Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
628636 | 6cxr RC | 30449 | 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 7.375 1.107 -4.657
2 H2 HIS 1 HT2 HIS 1 7.458 2.759 -4.201
3 H3 HIS 1 HT3 HIS 1 6.977 2.329 -5.791
4 HA HIS 1 HA HIS 1 5.191 3.014 -4.225
5 HB2 HIS 1 HB2 HIS 1 5.325 0.524 -5.877
6 HB3 HIS 1 HB1 HIS 1 3.853 0.856 -4.971
7 HD1 HIS 1 HD1 HIS 1 3.868 3.973 -5.420
8 HD2 HIS 1 HD2 HIS 1 4.339 1.096 -8.380
9 HE1 HIS 1 HE1 HIS 1 3.179 5.094 -7.562
10 HE2 HIS 1 HE2 HIS 1 3.556 3.361 -9.352
11 H ARG 2 HN ARG 2 3.755 2.293 -2.581
12 HA ARG 2 HA ARG 2 4.160 -0.096 -1.112
13 HB2 ARG 2 HB2 ARG 2 6.186 1.170 -0.412
14 HB3 ARG 2 HB1 ARG 2 5.140 2.430 0.228
15 HG2 ARG 2 HG2 ARG 2 4.490 1.180 2.022
16 HG3 ARG 2 HG1 ARG 2 4.724 -0.358 1.172
17 HD2 ARG 2 HD2 ARG 2 6.432 -0.224 2.809
18 HD3 ARG 2 HD1 ARG 2 7.199 0.111 1.257
19 HE ARG 2 HE ARG 2 7.669 2.233 1.980
20 HH11 ARG 2 HH11 ARG 2 5.318 0.798 4.123
21 HH12 ARG 2 HH12 ARG 2 5.406 2.081 5.282
22 HH21 ARG 2 HH21 ARG 2 7.786 3.922 3.504
23 HH22 ARG 2 HH22 ARG 2 6.806 3.855 4.931
24 H PHE 3 HN PHE 3 1.949 1.200 -2.242
25 HA PHE 3 HA PHE 3 0.478 2.527 -0.169
26 HB2 PHE 3 HB2 PHE 3 -1.372 2.351 -1.926
27 HB3 PHE 3 HB1 PHE 3 0.039 3.330 -2.328
28 HD1 PHE 3 HD1 PHE 3 -1.784 0.230 -3.041
29 HD2 PHE 3 HD2 PHE 3 1.558 2.659 -4.061
30 HE1 PHE 3 HE1 PHE 3 -1.483 -1.061 -5.112
31 HE2 PHE 3 HE2 PHE 3 1.865 1.372 -6.135
32 HZ PHE 3 HZ PHE 3 0.343 -0.490 -6.663
33 H LEU 4 HN LEU 4 0.268 1.016 1.490
34 HA LEU 4 HA LEU 4 -0.714 -1.613 1.065
35 HB2 LEU 4 HB2 LEU 4 -0.719 -0.055 3.633
36 HB3 LEU 4 HB1 LEU 4 -0.845 -1.793 3.458
37 HG LEU 4 HG LEU 4 1.512 -1.419 2.231
38 HD11 LEU 4 HD11 LEU 4 2.147 0.390 4.387
39 HD12 LEU 4 HD12 LEU 4 0.998 1.102 3.255
40 HD13 LEU 4 HD13 LEU 4 2.544 0.488 2.672
41 HD21 LEU 4 HD21 LEU 4 1.227 -2.994 3.992
42 HD22 LEU 4 HD22 LEU 4 0.970 -1.715 5.178
43 HD23 LEU 4 HD23 LEU 4 2.562 -1.937 4.452
44 H ARG 5 HN ARG 5 -2.764 -2.117 0.548
45 HA ARG 5 HA ARG 5 -4.899 -0.284 0.821
46 HB2 ARG 5 HB2 ARG 5 -4.564 -3.099 -0.006
47 HB3 ARG 5 HB1 ARG 5 -6.171 -2.606 0.504
48 HG2 ARG 5 HG2 ARG 5 -6.201 -2.209 -1.751
49 HG3 ARG 5 HG1 ARG 5 -5.793 -0.642 -1.085
50 HD2 ARG 5 HD2 ARG 5 -3.388 -1.182 -1.437
51 HD3 ARG 5 HD1 ARG 5 -3.905 -2.638 -2.294
52 HE ARG 5 HE ARG 5 -4.520 -1.347 -4.089
53 HH11 ARG 5 HH11 ARG 5 -3.852 0.721 -1.358
54 HH12 ARG 5 HH12 ARG 5 -3.895 2.178 -2.293
55 HH21 ARG 5 HH21 ARG 5 -4.578 0.569 -5.319
56 HH22 ARG 5 HH22 ARG 5 -4.308 2.093 -4.540
57 H HIS 6 HN HIS 6 -5.016 0.376 2.937
58 HA HIS 6 HA HIS 6 -6.469 -1.212 4.767
59 HB2 HIS 6 HB2 HIS 6 -4.406 -2.437 5.023
60 HB3 HIS 6 HB1 HIS 6 -3.475 -0.944 5.220
61 HD1 HIS 6 HD1 HIS 6 -3.898 -3.499 7.231
62 HD2 HIS 6 HD2 HIS 6 -5.427 0.343 7.631
63 HE1 HIS 6 HE1 HIS 6 -4.356 -3.208 9.685
64 HE2 HIS 6 HE2 HIS 6 -5.355 -0.906 9.891
Start of MODEL 2
1 H1 HIS 1 HT1 HIS 1 7.111 1.059 -4.837
2 H2 HIS 1 HT2 HIS 1 7.308 2.514 -3.948
3 H3 HIS 1 HT3 HIS 1 6.918 2.572 -5.618
4 HA HIS 1 HA HIS 1 5.058 3.040 -4.128
5 HB2 HIS 1 HB2 HIS 1 5.196 0.935 -6.220
6 HB3 HIS 1 HB1 HIS 1 3.698 1.033 -5.300
7 HD1 HIS 1 HD1 HIS 1 3.073 3.895 -5.091
8 HD2 HIS 1 HD2 HIS 1 4.839 2.316 -8.504
9 HE1 HIS 1 HE1 HIS 1 2.555 5.527 -6.932
10 HE2 HIS 1 HE2 HIS 1 3.707 4.594 -8.969
11 H ARG 2 HN ARG 2 4.297 2.626 -2.167
12 HA ARG 2 HA ARG 2 4.128 -0.147 -1.243
13 HB2 ARG 2 HB2 ARG 2 6.222 0.783 -0.333
14 HB3 ARG 2 HB1 ARG 2 5.315 2.104 0.392
15 HG2 ARG 2 HG2 ARG 2 4.409 0.775 2.026
16 HG3 ARG 2 HG1 ARG 2 4.571 -0.704 1.062
17 HD2 ARG 2 HD2 ARG 2 7.144 0.511 1.612
18 HD3 ARG 2 HD1 ARG 2 6.260 0.167 3.097
19 HE ARG 2 HE ARG 2 7.395 -1.740 1.272
20 HH11 ARG 2 HH11 ARG 2 4.971 -1.225 3.729
21 HH12 ARG 2 HH12 ARG 2 4.866 -2.900 4.154
22 HH21 ARG 2 HH21 ARG 2 7.259 -3.944 1.829
23 HH22 ARG 2 HH22 ARG 2 6.165 -4.444 3.076
24 H PHE 3 HN PHE 3 1.984 1.186 -2.191
25 HA PHE 3 HA PHE 3 0.586 2.540 -0.085
26 HB2 PHE 3 HB2 PHE 3 -1.298 2.429 -1.808
27 HB3 PHE 3 HB1 PHE 3 0.133 3.366 -2.235
28 HD1 PHE 3 HD1 PHE 3 1.608 2.642 -3.991
29 HD2 PHE 3 HD2 PHE 3 -1.808 0.337 -2.928
30 HE1 PHE 3 HE1 PHE 3 1.831 1.354 -6.075
31 HE2 PHE 3 HE2 PHE 3 -1.588 -0.957 -5.007
32 HZ PHE 3 HZ PHE 3 0.234 -0.450 -6.584
33 H LEU 4 HN LEU 4 0.373 1.028 1.567
34 HA LEU 4 HA LEU 4 -0.625 -1.588 1.194
35 HB2 LEU 4 HB2 LEU 4 -0.675 0.086 3.693
36 HB3 LEU 4 HB1 LEU 4 -0.872 -1.653 3.610
37 HG LEU 4 HG LEU 4 1.526 -1.429 2.414
38 HD11 LEU 4 HD11 LEU 4 2.247 0.416 4.486
39 HD12 LEU 4 HD12 LEU 4 1.078 1.150 3.388
40 HD13 LEU 4 HD13 LEU 4 2.580 0.480 2.756
41 HD21 LEU 4 HD21 LEU 4 1.476 -2.933 4.129
42 HD22 LEU 4 HD22 LEU 4 0.677 -1.815 5.234
43 HD23 LEU 4 HD23 LEU 4 2.402 -1.648 4.905
44 H ARG 5 HN ARG 5 -2.648 -2.059 0.534
45 HA ARG 5 HA ARG 5 -4.806 -0.247 0.758
46 HB2 ARG 5 HB2 ARG 5 -4.412 -3.028 -0.122
47 HB3 ARG 5 HB1 ARG 5 -6.039 -2.597 0.385
48 HG2 ARG 5 HG2 ARG 5 -6.015 -2.161 -1.880
49 HG3 ARG 5 HG1 ARG 5 -5.753 -0.596 -1.144
50 HD2 ARG 5 HD2 ARG 5 -3.235 -1.203 -1.377
51 HD3 ARG 5 HD1 ARG 5 -3.821 -2.333 -2.601
52 HE ARG 5 HE ARG 5 -3.759 0.554 -2.774
53 HH11 ARG 5 HH11 ARG 5 -5.064 -2.408 -4.085
54 HH12 ARG 5 HH12 ARG 5 -5.441 -1.707 -5.622
55 HH21 ARG 5 HH21 ARG 5 -4.258 1.475 -4.795
56 HH22 ARG 5 HH22 ARG 5 -4.984 0.496 -6.025
57 H HIS 6 HN HIS 6 -5.008 0.385 2.878
58 HA HIS 6 HA HIS 6 -6.524 -1.235 4.627
59 HB2 HIS 6 HB2 HIS 6 -4.460 -2.450 4.946
60 HB3 HIS 6 HB1 HIS 6 -3.555 -0.952 5.217
61 HD1 HIS 6 HD1 HIS 6 -4.067 -3.559 7.151
62 HD2 HIS 6 HD2 HIS 6 -5.613 0.276 7.558
63 HE1 HIS 6 HE1 HIS 6 -4.641 -3.319 9.586
64 HE2 HIS 6 HE2 HIS 6 -5.487 -0.959 9.824
Start of MODEL 3
1 H1 HIS 1 HT1 HIS 1 6.880 2.244 -5.855
2 H2 HIS 1 HT2 HIS 1 5.939 0.814 -5.728
3 H3 HIS 1 HT3 HIS 1 7.282 1.055 -4.687
4 HA HIS 1 HA HIS 1 6.096 3.102 -3.909
5 HB2 HIS 1 HB2 HIS 1 4.191 1.894 -5.790
6 HB3 HIS 1 HB1 HIS 1 3.485 2.291 -4.227
7 HD1 HIS 1 HD1 HIS 1 4.435 4.922 -3.481
8 HD2 HIS 1 HD2 HIS 1 3.826 3.958 -7.477
9 HE1 HIS 1 HE1 HIS 1 4.163 7.121 -4.669
10 HE2 HIS 1 HE2 HIS 1 3.887 6.516 -7.099
11 H ARG 2 HN ARG 2 3.995 2.555 -2.320
12 HA ARG 2 HA ARG 2 4.117 -0.084 -1.200
13 HB2 ARG 2 HB2 ARG 2 6.206 0.922 -0.324
14 HB3 ARG 2 HB1 ARG 2 5.255 2.202 0.418
15 HG2 ARG 2 HG2 ARG 2 4.445 0.845 2.064
16 HG3 ARG 2 HG1 ARG 2 4.581 -0.619 1.074
17 HD2 ARG 2 HD2 ARG 2 6.258 -0.830 2.705
18 HD3 ARG 2 HD1 ARG 2 7.102 -0.302 1.250
19 HE ARG 2 HE ARG 2 7.637 1.662 2.306
20 HH11 ARG 2 HH11 ARG 2 5.172 0.012 4.145
21 HH12 ARG 2 HH12 ARG 2 5.286 1.086 5.498
22 HH21 ARG 2 HH21 ARG 2 7.788 3.076 4.085
23 HH22 ARG 2 HH22 ARG 2 6.770 2.826 5.464
24 H PHE 3 HN PHE 3 1.960 1.252 -2.174
25 HA PHE 3 HA PHE 3 0.557 2.593 -0.063
26 HB2 PHE 3 HB2 PHE 3 -1.329 2.474 -1.789
27 HB3 PHE 3 HB1 PHE 3 0.095 3.428 -2.205
28 HD1 PHE 3 HD1 PHE 3 1.567 2.748 -3.972
29 HD2 PHE 3 HD2 PHE 3 -1.801 0.370 -2.917
30 HE1 PHE 3 HE1 PHE 3 1.810 1.480 -6.065
