Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
628630 | 6cxq RC | 30448 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 HIS 1 HT1 HIS 1 6.906 -3.210 4.872
2 H2 HIS 1 HT2 HIS 1 6.467 -1.739 5.638
3 H3 HIS 1 HT3 HIS 1 7.970 -1.868 4.821
4 HA HIS 1 HA HIS 1 6.659 -0.702 3.380
5 HB2 HIS 1 HB2 HIS 1 7.446 -3.379 2.831
6 HB3 HIS 1 HB1 HIS 1 5.900 -3.123 2.028
7 HD1 HIS 1 HD1 HIS 1 5.829 -1.145 0.255
8 HD2 HIS 1 HD2 HIS 1 9.609 -2.185 1.632
9 HE1 HIS 1 HE1 HIS 1 7.444 -0.113 -1.371
10 HE2 HIS 1 HE2 HIS 1 9.726 -0.680 -0.468
11 H ARG 2 HN ARG 2 4.599 -1.686 1.727
12 HA ARG 2 HA ARG 2 2.363 -2.053 3.516
13 HB2 ARG 2 HB2 ARG 2 1.776 0.092 1.643
14 HB3 ARG 2 HB1 ARG 2 1.507 0.001 3.393
15 HG2 ARG 2 HG2 ARG 2 3.534 0.921 3.903
16 HG3 ARG 2 HG1 ARG 2 4.262 0.285 2.448
17 HD2 ARG 2 HD2 ARG 2 4.164 2.634 2.149
18 HD3 ARG 2 HD1 ARG 2 2.891 1.948 1.142
19 HE ARG 2 HE ARG 2 1.785 2.574 3.628
20 HH11 ARG 2 HH11 ARG 2 3.169 4.211 0.874
21 HH12 ARG 2 HH12 ARG 2 2.231 5.649 1.099
22 HH21 ARG 2 HH21 ARG 2 0.550 4.464 3.926
23 HH22 ARG 2 HH22 ARG 2 0.744 5.793 2.832
24 H PHE 3 HN PHE 3 0.324 -2.501 2.424
25 HA PHE 3 HA PHE 3 0.757 -3.867 -0.108
26 HB2 PHE 3 HB2 PHE 3 -0.803 -4.470 2.108
27 HB3 PHE 3 HB1 PHE 3 -1.966 -3.889 0.918
28 HD1 PHE 3 HD1 PHE 3 -2.141 -6.561 1.943
29 HD2 PHE 3 HD2 PHE 3 0.156 -5.080 -1.313
30 HE1 PHE 3 HE1 PHE 3 -2.178 -8.795 0.908
31 HE2 PHE 3 HE2 PHE 3 0.126 -7.306 -2.356
32 HZ PHE 3 HZ PHE 3 -1.043 -9.168 -1.246
33 H LEU 4 HN LEU 4 0.866 -1.019 0.172
34 HA LEU 4 HA LEU 4 0.179 0.910 -0.717
35 HB2 LEU 4 HB2 LEU 4 -0.403 -1.143 -2.798
36 HB3 LEU 4 HB1 LEU 4 -1.001 0.484 -3.065
37 HG LEU 4 HG LEU 4 1.599 0.975 -2.385
38 HD11 LEU 4 HD11 LEU 4 1.408 -1.768 -3.480
39 HD12 LEU 4 HD12 LEU 4 2.599 -1.059 -2.389
40 HD13 LEU 4 HD13 LEU 4 2.683 -0.731 -4.120
41 HD21 LEU 4 HD21 LEU 4 1.007 0.379 -5.235
42 HD22 LEU 4 HD22 LEU 4 1.778 1.789 -4.508
43 HD23 LEU 4 HD23 LEU 4 0.027 1.597 -4.418
44 H ARG 5 HN ARG 5 -1.888 1.919 -2.004
45 HA ARG 5 HA ARG 5 -4.241 1.133 -0.424
46 HB2 ARG 5 HB2 ARG 5 -4.915 3.526 -0.493
47 HB3 ARG 5 HB1 ARG 5 -3.393 3.249 0.367
48 HG2 ARG 5 HG2 ARG 5 -3.262 3.900 -2.514
49 HG3 ARG 5 HG1 ARG 5 -3.683 5.189 -1.389
50 HD2 ARG 5 HD2 ARG 5 -1.707 5.052 -0.309
51 HD3 ARG 5 HD1 ARG 5 -1.407 3.389 -0.786
52 HE ARG 5 HE ARG 5 -1.275 4.677 -3.134
53 HH11 ARG 5 HH11 ARG 5 0.227 5.345 -0.053
54 HH12 ARG 5 HH12 ARG 5 1.621 6.094 -0.755
55 HH21 ARG 5 HH21 ARG 5 0.560 5.662 -4.056
56 HH22 ARG 5 HH22 ARG 5 1.811 6.275 -3.026
57 H HIS 6 HN HIS 6 -3.320 0.411 -3.214
58 HA HIS 6 HA HIS 6 -4.735 1.676 -5.205
59 HB2 HIS 6 HB2 HIS 6 -4.615 -0.417 -6.459
60 HB3 HIS 6 HB1 HIS 6 -3.096 -0.124 -5.600
61 HD1 HIS 6 HD1 HIS 6 -2.803 -1.551 -3.325
62 HD2 HIS 6 HD2 HIS 6 -5.766 -2.831 -5.942
63 HE1 HIS 6 HE1 HIS 6 -3.341 -3.907 -2.630
64 HE2 HIS 6 HE2 HIS 6 -5.073 -4.691 -4.283
Start of MODEL 2
1 H1 HIS 1 HT1 HIS 1 8.040 -2.096 4.688
2 H2 HIS 1 HT2 HIS 1 6.704 -3.112 5.045
3 H3 HIS 1 HT3 HIS 1 6.686 -1.466 5.529
4 HA HIS 1 HA HIS 1 6.765 -0.812 3.208
5 HB2 HIS 1 HB2 HIS 1 7.601 -3.385 2.815
6 HB3 HIS 1 HB1 HIS 1 5.907 -3.507 2.352
7 HD1 HIS 1 HD1 HIS 1 8.381 -0.699 1.671
8 HD2 HIS 1 HD2 HIS 1 5.981 -3.420 -0.354
9 HE1 HIS 1 HE1 HIS 1 8.609 -0.115 -0.765
10 HE2 HIS 1 HE2 HIS 1 7.217 -1.830 -1.976
11 H ARG 2 HN ARG 2 4.628 -1.844 1.678
12 HA ARG 2 HA ARG 2 2.393 -1.926 3.492
13 HB2 ARG 2 HB2 ARG 2 1.846 0.107 1.512
14 HB3 ARG 2 HB1 ARG 2 1.699 0.174 3.277
15 HG2 ARG 2 HG2 ARG 2 3.769 1.061 3.565
16 HG3 ARG 2 HG1 ARG 2 4.400 0.201 2.179
17 HD2 ARG 2 HD2 ARG 2 2.409 2.184 1.434
18 HD3 ARG 2 HD1 ARG 2 3.794 2.890 2.267
19 HE ARG 2 HE ARG 2 3.740 1.901 -0.386
20 HH11 ARG 2 HH11 ARG 2 5.791 2.095 2.430
21 HH12 ARG 2 HH12 ARG 2 7.262 2.027 1.519
22 HH21 ARG 2 HH21 ARG 2 5.672 1.811 -1.587
23 HH22 ARG 2 HH22 ARG 2 7.195 1.866 -0.763
24 H PHE 3 HN PHE 3 0.354 -2.427 2.485
25 HA PHE 3 HA PHE 3 0.692 -3.900 -0.001
26 HB2 PHE 3 HB2 PHE 3 -0.777 -4.426 2.283
27 HB3 PHE 3 HB1 PHE 3 -1.990 -3.853 1.141
28 HD1 PHE 3 HD1 PHE 3 -2.157 -6.498 2.229
29 HD2 PHE 3 HD2 PHE 3 0.006 -5.125 -1.163
30 HE1 PHE 3 HE1 PHE 3 -2.276 -8.754 1.247
31 HE2 PHE 3 HE2 PHE 3 -0.107 -7.372 -2.153
32 HZ PHE 3 HZ PHE 3 -1.250 -9.191 -0.949
33 H LEU 4 HN LEU 4 0.811 -1.037 0.179
34 HA LEU 4 HA LEU 4 0.095 0.861 -0.758
35 HB2 LEU 4 HB2 LEU 4 -0.820 -1.170 -2.793
36 HB3 LEU 4 HB1 LEU 4 -0.920 0.559 -3.071
37 HG LEU 4 HG LEU 4 1.665 0.434 -2.451
38 HD11 LEU 4 HD11 LEU 4 0.867 -2.343 -3.066
39 HD12 LEU 4 HD12 LEU 4 2.187 -1.733 -2.069
40 HD13 LEU 4 HD13 LEU 4 2.345 -1.753 -3.826
41 HD21 LEU 4 HD21 LEU 4 2.076 0.780 -4.675
42 HD22 LEU 4 HD22 LEU 4 0.334 1.051 -4.635
43 HD23 LEU 4 HD23 LEU 4 0.973 -0.495 -5.191
44 H ARG 5 HN ARG 5 -1.980 1.866 -1.971
45 HA ARG 5 HA ARG 5 -4.281 1.156 -0.286
46 HB2 ARG 5 HB2 ARG 5 -5.002 3.539 -0.643
47 HB3 ARG 5 HB1 ARG 5 -3.513 3.337 0.292
48 HG2 ARG 5 HG2 ARG 5 -3.260 3.703 -2.629
49 HG3 ARG 5 HG1 ARG 5 -3.737 5.098 -1.665
50 HD2 ARG 5 HD2 ARG 5 -1.815 5.056 -0.452
51 HD3 ARG 5 HD1 ARG 5 -1.463 3.377 -0.825
52 HE ARG 5 HE ARG 5 -1.274 4.555 -3.234
53 HH11 ARG 5 HH11 ARG 5 0.119 5.361 -0.135
54 HH12 ARG 5 HH12 ARG 5 1.532 6.092 -0.820
55 HH21 ARG 5 HH21 ARG 5 0.584 5.516 -4.134
56 HH22 ARG 5 HH22 ARG 5 1.796 6.180 -3.089
57 H HIS 6 HN HIS 6 -3.125 1.325 -3.472
58 HA HIS 6 HA HIS 6 -5.217 2.034 -5.058
59 HB2 HIS 6 HB2 HIS 6 -4.313 0.572 -6.763
60 HB3 HIS 6 HB1 HIS 6 -2.978 1.293 -5.851
61 HD1 HIS 6 HD1 HIS 6 -1.315 -0.288 -4.882
62 HD2 HIS 6 HD2 HIS 6 -4.835 -2.199 -5.985
63 HE1 HIS 6 HE1 HIS 6 -0.869 -2.744 -4.579
64 HE2 HIS 6 HE2 HIS 6 -2.983 -3.885 -5.340
Start of MODEL 3
1 H1 HIS 1 HT1 HIS 1 6.565 -1.622 5.529
2 H2 HIS 1 HT2 HIS 1 8.043 -1.826 4.681
3 H3 HIS 1 HT3 HIS 1 6.945 -3.137 4.824
4 HA HIS 1 HA HIS 1 6.724 -0.696 3.220
5 HB2 HIS 1 HB2 HIS 1 7.662 -3.190 2.660
6 HB3 HIS 1 HB1 HIS 1 5.962 -3.385 2.246
7 HD1 HIS 1 HD1 HIS 1 7.890 -0.199 1.667
8 HD2 HIS 1 HD2 HIS 1 6.300 -3.374 -0.491
9 HE1 HIS 1 HE1 HIS 1 8.091 0.463 -0.751
10 HE2 HIS 1 HE2 HIS 1 7.048 -1.438 -2.034
11 H ARG 2 HN ARG 2 4.598 -1.747 1.667
12 HA ARG 2 HA ARG 2 2.402 -1.955 3.526
13 HB2 ARG 2 HB2 ARG 2 1.795 0.094 1.559
14 HB3 ARG 2 HB1 ARG 2 1.595 0.111 3.321
15 HG2 ARG 2 HG2 ARG 2 3.648 1.027 3.696
16 HG3 ARG 2 HG1 ARG 2 4.318 0.277 2.268
17 HD2 ARG 2 HD2 ARG 2 2.285 2.166 1.524
18 HD3 ARG 2 HD1 ARG 2 3.493 2.937 2.551
19 HE ARG 2 HE ARG 2 4.614 1.365 0.421
20 HH11 ARG 2 HH11 ARG 2 3.362 4.498 1.313
21 HH12 ARG 2 HH12 ARG 2 4.233 5.337 0.074
22 HH21 ARG 2 HH21 ARG 2 5.760 2.467 -1.209
23 HH22 ARG 2 HH22 ARG 2 5.593 4.184 -1.359
24 H PHE 3 HN PHE 3 0.344 -2.467 2.529
25 HA PHE 3 HA PHE 3 0.691 -3.954 0.055
26 HB2 PHE 3 HB2 PHE 3 -0.813 -4.421 2.346
27 HB3 PHE 3 HB1 PHE 3 -2.002 -3.909 1.150
28 HD1 PHE 3 HD1 PHE 3 -2.144 -6.513 2.345
29 HD2 PHE 3 HD2 PHE 3 0.056 -5.236 -1.060
30 HE1 PHE 3 HE1 PHE 3 -2.209 -8.807 1.450
