Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
496081 | 2l2z RC | 17156 | 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 -0.532 -2.619 -2.110
2 HC8 QUA 0 HC8 QUA 0 -5.609 -1.897 0.497
3 H16 QUA 0 H16 QUA 0 -5.299 0.056 -0.965
4 HC71 QUA 0 HC71 QUA 0 -7.569 -2.575 -1.033
5 H13 QUA 0 H13 QUA 0 -2.959 -3.265 -4.763
6 H15 QUA 0 H15 QUA 0 -0.441 -3.975 -4.702
7 HC5 QUA 0 HC5 QUA 0 -4.914 -3.345 -4.151
8 H141 QUA 0 H141 QUA 0 -3.307 -5.376 -3.579
9 H142 QUA 0 H142 QUA 0 -1.601 -5.410 -3.134
10 H143 QUA 0 H143 QUA 0 -2.072 -5.539 -4.827
11 HC6 QUA 0 HC6 QUA 0 -7.072 -3.540 -3.255
12 H ILE 1 H ILE 1 -5.506 -4.537 -0.438
13 HA ILE 1 HA ILE 1 -7.154 -3.154 1.236
14 HB ILE 1 HB ILE 1 -8.330 -5.115 2.296
15 HG12 ILE 1 HG12 ILE 1 -7.776 -6.415 -0.385
16 HG13 ILE 1 HG13 ILE 1 -7.035 -6.890 1.138
17 HG21 ILE 1 HG21 ILE 1 -10.255 -4.936 0.880
18 HG22 ILE 1 HG22 ILE 1 -9.259 -4.454 -0.493
19 HG23 ILE 1 HG23 ILE 1 -9.431 -3.377 0.894
20 HD11 ILE 1 HD11 ILE 1 -9.921 -7.129 0.347
21 HD12 ILE 1 HD12 ILE 1 -9.337 -7.385 1.991
22 HD13 ILE 1 HD13 ILE 1 -8.775 -8.425 0.682
23 H ALA 2 H ALA 2 -4.763 -5.389 0.422
24 HA ALA 2 HA ALA 2 -3.298 -4.869 2.792
25 HB1 ALA 2 HB1 ALA 2 -4.257 -7.696 2.364
26 HB2 ALA 2 HB2 ALA 2 -4.726 -6.628 3.686
27 HB3 ALA 2 HB3 ALA 2 -3.060 -7.191 3.556
28 H DHA 3 H DHA 3 -1.248 -4.808 2.249
29 HB1 DHA 3 HB1 DHA 3 -0.594 -6.843 -0.759
30 HB2 DHA 3 HB2 DHA 3 1.013 -5.963 -1.065
31 H ALA 4 H ALA 4 1.896 -4.465 -0.739
32 HA ALA 4 HA ALA 4 2.629 -2.621 1.406
33 HB1 ALA 4 HB1 ALA 4 4.648 -3.648 1.852
34 HB2 ALA 4 HB2 ALA 4 4.660 -4.514 0.313
35 HB3 ALA 4 HB3 ALA 4 3.562 -5.021 1.601
36 H SER 5 H SER 5 3.084 -0.715 0.520
37 HB2 SER 5 HB2 SER 5 5.206 -1.153 -2.499
38 HB3 SER 5 HB3 SER 5 5.286 0.597 -2.694
39 HB BB9 6 HB BB9 6 1.137 -1.330 -5.477
40 H THR 7 H THR 7 -0.149 1.937 -2.606
41 HA THR 7 HA THR 7 -2.563 2.002 -4.231
42 HB THR 7 HB THR 7 -2.614 0.400 -2.073
43 HG1 THR 7 HG1 THR 7 -4.603 1.997 -3.281
44 HG21 THR 7 HG21 THR 7 -2.175 2.374 -0.550
45 HG22 THR 7 HG22 THR 7 -3.596 1.409 -0.161
46 HG23 THR 7 HG23 THR 7 -3.783 2.959 -0.980
47 H DBU 8 H1 DBU 8 -4.031 3.790 -3.391
48 HB DBU 8 HB1 DBU 8 -2.935 7.678 -3.643
49 HG1 DBU 8 HG1 DBU 8 -1.344 7.099 -5.376
50 HG2 DBU 8 HG2 DBU 8 -2.355 5.695 -5.715
51 HG3 DBU 8 HG3 DBU 8 -1.031 5.567 -4.555
52 HA DCY 9 HA DCY 9 -6.700 6.507 -0.757
53 HB2 DCY 9 HB2 DCY 9 -5.719 8.351 0.305
54 HB3 DCY 9 HB3 DCY 9 -4.209 7.459 0.625
55 H TS9 10 HN1 TS9 10 -4.952 3.989 0.604
56 HA TS9 10 HA TS9 10 -6.619 4.201 3.022
57 HG3 TS9 10 HG3 TS9 10 -4.764 1.700 1.369
58 HG21 TS9 10 HG21 TS9 10 -6.857 1.810 4.163
59 HG22 TS9 10 HG22 TS9 10 -7.670 0.728 3.034
60 HG23 TS9 10 HG23 TS9 10 -8.267 2.372 3.266
61 HG1 TS9 10 HG1 TS9 10 -6.590 2.615 -0.015
62 HD2 TS9 10 HD2 TS9 10 -8.909 3.255 1.500
63 HD11 TS9 10 HD11 TS9 10 -7.563 0.285 0.556
64 HD12 TS9 10 HD12 TS9 10 -8.332 1.259 -0.697
65 HD13 TS9 10 HD13 TS9 10 -9.040 1.179 0.916
66 HB BB9 11 HB BB9 11 -2.523 3.848 6.064
67 H THR 12 H THR 12 -1.937 1.469 2.238
68 HA THR 12 HA THR 12 0.663 0.938 3.525
69 HB THR 12 HB THR 12 0.738 -1.196 2.254
70 HG21 THR 12 HG21 THR 12 -0.049 -1.203 4.558
71 HG22 THR 12 HG22 THR 12 -0.978 -2.356 3.598
72 HG23 THR 12 HG23 THR 12 -1.679 -0.794 4.024
73 HB BB9 13 HB BB9 13 1.522 3.445 -1.278
74 HC BB9 13 HC BB9 13 3.757 2.089 -1.560
75 H DSN 14 HN DSN 14 4.480 2.373 0.661
76 HA DSN 14 H2 DSN 14 6.227 2.024 -0.850
77 HB2 DSN 14 HB2 DSN 14 5.851 -0.898 -0.132
78 HB3 DSN 14 HB3 DSN 14 7.070 -0.235 -1.222
79 HB BB9 15 HB BB9 15 7.777 2.092 4.387
80 H DHA 16 H DHA 16 10.116 0.257 1.002
81 HB1 DHA 16 HB1 DHA 16 12.452 0.549 3.863
82 HB2 DHA 16 HB2 DHA 16 13.832 -0.240 2.884
83 H DHA 17 HN DHA 17 14.279 -0.968 1.383
84 HB1 DHA 17 HB1 DHA 17 12.791 -1.493 -1.967
85 HB2 DHA 17 HB2 DHA 17 14.363 -2.277 -2.599
86 HN1 NH2 18 HT1 DHA 18 17.352 -2.951 -1.162
87 HN2 NH2 18 HT2 DHA 18 16.020 -2.776 -2.217
Start of MODEL 2
1 HC3 QUA 0 HC3 QUA 0 -0.569 -2.645 -2.099
2 HC8 QUA 0 HC8 QUA 0 -5.625 -1.945 0.556
3 H16 QUA 0 H16 QUA 0 -5.816 0.036 -0.297
4 HC71 QUA 0 HC71 QUA 0 -7.594 -2.660 -0.940
5 H13 QUA 0 H13 QUA 0 -3.016 -3.306 -4.727
6 H15 QUA 0 H15 QUA 0 -0.327 -3.701 -3.916
7 HC5 QUA 0 HC5 QUA 0 -4.972 -3.391 -4.098
8 H141 QUA 0 H141 QUA 0 -1.675 -5.442 -3.072
9 H142 QUA 0 H142 QUA 0 -2.098 -5.583 -4.779
10 H143 QUA 0 H143 QUA 0 -3.367 -5.414 -3.567
11 HC6 QUA 0 HC6 QUA 0 -7.118 -3.604 -3.173
12 H ILE 1 H ILE 1 -5.487 -4.588 -0.381
13 HA ILE 1 HA ILE 1 -7.137 -3.244 1.324
14 HB ILE 1 HB ILE 1 -8.229 -5.279 2.388
15 HG12 ILE 1 HG12 ILE 1 -7.817 -6.436 -0.382
16 HG13 ILE 1 HG13 ILE 1 -6.950 -6.960 1.057
17 HG21 ILE 1 HG21 ILE 1 -9.417 -3.490 1.138
18 HG22 ILE 1 HG22 ILE 1 -10.218 -5.060 1.060
19 HG23 ILE 1 HG23 ILE 1 -9.286 -4.476 -0.319
20 HD11 ILE 1 HD11 ILE 1 -9.147 -7.580 2.058
21 HD12 ILE 1 HD12 ILE 1 -8.692 -8.516 0.635
22 HD13 ILE 1 HD13 ILE 1 -9.890 -7.230 0.499
23 H ALA 2 H ALA 2 -4.729 -5.458 0.474
24 HA ALA 2 HA ALA 2 -3.246 -4.928 2.832
25 HB1 ALA 2 HB1 ALA 2 -4.657 -6.710 3.719
26 HB2 ALA 2 HB2 ALA 2 -2.978 -7.238 3.598
27 HB3 ALA 2 HB3 ALA 2 -4.159 -7.769 2.400
28 H DHA 3 H DHA 3 -1.207 -4.836 2.273
29 HB1 DHA 3 HB1 DHA 3 -0.544 -6.857 -0.744
30 HB2 DHA 3 HB2 DHA 3 1.049 -5.954 -1.058
31 H ALA 4 H ALA 4 1.905 -4.442 -0.738
32 HA ALA 4 HA ALA 4 2.639 -2.599 1.408
33 HB1 ALA 4 HB1 ALA 4 3.598 -4.966 1.639
34 HB2 ALA 4 HB2 ALA 4 4.700 -3.591 1.804
35 HB3 ALA 4 HB3 ALA 4 4.652 -4.511 0.298
36 H SER 5 H SER 5 3.016 -0.691 0.501
37 HB2 SER 5 HB2 SER 5 5.176 -1.108 -2.498
38 HB3 SER 5 HB3 SER 5 5.229 0.641 -2.709
39 HB BB9 6 HB BB9 6 1.114 -1.383 -5.479
40 H THR 7 H THR 7 -0.113 2.004 -2.731
41 HA THR 7 HA THR 7 -2.459 2.187 -4.424
42 HB THR 7 HB THR 7 -2.733 0.436 -2.475
43 HG1 THR 7 HG1 THR 7 -4.805 0.657 -2.951
44 HG21 THR 7 HG21 THR 7 -3.559 1.270 -0.421
45 HG22 THR 7 HG22 THR 7 -3.612 2.925 -1.022
46 HG23 THR 7 HG23 THR 7 -2.061 2.142 -0.730
47 H DBU 8 H1 DBU 8 -3.948 3.947 -3.452
48 HB DBU 8 HB1 DBU 8 -2.754 7.817 -3.535
49 HG1 DBU 8 HG1 DBU 8 -2.190 5.861 -5.660
50 HG2 DBU 8 HG2 DBU 8 -0.859 5.749 -4.509
51 HG3 DBU 8 HG3 DBU 8 -1.202 7.282 -5.314
52 HA DCY 9 HA DCY 9 -6.566 6.620 -0.725
53 HB2 DCY 9 HB2 DCY 9 -5.564 8.422 0.390
54 HB3 DCY 9 HB3 DCY 9 -4.063 7.501 0.682
55 H TS9 10 HN1 TS9 10 -4.898 4.029 0.585
56 HA TS9 10 HA TS9 10 -6.624 4.211 2.964
57 HG3 TS9 10 HG3 TS9 10 -5.776 0.606 1.267
58 HG21 TS9 10 HG21 TS9 10 -6.936 1.795 4.031
59 HG22 TS9 10 HG22 TS9 10 -7.730 0.757 2.848
60 HG23 TS9 10 HG23 TS9 10 -8.308 2.404 3.106
61 HG1 TS9 10 HG1 TS9 10 -6.523 2.694 -0.116
62 HD2 TS9 10 HD2 TS9 10 -8.623 3.760 0.049
63 HD11 TS9 10 HD11 TS9 10 -9.066 1.355 0.674
64 HD12 TS9 10 HD12 TS9 10 -7.615 0.385 0.434
65 HD13 TS9 10 HD13 TS9 10 -8.241 1.376 -0.884
66 HB BB9 11 HB BB9 11 -2.638 3.703 6.128
67 H THR 12 H THR 12 -1.972 1.429 2.250
68 HA THR 12 HA THR 12 0.632 0.913 3.538
69 HB THR 12 HB THR 12 0.732 -1.217 2.255
70 HG21 THR 12 HG21 THR 12 -0.931 -2.419 3.617
71 HG22 THR 12 HG22 THR 12 -1.681 -0.881 4.045
72 HG23 THR 12 HG23 THR 12 -0.037 -1.237 4.573
73 HB BB9 13 HB BB9 13 1.408 3.443 -1.267
74 HC BB9 13 HC BB9 13 3.648 2.119 -1.586
75 H DSN 14 HN DSN 14 4.399 2.442 0.619
76 HA DSN 14 H2 DSN 14 6.148 2.096 -0.888
77 HB2 DSN 14 HB2 DSN 14 5.809 -0.820 -0.131
78 HB3 DSN 14 HB3 DSN 14 7.022 -0.157 -1.229
79 HB BB9 15 HB BB9 15 7.661 1.766 4.436
80 H DHA 16 H DHA 16 10.180 1.809 0.706
81 HB1 DHA 16 HB1 DHA 16 12.548 1.996 3.547
82 HB2 DHA 16 HB2 DHA 16 14.007 2.142 2.392
83 H DHA 17 HN DHA 17 14.516 2.196 0.734
84 HB1 DHA 17 HB1 DHA 17 12.954 2.291 -2.624
85 HB2 DHA 17 HB2 DHA 17 14.623 2.404 -3.454
86 HN1 NH2 18 HT1 DHA 18 17.794 2.464 -2.271
87 HN2 NH2 18 HT2 DHA 18 16.383 2.461 -3.230
Start of MODEL 3
1 HC3 QUA 0 HC3 QUA 0 -0.537 -2.568 -2.111
2 HC8 QUA 0 HC8 QUA 0 -5.604 -1.774 0.499
3 H16 QUA 0 H16 QUA 0 -5.447 0.239 -0.578
4 HC71 QUA 0 HC71 QUA 0 -7.573 -2.422 -1.026
5 H13 QUA 0 H13 QUA 0 -2.976 -3.139 -4.771
6 H15 QUA 0 H15 QUA 0 -0.353 -3.843 -4.303
7 HC5 QUA 0 HC5 QUA 0 -4.935 -3.180 -4.165
8 H141 QUA 0 H141 QUA 0 -2.155 -5.431 -4.858
9 H142 QUA 0 H142 QUA 0 -3.361 -5.250 -3.584
10 H143 QUA 0 H143 QUA 0 -1.648 -5.325 -3.172
11 HC6 QUA 0 HC6 QUA 0 -7.097 -3.351 -3.266
12 H ILE 1 H ILE 1 -5.519 -4.407 -0.469
13 HA ILE 1 HA ILE 1 -7.190 -3.047 1.220
14 HB ILE 1 HB ILE 1 -8.288 -5.063 2.279
15 HG12 ILE 1 HG12 ILE 1 -7.773 -6.302 -0.437
16 HG13 ILE 1 HG13 ILE 1 -6.935 -6.759 1.041
17 HG21 ILE 1 HG21 ILE 1 -9.269 -4.365 -0.485
18 HG22 ILE 1 HG22 ILE 1 -9.469 -3.340 0.936
19 HG23 ILE 1 HG23 ILE 1 -10.237 -4.926 0.880
20 HD11 ILE 1 HD11 ILE 1 -9.147 -7.387 2.005
21 HD12 ILE 1 HD12 ILE 1 -8.635 -8.363 0.629
22 HD13 ILE 1 HD13 ILE 1 -9.853 -7.106 0.413
23 H ALA 2 H ALA 2 -4.836 -5.400 0.433
24 HA ALA 2 HA ALA 2 -3.338 -4.801 2.782
25 HB1 ALA 2 HB1 ALA 2 -4.790 -6.569 3.655
26 HB2 ALA 2 HB2 ALA 2 -3.105 -7.090 3.591
27 HB3 ALA 2 HB3 ALA 2 -4.247 -7.645 2.367
28 H DHA 3 H DHA 3 -1.278 -4.767 2.266
29 HB1 DHA 3 HB1 DHA 3 -0.636 -6.777 -0.761
30 HB2 DHA 3 HB2 DHA 3 0.984 -5.915 -1.051
31 H ALA 4 H ALA 4 1.873 -4.426 -0.713
32 HA ALA 4 HA ALA 4 2.636 -2.611 1.444
33 HB1 ALA 4 HB1 ALA 4 4.641 -3.672 1.895
34 HB2 ALA 4 HB2 ALA 4 4.629 -4.554 0.366
35 HB3 ALA 4 HB3 ALA 4 3.522 -5.022 1.662
36 H SER 5 H SER 5 3.069 -0.711 0.529
37 HB2 SER 5 HB2 SER 5 5.226 -1.187 -2.465
38 HB3 SER 5 HB3 SER 5 5.302 0.559 -2.689
39 HB BB9 6 HB BB9 6 1.181 -1.420 -5.468
40 H THR 7 H THR 7 -0.112 1.935 -2.700
41 HA THR 7 HA THR 7 -2.516 1.959 -4.329
42 HB THR 7 HB THR 7 -2.617 0.315 -2.248
