Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
11303 | 1r9i RC | 6027 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 HN PCA 1 HN GLP 1 -6.671 4.271 0.706
2 HA PCA 1 HA GLP 1 -7.098 3.860 3.247
3 1HB PCA 1 1HB GLP 1 -7.266 1.689 3.934
4 2HB PCA 1 2HB GLP 1 -5.789 1.210 3.146
5 1HG PCA 1 1HG GLP 1 -8.569 1.200 2.068
6 2HG PCA 1 2HG GLP 1 -7.188 0.176 1.621
7 H ARG 2 H ARG 2 -5.138 2.774 4.763
8 HA ARG 2 HA ARG 2 -2.840 4.528 4.182
9 1HB ARG 2 2HB ARG 2 -3.442 2.716 6.571
10 2HB ARG 2 1HB ARG 2 -2.140 3.886 6.509
11 1HG ARG 2 2HG ARG 2 -3.804 5.720 6.227
12 2HG ARG 2 1HG ARG 2 -5.109 4.550 6.322
13 1HD ARG 2 2HD ARG 2 -4.361 3.885 8.606
14 2HD ARG 2 1HD ARG 2 -3.057 5.061 8.534
15 HE ARG 2 HE ARG 2 -5.865 5.624 9.028
16 1HH1 ARG 2 1HH1 ARG 2 -2.896 6.896 7.761
17 2HH1 ARG 2 2HH1 ARG 2 -3.354 8.541 8.043
18 1HH2 ARG 2 1HH2 ARG 2 -6.459 7.694 9.393
19 2HH2 ARG 2 2HH2 ARG 2 -5.401 9.002 8.979
20 H LEU 3 H LEU 3 -3.037 2.574 2.329
21 HA LEU 3 HA LEU 3 -1.649 0.152 2.790
22 1HB LEU 3 2HB LEU 3 -1.981 1.775 0.226
23 2HB LEU 3 1HB LEU 3 -1.554 0.076 0.282
24 HG LEU 3 HG LEU 3 -4.184 1.185 1.338
25 1HD1 LEU 3 1HD1 LEU 3 -3.983 1.314 -1.145
26 2HD1 LEU 3 2HD1 LEU 3 -5.134 0.074 -0.684
27 3HD1 LEU 3 3HD1 LEU 3 -3.519 -0.379 -1.205
28 1HD2 LEU 3 1HD2 LEU 3 -3.205 -1.685 0.916
29 2HD2 LEU 3 2HD2 LEU 3 -4.807 -1.224 1.466
30 3HD2 LEU 3 3HD2 LEU 3 -3.412 -0.926 2.484
31 H CYS 4 H CYS 4 0.032 0.827 0.299
32 HA CYS 4 HA CYS 4 2.541 0.419 0.972
33 1HB CYS 4 2HB CYS 4 1.835 2.620 -0.926
34 2HB CYS 4 1HB CYS 4 3.287 1.724 -0.888
35 H CYS 5 H CYS 5 1.365 3.748 0.924
36 HA CYS 5 HA CYS 5 3.858 4.541 2.317
37 1HB CYS 5 2HB CYS 5 2.842 5.671 0.222
38 2HB CYS 5 1HB CYS 5 1.695 6.404 1.305
39 H GLY 6 H GLY 6 0.566 3.977 3.041
40 1HA GLY 6 2HA GLY 6 0.309 5.730 5.325
41 2HA GLY 6 1HA GLY 6 -0.692 4.322 4.994
42 H PHE 7 H PHE 7 0.764 2.220 5.103
43 HA PHE 7 HA PHE 7 2.499 2.309 7.513
44 1HB PHE 7 2HB PHE 7 1.369 0.211 8.367
45 2HB PHE 7 1HB PHE 7 0.323 1.602 8.341
46 HD1 PHE 7 HD1 PHE 7 1.225 -1.209 5.955
47 HD2 PHE 7 HD2 PHE 7 -1.842 1.198 7.677
48 HE1 PHE 7 HE1 PHE 7 -0.452 -2.442 4.694
49 HE2 PHE 7 HE2 PHE 7 -3.522 -0.052 6.405
50 HZ PHE 7 HZ PHE 7 -2.822 -1.874 4.899
51 HA HYP 8 HA HYP 8 5.393 0.282 5.202
52 1HB HYP 8 1HB HYP 8 6.798 0.709 6.940
53 2HB HYP 8 2HB HYP 8 6.885 -1.034 7.008
54 1HD HYP 8 1HD1 HYP 8 4.403 1.656 8.384
55 2HD HYP 8 2HD1 HYP 8 3.450 0.216 8.793
56 HOD HYP 8 HD2 HYP 8 5.796 0.472 10.212
57 HG HYP 8 HG HYP 8 5.267 -1.189 8.701
58 H LYS 9 H LYS 9 3.075 -1.679 6.688
59 HA LYS 9 HA LYS 9 4.069 -4.274 6.015
60 1HB LYS 9 2HB LYS 9 1.163 -3.351 6.188
61 2HB LYS 9 1HB LYS 9 1.697 -5.016 6.207
62 1HG LYS 9 2HG LYS 9 3.026 -4.578 8.278
63 2HG LYS 9 1HG LYS 9 2.448 -2.926 8.299
64 1HD LYS 9 2HD LYS 9 0.688 -5.410 8.513
65 2HD LYS 9 1HD LYS 9 1.155 -4.386 9.852
66 1HE LYS 9 2HE LYS 9 -0.547 -3.488 7.478
67 2HE LYS 9 1HE LYS 9 -1.128 -3.832 9.095
68 1HZ LYS 9 1HZ LYS 9 -0.808 -1.488 8.785
69 2HZ LYS 9 2HZ LYS 9 0.823 -1.728 8.376
70 3HZ LYS 9 3HZ LYS 9 0.283 -2.077 9.949
71 H SER 10 H SER 10 2.295 -1.811 4.092
72 HA SER 10 HA SER 10 1.945 -3.677 1.886
73 1HB SER 10 2HB SER 10 1.546 -0.715 2.255
74 2HB SER 10 1HB SER 10 1.106 -1.548 0.741
75 HG SER 10 HG SER 10 -0.488 -2.487 1.760
76 H CYS 11 H CYS 11 4.423 -1.427 2.894
77 HA CYS 11 HA CYS 11 5.691 -0.856 0.440
78 1HB CYS 11 2HB CYS 11 6.949 -1.279 3.137
79 2HB CYS 11 1HB CYS 11 7.820 -0.686 1.760
80 H ARG 12 H ARG 12 5.466 -3.909 1.871
81 HA ARG 12 HA ARG 12 7.979 -4.984 0.840
82 1HB ARG 12 2HB ARG 12 6.827 -5.793 2.882
83 2HB ARG 12 1HB ARG 12 5.477 -6.353 1.913
84 1HG ARG 12 2HG ARG 12 6.987 -7.960 0.728
85 2HG ARG 12 1HG ARG 12 8.343 -7.380 1.681
86 1HD ARG 12 2HD ARG 12 5.843 -8.749 2.798
87 2HD ARG 12 1HD ARG 12 7.428 -9.478 2.618
88 HE ARG 12 HE ARG 12 8.264 -8.159 4.411
89 1HH1 ARG 12 1HH1 ARG 12 4.930 -7.447 3.714
90 2HH1 ARG 12 2HH1 ARG 12 4.694 -6.616 5.213
91 1HH2 ARG 12 1HH2 ARG 12 7.968 -7.110 6.294
92 2HH2 ARG 12 2HH2 ARG 12 6.429 -6.419 6.690
93 H SER 13 H SER 13 5.111 -4.086 -0.547
94 HA SER 13 HA SER 13 4.888 -6.159 -2.597
95 1HB SER 13 2HB SER 13 2.846 -4.961 -1.782
96 2HB SER 13 1HB SER 13 3.513 -3.432 -2.376
97 HG SER 13 HG SER 13 3.265 -5.722 -4.007
98 H ARG 14 H ARG 14 5.188 -5.800 -4.795
99 HA ARG 14 HA ARG 14 7.614 -4.548 -5.534
100 1HB ARG 14 2HB ARG 14 6.606 -6.471 -6.754
101 2HB ARG 14 1HB ARG 14 5.255 -5.482 -7.243
102 1HG ARG 14 2HG ARG 14 6.719 -5.709 -9.146
103 2HG ARG 14 1HG ARG 14 6.845 -4.054 -8.602
104 1HD ARG 14 2HD ARG 14 8.833 -6.267 -7.976
105 2HD ARG 14 1HD ARG 14 9.070 -5.010 -9.182
106 HE ARG 14 HE ARG 14 8.661 -3.529 -6.937
107 1HH1 ARG 14 1HH1 ARG 14 10.665 -6.281 -7.619
108 2HH1 ARG 14 2HH1 ARG 14 11.865 -5.831 -6.456
109 1HH2 ARG 14 1HH2 ARG 14 10.181 -2.947 -5.470
110 2HH2 ARG 14 2HH2 ARG 14 11.591 -3.921 -5.225
111 H GLN 15 H GLN 15 4.283 -3.625 -6.011
112 HA GLN 15 HA GLN 15 4.775 -1.164 -7.426
113 1HB GLN 15 2HB GLN 15 2.698 -2.542 -7.581
114 2HB GLN 15 1HB GLN 15 2.315 -2.160 -5.922
115 1HG GLN 15 2HG GLN 15 2.496 -0.120 -8.184
116 2HG GLN 15 1HG GLN 15 1.003 -0.791 -7.562
117 1HE2 GLN 15 1HE2 GLN 15 1.459 -0.634 -4.767
118 2HE2 GLN 15 2HE2 GLN 15 1.602 1.003 -4.336
119 H CYS 16 H CYS 16 4.347 -1.958 -4.014
120 HA CYS 16 HA CYS 16 4.144 0.819 -3.181
121 1HB CYS 16 2HB CYS 16 4.724 -1.600 -1.532
122 2HB CYS 16 1HB CYS 16 4.361 -0.042 -0.929
123 H LYS 17 H LYS 17 6.801 -1.404 -3.486
124 HA LYS 17 HA LYS 17 8.734 -0.511 -1.763
125 1HB LYS 17 2HB LYS 17 8.953 -2.377 -3.349
126 2HB LYS 17 1HB LYS 17 9.076 -1.291 -4.696
127 1HG LYS 17 2HG LYS 17 11.080 -1.423 -2.411
128 2HG LYS 17 1HG LYS 17 11.286 -2.298 -3.895
129 1HD LYS 17 2HD LYS 17 11.377 0.745 -3.548
130 2HD LYS 17 1HD LYS 17 12.674 -0.333 -3.947
131 1HE LYS 17 2HE LYS 17 10.279 0.124 -5.757
132 2HE LYS 17 1HE LYS 17 11.868 0.832 -5.965
133 1HZ LYS 17 1HZ LYS 17 12.400 -0.951 -7.103
134 2HZ LYS 17 2HZ LYS 17 10.946 -1.729 -6.701
135 3HZ LYS 17 3HZ LYS 17 12.293 -1.867 -5.676
136 HA HYP 18 HA HYP 18 10.291 2.995 -4.461
137 1HB HYP 18 1HB HYP 18 10.177 2.404 -6.627
138 2HB HYP 18 2HB HYP 18 9.064 3.735 -6.755
139 1HD HYP 18 1HD1 HYP 18 7.702 0.100 -5.357
140 2HD HYP 18 2HD1 HYP 18 6.703 1.514 -4.999
141 HOD HYP 18 HD2 HYP 18 7.889 0.111 -7.474
142 HG HYP 18 HG HYP 18 7.268 2.371 -6.985
143 H HIS 19 H HIS 19 7.656 3.171 -2.758
144 HA HIS 19 HA HIS 19 6.698 5.857 -3.433
145 1HB HIS 19 2HB HIS 19 6.102 4.003 -1.084
146 2HB HIS 19 1HB HIS 19 5.307 5.549 -1.334
147 HD1 HIS 19 HD1 HIS 19 3.104 4.152 -1.647
148 HD2 HIS 19 HD2 HIS 19 5.827 3.471 -4.611
149 HE1 HIS 19 HE1 HIS 19 1.883 3.036 -3.477
150 H ARG 20 H ARG 20 6.644 7.556 -1.809
151 HA ARG 20 HA ARG 20 9.283 8.266 -0.947
152 1HB ARG 20 2HB ARG 20 6.588 9.458 -0.146
153 2HB ARG 20 1HB ARG 20 8.138 10.228 0.120
154 1HG ARG 20 2HG ARG 20 6.968 9.531 -2.611
155 2HG ARG 20 1HG ARG 20 6.996 11.127 -1.895
156 1HD ARG 20 2HD ARG 20 9.522 11.059 -1.886
157 2HD ARG 20 1HD ARG 20 9.457 9.479 -2.653
158 HE ARG 20 HE ARG 20 8.879 10.480 -4.679
159 1HH1 ARG 20 1HH1 ARG 20 8.572 12.743 -2.069
160 2HH1 ARG 20 2HH1 ARG 20 8.339 14.097 -3.124
161 1HH2 ARG 20 1HH2 ARG 20 8.581 12.180 -6.027
162 2HH2 ARG 20 2HH2 ARG 20 8.343 13.775 -5.394
163 H CYS 21 H CYS 21 6.629 6.730 0.661
164 HA CYS 21 HA CYS 21 7.817 6.992 3.348
165 1HB CYS 21 2HB CYS 21 5.568 5.329 2.357
166 2HB CYS 21 1HB CYS 21 5.963 5.503 4.039
167 H CY3 22 H CY3 22 7.996 4.894 0.680
168 HA CY3 22 HA CY3 22 9.174 2.669 2.289
169 1HB CY3 22 1HB CY3 22 8.637 1.274 0.354
170 2HB CY3 22 2HB CY3 22 8.127 2.671 -0.548
171 1HN1 CY3 22 1H CY3 22 10.066 5.382 0.738
172 2HN1 CY3 22 2H CY3 22 11.524 4.901 0.036
Start of MODEL 2
1 HN PCA 1 HN GLP 1 -7.385 5.925 3.137
2 HA PCA 1 HA GLP 1 -5.484 7.709 2.770
3 1HB PCA 1 1HB GLP 1 -4.277 8.187 4.600
4 2HB PCA 1 2HB GLP 1 -3.664 6.562 4.684
5 1HG PCA 1 1HG GLP 1 -5.596 7.734 6.434
6 2HG PCA 1 2HG GLP 1 -5.074 6.038 6.403
7 H ARG 2 H ARG 2 -3.119 7.104 2.282
8 HA ARG 2 HA ARG 2 -3.171 4.891 0.427
9 1HB ARG 2 2HB ARG 2 -0.897 6.674 1.389
10 2HB ARG 2 1HB ARG 2 -0.711 5.487 0.117
11 1HG ARG 2 2HG ARG 2 -1.036 7.711 -0.858
12 2HG ARG 2 1HG ARG 2 -2.399 6.693 -1.256
13 1HD ARG 2 2HD ARG 2 -3.782 7.799 0.454
14 2HD ARG 2 1HD ARG 2 -2.409 8.780 0.973
15 HE ARG 2 HE ARG 2 -2.612 9.278 -1.738
16 1HH1 ARG 2 1HH1 ARG 2 -4.814 9.392 0.944
17 2HH1 ARG 2 2HH1 ARG 2 -5.775 10.648 0.241
18 1HH2 ARG 2 1HH2 ARG 2 -3.813 10.871 -2.635
19 2HH2 ARG 2 2HH2 ARG 2 -5.200 11.501 -1.811
20 H LEU 3 H LEU 3 -2.704 2.900 0.805
21 HA LEU 3 HA LEU 3 -2.203 1.755 3.343
22 1HB LEU 3 2HB LEU 3 -1.584 0.577 0.585
23 2HB LEU 3 1HB LEU 3 -1.609 -0.318 2.084
24 HG LEU 3 HG LEU 3 -4.031 0.106 2.344
25 1HD1 LEU 3 1HD1 LEU 3 -4.308 2.234 1.082
26 2HD1 LEU 3 2HD1 LEU 3 -5.365 0.997 0.461
27 3HD1 LEU 3 3HD1 LEU 3 -3.898 1.403 -0.411
28 1HD2 LEU 3 1HD2 LEU 3 -3.207 -1.103 -0.331
29 2HD2 LEU 3 2HD2 LEU 3 -4.732 -1.404 0.487
30 3HD2 LEU 3 3HD2 LEU 3 -3.225 -1.932 1.216
31 H CYS 4 H CYS 4 0.022 1.536 0.650
32 HA CYS 4 HA CYS 4 2.440 0.928 1.709
33 1HB CYS 4 2HB CYS 4 2.250 3.230 -0.230
34 2HB CYS 4 1HB CYS 4 3.503 2.089 -0.030
35 H CYS 5 H CYS 5 1.312 4.233 1.365
36 HA CYS 5 HA CYS 5 3.387 5.241 3.218
37 1HB CYS 5 2HB CYS 5 2.664 6.289 0.957
38 2HB CYS 5 1HB CYS 5 1.231 6.826 1.786
39 H GLY 6 H GLY 6 1.869 3.613 4.571
40 1HA GLY 6 2HA GLY 6 0.549 5.292 6.564
41 2HA GLY 6 1HA GLY 6 -0.547 4.192 5.724
42 H PHE 7 H PHE 7 1.290 2.075 5.358
43 HA PHE 7 HA PHE 7 2.365 1.283 7.931
44 1HB PHE 7 2HB PHE 7 0.810 -0.696 8.204
45 2HB PHE 7 1HB PHE 7 0.009 0.844 8.393
46 HD1 PHE 7 HD1 PHE 7 -1.824 1.428 6.988
47 HD2 PHE 7 HD2 PHE 7 0.617 -1.895 5.941
48 HE1 PHE 7 HE1 PHE 7 -3.436 0.792 5.254
49 HE2 PHE 7 HE2 PHE 7 -1.001 -2.538 4.208
50 HZ PHE 7 HZ PHE 7 -3.026 -1.197 3.862
51 HA HYP 8 HA HYP 8 5.157 -0.638 5.480
52 1HB HYP 8 1HB HYP 8 6.416 -0.742 7.383
53 2HB HYP 8 2HB HYP 8 6.322 -2.460 7.066
54 1HD HYP 8 1HD1 HYP 8 4.046 0.184 8.795
55 2HD HYP 8 2HD1 HYP 8 2.874 -1.147 8.827
56 HOD HYP 8 HD2 HYP 8 5.067 -1.629 10.433
57 HG HYP 8 HG HYP 8 4.505 -2.767 8.527
58 H LYS 9 H LYS 9 2.514 -2.558 6.375
59 HA LYS 9 HA LYS 9 3.272 -5.080 5.264
60 1HB LYS 9 2HB LYS 9 0.468 -3.843 5.351
61 2HB LYS 9 1HB LYS 9 0.819 -5.500 4.972
62 1HG LYS 9 2HG LYS 9 0.070 -5.355 7.275
63 2HG LYS 9 1HG LYS 9 1.736 -5.881 7.227
64 1HD LYS 9 2HD LYS 9 2.519 -3.634 7.887
65 2HD LYS 9 1HD LYS 9 0.875 -3.015 7.824
66 1HE LYS 9 2HE LYS 9 1.912 -5.207 9.677
67 2HE LYS 9 1HE LYS 9 1.592 -3.543 10.142
68 1HZ LYS 9 1HZ LYS 9 -0.284 -5.688 9.499
69 2HZ LYS 9 2HZ LYS 9 -0.742 -4.088 9.154
70 3HZ LYS 9 3HZ LYS 9 -0.337 -4.531 10.744
71 H SER 10 H SER 10 1.856 -2.111 3.783
72 HA SER 10 HA SER 10 1.749 -3.417 1.179
73 1HB SER 10 2HB SER 10 1.284 -0.582 2.189
74 2HB SER 10 1HB SER 10 0.998 -1.071 0.499
75 HG SER 10 HG SER 10 -0.754 -1.949 1.204
76 H CYS 11 H CYS 11 3.895 -1.080 2.859
77 HA CYS 11 HA CYS 11 5.586 -0.473 0.678
78 1HB CYS 11 2HB CYS 11 6.262 -0.746 3.586
79 2HB CYS 11 1HB CYS 11 7.438 -0.246 2.411
80 H ARG 12 H ARG 12 5.322 -3.435 2.349
81 HA ARG 12 HA ARG 12 7.975 -4.434 1.622
82 1HB ARG 12 2HB ARG 12 6.686 -5.000 3.724
83 2HB ARG 12 1HB ARG 12 5.547 -5.891 2.739
84 1HG ARG 12 2HG ARG 12 7.339 -7.459 2.036
85 2HG ARG 12 1HG ARG 12 8.527 -6.514 2.920
86 1HD ARG 12 2HD ARG 12 7.214 -6.975 5.029
87 2HD ARG 12 1HD ARG 12 6.129 -7.985 4.090
88 HE ARG 12 HE ARG 12 8.054 -9.453 3.555
89 1HH1 ARG 12 1HH1 ARG 12 8.436 -7.230 6.229
90 2HH1 ARG 12 2HH1 ARG 12 9.689 -8.180 6.942
91 1HH2 ARG 12 1HH2 ARG 12 9.632 -10.624 4.473
92 2HH2 ARG 12 2HH2 ARG 12 10.374 -10.107 5.951
93 H SER 13 H SER 13 5.607 -3.682 -0.335
94 HA SER 13 HA SER 13 5.757 -6.147 -2.037
95 1HB SER 13 2HB SER 13 3.662 -5.371 -3.116
96 2HB SER 13 1HB SER 13 3.410 -5.391 -1.365
97 HG SER 13 HG SER 13 2.919 -3.373 -1.701
98 H ARG 14 H ARG 14 5.736 -5.722 -4.346
99 HA ARG 14 HA ARG 14 7.898 -3.992 -5.132
100 1HB ARG 14 2HB ARG 14 7.406 -6.163 -6.228
101 2HB ARG 14 1HB ARG 14 5.867 -5.542 -6.788
102 1HG ARG 14 2HG ARG 14 7.076 -3.802 -8.139
103 2HG ARG 14 1HG ARG 14 8.610 -4.436 -7.563