31 HE2 PHE 3 HE2 PHE 3 -1.560 -0.905 -5.006
32 HZ PHE 3 HZ PHE 3 0.247 -0.351 -6.584
33 H LEU 4 HN LEU 4 0.353 1.074 1.583
34 HA LEU 4 HA LEU 4 -0.622 -1.547 1.210
35 HB2 LEU 4 HB2 LEU 4 -0.690 0.142 3.699
36 HB3 LEU 4 HB1 LEU 4 -0.894 -1.597 3.630
37 HG LEU 4 HG LEU 4 1.510 -1.385 2.437
38 HD11 LEU 4 HD11 LEU 4 2.232 0.463 4.504
39 HD12 LEU 4 HD12 LEU 4 1.068 1.198 3.402
40 HD13 LEU 4 HD13 LEU 4 2.570 0.521 2.775
41 HD21 LEU 4 HD21 LEU 4 0.603 -1.837 5.208
42 HD22 LEU 4 HD22 LEU 4 2.328 -1.538 4.993
43 HD23 LEU 4 HD23 LEU 4 1.550 -2.872 4.140
44 H ARG 5 HN ARG 5 -2.636 -2.034 0.529
45 HA ARG 5 HA ARG 5 -4.816 -0.246 0.766
46 HB2 ARG 5 HB2 ARG 5 -4.383 -3.004 -0.168
47 HB3 ARG 5 HB1 ARG 5 -6.018 -2.605 0.340
48 HG2 ARG 5 HG2 ARG 5 -5.993 -2.120 -1.914
49 HG3 ARG 5 HG1 ARG 5 -5.745 -0.567 -1.148
50 HD2 ARG 5 HD2 ARG 5 -3.220 -1.165 -1.385
51 HD3 ARG 5 HD1 ARG 5 -3.804 -2.257 -2.644
52 HE ARG 5 HE ARG 5 -3.740 0.634 -2.728
53 HH11 ARG 5 HH11 ARG 5 -5.055 -2.284 -4.126
54 HH12 ARG 5 HH12 ARG 5 -5.433 -1.535 -5.640
55 HH21 ARG 5 HH21 ARG 5 -4.239 1.618 -4.719
56 HH22 ARG 5 HH22 ARG 5 -4.970 0.678 -5.978
57 H HIS 6 HN HIS 6 -5.040 0.340 2.897
58 HA HIS 6 HA HIS 6 -6.547 -1.331 4.602
59 HB2 HIS 6 HB2 HIS 6 -4.470 -2.531 4.908
60 HB3 HIS 6 HB1 HIS 6 -3.586 -1.030 5.222
61 HD1 HIS 6 HD1 HIS 6 -4.092 -3.689 7.090
62 HD2 HIS 6 HD2 HIS 6 -5.672 0.123 7.572
63 HE1 HIS 6 HE1 HIS 6 -4.689 -3.510 9.525
64 HE2 HIS 6 HE2 HIS 6 -5.718 -1.225 9.775
Start of MODEL 4
1 H1 HIS 1 HT1 HIS 1 6.830 2.372 -5.862
2 H2 HIS 1 HT2 HIS 1 6.672 0.762 -5.288
3 H3 HIS 1 HT3 HIS 1 7.563 1.916 -4.381
4 HA HIS 1 HA HIS 1 5.613 3.171 -3.969
5 HB2 HIS 1 HB2 HIS 1 4.544 1.254 -5.976
6 HB3 HIS 1 HB1 HIS 1 3.453 1.749 -4.686
7 HD1 HIS 1 HD1 HIS 1 4.135 4.701 -4.431
8 HD2 HIS 1 HD2 HIS 1 3.717 2.754 -8.078
9 HE1 HIS 1 HE1 HIS 1 3.594 6.504 -6.098
10 HE2 HIS 1 HE2 HIS 1 3.436 5.314 -8.313
11 H ARG 2 HN ARG 2 3.995 2.563 -2.312
12 HA ARG 2 HA ARG 2 4.124 -0.097 -1.210
13 HB2 ARG 2 HB2 ARG 2 6.202 0.927 -0.346
14 HB3 ARG 2 HB1 ARG 2 5.251 2.219 0.374
15 HG2 ARG 2 HG2 ARG 2 4.402 0.866 2.026
16 HG3 ARG 2 HG1 ARG 2 4.644 -0.615 1.082
17 HD2 ARG 2 HD2 ARG 2 6.767 -0.864 1.790
18 HD3 ARG 2 HD1 ARG 2 7.098 0.867 1.733
19 HE ARG 2 HE ARG 2 5.363 0.087 3.889
20 HH11 ARG 2 HH11 ARG 2 8.682 0.478 2.883
21 HH12 ARG 2 HH12 ARG 2 9.280 0.662 4.497
22 HH21 ARG 2 HH21 ARG 2 6.148 0.330 6.013
23 HH22 ARG 2 HH22 ARG 2 7.842 0.577 6.274
24 H PHE 3 HN PHE 3 1.951 1.239 -2.183
25 HA PHE 3 HA PHE 3 0.539 2.546 -0.056
26 HB2 PHE 3 HB2 PHE 3 -1.343 2.449 -1.779
27 HB3 PHE 3 HB1 PHE 3 0.082 3.402 -2.195
28 HD1 PHE 3 HD1 PHE 3 1.560 2.710 -3.962
29 HD2 PHE 3 HD2 PHE 3 -1.844 0.374 -2.930
30 HE1 PHE 3 HE1 PHE 3 1.786 1.456 -6.067
31 HE2 PHE 3 HE2 PHE 3 -1.621 -0.887 -5.030
32 HZ PHE 3 HZ PHE 3 0.196 -0.346 -6.602
33 H LEU 4 HN LEU 4 0.335 1.007 1.571
34 HA LEU 4 HA LEU 4 -0.653 -1.608 1.147
35 HB2 LEU 4 HB2 LEU 4 -0.689 -0.005 3.692
36 HB3 LEU 4 HB1 LEU 4 -0.861 -1.743 3.556
37 HG LEU 4 HG LEU 4 1.522 -1.452 2.349
38 HD11 LEU 4 HD11 LEU 4 2.567 0.453 2.745
39 HD12 LEU 4 HD12 LEU 4 2.219 0.354 4.471
40 HD13 LEU 4 HD13 LEU 4 1.052 1.095 3.376
41 HD21 LEU 4 HD21 LEU 4 2.328 -2.583 4.131
42 HD22 LEU 4 HD22 LEU 4 0.625 -2.644 4.584
43 HD23 LEU 4 HD23 LEU 4 1.683 -1.426 5.295
44 H ARG 5 HN ARG 5 -2.685 -2.068 0.505
45 HA ARG 5 HA ARG 5 -4.838 -0.262 0.766
46 HB2 ARG 5 HB2 ARG 5 -4.463 -3.058 -0.096
47 HB3 ARG 5 HB1 ARG 5 -6.085 -2.595 0.396
48 HG2 ARG 5 HG2 ARG 5 -6.060 -2.174 -1.864
49 HG3 ARG 5 HG1 ARG 5 -5.735 -0.608 -1.154
50 HD2 ARG 5 HD2 ARG 5 -3.256 -1.236 -1.399
51 HD3 ARG 5 HD1 ARG 5 -3.837 -2.464 -2.527
52 HE ARG 5 HE ARG 5 -3.814 0.408 -2.924
53 HH11 ARG 5 HH11 ARG 5 -4.994 -2.687 -4.033
54 HH12 ARG 5 HH12 ARG 5 -5.335 -2.121 -5.633
55 HH21 ARG 5 HH21 ARG 5 -4.266 1.150 -5.028
56 HH22 ARG 5 HH22 ARG 5 -4.923 0.055 -6.198
57 H HIS 6 HN HIS 6 -5.015 0.371 2.887
58 HA HIS 6 HA HIS 6 -6.515 -1.241 4.655
59 HB2 HIS 6 HB2 HIS 6 -4.455 -2.464 4.957
60 HB3 HIS 6 HB1 HIS 6 -3.538 -0.970 5.205
61 HD1 HIS 6 HD1 HIS 6 -4.026 -3.558 7.165
62 HD2 HIS 6 HD2 HIS 6 -5.564 0.280 7.568
63 HE1 HIS 6 HE1 HIS 6 -4.563 -3.300 9.607
64 HE2 HIS 6 HE2 HIS 6 -5.399 -0.936 9.841
Start of MODEL 5
1 H1 HIS 1 HT1 HIS 1 6.361 3.060 -5.347
2 H2 HIS 1 HT2 HIS 1 7.282 1.894 -4.489
3 H3 HIS 1 HT3 HIS 1 6.328 3.035 -3.633
4 HA HIS 1 HA HIS 1 4.363 2.088 -4.752
5 HB2 HIS 1 HB2 HIS 1 6.325 -0.131 -5.373
6 HB3 HIS 1 HB1 HIS 1 4.609 -0.101 -5.766
7 HD1 HIS 1 HD1 HIS 1 3.942 1.952 -7.481
8 HD2 HIS 1 HD2 HIS 1 7.913 0.733 -7.387
9 HE1 HIS 1 HE1 HIS 1 4.958 2.807 -9.616
10 HE2 HIS 1 HE2 HIS 1 7.341 1.992 -9.573
11 H ARG 2 HN ARG 2 4.160 2.412 -2.430
12 HA ARG 2 HA ARG 2 4.236 -0.140 -1.015
13 HB2 ARG 2 HB2 ARG 2 6.312 1.072 -0.404
14 HB3 ARG 2 HB1 ARG 2 5.334 2.415 0.171
15 HG2 ARG 2 HG2 ARG 2 4.614 1.278 2.033
16 HG3 ARG 2 HG1 ARG 2 4.873 -0.311 1.290
17 HD2 ARG 2 HD2 ARG 2 7.132 -0.294 1.731
18 HD3 ARG 2 HD1 ARG 2 7.218 1.466 1.785
19 HE ARG 2 HE ARG 2 5.667 0.311 3.914
20 HH11 ARG 2 HH11 ARG 2 8.870 1.234 2.879
21 HH12 ARG 2 HH12 ARG 2 9.480 1.396 4.491
22 HH21 ARG 2 HH21 ARG 2 6.468 0.524 6.035
23 HH22 ARG 2 HH22 ARG 2 8.117 0.993 6.283
24 H PHE 3 HN PHE 3 2.056 1.228 -2.164
25 HA PHE 3 HA PHE 3 0.663 2.634 -0.087
26 HB2 PHE 3 HB2 PHE 3 -1.215 2.512 -1.819
27 HB3 PHE 3 HB1 PHE 3 0.227 3.431 -2.250
28 HD1 PHE 3 HD1 PHE 3 -1.720 0.394 -2.901
29 HD2 PHE 3 HD2 PHE 3 1.693 2.685 -3.996
30 HE1 PHE 3 HE1 PHE 3 -1.498 -0.931 -4.960
31 HE2 PHE 3 HE2 PHE 3 1.922 1.364 -6.058
32 HZ PHE 3 HZ PHE 3 0.325 -0.446 -6.543
33 H LEU 4 HN LEU 4 0.431 1.153 1.587
34 HA LEU 4 HA LEU 4 -0.551 -1.466 1.285
35 HB2 LEU 4 HB2 LEU 4 -0.599 0.348 3.680
36 HB3 LEU 4 HB1 LEU 4 -0.950 -1.370 3.719
37 HG LEU 4 HG LEU 4 1.505 -1.332 2.513
38 HD11 LEU 4 HD11 LEU 4 2.042 0.493 4.748
39 HD12 LEU 4 HD12 LEU 4 1.299 1.224 3.326
40 HD13 LEU 4 HD13 LEU 4 2.823 0.353 3.173
41 HD21 LEU 4 HD21 LEU 4 2.122 -2.567 4.300
42 HD22 LEU 4 HD22 LEU 4 0.408 -2.460 4.703
43 HD23 LEU 4 HD23 LEU 4 1.562 -1.362 5.460
44 H ARG 5 HN ARG 5 -2.544 -1.977 0.561
45 HA ARG 5 HA ARG 5 -4.744 -0.190 0.745
46 HB2 ARG 5 HB2 ARG 5 -4.258 -2.910 -0.250
47 HB3 ARG 5 HB1 ARG 5 -5.905 -2.572 0.265
48 HG2 ARG 5 HG2 ARG 5 -5.874 -2.030 -1.981
49 HG3 ARG 5 HG1 ARG 5 -5.703 -0.494 -1.163
50 HD2 ARG 5 HD2 ARG 5 -3.138 -1.040 -1.389
51 HD3 ARG 5 HD1 ARG 5 -3.711 -2.020 -2.743
52 HE ARG 5 HE ARG 5 -3.629 0.856 -2.588
53 HH11 ARG 5 HH11 ARG 5 -5.084 -1.898 -4.163
54 HH12 ARG 5 HH12 ARG 5 -5.515 -1.013 -5.587
55 HH21 ARG 5 HH21 ARG 5 -4.196 2.021 -4.459
56 HH22 ARG 5 HH22 ARG 5 -5.011 1.212 -5.756
57 H HIS 6 HN HIS 6 -5.027 0.356 2.882
58 HA HIS 6 HA HIS 6 -6.568 -1.350 4.515
59 HB2 HIS 6 HB2 HIS 6 -4.495 -2.560 4.837
60 HB3 HIS 6 HB1 HIS 6 -3.625 -1.067 5.224
61 HD1 HIS 6 HD1 HIS 6 -4.205 -3.791 6.988
62 HD2 HIS 6 HD2 HIS 6 -5.764 0.020 7.546
63 HE1 HIS 6 HE1 HIS 6 -4.871 -3.683 9.409