43 HG1 THR 7 HG1 THR 7 -4.866 1.978 -2.550
44 HG21 THR 7 HG21 THR 7 -3.677 2.837 -0.983
45 HG22 THR 7 HG22 THR 7 -2.061 2.214 -0.656
46 HG23 THR 7 HG23 THR 7 -3.475 1.245 -0.252
47 H DBU 8 H1 DBU 8 -4.052 3.686 -3.380
48 HB DBU 8 HB1 DBU 8 -3.062 7.605 -3.688
49 HG1 DBU 8 HG1 DBU 8 -1.503 7.066 -5.458
50 HG2 DBU 8 HG2 DBU 8 -2.451 5.607 -5.745
51 HG3 DBU 8 HG3 DBU 8 -1.098 5.568 -4.614
52 HA DCY 9 HA DCY 9 -6.755 6.352 -0.746
53 HB2 DCY 9 HB2 DCY 9 -5.818 8.239 0.277
54 HB3 DCY 9 HB3 DCY 9 -4.275 7.398 0.586
55 H TS9 10 HN1 TS9 10 -4.994 3.864 0.596
56 HA TS9 10 HA TS9 10 -6.634 4.087 3.030
57 HG3 TS9 10 HG3 TS9 10 -4.866 1.540 1.184
58 HG21 TS9 10 HG21 TS9 10 -6.755 1.681 4.204
59 HG22 TS9 10 HG22 TS9 10 -7.570 0.573 3.102
60 HG23 TS9 10 HG23 TS9 10 -8.210 2.198 3.353
61 HG1 TS9 10 HG1 TS9 10 -6.647 2.473 0.017
62 HD2 TS9 10 HD2 TS9 10 -8.989 3.259 0.547
63 HD11 TS9 10 HD11 TS9 10 -8.437 1.127 -0.580
64 HD12 TS9 10 HD12 TS9 10 -9.050 1.036 1.071
65 HD13 TS9 10 HD13 TS9 10 -7.593 0.150 0.622
66 HB BB9 11 HB BB9 11 -2.522 3.845 6.062
67 H THR 12 H THR 12 -1.914 1.458 2.248
68 HA THR 12 HA THR 12 0.692 0.944 3.531
69 HB THR 12 HB THR 12 0.767 -1.194 2.259
70 HG21 THR 12 HG21 THR 12 0.003 -1.208 4.571
71 HG22 THR 12 HG22 THR 12 -0.936 -2.359 3.620
72 HG23 THR 12 HG23 THR 12 -1.633 -0.799 4.055
73 HB BB9 13 HB BB9 13 1.521 3.431 -1.289
74 HC BB9 13 HC BB9 13 3.746 2.067 -1.590
75 H DSN 14 HN DSN 14 4.487 2.402 0.616
76 HA DSN 14 H2 DSN 14 6.235 2.017 -0.885
77 HB2 DSN 14 HB2 DSN 14 5.850 -0.885 -0.094
78 HB3 DSN 14 HB3 DSN 14 7.079 -0.254 -1.194
79 HB BB9 15 HB BB9 15 7.708 1.901 4.434
80 H DHA 16 H DHA 16 10.285 1.188 0.806
81 HB1 DHA 16 HB1 DHA 16 12.596 1.763 3.642
82 HB2 DHA 16 HB2 DHA 16 14.087 1.465 2.559
83 H DHA 17 HN DHA 17 14.636 1.077 0.964
84 HB1 DHA 17 HB1 DHA 17 13.169 0.277 -2.342
85 HB2 DHA 17 HB2 DHA 17 14.862 0.072 -3.102
86 HN1 NH2 18 HT1 DHA 18 18.001 0.355 -1.861
87 HN2 NH2 18 HT2 DHA 18 16.618 0.126 -2.834
Start of MODEL 4
1 HC3 QUA 0 HC3 QUA 0 -0.588 -2.568 -2.115
2 HC8 QUA 0 HC8 QUA 0 -5.630 -1.986 0.592
3 H16 QUA 0 H16 QUA 0 -5.360 -0.002 -0.864
4 HC71 QUA 0 HC71 QUA 0 -7.607 -2.649 -0.923
5 H13 QUA 0 H13 QUA 0 -3.038 -3.167 -4.748
6 H15 QUA 0 H15 QUA 0 -0.775 -3.626 -5.231
7 HC5 QUA 0 HC5 QUA 0 -4.994 -3.314 -4.101
8 H141 QUA 0 H141 QUA 0 -1.689 -5.370 -3.189
9 H142 QUA 0 H142 QUA 0 -2.178 -5.449 -4.882
10 H143 QUA 0 H143 QUA 0 -3.399 -5.306 -3.617
11 HC6 QUA 0 HC6 QUA 0 -7.135 -3.560 -3.174
12 H ILE 1 H ILE 1 -5.515 -4.604 -0.405
13 HA ILE 1 HA ILE 1 -7.216 -3.286 1.306
14 HB ILE 1 HB ILE 1 -8.171 -5.381 2.391
15 HG12 ILE 1 HG12 ILE 1 -7.802 -6.536 -0.382
16 HG13 ILE 1 HG13 ILE 1 -6.776 -6.950 0.986
17 HG21 ILE 1 HG21 ILE 1 -10.178 -5.308 1.047
18 HG22 ILE 1 HG22 ILE 1 -9.283 -4.610 -0.302
19 HG23 ILE 1 HG23 ILE 1 -9.498 -3.686 1.184
20 HD11 ILE 1 HD11 ILE 1 -8.784 -7.773 2.176
21 HD12 ILE 1 HD12 ILE 1 -8.426 -8.656 0.692
22 HD13 ILE 1 HD13 ILE 1 -9.728 -7.465 0.718
23 H ALA 2 H ALA 2 -4.769 -5.534 0.494
24 HA ALA 2 HA ALA 2 -3.248 -4.847 2.797
25 HB1 ALA 2 HB1 ALA 2 -4.603 -6.616 3.779
26 HB2 ALA 2 HB2 ALA 2 -2.921 -7.130 3.637
27 HB3 ALA 2 HB3 ALA 2 -4.122 -7.715 2.486
28 H DHA 3 H DHA 3 -1.201 -4.781 2.242
29 HB1 DHA 3 HB1 DHA 3 -0.604 -6.780 -0.806
30 HB2 DHA 3 HB2 DHA 3 1.002 -5.900 -1.126
31 H ALA 4 H ALA 4 1.888 -4.393 -0.790
32 HA ALA 4 HA ALA 4 2.701 -2.639 1.401
33 HB1 ALA 4 HB1 ALA 4 4.637 -4.583 0.209
34 HB2 ALA 4 HB2 ALA 4 3.594 -5.034 1.559
35 HB3 ALA 4 HB3 ALA 4 4.744 -3.700 1.736
36 H SER 5 H SER 5 3.045 -0.712 0.506
37 HB2 SER 5 HB2 SER 5 5.224 -1.076 -2.486
38 HB3 SER 5 HB3 SER 5 5.257 0.676 -2.679
39 HB BB9 6 HB BB9 6 1.173 -1.384 -5.484
40 H THR 7 H THR 7 -0.128 1.940 -2.694
41 HA THR 7 HA THR 7 -2.462 2.103 -4.408
42 HB THR 7 HB THR 7 -2.674 0.410 -2.333
43 HG1 THR 7 HG1 THR 7 -4.381 0.540 -3.668
44 HG21 THR 7 HG21 THR 7 -3.836 2.942 -1.178
45 HG22 THR 7 HG22 THR 7 -2.263 2.309 -0.702
46 HG23 THR 7 HG23 THR 7 -3.714 1.353 -0.424
47 H DBU 8 H1 DBU 8 -3.959 3.873 -3.451
48 HB DBU 8 HB1 DBU 8 -2.775 7.741 -3.609
49 HG1 DBU 8 HG1 DBU 8 -1.218 7.173 -5.373
50 HG2 DBU 8 HG2 DBU 8 -2.246 5.785 -5.725
51 HG3 DBU 8 HG3 DBU 8 -0.913 5.625 -4.579
52 HA DCY 9 HA DCY 9 -6.547 6.563 -0.722
53 HB2 DCY 9 HB2 DCY 9 -5.552 8.407 0.330
54 HB3 DCY 9 HB3 DCY 9 -4.035 7.514 0.623
55 H TS9 10 HN1 TS9 10 -5.012 3.938 0.524
56 HA TS9 10 HA TS9 10 -6.643 4.211 2.954
57 HG3 TS9 10 HG3 TS9 10 -5.757 0.462 2.243
58 HG21 TS9 10 HG21 TS9 10 -6.946 1.817 4.076
59 HG22 TS9 10 HG22 TS9 10 -7.756 0.755 2.926
60 HG23 TS9 10 HG23 TS9 10 -8.332 2.406 3.159
61 HG1 TS9 10 HG1 TS9 10 -6.593 2.609 -0.100
62 HD2 TS9 10 HD2 TS9 10 -8.945 3.402 1.246
63 HD11 TS9 10 HD11 TS9 10 -7.722 0.361 0.447
64 HD12 TS9 10 HD12 TS9 10 -8.458 1.399 -0.774
65 HD13 TS9 10 HD13 TS9 10 -9.132 1.340 0.853
66 HB BB9 11 HB BB9 11 -2.644 3.728 6.106
67 H THR 12 H THR 12 -1.982 1.425 2.244
68 HA THR 12 HA THR 12 0.625 0.923 3.534
69 HB THR 12 HB THR 12 0.724 -1.221 2.271
70 HG21 THR 12 HG21 THR 12 -1.678 -0.873 4.072
71 HG22 THR 12 HG22 THR 12 -0.029 -1.223 4.592
72 HG23 THR 12 HG23 THR 12 -0.929 -2.414 3.652
73 HB BB9 13 HB BB9 13 1.363 3.364 -1.330
74 HC BB9 13 HC BB9 13 3.672 2.123 -1.554
75 H DSN 14 HN DSN 14 4.371 2.420 0.674
76 HA DSN 14 H2 DSN 14 6.139 2.126 -0.824
77 HB2 DSN 14 HB2 DSN 14 5.841 -0.806 -0.114
78 HB3 DSN 14 HB3 DSN 14 7.050 -0.107 -1.193
79 HB BB9 15 HB BB9 15 7.612 2.024 4.470
80 H DHA 16 H DHA 16 10.148 0.998 0.892
81 HB1 DHA 16 HB1 DHA 16 12.492 1.401 3.732
82 HB2 DHA 16 HB2 DHA 16 13.953 0.966 2.655
83 H DHA 17 HN DHA 17 14.467 0.471 1.075
84 HB1 DHA 17 HB1 DHA 17 12.979 0.098 -2.294
85 HB2 DHA 17 HB2 DHA 17 14.632 -0.364 -3.030
86 HN1 NH2 18 HT1 DHA 17 17.725 -0.740 -1.715
87 HN2 NH2 18 HT2 DHA 17 16.354 -0.648 -2.728
Start of MODEL 5
1 HC3 QUA 0 HC3 QUA 0 -0.569 -2.615 -2.122
2 HC8 QUA 0 HC8 QUA 0 -5.619 -1.949 0.549
3 H16 QUA 0 H16 QUA 0 -6.071 -0.553 -1.889
4 HC71 QUA 0 HC71 QUA 0 -7.592 -2.643 -0.954
5 H13 QUA 0 H13 QUA 0 -3.017 -3.247 -4.753
6 H15 QUA 0 H15 QUA 0 -0.837 -3.547 -5.333
7 HC5 QUA 0 HC5 QUA 0 -4.971 -3.352 -4.118
8 H141 QUA 0 H141 QUA 0 -1.666 -5.417 -3.151
9 H142 QUA 0 H142 QUA 0 -2.155 -5.529 -4.843
10 H143 QUA 0 H143 QUA 0 -3.375 -5.365 -3.580
11 HC6 QUA 0 HC6 QUA 0 -7.116 -3.575 -3.194
12 H ILE 1 H ILE 1 -5.488 -4.577 -0.399
13 HA ILE 1 HA ILE 1 -7.212 -3.254 1.282
14 HB ILE 1 HB ILE 1 -8.217 -5.293 2.370
15 HG12 ILE 1 HG12 ILE 1 -7.624 -6.583 -0.305
16 HG13 ILE 1 HG13 ILE 1 -6.758 -6.945 1.184
17 HG21 ILE 1 HG21 ILE 1 -10.154 -5.311 0.940
18 HG22 ILE 1 HG22 ILE 1 -9.202 -4.716 -0.420
19 HG23 ILE 1 HG23 ILE 1 -9.484 -3.680 0.978
20 HD11 ILE 1 HD11 ILE 1 -8.366 -8.656 0.820
21 HD12 ILE 1 HD12 ILE 1 -9.655 -7.475 0.585
22 HD13 ILE 1 HD13 ILE 1 -8.920 -7.675 2.177
23 H ALA 2 H ALA 2 -4.757 -5.495 0.507
24 HA ALA 2 HA ALA 2 -3.256 -4.824 2.826
25 HB1 ALA 2 HB1 ALA 2 -4.649 -6.595 3.775
26 HB2 ALA 2 HB2 ALA 2 -2.961 -7.095 3.681
27 HB3 ALA 2 HB3 ALA 2 -4.125 -7.692 2.497
28 H DHA 3 H DHA 3 -1.193 -4.797 2.301
29 HB1 DHA 3 HB1 DHA 3 -0.579 -6.812 -0.730
30 HB2 DHA 3 HB2 DHA 3 1.025 -5.931 -1.050
31 H ALA 4 H ALA 4 1.895 -4.420 -0.736
32 HA ALA 4 HA ALA 4 2.684 -2.613 1.419
33 HB1 ALA 4 HB1 ALA 4 3.603 -5.002 1.617
34 HB2 ALA 4 HB2 ALA 4 4.727 -3.646 1.794
35 HB3 ALA 4 HB3 ALA 4 4.658 -4.546 0.276
36 H SER 5 H SER 5 3.054 -0.703 0.505
37 HB2 SER 5 HB2 SER 5 5.171 -1.120 -2.532
38 HB3 SER 5 HB3 SER 5 5.228 0.630 -2.729
39 HB BB9 6 HB BB9 6 1.074 -1.404 -5.448
40 H THR 7 H THR 7 -0.128 1.980 -2.684
41 HA THR 7 HA THR 7 -2.502 2.137 -4.344
42 HB THR 7 HB THR 7 -2.696 0.462 -2.273
43 HG1 THR 7 HG1 THR 7 -4.947 0.857 -2.408
44 HG21 THR 7 HG21 THR 7 -3.717 3.021 -1.047
45 HG22 THR 7 HG22 THR 7 -2.150 2.322 -0.647
46 HG23 THR 7 HG23 THR 7 -3.625 1.420 -0.313
47 H DBU 8 H1 DBU 8 -3.952 3.935 -3.434
48 HB DBU 8 HB1 DBU 8 -2.754 7.801 -3.527
49 HG1 DBU 8 HG1 DBU 8 -0.874 5.708 -4.498
50 HG2 DBU 8 HG2 DBU 8 -1.184 7.257 -5.287
51 HG3 DBU 8 HG3 DBU 8 -2.196 5.861 -5.657
52 HA DCY 9 HA DCY 9 -6.571 6.596 -0.712
53 HB2 DCY 9 HB2 DCY 9 -5.576 8.406 0.396
54 HB3 DCY 9 HB3 DCY 9 -4.073 7.492 0.696
55 H TS9 10 HN1 TS9 10 -4.975 3.972 0.543
56 HA TS9 10 HA TS9 10 -6.660 4.172 2.945
57 HG3 TS9 10 HG3 TS9 10 -4.872 1.629 1.154
58 HG21 TS9 10 HG21 TS9 10 -6.972 1.760 4.016
59 HG22 TS9 10 HG22 TS9 10 -7.760 0.716 2.836
60 HG23 TS9 10 HG23 TS9 10 -8.344 2.360 3.089
61 HG1 TS9 10 HG1 TS9 10 -6.560 2.634 -0.139
62 HD2 TS9 10 HD2 TS9 10 -8.076 4.136 0.008
63 HD11 TS9 10 HD11 TS9 10 -7.679 0.355 0.396
64 HD12 TS9 10 HD12 TS9 10 -8.349 1.377 -0.877
65 HD13 TS9 10 HD13 TS9 10 -9.111 1.334 0.713
66 HB BB9 11 HB BB9 11 -2.677 3.676 6.112
67 H THR 12 H THR 12 -1.956 1.460 2.206
68 HA THR 12 HA THR 12 0.630 0.931 3.526
69 HB THR 12 HB THR 12 0.746 -1.194 2.228
70 HG21 THR 12 HG21 THR 12 -1.647 -0.858 4.044
71 HG22 THR 12 HG22 THR 12 0.000 -1.249 4.542
72 HG23 THR 12 HG23 THR 12 -0.930 -2.402 3.585
73 HB BB9 13 HB BB9 13 1.476 3.468 -1.259
74 HC BB9 13 HC BB9 13 3.692 2.102 -1.589
75 H DSN 14 HN DSN 14 4.443 2.407 0.623
76 HA DSN 14 H2 DSN 14 6.180 2.067 -0.902
77 HB2 DSN 14 HB2 DSN 14 5.834 -0.854 -0.172
78 HB3 DSN 14 HB3 DSN 14 7.035 -0.185 -1.278
79 HB BB9 15 HB BB9 15 7.830 2.164 4.297
80 H DHA 16 H DHA 16 10.038 0.221 0.888
81 HB1 DHA 16 HB1 DHA 16 12.455 0.402 3.691
82 HB2 DHA 16 HB2 DHA 16 13.773 -0.445 2.675
83 H DHA 17 HN DHA 17 14.154 -1.176 1.140
84 HB1 DHA 17 HB1 DHA 17 12.493 -1.718 -2.126
85 HB2 DHA 17 HB2 DHA 17 14.013 -2.551 -2.820
86 HN1 NH2 18 HT1 NH2 18 17.055 -3.263 -1.523