31 HE2 PHE 3 HE2 PHE 3 -0.002 -7.522 -1.963
32 HZ PHE 3 HZ PHE 3 -1.137 -9.312 -0.708
33 H LEU 4 HN LEU 4 0.806 -1.086 0.205
34 HA LEU 4 HA LEU 4 0.097 0.797 -0.765
35 HB2 LEU 4 HB2 LEU 4 -0.824 -1.260 -2.771
36 HB3 LEU 4 HB1 LEU 4 -0.914 0.465 -3.073
37 HG LEU 4 HG LEU 4 1.674 0.322 -2.438
38 HD11 LEU 4 HD11 LEU 4 2.171 -1.853 -2.060
39 HD12 LEU 4 HD12 LEU 4 2.330 -1.872 -3.817
40 HD13 LEU 4 HD13 LEU 4 0.844 -2.446 -3.060
41 HD21 LEU 4 HD21 LEU 4 0.176 0.050 -4.972
42 HD22 LEU 4 HD22 LEU 4 1.904 -0.297 -5.031
43 HD23 LEU 4 HD23 LEU 4 1.339 1.275 -4.464
44 H ARG 5 HN ARG 5 -1.967 1.808 -1.967
45 HA ARG 5 HA ARG 5 -4.289 1.080 -0.316
46 HB2 ARG 5 HB2 ARG 5 -4.969 3.486 -0.571
47 HB3 ARG 5 HB1 ARG 5 -3.490 3.221 0.366
48 HG2 ARG 5 HG2 ARG 5 -3.215 3.715 -2.534
49 HG3 ARG 5 HG1 ARG 5 -3.668 5.072 -1.506
50 HD2 ARG 5 HD2 ARG 5 -1.753 4.926 -0.285
51 HD3 ARG 5 HD1 ARG 5 -1.427 3.266 -0.755
52 HE ARG 5 HE ARG 5 -1.219 4.586 -3.090
53 HH11 ARG 5 HH11 ARG 5 0.193 5.165 0.049
54 HH12 ARG 5 HH12 ARG 5 1.623 5.902 -0.591
55 HH21 ARG 5 HH21 ARG 5 0.662 5.556 -3.934
56 HH22 ARG 5 HH22 ARG 5 1.890 6.124 -2.852
57 H HIS 6 HN HIS 6 -3.106 1.278 -3.473
58 HA HIS 6 HA HIS 6 -5.130 2.137 -5.071
59 HB2 HIS 6 HB2 HIS 6 -4.301 0.658 -6.792
60 HB3 HIS 6 HB1 HIS 6 -2.930 1.257 -5.847
61 HD1 HIS 6 HD1 HIS 6 -2.902 -0.701 -3.525
62 HD2 HIS 6 HD2 HIS 6 -3.529 -1.850 -7.469
63 HE1 HIS 6 HE1 HIS 6 -2.261 -3.130 -3.627
64 HE2 HIS 6 HE2 HIS 6 -2.728 -3.825 -6.003
Start of MODEL 4
1 H1 HIS 1 HT1 HIS 1 7.972 -1.987 4.833
2 H2 HIS 1 HT2 HIS 1 6.815 -3.250 4.949
3 H3 HIS 1 HT3 HIS 1 6.478 -1.709 5.627
4 HA HIS 1 HA HIS 1 6.753 -0.817 3.316
5 HB2 HIS 1 HB2 HIS 1 7.526 -3.437 2.862
6 HB3 HIS 1 HB1 HIS 1 5.875 -3.406 2.252
7 HD1 HIS 1 HD1 HIS 1 8.522 -0.694 1.983
8 HD2 HIS 1 HD2 HIS 1 6.248 -3.199 -0.429
9 HE1 HIS 1 HE1 HIS 1 9.016 0.017 -0.378
10 HE2 HIS 1 HE2 HIS 1 7.560 -1.453 -1.815
11 H ARG 2 HN ARG 2 4.635 -1.817 1.703
12 HA ARG 2 HA ARG 2 2.370 -1.922 3.480
13 HB2 ARG 2 HB2 ARG 2 1.865 0.140 1.516
14 HB3 ARG 2 HB1 ARG 2 1.684 0.183 3.279
15 HG2 ARG 2 HG2 ARG 2 3.752 1.056 3.621
16 HG3 ARG 2 HG1 ARG 2 4.407 0.215 2.235
17 HD2 ARG 2 HD2 ARG 2 2.452 2.185 1.428
18 HD3 ARG 2 HD1 ARG 2 3.751 2.912 2.372
19 HE ARG 2 HE ARG 2 5.082 1.387 0.585
20 HH11 ARG 2 HH11 ARG 2 2.574 3.792 0.250
21 HH12 ARG 2 HH12 ARG 2 3.102 4.304 -1.318
22 HH21 ARG 2 HH21 ARG 2 5.777 2.061 -1.477
23 HH22 ARG 2 HH22 ARG 2 4.919 3.322 -2.298
24 H PHE 3 HN PHE 3 0.360 -2.446 2.449
25 HA PHE 3 HA PHE 3 0.737 -3.865 -0.062
26 HB2 PHE 3 HB2 PHE 3 -0.773 -4.421 2.202
27 HB3 PHE 3 HB1 PHE 3 -1.962 -3.875 1.022
28 HD1 PHE 3 HD1 PHE 3 -2.100 -6.522 2.115
29 HD2 PHE 3 HD2 PHE 3 0.122 -5.109 -1.222
30 HE1 PHE 3 HE1 PHE 3 -2.144 -8.782 1.135
31 HE2 PHE 3 HE2 PHE 3 0.084 -7.360 -2.209
32 HZ PHE 3 HZ PHE 3 -1.051 -9.202 -1.031
33 H LEU 4 HN LEU 4 0.846 -1.013 0.145
34 HA LEU 4 HA LEU 4 0.133 0.893 -0.773
35 HB2 LEU 4 HB2 LEU 4 -0.803 -1.105 -2.833
36 HB3 LEU 4 HB1 LEU 4 -0.862 0.629 -3.090
37 HG LEU 4 HG LEU 4 1.708 0.469 -2.483
38 HD11 LEU 4 HD11 LEU 4 2.716 -1.579 -3.308
39 HD12 LEU 4 HD12 LEU 4 1.119 -2.262 -3.615
40 HD13 LEU 4 HD13 LEU 4 1.631 -1.926 -1.961
41 HD21 LEU 4 HD21 LEU 4 0.590 1.219 -4.619
42 HD22 LEU 4 HD22 LEU 4 0.760 -0.442 -5.188
43 HD23 LEU 4 HD23 LEU 4 2.194 0.508 -4.797
44 H ARG 5 HN ARG 5 -1.957 1.892 -2.004
45 HA ARG 5 HA ARG 5 -4.243 1.189 -0.294
46 HB2 ARG 5 HB2 ARG 5 -4.963 3.569 -0.636
47 HB3 ARG 5 HB1 ARG 5 -3.455 3.370 0.269
48 HG2 ARG 5 HG2 ARG 5 -3.264 3.733 -2.657
49 HG3 ARG 5 HG1 ARG 5 -3.721 5.128 -1.685
50 HD2 ARG 5 HD2 ARG 5 -1.774 5.090 -0.514
51 HD3 ARG 5 HD1 ARG 5 -1.431 3.409 -0.890
52 HE ARG 5 HE ARG 5 -1.291 4.580 -3.305
53 HH11 ARG 5 HH11 ARG 5 0.165 5.400 -0.239
54 HH12 ARG 5 HH12 ARG 5 1.563 6.128 -0.956
55 HH21 ARG 5 HH21 ARG 5 0.548 5.539 -4.248
56 HH22 ARG 5 HH22 ARG 5 1.780 6.207 -3.231
57 H HIS 6 HN HIS 6 -3.140 1.141 -3.458
58 HA HIS 6 HA HIS 6 -5.174 1.940 -5.083
59 HB2 HIS 6 HB2 HIS 6 -4.437 0.254 -6.686
60 HB3 HIS 6 HB1 HIS 6 -3.042 0.989 -5.882
61 HD1 HIS 6 HD1 HIS 6 -3.688 -2.067 -7.158
62 HD2 HIS 6 HD2 HIS 6 -2.805 -0.902 -3.268
63 HE1 HIS 6 HE1 HIS 6 -2.784 -4.124 -6.028
64 HE2 HIS 6 HE2 HIS 6 -2.341 -3.417 -3.651
Start of MODEL 5
1 H1 HIS 1 HT1 HIS 1 6.452 -1.783 5.626
2 H2 HIS 1 HT2 HIS 1 7.956 -1.976 4.822
3 H3 HIS 1 HT3 HIS 1 6.845 -3.281 4.892
4 HA HIS 1 HA HIS 1 6.700 -0.797 3.348
5 HB2 HIS 1 HB2 HIS 1 7.417 -3.490 2.853
6 HB3 HIS 1 HB1 HIS 1 5.861 -3.243 2.068
7 HD1 HIS 1 HD1 HIS 1 5.991 -0.630 0.771
8 HD2 HIS 1 HD2 HIS 1 9.359 -3.048 1.045
9 HE1 HIS 1 HE1 HIS 1 7.535 0.160 -1.049
10 HE2 HIS 1 HE2 HIS 1 9.603 -1.258 -0.805
11 H ARG 2 HN ARG 2 4.610 -1.758 1.702
12 HA ARG 2 HA ARG 2 2.353 -2.013 3.478
13 HB2 ARG 2 HB2 ARG 2 1.811 0.125 1.599
14 HB3 ARG 2 HB1 ARG 2 1.594 0.074 3.357
15 HG2 ARG 2 HG2 ARG 2 3.645 0.963 3.787
16 HG3 ARG 2 HG1 ARG 2 4.331 0.239 2.352
17 HD2 ARG 2 HD2 ARG 2 2.328 2.197 1.657
18 HD3 ARG 2 HD1 ARG 2 3.584 2.901 2.674
19 HE ARG 2 HE ARG 2 4.998 1.553 0.810
20 HH11 ARG 2 HH11 ARG 2 2.415 3.891 0.602
21 HH12 ARG 2 HH12 ARG 2 2.950 4.532 -0.915
22 HH21 ARG 2 HH21 ARG 2 5.703 2.396 -1.185
23 HH22 ARG 2 HH22 ARG 2 4.816 3.684 -1.930
24 H PHE 3 HN PHE 3 0.327 -2.467 2.404
25 HA PHE 3 HA PHE 3 0.730 -3.819 -0.140
26 HB2 PHE 3 HB2 PHE 3 -0.802 -4.443 2.084
27 HB3 PHE 3 HB1 PHE 3 -1.981 -3.835 0.925
28 HD1 PHE 3 HD1 PHE 3 -2.164 -6.520 1.906
29 HD2 PHE 3 HD2 PHE 3 0.097 -5.006 -1.360
30 HE1 PHE 3 HE1 PHE 3 -2.236 -8.737 0.836
31 HE2 PHE 3 HE2 PHE 3 0.031 -7.214 -2.438
32 HZ PHE 3 HZ PHE 3 -1.138 -9.085 -1.341
33 H LEU 4 HN LEU 4 0.843 -0.970 0.161
34 HA LEU 4 HA LEU 4 0.148 0.965 -0.711
35 HB2 LEU 4 HB2 LEU 4 -0.427 -1.082 -2.795
36 HB3 LEU 4 HB1 LEU 4 -1.065 0.531 -3.052
37 HG LEU 4 HG LEU 4 1.500 1.131 -2.432
38 HD11 LEU 4 HD11 LEU 4 1.699 -1.548 -2.542
39 HD12 LEU 4 HD12 LEU 4 3.013 -0.451 -2.965
40 HD13 LEU 4 HD13 LEU 4 2.002 -1.145 -4.232
41 HD21 LEU 4 HD21 LEU 4 0.938 0.344 -5.245
42 HD22 LEU 4 HD22 LEU 4 1.673 1.814 -4.607
43 HD23 LEU 4 HD23 LEU 4 -0.072 1.582 -4.497
44 H ARG 5 HN ARG 5 -1.935 1.969 -1.986
45 HA ARG 5 HA ARG 5 -4.227 1.277 -0.284
46 HB2 ARG 5 HB2 ARG 5 -4.976 3.636 -0.722
47 HB3 ARG 5 HB1 ARG 5 -3.475 3.486 0.205
48 HG2 ARG 5 HG2 ARG 5 -3.253 3.740 -2.730
49 HG3 ARG 5 HG1 ARG 5 -3.741 5.167 -1.818
50 HD2 ARG 5 HD2 ARG 5 -1.807 5.212 -0.635
51 HD3 ARG 5 HD1 ARG 5 -1.446 3.515 -0.911
52 HE ARG 5 HE ARG 5 -1.281 4.557 -3.387
53 HH11 ARG 5 HH11 ARG 5 0.132 5.534 -0.347
54 HH12 ARG 5 HH12 ARG 5 1.542 6.222 -1.080
55 HH21 ARG 5 HH21 ARG 5 0.575 5.462 -4.352
56 HH22 ARG 5 HH22 ARG 5 1.793 6.181 -3.353
57 H HIS 6 HN HIS 6 -3.117 1.026 -3.405
58 HA HIS 6 HA HIS 6 -5.094 1.776 -5.116
59 HB2 HIS 6 HB2 HIS 6 -4.444 -0.193 -6.518
60 HB3 HIS 6 HB1 HIS 6 -3.071 0.762 -5.938
61 HD1 HIS 6 HD1 HIS 6 -4.990 -2.252 -4.587
62 HD2 HIS 6 HD2 HIS 6 -1.104 -0.885 -5.129