64 HE2 HIS 6 HE2 HIS 6 -5.888 -1.398 9.702
Start of MODEL 6
1 H1 HIS 1 HT1 HIS 1 7.322 2.564 -4.235
2 H2 HIS 1 HT2 HIS 1 6.876 2.133 -5.835
3 H3 HIS 1 HT3 HIS 1 7.259 0.913 -4.691
4 HA HIS 1 HA HIS 1 5.048 2.807 -4.327
5 HB2 HIS 1 HB2 HIS 1 3.611 0.939 -5.173
6 HB3 HIS 1 HB1 HIS 1 4.641 1.654 -6.408
7 HD1 HIS 1 HD1 HIS 1 6.682 0.209 -7.217
8 HD2 HIS 1 HD2 HIS 1 4.051 -1.742 -4.661
9 HE1 HIS 1 HE1 HIS 1 7.235 -2.236 -7.421
10 HE2 HIS 1 HE2 HIS 1 5.574 -3.404 -5.930
11 H ARG 2 HN ARG 2 3.916 2.435 -2.484
12 HA ARG 2 HA ARG 2 4.179 -0.034 -1.020
13 HB2 ARG 2 HB2 ARG 2 6.217 1.191 -0.348
14 HB3 ARG 2 HB1 ARG 2 5.217 2.531 0.196
15 HG2 ARG 2 HG2 ARG 2 4.481 1.418 2.052
16 HG3 ARG 2 HG1 ARG 2 4.706 -0.179 1.318
17 HD2 ARG 2 HD2 ARG 2 6.377 0.059 2.990
18 HD3 ARG 2 HD1 ARG 2 7.182 0.236 1.431
19 HE ARG 2 HE ARG 2 6.368 2.731 2.604
20 HH11 ARG 2 HH11 ARG 2 8.887 0.319 2.471
21 HH12 ARG 2 HH12 ARG 2 10.133 1.413 2.971
22 HH21 ARG 2 HH21 ARG 2 8.005 4.171 3.262
23 HH22 ARG 2 HH22 ARG 2 9.632 3.599 3.421
24 H PHE 3 HN PHE 3 1.982 1.272 -2.191
25 HA PHE 3 HA PHE 3 0.530 2.646 -0.132
26 HB2 PHE 3 HB2 PHE 3 -1.325 2.477 -1.879
27 HB3 PHE 3 HB1 PHE 3 0.101 3.422 -2.309
28 HD1 PHE 3 HD1 PHE 3 -1.800 0.359 -2.961
29 HD2 PHE 3 HD2 PHE 3 1.609 2.673 -4.028
30 HE1 PHE 3 HE1 PHE 3 -1.539 -0.977 -5.009
31 HE2 PHE 3 HE2 PHE 3 1.875 1.341 -6.079
32 HZ PHE 3 HZ PHE 3 0.300 -0.487 -6.572
33 H LEU 4 HN LEU 4 0.333 1.156 1.540
34 HA LEU 4 HA LEU 4 -0.616 -1.479 1.200
35 HB2 LEU 4 HB2 LEU 4 -0.569 0.282 3.635
36 HB3 LEU 4 HB1 LEU 4 -0.938 -1.433 3.654
37 HG LEU 4 HG LEU 4 1.474 -1.359 2.338
38 HD11 LEU 4 HD11 LEU 4 2.935 0.029 3.766
39 HD12 LEU 4 HD12 LEU 4 1.490 0.749 4.478
40 HD13 LEU 4 HD13 LEU 4 1.827 0.961 2.761
41 HD21 LEU 4 HD21 LEU 4 0.447 -2.618 4.483
42 HD22 LEU 4 HD22 LEU 4 1.618 -1.566 5.277
43 HD23 LEU 4 HD23 LEU 4 2.149 -2.696 4.031
44 H ARG 5 HN ARG 5 -2.628 -1.974 0.521
45 HA ARG 5 HA ARG 5 -4.825 -0.204 0.803
46 HB2 ARG 5 HB2 ARG 5 -4.370 -2.930 -0.209
47 HB3 ARG 5 HB1 ARG 5 -6.005 -2.564 0.322
48 HG2 ARG 5 HG2 ARG 5 -6.006 -2.016 -1.917
49 HG3 ARG 5 HG1 ARG 5 -5.762 -0.482 -1.111
50 HD2 ARG 5 HD2 ARG 5 -3.228 -1.097 -1.385
51 HD3 ARG 5 HD1 ARG 5 -3.845 -2.100 -2.702
52 HE ARG 5 HE ARG 5 -3.712 0.782 -2.619
53 HH11 ARG 5 HH11 ARG 5 -5.187 -1.999 -4.130
54 HH12 ARG 5 HH12 ARG 5 -5.602 -1.146 -5.579
55 HH21 ARG 5 HH21 ARG 5 -4.259 1.903 -4.523
56 HH22 ARG 5 HH22 ARG 5 -5.076 1.068 -5.802
57 H HIS 6 HN HIS 6 -5.044 0.321 2.953
58 HA HIS 6 HA HIS 6 -6.534 -1.401 4.615
59 HB2 HIS 6 HB2 HIS 6 -4.455 -2.617 4.863
60 HB3 HIS 6 HB1 HIS 6 -3.570 -1.129 5.235
61 HD1 HIS 6 HD1 HIS 6 -4.091 -3.864 6.995
62 HD2 HIS 6 HD2 HIS 6 -5.638 -0.061 7.632
63 HE1 HIS 6 HE1 HIS 6 -4.683 -3.778 9.436
64 HE2 HIS 6 HE2 HIS 6 -5.531 -1.437 9.816
Start of MODEL 7
1 H1 HIS 1 HT1 HIS 1 7.261 1.262 -4.876
2 H2 HIS 1 HT2 HIS 1 7.048 2.570 -3.784
3 H3 HIS 1 HT3 HIS 1 6.744 2.789 -5.459
4 HA HIS 1 HA HIS 1 4.688 2.611 -4.450
5 HB2 HIS 1 HB2 HIS 1 5.487 -0.062 -5.628
6 HB3 HIS 1 HB1 HIS 1 3.839 0.541 -5.488
7 HD1 HIS 1 HD1 HIS 1 3.180 2.538 -7.063
8 HD2 HIS 1 HD2 HIS 1 6.921 0.885 -7.794
9 HE1 HIS 1 HE1 HIS 1 3.863 3.397 -9.326
10 HE2 HIS 1 HE2 HIS 1 6.167 2.451 -9.709
11 H ARG 2 HN ARG 2 4.092 2.523 -2.380
12 HA ARG 2 HA ARG 2 4.235 -0.041 -0.996
13 HB2 ARG 2 HB2 ARG 2 6.256 1.267 -0.336
14 HB3 ARG 2 HB1 ARG 2 5.195 2.524 0.284
15 HG2 ARG 2 HG2 ARG 2 4.481 1.234 2.064
16 HG3 ARG 2 HG1 ARG 2 4.932 -0.286 1.271
17 HD2 ARG 2 HD2 ARG 2 7.252 0.136 1.623
18 HD3 ARG 2 HD1 ARG 2 6.933 1.786 2.156
19 HE ARG 2 HE ARG 2 6.412 0.984 4.242
20 HH11 ARG 2 HH11 ARG 2 6.543 -1.681 1.992
21 HH12 ARG 2 HH12 ARG 2 6.440 -2.891 3.226
22 HH21 ARG 2 HH21 ARG 2 6.277 -0.606 5.866
23 HH22 ARG 2 HH22 ARG 2 6.288 -2.281 5.425
24 H PHE 3 HN PHE 3 2.031 1.253 -2.170
25 HA PHE 3 HA PHE 3 0.551 2.597 -0.112
26 HB2 PHE 3 HB2 PHE 3 -1.288 2.433 -1.871
27 HB3 PHE 3 HB1 PHE 3 0.136 3.384 -2.290
28 HD1 PHE 3 HD1 PHE 3 1.666 2.635 -3.997
29 HD2 PHE 3 HD2 PHE 3 -1.763 0.331 -2.974
30 HE1 PHE 3 HE1 PHE 3 1.942 1.315 -6.054
31 HE2 PHE 3 HE2 PHE 3 -1.489 -0.996 -5.026
32 HZ PHE 3 HZ PHE 3 0.365 -0.504 -6.570
33 H LEU 4 HN LEU 4 0.341 1.092 1.550
34 HA LEU 4 HA LEU 4 -0.617 -1.542 1.153
35 HB2 LEU 4 HB2 LEU 4 -0.656 0.099 3.672
36 HB3 LEU 4 HB1 LEU 4 -0.837 -1.641 3.567
37 HG LEU 4 HG LEU 4 1.547 -1.363 2.343
38 HD11 LEU 4 HD11 LEU 4 2.228 0.451 4.472
39 HD12 LEU 4 HD12 LEU 4 1.088 1.185 3.344
40 HD13 LEU 4 HD13 LEU 4 2.614 0.528 2.753
41 HD21 LEU 4 HD21 LEU 4 2.343 -2.508 4.118
42 HD22 LEU 4 HD22 LEU 4 0.644 -2.541 4.592
43 HD23 LEU 4 HD23 LEU 4 1.730 -1.336 5.285
44 H ARG 5 HN ARG 5 -2.643 -1.987 0.468
45 HA ARG 5 HA ARG 5 -4.806 -0.193 0.770
46 HB2 ARG 5 HB2 ARG 5 -4.408 -2.941 -0.208
47 HB3 ARG 5 HB1 ARG 5 -6.033 -2.533 0.324
48 HG2 ARG 5 HG2 ARG 5 -6.027 -2.017 -1.924
49 HG3 ARG 5 HG1 ARG 5 -5.760 -0.478 -1.136
50 HD2 ARG 5 HD2 ARG 5 -3.232 -1.149 -1.406
51 HD3 ARG 5 HD1 ARG 5 -3.876 -2.136 -2.722
52 HE ARG 5 HE ARG 5 -3.670 0.739 -2.640
53 HH11 ARG 5 HH11 ARG 5 -5.242 -1.996 -4.134
54 HH12 ARG 5 HH12 ARG 5 -5.655 -1.130 -5.575
55 HH21 ARG 5 HH21 ARG 5 -4.214 1.879 -4.535
56 HH22 ARG 5 HH22 ARG 5 -5.071 1.070 -5.803
57 H HIS 6 HN HIS 6 -4.997 0.365 2.910
58 HA HIS 6 HA HIS 6 -6.494 -1.319 4.612
59 HB2 HIS 6 HB2 HIS 6 -4.416 -2.527 4.879
60 HB3 HIS 6 HB1 HIS 6 -3.525 -1.032 5.202
61 HD1 HIS 6 HD1 HIS 6 -4.022 -3.715 7.040
62 HD2 HIS 6 HD2 HIS 6 -5.580 0.097 7.589
63 HE1 HIS 6 HE1 HIS 6 -4.593 -3.566 9.484
64 HE2 HIS 6 HE2 HIS 6 -5.464 -1.225 9.805
Start of MODEL 8
1 H1 HIS 1 HT1 HIS 1 5.980 0.390 -5.319
2 H2 HIS 1 HT2 HIS 1 7.365 1.291 -4.856
3 H3 HIS 1 HT3 HIS 1 6.361 1.851 -6.130
4 HA HIS 1 HA HIS 1 6.073 3.028 -4.026
5 HB2 HIS 1 HB2 HIS 1 4.204 2.024 -5.891
6 HB3 HIS 1 HB1 HIS 1 3.440 1.889 -4.311
7 HD1 HIS 1 HD1 HIS 1 2.882 4.085 -3.073
8 HD2 HIS 1 HD2 HIS 1 4.637 4.639 -6.798
9 HE1 HIS 1 HE1 HIS 1 2.560 6.520 -3.612
10 HE2 HIS 1 HE2 HIS 1 3.711 6.850 -5.828
11 H ARG 2 HN ARG 2 3.920 2.527 -2.372
12 HA ARG 2 HA ARG 2 4.209 0.012 -1.025
13 HB2 ARG 2 HB2 ARG 2 6.235 1.242 -0.262
14 HB3 ARG 2 HB1 ARG 2 5.189 2.491 0.400
15 HG2 ARG 2 HG2 ARG 2 4.415 1.131 2.104
16 HG3 ARG 2 HG1 ARG 2 4.854 -0.358 1.247
17 HD2 ARG 2 HD2 ARG 2 6.539 -0.287 2.786
18 HD3 ARG 2 HD1 ARG 2 7.286 0.646 1.489
19 HE ARG 2 HE ARG 2 7.346 2.408 2.920
20 HH11 ARG 2 HH11 ARG 2 4.728 0.320 3.905
21 HH12 ARG 2 HH12 ARG 2 4.313 1.282 5.284
22 HH21 ARG 2 HH21 ARG 2 6.802 3.674 4.733
23 HH22 ARG 2 HH22 ARG 2 5.491 3.186 5.754
24 H PHE 3 HN PHE 3 2.011 1.322 -2.141
25 HA PHE 3 HA PHE 3 0.530 2.622 -0.056
26 HB2 PHE 3 HB2 PHE 3 -1.310 2.489 -1.817
27 HB3 PHE 3 HB1 PHE 3 0.112 3.451 -2.217
28 HD1 PHE 3 HD1 PHE 3 -1.777 0.404 -2.959
29 HD2 PHE 3 HD2 PHE 3 1.639 2.744 -3.941
30 HE1 PHE 3 HE1 PHE 3 -1.501 -0.879 -5.038
31 HE2 PHE 3 HE2 PHE 3 1.921 1.464 -6.023
