NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
5944 |
1i8e   |
5021 | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 1H ACE 1 1HA ACE 1 -12.467 8.746 0.139
2 2H ACE 1 2HA ACE 1 -12.382 7.025 0.511
3 3H ACE 1 3HA ACE 1 -12.603 7.557 -1.155
4 H CYS 2 H CYS 2 -10.327 8.518 1.434
5 HA CYS 2 HA CYS 2 -8.101 8.484 -0.525
6 1HB CYS 2 2HB CYS 2 -8.400 9.346 2.368
7 2HB CYS 2 1HB CYS 2 -6.913 9.530 1.436
8 H TYR 3 H TYR 3 -7.527 6.289 -0.836
9 HA TYR 3 HA TYR 3 -6.385 4.924 1.546
10 1HB TYR 3 2HB TYR 3 -8.896 4.373 0.741
11 2HB TYR 3 1HB TYR 3 -8.009 3.282 -0.323
12 HD1 TYR 3 HD1 TYR 3 -9.373 3.706 2.932
13 HD2 TYR 3 HD2 TYR 3 -6.148 1.821 0.811
14 HE1 TYR 3 HE1 TYR 3 -9.061 2.122 4.815
15 HE2 TYR 3 HE2 TYR 3 -5.836 0.237 2.694
16 HH TYR 3 HH TYR 3 -6.652 0.600 5.554
17 H CYS 4 H CYS 4 -4.607 3.633 1.076
18 HA CYS 4 HA CYS 4 -3.813 3.476 -1.798
19 1HB CYS 4 2HB CYS 4 -2.528 4.567 0.533
20 2HB CYS 4 1HB CYS 4 -1.566 3.211 -0.046
21 H SER 5 H SER 5 -5.035 1.413 -1.800
22 HA SER 5 HA SER 5 -4.105 -0.810 -0.151
23 1HB SER 5 2HB SER 5 -5.766 -0.876 -2.669
24 2HB SER 5 1HB SER 5 -5.790 -2.026 -1.336
25 HG SER 5 HG SER 5 -7.219 -0.787 -0.444
26 H LEU 6 H LEU 6 -3.783 -2.941 -1.751
27 HA LEU 6 HA LEU 6 -1.342 -2.267 -3.342
28 1HB LEU 6 2HB LEU 6 -2.284 -4.533 -1.637
29 2HB LEU 6 1HB LEU 6 -1.170 -4.907 -2.952
30 HG LEU 6 HG LEU 6 -0.603 -2.638 -1.052
31 1HD1 LEU 6 1HD1 LEU 6 0.112 -5.566 -0.699
32 2HD1 LEU 6 2HD1 LEU 6 -0.937 -4.614 0.353
33 3HD1 LEU 6 3HD1 LEU 6 0.785 -4.243 0.255
34 1HD2 LEU 6 1HD2 LEU 6 0.719 -2.776 -3.114
35 2HD2 LEU 6 2HD2 LEU 6 1.113 -4.461 -2.770
36 3HD2 LEU 6 3HD2 LEU 6 1.731 -3.179 -1.729
37 H ARG 7 H ARG 7 -4.370 -2.403 -4.195
38 HA ARG 7 HA ARG 7 -3.987 -4.333 -6.459
39 1HB ARG 7 2HB ARG 7 -6.538 -3.267 -5.202
40 2HB ARG 7 1HB ARG 7 -6.441 -4.475 -6.469
41 1HG ARG 7 2HG ARG 7 -6.695 -5.810 -4.567
42 2HG ARG 7 1HG ARG 7 -4.952 -5.804 -4.792
43 1HD ARG 7 2HD ARG 7 -5.860 -5.406 -2.387
44 2HD ARG 7 1HD ARG 7 -4.617 -4.292 -2.963
45 1HH1 ARG 7 2HH1 ARG 7 -6.845 -4.509 -0.724
46 2HH1 ARG 7 1HH1 ARG 7 -8.568 -4.348 -0.649
47 1HH2 ARG 7 1HH2 ARG 7 -8.831 -2.869 -3.774
48 2HH2 ARG 7 2HH2 ARG 7 -9.692 -3.419 -2.377
49 H GLY 8 H GLY 8 -5.991 -1.447 -5.754
50 1HA GLY 8 2HA GLY 8 -4.793 0.006 -8.004
51 2HA GLY 8 1HA GLY 8 -6.474 -0.464 -8.246
52 H ASP 9 H ASP 9 -5.557 0.257 -4.947
53 HA ASP 9 HA ASP 9 -7.069 2.839 -5.199
54 1HB ASP 9 2HB ASP 9 -6.600 0.906 -2.912
55 2HB ASP 9 1HB ASP 9 -7.460 2.435 -2.739
56 H CYS 10 H CYS 10 -6.082 4.736 -4.535
57 HA CYS 10 HA CYS 10 -4.004 5.107 -2.676
58 1HB CYS 10 2HB CYS 10 -3.133 3.998 -5.249
59 2HB CYS 10 1HB CYS 10 -2.337 5.528 -4.906
60 H TYR 11 H TYR 11 -6.257 6.447 -3.366
61 HA TYR 11 HA TYR 11 -5.284 9.142 -3.869
62 1HB TYR 11 2HB TYR 11 -6.564 9.422 -6.006
63 2HB TYR 11 1HB TYR 11 -5.248 8.262 -6.161
64 HD1 TYR 11 HD1 TYR 11 -8.924 8.533 -5.549
65 HD2 TYR 11 HD2 TYR 11 -5.670 6.023 -6.800
66 HE1 TYR 11 HE1 TYR 11 -10.540 6.788 -6.254
67 HE2 TYR 11 HE2 TYR 11 -7.287 4.279 -7.506
68 HH TYR 11 HH TYR 11 -9.698 3.638 -6.856
69 H CYS 12 H CYS 12 -7.575 10.462 -4.451
70 HA CYS 12 HA CYS 12 -9.575 9.382 -2.498
71 1HB CYS 12 2HB CYS 12 -8.710 12.261 -2.976
72 2HB CYS 12 1HB CYS 12 -9.905 11.738 -1.792
73 1HN NH2 13 1HT CYS 12 -11.803 10.672 -2.891
74 2HN NH2 13 2HT CYS 12 -12.256 10.853 -4.516
Start of MODEL 2
1 1H ACE 1 1HA ACE 1 -11.904 4.037 0.704
2 2H ACE 1 2HA ACE 1 -10.560 2.989 0.251
3 3H ACE 1 3HA ACE 1 -11.889 3.255 -0.877
4 H CYS 2 H CYS 2 -9.764 5.389 1.066
5 HA CYS 2 HA CYS 2 -9.141 6.890 -1.456
6 1HB CYS 2 2HB CYS 2 -9.700 7.927 1.345
7 2HB CYS 2 1HB CYS 2 -9.233 8.932 -0.022
8 H TYR 3 H TYR 3 -7.503 4.853 -0.592
9 HA TYR 3 HA TYR 3 -5.050 6.321 0.224
10 1HB TYR 3 2HB TYR 3 -6.507 4.170 1.698
11 2HB TYR 3 1HB TYR 3 -4.744 4.110 1.715
12 HD1 TYR 3 HD1 TYR 3 -3.431 6.052 2.586
13 HD2 TYR 3 HD2 TYR 3 -7.711 5.864 2.900
14 HE1 TYR 3 HE1 TYR 3 -3.383 7.842 4.300
15 HE2 TYR 3 HE2 TYR 3 -7.663 7.655 4.615
16 HH TYR 3 HH TYR 3 -4.975 8.543 6.268
17 H CYS 4 H CYS 4 -3.131 4.596 0.092
18 HA CYS 4 HA CYS 4 -3.383 3.356 -2.567
19 1HB CYS 4 2HB CYS 4 -1.388 4.700 -1.139
20 2HB CYS 4 1HB CYS 4 -0.837 3.026 -1.177
21 H SER 5 H SER 5 -4.853 1.693 -1.898
22 HA SER 5 HA SER 5 -4.079 -0.317 0.056
23 1HB SER 5 2HB SER 5 -6.271 0.228 -1.869
24 2HB SER 5 1HB SER 5 -6.083 -1.439 -1.334
25 HG SER 5 HG SER 5 -7.009 0.744 0.009
26 H LEU 6 H LEU 6 -4.579 -2.726 -1.087
27 HA LEU 6 HA LEU 6 -2.210 -3.105 -2.815
28 1HB LEU 6 2HB LEU 6 -4.056 -4.888 -1.225
29 2HB LEU 6 1HB LEU 6 -2.794 -5.543 -2.270
30 HG LEU 6 HG LEU 6 -2.280 -3.517 -0.077
31 1HD1 LEU 6 1HD1 LEU 6 -3.044 -5.596 0.937
32 2HD1 LEU 6 2HD1 LEU 6 -1.298 -5.464 1.148
33 3HD1 LEU 6 3HD1 LEU 6 -1.958 -6.532 -0.091
34 1HD2 LEU 6 1HD2 LEU 6 -0.567 -5.126 -1.971
35 2HD2 LEU 6 2HD2 LEU 6 0.086 -4.516 -0.451
36 3HD2 LEU 6 3HD2 LEU 6 -0.529 -3.391 -1.662
37 H ARG 7 H ARG 7 -5.283 -2.310 -3.563
38 HA ARG 7 HA ARG 7 -5.672 -4.344 -5.707
39 1HB ARG 7 2HB ARG 7 -7.408 -1.955 -5.023
40 2HB ARG 7 1HB ARG 7 -7.879 -3.407 -5.891
41 1HG ARG 7 2HG ARG 7 -8.202 -4.615 -3.981
42 2HG ARG 7 1HG ARG 7 -6.847 -3.871 -3.142
43 1HD ARG 7 2HD ARG 7 -9.573 -2.610 -3.602
44 2HD ARG 7 1HD ARG 7 -8.916 -3.166 -2.053
45 1HH1 ARG 7 1HH2 ARG 7 -8.463 -0.987 -0.482
46 2HH1 ARG 7 2HH2 ARG 7 -9.287 0.510 -0.763
47 1HH2 ARG 7 2HH1 ARG 7 -8.867 0.400 -4.204
48 2HH2 ARG 7 1HH1 ARG 7 -9.517 1.296 -2.870
49 H GLY 8 H GLY 8 -4.703 -1.029 -5.173
50 1HA GLY 8 2HA GLY 8 -3.195 -0.221 -7.083
51 2HA GLY 8 1HA GLY 8 -4.578 -0.574 -8.117
52 H ASP 9 H ASP 9 -5.080 0.795 -4.885
53 HA ASP 9 HA ASP 9 -6.133 3.262 -6.211
54 1HB ASP 9 2HB ASP 9 -7.281 1.595 -4.455
55 2HB ASP 9 1HB ASP 9 -6.451 2.639 -3.301
56 H CYS 10 H CYS 10 -5.926 5.116 -4.246
57 HA CYS 10 HA CYS 10 -3.563 5.307 -2.720
58 1HB CYS 10 2HB CYS 10 -2.898 5.288 -5.403
59 2HB CYS 10 1HB CYS 10 -2.976 7.007 -5.044
60 H TYR 11 H TYR 11 -5.916 7.005 -4.656
61 HA TYR 11 HA TYR 11 -5.876 9.200 -2.618
62 1HB TYR 11 2HB TYR 11 -6.437 10.720 -4.513
63 2HB TYR 11 1HB TYR 11 -4.893 9.904 -4.757