104 1HD ARG 14 2HD ARG 14 8.070 -5.318 -9.812
105 2HD ARG 14 1HD ARG 14 8.074 -6.637 -8.641
106 HE ARG 14 HE ARG 14 5.442 -5.796 -8.652
107 1HH1 ARG 14 1HH1 ARG 14 7.703 -6.798 -11.083
108 2HH1 ARG 14 2HH1 ARG 14 6.472 -7.443 -12.115
109 1HH2 ARG 14 1HH2 ARG 14 3.876 -6.603 -9.938
110 2HH2 ARG 14 2HH2 ARG 14 4.272 -7.332 -11.459
111 H GLN 15 H GLN 15 4.422 -3.817 -5.331
112 HA GLN 15 HA GLN 15 4.133 -1.602 -7.092
113 1HB GLN 15 2HB GLN 15 2.300 -3.126 -6.447
114 2HB GLN 15 1HB GLN 15 2.371 -2.550 -4.794
115 1HG GLN 15 2HG GLN 15 1.712 -0.257 -5.577
116 2HG GLN 15 1HG GLN 15 1.653 -0.850 -7.232
117 1HE2 GLN 15 1HE2 GLN 15 0.319 -1.717 -3.994
118 2HE2 GLN 15 2HE2 GLN 15 -1.213 -2.156 -4.579
119 H CYS 16 H CYS 16 4.355 -1.753 -3.578
120 HA CYS 16 HA CYS 16 4.299 1.144 -3.259
121 1HB CYS 16 2HB CYS 16 4.963 -0.976 -1.259
122 2HB CYS 16 1HB CYS 16 4.661 0.682 -0.927
123 H LYS 17 H LYS 17 6.763 -1.174 -3.740
124 HA LYS 17 HA LYS 17 8.941 -0.281 -2.324
125 1HB LYS 17 2HB LYS 17 8.963 -2.254 -3.766
126 2HB LYS 17 1HB LYS 17 8.878 -1.290 -5.212
127 1HG LYS 17 2HG LYS 17 11.166 -2.030 -4.869
128 2HG LYS 17 1HG LYS 17 11.112 -0.293 -4.662
129 1HD LYS 17 2HD LYS 17 11.047 -0.597 -2.177
130 2HD LYS 17 1HD LYS 17 11.061 -2.340 -2.391
131 1HE LYS 17 2HE LYS 17 13.284 -2.142 -3.533
132 2HE LYS 17 1HE LYS 17 13.248 -0.403 -3.263
133 1HZ LYS 17 1HZ LYS 17 13.056 -2.409 -1.101
134 2HZ LYS 17 2HZ LYS 17 13.251 -0.731 -0.933
135 3HZ LYS 17 3HZ LYS 17 14.507 -1.671 -1.587
136 HA HYP 18 HA HYP 18 10.357 2.885 -5.592
137 1HB HYP 18 1HB HYP 18 9.601 2.226 -7.643
138 2HB HYP 18 2HB HYP 18 8.791 3.771 -7.547
139 1HD HYP 18 1HD1 HYP 18 8.067 0.152 -6.340
140 2HD HYP 18 2HD1 HYP 18 6.777 0.929 -5.409
141 HOD HYP 18 HD2 HYP 18 6.506 0.872 -8.087
142 HG HYP 18 HG HYP 18 6.778 2.812 -6.744
143 H HIS 19 H HIS 19 7.650 3.264 -3.659
144 HA HIS 19 HA HIS 19 7.337 6.145 -4.036
145 1HB HIS 19 2HB HIS 19 6.228 4.255 -1.910
146 2HB HIS 19 1HB HIS 19 5.741 5.933 -2.113
147 HD1 HIS 19 HD1 HIS 19 3.838 6.211 -3.705
148 HD2 HIS 19 HD2 HIS 19 5.742 2.681 -4.446
149 HE1 HIS 19 HE1 HIS 19 2.538 5.074 -5.463
150 H ARG 20 H ARG 20 7.960 7.740 -2.749
151 HA ARG 20 HA ARG 20 10.444 7.450 -1.327
152 1HB ARG 20 2HB ARG 20 8.459 9.771 -1.341
153 2HB ARG 20 1HB ARG 20 10.107 9.867 -0.767
154 1HG ARG 20 2HG ARG 20 9.306 9.205 -3.634
155 2HG ARG 20 1HG ARG 20 9.852 10.774 -3.081
156 1HD ARG 20 2HD ARG 20 12.048 9.808 -2.447
157 2HD ARG 20 1HD ARG 20 11.533 8.220 -2.992
158 HE ARG 20 HE ARG 20 11.861 10.625 -4.743
159 1HH1 ARG 20 1HH1 ARG 20 11.691 7.155 -4.371
160 2HH1 ARG 20 2HH1 ARG 20 12.124 6.878 -6.021
161 1HH2 ARG 20 1HH2 ARG 20 12.398 10.254 -6.805
162 2HH2 ARG 20 2HH2 ARG 20 12.527 8.638 -7.414
163 H CYS 21 H CYS 21 7.182 7.117 -0.412
164 HA CYS 21 HA CYS 21 7.439 7.749 2.414
165 1HB CYS 21 2HB CYS 21 5.492 5.881 1.047
166 2HB CYS 21 1HB CYS 21 5.345 6.491 2.665
167 H CY3 22 H CY3 22 7.929 5.038 0.371
168 HA CY3 22 HA CY3 22 8.697 3.242 2.623
169 1HB CY3 22 1HB CY3 22 8.388 1.448 0.943
170 2HB CY3 22 2HB CY3 22 8.069 2.641 -0.279
171 1HN1 CY3 22 1H CY3 22 9.932 5.374 0.385
172 2HN1 CY3 22 2H CY3 22 11.472 4.735 0.163
Start of MODEL 3
1 HN PCA 1 HN GLP 1 -5.715 5.463 -2.875
2 HA PCA 1 HA GLP 1 -6.059 5.392 -0.336
3 1HB PCA 1 1HB GLP 1 -7.498 3.662 0.029
4 2HB PCA 1 2HB GLP 1 -6.059 2.742 0.365
5 1HG PCA 1 1HG GLP 1 -7.794 2.006 -1.608
6 2HG PCA 1 2HG GLP 1 -6.044 1.750 -1.797
7 H ARG 2 H ARG 2 -4.364 5.440 1.019
8 HA ARG 2 HA ARG 2 -1.724 4.634 -0.046
9 1HB ARG 2 2HB ARG 2 -2.526 6.411 2.289
10 2HB ARG 2 1HB ARG 2 -0.870 6.051 1.872
11 1HG ARG 2 2HG ARG 2 -1.521 8.244 0.975
12 2HG ARG 2 1HG ARG 2 -1.131 7.140 -0.320
13 1HD ARG 2 2HD ARG 2 -3.156 8.529 -0.804
14 2HD ARG 2 1HD ARG 2 -3.530 6.827 -0.843
15 HE ARG 2 HE ARG 2 -4.865 7.115 1.086
16 1HH1 ARG 2 1HH1 ARG 2 -2.849 9.886 0.552
17 2HH1 ARG 2 2HH1 ARG 2 -3.644 10.836 1.762
18 1HH2 ARG 2 1HH2 ARG 2 -5.879 8.294 2.616
19 2HH2 ARG 2 2HH2 ARG 2 -5.387 9.921 2.951
20 H LEU 3 H LEU 3 -1.951 2.369 0.334
21 HA LEU 3 HA LEU 3 -2.209 1.367 3.084
22 1HB LEU 3 2HB LEU 3 -1.369 -0.080 0.518
23 2HB LEU 3 1HB LEU 3 -1.644 -0.855 2.059
24 HG LEU 3 HG LEU 3 -4.029 -0.212 1.997
25 1HD1 LEU 3 1HD1 LEU 3 -3.946 1.820 0.573
26 2HD1 LEU 3 2HD1 LEU 3 -5.045 0.634 -0.084
27 3HD1 LEU 3 3HD1 LEU 3 -3.457 0.843 -0.804
28 1HD2 LEU 3 1HD2 LEU 3 -3.306 -2.395 1.105
29 2HD2 LEU 3 2HD2 LEU 3 -3.034 -1.684 -0.478
30 3HD2 LEU 3 3HD2 LEU 3 -4.662 -1.789 0.170
31 H CYS 4 H CYS 4 0.189 1.334 0.582
32 HA CYS 4 HA CYS 4 2.515 0.444 1.778
33 1HB CYS 4 2HB CYS 4 2.528 2.772 -0.151
34 2HB CYS 4 1HB CYS 4 3.702 1.555 0.098
35 H CYS 5 H CYS 5 1.709 3.833 1.333
36 HA CYS 5 HA CYS 5 3.759 4.792 3.116
37 1HB CYS 5 2HB CYS 5 2.725 6.033 1.146
38 2HB CYS 5 1HB CYS 5 1.320 6.312 2.142
39 H GLY 6 H GLY 6 0.267 4.406 3.409
40 1HA GLY 6 2HA GLY 6 -0.143 5.614 5.929
41 2HA GLY 6 1HA GLY 6 -1.127 4.302 5.286
42 H PHE 7 H PHE 7 0.963 2.417 5.098
43 HA PHE 7 HA PHE 7 2.146 2.030 7.710
44 1HB PHE 7 2HB PHE 7 0.841 -0.082 8.217
45 2HB PHE 7 1HB PHE 7 -0.113 1.382 8.294
46 HD1 PHE 7 HD1 PHE 7 0.676 -1.536 6.180
47 HD2 PHE 7 HD2 PHE 7 -1.991 1.702 6.818
48 HE1 PHE 7 HE1 PHE 7 -0.886 -2.514 4.550
49 HE2 PHE 7 HE2 PHE 7 -3.556 0.739 5.192
50 HZ PHE 7 HZ PHE 7 -3.007 -1.372 4.054
51 HA HYP 8 HA HYP 8 5.058 0.150 5.189
52 1HB HYP 8 1HB HYP 8 6.528 0.636 6.850
53 2HB HYP 8 2HB HYP 8 6.637 -1.103 6.975
54 1HD HYP 8 1HD1 HYP 8 4.215 1.631 8.320
55 2HD HYP 8 2HD1 HYP 8 3.263 0.229 8.854
56 HOD HYP 8 HD2 HYP 8 6.688 -0.225 9.754
57 HG HYP 8 HG HYP 8 5.068 -1.210 8.730
58 H LYS 9 H LYS 9 2.729 -1.763 6.635
59 HA LYS 9 HA LYS 9 3.744 -4.387 6.130
60 1HB LYS 9 2HB LYS 9 1.650 -3.894 7.493
61 2HB LYS 9 1HB LYS 9 0.839 -3.476 5.992
62 1HG LYS 9 2HG LYS 9 1.192 -5.743 5.095
63 2HG LYS 9 1HG LYS 9 2.052 -6.201 6.551
64 1HD LYS 9 2HD LYS 9 -0.264 -7.021 6.646
65 2HD LYS 9 1HD LYS 9 -0.022 -5.807 7.885
66 1HE LYS 9 2HE LYS 9 -1.128 -4.098 6.450
67 2HE LYS 9 1HE LYS 9 -1.326 -5.292 5.172
68 1HZ LYS 9 1HZ LYS 9 -2.732 -6.571 6.587
69 2HZ LYS 9 2HZ LYS 9 -3.305 -4.973 6.549
70 3HZ LYS 9 3HZ LYS 9 -2.446 -5.535 7.903
71 H SER 10 H SER 10 2.068 -1.980 4.017
72 HA SER 10 HA SER 10 1.997 -3.959 1.853
73 1HB SER 10 2HB SER 10 1.262 -1.017 2.025
74 2HB SER 10 1HB SER 10 1.037 -1.994 0.560
75 HG SER 10 HG SER 10 -0.717 -2.566 1.573
76 H CYS 11 H CYS 11 4.309 -1.683 3.039
77 HA CYS 11 HA CYS 11 5.650 -0.966 0.651
78 1HB CYS 11 2HB CYS 11 6.789 -1.409 3.395
79 2HB CYS 11 1HB CYS 11 7.705 -0.755 2.077
80 H ARG 12 H ARG 12 5.417 -4.074 1.948
81 HA ARG 12 HA ARG 12 8.015 -5.061 1.044
82 1HB ARG 12 2HB ARG 12 6.754 -6.023 2.978
83 2HB ARG 12 1HB ARG 12 5.488 -6.548 1.886
84 1HG ARG 12 2HG ARG 12 7.115 -8.021 0.700
85 2HG ARG 12 1HG ARG 12 8.398 -7.464 1.760
86 1HD ARG 12 2HD ARG 12 7.148 -8.390 3.722
87 2HD ARG 12 1HD ARG 12 5.885 -8.969 2.644
88 HE ARG 12 HE ARG 12 8.526 -10.147 3.018
89 1HH1 ARG 12 1HH1 ARG 12 5.842 -9.784 0.851
90 2HH1 ARG 12 2HH1 ARG 12 6.203 -11.241 -0.012
91 1HH2 ARG 12 1HH2 ARG 12 8.999 -11.983 1.939
92 2HH2 ARG 12 2HH2 ARG 12 8.016 -12.506 0.610
93 H SER 13 H SER 13 5.094 -4.303 -0.431
94 HA SER 13 HA SER 13 5.235 -6.243 -2.629
95 1HB SER 13 2HB SER 13 3.004 -5.488 -1.800
96 2HB SER 13 1HB SER 13 3.407 -3.819 -2.234
97 HG SER 13 HG SER 13 3.792 -5.802 -4.159
98 H ARG 14 H ARG 14 5.798 -5.805 -4.695
99 HA ARG 14 HA ARG 14 7.872 -3.996 -5.249
100 1HB ARG 14 2HB ARG 14 7.434 -5.987 -6.630
101 2HB ARG 14 1HB ARG 14 5.913 -5.312 -7.173
102 1HG ARG 14 2HG ARG 14 7.661 -5.017 -8.895
103 2HG ARG 14 1HG ARG 14 7.115 -3.460 -8.320
104 1HD ARG 14 2HD ARG 14 9.154 -3.347 -6.809
105 2HD ARG 14 1HD ARG 14 9.669 -4.898 -7.452
106 HE ARG 14 HE ARG 14 10.313 -3.832 -9.444
107 1HH1 ARG 14 1HH1 ARG 14 8.377 -1.723 -7.493
108 2HH1 ARG 14 2HH1 ARG 14 8.694 -0.332 -8.474
109 1HH2 ARG 14 1HH2 ARG 14 10.730 -2.089 -10.700
110 2HH2 ARG 14 2HH2 ARG 14 10.047 -0.543 -10.317
111 H GLN 15 H GLN 15 4.421 -3.701 -5.794
112 HA GLN 15 HA GLN 15 4.342 -1.290 -7.263
113 1HB GLN 15 2HB GLN 15 2.399 -2.800 -6.909
114 2HB GLN 15 1HB GLN 15 2.361 -2.365 -5.212
115 1HG GLN 15 2HG GLN 15 1.864 0.010 -5.827
116 2HG GLN 15 1HG GLN 15 1.923 -0.423 -7.532
117 1HE2 GLN 15 1HE2 GLN 15 0.245 -1.345 -4.488
118 2HE2 GLN 15 2HE2 GLN 15 -1.230 -1.726 -5.236
119 H CYS 16 H CYS 16 4.643 -1.863 -3.829
120 HA CYS 16 HA CYS 16 4.387 0.956 -3.126
121 1HB CYS 16 2HB CYS 16 5.215 -1.371 -1.436
122 2HB CYS 16 1HB CYS 16 4.906 0.231 -0.887
123 H LYS 17 H LYS 17 7.054 -1.167 -3.816
124 HA LYS 17 HA LYS 17 9.143 -0.029 -2.355
125 1HB LYS 17 2HB LYS 17 9.320 -0.950 -5.266
126 2HB LYS 17 1HB LYS 17 10.669 -0.759 -4.175
127 1HG LYS 17 2HG LYS 17 8.352 -2.665 -3.786
128 2HG LYS 17 1HG LYS 17 9.933 -3.120 -4.379
129 1HD LYS 17 2HD LYS 17 10.928 -2.414 -2.191
130 2HD LYS 17 1HD LYS 17 9.324 -1.994 -1.603
131 1HE LYS 17 2HE LYS 17 8.560 -4.327 -1.964
132 2HE LYS 17 1HE LYS 17 10.166 -4.769 -2.528
133 1HZ LYS 17 1HZ LYS 17 9.643 -3.609 0.141
134 2HZ LYS 17 2HZ LYS 17 11.081 -4.318 -0.422
135 3HZ LYS 17 3HZ LYS 17 9.703 -5.278 -0.167
136 HA HYP 18 HA HYP 18 10.023 3.312 -5.683
137 1HB HYP 18 1HB HYP 18 9.190 2.809 -7.719
138 2HB HYP 18 2HB HYP 18 8.063 4.096 -7.369
139 1HD HYP 18 1HD1 HYP 18 8.212 0.300 -6.420
140 2HD HYP 18 2HD1 HYP 18 6.835 0.779 -5.415
141 HOD HYP 18 HD2 HYP 18 6.960 0.576 -8.091
142 HG HYP 18 HG HYP 18 6.385 2.632 -6.673
143 H HIS 19 H HIS 19 7.613 3.157 -3.430
144 HA HIS 19 HA HIS 19 6.799 5.965 -3.492
145 1HB HIS 19 2HB HIS 19 6.376 3.804 -1.364
146 2HB HIS 19 1HB HIS 19 5.618 5.386 -1.355
147 HD1 HIS 19 HD1 HIS 19 3.259 4.638 -1.773
148 HD2 HIS 19 HD2 HIS 19 5.743 3.073 -4.607
149 HE1 HIS 19 HE1 HIS 19 1.809 3.600 -3.475
150 H ARG 20 H ARG 20 7.609 7.565 -2.372
151 HA ARG 20 HA ARG 20 10.260 7.349 -1.249
152 1HB ARG 20 2HB ARG 20 8.237 9.627 -1.052
153 2HB ARG 20 1HB ARG 20 9.955 9.760 -0.717
154 1HG ARG 20 2HG ARG 20 10.472 9.126 -3.072
155 2HG ARG 20 1HG ARG 20 8.758 8.980 -3.414
156 1HD ARG 20 2HD ARG 20 8.463 11.416 -2.809
157 2HD ARG 20 1HD ARG 20 10.200 11.524 -2.557
158 HE ARG 20 HE ARG 20 10.518 11.512 -4.880
159 1HH1 ARG 20 1HH1 ARG 20 7.302 10.497 -4.080
160 2HH1 ARG 20 2HH1 ARG 20 6.763 10.517 -5.725
161 1HH2 ARG 20 1HH2 ARG 20 9.857 11.540 -6.971
162 2HH2 ARG 20 2HH2 ARG 20 8.228 11.114 -7.384
163 H CYS 21 H CYS 21 7.145 6.867 -0.040
164 HA CYS 21 HA CYS 21 7.605 7.508 2.766
165 1HB CYS 21 2HB CYS 21 5.593 5.613 1.535
166 2HB CYS 21 1HB CYS 21 5.535 6.268 3.145
167 H CY3 22 H CY3 22 7.925 4.809 0.644
168 HA CY3 22 HA CY3 22 8.892 2.987 2.797
169 1HB CY3 22 1HB CY3 22 8.625 1.233 1.079
170 2HB CY3 22 2HB CY3 22 8.202 2.430 -0.105
171 1HN1 CY3 22 1H CY3 22 9.889 5.191 0.477
172 2HN1 CY3 22 2H CY3 22 11.457 4.657 0.190
Start of MODEL 4
1 HN PCA 1 HN GLP 1 -5.606 7.789 0.736
2 HA PCA 1 HA GLP 1 -5.944 5.250 0.712
3 1HB PCA 1 1HB GLP 1 -6.721 4.754 -1.383
4 2HB PCA 1 2HB GLP 1 -5.061 4.393 -1.758
5 1HG PCA 1 1HG GLP 1 -6.469 6.304 -3.113
6 2HG PCA 1 2HG GLP 1 -4.718 6.459 -2.840
7 H ARG 2 H ARG 2 -4.253 5.811 2.209
8 HA ARG 2 HA ARG 2 -1.458 5.483 1.233
9 1HB ARG 2 2HB ARG 2 -2.528 6.330 3.956
10 2HB ARG 2 1HB ARG 2 -0.833 6.251 3.511
11 1HG ARG 2 2HG ARG 2 -1.242 7.941 1.702
12 2HG ARG 2 1HG ARG 2 -2.930 8.025 2.174
13 1HD ARG 2 2HD ARG 2 -1.632 9.882 3.199
14 2HD ARG 2 1HD ARG 2 -2.265 8.808 4.445
15 HE ARG 2 HE ARG 2 0.354 7.941 3.638
16 1HH1 ARG 2 1HH1 ARG 2 -1.298 10.405 5.427
17 2HH1 ARG 2 2HH1 ARG 2 0.040 10.695 6.484
18 1HH2 ARG 2 1HH2 ARG 2 2.059 8.285 4.961
19 2HH2 ARG 2 2HH2 ARG 2 1.976 9.476 6.216
20 H LEU 3 H LEU 3 -1.548 3.278 0.823
21 HA LEU 3 HA LEU 3 -2.135 1.420 3.036
22 1HB LEU 3 2HB LEU 3 -1.191 0.892 0.172
23 2HB LEU 3 1HB LEU 3 -1.567 -0.356 1.333
24 HG LEU 3 HG LEU 3 -3.933 0.379 1.388
25 1HD1 LEU 3 1HD1 LEU 3 -3.158 2.311 -0.841
26 2HD1 LEU 3 2HD1 LEU 3 -3.707 2.780 0.761
27 3HD1 LEU 3 3HD1 LEU 3 -4.796 1.951 -0.319
28 1HD2 LEU 3 1HD2 LEU 3 -4.494 -0.438 -0.903
29 2HD2 LEU 3 2HD2 LEU 3 -3.213 -1.392 -0.179
30 3HD2 LEU 3 3HD2 LEU 3 -2.827 -0.186 -1.396
31 H CYS 4 H CYS 4 0.439 1.711 0.739
32 HA CYS 4 HA CYS 4 2.543 0.449 2.048