32 HZ PHE 3 HZ PHE 3 0.350 -0.350 -6.574
33 H LEU 4 HN LEU 4 0.322 1.086 1.577
34 HA LEU 4 HA LEU 4 -0.628 -1.543 1.133
35 HB2 LEU 4 HB2 LEU 4 -0.681 0.054 3.681
36 HB3 LEU 4 HB1 LEU 4 -0.853 -1.685 3.544
37 HG LEU 4 HG LEU 4 1.533 -1.377 2.334
38 HD11 LEU 4 HD11 LEU 4 1.061 1.153 3.372
39 HD12 LEU 4 HD12 LEU 4 2.591 0.512 2.777
40 HD13 LEU 4 HD13 LEU 4 2.199 0.407 4.493
41 HD21 LEU 4 HD21 LEU 4 0.952 -1.654 5.277
42 HD22 LEU 4 HD22 LEU 4 2.540 -1.933 4.561
43 HD23 LEU 4 HD23 LEU 4 1.172 -2.945 4.096
44 H ARG 5 HN ARG 5 -2.651 -2.002 0.456
45 HA ARG 5 HA ARG 5 -4.823 -0.220 0.759
46 HB2 ARG 5 HB2 ARG 5 -4.412 -2.968 -0.218
47 HB3 ARG 5 HB1 ARG 5 -6.040 -2.560 0.303
48 HG2 ARG 5 HG2 ARG 5 -6.027 -2.043 -1.942
49 HG3 ARG 5 HG1 ARG 5 -5.751 -0.504 -1.159
50 HD2 ARG 5 HD2 ARG 5 -3.234 -1.144 -1.422
51 HD3 ARG 5 HD1 ARG 5 -3.850 -2.198 -2.698
52 HE ARG 5 HE ARG 5 -3.719 0.688 -2.728
53 HH11 ARG 5 HH11 ARG 5 -5.144 -2.162 -4.155
54 HH12 ARG 5 HH12 ARG 5 -5.533 -1.372 -5.646
55 HH21 ARG 5 HH21 ARG 5 -4.233 1.727 -4.687
56 HH22 ARG 5 HH22 ARG 5 -5.016 0.835 -5.948
57 H HIS 6 HN HIS 6 -5.019 0.332 2.902
58 HA HIS 6 HA HIS 6 -6.511 -1.364 4.598
59 HB2 HIS 6 HB2 HIS 6 -4.433 -2.570 4.863
60 HB3 HIS 6 HB1 HIS 6 -3.542 -1.075 5.185
61 HD1 HIS 6 HD1 HIS 6 -4.025 -3.757 7.023
62 HD2 HIS 6 HD2 HIS 6 -5.595 0.049 7.577
63 HE1 HIS 6 HE1 HIS 6 -4.588 -3.610 9.468
64 HE2 HIS 6 HE2 HIS 6 -5.446 -1.265 9.797
Start of MODEL 9
1 H1 HIS 1 HT1 HIS 1 6.783 2.914 -5.188
2 H2 HIS 1 HT2 HIS 1 6.551 1.368 -4.479
3 H3 HIS 1 HT3 HIS 1 7.149 2.668 -3.531
4 HA HIS 1 HA HIS 1 5.062 3.847 -3.955
5 HB2 HIS 1 HB2 HIS 1 4.773 1.773 -5.818
6 HB3 HIS 1 HB1 HIS 1 3.583 1.427 -4.569
7 HD1 HIS 1 HD1 HIS 1 3.102 4.586 -4.013
8 HD2 HIS 1 HD2 HIS 1 2.802 2.569 -7.634
9 HE1 HIS 1 HE1 HIS 1 1.573 5.985 -5.437
10 HE2 HIS 1 HE2 HIS 1 1.331 4.696 -7.588
11 H ARG 2 HN ARG 2 4.673 0.373 -3.282
12 HA ARG 2 HA ARG 2 4.101 -0.759 -1.394
13 HB2 ARG 2 HB2 ARG 2 6.251 0.105 -0.581
14 HB3 ARG 2 HB1 ARG 2 5.453 1.566 -0.016
15 HG2 ARG 2 HG2 ARG 2 4.463 0.511 1.761
16 HG3 ARG 2 HG1 ARG 2 4.498 -1.076 0.975
17 HD2 ARG 2 HD2 ARG 2 7.130 0.134 1.504
18 HD3 ARG 2 HD1 ARG 2 6.199 -0.298 2.938
19 HE ARG 2 HE ARG 2 6.082 -2.484 1.258
20 HH11 ARG 2 HH11 ARG 2 8.568 -0.671 2.905
21 HH12 ARG 2 HH12 ARG 2 9.629 -2.030 3.063
22 HH21 ARG 2 HH21 ARG 2 7.476 -4.273 1.466
23 HH22 ARG 2 HH22 ARG 2 9.010 -4.075 2.246
24 H PHE 3 HN PHE 3 2.003 0.525 -2.438
25 HA PHE 3 HA PHE 3 0.721 2.210 -0.502
26 HB2 PHE 3 HB2 PHE 3 -1.214 1.948 -2.158
27 HB3 PHE 3 HB1 PHE 3 0.241 2.766 -2.728
28 HD1 PHE 3 HD1 PHE 3 1.627 1.789 -4.419
29 HD2 PHE 3 HD2 PHE 3 -1.803 -0.271 -2.972
30 HE1 PHE 3 HE1 PHE 3 1.759 0.238 -6.324
31 HE2 PHE 3 HE2 PHE 3 -1.675 -1.829 -4.870
32 HZ PHE 3 HZ PHE 3 0.108 -1.575 -6.550
33 H LEU 4 HN LEU 4 0.495 0.938 1.341
34 HA LEU 4 HA LEU 4 -0.579 -1.659 1.381
35 HB2 LEU 4 HB2 LEU 4 -0.520 0.437 3.535
36 HB3 LEU 4 HB1 LEU 4 -0.927 -1.250 3.792
37 HG LEU 4 HG LEU 4 1.499 -1.455 2.553
38 HD11 LEU 4 HD11 LEU 4 1.382 1.200 3.066
39 HD12 LEU 4 HD12 LEU 4 2.869 0.265 2.918
40 HD13 LEU 4 HD13 LEU 4 2.193 0.600 4.513
41 HD21 LEU 4 HD21 LEU 4 2.025 -2.547 4.436
42 HD22 LEU 4 HD22 LEU 4 0.391 -2.149 4.966
43 HD23 LEU 4 HD23 LEU 4 1.746 -1.126 5.443
44 H ARG 5 HN ARG 5 -2.602 -2.218 0.811
45 HA ARG 5 HA ARG 5 -4.739 -0.350 0.753
46 HB2 ARG 5 HB2 ARG 5 -4.364 -3.211 0.190
47 HB3 ARG 5 HB1 ARG 5 -5.989 -2.729 0.657
48 HG2 ARG 5 HG2 ARG 5 -5.981 -2.541 -1.642
49 HG3 ARG 5 HG1 ARG 5 -5.711 -0.905 -1.084
50 HD2 ARG 5 HD2 ARG 5 -3.197 -1.539 -1.265
51 HD3 ARG 5 HD1 ARG 5 -3.791 -2.798 -2.352
52 HE ARG 5 HE ARG 5 -3.729 0.052 -2.847
53 HH11 ARG 5 HH11 ARG 5 -5.050 -3.035 -3.808
54 HH12 ARG 5 HH12 ARG 5 -5.431 -2.511 -5.413
55 HH21 ARG 5 HH21 ARG 5 -4.233 0.740 -4.957
56 HH22 ARG 5 HH22 ARG 5 -4.968 -0.369 -6.065
57 H HIS 6 HN HIS 6 -4.962 0.527 2.782
58 HA HIS 6 HA HIS 6 -6.526 -0.844 4.683
59 HB2 HIS 6 HB2 HIS 6 -4.509 -2.083 5.164
60 HB3 HIS 6 HB1 HIS 6 -3.555 -0.596 5.278
61 HD1 HIS 6 HD1 HIS 6 -4.174 -2.951 7.484
62 HD2 HIS 6 HD2 HIS 6 -5.589 0.954 7.441
63 HE1 HIS 6 HE1 HIS 6 -4.757 -2.419 9.871
64 HE2 HIS 6 HE2 HIS 6 -5.502 -0.014 9.834
Start of MODEL 10
1 H1 HIS 1 HT1 HIS 1 7.229 0.898 -4.823
2 H2 HIS 1 HT2 HIS 1 7.321 2.475 -4.152
3 H3 HIS 1 HT3 HIS 1 6.863 2.263 -5.792
4 HA HIS 1 HA HIS 1 5.006 2.768 -4.355
5 HB2 HIS 1 HB2 HIS 1 5.137 0.048 -5.671
6 HB3 HIS 1 HB1 HIS 1 3.637 0.804 -5.145
7 HD1 HIS 1 HD1 HIS 1 2.967 3.048 -6.413
8 HD2 HIS 1 HD2 HIS 1 6.068 0.871 -8.118
9 HE1 HIS 1 HE1 HIS 1 3.206 3.938 -8.752
10 HE2 HIS 1 HE2 HIS 1 5.024 2.540 -9.795
11 H ARG 2 HN ARG 2 3.899 2.419 -2.498
12 HA ARG 2 HA ARG 2 4.197 -0.019 -0.991
13 HB2 ARG 2 HB2 ARG 2 6.225 1.237 -0.346
14 HB3 ARG 2 HB1 ARG 2 5.214 2.578 0.176
15 HG2 ARG 2 HG2 ARG 2 4.482 1.483 2.052
16 HG3 ARG 2 HG1 ARG 2 4.751 -0.122 1.350
17 HD2 ARG 2 HD2 ARG 2 7.055 1.708 1.914
18 HD3 ARG 2 HD1 ARG 2 6.344 0.742 3.206
19 HE ARG 2 HE ARG 2 6.797 -1.080 1.264
20 HH11 ARG 2 HH11 ARG 2 8.815 1.333 2.776
21 HH12 ARG 2 HH12 ARG 2 10.274 0.422 2.570
22 HH21 ARG 2 HH21 ARG 2 8.715 -2.279 0.994
23 HH22 ARG 2 HH22 ARG 2 10.217 -1.628 1.559
24 H PHE 3 HN PHE 3 1.996 1.271 -2.185
25 HA PHE 3 HA PHE 3 0.527 2.650 -0.142
26 HB2 PHE 3 HB2 PHE 3 -1.318 2.464 -1.896
27 HB3 PHE 3 HB1 PHE 3 0.107 3.409 -2.327
28 HD1 PHE 3 HD1 PHE 3 1.634 2.640 -4.028
29 HD2 PHE 3 HD2 PHE 3 -1.792 0.348 -2.971
30 HE1 PHE 3 HE1 PHE 3 1.907 1.296 -6.070
31 HE2 PHE 3 HE2 PHE 3 -1.522 -1.003 -5.008
32 HZ PHE 3 HZ PHE 3 0.329 -0.530 -6.561
33 H LEU 4 HN LEU 4 0.326 1.168 1.538
34 HA LEU 4 HA LEU 4 -0.616 -1.473 1.203
35 HB2 LEU 4 HB2 LEU 4 -0.568 0.293 3.634
36 HB3 LEU 4 HB1 LEU 4 -0.939 -1.422 3.656
37 HG LEU 4 HG LEU 4 1.474 -1.345 2.335
38 HD11 LEU 4 HD11 LEU 4 1.508 0.733 4.507
39 HD12 LEU 4 HD12 LEU 4 1.800 0.986 2.786
40 HD13 LEU 4 HD13 LEU 4 2.939 0.039 3.743
41 HD21 LEU 4 HD21 LEU 4 1.220 -1.609 5.321
42 HD22 LEU 4 HD22 LEU 4 2.350 -2.428 4.243
43 HD23 LEU 4 HD23 LEU 4 0.636 -2.841 4.202
44 H ARG 5 HN ARG 5 -2.628 -1.959 0.511
45 HA ARG 5 HA ARG 5 -4.826 -0.194 0.804
46 HB2 ARG 5 HB2 ARG 5 -4.369 -2.916 -0.220
47 HB3 ARG 5 HB1 ARG 5 -6.005 -2.550 0.310
48 HG2 ARG 5 HG2 ARG 5 -6.000 -1.994 -1.927
49 HG3 ARG 5 HG1 ARG 5 -5.760 -0.463 -1.114
50 HD2 ARG 5 HD2 ARG 5 -3.224 -1.079 -1.384
51 HD3 ARG 5 HD1 ARG 5 -3.839 -2.071 -2.710
52 HE ARG 5 HE ARG 5 -3.695 0.808 -2.607
53 HH11 ARG 5 HH11 ARG 5 -5.200 -1.950 -4.129
54 HH12 ARG 5 HH12 ARG 5 -5.620 -1.083 -5.568
55 HH21 ARG 5 HH21 ARG 5 -4.247 1.948 -4.498
56 HH22 ARG 5 HH22 ARG 5 -5.079 1.129 -5.778
57 H HIS 6 HN HIS 6 -5.045 0.319 2.957
58 HA HIS 6 HA HIS 6 -6.531 -1.415 4.611
59 HB2 HIS 6 HB2 HIS 6 -4.444 -2.624 4.851
60 HB3 HIS 6 HB1 HIS 6 -3.568 -1.134 5.238
61 HD1 HIS 6 HD1 HIS 6 -4.093 -3.890 6.973
62 HD2 HIS 6 HD2 HIS 6 -5.640 -0.092 7.637
63 HE1 HIS 6 HE1 HIS 6 -4.696 -3.825 9.413
