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 |
|
|
597658 |
2n7t   |
25820 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 ACE 3 2H1 ACE 3 0.829 -6.425 0.890
2 H2 ACE 3 3H1 ACE 3 1.762 -5.785 2.267
3 H3 ACE 3 1H1 ACE 3 0.028 -6.194 2.459
4 H NLE 4 H NLE 4 0.115 -3.924 3.280
5 HA NLE 4 HA NLE 4 -0.866 -2.077 1.170
6 HB2 NLE 4 2HB NLE 4 -2.215 -2.281 3.042
7 HB3 NLE 4 1HB NLE 4 -1.665 -0.646 2.936
8 HG2 NLE 4 2HG NLE 4 -0.182 -0.849 4.880
9 HG3 NLE 4 1HG NLE 4 -0.327 -2.595 4.900
10 HD2 NLE 4 2HD NLE 4 -1.714 -1.835 6.676
11 HD3 NLE 4 1HD NLE 4 -2.808 -2.408 5.424
12 HE1 NLE 4 3HE NLE 4 -2.115 0.560 6.010
13 HE2 NLE 4 1HE NLE 4 -3.209 0.034 4.706
14 HE3 NLE 4 2HE NLE 4 -3.643 -0.258 6.406
15 H ASP 5 H ASP 5 0.287 -0.772 0.128
16 HA ASP 5 HA ASP 5 2.978 0.312 1.188
17 HB2 ASP 5 HB2 ASP 5 2.026 -0.455 -1.653
18 HB3 ASP 5 1HB ASP 5 3.405 0.567 -1.390
19 H TRP 6 H TRP 6 3.208 2.411 1.456
20 HA TRP 6 HA TRP 6 0.979 4.187 1.509
21 HB2 TRP 6 1HB TRP 6 3.039 4.285 2.953
22 HB3 TRP 6 HB2 TRP 6 3.985 4.869 1.598
23 HD1 TRP 6 HD TRP 6 3.483 7.474 0.748
24 HE1 TRP 6 1HE TRP 6 2.450 9.615 1.917
25 HE3 TRP 6 3HE TRP 6 1.239 5.002 4.596
26 HZ2 TRP 6 2HZ TRP 6 0.783 9.968 4.187
27 HZ3 TRP 6 3HZ TRP 6 -0.145 6.287 6.198
28 HH2 TRP 6 HH TRP 6 -0.372 8.729 5.998
29 HA PRO 7 HA PRO 7 0.119 6.341 1.243
30 HB2 PRO 7 HB2 PRO 7 -1.675 7.843 -0.098
31 HB3 PRO 7 1HB PRO 7 0.031 8.281 0.003
32 HG2 PRO 7 HG2 PRO 7 -1.352 6.797 -2.315
33 HG3 PRO 7 1HG PRO 7 -0.380 8.289 -2.417
34 HD2 PRO 7 HD2 PRO 7 0.735 5.782 -2.859
35 HD3 PRO 7 1HD PRO 7 1.680 7.090 -2.094
36 HE1 4J2 8 1HE BNA 8 -3.115 4.008 5.441
37 HE3 4J2 8 3HE BNA 8 1.844 1.607 4.692
38 HE4 4J2 8 4HE BNA 8 2.323 2.274 7.002
39 H 4J2 8 H BNA 8 -0.583 3.663 -0.374
40 HA 4J2 8 HA BNA 8 -3.454 3.407 0.725
41 HB2 4J2 8 2HB BNA 8 -2.815 1.114 1.540
42 HB1 4J2 8 1HB BNA 8 -1.190 1.328 1.001
43 HD1 4J2 8 1HD BNA 8 -3.604 3.270 3.140
44 HD2 4J2 8 2HD BNA 8 0.275 1.547 2.782
45 HZ2 4J2 8 2HZ BNA 8 -1.535 4.068 7.378
46 HZ23 4J2 8 3HZ BNA 8 0.647 3.493 8.334
47 H ARG 9 H ARG 9 -1.112 1.604 -1.218
48 HA ARG 9 HA ARG 9 -3.363 0.386 -2.877
49 HB2 ARG 9 1HB ARG 9 -1.743 -0.168 -4.587
50 HB3 ARG 9 HB2 ARG 9 -1.784 1.547 -4.315
51 HG2 ARG 9 1HG ARG 9 0.386 1.179 -2.836
52 HG3 ARG 9 HG2 ARG 9 0.429 -0.454 -3.466
53 HD2 ARG 9 1HD ARG 9 0.706 0.372 -5.795
54 HD3 ARG 9 HD2 ARG 9 0.461 2.043 -5.310
55 HH11 ARG 9 HH12 ARG 9 1.264 3.137 -3.639
56 HH12 ARG 9 HH11 ARG 9 2.796 3.829 -2.887
57 HH21 ARG 9 HH21 ARG 9 4.594 1.245 -4.226
58 HH22 ARG 9 HH22 ARG 9 4.634 2.843 -3.295
59 H TRP 10 H TRP 10 -3.418 -1.824 -2.958
60 HA TRP 10 HA TRP 10 -1.883 -3.373 -0.810
61 HB2 TRP 10 1HB TRP 10 -4.387 -3.450 -0.707
62 HB3 TRP 10 HB2 TRP 10 -4.438 -4.170 -2.303
63 HD1 TRP 10 HD TRP 10 -3.881 -6.698 -2.507
64 HE1 TRP 10 1HE TRP 10 -3.461 -8.767 -0.825
65 HE3 TRP 10 3HE TRP 10 -3.259 -3.885 1.616
66 HZ2 TRP 10 2HZ TRP 10 -2.895 -8.865 1.980
67 HZ3 TRP 10 3HZ TRP 10 -2.786 -4.973 3.808
68 HH2 TRP 10 HH TRP 10 -2.605 -7.427 3.980
69 H LYS 11 H LYS 11 -0.146 -4.289 -1.558
70 HA LYS 11 HA LYS 11 0.308 -4.790 -4.472
71 HB2 LYS 11 HB2 LYS 11 2.556 -4.891 -4.039
72 HB3 LYS 11 1HB LYS 11 1.949 -3.680 -2.950
73 HG2 LYS 11 HG2 LYS 11 1.993 -5.594 -1.102
74 HG3 LYS 11 1HG LYS 11 2.853 -6.546 -2.295
75 HD2 LYS 11 HD2 LYS 11 4.698 -5.664 -1.271
76 HD3 LYS 11 1HD LYS 11 4.500 -4.373 -2.430
77 HE2 LYS 11 HE2 LYS 11 3.482 -4.366 0.495
78 HE3 LYS 11 1HE LYS 11 4.980 -3.640 -0.045
79 HZ1 LYS 11 HZ LYS 11 2.160 -2.618 -0.701
80 HN1 NH2 12 H NH2 12 -0.533 -7.108 -1.925
81 HN2 NH2 12 2HN NH2 12 -0.276 -8.534 -3.063
Start of MODEL 2
1 H1 ACE 3 2H1 ACE 3 0.543 -6.731 1.786
2 H2 ACE 3 3H1 ACE 3 1.716 -5.783 2.736
3 H3 ACE 3 1H1 ACE 3 0.071 -6.102 3.381
4 H NLE 4 H NLE 4 0.535 -3.633 3.501
5 HA NLE 4 HA NLE 4 -0.870 -2.293 1.130
6 HB2 NLE 4 2HB NLE 4 -1.569 -0.575 2.720
7 HB3 NLE 4 1HB NLE 4 -0.692 -1.328 4.025
8 HG2 NLE 4 2HG NLE 4 -2.275 -3.359 3.753
9 HG3 NLE 4 1HG NLE 4 -3.169 -2.449 2.539
10 HD2 NLE 4 2HD NLE 4 -2.766 -1.570 5.480
11 HD3 NLE 4 1HD NLE 4 -4.166 -2.444 4.878
12 HE1 NLE 4 3HE NLE 4 -3.353 0.411 4.022
13 HE2 NLE 4 1HE NLE 4 -4.712 -0.493 3.304
14 HE3 NLE 4 2HE NLE 4 -4.741 -0.043 5.027
15 H ASP 5 H ASP 5 0.242 -0.924 -0.022
16 HA ASP 5 HA ASP 5 2.979 0.152 0.892
17 HB2 ASP 5 HB2 ASP 5 1.816 -0.482 -1.897
18 HB3 ASP 5 1HB ASP 5 3.109 0.669 -1.726