33 1HB CYS 4 2HB CYS 4 2.911 2.841 0.226
34 2HB CYS 4 1HB CYS 4 3.976 1.520 0.497
35 H CYS 5 H CYS 5 2.055 3.912 1.769
36 HA CYS 5 HA CYS 5 4.116 4.588 3.685
37 1HB CYS 5 2HB CYS 5 3.235 6.011 1.733
38 2HB CYS 5 1HB CYS 5 1.884 6.410 2.759
39 H GLY 6 H GLY 6 0.603 4.394 3.823
40 1HA GLY 6 2HA GLY 6 0.252 5.518 6.426
41 2HA GLY 6 1HA GLY 6 -0.879 4.424 5.644
42 H PHE 7 H PHE 7 0.965 2.262 5.340
43 HA PHE 7 HA PHE 7 1.968 1.549 7.963
44 1HB PHE 7 2HB PHE 7 0.388 -0.403 8.279
45 2HB PHE 7 1HB PHE 7 -0.388 1.160 8.402
46 HD1 PHE 7 HD1 PHE 7 -2.069 1.841 6.795
47 HD2 PHE 7 HD2 PHE 7 0.116 -1.754 6.209
48 HE1 PHE 7 HE1 PHE 7 -3.640 1.177 5.033
49 HE2 PHE 7 HE2 PHE 7 -1.458 -2.429 4.440
50 HZ PHE 7 HZ PHE 7 -3.337 -0.959 3.849
51 HA HYP 8 HA HYP 8 4.795 -0.491 5.600
52 1HB HYP 8 1HB HYP 8 6.113 -0.403 7.444
53 2HB HYP 8 2HB HYP 8 6.001 -2.144 7.346
54 1HD HYP 8 1HD1 HYP 8 3.798 0.711 8.787
55 2HD HYP 8 2HD1 HYP 8 2.621 -0.593 9.045
56 HOD HYP 8 HD2 HYP 8 5.764 0.020 9.649
57 HG HYP 8 HG HYP 8 4.231 -2.251 8.898
58 H LYS 9 H LYS 9 2.129 -2.275 6.592
59 HA LYS 9 HA LYS 9 2.915 -4.906 5.816
60 1HB LYS 9 2HB LYS 9 0.799 -4.399 7.114
61 2HB LYS 9 1HB LYS 9 0.125 -3.664 5.674
62 1HG LYS 9 2HG LYS 9 -0.739 -5.930 5.912
63 2HG LYS 9 1HG LYS 9 0.212 -5.785 4.452
64 1HD LYS 9 2HD LYS 9 2.162 -6.848 5.632
65 2HD LYS 9 1HD LYS 9 1.197 -6.969 7.094
66 1HE LYS 9 2HE LYS 9 1.209 -9.112 5.838
67 2HE LYS 9 1HE LYS 9 -0.417 -8.442 5.873
68 1HZ LYS 9 1HZ LYS 9 -0.308 -7.826 3.684
69 2HZ LYS 9 2HZ LYS 9 0.560 -9.285 3.672
70 3HZ LYS 9 3HZ LYS 9 1.389 -7.803 3.645
71 H SER 10 H SER 10 1.631 -2.123 3.928
72 HA SER 10 HA SER 10 1.568 -3.821 1.513
73 1HB SER 10 2HB SER 10 1.013 -0.865 1.988
74 2HB SER 10 1HB SER 10 0.759 -1.689 0.438
75 HG SER 10 HG SER 10 -0.303 -2.451 2.956
76 H CYS 11 H CYS 11 3.498 -1.365 3.008
77 HA CYS 11 HA CYS 11 5.258 -0.459 1.099
78 1HB CYS 11 2HB CYS 11 5.067 0.252 3.406
79 2HB CYS 11 1HB CYS 11 5.784 -1.238 3.925
80 H ARG 12 H ARG 12 5.157 -3.661 2.271
81 HA ARG 12 HA ARG 12 7.890 -4.417 1.616
82 1HB ARG 12 2HB ARG 12 6.582 -5.411 3.458
83 2HB ARG 12 1HB ARG 12 5.423 -6.047 2.314
84 1HG ARG 12 2HG ARG 12 7.196 -7.505 1.315
85 2HG ARG 12 1HG ARG 12 8.364 -6.851 2.453
86 1HD ARG 12 2HD ARG 12 5.813 -8.359 3.181
87 2HD ARG 12 1HD ARG 12 7.441 -9.031 3.247
88 HE ARG 12 HE ARG 12 7.701 -6.836 4.835
89 1HH1 ARG 12 1HH1 ARG 12 5.324 -9.367 4.724
90 2HH1 ARG 12 2HH1 ARG 12 4.981 -9.260 6.417
91 1HH2 ARG 12 1HH2 ARG 12 7.276 -6.697 6.971
92 2HH2 ARG 12 2HH2 ARG 12 6.099 -7.733 7.707
93 H SER 13 H SER 13 5.158 -3.959 -0.300
94 HA SER 13 HA SER 13 5.776 -6.057 -2.269
95 1HB SER 13 2HB SER 13 3.773 -5.157 -3.478
96 2HB SER 13 1HB SER 13 3.389 -5.461 -1.778
97 HG SER 13 HG SER 13 2.954 -3.425 -1.685
98 H ARG 14 H ARG 14 6.236 -5.672 -4.422
99 HA ARG 14 HA ARG 14 8.287 -3.771 -4.948
100 1HB ARG 14 2HB ARG 14 8.002 -5.909 -6.217
101 2HB ARG 14 1HB ARG 14 6.518 -5.289 -6.916
102 1HG ARG 14 2HG ARG 14 7.821 -3.424 -7.991
103 2HG ARG 14 1HG ARG 14 9.295 -4.049 -7.273
104 1HD ARG 14 2HD ARG 14 9.078 -4.778 -9.624
105 2HD ARG 14 1HD ARG 14 8.992 -6.179 -8.558
106 HE ARG 14 HE ARG 14 6.345 -5.386 -8.875
107 1HH1 ARG 14 1HH1 ARG 14 8.957 -6.271 -10.979
108 2HH1 ARG 14 2HH1 ARG 14 7.903 -6.910 -12.195
109 1HH2 ARG 14 1HH2 ARG 14 5.001 -6.192 -10.399
110 2HH2 ARG 14 2HH2 ARG 14 5.633 -6.866 -11.864
111 H GLN 15 H GLN 15 4.860 -3.768 -5.379
112 HA GLN 15 HA GLN 15 4.496 -1.519 -7.070
113 1HB GLN 15 2HB GLN 15 2.733 -3.191 -6.466
114 2HB GLN 15 1HB GLN 15 2.729 -2.608 -4.822
115 1HG GLN 15 2HG GLN 15 1.934 -0.952 -7.260
116 2HG GLN 15 1HG GLN 15 0.805 -1.723 -6.164
117 1HE2 GLN 15 1HE2 GLN 15 1.867 -1.077 -3.646
118 2HE2 GLN 15 2HE2 GLN 15 1.864 0.609 -3.452
119 H CYS 16 H CYS 16 4.890 -1.839 -3.605
120 HA CYS 16 HA CYS 16 4.557 0.995 -3.066
121 1HB CYS 16 2HB CYS 16 5.547 -1.211 -1.295
122 2HB CYS 16 1HB CYS 16 5.235 0.418 -0.809
123 H LYS 17 H LYS 17 7.327 -1.020 -3.749
124 HA LYS 17 HA LYS 17 9.370 0.382 -2.466
125 1HB LYS 17 2HB LYS 17 9.480 -0.863 -5.243
126 2HB LYS 17 1HB LYS 17 10.863 -0.292 -4.326
127 1HG LYS 17 2HG LYS 17 10.315 -1.865 -2.491
128 2HG LYS 17 1HG LYS 17 8.891 -2.394 -3.345
129 1HD LYS 17 2HD LYS 17 10.625 -4.072 -3.637
130 2HD LYS 17 1HD LYS 17 10.349 -3.298 -5.180
131 1HE LYS 17 2HE LYS 17 12.650 -2.586 -3.325
132 2HE LYS 17 1HE LYS 17 12.776 -3.666 -4.702
133 1HZ LYS 17 1HZ LYS 17 13.310 -1.844 -5.805
134 2HZ LYS 17 2HZ LYS 17 12.683 -0.803 -4.619
135 3HZ LYS 17 3HZ LYS 17 11.652 -1.481 -5.787
136 HA HYP 18 HA HYP 18 9.781 3.507 -6.154
137 1HB HYP 18 1HB HYP 18 8.779 2.822 -8.059
138 2HB HYP 18 2HB HYP 18 7.574 4.015 -7.641
139 1HD HYP 18 1HD1 HYP 18 8.294 0.345 -6.578
140 2HD HYP 18 2HD1 HYP 18 6.961 0.653 -5.460
141 HOD HYP 18 HD2 HYP 18 6.272 0.529 -8.008
142 HG HYP 18 HG HYP 18 6.165 2.448 -6.635
143 H HIS 19 H HIS 19 7.496 3.308 -3.706
144 HA HIS 19 HA HIS 19 6.543 6.079 -3.856
145 1HB HIS 19 2HB HIS 19 6.370 4.037 -1.581
146 2HB HIS 19 1HB HIS 19 5.542 5.581 -1.613
147 HD1 HIS 19 HD1 HIS 19 3.176 4.883 -1.966
148 HD2 HIS 19 HD2 HIS 19 5.595 2.907 -4.586
149 HE1 HIS 19 HE1 HIS 19 1.686 3.632 -3.481
150 H ARG 20 H ARG 20 7.277 7.774 -2.548
151 HA ARG 20 HA ARG 20 10.070 7.729 -1.849
152 1HB ARG 20 2HB ARG 20 7.900 9.747 -1.131
153 2HB ARG 20 1HB ARG 20 9.623 10.021 -0.931
154 1HG ARG 20 2HG ARG 20 9.951 9.691 -3.390
155 2HG ARG 20 1HG ARG 20 8.222 9.452 -3.583
156 1HD ARG 20 2HD ARG 20 7.794 11.747 -2.721
157 2HD ARG 20 1HD ARG 20 9.530 11.985 -2.503
158 HE ARG 20 HE ARG 20 8.919 11.176 -5.207
159 1HH1 ARG 20 1HH1 ARG 20 8.867 13.857 -3.009
160 2HH1 ARG 20 2HH1 ARG 20 9.014 15.036 -4.267
161 1HH2 ARG 20 1HH2 ARG 20 9.103 12.653 -6.815
162 2HH2 ARG 20 2HH2 ARG 20 9.148 14.348 -6.453
163 H CYS 21 H CYS 21 7.262 6.845 -0.157
164 HA CYS 21 HA CYS 21 8.341 7.199 2.549
165 1HB CYS 21 2HB CYS 21 5.964 5.561 1.636
166 2HB CYS 21 1HB CYS 21 6.305 6.053 3.267
167 H CY3 22 H CY3 22 8.359 4.830 0.086
168 HA CY3 22 HA CY3 22 9.873 2.933 1.786
169 1HB CY3 22 1HB CY3 22 8.433 1.081 0.720
170 2HB CY3 22 2HB CY3 22 7.400 2.350 0.116
171 1HN1 CY3 22 1H CY3 22 10.743 4.831 -0.199
172 2HN1 CY3 22 2H CY3 22 11.421 3.952 -1.476
Start of MODEL 5
1 HN PCA 1 HN GLP 1 -5.236 6.427 -2.131
2 HA PCA 1 HA GLP 1 -5.413 6.629 0.488
3 1HB PCA 1 1HB GLP 1 -6.247 4.820 1.623
4 2HB PCA 1 2HB GLP 1 -5.320 3.668 0.699
5 1HG PCA 1 1HG GLP 1 -8.008 4.833 0.087
6 2HG PCA 1 2HG GLP 1 -7.348 3.239 -0.344
7 H ARG 2 H ARG 2 -3.596 6.517 1.773
8 HA ARG 2 HA ARG 2 -1.080 5.786 0.382
9 1HB ARG 2 2HB ARG 2 -1.536 7.229 3.051
10 2HB ARG 2 1HB ARG 2 -0.007 7.118 2.205
11 1HG ARG 2 2HG ARG 2 -2.506 8.538 1.182
12 2HG ARG 2 1HG ARG 2 -1.092 9.321 1.841
13 1HD ARG 2 2HD ARG 2 -1.100 7.632 -0.704
14 2HD ARG 2 1HD ARG 2 -1.083 9.382 -0.652
15 HE ARG 2 HE ARG 2 1.178 7.607 -0.099
16 1HH1 ARG 2 1HH1 ARG 2 -0.190 10.771 0.323
17 2HH1 ARG 2 2HH1 ARG 2 1.350 11.522 0.567
18 1HH2 ARG 2 1HH2 ARG 2 3.134 8.554 0.209
19 2HH2 ARG 2 2HH2 ARG 2 3.253 10.252 0.512
20 H LEU 3 H LEU 3 -2.062 3.538 0.688
21 HA LEU 3 HA LEU 3 -2.092 2.211 3.181
22 1HB LEU 3 2HB LEU 3 -2.038 0.126 1.860
23 2HB LEU 3 1HB LEU 3 -3.113 1.282 1.134
24 HG LEU 3 HG LEU 3 -0.324 0.555 0.110
25 1HD1 LEU 3 1HD1 LEU 3 -2.023 -1.197 -0.240
26 2HD1 LEU 3 2HD1 LEU 3 -1.584 -0.458 -1.768
27 3HD1 LEU 3 3HD1 LEU 3 -3.095 -0.025 -0.986
28 1HD2 LEU 3 1HD2 LEU 3 -0.836 2.937 -0.494
29 2HD2 LEU 3 2HD2 LEU 3 -2.369 2.412 -1.177
30 3HD2 LEU 3 3HD2 LEU 3 -0.853 1.895 -1.892
31 H CYS 4 H CYS 4 0.459 2.185 0.775
32 HA CYS 4 HA CYS 4 2.468 0.716 2.021
33 1HB CYS 4 2HB CYS 4 3.002 3.184 0.326
34 2HB CYS 4 1HB CYS 4 3.977 1.783 0.537
35 H CYS 5 H CYS 5 2.319 4.215 1.916
36 HA CYS 5 HA CYS 5 4.368 4.760 3.797
37 1HB CYS 5 2HB CYS 5 1.982 6.555 3.258
38 2HB CYS 5 1HB CYS 5 3.544 7.003 3.810
39 H GLY 6 H GLY 6 0.894 4.725 4.209
40 1HA GLY 6 2HA GLY 6 0.743 5.417 6.950
41 2HA GLY 6 1HA GLY 6 -0.496 4.542 6.063
42 H PHE 7 H PHE 7 1.215 2.305 5.411
43 HA PHE 7 HA PHE 7 2.130 1.206 7.933
44 1HB PHE 7 2HB PHE 7 0.388 -0.656 7.984
45 2HB PHE 7 1HB PHE 7 -0.216 0.940 8.359
46 HD1 PHE 7 HD1 PHE 7 0.122 -1.486 5.565
47 HD2 PHE 7 HD2 PHE 7 -2.010 1.849 7.103
48 HE1 PHE 7 HE1 PHE 7 -1.542 -1.730 3.769
49 HE2 PHE 7 HE2 PHE 7 -3.671 1.616 5.317
50 HZ PHE 7 HZ PHE 7 -3.444 -0.173 3.647
51 HA HYP 8 HA HYP 8 4.821 -1.007 5.573
52 1HB HYP 8 1HB HYP 8 5.991 -1.274 7.493
53 2HB HYP 8 2HB HYP 8 5.635 -2.966 7.232
54 1HD HYP 8 1HD1 HYP 8 3.762 0.063 8.782
55 2HD HYP 8 2HD1 HYP 8 2.398 -1.073 8.844
56 HOD HYP 8 HD2 HYP 8 5.626 -2.566 9.899
57 HG HYP 8 HG HYP 8 3.755 -2.929 8.652
58 H LYS 9 H LYS 9 1.864 -2.421 6.242
59 HA LYS 9 HA LYS 9 2.266 -5.062 5.294
60 1HB LYS 9 2HB LYS 9 0.150 -4.247 6.482
61 2HB LYS 9 1HB LYS 9 -0.250 -3.335 5.050
62 1HG LYS 9 2HG LYS 9 -1.631 -5.205 4.945
63 2HG LYS 9 1HG LYS 9 -0.408 -5.462 3.738
64 1HD LYS 9 2HD LYS 9 -0.537 -6.813 6.458
65 2HD LYS 9 1HD LYS 9 -0.986 -7.538 4.936
66 1HE LYS 9 2HE LYS 9 1.439 -7.346 4.198
67 2HE LYS 9 1HE LYS 9 1.813 -6.806 5.838
68 1HZ LYS 9 1HZ LYS 9 0.236 -9.180 5.747
69 2HZ LYS 9 2HZ LYS 9 1.581 -8.773 6.699
70 3HZ LYS 9 3HZ LYS 9 1.803 -9.338 5.114
71 H SER 10 H SER 10 1.585 -1.986 3.565
72 HA SER 10 HA SER 10 1.606 -3.531 1.024
73 1HB SER 10 2HB SER 10 1.053 -0.599 1.636
74 2HB SER 10 1HB SER 10 0.915 -1.348 0.033
75 HG SER 10 HG SER 10 -0.840 -1.360 1.958
76 H CYS 11 H CYS 11 3.505 -1.249 2.842
77 HA CYS 11 HA CYS 11 5.423 -0.384 0.993
78 1HB CYS 11 2HB CYS 11 5.067 0.415 3.288
79 2HB CYS 11 1HB CYS 11 5.756 -1.073 3.862
80 H ARG 12 H ARG 12 5.072 -3.508 2.300
81 HA ARG 12 HA ARG 12 7.818 -4.415 1.932
82 1HB ARG 12 2HB ARG 12 6.292 -5.310 3.668
83 2HB ARG 12 1HB ARG 12 5.220 -5.914 2.425
84 1HG ARG 12 2HG ARG 12 7.065 -7.436 1.617
85 2HG ARG 12 1HG ARG 12 8.100 -6.828 2.899
86 1HD ARG 12 2HD ARG 12 7.029 -8.960 3.587
87 2HD ARG 12 1HD ARG 12 6.400 -7.643 4.579
88 HE ARG 12 HE ARG 12 4.784 -8.016 2.218
89 1HH1 ARG 12 1HH1 ARG 12 5.465 -9.331 5.353
90 2HH1 ARG 12 2HH1 ARG 12 3.892 -10.036 5.518
91 1HH2 ARG 12 1HH2 ARG 12 2.807 -8.895 2.399
92 2HH2 ARG 12 2HH2 ARG 12 2.361 -9.793 3.812
93 H SER 13 H SER 13 5.113 -4.053 -0.092
94 HA SER 13 HA SER 13 5.899 -6.097 -2.048
95 1HB SER 13 2HB SER 13 3.487 -5.714 -1.621
96 2HB SER 13 1HB SER 13 3.653 -4.025 -2.123
97 HG SER 13 HG SER 13 4.674 -5.973 -3.829
98 H ARG 14 H ARG 14 6.480 -5.714 -4.121
99 HA ARG 14 HA ARG 14 8.371 -3.658 -4.617
100 1HB ARG 14 2HB ARG 14 8.392 -5.850 -5.785
101 2HB ARG 14 1HB ARG 14 6.862 -5.480 -6.544
102 1HG ARG 14 2HG ARG 14 8.729 -5.139 -8.125
103 2HG ARG 14 1HG ARG 14 7.900 -3.632 -7.830
104 1HD ARG 14 2HD ARG 14 10.365 -3.303 -7.791
105 2HD ARG 14 1HD ARG 14 9.692 -2.961 -6.213
106 HE ARG 14 HE ARG 14 10.771 -4.881 -5.356
107 1HH1 ARG 14 1HH1 ARG 14 10.904 -4.821 -8.823
108 2HH1 ARG 14 2HH1 ARG 14 12.048 -6.116 -8.908
109 1HH2 ARG 14 1HH2 ARG 14 12.210 -6.520 -5.448
110 2HH2 ARG 14 2HH2 ARG 14 12.797 -7.094 -6.972
111 H GLN 15 H GLN 15 4.977 -3.855 -5.075
112 HA GLN 15 HA GLN 15 4.564 -1.758 -6.969
113 1HB GLN 15 2HB GLN 15 2.834 -3.433 -6.315
114 2HB GLN 15 1HB GLN 15 2.784 -2.759 -4.700
115 1HG GLN 15 2HG GLN 15 1.968 -0.582 -5.629
116 2HG GLN 15 1HG GLN 15 2.043 -1.250 -7.255
117 1HE2 GLN 15 1HE2 GLN 15 0.710 -2.325 -4.068
118 2HE2 GLN 15 2HE2 GLN 15 -0.793 -2.807 -4.698
119 H CYS 16 H CYS 16 4.930 -1.821 -3.490
120 HA CYS 16 HA CYS 16 4.466 1.043 -3.193
121 1HB CYS 16 2HB CYS 16 5.260 -1.050 -1.226
122 2HB CYS 16 1HB CYS 16 5.053 0.628 -0.840
123 H LYS 17 H LYS 17 7.291 -0.992 -3.451
124 HA LYS 17 HA LYS 17 9.180 0.583 -2.119
125 1HB LYS 17 2HB LYS 17 9.531 -1.005 -4.686
126 2HB LYS 17 1HB LYS 17 10.861 -0.327 -3.761
127 1HG LYS 17 2HG LYS 17 10.066 -1.613 -1.743
128 2HG LYS 17 1HG LYS 17 8.784 -2.302 -2.709
129 1HD LYS 17 2HD LYS 17 10.622 -3.908 -2.535
130 2HD LYS 17 1HD LYS 17 10.455 -3.381 -4.194
131 1HE LYS 17 2HE LYS 17 12.834 -3.450 -3.500
132 2HE LYS 17 1HE LYS 17 12.367 -1.815 -3.924
133 1HZ LYS 17 1HZ LYS 17 13.622 -2.402 -1.702
134 2HZ LYS 17 2HZ LYS 17 12.033 -2.624 -1.142
135 3HZ LYS 17 3HZ LYS 17 12.502 -1.127 -1.793
