Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
496065 | 2l2x RC | 17154 | 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 0.281 -1.972 -2.433
2 HC8 QUA 0 HC8 QUA 0 -4.545 -2.224 0.686
3 H16 QUA 0 H16 QUA 0 -5.126 -0.423 -1.424
4 HC71 QUA 0 HC71 QUA 0 -6.587 -2.845 -0.764
5 H13 QUA 0 H13 QUA 0 -2.332 -2.504 -4.931
6 H15 QUA 0 H15 QUA 0 0.437 -2.564 -4.265
7 HC5 QUA 0 HC5 QUA 0 -4.191 -2.902 -4.171
8 H141 QUA 0 H141 QUA 0 -2.333 -4.788 -4.014
9 H142 QUA 0 H142 QUA 0 -0.585 -4.689 -3.804
10 H143 QUA 0 H143 QUA 0 -1.283 -4.637 -5.422
11 HC6 QUA 0 HC6 QUA 0 -6.219 -3.452 -3.135
12 H ILE 1 H ILE 1 -4.314 -4.648 -0.583
13 HA ILE 1 HA ILE 1 -6.020 -3.690 1.324
14 HB ILE 1 HB ILE 1 -6.869 -5.929 2.158
15 HG12 ILE 1 HG12 ILE 1 -6.485 -6.745 -0.731
16 HG13 ILE 1 HG13 ILE 1 -5.438 -7.275 0.580
17 HG21 ILE 1 HG21 ILE 1 -8.275 -4.158 1.143
18 HG22 ILE 1 HG22 ILE 1 -8.903 -5.785 0.884
19 HG23 ILE 1 HG23 ILE 1 -8.071 -4.943 -0.423
20 HD11 ILE 1 HD11 ILE 1 -7.410 -8.301 1.668
21 HD12 ILE 1 HD12 ILE 1 -7.022 -8.997 0.095
22 HD13 ILE 1 HD13 ILE 1 -8.368 -7.868 0.251
23 H ALA 2 H ALA 2 -3.532 -5.770 0.170
24 HA ALA 2 HA ALA 2 -1.981 -5.317 2.558
25 HB1 ALA 2 HB1 ALA 2 -1.572 -7.642 3.094
26 HB2 ALA 2 HB2 ALA 2 -2.634 -8.159 1.784
27 HB3 ALA 2 HB3 ALA 2 -3.300 -7.309 3.177
28 H DHA 3 H DHA 3 -0.192 -4.629 1.696
29 HB1 DHA 3 HB1 DHA 3 0.672 -6.614 -1.311
30 HB2 DHA 3 HB2 DHA 3 2.246 -5.644 -1.566
31 H ALA 4 H ALA 4 3.293 -4.349 -0.964
32 HA ALA 4 HA ALA 4 3.550 -2.167 1.004
33 HB1 ALA 4 HB1 ALA 4 5.167 -3.985 1.428
34 HB2 ALA 4 HB2 ALA 4 5.947 -2.463 0.999
35 HB3 ALA 4 HB3 ALA 4 5.817 -3.753 -0.196
36 H SER 5 H SER 5 3.817 -0.179 0.192
37 HB2 SER 5 HB2 SER 5 5.767 -0.369 -2.958
38 HB3 SER 5 HB3 SER 5 5.786 1.392 -3.042
39 HB BB9 6 HB BB9 6 1.559 -0.426 -5.801
40 H THR 7 H THR 7 0.022 2.026 -2.301
41 HA THR 7 HA THR 7 -2.359 2.237 -4.024
42 HB THR 7 HB THR 7 -2.914 0.623 -2.322
43 HG1 THR 7 HG1 THR 7 -4.607 1.880 -1.228
44 HG21 THR 7 HG21 THR 7 -2.186 2.694 -0.248
45 HG22 THR 7 HG22 THR 7 -1.159 1.329 -0.691
46 HG23 THR 7 HG23 THR 7 -2.739 1.043 0.038
47 H DBU 8 H1 DBU 8 -3.818 4.005 -3.290
48 HB DBU 8 HB1 DBU 8 -3.175 7.935 -3.417
49 HG1 DBU 8 HG1 DBU 8 -1.435 6.121 -4.930
50 HG2 DBU 8 HG2 DBU 8 -2.317 7.482 -5.622
51 HG3 DBU 8 HG3 DBU 8 -3.067 5.888 -5.557
52 HB BB9 9 HB2 BB9 9 -5.047 8.194 1.265
53 H TS9 10 HN1 TS9 10 -4.551 3.695 0.816
54 HA TS9 10 HA TS9 10 -6.069 3.628 3.295
55 HG3 TS9 10 HG3 TS9 10 -4.885 1.580 0.446
56 HG21 TS9 10 HG21 TS9 10 -6.738 0.012 2.832
57 HG22 TS9 10 HG22 TS9 10 -6.852 1.370 3.952
58 HG23 TS9 10 HG23 TS9 10 -5.322 0.517 3.748
59 HG1 TS9 10 HG1 TS9 10 -6.851 2.994 0.634
60 HD2 TS9 10 HD2 TS9 10 -7.821 3.256 2.722
61 HD11 TS9 10 HD11 TS9 10 -7.644 0.108 0.934
62 HD12 TS9 10 HD12 TS9 10 -6.908 0.895 -0.462
63 HD13 TS9 10 HD13 TS9 10 -8.568 1.275 -0.008
64 HB BB9 11 HB BB9 11 -2.081 2.784 6.504
65 H THR 12 H THR 12 -1.085 1.583 2.228
66 HA THR 12 HA THR 12 1.550 1.106 3.442
67 HB THR 12 HB THR 12 1.800 -0.933 2.008
68 HG21 THR 12 HG21 THR 12 1.174 -1.119 4.387
69 HG22 THR 12 HG22 THR 12 0.433 -2.388 3.411
70 HG23 THR 12 HG23 THR 12 -0.528 -1.005 3.937
71 HB BB9 13 HB BB9 13 1.894 3.933 -1.242
72 HC BB9 13 HC BB9 13 4.177 2.753 -1.781
73 HB2 MH6 14 HB2 MH6 14 6.781 -0.415 -0.877
74 HB3 MH6 14 HB3 MH6 14 7.620 0.887 -1.707
75 HB BB9 15 HB BB9 15 8.946 2.898 3.708
76 H DHA 16 HN DHA 16 10.379 0.045 0.545
77 HB1 DHA 16 HB1 DHA 16 13.076 0.366 3.055
78 HB2 DHA 16 HB2 DHA 16 14.175 -0.793 2.105
79 HN1 NH2 17 HT1 DHA 16 13.811 -2.487 -0.779
80 HN2 NH2 17 HT2 DHA 16 14.355 -1.801 0.689
Start of MODEL 2
1 HC3 QUA 0 HC3 QUA 0 0.249 -1.976 -2.446
2 HC8 QUA 0 HC8 QUA 0 -4.565 -2.216 0.694
3 H16 QUA 0 H16 QUA 0 -5.572 -0.575 -1.384
4 HC71 QUA 0 HC71 QUA 0 -6.623 -2.788 -0.756
5 H13 QUA 0 H13 QUA 0 -2.384 -2.460 -4.936
6 H15 QUA 0 H15 QUA 0 0.167 -2.902 -5.242
7 HC5 QUA 0 HC5 QUA 0 -4.243 -2.840 -4.173
8 H141 QUA 0 H141 QUA 0 -0.683 -4.674 -3.792
9 H142 QUA 0 H142 QUA 0 -1.294 -4.593 -5.445
10 H143 QUA 0 H143 QUA 0 -2.419 -4.750 -4.095
11 HC6 QUA 0 HC6 QUA 0 -6.273 -3.375 -3.134
12 H ILE 1 H ILE 1 -4.371 -4.617 -0.604
13 HA ILE 1 HA ILE 1 -6.094 -3.679 1.304
14 HB ILE 1 HB ILE 1 -6.953 -5.903 2.116
15 HG12 ILE 1 HG12 ILE 1 -6.374 -6.759 -0.733
16 HG13 ILE 1 HG13 ILE 1 -5.478 -7.304 0.680
17 HG21 ILE 1 HG21 ILE 1 -8.097 -5.042 -0.534
18 HG22 ILE 1 HG22 ILE 1 -8.327 -4.157 0.973
19 HG23 ILE 1 HG23 ILE 1 -8.950 -5.797 0.811
20 HD11 ILE 1 HD11 ILE 1 -8.348 -7.867 0.000
21 HD12 ILE 1 HD12 ILE 1 -7.625 -8.233 1.567
22 HD13 ILE 1 HD13 ILE 1 -7.010 -9.012 0.109
23 H ALA 2 H ALA 2 -3.554 -5.671 0.133
24 HA ALA 2 HA ALA 2 -2.014 -5.254 2.524
25 HB1 ALA 2 HB1 ALA 2 -3.297 -7.224 3.196
26 HB2 ALA 2 HB2 ALA 2 -1.585 -7.608 3.012
27 HB3 ALA 2 HB3 ALA 2 -2.735 -8.084 1.763
28 H DHA 3 H DHA 3 -0.196 -4.615 1.695
29 HB1 DHA 3 HB1 DHA 3 0.648 -6.582 -1.330
30 HB2 DHA 3 HB2 DHA 3 2.238 -5.632 -1.568
31 H ALA 4 H ALA 4 3.296 -4.358 -0.955
32 HA ALA 4 HA ALA 4 3.582 -2.191 1.026
33 HB1 ALA 4 HB1 ALA 4 5.798 -3.853 -0.166
34 HB2 ALA 4 HB2 ALA 4 5.176 -3.991 1.478
35 HB3 ALA 4 HB3 ALA 4 5.997 -2.516 0.965
36 H SER 5 H SER 5 3.851 -0.200 0.215
37 HB2 SER 5 HB2 SER 5 5.801 -0.375 -2.932
38 HB3 SER 5 HB3 SER 5 5.801 1.384 -3.029
39 HB BB9 6 HB BB9 6 1.584 -0.470 -5.774
40 H THR 7 H THR 7 0.043 1.999 -2.282
41 HA THR 7 HA THR 7 -2.331 2.212 -4.015
42 HB THR 7 HB THR 7 -2.883 0.585 -2.316
43 HG1 THR 7 HG1 THR 7 -4.720 1.586 -1.585
44 HG21 THR 7 HG21 THR 7 -2.762 1.035 0.050
45 HG22 THR 7 HG22 THR 7 -2.179 2.673 -0.249
46 HG23 THR 7 HG23 THR 7 -1.167 1.287 -0.657
47 H DBU 8 H1 DBU 8 -3.795 3.975 -3.287
48 HB DBU 8 HB1 DBU 8 -3.135 7.905 -3.418
49 HG1 DBU 8 HG1 DBU 8 -1.403 6.024 -4.897
50 HG2 DBU 8 HG2 DBU 8 -2.181 7.450 -5.583
51 HG3 DBU 8 HG3 DBU 8 -3.026 5.903 -5.579
52 HB BB9 9 HB2 BB9 9 -5.107 8.172 1.223
53 H TS9 10 HN1 TS9 10 -4.508 3.680 0.831
54 HA TS9 10 HA TS9 10 -6.055 3.630 3.300
55 HG3 TS9 10 HG3 TS9 10 -4.458 0.477 1.751
56 HG21 TS9 10 HG21 TS9 10 -6.793 1.351 3.990
57 HG22 TS9 10 HG22 TS9 10 -5.285 0.480 3.711
58 HG23 TS9 10 HG23 TS9 10 -6.747 0.014 2.844
59 HG1 TS9 10 HG1 TS9 10 -6.907 3.020 0.694
60 HD2 TS9 10 HD2 TS9 10 -7.726 2.805 3.075
61 HD11 TS9 10 HD11 TS9 10 -8.610 1.332 0.016
62 HD12 TS9 10 HD12 TS9 10 -7.730 0.134 0.965
63 HD13 TS9 10 HD13 TS9 10 -6.956 0.908 -0.417
64 HB BB9 11 HB BB9 11 -2.062 2.774 6.499
65 H THR 12 H THR 12 -1.085 1.533 2.230
66 HA THR 12 HA THR 12 1.551 1.061 3.450
67 HB THR 12 HB THR 12 1.804 -0.969 1.997
68 HG21 THR 12 HG21 THR 12 0.434 -2.434 3.392
69 HG22 THR 12 HG22 THR 12 -0.511 -1.050 3.941
70 HG23 THR 12 HG23 THR 12 1.194 -1.182 4.373
71 HB BB9 13 HB BB9 13 1.900 3.909 -1.224
72 HC BB9 13 HC BB9 13 4.182 2.734 -1.767
73 HB2 MH6 14 HB2 MH6 14 6.822 -0.397 -0.855
74 HB3 MH6 14 HB3 MH6 14 7.643 0.911 -1.697
75 HB BB9 15 HB BB9 15 8.967 2.987 3.696
76 H DHA 16 HN DHA 16 10.399 0.139 0.512
77 HB1 DHA 16 HB1 DHA 16 13.190 0.503 2.911
78 HB2 DHA 16 HB2 DHA 16 14.265 -0.664 1.936
79 HN1 NH2 17 HT1 DHA 16 13.709 -2.415 -0.980
80 HN2 NH2 17 HT2 DHA 16 14.372 -1.744 0.438
Start of MODEL 3
1 HC3 QUA 0 HC3 QUA 0 0.272 -1.879 -2.422
2 HC8 QUA 0 HC8 QUA 0 -4.551 -2.322 0.683
3 H16 QUA 0 H16 QUA 0 -4.638 -0.145 -0.801
4 HC71 QUA 0 HC71 QUA 0 -6.587 -2.904 -0.797
5 H13 QUA 0 H13 QUA 0 -2.337 -2.376 -4.937
6 H15 QUA 0 H15 QUA 0 0.324 -2.744 -5.036
7 HC5 QUA 0 HC5 QUA 0 -4.184 -2.811 -4.196
8 H141 QUA 0 H141 QUA 0 -2.289 -4.684 -4.126
9 H142 QUA 0 H142 QUA 0 -0.552 -4.551 -3.848
10 H143 QUA 0 H143 QUA 0 -1.193 -4.461 -5.489
11 HC6 QUA 0 HC6 QUA 0 -6.207 -3.422 -3.186
12 H ILE 1 H ILE 1 -4.295 -4.686 -0.671
13 HA ILE 1 HA ILE 1 -6.082 -3.842 1.235
14 HB ILE 1 HB ILE 1 -6.788 -6.159 1.997
15 HG12 ILE 1 HG12 ILE 1 -6.330 -6.854 -0.912
16 HG13 ILE 1 HG13 ILE 1 -5.264 -7.363 0.392
17 HG21 ILE 1 HG21 ILE 1 -8.302 -4.454 1.033
18 HG22 ILE 1 HG22 ILE 1 -8.817 -6.107 0.701
19 HG23 ILE 1 HG23 ILE 1 -8.031 -5.158 -0.561
20 HD11 ILE 1 HD11 ILE 1 -8.138 -8.136 -0.023
21 HD12 ILE 1 HD12 ILE 1 -7.212 -8.519 1.427
22 HD13 ILE 1 HD13 ILE 1 -6.714 -9.170 -0.135
23 H ALA 2 H ALA 2 -3.569 -6.002 0.132
24 HA ALA 2 HA ALA 2 -2.009 -5.407 2.503
25 HB1 ALA 2 HB1 ALA 2 -3.263 -7.405 3.172
26 HB2 ALA 2 HB2 ALA 2 -1.535 -7.733 3.041
27 HB3 ALA 2 HB3 ALA 2 -2.634 -8.266 1.767
28 H DHA 3 H DHA 3 -0.251 -4.673 1.627
29 HB1 DHA 3 HB1 DHA 3 0.617 -6.601 -1.409
30 HB2 DHA 3 HB2 DHA 3 2.183 -5.616 -1.656
31 H ALA 4 H ALA 4 3.220 -4.322 -1.037
32 HA ALA 4 HA ALA 4 3.481 -2.183 0.975
33 HB1 ALA 4 HB1 ALA 4 5.072 -3.976 1.459
34 HB2 ALA 4 HB2 ALA 4 5.899 -2.500 0.959
35 HB3 ALA 4 HB3 ALA 4 5.724 -3.840 -0.174
36 H SER 5 H SER 5 3.836 -0.191 0.198
37 HB2 SER 5 HB2 SER 5 5.786 -0.361 -2.944
38 HB3 SER 5 HB3 SER 5 5.810 1.401 -3.013