87 HN2 NH2 18 HT2 NH2 18 15.675 -3.079 -2.513
Start of MODEL 6
1 HC3 QUA 0 HC3 QUA 0 -0.575 -2.602 -2.117
2 HC8 QUA 0 HC8 QUA 0 -5.630 -2.022 0.566
3 H16 QUA 0 H16 QUA 0 -7.004 -0.743 -1.206
4 HC71 QUA 0 HC71 QUA 0 -7.597 -2.710 -0.950
5 H13 QUA 0 H13 QUA 0 -3.022 -3.260 -4.748
6 H15 QUA 0 H15 QUA 0 -0.344 -3.807 -4.192
7 HC5 QUA 0 HC5 QUA 0 -4.969 -3.386 -4.113
8 H141 QUA 0 H141 QUA 0 -3.326 -5.393 -3.614
9 H142 QUA 0 H142 QUA 0 -1.629 -5.397 -3.136
10 H143 QUA 0 H143 QUA 0 -2.066 -5.520 -4.840
11 HC6 QUA 0 HC6 QUA 0 -7.111 -3.633 -3.191
12 H ILE 1 H ILE 1 -5.486 -4.634 -0.399
13 HA ILE 1 HA ILE 1 -7.219 -3.336 1.284
14 HB ILE 1 HB ILE 1 -8.179 -5.462 2.340
15 HG12 ILE 1 HG12 ILE 1 -7.802 -6.525 -0.469
16 HG13 ILE 1 HG13 ILE 1 -6.803 -7.002 0.900
17 HG21 ILE 1 HG21 ILE 1 -9.293 -4.599 -0.326
18 HG22 ILE 1 HG22 ILE 1 -9.498 -3.720 1.188
19 HG23 ILE 1 HG23 ILE 1 -10.190 -5.332 1.004
20 HD11 ILE 1 HD11 ILE 1 -9.758 -7.465 0.571
21 HD12 ILE 1 HD12 ILE 1 -8.836 -7.846 2.025
22 HD13 ILE 1 HD13 ILE 1 -8.474 -8.672 0.510
23 H ALA 2 H ALA 2 -4.736 -5.524 0.486
24 HA ALA 2 HA ALA 2 -3.250 -4.846 2.803
25 HB1 ALA 2 HB1 ALA 2 -4.603 -6.608 3.798
26 HB2 ALA 2 HB2 ALA 2 -2.920 -7.118 3.667
27 HB3 ALA 2 HB3 ALA 2 -4.115 -7.719 2.518
28 H DHA 3 H DHA 3 -1.202 -4.775 2.256
29 HB1 DHA 3 HB1 DHA 3 -0.587 -6.809 -0.765
30 HB2 DHA 3 HB2 DHA 3 1.018 -5.928 -1.087
31 H ALA 4 H ALA 4 1.892 -4.422 -0.769
32 HA ALA 4 HA ALA 4 2.685 -2.622 1.391
33 HB1 ALA 4 HB1 ALA 4 3.599 -5.029 1.551
34 HB2 ALA 4 HB2 ALA 4 4.706 -3.668 1.785
35 HB3 ALA 4 HB3 ALA 4 4.675 -4.529 0.244
36 H SER 5 H SER 5 3.072 -0.712 0.493
37 HB2 SER 5 HB2 SER 5 5.187 -1.117 -2.545
38 HB3 SER 5 HB3 SER 5 5.255 0.635 -2.721
39 HB BB9 6 HB BB9 6 1.086 -1.329 -5.478
40 H THR 7 H THR 7 -0.149 1.937 -2.589
41 HA THR 7 HA THR 7 -2.530 2.117 -4.245
42 HB THR 7 HB THR 7 -2.651 0.446 -2.127
43 HG1 THR 7 HG1 THR 7 -4.679 2.140 -3.187
44 HG21 THR 7 HG21 THR 7 -2.257 2.351 -0.530
45 HG22 THR 7 HG22 THR 7 -3.731 1.432 -0.244
46 HG23 THR 7 HG23 THR 7 -3.816 3.007 -1.029
47 H DBU 8 H1 DBU 8 -3.941 3.933 -3.435
48 HB DBU 8 HB1 DBU 8 -2.707 7.779 -3.526
49 HG1 DBU 8 HG1 DBU 8 -2.163 5.834 -5.641
50 HG2 DBU 8 HG2 DBU 8 -0.870 5.619 -4.460
51 HG3 DBU 8 HG3 DBU 8 -1.102 7.185 -5.239
52 HA DCY 9 HA DCY 9 -6.569 6.682 -0.741
53 HB2 DCY 9 HB2 DCY 9 -5.532 8.452 0.392
54 HB3 DCY 9 HB3 DCY 9 -4.068 7.486 0.715
55 H TS9 10 HN1 TS9 10 -4.910 4.074 0.581
56 HA TS9 10 HA TS9 10 -6.644 4.242 2.954
57 HG3 TS9 10 HG3 TS9 10 -5.652 0.597 2.385
58 HG21 TS9 10 HG21 TS9 10 -8.351 2.462 3.064
59 HG22 TS9 10 HG22 TS9 10 -6.997 1.839 4.005
60 HG23 TS9 10 HG23 TS9 10 -7.791 0.810 2.815
61 HG1 TS9 10 HG1 TS9 10 -6.533 2.751 -0.135
62 HD2 TS9 10 HD2 TS9 10 -7.920 4.318 0.137
63 HD11 TS9 10 HD11 TS9 10 -7.639 0.425 0.426
64 HD12 TS9 10 HD12 TS9 10 -8.179 1.397 -0.943
65 HD13 TS9 10 HD13 TS9 10 -9.093 1.414 0.565
66 HB BB9 11 HB BB9 11 -2.653 3.710 6.103
67 H THR 12 H THR 12 -1.957 1.483 2.195
68 HA THR 12 HA THR 12 0.628 0.948 3.514
69 HB THR 12 HB THR 12 0.734 -1.188 2.231
70 HG21 THR 12 HG21 THR 12 -1.667 -0.853 4.037
71 HG22 THR 12 HG22 THR 12 -0.017 -1.193 4.557
72 HG23 THR 12 HG23 THR 12 -0.907 -2.388 3.615
73 HB BB9 13 HB BB9 13 1.481 3.436 -1.301
74 HC BB9 13 HC BB9 13 3.732 2.102 -1.571
75 H DSN 14 HN DSN 14 4.455 2.370 0.654
76 HA DSN 14 H2 DSN 14 6.201 2.045 -0.864
77 HB2 DSN 14 HB2 DSN 14 5.844 -0.886 -0.179
78 HB3 DSN 14 HB3 DSN 14 7.052 -0.202 -1.271
79 HB BB9 15 HB BB9 15 7.752 1.929 4.395
80 H DHA 16 H DHA 16 10.200 0.686 0.823
81 HB1 DHA 16 HB1 DHA 16 12.446 0.424 3.750
82 HB2 DHA 16 HB2 DHA 16 13.916 0.060 2.660
83 H DHA 17 HN DHA 17 14.466 -0.166 1.033
84 HB1 DHA 17 HB1 DHA 17 13.134 0.253 -2.397
85 HB2 DHA 17 HB2 DHA 17 14.780 -0.204 -3.149
86 HN1 NH2 18 HT1 DHA 17 17.761 -1.097 -1.816
87 HN2 NH2 18 HT2 DHA 17 16.458 -0.693 -2.843
Start of MODEL 7
1 HC3 QUA 0 HC3 QUA 0 -0.550 -2.595 -2.076
2 HC8 QUA 0 HC8 QUA 0 -5.618 -1.977 0.570
3 H16 QUA 0 H16 QUA 0 -5.778 -0.440 -1.798
4 HC71 QUA 0 HC71 QUA 0 -7.583 -2.644 -0.962
5 H13 QUA 0 H13 QUA 0 -2.984 -3.233 -4.724
6 H15 QUA 0 H15 QUA 0 -0.910 -3.201 -5.381
7 HC5 QUA 0 HC5 QUA 0 -4.936 -3.343 -4.103
8 H141 QUA 0 H141 QUA 0 -2.081 -5.495 -4.823
9 H142 QUA 0 H142 QUA 0 -3.292 -5.361 -3.549
10 H143 QUA 0 H143 QUA 0 -1.578 -5.378 -3.137
11 HC6 QUA 0 HC6 QUA 0 -7.088 -3.573 -3.199
12 H ILE 1 H ILE 1 -5.504 -4.608 -0.417
13 HA ILE 1 HA ILE 1 -7.181 -3.265 1.289
14 HB ILE 1 HB ILE 1 -8.238 -5.273 2.372
15 HG12 ILE 1 HG12 ILE 1 -7.685 -6.584 -0.303
16 HG13 ILE 1 HG13 ILE 1 -6.830 -6.968 1.186
17 HG21 ILE 1 HG21 ILE 1 -9.214 -4.669 -0.417
18 HG22 ILE 1 HG22 ILE 1 -9.469 -3.631 0.986
19 HG23 ILE 1 HG23 ILE 1 -10.179 -5.243 0.944
20 HD11 ILE 1 HD11 ILE 1 -9.745 -7.409 0.599
21 HD12 ILE 1 HD12 ILE 1 -9.003 -7.646 2.181
22 HD13 ILE 1 HD13 ILE 1 -8.492 -8.632 0.812
23 H ALA 2 H ALA 2 -4.773 -5.544 0.472
24 HA ALA 2 HA ALA 2 -3.257 -4.914 2.797
25 HB1 ALA 2 HB1 ALA 2 -2.970 -7.199 3.613
26 HB2 ALA 2 HB2 ALA 2 -4.137 -7.772 2.421
27 HB3 ALA 2 HB3 ALA 2 -4.657 -6.693 3.716
28 H DHA 3 H DHA 3 -1.213 -4.837 2.242
29 HB1 DHA 3 HB1 DHA 3 -0.592 -6.827 -0.807
30 HB2 DHA 3 HB2 DHA 3 1.009 -5.937 -1.118
31 H ALA 4 H ALA 4 1.900 -4.451 -0.767
32 HA ALA 4 HA ALA 4 2.657 -2.642 1.400
33 HB1 ALA 4 HB1 ALA 4 4.619 -3.710 1.883
34 HB2 ALA 4 HB2 ALA 4 4.729 -4.457 0.287
35 HB3 ALA 4 HB3 ALA 4 3.588 -5.089 1.480
36 H SER 5 H SER 5 3.015 -0.726 0.496
37 HB2 SER 5 HB2 SER 5 5.175 -1.122 -2.518
38 HB3 SER 5 HB3 SER 5 5.236 0.630 -2.698
39 HB BB9 6 HB BB9 6 1.100 -1.372 -5.474
40 H THR 7 H THR 7 -0.130 2.001 -2.703
41 HA THR 7 HA THR 7 -2.491 2.149 -4.385
42 HB THR 7 HB THR 7 -2.701 0.459 -2.339
43 HG1 THR 7 HG1 THR 7 -4.713 0.530 -2.998
44 HG21 THR 7 HG21 THR 7 -2.149 2.307 -0.692
45 HG22 THR 7 HG22 THR 7 -3.606 1.379 -0.360
46 HG23 THR 7 HG23 THR 7 -3.732 2.989 -1.067
47 H DBU 8 H1 DBU 8 -3.983 3.916 -3.421
48 HB DBU 8 HB1 DBU 8 -2.826 7.800 -3.571
49 HG1 DBU 8 HG1 DBU 8 -0.925 5.714 -4.522
50 HG2 DBU 8 HG2 DBU 8 -1.238 7.259 -5.315
51 HG3 DBU 8 HG3 DBU 8 -2.243 5.858 -5.687
52 HA DCY 9 HA DCY 9 -6.636 6.592 -0.759
53 HB2 DCY 9 HB2 DCY 9 -5.659 8.419 0.335
54 HB3 DCY 9 HB3 DCY 9 -4.153 7.519 0.654
55 H TS9 10 HN1 TS9 10 -4.888 4.057 0.588
56 HA TS9 10 HA TS9 10 -6.621 4.213 2.965
57 HG3 TS9 10 HG3 TS9 10 -5.274 0.825 2.595
58 HG21 TS9 10 HG21 TS9 10 -6.855 1.784 4.049
59 HG22 TS9 10 HG22 TS9 10 -7.654 0.732 2.881
60 HG23 TS9 10 HG23 TS9 10 -8.258 2.366 3.156
61 HG1 TS9 10 HG1 TS9 10 -6.551 2.695 -0.105
62 HD2 TS9 10 HD2 TS9 10 -7.984 4.227 0.172
63 HD11 TS9 10 HD11 TS9 10 -7.601 0.364 0.489
64 HD12 TS9 10 HD12 TS9 10 -8.241 1.332 -0.839
65 HD13 TS9 10 HD13 TS9 10 -9.062 1.323 0.722
66 HB BB9 11 HB BB9 11 -2.603 3.789 6.099
67 H THR 12 H THR 12 -1.961 1.442 2.260
68 HA THR 12 HA THR 12 0.644 0.933 3.552
69 HB THR 12 HB THR 12 0.728 -1.218 2.307
70 HG21 THR 12 HG21 THR 12 -0.070 -1.169 4.627
71 HG22 THR 12 HG22 THR 12 -0.927 -2.388 3.687
72 HG23 THR 12 HG23 THR 12 -1.709 -0.852 4.059
73 HB BB9 13 HB BB9 13 1.412 3.385 -1.300
74 HC BB9 13 HC BB9 13 3.683 2.094 -1.563
75 H DSN 14 HN DSN 14 4.419 2.382 0.654
76 HA DSN 14 H2 DSN 14 6.171 2.049 -0.853
77 HB2 DSN 14 HB2 DSN 14 5.811 -0.878 -0.148
78 HB3 DSN 14 HB3 DSN 14 7.027 -0.203 -1.235
79 HB BB9 15 HB BB9 15 7.687 1.867 4.433
80 H DHA 16 H DHA 16 10.184 0.901 0.810
81 HB1 DHA 16 HB1 DHA 16 12.566 1.337 3.609
82 HB2 DHA 16 HB2 DHA 16 14.008 0.853 2.528
83 H DHA 17 HN DHA 17 14.498 0.317 0.953
84 HB1 DHA 17 HB1 DHA 17 12.949 -0.259 -2.361
85 HB2 DHA 17 HB2 DHA 17 14.589 -0.763 -3.099
86 HN1 NH2 18 HT1 DHA 17 17.706 -1.060 -1.814
87 HN2 NH2 18 HT2 DHA 17 16.318 -1.032 -2.807
Start of MODEL 8
1 HC3 QUA 0 HC3 QUA 0 -0.528 -2.579 -2.076
2 HC8 QUA 0 HC8 QUA 0 -5.598 -1.929 0.561
3 H16 QUA 0 H16 QUA 0 -5.475 0.105 -0.494
4 HC71 QUA 0 HC71 QUA 0 -7.560 -2.591 -0.970
5 H13 QUA 0 H13 QUA 0 -2.959 -3.164 -4.737
6 H15 QUA 0 H15 QUA 0 -0.770 -2.192 -4.185
7 HC5 QUA 0 HC5 QUA 0 -4.915 -3.260 -4.124
8 H141 QUA 0 H141 QUA 0 -1.585 -5.352 -3.181
9 H142 QUA 0 H142 QUA 0 -2.117 -5.441 -4.860
10 H143 QUA 0 H143 QUA 0 -3.305 -5.298 -3.564
11 HC6 QUA 0 HC6 QUA 0 -7.069 -3.485 -3.222
12 H ILE 1 H ILE 1 -5.465 -4.537 -0.435
13 HA ILE 1 HA ILE 1 -7.187 -3.245 1.260
14 HB ILE 1 HB ILE 1 -8.215 -5.319 2.289
15 HG12 ILE 1 HG12 ILE 1 -7.731 -6.494 -0.459
16 HG13 ILE 1 HG13 ILE 1 -6.787 -6.919 0.964
17 HG21 ILE 1 HG21 ILE 1 -9.493 -3.633 1.041
18 HG22 ILE 1 HG22 ILE 1 -10.161 -5.251 0.838
19 HG23 ILE 1 HG23 ILE 1 -9.198 -4.527 -0.451
20 HD11 ILE 1 HD11 ILE 1 -8.870 -7.706 2.045
21 HD12 ILE 1 HD12 ILE 1 -8.443 -8.600 0.587
22 HD13 ILE 1 HD13 ILE 1 -9.726 -7.392 0.535
23 H ALA 2 H ALA 2 -4.756 -5.498 0.446
24 HA ALA 2 HA ALA 2 -3.272 -4.902 2.798
25 HB1 ALA 2 HB1 ALA 2 -4.675 -6.682 3.693
26 HB2 ALA 2 HB2 ALA 2 -2.995 -7.207 3.581
27 HB3 ALA 2 HB3 ALA 2 -4.170 -7.748 2.382
28 H DHA 3 H DHA 3 -1.220 -4.821 2.262
29 HB1 DHA 3 HB1 DHA 3 -0.570 -6.811 -0.778
30 HB2 DHA 3 HB2 DHA 3 1.035 -5.925 -1.075
31 H ALA 4 H ALA 4 1.910 -4.438 -0.730
32 HA ALA 4 HA ALA 4 2.656 -2.612 1.423
33 HB1 ALA 4 HB1 ALA 4 4.679 -4.510 0.323
34 HB2 ALA 4 HB2 ALA 4 3.583 -5.014 1.612
35 HB3 ALA 4 HB3 ALA 4 4.674 -3.644 1.864
36 H SER 5 H SER 5 3.052 -0.703 0.510
37 HB2 SER 5 HB2 SER 5 5.160 -1.137 -2.518
38 HB3 SER 5 HB3 SER 5 5.185 0.606 -2.765
39 HB BB9 6 HB BB9 6 1.032 -1.479 -5.419
40 H THR 7 H THR 7 -0.166 1.921 -2.674
41 HA THR 7 HA THR 7 -2.525 2.103 -4.346
42 HB THR 7 HB THR 7 -2.742 0.401 -2.293