136 HA HYP 18 HA HYP 18 9.856 3.352 -6.064
137 1HB HYP 18 1HB HYP 18 8.929 2.553 -7.958
138 2HB HYP 18 2HB HYP 18 7.686 3.741 -7.653
139 1HD HYP 18 1HD1 HYP 18 8.470 0.173 -6.348
140 2HD HYP 18 2HD1 HYP 18 7.059 0.485 -5.320
141 HOD HYP 18 HD2 HYP 18 7.664 0.383 -8.247
142 HG HYP 18 HG HYP 18 6.274 2.203 -6.602
143 H HIS 19 H HIS 19 7.474 3.305 -3.705
144 HA HIS 19 HA HIS 19 6.509 6.048 -4.068
145 1HB HIS 19 2HB HIS 19 6.282 4.171 -1.664
146 2HB HIS 19 1HB HIS 19 5.493 5.732 -1.788
147 HD1 HIS 19 HD1 HIS 19 3.126 5.081 -2.116
148 HD2 HIS 19 HD2 HIS 19 5.498 2.908 -4.614
149 HE1 HIS 19 HE1 HIS 19 1.605 3.799 -3.577
150 H ARG 20 H ARG 20 7.000 7.791 -2.716
151 HA ARG 20 HA ARG 20 9.781 8.093 -2.054
152 1HB ARG 20 2HB ARG 20 7.362 9.798 -1.306
153 2HB ARG 20 1HB ARG 20 9.016 10.288 -1.032
154 1HG ARG 20 2HG ARG 20 8.147 11.356 -3.067
155 2HG ARG 20 1HG ARG 20 9.457 10.272 -3.472
156 1HD ARG 20 2HD ARG 20 7.875 8.588 -4.295
157 2HD ARG 20 1HD ARG 20 6.499 9.574 -3.787
158 HE ARG 20 HE ARG 20 7.891 11.262 -5.438
159 1HH1 ARG 20 1HH1 ARG 20 6.809 7.973 -5.746
160 2HH1 ARG 20 2HH1 ARG 20 6.625 8.082 -7.462
161 1HH2 ARG 20 1HH2 ARG 20 7.663 11.410 -7.610
162 2HH2 ARG 20 2HH2 ARG 20 7.116 10.051 -8.534
163 H CYS 21 H CYS 21 7.113 6.862 -0.379
164 HA CYS 21 HA CYS 21 8.039 7.261 2.358
165 1HB CYS 21 2HB CYS 21 5.910 5.536 1.276
166 2HB CYS 21 1HB CYS 21 6.202 5.899 2.959
167 H CY3 22 H CY3 22 8.284 4.814 -0.084
168 HA CY3 22 HA CY3 22 9.921 3.093 1.709
169 1HB CY3 22 1HB CY3 22 8.624 1.126 0.694
170 2HB CY3 22 2HB CY3 22 7.555 2.302 -0.027
171 1HN1 CY3 22 1H CY3 22 10.516 5.031 -0.458
172 2HN1 CY3 22 2H CY3 22 11.401 4.172 -1.612
Start of MODEL 6
1 HN PCA 1 HN GLP 1 -5.642 7.688 -0.067
2 HA PCA 1 HA GLP 1 -6.045 6.785 2.290
3 1HB PCA 1 1HB GLP 1 -7.298 4.892 1.986
4 2HB PCA 1 2HB GLP 1 -5.771 4.067 2.152
5 1HG PCA 1 1HG GLP 1 -7.293 3.794 -0.092
6 2HG PCA 1 2HG GLP 1 -5.518 3.783 -0.180
7 H ARG 2 H ARG 2 -4.454 6.079 3.789
8 HA ARG 2 HA ARG 2 -1.704 6.400 2.798
9 1HB ARG 2 2HB ARG 2 -2.735 5.873 5.626
10 2HB ARG 2 1HB ARG 2 -1.108 6.389 5.201
11 1HG ARG 2 2HG ARG 2 -2.012 8.490 4.221
12 2HG ARG 2 1HG ARG 2 -3.631 8.009 4.691
13 1HD ARG 2 2HD ARG 2 -1.317 8.506 6.624
14 2HD ARG 2 1HD ARG 2 -2.686 9.566 6.350
15 HE ARG 2 HE ARG 2 -4.131 8.020 7.458
16 1HH1 ARG 2 1HH1 ARG 2 -0.826 6.927 7.361
17 2HH1 ARG 2 2HH1 ARG 2 -1.083 5.746 8.598
18 1HH2 ARG 2 1HH2 ARG 2 -4.450 6.532 9.009
19 2HH2 ARG 2 2HH2 ARG 2 -3.152 5.514 9.541
20 H LEU 3 H LEU 3 -1.739 4.550 1.512
21 HA LEU 3 HA LEU 3 -1.974 1.858 2.589
22 1HB LEU 3 2HB LEU 3 -2.563 2.598 0.234
23 2HB LEU 3 1HB LEU 3 -0.880 2.936 -0.070
24 HG LEU 3 HG LEU 3 -0.369 0.477 0.258
25 1HD1 LEU 3 1HD1 LEU 3 -2.290 -0.079 1.725
26 2HD1 LEU 3 2HD1 LEU 3 -2.258 -1.117 0.314
27 3HD1 LEU 3 3HD1 LEU 3 -3.401 0.211 0.396
28 1HD2 LEU 3 1HD2 LEU 3 -0.766 1.385 -2.007
29 2HD2 LEU 3 2HD2 LEU 3 -2.489 1.105 -1.826
30 3HD2 LEU 3 3HD2 LEU 3 -1.381 -0.254 -1.877
31 H CYS 4 H CYS 4 0.705 1.882 0.642
32 HA CYS 4 HA CYS 4 2.643 0.800 2.125
33 1HB CYS 4 2HB CYS 4 3.246 3.121 0.275
34 2HB CYS 4 1HB CYS 4 4.245 1.761 0.603
35 H CYS 5 H CYS 5 2.332 4.296 1.870
36 HA CYS 5 HA CYS 5 4.356 4.982 3.754
37 1HB CYS 5 2HB CYS 5 1.921 6.650 3.078
38 2HB CYS 5 1HB CYS 5 3.409 7.209 3.725
39 H GLY 6 H GLY 6 0.882 4.565 4.187
40 1HA GLY 6 2HA GLY 6 0.806 5.436 6.929
41 2HA GLY 6 1HA GLY 6 -0.456 4.555 6.101
42 H PHE 7 H PHE 7 0.815 2.186 5.498
43 HA PHE 7 HA PHE 7 1.845 1.147 8.051
44 1HB PHE 7 2HB PHE 7 0.099 -0.675 8.077
45 2HB PHE 7 1HB PHE 7 -0.535 0.933 8.347
46 HD1 PHE 7 HD1 PHE 7 -0.194 -1.756 5.827
47 HD2 PHE 7 HD2 PHE 7 -2.083 1.931 6.790
48 HE1 PHE 7 HE1 PHE 7 -1.750 -2.064 3.948
49 HE2 PHE 7 HE2 PHE 7 -3.634 1.627 4.915
50 HZ PHE 7 HZ PHE 7 -3.475 -0.369 3.494
51 HA HYP 8 HA HYP 8 4.642 -0.867 5.719
52 1HB HYP 8 1HB HYP 8 5.761 -1.058 7.689
53 2HB HYP 8 2HB HYP 8 5.597 -2.764 7.344
54 1HD HYP 8 1HD1 HYP 8 3.386 -0.010 8.961
55 2HD HYP 8 2HD1 HYP 8 2.124 -1.257 8.899
56 HOD HYP 8 HD2 HYP 8 5.567 -1.256 9.758
57 HG HYP 8 HG HYP 8 3.654 -2.977 8.673
58 H LYS 9 H LYS 9 1.838 -2.614 6.422
59 HA LYS 9 HA LYS 9 2.465 -5.179 5.389
60 1HB LYS 9 2HB LYS 9 0.326 -4.632 6.610
61 2HB LYS 9 1HB LYS 9 -0.197 -3.683 5.243
62 1HG LYS 9 2HG LYS 9 -1.262 -5.885 5.167
63 2HG LYS 9 1HG LYS 9 -0.240 -5.639 3.774
64 1HD LYS 9 2HD LYS 9 0.039 -7.922 4.649
65 2HD LYS 9 1HD LYS 9 1.541 -7.050 4.827
66 1HE LYS 9 2HE LYS 9 0.985 -6.615 7.237
67 2HE LYS 9 1HE LYS 9 -0.528 -7.489 7.034
68 1HZ LYS 9 1HZ LYS 9 0.742 -9.451 6.432
69 2HZ LYS 9 2HZ LYS 9 1.157 -8.886 7.980
70 3HZ LYS 9 3HZ LYS 9 2.192 -8.597 6.663
71 H SER 10 H SER 10 1.529 -2.124 3.753
72 HA SER 10 HA SER 10 1.517 -3.526 1.156
73 1HB SER 10 2HB SER 10 1.166 -0.585 1.908
74 2HB SER 10 1HB SER 10 0.932 -1.269 0.286
75 HG SER 10 HG SER 10 -0.775 -2.348 0.985
76 H CYS 11 H CYS 11 3.298 -1.022 2.809
77 HA CYS 11 HA CYS 11 5.284 -0.170 1.206
78 1HB CYS 11 2HB CYS 11 4.869 0.392 3.562
79 2HB CYS 11 1HB CYS 11 5.656 -1.090 4.008
80 H ARG 12 H ARG 12 5.252 -3.356 2.541
81 HA ARG 12 HA ARG 12 8.007 -3.985 1.832
82 1HB ARG 12 2HB ARG 12 6.883 -4.835 3.881
83 2HB ARG 12 1HB ARG 12 5.698 -5.656 2.905
84 1HG ARG 12 2HG ARG 12 7.318 -7.227 3.823
85 2HG ARG 12 1HG ARG 12 7.408 -7.255 2.089
86 1HD ARG 12 2HD ARG 12 9.329 -5.741 3.923
87 2HD ARG 12 1HD ARG 12 9.668 -7.298 3.178
88 HE ARG 12 HE ARG 12 9.002 -5.529 1.085
89 1HH1 ARG 12 1HH1 ARG 12 11.408 -5.897 3.544
90 2HH1 ARG 12 2HH1 ARG 12 12.645 -5.123 2.613
91 1HH2 ARG 12 1HH2 ARG 12 10.542 -4.543 -0.115
92 2HH2 ARG 12 2HH2 ARG 12 12.146 -4.341 0.505
93 H SER 13 H SER 13 5.720 -3.388 -0.172
94 HA SER 13 HA SER 13 6.039 -5.814 -1.904
95 1HB SER 13 2HB SER 13 4.008 -5.060 -3.105
96 2HB SER 13 1HB SER 13 3.672 -5.125 -1.370
97 HG SER 13 HG SER 13 4.224 -2.901 -2.997
98 H ARG 14 H ARG 14 6.221 -5.558 -4.129
99 HA ARG 14 HA ARG 14 8.341 -3.826 -4.992
100 1HB ARG 14 2HB ARG 14 7.709 -6.124 -5.922
101 2HB ARG 14 1HB ARG 14 6.284 -5.412 -6.632
102 1HG ARG 14 2HG ARG 14 9.160 -4.737 -7.368
103 2HG ARG 14 1HG ARG 14 8.092 -5.766 -8.292
104 1HD ARG 14 2HD ARG 14 6.566 -3.773 -8.661
105 2HD ARG 14 1HD ARG 14 7.776 -2.788 -7.832
106 HE ARG 14 HE ARG 14 8.849 -4.352 -10.040
107 1HH1 ARG 14 1HH1 ARG 14 7.452 -1.350 -8.989
108 2HH1 ARG 14 2HH1 ARG 14 8.124 -0.453 -10.310
109 1HH2 ARG 14 1HH2 ARG 14 9.696 -3.234 -11.709
110 2HH2 ARG 14 2HH2 ARG 14 9.414 -1.533 -11.878
111 H GLN 15 H GLN 15 4.853 -3.884 -5.255
112 HA GLN 15 HA GLN 15 4.353 -1.657 -6.903
113 1HB GLN 15 2HB GLN 15 2.630 -3.288 -6.162
114 2HB GLN 15 1HB GLN 15 2.753 -2.693 -4.519
115 1HG GLN 15 2HG GLN 15 1.939 -0.446 -5.272
116 2HG GLN 15 1HG GLN 15 1.826 -1.046 -6.924
117 1HE2 GLN 15 1HE2 GLN 15 0.655 -1.809 -3.608
118 2HE2 GLN 15 2HE2 GLN 15 -0.855 -2.399 -4.113
119 H CYS 16 H CYS 16 5.151 -1.842 -3.500
120 HA CYS 16 HA CYS 16 4.760 1.033 -3.096
121 1HB CYS 16 2HB CYS 16 5.743 -1.056 -1.185
122 2HB CYS 16 1HB CYS 16 5.475 0.612 -0.819
123 H LYS 17 H LYS 17 7.310 -0.993 -4.027
124 HA LYS 17 HA LYS 17 9.569 0.157 -2.849
125 1HB LYS 17 2HB LYS 17 9.621 -1.874 -4.258
126 2HB LYS 17 1HB LYS 17 9.277 -0.935 -5.687
127 1HG LYS 17 2HG LYS 17 11.647 -1.440 -5.604
128 2HG LYS 17 1HG LYS 17 11.418 0.286 -5.453
129 1HD LYS 17 2HD LYS 17 11.709 0.103 -2.966
130 2HD LYS 17 1HD LYS 17 11.920 -1.633 -3.124
131 1HE LYS 17 2HE LYS 17 13.714 0.485 -4.395
132 2HE LYS 17 1HE LYS 17 14.109 -0.465 -2.969
133 1HZ LYS 17 1HZ LYS 17 13.785 -2.471 -4.397
134 2HZ LYS 17 2HZ LYS 17 15.130 -1.506 -4.778
135 3HZ LYS 17 3HZ LYS 17 13.729 -1.426 -5.735
136 HA HYP 18 HA HYP 18 9.765 3.520 -6.284
137 1HB HYP 18 1HB HYP 18 8.777 2.839 -8.210
138 2HB HYP 18 2HB HYP 18 7.620 4.076 -7.789
139 1HD HYP 18 1HD1 HYP 18 8.076 0.324 -6.744
140 2HD HYP 18 2HD1 HYP 18 6.818 0.794 -5.584
141 HOD HYP 18 HD2 HYP 18 7.483 0.901 -8.697
142 HG HYP 18 HG HYP 18 6.121 2.555 -6.837
143 H HIS 19 H HIS 19 7.572 3.209 -3.792
144 HA HIS 19 HA HIS 19 6.503 5.942 -3.886
145 1HB HIS 19 2HB HIS 19 6.473 3.879 -1.632
146 2HB HIS 19 1HB HIS 19 5.638 5.420 -1.587
147 HD1 HIS 19 HD1 HIS 19 3.272 4.669 -1.797
148 HD2 HIS 19 HD2 HIS 19 5.556 2.883 -4.661
149 HE1 HIS 19 HE1 HIS 19 1.709 3.473 -3.284
150 H ARG 20 H ARG 20 7.149 7.657 -2.633
151 HA ARG 20 HA ARG 20 9.951 7.803 -1.956
152 1HB ARG 20 2HB ARG 20 7.648 9.678 -1.244
153 2HB ARG 20 1HB ARG 20 9.353 10.080 -1.099
154 1HG ARG 20 2HG ARG 20 9.656 9.729 -3.540
155 2HG ARG 20 1HG ARG 20 7.964 9.296 -3.701
156 1HD ARG 20 2HD ARG 20 7.318 11.588 -2.903
157 2HD ARG 20 1HD ARG 20 9.023 12.000 -2.770
158 HE ARG 20 HE ARG 20 9.112 12.236 -5.095
159 1HH1 ARG 20 1HH1 ARG 20 6.277 10.457 -4.181
160 2HH1 ARG 20 2HH1 ARG 20 5.630 10.448 -5.786
161 1HH2 ARG 20 1HH2 ARG 20 8.309 12.233 -7.131
162 2HH2 ARG 20 2HH2 ARG 20 6.794 11.467 -7.482
163 H CYS 21 H CYS 21 7.166 6.799 -0.330
164 HA CYS 21 HA CYS 21 8.066 7.142 2.432
165 1HB CYS 21 2HB CYS 21 5.821 5.578 1.347
166 2HB CYS 21 1HB CYS 21 6.138 5.968 3.019
167 H CY3 22 H CY3 22 8.157 4.748 -0.044
168 HA CY3 22 HA CY3 22 9.677 2.862 1.658
169 1HB CY3 22 1HB CY3 22 8.144 1.029 0.735
170 2HB CY3 22 2HB CY3 22 7.153 2.290 0.058
171 1HN1 CY3 22 1H CY3 22 10.738 4.609 -0.108
172 2HN1 CY3 22 2H CY3 22 11.255 3.833 -1.514
Start of MODEL 7
1 HN PCA 1 HN GLP 1 -4.868 4.577 -3.940
2 HA PCA 1 HA GLP 1 -5.017 5.587 -1.620
3 1HB PCA 1 1HB GLP 1 -6.384 4.176 -0.454
4 2HB PCA 1 2HB GLP 1 -4.896 3.524 0.177
5 1HG PCA 1 1HG GLP 1 -6.715 2.006 -1.228
6 2HG PCA 1 2HG GLP 1 -4.976 1.642 -1.205
7 H ARG 2 H ARG 2 -3.429 5.547 0.218
8 HA ARG 2 HA ARG 2 -0.717 4.840 -0.822
9 1HB ARG 2 2HB ARG 2 -1.579 6.902 1.264
10 2HB ARG 2 1HB ARG 2 0.071 6.645 0.723
11 1HG ARG 2 2HG ARG 2 -0.609 7.197 -1.617
12 2HG ARG 2 1HG ARG 2 -2.253 7.474 -1.074
13 1HD ARG 2 2HD ARG 2 -1.435 9.326 0.414
14 2HD ARG 2 1HD ARG 2 0.198 9.041 -0.174
15 HE ARG 2 HE ARG 2 -0.367 10.059 -2.212
16 1HH1 ARG 2 1HH1 ARG 2 -3.220 9.413 -0.340
17 2HH1 ARG 2 2HH1 ARG 2 -4.245 10.327 -1.393
18 1HH2 ARG 2 1HH2 ARG 2 -1.647 11.208 -3.547
19 2HH2 ARG 2 2HH2 ARG 2 -3.344 11.359 -3.236
20 H LEU 3 H LEU 3 -2.284 2.903 0.236
21 HA LEU 3 HA LEU 3 -2.236 2.161 2.877
22 1HB LEU 3 2HB LEU 3 -2.208 -0.188 2.057
23 2HB LEU 3 1HB LEU 3 -3.278 0.811 1.113
24 HG LEU 3 HG LEU 3 -0.491 -0.128 0.260
25 1HD1 LEU 3 1HD1 LEU 3 -2.195 -1.933 0.294
26 2HD1 LEU 3 2HD1 LEU 3 -1.754 -1.535 -1.354
27 3HD1 LEU 3 3HD1 LEU 3 -3.267 -0.947 -0.686
28 1HD2 LEU 3 1HD2 LEU 3 -1.027 0.704 -1.988
29 2HD2 LEU 3 2HD2 LEU 3 -0.998 2.039 -0.872
30 3HD2 LEU 3 3HD2 LEU 3 -2.537 1.385 -1.407
31 H CYS 4 H CYS 4 0.330 1.713 0.608
32 HA CYS 4 HA CYS 4 2.340 0.374 1.909
33 1HB CYS 4 2HB CYS 4 2.813 2.799 0.171
34 2HB CYS 4 1HB CYS 4 3.839 1.437 0.392
35 H CYS 5 H CYS 5 2.277 3.883 1.686
36 HA CYS 5 HA CYS 5 4.254 4.310 3.723
37 1HB CYS 5 2HB CYS 5 3.641 5.895 1.840
38 2HB CYS 5 1HB CYS 5 2.193 6.301 2.725
39 H GLY 6 H GLY 6 0.759 4.456 3.724
40 1HA GLY 6 2HA GLY 6 0.255 5.540 6.276
41 2HA GLY 6 1HA GLY 6 -0.822 4.425 5.438
42 H PHE 7 H PHE 7 0.953 2.258 5.297
43 HA PHE 7 HA PHE 7 1.845 1.570 7.965
44 1HB PHE 7 2HB PHE 7 0.212 -0.337 8.252
45 2HB PHE 7 1HB PHE 7 -0.530 1.244 8.326
46 HD1 PHE 7 HD1 PHE 7 -2.115 1.958 6.626
47 HD2 PHE 7 HD2 PHE 7 -0.065 -1.742 6.230
48 HE1 PHE 7 HE1 PHE 7 -3.656 1.298 4.835
49 HE2 PHE 7 HE2 PHE 7 -1.608 -2.410 4.431
50 HZ PHE 7 HZ PHE 7 -3.407 -0.887 3.739
51 HA HYP 8 HA HYP 8 4.703 -0.432 5.653
52 1HB HYP 8 1HB HYP 8 5.970 -0.289 7.538
53 2HB HYP 8 2HB HYP 8 5.938 -2.032 7.417
54 1HD HYP 8 1HD1 HYP 8 3.596 0.712 8.853
55 2HD HYP 8 2HD1 HYP 8 2.456 -0.636 9.052
56 HOD HYP 8 HD2 HYP 8 5.657 0.028 9.701
57 HG HYP 8 HG HYP 8 4.131 -2.234 8.922
58 H LYS 9 H LYS 9 2.038 -2.181 6.530
59 HA LYS 9 HA LYS 9 2.803 -4.857 5.859
60 1HB LYS 9 2HB LYS 9 0.036 -3.619 5.467
61 2HB LYS 9 1HB LYS 9 0.411 -5.307 5.677
62 1HG LYS 9 2HG LYS 9 0.836 -3.168 7.804
63 2HG LYS 9 1HG LYS 9 -0.456 -4.347 7.784
64 1HD LYS 9 2HD LYS 9 1.199 -6.198 7.968
65 2HD LYS 9 1HD LYS 9 2.514 -5.036 7.978
66 1HE LYS 9 2HE LYS 9 0.298 -5.159 10.060
67 2HE LYS 9 1HE LYS 9 1.951 -5.714 10.287
68 1HZ LYS 9 1HZ LYS 9 2.503 -3.302 9.533
