Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
5431 | 1hff RC | 4914 | cing | 1-original | 1 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 LEU 1 H1 LEU 1 -2.476 1.493 6.103
2 H2 LEU 1 H2 LEU 1 -4.122 1.780 6.390
3 H3 LEU 1 H3 LEU 1 -3.286 0.633 7.323
4 HA LEU 1 HA LEU 1 -3.179 -0.906 5.617
5 1HB LEU 1 1HB LEU 1 -5.787 0.603 5.251
6 2HB LEU 1 2HB LEU 1 -5.493 -1.069 4.770
7 HG LEU 1 HG LEU 1 -4.724 -1.256 7.330
8 1HD1 LEU 1 1HD1 LEU 1 -6.447 1.183 7.127
9 2HD1 LEU 1 2HD1 LEU 1 -6.659 0.125 8.522
10 3HD1 LEU 1 3HD1 LEU 1 -5.087 0.859 8.202
11 1HD2 LEU 1 1HD2 LEU 1 -7.302 -1.608 5.908
12 2HD2 LEU 1 2HD2 LEU 1 -6.379 -2.764 6.869
13 3HD2 LEU 1 3HD2 LEU 1 -7.417 -1.582 7.668
14 H GLY 2 H GLY 2 -1.941 -0.912 3.845
15 1HA GLY 2 1HA GLY 2 -1.179 0.915 2.091
16 2HA GLY 2 2HA GLY 2 -2.812 0.619 1.502
17 H ALA 3 H ALA 3 0.366 -0.245 1.172
18 HA ALA 3 HA ALA 3 -0.301 -2.935 0.135
19 1HB ALA 3 1HB ALA 3 0.838 -2.555 -1.872
20 2HB ALA 3 2HB ALA 3 1.724 -1.176 -1.220
21 3HB ALA 3 3HB ALA 3 0.011 -1.020 -1.608
22 H SER 4 H SER 4 2.208 -3.680 -0.704
23 HA SER 4 HA SER 4 3.446 -4.482 1.700
24 1HB SER 4 1HB SER 4 5.398 -5.013 0.022
25 2HB SER 4 2HB SER 4 3.902 -5.938 -0.053
26 HG SER 4 HG SER 4 5.012 -4.324 -1.897
27 H TRP 5 H TRP 5 4.956 -3.601 2.906
28 HA TRP 5 HA TRP 5 5.999 -0.983 2.088
29 1HB TRP 5 1HB TRP 5 4.813 -1.684 4.399
30 2HB TRP 5 2HB TRP 5 6.495 -2.003 4.822
31 HD1 TRP 5 HD1 TRP 5 4.503 0.822 3.083
32 HE1 TRP 5 HE1 TRP 5 5.513 3.084 3.827
33 HE3 TRP 5 HE3 TRP 5 8.274 -0.856 6.047
34 HZ2 TRP 5 HZ2 TRP 5 7.662 4.040 5.480
35 HZ3 TRP 5 HZ3 TRP 5 9.784 0.731 7.209
36 HH2 TRP 5 HH2 TRP 5 9.485 3.176 6.925
37 H HIS 6 H HIS 6 8.004 -0.711 1.509
38 HA HIS 6 HA HIS 6 9.990 -2.817 2.123
39 1HB HIS 6 1HB HIS 6 9.188 -1.605 -0.376
40 2HB HIS 6 2HB HIS 6 10.898 -1.305 -0.084
41 HD1 HIS 6 HD1 HIS 6 12.110 -3.055 -1.406
42 HD2 HIS 6 HD2 HIS 6 8.870 -4.659 0.670
43 HE1 HIS 6 HE1 HIS 6 12.197 -5.560 -1.767
44 H ARG 7 H ARG 7 9.183 0.488 2.475
45 HA ARG 7 HA ARG 7 10.192 2.072 3.835
46 1HB ARG 7 1HB ARG 7 12.838 0.636 3.554
47 2HB ARG 7 2HB ARG 7 12.400 1.882 4.716
48 1HG ARG 7 1HG ARG 7 11.372 0.415 6.096
49 2HG ARG 7 2HG ARG 7 10.626 -0.469 4.766
50 1HD ARG 7 1HD ARG 7 12.121 -2.062 5.524
51 2HD ARG 7 2HD ARG 7 13.116 -1.246 4.323
52 HE ARG 7 HE ARG 7 13.339 -0.098 6.965
53 1HH1 ARG 7 1HH1 ARG 7 14.508 -2.596 4.810
54 2HH1 ARG 7 2HH1 ARG 7 16.029 -2.741 5.619
55 1HH2 ARG 7 1HH2 ARG 7 15.335 -0.318 7.991
56 2HH2 ARG 7 2HH2 ARG 7 16.495 -1.462 7.405
57 HA PRO 8 HA PRO 8 11.845 4.506 0.549
58 1HB PRO 8 1HB PRO 8 12.659 6.696 1.948
59 2HB PRO 8 2HB PRO 8 10.965 6.288 1.643
60 1HG PRO 8 1HG PRO 8 12.519 6.081 4.153
61 2HG PRO 8 2HG PRO 8 10.778 6.294 3.921
62 1HD PRO 8 1HD PRO 8 12.116 3.865 4.563
63 2HD PRO 8 2HD PRO 8 10.410 4.051 4.097
64 H ASP 9 H ASP 9 13.729 2.558 1.323
65 HA ASP 9 HA ASP 9 15.963 2.035 1.276
66 1HB ASP 9 1HB ASP 9 15.538 4.289 -0.558
67 2HB ASP 9 2HB ASP 9 17.208 4.114 -0.023
68 H LYS 10 H LYS 10 15.963 2.399 3.641
69 HA LYS 10 HA LYS 10 16.971 3.193 5.548
70 1HB LYS 10 1HB LYS 10 18.892 3.429 3.454
71 2HB LYS 10 2HB LYS 10 19.027 4.877 4.448
72 1HG LYS 10 1HG LYS 10 18.853 2.160 5.735
73 2HG LYS 10 2HG LYS 10 20.395 2.765 5.130
74 1HD LYS 10 1HD LYS 10 20.422 4.571 6.633
75 2HD LYS 10 2HD LYS 10 18.683 4.475 6.923
76 1HE LYS 10 1HE LYS 10 20.379 2.115 7.645
77 2HE LYS 10 2HE LYS 10 20.405 3.525 8.705
78 1HZ LYS 10 1HZ LYS 10 17.978 3.417 8.808
79 2HZ LYS 10 2HZ LYS 10 17.993 2.020 7.846
80 3HZ LYS 10 3HZ LYS 10 18.695 1.992 9.393
No H/Q in entry = 80
Start of MODEL 2
1 H1 LEU 1 H1 LEU 1 -5.603 -1.259 -1.693
2 H2 LEU 1 H2 LEU 1 -6.238 -1.051 -0.134
3 H3 LEU 1 H3 LEU 1 -4.647 -1.613 -0.333
4 HA LEU 1 HA LEU 1 -6.031 -3.459 0.254
5 1HB LEU 1 1HB LEU 1 -8.039 -2.122 -0.929
6 2HB LEU 1 2HB LEU 1 -7.616 -3.202 -2.259
7 HG LEU 1 HG LEU 1 -7.593 -4.977 -0.222
8 1HD1 LEU 1 1HD1 LEU 1 -9.529 -2.778 0.535
9 2HD1 LEU 1 2HD1 LEU 1 -9.688 -4.429 1.133
10 3HD1 LEU 1 3HD1 LEU 1 -8.252 -3.484 1.527
11 1HD2 LEU 1 1HD2 LEU 1 -8.957 -4.819 -2.446
12 2HD2 LEU 1 2HD2 LEU 1 -9.600 -5.799 -1.129
13 3HD2 LEU 1 3HD2 LEU 1 -10.241 -4.182 -1.419
14 H GLY 2 H GLY 2 -3.875 -4.144 -0.288
15 1HA GLY 2 1HA GLY 2 -3.698 -5.336 -2.996
16 2HA GLY 2 2HA GLY 2 -3.029 -6.082 -1.546
17 H ALA 3 H ALA 3 -1.384 -4.691 -0.370
18 HA ALA 3 HA ALA 3 0.656 -3.905 -2.263
19 1HB ALA 3 1HB ALA 3 -0.007 -1.789 -0.249
20 2HB ALA 3 2HB ALA 3 0.832 -1.642 -1.795
21 3HB ALA 3 3HB ALA 3 -0.919 -1.849 -1.757
22 H SER 4 H SER 4 2.634 -3.048 -0.966
23 HA SER 4 HA SER 4 2.772 -4.094 1.755
24 1HB SER 4 1HB SER 4 4.148 -5.353 -0.581
25 2HB SER 4 2HB SER 4 4.985 -5.298 0.968
26 HG SER 4 HG SER 4 2.377 -6.328 0.490
27 H TRP 5 H TRP 5 4.664 -3.491 2.879
28 HA TRP 5 HA TRP 5 5.828 -0.998 1.859
29 1HB TRP 5 1HB TRP 5 4.683 -1.456 4.236
30 2HB TRP 5 2HB TRP 5 6.328 -1.949 4.636
31 HD1 TRP 5 HD1 TRP 5 4.494 1.046 3.040
32 HE1 TRP 5 HE1 TRP 5 5.810 3.193 3.641
33 HE3 TRP 5 HE3 TRP 5 8.438 -1.018 5.511
34 HZ2 TRP 5 HZ2 TRP 5 8.236 3.918 5.008
35 HZ3 TRP 5 HZ3 TRP 5 10.225 0.400 6.457
36 HH2 TRP 5 HH2 TRP 5 10.133 2.865 6.209
37 H HIS 6 H HIS 6 8.063 -0.598 2.036
38 HA HIS 6 HA HIS 6 9.787 -2.964 2.384
39 1HB HIS 6 1HB HIS 6 9.405 -1.332 -0.038
40 2HB HIS 6 2HB HIS 6 11.091 -1.518 0.435
41 HD1 HIS 6 HD1 HIS 6 11.995 -3.374 -0.980
42 HD2 HIS 6 HD2 HIS 6 8.214 -4.285 0.520
43 HE1 HIS 6 HE1 HIS 6 11.503 -5.757 -1.678
44 H ARG 7 H ARG 7 10.142 0.459 1.542
45 HA ARG 7 HA ARG 7 10.944 1.625 3.854
46 1HB ARG 7 1HB ARG 7 13.070 -0.186 2.888
47 2HB ARG 7 2HB ARG 7 13.610 1.459 3.225
48 1HG ARG 7 1HG ARG 7 13.222 1.275 5.473
49 2HG ARG 7 2HG ARG 7 11.812 0.240 5.250
50 1HD ARG 7 1HD ARG 7 13.281 -1.327 6.080
51 2HD ARG 7 2HD ARG 7 13.660 -1.466 4.366
52 HE ARG 7 HE ARG 7 15.346 0.502 5.332
53 1HH1 ARG 7 1HH1 ARG 7 14.715 -2.863 6.060
54 2HH1 ARG 7 2HH1 ARG 7 16.334 -3.170 6.583
55 1HH2 ARG 7 1HH2 ARG 7 17.447 0.057 6.021
56 2HH2 ARG 7 2HH2 ARG 7 17.869 -1.533 6.561
57 HA PRO 8 HA PRO 8 11.487 4.781 0.774
58 1HB PRO 8 1HB PRO 8 12.191 6.852 2.401
59 2HB PRO 8 2HB PRO 8 10.555 6.186 2.301
60 1HG PRO 8 1HG PRO 8 12.537 5.943 4.469
61 2HG PRO 8 2HG PRO 8 10.778 5.764 4.528
62 1HD PRO 8 1HD PRO 8 12.738 3.669 4.455
63 2HD PRO 8 2HD PRO 8 10.973 3.501 4.429
64 H ASP 9 H ASP 9 13.668 3.159 0.683
65 HA ASP 9 HA ASP 9 15.880 3.079 0.052
66 1HB ASP 9 1HB ASP 9 15.045 5.018 -1.397
67 2HB ASP 9 2HB ASP 9 15.772 6.086 -0.197
68 H LYS 10 H LYS 10 15.290 3.210 2.809
69 HA LYS 10 HA LYS 10 17.758 4.497 3.798
70 1HB LYS 10 1HB LYS 10 14.969 4.768 4.848
71 2HB LYS 10 2HB LYS 10 16.312 4.763 5.992
72 1HG LYS 10 1HG LYS 10 16.454 6.510 3.552
73 2HG LYS 10 2HG LYS 10 15.513 7.039 4.947
74 1HD LYS 10 1HD LYS 10 17.479 6.786 6.395
75 2HD LYS 10 2HD LYS 10 18.427 6.203 5.028
76 1HE LYS 10 1HE LYS 10 17.537 8.507 3.963
77 2HE LYS 10 2HE LYS 10 17.521 8.967 5.666
78 1HZ LYS 10 1HZ LYS 10 19.863 7.650 4.434
79 2HZ LYS 10 2HZ LYS 10 19.662 9.332 4.380
80 3HZ LYS 10 3HZ LYS 10 19.789 8.541 5.878
No H/Q in entry = 80
Start of MODEL 3
1 H1 LEU 1 H1 LEU 1 -4.457 1.787 -3.013
2 H2 LEU 1 H2 LEU 1 -4.208 3.418 -2.611
3 H3 LEU 1 H3 LEU 1 -2.889 2.431 -3.025
4 HA LEU 1 HA LEU 1 -2.845 2.660 -0.684
5 1HB LEU 1 1HB LEU 1 -5.717 2.661 -1.068
6 2HB LEU 1 2HB LEU 1 -5.279 1.471 0.155
7 HG LEU 1 HG LEU 1 -3.846 3.282 1.228
8 1HD1 LEU 1 1HD1 LEU 1 -3.999 4.668 -0.977
9 2HD1 LEU 1 2HD1 LEU 1 -5.555 5.201 -0.343
10 3HD1 LEU 1 3HD1 LEU 1 -4.077 5.526 0.563
11 1HD2 LEU 1 1HD2 LEU 1 -6.205 2.566 1.925
12 2HD2 LEU 1 2HD2 LEU 1 -5.698 4.173 2.447
13 3HD2 LEU 1 3HD2 LEU 1 -6.783 3.995 1.069
14 H GLY 2 H GLY 2 -2.791 0.820 0.903
15 1HA GLY 2 1HA GLY 2 -3.153 -1.849 -0.210
16 2HA GLY 2 2HA GLY 2 -2.651 -1.459 1.433
17 H ALA 3 H ALA 3 -1.625 -2.950 -1.227
18 HA ALA 3 HA ALA 3 0.423 -3.605 -2.038
19 1HB ALA 3 1HB ALA 3 2.058 -1.908 -2.498
20 2HB ALA 3 2HB ALA 3 1.369 -0.834 -1.279
21 3HB ALA 3 3HB ALA 3 0.469 -1.187 -2.755
22 H SER 4 H SER 4 2.966 -3.309 -1.338
23 HA SER 4 HA SER 4 3.011 -4.096 1.513
24 1HB SER 4 1HB SER 4 5.092 -4.838 -0.540
25 2HB SER 4 2HB SER 4 4.808 -5.565 1.039
26 HG SER 4 HG SER 4 3.948 -6.658 -0.939
27 H TRP 5 H TRP 5 4.762 -3.456 2.794
28 HA TRP 5 HA TRP 5 5.960 -0.918 1.922
29 1HB TRP 5 1HB TRP 5 4.592 -1.424 4.183
30 2HB TRP 5 2HB TRP 5 6.215 -1.832 4.736
31 HD1 TRP 5 HD1 TRP 5 4.295 1.063 3.088
32 HE1 TRP 5 HE1 TRP 5 5.485 3.273 3.711
33 HE3 TRP 5 HE3 TRP 5 8.325 -0.799 5.574
34 HZ2 TRP 5 HZ2 TRP 5 7.860 4.122 5.099
35 HZ3 TRP 5 HZ3 TRP 5 10.022 0.707 6.544
36 HH2 TRP 5 HH2 TRP 5 9.803 3.166 6.309
37 H HIS 6 H HIS 6 8.049 -0.767 1.509
38 HA HIS 6 HA HIS 6 9.817 -3.002 2.294
39 1HB HIS 6 1HB HIS 6 9.697 -1.210 -0.087
40 2HB HIS 6 2HB HIS 6 11.291 -1.714 0.473
41 HD1 HIS 6 HD1 HIS 6 12.058 -3.893 -0.453
42 HD2 HIS 6 HD2 HIS 6 7.897 -3.658 -0.353
43 HE1 HIS 6 HE1 HIS 6 11.193 -6.035 -1.492
44 H ARG 7 H ARG 7 10.081 0.440 1.531
45 HA ARG 7 HA ARG 7 10.693 1.691 3.805
46 1HB ARG 7 1HB ARG 7 12.955 -0.120 3.170
47 2HB ARG 7 2HB ARG 7 13.405 1.548 3.533
48 1HG ARG 7 1HG ARG 7 12.528 1.463 5.691
49 2HG ARG 7 2HG ARG 7 11.444 0.128 5.306
50 1HD ARG 7 1HD ARG 7 12.996 -1.187 6.296
51 2HD ARG 7 2HD ARG 7 13.921 -0.978 4.814
52 HE ARG 7 HE ARG 7 15.433 0.250 6.050
53 1HH1 ARG 7 1HH1 ARG 7 12.313 0.376 7.636
54 2HH1 ARG 7 2HH1 ARG 7 12.910 1.281 8.984
55 1HH2 ARG 7 1HH2 ARG 7 16.166 1.430 7.824
56 2HH2 ARG 7 2HH2 ARG 7 15.073 1.874 9.091
57 HA PRO 8 HA PRO 8 11.580 4.692 0.662
58 1HB PRO 8 1HB PRO 8 12.146 6.834 2.253
59 2HB PRO 8 2HB PRO 8 10.517 6.188 2.005
60 1HG PRO 8 1HG PRO 8 12.254 6.011 4.385
61 2HG PRO 8 2HG PRO 8 10.494 5.892 4.266
62 1HD PRO 8 1HD PRO 8 12.353 3.735 4.527
63 2HD PRO 8 2HD PRO 8 10.602 3.614 4.264
64 H ASP 9 H ASP 9 13.703 3.068 0.775
65 HA ASP 9 HA ASP 9 15.953 4.892 0.429
66 1HB ASP 9 1HB ASP 9 15.813 3.788 2.863
67 2HB ASP 9 2HB ASP 9 16.584 2.449 2.012
68 H LYS 10 H LYS 10 14.595 3.678 -1.571
69 HA LYS 10 HA LYS 10 15.442 1.111 -2.335
70 1HB LYS 10 1HB LYS 10 14.818 1.819 -4.629
71 2HB LYS 10 2HB LYS 10 13.575 2.208 -3.445
72 1HG LYS 10 1HG LYS 10 15.029 4.485 -3.334
73 2HG LYS 10 2HG LYS 10 15.340 4.017 -5.007
74 1HD LYS 10 1HD LYS 10 12.532 3.977 -3.924
75 2HD LYS 10 2HD LYS 10 13.245 5.490 -4.484
76 1HE LYS 10 1HE LYS 10 13.672 3.251 -6.341
77 2HE LYS 10 2HE LYS 10 11.971 3.645 -6.097
78 1HZ LYS 10 1HZ LYS 10 12.639 6.023 -6.474
79 2HZ LYS 10 2HZ LYS 10 14.139 5.441 -7.012
80 3HZ LYS 10 3HZ LYS 10 12.717 5.010 -7.836
No H/Q in entry = 80
Start of MODEL 4
1 H1 LEU 1 H1 LEU 1 -0.541 -0.050 -8.205
2 H2 LEU 1 H2 LEU 1 0.323 -1.447 -8.640
3 H3 LEU 1 H3 LEU 1 -1.365 -1.410 -8.798
4 HA LEU 1 HA LEU 1 -1.712 -1.443 -6.489
5 1HB LEU 1 1HB LEU 1 -0.592 -3.526 -7.798
6 2HB LEU 1 2HB LEU 1 0.638 -3.267 -6.560
7 HG LEU 1 HG LEU 1 -1.263 -3.247 -4.859
8 1HD1 LEU 1 1HD1 LEU 1 -2.911 -2.999 -6.942
9 2HD1 LEU 1 2HD1 LEU 1 -2.873 -4.760 -6.872
10 3HD1 LEU 1 3HD1 LEU 1 -3.413 -3.834 -5.472
11 1HD2 LEU 1 1HD2 LEU 1 0.290 -5.212 -5.435
12 2HD2 LEU 1 2HD2 LEU 1 -1.236 -5.623 -4.652
13 3HD2 LEU 1 3HD2 LEU 1 -1.050 -5.847 -6.390
14 H GLY 2 H GLY 2 -1.245 -0.042 -4.924
15 1HA GLY 2 1HA GLY 2 0.226 1.663 -4.010
16 2HA GLY 2 2HA GLY 2 1.590 0.614 -4.384
17 H ALA 3 H ALA 3 1.450 -1.602 -3.269
18 HA ALA 3 HA ALA 3 0.731 -1.136 -0.442
19 1HB ALA 3 1HB ALA 3 -0.869 -2.700 -1.809
20 2HB ALA 3 2HB ALA 3 0.439 -3.871 -1.637
21 3HB ALA 3 3HB ALA 3 -0.330 -3.190 -0.203
22 H SER 4 H SER 4 1.635 -3.353 0.722
23 HA SER 4 HA SER 4 3.523 -4.406 1.498
24 1HB SER 4 1HB SER 4 3.501 -5.029 -1.120
25 2HB SER 4 2HB SER 4 4.994 -4.095 -1.067
26 HG SER 4 HG SER 4 4.413 -6.568 -0.045
27 H TRP 5 H TRP 5 4.842 -3.477 2.845
28 HA TRP 5 HA TRP 5 6.024 -0.890 2.160
29 1HB TRP 5 1HB TRP 5 4.840 -1.779 4.450
30 2HB TRP 5 2HB TRP 5 6.544 -2.031 4.829
31 HD1 TRP 5 HD1 TRP 5 4.395 0.782 3.250
32 HE1 TRP 5 HE1 TRP 5 5.292 3.045 4.113
33 HE3 TRP 5 HE3 TRP 5 8.266 -0.859 6.113
34 HZ2 TRP 5 HZ2 TRP 5 7.395 4.022 5.807
35 HZ3 TRP 5 HZ3 TRP 5 9.698 0.743 7.350
36 HH2 TRP 5 HH2 TRP 5 9.269 3.180 7.199
37 H HIS 6 H HIS 6 8.034 -0.659 1.571
38 HA HIS 6 HA HIS 6 9.967 -2.838 2.104
39 1HB HIS 6 1HB HIS 6 9.180 -1.533 -0.361
40 2HB HIS 6 2HB HIS 6 10.906 -1.333 -0.080
41 HD1 HIS 6 HD1 HIS 6 12.386 -3.429 -0.209
42 HD2 HIS 6 HD2 HIS 6 8.326 -4.277 -0.619
43 HE1 HIS 6 HE1 HIS 6 12.232 -5.845 -0.949
44 H ARG 7 H ARG 7 9.249 0.467 2.549
45 HA ARG 7 HA ARG 7 10.311 2.014 3.887
46 1HB ARG 7 1HB ARG 7 12.888 0.454 3.604
47 2HB ARG 7 2HB ARG 7 12.549 1.766 4.725
48 1HG ARG 7 1HG ARG 7 11.181 0.460 6.065
49 2HG ARG 7 2HG ARG 7 10.812 -0.677 4.771
50 1HD ARG 7 1HD ARG 7 12.796 -1.833 5.036
51 2HD ARG 7 2HD ARG 7 13.650 -0.426 5.661
52 HE ARG 7 HE ARG 7 11.576 -1.387 7.430
53 1HH1 ARG 7 1HH1 ARG 7 14.918 -1.749 6.454
54 2HH1 ARG 7 2HH1 ARG 7 15.403 -2.431 7.967
55 1HH2 ARG 7 1HH2 ARG 7 12.252 -2.277 9.388
56 2HH2 ARG 7 2HH2 ARG 7 13.909 -2.727 9.616
57 HA PRO 8 HA PRO 8 11.916 4.254 0.401
58 1HB PRO 8 1HB PRO 8 12.195 6.691 1.587
59 2HB PRO 8 2HB PRO 8 10.640 5.982 1.129
60 1HG PRO 8 1HG PRO 8 11.816 6.326 3.818
61 2HG PRO 8 2HG PRO 8 10.118 6.203 3.340
62 1HD PRO 8 1HD PRO 8 11.733 4.132 4.462
63 2HD PRO 8 2HD PRO 8 10.088 3.975 3.804
64 H ASP 9 H ASP 9 13.933 2.728 1.632
65 HA ASP 9 HA ASP 9 16.209 4.609 1.513
66 1HB ASP 9 1HB ASP 9 17.402 3.152 3.142
67 2HB ASP 9 2HB ASP 9 15.981 3.936 3.832
68 H LYS 10 H LYS 10 17.408 4.198 -0.199
69 HA LYS 10 HA LYS 10 18.540 1.685 -0.791
70 1HB LYS 10 1HB LYS 10 16.178 1.199 -1.505
71 2HB LYS 10 2HB LYS 10 16.343 2.468 -2.718
72 1HG LYS 10 1HG LYS 10 17.730 1.216 -4.036
73 2HG LYS 10 2HG LYS 10 18.527 0.460 -2.656
74 1HD LYS 10 1HD LYS 10 16.852 -1.164 -2.411
75 2HD LYS 10 2HD LYS 10 15.666 -0.211 -3.304
76 1HE LYS 10 1HE LYS 10 16.417 -0.939 -5.334
77 2HE LYS 10 2HE LYS 10 18.104 -0.951 -4.820
78 1HZ LYS 10 1HZ LYS 10 17.614 -2.961 -3.520
79 2HZ LYS 10 2HZ LYS 10 16.033 -2.969 -4.142
80 3HZ LYS 10 3HZ LYS 10 17.359 -3.188 -5.182
No H/Q in entry = 80
Start of MODEL 5
1 H1 LEU 1 H1 LEU 1 2.306 3.088 1.176
2 H2 LEU 1 H2 LEU 1 2.213 4.490 0.227
3 H3 LEU 1 H3 LEU 1 2.261 4.614 1.921
4 HA LEU 1 HA LEU 1 0.104 3.882 2.192
5 1HB LEU 1 1HB LEU 1 0.552 5.698 -0.120
6 2HB LEU 1 2HB LEU 1 -1.070 5.027 0.031
7 HG LEU 1 HG LEU 1 -0.872 7.185 1.225
8 1HD1 LEU 1 1HD1 LEU 1 -2.158 5.010 2.093
9 2HD1 LEU 1 2HD1 LEU 1 -1.030 5.186 3.436
10 3HD1 LEU 1 3HD1 LEU 1 -2.130 6.504 3.031
11 1HD2 LEU 1 1HD2 LEU 1 1.647 6.575 1.796
12 2HD2 LEU 1 2HD2 LEU 1 0.712 7.612 2.873
13 3HD2 LEU 1 3HD2 LEU 1 0.924 5.904 3.257
14 H GLY 2 H GLY 2 0.467 3.679 -1.346
15 1HA GLY 2 1HA GLY 2 -0.477 2.153 -2.831
16 2HA GLY 2 2HA GLY 2 -1.267 1.364 -1.467
17 H ALA 3 H ALA 3 -0.606 -0.631 -2.591
18 HA ALA 3 HA ALA 3 0.727 -2.499 -2.764
19 1HB ALA 3 1HB ALA 3 2.107 -0.604 -4.050
20 2HB ALA 3 2HB ALA 3 2.768 -2.216 -3.782
21 3HB ALA 3 3HB ALA 3 3.233 -0.886 -2.721
22 H SER 4 H SER 4 3.242 -3.102 -1.759
23 HA SER 4 HA SER 4 2.717 -3.014 1.127
24 1HB SER 4 1HB SER 4 4.914 -4.680 0.013
25 2HB SER 4 2HB SER 4 3.780 -5.036 1.311
26 HG SER 4 HG SER 4 3.656 -5.755 -1.241
27 H TRP 5 H TRP 5 4.489 -2.686 2.574
28 HA TRP 5 HA TRP 5 6.298 -0.622 1.553
29 1HB TRP 5 1HB TRP 5 4.710 -0.495 3.676
30 2HB TRP 5 2HB TRP 5 6.097 -1.263 4.453
31 HD1 TRP 5 HD1 TRP 5 5.304 1.785 2.241
32 HE1 TRP 5 HE1 TRP 5 6.982 3.664 2.827
33 HE3 TRP 5 HE3 TRP 5 8.219 -0.680 5.607
34 HZ2 TRP 5 HZ2 TRP 5 9.275 4.050 4.517
35 HZ3 TRP 5 HZ3 TRP 5 10.131 0.447 6.691
36 HH2 TRP 5 HH2 TRP 5 10.666 2.809 6.154
37 H HIS 6 H HIS 6 8.459 -0.667 1.805
38 HA HIS 6 HA HIS 6 9.711 -3.065 2.961
39 1HB HIS 6 1HB HIS 6 9.813 -2.130 0.159
40 2HB HIS 6 2HB HIS 6 11.377 -2.511 0.872
41 HD1 HIS 6 HD1 HIS 6 10.595 -4.382 -1.282
42 HD2 HIS 6 HD2 HIS 6 9.291 -4.970 2.635
43 HE1 HIS 6 HE1 HIS 6 9.980 -6.830 -1.090
44 H ARG 7 H ARG 7 10.196 0.185 1.638
45 HA ARG 7 HA ARG 7 11.511 1.199 3.903
46 1HB ARG 7 1HB ARG 7 13.212 -0.331 2.116
47 2HB ARG 7 2HB ARG 7 13.734 1.351 2.181
48 1HG ARG 7 1HG ARG 7 14.040 1.288 4.521
49 2HG ARG 7 2HG ARG 7 13.086 -0.185 4.691
50 1HD ARG 7 1HD ARG 7 14.848 -1.364 3.308
51 2HD ARG 7 2HD ARG 7 15.829 0.092 3.443
52 HE ARG 7 HE ARG 7 15.168 -0.530 6.035
53 1HH1 ARG 7 1HH1 ARG 7 16.709 -2.234 3.394
54 2HH1 ARG 7 2HH1 ARG 7 17.676 -3.214 4.440
55 1HH2 ARG 7 1HH2 ARG 7 16.446 -1.829 7.364
56 2HH2 ARG 7 2HH2 ARG 7 17.530 -2.989 6.669
57 HA PRO 8 HA PRO 8 10.754 4.848 1.542
58 1HB PRO 8 1HB PRO 8 12.393 6.643 2.783
59 2HB PRO 8 2HB PRO 8 10.902 6.004 3.493
60 1HG PRO 8 1HG PRO 8 13.716 5.382 4.165
61 2HG PRO 8 2HG PRO 8 12.267 5.279 5.176
62 1HD PRO 8 1HD PRO 8 13.592 3.117 3.888
63 2HD PRO 8 2HD PRO 8 12.014 3.060 4.705
64 H ASP 9 H ASP 9 12.282 3.342 -0.021
65 HA ASP 9 HA ASP 9 13.736 3.386 -1.804
66 1HB ASP 9 1HB ASP 9 12.579 5.789 -1.879
67 2HB ASP 9 2HB ASP 9 14.222 6.312 -1.508
68 H LYS 10 H LYS 10 15.978 3.575 -2.346
69 HA LYS 10 HA LYS 10 17.689 3.389 -0.028
70 1HB LYS 10 1HB LYS 10 17.840 2.035 -2.242
71 2HB LYS 10 2HB LYS 10 18.682 3.456 -2.866
72 1HG LYS 10 1HG LYS 10 20.176 3.292 -0.789
73 2HG LYS 10 2HG LYS 10 19.484 1.687 -0.551
74 1HD LYS 10 1HD LYS 10 20.537 0.805 -2.395
75 2HD LYS 10 2HD LYS 10 20.491 2.331 -3.280
76 1HE LYS 10 1HE LYS 10 22.334 3.216 -2.041
77 2HE LYS 10 2HE LYS 10 22.250 1.912 -0.856
78 1HZ LYS 10 1HZ LYS 10 22.741 1.364 -3.717
79 2HZ LYS 10 2HZ LYS 10 24.015 1.755 -2.663
80 3HZ LYS 10 3HZ LYS 10 23.072 0.375 -2.375
No H/Q in entry = 80
Start of MODEL 6
1 H1 LEU 1 H1 LEU 1 -0.636 0.872 -0.630
2 H2 LEU 1 H2 LEU 1 -1.973 0.459 -1.589
3 H3 LEU 1 H3 LEU 1 -1.168 -0.740 -0.693
4 HA LEU 1 HA LEU 1 -0.531 -0.930 -2.987
5 1HB LEU 1 1HB LEU 1 -0.062 2.017 -2.620
6 2HB LEU 1 2HB LEU 1 0.874 1.127 -3.821
7 HG LEU 1 HG LEU 1 -2.124 0.863 -3.712
8 1HD1 LEU 1 1HD1 LEU 1 -1.345 3.311 -3.881
9 2HD1 LEU 1 2HD1 LEU 1 -0.673 2.864 -5.450
10 3HD1 LEU 1 3HD1 LEU 1 -2.408 2.725 -5.161
11 1HD2 LEU 1 1HD2 LEU 1 0.111 0.235 -5.596
12 2HD2 LEU 1 2HD2 LEU 1 -1.326 -0.711 -5.206
13 3HD2 LEU 1 3HD2 LEU 1 -1.449 0.672 -6.294
14 H GLY 2 H GLY 2 1.719 -1.291 -3.650
15 1HA GLY 2 1HA GLY 2 3.730 -0.897 -1.540
16 2HA GLY 2 2HA GLY 2 4.059 -1.354 -3.209
17 H ALA 3 H ALA 3 5.437 -2.942 -1.945
18 HA ALA 3 HA ALA 3 3.937 -5.450 -1.709
19 1HB ALA 3 1HB ALA 3 6.041 -5.241 -3.129
20 2HB ALA 3 2HB ALA 3 6.023 -6.573 -1.975
21 3HB ALA 3 3HB ALA 3 6.938 -5.108 -1.617
22 H SER 4 H SER 4 3.060 -4.419 0.354
23 HA SER 4 HA SER 4 2.911 -4.458 2.645
24 1HB SER 4 1HB SER 4 4.870 -6.644 2.076
25 2HB SER 4 2HB SER 4 4.631 -6.130 3.743
26 HG SER 4 HG SER 4 2.652 -6.910 3.708
27 H TRP 5 H TRP 5 4.587 -2.535 1.364
28 HA TRP 5 HA TRP 5 6.038 -0.861 1.933
29 1HB TRP 5 1HB TRP 5 4.639 -1.385 4.212
30 2HB TRP 5 2HB TRP 5 6.288 -1.666 4.769
31 HD1 TRP 5 HD1 TRP 5 4.235 1.008 2.927
32 HE1 TRP 5 HE1 TRP 5 5.255 3.325 3.477
33 HE3 TRP 5 HE3 TRP 5 8.259 -0.455 5.671
34 HZ2 TRP 5 HZ2 TRP 5 7.509 4.395 4.911
35 HZ3 TRP 5 HZ3 TRP 5 9.821 1.206 6.622
36 HH2 TRP 5 HH2 TRP 5 9.456 3.631 6.246
37 H HIS 6 H HIS 6 8.048 -0.895 1.336
38 HA HIS 6 HA HIS 6 9.841 -3.039 2.260
39 1HB HIS 6 1HB HIS 6 9.739 -1.287 -0.144
40 2HB HIS 6 2HB HIS 6 11.340 -1.712 0.459
41 HD1 HIS 6 HD1 HIS 6 12.016 -3.482 -1.223
42 HD2 HIS 6 HD2 HIS 6 8.251 -4.206 0.414
43 HE1 HIS 6 HE1 HIS 6 11.321 -5.787 -2.011
44 H ARG 7 H ARG 7 10.017 0.422 1.550
45 HA ARG 7 HA ARG 7 10.537 1.740 3.752
46 1HB ARG 7 1HB ARG 7 12.873 -0.067 3.373
47 2HB ARG 7 2HB ARG 7 13.228 1.608 3.800
48 1HG ARG 7 1HG ARG 7 12.273 1.433 5.877
49 2HG ARG 7 2HG ARG 7 11.057 0.276 5.338
50 1HD ARG 7 1HD ARG 7 12.309 -1.432 6.089
51 2HD ARG 7 2HD ARG 7 13.657 -0.926 5.078
52 HE ARG 7 HE ARG 7 13.480 0.694 7.423
53 1HH1 ARG 7 1HH1 ARG 7 14.461 -2.474 6.301
54 2HH1 ARG 7 2HH1 ARG 7 15.637 -2.678 7.553
55 1HH2 ARG 7 1HH2 ARG 7 15.023 0.389 9.038
56 2HH2 ARG 7 2HH2 ARG 7 15.955 -1.072 9.090
57 HA PRO 8 HA PRO 8 11.728 4.551 0.520
58 1HB PRO 8 1HB PRO 8 11.957 6.822 2.013
59 2HB PRO 8 2HB PRO 8 10.412 6.073 1.581
60 1HG PRO 8 1HG PRO 8 11.774 6.164 4.194
61 2HG PRO 8 2HG PRO 8 10.062 5.912 3.826
62 1HD PRO 8 1HD PRO 8 12.006 3.914 4.505
63 2HD PRO 8 2HD PRO 8 10.311 3.659 4.044
64 H ASP 9 H ASP 9 13.874 3.052 1.068
65 HA ASP 9 HA ASP 9 16.075 4.929 0.833
66 1HB ASP 9 1HB ASP 9 15.574 4.147 3.375
67 2HB ASP 9 2HB ASP 9 16.620 2.828 2.854
68 H LYS 10 H LYS 10 18.219 3.491 0.778
69 HA LYS 10 HA LYS 10 17.673 1.411 -1.229
70 1HB LYS 10 1HB LYS 10 20.135 3.016 -0.542
71 2HB LYS 10 2HB LYS 10 20.194 1.609 -1.603
72 1HG LYS 10 1HG LYS 10 18.789 2.619 -3.216
73 2HG LYS 10 2HG LYS 10 18.234 3.852 -2.083
74 1HD LYS 10 1HD LYS 10 20.713 4.594 -1.988
75 2HD LYS 10 2HD LYS 10 20.910 3.636 -3.455
76 1HE LYS 10 1HE LYS 10 18.872 5.854 -3.100
77 2HE LYS 10 2HE LYS 10 20.407 6.023 -3.953
78 1HZ LYS 10 1HZ LYS 10 18.312 4.043 -4.658
79 2HZ LYS 10 2HZ LYS 10 18.504 5.546 -5.427
80 3HZ LYS 10 3HZ LYS 10 19.731 4.380 -5.528
No H/Q in entry = 80
Start of MODEL 7
1 H1 LEU 1 H1 LEU 1 -1.109 -5.559 -2.866
2 H2 LEU 1 H2 LEU 1 -1.842 -7.082 -2.721
3 H3 LEU 1 H3 LEU 1 -0.300 -6.946 -3.422
4 HA LEU 1 HA LEU 1 -1.664 -7.194 -5.258
5 1HB LEU 1 1HB LEU 1 -3.707 -6.681 -3.636
6 2HB LEU 1 2HB LEU 1 -3.583 -5.078 -4.361
7 HG LEU 1 HG LEU 1 -3.408 -6.575 -6.596
8 1HD1 LEU 1 1HD1 LEU 1 -4.788 -8.236 -4.510
9 2HD1 LEU 1 2HD1 LEU 1 -5.344 -8.315 -6.182
10 3HD1 LEU 1 3HD1 LEU 1 -3.680 -8.744 -5.784
11 1HD2 LEU 1 1HD2 LEU 1 -5.876 -5.656 -5.100
12 2HD2 LEU 1 2HD2 LEU 1 -5.013 -4.809 -6.385
13 3HD2 LEU 1 3HD2 LEU 1 -5.940 -6.264 -6.754
14 H GLY 2 H GLY 2 -2.031 -3.889 -3.940
15 1HA GLY 2 1HA GLY 2 -1.775 -2.171 -5.857
16 2HA GLY 2 2HA GLY 2 -0.188 -2.913 -6.028
17 H ALA 3 H ALA 3 0.075 -3.341 -3.122
18 HA ALA 3 HA ALA 3 1.311 -0.854 -2.462
19 1HB ALA 3 1HB ALA 3 -0.059 -0.351 -0.449
20 2HB ALA 3 2HB ALA 3 -1.221 -1.573 -0.968
21 3HB ALA 3 3HB ALA 3 -0.953 -0.135 -1.954
22 H SER 4 H SER 4 2.936 -1.243 -1.123
23 HA SER 4 HA SER 4 2.840 -3.020 1.083
24 1HB SER 4 1HB SER 4 4.020 -4.063 -1.476
25 2HB SER 4 2HB SER 4 4.695 -4.558 0.074
26 HG SER 4 HG SER 4 2.654 -5.606 -1.092
27 H TRP 5 H TRP 5 4.411 -2.563 2.463
28 HA TRP 5 HA TRP 5 6.318 -0.521 1.632
29 1HB TRP 5 1HB TRP 5 4.806 -0.600 3.831
30 2HB TRP 5 2HB TRP 5 6.215 -1.465 4.452
31 HD1 TRP 5 HD1 TRP 5 5.405 1.787 2.556
32 HE1 TRP 5 HE1 TRP 5 7.150 3.574 3.245
33 HE3 TRP 5 HE3 TRP 5 8.362 -1.023 5.604
34 HZ2 TRP 5 HZ2 TRP 5 9.508 3.758 4.884
35 HZ3 TRP 5 HZ3 TRP 5 10.338 -0.037 6.714
36 HH2 TRP 5 HH2 TRP 5 10.917 2.349 6.361
37 H HIS 6 H HIS 6 8.494 -0.576 2.273
38 HA HIS 6 HA HIS 6 9.739 -3.073 3.048
39 1HB HIS 6 1HB HIS 6 9.518 -2.314 0.262
40 2HB HIS 6 2HB HIS 6 11.208 -2.305 0.753
41 HD1 HIS 6 HD1 HIS 6 12.336 -4.539 0.819
42 HD2 HIS 6 HD2 HIS 6 8.187 -4.898 0.995
43 HE1 HIS 6 HE1 HIS 6 11.829 -7.019 0.744
44 H ARG 7 H ARG 7 10.219 0.146 1.663
45 HA ARG 7 HA ARG 7 11.713 1.119 3.866
46 1HB ARG 7 1HB ARG 7 13.206 -0.251 1.752
47 2HB ARG 7 2HB ARG 7 13.745 1.409 1.993
48 1HG ARG 7 1HG ARG 7 14.508 1.002 4.111
49 2HG ARG 7 2HG ARG 7 13.254 -0.189 4.448
50 1HD ARG 7 1HD ARG 7 15.046 -1.074 2.320
51 2HD ARG 7 2HD ARG 7 15.914 -0.738 3.813
52 HE ARG 7 HE ARG 7 14.037 -2.887 3.351
53 1HH1 ARG 7 1HH1 ARG 7 15.538 -0.842 5.765
54 2HH1 ARG 7 2HH1 ARG 7 15.301 -1.984 7.042
55 1HH2 ARG 7 1HH2 ARG 7 13.747 -4.345 5.047
56 2HH2 ARG 7 2HH2 ARG 7 14.295 -3.949 6.641
57 HA PRO 8 HA PRO 8 10.677 4.849 1.734
58 1HB PRO 8 1HB PRO 8 12.473 6.607 2.796
59 2HB PRO 8 2HB PRO 8 11.091 5.945 3.682
60 1HG PRO 8 1HG PRO 8 13.969 5.296 3.940
61 2HG PRO 8 2HG PRO 8 12.675 5.184 5.144
62 1HD PRO 8 1HD PRO 8 13.780 3.035 3.655
63 2HD PRO 8 2HD PRO 8 12.315 2.982 4.661
64 H ASP 9 H ASP 9 12.020 3.357 -0.036
65 HA ASP 9 HA ASP 9 13.209 5.220 -1.800
66 1HB ASP 9 1HB ASP 9 15.037 3.713 -0.023
67 2HB ASP 9 2HB ASP 9 15.455 3.681 -1.737
68 H LYS 10 H LYS 10 11.884 4.356 -3.340
69 HA LYS 10 HA LYS 10 11.191 2.916 -4.995