39 HB BB9 6 HB BB9 6 1.607 -0.355 -5.832
40 H THR 7 H THR 7 0.019 1.987 -2.276
41 HA THR 7 HA THR 7 -2.387 2.119 -3.977
42 HB THR 7 HB THR 7 -2.873 0.534 -2.227
43 HG1 THR 7 HG1 THR 7 -4.374 2.418 -2.772
44 HG21 THR 7 HG21 THR 7 -1.129 1.300 -0.631
45 HG22 THR 7 HG22 THR 7 -2.700 1.040 0.125
46 HG23 THR 7 HG23 THR 7 -2.152 2.679 -0.227
47 H DBU 8 H1 DBU 8 -3.877 3.865 -3.294
48 HB DBU 8 HB1 DBU 8 -3.337 7.797 -3.594
49 HG1 DBU 8 HG1 DBU 8 -2.475 7.271 -5.779
50 HG2 DBU 8 HG2 DBU 8 -3.239 5.686 -5.659
51 HG3 DBU 8 HG3 DBU 8 -1.599 5.921 -5.056
52 HB BB9 9 HB2 BB9 9 -5.116 8.219 1.115
53 H TS9 10 HN1 TS9 10 -4.565 3.708 0.844
54 HA TS9 10 HA TS9 10 -5.989 3.739 3.379
55 HG3 TS9 10 HG3 TS9 10 -3.953 1.715 1.565
56 HG21 TS9 10 HG21 TS9 10 -6.555 0.079 3.151
57 HG22 TS9 10 HG22 TS9 10 -6.628 1.482 4.215
58 HG23 TS9 10 HG23 TS9 10 -5.092 0.659 3.942
59 HG1 TS9 10 HG1 TS9 10 -6.899 2.939 0.824
60 HD2 TS9 10 HD2 TS9 10 -8.674 3.133 2.052
61 HD11 TS9 10 HD11 TS9 10 -6.961 0.776 -0.148
62 HD12 TS9 10 HD12 TS9 10 -8.601 1.144 0.384
63 HD13 TS9 10 HD13 TS9 10 -7.591 0.053 1.332
64 HB BB9 11 HB BB9 11 -1.838 3.249 6.451
65 H THR 12 H THR 12 -1.091 1.521 2.309
66 HA THR 12 HA THR 12 1.584 1.087 3.466
67 HB THR 12 HB THR 12 1.781 -0.960 2.048
68 HG21 THR 12 HG21 THR 12 1.177 -1.175 4.404
69 HG22 THR 12 HG22 THR 12 0.322 -2.376 3.437
70 HG23 THR 12 HG23 THR 12 -0.524 -0.936 4.004
71 HB BB9 13 HB BB9 13 1.887 3.904 -1.233
72 HC BB9 13 HC BB9 13 4.184 2.752 -1.756
73 HB2 MH6 14 HB2 MH6 14 6.776 -0.426 -0.850
74 HB3 MH6 14 HB3 MH6 14 7.634 0.872 -1.670
75 HB BB9 15 HB BB9 15 8.932 2.895 3.750
76 H DHA 16 HN DHA 16 10.382 0.082 0.541
77 HB1 DHA 16 HB1 DHA 16 13.028 0.173 3.120
78 HB2 DHA 16 HB2 DHA 16 14.162 -0.886 2.091
79 HN1 NH2 17 HT1 DHA 16 13.809 -2.261 -1.051
80 HN2 NH2 17 HT2 DHA 16 14.370 -1.777 0.483
Start of MODEL 4
1 HC3 QUA 0 HC3 QUA 0 0.296 -1.991 -2.392
2 HC8 QUA 0 HC8 QUA 0 -4.554 -2.265 0.689
3 H16 QUA 0 H16 QUA 0 -5.222 -0.504 -1.439
4 HC71 QUA 0 HC71 QUA 0 -6.583 -2.888 -0.781
5 H13 QUA 0 H13 QUA 0 -2.292 -2.525 -4.912
6 H15 QUA 0 H15 QUA 0 -0.412 -1.876 -5.618
7 HC5 QUA 0 HC5 QUA 0 -4.159 -2.927 -4.169
8 H141 QUA 0 H141 QUA 0 -0.589 -4.712 -3.725
9 H142 QUA 0 H142 QUA 0 -1.170 -4.649 -5.389
10 H143 QUA 0 H143 QUA 0 -2.318 -4.808 -4.060
11 HC6 QUA 0 HC6 QUA 0 -6.194 -3.483 -3.151
12 H ILE 1 H ILE 1 -4.305 -4.686 -0.606
13 HA ILE 1 HA ILE 1 -6.077 -3.763 1.291
14 HB ILE 1 HB ILE 1 -6.704 -6.090 2.149
15 HG12 ILE 1 HG12 ILE 1 -6.395 -6.827 -0.767
16 HG13 ILE 1 HG13 ILE 1 -5.214 -7.260 0.464
17 HG21 ILE 1 HG21 ILE 1 -8.321 -4.473 1.298
18 HG22 ILE 1 HG22 ILE 1 -8.772 -6.117 0.849
19 HG23 ILE 1 HG23 ILE 1 -8.040 -5.047 -0.346
20 HD11 ILE 1 HD11 ILE 1 -6.955 -8.520 1.652
21 HD12 ILE 1 HD12 ILE 1 -6.677 -9.118 0.017
22 HD13 ILE 1 HD13 ILE 1 -8.093 -8.127 0.364
23 H ALA 2 H ALA 2 -3.500 -5.828 0.211
24 HA ALA 2 HA ALA 2 -1.929 -5.169 2.540
25 HB1 ALA 2 HB1 ALA 2 -1.442 -7.467 3.184
26 HB2 ALA 2 HB2 ALA 2 -2.572 -8.061 1.968
27 HB3 ALA 2 HB3 ALA 2 -3.165 -7.126 3.341
28 H DHA 3 H DHA 3 -0.125 -4.555 1.675
29 HB1 DHA 3 HB1 DHA 3 0.719 -6.646 -1.264
30 HB2 DHA 3 HB2 DHA 3 2.304 -5.699 -1.549
31 H ALA 4 H ALA 4 3.358 -4.394 -0.990
32 HA ALA 4 HA ALA 4 3.684 -2.212 0.972
33 HB1 ALA 4 HB1 ALA 4 5.858 -3.836 -0.347
34 HB2 ALA 4 HB2 ALA 4 5.324 -3.990 1.327
35 HB3 ALA 4 HB3 ALA 4 6.100 -2.502 0.782
36 H SER 5 H SER 5 3.807 -0.219 0.167
37 HB2 SER 5 HB2 SER 5 5.749 -0.309 -3.001
38 HB3 SER 5 HB3 SER 5 5.748 1.454 -3.036
39 HB BB9 6 HB BB9 6 1.513 -0.377 -5.806
40 H THR 7 H THR 7 0.006 2.062 -2.283
41 HA THR 7 HA THR 7 -2.375 2.315 -3.996
42 HB THR 7 HB THR 7 -2.946 0.633 -2.366
43 HG1 THR 7 HG1 THR 7 -4.789 1.589 -1.693
44 HG21 THR 7 HG21 THR 7 -1.201 1.284 -0.691
45 HG22 THR 7 HG22 THR 7 -2.785 0.945 0.005
46 HG23 THR 7 HG23 THR 7 -2.250 2.613 -0.196
47 H DBU 8 H1 DBU 8 -3.753 4.106 -3.420
48 HB DBU 8 HB1 DBU 8 -3.083 8.009 -3.387
49 HG1 DBU 8 HG1 DBU 8 -1.360 6.155 -4.893
50 HG2 DBU 8 HG2 DBU 8 -2.154 7.577 -5.567
51 HG3 DBU 8 HG3 DBU 8 -2.983 6.021 -5.569
52 HB BB9 9 HB2 BB9 9 -5.042 8.231 1.261
53 H TS9 10 HN1 TS9 10 -4.579 3.735 0.766
54 HA TS9 10 HA TS9 10 -6.101 3.636 3.237
55 HG3 TS9 10 HG3 TS9 10 -5.044 1.506 0.312
56 HG21 TS9 10 HG21 TS9 10 -6.717 1.312 3.934
57 HG22 TS9 10 HG22 TS9 10 -5.185 0.496 3.617
58 HG23 TS9 10 HG23 TS9 10 -6.645 -0.009 2.770
59 HG1 TS9 10 HG1 TS9 10 -6.936 2.993 0.636
60 HD2 TS9 10 HD2 TS9 10 -8.926 1.945 2.008
61 HD11 TS9 10 HD11 TS9 10 -6.923 0.891 -0.482
62 HD12 TS9 10 HD12 TS9 10 -8.586 1.229 -0.007
63 HD13 TS9 10 HD13 TS9 10 -7.624 0.074 0.914
64 HB BB9 11 HB BB9 11 -2.103 2.915 6.467
65 H THR 12 H THR 12 -1.130 1.525 2.243
66 HA THR 12 HA THR 12 1.518 1.116 3.462
67 HB THR 12 HB THR 12 1.791 -0.936 2.052
68 HG21 THR 12 HG21 THR 12 1.161 -1.108 4.428
69 HG22 THR 12 HG22 THR 12 0.432 -2.391 3.463
70 HG23 THR 12 HG23 THR 12 -0.541 -1.012 3.975
71 HB BB9 13 HB BB9 13 1.830 3.880 -1.266
72 HC BB9 13 HC BB9 13 4.161 2.761 -1.742
73 HB2 MH6 14 HB2 MH6 14 6.780 -0.403 -0.931
74 HB3 MH6 14 HB3 MH6 14 7.593 0.939 -1.722
75 HB BB9 15 HB BB9 15 8.886 2.755 3.784
76 H DHA 16 HN DHA 16 10.322 0.018 0.507
77 HB1 DHA 16 HB1 DHA 16 13.218 0.569 2.736
78 HB2 DHA 16 HB2 DHA 16 14.273 -0.628 1.773
79 HN1 NH2 17 HT1 DHA 16 13.603 -2.584 -0.985
80 HN2 NH2 17 HT2 DHA 16 14.326 -1.800 0.343
Start of MODEL 5
1 HC3 QUA 0 HC3 QUA 0 0.282 -1.936 -2.408
2 HC8 QUA 0 HC8 QUA 0 -4.554 -2.233 0.691
3 H16 QUA 0 H16 QUA 0 -5.105 -0.375 -1.374
4 HC71 QUA 0 HC71 QUA 0 -6.591 -2.831 -0.774
5 H13 QUA 0 H13 QUA 0 -2.318 -2.407 -4.926
6 H15 QUA 0 H15 QUA 0 0.160 -2.798 -5.345
7 HC5 QUA 0 HC5 QUA 0 -4.189 -2.806 -4.179
8 H141 QUA 0 H141 QUA 0 -0.638 -4.634 -3.777
9 H142 QUA 0 H142 QUA 0 -1.219 -4.537 -5.439
10 H143 QUA 0 H143 QUA 0 -2.369 -4.704 -4.112
11 HC6 QUA 0 HC6 QUA 0 -6.222 -3.373 -3.159
12 H ILE 1 H ILE 1 -4.307 -4.626 -0.648
13 HA ILE 1 HA ILE 1 -6.066 -3.747 1.277
14 HB ILE 1 HB ILE 1 -6.702 -6.101 2.075
15 HG12 ILE 1 HG12 ILE 1 -6.481 -6.729 -0.874
16 HG13 ILE 1 HG13 ILE 1 -5.266 -7.217 0.302
17 HG21 ILE 1 HG21 ILE 1 -8.084 -4.971 -0.356
18 HG22 ILE 1 HG22 ILE 1 -8.298 -4.408 1.302
19 HG23 ILE 1 HG23 ILE 1 -8.801 -6.037 0.853
20 HD11 ILE 1 HD11 ILE 1 -6.760 -9.047 -0.159
21 HD12 ILE 1 HD12 ILE 1 -8.155 -8.055 0.262
22 HD13 ILE 1 HD13 ILE 1 -6.984 -8.503 1.503
23 H ALA 2 H ALA 2 -3.553 -5.905 0.166
24 HA ALA 2 HA ALA 2 -1.973 -5.305 2.519
25 HB1 ALA 2 HB1 ALA 2 -2.631 -8.170 1.839
26 HB2 ALA 2 HB2 ALA 2 -3.253 -7.277 3.227
27 HB3 ALA 2 HB3 ALA 2 -1.528 -7.624 3.102
28 H DHA 3 H DHA 3 -0.187 -4.635 1.648
29 HB1 DHA 3 HB1 DHA 3 0.665 -6.640 -1.349
30 HB2 DHA 3 HB2 DHA 3 2.241 -5.672 -1.611
31 H ALA 4 H ALA 4 3.281 -4.361 -1.028
32 HA ALA 4 HA ALA 4 3.570 -2.207 0.966
33 HB1 ALA 4 HB1 ALA 4 5.776 -3.877 -0.234
34 HB2 ALA 4 HB2 ALA 4 5.175 -3.983 1.421
35 HB3 ALA 4 HB3 ALA 4 5.994 -2.521 0.873
36 H SER 5 H SER 5 3.808 -0.217 0.170
37 HB2 SER 5 HB2 SER 5 5.795 -0.360 -2.959
38 HB3 SER 5 HB3 SER 5 5.804 1.401 -3.031
39 HB BB9 6 HB BB9 6 1.614 -0.383 -5.848
40 H THR 7 H THR 7 0.026 2.000 -2.321
41 HA THR 7 HA THR 7 -2.350 2.180 -4.057
42 HB THR 7 HB THR 7 -2.878 0.556 -2.351
43 HG1 THR 7 HG1 THR 7 -4.630 1.827 -2.753
44 HG21 THR 7 HG21 THR 7 -1.168 1.282 -0.701
45 HG22 THR 7 HG22 THR 7 -2.758 1.018 0.013
46 HG23 THR 7 HG23 THR 7 -2.192 2.659 -0.295
47 H DBU 8 H1 DBU 8 -3.880 3.891 -3.191
48 HB DBU 8 HB1 DBU 8 -3.273 7.834 -3.500
49 HG1 DBU 8 HG1 DBU 8 -1.531 5.923 -4.936
50 HG2 DBU 8 HG2 DBU 8 -2.313 7.334 -5.650
51 HG3 DBU 8 HG3 DBU 8 -3.157 5.786 -5.609
52 HB BB9 9 HB2 BB9 9 -5.223 8.212 1.141
53 H TS9 10 HN1 TS9 10 -4.514 3.727 0.897
54 HA TS9 10 HA TS9 10 -6.003 3.725 3.403
55 HG3 TS9 10 HG3 TS9 10 -4.297 0.634 2.010
56 HG21 TS9 10 HG21 TS9 10 -5.232 0.666 3.961
57 HG22 TS9 10 HG22 TS9 10 -6.639 0.083 3.077
58 HG23 TS9 10 HG23 TS9 10 -6.784 1.483 4.138
59 HG1 TS9 10 HG1 TS9 10 -6.847 2.993 0.775
60 HD2 TS9 10 HD2 TS9 10 -8.445 3.444 2.076
61 HD11 TS9 10 HD11 TS9 10 -6.957 0.861 -0.235
62 HD12 TS9 10 HD12 TS9 10 -8.599 1.251 0.277
63 HD13 TS9 10 HD13 TS9 10 -7.626 0.123 1.220
64 HB BB9 11 HB BB9 11 -1.884 3.086 6.491
65 H THR 12 H THR 12 -1.087 1.528 2.289
66 HA THR 12 HA THR 12 1.582 1.087 3.453
67 HB THR 12 HB THR 12 1.793 -0.969 2.053
68 HG21 THR 12 HG21 THR 12 0.378 -2.389 3.455
69 HG22 THR 12 HG22 THR 12 -0.545 -0.979 3.972
70 HG23 THR 12 HG23 THR 12 1.153 -1.137 4.425
71 HB BB9 13 HB BB9 13 1.850 3.853 -1.282
72 HC BB9 13 HC BB9 13 4.182 2.742 -1.761
73 HB2 MH6 14 HB2 MH6 14 6.799 -0.419 -0.877
74 HB3 MH6 14 HB3 MH6 14 7.631 0.902 -1.687
75 HB BB9 15 HB BB9 15 8.887 2.859 3.777
76 H DHA 16 HN DHA 16 10.377 0.089 0.550
77 HB1 DHA 16 HB1 DHA 16 13.060 0.272 3.092
78 HB2 DHA 16 HB2 DHA 16 14.170 -0.842 2.094
79 HN1 NH2 17 HT1 DHA 16 13.745 -2.380 -0.962