64 HE2 HIS 6 HE2 HIS 6 -5.707 -1.546 9.771
Start of MODEL 11
1 H1 HIS 1 HT1 HIS 1 7.075 1.949 -4.400
2 H2 HIS 1 HT2 HIS 1 6.235 2.951 -3.289
3 H3 HIS 1 HT3 HIS 1 6.300 3.376 -4.950
4 HA HIS 1 HA HIS 1 4.212 2.518 -4.654
5 HB2 HIS 1 HB2 HIS 1 6.123 0.424 -5.704
6 HB3 HIS 1 HB1 HIS 1 4.375 0.312 -5.882
7 HD1 HIS 1 HD1 HIS 1 3.242 1.985 -7.521
8 HD2 HIS 1 HD2 HIS 1 7.389 2.226 -7.407
9 HE1 HIS 1 HE1 HIS 1 3.891 3.353 -9.529
10 HE2 HIS 1 HE2 HIS 1 6.398 3.563 -9.387
11 H ARG 2 HN ARG 2 4.715 2.478 -2.083
12 HA ARG 2 HA ARG 2 4.195 -0.289 -1.207
13 HB2 ARG 2 HB2 ARG 2 6.334 0.619 -0.365
14 HB3 ARG 2 HB1 ARG 2 5.459 1.947 0.387
15 HG2 ARG 2 HG2 ARG 2 4.624 0.643 2.058
16 HG3 ARG 2 HG1 ARG 2 4.651 -0.829 1.073
17 HD2 ARG 2 HD2 ARG 2 6.508 -1.387 2.172
18 HD3 ARG 2 HD1 ARG 2 7.318 -0.102 1.277
19 HE ARG 2 HE ARG 2 6.229 1.187 3.401
20 HH11 ARG 2 HH11 ARG 2 8.305 -1.600 3.081
21 HH12 ARG 2 HH12 ARG 2 9.100 -1.337 4.596
22 HH21 ARG 2 HH21 ARG 2 7.274 1.534 5.395
23 HH22 ARG 2 HH22 ARG 2 8.515 0.441 5.910
24 H PHE 3 HN PHE 3 2.083 1.194 -2.134
25 HA PHE 3 HA PHE 3 0.769 2.514 0.047
26 HB2 PHE 3 HB2 PHE 3 -1.136 2.569 -1.650
27 HB3 PHE 3 HB1 PHE 3 0.333 3.450 -2.065
28 HD1 PHE 3 HD1 PHE 3 -1.770 0.555 -2.842
29 HD2 PHE 3 HD2 PHE 3 1.744 2.722 -3.873
30 HE1 PHE 3 HE1 PHE 3 -1.651 -0.663 -4.975
31 HE2 PHE 3 HE2 PHE 3 1.870 1.507 -6.009
32 HZ PHE 3 HZ PHE 3 0.171 -0.187 -6.562
33 H LEU 4 HN LEU 4 0.516 0.946 1.629
34 HA LEU 4 HA LEU 4 -0.542 -1.623 1.210
35 HB2 LEU 4 HB2 LEU 4 -0.606 0.052 3.711
36 HB3 LEU 4 HB1 LEU 4 -0.881 -1.677 3.630
37 HG LEU 4 HG LEU 4 1.549 -1.569 2.484
38 HD11 LEU 4 HD11 LEU 4 1.201 1.033 3.473
39 HD12 LEU 4 HD12 LEU 4 2.666 0.304 2.817
40 HD13 LEU 4 HD13 LEU 4 2.347 0.235 4.550
41 HD21 LEU 4 HD21 LEU 4 2.441 -2.338 4.561
42 HD22 LEU 4 HD22 LEU 4 0.778 -2.914 4.448
43 HD23 LEU 4 HD23 LEU 4 1.164 -1.531 5.472
44 H ARG 5 HN ARG 5 -2.551 -2.109 0.545
45 HA ARG 5 HA ARG 5 -4.698 -0.281 0.641
46 HB2 ARG 5 HB2 ARG 5 -4.317 -3.126 -0.062
47 HB3 ARG 5 HB1 ARG 5 -5.952 -2.603 0.309
48 HG2 ARG 5 HG2 ARG 5 -5.799 -2.299 -1.961
49 HG3 ARG 5 HG1 ARG 5 -5.456 -0.707 -1.321
50 HD2 ARG 5 HD2 ARG 5 -3.017 -1.285 -1.441
51 HD3 ARG 5 HD1 ARG 5 -3.486 -2.723 -2.352
52 HE ARG 5 HE ARG 5 -3.608 0.041 -3.261
53 HH11 ARG 5 HH11 ARG 5 -4.352 -3.314 -3.893
54 HH12 ARG 5 HH12 ARG 5 -4.548 -3.075 -5.595
55 HH21 ARG 5 HH21 ARG 5 -3.871 0.351 -5.499
56 HH22 ARG 5 HH22 ARG 5 -4.277 -0.998 -6.507
57 H HIS 6 HN HIS 6 -4.950 0.441 2.731
58 HA HIS 6 HA HIS 6 -6.535 -1.079 4.501
59 HB2 HIS 6 HB2 HIS 6 -4.518 -2.336 4.919
60 HB3 HIS 6 HB1 HIS 6 -3.573 -0.857 5.147
61 HD1 HIS 6 HD1 HIS 6 -4.185 -3.361 7.177
62 HD2 HIS 6 HD2 HIS 6 -5.652 0.520 7.394
63 HE1 HIS 6 HE1 HIS 6 -4.802 -3.007 9.588
64 HE2 HIS 6 HE2 HIS 6 -5.611 -0.626 9.709
Start of MODEL 12
1 H1 HIS 1 HT1 HIS 1 7.483 1.714 -4.729
2 H2 HIS 1 HT2 HIS 1 6.819 2.944 -3.733
3 H3 HIS 1 HT3 HIS 1 6.623 3.017 -5.436
4 HA HIS 1 HA HIS 1 4.611 2.296 -4.639
5 HB2 HIS 1 HB2 HIS 1 6.427 0.211 -5.769
6 HB3 HIS 1 HB1 HIS 1 4.811 -0.275 -5.267
7 HD1 HIS 1 HD1 HIS 1 3.398 2.400 -6.219
8 HD2 HIS 1 HD2 HIS 1 5.962 0.041 -8.483
9 HE1 HIS 1 HE1 HIS 1 2.831 2.902 -8.618
10 HE2 HIS 1 HE2 HIS 1 4.334 1.395 -9.967
11 H ARG 2 HN ARG 2 3.845 2.222 -2.623
12 HA ARG 2 HA ARG 2 4.178 -0.143 -1.047
13 HB2 ARG 2 HB2 ARG 2 6.243 1.112 -0.475
14 HB3 ARG 2 HB1 ARG 2 5.248 2.450 0.081
15 HG2 ARG 2 HG2 ARG 2 4.535 1.323 1.959
16 HG3 ARG 2 HG1 ARG 2 4.851 -0.269 1.248
17 HD2 ARG 2 HD2 ARG 2 6.501 0.148 2.935
18 HD3 ARG 2 HD1 ARG 2 7.284 0.239 1.358
19 HE ARG 2 HE ARG 2 7.774 2.428 1.777
20 HH11 ARG 2 HH11 ARG 2 5.242 1.423 3.958
21 HH12 ARG 2 HH12 ARG 2 5.267 2.897 4.866
22 HH21 ARG 2 HH21 ARG 2 7.808 4.368 2.970
23 HH22 ARG 2 HH22 ARG 2 6.724 4.569 4.306
24 H PHE 3 HN PHE 3 1.978 1.157 -2.221
25 HA PHE 3 HA PHE 3 0.576 2.616 -0.188
26 HB2 PHE 3 HB2 PHE 3 -1.307 2.407 -1.906
27 HB3 PHE 3 HB1 PHE 3 0.121 3.329 -2.377
28 HD1 PHE 3 HD1 PHE 3 1.593 2.537 -4.100
29 HD2 PHE 3 HD2 PHE 3 -1.790 0.245 -2.913
30 HE1 PHE 3 HE1 PHE 3 1.831 1.148 -6.116
31 HE2 PHE 3 HE2 PHE 3 -1.556 -1.151 -4.923
32 HZ PHE 3 HZ PHE 3 0.257 -0.700 -6.529
33 H LEU 4 HN LEU 4 0.373 1.186 1.540
34 HA LEU 4 HA LEU 4 -0.590 -1.450 1.316
35 HB2 LEU 4 HB2 LEU 4 -0.620 0.418 3.672
36 HB3 LEU 4 HB1 LEU 4 -0.951 -1.303 3.752
37 HG LEU 4 HG LEU 4 1.485 -1.267 2.510
38 HD11 LEU 4 HD11 LEU 4 2.794 0.446 3.105
39 HD12 LEU 4 HD12 LEU 4 2.040 0.615 4.691
40 HD13 LEU 4 HD13 LEU 4 1.263 1.305 3.266
41 HD21 LEU 4 HD21 LEU 4 0.774 -2.690 4.393
42 HD22 LEU 4 HD22 LEU 4 1.006 -1.327 5.488
43 HD23 LEU 4 HD23 LEU 4 2.386 -2.015 4.633
44 H ARG 5 HN ARG 5 -2.586 -1.957 0.590
45 HA ARG 5 HA ARG 5 -4.790 -0.178 0.812
46 HB2 ARG 5 HB2 ARG 5 -4.306 -2.884 -0.222
47 HB3 ARG 5 HB1 ARG 5 -5.949 -2.556 0.312
48 HG2 ARG 5 HG2 ARG 5 -5.933 -1.986 -1.930
49 HG3 ARG 5 HG1 ARG 5 -5.769 -0.461 -1.091
50 HD2 ARG 5 HD2 ARG 5 -3.204 -0.967 -1.338
51 HD3 ARG 5 HD1 ARG 5 -3.763 -1.957 -2.690
52 HE ARG 5 HE ARG 5 -3.746 0.925 -2.527
53 HH11 ARG 5 HH11 ARG 5 -5.088 -1.868 -4.135
54 HH12 ARG 5 HH12 ARG 5 -5.510 -0.994 -5.569
55 HH21 ARG 5 HH21 ARG 5 -4.300 2.074 -4.413
56 HH22 ARG 5 HH22 ARG 5 -5.063 1.243 -5.727
57 H HIS 6 HN HIS 6 -5.051 0.342 2.955
58 HA HIS 6 HA HIS 6 -6.556 -1.405 4.587
59 HB2 HIS 6 HB2 HIS 6 -4.450 -2.566 4.886
60 HB3 HIS 6 HB1 HIS 6 -3.617 -1.054 5.281
61 HD1 HIS 6 HD1 HIS 6 -4.118 -3.804 7.028
62 HD2 HIS 6 HD2 HIS 6 -5.772 -0.039 7.619
63 HE1 HIS 6 HE1 HIS 6 -4.777 -3.731 9.452
64 HE2 HIS 6 HE2 HIS 6 -5.850 -1.474 9.766
Start of MODEL 13
1 H1 HIS 1 HT1 HIS 1 6.873 3.190 -3.781
2 H2 HIS 1 HT2 HIS 1 6.593 2.622 -5.376
3 H3 HIS 1 HT3 HIS 1 6.753 1.507 -4.082
4 HA HIS 1 HA HIS 1 4.622 3.519 -4.340
5 HB2 HIS 1 HB2 HIS 1 5.023 0.926 -5.564
6 HB3 HIS 1 HB1 HIS 1 3.600 0.907 -4.528
7 HD1 HIS 1 HD1 HIS 1 2.573 3.773 -5.073
8 HD2 HIS 1 HD2 HIS 1 3.845 1.129 -8.015
9 HE1 HIS 1 HE1 HIS 1 1.454 4.536 -7.192
10 HE2 HIS 1 HE2 HIS 1 2.308 2.974 -8.975
11 H ARG 2 HN ARG 2 4.825 0.217 -3.060
12 HA ARG 2 HA ARG 2 4.275 -0.661 -1.034
13 HB2 ARG 2 HB2 ARG 2 6.366 0.693 -0.506
14 HB3 ARG 2 HB1 ARG 2 5.289 1.919 0.148
15 HG2 ARG 2 HG2 ARG 2 4.876 0.750 2.016
16 HG3 ARG 2 HG1 ARG 2 4.824 -0.800 1.158
17 HD2 ARG 2 HD2 ARG 2 7.193 -0.969 1.156
18 HD3 ARG 2 HD1 ARG 2 7.382 0.699 1.695
19 HE ARG 2 HE ARG 2 6.834 -1.607 3.329
20 HH11 ARG 2 HH11 ARG 2 6.625 1.871 3.108
21 HH12 ARG 2 HH12 ARG 2 6.584 2.101 4.824
22 HH21 ARG 2 HH21 ARG 2 6.780 -1.304 5.585
23 HH22 ARG 2 HH22 ARG 2 6.672 0.300 6.230
24 H PHE 3 HN PHE 3 2.143 0.576 -2.339
25 HA PHE 3 HA PHE 3 0.737 2.245 -0.477
26 HB2 PHE 3 HB2 PHE 3 -1.118 1.932 -2.205
27 HB3 PHE 3 HB1 PHE 3 0.345 2.763 -2.735
28 HD1 PHE 3 HD1 PHE 3 -1.660 -0.294 -3.015
29 HD2 PHE 3 HD2 PHE 3 1.820 1.763 -4.346
30 HE1 PHE 3 HE1 PHE 3 -1.442 -1.879 -4.882
31 HE2 PHE 3 HE2 PHE 3 2.043 0.181 -6.216
32 HZ PHE 3 HZ PHE 3 0.411 -1.643 -6.486
