Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
1636 | 1as5 RC | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 1H HIS 1 2H HIS 1 9.132 5.448 4.544
2 2H HIS 1 1H HIS 1 7.480 5.455 4.554
3 3H HIS 1 3H HIS 1 8.311 4.940 5.885
4 HA HIS 1 HA HIS 1 9.256 3.093 4.677
5 1HB HIS 1 2HB HIS 1 6.187 3.158 4.237
6 2HB HIS 1 1HB HIS 1 6.947 1.692 4.671
7 HD1 HIS 1 HD1 HIS 1 4.704 1.711 6.184
8 HD2 HIS 1 HD2 HIS 1 8.195 3.807 7.499
9 HE1 HIS 1 HE1 HIS 1 4.620 2.073 8.744
10 HE2 HIS 1 HE2 HIS 1 6.701 3.303 9.638
11 HA HYP 2 HA PRO 2 9.352 3.109 0.077
12 1HB HYP 2 1HB PRO 2 7.142 1.336 -0.809
13 2HB HYP 2 2HB PRO 2 8.851 1.104 -1.054
14 1HD HYP 2 1HD PRO 2 6.815 1.119 2.358
15 2HD HYP 2 2HD PRO 2 8.489 0.799 2.956
16 HOD HYP 2 HG2 PRO 2 10.143 0.718 1.077
17 HG HYP 2 HG PRO 2 7.601 -0.478 0.741
18 HA HYP 3 HA PRO 3 5.250 4.997 -2.186
19 1HB HYP 3 1HB PRO 3 5.739 2.457 -3.711
20 2HB HYP 3 2HB PRO 3 5.058 3.964 -4.309
21 1HD HYP 3 1HD PRO 3 8.293 2.595 -2.830
22 2HD HYP 3 2HD PRO 3 8.928 4.236 -2.364
23 HOD HYP 3 HG2 PRO 3 8.233 5.805 -4.239
24 HG HYP 3 HG PRO 3 7.857 3.785 -5.078
25 H CYS 4 H CYS 4 3.057 4.310 -2.107
26 HA CYS 4 HA CYS 4 1.910 2.221 -0.458
27 1HB CYS 4 2HB CYS 4 0.668 4.214 -1.607
28 2HB CYS 4 1HB CYS 4 0.478 3.050 -3.038
29 H CYS 5 H CYS 5 2.680 1.914 -3.801
30 HA CYS 5 HA CYS 5 1.412 -0.966 -4.064
31 1HB CYS 5 1HB CYS 5 1.087 1.366 -5.598
32 2HB CYS 5 2HB CYS 5 2.505 0.550 -6.467
33 H LEU 6 H LEU 6 4.267 -0.170 -3.828
34 HA LEU 6 HA LEU 6 5.624 -2.008 -5.696
35 1HB LEU 6 2HB LEU 6 6.462 0.215 -4.980
36 2HB LEU 6 1HB LEU 6 6.728 -0.462 -3.354
37 HG LEU 6 HG LEU 6 8.659 -1.713 -4.146
38 1HD1 LEU 6 2HD2 LEU 6 8.023 -2.087 -6.594
39 2HD1 LEU 6 3HD2 LEU 6 8.294 -0.364 -6.926
40 3HD1 LEU 6 1HD2 LEU 6 9.662 -1.416 -6.449
41 1HD2 LEU 6 2HD1 LEU 6 9.000 0.510 -3.234
42 2HD2 LEU 6 1HD1 LEU 6 10.212 0.202 -4.488
43 3HD2 LEU 6 3HD1 LEU 6 8.801 1.252 -4.840
44 H TYR 7 H TYR 7 6.736 -3.784 -5.299
45 HA TYR 7 HA TYR 7 7.474 -5.918 -4.531
46 1HB TYR 7 1HB TYR 7 7.225 -4.654 -1.999
47 2HB TYR 7 2HB TYR 7 7.766 -6.367 -2.067
48 HD1 TYR 7 HD1 TYR 7 9.922 -6.986 -3.338
49 HD2 TYR 7 HD2 TYR 7 8.999 -2.916 -2.256
50 HE1 TYR 7 HE1 TYR 7 12.248 -6.351 -3.635
51 HE2 TYR 7 HE2 TYR 7 11.331 -2.333 -2.567
52 HH TYR 7 HH TYR 7 13.352 -3.023 -3.103
53 H GLY 8 H GLY 8 4.651 -4.936 -3.923
54 1HA GLY 8 2HA GLY 8 2.455 -5.991 -4.051
55 2HA GLY 8 1HA GLY 8 3.309 -7.587 -4.183
56 H LYS 9 H LYS 9 4.060 -5.648 -1.346
57 HA LYS 9 HA LYS 9 2.438 -7.652 0.433
58 1HB LYS 9 1HB LYS 9 4.969 -7.497 0.735
59 2HB LYS 9 2HB LYS 9 4.781 -5.825 1.250
60 1HG LYS 9 1HG LYS 9 3.302 -6.635 3.165
61 2HG LYS 9 2HG LYS 9 3.515 -8.294 2.616
62 1HD LYS 9 2HD LYS 9 6.030 -8.097 3.016
63 2HD LYS 9 1HD LYS 9 5.807 -6.435 3.569
64 1HE LYS 9 1HE LYS 9 4.363 -7.261 5.485
65 2HE LYS 9 2HE LYS 9 4.588 -8.931 4.930
66 1HZ LYS 9 3HZ LYS 9 6.783 -7.093 5.761
67 2HZ LYS 9 1HZ LYS 9 6.182 -8.347 6.652
68 3HZ LYS 9 2HZ LYS 9 6.992 -8.648 5.244
69 H CYS 10 H CYS 10 0.519 -6.591 1.032
70 HA CYS 10 HA CYS 10 -0.276 -4.142 0.248
71 1HB CYS 10 1HB CYS 10 -1.779 -5.966 0.669
72 2HB CYS 10 2HB CYS 10 -1.502 -5.863 2.424
73 H ARG 11 H ARG 11 1.206 -2.030 1.472
74 HA ARG 11 HA ARG 11 0.363 -1.390 3.929
75 1HB ARG 11 2HB ARG 11 1.646 0.496 3.359
76 2HB ARG 11 1HB ARG 11 2.437 -0.916 3.326
77 1HG ARG 11 2HG ARG 11 1.491 0.382 0.704
78 2HG ARG 11 1HG ARG 11 2.866 1.080 1.526
79 1HD ARG 11 2HD ARG 11 2.754 -1.853 0.521
80 2HD ARG 11 1HD ARG 11 3.515 -0.507 -0.360
81 HE ARG 11 HE ARG 11 4.405 -0.507 2.348
82 1HH1 ARG 11 1HH1 ARG 11 4.919 -2.728 -0.452
83 2HH1 ARG 11 2HH1 ARG 11 6.327 -3.531 0.408
84 1HH2 ARG 11 2HH2 ARG 11 6.129 -1.492 3.167
85 2HH2 ARG 11 1HH2 ARG 11 6.956 -2.881 2.300
86 H ARG 12 H ARG 12 -1.233 -0.117 4.255
87 HA ARG 12 HA ARG 12 -2.455 1.743 2.473
88 1HB ARG 12 1HB ARG 12 -4.758 1.600 3.335
89 2HB ARG 12 2HB ARG 12 -4.130 -0.003 2.903
90 1HG ARG 12 1HG ARG 12 -3.720 -0.464 5.310
91 2HG ARG 12 2HG ARG 12 -4.384 1.134 5.680
92 1HD ARG 12 2HD ARG 12 -6.197 -0.340 6.154
93 2HD ARG 12 1HD ARG 12 -6.633 0.359 4.599
94 HE ARG 12 HE ARG 12 -5.764 -2.499 5.127
95 1HH1 ARG 12 1HH1 ARG 12 -6.760 -0.191 2.548
96 2HH1 ARG 12 2HH1 ARG 12 -7.057 -1.612 1.425
97 1HH2 ARG 12 1HH2 ARG 12 -6.144 -3.968 3.750
98 2HH2 ARG 12 2HH2 ARG 12 -6.734 -3.580 2.057
99 H TYR 13 H TYR 13 -0.728 3.068 3.029
100 HA TYR 13 HA TYR 13 -0.428 3.881 5.960
101 1HB TYR 13 1HB TYR 13 2.133 3.880 5.258
102 2HB TYR 13 2HB TYR 13 1.508 2.356 5.062
103 HD1 TYR 13 HD1 TYR 13 0.512 4.259 2.134
104 HD2 TYR 13 HD2 TYR 13 4.033 2.630 3.936
105 HE1 TYR 13 HE1 TYR 13 1.844 5.054 0.276
106 HE2 TYR 13 HE2 TYR 13 5.334 3.468 2.115
107 HH TYR 13 HH TYR 13 5.301 5.050 0.382
108 HA HYP 14 HA PRO 14 0.961 8.505 5.865
109 1HB HYP 14 1HB PRO 14 2.920 6.613 4.461
110 2HB HYP 14 2HB PRO 14 3.487 8.107 5.214
111 1HD HYP 14 1HD PRO 14 1.472 4.842 6.894
112 2HD HYP 14 2HD PRO 14 0.891 6.310 7.719
113 HOD HYP 14 HG2 PRO 14 2.312 8.160 7.646
114 HG HYP 14 HG PRO 14 3.585 5.812 6.669
115 H GLY 15 H GLY 15 -0.719 7.752 3.793
116 1HA GLY 15 1HA GLY 15 -1.868 9.368 2.415
117 2HA GLY 15 2HA GLY 15 -0.132 10.137 2.119
118 H CYS 16 H CYS 16 -1.474 7.011 1.896
119 HA CYS 16 HA CYS 16 -1.000 6.527 -1.164
120 1HB CYS 16 1HB CYS 16 -0.404 4.799 0.381
121 2HB CYS 16 2HB CYS 16 -1.937 4.848 1.358
122 H SER 17 H SER 17 -3.410 7.564 0.976
123 HA SER 17 HA SER 17 -4.660 5.219 0.761
124 1HB SER 17 2HB SER 17 -6.283 5.970 2.515
125 2HB SER 17 1HB SER 17 -4.691 6.641 2.831
126 HG SER 17 HG SER 17 -6.349 8.184 2.970
127 H SER 18 H SER 18 -5.313 7.149 -1.315
128 HA SER 18 HA SER 18 -8.003 6.225 -2.454
129 1HB SER 18 2HB SER 18 -7.367 7.296 -4.540
130 2HB SER 18 1HB SER 18 -6.941 8.410 -3.232
131 HG SER 18 HG SER 18 -4.822 7.638 -3.316
132 H ALA 19 H ALA 19 -4.667 5.642 -3.111
133 HA ALA 19 HA ALA 19 -4.808 3.507 -4.899
134 1HB ALA 19 2HB ALA 19 -2.397 4.157 -3.227
135 2HB ALA 19 3HB ALA 19 -2.427 2.925 -4.497
136 3HB ALA 19 1HB ALA 19 -2.798 4.620 -4.893
137 H SER 20 H SER 20 -6.431 2.254 -3.762
138 HA SER 20 HA SER 20 -6.509 0.162 -1.915
139 1HB SER 20 1HB SER 20 -7.363 -1.306 -3.771
140 2HB SER 20 2HB SER 20 -8.130 0.210 -3.778
141 HG SER 20 HG SER 20 -6.667 0.865 -5.416
142 H CYS 21 H CYS 21 -4.782 -0.173 -4.699
143 HA CYS 21 HA CYS 21 -3.386 -2.262 -5.604
144 1HB CYS 21 2HB CYS 21 -2.172 -0.094 -5.446
145 2HB CYS 21 1HB CYS 21 -1.616 -0.511 -3.801
146 H CYS 22 H CYS 22 -4.783 -3.078 -3.150
147 HA CYS 22 HA CYS 22 -3.113 -5.483 -2.469
148 1HB CYS 22 2HB CYS 22 -5.354 -3.921 -0.997
149 2HB CYS 22 1HB CYS 22 -4.440 -5.477 -0.455
150 H GLN 23 H GLN 23 -6.699 -5.267 -2.769
151 HA GLN 23 HA GLN 23 -7.985 -6.779 -4.349
152 1HB GLN 23 1HB GLN 23 -7.137 -3.958 -4.931
153 2HB GLN 23 2HB GLN 23 -8.810 -4.796 -5.398
154 1HG GLN 23 1HG GLN 23 -7.889 -3.969 -2.606
155 2HG GLN 23 2HG GLN 23 -8.849 -2.965 -3.667
156 1HE2 GLN 23 1HE2 GLN 23 -11.894 -4.853 -2.993
157 2HE2 GLN 23 2HE2 GLN 23 -11.075 -3.584 -4.036
158 H ARG 24 H ARG 24 -8.201 -7.262 -6.596
159 HA ARG 24 HA ARG 24 -5.925 -6.759 -8.518
160 1HB ARG 24 1HB ARG 24 -5.381 -8.997 -7.436
161 2HB ARG 24 2HB ARG 24 -6.968 -9.587 -7.937
162 1HG ARG 24 1HG ARG 24 -6.183 -9.222 -10.385
163 2HG ARG 24 2HG ARG 24 -4.635 -8.693 -9.749
164 1HD ARG 24 2HD ARG 24 -4.232 -10.920 -10.382
165 2HD ARG 24 1HD ARG 24 -4.391 -11.051 -8.636
166 HE ARG 24 HE ARG 24 -7.012 -11.557 -9.810
167 1HH1 ARG 24 1HH2 ARG 24 -3.831 -13.246 -9.745
168 2HH1 ARG 24 2HH2 ARG 24 -4.700 -14.842 -10.001
169 1HH2 ARG 24 1HH1 ARG 24 -7.823 -13.417 -10.091
170 2HH2 ARG 24 2HH1 ARG 24 -6.782 -14.926 -10.181
171 1HN NH2 25 1HC ARG 24 -8.872 -6.119 -10.503
172 2HN NH2 25 2HC ARG 24 -7.187 -5.633 -9.961
No H/Q in entry = 172
Start of MODEL 2
1 1H HIS 1 1H HIS 1 8.868 6.930 4.412
2 2H HIS 1 2H HIS 1 7.247 6.678 4.611
3 3H HIS 1 3H HIS 1 8.317 6.089 5.723
4 HA HIS 1 HA HIS 1 9.322 4.653 4.154
5 1HB HIS 1 1HB HIS 1 6.208 4.531 4.405
6 2HB HIS 1 2HB HIS 1 7.005 3.109 3.788
7 HD1 HIS 1 HD1 HIS 1 5.158 3.417 6.525
8 HD2 HIS 1 HD2 HIS 1 9.358 2.671 6.029
9 HE1 HIS 1 HE1 HIS 1 6.096 2.181 8.566
10 HE2 HIS 1 HE2 HIS 1 8.604 1.648 8.360
11 HA HYP 2 HA PRO 2 8.434 5.473 -0.410
12 1HB HYP 2 1HB PRO 2 7.245 2.839 -1.209
13 2HB HYP 2 2HB PRO 2 8.674 3.604 -1.844
14 1HD HYP 2 1HD PRO 2 7.732 2.185 1.640
15 2HD HYP 2 2HD PRO 2 9.401 2.676 2.134
16 HOD HYP 2 HG2 PRO 2 10.422 3.947 0.097
17 HG HYP 2 HG PRO 2 9.035 1.495 -0.227
18 HA HYP 3 HA PRO 3 3.517 5.114 -1.278
19 1HB HYP 3 1HB PRO 3 4.428 3.265 -3.447
20 2HB HYP 3 2HB PRO 3 3.077 4.354 -3.345
21 1HD HYP 3 1HD PRO 3 6.877 4.483 -3.214
22 2HD HYP 3 2HD PRO 3 6.898 6.213 -2.625
23 HOD HYP 3 HG2 PRO 3 4.224 6.775 -2.634
24 HG HYP 3 HG PRO 3 5.252 5.513 -4.974
25 H CYS 4 H CYS 4 2.038 3.367 -0.731
26 HA CYS 4 HA CYS 4 2.800 0.979 0.497
27 1HB CYS 4 1HB CYS 4 0.131 0.751 -0.654
28 2HB CYS 4 2HB CYS 4 0.481 2.015 0.728
29 H CYS 5 H CYS 5 1.863 1.220 -2.774
30 HA CYS 5 HA CYS 5 1.425 -1.856 -3.185
31 1HB CYS 5 1HB CYS 5 0.557 0.375 -4.661
32 2HB CYS 5 2HB CYS 5 2.008 -0.220 -5.653
33 H LEU 6 H LEU 6 4.049 -0.600 -3.047
34 HA LEU 6 HA LEU 6 5.750 -2.234 -4.879
35 1HB LEU 6 2HB LEU 6 6.191 0.125 -4.191
36 2HB LEU 6 1HB LEU 6 6.473 -0.455 -2.532
37 HG LEU 6 HG LEU 6 8.632 -1.387 -3.165
38 1HD1 LEU 6 2HD2 LEU 6 8.202 -1.949 -5.615
39 2HD1 LEU 6 3HD2 LEU 6 8.188 -0.219 -6.013
40 3HD1 LEU 6 1HD2 LEU 6 9.693 -0.997 -5.426
41 1HD2 LEU 6 2HD1 LEU 6 8.513 0.927 -2.349
42 2HD2 LEU 6 3HD1 LEU 6 9.851 0.755 -3.498
43 3HD2 LEU 6 1HD1 LEU 6 8.320 1.538 -4.005
44 H TYR 7 H TYR 7 7.119 -3.788 -4.321
45 HA TYR 7 HA TYR 7 8.100 -5.763 -3.410
46 1HB TYR 7 1HB TYR 7 7.436 -4.504 -0.952
47 2HB TYR 7 2HB TYR 7 8.220 -6.121 -0.917
48 HD1 TYR 7 HD1 TYR 7 10.566 -6.442 -1.885
49 HD2 TYR 7 HD2 TYR 7 8.923 -2.511 -1.226
50 HE1 TYR 7 HE1 TYR 7 12.783 -5.460 -2.033
51 HE2 TYR 7 HE2 TYR 7 11.155 -1.579 -1.386
52 HH TYR 7 HH TYR 7 13.301 -1.969 -1.687
53 H GLY 8 H GLY 8 5.123 -5.209 -3.062
54 1HA GLY 8 2HA GLY 8 3.377 -6.645 -3.887
55 2HA GLY 8 1HA GLY 8 4.400 -8.079 -3.472
56 H LYS 9 H LYS 9 3.729 -5.960 -0.798
57 HA LYS 9 HA LYS 9 1.201 -7.643 0.023
58 1HB LYS 9 1HB LYS 9 3.354 -8.493 1.149
59 2HB LYS 9 2HB LYS 9 3.485 -6.952 1.983
60 1HG LYS 9 2HG LYS 9 1.171 -7.405 3.021
61 2HG LYS 9 1HG LYS 9 1.122 -8.917 2.158
62 1HD LYS 9 1HD LYS 9 1.748 -9.658 4.248
63 2HD LYS 9 2HD LYS 9 3.299 -9.642 3.436
64 1HE LYS 9 2HE LYS 9 3.819 -7.409 4.590
65 2HE LYS 9 1HE LYS 9 2.247 -7.492 5.405
66 1HZ LYS 9 1HZ LYS 9 4.420 -9.522 5.661
67 2HZ LYS 9 3HZ LYS 9 4.017 -8.392 6.797
68 3HZ LYS 9 2HZ LYS 9 2.955 -9.601 6.421
69 H CYS 10 H CYS 10 -0.457 -5.991 0.252
70 HA CYS 10 HA CYS 10 -0.064 -3.583 -0.148
71 1HB CYS 10 1HB CYS 10 -2.652 -4.889 0.807
72 2HB CYS 10 2HB CYS 10 -2.197 -3.811 -0.442
73 H ARG 11 H ARG 11 0.643 -1.812 1.863
74 HA ARG 11 HA ARG 11 -0.846 -1.748 4.129
75 1HB ARG 11 2HB ARG 11 1.028 -0.334 4.594
76 2HB ARG 11 1HB ARG 11 1.401 -1.862 4.225
77 1HG ARG 11 1HG ARG 11 1.774 0.409 2.238
78 2HG ARG 11 2HG ARG 11 2.893 0.077 3.547
79 1HD ARG 11 1HD ARG 11 2.381 -2.029 1.361
80 2HD ARG 11 2HD ARG 11 3.713 -0.866 1.327
81 HE ARG 11 HE ARG 11 3.604 -2.018 3.927
82 1HH1 ARG 11 1HH2 ARG 11 4.684 -3.037 0.624
83 2HH1 ARG 11 2HH2 ARG 11 5.873 -4.238 1.338
84 1HH2 ARG 11 2HH1 ARG 11 5.062 -3.488 4.592
85 2HH2 ARG 11 1HH1 ARG 11 6.067 -4.470 3.412
86 H ARG 12 H ARG 12 -1.715 0.139 4.731
87 HA ARG 12 HA ARG 12 -2.284 2.350 2.939
88 1HB ARG 12 1HB ARG 12 -4.575 2.723 3.807
89 2HB ARG 12 2HB ARG 12 -4.309 1.041 3.281
90 1HG ARG 12 2HG ARG 12 -4.052 0.269 5.498
91 2HG ARG 12 1HG ARG 12 -4.273 1.891 6.175
92 1HD ARG 12 1HD ARG 12 -6.633 1.997 5.589
93 2HD ARG 12 2HD ARG 12 -6.526 0.661 4.430
94 HE ARG 12 HE ARG 12 -5.908 -0.831 6.443
95 1HH1 ARG 12 1HH2 ARG 12 -8.214 1.909 6.874
96 2HH1 ARG 12 2HH2 ARG 12 -9.018 1.015 8.260
97 1HH2 ARG 12 1HH1 ARG 12 -6.933 -1.707 8.046
98 2HH2 ARG 12 2HH1 ARG 12 -8.346 -0.872 8.867
99 H TYR 13 H TYR 13 -0.146 2.965 3.784
100 HA TYR 13 HA TYR 13 -0.226 4.467 6.424
101 1HB TYR 13 1HB TYR 13 2.462 4.230 6.000
102 2HB TYR 13 2HB TYR 13 1.731 2.755 6.177
103 HD1 TYR 13 HD1 TYR 13 1.697 4.730 2.826
104 HD2 TYR 13 HD2 TYR 13 3.767 1.796 5.229
105 HE1 TYR 13 HE1 TYR 13 3.233 4.325 1.053
106 HE2 TYR 13 HE2 TYR 13 5.215 1.374 3.388
107 HH TYR 13 HH TYR 13 5.262 3.281 0.506
108 HA HYP 14 HA PRO 14 2.210 8.741 5.651
109 1HB HYP 14 1HB PRO 14 3.567 6.088 4.947
110 2HB HYP 14 2HB PRO 14 4.536 7.500 5.336
111 1HD HYP 14 1HD PRO 14 1.666 5.437 7.488
112 2HD HYP 14 2HD PRO 14 1.401 7.157 7.932
113 HOD HYP 14 HG2 PRO 14 3.267 8.564 7.535
114 HG HYP 14 HG PRO 14 3.928 5.803 7.367
115 H GLY 15 H GLY 15 0.462 8.041 3.699
116 1HA GLY 15 1HA GLY 15 -0.101 9.596 1.914
117 2HA GLY 15 2HA GLY 15 1.783 9.598 1.534
118 H CYS 16 H CYS 16 -0.623 7.204 2.024
119 HA CYS 16 HA CYS 16 -0.300 5.904 -0.814
120 1HB CYS 16 1HB CYS 16 0.346 4.469 1.077
121 2HB CYS 16 2HB CYS 16 -1.116 4.845 2.063
122 H SER 17 H SER 17 -2.636 7.396 1.323
123 HA SER 17 HA SER 17 -3.832 5.051 1.468
124 1HB SER 17 2HB SER 17 -3.637 6.784 3.262
125 2HB SER 17 1HB SER 17 -4.916 7.742 2.505
126 HG SER 17 HG SER 17 -5.139 5.091 3.516
127 H SER 18 H SER 18 -4.605 6.619 -0.857
128 HA SER 18 HA SER 18 -7.516 5.816 -1.459
129 1HB SER 18 1HB SER 18 -5.348 6.932 -3.346
130 2HB SER 18 2HB SER 18 -7.010 6.567 -3.827