80 HN2 NH2 17 HT2 DHA 16 14.340 -1.819 0.532
Start of MODEL 6
1 HC3 QUA 0 HC3 QUA 0 0.266 -1.958 -2.415
2 HC8 QUA 0 HC8 QUA 0 -4.594 -2.284 0.648
3 H16 QUA 0 H16 QUA 0 -6.015 -0.814 -1.151
4 HC71 QUA 0 HC71 QUA 0 -6.615 -2.887 -0.836
5 H13 QUA 0 H13 QUA 0 -2.317 -2.423 -4.951
6 H15 QUA 0 H15 QUA 0 0.382 -2.886 -4.845
7 HC5 QUA 0 HC5 QUA 0 -4.188 -2.838 -4.221
8 H141 QUA 0 H141 QUA 0 -0.679 -4.670 -3.782
9 H142 QUA 0 H142 QUA 0 -1.197 -4.556 -5.463
10 H143 QUA 0 H143 QUA 0 -2.396 -4.722 -4.180
11 HC6 QUA 0 HC6 QUA 0 -6.226 -3.417 -3.220
12 H ILE 1 H ILE 1 -4.324 -4.670 -0.695
13 HA ILE 1 HA ILE 1 -6.109 -3.811 1.212
14 HB ILE 1 HB ILE 1 -6.802 -6.128 1.992
15 HG12 ILE 1 HG12 ILE 1 -6.354 -6.838 -0.915
16 HG13 ILE 1 HG13 ILE 1 -5.269 -7.323 0.383
17 HG21 ILE 1 HG21 ILE 1 -8.350 -4.466 1.059
18 HG22 ILE 1 HG22 ILE 1 -8.825 -6.114 0.648
19 HG23 ILE 1 HG23 ILE 1 -8.038 -5.096 -0.558
20 HD11 ILE 1 HD11 ILE 1 -7.146 -8.528 1.441
21 HD12 ILE 1 HD12 ILE 1 -6.728 -9.140 -0.159
22 HD13 ILE 1 HD13 ILE 1 -8.150 -8.118 0.050
23 H ALA 2 H ALA 2 -3.514 -5.809 0.080
24 HA ALA 2 HA ALA 2 -1.976 -5.254 2.452
25 HB1 ALA 2 HB1 ALA 2 -1.491 -7.587 3.003
26 HB2 ALA 2 HB2 ALA 2 -2.643 -8.118 1.777
27 HB3 ALA 2 HB3 ALA 2 -3.207 -7.227 3.190
28 H DHA 3 H DHA 3 -0.152 -4.626 1.639
29 HB1 DHA 3 HB1 DHA 3 0.744 -6.641 -1.338
30 HB2 DHA 3 HB2 DHA 3 2.330 -5.685 -1.571
31 H ALA 4 H ALA 4 3.383 -4.409 -0.952
32 HA ALA 4 HA ALA 4 3.631 -2.218 1.009
33 HB1 ALA 4 HB1 ALA 4 5.275 -3.943 1.466
34 HB2 ALA 4 HB2 ALA 4 6.071 -2.491 0.859
35 HB3 ALA 4 HB3 ALA 4 5.837 -3.879 -0.204
36 H SER 5 H SER 5 3.825 -0.223 0.202
37 HB2 SER 5 HB2 SER 5 5.774 -0.350 -2.951
38 HB3 SER 5 HB3 SER 5 5.755 1.411 -3.027
39 HB BB9 6 HB BB9 6 1.559 -0.472 -5.784
40 H THR 7 H THR 7 -0.005 1.966 -2.284
41 HA THR 7 HA THR 7 -2.363 2.196 -4.036
42 HB THR 7 HB THR 7 -2.945 0.559 -2.358
43 HG1 THR 7 HG1 THR 7 -4.373 2.435 -1.112
44 HG21 THR 7 HG21 THR 7 -2.276 2.617 -0.255
45 HG22 THR 7 HG22 THR 7 -1.227 1.268 -0.688
46 HG23 THR 7 HG23 THR 7 -2.818 0.959 0.004
47 H DBU 8 H1 DBU 8 -3.837 3.954 -3.279
48 HB DBU 8 HB1 DBU 8 -3.143 7.874 -3.476
49 HG1 DBU 8 HG1 DBU 8 -1.443 5.957 -4.941
50 HG2 DBU 8 HG2 DBU 8 -2.223 7.373 -5.645
51 HG3 DBU 8 HG3 DBU 8 -3.076 5.830 -5.600
52 HB BB9 9 HB2 BB9 9 -5.062 8.251 1.176
53 H TS9 10 HN1 TS9 10 -4.577 3.735 0.865
54 HA TS9 10 HA TS9 10 -5.991 3.761 3.405
55 HG3 TS9 10 HG3 TS9 10 -5.092 1.349 0.578
56 HG21 TS9 10 HG21 TS9 10 -6.528 0.082 3.152
57 HG22 TS9 10 HG22 TS9 10 -6.663 1.483 4.214
58 HG23 TS9 10 HG23 TS9 10 -5.100 0.702 3.975
59 HG1 TS9 10 HG1 TS9 10 -6.895 2.954 0.829
60 HD2 TS9 10 HD2 TS9 10 -8.876 2.774 2.030
61 HD11 TS9 10 HD11 TS9 10 -7.673 0.099 1.395
62 HD12 TS9 10 HD12 TS9 10 -6.966 0.749 -0.084
63 HD13 TS9 10 HD13 TS9 10 -8.604 1.199 0.380
64 HB BB9 11 HB BB9 11 -1.828 3.258 6.464
65 H THR 12 H THR 12 -1.131 1.469 2.340
66 HA THR 12 HA THR 12 1.560 1.043 3.465
67 HB THR 12 HB THR 12 1.741 -1.010 2.067
68 HG21 THR 12 HG21 THR 12 1.087 -1.183 4.429
69 HG22 THR 12 HG22 THR 12 0.293 -2.417 3.451
70 HG23 THR 12 HG23 THR 12 -0.606 -0.992 3.973
71 HB BB9 13 HB BB9 13 1.803 3.826 -1.265
72 HC BB9 13 HC BB9 13 4.141 2.731 -1.748
73 HB2 MH6 14 HB2 MH6 14 6.806 -0.389 -0.883
74 HB3 MH6 14 HB3 MH6 14 7.602 0.949 -1.700
75 HB BB9 15 HB BB9 15 8.889 2.877 3.760
76 H DHA 16 HN DHA 16 10.392 0.153 0.518
77 HB1 DHA 16 HB1 DHA 16 13.119 0.546 2.984
78 HB2 DHA 16 HB2 DHA 16 14.249 -0.545 1.991
79 HN1 NH2 17 HT1 DHA 16 13.905 -2.203 -0.916
80 HN2 NH2 17 HT2 DHA 16 14.447 -1.519 0.553
Start of MODEL 7
1 HC3 QUA 0 HC3 QUA 0 0.280 -1.944 -2.383
2 HC8 QUA 0 HC8 QUA 0 -4.552 -2.266 0.722
3 H16 QUA 0 H16 QUA 0 -4.755 -0.211 -1.080
4 HC71 QUA 0 HC71 QUA 0 -6.590 -2.864 -0.746
5 H13 QUA 0 H13 QUA 0 -2.310 -2.399 -4.900
6 H15 QUA 0 H15 QUA 0 -0.305 -2.123 -5.687
7 HC5 QUA 0 HC5 QUA 0 -4.186 -2.832 -4.149
8 H141 QUA 0 H141 QUA 0 -0.709 -4.682 -3.745
9 H142 QUA 0 H142 QUA 0 -1.259 -4.559 -5.416
10 H143 QUA 0 H143 QUA 0 -2.435 -4.698 -4.109
11 HC6 QUA 0 HC6 QUA 0 -6.218 -3.406 -3.130
12 H ILE 1 H ILE 1 -4.303 -4.655 -0.610
13 HA ILE 1 HA ILE 1 -6.054 -3.781 1.305
14 HB ILE 1 HB ILE 1 -6.869 -6.026 2.083
15 HG12 ILE 1 HG12 ILE 1 -6.250 -6.855 -0.763
16 HG13 ILE 1 HG13 ILE 1 -5.336 -7.377 0.647
17 HG21 ILE 1 HG21 ILE 1 -8.846 -5.979 0.721
18 HG22 ILE 1 HG22 ILE 1 -7.985 -5.147 -0.574
19 HG23 ILE 1 HG23 ILE 1 -8.287 -4.323 0.956
20 HD11 ILE 1 HD11 ILE 1 -6.817 -9.127 0.069
21 HD12 ILE 1 HD12 ILE 1 -8.187 -8.024 -0.036
22 HD13 ILE 1 HD13 ILE 1 -7.456 -8.374 1.531
23 H ALA 2 H ALA 2 -3.524 -5.831 0.139
24 HA ALA 2 HA ALA 2 -1.964 -5.322 2.511
25 HB1 ALA 2 HB1 ALA 2 -3.197 -7.302 3.216
26 HB2 ALA 2 HB2 ALA 2 -1.487 -7.675 2.999
27 HB3 ALA 2 HB3 ALA 2 -2.658 -8.163 1.775
28 H DHA 3 H DHA 3 -0.160 -4.651 1.671
29 HB1 DHA 3 HB1 DHA 3 0.718 -6.639 -1.330
30 HB2 DHA 3 HB2 DHA 3 2.295 -5.672 -1.576
31 H ALA 4 H ALA 4 3.339 -4.375 -0.973
32 HA ALA 4 HA ALA 4 3.593 -2.194 0.998
33 HB1 ALA 4 HB1 ALA 4 5.219 -3.976 1.432
34 HB2 ALA 4 HB2 ALA 4 6.008 -2.478 0.936
35 HB3 ALA 4 HB3 ALA 4 5.835 -3.807 -0.212
36 H SER 5 H SER 5 3.810 -0.205 0.190
37 HB2 SER 5 HB2 SER 5 5.767 -0.350 -2.969
38 HB3 SER 5 HB3 SER 5 5.775 1.412 -3.032
39 HB BB9 6 HB BB9 6 1.546 -0.454 -5.783
40 H THR 7 H THR 7 0.030 2.088 -2.333
41 HA THR 7 HA THR 7 -2.329 2.304 -4.080
42 HB THR 7 HB THR 7 -2.925 0.668 -2.417
43 HG1 THR 7 HG1 THR 7 -4.779 1.665 -2.335
44 HG21 THR 7 HG21 THR 7 -2.200 2.700 -0.303
45 HG22 THR 7 HG22 THR 7 -1.205 1.311 -0.738
46 HG23 THR 7 HG23 THR 7 -2.806 1.065 -0.043
47 H DBU 8 H1 DBU 8 -3.811 4.051 -3.322
48 HB DBU 8 HB1 DBU 8 -3.161 7.987 -3.408
49 HG1 DBU 8 HG1 DBU 8 -3.001 5.985 -5.579
50 HG2 DBU 8 HG2 DBU 8 -1.387 6.166 -4.890
51 HG3 DBU 8 HG3 DBU 8 -2.213 7.563 -5.580
52 HB BB9 9 HB2 BB9 9 -5.210 8.194 1.200
53 H TS9 10 HN1 TS9 10 -4.554 3.706 0.799
54 HA TS9 10 HA TS9 10 -6.060 3.634 3.288
55 HG3 TS9 10 HG3 TS9 10 -4.472 0.452 1.628
56 HG21 TS9 10 HG21 TS9 10 -5.078 0.481 3.667
57 HG22 TS9 10 HG22 TS9 10 -6.587 -0.021 2.910
58 HG23 TS9 10 HG23 TS9 10 -6.581 1.308 4.070
59 HG1 TS9 10 HG1 TS9 10 -6.992 2.947 0.764
60 HD2 TS9 10 HD2 TS9 10 -8.982 2.369 1.995
61 HD11 TS9 10 HD11 TS9 10 -7.635 0.023 1.085
62 HD12 TS9 10 HD12 TS9 10 -6.992 0.834 -0.342
63 HD13 TS9 10 HD13 TS9 10 -8.639 1.164 0.193
64 HB BB9 11 HB BB9 11 -2.004 3.025 6.463
65 H THR 12 H THR 12 -1.097 1.513 2.271
66 HA THR 12 HA THR 12 1.562 1.109 3.473
67 HB THR 12 HB THR 12 1.812 -0.943 2.055
68 HG21 THR 12 HG21 THR 12 1.199 -1.098 4.442
69 HG22 THR 12 HG22 THR 12 0.476 -2.391 3.485
70 HG23 THR 12 HG23 THR 12 -0.505 -1.017 3.994
71 HB BB9 13 HB BB9 13 1.855 3.877 -1.256
72 HC BB9 13 HC BB9 13 4.179 2.748 -1.751
73 HB2 MH6 14 HB2 MH6 14 6.793 -0.418 -0.897
74 HB3 MH6 14 HB3 MH6 14 7.615 0.907 -1.708
75 HB BB9 15 HB BB9 15 8.942 2.787 3.752
76 H DHA 16 HN DHA 16 10.378 0.049 0.491
77 HB1 DHA 16 HB1 DHA 16 13.217 0.608 2.787
78 HB2 DHA 16 HB2 DHA 16 14.292 -0.574 1.839
79 HN1 NH2 17 HT1 DHA 16 13.782 -2.504 -0.870
80 HN2 NH2 17 HT2 DHA 16 14.407 -1.684 0.493
Start of MODEL 8
1 HC3 QUA 0 HC3 QUA 0 0.338 -2.035 -2.393
2 HC8 QUA 0 HC8 QUA 0 -4.563 -2.226 0.615
3 H16 QUA 0 H16 QUA 0 -6.061 -0.862 -1.119
4 HC71 QUA 0 HC71 QUA 0 -6.567 -2.891 -0.868
5 H13 QUA 0 H13 QUA 0 -2.208 -2.616 -4.943
6 H15 QUA 0 H15 QUA 0 0.554 -2.863 -4.376
7 HC5 QUA 0 HC5 QUA 0 -4.094 -2.990 -4.220
8 H141 QUA 0 H141 QUA 0 -2.273 -4.878 -4.031
9 H142 QUA 0 H142 QUA 0 -0.549 -4.792 -3.673
10 H143 QUA 0 H143 QUA 0 -1.104 -4.765 -5.347
11 HC6 QUA 0 HC6 QUA 0 -6.147 -3.525 -3.221
12 H ILE 1 H ILE 1 -4.290 -4.687 -0.649
13 HA ILE 1 HA ILE 1 -6.017 -3.709 1.249
14 HB ILE 1 HB ILE 1 -6.732 -5.988 2.143
15 HG12 ILE 1 HG12 ILE 1 -6.452 -6.806 -0.754
16 HG13 ILE 1 HG13 ILE 1 -5.279 -7.246 0.481
17 HG21 ILE 1 HG21 ILE 1 -8.276 -4.315 1.217
18 HG22 ILE 1 HG22 ILE 1 -8.802 -5.963 0.871
19 HG23 ILE 1 HG23 ILE 1 -8.036 -4.998 -0.392
20 HD11 ILE 1 HD11 ILE 1 -8.174 -8.043 0.363
21 HD12 ILE 1 HD12 ILE 1 -7.102 -8.378 1.723
22 HD13 ILE 1 HD13 ILE 1 -6.765 -9.079 0.139
23 H ALA 2 H ALA 2 -3.584 -5.991 0.205
24 HA ALA 2 HA ALA 2 -1.970 -5.321 2.530
25 HB1 ALA 2 HB1 ALA 2 -1.468 -7.662 3.056
26 HB2 ALA 2 HB2 ALA 2 -2.646 -8.183 1.850
27 HB3 ALA 2 HB3 ALA 2 -3.179 -7.298 3.281
28 H DHA 3 H DHA 3 -0.173 -4.663 1.690
29 HB1 DHA 3 HB1 DHA 3 0.720 -6.671 -1.294
30 HB2 DHA 3 HB2 DHA 3 2.286 -5.687 -1.551
31 H ALA 4 H ALA 4 3.314 -4.371 -0.959
32 HA ALA 4 HA ALA 4 3.545 -2.175 0.998
33 HB1 ALA 4 HB1 ALA 4 5.957 -2.445 0.964
34 HB2 ALA 4 HB2 ALA 4 5.813 -3.768 -0.192
35 HB3 ALA 4 HB3 ALA 4 5.182 -3.954 1.445
36 H SER 5 H SER 5 3.778 -0.187 0.182
37 HB2 SER 5 HB2 SER 5 5.739 -0.354 -2.972
38 HB3 SER 5 HB3 SER 5 5.756 1.408 -3.039
39 HB BB9 6 HB BB9 6 1.521 -0.430 -5.799