19 H TRP 6 H TRP 6 3.217 2.246 1.222
20 HA TRP 6 HA TRP 6 1.025 4.111 1.432
21 HB2 TRP 6 1HB TRP 6 3.195 4.130 2.733
22 HB3 TRP 6 HB2 TRP 6 4.059 4.667 1.306
23 HD1 TRP 6 HD TRP 6 3.609 7.285 0.483
24 HE1 TRP 6 1HE TRP 6 2.714 9.464 1.694
25 HE3 TRP 6 3HE TRP 6 1.496 4.904 4.462
26 HZ2 TRP 6 2HZ TRP 6 1.188 9.882 4.051
27 HZ3 TRP 6 3HZ TRP 6 0.246 6.242 6.129
28 HH2 TRP 6 HH TRP 6 0.093 8.690 5.928
29 HA PRO 7 HA PRO 7 0.287 6.374 1.118
30 HB2 PRO 7 HB2 PRO 7 -1.543 7.855 -0.208
31 HB3 PRO 7 1HB PRO 7 0.182 8.228 -0.259
32 HG2 PRO 7 HG2 PRO 7 -1.419 6.642 -2.358
33 HG3 PRO 7 1HG PRO 7 -0.401 8.077 -2.639
34 HD2 PRO 7 HD2 PRO 7 0.574 5.484 -2.962
35 HD3 PRO 7 1HD PRO 7 1.628 6.807 -2.385
36 HE1 4J2 8 1HE BNA 8 -2.753 4.194 5.604
37 HE3 4J2 8 3HE BNA 8 1.942 1.407 4.545
38 HE4 4J2 8 4HE BNA 8 2.618 2.024 6.819
39 H 4J2 8 H BNA 8 -0.677 3.687 -0.399
40 HA 4J2 8 HA BNA 8 -3.480 3.579 0.879
41 HB2 4J2 8 2HB BNA 8 -2.931 1.283 1.710
42 HB1 4J2 8 1HB BNA 8 -1.335 1.365 1.070
43 HD1 4J2 8 1HD BNA 8 -3.427 3.543 3.325
44 HD2 4J2 8 2HD BNA 8 0.252 1.473 2.741
45 HZ2 4J2 8 2HZ BNA 8 -1.065 4.097 7.445
46 HZ23 4J2 8 3HZ BNA 8 1.126 3.356 8.259
47 H ARG 9 H ARG 9 -1.274 1.671 -1.126
48 HA ARG 9 HA ARG 9 -3.611 0.519 -2.703
49 HB2 ARG 9 1HB ARG 9 -2.118 0.174 -4.585
50 HB3 ARG 9 HB2 ARG 9 -2.245 1.862 -4.189
51 HG2 ARG 9 1HG ARG 9 0.101 1.656 -3.028
52 HG3 ARG 9 HG2 ARG 9 0.159 0.005 -3.618
53 HD2 ARG 9 1HD ARG 9 1.422 1.256 -5.186
54 HD3 ARG 9 HD2 ARG 9 -0.065 0.943 -6.043
55 HH11 ARG 9 HH12 ARG 9 -1.574 2.038 -6.745
56 HH12 ARG 9 HH11 ARG 9 -2.189 3.667 -7.347
57 HH21 ARG 9 HH21 ARG 9 0.192 5.271 -5.520
58 HH22 ARG 9 HH22 ARG 9 -1.237 5.433 -6.681
59 H TRP 10 H TRP 10 -3.404 -1.714 -3.174
60 HA TRP 10 HA TRP 10 -2.118 -3.282 -0.918
61 HB2 TRP 10 1HB TRP 10 -4.554 -3.582 -1.435
62 HB3 TRP 10 HB2 TRP 10 -4.163 -4.139 -3.047
63 HD1 TRP 10 HD TRP 10 -3.682 -6.632 -3.320
64 HE1 TRP 10 1HE TRP 10 -3.372 -8.812 -1.765
65 HE3 TRP 10 3HE TRP 10 -3.529 -4.132 1.058
66 HZ2 TRP 10 2HZ TRP 10 -3.024 -9.113 1.058
67 HZ3 TRP 10 3HZ TRP 10 -3.188 -5.374 3.178
68 HH2 TRP 10 HH TRP 10 -2.932 -7.829 3.178
69 H LYS 11 H LYS 11 -0.430 -4.604 -1.160
70 HA LYS 11 HA LYS 11 1.251 -4.465 -3.544
71 HB2 LYS 11 HB2 LYS 11 1.893 -4.444 -1.055
72 HB3 LYS 11 1HB LYS 11 1.463 -6.134 -0.974
73 HG2 LYS 11 HG2 LYS 11 3.820 -6.017 -1.131
74 HG3 LYS 11 1HG LYS 11 3.247 -6.671 -2.655
75 HD2 LYS 11 HD2 LYS 11 5.015 -5.179 -3.197
76 HD3 LYS 11 1HD LYS 11 3.583 -4.355 -3.746
77 HE2 LYS 11 HE2 LYS 11 4.903 -3.781 -0.991
78 HE3 LYS 11 1HE LYS 11 5.471 -3.027 -2.477
79 HZ1 LYS 11 HZ LYS 11 2.612 -2.476 -2.322
80 HN1 NH2 12 H NH2 12 -0.299 -8.265 -3.843
81 HN2 NH2 12 2HN NH2 12 -0.709 -7.292 -2.333
Start of MODEL 3
1 H1 ACE 3 2H1 ACE 3 0.416 -6.289 2.761
2 H2 ACE 3 3H1 ACE 3 1.304 -6.675 1.267
3 H3 ACE 3 1H1 ACE 3 2.085 -5.680 2.516
4 H NLE 4 H NLE 4 0.710 -3.739 3.130
5 HA NLE 4 HA NLE 4 -0.628 -2.371 0.750
6 HB2 NLE 4 2HB NLE 4 -1.347 -0.677 2.355
7 HB3 NLE 4 1HB NLE 4 -0.482 -1.438 3.665
8 HG2 NLE 4 2HG NLE 4 -2.138 -3.416 3.462
9 HG3 NLE 4 1HG NLE 4 -2.924 -2.547 2.143
10 HD2 NLE 4 2HD NLE 4 -4.253 -2.146 4.093
11 HD3 NLE 4 1HD NLE 4 -3.473 -0.625 3.689
12 HE1 NLE 4 3HE NLE 4 -1.782 -0.978 5.552
13 HE2 NLE 4 1HE NLE 4 -3.440 -1.076 6.176
14 HE3 NLE 4 2HE NLE 4 -2.505 -2.570 5.914
15 H ASP 5 H ASP 5 0.396 -0.806 -0.293
16 HA ASP 5 HA ASP 5 3.093 0.303 0.707
17 HB2 ASP 5 HB2 ASP 5 1.867 0.154 -2.120
18 HB3 ASP 5 1HB ASP 5 3.317 1.052 -1.743
19 H TRP 6 H TRP 6 3.078 2.283 1.519
20 HA TRP 6 HA TRP 6 0.797 4.010 1.751
21 HB2 TRP 6 1HB TRP 6 2.817 3.913 3.270
22 HB3 TRP 6 HB2 TRP 6 3.788 4.707 2.048
23 HD1 TRP 6 HD TRP 6 3.267 7.403 1.588
24 HE1 TRP 6 1HE TRP 6 2.136 9.324 3.023
25 HE3 TRP 6 3HE TRP 6 0.939 4.337 4.923
26 HZ2 TRP 6 2HZ TRP 6 0.372 9.297 5.248
27 HZ3 TRP 6 3HZ TRP 6 -0.538 5.335 6.639
28 HH2 TRP 6 HH TRP 6 -0.819 7.776 6.802
29 HA PRO 7 HA PRO 7 -0.057 6.220 1.740
30 HB2 PRO 7 HB2 PRO 7 -1.828 7.846 0.506
31 HB3 PRO 7 1HB PRO 7 -0.139 8.298 0.743
32 HG2 PRO 7 HG2 PRO 7 -1.380 7.089 -1.803
33 HG3 PRO 7 1HG PRO 7 -0.433 8.593 -1.675
34 HD2 PRO 7 HD2 PRO 7 0.750 6.174 -2.366
35 HD3 PRO 7 1HD PRO 7 1.633 7.388 -1.400
36 HE1 4J2 8 1HE BNA 8 -3.622 3.213 5.446
37 HE3 4J2 8 3HE BNA 8 1.479 1.117 4.729
38 HE4 4J2 8 4HE BNA 8 1.727 1.346 7.159
39 H 4J2 8 H BNA 8 -0.687 3.805 -0.325
40 HA 4J2 8 HA BNA 8 -3.576 3.349 0.635