64 HD1 TYR 11 HD1 TYR 11 -4.641 8.151 -6.439
65 HD2 TYR 11 HD2 TYR 11 -8.413 10.113 -5.831
66 HE1 TYR 11 HE1 TYR 11 -5.474 7.209 -8.575
67 HE2 TYR 11 HE2 TYR 11 -9.247 9.170 -7.968
68 HH TYR 11 HH TYR 11 -7.926 8.319 -10.238
69 H CYS 12 H CYS 12 -8.033 10.502 -2.814
70 HA CYS 12 HA CYS 12 -10.250 8.561 -2.547
71 1HB CYS 12 2HB CYS 12 -9.460 10.584 -1.011
72 2HB CYS 12 1HB CYS 12 -10.444 11.527 -2.121
73 1HN NH2 13 1HT CYS 12 -10.141 8.326 -5.100
74 2HN NH2 13 2HT CYS 12 -11.070 9.429 -5.995
Start of MODEL 3
1 1H ACE 1 1HA ACE 1 -9.605 8.726 4.661
2 2H ACE 1 2HA ACE 1 -10.645 9.873 3.817
3 3H ACE 1 3HA ACE 1 -9.133 10.420 4.541
4 H CYS 2 H CYS 2 -7.787 7.891 3.582
5 HA CYS 2 HA CYS 2 -7.408 8.743 0.732
6 1HB CYS 2 2HB CYS 2 -5.669 8.060 3.001
7 2HB CYS 2 1HB CYS 2 -5.227 7.198 1.529
8 H TYR 3 H TYR 3 -7.081 7.016 -0.850
9 HA TYR 3 HA TYR 3 -8.185 4.372 0.039
10 1HB TYR 3 2HB TYR 3 -8.971 6.300 -1.996
11 2HB TYR 3 1HB TYR 3 -8.628 4.735 -2.731
12 HD1 TYR 3 HD1 TYR 3 -10.313 6.071 0.355
13 HD2 TYR 3 HD2 TYR 3 -10.397 3.243 -2.876
14 HE1 TYR 3 HE1 TYR 3 -12.490 5.207 1.169
15 HE2 TYR 3 HE2 TYR 3 -12.573 2.378 -2.062
16 HH TYR 3 HH TYR 3 -13.724 2.413 0.493
17 H CYS 4 H CYS 4 -5.451 4.736 0.197
18 HA CYS 4 HA CYS 4 -4.248 3.705 -2.304
19 1HB CYS 4 2HB CYS 4 -3.368 4.993 0.217
20 2HB CYS 4 1HB CYS 4 -2.240 3.819 -0.457
21 H SER 5 H SER 5 -4.974 1.568 -2.458
22 HA SER 5 HA SER 5 -4.498 -0.241 -0.134
23 1HB SER 5 2HB SER 5 -6.022 -0.681 -2.705
24 2HB SER 5 1HB SER 5 -6.104 -1.666 -1.248
25 HG SER 5 HG SER 5 -7.512 -0.309 -0.500
26 H LEU 6 H LEU 6 -4.335 -2.633 -1.537
27 HA LEU 6 HA LEU 6 -1.587 -2.439 -2.668
28 1HB LEU 6 2HB LEU 6 -3.272 -4.719 -1.596
29 2HB LEU 6 1HB LEU 6 -1.613 -4.896 -2.167
30 HG LEU 6 HG LEU 6 -2.093 -2.741 -0.176
31 1HD1 LEU 6 1HD1 LEU 6 -1.858 -4.502 1.665
32 2HD1 LEU 6 2HD1 LEU 6 -2.314 -5.692 0.446
33 3HD1 LEU 6 3HD1 LEU 6 -3.437 -4.405 0.884
34 1HD2 LEU 6 1HD2 LEU 6 0.133 -3.439 -1.221
35 2HD2 LEU 6 2HD2 LEU 6 0.007 -4.921 -0.273
36 3HD2 LEU 6 3HD2 LEU 6 0.108 -3.359 0.541
37 H ARG 7 H ARG 7 -4.869 -3.319 -3.600
38 HA ARG 7 HA ARG 7 -4.121 -4.845 -5.950
39 1HB ARG 7 2HB ARG 7 -6.468 -4.916 -6.340
40 2HB ARG 7 1HB ARG 7 -6.304 -4.862 -4.590
41 1HG ARG 7 2HG ARG 7 -6.412 -2.190 -5.195
42 2HG ARG 7 1HG ARG 7 -7.462 -2.867 -6.438
43 1HD ARG 7 2HD ARG 7 -8.968 -2.539 -4.659
44 2HD ARG 7 1HD ARG 7 -8.483 -4.228 -4.406
45 1HH1 ARG 7 2HH1 ARG 7 -9.760 -1.874 -2.722
46 2HH1 ARG 7 1HH1 ARG 7 -9.915 -2.450 -1.096
47 1HH2 ARG 7 1HH2 ARG 7 -6.822 -4.016 -1.075
48 2HH2 ARG 7 2HH2 ARG 7 -8.252 -3.664 -0.164
49 H GLY 8 H GLY 8 -4.159 -1.460 -5.278
50 1HA GLY 8 2HA GLY 8 -2.888 -0.284 -7.208
51 2HA GLY 8 1HA GLY 8 -4.240 -0.832 -8.191
52 H ASP 9 H ASP 9 -5.439 -0.037 -5.106
53 HA ASP 9 HA ASP 9 -6.727 2.372 -6.160
54 1HB ASP 9 2HB ASP 9 -6.644 1.049 -3.428
55 2HB ASP 9 1HB ASP 9 -7.718 2.380 -3.853
56 H CYS 10 H CYS 10 -6.470 4.520 -5.196
57 HA CYS 10 HA CYS 10 -4.713 5.360 -3.206
58 1HB CYS 10 2HB CYS 10 -3.351 4.488 -5.657
59 2HB CYS 10 1HB CYS 10 -2.961 6.155 -5.257
60 H TYR 11 H TYR 11 -7.168 6.110 -4.469
61 HA TYR 11 HA TYR 11 -6.504 8.834 -5.511
62 1HB TYR 11 2HB TYR 11 -8.904 8.673 -6.433
63 2HB TYR 11 1HB TYR 11 -7.714 7.624 -7.192
64 HD1 TYR 11 HD1 TYR 11 -7.697 5.193 -6.731
65 HD2 TYR 11 HD2 TYR 11 -10.718 7.769 -5.089
66 HE1 TYR 11 HE1 TYR 11 -9.095 3.216 -6.199
67 HE2 TYR 11 HE2 TYR 11 -12.111 5.790 -4.552
68 HH TYR 11 HH TYR 11 -10.892 2.584 -4.711
69 H CYS 12 H CYS 12 -6.195 9.260 -3.175
70 HA CYS 12 HA CYS 12 -8.049 8.989 -1.132
71 1HB CYS 12 2HB CYS 12 -6.216 11.332 -1.754
72 2HB CYS 12 1HB CYS 12 -6.923 11.007 -0.172
73 1HN NH2 13 1HT CYS 12 -9.790 10.399 -0.309
74 2HN NH2 13 2HT CYS 12 -10.583 11.510 -1.316
Start of MODEL 4
1 1H ACE 1 1HA ACE 1 -12.677 7.756 2.494
2 2H ACE 1 2HA ACE 1 -13.405 8.597 1.125
3 3H ACE 1 3HA ACE 1 -12.434 9.491 2.295
4 H CYS 2 H CYS 2 -10.106 8.490 2.524
5 HA CYS 2 HA CYS 2 -8.955 8.406 -0.202
6 1HB CYS 2 2HB CYS 2 -7.641 8.403 2.538
7 2HB CYS 2 1HB CYS 2 -6.851 8.758 1.007
8 H TYR 3 H TYR 3 -7.644 6.630 -0.944
9 HA TYR 3 HA TYR 3 -7.592 4.178 0.739
10 1HB TYR 3 2HB TYR 3 -8.798 4.442 -2.021
11 2HB TYR 3 1HB TYR 3 -8.561 2.911 -1.180
12 HD1 TYR 3 HD1 TYR 3 -9.749 2.484 0.994
13 HD2 TYR 3 HD2 TYR 3 -10.621 5.889 -1.476
14 HE1 TYR 3 HE1 TYR 3 -11.893 2.809 2.199
15 HE2 TYR 3 HE2 TYR 3 -12.764 6.214 -0.271
16 HH TYR 3 HH TYR 3 -13.462 5.086 2.574
17 H CYS 4 H CYS 4 -5.512 3.500 0.734
18 HA CYS 4 HA CYS 4 -4.038 3.594 -1.853
19 1HB CYS 4 2HB CYS 4 -3.522 5.128 0.408
20 2HB CYS 4 1HB CYS 4 -2.392 3.793 0.575
21 H SER 5 H SER 5 -4.485 1.401 -2.233
22 HA SER 5 HA SER 5 -3.094 -0.498 -0.405
23 1HB SER 5 2HB SER 5 -5.800 -0.302 -0.795
24 2HB SER 5 1HB SER 5 -5.356 -1.534 -1.973
25 HG SER 5 HG SER 5 -5.793 -2.438 0.078
26 H LEU 6 H LEU 6 -1.910 -2.151 -1.404
27 HA LEU 6 HA LEU 6 -1.066 -1.635 -4.131
28 1HB LEU 6 2HB LEU 6 0.437 -3.564 -3.685
29 2HB LEU 6 1HB LEU 6 0.482 -2.386 -2.374
30 HG LEU 6 HG LEU 6 -1.652 -4.294 -1.939
31 1HD1 LEU 6 1HD1 LEU 6 1.097 -5.373 -2.542
32 2HD1 LEU 6 2HD1 LEU 6 -0.468 -5.985 -3.077
33 3HD1 LEU 6 3HD1 LEU 6 0.034 -6.196 -1.400
34 1HD2 LEU 6 1HD2 LEU 6 -0.341 -2.749 -0.321
35 2HD2 LEU 6 2HD2 LEU 6 0.886 -4.016 -0.329
36 3HD2 LEU 6 3HD2 LEU 6 -0.744 -4.370 0.244
37 H ARG 7 H ARG 7 -3.460 -1.928 -4.729
38 HA ARG 7 HA ARG 7 -3.707 -4.545 -6.039
39 1HB ARG 7 2HB ARG 7 -4.775 -5.272 -4.139
40 2HB ARG 7 1HB ARG 7 -5.168 -3.651 -3.608
41 1HG ARG 7 2HG ARG 7 -6.773 -4.158 -5.919
42 2HG ARG 7 1HG ARG 7 -6.847 -5.599 -4.918
43 1HD ARG 7 2HD ARG 7 -8.613 -3.966 -4.287
44 2HD ARG 7 1HD ARG 7 -7.463 -4.210 -2.959
45 1HH1 ARG 7 1HH2 ARG 7 -8.438 -1.294 -2.169
46 2HH1 ARG 7 2HH2 ARG 7 -9.430 -0.292 -3.174
47 1HH2 ARG 7 2HH1 ARG 7 -8.085 -1.478 -6.140
48 2HH2 ARG 7 1HH1 ARG 7 -9.228 -0.395 -5.421
49 H GLY 8 H GLY 8 -5.161 -1.334 -5.359
50 1HA GLY 8 2HA GLY 8 -5.280 -0.572 -8.072
51 2HA GLY 8 1HA GLY 8 -6.839 -1.279 -7.677
52 H ASP 9 H ASP 9 -5.045 0.560 -5.188
53 HA ASP 9 HA ASP 9 -6.651 2.979 -5.806
54 1HB ASP 9 2HB ASP 9 -7.709 2.933 -3.565