40 H THR 7 H THR 7 -0.001 2.052 -2.311
41 HA THR 7 HA THR 7 -2.366 2.298 -4.049
42 HB THR 7 HB THR 7 -2.951 0.651 -2.389
43 HG1 THR 7 HG1 THR 7 -4.782 1.647 -1.678
44 HG21 THR 7 HG21 THR 7 -2.216 2.676 -0.273
45 HG22 THR 7 HG22 THR 7 -1.220 1.291 -0.719
46 HG23 THR 7 HG23 THR 7 -2.817 1.038 -0.014
47 H DBU 8 H1 DBU 8 -3.844 4.045 -3.244
48 HB DBU 8 HB1 DBU 8 -3.170 7.976 -3.379
49 HG1 DBU 8 HG1 DBU 8 -1.462 6.103 -4.889
50 HG2 DBU 8 HG2 DBU 8 -2.251 7.531 -5.560
51 HG3 DBU 8 HG3 DBU 8 -3.093 5.982 -5.548
52 HB BB9 9 HB2 BB9 9 -5.063 8.254 1.285
53 H TS9 10 HN1 TS9 10 -4.594 3.751 0.855
54 HA TS9 10 HA TS9 10 -6.051 3.704 3.369
55 HG3 TS9 10 HG3 TS9 10 -3.995 1.723 1.532
56 HG21 TS9 10 HG21 TS9 10 -6.629 0.050 2.988
57 HG22 TS9 10 HG22 TS9 10 -6.778 1.424 4.082
58 HG23 TS9 10 HG23 TS9 10 -5.219 0.630 3.868
59 HG1 TS9 10 HG1 TS9 10 -6.886 2.972 0.717
60 HD2 TS9 10 HD2 TS9 10 -8.564 3.363 1.968
61 HD11 TS9 10 HD11 TS9 10 -8.596 1.281 0.160
62 HD12 TS9 10 HD12 TS9 10 -7.797 0.148 1.249
63 HD13 TS9 10 HD13 TS9 10 -6.955 0.739 -0.182
64 HB BB9 11 HB BB9 11 -1.961 3.042 6.493
65 H THR 12 H THR 12 -1.120 1.546 2.276
66 HA THR 12 HA THR 12 1.547 1.107 3.447
67 HB THR 12 HB THR 12 1.776 -0.940 2.043
68 HG21 THR 12 HG21 THR 12 0.360 -2.376 3.426
69 HG22 THR 12 HG22 THR 12 -0.570 -0.971 3.949
70 HG23 THR 12 HG23 THR 12 1.127 -1.125 4.405
71 HB BB9 13 HB BB9 13 1.837 3.901 -1.267
72 HC BB9 13 HC BB9 13 4.152 2.755 -1.775
73 HB2 MH6 14 HB2 MH6 14 6.751 -0.419 -0.890
74 HB3 MH6 14 HB3 MH6 14 7.591 0.889 -1.710
75 HB BB9 15 HB BB9 15 8.923 2.889 3.710
76 H DHA 16 HN DHA 16 10.297 -0.022 0.558
77 HB1 DHA 16 HB1 DHA 16 13.126 0.377 2.907
78 HB2 DHA 16 HB2 DHA 16 14.150 -0.878 1.987
79 HN1 NH2 17 HT1 DHA 16 13.491 -2.790 -0.804
80 HN2 NH2 17 HT2 DHA 16 14.198 -2.051 0.558
Start of MODEL 9
1 HC3 QUA 0 HC3 QUA 0 0.300 -1.963 -2.361
2 HC8 QUA 0 HC8 QUA 0 -4.565 -2.188 0.701
3 H16 QUA 0 H16 QUA 0 -4.588 -0.056 -0.857
4 HC71 QUA 0 HC71 QUA 0 -6.591 -2.784 -0.772
5 H13 QUA 0 H13 QUA 0 -2.283 -2.366 -4.901
6 H15 QUA 0 H15 QUA 0 0.439 -2.873 -4.630
7 HC5 QUA 0 HC5 QUA 0 -4.174 -2.755 -4.168
8 H141 QUA 0 H141 QUA 0 -0.712 -4.663 -3.736
9 H142 QUA 0 H142 QUA 0 -1.238 -4.533 -5.415
10 H143 QUA 0 H143 QUA 0 -2.432 -4.663 -4.123
11 HC6 QUA 0 HC6 QUA 0 -6.219 -3.306 -3.159
12 H ILE 1 H ILE 1 -4.309 -4.581 -0.636
13 HA ILE 1 HA ILE 1 -6.021 -3.695 1.292
14 HB ILE 1 HB ILE 1 -6.870 -5.986 2.025
15 HG12 ILE 1 HG12 ILE 1 -6.517 -6.595 -0.921
16 HG13 ILE 1 HG13 ILE 1 -5.497 -7.255 0.353
17 HG21 ILE 1 HG21 ILE 1 -8.289 -4.151 1.186
18 HG22 ILE 1 HG22 ILE 1 -8.924 -5.741 0.767
19 HG23 ILE 1 HG23 ILE 1 -8.095 -4.774 -0.451
20 HD11 ILE 1 HD11 ILE 1 -7.136 -8.880 -0.293
21 HD12 ILE 1 HD12 ILE 1 -8.443 -7.730 -0.022
22 HD13 ILE 1 HD13 ILE 1 -7.492 -8.319 1.341
23 H ALA 2 H ALA 2 -3.495 -5.649 0.066
24 HA ALA 2 HA ALA 2 -1.977 -5.360 2.482
25 HB1 ALA 2 HB1 ALA 2 -1.599 -7.746 2.884
26 HB2 ALA 2 HB2 ALA 2 -2.771 -8.143 1.626
27 HB3 ALA 2 HB3 ALA 2 -3.296 -7.316 3.093
28 H DHA 3 H DHA 3 -0.171 -4.687 1.652
29 HB1 DHA 3 HB1 DHA 3 0.733 -6.674 -1.341
30 HB2 DHA 3 HB2 DHA 3 2.312 -5.706 -1.575
31 H ALA 4 H ALA 4 3.361 -4.422 -0.947
32 HA ALA 4 HA ALA 4 3.573 -2.215 1.001
33 HB1 ALA 4 HB1 ALA 4 5.228 -3.945 1.469
34 HB2 ALA 4 HB2 ALA 4 6.006 -2.466 0.905
35 HB3 ALA 4 HB3 ALA 4 5.822 -3.838 -0.188
36 H SER 5 H SER 5 3.787 -0.223 0.187
37 HB2 SER 5 HB2 SER 5 5.771 -0.368 -2.944
38 HB3 SER 5 HB3 SER 5 5.762 1.393 -3.028
39 HB BB9 6 HB BB9 6 1.587 -0.456 -5.834
40 H THR 7 H THR 7 -0.010 1.983 -2.349
41 HA THR 7 HA THR 7 -2.352 2.215 -4.121
42 HB THR 7 HB THR 7 -2.941 0.569 -2.454
43 HG1 THR 7 HG1 THR 7 -4.532 2.169 -3.002
44 HG21 THR 7 HG21 THR 7 -2.309 2.620 -0.332
45 HG22 THR 7 HG22 THR 7 -1.239 1.288 -0.766
46 HG23 THR 7 HG23 THR 7 -2.834 0.955 -0.091
47 H DBU 8 H1 DBU 8 -3.864 3.946 -3.281
48 HB DBU 8 HB1 DBU 8 -3.222 7.877 -3.488
49 HG1 DBU 8 HG1 DBU 8 -3.195 5.853 -5.627
50 HG2 DBU 8 HG2 DBU 8 -1.548 5.971 -5.006
51 HG3 DBU 8 HG3 DBU 8 -2.340 7.396 -5.678
52 HB BB9 9 HB2 BB9 9 -4.988 8.214 1.230
53 H TS9 10 HN1 TS9 10 -4.515 3.704 0.848
54 HA TS9 10 HA TS9 10 -6.005 3.683 3.345
55 HG3 TS9 10 HG3 TS9 10 -4.234 0.685 1.818
56 HG21 TS9 10 HG21 TS9 10 -6.582 1.366 4.130
57 HG22 TS9 10 HG22 TS9 10 -5.083 0.518 3.748
58 HG23 TS9 10 HG23 TS9 10 -6.592 0.032 2.980
59 HG1 TS9 10 HG1 TS9 10 -6.941 3.015 0.837
60 HD2 TS9 10 HD2 TS9 10 -8.669 3.120 2.110
61 HD11 TS9 10 HD11 TS9 10 -7.589 0.087 1.105
62 HD12 TS9 10 HD12 TS9 10 -6.960 0.933 -0.309
63 HD13 TS9 10 HD13 TS9 10 -8.606 1.241 0.243
64 HB BB9 11 HB BB9 11 -1.962 2.987 6.526
65 H THR 12 H THR 12 -1.093 1.500 2.318
66 HA THR 12 HA THR 12 1.581 1.086 3.478
67 HB THR 12 HB THR 12 1.803 -0.986 2.103
68 HG21 THR 12 HG21 THR 12 -0.535 -1.004 4.021
69 HG22 THR 12 HG22 THR 12 1.163 -1.132 4.478
70 HG23 THR 12 HG23 THR 12 0.410 -2.406 3.520
71 HB BB9 13 HB BB9 13 1.752 3.777 -1.309
72 HC BB9 13 HC BB9 13 4.120 2.725 -1.768
73 HB2 MH6 14 HB2 MH6 14 6.773 -0.398 -0.856
74 HB3 MH6 14 HB3 MH6 14 7.596 0.917 -1.682
75 HB BB9 15 HB BB9 15 8.864 2.970 3.733
76 H DHA 16 HN DHA 16 10.333 0.107 0.577
77 HB1 DHA 16 HB1 DHA 16 13.178 0.694 2.865
78 HB2 DHA 16 HB2 DHA 16 14.241 -0.545 1.970
79 HN1 NH2 17 HT1 DHA 16 13.623 -2.584 -0.739
80 HN2 NH2 17 HT2 DHA 16 14.319 -1.764 0.581
Start of MODEL 10
1 HC3 QUA 0 HC3 QUA 0 0.320 -2.001 -2.420
2 HC8 QUA 0 HC8 QUA 0 -4.573 -2.142 0.600
3 H16 QUA 0 H16 QUA 0 -6.126 -0.725 -0.917
4 HC71 QUA 0 HC71 QUA 0 -6.591 -2.745 -0.884
5 H13 QUA 0 H13 QUA 0 -2.255 -2.453 -4.973
6 H15 QUA 0 H15 QUA 0 -0.389 -1.648 -5.509
7 HC5 QUA 0 HC5 QUA 0 -4.140 -2.794 -4.254
8 H141 QUA 0 H141 QUA 0 -0.612 -4.697 -3.806
9 H142 QUA 0 H142 QUA 0 -1.251 -4.618 -5.448
10 H143 QUA 0 H143 QUA 0 -2.353 -4.736 -4.076
11 HC6 QUA 0 HC6 QUA 0 -6.199 -3.310 -3.259
12 H ILE 1 H ILE 1 -4.323 -4.553 -0.690
13 HA ILE 1 HA ILE 1 -6.084 -3.638 1.185
14 HB ILE 1 HB ILE 1 -6.927 -5.915 1.950
15 HG12 ILE 1 HG12 ILE 1 -6.467 -6.614 -0.961
16 HG13 ILE 1 HG13 ILE 1 -5.483 -7.218 0.367
17 HG21 ILE 1 HG21 ILE 1 -8.339 -4.124 0.996
18 HG22 ILE 1 HG22 ILE 1 -8.944 -5.741 0.638
19 HG23 ILE 1 HG23 ILE 1 -8.096 -4.823 -0.605
20 HD11 ILE 1 HD11 ILE 1 -7.048 -8.904 -0.232
21 HD12 ILE 1 HD12 ILE 1 -8.393 -7.768 -0.145
22 HD13 ILE 1 HD13 ILE 1 -7.542 -8.242 1.326
23 H ALA 2 H ALA 2 -3.563 -5.701 0.062
24 HA ALA 2 HA ALA 2 -2.051 -5.257 2.472
25 HB1 ALA 2 HB1 ALA 2 -2.779 -8.089 1.720
26 HB2 ALA 2 HB2 ALA 2 -3.361 -7.213 3.136
27 HB3 ALA 2 HB3 ALA 2 -1.650 -7.612 2.988
28 H DHA 3 H DHA 3 -0.201 -4.654 1.692
29 HB1 DHA 3 HB1 DHA 3 0.726 -6.685 -1.266
30 HB2 DHA 3 HB2 DHA 3 2.310 -5.724 -1.495
31 H ALA 4 H ALA 4 3.344 -4.416 -0.888
32 HA ALA 4 HA ALA 4 3.543 -2.193 1.042
33 HB1 ALA 4 HB1 ALA 4 5.186 -3.956 1.513
34 HB2 ALA 4 HB2 ALA 4 5.959 -2.449 1.020
35 HB3 ALA 4 HB3 ALA 4 5.823 -3.786 -0.122
36 H SER 5 H SER 5 3.825 -0.203 0.225
37 HB2 SER 5 HB2 SER 5 5.761 -0.398 -2.928
38 HB3 SER 5 HB3 SER 5 5.762 1.361 -3.032
39 HB BB9 6 HB BB9 6 1.551 -0.501 -5.769
40 H THR 7 H THR 7 -0.012 1.932 -2.265
41 HA THR 7 HA THR 7 -2.403 2.089 -3.983
42 HB THR 7 HB THR 7 -2.926 0.533 -2.219
43 HG1 THR 7 HG1 THR 7 -4.087 3.016 -1.465
44 HG21 THR 7 HG21 THR 7 -2.169 2.685 -0.240
45 HG22 THR 7 HG22 THR 7 -1.173 1.283 -0.624
46 HG23 THR 7 HG23 THR 7 -2.752 1.063 0.129
47 H DBU 8 H1 DBU 8 -3.899 3.844 -3.197
48 HB DBU 8 HB1 DBU 8 -3.329 7.776 -3.540
49 HG1 DBU 8 HG1 DBU 8 -3.270 5.648 -5.597
50 HG2 DBU 8 HG2 DBU 8 -1.620 5.914 -5.038
51 HG3 DBU 8 HG3 DBU 8 -2.533 7.243 -5.749
52 HB BB9 9 HB2 BB9 9 -4.999 8.204 1.208
53 H TS9 10 HN1 TS9 10 -4.531 3.689 0.898
54 HA TS9 10 HA TS9 10 -6.000 3.735 3.410
55 HG3 TS9 10 HG3 TS9 10 -4.363 1.826 1.041
56 HG21 TS9 10 HG21 TS9 10 -6.980 1.548 4.075
57 HG22 TS9 10 HG22 TS9 10 -5.426 0.715 4.040
58 HG23 TS9 10 HG23 TS9 10 -6.770 0.116 3.070
59 HG1 TS9 10 HG1 TS9 10 -6.741 2.893 0.609
60 HD2 TS9 10 HD2 TS9 10 -8.560 2.309 2.689
61 HD11 TS9 10 HD11 TS9 10 -8.511 1.412 0.040
62 HD12 TS9 10 HD12 TS9 10 -8.282 0.469 1.512
63 HD13 TS9 10 HD13 TS9 10 -7.062 0.429 0.240
64 HB BB9 11 HB BB9 11 -1.961 2.877 6.548
65 H THR 12 H THR 12 -1.093 1.524 2.291
66 HA THR 12 HA THR 12 1.565 1.051 3.466
67 HB THR 12 HB THR 12 1.789 -0.986 2.041
68 HG21 THR 12 HG21 THR 12 1.138 -1.194 4.404
69 HG22 THR 12 HG22 THR 12 0.366 -2.431 3.410
70 HG23 THR 12 HG23 THR 12 -0.558 -1.028 3.948
71 HB BB9 13 HB BB9 13 1.863 3.899 -1.212
72 HC BB9 13 HC BB9 13 4.135 2.719 -1.781
73 HB2 MH6 14 HB2 MH6 14 6.774 -0.410 -0.844
74 HB3 MH6 14 HB3 MH6 14 7.608 0.878 -1.701
75 HB BB9 15 HB BB9 15 8.972 3.044 3.636
76 H DHA 16 HN DHA 16 10.381 0.099 0.548
77 HB1 DHA 16 HB1 DHA 16 13.157 0.602 2.938
78 HB2 DHA 16 HB2 DHA 16 14.218 -0.638 2.052
79 HN1 NH2 17 HT1 DHA 16 13.741 -2.586 -0.650
