Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
589066 | 2n0i RC | 26538 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 HIS 1 HT1 HIS 1 5.870 19.207 6.755
2 H2 HIS 1 HT2 HIS 1 5.992 20.682 7.572
3 H3 HIS 1 HT3 HIS 1 5.956 20.654 5.880
4 HA HIS 1 HA HIS 1 3.742 19.861 7.688
5 HB2 HIS 1 HB2 HIS 1 4.086 22.265 7.659
6 HB3 HIS 1 HB1 HIS 1 4.163 22.269 5.901
7 HD1 HIS 1 HD1 HIS 1 1.588 21.017 8.429
8 HD2 HIS 1 HD2 HIS 1 1.847 23.219 4.914
9 HE1 HIS 1 HE1 HIS 1 -0.774 21.672 7.871
10 HE2 HIS 1 HE2 HIS 1 -0.595 23.004 5.739
11 HN KCY 2 HN KCY 2 2.161 18.685 6.805
12 HA KCY 2 HA KCY 2 1.140 17.253 5.345
13 HB KCY 2 HB2 KCY 2 2.782 17.983 2.989
14 HBA KCY 2 HB1 KCY 2 3.647 17.252 4.334
15 HG KCY 2 HG1 KCY 2 1.173 15.874 3.579
16 HGA KCY 2 HG2 KCY 2 2.765 15.227 3.969
17 H GLU 3 HN GLU 3 2.214 20.183 3.612
18 HA GLU 3 HA GLU 3 -0.283 21.380 3.509
19 HB2 GLU 3 HB2 GLU 3 0.660 22.797 1.703
20 HB3 GLU 3 HB1 GLU 3 1.715 22.661 3.102
21 HG2 GLU 3 HG2 GLU 3 3.031 20.951 1.891
22 HG3 GLU 3 HG1 GLU 3 2.012 21.218 0.478
23 H GLY 4 HN GLY 4 -2.038 20.505 2.728
24 HA2 GLY 4 HA2 GLY 4 -3.560 19.750 1.182
25 HA3 GLY 4 HA1 GLY 4 -2.372 20.092 -0.062
26 H HCS 5 HN HCS 5 -2.195 17.846 2.682
27 HCA HCS 5 HA HCS 5 -2.498 15.555 0.940
28 HB2 HCS 5 HB2 HCS 5 -0.116 16.237 0.659
29 HB3 HCS 5 HB1 HCS 5 0.117 16.006 2.381
30 HG2 HCS 5 HG2 HCS 5 -0.558 13.608 2.047
31 HG3 HCS 5 HG1 HCS 5 -0.497 13.915 0.313
32 H PHE 6 HN PHE 6 -3.986 16.508 3.122
33 HA PHE 6 HA PHE 6 -3.310 15.114 5.520
34 HB2 PHE 6 HB2 PHE 6 -5.613 15.702 6.258
35 HB3 PHE 6 HB1 PHE 6 -4.688 17.083 5.689
36 HD1 PHE 6 HD2 PHE 6 -7.225 14.603 4.543
37 HD2 PHE 6 HD1 PHE 6 -5.610 18.521 4.141
38 HE1 PHE 6 HE2 PHE 6 -9.062 15.201 3.020
39 HE2 PHE 6 HE1 PHE 6 -7.448 19.126 2.623
40 HZ PHE 6 HZ PHE 6 -9.175 17.465 2.059
41 H THR 7 HN THR 7 -5.140 14.321 2.656
42 HA THR 7 HA THR 7 -6.525 12.068 3.659
43 HB THR 7 HB THR 7 -6.781 11.400 1.280
44 HG1 THR 7 HG1 THR 7 -5.376 13.782 0.625
45 HG21 THR 7 HG21 THR 7 -8.156 13.229 2.510
46 HG22 THR 7 HG22 THR 7 -8.310 13.067 0.761
47 HG23 THR 7 HG23 THR 7 -7.304 14.345 1.442
48 H SER 8 HN SER 8 -3.193 12.494 3.020
49 HA SER 8 HA SER 8 -2.224 10.229 1.918
50 HB2 SER 8 HB2 SER 8 -0.255 10.425 3.413
51 HB3 SER 8 HB1 SER 8 -0.755 11.979 2.751
52 HG SER 8 HG SER 8 -0.608 11.179 5.332
53 H ASP 9 HN ASP 9 -3.230 10.490 5.323
54 HA ASP 9 HA ASP 9 -2.676 7.764 5.934
55 HB2 ASP 9 HB2 ASP 9 -4.428 9.784 7.352
56 HB3 ASP 9 HB1 ASP 9 -4.015 8.200 7.997
57 H PHE 10 HN PHE 10 -5.627 9.538 5.094
58 HA PHE 10 HA PHE 10 -7.437 7.402 5.361
59 HB2 PHE 10 HB2 PHE 10 -8.100 9.787 5.197
60 HB3 PHE 10 HB1 PHE 10 -7.615 9.792 3.506
61 HD1 PHE 10 HD2 PHE 10 -9.622 7.422 5.584
62 HD2 PHE 10 HD1 PHE 10 -9.461 9.941 2.157
63 HE1 PHE 10 HE2 PHE 10 -11.880 6.687 4.942
64 HE2 PHE 10 HE1 PHE 10 -11.719 9.212 1.511
65 HZ PHE 10 HZ PHE 10 -12.931 7.582 2.903
66 HN PH8 11 HN PH8 11 -5.466 6.072 4.296
67 HA PH8 11 HA PH8 11 -6.527 4.954 1.904
68 HZ PH8 11 HZ PH8 11 -6.400 -0.539 -0.643
69 HB PH8 11 HB2 PH8 11 -5.430 6.931 0.924
70 HBA PH8 11 HB1 PH8 11 -3.909 6.456 1.664
71 HD1 PH8 11 HD1 PH8 11 -4.109 2.884 -1.740
72 HD2 PH8 11 HD2 PH8 11 -7.787 3.368 0.350
73 HE1 PH8 11 HE1 PH8 11 -4.409 0.442 -1.707
74 HE2 PH8 11 HE2 PH8 11 -8.091 0.927 0.387
75 HI PH8 11 HI2 PH8 11 -3.907 5.867 -0.670
76 HIA PH8 11 HI1 PH8 11 -3.915 4.402 0.312
77 HJ PH8 11 HJ1 PH8 11 -5.687 5.100 -1.750
78 HJA PH8 11 HJ2 PH8 11 -6.608 5.236 -0.254
79 HN1 NH2 12 H1 NH2 12 -3.592 5.310 3.877
80 HN2 NH2 12 H2 NH2 12 -3.209 3.625 3.928
Start of MODEL 2
1 H1 HIS 1 HT1 HIS 1 4.926 19.796 7.359
2 H2 HIS 1 HT2 HIS 1 4.723 19.271 8.954
3 H3 HIS 1 HT3 HIS 1 3.408 19.905 8.101
4 HA HIS 1 HA HIS 1 4.849 17.405 7.404
5 HB2 HIS 1 HB2 HIS 1 3.387 17.614 9.573
6 HB3 HIS 1 HB1 HIS 1 2.032 17.590 8.453
7 HD1 HIS 1 HD1 HIS 1 5.185 15.455 8.672
8 HD2 HIS 1 HD2 HIS 1 1.052 15.077 8.478
9 HE1 HIS 1 HE1 HIS 1 4.738 12.983 8.632
10 HE2 HIS 1 HE2 HIS 1 2.227 12.784 8.689
11 HN KCY 2 HN KCY 2 2.377 16.240 6.426
12 HA KCY 2 HA KCY 2 1.341 15.925 4.444
13 HB KCY 2 HB2 KCY 2 1.962 17.414 2.485
14 HBA KCY 2 HB1 KCY 2 3.116 18.189 3.555
15 HG KCY 2 HG1 KCY 2 4.249 16.053 3.892
16 HGA KCY 2 HG2 KCY 2 4.192 16.503 2.186
17 H GLU 3 HN GLU 3 1.536 19.430 5.191
18 HA GLU 3 HA GLU 3 -1.271 19.617 5.525
19 HB2 GLU 3 HB2 GLU 3 0.215 21.167 6.667
20 HB3 GLU 3 HB1 GLU 3 0.806 21.783 5.133
21 HG2 GLU 3 HG2 GLU 3 -0.739 23.350 6.095
22 HG3 GLU 3 HG1 GLU 3 -1.440 22.656 4.637
23 H GLY 4 HN GLY 4 -2.515 19.109 3.848
24 HA2 GLY 4 HA2 GLY 4 -3.545 20.420 1.923
25 HA3 GLY 4 HA1 GLY 4 -1.929 20.341 1.230
26 H HCS 5 HN HCS 5 -1.252 17.724 1.972
27 HCA HCS 5 HA HCS 5 -2.909 16.219 0.091
28 HB2 HCS 5 HB2 HCS 5 -1.044 14.563 0.154
29 HB3 HCS 5 HB1 HCS 5 -0.548 16.161 -0.379
30 HG2 HCS 5 HG2 HCS 5 0.348 16.617 1.861
31 HG3 HCS 5 HG1 HCS 5 -0.122 14.994 2.367
32 H PHE 6 HN PHE 6 -4.224 16.659 2.450
33 HA PHE 6 HA PHE 6 -3.912 14.815 4.501
34 HB2 PHE 6 HB2 PHE 6 -5.457 16.780 4.527
35 HB3 PHE 6 HB1 PHE 6 -6.548 15.888 3.472
36 HD1 PHE 6 HD2 PHE 6 -4.624 14.943 6.531
37 HD2 PHE 6 HD1 PHE 6 -8.424 15.263 4.643
38 HE1 PHE 6 HE2 PHE 6 -5.687 13.932 8.506
39 HE2 PHE 6 HE1 PHE 6 -9.493 14.254 6.615
40 HZ PHE 6 HZ PHE 6 -8.125 13.586 8.549
41 H THR 7 HN THR 7 -5.552 14.461 1.393
42 HA THR 7 HA THR 7 -6.876 12.051 1.870
43 HB THR 7 HB THR 7 -7.392 13.356 -0.099
44 HG1 THR 7 HG1 THR 7 -6.277 10.906 -1.019
45 HG21 THR 7 HG21 THR 7 -5.926 13.617 -1.968
46 HG22 THR 7 HG22 THR 7 -4.724 12.543 -1.254
47 HG23 THR 7 HG23 THR 7 -5.035 14.123 -0.534
48 H SER 8 HN SER 8 -3.558 12.611 0.690
49 HA SER 8 HA SER 8 -2.944 9.926 0.131
50 HB2 SER 8 HB2 SER 8 -0.595 10.588 0.213
51 HB3 SER 8 HB1 SER 8 -1.539 11.817 -0.628
52 HG SER 8 HG SER 8 -0.154 11.966 1.747
53 H ASP 9 HN ASP 9 -2.786 11.777 3.124
54 HA ASP 9 HA ASP 9 -1.616 9.546 4.573
55 HB2 ASP 9 HB2 ASP 9 -2.515 12.270 5.540
56 HB3 ASP 9 HB1 ASP 9 -1.645 11.084 6.504
57 H PHE 10 HN PHE 10 -4.265 9.102 3.428
58 HA PHE 10 HA PHE 10 -6.290 9.391 5.361
59 HB2 PHE 10 HB2 PHE 10 -7.610 7.895 4.041
60 HB3 PHE 10 HB1 PHE 10 -6.674 8.887 2.935
61 HD1 PHE 10 HD1 PHE 10 -6.889 5.531 4.478
62 HD2 PHE 10 HD2 PHE 10 -5.213 7.903 1.367
63 HE1 PHE 10 HE1 PHE 10 -6.077 3.493 3.365
64 HE2 PHE 10 HE2 PHE 10 -4.400 5.870 0.251
65 HZ PHE 10 HZ PHE 10 -4.833 3.661 1.248
66 HN PH8 11 HN PH8 11 -3.880 6.874 4.844
67 HA PH8 11 HA PH8 11 -4.875 5.484 7.244
68 HZ PH8 11 HZ PH8 11 -9.497 1.703 4.478