41 HB2 4J2 8 2HB BNA 8 -2.906 0.991 1.227
42 HB1 4J2 8 1HB BNA 8 -1.262 1.313 0.826
43 HD1 4J2 8 1HD BNA 8 -3.883 2.905 3.017
44 HD2 4J2 8 2HD BNA 8 0.087 1.382 2.702
45 HZ2 4J2 8 2HZ BNA 8 -2.220 2.947 7.498
46 HZ23 4J2 8 3HZ BNA 8 -0.107 2.255 8.531
47 H ARG 9 H ARG 9 -1.082 1.753 -1.330
48 HA ARG 9 HA ARG 9 -3.244 0.682 -3.205
49 HB2 ARG 9 1HB ARG 9 -1.470 2.062 -4.343
50 HB3 ARG 9 HB2 ARG 9 -0.224 1.014 -3.683
51 HG2 ARG 9 1HG ARG 9 -0.520 0.459 -5.961
52 HG3 ARG 9 HG2 ARG 9 -1.093 -0.919 -5.055
53 HD2 ARG 9 1HD ARG 9 -3.009 1.246 -6.192
54 HD3 ARG 9 HD2 ARG 9 -2.447 -0.100 -7.156
55 HH11 ARG 9 HH12 ARG 9 -4.795 1.492 -5.572
56 HH12 ARG 9 HH11 ARG 9 -6.414 0.867 -4.962
57 HH21 ARG 9 HH21 ARG 9 -5.232 -2.319 -4.923
58 HH22 ARG 9 HH22 ARG 9 -6.662 -1.194 -4.609
59 H TRP 10 H TRP 10 -3.060 -1.524 -3.640
60 HA TRP 10 HA TRP 10 -2.020 -3.186 -1.271
61 HB2 TRP 10 1HB TRP 10 -4.471 -3.193 -1.453
62 HB3 TRP 10 HB2 TRP 10 -4.398 -3.680 -3.131
63 HD1 TRP 10 HD TRP 10 -4.471 -6.162 -3.628
64 HE1 TRP 10 1HE TRP 10 -4.148 -8.503 -2.356
65 HE3 TRP 10 3HE TRP 10 -2.982 -4.176 0.745
66 HZ2 TRP 10 2HZ TRP 10 -3.308 -9.145 0.299
67 HZ3 TRP 10 3HZ TRP 10 -2.327 -5.656 2.624
68 HH2 TRP 10 HH TRP 10 -2.489 -8.114 2.403
69 H LYS 11 H LYS 11 -0.399 -4.459 -1.650
70 HA LYS 11 HA LYS 11 -0.027 -5.849 -4.372
71 HB2 LYS 11 HB2 LYS 11 2.003 -5.114 -2.195
72 HB3 LYS 11 1HB LYS 11 2.343 -6.300 -3.439
73 HG2 LYS 11 HG2 LYS 11 2.004 -4.634 -5.257
74 HG3 LYS 11 1HG LYS 11 1.528 -3.400 -4.102
75 HD2 LYS 11 HD2 LYS 11 4.308 -4.722 -4.262
76 HD3 LYS 11 1HD LYS 11 3.893 -3.167 -4.946
77 HE2 LYS 11 HE2 LYS 11 3.912 -3.842 -1.934
78 HE3 LYS 11 1HE LYS 11 5.151 -2.948 -2.818
79 HZ1 LYS 11 HZ LYS 11 2.447 -1.676 -3.053
80 HN1 NH2 12 H NH2 12 0.188 -6.555 -0.789
81 HN2 NH2 12 2HN NH2 12 -0.314 -8.299 -1.097
Start of MODEL 4
1 H1 ACE 3 2H1 ACE 3 1.424 -5.656 1.022
2 H2 ACE 3 3H1 ACE 3 -0.162 -4.875 0.799
3 H3 ACE 3 1H1 ACE 3 1.353 -3.913 0.651
4 H NLE 4 H NLE 4 0.372 -3.251 4.212
5 HA NLE 4 HA NLE 4 -0.567 -2.480 1.461
6 HB2 NLE 4 2HB NLE 4 -2.158 -2.126 3.109
7 HB3 NLE 4 1HB NLE 4 -1.629 -0.563 2.584
8 HG2 NLE 4 2HG NLE 4 -0.228 -0.309 4.689
9 HG3 NLE 4 1HG NLE 4 -0.784 -1.864 5.264
10 HD2 NLE 4 2HD NLE 4 -2.676 0.497 4.639
11 HD3 NLE 4 1HD NLE 4 -1.990 0.176 6.219
12 HE1 NLE 4 3HE NLE 4 -3.142 -2.099 6.281
13 HE2 NLE 4 1HE NLE 4 -4.295 -0.753 6.108
14 HE3 NLE 4 2HE NLE 4 -3.883 -1.751 4.696
15 H ASP 5 H ASP 5 0.287 -1.049 0.167
16 HA ASP 5 HA ASP 5 3.031 0.155 0.813
17 HB2 ASP 5 HB2 ASP 5 1.571 -0.497 -1.829
18 HB3 ASP 5 1HB ASP 5 2.966 0.552 -1.791
19 H TRP 6 H TRP 6 3.157 2.240 1.269
20 HA TRP 6 HA TRP 6 0.973 4.107 1.375
21 HB2 TRP 6 1HB TRP 6 3.088 4.174 2.736
22 HB3 TRP 6 HB2 TRP 6 4.012 4.640 1.323
23 HD1 TRP 6 HD TRP 6 3.641 7.224 0.372
24 HE1 TRP 6 1HE TRP 6 2.775 9.477 1.465
25 HE3 TRP 6 3HE TRP 6 1.371 5.074 4.388
26 HZ2 TRP 6 2HZ TRP 6 1.197 10.032 3.760
27 HZ3 TRP 6 3HZ TRP 6 0.108 6.508 5.962
28 HH2 TRP 6 HH TRP 6 0.021 8.949 5.654
29 HA PRO 7 HA PRO 7 0.219 6.305 1.063
30 HB2 PRO 7 HB2 PRO 7 -1.517 7.876 -0.275
31 HB3 PRO 7 1HB PRO 7 0.215 8.212 -0.240
32 HG2 PRO 7 HG2 PRO 7 -1.331 6.750 -2.466
33 HG3 PRO 7 1HG PRO 7 -0.270 8.170 -2.645
34 HD2 PRO 7 HD2 PRO 7 0.664 5.574 -3.035
35 HD3 PRO 7 1HD PRO 7 1.718 6.847 -2.359
36 HE1 4J2 8 1HE BNA 8 -3.137 4.249 5.388
37 HE3 4J2 8 3HE BNA 8 1.783 1.794 4.562
38 HE4 4J2 8 4HE BNA 8 2.328 2.506 6.846
39 H 4J2 8 H BNA 8 -0.677 3.656 -0.503
40 HA 4J2 8 HA BNA 8 -3.540 3.557 0.630
41 HB2 4J2 8 2HB BNA 8 -3.005 1.293 1.566
42 HB1 4J2 8 1HB BNA 8 -1.378 1.380 1.007
43 HD1 4J2 8 1HD BNA 8 -3.693 3.454 3.119
44 HD2 4J2 8 2HD BNA 8 0.164 1.703 2.694
45 HZ2 4J2 8 2HZ BNA 8 -1.502 4.351 7.276
46 HZ23 4J2 8 3HZ BNA 8 0.698 3.775 8.190
47 H ARG 9 H ARG 9 -1.248 1.570 -1.171
48 HA ARG 9 HA ARG 9 -3.514 0.339 -2.815
49 HB2 ARG 9 1HB ARG 9 -1.814 1.588 -4.201
50 HB3 ARG 9 HB2 ARG 9 -0.517 0.600 -3.524
51 HG2 ARG 9 1HG ARG 9 -1.522 -1.454 -4.576
52 HG3 ARG 9 HG2 ARG 9 -2.870 -0.490 -5.196
53 HD2 ARG 9 1HD ARG 9 -1.262 0.871 -6.597
54 HD3 ARG 9 HD2 ARG 9 0.107 -0.055 -5.932
55 HH11 ARG 9 HH11 ARG 9 0.424 0.398 -8.204
56 HH12 ARG 9 HH12 ARG 9 0.603 -0.523 -9.790
57 HH21 ARG 9 HH21 ARG 9 -1.609 -2.874 -8.703
58 HH22 ARG 9 HH22 ARG 9 -0.503 -2.308 -10.071
59 H TRP 10 H TRP 10 -3.373 -1.905 -2.935
60 HA TRP 10 HA TRP 10 -1.894 -3.347 -0.688
61 HB2 TRP 10 1HB TRP 10 -4.409 -3.626 -0.745
