Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
629513 | 6f7o RC | 34215 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 ACE 1 H1 ACE 1 -5.219 0.425 7.780
2 H2 ACE 1 H2 ACE 1 -6.579 1.543 7.509
3 H3 ACE 1 H3 ACE 1 -5.334 1.332 6.253
4 H ASP 2 H ASP 2 -6.404 3.254 8.687
5 HA ASP 2 HA ASP 2 -5.584 5.150 9.644
6 HB2 ASP 2 HB2 ASP 2 -3.163 3.381 10.049
7 HB3 ASP 2 HB3 ASP 2 -3.451 4.908 10.876
8 HA PRO 3 HA PRO 3 -3.255 6.243 5.763
9 HB2 PRO 3 HB2 PRO 3 -4.966 8.205 4.997
10 HB3 PRO 3 HB3 PRO 3 -5.195 6.509 4.561
11 HG2 PRO 3 HG2 PRO 3 -6.488 8.092 6.749
12 HG3 PRO 3 HG3 PRO 3 -7.218 6.929 5.626
13 HD2 PRO 3 HD2 PRO 3 -6.570 6.284 8.175
14 HD3 PRO 3 HD3 PRO 3 -6.500 5.110 6.845
15 H GLN 4 H GLN 4 -4.549 8.011 8.475
16 HA GLN 4 HA GLN 4 -3.407 10.517 8.061
17 HB2 GLN 4 HB2 GLN 4 -3.588 10.820 10.489
18 HB3 GLN 4 HB3 GLN 4 -5.042 10.094 9.820
19 HG2 GLN 4 HG2 GLN 4 -3.741 7.866 10.483
20 HG3 GLN 4 HG3 GLN 4 -3.030 8.964 11.665
21 HE21 GLN 4 HE21 GLN 4 -5.744 7.112 10.806
22 HE22 GLN 4 HE22 GLN 4 -6.767 7.565 12.123
23 H HIS 5 H HIS 5 -2.022 7.560 9.368
24 HA HIS 5 HA HIS 5 0.451 8.825 10.133
25 HB2 HIS 5 HB2 HIS 5 -0.731 6.619 11.039
26 HB3 HIS 5 HB3 HIS 5 0.258 5.869 9.791
27 HD1 HIS 5 HD1 HIS 5 2.922 6.952 9.994
28 HD2 HIS 5 HD2 HIS 5 0.569 6.543 13.394
29 HE1 HIS 5 HE1 HIS 5 4.531 6.923 11.927
30 HN MK8 6 HNA MK8 6 -0.774 7.029 7.289
31 HB MK8 6 HB MK8 6 -0.556 5.690 5.052
32 HBA MK8 6 HBA MK8 6 -1.076 7.325 4.789
33 HD MK8 6 HD MK8 6 -1.202 7.666 2.246
34 HDA MK8 6 HDA MK8 6 -0.058 8.750 3.002
35 HE MK8 6 HE MK8 6 0.369 7.067 0.447
36 HG MK8 6 HG MK8 6 1.452 6.645 3.324
37 HGA MK8 6 HGA MK8 6 0.054 5.704 2.864
38 HB1 MK8 6 HB1 MK8 6 1.503 5.074 6.056
39 HB1A MK8 6 HB1A MK8 6 2.579 6.053 5.059
40 HB1B MK8 6 HB1B MK8 6 2.606 6.200 6.794
41 H ARG 7 H ARG 7 -0.431 9.316 5.870
42 HA ARG 7 HA ARG 7 1.120 11.051 4.333
43 HB2 ARG 7 HB2 ARG 7 -1.320 11.294 5.107
44 HB3 ARG 7 HB3 ARG 7 -0.650 11.981 6.582
45 HG2 ARG 7 HG2 ARG 7 -0.954 13.900 5.432
46 HG3 ARG 7 HG3 ARG 7 0.646 13.488 4.812
47 HD2 ARG 7 HD2 ARG 7 -1.213 12.124 3.202
48 HD3 ARG 7 HD3 ARG 7 -1.833 13.763 3.399
49 HE ARG 7 HE ARG 7 0.750 14.187 2.777
50 HH11 ARG 7 HH11 ARG 7 -1.092 12.378 -0.283
51 HH12 ARG 7 HH12 ARG 7 -1.732 12.228 1.319
52 HH21 ARG 7 HH21 ARG 7 0.805 13.609 -0.652
53 HH22 ARG 7 HH22 ARG 7 1.603 14.392 0.671
54 H LYS 8 H LYS 8 0.963 10.671 7.863
55 HA LYS 8 HA LYS 8 2.737 12.689 8.576
56 HB2 LYS 8 HB2 LYS 8 1.559 11.720 10.348
57 HB3 LYS 8 HB3 LYS 8 1.966 10.083 9.850
58 HG2 LYS 8 HG2 LYS 8 3.125 10.778 11.902
59 HG3 LYS 8 HG3 LYS 8 4.238 10.371 10.596
60 HD2 LYS 8 HD2 LYS 8 5.140 12.405 10.655
61 HD3 LYS 8 HD3 LYS 8 3.554 13.163 10.497
62 HE2 LYS 8 HE2 LYS 8 4.475 13.947 12.534
63 HE3 LYS 8 HE3 LYS 8 3.245 12.762 12.966
64 HZ1 LYS 8 HZ1 LYS 8 5.722 11.463 12.651
65 HZ2 LYS 8 HZ2 LYS 8 4.765 11.591 14.040
66 HZ3 LYS 8 HZ3 LYS 8 5.926 12.776 13.701
67 H LEU 9 H LEU 9 3.406 9.280 7.829
68 HA LEU 9 HA LEU 9 6.214 9.494 8.216
69 HB2 LEU 9 HB2 LEU 9 4.312 7.475 7.294
70 HB3 LEU 9 HB3 LEU 9 5.886 7.377 6.507
71 HG LEU 9 HG LEU 9 5.737 7.509 9.488
72 HD11 LEU 9 HD11 LEU 9 5.406 5.188 9.707
73 HD12 LEU 9 HD12 LEU 9 5.534 4.924 7.968
74 HD13 LEU 9 HD13 LEU 9 4.127 5.756 8.632
75 HD21 LEU 9 HD21 LEU 9 7.790 7.368 7.660
76 HD22 LEU 9 HD22 LEU 9 7.603 5.693 8.184
77 HD23 LEU 9 HD23 LEU 9 7.900 6.962 9.374
78 HN MK8 10 HNA MK8 10 4.099 9.799 5.326
79 HB MK8 10 HB MK8 10 3.301 11.258 3.586
80 HBA MK8 10 HBA MK8 10 4.289 11.585 2.192
81 HD MK8 10 HD MK8 10 1.415 10.166 2.399
82 HDA MK8 10 HDA MK8 10 2.192 10.759 0.952
83 HE MK8 10 HE MK8 10 2.058 8.595 -0.173
84 HG MK8 10 HG MK8 10 4.169 9.295 1.410
85 HGA MK8 10 HGA MK8 10 3.422 8.736 2.896
86 HB1 MK8 10 HB1 MK8 10 5.946 8.692 2.879
87 HB1A MK8 10 HB1A MK8 10 6.516 10.119 1.992
88 HB1B MK8 10 HB1B MK8 10 7.303 9.607 3.479
89 H GLN 11 H GLN 11 4.528 12.368 5.342
90 HA GLN 11 HA GLN 11 5.916 14.678 4.606
91 HB2 GLN 11 HB2 GLN 11 3.810 14.222 6.194
92 HB3 GLN 11 HB3 GLN 11 5.044 14.400 7.435
93 HG2 GLN 11 HG2 GLN 11 5.195 16.485 5.426
94 HG3 GLN 11 HG3 GLN 11 3.625 16.428 6.225
95 HE21 GLN 11 HE21 GLN 11 3.752 16.241 8.653
96 HE22 GLN 11 HE22 GLN 11 4.934 17.218 9.445
97 H ALA 12 H ALA 12 6.868 12.012 6.563
98 HA ALA 12 HA ALA 12 8.925 13.378 8.023
99 HB1 ALA 12 HB1 ALA 12 8.867 10.416 7.577
100 HB2 ALA 12 HB2 ALA 12 9.429 11.322 8.984
101 HB3 ALA 12 HB3 ALA 12 7.702 11.196 8.646
102 H ALA 13 H ALA 13 8.740 11.556 5.027
103 HA ALA 13 HA ALA 13 11.565 11.370 4.638
104 HB1 ALA 13 HB1 ALA 13 10.054 11.228 2.185
105 HB2 ALA 13 HB2 ALA 13 10.990 9.977 3.003
106 HB3 ALA 13 HB3 ALA 13 9.307 10.254 3.450
107 H ARG 14 H ARG 14 12.906 12.600 3.355
108 HA ARG 14 HA ARG 14 11.854 15.246 2.623
109 HB2 ARG 14 HB2 ARG 14 14.122 14.483 4.096
110 HB3 ARG 14 HB3 ARG 14 14.732 15.068 2.555
111 HG2 ARG 14 HG2 ARG 14 13.528 17.166 2.864
112 HG3 ARG 14 HG3 ARG 14 12.892 16.576 4.400
113 HD2 ARG 14 HD2 ARG 14 14.677 17.676 5.241
114 HD3 ARG 14 HD3 ARG 14 15.521 16.190 4.809
115 HE ARG 14 HE ARG 14 15.453 18.133 2.695
116 HH11 ARG 14 HH11 ARG 14 18.646 17.777 5.082
117 HH12 ARG 14 HH12 ARG 14 17.138 17.067 5.548
118 HH21 ARG 14 HH21 ARG 14 18.813 18.918 3.102
119 HH22 ARG 14 HH22 ARG 14 17.434 19.073 2.068
120 HN1 NH2 15 HN1 NH2 15 12.468 16.228 0.638
121 HN2 NH2 15 HN2 NH2 15 12.964 15.275 -0.721
Start of MODEL 2
1 H1 ACE 1 H1 ACE 1 -7.041 1.725 7.588
2 H2 ACE 1 H2 ACE 1 -5.451 0.936 7.457
3 H3 ACE 1 H3 ACE 1 -6.412 0.761 8.943
4 H ASP 2 H ASP 2 -7.217 3.153 9.576
5 HA ASP 2 HA ASP 2 -6.639 5.145 10.515
6 HB2 ASP 2 HB2 ASP 2 -5.168 3.538 11.789
7 HB3 ASP 2 HB3 ASP 2 -3.861 3.965 10.688
8 HA PRO 3 HA PRO 3 -4.800 6.619 6.496
9 HB2 PRO 3 HB2 PRO 3 -6.855 8.283 5.883
10 HB3 PRO 3 HB3 PRO 3 -6.837 6.574 5.436
11 HG2 PRO 3 HG2 PRO 3 -8.211 7.914 7.733
12 HG3 PRO 3 HG3 PRO 3 -8.821 6.654 6.645
13 HD2 PRO 3 HD2 PRO 3 -7.898 6.110 9.132
14 HD3 PRO 3 HD3 PRO 3 -7.732 4.970 7.781
15 H GLN 4 H GLN 4 -3.271 7.616 8.006
16 HA GLN 4 HA GLN 4 -3.374 10.435 7.912
17 HB2 GLN 4 HB2 GLN 4 -4.978 9.880 9.825
18 HB3 GLN 4 HB3 GLN 4 -3.555 9.357 10.718
19 HG2 GLN 4 HG2 GLN 4 -3.296 12.009 9.521
20 HG3 GLN 4 HG3 GLN 4 -4.583 11.878 10.717
21 HE21 GLN 4 HE21 GLN 4 -1.531 12.792 10.389
22 HE22 GLN 4 HE22 GLN 4 -0.903 12.414 11.953
23 H HIS 5 H HIS 5 -2.027 7.606 9.549
24 HA HIS 5 HA HIS 5 0.474 8.818 10.165
25 HB2 HIS 5 HB2 HIS 5 -0.669 6.663 11.138
26 HB3 HIS 5 HB3 HIS 5 0.174 5.858 9.819
27 HD1 HIS 5 HD1 HIS 5 2.327 4.921 10.555
28 HD2 HIS 5 HD2 HIS 5 1.387 8.401 12.620
29 HE1 HIS 5 HE1 HIS 5 4.230 5.287 12.158
30 HN MK8 6 HNA MK8 6 -0.787 7.020 7.368
31 HB MK8 6 HB MK8 6 -0.722 5.772 5.169
32 HBA MK8 6 HBA MK8 6 -1.197 7.431 4.943
33 HD MK8 6 HD MK8 6 -1.268 7.901 2.328
34 HDA MK8 6 HDA MK8 6 0.003 8.814 3.102
35 HE MK8 6 HE MK8 6 0.285 7.083 0.559
36 HG MK8 6 HG MK8 6 1.213 6.494 3.340
37 HGA MK8 6 HGA MK8 6 -0.326 5.789 2.933
38 HB1 MK8 6 HB1 MK8 6 2.561 6.184 6.743
39 HB1A MK8 6 HB1A MK8 6 1.401 5.070 6.049
40 HB1B MK8 6 HB1B MK8 6 2.452 6.035 5.007
41 H ARG 7 H ARG 7 -0.442 9.318 5.903
42 HA ARG 7 HA ARG 7 1.105 11.053 4.358
43 HB2 ARG 7 HB2 ARG 7 -1.340 11.274 5.208
44 HB3 ARG 7 HB3 ARG 7 -0.613 12.040 6.614
45 HG2 ARG 7 HG2 ARG 7 0.597 13.448 4.698
46 HG3 ARG 7 HG3 ARG 7 -0.887 13.022 3.843
47 HD2 ARG 7 HD2 ARG 7 -1.911 13.787 6.211
48 HD3 ARG 7 HD3 ARG 7 -0.468 14.797 6.165
49 HE ARG 7 HE ARG 7 -1.731 15.031 3.697
50 HH11 ARG 7 HH11 ARG 7 -3.370 17.148 6.672
51 HH12 ARG 7 HH12 ARG 7 -2.359 15.789 7.037
52 HH21 ARG 7 HH21 ARG 7 -3.770 17.731 4.495
53 HH22 ARG 7 HH22 ARG 7 -3.061 16.818 3.205
54 H LYS 8 H LYS 8 0.954 10.693 7.892
55 HA LYS 8 HA LYS 8 2.739 12.699 8.595
56 HB2 LYS 8 HB2 LYS 8 1.571 11.734 10.371
57 HB3 LYS 8 HB3 LYS 8 1.971 10.095 9.872
58 HG2 LYS 8 HG2 LYS 8 3.142 10.787 11.919
59 HG3 LYS 8 HG3 LYS 8 4.246 10.377 10.607
60 HD2 LYS 8 HD2 LYS 8 5.137 12.421 10.621
61 HD3 LYS 8 HD3 LYS 8 3.543 13.181 10.552
62 HE2 LYS 8 HE2 LYS 8 4.624 13.909 12.557
63 HE3 LYS 8 HE3 LYS 8 3.334 12.792 13.008
64 HZ1 LYS 8 HZ1 LYS 8 6.251 12.299 12.977
65 HZ2 LYS 8 HZ2 LYS 8 5.131 11.033 13.028
66 HZ3 LYS 8 HZ3 LYS 8 5.179 12.169 14.280
67 H LEU 9 H LEU 9 3.400 9.288 7.846
68 HA LEU 9 HA LEU 9 6.209 9.496 8.220
69 HB2 LEU 9 HB2 LEU 9 4.298 7.481 7.305
70 HB3 LEU 9 HB3 LEU 9 5.869 7.381 6.510
71 HG LEU 9 HG LEU 9 5.736 7.514 9.491
72 HD11 LEU 9 HD11 LEU 9 5.556 5.095 9.613
73 HD12 LEU 9 HD12 LEU 9 5.357 5.003 7.864
74 HD13 LEU 9 HD13 LEU 9 4.122 5.785 8.853
75 HD21 LEU 9 HD21 LEU 9 7.786 6.236 9.321
76 HD22 LEU 9 HD22 LEU 9 7.891 7.680 8.312
77 HD23 LEU 9 HD23 LEU 9 7.590 6.107 7.572
78 HN MK8 10 HNA MK8 10 4.087 9.807 5.325
79 HB MK8 10 HB MK8 10 3.308 11.279 3.569
80 HBA MK8 10 HBA MK8 10 4.306 11.569 2.170
81 HD MK8 10 HD MK8 10 1.435 10.216 2.393
82 HDA MK8 10 HDA MK8 10 2.226 10.723 0.926
83 HE MK8 10 HE MK8 10 2.014 8.534 -0.117
84 HG MK8 10 HG MK8 10 4.176 9.261 1.439
85 HGA MK8 10 HGA MK8 10 3.414 8.743 2.937
86 HB1 MK8 10 HB1 MK8 10 5.982 8.702 2.913
87 HB1A MK8 10 HB1A MK8 10 6.506 10.127 1.997
88 HB1B MK8 10 HB1B MK8 10 7.327 9.668 3.483
89 H GLN 11 H GLN 11 4.519 12.380 5.354
90 HA GLN 11 HA GLN 11 5.910 14.686 4.615
91 HB2 GLN 11 HB2 GLN 11 3.880 14.082 6.379
92 HB3 GLN 11 HB3 GLN 11 5.181 14.591 7.447
93 HG2 GLN 11 HG2 GLN 11 3.675 16.429 6.800
94 HG3 GLN 11 HG3 GLN 11 5.352 16.705 6.328
95 HE21 GLN 11 HE21 GLN 11 2.643 14.911 4.896
96 HE22 GLN 11 HE22 GLN 11 2.725 15.685 3.352
97 H ALA 12 H ALA 12 6.879 12.011 6.550
98 HA ALA 12 HA ALA 12 9.332 13.460 7.316
99 HB1 ALA 12 HB1 ALA 12 7.547 12.424 9.069
100 HB2 ALA 12 HB2 ALA 12 8.654 11.065 8.875
101 HB3 ALA 12 HB3 ALA 12 9.267 12.631 9.405
102 H ALA 13 H ALA 13 9.062 12.203 4.828
103 HA ALA 13 HA ALA 13 10.008 9.552 4.762
104 HB1 ALA 13 HB1 ALA 13 9.333 9.961 2.674
105 HB2 ALA 13 HB2 ALA 13 9.560 11.701 2.850
106 HB3 ALA 13 HB3 ALA 13 10.928 10.673 2.425
107 H ARG 14 H ARG 14 11.978 8.692 4.996
108 HA ARG 14 HA ARG 14 14.349 10.365 4.720
109 HB2 ARG 14 HB2 ARG 14 13.490 10.345 7.153
110 HB3 ARG 14 HB3 ARG 14 14.044 8.677 7.188
111 HG2 ARG 14 HG2 ARG 14 16.211 9.258 7.284
112 HG3 ARG 14 HG3 ARG 14 16.002 10.624 6.186
113 HD2 ARG 14 HD2 ARG 14 14.932 10.690 8.988
114 HD3 ARG 14 HD3 ARG 14 16.608 11.109 8.639
115 HE ARG 14 HE ARG 14 15.201 12.644 6.907
116 HH11 ARG 14 HH11 ARG 14 14.494 13.754 10.687
117 HH12 ARG 14 HH12 ARG 14 15.057 12.150 10.350
118 HH21 ARG 14 HH21 ARG 14 14.154 15.235 8.974
119 HH22 ARG 14 HH22 ARG 14 14.460 14.757 7.337
120 HN1 NH2 15 HN1 NH2 15 13.291 8.256 3.102
121 HN2 NH2 15 HN2 NH2 15 14.413 6.937 3.147
Start of MODEL 3
1 H1 ACE 1 H1 ACE 1 -6.402 0.666 8.388
2 H2 ACE 1 H2 ACE 1 -7.145 1.715 7.158
3 H3 ACE 1 H3 ACE 1 -5.512 1.056 6.896
4 H ASP 2 H ASP 2 -7.423 3.114 9.017
5 HA ASP 2 HA ASP 2 -6.942 5.072 10.078
6 HB2 ASP 2 HB2 ASP 2 -4.572 3.339 10.613
7 HB3 ASP 2 HB3 ASP 2 -4.474 5.040 11.064
8 HA PRO 3 HA PRO 3 -4.748 6.700 6.317
9 HB2 PRO 3 HB2 PRO 3 -6.710 8.452 5.642
10 HB3 PRO 3 HB3 PRO 3 -6.701 6.765 5.109
11 HG2 PRO 3 HG2 PRO 3 -8.208 8.033 7.365
12 HG3 PRO 3 HG3 PRO 3 -8.768 6.846 6.173
13 HD2 PRO 3 HD2 PRO 3 -8.045 6.154 8.689
14 HD3 PRO 3 HD3 PRO 3 -7.810 5.076 7.298
15 H GLN 4 H GLN 4 -3.241 7.652 7.782
16 HA GLN 4 HA GLN 4 -3.368 10.461 7.924
17 HB2 GLN 4 HB2 GLN 4 -4.944 9.626 9.828
18 HB3 GLN 4 HB3 GLN 4 -3.444 9.263 10.671
19 HG2 GLN 4 HG2 GLN 4 -3.678 11.353 11.439
20 HG3 GLN 4 HG3 GLN 4 -2.942 11.785 9.897
21 HE21 GLN 4 HE21 GLN 4 -6.012 11.386 11.564
22 HE22 GLN 4 HE22 GLN 4 -6.898 12.507 10.593
23 H HIS 5 H HIS 5 -2.028 7.647 9.643
24 HA HIS 5 HA HIS 5 0.484 8.826 10.181
25 HB2 HIS 5 HB2 HIS 5 -0.664 6.666 11.151
26 HB3 HIS 5 HB3 HIS 5 0.193 5.866 9.838
27 HD1 HIS 5 HD1 HIS 5 2.287 4.880 10.675
28 HD2 HIS 5 HD2 HIS 5 1.430 8.480 12.563
29 HE1 HIS 5 HE1 HIS 5 4.189 5.271 12.271
30 HN MK8 6 HNA MK8 6 -0.788 7.030 7.387
31 HB MK8 6 HB MK8 6 -0.751 5.797 5.189
32 HBA MK8 6 HBA MK8 6 -1.226 7.459 4.990
33 HD MK8 6 HD MK8 6 -1.296 8.036 2.407
34 HDA MK8 6 HDA MK8 6 0.042 8.862 3.162
35 HE MK8 6 HE MK8 6 0.206 7.145 0.599
36 HG MK8 6 HG MK8 6 1.131 6.468 3.324
37 HGA MK8 6 HGA MK8 6 -0.458 5.869 2.935
38 HB1 MK8 6 HB1 MK8 6 1.373 5.079 6.064
39 HB1A MK8 6 HB1A MK8 6 2.404 6.026 4.983
40 HB1B MK8 6 HB1B MK8 6 2.558 6.191 6.715
41 H ARG 7 H ARG 7 -0.445 9.328 5.924
42 HA ARG 7 HA ARG 7 1.099 11.061 4.375
43 HB2 ARG 7 HB2 ARG 7 -1.316 11.356 5.093
44 HB3 ARG 7 HB3 ARG 7 -0.702 11.916 6.641
45 HG2 ARG 7 HG2 ARG 7 -0.939 13.922 5.625
46 HG3 ARG 7 HG3 ARG 7 0.687 13.539 5.059
47 HD2 ARG 7 HD2 ARG 7 -0.048 13.721 2.970
48 HD3 ARG 7 HD3 ARG 7 -1.081 12.321 3.249
49 HE ARG 7 HE ARG 7 -2.468 14.454 4.271
50 HH11 ARG 7 HH11 ARG 7 -2.311 14.468 0.271
51 HH12 ARG 7 HH12 ARG 7 -1.123 13.593 1.179
52 HH21 ARG 7 HH21 ARG 7 -3.969 15.615 1.360
53 HH22 ARG 7 HH22 ARG 7 -4.039 15.608 3.090
54 H LYS 8 H LYS 8 0.958 10.700 7.909
55 HA LYS 8 HA LYS 8 2.752 12.703 8.606
56 HB2 LYS 8 HB2 LYS 8 1.587 11.739 10.387
57 HB3 LYS 8 HB3 LYS 8 1.982 10.099 9.886
58 HG2 LYS 8 HG2 LYS 8 3.162 10.790 11.930
59 HG3 LYS 8 HG3 LYS 8 4.263 10.380 10.612