131 HG SER 18 HG SER 18 -6.234 8.371 -1.783
132 H ALA 19 H ALA 19 -4.483 4.278 -1.542
133 HA ALA 19 HA ALA 19 -4.335 2.832 -3.821
134 1HB ALA 19 3HB ALA 19 -2.496 3.045 -2.264
135 2HB ALA 19 2HB ALA 19 -3.231 1.917 -1.119
136 3HB ALA 19 1HB ALA 19 -2.668 1.334 -2.692
137 H SER 20 H SER 20 -6.630 2.151 -4.028
138 HA SER 20 HA SER 20 -7.609 -0.465 -3.733
139 1HB SER 20 1HB SER 20 -7.870 -0.695 -6.103
140 2HB SER 20 2HB SER 20 -8.369 0.899 -5.636
141 HG SER 20 HG SER 20 -7.120 0.958 -7.484
142 H CYS 21 H CYS 21 -4.946 0.190 -5.525
143 HA CYS 21 HA CYS 21 -4.031 -1.952 -6.991
144 1HB CYS 21 1HB CYS 21 -2.860 0.142 -7.147
145 2HB CYS 21 2HB CYS 21 -2.237 0.066 -5.484
146 H CYS 22 H CYS 22 -4.514 -2.757 -4.050
147 HA CYS 22 HA CYS 22 -2.811 -5.263 -3.976
148 1HB CYS 22 1HB CYS 22 -3.714 -4.083 -1.920
149 2HB CYS 22 2HB CYS 22 -5.375 -4.565 -2.377
150 H GLN 23 H GLN 23 -6.314 -4.707 -4.658
151 HA GLN 23 HA GLN 23 -7.395 -6.351 -6.416
152 1HB GLN 23 1HB GLN 23 -6.899 -3.379 -6.691
153 2HB GLN 23 2HB GLN 23 -8.408 -4.378 -7.338
154 1HG GLN 23 2HG GLN 23 -7.830 -3.951 -4.348
155 2HG GLN 23 1HG GLN 23 -8.505 -2.686 -5.277
156 1HE2 GLN 23 1HE2 GLN 23 -10.888 -5.942 -4.329
157 2HE2 GLN 23 2HE2 GLN 23 -9.075 -5.936 -4.047
158 H ARG 24 H ARG 24 -7.365 -6.585 -8.729
159 HA ARG 24 HA ARG 24 -4.980 -5.616 -10.325
160 1HB ARG 24 1HB ARG 24 -4.280 -7.870 -9.444
161 2HB ARG 24 2HB ARG 24 -5.733 -8.583 -10.154
162 1HG ARG 24 2HG ARG 24 -4.835 -7.922 -12.443
163 2HG ARG 24 1HG ARG 24 -3.405 -7.231 -11.696
164 1HD ARG 24 1HD ARG 24 -4.167 -10.226 -11.406
165 2HD ARG 24 2HD ARG 24 -3.218 -9.592 -12.742
166 HE ARG 24 HE ARG 24 -1.941 -8.756 -10.253
167 1HH1 ARG 24 2HH1 ARG 24 -2.284 -11.752 -12.225
168 2HH1 ARG 24 1HH1 ARG 24 -0.713 -12.374 -11.510
169 1HH2 ARG 24 1HH2 ARG 24 -0.208 -9.597 -9.554
170 2HH2 ARG 24 2HH2 ARG 24 0.366 -11.246 -10.117
171 1HN NH2 25 1HC ARG 24 -8.533 -6.567 -12.265
172 2HN NH2 25 2HC ARG 24 -7.923 -7.755 -11.007
No H/Q in entry = 172
Start of MODEL 3
1 1H HIS 1 2H HIS 1 9.612 6.363 4.600
2 2H HIS 1 1H HIS 1 7.960 6.363 4.613
3 3H HIS 1 3H HIS 1 8.796 5.767 5.907
4 HA HIS 1 HA HIS 1 9.741 4.030 4.634
5 1HB HIS 1 1HB HIS 1 6.636 4.379 4.526
6 2HB HIS 1 2HB HIS 1 7.261 2.802 4.126
7 HD1 HIS 1 HD1 HIS 1 5.226 3.615 6.594
8 HD2 HIS 1 HD2 HIS 1 9.307 2.286 6.651
9 HE1 HIS 1 HE1 HIS 1 5.767 2.482 8.828
10 HE2 HIS 1 HE2 HIS 1 8.183 1.609 8.958
11 HA HYP 2 HA PRO 2 9.536 4.365 -0.074
12 1HB HYP 2 1HB PRO 2 7.929 1.891 -0.674
13 2HB HYP 2 2HB PRO 2 9.510 2.316 -1.277
14 1HD HYP 2 1HD PRO 2 8.057 1.530 2.222
15 2HD HYP 2 2HD PRO 2 9.727 1.833 2.849
16 HOD HYP 2 HG2 PRO 2 11.130 2.671 0.808
17 HG HYP 2 HG PRO 2 9.412 0.423 0.610
18 HA HYP 3 HA PRO 3 4.751 4.824 -1.397
19 1HB HYP 3 1HB PRO 3 5.373 2.494 -3.181
20 2HB HYP 3 2HB PRO 3 4.271 3.834 -3.364
21 1HD HYP 3 1HD PRO 3 7.999 3.238 -2.936
22 2HD HYP 3 2HD PRO 3 8.309 5.005 -2.569
23 HOD HYP 3 HG2 PRO 3 6.816 6.338 -4.086
24 HG HYP 3 HG PRO 3 6.705 4.284 -4.932
25 H CYS 4 H CYS 4 2.824 3.720 -0.763
26 HA CYS 4 HA CYS 4 2.375 1.510 0.878
27 1HB CYS 4 1HB CYS 4 0.545 2.643 -1.443
28 2HB CYS 4 2HB CYS 4 0.265 2.791 0.372
29 H CYS 5 H CYS 5 2.502 1.376 -2.563
30 HA CYS 5 HA CYS 5 0.890 -1.346 -2.781
31 1HB CYS 5 1HB CYS 5 0.885 0.923 -4.382
32 2HB CYS 5 2HB CYS 5 2.262 -0.054 -5.154
33 H LEU 6 H LEU 6 3.646 -1.039 -2.224
34 HA LEU 6 HA LEU 6 5.486 -2.581 -3.742
35 1HB LEU 6 1HB LEU 6 6.077 -1.305 -1.939
36 2HB LEU 6 2HB LEU 6 5.288 -2.301 -0.690
37 HG LEU 6 HG LEU 6 7.952 -2.803 -2.133
38 1HD1 LEU 6 2HD1 LEU 6 8.074 -0.882 -0.641
39 2HD1 LEU 6 1HD1 LEU 6 7.426 -1.826 0.715
40 3HD1 LEU 6 3HD1 LEU 6 9.032 -2.216 0.023
41 1HD2 LEU 6 2HD2 LEU 6 6.665 -4.349 0.244
42 2HD2 LEU 6 3HD2 LEU 6 6.873 -5.001 -1.391
43 3HD2 LEU 6 1HD2 LEU 6 8.309 -4.665 -0.409
44 H TYR 7 H TYR 7 6.218 -4.650 -3.807
45 HA TYR 7 HA TYR 7 4.536 -6.610 -4.570
46 1HB TYR 7 1HB TYR 7 6.654 -7.902 -4.690
47 2HB TYR 7 2HB TYR 7 6.762 -6.315 -5.436
48 HD1 TYR 7 HD1 TYR 7 7.951 -8.476 -2.602
49 HD2 TYR 7 HD2 TYR 7 8.238 -4.550 -4.351
50 HE1 TYR 7 HE1 TYR 7 9.966 -8.024 -1.316
51 HE2 TYR 7 HE2 TYR 7 10.246 -4.148 -3.055
52 HH TYR 7 HH TYR 7 11.680 -4.930 -1.580
53 H GLY 8 H GLY 8 6.009 -6.542 -1.793
54 1HA GLY 8 1HA GLY 8 5.327 -9.284 -0.847
55 2HA GLY 8 2HA GLY 8 6.404 -8.141 0.040
56 H LYS 9 H LYS 9 4.172 -6.042 0.266
57 HA LYS 9 HA LYS 9 1.792 -7.478 1.624
58 1HB LYS 9 1HB LYS 9 3.619 -7.326 3.435
59 2HB LYS 9 2HB LYS 9 3.476 -5.577 3.398
60 1HG LYS 9 2HG LYS 9 1.011 -5.818 4.012
61 2HG LYS 9 1HG LYS 9 1.189 -7.564 4.040
62 1HD LYS 9 2HD LYS 9 2.881 -7.368 5.913
63 2HD LYS 9 1HD LYS 9 2.733 -5.618 5.902
64 1HE LYS 9 2HE LYS 9 0.335 -7.496 6.500
65 2HE LYS 9 1HE LYS 9 1.470 -6.948 7.722
66 1HZ LYS 9 2HZ LYS 9 0.864 -4.646 7.245
67 2HZ LYS 9 1HZ LYS 9 -0.209 -5.122 6.083
68 3HZ LYS 9 3HZ LYS 9 -0.468 -5.530 7.663
69 H CYS 10 H CYS 10 0.198 -6.054 0.631
70 HA CYS 10 HA CYS 10 0.284 -3.342 0.211
71 1HB CYS 10 2HB CYS 10 -1.095 -4.565 -0.924
72 2HB CYS 10 1HB CYS 10 -2.068 -5.222 0.299
73 H ARG 11 H ARG 11 1.474 -2.450 2.581
74 HA ARG 11 HA ARG 11 0.008 -1.432 4.564
75 1HB ARG 11 2HB ARG 11 1.738 0.229 4.206
76 2HB ARG 11 1HB ARG 11 2.190 -1.326 4.645
77 1HG ARG 11 2HG ARG 11 2.362 -0.804 1.652
78 2HG ARG 11 1HG ARG 11 3.320 0.297 2.526
79 1HD ARG 11 2HD ARG 11 3.584 -2.777 2.606
80 2HD ARG 11 1HD ARG 11 4.588 -1.685 1.622
81 HE ARG 11 HE ARG 11 4.421 -1.001 4.449
82 1HH1 ARG 11 2HH2 ARG 11 6.354 -3.087 2.222
83 2HH1 ARG 11 1HH2 ARG 11 7.712 -3.210 3.450
84 1HH2 ARG 11 2HH1 ARG 11 6.142 -1.210 5.759
85 2HH2 ARG 11 1HH1 ARG 11 7.597 -2.228 5.296
86 H ARG 12 H ARG 12 -1.274 0.182 4.456
87 HA ARG 12 HA ARG 12 -1.601 2.084 2.297
88 1HB ARG 12 1HB ARG 12 -4.039 2.406 2.740
89 2HB ARG 12 2HB ARG 12 -3.572 0.725 2.431
90 1HG ARG 12 1HG ARG 12 -3.662 0.260 4.840
91 2HG ARG 12 2HG ARG 12 -4.155 1.925 5.167
92 1HD ARG 12 1HD ARG 12 -5.839 0.022 3.387
93 2HD ARG 12 2HD ARG 12 -5.985 0.026 5.136
94 HE ARG 12 HE ARG 12 -6.727 2.358 3.324
95 1HH1 ARG 12 2HH2 ARG 12 -6.939 1.008 6.656
96 2HH1 ARG 12 1HH2 ARG 12 -8.150 2.318 7.085
97 1HH2 ARG 12 1HH1 ARG 12 -8.099 3.741 3.960
98 2HH2 ARG 12 2HH1 ARG 12 -8.752 3.742 5.675
99 H TYR 13 H TYR 13 0.207 3.340 3.130
100 HA TYR 13 HA TYR 13 -0.279 4.634 5.871
101 1HB TYR 13 1HB TYR 13 2.477 4.705 5.657
102 2HB TYR 13 2HB TYR 13 1.819 3.178 5.901
103 HD1 TYR 13 HD1 TYR 13 2.643 5.404 2.876
104 HD2 TYR 13 HD2 TYR 13 3.423 1.729 4.992
105 HE1 TYR 13 HE1 TYR 13 4.399 4.883 1.319
106 HE2 TYR 13 HE2 TYR 13 5.291 1.347 3.499
107 HH TYR 13 HH TYR 13 6.171 3.370 0.923
108 HA HYP 14 HA PRO 14 1.729 9.137 5.042
109 1HB HYP 14 1HB PRO 14 3.504 6.623 4.568
110 2HB HYP 14 2HB PRO 14 4.197 8.185 4.814
111 1HD HYP 14 1HD PRO 14 1.541 5.905 7.044
112 2HD HYP 14 2HD PRO 14 1.086 7.599 7.400
113 HOD HYP 14 HG2 PRO 14 3.161 8.363 8.207
114 HG HYP 14 HG PRO 14 3.770 6.560 6.945
115 H GLY 15 H GLY 15 0.596 7.252 2.471
116 1HA GLY 15 2HA GLY 15 0.768 9.628 0.838
117 2HA GLY 15 1HA GLY 15 1.919 8.114 0.411
118 H CYS 16 H CYS 16 -1.224 7.172 1.491
119 HA CYS 16 HA CYS 16 -1.661 5.755 -1.071
120 1HB CYS 16 1HB CYS 16 -1.783 4.126 1.508
121 2HB CYS 16 2HB CYS 16 -0.994 4.483 0.345
122 H SER 17 H SER 17 -3.428 7.072 1.841
123 HA SER 17 HA SER 17 -3.838 4.434 1.743
124 1HB SER 17 1HB SER 17 -3.757 5.823 3.900
125 2HB SER 17 2HB SER 17 -5.450 6.292 3.661
126 HG SER 17 HG SER 17 -5.969 4.062 3.820
127 H SER 18 H SER 18 -5.767 6.008 0.226
128 HA SER 18 HA SER 18 -8.215 4.173 -0.082
129 1HB SER 18 1HB SER 18 -7.203 6.461 -1.880
130 2HB SER 18 2HB SER 18 -8.676 5.530 -2.169
131 HG SER 18 HG SER 18 -8.109 7.041 0.160
132 H ALA 19 H ALA 19 -4.954 4.022 -1.007
133 HA ALA 19 HA ALA 19 -4.837 3.560 -3.676
134 1HB ALA 19 2HB ALA 19 -2.905 4.037 -2.232
135 2HB ALA 19 3HB ALA 19 -2.945 2.376 -1.573
136 3HB ALA 19 1HB ALA 19 -2.555 2.644 -3.283
137 H SER 20 H SER 20 -6.733 2.058 -3.581
138 HA SER 20 HA SER 20 -6.546 -0.745 -3.913
139 1HB SER 20 1HB SER 20 -8.534 0.143 -4.011
140 2HB SER 20 2HB SER 20 -8.301 1.080 -5.598
141 HG SER 20 HG SER 20 -8.263 -0.977 -6.560
142 H CYS 21 H CYS 21 -5.008 1.008 -5.841
143 HA CYS 21 HA CYS 21 -3.556 -0.563 -7.792
144 1HB CYS 21 1HB CYS 21 -2.521 1.320 -6.764
145 2HB CYS 21 2HB CYS 21 -2.410 0.499 -5.189
146 H CYS 22 H CYS 22 -4.171 -1.699 -4.390
147 HA CYS 22 HA CYS 22 -2.863 -4.379 -4.861
148 1HB CYS 22 1HB CYS 22 -2.316 -4.303 -2.664
149 2HB CYS 22 2HB CYS 22 -2.483 -2.462 -2.930
150 H GLN 23 H GLN 23 -5.761 -3.484 -3.014
151 HA GLN 23 HA GLN 23 -7.684 -5.244 -2.910
152 1HB GLN 23 1HB GLN 23 -7.755 -2.545 -4.205
153 2HB GLN 23 2HB GLN 23 -9.161 -3.355 -3.158
154 1HG GLN 23 1HG GLN 23 -6.473 -2.334 -2.047
155 2HG GLN 23 2HG GLN 23 -7.854 -1.324 -2.199
156 1HE2 GLN 23 1HE2 GLN 23 -9.500 -2.851 0.692
157 2HE2 GLN 23 2HE2 GLN 23 -9.656 -1.719 -0.743
158 H ARG 24 H ARG 24 -9.491 -5.960 -4.202
159 HA ARG 24 HA ARG 24 -9.339 -5.818 -7.220
160 1HB ARG 24 2HB ARG 24 -9.400 -8.454 -5.553
161 2HB ARG 24 1HB ARG 24 -10.087 -8.336 -7.126
162 1HG ARG 24 1HG ARG 24 -7.895 -7.691 -8.126
163 2HG ARG 24 2HG ARG 24 -7.130 -7.741 -6.546
164 1HD ARG 24 1HD ARG 24 -8.469 -10.223 -7.828
165 2HD ARG 24 2HD ARG 24 -6.803 -9.764 -8.132
166 HE ARG 24 HE ARG 24 -7.876 -10.830 -5.515
167 1HH1 ARG 24 2HH1 ARG 24 -4.923 -9.642 -7.197
168 2HH1 ARG 24 1HH1 ARG 24 -3.896 -10.382 -5.868
169 1HH2 ARG 24 2HH2 ARG 24 -6.589 -11.596 -4.117
170 2HH2 ARG 24 1HH2 ARG 24 -4.771 -11.401 -4.262
171 1HN NH2 25 1HC ARG 24 -11.309 -4.970 -7.693
172 2HN NH2 25 2HC ARG 24 -12.857 -5.284 -6.760
No H/Q in entry = 172
Start of MODEL 4
1 1H HIS 1 2H HIS 1 9.308 5.941 4.194
2 2H HIS 1 3H HIS 1 7.657 5.988 4.243
3 3H HIS 1 1H HIS 1 8.517 5.702 5.625
4 HA HIS 1 HA HIS 1 9.393 3.645 4.746
5 1HB HIS 1 2HB HIS 1 6.313 3.709 4.387
6 2HB HIS 1 1HB HIS 1 7.059 2.322 5.048
7 HD1 HIS 1 HD1 HIS 1 4.886 2.637 6.624
8 HD2 HIS 1 HD2 HIS 1 8.439 4.891 7.412
9 HE1 HIS 1 HE1 HIS 1 4.903 3.454 9.075
10 HE2 HIS 1 HE2 HIS 1 7.023 4.797 9.659
11 HA HYP 2 HA PRO 2 9.392 2.802 0.235
12 1HB HYP 2 1HB PRO 2 7.080 1.002 -0.293
13 2HB HYP 2 2HB PRO 2 8.769 0.664 -0.522
14 1HD HYP 2 1HD PRO 2 6.840 1.358 2.879
15 2HD HYP 2 2HD PRO 2 8.522 1.099 3.485
16 HOD HYP 2 HG2 PRO 2 9.713 -0.752 0.924
17 HG HYP 2 HG PRO 2 7.538 -0.525 1.557
18 HA HYP 3 HA PRO 3 5.383 4.507 -2.294
19 1HB HYP 3 1HB PRO 3 5.655 1.703 -3.369
20 2HB HYP 3 2HB PRO 3 5.067 3.137 -4.187
21 1HD HYP 3 1HD PRO 3 8.228 1.795 -2.546
22 2HD HYP 3 2HD PRO 3 8.988 3.443 -2.368
23 HOD HYP 3 HG2 PRO 3 6.908 4.671 -5.120
24 HG HYP 3 HG PRO 3 7.827 2.629 -4.956
25 H CYS 4 H CYS 4 3.127 4.017 -2.104
26 HA CYS 4 HA CYS 4 1.807 2.374 -0.108
27 1HB CYS 4 2HB CYS 4 0.729 4.198 -1.576
28 2HB CYS 4 1HB CYS 4 0.562 2.875 -2.871
29 H CYS 5 H CYS 5 2.570 1.361 -3.339
30 HA CYS 5 HA CYS 5 1.400 -1.549 -2.881
31 1HB CYS 5 1HB CYS 5 0.657 0.461 -4.695
32 2HB CYS 5 2HB CYS 5 1.955 -0.445 -5.658
33 H LEU 6 H LEU 6 4.207 -0.550 -3.295
34 HA LEU 6 HA LEU 6 5.351 -2.754 -4.990
35 1HB LEU 6 1HB LEU 6 5.937 -0.061 -4.866
36 2HB LEU 6 2HB LEU 6 6.909 -0.556 -3.570
37 HG LEU 6 HG LEU 6 8.126 -0.206 -5.519
38 1HD1 LEU 6 2HD2 LEU 6 9.090 -2.050 -4.416
39 2HD1 LEU 6 1HD2 LEU 6 8.357 -3.149 -5.604
40 3HD1 LEU 6 3HD2 LEU 6 9.558 -1.911 -6.133
41 1HD2 LEU 6 1HD1 LEU 6 6.286 -0.364 -7.272
42 2HD2 LEU 6 2HD1 LEU 6 7.838 -0.994 -7.849
43 3HD2 LEU 6 3HD1 LEU 6 6.558 -2.123 -7.325
44 H TYR 7 H TYR 7 7.411 -3.450 -4.229
45 HA TYR 7 HA TYR 7 8.767 -5.106 -3.114
46 1HB TYR 7 1HB TYR 7 7.729 -3.669 -0.871
47 2HB TYR 7 2HB TYR 7 9.015 -4.893 -0.634
48 HD1 TYR 7 HD1 TYR 7 11.290 -4.597 -1.797
49 HD2 TYR 7 HD2 TYR 7 8.433 -1.373 -1.646
50 HE1 TYR 7 HE1 TYR 7 13.045 -2.988 -2.299
51 HE2 TYR 7 HE2 TYR 7 10.217 0.186 -2.173
52 HH TYR 7 HH TYR 7 12.350 0.476 -2.602
53 H GLY 8 H GLY 8 5.808 -5.345 -2.855
54 1HA GLY 8 2HA GLY 8 4.729 -7.393 -3.482
55 2HA GLY 8 1HA GLY 8 5.838 -8.331 -2.394
56 H LYS 9 H LYS 9 4.487 -5.997 -0.546
57 HA LYS 9 HA LYS 9 1.793 -7.481 0.071
58 1HB LYS 9 1HB LYS 9 3.678 -8.393 1.593
59 2HB LYS 9 2HB LYS 9 3.800 -6.803 2.327
60 1HG LYS 9 1HG LYS 9 1.320 -7.023 3.009
61 2HG LYS 9 2HG LYS 9 1.303 -8.599 2.263
62 1HD LYS 9 1HD LYS 9 1.539 -9.191 4.474
63 2HD LYS 9 2HD LYS 9 3.194 -9.336 3.923
64 1HE LYS 9 1HE LYS 9 3.688 -7.048 4.976
65 2HE LYS 9 2HE LYS 9 2.007 -6.968 5.533
66 1HZ LYS 9 3HZ LYS 9 3.962 -9.096 6.283
67 2HZ LYS 9 2HZ LYS 9 3.471 -7.852 7.253
68 3HZ LYS 9 1HZ LYS 9 2.395 -9.022 6.802
69 H CYS 10 H CYS 10 0.219 -5.692 0.016
70 HA CYS 10 HA CYS 10 0.828 -3.355 -0.506
71 1HB CYS 10 1HB CYS 10 -1.901 -4.320 0.408
72 2HB CYS 10 2HB CYS 10 -1.305 -3.482 -0.990
73 H ARG 11 H ARG 11 1.868 -1.737 1.500
74 HA ARG 11 HA ARG 11 0.608 -1.293 3.747
75 1HB ARG 11 2HB ARG 11 1.997 0.663 3.624
76 2HB ARG 11 1HB ARG 11 2.695 -0.770 3.682
77 1HG ARG 11 2HG ARG 11 2.531 0.682 1.004
78 2HG ARG 11 1HG ARG 11 3.744 1.140 2.164
79 1HD ARG 11 2HD ARG 11 3.511 -1.697 0.966
80 2HD ARG 11 1HD ARG 11 4.629 -0.437 0.392
81 HE ARG 11 HE ARG 11 4.855 -0.581 3.201
82 1HH1 ARG 11 2HH2 ARG 11 5.502 -3.034 0.633
83 2HH1 ARG 11 1HH2 ARG 11 6.473 -4.051 1.812
84 1HH2 ARG 11 1HH1 ARG 11 6.123 -1.824 4.406
85 2HH2 ARG 11 2HH1 ARG 11 6.796 -3.414 3.783
86 H ARG 12 H ARG 12 -0.998 -0.073 4.043
87 HA ARG 12 HA ARG 12 -2.124 1.968 2.359
88 1HB ARG 12 1HB ARG 12 -4.430 1.743 3.222