69 2HZ LYS 9 2HZ LYS 9 2.070 -3.632 11.142
70 3HZ LYS 9 3HZ LYS 9 0.925 -2.985 10.067
71 H SER 10 H SER 10 1.645 -2.078 3.848
72 HA SER 10 HA SER 10 1.795 -3.864 1.486
73 1HB SER 10 2HB SER 10 0.918 -0.967 1.844
74 2HB SER 10 1HB SER 10 0.843 -1.866 0.315
75 HG SER 10 HG SER 10 -0.683 -3.093 1.124
76 H CYS 11 H CYS 11 3.598 -1.452 3.136
77 HA CYS 11 HA CYS 11 5.285 -0.330 1.236
78 1HB CYS 11 2HB CYS 11 5.108 0.288 3.563
79 2HB CYS 11 1HB CYS 11 5.847 -1.208 4.040
80 H ARG 12 H ARG 12 5.388 -3.596 2.314
81 HA ARG 12 HA ARG 12 8.143 -4.141 1.516
82 1HB ARG 12 2HB ARG 12 7.033 -5.359 3.359
83 2HB ARG 12 1HB ARG 12 5.823 -5.971 2.252
84 1HG ARG 12 2HG ARG 12 7.590 -7.234 1.012
85 2HG ARG 12 1HG ARG 12 8.806 -6.606 2.113
86 1HD ARG 12 2HD ARG 12 7.666 -7.734 4.012
87 2HD ARG 12 1HD ARG 12 6.409 -8.323 2.932
88 HE ARG 12 HE ARG 12 9.114 -9.385 3.190
89 1HH1 ARG 12 1HH1 ARG 12 6.367 -9.027 1.103
90 2HH1 ARG 12 2HH1 ARG 12 6.771 -10.413 0.148
91 1HH2 ARG 12 1HH2 ARG 12 9.641 -11.143 1.992
92 2HH2 ARG 12 2HH2 ARG 12 8.650 -11.627 0.657
93 H SER 13 H SER 13 5.208 -3.906 -0.110
94 HA SER 13 HA SER 13 5.586 -5.830 -2.205
95 1HB SER 13 2HB SER 13 3.335 -4.961 -1.629
96 2HB SER 13 1HB SER 13 3.820 -3.337 -2.132
97 HG SER 13 HG SER 13 4.364 -5.330 -3.956
98 H ARG 14 H ARG 14 5.994 -5.521 -4.312
99 HA ARG 14 HA ARG 14 8.259 -3.903 -5.018
100 1HB ARG 14 2HB ARG 14 7.689 -6.126 -6.007
101 2HB ARG 14 1HB ARG 14 6.228 -5.474 -6.692
102 1HG ARG 14 2HG ARG 14 9.070 -4.712 -7.489
103 2HG ARG 14 1HG ARG 14 8.016 -5.780 -8.388
104 1HD ARG 14 2HD ARG 14 7.647 -2.769 -8.013
105 2HD ARG 14 1HD ARG 14 7.953 -3.655 -9.486
106 HE ARG 14 HE ARG 14 5.602 -4.765 -8.471
107 1HH1 ARG 14 1HH1 ARG 14 6.739 -1.661 -9.524
108 2HH1 ARG 14 2HH1 ARG 14 5.174 -1.145 -10.053
109 1HH2 ARG 14 1HH2 ARG 14 3.613 -4.127 -9.132
110 2HH2 ARG 14 2HH2 ARG 14 3.377 -2.559 -9.828
111 H GLN 15 H GLN 15 4.810 -3.824 -5.695
112 HA GLN 15 HA GLN 15 4.680 -1.477 -7.273
113 1HB GLN 15 2HB GLN 15 2.847 -3.134 -6.993
114 2HB GLN 15 1HB GLN 15 2.639 -2.634 -5.328
115 1HG GLN 15 2HG GLN 15 2.008 -0.340 -6.087
116 2HG GLN 15 1HG GLN 15 2.250 -0.828 -7.762
117 1HE2 GLN 15 1HE2 GLN 15 0.366 -1.709 -4.835
118 2HE2 GLN 15 2HE2 GLN 15 -0.991 -2.270 -5.686
119 H CYS 16 H CYS 16 4.882 -1.901 -3.810
120 HA CYS 16 HA CYS 16 4.372 0.920 -3.242
121 1HB CYS 16 2HB CYS 16 5.236 -1.328 -1.458
122 2HB CYS 16 1HB CYS 16 4.976 0.291 -0.921
123 H LYS 17 H LYS 17 7.106 -1.062 -3.813
124 HA LYS 17 HA LYS 17 9.155 0.197 -2.410
125 1HB LYS 17 2HB LYS 17 9.423 -1.861 -3.725
126 2HB LYS 17 1HB LYS 17 9.231 -0.961 -5.212
127 1HG LYS 17 2HG LYS 17 11.304 0.322 -4.739
128 2HG LYS 17 1HG LYS 17 11.478 -0.510 -3.207
129 1HD LYS 17 2HD LYS 17 12.948 -1.528 -4.901
130 2HD LYS 17 1HD LYS 17 11.724 -2.676 -4.402
131 1HE LYS 17 2HE LYS 17 10.401 -2.173 -6.463
132 2HE LYS 17 1HE LYS 17 11.610 -0.992 -6.950
133 1HZ LYS 17 1HZ LYS 17 12.054 -2.998 -8.067
134 2HZ LYS 17 2HZ LYS 17 11.950 -3.911 -6.638
135 3HZ LYS 17 3HZ LYS 17 13.247 -2.838 -6.868
136 HA HYP 18 HA HYP 18 9.784 3.429 -5.991
137 1HB HYP 18 1HB HYP 18 8.839 2.817 -7.950
138 2HB HYP 18 2HB HYP 18 7.653 4.034 -7.549
139 1HD HYP 18 1HD1 HYP 18 8.282 0.343 -6.612
140 2HD HYP 18 2HD1 HYP 18 6.906 0.584 -5.519
141 HOD HYP 18 HD2 HYP 18 6.118 0.708 -8.081
142 HG HYP 18 HG HYP 18 6.173 2.469 -6.606
143 H HIS 19 H HIS 19 7.433 3.218 -3.617
144 HA HIS 19 HA HIS 19 6.436 5.952 -3.737
145 1HB HIS 19 2HB HIS 19 6.424 3.925 -1.451
146 2HB HIS 19 1HB HIS 19 5.594 5.468 -1.408
147 HD1 HIS 19 HD1 HIS 19 3.254 4.531 -1.473
148 HD2 HIS 19 HD2 HIS 19 5.437 3.115 -4.615
149 HE1 HIS 19 HE1 HIS 19 1.662 3.393 -2.970
150 H ARG 20 H ARG 20 7.012 7.671 -2.403
151 HA ARG 20 HA ARG 20 9.824 7.968 -1.886
152 1HB ARG 20 2HB ARG 20 7.485 9.670 -0.910
153 2HB ARG 20 1HB ARG 20 9.162 10.171 -0.910
154 1HG ARG 20 2HG ARG 20 7.540 9.486 -3.401
155 2HG ARG 20 1HG ARG 20 7.917 11.105 -2.850
156 1HD ARG 20 2HD ARG 20 10.350 10.649 -3.147
157 2HD ARG 20 1HD ARG 20 9.980 9.024 -3.725
158 HE ARG 20 HE ARG 20 8.453 10.733 -5.316
159 1HH1 ARG 20 1HH1 ARG 20 11.804 10.254 -4.565
160 2HH1 ARG 20 2HH1 ARG 20 12.345 10.807 -6.115
161 1HH2 ARG 20 1HH2 ARG 20 9.115 11.432 -7.282
162 2HH2 ARG 20 2HH2 ARG 20 10.802 11.482 -7.676
163 H CYS 21 H CYS 21 7.307 6.678 -0.010
164 HA CYS 21 HA CYS 21 8.689 7.077 2.578
165 1HB CYS 21 2HB CYS 21 6.194 5.478 2.018
166 2HB CYS 21 1HB CYS 21 6.752 6.045 3.563
167 H CY3 22 H CY3 22 8.421 4.728 0.100
168 HA CY3 22 HA CY3 22 9.971 2.782 1.724
169 1HB CY3 22 1HB CY3 22 8.437 0.981 0.783
170 2HB CY3 22 2HB CY3 22 7.444 2.253 0.122
171 1HN1 CY3 22 1H CY3 22 10.628 4.692 -0.473
172 2HN1 CY3 22 2H CY3 22 11.314 3.746 -1.696
Start of MODEL 8
1 HN PCA 1 HN GLP 1 -6.857 5.794 -0.603
2 HA PCA 1 HA GLP 1 -5.622 6.725 1.444
3 1HB PCA 1 1HB GLP 1 -6.705 5.927 3.283
4 2HB PCA 1 2HB GLP 1 -5.529 4.641 3.249
5 1HG PCA 1 1HG GLP 1 -8.218 4.162 3.042
6 2HG PCA 1 2HG GLP 1 -7.014 3.123 2.249
7 H ARG 2 H ARG 2 -3.447 6.561 1.578
8 HA ARG 2 HA ARG 2 -2.093 4.743 -0.208
9 1HB ARG 2 2HB ARG 2 -1.291 7.065 0.204
10 2HB ARG 2 1HB ARG 2 -1.004 6.684 1.886
11 1HG ARG 2 2HG ARG 2 1.110 6.612 0.610
12 2HG ARG 2 1HG ARG 2 0.727 5.030 1.254
13 1HD ARG 2 2HD ARG 2 1.516 4.891 -1.093
14 2HD ARG 2 1HD ARG 2 -0.148 4.336 -0.981
15 HE ARG 2 HE ARG 2 0.089 7.188 -1.571
16 1HH1 ARG 2 1HH1 ARG 2 0.028 3.981 -2.885
17 2HH1 ARG 2 2HH1 ARG 2 -0.492 4.510 -4.449
18 1HH2 ARG 2 1HH2 ARG 2 -0.568 7.878 -3.544
19 2HH2 ARG 2 2HH2 ARG 2 -0.835 6.746 -4.828
20 H LEU 3 H LEU 3 -2.183 2.699 0.351
21 HA LEU 3 HA LEU 3 -2.128 1.611 2.966
22 1HB LEU 3 2HB LEU 3 -1.877 -0.571 1.829
23 2HB LEU 3 1HB LEU 3 -3.068 0.410 1.027
24 HG LEU 3 HG LEU 3 -0.228 -0.131 0.022
25 1HD1 LEU 3 1HD1 LEU 3 -1.751 -2.050 -0.186
26 2HD1 LEU 3 2HD1 LEU 3 -1.395 -1.384 -1.767
27 3HD1 LEU 3 3HD1 LEU 3 -2.937 -1.044 -0.997
28 1HD2 LEU 3 1HD2 LEU 3 -0.916 2.135 -0.761
29 2HD2 LEU 3 2HD2 LEU 3 -2.409 1.454 -1.390
30 3HD2 LEU 3 3HD2 LEU 3 -0.860 0.988 -2.071
31 H CYS 4 H CYS 4 0.420 1.595 0.567
32 HA CYS 4 HA CYS 4 2.515 0.400 1.909
33 1HB CYS 4 2HB CYS 4 2.827 2.771 0.060
34 2HB CYS 4 1HB CYS 4 3.969 1.533 0.389
35 H CYS 5 H CYS 5 2.154 3.888 1.630
36 HA CYS 5 HA CYS 5 4.174 4.457 3.629
37 1HB CYS 5 2HB CYS 5 3.453 5.976 1.695
38 2HB CYS 5 1HB CYS 5 2.043 6.370 2.646
39 H GLY 6 H GLY 6 0.676 4.366 3.630
40 1HA GLY 6 2HA GLY 6 0.181 5.498 6.194
41 2HA GLY 6 1HA GLY 6 -0.896 4.380 5.364
42 H PHE 7 H PHE 7 0.940 2.224 5.209
43 HA PHE 7 HA PHE 7 1.808 1.552 7.886
44 1HB PHE 7 2HB PHE 7 0.195 -0.396 8.133
45 2HB PHE 7 1HB PHE 7 -0.545 1.184 8.250
46 HD1 PHE 7 HD1 PHE 7 -2.296 1.803 6.765
47 HD2 PHE 7 HD2 PHE 7 0.051 -1.629 5.898
48 HE1 PHE 7 HE1 PHE 7 -3.858 1.191 4.977
49 HE2 PHE 7 HE2 PHE 7 -1.515 -2.250 4.103
50 HZ PHE 7 HZ PHE 7 -3.472 -0.835 3.642
51 HA HYP 8 HA HYP 8 4.733 -0.623 5.761
52 1HB HYP 8 1HB HYP 8 5.921 -0.556 7.687
53 2HB HYP 8 2HB HYP 8 5.738 -2.291 7.621
54 1HD HYP 8 1HD1 HYP 8 3.555 0.683 8.842
55 2HD HYP 8 2HD1 HYP 8 2.317 -0.574 9.043
56 HOD HYP 8 HD2 HYP 8 4.444 -0.908 10.779
57 HG HYP 8 HG HYP 8 3.869 -2.288 9.052
58 H LYS 9 H LYS 9 1.927 -2.259 6.567
59 HA LYS 9 HA LYS 9 2.616 -4.947 5.922
60 1HB LYS 9 2HB LYS 9 0.416 -4.241 7.002
61 2HB LYS 9 1HB LYS 9 -0.062 -3.554 5.468
62 1HG LYS 9 2HG LYS 9 -1.085 -5.752 5.725
63 2HG LYS 9 1HG LYS 9 -0.020 -5.707 4.343
64 1HD LYS 9 2HD LYS 9 0.266 -7.809 5.590
65 2HD LYS 9 1HD LYS 9 1.750 -6.888 5.653
66 1HE LYS 9 2HE LYS 9 1.131 -6.075 7.944
67 2HE LYS 9 1HE LYS 9 -0.367 -6.993 7.858
68 1HZ LYS 9 1HZ LYS 9 2.334 -7.878 8.334
69 2HZ LYS 9 2HZ LYS 9 1.448 -8.860 7.267
70 3HZ LYS 9 3HZ LYS 9 0.856 -8.554 8.829
71 H SER 10 H SER 10 1.675 -2.146 3.859
72 HA SER 10 HA SER 10 1.853 -3.939 1.498
73 1HB SER 10 2HB SER 10 1.077 -1.012 1.798
74 2HB SER 10 1HB SER 10 1.025 -1.928 0.278
75 HG SER 10 HG SER 10 -0.227 -2.648 2.720
76 H CYS 11 H CYS 11 3.493 -1.289 3.026
77 HA CYS 11 HA CYS 11 5.288 -0.224 1.353
78 1HB CYS 11 2HB CYS 11 5.082 0.206 3.719
79 2HB CYS 11 1HB CYS 11 5.861 -1.305 4.075
80 H ARG 12 H ARG 12 5.676 -3.542 2.441
81 HA ARG 12 HA ARG 12 8.352 -3.761 1.190
82 1HB ARG 12 2HB ARG 12 7.819 -4.714 3.450
83 2HB ARG 12 1HB ARG 12 6.664 -5.800 2.709
84 1HG ARG 12 2HG ARG 12 8.488 -6.927 1.433
85 2HG ARG 12 1HG ARG 12 9.649 -5.773 2.061
86 1HD ARG 12 2HD ARG 12 8.003 -7.728 3.732
87 2HD ARG 12 1HD ARG 12 9.696 -7.934 3.291
88 HE ARG 12 HE ARG 12 9.258 -5.391 4.595
89 1HH1 ARG 12 1HH1 ARG 12 9.609 -8.796 5.144
90 2HH1 ARG 12 2HH1 ARG 12 10.209 -8.587 6.755
91 1HH2 ARG 12 1HH2 ARG 12 10.012 -5.103 6.624
92 2HH2 ARG 12 2HH2 ARG 12 10.441 -6.463 7.608
93 H SER 13 H SER 13 5.792 -3.367 -0.287
94 HA SER 13 HA SER 13 5.685 -5.810 -2.003
95 1HB SER 13 2HB SER 13 3.474 -4.964 -1.212
96 2HB SER 13 1HB SER 13 3.816 -3.386 -1.944
97 HG SER 13 HG SER 13 3.897 -4.320 -3.928
98 H ARG 14 H ARG 14 5.961 -5.663 -4.211
99 HA ARG 14 HA ARG 14 8.025 -3.999 -5.174
100 1HB ARG 14 2HB ARG 14 7.384 -6.164 -6.215
101 2HB ARG 14 1HB ARG 14 5.862 -5.477 -6.731
102 1HG ARG 14 2HG ARG 14 7.492 -5.526 -8.602
103 2HG ARG 14 1HG ARG 14 7.038 -3.882 -8.220
104 1HD ARG 14 2HD ARG 14 9.501 -4.105 -8.577
105 2HD ARG 14 1HD ARG 14 9.158 -3.583 -6.935
106 HE ARG 14 HE ARG 14 9.349 -6.487 -7.215
107 1HH1 ARG 14 1HH1 ARG 14 11.092 -3.525 -6.744
108 2HH1 ARG 14 2HH1 ARG 14 12.430 -4.306 -5.971
109 1HH2 ARG 14 1HH2 ARG 14 11.036 -7.491 -6.241
110 2HH2 ARG 14 2HH2 ARG 14 12.400 -6.580 -5.683
111 H GLN 15 H GLN 15 4.566 -3.708 -5.266
112 HA GLN 15 HA GLN 15 4.323 -1.446 -7.000
113 1HB GLN 15 2HB GLN 15 2.442 -2.964 -6.417
114 2HB GLN 15 1HB GLN 15 2.515 -2.433 -4.749
115 1HG GLN 15 2HG GLN 15 1.924 -0.099 -5.479
116 2HG GLN 15 1HG GLN 15 1.838 -0.659 -7.146
117 1HE2 GLN 15 1HE2 GLN 15 0.445 -1.299 -3.900
118 2HE2 GLN 15 2HE2 GLN 15 -1.073 -1.796 -4.477
119 H CYS 16 H CYS 16 4.956 -1.826 -3.607
120 HA CYS 16 HA CYS 16 4.667 1.012 -2.990
121 1HB CYS 16 2HB CYS 16 5.701 -1.222 -1.271
122 2HB CYS 16 1HB CYS 16 5.340 0.387 -0.766
123 H LYS 17 H LYS 17 7.252 -0.974 -4.068
124 HA LYS 17 HA LYS 17 9.472 0.217 -2.805
125 1HB LYS 17 2HB LYS 17 9.300 -0.826 -5.667
126 2HB LYS 17 1HB LYS 17 10.790 -0.484 -4.819
127 1HG LYS 17 2HG LYS 17 8.705 -2.504 -3.954
128 2HG LYS 17 1HG LYS 17 10.196 -2.903 -4.773
129 1HD LYS 17 2HD LYS 17 11.479 -1.938 -2.831
130 2HD LYS 17 1HD LYS 17 9.961 -1.632 -2.003
131 1HE LYS 17 2HE LYS 17 10.926 -4.381 -2.865
132 2HE LYS 17 1HE LYS 17 10.955 -3.750 -1.227
133 1HZ LYS 17 1HZ LYS 17 8.613 -4.420 -2.886
134 2HZ LYS 17 2HZ LYS 17 8.481 -3.423 -1.517
135 3HZ LYS 17 3HZ LYS 17 9.042 -5.016 -1.355
136 HA HYP 18 HA HYP 18 9.649 3.589 -6.246
137 1HB HYP 18 1HB HYP 18 8.575 2.988 -8.145
138 2HB HYP 18 2HB HYP 18 7.408 4.181 -7.626
139 1HD HYP 18 1HD1 HYP 18 8.067 0.429 -6.784
140 2HD HYP 18 2HD1 HYP 18 6.808 0.738 -5.576
141 HOD HYP 18 HD2 HYP 18 6.004 0.761 -8.135
142 HG HYP 18 HG HYP 18 6.002 2.581 -6.654
143 H HIS 19 H HIS 19 7.607 3.218 -3.651
144 HA HIS 19 HA HIS 19 6.528 5.951 -3.617
145 1HB HIS 19 2HB HIS 19 6.601 3.804 -1.443
146 2HB HIS 19 1HB HIS 19 5.751 5.331 -1.312
147 HD1 HIS 19 HD1 HIS 19 3.435 4.297 -1.328
148 HD2 HIS 19 HD2 HIS 19 5.530 3.177 -4.641
149 HE1 HIS 19 HE1 HIS 19 1.821 3.209 -2.842
150 H ARG 20 H ARG 20 7.281 7.624 -2.388
151 HA ARG 20 HA ARG 20 10.114 7.675 -1.809
152 1HB ARG 20 2HB ARG 20 7.870 9.646 -1.200
153 2HB ARG 20 1HB ARG 20 9.553 9.982 -0.866
154 1HG ARG 20 2HG ARG 20 8.880 11.009 -2.997
155 2HG ARG 20 1HG ARG 20 10.116 9.806 -3.257
156 1HD ARG 20 2HD ARG 20 8.335 9.697 -4.992
157 2HD ARG 20 1HD ARG 20 8.422 8.197 -4.110
158 HE ARG 20 HE ARG 20 6.293 8.651 -3.193
159 1HH1 ARG 20 1HH1 ARG 20 7.613 11.466 -4.727
160 2HH1 ARG 20 2HH1 ARG 20 6.131 12.353 -4.625
161 1HH2 ARG 20 1HH2 ARG 20 4.409 9.760 -3.051
162 2HH2 ARG 20 2HH2 ARG 20 4.293 11.378 -3.662
163 H CYS 21 H CYS 21 7.390 6.713 -0.073
164 HA CYS 21 HA CYS 21 8.554 7.110 2.612
165 1HB CYS 21 2HB CYS 21 6.078 5.549 1.837
166 2HB CYS 21 1HB CYS 21 6.502 6.097 3.428
167 H CY3 22 H CY3 22 8.346 4.754 0.147
168 HA CY3 22 HA CY3 22 9.858 2.790 1.750