55 2HB ASP 9 1HB ASP 9 -8.154 1.523 -4.523
56 H CYS 10 H CYS 10 -5.810 4.861 -4.867
57 HA CYS 10 HA CYS 10 -4.047 5.167 -2.724
58 1HB CYS 10 2HB CYS 10 -2.802 3.946 -5.064
59 2HB CYS 10 1HB CYS 10 -2.031 5.482 -4.683
60 H TYR 11 H TYR 11 -6.059 6.608 -3.612
61 HA TYR 11 HA TYR 11 -4.893 9.234 -4.024
62 1HB TYR 11 2HB TYR 11 -5.896 9.619 -6.264
63 2HB TYR 11 1HB TYR 11 -4.715 8.314 -6.312
64 HD1 TYR 11 HD1 TYR 11 -5.421 5.977 -6.568
65 HD2 TYR 11 HD2 TYR 11 -8.284 9.178 -6.510
66 HE1 TYR 11 HE1 TYR 11 -7.150 4.447 -7.471
67 HE2 TYR 11 HE2 TYR 11 -10.014 7.647 -7.410
68 HH TYR 11 HH TYR 11 -9.242 4.531 -8.656
69 H CYS 12 H CYS 12 -6.260 10.563 -2.925
70 HA CYS 12 HA CYS 12 -8.911 9.546 -2.178
71 1HB CYS 12 2HB CYS 12 -7.027 10.844 -0.825
72 2HB CYS 12 1HB CYS 12 -7.843 12.266 -1.474
73 1HN NH2 13 1HT CYS 12 -7.626 12.458 -3.893
74 2HN NH2 13 2HT CYS 12 -9.086 12.844 -4.666
Start of MODEL 5
1 1H ACE 1 1HA ACE 1 -11.695 4.793 0.061
2 2H ACE 1 2HA ACE 1 -10.780 3.712 -0.988
3 3H ACE 1 3HA ACE 1 -11.867 4.911 -1.691
4 H CYS 2 H CYS 2 -10.499 6.434 0.869
5 HA CYS 2 HA CYS 2 -8.583 7.884 -0.855
6 1HB CYS 2 2HB CYS 2 -9.861 8.246 1.850
7 2HB CYS 2 1HB CYS 2 -8.499 9.257 1.369
8 H TYR 3 H TYR 3 -7.604 5.347 -0.454
9 HA TYR 3 HA TYR 3 -5.251 5.863 1.284
10 1HB TYR 3 2HB TYR 3 -7.133 4.675 2.529
11 2HB TYR 3 1HB TYR 3 -6.864 3.312 1.442
12 HD1 TYR 3 HD1 TYR 3 -4.872 5.666 3.589
13 HD2 TYR 3 HD2 TYR 3 -5.386 1.655 2.140
14 HE1 TYR 3 HE1 TYR 3 -2.977 4.913 5.001
15 HE2 TYR 3 HE2 TYR 3 -3.492 0.902 3.553
16 HH TYR 3 HH TYR 3 -2.420 2.046 5.951
17 H CYS 4 H CYS 4 -3.494 4.299 0.900
18 HA CYS 4 HA CYS 4 -3.361 3.550 -1.948
19 1HB CYS 4 2HB CYS 4 -1.516 4.076 0.315
20 2HB CYS 4 1HB CYS 4 -0.953 2.908 -0.881
21 H SER 5 H SER 5 -4.899 1.797 -1.806
22 HA SER 5 HA SER 5 -4.410 -0.508 -0.100
23 1HB SER 5 2HB SER 5 -6.112 -0.180 -2.581
24 2HB SER 5 1HB SER 5 -6.285 -1.439 -1.362
25 HG SER 5 HG SER 5 -6.655 0.283 0.160
26 H LEU 6 H LEU 6 -4.549 -2.730 -1.555
27 HA LEU 6 HA LEU 6 -2.007 -2.724 -3.090
28 1HB LEU 6 2HB LEU 6 -3.669 -4.699 -1.568
29 2HB LEU 6 1HB LEU 6 -2.531 -5.298 -2.776
30 HG LEU 6 HG LEU 6 -1.617 -3.267 -0.759
31 1HD1 LEU 6 1HD1 LEU 6 -2.681 -5.018 0.582
32 2HD1 LEU 6 2HD1 LEU 6 -0.927 -5.154 0.714
33 3HD1 LEU 6 3HD1 LEU 6 -1.821 -6.263 -0.325
34 1HD2 LEU 6 1HD2 LEU 6 -0.139 -3.844 -2.628
35 2HD2 LEU 6 2HD2 LEU 6 -0.298 -5.559 -2.250
36 3HD2 LEU 6 3HD2 LEU 6 0.529 -4.481 -1.125
37 H ARG 7 H ARG 7 -5.388 -2.822 -3.687
38 HA ARG 7 HA ARG 7 -5.367 -4.524 -6.047
39 1HB ARG 7 2HB ARG 7 -7.295 -2.275 -5.386
40 2HB ARG 7 1HB ARG 7 -7.621 -3.712 -6.340
41 1HG ARG 7 2HG ARG 7 -7.998 -5.011 -4.507
42 2HG ARG 7 1HG ARG 7 -6.723 -4.253 -3.563
43 1HD ARG 7 2HD ARG 7 -9.483 -3.097 -4.103
44 2HD ARG 7 1HD ARG 7 -8.872 -3.692 -2.549
45 1HH1 ARG 7 1HH2 ARG 7 -8.584 -1.590 -0.849
46 2HH1 ARG 7 2HH2 ARG 7 -9.479 -0.125 -1.080
47 1HH2 ARG 7 2HH1 ARG 7 -8.937 -0.022 -4.504
48 2HH2 ARG 7 1HH1 ARG 7 -9.679 0.762 -3.150
49 H GLY 8 H GLY 8 -5.796 -1.011 -5.667
50 1HA GLY 8 2HA GLY 8 -3.805 -0.159 -7.465
51 2HA GLY 8 1HA GLY 8 -5.275 -0.382 -8.413
52 H ASP 9 H ASP 9 -5.232 0.685 -5.009
53 HA ASP 9 HA ASP 9 -6.388 3.294 -5.953
54 1HB ASP 9 2HB ASP 9 -7.738 1.574 -4.593
55 2HB ASP 9 1HB ASP 9 -6.688 1.992 -3.239
56 H CYS 10 H CYS 10 -5.705 5.210 -4.823
57 HA CYS 10 HA CYS 10 -3.739 5.232 -2.698
58 1HB CYS 10 2HB CYS 10 -2.865 4.972 -5.491
59 2HB CYS 10 1HB CYS 10 -2.141 6.358 -4.683
60 H TYR 11 H TYR 11 -6.233 6.573 -3.640
61 HA TYR 11 HA TYR 11 -5.587 9.282 -2.882
62 1HB TYR 11 2HB TYR 11 -6.138 10.299 -5.097
63 2HB TYR 11 1HB TYR 11 -4.696 9.290 -5.176
64 HD1 TYR 11 HD1 TYR 11 -4.701 7.166 -6.364
65 HD2 TYR 11 HD2 TYR 11 -8.264 9.548 -6.084
66 HE1 TYR 11 HE1 TYR 11 -5.763 5.784 -8.129
67 HE2 TYR 11 HE2 TYR 11 -9.327 8.166 -7.849
68 HH TYR 11 HH TYR 11 -8.017 6.525 -9.933
69 H CYS 12 H CYS 12 -7.757 10.621 -3.900
70 HA CYS 12 HA CYS 12 -10.042 9.017 -2.830
71 1HB CYS 12 2HB CYS 12 -9.506 11.996 -3.076
72 2HB CYS 12 1HB CYS 12 -11.015 11.319 -2.463
73 1HN NH2 13 1HT CYS 12 -9.552 11.658 -5.263
74 2HN NH2 13 2HT CYS 12 -10.653 11.029 -6.391
Start of MODEL 6
1 1H ACE 1 1HA ACE 1 -7.941 10.602 3.982
2 2H ACE 1 2HA ACE 1 -7.538 9.065 4.747
3 3H ACE 1 3HA ACE 1 -9.191 9.678 4.816
4 H CYS 2 H CYS 2 -6.896 9.405 2.090
5 HA CYS 2 HA CYS 2 -8.987 8.405 0.315
6 1HB CYS 2 2HB CYS 2 -5.975 8.602 -0.013
7 2HB CYS 2 1HB CYS 2 -7.141 8.406 -1.315
8 H TYR 3 H TYR 3 -7.755 6.450 -1.160
9 HA TYR 3 HA TYR 3 -7.389 4.225 0.814
10 1HB TYR 3 2HB TYR 3 -8.789 4.318 -1.869
11 2HB TYR 3 1HB TYR 3 -8.576 2.854 -0.909
12 HD1 TYR 3 HD1 TYR 3 -10.678 5.658 -1.520
13 HD2 TYR 3 HD2 TYR 3 -9.398 2.972 1.578
14 HE1 TYR 3 HE1 TYR 3 -12.688 6.238 -0.187
15 HE2 TYR 3 HE2 TYR 3 -11.408 3.550 2.910
16 HH TYR 3 HH TYR 3 -13.778 4.443 2.368
17 H CYS 4 H CYS 4 -5.149 3.973 0.741
18 HA CYS 4 HA CYS 4 -3.943 3.522 -1.952
19 1HB CYS 4 2HB CYS 4 -3.125 5.390 -0.375
20 2HB CYS 4 1HB CYS 4 -2.460 4.084 0.610
21 H SER 5 H SER 5 -4.478 1.306 -2.129
22 HA SER 5 HA SER 5 -3.149 -0.462 -0.130
23 1HB SER 5 2HB SER 5 -5.903 -0.282 -1.090
24 2HB SER 5 1HB SER 5 -5.252 -1.917 -1.145
25 HG SER 5 HG SER 5 -6.217 -0.794 0.929
26 H LEU 6 H LEU 6 -3.539 -2.886 -1.328
27 HA LEU 6 HA LEU 6 -1.569 -2.778 -3.493
28 1HB LEU 6 2HB LEU 6 -2.995 -5.035 -2.062
29 2HB LEU 6 1HB LEU 6 -1.647 -5.249 -3.178
30 HG LEU 6 HG LEU 6 -1.245 -3.293 -0.973
31 1HD1 LEU 6 1HD1 LEU 6 -1.736 -6.218 -0.579
32 2HD1 LEU 6 2HD1 LEU 6 -2.103 -4.866 0.493
33 3HD1 LEU 6 3HD1 LEU 6 -0.447 -5.460 0.356
34 1HD2 LEU 6 1HD2 LEU 6 0.404 -4.058 -2.826
35 2HD2 LEU 6 2HD2 LEU 6 0.553 -5.540 -1.881
36 3HD2 LEU 6 3HD2 LEU 6 1.004 -3.991 -1.169
37 H ARG 7 H ARG 7 -5.015 -2.835 -3.428
38 HA ARG 7 HA ARG 7 -5.417 -4.497 -5.775
39 1HB ARG 7 2HB ARG 7 -7.670 -3.967 -5.452
40 2HB ARG 7 1HB ARG 7 -7.026 -3.688 -3.840
41 1HG ARG 7 2HG ARG 7 -6.667 -1.217 -4.957
42 2HG ARG 7 1HG ARG 7 -8.119 -1.751 -5.804
43 1HD ARG 7 2HD ARG 7 -8.741 -0.583 -3.726
44 2HD ARG 7 1HD ARG 7 -9.143 -2.308 -3.576
45 1HH1 ARG 7 1HH2 ARG 7 -9.106 -0.548 -1.227