69 HB PH8 11 HB2 PH8 11 -4.824 4.194 5.078
70 HBA PH8 11 HB1 PH8 11 -3.074 4.343 5.102
71 HD1 PH8 11 HD1 PH8 11 -5.326 1.224 5.214
72 HD2 PH8 11 HD2 PH8 11 -7.661 3.714 7.758
73 HE1 PH8 11 HE1 PH8 11 -7.325 0.714 3.875
74 HE2 PH8 11 HE2 PH8 11 -9.663 3.204 6.423
75 HI PH8 11 HI2 PH8 11 -3.719 2.182 5.935
76 HIA PH8 11 HI1 PH8 11 -3.029 3.133 7.250
77 HJ PH8 11 HJ1 PH8 11 -5.333 3.715 7.970
78 HJA PH8 11 HJ2 PH8 11 -4.966 1.995 8.077
79 HN1 NH2 12 H1 NH2 12 -3.180 7.848 7.279
80 HN2 NH2 12 H2 NH2 12 -1.690 7.383 8.017
Start of MODEL 3
1 H1 HIS 1 HT1 HIS 1 4.406 19.442 8.162
2 H2 HIS 1 HT2 HIS 1 5.091 18.115 7.368
3 H3 HIS 1 HT3 HIS 1 4.778 18.037 9.027
4 HA HIS 1 HA HIS 1 3.066 16.809 8.052
5 HB2 HIS 1 HB2 HIS 1 2.189 19.637 8.666
6 HB3 HIS 1 HB1 HIS 1 1.057 18.312 8.435
7 HD1 HIS 1 HD1 HIS 1 0.661 19.390 11.043
8 HD2 HIS 1 HD2 HIS 1 3.812 16.764 10.377
9 HE1 HIS 1 HE1 HIS 1 1.258 18.469 13.304
10 HE2 HIS 1 HE2 HIS 1 3.114 16.823 12.865
11 HN KCY 2 HN KCY 2 1.832 16.259 6.318
12 HA KCY 2 HA KCY 2 1.267 16.084 4.130
13 HB KCY 2 HB2 KCY 2 3.012 18.499 3.631
14 HBA KCY 2 HB1 KCY 2 3.605 16.846 3.691
15 HG KCY 2 HG1 KCY 2 3.273 17.670 1.398
16 HGA KCY 2 HG2 KCY 2 1.555 17.871 1.739
17 H GLU 3 HN GLU 3 1.394 19.554 5.029
18 HA GLU 3 HA GLU 3 -1.404 19.896 4.889
19 HB2 GLU 3 HB2 GLU 3 0.080 21.370 6.198
20 HB3 GLU 3 HB1 GLU 3 0.775 21.991 4.708
21 HG2 GLU 3 HG2 GLU 3 -1.436 22.877 4.079
22 HG3 GLU 3 HG1 GLU 3 -2.080 22.307 5.618
23 H GLY 4 HN GLY 4 -2.370 19.361 3.012
24 HA2 GLY 4 HA2 GLY 4 -2.879 20.929 0.948
25 HA3 GLY 4 HA1 GLY 4 -1.291 20.339 0.475
26 H HCS 5 HN HCS 5 -1.517 17.718 1.482
27 HCA HCS 5 HA HCS 5 -3.709 16.589 -0.118
28 HB2 HCS 5 HB2 HCS 5 -1.985 14.689 -0.610
29 HB3 HCS 5 HB1 HCS 5 -1.960 16.162 -1.563
30 HG2 HCS 5 HG2 HCS 5 0.283 15.389 -0.927
31 HG3 HCS 5 HG1 HCS 5 -0.081 17.002 -0.315
32 H PHE 6 HN PHE 6 -4.277 16.875 2.365
33 HA PHE 6 HA PHE 6 -3.399 15.139 4.323
34 HB2 PHE 6 HB2 PHE 6 -6.298 15.919 4.005
35 HB3 PHE 6 HB1 PHE 6 -5.444 15.538 5.491
36 HD1 PHE 6 HD1 PHE 6 -5.959 18.069 2.884
37 HD2 PHE 6 HD2 PHE 6 -4.091 17.185 6.608
38 HE1 PHE 6 HE1 PHE 6 -5.479 20.457 3.206
39 HE2 PHE 6 HE2 PHE 6 -3.610 19.577 6.934
40 HZ PHE 6 HZ PHE 6 -4.305 21.215 5.232
41 H THR 7 HN THR 7 -5.727 14.523 1.738
42 HA THR 7 HA THR 7 -6.844 12.153 2.579
43 HB THR 7 HB THR 7 -7.616 13.308 0.574
44 HG1 THR 7 HG1 THR 7 -8.204 11.156 0.680
45 HG21 THR 7 HG21 THR 7 -5.401 13.927 -0.344
46 HG22 THR 7 HG22 THR 7 -6.437 13.151 -1.542
47 HG23 THR 7 HG23 THR 7 -5.135 12.238 -0.781
48 H SER 8 HN SER 8 -3.639 12.640 1.208
49 HA SER 8 HA SER 8 -2.978 10.074 0.449
50 HB2 SER 8 HB2 SER 8 -0.651 10.694 0.755
51 HB3 SER 8 HB1 SER 8 -1.544 12.057 0.086
52 HG SER 8 HG SER 8 -1.469 13.071 2.032
53 H ASP 9 HN ASP 9 -2.916 11.433 3.737
54 HA ASP 9 HA ASP 9 -1.810 8.981 4.814
55 HB2 ASP 9 HB2 ASP 9 -1.207 11.228 5.723
56 HB3 ASP 9 HB1 ASP 9 -2.856 11.383 6.324
57 H PHE 10 HN PHE 10 -4.487 8.818 3.520
58 HA PHE 10 HA PHE 10 -6.484 8.556 5.509
59 HB2 PHE 10 HB2 PHE 10 -6.218 7.827 2.657
60 HB3 PHE 10 HB1 PHE 10 -7.340 6.837 3.585
61 HD1 PHE 10 HD2 PHE 10 -6.668 10.434 4.165
62 HD2 PHE 10 HD1 PHE 10 -9.360 7.528 2.608
63 HE1 PHE 10 HE2 PHE 10 -8.404 12.163 3.945
64 HE2 PHE 10 HE1 PHE 10 -11.097 9.252 2.387
65 HZ PHE 10 HZ PHE 10 -10.622 11.572 3.055
66 HN PH8 11 HN PH8 11 -4.012 6.427 4.282
67 HA PH8 11 HA PH8 11 -4.945 3.983 5.288
68 HZ PH8 11 HZ PH8 11 0.131 -2.755 4.764
69 HB PH8 11 HB2 PH8 11 -3.090 4.179 3.688
70 HBA PH8 11 HB1 PH8 11 -2.090 4.917 4.931
71 HD1 PH8 11 HD1 PH8 11 -0.465 0.778 2.456
72 HD2 PH8 11 HD2 PH8 11 -0.975 0.888 6.681
73 HE1 PH8 11 HE1 PH8 11 0.102 -1.612 2.584
74 HE2 PH8 11 HE2 PH8 11 -0.408 -1.502 6.814
75 HI PH8 11 HI2 PH8 11 -2.242 2.833 6.244
76 HIA PH8 11 HI1 PH8 11 -3.160 2.104 4.924
77 HJ PH8 11 HJ1 PH8 11 -0.298 3.020 4.926
78 HJA PH8 11 HJ2 PH8 11 -1.186 2.725 3.433
79 HN1 NH2 12 H1 NH2 12 -3.203 6.610 6.854
80 HN2 NH2 12 H2 NH2 12 -3.205 5.921 8.439
Start of MODEL 4
1 H1 HIS 1 HT1 HIS 1 6.666 19.518 6.614
2 H2 HIS 1 HT2 HIS 1 5.683 20.242 5.443
3 H3 HIS 1 HT3 HIS 1 6.195 18.643 5.246
4 HA HIS 1 HA HIS 1 4.986 18.160 7.412
5 HB2 HIS 1 HB2 HIS 1 3.829 20.844 6.629
6 HB3 HIS 1 HB1 HIS 1 3.059 19.746 7.767
7 HD1 HIS 1 HD1 HIS 1 3.552 22.254 9.058
8 HD2 HIS 1 HD2 HIS 1 6.634 19.491 8.682
9 HE1 HIS 1 HE1 HIS 1 5.233 22.878 10.819
10 HE2 HIS 1 HE2 HIS 1 7.114 21.226 10.538
11 HN KCY 2 HN KCY 2 3.361 16.743 7.045
12 HA KCY 2 HA KCY 2 1.826 15.478 5.937
13 HB KCY 2 HB2 KCY 2 2.938 16.620 3.378
14 HBA KCY 2 HB1 KCY 2 3.818 15.430 4.326
15 HG KCY 2 HG1 KCY 2 1.032 14.958 3.306
16 HGA KCY 2 HG2 KCY 2 2.171 13.778 3.954
17 H GLU 3 HN GLU 3 1.147 18.222 6.709
18 HA GLU 3 HA GLU 3 -1.435 18.430 5.858
19 HB2 GLU 3 HB2 GLU 3 -1.340 20.818 6.538
20 HB3 GLU 3 HB1 GLU 3 -0.627 19.729 7.719
21 HG2 GLU 3 HG2 GLU 3 1.613 20.300 6.768
22 HG3 GLU 3 HG1 GLU 3 0.814 21.524 5.785
23 H GLY 4 HN GLY 4 -1.984 18.255 3.787
24 HA2 GLY 4 HA2 GLY 4 -2.200 20.298 2.029
25 HA3 GLY 4 HA1 GLY 4 -0.590 19.684 1.687
26 H HCS 5 HN HCS 5 -1.396 16.913 2.343
27 HCA HCS 5 HA HCS 5 -3.013 16.310 -0.044
28 HB2 HCS 5 HB2 HCS 5 -1.663 14.211 -0.224
29 HB3 HCS 5 HB1 HCS 5 -0.721 15.675 -0.474
30 HG2 HCS 5 HG2 HCS 5 0.135 15.533 1.797
31 HG3 HCS 5 HG1 HCS 5 -0.835 14.089 2.085
32 H PHE 6 HN PHE 6 -4.569 16.655 1.918
33 HA PHE 6 HA PHE 6 -4.867 14.916 3.997
34 HB2 PHE 6 HB2 PHE 6 -7.254 15.448 3.961
35 HB3 PHE 6 HB1 PHE 6 -6.267 16.875 3.719
36 HD1 PHE 6 HD2 PHE 6 -8.086 14.281 1.732
37 HD2 PHE 6 HD1 PHE 6 -6.844 18.342 2.056
38 HE1 PHE 6 HE2 PHE 6 -9.370 14.832 -0.292
39 HE2 PHE 6 HE1 PHE 6 -8.131 18.900 0.036
40 HZ PHE 6 HZ PHE 6 -9.395 17.144 -1.142
41 H THR 7 HN THR 7 -5.628 14.267 0.615
42 HA THR 7 HA THR 7 -7.150 11.922 0.986
43 HB THR 7 HB THR 7 -5.320 12.611 -1.330
44 HG1 THR 7 HG1 THR 7 -6.813 14.136 -1.496
45 HG21 THR 7 HG21 THR 7 -7.255 11.139 -2.445
46 HG22 THR 7 HG22 THR 7 -7.249 10.406 -0.840
47 HG23 THR 7 HG23 THR 7 -5.774 10.427 -1.805
48 H SER 8 HN SER 8 -3.674 12.425 0.501
49 HA SER 8 HA SER 8 -2.861 9.745 0.542
50 HB2 SER 8 HB2 SER 8 -1.401 11.566 -0.212
51 HB3 SER 8 HB1 SER 8 -1.332 12.205 1.429
52 HG SER 8 HG SER 8 0.017 10.660 1.990
53 H ASP 9 HN ASP 9 -3.756 11.896 3.141
54 HA ASP 9 HA ASP 9 -2.511 10.946 5.359
55 HB2 ASP 9 HB2 ASP 9 -4.276 12.748 5.249
56 HB3 ASP 9 HB1 ASP 9 -5.486 11.473 5.258
57 H PHE 10 HN PHE 10 -5.192 9.373 3.646
58 HA PHE 10 HA PHE 10 -5.776 7.350 5.469