60 HD2 LYS 8 HD2 LYS 8 5.119 12.444 10.550
61 HD3 LYS 8 HD3 LYS 8 3.524 13.196 10.631
62 HE2 LYS 8 HE2 LYS 8 4.730 11.945 13.066
63 HE3 LYS 8 HE3 LYS 8 5.222 13.562 12.565
64 HZ1 LYS 8 HZ1 LYS 8 2.755 12.679 13.769
65 HZ2 LYS 8 HZ2 LYS 8 2.540 13.716 12.450
66 HZ3 LYS 8 HZ3 LYS 8 3.474 14.211 13.770
67 H LEU 9 H LEU 9 3.403 9.292 7.854
68 HA LEU 9 HA LEU 9 6.215 9.494 8.217
69 HB2 LEU 9 HB2 LEU 9 4.298 7.484 7.311
70 HB3 LEU 9 HB3 LEU 9 5.863 7.381 6.510
71 HG LEU 9 HG LEU 9 5.742 7.513 9.493
72 HD11 LEU 9 HD11 LEU 9 5.424 5.178 9.703
73 HD12 LEU 9 HD12 LEU 9 5.495 4.939 7.957
74 HD13 LEU 9 HD13 LEU 9 4.116 5.769 8.676
75 HD21 LEU 9 HD21 LEU 9 7.863 7.633 8.076
76 HD22 LEU 9 HD22 LEU 9 7.576 5.929 7.718
77 HD23 LEU 9 HD23 LEU 9 7.830 6.449 9.385
78 HN MK8 10 HNA MK8 10 4.078 9.820 5.338
79 HB MK8 10 HB MK8 10 3.287 11.301 3.586
80 HBA MK8 10 HBA MK8 10 4.277 11.593 2.187
81 HD MK8 10 HD MK8 10 1.403 10.297 2.376
82 HDA MK8 10 HDA MK8 10 2.209 10.764 0.906
83 HE MK8 10 HE MK8 10 1.932 8.581 -0.119
84 HG MK8 10 HG MK8 10 4.129 9.283 1.445
85 HGA MK8 10 HGA MK8 10 3.350 8.775 2.936
86 HB1 MK8 10 HB1 MK8 10 7.290 9.642 3.461
87 HB1A MK8 10 HB1A MK8 10 5.928 8.708 2.894
88 HB1B MK8 10 HB1B MK8 10 6.471 10.130 1.985
89 H GLN 11 H GLN 11 4.519 12.382 5.358
90 HA GLN 11 HA GLN 11 5.911 14.685 4.614
91 HB2 GLN 11 HB2 GLN 11 3.885 14.087 6.386
92 HB3 GLN 11 HB3 GLN 11 5.190 14.591 7.450
93 HG2 GLN 11 HG2 GLN 11 3.686 16.431 6.809
94 HG3 GLN 11 HG3 GLN 11 5.360 16.705 6.330
95 HE21 GLN 11 HE21 GLN 11 4.944 18.097 4.678
96 HE22 GLN 11 HE22 GLN 11 4.132 17.638 3.223
97 H ALA 12 H ALA 12 6.883 12.008 6.546
98 HA ALA 12 HA ALA 12 9.154 13.478 7.665
99 HB1 ALA 12 HB1 ALA 12 9.557 11.296 8.887
100 HB2 ALA 12 HB2 ALA 12 8.078 12.167 9.301
101 HB3 ALA 12 HB3 ALA 12 8.005 10.761 8.238
102 H ALA 13 H ALA 13 9.126 13.055 4.861
103 HA ALA 13 HA ALA 13 11.428 11.239 4.589
104 HB1 ALA 13 HB1 ALA 13 10.680 10.504 2.458
105 HB2 ALA 13 HB2 ALA 13 9.314 10.345 3.565
106 HB3 ALA 13 HB3 ALA 13 9.380 11.697 2.433
107 H ARG 14 H ARG 14 12.886 11.779 2.806
108 HA ARG 14 HA ARG 14 13.579 14.518 2.819
109 HB2 ARG 14 HB2 ARG 14 15.103 12.491 2.460
110 HB3 ARG 14 HB3 ARG 14 14.549 12.513 0.792
111 HG2 ARG 14 HG2 ARG 14 16.667 13.659 0.992
112 HG3 ARG 14 HG3 ARG 14 15.396 14.797 0.548
113 HD2 ARG 14 HD2 ARG 14 15.859 14.469 3.439
114 HD3 ARG 14 HD3 ARG 14 17.180 15.209 2.536
115 HE ARG 14 HE ARG 14 14.792 16.463 1.789
116 HH11 ARG 14 HH11 ARG 14 16.442 17.693 5.223
117 HH12 ARG 14 HH12 ARG 14 16.866 16.146 4.569
118 HH21 ARG 14 HH21 ARG 14 14.942 19.032 4.125
119 HH22 ARG 14 HH22 ARG 14 14.228 18.502 2.640
120 HN1 NH2 15 HN1 NH2 15 12.437 12.436 0.133
121 HN2 NH2 15 HN2 NH2 15 11.748 13.719 -0.804
Start of MODEL 4
1 H1 ACE 1 H1 ACE 1 -7.467 1.404 8.125
2 H2 ACE 1 H2 ACE 1 -5.963 1.279 7.180
3 H3 ACE 1 H3 ACE 1 -6.161 0.323 8.669
4 H ASP 2 H ASP 2 -4.527 2.768 7.479
5 HA ASP 2 HA ASP 2 -4.852 4.692 9.614
6 HB2 ASP 2 HB2 ASP 2 -3.370 2.755 10.460
7 HB3 ASP 2 HB3 ASP 2 -2.152 3.389 9.359
8 HA PRO 3 HA PRO 3 -3.356 6.330 5.519
9 HB2 PRO 3 HB2 PRO 3 -5.283 8.229 5.298
10 HB3 PRO 3 HB3 PRO 3 -5.498 6.571 4.724
11 HG2 PRO 3 HG2 PRO 3 -6.441 7.831 7.269
12 HG3 PRO 3 HG3 PRO 3 -7.305 6.735 6.177
13 HD2 PRO 3 HD2 PRO 3 -6.155 5.890 8.478
14 HD3 PRO 3 HD3 PRO 3 -6.273 4.861 7.038
15 H GLN 4 H GLN 4 -4.582 8.036 8.379
16 HA GLN 4 HA GLN 4 -3.389 10.504 7.998
17 HB2 GLN 4 HB2 GLN 4 -4.498 9.016 10.247
18 HB3 GLN 4 HB3 GLN 4 -3.195 10.093 10.732
19 HG2 GLN 4 HG2 GLN 4 -4.403 11.923 9.492
20 HG3 GLN 4 HG3 GLN 4 -5.763 10.810 9.350
21 HE21 GLN 4 HE21 GLN 4 -7.263 11.134 10.812
22 HE22 GLN 4 HE22 GLN 4 -7.015 11.682 12.431
23 H HIS 5 H HIS 5 -2.039 7.610 9.545
24 HA HIS 5 HA HIS 5 0.463 8.818 10.166
25 HB2 HIS 5 HB2 HIS 5 -0.780 6.534 10.959
26 HB3 HIS 5 HB3 HIS 5 0.401 5.888 9.823
27 HD1 HIS 5 HD1 HIS 5 2.868 7.461 10.385
28 HD2 HIS 5 HD2 HIS 5 0.306 6.209 13.406
29 HE1 HIS 5 HE1 HIS 5 4.259 7.440 12.480
30 HN MK8 6 HNA MK8 6 -0.780 7.006 7.323
31 HB MK8 6 HB MK8 6 -0.576 5.715 5.056
32 HBA MK8 6 HBA MK8 6 -1.030 7.359 4.723
33 HD MK8 6 HD MK8 6 -1.145 7.367 2.122
34 HDA MK8 6 HDA MK8 6 -0.172 8.623 2.857
35 HE MK8 6 HE MK8 6 0.504 6.906 0.399
36 HG MK8 6 HG MK8 6 1.538 6.744 3.392
37 HGA MK8 6 HGA MK8 6 0.285 5.604 2.956
38 HB1 MK8 6 HB1 MK8 6 1.495 5.080 6.022
39 HB1A MK8 6 HB1A MK8 6 2.615 6.105 5.121
40 HB1B MK8 6 HB1B MK8 6 2.552 6.176 6.859
41 H ARG 7 H ARG 7 -0.457 9.328 5.906
42 HA ARG 7 HA ARG 7 1.090 11.062 4.363
43 HB2 ARG 7 HB2 ARG 7 -1.360 11.263 5.279
44 HB3 ARG 7 HB3 ARG 7 -0.587 12.101 6.616
45 HG2 ARG 7 HG2 ARG 7 0.037 13.887 5.320
46 HG3 ARG 7 HG3 ARG 7 0.037 12.943 3.830
47 HD2 ARG 7 HD2 ARG 7 -2.112 13.398 3.419
48 HD3 ARG 7 HD3 ARG 7 -2.583 13.071 5.086
49 HE ARG 7 HE ARG 7 -2.000 15.635 3.916
50 HH11 ARG 7 HH11 ARG 7 -2.422 15.190 7.873
51 HH12 ARG 7 HH12 ARG 7 -2.187 13.797 6.866
52 HH21 ARG 7 HH21 ARG 7 -2.495 17.279 6.939
53 HH22 ARG 7 HH22 ARG 7 -2.312 17.476 5.231
54 H LYS 8 H LYS 8 0.945 10.695 7.897
55 HA LYS 8 HA LYS 8 2.736 12.696 8.600
56 HB2 LYS 8 HB2 LYS 8 1.567 11.731 10.377
57 HB3 LYS 8 HB3 LYS 8 1.963 10.093 9.876
58 HG2 LYS 8 HG2 LYS 8 3.138 10.778 11.920
59 HG3 LYS 8 HG3 LYS 8 4.241 10.368 10.604
60 HD2 LYS 8 HD2 LYS 8 5.135 12.411 10.615
61 HD3 LYS 8 HD3 LYS 8 3.544 13.174 10.560
62 HE2 LYS 8 HE2 LYS 8 3.513 13.552 12.773
63 HE3 LYS 8 HE3 LYS 8 4.229 11.985 13.150
64 HZ1 LYS 8 HZ1 LYS 8 5.480 14.382 13.352
65 HZ2 LYS 8 HZ2 LYS 8 6.064 13.789 11.880
66 HZ3 LYS 8 HZ3 LYS 8 6.250 12.878 13.292
67 H LEU 9 H LEU 9 3.386 9.288 7.841
68 HA LEU 9 HA LEU 9 6.198 9.488 8.212
69 HB2 LEU 9 HB2 LEU 9 4.283 7.479 7.298
70 HB3 LEU 9 HB3 LEU 9 5.850 7.378 6.500
71 HG LEU 9 HG LEU 9 5.725 7.505 9.482
72 HD11 LEU 9 HD11 LEU 9 4.320 5.575 8.060
73 HD12 LEU 9 HD12 LEU 9 4.825 5.490 9.747
74 HD13 LEU 9 HD13 LEU 9 5.843 4.797 8.487
75 HD21 LEU 9 HD21 LEU 9 7.558 5.882 7.757
76 HD22 LEU 9 HD22 LEU 9 7.820 6.500 9.388
77 HD23 LEU 9 HD23 LEU 9 7.838 7.605 8.013
78 HN MK8 10 HNA MK8 10 4.082 9.828 5.301
79 HB MK8 10 HB MK8 10 3.310 11.225 3.553
80 HBA MK8 10 HBA MK8 10 4.299 11.530 2.151
81 HD MK8 10 HD MK8 10 1.460 9.951 2.478
82 HDA MK8 10 HDA MK8 10 2.172 10.631 1.032
83 HE MK8 10 HE MK8 10 2.206 8.456 -0.125
84 HG MK8 10 HG MK8 10 4.234 9.224 1.434
85 HGA MK8 10 HGA MK8 10 3.537 8.675 2.948
86 HB1 MK8 10 HB1 MK8 10 7.412 9.800 3.447
87 HB1A MK8 10 HB1A MK8 10 6.110 8.713 2.969
88 HB1B MK8 10 HB1B MK8 10 6.508 10.127 1.979
89 H GLN 11 H GLN 11 4.510 12.381 5.355
90 HA GLN 11 HA GLN 11 5.902 14.684 4.618
91 HB2 GLN 11 HB2 GLN 11 3.877 14.083 6.386
92 HB3 GLN 11 HB3 GLN 11 5.181 14.587 7.452
93 HG2 GLN 11 HG2 GLN 11 3.678 16.427 6.815
94 HG3 GLN 11 HG3 GLN 11 5.352 16.702 6.337
95 HE21 GLN 11 HE21 GLN 11 5.130 17.979 4.609
96 HE22 GLN 11 HE22 GLN 11 4.245 17.569 3.183
97 H ALA 12 H ALA 12 6.874 12.004 6.547
98 HA ALA 12 HA ALA 12 9.134 13.470 7.684
99 HB1 ALA 12 HB1 ALA 12 7.634 11.801 8.977
100 HB2 ALA 12 HB2 ALA 12 8.604 10.566 8.172
101 HB3 ALA 12 HB3 ALA 12 9.381 11.753 9.218
102 H ALA 13 H ALA 13 9.273 13.255 4.942
103 HA ALA 13 HA ALA 13 10.541 11.045 3.860
104 HB1 ALA 13 HB1 ALA 13 11.718 13.285 2.645
105 HB2 ALA 13 HB2 ALA 13 10.331 12.354 2.081
106 HB3 ALA 13 HB3 ALA 13 10.087 13.771 3.103
107 H ARG 14 H ARG 14 12.280 10.039 4.625
108 HA ARG 14 HA ARG 14 14.404 11.595 5.904
109 HB2 ARG 14 HB2 ARG 14 13.541 9.676 7.148
110 HB3 ARG 14 HB3 ARG 14 13.930 8.610 5.802
111 HG2 ARG 14 HG2 ARG 14 16.284 8.992 6.114
112 HG3 ARG 14 HG3 ARG 14 15.959 10.195 7.362
113 HD2 ARG 14 HD2 ARG 14 14.640 7.692 7.946
114 HD3 ARG 14 HD3 ARG 14 16.375 7.461 7.719
115 HE ARG 14 HE ARG 14 15.984 9.668 9.394
116 HH11 ARG 14 HH11 ARG 14 15.738 6.066 11.121
117 HH12 ARG 14 HH12 ARG 14 15.535 6.216 9.408
118 HH21 ARG 14 HH21 ARG 14 16.146 7.923 12.397
119 HH22 ARG 14 HH22 ARG 14 16.254 9.483 11.652
120 HN1 NH2 15 HN1 NH2 15 13.791 9.432 3.184
121 HN2 NH2 15 HN2 NH2 15 15.328 9.641 2.410
Start of MODEL 5
1 H1 ACE 1 H1 ACE 1 -7.098 1.421 7.413
2 H2 ACE 1 H2 ACE 1 -6.061 1.819 6.023
3 H3 ACE 1 H3 ACE 1 -5.461 0.733 7.301
4 H ASP 2 H ASP 2 -7.380 3.239 8.444
5 HA ASP 2 HA ASP 2 -6.970 5.161 9.594
6 HB2 ASP 2 HB2 ASP 2 -5.729 3.466 10.988
7 HB3 ASP 2 HB3 ASP 2 -4.258 3.946 10.145
8 HA PRO 3 HA PRO 3 -4.529 6.908 6.045
9 HB2 PRO 3 HB2 PRO 3 -6.441 8.682 5.295
10 HB3 PRO 3 HB3 PRO 3 -6.395 7.015 4.710
11 HG2 PRO 3 HG2 PRO 3 -8.053 8.210 6.898
12 HG3 PRO 3 HG3 PRO 3 -8.528 7.061 5.632
13 HD2 PRO 3 HD2 PRO 3 -7.979 6.290 8.168
14 HD3 PRO 3 HD3 PRO 3 -7.649 5.257 6.762
15 H GLN 4 H GLN 4 -3.281 7.678 7.960
16 HA GLN 4 HA GLN 4 -3.410 10.542 8.106
17 HB2 GLN 4 HB2 GLN 4 -4.612 8.946 10.200
18 HB3 GLN 4 HB3 GLN 4 -3.276 9.904 10.830
19 HG2 GLN 4 HG2 GLN 4 -4.483 11.757 10.776
20 HG3 GLN 4 HG3 GLN 4 -4.935 11.489 9.095
21 HE21 GLN 4 HE21 GLN 4 -6.333 12.287 11.733
22 HE22 GLN 4 HE22 GLN 4 -7.779 11.340 11.704
23 H HIS 5 H HIS 5 -2.016 7.557 9.384
24 HA HIS 5 HA HIS 5 0.457 8.823 10.132
25 HB2 HIS 5 HB2 HIS 5 -0.783 6.514 10.900
26 HB3 HIS 5 HB3 HIS 5 0.453 5.896 9.809
27 HD1 HIS 5 HD1 HIS 5 2.977 6.677 10.426
28 HD2 HIS 5 HD2 HIS 5 0.110 7.086 13.405
29 HE1 HIS 5 HE1 HIS 5 4.267 6.915 12.572
30 HN MK8 6 HNA MK8 6 -0.785 7.031 7.329
31 HB MK8 6 HB MK8 6 -0.726 5.775 5.147
32 HBA MK8 6 HBA MK8 6 -1.183 7.438 4.901
33 HD MK8 6 HD MK8 6 -1.252 7.858 2.268
34 HDA MK8 6 HDA MK8 6 -0.003 8.783 3.056
35 HE MK8 6 HE MK8 6 0.325 7.044 0.520
36 HG MK8 6 HG MK8 6 1.227 6.477 3.320
37 HGA MK8 6 HGA MK8 6 -0.306 5.756 2.913
38 HB1 MK8 6 HB1 MK8 6 2.460 6.017 4.984
39 HB1A MK8 6 HB1A MK8 6 2.567 6.188 6.717
40 HB1B MK8 6 HB1B MK8 6 1.406 5.065 6.039
41 H ARG 7 H ARG 7 -0.430 9.312 5.880
42 HA ARG 7 HA ARG 7 1.117 11.052 4.338
43 HB2 ARG 7 HB2 ARG 7 -1.320 11.300 5.091
44 HB3 ARG 7 HB3 ARG 7 -0.670 11.956 6.587
45 HG2 ARG 7 HG2 ARG 7 -0.264 13.938 5.660
46 HG3 ARG 7 HG3 ARG 7 0.470 13.212 4.230
47 HD2 ARG 7 HD2 ARG 7 -1.800 12.731 3.366
48 HD3 ARG 7 HD3 ARG 7 -2.475 13.579 4.756
49 HE ARG 7 HE ARG 7 -0.605 15.144 3.230
50 HH11 ARG 7 HH11 ARG 7 -4.560 15.544 2.732
51 HH12 ARG 7 HH12 ARG 7 -3.928 14.160 3.563
52 HH21 ARG 7 HH21 ARG 7 -3.133 17.142 1.921
53 HH22 ARG 7 HH22 ARG 7 -1.422 16.971 2.135
54 H LYS 8 H LYS 8 0.963 10.666 7.866
55 HA LYS 8 HA LYS 8 2.733 12.689 8.581
56 HB2 LYS 8 HB2 LYS 8 1.550 11.711 10.347
57 HB3 LYS 8 HB3 LYS 8 1.974 10.077 9.855
58 HG2 LYS 8 HG2 LYS 8 3.130 10.741 11.899
59 HG3 LYS 8 HG3 LYS 8 4.263 10.426 10.582
60 HD2 LYS 8 HD2 LYS 8 4.344 12.874 10.147
61 HD3 LYS 8 HD3 LYS 8 3.333 13.121 11.573
62 HE2 LYS 8 HE2 LYS 8 5.712 11.453 12.012
63 HE3 LYS 8 HE3 LYS 8 6.051 13.127 11.579
64 HZ1 LYS 8 HZ1 LYS 8 4.083 12.516 13.681
65 HZ2 LYS 8 HZ2 LYS 8 5.003 13.917 13.456
66 HZ3 LYS 8 HZ3 LYS 8 5.736 12.509 14.041
67 H LEU 9 H LEU 9 3.411 9.276 7.848
68 HA LEU 9 HA LEU 9 6.217 9.498 8.231
69 HB2 LEU 9 HB2 LEU 9 4.320 7.473 7.295
70 HB3 LEU 9 HB3 LEU 9 5.906 7.378 6.533
71 HG LEU 9 HG LEU 9 5.732 7.529 9.508
72 HD11 LEU 9 HD11 LEU 9 5.730 4.836 8.302
73 HD12 LEU 9 HD12 LEU 9 4.191 5.696 8.304
74 HD13 LEU 9 HD13 LEU 9 5.040 5.402 9.822
75 HD21 LEU 9 HD21 LEU 9 7.817 6.496 9.450
76 HD22 LEU 9 HD22 LEU 9 7.865 7.592 8.071
77 HD23 LEU 9 HD23 LEU 9 7.572 5.870 7.820
78 HN MK8 10 HNA MK8 10 4.112 9.797 5.313
79 HB MK8 10 HB MK8 10 3.343 11.230 3.569
80 HBA MK8 10 HBA MK8 10 4.333 11.545 2.171
81 HD MK8 10 HD MK8 10 1.487 10.138 2.415
82 HDA MK8 10 HDA MK8 10 2.253 10.673 0.948
83 HE MK8 10 HE MK8 10 2.097 8.474 -0.108
84 HG MK8 10 HG MK8 10 4.237 9.237 1.433
85 HGA MK8 10 HGA MK8 10 3.493 8.699 2.931
86 HB1 MK8 10 HB1 MK8 10 6.534 10.111 1.988
87 HB1A MK8 10 HB1A MK8 10 7.423 9.759 3.459
88 HB1B MK8 10 HB1B MK8 10 6.109 8.694 2.961
89 H GLN 11 H GLN 11 4.523 12.361 5.350
90 HA GLN 11 HA GLN 11 5.894 14.676 4.611
91 HB2 GLN 11 HB2 GLN 11 3.808 14.199 6.224
92 HB3 GLN 11 HB3 GLN 11 5.056 14.400 7.448
93 HG2 GLN 11 HG2 GLN 11 4.859 16.439 5.301
94 HG3 GLN 11 HG3 GLN 11 3.629 16.429 6.562
95 HE21 GLN 11 HE21 GLN 11 5.930 18.255 5.845
96 HE22 GLN 11 HE22 GLN 11 6.769 18.486 7.338
97 H ALA 12 H ALA 12 6.881 12.014 6.555
98 HA ALA 12 HA ALA 12 8.998 13.441 7.907
99 HB1 ALA 12 HB1 ALA 12 7.780 11.503 8.914
100 HB2 ALA 12 HB2 ALA 12 8.595 10.461 7.747
101 HB3 ALA 12 HB3 ALA 12 9.539 11.358 8.937
102 H ALA 13 H ALA 13 8.847 10.848 5.464
103 HA ALA 13 HA ALA 13 10.324 10.168 3.868
104 HB1 ALA 13 HB1 ALA 13 10.814 11.815 2.449
105 HB2 ALA 13 HB2 ALA 13 10.079 12.905 3.628
106 HB3 ALA 13 HB3 ALA 13 11.825 12.643 3.634
107 H ARG 14 H ARG 14 12.919 10.667 3.286
108 HA ARG 14 HA ARG 14 14.267 9.444 5.518
109 HB2 ARG 14 HB2 ARG 14 15.384 10.321 2.848
110 HB3 ARG 14 HB3 ARG 14 16.175 9.261 4.007
111 HG2 ARG 14 HG2 ARG 14 14.085 7.768 3.701
112 HG3 ARG 14 HG3 ARG 14 13.837 8.710 2.230
113 HD2 ARG 14 HD2 ARG 14 16.583 7.789 2.553
114 HD3 ARG 14 HD3 ARG 14 15.418 6.469 2.474
115 HE ARG 14 HE ARG 14 16.178 8.245 0.344
116 HH11 ARG 14 HH11 ARG 14 13.025 5.803 -0.006
117 HH12 ARG 14 HH12 ARG 14 13.709 6.111 1.557
118 HH21 ARG 14 HH21 ARG 14 13.923 6.789 -1.867
119 HH22 ARG 14 HH22 ARG 14 15.286 7.848 -1.717