63 HE1 HIS 6 HE1 HIS 6 -3.505 -4.084 -3.713
64 HE2 HIS 6 HE2 HIS 6 -1.158 -3.275 -4.144
Start of MODEL 6
1 H1 HIS 1 HT1 HIS 1 7.900 -1.943 4.886
2 H2 HIS 1 HT2 HIS 1 6.775 -3.237 4.959
3 H3 HIS 1 HT3 HIS 1 6.388 -1.719 5.661
4 HA HIS 1 HA HIS 1 6.680 -0.777 3.371
5 HB2 HIS 1 HB2 HIS 1 7.411 -3.461 2.923
6 HB3 HIS 1 HB1 HIS 1 5.842 -3.267 2.149
7 HD1 HIS 1 HD1 HIS 1 8.323 -0.456 2.278
8 HD2 HIS 1 HD2 HIS 1 6.894 -3.268 -0.427
9 HE1 HIS 1 HE1 HIS 1 9.215 0.254 0.036
10 HE2 HIS 1 HE2 HIS 1 8.411 -1.513 -1.570
11 H ARG 2 HN ARG 2 4.606 -1.774 1.710
12 HA ARG 2 HA ARG 2 2.321 -1.950 3.461
13 HB2 ARG 2 HB2 ARG 2 1.835 0.131 1.501
14 HB3 ARG 2 HB1 ARG 2 1.581 0.139 3.256
15 HG2 ARG 2 HG2 ARG 2 3.631 1.024 3.698
16 HG3 ARG 2 HG1 ARG 2 4.341 0.243 2.306
17 HD2 ARG 2 HD2 ARG 2 2.385 2.178 1.467
18 HD3 ARG 2 HD1 ARG 2 3.581 2.925 2.526
19 HE ARG 2 HE ARG 2 5.003 1.425 0.698
20 HH11 ARG 2 HH11 ARG 2 2.786 4.118 0.603
21 HH12 ARG 2 HH12 ARG 2 3.476 4.797 -0.832
22 HH21 ARG 2 HH21 ARG 2 5.911 2.316 -1.191
23 HH22 ARG 2 HH22 ARG 2 5.250 3.773 -1.852
24 H PHE 3 HN PHE 3 0.323 -2.465 2.393
25 HA PHE 3 HA PHE 3 0.745 -3.875 -0.116
26 HB2 PHE 3 HB2 PHE 3 -0.835 -4.401 2.125
27 HB3 PHE 3 HB1 PHE 3 -1.980 -3.892 0.885
28 HD1 PHE 3 HD1 PHE 3 -2.127 -6.516 2.041
29 HD2 PHE 3 HD2 PHE 3 0.191 -5.156 -1.252
30 HE1 PHE 3 HE1 PHE 3 -2.113 -8.799 1.115
31 HE2 PHE 3 HE2 PHE 3 0.211 -7.430 -2.186
32 HZ PHE 3 HZ PHE 3 -0.943 -9.256 -1.004
33 H LEU 4 HN LEU 4 0.868 -1.027 0.093
34 HA LEU 4 HA LEU 4 0.213 0.874 -0.873
35 HB2 LEU 4 HB2 LEU 4 -0.644 -1.217 -2.843
36 HB3 LEU 4 HB1 LEU 4 -1.042 0.464 -3.143
37 HG LEU 4 HG LEU 4 1.598 0.705 -2.632
38 HD11 LEU 4 HD11 LEU 4 1.111 -2.110 -3.388
39 HD12 LEU 4 HD12 LEU 4 2.415 -1.395 -2.441
40 HD13 LEU 4 HD13 LEU 4 2.442 -1.287 -4.201
41 HD21 LEU 4 HD21 LEU 4 1.777 1.275 -4.829
42 HD22 LEU 4 HD22 LEU 4 0.019 1.239 -4.692
43 HD23 LEU 4 HD23 LEU 4 0.878 -0.136 -5.385
44 H ARG 5 HN ARG 5 -1.893 1.904 -2.070
45 HA ARG 5 HA ARG 5 -4.116 1.349 -0.231
46 HB2 ARG 5 HB2 ARG 5 -4.825 3.707 -0.758
47 HB3 ARG 5 HB1 ARG 5 -3.292 3.558 0.113
48 HG2 ARG 5 HG2 ARG 5 -3.187 3.663 -2.837
49 HG3 ARG 5 HG1 ARG 5 -3.597 5.146 -1.978
50 HD2 ARG 5 HD2 ARG 5 -1.614 5.194 -0.881
51 HD3 ARG 5 HD1 ARG 5 -1.311 3.476 -1.081
52 HE ARG 5 HE ARG 5 -1.228 4.393 -3.614
53 HH11 ARG 5 HH11 ARG 5 0.361 5.439 -0.686
54 HH12 ARG 5 HH12 ARG 5 1.761 6.037 -1.510
55 HH21 ARG 5 HH21 ARG 5 0.615 5.179 -4.699
56 HH22 ARG 5 HH22 ARG 5 1.906 5.890 -3.788
57 H HIS 6 HN HIS 6 -3.150 1.255 -3.490
58 HA HIS 6 HA HIS 6 -5.337 1.853 -4.992
59 HB2 HIS 6 HB2 HIS 6 -4.554 0.234 -6.626
60 HB3 HIS 6 HB1 HIS 6 -3.170 1.052 -5.886
61 HD1 HIS 6 HD1 HIS 6 -3.868 -1.077 -3.303
62 HD2 HIS 6 HD2 HIS 6 -2.505 -1.790 -7.163
63 HE1 HIS 6 HE1 HIS 6 -2.734 -3.319 -3.212
64 HE2 HIS 6 HE2 HIS 6 -1.833 -3.684 -5.536
Start of MODEL 7
1 H1 HIS 1 HT1 HIS 1 6.512 -1.837 5.568
2 H2 HIS 1 HT2 HIS 1 8.001 -1.950 4.721
3 H3 HIS 1 HT3 HIS 1 6.925 -3.288 4.755
4 HA HIS 1 HA HIS 1 6.673 -0.736 3.338
5 HB2 HIS 1 HB2 HIS 1 7.448 -3.390 2.695
6 HB3 HIS 1 HB1 HIS 1 5.880 -3.126 1.941
7 HD1 HIS 1 HD1 HIS 1 6.349 -0.076 1.275
8 HD2 HIS 1 HD2 HIS 1 8.962 -3.187 0.406
9 HE1 HIS 1 HE1 HIS 1 7.759 0.746 -0.638
10 HE2 HIS 1 HE2 HIS 1 9.393 -1.119 -1.086
11 H ARG 2 HN ARG 2 4.582 -1.666 1.689
12 HA ARG 2 HA ARG 2 2.374 -2.070 3.505
13 HB2 ARG 2 HB2 ARG 2 1.775 0.123 1.687
14 HB3 ARG 2 HB1 ARG 2 1.510 -0.016 3.435
15 HG2 ARG 2 HG2 ARG 2 3.557 0.861 3.965
16 HG3 ARG 2 HG1 ARG 2 4.259 0.300 2.467
17 HD2 ARG 2 HD2 ARG 2 4.167 2.620 2.188
18 HD3 ARG 2 HD1 ARG 2 2.758 2.027 1.311
19 HE ARG 2 HE ARG 2 1.766 2.544 3.767
20 HH11 ARG 2 HH11 ARG 2 3.666 4.435 1.532
21 HH12 ARG 2 HH12 ARG 2 3.007 5.948 2.058
22 HH21 ARG 2 HH21 ARG 2 0.898 4.533 4.460
23 HH22 ARG 2 HH22 ARG 2 1.437 6.004 3.720
24 H PHE 3 HN PHE 3 0.323 -2.510 2.444
25 HA PHE 3 HA PHE 3 0.713 -3.825 -0.118
26 HB2 PHE 3 HB2 PHE 3 -0.827 -4.447 2.108
27 HB3 PHE 3 HB1 PHE 3 -1.999 -3.845 0.937
28 HD1 PHE 3 HD1 PHE 3 -2.171 -6.528 1.938
29 HD2 PHE 3 HD2 PHE 3 0.086 -5.021 -1.334
30 HE1 PHE 3 HE1 PHE 3 -2.232 -8.751 0.879
31 HE2 PHE 3 HE2 PHE 3 0.031 -7.235 -2.401
32 HZ PHE 3 HZ PHE 3 -1.130 -9.105 -1.295
33 H LEU 4 HN LEU 4 0.828 -0.975 0.215
34 HA LEU 4 HA LEU 4 0.117 0.975 -0.617
35 HB2 LEU 4 HB2 LEU 4 -0.711 -0.920 -2.816
36 HB3 LEU 4 HB1 LEU 4 -0.757 0.824 -2.986
37 HG LEU 4 HG LEU 4 1.776 0.648 -2.286
38 HD11 LEU 4 HD11 LEU 4 1.246 -1.966 -2.100
39 HD12 LEU 4 HD12 LEU 4 2.831 -1.335 -2.549
40 HD13 LEU 4 HD13 LEU 4 1.716 -1.889 -3.798
41 HD21 LEU 4 HD21 LEU 4 0.917 1.531 -4.406
42 HD22 LEU 4 HD22 LEU 4 0.795 -0.113 -5.034
43 HD23 LEU 4 HD23 LEU 4 2.374 0.565 -4.640
44 H ARG 5 HN ARG 5 -1.951 1.976 -1.931
45 HA ARG 5 HA ARG 5 -4.282 1.191 -0.321
46 HB2 ARG 5 HB2 ARG 5 -5.047 3.556 -0.652
47 HB3 ARG 5 HB1 ARG 5 -3.562 3.383 0.296
48 HG2 ARG 5 HG2 ARG 5 -3.292 3.787 -2.618
49 HG3 ARG 5 HG1 ARG 5 -3.815 5.159 -1.644
50 HD2 ARG 5 HD2 ARG 5 -1.903 5.172 -0.428
51 HD3 ARG 5 HD1 ARG 5 -1.515 3.495 -0.776
52 HE ARG 5 HE ARG 5 -1.316 4.649 -3.197
53 HH11 ARG 5 HH11 ARG 5 0.023 5.514 -0.090
54 HH12 ARG 5 HH12 ARG 5 1.432 6.260 -0.765
55 HH21 ARG 5 HH21 ARG 5 0.538 5.631 -4.085
56 HH22 ARG 5 HH22 ARG 5 1.724 6.327 -3.032
57 H HIS 6 HN HIS 6 -3.102 0.928 -3.366
58 HA HIS 6 HA HIS 6 -4.965 1.802 -5.155
59 HB2 HIS 6 HB2 HIS 6 -4.301 -0.047 -6.606
60 HB3 HIS 6 HB1 HIS 6 -2.890 0.621 -5.773
61 HD1 HIS 6 HD1 HIS 6 -4.014 -2.485 -6.797
62 HD2 HIS 6 HD2 HIS 6 -2.673 -1.067 -3.129
63 HE1 HIS 6 HE1 HIS 6 -3.283 -4.521 -5.517
64 HE2 HIS 6 HE2 HIS 6 -2.388 -3.629 -3.337
Start of MODEL 8
1 H1 HIS 1 HT1 HIS 1 6.846 -1.571 5.572
2 H2 HIS 1 HT2 HIS 1 7.946 -2.512 4.649
3 H3 HIS 1 HT3 HIS 1 6.435 -3.173 5.123
4 HA HIS 1 HA HIS 1 6.694 -0.800 3.411
5 HB2 HIS 1 HB2 HIS 1 7.561 -3.342 2.759
6 HB3 HIS 1 HB1 HIS 1 5.905 -3.338 2.162
7 HD1 HIS 1 HD1 HIS 1 9.115 -1.353 1.806
8 HD2 HIS 1 HD2 HIS 1 5.564 -2.071 -0.230
9 HE1 HIS 1 HE1 HIS 1 9.386 -0.240 -0.433
10 HE2 HIS 1 HE2 HIS 1 7.192 -0.614 -1.614
11 H ARG 2 HN ARG 2 4.613 -1.730 1.719
12 HA ARG 2 HA ARG 2 2.351 -2.034 3.480
13 HB2 ARG 2 HB2 ARG 2 1.814 0.146 1.646
14 HB3 ARG 2 HB1 ARG 2 1.582 0.053 3.401
15 HG2 ARG 2 HG2 ARG 2 3.626 0.938 3.869
16 HG3 ARG 2 HG1 ARG 2 4.327 0.249 2.424
17 HD2 ARG 2 HD2 ARG 2 4.312 2.578 2.048
18 HD3 ARG 2 HD1 ARG 2 2.972 1.934 1.101
19 HE ARG 2 HE ARG 2 1.510 3.085 2.439
20 HH11 ARG 2 HH11 ARG 2 4.651 3.039 3.960
21 HH12 ARG 2 HH12 ARG 2 4.210 4.174 5.191
22 HH21 ARG 2 HH21 ARG 2 0.928 4.579 4.057
23 HH22 ARG 2 HH22 ARG 2 2.096 5.048 5.247
24 H PHE 3 HN PHE 3 0.338 -2.494 2.394
25 HA PHE 3 HA PHE 3 0.754 -3.783 -0.178
26 HB2 PHE 3 HB2 PHE 3 -0.730 -4.528 1.994
27 HB3 PHE 3 HB1 PHE 3 -1.948 -3.787 0.959
28 HD1 PHE 3 HD1 PHE 3 -2.199 -6.536 1.699
29 HD2 PHE 3 HD2 PHE 3 -0.005 -4.821 -1.513
30 HE1 PHE 3 HE1 PHE 3 -2.400 -8.644 0.443
31 HE2 PHE 3 HE2 PHE 3 -0.200 -6.922 -2.776