43 HG1 THR 7 HG1 THR 7 -4.380 0.883 -3.826
44 HG21 THR 7 HG21 THR 7 -3.819 2.933 -1.062
45 HG22 THR 7 HG22 THR 7 -2.239 2.271 -0.649
46 HG23 THR 7 HG23 THR 7 -3.694 1.330 -0.339
47 H DBU 8 H1 DBU 8 -3.962 3.910 -3.471
48 HB DBU 8 HB1 DBU 8 -2.722 7.758 -3.540
49 HG1 DBU 8 HG1 DBU 8 -1.147 7.189 -5.287
50 HG2 DBU 8 HG2 DBU 8 -2.186 5.817 -5.669
51 HG3 DBU 8 HG3 DBU 8 -0.874 5.630 -4.505
52 HA DCY 9 HA DCY 9 -6.559 6.616 -0.731
53 HB2 DCY 9 HB2 DCY 9 -5.532 8.403 0.386
54 HB3 DCY 9 HB3 DCY 9 -4.049 7.459 0.687
55 H TS9 10 HN1 TS9 10 -4.925 3.999 0.569
56 HA TS9 10 HA TS9 10 -6.641 4.194 2.952
57 HG3 TS9 10 HG3 TS9 10 -5.192 1.324 0.895
58 HG21 TS9 10 HG21 TS9 10 -7.732 0.733 2.859
59 HG22 TS9 10 HG22 TS9 10 -8.316 2.378 3.112
60 HG23 TS9 10 HG23 TS9 10 -6.937 1.778 4.034
61 HG1 TS9 10 HG1 TS9 10 -6.547 2.659 -0.121
62 HD2 TS9 10 HD2 TS9 10 -8.980 3.329 1.100
63 HD11 TS9 10 HD11 TS9 10 -8.280 1.354 -0.870
64 HD12 TS9 10 HD12 TS9 10 -9.095 1.348 0.693
65 HD13 TS9 10 HD13 TS9 10 -7.657 0.361 0.448
66 HB BB9 11 HB BB9 11 -2.652 3.729 6.119
67 H THR 12 H THR 12 -1.962 1.441 2.251
68 HA THR 12 HA THR 12 0.650 0.959 3.541
69 HB THR 12 HB THR 12 0.760 -1.198 2.306
70 HG21 THR 12 HG21 THR 12 -0.853 -2.392 3.705
71 HG22 THR 12 HG22 THR 12 -1.679 -0.875 4.064
72 HG23 THR 12 HG23 THR 12 -0.032 -1.138 4.634
73 HB BB9 13 HB BB9 13 1.371 3.384 -1.326
74 HC BB9 13 HC BB9 13 3.633 2.086 -1.618
75 H DSN 14 HN DSN 14 4.386 2.425 0.589
76 HA DSN 14 H2 DSN 14 6.094 2.113 -0.981
77 HB2 DSN 14 HB2 DSN 14 5.847 -0.800 -0.175
78 HB3 DSN 14 HB3 DSN 14 7.020 -0.125 -1.309
79 HB BB9 15 HB BB9 15 7.795 2.079 4.266
80 H DHA 16 H DHA 16 10.193 1.427 0.513
81 HB1 DHA 16 HB1 DHA 16 12.668 1.965 3.215
82 HB2 DHA 16 HB2 DHA 16 14.090 1.740 2.026
83 H DHA 17 HN DHA 17 14.542 1.446 0.374
84 HB1 DHA 17 HB1 DHA 17 12.867 0.576 -2.812
85 HB2 DHA 17 HB2 DHA 17 14.501 0.497 -3.711
86 HN1 NH2 18 HT1 DHA 17 17.702 1.013 -2.739
87 HN2 NH2 18 HT2 DHA 17 16.261 0.677 -3.592
Start of MODEL 9
1 HC3 QUA 0 HC3 QUA 0 -0.561 -2.572 -2.095
2 HC8 QUA 0 HC8 QUA 0 -5.638 -1.991 0.550
3 H16 QUA 0 H16 QUA 0 -7.044 -0.625 -0.954
4 HC71 QUA 0 HC71 QUA 0 -7.595 -2.650 -0.989
5 H13 QUA 0 H13 QUA 0 -2.994 -3.174 -4.756
6 H15 QUA 0 H15 QUA 0 -1.040 -2.303 -5.003
7 HC5 QUA 0 HC5 QUA 0 -4.944 -3.281 -4.144
8 H141 QUA 0 H141 QUA 0 -3.309 -5.314 -3.606
9 H142 QUA 0 H142 QUA 0 -1.594 -5.342 -3.193
10 H143 QUA 0 H143 QUA 0 -2.097 -5.437 -4.882
11 HC6 QUA 0 HC6 QUA 0 -7.097 -3.530 -3.245
12 H ILE 1 H ILE 1 -5.492 -4.592 -0.466
13 HA ILE 1 HA ILE 1 -7.217 -3.314 1.240
14 HB ILE 1 HB ILE 1 -8.203 -5.436 2.259
15 HG12 ILE 1 HG12 ILE 1 -7.831 -6.495 -0.551
16 HG13 ILE 1 HG13 ILE 1 -6.819 -6.972 0.807
17 HG21 ILE 1 HG21 ILE 1 -9.488 -3.673 1.089
18 HG22 ILE 1 HG22 ILE 1 -10.201 -5.277 0.925
19 HG23 ILE 1 HG23 ILE 1 -9.296 -4.573 -0.415
20 HD11 ILE 1 HD11 ILE 1 -8.499 -8.639 0.430
21 HD12 ILE 1 HD12 ILE 1 -9.777 -7.428 0.518
22 HD13 ILE 1 HD13 ILE 1 -8.832 -7.819 1.955
23 H ALA 2 H ALA 2 -4.775 -5.551 0.410
24 HA ALA 2 HA ALA 2 -3.289 -4.935 2.755
25 HB1 ALA 2 HB1 ALA 2 -4.649 -6.730 3.671
26 HB2 ALA 2 HB2 ALA 2 -2.970 -7.251 3.518
27 HB3 ALA 2 HB3 ALA 2 -4.171 -7.788 2.345
28 H DHA 3 H DHA 3 -1.234 -4.861 2.235
29 HB1 DHA 3 HB1 DHA 3 -0.573 -6.813 -0.828
30 HB2 DHA 3 HB2 DHA 3 1.028 -5.917 -1.114
31 H ALA 4 H ALA 4 1.893 -4.420 -0.753
32 HA ALA 4 HA ALA 4 2.634 -2.623 1.424
33 HB1 ALA 4 HB1 ALA 4 4.611 -3.680 1.912
34 HB2 ALA 4 HB2 ALA 4 4.700 -4.470 0.337
35 HB3 ALA 4 HB3 ALA 4 3.561 -5.057 1.554
36 H SER 5 H SER 5 3.059 -0.711 0.534
37 HB2 SER 5 HB2 SER 5 5.199 -1.143 -2.469
38 HB3 SER 5 HB3 SER 5 5.250 0.604 -2.697
39 HB BB9 6 HB BB9 6 1.135 -1.415 -5.446
40 H THR 7 H THR 7 -0.129 1.951 -2.687
41 HA THR 7 HA THR 7 -2.507 2.046 -4.353
42 HB THR 7 HB THR 7 -2.690 0.385 -2.300
43 HG1 THR 7 HG1 THR 7 -4.376 1.030 -3.800
44 HG21 THR 7 HG21 THR 7 -3.667 2.916 -0.991
45 HG22 THR 7 HG22 THR 7 -2.070 2.242 -0.679
46 HG23 THR 7 HG23 THR 7 -3.509 1.306 -0.289
47 H DBU 8 H1 DBU 8 -4.008 3.812 -3.404
48 HB DBU 8 HB1 DBU 8 -2.893 7.702 -3.662
49 HG1 DBU 8 HG1 DBU 8 -0.983 5.612 -4.588
50 HG2 DBU 8 HG2 DBU 8 -1.323 7.134 -5.413
51 HG3 DBU 8 HG3 DBU 8 -2.317 5.715 -5.738
52 HA DCY 9 HA DCY 9 -6.651 6.525 -0.765
53 HB2 DCY 9 HB2 DCY 9 -5.679 8.393 0.262
54 HB3 DCY 9 HB3 DCY 9 -4.154 7.521 0.576
55 H TS9 10 HN1 TS9 10 -4.969 3.992 0.584
56 HA TS9 10 HA TS9 10 -6.599 4.268 3.019
57 HG3 TS9 10 HG3 TS9 10 -5.785 0.614 1.422
58 HG21 TS9 10 HG21 TS9 10 -7.706 0.820 3.078
59 HG22 TS9 10 HG22 TS9 10 -8.282 2.476 3.270
60 HG23 TS9 10 HG23 TS9 10 -6.887 1.913 4.191
61 HG1 TS9 10 HG1 TS9 10 -6.581 2.637 0.001
62 HD2 TS9 10 HD2 TS9 10 -9.034 3.348 0.700
63 HD11 TS9 10 HD11 TS9 10 -8.364 1.311 -0.661
64 HD12 TS9 10 HD12 TS9 10 -9.047 1.242 0.963
65 HD13 TS9 10 HD13 TS9 10 -7.585 0.333 0.583
66 HB BB9 11 HB BB9 11 -2.501 3.901 6.055
67 H THR 12 H THR 12 -1.970 1.428 2.282
68 HA THR 12 HA THR 12 0.643 0.919 3.552
69 HB THR 12 HB THR 12 0.710 -1.223 2.298
70 HG21 THR 12 HG21 THR 12 -0.051 -1.256 4.592
71 HG22 THR 12 HG22 THR 12 -1.053 -2.356 3.645
72 HG23 THR 12 HG23 THR 12 -1.673 -0.769 4.100
73 HB BB9 13 HB BB9 13 1.453 3.426 -1.259
74 HC BB9 13 HC BB9 13 3.686 2.092 -1.565
75 H DSN 14 HN DSN 14 4.430 2.415 0.644
76 HA DSN 14 H2 DSN 14 6.155 2.078 -0.899
77 HB2 DSN 14 HB2 DSN 14 5.846 -0.831 -0.108
78 HB3 DSN 14 HB3 DSN 14 7.051 -0.174 -1.218
79 HB BB9 15 HB BB9 15 7.778 1.916 4.386
80 H DHA 16 H DHA 16 10.233 1.515 0.632
81 HB1 DHA 16 HB1 DHA 16 12.641 2.275 3.339
82 HB2 DHA 16 HB2 DHA 16 14.090 2.078 2.179
83 H DHA 17 HN DHA 17 14.581 1.713 0.551
84 HB1 DHA 17 HB1 DHA 17 12.992 0.745 -2.652
85 HB2 DHA 17 HB2 DHA 17 14.649 0.654 -3.506
86 HN1 NH2 18 HT1 DHA 17 17.822 1.189 -2.463
87 HN2 NH2 18 HT2 DHA 17 16.404 0.836 -3.346
Start of MODEL 10
1 HC3 QUA 0 HC3 QUA 0 -0.553 -2.577 -2.139
2 HC8 QUA 0 HC8 QUA 0 -5.598 -1.941 0.548
3 H16 QUA 0 H16 QUA 0 -6.927 -0.626 -1.266
4 HC71 QUA 0 HC71 QUA 0 -7.578 -2.574 -0.978
5 H13 QUA 0 H13 QUA 0 -3.018 -3.173 -4.774
6 H15 QUA 0 H15 QUA 0 -0.336 -3.721 -4.187
7 HC5 QUA 0 HC5 QUA 0 -4.959 -3.275 -4.143
8 H141 QUA 0 H141 QUA 0 -3.321 -5.310 -3.599
9 H142 QUA 0 H142 QUA 0 -1.594 -5.345 -3.239
10 H143 QUA 0 H143 QUA 0 -2.148 -5.438 -4.911
11 HC6 QUA 0 HC6 QUA 0 -7.107 -3.493 -3.225
12 H ILE 1 H ILE 1 -5.510 -4.550 -0.445
13 HA ILE 1 HA ILE 1 -7.222 -3.224 1.249
14 HB ILE 1 HB ILE 1 -8.244 -5.271 2.315
15 HG12 ILE 1 HG12 ILE 1 -7.733 -6.533 -0.390
16 HG13 ILE 1 HG13 ILE 1 -6.787 -6.899 1.049
17 HG21 ILE 1 HG21 ILE 1 -10.183 -5.255 0.875
18 HG22 ILE 1 HG22 ILE 1 -9.226 -4.614 -0.460
19 HG23 ILE 1 HG23 ILE 1 -9.511 -3.628 0.974
20 HD11 ILE 1 HD11 ILE 1 -8.426 -8.609 0.727
21 HD12 ILE 1 HD12 ILE 1 -9.721 -7.417 0.635
22 HD13 ILE 1 HD13 ILE 1 -8.861 -7.671 2.154
23 H ALA 2 H ALA 2 -4.800 -5.503 0.454
24 HA ALA 2 HA ALA 2 -3.296 -4.854 2.785
25 HB1 ALA 2 HB1 ALA 2 -4.669 -6.638 3.710
26 HB2 ALA 2 HB2 ALA 2 -2.989 -7.155 3.576
27 HB3 ALA 2 HB3 ALA 2 -4.178 -7.709 2.398
28 H DHA 3 H DHA 3 -1.234 -4.811 2.271
29 HB1 DHA 3 HB1 DHA 3 -0.593 -6.782 -0.782
30 HB2 DHA 3 HB2 DHA 3 1.015 -5.896 -1.075
31 H ALA 4 H ALA 4 1.889 -4.400 -0.726
32 HA ALA 4 HA ALA 4 2.639 -2.588 1.437
33 HB1 ALA 4 HB1 ALA 4 3.555 -5.018 1.604
34 HB2 ALA 4 HB2 ALA 4 4.621 -3.643 1.926
35 HB3 ALA 4 HB3 ALA 4 4.688 -4.469 0.366
36 H SER 5 H SER 5 3.062 -0.686 0.524
37 HB2 SER 5 HB2 SER 5 5.185 -1.153 -2.496
38 HB3 SER 5 HB3 SER 5 5.246 0.593 -2.726
39 HB BB9 6 HB BB9 6 1.097 -1.422 -5.436
40 H THR 7 H THR 7 -0.146 1.910 -2.628
41 HA THR 7 HA THR 7 -2.558 2.014 -4.241
42 HB THR 7 HB THR 7 -2.686 0.308 -2.223
43 HG1 THR 7 HG1 THR 7 -4.417 1.610 -3.677
44 HG21 THR 7 HG21 THR 7 -3.493 1.186 -0.178
45 HG22 THR 7 HG22 THR 7 -3.637 2.813 -0.841
46 HG23 THR 7 HG23 THR 7 -2.045 2.111 -0.562
47 H DBU 8 H1 DBU 8 -3.977 3.810 -3.499
48 HB DBU 8 HB1 DBU 8 -2.832 7.670 -3.636
49 HG1 DBU 8 HG1 DBU 8 -2.298 5.693 -5.725
50 HG2 DBU 8 HG2 DBU 8 -0.973 5.530 -4.571
51 HG3 DBU 8 HG3 DBU 8 -1.257 7.075 -5.377
52 HA DCY 9 HA DCY 9 -6.610 6.557 -0.752
53 HB2 DCY 9 HB2 DCY 9 -5.583 8.369 0.327
54 HB3 DCY 9 HB3 DCY 9 -4.091 7.438 0.630
55 H TS9 10 HN1 TS9 10 -4.937 3.979 0.579
56 HA TS9 10 HA TS9 10 -6.625 4.201 2.981
57 HG3 TS9 10 HG3 TS9 10 -4.744 1.722 1.412
58 HG21 TS9 10 HG21 TS9 10 -7.728 0.747 2.950
59 HG22 TS9 10 HG22 TS9 10 -8.297 2.398 3.195
60 HG23 TS9 10 HG23 TS9 10 -6.907 1.801 4.099
61 HG1 TS9 10 HG1 TS9 10 -6.584 2.652 -0.066
62 HD2 TS9 10 HD2 TS9 10 -8.325 3.682 1.844
63 HD11 TS9 10 HD11 TS9 10 -9.085 1.272 0.788
64 HD12 TS9 10 HD12 TS9 10 -7.622 0.331 0.508
65 HD13 TS9 10 HD13 TS9 10 -8.302 1.310 -0.792
66 HB BB9 11 HB BB9 11 -2.600 3.739 6.099
67 H THR 12 H THR 12 -1.939 1.459 2.218
68 HA THR 12 HA THR 12 0.653 0.933 3.527
69 HB THR 12 HB THR 12 0.761 -1.193 2.233
70 HG21 THR 12 HG21 THR 12 -0.934 -2.387 3.584
71 HG22 THR 12 HG22 THR 12 -1.633 -0.833 4.042
72 HG23 THR 12 HG23 THR 12 0.007 -1.244 4.542
73 HB BB9 13 HB BB9 13 1.515 3.499 -1.236
74 HC BB9 13 HC BB9 13 3.695 2.092 -1.609
75 H DSN 14 HN DSN 14 4.469 2.442 0.584
76 HA DSN 14 H2 DSN 14 6.195 2.062 -0.942
77 HB2 DSN 14 HB2 DSN 14 5.839 -0.839 -0.135
78 HB3 DSN 14 HB3 DSN 14 7.049 -0.205 -1.254
79 HB BB9 15 HB BB9 15 7.806 2.180 4.296
80 H DHA 16 H DHA 16 10.183 0.643 0.790
81 HB1 DHA 16 HB1 DHA 16 12.588 1.028 3.582
82 HB2 DHA 16 HB2 DHA 16 13.991 0.383 2.532
83 H DHA 17 HN DHA 17 14.444 -0.242 0.978
84 HB1 DHA 17 HB1 DHA 17 12.865 -0.811 -2.324
85 HB2 DHA 17 HB2 DHA 17 14.460 -1.478 -3.031
86 HN1 NH2 18 HT1 DHA 17 17.537 -1.987 -1.717