46 2HH1 ARG 7 2HH2 ARG 7 -9.064 -1.626 0.127
47 1HH2 ARG 7 2HH1 ARG 7 -6.624 -3.674 -1.241
48 2HH2 ARG 7 1HH1 ARG 7 -7.658 -3.397 0.120
49 H GLY 8 H GLY 8 -4.295 -1.266 -5.312
50 1HA GLY 8 2HA GLY 8 -3.183 -0.281 -7.329
51 2HA GLY 8 1HA GLY 8 -4.631 -0.731 -8.230
52 H ASP 9 H ASP 9 -4.960 0.523 -4.949
53 HA ASP 9 HA ASP 9 -6.070 3.043 -6.160
54 1HB ASP 9 2HB ASP 9 -7.526 3.052 -4.136
55 2HB ASP 9 1HB ASP 9 -7.726 1.582 -5.086
56 H CYS 10 H CYS 10 -5.779 5.007 -4.812
57 HA CYS 10 HA CYS 10 -4.177 5.325 -2.513
58 1HB CYS 10 2HB CYS 10 -2.470 4.255 -4.246
59 2HB CYS 10 1HB CYS 10 -2.465 5.870 -4.937
60 H TYR 11 H TYR 11 -6.404 6.472 -3.652
61 HA TYR 11 HA TYR 11 -5.713 9.308 -3.638
62 1HB TYR 11 2HB TYR 11 -6.553 9.689 -5.962
63 2HB TYR 11 1HB TYR 11 -5.117 8.667 -5.948
64 HD1 TYR 11 HD1 TYR 11 -5.223 6.337 -6.589
65 HD2 TYR 11 HD2 TYR 11 -8.799 8.702 -6.342
66 HE1 TYR 11 HE1 TYR 11 -6.485 4.550 -7.759
67 HE2 TYR 11 HE2 TYR 11 -10.062 6.916 -7.513
68 HH TYR 11 HH TYR 11 -9.327 3.975 -7.708
69 H CYS 12 H CYS 12 -7.574 10.484 -3.073
70 HA CYS 12 HA CYS 12 -9.792 8.994 -2.047
71 1HB CYS 12 2HB CYS 12 -9.094 11.883 -2.510
72 2HB CYS 12 1HB CYS 12 -10.740 11.479 -2.028
73 1HN NH2 13 1HT CYS 12 -11.324 8.004 -3.402
74 2HN NH2 13 2HT CYS 12 -11.949 8.678 -4.829
Start of MODEL 7
1 1H ACE 1 1HA ACE 1 -12.399 4.923 -0.292
2 2H ACE 1 2HA ACE 1 -11.071 3.842 0.130
3 3H ACE 1 3HA ACE 1 -11.580 4.001 -1.552
4 H CYS 2 H CYS 2 -10.078 5.767 1.139
5 HA CYS 2 HA CYS 2 -8.780 7.569 -0.880
6 1HB CYS 2 2HB CYS 2 -10.550 8.249 1.083
7 2HB CYS 2 1HB CYS 2 -9.029 8.415 1.956
8 H TYR 3 H TYR 3 -7.558 5.159 -0.335
9 HA TYR 3 HA TYR 3 -5.136 6.030 1.157
10 1HB TYR 3 2HB TYR 3 -7.071 4.557 2.382
11 2HB TYR 3 1HB TYR 3 -6.078 3.271 1.697
12 HD1 TYR 3 HD1 TYR 3 -4.343 2.474 3.025
13 HD2 TYR 3 HD2 TYR 3 -5.584 6.566 3.436
14 HE1 TYR 3 HE1 TYR 3 -2.673 2.800 4.830
15 HE2 TYR 3 HE2 TYR 3 -3.915 6.892 5.241
16 HH TYR 3 HH TYR 3 -2.701 4.921 6.998
17 H CYS 4 H CYS 4 -3.314 4.431 0.806
18 HA CYS 4 HA CYS 4 -3.290 3.584 -2.014
19 1HB CYS 4 2HB CYS 4 -1.342 4.118 0.176
20 2HB CYS 4 1HB CYS 4 -0.835 3.011 -1.101
21 H SER 5 H SER 5 -4.847 1.833 -1.702
22 HA SER 5 HA SER 5 -4.202 -0.427 0.014
23 1HB SER 5 2HB SER 5 -6.169 -1.397 -1.202
24 2HB SER 5 1HB SER 5 -6.486 0.182 -0.490
25 HG SER 5 HG SER 5 -7.163 0.450 -2.517
26 H LEU 6 H LEU 6 -4.652 -2.642 -1.528
27 HA LEU 6 HA LEU 6 -2.154 -2.767 -3.138
28 1HB LEU 6 2HB LEU 6 -3.841 -4.598 -1.511
29 2HB LEU 6 1HB LEU 6 -2.974 -5.320 -2.868
30 HG LEU 6 HG LEU 6 -1.540 -3.476 -0.970
31 1HD1 LEU 6 1HD1 LEU 6 -2.058 -6.442 -0.595
32 2HD1 LEU 6 2HD1 LEU 6 -2.585 -5.142 0.474
33 3HD1 LEU 6 3HD1 LEU 6 -0.868 -5.512 0.315
34 1HD2 LEU 6 1HD2 LEU 6 -0.513 -4.223 -3.135
35 2HD2 LEU 6 2HD2 LEU 6 -0.644 -5.891 -2.576
36 3HD2 LEU 6 3HD2 LEU 6 0.396 -4.753 -1.719
37 H ARG 7 H ARG 7 -5.609 -2.791 -3.598
38 HA ARG 7 HA ARG 7 -5.608 -4.370 -6.038
39 1HB ARG 7 2HB ARG 7 -7.906 -3.913 -6.050
40 2HB ARG 7 1HB ARG 7 -7.513 -3.753 -4.344
41 1HG ARG 7 2HG ARG 7 -7.082 -1.189 -5.244
42 2HG ARG 7 1HG ARG 7 -8.418 -1.703 -6.272
43 1HD ARG 7 2HD ARG 7 -9.389 -0.742 -4.273
44 2HD ARG 7 1HD ARG 7 -9.580 -2.503 -4.133
45 1HH1 ARG 7 2HH1 ARG 7 -8.951 0.027 -1.466
46 2HH1 ARG 7 1HH1 ARG 7 -9.401 -1.061 -0.196
47 1HH2 ARG 7 1HH2 ARG 7 -8.240 -3.883 -1.844
48 2HH2 ARG 7 2HH2 ARG 7 -8.999 -3.276 -0.409
49 H GLY 8 H GLY 8 -4.481 -1.229 -5.355
50 1HA GLY 8 2HA GLY 8 -3.216 -0.190 -7.253
51 2HA GLY 8 1HA GLY 8 -4.634 -0.513 -8.249
52 H ASP 9 H ASP 9 -5.184 0.552 -4.952
53 HA ASP 9 HA ASP 9 -6.231 3.127 -6.054
54 1HB ASP 9 2HB ASP 9 -7.374 1.271 -4.479
55 2HB ASP 9 1HB ASP 9 -6.614 2.251 -3.226
56 H CYS 10 H CYS 10 -5.717 5.124 -4.885
57 HA CYS 10 HA CYS 10 -3.730 5.246 -2.776
58 1HB CYS 10 2HB CYS 10 -2.888 5.097 -5.586
59 2HB CYS 10 1HB CYS 10 -2.238 6.508 -4.757
60 H TYR 11 H TYR 11 -6.324 6.448 -3.706
61 HA TYR 11 HA TYR 11 -5.845 9.165 -2.854
62 1HB TYR 11 2HB TYR 11 -6.462 10.214 -5.038
63 2HB TYR 11 1HB TYR 11 -4.955 9.307 -5.143
64 HD1 TYR 11 HD1 TYR 11 -8.500 9.415 -6.121
65 HD2 TYR 11 HD2 TYR 11 -4.846 7.167 -6.336
66 HE1 TYR 11 HE1 TYR 11 -9.461 8.027 -7.938
67 HE2 TYR 11 HE2 TYR 11 -5.806 5.779 -8.152
68 HH TYR 11 HH TYR 11 -8.899 5.469 -8.788
69 H CYS 12 H CYS 12 -8.098 10.396 -3.821
70 HA CYS 12 HA CYS 12 -10.260 8.626 -2.767
71 1HB CYS 12 2HB CYS 12 -9.455 11.400 -2.456
72 2HB CYS 12 1HB CYS 12 -11.117 11.330 -3.036
73 1HN NH2 13 1HT CYS 12 -11.482 7.692 -4.434
74 2HN NH2 13 2HT CYS 12 -11.895 8.457 -5.891
Start of MODEL 8
1 1H ACE 1 1HA ACE 1 -10.914 3.010 -1.849
2 2H ACE 1 2HA ACE 1 -11.951 3.882 -0.720
3 3H ACE 1 3HA ACE 1 -10.514 3.043 -0.132
4 H CYS 2 H CYS 2 -10.362 5.453 0.716
5 HA CYS 2 HA CYS 2 -9.082 7.221 -1.314
6 1HB CYS 2 2HB CYS 2 -10.070 7.655 1.524
7 2HB CYS 2 1HB CYS 2 -9.396 8.921 0.501
8 H TYR 3 H TYR 3 -7.592 4.986 -0.588
9 HA TYR 3 HA TYR 3 -5.267 6.246 0.768
10 1HB TYR 3 2HB TYR 3 -6.776 3.775 1.624
11 2HB TYR 3 1HB TYR 3 -5.097 4.033 2.095
12 HD1 TYR 3 HD1 TYR 3 -8.473 4.654 2.968
13 HD2 TYR 3 HD2 TYR 3 -4.559 6.420 3.099
14 HE1 TYR 3 HE1 TYR 3 -9.215 6.164 4.791
15 HE2 TYR 3 HE2 TYR 3 -5.301 7.929 4.922
16 HH TYR 3 HH TYR 3 -8.158 8.738 5.588
17 H CYS 4 H CYS 4 -3.385 4.487 0.690
18 HA CYS 4 HA CYS 4 -3.237 3.585 -2.121
19 1HB CYS 4 2HB CYS 4 -1.366 4.220 0.108
20 2HB CYS 4 1HB CYS 4 -0.807 3.077 -1.116
21 H SER 5 H SER 5 -4.795 1.864 -1.798
22 HA SER 5 HA SER 5 -4.237 -0.337 0.017
23 1HB SER 5 2HB SER 5 -6.081 -0.036 -2.357
24 2HB SER 5 1HB SER 5 -6.155 -1.347 -1.183
25 HG SER 5 HG SER 5 -6.647 1.412 -0.827
26 H LEU 6 H LEU 6 -4.577 -2.624 -1.393
27 HA LEU 6 HA LEU 6 -2.076 -2.765 -3.006
28 1HB LEU 6 2HB LEU 6 -3.742 -4.841 -1.558
29 2HB LEU 6 1HB LEU 6 -2.237 -5.185 -2.412
30 HG LEU 6 HG LEU 6 -1.363 -3.171 -0.878
31 1HD1 LEU 6 1HD1 LEU 6 -3.249 -2.597 0.372
32 2HD1 LEU 6 2HD1 LEU 6 -2.456 -3.750 1.447
33 3HD1 LEU 6 3HD1 LEU 6 -3.822 -4.263 0.457
34 1HD2 LEU 6 1HD2 LEU 6 -1.727 -5.920 0.327
35 2HD2 LEU 6 2HD2 LEU 6 -0.358 -4.823 0.510
36 3HD2 LEU 6 3HD2 LEU 6 -0.637 -5.636 -1.030
37 H ARG 7 H ARG 7 -5.294 -2.419 -3.695