32 HZ PHE 3 HZ PHE 3 -1.400 -8.838 -1.799
33 H LEU 4 HN LEU 4 0.865 -0.941 0.168
34 HA LEU 4 HA LEU 4 0.153 1.012 -0.653
35 HB2 LEU 4 HB2 LEU 4 -0.809 -0.796 -2.878
36 HB3 LEU 4 HB1 LEU 4 -0.621 0.943 -3.005
37 HG LEU 4 HG LEU 4 1.845 0.543 -2.416
38 HD11 LEU 4 HD11 LEU 4 1.878 -1.660 -1.629
39 HD12 LEU 4 HD12 LEU 4 2.587 -1.754 -3.242
40 HD13 LEU 4 HD13 LEU 4 0.915 -2.252 -2.983
41 HD21 LEU 4 HD21 LEU 4 1.453 1.257 -4.581
42 HD22 LEU 4 HD22 LEU 4 0.500 -0.169 -4.989
43 HD23 LEU 4 HD23 LEU 4 2.252 -0.294 -4.838
44 H ARG 5 HN ARG 5 -1.933 1.999 -1.975
45 HA ARG 5 HA ARG 5 -4.257 1.200 -0.360
46 HB2 ARG 5 HB2 ARG 5 -5.012 3.568 -0.596
47 HB3 ARG 5 HB1 ARG 5 -3.499 3.379 0.302
48 HG2 ARG 5 HG2 ARG 5 -3.326 3.857 -2.609
49 HG3 ARG 5 HG1 ARG 5 -3.811 5.201 -1.579
50 HD2 ARG 5 HD2 ARG 5 -1.856 5.194 -0.449
51 HD3 ARG 5 HD1 ARG 5 -1.495 3.515 -0.815
52 HE ARG 5 HE ARG 5 -1.355 4.666 -3.236
53 HH11 ARG 5 HH11 ARG 5 0.071 5.542 -0.171
54 HH12 ARG 5 HH12 ARG 5 1.461 6.285 -0.888
55 HH21 ARG 5 HH21 ARG 5 0.474 5.643 -4.179
56 HH22 ARG 5 HH22 ARG 5 1.690 6.342 -3.163
57 H HIS 6 HN HIS 6 -3.201 0.613 -3.262
58 HA HIS 6 HA HIS 6 -4.894 1.661 -5.161
59 HB2 HIS 6 HB2 HIS 6 -4.476 -0.394 -6.465
60 HB3 HIS 6 HB1 HIS 6 -2.995 0.241 -5.733
61 HD1 HIS 6 HD1 HIS 6 -3.534 -2.782 -6.609
62 HD2 HIS 6 HD2 HIS 6 -3.678 -1.262 -2.745
63 HE1 HIS 6 HE1 HIS 6 -3.135 -4.751 -5.098
64 HE2 HIS 6 HE2 HIS 6 -3.145 -3.793 -2.767
Start of MODEL 9
1 H1 HIS 1 HT1 HIS 1 8.145 -1.743 4.594
2 H2 HIS 1 HT2 HIS 1 7.030 -3.031 4.811
3 H3 HIS 1 HT3 HIS 1 6.697 -1.483 5.473
4 HA HIS 1 HA HIS 1 6.783 -0.629 3.145
5 HB2 HIS 1 HB2 HIS 1 6.301 -3.552 2.528
6 HB3 HIS 1 HB1 HIS 1 6.506 -2.231 1.383
7 HD1 HIS 1 HD1 HIS 1 9.090 -0.999 2.611
8 HD2 HIS 1 HD2 HIS 1 8.499 -5.044 1.867
9 HE1 HIS 1 HE1 HIS 1 11.393 -1.987 2.397
10 HE2 HIS 1 HE2 HIS 1 11.011 -4.451 2.037
11 H ARG 2 HN ARG 2 4.626 -1.739 1.664
12 HA ARG 2 HA ARG 2 2.478 -1.898 3.584
13 HB2 ARG 2 HB2 ARG 2 1.816 0.071 1.553
14 HB3 ARG 2 HB1 ARG 2 1.646 0.150 3.316
15 HG2 ARG 2 HG2 ARG 2 3.704 1.086 3.622
16 HG3 ARG 2 HG1 ARG 2 4.347 0.297 2.202
17 HD2 ARG 2 HD2 ARG 2 2.289 2.141 1.433
18 HD3 ARG 2 HD1 ARG 2 3.491 2.959 2.429
19 HE ARG 2 HE ARG 2 4.612 1.345 0.326
20 HH11 ARG 2 HH11 ARG 2 3.360 4.491 1.175
21 HH12 ARG 2 HH12 ARG 2 4.220 5.311 -0.085
22 HH21 ARG 2 HH21 ARG 2 5.743 2.422 -1.331
23 HH22 ARG 2 HH22 ARG 2 5.572 4.137 -1.508
24 H PHE 3 HN PHE 3 0.396 -2.453 2.656
25 HA PHE 3 HA PHE 3 0.691 -4.040 0.238
26 HB2 PHE 3 HB2 PHE 3 -0.775 -4.396 2.584
27 HB3 PHE 3 HB1 PHE 3 -1.980 -3.970 1.371
28 HD1 PHE 3 HD1 PHE 3 -2.073 -6.503 2.719
29 HD2 PHE 3 HD2 PHE 3 0.071 -5.396 -0.780
30 HE1 PHE 3 HE1 PHE 3 -2.114 -8.846 1.959
31 HE2 PHE 3 HE2 PHE 3 0.036 -7.731 -1.549
32 HZ PHE 3 HZ PHE 3 -1.059 -9.461 -0.180
33 H LEU 4 HN LEU 4 0.804 -1.171 0.262
34 HA LEU 4 HA LEU 4 0.054 0.677 -0.749
35 HB2 LEU 4 HB2 LEU 4 -0.929 -1.408 -2.704
36 HB3 LEU 4 HB1 LEU 4 -0.864 0.310 -3.047
37 HG LEU 4 HG LEU 4 1.688 -0.035 -2.361
38 HD11 LEU 4 HD11 LEU 4 0.669 -2.744 -3.078
39 HD12 LEU 4 HD12 LEU 4 1.850 -2.271 -1.857
40 HD13 LEU 4 HD13 LEU 4 2.297 -2.270 -3.563
41 HD21 LEU 4 HD21 LEU 4 1.918 -0.740 -4.928
42 HD22 LEU 4 HD22 LEU 4 1.461 0.886 -4.418
43 HD23 LEU 4 HD23 LEU 4 0.220 -0.263 -4.918
44 H ARG 5 HN ARG 5 -2.062 1.551 -2.055
45 HA ARG 5 HA ARG 5 -4.448 0.678 -0.602
46 HB2 ARG 5 HB2 ARG 5 -5.063 3.049 -0.187
47 HB3 ARG 5 HB1 ARG 5 -3.599 2.544 0.670
48 HG2 ARG 5 HG2 ARG 5 -3.298 3.800 -1.993
49 HG3 ARG 5 HG1 ARG 5 -3.740 4.826 -0.629
50 HD2 ARG 5 HD2 ARG 5 -1.831 4.343 0.497
51 HD3 ARG 5 HD1 ARG 5 -1.533 2.854 -0.384
52 HE ARG 5 HE ARG 5 -1.272 4.705 -2.307
53 HH11 ARG 5 HH11 ARG 5 0.093 4.503 0.901
54 HH12 ARG 5 HH12 ARG 5 1.530 5.373 0.480
55 HH21 ARG 5 HH21 ARG 5 0.619 5.848 -2.861
56 HH22 ARG 5 HH22 ARG 5 1.828 6.137 -1.655
57 H HIS 6 HN HIS 6 -3.291 0.683 -3.464
58 HA HIS 6 HA HIS 6 -4.711 2.370 -5.128
59 HB2 HIS 6 HB2 HIS 6 -4.345 0.723 -6.894
60 HB3 HIS 6 HB1 HIS 6 -2.898 0.880 -5.888
61 HD1 HIS 6 HD1 HIS 6 -4.786 -1.622 -7.483
62 HD2 HIS 6 HD2 HIS 6 -3.070 -1.292 -3.713
63 HE1 HIS 6 HE1 HIS 6 -4.572 -3.979 -6.633
64 HE2 HIS 6 HE2 HIS 6 -3.608 -3.749 -4.317
Start of MODEL 10
1 H1 HIS 1 HT1 HIS 1 6.719 -3.152 5.047
2 H2 HIS 1 HT2 HIS 1 6.647 -1.519 5.570
3 H3 HIS 1 HT3 HIS 1 8.033 -2.095 4.737
4 HA HIS 1 HA HIS 1 6.775 -0.820 3.253
5 HB2 HIS 1 HB2 HIS 1 6.176 -3.725 2.664
6 HB3 HIS 1 HB1 HIS 1 6.518 -2.440 1.512
7 HD1 HIS 1 HD1 HIS 1 9.108 -1.304 2.416
8 HD2 HIS 1 HD2 HIS 1 8.307 -5.377 2.599
9 HE1 HIS 1 HE1 HIS 1 11.356 -2.430 2.458
10 HE2 HIS 1 HE2 HIS 1 10.846 -4.889 2.666
11 H ARG 2 HN ARG 2 4.642 -1.844 1.695
12 HA ARG 2 HA ARG 2 2.396 -1.930 3.495
13 HB2 ARG 2 HB2 ARG 2 1.849 0.119 1.542
14 HB3 ARG 2 HB1 ARG 2 1.733 0.181 3.309
15 HG2 ARG 2 HG2 ARG 2 3.794 1.080 3.560
16 HG3 ARG 2 HG1 ARG 2 4.420 0.186 2.194
17 HD2 ARG 2 HD2 ARG 2 2.438 2.202 1.459
18 HD3 ARG 2 HD1 ARG 2 3.892 2.869 2.199
19 HE ARG 2 HE ARG 2 4.422 0.964 0.112
20 HH11 ARG 2 HH11 ARG 2 3.773 4.318 0.830
21 HH12 ARG 2 HH12 ARG 2 4.529 4.903 -0.614
22 HH21 ARG 2 HH21 ARG 2 5.417 1.733 -1.789
23 HH22 ARG 2 HH22 ARG 2 5.462 3.436 -2.100
24 H PHE 3 HN PHE 3 0.371 -2.445 2.485
25 HA PHE 3 HA PHE 3 0.717 -3.879 -0.022
26 HB2 PHE 3 HB2 PHE 3 -0.782 -4.405 2.262
27 HB3 PHE 3 HB1 PHE 3 -1.973 -3.875 1.077
28 HD1 PHE 3 HD1 PHE 3 -2.105 -6.507 2.210
29 HD2 PHE 3 HD2 PHE 3 0.103 -5.141 -1.156
30 HE1 PHE 3 HE1 PHE 3 -2.152 -8.781 1.263
31 HE2 PHE 3 HE2 PHE 3 0.063 -7.406 -2.110
32 HZ PHE 3 HZ PHE 3 -1.066 -9.231 -0.901
33 H LEU 4 HN LEU 4 0.836 -1.023 0.181
34 HA LEU 4 HA LEU 4 0.109 0.887 -0.724
35 HB2 LEU 4 HB2 LEU 4 -0.480 -1.217 -2.752
36 HB3 LEU 4 HB1 LEU 4 -1.098 0.398 -3.046
37 HG LEU 4 HG LEU 4 1.471 0.986 -2.450
38 HD11 LEU 4 HD11 LEU 4 1.510 -1.727 -3.760
39 HD12 LEU 4 HD12 LEU 4 2.161 -1.307 -2.176
40 HD13 LEU 4 HD13 LEU 4 2.896 -0.643 -3.636
41 HD21 LEU 4 HD21 LEU 4 1.754 1.433 -4.732
42 HD22 LEU 4 HD22 LEU 4 0.014 1.551 -4.468
43 HD23 LEU 4 HD23 LEU 4 0.697 0.106 -5.213
44 H ARG 5 HN ARG 5 -1.988 1.850 -2.000
45 HA ARG 5 HA ARG 5 -4.303 1.077 -0.357
46 HB2 ARG 5 HB2 ARG 5 -5.015 3.470 -0.535
47 HB3 ARG 5 HB1 ARG 5 -3.519 3.215 0.375
48 HG2 ARG 5 HG2 ARG 5 -3.298 3.787 -2.517
49 HG3 ARG 5 HG1 ARG 5 -3.762 5.107 -1.447
50 HD2 ARG 5 HD2 ARG 5 -1.825 4.968 -0.259
51 HD3 ARG 5 HD1 ARG 5 -1.475 3.327 -0.777
52 HE ARG 5 HE ARG 5 -1.319 4.696 -3.082
53 HH11 ARG 5 HH11 ARG 5 0.100 5.277 0.055
54 HH12 ARG 5 HH12 ARG 5 1.496 6.075 -0.586
55 HH21 ARG 5 HH21 ARG 5 0.519 5.746 -3.925
56 HH22 ARG 5 HH22 ARG 5 1.734 6.342 -2.844
57 H HIS 6 HN HIS 6 -3.150 0.968 -3.424
58 HA HIS 6 HA HIS 6 -5.011 1.985 -5.140
59 HB2 HIS 6 HB2 HIS 6 -4.397 0.209 -6.704
60 HB3 HIS 6 HB1 HIS 6 -2.966 0.810 -5.854
61 HD1 HIS 6 HD1 HIS 6 -4.407 -1.184 -3.394
62 HD2 HIS 6 HD2 HIS 6 -2.480 -2.065 -6.968
63 HE1 HIS 6 HE1 HIS 6 -3.623 -3.562 -3.166