120 HN1 NH2 15 HN1 NH2 15 15.225 10.513 7.114
121 HN2 NH2 15 HN2 NH2 15 15.901 12.105 7.016
Start of MODEL 6
1 H1 ACE 1 H1 ACE 1 -7.072 1.138 7.886
2 H2 ACE 1 H2 ACE 1 -5.968 1.516 6.542
3 H3 ACE 1 H3 ACE 1 -5.491 0.328 7.782
4 H ASP 2 H ASP 2 -4.357 2.926 6.814
5 HA ASP 2 HA ASP 2 -4.531 4.642 9.145
6 HB2 ASP 2 HB2 ASP 2 -1.989 4.575 9.391
7 HB3 ASP 2 HB3 ASP 2 -2.883 3.193 10.014
8 HA PRO 3 HA PRO 3 -3.762 6.747 5.058
9 HB2 PRO 3 HB2 PRO 3 -5.848 8.471 5.276
10 HB3 PRO 3 HB3 PRO 3 -6.007 6.855 4.579
11 HG2 PRO 3 HG2 PRO 3 -6.686 7.803 7.335
12 HG3 PRO 3 HG3 PRO 3 -7.602 6.728 6.265
13 HD2 PRO 3 HD2 PRO 3 -6.080 5.802 8.305
14 HD3 PRO 3 HD3 PRO 3 -6.313 4.891 6.798
15 H GLN 4 H GLN 4 -4.295 7.791 8.343
16 HA GLN 4 HA GLN 4 -3.365 10.475 7.932
17 HB2 GLN 4 HB2 GLN 4 -3.602 8.961 10.535
18 HB3 GLN 4 HB3 GLN 4 -3.515 10.706 10.332
19 HG2 GLN 4 HG2 GLN 4 -5.680 10.018 8.792
20 HG3 GLN 4 HG3 GLN 4 -5.797 8.914 10.159
21 HE21 GLN 4 HE21 GLN 4 -6.103 12.150 9.075
22 HE22 GLN 4 HE22 GLN 4 -6.642 12.834 10.565
23 H HIS 5 H HIS 5 -2.020 7.722 9.762
24 HA HIS 5 HA HIS 5 0.503 8.851 10.198
25 HB2 HIS 5 HB2 HIS 5 -0.740 6.556 10.990
26 HB3 HIS 5 HB3 HIS 5 0.455 5.921 9.864
27 HD1 HIS 5 HD1 HIS 5 2.938 6.119 10.533
28 HD2 HIS 5 HD2 HIS 5 0.300 7.654 13.351
29 HE1 HIS 5 HE1 HIS 5 4.307 6.468 12.613
30 HN MK8 6 HNA MK8 6 -0.767 6.978 7.399
31 HB MK8 6 HB MK8 6 -0.690 5.777 5.147
32 HBA MK8 6 HBA MK8 6 -1.179 7.438 4.939
33 HD MK8 6 HD MK8 6 -1.355 7.747 2.329
34 HDA MK8 6 HDA MK8 6 -0.181 8.810 3.068
35 HE MK8 6 HE MK8 6 0.186 7.101 0.522
36 HG MK8 6 HG MK8 6 1.283 6.681 3.378
37 HGA MK8 6 HGA MK8 6 -0.142 5.760 2.966
38 HB1 MK8 6 HB1 MK8 6 2.558 6.207 6.776
39 HB1A MK8 6 HB1A MK8 6 1.406 5.096 6.078
40 HB1B MK8 6 HB1B MK8 6 2.459 6.059 5.041
41 H ARG 7 H ARG 7 -0.458 9.362 5.964
42 HA ARG 7 HA ARG 7 1.074 11.092 4.399
43 HB2 ARG 7 HB2 ARG 7 -1.345 11.360 5.199
44 HB3 ARG 7 HB3 ARG 7 -0.660 12.006 6.684
45 HG2 ARG 7 HG2 ARG 7 -1.203 13.864 5.349
46 HG3 ARG 7 HG3 ARG 7 0.552 13.690 5.246
47 HD2 ARG 7 HD2 ARG 7 0.409 13.559 3.037
48 HD3 ARG 7 HD3 ARG 7 -0.602 12.122 3.184
49 HE ARG 7 HE ARG 7 -2.443 13.404 2.710
50 HH11 ARG 7 HH11 ARG 7 -0.568 16.931 2.978
51 HH12 ARG 7 HH12 ARG 7 0.249 15.481 3.461
52 HH21 ARG 7 HH21 ARG 7 -2.717 16.831 2.191
53 HH22 ARG 7 HH22 ARG 7 -3.529 15.305 2.073
54 H LYS 8 H LYS 8 0.983 10.695 7.929
55 HA LYS 8 HA LYS 8 2.785 12.701 8.617
56 HB2 LYS 8 HB2 LYS 8 1.625 11.727 10.402
57 HB3 LYS 8 HB3 LYS 8 2.024 10.092 9.896
58 HG2 LYS 8 HG2 LYS 8 3.226 10.735 11.919
59 HG3 LYS 8 HG3 LYS 8 4.331 10.415 10.580
60 HD2 LYS 8 HD2 LYS 8 4.427 12.864 10.154
61 HD3 LYS 8 HD3 LYS 8 3.446 13.115 11.598
62 HE2 LYS 8 HE2 LYS 8 5.929 11.491 11.823
63 HE3 LYS 8 HE3 LYS 8 6.078 13.241 11.685
64 HZ1 LYS 8 HZ1 LYS 8 5.891 13.062 13.920
65 HZ2 LYS 8 HZ2 LYS 8 4.989 11.634 13.864
66 HZ3 LYS 8 HZ3 LYS 8 4.241 13.119 13.559
67 H LEU 9 H LEU 9 3.416 9.286 7.860
68 HA LEU 9 HA LEU 9 6.231 9.478 8.191
69 HB2 LEU 9 HB2 LEU 9 4.299 7.476 7.285
70 HB3 LEU 9 HB3 LEU 9 5.869 7.366 6.493
71 HG LEU 9 HG LEU 9 5.751 7.508 9.472
72 HD11 LEU 9 HD11 LEU 9 4.096 5.775 8.588
73 HD12 LEU 9 HD12 LEU 9 5.317 5.228 9.734
74 HD13 LEU 9 HD13 LEU 9 5.514 4.897 8.015
75 HD21 LEU 9 HD21 LEU 9 7.817 6.407 9.362
76 HD22 LEU 9 HD22 LEU 9 7.867 7.576 8.043
77 HD23 LEU 9 HD23 LEU 9 7.546 5.875 7.704
78 HN MK8 10 HNA MK8 10 4.077 9.809 5.319
79 HB MK8 10 HB MK8 10 3.267 11.233 3.595
80 HBA MK8 10 HBA MK8 10 4.226 11.545 2.174
81 HD MK8 10 HD MK8 10 1.382 10.128 2.492
82 HDA MK8 10 HDA MK8 10 2.121 10.713 1.023
83 HE MK8 10 HE MK8 10 1.953 8.542 -0.089
84 HG MK8 10 HG MK8 10 4.111 9.249 1.428
85 HGA MK8 10 HGA MK8 10 3.404 8.698 2.941
86 HB1 MK8 10 HB1 MK8 10 6.043 8.706 2.936
87 HB1A MK8 10 HB1A MK8 10 6.416 10.119 1.936
88 HB1B MK8 10 HB1B MK8 10 7.355 9.800 3.384
89 H GLN 11 H GLN 11 4.510 12.369 5.353
90 HA GLN 11 HA GLN 11 5.914 14.667 4.595
91 HB2 GLN 11 HB2 GLN 11 3.814 14.234 6.198
92 HB3 GLN 11 HB3 GLN 11 5.058 14.410 7.429
93 HG2 GLN 11 HG2 GLN 11 5.137 16.476 5.365
94 HG3 GLN 11 HG3 GLN 11 3.643 16.448 6.301
95 HE21 GLN 11 HE21 GLN 11 3.636 17.392 8.226
96 HE22 GLN 11 HE22 GLN 11 5.034 17.934 9.085
97 H ALA 12 H ALA 12 6.844 12.000 6.565
98 HA ALA 12 HA ALA 12 8.978 13.394 7.920
99 HB1 ALA 12 HB1 ALA 12 9.573 11.150 8.772
100 HB2 ALA 12 HB2 ALA 12 7.888 11.578 9.069
101 HB3 ALA 12 HB3 ALA 12 8.296 10.461 7.768
102 H ALA 13 H ALA 13 8.925 10.640 5.646
103 HA ALA 13 HA ALA 13 11.706 10.985 5.008
104 HB1 ALA 13 HB1 ALA 13 11.122 8.769 4.886
105 HB2 ALA 13 HB2 ALA 13 9.553 9.107 4.157
106 HB3 ALA 13 HB3 ALA 13 11.019 9.232 3.186
107 H ARG 14 H ARG 14 12.292 10.951 2.569
108 HA ARG 14 HA ARG 14 11.397 13.426 1.468
109 HB2 ARG 14 HB2 ARG 14 13.253 11.268 0.477
110 HB3 ARG 14 HB3 ARG 14 12.862 12.681 -0.496
111 HG2 ARG 14 HG2 ARG 14 14.726 13.486 0.483
112 HG3 ARG 14 HG3 ARG 14 13.585 13.912 1.761
113 HD2 ARG 14 HD2 ARG 14 14.492 12.454 3.199
114 HD3 ARG 14 HD3 ARG 14 14.602 11.187 1.979
115 HE ARG 14 HE ARG 14 16.574 13.076 1.425
116 HH11 ARG 14 HH11 ARG 14 17.416 10.501 4.375
117 HH12 ARG 14 HH12 ARG 14 15.768 10.773 3.907
118 HH21 ARG 14 HH21 ARG 14 19.107 11.619 3.308
119 HH22 ARG 14 HH22 ARG 14 18.747 12.731 2.032
120 HN1 NH2 15 HN1 NH2 15 11.171 10.035 0.335
121 HN2 NH2 15 HN2 NH2 15 9.793 10.279 -0.686
Start of MODEL 7
1 H1 ACE 1 H1 ACE 1 -3.502 0.661 10.222
2 H2 ACE 1 H2 ACE 1 -2.610 0.998 8.719
3 H3 ACE 1 H3 ACE 1 -2.434 2.083 10.117
4 H ASP 2 H ASP 2 -3.769 3.714 10.359
5 HA ASP 2 HA ASP 2 -6.225 3.811 8.759
6 HB2 ASP 2 HB2 ASP 2 -5.349 5.055 11.315
7 HB3 ASP 2 HB3 ASP 2 -6.448 5.987 10.302
8 HA PRO 3 HA PRO 3 -4.758 6.897 6.010
9 HB2 PRO 3 HB2 PRO 3 -6.912 8.531 5.756
10 HB3 PRO 3 HB3 PRO 3 -6.849 6.907 5.057
11 HG2 PRO 3 HG2 PRO 3 -8.145 7.828 7.593
12 HG3 PRO 3 HG3 PRO 3 -8.764 6.713 6.359
13 HD2 PRO 3 HD2 PRO 3 -7.681 5.855 8.689
14 HD3 PRO 3 HD3 PRO 3 -7.545 4.935 7.176
15 H GLN 4 H GLN 4 -3.227 7.678 7.694
16 HA GLN 4 HA GLN 4 -3.379 10.487 7.959
17 HB2 GLN 4 HB2 GLN 4 -4.983 9.729 9.767
18 HB3 GLN 4 HB3 GLN 4 -3.600 9.017 10.587
19 HG2 GLN 4 HG2 GLN 4 -3.645 11.016 11.643
20 HG3 GLN 4 HG3 GLN 4 -2.626 11.455 10.273
21 HE21 GLN 4 HE21 GLN 4 -3.185 13.604 10.305
22 HE22 GLN 4 HE22 GLN 4 -4.751 14.173 9.853
23 H HIS 5 H HIS 5 -2.027 7.652 9.649
24 HA HIS 5 HA HIS 5 0.479 8.836 10.182
25 HB2 HIS 5 HB2 HIS 5 -0.739 6.576 11.020
26 HB3 HIS 5 HB3 HIS 5 0.381 5.896 9.844
27 HD1 HIS 5 HD1 HIS 5 2.952 6.287 10.318
28 HD2 HIS 5 HD2 HIS 5 0.390 7.379 13.402
29 HE1 HIS 5 HE1 HIS 5 4.414 6.537 12.349
30 HN MK8 6 HNA MK8 6 -0.792 7.041 7.388
31 HB MK8 6 HB MK8 6 -0.749 5.805 5.178
32 HBA MK8 6 HBA MK8 6 -1.208 7.472 4.961
33 HD MK8 6 HD MK8 6 -1.345 7.839 2.318
34 HDA MK8 6 HDA MK8 6 -0.128 8.832 3.084
35 HE MK8 6 HE MK8 6 0.214 7.118 0.537
36 HG MK8 6 HG MK8 6 1.217 6.607 3.366
37 HGA MK8 6 HGA MK8 6 -0.269 5.788 2.960
38 HB1 MK8 6 HB1 MK8 6 2.427 6.037 5.013
39 HB1A MK8 6 HB1A MK8 6 2.545 6.198 6.747
40 HB1B MK8 6 HB1B MK8 6 1.380 5.082 6.068
41 H ARG 7 H ARG 7 -0.443 9.336 5.932
42 HA ARG 7 HA ARG 7 1.097 11.070 4.380
43 HB2 ARG 7 HB2 ARG 7 -1.328 11.333 5.154
44 HB3 ARG 7 HB3 ARG 7 -0.665 11.975 6.650
45 HG2 ARG 7 HG2 ARG 7 0.453 13.232 4.273
46 HG3 ARG 7 HG3 ARG 7 -1.296 13.427 4.414
47 HD2 ARG 7 HD2 ARG 7 -1.142 14.673 6.317
48 HD3 ARG 7 HD3 ARG 7 0.341 13.879 6.847
49 HE ARG 7 HE ARG 7 1.519 15.537 5.825
50 HH11 ARG 7 HH11 ARG 7 -1.413 16.808 3.418
51 HH12 ARG 7 HH12 ARG 7 -1.660 15.413 4.414
52 HH21 ARG 7 HH21 ARG 7 0.586 17.923 3.475
53 HH22 ARG 7 HH22 ARG 7 1.857 17.375 4.517
54 H LYS 8 H LYS 8 0.974 10.684 7.912
55 HA LYS 8 HA LYS 8 2.762 12.695 8.611
56 HB2 LYS 8 HB2 LYS 8 1.599 11.727 10.391
57 HB3 LYS 8 HB3 LYS 8 1.997 10.090 9.888
58 HG2 LYS 8 HG2 LYS 8 3.177 10.778 11.931
59 HG3 LYS 8 HG3 LYS 8 4.276 10.368 10.611
60 HD2 LYS 8 HD2 LYS 8 5.163 12.416 10.616
61 HD3 LYS 8 HD3 LYS 8 3.570 13.175 10.569
62 HE2 LYS 8 HE2 LYS 8 4.878 13.803 12.568
63 HE3 LYS 8 HE3 LYS 8 3.366 12.988 12.967
64 HZ1 LYS 8 HZ1 LYS 8 5.372 12.245 14.244
65 HZ2 LYS 8 HZ2 LYS 8 5.961 11.567 12.809
66 HZ3 LYS 8 HZ3 LYS 8 4.512 11.008 13.476
67 H LEU 9 H LEU 9 3.412 9.286 7.852
68 HA LEU 9 HA LEU 9 6.223 9.488 8.212
69 HB2 LEU 9 HB2 LEU 9 4.306 7.478 7.305
70 HB3 LEU 9 HB3 LEU 9 5.872 7.377 6.503
71 HG LEU 9 HG LEU 9 5.755 7.505 9.486
72 HD11 LEU 9 HD11 LEU 9 4.909 5.464 9.766
73 HD12 LEU 9 HD12 LEU 9 5.851 4.801 8.432
74 HD13 LEU 9 HD13 LEU 9 4.311 5.599 8.113
75 HD21 LEU 9 HD21 LEU 9 7.585 5.890 7.746
76 HD22 LEU 9 HD22 LEU 9 7.848 6.488 9.382
77 HD23 LEU 9 HD23 LEU 9 7.866 7.610 8.020
78 HN MK8 10 HNA MK8 10 4.085 9.799 5.334
79 HB MK8 10 HB MK8 10 3.278 11.275 3.598
80 HBA MK8 10 HBA MK8 10 4.256 11.568 2.187
81 HD MK8 10 HD MK8 10 1.379 10.184 2.462
82 HDA MK8 10 HDA MK8 10 2.142 10.745 0.999
83 HE MK8 10 HE MK8 10 1.958 8.569 -0.093
84 HG MK8 10 HG MK8 10 4.108 9.270 1.445
85 HGA MK8 10 HGA MK8 10 3.379 8.736 2.950
86 HB1 MK8 10 HB1 MK8 10 6.448 10.126 1.974
87 HB1A MK8 10 HB1A MK8 10 7.289 9.654 3.442
88 HB1B MK8 10 HB1B MK8 10 5.933 8.699 2.892
89 H GLN 11 H GLN 11 4.518 12.374 5.357
90 HA GLN 11 HA GLN 11 5.901 14.681 4.614
91 HB2 GLN 11 HB2 GLN 11 3.821 14.223 6.231
92 HB3 GLN 11 HB3 GLN 11 5.072 14.396 7.454
93 HG2 GLN 11 HG2 GLN 11 5.276 16.497 5.504
94 HG3 GLN 11 HG3 GLN 11 3.645 16.423 6.172
95 HE21 GLN 11 HE21 GLN 11 3.471 16.415 8.529
96 HE22 GLN 11 HE22 GLN 11 4.623 17.314 9.451
97 H ALA 12 H ALA 12 6.880 12.009 6.548
98 HA ALA 12 HA ALA 12 9.333 13.460 7.305
99 HB1 ALA 12 HB1 ALA 12 8.251 13.010 9.333
100 HB2 ALA 12 HB2 ALA 12 7.772 11.392 8.820
101 HB3 ALA 12 HB3 ALA 12 9.462 11.737 9.182
102 H ALA 13 H ALA 13 9.866 12.669 5.032
103 HA ALA 13 HA ALA 13 11.279 10.116 5.287
104 HB1 ALA 13 HB1 ALA 13 10.585 9.733 2.805
105 HB2 ALA 13 HB2 ALA 13 9.476 9.293 4.106
106 HB3 ALA 13 HB3 ALA 13 9.238 10.797 3.213
107 H ARG 14 H ARG 14 13.242 10.055 4.287
108 HA ARG 14 HA ARG 14 14.099 12.543 2.974
109 HB2 ARG 14 HB2 ARG 14 15.299 11.994 5.045
110 HB3 ARG 14 HB3 ARG 14 15.756 10.436 4.371
111 HG2 ARG 14 HG2 ARG 14 17.061 11.549 2.642
112 HG3 ARG 14 HG3 ARG 14 16.585 13.121 3.290
113 HD2 ARG 14 HD2 ARG 14 18.167 11.009 4.750
114 HD3 ARG 14 HD3 ARG 14 18.821 12.484 4.042
115 HE ARG 14 HE ARG 14 16.769 13.134 5.858
116 HH11 ARG 14 HH11 ARG 14 20.444 12.573 7.340
117 HH12 ARG 14 HH12 ARG 14 20.037 11.937 5.781
118 HH21 ARG 14 HH21 ARG 14 18.882 13.732 8.552
119 HH22 ARG 14 HH22 ARG 14 17.293 13.975 7.913
120 HN1 NH2 15 HN1 NH2 15 15.109 12.521 0.996
121 HN2 NH2 15 HN2 NH2 15 15.255 11.106 0.007
Start of MODEL 8
1 H1 ACE 1 H1 ACE 1 -4.041 0.988 11.641
2 H2 ACE 1 H2 ACE 1 -3.375 2.448 12.410
3 H3 ACE 1 H3 ACE 1 -4.848 1.691 13.063
4 H ASP 2 H ASP 2 -3.668 4.132 11.215
5 HA ASP 2 HA ASP 2 -6.064 4.330 9.534
6 HB2 ASP 2 HB2 ASP 2 -5.206 6.177 11.700
7 HB3 ASP 2 HB3 ASP 2 -5.819 6.911 10.222
8 HA PRO 3 HA PRO 3 -3.404 5.761 6.359
9 HB2 PRO 3 HB2 PRO 3 -4.922 7.641 5.120
10 HB3 PRO 3 HB3 PRO 3 -5.253 5.907 5.003
11 HG2 PRO 3 HG2 PRO 3 -6.536 7.970 6.755
12 HG3 PRO 3 HG3 PRO 3 -7.292 6.656 5.834
13 HD2 PRO 3 HD2 PRO 3 -6.825 6.486 8.496
14 HD3 PRO 3 HD3 PRO 3 -6.773 5.070 7.423
15 H GLN 4 H GLN 4 -4.613 8.032 8.676
16 HA GLN 4 HA GLN 4 -3.392 10.392 7.879
17 HB2 GLN 4 HB2 GLN 4 -4.616 9.360 10.263
18 HB3 GLN 4 HB3 GLN 4 -3.170 10.265 10.691
19 HG2 GLN 4 HG2 GLN 4 -4.446 11.857 8.814
20 HG3 GLN 4 HG3 GLN 4 -5.750 11.212 9.813
21 HE21 GLN 4 HE21 GLN 4 -4.932 11.150 12.261
22 HE22 GLN 4 HE22 GLN 4 -4.371 12.683 12.827
23 H HIS 5 H HIS 5 -2.040 7.599 9.517
24 HA HIS 5 HA HIS 5 0.455 8.824 10.161
25 HB2 HIS 5 HB2 HIS 5 -0.716 6.634 11.088
26 HB3 HIS 5 HB3 HIS 5 0.226 5.869 9.814
27 HD1 HIS 5 HD1 HIS 5 2.698 7.905 10.241
28 HD2 HIS 5 HD2 HIS 5 0.861 5.530 13.110
29 HE1 HIS 5 HE1 HIS 5 4.412 7.596 12.054
30 HN MK8 6 HNA MK8 6 -0.802 7.107 7.288
31 HB MK8 6 HB MK8 6 -0.629 5.799 5.021
32 HBA MK8 6 HBA MK8 6 -0.988 7.472 4.693
33 HD MK8 6 HD MK8 6 -1.130 7.196 2.041
34 HDA MK8 6 HDA MK8 6 -0.290 8.571 2.728
35 HE MK8 6 HE MK8 6 0.542 6.860 0.337
36 HG MK8 6 HG MK8 6 1.557 6.888 3.403
37 HGA MK8 6 HGA MK8 6 0.432 5.608 3.012
38 HB1 MK8 6 HB1 MK8 6 2.549 6.168 6.844
39 HB1A MK8 6 HB1A MK8 6 1.473 5.087 6.003
40 HB1B MK8 6 HB1B MK8 6 2.601 6.101 5.103
41 H ARG 7 H ARG 7 -0.454 9.328 5.908
42 HA ARG 7 HA ARG 7 1.094 11.065 4.362
43 HB2 ARG 7 HB2 ARG 7 -1.313 11.378 5.033
44 HB3 ARG 7 HB3 ARG 7 -0.740 11.877 6.620
45 HG2 ARG 7 HG2 ARG 7 -1.050 13.896 5.576
46 HG3 ARG 7 HG3 ARG 7 0.665 13.602 5.277
47 HD2 ARG 7 HD2 ARG 7 -0.323 12.415 3.115
48 HD3 ARG 7 HD3 ARG 7 -1.636 13.551 3.402
49 HE ARG 7 HE ARG 7 0.939 14.154 2.366
50 HH11 ARG 7 HH11 ARG 7 -1.219 17.076 4.048
51 HH12 ARG 7 HH12 ARG 7 -1.613 15.419 4.366
52 HH21 ARG 7 HH21 ARG 7 0.537 17.594 2.668
53 HH22 ARG 7 HH22 ARG 7 1.470 16.331 1.939
54 H LYS 8 H LYS 8 0.958 10.676 7.892
55 HA LYS 8 HA LYS 8 2.741 12.687 8.601
56 HB2 LYS 8 HB2 LYS 8 1.572 11.716 10.376
57 HB3 LYS 8 HB3 LYS 8 1.970 10.079 9.872
58 HG2 LYS 8 HG2 LYS 8 3.144 10.766 11.920
59 HG3 LYS 8 HG3 LYS 8 4.248 10.360 10.605
60 HD2 LYS 8 HD2 LYS 8 5.147 12.397 10.643