80 HN2 NH2 17 HT2 DHA 16 14.341 -1.776 0.729
Start of MODEL 11
1 HC3 QUA 0 HC3 QUA 0 0.274 -1.974 -2.402
2 HC8 QUA 0 HC8 QUA 0 -4.562 -2.301 0.695
3 H16 QUA 0 H16 QUA 0 -6.221 -0.892 -0.515
4 HC71 QUA 0 HC71 QUA 0 -6.596 -2.914 -0.775
5 H13 QUA 0 H13 QUA 0 -2.318 -2.495 -4.918
6 H15 QUA 0 H15 QUA 0 0.256 -2.916 -5.164
7 HC5 QUA 0 HC5 QUA 0 -4.182 -2.916 -4.169
8 H141 QUA 0 H141 QUA 0 -2.345 -4.786 -4.084
9 H142 QUA 0 H142 QUA 0 -0.616 -4.693 -3.747
10 H143 QUA 0 H143 QUA 0 -1.194 -4.618 -5.412
11 HC6 QUA 0 HC6 QUA 0 -6.212 -3.490 -3.150
12 H ILE 1 H ILE 1 -4.318 -4.719 -0.640
13 HA ILE 1 HA ILE 1 -6.025 -3.785 1.304
14 HB ILE 1 HB ILE 1 -6.748 -6.040 2.180
15 HG12 ILE 1 HG12 ILE 1 -6.371 -6.939 -0.682
16 HG13 ILE 1 HG13 ILE 1 -5.228 -7.326 0.600
17 HG21 ILE 1 HG21 ILE 1 -7.998 -5.178 -0.425
18 HG22 ILE 1 HG22 ILE 1 -8.273 -4.406 1.137
19 HG23 ILE 1 HG23 ILE 1 -8.782 -6.075 0.876
20 HD11 ILE 1 HD11 ILE 1 -7.067 -8.450 1.822
21 HD12 ILE 1 HD12 ILE 1 -6.680 -9.189 0.268
22 HD13 ILE 1 HD13 ILE 1 -8.109 -8.168 0.427
23 H ALA 2 H ALA 2 -3.565 -5.998 0.180
24 HA ALA 2 HA ALA 2 -1.951 -5.405 2.524
25 HB1 ALA 2 HB1 ALA 2 -3.204 -7.426 3.159
26 HB2 ALA 2 HB2 ALA 2 -1.472 -7.729 3.030
27 HB3 ALA 2 HB3 ALA 2 -2.557 -8.256 1.743
28 H DHA 3 H DHA 3 -0.153 -4.716 1.699
29 HB1 DHA 3 HB1 DHA 3 0.753 -6.665 -1.318
30 HB2 DHA 3 HB2 DHA 3 2.308 -5.663 -1.565
31 H ALA 4 H ALA 4 3.329 -4.362 -0.949
32 HA ALA 4 HA ALA 4 3.527 -2.158 1.000
33 HB1 ALA 4 HB1 ALA 4 5.947 -2.401 0.970
34 HB2 ALA 4 HB2 ALA 4 5.812 -3.748 -0.161
35 HB3 ALA 4 HB3 ALA 4 5.179 -3.906 1.477
36 H SER 5 H SER 5 3.819 -0.169 0.189
37 HB2 SER 5 HB2 SER 5 5.750 -0.346 -2.969
38 HB3 SER 5 HB3 SER 5 5.756 1.416 -3.047
39 HB BB9 6 HB BB9 6 1.542 -0.451 -5.809
40 H THR 7 H THR 7 0.000 2.010 -2.319
41 HA THR 7 HA THR 7 -2.331 2.317 -4.087
42 HB THR 7 HB THR 7 -2.996 0.658 -2.472
43 HG1 THR 7 HG1 THR 7 -4.097 3.084 -1.502
44 HG21 THR 7 HG21 THR 7 -1.259 1.254 -0.764
45 HG22 THR 7 HG22 THR 7 -2.864 0.955 -0.099
46 HG23 THR 7 HG23 THR 7 -2.279 2.609 -0.283
47 H DBU 8 H1 DBU 8 -3.775 4.092 -3.287
48 HB DBU 8 HB1 DBU 8 -2.980 7.998 -3.340
49 HG1 DBU 8 HG1 DBU 8 -1.317 6.090 -4.861
50 HG2 DBU 8 HG2 DBU 8 -2.051 7.552 -5.517
51 HG3 DBU 8 HG3 DBU 8 -2.945 6.034 -5.538
52 HB BB9 9 HB2 BB9 9 -4.909 8.242 1.319
53 H TS9 10 HN1 TS9 10 -4.577 3.734 0.799
54 HA TS9 10 HA TS9 10 -6.059 3.670 3.294
55 HG3 TS9 10 HG3 TS9 10 -3.954 1.336 1.746
56 HG21 TS9 10 HG21 TS9 10 -6.648 0.030 2.889
57 HG22 TS9 10 HG22 TS9 10 -6.745 1.387 4.010
58 HG23 TS9 10 HG23 TS9 10 -5.209 0.560 3.754
59 HG1 TS9 10 HG1 TS9 10 -6.882 2.981 0.667
60 HD2 TS9 10 HD2 TS9 10 -8.398 3.405 2.061
61 HD11 TS9 10 HD11 TS9 10 -6.933 0.881 -0.413
62 HD12 TS9 10 HD12 TS9 10 -8.584 1.200 0.113
63 HD13 TS9 10 HD13 TS9 10 -7.574 0.074 1.017
64 HB BB9 11 HB BB9 11 -2.030 2.962 6.486
65 H THR 12 H THR 12 -1.120 1.539 2.261
66 HA THR 12 HA THR 12 1.541 1.111 3.446
67 HB THR 12 HB THR 12 1.777 -0.944 2.044
68 HG21 THR 12 HG21 THR 12 -0.557 -0.991 3.965
69 HG22 THR 12 HG22 THR 12 1.143 -1.099 4.423
70 HG23 THR 12 HG23 THR 12 0.406 -2.379 3.461
71 HB BB9 13 HB BB9 13 1.805 3.879 -1.288
72 HC BB9 13 HC BB9 13 4.137 2.760 -1.788
73 HB2 MH6 14 HB2 MH6 14 6.762 -0.392 -0.887
74 HB3 MH6 14 HB3 MH6 14 7.593 0.921 -1.711
75 HB BB9 15 HB BB9 15 8.890 2.917 3.719
76 H DHA 16 HN DHA 16 10.340 0.070 0.561
77 HB1 DHA 16 HB1 DHA 16 13.055 0.436 3.045
78 HB2 DHA 16 HB2 DHA 16 14.144 -0.745 2.112
79 HN1 NH2 17 HT1 DHA 16 13.744 -2.509 -0.731
80 HN2 NH2 17 HT2 DHA 16 14.307 -1.791 0.713
Start of MODEL 12
1 HC3 QUA 0 HC3 QUA 0 0.300 -1.995 -2.423
2 HC8 QUA 0 HC8 QUA 0 -4.575 -2.154 0.621
3 H16 QUA 0 H16 QUA 0 -4.681 0.007 -0.180
4 HC71 QUA 0 HC71 QUA 0 -6.596 -2.782 -0.843
5 H13 QUA 0 H13 QUA 0 -2.286 -2.455 -4.963
6 H15 QUA 0 H15 QUA 0 0.180 -2.896 -5.366
7 HC5 QUA 0 HC5 QUA 0 -4.171 -2.803 -4.235
8 H141 QUA 0 H141 QUA 0 -2.404 -4.738 -4.158
9 H142 QUA 0 H142 QUA 0 -0.693 -4.703 -3.735
10 H143 QUA 0 H143 QUA 0 -1.183 -4.615 -5.425
11 HC6 QUA 0 HC6 QUA 0 -6.220 -3.334 -3.225
12 H ILE 1 H ILE 1 -4.310 -4.575 -0.692
13 HA ILE 1 HA ILE 1 -6.062 -3.678 1.223
14 HB ILE 1 HB ILE 1 -6.718 -6.043 2.018
15 HG12 ILE 1 HG12 ILE 1 -6.521 -6.601 -0.950
16 HG13 ILE 1 HG13 ILE 1 -5.341 -7.171 0.224
17 HG21 ILE 1 HG21 ILE 1 -8.132 -4.881 -0.378
18 HG22 ILE 1 HG22 ILE 1 -8.275 -4.278 1.272
19 HG23 ILE 1 HG23 ILE 1 -8.841 -5.900 0.875
20 HD11 ILE 1 HD11 ILE 1 -7.152 -8.403 1.373
21 HD12 ILE 1 HD12 ILE 1 -6.875 -8.937 -0.285
22 HD13 ILE 1 HD13 ILE 1 -8.256 -7.905 0.090
23 H ALA 2 H ALA 2 -3.607 -5.936 0.145
24 HA ALA 2 HA ALA 2 -2.007 -5.284 2.482
25 HB1 ALA 2 HB1 ALA 2 -2.633 -8.155 1.800
26 HB2 ALA 2 HB2 ALA 2 -3.264 -7.271 3.190
27 HB3 ALA 2 HB3 ALA 2 -1.535 -7.595 3.061
28 H DHA 3 H DHA 3 -0.170 -4.679 1.693
29 HB1 DHA 3 HB1 DHA 3 0.719 -6.675 -1.301
30 HB2 DHA 3 HB2 DHA 3 2.297 -5.708 -1.541
31 H ALA 4 H ALA 4 3.338 -4.407 -0.934
32 HA ALA 4 HA ALA 4 3.562 -2.206 1.020
33 HB1 ALA 4 HB1 ALA 4 5.979 -2.480 0.982
34 HB2 ALA 4 HB2 ALA 4 5.825 -3.818 -0.156
35 HB3 ALA 4 HB3 ALA 4 5.192 -3.978 1.483
36 H SER 5 H SER 5 3.825 -0.216 0.208
37 HB2 SER 5 HB2 SER 5 5.770 -0.375 -2.944
38 HB3 SER 5 HB3 SER 5 5.761 1.385 -3.032
39 HB BB9 6 HB BB9 6 1.558 -0.474 -5.790
40 H THR 7 H THR 7 -0.012 1.936 -2.276
41 HA THR 7 HA THR 7 -2.372 2.175 -4.026
42 HB THR 7 HB THR 7 -2.957 0.551 -2.337
43 HG1 THR 7 HG1 THR 7 -4.819 1.529 -2.210
44 HG21 THR 7 HG21 THR 7 -2.823 0.962 0.024
45 HG22 THR 7 HG22 THR 7 -2.267 2.613 -0.242
46 HG23 THR 7 HG23 THR 7 -1.230 1.253 -0.671
47 H DBU 8 H1 DBU 8 -3.839 3.940 -3.252
48 HB DBU 8 HB1 DBU 8 -3.130 7.860 -3.440
49 HG1 DBU 8 HG1 DBU 8 -2.206 7.369 -5.609
50 HG2 DBU 8 HG2 DBU 8 -3.054 5.824 -5.574
51 HG3 DBU 8 HG3 DBU 8 -1.427 5.951 -4.909
52 HB BB9 9 HB2 BB9 9 -5.066 8.219 1.202
53 H TS9 10 HN1 TS9 10 -4.527 3.710 0.891
54 HA TS9 10 HA TS9 10 -5.995 3.739 3.407
55 HG3 TS9 10 HG3 TS9 10 -4.810 1.604 0.662
56 HG21 TS9 10 HG21 TS9 10 -6.683 0.095 3.095
57 HG22 TS9 10 HG22 TS9 10 -6.920 1.525 4.098
58 HG23 TS9 10 HG23 TS9 10 -5.345 0.733 4.046
59 HG1 TS9 10 HG1 TS9 10 -6.749 2.857 0.616
60 HD2 TS9 10 HD2 TS9 10 -8.833 2.475 2.239
61 HD11 TS9 10 HD11 TS9 10 -7.058 0.402 0.265
62 HD12 TS9 10 HD12 TS9 10 -8.535 1.353 0.123
63 HD13 TS9 10 HD13 TS9 10 -8.224 0.417 1.585
64 HB BB9 11 HB BB9 11 -1.919 3.004 6.522
65 H THR 12 H THR 12 -1.103 1.497 2.307
66 HA THR 12 HA THR 12 1.568 1.038 3.463
67 HB THR 12 HB THR 12 1.772 -1.005 2.050
68 HG21 THR 12 HG21 THR 12 -0.577 -1.019 3.953
69 HG22 THR 12 HG22 THR 12 1.116 -1.213 4.406
70 HG23 THR 12 HG23 THR 12 0.324 -2.436 3.413
71 HB BB9 13 HB BB9 13 1.823 3.852 -1.243
72 HC BB9 13 HC BB9 13 4.133 2.722 -1.770
73 HB2 MH6 14 HB2 MH6 14 6.785 -0.401 -0.861
74 HB3 MH6 14 HB3 MH6 14 7.607 0.909 -1.701
75 HB BB9 15 HB BB9 15 8.901 2.997 3.699
76 H DHA 16 HN DHA 16 10.388 0.174 0.516
77 HB1 DHA 16 HB1 DHA 16 13.055 0.379 3.067
78 HB2 DHA 16 HB2 DHA 16 14.184 -0.718 2.072
79 HN1 NH2 17 HT1 DHA 16 13.806 -2.240 -0.994
80 HN2 NH2 17 HT2 DHA 16 14.379 -1.683 0.510
Start of MODEL 13
1 HC3 QUA 0 HC3 QUA 0 0.212 -1.878 -2.468
2 HC8 QUA 0 HC8 QUA 0 -4.551 -2.345 0.722
3 H16 QUA 0 H16 QUA 0 -6.098 -0.870 -0.915
4 HC71 QUA 0 HC71 QUA 0 -6.612 -2.925 -0.721
5 H13 QUA 0 H13 QUA 0 -2.436 -2.352 -4.940
6 H15 QUA 0 H15 QUA 0 -0.619 -1.517 -5.578
7 HC5 QUA 0 HC5 QUA 0 -4.274 -2.807 -4.166
8 H141 QUA 0 H141 QUA 0 -2.409 -4.666 -4.162
9 H142 QUA 0 H142 QUA 0 -0.670 -4.560 -3.889
10 H143 QUA 0 H143 QUA 0 -1.315 -4.444 -5.528
11 HC6 QUA 0 HC6 QUA 0 -6.276 -3.428 -3.121
12 H ILE 1 H ILE 1 -4.307 -4.689 -0.625
13 HA ILE 1 HA ILE 1 -6.096 -3.881 1.287
14 HB ILE 1 HB ILE 1 -6.788 -6.237 2.004
15 HG12 ILE 1 HG12 ILE 1 -6.497 -6.837 -0.942
16 HG13 ILE 1 HG13 ILE 1 -5.284 -7.315 0.241
17 HG21 ILE 1 HG21 ILE 1 -8.339 -4.515 1.190
18 HG22 ILE 1 HG22 ILE 1 -8.841 -6.137 0.714
19 HG23 ILE 1 HG23 ILE 1 -8.073 -5.070 -0.462
20 HD11 ILE 1 HD11 ILE 1 -6.976 -8.638 1.419
21 HD12 ILE 1 HD12 ILE 1 -6.762 -9.157 -0.254
22 HD13 ILE 1 HD13 ILE 1 -8.163 -8.185 0.196
23 H ALA 2 H ALA 2 -3.546 -5.943 0.133
24 HA ALA 2 HA ALA 2 -2.001 -5.426 2.522
25 HB1 ALA 2 HB1 ALA 2 -3.238 -7.435 3.172
26 HB2 ALA 2 HB2 ALA 2 -1.515 -7.770 3.001
27 HB3 ALA 2 HB3 ALA 2 -2.640 -8.270 1.738
28 H DHA 3 H DHA 3 -0.200 -4.728 1.702
29 HB1 DHA 3 HB1 DHA 3 0.650 -6.587 -1.386
30 HB2 DHA 3 HB2 DHA 3 2.212 -5.591 -1.620
31 H ALA 4 H ALA 4 3.257 -4.322 -0.970
32 HA ALA 4 HA ALA 4 3.469 -2.155 1.017
33 HB1 ALA 4 HB1 ALA 4 5.063 -3.935 1.559
34 HB2 ALA 4 HB2 ALA 4 5.887 -2.456 1.062
35 HB3 ALA 4 HB3 ALA 4 5.751 -3.809 -0.060
36 H SER 5 H SER 5 3.783 -0.176 0.199
37 HB2 SER 5 HB2 SER 5 5.792 -0.394 -2.919
38 HB3 SER 5 HB3 SER 5 5.818 1.367 -3.010
39 HB BB9 6 HB BB9 6 1.621 -0.452 -5.826