169 1HB CY3 22 1HB CY3 22 8.236 1.008 0.851
170 2HB CY3 22 2HB CY3 22 7.230 2.312 0.292
171 1HN1 CY3 22 1H CY3 22 10.944 4.462 -0.058
172 2HN1 CY3 22 2H CY3 22 11.311 3.663 -1.502
Start of MODEL 9
1 HN PCA 1 HN GLP 1 -4.512 7.997 -0.751
2 HA PCA 1 HA GLP 1 -5.543 5.883 0.432
3 1HB PCA 1 1HB GLP 1 -5.490 3.900 -0.728
4 2HB PCA 1 2HB GLP 1 -3.860 4.142 -1.297
5 1HG PCA 1 1HG GLP 1 -6.429 5.123 -2.494
6 2HG PCA 1 2HG GLP 1 -4.920 4.651 -3.306
7 H ARG 2 H ARG 2 -4.517 5.161 2.198
8 HA ARG 2 HA ARG 2 -1.573 5.651 2.421
9 1HB ARG 2 2HB ARG 2 -3.747 5.612 4.571
10 2HB ARG 2 1HB ARG 2 -2.050 5.907 4.882
11 1HG ARG 2 2HG ARG 2 -3.831 7.665 3.152
12 2HG ARG 2 1HG ARG 2 -3.335 8.020 4.793
13 1HD ARG 2 2HD ARG 2 -0.916 8.005 4.027
14 2HD ARG 2 1HD ARG 2 -1.478 7.747 2.382
15 HE ARG 2 HE ARG 2 -2.218 9.967 2.273
16 1HH1 ARG 2 1HH1 ARG 2 -1.325 9.106 5.516
17 2HH1 ARG 2 2HH1 ARG 2 -1.383 10.741 6.080
18 1HH2 ARG 2 1HH2 ARG 2 -2.298 12.041 2.978
19 2HH2 ARG 2 2HH2 ARG 2 -1.941 12.423 4.629
20 H LEU 3 H LEU 3 -1.701 3.492 1.261
21 HA LEU 3 HA LEU 3 -2.038 1.183 3.095
22 1HB LEU 3 2HB LEU 3 -1.228 1.279 0.132
23 2HB LEU 3 1HB LEU 3 -1.567 -0.178 1.041
24 HG LEU 3 HG LEU 3 -3.567 2.049 0.441
25 1HD1 LEU 3 1HD1 LEU 3 -4.561 0.356 -1.099
26 2HD1 LEU 3 2HD1 LEU 3 -3.272 -0.769 -0.704
27 3HD1 LEU 3 3HD1 LEU 3 -2.907 0.719 -1.561
28 1HD2 LEU 3 1HD2 LEU 3 -4.079 0.831 2.580
29 2HD2 LEU 3 2HD2 LEU 3 -3.978 -0.697 1.722
30 3HD2 LEU 3 3HD2 LEU 3 -5.250 0.450 1.333
31 H CYS 4 H CYS 4 0.338 1.871 0.673
32 HA CYS 4 HA CYS 4 2.634 0.745 1.847
33 1HB CYS 4 2HB CYS 4 2.786 3.105 -0.049
34 2HB CYS 4 1HB CYS 4 3.821 1.760 0.142
35 H CYS 5 H CYS 5 1.699 4.112 1.550
36 HA CYS 5 HA CYS 5 3.810 5.102 3.233
37 1HB CYS 5 2HB CYS 5 2.503 6.366 1.411
38 2HB CYS 5 1HB CYS 5 1.225 6.549 2.589
39 H GLY 6 H GLY 6 0.367 4.537 3.790
40 1HA GLY 6 2HA GLY 6 0.248 5.556 6.448
41 2HA GLY 6 1HA GLY 6 -0.858 4.365 5.781
42 H PHE 7 H PHE 7 1.178 2.417 5.202
43 HA PHE 7 HA PHE 7 2.500 1.773 7.699
44 1HB PHE 7 2HB PHE 7 1.161 -0.357 8.081
45 2HB PHE 7 1HB PHE 7 0.270 1.122 8.365
46 HD1 PHE 7 HD1 PHE 7 -1.707 1.611 7.090
47 HD2 PHE 7 HD2 PHE 7 0.855 -1.548 5.869
48 HE1 PHE 7 HE1 PHE 7 -3.396 0.869 5.471
49 HE2 PHE 7 HE2 PHE 7 -0.833 -2.301 4.252
50 HZ PHE 7 HZ PHE 7 -2.961 -1.090 4.047
51 HA HYP 8 HA HYP 8 5.261 -0.168 5.048
52 1HB HYP 8 1HB HYP 8 6.742 0.025 6.769
53 2HB HYP 8 2HB HYP 8 6.680 -1.722 6.724
54 1HD HYP 8 1HD1 HYP 8 4.550 1.116 8.287
55 2HD HYP 8 2HD1 HYP 8 3.434 -0.202 8.702
56 HOD HYP 8 HD2 HYP 8 6.589 -1.176 9.712
57 HG HYP 8 HG HYP 8 5.049 -1.839 8.430
58 H LYS 9 H LYS 9 2.756 -1.952 6.378
59 HA LYS 9 HA LYS 9 3.475 -4.618 5.628
60 1HB LYS 9 2HB LYS 9 0.623 -3.501 5.523
61 2HB LYS 9 1HB LYS 9 1.115 -5.148 5.764
62 1HG LYS 9 2HG LYS 9 1.689 -2.916 7.743
63 2HG LYS 9 1HG LYS 9 0.419 -4.109 7.901
64 1HD LYS 9 2HD LYS 9 2.098 -5.934 7.984
65 2HD LYS 9 1HD LYS 9 3.400 -4.775 7.782
66 1HE LYS 9 2HE LYS 9 1.447 -4.795 10.114
67 2HE LYS 9 1HE LYS 9 3.109 -5.360 10.168
68 1HZ LYS 9 1HZ LYS 9 3.502 -3.280 10.820
69 2HZ LYS 9 2HZ LYS 9 2.073 -2.664 10.140
70 3HZ LYS 9 3HZ LYS 9 3.437 -2.918 9.163
71 H SER 10 H SER 10 2.005 -1.878 3.779
72 HA SER 10 HA SER 10 1.773 -3.613 1.428
73 1HB SER 10 2HB SER 10 1.324 -0.648 1.913
74 2HB SER 10 1HB SER 10 0.981 -1.436 0.362
75 HG SER 10 HG SER 10 -0.364 -2.859 1.499
76 H CYS 11 H CYS 11 4.120 -1.422 2.833
77 HA CYS 11 HA CYS 11 5.651 -0.775 0.534
78 1HB CYS 11 2HB CYS 11 6.588 -1.185 3.359
79 2HB CYS 11 1HB CYS 11 7.603 -0.576 2.093
80 H ARG 12 H ARG 12 5.274 -3.832 1.946
81 HA ARG 12 HA ARG 12 7.897 -4.883 1.207
82 1HB ARG 12 2HB ARG 12 6.512 -5.782 3.113
83 2HB ARG 12 1HB ARG 12 5.305 -6.316 1.968
84 1HG ARG 12 2HG ARG 12 6.725 -8.206 2.630
85 2HG ARG 12 1HG ARG 12 6.971 -7.875 0.932
86 1HD ARG 12 2HD ARG 12 9.077 -6.585 1.524
87 2HD ARG 12 1HD ARG 12 8.785 -6.956 3.216
88 HE ARG 12 HE ARG 12 9.476 -9.173 2.832
89 1HH1 ARG 12 1HH1 ARG 12 9.057 -7.464 -0.160
90 2HH1 ARG 12 2HH1 ARG 12 9.820 -8.704 -1.097
91 1HH2 ARG 12 1HH2 ARG 12 10.438 -10.742 1.665
92 2HH2 ARG 12 2HH2 ARG 12 10.613 -10.588 -0.051
93 H SER 13 H SER 13 4.982 -4.250 -0.360
94 HA SER 13 HA SER 13 5.171 -6.231 -2.487
95 1HB SER 13 2HB SER 13 2.946 -5.293 -1.795
96 2HB SER 13 1HB SER 13 3.477 -3.685 -2.319
97 HG SER 13 HG SER 13 3.769 -5.852 -4.063
98 H ARG 14 H ARG 14 5.669 -5.830 -4.621
99 HA ARG 14 HA ARG 14 7.916 -4.128 -5.139
100 1HB ARG 14 2HB ARG 14 7.455 -6.240 -6.359
101 2HB ARG 14 1HB ARG 14 6.016 -5.538 -7.071
102 1HG ARG 14 2HG ARG 14 7.450 -3.804 -8.203
103 2HG ARG 14 1HG ARG 14 8.876 -4.552 -7.510
104 1HD ARG 14 2HD ARG 14 6.931 -5.904 -9.448
105 2HD ARG 14 1HD ARG 14 8.526 -5.299 -9.844
106 HE ARG 14 HE ARG 14 9.528 -7.082 -8.618
107 1HH1 ARG 14 1HH1 ARG 14 6.053 -7.195 -8.516
108 2HH1 ARG 14 2HH1 ARG 14 6.028 -8.834 -7.964
109 1HH2 ARG 14 1HH2 ARG 14 9.496 -9.142 -7.922
110 2HH2 ARG 14 2HH2 ARG 14 7.992 -9.948 -7.619
111 H GLN 15 H GLN 15 4.493 -3.818 -5.549
112 HA GLN 15 HA GLN 15 4.370 -1.539 -7.261
113 1HB GLN 15 2HB GLN 15 2.446 -3.048 -6.736
114 2HB GLN 15 1HB GLN 15 2.447 -2.494 -5.080
115 1HG GLN 15 2HG GLN 15 1.881 -0.731 -7.510
116 2HG GLN 15 1HG GLN 15 0.656 -1.408 -6.455
117 1HE2 GLN 15 1HE2 GLN 15 1.605 -0.904 -3.908
118 2HE2 GLN 15 2HE2 GLN 15 1.802 0.766 -3.674
119 H CYS 16 H CYS 16 4.351 -1.873 -3.747
120 HA CYS 16 HA CYS 16 4.431 0.985 -3.255
121 1HB CYS 16 2HB CYS 16 4.930 -1.294 -1.409
122 2HB CYS 16 1HB CYS 16 4.780 0.362 -0.951
123 H LYS 17 H LYS 17 6.865 -1.345 -3.820
124 HA LYS 17 HA LYS 17 8.990 -0.628 -2.243
125 1HB LYS 17 2HB LYS 17 9.045 -2.446 -3.903
126 2HB LYS 17 1HB LYS 17 9.077 -1.302 -5.222
127 1HG LYS 17 2HG LYS 17 11.329 -2.154 -4.812
128 2HG LYS 17 1HG LYS 17 11.283 -0.444 -4.447
129 1HD LYS 17 2HD LYS 17 11.043 -1.004 -1.995
130 2HD LYS 17 1HD LYS 17 11.096 -2.710 -2.398
131 1HE LYS 17 2HE LYS 17 13.319 -1.904 -1.660
132 2HE LYS 17 1HE LYS 17 13.392 -2.374 -3.353
133 1HZ LYS 17 1HZ LYS 17 13.517 -0.222 -4.046
134 2HZ LYS 17 2HZ LYS 17 14.364 -0.124 -2.577
135 3HZ LYS 17 3HZ LYS 17 12.750 0.402 -2.664
136 HA HYP 18 HA HYP 18 10.448 2.955 -4.923
137 1HB HYP 18 1HB HYP 18 10.091 2.328 -7.071
138 2HB HYP 18 2HB HYP 18 9.160 3.803 -7.084
139 1HD HYP 18 1HD1 HYP 18 7.756 0.172 -5.774
140 2HD HYP 18 2HD1 HYP 18 6.776 1.500 -5.144
141 HOD HYP 18 HD2 HYP 18 8.747 0.467 -7.705
142 HG HYP 18 HG HYP 18 7.145 2.697 -7.009
143 H HIS 19 H HIS 19 7.656 3.056 -3.238
144 HA HIS 19 HA HIS 19 6.814 5.777 -3.653
145 1HB HIS 19 2HB HIS 19 6.389 3.881 -1.298
146 2HB HIS 19 1HB HIS 19 5.614 5.451 -1.428
147 HD1 HIS 19 HD1 HIS 19 3.320 4.256 -1.609
148 HD2 HIS 19 HD2 HIS 19 5.780 3.307 -4.711
149 HE1 HIS 19 HE1 HIS 19 1.901 3.181 -3.319
150 H ARG 20 H ARG 20 7.182 7.582 -2.509
151 HA ARG 20 HA ARG 20 9.837 7.956 -1.460
152 1HB ARG 20 2HB ARG 20 7.391 9.767 -1.245
153 2HB ARG 20 1HB ARG 20 9.049 10.262 -0.955
154 1HG ARG 20 2HG ARG 20 9.637 9.726 -3.311
155 2HG ARG 20 1HG ARG 20 7.986 9.206 -3.610
156 1HD ARG 20 2HD ARG 20 7.171 11.514 -3.032
157 2HD ARG 20 1HD ARG 20 8.835 12.013 -2.770
158 HE ARG 20 HE ARG 20 9.147 12.106 -5.087
159 1HH1 ARG 20 1HH1 ARG 20 6.271 10.321 -4.327
160 2HH1 ARG 20 2HH1 ARG 20 5.759 10.230 -5.979
161 1HH2 ARG 20 1HH2 ARG 20 8.517 11.998 -7.178
162 2HH2 ARG 20 2HH2 ARG 20 7.048 11.189 -7.617
163 H CYS 21 H CYS 21 6.903 6.940 -0.104
164 HA CYS 21 HA CYS 21 7.534 7.685 2.679
165 1HB CYS 21 2HB CYS 21 5.382 5.866 1.594
166 2HB CYS 21 1HB CYS 21 5.485 6.491 3.214
167 H CY3 22 H CY3 22 7.881 5.031 0.511
168 HA CY3 22 HA CY3 22 8.824 3.195 2.674
169 1HB CY3 22 1HB CY3 22 8.539 1.421 1.008
170 2HB CY3 22 2HB CY3 22 8.143 2.584 -0.217
171 1HN1 CY3 22 1H CY3 22 9.895 5.464 0.531
172 2HN1 CY3 22 2H CY3 22 11.430 4.871 0.171
Start of MODEL 10
1 HN PCA 1 HN GLP 1 -6.713 6.505 -0.255
2 HA PCA 1 HA GLP 1 -6.321 4.104 0.571
3 1HB PCA 1 1HB GLP 1 -6.823 2.740 -1.191
4 2HB PCA 1 2HB GLP 1 -5.118 2.787 -1.540
5 1HG PCA 1 1HG GLP 1 -6.978 3.641 -3.347
6 2HG PCA 1 2HG GLP 1 -5.371 4.395 -3.241
7 H ARG 2 H ARG 2 -4.880 5.279 1.833
8 HA ARG 2 HA ARG 2 -2.149 5.840 0.835
9 1HB ARG 2 2HB ARG 2 -3.485 7.452 2.319
10 2HB ARG 2 1HB ARG 2 -3.400 6.268 3.600
11 1HG ARG 2 2HG ARG 2 -1.681 7.912 4.004
12 2HG ARG 2 1HG ARG 2 -0.864 6.446 3.512
13 1HD ARG 2 2HD ARG 2 -0.638 7.312 1.184
14 2HD ARG 2 1HD ARG 2 -1.491 8.779 1.638
15 HE ARG 2 HE ARG 2 1.287 8.187 2.147
16 1HH1 ARG 2 1HH1 ARG 2 -1.493 9.821 3.421
17 2HH1 ARG 2 2HH1 ARG 2 -0.548 10.965 4.311
18 1HH2 ARG 2 1HH2 ARG 2 2.496 9.625 3.262
19 2HH2 ARG 2 2HH2 ARG 2 1.740 10.854 4.219
20 H LEU 3 H LEU 3 -2.399 3.342 0.523
21 HA LEU 3 HA LEU 3 -2.092 1.561 2.730
22 1HB LEU 3 2HB LEU 3 -1.292 1.269 -0.200
23 2HB LEU 3 1HB LEU 3 -1.354 -0.059 0.938
24 HG LEU 3 HG LEU 3 -3.750 1.667 0.155
25 1HD1 LEU 3 1HD1 LEU 3 -2.961 -1.174 -0.663
26 2HD1 LEU 3 2HD1 LEU 3 -2.913 0.232 -1.712
27 3HD1 LEU 3 3HD1 LEU 3 -4.453 -0.364 -1.116
28 1HD2 LEU 3 1HD2 LEU 3 -3.935 0.629 2.449
29 2HD2 LEU 3 2HD2 LEU 3 -3.579 -0.939 1.750
30 3HD2 LEU 3 3HD2 LEU 3 -5.061 -0.099 1.322
31 H CYS 4 H CYS 4 0.417 1.578 0.367
32 HA CYS 4 HA CYS 4 2.585 0.728 1.631
33 1HB CYS 4 2HB CYS 4 2.799 3.149 -0.172
34 2HB CYS 4 1HB CYS 4 3.945 1.914 0.120
35 H CYS 5 H CYS 5 1.857 4.184 1.680
36 HA CYS 5 HA CYS 5 4.068 4.708 3.533
37 1HB CYS 5 2HB CYS 5 3.182 6.277 1.715
38 2HB CYS 5 1HB CYS 5 1.836 6.580 2.782
39 H GLY 6 H GLY 6 0.630 4.221 3.771
40 1HA GLY 6 2HA GLY 6 0.197 5.302 6.386
41 2HA GLY 6 1HA GLY 6 -0.835 4.129 5.591
42 H PHE 7 H PHE 7 0.965 2.012 5.306
43 HA PHE 7 HA PHE 7 2.055 1.418 7.957
44 1HB PHE 7 2HB PHE 7 0.599 -0.507 8.425
45 2HB PHE 7 1HB PHE 7 -0.350 0.936 8.254
46 HD1 PHE 7 HD1 PHE 7 -1.608 -1.639 8.229
47 HD2 PHE 7 HD2 PHE 7 0.030 0.478 4.916
48 HE1 PHE 7 HE1 PHE 7 -3.121 -2.819 6.711
49 HE2 PHE 7 HE2 PHE 7 -1.481 -0.695 3.415
50 HZ PHE 7 HZ PHE 7 -3.065 -2.354 4.297
51 HA HYP 8 HA HYP 8 5.033 -0.767 5.821
52 1HB HYP 8 1HB HYP 8 6.199 -0.940 7.743
53 2HB HYP 8 2HB HYP 8 5.854 -2.647 7.591
54 1HD HYP 8 1HD1 HYP 8 3.942 0.471 8.881
55 2HD HYP 8 2HD1 HYP 8 2.603 -0.672 9.086
56 HOD HYP 8 HD2 HYP 8 4.648 -1.094 10.761
57 HG HYP 8 HG HYP 8 3.986 -2.528 9.013
58 H LYS 9 H LYS 9 2.132 -2.263 6.465
59 HA LYS 9 HA LYS 9 2.596 -4.949 5.624
60 1HB LYS 9 2HB LYS 9 0.094 -3.218 5.581
61 2HB LYS 9 1HB LYS 9 0.076 -4.916 5.173
62 1HG LYS 9 2HG LYS 9 -0.627 -4.605 7.503
63 2HG LYS 9 1HG LYS 9 0.872 -5.502 7.438
64 1HD LYS 9 2HD LYS 9 2.148 -3.493 8.084
65 2HD LYS 9 1HD LYS 9 0.694 -2.516 8.025
66 1HE LYS 9 2HE LYS 9 1.258 -3.162 10.352
67 2HE LYS 9 1HE LYS 9 -0.244 -3.940 9.880
68 1HZ LYS 9 1HZ LYS 9 1.483 -5.361 11.010
69 2HZ LYS 9 2HZ LYS 9 2.369 -5.274 9.563
70 3HZ LYS 9 3HZ LYS 9 0.821 -5.971 9.571
71 H SER 10 H SER 10 1.668 -1.999 3.793
72 HA SER 10 HA SER 10 1.700 -3.588 1.294
73 1HB SER 10 2HB SER 10 1.076 -0.666 1.901
74 2HB SER 10 1HB SER 10 0.917 -1.403 0.293
75 HG SER 10 HG SER 10 -0.947 -2.020 1.046
76 H CYS 11 H CYS 11 3.486 -1.156 2.987
77 HA CYS 11 HA CYS 11 5.315 -0.066 1.321
78 1HB CYS 11 2HB CYS 11 5.060 0.259 3.736
79 2HB CYS 11 1HB CYS 11 5.837 -1.272 3.994
80 H ARG 12 H ARG 12 5.452 -3.415 2.287
81 HA ARG 12 HA ARG 12 8.156 -3.874 1.318
82 1HB ARG 12 2HB ARG 12 7.196 -5.094 3.237
83 2HB ARG 12 1HB ARG 12 5.968 -5.782 2.206
84 1HG ARG 12 2HG ARG 12 7.737 -7.432 2.617
85 2HG ARG 12 1HG ARG 12 7.705 -7.024 0.921
86 1HD ARG 12 2HD ARG 12 10.049 -7.087 1.779
87 2HD ARG 12 1HD ARG 12 9.644 -5.465 1.253
88 HE ARG 12 HE ARG 12 9.816 -4.741 3.476
89 1HH1 ARG 12 1HH1 ARG 12 9.540 -8.198 3.368
90 2HH1 ARG 12 2HH1 ARG 12 9.855 -8.383 5.059
91 1HH2 ARG 12 1HH2 ARG 12 10.212 -4.960 5.617
92 2HH2 ARG 12 2HH2 ARG 12 10.239 -6.529 6.350
93 H SER 13 H SER 13 5.021 -4.146 -0.154
94 HA SER 13 HA SER 13 5.655 -6.027 -2.209
95 1HB SER 13 2HB SER 13 3.616 -5.102 -3.385
96 2HB SER 13 1HB SER 13 3.274 -5.414 -1.678
97 HG SER 13 HG SER 13 4.037 -2.963 -2.871
98 H ARG 14 H ARG 14 6.110 -5.763 -4.342
99 HA ARG 14 HA ARG 14 8.097 -3.890 -5.077
100 1HB ARG 14 2HB ARG 14 7.742 -6.081 -6.207
101 2HB ARG 14 1HB ARG 14 6.197 -5.535 -6.816