61 HD3 LYS 8 HD3 LYS 8 3.558 13.158 10.537
62 HE2 LYS 8 HE2 LYS 8 3.286 12.869 12.967
63 HE3 LYS 8 HE3 LYS 8 4.900 12.167 13.051
64 HZ1 LYS 8 HZ1 LYS 8 5.009 14.465 13.657
65 HZ2 LYS 8 HZ2 LYS 8 4.215 14.941 12.241
66 HZ3 LYS 8 HZ3 LYS 8 5.769 14.279 12.158
67 H LEU 9 H LEU 9 3.397 9.277 7.840
68 HA LEU 9 HA LEU 9 6.208 9.483 8.212
69 HB2 LEU 9 HB2 LEU 9 4.294 7.472 7.296
70 HB3 LEU 9 HB3 LEU 9 5.862 7.373 6.499
71 HG LEU 9 HG LEU 9 5.734 7.497 9.482
72 HD11 LEU 9 HD11 LEU 9 5.878 4.790 8.565
73 HD12 LEU 9 HD12 LEU 9 4.384 5.534 7.997
74 HD13 LEU 9 HD13 LEU 9 4.762 5.521 9.721
75 HD21 LEU 9 HD21 LEU 9 7.598 6.254 7.464
76 HD22 LEU 9 HD22 LEU 9 7.752 6.064 9.211
77 HD23 LEU 9 HD23 LEU 9 7.905 7.662 8.480
78 HN MK8 10 HNA MK8 10 4.092 9.805 5.301
79 HB MK8 10 HB MK8 10 3.306 11.191 3.559
80 HBA MK8 10 HBA MK8 10 4.287 11.501 2.150
81 HD MK8 10 HD MK8 10 1.459 9.835 2.526
82 HDA MK8 10 HDA MK8 10 2.132 10.586 1.094
83 HE MK8 10 HE MK8 10 2.257 8.422 -0.113
84 HG MK8 10 HG MK8 10 4.238 9.201 1.436
85 HGA MK8 10 HGA MK8 10 3.571 8.638 2.960
86 HB1 MK8 10 HB1 MK8 10 7.420 9.805 3.446
87 HB1A MK8 10 HB1A MK8 10 6.128 8.705 2.975
88 HB1B MK8 10 HB1B MK8 10 6.513 10.119 1.977
89 H GLN 11 H GLN 11 4.510 12.370 5.355
90 HA GLN 11 HA GLN 11 5.890 14.682 4.617
91 HB2 GLN 11 HB2 GLN 11 3.808 14.213 6.233
92 HB3 GLN 11 HB3 GLN 11 5.061 14.394 7.457
93 HG2 GLN 11 HG2 GLN 11 4.658 16.433 5.298
94 HG3 GLN 11 HG3 GLN 11 3.732 16.463 6.798
95 HE21 GLN 11 HE21 GLN 11 6.245 17.833 5.345
96 HE22 GLN 11 HE22 GLN 11 7.247 18.202 6.703
97 H ALA 12 H ALA 12 6.873 12.004 6.544
98 HA ALA 12 HA ALA 12 8.862 13.260 8.110
99 HB1 ALA 12 HB1 ALA 12 7.823 10.913 8.351
100 HB2 ALA 12 HB2 ALA 12 9.063 10.416 7.199
101 HB3 ALA 12 HB3 ALA 12 9.531 11.126 8.744
102 H ALA 13 H ALA 13 8.963 11.667 4.945
103 HA ALA 13 HA ALA 13 11.766 11.912 4.585
104 HB1 ALA 13 HB1 ALA 13 10.282 10.327 3.355
105 HB2 ALA 13 HB2 ALA 13 9.681 11.697 2.422
106 HB3 ALA 13 HB3 ALA 13 11.381 11.243 2.324
107 H ARG 14 H ARG 14 12.636 13.905 4.772
108 HA ARG 14 HA ARG 14 11.982 15.847 2.719
109 HB2 ARG 14 HB2 ARG 14 11.689 17.698 4.292
110 HB3 ARG 14 HB3 ARG 14 10.462 16.464 4.540
111 HG2 ARG 14 HG2 ARG 14 11.032 16.882 6.700
112 HG3 ARG 14 HG3 ARG 14 12.185 15.597 6.336
113 HD2 ARG 14 HD2 ARG 14 13.963 17.093 6.109
114 HD3 ARG 14 HD3 ARG 14 12.890 18.479 5.906
115 HE ARG 14 HE ARG 14 12.478 17.378 8.453
116 HH11 ARG 14 HH11 ARG 14 15.584 19.872 8.044
117 HH12 ARG 14 HH12 ARG 14 14.900 19.109 6.647
118 HH21 ARG 14 HH21 ARG 14 14.713 19.453 10.122
119 HH22 ARG 14 HH22 ARG 14 13.370 18.376 10.301
120 HN1 NH2 15 HN1 NH2 15 13.447 17.963 3.335
121 HN2 NH2 15 HN2 NH2 15 15.107 17.554 3.616
Start of MODEL 9
1 H1 ACE 1 H1 ACE 1 -3.337 0.912 12.045
2 H2 ACE 1 H2 ACE 1 -2.243 2.315 12.074
3 H3 ACE 1 H3 ACE 1 -3.512 2.150 13.311
4 H ASP 2 H ASP 2 -3.319 4.439 11.932
5 HA ASP 2 HA ASP 2 -5.758 4.369 10.301
6 HB2 ASP 2 HB2 ASP 2 -4.577 6.322 12.184
7 HB3 ASP 2 HB3 ASP 2 -5.355 7.007 10.759
8 HA PRO 3 HA PRO 3 -3.730 5.566 6.601
9 HB2 PRO 3 HB2 PRO 3 -5.469 7.356 5.529
10 HB3 PRO 3 HB3 PRO 3 -5.796 5.620 5.596
11 HG2 PRO 3 HG2 PRO 3 -6.765 7.802 7.403
12 HG3 PRO 3 HG3 PRO 3 -7.661 6.427 6.729
13 HD2 PRO 3 HD2 PRO 3 -6.718 6.446 9.266
14 HD3 PRO 3 HD3 PRO 3 -6.845 4.959 8.305
15 H GLN 4 H GLN 4 -4.529 7.998 8.934
16 HA GLN 4 HA GLN 4 -3.366 10.241 7.687
17 HB2 GLN 4 HB2 GLN 4 -4.446 9.571 10.289
18 HB3 GLN 4 HB3 GLN 4 -3.012 10.580 10.439
19 HG2 GLN 4 HG2 GLN 4 -5.361 11.254 8.684
20 HG3 GLN 4 HG3 GLN 4 -5.171 11.821 10.343
21 HE21 GLN 4 HE21 GLN 4 -2.839 12.746 10.693
22 HE22 GLN 4 HE22 GLN 4 -2.347 13.906 9.511
23 H HIS 5 H HIS 5 -2.034 7.688 9.709
24 HA HIS 5 HA HIS 5 0.487 8.828 10.195
25 HB2 HIS 5 HB2 HIS 5 -0.695 6.642 11.120
26 HB3 HIS 5 HB3 HIS 5 0.240 5.876 9.840
27 HD1 HIS 5 HD1 HIS 5 2.919 7.063 9.984
28 HD2 HIS 5 HD2 HIS 5 0.685 6.367 13.416
29 HE1 HIS 5 HE1 HIS 5 4.589 6.953 11.862
30 HN MK8 6 HNA MK8 6 -0.811 7.107 7.341
31 HB MK8 6 HB MK8 6 -0.703 5.841 5.056
32 HBA MK8 6 HBA MK8 6 -1.053 7.526 4.789
33 HD MK8 6 HD MK8 6 -1.283 7.420 2.159
34 HDA MK8 6 HDA MK8 6 -0.345 8.713 2.866
35 HE MK8 6 HE MK8 6 0.315 7.050 0.382
36 HG MK8 6 HG MK8 6 1.441 6.923 3.393
37 HGA MK8 6 HGA MK8 6 0.247 5.713 2.983
38 HB1 MK8 6 HB1 MK8 6 1.406 5.088 6.059
39 HB1A MK8 6 HB1A MK8 6 2.491 6.047 5.052
40 HB1B MK8 6 HB1B MK8 6 2.553 6.185 6.791
41 H ARG 7 H ARG 7 -0.457 9.343 5.939
42 HA ARG 7 HA ARG 7 1.084 11.075 4.387
43 HB2 ARG 7 HB2 ARG 7 -1.310 11.410 5.058
44 HB3 ARG 7 HB3 ARG 7 -0.741 11.878 6.654
45 HG2 ARG 7 HG2 ARG 7 -0.000 13.899 5.952
46 HG3 ARG 7 HG3 ARG 7 0.418 13.310 4.342
47 HD2 ARG 7 HD2 ARG 7 -2.453 13.317 5.033
48 HD3 ARG 7 HD3 ARG 7 -1.692 14.895 4.839
49 HE ARG 7 HE ARG 7 -2.383 13.081 2.773
50 HH11 ARG 7 HH11 ARG 7 0.509 15.763 2.083
51 HH12 ARG 7 HH12 ARG 7 0.049 15.387 3.711
52 HH21 ARG 7 HH21 ARG 7 -0.535 14.726 0.328
53 HH22 ARG 7 HH22 ARG 7 -1.787 13.564 0.626
54 H LYS 8 H LYS 8 0.956 10.710 7.921
55 HA LYS 8 HA LYS 8 2.757 12.706 8.617
56 HB2 LYS 8 HB2 LYS 8 1.593 11.743 10.400
57 HB3 LYS 8 HB3 LYS 8 1.984 10.103 9.894
58 HG2 LYS 8 HG2 LYS 8 3.172 10.787 11.934
59 HG3 LYS 8 HG3 LYS 8 4.266 10.373 10.614
60 HD2 LYS 8 HD2 LYS 8 5.164 12.413 10.622
61 HD3 LYS 8 HD3 LYS 8 3.576 13.181 10.567
62 HE2 LYS 8 HE2 LYS 8 3.450 12.591 13.074
63 HE3 LYS 8 HE3 LYS 8 5.194 12.357 12.956
64 HZ1 LYS 8 HZ1 LYS 8 4.403 14.807 11.751
65 HZ2 LYS 8 HZ2 LYS 8 5.517 14.536 12.993
66 HZ3 LYS 8 HZ3 LYS 8 3.877 14.735 13.356
67 H LEU 9 H LEU 9 3.395 9.293 7.856
68 HA LEU 9 HA LEU 9 6.208 9.488 8.213
69 HB2 LEU 9 HB2 LEU 9 4.283 7.483 7.308
70 HB3 LEU 9 HB3 LEU 9 5.848 7.378 6.502
71 HG LEU 9 HG LEU 9 5.735 7.506 9.484
72 HD11 LEU 9 HD11 LEU 9 5.822 4.801 8.433
73 HD12 LEU 9 HD12 LEU 9 4.285 5.602 8.112
74 HD13 LEU 9 HD13 LEU 9 4.880 5.470 9.767
75 HD21 LEU 9 HD21 LEU 9 7.559 5.922 7.699
76 HD22 LEU 9 HD22 LEU 9 7.816 6.428 9.369
77 HD23 LEU 9 HD23 LEU 9 7.853 7.622 8.070
78 HN MK8 10 HNA MK8 10 4.066 9.819 5.345
79 HB MK8 10 HB MK8 10 3.250 11.255 3.605
80 HBA MK8 10 HBA MK8 10 4.219 11.564 2.194
81 HD MK8 10 HD MK8 10 1.336 10.010 2.540
82 HDA MK8 10 HDA MK8 10 2.033 10.738 1.109
83 HE MK8 10 HE MK8 10 2.027 8.602 -0.121
84 HG MK8 10 HG MK8 10 4.085 9.285 1.430
85 HGA MK8 10 HGA MK8 10 3.403 8.714 2.948
86 HB1 MK8 10 HB1 MK8 10 5.876 8.694 2.874
87 HB1A MK8 10 HB1A MK8 10 6.476 10.114 2.002
88 HB1B MK8 10 HB1B MK8 10 7.244 9.567 3.489
89 H GLN 11 H GLN 11 4.514 12.384 5.362
90 HA GLN 11 HA GLN 11 5.909 14.684 4.617
91 HB2 GLN 11 HB2 GLN 11 3.888 14.087 6.396
92 HB3 GLN 11 HB3 GLN 11 5.199 14.590 7.456
93 HG2 GLN 11 HG2 GLN 11 3.696 16.434 6.823
94 HG3 GLN 11 HG3 GLN 11 5.370 16.703 6.338
95 HE21 GLN 11 HE21 GLN 11 2.698 14.873 4.896
96 HE22 GLN 11 HE22 GLN 11 2.751 15.667 3.363
97 H ALA 12 H ALA 12 6.881 12.003 6.542
98 HA ALA 12 HA ALA 12 9.001 13.371 7.924
99 HB1 ALA 12 HB1 ALA 12 9.250 11.475 9.116
100 HB2 ALA 12 HB2 ALA 12 7.662 11.097 8.446
101 HB3 ALA 12 HB3 ALA 12 9.115 10.435 7.696
102 H ALA 13 H ALA 13 8.622 11.651 4.929
103 HA ALA 13 HA ALA 13 11.281 10.955 4.404
104 HB1 ALA 13 HB1 ALA 13 10.356 10.114 2.575
105 HB2 ALA 13 HB2 ALA 13 8.831 10.883 3.023
106 HB3 ALA 13 HB3 ALA 13 9.975 11.730 1.982
107 H ARG 14 H ARG 14 12.839 12.452 4.768
108 HA ARG 14 HA ARG 14 12.655 15.197 4.268
109 HB2 ARG 14 HB2 ARG 14 15.113 13.439 4.342
110 HB3 ARG 14 HB3 ARG 14 15.124 15.197 4.426
111 HG2 ARG 14 HG2 ARG 14 13.857 13.341 6.434
112 HG3 ARG 14 HG3 ARG 14 15.389 14.198 6.629
113 HD2 ARG 14 HD2 ARG 14 12.654 15.436 6.330
114 HD3 ARG 14 HD3 ARG 14 13.628 15.377 7.798
115 HE ARG 14 HE ARG 14 13.901 17.217 5.616
116 HH11 ARG 14 HH11 ARG 14 16.791 16.851 8.361
117 HH12 ARG 14 HH12 ARG 14 15.573 15.629 8.223
118 HH21 ARG 14 HH21 ARG 14 16.747 18.677 6.975
119 HH22 ARG 14 HH22 ARG 14 15.498 18.835 5.788
120 HN1 NH2 15 HN1 NH2 15 13.838 16.484 2.665
121 HN2 NH2 15 HN2 NH2 15 13.957 15.901 1.038
Start of MODEL 10
1 H1 ACE 1 H1 ACE 1 -1.828 0.474 11.237
2 H2 ACE 1 H2 ACE 1 -0.952 0.854 9.736
3 H3 ACE 1 H3 ACE 1 -0.760 1.895 11.167
4 H ASP 2 H ASP 2 -1.951 3.615 11.297
5 HA ASP 2 HA ASP 2 -4.618 3.718 10.182
6 HB2 ASP 2 HB2 ASP 2 -2.972 5.433 11.966
7 HB3 ASP 2 HB3 ASP 2 -4.223 6.237 11.020
8 HA PRO 3 HA PRO 3 -3.764 5.714 6.373
9 HB2 PRO 3 HB2 PRO 3 -5.775 7.530 6.195
10 HB3 PRO 3 HB3 PRO 3 -6.032 5.789 6.010
11 HG2 PRO 3 HG2 PRO 3 -6.488 7.529 8.403
12 HG3 PRO 3 HG3 PRO 3 -7.511 6.236 7.749
13 HD2 PRO 3 HD2 PRO 3 -5.880 5.868 9.879
14 HD3 PRO 3 HD3 PRO 3 -6.245 4.573 8.722
15 H GLN 4 H GLN 4 -4.578 8.037 8.947
16 HA GLN 4 HA GLN 4 -3.383 10.283 7.778
17 HB2 GLN 4 HB2 GLN 4 -3.353 11.211 10.084
18 HB3 GLN 4 HB3 GLN 4 -4.910 10.535 9.625
19 HG2 GLN 4 HG2 GLN 4 -3.369 8.490 10.858
20 HG3 GLN 4 HG3 GLN 4 -3.321 9.927 11.877
21 HE21 GLN 4 HE21 GLN 4 -4.626 9.223 13.487
22 HE22 GLN 4 HE22 GLN 4 -6.301 8.853 13.280
23 H HIS 5 H HIS 5 -2.030 7.605 9.529
24 HA HIS 5 HA HIS 5 0.464 8.830 10.158
25 HB2 HIS 5 HB2 HIS 5 -0.697 6.646 11.097
26 HB3 HIS 5 HB3 HIS 5 0.228 5.872 9.815
27 HD1 HIS 5 HD1 HIS 5 2.822 7.565 10.058
28 HD2 HIS 5 HD2 HIS 5 0.786 5.871 13.258
29 HE1 HIS 5 HE1 HIS 5 4.527 7.332 11.893
30 HN MK8 6 HNA MK8 6 -0.795 7.066 7.313
31 HB MK8 6 HB MK8 6 -0.682 5.812 5.053
32 HBA MK8 6 HBA MK8 6 -1.041 7.491 4.754
33 HD MK8 6 HD MK8 6 -1.226 7.357 2.105
34 HDA MK8 6 HDA MK8 6 -0.294 8.653 2.819
35 HE MK8 6 HE MK8 6 0.413 6.952 0.371
36 HG MK8 6 HG MK8 6 1.468 6.846 3.383
37 HGA MK8 6 HGA MK8 6 0.260 5.648 2.984
38 HB1 MK8 6 HB1 MK8 6 1.436 5.082 6.045
39 HB1A MK8 6 HB1A MK8 6 2.528 6.047 5.054
40 HB1B MK8 6 HB1B MK8 6 2.564 6.184 6.791
41 H ARG 7 H ARG 7 -0.445 9.329 5.910
42 HA ARG 7 HA ARG 7 1.098 11.065 4.363
43 HB2 ARG 7 HB2 ARG 7 -1.317 11.357 5.064
44 HB3 ARG 7 HB3 ARG 7 -0.715 11.908 6.622
45 HG2 ARG 7 HG2 ARG 7 0.385 13.782 5.596
46 HG3 ARG 7 HG3 ARG 7 -0.035 13.193 3.988
47 HD2 ARG 7 HD2 ARG 7 -2.289 13.703 4.255
48 HD3 ARG 7 HD3 ARG 7 -2.168 13.754 6.012
49 HE ARG 7 HE ARG 7 -1.493 15.944 5.876
50 HH11 ARG 7 HH11 ARG 7 -1.109 15.989 1.892
51 HH12 ARG 7 HH12 ARG 7 -1.386 14.491 2.716
52 HH21 ARG 7 HH21 ARG 7 -0.965 17.942 3.080
53 HH22 ARG 7 HH22 ARG 7 -1.131 17.925 4.803
54 H LYS 8 H LYS 8 0.965 10.673 7.891
55 HA LYS 8 HA LYS 8 2.745 12.689 8.600
56 HB2 LYS 8 HB2 LYS 8 1.570 11.714 10.372
57 HB3 LYS 8 HB3 LYS 8 1.986 10.078 9.872
58 HG2 LYS 8 HG2 LYS 8 3.156 10.733 11.912
59 HG3 LYS 8 HG3 LYS 8 4.279 10.419 10.587
60 HD2 LYS 8 HD2 LYS 8 4.988 12.404 11.741
61 HD3 LYS 8 HD3 LYS 8 4.364 12.867 10.155
62 HE2 LYS 8 HE2 LYS 8 2.593 13.973 11.029
63 HE3 LYS 8 HE3 LYS 8 2.407 12.835 12.363
64 HZ1 LYS 8 HZ1 LYS 8 3.471 14.234 13.685
65 HZ2 LYS 8 HZ2 LYS 8 3.583 15.355 12.423
66 HZ3 LYS 8 HZ3 LYS 8 4.827 14.236 12.671
67 H LEU 9 H LEU 9 3.407 9.278 7.856
68 HA LEU 9 HA LEU 9 6.215 9.487 8.223
69 HB2 LEU 9 HB2 LEU 9 4.307 7.472 7.293
70 HB3 LEU 9 HB3 LEU 9 5.888 7.370 6.523
71 HG LEU 9 HG LEU 9 5.729 7.516 9.500
72 HD11 LEU 9 HD11 LEU 9 5.667 4.841 8.221
73 HD12 LEU 9 HD12 LEU 9 4.145 5.717 8.374
74 HD13 LEU 9 HD13 LEU 9 5.102 5.351 9.809
75 HD21 LEU 9 HD21 LEU 9 7.594 6.307 7.474
76 HD22 LEU 9 HD22 LEU 9 7.705 5.972 9.201
77 HD23 LEU 9 HD23 LEU 9 7.916 7.620 8.606
78 HN MK8 10 HNA MK8 10 4.097 9.792 5.322
79 HB MK8 10 HB MK8 10 3.283 11.196 3.593
80 HBA MK8 10 HBA MK8 10 4.249 11.522 2.178
81 HD MK8 10 HD MK8 10 1.418 9.913 2.534
82 HDA MK8 10 HDA MK8 10 2.104 10.641 1.097
83 HE MK8 10 HE MK8 10 2.152 8.480 -0.106
84 HG MK8 10 HG MK8 10 4.182 9.233 1.433
85 HGA MK8 10 HGA MK8 10 3.512 8.654 2.950
86 HB1 MK8 10 HB1 MK8 10 6.471 10.123 1.968
87 HB1A MK8 10 HB1A MK8 10 7.363 9.792 3.439
88 HB1B MK8 10 HB1B MK8 10 6.072 8.703 2.957
89 H GLN 11 H GLN 11 4.514 12.359 5.357
90 HA GLN 11 HA GLN 11 5.891 14.672 4.614
91 HB2 GLN 11 HB2 GLN 11 3.807 14.206 6.229
92 HB3 GLN 11 HB3 GLN 11 5.058 14.389 7.452
93 HG2 GLN 11 HG2 GLN 11 5.532 16.530 5.830
94 HG3 GLN 11 HG3 GLN 11 3.776 16.388 5.758
95 HE21 GLN 11 HE21 GLN 11 2.566 16.701 7.617
96 HE22 GLN 11 HE22 GLN 11 3.220 17.438 9.034
97 H ALA 12 H ALA 12 6.877 12.003 6.547
98 HA ALA 12 HA ALA 12 9.025 13.437 7.864
99 HB1 ALA 12 HB1 ALA 12 8.598 10.459 7.805
100 HB2 ALA 12 HB2 ALA 12 9.509 11.405 8.984
101 HB3 ALA 12 HB3 ALA 12 7.751 11.535 8.915
102 H ALA 13 H ALA 13 8.657 11.049 5.276
103 HA ALA 13 HA ALA 13 11.523 11.216 4.699
104 HB1 ALA 13 HB1 ALA 13 10.506 8.983 4.851
105 HB2 ALA 13 HB2 ALA 13 9.439 9.392 3.508
106 HB3 ALA 13 HB3 ALA 13 11.182 9.300 3.252
107 H ARG 14 H ARG 14 11.562 13.313 3.802
108 HA ARG 14 HA ARG 14 10.373 13.474 1.111
109 HB2 ARG 14 HB2 ARG 14 9.730 15.102 3.262
110 HB3 ARG 14 HB3 ARG 14 10.889 16.061 2.352
111 HG2 ARG 14 HG2 ARG 14 9.519 15.766 0.331
112 HG3 ARG 14 HG3 ARG 14 8.341 14.861 1.286
113 HD2 ARG 14 HD2 ARG 14 7.447 17.003 1.253
114 HD3 ARG 14 HD3 ARG 14 8.298 16.955 2.795
115 HE ARG 14 HE ARG 14 10.005 17.956 0.784
116 HH11 ARG 14 HH11 ARG 14 7.572 20.544 2.634
117 HH12 ARG 14 HH12 ARG 14 7.230 18.845 2.689
118 HH21 ARG 14 HH21 ARG 14 9.414 21.305 1.504
119 HH22 ARG 14 HH22 ARG 14 10.467 20.189 0.705
120 HN1 NH2 15 HN1 NH2 15 12.071 13.075 -0.198