64 HE2 HIS 6 HE2 HIS 6 -2.387 -4.046 -5.307
Start of MODEL 11
1 H1 HIS 1 HT1 HIS 1 6.886 -3.151 4.950
2 H2 HIS 1 HT2 HIS 1 6.550 -1.601 5.605
3 H3 HIS 1 HT3 HIS 1 8.031 -1.886 4.786
4 HA HIS 1 HA HIS 1 6.758 -0.743 3.283
5 HB2 HIS 1 HB2 HIS 1 7.650 -3.277 2.801
6 HB3 HIS 1 HB1 HIS 1 5.958 -3.427 2.336
7 HD1 HIS 1 HD1 HIS 1 8.646 -0.798 1.686
8 HD2 HIS 1 HD2 HIS 1 5.733 -2.988 -0.310
9 HE1 HIS 1 HE1 HIS 1 8.781 -0.063 -0.715
10 HE2 HIS 1 HE2 HIS 1 6.951 -1.338 -1.887
11 H ARG 2 HN ARG 2 4.644 -1.788 1.709
12 HA ARG 2 HA ARG 2 2.407 -1.932 3.522
13 HB2 ARG 2 HB2 ARG 2 1.854 0.105 1.536
14 HB3 ARG 2 HB1 ARG 2 1.655 0.150 3.297
15 HG2 ARG 2 HG2 ARG 2 3.713 1.052 3.657
16 HG3 ARG 2 HG1 ARG 2 4.383 0.246 2.258
17 HD2 ARG 2 HD2 ARG 2 4.341 2.283 1.307
18 HD3 ARG 2 HD1 ARG 2 2.628 1.943 1.070
19 HE ARG 2 HE ARG 2 3.796 3.816 2.932
20 HH11 ARG 2 HH11 ARG 2 0.963 1.951 2.099
21 HH12 ARG 2 HH12 ARG 2 -0.123 2.985 2.963
22 HH21 ARG 2 HH21 ARG 2 2.366 5.175 4.067
23 HH22 ARG 2 HH22 ARG 2 0.672 4.814 4.080
24 H PHE 3 HN PHE 3 0.376 -2.457 2.507
25 HA PHE 3 HA PHE 3 0.744 -3.929 0.025
26 HB2 PHE 3 HB2 PHE 3 -0.767 -4.422 2.311
27 HB3 PHE 3 HB1 PHE 3 -1.953 -3.925 1.106
28 HD1 PHE 3 HD1 PHE 3 -2.065 -6.535 2.296
29 HD2 PHE 3 HD2 PHE 3 0.139 -5.217 -1.091
30 HE1 PHE 3 HE1 PHE 3 -2.087 -8.828 1.396
31 HE2 PHE 3 HE2 PHE 3 0.123 -7.501 -1.999
32 HZ PHE 3 HZ PHE 3 -0.992 -9.311 -0.756
33 H LEU 4 HN LEU 4 0.842 -1.067 0.189
34 HA LEU 4 HA LEU 4 0.116 0.822 -0.757
35 HB2 LEU 4 HB2 LEU 4 -0.737 -1.234 -2.789
36 HB3 LEU 4 HB1 LEU 4 -0.895 0.489 -3.077
37 HG LEU 4 HG LEU 4 1.700 0.417 -2.409
38 HD11 LEU 4 HD11 LEU 4 2.811 -1.518 -3.030
39 HD12 LEU 4 HD12 LEU 4 1.431 -2.140 -3.935
40 HD13 LEU 4 HD13 LEU 4 1.400 -2.138 -2.172
41 HD21 LEU 4 HD21 LEU 4 1.959 -0.089 -5.024
42 HD22 LEU 4 HD22 LEU 4 1.352 1.442 -4.396
43 HD23 LEU 4 HD23 LEU 4 0.223 0.210 -4.959
44 H ARG 5 HN ARG 5 -1.963 1.799 -2.005
45 HA ARG 5 HA ARG 5 -4.327 0.958 -0.472
46 HB2 ARG 5 HB2 ARG 5 -4.980 3.350 -0.348
47 HB3 ARG 5 HB1 ARG 5 -3.471 2.992 0.505
48 HG2 ARG 5 HG2 ARG 5 -3.307 3.889 -2.310
49 HG3 ARG 5 HG1 ARG 5 -3.722 5.078 -1.078
50 HD2 ARG 5 HD2 ARG 5 -1.759 4.798 0.016
51 HD3 ARG 5 HD1 ARG 5 -1.461 3.202 -0.653
52 HE ARG 5 HE ARG 5 -1.311 4.755 -2.832
53 HH11 ARG 5 HH11 ARG 5 0.170 5.057 0.316
54 HH12 ARG 5 HH12 ARG 5 1.568 5.884 -0.284
55 HH21 ARG 5 HH21 ARG 5 0.529 5.842 -3.620
56 HH22 ARG 5 HH22 ARG 5 1.772 6.330 -2.517
57 H HIS 6 HN HIS 6 -3.314 0.540 -3.329
58 HA HIS 6 HA HIS 6 -4.773 1.974 -5.180
59 HB2 HIS 6 HB2 HIS 6 -4.530 0.046 -6.671
60 HB3 HIS 6 HB1 HIS 6 -3.032 0.344 -5.779
61 HD1 HIS 6 HD1 HIS 6 -2.271 -1.453 -4.117
62 HD2 HIS 6 HD2 HIS 6 -5.873 -2.334 -5.991
63 HE1 HIS 6 HE1 HIS 6 -2.733 -3.867 -3.585
64 HE2 HIS 6 HE2 HIS 6 -4.963 -4.352 -4.653
Start of MODEL 12
1 H1 HIS 1 HT1 HIS 1 7.873 -2.556 4.709
2 H2 HIS 1 HT2 HIS 1 6.328 -3.103 5.220
3 H3 HIS 1 HT3 HIS 1 6.839 -1.506 5.584
4 HA HIS 1 HA HIS 1 6.673 -0.815 3.417
5 HB2 HIS 1 HB2 HIS 1 7.524 -3.378 2.845
6 HB3 HIS 1 HB1 HIS 1 5.872 -3.384 2.236
7 HD1 HIS 1 HD1 HIS 1 8.945 -1.148 1.947
8 HD2 HIS 1 HD2 HIS 1 5.705 -2.465 -0.297
9 HE1 HIS 1 HE1 HIS 1 9.272 -0.169 -0.346
10 HE2 HIS 1 HE2 HIS 1 7.350 -1.058 -1.711
11 H ARG 2 HN ARG 2 4.609 -1.746 1.723
12 HA ARG 2 HA ARG 2 2.317 -1.990 3.456
13 HB2 ARG 2 HB2 ARG 2 1.836 0.159 1.570
14 HB3 ARG 2 HB1 ARG 2 1.578 0.105 3.323
15 HG2 ARG 2 HG2 ARG 2 3.627 0.971 3.804
16 HG3 ARG 2 HG1 ARG 2 4.339 0.244 2.383
17 HD2 ARG 2 HD2 ARG 2 4.378 2.452 1.757
18 HD3 ARG 2 HD1 ARG 2 2.817 1.957 1.103
19 HE ARG 2 HE ARG 2 1.799 3.364 2.586
20 HH11 ARG 2 HH11 ARG 2 5.069 2.790 3.664
21 HH12 ARG 2 HH12 ARG 2 4.986 3.957 4.940
22 HH21 ARG 2 HH21 ARG 2 1.688 4.897 4.265
23 HH22 ARG 2 HH22 ARG 2 3.066 5.153 5.283
24 H PHE 3 HN PHE 3 0.331 -2.493 2.368
25 HA PHE 3 HA PHE 3 0.766 -3.807 -0.188
26 HB2 PHE 3 HB2 PHE 3 -0.750 -4.507 1.990
27 HB3 PHE 3 HB1 PHE 3 -1.950 -3.808 0.905
28 HD1 PHE 3 HD1 PHE 3 -2.176 -6.542 1.726
29 HD2 PHE 3 HD2 PHE 3 0.045 -4.888 -1.499
30 HE1 PHE 3 HE1 PHE 3 -2.329 -8.688 0.528
31 HE2 PHE 3 HE2 PHE 3 -0.101 -7.026 -2.705
32 HZ PHE 3 HZ PHE 3 -1.290 -8.930 -1.692
33 H LEU 4 HN LEU 4 0.876 -0.962 0.118
34 HA LEU 4 HA LEU 4 0.203 0.972 -0.767
35 HB2 LEU 4 HB2 LEU 4 -0.412 -1.076 -2.837
36 HB3 LEU 4 HB1 LEU 4 -1.047 0.538 -3.092
37 HG LEU 4 HG LEU 4 1.539 1.112 -2.495
38 HD11 LEU 4 HD11 LEU 4 3.035 -0.455 -3.200
39 HD12 LEU 4 HD12 LEU 4 1.890 -1.215 -4.305
40 HD13 LEU 4 HD13 LEU 4 1.776 -1.518 -2.571
41 HD21 LEU 4 HD21 LEU 4 -0.019 0.753 -4.981
42 HD22 LEU 4 HD22 LEU 4 1.730 0.893 -5.157
43 HD23 LEU 4 HD23 LEU 4 0.819 2.175 -4.359
44 H ARG 5 HN ARG 5 -1.896 1.982 -2.032
45 HA ARG 5 HA ARG 5 -4.160 1.327 -0.277
46 HB2 ARG 5 HB2 ARG 5 -4.900 3.685 -0.726
47 HB3 ARG 5 HB1 ARG 5 -3.376 3.537 0.163
48 HG2 ARG 5 HG2 ARG 5 -3.233 3.751 -2.780
49 HG3 ARG 5 HG1 ARG 5 -3.684 5.193 -1.873
50 HD2 ARG 5 HD2 ARG 5 -1.716 5.246 -0.757
51 HD3 ARG 5 HD1 ARG 5 -1.382 3.538 -0.992
52 HE ARG 5 HE ARG 5 -1.266 4.505 -3.501
53 HH11 ARG 5 HH11 ARG 5 0.235 5.549 -0.526
54 HH12 ARG 5 HH12 ARG 5 1.631 6.204 -1.313
55 HH21 ARG 5 HH21 ARG 5 0.573 5.366 -4.537
56 HH22 ARG 5 HH22 ARG 5 1.823 6.100 -3.590
57 H HIS 6 HN HIS 6 -3.140 0.907 -3.380
58 HA HIS 6 HA HIS 6 -5.104 1.684 -5.101
59 HB2 HIS 6 HB2 HIS 6 -4.525 -0.250 -6.485
60 HB3 HIS 6 HB1 HIS 6 -3.072 0.478 -5.786
61 HD1 HIS 6 HD1 HIS 6 -3.682 -2.610 -6.732
62 HD2 HIS 6 HD2 HIS 6 -3.208 -1.127 -2.880
63 HE1 HIS 6 HE1 HIS 6 -2.980 -4.580 -5.336
64 HE2 HIS 6 HE2 HIS 6 -2.610 -3.639 -3.028
Start of MODEL 13
1 H1 HIS 1 HT1 HIS 1 6.963 -3.097 4.786
2 H2 HIS 1 HT2 HIS 1 6.582 -1.602 5.539
3 H3 HIS 1 HT3 HIS 1 8.043 -1.772 4.654
4 HA HIS 1 HA HIS 1 6.643 -0.599 3.280
5 HB2 HIS 1 HB2 HIS 1 7.532 -3.211 2.687
6 HB3 HIS 1 HB1 HIS 1 5.918 -3.087 1.994
7 HD1 HIS 1 HD1 HIS 1 5.604 -1.498 0.003
8 HD2 HIS 1 HD2 HIS 1 9.472 -1.537 1.519
9 HE1 HIS 1 HE1 HIS 1 7.005 -0.290 -1.700
10 HE2 HIS 1 HE2 HIS 1 9.327 -0.254 -0.722
11 H ARG 2 HN ARG 2 4.559 -1.672 1.693
12 HA ARG 2 HA ARG 2 2.392 -2.080 3.553
13 HB2 ARG 2 HB2 ARG 2 1.678 0.027 1.685
14 HB3 ARG 2 HB1 ARG 2 1.479 -0.050 3.445
15 HG2 ARG 2 HG2 ARG 2 3.490 0.945 3.863
16 HG3 ARG 2 HG1 ARG 2 4.187 0.300 2.396
17 HD2 ARG 2 HD2 ARG 2 3.952 2.715 2.214
18 HD3 ARG 2 HD1 ARG 2 2.901 1.901 1.056
19 HE ARG 2 HE ARG 2 1.302 2.291 3.215
20 HH11 ARG 2 HH11 ARG 2 3.298 4.395 1.275
21 HH12 ARG 2 HH12 ARG 2 2.294 5.784 1.523
22 HH21 ARG 2 HH21 ARG 2 -0.021 4.117 3.542
23 HH22 ARG 2 HH22 ARG 2 0.410 5.626 2.810
24 H PHE 3 HN PHE 3 0.303 -2.509 2.488
25 HA PHE 3 HA PHE 3 0.706 -3.948 -0.009
26 HB2 PHE 3 HB2 PHE 3 -0.841 -4.477 2.237
27 HB3 PHE 3 HB1 PHE 3 -2.008 -3.926 1.038
28 HD1 PHE 3 HD1 PHE 3 -2.186 -6.563 2.149
29 HD2 PHE 3 HD2 PHE 3 0.088 -5.196 -1.173
30 HE1 PHE 3 HE1 PHE 3 -2.243 -8.829 1.184
31 HE2 PHE 3 HE2 PHE 3 0.038 -7.454 -2.145