70 1HB LYS 10 1HB LYS 10 13.970 2.021 -4.414
71 2HB LYS 10 2HB LYS 10 12.946 0.912 -5.326
72 1HG LYS 10 1HG LYS 10 12.367 3.213 -6.619
73 2HG LYS 10 2HG LYS 10 14.015 3.574 -6.104
74 1HD LYS 10 1HD LYS 10 13.328 0.952 -7.430
75 2HD LYS 10 2HD LYS 10 13.715 2.387 -8.381
76 1HE LYS 10 1HE LYS 10 15.918 2.453 -7.642
77 2HE LYS 10 2HE LYS 10 15.548 1.601 -6.143
78 1HZ LYS 10 1HZ LYS 10 15.219 0.239 -8.731
79 2HZ LYS 10 2HZ LYS 10 16.760 0.363 -8.034
80 3HZ LYS 10 3HZ LYS 10 15.512 -0.429 -7.197
No H/Q in entry = 80
Start of MODEL 8
1 H1 LEU 1 H1 LEU 1 2.981 5.173 -1.251
2 H2 LEU 1 H2 LEU 1 3.574 6.727 -1.591
3 H3 LEU 1 H3 LEU 1 1.927 6.506 -1.250
4 HA LEU 1 HA LEU 1 2.100 6.779 -3.581
5 1HB LEU 1 1HB LEU 1 4.634 5.885 -3.310
6 2HB LEU 1 2HB LEU 1 3.874 4.414 -3.918
7 HG LEU 1 HG LEU 1 2.777 6.129 -5.641
8 1HD1 LEU 1 1HD1 LEU 1 5.244 7.488 -4.573
9 2HD1 LEU 1 2HD1 LEU 1 4.747 7.731 -6.248
10 3HD1 LEU 1 3HD1 LEU 1 3.664 8.186 -4.932
11 1HD2 LEU 1 1HD2 LEU 1 5.582 4.983 -5.751
12 2HD2 LEU 1 2HD2 LEU 1 4.100 4.232 -6.341
13 3HD2 LEU 1 3HD2 LEU 1 4.750 5.657 -7.154
14 H GLY 2 H GLY 2 2.692 3.472 -2.365
15 1HA GLY 2 1HA GLY 2 0.478 2.396 -3.884
16 2HA GLY 2 2HA GLY 2 0.160 2.499 -2.154
17 H ALA 3 H ALA 3 0.119 0.045 -3.282
18 HA ALA 3 HA ALA 3 0.974 -2.082 -3.085
19 1HB ALA 3 1HB ALA 3 2.805 -0.790 -4.548
20 2HB ALA 3 2HB ALA 3 3.052 -2.447 -3.996
21 3HB ALA 3 3HB ALA 3 3.789 -1.106 -3.120
22 H SER 4 H SER 4 3.235 -3.080 -1.840
23 HA SER 4 HA SER 4 2.613 -2.531 0.952
24 1HB SER 4 1HB SER 4 4.472 -4.459 1.106
25 2HB SER 4 2HB SER 4 2.776 -4.816 0.791
26 HG SER 4 HG SER 4 3.275 -5.372 -1.181
27 H TRP 5 H TRP 5 4.442 -2.424 2.470
28 HA TRP 5 HA TRP 5 6.400 -0.513 1.443
29 1HB TRP 5 1HB TRP 5 4.824 -0.230 3.537
30 2HB TRP 5 2HB TRP 5 6.109 -1.135 4.342
31 HD1 TRP 5 HD1 TRP 5 5.663 1.977 2.134
32 HE1 TRP 5 HE1 TRP 5 7.526 3.671 2.736
33 HE3 TRP 5 HE3 TRP 5 8.280 -0.784 5.515
34 HZ2 TRP 5 HZ2 TRP 5 9.835 3.810 4.441
35 HZ3 TRP 5 HZ3 TRP 5 10.292 0.133 6.613
36 HH2 TRP 5 HH2 TRP 5 11.078 2.427 6.085
37 H HIS 6 H HIS 6 8.562 -0.573 2.177
38 HA HIS 6 HA HIS 6 9.662 -3.006 3.295
39 1HB HIS 6 1HB HIS 6 9.569 -2.594 0.433
40 2HB HIS 6 2HB HIS 6 11.242 -2.589 0.981
41 HD1 HIS 6 HD1 HIS 6 12.268 -4.840 1.367
42 HD2 HIS 6 HD2 HIS 6 8.104 -5.010 1.429
43 HE1 HIS 6 HE1 HIS 6 11.656 -7.287 1.590
44 H ARG 7 H ARG 7 10.328 0.016 1.574
45 HA ARG 7 HA ARG 7 11.940 1.022 3.736
46 1HB ARG 7 1HB ARG 7 13.232 -0.318 1.493
47 2HB ARG 7 2HB ARG 7 13.737 1.367 1.616
48 1HG ARG 7 1HG ARG 7 14.402 1.072 3.918
49 2HG ARG 7 2HG ARG 7 13.719 -0.555 3.956
50 1HD ARG 7 1HD ARG 7 15.498 -1.469 2.863
51 2HD ARG 7 2HD ARG 7 15.688 -0.078 1.800
52 HE ARG 7 HE ARG 7 17.229 0.794 3.300
53 1HH1 ARG 7 1HH1 ARG 7 15.402 -1.758 4.849
54 2HH1 ARG 7 2HH1 ARG 7 16.395 -1.764 6.265
55 1HH2 ARG 7 1HH2 ARG 7 18.499 0.752 5.162
56 2HH2 ARG 7 2HH2 ARG 7 18.135 -0.356 6.443
57 HA PRO 8 HA PRO 8 10.553 4.737 1.783
58 1HB PRO 8 1HB PRO 8 12.215 6.554 2.958
59 2HB PRO 8 2HB PRO 8 10.884 5.741 3.795
60 1HG PRO 8 1HG PRO 8 13.794 5.319 4.063
61 2HG PRO 8 2HG PRO 8 12.496 4.975 5.215
62 1HD PRO 8 1HD PRO 8 13.834 3.101 3.518
63 2HD PRO 8 2HD PRO 8 12.432 2.789 4.566
64 H ASP 9 H ASP 9 11.998 3.458 -0.067
65 HA ASP 9 HA ASP 9 14.124 5.244 -1.024
66 1HB ASP 9 1HB ASP 9 14.424 2.732 -1.024
67 2HB ASP 9 2HB ASP 9 13.183 2.657 -2.276
68 H LYS 10 H LYS 10 12.823 7.018 -1.624
69 HA LYS 10 HA LYS 10 10.679 6.691 -3.538
70 1HB LYS 10 1HB LYS 10 11.929 8.961 -2.077
71 2HB LYS 10 2HB LYS 10 11.141 9.335 -3.610
72 1HG LYS 10 1HG LYS 10 9.049 8.796 -2.826
73 2HG LYS 10 2HG LYS 10 9.665 7.550 -1.738
74 1HD LYS 10 1HD LYS 10 8.857 9.398 -0.393
75 2HD LYS 10 2HD LYS 10 10.617 9.372 -0.295
76 1HE LYS 10 1HE LYS 10 10.760 11.121 -2.014
77 2HE LYS 10 2HE LYS 10 9.003 11.130 -2.167
78 1HZ LYS 10 1HZ LYS 10 10.347 11.617 0.421
79 2HZ LYS 10 2HZ LYS 10 10.041 12.876 -0.678
80 3HZ LYS 10 3HZ LYS 10 8.751 11.984 -0.023
No H/Q in entry = 80
Start of MODEL 9
1 H1 LEU 1 H1 LEU 1 -4.193 -1.140 -5.831
2 H2 LEU 1 H2 LEU 1 -5.688 -1.917 -6.022
3 H3 LEU 1 H3 LEU 1 -5.548 -0.257 -6.351
4 HA LEU 1 HA LEU 1 -6.553 -0.287 -4.279
5 1HB LEU 1 1HB LEU 1 -5.539 -2.865 -4.160
6 2HB LEU 1 2HB LEU 1 -4.642 -2.040 -2.889
7 HG LEU 1 HG LEU 1 -6.720 -3.003 -1.995
8 1HD1 LEU 1 1HD1 LEU 1 -5.773 -0.582 -1.417
9 2HD1 LEU 1 2HD1 LEU 1 -7.327 -0.077 -2.081
10 3HD1 LEU 1 3HD1 LEU 1 -7.272 -1.172 -0.699
11 1HD2 LEU 1 1HD2 LEU 1 -7.822 -1.807 -4.435
12 2HD2 LEU 1 2HD2 LEU 1 -8.471 -3.098 -3.427
13 3HD2 LEU 1 3HD2 LEU 1 -8.771 -1.413 -3.002
14 H GLY 2 H GLY 2 -3.118 -1.127 -3.810
15 1HA GLY 2 1HA GLY 2 -2.398 0.775 -1.986
16 2HA GLY 2 2HA GLY 2 -2.314 1.628 -3.525
17 H ALA 3 H ALA 3 -0.675 -0.364 -1.361
18 HA ALA 3 HA ALA 3 1.022 -1.843 -3.076
19 1HB ALA 3 1HB ALA 3 1.904 0.944 -2.371
20 2HB ALA 3 2HB ALA 3 3.087 -0.341 -2.613
21 3HB ALA 3 3HB ALA 3 1.998 0.113 -3.923
22 H SER 4 H SER 4 3.271 -2.156 -1.822
23 HA SER 4 HA SER 4 2.574 -2.595 1.020
24 1HB SER 4 1HB SER 4 4.467 -4.246 -0.670
25 2HB SER 4 2HB SER 4 3.974 -4.573 0.989
26 HG SER 4 HG SER 4 2.007 -5.146 0.305
27 H TRP 5 H TRP 5 4.444 -2.705 2.456
28 HA TRP 5 HA TRP 5 6.228 -0.479 1.866
29 1HB TRP 5 1HB TRP 5 4.849 -0.954 4.071
30 2HB TRP 5 2HB TRP 5 6.265 -1.930 4.469
31 HD1 TRP 5 HD1 TRP 5 5.419 1.639 3.291
32 HE1 TRP 5 HE1 TRP 5 7.209 3.245 4.247
33 HE3 TRP 5 HE3 TRP 5 8.479 -1.734 5.566
34 HZ2 TRP 5 HZ2 TRP 5 9.636 3.092 5.780
35 HZ3 TRP 5 HZ3 TRP 5 10.511 -0.995 6.763
36 HH2 TRP 5 HH2 TRP 5 11.097 1.413 6.875
37 H HIS 6 H HIS 6 8.464 -0.630 2.681
38 HA HIS 6 HA HIS 6 9.805 -3.116 2.934
39 1HB HIS 6 1HB HIS 6 9.227 -2.360 0.270
40 2HB HIS 6 2HB HIS 6 10.931 -1.993 0.512
41 HD1 HIS 6 HD1 HIS 6 11.763 -4.015 -0.885
42 HD2 HIS 6 HD2 HIS 6 9.318 -5.089 2.315
43 HE1 HIS 6 HE1 HIS 6 11.966 -6.528 -0.643
44 H ARG 7 H ARG 7 10.058 0.230 1.829
45 HA ARG 7 HA ARG 7 11.587 1.233 3.895
46 1HB ARG 7 1HB ARG 7 13.202 -0.294 1.968
47 2HB ARG 7 2HB ARG 7 13.776 1.355 2.213
48 1HG ARG 7 1HG ARG 7 13.014 0.006 4.713
49 2HG ARG 7 2HG ARG 7 14.341 -0.786 3.866
50 1HD ARG 7 1HD ARG 7 15.104 1.808 3.631
51 2HD ARG 7 2HD ARG 7 14.245 1.875 5.166
52 HE ARG 7 HE ARG 7 16.796 0.663 4.703
53 1HH1 ARG 7 1HH1 ARG 7 13.851 0.354 6.571
54 2HH1 ARG 7 2HH1 ARG 7 14.628 -0.484 7.869
55 1HH2 ARG 7 1HH2 ARG 7 17.769 -0.432 6.418
56 2HH2 ARG 7 2HH2 ARG 7 16.828 -0.926 7.784
57 HA PRO 8 HA PRO 8 10.757 4.765 1.343
58 1HB PRO 8 1HB PRO 8 12.086 6.672 2.768
59 2HB PRO 8 2HB PRO 8 10.575 5.914 3.294
60 1HG PRO 8 1HG PRO 8 13.307 5.549 4.342
61 2HG PRO 8 2HG PRO 8 11.751 5.255 5.131
62 1HD PRO 8 1HD PRO 8 13.495 3.309 3.942
63 2HD PRO 8 2HD PRO 8 11.891 3.032 4.658
64 H ASP 9 H ASP 9 12.823 3.261 0.213
65 HA ASP 9 HA ASP 9 14.553 3.407 -1.295
66 1HB ASP 9 1HB ASP 9 13.025 5.333 -2.079
67 2HB ASP 9 2HB ASP 9 14.188 6.396 -1.286
68 H LYS 10 H LYS 10 15.997 2.770 0.421
69 HA LYS 10 HA LYS 10 17.951 2.958 1.618
70 1HB LYS 10 1HB LYS 10 18.594 4.136 -0.590
71 2HB LYS 10 2HB LYS 10 18.406 5.636 0.320
72 1HG LYS 10 1HG LYS 10 20.200 5.176 1.719
73 2HG LYS 10 2HG LYS 10 20.046 3.432 1.514
74 1HD LYS 10 1HD LYS 10 21.163 3.435 -0.528
75 2HD LYS 10 2HD LYS 10 20.764 5.120 -0.860
76 1HE LYS 10 1HE LYS 10 22.233 5.496 1.348
77 2HE LYS 10 2HE LYS 10 22.963 3.985 0.806
78 1HZ LYS 10 1HZ LYS 10 22.535 6.168 -1.116
79 2HZ LYS 10 2HZ LYS 10 23.866 6.230 -0.067
80 3HZ LYS 10 3HZ LYS 10 23.692 4.924 -1.141
No H/Q in entry = 80
Start of MODEL 10
1 H1 LEU 1 H1 LEU 1 -0.686 -3.396 -7.832
2 H2 LEU 1 H2 LEU 1 -1.051 -4.783 -8.744
3 H3 LEU 1 H3 LEU 1 -1.801 -3.302 -9.107
4 HA LEU 1 HA LEU 1 -3.186 -3.374 -7.283
5 1HB LEU 1 1HB LEU 1 -2.684 -6.138 -8.384
6 2HB LEU 1 2HB LEU 1 -3.921 -5.862 -7.157
7 HG LEU 1 HG LEU 1 -4.531 -3.855 -8.861
8 1HD1 LEU 1 1HD1 LEU 1 -2.724 -4.551 -10.431
9 2HD1 LEU 1 2HD1 LEU 1 -3.516 -6.116 -10.612
10 3HD1 LEU 1 3HD1 LEU 1 -4.324 -4.649 -11.165
11 1HD2 LEU 1 1HD2 LEU 1 -5.396 -6.717 -8.662
12 2HD2 LEU 1 2HD2 LEU 1 -6.294 -5.248 -8.277
13 3HD2 LEU 1 3HD2 LEU 1 -6.067 -5.727 -9.958
14 H GLY 2 H GLY 2 -0.692 -5.893 -6.932
15 1HA GLY 2 1HA GLY 2 -0.076 -7.014 -4.938
16 2HA GLY 2 2HA GLY 2 -1.035 -5.857 -4.019
17 H ALA 3 H ALA 3 0.107 -4.459 -2.864
18 HA ALA 3 HA ALA 3 2.908 -3.932 -3.627
19 1HB ALA 3 1HB ALA 3 2.358 -1.530 -2.676
20 2HB ALA 3 2HB ALA 3 2.046 -1.917 -4.367
21 3HB ALA 3 3HB ALA 3 0.724 -1.934 -3.201
22 H SER 4 H SER 4 3.931 -2.572 -1.736
23 HA SER 4 HA SER 4 2.964 -2.827 0.891
24 1HB SER 4 1HB SER 4 3.470 -5.311 0.125
25 2HB SER 4 2HB SER 4 5.131 -4.849 0.491
26 HG SER 4 HG SER 4 2.864 -4.786 2.196
27 H TRP 5 H TRP 5 4.495 -2.263 2.493
28 HA TRP 5 HA TRP 5 6.540 -0.497 1.404
29 1HB TRP 5 1HB TRP 5 4.774 0.030 3.286
30 2HB TRP 5 2HB TRP 5 5.981 -0.726 4.329
31 HD1 TRP 5 HD1 TRP 5 5.749 2.020 1.652
32 HE1 TRP 5 HE1 TRP 5 7.531 3.823 2.197
33 HE3 TRP 5 HE3 TRP 5 7.982 -0.166 5.665
34 HZ2 TRP 5 HZ2 TRP 5 9.641 4.251 4.111
35 HZ3 TRP 5 HZ3 TRP 5 9.860 0.937 6.833
36 HH2 TRP 5 HH2 TRP 5 10.694 3.143 6.064
37 H HIS 6 H HIS 6 8.588 -0.992 1.332
38 HA HIS 6 HA HIS 6 9.645 -3.080 3.142
39 1HB HIS 6 1HB HIS 6 10.062 -2.552 0.253
40 2HB HIS 6 2HB HIS 6 11.500 -2.982 1.176
41 HD1 HIS 6 HD1 HIS 6 11.618 -5.363 2.183
42 HD2 HIS 6 HD2 HIS 6 8.097 -4.623 0.077
43 HE1 HIS 6 HE1 HIS 6 10.474 -7.604 1.889
44 H ARG 7 H ARG 7 10.129 0.087 1.708
45 HA ARG 7 HA ARG 7 11.592 1.090 3.890
46 1HB ARG 7 1HB ARG 7 13.171 -0.351 1.920
47 2HB ARG 7 2HB ARG 7 13.664 1.339 2.010
48 1HG ARG 7 1HG ARG 7 14.225 1.194 4.276
49 2HG ARG 7 2HG ARG 7 13.216 -0.228 4.534
50 1HD ARG 7 1HD ARG 7 14.873 -1.648 3.935
51 2HD ARG 7 2HD ARG 7 15.310 -0.680 2.532
52 HE ARG 7 HE ARG 7 16.992 0.288 3.797
53 1HH1 ARG 7 1HH1 ARG 7 14.671 -1.236 5.930
54 2HH1 ARG 7 2HH1 ARG 7 15.627 -0.968 7.346
55 1HH2 ARG 7 1HH2 ARG 7 18.207 0.613 5.668
56 2HH2 ARG 7 2HH2 ARG 7 17.613 0.070 7.201
57 HA PRO 8 HA PRO 8 10.584 4.779 1.688
58 1HB PRO 8 1HB PRO 8 12.306 6.570 2.811
59 2HB PRO 8 2HB PRO 8 10.903 5.885 3.646
60 1HG PRO 8 1HG PRO 8 13.779 5.300 4.024
61 2HG PRO 8 2HG PRO 8 12.439 5.146 5.168
62 1HD PRO 8 1HD PRO 8 13.662 3.037 3.700
63 2HD PRO 8 2HD PRO 8 12.178 2.936 4.671
64 H ASP 9 H ASP 9 12.023 3.313 -0.035
65 HA ASP 9 HA ASP 9 14.153 5.073 -1.075
66 1HB ASP 9 1HB ASP 9 13.560 2.166 -1.691
67 2HB ASP 9 2HB ASP 9 14.857 3.116 -2.418
68 H LYS 10 H LYS 10 12.068 6.353 -1.661
69 HA LYS 10 HA LYS 10 11.024 5.411 -4.261
70 1HB LYS 10 1HB LYS 10 9.517 6.139 -2.199
71 2HB LYS 10 2HB LYS 10 9.829 7.749 -2.844
72 1HG LYS 10 1HG LYS 10 7.900 7.113 -4.010
73 2HG LYS 10 2HG LYS 10 9.183 6.680 -5.141
74 1HD LYS 10 1HD LYS 10 9.150 4.356 -4.234
75 2HD LYS 10 2HD LYS 10 7.787 4.807 -3.208
76 1HE LYS 10 1HE LYS 10 6.621 3.978 -5.019
77 2HE LYS 10 2HE LYS 10 6.793 5.656 -5.536
78 1HZ LYS 10 1HZ LYS 10 8.828 3.620 -6.201
79 2HZ LYS 10 2HZ LYS 10 7.453 3.843 -7.174
80 3HZ LYS 10 3HZ LYS 10 8.546 5.121 -6.946
No H/Q in entry = 80
Start of MODEL 11
1 H1 LEU 1 H1 LEU 1 -4.762 -4.894 -6.717
2 H2 LEU 1 H2 LEU 1 -5.036 -3.623 -7.811
3 H3 LEU 1 H3 LEU 1 -3.488 -4.308 -7.670
4 HA LEU 1 HA LEU 1 -3.294 -2.346 -6.476
5 1HB LEU 1 1HB LEU 1 -5.994 -2.327 -6.467
6 2HB LEU 1 2HB LEU 1 -5.706 -2.812 -4.795
7 HG LEU 1 HG LEU 1 -4.138 -0.524 -5.938
8 1HD1 LEU 1 1HD1 LEU 1 -6.706 -0.309 -6.362
9 2HD1 LEU 1 2HD1 LEU 1 -6.808 -0.080 -4.617
10 3HD1 LEU 1 3HD1 LEU 1 -5.860 1.037 -5.599
11 1HD2 LEU 1 1HD2 LEU 1 -4.999 -1.562 -3.261
12 2HD2 LEU 1 2HD2 LEU 1 -3.414 -0.992 -3.783
13 3HD2 LEU 1 3HD2 LEU 1 -4.697 0.166 -3.432
14 H GLY 2 H GLY 2 -2.026 -2.349 -4.689
15 1HA GLY 2 1HA GLY 2 -1.556 -4.852 -3.349
16 2HA GLY 2 2HA GLY 2 -2.312 -3.659 -2.296
17 H ALA 3 H ALA 3 -1.185 -1.704 -1.841
18 HA ALA 3 HA ALA 3 1.580 -1.448 -2.738
19 1HB ALA 3 1HB ALA 3 1.511 0.727 -1.955
20 2HB ALA 3 2HB ALA 3 -0.195 0.464 -2.322
21 3HB ALA 3 3HB ALA 3 0.380 0.336 -0.659
22 H SER 4 H SER 4 3.073 -2.622 -1.738
23 HA SER 4 HA SER 4 2.799 -3.116 1.158
24 1HB SER 4 1HB SER 4 4.692 -4.808 0.654
25 2HB SER 4 2HB SER 4 3.066 -5.207 0.108
26 HG SER 4 HG SER 4 5.082 -3.945 -1.447
27 H TRP 5 H TRP 5 4.451 -2.650 2.550
28 HA TRP 5 HA TRP 5 6.299 -0.612 1.563
29 1HB TRP 5 1HB TRP 5 4.740 -0.517 3.725
30 2HB TRP 5 2HB TRP 5 6.148 -1.288 4.456
31 HD1 TRP 5 HD1 TRP 5 5.327 1.765 2.252
32 HE1 TRP 5 HE1 TRP 5 7.013 3.642 2.822
33 HE3 TRP 5 HE3 TRP 5 8.253 -0.691 5.618
34 HZ2 TRP 5 HZ2 TRP 5 9.316 4.030 4.496
35 HZ3 TRP 5 HZ3 TRP 5 10.176 0.436 6.685
36 HH2 TRP 5 HH2 TRP 5 10.715 2.794 6.132
37 H HIS 6 H HIS 6 8.460 -0.634 1.923
38 HA HIS 6 HA HIS 6 9.713 -3.060 2.995
39 1HB HIS 6 1HB HIS 6 9.542 -2.491 0.208
40 2HB HIS 6 2HB HIS 6 11.211 -2.198 0.690
41 HD1 HIS 6 HD1 HIS 6 12.403 -4.297 -0.015
42 HD2 HIS 6 HD2 HIS 6 8.865 -5.125 2.028
43 HE1 HIS 6 HE1 HIS 6 12.345 -6.805 0.331
44 H ARG 7 H ARG 7 10.203 0.177 1.642
45 HA ARG 7 HA ARG 7 11.546 1.183 3.897
46 1HB ARG 7 1HB ARG 7 13.221 -0.325 2.063
47 2HB ARG 7 2HB ARG 7 13.743 1.357 2.153
48 1HG ARG 7 1HG ARG 7 14.139 1.246 4.459
49 2HG ARG 7 2HG ARG 7 13.095 -0.158 4.669
50 1HD ARG 7 1HD ARG 7 14.764 -1.610 4.190
51 2HD ARG 7 2HD ARG 7 15.333 -0.647 2.830
52 HE ARG 7 HE ARG 7 16.051 0.699 5.184
53 1HH1 ARG 7 1HH1 ARG 7 16.778 -2.300 3.531
54 2HH1 ARG 7 2HH1 ARG 7 18.378 -2.400 4.180
55 1HH2 ARG 7 1HH2 ARG 7 18.141 0.529 6.007
56 2HH2 ARG 7 2HH2 ARG 7 19.144 -0.815 5.574
57 HA PRO 8 HA PRO 8 10.741 4.857 1.600
58 1HB PRO 8 1HB PRO 8 12.431 6.633 2.799
59 2HB PRO 8 2HB PRO 8 10.966 5.986 3.554
60 1HG PRO 8 1HG PRO 8 13.801 5.347 4.112
61 2HG PRO 8 2HG PRO 8 12.392 5.245 5.178
62 1HD PRO 8 1HD PRO 8 13.651 3.082 3.830
63 2HD PRO 8 2HD PRO 8 12.098 3.034 4.697
64 H ASP 9 H ASP 9 12.273 3.338 -0.017
65 HA ASP 9 HA ASP 9 13.715 3.388 -1.811
66 1HB ASP 9 1HB ASP 9 12.345 5.725 -1.878
67 2HB ASP 9 2HB ASP 9 13.994 6.338 -1.751
68 H LYS 10 H LYS 10 15.855 4.692 -2.579
69 HA LYS 10 HA LYS 10 17.653 4.706 -0.227
70 1HB LYS 10 1HB LYS 10 17.926 3.515 -2.946
71 2HB LYS 10 2HB LYS 10 19.374 4.200 -2.207
72 1HG LYS 10 1HG LYS 10 19.508 2.097 -1.292
73 2HG LYS 10 2HG LYS 10 18.441 2.828 -0.092
74 1HD LYS 10 1HD LYS 10 16.520 2.067 -1.682
75 2HD LYS 10 2HD LYS 10 17.734 0.984 -2.363
76 1HE LYS 10 1HE LYS 10 18.150 0.508 0.259
77 2HE LYS 10 2HE LYS 10 16.439 0.931 0.312
78 1HZ LYS 10 1HZ LYS 10 17.492 -0.995 -1.666
79 2HZ LYS 10 2HZ LYS 10 17.040 -1.489 -0.104
80 3HZ LYS 10 3HZ LYS 10 15.891 -0.787 -1.136
No H/Q in entry = 80
Start of MODEL 12
1 H1 LEU 1 H1 LEU 1 -4.128 -7.295 8.065
2 H2 LEU 1 H2 LEU 1 -5.623 -7.490 7.281
3 H3 LEU 1 H3 LEU 1 -4.645 -8.842 7.601
4 HA LEU 1 HA LEU 1 -3.093 -8.285 5.979
5 1HB LEU 1 1HB LEU 1 -5.892 -7.583 5.058
6 2HB LEU 1 2HB LEU 1 -4.531 -7.771 3.951
7 HG LEU 1 HG LEU 1 -4.244 -10.056 5.320
8 1HD1 LEU 1 1HD1 LEU 1 -7.034 -9.117 5.801
9 2HD1 LEU 1 2HD1 LEU 1 -6.814 -10.825 5.416
10 3HD1 LEU 1 3HD1 LEU 1 -5.996 -10.123 6.813
11 1HD2 LEU 1 1HD2 LEU 1 -5.982 -9.362 2.964
12 2HD2 LEU 1 2HD2 LEU 1 -4.436 -10.211 2.990
13 3HD2 LEU 1 3HD2 LEU 1 -5.901 -11.030 3.531
14 H GLY 2 H GLY 2 -2.875 -6.599 4.006
15 1HA GLY 2 1HA GLY 2 -1.993 -4.158 5.205
16 2HA GLY 2 2HA GLY 2 -3.455 -3.907 4.255
17 H ALA 3 H ALA 3 -1.117 -2.642 3.557
18 HA ALA 3 HA ALA 3 -0.633 -3.791 0.912
19 1HB ALA 3 1HB ALA 3 0.356 -1.167 2.052
20 2HB ALA 3 2HB ALA 3 0.362 -1.655 0.357
21 3HB ALA 3 3HB ALA 3 -1.167 -1.360 1.185
22 H SER 4 H SER 4 1.753 -3.249 0.132
23 HA SER 4 HA SER 4 3.515 -4.707 1.987
24 1HB SER 4 1HB SER 4 4.979 -4.652 -0.227
25 2HB SER 4 2HB SER 4 3.688 -5.831 -0.018
26 HG SER 4 HG SER 4 3.862 -3.632 -1.685
27 H TRP 5 H TRP 5 5.236 -3.798 2.903
28 HA TRP 5 HA TRP 5 5.956 -1.060 2.053
29 1HB TRP 5 1HB TRP 5 4.894 -1.712 4.466
30 2HB TRP 5 2HB TRP 5 6.616 -1.866 4.814
31 HD1 TRP 5 HD1 TRP 5 4.428 0.668 2.859
32 HE1 TRP 5 HE1 TRP 5 5.238 3.047 3.464
33 HE3 TRP 5 HE3 TRP 5 8.192 -0.500 6.057
34 HZ2 TRP 5 HZ2 TRP 5 7.244 4.282 5.112
35 HZ3 TRP 5 HZ3 TRP 5 9.537 1.280 7.152
36 HH2 TRP 5 HH2 TRP 5 9.069 3.668 6.676
37 H HIS 6 H HIS 6 7.964 -0.687 1.507
38 HA HIS 6 HA HIS 6 10.003 -2.762 2.053
39 1HB HIS 6 1HB HIS 6 9.150 -1.513 -0.409
40 2HB HIS 6 2HB HIS 6 10.852 -1.166 -0.124
41 HD1 HIS 6 HD1 HIS 6 12.349 -2.913 -1.061
42 HD2 HIS 6 HD2 HIS 6 8.695 -4.528 0.129
43 HE1 HIS 6 HE1 HIS 6 12.449 -5.387 -1.601
44 H ARG 7 H ARG 7 9.132 0.530 2.471
45 HA ARG 7 HA ARG 7 10.122 2.156 3.774
46 1HB ARG 7 1HB ARG 7 12.728 0.625 3.717
47 2HB ARG 7 2HB ARG 7 12.245 1.903 4.827
48 1HG ARG 7 1HG ARG 7 10.990 0.504 6.109
49 2HG ARG 7 2HG ARG 7 10.469 -0.470 4.738
50 1HD ARG 7 1HD ARG 7 12.278 -1.869 4.874
51 2HD ARG 7 2HD ARG 7 13.356 -0.590 5.423
52 HE ARG 7 HE ARG 7 11.367 -1.335 7.385
53 1HH1 ARG 7 1HH1 ARG 7 14.526 -2.077 6.069
54 2HH1 ARG 7 2HH1 ARG 7 15.078 -2.834 7.522
55 1HH2 ARG 7 1HH2 ARG 7 12.127 -2.331 9.258
56 2HH2 ARG 7 2HH2 ARG 7 13.732 -2.979 9.313
57 HA PRO 8 HA PRO 8 12.081 4.287 0.415
58 1HB PRO 8 1HB PRO 8 12.558 6.673 1.645
59 2HB PRO 8 2HB PRO 8 10.956 6.132 1.125
60 1HG PRO 8 1HG PRO 8 12.072 6.320 3.857
61 2HG PRO 8 2HG PRO 8 10.386 6.377 3.322
62 1HD PRO 8 1HD PRO 8 11.735 4.142 4.466
63 2HD PRO 8 2HD PRO 8 10.113 4.153 3.740
64 H ASP 9 H ASP 9 13.856 2.536 1.513
65 HA ASP 9 HA ASP 9 16.045 2.093 2.081
66 1HB ASP 9 1HB ASP 9 17.675 3.196 0.584
67 2HB ASP 9 2HB ASP 9 16.262 2.600 -0.285
68 H LYS 10 H LYS 10 16.318 2.594 4.204
69 HA LYS 10 HA LYS 10 16.549 5.175 5.303
70 1HB LYS 10 1HB LYS 10 16.216 2.947 6.531
71 2HB LYS 10 2HB LYS 10 17.965 2.750 6.403
72 1HG LYS 10 1HG LYS 10 18.203 5.035 7.469
73 2HG LYS 10 2HG LYS 10 16.467 4.991 7.782
74 1HD LYS 10 1HD LYS 10 17.390 4.142 9.775
75 2HD LYS 10 2HD LYS 10 16.948 2.685 8.884
76 1HE LYS 10 1HE LYS 10 19.452 3.072 7.923
77 2HE LYS 10 2HE LYS 10 19.636 3.762 9.535
78 1HZ LYS 10 1HZ LYS 10 18.462 1.636 10.301
79 2HZ LYS 10 2HZ LYS 10 18.881 1.014 8.777
80 3HZ LYS 10 3HZ LYS 10 20.095 1.529 9.843
No H/Q in entry = 80
Start of MODEL 13
1 H1 LEU 1 H1 LEU 1 -4.683 -0.470 -5.109
2 H2 LEU 1 H2 LEU 1 -5.268 1.052 -5.585
3 H3 LEU 1 H3 LEU 1 -3.710 0.907 -4.923
4 HA LEU 1 HA LEU 1 -4.940 1.728 -3.157
5 1HB LEU 1 1HB LEU 1 -7.109 1.016 -4.558
6 2HB LEU 1 2HB LEU 1 -7.095 -0.324 -3.409
7 HG LEU 1 HG LEU 1 -6.783 1.517 -1.602
8 1HD1 LEU 1 1HD1 LEU 1 -6.343 3.298 -3.338
9 2HD1 LEU 1 2HD1 LEU 1 -8.039 3.174 -3.807
10 3HD1 LEU 1 3HD1 LEU 1 -7.611 3.711 -2.182
11 1HD2 LEU 1 1HD2 LEU 1 -8.920 0.126 -2.394
12 2HD2 LEU 1 2HD2 LEU 1 -9.064 1.422 -1.206
13 3HD2 LEU 1 3HD2 LEU 1 -9.474 1.723 -2.894
14 H GLY 2 H GLY 2 -3.187 0.841 -2.051
15 1HA GLY 2 1HA GLY 2 -3.260 -1.991 -1.306
16 2HA GLY 2 2HA GLY 2 -3.418 -0.819 0.000
17 H ALA 3 H ALA 3 -1.319 -1.987 -2.578
18 HA ALA 3 HA ALA 3 0.966 -1.966 -2.836
19 1HB ALA 3 1HB ALA 3 2.062 0.072 -2.628
20 2HB ALA 3 2HB ALA 3 1.163 0.525 -1.179
21 3HB ALA 3 3HB ALA 3 0.382 0.593 -2.759
22 H SER 4 H SER 4 3.018 -2.161 -1.660
23 HA SER 4 HA SER 4 2.621 -2.845 1.194
24 1HB SER 4 1HB SER 4 4.673 -4.318 -0.380
25 2HB SER 4 2HB SER 4 3.684 -4.865 0.970
26 HG SER 4 HG SER 4 3.071 -4.674 -1.765
27 H TRP 5 H TRP 5 4.478 -2.673 2.524
28 HA TRP 5 HA TRP 5 6.240 -0.505 1.649
29 1HB TRP 5 1HB TRP 5 4.872 -0.725 3.933
30 2HB TRP 5 2HB TRP 5 6.340 -1.568 4.426
31 HD1 TRP 5 HD1 TRP 5 5.335 1.755 2.735
32 HE1 TRP 5 HE1 TRP 5 7.048 3.559 3.438
33 HE3 TRP 5 HE3 TRP 5 8.517 -1.103 5.502
34 HZ2 TRP 5 HZ2 TRP 5 9.463 3.747 4.979
35 HZ3 TRP 5 HZ3 TRP 5 10.507 -0.102 6.576
36 HH2 TRP 5 HH2 TRP 5 10.988 2.319 6.320
37 H HIS 6 H HIS 6 8.482 -0.588 2.594
38 HA HIS 6 HA HIS 6 9.767 -3.072 3.073
39 1HB HIS 6 1HB HIS 6 9.282 -2.504 0.344
40 2HB HIS 6 2HB HIS 6 10.987 -2.156 0.612
41 HD1 HIS 6 HD1 HIS 6 11.852 -4.287 -0.571
42 HD2 HIS 6 HD2 HIS 6 9.213 -5.080 2.557
43 HE1 HIS 6 HE1 HIS 6 11.979 -6.780 -0.143
44 H ARG 7 H ARG 7 10.105 0.196 1.776
45 HA ARG 7 HA ARG 7 11.716 1.154 3.859
46 1HB ARG 7 1HB ARG 7 13.176 -0.333 1.819
47 2HB ARG 7 2HB ARG 7 13.728 1.339 1.918
48 1HG ARG 7 1HG ARG 7 14.401 1.130 4.134
49 2HG ARG 7 2HG ARG 7 13.300 -0.209 4.450
50 1HD ARG 7 1HD ARG 7 14.726 -1.779 3.550
51 2HD ARG 7 2HD ARG 7 15.430 -0.640 2.409
52 HE ARG 7 HE ARG 7 17.045 -0.143 3.994
53 1HH1 ARG 7 1HH1 ARG 7 14.320 -1.687 5.560
54 2HH1 ARG 7 2HH1 ARG 7 15.119 -1.798 7.091
55 1HH2 ARG 7 1HH2 ARG 7 18.048 -0.308 6.007
56 2HH2 ARG 7 2HH2 ARG 7 17.211 -1.025 7.344
57 HA PRO 8 HA PRO 8 10.691 4.831 1.642
58 1HB PRO 8 1HB PRO 8 12.380 6.621 2.822
59 2HB PRO 8 2HB PRO 8 10.953 5.934 3.613
60 1HG PRO 8 1HG PRO 8 13.814 5.359 4.083
61 2HG PRO 8 2HG PRO 8 12.435 5.176 5.175
62 1HD PRO 8 1HD PRO 8 13.736 3.107 3.708
63 2HD PRO 8 2HD PRO 8 12.236 2.965 4.652
64 H ASP 9 H ASP 9 12.104 3.403 -0.068
65 HA ASP 9 HA ASP 9 13.395 3.528 -1.965
66 1HB ASP 9 1HB ASP 9 12.307 5.872 -2.012
67 2HB ASP 9 2HB ASP 9 13.861 6.452 -1.412
68 H LYS 10 H LYS 10 14.810 2.287 -0.386
69 HA LYS 10 HA LYS 10 17.026 3.460 0.883
70 1HB LYS 10 1HB LYS 10 17.992 1.179 0.828
71 2HB LYS 10 2HB LYS 10 16.322 1.180 1.387
72 1HG LYS 10 1HG LYS 10 15.542 0.501 -0.827
73 2HG LYS 10 2HG LYS 10 17.183 0.600 -1.463
74 1HD LYS 10 1HD LYS 10 17.766 -1.092 0.432
75 2HD LYS 10 2HD LYS 10 16.029 -1.397 0.471
76 1HE LYS 10 1HE LYS 10 16.294 -1.621 -2.135
77 2HE LYS 10 2HE LYS 10 17.990 -1.910 -1.747
78 1HZ LYS 10 1HZ LYS 10 17.153 -3.612 -0.119
79 2HZ LYS 10 2HZ LYS 10 15.625 -3.450 -0.845
80 3HZ LYS 10 3HZ LYS 10 16.949 -4.003 -1.757
No H/Q in entry = 80
Start of MODEL 14
1 H1 LEU 1 H1 LEU 1 -2.653 0.118 -4.392
2 H2 LEU 1 H2 LEU 1 -3.718 1.371 -4.808
3 H3 LEU 1 H3 LEU 1 -3.113 1.263 -3.224
4 HA LEU 1 HA LEU 1 -5.349 0.476 -3.206
5 1HB LEU 1 1HB LEU 1 -4.743 -0.351 -5.800
6 2HB LEU 1 2HB LEU 1 -4.906 -1.866 -4.916
7 HG LEU 1 HG LEU 1 -7.076 -1.166 -5.837
8 1HD1 LEU 1 1HD1 LEU 1 -6.834 -2.267 -3.522
9 2HD1 LEU 1 2HD1 LEU 1 -7.165 -0.665 -2.860
10 3HD1 LEU 1 3HD1 LEU 1 -8.368 -1.468 -3.870
11 1HD2 LEU 1 1HD2 LEU 1 -6.255 1.379 -5.427
12 2HD2 LEU 1 2HD2 LEU 1 -7.953 0.941 -5.612
13 3HD2 LEU 1 3HD2 LEU 1 -7.272 1.165 -4.001
14 H GLY 2 H GLY 2 -2.995 -2.058 -4.086
15 1HA GLY 2 1HA GLY 2 -3.190 -4.114 -2.603
16 2HA GLY 2 2HA GLY 2 -3.032 -2.973 -1.270
17 H ALA 3 H ALA 3 -1.062 -1.364 -1.793
18 HA ALA 3 HA ALA 3 1.227 -2.806 -2.906
19 1HB ALA 3 1HB ALA 3 2.312 -0.776 -3.017
20 2HB ALA 3 2HB ALA 3 1.513 -0.150 -1.573
21 3HB ALA 3 3HB ALA 3 0.639 -0.222 -3.104
22 H SER 4 H SER 4 3.258 -2.886 -1.677
23 HA SER 4 HA SER 4 2.761 -3.286 1.215
24 1HB SER 4 1HB SER 4 3.246 -5.364 -0.225
25 2HB SER 4 2HB SER 4 4.885 -4.734 -0.364
26 HG SER 4 HG SER 4 3.734 -6.041 1.676
27 H TRP 5 H TRP 5 4.518 -2.886 2.626
28 HA TRP 5 HA TRP 5 6.191 -0.674 1.685
29 1HB TRP 5 1HB TRP 5 4.671 -0.792 3.877
30 2HB TRP 5 2HB TRP 5 6.144 -1.495 4.546
31 HD1 TRP 5 HD1 TRP 5 5.027 1.619 2.569
32 HE1 TRP 5 HE1 TRP 5 6.584 3.580 3.219
33 HE3 TRP 5 HE3 TRP 5 8.263 -0.830 5.644
34 HZ2 TRP 5 HZ2 TRP 5 8.913 4.029 4.845
35 HZ3 TRP 5 HZ3 TRP 5 10.129 0.368 6.732
36 HH2 TRP 5 HH2 TRP 5 10.463 2.794 6.339
37 H HIS 6 H HIS 6 8.370 -0.650 1.822
38 HA HIS 6 HA HIS 6 9.743 -3.075 2.785
39 1HB HIS 6 1HB HIS 6 9.692 -1.978 0.059
40 2HB HIS 6 2HB HIS 6 11.321 -2.219 0.683
41 HD1 HIS 6 HD1 HIS 6 12.180 -4.589 0.785
42 HD2 HIS 6 HD2 HIS 6 8.068 -4.435 0.120
43 HE1 HIS 6 HE1 HIS 6 11.445 -6.961 0.293
44 H ARG 7 H ARG 7 10.127 0.263 1.657
45 HA ARG 7 HA ARG 7 11.304 1.327 3.922
46 1HB ARG 7 1HB ARG 7 13.182 -0.307 2.403
47 2HB ARG 7 2HB ARG 7 13.722 1.370 2.499
48 1HG ARG 7 1HG ARG 7 13.731 1.354 4.863
49 2HG ARG 7 2HG ARG 7 12.740 -0.103 4.942
50 1HD ARG 7 1HD ARG 7 14.517 -1.495 4.575
51 2HD ARG 7 2HD ARG 7 15.316 -0.360 3.491
52 HE ARG 7 HE ARG 7 15.440 0.756 6.041
53 1HH1 ARG 7 1HH1 ARG 7 16.582 -2.130 4.424
54 2HH1 ARG 7 2HH1 ARG 7 17.976 -2.282 5.434
55 1HH2 ARG 7 1HH2 ARG 7 17.270 0.522 7.336
56 2HH2 ARG 7 2HH2 ARG 7 18.364 -0.793 7.071
57 HA PRO 8 HA PRO 8 10.918 4.833 1.256
58 1HB PRO 8 1HB PRO 8 12.263 6.710 2.708
59 2HB PRO 8 2HB PRO 8 10.674 6.067 3.151
60 1HG PRO 8 1HG PRO 8 13.309 5.553 4.383