38 HA ARG 7 HA ARG 7 -5.364 -4.428 -5.887
39 1HB ARG 7 2HB ARG 7 -7.418 -2.403 -4.950
40 2HB ARG 7 1HB ARG 7 -7.704 -3.728 -6.064
41 1HG ARG 7 2HG ARG 7 -8.473 -4.648 -4.062
42 2HG ARG 7 1HG ARG 7 -6.823 -5.248 -4.127
43 1HD ARG 7 2HD ARG 7 -7.685 -4.234 -1.876
44 2HD ARG 7 1HD ARG 7 -6.087 -3.730 -2.439
45 1HH1 ARG 7 1HH2 ARG 7 -9.634 -3.760 -2.703
46 2HH1 ARG 7 2HH2 ARG 7 -10.709 -2.583 -2.029
47 1HH2 ARG 7 2HH1 ARG 7 -8.314 -0.090 -1.839
48 2HH2 ARG 7 1HH1 ARG 7 -9.965 -0.517 -1.541
49 H GLY 8 H GLY 8 -4.403 -1.191 -5.395
50 1HA GLY 8 2HA GLY 8 -3.307 -0.191 -7.435
51 2HA GLY 8 1HA GLY 8 -4.801 -0.576 -8.287
52 H ASP 9 H ASP 9 -5.200 0.526 -4.995
53 HA ASP 9 HA ASP 9 -6.293 3.093 -6.072
54 1HB ASP 9 2HB ASP 9 -6.618 1.531 -3.491
55 2HB ASP 9 1HB ASP 9 -7.361 3.107 -3.766
56 H CYS 10 H CYS 10 -5.766 5.092 -4.896
57 HA CYS 10 HA CYS 10 -3.735 5.224 -2.836
58 1HB CYS 10 2HB CYS 10 -2.934 5.041 -5.653
59 2HB CYS 10 1HB CYS 10 -2.281 6.472 -4.861
60 H TYR 11 H TYR 11 -6.344 6.434 -3.728
61 HA TYR 11 HA TYR 11 -5.808 9.146 -2.897
62 1HB TYR 11 2HB TYR 11 -6.460 10.200 -5.068
63 2HB TYR 11 1HB TYR 11 -4.979 9.256 -5.215
64 HD1 TYR 11 HD1 TYR 11 -4.862 7.343 -6.640
65 HD2 TYR 11 HD2 TYR 11 -8.647 9.211 -5.844
66 HE1 TYR 11 HE1 TYR 11 -5.913 5.969 -8.417
67 HE2 TYR 11 HE2 TYR 11 -9.698 7.838 -7.621
68 HH TYR 11 HH TYR 11 -8.327 6.499 -9.961
69 H CYS 12 H CYS 12 -7.917 10.454 -3.035
70 HA CYS 12 HA CYS 12 -10.194 8.597 -2.529
71 1HB CYS 12 2HB CYS 12 -9.230 10.335 -0.863
72 2HB CYS 12 1HB CYS 12 -10.004 11.545 -1.881
73 1HN NH2 13 1HT CYS 12 -11.670 8.450 -4.245
74 2HN NH2 13 2HT CYS 12 -12.041 9.702 -5.329
Start of MODEL 9
1 1H ACE 1 1HA ACE 1 -12.100 4.419 -2.204
2 2H ACE 1 2HA ACE 1 -11.391 3.695 -0.761
3 3H ACE 1 3HA ACE 1 -10.762 3.280 -2.356
4 H CYS 2 H CYS 2 -10.911 5.810 0.096
5 HA CYS 2 HA CYS 2 -9.023 7.532 -1.409
6 1HB CYS 2 2HB CYS 2 -10.391 7.787 1.291
7 2HB CYS 2 1HB CYS 2 -9.458 9.062 0.509
8 H TYR 3 H TYR 3 -7.805 5.147 -0.875
9 HA TYR 3 HA TYR 3 -5.733 5.903 1.115
10 1HB TYR 3 2HB TYR 3 -7.778 3.823 1.385
11 2HB TYR 3 1HB TYR 3 -6.145 3.182 1.564
12 HD1 TYR 3 HD1 TYR 3 -4.575 5.084 2.896
13 HD2 TYR 3 HD2 TYR 3 -8.770 4.332 3.426
14 HE1 TYR 3 HE1 TYR 3 -4.454 6.026 5.188
15 HE2 TYR 3 HE2 TYR 3 -8.650 5.273 5.717
16 HH TYR 3 HH TYR 3 -6.269 7.167 6.803
17 H CYS 4 H CYS 4 -3.978 4.000 1.020
18 HA CYS 4 HA CYS 4 -3.442 3.565 -1.876
19 1HB CYS 4 2HB CYS 4 -1.880 4.255 0.513
20 2HB CYS 4 1HB CYS 4 -1.126 3.001 -0.470
21 H SER 5 H SER 5 -4.980 1.728 -1.775
22 HA SER 5 HA SER 5 -4.242 -0.647 -0.250
23 1HB SER 5 2HB SER 5 -6.009 -1.667 -1.738
24 2HB SER 5 1HB SER 5 -6.554 -0.232 -0.874
25 HG SER 5 HG SER 5 -5.472 -0.193 -3.499
26 H LEU 6 H LEU 6 -3.376 -2.619 -1.233
27 HA LEU 6 HA LEU 6 -1.449 -1.998 -3.383
28 1HB LEU 6 2HB LEU 6 -1.888 -4.300 -1.468
29 2HB LEU 6 1HB LEU 6 -0.642 -4.336 -2.716
30 HG LEU 6 HG LEU 6 -0.877 -2.091 -0.700
31 1HD1 LEU 6 1HD1 LEU 6 1.193 -4.262 -0.528
32 2HD1 LEU 6 2HD1 LEU 6 -0.401 -4.528 0.181
33 3HD1 LEU 6 3HD1 LEU 6 0.600 -3.186 0.737
34 1HD2 LEU 6 1HD2 LEU 6 0.422 -1.367 -2.532
35 2HD2 LEU 6 2HD2 LEU 6 1.138 -2.961 -2.770
36 3HD2 LEU 6 3HD2 LEU 6 1.630 -1.969 -1.397
37 H ARG 7 H ARG 7 -4.157 -2.104 -4.278
38 HA ARG 7 HA ARG 7 -3.865 -4.254 -6.266
39 1HB ARG 7 2HB ARG 7 -6.161 -5.124 -5.753
40 2HB ARG 7 1HB ARG 7 -5.000 -5.389 -4.455
41 1HG ARG 7 2HG ARG 7 -6.863 -4.576 -3.302
42 2HG ARG 7 1HG ARG 7 -5.904 -3.115 -3.527
43 1HD ARG 7 2HD ARG 7 -7.648 -3.615 -5.823
44 2HD ARG 7 1HD ARG 7 -8.562 -3.447 -4.310
45 1HH1 ARG 7 2HH1 ARG 7 -8.250 -0.864 -6.887
46 2HH1 ARG 7 1HH1 ARG 7 -9.461 0.126 -6.143
47 1HH2 ARG 7 1HH2 ARG 7 -8.634 -0.825 -2.914
48 2HH2 ARG 7 2HH2 ARG 7 -9.680 0.146 -3.895
49 H GLY 8 H GLY 8 -4.309 -1.082 -5.916
50 1HA GLY 8 2HA GLY 8 -4.973 -0.232 -8.297
51 2HA GLY 8 1HA GLY 8 -6.536 -0.912 -7.889
52 H ASP 9 H ASP 9 -4.894 0.701 -5.197
53 HA ASP 9 HA ASP 9 -6.368 3.221 -5.879
54 1HB ASP 9 2HB ASP 9 -7.454 1.275 -4.286
55 2HB ASP 9 1HB ASP 9 -6.695 2.320 -3.091
56 H CYS 10 H CYS 10 -5.667 5.083 -4.769
57 HA CYS 10 HA CYS 10 -3.743 5.143 -2.644
58 1HB CYS 10 2HB CYS 10 -2.766 4.750 -5.375
59 2HB CYS 10 1HB CYS 10 -2.070 6.185 -4.627
60 H TYR 11 H TYR 11 -6.178 6.502 -3.636
61 HA TYR 11 HA TYR 11 -5.466 9.197 -2.908
62 1HB TYR 11 2HB TYR 11 -6.007 10.212 -5.131
63 2HB TYR 11 1HB TYR 11 -4.580 9.181 -5.198
64 HD1 TYR 11 HD1 TYR 11 -8.234 9.294 -5.915
65 HD2 TYR 11 HD2 TYR 11 -4.522 7.236 -6.569
66 HE1 TYR 11 HE1 TYR 11 -9.309 7.914 -7.674
67 HE2 TYR 11 HE2 TYR 11 -5.594 5.856 -8.327
68 HH TYR 11 HH TYR 11 -7.721 6.259 -9.936
69 H CYS 12 H CYS 12 -7.463 10.642 -3.089
70 HA CYS 12 HA CYS 12 -9.905 8.961 -2.704
71 1HB CYS 12 2HB CYS 12 -8.907 10.415 -0.856
72 2HB CYS 12 1HB CYS 12 -9.375 11.813 -1.823
73 1HN NH2 13 1HT CYS 12 -10.965 8.955 -4.752
74 2HN NH2 13 2HT CYS 12 -11.337 10.356 -5.634
Start of MODEL 10
1 1H ACE 1 1HA ACE 1 -10.876 3.360 -0.527
2 2H ACE 1 2HA ACE 1 -12.102 4.454 -1.166
3 3H ACE 1 3HA ACE 1 -11.715 4.470 0.555
4 H CYS 2 H CYS 2 -10.446 6.149 1.140
5 HA CYS 2 HA CYS 2 -8.803 7.528 -0.923
6 1HB CYS 2 2HB CYS 2 -10.543 8.396 0.996
7 2HB CYS 2 1HB CYS 2 -9.012 8.548 1.856
8 H TYR 3 H TYR 3 -7.598 5.165 -0.370
9 HA TYR 3 HA TYR 3 -5.231 5.977 1.238
10 1HB TYR 3 2HB TYR 3 -7.138 3.719 1.740
11 2HB TYR 3 1HB TYR 3 -5.440 3.511 2.166
12 HD1 TYR 3 HD1 TYR 3 -8.549 4.619 3.361
13 HD2 TYR 3 HD2 TYR 3 -4.376 5.634 3.419
14 HE1 TYR 3 HE1 TYR 3 -8.900 5.947 5.425
15 HE2 TYR 3 HE2 TYR 3 -4.727 6.962 5.483
16 HH TYR 3 HH TYR 3 -7.062 8.208 6.491
17 H CYS 4 H CYS 4 -3.416 4.351 0.931
18 HA CYS 4 HA CYS 4 -3.279 3.597 -1.918
19 1HB CYS 4 2HB CYS 4 -1.420 4.112 0.348
20 2HB CYS 4 1HB CYS 4 -0.854 3.016 -0.913
21 H SER 5 H SER 5 -4.847 1.826 -1.667
22 HA SER 5 HA SER 5 -4.190 -0.480 -0.015
23 1HB SER 5 2HB SER 5 -6.073 -1.424 -1.580
24 2HB SER 5 1HB SER 5 -6.473 -0.171 -0.410
25 HG SER 5 HG SER 5 -5.736 0.277 -3.118
26 H LEU 6 H LEU 6 -4.508 -2.667 -1.577
27 HA LEU 6 HA LEU 6 -2.065 -2.608 -3.278
28 1HB LEU 6 2HB LEU 6 -3.612 -4.691 -1.748