59 HB2 PHE 10 HB2 PHE 10 -7.105 7.802 3.432
60 HB3 PHE 10 HB1 PHE 10 -5.796 7.171 2.442
61 HD1 PHE 10 HD1 PHE 10 -7.155 5.788 5.620
62 HD2 PHE 10 HD2 PHE 10 -6.748 5.327 1.406
63 HE1 PHE 10 HE1 PHE 10 -8.130 3.534 5.773
64 HE2 PHE 10 HE2 PHE 10 -7.721 3.074 1.555
65 HZ PHE 10 HZ PHE 10 -8.414 2.174 3.739
66 HN PH8 11 HN PH8 11 -3.160 7.608 5.847
67 HA PH8 11 HA PH8 11 -2.117 4.976 5.194
68 HZ PH8 11 HZ PH8 11 3.624 2.909 0.479
69 HB PH8 11 HB2 PH8 11 -0.811 7.548 4.343
70 HBA PH8 11 HB1 PH8 11 0.149 6.114 4.661
71 HD1 PH8 11 HD1 PH8 11 1.603 4.733 3.760
72 HD2 PH8 11 HD2 PH8 11 -0.628 3.232 0.456
73 HE1 PH8 11 HE1 PH8 11 3.693 4.020 2.677
74 HE2 PH8 11 HE2 PH8 11 1.460 2.516 -0.632
75 HI PH8 11 HI2 PH8 11 -2.103 6.244 2.669
76 HIA PH8 11 HI1 PH8 11 -0.397 6.450 2.272
77 HJ PH8 11 HJ1 PH8 11 -1.762 4.070 2.272
78 HJA PH8 11 HJ2 PH8 11 -0.957 4.047 3.838
79 HN1 NH2 12 H1 NH2 12 -1.202 8.089 6.684
80 HN2 NH2 12 H2 NH2 12 -0.604 7.403 8.152
Start of MODEL 5
1 H1 HIS 1 HT1 HIS 1 6.230 17.685 2.897
2 H2 HIS 1 HT2 HIS 1 6.017 16.374 3.943
3 H3 HIS 1 HT3 HIS 1 7.176 17.553 4.294
4 HA HIS 1 HA HIS 1 5.334 17.950 5.709
5 HB2 HIS 1 HB2 HIS 1 5.364 19.863 3.360
6 HB3 HIS 1 HB1 HIS 1 4.682 20.222 4.942
7 HD1 HIS 1 HD1 HIS 1 6.679 19.700 6.938
8 HD2 HIS 1 HD2 HIS 1 7.819 20.937 3.138
9 HE1 HIS 1 HE1 HIS 1 8.992 20.649 7.206
10 HE2 HIS 1 HE2 HIS 1 9.700 21.298 4.876
11 HN KCY 2 HN KCY 2 3.243 17.606 6.154
12 HA KCY 2 HA KCY 2 1.137 16.791 5.929
13 HB KCY 2 HB2 KCY 2 1.837 16.387 3.018
14 HBA KCY 2 HB1 KCY 2 1.995 15.189 4.292
15 HG KCY 2 HG1 KCY 2 0.001 14.915 2.822
16 HGA KCY 2 HG2 KCY 2 -0.617 16.430 3.474
17 H GLU 3 HN GLU 3 2.049 18.959 3.237
18 HA GLU 3 HA GLU 3 0.346 21.016 4.004
19 HB2 GLU 3 HB2 GLU 3 1.384 20.379 1.236
20 HB3 GLU 3 HB1 GLU 3 0.681 21.915 1.724
21 HG2 GLU 3 HG2 GLU 3 2.485 22.248 3.325
22 HG3 GLU 3 HG1 GLU 3 3.181 20.694 2.877
23 H GLY 4 HN GLY 4 -1.767 20.667 4.348
24 HA2 GLY 4 HA2 GLY 4 -3.983 20.664 3.581
25 HA3 GLY 4 HA1 GLY 4 -3.429 20.038 2.038
26 H HCS 5 HN HCS 5 -1.905 17.836 3.291
27 HCA HCS 5 HA HCS 5 -2.219 15.635 3.741
28 HB2 HCS 5 HB2 HCS 5 -4.492 16.519 5.516
29 HB3 HCS 5 HB1 HCS 5 -3.522 15.063 5.669
30 HG2 HCS 5 HG2 HCS 5 -2.395 17.832 5.966
31 HG3 HCS 5 HG1 HCS 5 -3.036 16.897 7.312
32 H PHE 6 HN PHE 6 -3.340 16.335 1.377
33 HA PHE 6 HA PHE 6 -6.041 15.813 0.984
34 HB2 PHE 6 HB2 PHE 6 -4.563 16.722 -0.763
35 HB3 PHE 6 HB1 PHE 6 -3.743 15.170 -0.880
36 HD1 PHE 6 HD1 PHE 6 -7.344 16.161 -0.766
37 HD2 PHE 6 HD2 PHE 6 -4.236 14.161 -2.879
38 HE1 PHE 6 HE1 PHE 6 -8.970 15.433 -2.462
39 HE2 PHE 6 HE2 PHE 6 -5.857 13.432 -4.579
40 HZ PHE 6 HZ PHE 6 -8.227 14.067 -4.372
41 H THR 7 HN THR 7 -3.305 13.532 0.923
42 HA THR 7 HA THR 7 -5.144 11.282 0.718
43 HB THR 7 HB THR 7 -3.113 9.890 0.510
44 HG1 THR 7 HG1 THR 7 -1.210 10.694 0.978
45 HG21 THR 7 HG21 THR 7 -2.418 10.694 -1.676
46 HG22 THR 7 HG22 THR 7 -3.090 12.287 -1.328
47 HG23 THR 7 HG23 THR 7 -4.160 10.894 -1.487
48 H SER 8 HN SER 8 -5.450 12.633 3.147
49 HA SER 8 HA SER 8 -3.951 11.816 5.313
50 HB2 SER 8 HB2 SER 8 -6.922 12.303 5.096
51 HB3 SER 8 HB1 SER 8 -6.117 11.989 6.632
52 HG SER 8 HG SER 8 -6.004 14.225 4.980
53 H ASP 9 HN ASP 9 -6.614 10.072 3.746
54 HA ASP 9 HA ASP 9 -6.733 7.902 5.524
55 HB2 ASP 9 HB2 ASP 9 -7.403 7.995 2.575
56 HB3 ASP 9 HB1 ASP 9 -7.861 6.697 3.673
57 H PHE 10 HN PHE 10 -4.827 8.396 2.573
58 HA PHE 10 HA PHE 10 -3.691 5.816 2.462
59 HB2 PHE 10 HB2 PHE 10 -3.689 7.463 0.585
60 HB3 PHE 10 HB1 PHE 10 -2.496 8.414 1.461
61 HD1 PHE 10 HD1 PHE 10 -2.787 4.744 0.847
62 HD2 PHE 10 HD2 PHE 10 -0.504 8.298 0.323
63 HE1 PHE 10 HE1 PHE 10 -0.983 3.429 -0.186
64 HE2 PHE 10 HE2 PHE 10 1.303 6.989 -0.711
65 HZ PHE 10 HZ PHE 10 1.066 4.551 -0.966
66 HN PH8 11 HN PH8 11 -3.655 6.729 5.137
67 HA PH8 11 HA PH8 11 -0.851 6.319 5.757
68 HZ PH8 11 HZ PH8 11 2.612 13.215 2.353
69 HB PH8 11 HB2 PH8 11 -2.333 8.762 6.755
70 HBA PH8 11 HB1 PH8 11 -0.748 8.244 7.310
71 HD1 PH8 11 HD1 PH8 11 -1.026 11.176 3.235
72 HD2 PH8 11 HD2 PH8 11 2.001 11.504 6.209
73 HE1 PH8 11 HE1 PH8 11 0.388 12.424 1.654
74 HE2 PH8 11 HE2 PH8 11 3.418 12.753 4.634
75 HI PH8 11 HI2 PH8 11 0.156 8.587 5.069
76 HIA PH8 11 HI1 PH8 11 -1.437 9.096 4.504
77 HJ PH8 11 HJ1 PH8 11 0.034 10.460 6.746
78 HJA PH8 11 HJ2 PH8 11 -1.407 11.022 5.899
79 HN1 NH2 12 H1 NH2 12 -3.486 4.940 6.121
80 HN2 NH2 12 H2 NH2 12 -3.594 4.628 7.816
Start of MODEL 6
1 H1 HIS 1 HT1 HIS 1 5.670 17.099 8.059
2 H2 HIS 1 HT2 HIS 1 4.737 16.249 6.935
3 H3 HIS 1 HT3 HIS 1 4.000 16.953 8.283
4 HA HIS 1 HA HIS 1 4.085 19.057 7.461
5 HB2 HIS 1 HB2 HIS 1 5.751 19.789 5.806
6 HB3 HIS 1 HB1 HIS 1 6.523 19.032 7.193
7 HD1 HIS 1 HD1 HIS 1 8.414 19.017 5.092
8 HD2 HIS 1 HD2 HIS 1 5.374 16.184 5.070
9 HE1 HIS 1 HE1 HIS 1 9.227 17.167 3.596
10 HE2 HIS 1 HE2 HIS 1 7.404 15.432 3.658
11 HN KCY 2 HN KCY 2 2.465 16.866 6.687
12 HA KCY 2 HA KCY 2 1.025 16.097 5.119
13 HB KCY 2 HB2 KCY 2 3.274 16.276 3.636
14 HBA KCY 2 HB1 KCY 2 1.731 15.725 3.012
15 HG KCY 2 HG1 KCY 2 2.896 18.492 2.742
16 HGA KCY 2 HG2 KCY 2 1.282 18.028 2.212
17 H GLU 3 HN GLU 3 2.030 19.452 4.362
18 HA GLU 3 HA GLU 3 -0.504 20.513 4.990
19 HB2 GLU 3 HB2 GLU 3 1.672 21.708 3.260
20 HB3 GLU 3 HB1 GLU 3 0.316 22.587 3.950
21 HG2 GLU 3 HG2 GLU 3 1.134 22.113 6.193
22 HG3 GLU 3 HG1 GLU 3 2.481 21.200 5.516
23 H GLY 4 HN GLY 4 -2.273 19.850 3.918
24 HA2 GLY 4 HA2 GLY 4 -3.748 20.163 2.082
25 HA3 GLY 4 HA1 GLY 4 -2.359 20.316 1.021
26 H HCS 5 HN HCS 5 -1.316 17.784 2.554
27 HCA HCS 5 HA HCS 5 -2.574 15.891 0.722
28 HB2 HCS 5 HB2 HCS 5 -0.100 15.650 2.445
29 HB3 HCS 5 HB1 HCS 5 -0.697 14.391 1.374
30 HG2 HCS 5 HG2 HCS 5 -0.305 15.785 -0.555
31 HG3 HCS 5 HG1 HCS 5 0.175 17.132 0.481
32 H PHE 6 HN PHE 6 -4.256 16.654 2.724
33 HA PHE 6 HA PHE 6 -4.184 15.102 5.059
34 HB2 PHE 6 HB2 PHE 6 -6.512 15.743 5.340
35 HB3 PHE 6 HB1 PHE 6 -5.567 17.117 4.804
36 HD1 PHE 6 HD1 PHE 6 -7.782 14.423 3.486
37 HD2 PHE 6 HD2 PHE 6 -6.299 18.386 3.020
38 HE1 PHE 6 HE1 PHE 6 -9.355 14.790 1.632
39 HE2 PHE 6 HE2 PHE 6 -7.873 18.759 1.166
40 HZ PHE 6 HZ PHE 6 -9.403 16.960 0.470
41 H THR 7 HN THR 7 -5.335 14.398 1.831
42 HA THR 7 HA THR 7 -6.961 12.186 2.323
43 HB THR 7 HB THR 7 -5.166 12.660 -0.069
44 HG1 THR 7 HG1 THR 7 -6.530 14.329 -0.142
45 HG21 THR 7 HG21 THR 7 -7.286 10.662 0.531
46 HG22 THR 7 HG22 THR 7 -5.829 10.506 -0.450
47 HG23 THR 7 HG23 THR 7 -7.239 11.346 -1.094
48 H SER 8 HN SER 8 -3.461 12.455 2.184
49 HA SER 8 HA SER 8 -2.524 9.954 1.785