87 HN2 NH2 18 HT2 DHA 17 16.159 -1.880 -2.718
Start of MODEL 11
1 HC3 QUA 0 HC3 QUA 0 -0.572 -2.625 -2.112
2 HC8 QUA 0 HC8 QUA 0 -5.623 -1.975 0.566
3 H16 QUA 0 H16 QUA 0 -7.026 -0.671 -1.066
4 HC71 QUA 0 HC71 QUA 0 -7.597 -2.665 -0.941
5 H13 QUA 0 H13 QUA 0 -3.033 -3.284 -4.733
6 H15 QUA 0 H15 QUA 0 -0.893 -2.253 -4.339
7 HC5 QUA 0 HC5 QUA 0 -4.977 -3.385 -4.099
8 H141 QUA 0 H141 QUA 0 -1.636 -5.424 -3.130
9 H142 QUA 0 H142 QUA 0 -2.151 -5.557 -4.812
10 H143 QUA 0 H143 QUA 0 -3.352 -5.395 -3.532
11 HC6 QUA 0 HC6 QUA 0 -7.120 -3.610 -3.175
12 H ILE 1 H ILE 1 -5.506 -4.612 -0.390
13 HA ILE 1 HA ILE 1 -7.136 -3.250 1.321
14 HB ILE 1 HB ILE 1 -8.285 -5.205 2.397
15 HG12 ILE 1 HG12 ILE 1 -7.748 -6.538 -0.272
16 HG13 ILE 1 HG13 ILE 1 -6.982 -6.984 1.248
17 HG21 ILE 1 HG21 ILE 1 -9.260 -4.624 -0.394
18 HG22 ILE 1 HG22 ILE 1 -9.397 -3.491 0.951
19 HG23 ILE 1 HG23 ILE 1 -10.228 -5.044 1.021
20 HD11 ILE 1 HD11 ILE 1 -9.878 -7.263 0.498
21 HD12 ILE 1 HD12 ILE 1 -9.269 -7.485 2.139
22 HD13 ILE 1 HD13 ILE 1 -8.713 -8.542 0.841
23 H ALA 2 H ALA 2 -4.721 -5.412 0.447
24 HA ALA 2 HA ALA 2 -3.234 -4.930 2.807
25 HB1 ALA 2 HB1 ALA 2 -4.159 -7.762 2.337
26 HB2 ALA 2 HB2 ALA 2 -4.632 -6.726 3.683
27 HB3 ALA 2 HB3 ALA 2 -2.959 -7.261 3.527
28 H DHA 3 H DHA 3 -1.180 -4.872 2.259
29 HB1 DHA 3 HB1 DHA 3 -0.550 -6.841 -0.795
30 HB2 DHA 3 HB2 DHA 3 1.046 -5.942 -1.107
31 H ALA 4 H ALA 4 1.912 -4.432 -0.773
32 HA ALA 4 HA ALA 4 2.672 -2.628 1.397
33 HB1 ALA 4 HB1 ALA 4 4.677 -3.669 1.834
34 HB2 ALA 4 HB2 ALA 4 4.711 -4.486 0.269
35 HB3 ALA 4 HB3 ALA 4 3.607 -5.045 1.530
36 H SER 5 H SER 5 3.066 -0.713 0.512
37 HB2 SER 5 HB2 SER 5 5.209 -1.092 -2.502
38 HB3 SER 5 HB3 SER 5 5.255 0.660 -2.689
39 HB BB9 6 HB BB9 6 1.133 -1.355 -5.472
40 H THR 7 H THR 7 -0.140 1.957 -2.648
41 HA THR 7 HA THR 7 -2.495 2.112 -4.341
42 HB THR 7 HB THR 7 -2.676 0.441 -2.250
43 HG1 THR 7 HG1 THR 7 -4.982 0.924 -2.362
44 HG21 THR 7 HG21 THR 7 -3.684 1.405 -0.330
45 HG22 THR 7 HG22 THR 7 -3.799 2.990 -1.092
46 HG23 THR 7 HG23 THR 7 -2.224 2.342 -0.639
47 H DBU 8 H1 DBU 8 -3.971 3.899 -3.422
48 HB DBU 8 HB1 DBU 8 -2.785 7.767 -3.581
49 HG1 DBU 8 HG1 DBU 8 -2.228 5.824 -5.696
50 HG2 DBU 8 HG2 DBU 8 -0.918 5.639 -4.529
51 HG3 DBU 8 HG3 DBU 8 -1.189 7.198 -5.311
52 HA DCY 9 HA DCY 9 -6.599 6.606 -0.748
53 HB2 DCY 9 HB2 DCY 9 -5.602 8.429 0.335
54 HB3 DCY 9 HB3 DCY 9 -4.104 7.515 0.654
55 H TS9 10 HN1 TS9 10 -4.946 4.022 0.567
56 HA TS9 10 HA TS9 10 -6.627 4.243 2.974
57 HG3 TS9 10 HG3 TS9 10 -4.754 1.744 1.395
58 HG21 TS9 10 HG21 TS9 10 -6.941 1.863 4.083
59 HG22 TS9 10 HG22 TS9 10 -7.746 0.799 2.930
60 HG23 TS9 10 HG23 TS9 10 -8.317 2.455 3.153
61 HG1 TS9 10 HG1 TS9 10 -6.551 2.665 -0.087
62 HD2 TS9 10 HD2 TS9 10 -8.802 3.433 1.485
63 HD11 TS9 10 HD11 TS9 10 -9.069 1.318 0.798
64 HD12 TS9 10 HD12 TS9 10 -7.619 0.374 0.461
65 HD13 TS9 10 HD13 TS9 10 -8.334 1.376 -0.804
66 HB BB9 11 HB BB9 11 -2.602 3.772 6.091
67 H THR 12 H THR 12 -1.977 1.435 2.243
68 HA THR 12 HA THR 12 0.627 0.921 3.531
69 HB THR 12 HB THR 12 0.719 -1.216 2.263
70 HG21 THR 12 HG21 THR 12 -1.693 -0.841 4.046
71 HG22 THR 12 HG22 THR 12 -0.056 -1.231 4.572
72 HG23 THR 12 HG23 THR 12 -0.976 -2.394 3.618
73 HB BB9 13 HB BB9 13 1.423 3.402 -1.300
74 HC BB9 13 HC BB9 13 3.700 2.113 -1.548
75 H DSN 14 HN DSN 14 4.405 2.395 0.683
76 HA DSN 14 H2 DSN 14 6.164 2.095 -0.826
77 HB2 DSN 14 HB2 DSN 14 5.849 -0.840 -0.135
78 HB3 DSN 14 HB3 DSN 14 7.053 -0.142 -1.220
79 HB BB9 15 HB BB9 15 7.709 2.107 4.420
80 H DHA 16 H DHA 16 10.085 0.455 0.969
81 HB1 DHA 16 HB1 DHA 16 12.464 0.779 3.792
82 HB2 DHA 16 HB2 DHA 16 13.848 0.044 2.776
83 H DHA 17 HN DHA 17 14.281 -0.667 1.253
84 HB1 DHA 17 HB1 DHA 17 12.757 -1.101 -2.093
85 HB2 DHA 17 HB2 DHA 17 14.313 -1.885 -2.761
86 HN1 NH2 18 HT1 DHA 17 17.301 -2.646 -1.364
87 HN2 NH2 18 HT2 DHA 17 15.966 -2.420 -2.404
Start of MODEL 12
1 HC3 QUA 0 HC3 QUA 0 -0.573 -2.619 -2.123
2 HC8 QUA 0 HC8 QUA 0 -5.621 -1.932 0.546
3 H16 QUA 0 H16 QUA 0 -5.342 0.026 -0.915
4 HC71 QUA 0 HC71 QUA 0 -7.596 -2.621 -0.957
5 H13 QUA 0 H13 QUA 0 -3.028 -3.283 -4.744
6 H15 QUA 0 H15 QUA 0 -1.034 -2.321 -4.830
7 HC5 QUA 0 HC5 QUA 0 -4.977 -3.369 -4.111
8 H141 QUA 0 H141 QUA 0 -3.366 -5.391 -3.579
9 H142 QUA 0 H142 QUA 0 -1.670 -5.414 -3.096
10 H143 QUA 0 H143 QUA 0 -2.105 -5.557 -4.800
11 HC6 QUA 0 HC6 QUA 0 -7.122 -3.577 -3.187
12 H ILE 1 H ILE 1 -5.510 -4.569 -0.396
13 HA ILE 1 HA ILE 1 -7.165 -3.205 1.300
14 HB ILE 1 HB ILE 1 -8.266 -5.189 2.391
15 HG12 ILE 1 HG12 ILE 1 -7.768 -6.513 -0.286
16 HG13 ILE 1 HG13 ILE 1 -6.897 -6.912 1.189
17 HG21 ILE 1 HG21 ILE 1 -9.463 -3.518 1.010
18 HG22 ILE 1 HG22 ILE 1 -10.210 -5.114 0.968
19 HG23 ILE 1 HG23 ILE 1 -9.235 -4.560 -0.394
20 HD11 ILE 1 HD11 ILE 1 -9.827 -7.298 0.645
21 HD12 ILE 1 HD12 ILE 1 -9.072 -7.534 2.221
22 HD13 ILE 1 HD13 ILE 1 -8.594 -8.542 0.855
23 H ALA 2 H ALA 2 -4.764 -5.450 0.472
24 HA ALA 2 HA ALA 2 -3.266 -4.888 2.819
25 HB1 ALA 2 HB1 ALA 2 -4.180 -7.730 2.398
26 HB2 ALA 2 HB2 ALA 2 -4.676 -6.666 3.714
27 HB3 ALA 2 HB3 ALA 2 -2.998 -7.196 3.593
28 H DHA 3 H DHA 3 -1.231 -4.795 2.251
29 HB1 DHA 3 HB1 DHA 3 -0.585 -6.826 -0.764
30 HB2 DHA 3 HB2 DHA 3 1.016 -5.937 -1.078
31 H ALA 4 H ALA 4 1.889 -4.432 -0.755
32 HA ALA 4 HA ALA 4 2.645 -2.613 1.404
33 HB1 ALA 4 HB1 ALA 4 3.570 -4.997 1.617
34 HB2 ALA 4 HB2 ALA 4 4.687 -3.637 1.803
35 HB3 ALA 4 HB3 ALA 4 4.637 -4.541 0.287
36 H SER 5 H SER 5 3.055 -0.706 0.511
37 HB2 SER 5 HB2 SER 5 5.213 -1.116 -2.493
38 HB3 SER 5 HB3 SER 5 5.287 0.637 -2.668
39 HB BB9 6 HB BB9 6 1.162 -1.354 -5.483
40 H THR 7 H THR 7 -0.095 2.007 -2.713
41 HA THR 7 HA THR 7 -2.471 2.115 -4.375
42 HB THR 7 HB THR 7 -2.629 0.438 -2.301
43 HG1 THR 7 HG1 THR 7 -4.926 0.892 -2.377
44 HG21 THR 7 HG21 THR 7 -2.136 2.321 -0.681
45 HG22 THR 7 HG22 THR 7 -3.582 1.375 -0.346
46 HG23 THR 7 HG23 THR 7 -3.725 2.969 -1.083
47 H DBU 8 H1 DBU 8 -3.976 3.868 -3.419
48 HB DBU 8 HB1 DBU 8 -2.876 7.765 -3.592
49 HG1 DBU 8 HG1 DBU 8 -2.289 5.834 -5.711
50 HG2 DBU 8 HG2 DBU 8 -0.963 5.690 -4.557
51 HG3 DBU 8 HG3 DBU 8 -1.286 7.238 -5.339
52 HA DCY 9 HA DCY 9 -6.641 6.511 -0.732
53 HB2 DCY 9 HB2 DCY 9 -5.692 8.374 0.324
54 HB3 DCY 9 HB3 DCY 9 -4.161 7.512 0.635
55 H TS9 10 HN1 TS9 10 -4.996 3.948 0.556
56 HA TS9 10 HA TS9 10 -6.642 4.173 2.984
57 HG3 TS9 10 HG3 TS9 10 -5.148 1.371 0.931
58 HG21 TS9 10 HG21 TS9 10 -8.270 2.303 3.227
59 HG22 TS9 10 HG22 TS9 10 -6.842 1.768 4.113
60 HG23 TS9 10 HG23 TS9 10 -7.639 0.676 2.982
61 HG1 TS9 10 HG1 TS9 10 -6.620 2.604 -0.061
62 HD2 TS9 10 HD2 TS9 10 -8.793 3.592 0.232
63 HD11 TS9 10 HD11 TS9 10 -7.633 0.296 0.493
64 HD12 TS9 10 HD12 TS9 10 -8.425 1.306 -0.717
65 HD13 TS9 10 HD13 TS9 10 -9.080 1.210 0.917
66 HB BB9 11 HB BB9 11 -2.588 3.793 6.082
67 H THR 12 H THR 12 -1.963 1.458 2.233
68 HA THR 12 HA THR 12 0.638 0.926 3.522
69 HB THR 12 HB THR 12 0.717 -1.205 2.245
70 HG21 THR 12 HG21 THR 12 -0.057 -1.250 4.544
71 HG22 THR 12 HG22 THR 12 -1.020 -2.370 3.579
72 HG23 THR 12 HG23 THR 12 -1.685 -0.801 4.036
73 HB BB9 13 HB BB9 13 1.473 3.431 -1.289
74 HC BB9 13 HC BB9 13 3.733 2.107 -1.550
75 H DSN 14 HN DSN 14 4.438 2.386 0.677
76 HA DSN 14 H2 DSN 14 6.213 2.046 -0.798
77 HB2 DSN 14 HB2 DSN 14 5.826 -0.883 -0.115
78 HB3 DSN 14 HB3 DSN 14 7.057 -0.208 -1.186
79 HB BB9 15 HB BB9 15 7.624 1.875 4.509
80 H DHA 16 H DHA 16 10.178 0.764 0.967
81 HB1 DHA 16 HB1 DHA 16 12.454 0.897 3.888
82 HB2 DHA 16 HB2 DHA 16 13.915 0.398 2.839
83 H DHA 17 HN DHA 17 14.439 -0.089 1.260
84 HB1 DHA 17 HB1 DHA 17 13.077 -0.114 -2.180
85 HB2 DHA 17 HB2 DHA 17 14.696 -0.733 -2.874
86 HN1 NH2 18 HT1 DHA 17 17.650 -1.573 -1.453
87 HN2 NH2 18 HT2 DHA 17 16.355 -1.252 -2.516
Start of MODEL 13
1 HC3 QUA 0 HC3 QUA 0 -0.612 -2.638 -2.150
2 HC8 QUA 0 HC8 QUA 0 -5.645 -1.999 0.557
3 H16 QUA 0 H16 QUA 0 -5.412 -0.031 -0.855
4 HC71 QUA 0 HC71 QUA 0 -7.626 -2.713 -0.929
5 H13 QUA 0 H13 QUA 0 -3.072 -3.309 -4.760
6 H15 QUA 0 H15 QUA 0 -1.103 -2.418 -4.971
7 HC5 QUA 0 HC5 QUA 0 -5.025 -3.433 -4.107
8 H141 QUA 0 H141 QUA 0 -2.240 -5.583 -4.856
9 H142 QUA 0 H142 QUA 0 -3.391 -5.421 -3.530
10 H143 QUA 0 H143 QUA 0 -1.660 -5.466 -3.194
11 HC6 QUA 0 HC6 QUA 0 -7.160 -3.666 -3.164
12 H ILE 1 H ILE 1 -5.516 -4.642 -0.384
13 HA ILE 1 HA ILE 1 -7.181 -3.287 1.321
14 HB ILE 1 HB ILE 1 -8.193 -5.305 2.452
15 HG12 ILE 1 HG12 ILE 1 -7.776 -6.609 -0.246
16 HG13 ILE 1 HG13 ILE 1 -6.797 -6.970 1.170
17 HG21 ILE 1 HG21 ILE 1 -9.491 -3.674 1.148
18 HG22 ILE 1 HG22 ILE 1 -10.169 -5.298 1.045
19 HG23 ILE 1 HG23 ILE 1 -9.234 -4.647 -0.300
20 HD11 ILE 1 HD11 ILE 1 -8.845 -7.704 2.342
21 HD12 ILE 1 HD12 ILE 1 -8.472 -8.660 0.908
22 HD13 ILE 1 HD13 ILE 1 -9.749 -7.447 0.849
23 H ALA 2 H ALA 2 -4.761 -5.558 0.514
24 HA ALA 2 HA ALA 2 -3.238 -4.885 2.823
25 HB1 ALA 2 HB1 ALA 2 -2.904 -7.178 3.631
26 HB2 ALA 2 HB2 ALA 2 -4.109 -7.749 2.476
27 HB3 ALA 2 HB3 ALA 2 -4.584 -6.667 3.785
28 H DHA 3 H DHA 3 -1.189 -4.807 2.274
29 HB1 DHA 3 HB1 DHA 3 -0.548 -6.817 -0.756
30 HB2 DHA 3 HB2 DHA 3 1.045 -5.914 -1.075
31 H ALA 4 H ALA 4 1.901 -4.384 -0.759
32 HA ALA 4 HA ALA 4 2.673 -2.589 1.412
33 HB1 ALA 4 HB1 ALA 4 4.693 -3.630 1.833
34 HB2 ALA 4 HB2 ALA 4 4.682 -4.490 0.291
35 HB3 ALA 4 HB3 ALA 4 3.594 -4.994 1.588
36 H SER 5 H SER 5 3.088 -0.676 0.520
37 HB2 SER 5 HB2 SER 5 5.209 -1.088 -2.502
38 HB3 SER 5 HB3 SER 5 5.249 0.661 -2.718
39 HB BB9 6 HB BB9 6 1.104 -1.387 -5.437
40 H THR 7 H THR 7 -0.126 1.955 -2.635
41 HA THR 7 HA THR 7 -2.486 2.138 -4.313
42 HB THR 7 HB THR 7 -2.674 0.462 -2.218
43 HG1 THR 7 HG1 THR 7 -5.042 1.472 -2.285