89 2HB ARG 12 2HB ARG 12 -3.776 0.222 2.584
90 1HG ARG 12 1HG ARG 12 -3.366 -0.560 4.868
91 2HG ARG 12 2HG ARG 12 -4.025 0.945 5.523
92 1HD ARG 12 2HD ARG 12 -5.709 -0.986 3.774
93 2HD ARG 12 1HD ARG 12 -5.582 -1.156 5.522
94 HE ARG 12 HE ARG 12 -6.434 1.580 4.856
95 1HH1 ARG 12 1HH2 ARG 12 -7.822 -1.729 5.176
96 2HH1 ARG 12 2HH2 ARG 12 -9.468 -0.982 5.492
97 1HH2 ARG 12 1HH1 ARG 12 -8.336 2.249 5.224
98 2HH2 ARG 12 2HH1 ARG 12 -9.731 1.093 5.516
99 H TYR 13 H TYR 13 -0.412 3.251 3.083
100 HA TYR 13 HA TYR 13 -0.349 4.053 6.030
101 1HB TYR 13 1HB TYR 13 2.256 4.266 5.389
102 2HB TYR 13 2HB TYR 13 1.747 2.702 5.206
103 HD1 TYR 13 HD1 TYR 13 0.705 4.665 2.270
104 HD2 TYR 13 HD2 TYR 13 4.198 2.996 4.109
105 HE1 TYR 13 HE1 TYR 13 2.001 5.177 0.304
106 HE2 TYR 13 HE2 TYR 13 5.474 3.574 2.184
107 HH TYR 13 HH TYR 13 5.461 4.937 0.250
108 HA HYP 14 HA PRO 14 1.044 8.777 5.927
109 1HB HYP 14 1HB PRO 14 2.921 6.788 4.546
110 2HB HYP 14 2HB PRO 14 3.546 8.291 5.220
111 1HD HYP 14 1HD PRO 14 1.490 5.144 7.047
112 2HD HYP 14 2HD PRO 14 0.935 6.651 7.844
113 HOD HYP 14 HG2 PRO 14 2.394 8.474 7.674
114 HG HYP 14 HG PRO 14 3.605 6.061 6.780
115 H GLY 15 H GLY 15 -0.694 8.013 3.963
116 1HA GLY 15 1HA GLY 15 -1.884 9.573 2.561
117 2HA GLY 15 2HA GLY 15 -0.170 10.391 2.255
118 H CYS 16 H CYS 16 -1.285 7.192 2.021
119 HA CYS 16 HA CYS 16 -1.009 6.778 -1.071
120 1HB CYS 16 1HB CYS 16 -0.254 5.015 0.408
121 2HB CYS 16 2HB CYS 16 -1.707 5.036 1.489
122 H SER 17 H SER 17 -3.315 7.694 1.186
123 HA SER 17 HA SER 17 -4.451 5.287 1.123
124 1HB SER 17 1HB SER 17 -4.408 6.804 3.150
125 2HB SER 17 2HB SER 17 -5.753 7.740 2.472
126 HG SER 17 HG SER 17 -6.381 6.187 4.000
127 H SER 18 H SER 18 -5.358 7.094 -0.976
128 HA SER 18 HA SER 18 -8.043 5.860 -1.813
129 1HB SER 18 1HB SER 18 -6.088 7.563 -3.464
130 2HB SER 18 2HB SER 18 -7.572 6.834 -4.095
131 HG SER 18 HG SER 18 -7.874 8.936 -3.350
132 H ALA 19 H ALA 19 -4.571 5.311 -2.577
133 HA ALA 19 HA ALA 19 -4.897 3.493 -4.621
134 1HB ALA 19 1HB ALA 19 -2.737 4.606 -4.039
135 2HB ALA 19 2HB ALA 19 -2.377 3.170 -3.026
136 3HB ALA 19 3HB ALA 19 -2.713 2.960 -4.724
137 H SER 20 H SER 20 -6.606 2.197 -3.613
138 HA SER 20 HA SER 20 -6.644 -0.195 -2.152
139 1HB SER 20 1HB SER 20 -7.898 -1.218 -4.068
140 2HB SER 20 2HB SER 20 -8.473 0.335 -3.702
141 HG SER 20 HG SER 20 -8.221 0.025 -5.892
142 H CYS 21 H CYS 21 -5.286 -0.060 -5.119
143 HA CYS 21 HA CYS 21 -4.165 -2.013 -6.621
144 1HB CYS 21 1HB CYS 21 -3.074 0.066 -6.642
145 2HB CYS 21 2HB CYS 21 -2.470 -0.070 -4.985
146 H CYS 22 H CYS 22 -4.937 -3.191 -4.066
147 HA CYS 22 HA CYS 22 -3.004 -5.621 -4.108
148 1HB CYS 22 1HB CYS 22 -3.250 -4.047 -2.257
149 2HB CYS 22 2HB CYS 22 -4.943 -4.581 -1.940
150 H GLN 23 H GLN 23 -6.259 -5.339 -4.849
151 HA GLN 23 HA GLN 23 -6.748 -4.973 -2.444
152 1HB GLN 23 1HB GLN 23 -8.726 -4.106 -4.438
153 2HB GLN 23 2HB GLN 23 -7.509 -3.096 -3.372
154 1HG GLN 23 2HG GLN 23 -6.324 -2.972 -5.485
155 2HG GLN 23 1HG GLN 23 -7.053 -4.423 -6.136
156 1HE2 GLN 23 1HE2 GLN 23 -8.414 -1.741 -8.209
157 2HE2 GLN 23 2HE2 GLN 23 -6.890 -2.724 -7.926
158 H ARG 24 H ARG 24 -8.628 -4.996 -1.147
159 HA ARG 24 HA ARG 24 -10.161 -6.100 0.103
160 1HB ARG 24 2HB ARG 24 -11.504 -5.004 -1.794
161 2HB ARG 24 1HB ARG 24 -11.639 -6.590 -2.516
162 1HG ARG 24 2HG ARG 24 -13.706 -6.341 -1.442
163 2HG ARG 24 1HG ARG 24 -12.817 -7.369 -0.343
164 1HD ARG 24 1HD ARG 24 -13.958 -5.861 1.078
165 2HD ARG 24 2HD ARG 24 -12.308 -5.235 1.074
166 HE ARG 24 HE ARG 24 -13.834 -3.859 -1.011
167 1HH1 ARG 24 1HH1 ARG 24 -13.712 -3.872 2.589
168 2HH1 ARG 24 2HH1 ARG 24 -14.373 -2.161 2.594
169 1HH2 ARG 24 1HH2 ARG 24 -14.565 -1.953 -0.828
170 2HH2 ARG 24 2HH2 ARG 24 -14.817 -1.165 0.809
171 1HN NH2 25 1HC ARG 24 -9.690 -9.892 -1.465
172 2HN NH2 25 2HC ARG 24 -9.877 -8.507 -2.654
No H/Q in entry = 172
Start of MODEL 5
1 1H HIS 1 2H HIS 1 9.146 6.162 4.951
2 2H HIS 1 1H HIS 1 7.497 6.134 4.849
3 3H HIS 1 3H HIS 1 8.260 5.362 6.094
4 HA HIS 1 HA HIS 1 9.331 3.855 4.644
5 1HB HIS 1 1HB HIS 1 6.231 4.170 4.395
6 2HB HIS 1 2HB HIS 1 6.909 2.690 3.777
7 HD1 HIS 1 HD1 HIS 1 4.729 3.060 6.232
8 HD2 HIS 1 HD2 HIS 1 8.827 1.785 6.293
9 HE1 HIS 1 HE1 HIS 1 5.175 1.581 8.274
10 HE2 HIS 1 HE2 HIS 1 7.598 0.724 8.392
11 HA HYP 2 HA PRO 2 9.372 4.899 0.001
12 1HB HYP 2 1HB PRO 2 7.866 2.475 -0.983
13 2HB HYP 2 2HB PRO 2 9.439 3.035 -1.494
14 1HD HYP 2 1HD PRO 2 7.883 1.727 1.783
15 2HD HYP 2 2HD PRO 2 9.508 1.965 2.543
16 HOD HYP 2 HG2 PRO 2 11.266 2.044 -0.407
17 HG HYP 2 HG PRO 2 9.364 0.896 0.111
18 HA HYP 3 HA PRO 3 4.543 5.193 -1.344
19 1HB HYP 3 1HB PRO 3 4.096 4.423 -3.429
20 2HB HYP 3 2HB PRO 3 5.321 3.180 -3.421
21 1HD HYP 3 1HD PRO 3 7.884 4.072 -3.059
22 2HD HYP 3 2HD PRO 3 8.100 5.804 -2.517
23 HOD HYP 3 HG2 PRO 3 6.470 7.202 -3.847
24 HG HYP 3 HG PRO 3 6.492 5.266 -4.930
25 H CYS 4 H CYS 4 2.905 3.808 -0.728
26 HA CYS 4 HA CYS 4 2.837 1.278 0.577
27 1HB CYS 4 1HB CYS 4 0.408 1.679 -0.894
28 2HB CYS 4 2HB CYS 4 0.903 2.955 0.407
29 H CYS 5 H CYS 5 2.439 1.775 -2.755
30 HA CYS 5 HA CYS 5 1.116 -0.911 -3.526
31 1HB CYS 5 1HB CYS 5 1.354 1.586 -4.770
32 2HB CYS 5 2HB CYS 5 2.767 0.675 -5.538
33 H LEU 6 H LEU 6 3.917 -0.881 -2.836
34 HA LEU 6 HA LEU 6 5.117 -2.797 -4.847
35 1HB LEU 6 1HB LEU 6 5.866 -0.234 -4.086
36 2HB LEU 6 2HB LEU 6 6.622 -1.073 -2.830
37 HG LEU 6 HG LEU 6 8.160 -0.527 -4.480
38 1HD1 LEU 6 3HD2 LEU 6 8.729 -2.702 -3.806
39 2HD1 LEU 6 2HD2 LEU 6 7.977 -3.378 -5.260
40 3HD1 LEU 6 1HD2 LEU 6 9.408 -2.283 -5.405
41 1HD2 LEU 6 2HD1 LEU 6 6.563 0.022 -6.397
42 2HD2 LEU 6 3HD1 LEU 6 8.078 -0.700 -6.961
43 3HD2 LEU 6 1HD1 LEU 6 6.601 -1.697 -6.856
44 H TYR 7 H TYR 7 6.977 -3.831 -3.957
45 HA TYR 7 HA TYR 7 7.976 -5.828 -2.966
46 1HB TYR 7 1HB TYR 7 6.782 -4.576 -0.693
47 2HB TYR 7 2HB TYR 7 7.894 -5.960 -0.469
48 HD1 TYR 7 HD2 TYR 7 10.337 -5.809 -1.166
49 HD2 TYR 7 HD1 TYR 7 7.840 -2.296 -1.115
50 HE1 TYR 7 HE2 TYR 7 12.304 -4.378 -1.188
51 HE2 TYR 7 HE1 TYR 7 9.828 -0.918 -1.140
52 HH TYR 7 HH TYR 7 12.026 -0.843 -1.176
53 H GLY 8 H GLY 8 5.028 -5.726 -3.235
54 1HA GLY 8 2HA GLY 8 3.290 -7.394 -3.690
55 2HA GLY 8 1HA GLY 8 4.410 -8.658 -3.029
56 H LYS 9 H LYS 9 3.605 -5.826 -0.970
57 HA LYS 9 HA LYS 9 1.557 -7.564 0.632
58 1HB LYS 9 2HB LYS 9 3.952 -7.485 1.624
59 2HB LYS 9 1HB LYS 9 3.760 -5.751 1.831
60 1HG LYS 9 2HG LYS 9 1.732 -6.252 3.353
61 2HG LYS 9 1HG LYS 9 2.028 -7.952 3.093
62 1HD LYS 9 1HD LYS 9 2.989 -7.669 5.161
63 2HD LYS 9 2HD LYS 9 4.406 -7.636 4.135
64 1HE LYS 9 1HE LYS 9 4.411 -5.075 4.317
65 2HE LYS 9 2HE LYS 9 2.991 -5.173 5.374
66 1HZ LYS 9 2HZ LYS 9 5.638 -6.433 5.938
67 2HZ LYS 9 1HZ LYS 9 5.047 -5.067 6.656
68 3HZ LYS 9 3HZ LYS 9 4.315 -6.523 6.925
69 H CYS 10 H CYS 10 -0.409 -6.234 0.701
70 HA CYS 10 HA CYS 10 -0.831 -3.954 -0.185
71 1HB CYS 10 2HB CYS 10 -2.415 -5.627 1.887
72 2HB CYS 10 1HB CYS 10 -2.903 -4.802 0.411
73 H ARG 11 H ARG 11 0.594 -1.953 1.345
74 HA ARG 11 HA ARG 11 -0.609 -1.249 3.599
75 1HB ARG 11 2HB ARG 11 1.225 0.214 2.132
76 2HB ARG 11 1HB ARG 11 1.128 0.074 3.707
77 1HG ARG 11 1HG ARG 11 2.962 -1.143 3.833
78 2HG ARG 11 2HG ARG 11 1.853 -2.457 3.546
79 1HD ARG 11 2HD ARG 11 3.522 -2.943 1.894
80 2HD ARG 11 1HD ARG 11 2.350 -2.072 0.904
81 HE ARG 11 HE ARG 11 3.639 0.005 1.799
82 1HH1 ARG 11 1HH1 ARG 11 5.237 -3.075 0.757
83 2HH1 ARG 11 2HH1 ARG 11 6.788 -2.199 0.315
84 1HH2 ARG 11 1HH2 ARG 11 5.593 0.893 1.181
85 2HH2 ARG 11 2HH2 ARG 11 6.967 -0.139 0.537
86 H ARG 12 H ARG 12 -1.308 0.789 3.756
87 HA ARG 12 HA ARG 12 -2.110 2.601 1.830
88 1HB ARG 12 1HB ARG 12 -4.560 2.811 2.020
89 2HB ARG 12 2HB ARG 12 -4.073 1.100 1.947
90 1HG ARG 12 2HG ARG 12 -4.396 0.872 4.339
91 2HG ARG 12 1HG ARG 12 -4.878 2.571 4.462
92 1HD ARG 12 2HD ARG 12 -6.454 0.518 2.749
93 2HD ARG 12 1HD ARG 12 -6.780 0.768 4.461
94 HE ARG 12 HE ARG 12 -6.889 3.334 2.997
95 1HH1 ARG 12 1HH2 ARG 12 -8.945 0.484 3.789
96 2HH1 ARG 12 2HH2 ARG 12 -10.438 1.516 3.517
97 1HH2 ARG 12 1HH1 ARG 12 -8.653 4.342 2.733
98 2HH2 ARG 12 2HH1 ARG 12 -10.280 3.527 2.967
99 H TYR 13 H TYR 13 -0.203 3.417 2.922
100 HA TYR 13 HA TYR 13 -0.629 4.295 5.800
101 1HB TYR 13 1HB TYR 13 2.124 4.110 5.553
102 2HB TYR 13 2HB TYR 13 1.321 2.639 5.517
103 HD1 TYR 13 HD2 TYR 13 2.199 5.332 2.890
104 HD2 TYR 13 HD1 TYR 13 2.868 1.318 4.338
105 HE1 TYR 13 HE2 TYR 13 4.159 5.123 1.483
106 HE2 TYR 13 HE1 TYR 13 4.824 1.190 2.967
107 HH TYR 13 HH TYR 13 6.009 3.830 1.068
108 HA HYP 14 HA PRO 14 1.778 8.617 6.124
109 1HB HYP 14 1HB PRO 14 3.405 6.221 4.960
110 2HB HYP 14 2HB PRO 14 4.184 7.614 5.646
111 1HD HYP 14 1HD PRO 14 1.301 5.029 7.215
112 2HD HYP 14 2HD PRO 14 1.007 6.622 7.962
113 HOD HYP 14 HG2 PRO 14 3.138 6.885 8.939
114 HG HYP 14 HG PRO 14 3.590 5.465 7.209
115 H GLY 15 H GLY 15 0.949 7.294 2.965
116 1HA GLY 15 2HA GLY 15 0.955 9.985 2.021
117 2HA GLY 15 1HA GLY 15 2.404 8.838 1.395
118 H CYS 16 H CYS 16 -0.751 7.303 1.756
119 HA CYS 16 HA CYS 16 -0.902 7.031 -1.338
120 1HB CYS 16 1HB CYS 16 0.409 5.281 0.347
121 2HB CYS 16 2HB CYS 16 -1.207 4.915 0.933
122 H SER 17 H SER 17 -2.820 7.500 1.467
123 HA SER 17 HA SER 17 -3.879 5.040 1.565
124 1HB SER 17 1HB SER 17 -3.651 6.586 3.533
125 2HB SER 17 2HB SER 17 -5.058 7.515 2.979
126 HG SER 17 HG SER 17 -5.518 6.003 4.600
127 H SER 18 H SER 18 -5.012 6.579 -0.546
128 HA SER 18 HA SER 18 -7.780 5.325 -1.056
129 1HB SER 18 1HB SER 18 -5.723 6.524 -3.007
130 2HB SER 18 2HB SER 18 -7.338 5.975 -3.472
131 HG SER 18 HG SER 18 -7.282 8.191 -3.088
132 H ALA 19 H ALA 19 -4.769 4.065 -0.756
133 HA ALA 19 HA ALA 19 -3.883 2.789 -2.909
134 1HB ALA 19 3HB ALA 19 -2.781 2.993 -0.551
135 2HB ALA 19 2HB ALA 19 -3.512 1.432 -0.184
136 3HB ALA 19 1HB ALA 19 -2.362 1.564 -1.526
137 H SER 20 H SER 20 -6.018 1.981 -3.718
138 HA SER 20 HA SER 20 -6.999 -0.581 -3.387
139 1HB SER 20 2HB SER 20 -6.654 0.691 -6.137
140 2HB SER 20 1HB SER 20 -7.727 -0.611 -5.507
141 HG SER 20 HG SER 20 -8.651 0.888 -4.083
142 H CYS 21 H CYS 21 -3.894 -0.131 -4.651
143 HA CYS 21 HA CYS 21 -3.042 -1.893 -6.618
144 1HB CYS 21 2HB CYS 21 -1.860 -1.413 -3.773
145 2HB CYS 21 1HB CYS 21 -1.031 -2.205 -5.100
146 H CYS 22 H CYS 22 -4.433 -3.178 -3.721
147 HA CYS 22 HA CYS 22 -3.472 -6.017 -4.258
148 1HB CYS 22 2HB CYS 22 -4.007 -4.367 -1.779
149 2HB CYS 22 1HB CYS 22 -4.524 -6.134 -1.729
150 H GLN 23 H GLN 23 -6.745 -4.570 -3.483
151 HA GLN 23 HA GLN 23 -8.744 -6.052 -4.193
152 1HB GLN 23 1HB GLN 23 -7.803 -3.492 -5.479
153 2HB GLN 23 2HB GLN 23 -9.634 -4.052 -5.154
154 1HG GLN 23 1HG GLN 23 -8.486 -3.762 -2.607
155 2HG GLN 23 2HG GLN 23 -7.593 -2.592 -3.465
156 1HE2 GLN 23 1HE2 GLN 23 -11.568 -1.804 -2.692
157 2HE2 GLN 23 2HE2 GLN 23 -10.838 -3.467 -2.433
158 H ARG 24 H ARG 24 -9.838 -6.670 -6.146
159 HA ARG 24 HA ARG 24 -8.323 -6.762 -8.772
160 1HB ARG 24 1HB ARG 24 -7.737 -8.908 -7.661
161 2HB ARG 24 2HB ARG 24 -9.437 -9.290 -7.431
162 1HG ARG 24 2HG ARG 24 -8.094 -8.927 -10.190
163 2HG ARG 24 1HG ARG 24 -8.013 -10.440 -9.320
164 1HD ARG 24 2HD ARG 24 -10.702 -9.171 -10.141
165 2HD ARG 24 1HD ARG 24 -9.780 -10.249 -11.187
166 HE ARG 24 HE ARG 24 -10.173 -11.596 -8.630
167 1HH1 ARG 24 1HH1 ARG 24 -12.136 -10.750 -11.529
168 2HH1 ARG 24 2HH1 ARG 24 -13.249 -12.161 -11.157
169 1HH2 ARG 24 2HH2 ARG 24 -11.509 -13.126 -8.359
170 2HH2 ARG 24 1HH2 ARG 24 -12.918 -13.397 -9.503
171 1HN NH2 25 1HC ARG 24 -11.605 -7.942 -7.525
172 2HN NH2 25 2HC ARG 24 -12.478 -6.919 -8.774
No H/Q in entry = 172
Start of MODEL 6
1 1H HIS 1 1H HIS 1 9.117 5.781 4.688
2 2H HIS 1 3H HIS 1 7.493 5.817 4.389
3 3H HIS 1 2H HIS 1 8.056 5.226 5.826
4 HA HIS 1 HA HIS 1 9.194 3.429 4.736
5 1HB HIS 1 2HB HIS 1 6.285 3.560 3.696
6 2HB HIS 1 1HB HIS 1 6.892 2.064 4.234
7 HD1 HIS 1 HD1 HIS 1 4.296 2.287 5.143
8 HD2 HIS 1 HD2 HIS 1 7.597 3.906 7.350
9 HE1 HIS 1 HE1 HIS 1 3.696 2.479 7.658
10 HE2 HIS 1 HE2 HIS 1 5.627 3.433 9.072
11 HA HYP 2 HA PRO 2 9.829 3.732 0.039
12 1HB HYP 2 1HB PRO 2 7.694 1.823 -0.907
13 2HB HYP 2 2HB PRO 2 9.381 1.799 -1.303
14 1HD HYP 2 1HD PRO 2 7.273 1.488 1.977
15 2HD HYP 2 2HD PRO 2 8.879 1.246 2.780
16 HOD HYP 2 HG2 PRO 2 10.646 0.315 -0.002
17 HG HYP 2 HG PRO 2 8.424 -0.004 0.455
18 HA HYP 3 HA PRO 3 5.326 5.275 -1.696
19 1HB HYP 3 1HB PRO 3 5.621 2.952 -3.572
20 2HB HYP 3 2HB PRO 3 4.815 4.500 -3.762
21 1HD HYP 3 1HD PRO 3 8.312 3.113 -3.086
22 2HD HYP 3 2HD PRO 3 9.006 4.756 -2.702
23 HOD HYP 3 HG2 PRO 3 7.897 6.426 -4.238
24 HG HYP 3 HG PRO 3 7.410 4.465 -5.157
25 H CYS 4 H CYS 4 3.091 4.153 -1.313
26 HA CYS 4 HA CYS 4 2.779 1.727 0.041
27 1HB CYS 4 1HB CYS 4 0.469 2.281 -1.628
28 2HB CYS 4 2HB CYS 4 0.916 3.390 -0.168
29 H CYS 5 H CYS 5 2.456 2.120 -3.404
30 HA CYS 5 HA CYS 5 1.264 -0.764 -3.762
31 1HB CYS 5 1HB CYS 5 0.890 1.642 -5.133
32 2HB CYS 5 2HB CYS 5 2.226 0.846 -6.137
33 H LEU 6 H LEU 6 4.056 -0.224 -3.547
34 HA LEU 6 HA LEU 6 5.406 -1.793 -5.685
35 1HB LEU 6 2HB LEU 6 6.194 0.303 -4.695
36 2HB LEU 6 1HB LEU 6 6.586 -0.544 -3.199
37 HG LEU 6 HG LEU 6 7.985 -0.956 -5.646
38 1HD1 LEU 6 1HD1 LEU 6 8.245 1.434 -5.020
39 2HD1 LEU 6 2HD1 LEU 6 8.809 0.950 -3.406
40 3HD1 LEU 6 3HD1 LEU 6 9.810 0.620 -4.856
41 1HD2 LEU 6 3HD2 LEU 6 8.449 -2.823 -4.063
42 2HD2 LEU 6 1HD2 LEU 6 9.925 -1.886 -4.275
43 3HD2 LEU 6 2HD2 LEU 6 8.914 -1.661 -2.813
44 H TYR 7 H TYR 7 6.483 -3.631 -5.482