50 HB2 SER 8 HB2 SER 8 -1.608 11.882 3.927
51 HB3 SER 8 HB1 SER 8 -0.681 10.494 3.363
52 HG SER 8 HG SER 8 -0.093 12.456 2.312
53 H ASP 9 HN ASP 9 -4.286 10.992 4.636
54 HA ASP 9 HA ASP 9 -3.667 9.096 6.515
55 HB2 ASP 9 HB2 ASP 9 -5.266 11.034 6.750
56 HB3 ASP 9 HB1 ASP 9 -6.481 10.047 5.952
57 H PHE 10 HN PHE 10 -5.392 8.559 3.523
58 HA PHE 10 HA PHE 10 -6.906 6.328 4.094
59 HB2 PHE 10 HB2 PHE 10 -6.783 5.757 1.736
60 HB3 PHE 10 HB1 PHE 10 -6.947 7.496 1.924
61 HD1 PHE 10 HD2 PHE 10 -4.285 4.902 1.514
62 HD2 PHE 10 HD1 PHE 10 -5.600 8.856 0.652
63 HE1 PHE 10 HE2 PHE 10 -2.328 5.234 0.064
64 HE2 PHE 10 HE1 PHE 10 -3.648 9.192 -0.804
65 HZ PHE 10 HZ PHE 10 -2.006 7.381 -1.097
66 HN PH8 11 HN PH8 11 -3.416 6.510 3.696
67 HA PH8 11 HA PH8 11 -2.876 3.784 3.316
68 HZ PH8 11 HZ PH8 11 2.228 9.342 6.338
69 HB PH8 11 HB2 PH8 11 -1.184 5.871 4.703
70 HBA PH8 11 HB1 PH8 11 -0.612 4.292 4.179
71 HD1 PH8 11 HD1 PH8 11 2.043 5.451 4.609
72 HD2 PH8 11 HD2 PH8 11 0.008 8.697 2.757
73 HE1 PH8 11 HE1 PH8 11 2.845 6.959 6.380
74 HE2 PH8 11 HE2 PH8 11 0.808 10.211 4.524
75 HI PH8 11 HI2 PH8 11 -1.209 4.919 1.849
76 HIA PH8 11 HI1 PH8 11 -1.590 6.539 2.434
77 HJ PH8 11 HJ1 PH8 11 0.632 6.544 1.531
78 HJA PH8 11 HJ2 PH8 11 1.083 5.152 2.511
79 HN1 NH2 12 H1 NH2 12 -3.130 5.665 6.315
80 HN2 NH2 12 H2 NH2 12 -3.246 4.299 7.365
Start of MODEL 7
1 H1 HIS 1 HT1 HIS 1 5.248 23.134 6.984
2 H2 HIS 1 HT2 HIS 1 5.492 21.461 7.045
3 H3 HIS 1 HT3 HIS 1 3.926 22.082 6.887
4 HA HIS 1 HA HIS 1 4.717 23.137 4.746
5 HB2 HIS 1 HB2 HIS 1 7.110 22.799 5.242
6 HB3 HIS 1 HB1 HIS 1 6.881 21.056 5.147
7 HD1 HIS 1 HD1 HIS 1 6.055 23.964 2.814
8 HD2 HIS 1 HD2 HIS 1 7.748 20.169 2.757
9 HE1 HIS 1 HE1 HIS 1 6.697 23.550 0.417
10 HE2 HIS 1 HE2 HIS 1 7.776 21.272 0.418
11 HN KCY 2 HN KCY 2 4.532 19.868 6.069
12 HA KCY 2 HA KCY 2 3.301 18.049 5.493
13 HB KCY 2 HB2 KCY 2 4.014 18.959 2.700
14 HBA KCY 2 HB1 KCY 2 4.998 17.933 3.728
15 HG KCY 2 HG1 KCY 2 3.987 16.490 2.200
16 HGA KCY 2 HG2 KCY 2 2.417 17.277 2.355
17 H GLU 3 HN GLU 3 2.018 20.826 5.573
18 HA GLU 3 HA GLU 3 -0.603 20.236 5.507
19 HB2 GLU 3 HB2 GLU 3 0.627 22.853 4.622
20 HB3 GLU 3 HB1 GLU 3 -1.060 22.639 5.064
21 HG2 GLU 3 HG2 GLU 3 -0.413 22.034 7.324
22 HG3 GLU 3 HG1 GLU 3 1.290 22.182 6.890
23 H GLY 4 HN GLY 4 -1.547 19.050 4.005
24 HA2 GLY 4 HA2 GLY 4 -2.698 19.929 1.743
25 HA3 GLY 4 HA1 GLY 4 -1.087 19.520 1.179
26 H HCS 5 HN HCS 5 -0.860 17.278 3.100
27 HCA HCS 5 HA HCS 5 -2.000 15.246 1.444
28 HB2 HCS 5 HB2 HCS 5 -0.488 15.081 4.060
29 HB3 HCS 5 HB1 HCS 5 -0.938 13.691 3.080
30 HG2 HCS 5 HG2 HCS 5 0.467 14.394 1.293
31 HG3 HCS 5 HG1 HCS 5 0.771 15.950 2.067
32 H PHE 6 HN PHE 6 -4.223 16.328 1.984
33 HA PHE 6 HA PHE 6 -5.543 15.908 4.398
34 HB2 PHE 6 HB2 PHE 6 -6.437 17.317 2.614
35 HB3 PHE 6 HB1 PHE 6 -6.667 15.902 1.595
36 HD1 PHE 6 HD1 PHE 6 -7.828 17.651 4.613
37 HD2 PHE 6 HD2 PHE 6 -8.557 14.467 1.884
38 HE1 PHE 6 HE1 PHE 6 -10.075 17.350 5.569
39 HE2 PHE 6 HE2 PHE 6 -10.807 14.163 2.832
40 HZ PHE 6 HZ PHE 6 -11.569 15.607 4.677
41 H THR 7 HN THR 7 -5.528 13.835 1.490
42 HA THR 7 HA THR 7 -6.881 11.708 2.931
43 HB THR 7 HB THR 7 -6.719 10.464 0.776
44 HG1 THR 7 HG1 THR 7 -5.989 11.726 -1.055
45 HG21 THR 7 HG21 THR 7 -8.707 11.750 1.174
46 HG22 THR 7 HG22 THR 7 -8.228 11.995 -0.507
47 HG23 THR 7 HG23 THR 7 -7.895 13.240 0.695
48 H SER 8 HN SER 8 -4.293 12.375 3.994
49 HA SER 8 HA SER 8 -2.267 10.655 3.065
50 HB2 SER 8 HB2 SER 8 -1.894 12.589 4.607
51 HB3 SER 8 HB1 SER 8 -2.640 11.650 5.900
52 HG SER 8 HG SER 8 -0.873 10.517 6.091
53 H ASP 9 HN ASP 9 -4.819 10.223 5.490
54 HA ASP 9 HA ASP 9 -3.943 7.497 6.018
55 HB2 ASP 9 HB2 ASP 9 -6.182 9.161 7.177
56 HB3 ASP 9 HB1 ASP 9 -5.905 7.478 7.609
57 H PHE 10 HN PHE 10 -4.940 8.187 3.335
58 HA PHE 10 HA PHE 10 -7.569 7.156 3.015
59 HB2 PHE 10 HB2 PHE 10 -7.215 7.333 0.700
60 HB3 PHE 10 HB1 PHE 10 -6.215 8.612 1.370
61 HD1 PHE 10 HD2 PHE 10 -3.710 8.163 1.622
62 HD2 PHE 10 HD1 PHE 10 -6.312 5.674 -0.646
63 HE1 PHE 10 HE2 PHE 10 -1.773 7.231 0.429
64 HE2 PHE 10 HE1 PHE 10 -4.379 4.734 -1.839
65 HZ PHE 10 HZ PHE 10 -2.106 5.514 -1.304
66 HN PH8 11 HN PH8 11 -4.343 5.763 2.928
67 HA PH8 11 HA PH8 11 -5.321 3.136 2.226
68 HZ PH8 11 HZ PH8 11 2.354 6.761 6.325
69 HB PH8 11 HB2 PH8 11 -2.870 2.510 2.552
70 HBA PH8 11 HB1 PH8 11 -3.245 3.624 1.250
71 HD1 PH8 11 HD1 PH8 11 0.523 3.689 4.006
72 HD2 PH8 11 HD2 PH8 11 -1.892 6.578 5.992
73 HE1 PH8 11 HE1 PH8 11 2.549 4.769 4.890
74 HE2 PH8 11 HE2 PH8 11 0.131 7.663 6.879
75 HI PH8 11 HI2 PH8 11 -1.232 4.293 2.432
76 HIA PH8 11 HI1 PH8 11 -2.500 5.502 2.619
77 HJ PH8 11 HJ1 PH8 11 -2.033 3.357 4.670
78 HJA PH8 11 HJ2 PH8 11 -2.919 4.870 4.848
79 HN1 NH2 12 H1 NH2 12 -5.936 4.562 4.912
80 HN2 NH2 12 H2 NH2 12 -5.588 3.337 6.078
Start of MODEL 8
1 H1 HIS 1 HT1 HIS 1 6.382 21.343 5.282
2 H2 HIS 1 HT2 HIS 1 5.555 22.134 6.528
3 H3 HIS 1 HT3 HIS 1 6.567 23.012 5.498
4 HA HIS 1 HA HIS 1 4.135 23.253 5.051
5 HB2 HIS 1 HB2 HIS 1 6.358 23.106 3.363
6 HB3 HIS 1 HB1 HIS 1 5.129 22.153 2.539
7 HD1 HIS 1 HD1 HIS 1 2.636 23.613 2.670
8 HD2 HIS 1 HD2 HIS 1 6.256 25.649 2.502
9 HE1 HIS 1 HE1 HIS 1 2.075 25.917 1.831
10 HE2 HIS 1 HE2 HIS 1 4.268 27.156 1.821
11 HN KCY 2 HN KCY 2 3.800 20.961 6.451
12 HA KCY 2 HA KCY 2 2.533 19.074 6.607
13 HB KCY 2 HB2 KCY 2 3.522 18.483 3.813
14 HBA KCY 2 HB1 KCY 2 4.469 18.200 5.263
15 HG KCY 2 HG1 KCY 2 1.773 16.941 4.876
16 HGA KCY 2 HG2 KCY 2 3.066 16.470 5.979
17 H GLU 3 HN GLU 3 1.510 21.588 5.081
18 HA GLU 3 HA GLU 3 -1.126 20.790 4.729
19 HB2 GLU 3 HB2 GLU 3 0.300 23.108 3.400
20 HB3 GLU 3 HB1 GLU 3 -1.444 22.928 3.534
21 HG2 GLU 3 HG2 GLU 3 -1.328 23.111 5.932
22 HG3 GLU 3 HG1 GLU 3 0.432 23.143 5.880
23 H GLY 4 HN GLY 4 -1.421 19.002 3.496
24 HA2 GLY 4 HA2 GLY 4 -1.940 19.162 0.816
25 HA3 GLY 4 HA1 GLY 4 -0.245 18.710 0.892
26 H HCS 5 HN HCS 5 -0.311 17.033 3.160
27 HCA HCS 5 HA HCS 5 -1.522 14.680 1.953
28 HB2 HCS 5 HB2 HCS 5 0.328 14.992 4.319
29 HB3 HCS 5 HB1 HCS 5 -0.332 13.449 3.802
30 HG2 HCS 5 HG2 HCS 5 1.782 13.496 2.852
31 HG3 HCS 5 HG1 HCS 5 0.722 13.978 1.526
32 H PHE 6 HN PHE 6 -3.511 16.375 2.863
33 HA PHE 6 HA PHE 6 -4.417 15.858 5.473
34 HB2 PHE 6 HB2 PHE 6 -5.286 17.681 4.030
35 HB3 PHE 6 HB1 PHE 6 -6.082 16.479 3.024
36 HD1 PHE 6 HD2 PHE 6 -5.950 16.133 6.675
37 HD2 PHE 6 HD1 PHE 6 -8.260 17.438 3.346
38 HE1 PHE 6 HE2 PHE 6 -7.942 16.262 8.112
39 HE2 PHE 6 HE1 PHE 6 -10.255 17.572 4.779