44 HG21 THR 7 HG21 THR 7 -3.799 3.015 -1.072
45 HG22 THR 7 HG22 THR 7 -2.223 2.372 -0.614
46 HG23 THR 7 HG23 THR 7 -3.680 1.432 -0.304
47 H DBU 8 H1 DBU 8 -3.922 3.950 -3.433
48 HB DBU 8 HB1 DBU 8 -2.678 7.796 -3.536
49 HG1 DBU 8 HG1 DBU 8 -0.842 5.658 -4.502
50 HG2 DBU 8 HG2 DBU 8 -1.117 7.212 -5.292
51 HG3 DBU 8 HG3 DBU 8 -2.163 5.841 -5.658
52 HA DCY 9 HA DCY 9 -6.506 6.702 -0.714
53 HB2 DCY 9 HB2 DCY 9 -5.447 8.455 0.428
54 HB3 DCY 9 HB3 DCY 9 -3.983 7.477 0.722
55 H TS9 10 HN1 TS9 10 -4.887 4.060 0.584
56 HA TS9 10 HA TS9 10 -6.632 4.240 2.950
57 HG3 TS9 10 HG3 TS9 10 -4.767 1.775 1.314
58 HG21 TS9 10 HG21 TS9 10 -6.972 1.813 3.989
59 HG22 TS9 10 HG22 TS9 10 -7.777 0.799 2.794
60 HG23 TS9 10 HG23 TS9 10 -8.338 2.447 3.074
61 HG1 TS9 10 HG1 TS9 10 -6.555 2.778 -0.143
62 HD2 TS9 10 HD2 TS9 10 -7.910 4.364 0.169
63 HD11 TS9 10 HD11 TS9 10 -8.282 1.491 -0.938
64 HD12 TS9 10 HD12 TS9 10 -9.104 1.436 0.620
65 HD13 TS9 10 HD13 TS9 10 -7.660 0.463 0.353
66 HB BB9 11 HB BB9 11 -2.688 3.601 6.141
67 H THR 12 H THR 12 -1.974 1.460 2.191
68 HA THR 12 HA THR 12 0.612 0.903 3.501
69 HB THR 12 HB THR 12 0.719 -1.209 2.180
70 HG21 THR 12 HG21 THR 12 -1.696 -0.928 3.976
71 HG22 THR 12 HG22 THR 12 -0.044 -1.237 4.511
72 HG23 THR 12 HG23 THR 12 -0.898 -2.441 3.547
73 HB BB9 13 HB BB9 13 1.459 3.470 -1.271
74 HC BB9 13 HC BB9 13 3.697 2.131 -1.579
75 H DSN 14 HN DSN 14 4.423 2.440 0.641
76 HA DSN 14 H2 DSN 14 6.162 2.130 -0.891
77 HB2 DSN 14 HB2 DSN 14 5.872 -0.795 -0.146
78 HB3 DSN 14 HB3 DSN 14 7.063 -0.108 -1.254
79 HB BB9 15 HB BB9 15 7.741 1.727 4.420
80 H DHA 16 H DHA 16 10.198 2.085 0.660
81 HB1 DHA 16 HB1 DHA 16 12.593 2.186 3.479
82 HB2 DHA 16 HB2 DHA 16 14.018 2.553 2.329
83 H DHA 17 HN DHA 17 14.488 2.857 0.688
84 HB1 DHA 17 HB1 DHA 17 12.907 2.929 -2.660
85 HB2 DHA 17 HB2 DHA 17 14.533 3.345 -3.477
86 HN1 NH2 18 HT1 DHA 17 17.660 3.849 -2.279
87 HN2 NH2 18 HT2 DHA 17 16.263 3.667 -3.244
Start of MODEL 14
1 HC3 QUA 0 HC3 QUA 0 -0.463 -2.644 -2.055
2 HC8 QUA 0 HC8 QUA 0 -5.583 -1.865 0.449
3 H16 QUA 0 H16 QUA 0 -6.258 -0.600 -1.984
4 HC71 QUA 0 HC71 QUA 0 -7.515 -2.566 -1.101
5 H13 QUA 0 H13 QUA 0 -2.849 -3.301 -4.746
6 H15 QUA 0 H15 QUA 0 -0.578 -3.745 -5.170
7 HC5 QUA 0 HC5 QUA 0 -4.812 -3.344 -4.177
8 H141 QUA 0 H141 QUA 0 -1.504 -5.426 -3.080
9 H142 QUA 0 H142 QUA 0 -1.981 -5.578 -4.772
10 H143 QUA 0 H143 QUA 0 -3.211 -5.395 -3.521
11 HC6 QUA 0 HC6 QUA 0 -6.986 -3.526 -3.316
12 H ILE 1 H ILE 1 -5.448 -4.519 -0.484
13 HA ILE 1 HA ILE 1 -7.166 -3.149 1.163
14 HB ILE 1 HB ILE 1 -8.207 -5.174 2.262
15 HG12 ILE 1 HG12 ILE 1 -7.707 -6.467 -0.430
16 HG13 ILE 1 HG13 ILE 1 -6.767 -6.830 1.013
17 HG21 ILE 1 HG21 ILE 1 -10.148 -5.135 0.840
18 HG22 ILE 1 HG22 ILE 1 -9.188 -4.559 -0.521
19 HG23 ILE 1 HG23 ILE 1 -9.439 -3.522 0.884
20 HD11 ILE 1 HD11 ILE 1 -8.863 -7.560 2.121
21 HD12 ILE 1 HD12 ILE 1 -8.414 -8.528 0.717
22 HD13 ILE 1 HD13 ILE 1 -9.700 -7.330 0.586
23 H ALA 2 H ALA 2 -4.813 -5.569 0.473
24 HA ALA 2 HA ALA 2 -3.303 -4.845 2.791
25 HB1 ALA 2 HB1 ALA 2 -4.196 -7.705 2.457
26 HB2 ALA 2 HB2 ALA 2 -4.725 -6.597 3.723
27 HB3 ALA 2 HB3 ALA 2 -3.043 -7.117 3.655
28 H DHA 3 H DHA 3 -1.240 -4.815 2.285
29 HB1 DHA 3 HB1 DHA 3 -0.571 -6.868 -0.707
30 HB2 DHA 3 HB2 DHA 3 1.032 -5.983 -1.015
31 H ALA 4 H ALA 4 1.911 -4.496 -0.691
32 HA ALA 4 HA ALA 4 2.612 -2.601 1.422
33 HB1 ALA 4 HB1 ALA 4 4.607 -3.611 1.929
34 HB2 ALA 4 HB2 ALA 4 4.704 -4.438 0.372
35 HB3 ALA 4 HB3 ALA 4 3.578 -5.012 1.606
36 H SER 5 H SER 5 3.019 -0.705 0.498
37 HB2 SER 5 HB2 SER 5 5.118 -1.172 -2.546
38 HB3 SER 5 HB3 SER 5 5.179 0.576 -2.768
39 HB BB9 6 HB BB9 6 1.003 -1.455 -5.441
40 H THR 7 H THR 7 -0.180 1.948 -2.692
41 HA THR 7 HA THR 7 -2.572 2.083 -4.329
42 HB THR 7 HB THR 7 -2.746 0.419 -2.258
43 HG1 THR 7 HG1 THR 7 -4.987 2.053 -2.450
44 HG21 THR 7 HG21 THR 7 -3.722 2.978 -0.996
45 HG22 THR 7 HG22 THR 7 -2.146 2.273 -0.641
46 HG23 THR 7 HG23 THR 7 -3.614 1.374 -0.272
47 H DBU 8 H1 DBU 8 -4.026 3.883 -3.390
48 HB DBU 8 HB1 DBU 8 -2.835 7.754 -3.549
49 HG1 DBU 8 HG1 DBU 8 -2.290 5.792 -5.664
50 HG2 DBU 8 HG2 DBU 8 -0.955 5.661 -4.518
51 HG3 DBU 8 HG3 DBU 8 -1.283 7.200 -5.320
52 HA DCY 9 HA DCY 9 -6.622 6.590 -0.689
53 HB2 DCY 9 HB2 DCY 9 -5.605 8.400 0.401
54 HB3 DCY 9 HB3 DCY 9 -4.106 7.477 0.693
55 H TS9 10 HN1 TS9 10 -4.955 4.000 0.605
56 HA TS9 10 HA TS9 10 -6.640 4.198 3.010
57 HG3 TS9 10 HG3 TS9 10 -5.754 0.445 2.218
58 HG21 TS9 10 HG21 TS9 10 -8.327 2.390 3.158
59 HG22 TS9 10 HG22 TS9 10 -6.953 1.813 4.101
60 HG23 TS9 10 HG23 TS9 10 -7.735 0.744 2.937
61 HG1 TS9 10 HG1 TS9 10 -6.543 2.689 -0.051
62 HD2 TS9 10 HD2 TS9 10 -8.498 3.829 0.052
63 HD11 TS9 10 HD11 TS9 10 -8.251 1.344 -0.830
64 HD12 TS9 10 HD12 TS9 10 -9.015 1.216 0.753
65 HD13 TS9 10 HD13 TS9 10 -7.523 0.337 0.424
66 HB BB9 11 HB BB9 11 -2.615 3.752 6.133
67 H THR 12 H THR 12 -1.944 1.487 2.248
68 HA THR 12 HA THR 12 0.658 0.965 3.538
69 HB THR 12 HB THR 12 0.748 -1.186 2.309
70 HG21 THR 12 HG21 THR 12 -0.074 -1.147 4.615
71 HG22 THR 12 HG22 THR 12 -0.932 -2.359 3.661
72 HG23 THR 12 HG23 THR 12 -1.707 -0.819 4.035
73 HB BB9 13 HB BB9 13 1.424 3.424 -1.305
74 HC BB9 13 HC BB9 13 3.650 2.071 -1.632
75 H DSN 14 HN DSN 14 4.425 2.398 0.568
76 HA DSN 14 H2 DSN 14 6.143 2.037 -0.972
77 HB2 DSN 14 HB2 DSN 14 5.803 -0.874 -0.195
78 HB3 DSN 14 HB3 DSN 14 6.996 -0.222 -1.322
79 HB BB9 15 HB BB9 15 7.768 1.663 4.321
80 H DHA 16 H DHA 16 10.202 1.795 0.532
81 HB1 DHA 16 HB1 DHA 16 12.592 2.293 3.319
82 HB2 DHA 16 HB2 DHA 16 14.033 2.388 2.137
83 H DHA 17 HN DHA 17 14.528 2.310 0.482
84 HB1 DHA 17 HB1 DHA 17 12.952 1.981 -2.853
85 HB2 DHA 17 HB2 DHA 17 14.611 2.072 -3.703
86 HN1 NH2 18 HT1 DHA 17 17.779 2.384 -2.561
87 HN2 NH2 18 HT2 DHA 17 16.364 2.227 -3.503
Start of MODEL 15
1 HC3 QUA 0 HC3 QUA 0 -0.604 -2.572 -2.146
2 HC8 QUA 0 HC8 QUA 0 -5.624 -1.943 0.593
3 H16 QUA 0 H16 QUA 0 -5.373 0.066 -0.746
4 HC71 QUA 0 HC71 QUA 0 -7.617 -2.587 -0.908
5 H13 QUA 0 H13 QUA 0 -3.093 -3.179 -4.752
6 H15 QUA 0 H15 QUA 0 -0.394 -3.644 -4.061
7 HC5 QUA 0 HC5 QUA 0 -5.032 -3.267 -4.105
8 H141 QUA 0 H141 QUA 0 -2.223 -5.452 -4.874
9 H142 QUA 0 H142 QUA 0 -3.404 -5.307 -3.573
10 H143 QUA 0 H143 QUA 0 -1.682 -5.347 -3.200
11 HC6 QUA 0 HC6 QUA 0 -7.169 -3.491 -3.164
12 H ILE 1 H ILE 1 -5.530 -4.552 -0.409
13 HA ILE 1 HA ILE 1 -7.215 -3.245 1.318
14 HB ILE 1 HB ILE 1 -8.207 -5.346 2.365
15 HG12 ILE 1 HG12 ILE 1 -7.846 -6.442 -0.434
16 HG13 ILE 1 HG13 ILE 1 -6.855 -6.921 0.939
17 HG21 ILE 1 HG21 ILE 1 -9.308 -4.494 -0.311
18 HG22 ILE 1 HG22 ILE 1 -9.506 -3.601 1.197
19 HG23 ILE 1 HG23 ILE 1 -10.214 -5.206 1.025
20 HD11 ILE 1 HD11 ILE 1 -8.893 -7.725 2.075
21 HD12 ILE 1 HD12 ILE 1 -8.553 -8.568 0.564
22 HD13 ILE 1 HD13 ILE 1 -9.817 -7.339 0.624
23 H ALA 2 H ALA 2 -4.793 -5.485 0.456
24 HA ALA 2 HA ALA 2 -3.272 -4.876 2.780
25 HB1 ALA 2 HB1 ALA 2 -2.945 -7.178 3.550
26 HB2 ALA 2 HB2 ALA 2 -4.131 -7.737 2.372
27 HB3 ALA 2 HB3 ALA 2 -4.631 -6.684 3.696
28 H DHA 3 H DHA 3 -1.210 -4.839 2.257
29 HB1 DHA 3 HB1 DHA 3 -0.590 -6.779 -0.817
30 HB2 DHA 3 HB2 DHA 3 1.013 -5.888 -1.118
31 H ALA 4 H ALA 4 1.876 -4.374 -0.776
32 HA ALA 4 HA ALA 4 2.680 -2.617 1.411
33 HB1 ALA 4 HB1 ALA 4 4.697 -3.687 1.804
34 HB2 ALA 4 HB2 ALA 4 4.647 -4.553 0.268
35 HB3 ALA 4 HB3 ALA 4 3.568 -5.030 1.583
36 H SER 5 H SER 5 3.100 -0.703 0.520
37 HB2 SER 5 HB2 SER 5 5.248 -1.130 -2.483
38 HB3 SER 5 HB3 SER 5 5.311 0.619 -2.688
39 HB BB9 6 HB BB9 6 1.190 -1.344 -5.481
40 H THR 7 H THR 7 -0.123 1.870 -2.572
41 HA THR 7 HA THR 7 -2.506 2.013 -4.234
42 HB THR 7 HB THR 7 -2.607 0.342 -2.131
43 HG1 THR 7 HG1 THR 7 -4.284 0.657 -3.639
44 HG21 THR 7 HG21 THR 7 -3.760 2.880 -0.976
45 HG22 THR 7 HG22 THR 7 -2.176 2.246 -0.532
46 HG23 THR 7 HG23 THR 7 -3.625 1.299 -0.207
47 H DBU 8 H1 DBU 8 -3.924 3.819 -3.485
48 HB DBU 8 HB1 DBU 8 -2.745 7.679 -3.549
49 HG1 DBU 8 HG1 DBU 8 -1.104 7.109 -5.237
50 HG2 DBU 8 HG2 DBU 8 -2.130 5.734 -5.648
51 HG3 DBU 8 HG3 DBU 8 -0.854 5.552 -4.443
52 HA DCY 9 HA DCY 9 -6.637 6.494 -0.821
53 HB2 DCY 9 HB2 DCY 9 -5.690 8.342 0.264
54 HB3 DCY 9 HB3 DCY 9 -4.188 7.453 0.628
55 H TS9 10 HN1 TS9 10 -4.959 3.960 0.573
56 HA TS9 10 HA TS9 10 -6.639 4.215 2.978
57 HG3 TS9 10 HG3 TS9 10 -5.568 0.928 1.014
58 HG21 TS9 10 HG21 TS9 10 -6.935 1.860 4.137
59 HG22 TS9 10 HG22 TS9 10 -7.742 0.760 3.019
60 HG23 TS9 10 HG23 TS9 10 -8.331 2.411 3.212
61 HG1 TS9 10 HG1 TS9 10 -6.624 2.604 -0.049
62 HD2 TS9 10 HD2 TS9 10 -9.057 3.346 0.603
63 HD11 TS9 10 HD11 TS9 10 -9.127 1.259 0.860
64 HD12 TS9 10 HD12 TS9 10 -7.674 0.303 0.576
65 HD13 TS9 10 HD13 TS9 10 -8.368 1.264 -0.731
66 HB BB9 11 HB BB9 11 -2.585 3.784 6.062
67 H THR 12 H THR 12 -1.949 1.466 2.200
68 HA THR 12 HA THR 12 0.644 0.938 3.511
69 HB THR 12 HB THR 12 0.739 -1.193 2.221
70 HG21 THR 12 HG21 THR 12 -0.964 -2.372 3.576
71 HG22 THR 12 HG22 THR 12 -1.650 -0.813 4.034
72 HG23 THR 12 HG23 THR 12 -0.012 -1.237 4.532
73 HB BB9 13 HB BB9 13 1.519 3.446 -1.289
74 HC BB9 13 HC BB9 13 3.757 2.101 -1.567
75 H DSN 14 HN DSN 14 4.477 2.409 0.651
76 HA DSN 14 H2 DSN 14 6.224 2.065 -0.864
77 HB2 DSN 14 HB2 DSN 14 5.871 -0.851 -0.111
78 HB3 DSN 14 HB3 DSN 14 7.095 -0.193 -1.201
79 HB BB9 15 HB BB9 15 7.747 1.971 4.427
80 H DHA 16 H DHA 16 10.286 1.099 0.805
81 HB1 DHA 16 HB1 DHA 16 12.597 1.234 3.699
82 HB2 DHA 16 HB2 DHA 16 14.079 0.968 2.596
83 H DHA 17 HN DHA 17 14.629 0.752 0.976
84 HB1 DHA 17 HB1 DHA 17 13.177 0.463 -2.419
85 HB2 DHA 17 HB2 DHA 17 14.865 0.217 -3.176
86 HN1 NH2 18 HT1 DHA 17 17.988 0.098 -1.878
87 HN2 NH2 18 HT2 DHA 17 16.610 0.096 -2.887