121 HN2 NH2 15 HN2 NH2 15 13.588 13.907 -0.138
Start of MODEL 11
1 H1 ACE 1 H1 ACE 1 -2.135 -0.205 7.992
2 H2 ACE 1 H2 ACE 1 -1.148 1.001 8.853
3 H3 ACE 1 H3 ACE 1 -1.973 -0.289 9.763
4 H ASP 2 H ASP 2 -2.204 2.445 10.283
5 HA ASP 2 HA ASP 2 -5.070 2.814 9.752
6 HB2 ASP 2 HB2 ASP 2 -3.298 3.472 12.053
7 HB3 ASP 2 HB3 ASP 2 -4.665 4.536 11.740
8 HA PRO 3 HA PRO 3 -4.469 6.513 7.473
9 HB2 PRO 3 HB2 PRO 3 -6.486 8.094 8.371
10 HB3 PRO 3 HB3 PRO 3 -6.756 6.688 7.334
11 HG2 PRO 3 HG2 PRO 3 -7.048 6.935 10.303
12 HG3 PRO 3 HG3 PRO 3 -8.115 6.129 9.136
13 HD2 PRO 3 HD2 PRO 3 -6.346 4.773 10.673
14 HD3 PRO 3 HD3 PRO 3 -6.790 4.245 9.038
15 H GLN 4 H GLN 4 -4.243 8.942 7.688
16 HA GLN 4 HA GLN 4 -3.122 10.728 8.539
17 HB2 GLN 4 HB2 GLN 4 -5.025 10.118 10.373
18 HB3 GLN 4 HB3 GLN 4 -3.574 9.981 11.360
19 HG2 GLN 4 HG2 GLN 4 -3.619 12.171 11.629
20 HG3 GLN 4 HG3 GLN 4 -3.275 12.349 9.908
21 HE21 GLN 4 HE21 GLN 4 -5.408 13.064 12.352
22 HE22 GLN 4 HE22 GLN 4 -6.770 13.529 11.398
23 H HIS 5 H HIS 5 -1.849 7.988 8.354
24 HA HIS 5 HA HIS 5 0.504 8.620 10.006
25 HB2 HIS 5 HB2 HIS 5 -1.064 6.514 10.579
26 HB3 HIS 5 HB3 HIS 5 -0.018 5.766 9.372
27 HD1 HIS 5 HD1 HIS 5 2.431 5.363 10.012
28 HD2 HIS 5 HD2 HIS 5 0.208 7.228 12.987
29 HE1 HIS 5 HE1 HIS 5 3.861 5.268 12.081
30 HN MK8 6 HNA MK8 6 -0.709 6.871 7.099
31 HB MK8 6 HB MK8 6 -0.553 5.637 4.913
32 HBA MK8 6 HBA MK8 6 -1.037 7.287 4.634
33 HD MK8 6 HD MK8 6 -1.002 7.700 1.998
34 HDA MK8 6 HDA MK8 6 0.196 8.648 2.834
35 HE MK8 6 HE MK8 6 0.660 6.906 0.321
36 HG MK8 6 HG MK8 6 1.451 6.355 3.155
37 HGA MK8 6 HGA MK8 6 -0.056 5.621 2.692
38 HB1 MK8 6 HB1 MK8 6 2.635 5.958 4.879
39 HB1A MK8 6 HB1A MK8 6 2.663 6.134 6.614
40 HB1B MK8 6 HB1B MK8 6 1.560 4.987 5.891
41 H ARG 7 H ARG 7 -0.362 9.192 5.667
42 HA ARG 7 HA ARG 7 1.195 10.954 4.147
43 HB2 ARG 7 HB2 ARG 7 -1.316 11.028 5.170
44 HB3 ARG 7 HB3 ARG 7 -0.500 12.156 6.246
45 HG2 ARG 7 HG2 ARG 7 0.368 13.260 4.096
46 HG3 ARG 7 HG3 ARG 7 -0.898 12.337 3.287
47 HD2 ARG 7 HD2 ARG 7 -2.259 13.416 5.385
48 HD3 ARG 7 HD3 ARG 7 -1.093 14.688 5.026
49 HE ARG 7 HE ARG 7 -2.263 13.848 2.625
50 HH11 ARG 7 HH11 ARG 7 -4.365 16.454 4.821
51 HH12 ARG 7 HH12 ARG 7 -3.117 15.511 5.564
52 HH21 ARG 7 HH21 ARG 7 -4.814 16.209 2.586
53 HH22 ARG 7 HH22 ARG 7 -3.903 15.085 1.637
54 H LYS 8 H LYS 8 0.906 10.606 7.672
55 HA LYS 8 HA LYS 8 2.605 12.673 8.427
56 HB2 LYS 8 HB2 LYS 8 1.369 11.713 10.161
57 HB3 LYS 8 HB3 LYS 8 1.827 10.077 9.712
58 HG2 LYS 8 HG2 LYS 8 2.881 10.828 11.801
59 HG3 LYS 8 HG3 LYS 8 4.058 10.420 10.552
60 HD2 LYS 8 HD2 LYS 8 4.874 12.502 10.507
61 HD3 LYS 8 HD3 LYS 8 3.263 13.218 10.470
62 HE2 LYS 8 HE2 LYS 8 4.065 13.993 12.485
63 HE3 LYS 8 HE3 LYS 8 3.208 12.534 12.985
64 HZ1 LYS 8 HZ1 LYS 8 6.130 12.881 12.633
65 HZ2 LYS 8 HZ2 LYS 8 5.398 11.367 12.820
66 HZ3 LYS 8 HZ3 LYS 8 5.296 12.515 14.057
67 H LEU 9 H LEU 9 3.370 9.261 7.797
68 HA LEU 9 HA LEU 9 6.152 9.534 8.295
69 HB2 LEU 9 HB2 LEU 9 4.330 7.465 7.327
70 HB3 LEU 9 HB3 LEU 9 5.938 7.381 6.610
71 HG LEU 9 HG LEU 9 5.660 7.566 9.579
72 HD11 LEU 9 HD11 LEU 9 4.643 5.607 9.774
73 HD12 LEU 9 HD12 LEU 9 5.914 4.845 8.821
74 HD13 LEU 9 HD13 LEU 9 4.486 5.504 8.022
75 HD21 LEU 9 HD21 LEU 9 7.677 6.620 7.595
76 HD22 LEU 9 HD22 LEU 9 7.675 5.942 9.221
77 HD23 LEU 9 HD23 LEU 9 7.880 7.678 8.992
78 HN MK8 10 HNA MK8 10 4.179 9.742 5.276
79 HB MK8 10 HB MK8 10 3.464 11.144 3.487
80 HBA MK8 10 HBA MK8 10 4.515 11.476 2.135
81 HD MK8 10 HD MK8 10 1.685 10.028 2.249
82 HDA MK8 10 HDA MK8 10 2.510 10.568 0.812
83 HE MK8 10 HE MK8 10 2.430 8.363 -0.237
84 HG MK8 10 HG MK8 10 4.494 9.171 1.390
85 HGA MK8 10 HGA MK8 10 3.691 8.614 2.852
86 HB1 MK8 10 HB1 MK8 10 7.565 9.720 3.578
87 HB1A MK8 10 HB1A MK8 10 6.284 8.647 3.022
88 HB1B MK8 10 HB1B MK8 10 6.746 10.061 2.063
89 H GLN 11 H GLN 11 4.538 12.319 5.291
90 HA GLN 11 HA GLN 11 5.914 14.644 4.574
91 HB2 GLN 11 HB2 GLN 11 3.742 14.160 6.075
92 HB3 GLN 11 HB3 GLN 11 4.913 14.428 7.359
93 HG2 GLN 11 HG2 GLN 11 5.309 16.489 5.499
94 HG3 GLN 11 HG3 GLN 11 3.565 16.332 5.705
95 HE21 GLN 11 HE21 GLN 11 3.075 15.849 8.187
96 HE22 GLN 11 HE22 GLN 11 3.763 17.015 9.259
97 H ALA 12 H ALA 12 6.814 12.039 6.637
98 HA ALA 12 HA ALA 12 8.796 13.505 8.126
99 HB1 ALA 12 HB1 ALA 12 9.239 11.518 9.250
100 HB2 ALA 12 HB2 ALA 12 7.525 11.389 8.855
101 HB3 ALA 12 HB3 ALA 12 8.721 10.519 7.892
102 H ALA 13 H ALA 13 8.705 11.543 5.228
103 HA ALA 13 HA ALA 13 10.259 11.071 3.631
104 HB1 ALA 13 HB1 ALA 13 10.980 13.736 4.642
105 HB2 ALA 13 HB2 ALA 13 12.250 12.892 3.753
106 HB3 ALA 13 HB3 ALA 13 10.685 13.185 2.993
107 H ARG 14 H ARG 14 11.003 9.117 4.433
108 HA ARG 14 HA ARG 14 12.507 7.612 5.235
109 HB2 ARG 14 HB2 ARG 14 13.959 9.291 3.787
110 HB3 ARG 14 HB3 ARG 14 14.650 9.681 5.355
111 HG2 ARG 14 HG2 ARG 14 16.051 8.034 4.475
112 HG3 ARG 14 HG3 ARG 14 15.028 7.178 5.629
113 HD2 ARG 14 HD2 ARG 14 14.004 7.318 2.870
114 HD3 ARG 14 HD3 ARG 14 15.470 6.362 3.091
115 HE ARG 14 HE ARG 14 12.823 5.699 3.973
116 HH11 ARG 14 HH11 ARG 14 16.005 3.724 5.387
117 HH12 ARG 14 HH12 ARG 14 16.221 5.244 4.583
118 HH21 ARG 14 HH21 ARG 14 13.905 2.847 5.640
119 HH22 ARG 14 HH22 ARG 14 12.526 3.700 5.031
120 HN1 NH2 15 HN1 NH2 15 10.978 9.348 7.090
121 HN2 NH2 15 HN2 NH2 15 11.838 9.310 8.593
Start of MODEL 12
1 H1 ACE 1 H1 ACE 1 -4.719 0.325 9.168
2 H2 ACE 1 H2 ACE 1 -5.961 1.065 10.209
3 H3 ACE 1 H3 ACE 1 -5.987 1.353 8.452
4 H ASP 2 H ASP 2 -5.955 3.308 10.500
5 HA ASP 2 HA ASP 2 -5.001 5.334 10.909
6 HB2 ASP 2 HB2 ASP 2 -2.400 3.792 10.878
7 HB3 ASP 2 HB3 ASP 2 -2.707 5.332 11.675
8 HA PRO 3 HA PRO 3 -3.842 5.796 6.432
9 HB2 PRO 3 HB2 PRO 3 -5.745 7.652 5.885
10 HB3 PRO 3 HB3 PRO 3 -6.044 5.913 5.788
11 HG2 PRO 3 HG2 PRO 3 -6.719 7.832 7.985
12 HG3 PRO 3 HG3 PRO 3 -7.704 6.526 7.299
13 HD2 PRO 3 HD2 PRO 3 -6.358 6.263 9.634
14 HD3 PRO 3 HD3 PRO 3 -6.630 4.899 8.528
15 H GLN 4 H GLN 4 -4.634 8.150 8.941
16 HA GLN 4 HA GLN 4 -3.397 10.384 7.751
17 HB2 GLN 4 HB2 GLN 4 -3.567 11.439 9.892
18 HB3 GLN 4 HB3 GLN 4 -5.005 10.447 9.673
19 HG2 GLN 4 HG2 GLN 4 -3.418 8.688 10.939
20 HG3 GLN 4 HG3 GLN 4 -2.803 10.199 11.611
21 HE21 GLN 4 HE21 GLN 4 -3.889 8.569 13.361
22 HE22 GLN 4 HE22 GLN 4 -5.459 9.092 13.849
23 H HIS 5 H HIS 5 -2.144 7.681 9.539
24 HA HIS 5 HA HIS 5 0.376 8.861 10.187
25 HB2 HIS 5 HB2 HIS 5 -0.887 6.718 11.149
26 HB3 HIS 5 HB3 HIS 5 0.102 5.904 9.943
27 HD1 HIS 5 HD1 HIS 5 2.743 7.350 10.205
28 HD2 HIS 5 HD2 HIS 5 0.421 6.257 13.473
29 HE1 HIS 5 HE1 HIS 5 4.333 7.234 12.151
30 HN MK8 6 HNA MK8 6 -0.886 7.027 7.379
31 HB MK8 6 HB MK8 6 -0.705 5.646 5.196
32 HBA MK8 6 HBA MK8 6 -1.146 7.298 4.878
33 HD MK8 6 HD MK8 6 -1.075 7.802 2.354
34 HDA MK8 6 HDA MK8 6 0.232 8.651 3.144
35 HE MK8 6 HE MK8 6 0.539 6.838 0.657
36 HG MK8 6 HG MK8 6 1.317 6.279 3.435
37 HGA MK8 6 HGA MK8 6 -0.236 5.647 2.961
38 HB1 MK8 6 HB1 MK8 6 1.349 4.974 6.257
39 HB1A MK8 6 HB1A MK8 6 2.431 5.867 5.185
40 HB1B MK8 6 HB1B MK8 6 2.510 6.113 6.906
41 H ARG 7 H ARG 7 -0.449 9.251 5.937
42 HA ARG 7 HA ARG 7 1.182 10.881 4.356
43 HB2 ARG 7 HB2 ARG 7 -1.232 11.286 4.981
44 HB3 ARG 7 HB3 ARG 7 -0.658 11.843 6.546
45 HG2 ARG 7 HG2 ARG 7 0.630 13.608 5.438
46 HG3 ARG 7 HG3 ARG 7 0.020 13.059 3.877
47 HD2 ARG 7 HD2 ARG 7 -2.074 13.546 5.855
48 HD3 ARG 7 HD3 ARG 7 -1.130 14.981 5.456
49 HE ARG 7 HE ARG 7 -2.017 13.505 3.155
50 HH11 ARG 7 HH11 ARG 7 -4.018 16.720 4.455
51 HH12 ARG 7 HH12 ARG 7 -2.858 15.951 5.486
52 HH21 ARG 7 HH21 ARG 7 -4.408 15.898 2.352
53 HH22 ARG 7 HH22 ARG 7 -3.542 14.510 1.788
54 H LYS 8 H LYS 8 0.967 10.596 7.889
55 HA LYS 8 HA LYS 8 2.735 12.575 8.639
56 HB2 LYS 8 HB2 LYS 8 1.605 11.529 10.394
57 HB3 LYS 8 HB3 LYS 8 2.034 9.917 9.838
58 HG2 LYS 8 HG2 LYS 8 3.207 10.564 11.898
59 HG3 LYS 8 HG3 LYS 8 4.311 10.221 10.563
60 HD2 LYS 8 HD2 LYS 8 5.140 12.294 10.604
61 HD3 LYS 8 HD3 LYS 8 3.530 13.015 10.642
62 HE2 LYS 8 HE2 LYS 8 3.462 13.064 12.940
63 HE3 LYS 8 HE3 LYS 8 4.605 11.733 13.110
64 HZ1 LYS 8 HZ1 LYS 8 6.396 13.113 12.792
65 HZ2 LYS 8 HZ2 LYS 8 5.351 14.132 13.644
66 HZ3 LYS 8 HZ3 LYS 8 5.504 14.290 11.967
67 H LEU 9 H LEU 9 3.469 9.222 7.738
68 HA LEU 9 HA LEU 9 6.280 9.484 8.116
69 HB2 LEU 9 HB2 LEU 9 4.415 7.451 7.154
70 HB3 LEU 9 HB3 LEU 9 5.977 7.417 6.341
71 HG LEU 9 HG LEU 9 5.869 7.448 9.328
72 HD11 LEU 9 HD11 LEU 9 5.117 5.358 9.549
73 HD12 LEU 9 HD12 LEU 9 6.032 4.789 8.153
74 HD13 LEU 9 HD13 LEU 9 4.462 5.555 7.923
75 HD21 LEU 9 HD21 LEU 9 8.050 7.622 8.617
76 HD22 LEU 9 HD22 LEU 9 7.777 6.626 7.185
77 HD23 LEU 9 HD23 LEU 9 7.877 5.873 8.778
78 HN MK8 10 HNA MK8 10 4.134 9.865 5.232
79 HB MK8 10 HB MK8 10 3.342 11.355 3.463
80 HBA MK8 10 HBA MK8 10 4.343 11.576 2.052
81 HD MK8 10 HD MK8 10 1.496 10.158 2.291
82 HDA MK8 10 HDA MK8 10 2.326 10.580 0.817
83 HE MK8 10 HE MK8 10 2.204 8.334 -0.084
84 HG MK8 10 HG MK8 10 4.285 9.194 1.506
85 HGA MK8 10 HGA MK8 10 3.488 8.796 3.018
86 HB1 MK8 10 HB1 MK8 10 7.460 9.980 3.376
87 HB1A MK8 10 HB1A MK8 10 6.192 8.875 2.865
88 HB1B MK8 10 HB1B MK8 10 6.555 10.325 1.913
89 H GLN 11 H GLN 11 4.522 12.452 5.354
90 HA GLN 11 HA GLN 11 5.900 14.784 4.686
91 HB2 GLN 11 HB2 GLN 11 3.838 14.225 6.332
92 HB3 GLN 11 HB3 GLN 11 5.110 14.458 7.521
93 HG2 GLN 11 HG2 GLN 11 5.044 16.527 5.468
94 HG3 GLN 11 HG3 GLN 11 3.564 16.426 6.422
95 HE21 GLN 11 HE21 GLN 11 6.832 17.392 6.349
96 HE22 GLN 11 HE22 GLN 11 6.933 17.987 7.970
97 H ALA 12 H ALA 12 6.885 12.055 6.542
98 HA ALA 12 HA ALA 12 8.964 13.370 8.012
99 HB1 ALA 12 HB1 ALA 12 7.810 11.221 8.673
100 HB2 ALA 12 HB2 ALA 12 8.781 10.423 7.438
101 HB3 ALA 12 HB3 ALA 12 9.569 11.221 8.796
102 H ALA 13 H ALA 13 8.759 11.601 4.976
103 HA ALA 13 HA ALA 13 11.475 12.517 4.338
104 HB1 ALA 13 HB1 ALA 13 10.559 9.818 3.429
105 HB2 ALA 13 HB2 ALA 13 12.198 10.452 3.574
106 HB3 ALA 13 HB3 ALA 13 11.284 10.029 5.023
107 H ARG 14 H ARG 14 11.373 13.782 2.610
108 HA ARG 14 HA ARG 14 10.721 14.715 0.640
109 HB2 ARG 14 HB2 ARG 14 11.461 12.389 -0.093
110 HB3 ARG 14 HB3 ARG 14 9.756 11.966 -0.131
111 HG2 ARG 14 HG2 ARG 14 9.555 14.062 -1.667
112 HG3 ARG 14 HG3 ARG 14 11.287 13.812 -1.898
113 HD2 ARG 14 HD2 ARG 14 9.873 11.318 -2.120
114 HD3 ARG 14 HD3 ARG 14 9.174 12.514 -3.209
115 HE ARG 14 HE ARG 14 11.988 12.544 -3.419
116 HH11 ARG 14 HH11 ARG 14 9.968 9.902 -5.650
117 HH12 ARG 14 HH12 ARG 14 9.214 10.615 -4.262
118 HH21 ARG 14 HH21 ARG 14 12.120 10.469 -6.205
119 HH22 ARG 14 HH22 ARG 14 12.991 11.611 -5.243
120 HN1 NH2 15 HN1 NH2 15 9.064 15.918 1.762
121 HN2 NH2 15 HN2 NH2 15 7.391 15.568 1.479
Start of MODEL 13
1 H1 ACE 1 H1 ACE 1 -4.131 0.743 11.359
2 H2 ACE 1 H2 ACE 1 -2.883 2.011 11.351
3 H3 ACE 1 H3 ACE 1 -4.025 1.895 12.712
4 H ASP 2 H ASP 2 -3.327 3.946 10.574
5 HA ASP 2 HA ASP 2 -5.923 4.296 9.290
6 HB2 ASP 2 HB2 ASP 2 -4.855 5.981 11.495
7 HB3 ASP 2 HB3 ASP 2 -5.636 6.815 10.155
8 HA PRO 3 HA PRO 3 -3.617 6.028 5.984
9 HB2 PRO 3 HB2 PRO 3 -5.272 7.977 5.069
10 HB3 PRO 3 HB3 PRO 3 -5.598 6.252 4.844
11 HG2 PRO 3 HG2 PRO 3 -6.709 8.142 6.885
12 HG3 PRO 3 HG3 PRO 3 -7.547 6.897 5.938
13 HD2 PRO 3 HD2 PRO 3 -6.803 6.517 8.514
14 HD3 PRO 3 HD3 PRO 3 -6.853 5.196 7.329
15 H GLN 4 H GLN 4 -4.616 8.095 8.583
16 HA GLN 4 HA GLN 4 -3.387 10.495 7.805
17 HB2 GLN 4 HB2 GLN 4 -4.955 9.816 9.865
18 HB3 GLN 4 HB3 GLN 4 -3.400 9.769 10.685
19 HG2 GLN 4 HG2 GLN 4 -3.932 11.932 11.062
20 HG3 GLN 4 HG3 GLN 4 -3.124 12.122 9.506
21 HE21 GLN 4 HE21 GLN 4 -6.358 11.297 10.728
22 HE22 GLN 4 HE22 GLN 4 -7.218 12.323 9.634
23 H HIS 5 H HIS 5 -2.154 7.745 9.668
24 HA HIS 5 HA HIS 5 0.385 8.867 10.210
25 HB2 HIS 5 HB2 HIS 5 -0.918 6.681 11.107
26 HB3 HIS 5 HB3 HIS 5 0.181 5.922 9.960
27 HD1 HIS 5 HD1 HIS 5 2.791 7.160 10.353
28 HD2 HIS 5 HD2 HIS 5 0.203 6.579 13.551
29 HE1 HIS 5 HE1 HIS 5 4.242 7.179 12.406
30 HN MK8 6 HNA MK8 6 -0.893 7.053 7.380
31 HB MK8 6 HB MK8 6 -0.615 5.592 5.186
32 HBA MK8 6 HBA MK8 6 -1.120 7.222 4.872
33 HD MK8 6 HD MK8 6 -1.104 7.682 2.356
34 HDA MK8 6 HDA MK8 6 0.133 8.642 3.126
35 HE MK8 6 HE MK8 6 0.509 6.863 0.624
36 HG MK8 6 HG MK8 6 1.416 6.406 3.466
37 HGA MK8 6 HGA MK8 6 -0.051 5.599 2.976
38 HB1 MK8 6 HB1 MK8 6 2.481 5.891 5.224
39 HB1A MK8 6 HB1A MK8 6 2.554 6.146 6.945
40 HB1B MK8 6 HB1B MK8 6 1.413 4.989 6.300
41 H ARG 7 H ARG 7 -0.465 9.273 5.966
42 HA ARG 7 HA ARG 7 1.161 10.903 4.381
43 HB2 ARG 7 HB2 ARG 7 -1.251 11.304 5.038
44 HB3 ARG 7 HB3 ARG 7 -0.649 11.882 6.587
45 HG2 ARG 7 HG2 ARG 7 0.600 13.124 4.241
46 HG3 ARG 7 HG3 ARG 7 -1.122 13.449 4.433
47 HD2 ARG 7 HD2 ARG 7 0.900 13.804 6.636
48 HD3 ARG 7 HD3 ARG 7 0.416 15.099 5.541
49 HE ARG 7 HE ARG 7 -1.032 14.140 7.790
50 HH11 ARG 7 HH11 ARG 7 -3.000 16.076 4.891
51 HH12 ARG 7 HH12 ARG 7 -1.430 15.416 4.575
52 HH21 ARG 7 HH21 ARG 7 -3.949 15.844 6.963
53 HH22 ARG 7 HH22 ARG 7 -3.100 15.008 8.217
54 H LYS 8 H LYS 8 0.967 10.608 7.915
55 HA LYS 8 HA LYS 8 2.748 12.578 8.659
56 HB2 LYS 8 HB2 LYS 8 1.624 11.529 10.416
57 HB3 LYS 8 HB3 LYS 8 2.042 9.919 9.853
58 HG2 LYS 8 HG2 LYS 8 3.231 10.555 11.909
59 HG3 LYS 8 HG3 LYS 8 4.326 10.214 10.566
60 HD2 LYS 8 HD2 LYS 8 5.142 12.295 10.571
61 HD3 LYS 8 HD3 LYS 8 3.535 13.014 10.697