45 HA TYR 7 HA TYR 7 6.983 -5.919 -5.060
46 1HB TYR 7 1HB TYR 7 6.794 -5.044 -2.373
47 2HB TYR 7 2HB TYR 7 7.281 -6.739 -2.722
48 HD1 TYR 7 HD2 TYR 7 9.253 -6.373 -5.004
49 HD2 TYR 7 HD1 TYR 7 8.868 -4.294 -1.252
50 HE1 TYR 7 HE2 TYR 7 11.636 -5.858 -5.013
51 HE2 TYR 7 HE1 TYR 7 11.229 -3.811 -1.302
52 HH TYR 7 HH TYR 7 13.314 -4.888 -3.961
53 H GLY 8 H GLY 8 4.242 -4.819 -4.375
54 1HA GLY 8 2HA GLY 8 1.968 -5.716 -4.625
55 2HA GLY 8 1HA GLY 8 2.704 -7.366 -4.730
56 H LYS 9 H LYS 9 3.341 -5.270 -1.857
57 HA LYS 9 HA LYS 9 1.918 -7.382 -0.075
58 1HB LYS 9 2HB LYS 9 4.390 -6.750 0.282
59 2HB LYS 9 1HB LYS 9 3.878 -5.115 0.681
60 1HG LYS 9 2HG LYS 9 2.530 -6.098 2.634
61 2HG LYS 9 1HG LYS 9 3.103 -7.704 2.192
62 1HD LYS 9 1HD LYS 9 5.511 -6.928 2.603
63 2HD LYS 9 2HD LYS 9 4.888 -5.351 3.061
64 1HE LYS 9 2HE LYS 9 5.299 -6.374 5.117
65 2HE LYS 9 1HE LYS 9 3.555 -6.527 4.979
66 1HZ LYS 9 2HZ LYS 9 5.552 -8.675 4.387
67 2HZ LYS 9 3HZ LYS 9 4.587 -8.586 5.725
68 3HZ LYS 9 1HZ LYS 9 3.916 -8.856 4.239
69 H CYS 10 H CYS 10 -0.113 -6.574 0.577
70 HA CYS 10 HA CYS 10 -1.303 -4.206 0.091
71 1HB CYS 10 1HB CYS 10 -2.508 -6.240 0.508
72 2HB CYS 10 2HB CYS 10 -2.014 -6.270 2.230
73 H ARG 11 H ARG 11 0.782 -2.488 1.381
74 HA ARG 11 HA ARG 11 -0.515 -1.320 3.414
75 1HB ARG 11 2HB ARG 11 1.207 0.207 3.031
76 2HB ARG 11 1HB ARG 11 1.696 -1.304 3.417
77 1HG ARG 11 1HG ARG 11 1.800 -0.356 0.507
78 2HG ARG 11 2HG ARG 11 2.971 0.275 1.623
79 1HD ARG 11 1HD ARG 11 2.796 -2.701 0.907
80 2HD ARG 11 2HD ARG 11 3.943 -1.536 0.231
81 HE ARG 11 HE ARG 11 3.872 -1.389 3.099
82 1HH1 ARG 11 1HH1 ARG 11 5.393 -3.417 0.518
83 2HH1 ARG 11 2HH1 ARG 11 6.749 -3.918 1.647
84 1HH2 ARG 11 2HH2 ARG 11 5.554 -2.087 4.298
85 2HH2 ARG 11 1HH2 ARG 11 6.829 -3.221 3.622
86 H ARG 12 H ARG 12 -1.919 0.171 3.114
87 HA ARG 12 HA ARG 12 -2.131 2.064 0.941
88 1HB ARG 12 1HB ARG 12 -4.637 2.184 1.119
89 2HB ARG 12 2HB ARG 12 -3.873 0.647 0.654
90 1HG ARG 12 1HG ARG 12 -5.707 0.162 1.772
91 2HG ARG 12 2HG ARG 12 -4.256 -0.386 2.635
92 1HD ARG 12 2HD ARG 12 -5.822 2.136 3.551
93 2HD ARG 12 1HD ARG 12 -6.409 0.524 3.990
94 HE ARG 12 HE ARG 12 -3.543 0.837 4.608
95 1HH1 ARG 12 2HH2 ARG 12 -6.797 1.451 6.041
96 2HH1 ARG 12 1HH2 ARG 12 -6.050 1.443 7.717
97 1HH2 ARG 12 2HH1 ARG 12 -2.865 0.859 6.573
98 2HH2 ARG 12 1HH1 ARG 12 -3.999 1.134 7.989
99 H TYR 13 H TYR 13 -0.572 3.234 2.260
100 HA TYR 13 HA TYR 13 -1.367 3.510 5.148
101 1HB TYR 13 1HB TYR 13 1.414 3.616 5.179
102 2HB TYR 13 2HB TYR 13 0.789 2.122 4.754
103 HD1 TYR 13 HD1 TYR 13 1.242 5.180 2.443
104 HD2 TYR 13 HD2 TYR 13 2.886 1.447 3.859
105 HE1 TYR 13 HE1 TYR 13 3.293 5.572 1.223
106 HE2 TYR 13 HE2 TYR 13 4.864 1.862 2.614
107 HH TYR 13 HH TYR 13 5.420 4.956 1.007
108 HA HYP 14 HA PRO 14 0.628 7.792 6.714
109 1HB HYP 14 1HB PRO 14 2.578 5.776 5.335
110 2HB HYP 14 2HB PRO 14 3.148 7.046 6.369
111 1HD HYP 14 1HD PRO 14 0.356 4.019 6.918
112 2HD HYP 14 2HD PRO 14 -0.206 5.349 7.957
113 HOD HYP 14 HG2 PRO 14 1.727 5.596 9.282
114 HG HYP 14 HG PRO 14 2.554 4.602 7.402
115 H GLY 15 H GLY 15 0.367 7.117 3.248
116 1HA GLY 15 2HA GLY 15 0.324 9.938 2.848
117 2HA GLY 15 1HA GLY 15 1.940 9.004 2.278
118 H CYS 16 H CYS 16 -1.129 7.327 1.811
119 HA CYS 16 HA CYS 16 -0.788 7.661 -1.262
120 1HB CYS 16 1HB CYS 16 0.309 5.629 0.248
121 2HB CYS 16 2HB CYS 16 -1.365 5.144 0.502
122 H SER 17 H SER 17 -3.120 7.593 1.233
123 HA SER 17 HA SER 17 -4.118 5.181 0.733
124 1HB SER 17 1HB SER 17 -5.352 7.400 2.486
125 2HB SER 17 2HB SER 17 -5.708 5.680 2.674
126 HG SER 17 HG SER 17 -4.045 6.362 4.023
127 H SER 18 H SER 18 -4.980 7.012 -1.224
128 HA SER 18 HA SER 18 -7.707 5.929 -2.151
129 1HB SER 18 2HB SER 18 -6.782 8.039 -3.222
130 2HB SER 18 1HB SER 18 -5.423 7.094 -3.853
131 HG SER 18 HG SER 18 -8.189 6.644 -4.345
132 H ALA 19 H ALA 19 -4.402 4.807 -2.158
133 HA ALA 19 HA ALA 19 -4.191 2.959 -4.098
134 1HB ALA 19 3HB ALA 19 -2.826 2.973 -1.392
135 2HB ALA 19 2HB ALA 19 -2.408 1.845 -2.704
136 3HB ALA 19 1HB ALA 19 -2.317 3.577 -2.999
137 H SER 20 H SER 20 -6.201 1.836 -4.148
138 HA SER 20 HA SER 20 -7.174 -0.493 -2.930
139 1HB SER 20 1HB SER 20 -7.155 -1.613 -5.146
140 2HB SER 20 2HB SER 20 -7.790 -0.021 -5.246
141 HG SER 20 HG SER 20 -5.771 0.703 -5.983
142 H CYS 21 H CYS 21 -4.337 -0.591 -4.744
143 HA CYS 21 HA CYS 21 -2.660 -2.639 -5.123
144 1HB CYS 21 2HB CYS 21 -2.184 -0.361 -3.085
145 2HB CYS 21 1HB CYS 21 -0.956 -1.459 -3.713
146 H CYS 22 H CYS 22 -4.644 -3.563 -3.376
147 HA CYS 22 HA CYS 22 -3.167 -5.767 -1.919
148 1HB CYS 22 2HB CYS 22 -5.807 -4.253 -1.517
149 2HB CYS 22 1HB CYS 22 -5.213 -5.760 -0.619
150 H GLN 23 H GLN 23 -5.668 -5.887 -4.487
151 HA GLN 23 HA GLN 23 -7.173 -5.123 -2.624
152 1HB GLN 23 1HB GLN 23 -7.827 -4.509 -5.429
153 2HB GLN 23 2HB GLN 23 -7.194 -3.381 -4.023
154 1HG GLN 23 2HG GLN 23 -5.084 -3.644 -5.249
155 2HG GLN 23 1HG GLN 23 -5.588 -5.125 -6.020
156 1HE2 GLN 23 1HE2 GLN 23 -5.414 -2.703 -8.753
157 2HE2 GLN 23 2HE2 GLN 23 -4.343 -3.680 -7.629
158 H ARG 24 H ARG 24 -9.444 -4.953 -2.463
159 HA ARG 24 HA ARG 24 -10.847 -7.516 -3.127
160 1HB ARG 24 1HB ARG 24 -12.558 -6.806 -1.649
161 2HB ARG 24 2HB ARG 24 -11.013 -6.790 -0.857
162 1HG ARG 24 2HG ARG 24 -12.530 -4.265 -1.740
163 2HG ARG 24 1HG ARG 24 -12.737 -5.012 -0.168
164 1HD ARG 24 1HD ARG 24 -10.013 -3.931 -1.136
165 2HD ARG 24 2HD ARG 24 -11.204 -2.946 -0.305
166 HE ARG 24 HE ARG 24 -9.590 -5.176 0.944
167 1HH1 ARG 24 1HH1 ARG 24 -12.116 -2.690 1.575
168 2HH1 ARG 24 2HH1 ARG 24 -11.845 -2.905 3.377
169 1HH2 ARG 24 2HH2 ARG 24 -9.411 -5.296 2.981
170 2HH2 ARG 24 1HH2 ARG 24 -10.432 -4.267 4.106
171 1HN NH2 25 1HC ARG 24 -12.954 -6.252 -5.752
172 2HN NH2 25 2HC ARG 24 -12.243 -7.676 -4.838
No H/Q in entry = 172
Start of MODEL 7
1 1H HIS 1 3H HIS 1 9.798 5.483 4.648
2 2H HIS 1 2H HIS 1 8.348 6.267 4.766
3 3H HIS 1 1H HIS 1 8.930 5.408 6.052
4 HA HIS 1 HA HIS 1 8.818 3.373 4.879
5 1HB HIS 1 1HB HIS 1 6.300 5.177 5.152
6 2HB HIS 1 2HB HIS 1 5.991 3.547 4.608
7 HD1 HIS 1 HD1 HIS 1 4.623 4.521 7.116
8 HD2 HIS 1 HD2 HIS 1 8.267 2.268 7.029
9 HE1 HIS 1 HE1 HIS 1 4.946 3.259 9.328
10 HE2 HIS 1 HE2 HIS 1 7.091 1.839 9.368
11 HA HYP 2 HA PRO 2 8.928 3.255 0.486
12 1HB HYP 2 1HB PRO 2 6.668 1.533 -0.322
13 2HB HYP 2 2HB PRO 2 8.367 1.138 -0.361
14 1HD HYP 2 1HD PRO 2 5.866 1.891 2.504
15 2HD HYP 2 2HD PRO 2 7.231 1.472 3.602
16 HOD HYP 2 HG2 PRO 2 9.322 1.098 2.068
17 HG HYP 2 HG PRO 2 6.797 -0.055 1.472
18 HA HYP 3 HA PRO 3 5.080 4.981 -2.272
19 1HB HYP 3 1HB PRO 3 5.580 2.291 -3.535
20 2HB HYP 3 2HB PRO 3 5.005 3.790 -4.263
21 1HD HYP 3 1HD PRO 3 8.037 2.383 -2.414
22 2HD HYP 3 2HD PRO 3 8.776 4.022 -2.123
23 HOD HYP 3 HG2 PRO 3 8.278 5.449 -4.159
24 HG HYP 3 HG PRO 3 7.842 3.387 -4.845
25 H CYS 4 H CYS 4 2.808 4.215 -2.257
26 HA CYS 4 HA CYS 4 1.781 2.119 -0.527
27 1HB CYS 4 2HB CYS 4 0.468 4.058 -1.636
28 2HB CYS 4 1HB CYS 4 0.308 2.918 -3.101
29 H CYS 5 H CYS 5 2.538 1.744 -3.852
30 HA CYS 5 HA CYS 5 1.251 -1.141 -4.057
31 1HB CYS 5 1HB CYS 5 1.138 1.087 -5.747
32 2HB CYS 5 2HB CYS 5 2.621 0.197 -6.412
33 H LEU 6 H LEU 6 4.045 -0.448 -3.520
34 HA LEU 6 HA LEU 6 5.504 -2.583 -5.042
35 1HB LEU 6 2HB LEU 6 5.902 -0.122 -5.212
36 2HB LEU 6 1HB LEU 6 6.497 -0.148 -3.538
37 HG LEU 6 HG LEU 6 8.570 -1.216 -4.207
38 1HD1 LEU 6 3HD2 LEU 6 7.760 -2.632 -6.171
39 2HD1 LEU 6 2HD2 LEU 6 7.576 -1.167 -7.155
40 3HD1 LEU 6 1HD2 LEU 6 9.202 -1.687 -6.606
41 1HD2 LEU 6 2HD1 LEU 6 8.456 1.227 -4.267
42 2HD2 LEU 6 3HD1 LEU 6 9.576 0.643 -5.507
43 3HD2 LEU 6 1HD1 LEU 6 7.934 1.201 -5.963
44 H TYR 7 H TYR 7 7.039 -3.860 -4.264
45 HA TYR 7 HA TYR 7 8.487 -5.219 -2.968
46 1HB TYR 7 1HB TYR 7 7.733 -3.501 -0.847
47 2HB TYR 7 2HB TYR 7 8.784 -4.910 -0.484
48 HD1 TYR 7 HD2 TYR 7 11.107 -5.085 -1.522
49 HD2 TYR 7 HD1 TYR 7 8.815 -1.443 -1.785
50 HE1 TYR 7 HE2 TYR 7 13.105 -3.838 -2.116
51 HE2 TYR 7 HE1 TYR 7 10.838 -0.244 -2.375
52 HH TYR 7 HH TYR 7 13.005 -0.350 -2.748
53 H GLY 8 H GLY 8 5.466 -5.102 -2.423
54 1HA GLY 8 2HA GLY 8 4.042 -6.966 -2.896
55 2HA GLY 8 1HA GLY 8 5.366 -8.082 -2.366
56 H LYS 9 H LYS 9 4.560 -5.932 0.091
57 HA LYS 9 HA LYS 9 2.335 -7.823 1.287
58 1HB LYS 9 2HB LYS 9 4.604 -8.105 2.445
59 2HB LYS 9 1HB LYS 9 4.503 -6.430 2.970
60 1HG LYS 9 1HG LYS 9 2.321 -7.029 4.202
61 2HG LYS 9 2HG LYS 9 2.506 -8.669 3.640
62 1HD LYS 9 1HD LYS 9 3.291 -8.877 5.793
63 2HD LYS 9 2HD LYS 9 4.798 -8.778 4.907
64 1HE LYS 9 2HE LYS 9 4.973 -6.309 5.590
65 2HE LYS 9 1HE LYS 9 3.457 -6.477 6.493
66 1HZ LYS 9 1HZ LYS 9 4.528 -8.212 7.845
67 2HZ LYS 9 2HZ LYS 9 5.940 -8.054 7.002
68 3HZ LYS 9 3HZ LYS 9 5.385 -6.802 7.927
69 H CYS 10 H CYS 10 0.480 -6.466 1.291
70 HA CYS 10 HA CYS 10 0.450 -3.987 0.292
71 1HB CYS 10 2HB CYS 10 -1.227 -5.224 -0.076
72 2HB CYS 10 1HB CYS 10 -1.792 -5.613 1.427
73 H ARG 11 H ARG 11 1.996 -2.296 1.662
74 HA ARG 11 HA ARG 11 1.690 -0.630 3.549
75 1HB ARG 11 1HB ARG 11 1.458 -0.015 0.867
76 2HB ARG 11 2HB ARG 11 1.980 0.947 1.958
77 1HG ARG 11 1HG ARG 11 3.972 0.617 1.015
78 2HG ARG 11 2HG ARG 11 4.091 -0.338 2.472
79 1HD ARG 11 1HD ARG 11 5.117 -1.360 0.373
80 2HD ARG 11 2HD ARG 11 3.974 -2.424 1.208
81 HE ARG 11 HE ARG 11 2.724 -0.717 -0.766
82 1HH1 ARG 11 2HH1 ARG 11 4.241 -3.978 -0.495
83 2HH1 ARG 11 1HH1 ARG 11 2.919 -4.725 -1.525
84 1HH2 ARG 11 1HH2 ARG 11 1.253 -1.805 -2.020
85 2HH2 ARG 11 2HH2 ARG 11 1.395 -3.612 -2.302
86 H ARG 12 H ARG 12 0.098 0.333 4.360
87 HA ARG 12 HA ARG 12 -1.847 1.818 3.003
88 1HB ARG 12 1HB ARG 12 -3.983 1.248 4.086
89 2HB ARG 12 2HB ARG 12 -3.076 -0.232 3.653
90 1HG ARG 12 1HG ARG 12 -2.382 -0.597 5.873
91 2HG ARG 12 2HG ARG 12 -3.224 0.859 6.443
92 1HD ARG 12 1HD ARG 12 -5.440 -0.080 6.098
93 2HD ARG 12 2HD ARG 12 -4.856 -1.374 5.037
94 HE ARG 12 HE ARG 12 -3.548 -2.247 7.085
95 1HH1 ARG 12 2HH2 ARG 12 -6.762 -0.672 7.534
96 2HH1 ARG 12 1HH2 ARG 12 -7.034 -1.659 9.056
97 1HH2 ARG 12 1HH1 ARG 12 -4.015 -3.285 8.844
98 2HH2 ARG 12 2HH1 ARG 12 -5.597 -3.022 9.736
99 H TYR 13 H TYR 13 -0.231 3.321 3.392
100 HA TYR 13 HA TYR 13 0.251 4.154 6.299
101 1HB TYR 13 1HB TYR 13 2.664 4.481 5.463
102 2HB TYR 13 2HB TYR 13 2.255 2.953 5.103
103 HD1 TYR 13 HD1 TYR 13 0.987 3.460 2.126
104 HD2 TYR 13 HD2 TYR 13 4.323 5.259 4.175
105 HE1 TYR 13 HE1 TYR 13 1.855 4.410 0.061
106 HE2 TYR 13 HE2 TYR 13 5.167 6.051 2.100
107 HH TYR 13 HH TYR 13 3.390 5.567 -0.938
108 HA HYP 14 HA PRO 14 1.040 8.913 6.151
109 1HB HYP 14 1HB PRO 14 3.300 7.214 4.842
110 2HB HYP 14 2HB PRO 14 3.571 8.811 5.437
111 1HD HYP 14 1HD PRO 14 2.066 5.338 7.133
112 2HD HYP 14 2HD PRO 14 1.299 6.643 8.080
113 HOD HYP 14 HG2 PRO 14 3.904 8.821 7.823
114 HG HYP 14 HG PRO 14 4.005 6.675 7.059
115 H GLY 15 H GLY 15 0.464 7.190 3.090
116 1HA GLY 15 2HA GLY 15 0.193 9.617 1.649
117 2HA GLY 15 1HA GLY 15 1.875 8.661 1.405
118 H CYS 16 H CYS 16 -1.230 6.983 1.819
119 HA CYS 16 HA CYS 16 -1.129 6.044 -1.165
120 1HB CYS 16 1HB CYS 16 -0.326 4.469 0.502
121 2HB CYS 16 2HB CYS 16 -1.780 4.581 1.546
122 H SER 17 H SER 17 -3.239 7.268 1.328
123 HA SER 17 HA SER 17 -4.486 4.925 1.297
124 1HB SER 17 1HB SER 17 -4.542 6.575 3.253
125 2HB SER 17 2HB SER 17 -5.874 7.425 2.453
126 HG SER 17 HG SER 17 -7.059 5.464 2.606
127 H SER 18 H SER 18 -5.401 6.815 -0.780
128 HA SER 18 HA SER 18 -8.094 5.601 -1.663
129 1HB SER 18 1HB SER 18 -6.262 7.520 -3.205
130 2HB SER 18 2HB SER 18 -7.785 6.864 -3.821
131 HG SER 18 HG SER 18 -8.823 7.740 -1.994
132 H ALA 19 H ALA 19 -4.671 5.223 -2.529
133 HA ALA 19 HA ALA 19 -4.913 3.979 -4.967
134 1HB ALA 19 3HB ALA 19 -2.907 5.076 -4.166
135 2HB ALA 19 2HB ALA 19 -2.536 3.687 -3.111
136 3HB ALA 19 1HB ALA 19 -2.553 3.481 -4.869
137 H SER 20 H SER 20 -6.609 2.447 -4.260
138 HA SER 20 HA SER 20 -6.443 -0.034 -3.051
139 1HB SER 20 2HB SER 20 -7.952 0.451 -5.657
140 2HB SER 20 1HB SER 20 -8.295 -0.655 -4.290
141 HG SER 20 HG SER 20 -9.592 1.228 -4.200
142 H CYS 21 H CYS 21 -4.626 0.307 -5.366
143 HA CYS 21 HA CYS 21 -3.542 -1.801 -6.918
144 1HB CYS 21 2HB CYS 21 -2.120 -0.040 -6.016
145 2HB CYS 21 1HB CYS 21 -2.275 -0.653 -4.353
146 H CYS 22 H CYS 22 -4.243 -2.380 -3.550
147 HA CYS 22 HA CYS 22 -3.305 -5.254 -3.641
148 1HB CYS 22 1HB CYS 22 -2.540 -4.887 -1.590
149 2HB CYS 22 2HB CYS 22 -2.701 -3.071 -1.998
150 H GLN 23 H GLN 23 -6.004 -3.824 -1.899
151 HA GLN 23 HA GLN 23 -8.135 -5.150 -1.348
152 1HB GLN 23 1HB GLN 23 -7.842 -3.158 -3.544
153 2HB GLN 23 2HB GLN 23 -9.382 -3.381 -2.399
154 1HG GLN 23 2HG GLN 23 -6.673 -2.198 -1.596
155 2HG GLN 23 1HG GLN 23 -8.046 -1.254 -2.122
156 1HE2 GLN 23 2HE2 GLN 23 -9.749 -1.626 1.077
157 2HE2 GLN 23 1HE2 GLN 23 -9.871 -1.084 -0.671
158 H ARG 24 H ARG 24 -9.965 -6.137 -2.348
159 HA ARG 24 HA ARG 24 -9.861 -7.065 -5.223
160 1HB ARG 24 1HB ARG 24 -8.768 -8.939 -3.895
161 2HB ARG 24 2HB ARG 24 -10.220 -9.031 -2.893
162 1HG ARG 24 1HG ARG 24 -11.506 -9.693 -5.046
163 2HG ARG 24 2HG ARG 24 -9.987 -9.596 -5.919
164 1HD ARG 24 1HD ARG 24 -10.243 -11.898 -5.549
165 2HD ARG 24 2HD ARG 24 -9.063 -11.457 -4.329
166 HE ARG 24 HE ARG 24 -10.756 -11.808 -2.573
167 1HH1 ARG 24 2HH2 ARG 24 -12.248 -12.490 -5.777
168 2HH1 ARG 24 1HH2 ARG 24 -13.628 -13.349 -4.926
169 1HH2 ARG 24 1HH1 ARG 24 -12.365 -12.798 -1.780
170 2HH2 ARG 24 2HH1 ARG 24 -13.685 -13.507 -2.839
171 1HN NH2 25 1HC ARG 24 -11.739 -6.018 -5.791
172 2HN NH2 25 2HC ARG 24 -13.283 -5.993 -4.799