29 2HB LEU 6 1HB LEU 6 -2.420 -5.165 -2.959
30 HG LEU 6 HG LEU 6 -1.638 -3.124 -0.913
31 1HD1 LEU 6 1HD1 LEU 6 -1.018 -4.865 0.675
32 2HD1 LEU 6 2HD1 LEU 6 -1.618 -6.116 -0.413
33 3HD1 LEU 6 3HD1 LEU 6 -2.746 -4.988 0.339
34 1HD2 LEU 6 1HD2 LEU 6 -0.270 -4.019 -2.949
35 2HD2 LEU 6 2HD2 LEU 6 -0.042 -5.458 -1.955
36 3HD2 LEU 6 3HD2 LEU 6 0.535 -3.892 -1.385
37 H ARG 7 H ARG 7 -5.503 -2.799 -3.570
38 HA ARG 7 HA ARG 7 -5.574 -4.425 -5.974
39 1HB ARG 7 2HB ARG 7 -7.746 -4.426 -5.371
40 2HB ARG 7 1HB ARG 7 -7.360 -3.318 -4.071
41 1HG ARG 7 2HG ARG 7 -8.019 -2.397 -6.887
42 2HG ARG 7 1HG ARG 7 -9.239 -2.588 -5.636
43 1HD ARG 7 2HD ARG 7 -6.921 -0.627 -5.676
44 2HD ARG 7 1HD ARG 7 -8.649 -0.273 -5.568
45 1HH1 ARG 7 2HH1 ARG 7 -9.538 -2.765 -3.275
46 2HH1 ARG 7 1HH1 ARG 7 -10.541 -1.711 -2.335
47 1HH2 ARG 7 1HH2 ARG 7 -8.474 1.045 -2.731
48 2HH2 ARG 7 2HH2 ARG 7 -9.938 0.445 -2.027
49 H GLY 8 H GLY 8 -4.507 -1.234 -5.406
50 1HA GLY 8 2HA GLY 8 -3.385 -0.207 -7.402
51 2HA GLY 8 1HA GLY 8 -4.855 -0.583 -8.301
52 H ASP 9 H ASP 9 -4.849 0.686 -4.978
53 HA ASP 9 HA ASP 9 -6.079 3.205 -6.077
54 1HB ASP 9 2HB ASP 9 -7.154 1.256 -4.429
55 2HB ASP 9 1HB ASP 9 -6.620 2.475 -3.275
56 H CYS 10 H CYS 10 -5.596 5.169 -4.863
57 HA CYS 10 HA CYS 10 -3.688 5.261 -2.684
58 1HB CYS 10 2HB CYS 10 -2.739 5.135 -5.460
59 2HB CYS 10 1HB CYS 10 -2.119 6.537 -4.595
60 H TYR 11 H TYR 11 -6.240 6.469 -3.678
61 HA TYR 11 HA TYR 11 -5.799 9.184 -2.803
62 1HB TYR 11 2HB TYR 11 -6.349 10.239 -5.003
63 2HB TYR 11 1HB TYR 11 -4.835 9.339 -5.062
64 HD1 TYR 11 HD1 TYR 11 -4.619 7.321 -6.376
65 HD2 TYR 11 HD2 TYR 11 -8.406 9.321 -6.038
66 HE1 TYR 11 HE1 TYR 11 -5.515 5.938 -8.228
67 HE2 TYR 11 HE2 TYR 11 -9.302 7.937 -7.890
68 HH TYR 11 HH TYR 11 -8.749 5.625 -8.890
69 H CYS 12 H CYS 12 -8.028 10.401 -3.870
70 HA CYS 12 HA CYS 12 -10.212 8.645 -2.847
71 1HB CYS 12 2HB CYS 12 -9.461 11.462 -2.674
72 2HB CYS 12 1HB CYS 12 -11.127 11.292 -3.221
73 1HN NH2 13 1HT CYS 12 -10.770 7.469 -4.800
74 2HN NH2 13 2HT CYS 12 -11.391 8.237 -6.180
Start of MODEL 11
1 1H ACE 1 1HA ACE 1 -11.787 4.605 1.019
2 2H ACE 1 2HA ACE 1 -10.689 3.343 0.463
3 3H ACE 1 3HA ACE 1 -11.932 3.971 -0.620
4 H CYS 2 H CYS 2 -10.170 6.139 1.464
5 HA CYS 2 HA CYS 2 -8.895 7.360 -0.948
6 1HB CYS 2 2HB CYS 2 -10.495 8.459 0.891
7 2HB CYS 2 1HB CYS 2 -8.970 8.637 1.759
8 H TYR 3 H TYR 3 -7.536 5.129 -0.238
9 HA TYR 3 HA TYR 3 -5.050 6.218 0.984
10 1HB TYR 3 2HB TYR 3 -6.650 5.028 2.647
11 2HB TYR 3 1HB TYR 3 -6.164 3.545 1.822
12 HD1 TYR 3 HD1 TYR 3 -4.691 6.614 3.386
13 HD2 TYR 3 HD2 TYR 3 -4.216 2.439 2.500
14 HE1 TYR 3 HE1 TYR 3 -2.575 6.581 4.679
15 HE2 TYR 3 HE2 TYR 3 -2.101 2.404 3.796
16 HH TYR 3 HH TYR 3 -0.304 4.663 4.434
17 H CYS 4 H CYS 4 -3.223 4.584 0.705
18 HA CYS 4 HA CYS 4 -3.234 3.621 -2.054
19 1HB CYS 4 2HB CYS 4 -1.273 3.884 0.202
20 2HB CYS 4 1HB CYS 4 -0.846 2.929 -1.219
21 H SER 5 H SER 5 -4.896 1.976 -1.820
22 HA SER 5 HA SER 5 -4.501 -0.298 -0.045
23 1HB SER 5 2HB SER 5 -6.354 0.474 -2.280
24 2HB SER 5 1HB SER 5 -6.383 -1.168 -1.645
25 HG SER 5 HG SER 5 -7.191 1.215 -0.501
26 H LEU 6 H LEU 6 -4.908 -2.527 -1.496
27 HA LEU 6 HA LEU 6 -2.393 -2.780 -3.038
28 1HB LEU 6 2HB LEU 6 -2.734 -5.191 -2.611
29 2HB LEU 6 1HB LEU 6 -2.802 -4.253 -1.119
30 HG LEU 6 HG LEU 6 -5.415 -4.422 -2.388
31 1HD1 LEU 6 1HD1 LEU 6 -4.547 -6.591 -3.198
32 2HD1 LEU 6 2HD1 LEU 6 -5.801 -6.823 -1.981
33 3HD1 LEU 6 3HD1 LEU 6 -4.104 -7.025 -1.548
34 1HD2 LEU 6 1HD2 LEU 6 -4.832 -5.717 0.228
35 2HD2 LEU 6 2HD2 LEU 6 -6.115 -4.588 -0.206
36 3HD2 LEU 6 3HD2 LEU 6 -4.483 -3.993 0.108
37 H ARG 7 H ARG 7 -5.799 -2.642 -3.610
38 HA ARG 7 HA ARG 7 -5.810 -4.288 -6.003
39 1HB ARG 7 2HB ARG 7 -8.014 -4.117 -5.576
40 2HB ARG 7 1HB ARG 7 -7.650 -3.025 -4.256
41 1HG ARG 7 2HG ARG 7 -8.011 -2.096 -7.125
42 2HG ARG 7 1HG ARG 7 -9.336 -2.175 -5.971
43 1HD ARG 7 2HD ARG 7 -6.887 -0.387 -5.868
44 2HD ARG 7 1HD ARG 7 -8.590 0.085 -5.863
45 1HH1 ARG 7 2HH1 ARG 7 -9.382 1.220 -4.209
46 2HH1 ARG 7 1HH1 ARG 7 -10.573 0.656 -3.086
47 1HH2 ARG 7 1HH2 ARG 7 -8.945 -2.341 -2.458
48 2HH2 ARG 7 2HH2 ARG 7 -10.326 -1.360 -2.095
49 H GLY 8 H GLY 8 -4.554 -1.172 -5.377
50 1HA GLY 8 2HA GLY 8 -3.200 -0.247 -7.272
51 2HA GLY 8 1HA GLY 8 -4.592 -0.564 -8.304
52 H ASP 9 H ASP 9 -4.727 0.829 -5.022
53 HA ASP 9 HA ASP 9 -5.797 3.347 -6.278
54 1HB ASP 9 2HB ASP 9 -7.099 1.542 -4.703
55 2HB ASP 9 1HB ASP 9 -6.482 2.647 -3.478
56 H CYS 10 H CYS 10 -5.492 5.295 -4.839
57 HA CYS 10 HA CYS 10 -3.562 5.348 -2.695
58 1HB CYS 10 2HB CYS 10 -2.618 5.435 -5.478
59 2HB CYS 10 1HB CYS 10 -2.042 6.791 -4.516
60 H TYR 11 H TYR 11 -6.163 6.542 -3.702
61 HA TYR 11 HA TYR 11 -5.834 9.196 -2.617
62 1HB TYR 11 2HB TYR 11 -6.360 10.385 -4.752
63 2HB TYR 11 1HB TYR 11 -4.810 9.549 -4.823
64 HD1 TYR 11 HD1 TYR 11 -4.500 7.579 -6.216
65 HD2 TYR 11 HD2 TYR 11 -8.318 9.531 -5.977
66 HE1 TYR 11 HE1 TYR 11 -5.275 6.306 -8.198
67 HE2 TYR 11 HE2 TYR 11 -9.093 8.257 -7.958
68 HH TYR 11 HH TYR 11 -7.314 6.919 -10.092
69 H CYS 12 H CYS 12 -8.076 10.394 -3.721
70 HA CYS 12 HA CYS 12 -10.217 8.580 -2.748
71 1HB CYS 12 2HB CYS 12 -9.668 11.478 -2.925
72 2HB CYS 12 1HB CYS 12 -11.338 11.052 -3.297
73 1HN NH2 13 1HT CYS 12 -10.298 11.080 -5.345
74 2HN NH2 13 2HT CYS 12 -11.022 10.078 -6.509
Start of MODEL 12
1 1H ACE 1 1HA ACE 1 -12.092 9.459 1.383
2 2H ACE 1 2HA ACE 1 -12.145 7.764 1.871
3 3H ACE 1 3HA ACE 1 -12.785 8.251 0.301
4 H CYS 2 H CYS 2 -9.719 9.093 1.932
5 HA CYS 2 HA CYS 2 -8.257 8.438 -0.565
6 1HB CYS 2 2HB CYS 2 -7.856 10.047 1.911
7 2HB CYS 2 1HB CYS 2 -6.405 9.408 1.143
8 H TYR 3 H TYR 3 -7.678 6.292 -0.723
9 HA TYR 3 HA TYR 3 -6.231 5.070 1.564
10 1HB TYR 3 2HB TYR 3 -8.776 4.579 1.500
11 2HB TYR 3 1HB TYR 3 -8.395 3.573 0.102
12 HD1 TYR 3 HD1 TYR 3 -7.929 4.015 3.732
13 HD2 TYR 3 HD2 TYR 3 -7.076 1.536 0.330
14 HE1 TYR 3 HE1 TYR 3 -7.178 2.200 5.245
15 HE2 TYR 3 HE2 TYR 3 -6.324 -0.281 1.843
16 HH TYR 3 HH TYR 3 -5.333 -0.086 4.593
17 H CYS 4 H CYS 4 -4.453 4.005 0.893
18 HA CYS 4 HA CYS 4 -4.240 3.435 -2.014
19 1HB CYS 4 2HB CYS 4 -2.629 5.035 -0.949