62 HE2 LYS 8 HE2 LYS 8 3.711 12.116 13.172
63 HE3 LYS 8 HE3 LYS 8 5.440 12.210 12.840
64 HZ1 LYS 8 HZ1 LYS 8 5.221 14.527 12.326
65 HZ2 LYS 8 HZ2 LYS 8 4.531 14.247 13.846
66 HZ3 LYS 8 HZ3 LYS 8 3.538 14.465 12.493
67 H LEU 9 H LEU 9 3.464 9.224 7.742
68 HA LEU 9 HA LEU 9 6.275 9.477 8.106
69 HB2 LEU 9 HB2 LEU 9 4.398 7.453 7.147
70 HB3 LEU 9 HB3 LEU 9 5.957 7.417 6.326
71 HG LEU 9 HG LEU 9 5.865 7.438 9.313
72 HD11 LEU 9 HD11 LEU 9 5.855 4.950 9.241
73 HD12 LEU 9 HD12 LEU 9 5.390 5.047 7.542
74 HD13 LEU 9 HD13 LEU 9 4.320 5.689 8.787
75 HD21 LEU 9 HD21 LEU 9 7.736 6.337 7.223
76 HD22 LEU 9 HD22 LEU 9 7.910 6.046 8.952
77 HD23 LEU 9 HD23 LEU 9 8.022 7.689 8.318
78 HN MK8 10 HNA MK8 10 4.115 9.869 5.237
79 HB MK8 10 HB MK8 10 3.320 11.362 3.490
80 HBA MK8 10 HBA MK8 10 4.306 11.595 2.072
81 HD MK8 10 HD MK8 10 1.447 10.134 2.355
82 HDA MK8 10 HDA MK8 10 2.243 10.617 0.880
83 HE MK8 10 HE MK8 10 2.159 8.389 -0.080
84 HG MK8 10 HG MK8 10 4.234 9.227 1.496
85 HGA MK8 10 HGA MK8 10 3.470 8.803 3.018
86 HB1 MK8 10 HB1 MK8 10 7.437 9.980 3.344
87 HB1A MK8 10 HB1A MK8 10 6.162 8.860 2.878
88 HB1B MK8 10 HB1B MK8 10 6.498 10.297 1.897
89 H GLN 11 H GLN 11 4.513 12.458 5.363
90 HA GLN 11 HA GLN 11 5.897 14.788 4.695
91 HB2 GLN 11 HB2 GLN 11 3.838 14.242 6.339
92 HB3 GLN 11 HB3 GLN 11 5.115 14.439 7.532
93 HG2 GLN 11 HG2 GLN 11 4.830 16.510 5.425
94 HG3 GLN 11 HG3 GLN 11 3.642 16.466 6.725
95 HE21 GLN 11 HE21 GLN 11 6.614 17.624 5.772
96 HE22 GLN 11 HE22 GLN 11 7.219 18.113 7.315
97 H ALA 12 H ALA 12 6.883 12.051 6.536
98 HA ALA 12 HA ALA 12 9.436 13.393 7.110
99 HB1 ALA 12 HB1 ALA 12 9.566 12.484 9.296
100 HB2 ALA 12 HB2 ALA 12 7.974 13.232 9.154
101 HB3 ALA 12 HB3 ALA 12 8.141 11.480 9.038
102 H ALA 13 H ALA 13 10.028 12.270 5.106
103 HA ALA 13 HA ALA 13 9.998 9.476 4.829
104 HB1 ALA 13 HB1 ALA 13 11.671 9.814 3.071
105 HB2 ALA 13 HB2 ALA 13 10.339 10.965 2.937
106 HB3 ALA 13 HB3 ALA 13 11.890 11.482 3.605
107 H ARG 14 H ARG 14 11.932 8.061 4.766
108 HA ARG 14 HA ARG 14 13.661 7.014 5.810
109 HB2 ARG 14 HB2 ARG 14 14.547 9.574 5.264
110 HB3 ARG 14 HB3 ARG 14 14.903 9.385 6.976
111 HG2 ARG 14 HG2 ARG 14 16.839 8.655 5.936
112 HG3 ARG 14 HG3 ARG 14 15.981 7.155 6.298
113 HD2 ARG 14 HD2 ARG 14 15.354 6.835 4.076
114 HD3 ARG 14 HD3 ARG 14 15.632 8.525 3.656
115 HE ARG 14 HE ARG 14 18.036 7.226 4.463
116 HH11 ARG 14 HH11 ARG 14 17.022 7.280 0.591
117 HH12 ARG 14 HH12 ARG 14 15.827 7.614 1.801
118 HH21 ARG 14 HH21 ARG 14 19.176 6.806 1.207
119 HH22 ARG 14 HH22 ARG 14 19.617 6.784 2.880
120 HN1 NH2 15 HN1 NH2 15 14.989 7.164 8.089
121 HN2 NH2 15 HN2 NH2 15 13.938 7.276 9.460
Start of MODEL 14
1 H1 ACE 1 H1 ACE 1 -2.956 0.528 10.484
2 H2 ACE 1 H2 ACE 1 -2.051 1.945 11.063
3 H3 ACE 1 H3 ACE 1 -3.464 1.361 11.973
4 H ASP 2 H ASP 2 -3.489 3.902 11.408
5 HA ASP 2 HA ASP 2 -5.690 4.136 9.538
6 HB2 ASP 2 HB2 ASP 2 -4.587 5.741 11.758
7 HB3 ASP 2 HB3 ASP 2 -5.280 6.670 10.431
8 HA PRO 3 HA PRO 3 -3.553 5.902 6.141
9 HB2 PRO 3 HB2 PRO 3 -5.261 7.845 5.316
10 HB3 PRO 3 HB3 PRO 3 -5.586 6.121 5.096
11 HG2 PRO 3 HG2 PRO 3 -6.614 7.989 7.197
12 HG3 PRO 3 HG3 PRO 3 -7.487 6.742 6.283
13 HD2 PRO 3 HD2 PRO 3 -6.621 6.353 8.820
14 HD3 PRO 3 HD3 PRO 3 -6.716 5.038 7.631
15 H GLN 4 H GLN 4 -4.704 8.163 8.588
16 HA GLN 4 HA GLN 4 -3.407 10.478 7.803
17 HB2 GLN 4 HB2 GLN 4 -3.996 9.416 10.565
18 HB3 GLN 4 HB3 GLN 4 -3.366 11.030 10.272
19 HG2 GLN 4 HG2 GLN 4 -5.342 11.554 8.931
20 HG3 GLN 4 HG3 GLN 4 -5.976 9.938 9.243
21 HE21 GLN 4 HE21 GLN 4 -7.633 11.808 9.917
22 HE22 GLN 4 HE22 GLN 4 -7.662 12.101 11.619
23 H HIS 5 H HIS 5 -2.154 7.727 9.630
24 HA HIS 5 HA HIS 5 0.377 8.883 10.200
25 HB2 HIS 5 HB2 HIS 5 -0.883 6.741 11.173
26 HB3 HIS 5 HB3 HIS 5 0.106 5.926 9.965
27 HD1 HIS 5 HD1 HIS 5 2.751 6.267 10.231
28 HD2 HIS 5 HD2 HIS 5 0.424 7.405 13.479
29 HE1 HIS 5 HE1 HIS 5 4.343 6.444 12.168
30 HN MK8 6 HNA MK8 6 -0.887 7.060 7.365
31 HB MK8 6 HB MK8 6 -0.592 5.589 5.149
32 HBA MK8 6 HBA MK8 6 -1.087 7.220 4.819
33 HD MK8 6 HD MK8 6 -1.080 7.646 2.335
34 HDA MK8 6 HDA MK8 6 0.138 8.639 3.099
35 HE MK8 6 HE MK8 6 0.535 6.870 0.595
36 HG MK8 6 HG MK8 6 1.476 6.452 3.464
37 HGA MK8 6 HGA MK8 6 0.042 5.592 2.959
38 HB1 MK8 6 HB1 MK8 6 2.536 6.138 6.963
39 HB1A MK8 6 HB1A MK8 6 1.423 4.987 6.272
40 HB1B MK8 6 HB1B MK8 6 2.515 5.909 5.236
41 H ARG 7 H ARG 7 -0.463 9.271 5.961
42 HA ARG 7 HA ARG 7 1.169 10.895 4.371
43 HB2 ARG 7 HB2 ARG 7 -1.192 11.397 4.879
44 HB3 ARG 7 HB3 ARG 7 -0.753 11.737 6.547
45 HG2 ARG 7 HG2 ARG 7 0.386 13.694 5.976
46 HG3 ARG 7 HG3 ARG 7 0.480 13.244 4.272
47 HD2 ARG 7 HD2 ARG 7 -2.082 13.858 5.737
48 HD3 ARG 7 HD3 ARG 7 -1.190 15.022 4.757
49 HE ARG 7 HE ARG 7 -2.939 12.988 3.815
50 HH11 ARG 7 HH11 ARG 7 -0.195 14.511 1.328
51 HH12 ARG 7 HH12 ARG 7 -0.019 14.720 3.040
52 HH21 ARG 7 HH21 ARG 7 -1.994 13.366 0.490
53 HH22 ARG 7 HH22 ARG 7 -3.181 12.707 1.564
54 H LYS 8 H LYS 8 0.976 10.600 7.904
55 HA LYS 8 HA LYS 8 2.754 12.573 8.649
56 HB2 LYS 8 HB2 LYS 8 1.632 11.528 10.407
57 HB3 LYS 8 HB3 LYS 8 2.047 9.913 9.843
58 HG2 LYS 8 HG2 LYS 8 3.237 10.547 11.898
59 HG3 LYS 8 HG3 LYS 8 4.329 10.201 10.555
60 HD2 LYS 8 HD2 LYS 8 5.178 12.265 10.605
61 HD3 LYS 8 HD3 LYS 8 3.575 12.999 10.637
62 HE2 LYS 8 HE2 LYS 8 3.494 13.036 12.940
63 HE3 LYS 8 HE3 LYS 8 4.651 11.715 13.106
64 HZ1 LYS 8 HZ1 LYS 8 5.485 13.986 13.716
65 HZ2 LYS 8 HZ2 LYS 8 5.408 14.387 12.074
66 HZ3 LYS 8 HZ3 LYS 8 6.434 13.146 12.595
67 H LEU 9 H LEU 9 3.470 9.218 7.734
68 HA LEU 9 HA LEU 9 6.281 9.466 8.100
69 HB2 LEU 9 HB2 LEU 9 4.404 7.448 7.133
70 HB3 LEU 9 HB3 LEU 9 5.963 7.413 6.313
71 HG LEU 9 HG LEU 9 5.870 7.424 9.299
72 HD11 LEU 9 HD11 LEU 9 6.051 4.761 8.213
73 HD12 LEU 9 HD12 LEU 9 4.506 5.510 7.809
74 HD13 LEU 9 HD13 LEU 9 5.013 5.387 9.494
75 HD21 LEU 9 HD21 LEU 9 7.744 6.397 7.184
76 HD22 LEU 9 HD22 LEU 9 7.901 5.982 8.891
77 HD23 LEU 9 HD23 LEU 9 8.034 7.664 8.377
78 HN MK8 10 HNA MK8 10 4.121 9.869 5.237
79 HB MK8 10 HB MK8 10 3.318 11.366 3.491
80 HBA MK8 10 HBA MK8 10 4.303 11.608 2.074
81 HD MK8 10 HD MK8 10 1.442 10.144 2.337
82 HDA MK8 10 HDA MK8 10 2.245 10.640 0.870
83 HE MK8 10 HE MK8 10 2.170 8.419 -0.106
84 HG MK8 10 HG MK8 10 4.232 9.243 1.482
85 HGA MK8 10 HGA MK8 10 3.463 8.810 2.998
86 HB1 MK8 10 HB1 MK8 10 6.131 8.864 2.848
87 HB1A MK8 10 HB1A MK8 10 6.515 10.310 1.900
88 HB1B MK8 10 HB1B MK8 10 7.420 9.939 3.357
89 H GLN 11 H GLN 11 4.517 12.453 5.359
90 HA GLN 11 HA GLN 11 5.895 14.787 4.697
91 HB2 GLN 11 HB2 GLN 11 3.871 14.123 6.440
92 HB3 GLN 11 HB3 GLN 11 5.178 14.575 7.529
93 HG2 GLN 11 HG2 GLN 11 3.683 16.448 6.970
94 HG3 GLN 11 HG3 GLN 11 5.361 16.736 6.509
95 HE21 GLN 11 HE21 GLN 11 5.594 17.643 4.610
96 HE22 GLN 11 HE22 GLN 11 4.537 17.473 3.253
97 H ALA 12 H ALA 12 6.882 12.051 6.539
98 HA ALA 12 HA ALA 12 9.274 13.501 7.465
99 HB1 ALA 12 HB1 ALA 12 7.613 12.241 9.078
100 HB2 ALA 12 HB2 ALA 12 8.560 10.838 8.581
101 HB3 ALA 12 HB3 ALA 12 9.355 12.212 9.350
102 H ALA 13 H ALA 13 8.985 12.512 4.791
103 HA ALA 13 HA ALA 13 10.162 10.013 4.357
104 HB1 ALA 13 HB1 ALA 13 10.469 10.679 2.112
105 HB2 ALA 13 HB2 ALA 13 9.003 11.488 2.664
106 HB3 ALA 13 HB3 ALA 13 10.514 12.387 2.547
107 H ARG 14 H ARG 14 11.591 13.167 4.969
108 HA ARG 14 HA ARG 14 14.203 11.854 5.248
109 HB2 ARG 14 HB2 ARG 14 13.477 13.886 3.333
110 HB3 ARG 14 HB3 ARG 14 14.717 14.492 4.423
111 HG2 ARG 14 HG2 ARG 14 16.231 13.441 3.202
112 HG3 ARG 14 HG3 ARG 14 15.521 11.906 3.705
113 HD2 ARG 14 HD2 ARG 14 15.631 12.005 1.294
114 HD3 ARG 14 HD3 ARG 14 13.948 12.042 1.817
115 HE ARG 14 HE ARG 14 15.103 14.643 1.391
116 HH11 ARG 14 HH11 ARG 14 12.787 12.904 -1.370
117 HH12 ARG 14 HH12 ARG 14 13.442 11.958 -0.074
118 HH21 ARG 14 HH21 ARG 14 13.246 15.144 -1.504
119 HH22 ARG 14 HH22 ARG 14 14.247 15.898 -0.310
120 HN1 NH2 15 HN1 NH2 15 15.796 13.344 6.432
121 HN2 NH2 15 HN2 NH2 15 15.165 14.213 7.792
Start of MODEL 15
1 H1 ACE 1 H1 ACE 1 -4.514 0.137 6.901
2 H2 ACE 1 H2 ACE 1 -6.056 0.714 7.574
3 H3 ACE 1 H3 ACE 1 -5.532 1.257 5.963
4 H ASP 2 H ASP 2 -6.238 2.797 8.309
5 HA ASP 2 HA ASP 2 -5.571 4.736 9.300
6 HB2 ASP 2 HB2 ASP 2 -3.119 3.029 9.748
7 HB3 ASP 2 HB3 ASP 2 -3.330 4.625 10.466
8 HA PRO 3 HA PRO 3 -3.265 6.012 5.455
9 HB2 PRO 3 HB2 PRO 3 -5.118 7.827 4.648
10 HB3 PRO 3 HB3 PRO 3 -5.195 6.116 4.210
11 HG2 PRO 3 HG2 PRO 3 -6.664 7.585 6.364
12 HG3 PRO 3 HG3 PRO 3 -7.270 6.366 5.229
13 HD2 PRO 3 HD2 PRO 3 -6.625 5.778 7.792
14 HD3 PRO 3 HD3 PRO 3 -6.425 4.612 6.468
15 H GLN 4 H GLN 4 -4.441 7.448 8.315
16 HA GLN 4 HA GLN 4 -3.699 10.134 7.920
17 HB2 GLN 4 HB2 GLN 4 -3.780 8.550 10.495
18 HB3 GLN 4 HB3 GLN 4 -3.732 10.305 10.372
19 HG2 GLN 4 HG2 GLN 4 -5.909 9.178 8.832
20 HG3 GLN 4 HG3 GLN 4 -5.985 8.710 10.530
21 HE21 GLN 4 HE21 GLN 4 -6.779 10.119 11.944
22 HE22 GLN 4 HE22 GLN 4 -7.119 11.781 11.616
23 H HIS 5 H HIS 5 -1.982 7.668 9.848
24 HA HIS 5 HA HIS 5 0.389 9.123 10.131
25 HB2 HIS 5 HB2 HIS 5 1.275 7.231 11.123
26 HB3 HIS 5 HB3 HIS 5 -0.449 6.925 11.295
27 HD1 HIS 5 HD1 HIS 5 2.537 5.850 9.271
28 HD2 HIS 5 HD2 HIS 5 -1.394 4.696 9.965
29 HE1 HIS 5 HE1 HIS 5 2.300 3.592 8.193
30 HN MK8 6 HNA MK8 6 -0.749 7.062 7.425
31 HB MK8 6 HB MK8 6 -0.604 5.787 5.163
32 HBA MK8 6 HBA MK8 6 -1.095 7.421 4.844
33 HD MK8 6 HD MK8 6 -1.286 7.580 2.290
34 HDA MK8 6 HDA MK8 6 -0.217 8.755 3.013
35 HE MK8 6 HE MK8 6 0.274 7.080 0.478
36 HG MK8 6 HG MK8 6 1.419 6.773 3.410
37 HGA MK8 6 HGA MK8 6 0.091 5.716 2.994
38 HB1 MK8 6 HB1 MK8 6 1.489 5.204 6.075
39 HB1A MK8 6 HB1A MK8 6 2.579 6.232 5.142
40 HB1B MK8 6 HB1B MK8 6 2.528 6.343 6.883
41 H ARG 7 H ARG 7 -0.455 9.456 6.032
42 HA ARG 7 HA ARG 7 1.069 11.178 4.443
43 HB2 ARG 7 HB2 ARG 7 -1.322 11.499 5.227
44 HB3 ARG 7 HB3 ARG 7 -0.658 12.044 6.762
45 HG2 ARG 7 HG2 ARG 7 0.111 14.010 5.894
46 HG3 ARG 7 HG3 ARG 7 0.302 13.345 4.270
47 HD2 ARG 7 HD2 ARG 7 -2.338 13.923 5.606
48 HD3 ARG 7 HD3 ARG 7 -1.544 14.978 4.438
49 HE ARG 7 HE ARG 7 -3.016 12.578 3.883
50 HH11 ARG 7 HH11 ARG 7 -0.715 14.276 1.084
51 HH12 ARG 7 HH12 ARG 7 -0.520 14.720 2.748
52 HH21 ARG 7 HH21 ARG 7 -2.287 12.721 0.488
53 HH22 ARG 7 HH22 ARG 7 -3.283 11.985 1.696
54 H LYS 8 H LYS 8 1.029 10.769 7.973
55 HA LYS 8 HA LYS 8 2.876 12.749 8.629
56 HB2 LYS 8 HB2 LYS 8 1.716 11.808 10.431
57 HB3 LYS 8 HB3 LYS 8 2.085 10.163 9.934
58 HG2 LYS 8 HG2 LYS 8 3.306 10.845 11.949
59 HG3 LYS 8 HG3 LYS 8 4.382 10.424 10.615
60 HD2 LYS 8 HD2 LYS 8 5.297 12.457 10.622
61 HD3 LYS 8 HD3 LYS 8 3.711 13.232 10.556
62 HE2 LYS 8 HE2 LYS 8 4.434 14.017 12.572
63 HE3 LYS 8 HE3 LYS 8 3.657 12.523 13.102
64 HZ1 LYS 8 HZ1 LYS 8 6.094 13.155 13.828
65 HZ2 LYS 8 HZ2 LYS 8 6.483 12.397 12.365
66 HZ3 LYS 8 HZ3 LYS 8 5.639 11.545 13.558
67 H LEU 9 H LEU 9 3.425 9.319 7.875
68 HA LEU 9 HA LEU 9 6.246 9.445 8.179
69 HB2 LEU 9 HB2 LEU 9 4.261 7.494 7.252
70 HB3 LEU 9 HB3 LEU 9 5.842 7.346 6.490
71 HG LEU 9 HG LEU 9 5.692 7.497 9.464
72 HD11 LEU 9 HD11 LEU 9 4.574 5.605 9.723
73 HD12 LEU 9 HD12 LEU 9 5.671 4.770 8.622
74 HD13 LEU 9 HD13 LEU 9 4.240 5.583 7.991
75 HD21 LEU 9 HD21 LEU 9 7.732 6.411 9.392
76 HD22 LEU 9 HD22 LEU 9 7.801 7.429 7.954
77 HD23 LEU 9 HD23 LEU 9 7.423 5.713 7.801
78 HN MK8 10 HNA MK8 10 4.075 9.808 5.319
79 HB MK8 10 HB MK8 10 3.273 11.242 3.619
80 HBA MK8 10 HBA MK8 10 4.228 11.591 2.204
81 HD MK8 10 HD MK8 10 1.369 10.088 2.543
82 HDA MK8 10 HDA MK8 10 2.047 10.767 1.084
83 HE MK8 10 HE MK8 10 1.971 8.615 -0.105
84 HG MK8 10 HG MK8 10 4.089 9.333 1.381
85 HGA MK8 10 HGA MK8 10 3.430 8.718 2.887
86 HB1 MK8 10 HB1 MK8 10 5.903 8.676 2.861
87 HB1A MK8 10 HB1A MK8 10 6.461 10.094 1.958
88 HB1B MK8 10 HB1B MK8 10 7.278 9.584 3.432
89 H GLN 11 H GLN 11 4.545 12.368 5.347
90 HA GLN 11 HA GLN 11 5.965 14.651 4.586
91 HB2 GLN 11 HB2 GLN 11 3.879 14.241 6.206
92 HB3 GLN 11 HB3 GLN 11 5.135 14.386 7.428
93 HG2 GLN 11 HG2 GLN 11 4.905 16.446 5.282
94 HG3 GLN 11 HG3 GLN 11 3.811 16.482 6.664
95 HE21 GLN 11 HE21 GLN 11 5.195 15.953 8.787
96 HE22 GLN 11 HE22 GLN 11 6.543 17.015 8.993
97 H ALA 12 H ALA 12 6.895 11.968 6.531
98 HA ALA 12 HA ALA 12 9.332 13.398 7.371
99 HB1 ALA 12 HB1 ALA 12 7.853 11.124 8.666
100 HB2 ALA 12 HB2 ALA 12 9.499 11.571 9.112
101 HB3 ALA 12 HB3 ALA 12 8.186 12.727 9.321
102 H ALA 13 H ALA 13 9.419 12.559 4.837
103 HA ALA 13 HA ALA 13 10.659 9.911 4.778
104 HB1 ALA 13 HB1 ALA 13 10.405 11.567 2.325
105 HB2 ALA 13 HB2 ALA 13 10.205 9.827 2.546
106 HB3 ALA 13 HB3 ALA 13 8.930 10.934 3.055
107 H ARG 14 H ARG 14 11.417 13.119 3.401
108 HA ARG 14 HA ARG 14 13.401 14.150 2.965
109 HB2 ARG 14 HB2 ARG 14 13.744 12.877 5.620
110 HB3 ARG 14 HB3 ARG 14 15.209 13.438 4.826
111 HG2 ARG 14 HG2 ARG 14 14.783 15.517 5.442
112 HG3 ARG 14 HG3 ARG 14 13.218 15.469 4.632
113 HD2 ARG 14 HD2 ARG 14 12.309 14.316 6.665
114 HD3 ARG 14 HD3 ARG 14 13.852 14.644 7.459
115 HE ARG 14 HE ARG 14 13.150 16.784 7.799
116 HH11 ARG 14 HH11 ARG 14 10.244 16.785 5.044
117 HH12 ARG 14 HH12 ARG 14 11.289 15.410 5.198
118 HH21 ARG 14 HH21 ARG 14 10.526 18.599 6.416
119 HH22 ARG 14 HH22 ARG 14 11.781 18.600 7.608
120 HN1 NH2 15 HN1 NH2 15 13.696 12.965 0.994