32 HZ PHE 3 HZ PHE 3 -1.130 -9.275 -0.967
33 H LEU 4 HN LEU 4 0.821 -1.087 0.218
34 HA LEU 4 HA LEU 4 0.135 0.825 -0.711
35 HB2 LEU 4 HB2 LEU 4 -0.993 -0.977 -2.858
36 HB3 LEU 4 HB1 LEU 4 -0.521 0.702 -3.036
37 HG LEU 4 HG LEU 4 1.845 -0.070 -2.426
38 HD11 LEU 4 HD11 LEU 4 0.427 -2.674 -2.737
39 HD12 LEU 4 HD12 LEU 4 1.671 -2.200 -1.581
40 HD13 LEU 4 HD13 LEU 4 2.105 -2.532 -3.258
41 HD21 LEU 4 HD21 LEU 4 0.631 0.335 -4.788
42 HD22 LEU 4 HD22 LEU 4 1.122 -1.347 -4.984
43 HD23 LEU 4 HD23 LEU 4 2.329 -0.111 -4.630
44 H ARG 5 HN ARG 5 -1.900 1.867 -1.946
45 HA ARG 5 HA ARG 5 -4.283 1.058 -0.423
46 HB2 ARG 5 HB2 ARG 5 -4.927 3.465 -0.430
47 HB3 ARG 5 HB1 ARG 5 -3.436 3.130 0.463
48 HG2 ARG 5 HG2 ARG 5 -3.210 3.884 -2.388
49 HG3 ARG 5 HG1 ARG 5 -3.642 5.138 -1.228
50 HD2 ARG 5 HD2 ARG 5 -1.701 4.917 -0.091
51 HD3 ARG 5 HD1 ARG 5 -1.410 3.275 -0.641
52 HE ARG 5 HE ARG 5 -1.200 4.682 -2.918
53 HH11 ARG 5 HH11 ARG 5 0.237 5.145 0.231
54 HH12 ARG 5 HH12 ARG 5 1.664 5.901 -0.394
55 HH21 ARG 5 HH21 ARG 5 0.677 5.676 -3.739
56 HH22 ARG 5 HH22 ARG 5 1.914 6.203 -2.647
57 H HIS 6 HN HIS 6 -3.236 0.572 -3.288
58 HA HIS 6 HA HIS 6 -4.731 1.908 -5.176
59 HB2 HIS 6 HB2 HIS 6 -4.536 -0.186 -6.548
60 HB3 HIS 6 HB1 HIS 6 -3.008 0.382 -5.859
61 HD1 HIS 6 HD1 HIS 6 -2.282 -2.178 -6.292
62 HD2 HIS 6 HD2 HIS 6 -5.087 -1.539 -3.294
63 HE1 HIS 6 HE1 HIS 6 -2.282 -4.280 -4.911
64 HE2 HIS 6 HE2 HIS 6 -3.930 -3.839 -3.058
Start of MODEL 14
1 H1 HIS 1 HT1 HIS 1 7.015 -1.183 5.424
2 H2 HIS 1 HT2 HIS 1 8.046 -2.285 4.608
3 H3 HIS 1 HT3 HIS 1 6.535 -2.816 5.226
4 HA HIS 1 HA HIS 1 6.776 -0.709 3.196
5 HB2 HIS 1 HB2 HIS 1 7.536 -3.388 2.901
6 HB3 HIS 1 HB1 HIS 1 5.908 -3.315 2.235
7 HD1 HIS 1 HD1 HIS 1 8.313 -0.444 1.941
8 HD2 HIS 1 HD2 HIS 1 6.731 -3.485 -0.408
9 HE1 HIS 1 HE1 HIS 1 9.000 0.101 -0.416
10 HE2 HIS 1 HE2 HIS 1 8.105 -1.799 -1.808
11 H ARG 2 HN ARG 2 4.641 -1.834 1.701
12 HA ARG 2 HA ARG 2 2.427 -1.911 3.541
13 HB2 ARG 2 HB2 ARG 2 1.808 0.053 1.517
14 HB3 ARG 2 HB1 ARG 2 1.697 0.172 3.282
15 HG2 ARG 2 HG2 ARG 2 3.747 1.116 3.495
16 HG3 ARG 2 HG1 ARG 2 4.374 0.214 2.135
17 HD2 ARG 2 HD2 ARG 2 2.323 2.175 1.418
18 HD3 ARG 2 HD1 ARG 2 3.795 2.877 2.089
19 HE ARG 2 HE ARG 2 3.478 1.731 -0.492
20 HH11 ARG 2 HH11 ARG 2 5.778 2.119 2.104
21 HH12 ARG 2 HH12 ARG 2 7.158 1.996 1.066
22 HH21 ARG 2 HH21 ARG 2 5.292 1.569 -1.858
23 HH22 ARG 2 HH22 ARG 2 6.883 1.684 -1.184
24 H PHE 3 HN PHE 3 0.371 -2.428 2.544
25 HA PHE 3 HA PHE 3 0.719 -3.992 0.113
26 HB2 PHE 3 HB2 PHE 3 -0.767 -4.418 2.425
27 HB3 PHE 3 HB1 PHE 3 -1.967 -3.945 1.225
28 HD1 PHE 3 HD1 PHE 3 -2.077 -6.524 2.481
29 HD2 PHE 3 HD2 PHE 3 0.088 -5.305 -0.967
30 HE1 PHE 3 HE1 PHE 3 -2.127 -8.838 1.639
31 HE2 PHE 3 HE2 PHE 3 0.045 -7.611 -1.818
32 HZ PHE 3 HZ PHE 3 -1.064 -9.382 -0.515
33 H LEU 4 HN LEU 4 0.819 -1.123 0.201
34 HA LEU 4 HA LEU 4 0.095 0.737 -0.800
35 HB2 LEU 4 HB2 LEU 4 -0.712 -1.410 -2.744
36 HB3 LEU 4 HB1 LEU 4 -1.016 0.281 -3.093
37 HG LEU 4 HG LEU 4 1.587 0.460 -2.510
38 HD11 LEU 4 HD11 LEU 4 2.578 -1.598 -3.764
39 HD12 LEU 4 HD12 LEU 4 1.095 -2.392 -3.235
40 HD13 LEU 4 HD13 LEU 4 2.202 -1.708 -2.045
41 HD21 LEU 4 HD21 LEU 4 0.280 1.045 -4.623
42 HD22 LEU 4 HD22 LEU 4 0.740 -0.554 -5.206
43 HD23 LEU 4 HD23 LEU 4 1.984 0.633 -4.813
44 H ARG 5 HN ARG 5 -1.978 1.719 -2.014
45 HA ARG 5 HA ARG 5 -4.354 0.889 -0.497
46 HB2 ARG 5 HB2 ARG 5 -4.961 3.292 -0.293
47 HB3 ARG 5 HB1 ARG 5 -3.471 2.868 0.561
48 HG2 ARG 5 HG2 ARG 5 -3.256 3.863 -2.217
49 HG3 ARG 5 HG1 ARG 5 -3.655 5.015 -0.944
50 HD2 ARG 5 HD2 ARG 5 -1.710 4.644 0.158
51 HD3 ARG 5 HD1 ARG 5 -1.440 3.072 -0.576
52 HE ARG 5 HE ARG 5 -1.238 4.713 -2.685
53 HH11 ARG 5 HH11 ARG 5 0.220 4.853 0.485
54 HH12 ARG 5 HH12 ARG 5 1.640 5.673 -0.069
55 HH21 ARG 5 HH21 ARG 5 0.631 5.790 -3.412
56 HH22 ARG 5 HH22 ARG 5 1.874 6.206 -2.280
57 H HIS 6 HN HIS 6 -3.298 0.619 -3.383
58 HA HIS 6 HA HIS 6 -4.769 2.137 -5.158
59 HB2 HIS 6 HB2 HIS 6 -4.525 0.251 -6.739
60 HB3 HIS 6 HB1 HIS 6 -3.015 0.612 -5.888
61 HD1 HIS 6 HD1 HIS 6 -1.902 -1.316 -4.786
62 HD2 HIS 6 HD2 HIS 6 -5.907 -2.080 -5.587
63 HE1 HIS 6 HE1 HIS 6 -2.261 -3.729 -4.175
64 HE2 HIS 6 HE2 HIS 6 -4.672 -4.191 -4.746
Start of MODEL 15
1 H1 HIS 1 HT1 HIS 1 6.798 -3.211 5.026
2 H2 HIS 1 HT2 HIS 1 6.555 -1.616 5.611
3 H3 HIS 1 HT3 HIS 1 8.014 -2.024 4.803
4 HA HIS 1 HA HIS 1 6.775 -0.859 3.272
5 HB2 HIS 1 HB2 HIS 1 7.370 -3.625 2.985
6 HB3 HIS 1 HB1 HIS 1 5.845 -3.337 2.155
7 HD1 HIS 1 HD1 HIS 1 8.546 -0.734 2.264
8 HD2 HIS 1 HD2 HIS 1 6.959 -3.514 -0.384
9 HE1 HIS 1 HE1 HIS 1 9.556 -0.185 0.028
10 HE2 HIS 1 HE2 HIS 1 8.654 -1.939 -1.540
11 H ARG 2 HN ARG 2 4.653 -1.826 1.708
12 HA ARG 2 HA ARG 2 2.393 -1.932 3.490
13 HB2 ARG 2 HB2 ARG 2 1.888 0.147 1.548
14 HB3 ARG 2 HB1 ARG 2 1.722 0.179 3.312
15 HG2 ARG 2 HG2 ARG 2 3.798 1.036 3.644
16 HG3 ARG 2 HG1 ARG 2 4.435 0.203 2.245
17 HD2 ARG 2 HD2 ARG 2 2.492 2.176 1.448
18 HD3 ARG 2 HD1 ARG 2 3.768 2.907 2.421
19 HE ARG 2 HE ARG 2 3.990 1.973 -0.254
20 HH11 ARG 2 HH11 ARG 2 5.769 2.277 2.732
21 HH12 ARG 2 HH12 ARG 2 7.314 2.335 1.951
22 HH21 ARG 2 HH21 ARG 2 6.020 2.050 -1.283
23 HH22 ARG 2 HH22 ARG 2 7.457 2.207 -0.328
24 H PHE 3 HN PHE 3 0.385 -2.461 2.473
25 HA PHE 3 HA PHE 3 0.744 -3.854 -0.053
26 HB2 PHE 3 HB2 PHE 3 -0.742 -4.439 2.208
27 HB3 PHE 3 HB1 PHE 3 -1.948 -3.850 1.065
28 HD1 PHE 3 HD1 PHE 3 -2.104 -6.519 2.098
29 HD2 PHE 3 HD2 PHE 3 0.078 -5.059 -1.246
30 HE1 PHE 3 HE1 PHE 3 -2.198 -8.754 1.068
31 HE2 PHE 3 HE2 PHE 3 -0.010 -7.287 -2.284
32 HZ PHE 3 HZ PHE 3 -1.150 -9.138 -1.128
33 H LEU 4 HN LEU 4 0.846 -0.994 0.193
34 HA LEU 4 HA LEU 4 0.111 0.924 -0.691
35 HB2 LEU 4 HB2 LEU 4 -0.498 -1.142 -2.768
36 HB3 LEU 4 HB1 LEU 4 -1.016 0.511 -3.038
37 HG LEU 4 HG LEU 4 1.545 0.982 -2.405
38 HD11 LEU 4 HD11 LEU 4 1.630 -1.697 -2.332
39 HD12 LEU 4 HD12 LEU 4 3.002 -0.694 -2.803
40 HD13 LEU 4 HD13 LEU 4 1.985 -1.434 -4.039
41 HD21 LEU 4 HD21 LEU 4 0.967 1.918 -4.382
42 HD22 LEU 4 HD22 LEU 4 0.105 0.482 -4.936
43 HD23 LEU 4 HD23 LEU 4 1.865 0.545 -5.029
44 H ARG 5 HN ARG 5 -1.984 1.883 -1.985
45 HA ARG 5 HA ARG 5 -4.325 1.027 -0.424
46 HB2 ARG 5 HB2 ARG 5 -5.047 3.405 -0.426
47 HB3 ARG 5 HB1 ARG 5 -3.529 3.129 0.442
48 HG2 ARG 5 HG2 ARG 5 -3.380 3.881 -2.415
49 HG3 ARG 5 HG1 ARG 5 -3.838 5.122 -1.250
50 HD2 ARG 5 HD2 ARG 5 -1.873 4.956 -0.130
51 HD3 ARG 5 HD1 ARG 5 -1.521 3.341 -0.724
52 HE ARG 5 HE ARG 5 -1.409 4.789 -2.973
53 HH11 ARG 5 HH11 ARG 5 0.034 5.311 0.165
54 HH12 ARG 5 HH12 ARG 5 1.401 6.164 -0.468
55 HH21 ARG 5 HH21 ARG 5 0.391 5.910 -3.804
56 HH22 ARG 5 HH22 ARG 5 1.605 6.504 -2.719
57 H HIS 6 HN HIS 6 -3.253 0.627 -3.324
58 HA HIS 6 HA HIS 6 -4.882 1.895 -5.160
59 HB2 HIS 6 HB2 HIS 6 -4.449 -0.002 -6.650
60 HB3 HIS 6 HB1 HIS 6 -2.980 0.467 -5.782
61 HD1 HIS 6 HD1 HIS 6 -2.202 -1.155 -3.850
62 HD2 HIS 6 HD2 HIS 6 -5.300 -2.586 -6.221
63 HE1 HIS 6 HE1 HIS 6 -2.330 -3.621 -3.372