102 1HG ARG 14 2HG ARG 14 7.902 -5.422 -8.583
103 2HG ARG 14 1HG ARG 14 7.336 -3.811 -8.208
104 1HD ARG 14 2HD ARG 14 9.355 -3.405 -6.821
105 2HD ARG 14 1HD ARG 14 9.911 -5.053 -7.133
106 HE ARG 14 HE ARG 14 9.381 -3.600 -9.584
107 1HH1 ARG 14 1HH1 ARG 14 11.665 -4.051 -7.014
108 2HH1 ARG 14 2HH1 ARG 14 13.019 -3.581 -7.985
109 1HH2 ARG 14 1HH2 ARG 14 11.078 -2.998 -10.827
110 2HH2 ARG 14 2HH2 ARG 14 12.684 -2.971 -10.177
111 H GLN 15 H GLN 15 4.694 -3.783 -5.107
112 HA GLN 15 HA GLN 15 4.197 -1.643 -6.928
113 1HB GLN 15 2HB GLN 15 2.455 -3.251 -6.031
114 2HB GLN 15 1HB GLN 15 2.623 -2.513 -4.457
115 1HG GLN 15 2HG GLN 15 0.646 -1.588 -5.621
116 2HG GLN 15 1HG GLN 15 1.837 -0.321 -5.369
117 1HE2 GLN 15 1HE2 GLN 15 1.790 -2.912 -7.843
118 2HE2 GLN 15 2HE2 GLN 15 1.758 -1.863 -9.183
119 H CYS 16 H CYS 16 4.771 -1.817 -3.483
120 HA CYS 16 HA CYS 16 4.624 1.059 -3.082
121 1HB CYS 16 2HB CYS 16 5.390 -1.134 -1.195
122 2HB CYS 16 1HB CYS 16 5.149 0.521 -0.784
123 H LYS 17 H LYS 17 7.254 -1.181 -3.598
124 HA LYS 17 HA LYS 17 9.370 0.125 -2.326
125 1HB LYS 17 2HB LYS 17 9.436 -1.265 -5.025
126 2HB LYS 17 1HB LYS 17 10.864 -0.812 -4.112
127 1HG LYS 17 2HG LYS 17 10.030 -2.182 -2.189
128 2HG LYS 17 1HG LYS 17 8.656 -2.675 -3.153
129 1HD LYS 17 2HD LYS 17 10.249 -3.655 -4.853
130 2HD LYS 17 1HD LYS 17 11.572 -3.244 -3.784
131 1HE LYS 17 2HE LYS 17 9.257 -5.092 -3.068
132 2HE LYS 17 1HE LYS 17 10.891 -5.605 -3.449
133 1HZ LYS 17 1HZ LYS 17 10.995 -5.540 -1.204
134 2HZ LYS 17 2HZ LYS 17 9.873 -4.274 -1.058
135 3HZ LYS 17 3HZ LYS 17 11.468 -3.943 -1.536
136 HA HYP 18 HA HYP 18 10.008 3.230 -5.930
137 1HB HYP 18 1HB HYP 18 9.233 2.385 -7.889
138 2HB HYP 18 2HB HYP 18 8.076 3.684 -7.718
139 1HD HYP 18 1HD1 HYP 18 8.253 0.000 -6.307
140 2HD HYP 18 2HD1 HYP 18 6.914 0.647 -5.344
141 HOD HYP 18 HD2 HYP 18 7.976 0.511 -8.417
142 HG HYP 18 HG HYP 18 6.426 2.284 -6.832
143 H HIS 19 H HIS 19 7.949 3.202 -3.484
144 HA HIS 19 HA HIS 19 6.742 5.877 -3.906
145 1HB HIS 19 2HB HIS 19 6.503 3.908 -1.587
146 2HB HIS 19 1HB HIS 19 5.686 5.458 -1.657
147 HD1 HIS 19 HD1 HIS 19 3.359 4.525 -1.909
148 HD2 HIS 19 HD2 HIS 19 5.800 3.045 -4.819
149 HE1 HIS 19 HE1 HIS 19 1.900 3.369 -3.522
150 H ARG 20 H ARG 20 7.163 7.628 -2.601
151 HA ARG 20 HA ARG 20 9.889 8.025 -1.815
152 1HB ARG 20 2HB ARG 20 7.421 9.666 -1.121
153 2HB ARG 20 1HB ARG 20 9.077 10.214 -0.938
154 1HG ARG 20 2HG ARG 20 9.434 9.961 -3.387
155 2HG ARG 20 1HG ARG 20 7.773 9.418 -3.578
156 1HD ARG 20 2HD ARG 20 6.951 11.585 -2.655
157 2HD ARG 20 1HD ARG 20 8.609 12.149 -2.487
158 HE ARG 20 HE ARG 20 7.080 11.957 -4.961
159 1HH1 ARG 20 1HH1 ARG 20 10.248 11.987 -3.552
160 2HH1 ARG 20 2HH1 ARG 20 11.011 12.541 -5.003
161 1HH2 ARG 20 1HH2 ARG 20 8.024 12.658 -6.806
162 2HH2 ARG 20 2HH2 ARG 20 9.732 12.926 -6.876
163 H CYS 21 H CYS 21 7.162 6.841 -0.111
164 HA CYS 21 HA CYS 21 8.331 7.304 2.560
165 1HB CYS 21 2HB CYS 21 5.875 5.720 1.785
166 2HB CYS 21 1HB CYS 21 6.298 6.229 3.392
167 H CY3 22 H CY3 22 8.295 4.888 0.169
168 HA CY3 22 HA CY3 22 9.851 3.053 1.871
169 1HB CY3 22 1HB CY3 22 8.357 1.143 1.070
170 2HB CY3 22 2HB CY3 22 7.258 2.339 0.430
171 1HN1 CY3 22 1H CY3 22 10.942 4.631 0.057
172 2HN1 CY3 22 2H CY3 22 11.309 3.820 -1.380
Start of MODEL 11
1 HN PCA 1 HN GLP 1 -6.279 5.630 -1.898
2 HA PCA 1 HA GLP 1 -6.281 6.013 0.636
3 1HB PCA 1 1HB GLP 1 -7.354 4.406 1.791
4 2HB PCA 1 2HB GLP 1 -6.029 3.310 1.540
5 1HG PCA 1 1HG GLP 1 -8.635 3.227 0.303
6 2HG PCA 1 2HG GLP 1 -7.283 2.110 0.043
7 H ARG 2 H ARG 2 -4.520 5.598 2.176
8 HA ARG 2 HA ARG 2 -1.955 5.198 0.736
9 1HB ARG 2 2HB ARG 2 -2.548 6.369 3.487
10 2HB ARG 2 1HB ARG 2 -0.946 6.223 2.807
11 1HG ARG 2 2HG ARG 2 -1.716 8.503 2.531
12 2HG ARG 2 1HG ARG 2 -1.584 7.756 0.957
13 1HD ARG 2 2HD ARG 2 -4.029 7.474 0.830
14 2HD ARG 2 1HD ARG 2 -4.223 8.088 2.468
15 HE ARG 2 HE ARG 2 -3.688 9.631 0.038
16 1HH1 ARG 2 1HH1 ARG 2 -3.482 9.550 3.500
17 2HH1 ARG 2 2HH1 ARG 2 -3.463 11.273 3.649
18 1HH2 ARG 2 1HH2 ARG 2 -3.659 11.820 0.211
19 2HH2 ARG 2 2HH2 ARG 2 -3.561 12.575 1.768
20 H LEU 3 H LEU 3 -2.006 2.918 0.639
21 HA LEU 3 HA LEU 3 -2.121 1.349 3.118
22 1HB LEU 3 2HB LEU 3 -1.396 0.532 0.256
23 2HB LEU 3 1HB LEU 3 -1.548 -0.579 1.595
24 HG LEU 3 HG LEU 3 -3.956 -0.031 1.806
25 1HD1 LEU 3 1HD1 LEU 3 -3.575 1.646 -0.710
26 2HD1 LEU 3 2HD1 LEU 3 -4.008 2.276 0.872
27 3HD1 LEU 3 3HD1 LEU 3 -5.115 1.231 0.023
28 1HD2 LEU 3 1HD2 LEU 3 -3.221 -1.928 0.403
29 2HD2 LEU 3 2HD2 LEU 3 -3.064 -0.864 -0.985
30 3HD2 LEU 3 3HD2 LEU 3 -4.647 -1.182 -0.295
31 H CYS 4 H CYS 4 0.209 1.452 0.543
32 HA CYS 4 HA CYS 4 2.558 0.566 1.644
33 1HB CYS 4 2HB CYS 4 2.565 2.954 -0.207
34 2HB CYS 4 1HB CYS 4 3.698 1.693 -0.031
35 H CYS 5 H CYS 5 1.584 3.938 1.486
36 HA CYS 5 HA CYS 5 3.759 4.841 3.181
37 1HB CYS 5 2HB CYS 5 2.674 6.198 1.345
38 2HB CYS 5 1HB CYS 5 1.279 6.392 2.377
39 H GLY 6 H GLY 6 0.264 4.494 3.662
40 1HA GLY 6 2HA GLY 6 0.078 5.599 6.256
41 2HA GLY 6 1HA GLY 6 -1.004 4.364 5.634
42 H PHE 7 H PHE 7 1.081 2.435 5.219
43 HA PHE 7 HA PHE 7 2.341 1.907 7.772
44 1HB PHE 7 2HB PHE 7 1.030 -0.217 8.209
45 2HB PHE 7 1HB PHE 7 0.079 1.244 8.369
46 HD1 PHE 7 HD1 PHE 7 0.782 -1.632 6.196
47 HD2 PHE 7 HD2 PHE 7 -1.757 1.711 6.833
48 HE1 PHE 7 HE1 PHE 7 -0.795 -2.520 4.531
49 HE2 PHE 7 HE2 PHE 7 -3.331 0.836 5.170
50 HZ PHE 7 HZ PHE 7 -2.855 -1.281 4.012
51 HA HYP 8 HA HYP 8 5.147 0.138 5.046
52 1HB HYP 8 1HB HYP 8 6.681 0.534 6.678
53 2HB HYP 8 2HB HYP 8 6.781 -1.210 6.704
54 1HD HYP 8 1HD1 HYP 8 4.439 1.466 8.283
55 2HD HYP 8 2HD1 HYP 8 3.490 0.048 8.778
56 HOD HYP 8 HD2 HYP 8 5.939 0.225 10.011
57 HG HYP 8 HG HYP 8 5.274 -1.403 8.506
58 H LYS 9 H LYS 9 2.874 -1.834 6.529
59 HA LYS 9 HA LYS 9 3.844 -4.434 5.839
60 1HB LYS 9 2HB LYS 9 0.905 -3.568 5.855
61 2HB LYS 9 1HB LYS 9 1.526 -5.188 5.988
62 1HG LYS 9 2HG LYS 9 2.645 -4.674 8.118
63 2HG LYS 9 1HG LYS 9 2.089 -3.010 8.032
64 1HD LYS 9 2HD LYS 9 -0.275 -3.791 8.065
65 2HD LYS 9 1HD LYS 9 0.274 -5.458 8.149
66 1HE LYS 9 2HE LYS 9 1.420 -4.972 10.308
67 2HE LYS 9 1HE LYS 9 0.865 -3.304 10.225
68 1HZ LYS 9 1HZ LYS 9 -0.899 -5.681 10.283
69 2HZ LYS 9 2HZ LYS 9 -1.397 -4.059 10.284
70 3HZ LYS 9 3HZ LYS 9 -0.548 -4.686 11.613
71 H SER 10 H SER 10 2.103 -1.912 3.940
72 HA SER 10 HA SER 10 1.863 -3.744 1.677
73 1HB SER 10 2HB SER 10 1.285 -0.797 2.115
74 2HB SER 10 1HB SER 10 0.955 -1.613 0.569
75 HG SER 10 HG SER 10 -0.738 -2.358 1.545
76 H CYS 11 H CYS 11 4.302 -1.612 2.918
77 HA CYS 11 HA CYS 11 5.628 -0.945 0.466
78 1HB CYS 11 2HB CYS 11 6.809 -1.291 3.216
79 2HB CYS 11 1HB CYS 11 7.685 -0.673 1.857
80 H ARG 12 H ARG 12 5.201 -3.959 1.789
81 HA ARG 12 HA ARG 12 7.789 -5.149 1.097
82 1HB ARG 12 2HB ARG 12 5.900 -5.889 2.838
83 2HB ARG 12 1HB ARG 12 5.172 -6.658 1.458
84 1HG ARG 12 2HG ARG 12 7.786 -7.317 2.819
85 2HG ARG 12 1HG ARG 12 6.382 -8.325 2.653
86 1HD ARG 12 2HD ARG 12 8.006 -9.271 1.181
87 2HD ARG 12 1HD ARG 12 6.868 -8.436 0.138
88 HE ARG 12 HE ARG 12 8.620 -7.019 -0.515
89 1HH1 ARG 12 1HH1 ARG 12 9.386 -8.456 2.548
90 2HH1 ARG 12 2HH1 ARG 12 10.971 -7.760 2.585
91 1HH2 ARG 12 1HH2 ARG 12 10.595 -6.144 -0.482
92 2HH2 ARG 12 2HH2 ARG 12 11.668 -6.435 0.847
93 H SER 13 H SER 13 4.762 -4.341 -0.378
94 HA SER 13 HA SER 13 4.879 -6.112 -2.654
95 1HB SER 13 2HB SER 13 2.729 -5.047 -1.937
96 2HB SER 13 1HB SER 13 3.389 -3.452 -2.335
97 HG SER 13 HG SER 13 3.390 -5.599 -4.168
98 H ARG 14 H ARG 14 5.658 -5.754 -4.664
99 HA ARG 14 HA ARG 14 7.924 -4.040 -4.972
100 1HB ARG 14 2HB ARG 14 7.572 -6.173 -6.266
101 2HB ARG 14 1HB ARG 14 6.234 -5.427 -7.111
102 1HG ARG 14 2HG ARG 14 8.241 -5.351 -8.521
103 2HG ARG 14 1HG ARG 14 7.789 -3.721 -8.080
104 1HD ARG 14 2HD ARG 14 9.553 -3.795 -6.228
105 2HD ARG 14 1HD ARG 14 9.989 -5.399 -6.790
106 HE ARG 14 HE ARG 14 11.001 -4.448 -8.694
107 1HH1 ARG 14 1HH1 ARG 14 9.194 -2.086 -6.902
108 2HH1 ARG 14 2HH1 ARG 14 9.867 -0.751 -7.773
109 1HH2 ARG 14 1HH2 ARG 14 11.850 -2.771 -9.811
110 2HH2 ARG 14 2HH2 ARG 14 11.387 -1.142 -9.446
111 H GLN 15 H GLN 15 4.554 -3.690 -5.597
112 HA GLN 15 HA GLN 15 4.633 -1.405 -7.342
113 1HB GLN 15 2HB GLN 15 2.639 -2.874 -7.074
114 2HB GLN 15 1HB GLN 15 2.475 -2.363 -5.404
115 1HG GLN 15 2HG GLN 15 2.088 -0.007 -6.169
116 2HG GLN 15 1HG GLN 15 2.260 -0.529 -7.842
117 1HE2 GLN 15 1HE2 GLN 15 0.337 -1.235 -4.889
118 2HE2 GLN 15 2HE2 GLN 15 -1.086 -1.633 -5.724
119 H CYS 16 H CYS 16 4.544 -1.884 -3.882
120 HA CYS 16 HA CYS 16 4.392 0.958 -3.253
121 1HB CYS 16 2HB CYS 16 4.932 -1.383 -1.489
122 2HB CYS 16 1HB CYS 16 4.727 0.240 -0.959
123 H LYS 17 H LYS 17 6.903 -1.324 -3.742
124 HA LYS 17 HA LYS 17 8.996 -0.537 -2.164
125 1HB LYS 17 2HB LYS 17 9.102 -2.391 -3.772
126 2HB LYS 17 1HB LYS 17 9.103 -1.279 -5.119
127 1HG LYS 17 2HG LYS 17 11.376 -2.075 -4.703
128 2HG LYS 17 1HG LYS 17 11.289 -0.356 -4.395
129 1HD LYS 17 2HD LYS 17 11.092 -0.819 -1.933
130 2HD LYS 17 1HD LYS 17 11.154 -2.542 -2.258
131 1HE LYS 17 2HE LYS 17 13.377 -1.678 -1.576
132 2HE LYS 17 1HE LYS 17 13.444 -2.242 -3.238
133 1HZ LYS 17 1HZ LYS 17 12.776 0.562 -2.752
134 2HZ LYS 17 2HZ LYS 17 13.609 -0.152 -4.048
135 3HZ LYS 17 3HZ LYS 17 14.389 0.068 -2.555
136 HA HYP 18 HA HYP 18 10.431 2.966 -4.966
137 1HB HYP 18 1HB HYP 18 10.084 2.485 -7.123
138 2HB HYP 18 2HB HYP 18 8.941 3.799 -7.077
139 1HD HYP 18 1HD1 HYP 18 7.707 0.139 -5.639
140 2HD HYP 18 2HD1 HYP 18 6.776 1.564 -5.178
141 HOD HYP 18 HD2 HYP 18 8.260 0.012 -7.467
142 HG HYP 18 HG HYP 18 7.169 2.400 -7.214
143 H HIS 19 H HIS 19 7.654 3.063 -3.249
144 HA HIS 19 HA HIS 19 6.815 5.786 -3.636
145 1HB HIS 19 2HB HIS 19 6.411 3.864 -1.300
146 2HB HIS 19 1HB HIS 19 5.647 5.442 -1.390
147 HD1 HIS 19 HD1 HIS 19 3.343 4.269 -1.561
148 HD2 HIS 19 HD2 HIS 19 5.756 3.358 -4.715
149 HE1 HIS 19 HE1 HIS 19 1.895 3.236 -3.270
150 H ARG 20 H ARG 20 7.078 7.542 -2.360
151 HA ARG 20 HA ARG 20 9.765 8.011 -1.414
152 1HB ARG 20 2HB ARG 20 7.255 9.712 -1.053
153 2HB ARG 20 1HB ARG 20 8.882 10.254 -0.727
154 1HG ARG 20 2HG ARG 20 8.169 11.151 -2.870
155 2HG ARG 20 1HG ARG 20 9.454 9.998 -3.141
156 1HD ARG 20 2HD ARG 20 7.850 8.304 -3.916
157 2HD ARG 20 1HD ARG 20 6.492 9.353 -3.491
158 HE ARG 20 HE ARG 20 8.284 10.697 -5.291
159 1HH1 ARG 20 1HH1 ARG 20 5.932 8.158 -5.128
160 2HH1 ARG 20 2HH1 ARG 20 5.465 8.323 -6.785
161 1HH2 ARG 20 1HH2 ARG 20 7.714 10.925 -7.399
162 2HH2 ARG 20 2HH2 ARG 20 6.493 9.913 -8.096
163 H CYS 21 H CYS 21 6.909 6.850 -0.008
164 HA CYS 21 HA CYS 21 7.634 7.488 2.782
165 1HB CYS 21 2HB CYS 21 5.434 5.722 1.714
166 2HB CYS 21 1HB CYS 21 5.577 6.341 3.334
167 H CY3 22 H CY3 22 8.008 4.992 0.467
168 HA CY3 22 HA CY3 22 8.967 3.037 2.522
169 1HB CY3 22 1HB CY3 22 8.611 1.336 0.796
170 2HB CY3 22 2HB CY3 22 8.171 2.551 -0.363
171 1HN1 CY3 22 1H CY3 22 10.020 5.395 0.474
172 2HN1 CY3 22 2H CY3 22 11.528 4.785 0.031
Start of MODEL 12
1 HN PCA 1 HN GLP 1 -5.838 7.559 1.076
2 HA PCA 1 HA GLP 1 -3.412 8.389 1.055
3 1HB PCA 1 1HB GLP 1 -2.830 8.882 3.189
4 2HB PCA 1 2HB GLP 1 -2.247 7.243 3.285
5 1HG PCA 1 1HG GLP 1 -4.255 8.214 4.909
6 2HG PCA 1 2HG GLP 1 -4.110 6.497 4.471
7 H ARG 2 H ARG 2 -1.397 7.112 0.825
8 HA ARG 2 HA ARG 2 -1.932 4.665 -0.610
9 1HB ARG 2 2HB ARG 2 0.728 5.826 0.309
10 2HB ARG 2 1HB ARG 2 0.546 4.512 -0.834
11 1HG ARG 2 2HG ARG 2 -0.696 6.043 -2.377
12 2HG ARG 2 1HG ARG 2 -0.466 7.362 -1.236
13 1HD ARG 2 2HD ARG 2 2.004 7.099 -1.420
14 2HD ARG 2 1HD ARG 2 1.766 5.752 -2.521
15 HE ARG 2 HE ARG 2 0.726 8.474 -3.187
16 1HH1 ARG 2 1HH1 ARG 2 2.676 5.688 -3.997
17 2HH1 ARG 2 2HH1 ARG 2 2.987 6.269 -5.593
18 1HH2 ARG 2 1HH2 ARG 2 1.138 9.185 -5.195
19 2HH2 ARG 2 2HH2 ARG 2 2.119 8.257 -6.280
20 H LEU 3 H LEU 3 -2.307 2.807 0.300
21 HA LEU 3 HA LEU 3 -2.226 1.997 2.915
22 1HB LEU 3 2HB LEU 3 -2.157 -0.342 2.042
23 2HB LEU 3 1HB LEU 3 -3.260 0.660 1.139
24 HG LEU 3 HG LEU 3 -0.469 -0.196 0.214
25 1HD1 LEU 3 1HD1 LEU 3 -1.736 -1.602 -1.402
26 2HD1 LEU 3 2HD1 LEU 3 -3.248 -1.060 -0.690
27 3HD1 LEU 3 3HD1 LEU 3 -2.136 -2.041 0.247
28 1HD2 LEU 3 1HD2 LEU 3 -1.053 1.982 -0.859
29 2HD2 LEU 3 2HD2 LEU 3 -2.588 1.300 -1.375
30 3HD2 LEU 3 3HD2 LEU 3 -1.074 0.675 -2.004