121 HN2 NH2 15 HN2 NH2 15 14.938 11.768 0.859
Start of MODEL 16
1 H1 ACE 1 H1 ACE 1 -7.880 1.602 7.077
2 H2 ACE 1 H2 ACE 1 -6.168 1.157 6.883
3 H3 ACE 1 H3 ACE 1 -7.080 0.588 8.303
4 H ASP 2 H ASP 2 -4.675 2.425 7.674
5 HA ASP 2 HA ASP 2 -5.541 4.722 9.296
6 HB2 ASP 2 HB2 ASP 2 -2.964 3.177 9.662
7 HB3 ASP 2 HB3 ASP 2 -3.455 4.604 10.571
8 HA PRO 3 HA PRO 3 -3.271 6.026 5.437
9 HB2 PRO 3 HB2 PRO 3 -5.135 7.839 4.655
10 HB3 PRO 3 HB3 PRO 3 -5.208 6.131 4.207
11 HG2 PRO 3 HG2 PRO 3 -6.667 7.581 6.380
12 HG3 PRO 3 HG3 PRO 3 -7.277 6.366 5.240
13 HD2 PRO 3 HD2 PRO 3 -6.614 5.763 7.797
14 HD3 PRO 3 HD3 PRO 3 -6.419 4.609 6.462
15 H GLN 4 H GLN 4 -4.446 7.448 8.309
16 HA GLN 4 HA GLN 4 -3.704 10.135 7.924
17 HB2 GLN 4 HB2 GLN 4 -4.037 8.428 10.379
18 HB3 GLN 4 HB3 GLN 4 -3.535 10.112 10.490
19 HG2 GLN 4 HG2 GLN 4 -5.571 10.873 9.549
20 HG3 GLN 4 HG3 GLN 4 -6.045 9.238 9.091
21 HE21 GLN 4 HE21 GLN 4 -7.300 11.323 10.827
22 HE22 GLN 4 HE22 GLN 4 -7.625 10.515 12.319
23 H HIS 5 H HIS 5 -1.988 7.669 9.848
24 HA HIS 5 HA HIS 5 0.385 9.123 10.132
25 HB2 HIS 5 HB2 HIS 5 1.270 7.230 11.122
26 HB3 HIS 5 HB3 HIS 5 -0.455 6.925 11.297
27 HD1 HIS 5 HD1 HIS 5 2.531 5.850 9.268
28 HD2 HIS 5 HD2 HIS 5 -1.399 4.696 9.969
29 HE1 HIS 5 HE1 HIS 5 2.291 3.591 8.190
30 HN MK8 6 HNA MK8 6 -0.760 7.071 7.421
31 HB MK8 6 HB MK8 6 -0.637 5.818 5.165
32 HBA MK8 6 HBA MK8 6 -1.077 7.461 4.814
33 HD MK8 6 HD MK8 6 -1.253 7.481 2.225
34 HDA MK8 6 HDA MK8 6 -0.234 8.706 2.940
35 HE MK8 6 HE MK8 6 0.349 6.987 0.461
36 HG MK8 6 HG MK8 6 1.440 6.780 3.427
37 HGA MK8 6 HGA MK8 6 0.145 5.676 3.029
38 HB1 MK8 6 HB1 MK8 6 2.580 6.237 5.154
39 HB1A MK8 6 HB1A MK8 6 2.516 6.341 6.893
40 HB1B MK8 6 HB1B MK8 6 1.477 5.206 6.070
41 H ARG 7 H ARG 7 -0.459 9.455 6.037
42 HA ARG 7 HA ARG 7 1.064 11.178 4.448
43 HB2 ARG 7 HB2 ARG 7 -1.327 11.499 5.231
44 HB3 ARG 7 HB3 ARG 7 -0.662 12.042 6.767
45 HG2 ARG 7 HG2 ARG 7 0.711 13.606 5.037
46 HG3 ARG 7 HG3 ARG 7 -0.822 13.419 4.183
47 HD2 ARG 7 HD2 ARG 7 -1.047 15.345 5.540
48 HD3 ARG 7 HD3 ARG 7 -1.964 14.066 6.336
49 HE ARG 7 HE ARG 7 0.467 13.923 7.517
50 HH11 ARG 7 HH11 ARG 7 -1.332 17.389 8.398
51 HH12 ARG 7 HH12 ARG 7 -1.790 16.517 6.975
52 HH21 ARG 7 HH21 ARG 7 0.301 16.561 9.776
53 HH22 ARG 7 HH22 ARG 7 1.080 15.063 9.398
54 H LYS 8 H LYS 8 1.029 10.761 7.975
55 HA LYS 8 HA LYS 8 2.872 12.743 8.635
56 HB2 LYS 8 HB2 LYS 8 1.714 11.796 10.435
57 HB3 LYS 8 HB3 LYS 8 2.087 10.152 9.935
58 HG2 LYS 8 HG2 LYS 8 3.317 10.795 11.941
59 HG3 LYS 8 HG3 LYS 8 4.403 10.449 10.595
60 HD2 LYS 8 HD2 LYS 8 5.171 12.428 11.727
61 HD3 LYS 8 HD3 LYS 8 4.538 12.888 10.146
62 HE2 LYS 8 HE2 LYS 8 2.429 13.562 11.194
63 HE3 LYS 8 HE3 LYS 8 3.067 13.100 12.773
64 HZ1 LYS 8 HZ1 LYS 8 4.506 14.874 12.809
65 HZ2 LYS 8 HZ2 LYS 8 3.177 15.556 12.018
66 HZ3 LYS 8 HZ3 LYS 8 4.525 15.055 11.129
67 H LEU 9 H LEU 9 3.427 9.313 7.880
68 HA LEU 9 HA LEU 9 6.247 9.445 8.177
69 HB2 LEU 9 HB2 LEU 9 4.265 7.491 7.251
70 HB3 LEU 9 HB3 LEU 9 5.849 7.345 6.492
71 HG LEU 9 HG LEU 9 5.697 7.501 9.464
72 HD11 LEU 9 HD11 LEU 9 4.560 5.618 9.727
73 HD12 LEU 9 HD12 LEU 9 5.662 4.771 8.640
74 HD13 LEU 9 HD13 LEU 9 4.239 5.587 7.992
75 HD21 LEU 9 HD21 LEU 9 7.482 6.179 7.433
76 HD22 LEU 9 HD22 LEU 9 7.589 5.852 9.163
77 HD23 LEU 9 HD23 LEU 9 7.881 7.483 8.555
78 HN MK8 10 HNA MK8 10 4.083 9.797 5.297
79 HB MK8 10 HB MK8 10 3.294 11.219 3.592
80 HBA MK8 10 HBA MK8 10 4.256 11.543 2.171
81 HD MK8 10 HD MK8 10 1.413 9.993 2.545
82 HDA MK8 10 HDA MK8 10 2.088 10.678 1.085
83 HE MK8 10 HE MK8 10 2.072 8.506 -0.088
84 HG MK8 10 HG MK8 10 4.150 9.260 1.408
85 HGA MK8 10 HGA MK8 10 3.493 8.677 2.928
86 HB1 MK8 10 HB1 MK8 10 6.051 8.682 2.928
87 HB1A MK8 10 HB1A MK8 10 6.457 10.095 1.940
88 HB1B MK8 10 HB1B MK8 10 7.375 9.745 3.394
89 H GLN 11 H GLN 11 4.539 12.364 5.353
90 HA GLN 11 HA GLN 11 5.953 14.651 4.589
91 HB2 GLN 11 HB2 GLN 11 3.874 14.239 6.214
92 HB3 GLN 11 HB3 GLN 11 5.133 14.376 7.433
93 HG2 GLN 11 HG2 GLN 11 5.429 16.486 5.534
94 HG3 GLN 11 HG3 GLN 11 3.763 16.439 6.105
95 HE21 GLN 11 HE21 GLN 11 3.493 16.317 8.485
96 HE22 GLN 11 HE22 GLN 11 4.588 17.225 9.466
97 H ALA 12 H ALA 12 6.892 11.969 6.530
98 HA ALA 12 HA ALA 12 8.969 13.249 8.003
99 HB1 ALA 12 HB1 ALA 12 9.451 11.178 8.871
100 HB2 ALA 12 HB2 ALA 12 7.766 10.960 8.395
101 HB3 ALA 12 HB3 ALA 12 9.058 10.336 7.373
102 H ALA 13 H ALA 13 9.047 11.072 5.176
103 HA ALA 13 HA ALA 13 11.829 11.452 4.714
104 HB1 ALA 13 HB1 ALA 13 10.395 9.470 4.005
105 HB2 ALA 13 HB2 ALA 13 9.863 10.484 2.662
106 HB3 ALA 13 HB3 ALA 13 11.570 10.072 2.833
107 H ARG 14 H ARG 14 12.478 13.502 4.331
108 HA ARG 14 HA ARG 14 10.970 15.220 2.542
109 HB2 ARG 14 HB2 ARG 14 12.316 15.833 4.747
110 HB3 ARG 14 HB3 ARG 14 13.647 15.993 3.608
111 HG2 ARG 14 HG2 ARG 14 11.645 17.390 2.370
112 HG3 ARG 14 HG3 ARG 14 11.364 17.737 4.077
113 HD2 ARG 14 HD2 ARG 14 14.063 18.006 3.913
114 HD3 ARG 14 HD3 ARG 14 13.566 18.553 2.312
115 HE ARG 14 HE ARG 14 11.907 19.913 3.939
116 HH11 ARG 14 HH11 ARG 14 15.689 21.021 4.631
117 HH12 ARG 14 HH12 ARG 14 15.360 19.476 3.920
118 HH21 ARG 14 HH21 ARG 14 13.963 22.427 5.176
119 HH22 ARG 14 HH22 ARG 14 12.328 21.948 4.875
120 HN1 NH2 15 HN1 NH2 15 11.645 15.978 0.549
121 HN2 NH2 15 HN2 NH2 15 12.962 15.279 -0.334
Start of MODEL 17
1 H1 ACE 1 H1 ACE 1 -5.064 3.095 14.545
2 H2 ACE 1 H2 ACE 1 -4.680 1.623 13.621
3 H3 ACE 1 H3 ACE 1 -3.585 3.024 13.559
4 H ASP 2 H ASP 2 -4.044 4.723 12.285
5 HA ASP 2 HA ASP 2 -6.195 4.294 10.333
6 HB2 ASP 2 HB2 ASP 2 -5.866 6.551 12.168
7 HB3 ASP 2 HB3 ASP 2 -6.013 7.043 10.483
8 HA PRO 3 HA PRO 3 -3.229 5.158 7.221
9 HB2 PRO 3 HB2 PRO 3 -4.677 6.550 5.395
10 HB3 PRO 3 HB3 PRO 3 -4.890 4.818 5.674
11 HG2 PRO 3 HG2 PRO 3 -6.507 7.114 6.709
12 HG3 PRO 3 HG3 PRO 3 -7.060 5.560 6.059
13 HD2 PRO 3 HD2 PRO 3 -6.933 6.067 8.716
14 HD3 PRO 3 HD3 PRO 3 -6.663 4.448 8.038
15 H GLN 4 H GLN 4 -4.610 7.670 9.023
16 HA GLN 4 HA GLN 4 -3.659 9.974 7.785
17 HB2 GLN 4 HB2 GLN 4 -5.176 9.730 9.847
18 HB3 GLN 4 HB3 GLN 4 -3.685 9.624 10.773
19 HG2 GLN 4 HG2 GLN 4 -3.902 11.843 10.930
20 HG3 GLN 4 HG3 GLN 4 -3.212 11.844 9.309
21 HE21 GLN 4 HE21 GLN 4 -6.348 11.528 10.931
22 HE22 GLN 4 HE22 GLN 4 -7.231 12.469 9.784
23 H HIS 5 H HIS 5 -1.969 7.509 9.530
24 HA HIS 5 HA HIS 5 0.375 9.065 10.080
25 HB2 HIS 5 HB2 HIS 5 1.198 7.192 11.122
26 HB3 HIS 5 HB3 HIS 5 -0.525 6.822 11.173
27 HD1 HIS 5 HD1 HIS 5 2.611 5.364 10.257
28 HD2 HIS 5 HD2 HIS 5 -1.279 5.120 8.817
29 HE1 HIS 5 HE1 HIS 5 2.530 3.255 8.889
30 HN MK8 6 HNA MK8 6 -0.781 7.162 7.318
31 HB MK8 6 HB MK8 6 -0.668 5.842 5.106
32 HBA MK8 6 HBA MK8 6 -1.062 7.508 4.774
33 HD MK8 6 HD MK8 6 -1.224 7.488 2.160
34 HDA MK8 6 HDA MK8 6 -0.210 8.706 2.892
35 HE MK8 6 HE MK8 6 0.400 6.991 0.415
36 HG MK8 6 HG MK8 6 1.450 6.765 3.391
37 HGA MK8 6 HGA MK8 6 0.147 5.675 2.986
38 HB1 MK8 6 HB1 MK8 6 1.447 5.157 6.050
39 HB1A MK8 6 HB1A MK8 6 2.576 6.153 5.127
40 HB1B MK8 6 HB1B MK8 6 2.508 6.269 6.872
41 H ARG 7 H ARG 7 -0.428 9.391 5.951
42 HA ARG 7 HA ARG 7 1.105 11.124 4.384
43 HB2 ARG 7 HB2 ARG 7 -1.302 11.423 5.127
44 HB3 ARG 7 HB3 ARG 7 -0.669 11.976 6.672
45 HG2 ARG 7 HG2 ARG 7 0.705 13.496 4.818
46 HG3 ARG 7 HG3 ARG 7 -0.928 13.389 4.158
47 HD2 ARG 7 HD2 ARG 7 -1.776 14.066 6.425
48 HD3 ARG 7 HD3 ARG 7 -0.102 14.387 6.876
49 HE ARG 7 HE ARG 7 -0.159 16.304 5.615
50 HH11 ARG 7 HH11 ARG 7 -3.712 15.565 3.926
51 HH12 ARG 7 HH12 ARG 7 -2.932 14.338 4.868
52 HH21 ARG 7 HH21 ARG 7 -2.711 17.606 3.647
53 HH22 ARG 7 HH22 ARG 7 -1.176 17.929 4.377
54 H LYS 8 H LYS 8 1.005 10.737 7.916
55 HA LYS 8 HA LYS 8 2.821 12.734 8.593
56 HB2 LYS 8 HB2 LYS 8 1.636 11.784 10.378
57 HB3 LYS 8 HB3 LYS 8 2.041 10.142 9.896
58 HG2 LYS 8 HG2 LYS 8 3.215 10.859 11.931
59 HG3 LYS 8 HG3 LYS 8 4.322 10.447 10.619
60 HD2 LYS 8 HD2 LYS 8 5.196 12.497 10.612
61 HD3 LYS 8 HD3 LYS 8 3.597 13.245 10.545
62 HE2 LYS 8 HE2 LYS 8 3.610 12.457 13.108
63 HE3 LYS 8 HE3 LYS 8 5.343 12.679 12.866
64 HZ1 LYS 8 HZ1 LYS 8 4.294 14.904 11.753
65 HZ2 LYS 8 HZ2 LYS 8 4.916 14.807 13.324
66 HZ3 LYS 8 HZ3 LYS 8 3.253 14.648 13.062
67 H LEU 9 H LEU 9 3.419 9.308 7.866
68 HA LEU 9 HA LEU 9 6.232 9.465 8.216
69 HB2 LEU 9 HB2 LEU 9 4.287 7.491 7.253
70 HB3 LEU 9 HB3 LEU 9 5.889 7.355 6.535
71 HG LEU 9 HG LEU 9 5.661 7.520 9.500
72 HD11 LEU 9 HD11 LEU 9 4.273 5.577 7.989
73 HD12 LEU 9 HD12 LEU 9 4.520 5.638 9.734
74 HD13 LEU 9 HD13 LEU 9 5.677 4.788 8.709
75 HD21 LEU 9 HD21 LEU 9 7.647 6.173 9.423
76 HD22 LEU 9 HD22 LEU 9 7.844 7.528 8.312
77 HD23 LEU 9 HD23 LEU 9 7.464 5.923 7.687
78 HN MK8 10 HNA MK8 10 4.105 9.790 5.327
79 HB MK8 10 HB MK8 10 3.293 11.202 3.607
80 HBA MK8 10 HBA MK8 10 4.262 11.566 2.207
81 HD MK8 10 HD MK8 10 1.431 10.004 2.505
82 HDA MK8 10 HDA MK8 10 2.119 10.693 1.053
83 HE MK8 10 HE MK8 10 2.116 8.522 -0.122
84 HG MK8 10 HG MK8 10 4.182 9.299 1.389
85 HGA MK8 10 HGA MK8 10 3.510 8.680 2.889
86 HB1 MK8 10 HB1 MK8 10 7.332 9.689 3.440
87 HB1A MK8 10 HB1A MK8 10 6.002 8.668 2.935
88 HB1B MK8 10 HB1B MK8 10 6.466 10.082 1.967
89 H GLN 11 H GLN 11 4.553 12.357 5.343
90 HA GLN 11 HA GLN 11 5.946 14.655 4.599
91 HB2 GLN 11 HB2 GLN 11 3.867 14.204 6.225
92 HB3 GLN 11 HB3 GLN 11 5.125 14.382 7.440
93 HG2 GLN 11 HG2 GLN 11 5.238 16.463 5.424
94 HG3 GLN 11 HG3 GLN 11 3.688 16.411 6.259
95 HE21 GLN 11 HE21 GLN 11 4.068 15.965 8.740
96 HE22 GLN 11 HE22 GLN 11 5.195 17.045 9.479
97 H ALA 12 H ALA 12 6.916 11.981 6.538
98 HA ALA 12 HA ALA 12 9.458 13.347 7.107
99 HB1 ALA 12 HB1 ALA 12 7.849 11.663 9.015
100 HB2 ALA 12 HB2 ALA 12 9.538 12.094 9.276
101 HB3 ALA 12 HB3 ALA 12 8.310 13.356 9.193
102 H ALA 13 H ALA 13 9.944 12.162 5.056
103 HA ALA 13 HA ALA 13 10.592 9.336 5.591
104 HB1 ALA 13 HB1 ALA 13 9.362 9.013 3.744
105 HB2 ALA 13 HB2 ALA 13 9.492 10.697 3.241
106 HB3 ALA 13 HB3 ALA 13 10.799 9.568 2.888
107 H ARG 14 H ARG 14 11.766 12.343 4.137
108 HA ARG 14 HA ARG 14 14.490 11.226 4.166
109 HB2 ARG 14 HB2 ARG 14 14.977 13.169 2.587
110 HB3 ARG 14 HB3 ARG 14 14.000 11.854 1.949
111 HG2 ARG 14 HG2 ARG 14 12.109 13.125 1.835
112 HG3 ARG 14 HG3 ARG 14 12.602 14.174 3.165
113 HD2 ARG 14 HD2 ARG 14 12.997 15.644 1.498
114 HD3 ARG 14 HD3 ARG 14 14.519 14.760 1.367
115 HE ARG 14 HE ARG 14 12.380 13.681 -0.237
116 HH11 ARG 14 HH11 ARG 14 15.220 16.021 -1.813
117 HH12 ARG 14 HH12 ARG 14 15.018 15.951 -0.095
118 HH21 ARG 14 HH21 ARG 14 13.867 14.779 -3.183
119 HH22 ARG 14 HH22 ARG 14 12.639 13.767 -2.502
120 HN1 NH2 15 HN1 NH2 15 16.149 12.301 5.188
121 HN2 NH2 15 HN2 NH2 15 15.908 13.682 6.207
Start of MODEL 18
1 H1 ACE 1 H1 ACE 1 -0.793 0.675 4.931
2 H2 ACE 1 H2 ACE 1 -0.532 0.748 6.691
3 H3 ACE 1 H3 ACE 1 -1.475 -0.586 5.987
4 H ASP 2 H ASP 2 -1.776 2.031 7.769
5 HA ASP 2 HA ASP 2 -4.513 2.531 6.836
6 HB2 ASP 2 HB2 ASP 2 -3.188 2.509 9.489
7 HB3 ASP 2 HB3 ASP 2 -4.445 3.722 9.256
8 HA PRO 3 HA PRO 3 -3.752 6.696 5.694
9 HB2 PRO 3 HB2 PRO 3 -5.967 7.971 6.603
10 HB3 PRO 3 HB3 PRO 3 -5.991 6.877 5.214
11 HG2 PRO 3 HG2 PRO 3 -6.773 6.351 8.056
12 HG3 PRO 3 HG3 PRO 3 -7.592 5.860 6.561
13 HD2 PRO 3 HD2 PRO 3 -6.024 4.172 7.989
14 HD3 PRO 3 HD3 PRO 3 -6.169 4.078 6.222
15 H GLN 4 H GLN 4 -4.030 9.056 6.661
16 HA GLN 4 HA GLN 4 -3.387 10.607 8.202
17 HB2 GLN 4 HB2 GLN 4 -4.599 8.528 9.760
18 HB3 GLN 4 HB3 GLN 4 -3.208 9.163 10.629
19 HG2 GLN 4 HG2 GLN 4 -4.861 10.543 11.385
20 HG3 GLN 4 HG3 GLN 4 -4.247 11.476 10.021
21 HE21 GLN 4 HE21 GLN 4 -6.530 8.789 10.457
22 HE22 GLN 4 HE22 GLN 4 -7.805 9.500 9.536
23 H HIS 5 H HIS 5 -2.029 7.707 9.744
24 HA HIS 5 HA HIS 5 0.490 8.840 10.202
25 HB2 HIS 5 HB2 HIS 5 -0.694 6.643 11.121
26 HB3 HIS 5 HB3 HIS 5 0.264 5.887 9.851
27 HD1 HIS 5 HD1 HIS 5 2.435 5.073 10.671
28 HD2 HIS 5 HD2 HIS 5 1.163 8.421 12.776
29 HE1 HIS 5 HE1 HIS 5 4.211 5.495 12.401
30 HN MK8 6 HNA MK8 6 -0.772 6.976 7.406
31 HB MK8 6 HB MK8 6 -0.715 5.797 5.172
32 HBA MK8 6 HBA MK8 6 -1.176 7.461 4.940
33 HD MK8 6 HD MK8 6 -1.319 7.752 2.302
34 HDA MK8 6 HDA MK8 6 -0.137 8.795 3.061
35 HE MK8 6 HE MK8 6 0.265 7.039 0.548
36 HG MK8 6 HG MK8 6 1.270 6.594 3.382
37 HGA MK8 6 HGA MK8 6 -0.204 5.750 2.978
38 HB1 MK8 6 HB1 MK8 6 2.485 6.071 5.078
39 HB1A MK8 6 HB1A MK8 6 2.533 6.185 6.816
40 HB1B MK8 6 HB1B MK8 6 1.400 5.095 6.068
41 H ARG 7 H ARG 7 -0.460 9.354 5.956
42 HA ARG 7 HA ARG 7 1.078 11.086 4.399
43 HB2 ARG 7 HB2 ARG 7 -1.348 11.344 5.211
44 HB3 ARG 7 HB3 ARG 7 -0.654 12.015 6.680
45 HG2 ARG 7 HG2 ARG 7 0.386 13.795 5.424
46 HG3 ARG 7 HG3 ARG 7 -0.185 13.094 3.910
47 HD2 ARG 7 HD2 ARG 7 -1.595 14.964 4.615
48 HD3 ARG 7 HD3 ARG 7 -2.494 13.448 4.600
49 HE ARG 7 HE ARG 7 -2.820 13.676 6.847
50 HH11 ARG 7 HH11 ARG 7 -0.008 16.458 7.443
51 HH12 ARG 7 HH12 ARG 7 -0.166 15.711 5.889
52 HH21 ARG 7 HH21 ARG 7 -1.406 15.856 9.155
53 HH22 ARG 7 HH22 ARG 7 -2.622 14.650 8.899
54 H LYS 8 H LYS 8 0.978 10.692 7.929
55 HA LYS 8 HA LYS 8 2.774 12.696 8.622
56 HB2 LYS 8 HB2 LYS 8 1.619 11.728 10.407
57 HB3 LYS 8 HB3 LYS 8 2.007 10.090 9.896
58 HG2 LYS 8 HG2 LYS 8 3.204 10.770 11.934
59 HG3 LYS 8 HG3 LYS 8 4.293 10.360 10.608
60 HD2 LYS 8 HD2 LYS 8 5.147 12.429 10.534
61 HD3 LYS 8 HD3 LYS 8 3.555 13.181 10.655