61 2HG PRO 8 2HG PRO 8 11.692 5.422 5.089
62 1HD PRO 8 1HD PRO 8 13.324 3.282 4.132
63 2HD PRO 8 2HD PRO 8 11.640 3.179 4.684
64 H ASP 9 H ASP 9 12.734 3.290 0.088
65 HA ASP 9 HA ASP 9 15.363 4.369 -0.135
66 1HB ASP 9 1HB ASP 9 15.505 2.949 -2.190
67 2HB ASP 9 2HB ASP 9 14.968 2.063 -0.762
68 H LYS 10 H LYS 10 15.873 6.258 -0.997
69 HA LYS 10 HA LYS 10 14.063 7.643 -2.788
70 1HB LYS 10 1HB LYS 10 16.617 8.310 -1.386
71 2HB LYS 10 2HB LYS 10 16.171 9.253 -2.809
72 1HG LYS 10 1HG LYS 10 13.932 9.669 -1.777
73 2HG LYS 10 2HG LYS 10 14.486 8.838 -0.324
74 1HD LYS 10 1HD LYS 10 15.867 10.560 0.303
75 2HD LYS 10 2HD LYS 10 16.243 11.002 -1.363
76 1HE LYS 10 1HE LYS 10 13.437 11.409 -0.426
77 2HE LYS 10 2HE LYS 10 14.667 12.529 0.162
78 1HZ LYS 10 1HZ LYS 10 15.335 12.878 -2.171
79 2HZ LYS 10 2HZ LYS 10 14.036 11.911 -2.673
80 3HZ LYS 10 3HZ LYS 10 13.740 13.373 -1.860
No H/Q in entry = 80
Start of MODEL 15
1 H1 LEU 1 H1 LEU 1 -3.910 -0.510 -4.015
2 H2 LEU 1 H2 LEU 1 -4.305 0.900 -4.875
3 H3 LEU 1 H3 LEU 1 -2.724 0.673 -4.303
4 HA LEU 1 HA LEU 1 -3.807 2.226 -2.869
5 1HB LEU 1 1HB LEU 1 -6.106 1.047 -3.563
6 2HB LEU 1 2HB LEU 1 -5.831 0.192 -2.046
7 HG LEU 1 HG LEU 1 -5.772 3.209 -2.328
8 1HD1 LEU 1 1HD1 LEU 1 -8.024 1.878 -2.658
9 2HD1 LEU 1 2HD1 LEU 1 -7.928 1.678 -0.908
10 3HD1 LEU 1 3HD1 LEU 1 -7.988 3.295 -1.609
11 1HD2 LEU 1 1HD2 LEU 1 -5.473 1.254 -0.060
12 2HD2 LEU 1 2HD2 LEU 1 -4.509 2.685 -0.425
13 3HD2 LEU 1 3HD2 LEU 1 -6.129 2.862 0.250
14 H GLY 2 H GLY 2 -4.191 -1.250 -2.158
15 1HA GLY 2 1HA GLY 2 -3.297 -2.581 -0.503
16 2HA GLY 2 2HA GLY 2 -3.237 -1.130 0.494
17 H ALA 3 H ALA 3 -1.534 -2.824 -2.126
18 HA ALA 3 HA ALA 3 0.704 -3.022 -2.624
19 1HB ALA 3 1HB ALA 3 2.095 -0.906 -1.842
20 2HB ALA 3 2HB ALA 3 0.986 -0.807 -3.210
21 3HB ALA 3 3HB ALA 3 0.487 -0.214 -1.626
22 H SER 4 H SER 4 3.003 -2.647 -1.458
23 HA SER 4 HA SER 4 2.719 -3.494 1.361
24 1HB SER 4 1HB SER 4 4.799 -4.966 0.814
25 2HB SER 4 2HB SER 4 3.199 -5.551 0.364
26 HG SER 4 HG SER 4 5.273 -5.105 -1.205
27 H TRP 5 H TRP 5 4.566 -3.118 2.675
28 HA TRP 5 HA TRP 5 6.065 -0.753 1.798
29 1HB TRP 5 1HB TRP 5 4.679 -1.105 4.066
30 2HB TRP 5 2HB TRP 5 6.235 -1.740 4.598
31 HD1 TRP 5 HD1 TRP 5 4.788 1.406 2.897
32 HE1 TRP 5 HE1 TRP 5 6.249 3.426 3.585
33 HE3 TRP 5 HE3 TRP 5 8.372 -0.996 5.601
34 HZ2 TRP 5 HZ2 TRP 5 8.639 3.938 5.094
35 HZ3 TRP 5 HZ3 TRP 5 10.219 0.262 6.654
36 HH2 TRP 5 HH2 TRP 5 10.363 2.726 6.406
37 H HIS 6 H HIS 6 8.273 -0.605 1.975
38 HA HIS 6 HA HIS 6 9.775 -3.056 2.615
39 1HB HIS 6 1HB HIS 6 9.613 -1.643 0.025
40 2HB HIS 6 2HB HIS 6 11.249 -1.991 0.572
41 HD1 HIS 6 HD1 HIS 6 12.019 -4.155 -0.383
42 HD2 HIS 6 HD2 HIS 6 7.963 -4.271 0.572
43 HE1 HIS 6 HE1 HIS 6 11.218 -6.492 -0.942
44 H ARG 7 H ARG 7 10.127 0.332 1.633
45 HA ARG 7 HA ARG 7 11.175 1.434 3.914
46 1HB ARG 7 1HB ARG 7 13.177 -0.239 2.542
47 2HB ARG 7 2HB ARG 7 13.716 1.414 2.831
48 1HG ARG 7 1HG ARG 7 13.720 1.163 5.104
49 2HG ARG 7 2HG ARG 7 12.324 0.085 5.093
50 1HD ARG 7 1HD ARG 7 14.170 -1.277 5.731
51 2HD ARG 7 2HD ARG 7 13.856 -1.665 4.042
52 HE ARG 7 HE ARG 7 15.788 0.427 4.265
53 1HH1 ARG 7 1HH1 ARG 7 15.379 -3.033 4.614
54 2HH1 ARG 7 2HH1 ARG 7 17.036 -3.378 4.260
55 1HH2 ARG 7 1HH2 ARG 7 17.940 -0.069 3.806
56 2HH2 ARG 7 2HH2 ARG 7 18.476 -1.716 3.806
57 HA PRO 8 HA PRO 8 11.100 4.797 1.031
58 1HB PRO 8 1HB PRO 8 12.154 6.769 2.595
59 2HB PRO 8 2HB PRO 8 10.525 6.104 2.802
60 1HG PRO 8 1HG PRO 8 12.924 5.725 4.478
61 2HG PRO 8 2HG PRO 8 11.216 5.553 4.903
62 1HD PRO 8 1HD PRO 8 13.069 3.452 4.305
63 2HD PRO 8 2HD PRO 8 11.327 3.295 4.612
64 H ASP 9 H ASP 9 13.107 3.249 0.254
65 HA ASP 9 HA ASP 9 15.026 5.064 -0.835
66 1HB ASP 9 1HB ASP 9 15.819 4.516 1.608
67 2HB ASP 9 2HB ASP 9 16.315 2.981 0.895
68 H LYS 10 H LYS 10 14.112 4.071 -2.700
69 HA LYS 10 HA LYS 10 14.732 1.232 -3.129
70 1HB LYS 10 1HB LYS 10 12.500 2.548 -3.774
71 2HB LYS 10 2HB LYS 10 13.427 2.885 -5.236
72 1HG LYS 10 1HG LYS 10 13.467 0.079 -4.238
73 2HG LYS 10 2HG LYS 10 11.960 0.649 -4.957
74 1HD LYS 10 1HD LYS 10 12.903 0.936 -7.049
75 2HD LYS 10 2HD LYS 10 14.512 1.247 -6.394
76 1HE LYS 10 1HE LYS 10 14.939 -1.042 -6.025
77 2HE LYS 10 2HE LYS 10 13.230 -1.468 -6.122
78 1HZ LYS 10 1HZ LYS 10 14.878 -0.459 -8.379
79 2HZ LYS 10 2HZ LYS 10 14.439 -2.082 -8.133
80 3HZ LYS 10 3HZ LYS 10 13.246 -0.923 -8.462
No H/Q in entry = 80
Start of MODEL 16
1 H1 LEU 1 H1 LEU 1 -2.275 -1.947 1.033
2 H2 LEU 1 H2 LEU 1 -2.470 -0.415 1.736
3 H3 LEU 1 H3 LEU 1 -3.587 -1.650 2.070
4 HA LEU 1 HA LEU 1 -4.597 -1.515 0.026
5 1HB LEU 1 1HB LEU 1 -3.764 1.095 1.173
6 2HB LEU 1 2HB LEU 1 -4.409 1.148 -0.467
7 HG LEU 1 HG LEU 1 -5.803 -0.280 1.809
8 1HD1 LEU 1 1HD1 LEU 1 -5.975 2.572 0.843
9 2HD1 LEU 1 2HD1 LEU 1 -7.362 1.785 1.597
10 3HD1 LEU 1 3HD1 LEU 1 -5.860 1.976 2.499
11 1HD2 LEU 1 1HD2 LEU 1 -6.584 0.569 -0.993
12 2HD2 LEU 1 2HD2 LEU 1 -6.514 -1.071 -0.348
13 3HD2 LEU 1 3HD2 LEU 1 -7.759 0.044 0.214
14 H GLY 2 H GLY 2 -3.559 -2.576 -1.616
15 1HA GLY 2 1HA GLY 2 -1.973 -0.899 -3.431
16 2HA GLY 2 2HA GLY 2 -2.755 -2.422 -3.843
17 H ALA 3 H ALA 3 0.160 -1.003 -3.363
18 HA ALA 3 HA ALA 3 1.575 -3.494 -3.340
19 1HB ALA 3 1HB ALA 3 2.729 -0.734 -2.905
20 2HB ALA 3 2HB ALA 3 2.357 -1.392 -4.498
21 3HB ALA 3 3HB ALA 3 3.573 -2.170 -3.484
22 H SER 4 H SER 4 3.729 -3.213 -1.787
23 HA SER 4 HA SER 4 2.678 -2.980 0.971
24 1HB SER 4 1HB SER 4 4.503 -4.785 1.434
25 2HB SER 4 2HB SER 4 2.958 -5.291 0.757
26 HG SER 4 HG SER 4 5.469 -5.009 -0.479
27 H TRP 5 H TRP 5 4.427 -2.722 2.577
28 HA TRP 5 HA TRP 5 6.228 -0.632 1.643
29 1HB TRP 5 1HB TRP 5 4.681 -0.686 3.801
30 2HB TRP 5 2HB TRP 5 6.101 -1.466 4.499
31 HD1 TRP 5 HD1 TRP 5 5.144 1.735 2.583
32 HE1 TRP 5 HE1 TRP 5 6.804 3.600 3.256
33 HE3 TRP 5 HE3 TRP 5 8.290 -0.940 5.561
34 HZ2 TRP 5 HZ2 TRP 5 9.168 3.899 4.858
35 HZ3 TRP 5 HZ3 TRP 5 10.227 0.140 6.648
36 HH2 TRP 5 HH2 TRP 5 10.676 2.557 6.304
37 H HIS 6 H HIS 6 8.413 -0.618 1.963
38 HA HIS 6 HA HIS 6 9.725 -3.063 2.920
39 1HB HIS 6 1HB HIS 6 9.618 -2.164 0.144
40 2HB HIS 6 2HB HIS 6 11.276 -2.277 0.729
41 HD1 HIS 6 HD1 HIS 6 12.249 -4.596 1.026
42 HD2 HIS 6 HD2 HIS 6 8.130 -4.680 0.383
43 HE1 HIS 6 HE1 HIS 6 11.620 -7.031 0.726
44 H ARG 7 H ARG 7 10.183 0.210 1.634
45 HA ARG 7 HA ARG 7 11.478 1.243 3.891
46 1HB ARG 7 1HB ARG 7 13.218 -0.299 2.116
47 2HB ARG 7 2HB ARG 7 13.764 1.368 2.297
48 1HG ARG 7 1HG ARG 7 14.176 1.138 4.550
49 2HG ARG 7 2HG ARG 7 12.909 -0.069 4.767
50 1HD ARG 7 1HD ARG 7 14.295 -1.805 4.263
51 2HD ARG 7 2HD ARG 7 15.139 -0.901 3.011
52 HE ARG 7 HE ARG 7 15.752 0.025 5.673
53 1HH1 ARG 7 1HH1 ARG 7 16.531 -2.345 3.217
54 2HH1 ARG 7 2HH1 ARG 7 18.131 -2.609 3.819
55 1HH2 ARG 7 1HH2 ARG 7 17.844 -0.349 6.423
56 2HH2 ARG 7 2HH2 ARG 7 18.869 -1.490 5.619
57 HA PRO 8 HA PRO 8 10.817 4.837 1.401
58 1HB PRO 8 1HB PRO 8 12.275 6.677 2.790
59 2HB PRO 8 2HB PRO 8 10.738 6.001 3.352
60 1HG PRO 8 1HG PRO 8 13.480 5.469 4.318
61 2HG PRO 8 2HG PRO 8 11.937 5.304 5.165
62 1HD PRO 8 1HD PRO 8 13.482 3.208 3.999
63 2HD PRO 8 2HD PRO 8 11.847 3.075 4.689
64 H ASP 9 H ASP 9 12.541 3.354 0.021
65 HA ASP 9 HA ASP 9 14.579 5.285 -0.896
66 1HB ASP 9 1HB ASP 9 14.993 2.289 -0.740
67 2HB ASP 9 2HB ASP 9 16.166 3.491 -1.279
68 H LYS 10 H LYS 10 14.134 5.852 -2.909
69 HA LYS 10 HA LYS 10 13.271 3.794 -4.826
70 1HB LYS 10 1HB LYS 10 11.328 5.262 -3.821
71 2HB LYS 10 2HB LYS 10 11.951 6.480 -4.936
72 1HG LYS 10 1HG LYS 10 11.487 5.175 -6.828
73 2HG LYS 10 2HG LYS 10 11.432 3.676 -5.899
74 1HD LYS 10 1HD LYS 10 9.170 3.987 -6.101
75 2HD LYS 10 2HD LYS 10 9.421 5.018 -4.693
76 1HE LYS 10 1HE LYS 10 8.295 6.499 -6.072
77 2HE LYS 10 2HE LYS 10 9.958 6.840 -6.553
78 1HZ LYS 10 1HZ LYS 10 8.460 4.713 -7.921
79 2HZ LYS 10 2HZ LYS 10 8.176 6.334 -8.342
80 3HZ LYS 10 3HZ LYS 10 9.732 5.672 -8.499
No H/Q in entry = 80
Start of MODEL 17
1 H1 LEU 1 H1 LEU 1 -2.481 -8.191 -0.583
2 H2 LEU 1 H2 LEU 1 -2.535 -9.801 -1.122
3 H3 LEU 1 H3 LEU 1 -1.072 -8.942 -1.167
4 HA LEU 1 HA LEU 1 -1.746 -8.856 -3.360
5 1HB LEU 1 1HB LEU 1 -4.148 -9.656 -2.440
6 2HB LEU 1 2HB LEU 1 -4.523 -7.962 -2.762
7 HG LEU 1 HG LEU 1 -3.358 -8.374 -5.051
8 1HD1 LEU 1 1HD1 LEU 1 -3.635 -11.120 -3.906
9 2HD1 LEU 1 2HD1 LEU 1 -3.960 -10.911 -5.626
10 3HD1 LEU 1 3HD1 LEU 1 -2.386 -10.467 -4.966
11 1HD2 LEU 1 1HD2 LEU 1 -6.034 -9.608 -4.326
12 2HD2 LEU 1 2HD2 LEU 1 -5.748 -7.951 -4.858
13 3HD2 LEU 1 3HD2 LEU 1 -5.503 -9.292 -5.977
14 H GLY 2 H GLY 2 -1.195 -7.036 -4.402
15 1HA GLY 2 1HA GLY 2 -2.037 -4.436 -3.277
16 2HA GLY 2 2HA GLY 2 -1.551 -4.709 -4.949
17 H ALA 3 H ALA 3 -0.470 -2.685 -3.308
18 HA ALA 3 HA ALA 3 2.340 -3.299 -3.565
19 1HB ALA 3 1HB ALA 3 2.632 -0.953 -2.699
20 2HB ALA 3 2HB ALA 3 0.876 -0.840 -2.589
21 3HB ALA 3 3HB ALA 3 1.647 -1.073 -4.158
22 H SER 4 H SER 4 3.854 -2.678 -1.781
23 HA SER 4 HA SER 4 2.850 -3.063 0.931
24 1HB SER 4 1HB SER 4 4.762 -4.842 1.206
25 2HB SER 4 2HB SER 4 3.187 -5.340 0.598
26 HG SER 4 HG SER 4 4.170 -5.916 -1.156
27 H TRP 5 H TRP 5 4.442 -2.650 2.538
28 HA TRP 5 HA TRP 5 6.300 -0.595 1.644
29 1HB TRP 5 1HB TRP 5 4.654 -0.589 3.732
30 2HB TRP 5 2HB TRP 5 6.045 -1.341 4.515
31 HD1 TRP 5 HD1 TRP 5 5.145 1.797 2.478
32 HE1 TRP 5 HE1 TRP 5 6.784 3.683 3.147
33 HE3 TRP 5 HE3 TRP 5 8.212 -0.790 5.611
34 HZ2 TRP 5 HZ2 TRP 5 9.105 4.029 4.805
35 HZ3 TRP 5 HZ3 TRP 5 10.117 0.321 6.722
36 HH2 TRP 5 HH2 TRP 5 10.574 2.727 6.326
37 H HIS 6 H HIS 6 8.432 -0.719 1.672
38 HA HIS 6 HA HIS 6 9.720 -3.087 2.877
39 1HB HIS 6 1HB HIS 6 9.852 -2.054 0.104
40 2HB HIS 6 2HB HIS 6 11.400 -2.482 0.828
41 HD1 HIS 6 HD1 HIS 6 11.183 -4.973 2.194
42 HD2 HIS 6 HD2 HIS 6 8.690 -4.254 -1.070
43 HE1 HIS 6 HE1 HIS 6 10.377 -7.237 1.395
44 H ARG 7 H ARG 7 10.164 0.201 1.647
45 HA ARG 7 HA ARG 7 11.391 1.247 3.918
46 1HB ARG 7 1HB ARG 7 13.212 -0.301 2.234
47 2HB ARG 7 2HB ARG 7 13.734 1.375 2.401
48 1HG ARG 7 1HG ARG 7 14.016 1.208 4.690
49 2HG ARG 7 2HG ARG 7 12.812 -0.071 4.850
50 1HD ARG 7 1HD ARG 7 14.934 -1.115 5.197
51 2HD ARG 7 2HD ARG 7 14.415 -1.578 3.581
52 HE ARG 7 HE ARG 7 16.253 -0.454 2.746
53 1HH1 ARG 7 1HH1 ARG 7 15.552 0.737 5.961
54 2HH1 ARG 7 2HH1 ARG 7 16.968 1.729 6.026
55 1HH2 ARG 7 1HH2 ARG 7 18.089 0.851 2.873
56 2HH2 ARG 7 2HH2 ARG 7 18.394 1.792 4.294
57 HA PRO 8 HA PRO 8 10.795 4.819 1.394
58 1HB PRO 8 1HB PRO 8 12.275 6.666 2.752
59 2HB PRO 8 2HB PRO 8 10.732 6.015 3.325
60 1HG PRO 8 1HG PRO 8 13.472 5.462 4.289
61 2HG PRO 8 2HG PRO 8 11.929 5.342 5.149
62 1HD PRO 8 1HD PRO 8 13.428 3.191 4.032
63 2HD PRO 8 2HD PRO 8 11.784 3.109 4.706
64 H ASP 9 H ASP 9 12.515 3.295 0.038
65 HA ASP 9 HA ASP 9 14.975 4.781 -0.511
66 1HB ASP 9 1HB ASP 9 15.426 2.910 -2.117
67 2HB ASP 9 2HB ASP 9 15.206 2.376 -0.449
68 H LYS 10 H LYS 10 14.148 6.678 -1.435
69 HA LYS 10 HA LYS 10 13.494 8.044 -3.166
70 1HB LYS 10 1HB LYS 10 15.113 6.353 -4.356
71 2HB LYS 10 2HB LYS 10 13.625 5.732 -5.072
72 1HG LYS 10 1HG LYS 10 14.018 8.689 -5.087
73 2HG LYS 10 2HG LYS 10 15.001 7.736 -6.198
74 1HD LYS 10 1HD LYS 10 12.094 7.087 -6.062
75 2HD LYS 10 2HD LYS 10 12.547 8.594 -6.858
76 1HE LYS 10 1HE LYS 10 13.760 5.896 -7.515
77 2HE LYS 10 2HE LYS 10 12.443 6.636 -8.424
78 1HZ LYS 10 1HZ LYS 10 14.031 8.635 -8.563
79 2HZ LYS 10 2HZ LYS 10 15.245 7.511 -8.177
80 3HZ LYS 10 3HZ LYS 10 14.307 7.305 -9.579
No H/Q in entry = 80
Start of MODEL 18
1 H1 LEU 1 H1 LEU 1 -3.600 -5.597 -7.531
2 H2 LEU 1 H2 LEU 1 -4.114 -4.361 -8.579
3 H3 LEU 1 H3 LEU 1 -3.171 -5.638 -9.175
4 HA LEU 1 HA LEU 1 -1.241 -4.887 -8.173
5 1HB LEU 1 1HB LEU 1 -2.983 -2.703 -9.256
6 2HB LEU 1 2HB LEU 1 -1.431 -2.267 -8.539
7 HG LEU 1 HG LEU 1 -1.548 -4.519 -10.521
8 1HD1 LEU 1 1HD1 LEU 1 -1.587 -1.554 -11.145
9 2HD1 LEU 1 2HD1 LEU 1 -1.057 -2.777 -12.300
10 3HD1 LEU 1 3HD1 LEU 1 -2.719 -2.783 -11.709
11 1HD2 LEU 1 1HD2 LEU 1 0.504 -2.384 -9.848
12 2HD2 LEU 1 2HD2 LEU 1 0.530 -4.049 -9.268
13 3HD2 LEU 1 3HD2 LEU 1 0.743 -3.711 -10.986
14 H GLY 2 H GLY 2 -1.490 -5.501 -5.941
15 1HA GLY 2 1HA GLY 2 -1.768 -5.129 -3.663
16 2HA GLY 2 2HA GLY 2 -2.694 -3.681 -4.050
17 H ALA 3 H ALA 3 -0.248 -4.451 -2.270
18 HA ALA 3 HA ALA 3 1.960 -2.923 -3.188
19 1HB ALA 3 1HB ALA 3 -0.016 -1.517 -1.389
20 2HB ALA 3 2HB ALA 3 0.648 -0.955 -2.924
21 3HB ALA 3 3HB ALA 3 1.678 -1.039 -1.494
22 H SER 4 H SER 4 3.410 -2.307 -1.252
23 HA SER 4 HA SER 4 3.058 -3.801 1.185
24 1HB SER 4 1HB SER 4 5.232 -4.713 -0.713
25 2HB SER 4 2HB SER 4 4.924 -5.332 0.907
26 HG SER 4 HG SER 4 2.785 -5.886 0.089
27 H TRP 5 H TRP 5 4.742 -3.440 2.694
28 HA TRP 5 HA TRP 5 6.031 -0.861 2.277
29 1HB TRP 5 1HB TRP 5 4.750 -1.833 4.415
30 2HB TRP 5 2HB TRP 5 6.382 -2.373 4.810
31 HD1 TRP 5 HD1 TRP 5 4.630 0.887 3.666
32 HE1 TRP 5 HE1 TRP 5 5.830 2.871 4.802
33 HE3 TRP 5 HE3 TRP 5 8.309 -1.625 6.119
34 HZ2 TRP 5 HZ2 TRP 5 8.074 3.320 6.536
35 HZ3 TRP 5 HZ3 TRP 5 9.960 -0.414 7.513
36 HH2 TRP 5 HH2 TRP 5 9.850 2.055 7.724
37 H HIS 6 H HIS 6 8.040 -0.649 1.670
38 HA HIS 6 HA HIS 6 9.949 -2.863 2.145
39 1HB HIS 6 1HB HIS 6 9.129 -1.596 -0.320
40 2HB HIS 6 2HB HIS 6 10.857 -1.369 -0.072
41 HD1 HIS 6 HD1 HIS 6 11.958 -3.153 -1.443
42 HD2 HIS 6 HD2 HIS 6 8.713 -4.644 0.709
43 HE1 HIS 6 HE1 HIS 6 11.933 -5.656 -1.827
44 H ARG 7 H ARG 7 9.294 0.470 2.550
45 HA ARG 7 HA ARG 7 10.412 1.967 3.930
46 1HB ARG 7 1HB ARG 7 12.979 0.443 3.411
47 2HB ARG 7 2HB ARG 7 12.753 1.780 4.528
48 1HG ARG 7 1HG ARG 7 11.401 0.511 5.975
49 2HG ARG 7 2HG ARG 7 11.124 -0.743 4.766
50 1HD ARG 7 1HD ARG 7 12.753 -1.769 6.051
51 2HD ARG 7 2HD ARG 7 13.759 -0.951 4.860
52 HE ARG 7 HE ARG 7 13.461 0.870 6.911
53 1HH1 ARG 7 1HH1 ARG 7 14.648 -2.413 6.627
54 2HH1 ARG 7 2HH1 ARG 7 15.774 -2.237 7.929
55 1HH2 ARG 7 1HH2 ARG 7 14.944 1.054 8.600
56 2HH2 ARG 7 2HH2 ARG 7 15.941 -0.293 9.037
57 HA PRO 8 HA PRO 8 11.760 4.419 0.492
58 1HB PRO 8 1HB PRO 8 12.305 6.736 1.818
59 2HB PRO 8 2HB PRO 8 10.670 6.135 1.506
60 1HG PRO 8 1HG PRO 8 12.179 6.212 4.045
61 2HG PRO 8 2HG PRO 8 10.431 6.188 3.774
62 1HD PRO 8 1HD PRO 8 12.082 3.975 4.520
63 2HD PRO 8 2HD PRO 8 10.359 3.934 4.079
64 H ASP 9 H ASP 9 13.810 2.709 1.330
65 HA ASP 9 HA ASP 9 16.202 4.193 1.955
66 1HB ASP 9 1HB ASP 9 15.809 1.769 2.576
67 2HB ASP 9 2HB ASP 9 16.036 1.376 0.872
68 H LYS 10 H LYS 10 17.144 5.470 0.517
69 HA LYS 10 HA LYS 10 17.127 4.653 -2.329
70 1HB LYS 10 1HB LYS 10 16.089 6.954 -1.362
71 2HB LYS 10 2HB LYS 10 17.754 7.468 -1.630
72 1HG LYS 10 1HG LYS 10 17.609 7.225 -3.912
73 2HG LYS 10 2HG LYS 10 16.468 5.883 -3.801
74 1HD LYS 10 1HD LYS 10 14.627 7.303 -3.498
75 2HD LYS 10 2HD LYS 10 15.633 8.648 -2.956
76 1HE LYS 10 1HE LYS 10 16.094 7.619 -5.719
77 2HE LYS 10 2HE LYS 10 14.626 8.555 -5.436
78 1HZ LYS 10 1HZ LYS 10 16.106 10.240 -4.340
79 2HZ LYS 10 2HZ LYS 10 17.430 9.389 -4.979
80 3HZ LYS 10 3HZ LYS 10 16.292 10.090 -6.022
No H/Q in entry = 80
Start of MODEL 19
1 H1 LEU 1 H1 LEU 1 3.501 4.900 -1.962
2 H2 LEU 1 H2 LEU 1 3.596 5.764 -3.421
3 H3 LEU 1 H3 LEU 1 3.471 6.595 -1.945
4 HA LEU 1 HA LEU 1 1.255 6.158 -1.694
5 1HB LEU 1 1HB LEU 1 2.072 6.578 -4.517
6 2HB LEU 1 2HB LEU 1 0.404 6.058 -4.273
7 HG LEU 1 HG LEU 1 0.432 7.921 -2.395
8 1HD1 LEU 1 1HD1 LEU 1 2.723 8.634 -4.229
9 2HD1 LEU 1 2HD1 LEU 1 1.834 9.870 -3.337
10 3HD1 LEU 1 3HD1 LEU 1 2.702 8.606 -2.465
11 1HD2 LEU 1 1HD2 LEU 1 0.234 8.386 -5.383
12 2HD2 LEU 1 2HD2 LEU 1 -1.082 8.028 -4.264
13 3HD2 LEU 1 3HD2 LEU 1 -0.259 9.586 -4.188
14 H GLY 2 H GLY 2 2.719 3.875 -3.979
15 1HA GLY 2 1HA GLY 2 2.264 1.659 -4.435
16 2HA GLY 2 2HA GLY 2 0.572 2.051 -4.140
17 H ALA 3 H ALA 3 0.065 0.210 -2.979
18 HA ALA 3 HA ALA 3 0.539 0.233 -0.200
19 1HB ALA 3 1HB ALA 3 -1.374 -0.921 -1.455
20 2HB ALA 3 2HB ALA 3 -0.236 -2.238 -1.742
21 3HB ALA 3 3HB ALA 3 -0.674 -1.795 -0.092
22 H SER 4 H SER 4 1.198 -2.134 0.726
23 HA SER 4 HA SER 4 2.950 -3.497 1.289
24 1HB SER 4 1HB SER 4 3.770 -3.121 -1.600
25 2HB SER 4 2HB SER 4 4.399 -4.346 -0.501
26 HG SER 4 HG SER 4 2.277 -5.165 -0.331
27 H TRP 5 H TRP 5 4.586 -3.005 2.501
28 HA TRP 5 HA TRP 5 6.164 -0.611 1.819
29 1HB TRP 5 1HB TRP 5 4.797 -1.065 4.108
30 2HB TRP 5 2HB TRP 5 6.357 -1.762 4.546
31 HD1 TRP 5 HD1 TRP 5 4.986 1.469 2.953
32 HE1 TRP 5 HE1 TRP 5 6.498 3.434 3.697
33 HE3 TRP 5 HE3 TRP 5 8.466 -1.088 5.656
34 HZ2 TRP 5 HZ2 TRP 5 8.888 3.845 5.242
35 HZ3 TRP 5 HZ3 TRP 5 10.341 0.097 6.750
36 HH2 TRP 5 HH2 TRP 5 10.558 2.559 6.549
37 H HIS 6 H HIS 6 8.394 -0.585 2.330
38 HA HIS 6 HA HIS 6 9.788 -3.088 2.785
39 1HB HIS 6 1HB HIS 6 9.357 -2.164 0.118
40 2HB HIS 6 2HB HIS 6 11.056 -1.888 0.496
41 HD1 HIS 6 HD1 HIS 6 11.852 -3.858 -1.005
42 HD2 HIS 6 HD2 HIS 6 9.248 -5.014 2.039
43 HE1 HIS 6 HE1 HIS 6 11.959 -6.387 -0.893
44 H ARG 7 H ARG 7 10.092 0.277 1.728
45 HA ARG 7 HA ARG 7 11.356 1.340 3.918
46 1HB ARG 7 1HB ARG 7 13.225 -0.268 2.309
47 2HB ARG 7 2HB ARG 7 13.766 1.391 2.572
48 1HG ARG 7 1HG ARG 7 13.981 1.111 4.839
49 2HG ARG 7 2HG ARG 7 12.641 -0.033 4.931
50 1HD ARG 7 1HD ARG 7 14.028 -1.786 3.944
51 2HD ARG 7 2HD ARG 7 15.358 -0.653 3.739
52 HE ARG 7 HE ARG 7 14.842 -0.553 6.420
53 1HH1 ARG 7 1HH1 ARG 7 15.470 -3.156 4.166
54 2HH1 ARG 7 2HH1 ARG 7 16.212 -4.163 5.359
55 1HH2 ARG 7 1HH2 ARG 7 15.819 -1.896 7.945
56 2HH2 ARG 7 2HH2 ARG 7 16.412 -3.457 7.481
57 HA PRO 8 HA PRO 8 10.909 4.789 1.190
58 1HB PRO 8 1HB PRO 8 12.123 6.722 2.684
59 2HB PRO 8 2HB PRO 8 10.539 6.027 3.059
60 1HG PRO 8 1HG PRO 8 13.128 5.618 4.419
61 2HG PRO 8 2HG PRO 8 11.484 5.424 5.045
62 1HD PRO 8 1HD PRO 8 13.251 3.352 4.173
63 2HD PRO 8 2HD PRO 8 11.550 3.178 4.661
64 H ASP 9 H ASP 9 12.847 3.295 0.132
65 HA ASP 9 HA ASP 9 15.439 4.443 0.001
66 1HB ASP 9 1HB ASP 9 13.915 2.481 -1.678
67 2HB ASP 9 2HB ASP 9 15.434 3.145 -2.283
68 H LYS 10 H LYS 10 15.969 6.347 -0.820
69 HA LYS 10 HA LYS 10 14.282 7.499 -2.956
70 1HB LYS 10 1HB LYS 10 16.292 8.931 -1.204
71 2HB LYS 10 2HB LYS 10 15.116 9.665 -2.293
72 1HG LYS 10 1HG LYS 10 13.343 8.392 -0.880
73 2HG LYS 10 2HG LYS 10 14.628 8.243 0.319
74 1HD LYS 10 1HD LYS 10 14.848 10.882 -0.287
75 2HD LYS 10 2HD LYS 10 13.119 10.647 -0.547
76 1HE LYS 10 1HE LYS 10 13.073 11.070 1.716
77 2HE LYS 10 2HE LYS 10 13.349 9.330 1.776
78 1HZ LYS 10 1HZ LYS 10 15.462 11.416 1.861
79 2HZ LYS 10 2HZ LYS 10 14.897 10.528 3.194
80 3HZ LYS 10 3HZ LYS 10 15.720 9.741 1.933
No H/Q in entry = 80
Start of MODEL 20
1 H1 LEU 1 H1 LEU 1 2.040 -9.703 -7.156
2 H2 LEU 1 H2 LEU 1 3.396 -9.667 -6.132
3 H3 LEU 1 H3 LEU 1 2.572 -11.127 -6.404
4 HA LEU 1 HA LEU 1 0.714 -10.465 -5.169
5 1HB LEU 1 1HB LEU 1 3.231 -10.659 -4.044
6 2HB LEU 1 2HB LEU 1 2.649 -9.127 -3.392
7 HG LEU 1 HG LEU 1 0.447 -10.473 -2.922
8 1HD1 LEU 1 1HD1 LEU 1 2.535 -12.654 -3.190
9 2HD1 LEU 1 2HD1 LEU 1 0.981 -12.869 -2.384
10 3HD1 LEU 1 3HD1 LEU 1 1.036 -12.504 -4.108
11 1HD2 LEU 1 1HD2 LEU 1 2.339 -9.581 -1.324
12 2HD2 LEU 1 2HD2 LEU 1 1.166 -10.746 -0.712
13 3HD2 LEU 1 3HD2 LEU 1 2.774 -11.285 -1.199
14 H GLY 2 H GLY 2 0.211 -8.553 -3.410
15 1HA GLY 2 1HA GLY 2 -0.974 -6.532 -3.472
16 2HA GLY 2 2HA GLY 2 -0.326 -6.227 -5.080
17 H ALA 3 H ALA 3 -0.457 -4.328 -2.956
18 HA ALA 3 HA ALA 3 2.152 -3.247 -3.062
19 1HB ALA 3 1HB ALA 3 0.212 -2.480 -0.905
20 2HB ALA 3 2HB ALA 3 -0.144 -2.085 -2.587
21 3HB ALA 3 3HB ALA 3 1.317 -1.459 -1.824
22 H SER 4 H SER 4 3.424 -2.638 -1.097
23 HA SER 4 HA SER 4 3.249 -4.119 1.314
24 1HB SER 4 1HB SER 4 5.327 -5.521 0.931
25 2HB SER 4 2HB SER 4 3.881 -6.068 0.084
26 HG SER 4 HG SER 4 5.502 -6.032 -1.408
27 H TRP 5 H TRP 5 4.610 -3.352 2.824
28 HA TRP 5 HA TRP 5 5.994 -0.914 2.242
29 1HB TRP 5 1HB TRP 5 4.809 -1.887 4.457
30 2HB TRP 5 2HB TRP 5 6.489 -2.285 4.816
31 HD1 TRP 5 HD1 TRP 5 4.588 0.805 3.426
32 HE1 TRP 5 HE1 TRP 5 5.621 2.913 4.500
33 HE3 TRP 5 HE3 TRP 5 8.214 -1.360 6.239
34 HZ2 TRP 5 HZ2 TRP 5 7.732 3.580 6.332
35 HZ3 TRP 5 HZ3 TRP 5 9.723 0.014 7.657
36 HH2 TRP 5 HH2 TRP 5 9.485 2.483 7.703
37 H HIS 6 H HIS 6 8.017 -0.617 1.714
38 HA HIS 6 HA HIS 6 9.961 -2.817 2.096
39 1HB HIS 6 1HB HIS 6 9.084 -1.507 -0.330
40 2HB HIS 6 2HB HIS 6 10.814 -1.280 -0.106
41 HD1 HIS 6 HD1 HIS 6 11.299 -2.968 -2.065
42 HD2 HIS 6 HD2 HIS 6 9.291 -4.641 1.181
43 HE1 HIS 6 HE1 HIS 6 11.428 -5.480 -2.361
44 H ARG 7 H ARG 7 9.263 0.490 2.593
45 HA ARG 7 HA ARG 7 10.383 2.010 3.920
46 1HB ARG 7 1HB ARG 7 12.971 0.510 3.478
47 2HB ARG 7 2HB ARG 7 12.625 1.737 4.693
48 1HG ARG 7 1HG ARG 7 10.749 0.101 5.447
49 2HG ARG 7 2HG ARG 7 11.682 -1.107 4.573
50 1HD ARG 7 1HD ARG 7 12.984 0.720 6.583
51 2HD ARG 7 2HD ARG 7 12.208 -0.779 7.084
52 HE ARG 7 HE ARG 7 13.879 -1.557 5.061
53 1HH1 ARG 7 1HH1 ARG 7 14.314 0.252 8.026
54 2HH1 ARG 7 2HH1 ARG 7 15.949 -0.269 8.237
55 1HH2 ARG 7 1HH2 ARG 7 16.013 -2.209 5.373
56 2HH2 ARG 7 2HH2 ARG 7 16.906 -1.650 6.747
57 HA PRO 8 HA PRO 8 11.836 4.374 0.456
58 1HB PRO 8 1HB PRO 8 12.337 6.721 1.750
59 2HB PRO 8 2HB PRO 8 10.714 6.122 1.373
60 1HG PRO 8 1HG PRO 8 12.119 6.221 3.980
61 2HG PRO 8 2HG PRO 8 10.384 6.258 3.633
62 1HD PRO 8 1HD PRO 8 11.873 4.006 4.520
63 2HD PRO 8 2HD PRO 8 10.202 4.004 3.913
64 H ASP 9 H ASP 9 13.830 2.676 1.293
65 HA ASP 9 HA ASP 9 16.111 2.372 1.311
66 1HB ASP 9 1HB ASP 9 15.666 4.072 -0.695
67 2HB ASP 9 2HB ASP 9 16.595 5.150 0.348
68 H LYS 10 H LYS 10 16.774 2.246 3.380
69 HA LYS 10 HA LYS 10 17.716 2.859 5.387
70 1HB LYS 10 1HB LYS 10 19.341 4.000 3.840
71 2HB LYS 10 2HB LYS 10 18.381 5.471 4.014
72 1HG LYS 10 1HG LYS 10 18.678 4.846 6.618
73 2HG LYS 10 2HG LYS 10 20.158 4.125 5.986
74 1HD LYS 10 1HD LYS 10 20.471 6.382 4.741
75 2HD LYS 10 2HD LYS 10 19.280 7.005 5.884
76 1HE LYS 10 1HE LYS 10 21.692 5.461 6.831
77 2HE LYS 10 2HE LYS 10 21.776 7.198 6.538
78 1HZ LYS 10 1HZ LYS 10 19.888 7.478 8.055
79 2HZ LYS 10 2HZ LYS 10 19.906 5.810 8.381
80 3HZ LYS 10 3HZ LYS 10 21.228 6.781 8.828
No H/Q in entry = 80
Start of MODEL 21
1 H1 LEU 1 H1 LEU 1 -2.680 1.823 0.946
2 H2 LEU 1 H2 LEU 1 -3.915 2.876 0.447
3 H3 LEU 1 H3 LEU 1 -3.804 2.403 2.075
4 HA LEU 1 HA LEU 1 -5.464 1.020 1.389
5 1HB LEU 1 1HB LEU 1 -5.429 -0.034 -0.903
6 2HB LEU 1 2HB LEU 1 -5.550 1.724 -0.920
7 HG LEU 1 HG LEU 1 -2.903 1.585 -1.030
8 1HD1 LEU 1 1HD1 LEU 1 -3.871 -1.152 -1.759
9 2HD1 LEU 1 2HD1 LEU 1 -2.521 -0.470 -2.667
10 3HD1 LEU 1 3HD1 LEU 1 -2.395 -0.673 -0.920
11 1HD2 LEU 1 1HD2 LEU 1 -4.516 2.502 -2.748
12 2HD2 LEU 1 2HD2 LEU 1 -3.058 1.782 -3.432
13 3HD2 LEU 1 3HD2 LEU 1 -4.579 0.888 -3.457
14 H GLY 2 H GLY 2 -2.831 0.584 2.648
15 1HA GLY 2 1HA GLY 2 -2.865 -2.326 2.577
16 2HA GLY 2 2HA GLY 2 -1.967 -1.316 3.707
17 H ALA 3 H ALA 3 -1.887 -3.066 0.752
18 HA ALA 3 HA ALA 3 -0.187 -3.628 -0.690
19 1HB ALA 3 1HB ALA 3 1.121 -0.982 -0.112
20 2HB ALA 3 2HB ALA 3 1.090 -1.896 -1.620
21 3HB ALA 3 3HB ALA 3 -0.362 -1.065 -1.064
22 H SER 4 H SER 4 2.448 -3.337 -0.780
23 HA SER 4 HA SER 4 3.338 -4.484 1.782
24 1HB SER 4 1HB SER 4 5.391 -5.083 0.299
25 2HB SER 4 2HB SER 4 3.896 -5.989 0.080
26 HG SER 4 HG SER 4 5.107 -4.071 -1.547
27 H TRP 5 H TRP 5 5.061 -3.694 2.898
28 HA TRP 5 HA TRP 5 5.961 -0.999 2.113
29 1HB TRP 5 1HB TRP 5 4.844 -1.760 4.458
30 2HB TRP 5 2HB TRP 5 6.551 -1.999 4.834
31 HD1 TRP 5 HD1 TRP 5 4.408 0.753 3.130
32 HE1 TRP 5 HE1 TRP 5 5.319 3.046 3.889
33 HE3 TRP 5 HE3 TRP 5 8.266 -0.781 6.063
34 HZ2 TRP 5 HZ2 TRP 5 7.423 4.086 5.541
35 HZ3 TRP 5 HZ3 TRP 5 9.706 0.867 7.234
36 HH2 TRP 5 HH2 TRP 5 9.292 3.297 6.971
37 H HIS 6 H HIS 6 7.975 -0.675 1.526
38 HA HIS 6 HA HIS 6 9.976 -2.787 2.071
39 1HB HIS 6 1HB HIS 6 9.151 -1.511 -0.390
40 2HB HIS 6 2HB HIS 6 10.867 -1.235 -0.109
41 HD1 HIS 6 HD1 HIS 6 12.307 -3.484 0.413
42 HD2 HIS 6 HD2 HIS 6 8.552 -4.069 -1.300
43 HE1 HIS 6 HE1 HIS 6 12.296 -5.846 -0.502
44 H ARG 7 H ARG 7 9.177 0.513 2.502
45 HA ARG 7 HA ARG 7 10.212 2.095 3.830
46 1HB ARG 7 1HB ARG 7 12.819 0.579 3.643
47 2HB ARG 7 2HB ARG 7 12.368 1.825 4.802
48 1HG ARG 7 1HG ARG 7 11.239 0.372 6.121
49 2HG ARG 7 2HG ARG 7 10.553 -0.500 4.756
50 1HD ARG 7 1HD ARG 7 13.372 -0.976 4.771