40 H THR 7 H THR 7 0.027 1.980 -2.332
41 HA THR 7 HA THR 7 -2.318 2.220 -4.101
42 HB THR 7 HB THR 7 -2.910 0.608 -2.403
43 HG1 THR 7 HG1 THR 7 -4.511 2.175 -2.950
44 HG21 THR 7 HG21 THR 7 -1.189 1.337 -0.737
45 HG22 THR 7 HG22 THR 7 -2.782 1.030 -0.048
46 HG23 THR 7 HG23 THR 7 -2.243 2.687 -0.319
47 H DBU 8 H1 DBU 8 -3.820 3.967 -3.232
48 HB DBU 8 HB1 DBU 8 -3.148 7.904 -3.437
49 HG1 DBU 8 HG1 DBU 8 -1.434 6.034 -4.937
50 HG2 DBU 8 HG2 DBU 8 -2.245 7.442 -5.620
51 HG3 DBU 8 HG3 DBU 8 -3.067 5.881 -5.586
52 HB BB9 9 HB2 BB9 9 -5.033 8.207 1.228
53 H TS9 10 HN1 TS9 10 -4.550 3.702 0.839
54 HA TS9 10 HA TS9 10 -5.991 3.674 3.360
55 HG3 TS9 10 HG3 TS9 10 -4.093 1.914 1.196
56 HG21 TS9 10 HG21 TS9 10 -6.525 0.014 3.040
57 HG22 TS9 10 HG22 TS9 10 -6.542 1.370 4.167
58 HG23 TS9 10 HG23 TS9 10 -5.027 0.544 3.800
59 HG1 TS9 10 HG1 TS9 10 -6.924 2.949 0.836
60 HD2 TS9 10 HD2 TS9 10 -8.372 1.610 2.873
61 HD11 TS9 10 HD11 TS9 10 -7.525 0.021 1.185
62 HD12 TS9 10 HD12 TS9 10 -6.940 0.848 -0.258
63 HD13 TS9 10 HD13 TS9 10 -8.581 1.134 0.315
64 HB BB9 11 HB BB9 11 -1.873 3.114 6.468
65 H THR 12 H THR 12 -1.089 1.501 2.285
66 HA THR 12 HA THR 12 1.587 1.055 3.432
67 HB THR 12 HB THR 12 1.784 -0.980 1.990
68 HG21 THR 12 HG21 THR 12 0.349 -2.416 3.381
69 HG22 THR 12 HG22 THR 12 -0.499 -0.987 3.972
70 HG23 THR 12 HG23 THR 12 1.208 -1.220 4.352
71 HB BB9 13 HB BB9 13 1.853 3.887 -1.263
72 HC BB9 13 HC BB9 13 4.160 2.739 -1.795
73 HB2 MH6 14 HB2 MH6 14 6.741 -0.427 -0.797
74 HB3 MH6 14 HB3 MH6 14 7.631 0.833 -1.642
75 HB BB9 15 HB BB9 15 8.932 3.089 3.670
76 H DHA 16 HN DHA 16 10.287 -0.019 0.703
77 HB1 DHA 16 HB1 DHA 16 13.121 0.499 3.021
78 HB2 DHA 16 HB2 DHA 16 14.132 -0.822 2.183
79 HN1 NH2 17 HT1 DHA 16 13.454 -2.897 -0.485
80 HN2 NH2 17 HT2 DHA 16 14.167 -2.083 0.831
Start of MODEL 14
1 HC3 QUA 0 HC3 QUA 0 0.330 -1.963 -2.408
2 HC8 QUA 0 HC8 QUA 0 -4.558 -2.202 0.611
3 H16 QUA 0 H16 QUA 0 -4.606 -0.106 -1.038
4 HC71 QUA 0 HC71 QUA 0 -6.569 -2.824 -0.874
5 H13 QUA 0 H13 QUA 0 -2.235 -2.440 -4.965
6 H15 QUA 0 H15 QUA 0 0.075 -2.667 -5.580
7 HC5 QUA 0 HC5 QUA 0 -4.119 -2.824 -4.247
8 H141 QUA 0 H141 QUA 0 -1.150 -4.579 -5.450
9 H142 QUA 0 H142 QUA 0 -2.305 -4.732 -4.127
10 H143 QUA 0 H143 QUA 0 -0.577 -4.666 -3.785
11 HC6 QUA 0 HC6 QUA 0 -6.169 -3.379 -3.251
12 H ILE 1 H ILE 1 -4.274 -4.597 -0.675
13 HA ILE 1 HA ILE 1 -6.140 -3.742 1.165
14 HB ILE 1 HB ILE 1 -6.752 -6.102 1.952
15 HG12 ILE 1 HG12 ILE 1 -6.311 -6.751 -0.969
16 HG13 ILE 1 HG13 ILE 1 -5.184 -7.210 0.302
17 HG21 ILE 1 HG21 ILE 1 -8.781 -6.114 0.634
18 HG22 ILE 1 HG22 ILE 1 -8.030 -5.081 -0.580
19 HG23 ILE 1 HG23 ILE 1 -8.340 -4.455 1.039
20 HD11 ILE 1 HD11 ILE 1 -6.973 -8.521 1.370
21 HD12 ILE 1 HD12 ILE 1 -6.595 -9.072 -0.262
22 HD13 ILE 1 HD13 ILE 1 -8.042 -8.108 0.030
23 H ALA 2 H ALA 2 -3.549 -5.882 0.194
24 HA ALA 2 HA ALA 2 -2.023 -5.139 2.534
25 HB1 ALA 2 HB1 ALA 2 -1.562 -7.414 3.262
26 HB2 ALA 2 HB2 ALA 2 -2.648 -8.046 2.025
27 HB3 ALA 2 HB3 ALA 2 -3.291 -7.076 3.350
28 H DHA 3 H DHA 3 -0.202 -4.550 1.693
29 HB1 DHA 3 HB1 DHA 3 0.645 -6.645 -1.238
30 HB2 DHA 3 HB2 DHA 3 2.236 -5.709 -1.515
31 H ALA 4 H ALA 4 3.290 -4.395 -0.960
32 HA ALA 4 HA ALA 4 3.606 -2.210 0.998
33 HB1 ALA 4 HB1 ALA 4 5.804 -3.846 -0.266
34 HB2 ALA 4 HB2 ALA 4 5.221 -4.014 1.391
35 HB3 ALA 4 HB3 ALA 4 6.015 -2.523 0.883
36 H SER 5 H SER 5 3.777 -0.220 0.171
37 HB2 SER 5 HB2 SER 5 5.758 -0.366 -2.964
38 HB3 SER 5 HB3 SER 5 5.760 1.396 -3.033
39 HB BB9 6 HB BB9 6 1.578 -0.445 -5.850
40 H THR 7 H THR 7 -0.026 1.935 -2.327
41 HA THR 7 HA THR 7 -2.382 2.165 -4.083
42 HB THR 7 HB THR 7 -2.943 0.549 -2.375
43 HG1 THR 7 HG1 THR 7 -4.758 1.615 -1.544
44 HG21 THR 7 HG21 THR 7 -1.246 1.259 -0.707
45 HG22 THR 7 HG22 THR 7 -2.849 1.028 -0.011
46 HG23 THR 7 HG23 THR 7 -2.251 2.657 -0.325
47 H DBU 8 H1 DBU 8 -3.894 3.901 -3.189
48 HB DBU 8 HB1 DBU 8 -3.270 7.834 -3.466
49 HG1 DBU 8 HG1 DBU 8 -1.619 5.937 -5.010
50 HG2 DBU 8 HG2 DBU 8 -2.455 7.340 -5.677
51 HG3 DBU 8 HG3 DBU 8 -3.281 5.784 -5.583
52 HB BB9 9 HB2 BB9 9 -4.894 8.209 1.294
53 H TS9 10 HN1 TS9 10 -4.547 3.688 0.910
54 HA TS9 10 HA TS9 10 -6.006 3.731 3.425
55 HG3 TS9 10 HG3 TS9 10 -5.097 0.213 1.596
56 HG21 TS9 10 HG21 TS9 10 -5.604 0.842 4.166
57 HG22 TS9 10 HG22 TS9 10 -6.785 0.118 3.079
58 HG23 TS9 10 HG23 TS9 10 -7.181 1.597 3.952
59 HG1 TS9 10 HG1 TS9 10 -6.571 2.786 0.489
60 HD2 TS9 10 HD2 TS9 10 -8.811 2.768 1.834
61 HD11 TS9 10 HD11 TS9 10 -7.038 0.286 0.391
62 HD12 TS9 10 HD12 TS9 10 -8.339 1.361 -0.115
63 HD13 TS9 10 HD13 TS9 10 -8.388 0.608 1.479
64 HB BB9 11 HB BB9 11 -1.988 2.828 6.578
65 H THR 12 H THR 12 -1.096 1.573 2.296
66 HA THR 12 HA THR 12 1.565 1.084 3.452
67 HB THR 12 HB THR 12 1.774 -0.976 2.071
68 HG21 THR 12 HG21 THR 12 0.423 -2.402 3.478
69 HG22 THR 12 HG22 THR 12 -0.616 -1.047 3.918
70 HG23 THR 12 HG23 THR 12 1.064 -1.081 4.456
71 HB BB9 13 HB BB9 13 1.788 3.837 -1.294
72 HC BB9 13 HC BB9 13 4.117 2.728 -1.790
73 HB2 MH6 14 HB2 MH6 14 6.737 -0.416 -0.860
74 HB3 MH6 14 HB3 MH6 14 7.590 0.882 -1.686
75 HB BB9 15 HB BB9 15 8.854 2.981 3.713
76 H DHA 16 HN DHA 16 10.328 0.131 0.551
77 HB1 DHA 16 HB1 DHA 16 13.013 0.349 3.085
78 HB2 DHA 16 HB2 DHA 16 14.131 -0.760 2.090
79 HN1 NH2 17 HT1 DHA 16 13.717 -2.306 -0.964
80 HN2 NH2 17 HT2 DHA 16 14.307 -1.740 0.529
Start of MODEL 15
1 HC3 QUA 0 HC3 QUA 0 0.298 -1.980 -2.406
2 HC8 QUA 0 HC8 QUA 0 -4.548 -2.272 0.676
3 H16 QUA 0 H16 QUA 0 -6.184 -0.859 -0.639
4 HC71 QUA 0 HC71 QUA 0 -6.586 -2.865 -0.802
5 H13 QUA 0 H13 QUA 0 -2.294 -2.494 -4.927
6 H15 QUA 0 H15 QUA 0 0.362 -2.948 -4.973
7 HC5 QUA 0 HC5 QUA 0 -4.158 -2.898 -4.186
8 H141 QUA 0 H141 QUA 0 -1.196 -4.629 -5.410
9 H142 QUA 0 H142 QUA 0 -2.331 -4.780 -4.068
10 H143 QUA 0 H143 QUA 0 -0.598 -4.696 -3.752
11 HC6 QUA 0 HC6 QUA 0 -6.195 -3.456 -3.173
12 H ILE 1 H ILE 1 -4.327 -4.685 -0.626
13 HA ILE 1 HA ILE 1 -6.059 -3.732 1.275
14 HB ILE 1 HB ILE 1 -6.923 -5.907 2.126
15 HG12 ILE 1 HG12 ILE 1 -6.208 -6.934 -0.633
16 HG13 ILE 1 HG13 ILE 1 -5.361 -7.371 0.847
17 HG21 ILE 1 HG21 ILE 1 -7.960 -5.244 -0.622
18 HG22 ILE 1 HG22 ILE 1 -8.275 -4.269 0.812
19 HG23 ILE 1 HG23 ILE 1 -8.860 -5.930 0.731
20 HD11 ILE 1 HD11 ILE 1 -8.166 -8.059 0.040
21 HD12 ILE 1 HD12 ILE 1 -7.579 -8.240 1.693
22 HD13 ILE 1 HD13 ILE 1 -6.821 -9.147 0.384
23 H ALA 2 H ALA 2 -3.525 -5.788 0.146
24 HA ALA 2 HA ALA 2 -1.970 -5.284 2.521
25 HB1 ALA 2 HB1 ALA 2 -3.240 -7.252 3.224
26 HB2 ALA 2 HB2 ALA 2 -1.528 -7.630 3.044
27 HB3 ALA 2 HB3 ALA 2 -2.676 -8.130 1.804
28 H DHA 3 H DHA 3 -0.145 -4.655 1.689
29 HB1 DHA 3 HB1 DHA 3 0.706 -6.668 -1.304
30 HB2 DHA 3 HB2 DHA 3 2.281 -5.701 -1.571
31 H ALA 4 H ALA 4 3.326 -4.393 -0.988
32 HA ALA 4 HA ALA 4 3.604 -2.216 0.986
33 HB1 ALA 4 HB1 ALA 4 5.815 -3.847 -0.261
34 HB2 ALA 4 HB2 ALA 4 5.241 -3.979 1.401
35 HB3 ALA 4 HB3 ALA 4 6.028 -2.498 0.856
36 H SER 5 H SER 5 3.840 -0.215 0.192
37 HB2 SER 5 HB2 SER 5 5.767 -0.349 -2.966
38 HB3 SER 5 HB3 SER 5 5.764 1.413 -3.045
39 HB BB9 6 HB BB9 6 1.534 -0.395 -5.791
40 H THR 7 H THR 7 0.027 2.044 -2.267
41 HA THR 7 HA THR 7 -2.368 2.266 -3.965
42 HB THR 7 HB THR 7 -2.917 0.614 -2.302
43 HG1 THR 7 HG1 THR 7 -4.772 1.603 -2.191
44 HG21 THR 7 HG21 THR 7 -2.147 2.635 -0.195
45 HG22 THR 7 HG22 THR 7 -1.168 1.243 -0.656
46 HG23 THR 7 HG23 THR 7 -2.755 1.002 0.076
47 H DBU 8 H1 DBU 8 -3.772 4.046 -3.362
48 HB DBU 8 HB1 DBU 8 -3.104 7.962 -3.420
49 HG1 DBU 8 HG1 DBU 8 -1.351 6.084 -4.869
50 HG2 DBU 8 HG2 DBU 8 -2.123 7.505 -5.573
51 HG3 DBU 8 HG3 DBU 8 -2.962 5.953 -5.578
52 HB BB9 9 HB2 BB9 9 -5.192 8.234 1.170
53 H TS9 10 HN1 TS9 10 -4.530 3.747 0.820
54 HA TS9 10 HA TS9 10 -6.062 3.695 3.298
55 HG3 TS9 10 HG3 TS9 10 -4.024 1.152 1.837
56 HG21 TS9 10 HG21 TS9 10 -5.259 0.606 3.787
57 HG22 TS9 10 HG22 TS9 10 -6.668 0.051 2.885
58 HG23 TS9 10 HG23 TS9 10 -6.809 1.417 3.989
59 HG1 TS9 10 HG1 TS9 10 -6.893 3.030 0.683
60 HD2 TS9 10 HD2 TS9 10 -8.164 3.478 2.337
61 HD11 TS9 10 HD11 TS9 10 -8.565 1.274 0.043
62 HD12 TS9 10 HD12 TS9 10 -7.615 0.122 0.983
63 HD13 TS9 10 HD13 TS9 10 -6.898 0.924 -0.414
64 HB BB9 11 HB BB9 11 -2.033 2.957 6.482
65 H THR 12 H THR 12 -1.114 1.532 2.257
66 HA THR 12 HA THR 12 1.538 1.096 3.465
67 HB THR 12 HB THR 12 1.786 -0.953 2.051
68 HG21 THR 12 HG21 THR 12 -0.561 -1.012 3.958
69 HG22 THR 12 HG22 THR 12 1.137 -1.121 4.426
70 HG23 THR 12 HG23 THR 12 0.407 -2.397 3.451
71 HB BB9 13 HB BB9 13 1.867 3.897 -1.241
72 HC BB9 13 HC BB9 13 4.179 2.749 -1.746
73 HB2 MH6 14 HB2 MH6 14 6.821 -0.394 -0.913
74 HB3 MH6 14 HB3 MH6 14 7.612 0.949 -1.725
75 HB BB9 15 HB BB9 15 8.921 2.793 3.772
76 H DHA 16 HN DHA 16 10.386 0.125 0.454
77 HB1 DHA 16 HB1 DHA 16 13.208 0.482 2.821
78 HB2 DHA 16 HB2 DHA 16 14.299 -0.615 1.783
79 HN1 NH2 17 HT1 DHA 16 13.741 -2.275 -1.188