62 HE2 LYS 8 HE2 LYS 8 4.602 13.868 12.609
63 HE3 LYS 8 HE3 LYS 8 3.667 12.467 13.136
64 HZ1 LYS 8 HZ1 LYS 8 5.513 11.302 13.579
65 HZ2 LYS 8 HZ2 LYS 8 6.269 12.813 13.635
66 HZ3 LYS 8 HZ3 LYS 8 6.351 11.878 12.226
67 H LEU 9 H LEU 9 3.410 9.285 7.851
68 HA LEU 9 HA LEU 9 6.224 9.479 8.193
69 HB2 LEU 9 HB2 LEU 9 4.293 7.475 7.294
70 HB3 LEU 9 HB3 LEU 9 5.854 7.371 6.481
71 HG LEU 9 HG LEU 9 5.755 7.493 9.464
72 HD11 LEU 9 HD11 LEU 9 4.959 5.191 7.739
73 HD12 LEU 9 HD12 LEU 9 4.265 5.748 9.261
74 HD13 LEU 9 HD13 LEU 9 5.813 4.903 9.255
75 HD21 LEU 9 HD21 LEU 9 7.904 6.877 9.329
76 HD22 LEU 9 HD22 LEU 9 7.787 7.385 7.644
77 HD23 LEU 9 HD23 LEU 9 7.583 5.684 8.071
78 HN MK8 10 HNA MK8 10 4.076 9.811 5.309
79 HB MK8 10 HB MK8 10 3.292 11.252 3.577
80 HBA MK8 10 HBA MK8 10 4.265 11.544 2.161
81 HD MK8 10 HD MK8 10 1.412 10.115 2.475
82 HDA MK8 10 HDA MK8 10 2.152 10.682 1.002
83 HE MK8 10 HE MK8 10 2.030 8.478 -0.066
84 HG MK8 10 HG MK8 10 4.149 9.231 1.448
85 HGA MK8 10 HGA MK8 10 3.433 8.708 2.961
86 HB1 MK8 10 HB1 MK8 10 7.368 9.771 3.418
87 HB1A MK8 10 HB1A MK8 10 6.050 8.711 2.934
88 HB1B MK8 10 HB1B MK8 10 6.465 10.129 1.957
89 H GLN 11 H GLN 11 4.508 12.375 5.357
90 HA GLN 11 HA GLN 11 5.905 14.677 4.607
91 HB2 GLN 11 HB2 GLN 11 3.813 14.234 6.219
92 HB3 GLN 11 HB3 GLN 11 5.064 14.401 7.445
93 HG2 GLN 11 HG2 GLN 11 5.115 16.479 5.388
94 HG3 GLN 11 HG3 GLN 11 3.645 16.449 6.362
95 HE21 GLN 11 HE21 GLN 11 4.547 18.597 6.962
96 HE22 GLN 11 HE22 GLN 11 5.634 18.658 8.306
97 H ALA 12 H ALA 12 6.859 12.002 6.549
98 HA ALA 12 HA ALA 12 9.281 13.458 7.386
99 HB1 ALA 12 HB1 ALA 12 9.325 12.342 9.378
100 HB2 ALA 12 HB2 ALA 12 7.583 12.395 9.104
101 HB3 ALA 12 HB3 ALA 12 8.490 10.930 8.734
102 H ALA 13 H ALA 13 9.045 12.335 4.811
103 HA ALA 13 HA ALA 13 10.028 9.748 4.514
104 HB1 ALA 13 HB1 ALA 13 10.855 11.913 2.627
105 HB2 ALA 13 HB2 ALA 13 10.359 10.254 2.285
106 HB3 ALA 13 HB3 ALA 13 9.157 11.454 2.756
107 H ARG 14 H ARG 14 12.060 8.859 4.374
108 HA ARG 14 HA ARG 14 14.250 8.561 4.910
109 HB2 ARG 14 HB2 ARG 14 14.210 11.278 3.663
110 HB3 ARG 14 HB3 ARG 14 15.697 10.703 4.401
111 HG2 ARG 14 HG2 ARG 14 15.878 8.911 2.894
112 HG3 ARG 14 HG3 ARG 14 14.210 9.094 2.352
113 HD2 ARG 14 HD2 ARG 14 15.248 10.127 0.614
114 HD3 ARG 14 HD3 ARG 14 15.103 11.510 1.698
115 HE ARG 14 HE ARG 14 17.520 10.278 2.278
116 HH11 ARG 14 HH11 ARG 14 17.514 12.473 -1.069
117 HH12 ARG 14 HH12 ARG 14 16.018 11.890 -0.418
118 HH21 ARG 14 HH21 ARG 14 19.491 11.989 -0.018
119 HH22 ARG 14 HH22 ARG 14 19.495 11.042 1.430
120 HN1 NH2 15 HN1 NH2 15 13.799 8.308 7.154
121 HN2 NH2 15 HN2 NH2 15 14.242 9.529 8.300
Start of MODEL 19
1 H1 ACE 1 H1 ACE 1 -1.850 1.876 10.409
2 H2 ACE 1 H2 ACE 1 -1.026 2.702 9.066
3 H3 ACE 1 H3 ACE 1 -0.702 3.194 10.745
4 H ASP 2 H ASP 2 -3.720 2.448 9.085
5 HA ASP 2 HA ASP 2 -5.648 3.624 8.814
6 HB2 ASP 2 HB2 ASP 2 -6.395 4.475 10.745
7 HB3 ASP 2 HB3 ASP 2 -4.785 4.197 11.407
8 HA PRO 3 HA PRO 3 -4.827 6.968 6.095
9 HB2 PRO 3 HB2 PRO 3 -7.140 8.384 6.212
10 HB3 PRO 3 HB3 PRO 3 -7.014 6.815 5.410
11 HG2 PRO 3 HG2 PRO 3 -8.054 7.465 8.140
12 HG3 PRO 3 HG3 PRO 3 -8.717 6.357 6.924
13 HD2 PRO 3 HD2 PRO 3 -7.267 5.495 9.041
14 HD3 PRO 3 HD3 PRO 3 -7.240 4.674 7.467
15 H GLN 4 H GLN 4 -3.191 7.759 7.729
16 HA GLN 4 HA GLN 4 -3.401 10.521 8.065
17 HB2 GLN 4 HB2 GLN 4 -4.747 9.097 10.098
18 HB3 GLN 4 HB3 GLN 4 -3.263 9.710 10.818
19 HG2 GLN 4 HG2 GLN 4 -3.826 11.952 10.266
20 HG3 GLN 4 HG3 GLN 4 -5.186 11.428 9.276
21 HE21 GLN 4 HE21 GLN 4 -7.088 11.628 10.192
22 HE22 GLN 4 HE22 GLN 4 -7.418 11.594 11.889
23 H HIS 5 H HIS 5 -2.017 7.574 9.457
24 HA HIS 5 HA HIS 5 0.468 8.827 10.144
25 HB2 HIS 5 HB2 HIS 5 -0.497 6.797 11.289
26 HB3 HIS 5 HB3 HIS 5 -0.075 5.868 9.854
27 HD1 HIS 5 HD1 HIS 5 1.922 4.527 10.404
28 HD2 HIS 5 HD2 HIS 5 2.162 8.363 11.983
29 HE1 HIS 5 HE1 HIS 5 4.185 4.665 11.492
30 HN MK8 6 HNA MK8 6 -0.782 7.021 7.357
31 HB MK8 6 HB MK8 6 -0.746 5.785 5.201
32 HBA MK8 6 HBA MK8 6 -1.201 7.444 4.939
33 HD MK8 6 HD MK8 6 -1.178 7.988 2.319
34 HDA MK8 6 HDA MK8 6 0.166 8.769 3.113
35 HE MK8 6 HE MK8 6 0.382 6.975 0.602
36 HG MK8 6 HG MK8 6 1.131 6.304 3.322
37 HGA MK8 6 HGA MK8 6 -0.490 5.808 2.932
38 HB1 MK8 6 HB1 MK8 6 1.403 5.075 6.014
39 HB1A MK8 6 HB1A MK8 6 2.453 6.052 4.982
40 HB1B MK8 6 HB1B MK8 6 2.560 6.184 6.719
41 H ARG 7 H ARG 7 -0.437 9.319 5.896
42 HA ARG 7 HA ARG 7 1.104 11.058 4.349
43 HB2 ARG 7 HB2 ARG 7 -1.338 11.280 5.176
44 HB3 ARG 7 HB3 ARG 7 -0.631 12.021 6.604
45 HG2 ARG 7 HG2 ARG 7 0.178 13.056 3.942
46 HG3 ARG 7 HG3 ARG 7 -1.429 13.459 4.549
47 HD2 ARG 7 HD2 ARG 7 0.220 13.887 6.724
48 HD3 ARG 7 HD3 ARG 7 1.178 14.459 5.357
49 HE ARG 7 HE ARG 7 -1.145 15.696 6.466
50 HH11 ARG 7 HH11 ARG 7 0.080 16.678 2.782
51 HH12 ARG 7 HH12 ARG 7 0.652 15.220 3.522
52 HH21 ARG 7 HH21 ARG 7 -1.374 18.044 3.911
53 HH22 ARG 7 HH22 ARG 7 -1.905 17.618 5.503
54 H LYS 8 H LYS 8 0.968 10.668 7.878
55 HA LYS 8 HA LYS 8 2.743 12.688 8.587
56 HB2 LYS 8 HB2 LYS 8 1.567 11.712 10.357
57 HB3 LYS 8 HB3 LYS 8 1.988 10.078 9.859
58 HG2 LYS 8 HG2 LYS 8 3.155 10.735 11.899
59 HG3 LYS 8 HG3 LYS 8 4.280 10.422 10.577
60 HD2 LYS 8 HD2 LYS 8 4.981 12.409 11.733
61 HD3 LYS 8 HD3 LYS 8 4.365 12.868 10.146
62 HE2 LYS 8 HE2 LYS 8 2.181 12.894 11.938
63 HE3 LYS 8 HE3 LYS 8 3.512 13.738 12.729
64 HZ1 LYS 8 HZ1 LYS 8 3.426 14.592 10.079
65 HZ2 LYS 8 HZ2 LYS 8 3.073 15.487 11.469
66 HZ3 LYS 8 HZ3 LYS 8 1.841 14.656 10.666
67 H LEU 9 H LEU 9 3.412 9.275 7.847
68 HA LEU 9 HA LEU 9 6.221 9.493 8.217
69 HB2 LEU 9 HB2 LEU 9 4.318 7.474 7.286
70 HB3 LEU 9 HB3 LEU 9 5.900 7.375 6.516
71 HG LEU 9 HG LEU 9 5.739 7.523 9.494
72 HD11 LEU 9 HD11 LEU 9 5.441 5.161 9.693
73 HD12 LEU 9 HD12 LEU 9 5.420 4.959 7.941
74 HD13 LEU 9 HD13 LEU 9 4.097 5.799 8.747
75 HD21 LEU 9 HD21 LEU 9 7.832 6.545 9.431
76 HD22 LEU 9 HD22 LEU 9 7.855 7.561 7.992
77 HD23 LEU 9 HD23 LEU 9 7.565 5.827 7.843
78 HN MK8 10 HNA MK8 10 4.111 9.774 5.293
79 HB MK8 10 HB MK8 10 3.346 11.232 3.542
80 HBA MK8 10 HBA MK8 10 4.351 11.532 2.147
81 HD MK8 10 HD MK8 10 1.519 10.186 2.312
82 HDA MK8 10 HDA MK8 10 2.340 10.620 0.838
83 HE MK8 10 HE MK8 10 2.127 8.390 -0.113
84 HG MK8 10 HG MK8 10 4.279 9.198 1.450
85 HGA MK8 10 HGA MK8 10 3.483 8.704 2.933
86 HB1 MK8 10 HB1 MK8 10 6.546 10.111 1.983
87 HB1A MK8 10 HB1A MK8 10 7.433 9.766 3.457
88 HB1B MK8 10 HB1B MK8 10 6.125 8.696 2.963
89 H GLN 11 H GLN 11 4.517 12.363 5.346
90 HA GLN 11 HA GLN 11 5.898 14.675 4.602
91 HB2 GLN 11 HB2 GLN 11 3.802 14.216 6.202
92 HB3 GLN 11 HB3 GLN 11 5.042 14.394 7.436
93 HG2 GLN 11 HG2 GLN 11 5.320 16.499 5.536
94 HG3 GLN 11 HG3 GLN 11 3.638 16.411 6.054
95 HE21 GLN 11 HE21 GLN 11 6.798 17.351 6.867
96 HE22 GLN 11 HE22 GLN 11 6.481 17.886 8.479
97 H ALA 12 H ALA 12 6.864 12.012 6.559
98 HA ALA 12 HA ALA 12 9.400 13.384 7.130
99 HB1 ALA 12 HB1 ALA 12 7.925 11.632 9.092
100 HB2 ALA 12 HB2 ALA 12 9.494 12.399 9.348
101 HB3 ALA 12 HB3 ALA 12 8.046 13.390 9.175
102 H ALA 13 H ALA 13 9.437 11.948 4.979
103 HA ALA 13 HA ALA 13 9.646 9.196 5.040
104 HB1 ALA 13 HB1 ALA 13 10.414 9.371 2.930
105 HB2 ALA 13 HB2 ALA 13 9.980 11.070 3.128
106 HB3 ALA 13 HB3 ALA 13 11.649 10.551 3.365
107 H ARG 14 H ARG 14 12.384 11.477 5.279
108 HA ARG 14 HA ARG 14 14.308 9.551 5.944
109 HB2 ARG 14 HB2 ARG 14 14.116 12.497 6.027
110 HB3 ARG 14 HB3 ARG 14 15.298 11.788 7.123
111 HG2 ARG 14 HG2 ARG 14 15.388 10.703 4.410
112 HG3 ARG 14 HG3 ARG 14 15.757 12.426 4.520
113 HD2 ARG 14 HD2 ARG 14 17.804 11.204 4.733
114 HD3 ARG 14 HD3 ARG 14 17.404 11.891 6.306
115 HE ARG 14 HE ARG 14 17.165 9.769 7.141
116 HH11 ARG 14 HH11 ARG 14 17.337 7.912 3.598
117 HH12 ARG 14 HH12 ARG 14 17.238 9.642 3.662
118 HH21 ARG 14 HH21 ARG 14 17.366 6.692 5.534
119 HH22 ARG 14 HH22 ARG 14 17.294 7.494 7.069
120 HN1 NH2 15 HN1 NH2 15 13.101 12.058 8.197
121 HN2 NH2 15 HN2 NH2 15 13.089 11.046 9.602
Start of MODEL 20
1 H1 ACE 1 H1 ACE 1 -1.619 -0.798 6.135
2 H2 ACE 1 H2 ACE 1 -1.186 0.348 4.845
3 H3 ACE 1 H3 ACE 1 -0.635 0.635 6.511
4 H ASP 2 H ASP 2 -1.669 2.174 7.459
5 HA ASP 2 HA ASP 2 -4.536 2.541 6.877
6 HB2 ASP 2 HB2 ASP 2 -3.399 3.507 9.456
7 HB3 ASP 2 HB3 ASP 2 -5.011 2.893 9.097
8 HA PRO 3 HA PRO 3 -3.740 6.686 5.679
9 HB2 PRO 3 HB2 PRO 3 -5.963 7.955 6.584
10 HB3 PRO 3 HB3 PRO 3 -5.980 6.860 5.197
11 HG2 PRO 3 HG2 PRO 3 -6.767 6.335 8.037
12 HG3 PRO 3 HG3 PRO 3 -7.579 5.838 6.540
13 HD2 PRO 3 HD2 PRO 3 -6.010 4.159 7.973
14 HD3 PRO 3 HD3 PRO 3 -6.150 4.063 6.205
15 H GLN 4 H GLN 4 -4.025 9.047 6.644
16 HA GLN 4 HA GLN 4 -3.386 10.599 8.185
17 HB2 GLN 4 HB2 GLN 4 -4.602 8.522 9.741
18 HB3 GLN 4 HB3 GLN 4 -3.215 9.158 10.614
19 HG2 GLN 4 HG2 GLN 4 -4.367 11.455 9.828
20 HG3 GLN 4 HG3 GLN 4 -5.788 10.424 9.963
21 HE21 GLN 4 HE21 GLN 4 -5.585 12.555 11.594
22 HE22 GLN 4 HE22 GLN 4 -5.259 12.052 13.215
23 H HIS 5 H HIS 5 -2.033 7.703 9.734
24 HA HIS 5 HA HIS 5 0.484 8.840 10.198
25 HB2 HIS 5 HB2 HIS 5 -0.778 6.511 10.931
26 HB3 HIS 5 HB3 HIS 5 0.500 5.925 9.873
27 HD1 HIS 5 HD1 HIS 5 2.952 7.210 10.555
28 HD2 HIS 5 HD2 HIS 5 0.066 6.615 13.485
29 HE1 HIS 5 HE1 HIS 5 4.180 7.336 12.745
30 HN MK8 6 HNA MK8 6 -0.768 6.964 7.423
31 HB MK8 6 HB MK8 6 -0.718 5.803 5.162
32 HBA MK8 6 HBA MK8 6 -1.208 7.464 4.973
33 HD MK8 6 HD MK8 6 -1.359 7.828 2.340
34 HDA MK8 6 HDA MK8 6 -0.163 8.856 3.094
35 HE MK8 6 HE MK8 6 0.184 7.149 0.542
36 HG MK8 6 HG MK8 6 1.238 6.667 3.376
37 HGA MK8 6 HGA MK8 6 -0.224 5.811 2.966
38 HB1 MK8 6 HB1 MK8 6 2.540 6.204 6.762
39 HB1A MK8 6 HB1A MK8 6 1.369 5.095 6.089
40 HB1B MK8 6 HB1B MK8 6 2.418 6.040 5.033
41 H ARG 7 H ARG 7 -0.453 9.347 5.950
42 HA ARG 7 HA ARG 7 1.090 11.082 4.396
43 HB2 ARG 7 HB2 ARG 7 -1.349 11.307 5.264
44 HB3 ARG 7 HB3 ARG 7 -0.609 12.068 6.666
45 HG2 ARG 7 HG2 ARG 7 -0.081 13.951 5.540
46 HG3 ARG 7 HG3 ARG 7 0.239 13.090 4.033
47 HD2 ARG 7 HD2 ARG 7 -1.700 14.013 3.367
48 HD3 ARG 7 HD3 ARG 7 -2.430 12.700 4.292
49 HE ARG 7 HE ARG 7 -3.233 14.258 5.748
50 HH11 ARG 7 HH11 ARG 7 -0.728 17.209 4.726
51 HH12 ARG 7 HH12 ARG 7 -0.539 15.637 4.025
52 HH21 ARG 7 HH21 ARG 7 -2.408 17.600 6.234
53 HH22 ARG 7 HH22 ARG 7 -3.493 16.324 6.676
54 H LYS 8 H LYS 8 0.977 10.692 7.926
55 HA LYS 8 HA LYS 8 2.769 12.696 8.624
56 HB2 LYS 8 HB2 LYS 8 1.610 11.728 10.406
57 HB3 LYS 8 HB3 LYS 8 2.002 10.091 9.900
58 HG2 LYS 8 HG2 LYS 8 3.191 10.774 11.938
59 HG3 LYS 8 HG3 LYS 8 4.286 10.365 10.615
60 HD2 LYS 8 HD2 LYS 8 5.181 12.406 10.629
61 HD3 LYS 8 HD3 LYS 8 3.590 13.169 10.572
62 HE2 LYS 8 HE2 LYS 8 3.467 13.390 12.844
63 HE3 LYS 8 HE3 LYS 8 4.474 11.974 13.146
64 HZ1 LYS 8 HZ1 LYS 8 5.337 14.696 12.373
65 HZ2 LYS 8 HZ2 LYS 8 6.363 13.358 12.237
66 HZ3 LYS 8 HZ3 LYS 8 5.765 13.815 13.753
67 H LEU 9 H LEU 9 3.412 9.286 7.857
68 HA LEU 9 HA LEU 9 6.225 9.484 8.208
69 HB2 LEU 9 HB2 LEU 9 4.299 7.478 7.305
70 HB3 LEU 9 HB3 LEU 9 5.863 7.374 6.497
71 HG LEU 9 HG LEU 9 5.756 7.500 9.480
72 HD11 LEU 9 HD11 LEU 9 4.379 5.546 8.018
73 HD12 LEU 9 HD12 LEU 9 4.795 5.519 9.731
74 HD13 LEU 9 HD13 LEU 9 5.882 4.790 8.549
75 HD21 LEU 9 HD21 LEU 9 7.679 6.841 7.372
76 HD22 LEU 9 HD22 LEU 9 7.661 5.703 8.722
77 HD23 LEU 9 HD23 LEU 9 7.947 7.420 9.016
78 HN MK8 10 HNA MK8 10 4.077 9.795 5.338
79 HB MK8 10 HB MK8 10 3.266 11.285 3.609
80 HBA MK8 10 HBA MK8 10 4.239 11.584 2.198
81 HD MK8 10 HD MK8 10 1.364 10.197 2.482
82 HDA MK8 10 HDA MK8 10 2.115 10.778 1.020
83 HE MK8 10 HE MK8 10 1.922 8.610 -0.095
84 HG MK8 10 HG MK8 10 4.087 9.288 1.442
85 HGA MK8 10 HGA MK8 10 3.361 8.750 2.947
86 HB1 MK8 10 HB1 MK8 10 7.268 9.632 3.438
87 HB1A MK8 10 HB1A MK8 10 5.898 8.708 2.875
88 HB1B MK8 10 HB1B MK8 10 6.438 10.137 1.975
89 H GLN 11 H GLN 11 4.514 12.374 5.363
90 HA GLN 11 HA GLN 11 5.899 14.683 4.619
91 HB2 GLN 11 HB2 GLN 11 3.827 14.218 6.251
92 HB3 GLN 11 HB3 GLN 11 5.088 14.400 7.462
93 HG2 GLN 11 HG2 GLN 11 5.342 16.505 5.566
94 HG3 GLN 11 HG3 GLN 11 3.662 16.411 6.089
95 HE21 GLN 11 HE21 GLN 11 6.687 17.605 6.797
96 HE22 GLN 11 HE22 GLN 11 6.427 18.042 8.446
97 H ALA 12 H ALA 12 6.886 12.002 6.538
98 HA ALA 12 HA ALA 12 9.164 13.477 7.638
99 HB1 ALA 12 HB1 ALA 12 7.895 12.097 9.197
100 HB2 ALA 12 HB2 ALA 12 8.218 10.670 8.208
101 HB3 ALA 12 HB3 ALA 12 9.546 11.500 9.022
102 H ALA 13 H ALA 13 9.163 13.073 4.856
103 HA ALA 13 HA ALA 13 11.522 11.347 4.599
104 HB1 ALA 13 HB1 ALA 13 10.732 10.151 2.807
105 HB2 ALA 13 HB2 ALA 13 9.255 10.339 3.752
106 HB3 ALA 13 HB3 ALA 13 9.551 11.384 2.365
107 H ARG 14 H ARG 14 13.133 12.195 3.400
108 HA ARG 14 HA ARG 14 12.639 14.818 2.174
109 HB2 ARG 14 HB2 ARG 14 15.289 13.596 2.958
110 HB3 ARG 14 HB3 ARG 14 15.002 15.255 2.450
111 HG2 ARG 14 HG2 ARG 14 13.720 15.686 4.454
112 HG3 ARG 14 HG3 ARG 14 13.886 13.999 4.948
113 HD2 ARG 14 HD2 ARG 14 16.265 14.250 5.190
114 HD3 ARG 14 HD3 ARG 14 16.201 15.879 4.521
115 HE ARG 14 HE ARG 14 14.584 15.559 6.866
116 HH11 ARG 14 HH11 ARG 14 18.295 17.042 7.119
117 HH12 ARG 14 HH12 ARG 14 17.799 16.198 5.689
118 HH21 ARG 14 HH21 ARG 14 16.832 17.306 8.862
119 HH22 ARG 14 HH22 ARG 14 15.228 16.667 8.754
120 HN1 NH2 15 HN1 NH2 15 14.827 12.025 1.638
121 HN2 NH2 15 HN2 NH2 15 14.720 12.050 -0.091