20 2HB CYS 4 1HB CYS 4 -2.052 3.705 0.058
21 H SER 5 H SER 5 -5.273 1.423 -1.965
22 HA SER 5 HA SER 5 -4.431 -0.729 -0.192
23 1HB SER 5 2HB SER 5 -5.944 -0.805 -2.818
24 2HB SER 5 1HB SER 5 -5.966 -2.040 -1.563
25 HG SER 5 HG SER 5 -7.444 0.183 -1.780
26 H LEU 6 H LEU 6 -3.986 -2.901 -1.768
27 HA LEU 6 HA LEU 6 -1.464 -2.171 -3.212
28 1HB LEU 6 2HB LEU 6 -2.338 -4.704 -1.786
29 2HB LEU 6 1HB LEU 6 -0.771 -4.473 -2.562
30 HG LEU 6 HG LEU 6 -1.572 -2.369 -0.625
31 1HD1 LEU 6 1HD1 LEU 6 -0.872 -5.197 0.211
32 2HD1 LEU 6 2HD1 LEU 6 -2.343 -4.307 0.607
33 3HD1 LEU 6 3HD1 LEU 6 -0.796 -3.804 1.289
34 1HD2 LEU 6 1HD2 LEU 6 0.836 -2.629 -0.012
35 2HD2 LEU 6 2HD2 LEU 6 0.606 -2.328 -1.735
36 3HD2 LEU 6 3HD2 LEU 6 0.957 -3.959 -1.165
37 H ARG 7 H ARG 7 -4.142 -2.198 -4.485
38 HA ARG 7 HA ARG 7 -3.467 -4.069 -6.662
39 1HB ARG 7 2HB ARG 7 -5.810 -5.050 -6.554
40 2HB ARG 7 1HB ARG 7 -4.725 -5.528 -5.255
41 1HG ARG 7 2HG ARG 7 -6.740 -5.008 -4.147
42 2HG ARG 7 1HG ARG 7 -5.765 -3.561 -3.924
43 1HD ARG 7 2HD ARG 7 -7.237 -3.379 -6.419
44 2HD ARG 7 1HD ARG 7 -8.340 -3.695 -5.069
45 1HH1 ARG 7 2HH1 ARG 7 -8.492 -0.639 -6.467
46 2HH1 ARG 7 1HH1 ARG 7 -9.612 0.002 -5.312
47 1HH2 ARG 7 1HH2 ARG 7 -8.163 -1.622 -2.610
48 2HH2 ARG 7 2HH2 ARG 7 -9.423 -0.553 -3.127
49 H GLY 8 H GLY 8 -4.139 -1.003 -6.059
50 1HA GLY 8 2HA GLY 8 -4.661 0.015 -8.448
51 2HA GLY 8 1HA GLY 8 -6.234 -0.709 -8.155
52 H ASP 9 H ASP 9 -5.231 0.346 -5.128
53 HA ASP 9 HA ASP 9 -6.638 2.959 -5.592
54 1HB ASP 9 2HB ASP 9 -6.856 0.782 -3.639
55 2HB ASP 9 1HB ASP 9 -6.762 2.369 -2.877
56 H CYS 10 H CYS 10 -5.826 4.837 -4.619
57 HA CYS 10 HA CYS 10 -3.743 5.094 -2.711
58 1HB CYS 10 2HB CYS 10 -2.682 4.001 -4.998
59 2HB CYS 10 1HB CYS 10 -2.489 5.718 -5.329
60 H TYR 11 H TYR 11 -6.161 6.361 -3.417
61 HA TYR 11 HA TYR 11 -5.356 9.148 -3.384
62 1HB TYR 11 2HB TYR 11 -6.374 9.714 -5.597
63 2HB TYR 11 1HB TYR 11 -4.978 8.653 -5.760
64 HD1 TYR 11 HD1 TYR 11 -8.622 8.930 -6.092
65 HD2 TYR 11 HD2 TYR 11 -5.263 6.261 -6.298
66 HE1 TYR 11 HE1 TYR 11 -10.022 7.258 -7.272
67 HE2 TYR 11 HE2 TYR 11 -6.664 4.590 -7.478
68 HH TYR 11 HH TYR 11 -9.544 4.266 -7.458
69 H CYS 12 H CYS 12 -7.685 10.337 -4.228
70 HA CYS 12 HA CYS 12 -9.731 9.085 -2.442
71 1HB CYS 12 2HB CYS 12 -8.650 11.793 -2.862
72 2HB CYS 12 1HB CYS 12 -10.411 11.757 -2.841
73 1HN NH2 13 1HT CYS 12 -11.185 7.992 -3.839
74 2HN NH2 13 2HT CYS 12 -11.863 8.670 -5.239
Start of MODEL 13
1 1H ACE 1 1HA ACE 1 -12.447 7.505 -0.453
2 2H ACE 1 2HA ACE 1 -11.967 8.073 1.146
3 3H ACE 1 3HA ACE 1 -11.993 6.344 0.794
4 H CYS 2 H CYS 2 -9.898 8.770 1.293
5 HA CYS 2 HA CYS 2 -8.012 8.315 -0.910
6 1HB CYS 2 2HB CYS 2 -8.219 9.958 1.581
7 2HB CYS 2 1HB CYS 2 -6.616 9.710 0.889
8 H TYR 3 H TYR 3 -7.368 6.097 -0.809
9 HA TYR 3 HA TYR 3 -5.626 5.431 1.503
10 1HB TYR 3 2HB TYR 3 -8.123 4.628 1.630
11 2HB TYR 3 1HB TYR 3 -7.587 3.410 0.471
12 HD1 TYR 3 HD1 TYR 3 -6.178 1.590 1.132
13 HD2 TYR 3 HD2 TYR 3 -7.004 4.798 3.867
14 HE1 TYR 3 HE1 TYR 3 -5.168 0.277 2.978
15 HE2 TYR 3 HE2 TYR 3 -5.996 3.484 5.713
16 HH TYR 3 HH TYR 3 -4.224 1.572 5.852
17 H CYS 4 H CYS 4 -3.942 4.020 1.011
18 HA CYS 4 HA CYS 4 -3.533 3.483 -1.885
19 1HB CYS 4 2HB CYS 4 -1.873 4.135 0.472
20 2HB CYS 4 1HB CYS 4 -1.166 2.942 -0.617
21 H SER 5 H SER 5 -5.003 1.648 -1.816
22 HA SER 5 HA SER 5 -4.434 -0.660 -0.134
23 1HB SER 5 2HB SER 5 -6.623 0.209 -1.273
24 2HB SER 5 1HB SER 5 -6.037 -0.688 -2.670
25 HG SER 5 HG SER 5 -6.389 -1.720 -0.044
26 H LEU 6 H LEU 6 -4.519 -2.841 -1.745
27 HA LEU 6 HA LEU 6 -1.925 -2.677 -3.205
28 1HB LEU 6 2HB LEU 6 -3.505 -4.857 -1.845
29 2HB LEU 6 1HB LEU 6 -2.128 -5.228 -2.884
30 HG LEU 6 HG LEU 6 -1.890 -3.213 -0.653
31 1HD1 LEU 6 1HD1 LEU 6 -2.693 -5.273 0.390
32 2HD1 LEU 6 2HD1 LEU 6 -0.977 -5.068 0.740
33 3HD1 LEU 6 3HD1 LEU 6 -1.494 -6.216 -0.495
34 1HD2 LEU 6 1HD2 LEU 6 -0.192 -3.611 -2.606
35 2HD2 LEU 6 2HD2 LEU 6 0.223 -5.077 -1.717
36 3HD2 LEU 6 3HD2 LEU 6 0.422 -3.498 -0.956
37 H ARG 7 H ARG 7 -5.214 -2.722 -3.946
38 HA ARG 7 HA ARG 7 -4.979 -4.438 -6.345
39 1HB ARG 7 2HB ARG 7 -7.233 -2.740 -5.226
40 2HB ARG 7 1HB ARG 7 -7.384 -3.866 -6.564
41 1HG ARG 7 2HG ARG 7 -8.133 -5.156 -4.758
42 2HG ARG 7 1HG ARG 7 -6.450 -5.642 -4.906
43 1HD ARG 7 2HD ARG 7 -7.338 -5.119 -2.523
44 2HD ARG 7 1HD ARG 7 -5.807 -4.365 -2.980
45 1HH1 ARG 7 1HH2 ARG 7 -7.943 -3.161 -0.584
46 2HH1 ARG 7 2HH2 ARG 7 -9.654 -2.927 -0.713
47 1HH2 ARG 7 2HH1 ARG 7 -9.629 -2.696 -4.173
48 2HH2 ARG 7 1HH1 ARG 7 -10.609 -2.663 -2.745
49 H GLY 8 H GLY 8 -4.343 -1.190 -5.531
50 1HA GLY 8 2HA GLY 8 -3.310 0.025 -7.532
51 2HA GLY 8 1HA GLY 8 -4.852 -0.291 -8.326
52 H ASP 9 H ASP 9 -5.508 0.290 -5.049
53 HA ASP 9 HA ASP 9 -6.568 2.960 -5.695
54 1HB ASP 9 2HB ASP 9 -6.537 1.198 -3.225
55 2HB ASP 9 1HB ASP 9 -7.402 2.731 -3.321
56 H CYS 10 H CYS 10 -5.889 4.904 -4.664
57 HA CYS 10 HA CYS 10 -3.887 5.151 -2.629
58 1HB CYS 10 2HB CYS 10 -2.972 4.668 -5.381
59 2HB CYS 10 1HB CYS 10 -2.301 6.146 -4.700
60 H TYR 11 H TYR 11 -6.381 6.325 -3.492
61 HA TYR 11 HA TYR 11 -5.785 9.132 -3.147
62 1HB TYR 11 2HB TYR 11 -6.592 9.828 -5.414
63 2HB TYR 11 1HB TYR 11 -5.108 8.880 -5.500
64 HD1 TYR 11 HD1 TYR 11 -5.055 6.738 -6.570
65 HD2 TYR 11 HD2 TYR 11 -8.798 8.744 -5.925
66 HE1 TYR 11 HE1 TYR 11 -6.190 5.092 -8.037
67 HE2 TYR 11 HE2 TYR 11 -9.933 7.098 -7.393
68 HH TYR 11 HH TYR 11 -8.458 4.197 -8.383
69 H CYS 12 H CYS 12 -8.089 10.293 -3.998
70 HA CYS 12 HA CYS 12 -10.163 8.756 -2.515
71 1HB CYS 12 2HB CYS 12 -9.506 11.610 -3.080
72 2HB CYS 12 1HB CYS 12 -11.217 11.221 -2.907
73 1HN NH2 13 1HT CYS 12 -11.109 7.373 -4.129
74 2HN NH2 13 2HT CYS 12 -11.835 7.958 -5.548
Start of MODEL 14
1 1H ACE 1 1HA ACE 1 -11.739 8.270 2.210
2 2H ACE 1 2HA ACE 1 -12.648 7.957 0.731
3 3H ACE 1 3HA ACE 1 -12.045 9.579 1.069
4 H CYS 2 H CYS 2 -9.455 9.233 1.737
5 HA CYS 2 HA CYS 2 -8.249 8.278 -0.792
6 1HB CYS 2 2HB CYS 2 -7.549 10.060 1.500
7 2HB CYS 2 1HB CYS 2 -6.215 9.335 0.600
8 H TYR 3 H TYR 3 -7.361 6.248 -0.903
9 HA TYR 3 HA TYR 3 -6.086 5.106 1.528
10 1HB TYR 3 2HB TYR 3 -8.661 4.520 0.870
