2.059 -2.499
2 HC8 QUA 0 HC8 QUA 0 -4.847 -2.323 1.090
3 H16 QUA 0 H16 QUA 0 -5.188 -0.241 -0.616
4 HC71 QUA 0 HC71 QUA 0 -6.970 -3.062 -0.125
5 H13 QUA 0 H13 QUA 0 -3.204 -2.388 -4.732
6 H15 QUA 0 H15 QUA 0 -1.352 -1.595 -5.372
7 HC5 QUA 0 HC5 QUA 0 -5.027 -2.729 -3.799
8 H141 QUA 0 H141 QUA 0 -3.209 -4.721 -3.691
9 H142 QUA 0 H142 QUA 0 -1.476 -4.748 -4.028
10 H143 QUA 0 H143 QUA 0 -2.628 -4.590 -5.353
11 HC6 QUA 0 HC6 QUA 0 -6.920 -3.346 -2.576
12 H ILE 1 H ILE 1 -4.523 -4.605 -0.426
13 HA ILE 1 HA ILE 1 -6.344 -4.260 1.655
14 HB ILE 1 HB ILE 1 -6.526 -6.641 2.267
15 HG12 ILE 1 HG12 ILE 1 -4.655 -7.573 0.987
16 HG13 ILE 1 HG13 ILE 1 -6.150 -8.401 0.588
17 HG21 ILE 1 HG21 ILE 1 -7.771 -5.804 -0.338
18 HG22 ILE 1 HG22 ILE 1 -8.434 -5.642 1.288
19 HG23 ILE 1 HG23 ILE 1 -8.259 -7.240 0.564
20 HD11 ILE 1 HD11 ILE 1 -5.058 -8.143 -1.449
21 HD12 ILE 1 HD12 ILE 1 -4.559 -6.491 -1.091
22 HD13 ILE 1 HD13 ILE 1 -6.250 -6.845 -1.446
23 H ALA 2 H ALA 2 -3.457 -5.736 0.299
24 HA ALA 2 HA ALA 2 -1.811 -4.732 2.402
25 HB1 ALA 2 HB1 ALA 2 -2.693 -6.634 3.613
26 HB2 ALA 2 HB2 ALA 2 -0.995 -6.913 3.225
27 HB3 ALA 2 HB3 ALA 2 -2.257 -7.715 2.289
28 H DHA 3 H DHA 3 -0.061 -4.150 1.392
29 HB1 DHA 3 HB1 DHA 3 0.565 -6.268 -1.566
30 HB2 DHA 3 HB2 DHA 3 2.230 -5.468 -1.843
31 H ALA 4 H ALA 4 3.395 -4.238 -1.253
32 HA ALA 4 HA ALA 4 3.933 -2.269 0.873
33 HB1 ALA 4 HB1 ALA 4 5.982 -3.925 -0.584
34 HB2 ALA 4 HB2 ALA 4 5.342 -4.292 1.019
35 HB3 ALA 4 HB3 ALA 4 6.268 -2.812 0.757
36 H SER 5 H SER 5 4.019 -0.251 0.158
37 HB2 SER 5 HB2 SER 5 5.908 -0.122 -3.034
38 HB3 SER 5 HB3 SER 5 5.761 1.634 -3.044
39 HB BB9 6 HB BB9 6 1.650 -0.403 -5.796
40 H THR 7 H THR 7 -0.156 1.268 -1.966
41 HA THR 7 HA THR 7 -2.469 1.651 -3.747
42 HB THR 7 HB THR 7 -3.013 0.258 -1.834
43 HG1 THR 7 HG1 THR 7 -4.839 1.345 -1.331
44 HG21 THR 7 HG21 THR 7 -2.221 2.592 -0.091
45 HG22 THR 7 HG22 THR 7 -1.280 1.116 -0.290
46 HG23 THR 7 HG23 THR 7 -2.879 1.048 0.448
47 H DBU 8 H1 DBU 8 -3.855 3.549 -2.963
48 HB DBU 8 HB1 DBU 8 -3.029 7.288 -4.017
49 HG1 DBU 8 HG1 DBU 8 -2.209 6.258 -6.066
50 HG2 DBU 8 HG2 DBU 8 -3.486 5.075 -5.786
51 HG3 DBU 8 HG3 DBU 8 -1.850 4.761 -5.197
52 HA CYS 9 HA CYS 9 -2.883 6.872 1.020
53 HB2 CYS 9 HB2 CYS 9 -5.660 7.344 -0.040
54 HB3 CYS 9 HB3 CYS 9 -4.481 8.511 0.606
55 H TS9 10 HN1 TS9 10 -3.849 3.969 1.138
56 HA TS9 10 HA TS9 10 -5.658 4.347 3.431
57 HG3 TS9 10 HG3 TS9 10 -5.637 0.741 1.637
58 HG21 TS9 10 HG21 TS9 10 -7.476 1.177 2.861
59 HG22 TS9 10 HG22 TS9 10 -7.388 2.642 3.837
60 HG23 TS9 10 HG23 TS9 10 -6.147 1.399 3.995
61 HG1 TS9 10 HG1 TS9 10 -6.351 3.846 0.505
62 HD2 TS9 10 HD2 TS9 10 -8.463 4.530 1.396
63 HD11 TS9 10 HD11 TS9 10 -7.252 1.580 -0.069
64 HD12 TS9 10 HD12 TS9 10 -8.359 2.919 -0.369
65 HD13 TS9 10 HD13 TS9 10 -8.579 1.896 1.050
66 HB BB9 11 HB BB9 11 -2.312 1.898 6.584
67 H THR 12 H THR 12 -1.082 1.614 2.208
68 HA THR 12 HA THR 12 1.485 0.862 3.388
69 HB THR 12 HB THR 12 1.656 -1.085 1.759
70 HG21 THR 12 HG21 THR 12 1.245 -1.337 4.209
71 HG22 THR 12 HG22 THR 12 0.543 -2.626 3.231
72 HG23 THR 12 HG23 THR 12 -0.485 -1.345 3.870
73 HB BB9 13 HB BB9 13 1.815 3.827 -1.228
74 HC BB9 13 HC BB9 13 4.182 2.791 -1.683
75 HB2 MH6 14 HB2 MH6 14 7.033 -0.161 -1.028
76 HB3 MH6 14 HB3 MH6 14 7.652 1.311 -1.762
77 HB BB9 15 HB BB9 15 8.841 2.770 3.904
78 H DHA 16 H DHA 16 10.494 0.466 0.402
79 HB1 DHA 16 HB1 DHA 16 14.471 -0.018 1.642
80 HB2 DHA 16 HB2 DHA 16 13.322 0.963 2.739
81 HN1 NH2 17 HN1 NH2 17 14.036 -1.631 -1.303
82 HN2 NH2 17 HN2 NH2 17 14.641 -0.953 0.143