62 HB3 TRP 10 HB2 TRP 10 -4.291 -4.364 -2.326
63 HD1 TRP 10 HD TRP 10 -3.408 -6.814 -2.451
64 HE1 TRP 10 1HE TRP 10 -2.632 -8.752 -0.753
65 HE3 TRP 10 3HE TRP 10 -3.343 -3.900 1.653
66 HZ2 TRP 10 2HZ TRP 10 -2.067 -8.724 2.049
67 HZ3 TRP 10 3HZ TRP 10 -2.576 -4.841 3.825
68 HH2 TRP 10 HH TRP 10 -1.943 -7.214 4.013
69 H LYS 11 H LYS 11 -0.274 -4.701 -1.219
70 HA LYS 11 HA LYS 11 0.887 -4.586 -3.909
71 HB2 LYS 11 HB2 LYS 11 2.000 -4.443 -1.565
72 HB3 LYS 11 1HB LYS 11 1.734 -6.170 -1.425
73 HG2 LYS 11 HG2 LYS 11 3.956 -5.957 -2.093
74 HG3 LYS 11 1HG LYS 11 3.129 -6.472 -3.550
75 HD2 LYS 11 HD2 LYS 11 4.705 -4.802 -4.211
76 HD3 LYS 11 1HD LYS 11 3.157 -4.021 -4.387
77 HE2 LYS 11 HE2 LYS 11 4.864 -3.697 -1.815
78 HE3 LYS 11 1HE LYS 11 5.237 -2.772 -3.261
79 HZ1 LYS 11 HZ LYS 11 2.605 -2.020 -3.031
80 HN1 NH2 12 H NH2 12 -0.907 -5.779 -5.081
81 HN2 NH2 12 2HN NH2 12 -0.743 -7.610 -5.142
Start of MODEL 5
1 H1 ACE 3 2H1 ACE 3 0.221 -6.271 1.971
2 H2 ACE 3 3H1 ACE 3 1.359 -6.334 0.602
3 H3 ACE 3 1H1 ACE 3 1.917 -5.727 2.179
4 H NLE 4 H NLE 4 0.451 -3.899 3.007
5 HA NLE 4 HA NLE 4 -0.652 -2.083 0.905
6 HB2 NLE 4 2HB NLE 4 -1.978 -2.368 2.799
7 HB3 NLE 4 1HB NLE 4 -1.490 -0.714 2.695
8 HG2 NLE 4 2HG NLE 4 0.197 -1.064 4.560
9 HG3 NLE 4 1HG NLE 4 -0.325 -2.731 4.729
10 HD2 NLE 4 2HD NLE 4 -2.173 -0.269 5.081
11 HD3 NLE 4 1HD NLE 4 -1.330 -1.072 6.391
12 HE1 NLE 4 3HE NLE 4 -2.593 -3.238 5.906
13 HE2 NLE 4 1HE NLE 4 -3.679 -1.883 6.301
14 HE3 NLE 4 2HE NLE 4 -3.493 -2.402 4.612
15 H ASP 5 H ASP 5 0.508 -0.771 -0.161
16 HA ASP 5 HA ASP 5 3.116 0.442 0.920
17 HB2 ASP 5 HB2 ASP 5 1.988 0.143 -1.948
18 HB3 ASP 5 1HB ASP 5 3.429 1.042 -1.565
19 H TRP 6 H TRP 6 3.100 2.494 1.609
20 HA TRP 6 HA TRP 6 0.799 4.171 1.751
21 HB2 TRP 6 1HB TRP 6 2.828 4.235 3.246
22 HB3 TRP 6 HB2 TRP 6 3.763 4.989 1.971
23 HD1 TRP 6 HD TRP 6 3.123 7.631 1.342
24 HE1 TRP 6 1HE TRP 6 1.948 9.597 2.671
25 HE3 TRP 6 3HE TRP 6 0.963 4.702 4.906
26 HZ2 TRP 6 2HZ TRP 6 0.224 9.649 4.927
27 HZ3 TRP 6 3HZ TRP 6 -0.519 5.757 6.585
28 HH2 TRP 6 HH TRP 6 -0.886 8.190 6.596
29 HA PRO 7 HA PRO 7 -0.181 6.288 1.639
30 HB2 PRO 7 HB2 PRO 7 -2.020 7.794 0.358
31 HB3 PRO 7 1HB PRO 7 -0.350 8.324 0.566
32 HG2 PRO 7 HG2 PRO 7 -1.554 6.974 -1.925
33 HG3 PRO 7 1HG PRO 7 -0.673 8.522 -1.858
34 HD2 PRO 7 HD2 PRO 7 0.607 6.126 -2.469
35 HD3 PRO 7 1HD PRO 7 1.445 7.418 -1.565
36 HE1 4J2 8 1HE BNA 8 -3.562 3.449 5.428
37 HE3 4J2 8 3HE BNA 8 1.601 1.464 4.860
38 HE4 4J2 8 4HE BNA 8 1.853 1.918 7.257
39 H 4J2 8 H BNA 8 -0.661 3.759 -0.293
40 HA 4J2 8 HA BNA 8 -3.545 3.194 0.620
41 HB2 4J2 8 2HB BNA 8 -2.780 0.922 1.364
42 HB1 4J2 8 1HB BNA 8 -1.143 1.285 0.956
43 HD1 4J2 8 1HD BNA 8 -3.824 2.918 3.037
44 HD2 4J2 8 2HD BNA 8 0.182 1.479 2.834
45 HZ2 4J2 8 2HZ BNA 8 -2.141 3.412 7.485
46 HZ23 4J2 8 3HZ BNA 8 -0.002 2.883 8.558
47 H ARG 9 H ARG 9 -0.905 1.661 -1.190
48 HA ARG 9 HA ARG 9 -2.909 0.575 -3.263
49 HB2 ARG 9 1HB ARG 9 0.140 0.919 -3.495
50 HB3 ARG 9 HB2 ARG 9 -0.856 0.102 -4.669
51 HG2 ARG 9 1HG ARG 9 -2.157 2.230 -5.132
52 HG3 ARG 9 HG2 ARG 9 -1.174 3.076 -3.947
53 HD2 ARG 9 1HD ARG 9 -0.232 3.627 -6.082
54 HD3 ARG 9 HD2 ARG 9 0.922 2.514 -5.328
55 HH11 ARG 9 HH11 ARG 9 1.732 3.114 -7.380
56 HH12 ARG 9 HH12 ARG 9 2.127 2.367 -9.017
57 HH21 ARG 9 HH21 ARG 9 -0.518 0.241 -8.713
58 HH22 ARG 9 HH22 ARG 9 0.905 0.800 -9.752
59 H TRP 10 H TRP 10 -3.247 -1.548 -3.155
60 HA TRP 10 HA TRP 10 -1.805 -3.218 -1.064
61 HB2 TRP 10 1HB TRP 10 -4.276 -3.017 -0.937
62 HB3 TRP 10 HB2 TRP 10 -4.445 -3.697 -2.542
63 HD1 TRP 10 HD TRP 10 -4.402 -6.257 -2.781
64 HE1 TRP 10 1HE TRP 10 -4.166 -8.413 -1.187
65 HE3 TRP 10 3HE TRP 10 -3.037 -3.703 1.329
66 HZ2 TRP 10 2HZ TRP 10 -3.349 -8.692 1.544
67 HZ3 TRP 10 3HZ TRP 10 -2.473 -4.926 3.428
68 HH2 TRP 10 HH TRP 10 -2.627 -7.385 3.527
69 H LYS 11 H LYS 11 -0.229 -4.423 -1.696
70 HA LYS 11 HA LYS 11 0.039 -5.613 -4.480
71 HB2 LYS 11 HB2 LYS 11 1.836 -5.623 -1.998
72 HB3 LYS 11 1HB LYS 11 2.236 -6.505 -3.454
73 HG2 LYS 11 HG2 LYS 11 2.399 -4.506 -4.824
74 HG3 LYS 11 1HG LYS 11 1.683 -3.480 -3.596
75 HD2 LYS 11 HD2 LYS 11 4.394 -4.912 -3.276
76 HD3 LYS 11 1HD LYS 11 4.211 -3.272 -3.861
77 HE2 LYS 11 HE2 LYS 11 3.357 -4.220 -1.051
78 HE3 LYS 11 1HE LYS 11 4.865 -3.407 -1.438
79 HZ1 LYS 11 HZ LYS 11 2.069 -2.120 -1.659
80 HN1 NH2 12 H NH2 12 -0.471 -7.047 -1.164