80 HN2 NH2 17 HT2 DHA 16 14.409 -1.635 0.241
Start of MODEL 16
1 HC3 QUA 0 HC3 QUA 0 0.276 -2.025 -2.401
2 HC8 QUA 0 HC8 QUA 0 -4.573 -2.213 0.692
3 H16 QUA 0 H16 QUA 0 -6.045 -0.825 -1.093
4 HC71 QUA 0 HC71 QUA 0 -6.601 -2.873 -0.754
5 H13 QUA 0 H13 QUA 0 -2.333 -2.562 -4.908
6 H15 QUA 0 H15 QUA 0 0.441 -2.829 -4.461
7 HC5 QUA 0 HC5 QUA 0 -4.198 -2.926 -4.159
8 H141 QUA 0 H141 QUA 0 -1.306 -4.702 -5.381
9 H142 QUA 0 H142 QUA 0 -2.332 -4.839 -3.952
10 H143 QUA 0 H143 QUA 0 -0.580 -4.738 -3.775
11 HC6 QUA 0 HC6 QUA 0 -6.231 -3.468 -3.126
12 H ILE 1 H ILE 1 -4.307 -4.653 -0.582
13 HA ILE 1 HA ILE 1 -6.021 -3.713 1.332
14 HB ILE 1 HB ILE 1 -6.784 -5.990 2.181
15 HG12 ILE 1 HG12 ILE 1 -6.506 -6.762 -0.729
16 HG13 ILE 1 HG13 ILE 1 -5.353 -7.252 0.507
17 HG21 ILE 1 HG21 ILE 1 -8.276 -4.256 1.255
18 HG22 ILE 1 HG22 ILE 1 -8.853 -5.891 0.934
19 HG23 ILE 1 HG23 ILE 1 -8.070 -4.964 -0.346
20 HD11 ILE 1 HD11 ILE 1 -7.219 -8.362 1.713
21 HD12 ILE 1 HD12 ILE 1 -6.876 -9.046 0.124
22 HD13 ILE 1 HD13 ILE 1 -8.266 -7.983 0.346
23 H ALA 2 H ALA 2 -3.492 -5.743 0.175
24 HA ALA 2 HA ALA 2 -1.924 -5.235 2.535
25 HB1 ALA 2 HB1 ALA 2 -3.165 -7.205 3.268
26 HB2 ALA 2 HB2 ALA 2 -1.455 -7.578 3.057
27 HB3 ALA 2 HB3 ALA 2 -2.624 -8.088 1.839
28 H DHA 3 H DHA 3 -0.079 -4.652 1.739
29 HB1 DHA 3 HB1 DHA 3 0.793 -6.691 -1.229
30 HB2 DHA 3 HB2 DHA 3 2.363 -5.720 -1.502
31 H ALA 4 H ALA 4 3.393 -4.396 -0.937
32 HA ALA 4 HA ALA 4 3.648 -2.188 1.003
33 HB1 ALA 4 HB1 ALA 4 5.901 -3.751 -0.253
34 HB2 ALA 4 HB2 ALA 4 5.295 -3.984 1.387
35 HB3 ALA 4 HB3 ALA 4 6.051 -2.457 0.934
36 H SER 5 H SER 5 3.830 -0.199 0.184
37 HB2 SER 5 HB2 SER 5 5.757 -0.328 -2.994
38 HB3 SER 5 HB3 SER 5 5.747 1.433 -3.057
39 HB BB9 6 HB BB9 6 1.501 -0.447 -5.773
40 H THR 7 H THR 7 0.028 2.106 -2.316
41 HA THR 7 HA THR 7 -2.341 2.354 -4.044
42 HB THR 7 HB THR 7 -2.960 0.701 -2.415
43 HG1 THR 7 HG1 THR 7 -4.303 2.790 -2.812
44 HG21 THR 7 HG21 THR 7 -2.784 1.017 -0.037
45 HG22 THR 7 HG22 THR 7 -2.172 2.655 -0.254
46 HG23 THR 7 HG23 THR 7 -1.193 1.276 -0.751
47 H DBU 8 H1 DBU 8 -3.765 4.129 -3.366
48 HB DBU 8 HB1 DBU 8 -3.091 8.048 -3.339
49 HG1 DBU 8 HG1 DBU 8 -2.144 7.651 -5.517
50 HG2 DBU 8 HG2 DBU 8 -2.978 6.098 -5.551
51 HG3 DBU 8 HG3 DBU 8 -1.358 6.214 -4.864
52 HB BB9 9 HB2 BB9 9 -5.067 8.207 1.303
53 H TS9 10 HN1 TS9 10 -4.587 3.718 0.760
54 HA TS9 10 HA TS9 10 -6.113 3.590 3.228
55 HG3 TS9 10 HG3 TS9 10 -5.038 1.691 0.267
56 HG21 TS9 10 HG21 TS9 10 -6.554 1.210 3.962
57 HG22 TS9 10 HG22 TS9 10 -5.068 0.394 3.473
58 HG23 TS9 10 HG23 TS9 10 -6.606 -0.060 2.742
59 HG1 TS9 10 HG1 TS9 10 -7.053 2.982 0.731
60 HD2 TS9 10 HD2 TS9 10 -8.733 3.020 2.056
61 HD11 TS9 10 HD11 TS9 10 -8.641 1.228 0.022
62 HD12 TS9 10 HD12 TS9 10 -7.698 0.042 0.924
63 HD13 TS9 10 HD13 TS9 10 -6.979 0.882 -0.450
64 HB BB9 11 HB BB9 11 -2.115 2.887 6.460
65 H THR 12 H THR 12 -1.117 1.563 2.223
66 HA THR 12 HA THR 12 1.521 1.119 3.450
67 HB THR 12 HB THR 12 1.782 -0.934 2.038
68 HG21 THR 12 HG21 THR 12 -0.559 -1.005 3.950
69 HG22 THR 12 HG22 THR 12 1.139 -1.088 4.419
70 HG23 THR 12 HG23 THR 12 0.428 -2.380 3.453
71 HB BB9 13 HB BB9 13 1.857 3.893 -1.270
72 HC BB9 13 HC BB9 13 4.178 2.753 -1.756
73 HB2 MH6 14 HB2 MH6 14 6.823 -0.388 -0.948
74 HB3 MH6 14 HB3 MH6 14 7.600 0.969 -1.750
75 HB BB9 15 HB BB9 15 8.910 2.742 3.774
76 H DHA 16 HN DHA 16 10.386 0.075 0.476
77 HB1 DHA 16 HB1 DHA 16 13.167 0.494 2.876
78 HB2 DHA 16 HB2 DHA 16 14.274 -0.611 1.872
79 HN1 NH2 17 HT1 DHA 16 13.855 -2.312 -1.001
80 HN2 NH2 17 HT2 DHA 16 14.437 -1.606 0.441
Start of MODEL 17
1 HC3 QUA 0 HC3 QUA 0 0.266 -1.935 -2.398
2 HC8 QUA 0 HC8 QUA 0 -4.529 -2.352 0.746
3 H16 QUA 0 H16 QUA 0 -5.718 -0.625 0.428
4 HC71 QUA 0 HC71 QUA 0 -6.584 -2.922 -0.714
5 H13 QUA 0 H13 QUA 0 -2.360 -2.440 -4.891
6 H15 QUA 0 H15 QUA 0 -0.549 -1.314 -5.177
7 HC5 QUA 0 HC5 QUA 0 -4.208 -2.871 -4.131
8 H141 QUA 0 H141 QUA 0 -0.573 -4.618 -3.817
9 H142 QUA 0 H142 QUA 0 -1.262 -4.539 -5.438
10 H143 QUA 0 H143 QUA 0 -2.317 -4.743 -4.040
11 HC6 QUA 0 HC6 QUA 0 -6.223 -3.465 -3.100
12 H ILE 1 H ILE 1 -4.308 -4.725 -0.603
13 HA ILE 1 HA ILE 1 -6.040 -3.843 1.332
14 HB ILE 1 HB ILE 1 -6.742 -6.194 2.098
15 HG12 ILE 1 HG12 ILE 1 -6.540 -6.768 -0.864
16 HG13 ILE 1 HG13 ILE 1 -5.351 -7.327 0.307
17 HG21 ILE 1 HG21 ILE 1 -8.101 -4.971 -0.302
18 HG22 ILE 1 HG22 ILE 1 -8.295 -4.444 1.370
19 HG23 ILE 1 HG23 ILE 1 -8.846 -6.046 0.882
20 HD11 ILE 1 HD11 ILE 1 -6.936 -9.077 -0.233
21 HD12 ILE 1 HD12 ILE 1 -8.274 -8.047 0.272
22 HD13 ILE 1 HD13 ILE 1 -7.092 -8.599 1.458
23 H ALA 2 H ALA 2 -3.521 -5.900 0.138
24 HA ALA 2 HA ALA 2 -1.947 -5.407 2.509
25 HB1 ALA 2 HB1 ALA 2 -1.470 -7.761 2.974
26 HB2 ALA 2 HB2 ALA 2 -2.632 -8.243 1.737
27 HB3 ALA 2 HB3 ALA 2 -3.184 -7.399 3.184
28 H DHA 3 H DHA 3 -0.173 -4.693 1.648
29 HB1 DHA 3 HB1 DHA 3 0.723 -6.643 -1.373
30 HB2 DHA 3 HB2 DHA 3 2.288 -5.654 -1.611
31 H ALA 4 H ALA 4 3.327 -4.364 -0.982
32 HA ALA 4 HA ALA 4 3.533 -2.176 0.986
33 HB1 ALA 4 HB1 ALA 4 5.809 -3.773 -0.184
34 HB2 ALA 4 HB2 ALA 4 5.182 -3.924 1.457
35 HB3 ALA 4 HB3 ALA 4 5.956 -2.425 0.944
36 H SER 5 H SER 5 3.786 -0.182 0.182
37 HB2 SER 5 HB2 SER 5 5.756 -0.347 -2.959
38 HB3 SER 5 HB3 SER 5 5.771 1.415 -3.031
39 HB BB9 6 HB BB9 6 1.545 -0.382 -5.822
40 H THR 7 H THR 7 0.010 2.032 -2.293
41 HA THR 7 HA THR 7 -2.342 2.339 -4.035
42 HB THR 7 HB THR 7 -2.957 0.629 -2.450
43 HG1 THR 7 HG1 THR 7 -4.663 1.974 -2.778
44 HG21 THR 7 HG21 THR 7 -1.230 1.233 -0.737
45 HG22 THR 7 HG22 THR 7 -2.824 0.884 -0.073
46 HG23 THR 7 HG23 THR 7 -2.279 2.554 -0.227
47 H DBU 8 H1 DBU 8 -3.690 4.145 -3.480
48 HB DBU 8 HB1 DBU 8 -2.962 8.032 -3.355
49 HG1 DBU 8 HG1 DBU 8 -1.257 6.153 -4.867
50 HG2 DBU 8 HG2 DBU 8 -1.974 7.628 -5.513
51 HG3 DBU 8 HG3 DBU 8 -2.867 6.110 -5.585
52 HB BB9 9 HB2 BB9 9 -5.013 8.230 1.241
53 H TS9 10 HN1 TS9 10 -4.569 3.725 0.759
54 HA TS9 10 HA TS9 10 -6.060 3.654 3.252
55 HG3 TS9 10 HG3 TS9 10 -3.919 1.560 1.550
56 HG21 TS9 10 HG21 TS9 10 -6.522 -0.029 2.860
57 HG22 TS9 10 HG22 TS9 10 -6.674 1.319 3.987
58 HG23 TS9 10 HG23 TS9 10 -5.102 0.567 3.715
59 HG1 TS9 10 HG1 TS9 10 -6.934 2.957 0.696
60 HD2 TS9 10 HD2 TS9 10 -8.939 2.502 1.848
61 HD11 TS9 10 HD11 TS9 10 -6.937 0.889 -0.441
62 HD12 TS9 10 HD12 TS9 10 -8.584 1.122 0.146
63 HD13 TS9 10 HD13 TS9 10 -7.495 0.017 0.987
64 HB BB9 11 HB BB9 11 -2.008 3.074 6.443
65 H THR 12 H THR 12 -1.116 1.509 2.265
66 HA THR 12 HA THR 12 1.551 1.123 3.455
67 HB THR 12 HB THR 12 1.803 -0.938 2.052
68 HG21 THR 12 HG21 THR 12 0.424 -2.380 3.474
69 HG22 THR 12 HG22 THR 12 -0.502 -0.977 4.010
70 HG23 THR 12 HG23 THR 12 1.206 -1.118 4.427
71 HB BB9 13 HB BB9 13 1.812 3.868 -1.290
72 HC BB9 13 HC BB9 13 4.150 2.763 -1.770
73 HB2 MH6 14 HB2 MH6 14 6.754 -0.406 -0.870
74 HB3 MH6 14 HB3 MH6 14 7.598 0.903 -1.687
75 HB BB9 15 HB BB9 15 8.901 2.906 3.732
76 H DHA 16 HN DHA 16 10.295 0.037 0.552
77 HB1 DHA 16 HB1 DHA 16 13.034 0.244 3.029
78 HB2 DHA 16 HB2 DHA 16 14.109 -0.906 2.035
79 HN1 NH2 17 HT1 DHA 16 13.603 -2.505 -0.976
80 HN2 NH2 17 HT2 DHA 16 14.236 -1.917 0.492
Start of MODEL 18
1 HC3 QUA 0 HC3 QUA 0 0.326 -1.998 -2.411
2 HC8 QUA 0 HC8 QUA 0 -4.571 -2.178 0.598
3 H16 QUA 0 H16 QUA 0 -4.585 0.002 -0.396
4 HC71 QUA 0 HC71 QUA 0 -6.583 -2.793 -0.893
5 H13 QUA 0 H13 QUA 0 -2.235 -2.507 -4.966
6 H15 QUA 0 H15 QUA 0 -0.368 -1.749 -5.561
7 HC5 QUA 0 HC5 QUA 0 -4.116 -2.861 -4.250
8 H141 QUA 0 H141 QUA 0 -0.574 -4.710 -3.745
9 H142 QUA 0 H142 QUA 0 -1.160 -4.658 -5.407
10 H143 QUA 0 H143 QUA 0 -2.305 -4.783 -4.073
11 HC6 QUA 0 HC6 QUA 0 -6.173 -3.387 -3.258
12 H ILE 1 H ILE 1 -4.314 -4.592 -0.662
13 HA ILE 1 HA ILE 1 -6.130 -3.675 1.175
14 HB ILE 1 HB ILE 1 -6.868 -5.998 1.967
15 HG12 ILE 1 HG12 ILE 1 -6.485 -6.663 -0.959
16 HG13 ILE 1 HG13 ILE 1 -5.390 -7.200 0.309
17 HG21 ILE 1 HG21 ILE 1 -8.911 -5.879 0.685
18 HG22 ILE 1 HG22 ILE 1 -8.115 -4.910 -0.553
19 HG23 ILE 1 HG23 ILE 1 -8.358 -4.248 1.063
20 HD11 ILE 1 HD11 ILE 1 -7.283 -8.378 1.377
21 HD12 ILE 1 HD12 ILE 1 -6.906 -8.969 -0.241
22 HD13 ILE 1 HD13 ILE 1 -8.296 -7.914 0.011
23 H ALA 2 H ALA 2 -3.581 -5.813 0.161
24 HA ALA 2 HA ALA 2 -2.066 -5.159 2.527
25 HB1 ALA 2 HB1 ALA 2 -3.341 -7.091 3.318
26 HB2 ALA 2 HB2 ALA 2 -1.619 -7.460 3.202
27 HB3 ALA 2 HB3 ALA 2 -2.732 -8.047 1.967
28 H DHA 3 H DHA 3 -0.230 -4.571 1.704
29 HB1 DHA 3 HB1 DHA 3 0.593 -6.607 -1.277
30 HB2 DHA 3 HB2 DHA 3 2.185 -5.669 -1.546
31 H ALA 4 H ALA 4 3.252 -4.373 -0.969
32 HA ALA 4 HA ALA 4 3.564 -2.201 1.004
33 HB1 ALA 4 HB1 ALA 4 5.148 -4.061 1.394
34 HB2 ALA 4 HB2 ALA 4 5.950 -2.542 0.993
35 HB3 ALA 4 HB3 ALA 4 5.799 -3.809 -0.225
36 H SER 5 H SER 5 3.827 -0.215 0.196
37 HB2 SER 5 HB2 SER 5 5.785 -0.376 -2.945
38 HB3 SER 5 HB3 SER 5 5.777 1.385 -3.036
39 HB BB9 6 HB BB9 6 1.593 -0.465 -5.817
40 H THR 7 H THR 7 0.011 1.977 -2.329