Start of MODEL 16
1 HC3 QUA 0 HC3 QUA 0 -0.529 -2.612 -2.103
2 HC8 QUA 0 HC8 QUA 0 -5.616 -1.999 0.512
3 H16 QUA 0 H16 QUA 0 -5.502 0.027 -0.566
4 HC71 QUA 0 HC71 QUA 0 -7.567 -2.677 -1.029
5 H13 QUA 0 H13 QUA 0 -2.950 -3.275 -4.759
6 H15 QUA 0 H15 QUA 0 -0.979 -2.839 -5.355
7 HC5 QUA 0 HC5 QUA 0 -4.898 -3.383 -4.151
8 H141 QUA 0 H141 QUA 0 -3.262 -5.397 -3.595
9 H142 QUA 0 H142 QUA 0 -1.562 -5.401 -3.131
10 H143 QUA 0 H143 QUA 0 -2.011 -5.535 -4.831
11 HC6 QUA 0 HC6 QUA 0 -7.053 -3.616 -3.259
12 H ILE 1 H ILE 1 -5.481 -4.623 -0.451
13 HA ILE 1 HA ILE 1 -7.228 -3.296 1.212
14 HB ILE 1 HB ILE 1 -8.158 -5.411 2.305
15 HG12 ILE 1 HG12 ILE 1 -7.817 -6.551 -0.472
16 HG13 ILE 1 HG13 ILE 1 -6.723 -6.932 0.853
17 HG21 ILE 1 HG21 ILE 1 -9.520 -3.741 1.133
18 HG22 ILE 1 HG22 ILE 1 -10.154 -5.372 0.921
19 HG23 ILE 1 HG23 ILE 1 -9.254 -4.599 -0.385
20 HD11 ILE 1 HD11 ILE 1 -8.622 -7.843 2.121
21 HD12 ILE 1 HD12 ILE 1 -8.355 -8.680 0.592
22 HD13 ILE 1 HD13 ILE 1 -9.672 -7.519 0.742
23 H ALA 2 H ALA 2 -4.744 -5.529 0.473
24 HA ALA 2 HA ALA 2 -3.259 -4.803 2.785
25 HB1 ALA 2 HB1 ALA 2 -4.643 -6.554 3.775
26 HB2 ALA 2 HB2 ALA 2 -2.953 -7.052 3.695
27 HB3 ALA 2 HB3 ALA 2 -4.113 -7.683 2.527
28 H DHA 3 H DHA 3 -1.191 -4.779 2.274
29 HB1 DHA 3 HB1 DHA 3 -0.568 -6.817 -0.741
30 HB2 DHA 3 HB2 DHA 3 1.040 -5.942 -1.059
31 H ALA 4 H ALA 4 1.922 -4.448 -0.737
32 HA ALA 4 HA ALA 4 2.685 -2.611 1.403
33 HB1 ALA 4 HB1 ALA 4 4.689 -4.513 0.273
34 HB2 ALA 4 HB2 ALA 4 3.620 -5.003 1.589
35 HB3 ALA 4 HB3 ALA 4 4.720 -3.633 1.805
36 H SER 5 H SER 5 3.054 -0.704 0.492
37 HB2 SER 5 HB2 SER 5 5.165 -1.111 -2.548
38 HB3 SER 5 HB3 SER 5 5.208 0.639 -2.750
39 HB BB9 6 HB BB9 6 1.041 -1.392 -5.457
40 H THR 7 H THR 7 -0.194 1.900 -2.602
41 HA THR 7 HA THR 7 -2.587 2.063 -4.242
42 HB THR 7 HB THR 7 -2.695 0.430 -2.080
43 HG1 THR 7 HG1 THR 7 -4.867 2.078 -2.907
44 HG21 THR 7 HG21 THR 7 -3.898 3.004 -1.059
45 HG22 THR 7 HG22 THR 7 -2.326 2.397 -0.542
46 HG23 THR 7 HG23 THR 7 -3.780 1.454 -0.226
47 H DBU 8 H1 DBU 8 -3.986 3.900 -3.427
48 HB DBU 8 HB1 DBU 8 -2.733 7.736 -3.595
49 HG1 DBU 8 HG1 DBU 8 -1.180 7.107 -5.344
50 HG2 DBU 8 HG2 DBU 8 -2.261 5.761 -5.699
51 HG3 DBU 8 HG3 DBU 8 -0.937 5.549 -4.551
52 HA DCY 9 HA DCY 9 -6.521 6.709 -0.696
53 HB2 DCY 9 HB2 DCY 9 -5.431 8.469 0.409
54 HB3 DCY 9 HB3 DCY 9 -3.971 7.485 0.692
55 H TS9 10 HN1 TS9 10 -4.885 4.078 0.604
56 HA TS9 10 HA TS9 10 -6.627 4.264 2.970
57 HG3 TS9 10 HG3 TS9 10 -5.662 0.895 0.981
58 HG21 TS9 10 HG21 TS9 10 -7.774 0.824 2.821
59 HG22 TS9 10 HG22 TS9 10 -8.335 2.475 3.090
60 HG23 TS9 10 HG23 TS9 10 -6.972 1.843 4.014
61 HG1 TS9 10 HG1 TS9 10 -6.542 2.810 -0.117
62 HD2 TS9 10 HD2 TS9 10 -8.373 4.069 0.001
63 HD11 TS9 10 HD11 TS9 10 -7.597 0.473 0.347
64 HD12 TS9 10 HD12 TS9 10 -8.249 1.501 -0.929
65 HD13 TS9 10 HD13 TS9 10 -9.066 1.406 0.632
66 HB BB9 11 HB BB9 11 -2.686 3.630 6.166
67 H THR 12 H THR 12 -1.957 1.507 2.208
68 HA THR 12 HA THR 12 0.629 0.950 3.515
69 HB THR 12 HB THR 12 0.722 -1.199 2.274
70 HG21 THR 12 HG21 THR 12 -1.718 -0.846 4.022
71 HG22 THR 12 HG22 THR 12 -0.078 -1.162 4.589
72 HG23 THR 12 HG23 THR 12 -0.936 -2.379 3.644
73 HB BB9 13 HB BB9 13 1.400 3.399 -1.337
74 HC BB9 13 HC BB9 13 3.675 2.102 -1.598
75 H DSN 14 HN DSN 14 4.284 0.884 0.951
76 HA DSN 14 H2 DSN 14 6.144 2.092 -0.901
77 HB2 DSN 14 HB2 DSN 14 5.841 -0.842 -0.195
78 HB3 DSN 14 HB3 DSN 14 7.028 -0.146 -1.300
79 HB BB9 15 HB BB9 15 7.688 1.637 4.408
80 H DHA 16 H DHA 16 10.194 1.867 0.671
81 HB1 DHA 16 HB1 DHA 16 12.518 2.323 3.520
82 HB2 DHA 16 HB2 DHA 16 13.980 2.479 2.371
83 H DHA 17 HN DHA 17 14.504 2.487 0.728
84 HB1 DHA 17 HB1 DHA 17 13.043 1.991 -2.639
85 HB2 DHA 17 HB2 DHA 17 14.699 2.265 -3.456
86 HN1 NH2 18 HT1 DHA 17 17.783 2.975 -2.247
87 HN2 NH2 18 HT2 DHA 17 16.421 2.628 -3.218
Start of MODEL 17
1 HC3 QUA 0 HC3 QUA 0 -0.541 -2.650 -2.098
2 HC8 QUA 0 HC8 QUA 0 -5.626 -2.031 0.517
3 H16 QUA 0 H16 QUA 0 -5.451 -0.028 -0.703
4 HC71 QUA 0 HC71 QUA 0 -7.575 -2.748 -1.011
5 H13 QUA 0 H13 QUA 0 -2.958 -3.349 -4.746
6 H15 QUA 0 H15 QUA 0 -0.964 -3.029 -5.380
7 HC5 QUA 0 HC5 QUA 0 -4.909 -3.458 -4.135
8 H141 QUA 0 H141 QUA 0 -1.984 -5.603 -4.797
9 H142 QUA 0 H142 QUA 0 -3.266 -5.466 -3.593
10 H143 QUA 0 H143 QUA 0 -1.577 -5.455 -3.087
11 HC6 QUA 0 HC6 QUA 0 -7.062 -3.697 -3.235
12 H ILE 1 H ILE 1 -5.466 -4.665 -0.421
13 HA ILE 1 HA ILE 1 -7.175 -3.331 1.248
14 HB ILE 1 HB ILE 1 -8.264 -5.320 2.319
15 HG12 ILE 1 HG12 ILE 1 -7.620 -6.668 -0.317
16 HG13 ILE 1 HG13 ILE 1 -6.836 -7.041 1.213
17 HG21 ILE 1 HG21 ILE 1 -9.178 -4.794 -0.504
18 HG22 ILE 1 HG22 ILE 1 -9.435 -3.689 0.846
19 HG23 ILE 1 HG23 ILE 1 -10.171 -5.292 0.866
20 HD11 ILE 1 HD11 ILE 1 -8.477 -8.702 0.820
21 HD12 ILE 1 HD12 ILE 1 -9.711 -7.493 0.469
22 HD13 ILE 1 HD13 ILE 1 -9.086 -7.663 2.109
23 H ALA 2 H ALA 2 -4.733 -5.566 0.469
24 HA ALA 2 HA ALA 2 -3.251 -4.920 2.805
25 HB1 ALA 2 HB1 ALA 2 -4.621 -6.685 3.762
26 HB2 ALA 2 HB2 ALA 2 -2.946 -7.218 3.623
27 HB3 ALA 2 HB3 ALA 2 -4.148 -7.777 2.460
28 H DHA 3 H DHA 3 -1.204 -4.834 2.256
29 HB1 DHA 3 HB1 DHA 3 -0.557 -6.863 -0.760
30 HB2 DHA 3 HB2 DHA 3 1.039 -5.966 -1.079
31 H ALA 4 H ALA 4 1.914 -4.470 -0.749
32 HA ALA 4 HA ALA 4 2.655 -2.632 1.402
33 HB1 ALA 4 HB1 ALA 4 4.688 -3.646 1.816
34 HB2 ALA 4 HB2 ALA 4 4.682 -4.508 0.274
35 HB3 ALA 4 HB3 ALA 4 3.605 -5.024 1.575
36 H SER 5 H SER 5 3.038 -0.718 0.507
37 HB2 SER 5 HB2 SER 5 5.142 -1.117 -2.545
38 HB3 SER 5 HB3 SER 5 5.208 0.635 -2.723
39 HB BB9 6 HB BB9 6 1.026 -1.353 -5.438
40 H THR 7 H THR 7 -0.148 2.039 -2.669
41 HA THR 7 HA THR 7 -2.547 2.161 -4.299
42 HB THR 7 HB THR 7 -2.702 0.528 -2.190
43 HG1 THR 7 HG1 THR 7 -4.866 0.709 -2.486
44 HG21 THR 7 HG21 THR 7 -2.137 2.436 -0.619
45 HG22 THR 7 HG22 THR 7 -3.589 1.520 -0.233
46 HG23 THR 7 HG23 THR 7 -3.725 3.102 -0.999
47 H DBU 8 H1 DBU 8 -3.988 3.971 -3.413
48 HB DBU 8 HB1 DBU 8 -2.816 7.842 -3.587
49 HG1 DBU 8 HG1 DBU 8 -0.950 5.728 -4.552
50 HG2 DBU 8 HG2 DBU 8 -1.254 7.273 -5.347
51 HG3 DBU 8 HG3 DBU 8 -2.281 5.884 -5.699
52 HA DCY 9 HA DCY 9 -6.593 6.694 -0.713
53 HB2 DCY 9 HB2 DCY 9 -5.562 8.488 0.392
54 HB3 DCY 9 HB3 DCY 9 -4.072 7.551 0.681
55 H TS9 10 HN1 TS9 10 -4.932 4.087 0.574
56 HA TS9 10 HA TS9 10 -6.622 4.274 2.977
57 HG3 TS9 10 HG3 TS9 10 -5.650 0.861 1.052
58 HG21 TS9 10 HG21 TS9 10 -6.936 1.879 4.053
59 HG22 TS9 10 HG22 TS9 10 -7.725 0.823 2.884
60 HG23 TS9 10 HG23 TS9 10 -8.313 2.469 3.124
61 HG1 TS9 10 HG1 TS9 10 -6.539 2.761 -0.098
62 HD2 TS9 10 HD2 TS9 10 -8.927 3.394 1.289
63 HD11 TS9 10 HD11 TS9 10 -8.294 1.460 -0.856
64 HD12 TS9 10 HD12 TS9 10 -9.037 1.351 0.739
65 HD13 TS9 10 HD13 TS9 10 -7.570 0.438 0.387
66 HB BB9 11 HB BB9 11 -2.581 3.810 6.077
67 H THR 12 H THR 12 -1.980 1.444 2.242
68 HA THR 12 HA THR 12 0.614 0.910 3.542
69 HB THR 12 HB THR 12 0.700 -1.222 2.271
70 HG21 THR 12 HG21 THR 12 -1.728 -0.823 4.029
71 HG22 THR 12 HG22 THR 12 -0.102 -1.239 4.568
72 HG23 THR 12 HG23 THR 12 -1.029 -2.385 3.602
73 HB BB9 13 HB BB9 13 1.477 3.466 -1.229
74 HC BB9 13 HC BB9 13 3.696 2.102 -1.555
75 H DSN 14 HN DSN 14 4.444 2.370 0.662
76 HA DSN 14 H2 DSN 14 6.179 2.045 -0.866
77 HB2 DSN 14 HB2 DSN 14 5.824 -0.888 -0.190
78 HB3 DSN 14 HB3 DSN 14 7.019 -0.201 -1.292
79 HB BB9 15 HB BB9 15 7.805 1.957 4.359
80 H DHA 16 H DHA 16 10.107 0.397 0.817
81 HB1 DHA 16 HB1 DHA 16 12.461 0.315 3.677
82 HB2 DHA 16 HB2 DHA 16 13.851 -0.283 2.582
83 H DHA 17 HN DHA 17 14.314 -0.713 0.969
84 HB1 DHA 17 HB1 DHA 17 12.751 -0.923 -2.385
85 HB2 DHA 17 HB2 DHA 17 14.354 -1.497 -3.152
86 HN1 NH2 18 HT1 DHA 17 17.439 -2.087 -1.895
87 HN2 NH2 18 HT2 DHA 17 16.055 -1.907 -2.879
Start of MODEL 18
1 HC3 QUA 0 HC3 QUA 0 -0.554 -2.557 -2.106
2 HC8 QUA 0 HC8 QUA 0 -5.623 -1.962 0.546
3 H16 QUA 0 H16 QUA 0 -5.616 0.073 -0.381
4 HC71 QUA 0 HC71 QUA 0 -7.589 -2.611 -0.995
5 H13 QUA 0 H13 QUA 0 -2.990 -3.177 -4.756
6 H15 QUA 0 H15 QUA 0 -0.817 -2.171 -4.230
7 HC5 QUA 0 HC5 QUA 0 -4.938 -3.293 -4.137
8 H141 QUA 0 H141 QUA 0 -2.092 -5.444 -4.867
9 H142 QUA 0 H142 QUA 0 -3.314 -5.311 -3.603
10 H143 QUA 0 H143 QUA 0 -1.602 -5.341 -3.176
11 HC6 QUA 0 HC6 QUA 0 -7.090 -3.528 -3.236
12 H ILE 1 H ILE 1 -5.513 -4.577 -0.455
13 HA ILE 1 HA ILE 1 -7.208 -3.250 1.248
14 HB ILE 1 HB ILE 1 -8.240 -5.298 2.310
15 HG12 ILE 1 HG12 ILE 1 -7.761 -6.532 -0.412
16 HG13 ILE 1 HG13 ILE 1 -6.825 -6.934 1.022
17 HG21 ILE 1 HG21 ILE 1 -9.513 -3.632 1.020
18 HG22 ILE 1 HG22 ILE 1 -10.193 -5.252 0.877
19 HG23 ILE 1 HG23 ILE 1 -9.239 -4.577 -0.443
20 HD11 ILE 1 HD11 ILE 1 -8.484 -8.612 0.689
21 HD12 ILE 1 HD12 ILE 1 -9.761 -7.402 0.585
22 HD13 ILE 1 HD13 ILE 1 -8.925 -7.671 2.114
23 H ALA 2 H ALA 2 -4.803 -5.528 0.427
24 HA ALA 2 HA ALA 2 -3.287 -4.904 2.756
25 HB1 ALA 2 HB1 ALA 2 -2.982 -7.205 3.535
26 HB2 ALA 2 HB2 ALA 2 -4.162 -7.760 2.348
27 HB3 ALA 2 HB3 ALA 2 -4.668 -6.700 3.665
28 H DHA 3 H DHA 3 -1.243 -4.824 2.204
29 HB1 DHA 3 HB1 DHA 3 -0.617 -6.795 -0.854
30 HB2 DHA 3 HB2 DHA 3 0.993 -5.916 -1.150
31 H ALA 4 H ALA 4 1.885 -4.437 -0.788
32 HA ALA 4 HA ALA 4 2.652 -2.656 1.398
33 HB1 ALA 4 HB1 ALA 4 3.554 -5.084 1.525
34 HB2 ALA 4 HB2 ALA 4 4.641 -3.724 1.841
35 HB3 ALA 4 HB3 ALA 4 4.672 -4.537 0.274
36 H SER 5 H SER 5 3.056 -0.742 0.517
37 HB2 SER 5 HB2 SER 5 5.212 -1.144 -2.494
38 HB3 SER 5 HB3 SER 5 5.299 0.608 -2.656
39 HB BB9 6 HB BB9 6 1.156 -1.315 -5.479
40 H THR 7 H THR 7 -0.145 1.941 -2.602
41 HA THR 7 HA THR 7 -2.560 1.989 -4.232
42 HB THR 7 HB THR 7 -2.599 0.408 -2.058
43 HG1 THR 7 HG1 THR 7 -5.000 1.594 -2.177
44 HG21 THR 7 HG21 THR 7 -3.568 1.424 -0.151