No H/Q in entry = 172
Start of MODEL 8
1 1H HIS 1 3H HIS 1 9.159 6.153 4.762
2 2H HIS 1 2H HIS 1 7.510 6.062 4.811
3 3H HIS 1 1H HIS 1 8.417 5.207 5.896
4 HA HIS 1 HA HIS 1 9.396 3.898 4.210
5 1HB HIS 1 1HB HIS 1 6.279 4.100 4.230
6 2HB HIS 1 2HB HIS 1 6.960 2.696 3.460
7 HD1 HIS 1 HD1 HIS 1 4.914 2.770 6.039
8 HD2 HIS 1 HD2 HIS 1 9.084 1.746 5.829
9 HE1 HIS 1 HE1 HIS 1 5.549 1.192 7.954
10 HE2 HIS 1 HE2 HIS 1 8.022 0.483 7.908
11 HA HYP 2 HA PRO 2 8.924 5.432 -0.263
12 1HB HYP 2 1HB PRO 2 7.542 3.001 -1.391
13 2HB HYP 2 2HB PRO 2 9.022 3.745 -1.951
14 1HD HYP 2 1HD PRO 2 7.825 1.971 1.256
15 2HD HYP 2 2HD PRO 2 9.483 2.252 1.922
16 HOD HYP 2 HG2 PRO 2 10.716 3.754 0.147
17 HG HYP 2 HG PRO 2 9.234 1.452 -0.601
18 HA HYP 3 HA PRO 3 3.972 5.506 -1.245
19 1HB HYP 3 1HB PRO 3 4.747 3.677 -3.502
20 2HB HYP 3 2HB PRO 3 3.446 4.823 -3.339
21 1HD HYP 3 1HD PRO 3 7.258 4.777 -3.262
22 2HD HYP 3 2HD PRO 3 7.368 6.471 -2.587
23 HOD HYP 3 HG2 PRO 3 4.082 7.234 -3.990
24 HG HYP 3 HG PRO 3 5.657 5.948 -4.933
25 H CYS 4 H CYS 4 2.387 3.854 -0.731
26 HA CYS 4 HA CYS 4 2.876 1.378 0.530
27 1HB CYS 4 1HB CYS 4 0.300 1.361 -0.771
28 2HB CYS 4 2HB CYS 4 0.660 2.627 0.606
29 H CYS 5 H CYS 5 2.090 1.769 -2.822
30 HA CYS 5 HA CYS 5 1.557 -1.281 -3.282
31 1HB CYS 5 1HB CYS 5 0.657 0.953 -4.666
32 2HB CYS 5 2HB CYS 5 2.153 0.515 -5.658
33 H LEU 6 H LEU 6 4.242 -0.118 -3.175
34 HA LEU 6 HA LEU 6 5.863 -2.120 -4.744
35 1HB LEU 6 1HB LEU 6 6.508 0.423 -3.892
36 2HB LEU 6 2HB LEU 6 6.814 -0.370 -2.421
37 HG LEU 6 HG LEU 6 8.735 0.119 -3.632
38 1HD1 LEU 6 1HD2 LEU 6 9.045 -1.897 -2.437
39 2HD1 LEU 6 2HD2 LEU 6 8.917 -2.800 -3.968
40 3HD1 LEU 6 3HD2 LEU 6 10.232 -1.594 -3.737
41 1HD2 LEU 6 1HD1 LEU 6 7.842 0.314 -5.983
42 2HD2 LEU 6 3HD1 LEU 6 9.456 -0.420 -5.933
43 3HD2 LEU 6 2HD1 LEU 6 8.009 -1.450 -6.149
44 H TYR 7 H TYR 7 7.368 -3.183 -3.369
45 HA TYR 7 HA TYR 7 8.035 -5.159 -2.158
46 1HB TYR 7 1HB TYR 7 6.307 -3.913 -0.248
47 2HB TYR 7 2HB TYR 7 7.323 -5.307 0.229
48 HD1 TYR 7 HD1 TYR 7 9.931 -5.113 -0.174
49 HD2 TYR 7 HD2 TYR 7 7.342 -1.677 0.063
50 HE1 TYR 7 HE1 TYR 7 11.810 -3.712 0.489
51 HE2 TYR 7 HE2 TYR 7 9.236 -0.334 0.748
52 HH TYR 7 HH TYR 7 11.394 -0.255 1.166
53 H GLY 8 H GLY 8 5.165 -4.987 -3.048
54 1HA GLY 8 2HA GLY 8 3.565 -6.598 -3.948
55 2HA GLY 8 1HA GLY 8 4.673 -7.909 -3.359
56 H LYS 9 H LYS 9 3.459 -5.612 -0.946
57 HA LYS 9 HA LYS 9 1.327 -7.668 0.027
58 1HB LYS 9 1HB LYS 9 3.697 -8.022 1.139
59 2HB LYS 9 2HB LYS 9 3.466 -6.472 1.890
60 1HG LYS 9 1HG LYS 9 2.754 -7.829 3.592
61 2HG LYS 9 2HG LYS 9 1.203 -7.431 2.880
62 1HD LYS 9 1HD LYS 9 1.225 -9.661 1.640
63 2HD LYS 9 2HD LYS 9 2.778 -10.048 2.380
64 1HE LYS 9 2HE LYS 9 1.708 -9.970 4.679
65 2HE LYS 9 1HE LYS 9 0.146 -9.581 3.935
66 1HZ LYS 9 3HZ LYS 9 1.724 -12.057 3.411
67 2HZ LYS 9 2HZ LYS 9 0.365 -11.957 4.346
68 3HZ LYS 9 1HZ LYS 9 0.269 -11.695 2.718
69 H CYS 10 H CYS 10 -0.481 -6.491 0.916
70 HA CYS 10 HA CYS 10 -1.065 -4.164 0.246
71 1HB CYS 10 2HB CYS 10 -2.384 -6.061 2.305
72 2HB CYS 10 1HB CYS 10 -2.990 -4.986 1.075
73 H ARG 11 H ARG 11 0.749 -2.509 1.787
74 HA ARG 11 HA ARG 11 -0.387 -1.550 4.002
75 1HB ARG 11 2HB ARG 11 1.509 -0.077 3.534
76 2HB ARG 11 1HB ARG 11 1.738 -1.660 3.900
77 1HG ARG 11 1HG ARG 11 2.142 -2.247 1.436
78 2HG ARG 11 2HG ARG 11 1.931 -0.589 1.012
79 1HD ARG 11 1HD ARG 11 4.182 -1.842 0.999
80 2HD ARG 11 2HD ARG 11 4.132 -0.159 1.494
81 HE ARG 11 HE ARG 11 3.871 -1.954 3.760
82 1HH1 ARG 11 2HH1 ARG 11 6.468 -0.470 1.748
83 2HH1 ARG 11 1HH1 ARG 11 7.669 -0.659 3.123
84 1HH2 ARG 11 1HH2 ARG 11 5.407 -2.157 5.228
85 2HH2 ARG 11 2HH2 ARG 11 7.110 -1.540 4.937
86 H ARG 12 H ARG 12 -1.468 0.221 4.068
87 HA ARG 12 HA ARG 12 -1.889 2.167 2.017
88 1HB ARG 12 1HB ARG 12 -4.343 2.389 2.171
89 2HB ARG 12 2HB ARG 12 -3.859 0.680 1.982
90 1HG ARG 12 2HG ARG 12 -4.197 0.219 4.275
91 2HG ARG 12 1HG ARG 12 -4.705 1.888 4.602
92 1HD ARG 12 2HD ARG 12 -6.790 1.681 3.376
93 2HD ARG 12 1HD ARG 12 -6.274 0.222 2.512
94 HE ARG 12 HE ARG 12 -6.185 -0.927 4.822
95 1HH1 ARG 12 2HH2 ARG 12 -8.668 1.607 4.167
96 2HH1 ARG 12 1HH2 ARG 12 -9.787 0.827 5.393
97 1HH2 ARG 12 1HH1 ARG 12 -7.580 -1.681 6.189
98 2HH2 ARG 12 2HH1 ARG 12 -9.215 -0.890 6.447
99 H TYR 13 H TYR 13 -0.158 3.039 3.167
100 HA TYR 13 HA TYR 13 -0.628 4.117 5.946
101 1HB TYR 13 1HB TYR 13 2.136 4.012 5.728
102 2HB TYR 13 2HB TYR 13 1.419 2.513 5.722
103 HD1 TYR 13 HD2 TYR 13 2.004 5.160 2.932
104 HD2 TYR 13 HD1 TYR 13 3.093 1.301 4.535
105 HE1 TYR 13 HE2 TYR 13 3.807 5.002 1.356
106 HE2 TYR 13 HE1 TYR 13 4.932 1.235 2.981
107 HH TYR 13 HH TYR 13 5.729 3.870 0.855
108 HA HYP 14 HA PRO 14 1.726 8.530 6.090
109 1HB HYP 14 1HB PRO 14 3.235 6.088 5.037
110 2HB HYP 14 2HB PRO 14 4.121 7.437 5.733
111 1HD HYP 14 1HD PRO 14 1.197 4.963 7.332
112 2HD HYP 14 2HD PRO 14 0.854 6.583 8.003
113 HOD HYP 14 HG2 PRO 14 4.153 7.435 8.124
114 HG HYP 14 HG PRO 14 3.457 5.391 7.388
115 H GLY 15 H GLY 15 0.116 8.165 3.982
116 1HA GLY 15 1HA GLY 15 -0.402 9.959 2.425
117 2HA GLY 15 2HA GLY 15 1.496 10.054 2.144
118 H CYS 16 H CYS 16 -0.862 7.572 2.140
119 HA CYS 16 HA CYS 16 -0.338 6.683 -0.825
120 1HB CYS 16 1HB CYS 16 0.420 5.081 0.931
121 2HB CYS 16 2HB CYS 16 -1.122 5.175 1.843
122 H SER 17 H SER 17 -2.836 7.656 1.337
123 HA SER 17 HA SER 17 -3.821 5.182 1.297
124 1HB SER 17 2HB SER 17 -5.475 5.881 3.038
125 2HB SER 17 1HB SER 17 -3.950 6.714 3.274
126 HG SER 17 HG SER 17 -5.743 8.100 3.369
127 H SER 18 H SER 18 -4.647 6.741 -0.962
128 HA SER 18 HA SER 18 -7.404 5.644 -1.757
129 1HB SER 18 2HB SER 18 -6.568 7.782 -2.837
130 2HB SER 18 1HB SER 18 -5.210 6.878 -3.533
131 HG SER 18 HG SER 18 -6.976 7.104 -4.941
132 H ALA 19 H ALA 19 -4.121 4.500 -1.857
133 HA ALA 19 HA ALA 19 -4.069 2.913 -4.098
134 1HB ALA 19 1HB ALA 19 -2.060 3.450 -2.710
135 2HB ALA 19 2HB ALA 19 -2.504 2.151 -1.598
136 3HB ALA 19 3HB ALA 19 -2.072 1.756 -3.260
137 H SER 20 H SER 20 -6.307 1.968 -3.796
138 HA SER 20 HA SER 20 -6.907 -0.536 -2.749
139 1HB SER 20 2HB SER 20 -7.537 0.258 -5.653
140 2HB SER 20 1HB SER 20 -8.240 -0.982 -4.602
141 HG SER 20 HG SER 20 -9.442 0.975 -4.591
142 H CYS 21 H CYS 21 -4.446 -0.199 -5.098
143 HA CYS 21 HA CYS 21 -4.458 -2.356 -6.830
144 1HB CYS 21 1HB CYS 21 -2.196 -2.124 -7.082
145 2HB CYS 21 2HB CYS 21 -2.636 -0.499 -6.701
146 H CYS 22 H CYS 22 -4.524 -3.095 -3.674
147 HA CYS 22 HA CYS 22 -3.262 -5.876 -3.756
148 1HB CYS 22 1HB CYS 22 -2.812 -4.760 -1.827
149 2HB CYS 22 2HB CYS 22 -4.480 -4.133 -1.478
150 H GLN 23 H GLN 23 -6.528 -4.832 -2.821
151 HA GLN 23 HA GLN 23 -8.516 -6.444 -3.194
152 1HB GLN 23 1HB GLN 23 -8.033 -3.856 -4.630
153 2HB GLN 23 2HB GLN 23 -9.721 -4.543 -3.998
154 1HG GLN 23 1HG GLN 23 -7.435 -3.515 -2.216
155 2HG GLN 23 2HG GLN 23 -8.647 -2.469 -2.857
156 1HE2 GLN 23 1HE2 GLN 23 -11.158 -3.675 -0.483
157 2HE2 GLN 23 2HE2 GLN 23 -10.816 -2.669 -1.979
158 H ARG 24 H ARG 24 -9.884 -7.208 -4.919
159 HA ARG 24 HA ARG 24 -8.853 -7.280 -7.759
160 1HB ARG 24 2HB ARG 24 -9.532 -9.794 -6.041
161 2HB ARG 24 1HB ARG 24 -9.730 -9.759 -7.750
162 1HG ARG 24 2HG ARG 24 -7.272 -9.231 -8.079
163 2HG ARG 24 1HG ARG 24 -7.071 -9.252 -6.335
164 1HD ARG 24 1HD ARG 24 -6.279 -11.361 -6.996
165 2HD ARG 24 2HD ARG 24 -7.873 -11.741 -6.358
166 HE ARG 24 HE ARG 24 -8.229 -11.358 -9.194
167 1HH1 ARG 24 1HH2 ARG 24 -6.337 -13.695 -7.210
168 2HH1 ARG 24 2HH2 ARG 24 -6.459 -14.916 -8.574
169 1HH2 ARG 24 2HH1 ARG 24 -8.272 -12.833 -10.615
170 2HH2 ARG 24 1HH1 ARG 24 -7.470 -14.462 -10.348
171 1HN NH2 25 1HC ARG 24 -12.318 -6.591 -8.377
172 2HN NH2 25 2HC ARG 24 -10.552 -6.395 -8.831
No H/Q in entry = 172
Start of MODEL 9
1 1H HIS 1 2H HIS 1 9.209 5.474 4.133
2 2H HIS 1 3H HIS 1 7.561 5.582 4.179
3 3H HIS 1 1H HIS 1 8.401 5.183 5.545
4 HA HIS 1 HA HIS 1 9.202 3.147 4.549
5 1HB HIS 1 2HB HIS 1 6.127 3.358 4.189
6 2HB HIS 1 1HB HIS 1 6.816 1.903 4.761
7 HD1 HIS 1 HD1 HIS 1 4.664 2.184 6.367
8 HD2 HIS 1 HD2 HIS 1 8.283 4.283 7.275
9 HE1 HIS 1 HE1 HIS 1 4.709 2.855 8.861
10 HE2 HIS 1 HE2 HIS 1 6.868 4.097 9.516
11 HA HYP 2 HA PRO 2 9.187 2.574 -0.013
12 1HB HYP 2 1HB PRO 2 6.792 0.918 -0.630
13 2HB HYP 2 2HB PRO 2 8.465 0.509 -0.900
14 1HD HYP 2 1HD PRO 2 6.566 1.087 2.542
15 2HD HYP 2 2HD PRO 2 8.233 0.718 3.133
16 HOD HYP 2 HG2 PRO 2 9.811 0.292 1.233
17 HG HYP 2 HG PRO 2 7.180 -0.742 1.112
18 HA HYP 3 HA PRO 3 5.209 4.576 -2.408
19 1HB HYP 3 1HB PRO 3 5.375 1.820 -3.624
20 2HB HYP 3 2HB PRO 3 4.811 3.304 -4.368
21 1HD HYP 3 1HD PRO 3 7.959 1.791 -2.841
22 2HD HYP 3 2HD PRO 3 8.778 3.399 -2.594
23 HOD HYP 3 HG2 PRO 3 6.898 5.082 -3.680
24 HG HYP 3 HG PRO 3 7.548 2.761 -5.201
25 H CYS 4 H CYS 4 2.923 4.124 -2.207
26 HA CYS 4 HA CYS 4 1.658 2.436 -0.211
27 1HB CYS 4 2HB CYS 4 0.536 4.300 -1.613
28 2HB CYS 4 1HB CYS 4 0.274 2.985 -2.897
29 H CYS 5 H CYS 5 2.296 1.506 -3.545
30 HA CYS 5 HA CYS 5 1.533 -1.473 -2.835
31 1HB CYS 5 1HB CYS 5 0.793 0.048 -5.020
32 2HB CYS 5 2HB CYS 5 2.197 -0.921 -5.730
33 H LEU 6 H LEU 6 2.908 -3.265 -3.584
34 HA LEU 6 HA LEU 6 5.800 -2.914 -4.217
35 1HB LEU 6 2HB LEU 6 4.508 -3.508 -1.649
36 2HB LEU 6 1HB LEU 6 4.745 -4.993 -2.354
37 HG LEU 6 HG LEU 6 7.319 -4.117 -2.484
38 1HD1 LEU 6 3HD1 LEU 6 6.904 -1.803 -1.770
39 2HD1 LEU 6 1HD1 LEU 6 6.306 -2.393 -0.207
40 3HD1 LEU 6 2HD1 LEU 6 8.016 -2.641 -0.663
41 1HD2 LEU 6 1HD2 LEU 6 6.717 -6.119 -1.446
42 2HD2 LEU 6 2HD2 LEU 6 7.874 -5.218 -0.450
43 3HD2 LEU 6 3HD2 LEU 6 6.119 -5.250 -0.009
44 H TYR 7 H TYR 7 6.460 -4.982 -5.059
45 HA TYR 7 HA TYR 7 4.977 -6.413 -6.874
46 1HB TYR 7 1HB TYR 7 7.101 -8.027 -5.711
47 2HB TYR 7 2HB TYR 7 6.661 -7.875 -7.367
48 HD1 TYR 7 HD1 TYR 7 7.491 -5.848 -8.732
49 HD2 TYR 7 HD2 TYR 7 8.817 -6.527 -4.686
50 HE1 TYR 7 HE1 TYR 7 9.280 -4.228 -9.008
51 HE2 TYR 7 HE2 TYR 7 10.578 -4.911 -5.005
52 HH TYR 7 HH TYR 7 11.001 -3.202 -8.097
53 H GLY 8 H GLY 8 4.959 -6.925 -3.823
54 1HA GLY 8 1HA GLY 8 3.531 -9.586 -3.757
55 2HA GLY 8 2HA GLY 8 5.032 -9.185 -2.824
56 H LYS 9 H LYS 9 3.764 -6.631 -1.525
57 HA LYS 9 HA LYS 9 1.607 -7.998 0.221
58 1HB LYS 9 2HB LYS 9 4.046 -8.658 1.046
59 2HB LYS 9 1HB LYS 9 4.221 -6.994 1.506
60 1HG LYS 9 1HG LYS 9 3.546 -7.849 3.515
61 2HG LYS 9 2HG LYS 9 1.990 -7.305 2.929
62 1HD LYS 9 2HD LYS 9 1.460 -9.676 2.165
63 2HD LYS 9 1HD LYS 9 3.026 -10.215 2.771
64 1HE LYS 9 2HE LYS 9 2.354 -9.541 5.123
65 2HE LYS 9 1HE LYS 9 0.779 -8.999 4.514
66 1HZ LYS 9 2HZ LYS 9 1.833 -11.781 4.299
67 2HZ LYS 9 1HZ LYS 9 0.671 -11.266 5.355
68 3HZ LYS 9 3HZ LYS 9 0.366 -11.276 3.732
69 H CYS 10 H CYS 10 0.220 -6.296 1.045
70 HA CYS 10 HA CYS 10 0.089 -3.971 0.140
71 1HB CYS 10 2HB CYS 10 -1.276 -5.281 2.605
72 2HB CYS 10 1HB CYS 10 -1.825 -4.222 1.344
73 H ARG 11 H ARG 11 1.485 -1.753 1.399
74 HA ARG 11 HA ARG 11 0.461 -1.243 3.822
75 1HB ARG 11 2HB ARG 11 1.805 0.694 3.385
76 2HB ARG 11 1HB ARG 11 2.551 -0.722 3.554
77 1HG ARG 11 2HG ARG 11 2.146 0.547 0.806
78 2HG ARG 11 1HG ARG 11 3.458 1.038 1.815
79 1HD ARG 11 2HD ARG 11 3.098 -1.872 0.782
80 2HD ARG 11 1HD ARG 11 4.184 -0.663 0.060
81 HE ARG 11 HE ARG 11 4.640 -0.514 2.774
82 1HH1 ARG 11 2HH1 ARG 11 4.584 -3.567 0.903
83 2HH1 ARG 11 1HH1 ARG 11 5.430 -4.436 2.280
84 1HH2 ARG 11 1HH2 ARG 11 5.842 -1.589 4.155
85 2HH2 ARG 11 2HH2 ARG 11 6.086 -3.399 3.977
86 H ARG 12 H ARG 12 -1.129 0.077 4.039
87 HA ARG 12 HA ARG 12 -2.205 1.923 2.140
88 1HB ARG 12 1HB ARG 12 -4.580 1.679 2.763
89 2HB ARG 12 2HB ARG 12 -3.846 0.109 2.390
90 1HG ARG 12 2HG ARG 12 -3.649 -0.317 4.857
91 2HG ARG 12 1HG ARG 12 -4.453 1.236 5.119
92 1HD ARG 12 2HD ARG 12 -6.218 -0.340 5.405
93 2HD ARG 12 1HD ARG 12 -6.507 0.285 3.786
94 HE ARG 12 HE ARG 12 -5.495 -2.483 4.510
95 1HH1 ARG 12 1HH2 ARG 12 -6.370 -0.331 1.758
96 2HH1 ARG 12 2HH2 ARG 12 -6.394 -1.795 0.653
97 1HH2 ARG 12 2HH1 ARG 12 -5.562 -4.006 3.146
98 2HH2 ARG 12 1HH1 ARG 12 -5.972 -3.712 1.382
99 H TYR 13 H TYR 13 -0.590 3.271 2.889
100 HA TYR 13 HA TYR 13 -0.546 4.031 5.844
101 1HB TYR 13 1HB TYR 13 2.071 4.211 5.215
102 2HB TYR 13 2HB TYR 13 1.531 2.654 5.018
103 HD1 TYR 13 HD1 TYR 13 0.582 4.787 2.140
104 HD2 TYR 13 HD2 TYR 13 3.952 2.802 3.902
105 HE1 TYR 13 HE1 TYR 13 1.940 5.339 0.215
106 HE2 TYR 13 HE2 TYR 13 5.284 3.414 2.012
107 HH TYR 13 HH TYR 13 5.363 4.871 0.159
108 HA HYP 14 HA PRO 14 0.983 8.716 5.840
109 1HB HYP 14 1HB PRO 14 2.837 6.672 4.516
110 2HB HYP 14 2HB PRO 14 3.490 8.152 5.217
111 1HD HYP 14 1HD PRO 14 1.307 5.043 6.906
112 2HD HYP 14 2HD PRO 14 0.746 6.527 7.736
113 HOD HYP 14 HG2 PRO 14 2.221 8.359 7.623
114 HG HYP 14 HG PRO 14 3.442 5.933 6.778
115 H GLY 15 H GLY 15 -0.712 8.079 3.804
116 1HA GLY 15 1HA GLY 15 -1.714 9.794 2.412
117 2HA GLY 15 2HA GLY 15 0.090 10.348 2.054
118 H CYS 16 H CYS 16 -1.587 7.371 1.948
119 HA CYS 16 HA CYS 16 -1.236 6.872 -1.132
120 1HB CYS 16 1HB CYS 16 -0.464 5.152 0.331
121 2HB CYS 16 2HB CYS 16 -1.901 5.151 1.438
122 H SER 17 H SER 17 -3.583 7.753 1.145
123 HA SER 17 HA SER 17 -4.656 5.315 0.999
124 1HB SER 17 1HB SER 17 -4.649 6.757 3.072
125 2HB SER 17 2HB SER 17 -6.008 7.695 2.426
126 HG SER 17 HG SER 17 -5.966 4.913 3.010
127 H SER 18 H SER 18 -5.560 7.140 -1.056
128 HA SER 18 HA SER 18 -8.201 5.949 -2.048
129 1HB SER 18 2HB SER 18 -7.750 7.005 -4.186
130 2HB SER 18 1HB SER 18 -7.356 8.192 -2.934
131 HG SER 18 HG SER 18 -5.506 6.520 -4.240