41 HA THR 7 HA THR 7 -2.342 2.190 -4.088
42 HB THR 7 HB THR 7 -2.910 0.567 -2.388
43 HG1 THR 7 HG1 THR 7 -4.445 2.297 -2.978
44 HG21 THR 7 HG21 THR 7 -1.214 1.297 -0.715
45 HG22 THR 7 HG22 THR 7 -2.813 1.020 -0.026
46 HG23 THR 7 HG23 THR 7 -2.254 2.665 -0.318
47 H DBU 8 H1 DBU 8 -3.866 3.920 -3.153
48 HB DBU 8 HB1 DBU 8 -3.197 7.860 -3.409
49 HG1 DBU 8 HG1 DBU 8 -2.338 7.382 -5.606
50 HG2 DBU 8 HG2 DBU 8 -3.122 5.804 -5.534
51 HG3 DBU 8 HG3 DBU 8 -1.483 6.002 -4.913
52 HB BB9 9 HB2 BB9 9 -5.029 8.192 1.277
53 H TS9 10 HN1 TS9 10 -4.561 3.680 0.908
54 HA TS9 10 HA TS9 10 -6.013 3.700 3.428
55 HG3 TS9 10 HG3 TS9 10 -4.298 1.828 1.126
56 HG21 TS9 10 HG21 TS9 10 -5.373 0.650 4.020
57 HG22 TS9 10 HG22 TS9 10 -6.763 0.087 3.096
58 HG23 TS9 10 HG23 TS9 10 -6.907 1.508 4.130
59 HG1 TS9 10 HG1 TS9 10 -6.774 2.869 0.652
60 HD2 TS9 10 HD2 TS9 10 -8.752 2.260 2.473
61 HD11 TS9 10 HD11 TS9 10 -7.042 0.443 0.183
62 HD12 TS9 10 HD12 TS9 10 -8.549 1.353 0.110
63 HD13 TS9 10 HD13 TS9 10 -8.190 0.354 1.518
64 HB BB9 11 HB BB9 11 -1.954 2.884 6.550
65 H THR 12 H THR 12 -1.094 1.552 2.285
66 HA THR 12 HA THR 12 1.565 1.067 3.448
67 HB THR 12 HB THR 12 1.770 -0.985 2.053
68 HG21 THR 12 HG21 THR 12 -0.598 -1.010 3.931
69 HG22 THR 12 HG22 THR 12 1.090 -1.140 4.422
70 HG23 THR 12 HG23 THR 12 0.358 -2.408 3.440
71 HB BB9 13 HB BB9 13 1.829 3.844 -1.282
72 HC BB9 13 HC BB9 13 4.151 2.724 -1.776
73 HB2 MH6 14 HB2 MH6 14 6.800 -0.400 -0.866
74 HB3 MH6 14 HB3 MH6 14 7.616 0.916 -1.698
75 HB BB9 15 HB BB9 15 8.894 2.953 3.725
76 H DHA 16 HN DHA 16 10.393 0.176 0.505
77 HB1 DHA 16 HB1 DHA 16 13.220 0.710 2.832
78 HB2 DHA 16 HB2 DHA 16 14.321 -0.438 1.862
79 HN1 NH2 17 HT1 DHA 16 13.768 -2.302 -0.986
80 HN2 NH2 17 HT2 DHA 16 14.437 -1.559 0.394
Start of MODEL 19
1 HC3 QUA 0 HC3 QUA 0 0.208 -1.947 -2.416
2 HC8 QUA 0 HC8 QUA 0 -4.556 -2.340 0.781
3 H16 QUA 0 H16 QUA 0 -5.494 -0.609 -1.268
4 HC71 QUA 0 HC71 QUA 0 -6.626 -2.917 -0.657
5 H13 QUA 0 H13 QUA 0 -2.444 -2.467 -4.876
6 H15 QUA 0 H15 QUA 0 0.328 -2.758 -4.616
7 HC5 QUA 0 HC5 QUA 0 -4.282 -2.881 -4.096
8 H141 QUA 0 H141 QUA 0 -2.286 -4.769 -3.824
9 H142 QUA 0 H142 QUA 0 -0.536 -4.612 -3.978
10 H143 QUA 0 H143 QUA 0 -1.555 -4.588 -5.418
11 HC6 QUA 0 HC6 QUA 0 -6.289 -3.468 -3.044
12 H ILE 1 H ILE 1 -4.347 -4.722 -0.570
13 HA ILE 1 HA ILE 1 -6.052 -3.831 1.388
14 HB ILE 1 HB ILE 1 -6.768 -6.137 2.192
15 HG12 ILE 1 HG12 ILE 1 -6.488 -6.849 -0.734
16 HG13 ILE 1 HG13 ILE 1 -5.329 -7.349 0.493
17 HG21 ILE 1 HG21 ILE 1 -8.102 -5.129 -0.315
18 HG22 ILE 1 HG22 ILE 1 -8.276 -4.388 1.275
19 HG23 ILE 1 HG23 ILE 1 -8.850 -6.032 1.003
20 HD11 ILE 1 HD11 ILE 1 -6.812 -9.160 0.096
21 HD12 ILE 1 HD12 ILE 1 -8.225 -8.124 0.287
22 HD13 ILE 1 HD13 ILE 1 -7.206 -8.488 1.679
23 H ALA 2 H ALA 2 -3.551 -5.917 0.184
24 HA ALA 2 HA ALA 2 -1.935 -5.353 2.511
25 HB1 ALA 2 HB1 ALA 2 -1.426 -7.677 3.036
26 HB2 ALA 2 HB2 ALA 2 -2.582 -8.216 1.816
27 HB3 ALA 2 HB3 ALA 2 -3.146 -7.348 3.245
28 H DHA 3 H DHA 3 -0.169 -4.666 1.632
29 HB1 DHA 3 HB1 DHA 3 0.691 -6.653 -1.374
30 HB2 DHA 3 HB2 DHA 3 2.258 -5.672 -1.638
31 H ALA 4 H ALA 4 3.291 -4.352 -1.045
32 HA ALA 4 HA ALA 4 3.547 -2.192 0.948
33 HB1 ALA 4 HB1 ALA 4 5.167 -3.972 1.393
34 HB2 ALA 4 HB2 ALA 4 5.965 -2.480 0.894
35 HB3 ALA 4 HB3 ALA 4 5.791 -3.813 -0.249
36 H SER 5 H SER 5 3.814 -0.193 0.166
37 HB2 SER 5 HB2 SER 5 5.808 -0.323 -2.954
38 HB3 SER 5 HB3 SER 5 5.821 1.439 -3.012
39 HB BB9 6 HB BB9 6 1.653 -0.338 -5.880
40 H THR 7 H THR 7 0.030 2.040 -2.364
41 HA THR 7 HA THR 7 -2.307 2.272 -4.143
42 HB THR 7 HB THR 7 -2.916 0.643 -2.483
43 HG1 THR 7 HG1 THR 7 -4.758 1.624 -1.841
44 HG21 THR 7 HG21 THR 7 -2.209 2.665 -0.357
45 HG22 THR 7 HG22 THR 7 -1.186 1.301 -0.807
46 HG23 THR 7 HG23 THR 7 -2.782 1.015 -0.114
47 H DBU 8 H1 DBU 8 -3.835 3.999 -3.275
48 HB DBU 8 HB1 DBU 8 -3.203 7.938 -3.481
49 HG1 DBU 8 HG1 DBU 8 -1.485 6.076 -4.987
50 HG2 DBU 8 HG2 DBU 8 -2.314 7.474 -5.670
51 HG3 DBU 8 HG3 DBU 8 -3.123 5.907 -5.620
52 HB BB9 9 HB2 BB9 9 -5.050 8.231 1.210
53 H TS9 10 HN1 TS9 10 -4.535 3.725 0.813
54 HA TS9 10 HA TS9 10 -5.998 3.687 3.321
55 HG3 TS9 10 HG3 TS9 10 -4.868 1.604 0.478
56 HG21 TS9 10 HG21 TS9 10 -6.579 0.039 2.964
57 HG22 TS9 10 HG22 TS9 10 -6.664 1.407 4.073
58 HG23 TS9 10 HG23 TS9 10 -5.129 0.582 3.803
59 HG1 TS9 10 HG1 TS9 10 -6.858 2.970 0.724
60 HD2 TS9 10 HD2 TS9 10 -8.462 3.322 2.046
61 HD11 TS9 10 HD11 TS9 10 -6.908 0.865 -0.345
62 HD12 TS9 10 HD12 TS9 10 -8.555 1.178 0.202
63 HD13 TS9 10 HD13 TS9 10 -7.525 0.061 1.098
64 HB BB9 11 HB BB9 11 -1.925 3.038 6.472
65 H THR 12 H THR 12 -1.090 1.488 2.278
66 HA THR 12 HA THR 12 1.582 1.070 3.444
67 HB THR 12 HB THR 12 1.812 -0.969 2.003
68 HG21 THR 12 HG21 THR 12 1.263 -1.172 4.387
69 HG22 THR 12 HG22 THR 12 0.463 -2.425 3.439
70 HG23 THR 12 HG23 THR 12 -0.452 -1.028 4.005
71 HB BB9 13 HB BB9 13 1.816 3.852 -1.283
72 HC BB9 13 HC BB9 13 4.171 2.773 -1.756
73 HB2 MH6 14 HB2 MH6 14 6.781 -0.396 -0.852
74 HB3 MH6 14 HB3 MH6 14 7.633 0.917 -1.651
75 HB BB9 15 HB BB9 15 8.836 2.904 3.813
76 H DHA 16 HN DHA 16 10.350 0.095 0.630
77 HB1 DHA 16 HB1 DHA 16 13.101 0.506 3.069
78 HB2 DHA 16 HB2 DHA 16 14.199 -0.665 2.126
79 HN1 NH2 17 HT1 DHA 16 13.704 -2.468 -0.766
80 HN2 NH2 17 HT2 DHA 16 14.338 -1.766 0.649
Start of MODEL 20
1 HC3 QUA 0 HC3 QUA 0 0.283 -1.999 -2.383
2 HC8 QUA 0 HC8 QUA 0 -4.563 -2.219 0.709
3 H16 QUA 0 H16 QUA 0 -5.747 -0.674 -1.301
4 HC71 QUA 0 HC71 QUA 0 -6.607 -2.799 -0.758
5 H13 QUA 0 H13 QUA 0 -2.320 -2.494 -4.896
6 H15 QUA 0 H15 QUA 0 0.099 -2.856 -5.396
7 HC5 QUA 0 HC5 QUA 0 -4.189 -2.879 -4.149
8 H141 QUA 0 H141 QUA 0 -1.218 -4.636 -5.373
9 H142 QUA 0 H142 QUA 0 -2.386 -4.777 -4.060
10 H143 QUA 0 H143 QUA 0 -0.660 -4.711 -3.703
11 HC6 QUA 0 HC6 QUA 0 -6.231 -3.405 -3.128
12 H ILE 1 H ILE 1 -4.369 -4.649 -0.601
13 HA ILE 1 HA ILE 1 -6.074 -3.675 1.327
14 HB ILE 1 HB ILE 1 -6.778 -5.977 2.192
15 HG12 ILE 1 HG12 ILE 1 -6.526 -6.698 -0.736
16 HG13 ILE 1 HG13 ILE 1 -5.384 -7.221 0.496
17 HG21 ILE 1 HG21 ILE 1 -8.304 -4.239 1.316
18 HG22 ILE 1 HG22 ILE 1 -8.880 -5.878 1.014
19 HG23 ILE 1 HG23 ILE 1 -8.145 -4.949 -0.292
20 HD11 ILE 1 HD11 ILE 1 -8.311 -7.908 0.360
21 HD12 ILE 1 HD12 ILE 1 -7.215 -8.382 1.658
22 HD13 ILE 1 HD13 ILE 1 -6.953 -8.981 0.020
23 H ALA 2 H ALA 2 -3.529 -5.694 0.169
24 HA ALA 2 HA ALA 2 -1.935 -5.109 2.489
25 HB1 ALA 2 HB1 ALA 2 -2.646 -7.983 1.909
26 HB2 ALA 2 HB2 ALA 2 -3.134 -7.052 3.325
27 HB3 ALA 2 HB3 ALA 2 -1.433 -7.440 3.068
28 H DHA 3 H DHA 3 -0.111 -4.538 1.652
29 HB1 DHA 3 HB1 DHA 3 0.667 -6.552 -1.360
30 HB2 DHA 3 HB2 DHA 3 2.269 -5.630 -1.625
31 H ALA 4 H ALA 4 3.361 -4.373 -1.025
32 HA ALA 4 HA ALA 4 3.707 -2.216 0.961
33 HB1 ALA 4 HB1 ALA 4 5.328 -4.028 1.287
34 HB2 ALA 4 HB2 ALA 4 6.113 -2.528 0.791
35 HB3 ALA 4 HB3 ALA 4 5.877 -3.828 -0.377
36 H SER 5 H SER 5 3.831 -0.216 0.168
37 HB2 SER 5 HB2 SER 5 5.779 -0.283 -2.995
38 HB3 SER 5 HB3 SER 5 5.766 1.479 -3.028
39 HB BB9 6 HB BB9 6 1.565 -0.379 -5.816
40 H THR 7 H THR 7 0.004 2.002 -2.276
41 HA THR 7 HA THR 7 -2.379 2.203 -4.001
42 HB THR 7 HB THR 7 -2.918 0.564 -2.322
43 HG1 THR 7 HG1 THR 7 -4.608 1.984 -2.750
44 HG21 THR 7 HG21 THR 7 -2.750 0.955 0.043
45 HG22 THR 7 HG22 THR 7 -2.215 2.614 -0.219
46 HG23 THR 7 HG23 THR 7 -1.173 1.268 -0.678
47 H DBU 8 H1 DBU 8 -3.813 3.966 -3.406
48 HB DBU 8 HB1 DBU 8 -3.241 7.887 -3.511
49 HG1 DBU 8 HG1 DBU 8 -3.129 5.817 -5.630
50 HG2 DBU 8 HG2 DBU 8 -1.494 6.071 -5.018
51 HG3 DBU 8 HG3 DBU 8 -2.394 7.418 -5.717
52 HB BB9 9 HB2 BB9 9 -5.077 8.187 1.181
53 H TS9 10 HN1 TS9 10 -4.547 3.684 0.793
54 HA TS9 10 HA TS9 10 -6.059 3.656 3.276
55 HG3 TS9 10 HG3 TS9 10 -4.832 0.295 1.425
56 HG21 TS9 10 HG21 TS9 10 -6.758 1.337 4.002
57 HG22 TS9 10 HG22 TS9 10 -5.204 0.545 3.736
58 HG23 TS9 10 HG23 TS9 10 -6.635 -0.012 2.876
59 HG1 TS9 10 HG1 TS9 10 -6.942 2.963 0.679
60 HD2 TS9 10 HD2 TS9 10 -8.399 1.798 2.827
61 HD11 TS9 10 HD11 TS9 10 -7.859 0.131 1.162
62 HD12 TS9 10 HD12 TS9 10 -7.015 0.737 -0.262
63 HD13 TS9 10 HD13 TS9 10 -8.649 1.291 0.096
64 HB BB9 11 HB BB9 11 -2.067 2.879 6.496
65 H THR 12 H THR 12 -1.103 1.523 2.263
66 HA THR 12 HA THR 12 1.544 1.088 3.474
67 HB THR 12 HB THR 12 1.799 -0.959 2.053
68 HG21 THR 12 HG21 THR 12 0.430 -2.413 3.462
69 HG22 THR 12 HG22 THR 12 -0.522 -1.026 3.990
70 HG23 THR 12 HG23 THR 12 1.181 -1.145 4.431
71 HB BB9 13 HB BB9 13 1.833 3.872 -1.244
72 HC BB9 13 HC BB9 13 4.165 2.772 -1.729
73 HB2 MH6 14 HB2 MH6 14 6.811 -0.375 -0.928
74 HB3 MH6 14 HB3 MH6 14 7.612 0.979 -1.712
75 HB BB9 15 HB BB9 15 8.892 2.779 3.797
76 H DHA 16 HN DHA 16 10.331 0.031 0.529
77 HB1 DHA 16 HB1 DHA 16 13.189 0.504 2.827
78 HB2 DHA 16 HB2 DHA 16 14.238 -0.706 1.877
79 HN1 NH2 17 HT1 DHA 16 13.589 -2.628 -0.911
80 HN2 NH2 17 HT2 DHA 16 14.298 -1.868 0.438