81 HN2 NH2 12 2HN NH2 12 -0.901 -8.670 -1.912
Start of MODEL 6
1 H1 ACE 3 2H1 ACE 3 1.975 -5.678 2.496
2 H2 ACE 3 3H1 ACE 3 0.236 -6.096 2.633
3 H3 ACE 3 1H1 ACE 3 1.110 -6.405 1.117
4 H NLE 4 H NLE 4 0.467 -3.733 3.346
5 HA NLE 4 HA NLE 4 -0.577 -2.043 1.105
6 HB2 NLE 4 2HB NLE 4 -1.962 -2.216 2.963
7 HB3 NLE 4 1HB NLE 4 -1.456 -0.573 2.794
8 HG2 NLE 4 2HG NLE 4 0.158 -0.832 4.731
9 HG3 NLE 4 1HG NLE 4 -0.374 -2.487 4.966
10 HD2 NLE 4 2HD NLE 4 -2.220 -0.005 5.136
11 HD3 NLE 4 1HD NLE 4 -1.427 -0.750 6.510
12 HE1 NLE 4 3HE NLE 4 -3.540 -2.153 4.728
13 HE2 NLE 4 1HE NLE 4 -2.686 -2.930 6.087
14 HE3 NLE 4 2HE NLE 4 -3.774 -1.554 6.383
15 H ASP 5 H ASP 5 0.655 -0.837 -0.016
16 HA ASP 5 HA ASP 5 3.172 0.535 1.105
17 HB2 ASP 5 HB2 ASP 5 2.138 0.074 -1.778
18 HB3 ASP 5 1HB ASP 5 3.420 1.191 -1.423
19 H TRP 6 H TRP 6 3.235 2.708 1.444
20 HA TRP 6 HA TRP 6 0.824 4.329 1.582
21 HB2 TRP 6 1HB TRP 6 2.890 4.576 3.010
22 HB3 TRP 6 HB2 TRP 6 3.772 5.217 1.637
23 HD1 TRP 6 HD TRP 6 3.225 7.797 0.895
24 HE1 TRP 6 1HE TRP 6 1.927 9.836 1.987
25 HE3 TRP 6 3HE TRP 6 0.783 5.085 4.445
26 HZ2 TRP 6 2HZ TRP 6 0.008 10.014 4.076
27 HZ3 TRP 6 3HZ TRP 6 -0.859 6.224 5.907
28 HH2 TRP 6 HH TRP 6 -1.240 8.650 5.728
29 HA PRO 7 HA PRO 7 -0.251 6.269 1.221
30 HB2 PRO 7 HB2 PRO 7 -1.849 7.946 -0.119
31 HB3 PRO 7 1HB PRO 7 -0.129 8.294 0.071
32 HG2 PRO 7 HG2 PRO 7 -1.496 7.024 -2.376
33 HG3 PRO 7 1HG PRO 7 -0.429 8.450 -2.358
34 HD2 PRO 7 HD2 PRO 7 0.490 5.841 -2.868
35 HD3 PRO 7 1HD PRO 7 1.523 7.097 -2.131
36 HE1 4J2 8 1HE BNA 8 -3.469 3.769 5.660
37 HE3 4J2 8 3HE BNA 8 1.689 1.857 4.841
38 HE4 4J2 8 4HE BNA 8 2.125 2.544 7.155
39 H 4J2 8 H BNA 8 -0.592 3.614 0.212
40 HA 4J2 8 HA BNA 8 -3.595 3.322 0.788
41 HB2 4J2 8 2HB BNA 8 -3.020 1.071 1.678
42 HB1 4J2 8 1HB BNA 8 -1.363 1.244 1.232
43 HD1 4J2 8 1HD BNA 8 -3.898 3.048 3.339
44 HD2 4J2 8 2HD BNA 8 0.112 1.670 2.938
45 HZ2 4J2 8 2HZ BNA 8 -1.885 3.952 7.586
46 HZ23 4J2 8 3HZ BNA 8 0.353 3.583 8.514
47 H ARG 9 H ARG 9 -1.016 1.504 -0.847
48 HA ARG 9 HA ARG 9 -3.018 0.483 -2.949
49 HB2 ARG 9 1HB ARG 9 -0.006 0.922 -3.362
50 HB3 ARG 9 HB2 ARG 9 -1.141 0.369 -4.561
51 HG2 ARG 9 1HG ARG 9 -1.077 3.190 -3.313
52 HG3 ARG 9 HG2 ARG 9 -0.470 2.768 -4.898
53 HD2 ARG 9 1HD ARG 9 -2.743 2.256 -5.742
54 HD3 ARG 9 HD2 ARG 9 -3.463 2.432 -4.152
55 HH11 ARG 9 HH11 ARG 9 -3.642 3.899 -2.734
56 HH12 ARG 9 HH12 ARG 9 -4.036 5.665 -2.422
57 HH21 ARG 9 HH21 ARG 9 -2.987 6.498 -5.562
58 HH22 ARG 9 HH22 ARG 9 -3.737 7.079 -3.974
59 H TRP 10 H TRP 10 -3.217 -1.672 -2.941
60 HA TRP 10 HA TRP 10 -1.673 -3.239 -0.870
61 HB2 TRP 10 1HB TRP 10 -4.178 -3.138 -0.829
62 HB3 TRP 10 HB2 TRP 10 -4.254 -3.923 -2.390
63 HD1 TRP 10 HD TRP 10 -3.908 -6.490 -2.479
64 HE1 TRP 10 1HE TRP 10 -3.548 -8.517 -0.740
65 HE3 TRP 10 3HE TRP 10 -3.148 -3.579 1.550
66 HZ2 TRP 10 2HZ TRP 10 -2.993 -8.555 2.063
67 HZ3 TRP 10 3HZ TRP 10 -2.647 -4.618 3.760
68 HH2 TRP 10 HH TRP 10 -2.571 -7.070 4.006
69 H LYS 11 H LYS 11 -0.178 -4.628 -1.338
70 HA LYS 11 HA LYS 11 0.544 -5.531 -4.099
71 HB2 LYS 11 HB2 LYS 11 1.627 -6.198 -1.313
72 HB3 LYS 11 1HB LYS 11 2.332 -6.833 -2.779
73 HG2 LYS 11 HG2 LYS 11 3.150 -4.712 -3.546
74 HG3 LYS 11 1HG LYS 11 2.014 -3.805 -2.565
75 HD2 LYS 11 HD2 LYS 11 3.216 -4.659 -0.439
76 HD3 LYS 11 1HD LYS 11 4.427 -5.385 -1.483
77 HE2 LYS 11 HE2 LYS 11 5.273 -3.240 -0.665
78 HE3 LYS 11 1HE LYS 11 5.014 -3.092 -2.407
79 HZ1 LYS 11 HZ LYS 11 2.563 -2.177 -1.103
80 HN1 NH2 12 H NH2 12 -1.686 -8.394 -4.015
81 HN2 NH2 12 2HN NH2 12 -1.518 -6.663 -4.616
Start of MODEL 7
1 H1 ACE 3 2H1 ACE 3 2.026 -5.715 2.556
2 H2 ACE 3 3H1 ACE 3 0.465 -5.905 3.421
3 H3 ACE 3 1H1 ACE 3 0.692 -6.633 1.814
4 H NLE 4 H NLE 4 1.011 -3.478 3.372
5 HA NLE 4 HA NLE 4 -0.433 -2.154 1.036
6 HB2 NLE 4 2HB NLE 4 -1.835 -2.280 2.880
7 HB3 NLE 4 1HB NLE 4 -1.390 -0.623 2.645
8 HG2 NLE 4 2HG NLE 4 0.214 -0.754 4.614
9 HG3 NLE 4 1HG NLE 4 -0.291 -2.408 4.914
10 HD2 NLE 4 2HD NLE 4 -2.192 0.035 4.952
11 HD3 NLE 4 1HD NLE 4 -1.402 -0.633 6.367
12 HE1 NLE 4 3HE NLE 4 -3.728 -1.495 6.247
13 HE2 NLE 4 1HE NLE 4 -3.465 -2.143 4.614
14 HE3 NLE 4 2HE NLE 4 -2.610 -2.859 6.008
15 H ASP 5 H ASP 5 0.655 -0.866 -0.133
16 HA ASP 5 HA ASP 5 3.211 0.525 0.829
17 HB2 ASP 5 HB2 ASP 5 1.962 0.175 -1.980
18 HB3 ASP 5 1HB ASP 5 3.366 1.155 -1.670
19 H TRP 6 H TRP 6 3.144 2.602 1.479
20 HA TRP 6 HA TRP 6 0.802 4.248 1.628
21 HB2 TRP 6 1HB TRP 6 2.861 4.420 3.063