40 HZ PHE 6 HZ PHE 6 -10.098 16.982 7.165
41 H THR 7 HN THR 7 -4.968 14.157 2.408
42 HA THR 7 HA THR 7 -6.621 12.156 3.732
43 HB THR 7 HB THR 7 -5.768 12.200 0.831
44 HG1 THR 7 HG1 THR 7 -8.022 13.390 2.111
45 HG21 THR 7 HG21 THR 7 -6.890 10.153 2.143
46 HG22 THR 7 HG22 THR 7 -7.257 10.523 0.461
47 HG23 THR 7 HG23 THR 7 -8.349 11.056 1.739
48 H SER 8 HN SER 8 -3.916 12.215 4.672
49 HA SER 8 HA SER 8 -2.149 10.437 3.472
50 HB2 SER 8 HB2 SER 8 -2.648 10.952 6.411
51 HB3 SER 8 HB1 SER 8 -1.294 10.003 5.801
52 HG SER 8 HG SER 8 -0.300 11.797 5.419
53 H ASP 9 HN ASP 9 -4.717 9.725 5.828
54 HA ASP 9 HA ASP 9 -4.274 6.907 5.807
55 HB2 ASP 9 HB2 ASP 9 -6.357 6.773 7.106
56 HB3 ASP 9 HB1 ASP 9 -5.290 8.025 7.732
57 H PHE 10 HN PHE 10 -4.584 7.962 3.144
58 HA PHE 10 HA PHE 10 -7.094 7.571 2.004
59 HB2 PHE 10 HB2 PHE 10 -5.167 8.561 0.811
60 HB3 PHE 10 HB1 PHE 10 -4.403 6.977 0.752
61 HD1 PHE 10 HD1 PHE 10 -7.918 8.050 0.096
62 HD2 PHE 10 HD2 PHE 10 -4.359 6.295 -1.446
63 HE1 PHE 10 HE1 PHE 10 -9.079 7.561 -2.017
64 HE2 PHE 10 HE2 PHE 10 -5.514 5.805 -3.561
65 HZ PHE 10 HZ PHE 10 -7.877 6.437 -3.849
66 HN PH8 11 HN PH8 11 -4.600 5.231 2.861
67 HA PH8 11 HA PH8 11 -5.516 2.969 1.534
68 HZ PH8 11 HZ PH8 11 -6.830 -4.080 1.610
69 HB PH8 11 HB2 PH8 11 -3.380 3.045 2.733
70 HBA PH8 11 HB1 PH8 11 -4.230 3.149 4.268
71 HD1 PH8 11 HD1 PH8 11 -4.186 -1.495 3.727
72 HD2 PH8 11 HD2 PH8 11 -5.852 -0.251 0.013
73 HE1 PH8 11 HE1 PH8 11 -5.390 -3.632 3.556
74 HE2 PH8 11 HE2 PH8 11 -7.060 -2.386 -0.164
75 HI PH8 11 HI2 PH8 11 -3.446 0.907 3.958
76 HIA PH8 11 HI1 PH8 11 -5.206 0.919 3.834
77 HJ PH8 11 HJ1 PH8 11 -3.155 0.390 1.763
78 HJA PH8 11 HJ2 PH8 11 -4.602 1.255 1.253
79 HN1 NH2 12 H1 NH2 12 -6.510 4.251 4.690
80 HN2 NH2 12 H2 NH2 12 -7.913 3.256 4.854
Start of MODEL 9
1 H1 HIS 1 HT1 HIS 1 6.408 17.465 6.352
2 H2 HIS 1 HT2 HIS 1 5.720 17.667 4.820
3 H3 HIS 1 HT3 HIS 1 5.392 16.271 5.717
4 HA HIS 1 HA HIS 1 4.252 17.585 7.398
5 HB2 HIS 1 HB2 HIS 1 5.693 19.630 6.733
6 HB3 HIS 1 HB1 HIS 1 4.486 19.905 5.483
7 HD1 HIS 1 HD1 HIS 1 1.881 19.870 6.676
8 HD2 HIS 1 HD2 HIS 1 5.154 21.082 8.924
9 HE1 HIS 1 HE1 HIS 1 0.930 21.222 8.567
10 HE2 HIS 1 HE2 HIS 1 2.922 21.858 9.971
11 HN KCY 2 HN KCY 2 2.076 17.353 7.265
12 HA KCY 2 HA KCY 2 0.089 16.656 6.416
13 HB KCY 2 HB2 KCY 2 -0.100 15.707 4.236
14 HBA KCY 2 HB1 KCY 2 1.371 16.500 3.692
15 HG KCY 2 HG1 KCY 2 1.279 14.413 5.860
16 HGA KCY 2 HG2 KCY 2 2.712 15.090 5.084
17 H GLU 3 HN GLU 3 1.748 19.240 4.677
18 HA GLU 3 HA GLU 3 -0.465 20.958 4.902
19 HB2 GLU 3 HB2 GLU 3 0.846 22.488 3.434
20 HB3 GLU 3 HB1 GLU 3 1.741 21.892 4.823
21 HG2 GLU 3 HG2 GLU 3 2.831 20.225 3.363
22 HG3 GLU 3 HG1 GLU 3 1.983 20.920 1.983
23 H GLY 4 HN GLY 4 -2.319 20.511 3.924
24 HA2 GLY 4 HA2 GLY 4 -3.862 20.128 2.262
25 HA3 GLY 4 HA1 GLY 4 -2.715 20.911 1.186
26 H HCS 5 HN HCS 5 -2.305 17.924 3.008
27 HCA HCS 5 HA HCS 5 -2.197 16.433 0.470
28 HB2 HCS 5 HB2 HCS 5 0.058 16.797 1.172
29 HB3 HCS 5 HB1 HCS 5 -0.320 16.353 2.818
30 HG2 HCS 5 HG2 HCS 5 -0.683 14.028 2.089
31 HG3 HCS 5 HG1 HCS 5 -0.240 14.505 0.447
32 H PHE 6 HN PHE 6 -4.481 16.143 1.156
33 HA PHE 6 HA PHE 6 -5.359 14.803 3.405
34 HB2 PHE 6 HB2 PHE 6 -6.832 15.856 1.717
35 HB3 PHE 6 HB1 PHE 6 -6.479 14.537 0.608
36 HD1 PHE 6 HD1 PHE 6 -7.265 14.509 4.252
37 HD2 PHE 6 HD2 PHE 6 -8.442 13.359 0.326
38 HE1 PHE 6 HE1 PHE 6 -9.139 13.225 5.195
39 HE2 PHE 6 HE2 PHE 6 -10.318 12.073 1.263
40 HZ PHE 6 HZ PHE 6 -10.669 12.005 3.700
41 H THR 7 HN THR 7 -3.793 13.471 0.559
42 HA THR 7 HA THR 7 -4.464 10.817 0.633
43 HB THR 7 HB THR 7 -2.192 10.311 -0.238
44 HG1 THR 7 HG1 THR 7 -0.760 11.661 0.631
45 HG21 THR 7 HG21 THR 7 -2.403 11.554 -2.279
46 HG22 THR 7 HG22 THR 7 -3.345 12.810 -1.476
47 HG23 THR 7 HG23 THR 7 -4.026 11.197 -1.689
48 H SER 8 HN SER 8 -2.205 12.503 2.764
49 HA SER 8 HA SER 8 -0.909 10.447 4.030
50 HB2 SER 8 HB2 SER 8 -0.484 12.829 4.494
51 HB3 SER 8 HB1 SER 8 -2.022 12.937 5.347
52 HG SER 8 HG SER 8 0.094 12.494 6.544
53 H ASP 9 HN ASP 9 -4.156 11.681 4.744
54 HA ASP 9 HA ASP 9 -4.726 10.151 7.001
55 HB2 ASP 9 HB2 ASP 9 -6.160 11.989 6.287
56 HB3 ASP 9 HB1 ASP 9 -6.596 11.114 4.824
57 H PHE 10 HN PHE 10 -5.343 9.417 3.576
58 HA PHE 10 HA PHE 10 -6.397 6.811 4.083
59 HB2 PHE 10 HB2 PHE 10 -5.482 8.224 1.582
60 HB3 PHE 10 HB1 PHE 10 -5.996 6.542 1.555
61 HD1 PHE 10 HD2 PHE 10 -7.408 9.413 3.473
62 HD2 PHE 10 HD1 PHE 10 -7.986 6.543 0.383
63 HE1 PHE 10 HE2 PHE 10 -9.751 10.119 3.260
64 HE2 PHE 10 HE1 PHE 10 -10.331 7.249 0.164
65 HZ PHE 10 HZ PHE 10 -11.217 9.039 1.604
66 HN PH8 11 HN PH8 11 -4.524 6.338 5.556
67 HA PH8 11 HA PH8 11 -2.965 4.293 4.600
68 HZ PH8 11 HZ PH8 11 1.812 10.557 6.306
69 HB PH8 11 HB2 PH8 11 -1.856 5.993 3.207
70 HBA PH8 11 HB1 PH8 11 -1.427 6.900 4.648
71 HD1 PH8 11 HD1 PH8 11 -0.386 7.129 7.564
72 HD2 PH8 11 HD2 PH8 11 2.142 6.896 4.149
73 HE1 PH8 11 HE1 PH8 11 0.233 9.491 7.866
74 HE2 PH8 11 HE2 PH8 11 2.767 9.257 4.445
75 HI PH8 11 HI2 PH8 11 -0.514 4.071 4.303
76 HIA PH8 11 HI1 PH8 11 0.342 5.400 3.522
77 HJ PH8 11 HJ1 PH8 11 1.359 4.821 5.664
78 HJA PH8 11 HJ2 PH8 11 -0.170 5.119 6.482
79 HN1 NH2 12 H1 NH2 12 -3.080 7.033 6.819
80 HN2 NH2 12 H2 NH2 12 -2.539 6.164 8.213
Start of MODEL 10
1 H1 HIS 1 HT1 HIS 1 5.281 18.884 7.182
2 H2 HIS 1 HT2 HIS 1 5.649 17.337 7.752
3 H3 HIS 1 HT3 HIS 1 5.150 18.537 8.833
4 HA HIS 1 HA HIS 1 3.543 16.668 7.823
5 HB2 HIS 1 HB2 HIS 1 1.677 18.191 8.512
6 HB3 HIS 1 HB1 HIS 1 2.965 18.051 9.698
7 HD1 HIS 1 HD1 HIS 1 1.441 20.381 10.290
8 HD2 HIS 1 HD2 HIS 1 4.293 20.537 7.271
9 HE1 HIS 1 HE1 HIS 1 1.984 22.818 10.000
10 HE2 HIS 1 HE2 HIS 1 3.762 22.881 8.217
11 HN KCY 2 HN KCY 2 2.399 16.192 6.075
12 HA KCY 2 HA KCY 2 1.759 16.178 3.895
13 HB KCY 2 HB2 KCY 2 3.335 18.749 3.760
14 HBA KCY 2 HB1 KCY 2 3.822 17.161 3.190
15 HG KCY 2 HG1 KCY 2 3.197 18.682 1.368
16 HGA KCY 2 HG2 KCY 2 1.572 18.803 2.043
17 H GLU 3 HN GLU 3 1.513 19.534 5.134
18 HA GLU 3 HA GLU 3 -1.273 19.541 5.370
19 HB2 GLU 3 HB2 GLU 3 0.165 21.212 6.448
20 HB3 GLU 3 HB1 GLU 3 0.600 21.871 4.879
21 HG2 GLU 3 HG2 GLU 3 -1.012 23.311 5.867
22 HG3 GLU 3 HG1 GLU 3 -1.784 22.468 4.528
23 H GLY 4 HN GLY 4 -2.411 18.817 3.634
24 HA2 GLY 4 HA2 GLY 4 -3.515 20.181 1.702
25 HA3 GLY 4 HA1 GLY 4 -1.911 20.020 1.002
26 H HCS 5 HN HCS 5 -1.455 17.347 2.047
27 HCA HCS 5 HA HCS 5 -3.165 15.846 0.192
28 HB2 HCS 5 HB2 HCS 5 -0.463 15.117 1.351
29 HB3 HCS 5 HB1 HCS 5 -1.386 14.128 0.231
30 HG2 HCS 5 HG2 HCS 5 0.222 15.173 -1.090