11 2HB TYR 3 1HB TYR 3 -7.807 3.271 -0.036
12 HD1 TYR 3 HD1 TYR 3 -5.682 2.291 1.426
13 HD2 TYR 3 HD2 TYR 3 -9.356 3.874 2.991
14 HE1 TYR 3 HE1 TYR 3 -5.348 1.001 3.518
15 HE2 TYR 3 HE2 TYR 3 -9.021 2.584 5.081
16 HH TYR 3 HH TYR 3 -7.741 0.425 5.723
17 H CYS 4 H CYS 4 -4.317 3.828 1.074
18 HA CYS 4 HA CYS 4 -3.646 3.455 -1.809
19 1HB CYS 4 2HB CYS 4 -2.214 4.281 0.613
20 2HB CYS 4 1HB CYS 4 -1.352 3.037 -0.290
21 H SER 5 H SER 5 -5.001 1.494 -1.814
22 HA SER 5 HA SER 5 -4.255 -0.782 -0.136
23 1HB SER 5 2HB SER 5 -5.916 -0.758 -2.656
24 2HB SER 5 1HB SER 5 -6.051 -1.854 -1.283
25 HG SER 5 HG SER 5 -6.739 -0.097 -0.030
26 H LEU 6 H LEU 6 -4.207 -2.917 -1.822
27 HA LEU 6 HA LEU 6 -1.648 -2.522 -3.296
28 1HB LEU 6 2HB LEU 6 -3.009 -4.728 -1.814
29 2HB LEU 6 1HB LEU 6 -1.900 -5.176 -3.111
30 HG LEU 6 HG LEU 6 -1.139 -3.219 -0.936
31 1HD1 LEU 6 1HD1 LEU 6 -1.042 -6.225 -0.994
32 2HD1 LEU 6 2HD1 LEU 6 -1.501 -5.157 0.331
33 3HD1 LEU 6 3HD1 LEU 6 0.195 -5.319 -0.122
34 1HD2 LEU 6 1HD2 LEU 6 0.354 -4.829 -3.022
35 2HD2 LEU 6 2HD2 LEU 6 1.165 -4.039 -1.670
36 3HD2 LEU 6 3HD2 LEU 6 0.288 -3.074 -2.857
37 H ARG 7 H ARG 7 -4.999 -3.099 -3.854
38 HA ARG 7 HA ARG 7 -4.765 -4.621 -6.320
39 1HB ARG 7 2HB ARG 7 -7.020 -2.778 -5.457
40 2HB ARG 7 1HB ARG 7 -7.132 -4.174 -6.517
41 1HG ARG 7 2HG ARG 7 -7.230 -5.649 -4.786
42 2HG ARG 7 1HG ARG 7 -6.059 -4.765 -3.816
43 1HD ARG 7 2HD ARG 7 -8.985 -4.027 -4.196
44 2HD ARG 7 1HD ARG 7 -8.240 -4.650 -2.713
45 1HH1 ARG 7 2HH1 ARG 7 -8.352 -3.052 -0.901
46 2HH1 ARG 7 1HH1 ARG 7 -9.346 -1.639 -0.786
47 1HH2 ARG 7 1HH2 ARG 7 -8.705 -0.601 -4.032
48 2HH2 ARG 7 2HH2 ARG 7 -9.545 -0.250 -2.559
49 H GLY 8 H GLY 8 -5.822 -1.260 -5.758
50 1HA GLY 8 2HA GLY 8 -4.028 -0.079 -7.647
51 2HA GLY 8 1HA GLY 8 -5.590 -0.355 -8.417
52 H ASP 9 H ASP 9 -5.310 0.388 -4.963
53 HA ASP 9 HA ASP 9 -6.741 2.965 -5.512
54 1HB ASP 9 2HB ASP 9 -6.832 0.811 -3.487
55 2HB ASP 9 1HB ASP 9 -6.982 2.441 -2.831
56 H CYS 10 H CYS 10 -5.969 4.887 -4.545
57 HA CYS 10 HA CYS 10 -3.953 5.154 -2.563
58 1HB CYS 10 2HB CYS 10 -3.009 4.456 -5.253
59 2HB CYS 10 1HB CYS 10 -2.309 5.969 -4.690
60 H TYR 11 H TYR 11 -6.369 6.402 -3.430
61 HA TYR 11 HA TYR 11 -5.613 9.194 -3.292
62 1HB TYR 11 2HB TYR 11 -6.472 9.779 -5.572
63 2HB TYR 11 1HB TYR 11 -5.041 8.754 -5.642
64 HD1 TYR 11 HD1 TYR 11 -8.653 8.954 -6.248
65 HD2 TYR 11 HD2 TYR 11 -5.224 6.368 -6.249
66 HE1 TYR 11 HE1 TYR 11 -9.921 7.274 -7.561
67 HE2 TYR 11 HE2 TYR 11 -6.490 4.688 -7.562
68 HH TYR 11 HH TYR 11 -9.149 4.177 -7.812
69 H CYS 12 H CYS 12 -7.851 10.461 -4.058
70 HA CYS 12 HA CYS 12 -9.990 9.074 -2.512
71 1HB CYS 12 2HB CYS 12 -9.164 11.898 -3.081
72 2HB CYS 12 1HB CYS 12 -10.866 11.594 -2.734
73 1HN NH2 13 1HT CYS 12 -12.014 8.634 -3.532
74 2HN NH2 13 2HT CYS 12 -12.345 8.979 -5.161
Start of MODEL 15
1 1H ACE 1 1HA ACE 1 -10.803 2.720 -1.092
2 2H ACE 1 2HA ACE 1 -12.023 3.719 -0.301
3 3H ACE 1 3HA ACE 1 -10.594 3.198 0.592
4 H CYS 2 H CYS 2 -10.061 5.424 1.049
5 HA CYS 2 HA CYS 2 -9.160 7.021 -1.317
6 1HB CYS 2 2HB CYS 2 -10.030 7.720 1.499
7 2HB CYS 2 1HB CYS 2 -9.333 8.903 0.395
8 H TYR 3 H TYR 3 -7.502 4.956 -0.470
9 HA TYR 3 HA TYR 3 -5.141 6.465 0.510
10 1HB TYR 3 2HB TYR 3 -6.576 4.210 1.853
11 2HB TYR 3 1HB TYR 3 -4.818 4.270 1.986
12 HD1 TYR 3 HD1 TYR 3 -3.794 6.600 2.638
13 HD2 TYR 3 HD2 TYR 3 -7.882 5.476 3.330
14 HE1 TYR 3 HE1 TYR 3 -3.983 8.358 4.375
15 HE2 TYR 3 HE2 TYR 3 -8.070 7.235 5.068
16 HH TYR 3 HH TYR 3 -6.516 8.487 6.591
17 H CYS 4 H CYS 4 -3.267 4.566 0.611
18 HA CYS 4 HA CYS 4 -3.155 3.560 -2.157
19 1HB CYS 4 2HB CYS 4 -1.263 4.057 0.102
20 2HB CYS 4 1HB CYS 4 -0.774 2.949 -1.184
21 H SER 5 H SER 5 -4.815 1.943 -1.840
22 HA SER 5 HA SER 5 -4.427 -0.252 0.029
23 1HB SER 5 2HB SER 5 -6.221 0.170 -2.365
24 2HB SER 5 1HB SER 5 -6.387 -1.157 -1.218
25 HG SER 5 HG SER 5 -6.999 0.237 0.320
26 H LEU 6 H LEU 6 -4.944 -2.508 -1.449
27 HA LEU 6 HA LEU 6 -2.357 -2.889 -2.867
28 1HB LEU 6 2HB LEU 6 -4.400 -4.680 -1.550
29 2HB LEU 6 1HB LEU 6 -3.067 -5.333 -2.504
30 HG LEU 6 HG LEU 6 -2.392 -3.291 -0.436
31 1HD1 LEU 6 1HD1 LEU 6 -3.862 -4.631 0.890
32 2HD1 LEU 6 2HD1 LEU 6 -2.235 -5.215 1.241
33 3HD1 LEU 6 3HD1 LEU 6 -3.282 -6.123 0.151
34 1HD2 LEU 6 1HD2 LEU 6 -1.152 -5.849 -1.493
35 2HD2 LEU 6 2HD2 LEU 6 -0.447 -4.892 -0.191
36 3HD2 LEU 6 3HD2 LEU 6 -0.616 -4.199 -1.803
37 H ARG 7 H ARG 7 -5.774 -2.722 -3.556
38 HA ARG 7 HA ARG 7 -5.711 -4.377 -5.943
39 1HB ARG 7 2HB ARG 7 -7.978 -3.798 -6.112
40 2HB ARG 7 1HB ARG 7 -7.678 -3.621 -4.389
41 1HG ARG 7 2HG ARG 7 -7.055 -1.105 -5.309
42 2HG ARG 7 1HG ARG 7 -8.355 -1.571 -6.407
43 1HD ARG 7 2HD ARG 7 -9.410 -0.527 -4.504
44 2HD ARG 7 1HD ARG 7 -9.668 -2.273 -4.308
45 1HH1 ARG 7 1HH2 ARG 7 -9.076 0.423 -1.800
46 2HH1 ARG 7 2HH2 ARG 7 -9.661 -0.524 -0.474
47 1HH2 ARG 7 2HH1 ARG 7 -8.557 -3.535 -1.795
48 2HH2 ARG 7 1HH1 ARG 7 -9.366 -2.766 -0.470
49 H GLY 8 H GLY 8 -4.547 -1.224 -5.276
50 1HA GLY 8 2HA GLY 8 -3.094 -0.316 -7.121
51 2HA GLY 8 1HA GLY 8 -4.454 -0.621 -8.198
52 H ASP 9 H ASP 9 -5.181 0.589 -4.990
53 HA ASP 9 HA ASP 9 -6.046 3.162 -6.242
54 1HB ASP 9 2HB ASP 9 -7.469 1.506 -4.792
55 2HB ASP 9 1HB ASP 9 -6.608 2.225 -3.430
56 H CYS 10 H CYS 10 -5.620 5.169 -4.923
57 HA CYS 10 HA CYS 10 -3.627 5.211 -2.816
58 1HB CYS 10 2HB CYS 10 -2.784 5.174 -5.630
59 2HB CYS 10 1HB CYS 10 -2.136 6.550 -4.744
60 H TYR 11 H TYR 11 -6.225 6.461 -3.712
61 HA TYR 11 HA TYR 11 -5.711 9.131 -2.737
62 1HB TYR 11 2HB TYR 11 -6.315 10.286 -4.872
63 2HB TYR 11 1HB TYR 11 -4.826 9.355 -5.024
64 HD1 TYR 11 HD1 TYR 11 -8.273 9.728 -6.134
65 HD2 TYR 11 HD2 TYR 11 -4.867 7.111 -6.150
66 HE1 TYR 11 HE1 TYR 11 -9.274 8.437 -8.001
67 HE2 TYR 11 HE2 TYR 11 -5.867 5.820 -8.017
68 HH TYR 11 HH TYR 11 -9.127 6.216 -8.984
69 H CYS 12 H CYS 12 -7.849 10.473 -3.048
70 HA CYS 12 HA CYS 12 -10.119 8.595 -2.569
71 1HB CYS 12 2HB CYS 12 -9.205 10.368 -0.894
72 2HB CYS 12 1HB CYS 12 -9.996 11.547 -1.934
73 1HN NH2 13 1HT CYS 12 -9.198 11.513 -4.439
74 2HN NH2 13 2HT CYS 12 -10.529 11.468 -5.492
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