51 2HD ARG 7 2HD ARG 7 12.769 -1.241 6.404
52 HE ARG 7 HE ARG 7 11.152 -2.501 4.369
53 1HH1 ARG 7 1HH1 ARG 7 13.978 -2.831 6.408
54 2HH1 ARG 7 2HH1 ARG 7 13.944 -4.560 6.368
55 1HH2 ARG 7 1HH2 ARG 7 11.146 -4.757 4.341
56 2HH2 ARG 7 2HH2 ARG 7 12.357 -5.642 5.208
57 HA PRO 8 HA PRO 8 12.016 4.284 0.413
58 1HB PRO 8 1HB PRO 8 12.420 6.689 1.630
59 2HB PRO 8 2HB PRO 8 10.831 6.079 1.147
60 1HG PRO 8 1HG PRO 8 11.989 6.340 3.850
61 2HG PRO 8 2HG PRO 8 10.292 6.291 3.352
62 1HD PRO 8 1HD PRO 8 11.823 4.146 4.466
63 2HD PRO 8 2HD PRO 8 10.164 4.068 3.827
64 H ASP 9 H ASP 9 13.906 2.622 1.604
65 HA ASP 9 HA ASP 9 16.177 2.314 1.800
66 1HB ASP 9 1HB ASP 9 16.116 3.671 -0.350
67 2HB ASP 9 2HB ASP 9 16.482 5.086 0.638
68 H LYS 10 H LYS 10 18.029 2.944 3.055
69 HA LYS 10 HA LYS 10 17.326 4.183 5.522
70 1HB LYS 10 1HB LYS 10 19.236 2.426 4.865
71 2HB LYS 10 2HB LYS 10 20.196 3.904 4.787
72 1HG LYS 10 1HG LYS 10 20.430 3.469 7.034
73 2HG LYS 10 2HG LYS 10 18.917 4.373 7.102
74 1HD LYS 10 1HD LYS 10 18.540 2.381 8.367
75 2HD LYS 10 2HD LYS 10 17.722 2.133 6.823
76 1HE LYS 10 1HE LYS 10 18.886 0.156 6.882
77 2HE LYS 10 2HE LYS 10 20.154 1.162 6.181
78 1HZ LYS 10 1HZ LYS 10 19.800 0.621 9.080
79 2HZ LYS 10 2HZ LYS 10 20.950 -0.122 8.078
80 3HZ LYS 10 3HZ LYS 10 21.041 1.548 8.380
No H/Q in entry = 80
Start of MODEL 22
1 H1 LEU 1 H1 LEU 1 -3.204 -5.432 1.534
2 H2 LEU 1 H2 LEU 1 -4.156 -6.101 2.772
3 H3 LEU 1 H3 LEU 1 -4.164 -6.798 1.225
4 HA LEU 1 HA LEU 1 -6.120 -5.617 1.195
5 1HB LEU 1 1HB LEU 1 -4.598 -3.855 3.048
6 2HB LEU 1 2HB LEU 1 -5.824 -3.072 2.049
7 HG LEU 1 HG LEU 1 -6.466 -5.609 3.538
8 1HD1 LEU 1 1HD1 LEU 1 -5.524 -3.926 5.148
9 2HD1 LEU 1 2HD1 LEU 1 -6.777 -2.797 4.632
10 3HD1 LEU 1 3HD1 LEU 1 -7.222 -4.301 5.439
11 1HD2 LEU 1 1HD2 LEU 1 -8.005 -4.734 1.784
12 2HD2 LEU 1 2HD2 LEU 1 -8.742 -4.710 3.386
13 3HD2 LEU 1 3HD2 LEU 1 -8.126 -3.217 2.676
14 H GLY 2 H GLY 2 -3.240 -3.520 0.941
15 1HA GLY 2 1HA GLY 2 -3.964 -1.939 -1.189
16 2HA GLY 2 2HA GLY 2 -3.377 -3.427 -1.927
17 H ALA 3 H ALA 3 -1.428 -2.910 -2.728
18 HA ALA 3 HA ALA 3 0.790 -2.308 -2.814
19 1HB ALA 3 1HB ALA 3 1.344 -0.346 -1.104
20 2HB ALA 3 2HB ALA 3 0.422 -0.049 -2.578
21 3HB ALA 3 3HB ALA 3 -0.414 -0.237 -1.036
22 H SER 4 H SER 4 2.739 -1.787 -1.170
23 HA SER 4 HA SER 4 2.551 -3.256 1.325
24 1HB SER 4 1HB SER 4 4.311 -4.296 -0.907
25 2HB SER 4 2HB SER 4 4.291 -4.893 0.750
26 HG SER 4 HG SER 4 2.503 -5.283 -1.322
27 H TRP 5 H TRP 5 4.519 -3.174 2.556
28 HA TRP 5 HA TRP 5 5.977 -0.697 2.009
29 1HB TRP 5 1HB TRP 5 4.813 -1.477 4.280
30 2HB TRP 5 2HB TRP 5 6.385 -2.239 4.523
31 HD1 TRP 5 HD1 TRP 5 4.880 1.205 3.703
32 HE1 TRP 5 HE1 TRP 5 6.492 3.019 4.600
33 HE3 TRP 5 HE3 TRP 5 8.680 -1.754 5.351
34 HZ2 TRP 5 HZ2 TRP 5 9.073 3.171 5.855
35 HZ3 TRP 5 HZ3 TRP 5 10.693 -0.770 6.388
36 HH2 TRP 5 HH2 TRP 5 10.901 1.689 6.644
37 H HIS 6 H HIS 6 8.273 -0.662 2.713
38 HA HIS 6 HA HIS 6 9.831 -3.062 2.636
39 1HB HIS 6 1HB HIS 6 9.163 -1.873 0.131
40 2HB HIS 6 2HB HIS 6 10.860 -1.518 0.437
41 HD1 HIS 6 HD1 HIS 6 11.620 -3.237 -1.384
42 HD2 HIS 6 HD2 HIS 6 9.433 -4.925 1.737
43 HE1 HIS 6 HE1 HIS 6 11.910 -5.746 -1.581
44 H ARG 7 H ARG 7 10.168 0.322 1.628
45 HA ARG 7 HA ARG 7 11.323 1.395 3.889
46 1HB ARG 7 1HB ARG 7 13.226 -0.260 2.373
47 2HB ARG 7 2HB ARG 7 13.790 1.387 2.654
48 1HG ARG 7 1HG ARG 7 12.527 0.142 5.010
49 2HG ARG 7 2HG ARG 7 13.998 -0.669 4.472
50 1HD ARG 7 1HD ARG 7 14.772 1.938 4.298
51 2HD ARG 7 2HD ARG 7 13.646 2.024 5.649
52 HE ARG 7 HE ARG 7 15.220 0.923 6.927
53 1HH1 ARG 7 1HH1 ARG 7 15.874 0.303 3.546
54 2HH1 ARG 7 2HH1 ARG 7 17.331 -0.571 3.871
55 1HH2 ARG 7 1HH2 ARG 7 17.124 -0.223 7.309
56 2HH2 ARG 7 2HH2 ARG 7 18.034 -0.867 5.983
57 HA PRO 8 HA PRO 8 11.075 4.795 1.048
58 1HB PRO 8 1HB PRO 8 12.071 6.766 2.643
59 2HB PRO 8 2HB PRO 8 10.479 6.026 2.862
60 1HG PRO 8 1HG PRO 8 12.913 5.725 4.496
61 2HG PRO 8 2HG PRO 8 11.222 5.445 4.935
62 1HD PRO 8 1HD PRO 8 13.195 3.475 4.226
63 2HD PRO 8 2HD PRO 8 11.480 3.207 4.610
64 H ASP 9 H ASP 9 13.346 3.245 0.491
65 HA ASP 9 HA ASP 9 15.393 3.321 -0.560
66 1HB ASP 9 1HB ASP 9 13.988 5.180 -1.776
67 2HB ASP 9 2HB ASP 9 15.091 6.276 -0.943
68 H LYS 10 H LYS 10 16.605 2.890 1.312
69 HA LYS 10 HA LYS 10 17.742 5.231 2.704
70 1HB LYS 10 1HB LYS 10 16.681 3.024 3.818
71 2HB LYS 10 2HB LYS 10 18.347 2.475 3.638
72 1HG LYS 10 1HG LYS 10 17.722 5.174 4.830
73 2HG LYS 10 2HG LYS 10 17.722 3.716 5.825
74 1HD LYS 10 1HD LYS 10 20.056 3.271 4.746
75 2HD LYS 10 2HD LYS 10 20.015 4.989 4.347
76 1HE LYS 10 1HE LYS 10 21.124 4.736 6.491
77 2HE LYS 10 2HE LYS 10 19.546 5.477 6.766
78 1HZ LYS 10 1HZ LYS 10 19.856 2.549 6.878
79 2HZ LYS 10 2HZ LYS 10 20.268 3.503 8.222
80 3HZ LYS 10 3HZ LYS 10 18.682 3.528 7.613
No H/Q in entry = 80
Start of MODEL 23
1 H1 LEU 1 H1 LEU 1 -0.054 -9.187 3.475
2 H2 LEU 1 H2 LEU 1 1.240 -9.294 4.571
3 H3 LEU 1 H3 LEU 1 0.636 -10.697 3.826
4 HA LEU 1 HA LEU 1 -1.263 -10.748 5.101
5 1HB LEU 1 1HB LEU 1 1.217 -9.982 6.519
6 2HB LEU 1 2HB LEU 1 -0.256 -9.769 7.461
7 HG LEU 1 HG LEU 1 0.691 -12.021 7.796
8 1HD1 LEU 1 1HD1 LEU 1 -1.891 -11.447 7.500
9 2HD1 LEU 1 2HD1 LEU 1 -1.729 -12.527 6.115
10 3HD1 LEU 1 3HD1 LEU 1 -1.347 -13.108 7.736
11 1HD2 LEU 1 1HD2 LEU 1 1.518 -11.943 5.251
12 2HD2 LEU 1 2HD2 LEU 1 1.224 -13.472 6.082
13 3HD2 LEU 1 3HD2 LEU 1 0.002 -12.807 4.998
14 H GLY 2 H GLY 2 0.339 -7.616 5.706
15 1HA GLY 2 1HA GLY 2 -1.320 -6.046 6.980
16 2HA GLY 2 2HA GLY 2 -2.279 -6.285 5.522
17 H ALA 3 H ALA 3 -1.857 -5.059 3.768
18 HA ALA 3 HA ALA 3 -0.942 -3.400 2.461
19 1HB ALA 3 1HB ALA 3 0.733 -2.356 4.687
20 2HB ALA 3 2HB ALA 3 -1.015 -2.335 4.918
21 3HB ALA 3 3HB ALA 3 -0.297 -1.489 3.547
22 H SER 4 H SER 4 1.070 -2.652 1.477
23 HA SER 4 HA SER 4 3.268 -4.590 1.892
24 1HB SER 4 1HB SER 4 3.772 -3.749 -0.590
25 2HB SER 4 2HB SER 4 2.673 -5.087 -0.267
26 HG SER 4 HG SER 4 1.787 -3.460 -1.658
27 H TRP 5 H TRP 5 5.093 -3.794 2.604
28 HA TRP 5 HA TRP 5 5.845 -1.047 1.911
29 1HB TRP 5 1HB TRP 5 4.768 -1.587 4.354
30 2HB TRP 5 2HB TRP 5 6.481 -1.851 4.683
31 HD1 TRP 5 HD1 TRP 5 4.313 0.769 2.878
32 HE1 TRP 5 HE1 TRP 5 5.309 3.111 3.361
33 HE3 TRP 5 HE3 TRP 5 8.351 -0.574 5.658
34 HZ2 TRP 5 HZ2 TRP 5 7.555 4.245 4.761
35 HZ3 TRP 5 HZ3 TRP 5 9.899 1.132 6.562
36 HH2 TRP 5 HH2 TRP 5 9.509 3.540 6.115
37 H HIS 6 H HIS 6 8.015 -0.636 1.857
38 HA HIS 6 HA HIS 6 9.820 -2.950 2.207
39 1HB HIS 6 1HB HIS 6 9.463 -1.091 -0.079
40 2HB HIS 6 2HB HIS 6 11.128 -1.450 0.368
41 HD1 HIS 6 HD1 HIS 6 12.044 -3.701 -0.312
42 HD2 HIS 6 HD2 HIS 6 7.897 -3.511 -0.692
43 HE1 HIS 6 HE1 HIS 6 11.332 -5.841 -1.464
44 H ARG 7 H ARG 7 10.036 0.517 1.568
45 HA ARG 7 HA ARG 7 10.652 1.796 3.770
46 1HB ARG 7 1HB ARG 7 12.929 -0.066 3.303
47 2HB ARG 7 2HB ARG 7 13.329 1.593 3.756
48 1HG ARG 7 1HG ARG 7 12.398 1.402 5.849
49 2HG ARG 7 2HG ARG 7 11.177 0.244 5.315
50 1HD ARG 7 1HD ARG 7 12.891 -0.797 6.790
51 2HD ARG 7 2HD ARG 7 12.844 -1.523 5.187
52 HE ARG 7 HE ARG 7 14.761 0.569 5.230
53 1HH1 ARG 7 1HH1 ARG 7 14.236 -2.676 6.434
54 2HH1 ARG 7 2HH1 ARG 7 15.925 -3.050 6.487
55 1HH2 ARG 7 1HH2 ARG 7 16.951 0.040 5.315
56 2HH2 ARG 7 2HH2 ARG 7 17.449 -1.527 5.861
57 HA PRO 8 HA PRO 8 11.864 4.570 0.489
58 1HB PRO 8 1HB PRO 8 12.008 6.863 1.955
59 2HB PRO 8 2HB PRO 8 10.488 6.078 1.498
60 1HG PRO 8 1HG PRO 8 11.772 6.247 4.143
61 2HG PRO 8 2HG PRO 8 10.081 5.927 3.734
62 1HD PRO 8 1HD PRO 8 12.099 4.011 4.478
63 2HD PRO 8 2HD PRO 8 10.412 3.694 4.033
64 H ASP 9 H ASP 9 14.021 3.095 1.250
65 HA ASP 9 HA ASP 9 16.175 4.878 2.097
66 1HB ASP 9 1HB ASP 9 17.589 2.821 1.904
67 2HB ASP 9 2HB ASP 9 16.230 2.640 3.014
68 H LYS 10 H LYS 10 18.215 4.889 0.851
69 HA LYS 10 HA LYS 10 17.648 5.025 -2.049
70 1HB LYS 10 1HB LYS 10 19.641 6.559 -0.362
71 2HB LYS 10 2HB LYS 10 19.561 6.637 -2.123
72 1HG LYS 10 1HG LYS 10 17.648 7.888 -2.117
73 2HG LYS 10 2HG LYS 10 16.990 7.062 -0.705
74 1HD LYS 10 1HD LYS 10 17.503 9.358 -0.089
75 2HD LYS 10 2HD LYS 10 18.649 8.289 0.720
76 1HE LYS 10 1HE LYS 10 19.780 10.252 -0.294
77 2HE LYS 10 2HE LYS 10 20.325 8.738 -1.015
78 1HZ LYS 10 1HZ LYS 10 18.103 10.296 -2.182
79 2HZ LYS 10 2HZ LYS 10 19.723 10.626 -2.579
80 3HZ LYS 10 3HZ LYS 10 19.054 9.101 -2.918
No H/Q in entry = 80
Start of MODEL 24
1 H1 LEU 1 H1 LEU 1 -4.197 -3.163 -6.574
2 H2 LEU 1 H2 LEU 1 -3.665 -1.676 -5.947
3 H3 LEU 1 H3 LEU 1 -3.928 -1.852 -7.616
4 HA LEU 1 HA LEU 1 -2.068 -3.219 -7.902
5 1HB LEU 1 1HB LEU 1 -1.810 -0.655 -7.108
6 2HB LEU 1 2HB LEU 1 -0.912 -1.443 -5.811
7 HG LEU 1 HG LEU 1 -0.353 -2.353 -8.595
8 1HD1 LEU 1 1HD1 LEU 1 -0.452 0.317 -8.290
9 2HD1 LEU 1 2HD1 LEU 1 1.161 0.029 -7.640
10 3HD1 LEU 1 3HD1 LEU 1 0.772 -0.471 -9.286
11 1HD2 LEU 1 1HD2 LEU 1 0.695 -3.202 -6.400
12 2HD2 LEU 1 2HD2 LEU 1 1.811 -2.767 -7.696
13 3HD2 LEU 1 3HD2 LEU 1 1.549 -1.659 -6.349
14 H GLY 2 H GLY 2 -2.687 -2.618 -4.454
15 1HA GLY 2 1HA GLY 2 -2.280 -5.331 -3.709
16 2HA GLY 2 2HA GLY 2 -2.407 -3.965 -2.602
17 H ALA 3 H ALA 3 -0.301 -2.412 -3.192
18 HA ALA 3 HA ALA 3 2.136 -3.973 -3.418
19 1HB ALA 3 1HB ALA 3 3.252 -1.761 -3.043
20 2HB ALA 3 2HB ALA 3 2.142 -1.770 -4.413
21 3HB ALA 3 3HB ALA 3 1.654 -1.033 -2.886
22 H SER 4 H SER 4 3.906 -3.116 -1.732
23 HA SER 4 HA SER 4 2.822 -3.152 0.998
24 1HB SER 4 1HB SER 4 3.204 -5.505 0.576
25 2HB SER 4 2HB SER 4 4.803 -5.170 -0.085
26 HG SER 4 HG SER 4 5.097 -5.758 2.022
27 H TRP 5 H TRP 5 4.470 -2.716 2.608
28 HA TRP 5 HA TRP 5 6.263 -0.640 1.630
29 1HB TRP 5 1HB TRP 5 4.649 -0.615 3.738
30 2HB TRP 5 2HB TRP 5 6.056 -1.334 4.520
31 HD1 TRP 5 HD1 TRP 5 5.133 1.739 2.388
32 HE1 TRP 5 HE1 TRP 5 6.737 3.667 3.027
33 HE3 TRP 5 HE3 TRP 5 8.175 -0.710 5.654
34 HZ2 TRP 5 HZ2 TRP 5 9.022 4.092 4.716
35 HZ3 TRP 5 HZ3 TRP 5 10.044 0.460 6.767
36 HH2 TRP 5 HH2 TRP 5 10.477 2.859 6.304
37 H HIS 6 H HIS 6 8.403 -0.739 1.606
38 HA HIS 6 HA HIS 6 9.729 -3.089 2.809
39 1HB HIS 6 1HB HIS 6 9.906 -1.944 0.072
40 2HB HIS 6 2HB HIS 6 11.417 -2.467 0.808
41 HD1 HIS 6 HD1 HIS 6 10.261 -4.024 -1.591
42 HD2 HIS 6 HD2 HIS 6 9.496 -5.021 2.385
43 HE1 HIS 6 HE1 HIS 6 9.603 -6.469 -1.578
44 H ARG 7 H ARG 7 10.121 0.235 1.665
45 HA ARG 7 HA ARG 7 11.310 1.289 3.938
46 1HB ARG 7 1HB ARG 7 13.186 -0.270 2.317
47 2HB ARG 7 2HB ARG 7 13.704 1.403 2.518
48 1HG ARG 7 1HG ARG 7 13.914 1.210 4.809
49 2HG ARG 7 2HG ARG 7 12.680 -0.045 4.922
50 1HD ARG 7 1HD ARG 7 14.609 -1.294 5.273
51 2HD ARG 7 2HD ARG 7 14.407 -1.462 3.532
52 HE ARG 7 HE ARG 7 16.348 -0.223 3.240
53 1HH1 ARG 7 1HH1 ARG 7 15.182 0.183 6.515
54 2HH1 ARG 7 2HH1 ARG 7 16.586 1.052 7.029
55 1HH2 ARG 7 1HH2 ARG 7 18.163 0.914 3.951
56 2HH2 ARG 7 2HH2 ARG 7 18.261 1.462 5.591
57 HA PRO 8 HA PRO 8 10.855 4.841 1.353
58 1HB PRO 8 1HB PRO 8 12.339 6.679 2.717
59 2HB PRO 8 2HB PRO 8 10.773 6.064 3.267
60 1HG PRO 8 1HG PRO 8 13.483 5.475 4.295
61 2HG PRO 8 2HG PRO 8 11.922 5.400 5.125
62 1HD PRO 8 1HD PRO 8 13.395 3.201 4.072
63 2HD PRO 8 2HD PRO 8 11.738 3.164 4.714
64 H ASP 9 H ASP 9 12.582 3.256 0.067
65 HA ASP 9 HA ASP 9 14.757 5.070 -0.789
66 1HB ASP 9 1HB ASP 9 16.055 3.017 -1.386
67 2HB ASP 9 2HB ASP 9 15.781 3.194 0.348
68 H LYS 10 H LYS 10 15.157 5.204 -2.987
69 HA LYS 10 HA LYS 10 14.642 5.207 -5.228
70 1HB LYS 10 1HB LYS 10 14.970 2.663 -4.738
71 2HB LYS 10 2HB LYS 10 13.215 2.586 -4.895
72 1HG LYS 10 1HG LYS 10 13.647 3.977 -7.093
73 2HG LYS 10 2HG LYS 10 15.271 3.301 -6.963
74 1HD LYS 10 1HD LYS 10 13.151 1.305 -6.536
75 2HD LYS 10 2HD LYS 10 13.100 2.040 -8.137
76 1HE LYS 10 1HE LYS 10 15.519 1.522 -8.423
77 2HE LYS 10 2HE LYS 10 15.508 0.714 -6.855
78 1HZ LYS 10 1HZ LYS 10 13.711 -0.729 -7.742
79 2HZ LYS 10 2HZ LYS 10 13.957 -0.032 -9.272
80 3HZ LYS 10 3HZ LYS 10 15.199 -0.924 -8.532
No H/Q in entry = 80
Start of MODEL 25
1 H1 LEU 1 H1 LEU 1 -3.166 2.051 -2.307
2 H2 LEU 1 H2 LEU 1 -3.627 3.675 -2.115
3 H3 LEU 1 H3 LEU 1 -4.649 2.595 -2.932
4 HA LEU 1 HA LEU 1 -3.269 2.472 -4.791
5 1HB LEU 1 1HB LEU 1 -3.726 5.169 -3.623
6 2HB LEU 1 2HB LEU 1 -2.604 5.085 -4.981
7 HG LEU 1 HG LEU 1 -5.154 3.567 -5.244
8 1HD1 LEU 1 1HD1 LEU 1 -4.932 6.574 -5.173
9 2HD1 LEU 1 2HD1 LEU 1 -6.155 5.776 -6.161
10 3HD1 LEU 1 3HD1 LEU 1 -6.143 5.544 -4.412
11 1HD2 LEU 1 1HD2 LEU 1 -3.153 3.869 -6.919
12 2HD2 LEU 1 2HD2 LEU 1 -4.806 3.953 -7.528
13 3HD2 LEU 1 3HD2 LEU 1 -3.897 5.436 -7.240
14 H GLY 2 H GLY 2 -1.399 1.292 -4.540
15 1HA GLY 2 1HA GLY 2 0.898 2.371 -3.142
16 2HA GLY 2 2HA GLY 2 1.061 2.368 -4.895
17 H ALA 3 H ALA 3 1.535 0.609 -2.098
18 HA ALA 3 HA ALA 3 1.034 -2.050 -2.887
19 1HB ALA 3 1HB ALA 3 3.040 -0.999 -4.441
20 2HB ALA 3 2HB ALA 3 3.953 -1.739 -3.125
21 3HB ALA 3 3HB ALA 3 2.839 -2.714 -4.084
22 H SER 4 H SER 4 3.222 -3.358 -1.770
23 HA SER 4 HA SER 4 2.796 -2.848 1.022
24 1HB SER 4 1HB SER 4 4.279 -4.906 -0.571
25 2HB SER 4 2HB SER 4 4.687 -4.690 1.128
26 HG SER 4 HG SER 4 2.121 -5.226 0.028
27 H TRP 5 H TRP 5 4.462 -2.451 2.519
28 HA TRP 5 HA TRP 5 6.418 -0.567 1.453
29 1HB TRP 5 1HB TRP 5 4.744 -0.205 3.451
30 2HB TRP 5 2HB TRP 5 6.018 -1.010 4.370
31 HD1 TRP 5 HD1 TRP 5 5.558 1.939 1.954
32 HE1 TRP 5 HE1 TRP 5 7.337 3.735 2.520
33 HE3 TRP 5 HE3 TRP 5 8.138 -0.520 5.582
34 HZ2 TRP 5 HZ2 TRP 5 9.576 4.057 4.300
35 HZ3 TRP 5 HZ3 TRP 5 10.072 0.531 6.700
36 HH2 TRP 5 HH2 TRP 5 10.800 2.816 6.066
37 H HIS 6 H HIS 6 8.541 -0.739 1.667
38 HA HIS 6 HA HIS 6 9.669 -3.062 3.092
39 1HB HIS 6 1HB HIS 6 9.922 -2.318 0.238
40 2HB HIS 6 2HB HIS 6 11.433 -2.724 1.045
41 HD1 HIS 6 HD1 HIS 6 11.150 -5.065 2.600
42 HD2 HIS 6 HD2 HIS 6 8.649 -4.570 -0.697
43 HE1 HIS 6 HE1 HIS 6 10.265 -7.366 2.020
44 H ARG 7 H ARG 7 10.260 0.094 1.613
45 HA ARG 7 HA ARG 7 11.665 1.100 3.868
46 1HB ARG 7 1HB ARG 7 13.227 -0.320 1.867
47 2HB ARG 7 2HB ARG 7 13.723 1.369 1.970
48 1HG ARG 7 1HG ARG 7 14.203 1.201 4.285
49 2HG ARG 7 2HG ARG 7 13.338 -0.330 4.433
50 1HD ARG 7 1HD ARG 7 15.522 -1.100 4.335
51 2HD ARG 7 2HD ARG 7 15.093 -1.133 2.628
52 HE ARG 7 HE ARG 7 16.718 0.469 2.288
53 1HH1 ARG 7 1HH1 ARG 7 15.656 0.630 5.620
54 2HH1 ARG 7 2HH1 ARG 7 16.794 1.864 6.041
55 1HH2 ARG 7 1HH2 ARG 7 18.182 2.079 2.879
56 2HH2 ARG 7 2HH2 ARG 7 18.211 2.680 4.503
57 HA PRO 8 HA PRO 8 10.634 4.807 1.699
58 1HB PRO 8 1HB PRO 8 12.362 6.593 2.823
59 2HB PRO 8 2HB PRO 8 10.960 5.907 3.659
60 1HG PRO 8 1HG PRO 8 13.837 5.313 4.026
61 2HG PRO 8 2HG PRO 8 12.499 5.162 5.174
62 1HD PRO 8 1HD PRO 8 13.712 3.052 3.704
63 2HD PRO 8 2HD PRO 8 12.222 2.955 4.670
64 H ASP 9 H ASP 9 12.040 3.360 -0.042
65 HA ASP 9 HA ASP 9 14.441 4.668 -0.964
66 1HB ASP 9 1HB ASP 9 13.954 2.217 -1.292
67 2HB ASP 9 2HB ASP 9 12.721 2.684 -2.464
68 H LYS 10 H LYS 10 14.685 5.806 -2.929
69 HA LYS 10 HA LYS 10 12.190 7.081 -3.891
70 1HB LYS 10 1HB LYS 10 14.990 8.214 -3.692
71 2HB LYS 10 2HB LYS 10 13.647 9.021 -4.503
72 1HG LYS 10 1HG LYS 10 12.510 9.428 -2.521
73 2HG LYS 10 2HG LYS 10 13.259 8.064 -1.691
74 1HD LYS 10 1HD LYS 10 15.176 9.245 -1.179
75 2HD LYS 10 2HD LYS 10 15.038 10.286 -2.597
76 1HE LYS 10 1HE LYS 10 14.492 11.724 -0.809
77 2HE LYS 10 2HE LYS 10 12.919 11.230 -1.433
78 1HZ LYS 10 1HZ LYS 10 12.999 9.403 0.262
79 2HZ LYS 10 2HZ LYS 10 14.335 10.193 0.951
80 3HZ LYS 10 3HZ LYS 10 12.830 10.972 0.891
No H/Q in entry = 80
Start of MODEL 26
1 H1 LEU 1 H1 LEU 1 -2.036 3.688 -1.961
2 H2 LEU 1 H2 LEU 1 -3.604 3.253 -2.437
3 H3 LEU 1 H3 LEU 1 -2.646 2.153 -1.567
4 HA LEU 1 HA LEU 1 -2.610 1.443 -3.808
5 1HB LEU 1 1HB LEU 1 -1.865 3.016 -5.598
6 2HB LEU 1 2HB LEU 1 -3.378 3.520 -4.846
7 HG LEU 1 HG LEU 1 -0.903 4.554 -3.573
8 1HD1 LEU 1 1HD1 LEU 1 -1.725 5.207 -6.394
9 2HD1 LEU 1 2HD1 LEU 1 -0.982 6.444 -5.379
10 3HD1 LEU 1 3HD1 LEU 1 -0.105 4.956 -5.742
11 1HD2 LEU 1 1HD2 LEU 1 -3.548 5.050 -3.290
12 2HD2 LEU 1 2HD2 LEU 1 -2.309 6.255 -2.935
13 3HD2 LEU 1 3HD2 LEU 1 -3.148 6.283 -4.487
14 H GLY 2 H GLY 2 -0.967 1.065 -1.716
15 1HA GLY 2 1HA GLY 2 1.266 0.941 -0.995
16 2HA GLY 2 2HA GLY 2 1.757 1.832 -2.432
17 H ALA 3 H ALA 3 3.125 -0.408 -1.558
18 HA ALA 3 HA ALA 3 2.282 -2.670 -3.214
19 1HB ALA 3 1HB ALA 3 4.631 -0.904 -3.782
20 2HB ALA 3 2HB ALA 3 3.522 -1.688 -4.909
21 3HB ALA 3 3HB ALA 3 4.769 -2.634 -4.094
22 H SER 4 H SER 4 2.322 -2.594 -0.503
23 HA SER 4 HA SER 4 3.111 -3.696 1.345
24 1HB SER 4 1HB SER 4 4.542 -5.249 -0.818
25 2HB SER 4 2HB SER 4 4.691 -5.647 0.890
26 HG SER 4 HG SER 4 2.970 -6.800 0.344
27 H TRP 5 H TRP 5 4.099 -2.092 2.338
28 HA TRP 5 HA TRP 5 6.268 -0.613 1.839
29 1HB TRP 5 1HB TRP 5 4.725 -0.991 4.044
30 2HB TRP 5 2HB TRP 5 6.271 -1.619 4.616
31 HD1 TRP 5 HD1 TRP 5 4.873 1.490 2.832
32 HE1 TRP 5 HE1 TRP 5 6.299 3.534 3.550
33 HE3 TRP 5 HE3 TRP 5 8.346 -0.852 5.721
34 HZ2 TRP 5 HZ2 TRP 5 8.632 4.073 5.153
35 HZ3 TRP 5 HZ3 TRP 5 10.149 0.424 6.830
36 HH2 TRP 5 HH2 TRP 5 10.298 2.883 6.553
37 H HIS 6 H HIS 6 8.381 -0.670 1.842
38 HA HIS 6 HA HIS 6 9.794 -3.111 2.699
39 1HB HIS 6 1HB HIS 6 9.685 -1.921 0.012
40 2HB HIS 6 2HB HIS 6 11.329 -2.149 0.605
41 HD1 HIS 6 HD1 HIS 6 11.490 -4.081 -1.260
42 HD2 HIS 6 HD2 HIS 6 8.855 -4.831 1.882
43 HE1 HIS 6 HE1 HIS 6 10.992 -6.565 -1.319
44 H ARG 7 H ARG 7 10.084 0.270 1.694
45 HA ARG 7 HA ARG 7 11.153 1.389 3.927
46 1HB ARG 7 1HB ARG 7 13.187 -0.257 2.589
47 2HB ARG 7 2HB ARG 7 13.690 1.419 2.810
48 1HG ARG 7 1HG ARG 7 13.553 1.302 5.128
49 2HG ARG 7 2HG ARG 7 12.381 -0.014 5.096
50 1HD ARG 7 1HD ARG 7 14.112 -1.402 5.499
51 2HD ARG 7 2HD ARG 7 14.622 -1.100 3.842
52 HE ARG 7 HE ARG 7 15.566 0.936 5.627
53 1HH1 ARG 7 1HH1 ARG 7 16.156 -2.335 4.528
54 2HH1 ARG 7 2HH1 ARG 7 17.843 -2.280 4.908
55 1HH2 ARG 7 1HH2 ARG 7 17.772 0.966 6.108
56 2HH2 ARG 7 2HH2 ARG 7 18.752 -0.428 5.794
57 HA PRO 8 HA PRO 8 10.963 4.765 1.083
58 1HB PRO 8 1HB PRO 8 12.084 6.735 2.602
59 2HB PRO 8 2HB PRO 8 10.470 6.061 2.884
60 1HG PRO 8 1HG PRO 8 12.959 5.668 4.429
61 2HG PRO 8 2HG PRO 8 11.274 5.527 4.952
62 1HD PRO 8 1HD PRO 8 13.043 3.390 4.290
63 2HD PRO 8 2HD PRO 8 11.305 3.269 4.632
64 H ASP 9 H ASP 9 12.967 3.222 0.226
65 HA ASP 9 HA ASP 9 14.911 5.144 -0.759
66 1HB ASP 9 1HB ASP 9 15.862 4.180 1.406
67 2HB ASP 9 2HB ASP 9 15.949 2.634 0.560
68 H LYS 10 H LYS 10 13.664 4.605 -2.665
69 HA LYS 10 HA LYS 10 13.390 3.539 -4.683
70 1HB LYS 10 1HB LYS 10 16.025 2.457 -3.746
71 2HB LYS 10 2HB LYS 10 15.264 1.772 -5.182
72 1HG LYS 10 1HG LYS 10 15.222 3.911 -6.280
73 2HG LYS 10 2HG LYS 10 15.710 4.742 -4.803
74 1HD LYS 10 1HD LYS 10 17.871 3.535 -4.846
75 2HD LYS 10 2HD LYS 10 17.385 2.737 -6.342
76 1HE LYS 10 1HE LYS 10 16.971 5.226 -7.152
77 2HE LYS 10 2HE LYS 10 18.133 5.599 -5.880
78 1HZ LYS 10 1HZ LYS 10 19.664 4.003 -6.872
79 2HZ LYS 10 2HZ LYS 10 18.548 3.687 -8.113
80 3HZ LYS 10 3HZ LYS 10 19.250 5.225 -7.978
No H/Q in entry = 80
Start of MODEL 27
1 H1 LEU 1 H1 LEU 1 6.741 -7.251 -4.125
2 H2 LEU 1 H2 LEU 1 6.333 -7.026 -2.490
3 H3 LEU 1 H3 LEU 1 7.156 -8.429 -2.972
4 HA LEU 1 HA LEU 1 5.311 -9.365 -3.959
5 1HB LEU 1 1HB LEU 1 5.111 -9.123 -1.455
6 2HB LEU 1 2HB LEU 1 4.132 -7.681 -1.729
7 HG LEU 1 HG LEU 1 3.313 -10.097 -3.248
8 1HD1 LEU 1 1HD1 LEU 1 3.180 -9.894 -0.236
9 2HD1 LEU 1 2HD1 LEU 1 2.025 -10.860 -1.155
10 3HD1 LEU 1 3HD1 LEU 1 3.745 -11.248 -1.215
11 1HD2 LEU 1 1HD2 LEU 1 2.223 -7.691 -2.951
12 2HD2 LEU 1 2HD2 LEU 1 1.208 -9.128 -3.075
13 3HD2 LEU 1 3HD2 LEU 1 1.549 -8.423 -1.494
14 H GLY 2 H GLY 2 4.542 -5.974 -3.170
15 1HA GLY 2 1HA GLY 2 2.287 -5.746 -4.854
16 2HA GLY 2 2HA GLY 2 3.717 -5.240 -5.750
17 H ALA 3 H ALA 3 1.505 -4.485 -3.189
18 HA ALA 3 HA ALA 3 2.669 -1.779 -3.024
19 1HB ALA 3 1HB ALA 3 -0.111 -2.834 -2.516
20 2HB ALA 3 2HB ALA 3 0.401 -1.638 -3.707
21 3HB ALA 3 3HB ALA 3 0.397 -1.229 -1.991
22 H SER 4 H SER 4 3.904 -3.852 -1.581
23 HA SER 4 HA SER 4 3.069 -3.317 1.196
24 1HB SER 4 1HB SER 4 3.349 -5.741 0.295
25 2HB SER 4 2HB SER 4 5.076 -5.414 0.388
26 HG SER 4 HG SER 4 4.287 -6.319 2.326
27 H TRP 5 H TRP 5 4.246 -2.139 2.448
28 HA TRP 5 HA TRP 5 6.393 -0.625 1.473
29 1HB TRP 5 1HB TRP 5 4.741 -0.282 3.517
30 2HB TRP 5 2HB TRP 5 6.084 -1.005 4.407
31 HD1 TRP 5 HD1 TRP 5 5.493 1.787 1.828
32 HE1 TRP 5 HE1 TRP 5 7.193 3.688 2.297
33 HE3 TRP 5 HE3 TRP 5 8.108 -0.319 5.648
34 HZ2 TRP 5 HZ2 TRP 5 9.393 4.213 4.083
35 HZ3 TRP 5 HZ3 TRP 5 9.985 0.880 6.721
36 HH2 TRP 5 HH2 TRP 5 10.631 3.145 5.946
37 H HIS 6 H HIS 6 8.491 -0.817 1.525
38 HA HIS 6 HA HIS 6 9.709 -3.095 2.959
39 1HB HIS 6 1HB HIS 6 9.999 -2.178 0.147
40 2HB HIS 6 2HB HIS 6 11.477 -2.668 0.970
41 HD1 HIS 6 HD1 HIS 6 11.046 -5.088 2.404
42 HD2 HIS 6 HD2 HIS 6 8.766 -4.350 -1.008
43 HE1 HIS 6 HE1 HIS 6 10.142 -7.329 1.648
44 H ARG 7 H ARG 7 10.169 0.158 1.646
45 HA ARG 7 HA ARG 7 11.447 1.178 3.930
46 1HB ARG 7 1HB ARG 7 13.182 -0.243 2.059
47 2HB ARG 7 2HB ARG 7 13.680 1.433 2.285
48 1HG ARG 7 1HG ARG 7 14.197 1.131 4.488
49 2HG ARG 7 2HG ARG 7 12.911 -0.050 4.738
50 1HD ARG 7 1HD ARG 7 14.930 -1.036 2.878
51 2HD ARG 7 2HD ARG 7 15.628 -0.612 4.438
52 HE ARG 7 HE ARG 7 13.825 -2.799 3.893
53 1HH1 ARG 7 1HH1 ARG 7 15.006 -0.590 6.338
54 2HH1 ARG 7 2HH1 ARG 7 14.606 -1.646 7.648
55 1HH2 ARG 7 1HH2 ARG 7 13.323 -4.147 5.630
56 2HH2 ARG 7 2HH2 ARG 7 13.662 -3.645 7.253
57 HA PRO 8 HA PRO 8 10.744 4.895 1.665
58 1HB PRO 8 1HB PRO 8 12.574 6.600 2.759
59 2HB PRO 8 2HB PRO 8 11.126 6.024 3.601
60 1HG PRO 8 1HG PRO 8 13.959 5.253 3.997
61 2HG PRO 8 2HG PRO 8 12.613 5.231 5.146
62 1HD PRO 8 1HD PRO 8 13.675 2.991 3.761
63 2HD PRO 8 2HD PRO 8 12.168 3.038 4.701
64 H ASP 9 H ASP 9 12.095 3.297 -0.005
65 HA ASP 9 HA ASP 9 13.592 3.114 -1.742
66 1HB ASP 9 1HB ASP 9 13.583 5.013 -3.249
67 2HB ASP 9 2HB ASP 9 11.982 4.821 -2.546
68 H LYS 10 H LYS 10 15.480 4.672 -2.884
69 HA LYS 10 HA LYS 10 17.401 5.216 -0.703
70 1HB LYS 10 1HB LYS 10 17.591 3.093 -2.428
71 2HB LYS 10 2HB LYS 10 18.543 4.314 -3.270
72 1HG LYS 10 1HG LYS 10 20.152 4.391 -1.630
73 2HG LYS 10 2HG LYS 10 19.004 4.036 -0.339
74 1HD LYS 10 1HD LYS 10 19.785 1.973 -2.406
75 2HD LYS 10 2HD LYS 10 20.683 2.183 -0.902
76 1HE LYS 10 1HE LYS 10 18.773 1.624 0.425
77 2HE LYS 10 2HE LYS 10 17.690 1.744 -0.962
78 1HZ LYS 10 1HZ LYS 10 19.924 -0.178 -0.965
79 2HZ LYS 10 2HZ LYS 10 18.457 -0.564 -0.199
80 3HZ LYS 10 3HZ LYS 10 18.486 -0.214 -1.862
No H/Q in entry = 80
Start of MODEL 28
1 H1 LEU 1 H1 LEU 1 2.412 -5.317 -8.819
2 H2 LEU 1 H2 LEU 1 1.223 -6.300 -9.524
3 H3 LEU 1 H3 LEU 1 1.954 -5.067 -10.436
4 HA LEU 1 HA LEU 1 0.924 -3.373 -9.161
5 1HB LEU 1 1HB LEU 1 -0.421 -5.000 -10.849
6 2HB LEU 1 2HB LEU 1 -1.371 -5.252 -9.383
7 HG LEU 1 HG LEU 1 -1.222 -2.604 -9.238
8 1HD1 LEU 1 1HD1 LEU 1 -0.502 -3.300 -12.059
9 2HD1 LEU 1 2HD1 LEU 1 -1.554 -1.911 -11.786
10 3HD1 LEU 1 3HD1 LEU 1 0.052 -1.956 -11.060
11 1HD2 LEU 1 1HD2 LEU 1 -3.208 -4.292 -9.701
12 2HD2 LEU 1 2HD2 LEU 1 -3.424 -2.568 -9.997
13 3HD2 LEU 1 3HD2 LEU 1 -3.087 -3.657 -11.342
14 H GLY 2 H GLY 2 -0.481 -2.777 -7.391
15 1HA GLY 2 1HA GLY 2 -0.454 -4.738 -5.167
16 2HA GLY 2 2HA GLY 2 -1.729 -3.541 -5.393
17 H ALA 3 H ALA 3 -0.277 -3.781 -3.004
18 HA ALA 3 HA ALA 3 1.660 -1.573 -3.032
19 1HB ALA 3 1HB ALA 3 0.464 -0.633 -0.973
20 2HB ALA 3 2HB ALA 3 -0.923 -1.599 -1.476
21 3HB ALA 3 3HB ALA 3 -0.297 -0.335 -2.536
22 H SER 4 H SER 4 2.998 -1.486 -1.198
23 HA SER 4 HA SER 4 2.816 -3.111 1.075
24 1HB SER 4 1HB SER 4 3.304 -4.756 -1.030
25 2HB SER 4 2HB SER 4 4.953 -4.327 -0.582
26 HG SER 4 HG SER 4 4.452 -4.978 1.548
27 H TRP 5 H TRP 5 4.449 -2.729 2.496
28 HA TRP 5 HA TRP 5 6.261 -0.579 1.699
29 1HB TRP 5 1HB TRP 5 4.721 -0.744 3.882
30 2HB TRP 5 2HB TRP 5 6.167 -1.534 4.514
31 HD1 TRP 5 HD1 TRP 5 5.156 1.713 2.702
32 HE1 TRP 5 HE1 TRP 5 6.810 3.572 3.410
33 HE3 TRP 5 HE3 TRP 5 8.339 -1.012 5.599
34 HZ2 TRP 5 HZ2 TRP 5 9.187 3.846 5.004
35 HZ3 TRP 5 HZ3 TRP 5 10.277 0.055 6.698
36 HH2 TRP 5 HH2 TRP 5 10.709 2.481 6.407
37 H HIS 6 H HIS 6 8.435 -0.597 2.091
38 HA HIS 6 HA HIS 6 9.737 -3.072 2.940
39 1HB HIS 6 1HB HIS 6 9.530 -2.257 0.172
40 2HB HIS 6 2HB HIS 6 11.216 -2.210 0.680