64 HE2 HIS 6 HE2 HIS 6 -4.155 -4.480 -4.882
Start of MODEL 16
1 H1 HIS 1 HT1 HIS 1 6.726 -3.311 4.985
2 H2 HIS 1 HT2 HIS 1 6.453 -1.762 5.673
3 H3 HIS 1 HT3 HIS 1 7.933 -2.099 4.871
4 HA HIS 1 HA HIS 1 6.712 -0.841 3.398
5 HB2 HIS 1 HB2 HIS 1 6.140 -3.699 2.598
6 HB3 HIS 1 HB1 HIS 1 6.529 -2.340 1.550
7 HD1 HIS 1 HD1 HIS 1 9.062 -1.356 3.100
8 HD2 HIS 1 HD2 HIS 1 8.292 -5.293 2.016
9 HE1 HIS 1 HE1 HIS 1 11.308 -2.484 3.026
10 HE2 HIS 1 HE2 HIS 1 10.807 -4.889 2.465
11 H ARG 2 HN ARG 2 4.630 -1.777 1.723
12 HA ARG 2 HA ARG 2 2.342 -1.981 3.463
13 HB2 ARG 2 HB2 ARG 2 1.861 0.158 1.570
14 HB3 ARG 2 HB1 ARG 2 1.627 0.121 3.326
15 HG2 ARG 2 HG2 ARG 2 3.686 0.979 3.771
16 HG3 ARG 2 HG1 ARG 2 4.377 0.229 2.352
17 HD2 ARG 2 HD2 ARG 2 4.299 2.206 1.329
18 HD3 ARG 2 HD1 ARG 2 2.541 2.083 1.359
19 HE ARG 2 HE ARG 2 2.493 3.657 3.020
20 HH11 ARG 2 HH11 ARG 2 5.750 2.439 2.715
21 HH12 ARG 2 HH12 ARG 2 6.422 3.608 3.800
22 HH21 ARG 2 HH21 ARG 2 3.376 5.196 4.447
23 HH22 ARG 2 HH22 ARG 2 5.075 5.173 4.785
24 H PHE 3 HN PHE 3 0.348 -2.471 2.382
25 HA PHE 3 HA PHE 3 0.770 -3.793 -0.173
26 HB2 PHE 3 HB2 PHE 3 -0.790 -4.419 2.047
27 HB3 PHE 3 HB1 PHE 3 -1.950 -3.854 0.846
28 HD1 PHE 3 HD1 PHE 3 -2.102 -6.526 1.869
29 HD2 PHE 3 HD2 PHE 3 0.213 -5.021 -1.364
30 HE1 PHE 3 HE1 PHE 3 -2.099 -8.762 0.836
31 HE2 PHE 3 HE2 PHE 3 0.222 -7.248 -2.403
32 HZ PHE 3 HZ PHE 3 -0.936 -9.123 -1.305
33 H LEU 4 HN LEU 4 0.870 -0.950 0.140
34 HA LEU 4 HA LEU 4 0.166 0.987 -0.722
35 HB2 LEU 4 HB2 LEU 4 -0.447 -1.043 -2.824
36 HB3 LEU 4 HB1 LEU 4 -1.009 0.600 -3.068
37 HG LEU 4 HG LEU 4 1.561 1.103 -2.441
38 HD11 LEU 4 HD11 LEU 4 2.692 -0.729 -4.023
39 HD12 LEU 4 HD12 LEU 4 1.425 -1.721 -3.301
40 HD13 LEU 4 HD13 LEU 4 2.597 -0.900 -2.270
41 HD21 LEU 4 HD21 LEU 4 1.768 1.764 -4.610
42 HD22 LEU 4 HD22 LEU 4 0.021 1.525 -4.558
43 HD23 LEU 4 HD23 LEU 4 1.061 0.280 -5.248
44 H ARG 5 HN ARG 5 -1.926 1.985 -2.000
45 HA ARG 5 HA ARG 5 -4.230 1.230 -0.337
46 HB2 ARG 5 HB2 ARG 5 -4.969 3.601 -0.607
47 HB3 ARG 5 HB1 ARG 5 -3.446 3.413 0.274
48 HG2 ARG 5 HG2 ARG 5 -3.305 3.836 -2.648
49 HG3 ARG 5 HG1 ARG 5 -3.768 5.204 -1.638
50 HD2 ARG 5 HD2 ARG 5 -1.801 5.196 -0.523
51 HD3 ARG 5 HD1 ARG 5 -1.453 3.512 -0.879
52 HE ARG 5 HE ARG 5 -1.336 4.637 -3.311
53 HH11 ARG 5 HH11 ARG 5 0.123 5.553 -0.274
54 HH12 ARG 5 HH12 ARG 5 1.504 6.287 -1.016
55 HH21 ARG 5 HH21 ARG 5 0.482 5.602 -4.286
56 HH22 ARG 5 HH22 ARG 5 1.708 6.315 -3.293
57 H HIS 6 HN HIS 6 -3.193 0.686 -3.296
58 HA HIS 6 HA HIS 6 -4.975 1.691 -5.133
59 HB2 HIS 6 HB2 HIS 6 -4.498 -0.294 -6.493
60 HB3 HIS 6 HB1 HIS 6 -3.024 0.327 -5.736
61 HD1 HIS 6 HD1 HIS 6 -4.685 -2.744 -6.374
62 HD2 HIS 6 HD2 HIS 6 -2.537 -1.216 -3.162
63 HE1 HIS 6 HE1 HIS 6 -3.975 -4.745 -5.027
64 HE2 HIS 6 HE2 HIS 6 -2.605 -3.801 -3.135
Start of MODEL 17
1 H1 HIS 1 HT1 HIS 1 6.491 -1.780 5.615
2 H2 HIS 1 HT2 HIS 1 7.988 -1.951 4.795
3 H3 HIS 1 HT3 HIS 1 6.885 -3.265 4.855
4 HA HIS 1 HA HIS 1 6.710 -0.756 3.352
5 HB2 HIS 1 HB2 HIS 1 7.481 -3.405 2.792
6 HB3 HIS 1 HB1 HIS 1 5.884 -3.225 2.074
7 HD1 HIS 1 HD1 HIS 1 8.321 -0.372 2.212
8 HD2 HIS 1 HD2 HIS 1 6.833 -3.114 -0.533
9 HE1 HIS 1 HE1 HIS 1 9.118 0.427 -0.035
10 HE2 HIS 1 HE2 HIS 1 8.281 -1.297 -1.670
11 H ARG 2 HN ARG 2 4.614 -1.730 1.709
12 HA ARG 2 HA ARG 2 2.376 -2.007 3.505
13 HB2 ARG 2 HB2 ARG 2 1.814 0.128 1.624
14 HB3 ARG 2 HB1 ARG 2 1.588 0.071 3.380
15 HG2 ARG 2 HG2 ARG 2 3.635 0.968 3.824
16 HG3 ARG 2 HG1 ARG 2 4.327 0.266 2.382
17 HD2 ARG 2 HD2 ARG 2 4.283 2.400 1.634
18 HD3 ARG 2 HD1 ARG 2 2.615 1.990 1.241
19 HE ARG 2 HE ARG 2 3.535 3.760 3.335
20 HH11 ARG 2 HH11 ARG 2 0.872 1.877 2.085
21 HH12 ARG 2 HH12 ARG 2 -0.332 2.799 2.919
22 HH21 ARG 2 HH21 ARG 2 1.950 4.970 4.432
23 HH22 ARG 2 HH22 ARG 2 0.279 4.553 4.251
24 H PHE 3 HN PHE 3 0.349 -2.493 2.451
25 HA PHE 3 HA PHE 3 0.741 -3.852 -0.088
26 HB2 PHE 3 HB2 PHE 3 -0.731 -4.526 2.118
27 HB3 PHE 3 HB1 PHE 3 -1.953 -3.819 1.064
28 HD1 PHE 3 HD1 PHE 3 -2.191 -6.543 1.901
29 HD2 PHE 3 HD2 PHE 3 -0.032 -4.932 -1.387
30 HE1 PHE 3 HE1 PHE 3 -2.400 -8.693 0.718
31 HE2 PHE 3 HE2 PHE 3 -0.235 -7.073 -2.578
32 HZ PHE 3 HZ PHE 3 -1.422 -8.958 -1.526
33 H LEU 4 HN LEU 4 0.846 -0.994 0.198
34 HA LEU 4 HA LEU 4 0.132 0.937 -0.674
35 HB2 LEU 4 HB2 LEU 4 -0.661 -1.029 -2.818
36 HB3 LEU 4 HB1 LEU 4 -0.810 0.705 -3.034
37 HG LEU 4 HG LEU 4 1.760 0.622 -2.310
38 HD11 LEU 4 HD11 LEU 4 1.592 -1.893 -3.910
39 HD12 LEU 4 HD12 LEU 4 1.441 -1.954 -2.154
40 HD13 LEU 4 HD13 LEU 4 2.901 -1.294 -2.891
41 HD21 LEU 4 HD21 LEU 4 1.462 1.682 -4.287
42 HD22 LEU 4 HD22 LEU 4 0.361 0.452 -4.907
43 HD23 LEU 4 HD23 LEU 4 2.101 0.167 -4.925
44 H ARG 5 HN ARG 5 -1.940 1.933 -1.961
45 HA ARG 5 HA ARG 5 -4.286 1.099 -0.396
46 HB2 ARG 5 HB2 ARG 5 -5.011 3.484 -0.511
47 HB3 ARG 5 HB1 ARG 5 -3.510 3.231 0.392
48 HG2 ARG 5 HG2 ARG 5 -3.303 3.864 -2.488
49 HG3 ARG 5 HG1 ARG 5 -3.780 5.156 -1.388
50 HD2 ARG 5 HD2 ARG 5 -1.837 5.054 -0.239
51 HD3 ARG 5 HD1 ARG 5 -1.490 3.398 -0.708
52 HE ARG 5 HE ARG 5 -1.316 4.695 -3.051
53 HH11 ARG 5 HH11 ARG 5 0.088 5.369 0.075
54 HH12 ARG 5 HH12 ARG 5 1.487 6.148 -0.583
55 HH21 ARG 5 HH21 ARG 5 0.526 5.719 -3.915
56 HH22 ARG 5 HH22 ARG 5 1.736 6.347 -2.847
57 H HIS 6 HN HIS 6 -3.218 0.609 -3.292
58 HA HIS 6 HA HIS 6 -4.808 1.781 -5.190
59 HB2 HIS 6 HB2 HIS 6 -4.406 -0.147 -6.586
60 HB3 HIS 6 HB1 HIS 6 -2.951 0.175 -5.632
61 HD1 HIS 6 HD1 HIS 6 -3.725 -1.276 -3.025
62 HD2 HIS 6 HD2 HIS 6 -4.284 -2.854 -6.829
63 HE1 HIS 6 HE1 HIS 6 -3.820 -3.768 -2.711
64 HE2 HIS 6 HE2 HIS 6 -4.226 -4.699 -5.017
Start of MODEL 18
1 H1 HIS 1 HT1 HIS 1 8.016 -2.144 4.694
2 H2 HIS 1 HT2 HIS 1 6.584 -2.966 5.162
3 H3 HIS 1 HT3 HIS 1 6.783 -1.303 5.537
4 HA HIS 1 HA HIS 1 6.716 -0.716 3.266
5 HB2 HIS 1 HB2 HIS 1 7.397 -3.469 2.967
6 HB3 HIS 1 HB1 HIS 1 5.876 -3.207 2.121
7 HD1 HIS 1 HD1 HIS 1 6.742 -0.176 1.335
8 HD2 HIS 1 HD2 HIS 1 8.807 -3.697 0.558
9 HE1 HIS 1 HE1 HIS 1 8.222 0.333 -0.633
10 HE2 HIS 1 HE2 HIS 1 9.525 -1.786 -1.030
11 H ARG 2 HN ARG 2 4.623 -1.761 1.708
12 HA ARG 2 HA ARG 2 2.383 -1.936 3.515
13 HB2 ARG 2 HB2 ARG 2 1.827 0.100 1.525
14 HB3 ARG 2 HB1 ARG 2 1.603 0.135 3.283
15 HG2 ARG 2 HG2 ARG 2 3.656 1.041 3.678
16 HG3 ARG 2 HG1 ARG 2 4.341 0.268 2.269
17 HD2 ARG 2 HD2 ARG 2 4.324 2.442 1.543
18 HD3 ARG 2 HD1 ARG 2 2.746 1.904 0.970
19 HE ARG 2 HE ARG 2 2.202 2.878 3.430
20 HH11 ARG 2 HH11 ARG 2 3.893 4.190 0.674
21 HH12 ARG 2 HH12 ARG 2 3.463 5.829 1.033
22 HH21 ARG 2 HH21 ARG 2 1.635 5.032 3.904
23 HH22 ARG 2 HH22 ARG 2 2.182 6.307 2.867
24 H PHE 3 HN PHE 3 0.361 -2.483 2.498
25 HA PHE 3 HA PHE 3 0.744 -3.962 0.024
26 HB2 PHE 3 HB2 PHE 3 -0.786 -4.435 2.301
27 HB3 PHE 3 HB1 PHE 3 -1.962 -3.941 1.085
28 HD1 PHE 3 HD1 PHE 3 -2.092 -6.543 2.292
29 HD2 PHE 3 HD2 PHE 3 0.138 -5.257 -1.090
30 HE1 PHE 3 HE1 PHE 3 -2.119 -8.841 1.407
31 HE2 PHE 3 HE2 PHE 3 0.117 -7.547 -1.984
32 HZ PHE 3 HZ PHE 3 -1.014 -9.344 -0.736