22 HB3 TRP 6 HB2 TRP 6 3.761 5.101 1.724
23 HD1 TRP 6 HD TRP 6 3.095 7.696 0.954
24 HE1 TRP 6 1HE TRP 6 1.943 9.736 2.192
25 HE3 TRP 6 3HE TRP 6 1.034 4.982 4.738
26 HZ2 TRP 6 2HZ TRP 6 0.271 9.919 4.479
27 HZ3 TRP 6 3HZ TRP 6 -0.415 6.130 6.384
28 HH2 TRP 6 HH TRP 6 -0.793 8.559 6.258
29 HA PRO 7 HA PRO 7 -0.210 6.343 1.433
30 HB2 PRO 7 HB2 PRO 7 -2.081 7.787 0.132
31 HB3 PRO 7 1HB PRO 7 -0.405 8.327 0.260
32 HG2 PRO 7 HG2 PRO 7 -1.681 6.846 -2.120
33 HG3 PRO 7 1HG PRO 7 -0.806 8.398 -2.162
34 HD2 PRO 7 HD2 PRO 7 0.464 5.975 -2.683
35 HD3 PRO 7 1HD PRO 7 1.325 7.318 -1.879
36 HE1 4J2 8 1HE BNA 8 -3.411 3.684 5.447
37 HE3 4J2 8 3HE BNA 8 1.758 1.746 4.778
38 HE4 4J2 8 4HE BNA 8 2.100 2.336 7.133
39 H 4J2 8 H BNA 8 -0.708 3.731 -0.354
40 HA 4J2 8 HA BNA 8 -3.566 3.175 0.645
41 HB2 4J2 8 2HB BNA 8 -2.758 0.964 1.490
42 HB1 4J2 8 1HB BNA 8 -1.137 1.303 1.009
43 HD1 4J2 8 1HD BNA 8 -3.759 3.016 3.099
44 HD2 4J2 8 2HD BNA 8 0.261 1.632 2.813
45 HZ2 4J2 8 2HZ BNA 8 -1.908 3.784 7.442
46 HZ23 4J2 8 3HZ BNA 8 0.282 3.347 8.454
47 H ARG 9 H ARG 9 -0.926 1.666 -1.176
48 HA ARG 9 HA ARG 9 -2.918 0.480 -3.197
49 HB2 ARG 9 1HB ARG 9 0.126 0.748 -3.472
50 HB3 ARG 9 HB2 ARG 9 -0.943 0.055 -4.656
51 HG2 ARG 9 1HG ARG 9 -0.907 3.032 -3.835
52 HG3 ARG 9 HG2 ARG 9 -0.141 2.341 -5.246
53 HD2 ARG 9 1HD ARG 9 -2.110 3.238 -6.192
54 HD3 ARG 9 HD2 ARG 9 -2.519 1.551 -6.026
55 HH11 ARG 9 HH11 ARG 9 -2.291 4.939 -4.979
56 HH12 ARG 9 HH12 ARG 9 -3.465 5.965 -3.994
57 HH21 ARG 9 HH22 ARG 9 -5.262 3.190 -3.206
58 HH22 ARG 9 HH21 ARG 9 -5.079 5.017 -3.009
59 H TRP 10 H TRP 10 -3.247 -1.649 -2.968
60 HA TRP 10 HA TRP 10 -1.831 -3.174 -0.792
61 HB2 TRP 10 1HB TRP 10 -4.337 -3.102 -0.940
62 HB3 TRP 10 HB2 TRP 10 -4.288 -3.915 -2.488
63 HD1 TRP 10 HD TRP 10 -3.904 -6.474 -2.506
64 HE1 TRP 10 1HE TRP 10 -3.558 -8.465 -0.730
65 HE3 TRP 10 3HE TRP 10 -3.419 -3.492 1.520
66 HZ2 TRP 10 2HZ TRP 10 -3.122 -8.457 2.090
67 HZ3 TRP 10 3HZ TRP 10 -2.941 -4.495 3.750
68 HH2 TRP 10 HH TRP 10 -2.795 -6.938 4.025
69 H LYS 11 H LYS 11 -0.462 -4.793 -1.050
70 HA LYS 11 HA LYS 11 0.752 -5.467 -3.683
71 HB2 LYS 11 HB2 LYS 11 1.185 -6.657 -0.892
72 HB3 LYS 11 1HB LYS 11 2.185 -6.997 -2.283
73 HG2 LYS 11 HG2 LYS 11 1.888 -4.227 -0.964
74 HG3 LYS 11 1HG LYS 11 3.189 -5.357 -0.662
75 HD2 LYS 11 HD2 LYS 11 3.963 -5.206 -3.031
76 HD3 LYS 11 1HD LYS 11 2.631 -4.148 -3.461
77 HE2 LYS 11 HE2 LYS 11 4.773 -3.439 -1.339
78 HE3 LYS 11 1HE LYS 11 4.880 -2.985 -3.040
79 HZ1 LYS 11 HZ LYS 11 2.311 -1.988 -2.197
80 HN1 NH2 12 H NH2 12 -1.627 -8.118 -4.404
81 HN2 NH2 12 2HN NH2 12 -1.282 -6.336 -4.696
Start of MODEL 8
1 H1 ACE 3 2H1 ACE 3 1.340 -6.223 0.620
2 H2 ACE 3 3H1 ACE 3 1.898 -5.646 2.211
3 H3 ACE 3 1H1 ACE 3 0.185 -6.121 1.968
4 H NLE 4 H NLE 4 0.249 -3.818 2.991
5 HA NLE 4 HA NLE 4 -0.650 -1.977 0.847
6 HB2 NLE 4 2HB NLE 4 -2.115 -2.176 2.598
7 HB3 NLE 4 1HB NLE 4 -1.531 -0.557 2.600
8 HG2 NLE 4 2HG NLE 4 -0.071 -1.019 4.606
9 HG3 NLE 4 1HG NLE 4 -0.630 -2.694 4.627
10 HD2 NLE 4 2HD NLE 4 -3.039 -1.867 4.899
11 HD3 NLE 4 1HD NLE 4 -2.445 -0.203 4.936
12 HE1 NLE 4 3HE NLE 4 -1.660 -2.415 6.962
13 HE2 NLE 4 1HE NLE 4 -1.071 -0.728 7.003
14 HE3 NLE 4 2HE NLE 4 -2.800 -1.079 7.258
15 H ASP 5 H ASP 5 0.640 -0.798 -0.202
16 HA ASP 5 HA ASP 5 3.131 0.511 0.991
17 HB2 ASP 5 HB2 ASP 5 2.103 0.275 -1.922
18 HB3 ASP 5 1HB ASP 5 3.542 1.139 -1.461
19 H TRP 6 H TRP 6 3.118 2.592 1.613
20 HA TRP 6 HA TRP 6 0.787 4.245 1.723
21 HB2 TRP 6 1HB TRP 6 2.808 4.346 3.233
22 HB3 TRP 6 HB2 TRP 6 3.744 5.090 1.953
23 HD1 TRP 6 HD TRP 6 3.151 7.724 1.332
24 HE1 TRP 6 1HE TRP 6 1.917 9.692 2.608
25 HE3 TRP 6 3HE TRP 6 0.848 4.800 4.808
26 HZ2 TRP 6 2HZ TRP 6 0.103 9.746 4.793
27 HZ3 TRP 6 3HZ TRP 6 -0.700 5.855 6.426
28 HH2 TRP 6 HH TRP 6 -1.070 8.288 6.420
29 HA PRO 7 HA PRO 7 -0.217 6.297 1.565
30 HB2 PRO 7 HB2 PRO 7 -1.962 7.903 0.294
31 HB3 PRO 7 1HB PRO 7 -0.275 8.364 0.535
32 HG2 PRO 7 HG2 PRO 7 -1.509 7.139 -2.000
33 HG3 PRO 7 1HG PRO 7 -0.544 8.630 -1.884
34 HD2 PRO 7 HD2 PRO 7 0.576 6.149 -2.536
35 HD3 PRO 7 1HD PRO 7 1.501 7.402 -1.664
36 HE1 4J2 8 1HE BNA 8 -3.744 3.637 5.390
37 HE3 4J2 8 3HE BNA 8 1.412 1.584 5.056
38 HE4 4J2 8 4HE BNA 8 1.566 2.046 7.459
39 H 4J2 8 H BNA 8 -0.616 3.746 -0.217
40 HA 4J2 8 HA BNA 8 -3.558 3.254 0.566
41 HB2 4J2 8 2HB BNA 8 -2.833 1.024 1.435
42 HB1 4J2 8 1HB BNA 8 -1.178 1.360 1.068