41 HD1 HIS 6 HD1 HIS 6 12.408 -4.410 0.739
42 HD2 HIS 6 HD2 HIS 6 8.268 -4.898 0.812
43 HE1 HIS 6 HE1 HIS 6 11.978 -6.902 0.608
44 H ARG 7 H ARG 7 10.180 0.201 1.661
45 HA ARG 7 HA ARG 7 11.526 1.220 3.891
46 1HB ARG 7 1HB ARG 7 13.222 -0.309 2.071
47 2HB ARG 7 2HB ARG 7 13.762 1.359 2.224
48 1HG ARG 7 1HG ARG 7 14.175 1.174 4.491
49 2HG ARG 7 2HG ARG 7 13.014 -0.137 4.701
50 1HD ARG 7 1HD ARG 7 14.792 -1.284 2.968
51 2HD ARG 7 2HD ARG 7 15.858 -0.245 3.910
52 HE ARG 7 HE ARG 7 14.161 -1.641 5.672
53 1HH1 ARG 7 1HH1 ARG 7 16.813 -2.230 3.468
54 2HH1 ARG 7 2HH1 ARG 7 17.393 -3.601 4.349
55 1HH2 ARG 7 1HH2 ARG 7 14.950 -3.436 6.795
56 2HH2 ARG 7 2HH2 ARG 7 16.348 -4.279 6.217
57 HA PRO 8 HA PRO 8 10.772 4.823 1.444
58 1HB PRO 8 1HB PRO 8 12.271 6.664 2.791
59 2HB PRO 8 2HB PRO 8 10.754 5.982 3.399
60 1HG PRO 8 1HG PRO 8 13.529 5.455 4.275
61 2HG PRO 8 2HG PRO 8 12.012 5.282 5.171
62 1HD PRO 8 1HD PRO 8 13.525 3.194 3.950
63 2HD PRO 8 2HD PRO 8 11.913 3.055 4.689
64 H ASP 9 H ASP 9 12.445 3.358 -0.005
65 HA ASP 9 HA ASP 9 14.602 5.209 -0.838
66 1HB ASP 9 1HB ASP 9 14.534 2.197 -1.159
67 2HB ASP 9 2HB ASP 9 15.841 3.271 -1.660
68 H LYS 10 H LYS 10 13.070 6.287 -2.201
69 HA LYS 10 HA LYS 10 11.670 4.882 -4.276
70 1HB LYS 10 1HB LYS 10 11.059 7.164 -3.281
71 2HB LYS 10 2HB LYS 10 12.340 7.823 -4.298
72 1HG LYS 10 1HG LYS 10 11.206 7.373 -6.262
73 2HG LYS 10 2HG LYS 10 10.337 6.003 -5.569
74 1HD LYS 10 1HD LYS 10 8.703 7.720 -5.825
75 2HD LYS 10 2HD LYS 10 9.109 7.713 -4.109
76 1HE LYS 10 1HE LYS 10 10.827 9.522 -4.643
77 2HE LYS 10 2HE LYS 10 10.069 9.643 -6.231
78 1HZ LYS 10 1HZ LYS 10 7.942 10.051 -5.102
79 2HZ LYS 10 2HZ LYS 10 8.745 10.049 -3.604
80 3HZ LYS 10 3HZ LYS 10 9.098 11.246 -4.754
No H/Q in entry = 80
Start of MODEL 29
1 H1 LEU 1 H1 LEU 1 -4.090 -3.613 -3.819
2 H2 LEU 1 H2 LEU 1 -3.644 -2.412 -4.931
3 H3 LEU 1 H3 LEU 1 -2.808 -3.891 -4.897
4 HA LEU 1 HA LEU 1 -1.690 -3.397 -2.960
5 1HB LEU 1 1HB LEU 1 -2.065 -1.040 -4.766
6 2HB LEU 1 2HB LEU 1 -1.176 -0.803 -3.260
7 HG LEU 1 HG LEU 1 0.138 -2.935 -3.961
8 1HD1 LEU 1 1HD1 LEU 1 -1.465 -2.280 -6.386
9 2HD1 LEU 1 2HD1 LEU 1 0.221 -2.731 -6.642
10 3HD1 LEU 1 3HD1 LEU 1 -0.873 -3.841 -5.817
11 1HD2 LEU 1 1HD2 LEU 1 0.391 -0.260 -5.362
12 2HD2 LEU 1 2HD2 LEU 1 1.216 -0.779 -3.892
13 3HD2 LEU 1 3HD2 LEU 1 1.628 -1.515 -5.441
14 H GLY 2 H GLY 2 -2.643 -3.570 -1.004
15 1HA GLY 2 1HA GLY 2 -4.310 -3.068 0.636
16 2HA GLY 2 2HA GLY 2 -4.560 -1.505 -0.138
17 H ALA 3 H ALA 3 -1.434 -2.927 0.634
18 HA ALA 3 HA ALA 3 -0.421 -0.602 1.859
19 1HB ALA 3 1HB ALA 3 -0.374 -1.209 4.194
20 2HB ALA 3 2HB ALA 3 -2.052 -1.263 3.654
21 3HB ALA 3 3HB ALA 3 -1.142 -2.760 3.855
22 H SER 4 H SER 4 1.338 -1.141 0.565
23 HA SER 4 HA SER 4 2.863 -3.525 1.435
24 1HB SER 4 1HB SER 4 3.430 -2.205 -1.179
25 2HB SER 4 2HB SER 4 3.600 -3.896 -0.716
26 HG SER 4 HG SER 4 1.221 -2.447 -1.266
27 H TRP 5 H TRP 5 4.797 -3.214 2.288
28 HA TRP 5 HA TRP 5 6.083 -0.591 1.913
29 1HB TRP 5 1HB TRP 5 4.932 -1.317 4.260
30 2HB TRP 5 2HB TRP 5 6.558 -1.960 4.492
31 HD1 TRP 5 HD1 TRP 5 4.955 1.300 3.206
32 HE1 TRP 5 HE1 TRP 5 6.409 3.286 4.014
33 HE3 TRP 5 HE3 TRP 5 8.639 -1.254 5.610
34 HZ2 TRP 5 HZ2 TRP 5 8.840 3.709 5.491
35 HZ3 TRP 5 HZ3 TRP 5 10.508 -0.057 6.706
36 HH2 TRP 5 HH2 TRP 5 10.614 2.420 6.651
37 H HIS 6 H HIS 6 8.379 -0.680 2.765
38 HA HIS 6 HA HIS 6 9.842 -3.105 2.713
39 1HB HIS 6 1HB HIS 6 9.259 -2.788 0.247
40 2HB HIS 6 2HB HIS 6 10.264 -1.339 0.295
41 HD1 HIS 6 HD1 HIS 6 11.282 -3.532 -1.501
42 HD2 HIS 6 HD2 HIS 6 12.213 -3.368 2.555
43 HE1 HIS 6 HE1 HIS 6 13.405 -4.884 -1.203
44 H ARG 7 H ARG 7 10.124 0.283 1.713
45 HA ARG 7 HA ARG 7 11.359 1.354 3.912
46 1HB ARG 7 1HB ARG 7 13.248 -0.277 2.360
47 2HB ARG 7 2HB ARG 7 13.783 1.390 2.578
48 1HG ARG 7 1HG ARG 7 13.884 1.210 4.885
49 2HG ARG 7 2HG ARG 7 12.681 -0.076 4.945
50 1HD ARG 7 1HD ARG 7 14.221 -1.722 4.557
51 2HD ARG 7 2HD ARG 7 15.185 -0.711 3.485
52 HE ARG 7 HE ARG 7 16.495 -0.168 5.309
53 1HH1 ARG 7 1HH1 ARG 7 13.372 -1.270 6.442
54 2HH1 ARG 7 2HH1 ARG 7 13.822 -1.187 8.110
55 1HH2 ARG 7 1HH2 ARG 7 17.039 -0.072 7.496
56 2HH2 ARG 7 2HH2 ARG 7 15.879 -0.514 8.704
57 HA PRO 8 HA PRO 8 10.933 4.764 1.128
58 1HB PRO 8 1HB PRO 8 12.043 6.733 2.655
59 2HB PRO 8 2HB PRO 8 10.458 6.008 2.970
60 1HG PRO 8 1HG PRO 8 12.993 5.670 4.444
61 2HG PRO 8 2HG PRO 8 11.330 5.435 4.998
62 1HD PRO 8 1HD PRO 8 13.189 3.409 4.208
63 2HD PRO 8 2HD PRO 8 11.481 3.188 4.639
64 H ASP 9 H ASP 9 12.923 3.309 0.149
65 HA ASP 9 HA ASP 9 15.179 5.183 -0.264
66 1HB ASP 9 1HB ASP 9 16.497 3.167 -0.921
67 2HB ASP 9 2HB ASP 9 15.965 3.129 0.760
68 H LYS 10 H LYS 10 15.904 5.551 -2.352
69 HA LYS 10 HA LYS 10 15.722 5.847 -4.626
70 1HB LYS 10 1HB LYS 10 15.986 3.322 -4.541
71 2HB LYS 10 2HB LYS 10 14.229 3.220 -4.666
72 1HG LYS 10 1HG LYS 10 14.835 3.114 -6.910
73 2HG LYS 10 2HG LYS 10 14.585 4.849 -6.712
74 1HD LYS 10 1HD LYS 10 16.885 5.304 -6.645
75 2HD LYS 10 2HD LYS 10 17.297 3.645 -6.209
76 1HE LYS 10 1HE LYS 10 17.209 2.906 -8.375
77 2HE LYS 10 2HE LYS 10 15.903 4.010 -8.807
78 1HZ LYS 10 1HZ LYS 10 18.579 5.068 -8.191
79 2HZ LYS 10 2HZ LYS 10 18.264 4.420 -9.727
80 3HZ LYS 10 3HZ LYS 10 17.355 5.739 -9.161
No H/Q in entry = 80
Start of MODEL 30
1 H1 LEU 1 H1 LEU 1 2.627 -7.658 -2.071
2 H2 LEU 1 H2 LEU 1 2.493 -9.271 -2.588
3 H3 LEU 1 H3 LEU 1 2.696 -8.026 -3.726
4 HA LEU 1 HA LEU 1 0.409 -8.744 -3.721
5 1HB LEU 1 1HB LEU 1 0.903 -8.657 -0.831
6 2HB LEU 1 2HB LEU 1 -0.595 -7.841 -1.281
7 HG LEU 1 HG LEU 1 -0.988 -9.977 -2.761
8 1HD1 LEU 1 1HD1 LEU 1 1.268 -10.726 -0.955
9 2HD1 LEU 1 2HD1 LEU 1 0.001 -11.925 -1.212
10 3HD1 LEU 1 3HD1 LEU 1 0.903 -11.287 -2.587
11 1HD2 LEU 1 1HD2 LEU 1 -2.128 -9.145 -0.549
12 2HD2 LEU 1 2HD2 LEU 1 -2.367 -10.817 -1.060
13 3HD2 LEU 1 3HD2 LEU 1 -1.199 -10.440 0.206
14 H GLY 2 H GLY 2 0.244 -7.060 -5.143
15 1HA GLY 2 1HA GLY 2 -1.022 -4.675 -4.337
16 2HA GLY 2 2HA GLY 2 -0.302 -4.959 -5.920
17 H ALA 3 H ALA 3 0.088 -3.537 -2.798
18 HA ALA 3 HA ALA 3 2.806 -2.606 -3.486
19 1HB ALA 3 1HB ALA 3 0.720 -0.799 -2.263
20 2HB ALA 3 2HB ALA 3 2.296 -0.354 -2.921
21 3HB ALA 3 3HB ALA 3 1.003 -0.875 -4.002
22 H SER 4 H SER 4 4.173 -3.049 -1.894
23 HA SER 4 HA SER 4 3.143 -3.075 0.879
24 1HB SER 4 1HB SER 4 4.858 -5.106 -0.523
25 2HB SER 4 2HB SER 4 4.996 -4.877 1.217
26 HG SER 4 HG SER 4 2.896 -5.462 1.462
27 H TRP 5 H TRP 5 4.451 -2.341 2.453
28 HA TRP 5 HA TRP 5 6.469 -0.459 1.599
29 1HB TRP 5 1HB TRP 5 4.678 -0.302 3.554
30 2HB TRP 5 2HB TRP 5 5.985 -1.038 4.484
31 HD1 TRP 5 HD1 TRP 5 5.354 1.967 2.171
32 HE1 TRP 5 HE1 TRP 5 6.975 3.866 2.866
33 HE3 TRP 5 HE3 TRP 5 8.029 -0.454 5.760
34 HZ2 TRP 5 HZ2 TRP 5 9.141 4.272 4.719
35 HZ3 TRP 5 HZ3 TRP 5 9.851 0.690 6.974
36 HH2 TRP 5 HH2 TRP 5 10.414 3.051 6.462
37 H HIS 6 H HIS 6 8.508 -0.969 1.324
38 HA HIS 6 HA HIS 6 9.689 -3.131 2.960
39 1HB HIS 6 1HB HIS 6 10.044 -2.320 0.121
40 2HB HIS 6 2HB HIS 6 11.491 -2.837 0.985
41 HD1 HIS 6 HD1 HIS 6 11.712 -5.134 -0.145
42 HD2 HIS 6 HD2 HIS 6 7.987 -4.541 1.631
43 HE1 HIS 6 HE1 HIS 6 10.539 -7.380 -0.169
44 H ARG 7 H ARG 7 10.044 0.146 1.753
45 HA ARG 7 HA ARG 7 11.335 1.214 3.935
46 1HB ARG 7 1HB ARG 7 13.167 -0.370 2.329
47 2HB ARG 7 2HB ARG 7 13.669 1.320 2.364
48 1HG ARG 7 1HG ARG 7 13.818 1.350 4.720
49 2HG ARG 7 2HG ARG 7 12.851 -0.116 4.885
50 1HD ARG 7 1HD ARG 7 14.609 -1.511 4.294
51 2HD ARG 7 2HD ARG 7 15.423 -0.262 3.359
52 HE ARG 7 HE ARG 7 15.381 0.445 6.116
53 1HH1 ARG 7 1HH1 ARG 7 16.915 -1.761 3.871
54 2HH1 ARG 7 2HH1 ARG 7 18.374 -1.864 4.793
55 1HH2 ARG 7 1HH2 ARG 7 17.303 0.284 7.288
56 2HH2 ARG 7 2HH2 ARG 7 18.597 -0.715 6.711
57 HA PRO 8 HA PRO 8 10.698 4.763 1.390
58 1HB PRO 8 1HB PRO 8 12.145 6.632 2.749
59 2HB PRO 8 2HB PRO 8 10.616 5.950 3.324
60 1HG PRO 8 1HG PRO 8 13.369 5.446 4.280
61 2HG PRO 8 2HG PRO 8 11.833 5.300 5.144
62 1HD PRO 8 1HD PRO 8 13.363 3.177 4.020
63 2HD PRO 8 2HD PRO 8 11.726 3.066 4.702
64 H ASP 9 H ASP 9 12.473 3.265 0.041
65 HA ASP 9 HA ASP 9 14.180 3.297 -1.511
66 1HB ASP 9 1HB ASP 9 12.727 5.397 -2.089
67 2HB ASP 9 2HB ASP 9 14.114 6.294 -1.469
68 H LYS 10 H LYS 10 15.766 2.526 -0.039
69 HA LYS 10 HA LYS 10 17.880 4.495 0.463
70 1HB LYS 10 1HB LYS 10 16.308 3.998 2.550
71 2HB LYS 10 2HB LYS 10 17.328 2.563 2.671
72 1HG LYS 10 1HG LYS 10 19.211 4.497 2.235
73 2HG LYS 10 2HG LYS 10 18.003 5.407 3.143
74 1HD LYS 10 1HD LYS 10 19.115 2.730 4.029
75 2HD LYS 10 2HD LYS 10 19.723 4.286 4.598
76 1HE LYS 10 1HE LYS 10 17.519 4.851 5.499
77 2HE LYS 10 2HE LYS 10 16.852 3.345 4.868
78 1HZ LYS 10 1HZ LYS 10 18.524 2.163 6.252
79 2HZ LYS 10 2HZ LYS 10 18.931 3.649 6.964
80 3HZ LYS 10 3HZ LYS 10 17.367 3.021 7.152
No H/Q in entry = 80
Start of MODEL 31
1 H1 LEU 1 H1 LEU 1 0.984 3.309 -2.944
2 H2 LEU 1 H2 LEU 1 -0.289 4.369 -3.306
3 H3 LEU 1 H3 LEU 1 1.172 4.979 -2.690
4 HA LEU 1 HA LEU 1 0.787 4.170 -0.565
5 1HB LEU 1 1HB LEU 1 -0.840 6.000 -1.515
6 2HB LEU 1 2HB LEU 1 -2.049 4.723 -1.394
7 HG LEU 1 HG LEU 1 -0.295 5.083 0.978
8 1HD1 LEU 1 1HD1 LEU 1 -0.757 7.422 0.311
9 2HD1 LEU 1 2HD1 LEU 1 -2.483 7.063 0.271
10 3HD1 LEU 1 3HD1 LEU 1 -1.603 6.997 1.799
11 1HD2 LEU 1 1HD2 LEU 1 -2.185 3.440 0.809
12 2HD2 LEU 1 2HD2 LEU 1 -2.377 4.579 2.142
13 3HD2 LEU 1 3HD2 LEU 1 -3.300 4.797 0.656
14 H GLY 2 H GLY 2 -1.452 2.750 -2.912
15 1HA GLY 2 1HA GLY 2 -2.795 0.842 -2.746
16 2HA GLY 2 2HA GLY 2 -2.275 0.653 -1.072
17 H ALA 3 H ALA 3 -0.181 -0.272 -0.666
18 HA ALA 3 HA ALA 3 0.400 -2.511 -2.316
19 1HB ALA 3 1HB ALA 3 1.434 -0.574 -3.634
20 2HB ALA 3 2HB ALA 3 2.503 -1.924 -3.253
21 3HB ALA 3 3HB ALA 3 2.593 -0.434 -2.312
22 H SER 4 H SER 4 3.015 -3.023 -1.625
23 HA SER 4 HA SER 4 2.776 -3.349 1.278
24 1HB SER 4 1HB SER 4 4.874 -4.854 0.777
25 2HB SER 4 2HB SER 4 3.259 -5.440 0.389
26 HG SER 4 HG SER 4 5.081 -4.148 -1.371
27 H TRP 5 H TRP 5 4.575 -2.966 2.634
28 HA TRP 5 HA TRP 5 6.175 -0.679 1.726
29 1HB TRP 5 1HB TRP 5 4.656 -0.862 3.913
30 2HB TRP 5 2HB TRP 5 6.144 -1.540 4.571
31 HD1 TRP 5 HD1 TRP 5 4.952 1.573 2.644
32 HE1 TRP 5 HE1 TRP 5 6.457 3.565 3.330
33 HE3 TRP 5 HE3 TRP 5 8.249 -0.840 5.676
34 HZ2 TRP 5 HZ2 TRP 5 8.770 4.047 4.966
35 HZ3 TRP 5 HZ3 TRP 5 10.082 0.387 6.789
36 HH2 TRP 5 HH2 TRP 5 10.352 2.828 6.439
37 H HIS 6 H HIS 6 8.349 -0.662 1.761
38 HA HIS 6 HA HIS 6 9.755 -3.083 2.704
39 1HB HIS 6 1HB HIS 6 9.722 -1.866 0.019
40 2HB HIS 6 2HB HIS 6 11.338 -2.174 0.648
41 HD1 HIS 6 HD1 HIS 6 11.371 -4.056 -1.312
42 HD2 HIS 6 HD2 HIS 6 8.812 -4.792 1.895
43 HE1 HIS 6 HE1 HIS 6 10.784 -6.516 -1.415
44 H ARG 7 H ARG 7 10.096 0.287 1.678
45 HA ARG 7 HA ARG 7 11.207 1.380 3.930
46 1HB ARG 7 1HB ARG 7 13.179 -0.264 2.495
47 2HB ARG 7 2HB ARG 7 13.710 1.400 2.743
48 1HG ARG 7 1HG ARG 7 13.763 1.190 5.029
49 2HG ARG 7 2HG ARG 7 12.426 0.038 5.060
50 1HD ARG 7 1HD ARG 7 14.292 -1.281 5.624
51 2HD ARG 7 2HD ARG 7 14.073 -1.591 3.906
52 HE ARG 7 HE ARG 7 16.151 -0.647 3.560
53 1HH1 ARG 7 1HH1 ARG 7 14.858 0.536 6.591
54 2HH1 ARG 7 2HH1 ARG 7 16.287 1.429 6.983
55 1HH2 ARG 7 1HH2 ARG 7 17.994 0.531 4.110
56 2HH2 ARG 7 2HH2 ARG 7 18.048 1.428 5.591
57 HA PRO 8 HA PRO 8 10.982 4.789 1.124
58 1HB PRO 8 1HB PRO 8 12.155 6.732 2.637
59 2HB PRO 8 2HB PRO 8 10.545 6.065 2.954
60 1HG PRO 8 1HG PRO 8 13.066 5.648 4.434
61 2HG PRO 8 2HG PRO 8 11.395 5.489 4.992
62 1HD PRO 8 1HD PRO 8 13.166 3.375 4.234
63 2HD PRO 8 2HD PRO 8 11.445 3.236 4.654
64 H ASP 9 H ASP 9 12.953 3.240 0.199
65 HA ASP 9 HA ASP 9 15.327 4.969 -0.124
66 1HB ASP 9 1HB ASP 9 16.430 2.897 -0.993
67 2HB ASP 9 2HB ASP 9 15.907 2.765 0.686
68 H LYS 10 H LYS 10 15.956 5.671 -2.102
69 HA LYS 10 HA LYS 10 14.695 4.638 -4.519
70 1HB LYS 10 1HB LYS 10 13.238 6.532 -3.481
71 2HB LYS 10 2HB LYS 10 14.519 7.602 -4.053
72 1HG LYS 10 1HG LYS 10 14.261 6.641 -6.336
73 2HG LYS 10 2HG LYS 10 12.919 5.659 -5.746
74 1HD LYS 10 1HD LYS 10 12.951 8.665 -5.443
75 2HD LYS 10 2HD LYS 10 12.301 7.878 -6.882
76 1HE LYS 10 1HE LYS 10 11.039 6.424 -5.002
77 2HE LYS 10 2HE LYS 10 11.229 7.932 -4.107
78 1HZ LYS 10 1HZ LYS 10 10.358 8.993 -6.271
79 2HZ LYS 10 2HZ LYS 10 9.771 7.438 -6.616
80 3HZ LYS 10 3HZ LYS 10 9.253 8.250 -5.216
No H/Q in entry = 80
Start of MODEL 32
1 H1 LEU 1 H1 LEU 1 0.466 -3.419 -4.537
2 H2 LEU 1 H2 LEU 1 1.362 -4.259 -5.707
3 H3 LEU 1 H3 LEU 1 -0.052 -3.431 -6.156
4 HA LEU 1 HA LEU 1 -0.806 -5.587 -6.068
5 1HB LEU 1 1HB LEU 1 1.293 -5.808 -3.958
6 2HB LEU 1 2HB LEU 1 -0.091 -6.895 -3.839
7 HG LEU 1 HG LEU 1 1.259 -6.574 -6.494
8 1HD1 LEU 1 1HD1 LEU 1 2.401 -7.850 -4.051
9 2HD1 LEU 1 2HD1 LEU 1 2.562 -8.729 -5.571
10 3HD1 LEU 1 3HD1 LEU 1 3.227 -7.103 -5.419
11 1HD2 LEU 1 1HD2 LEU 1 -0.897 -7.959 -5.798
12 2HD2 LEU 1 2HD2 LEU 1 0.260 -8.622 -6.952
13 3HD2 LEU 1 3HD2 LEU 1 0.303 -9.136 -5.266
14 H GLY 2 H GLY 2 -0.231 -4.628 -2.687
15 1HA GLY 2 1HA GLY 2 -2.649 -5.172 -1.570
16 2HA GLY 2 2HA GLY 2 -2.922 -3.620 -2.356
17 H ALA 3 H ALA 3 -0.893 -2.086 -1.941
18 HA ALA 3 HA ALA 3 0.189 -0.751 -0.414
19 1HB ALA 3 1HB ALA 3 -0.710 -1.121 2.055
20 2HB ALA 3 2HB ALA 3 -1.994 -1.983 1.209
21 3HB ALA 3 3HB ALA 3 -1.686 -0.285 0.846
22 H SER 4 H SER 4 2.139 -1.928 -0.802
23 HA SER 4 HA SER 4 2.902 -3.694 1.448
24 1HB SER 4 1HB SER 4 4.740 -4.337 -0.409
25 2HB SER 4 2HB SER 4 3.196 -5.173 -0.273
26 HG SER 4 HG SER 4 3.779 -2.949 -1.947
27 H TRP 5 H TRP 5 4.613 -3.164 2.617
28 HA TRP 5 HA TRP 5 6.068 -0.724 1.838
29 1HB TRP 5 1HB TRP 5 4.757 -1.187 4.155
30 2HB TRP 5 2HB TRP 5 6.353 -1.801 4.588
31 HD1 TRP 5 HD1 TRP 5 4.819 1.337 2.946
32 HE1 TRP 5 HE1 TRP 5 6.244 3.381 3.645
33 HE3 TRP 5 HE3 TRP 5 8.435 -1.012 5.659
34 HZ2 TRP 5 HZ2 TRP 5 8.620 3.929 5.165
35 HZ3 TRP 5 HZ3 TRP 5 10.259 0.277 6.721
36 HH2 TRP 5 HH2 TRP 5 10.359 2.743 6.479
37 H HIS 6 H HIS 6 8.296 -0.584 2.172
38 HA HIS 6 HA HIS 6 9.792 -3.062 2.621
39 1HB HIS 6 1HB HIS 6 9.447 -1.780 0.027
40 2HB HIS 6 2HB HIS 6 11.145 -1.820 0.495
41 HD1 HIS 6 HD1 HIS 6 11.387 -3.632 -1.480
42 HD2 HIS 6 HD2 HIS 6 9.140 -4.856 1.811
43 HE1 HIS 6 HE1 HIS 6 11.197 -6.152 -1.641
44 H ARG 7 H ARG 7 10.104 0.337 1.673
45 HA ARG 7 HA ARG 7 11.190 1.438 3.917
46 1HB ARG 7 1HB ARG 7 13.197 -0.232 2.542
47 2HB ARG 7 2HB ARG 7 13.726 1.421 2.853
48 1HG ARG 7 1HG ARG 7 13.696 1.151 5.130
49 2HG ARG 7 2HG ARG 7 12.331 0.033 5.085
50 1HD ARG 7 1HD ARG 7 13.815 -1.729 4.189
51 2HD ARG 7 2HD ARG 7 15.175 -0.615 4.262
52 HE ARG 7 HE ARG 7 14.199 -0.635 6.822
53 1HH1 ARG 7 1HH1 ARG 7 15.243 -3.110 4.577
54 2HH1 ARG 7 2HH1 ARG 7 15.790 -4.173 5.827
55 1HH2 ARG 7 1HH2 ARG 7 14.925 -2.052 8.421
56 2HH2 ARG 7 2HH2 ARG 7 15.611 -3.582 7.984
57 HA PRO 8 HA PRO 8 11.092 4.771 1.003
58 1HB PRO 8 1HB PRO 8 12.086 6.770 2.571
59 2HB PRO 8 2HB PRO 8 10.467 6.077 2.756
60 1HG PRO 8 1HG PRO 8 12.844 5.753 4.474
61 2HG PRO 8 2HG PRO 8 11.132 5.552 4.872
62 1HD PRO 8 1HD PRO 8 13.036 3.484 4.315
63 2HD PRO 8 2HD PRO 8 11.291 3.294 4.600
64 H ASP 9 H ASP 9 13.161 3.247 0.289
65 HA ASP 9 HA ASP 9 14.998 5.024 -0.909
66 1HB ASP 9 1HB ASP 9 15.722 4.826 1.646
67 2HB ASP 9 2HB ASP 9 16.477 3.343 1.061
68 H LYS 10 H LYS 10 16.220 4.014 -2.473
69 HA LYS 10 HA LYS 10 16.811 2.370 -3.969
70 1HB LYS 10 1HB LYS 10 17.770 1.460 -1.685
71 2HB LYS 10 2HB LYS 10 16.488 0.261 -1.868
72 1HG LYS 10 1HG LYS 10 17.347 -0.159 -4.212
73 2HG LYS 10 2HG LYS 10 18.732 0.856 -3.813
74 1HD LYS 10 1HD LYS 10 19.410 -0.629 -2.044
75 2HD LYS 10 2HD LYS 10 17.917 -1.558 -2.177
76 1HE LYS 10 1HE LYS 10 19.384 -2.894 -3.397
77 2HE LYS 10 2HE LYS 10 18.693 -1.892 -4.673
78 1HZ LYS 10 1HZ LYS 10 20.604 -0.350 -4.304
79 2HZ LYS 10 2HZ LYS 10 21.296 -1.530 -3.303
80 3HZ LYS 10 3HZ LYS 10 21.027 -1.865 -4.947
No H/Q in entry = 80
Start of MODEL 33
1 H1 LEU 1 H1 LEU 1 -6.390 -0.473 -2.328
2 H2 LEU 1 H2 LEU 1 -5.133 -0.449 -3.471
3 H3 LEU 1 H3 LEU 1 -6.701 -0.907 -3.938
4 HA LEU 1 HA LEU 1 -6.582 -2.952 -2.905
5 1HB LEU 1 1HB LEU 1 -4.342 -2.085 -4.514
6 2HB LEU 1 2HB LEU 1 -3.788 -3.277 -3.339
7 HG LEU 1 HG LEU 1 -6.300 -3.756 -4.933
8 1HD1 LEU 1 1HD1 LEU 1 -4.277 -3.203 -6.422
9 2HD1 LEU 1 2HD1 LEU 1 -3.557 -4.686 -5.796
10 3HD1 LEU 1 3HD1 LEU 1 -5.068 -4.752 -6.704
11 1HD2 LEU 1 1HD2 LEU 1 -4.242 -5.472 -3.518
12 2HD2 LEU 1 2HD2 LEU 1 -5.942 -5.270 -3.096
13 3HD2 LEU 1 3HD2 LEU 1 -5.495 -6.140 -4.564
14 H GLY 2 H GLY 2 -3.454 -1.475 -2.026
15 1HA GLY 2 1HA GLY 2 -3.421 -2.868 0.511
16 2HA GLY 2 2HA GLY 2 -3.675 -1.131 0.658
17 H ALA 3 H ALA 3 -1.753 -2.666 -1.851
18 HA ALA 3 HA ALA 3 0.474 -2.506 -2.405
19 1HB ALA 3 1HB ALA 3 1.673 -0.464 -1.738
20 2HB ALA 3 2HB ALA 3 0.379 -0.071 -0.607
21 3HB ALA 3 3HB ALA 3 0.060 -0.082 -2.341
22 H SER 4 H SER 4 2.754 -2.208 -1.300
23 HA SER 4 HA SER 4 2.717 -3.415 1.391
24 1HB SER 4 1HB SER 4 4.759 -4.408 -0.535
25 2HB SER 4 2HB SER 4 3.988 -5.237 0.815
26 HG SER 4 HG SER 4 3.384 -5.476 -1.693
27 H TRP 5 H TRP 5 4.562 -3.041 2.635
28 HA TRP 5 HA TRP 5 6.107 -0.704 1.750
29 1HB TRP 5 1HB TRP 5 4.725 -0.993 4.030
30 2HB TRP 5 2HB TRP 5 6.263 -1.676 4.557
31 HD1 TRP 5 HD1 TRP 5 4.958 1.479 2.760
32 HE1 TRP 5 HE1 TRP 5 6.473 3.465 3.429
33 HE3 TRP 5 HE3 TRP 5 8.369 -0.969 5.639
34 HZ2 TRP 5 HZ2 TRP 5 8.836 3.933 4.993
35 HZ3 TRP 5 HZ3 TRP 5 10.234 0.253 6.708
36 HH2 TRP 5 HH2 TRP 5 10.475 2.701 6.390
37 H HIS 6 H HIS 6 8.336 -0.589 2.093
38 HA HIS 6 HA HIS 6 9.771 -3.064 2.718
39 1HB HIS 6 1HB HIS 6 9.599 -1.777 0.071
40 2HB HIS 6 2HB HIS 6 11.240 -2.100 0.612
41 HD1 HIS 6 HD1 HIS 6 10.472 -3.752 -1.704
42 HD2 HIS 6 HD2 HIS 6 9.476 -4.937 2.167
43 HE1 HIS 6 HE1 HIS 6 10.068 -6.248 -1.800
44 H ARG 7 H ARG 7 10.123 0.302 1.668
45 HA ARG 7 HA ARG 7 11.292 1.371 3.921
46 1HB ARG 7 1HB ARG 7 13.205 -0.259 2.390
47 2HB ARG 7 2HB ARG 7 13.751 1.398 2.646
48 1HG ARG 7 1HG ARG 7 13.925 1.138 4.912
49 2HG ARG 7 2HG ARG 7 12.541 0.048 4.998
50 1HD ARG 7 1HD ARG 7 14.606 -1.169 5.514
51 2HD ARG 7 2HD ARG 7 13.909 -1.758 4.010
52 HE ARG 7 HE ARG 7 15.803 0.307 3.487
53 1HH1 ARG 7 1HH1 ARG 7 15.571 -3.058 4.427
54 2HH1 ARG 7 2HH1 ARG 7 17.117 -3.466 3.767
55 1HH2 ARG 7 1HH2 ARG 7 17.812 -0.269 2.639
56 2HH2 ARG 7 2HH2 ARG 7 18.376 -1.902 2.764
57 HA PRO 8 HA PRO 8 10.982 4.818 1.169
58 1HB PRO 8 1HB PRO 8 12.211 6.738 2.670
59 2HB PRO 8 2HB PRO 8 10.605 6.079 3.023
60 1HG PRO 8 1HG PRO 8 13.164 5.629 4.429
61 2HG PRO 8 2HG PRO 8 11.506 5.474 5.030
62 1HD PRO 8 1HD PRO 8 13.242 3.357 4.205
63 2HD PRO 8 2HD PRO 8 11.529 3.224 4.663
64 H ASP 9 H ASP 9 12.901 3.277 0.153
65 HA ASP 9 HA ASP 9 15.450 4.655 -0.009
66 1HB ASP 9 1HB ASP 9 14.323 2.150 -1.235
67 2HB ASP 9 2HB ASP 9 15.827 2.848 -1.836
68 H LYS 10 H LYS 10 15.800 6.315 -1.310
69 HA LYS 10 HA LYS 10 13.923 6.998 -3.402
70 1HB LYS 10 1HB LYS 10 15.775 8.414 -1.814
71 2HB LYS 10 2HB LYS 10 16.366 8.560 -3.468
72 1HG LYS 10 1HG LYS 10 14.837 10.382 -3.106
73 2HG LYS 10 2HG LYS 10 14.012 9.219 -4.143
74 1HD LYS 10 1HD LYS 10 13.169 8.226 -1.849
75 2HD LYS 10 2HD LYS 10 13.538 9.842 -1.248
76 1HE LYS 10 1HE LYS 10 11.326 10.112 -1.930
77 2HE LYS 10 2HE LYS 10 12.195 10.619 -3.378
78 1HZ LYS 10 1HZ LYS 10 11.978 8.345 -4.225
79 2HZ LYS 10 2HZ LYS 10 11.063 7.924 -2.857
80 3HZ LYS 10 3HZ LYS 10 10.469 9.071 -3.961
No H/Q in entry = 80
Start of MODEL 34
1 H1 LEU 1 H1 LEU 1 -2.810 -3.699 -7.575
2 H2 LEU 1 H2 LEU 1 -4.394 -3.086 -7.542
3 H3 LEU 1 H3 LEU 1 -3.167 -2.326 -6.646
4 HA LEU 1 HA LEU 1 -4.282 -3.516 -5.028
5 1HB LEU 1 1HB LEU 1 -4.759 -5.354 -7.310
6 2HB LEU 1 2HB LEU 1 -4.597 -6.124 -5.731
7 HG LEU 1 HG LEU 1 -6.276 -4.401 -4.871
8 1HD1 LEU 1 1HD1 LEU 1 -6.515 -3.974 -7.859
9 2HD1 LEU 1 2HD1 LEU 1 -7.779 -3.513 -6.720
10 3HD1 LEU 1 3HD1 LEU 1 -6.187 -2.760 -6.623
11 1HD2 LEU 1 1HD2 LEU 1 -6.715 -6.850 -5.579
12 2HD2 LEU 1 2HD2 LEU 1 -8.111 -5.776 -5.474
13 3HD2 LEU 1 3HD2 LEU 1 -7.412 -6.162 -7.046
14 H GLY 2 H GLY 2 -3.364 -4.981 -3.487
15 1HA GLY 2 1HA GLY 2 -0.865 -6.326 -4.185
16 2HA GLY 2 2HA GLY 2 -1.716 -6.437 -2.647
17 H ALA 3 H ALA 3 0.987 -5.260 -4.122
18 HA ALA 3 HA ALA 3 2.653 -3.808 -3.491
19 1HB ALA 3 1HB ALA 3 1.691 -1.639 -2.299
20 2HB ALA 3 2HB ALA 3 1.502 -1.886 -4.035
21 3HB ALA 3 3HB ALA 3 0.167 -2.249 -2.942
22 H SER 4 H SER 4 3.690 -2.774 -1.572
23 HA SER 4 HA SER 4 2.793 -3.159 1.068
24 1HB SER 4 1HB SER 4 4.230 -5.470 -0.162
25 2HB SER 4 2HB SER 4 4.629 -5.037 1.498
26 HG SER 4 HG SER 4 2.890 -6.149 1.929
27 H TRP 5 H TRP 5 4.257 -2.492 2.594
28 HA TRP 5 HA TRP 5 6.180 -0.623 1.676
29 1HB TRP 5 1HB TRP 5 4.763 -0.808 3.929
30 2HB TRP 5 2HB TRP 5 6.245 -1.584 4.490
31 HD1 TRP 5 HD1 TRP 5 5.194 1.635 2.632
32 HE1 TRP 5 HE1 TRP 5 6.819 3.523 3.327
33 HE3 TRP 5 HE3 TRP 5 8.348 -1.000 5.635
34 HZ2 TRP 5 HZ2 TRP 5 9.163 3.853 4.954
35 HZ3 TRP 5 HZ3 TRP 5 10.262 0.108 6.746
36 HH2 TRP 5 HH2 TRP 5 10.676 2.531 6.411
37 H HIS 6 H HIS 6 8.406 -0.571 2.255
38 HA HIS 6 HA HIS 6 9.753 -3.068 2.891
39 1HB HIS 6 1HB HIS 6 9.436 -2.187 0.166
40 2HB HIS 6 2HB HIS 6 11.137 -2.076 0.610
41 HD1 HIS 6 HD1 HIS 6 11.703 -4.151 -0.889
42 HD2 HIS 6 HD2 HIS 6 9.044 -4.964 2.217
43 HE1 HIS 6 HE1 HIS 6 11.567 -6.674 -0.705
44 H ARG 7 H ARG 7 10.142 0.241 1.693
45 HA ARG 7 HA ARG 7 11.499 1.257 3.902
46 1HB ARG 7 1HB ARG 7 13.219 -0.293 2.105
47 2HB ARG 7 2HB ARG 7 13.776 1.368 2.310
48 1HG ARG 7 1HG ARG 7 14.217 1.092 4.545
49 2HG ARG 7 2HG ARG 7 12.904 -0.065 4.770
50 1HD ARG 7 1HD ARG 7 14.217 -1.855 4.253
51 2HD ARG 7 2HD ARG 7 15.091 -0.981 2.999
52 HE ARG 7 HE ARG 7 16.698 -0.422 4.578
53 1HH1 ARG 7 1HH1 ARG 7 13.805 -1.548 6.197
54 2HH1 ARG 7 2HH1 ARG 7 14.552 -1.575 7.757
55 1HH2 ARG 7 1HH2 ARG 7 17.633 -0.472 6.630
56 2HH2 ARG 7 2HH2 ARG 7 16.700 -0.971 8.002
57 HA PRO 8 HA PRO 8 10.821 4.827 1.390
58 1HB PRO 8 1HB PRO 8 12.270 6.682 2.769
59 2HB PRO 8 2HB PRO 8 10.733 6.005 3.331
60 1HG PRO 8 1HG PRO 8 13.473 5.493 4.312
61 2HG PRO 8 2HG PRO 8 11.925 5.319 5.152
62 1HD PRO 8 1HD PRO 8 13.494 3.231 3.995
63 2HD PRO 8 2HD PRO 8 11.862 3.088 4.689
64 H ASP 9 H ASP 9 12.553 3.340 0.023
65 HA ASP 9 HA ASP 9 14.673 5.230 -0.813
66 1HB ASP 9 1HB ASP 9 14.768 2.233 -0.534
67 2HB ASP 9 2HB ASP 9 15.863 3.086 -1.622
68 H LYS 10 H LYS 10 13.769 6.149 -2.569
69 HA LYS 10 HA LYS 10 12.617 4.363 -4.626
70 1HB LYS 10 1HB LYS 10 11.683 6.819 -3.517
71 2HB LYS 10 2HB LYS 10 12.114 7.136 -5.196
72 1HG LYS 10 1HG LYS 10 10.563 4.651 -4.590
73 2HG LYS 10 2HG LYS 10 9.709 6.194 -4.547
74 1HD LYS 10 1HD LYS 10 9.977 6.563 -6.807
75 2HD LYS 10 2HD LYS 10 11.502 5.679 -6.878
76 1HE LYS 10 1HE LYS 10 10.169 3.558 -6.476
77 2HE LYS 10 2HE LYS 10 8.710 4.519 -6.716
78 1HZ LYS 10 1HZ LYS 10 10.874 4.608 -8.709
79 2HZ LYS 10 2HZ LYS 10 9.775 3.312 -8.715
80 3HZ LYS 10 3HZ LYS 10 9.213 4.901 -8.913
No H/Q in entry = 80
Start of MODEL 35
1 H1 LEU 1 H1 LEU 1 -5.120 -3.421 1.229
2 H2 LEU 1 H2 LEU 1 -3.924 -4.348 2.001
3 H3 LEU 1 H3 LEU 1 -5.481 -4.252 2.666
4 HA LEU 1 HA LEU 1 -5.209 -1.956 3.196
5 1HB LEU 1 1HB LEU 1 -4.007 -3.962 4.516
6 2HB LEU 1 2HB LEU 1 -2.567 -3.063 4.044
7 HG LEU 1 HG LEU 1 -3.348 -2.314 6.247
8 1HD1 LEU 1 1HD1 LEU 1 -2.348 -0.660 4.650
9 2HD1 LEU 1 2HD1 LEU 1 -3.981 -0.221 4.145
10 3HD1 LEU 1 3HD1 LEU 1 -3.461 0.073 5.805
11 1HD2 LEU 1 1HD2 LEU 1 -5.855 -2.837 5.341
12 2HD2 LEU 1 2HD2 LEU 1 -5.524 -1.812 6.738
13 3HD2 LEU 1 3HD2 LEU 1 -5.820 -1.082 5.160
14 H GLY 2 H GLY 2 -4.890 -1.144 0.901
15 1HA GLY 2 1HA GLY 2 -2.684 0.604 0.798
16 2HA GLY 2 2HA GLY 2 -3.765 0.254 -0.546
17 H ALA 3 H ALA 3 -0.700 0.470 -0.069
18 HA ALA 3 HA ALA 3 -0.031 -1.824 -1.788
19 1HB ALA 3 1HB ALA 3 0.629 0.268 -2.757
20 2HB ALA 3 2HB ALA 3 2.100 -0.519 -2.182
21 3HB ALA 3 3HB ALA 3 1.381 0.795 -1.250
22 H SER 4 H SER 4 2.501 -2.324 -1.443
23 HA SER 4 HA SER 4 2.695 -3.195 1.360
24 1HB SER 4 1HB SER 4 3.814 -4.228 -1.222
25 2HB SER 4 2HB SER 4 4.644 -4.592 0.289
26 HG SER 4 HG SER 4 3.182 -6.187 0.101
27 H TRP 5 H TRP 5 4.536 -2.873 2.568
28 HA TRP 5 HA TRP 5 6.194 -0.624 1.657
29 1HB TRP 5 1HB TRP 5 4.790 -0.774 3.929
30 2HB TRP 5 2HB TRP 5 6.279 -1.544 4.483