132 H ALA 19 H ALA 19 -4.846 5.628 -2.820
133 HA ALA 19 HA ALA 19 -4.984 3.579 -4.703
134 1HB ALA 19 2HB ALA 19 -3.006 4.963 -4.569
135 2HB ALA 19 1HB ALA 19 -2.400 3.986 -3.198
136 3HB ALA 19 3HB ALA 19 -2.653 3.221 -4.758
137 H SER 20 H SER 20 -6.383 2.195 -3.382
138 HA SER 20 HA SER 20 -5.803 0.027 -1.707
139 1HB SER 20 1HB SER 20 -7.669 -0.918 -2.425
140 2HB SER 20 2HB SER 20 -7.854 0.094 -3.842
141 HG SER 20 HG SER 20 -6.490 -2.333 -3.686
142 H CYS 21 H CYS 21 -4.778 -0.053 -4.887
143 HA CYS 21 HA CYS 21 -4.001 -2.275 -6.201
144 1HB CYS 21 1HB CYS 21 -2.736 -0.378 -6.649
145 2HB CYS 21 2HB CYS 21 -1.983 -0.300 -5.052
146 H CYS 22 H CYS 22 -4.604 -3.020 -3.428
147 HA CYS 22 HA CYS 22 -2.910 -5.576 -3.260
148 1HB CYS 22 1HB CYS 22 -2.240 -4.366 -1.515
149 2HB CYS 22 2HB CYS 22 -3.821 -3.482 -1.190
150 H GLN 23 H GLN 23 -5.904 -4.965 -1.604
151 HA GLN 23 HA GLN 23 -8.000 -6.422 -1.800
152 1HB GLN 23 1HB GLN 23 -7.627 -3.722 -3.044
153 2HB GLN 23 2HB GLN 23 -9.216 -4.407 -2.192
154 1HG GLN 23 1HG GLN 23 -6.606 -3.585 -0.821
155 2HG GLN 23 2HG GLN 23 -7.966 -2.529 -1.039
156 1HE2 GLN 23 2HE2 GLN 23 -9.867 -4.080 1.654
157 2HE2 GLN 23 1HE2 GLN 23 -9.880 -2.909 0.241
158 H ARG 24 H ARG 24 -9.678 -6.961 -3.291
159 HA ARG 24 HA ARG 24 -9.256 -6.715 -6.270
160 1HB ARG 24 1HB ARG 24 -8.205 -8.947 -5.650
161 2HB ARG 24 2HB ARG 24 -9.744 -9.426 -4.920
162 1HG ARG 24 2HG ARG 24 -10.791 -9.222 -7.273
163 2HG ARG 24 1HG ARG 24 -9.206 -8.782 -7.910
164 1HD ARG 24 2HD ARG 24 -8.295 -11.041 -7.190
165 2HD ARG 24 1HD ARG 24 -9.892 -11.477 -6.555
166 HE ARG 24 HE ARG 24 -10.413 -10.719 -9.242
167 1HH1 ARG 24 2HH2 ARG 24 -8.274 -13.253 -7.834
168 2HH1 ARG 24 1HH2 ARG 24 -8.473 -14.239 -9.368
169 1HH2 ARG 24 1HH1 ARG 24 -10.528 -11.942 -10.881
170 2HH2 ARG 24 2HH1 ARG 24 -9.649 -13.551 -10.955
171 1HN NH2 25 1HC ARG 24 -11.117 -5.538 -6.577
172 2HN NH2 25 2HC ARG 24 -12.746 -5.910 -5.819
No H/Q in entry = 172
Start of MODEL 10
1 1H HIS 1 3H HIS 1 9.329 6.431 3.987
2 2H HIS 1 1H HIS 1 7.686 6.408 4.151
3 3H HIS 1 2H HIS 1 8.650 6.109 5.459
4 HA HIS 1 HA HIS 1 9.543 4.127 4.445
5 1HB HIS 1 2HB HIS 1 6.452 4.039 4.269
6 2HB HIS 1 1HB HIS 1 7.298 2.687 4.875
7 HD1 HIS 1 HD1 HIS 1 5.122 2.963 6.479
8 HD2 HIS 1 HD2 HIS 1 8.688 5.200 7.243
9 HE1 HIS 1 HE1 HIS 1 5.201 3.706 8.962
10 HE2 HIS 1 HE2 HIS 1 7.334 5.038 9.525
11 HA HYP 2 HA PRO 2 9.168 3.502 -0.110
12 1HB HYP 2 1HB PRO 2 7.022 1.501 -0.506
13 2HB HYP 2 2HB PRO 2 8.721 1.318 -0.864
14 1HD HYP 2 1HD PRO 2 6.992 1.753 2.681
15 2HD HYP 2 2HD PRO 2 8.726 1.587 3.161
16 HOD HYP 2 HG2 PRO 2 10.209 1.306 1.159
17 HG HYP 2 HG PRO 2 7.720 -0.034 1.244
18 HA HYP 3 HA PRO 3 4.812 4.835 -2.256
19 1HB HYP 3 1HB PRO 3 5.384 2.124 -3.447
20 2HB HYP 3 2HB PRO 3 4.574 3.497 -4.180
21 1HD HYP 3 1HD PRO 3 7.964 2.539 -2.756
22 2HD HYP 3 2HD PRO 3 8.512 4.263 -2.558
23 HOD HYP 3 HG2 PRO 3 7.609 5.518 -4.580
24 HG HYP 3 HG PRO 3 7.325 3.383 -5.115
25 H CYS 4 H CYS 4 2.594 3.914 -2.049
26 HA CYS 4 HA CYS 4 1.722 1.927 -0.146
27 1HB CYS 4 2HB CYS 4 0.337 3.672 -1.447
28 2HB CYS 4 1HB CYS 4 0.243 2.383 -2.789
29 H CYS 5 H CYS 5 2.348 1.295 -3.513
30 HA CYS 5 HA CYS 5 1.535 -1.755 -3.165
31 1HB CYS 5 1HB CYS 5 0.645 0.238 -4.968
32 2HB CYS 5 2HB CYS 5 1.978 -0.635 -5.923
33 H LEU 6 H LEU 6 4.193 -0.469 -3.472
34 HA LEU 6 HA LEU 6 5.682 -2.433 -5.166
35 1HB LEU 6 2HB LEU 6 6.047 -0.013 -5.092
36 2HB LEU 6 1HB LEU 6 6.747 -0.158 -3.484
37 HG LEU 6 HG LEU 6 8.025 -1.234 -5.798
38 1HD1 LEU 6 3HD1 LEU 6 7.743 1.186 -6.198
39 2HD1 LEU 6 2HD1 LEU 6 8.531 1.532 -4.646
40 3HD1 LEU 6 1HD1 LEU 6 9.463 0.811 -5.993
41 1HD2 LEU 6 3HD2 LEU 6 8.989 -2.166 -3.681
42 2HD2 LEU 6 2HD2 LEU 6 10.198 -1.186 -4.518
43 3HD2 LEU 6 1HD2 LEU 6 9.308 -0.522 -3.113
44 H TYR 7 H TYR 7 7.185 -3.830 -4.500
45 HA TYR 7 HA TYR 7 8.180 -5.681 -3.388
46 1HB TYR 7 1HB TYR 7 7.819 -4.039 -1.111
47 2HB TYR 7 2HB TYR 7 8.651 -5.624 -0.946
48 HD1 TYR 7 HD1 TYR 7 10.548 -5.769 -3.201
49 HD2 TYR 7 HD2 TYR 7 9.586 -2.381 -0.723
50 HE1 TYR 7 HE1 TYR 7 12.746 -4.805 -3.618
51 HE2 TYR 7 HE2 TYR 7 11.773 -1.465 -1.162
52 HH TYR 7 HH TYR 7 14.125 -3.127 -3.234
53 H GLY 8 H GLY 8 5.303 -4.973 -2.920
54 1HA GLY 8 1HA GLY 8 3.168 -6.252 -2.952
55 2HA GLY 8 2HA GLY 8 4.445 -7.465 -3.314
56 H LYS 9 H LYS 9 4.270 -5.879 -0.419
57 HA LYS 9 HA LYS 9 2.021 -7.673 0.850
58 1HB LYS 9 1HB LYS 9 4.232 -8.524 1.754
59 2HB LYS 9 2HB LYS 9 4.495 -6.966 2.528
60 1HG LYS 9 2HG LYS 9 2.312 -7.295 3.824
61 2HG LYS 9 1HG LYS 9 2.084 -8.825 3.016
62 1HD LYS 9 1HD LYS 9 2.923 -9.542 5.066
63 2HD LYS 9 2HD LYS 9 4.353 -9.617 4.075
64 1HE LYS 9 1HE LYS 9 5.130 -8.707 6.106
65 2HE LYS 9 2HE LYS 9 5.016 -7.282 5.074
66 1HZ LYS 9 1HZ LYS 9 2.992 -8.115 7.110
67 2HZ LYS 9 2HZ LYS 9 4.078 -6.881 7.273
68 3HZ LYS 9 3HZ LYS 9 2.867 -6.773 6.155
69 H CYS 10 H CYS 10 0.523 -5.981 0.995
70 HA CYS 10 HA CYS 10 1.175 -3.445 0.277
71 1HB CYS 10 2HB CYS 10 -0.738 -4.496 -0.424
72 2HB CYS 10 1HB CYS 10 -1.513 -4.495 1.149
73 H ARG 11 H ARG 11 2.075 -1.515 2.064
74 HA ARG 11 HA ARG 11 0.901 -1.159 4.401
75 1HB ARG 11 2HB ARG 11 2.107 0.871 4.187
76 2HB ARG 11 1HB ARG 11 2.958 -0.489 4.163
77 1HG ARG 11 2HG ARG 11 2.386 0.969 1.549
78 2HG ARG 11 1HG ARG 11 3.620 1.599 2.617
79 1HD ARG 11 2HD ARG 11 3.658 -1.266 1.395
80 2HD ARG 11 1HD ARG 11 4.553 0.106 0.726
81 HE ARG 11 HE ARG 11 5.035 0.017 3.512
82 1HH1 ARG 11 1HH2 ARG 11 5.786 -2.329 0.877
83 2HH1 ARG 11 2HH2 ARG 11 6.966 -3.213 1.969
84 1HH2 ARG 11 2HH1 ARG 11 6.540 -1.045 4.602
85 2HH2 ARG 11 1HH1 ARG 11 7.358 -2.538 3.915
86 H ARG 12 H ARG 12 -0.803 -0.075 4.719
87 HA ARG 12 HA ARG 12 -2.180 1.793 3.025
88 1HB ARG 12 1HB ARG 12 -4.396 1.464 4.072
89 2HB ARG 12 2HB ARG 12 -3.688 -0.041 3.454
90 1HG ARG 12 1HG ARG 12 -3.062 -0.682 5.730
91 2HG ARG 12 2HG ARG 12 -3.770 0.809 6.368
92 1HD ARG 12 1HD ARG 12 -5.448 -1.298 4.834
93 2HD ARG 12 2HD ARG 12 -5.161 -1.411 6.563
94 HE ARG 12 HE ARG 12 -6.746 0.810 5.205
95 1HH1 ARG 12 2HH1 ARG 12 -5.920 -0.754 8.341
96 2HH1 ARG 12 1HH1 ARG 12 -7.225 0.244 9.157
97 1HH2 ARG 12 2HH2 ARG 12 -8.173 1.834 6.264
98 2HH2 ARG 12 1HH2 ARG 12 -8.398 1.593 8.069
99 H TYR 13 H TYR 13 -0.510 3.176 3.566
100 HA TYR 13 HA TYR 13 -0.171 4.037 6.463
101 1HB TYR 13 1HB TYR 13 2.327 4.187 5.683
102 2HB TYR 13 2HB TYR 13 1.818 2.654 5.465
103 HD1 TYR 13 HD2 TYR 13 0.620 3.400 2.338
104 HD2 TYR 13 HD1 TYR 13 4.269 4.152 4.475
105 HE1 TYR 13 HE2 TYR 13 1.688 4.242 0.327
106 HE2 TYR 13 HE1 TYR 13 5.304 4.833 2.457
107 HH TYR 13 HH TYR 13 4.877 5.645 0.335
108 HA HYP 14 HA PRO 14 1.090 8.726 6.125
109 1HB HYP 14 1HB PRO 14 3.208 6.773 4.932
110 2HB HYP 14 2HB PRO 14 3.614 8.374 5.477
111 1HD HYP 14 1HD PRO 14 1.764 5.139 7.323
112 2HD HYP 14 2HD PRO 14 1.110 6.573 8.156
113 HOD HYP 14 HG2 PRO 14 2.340 8.588 7.892
114 HG HYP 14 HG PRO 14 3.826 6.269 7.183
115 H GLY 15 H GLY 15 0.396 6.924 3.129
116 1HA GLY 15 2HA GLY 15 0.314 9.300 1.601
117 2HA GLY 15 1HA GLY 15 1.934 8.232 1.407
118 H CYS 16 H CYS 16 -1.288 6.772 1.824
119 HA CYS 16 HA CYS 16 -1.176 5.708 -1.116
120 1HB CYS 16 1HB CYS 16 -0.473 4.198 0.656
121 2HB CYS 16 2HB CYS 16 -1.972 4.391 1.627
122 H SER 17 H SER 17 -3.274 7.141 1.301
123 HA SER 17 HA SER 17 -4.662 4.876 1.319
124 1HB SER 17 1HB SER 17 -4.694 6.615 3.201
125 2HB SER 17 2HB SER 17 -5.949 7.496 2.314
126 HG SER 17 HG SER 17 -6.746 6.126 3.935
127 H SER 18 H SER 18 -5.419 6.792 -0.824
128 HA SER 18 HA SER 18 -8.179 5.760 -1.742
129 1HB SER 18 1HB SER 18 -6.213 7.567 -3.257
130 2HB SER 18 2HB SER 18 -7.782 7.036 -3.879
131 HG SER 18 HG SER 18 -8.751 7.966 -2.040
132 H ALA 19 H ALA 19 -4.796 5.161 -2.543
133 HA ALA 19 HA ALA 19 -4.978 3.986 -4.999
134 1HB ALA 19 1HB ALA 19 -2.914 4.865 -4.023
135 2HB ALA 19 3HB ALA 19 -2.772 3.430 -2.976
136 3HB ALA 19 2HB ALA 19 -2.665 3.252 -4.732
137 H SER 20 H SER 20 -6.849 2.566 -4.525
138 HA SER 20 HA SER 20 -6.961 0.047 -3.409
139 1HB SER 20 2HB SER 20 -8.102 0.669 -6.192
140 2HB SER 20 1HB SER 20 -8.578 -0.542 -4.973
141 HG SER 20 HG SER 20 -9.083 1.130 -3.536
142 H CYS 21 H CYS 21 -4.909 0.503 -5.862
143 HA CYS 21 HA CYS 21 -4.056 -1.819 -7.239
144 1HB CYS 21 2HB CYS 21 -2.616 0.203 -6.926
145 2HB CYS 21 1HB CYS 21 -2.259 -0.297 -5.255
146 H CYS 22 H CYS 22 -4.617 -1.987 -3.799
147 HA CYS 22 HA CYS 22 -2.986 -4.482 -3.321
148 1HB CYS 22 2HB CYS 22 -4.320 -2.366 -1.489
149 2HB CYS 22 1HB CYS 22 -3.537 -3.980 -0.965
150 H GLN 23 H GLN 23 -6.430 -3.651 -2.477
151 HA GLN 23 HA GLN 23 -8.060 -5.655 -2.477
152 1HB GLN 23 1HB GLN 23 -8.072 -3.323 -4.389
153 2HB GLN 23 2HB GLN 23 -9.588 -4.159 -3.509
154 1HG GLN 23 2HG GLN 23 -7.989 -2.989 -1.475
155 2HG GLN 23 1HG GLN 23 -7.732 -1.881 -2.759
156 1HE2 GLN 23 1HE2 GLN 23 -11.124 -0.531 -2.526
157 2HE2 GLN 23 2HE2 GLN 23 -9.606 -0.658 -3.550
158 H ARG 24 H ARG 24 -9.278 -6.915 -4.008
159 HA ARG 24 HA ARG 24 -8.250 -7.265 -6.835
160 1HB ARG 24 1HB ARG 24 -6.949 -8.958 -5.460
161 2HB ARG 24 2HB ARG 24 -8.476 -9.608 -4.890
162 1HG ARG 24 2HG ARG 24 -7.777 -11.158 -6.513
163 2HG ARG 24 1HG ARG 24 -9.001 -10.229 -7.346
164 1HD ARG 24 2HD ARG 24 -7.317 -10.529 -8.973
165 2HD ARG 24 1HD ARG 24 -7.065 -8.869 -8.445
166 HE ARG 24 HE ARG 24 -4.979 -9.535 -7.333
167 1HH1 ARG 24 1HH2 ARG 24 -6.458 -12.452 -8.838
168 2HH1 ARG 24 2HH2 ARG 24 -4.860 -13.333 -8.646
169 1HH2 ARG 24 2HH1 ARG 24 -3.271 -10.658 -7.191
170 2HH2 ARG 24 1HH1 ARG 24 -3.200 -12.393 -7.786
171 1HN NH2 25 1HC ARG 24 -10.843 -8.849 -4.719
172 2HN NH2 25 2HC ARG 24 -12.154 -8.339 -5.896
No H/Q in entry = 172
Start of MODEL 11
1 1H HIS 1 2H HIS 1 8.728 7.176 3.807
2 2H HIS 1 1H HIS 1 7.100 6.933 3.946
3 3H HIS 1 3H HIS 1 8.050 6.959 5.298
4 HA HIS 1 HA HIS 1 9.253 5.001 4.583
5 1HB HIS 1 2HB HIS 1 6.195 4.515 4.419
6 2HB HIS 1 1HB HIS 1 7.202 3.337 5.140
7 HD1 HIS 1 HD1 HIS 1 5.158 3.388 6.895
8 HD2 HIS 1 HD2 HIS 1 8.231 6.361 7.141
9 HE1 HIS 1 HE1 HIS 1 5.208 4.431 9.253
10 HE2 HIS 1 HE2 HIS 1 7.045 6.217 9.514
11 HA HYP 2 HA PRO 2 9.331 3.645 0.245
12 1HB HYP 2 1HB PRO 2 7.277 1.500 -0.055
13 2HB HYP 2 2HB PRO 2 8.998 1.379 -0.288
14 1HD HYP 2 1HD PRO 2 7.034 2.147 3.091
15 2HD HYP 2 2HD PRO 2 8.751 2.222 3.640
16 HOD HYP 2 HG2 PRO 2 10.036 0.595 2.831
17 HG HYP 2 HG PRO 2 7.970 0.261 1.937
18 HA HYP 3 HA PRO 3 5.154 4.512 -2.407
19 1HB HYP 3 1HB PRO 3 5.738 1.670 -3.213
20 2HB HYP 3 2HB PRO 3 5.004 2.963 -4.138
21 1HD HYP 3 1HD PRO 3 8.289 2.137 -2.422
22 2HD HYP 3 2HD PRO 3 8.867 3.868 -2.431
23 HOD HYP 3 HG2 PRO 3 6.793 5.070 -3.754
24 HG HYP 3 HG PRO 3 7.801 2.662 -4.903
25 H CYS 4 H CYS 4 2.994 3.789 -2.107
26 HA CYS 4 HA CYS 4 1.900 2.055 -0.053
27 1HB CYS 4 2HB CYS 4 0.634 3.752 -1.494
28 2HB CYS 4 1HB CYS 4 0.583 2.430 -2.799
29 H CYS 5 H CYS 5 2.558 1.107 -3.344
30 HA CYS 5 HA CYS 5 1.266 -1.748 -2.883
31 1HB CYS 5 1HB CYS 5 0.715 0.286 -4.745
32 2HB CYS 5 2HB CYS 5 1.965 -0.742 -5.651
33 H LEU 6 H LEU 6 4.115 -0.985 -3.158
34 HA LEU 6 HA LEU 6 5.283 -3.288 -4.693
35 1HB LEU 6 1HB LEU 6 6.075 -0.695 -4.490
36 2HB LEU 6 2HB LEU 6 6.781 -1.221 -3.024
37 HG LEU 6 HG LEU 6 8.260 -0.943 -4.810
38 1HD1 LEU 6 1HD2 LEU 6 9.008 -2.624 -3.318
39 2HD1 LEU 6 2HD2 LEU 6 8.591 -3.852 -4.545
40 3HD1 LEU 6 3HD2 LEU 6 9.806 -2.585 -4.910
41 1HD2 LEU 6 3HD1 LEU 6 6.787 -1.302 -6.818
42 2HD2 LEU 6 1HD1 LEU 6 8.417 -1.967 -7.036
43 3HD2 LEU 6 2HD1 LEU 6 7.052 -3.054 -6.649
44 H TYR 7 H TYR 7 7.171 -4.150 -3.656
45 HA TYR 7 HA TYR 7 8.229 -5.924 -2.406
46 1HB TYR 7 1HB TYR 7 6.879 -4.541 -0.303
47 2HB TYR 7 2HB TYR 7 8.075 -5.818 0.081
48 HD1 TYR 7 HD1 TYR 7 10.515 -5.560 -0.843
49 HD2 TYR 7 HD2 TYR 7 7.791 -2.230 -0.599
50 HE1 TYR 7 HE1 TYR 7 12.384 -4.001 -0.858
51 HE2 TYR 7 HE2 TYR 7 9.685 -0.721 -0.624
52 HH TYR 7 HH TYR 7 13.022 -1.893 -0.817
53 H GLY 8 H GLY 8 5.261 -5.992 -2.719
54 1HA GLY 8 2HA GLY 8 3.752 -7.816 -3.227
55 2HA GLY 8 1HA GLY 8 4.943 -8.971 -2.482
56 H LYS 9 H LYS 9 4.260 -6.634 -0.247
57 HA LYS 9 HA LYS 9 1.556 -7.864 0.759
58 1HB LYS 9 2HB LYS 9 3.492 -8.993 1.976
59 2HB LYS 9 1HB LYS 9 3.924 -7.439 2.681
60 1HG LYS 9 2HG LYS 9 1.607 -7.319 3.735
61 2HG LYS 9 1HG LYS 9 1.198 -8.867 3.015
62 1HD LYS 9 2HD LYS 9 3.052 -9.978 4.329
63 2HD LYS 9 1HD LYS 9 3.498 -8.443 5.057
64 1HE LYS 9 2HE LYS 9 0.691 -9.717 5.423
65 2HE LYS 9 1HE LYS 9 2.071 -10.092 6.442
66 1HZ LYS 9 3HZ LYS 9 2.220 -7.758 7.091
67 2HZ LYS 9 2HZ LYS 9 0.929 -7.364 6.139
68 3HZ LYS 9 1HZ LYS 9 0.724 -8.369 7.434
69 H CYS 10 H CYS 10 0.326 -5.944 0.730
70 HA CYS 10 HA CYS 10 1.347 -3.519 0.104
71 1HB CYS 10 2HB CYS 10 -0.710 -4.273 -0.651
72 2HB CYS 10 1HB CYS 10 -1.481 -4.185 0.930
73 H ARG 11 H ARG 11 2.369 -1.664 1.915
74 HA ARG 11 HA ARG 11 1.229 -1.155 4.208
75 1HB ARG 11 2HB ARG 11 2.444 0.887 3.830
76 2HB ARG 11 1HB ARG 11 3.252 -0.483 3.967
77 1HG ARG 11 1HG ARG 11 2.796 0.615 1.168
78 2HG ARG 11 2HG ARG 11 4.027 1.354 2.160
79 1HD ARG 11 1HD ARG 11 4.009 -1.621 1.330
80 2HD ARG 11 2HD ARG 11 4.959 -0.339 0.539
81 HE ARG 11 HE ARG 11 5.358 -0.144 3.331
82 1HH1 ARG 11 1HH1 ARG 11 6.126 -2.765 0.971
83 2HH1 ARG 11 2HH1 ARG 11 7.307 -3.523 2.154
84 1HH2 ARG 11 2HH2 ARG 11 6.867 -1.088 4.538
85 2HH2 ARG 11 1HH2 ARG 11 7.691 -2.643 4.017
86 H ARG 12 H ARG 12 -0.453 -0.048 4.520
87 HA ARG 12 HA ARG 12 -1.838 1.786 2.804
88 1HB ARG 12 1HB ARG 12 -4.098 1.346 3.696
89 2HB ARG 12 2HB ARG 12 -3.295 -0.127 3.116