33 H LEU 4 HN LEU 4 0.470 0.985 1.366
34 HA LEU 4 HA LEU 4 -0.574 -1.636 1.353
35 HB2 LEU 4 HB2 LEU 4 -0.541 0.412 3.553
36 HB3 LEU 4 HB1 LEU 4 -0.907 -1.291 3.765
37 HG LEU 4 HG LEU 4 1.519 -1.417 2.527
38 HD11 LEU 4 HD11 LEU 4 1.339 1.232 3.095
39 HD12 LEU 4 HD12 LEU 4 2.843 0.335 2.894
40 HD13 LEU 4 HD13 LEU 4 2.193 0.616 4.509
41 HD21 LEU 4 HD21 LEU 4 0.556 -1.582 5.313
42 HD22 LEU 4 HD22 LEU 4 2.301 -1.450 5.096
43 HD23 LEU 4 HD23 LEU 4 1.416 -2.772 4.336
44 H ARG 5 HN ARG 5 -2.594 -2.158 0.723
45 HA ARG 5 HA ARG 5 -4.730 -0.293 0.722
46 HB2 ARG 5 HB2 ARG 5 -4.357 -3.142 0.089
47 HB3 ARG 5 HB1 ARG 5 -5.985 -2.659 0.545
48 HG2 ARG 5 HG2 ARG 5 -5.948 -2.415 -1.746
49 HG3 ARG 5 HG1 ARG 5 -5.663 -0.795 -1.148
50 HD2 ARG 5 HD2 ARG 5 -3.146 -1.522 -1.304
51 HD3 ARG 5 HD1 ARG 5 -3.786 -2.664 -2.490
52 HE ARG 5 HE ARG 5 -3.557 0.199 -2.773
53 HH11 ARG 5 HH11 ARG 5 -5.110 -2.704 -3.937
54 HH12 ARG 5 HH12 ARG 5 -5.484 -2.030 -5.487
55 HH21 ARG 5 HH21 ARG 5 -4.051 1.085 -4.811
56 HH22 ARG 5 HH22 ARG 5 -4.883 0.120 -5.984
57 H HIS 6 HN HIS 6 -4.958 0.524 2.776
58 HA HIS 6 HA HIS 6 -6.524 -0.909 4.632
59 HB2 HIS 6 HB2 HIS 6 -4.489 -2.141 5.079
60 HB3 HIS 6 HB1 HIS 6 -3.559 -0.645 5.254
61 HD1 HIS 6 HD1 HIS 6 -4.184 -3.091 7.368
62 HD2 HIS 6 HD2 HIS 6 -5.619 0.807 7.450
63 HE1 HIS 6 HE1 HIS 6 -4.798 -2.649 9.765
64 HE2 HIS 6 HE2 HIS 6 -5.580 -0.255 9.804
Start of MODEL 14
1 H1 HIS 1 HT1 HIS 1 6.434 1.398 -4.594
2 H2 HIS 1 HT2 HIS 1 7.142 2.544 -3.530
3 H3 HIS 1 HT3 HIS 1 6.769 2.986 -5.147
4 HA HIS 1 HA HIS 1 5.130 3.916 -3.838
5 HB2 HIS 1 HB2 HIS 1 4.654 2.012 -5.815
6 HB3 HIS 1 HB1 HIS 1 3.515 1.593 -4.540
7 HD1 HIS 1 HD1 HIS 1 2.264 3.995 -3.601
8 HD2 HIS 1 HD2 HIS 1 3.526 3.729 -7.551
9 HE1 HIS 1 HE1 HIS 1 0.946 5.737 -4.847
10 HE2 HIS 1 HE2 HIS 1 1.788 5.615 -7.218
11 H ARG 2 HN ARG 2 4.588 0.432 -3.323
12 HA ARG 2 HA ARG 2 4.055 -0.771 -1.468
13 HB2 ARG 2 HB2 ARG 2 6.226 0.035 -0.654
14 HB3 ARG 2 HB1 ARG 2 5.454 1.481 -0.017
15 HG2 ARG 2 HG2 ARG 2 4.486 0.368 1.732
16 HG3 ARG 2 HG1 ARG 2 4.471 -1.184 0.879
17 HD2 ARG 2 HD2 ARG 2 7.176 -0.352 1.178
18 HD3 ARG 2 HD1 ARG 2 6.379 -0.194 2.742
19 HE ARG 2 HE ARG 2 7.005 -2.630 1.352
20 HH11 ARG 2 HH11 ARG 2 4.927 -1.148 3.732
21 HH12 ARG 2 HH12 ARG 2 4.570 -2.641 4.533
22 HH21 ARG 2 HH21 ARG 2 6.536 -4.595 2.403
23 HH22 ARG 2 HH22 ARG 2 5.484 -4.598 3.779
24 H PHE 3 HN PHE 3 1.960 0.595 -2.432
25 HA PHE 3 HA PHE 3 0.725 2.196 -0.397
26 HB2 PHE 3 HB2 PHE 3 -1.233 2.048 -2.035
27 HB3 PHE 3 HB1 PHE 3 0.225 2.872 -2.586
28 HD1 PHE 3 HD1 PHE 3 -1.878 -0.108 -2.957
29 HD2 PHE 3 HD2 PHE 3 1.580 1.950 -4.335
30 HE1 PHE 3 HE1 PHE 3 -1.801 -1.570 -4.933
31 HE2 PHE 3 HE2 PHE 3 1.665 0.492 -6.314
32 HZ PHE 3 HZ PHE 3 -0.027 -1.271 -6.616
33 H LEU 4 HN LEU 4 0.507 0.838 1.378
34 HA LEU 4 HA LEU 4 -0.594 -1.748 1.306
35 HB2 LEU 4 HB2 LEU 4 -0.555 0.216 3.587
36 HB3 LEU 4 HB1 LEU 4 -0.852 -1.506 3.724
37 HG LEU 4 HG LEU 4 1.540 -1.573 2.497
38 HD11 LEU 4 HD11 LEU 4 2.683 0.312 2.564
39 HD12 LEU 4 HD12 LEU 4 2.429 0.450 4.304
40 HD13 LEU 4 HD13 LEU 4 1.252 1.134 3.183
41 HD21 LEU 4 HD21 LEU 4 2.296 -2.451 4.445
42 HD22 LEU 4 HD22 LEU 4 0.584 -2.373 4.863
43 HD23 LEU 4 HD23 LEU 4 1.685 -1.111 5.415
44 H ARG 5 HN ARG 5 -2.629 -2.274 0.762
45 HA ARG 5 HA ARG 5 -4.747 -0.410 0.715
46 HB2 ARG 5 HB2 ARG 5 -4.428 -3.320 0.321
47 HB3 ARG 5 HB1 ARG 5 -6.043 -2.734 0.687
48 HG2 ARG 5 HG2 ARG 5 -5.967 -2.686 -1.607
49 HG3 ARG 5 HG1 ARG 5 -5.582 -1.038 -1.159
50 HD2 ARG 5 HD2 ARG 5 -3.153 -1.679 -1.289
51 HD3 ARG 5 HD1 ARG 5 -3.682 -3.186 -2.041
52 HE ARG 5 HE ARG 5 -3.775 -0.520 -3.208
53 HH11 ARG 5 HH11 ARG 5 -4.625 -3.898 -3.486
54 HH12 ARG 5 HH12 ARG 5 -4.879 -3.818 -5.196
55 HH21 ARG 5 HH21 ARG 5 -4.114 -0.419 -5.455
56 HH22 ARG 5 HH22 ARG 5 -4.591 -1.846 -6.313
57 H HIS 6 HN HIS 6 -4.923 0.546 2.716
58 HA HIS 6 HA HIS 6 -6.469 -0.738 4.694
59 HB2 HIS 6 HB2 HIS 6 -4.456 -1.977 5.186
60 HB3 HIS 6 HB1 HIS 6 -3.484 -0.497 5.222
61 HD1 HIS 6 HD1 HIS 6 -4.072 -2.753 7.532
62 HD2 HIS 6 HD2 HIS 6 -5.470 1.155 7.363
63 HE1 HIS 6 HE1 HIS 6 -4.607 -2.126 9.907
64 HE2 HIS 6 HE2 HIS 6 -5.362 0.274 9.789
Start of MODEL 15
1 H1 HIS 1 HT1 HIS 1 6.351 2.670 -5.309
2 H2 HIS 1 HT2 HIS 1 6.801 1.945 -3.821
3 H3 HIS 1 HT3 HIS 1 5.656 3.224 -3.844
4 HA HIS 1 HA HIS 1 4.053 1.930 -4.854
5 HB2 HIS 1 HB2 HIS 1 6.284 -0.080 -5.237
6 HB3 HIS 1 HB1 HIS 1 4.591 -0.391 -5.606
7 HD1 HIS 1 HD1 HIS 1 3.616 1.674 -7.324
8 HD2 HIS 1 HD2 HIS 1 7.628 0.603 -7.465
9 HE1 HIS 1 HE1 HIS 1 4.444 2.462 -9.564
10 HE2 HIS 1 HE2 HIS 1 6.854 1.734 -9.658
11 H ARG 2 HN ARG 2 4.855 2.462 -2.199
12 HA ARG 2 HA ARG 2 4.375 -0.095 -0.832
13 HB2 ARG 2 HB2 ARG 2 6.400 1.153 -0.156
14 HB3 ARG 2 HB1 ARG 2 5.388 2.512 0.314
15 HG2 ARG 2 HG2 ARG 2 4.618 1.476 2.193
16 HG3 ARG 2 HG1 ARG 2 4.818 -0.148 1.514
17 HD2 ARG 2 HD2 ARG 2 6.995 -0.285 2.141
18 HD3 ARG 2 HD1 ARG 2 7.283 1.440 1.919
19 HE ARG 2 HE ARG 2 6.449 0.113 4.332
20 HH11 ARG 2 HH11 ARG 2 6.524 3.145 2.605
21 HH12 ARG 2 HH12 ARG 2 6.381 4.107 4.037
22 HH21 ARG 2 HH21 ARG 2 6.261 1.377 6.216
23 HH22 ARG 2 HH22 ARG 2 6.231 3.104 6.087
24 H PHE 3 HN PHE 3 2.227 1.188 -2.123
25 HA PHE 3 HA PHE 3 0.719 2.640 -0.160
26 HB2 PHE 3 HB2 PHE 3 -1.078 2.432 -1.958
27 HB3 PHE 3 HB1 PHE 3 0.373 3.342 -2.380
28 HD1 PHE 3 HD1 PHE 3 -1.559 0.292 -2.982
29 HD2 PHE 3 HD2 PHE 3 1.930 2.499 -4.014
30 HE1 PHE 3 HE1 PHE 3 -1.257 -1.123 -4.971
31 HE2 PHE 3 HE2 PHE 3 2.238 1.086 -6.005
32 HZ PHE 3 HZ PHE 3 0.643 -0.727 -6.486
33 H LEU 4 HN LEU 4 0.455 1.202 1.553
34 HA LEU 4 HA LEU 4 -0.498 -1.438 1.254
35 HB2 LEU 4 HB2 LEU 4 -0.530 0.385 3.643
36 HB3 LEU 4 HB1 LEU 4 -0.898 -1.330 3.691
37 HG LEU 4 HG LEU 4 1.558 -1.291 2.462
38 HD11 LEU 4 HD11 LEU 4 1.898 1.042 2.822
39 HD12 LEU 4 HD12 LEU 4 2.969 0.143 3.896
40 HD13 LEU 4 HD13 LEU 4 1.500 0.886 4.533
41 HD21 LEU 4 HD21 LEU 4 0.594 -1.789 5.231
42 HD22 LEU 4 HD22 LEU 4 2.334 -1.763 4.942
43 HD23 LEU 4 HD23 LEU 4 1.311 -2.902 4.065
44 H ARG 5 HN ARG 5 -2.486 -1.912 0.485
45 HA ARG 5 HA ARG 5 -4.679 -0.122 0.701
46 HB2 ARG 5 HB2 ARG 5 -4.201 -2.821 -0.355
47 HB3 ARG 5 HB1 ARG 5 -5.850 -2.481 0.153
48 HG2 ARG 5 HG2 ARG 5 -5.778 -1.894 -2.086
49 HG3 ARG 5 HG1 ARG 5 -5.633 -0.379 -1.225
50 HD2 ARG 5 HD2 ARG 5 -3.046 -0.980 -1.427
51 HD3 ARG 5 HD1 ARG 5 -3.642 -1.813 -2.867
52 HE ARG 5 HE ARG 5 -3.417 1.017 -2.477
53 HH11 ARG 5 HH11 ARG 5 -5.150 -1.480 -4.192
54 HH12 ARG 5 HH12 ARG 5 -5.600 -0.441 -5.502
55 HH21 ARG 5 HH21 ARG 5 -4.009 2.385 -4.199
56 HH22 ARG 5 HH22 ARG 5 -4.953 1.753 -5.507
57 H HIS 6 HN HIS 6 -4.971 0.375 2.846
58 HA HIS 6 HA HIS 6 -6.515 -1.379 4.434
59 HB2 HIS 6 HB2 HIS 6 -4.422 -2.558 4.752
60 HB3 HIS 6 HB1 HIS 6 -3.584 -1.058 5.176
61 HD1 HIS 6 HD1 HIS 6 -4.135 -3.824 6.883
62 HD2 HIS 6 HD2 HIS 6 -5.764 -0.052 7.494
63 HE1 HIS 6 HE1 HIS 6 -4.830 -3.774 9.298
64 HE2 HIS 6 HE2 HIS 6 -5.729 -1.450 9.666