31 HD1 TRP 5 HD1 TRP 5 5.231 1.622 2.545
32 HE1 TRP 5 HE1 TRP 5 6.861 3.527 3.185
33 HE3 TRP 5 HE3 TRP 5 8.366 -0.928 5.636
34 HZ2 TRP 5 HZ2 TRP 5 9.204 3.897 4.807
35 HZ3 TRP 5 HZ3 TRP 5 10.282 0.205 6.719
36 HH2 TRP 5 HH2 TRP 5 10.707 2.615 6.309
37 H HIS 6 H HIS 6 8.421 -0.579 2.242
38 HA HIS 6 HA HIS 6 9.758 -3.070 2.907
39 1HB HIS 6 1HB HIS 6 9.462 -2.226 0.170
40 2HB HIS 6 2HB HIS 6 11.159 -2.099 0.624
41 HD1 HIS 6 HD1 HIS 6 12.430 -4.225 0.360
42 HD2 HIS 6 HD2 HIS 6 8.385 -4.944 1.062
43 HE1 HIS 6 HE1 HIS 6 12.124 -6.738 0.269
44 H ARG 7 H ARG 7 10.142 0.239 1.698
45 HA ARG 7 HA ARG 7 11.512 1.242 3.912
46 1HB ARG 7 1HB ARG 7 13.209 -0.294 2.093
47 2HB ARG 7 2HB ARG 7 13.759 1.374 2.258
48 1HG ARG 7 1HG ARG 7 14.195 1.155 4.515
49 2HG ARG 7 2HG ARG 7 12.967 -0.088 4.741
50 1HD ARG 7 1HD ARG 7 14.451 -1.748 4.370
51 2HD ARG 7 2HD ARG 7 15.076 -0.967 2.922
52 HE ARG 7 HE ARG 7 16.007 0.334 5.298
53 1HH1 ARG 7 1HH1 ARG 7 16.491 -2.485 3.280
54 2HH1 ARG 7 2HH1 ARG 7 18.158 -2.649 3.713
55 1HH2 ARG 7 1HH2 ARG 7 18.185 0.082 5.836
56 2HH2 ARG 7 2HH2 ARG 7 19.109 -1.211 5.146
57 HA PRO 8 HA PRO 8 10.806 4.861 1.479
58 1HB PRO 8 1HB PRO 8 12.392 6.670 2.766
59 2HB PRO 8 2HB PRO 8 10.878 6.032 3.426
60 1HG PRO 8 1HG PRO 8 13.666 5.429 4.210
61 2HG PRO 8 2HG PRO 8 12.180 5.322 5.163
62 1HD PRO 8 1HD PRO 8 13.569 3.162 3.934
63 2HD PRO 8 2HD PRO 8 11.968 3.097 4.703
64 H ASP 9 H ASP 9 12.400 3.335 0.003
65 HA ASP 9 HA ASP 9 14.109 3.197 -1.531
66 1HB ASP 9 1HB ASP 9 14.223 5.098 -3.040
67 2HB ASP 9 2HB ASP 9 12.555 4.836 -2.549
68 H LYS 10 H LYS 10 16.066 4.828 -2.445
69 HA LYS 10 HA LYS 10 18.209 5.533 -2.018
70 1HB LYS 10 1HB LYS 10 16.759 7.197 -0.561
71 2HB LYS 10 2HB LYS 10 17.485 6.310 0.779
72 1HG LYS 10 1HG LYS 10 19.296 7.636 0.546
73 2HG LYS 10 2HG LYS 10 19.628 6.786 -0.962
74 1HD LYS 10 1HD LYS 10 17.848 9.231 -0.723
75 2HD LYS 10 2HD LYS 10 19.530 9.265 -1.255
76 1HE LYS 10 1HE LYS 10 18.538 7.328 -2.891
77 2HE LYS 10 2HE LYS 10 17.111 8.347 -2.698
78 1HZ LYS 10 1HZ LYS 10 18.644 10.267 -3.215
79 2HZ LYS 10 2HZ LYS 10 19.779 9.111 -3.725
80 3HZ LYS 10 3HZ LYS 10 18.276 9.232 -4.507
No H/Q in entry = 80
Start of MODEL 36
1 H1 LEU 1 H1 LEU 1 -4.345 -6.397 -7.043
2 H2 LEU 1 H2 LEU 1 -3.052 -6.402 -8.145
3 H3 LEU 1 H3 LEU 1 -3.584 -7.859 -7.456
4 HA LEU 1 HA LEU 1 -2.715 -7.355 -5.369
5 1HB LEU 1 1HB LEU 1 -0.849 -6.298 -7.512
6 2HB LEU 1 2HB LEU 1 -0.350 -6.706 -5.869
7 HG LEU 1 HG LEU 1 -1.645 -8.987 -6.514
8 1HD1 LEU 1 1HD1 LEU 1 -0.800 -7.668 -9.075
9 2HD1 LEU 1 2HD1 LEU 1 -0.675 -9.422 -8.930
10 3HD1 LEU 1 3HD1 LEU 1 -2.240 -8.631 -8.738
11 1HD2 LEU 1 1HD2 LEU 1 0.683 -8.765 -5.681
12 2HD2 LEU 1 2HD2 LEU 1 0.577 -9.934 -6.997
13 3HD2 LEU 1 3HD2 LEU 1 1.210 -8.318 -7.303
14 H GLY 2 H GLY 2 -1.384 -5.704 -4.089
15 1HA GLY 2 1HA GLY 2 -2.355 -3.721 -2.918
16 2HA GLY 2 2HA GLY 2 -2.497 -2.987 -4.513
17 H ALA 3 H ALA 3 -0.337 -3.887 -1.928
18 HA ALA 3 HA ALA 3 2.131 -3.270 -3.157
19 1HB ALA 3 1HB ALA 3 2.447 -1.030 -1.934
20 2HB ALA 3 2HB ALA 3 0.687 -0.980 -1.835
21 3HB ALA 3 3HB ALA 3 1.481 -1.015 -3.409
22 H SER 4 H SER 4 3.882 -3.009 -1.581
23 HA SER 4 HA SER 4 3.177 -3.905 1.148
24 1HB SER 4 1HB SER 4 4.004 -5.800 -0.377
25 2HB SER 4 2HB SER 4 5.565 -4.985 -0.350
26 HG SER 4 HG SER 4 4.069 -5.860 1.905
27 H TRP 5 H TRP 5 4.696 -3.384 2.749
28 HA TRP 5 HA TRP 5 6.028 -0.866 2.250
29 1HB TRP 5 1HB TRP 5 4.739 -1.822 4.405
30 2HB TRP 5 2HB TRP 5 6.386 -2.281 4.837
31 HD1 TRP 5 HD1 TRP 5 4.450 0.849 3.657
32 HE1 TRP 5 HE1 TRP 5 5.582 2.925 4.694
33 HE3 TRP 5 HE3 TRP 5 8.361 -1.388 6.025
34 HZ2 TRP 5 HZ2 TRP 5 7.865 3.546 6.318
35 HZ3 TRP 5 HZ3 TRP 5 9.994 -0.049 7.310
36 HH2 TRP 5 HH2 TRP 5 9.755 2.415 7.462
37 H HIS 6 H HIS 6 8.022 -0.705 1.546
38 HA HIS 6 HA HIS 6 9.950 -2.876 2.134
39 1HB HIS 6 1HB HIS 6 9.297 -1.408 -0.333
40 2HB HIS 6 2HB HIS 6 11.022 -1.540 -0.007
41 HD1 HIS 6 HD1 HIS 6 11.627 -4.207 0.862
42 HD2 HIS 6 HD2 HIS 6 8.409 -3.604 -1.721
43 HE1 HIS 6 HE1 HIS 6 11.156 -6.443 -0.232
44 H ARG 7 H ARG 7 9.281 0.482 2.425
45 HA ARG 7 HA ARG 7 10.325 1.990 3.873
46 1HB ARG 7 1HB ARG 7 12.928 0.490 3.470
47 2HB ARG 7 2HB ARG 7 12.622 1.804 4.600
48 1HG ARG 7 1HG ARG 7 11.521 0.472 6.073
49 2HG ARG 7 2HG ARG 7 10.796 -0.517 4.807
50 1HD ARG 7 1HD ARG 7 12.871 -1.724 4.488
51 2HD ARG 7 2HD ARG 7 13.722 -0.640 5.582
52 HE ARG 7 HE ARG 7 11.542 -1.857 6.936
53 1HH1 ARG 7 1HH1 ARG 7 14.715 -2.590 5.652
54 2HH1 ARG 7 2HH1 ARG 7 15.005 -3.864 6.785
55 1HH2 ARG 7 1HH2 ARG 7 11.961 -3.528 8.396
56 2HH2 ARG 7 2HH2 ARG 7 13.460 -4.392 8.324
57 HA PRO 8 HA PRO 8 11.807 4.430 0.489
58 1HB PRO 8 1HB PRO 8 12.372 6.735 1.830
59 2HB PRO 8 2HB PRO 8 10.732 6.171 1.475
60 1HG PRO 8 1HG PRO 8 12.181 6.210 4.051
61 2HG PRO 8 2HG PRO 8 10.440 6.232 3.737
62 1HD PRO 8 1HD PRO 8 12.005 3.981 4.527
63 2HD PRO 8 2HD PRO 8 10.298 3.976 4.028
64 H ASP 9 H ASP 9 13.787 2.675 1.323
65 HA ASP 9 HA ASP 9 16.210 4.336 1.587
66 1HB ASP 9 1HB ASP 9 17.341 2.236 2.265
67 2HB ASP 9 2HB ASP 9 15.997 2.640 3.330
68 H LYS 10 H LYS 10 17.276 4.714 -0.229
69 HA LYS 10 HA LYS 10 16.740 3.396 -2.684
70 1HB LYS 10 1HB LYS 10 19.008 5.193 -1.809
71 2HB LYS 10 2HB LYS 10 18.845 4.577 -3.455
72 1HG LYS 10 1HG LYS 10 16.965 5.848 -3.895
73 2HG LYS 10 2HG LYS 10 16.461 5.877 -2.204
74 1HD LYS 10 1HD LYS 10 18.951 7.299 -3.159
75 2HD LYS 10 2HD LYS 10 17.368 8.078 -3.162
76 1HE LYS 10 1HE LYS 10 17.176 7.977 -0.817
77 2HE LYS 10 2HE LYS 10 18.411 6.726 -0.679
78 1HZ LYS 10 1HZ LYS 10 18.948 9.489 -1.620
79 2HZ LYS 10 2HZ LYS 10 19.167 8.977 -0.018
80 3HZ LYS 10 3HZ LYS 10 20.093 8.286 -1.263
No H/Q in entry = 80
Start of MODEL 37
1 H1 LEU 1 H1 LEU 1 -6.196 -1.738 -2.600
2 H2 LEU 1 H2 LEU 1 -7.135 -0.340 -2.403
3 H3 LEU 1 H3 LEU 1 -5.462 -0.208 -2.658
4 HA LEU 1 HA LEU 1 -5.527 0.100 -0.414
5 1HB LEU 1 1HB LEU 1 -7.138 -1.120 1.049
6 2HB LEU 1 2HB LEU 1 -7.942 -0.149 -0.183
7 HG LEU 1 HG LEU 1 -7.508 -2.644 -1.415
8 1HD1 LEU 1 1HD1 LEU 1 -7.255 -3.164 1.254
9 2HD1 LEU 1 2HD1 LEU 1 -8.994 -3.363 1.042
10 3HD1 LEU 1 3HD1 LEU 1 -7.873 -4.325 0.080
11 1HD2 LEU 1 1HD2 LEU 1 -9.812 -1.091 -0.329
12 2HD2 LEU 1 2HD2 LEU 1 -9.515 -1.663 -1.972
13 3HD2 LEU 1 3HD2 LEU 1 -10.110 -2.780 -0.743
14 H GLY 2 H GLY 2 -4.077 -1.740 -2.136
15 1HA GLY 2 1HA GLY 2 -3.219 -4.035 -1.952
16 2HA GLY 2 2HA GLY 2 -3.445 -3.902 -0.211
17 H ALA 3 H ALA 3 -1.265 -3.600 -2.751
18 HA ALA 3 HA ALA 3 0.938 -2.946 -2.881
19 1HB ALA 3 1HB ALA 3 0.438 -0.800 -0.847
20 2HB ALA 3 2HB ALA 3 1.453 -0.757 -2.288
21 3HB ALA 3 3HB ALA 3 -0.302 -0.678 -2.443
22 H SER 4 H SER 4 2.832 -2.156 -1.234
23 HA SER 4 HA SER 4 2.649 -3.388 1.377
24 1HB SER 4 1HB SER 4 3.257 -5.139 -0.623
25 2HB SER 4 2HB SER 4 4.865 -4.585 -0.166
26 HG SER 4 HG SER 4 2.870 -5.511 1.636
27 H TRP 5 H TRP 5 4.562 -3.082 2.642
28 HA TRP 5 HA TRP 5 6.074 -0.727 1.753
29 1HB TRP 5 1HB TRP 5 4.703 -1.026 4.032
30 2HB TRP 5 2HB TRP 5 6.241 -1.714 4.556
31 HD1 TRP 5 HD1 TRP 5 4.914 1.459 2.816
32 HE1 TRP 5 HE1 TRP 5 6.442 3.435 3.483
33 HE3 TRP 5 HE3 TRP 5 8.385 -1.028 5.590
34 HZ2 TRP 5 HZ2 TRP 5 8.837 3.884 5.004
35 HZ3 TRP 5 HZ3 TRP 5 10.271 0.180 6.637
36 HH2 TRP 5 HH2 TRP 5 10.505 2.632 6.349
37 H HIS 6 H HIS 6 8.305 -0.587 2.118
38 HA HIS 6 HA HIS 6 9.760 -3.052 2.735
39 1HB HIS 6 1HB HIS 6 9.390 -2.131 0.069
40 2HB HIS 6 2HB HIS 6 11.061 -1.773 0.499
41 HD1 HIS 6 HD1 HIS 6 12.181 -3.672 -0.788
42 HD2 HIS 6 HD2 HIS 6 9.186 -5.013 1.782
43 HE1 HIS 6 HE1 HIS 6 12.364 -6.198 -0.733
44 H ARG 7 H ARG 7 10.148 0.302 1.638
45 HA ARG 7 HA ARG 7 11.306 1.373 3.907
46 1HB ARG 7 1HB ARG 7 13.206 -0.255 2.362
47 2HB ARG 7 2HB ARG 7 13.765 1.393 2.643
48 1HG ARG 7 1HG ARG 7 13.946 1.091 4.901
49 2HG ARG 7 2HG ARG 7 12.538 0.034 4.977
50 1HD ARG 7 1HD ARG 7 14.734 -1.106 5.466
51 2HD ARG 7 2HD ARG 7 13.804 -1.844 4.177
52 HE ARG 7 HE ARG 7 16.267 -0.250 3.865
53 1HH1 ARG 7 1HH1 ARG 7 13.746 -2.195 2.378
54 2HH1 ARG 7 2HH1 ARG 7 14.660 -2.461 0.940
55 1HH2 ARG 7 1HH2 ARG 7 17.397 -0.622 1.965
56 2HH2 ARG 7 2HH2 ARG 7 16.698 -1.578 0.700
57 HA PRO 8 HA PRO 8 11.007 4.822 1.154
58 1HB PRO 8 1HB PRO 8 12.191 6.746 2.682
59 2HB PRO 8 2HB PRO 8 10.588 6.067 3.008
60 1HG PRO 8 1HG PRO 8 13.127 5.642 4.453
61 2HG PRO 8 2HG PRO 8 11.462 5.458 5.025
62 1HD PRO 8 1HD PRO 8 13.247 3.375 4.205
63 2HD PRO 8 2HD PRO 8 11.534 3.211 4.652
64 H ASP 9 H ASP 9 12.967 3.300 0.169
65 HA ASP 9 HA ASP 9 15.535 4.601 0.098
66 1HB ASP 9 1HB ASP 9 14.295 2.249 -1.266
67 2HB ASP 9 2HB ASP 9 15.729 2.978 -1.987
68 H LYS 10 H LYS 10 14.941 6.741 -0.527
69 HA LYS 10 HA LYS 10 14.109 7.007 -3.352
70 1HB LYS 10 1HB LYS 10 12.961 8.202 -1.209
71 2HB LYS 10 2HB LYS 10 14.178 9.411 -1.616
72 1HG LYS 10 1HG LYS 10 12.309 10.033 -2.921
73 2HG LYS 10 2HG LYS 10 13.336 9.149 -4.051
74 1HD LYS 10 1HD LYS 10 11.890 7.381 -4.192
75 2HD LYS 10 2HD LYS 10 11.407 7.507 -2.501
76 1HE LYS 10 1HE LYS 10 9.723 8.998 -2.950
77 2HE LYS 10 2HE LYS 10 10.600 9.748 -4.285
78 1HZ LYS 10 1HZ LYS 10 9.631 6.978 -4.522
79 2HZ LYS 10 2HZ LYS 10 8.566 8.271 -4.787
80 3HZ LYS 10 3HZ LYS 10 9.958 8.108 -5.748
No H/Q in entry = 80
Start of MODEL 38
1 H1 LEU 1 H1 LEU 1 -4.302 -0.985 -0.550
2 H2 LEU 1 H2 LEU 1 -5.767 -0.132 -0.446
3 H3 LEU 1 H3 LEU 1 -5.738 -1.810 -0.187
4 HA LEU 1 HA LEU 1 -5.450 -2.308 -2.407
5 1HB LEU 1 1HB LEU 1 -7.122 0.217 -2.230
6 2HB LEU 1 2HB LEU 1 -7.119 -0.877 -3.614
7 HG LEU 1 HG LEU 1 -7.603 -2.006 -0.880
8 1HD1 LEU 1 1HD1 LEU 1 -9.084 0.053 -1.267
9 2HD1 LEU 1 2HD1 LEU 1 -9.824 -0.860 -2.583
10 3HD1 LEU 1 3HD1 LEU 1 -9.922 -1.461 -0.927
11 1HD2 LEU 1 1HD2 LEU 1 -8.538 -2.638 -3.696
12 2HD2 LEU 1 2HD2 LEU 1 -7.367 -3.549 -2.743
13 3HD2 LEU 1 3HD2 LEU 1 -9.064 -3.519 -2.262
14 H GLY 2 H GLY 2 -3.036 -1.378 -2.047
15 1HA GLY 2 1HA GLY 2 -1.933 0.881 -2.894
16 2HA GLY 2 2HA GLY 2 -2.540 0.256 -4.425
17 H ALA 3 H ALA 3 -0.261 -0.210 -1.816
18 HA ALA 3 HA ALA 3 0.958 -2.532 -3.107
19 1HB ALA 3 1HB ALA 3 1.875 -0.307 -4.109
20 2HB ALA 3 2HB ALA 3 3.020 -1.551 -3.608
21 3HB ALA 3 3HB ALA 3 2.720 -0.158 -2.568
22 H SER 4 H SER 4 3.322 -2.645 -1.809
23 HA SER 4 HA SER 4 2.560 -2.638 1.051
24 1HB SER 4 1HB SER 4 4.242 -4.599 -0.519
25 2HB SER 4 2HB SER 4 4.223 -4.542 1.242
26 HG SER 4 HG SER 4 2.356 -5.497 -0.526
27 H TRP 5 H TRP 5 4.455 -2.613 2.506
28 HA TRP 5 HA TRP 5 6.252 -0.474 1.655
29 1HB TRP 5 1HB TRP 5 4.855 -0.701 3.903
30 2HB TRP 5 2HB TRP 5 6.288 -1.593 4.415
31 HD1 TRP 5 HD1 TRP 5 5.401 1.797 2.790
32 HE1 TRP 5 HE1 TRP 5 7.148 3.537 3.566
33 HE3 TRP 5 HE3 TRP 5 8.461 -1.210 5.534
34 HZ2 TRP 5 HZ2 TRP 5 9.541 3.623 5.151
35 HZ3 TRP 5 HZ3 TRP 5 10.457 -0.289 6.665
36 HH2 TRP 5 HH2 TRP 5 11.005 2.123 6.480
37 H HIS 6 H HIS 6 8.499 -0.604 2.664
38 HA HIS 6 HA HIS 6 9.757 -3.065 3.135
39 1HB HIS 6 1HB HIS 6 9.205 -2.968 0.520
40 2HB HIS 6 2HB HIS 6 10.682 -2.006 0.505
41 HD1 HIS 6 HD1 HIS 6 11.262 -4.460 -0.884
42 HD2 HIS 6 HD2 HIS 6 11.192 -4.425 3.279
43 HE1 HIS 6 HE1 HIS 6 12.585 -6.489 -0.134
44 H ARG 7 H ARG 7 10.095 0.181 1.792
45 HA ARG 7 HA ARG 7 11.766 1.137 3.828
46 1HB ARG 7 1HB ARG 7 13.162 -0.331 1.715
47 2HB ARG 7 2HB ARG 7 13.742 1.327 1.878
48 1HG ARG 7 1HG ARG 7 14.560 0.982 3.992
49 2HG ARG 7 2HG ARG 7 13.304 -0.184 4.403
50 1HD ARG 7 1HD ARG 7 14.441 -1.958 3.446
51 2HD ARG 7 2HD ARG 7 15.286 -0.929 2.293
52 HE ARG 7 HE ARG 7 16.982 -0.685 3.851
53 1HH1 ARG 7 1HH1 ARG 7 14.082 -1.795 5.467
54 2HH1 ARG 7 2HH1 ARG 7 14.879 -2.021 6.986
55 1HH2 ARG 7 1HH2 ARG 7 17.981 -0.992 5.848
56 2HH2 ARG 7 2HH2 ARG 7 17.067 -1.570 7.202
57 HA PRO 8 HA PRO 8 10.666 4.806 1.634
58 1HB PRO 8 1HB PRO 8 12.300 6.612 2.862
59 2HB PRO 8 2HB PRO 8 10.876 5.884 3.622
60 1HG PRO 8 1HG PRO 8 13.739 5.372 4.137
61 2HG PRO 8 2HG PRO 8 12.342 5.124 5.195
62 1HD PRO 8 1HD PRO 8 13.735 3.131 3.692
63 2HD PRO 8 2HD PRO 8 12.241 2.916 4.631
64 H ASP 9 H ASP 9 12.165 3.422 -0.066
65 HA ASP 9 HA ASP 9 13.904 5.463 -1.281
66 1HB ASP 9 1HB ASP 9 14.662 2.539 -1.046
67 2HB ASP 9 2HB ASP 9 15.592 3.797 -1.861
68 H LYS 10 H LYS 10 13.290 5.828 -3.301
69 HA LYS 10 HA LYS 10 12.349 5.561 -5.382
70 1HB LYS 10 1HB LYS 10 13.427 2.864 -4.744
71 2HB LYS 10 2HB LYS 10 12.264 2.965 -6.066
72 1HG LYS 10 1HG LYS 10 14.533 4.931 -5.934
73 2HG LYS 10 2HG LYS 10 14.818 3.310 -6.569
74 1HD LYS 10 1HD LYS 10 12.529 3.944 -7.892
75 2HD LYS 10 2HD LYS 10 13.251 5.545 -7.729
76 1HE LYS 10 1HE LYS 10 14.242 4.832 -9.704
77 2HE LYS 10 2HE LYS 10 15.440 4.294 -8.527
78 1HZ LYS 10 1HZ LYS 10 14.268 2.125 -8.493
79 2HZ LYS 10 2HZ LYS 10 13.297 2.664 -9.775
80 3HZ LYS 10 3HZ LYS 10 14.973 2.496 -9.993
No H/Q in entry = 80
Start of MODEL 39
1 H1 LEU 1 H1 LEU 1 -4.956 -6.725 -1.801
2 H2 LEU 1 H2 LEU 1 -4.519 -7.693 -0.479
3 H3 LEU 1 H3 LEU 1 -5.089 -6.114 -0.221
4 HA LEU 1 HA LEU 1 -2.808 -5.900 0.050
5 1HB LEU 1 1HB LEU 1 -2.754 -8.247 -1.490
6 2HB LEU 1 2HB LEU 1 -1.879 -7.067 -2.460
7 HG LEU 1 HG LEU 1 -0.351 -8.260 -0.937
8 1HD1 LEU 1 1HD1 LEU 1 -0.191 -5.713 -1.490
9 2HD1 LEU 1 2HD1 LEU 1 -0.649 -5.489 0.199
10 3HD1 LEU 1 3HD1 LEU 1 0.826 -6.367 -0.205
11 1HD2 LEU 1 1HD2 LEU 1 -2.392 -8.341 0.824
12 2HD2 LEU 1 2HD2 LEU 1 -0.707 -8.496 1.323
13 3HD2 LEU 1 3HD2 LEU 1 -1.529 -6.942 1.461
14 H GLY 2 H GLY 2 -2.931 -3.757 -0.315
15 1HA GLY 2 1HA GLY 2 -3.606 -1.859 -1.648
16 2HA GLY 2 2HA GLY 2 -3.271 -2.808 -3.093
17 H ALA 3 H ALA 3 -1.678 -1.432 -0.221
18 HA ALA 3 HA ALA 3 0.690 -0.885 -1.913
19 1HB ALA 3 1HB ALA 3 -0.449 0.646 0.434
20 2HB ALA 3 2HB ALA 3 -0.297 1.195 -1.235
21 3HB ALA 3 3HB ALA 3 1.146 0.961 -0.251
22 H SER 4 H SER 4 2.496 -1.911 -1.393
23 HA SER 4 HA SER 4 2.705 -3.133 1.290
24 1HB SER 4 1HB SER 4 4.590 -3.919 -0.869
25 2HB SER 4 2HB SER 4 3.824 -4.906 0.371
26 HG SER 4 HG SER 4 1.878 -4.735 -0.811
27 H TRP 5 H TRP 5 4.536 -2.868 2.514
28 HA TRP 5 HA TRP 5 6.193 -0.569 1.739
29 1HB TRP 5 1HB TRP 5 4.831 -0.904 4.027
30 2HB TRP 5 2HB TRP 5 6.344 -1.684 4.489
31 HD1 TRP 5 HD1 TRP 5 5.182 1.605 2.836
32 HE1 TRP 5 HE1 TRP 5 6.806 3.482 3.565
33 HE3 TRP 5 HE3 TRP 5 8.475 -1.123 5.601
34 HZ2 TRP 5 HZ2 TRP 5 9.203 3.770 5.123
35 HZ3 TRP 5 HZ3 TRP 5 10.411 -0.039 6.697
36 HH2 TRP 5 HH2 TRP 5 10.781 2.403 6.464
37 H HIS 6 H HIS 6 8.434 -0.580 2.441
38 HA HIS 6 HA HIS 6 9.780 -3.087 2.887
39 1HB HIS 6 1HB HIS 6 9.355 -2.231 0.193
40 2HB HIS 6 2HB HIS 6 11.063 -2.003 0.558
41 HD1 HIS 6 HD1 HIS 6 11.974 -4.029 -0.701
42 HD2 HIS 6 HD2 HIS 6 8.967 -5.034 2.006
43 HE1 HIS 6 HE1 HIS 6 11.938 -6.559 -0.576
44 H ARG 7 H ARG 7 10.119 0.241 1.740
45 HA ARG 7 HA ARG 7 11.527 1.243 3.916
46 1HB ARG 7 1HB ARG 7 13.212 -0.269 2.049
47 2HB ARG 7 2HB ARG 7 13.766 1.387 2.282
48 1HG ARG 7 1HG ARG 7 14.272 1.059 4.489
49 2HG ARG 7 2HG ARG 7 12.953 -0.087 4.729
50 1HD ARG 7 1HD ARG 7 14.722 -1.309 2.889
51 2HD ARG 7 2HD ARG 7 15.732 -0.619 4.156
52 HE ARG 7 HE ARG 7 13.463 -2.089 5.171
53 1HH1 ARG 7 1HH1 ARG 7 16.767 -2.320 4.038
54 2HH1 ARG 7 2HH1 ARG 7 17.077 -3.788 4.895
55 1HH2 ARG 7 1HH2 ARG 7 13.911 -4.008 6.272
56 2HH2 ARG 7 2HH2 ARG 7 15.477 -4.738 6.148
57 HA PRO 8 HA PRO 8 10.786 4.845 1.459
58 1HB PRO 8 1HB PRO 8 12.350 6.673 2.746
59 2HB PRO 8 2HB PRO 8 10.835 6.028 3.399
60 1HG PRO 8 1HG PRO 8 13.622 5.446 4.204
61 2HG PRO 8 2HG PRO 8 12.130 5.343 5.151
62 1HD PRO 8 1HD PRO 8 13.532 3.175 3.959
63 2HD PRO 8 2HD PRO 8 11.918 3.116 4.705
64 H ASP 9 H ASP 9 12.414 3.321 0.001
65 HA ASP 9 HA ASP 9 14.622 5.089 -0.868
66 1HB ASP 9 1HB ASP 9 14.330 2.085 -1.058
67 2HB ASP 9 2HB ASP 9 15.572 2.998 -1.916
68 H LYS 10 H LYS 10 14.012 6.226 -2.588
69 HA LYS 10 HA LYS 10 12.700 4.801 -4.810
70 1HB LYS 10 1HB LYS 10 11.802 7.382 -3.536
71 2HB LYS 10 2HB LYS 10 11.393 6.979 -5.203
72 1HG LYS 10 1HG LYS 10 10.821 4.649 -3.719
73 2HG LYS 10 2HG LYS 10 10.217 5.983 -2.739
74 1HD LYS 10 1HD LYS 10 9.597 5.639 -5.686
75 2HD LYS 10 2HD LYS 10 8.534 5.099 -4.384
76 1HE LYS 10 1HE LYS 10 9.516 7.940 -4.425
77 2HE LYS 10 2HE LYS 10 8.154 7.468 -5.441
78 1HZ LYS 10 1HZ LYS 10 7.272 6.410 -3.284
79 2HZ LYS 10 2HZ LYS 10 8.370 7.446 -2.504
80 3HZ LYS 10 3HZ LYS 10 7.140 8.089 -3.484
No H/Q in entry = 80
Start of MODEL 40
1 H1 LEU 1 H1 LEU 1 -2.049 -9.311 -3.629
2 H2 LEU 1 H2 LEU 1 -0.941 -10.540 -3.247
3 H3 LEU 1 H3 LEU 1 -2.068 -10.017 -2.088
4 HA LEU 1 HA LEU 1 -0.991 -8.006 -1.732
5 1HB LEU 1 1HB LEU 1 0.785 -10.384 -2.037
6 2HB LEU 1 2HB LEU 1 1.562 -8.821 -1.779
7 HG LEU 1 HG LEU 1 -0.760 -9.493 -0.033
8 1HD1 LEU 1 1HD1 LEU 1 1.826 -10.981 -0.106
9 2HD1 LEU 1 2HD1 LEU 1 1.195 -10.534 1.478
10 3HD1 LEU 1 3HD1 LEU 1 0.227 -11.532 0.392
11 1HD2 LEU 1 1HD2 LEU 1 1.905 -8.082 0.269
12 2HD2 LEU 1 2HD2 LEU 1 0.298 -7.356 0.272
13 3HD2 LEU 1 3HD2 LEU 1 0.811 -8.366 1.624
14 H GLY 2 H GLY 2 0.184 -6.256 -2.493
15 1HA GLY 2 1HA GLY 2 0.081 -5.420 -5.038
16 2HA GLY 2 2HA GLY 2 1.541 -6.405 -5.067
17 H ALA 3 H ALA 3 0.006 -3.836 -3.125
18 HA ALA 3 HA ALA 3 2.526 -2.342 -3.151
19 1HB ALA 3 1HB ALA 3 0.002 -1.389 -1.834
20 2HB ALA 3 2HB ALA 3 0.154 -1.351 -3.591
21 3HB ALA 3 3HB ALA 3 1.288 -0.445 -2.587
22 H SER 4 H SER 4 3.826 -3.407 -1.689
23 HA SER 4 HA SER 4 2.913 -3.301 1.125
24 1HB SER 4 1HB SER 4 4.760 -5.369 -0.098
25 2HB SER 4 2HB SER 4 4.271 -5.284 1.592
26 HG SER 4 HG SER 4 2.853 -6.091 -0.663
27 H TRP 5 H TRP 5 4.197 -2.367 2.531
28 HA TRP 5 HA TRP 5 6.214 -0.624 1.685
29 1HB TRP 5 1HB TRP 5 4.749 -0.796 3.917
30 2HB TRP 5 2HB TRP 5 6.231 -1.550 4.508
31 HD1 TRP 5 HD1 TRP 5 5.157 1.626 2.605
32 HE1 TRP 5 HE1 TRP 5 6.760 3.543 3.276
33 HE3 TRP 5 HE3 TRP 5 8.340 -0.932 5.647
34 HZ2 TRP 5 HZ2 TRP 5 9.102 3.919 4.901
35 HZ3 TRP 5 HZ3 TRP 5 10.239 0.211 6.742
36 HH2 TRP 5 HH2 TRP 5 10.627 2.633 6.375
37 H HIS 6 H HIS 6 8.411 -0.594 2.125
38 HA HIS 6 HA HIS 6 9.754 -3.077 2.867
39 1HB HIS 6 1HB HIS 6 9.597 -2.012 0.137
40 2HB HIS 6 2HB HIS 6 11.251 -2.247 0.691
41 HD1 HIS 6 HD1 HIS 6 11.954 -4.694 1.355
42 HD2 HIS 6 HD2 HIS 6 8.129 -4.389 -0.275
43 HE1 HIS 6 HE1 HIS 6 11.229 -7.052 0.783
44 H ARG 7 H ARG 7 10.149 0.235 1.674
45 HA ARG 7 HA ARG 7 11.449 1.265 3.908
46 1HB ARG 7 1HB ARG 7 13.216 -0.295 2.175
47 2HB ARG 7 2HB ARG 7 13.761 1.373 2.354
48 1HG ARG 7 1HG ARG 7 14.111 1.165 4.621
49 2HG ARG 7 2HG ARG 7 12.857 -0.060 4.810
50 1HD ARG 7 1HD ARG 7 14.321 -1.681 3.600
51 2HD ARG 7 2HD ARG 7 15.588 -0.459 3.558
52 HE ARG 7 HE ARG 7 14.975 -0.631 6.207
53 1HH1 ARG 7 1HH1 ARG 7 15.813 -2.997 3.768
54 2HH1 ARG 7 2HH1 ARG 7 16.546 -4.076 4.904
55 1HH2 ARG 7 1HH2 ARG 7 15.939 -2.066 7.655
56 2HH2 ARG 7 2HH2 ARG 7 16.616 -3.556 7.086
57 HA PRO 8 HA PRO 8 10.827 4.838 1.388
58 1HB PRO 8 1HB PRO 8 12.298 6.683 2.757
59 2HB PRO 8 2HB PRO 8 10.754 6.028 3.323
60 1HG PRO 8 1HG PRO 8 13.491 5.483 4.299
61 2HG PRO 8 2HG PRO 8 11.944 5.347 5.148
62 1HD PRO 8 1HD PRO 8 13.465 3.215 4.019
63 2HD PRO 8 2HD PRO 8 11.823 3.114 4.697
64 H ASP 9 H ASP 9 12.535 3.332 0.021
65 HA ASP 9 HA ASP 9 14.870 5.022 -0.635
66 1HB ASP 9 1HB ASP 9 15.716 3.000 -1.831
67 2HB ASP 9 2HB ASP 9 15.491 2.738 -0.101
68 H LYS 10 H LYS 10 15.480 4.840 -3.041
69 HA LYS 10 HA LYS 10 13.094 4.855 -4.769
70 1HB LYS 10 1HB LYS 10 15.022 7.121 -4.338
71 2HB LYS 10 2HB LYS 10 14.195 6.931 -5.884
72 1HG LYS 10 1HG LYS 10 12.042 7.123 -4.864
73 2HG LYS 10 2HG LYS 10 12.719 6.955 -3.244
74 1HD LYS 10 1HD LYS 10 13.762 9.102 -3.351
75 2HD LYS 10 2HD LYS 10 13.465 9.235 -5.086
76 1HE LYS 10 1HE LYS 10 10.957 9.052 -4.465
77 2HE LYS 10 2HE LYS 10 11.480 9.427 -2.823
78 1HZ LYS 10 1HZ LYS 10 12.708 11.363 -3.916
79 2HZ LYS 10 2HZ LYS 10 11.701 11.085 -5.254
80 3HZ LYS 10 3HZ LYS 10 11.025 11.488 -3.749
No H/Q in entry = 80
Start of MODEL 41
1 H1 LEU 1 H1 LEU 1 4.596 -3.555 -6.940
2 H2 LEU 1 H2 LEU 1 4.806 -2.930 -8.505
3 H3 LEU 1 H3 LEU 1 6.131 -3.042 -7.452
4 HA LEU 1 HA LEU 1 5.297 -1.352 -6.045
5 1HB LEU 1 1HB LEU 1 5.490 -0.912 -8.965
6 2HB LEU 1 2HB LEU 1 4.668 0.372 -8.078
7 HG LEU 1 HG LEU 1 6.745 0.028 -6.423
8 1HD1 LEU 1 1HD1 LEU 1 7.487 -1.787 -8.228
9 2HD1 LEU 1 2HD1 LEU 1 8.149 -0.364 -9.034
10 3HD1 LEU 1 3HD1 LEU 1 8.677 -0.780 -7.403
11 1HD2 LEU 1 1HD2 LEU 1 5.917 1.987 -8.078
12 2HD2 LEU 1 2HD2 LEU 1 7.450 2.073 -7.209
13 3HD2 LEU 1 3HD2 LEU 1 7.418 1.551 -8.894
14 H GLY 2 H GLY 2 3.589 -0.187 -5.216
15 1HA GLY 2 1HA GLY 2 0.913 -1.042 -6.123
16 2HA GLY 2 2HA GLY 2 1.248 0.670 -5.879
17 H ALA 3 H ALA 3 2.065 -2.286 -4.055
18 HA ALA 3 HA ALA 3 1.101 -0.957 -1.603
19 1HB ALA 3 1HB ALA 3 -0.571 -2.654 -2.671
20 2HB ALA 3 2HB ALA 3 0.545 -3.873 -2.056
21 3HB ALA 3 3HB ALA 3 -0.238 -2.752 -0.942
22 H SER 4 H SER 4 1.522 -3.029 0.154
23 HA SER 4 HA SER 4 3.130 -4.033 1.420
24 1HB SER 4 1HB SER 4 4.643 -5.461 0.376
25 2HB SER 4 2HB SER 4 3.392 -5.301 -0.850
26 HG SER 4 HG SER 4 5.164 -4.834 -1.970
27 H TRP 5 H TRP 5 4.638 -3.305 2.707
28 HA TRP 5 HA TRP 5 6.010 -0.829 1.929
29 1HB TRP 5 1HB TRP 5 4.615 -1.376 4.183
30 2HB TRP 5 2HB TRP 5 6.234 -1.834 4.711
31 HD1 TRP 5 HD1 TRP 5 4.364 1.147 3.156
32 HE1 TRP 5 HE1 TRP 5 5.610 3.313 3.830
33 HE3 TRP 5 HE3 TRP 5 8.365 -0.871 5.566
34 HZ2 TRP 5 HZ2 TRP 5 8.012 4.071 5.220
35 HZ3 TRP 5 HZ3 TRP 5 10.106 0.571 6.558
36 HH2 TRP 5 HH2 TRP 5 9.941 3.040 6.389
37 H HIS 6 H HIS 6 8.130 -0.692 1.679
38 HA HIS 6 HA HIS 6 9.789 -3.031 2.409
39 1HB HIS 6 1HB HIS 6 9.430 -1.775 -0.133
40 2HB HIS 6 2HB HIS 6 11.070 -1.418 0.403
41 HD1 HIS 6 HD1 HIS 6 12.753 -3.247 0.095
42 HD2 HIS 6 HD2 HIS 6 8.849 -4.704 -0.026
43 HE1 HIS 6 HE1 HIS 6 12.923 -5.702 -0.502
44 H ARG 7 H ARG 7 10.131 0.389 1.558
45 HA ARG 7 HA ARG 7 10.867 1.593 3.847
46 1HB ARG 7 1HB ARG 7 13.076 -0.181 2.986
47 2HB ARG 7 2HB ARG 7 13.548 1.479 3.350
48 1HG ARG 7 1HG ARG 7 13.066 1.278 5.575
49 2HG ARG 7 2HG ARG 7 11.693 0.209 5.287
50 1HD ARG 7 1HD ARG 7 13.138 -1.345 6.160
51 2HD ARG 7 2HD ARG 7 13.660 -1.428 4.480
52 HE ARG 7 HE ARG 7 15.074 0.566 6.022
53 1HH1 ARG 7 1HH1 ARG 7 14.944 -2.818 5.133
54 2HH1 ARG 7 2HH1 ARG 7 16.630 -3.075 5.424
55 1HH2 ARG 7 1HH2 ARG 7 17.265 0.187 6.390
56 2HH2 ARG 7 2HH2 ARG 7 17.934 -1.389 6.130
57 HA PRO 8 HA PRO 8 11.455 4.660 0.683
58 1HB PRO 8 1HB PRO 8 11.930 6.819 2.282
59 2HB PRO 8 2HB PRO 8 10.340 6.067 2.079
60 1HG PRO 8 1HG PRO 8 12.145 6.005 4.406
61 2HG PRO 8 2HG PRO 8 10.401 5.723 4.328
62 1HD PRO 8 1HD PRO 8 12.486 3.748 4.481
63 2HD PRO 8 2HD PRO 8 10.739 3.470 4.343
64 H ASP 9 H ASP 9 13.701 3.153 0.793
65 HA ASP 9 HA ASP 9 15.741 4.825 -0.138
66 1HB ASP 9 1HB ASP 9 15.663 5.078 2.578
67 2HB ASP 9 2HB ASP 9 16.796 3.739 2.405
68 H LYS 10 H LYS 10 18.014 3.491 0.238
69 HA LYS 10 HA LYS 10 19.188 1.620 -0.400
70 1HB LYS 10 1HB LYS 10 17.021 0.625 1.307
71 2HB LYS 10 2HB LYS 10 17.586 -0.577 0.149
72 1HG LYS 10 1HG LYS 10 19.156 -0.964 1.770
73 2HG LYS 10 2HG LYS 10 19.968 0.389 0.983
74 1HD LYS 10 1HD LYS 10 18.507 1.845 2.617
75 2HD LYS 10 2HD LYS 10 18.413 0.351 3.551
76 1HE LYS 10 1HE LYS 10 20.955 1.753 2.671
77 2HE LYS 10 2HE LYS 10 20.323 1.677 4.316
78 1HZ LYS 10 1HZ LYS 10 20.420 -0.842 3.971
79 2HZ LYS 10 2HZ LYS 10 21.456 -0.495 2.670
80 3HZ LYS 10 3HZ LYS 10 21.879 -0.020 4.245
No H/Q in entry = 80
Start of MODEL 42
1 H1 LEU 1 H1 LEU 1 4.049 1.675 -5.541
2 H2 LEU 1 H2 LEU 1 4.564 3.243 -5.139
3 H3 LEU 1 H3 LEU 1 5.272 2.428 -6.448
4 HA LEU 1 HA LEU 1 6.389 0.913 -5.070
5 1HB LEU 1 1HB LEU 1 7.103 3.439 -5.108
6 2HB LEU 1 2HB LEU 1 6.561 3.426 -3.429
7 HG LEU 1 HG LEU 1 8.439 1.309 -4.466
8 1HD1 LEU 1 1HD1 LEU 1 9.279 3.725 -4.848
9 2HD1 LEU 1 2HD1 LEU 1 9.357 3.835 -3.089
10 3HD1 LEU 1 3HD1 LEU 1 10.329 2.635 -3.942
11 1HD2 LEU 1 1HD2 LEU 1 7.437 2.310 -1.835
12 2HD2 LEU 1 2HD2 LEU 1 7.763 0.656 -2.355
13 3HD2 LEU 1 3HD2 LEU 1 9.097 1.716 -1.899
14 H GLY 2 H GLY 2 4.966 -0.563 -4.105
15 1HA GLY 2 1HA GLY 2 3.143 -0.836 -2.391
16 2HA GLY 2 2HA GLY 2 4.173 0.125 -1.333
17 H ALA 3 H ALA 3 3.562 -2.988 -2.694
18 HA ALA 3 HA ALA 3 4.382 -5.084 -2.226
19 1HB ALA 3 1HB ALA 3 6.465 -3.985 -3.254