45 HG22 THR 7 HG22 THR 7 -3.789 2.960 -0.983
46 HG23 THR 7 HG23 THR 7 -2.169 2.411 -0.562
47 H DBU 8 H1 DBU 8 -4.035 3.773 -3.404
48 HB DBU 8 HB1 DBU 8 -2.967 7.668 -3.685
49 HG1 DBU 8 HG1 DBU 8 -2.356 5.692 -5.747
50 HG2 DBU 8 HG2 DBU 8 -1.047 5.556 -4.572
51 HG3 DBU 8 HG3 DBU 8 -1.344 7.092 -5.389
52 HA DCY 9 HA DCY 9 -6.738 6.463 -0.803
53 HB2 DCY 9 HB2 DCY 9 -5.806 8.358 0.211
54 HB3 DCY 9 HB3 DCY 9 -4.272 7.513 0.553
55 H TS9 10 HN1 TS9 10 -4.950 4.002 0.585
56 HA TS9 10 HA TS9 10 -6.606 4.226 3.009
57 HG3 TS9 10 HG3 TS9 10 -5.163 1.332 0.990
58 HG21 TS9 10 HG21 TS9 10 -6.787 1.841 4.185
59 HG22 TS9 10 HG22 TS9 10 -7.605 0.737 3.082
60 HG23 TS9 10 HG23 TS9 10 -8.219 2.376 3.309
61 HG1 TS9 10 HG1 TS9 10 -6.606 2.598 -0.005
62 HD2 TS9 10 HD2 TS9 10 -8.995 3.218 1.341
63 HD11 TS9 10 HD11 TS9 10 -9.024 1.161 1.018
64 HD12 TS9 10 HD12 TS9 10 -7.558 0.278 0.599
65 HD13 TS9 10 HD13 TS9 10 -8.384 1.243 -0.624
66 HB BB9 11 HB BB9 11 -2.480 3.964 6.020
67 H THR 12 H THR 12 -1.954 1.449 2.273
68 HA THR 12 HA THR 12 0.656 0.934 3.547
69 HB THR 12 HB THR 12 0.710 -1.211 2.298
70 HG21 THR 12 HG21 THR 12 -1.638 -0.692 4.123
71 HG22 THR 12 HG22 THR 12 -0.043 -1.304 4.567
72 HG23 THR 12 HG23 THR 12 -1.137 -2.305 3.612
73 HB BB9 13 HB BB9 13 1.506 3.401 -1.282
74 HC BB9 13 HC BB9 13 3.771 2.081 -1.517
75 H DSN 14 HN DSN 14 4.471 2.330 0.718
76 HA DSN 14 H2 DSN 14 6.239 1.997 -0.768
77 HB2 DSN 14 HB2 DSN 14 5.840 -0.937 -0.119
78 HB3 DSN 14 HB3 DSN 14 7.069 -0.256 -1.187
79 HB BB9 15 HB BB9 15 7.646 1.519 4.561
80 H DHA 16 H DHA 16 10.258 1.308 0.894
81 HB1 DHA 16 HB1 DHA 16 12.540 1.718 3.781
82 HB2 DHA 16 HB2 DHA 16 14.043 1.594 2.681
83 H DHA 17 HN DHA 17 14.612 1.336 1.068
84 HB1 DHA 17 HB1 DHA 17 13.188 1.085 -2.338
85 HB2 DHA 17 HB2 DHA 17 14.886 0.905 -3.094
86 HN1 NH2 18 HT1 DHA 17 18.001 0.794 -1.779
87 HN2 NH2 18 HT2 DHA 17 16.631 0.808 -2.796
Start of MODEL 19
1 HC3 QUA 0 HC3 QUA 0 -0.594 -2.581 -2.141
2 HC8 QUA 0 HC8 QUA 0 -5.625 -1.935 0.576
3 H16 QUA 0 H16 QUA 0 -7.026 -0.623 -1.083
4 HC71 QUA 0 HC71 QUA 0 -7.610 -2.611 -0.920
5 H13 QUA 0 H13 QUA 0 -3.069 -3.176 -4.759
6 H15 QUA 0 H15 QUA 0 -1.096 -2.792 -5.381
7 HC5 QUA 0 HC5 QUA 0 -5.015 -3.287 -4.113
8 H141 QUA 0 H141 QUA 0 -3.416 -5.308 -3.614
9 H142 QUA 0 H142 QUA 0 -1.703 -5.365 -3.197
10 H143 QUA 0 H143 QUA 0 -2.202 -5.455 -4.886
11 HC6 QUA 0 HC6 QUA 0 -7.153 -3.517 -3.174
12 H ILE 1 H ILE 1 -5.502 -4.550 -0.403
13 HA ILE 1 HA ILE 1 -7.166 -3.240 1.318
14 HB ILE 1 HB ILE 1 -8.283 -5.250 2.349
15 HG12 ILE 1 HG12 ILE 1 -7.704 -6.489 -0.356
16 HG13 ILE 1 HG13 ILE 1 -6.945 -6.969 1.157
17 HG21 ILE 1 HG21 ILE 1 -9.441 -3.522 0.981
18 HG22 ILE 1 HG22 ILE 1 -10.221 -5.103 0.948
19 HG23 ILE 1 HG23 ILE 1 -9.248 -4.571 -0.423
20 HD11 ILE 1 HD11 ILE 1 -9.227 -7.547 2.007
21 HD12 ILE 1 HD12 ILE 1 -8.641 -8.546 0.679
22 HD13 ILE 1 HD13 ILE 1 -9.827 -7.280 0.370
23 H ALA 2 H ALA 2 -4.742 -5.429 0.440
24 HA ALA 2 HA ALA 2 -3.255 -4.906 2.796
25 HB1 ALA 2 HB1 ALA 2 -2.968 -7.226 3.540
26 HB2 ALA 2 HB2 ALA 2 -4.159 -7.749 2.349
27 HB3 ALA 2 HB3 ALA 2 -4.646 -6.703 3.683
28 H DHA 3 H DHA 3 -1.199 -4.861 2.274
29 HB1 DHA 3 HB1 DHA 3 -0.557 -6.802 -0.793
30 HB2 DHA 3 HB2 DHA 3 1.042 -5.903 -1.091
31 H ALA 4 H ALA 4 1.892 -4.384 -0.751
32 HA ALA 4 HA ALA 4 2.666 -2.601 1.427
33 HB1 ALA 4 HB1 ALA 4 3.584 -5.043 1.543
34 HB2 ALA 4 HB2 ALA 4 4.638 -3.667 1.904
35 HB3 ALA 4 HB3 ALA 4 4.718 -4.454 0.325
36 H SER 5 H SER 5 3.081 -0.688 0.525
37 HB2 SER 5 HB2 SER 5 5.212 -1.124 -2.491
38 HB3 SER 5 HB3 SER 5 5.262 0.623 -2.711
39 HB BB9 6 HB BB9 6 1.135 -1.405 -5.450
40 H THR 7 H THR 7 -0.134 1.886 -2.613
41 HA THR 7 HA THR 7 -2.512 2.046 -4.276
42 HB THR 7 HB THR 7 -2.660 0.346 -2.219
43 HG1 THR 7 HG1 THR 7 -4.448 0.489 -3.420
44 HG21 THR 7 HG21 THR 7 -3.576 1.257 -0.242
45 HG22 THR 7 HG22 THR 7 -3.746 2.858 -0.960
46 HG23 THR 7 HG23 THR 7 -2.145 2.223 -0.588
47 H DBU 8 H1 DBU 8 -3.935 3.855 -3.475
48 HB DBU 8 HB1 DBU 8 -2.715 7.707 -3.531
49 HG1 DBU 8 HG1 DBU 8 -0.831 5.587 -4.441
50 HG2 DBU 8 HG2 DBU 8 -1.098 7.137 -5.241
51 HG3 DBU 8 HG3 DBU 8 -2.119 5.755 -5.637
52 HA DCY 9 HA DCY 9 -6.605 6.549 -0.800
53 HB2 DCY 9 HB2 DCY 9 -5.628 8.369 0.308
54 HB3 DCY 9 HB3 DCY 9 -4.134 7.456 0.648
55 H TS9 10 HN1 TS9 10 -4.899 4.008 0.594
56 HA TS9 10 HA TS9 10 -6.625 4.217 2.973
57 HG3 TS9 10 HG3 TS9 10 -5.266 0.888 2.691
58 HG21 TS9 10 HG21 TS9 10 -8.306 2.408 3.176
59 HG22 TS9 10 HG22 TS9 10 -6.917 1.819 4.087
60 HG23 TS9 10 HG23 TS9 10 -7.730 0.759 2.937
61 HG1 TS9 10 HG1 TS9 10 -6.581 2.654 -0.080
62 HD2 TS9 10 HD2 TS9 10 -8.985 3.310 1.234
63 HD11 TS9 10 HD11 TS9 10 -8.293 1.309 -0.802
64 HD12 TS9 10 HD12 TS9 10 -9.109 1.321 0.761
65 HD13 TS9 10 HD13 TS9 10 -7.659 0.345 0.532
66 HB BB9 11 HB BB9 11 -2.599 3.749 6.092
67 H THR 12 H THR 12 -1.956 1.446 2.226
68 HA THR 12 HA THR 12 0.642 0.924 3.523
69 HB THR 12 HB THR 12 0.738 -1.204 2.231
70 HG21 THR 12 HG21 THR 12 -0.956 -2.392 3.588
71 HG22 THR 12 HG22 THR 12 -1.652 -0.836 4.045
72 HG23 THR 12 HG23 THR 12 -0.011 -1.248 4.542
73 HB BB9 13 HB BB9 13 1.485 3.464 -1.263
74 HC BB9 13 HC BB9 13 3.703 2.105 -1.588
75 H DSN 14 HN DSN 14 4.450 2.438 0.618
76 HA DSN 14 H2 DSN 14 6.180 2.090 -0.917
77 HB2 DSN 14 HB2 DSN 14 5.854 -0.818 -0.127
78 HB3 DSN 14 HB3 DSN 14 7.063 -0.166 -1.236
79 HB BB9 15 HB BB9 15 7.800 2.162 4.327
80 H DHA 16 H DHA 16 10.208 0.822 0.763
81 HB1 DHA 16 HB1 DHA 16 12.604 1.116 3.574
82 HB2 DHA 16 HB2 DHA 16 14.030 0.616 2.478
83 H DHA 17 HN DHA 17 14.514 0.181 0.869
84 HB1 DHA 17 HB1 DHA 17 12.890 -0.582 -2.368
85 HB2 DHA 17 HB2 DHA 17 14.537 -0.928 -3.174
86 HN1 NH2 18 HT1 DHA 17 17.727 -0.814 -2.058
87 HN2 NH2 18 HT2 DHA 17 16.295 -0.984 -2.971
Start of MODEL 20
1 HC3 QUA 0 HC3 QUA 0 -0.564 -2.644 -2.087
2 HC8 QUA 0 HC8 QUA 0 -5.633 -2.003 0.554
3 H16 QUA 0 H16 QUA 0 -6.253 -0.681 -1.879
4 HC71 QUA 0 HC71 QUA 0 -7.593 -2.712 -0.961
5 H13 QUA 0 H13 QUA 0 -3.001 -3.329 -4.722
6 H15 QUA 0 H15 QUA 0 -0.656 -3.863 -5.075
7 HC5 QUA 0 HC5 QUA 0 -4.950 -3.428 -4.101
8 H141 QUA 0 H141 QUA 0 -3.313 -5.437 -3.515
9 H142 QUA 0 H142 QUA 0 -1.600 -5.448 -3.095
10 H143 QUA 0 H143 QUA 0 -2.095 -5.596 -4.781
11 HC6 QUA 0 HC6 QUA 0 -7.099 -3.658 -3.190
12 H ILE 1 H ILE 1 -5.493 -4.649 -0.403
13 HA ILE 1 HA ILE 1 -7.177 -3.306 1.298
14 HB ILE 1 HB ILE 1 -8.167 -5.368 2.404
15 HG12 ILE 1 HG12 ILE 1 -7.819 -6.580 -0.346
16 HG13 ILE 1 HG13 ILE 1 -6.780 -6.973 1.019
17 HG21 ILE 1 HG21 ILE 1 -9.248 -4.612 -0.308
18 HG22 ILE 1 HG22 ILE 1 -9.480 -3.689 1.177
19 HG23 ILE 1 HG23 ILE 1 -10.162 -5.308 1.030
20 HD11 ILE 1 HD11 ILE 1 -9.747 -7.442 0.855
21 HD12 ILE 1 HD12 ILE 1 -8.727 -7.807 2.246
22 HD13 ILE 1 HD13 ILE 1 -8.481 -8.661 0.723
23 H ALA 2 H ALA 2 -4.761 -5.583 0.496
24 HA ALA 2 HA ALA 2 -3.246 -4.930 2.819
25 HB1 ALA 2 HB1 ALA 2 -4.637 -6.727 3.730
26 HB2 ALA 2 HB2 ALA 2 -2.945 -7.213 3.637
27 HB3 ALA 2 HB3 ALA 2 -4.097 -7.798 2.438
28 H DHA 3 H DHA 3 -1.203 -4.839 2.261
29 HB1 DHA 3 HB1 DHA 3 -0.552 -6.858 -0.762
30 HB2 DHA 3 HB2 DHA 3 1.043 -5.959 -1.075
31 H ALA 4 H ALA 4 1.910 -4.454 -0.746
32 HA ALA 4 HA ALA 4 2.641 -2.614 1.402
33 HB1 ALA 4 HB1 ALA 4 4.681 -4.490 0.297
34 HB2 ALA 4 HB2 ALA 4 3.595 -5.005 1.589
35 HB3 ALA 4 HB3 ALA 4 4.672 -3.622 1.836
36 H SER 5 H SER 5 3.001 -0.708 0.496
37 HB2 SER 5 HB2 SER 5 5.162 -1.109 -2.513
38 HB3 SER 5 HB3 SER 5 5.222 0.642 -2.703
39 HB BB9 6 HB BB9 6 1.079 -1.385 -5.464
40 H THR 7 H THR 7 -0.097 2.075 -2.776
41 HA THR 7 HA THR 7 -2.462 2.221 -4.440
42 HB THR 7 HB THR 7 -2.717 0.520 -2.431
43 HG1 THR 7 HG1 THR 7 -4.857 2.326 -2.671
44 HG21 THR 7 HG21 THR 7 -2.061 2.328 -0.764
45 HG22 THR 7 HG22 THR 7 -3.521 1.413 -0.404
46 HG23 THR 7 HG23 THR 7 -3.645 3.041 -1.069
47 H DBU 8 H1 DBU 8 -3.962 3.974 -3.405
48 HB DBU 8 HB1 DBU 8 -2.826 7.865 -3.584
49 HG1 DBU 8 HG1 DBU 8 -1.276 7.336 -5.364
50 HG2 DBU 8 HG2 DBU 8 -2.280 5.931 -5.715
51 HG3 DBU 8 HG3 DBU 8 -0.935 5.790 -4.583
52 HA DCY 9 HA DCY 9 -6.571 6.642 -0.696
53 HB2 DCY 9 HB2 DCY 9 -5.574 8.464 0.388
54 HB3 DCY 9 HB3 DCY 9 -4.060 7.564 0.672
55 H TS9 10 HN1 TS9 10 -4.958 4.027 0.546
56 HA TS9 10 HA TS9 10 -6.630 4.232 2.957
57 HG3 TS9 10 HG3 TS9 10 -4.719 1.775 1.398
58 HG21 TS9 10 HG21 TS9 10 -6.941 1.837 4.036
59 HG22 TS9 10 HG22 TS9 10 -7.725 0.777 2.865
60 HG23 TS9 10 HG23 TS9 10 -8.316 2.422 3.101
61 HG1 TS9 10 HG1 TS9 10 -6.536 2.707 -0.118
62 HD2 TS9 10 HD2 TS9 10 -8.969 3.459 0.465
63 HD11 TS9 10 HD11 TS9 10 -8.295 1.411 -0.869
64 HD12 TS9 10 HD12 TS9 10 -9.054 1.334 0.720
65 HD13 TS9 10 HD13 TS9 10 -7.597 0.397 0.394
66 HB BB9 11 HB BB9 11 -2.635 3.738 6.110
67 H THR 12 H THR 12 -1.981 1.432 2.248
68 HA THR 12 HA THR 12 0.617 0.909 3.547
69 HB THR 12 HB THR 12 0.711 -1.223 2.271
70 HG21 THR 12 HG21 THR 12 -1.709 -0.861 4.050
71 HG22 THR 12 HG22 THR 12 -0.069 -1.233 4.584
72 HG23 THR 12 HG23 THR 12 -0.972 -2.408 3.629
73 HB BB9 13 HB BB9 13 1.427 3.447 -1.247
74 HC BB9 13 HC BB9 13 3.662 2.112 -1.566
75 H DSN 14 HN DSN 14 4.400 2.404 0.650
76 HA DSN 14 H2 DSN 14 6.147 2.074 -0.864
77 HB2 DSN 14 HB2 DSN 14 5.800 -0.850 -0.143
78 HB3 DSN 14 HB3 DSN 14 7.014 -0.179 -1.234
79 HB BB9 15 HB BB9 15 7.716 2.165 4.364
80 H DHA 16 H DHA 16 10.043 0.344 0.964
81 HB1 DHA 16 HB1 DHA 16 12.382 0.551 3.829
82 HB2 DHA 16 HB2 DHA 16 13.750 -0.242 2.839
83 H DHA 17 HN DHA 17 14.174 -0.989 1.331
84 HB1 DHA 17 HB1 DHA 17 12.770 -1.190 -2.083
85 HB2 DHA 17 HB2 DHA 17 14.270 -2.110 -2.707
86 HN1 NH2 18 HT1 DHA 17 17.086 -3.227 -1.208
87 HN2 NH2 18 HT2 DHA 17 15.835 -2.823 -2.298