90 1HG ARG 12 2HG ARG 12 -2.793 -0.761 5.426
91 2HG ARG 12 1HG ARG 12 -3.599 0.696 6.022
92 1HD ARG 12 1HD ARG 12 -5.086 -1.473 4.376
93 2HD ARG 12 2HD ARG 12 -4.933 -1.552 6.129
94 HE ARG 12 HE ARG 12 -6.065 1.050 5.353
95 1HH1 ARG 12 2HH1 ARG 12 -7.103 -2.366 5.832
96 2HH1 ARG 12 1HH1 ARG 12 -8.815 -1.778 6.133
97 1HH2 ARG 12 2HH2 ARG 12 -8.023 1.536 5.711
98 2HH2 ARG 12 1HH2 ARG 12 -9.290 0.258 6.068
99 H TYR 13 H TYR 13 -0.244 3.194 3.466
100 HA TYR 13 HA TYR 13 0.032 3.883 6.408
101 1HB TYR 13 1HB TYR 13 2.507 4.440 5.445
102 2HB TYR 13 2HB TYR 13 2.155 2.822 5.307
103 HD1 TYR 13 HD2 TYR 13 0.619 4.784 2.527
104 HD2 TYR 13 HD1 TYR 13 4.371 3.255 3.987
105 HE1 TYR 13 HE2 TYR 13 1.704 5.326 0.435
106 HE2 TYR 13 HE1 TYR 13 5.403 3.834 1.945
107 HH TYR 13 HH TYR 13 5.116 5.067 -0.057
108 HA HYP 14 HA PRO 14 1.170 8.694 6.273
109 1HB HYP 14 1HB PRO 14 3.183 6.748 4.888
110 2HB HYP 14 2HB PRO 14 3.637 8.338 5.396
111 1HD HYP 14 1HD PRO 14 1.945 5.091 7.290
112 2HD HYP 14 2HD PRO 14 1.313 6.470 8.237
113 HOD HYP 14 HG2 PRO 14 3.316 7.530 8.859
114 HG HYP 14 HG PRO 14 3.958 6.240 7.088
115 H GLY 15 H GLY 15 0.309 6.990 3.231
116 1HA GLY 15 2HA GLY 15 0.110 9.419 1.801
117 2HA GLY 15 1HA GLY 15 1.785 8.449 1.561
118 H CYS 16 H CYS 16 -1.321 6.772 1.869
119 HA CYS 16 HA CYS 16 -1.117 5.883 -1.124
120 1HB CYS 16 1HB CYS 16 -0.308 4.310 0.544
121 2HB CYS 16 2HB CYS 16 -1.797 4.357 1.548
122 H SER 17 H SER 17 -3.342 6.994 1.389
123 HA SER 17 HA SER 17 -4.523 4.627 1.213
124 1HB SER 17 1HB SER 17 -5.664 7.159 2.550
125 2HB SER 17 2HB SER 17 -6.217 5.528 2.977
126 HG SER 17 HG SER 17 -4.560 6.258 4.310
127 H SER 18 H SER 18 -5.381 6.561 -0.816
128 HA SER 18 HA SER 18 -8.125 5.503 -1.720
129 1HB SER 18 1HB SER 18 -6.116 7.245 -3.256
130 2HB SER 18 2HB SER 18 -7.702 6.753 -3.869
131 HG SER 18 HG SER 18 -8.645 7.757 -2.055
132 H ALA 19 H ALA 19 -4.713 4.816 -2.396
133 HA ALA 19 HA ALA 19 -4.837 3.820 -4.939
134 1HB ALA 19 3HB ALA 19 -2.732 4.410 -3.664
135 2HB ALA 19 1HB ALA 19 -2.749 2.745 -3.011
136 3HB ALA 19 2HB ALA 19 -2.612 3.004 -4.744
137 H SER 20 H SER 20 -6.782 2.508 -4.543
138 HA SER 20 HA SER 20 -6.928 -0.219 -3.905
139 1HB SER 20 1HB SER 20 -8.801 0.716 -4.525
140 2HB SER 20 2HB SER 20 -8.374 1.084 -6.276
141 HG SER 20 HG SER 20 -8.903 -1.417 -5.037
142 H CYS 21 H CYS 21 -5.174 0.544 -6.341
143 HA CYS 21 HA CYS 21 -3.807 -1.784 -7.342
144 1HB CYS 21 2HB CYS 21 -2.681 0.414 -7.009
145 2HB CYS 21 1HB CYS 21 -2.420 -0.007 -5.295
146 H CYS 22 H CYS 22 -4.624 -1.356 -3.795
147 HA CYS 22 HA CYS 22 -3.357 -3.995 -3.038
148 1HB CYS 22 2HB CYS 22 -4.161 -1.461 -1.476
149 2HB CYS 22 1HB CYS 22 -3.639 -3.121 -0.780
150 H GLN 23 H GLN 23 -6.542 -2.487 -2.108
151 HA GLN 23 HA GLN 23 -8.480 -4.145 -1.745
152 1HB GLN 23 1HB GLN 23 -8.230 -2.034 -3.874
153 2HB GLN 23 2HB GLN 23 -9.816 -2.491 -2.874
154 1HG GLN 23 2HG GLN 23 -7.300 -1.088 -1.747
155 2HG GLN 23 1HG GLN 23 -8.610 -0.240 -2.454
156 1HE2 GLN 23 1HE2 GLN 23 -9.123 -1.823 1.332
157 2HE2 GLN 23 2HE2 GLN 23 -7.646 -2.177 0.302
158 H ARG 24 H ARG 24 -10.045 -5.301 -3.037
159 HA ARG 24 HA ARG 24 -9.313 -6.186 -5.834
160 1HB ARG 24 2HB ARG 24 -9.760 -8.094 -3.437
161 2HB ARG 24 1HB ARG 24 -10.184 -8.555 -5.017
162 1HG ARG 24 2HG ARG 24 -7.332 -7.616 -4.312
163 2HG ARG 24 1HG ARG 24 -7.879 -9.256 -4.009
164 1HD ARG 24 2HD ARG 24 -8.293 -9.624 -6.465
165 2HD ARG 24 1HD ARG 24 -7.748 -7.975 -6.802
166 HE ARG 24 HE ARG 24 -5.445 -8.582 -6.137
167 1HH1 ARG 24 1HH2 ARG 24 -7.540 -11.511 -6.112
168 2HH1 ARG 24 2HH2 ARG 24 -6.034 -12.559 -6.138
169 1HH2 ARG 24 2HH1 ARG 24 -3.870 -9.892 -6.165
170 2HH2 ARG 24 1HH1 ARG 24 -4.122 -11.710 -6.165
171 1HN NH2 25 1HC ARG 24 -13.300 -6.123 -4.691
172 2HN NH2 25 2HC ARG 24 -12.081 -6.589 -3.402
No H/Q in entry = 172
Start of MODEL 12
1 1H HIS 1 2H HIS 1 9.613 5.114 4.655
2 2H HIS 1 1H HIS 1 8.072 5.692 4.793
3 3H HIS 1 3H HIS 1 8.729 4.792 6.012
4 HA HIS 1 HA HIS 1 8.910 2.883 4.648
5 1HB HIS 1 1HB HIS 1 6.152 4.314 4.922
6 2HB HIS 1 2HB HIS 1 6.107 2.688 4.308
7 HD1 HIS 1 HD1 HIS 1 4.444 3.224 6.680
8 HD2 HIS 1 HD2 HIS 1 8.494 1.827 6.912
9 HE1 HIS 1 HE1 HIS 1 4.849 2.006 8.911
10 HE2 HIS 1 HE2 HIS 1 7.247 1.102 9.141
11 HA HYP 2 HA PRO 2 9.024 3.249 0.199
12 1HB HYP 2 1HB PRO 2 6.871 1.441 -0.768
13 2HB HYP 2 2HB PRO 2 8.602 1.232 -0.941
14 1HD HYP 2 1HD PRO 2 6.225 1.291 2.117
15 2HD HYP 2 2HD PRO 2 7.703 0.915 3.078
16 HOD HYP 2 HG2 PRO 2 9.577 -0.267 0.477
17 HG HYP 2 HG PRO 2 7.321 -0.363 0.781
18 HA HYP 3 HA PRO 3 4.997 5.072 -2.229
19 1HB HYP 3 1HB PRO 3 5.516 2.531 -3.737
20 2HB HYP 3 2HB PRO 3 4.866 4.059 -4.328
21 1HD HYP 3 1HD PRO 3 8.055 2.645 -2.797
22 2HD HYP 3 2HD PRO 3 8.694 4.288 -2.330
23 HOD HYP 3 HG2 PRO 3 6.721 5.894 -3.336
24 HG HYP 3 HG PRO 3 7.675 3.833 -5.061
25 H CYS 4 H CYS 4 2.755 4.305 -2.233
26 HA CYS 4 HA CYS 4 1.693 2.084 -0.727
27 1HB CYS 4 2HB CYS 4 0.397 4.094 -1.770
28 2HB CYS 4 1HB CYS 4 0.224 2.996 -3.254
29 H CYS 5 H CYS 5 2.454 2.011 -4.086
30 HA CYS 5 HA CYS 5 0.915 -0.676 -4.594
31 1HB CYS 5 1HB CYS 5 1.188 1.686 -6.081
32 2HB CYS 5 2HB CYS 5 2.578 0.664 -6.754
33 H LEU 6 H LEU 6 3.717 -0.413 -3.835
34 HA LEU 6 HA LEU 6 5.174 -2.483 -5.314
35 1HB LEU 6 2HB LEU 6 6.202 -0.625 -4.014
36 2HB LEU 6 1HB LEU 6 5.646 -1.438 -2.532
37 HG LEU 6 HG LEU 6 7.371 -3.121 -2.734
38 1HD1 LEU 6 2HD2 LEU 6 7.665 -3.225 -5.262
39 2HD1 LEU 6 1HD2 LEU 6 8.442 -1.628 -5.242
40 3HD1 LEU 6 3HD2 LEU 6 9.230 -3.025 -4.445
41 1HD2 LEU 6 2HD1 LEU 6 7.850 -1.076 -1.470
42 2HD2 LEU 6 3HD1 LEU 6 9.340 -1.688 -2.210
43 3HD2 LEU 6 1HD1 LEU 6 8.487 -0.284 -2.927
44 H TYR 7 H TYR 7 5.634 -4.506 -4.767
45 HA TYR 7 HA TYR 7 3.110 -5.555 -4.664
46 1HB TYR 7 1HB TYR 7 5.083 -7.317 -5.837
47 2HB TYR 7 2HB TYR 7 3.560 -6.840 -6.470
48 HD1 TYR 7 HD1 TYR 7 3.282 -4.543 -7.629
49 HD2 TYR 7 HD2 TYR 7 7.149 -5.850 -6.269
50 HE1 TYR 7 HE1 TYR 7 4.366 -2.896 -9.046
51 HE2 TYR 7 HE2 TYR 7 8.187 -4.200 -7.694
52 HH TYR 7 HH TYR 7 6.266 -2.013 -9.725
53 H GLY 8 H GLY 8 5.483 -6.454 -2.840
54 1HA GLY 8 1HA GLY 8 4.701 -9.276 -2.221
55 2HA GLY 8 2HA GLY 8 6.102 -8.404 -1.483
56 H LYS 9 H LYS 9 4.225 -6.143 -0.451
57 HA LYS 9 HA LYS 9 2.468 -7.711 1.600
58 1HB LYS 9 1HB LYS 9 4.852 -7.398 2.536
59 2HB LYS 9 2HB LYS 9 4.596 -5.662 2.517
60 1HG LYS 9 2HG LYS 9 2.639 -5.981 4.081
61 2HG LYS 9 1HG LYS 9 2.885 -7.713 4.085
62 1HD LYS 9 1HD LYS 9 5.050 -5.701 5.067
63 2HD LYS 9 2HD LYS 9 3.752 -6.286 6.076
64 1HE LYS 9 1HE LYS 9 5.559 -7.618 6.723
65 2HE LYS 9 2HE LYS 9 4.589 -8.700 5.722
66 1HZ LYS 9 3HZ LYS 9 7.029 -7.222 4.824
67 2HZ LYS 9 1HZ LYS 9 6.949 -8.835 5.175
68 3HZ LYS 9 2HZ LYS 9 6.138 -8.233 3.868
69 H CYS 10 H CYS 10 0.487 -6.509 1.397
70 HA CYS 10 HA CYS 10 0.055 -4.085 0.277
71 1HB CYS 10 1HB CYS 10 -1.659 -5.730 0.602
72 2HB CYS 10 2HB CYS 10 -1.645 -5.471 2.363
73 H ARG 11 H ARG 11 1.086 -1.753 1.484
74 HA ARG 11 HA ARG 11 0.275 -1.228 3.995
75 1HB ARG 11 2HB ARG 11 1.547 0.678 3.474
76 2HB ARG 11 1HB ARG 11 2.351 -0.720 3.367
77 1HG ARG 11 2HG ARG 11 1.335 0.693 0.846
78 2HG ARG 11 1HG ARG 11 2.752 1.333 1.665
79 1HD ARG 11 1HD ARG 11 2.547 -1.536 0.491
80 2HD ARG 11 2HD ARG 11 3.322 -0.157 -0.327
81 HE ARG 11 HE ARG 11 4.289 -0.281 2.328
82 1HH1 ARG 11 2HH1 ARG 11 4.557 -2.586 -0.436
83 2HH1 ARG 11 1HH1 ARG 11 5.881 -3.512 0.434
84 1HH2 ARG 11 2HH2 ARG 11 5.920 -1.399 3.145
85 2HH2 ARG 11 1HH2 ARG 11 6.591 -2.886 2.306
86 H ARG 12 H ARG 12 -1.322 0.050 4.357
87 HA ARG 12 HA ARG 12 -2.563 1.916 2.597
88 1HB ARG 12 1HB ARG 12 -4.862 1.760 3.468
89 2HB ARG 12 2HB ARG 12 -4.231 0.160 3.027
90 1HG ARG 12 2HG ARG 12 -3.804 -0.302 5.436
91 2HG ARG 12 1HG ARG 12 -4.482 1.290 5.808
92 1HD ARG 12 1HD ARG 12 -6.280 -0.198 6.285
93 2HD ARG 12 2HD ARG 12 -6.725 0.496 4.731
94 HE ARG 12 HE ARG 12 -5.830 -2.353 5.259
95 1HH1 ARG 12 2HH1 ARG 12 -6.852 -0.057 2.680
96 2HH1 ARG 12 1HH1 ARG 12 -7.138 -1.481 1.559
97 1HH2 ARG 12 1HH2 ARG 12 -6.199 -3.826 3.884
98 2HH2 ARG 12 2HH2 ARG 12 -6.796 -3.445 2.191
99 H TYR 13 H TYR 13 -0.787 3.152 3.164
100 HA TYR 13 HA TYR 13 -0.413 3.872 6.104
101 1HB TYR 13 1HB TYR 13 2.088 3.847 5.406
102 2HB TYR 13 2HB TYR 13 1.476 2.379 5.060
103 HD1 TYR 13 HD2 TYR 13 0.442 3.414 1.957
104 HD2 TYR 13 HD1 TYR 13 4.055 3.769 4.252
105 HE1 TYR 13 HE2 TYR 13 1.644 4.365 0.057
106 HE2 TYR 13 HE1 TYR 13 5.184 4.602 2.369
107 HH TYR 13 HH TYR 13 4.881 5.612 0.320
108 HA HYP 14 HA PRO 14 1.064 8.471 6.086
109 1HB HYP 14 1HB PRO 14 3.152 6.537 4.815
110 2HB HYP 14 2HB PRO 14 3.594 8.075 5.501
111 1HD HYP 14 1HD PRO 14 1.555 4.785 7.050
112 2HD HYP 14 2HD PRO 14 0.941 6.194 7.952
113 HOD HYP 14 HG2 PRO 14 2.935 7.050 8.820
114 HG HYP 14 HG PRO 14 3.673 5.833 7.033
115 H GLY 15 H GLY 15 0.400 6.929 2.954
116 1HA GLY 15 2HA GLY 15 0.428 9.422 1.618
117 2HA GLY 15 1HA GLY 15 2.002 8.302 1.351
118 H CYS 16 H CYS 16 -1.278 6.957 1.639
119 HA CYS 16 HA CYS 16 -1.183 6.082 -1.366
120 1HB CYS 16 1HB CYS 16 -0.523 4.449 0.322
121 2HB CYS 16 2HB CYS 16 -2.042 4.615 1.277
122 H SER 17 H SER 17 -3.230 7.434 1.082
123 HA SER 17 HA SER 17 -4.705 5.220 1.057
124 1HB SER 17 2HB SER 17 -6.208 6.203 2.805
125 2HB SER 17 1HB SER 17 -4.574 6.804 3.021
126 HG SER 17 HG SER 17 -6.135 8.447 3.073
127 H SER 18 H SER 18 -5.377 7.126 -1.053
128 HA SER 18 HA SER 18 -8.146 6.209 -2.023
129 1HB SER 18 2HB SER 18 -7.677 7.300 -4.138
130 2HB SER 18 1HB SER 18 -7.151 8.401 -2.855
131 HG SER 18 HG SER 18 -5.044 7.633 -3.113
132 H ALA 19 H ALA 19 -4.879 5.627 -2.893
133 HA ALA 19 HA ALA 19 -5.131 3.715 -4.883
134 1HB ALA 19 1HB ALA 19 -2.625 4.176 -3.272
135 2HB ALA 19 2HB ALA 19 -2.733 3.210 -4.752
136 3HB ALA 19 3HB ALA 19 -3.152 4.944 -4.787
137 H SER 20 H SER 20 -6.626 2.276 -3.841
138 HA SER 20 HA SER 20 -6.592 -0.003 -2.232
139 1HB SER 20 1HB SER 20 -7.515 -1.296 -4.162
140 2HB SER 20 2HB SER 20 -8.244 0.227 -4.099
141 HG SER 20 HG SER 20 -6.767 0.971 -5.668
142 H CYS 21 H CYS 21 -4.870 0.019 -5.038
143 HA CYS 21 HA CYS 21 -3.747 -2.183 -6.086
144 1HB CYS 21 1HB CYS 21 -2.733 -0.187 -6.695
145 2HB CYS 21 2HB CYS 21 -2.040 0.129 -5.099
146 H CYS 22 H CYS 22 -4.565 -3.067 -3.808
147 HA CYS 22 HA CYS 22 -2.531 -5.186 -3.027
148 1HB CYS 22 2HB CYS 22 -4.872 -3.764 -1.653
149 2HB CYS 22 1HB CYS 22 -4.052 -5.292 -1.041
150 H GLN 23 H GLN 23 -5.821 -5.489 -4.430
151 HA GLN 23 HA GLN 23 -6.522 -4.946 -2.063
152 1HB GLN 23 1HB GLN 23 -8.229 -4.220 -4.373
153 2HB GLN 23 2HB GLN 23 -7.198 -3.144 -3.195
154 1HG GLN 23 2HG GLN 23 -5.979 -2.717 -5.052
155 2HG GLN 23 1HG GLN 23 -5.802 -4.363 -5.558
156 1HE2 GLN 23 2HE2 GLN 23 -8.424 -4.091 -8.073
157 2HE2 GLN 23 1HE2 GLN 23 -7.566 -5.255 -6.943
158 H ARG 24 H ARG 24 -8.576 -5.006 -1.074
159 HA ARG 24 HA ARG 24 -10.274 -6.144 -0.061
160 1HB ARG 24 2HB ARG 24 -11.295 -4.990 -2.142
161 2HB ARG 24 1HB ARG 24 -11.352 -6.570 -2.904
162 1HG ARG 24 2HG ARG 24 -12.901 -7.343 -0.988
163 2HG ARG 24 1HG ARG 24 -12.806 -5.720 -0.326
164 1HD ARG 24 2HD ARG 24 -14.867 -5.727 -1.455
165 2HD ARG 24 1HD ARG 24 -13.833 -4.842 -2.567
166 HE ARG 24 HE ARG 24 -13.997 -7.774 -3.169
167 1HH1 ARG 24 2HH1 ARG 24 -15.631 -4.643 -3.879
168 2HH1 ARG 24 1HH1 ARG 24 -16.375 -5.398 -5.377
169 1HH2 ARG 24 1HH2 ARG 24 -14.905 -8.461 -4.872
170 2HH2 ARG 24 2HH2 ARG 24 -15.993 -7.390 -5.891
171 1HN NH2 25 1HC ARG 24 -9.902 -8.055 0.979
172 2HN NH2 25 2HC ARG 24 -9.771 -9.692 0.162
No H/Q in entry = 172
Start of MODEL 13
1 1H HIS 1 1H HIS 1 9.170 4.936 4.867
2 2H HIS 1 3H HIS 1 7.618 5.500 4.825
3 3H HIS 1 2H HIS 1 8.181 4.732 6.175
4 HA HIS 1 HA HIS 1 8.487 2.700 5.017
5 1HB HIS 1 1HB HIS 1 5.701 4.105 4.945
6 2HB HIS 1 2HB HIS 1 5.731 2.425 4.488
7 HD1 HIS 1 HD1 HIS 1 4.086 3.584 6.943
8 HD2 HIS 1 HD2 HIS 1 7.683 1.266 6.980
9 HE1 HIS 1 HE1 HIS 1 4.293 2.300 9.153
10 HE2 HIS 1 HE2 HIS 1 6.403 0.834 9.263
11 HA HYP 2 HA PRO 2 8.954 2.565 0.553
12 1HB HYP 2 1HB PRO 2 6.717 0.829 -0.382
13 2HB HYP 2 2HB PRO 2 8.432 0.510 -0.469
14 1HD HYP 2 1HD PRO 2 5.987 0.906 2.517
15 2HD HYP 2 2HD PRO 2 7.447 0.563 3.520
16 HOD HYP 2 HG2 PRO 2 8.899 -0.894 2.623
17 HG HYP 2 HG PRO 2 7.016 -0.877 1.323
18 HA HYP 3 HA PRO 3 5.192 4.465 -2.240
19 1HB HYP 3 1HB PRO 3 5.527 1.754 -3.487
20 2HB HYP 3 2HB PRO 3 5.028 3.260 -4.240
21 1HD HYP 3 1HD PRO 3 8.041 1.752 -2.465
22 2HD HYP 3 2HD PRO 3 8.803 3.372 -2.120
23 HOD HYP 3 HG2 PRO 3 7.006 5.033 -3.353
24 HG HYP 3 HG PRO 3 7.834 2.742 -4.835
25 H CYS 4 H CYS 4 2.916 3.938 -2.236
26 HA CYS 4 HA CYS 4 1.583 2.043 -0.510
27 1HB CYS 4 2HB CYS 4 0.507 4.005 -1.783
28 2HB CYS 4 1HB CYS 4 0.331 2.817 -3.200
29 H CYS 5 H CYS 5 2.414 1.486 -3.859
30 HA CYS 5 HA CYS 5 1.182 -1.429 -3.835
31 1HB CYS 5 1HB CYS 5 0.804 0.730 -5.597
32 2HB CYS 5 2HB CYS 5 2.193 -0.185 -6.412
33 H LEU 6 H LEU 6 4.065 -0.543 -3.766
34 HA LEU 6 HA LEU 6 5.320 -2.806 -5.310
35 1HB LEU 6 1HB LEU 6 6.038 -0.144 -5.071
36 2HB LEU 6 2HB LEU 6 6.784 -0.705 -3.662
37 HG LEU 6 HG LEU 6 8.327 -0.466 -5.379
38 1HD1 LEU 6 3HD2 LEU 6 8.932 -2.440 -4.261
39 2HD1 LEU 6 2HD2 LEU 6 8.232 -3.417 -5.564
40 3HD1 LEU 6 1HD2 LEU 6 9.635 -2.327 -5.900
41 1HD2 LEU 6 2HD1 LEU 6 6.748 -0.364 -7.383
42 2HD2 LEU 6 1HD1 LEU 6 8.289 -1.145 -7.771
43 3HD2 LEU 6 3HD1 LEU 6 6.836 -2.140 -7.479
44 H TYR 7 H TYR 7 7.178 -3.633 -4.242
45 HA TYR 7 HA TYR 7 8.231 -5.362 -2.925