20 2HB ALA 3 2HB ALA 3 6.724 -5.408 -2.246
21 3HB ALA 3 3HB ALA 3 7.036 -3.798 -1.597
22 H SER 4 H SER 4 3.095 -3.666 -0.167
23 HA SER 4 HA SER 4 2.698 -3.783 2.096
24 1HB SER 4 1HB SER 4 4.421 -6.182 1.605
25 2HB SER 4 2HB SER 4 4.054 -5.717 3.263
26 HG SER 4 HG SER 4 2.554 -7.177 1.892
27 H TRP 5 H TRP 5 4.694 -2.031 1.117
28 HA TRP 5 HA TRP 5 6.270 -0.587 1.915
29 1HB TRP 5 1HB TRP 5 4.635 -1.039 4.032
30 2HB TRP 5 2HB TRP 5 6.169 -1.597 4.698
31 HD1 TRP 5 HD1 TRP 5 4.643 1.460 2.965
32 HE1 TRP 5 HE1 TRP 5 5.965 3.561 3.716
33 HE3 TRP 5 HE3 TRP 5 8.281 -0.765 5.732
34 HZ2 TRP 5 HZ2 TRP 5 8.291 4.183 5.299
35 HZ3 TRP 5 HZ3 TRP 5 10.027 0.575 6.849
36 HH2 TRP 5 HH2 TRP 5 10.043 3.046 6.639
37 H HIS 6 H HIS 6 8.293 -0.820 1.471
38 HA HIS 6 HA HIS 6 9.788 -3.130 2.550
39 1HB HIS 6 1HB HIS 6 9.890 -1.666 -0.044
40 2HB HIS 6 2HB HIS 6 11.420 -2.233 0.621
41 HD1 HIS 6 HD1 HIS 6 10.818 -4.902 1.766
42 HD2 HIS 6 HD2 HIS 6 9.035 -3.630 -1.779
43 HE1 HIS 6 HE1 HIS 6 10.074 -6.994 0.548
44 H ARG 7 H ARG 7 10.037 0.280 1.668
45 HA ARG 7 HA ARG 7 10.927 1.466 3.903
46 1HB ARG 7 1HB ARG 7 13.114 -0.216 2.841
47 2HB ARG 7 2HB ARG 7 13.570 1.459 3.158
48 1HG ARG 7 1HG ARG 7 13.156 1.292 5.429
49 2HG ARG 7 2HG ARG 7 11.956 0.016 5.224
50 1HD ARG 7 1HD ARG 7 13.616 -1.642 4.883
51 2HD ARG 7 2HD ARG 7 14.871 -0.442 4.596
52 HE ARG 7 HE ARG 7 13.727 -0.260 7.239
53 1HH1 ARG 7 1HH1 ARG 7 16.095 -1.911 5.259
54 2HH1 ARG 7 2HH1 ARG 7 17.097 -2.329 6.606
55 1HH2 ARG 7 1HH2 ARG 7 15.062 -0.825 8.966
56 2HH2 ARG 7 2HH2 ARG 7 16.519 -1.720 8.687
57 HA PRO 8 HA PRO 8 11.123 4.675 0.862
58 1HB PRO 8 1HB PRO 8 11.923 6.749 2.444
59 2HB PRO 8 2HB PRO 8 10.300 6.043 2.479
60 1HG PRO 8 1HG PRO 8 12.481 5.814 4.455
61 2HG PRO 8 2HG PRO 8 10.737 5.621 4.678
62 1HD PRO 8 1HD PRO 8 12.686 3.541 4.428
63 2HD PRO 8 2HD PRO 8 10.920 3.356 4.512
64 H ASP 9 H ASP 9 13.288 3.140 0.469
65 HA ASP 9 HA ASP 9 15.425 3.118 -0.386
66 1HB ASP 9 1HB ASP 9 14.422 5.091 -1.661
67 2HB ASP 9 2HB ASP 9 15.246 6.128 -0.495
68 H LYS 10 H LYS 10 16.146 2.424 1.736
69 HA LYS 10 HA LYS 10 17.376 4.479 3.424
70 1HB LYS 10 1HB LYS 10 16.083 2.141 4.055
71 2HB LYS 10 2HB LYS 10 17.773 1.651 4.162
72 1HG LYS 10 1HG LYS 10 16.945 4.243 5.421
73 2HG LYS 10 2HG LYS 10 16.558 2.735 6.250
74 1HD LYS 10 1HD LYS 10 18.989 2.078 5.992
75 2HD LYS 10 2HD LYS 10 19.300 3.718 5.420
76 1HE LYS 10 1HE LYS 10 18.201 4.539 7.570
77 2HE LYS 10 2HE LYS 10 18.275 2.870 8.136
78 1HZ LYS 10 1HZ LYS 10 20.696 2.935 7.657
79 2HZ LYS 10 2HZ LYS 10 20.554 4.596 7.345
80 3HZ LYS 10 3HZ LYS 10 20.210 3.992 8.895
No H/Q in entry = 80
Start of MODEL 43
1 H1 LEU 1 H1 LEU 1 -3.606 -0.125 -4.304
2 H2 LEU 1 H2 LEU 1 -4.883 0.972 -4.076
3 H3 LEU 1 H3 LEU 1 -4.611 0.297 -5.608
4 HA LEU 1 HA LEU 1 -2.649 1.512 -5.939
5 1HB LEU 1 1HB LEU 1 -5.114 2.748 -5.489
6 2HB LEU 1 2HB LEU 1 -3.978 3.739 -4.577
7 HG LEU 1 HG LEU 1 -4.203 4.558 -6.890
8 1HD1 LEU 1 1HD1 LEU 1 -1.664 3.571 -5.752
9 2HD1 LEU 1 2HD1 LEU 1 -1.607 3.908 -7.482
10 3HD1 LEU 1 3HD1 LEU 1 -2.086 5.174 -6.351
11 1HD2 LEU 1 1HD2 LEU 1 -3.910 1.698 -7.476
12 2HD2 LEU 1 2HD2 LEU 1 -4.588 2.985 -8.472
13 3HD2 LEU 1 3HD2 LEU 1 -2.849 2.703 -8.462
14 H GLY 2 H GLY 2 -0.754 1.331 -4.920
15 1HA GLY 2 1HA GLY 2 -0.381 2.752 -2.383
16 2HA GLY 2 2HA GLY 2 0.896 2.182 -3.455
17 H ALA 3 H ALA 3 -0.002 1.791 -0.485
18 HA ALA 3 HA ALA 3 0.205 0.146 1.108
19 1HB ALA 3 1HB ALA 3 -1.727 -0.970 0.531
20 2HB ALA 3 2HB ALA 3 -0.540 -2.232 0.200
21 3HB ALA 3 3HB ALA 3 -1.191 -1.265 -1.124
22 H SER 4 H SER 4 1.126 -2.252 1.330
23 HA SER 4 HA SER 4 3.007 -3.561 1.289
24 1HB SER 4 1HB SER 4 3.261 -2.541 -1.549
25 2HB SER 4 2HB SER 4 4.139 -3.907 -0.868
26 HG SER 4 HG SER 4 2.455 -5.042 -1.379
27 H TRP 5 H TRP 5 4.649 -3.043 2.480
28 HA TRP 5 HA TRP 5 6.178 -0.612 1.793
29 1HB TRP 5 1HB TRP 5 4.824 -1.031 4.100
30 2HB TRP 5 2HB TRP 5 6.396 -1.702 4.536
31 HD1 TRP 5 HD1 TRP 5 5.021 1.461 2.813
32 HE1 TRP 5 HE1 TRP 5 6.505 3.465 3.514
33 HE3 TRP 5 HE3 TRP 5 8.442 -0.963 5.698
34 HZ2 TRP 5 HZ2 TRP 5 8.855 3.951 5.099
35 HZ3 TRP 5 HZ3 TRP 5 10.286 0.273 6.791
36 HH2 TRP 5 HH2 TRP 5 10.498 2.727 6.497
37 H HIS 6 H HIS 6 8.405 -0.588 2.310
38 HA HIS 6 HA HIS 6 9.798 -3.097 2.763
39 1HB HIS 6 1HB HIS 6 9.397 -2.118 0.102
40 2HB HIS 6 2HB HIS 6 11.096 -1.885 0.507
41 HD1 HIS 6 HD1 HIS 6 12.340 -3.843 -0.406
42 HD2 HIS 6 HD2 HIS 6 8.741 -4.998 1.352
43 HE1 HIS 6 HE1 HIS 6 12.272 -6.374 -0.507
44 H ARG 7 H ARG 7 10.103 0.272 1.727
45 HA ARG 7 HA ARG 7 11.328 1.345 3.929
46 1HB ARG 7 1HB ARG 7 13.224 -0.287 2.398
47 2HB ARG 7 2HB ARG 7 13.755 1.387 2.569
48 1HG ARG 7 1HG ARG 7 13.796 1.278 4.904
49 2HG ARG 7 2HG ARG 7 12.687 -0.091 4.959
50 1HD ARG 7 1HD ARG 7 14.552 -1.344 5.251
51 2HD ARG 7 2HD ARG 7 14.786 -1.130 3.520
52 HE ARG 7 HE ARG 7 15.970 1.082 4.610
53 1HH1 ARG 7 1HH1 ARG 7 16.285 -2.364 5.141
54 2HH1 ARG 7 2HH1 ARG 7 17.946 -2.255 5.610
55 1HH2 ARG 7 1HH2 ARG 7 18.136 1.179 5.230
56 2HH2 ARG 7 2HH2 ARG 7 18.987 -0.267 5.662
57 HA PRO 8 HA PRO 8 10.903 4.777 1.181
58 1HB PRO 8 1HB PRO 8 12.112 6.721 2.665
59 2HB PRO 8 2HB PRO 8 10.527 6.029 3.040
60 1HG PRO 8 1HG PRO 8 13.111 5.634 4.411
61 2HG PRO 8 2HG PRO 8 11.467 5.438 5.033
62 1HD PRO 8 1HD PRO 8 13.245 3.367 4.174
63 2HD PRO 8 2HD PRO 8 11.545 3.188 4.664
64 H ASP 9 H ASP 9 12.834 3.281 0.130
65 HA ASP 9 HA ASP 9 15.272 4.892 -0.163
66 1HB ASP 9 1HB ASP 9 15.053 2.236 0.074
67 2HB ASP 9 2HB ASP 9 14.899 2.356 -1.679
68 H LYS 10 H LYS 10 16.162 4.872 -2.501
69 HA LYS 10 HA LYS 10 13.981 5.757 -4.295
70 1HB LYS 10 1HB LYS 10 16.859 6.654 -4.070
71 2HB LYS 10 2HB LYS 10 15.826 7.070 -5.439
72 1HG LYS 10 1HG LYS 10 14.960 7.597 -2.596
73 2HG LYS 10 2HG LYS 10 15.931 8.762 -3.495
74 1HD LYS 10 1HD LYS 10 14.079 8.343 -5.358
75 2HD LYS 10 2HD LYS 10 13.107 7.894 -3.955
76 1HE LYS 10 1HE LYS 10 12.786 10.256 -4.327
77 2HE LYS 10 2HE LYS 10 13.792 10.079 -2.889
78 1HZ LYS 10 1HZ LYS 10 14.993 10.392 -5.569
79 2HZ LYS 10 2HZ LYS 10 14.519 11.745 -4.658
80 3HZ LYS 10 3HZ LYS 10 15.694 10.683 -4.048
No H/Q in entry = 80
Start of MODEL 44
1 H1 LEU 1 H1 LEU 1 -1.322 -5.397 -1.572
2 H2 LEU 1 H2 LEU 1 -2.147 -6.651 -2.359
3 H3 LEU 1 H3 LEU 1 -1.652 -6.844 -0.746
4 HA LEU 1 HA LEU 1 0.551 -7.125 -1.285
5 1HB LEU 1 1HB LEU 1 -1.072 -8.224 -3.599
6 2HB LEU 1 2HB LEU 1 0.580 -8.710 -3.220
7 HG LEU 1 HG LEU 1 -0.515 -9.069 -0.795
8 1HD1 LEU 1 1HD1 LEU 1 -2.760 -9.231 -2.797
9 2HD1 LEU 1 2HD1 LEU 1 -2.777 -10.242 -1.353
10 3HD1 LEU 1 3HD1 LEU 1 -2.757 -8.486 -1.199
11 1HD2 LEU 1 1HD2 LEU 1 0.695 -10.746 -2.190
12 2HD2 LEU 1 2HD2 LEU 1 -0.701 -11.442 -1.368
13 3HD2 LEU 1 3HD2 LEU 1 -0.797 -11.043 -3.083
14 H GLY 2 H GLY 2 -1.264 -5.472 -3.800
15 1HA GLY 2 1HA GLY 2 -0.633 -3.960 -5.422
16 2HA GLY 2 2HA GLY 2 0.837 -4.915 -5.592
17 H ALA 3 H ALA 3 -0.300 -3.230 -2.698
18 HA ALA 3 HA ALA 3 2.043 -1.429 -2.906
19 1HB ALA 3 1HB ALA 3 -0.337 -0.772 -1.209
20 2HB ALA 3 2HB ALA 3 -0.407 -0.483 -2.948
21 3HB ALA 3 3HB ALA 3 0.827 0.313 -1.969
22 H SER 4 H SER 4 3.489 -2.674 -1.755
23 HA SER 4 HA SER 4 2.829 -3.041 1.106
24 1HB SER 4 1HB SER 4 4.429 -4.889 -0.681
25 2HB SER 4 2HB SER 4 4.357 -5.026 1.074
26 HG SER 4 HG SER 4 2.767 -6.204 -0.448
27 H TRP 5 H TRP 5 4.242 -2.331 2.526
28 HA TRP 5 HA TRP 5 6.244 -0.505 1.720
29 1HB TRP 5 1HB TRP 5 4.851 -0.809 3.987
30 2HB TRP 5 2HB TRP 5 6.330 -1.645 4.463
31 HD1 TRP 5 HD1 TRP 5 5.302 1.695 2.827
32 HE1 TRP 5 HE1 TRP 5 6.977 3.510 3.598
33 HE3 TRP 5 HE3 TRP 5 8.467 -1.169 5.603
34 HZ2 TRP 5 HZ2 TRP 5 9.360 3.700 5.191
35 HZ3 TRP 5 HZ3 TRP 5 10.423 -0.164 6.736
36 HH2 TRP 5 HH2 TRP 5 10.876 2.267 6.536
37 H HIS 6 H HIS 6 8.471 -0.593 2.548
38 HA HIS 6 HA HIS 6 9.766 -3.094 3.009
39 1HB HIS 6 1HB HIS 6 9.311 -2.393 0.286
40 2HB HIS 6 2HB HIS 6 11.024 -2.135 0.602
41 HD1 HIS 6 HD1 HIS 6 12.018 -4.224 -0.440
42 HD2 HIS 6 HD2 HIS 6 8.881 -5.085 2.165
43 HE1 HIS 6 HE1 HIS 6 11.977 -6.743 -0.180
44 H ARG 7 H ARG 7 10.117 0.197 1.766
45 HA ARG 7 HA ARG 7 11.636 1.200 3.872
46 1HB ARG 7 1HB ARG 7 13.217 -0.315 1.917
47 2HB ARG 7 2HB ARG 7 13.791 1.336 2.140
48 1HG ARG 7 1HG ARG 7 14.416 0.975 4.309
49 2HG ARG 7 2HG ARG 7 13.084 -0.136 4.619
50 1HD ARG 7 1HD ARG 7 15.353 -1.221 4.627
51 2HD ARG 7 2HD ARG 7 14.225 -1.935 3.491
52 HE ARG 7 HE ARG 7 16.543 -0.239 2.822
53 1HH1 ARG 7 1HH1 ARG 7 13.844 -2.198 1.717
54 2HH1 ARG 7 2HH1 ARG 7 14.482 -2.353 0.121
55 1HH2 ARG 7 1HH2 ARG 7 17.311 -0.472 0.728
56 2HH2 ARG 7 2HH2 ARG 7 16.415 -1.385 -0.438
57 HA PRO 8 HA PRO 8 10.723 4.762 1.402
58 1HB PRO 8 1HB PRO 8 12.082 6.656 2.816
59 2HB PRO 8 2HB PRO 8 10.593 5.880 3.372
60 1HG PRO 8 1HG PRO 8 13.358 5.512 4.332
61 2HG PRO 8 2HG PRO 8 11.827 5.204 5.164
62 1HD PRO 8 1HD PRO 8 13.537 3.275 3.904
63 2HD PRO 8 2HD PRO 8 11.950 2.987 4.653
64 H ASP 9 H ASP 9 12.695 3.325 0.118
65 HA ASP 9 HA ASP 9 14.366 3.515 -1.455
66 1HB ASP 9 1HB ASP 9 12.831 5.491 -2.081
67 2HB ASP 9 2HB ASP 9 14.038 6.505 -1.290
68 H LYS 10 H LYS 10 16.576 4.281 -1.811
69 HA LYS 10 HA LYS 10 17.976 5.879 0.060
70 1HB LYS 10 1HB LYS 10 17.673 3.013 0.727
71 2HB LYS 10 2HB LYS 10 19.326 3.625 0.796
72 1HG LYS 10 1HG LYS 10 18.003 5.647 2.051
73 2HG LYS 10 2HG LYS 10 16.997 4.274 2.511
74 1HD LYS 10 1HD LYS 10 19.276 3.113 3.061
75 2HD LYS 10 2HD LYS 10 19.907 4.760 3.097
76 1HE LYS 10 1HE LYS 10 17.435 3.977 4.645
77 2HE LYS 10 2HE LYS 10 19.051 3.797 5.327
78 1HZ LYS 10 1HZ LYS 10 19.317 6.237 4.570
79 2HZ LYS 10 2HZ LYS 10 17.618 6.254 4.568
80 3HZ LYS 10 3HZ LYS 10 18.465 5.902 5.998
No H/Q in entry = 80
Start of MODEL 45
1 H1 LEU 1 H1 LEU 1 4.164 2.300 -3.787
2 H2 LEU 1 H2 LEU 1 5.330 3.513 -4.013
3 H3 LEU 1 H3 LEU 1 4.134 3.695 -2.832
4 HA LEU 1 HA LEU 1 3.463 5.056 -4.573
5 1HB LEU 1 1HB LEU 1 3.176 4.069 -6.911
6 2HB LEU 1 2HB LEU 1 4.818 4.395 -6.390
7 HG LEU 1 HG LEU 1 4.482 2.208 -7.608
8 1HD1 LEU 1 1HD1 LEU 1 6.211 2.812 -5.623
9 2HD1 LEU 1 2HD1 LEU 1 5.445 1.377 -4.944
10 3HD1 LEU 1 3HD1 LEU 1 6.235 1.293 -6.514
11 1HD2 LEU 1 1HD2 LEU 1 2.272 1.732 -6.374
12 2HD2 LEU 1 2HD2 LEU 1 3.371 0.380 -6.627
13 3HD2 LEU 1 3HD2 LEU 1 3.282 1.156 -5.050
14 H GLY 2 H GLY 2 2.303 3.017 -2.712
15 1HA GLY 2 1HA GLY 2 -0.011 1.923 -4.027
16 2HA GLY 2 2HA GLY 2 -0.375 3.379 -3.103
17 H ALA 3 H ALA 3 0.944 0.108 -2.900
18 HA ALA 3 HA ALA 3 0.513 0.145 0.022
19 1HB ALA 3 1HB ALA 3 -1.255 -1.082 -1.618
20 2HB ALA 3 2HB ALA 3 -0.095 -2.390 -1.384
21 3HB ALA 3 3HB ALA 3 -0.885 -1.652 0.009
22 H SER 4 H SER 4 1.273 -2.257 0.760
23 HA SER 4 HA SER 4 3.087 -3.587 1.201
24 1HB SER 4 1HB SER 4 2.770 -3.780 -1.496
25 2HB SER 4 2HB SER 4 4.407 -3.137 -1.407
26 HG SER 4 HG SER 4 4.905 -5.142 -1.003
27 H TRP 5 H TRP 5 4.646 -3.037 2.483
28 HA TRP 5 HA TRP 5 6.217 -0.630 1.825
29 1HB TRP 5 1HB TRP 5 4.734 -1.018 4.055
30 2HB TRP 5 2HB TRP 5 6.279 -1.678 4.597
31 HD1 TRP 5 HD1 TRP 5 4.894 1.473 2.886
32 HE1 TRP 5 HE1 TRP 5 6.373 3.485 3.581
33 HE3 TRP 5 HE3 TRP 5 8.403 -0.952 5.663
34 HZ2 TRP 5 HZ2 TRP 5 8.754 3.974 5.121
35 HZ3 TRP 5 HZ3 TRP 5 10.254 0.286 6.730
36 HH2 TRP 5 HH2 TRP 5 10.438 2.747 6.467
37 H HIS 6 H HIS 6 8.370 -0.620 1.942
38 HA HIS 6 HA HIS 6 9.795 -3.094 2.657
39 1HB HIS 6 1HB HIS 6 9.668 -1.770 0.025
40 2HB HIS 6 2HB HIS 6 11.306 -2.081 0.593
41 HD1 HIS 6 HD1 HIS 6 11.717 -4.663 1.434
42 HD2 HIS 6 HD2 HIS 6 8.433 -4.001 -1.045
43 HE1 HIS 6 HE1 HIS 6 11.048 -6.926 0.511
44 H ARG 7 H ARG 7 10.110 0.292 1.683
45 HA ARG 7 HA ARG 7 11.208 1.366 3.954
46 1HB ARG 7 1HB ARG 7 13.186 -0.252 2.515
47 2HB ARG 7 2HB ARG 7 13.699 1.425 2.708
48 1HG ARG 7 1HG ARG 7 13.629 1.319 5.040
49 2HG ARG 7 2HG ARG 7 12.534 -0.065 5.043
50 1HD ARG 7 1HD ARG 7 14.338 -1.489 4.138
51 2HD ARG 7 2HD ARG 7 15.431 -0.109 4.151
52 HE ARG 7 HE ARG 7 14.563 -0.261 6.737
53 1HH1 ARG 7 1HH1 ARG 7 16.001 -2.552 4.515
54 2HH1 ARG 7 2HH1 ARG 7 16.768 -3.460 5.772
55 1HH2 ARG 7 1HH2 ARG 7 15.577 -1.471 8.343
56 2HH2 ARG 7 2HH2 ARG 7 16.532 -2.854 7.923
57 HA PRO 8 HA PRO 8 10.931 4.821 1.214
58 1HB PRO 8 1HB PRO 8 12.298 6.718 2.620
59 2HB PRO 8 2HB PRO 8 10.686 6.130 3.053
60 1HG PRO 8 1HG PRO 8 13.297 5.565 4.333
61 2HG PRO 8 2HG PRO 8 11.674 5.558 5.037
62 1HD PRO 8 1HD PRO 8 13.172 3.283 4.251
63 2HD PRO 8 2HD PRO 8 11.452 3.309 4.692
64 H ASP 9 H ASP 9 12.723 3.203 0.122
65 HA ASP 9 HA ASP 9 14.495 4.912 -1.289
66 1HB ASP 9 1HB ASP 9 15.581 3.447 1.051
67 2HB ASP 9 2HB ASP 9 16.527 3.338 -0.434
68 H LYS 10 H LYS 10 16.090 3.474 -2.631
69 HA LYS 10 HA LYS 10 15.269 0.748 -3.079
70 1HB LYS 10 1HB LYS 10 13.607 2.500 -4.287
71 2HB LYS 10 2HB LYS 10 14.858 2.377 -5.525
72 1HG LYS 10 1HG LYS 10 14.661 -0.172 -5.229
73 2HG LYS 10 2HG LYS 10 13.167 0.165 -4.356
74 1HD LYS 10 1HD LYS 10 12.154 0.155 -6.381
75 2HD LYS 10 2HD LYS 10 12.909 1.728 -6.634
76 1HE LYS 10 1HE LYS 10 14.401 -0.818 -7.252
77 2HE LYS 10 2HE LYS 10 13.295 -0.109 -8.428
78 1HZ LYS 10 1HZ LYS 10 15.540 1.348 -7.144
79 2HZ LYS 10 2HZ LYS 10 15.611 0.644 -8.688
80 3HZ LYS 10 3HZ LYS 10 14.536 1.921 -8.388
No H/Q in entry = 80
Start of MODEL 46
1 H1 LEU 1 H1 LEU 1 -3.558 -4.916 1.654
2 H2 LEU 1 H2 LEU 1 -4.761 -5.984 2.203
3 H3 LEU 1 H3 LEU 1 -3.322 -6.594 1.545
4 HA LEU 1 HA LEU 1 -5.086 -6.799 -0.061
5 1HB LEU 1 1HB LEU 1 -6.090 -4.671 -0.962
6 2HB LEU 1 2HB LEU 1 -6.557 -5.031 0.700
7 HG LEU 1 HG LEU 1 -4.097 -3.399 0.350
8 1HD1 LEU 1 1HD1 LEU 1 -6.878 -2.433 -0.340
9 2HD1 LEU 1 2HD1 LEU 1 -5.600 -1.333 0.175
10 3HD1 LEU 1 3HD1 LEU 1 -5.407 -2.280 -1.300
11 1HD2 LEU 1 1HD2 LEU 1 -5.522 -4.162 2.490
12 2HD2 LEU 1 2HD2 LEU 1 -4.676 -2.615 2.444
13 3HD2 LEU 1 3HD2 LEU 1 -6.406 -2.684 2.107
14 H GLY 2 H GLY 2 -2.764 -7.357 -0.596
15 1HA GLY 2 1HA GLY 2 -2.033 -6.091 -3.044
16 2HA GLY 2 2HA GLY 2 -1.116 -7.344 -2.212
17 H ALA 3 H ALA 3 0.625 -5.865 -3.145
18 HA ALA 3 HA ALA 3 2.355 -4.397 -2.786
19 1HB ALA 3 1HB ALA 3 -0.028 -2.882 -1.845
20 2HB ALA 3 2HB ALA 3 1.156 -2.465 -3.083
21 3HB ALA 3 3HB ALA 3 1.557 -2.266 -1.377
22 H SER 4 H SER 4 3.894 -3.780 -1.224
23 HA SER 4 HA SER 4 3.349 -4.415 1.584
24 1HB SER 4 1HB SER 4 5.612 -5.726 1.531
25 2HB SER 4 2HB SER 4 4.128 -6.543 1.050
26 HG SER 4 HG SER 4 5.226 -6.905 -0.715
27 H TRP 5 H TRP 5 4.685 -3.411 3.012
28 HA TRP 5 HA TRP 5 5.952 -1.020 2.114
29 1HB TRP 5 1HB TRP 5 4.844 -1.774 4.448
30 2HB TRP 5 2HB TRP 5 6.545 -2.039 4.828
31 HD1 TRP 5 HD1 TRP 5 4.450 0.757 3.134
32 HE1 TRP 5 HE1 TRP 5 5.386 3.031 3.919
33 HE3 TRP 5 HE3 TRP 5 8.268 -0.854 6.075
34 HZ2 TRP 5 HZ2 TRP 5 7.495 4.028 5.592
35 HZ3 TRP 5 HZ3 TRP 5 9.724 0.763 7.269
36 HH2 TRP 5 HH2 TRP 5 9.345 3.202 7.025
37 H HIS 6 H HIS 6 7.961 -0.668 1.536
38 HA HIS 6 HA HIS 6 9.986 -2.767 2.043
39 1HB HIS 6 1HB HIS 6 9.124 -1.487 -0.398
40 2HB HIS 6 2HB HIS 6 10.833 -1.165 -0.128
41 HD1 HIS 6 HD1 HIS 6 12.326 -2.938 -1.024
42 HD2 HIS 6 HD2 HIS 6 8.606 -4.485 0.045
43 HE1 HIS 6 HE1 HIS 6 12.379 -5.402 -1.613
44 H ARG 7 H ARG 7 9.161 0.524 2.514
45 HA ARG 7 HA ARG 7 10.202 2.111 3.843
46 1HB ARG 7 1HB ARG 7 12.813 0.600 3.621
47 2HB ARG 7 2HB ARG 7 12.376 1.841 4.787
48 1HG ARG 7 1HG ARG 7 11.259 0.390 6.113
49 2HG ARG 7 2HG ARG 7 10.567 -0.487 4.752
50 1HD ARG 7 1HD ARG 7 13.476 -0.818 4.999
51 2HD ARG 7 2HD ARG 7 12.582 -1.420 6.391
52 HE ARG 7 HE ARG 7 12.594 -2.545 3.732
53 1HH1 ARG 7 1HH1 ARG 7 10.764 -2.210 6.697
54 2HH1 ARG 7 2HH1 ARG 7 9.852 -3.656 6.432
55 1HH2 ARG 7 1HH2 ARG 7 11.384 -4.424 3.424
56 2HH2 ARG 7 2HH2 ARG 7 10.196 -4.899 4.594
57 HA PRO 8 HA PRO 8 11.969 4.344 0.453
58 1HB PRO 8 1HB PRO 8 12.555 6.683 1.726
59 2HB PRO 8 2HB PRO 8 10.916 6.173 1.293
60 1HG PRO 8 1HG PRO 8 12.207 6.263 3.951
61 2HG PRO 8 2HG PRO 8 10.491 6.348 3.529
62 1HD PRO 8 1HD PRO 8 11.895 4.069 4.509
63 2HD PRO 8 2HD PRO 8 10.228 4.112 3.894
64 H ASP 9 H ASP 9 13.807 2.545 1.374
65 HA ASP 9 HA ASP 9 16.061 2.096 1.313
66 1HB ASP 9 1HB ASP 9 15.890 4.065 -0.446
67 2HB ASP 9 2HB ASP 9 16.749 4.961 0.806
68 H LYS 10 H LYS 10 17.577 1.913 2.855
69 HA LYS 10 HA LYS 10 17.157 3.330 5.343
70 1HB LYS 10 1HB LYS 10 19.317 1.335 4.617
71 2HB LYS 10 2HB LYS 10 18.869 1.853 6.242
72 1HG LYS 10 1HG LYS 10 17.022 0.518 6.297
73 2HG LYS 10 2HG LYS 10 16.622 0.835 4.608
74 1HD LYS 10 1HD LYS 10 18.876 -0.604 4.255
75 2HD LYS 10 2HD LYS 10 18.331 -1.299 5.782
76 1HE LYS 10 1HE LYS 10 16.122 -1.765 4.789
77 2HE LYS 10 2HE LYS 10 16.657 -1.061 3.263
78 1HZ LYS 10 1HZ LYS 10 18.558 -2.768 3.475
79 2HZ LYS 10 2HZ LYS 10 17.517 -3.564 4.552
80 3HZ LYS 10 3HZ LYS 10 17.032 -3.296 2.946
No H/Q in entry = 80
Start of MODEL 47
1 H1 LEU 1 H1 LEU 1 -1.057 -0.209 4.219
2 H2 LEU 1 H2 LEU 1 -2.442 -0.928 4.892
3 H3 LEU 1 H3 LEU 1 -1.896 -1.404 3.355
4 HA LEU 1 HA LEU 1 -3.698 -0.015 2.905
5 1HB LEU 1 1HB LEU 1 -3.607 0.867 5.346
6 2HB LEU 1 2HB LEU 1 -2.544 2.118 4.699
7 HG LEU 1 HG LEU 1 -4.498 2.263 2.866
8 1HD1 LEU 1 1HD1 LEU 1 -5.850 1.320 5.413
9 2HD1 LEU 1 2HD1 LEU 1 -6.688 2.027 4.032
10 3HD1 LEU 1 3HD1 LEU 1 -5.852 0.485 3.859
11 1HD2 LEU 1 1HD2 LEU 1 -4.276 3.536 5.592
12 2HD2 LEU 1 2HD2 LEU 1 -3.864 4.223 4.021
13 3HD2 LEU 1 3HD2 LEU 1 -5.555 4.010 4.475
14 H GLY 2 H GLY 2 -2.786 0.059 0.883
15 1HA GLY 2 1HA GLY 2 -1.126 2.426 0.316
16 2HA GLY 2 2HA GLY 2 -2.110 1.556 -0.857
17 H ALA 3 H ALA 3 -1.416 -0.691 -1.357
18 HA ALA 3 HA ALA 3 0.170 -2.159 -2.143
19 1HB ALA 3 1HB ALA 3 1.056 0.251 -2.938
20 2HB ALA 3 2HB ALA 3 1.962 -1.234 -3.228
21 3HB ALA 3 3HB ALA 3 2.384 -0.195 -1.867
22 H SER 4 H SER 4 2.790 -2.615 -1.576
23 HA SER 4 HA SER 4 2.692 -3.232 1.300
24 1HB SER 4 1HB SER 4 3.229 -4.883 -0.827
25 2HB SER 4 2HB SER 4 4.850 -4.437 -0.304
26 HG SER 4 HG SER 4 4.545 -5.467 1.528
27 H TRP 5 H TRP 5 4.537 -2.925 2.592
28 HA TRP 5 HA TRP 5 6.173 -0.654 1.703
29 1HB TRP 5 1HB TRP 5 4.720 -0.847 3.940
30 2HB TRP 5 2HB TRP 5 6.213 -1.577 4.530
31 HD1 TRP 5 HD1 TRP 5 5.069 1.592 2.658
32 HE1 TRP 5 HE1 TRP 5 6.642 3.532 3.331
33 HE3 TRP 5 HE3 TRP 5 8.335 -0.934 5.640
34 HZ2 TRP 5 HZ2 TRP 5 8.990 3.939 4.932
35 HZ3 TRP 5 HZ3 TRP 5 10.222 0.237 6.726
36 HH2 TRP 5 HH2 TRP 5 10.558 2.670 6.378
37 H HIS 6 H HIS 6 8.383 -0.593 2.060
38 HA HIS 6 HA HIS 6 9.751 -3.071 2.823
39 1HB HIS 6 1HB HIS 6 9.501 -2.158 0.102
40 2HB HIS 6 2HB HIS 6 11.187 -2.029 0.594
41 HD1 HIS 6 HD1 HIS 6 12.268 -4.086 -0.338
42 HD2 HIS 6 HD2 HIS 6 8.649 -4.958 1.536
43 HE1 HIS 6 HE1 HIS 6 12.054 -6.609 -0.334
44 H ARG 7 H ARG 7 10.142 0.257 1.672
45 HA ARG 7 HA ARG 7 11.385 1.308 3.913
46 1HB ARG 7 1HB ARG 7 13.216 -0.291 2.278
47 2HB ARG 7 2HB ARG 7 13.762 1.376 2.461
48 1HG ARG 7 1HG ARG 7 13.983 1.201 4.759
49 2HG ARG 7 2HG ARG 7 12.758 -0.060 4.888
50 1HD ARG 7 1HD ARG 7 14.240 -1.743 4.406
51 2HD ARG 7 2HD ARG 7 15.195 -0.734 3.325
52 HE ARG 7 HE ARG 7 16.559 -0.235 5.121
53 1HH1 ARG 7 1HH1 ARG 7 13.460 -1.337 6.316
54 2HH1 ARG 7 2HH1 ARG 7 13.961 -1.309 7.971
55 1HH2 ARG 7 1HH2 ARG 7 17.171 -0.209 7.291
56 2HH2 ARG 7 2HH2 ARG 7 16.044 -0.676 8.521
57 HA PRO 8 HA PRO 8 10.887 4.818 1.272
58 1HB PRO 8 1HB PRO 8 12.212 6.708 2.727
59 2HB PRO 8 2HB PRO 8 10.640 6.031 3.178
60 1HG PRO 8 1HG PRO 8 13.294 5.560 4.384
61 2HG PRO 8 2HG PRO 8 11.686 5.387 5.100
62 1HD PRO 8 1HD PRO 8 13.362 3.295 4.103
63 2HD PRO 8 2HD PRO 8 11.687 3.143 4.680
64 H ASP 9 H ASP 9 12.737 3.311 0.086
65 HA ASP 9 HA ASP 9 14.817 5.247 -0.725
66 1HB ASP 9 1HB ASP 9 15.193 2.300 -0.155
67 2HB ASP 9 2HB ASP 9 16.358 3.273 -1.055
68 H LYS 10 H LYS 10 15.928 4.280 -2.815
69 HA LYS 10 HA LYS 10 13.795 4.022 -4.760
70 1HB LYS 10 1HB LYS 10 16.151 5.285 -4.901
71 2HB LYS 10 2HB LYS 10 16.643 3.729 -5.569
72 1HG LYS 10 1HG LYS 10 14.329 4.077 -6.920
73 2HG LYS 10 2HG LYS 10 14.784 5.764 -6.682
74 1HD LYS 10 1HD LYS 10 16.047 5.450 -8.549
75 2HD LYS 10 2HD LYS 10 17.181 4.682 -7.440
76 1HE LYS 10 1HE LYS 10 16.858 3.120 -9.218
77 2HE LYS 10 2HE LYS 10 15.909 2.506 -7.865
78 1HZ LYS 10 1HZ LYS 10 14.032 3.889 -8.917
79 2HZ LYS 10 2HZ LYS 10 14.983 3.844 -10.321
80 3HZ LYS 10 3HZ LYS 10 14.438 2.396 -9.619
No H/Q in entry = 80
Start of MODEL 48
1 H1 LEU 1 H1 LEU 1 -7.779 -3.729 -2.848
2 H2 LEU 1 H2 LEU 1 -8.283 -4.080 -1.264
3 H3 LEU 1 H3 LEU 1 -7.621 -2.558 -1.631
4 HA LEU 1 HA LEU 1 -5.911 -3.729 -0.551
5 1HB LEU 1 1HB LEU 1 -6.809 -5.981 -2.354
6 2HB LEU 1 2HB LEU 1 -5.230 -5.999 -1.568
7 HG LEU 1 HG LEU 1 -7.684 -5.440 0.070
8 1HD1 LEU 1 1HD1 LEU 1 -6.876 -8.032 -1.173
9 2HD1 LEU 1 2HD1 LEU 1 -7.424 -8.065 0.502
10 3HD1 LEU 1 3HD1 LEU 1 -8.484 -7.440 -0.760
11 1HD2 LEU 1 1HD2 LEU 1 -5.176 -5.308 0.804
12 2HD2 LEU 1 2HD2 LEU 1 -6.327 -6.128 1.860
13 3HD2 LEU 1 3HD2 LEU 1 -5.264 -7.070 0.816
14 H GLY 2 H GLY 2 -3.855 -3.254 -1.163
15 1HA GLY 2 1HA GLY 2 -3.478 -2.206 -3.857
16 2HA GLY 2 2HA GLY 2 -2.451 -3.572 -3.424
17 H ALA 3 H ALA 3 -1.069 -3.336 -1.529
18 HA ALA 3 HA ALA 3 0.390 -0.921 -1.534
19 1HB ALA 3 1HB ALA 3 -1.254 -1.301 0.977
20 2HB ALA 3 2HB ALA 3 -0.139 0.018 0.619
21 3HB ALA 3 3HB ALA 3 -1.648 -0.132 -0.284
22 H SER 4 H SER 4 2.376 -1.304 -0.742
23 HA SER 4 HA SER 4 2.801 -3.304 1.332
24 1HB SER 4 1HB SER 4 4.704 -4.198 -0.361
25 2HB SER 4 2HB SER 4 3.107 -4.928 -0.243
26 HG SER 4 HG SER 4 2.451 -3.669 -1.987
27 H TRP 5 H TRP 5 4.587 -2.924 2.515
28 HA TRP 5 HA TRP 5 6.213 -0.608 1.695
29 1HB TRP 5 1HB TRP 5 4.780 -0.812 3.961
30 2HB TRP 5 2HB TRP 5 6.287 -1.548 4.511
31 HD1 TRP 5 HD1 TRP 5 5.156 1.597 2.594
32 HE1 TRP 5 HE1 TRP 5 6.740 3.542 3.236
33 HE3 TRP 5 HE3 TRP 5 8.366 -0.883 5.666
34 HZ2 TRP 5 HZ2 TRP 5 9.079 3.965 4.854
35 HZ3 TRP 5 HZ3 TRP 5 10.254 0.294 6.747
36 HH2 TRP 5 HH2 TRP 5 10.617 2.715 6.346
37 H HIS 6 H HIS 6 8.424 -0.583 2.190
38 HA HIS 6 HA HIS 6 9.758 -3.078 2.882
39 1HB HIS 6 1HB HIS 6 9.483 -2.195 0.148
40 2HB HIS 6 2HB HIS 6 11.179 -2.097 0.620
41 HD1 HIS 6 HD1 HIS 6 12.438 -4.238 0.430
42 HD2 HIS 6 HD2 HIS 6 8.351 -4.908 0.904
43 HE1 HIS 6 HE1 HIS 6 12.103 -6.744 0.277
44 H ARG 7 H ARG 7 10.157 0.229 1.682
45 HA ARG 7 HA ARG 7 11.457 1.266 3.907
46 1HB ARG 7 1HB ARG 7 13.225 -0.331 2.235
47 2HB ARG 7 2HB ARG 7 13.759 1.349 2.297
48 1HG ARG 7 1HG ARG 7 13.912 1.326 4.668
49 2HG ARG 7 2HG ARG 7 12.997 -0.175 4.790
50 1HD ARG 7 1HD ARG 7 14.791 -1.485 4.119
51 2HD ARG 7 2HD ARG 7 15.544 -0.175 3.216
52 HE ARG 7 HE ARG 7 16.676 0.419 5.146
53 1HH1 ARG 7 1HH1 ARG 7 13.931 -1.585 5.989
54 2HH1 ARG 7 2HH1 ARG 7 14.373 -1.683 7.658
55 1HH2 ARG 7 1HH2 ARG 7 17.213 0.264 7.333
56 2HH2 ARG 7 2HH2 ARG 7 16.214 -0.646 8.415
57 HA PRO 8 HA PRO 8 10.816 4.813 1.359
58 1HB PRO 8 1HB PRO 8 12.226 6.684 2.758
59 2HB PRO 8 2HB PRO 8 10.683 6.000 3.292
60 1HG PRO 8 1HG PRO 8 13.405 5.513 4.332
61 2HG PRO 8 2HG PRO 8 11.841 5.327 5.139
62 1HD PRO 8 1HD PRO 8 13.453 3.251 4.016
63 2HD PRO 8 2HD PRO 8 11.815 3.091 4.683
64 H ASP 9 H ASP 9 12.572 3.337 0.026
65 HA ASP 9 HA ASP 9 14.481 5.308 -1.018
66 1HB ASP 9 1HB ASP 9 15.535 3.577 0.667
67 2HB ASP 9 2HB ASP 9 15.429 2.484 -0.714
68 H LYS 10 H LYS 10 14.241 5.452 -3.137
69 HA LYS 10 HA LYS 10 13.713 4.952 -5.316
70 1HB LYS 10 1HB LYS 10 15.317 2.890 -4.467
71 2HB LYS 10 2HB LYS 10 13.884 2.023 -5.017
72 1HG LYS 10 1HG LYS 10 14.979 2.193 -7.036
73 2HG LYS 10 2HG LYS 10 14.127 3.737 -7.068
74 1HD LYS 10 1HD LYS 10 16.347 4.348 -7.556
75 2HD LYS 10 2HD LYS 10 16.218 4.661 -5.824
76 1HE LYS 10 1HE LYS 10 17.444 2.747 -5.255
77 2HE LYS 10 2HE LYS 10 17.132 1.968 -6.807
78 1HZ LYS 10 1HZ LYS 10 18.432 3.998 -7.724
79 2HZ LYS 10 2HZ LYS 10 19.055 4.090 -6.146
80 3HZ LYS 10 3HZ LYS 10 19.281 2.683 -7.065
No H/Q in entry = 80
Start of MODEL 49
1 H1 LEU 1 H1 LEU 1 -4.331 -9.748 1.831
2 H2 LEU 1 H2 LEU 1 -3.107 -10.898 1.574
3 H3 LEU 1 H3 LEU 1 -3.076 -9.918 2.959
4 HA LEU 1 HA LEU 1 -1.557 -8.809 1.704
5 1HB LEU 1 1HB LEU 1 -1.790 -8.611 -0.785
6 2HB LEU 1 2HB LEU 1 -1.656 -10.275 -0.225
7 HG LEU 1 HG LEU 1 -4.412 -9.740 -0.148
8 1HD1 LEU 1 1HD1 LEU 1 -3.490 -7.745 -1.699
9 2HD1 LEU 1 2HD1 LEU 1 -3.599 -9.013 -2.919
10 3HD1 LEU 1 3HD1 LEU 1 -5.032 -8.543 -2.007