33 H LEU 4 HN LEU 4 0.855 -1.103 0.155
34 HA LEU 4 HA LEU 4 0.151 0.777 -0.823
35 HB2 LEU 4 HB2 LEU 4 -0.722 -1.316 -2.805
36 HB3 LEU 4 HB1 LEU 4 -0.933 0.395 -3.122
37 HG LEU 4 HG LEU 4 1.674 0.418 -2.520
38 HD11 LEU 4 HD11 LEU 4 1.425 -2.211 -3.934
39 HD12 LEU 4 HD12 LEU 4 1.492 -2.120 -2.174
40 HD13 LEU 4 HD13 LEU 4 2.832 -1.503 -3.141
41 HD21 LEU 4 HD21 LEU 4 1.966 0.921 -4.702
42 HD22 LEU 4 HD22 LEU 4 0.203 0.878 -4.720
43 HD23 LEU 4 HD23 LEU 4 1.126 -0.525 -5.261
44 H ARG 5 HN ARG 5 -1.917 1.797 -2.013
45 HA ARG 5 HA ARG 5 -4.273 0.995 -0.446
46 HB2 ARG 5 HB2 ARG 5 -4.888 3.403 -0.350
47 HB3 ARG 5 HB1 ARG 5 -3.380 3.026 0.495
48 HG2 ARG 5 HG2 ARG 5 -3.222 3.883 -2.333
49 HG3 ARG 5 HG1 ARG 5 -3.603 5.095 -1.112
50 HD2 ARG 5 HD2 ARG 5 -1.635 4.797 -0.036
51 HD3 ARG 5 HD1 ARG 5 -1.377 3.183 -0.676
52 HE ARG 5 HE ARG 5 -1.217 4.693 -2.886
53 HH11 ARG 5 HH11 ARG 5 0.306 5.011 0.240
54 HH12 ARG 5 HH12 ARG 5 1.718 5.791 -0.388
55 HH21 ARG 5 HH21 ARG 5 0.641 5.719 -3.712
56 HH22 ARG 5 HH22 ARG 5 1.908 6.193 -2.631
57 H HIS 6 HN HIS 6 -3.311 0.530 -3.315
58 HA HIS 6 HA HIS 6 -4.768 1.959 -5.164
59 HB2 HIS 6 HB2 HIS 6 -4.610 -0.018 -6.617
60 HB3 HIS 6 HB1 HIS 6 -3.083 0.286 -5.777
61 HD1 HIS 6 HD1 HIS 6 -5.717 -2.248 -6.241
62 HD2 HIS 6 HD2 HIS 6 -2.522 -1.583 -3.669
63 HE1 HIS 6 HE1 HIS 6 -5.323 -4.442 -5.077
64 HE2 HIS 6 HE2 HIS 6 -3.440 -3.993 -3.465
Start of MODEL 19
1 H1 HIS 1 HT1 HIS 1 6.629 -1.571 5.579
2 H2 HIS 1 HT2 HIS 1 8.029 -1.971 4.670
3 H3 HIS 1 HT3 HIS 1 6.786 -3.134 4.892
4 HA HIS 1 HA HIS 1 6.646 -0.627 3.356
5 HB2 HIS 1 HB2 HIS 1 6.325 -3.509 2.484
6 HB3 HIS 1 HB1 HIS 1 6.446 -2.089 1.450
7 HD1 HIS 1 HD1 HIS 1 8.889 -0.749 1.900
8 HD2 HIS 1 HD2 HIS 1 8.668 -4.833 2.631
9 HE1 HIS 1 HE1 HIS 1 11.266 -1.569 1.856
10 HE2 HIS 1 HE2 HIS 1 11.114 -4.021 2.415
11 H ARG 2 HN ARG 2 4.576 -1.646 1.707
12 HA ARG 2 HA ARG 2 2.375 -2.052 3.533
13 HB2 ARG 2 HB2 ARG 2 1.733 0.079 1.657
14 HB3 ARG 2 HB1 ARG 2 1.476 -0.015 3.408
15 HG2 ARG 2 HG2 ARG 2 3.495 0.935 3.906
16 HG3 ARG 2 HG1 ARG 2 4.220 0.316 2.443
17 HD2 ARG 2 HD2 ARG 2 4.026 2.376 1.599
18 HD3 ARG 2 HD1 ARG 2 2.295 2.057 1.500
19 HE ARG 2 HE ARG 2 2.785 2.945 4.072
20 HH11 ARG 2 HH11 ARG 2 3.112 4.194 0.830
21 HH12 ARG 2 HH12 ARG 2 2.869 5.841 1.306
22 HH21 ARG 2 HH21 ARG 2 2.465 5.110 4.700
23 HH22 ARG 2 HH22 ARG 2 2.502 6.361 3.502
24 H PHE 3 HN PHE 3 0.324 -2.529 2.471
25 HA PHE 3 HA PHE 3 0.735 -3.924 -0.046
26 HB2 PHE 3 HB2 PHE 3 -0.784 -4.525 2.175
27 HB3 PHE 3 HB1 PHE 3 -1.976 -3.897 1.040
28 HD1 PHE 3 HD1 PHE 3 -2.186 -6.579 2.015
29 HD2 PHE 3 HD2 PHE 3 0.049 -5.093 -1.282
30 HE1 PHE 3 HE1 PHE 3 -2.312 -8.792 0.940
31 HE2 PHE 3 HE2 PHE 3 -0.070 -7.298 -2.364
32 HZ PHE 3 HZ PHE 3 -1.253 -9.151 -1.254
33 H LEU 4 HN LEU 4 0.852 -1.071 0.184
34 HA LEU 4 HA LEU 4 0.160 0.844 -0.733
35 HB2 LEU 4 HB2 LEU 4 -0.803 -1.098 -2.837
36 HB3 LEU 4 HB1 LEU 4 -0.733 0.639 -3.065
37 HG LEU 4 HG LEU 4 1.798 0.315 -2.418
38 HD11 LEU 4 HD11 LEU 4 1.151 -2.226 -2.073
39 HD12 LEU 4 HD12 LEU 4 2.726 -1.745 -2.705
40 HD13 LEU 4 HD13 LEU 4 1.460 -2.286 -3.808
41 HD21 LEU 4 HD21 LEU 4 1.159 -0.682 -5.140
42 HD22 LEU 4 HD22 LEU 4 2.273 0.587 -4.629
43 HD23 LEU 4 HD23 LEU 4 0.538 0.902 -4.674
44 H ARG 5 HN ARG 5 -1.889 1.872 -1.977
45 HA ARG 5 HA ARG 5 -4.260 1.076 -0.428
46 HB2 ARG 5 HB2 ARG 5 -4.901 3.484 -0.442
47 HB3 ARG 5 HB1 ARG 5 -3.401 3.155 0.437
48 HG2 ARG 5 HG2 ARG 5 -3.209 3.888 -2.422
49 HG3 ARG 5 HG1 ARG 5 -3.622 5.151 -1.264
50 HD2 ARG 5 HD2 ARG 5 -1.666 4.935 -0.155
51 HD3 ARG 5 HD1 ARG 5 -1.388 3.287 -0.691
52 HE ARG 5 HE ARG 5 -1.202 4.660 -2.986
53 HH11 ARG 5 HH11 ARG 5 0.272 5.183 0.138
54 HH12 ARG 5 HH12 ARG 5 1.690 5.929 -0.517
55 HH21 ARG 5 HH21 ARG 5 0.666 5.641 -3.846
56 HH22 ARG 5 HH22 ARG 5 1.914 6.190 -2.777
57 H HIS 6 HN HIS 6 -3.292 0.465 -3.247
58 HA HIS 6 HA HIS 6 -4.698 1.799 -5.196
59 HB2 HIS 6 HB2 HIS 6 -4.553 -0.244 -6.533
60 HB3 HIS 6 HB1 HIS 6 -3.043 0.029 -5.652
61 HD1 HIS 6 HD1 HIS 6 -4.790 -2.705 -6.666
62 HD2 HIS 6 HD2 HIS 6 -3.639 -1.459 -2.872
63 HE1 HIS 6 HE1 HIS 6 -4.793 -4.781 -5.247
64 HE2 HIS 6 HE2 HIS 6 -4.010 -4.016 -2.977
Start of MODEL 20
1 H1 HIS 1 HT1 HIS 1 6.542 -1.532 5.600
2 H2 HIS 1 HT2 HIS 1 8.031 -1.840 4.803
3 H3 HIS 1 HT3 HIS 1 6.888 -3.104 5.011
4 HA HIS 1 HA HIS 1 6.785 -0.776 3.234
5 HB2 HIS 1 HB2 HIS 1 7.441 -3.514 2.987
6 HB3 HIS 1 HB1 HIS 1 5.870 -3.321 2.217
7 HD1 HIS 1 HD1 HIS 1 6.687 -0.288 1.294
8 HD2 HIS 1 HD2 HIS 1 8.655 -3.852 0.468
9 HE1 HIS 1 HE1 HIS 1 8.021 0.149 -0.793
10 HE2 HIS 1 HE2 HIS 1 9.274 -1.995 -1.222
11 H ARG 2 HN ARG 2 4.653 -1.843 1.710
12 HA ARG 2 HA ARG 2 2.411 -1.891 3.515
13 HB2 ARG 2 HB2 ARG 2 1.860 0.105 1.504
14 HB3 ARG 2 HB1 ARG 2 1.728 0.208 3.268
15 HG2 ARG 2 HG2 ARG 2 3.793 1.111 3.518
16 HG3 ARG 2 HG1 ARG 2 4.422 0.205 2.161
17 HD2 ARG 2 HD2 ARG 2 2.434 2.174 1.363
18 HD3 ARG 2 HD1 ARG 2 3.835 2.895 2.156
19 HE ARG 2 HE ARG 2 4.740 1.064 0.242
20 HH11 ARG 2 HH11 ARG 2 3.098 4.140 0.405
21 HH12 ARG 2 HH12 ARG 2 3.692 4.679 -1.129
22 HH21 ARG 2 HH21 ARG 2 5.522 1.775 -1.776
23 HH22 ARG 2 HH22 ARG 2 5.067 3.339 -2.366
24 H PHE 3 HN PHE 3 0.389 -2.450 2.526
25 HA PHE 3 HA PHE 3 0.737 -3.953 0.061
26 HB2 PHE 3 HB2 PHE 3 -0.753 -4.416 2.362
27 HB3 PHE 3 HB1 PHE 3 -1.952 -3.923 1.167
28 HD1 PHE 3 HD1 PHE 3 -2.053 -6.523 2.385
29 HD2 PHE 3 HD2 PHE 3 0.099 -5.242 -1.049
30 HE1 PHE 3 HE1 PHE 3 -2.098 -8.823 1.506
31 HE2 PHE 3 HE2 PHE 3 0.060 -7.534 -1.938
32 HZ PHE 3 HZ PHE 3 -1.040 -9.329 -0.661
33 H LEU 4 HN LEU 4 0.843 -1.090 0.182
34 HA LEU 4 HA LEU 4 0.117 0.787 -0.788
35 HB2 LEU 4 HB2 LEU 4 -0.478 -1.381 -2.740
36 HB3 LEU 4 HB1 LEU 4 -1.126 0.212 -3.079
37 HG LEU 4 HG LEU 4 1.438 0.865 -2.539
38 HD11 LEU 4 HD11 LEU 4 1.463 -1.939 -3.623
39 HD12 LEU 4 HD12 LEU 4 2.283 -1.313 -2.193
40 HD13 LEU 4 HD13 LEU 4 2.820 -0.827 -3.801
41 HD21 LEU 4 HD21 LEU 4 1.658 0.420 -5.172
42 HD22 LEU 4 HD22 LEU 4 0.717 1.748 -4.493
43 HD23 LEU 4 HD23 LEU 4 -0.090 0.262 -4.995
44 H ARG 5 HN ARG 5 -1.974 1.755 -2.026
45 HA ARG 5 HA ARG 5 -4.330 0.921 -0.479
46 HB2 ARG 5 HB2 ARG 5 -4.966 3.316 -0.317
47 HB3 ARG 5 HB1 ARG 5 -3.457 2.934 0.525
48 HG2 ARG 5 HG2 ARG 5 -3.293 3.867 -2.278
49 HG3 ARG 5 HG1 ARG 5 -3.695 5.043 -1.028
50 HD2 ARG 5 HD2 ARG 5 -1.731 4.723 0.061
51 HD3 ARG 5 HD1 ARG 5 -1.447 3.141 -0.646
52 HE ARG 5 HE ARG 5 -1.291 4.740 -2.789
53 HH11 ARG 5 HH11 ARG 5 0.199 4.974 0.362
54 HH12 ARG 5 HH12 ARG 5 1.600 5.805 -0.226
55 HH21 ARG 5 HH21 ARG 5 0.548 5.838 -3.559
56 HH22 ARG 5 HH22 ARG 5 1.797 6.298 -2.451
57 H HIS 6 HN HIS 6 -3.308 0.593 -3.368
58 HA HIS 6 HA HIS 6 -4.809 2.057 -5.161
59 HB2 HIS 6 HB2 HIS 6 -4.540 0.182 -6.716
60 HB3 HIS 6 HB1 HIS 6 -3.040 0.483 -5.827
61 HD1 HIS 6 HD1 HIS 6 -4.203 -2.274 -7.174
62 HD2 HIS 6 HD2 HIS 6 -3.841 -1.319 -3.147
63 HE1 HIS 6 HE1 HIS 6 -4.106 -4.478 -5.967
64 HE2 HIS 6 HE2 HIS 6 -3.800 -3.875 -3.540