43 HD1 4J2 8 1HD BNA 8 -3.913 3.089 2.994
44 HD2 4J2 8 2HD BNA 8 0.089 1.616 2.967
45 HZ2 4J2 8 2HZ BNA 8 -2.417 3.590 7.506
46 HZ23 4J2 8 3HZ BNA 8 -0.333 3.040 8.674
47 H ARG 9 H ARG 9 -0.893 1.515 -1.040
48 HA ARG 9 HA ARG 9 -2.885 0.423 -3.125
49 HB2 ARG 9 1HB ARG 9 0.149 0.836 -3.457
50 HB3 ARG 9 HB2 ARG 9 -0.910 0.070 -4.601
51 HG2 ARG 9 1HG ARG 9 -0.811 2.160 -5.585
52 HG3 ARG 9 HG2 ARG 9 -2.284 2.335 -4.656
53 HD2 ARG 9 1HD ARG 9 -0.763 3.484 -2.785
54 HD3 ARG 9 HD2 ARG 9 0.536 3.398 -3.946
55 HH11 ARG 9 HH11 ARG 9 -2.812 4.078 -2.905
56 HH12 ARG 9 HH12 ARG 9 -3.876 5.538 -3.248
57 HH21 ARG 9 HH22 ARG 9 -1.654 6.653 -5.581
58 HH22 ARG 9 HH21 ARG 9 -3.261 6.940 -4.713
59 H TRP 10 H TRP 10 -3.278 -1.653 -2.806
60 HA TRP 10 HA TRP 10 -1.663 -3.288 -0.836
61 HB2 TRP 10 1HB TRP 10 -4.094 -3.138 -0.529
62 HB3 TRP 10 HB2 TRP 10 -4.389 -3.776 -2.130
63 HD1 TRP 10 HD TRP 10 -4.292 -6.320 -2.495
64 HE1 TRP 10 1HE TRP 10 -4.030 -8.537 -0.990
65 HE3 TRP 10 3HE TRP 10 -2.916 -3.931 1.727
66 HZ2 TRP 10 2HZ TRP 10 -3.217 -8.924 1.718
67 HZ3 TRP 10 3HZ TRP 10 -2.371 -5.238 3.767
68 HH2 TRP 10 HH TRP 10 -2.517 -7.700 3.758
69 H LYS 11 H LYS 11 -0.102 -4.479 -1.518
70 HA LYS 11 HA LYS 11 0.049 -5.725 -4.297
71 HB2 LYS 11 HB2 LYS 11 1.994 -5.560 -1.933
72 HB3 LYS 11 1HB LYS 11 2.342 -6.466 -3.385
73 HG2 LYS 11 HG2 LYS 11 2.300 -4.491 -4.819
74 HG3 LYS 11 1HG LYS 11 1.649 -3.468 -3.551
75 HD2 LYS 11 HD2 LYS 11 4.423 -4.804 -3.420
76 HD3 LYS 11 1HD LYS 11 4.148 -3.192 -4.041
77 HE2 LYS 11 HE2 LYS 11 3.524 -4.057 -1.141
78 HE3 LYS 11 1HE LYS 11 4.995 -3.252 -1.673
79 HZ1 LYS 11 HZ LYS 11 2.199 -1.959 -1.907
80 HN1 NH2 12 H NH2 12 -1.403 -8.793 -3.057
81 HN2 NH2 12 2HN NH2 12 -1.665 -7.318 -4.124
Start of MODEL 9
1 H1 ACE 3 2H1 ACE 3 0.214 -5.928 3.536
2 H2 ACE 3 3H1 ACE 3 0.259 -6.910 2.052
3 H3 ACE 3 1H1 ACE 3 1.722 -6.032 2.568
4 H NLE 4 H NLE 4 0.938 -3.600 3.094
5 HA NLE 4 HA NLE 4 -0.169 -2.490 0.499
6 HB2 NLE 4 2HB NLE 4 -1.996 -2.515 1.954
7 HB3 NLE 4 1HB NLE 4 -1.479 -0.866 1.822
8 HG2 NLE 4 2HG NLE 4 -0.443 -0.973 4.131
9 HG3 NLE 4 1HG NLE 4 -0.925 -2.662 4.271
10 HD2 NLE 4 2HD NLE 4 -3.363 -2.013 4.018
11 HD3 NLE 4 1HD NLE 4 -2.898 -0.317 3.878
12 HE1 NLE 4 3HE NLE 4 -2.368 -2.101 6.359
13 HE2 NLE 4 1HE NLE 4 -1.883 -0.389 6.210
14 HE3 NLE 4 2HE NLE 4 -3.607 -0.829 6.222
15 H ASP 5 H ASP 5 0.708 -0.785 -0.337
16 HA ASP 5 HA ASP 5 3.173 0.469 1.022
17 HB2 ASP 5 HB2 ASP 5 2.440 0.371 -1.971
18 HB3 ASP 5 1HB ASP 5 3.790 1.232 -1.303
19 H TRP 6 H TRP 6 3.134 2.526 1.599
20 HA TRP 6 HA TRP 6 0.755 4.144 1.688
21 HB2 TRP 6 1HB TRP 6 2.733 4.205 3.270
22 HB3 TRP 6 HB2 TRP 6 3.710 4.976 2.037
23 HD1 TRP 6 HD TRP 6 3.118 7.627 1.445
24 HE1 TRP 6 1HE TRP 6 1.877 9.568 2.755
25 HE3 TRP 6 3HE TRP 6 0.775 4.630 4.832
26 HZ2 TRP 6 2HZ TRP 6 0.040 9.577 4.921
27 HZ3 TRP 6 3HZ TRP 6 -0.796 5.650 6.450
28 HH2 TRP 6 HH TRP 6 -1.159 8.084 6.496
29 HA PRO 7 HA PRO 7 -0.150 6.356 1.555
30 HB2 PRO 7 HB2 PRO 7 -1.951 7.845 0.198
31 HB3 PRO 7 1HB PRO 7 -0.281 8.364 0.433
32 HG2 PRO 7 HG2 PRO 7 -1.437 6.964 -2.053
33 HG3 PRO 7 1HG PRO 7 -0.542 8.504 -2.002
34 HD2 PRO 7 HD2 PRO 7 0.731 6.089 -2.527
35 HD3 PRO 7 1HD PRO 7 1.557 7.385 -1.618
36 HE1 4J2 8 1HE BNA 8 -3.517 3.271 5.386
37 HE3 4J2 8 3HE BNA 8 1.627 1.326 4.565
38 HE4 4J2 8 4HE BNA 8 1.959 1.682 6.969
39 H 4J2 8 H BNA 8 -0.692 3.809 -0.388
40 HA 4J2 8 HA BNA 8 -3.577 3.339 0.598
41 HB2 4J2 8 2HB BNA 8 -2.882 0.989 1.178
42 HB1 4J2 8 1HB BNA 8 -1.247 1.317 0.742
43 HD1 4J2 8 1HD BNA 8 -3.854 2.843 2.981
44 HD2 4J2 8 2HD BNA 8 0.143 1.430 2.588
45 HZ2 4J2 8 2HZ BNA 8 -2.028 3.157 7.390
46 HZ23 4J2 8 3HZ BNA 8 0.146 2.590 8.369
47 H ARG 9 H ARG 9 -1.123 1.802 -1.414
48 HA ARG 9 HA ARG 9 -3.267 0.560 -3.173
49 HB2 ARG 9 1HB ARG 9 -1.521 -0.105 -4.699
50 HB3 ARG 9 HB2 ARG 9 -1.600 1.622 -4.605
51 HG2 ARG 9 1HG ARG 9 0.560 1.805 -3.572
52 HG3 ARG 9 HG2 ARG 9 0.469 0.225 -2.833
53 HD2 ARG 9 1HD ARG 9 0.878 0.629 -5.859
54 HD3 ARG 9 HD2 ARG 9 2.181 0.365 -4.683
55 HH11 ARG 9 HH11 ARG 9 2.657 -0.825 -6.614
56 HH12 ARG 9 HH12 ARG 9 2.779 -2.549 -7.251
57 HH21 ARG 9 HH22 ARG 9 0.294 -3.539 -5.135
58 HH22 ARG 9 HH21 ARG 9 1.496 -4.034 -6.451
59 H TRP 10 H TRP 10 -3.060 -1.723 -3.427
60 HA TRP 10 HA TRP 10 -2.023 -3.165 -0.933
61 HB2 TRP 10 1HB TRP 10 -4.503 -3.218 -1.370
62 HB3 TRP 10 HB2 TRP 10 -4.228 -3.991 -2.911
63 HD1 TRP 10 HD TRP 10 -3.834 -6.535 -2.917