Start of MODEL 16
1 H1 HIS 1 HT1 HIS 1 7.065 2.426 -5.588
2 H2 HIS 1 HT2 HIS 1 6.585 0.780 -5.520
3 H3 HIS 1 HT3 HIS 1 7.470 1.473 -4.223
4 HA HIS 1 HA HIS 1 5.583 3.068 -3.989
5 HB2 HIS 1 HB2 HIS 1 4.665 1.262 -6.127
6 HB3 HIS 1 HB1 HIS 1 3.484 1.539 -4.852
7 HD1 HIS 1 HD1 HIS 1 4.155 4.534 -4.304
8 HD2 HIS 1 HD2 HIS 1 3.585 2.867 -8.067
9 HE1 HIS 1 HE1 HIS 1 3.499 6.449 -5.795
10 HE2 HIS 1 HE2 HIS 1 3.080 5.403 -8.048
11 H ARG 2 HN ARG 2 4.218 2.660 -2.216
12 HA ARG 2 HA ARG 2 4.133 -0.056 -1.154
13 HB2 ARG 2 HB2 ARG 2 6.187 0.937 -0.229
14 HB3 ARG 2 HB1 ARG 2 5.247 2.278 0.410
15 HG2 ARG 2 HG2 ARG 2 4.316 1.016 2.081
16 HG3 ARG 2 HG1 ARG 2 4.515 -0.504 1.191
17 HD2 ARG 2 HD2 ARG 2 6.637 -0.801 1.917
18 HD3 ARG 2 HD1 ARG 2 6.999 0.924 1.902
19 HE ARG 2 HE ARG 2 5.174 0.181 3.982
20 HH11 ARG 2 HH11 ARG 2 8.546 0.380 3.103
21 HH12 ARG 2 HH12 ARG 2 9.096 0.480 4.742
22 HH21 ARG 2 HH21 ARG 2 5.896 0.312 6.138
23 HH22 ARG 2 HH22 ARG 2 7.593 0.440 6.465
24 H PHE 3 HN PHE 3 1.981 1.205 -2.204
25 HA PHE 3 HA PHE 3 0.526 2.609 -0.168
26 HB2 PHE 3 HB2 PHE 3 -1.329 2.407 -1.913
27 HB3 PHE 3 HB1 PHE 3 0.094 3.350 -2.356
28 HD1 PHE 3 HD1 PHE 3 -1.778 0.253 -2.951
29 HD2 PHE 3 HD2 PHE 3 1.587 2.600 -4.080
30 HE1 PHE 3 HE1 PHE 3 -1.515 -1.109 -4.981
31 HE2 PHE 3 HE2 PHE 3 1.856 1.241 -6.113
32 HZ PHE 3 HZ PHE 3 0.303 -0.616 -6.566
33 H LEU 4 HN LEU 4 0.330 1.143 1.529
34 HA LEU 4 HA LEU 4 -0.618 -1.498 1.220
35 HB2 LEU 4 HB2 LEU 4 -0.558 0.290 3.636
36 HB3 LEU 4 HB1 LEU 4 -0.932 -1.424 3.676
37 HG LEU 4 HG LEU 4 1.473 -1.370 2.345
38 HD11 LEU 4 HD11 LEU 4 1.797 0.973 2.766
39 HD12 LEU 4 HD12 LEU 4 2.955 0.031 3.705
40 HD13 LEU 4 HD13 LEU 4 1.541 0.731 4.494
41 HD21 LEU 4 HD21 LEU 4 2.419 -2.115 4.554
42 HD22 LEU 4 HD22 LEU 4 0.983 -2.987 4.016
43 HD23 LEU 4 HD23 LEU 4 0.847 -1.749 5.265
44 H ARG 5 HN ARG 5 -2.631 -1.974 0.520
45 HA ARG 5 HA ARG 5 -4.819 -0.201 0.802
46 HB2 ARG 5 HB2 ARG 5 -4.379 -2.939 -0.193
47 HB3 ARG 5 HB1 ARG 5 -6.015 -2.547 0.318
48 HG2 ARG 5 HG2 ARG 5 -5.993 -2.006 -1.922
49 HG3 ARG 5 HG1 ARG 5 -5.715 -0.472 -1.127
50 HD2 ARG 5 HD2 ARG 5 -3.205 -1.107 -1.375
51 HD3 ARG 5 HD1 ARG 5 -3.802 -2.172 -2.649
52 HE ARG 5 HE ARG 5 -3.753 0.735 -2.673
53 HH11 ARG 5 HH11 ARG 5 -4.879 -2.197 -4.209
54 HH12 ARG 5 HH12 ARG 5 -5.166 -1.430 -5.734
55 HH21 ARG 5 HH21 ARG 5 -4.133 1.736 -4.677
56 HH22 ARG 5 HH22 ARG 5 -4.744 0.801 -6.000
57 H HIS 6 HN HIS 6 -5.040 0.330 2.947
58 HA HIS 6 HA HIS 6 -6.534 -1.388 4.613
59 HB2 HIS 6 HB2 HIS 6 -4.447 -2.586 4.880
60 HB3 HIS 6 HB1 HIS 6 -3.574 -1.090 5.244
61 HD1 HIS 6 HD1 HIS 6 -4.070 -3.809 7.028
62 HD2 HIS 6 HD2 HIS 6 -5.677 -0.023 7.622
63 HE1 HIS 6 HE1 HIS 6 -4.682 -3.711 9.463
64 HE2 HIS 6 HE2 HIS 6 -5.581 -1.385 9.815
Start of MODEL 17
1 H1 HIS 1 HT1 HIS 1 6.976 2.775 -3.555
2 H2 HIS 1 HT2 HIS 1 6.686 2.950 -5.238
3 H3 HIS 1 HT3 HIS 1 6.654 1.393 -4.516
4 HA HIS 1 HA HIS 1 4.738 3.592 -4.267
5 HB2 HIS 1 HB2 HIS 1 4.940 1.080 -5.662
6 HB3 HIS 1 HB1 HIS 1 3.567 1.035 -4.561
7 HD1 HIS 1 HD1 HIS 1 2.946 4.170 -4.944
8 HD2 HIS 1 HD2 HIS 1 3.340 1.307 -7.930
9 HE1 HIS 1 HE1 HIS 1 1.681 5.080 -6.918
10 HE2 HIS 1 HE2 HIS 1 2.007 3.370 -8.740
11 H ARG 2 HN ARG 2 4.746 0.222 -3.157
12 HA ARG 2 HA ARG 2 4.190 -0.723 -1.164
13 HB2 ARG 2 HB2 ARG 2 6.326 0.325 -0.505
14 HB3 ARG 2 HB1 ARG 2 5.456 1.778 -0.033
15 HG2 ARG 2 HG2 ARG 2 4.578 0.814 1.851
16 HG3 ARG 2 HG1 ARG 2 4.675 -0.826 1.186
17 HD2 ARG 2 HD2 ARG 2 7.314 0.082 1.296
18 HD3 ARG 2 HD1 ARG 2 6.579 0.627 2.803
19 HE ARG 2 HE ARG 2 5.798 -1.954 2.644
20 HH11 ARG 2 HH11 ARG 2 8.909 -0.389 2.406
21 HH12 ARG 2 HH12 ARG 2 9.779 -1.746 3.038
22 HH21 ARG 2 HH21 ARG 2 6.942 -3.741 3.473
23 HH22 ARG 2 HH22 ARG 2 8.663 -3.648 3.643
24 H PHE 3 HN PHE 3 2.074 0.552 -2.358
25 HA PHE 3 HA PHE 3 0.761 2.269 -0.471
26 HB2 PHE 3 HB2 PHE 3 -1.148 1.979 -2.148
27 HB3 PHE 3 HB1 PHE 3 0.314 2.781 -2.719
28 HD1 PHE 3 HD1 PHE 3 -1.748 -0.242 -2.932
29 HD2 PHE 3 HD2 PHE 3 1.731 1.751 -4.362
30 HE1 PHE 3 HE1 PHE 3 -1.602 -1.840 -4.795
31 HE2 PHE 3 HE2 PHE 3 1.881 0.155 -6.228
32 HZ PHE 3 HZ PHE 3 0.213 -1.643 -6.447
33 H LEU 4 HN LEU 4 0.515 1.029 1.389
34 HA LEU 4 HA LEU 4 -0.534 -1.574 1.463
35 HB2 LEU 4 HB2 LEU 4 -0.546 0.566 3.575
36 HB3 LEU 4 HB1 LEU 4 -0.932 -1.122 3.860
37 HG LEU 4 HG LEU 4 1.520 -1.320 2.674
38 HD11 LEU 4 HD11 LEU 4 1.343 1.354 3.144
39 HD12 LEU 4 HD12 LEU 4 2.843 0.441 2.989
40 HD13 LEU 4 HD13 LEU 4 2.178 0.780 4.588
41 HD21 LEU 4 HD21 LEU 4 2.301 -1.346 5.194
42 HD22 LEU 4 HD22 LEU 4 1.244 -2.603 4.550
43 HD23 LEU 4 HD23 LEU 4 0.564 -1.275 5.492
44 H ARG 5 HN ARG 5 -2.529 -2.115 0.762
45 HA ARG 5 HA ARG 5 -4.691 -0.272 0.733
46 HB2 ARG 5 HB2 ARG 5 -4.254 -3.073 0.004
47 HB3 ARG 5 HB1 ARG 5 -5.892 -2.686 0.518
48 HG2 ARG 5 HG2 ARG 5 -5.834 -2.385 -1.796
49 HG3 ARG 5 HG1 ARG 5 -5.789 -0.785 -1.096
50 HD2 ARG 5 HD2 ARG 5 -3.168 -1.237 -1.249
51 HD3 ARG 5 HD1 ARG 5 -3.708 -2.248 -2.594
52 HE ARG 5 HE ARG 5 -3.642 0.609 -2.506
53 HH11 ARG 5 HH11 ARG 5 -5.291 -2.131 -3.902
54 HH12 ARG 5 HH12 ARG 5 -5.831 -1.255 -5.294
55 HH21 ARG 5 HH21 ARG 5 -4.352 1.764 -4.337
56 HH22 ARG 5 HH22 ARG 5 -5.298 0.957 -5.542
57 H HIS 6 HN HIS 6 -4.972 0.508 2.793
58 HA HIS 6 HA HIS 6 -6.545 -0.997 4.595
59 HB2 HIS 6 HB2 HIS 6 -4.470 -2.156 5.068
60 HB3 HIS 6 HB1 HIS 6 -3.610 -0.626 5.297
61 HD1 HIS 6 HD1 HIS 6 -4.206 -3.140 7.347
62 HD2 HIS 6 HD2 HIS 6 -5.779 0.704 7.458
63 HE1 HIS 6 HE1 HIS 6 -4.909 -2.767 9.732
64 HE2 HIS 6 HE2 HIS 6 -5.925 -0.463 9.757
Start of MODEL 18
1 H1 HIS 1 HT1 HIS 1 6.657 1.409 -4.364
2 H2 HIS 1 HT2 HIS 1 7.094 2.815 -3.483
3 H3 HIS 1 HT3 HIS 1 6.787 2.917 -5.168
4 HA HIS 1 HA HIS 1 4.935 3.773 -4.089
5 HB2 HIS 1 HB2 HIS 1 4.916 1.505 -5.761
6 HB3 HIS 1 HB1 HIS 1 3.668 1.219 -4.554
7 HD1 HIS 1 HD1 HIS 1 2.239 3.738 -4.214
8 HD2 HIS 1 HD2 HIS 1 3.774 2.640 -7.916
9 HE1 HIS 1 HE1 HIS 1 0.926 5.058 -5.904
10 HE2 HIS 1 HE2 HIS 1 1.934 4.445 -8.130
11 H ARG 2 HN ARG 2 4.772 0.342 -3.160
12 HA ARG 2 HA ARG 2 4.203 -0.683 -1.211
13 HB2 ARG 2 HB2 ARG 2 6.292 0.538 -0.489
14 HB3 ARG 2 HB1 ARG 2 5.248 1.796 0.158
15 HG2 ARG 2 HG2 ARG 2 4.616 0.555 1.935
16 HG3 ARG 2 HG1 ARG 2 4.667 -0.967 1.028
17 HD2 ARG 2 HD2 ARG 2 7.129 -0.892 1.104
18 HD3 ARG 2 HD1 ARG 2 7.041 0.583 2.065
19 HE ARG 2 HE ARG 2 5.536 -1.362 3.370
20 HH11 ARG 2 HH11 ARG 2 8.866 -0.782 2.503
21 HH12 ARG 2 HH12 ARG 2 9.502 -1.664 3.851
22 HH21 ARG 2 HH21 ARG 2 6.370 -2.522 5.144
23 HH22 ARG 2 HH22 ARG 2 8.085 -2.652 5.350
24 H PHE 3 HN PHE 3 2.075 0.461 -2.420
25 HA PHE 3 HA PHE 3 0.646 2.159 -0.603
26 HB2 PHE 3 HB2 PHE 3 -1.210 1.765 -2.304
27 HB3 PHE 3 HB1 PHE 3 0.237 2.591 -2.881
28 HD1 PHE 3 HD1 PHE 3 -1.753 -0.479 -3.038
29 HD2 PHE 3 HD2 PHE 3 1.721 1.529 -4.453
30 HE1 PHE 3 HE1 PHE 3 -1.539 -2.133 -4.845
31 HE2 PHE 3 HE2 PHE 3 1.942 -0.122 -6.263
32 HZ PHE 3 HZ PHE 3 0.310 -1.955 -6.461