31 HG3 HCS 5 HG1 HCS 5 -1.248 16.108 -1.369
32 H PHE 6 HN PHE 6 -4.413 16.439 2.472
33 HA PHE 6 HA PHE 6 -4.085 14.842 4.701
34 HB2 PHE 6 HB2 PHE 6 -6.657 15.889 3.507
35 HB3 PHE 6 HB1 PHE 6 -6.507 15.195 5.109
36 HD1 PHE 6 HD1 PHE 6 -5.199 17.974 3.003
37 HD2 PHE 6 HD2 PHE 6 -6.013 16.532 6.925
38 HE1 PHE 6 HE1 PHE 6 -4.636 20.181 3.928
39 HE2 PHE 6 HE2 PHE 6 -5.454 18.739 7.854
40 HZ PHE 6 HZ PHE 6 -4.766 20.565 6.355
41 H THR 7 HN THR 7 -5.763 14.106 1.673
42 HA THR 7 HA THR 7 -7.029 11.735 2.388
43 HB THR 7 HB THR 7 -5.774 12.382 -0.289
44 HG1 THR 7 HG1 THR 7 -7.541 13.538 -0.688
45 HG21 THR 7 HG21 THR 7 -6.319 10.100 -0.360
46 HG22 THR 7 HG22 THR 7 -7.716 10.902 -1.079
47 HG23 THR 7 HG23 THR 7 -7.788 10.330 0.588
48 H SER 8 HN SER 8 -3.715 12.252 1.213
49 HA SER 8 HA SER 8 -2.875 9.629 0.934
50 HB2 SER 8 HB2 SER 8 -1.515 11.577 0.268
51 HB3 SER 8 HB1 SER 8 -1.243 11.962 1.968
52 HG SER 8 HG SER 8 0.257 10.458 0.526
53 H ASP 9 HN ASP 9 -2.970 11.629 3.854
54 HA ASP 9 HA ASP 9 -1.706 9.851 5.610
55 HB2 ASP 9 HB2 ASP 9 -3.871 11.886 6.194
56 HB3 ASP 9 HB1 ASP 9 -2.881 11.092 7.412
57 H PHE 10 HN PHE 10 -5.122 10.191 4.719
58 HA PHE 10 HA PHE 10 -6.155 8.261 6.491
59 HB2 PHE 10 HB2 PHE 10 -7.165 9.348 3.861
60 HB3 PHE 10 HB1 PHE 10 -8.065 8.152 4.783
61 HD1 PHE 10 HD2 PHE 10 -6.168 11.177 5.900
62 HD2 PHE 10 HD1 PHE 10 -9.928 9.201 5.621
63 HE1 PHE 10 HE2 PHE 10 -7.203 12.966 7.227
64 HE2 PHE 10 HE1 PHE 10 -10.968 10.990 6.948
65 HZ PHE 10 HZ PHE 10 -9.606 12.876 7.754
66 HN PH8 11 HN PH8 11 -3.903 7.108 5.684
67 HA PH8 11 HA PH8 11 -4.689 4.559 4.825
68 HZ PH8 11 HZ PH8 11 1.467 4.094 -1.237
69 HB PH8 11 HB2 PH8 11 -4.934 5.668 2.637
70 HBA PH8 11 HB1 PH8 11 -3.254 6.180 2.711
71 HD1 PH8 11 HD1 PH8 11 -1.562 6.142 0.954
72 HD2 PH8 11 HD2 PH8 11 -2.325 2.253 -0.599
73 HE1 PH8 11 HE1 PH8 11 0.710 6.076 0.013
74 HE2 PH8 11 HE2 PH8 11 -0.054 2.181 -1.543
75 HI PH8 11 HI2 PH8 11 -2.542 3.838 2.688
76 HIA PH8 11 HI1 PH8 11 -4.231 3.332 2.598
77 HJ PH8 11 HJ1 PH8 11 -3.937 5.185 0.543
78 HJA PH8 11 HJ2 PH8 11 -4.054 3.434 0.385
79 HN1 NH2 12 H1 NH2 12 -2.023 6.889 4.906
80 HN2 NH2 12 H2 NH2 12 -0.843 5.792 5.529
Start of MODEL 11
1 H1 HIS 1 HT1 HIS 1 6.273 21.938 7.163
2 H2 HIS 1 HT2 HIS 1 6.178 22.309 5.516
3 H3 HIS 1 HT3 HIS 1 6.275 20.695 6.015
4 HA HIS 1 HA HIS 1 4.116 21.250 7.317
5 HB2 HIS 1 HB2 HIS 1 4.162 23.294 5.080
6 HB3 HIS 1 HB1 HIS 1 2.753 22.913 6.064
7 HD1 HIS 1 HD1 HIS 1 3.291 23.283 8.791
8 HD2 HIS 1 HD2 HIS 1 5.532 25.418 6.021
9 HE1 HIS 1 HE1 HIS 1 4.285 25.205 10.069
10 HE2 HIS 1 HE2 HIS 1 5.761 26.387 8.406
11 HN KCY 2 HN KCY 2 3.223 19.369 6.791
12 HA KCY 2 HA KCY 2 2.661 17.508 5.571
13 HB KCY 2 HB2 KCY 2 3.352 18.995 3.038
14 HBA KCY 2 HB1 KCY 2 4.537 18.111 3.991
15 HG KCY 2 HG1 KCY 2 3.784 16.767 2.132
16 HGA KCY 2 HG2 KCY 2 2.104 16.956 2.641
17 H GLU 3 HN GLU 3 1.464 20.686 4.998
18 HA GLU 3 HA GLU 3 -1.218 19.841 4.986
19 HB2 GLU 3 HB2 GLU 3 -0.057 22.503 4.132
20 HB3 GLU 3 HB1 GLU 3 -1.756 22.195 4.467
21 HG2 GLU 3 HG2 GLU 3 -1.215 21.680 6.786
22 HG3 GLU 3 HG1 GLU 3 0.493 21.959 6.455
23 H GLY 4 HN GLY 4 -1.793 18.472 3.393
24 HA2 GLY 4 HA2 GLY 4 -2.773 19.267 1.007
25 HA3 GLY 4 HA1 GLY 4 -1.079 18.984 0.636
26 H HCS 5 HN HCS 5 -0.701 16.755 2.406
27 HCA HCS 5 HA HCS 5 -2.030 14.725 0.777
28 HB2 HCS 5 HB2 HCS 5 -0.366 13.172 1.699
29 HB3 HCS 5 HB1 HCS 5 0.391 14.582 0.974
30 HG2 HCS 5 HG2 HCS 5 0.528 15.543 3.313
31 HG3 HCS 5 HG1 HCS 5 0.077 13.937 3.890
32 H PHE 6 HN PHE 6 -3.764 15.947 2.557
33 HA PHE 6 HA PHE 6 -4.086 14.665 5.031
34 HB2 PHE 6 HB2 PHE 6 -5.260 16.734 4.463
35 HB3 PHE 6 HB1 PHE 6 -6.175 15.895 3.217
36 HD1 PHE 6 HD2 PHE 6 -5.412 14.754 6.674
37 HD2 PHE 6 HD1 PHE 6 -8.371 16.112 3.931
38 HE1 PHE 6 HE2 PHE 6 -7.168 14.235 8.315
39 HE2 PHE 6 HE1 PHE 6 -10.131 15.595 5.569
40 HZ PHE 6 HZ PHE 6 -9.530 14.655 7.764
41 H THR 7 HN THR 7 -5.375 13.877 1.819
42 HA THR 7 HA THR 7 -7.014 11.730 2.571
43 HB THR 7 HB THR 7 -5.561 12.127 -0.053
44 HG1 THR 7 HG1 THR 7 -6.927 13.737 -0.196
45 HG21 THR 7 HG21 THR 7 -7.249 10.686 -1.024
46 HG22 THR 7 HG22 THR 7 -8.042 10.505 0.543
47 HG23 THR 7 HG23 THR 7 -6.433 9.825 0.282
48 H SER 8 HN SER 8 -3.549 11.899 1.974
49 HA SER 8 HA SER 8 -2.900 9.251 1.565
50 HB2 SER 8 HB2 SER 8 -1.270 11.106 1.481
51 HB3 SER 8 HB1 SER 8 -1.339 11.233 3.238
52 HG SER 8 HG SER 8 0.378 9.863 2.094
53 H ASP 9 HN ASP 9 -3.568 10.879 4.636
54 HA ASP 9 HA ASP 9 -2.851 8.801 6.372
55 HB2 ASP 9 HB2 ASP 9 -3.265 11.030 7.217
56 HB3 ASP 9 HB1 ASP 9 -4.938 10.972 6.670
57 H PHE 10 HN PHE 10 -5.968 9.551 4.838
58 HA PHE 10 HA PHE 10 -7.473 7.496 6.024
59 HB2 PHE 10 HB2 PHE 10 -7.836 8.787 3.310
60 HB3 PHE 10 HB1 PHE 10 -9.046 7.822 4.147
61 HD1 PHE 10 HD2 PHE 10 -8.196 9.090 6.929
62 HD2 PHE 10 HD1 PHE 10 -9.374 10.656 3.150
63 HE1 PHE 10 HE2 PHE 10 -9.050 11.113 8.037
64 HE2 PHE 10 HE1 PHE 10 -10.230 12.680 4.253
65 HZ PHE 10 HZ PHE 10 -10.071 12.908 6.699
66 HN PH8 11 HN PH8 11 -5.684 7.604 2.975
67 HA PH8 11 HA PH8 11 -6.145 4.743 2.586
68 HZ PH8 11 HZ PH8 11 -10.217 3.415 -3.393
69 HB PH8 11 HB2 PH8 11 -6.491 6.375 0.715
70 HBA PH8 11 HB1 PH8 11 -4.767 6.709 0.748
71 HD1 PH8 11 HD1 PH8 11 -5.955 3.365 -3.409
72 HD2 PH8 11 HD2 PH8 11 -8.041 5.931 -0.728
73 HE1 PH8 11 HE1 PH8 11 -8.098 2.543 -4.294
74 HE2 PH8 11 HE2 PH8 11 -10.186 5.111 -1.608
75 HI PH8 11 HI2 PH8 11 -4.252 4.476 0.068
76 HIA PH8 11 HI1 PH8 11 -5.937 3.983 0.240
77 HJ PH8 11 HJ1 PH8 11 -4.749 4.811 -2.086
78 HJA PH8 11 HJ2 PH8 11 -5.542 6.282 -1.528
79 HN1 NH2 12 H1 NH2 12 -4.455 5.515 4.759
80 HN2 NH2 12 H2 NH2 12 -2.866 4.932 4.417
Start of MODEL 12
1 H1 HIS 1 HT1 HIS 1 5.591 18.032 8.437
2 H2 HIS 1 HT2 HIS 1 4.945 19.227 7.428
3 H3 HIS 1 HT3 HIS 1 5.764 17.907 6.758
4 HA HIS 1 HA HIS 1 4.064 16.401 7.589
5 HB2 HIS 1 HB2 HIS 1 3.392 17.745 9.521
6 HB3 HIS 1 HB1 HIS 1 2.741 18.985 8.454
7 HD1 HIS 1 HD1 HIS 1 2.181 15.228 8.855
8 HD2 HIS 1 HD2 HIS 1 0.057 18.756 8.294
9 HE1 HIS 1 HE1 HIS 1 -0.238 14.549 8.761
10 HE2 HIS 1 HE2 HIS 1 -1.504 16.695 8.400
11 HN KCY 2 HN KCY 2 2.514 15.745 6.146
12 HA KCY 2 HA KCY 2 1.545 15.541 4.104
13 HB KCY 2 HB2 KCY 2 2.825 18.168 3.333
14 HBA KCY 2 HB1 KCY 2 3.671 16.630 3.270
15 HG KCY 2 HG1 KCY 2 2.071 15.798 1.632
16 HGA KCY 2 HG2 KCY 2 2.836 17.289 1.077
17 H GLU 3 HN GLU 3 1.512 19.007 5.018
18 HA GLU 3 HA GLU 3 -1.282 19.011 5.522
19 HB2 GLU 3 HB2 GLU 3 0.289 20.599 6.583
20 HB3 GLU 3 HB1 GLU 3 0.572 21.352 5.021