64 HE1 TRP 10 1HE TRP 10 -3.758 -8.552 -1.127
65 HE3 TRP 10 3HE TRP 10 -3.827 -3.600 1.184
66 HZ2 TRP 10 2HZ TRP 10 -3.533 -8.568 1.721
67 HZ3 TRP 10 3HZ TRP 10 -3.606 -4.625 3.438
68 HH2 TRP 10 HH TRP 10 -3.462 -7.071 3.699
69 H LYS 11 H LYS 11 -0.529 -4.718 -1.109
70 HA LYS 11 HA LYS 11 0.987 -5.142 -3.634
71 HB2 LYS 11 HB2 LYS 11 1.250 -6.368 -0.841
72 HB3 LYS 11 1HB LYS 11 2.333 -6.755 -2.153
73 HG2 LYS 11 HG2 LYS 11 1.965 -3.906 -1.034
74 HG3 LYS 11 1HG LYS 11 3.205 -5.031 -0.516
75 HD2 LYS 11 HD2 LYS 11 4.150 -5.132 -2.855
76 HD3 LYS 11 1HD LYS 11 2.937 -4.004 -3.432
77 HE2 LYS 11 HE2 LYS 11 5.010 -3.359 -1.227
78 HE3 LYS 11 1HE LYS 11 5.225 -2.981 -2.936
79 HZ1 LYS 11 HZ LYS 11 2.794 -1.700 -2.495
80 HN1 NH2 12 H NH2 12 -1.077 -7.510 -1.772
81 HN2 NH2 12 2HN NH2 12 -1.089 -8.647 -3.220
Start of MODEL 10
1 H1 ACE 3 2H1 ACE 3 0.404 -5.895 3.526
2 H2 ACE 3 3H1 ACE 3 0.768 -6.612 1.939
3 H3 ACE 3 1H1 ACE 3 2.015 -5.649 2.773
4 H NLE 4 H NLE 4 0.916 -3.435 3.503
5 HA NLE 4 HA NLE 4 -0.556 -2.181 1.128
6 HB2 NLE 4 2HB NLE 4 -1.234 -0.430 2.638
7 HB3 NLE 4 1HB NLE 4 -0.296 -1.075 3.963
8 HG2 NLE 4 2HG NLE 4 -1.909 -3.073 4.014
9 HG3 NLE 4 1HG NLE 4 -2.752 -2.371 2.635
10 HD2 NLE 4 2HD NLE 4 -4.052 -1.809 4.567
11 HD3 NLE 4 1HD NLE 4 -3.327 -0.314 3.994
12 HE1 NLE 4 3HE NLE 4 -2.257 -2.001 6.375
13 HE2 NLE 4 1HE NLE 4 -1.579 -0.440 5.835
14 HE3 NLE 4 2HE NLE 4 -3.220 -0.509 6.508
15 H ASP 5 H ASP 5 0.508 -0.828 -0.094
16 HA ASP 5 HA ASP 5 3.182 0.447 0.754
17 HB2 ASP 5 HB2 ASP 5 1.877 0.026 -2.017
18 HB3 ASP 5 1HB ASP 5 3.224 1.101 -1.773
19 H TRP 6 H TRP 6 3.134 2.481 1.437
20 HA TRP 6 HA TRP 6 0.814 4.180 1.602
21 HB2 TRP 6 1HB TRP 6 2.861 4.242 3.080
22 HB3 TRP 6 HB2 TRP 6 3.801 4.936 1.775
23 HD1 TRP 6 HD TRP 6 3.236 7.577 1.091
24 HE1 TRP 6 1HE TRP 6 2.118 9.605 2.377
25 HE3 TRP 6 3HE TRP 6 1.020 4.795 4.734
26 HZ2 TRP 6 2HZ TRP 6 0.404 9.757 4.638
27 HZ3 TRP 6 3HZ TRP 6 -0.432 5.925 6.391
28 HH2 TRP 6 HH TRP 6 -0.736 8.367 6.345
29 HA PRO 7 HA PRO 7 -0.078 6.364 1.433
30 HB2 PRO 7 HB2 PRO 7 -1.892 7.872 0.116
31 HB3 PRO 7 1HB PRO 7 -0.204 8.358 0.281
32 HG2 PRO 7 HG2 PRO 7 -1.483 6.944 -2.136
33 HG3 PRO 7 1HG PRO 7 -0.554 8.463 -2.146
34 HD2 PRO 7 HD2 PRO 7 0.643 6.008 -2.674
35 HD3 PRO 7 1HD PRO 7 1.533 7.305 -1.828
36 HE1 4J2 8 1HE BNA 8 -3.542 3.648 5.424
37 HE3 4J2 8 3HE BNA 8 1.590 1.600 4.790
38 HE4 4J2 8 4HE BNA 8 1.875 2.041 7.186
39 H 4J2 8 H BNA 8 -0.713 3.794 -0.428
40 HA 4J2 8 HA BNA 8 -3.578 3.370 0.610
41 HB2 4J2 8 2HB BNA 8 -2.859 1.088 1.400
42 HB1 4J2 8 1HB BNA 8 -1.228 1.395 0.943
43 HD1 4J2 8 1HD BNA 8 -3.840 3.122 3.037
44 HD2 4J2 8 2HD BNA 8 0.158 1.663 2.774
45 HZ2 4J2 8 2HZ BNA 8 -2.097 3.591 7.463
46 HZ23 4J2 8 3HZ BNA 8 0.047 3.030 8.510
47 H ARG 9 H ARG 9 -1.073 1.670 -1.247
48 HA ARG 9 HA ARG 9 -3.219 0.418 -3.036
49 HB2 ARG 9 1HB ARG 9 -1.455 1.745 -4.262
50 HB3 ARG 9 HB2 ARG 9 -0.199 0.763 -3.520
51 HG2 ARG 9 1HG ARG 9 -0.446 0.013 -5.734
52 HG3 ARG 9 HG2 ARG 9 -1.076 -1.284 -4.747
53 HD2 ARG 9 1HD ARG 9 -2.912 0.834 -6.071
54 HD3 ARG 9 HD2 ARG 9 -2.371 -0.558 -6.962
55 HH11 ARG 9 HH11 ARG 9 -2.472 -2.606 -6.745
56 HH12 ARG 9 HH12 ARG 9 -3.644 -4.001 -6.484
57 HH21 ARG 9 HH22 ARG 9 -5.593 -2.034 -4.502
58 HH22 ARG 9 HH21 ARG 9 -5.353 -3.691 -5.282
59 H TRP 10 H TRP 10 -3.031 -1.801 -3.256
60 HA TRP 10 HA TRP 10 -1.908 -3.276 -0.807
61 HB2 TRP 10 1HB TRP 10 -4.381 -3.382 -1.098
62 HB3 TRP 10 HB2 TRP 10 -4.199 -4.043 -2.704
63 HD1 TRP 10 HD TRP 10 -3.897 -6.571 -2.939
64 HE1 TRP 10 1HE TRP 10 -3.526 -8.716 -1.363
65 HE3 TRP 10 3HE TRP 10 -3.270 -3.980 1.328
66 HZ2 TRP 10 2HZ TRP 10 -3.045 -8.977 1.436
67 HZ3 TRP 10 3HZ TRP 10 -2.767 -5.181 3.443
68 HH2 TRP 10 HH TRP 10 -2.654 -7.648 3.495
69 H LYS 11 H LYS 11 -0.407 -4.803 -1.033
70 HA LYS 11 HA LYS 11 0.916 -5.437 -3.622
71 HB2 LYS 11 HB2 LYS 11 1.223 -6.664 -0.830
72 HB3 LYS 11 1HB LYS 11 2.260 -7.034 -2.184
73 HG2 LYS 11 HG2 LYS 11 1.984 -4.250 -0.899
74 HG3 LYS 11 1HG LYS 11 3.246 -5.404 -0.532
75 HD2 LYS 11 HD2 LYS 11 4.160 -5.292 -2.828
76 HD3 LYS 11 1HD LYS 11 2.843 -4.284 -3.394
77 HE2 LYS 11 HE2 LYS 11 4.843 -3.423 -1.195
78 HE3 LYS 11 1HE LYS 11 5.014 -3.035 -2.908
79 HZ1 LYS 11 HZ LYS 11 2.358 -2.129 -2.140
80 HN1 NH2 12 H NH2 12 -1.011 -6.288 -4.792
81 HN2 NH2 12 2HN NH2 12 -1.387 -8.075 -4.552
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