11 1HD2 LEU 1 1HD2 LEU 1 -3.177 -11.831 -0.849
12 2HD2 LEU 1 2HD2 LEU 1 -4.532 -11.408 -1.894
13 3HD2 LEU 1 3HD2 LEU 1 -2.880 -11.062 -2.407
14 H GLY 2 H GLY 2 -2.039 -6.895 2.641
15 1HA GLY 2 1HA GLY 2 -3.843 -5.236 3.142
16 2HA GLY 2 2HA GLY 2 -4.219 -5.297 1.422
17 H ALA 3 H ALA 3 -2.094 -4.053 3.864
18 HA ALA 3 HA ALA 3 -1.269 -1.855 2.276
19 1HB ALA 3 1HB ALA 3 -0.464 -2.947 4.947
20 2HB ALA 3 2HB ALA 3 0.531 -1.703 4.190
21 3HB ALA 3 3HB ALA 3 -1.166 -1.380 4.545
22 H SER 4 H SER 4 1.268 -1.384 2.310
23 HA SER 4 HA SER 4 2.890 -3.682 1.608
24 1HB SER 4 1HB SER 4 2.250 -1.612 -0.502
25 2HB SER 4 2HB SER 4 3.392 -2.943 -0.667
26 HG SER 4 HG SER 4 1.629 -4.371 -0.341
27 H TRP 5 H TRP 5 4.996 -3.292 1.961
28 HA TRP 5 HA TRP 5 6.122 -0.663 1.802
29 1HB TRP 5 1HB TRP 5 4.864 -1.108 4.162
30 2HB TRP 5 2HB TRP 5 6.471 -1.738 4.535
31 HD1 TRP 5 HD1 TRP 5 5.039 1.328 2.713
32 HE1 TRP 5 HE1 TRP 5 6.461 3.398 3.371
33 HE3 TRP 5 HE3 TRP 5 8.423 -0.907 5.763
34 HZ2 TRP 5 HZ2 TRP 5 8.767 3.989 4.996
35 HZ3 TRP 5 HZ3 TRP 5 10.222 0.403 6.858
36 HH2 TRP 5 HH2 TRP 5 10.398 2.847 6.478
37 H HIS 6 H HIS 6 8.374 -0.594 2.371
38 HA HIS 6 HA HIS 6 9.816 -3.086 2.710
39 1HB HIS 6 1HB HIS 6 9.356 -2.040 0.080
40 2HB HIS 6 2HB HIS 6 11.059 -1.805 0.466
41 HD1 HIS 6 HD1 HIS 6 11.789 -3.707 -1.159
42 HD2 HIS 6 HD2 HIS 6 9.252 -4.983 1.894
43 HE1 HIS 6 HE1 HIS 6 11.874 -6.239 -1.167
44 H ARG 7 H ARG 7 10.060 0.311 1.741
45 HA ARG 7 HA ARG 7 11.266 1.392 3.931
46 1HB ARG 7 1HB ARG 7 13.194 -0.262 2.456
47 2HB ARG 7 2HB ARG 7 13.733 1.405 2.661
48 1HG ARG 7 1HG ARG 7 13.817 1.248 4.956
49 2HG ARG 7 2HG ARG 7 12.530 0.044 5.028
50 1HD ARG 7 1HD ARG 7 13.986 -1.711 4.375
51 2HD ARG 7 2HD ARG 7 15.224 -0.588 3.821
52 HE ARG 7 HE ARG 7 16.013 -0.493 5.993
53 1HH1 ARG 7 1HH1 ARG 7 12.722 -1.685 6.019
54 2HH1 ARG 7 2HH1 ARG 7 12.735 -2.015 7.717
55 1HH2 ARG 7 1HH2 ARG 7 15.987 -0.938 8.203
56 2HH2 ARG 7 2HH2 ARG 7 14.567 -1.596 8.945
57 HA PRO 8 HA PRO 8 10.974 4.804 1.141
58 1HB PRO 8 1HB PRO 8 12.182 6.740 2.637
59 2HB PRO 8 2HB PRO 8 10.572 6.086 2.975
60 1HG PRO 8 1HG PRO 8 13.108 5.650 4.422
61 2HG PRO 8 2HG PRO 8 11.443 5.500 4.999
62 1HD PRO 8 1HD PRO 8 13.192 3.377 4.221
63 2HD PRO 8 2HD PRO 8 11.474 3.245 4.655
64 H ASP 9 H ASP 9 12.864 3.274 0.129
65 HA ASP 9 HA ASP 9 14.705 3.270 -1.250
66 1HB ASP 9 1HB ASP 9 13.711 5.570 -1.860
67 2HB ASP 9 2HB ASP 9 14.968 6.241 -0.820
68 H LYS 10 H LYS 10 16.828 2.864 -0.965
69 HA LYS 10 HA LYS 10 17.920 2.890 1.637
70 1HB LYS 10 1HB LYS 10 18.592 1.736 -0.819
71 2HB LYS 10 2HB LYS 10 19.951 2.797 -0.459
72 1HG LYS 10 1HG LYS 10 18.944 1.185 1.819
73 2HG LYS 10 2HG LYS 10 19.725 0.277 0.526
74 1HD LYS 10 1HD LYS 10 21.541 2.199 0.714
75 2HD LYS 10 2HD LYS 10 20.879 2.360 2.342
76 1HE LYS 10 1HE LYS 10 21.128 -0.331 2.220
77 2HE LYS 10 2HE LYS 10 22.447 0.138 1.148
78 1HZ LYS 10 1HZ LYS 10 23.180 1.686 2.933
79 2HZ LYS 10 2HZ LYS 10 22.025 0.986 3.958
80 3HZ LYS 10 3HZ LYS 10 23.298 0.043 3.345
No H/Q in entry = 80
Start of MODEL 50
1 H1 LEU 1 H1 LEU 1 -0.430 -4.947 -1.843
2 H2 LEU 1 H2 LEU 1 -1.161 -4.086 -0.579
3 H3 LEU 1 H3 LEU 1 -1.956 -5.421 -1.266
4 HA LEU 1 HA LEU 1 -2.558 -4.302 -3.153
5 1HB LEU 1 1HB LEU 1 -2.360 -2.112 -1.063
6 2HB LEU 1 2HB LEU 1 -3.461 -2.141 -2.440
7 HG LEU 1 HG LEU 1 -3.444 -4.385 -0.427
8 1HD1 LEU 1 1HD1 LEU 1 -3.852 -1.880 0.447
9 2HD1 LEU 1 2HD1 LEU 1 -5.460 -2.197 -0.206
10 3HD1 LEU 1 3HD1 LEU 1 -4.795 -3.245 1.048
11 1HD2 LEU 1 1HD2 LEU 1 -4.633 -4.301 -2.788
12 2HD2 LEU 1 2HD2 LEU 1 -5.485 -4.962 -1.392
13 3HD2 LEU 1 3HD2 LEU 1 -5.814 -3.314 -1.927
14 H GLY 2 H GLY 2 -0.268 -4.594 -4.076
15 1HA GLY 2 1HA GLY 2 0.697 -1.935 -4.891
16 2HA GLY 2 2HA GLY 2 0.983 -3.446 -5.751
17 H ALA 3 H ALA 3 1.396 -2.802 -2.296
18 HA ALA 3 HA ALA 3 3.960 -4.028 -2.202
19 1HB ALA 3 1HB ALA 3 5.433 -2.247 -2.074
20 2HB ALA 3 2HB ALA 3 4.171 -1.100 -1.628
21 3HB ALA 3 3HB ALA 3 4.310 -1.652 -3.297
22 H SER 4 H SER 4 4.519 -4.502 -0.126
23 HA SER 4 HA SER 4 2.665 -3.554 1.965
24 1HB SER 4 1HB SER 4 4.271 -6.047 1.578
25 2HB SER 4 2HB SER 4 3.905 -5.528 3.219
26 HG SER 4 HG SER 4 2.219 -6.431 1.191
27 H TRP 5 H TRP 5 4.752 -1.905 1.041
28 HA TRP 5 HA TRP 5 6.354 -0.510 1.871
29 1HB TRP 5 1HB TRP 5 4.641 -0.860 3.937
30 2HB TRP 5 2HB TRP 5 6.120 -1.495 4.659
31 HD1 TRP 5 HD1 TRP 5 4.809 1.626 2.870
32 HE1 TRP 5 HE1 TRP 5 6.225 3.657 3.641
33 HE3 TRP 5 HE3 TRP 5 8.248 -0.773 5.740
34 HZ2 TRP 5 HZ2 TRP 5 8.543 4.161 5.278
35 HZ3 TRP 5 HZ3 TRP 5 10.038 0.476 6.893
36 HH2 TRP 5 HH2 TRP 5 10.196 2.941 6.669
37 H HIS 6 H HIS 6 8.369 -0.836 1.466
38 HA HIS 6 HA HIS 6 9.766 -3.146 2.674
39 1HB HIS 6 1HB HIS 6 9.864 -1.934 -0.026
40 2HB HIS 6 2HB HIS 6 11.434 -2.322 0.674
41 HD1 HIS 6 HD1 HIS 6 11.917 -4.833 1.223
42 HD2 HIS 6 HD2 HIS 6 8.263 -4.183 -0.677
43 HE1 HIS 6 HE1 HIS 6 11.095 -7.102 0.455
44 H ARG 7 H ARG 7 10.041 0.231 1.695
45 HA ARG 7 HA ARG 7 11.051 1.382 3.925
46 1HB ARG 7 1HB ARG 7 13.149 -0.261 2.671
47 2HB ARG 7 2HB ARG 7 13.627 1.418 2.924
48 1HG ARG 7 1HG ARG 7 13.508 1.256 5.211
49 2HG ARG 7 2HG ARG 7 12.199 0.076 5.165
50 1HD ARG 7 1HD ARG 7 13.817 -1.639 4.367
51 2HD ARG 7 2HD ARG 7 15.113 -0.458 4.520
52 HE ARG 7 HE ARG 7 13.986 -0.472 7.002
53 1HH1 ARG 7 1HH1 ARG 7 15.193 -2.987 4.888
54 2HH1 ARG 7 2HH1 ARG 7 15.651 -4.023 6.195
55 1HH2 ARG 7 1HH2 ARG 7 14.598 -1.854 8.676
56 2HH2 ARG 7 2HH2 ARG 7 15.318 -3.389 8.322
57 HA PRO 8 HA PRO 8 10.958 4.701 1.009
58 1HB PRO 8 1HB PRO 8 11.956 6.714 2.555
59 2HB PRO 8 2HB PRO 8 10.340 6.017 2.754
60 1HG PRO 8 1HG PRO 8 12.733 5.704 4.456
61 2HG PRO 8 2HG PRO 8 11.024 5.518 4.872
62 1HD PRO 8 1HD PRO 8 12.902 3.431 4.334
63 2HD PRO 8 2HD PRO 8 11.154 3.258 4.607
64 H ASP 9 H ASP 9 13.020 3.184 0.278
65 HA ASP 9 HA ASP 9 15.598 4.381 0.430
66 1HB ASP 9 1HB ASP 9 14.506 2.483 -1.662
67 2HB ASP 9 2HB ASP 9 16.209 2.842 -1.377
68 H LYS 10 H LYS 10 16.784 5.055 -1.617
69 HA LYS 10 HA LYS 10 15.093 6.992 -3.076
70 1HB LYS 10 1HB LYS 10 17.882 7.079 -2.046
71 2HB LYS 10 2HB LYS 10 17.569 7.890 -3.580
72 1HG LYS 10 1HG LYS 10 15.454 8.808 -2.216
73 2HG LYS 10 2HG LYS 10 16.540 8.528 -0.854
74 1HD LYS 10 1HD LYS 10 18.183 10.010 -1.717
75 2HD LYS 10 2HD LYS 10 17.435 10.034 -3.314
76 1HE LYS 10 1HE LYS 10 15.616 11.356 -2.569
77 2HE LYS 10 2HE LYS 10 15.965 11.026 -0.872
78 1HZ LYS 10 1HZ LYS 10 17.847 12.470 -2.647
79 2HZ LYS 10 2HZ LYS 10 16.669 13.266 -1.717
80 3HZ LYS 10 3HZ LYS 10 17.887 12.361 -0.955
No H/Q in entry = 80
Start of MODEL 51
1 H1 LEU 1 H1 LEU 1 -0.825 -7.533 -1.027
2 H2 LEU 1 H2 LEU 1 -2.341 -7.945 -0.379
3 H3 LEU 1 H3 LEU 1 -1.247 -9.166 -0.815
4 HA LEU 1 HA LEU 1 -1.466 -8.682 -3.115
5 1HB LEU 1 1HB LEU 1 -3.651 -9.461 -1.428
6 2HB LEU 1 2HB LEU 1 -4.306 -8.495 -2.746
7 HG LEU 1 HG LEU 1 -4.246 -10.865 -3.378
8 1HD1 LEU 1 1HD1 LEU 1 -3.633 -8.926 -5.004
9 2HD1 LEU 1 2HD1 LEU 1 -1.994 -9.570 -4.901
10 3HD1 LEU 1 3HD1 LEU 1 -3.303 -10.584 -5.510
11 1HD2 LEU 1 1HD2 LEU 1 -1.365 -10.591 -2.543
12 2HD2 LEU 1 2HD2 LEU 1 -2.525 -11.851 -2.127
13 3HD2 LEU 1 3HD2 LEU 1 -1.825 -11.796 -3.743
14 H GLY 2 H GLY 2 -0.854 -6.780 -4.008
15 1HA GLY 2 1HA GLY 2 -2.691 -4.473 -3.724
16 2HA GLY 2 2HA GLY 2 -2.008 -4.941 -5.279
17 H ALA 3 H ALA 3 -1.075 -3.990 -1.981
18 HA ALA 3 HA ALA 3 1.385 -2.779 -3.094
19 1HB ALA 3 1HB ALA 3 -0.274 -1.535 -0.894
20 2HB ALA 3 2HB ALA 3 -0.429 -1.080 -2.592
21 3HB ALA 3 3HB ALA 3 1.097 -0.823 -1.745
22 H SER 4 H SER 4 2.788 -2.029 -1.096
23 HA SER 4 HA SER 4 2.685 -3.462 1.328
24 1HB SER 4 1HB SER 4 4.810 -4.901 0.668
25 2HB SER 4 2HB SER 4 3.182 -5.517 0.399
26 HG SER 4 HG SER 4 3.597 -5.495 -1.652
27 H TRP 5 H TRP 5 4.523 -3.119 2.647
28 HA TRP 5 HA TRP 5 6.034 -0.751 1.819
29 1HB TRP 5 1HB TRP 5 4.696 -1.174 4.103
30 2HB TRP 5 2HB TRP 5 6.259 -1.839 4.578
31 HD1 TRP 5 HD1 TRP 5 4.771 1.380 3.069
32 HE1 TRP 5 HE1 TRP 5 6.278 3.361 3.765
33 HE3 TRP 5 HE3 TRP 5 8.465 -1.150 5.496
34 HZ2 TRP 5 HZ2 TRP 5 8.743 3.799 5.173
35 HZ3 TRP 5 HZ3 TRP 5 10.370 0.055 6.504
36 HH2 TRP 5 HH2 TRP 5 10.520 2.526 6.349
37 H HIS 6 H HIS 6 8.263 -0.583 2.177
38 HA HIS 6 HA HIS 6 9.777 -3.044 2.658
39 1HB HIS 6 1HB HIS 6 9.455 -1.765 0.055
40 2HB HIS 6 2HB HIS 6 11.146 -1.826 0.542
41 HD1 HIS 6 HD1 HIS 6 12.273 -4.126 0.659
42 HD2 HIS 6 HD2 HIS 6 8.206 -4.351 -0.225
43 HE1 HIS 6 HE1 HIS 6 11.822 -6.520 -0.031
44 H ARG 7 H ARG 7 10.196 0.314 1.589
45 HA ARG 7 HA ARG 7 11.269 1.397 3.899
46 1HB ARG 7 1HB ARG 7 13.220 -0.237 2.410
47 2HB ARG 7 2HB ARG 7 13.763 1.410 2.726
48 1HG ARG 7 1HG ARG 7 13.902 1.077 4.975
49 2HG ARG 7 2HG ARG 7 12.459 0.066 5.017
50 1HD ARG 7 1HD ARG 7 13.647 -1.852 4.769
51 2HD ARG 7 2HD ARG 7 14.732 -1.141 3.579
52 HE ARG 7 HE ARG 7 15.357 -0.025 6.077
53 1HH1 ARG 7 1HH1 ARG 7 15.440 -3.140 4.483
54 2HH1 ARG 7 2HH1 ARG 7 16.783 -3.708 5.413
55 1HH2 ARG 7 1HH2 ARG 7 17.108 -0.802 7.266
56 2HH2 ARG 7 2HH2 ARG 7 17.721 -2.395 6.977
57 HA PRO 8 HA PRO 8 11.058 4.825 1.107
58 1HB PRO 8 1HB PRO 8 12.194 6.759 2.659
59 2HB PRO 8 2HB PRO 8 10.577 6.092 2.932
60 1HG PRO 8 1HG PRO 8 13.059 5.664 4.473
61 2HG PRO 8 2HG PRO 8 11.374 5.503 4.986
62 1HD PRO 8 1HD PRO 8 13.163 3.392 4.265
63 2HD PRO 8 2HD PRO 8 11.430 3.250 4.632
64 H ASP 9 H ASP 9 13.033 3.294 0.197
65 HA ASP 9 HA ASP 9 15.324 5.125 -0.213
66 1HB ASP 9 1HB ASP 9 15.206 2.160 0.161
67 2HB ASP 9 2HB ASP 9 16.455 2.834 -0.887
68 H LYS 10 H LYS 10 16.334 5.027 -2.317
69 HA LYS 10 HA LYS 10 14.436 4.224 -4.446
70 1HB LYS 10 1HB LYS 10 14.930 6.738 -4.067
71 2HB LYS 10 2HB LYS 10 16.506 6.384 -4.776
72 1HG LYS 10 1HG LYS 10 14.996 5.172 -6.613
73 2HG LYS 10 2HG LYS 10 13.802 6.340 -6.046
74 1HD LYS 10 1HD LYS 10 15.392 8.178 -6.456
75 2HD LYS 10 2HD LYS 10 16.595 7.016 -7.016
76 1HE LYS 10 1HE LYS 10 15.694 7.538 -9.060
77 2HE LYS 10 2HE LYS 10 14.531 6.297 -8.596
78 1HZ LYS 10 1HZ LYS 10 13.334 8.281 -7.472
79 2HZ LYS 10 2HZ LYS 10 14.243 9.222 -8.556
80 3HZ LYS 10 3HZ LYS 10 13.170 8.043 -9.143
No H/Q in entry = 80
Start of MODEL 52
1 H1 LEU 1 H1 LEU 1 -1.077 -9.918 -4.453
2 H2 LEU 1 H2 LEU 1 -2.693 -9.561 -4.824
3 H3 LEU 1 H3 LEU 1 -1.438 -8.791 -5.671
4 HA LEU 1 HA LEU 1 -2.083 -7.161 -4.191
5 1HB LEU 1 1HB LEU 1 -2.482 -9.490 -2.314
6 2HB LEU 1 2HB LEU 1 -2.389 -7.835 -1.710
7 HG LEU 1 HG LEU 1 -4.284 -8.688 -3.913
8 1HD1 LEU 1 1HD1 LEU 1 -4.527 -9.710 -1.470
9 2HD1 LEU 1 2HD1 LEU 1 -5.198 -8.117 -1.120
10 3HD1 LEU 1 3HD1 LEU 1 -5.940 -9.135 -2.354
11 1HD2 LEU 1 1HD2 LEU 1 -3.806 -6.203 -2.287
12 2HD2 LEU 1 2HD2 LEU 1 -4.066 -6.361 -4.024
13 3HD2 LEU 1 3HD2 LEU 1 -5.422 -6.538 -2.910
14 H GLY 2 H GLY 2 -0.668 -5.914 -2.946
15 1HA GLY 2 1HA GLY 2 2.046 -6.328 -3.187
16 2HA GLY 2 2HA GLY 2 1.624 -7.008 -1.618
17 H ALA 3 H ALA 3 3.125 -4.513 -2.626
18 HA ALA 3 HA ALA 3 3.483 -2.364 -1.888
19 1HB ALA 3 1HB ALA 3 0.586 -1.952 -1.304
20 2HB ALA 3 2HB ALA 3 1.735 -0.888 -2.117
21 3HB ALA 3 3HB ALA 3 1.050 -2.267 -2.976
22 H SER 4 H SER 4 3.768 -4.405 -0.012
23 HA SER 4 HA SER 4 2.543 -3.392 2.464
24 1HB SER 4 1HB SER 4 4.178 -5.869 1.892
25 2HB SER 4 2HB SER 4 3.605 -5.411 3.492
26 HG SER 4 HG SER 4 1.694 -6.113 2.966
27 H TRP 5 H TRP 5 4.382 -1.678 1.286
28 HA TRP 5 HA TRP 5 6.197 -0.401 1.848
29 1HB TRP 5 1HB TRP 5 5.092 -1.119 4.240
30 2HB TRP 5 2HB TRP 5 6.717 -1.780 4.414
31 HD1 TRP 5 HD1 TRP 5 5.115 1.537 3.231
32 HE1 TRP 5 HE1 TRP 5 6.628 3.478 4.037
33 HE3 TRP 5 HE3 TRP 5 8.813 -1.131 5.488
34 HZ2 TRP 5 HZ2 TRP 5 9.107 3.826 5.462
35 HZ3 TRP 5 HZ3 TRP 5 10.731 0.008 6.565
36 HH2 TRP 5 HH2 TRP 5 10.880 2.483 6.557
37 H HIS 6 H HIS 6 8.495 -0.800 3.002
38 HA HIS 6 HA HIS 6 9.882 -3.172 2.839
39 1HB HIS 6 1HB HIS 6 9.146 -2.431 0.270
40 2HB HIS 6 2HB HIS 6 10.767 -1.760 0.414
41 HD1 HIS 6 HD1 HIS 6 11.849 -3.564 -1.114
42 HD2 HIS 6 HD2 HIS 6 9.888 -5.127 2.213
43 HE1 HIS 6 HE1 HIS 6 12.523 -6.003 -0.971
44 H ARG 7 H ARG 7 9.994 0.230 1.934
45 HA ARG 7 HA ARG 7 11.478 1.274 3.955
46 1HB ARG 7 1HB ARG 7 13.215 -0.312 2.207
47 2HB ARG 7 2HB ARG 7 13.741 1.367 2.335
48 1HG ARG 7 1HG ARG 7 13.990 1.243 4.671
49 2HG ARG 7 2HG ARG 7 12.979 -0.194 4.795
50 1HD ARG 7 1HD ARG 7 14.744 -1.560 4.480
51 2HD ARG 7 2HD ARG 7 15.266 -0.668 3.057
52 HE ARG 7 HE ARG 7 16.845 0.373 4.382
53 1HH1 ARG 7 1HH1 ARG 7 14.297 -0.888 6.425
54 2HH1 ARG 7 2HH1 ARG 7 15.101 -0.451 7.892
55 1HH2 ARG 7 1HH2 ARG 7 17.859 0.927 6.319
56 2HH2 ARG 7 2HH2 ARG 7 17.101 0.568 7.835
57 HA PRO 8 HA PRO 8 10.728 4.744 1.323
58 1HB PRO 8 1HB PRO 8 12.102 6.673 2.677
59 2HB PRO 8 2HB PRO 8 10.573 5.973 3.228
60 1HG PRO 8 1HG PRO 8 13.303 5.564 4.277
61 2HG PRO 8 2HG PRO 8 11.743 5.366 5.089
62 1HD PRO 8 1HD PRO 8 13.394 3.298 4.015
63 2HD PRO 8 2HD PRO 8 11.761 3.122 4.687
64 H ASP 9 H ASP 9 12.516 3.267 0.030
65 HA ASP 9 HA ASP 9 14.129 5.185 -1.364
66 1HB ASP 9 1HB ASP 9 15.408 4.212 0.829
67 2HB ASP 9 2HB ASP 9 15.863 3.000 -0.368
68 H LYS 10 H LYS 10 15.774 3.715 -2.824
69 HA LYS 10 HA LYS 10 15.894 2.262 -4.600
70 1HB LYS 10 1HB LYS 10 15.358 0.674 -2.497
71 2HB LYS 10 2HB LYS 10 13.897 0.389 -3.442
72 1HG LYS 10 1HG LYS 10 15.239 -1.192 -4.432
73 2HG LYS 10 2HG LYS 10 15.715 0.193 -5.416
74 1HD LYS 10 1HD LYS 10 17.775 0.365 -4.424
75 2HD LYS 10 2HD LYS 10 17.178 -0.167 -2.852
76 1HE LYS 10 1HE LYS 10 18.546 -1.953 -3.609
77 2HE LYS 10 2HE LYS 10 16.895 -2.485 -3.932
78 1HZ LYS 10 1HZ LYS 10 17.176 -1.575 -6.212
79 2HZ LYS 10 2HZ LYS 10 18.816 -1.318 -5.867
80 3HZ LYS 10 3HZ LYS 10 18.187 -2.896 -5.865
No H/Q in entry = 80
Start of MODEL 53
1 H1 LEU 1 H1 LEU 1 -3.034 -10.055 6.943
2 H2 LEU 1 H2 LEU 1 -2.921 -9.880 8.629
3 H3 LEU 1 H3 LEU 1 -4.358 -9.468 7.831
4 HA LEU 1 HA LEU 1 -3.502 -7.536 6.946
5 1HB LEU 1 1HB LEU 1 -2.127 -7.998 9.611
6 2HB LEU 1 2HB LEU 1 -2.278 -6.424 8.829
7 HG LEU 1 HG LEU 1 -4.751 -8.067 9.217
8 1HD1 LEU 1 1HD1 LEU 1 -3.340 -7.957 11.392
9 2HD1 LEU 1 2HD1 LEU 1 -3.731 -6.237 11.388
10 3HD1 LEU 1 3HD1 LEU 1 -5.022 -7.435 11.476
11 1HD2 LEU 1 1HD2 LEU 1 -4.732 -5.907 7.957
12 2HD2 LEU 1 2HD2 LEU 1 -5.765 -5.850 9.384
13 3HD2 LEU 1 3HD2 LEU 1 -4.172 -5.094 9.419
14 H GLY 2 H GLY 2 -1.529 -6.149 6.587
15 1HA GLY 2 1HA GLY 2 0.552 -7.791 5.354
16 2HA GLY 2 2HA GLY 2 1.079 -6.672 6.608
17 H ALA 3 H ALA 3 0.384 -4.368 6.297
18 HA ALA 3 HA ALA 3 -0.453 -3.358 3.798
19 1HB ALA 3 1HB ALA 3 1.243 -1.994 5.904
20 2HB ALA 3 2HB ALA 3 0.372 -1.191 4.599
21 3HB ALA 3 3HB ALA 3 -0.520 -2.023 5.871
22 H SER 4 H SER 4 0.673 -2.535 2.055
23 HA SER 4 HA SER 4 3.113 -3.812 1.385
24 1HB SER 4 1HB SER 4 2.992 -1.757 -0.399
25 2HB SER 4 2HB SER 4 2.118 -3.274 -0.581
26 HG SER 4 HG SER 4 1.093 -0.890 -0.411
27 H TRP 5 H TRP 5 5.128 -3.291 1.771
28 HA TRP 5 HA TRP 5 6.156 -0.690 1.855
29 1HB TRP 5 1HB TRP 5 4.776 -1.144 4.153
30 2HB TRP 5 2HB TRP 5 6.382 -1.712 4.619
31 HD1 TRP 5 HD1 TRP 5 4.866 1.288 2.763
32 HE1 TRP 5 HE1 TRP 5 6.198 3.414 3.433
33 HE3 TRP 5 HE3 TRP 5 8.353 -0.810 5.806
34 HZ2 TRP 5 HZ2 TRP 5 8.476 4.097 5.060
35 HZ3 TRP 5 HZ3 TRP 5 10.086 0.572 6.905
36 HH2 TRP 5 HH2 TRP 5 10.155 3.022 6.535
37 H HIS 6 H HIS 6 8.322 -0.617 1.970
38 HA HIS 6 HA HIS 6 9.805 -3.088 2.576
39 1HB HIS 6 1HB HIS 6 9.589 -1.718 -0.017
40 2HB HIS 6 2HB HIS 6 11.252 -1.949 0.510
41 HD1 HIS 6 HD1 HIS 6 11.257 -3.698 -1.590
42 HD2 HIS 6 HD2 HIS 6 9.019 -4.816 1.745
43 HE1 HIS 6 HE1 HIS 6 10.843 -6.187 -1.806
44 H ARG 7 H ARG 7 10.039 0.334 1.722
45 HA ARG 7 HA ARG 7 11.073 1.470 3.934
46 1HB ARG 7 1HB ARG 7 13.152 -0.224 2.708
47 2HB ARG 7 2HB ARG 7 13.658 1.446 2.970
48 1HG ARG 7 1HG ARG 7 13.413 1.309 5.271
49 2HG ARG 7 2HG ARG 7 12.205 0.028 5.171
50 1HD ARG 7 1HD ARG 7 14.028 -1.210 5.866
51 2HD ARG 7 2HD ARG 7 14.227 -1.333 4.122
52 HE ARG 7 HE ARG 7 15.590 0.949 5.226
53 1HH1 ARG 7 1HH1 ARG 7 15.807 -2.503 4.678
54 2HH1 ARG 7 2HH1 ARG 7 17.536 -2.508 4.684
55 1HH2 ARG 7 1HH2 ARG 7 17.844 0.895 5.226
56 2HH2 ARG 7 2HH2 ARG 7 18.682 -0.603 4.991
57 HA PRO 8 HA PRO 8 11.096 4.753 0.968
58 1HB PRO 8 1HB PRO 8 12.095 6.767 2.513
59 2HB PRO 8 2HB PRO 8 10.460 6.106 2.679
60 1HG PRO 8 1HG PRO 8 12.803 5.766 4.444
61 2HG PRO 8 2HG PRO 8 11.081 5.624 4.821
62 1HD PRO 8 1HD PRO 8 12.922 3.487 4.362
63 2HD PRO 8 2HD PRO 8 11.165 3.357 4.584
64 H ASP 9 H ASP 9 13.150 3.183 0.320
65 HA ASP 9 HA ASP 9 15.302 5.088 -0.312
66 1HB ASP 9 1HB ASP 9 15.783 3.384 1.670
67 2HB ASP 9 2HB ASP 9 16.088 2.279 0.329
68 H LYS 10 H LYS 10 16.333 4.718 -2.275
69 HA LYS 10 HA LYS 10 14.805 3.477 -4.299
70 1HB LYS 10 1HB LYS 10 16.869 3.832 -5.701
71 2HB LYS 10 2HB LYS 10 16.263 5.282 -4.907
72 1HG LYS 10 1HG LYS 10 18.124 3.886 -3.169
73 2HG LYS 10 2HG LYS 10 18.871 4.205 -4.733
74 1HD LYS 10 1HD LYS 10 17.309 6.434 -3.528
75 2HD LYS 10 2HD LYS 10 18.838 6.028 -2.748
76 1HE LYS 10 1HE LYS 10 19.658 5.992 -5.309
77 2HE LYS 10 2HE LYS 10 18.332 7.146 -5.462
78 1HZ LYS 10 1HZ LYS 10 20.521 7.341 -3.464
79 2HZ LYS 10 2HZ LYS 10 20.463 8.207 -4.924
80 3HZ LYS 10 3HZ LYS 10 19.290 8.478 -3.726
No H/Q in entry = 80
Start of MODEL 54
1 H1 LEU 1 H1 LEU 1 1.434 7.480 1.914
2 H2 LEU 1 H2 LEU 1 0.221 8.396 1.155
3 H3 LEU 1 H3 LEU 1 0.219 8.213 2.843
4 HA LEU 1 HA LEU 1 -1.356 6.679 2.313
5 1HB LEU 1 1HB LEU 1 -1.222 5.301 0.232
6 2HB LEU 1 2HB LEU 1 -1.269 7.033 -0.096
7 HG LEU 1 HG LEU 1 1.408 6.685 0.094
8 1HD1 LEU 1 1HD1 LEU 1 0.629 4.104 0.289
9 2HD1 LEU 1 2HD1 LEU 1 0.734 4.246 -1.465
10 3HD1 LEU 1 3HD1 LEU 1 2.146 4.589 -0.467
11 1HD2 LEU 1 1HD2 LEU 1 -0.544 6.561 -2.164
12 2HD2 LEU 1 2HD2 LEU 1 0.713 7.752 -1.834
13 3HD2 LEU 1 3HD2 LEU 1 1.141 6.184 -2.521
14 H GLY 2 H GLY 2 -1.259 4.142 2.033
15 1HA GLY 2 1HA GLY 2 -0.556 2.416 3.523
16 2HA GLY 2 2HA GLY 2 0.985 3.248 3.718
17 H ALA 3 H ALA 3 -0.942 1.189 1.630
18 HA ALA 3 HA ALA 3 -0.370 -0.292 -0.035
19 1HB ALA 3 1HB ALA 3 0.180 1.355 -1.563
20 2HB ALA 3 2HB ALA 3 1.724 0.515 -1.428
21 3HB ALA 3 3HB ALA 3 1.459 2.019 -0.547
22 H SER 4 H SER 4 1.741 -1.467 -0.971
23 HA SER 4 HA SER 4 2.811 -2.955 1.179
24 1HB SER 4 1HB SER 4 3.987 -2.783 -1.599
25 2HB SER 4 2HB SER 4 4.119 -4.117 -0.458
26 HG SER 4 HG SER 4 2.225 -3.646 -2.275
27 H TRP 5 H TRP 5 4.571 -2.729 2.362
28 HA TRP 5 HA TRP 5 6.292 -0.408 1.791
29 1HB TRP 5 1HB TRP 5 4.924 -0.896 4.060
30 2HB TRP 5 2HB TRP 5 6.429 -1.736 4.440
31 HD1 TRP 5 HD1 TRP 5 5.307 1.684 3.057
32 HE1 TRP 5 HE1 TRP 5 6.968 3.478 3.904
33 HE3 TRP 5 HE3 TRP 5 8.585 -1.293 5.574
34 HZ2 TRP 5 HZ2 TRP 5 9.387 3.609 5.451
35 HZ3 TRP 5 HZ3 TRP 5 10.550 -0.325 6.722
36 HH2 TRP 5 HH2 TRP 5 10.958 2.122 6.667
37 H HIS 6 H HIS 6 8.517 -0.644 2.774
38 HA HIS 6 HA HIS 6 9.810 -3.123 3.029
39 1HB HIS 6 1HB HIS 6 9.219 -2.502 0.347
40 2HB HIS 6 2HB HIS 6 10.919 -2.087 0.548
41 HD1 HIS 6 HD1 HIS 6 11.849 -4.147 -0.699
42 HD2 HIS 6 HD2 HIS 6 9.324 -5.130 2.467
43 HE1 HIS 6 HE1 HIS 6 12.086 -6.645 -0.345
44 H ARG 7 H ARG 7 10.068 0.190 1.857
45 HA ARG 7 HA ARG 7 11.671 1.181 3.883
46 1HB ARG 7 1HB ARG 7 13.209 -0.331 1.899
47 2HB ARG 7 2HB ARG 7 13.759 1.338 2.052
48 1HG ARG 7 1HG ARG 7 14.373 1.084 4.267
49 2HG ARG 7 2HG ARG 7 13.197 -0.199 4.557
50 1HD ARG 7 1HD ARG 7 15.053 -1.528 4.448
51 2HD ARG 7 2HD ARG 7 14.752 -1.423 2.717
52 HE ARG 7 HE ARG 7 16.709 -0.208 2.524
53 1HH1 ARG 7 1HH1 ARG 7 15.595 -0.063 5.839
54 2HH1 ARG 7 2HH1 ARG 7 16.997 0.783 6.394
55 1HH2 ARG 7 1HH2 ARG 7 18.520 0.898 3.289
56 2HH2 ARG 7 2HH2 ARG 7 18.641 1.324 4.964
57 HA PRO 8 HA PRO 8 10.649 4.751 1.495
58 1HB PRO 8 1HB PRO 8 12.137 6.632 2.796
59 2HB PRO 8 2HB PRO 8 10.674 5.889 3.460
60 1HG PRO 8 1HG PRO 8 13.497 5.467 4.220
61 2HG PRO 8 2HG PRO 8 12.025 5.207 5.168
62 1HD PRO 8 1HD PRO 8 13.588 3.220 3.831
63 2HD PRO 8 2HD PRO 8 12.033 2.983 4.660
64 H ASP 9 H ASP 9 12.317 3.358 -0.038
65 HA ASP 9 HA ASP 9 14.543 5.133 -0.805
66 1HB ASP 9 1HB ASP 9 15.273 3.201 -2.219
67 2HB ASP 9 2HB ASP 9 15.217 2.826 -0.496
68 H LYS 10 H LYS 10 12.035 6.107 -1.369
69 HA LYS 10 HA LYS 10 10.797 7.017 -3.079
70 1HB LYS 10 1HB LYS 10 13.286 7.318 -3.920
71 2HB LYS 10 2HB LYS 10 12.796 6.113 -5.110
72 1HG LYS 10 1HG LYS 10 10.729 7.603 -5.502
73 2HG LYS 10 2HG LYS 10 11.619 8.851 -4.629
74 1HD LYS 10 1HD LYS 10 13.545 8.037 -6.350
75 2HD LYS 10 2HD LYS 10 12.112 7.712 -7.327
76 1HE LYS 10 1HE LYS 10 12.159 10.322 -5.908
77 2HE LYS 10 2HE LYS 10 13.306 10.138 -7.235
78 1HZ LYS 10 1HZ LYS 10 11.440 9.393 -8.635
79 2HZ LYS 10 2HZ LYS 10 10.368 9.730 -7.361
80 3HZ LYS 10 3HZ LYS 10 11.249 10.987 -8.082
No H/Q in entry = 80
Start of MODEL 55
1 H1 LEU 1 H1 LEU 1 -7.030 -3.994 -0.620
2 H2 LEU 1 H2 LEU 1 -8.128 -4.507 0.566
3 H3 LEU 1 H3 LEU 1 -8.426 -3.078 -0.305
4 HA LEU 1 HA LEU 1 -6.762 -1.897 0.778
5 1HB LEU 1 1HB LEU 1 -8.023 -3.822 2.756
6 2HB LEU 1 2HB LEU 1 -7.200 -2.325 3.201
7 HG LEU 1 HG LEU 1 -8.900 -1.353 1.343
8 1HD1 LEU 1 1HD1 LEU 1 -9.876 -3.649 1.015
9 2HD1 LEU 1 2HD1 LEU 1 -10.433 -3.598 2.687
10 3HD1 LEU 1 3HD1 LEU 1 -11.061 -2.442 1.513
11 1HD2 LEU 1 1HD2 LEU 1 -9.451 -1.903 4.274
12 2HD2 LEU 1 2HD2 LEU 1 -8.708 -0.459 3.585
13 3HD2 LEU 1 3HD2 LEU 1 -10.412 -0.800 3.288
14 H GLY 2 H GLY 2 -4.744 -2.597 -0.074
15 1HA GLY 2 1HA GLY 2 -3.121 -4.599 0.078
16 2HA GLY 2 2HA GLY 2 -3.220 -4.287 1.808
17 H ALA 3 H ALA 3 -1.691 -3.019 2.621
18 HA ALA 3 HA ALA 3 -0.417 -1.011 0.858
19 1HB ALA 3 1HB ALA 3 -0.199 -0.948 3.851
20 2HB ALA 3 2HB ALA 3 -0.090 0.382 2.698
21 3HB ALA 3 3HB ALA 3 -1.656 -0.339 3.067
22 H SER 4 H SER 4 1.184 -2.305 -0.016
23 HA SER 4 HA SER 4 2.876 -3.933 1.668
24 1HB SER 4 1HB SER 4 3.337 -3.155 -1.215
25 2HB SER 4 2HB SER 4 4.054 -4.509 -0.347
26 HG SER 4 HG SER 4 1.278 -4.133 -0.842
27 H TRP 5 H TRP 5 4.757 -3.426 2.540
28 HA TRP 5 HA TRP 5 5.914 -0.788 1.897
29 1HB TRP 5 1HB TRP 5 4.861 -1.446 4.297
30 2HB TRP 5 2HB TRP 5 6.517 -2.009 4.532
31 HD1 TRP 5 HD1 TRP 5 4.735 1.118 3.160
32 HE1 TRP 5 HE1 TRP 5 6.122 3.198 3.845
33 HE3 TRP 5 HE3 TRP 5 8.603 -1.173 5.534
34 HZ2 TRP 5 HZ2 TRP 5 8.578 3.785 5.228
35 HZ3 TRP 5 HZ3 TRP 5 10.448 0.145 6.528
36 HH2 TRP 5 HH2 TRP 5 10.440 2.620 6.379
37 H HIS 6 H HIS 6 8.232 -0.638 2.616
38 HA HIS 6 HA HIS 6 9.828 -3.035 2.572
39 1HB HIS 6 1HB HIS 6 9.181 -1.817 0.079
40 2HB HIS 6 2HB HIS 6 10.865 -1.425 0.417
41 HD1 HIS 6 HD1 HIS 6 11.854 -3.093 -1.282
42 HD2 HIS 6 HD2 HIS 6 9.347 -4.889 1.523
43 HE1 HIS 6 HE1 HIS 6 12.180 -5.593 -1.529
44 H ARG 7 H ARG 7 10.178 0.361 1.602
45 HA ARG 7 HA ARG 7 11.225 1.458 3.891
46 1HB ARG 7 1HB ARG 7 13.218 -0.226 2.517
47 2HB ARG 7 2HB ARG 7 13.761 1.423 2.834
48 1HG ARG 7 1HG ARG 7 13.764 1.138 5.099
49 2HG ARG 7 2HG ARG 7 12.347 0.089 5.072
50 1HD ARG 7 1HD ARG 7 14.408 -1.133 5.738
51 2HD ARG 7 2HD ARG 7 13.693 -1.777 4.264
52 HE ARG 7 HE ARG 7 15.686 0.214 3.710
53 1HH1 ARG 7 1HH1 ARG 7 15.218 -3.147 4.567
54 2HH1 ARG 7 2HH1 ARG 7 16.717 -3.652 3.864
55 1HH2 ARG 7 1HH2 ARG 7 17.631 -0.487 2.808
56 2HH2 ARG 7 2HH2 ARG 7 18.072 -2.161 2.878
57 HA PRO 8 HA PRO 8 11.156 4.812 1.002
58 1HB PRO 8 1HB PRO 8 12.148 6.791 2.596
59 2HB PRO 8 2HB PRO 8 10.522 6.109 2.758
60 1HG PRO 8 1HG PRO 8 12.881 5.748 4.495
61 2HG PRO 8 2HG PRO 8 11.163 5.567 4.877
62 1HD PRO 8 1HD PRO 8 13.038 3.477 4.334
63 2HD PRO 8 2HD PRO 8 11.290 3.310 4.580
64 H ASP 9 H ASP 9 13.214 3.287 0.280
65 HA ASP 9 HA ASP 9 15.249 3.277 -0.795
66 1HB ASP 9 1HB ASP 9 14.113 5.465 -1.691
67 2HB ASP 9 2HB ASP 9 15.327 6.272 -0.697
68 H LYS 10 H LYS 10 15.284 3.051 2.000
69 HA LYS 10 HA LYS 10 17.710 4.565 2.755
70 1HB LYS 10 1HB LYS 10 15.661 3.200 4.519
71 2HB LYS 10 2HB LYS 10 17.096 4.053 5.090
72 1HG LYS 10 1HG LYS 10 15.187 5.465 3.252
73 2HG LYS 10 2HG LYS 10 14.788 5.319 4.964
74 1HD LYS 10 1HD LYS 10 16.536 6.667 5.635
75 2HD LYS 10 2HD LYS 10 17.547 6.217 4.261
76 1HE LYS 10 1HE LYS 10 16.821 8.529 3.992
77 2HE LYS 10 2HE LYS 10 16.037 7.530 2.769
78 1HZ LYS 10 1HZ LYS 10 14.705 7.982 5.351
79 2HZ LYS 10 2HZ LYS 10 14.645 9.190 4.158
80 3HZ LYS 10 3HZ LYS 10 14.022 7.643 3.835
No H/Q in entry = 80