21 HG2 GLU 3 HG2 GLU 3 -1.804 21.984 4.921
22 HG3 GLU 3 HG1 GLU 3 -2.038 21.280 6.520
23 H GLY 4 HN GLY 4 -2.590 18.482 3.862
24 HA2 GLY 4 HA2 GLY 4 -3.806 19.800 2.064
25 HA3 GLY 4 HA1 GLY 4 -2.227 19.911 1.299
26 H HCS 5 HN HCS 5 -1.696 17.086 2.331
27 HCA HCS 5 HA HCS 5 -3.051 15.677 0.144
28 HB2 HCS 5 HB2 HCS 5 -0.428 15.225 1.562
29 HB3 HCS 5 HB1 HCS 5 -1.187 13.944 0.634
30 HG2 HCS 5 HG2 HCS 5 0.423 14.952 -0.765
31 HG3 HCS 5 HG1 HCS 5 -1.155 15.476 -1.344
32 H PHE 6 HN PHE 6 -4.559 16.152 2.348
33 HA PHE 6 HA PHE 6 -4.539 14.472 4.495
34 HB2 PHE 6 HB2 PHE 6 -6.903 15.521 2.940
35 HB3 PHE 6 HB1 PHE 6 -7.048 14.680 4.472
36 HD1 PHE 6 HD1 PHE 6 -5.384 17.637 2.930
37 HD2 PHE 6 HD2 PHE 6 -6.987 15.863 6.453
38 HE1 PHE 6 HE1 PHE 6 -5.056 19.751 4.140
39 HE2 PHE 6 HE2 PHE 6 -6.664 17.979 7.666
40 HZ PHE 6 HZ PHE 6 -5.698 19.926 6.510
41 H THR 7 HN THR 7 -5.835 13.726 1.263
42 HA THR 7 HA THR 7 -6.981 11.256 1.871
43 HB THR 7 HB THR 7 -7.413 12.311 -0.269
44 HG1 THR 7 HG1 THR 7 -7.777 10.301 -0.816
45 HG21 THR 7 HG21 THR 7 -4.675 11.559 -1.242
46 HG22 THR 7 HG22 THR 7 -4.965 13.124 -0.483
47 HG23 THR 7 HG23 THR 7 -5.838 12.680 -1.949
48 H SER 8 HN SER 8 -3.667 11.964 0.744
49 HA SER 8 HA SER 8 -2.793 9.264 0.804
50 HB2 SER 8 HB2 SER 8 -1.611 10.999 -0.490
51 HB3 SER 8 HB1 SER 8 -1.156 11.807 1.010
52 HG SER 8 HG SER 8 0.399 10.416 1.259
53 H ASP 9 HN ASP 9 -2.687 11.914 3.125
54 HA ASP 9 HA ASP 9 -1.141 10.656 5.108
55 HB2 ASP 9 HB2 ASP 9 -1.571 13.079 5.064
56 HB3 ASP 9 HB1 ASP 9 -3.270 12.785 5.420
57 H PHE 10 HN PHE 10 -4.502 10.300 4.225
58 HA PHE 10 HA PHE 10 -5.690 9.442 6.554
59 HB2 PHE 10 HB2 PHE 10 -6.897 9.719 4.432
60 HB3 PHE 10 HB1 PHE 10 -6.093 8.296 3.780
61 HD1 PHE 10 HD2 PHE 10 -7.857 9.042 6.992
62 HD2 PHE 10 HD1 PHE 10 -7.553 6.548 3.556
63 HE1 PHE 10 HE2 PHE 10 -9.671 7.626 7.863
64 HE2 PHE 10 HE1 PHE 10 -9.367 5.129 4.422
65 HZ PHE 10 HZ PHE 10 -10.427 5.667 6.578
66 HN PH8 11 HN PH8 11 -3.418 7.719 4.516
67 HA PH8 11 HA PH8 11 -3.029 5.764 6.619
68 HZ PH8 11 HZ PH8 11 -8.088 0.765 7.957
69 HB PH8 11 HB2 PH8 11 -4.805 4.804 5.140
70 HBA PH8 11 HB1 PH8 11 -3.667 4.859 3.803
71 HD1 PH8 11 HD1 PH8 11 -4.068 0.348 6.599
72 HD2 PH8 11 HD2 PH8 11 -6.622 3.253 4.820
73 HE1 PH8 11 HE1 PH8 11 -5.893 -0.345 8.097
74 HE2 PH8 11 HE2 PH8 11 -8.451 2.565 6.316
75 HI PH8 11 HI2 PH8 11 -2.230 3.268 4.888
76 HIA PH8 11 HI1 PH8 11 -3.229 3.302 6.343
77 HJ PH8 11 HJ1 PH8 11 -3.480 1.408 4.503
78 HJA PH8 11 HJ2 PH8 11 -4.537 2.611 3.766
79 HN1 NH2 12 H1 NH2 12 -1.351 7.754 6.007
80 HN2 NH2 12 H2 NH2 12 0.043 7.165 5.168
Start of MODEL 13
1 H1 HIS 1 HT1 HIS 1 0.999 15.880 8.267
2 H2 HIS 1 HT2 HIS 1 0.389 17.390 7.817
3 H3 HIS 1 HT3 HIS 1 1.103 17.187 9.335
4 HA HIS 1 HA HIS 1 2.754 18.242 8.141
5 HB2 HIS 1 HB2 HIS 1 3.228 15.265 7.848
6 HB3 HIS 1 HB1 HIS 1 4.478 16.505 7.817
7 HD1 HIS 1 HD1 HIS 1 4.169 18.126 10.191
8 HD2 HIS 1 HD2 HIS 1 3.205 14.084 10.267
9 HE1 HIS 1 HE1 HIS 1 4.248 17.461 12.614
10 HE2 HIS 1 HE2 HIS 1 3.566 15.036 12.645
11 HN KCY 2 HN KCY 2 1.460 15.583 6.169
12 HA KCY 2 HA KCY 2 1.164 15.320 3.930
13 HB KCY 2 HB2 KCY 2 3.480 17.220 3.541
14 HBA KCY 2 HB1 KCY 2 3.711 15.550 4.032
15 HG KCY 2 HG1 KCY 2 3.995 16.029 1.581
16 HGA KCY 2 HG2 KCY 2 2.258 16.333 1.518
17 H GLU 3 HN GLU 3 2.166 18.695 4.449
18 HA GLU 3 HA GLU 3 -0.212 19.966 4.226
19 HB2 GLU 3 HB2 GLU 3 1.032 21.939 3.359
20 HB3 GLU 3 HB1 GLU 3 1.792 21.184 4.752
21 HG2 GLU 3 HG2 GLU 3 3.389 20.067 3.270
22 HG3 GLU 3 HG1 GLU 3 2.632 20.840 1.880
23 H GLY 4 HN GLY 4 -1.767 19.483 2.834
24 HA2 GLY 4 HA2 GLY 4 -2.619 20.234 0.631
25 HA3 GLY 4 HA1 GLY 4 -1.137 19.584 -0.056
26 H HCS 5 HN HCS 5 -1.031 17.179 1.417
27 HCA HCS 5 HA HCS 5 -3.286 15.708 0.222
28 HB2 HCS 5 HB2 HCS 5 -1.766 13.806 0.081
29 HB3 HCS 5 HB1 HCS 5 -1.012 15.210 -0.665
30 HG2 HCS 5 HG2 HCS 5 0.129 15.593 1.571
31 HG3 HCS 5 HG1 HCS 5 -0.410 13.973 2.003
32 H PHE 6 HN PHE 6 -3.255 16.997 2.870
33 HA PHE 6 HA PHE 6 -2.773 15.428 5.042
34 HB2 PHE 6 HB2 PHE 6 -3.644 17.735 5.146
35 HB3 PHE 6 HB1 PHE 6 -5.228 17.153 4.647
36 HD1 PHE 6 HD1 PHE 6 -2.735 15.977 7.173
37 HD2 PHE 6 HD2 PHE 6 -6.712 17.278 6.387
38 HE1 PHE 6 HE1 PHE 6 -3.328 15.578 9.527
39 HE2 PHE 6 HE2 PHE 6 -7.310 16.883 8.741
40 HZ PHE 6 HZ PHE 6 -5.618 16.031 10.314
41 H THR 7 HN THR 7 -5.810 15.381 3.160
42 HA THR 7 HA THR 7 -6.850 13.141 4.618
43 HB THR 7 HB THR 7 -7.801 14.297 1.988
44 HG1 THR 7 HG1 THR 7 -8.560 14.832 4.686
45 HG21 THR 7 HG21 THR 7 -9.981 13.250 2.723
46 HG22 THR 7 HG22 THR 7 -9.056 12.379 3.947
47 HG23 THR 7 HG23 THR 7 -8.722 12.114 2.235
48 H SER 8 HN SER 8 -5.140 13.585 1.565
49 HA SER 8 HA SER 8 -5.586 11.102 0.392
50 HB2 SER 8 HB2 SER 8 -3.098 12.813 0.248
51 HB3 SER 8 HB1 SER 8 -3.495 11.502 -0.859
52 HG SER 8 HG SER 8 -4.125 13.926 -1.240
53 H ASP 9 HN ASP 9 -3.158 12.056 2.784
54 HA ASP 9 HA ASP 9 -2.010 9.396 2.824
55 HB2 ASP 9 HB2 ASP 9 -0.604 11.438 3.077
56 HB3 ASP 9 HB1 ASP 9 -1.406 11.766 4.609
57 H PHE 10 HN PHE 10 -4.768 9.414 3.509
58 HA PHE 10 HA PHE 10 -5.281 9.463 6.257
59 HB2 PHE 10 HB2 PHE 10 -7.206 7.928 5.703
60 HB3 PHE 10 HB1 PHE 10 -7.146 9.417 4.772
61 HD1 PHE 10 HD2 PHE 10 -6.062 5.844 4.557
62 HD2 PHE 10 HD1 PHE 10 -7.421 9.310 2.496
63 HE1 PHE 10 HE2 PHE 10 -6.193 4.549 2.470
64 HE2 PHE 10 HE1 PHE 10 -7.560 8.021 0.409
65 HZ PHE 10 HZ PHE 10 -6.943 5.637 0.392
66 HN PH8 11 HN PH8 11 -3.917 6.939 4.221
67 HA PH8 11 HA PH8 11 -3.993 4.937 6.278
68 HZ PH8 11 HZ PH8 11 2.259 3.182 -0.375
69 HB PH8 11 HB2 PH8 11 -2.635 3.589 4.700
70 HBA PH8 11 HB1 PH8 11 -4.117 4.207 3.992
71 HD1 PH8 11 HD1 PH8 11 -0.013 2.605 3.186
72 HD2 PH8 11 HD2 PH8 11 0.244 6.475 1.433
73 HE1 PH8 11 HE1 PH8 11 1.415 1.697 1.400
74 HE2 PH8 11 HE2 PH8 11 1.672 5.574 -0.357
75 HI PH8 11 HI2 PH8 11 -2.481 4.461 2.338
76 HIA PH8 11 HI1 PH8 11 -2.705 6.074 3.012
77 HJ PH8 11 HJ1 PH8 11 -0.656 4.593 4.426
78 HJA PH8 11 HJ2 PH8 11 -0.584 6.188 3.678
79 HN1 NH2 12 H1 NH2 12 -1.764 7.415 5.336
80 HN2 NH2 12 H2 NH2 12 -0.500 6.981 6.428
Start of MODEL 14
1 H1 HIS 1 HT1 HIS 1 3.864 17.033 7.389
2 H2 HIS 1 HT2 HIS 1 4.320 17.773 8.836
3 H3 HIS 1 HT3 HIS 1 5.178 18.098 7.415
4 HA HIS 1 HA HIS 1 2.526 19.045 8.256
5 HB2 HIS 1 HB2 HIS 1 4.947 20.332 6.969
6 HB3 HIS 1 HB1 HIS 1 3.462 21.186 7.366
7 HD1 HIS 1 HD1 HIS 1 6.048 19.084 9.229
8 HD2 HIS 1 HD2 HIS 1 3.586 22.388 9.775
9 HE1 HIS 1 HE1 HIS 1 6.583 19.949 11.527
10 HE2 HIS 1 HE2 HIS 1 5.135 21.991 11.807