33 H LEU 4 HN LEU 4 0.413 0.948 1.282
34 HA LEU 4 HA LEU 4 -0.616 -1.689 1.319
35 HB2 LEU 4 HB2 LEU 4 -0.569 0.347 3.531
36 HB3 LEU 4 HB1 LEU 4 -0.827 -1.376 3.724
37 HG LEU 4 HG LEU 4 1.550 -1.403 2.444
38 HD11 LEU 4 HD11 LEU 4 2.707 0.476 2.552
39 HD12 LEU 4 HD12 LEU 4 2.330 0.691 4.262
40 HD13 LEU 4 HD13 LEU 4 1.216 1.285 3.031
41 HD21 LEU 4 HD21 LEU 4 2.429 -1.259 4.981
42 HD22 LEU 4 HD22 LEU 4 1.597 -2.665 4.318
43 HD23 LEU 4 HD23 LEU 4 0.703 -1.480 5.269
44 H ARG 5 HN ARG 5 -2.657 -2.175 0.708
45 HA ARG 5 HA ARG 5 -4.773 -0.299 0.762
46 HB2 ARG 5 HB2 ARG 5 -4.446 -3.156 0.153
47 HB3 ARG 5 HB1 ARG 5 -6.056 -2.656 0.654
48 HG2 ARG 5 HG2 ARG 5 -6.062 -2.449 -1.651
49 HG3 ARG 5 HG1 ARG 5 -5.799 -0.822 -1.065
50 HD2 ARG 5 HD2 ARG 5 -3.256 -1.612 -1.261
51 HD3 ARG 5 HD1 ARG 5 -3.970 -2.615 -2.528
52 HE ARG 5 HE ARG 5 -3.561 0.221 -2.593
53 HH11 ARG 5 HH11 ARG 5 -5.520 -2.390 -3.827
54 HH12 ARG 5 HH12 ARG 5 -5.978 -1.535 -5.261
55 HH21 ARG 5 HH21 ARG 5 -4.164 1.348 -4.478
56 HH22 ARG 5 HH22 ARG 5 -5.208 0.587 -5.631
57 H HIS 6 HN HIS 6 -4.934 0.551 2.807
58 HA HIS 6 HA HIS 6 -6.457 -0.848 4.731
59 HB2 HIS 6 HB2 HIS 6 -4.403 -2.060 5.147
60 HB3 HIS 6 HB1 HIS 6 -3.477 -0.555 5.265
61 HD1 HIS 6 HD1 HIS 6 -4.037 -2.961 7.446
62 HD2 HIS 6 HD2 HIS 6 -5.480 0.934 7.485
63 HE1 HIS 6 HE1 HIS 6 -4.587 -2.471 9.849
64 HE2 HIS 6 HE2 HIS 6 -5.370 -0.077 9.860
Start of MODEL 19
1 H1 HIS 1 HT1 HIS 1 7.420 2.589 -4.311
2 H2 HIS 1 HT2 HIS 1 6.868 2.232 -5.897
3 H3 HIS 1 HT3 HIS 1 7.253 0.958 -4.812
4 HA HIS 1 HA HIS 1 5.155 2.941 -4.281
5 HB2 HIS 1 HB2 HIS 1 5.026 0.293 -5.733
6 HB3 HIS 1 HB1 HIS 1 3.610 1.089 -5.055
7 HD1 HIS 1 HD1 HIS 1 3.797 3.896 -5.936
8 HD2 HIS 1 HD2 HIS 1 4.999 0.763 -8.388
9 HE1 HIS 1 HE1 HIS 1 3.712 4.805 -8.279
10 HE2 HIS 1 HE2 HIS 1 4.344 2.861 -9.752
11 H ARG 2 HN ARG 2 3.717 2.226 -2.619
12 HA ARG 2 HA ARG 2 4.080 -0.164 -1.163
13 HB2 ARG 2 HB2 ARG 2 6.196 0.994 -0.545
14 HB3 ARG 2 HB1 ARG 2 5.242 2.295 0.154
15 HG2 ARG 2 HG2 ARG 2 4.645 1.075 1.973
16 HG3 ARG 2 HG1 ARG 2 4.689 -0.463 1.094
17 HD2 ARG 2 HD2 ARG 2 6.489 -0.284 2.765
18 HD3 ARG 2 HD1 ARG 2 7.108 -0.445 1.123
19 HE ARG 2 HE ARG 2 8.014 1.657 1.284
20 HH11 ARG 2 HH11 ARG 2 5.793 1.163 3.930
21 HH12 ARG 2 HH12 ARG 2 6.261 2.610 4.757
22 HH21 ARG 2 HH21 ARG 2 8.634 3.558 2.374
23 HH22 ARG 2 HH22 ARG 2 7.874 3.969 3.875
24 H PHE 3 HN PHE 3 1.887 1.238 -2.193
25 HA PHE 3 HA PHE 3 0.580 2.630 -0.051
26 HB2 PHE 3 HB2 PHE 3 -1.357 2.562 -1.705
27 HB3 PHE 3 HB1 PHE 3 0.084 3.446 -2.207
28 HD1 PHE 3 HD1 PHE 3 -2.007 0.498 -2.785
29 HD2 PHE 3 HD2 PHE 3 1.481 2.617 -3.992
30 HE1 PHE 3 HE1 PHE 3 -1.917 -0.833 -4.852
31 HE2 PHE 3 HE2 PHE 3 1.577 1.288 -6.060
32 HZ PHE 3 HZ PHE 3 -0.124 -0.440 -6.492
33 H LEU 4 HN LEU 4 0.406 1.125 1.608
34 HA LEU 4 HA LEU 4 -0.576 -1.487 1.326
35 HB2 LEU 4 HB2 LEU 4 -0.590 0.347 3.710
36 HB3 LEU 4 HB1 LEU 4 -0.960 -1.367 3.777
37 HG LEU 4 HG LEU 4 1.475 -1.370 2.529
38 HD11 LEU 4 HD11 LEU 4 1.294 1.202 3.354
39 HD12 LEU 4 HD12 LEU 4 2.804 0.324 3.109
40 HD13 LEU 4 HD13 LEU 4 2.110 0.453 4.727
41 HD21 LEU 4 HD21 LEU 4 1.363 -2.912 4.182
42 HD22 LEU 4 HD22 LEU 4 0.494 -1.836 5.276
43 HD23 LEU 4 HD23 LEU 4 2.240 -1.677 5.086
44 H ARG 5 HN ARG 5 -2.568 -1.978 0.568
45 HA ARG 5 HA ARG 5 -4.777 -0.212 0.787
46 HB2 ARG 5 HB2 ARG 5 -4.277 -2.877 -0.288
47 HB3 ARG 5 HB1 ARG 5 -5.906 -2.644 0.335
48 HG2 ARG 5 HG2 ARG 5 -5.852 -2.083 -1.972
49 HG3 ARG 5 HG1 ARG 5 -6.071 -0.628 -1.035
50 HD2 ARG 5 HD2 ARG 5 -3.375 -0.711 -1.211
51 HD3 ARG 5 HD1 ARG 5 -3.836 -1.439 -2.752
52 HE ARG 5 HE ARG 5 -3.977 1.295 -2.086
53 HH11 ARG 5 HH11 ARG 5 -5.789 -1.179 -3.750
54 HH12 ARG 5 HH12 ARG 5 -6.574 -0.062 -4.816
55 HH21 ARG 5 HH21 ARG 5 -5.009 2.765 -3.486
56 HH22 ARG 5 HH22 ARG 5 -6.131 2.175 -4.666
57 H HIS 6 HN HIS 6 -5.051 0.329 2.918
58 HA HIS 6 HA HIS 6 -6.576 -1.384 4.562
59 HB2 HIS 6 HB2 HIS 6 -4.483 -2.568 4.878
60 HB3 HIS 6 HB1 HIS 6 -3.635 -1.063 5.266
61 HD1 HIS 6 HD1 HIS 6 -4.187 -3.796 7.029
62 HD2 HIS 6 HD2 HIS 6 -5.780 0.001 7.584
63 HE1 HIS 6 HE1 HIS 6 -4.864 -3.696 9.448
64 HE2 HIS 6 HE2 HIS 6 -5.872 -1.408 9.748
Start of MODEL 20
1 H1 HIS 1 HT1 HIS 1 7.204 2.509 -3.659
2 H2 HIS 1 HT2 HIS 1 6.791 2.648 -5.319
3 H3 HIS 1 HT3 HIS 1 6.505 1.178 -4.482
4 HA HIS 1 HA HIS 1 5.182 3.771 -4.073
5 HB2 HIS 1 HB2 HIS 1 4.717 1.731 -5.885
6 HB3 HIS 1 HB1 HIS 1 3.602 1.358 -4.576
7 HD1 HIS 1 HD1 HIS 1 2.249 3.744 -3.787
8 HD2 HIS 1 HD2 HIS 1 3.547 3.323 -7.712
9 HE1 HIS 1 HE1 HIS 1 0.868 5.361 -5.128
10 HE2 HIS 1 HE2 HIS 1 1.735 5.155 -7.485
11 H ARG 2 HN ARG 2 4.667 0.348 -3.222
12 HA ARG 2 HA ARG 2 4.154 -0.680 -1.259
13 HB2 ARG 2 HB2 ARG 2 6.272 0.324 -0.495
14 HB3 ARG 2 HB1 ARG 2 5.403 1.771 -0.003
15 HG2 ARG 2 HG2 ARG 2 4.443 0.748 1.816
16 HG3 ARG 2 HG1 ARG 2 4.584 -0.872 1.111
17 HD2 ARG 2 HD2 ARG 2 7.088 -0.608 1.346
18 HD3 ARG 2 HD1 ARG 2 6.761 0.830 2.311
19 HE ARG 2 HE ARG 2 5.360 -1.490 3.243
20 HH11 ARG 2 HH11 ARG 2 8.399 0.224 3.351
21 HH12 ARG 2 HH12 ARG 2 8.864 -0.443 4.880
22 HH21 ARG 2 HH21 ARG 2 5.971 -2.369 5.254
23 HH22 ARG 2 HH22 ARG 2 7.486 -1.915 5.960
24 H PHE 3 HN PHE 3 2.033 0.500 -2.411
25 HA PHE 3 HA PHE 3 0.678 2.241 -0.576
26 HB2 PHE 3 HB2 PHE 3 -1.224 1.852 -2.242
27 HB3 PHE 3 HB1 PHE 3 0.218 2.675 -2.836
28 HD1 PHE 3 HD1 PHE 3 1.667 1.629 -4.437
29 HD2 PHE 3 HD2 PHE 3 -1.770 -0.402 -2.968
30 HE1 PHE 3 HE1 PHE 3 1.866 -0.014 -6.256
31 HE2 PHE 3 HE2 PHE 3 -1.576 -2.052 -4.782
32 HZ PHE 3 HZ PHE 3 0.245 -1.858 -6.430
33 H LEU 4 HN LEU 4 0.453 1.044 1.326
34 HA LEU 4 HA LEU 4 -0.573 -1.577 1.433
35 HB2 LEU 4 HB2 LEU 4 -0.546 0.568 3.539
36 HB3 LEU 4 HB1 LEU 4 -0.927 -1.119 3.832
37 HG LEU 4 HG LEU 4 1.507 -1.300 2.592
38 HD11 LEU 4 HD11 LEU 4 2.099 0.813 4.544
39 HD12 LEU 4 HD12 LEU 4 1.367 1.342 3.029
40 HD13 LEU 4 HD13 LEU 4 2.873 0.426 3.007
41 HD21 LEU 4 HD21 LEU 4 0.432 -2.096 4.932
42 HD22 LEU 4 HD22 LEU 4 1.613 -0.923 5.514
43 HD23 LEU 4 HD23 LEU 4 2.137 -2.285 4.524
44 H ARG 5 HN ARG 5 -2.582 -2.115 0.770
45 HA ARG 5 HA ARG 5 -4.741 -0.265 0.784
46 HB2 ARG 5 HB2 ARG 5 -4.320 -3.070 0.041
47 HB3 ARG 5 HB1 ARG 5 -5.953 -2.667 0.560
48 HG2 ARG 5 HG2 ARG 5 -5.940 -2.343 -1.738
49 HG3 ARG 5 HG1 ARG 5 -5.789 -0.741 -1.053
50 HD2 ARG 5 HD2 ARG 5 -3.204 -1.329 -1.255
51 HD3 ARG 5 HD1 ARG 5 -3.818 -2.338 -2.569
52 HE ARG 5 HE ARG 5 -3.641 0.525 -2.523
53 HH11 ARG 5 HH11 ARG 5 -5.328 -2.200 -3.903
54 HH12 ARG 5 HH12 ARG 5 -5.819 -1.337 -5.321
55 HH21 ARG 5 HH21 ARG 5 -4.286 1.663 -4.388
56 HH22 ARG 5 HH22 ARG 5 -5.227 0.856 -5.598
57 H HIS 6 HN HIS 6 -4.987 0.500 2.851
58 HA HIS 6 HA HIS 6 -6.525 -1.019 4.674
59 HB2 HIS 6 HB2 HIS 6 -4.433 -2.171 5.098
60 HB3 HIS 6 HB1 HIS 6 -3.579 -0.637 5.323
61 HD1 HIS 6 HD1 HIS 6 -4.138 -3.175 7.362
62 HD2 HIS 6 HD2 HIS 6 -5.702 0.671 7.531
63 HE1 HIS 6 HE1 HIS 6 -4.799 -2.821 9.762
64 HE2 HIS 6 HE2 HIS 6 -5.803 -0.512 9.826