46 1HB TYR 7 1HB TYR 7 7.025 -3.767 -0.882
47 2HB TYR 7 2HB TYR 7 8.162 -5.078 -0.437
48 HD1 TYR 7 HD1 TYR 7 10.593 -5.001 -1.249
49 HD2 TYR 7 HD2 TYR 7 8.014 -1.569 -1.632
50 HE1 TYR 7 HE1 TYR 7 12.525 -3.555 -1.557
51 HE2 TYR 7 HE2 TYR 7 9.973 -0.175 -1.958
52 HH TYR 7 HH TYR 7 12.163 -0.068 -2.087
53 H GLY 8 H GLY 8 5.242 -5.363 -3.066
54 1HA GLY 8 2HA GLY 8 3.765 -7.228 -3.544
55 2HA GLY 8 1HA GLY 8 4.994 -8.326 -2.789
56 H LYS 9 H LYS 9 3.837 -5.792 -0.715
57 HA LYS 9 HA LYS 9 1.700 -7.697 0.599
58 1HB LYS 9 1HB LYS 9 4.008 -7.773 1.748
59 2HB LYS 9 2HB LYS 9 3.808 -6.082 2.178
60 1HG LYS 9 1HG LYS 9 1.691 -6.745 3.480
61 2HG LYS 9 2HG LYS 9 1.966 -8.405 3.002
62 1HD LYS 9 1HD LYS 9 2.805 -8.422 5.167
63 2HD LYS 9 2HD LYS 9 4.268 -8.285 4.233
64 1HE LYS 9 1HE LYS 9 4.616 -6.807 6.036
65 2HE LYS 9 2HE LYS 9 4.191 -5.709 4.723
66 1HZ LYS 9 3HZ LYS 9 2.331 -6.655 6.863
67 2HZ LYS 9 2HZ LYS 9 3.022 -5.158 6.774
68 3HZ LYS 9 1HZ LYS 9 1.913 -5.624 5.643
69 H CYS 10 H CYS 10 -0.225 -6.422 0.615
70 HA CYS 10 HA CYS 10 -0.457 -3.885 -0.272
71 1HB CYS 10 1HB CYS 10 -2.212 -5.522 -0.384
72 2HB CYS 10 2HB CYS 10 -2.466 -5.407 1.373
73 H ARG 11 H ARG 11 0.840 -1.983 1.328
74 HA ARG 11 HA ARG 11 -0.115 -1.421 3.739
75 1HB ARG 11 2HB ARG 11 1.332 0.437 3.327
76 2HB ARG 11 1HB ARG 11 2.007 -1.015 3.313
77 1HG ARG 11 2HG ARG 11 1.338 0.333 0.668
78 2HG ARG 11 1HG ARG 11 2.724 0.917 1.549
79 1HD ARG 11 1HD ARG 11 2.407 -1.984 0.527
80 2HD ARG 11 2HD ARG 11 3.365 -0.715 -0.271
81 HE ARG 11 HE ARG 11 4.069 -0.750 2.463
82 1HH1 ARG 11 2HH1 ARG 11 4.352 -3.293 -0.078
83 2HH1 ARG 11 1HH1 ARG 11 5.517 -4.242 0.974
84 1HH2 ARG 11 2HH2 ARG 11 5.538 -1.907 3.493
85 2HH2 ARG 11 1HH2 ARG 11 6.136 -3.513 2.838
86 H ARG 12 H ARG 12 -1.584 -0.021 4.126
87 HA ARG 12 HA ARG 12 -2.599 2.051 2.429
88 1HB ARG 12 1HB ARG 12 -4.942 1.999 3.201
89 2HB ARG 12 2HB ARG 12 -4.388 0.400 2.665
90 1HG ARG 12 1HG ARG 12 -4.115 -0.290 4.995
91 2HG ARG 12 2HG ARG 12 -4.670 1.297 5.548
92 1HD ARG 12 1HD ARG 12 -6.451 -0.586 3.843
93 2HD ARG 12 2HD ARG 12 -6.391 -0.676 5.600
94 HE ARG 12 HE ARG 12 -6.987 2.060 5.075
95 1HH1 ARG 12 2HH1 ARG 12 -8.695 -1.026 4.344
96 2HH1 ARG 12 1HH1 ARG 12 -10.291 -0.123 4.381
97 1HH2 ARG 12 2HH2 ARG 12 -8.849 2.914 5.080
98 2HH2 ARG 12 1HH2 ARG 12 -10.367 1.932 4.765
99 H TYR 13 H TYR 13 -0.832 3.204 3.155
100 HA TYR 13 HA TYR 13 -0.534 3.732 6.135
101 1HB TYR 13 1HB TYR 13 2.032 3.878 5.274
102 2HB TYR 13 2HB TYR 13 1.419 2.349 5.070
103 HD1 TYR 13 HD2 TYR 13 0.364 4.693 2.352
104 HD2 TYR 13 HD1 TYR 13 3.674 2.350 3.782
105 HE1 TYR 13 HE2 TYR 13 1.685 5.281 0.406
106 HE2 TYR 13 HE1 TYR 13 4.972 3.041 1.917
107 HH TYR 13 HH TYR 13 3.563 5.507 -0.392
108 HA HYP 14 HA PRO 14 1.268 8.298 6.262
109 1HB HYP 14 1HB PRO 14 3.133 6.199 4.892
110 2HB HYP 14 2HB PRO 14 3.729 7.693 5.531
111 1HD HYP 14 1HD PRO 14 1.528 4.575 7.109
112 2HD HYP 14 2HD PRO 14 1.011 5.971 8.089
113 HOD HYP 14 HG2 PRO 14 2.454 7.886 7.980
114 HG HYP 14 HG PRO 14 3.685 5.480 7.099
115 H GLY 15 H GLY 15 0.438 6.870 3.074
116 1HA GLY 15 2HA GLY 15 0.562 9.407 1.828
117 2HA GLY 15 1HA GLY 15 2.112 8.256 1.552
118 H CYS 16 H CYS 16 -1.165 6.947 1.690
119 HA CYS 16 HA CYS 16 -0.969 6.185 -1.343
120 1HB CYS 16 1HB CYS 16 -0.472 4.447 0.283
121 2HB CYS 16 2HB CYS 16 -2.005 4.677 1.217
122 H SER 17 H SER 17 -3.042 7.566 1.036
123 HA SER 17 HA SER 17 -4.633 5.424 0.832
124 1HB SER 17 1HB SER 17 -4.401 6.855 2.911
125 2HB SER 17 2HB SER 17 -5.508 8.045 2.203
126 HG SER 17 HG SER 17 -6.066 5.321 2.800
127 H SER 18 H SER 18 -5.087 7.459 -1.201
128 HA SER 18 HA SER 18 -7.870 6.797 -2.308
129 1HB SER 18 2HB SER 18 -7.191 7.855 -4.383
130 2HB SER 18 1HB SER 18 -6.653 8.901 -3.060
131 HG SER 18 HG SER 18 -5.054 7.015 -4.409
132 H ALA 19 H ALA 19 -4.613 5.955 -3.053
133 HA ALA 19 HA ALA 19 -4.988 4.023 -5.012
134 1HB ALA 19 1HB ALA 19 -2.438 4.170 -3.387
135 2HB ALA 19 3HB ALA 19 -2.674 3.243 -4.864
136 3HB ALA 19 2HB ALA 19 -2.847 5.014 -4.898
137 H SER 20 H SER 20 -6.673 2.788 -3.890
138 HA SER 20 HA SER 20 -6.667 0.387 -2.444
139 1HB SER 20 1HB SER 20 -7.885 -0.672 -4.338
140 2HB SER 20 2HB SER 20 -8.500 0.880 -4.037
141 HG SER 20 HG SER 20 -7.186 1.670 -5.738
142 H CYS 21 H CYS 21 -5.355 0.510 -5.471
143 HA CYS 21 HA CYS 21 -4.021 -1.339 -6.874
144 1HB CYS 21 2HB CYS 21 -2.916 0.918 -6.476
145 2HB CYS 21 1HB CYS 21 -2.059 0.198 -5.091
146 H CYS 22 H CYS 22 -5.058 -2.616 -4.629
147 HA CYS 22 HA CYS 22 -3.138 -4.914 -4.191
148 1HB CYS 22 2HB CYS 22 -5.327 -3.510 -2.556
149 2HB CYS 22 1HB CYS 22 -4.539 -5.120 -2.139
150 H GLN 23 H GLN 23 -6.521 -4.841 -5.419
151 HA GLN 23 HA GLN 23 -7.039 -4.650 -2.940
152 1HB GLN 23 1HB GLN 23 -8.850 -3.494 -4.972
153 2HB GLN 23 2HB GLN 23 -7.692 -2.660 -3.718
154 1HG GLN 23 1HG GLN 23 -6.439 -2.186 -5.623
155 2HG GLN 23 2HG GLN 23 -6.840 -3.655 -6.506
156 1HE2 GLN 23 2HE2 GLN 23 -8.201 -0.960 -8.569
157 2HE2 GLN 23 1HE2 GLN 23 -6.629 -1.788 -8.112
158 H ARG 24 H ARG 24 -9.030 -4.783 -1.815
159 HA ARG 24 HA ARG 24 -11.143 -6.643 -2.912
160 1HB ARG 24 2HB ARG 24 -9.545 -7.103 -0.273
161 2HB ARG 24 1HB ARG 24 -11.169 -7.639 -0.481
162 1HG ARG 24 2HG ARG 24 -10.500 -9.055 -2.474
163 2HG ARG 24 1HG ARG 24 -8.848 -8.496 -2.273
164 1HD ARG 24 1HD ARG 24 -8.813 -10.619 -1.280
165 2HD ARG 24 2HD ARG 24 -8.874 -9.557 0.115
166 HE ARG 24 HE ARG 24 -11.190 -10.278 0.555
167 1HH1 ARG 24 1HH2 ARG 24 -9.972 -11.997 -2.363
168 2HH1 ARG 24 2HH2 ARG 24 -11.355 -13.193 -2.208
169 1HH2 ARG 24 1HH1 ARG 24 -12.671 -11.693 0.587
170 2HH2 ARG 24 2HH1 ARG 24 -12.761 -13.030 -0.666
171 1HN NH2 25 1HC ARG 24 -13.225 -4.165 -1.365
172 2HN NH2 25 2HC ARG 24 -12.936 -5.395 -2.696
No H/Q in entry = 172
Start of MODEL 14
1 1H HIS 1 3H HIS 1 10.240 5.997 4.480
2 2H HIS 1 1H HIS 1 8.743 6.683 4.611
3 3H HIS 1 2H HIS 1 9.443 5.971 5.927
4 HA HIS 1 HA HIS 1 9.431 3.847 4.915
5 1HB HIS 1 1HB HIS 1 6.787 5.477 5.150
6 2HB HIS 1 2HB HIS 1 6.597 3.784 4.786
7 HD1 HIS 1 HD1 HIS 1 5.174 4.746 7.166
8 HD2 HIS 1 HD2 HIS 1 9.157 3.163 7.307
9 HE1 HIS 1 HE1 HIS 1 5.700 3.847 9.520
10 HE2 HIS 1 HE2 HIS 1 8.063 2.845 9.706
11 HA HYP 2 HA PRO 2 9.357 3.391 0.545
12 1HB HYP 2 1HB PRO 2 7.160 1.492 -0.030
13 2HB HYP 2 2HB PRO 2 8.878 1.198 -0.135
14 1HD HYP 2 1HD PRO 2 6.487 1.989 2.806
15 2HD HYP 2 2HD PRO 2 7.933 1.747 3.852
16 HOD HYP 2 HG2 PRO 2 9.409 0.197 3.120
17 HG HYP 2 HG PRO 2 7.500 0.039 1.863
18 HA HYP 3 HA PRO 3 5.307 4.731 -2.132
19 1HB HYP 3 1HB PRO 3 5.839 1.977 -3.219
20 2HB HYP 3 2HB PRO 3 5.179 3.403 -4.023
21 1HD HYP 3 1HD PRO 3 8.357 2.242 -2.259
22 2HD HYP 3 2HD PRO 3 9.038 3.926 -2.123
23 HOD HYP 3 HG2 PRO 3 8.381 5.164 -4.235
24 HG HYP 3 HG PRO 3 7.991 3.037 -4.730
25 H CYS 4 H CYS 4 3.060 3.880 -1.927
26 HA CYS 4 HA CYS 4 2.200 1.823 -0.062
27 1HB CYS 4 2HB CYS 4 0.752 3.647 -1.209
28 2HB CYS 4 1HB CYS 4 0.601 2.430 -2.611
29 H CYS 5 H CYS 5 2.789 1.367 -3.459
30 HA CYS 5 HA CYS 5 1.475 -1.499 -3.498
31 1HB CYS 5 1HB CYS 5 1.333 0.661 -5.281
32 2HB CYS 5 2HB CYS 5 2.776 -0.284 -5.962
33 H LEU 6 H LEU 6 4.298 -0.804 -3.090
34 HA LEU 6 HA LEU 6 5.822 -2.747 -4.697
35 1HB LEU 6 2HB LEU 6 6.621 -0.510 -3.972
36 2HB LEU 6 1HB LEU 6 6.661 -1.107 -2.296
37 HG LEU 6 HG LEU 6 8.661 -2.376 -2.691
38 1HD1 LEU 6 3HD2 LEU 6 8.355 -3.021 -5.146
39 2HD1 LEU 6 2HD2 LEU 6 8.691 -1.346 -5.629
40 3HD1 LEU 6 1HD2 LEU 6 9.970 -2.335 -4.855
41 1HD2 LEU 6 3HD1 LEU 6 8.892 -0.045 -2.006
42 2HD2 LEU 6 2HD1 LEU 6 10.269 -0.513 -3.018
43 3HD2 LEU 6 1HD1 LEU 6 8.947 0.489 -3.698
44 H TYR 7 H TYR 7 6.958 -4.485 -4.095
45 HA TYR 7 HA TYR 7 7.541 -6.616 -3.191
46 1HB TYR 7 1HB TYR 7 6.807 -5.347 -0.759
47 2HB TYR 7 2HB TYR 7 7.369 -7.053 -0.716
48 HD1 TYR 7 HD2 TYR 7 9.733 -7.664 -1.492
49 HD2 TYR 7 HD1 TYR 7 8.581 -3.573 -0.768
50 HE1 TYR 7 HE2 TYR 7 12.067 -6.999 -1.371
51 HE2 TYR 7 HE1 TYR 7 10.924 -2.961 -0.657
52 HH TYR 7 HH TYR 7 13.016 -3.635 -0.773
53 H GLY 8 H GLY 8 4.669 -5.639 -3.189
54 1HA GLY 8 2HA GLY 8 2.612 -6.717 -3.877
55 2HA GLY 8 1HA GLY 8 3.439 -8.324 -3.681
56 H LYS 9 H LYS 9 3.627 -6.497 -0.826
57 HA LYS 9 HA LYS 9 0.873 -7.559 0.269
58 1HB LYS 9 2HB LYS 9 2.877 -8.812 1.234
59 2HB LYS 9 1HB LYS 9 3.440 -7.307 1.949
60 1HG LYS 9 1HG LYS 9 1.296 -7.155 3.254
61 2HG LYS 9 2HG LYS 9 0.692 -8.620 2.519
62 1HD LYS 9 1HD LYS 9 3.282 -8.560 4.220
63 2HD LYS 9 2HD LYS 9 1.706 -8.700 4.945
64 1HE LYS 9 2HE LYS 9 2.733 -10.761 2.901
65 2HE LYS 9 1HE LYS 9 3.061 -10.870 4.629
66 1HZ LYS 9 3HZ LYS 9 0.665 -10.963 5.049
67 2HZ LYS 9 2HZ LYS 9 0.335 -10.865 3.434
68 3HZ LYS 9 1HZ LYS 9 1.130 -12.182 4.036
69 H CYS 10 H CYS 10 -0.294 -5.610 0.461
70 HA CYS 10 HA CYS 10 0.723 -3.247 -0.299
71 1HB CYS 10 2HB CYS 10 -1.483 -3.879 -0.707
72 2HB CYS 10 1HB CYS 10 -1.990 -3.821 0.976
73 H ARG 11 H ARG 11 1.350 -0.883 0.994
74 HA ARG 11 HA ARG 11 1.692 -0.982 3.693
75 1HB ARG 11 1HB ARG 11 2.101 1.203 2.082
76 2HB ARG 11 2HB ARG 11 2.657 0.869 3.515
77 1HG ARG 11 2HG ARG 11 3.681 0.299 0.742
78 2HG ARG 11 1HG ARG 11 4.584 0.776 2.154
79 1HD ARG 11 1HD ARG 11 3.936 -2.040 1.157
80 2HD ARG 11 2HD ARG 11 5.525 -1.326 1.520
81 HE ARG 11 HE ARG 11 3.579 -1.317 3.702
82 1HH1 ARG 11 2HH1 ARG 11 6.286 -3.318 2.345
83 2HH1 ARG 11 1HH1 ARG 11 6.501 -4.218 3.929
84 1HH2 ARG 11 1HH2 ARG 11 3.986 -2.507 5.528
85 2HH2 ARG 11 2HH2 ARG 11 5.296 -3.790 5.591
86 H ARG 12 H ARG 12 0.095 -0.230 4.875
87 HA ARG 12 HA ARG 12 -1.926 1.682 4.042
88 1HB ARG 12 1HB ARG 12 -3.420 1.171 5.956
89 2HB ARG 12 2HB ARG 12 -2.994 -0.246 4.981
90 1HG ARG 12 1HG ARG 12 -1.363 -0.928 6.677
91 2HG ARG 12 2HG ARG 12 -1.757 0.477 7.670
92 1HD ARG 12 1HD ARG 12 -3.856 -1.689 6.937
93 2HD ARG 12 2HD ARG 12 -2.810 -1.815 8.348
94 HE ARG 12 HE ARG 12 -4.262 0.762 8.350
95 1HH1 ARG 12 1HH1 ARG 12 -4.680 -2.684 9.316
96 2HH1 ARG 12 2HH1 ARG 12 -5.963 -2.165 10.520
97 1HH2 ARG 12 2HH2 ARG 12 -5.712 1.169 9.738
98 2HH2 ARG 12 1HH2 ARG 12 -6.498 -0.155 10.737
99 H TYR 13 H TYR 13 -0.036 3.157 3.846
100 HA TYR 13 HA TYR 13 0.545 4.512 6.532
101 1HB TYR 13 1HB TYR 13 2.945 4.701 5.704
102 2HB TYR 13 2HB TYR 13 2.551 3.128 5.549
103 HD1 TYR 13 HD2 TYR 13 1.237 3.423 2.490
104 HD2 TYR 13 HD1 TYR 13 4.716 5.128 4.368
105 HE1 TYR 13 HE2 TYR 13 2.107 4.242 0.346
106 HE2 TYR 13 HE1 TYR 13 5.528 5.820 2.233
107 HH TYR 13 HH TYR 13 3.615 5.333 -0.718
108 HA HYP 14 HA PRO 14 0.918 9.188 5.738
109 1HB HYP 14 1HB PRO 14 3.147 7.557 4.394
110 2HB HYP 14 2HB PRO 14 3.422 9.222 4.918
111 1HD HYP 14 1HD PRO 14 2.241 5.863 7.127
112 2HD HYP 14 2HD PRO 14 1.436 7.286 7.838
113 HOD HYP 14 HG2 PRO 14 3.401 8.491 8.354
114 HG HYP 14 HG PRO 14 4.095 7.195 6.604
115 H GLY 15 H GLY 15 -0.645 7.747 3.852
116 1HA GLY 15 1HA GLY 15 -2.199 8.854 2.369
117 2HA GLY 15 2HA GLY 15 -0.704 9.946 1.855
118 H CYS 16 H CYS 16 -1.352 6.599 2.149
119 HA CYS 16 HA CYS 16 -0.941 5.788 -0.843
120 1HB CYS 16 1HB CYS 16 -0.107 4.294 0.885
121 2HB CYS 16 2HB CYS 16 -1.592 4.343 1.905
122 H SER 17 H SER 17 -3.420 6.766 1.376
123 HA SER 17 HA SER 17 -4.365 4.277 1.305
124 1HB SER 17 1HB SER 17 -4.681 5.881 3.254
125 2HB SER 17 2HB SER 17 -6.046 6.621 2.400
126 HG SER 17 HG SER 17 -5.805 3.910 3.229
127 H SER 18 H SER 18 -5.357 6.144 -0.795
128 HA SER 18 HA SER 18 -8.039 4.961 -1.732
129 1HB SER 18 1HB SER 18 -6.185 6.960 -3.161
130 2HB SER 18 2HB SER 18 -7.747 6.411 -3.784
131 HG SER 18 HG SER 18 -7.316 7.717 -1.307
132 H ALA 19 H ALA 19 -4.639 4.397 -2.317
133 HA ALA 19 HA ALA 19 -4.412 3.557 -4.903
134 1HB ALA 19 1HB ALA 19 -2.544 3.980 -3.429
135 2HB ALA 19 3HB ALA 19 -2.843 2.455 -2.543
136 3HB ALA 19 2HB ALA 19 -2.350 2.413 -4.251
137 H SER 20 H SER 20 -6.434 2.383 -4.995
138 HA SER 20 HA SER 20 -6.954 -0.340 -4.495
139 1HB SER 20 1HB SER 20 -8.558 0.890 -5.463
140 2HB SER 20 2HB SER 20 -7.738 1.066 -7.086
141 HG SER 20 HG SER 20 -8.820 -1.256 -5.830
142 H CYS 21 H CYS 21 -4.636 0.318 -6.494
143 HA CYS 21 HA CYS 21 -3.157 -2.136 -6.912
144 1HB CYS 21 1HB CYS 21 -1.973 -0.180 -6.445
145 2HB CYS 21 2HB CYS 21 -2.597 -0.069 -4.783
146 H CYS 22 H CYS 22 -4.974 -1.367 -3.806
147 HA CYS 22 HA CYS 22 -4.136 -3.953 -2.514
148 1HB CYS 22 2HB CYS 22 -4.872 -1.139 -1.434
149 2HB CYS 22 1HB CYS 22 -4.298 -2.673 -0.510
150 H GLN 23 H GLN 23 -7.202 -2.012 -2.221
151 HA GLN 23 HA GLN 23 -9.371 -3.342 -1.879
152 1HB GLN 23 2HB GLN 23 -8.573 -1.762 -4.313
153 2HB GLN 23 1HB GLN 23 -10.311 -1.834 -3.498
154 1HG GLN 23 2HG GLN 23 -7.830 -0.492 -2.257
155 2HG GLN 23 1HG GLN 23 -8.869 0.335 -3.337
156 1HE2 GLN 23 2HE2 GLN 23 -11.481 0.718 -0.798
157 2HE2 GLN 23 1HE2 GLN 23 -11.023 0.887 -2.567
158 H ARG 24 H ARG 24 -10.886 -4.581 -3.149
159 HA ARG 24 HA ARG 24 -9.938 -6.073 -5.599
160 1HB ARG 24 2HB ARG 24 -10.955 -7.414 -2.975
161 2HB ARG 24 1HB ARG 24 -11.178 -8.125 -4.529
162 1HG ARG 24 1HG ARG 24 -8.691 -8.179 -4.941
163 2HG ARG 24 2HG ARG 24 -8.419 -7.422 -3.372
164 1HD ARG 24 1HD ARG 24 -9.468 -9.421 -2.219
165 2HD ARG 24 2HD ARG 24 -9.742 -10.183 -3.796
166 HE ARG 24 HE ARG 24 -6.896 -9.395 -3.361
167 1HH1 ARG 24 1HH2 ARG 24 -9.182 -12.134 -2.853
168 2HH1 ARG 24 2HH2 ARG 24 -7.751 -13.277 -2.745
169 1HH2 ARG 24 2HH1 ARG 24 -5.416 -10.804 -3.216
170 2HH2 ARG 24 1HH1 ARG 24 -5.789 -12.578 -2.934
171 1HN NH2 25 1HC ARG 24 -13.273 -5.234 -6.619
172 2HN NH2 25 2HC ARG 24 -11.506 -5.515 -7.030
No H/Q in entry = 172