11 HN KCY 2 HN KCY 2 2.090 17.065 6.500
12 HA KCY 2 HA KCY 2 1.066 16.524 4.552
13 HB KCY 2 HB2 KCY 2 1.967 17.957 2.500
14 HBA KCY 2 HB1 KCY 2 3.220 18.376 3.658
15 HG KCY 2 HG1 KCY 2 3.576 15.916 4.009
16 HGA KCY 2 HG2 KCY 2 4.019 16.536 2.417
17 H GLU 3 HN GLU 3 1.525 20.064 4.536
18 HA GLU 3 HA GLU 3 -1.152 20.736 4.895
19 HB2 GLU 3 HB2 GLU 3 0.953 22.236 4.945
20 HB3 GLU 3 HB1 GLU 3 0.733 22.383 3.210
21 HG2 GLU 3 HG2 GLU 3 -1.375 23.122 5.224
22 HG3 GLU 3 HG1 GLU 3 -0.188 24.257 4.590
23 H GLY 4 HN GLY 4 -2.694 19.808 3.694
24 HA2 GLY 4 HA2 GLY 4 -4.101 19.789 1.817
25 HA3 GLY 4 HA1 GLY 4 -2.782 20.420 0.845
26 H HCS 5 HN HCS 5 -2.778 17.588 2.969
27 HCA HCS 5 HA HCS 5 -2.778 15.768 0.695
28 HB2 HCS 5 HB2 HCS 5 -0.488 15.849 2.674
29 HB3 HCS 5 HB1 HCS 5 -0.718 14.626 1.436
30 HG2 HCS 5 HG2 HCS 5 -0.553 16.474 -0.264
31 HG3 HCS 5 HG1 HCS 5 -0.050 17.531 1.058
32 H PHE 6 HN PHE 6 -4.750 16.110 2.581
33 HA PHE 6 HA PHE 6 -4.611 14.534 4.874
34 HB2 PHE 6 HB2 PHE 6 -7.065 14.504 4.827
35 HB3 PHE 6 HB1 PHE 6 -6.439 16.108 4.469
36 HD1 PHE 6 HD1 PHE 6 -7.809 13.047 2.871
37 HD2 PHE 6 HD2 PHE 6 -7.080 17.226 2.529
38 HE1 PHE 6 HE1 PHE 6 -9.147 13.107 0.809
39 HE2 PHE 6 HE2 PHE 6 -8.419 17.293 0.466
40 HZ PHE 6 HZ PHE 6 -9.453 15.232 -0.397
41 H THR 7 HN THR 7 -5.272 13.608 1.543
42 HA THR 7 HA THR 7 -6.302 11.067 1.907
43 HB THR 7 HB THR 7 -6.221 12.120 -0.286
44 HG1 THR 7 HG1 THR 7 -6.266 10.165 -1.075
45 HG21 THR 7 HG21 THR 7 -3.885 13.070 0.046
46 HG22 THR 7 HG22 THR 7 -4.245 12.419 -1.552
47 HG23 THR 7 HG23 THR 7 -3.280 11.478 -0.414
48 H SER 8 HN SER 8 -2.891 12.072 1.902
49 HA SER 8 HA SER 8 -1.656 9.606 1.814
50 HB2 SER 8 HB2 SER 8 0.255 10.629 2.917
51 HB3 SER 8 HB1 SER 8 -0.453 11.775 1.781
52 HG SER 8 HG SER 8 -0.800 13.071 3.386
53 H ASP 9 HN ASP 9 -2.825 11.307 4.719
54 HA ASP 9 HA ASP 9 -2.139 9.105 6.428
55 HB2 ASP 9 HB2 ASP 9 -3.199 10.397 8.221
56 HB3 ASP 9 HB1 ASP 9 -2.063 11.375 7.305
57 H PHE 10 HN PHE 10 -4.977 10.054 4.619
58 HA PHE 10 HA PHE 10 -6.963 8.663 6.017
59 HB2 PHE 10 HB2 PHE 10 -6.635 9.511 3.168
60 HB3 PHE 10 HB1 PHE 10 -7.921 8.378 3.559
61 HD1 PHE 10 HD2 PHE 10 -6.726 11.177 5.671
62 HD2 PHE 10 HD1 PHE 10 -9.809 9.690 3.153
63 HE1 PHE 10 HE2 PHE 10 -8.166 13.050 6.345
64 HE2 PHE 10 HE1 PHE 10 -11.260 11.562 3.820
65 HZ PHE 10 HZ PHE 10 -10.439 13.245 5.419
66 HN PH8 11 HN PH8 11 -4.751 7.558 3.480
67 HA PH8 11 HA PH8 11 -5.572 4.785 4.043
68 HZ PH8 11 HZ PH8 11 -10.749 7.660 -2.233
69 HB PH8 11 HB2 PH8 11 -4.296 5.931 1.551
70 HBA PH8 11 HB1 PH8 11 -4.713 4.240 1.793
71 HD1 PH8 11 HD1 PH8 11 -6.833 7.996 -0.585
72 HD2 PH8 11 HD2 PH8 11 -8.716 4.187 -0.830
73 HE1 PH8 11 HE1 PH8 11 -8.813 9.044 -1.600
74 HE2 PH8 11 HE2 PH8 11 -10.700 5.229 -1.847
75 HI PH8 11 HI2 PH8 11 -7.067 4.818 1.940
76 HIA PH8 11 HI1 PH8 11 -6.671 6.529 1.765
77 HJ PH8 11 HJ1 PH8 11 -6.438 4.331 -0.264
78 HJA PH8 11 HJ2 PH8 11 -5.551 5.845 -0.436
79 HN1 NH2 12 H1 NH2 12 -3.743 6.104 5.733
80 HN2 NH2 12 H2 NH2 12 -2.196 5.357 5.552
Start of MODEL 15
1 H1 HIS 1 HT1 HIS 1 5.423 18.679 3.537
2 H2 HIS 1 HT2 HIS 1 5.565 17.235 4.406
3 H3 HIS 1 HT3 HIS 1 6.623 18.516 4.719
4 HA HIS 1 HA HIS 1 5.001 18.403 6.457
5 HB2 HIS 1 HB2 HIS 1 5.846 20.602 5.659
6 HB3 HIS 1 HB1 HIS 1 4.466 20.713 4.574
7 HD1 HIS 1 HD1 HIS 1 4.641 19.871 8.292
8 HD2 HIS 1 HD2 HIS 1 2.820 22.541 5.681
9 HE1 HIS 1 HE1 HIS 1 3.127 21.282 9.721
10 HE2 HIS 1 HE2 HIS 1 2.014 22.872 8.114
11 HN KCY 2 HN KCY 2 2.840 18.397 7.164
12 HA KCY 2 HA KCY 2 0.608 17.943 7.129
13 HB KCY 2 HB2 KCY 2 0.921 16.240 4.710
14 HBA KCY 2 HB1 KCY 2 1.886 15.827 6.120
15 HG KCY 2 HG1 KCY 2 -1.112 15.959 5.922
16 HGA KCY 2 HG2 KCY 2 -0.241 15.799 7.447
17 H GLU 3 HN GLU 3 1.494 20.236 5.576
18 HA GLU 3 HA GLU 3 -0.817 21.242 4.623
19 HB2 GLU 3 HB2 GLU 3 1.199 22.580 4.910
20 HB3 GLU 3 HB1 GLU 3 1.940 21.801 3.518
21 HG2 GLU 3 HG2 GLU 3 0.198 22.749 2.077
22 HG3 GLU 3 HG1 GLU 3 -0.512 23.549 3.476
23 H GLY 4 HN GLY 4 -2.190 20.348 3.297
24 HA2 GLY 4 HA2 GLY 4 -3.064 19.879 1.183
25 HA3 GLY 4 HA1 GLY 4 -1.435 19.890 0.528
26 H HCS 5 HN HCS 5 -2.748 18.004 3.220
27 HCA HCS 5 HA HCS 5 -2.637 15.556 1.638
28 HB2 HCS 5 HB2 HCS 5 -0.367 15.903 2.602
29 HB3 HCS 5 HB1 HCS 5 -1.078 15.900 4.205
30 HG2 HCS 5 HG2 HCS 5 -1.885 13.567 3.733
31 HG3 HCS 5 HG1 HCS 5 -0.897 13.613 2.268
32 H PHE 6 HN PHE 6 -4.896 16.790 2.480
33 HA PHE 6 HA PHE 6 -5.884 16.158 5.014
34 HB2 PHE 6 HB2 PHE 6 -7.286 16.574 2.375
35 HB3 PHE 6 HB1 PHE 6 -8.169 16.263 3.865
36 HD1 PHE 6 HD2 PHE 6 -5.213 18.431 3.089
37 HD2 PHE 6 HD1 PHE 6 -9.203 18.185 4.551
38 HE1 PHE 6 HE2 PHE 6 -5.153 20.824 3.638
39 HE2 PHE 6 HE1 PHE 6 -9.149 20.583 5.101
40 HZ PHE 6 HZ PHE 6 -7.122 21.904 4.647
41 H THR 7 HN THR 7 -5.728 14.233 2.067
42 HA THR 7 HA THR 7 -7.192 12.034 3.281
43 HB THR 7 HB THR 7 -5.804 12.092 0.590
44 HG1 THR 7 HG1 THR 7 -7.340 13.530 0.210
45 HG21 THR 7 HG21 THR 7 -8.179 10.480 0.749
46 HG22 THR 7 HG22 THR 7 -7.048 10.002 2.014
47 HG23 THR 7 HG23 THR 7 -6.537 10.000 0.326
48 H SER 8 HN SER 8 -4.833 12.721 4.681
49 HA SER 8 HA SER 8 -2.536 11.290 4.043
50 HB2 SER 8 HB2 SER 8 -1.978 11.439 6.441
51 HB3 SER 8 HB1 SER 8 -2.614 12.969 5.834
52 HG SER 8 HG SER 8 -4.280 12.780 7.115
53 H ASP 9 HN ASP 9 -5.456 10.248 5.726
54 HA ASP 9 HA ASP 9 -4.680 7.814 6.753
55 HB2 ASP 9 HB2 ASP 9 -7.338 8.549 5.509
56 HB3 ASP 9 HB1 ASP 9 -7.062 7.134 6.518
57 H PHE 10 HN PHE 10 -5.642 8.564 3.429
58 HA PHE 10 HA PHE 10 -5.856 6.000 2.393
59 HB2 PHE 10 HB2 PHE 10 -6.483 7.978 1.113
60 HB3 PHE 10 HB1 PHE 10 -4.803 8.492 1.039
61 HD1 PHE 10 HD1 PHE 10 -6.321 5.136 0.470
62 HD2 PHE 10 HD2 PHE 10 -4.216 8.442 -1.190
63 HE1 PHE 10 HE1 PHE 10 -6.030 3.890 -1.633
64 HE2 PHE 10 HE2 PHE 10 -3.921 7.203 -3.296
65 HZ PHE 10 HZ PHE 10 -4.828 4.923 -3.519
66 HN PH8 11 HN PH8 11 -2.960 7.955 2.923
67 HA PH8 11 HA PH8 11 -1.131 6.279 1.588
68 HZ PH8 11 HZ PH8 11 5.887 4.830 -0.063
69 HB PH8 11 HB2 PH8 11 -0.730 8.657 2.345
70 HBA PH8 11 HB1 PH8 11 -0.520 8.028 3.973
71 HD1 PH8 11 HD1 PH8 11 1.922 5.982 -1.119
72 HD2 PH8 11 HD2 PH8 11 3.527 7.103 2.662
73 HE1 PH8 11 HE1 PH8 11 4.028 4.840 -1.677
74 HE2 PH8 11 HE2 PH8 11 5.634 5.962 2.109
75 HI PH8 11 HI2 PH8 11 1.632 8.366 2.966
76 HIA PH8 11 HI1 PH8 11 1.349 6.635 3.160
77 HJ PH8 11 HJ1 PH8 11 1.298 8.285 0.656
78 HJA PH8 11 HJ2 PH8 11 0.477 6.730 0.736
79 HN1 NH2 12 H1 NH2 12 -2.309 6.302 4.921
80 HN2 NH2 12 H2 NH2 12 -1.581 4.805 5.382