31 H CYS 4 H CYS 4 0.333 1.662 0.625
32 HA CYS 4 HA CYS 4 2.372 0.323 1.909
33 1HB CYS 4 2HB CYS 4 2.779 2.756 0.152
34 2HB CYS 4 1HB CYS 4 3.865 1.448 0.393
35 H CYS 5 H CYS 5 2.258 3.829 1.675
36 HA CYS 5 HA CYS 5 4.254 4.310 3.674
37 1HB CYS 5 2HB CYS 5 3.563 5.878 1.810
38 2HB CYS 5 1HB CYS 5 2.125 6.251 2.721
39 H GLY 6 H GLY 6 0.758 4.532 3.747
40 1HA GLY 6 2HA GLY 6 0.303 5.561 6.316
41 2HA GLY 6 1HA GLY 6 -0.797 4.462 5.481
42 H PHE 7 H PHE 7 0.967 2.296 5.282
43 HA PHE 7 HA PHE 7 1.885 1.569 7.933
44 1HB PHE 7 2HB PHE 7 0.239 -0.341 8.204
45 2HB PHE 7 1HB PHE 7 -0.474 1.249 8.338
46 HD1 PHE 7 HD1 PHE 7 -0.070 -1.651 6.122
47 HD2 PHE 7 HD2 PHE 7 -2.126 2.009 6.735
48 HE1 PHE 7 HE1 PHE 7 -1.662 -2.257 4.338
49 HE2 PHE 7 HE2 PHE 7 -3.716 1.420 4.962
50 HZ PHE 7 HZ PHE 7 -3.490 -0.713 3.763
51 HA HYP 8 HA HYP 8 4.695 -0.453 5.502
52 1HB HYP 8 1HB HYP 8 6.078 -0.278 7.288
53 2HB HYP 8 2HB HYP 8 5.988 -2.023 7.271
54 1HD HYP 8 1HD1 HYP 8 3.790 0.857 8.667
55 2HD HYP 8 2HD1 HYP 8 2.648 -0.454 9.024
56 HOD HYP 8 HD2 HYP 8 4.954 -0.579 10.514
57 HG HYP 8 HG HYP 8 4.284 -2.086 8.892
58 H LYS 9 H LYS 9 2.063 -2.157 6.535
59 HA LYS 9 HA LYS 9 2.741 -4.869 5.962
60 1HB LYS 9 2HB LYS 9 0.600 -3.956 7.106
61 2HB LYS 9 1HB LYS 9 0.051 -3.507 5.509
62 1HG LYS 9 2HG LYS 9 0.619 -6.356 6.312
63 2HG LYS 9 1HG LYS 9 -0.961 -5.608 6.333
64 1HD LYS 9 2HD LYS 9 -0.749 -5.216 3.829
65 2HD LYS 9 1HD LYS 9 0.759 -6.116 3.864
66 1HE LYS 9 2HE LYS 9 -1.055 -7.609 3.212
67 2HE LYS 9 1HE LYS 9 -0.356 -8.109 4.745
68 1HZ LYS 9 1HZ LYS 9 -2.895 -7.971 4.485
69 2HZ LYS 9 2HZ LYS 9 -2.669 -6.304 4.724
70 3HZ LYS 9 3HZ LYS 9 -2.170 -7.409 5.914
71 H SER 10 H SER 10 1.483 -2.157 3.886
72 HA SER 10 HA SER 10 1.725 -3.919 1.544
73 1HB SER 10 2HB SER 10 0.902 -1.011 1.871
74 2HB SER 10 1HB SER 10 0.829 -1.920 0.348
75 HG SER 10 HG SER 10 -0.592 -3.296 1.249
76 H CYS 11 H CYS 11 3.576 -1.454 3.104
77 HA CYS 11 HA CYS 11 5.245 -0.412 1.166
78 1HB CYS 11 2HB CYS 11 5.152 0.228 3.488
79 2HB CYS 11 1HB CYS 11 5.883 -1.275 3.953
80 H ARG 12 H ARG 12 5.392 -3.668 2.334
81 HA ARG 12 HA ARG 12 8.098 -4.197 1.385
82 1HB ARG 12 2HB ARG 12 7.118 -5.336 3.354
83 2HB ARG 12 1HB ARG 12 5.870 -6.030 2.350
84 1HG ARG 12 2HG ARG 12 7.649 -7.674 2.863
85 2HG ARG 12 1HG ARG 12 7.532 -7.407 1.143
86 1HD ARG 12 2HD ARG 12 9.905 -7.438 1.905
87 2HD ARG 12 1HD ARG 12 9.507 -5.848 1.271
88 HE ARG 12 HE ARG 12 8.987 -5.913 4.090
89 1HH1 ARG 12 1HH1 ARG 12 11.573 -5.917 1.785
90 2HH1 ARG 12 2HH1 ARG 12 12.690 -5.153 2.865
91 1HH2 ARG 12 1HH2 ARG 12 10.386 -4.942 5.476
92 2HH2 ARG 12 2HH2 ARG 12 12.010 -4.593 4.985
93 H SER 13 H SER 13 5.209 -3.878 -0.184
94 HA SER 13 HA SER 13 5.517 -5.947 -2.219
95 1HB SER 13 2HB SER 13 3.233 -5.147 -1.588
96 2HB SER 13 1HB SER 13 3.641 -3.521 -2.153
97 HG SER 13 HG SER 13 3.980 -4.332 -4.195
98 H ARG 14 H ARG 14 6.082 -5.668 -4.311
99 HA ARG 14 HA ARG 14 8.201 -3.898 -4.953
100 1HB ARG 14 2HB ARG 14 7.777 -6.060 -6.106
101 2HB ARG 14 1HB ARG 14 6.299 -5.414 -6.794
102 1HG ARG 14 2HG ARG 14 7.631 -3.683 -8.014
103 2HG ARG 14 1HG ARG 14 9.104 -4.339 -7.321
104 1HD ARG 14 2HD ARG 14 8.684 -6.509 -8.443
105 2HD ARG 14 1HD ARG 14 7.174 -5.901 -9.107
106 HE ARG 14 HE ARG 14 9.873 -5.258 -10.033
107 1HH1 ARG 14 1HH1 ARG 14 6.549 -4.262 -9.922
108 2HH1 ARG 14 2HH1 ARG 14 6.685 -3.277 -11.338
109 1HH2 ARG 14 1HH2 ARG 14 10.059 -4.011 -11.823
110 2HH2 ARG 14 2HH2 ARG 14 8.697 -3.130 -12.427
111 H GLN 15 H GLN 15 4.767 -3.718 -5.456
112 HA GLN 15 HA GLN 15 4.663 -1.431 -7.163
113 1HB GLN 15 2HB GLN 15 2.763 -2.995 -6.777
114 2HB GLN 15 1HB GLN 15 2.639 -2.452 -5.116
115 1HG GLN 15 2HG GLN 15 2.123 -0.127 -5.924
116 2HG GLN 15 1HG GLN 15 2.218 -0.698 -7.584
117 1HE2 GLN 15 1HE2 GLN 15 0.848 -3.245 -7.181
118 2HE2 GLN 15 2HE2 GLN 15 -0.773 -2.889 -6.826
119 H CYS 16 H CYS 16 4.924 -1.837 -3.720
120 HA CYS 16 HA CYS 16 4.520 0.979 -3.103
121 1HB CYS 16 2HB CYS 16 5.438 -1.278 -1.359
122 2HB CYS 16 1HB CYS 16 5.109 0.334 -0.837
123 H LYS 17 H LYS 17 7.293 -1.015 -3.747
124 HA LYS 17 HA LYS 17 9.278 0.372 -2.337
125 1HB LYS 17 2HB LYS 17 9.453 -0.991 -5.050
126 2HB LYS 17 1HB LYS 17 10.857 -0.440 -4.154
127 1HG LYS 17 2HG LYS 17 10.141 -1.853 -2.211
128 2HG LYS 17 1HG LYS 17 8.771 -2.417 -3.143
129 1HD LYS 17 2HD LYS 17 10.324 -3.393 -4.837
130 2HD LYS 17 1HD LYS 17 11.688 -2.818 -3.899
131 1HE LYS 17 2HE LYS 17 11.244 -5.207 -3.395
132 2HE LYS 17 1HE LYS 17 10.972 -4.221 -1.966
133 1HZ LYS 17 1HZ LYS 17 8.590 -4.217 -2.525
134 2HZ LYS 17 2HZ LYS 17 9.201 -5.767 -2.206
135 3HZ LYS 17 3HZ LYS 17 8.909 -5.284 -3.807
136 HA HYP 18 HA HYP 18 9.832 3.495 -6.018
137 1HB HYP 18 1HB HYP 18 8.872 2.852 -7.957
138 2HB HYP 18 2HB HYP 18 7.640 4.014 -7.527
139 1HD HYP 18 1HD1 HYP 18 8.429 0.342 -6.554
140 2HD HYP 18 2HD1 HYP 18 7.056 0.565 -5.460
141 HOD HYP 18 HD2 HYP 18 6.280 0.592 -8.010
142 HG HYP 18 HG HYP 18 6.247 2.398 -6.573
143 H HIS 19 H HIS 19 7.431 3.233 -3.656
144 HA HIS 19 HA HIS 19 6.418 5.942 -3.787
145 1HB HIS 19 2HB HIS 19 6.425 3.953 -1.463
146 2HB HIS 19 1HB HIS 19 5.562 5.480 -1.456
147 HD1 HIS 19 HD1 HIS 19 3.242 4.464 -1.505
148 HD2 HIS 19 HD2 HIS 19 5.471 3.098 -4.634
149 HE1 HIS 19 HE1 HIS 19 1.686 3.274 -3.003
150 H ARG 20 H ARG 20 6.919 7.676 -2.394
151 HA ARG 20 HA ARG 20 9.733 8.036 -1.912
152 1HB ARG 20 2HB ARG 20 7.388 9.699 -0.900
153 2HB ARG 20 1HB ARG 20 9.061 10.189 -0.825
154 1HG ARG 20 2HG ARG 20 8.046 11.323 -2.702
155 2HG ARG 20 1HG ARG 20 9.178 10.152 -3.327
156 1HD ARG 20 2HD ARG 20 7.034 10.204 -4.607
157 2HD ARG 20 1HD ARG 20 7.316 8.618 -3.928
158 HE ARG 20 HE ARG 20 5.690 10.587 -2.376
159 1HH1 ARG 20 1HH1 ARG 20 5.818 7.670 -4.256
160 2HH1 ARG 20 2HH1 ARG 20 4.249 7.155 -3.742
161 1HH2 ARG 20 1HH2 ARG 20 3.709 9.954 -1.745
162 2HH2 ARG 20 2HH2 ARG 20 3.036 8.466 -2.319
163 H CYS 21 H CYS 21 7.234 6.692 -0.045
164 HA CYS 21 HA CYS 21 8.602 7.090 2.548
165 1HB CYS 21 2HB CYS 21 6.126 5.470 1.953
166 2HB CYS 21 1HB CYS 21 6.667 6.024 3.510
167 H CY3 22 H CY3 22 8.435 4.761 0.047
168 HA CY3 22 HA CY3 22 9.991 2.837 1.697
169 1HB CY3 22 1HB CY3 22 8.530 0.996 0.705
170 2HB CY3 22 2HB CY3 22 7.499 2.248 0.054
171 1HN1 CY3 22 1H CY3 22 10.572 4.779 -0.547
172 2HN1 CY3 22 2H CY3 22 11.343 3.844 -1.727
Start of MODEL 13
1 HN PCA 1 HN GLP 1 -7.007 4.746 1.562
2 HA PCA 1 HA GLP 1 -5.083 5.212 -0.001
3 1HB PCA 1 1HB GLP 1 -5.735 7.212 -0.953
4 2HB PCA 1 2HB GLP 1 -4.510 7.875 0.094
5 1HG PCA 1 1HG GLP 1 -7.111 8.699 0.225
6 2HG PCA 1 2HG GLP 1 -6.087 8.638 1.675
7 H ARG 2 H ARG 2 -5.119 4.272 2.542
8 HA ARG 2 HA ARG 2 -2.709 5.483 3.842
9 1HB ARG 2 2HB ARG 2 -4.991 3.867 5.082
10 2HB ARG 2 1HB ARG 2 -3.636 4.543 5.971
11 1HG ARG 2 2HG ARG 2 -4.318 6.835 5.312
12 2HG ARG 2 1HG ARG 2 -5.644 6.190 4.364
13 1HD ARG 2 2HD ARG 2 -6.626 5.192 6.455
14 2HD ARG 2 1HD ARG 2 -5.312 5.906 7.381
15 HE ARG 2 HE ARG 2 -6.382 7.977 7.224
16 1HH1 ARG 2 1HH1 ARG 2 -7.614 5.815 4.806
17 2HH1 ARG 2 2HH1 ARG 2 -8.855 6.910 4.300
18 1HH2 ARG 2 1HH2 ARG 2 -7.948 9.374 6.597
19 2HH2 ARG 2 2HH2 ARG 2 -9.049 8.952 5.328
20 H LEU 3 H LEU 3 -2.535 3.783 1.709
21 HA LEU 3 HA LEU 3 -1.938 1.078 2.655
22 1HB LEU 3 2HB LEU 3 -1.462 2.406 -0.057
23 2HB LEU 3 1HB LEU 3 -1.146 0.719 0.269
24 HG LEU 3 HG LEU 3 -3.554 0.342 0.736
25 1HD1 LEU 3 1HD1 LEU 3 -4.289 2.630 1.391
26 2HD1 LEU 3 2HD1 LEU 3 -5.225 2.032 0.048
27 3HD1 LEU 3 3HD1 LEU 3 -3.946 3.201 -0.235
28 1HD2 LEU 3 1HD2 LEU 3 -2.608 -0.077 -1.505
29 2HD2 LEU 3 2HD2 LEU 3 -2.905 1.588 -1.970
30 3HD2 LEU 3 3HD2 LEU 3 -4.255 0.510 -1.653
31 H CYS 4 H CYS 4 0.391 1.742 0.482
32 HA CYS 4 HA CYS 4 2.692 1.278 1.791
33 1HB CYS 4 2HB CYS 4 2.697 3.568 -0.188
34 2HB CYS 4 1HB CYS 4 3.833 2.324 0.060
35 H CYS 5 H CYS 5 1.213 4.426 1.480
36 HA CYS 5 HA CYS 5 3.130 5.739 3.297
37 1HB CYS 5 2HB CYS 5 0.657 6.868 1.960
38 2HB CYS 5 1HB CYS 5 1.980 7.770 2.628
39 H GLY 6 H GLY 6 1.834 3.751 4.584
40 1HA GLY 6 2HA GLY 6 0.447 5.197 6.728
41 2HA GLY 6 1HA GLY 6 -0.531 3.984 5.899
42 H PHE 7 H PHE 7 1.458 2.093 5.395
43 HA PHE 7 HA PHE 7 2.825 1.416 7.861
44 1HB PHE 7 2HB PHE 7 1.468 -0.710 8.256
45 2HB PHE 7 1HB PHE 7 0.628 0.779 8.591
46 HD1 PHE 7 HD1 PHE 7 -1.217 -1.053 8.545
47 HD2 PHE 7 HD2 PHE 7 0.681 0.378 4.998
48 HE1 PHE 7 HE1 PHE 7 -3.120 -1.800 7.195
49 HE2 PHE 7 HE2 PHE 7 -1.196 -0.377 3.701
50 HZ PHE 7 HZ PHE 7 -3.096 -1.451 4.741
51 HA HYP 8 HA HYP 8 5.553 -0.745 5.346
52 1HB HYP 8 1HB HYP 8 6.919 -1.058 7.118
53 2HB HYP 8 2HB HYP 8 6.475 -2.738 6.948
54 1HD HYP 8 1HD1 HYP 8 4.830 0.394 8.559
55 2HD HYP 8 2HD1 HYP 8 3.487 -0.724 8.857
56 HOD HYP 8 HD2 HYP 8 6.686 -0.635 9.345
57 HG HYP 8 HG HYP 8 4.790 -2.606 8.574
58 H LYS 9 H LYS 9 2.725 -2.313 6.353
59 HA LYS 9 HA LYS 9 3.087 -4.917 5.252
60 1HB LYS 9 2HB LYS 9 1.138 -4.257 6.706
61 2HB LYS 9 1HB LYS 9 0.530 -3.265 5.392
62 1HG LYS 9 2HG LYS 9 0.362 -5.320 3.938
63 2HG LYS 9 1HG LYS 9 1.005 -6.292 5.242
64 1HD LYS 9 2HD LYS 9 -1.431 -6.535 5.140
65 2HD LYS 9 1HD LYS 9 -0.987 -5.731 6.633
66 1HE LYS 9 2HE LYS 9 -1.526 -3.538 5.620
67 2HE LYS 9 1HE LYS 9 -1.957 -4.319 4.106
68 1HZ LYS 9 1HZ LYS 9 -3.404 -5.633 6.011
69 2HZ LYS 9 2HZ LYS 9 -3.980 -4.452 4.935
70 3HZ LYS 9 3HZ LYS 9 -3.466 -4.005 6.492
71 H SER 10 H SER 10 1.909 -1.846 3.800
72 HA SER 10 HA SER 10 1.563 -3.094 1.195
73 1HB SER 10 2HB SER 10 1.547 -0.237 2.228
74 2HB SER 10 1HB SER 10 1.130 -0.644 0.546
75 HG SER 10 HG SER 10 -0.703 -0.698 1.819
76 H CYS 11 H CYS 11 4.077 -1.260 2.888
77 HA CYS 11 HA CYS 11 5.778 -0.809 0.620
78 1HB CYS 11 2HB CYS 11 6.521 -1.123 3.521
79 2HB CYS 11 1HB CYS 11 7.623 -0.614 2.280
80 H ARG 12 H ARG 12 4.936 -3.666 2.128
81 HA ARG 12 HA ARG 12 7.442 -5.111 1.752
82 1HB ARG 12 2HB ARG 12 5.683 -5.644 3.521
83 2HB ARG 12 1HB ARG 12 4.606 -6.132 2.237
84 1HG ARG 12 2HG ARG 12 5.630 -8.110 3.243
85 2HG ARG 12 1HG ARG 12 6.148 -7.968 1.581
86 1HD ARG 12 2HD ARG 12 8.052 -8.535 3.077
87 2HD ARG 12 1HD ARG 12 8.320 -6.949 2.366
88 HE ARG 12 HE ARG 12 6.926 -6.550 4.798
89 1HH1 ARG 12 1HH1 ARG 12 9.968 -7.778 3.687
90 2HH1 ARG 12 2HH1 ARG 12 10.805 -7.336 5.137
91 1HH2 ARG 12 1HH2 ARG 12 7.961 -5.980 6.640
92 2HH2 ARG 12 2HH2 ARG 12 9.652 -6.302 6.836
93 H SER 13 H SER 13 5.005 -3.994 -0.281
94 HA SER 13 HA SER 13 5.274 -6.134 -2.286
95 1HB SER 13 2HB SER 13 3.415 -3.724 -2.082
96 2HB SER 13 1HB SER 13 3.353 -4.976 -3.320
97 HG SER 13 HG SER 13 3.169 -5.351 -0.521
98 H ARG 14 H ARG 14 6.011 -5.730 -4.313
99 HA ARG 14 HA ARG 14 8.112 -3.819 -4.651
100 1HB ARG 14 2HB ARG 14 7.967 -5.989 -5.879
101 2HB ARG 14 1HB ARG 14 6.547 -5.411 -6.729
102 1HG ARG 14 2HG ARG 14 7.912 -3.589 -7.769
103 2HG ARG 14 1HG ARG 14 9.324 -4.145 -6.890
104 1HD ARG 14 2HD ARG 14 9.330 -5.031 -9.221
105 2HD ARG 14 1HD ARG 14 9.181 -6.345 -8.065
106 HE ARG 14 HE ARG 14 7.028 -6.776 -8.876
107 1HH1 ARG 14 1HH1 ARG 14 8.077 -3.628 -9.884
108 2HH1 ARG 14 2HH1 ARG 14 6.719 -3.389 -10.930
109 1HH2 ARG 14 1HH2 ARG 14 5.304 -6.492 -10.190
110 2HH2 ARG 14 2HH2 ARG 14 5.124 -5.033 -11.106
111 H GLN 15 H GLN 15 4.723 -3.745 -5.202
112 HA GLN 15 HA GLN 15 4.474 -1.608 -7.058
113 1HB GLN 15 2HB GLN 15 2.613 -3.128 -6.397
114 2HB GLN 15 1HB GLN 15 2.627 -2.454 -4.780
115 1HG GLN 15 2HG GLN 15 2.006 -0.207 -5.716
116 2HG GLN 15 1HG GLN 15 1.991 -0.899 -7.335
117 1HE2 GLN 15 1HE2 GLN 15 0.526 -1.407 -4.092
118 2HE2 GLN 15 2HE2 GLN 15 -0.974 -1.939 -4.681
119 H CYS 16 H CYS 16 4.591 -1.662 -3.537
120 HA CYS 16 HA CYS 16 4.492 1.235 -3.285
121 1HB CYS 16 2HB CYS 16 5.050 -0.860 -1.248
122 2HB CYS 16 1HB CYS 16 4.874 0.817 -0.915
123 H LYS 17 H LYS 17 6.999 -1.100 -3.548
124 HA LYS 17 HA LYS 17 9.113 -0.084 -2.115
125 1HB LYS 17 2HB LYS 17 9.173 -2.155 -3.449
126 2HB LYS 17 1HB LYS 17 9.177 -1.255 -4.933
127 1HG LYS 17 2HG LYS 17 11.451 -1.993 -4.422
128 2HG LYS 17 1HG LYS 17 11.375 -0.251 -4.379
129 1HD LYS 17 2HD LYS 17 12.693 -1.120 -2.478
130 2HD LYS 17 1HD LYS 17 11.273 -0.290 -1.889
131 1HE LYS 17 2HE LYS 17 11.638 -2.438 -0.683
132 2HE LYS 17 1HE LYS 17 10.123 -2.499 -1.561
133 1HZ LYS 17 1HZ LYS 17 11.574 -4.487 -1.777
134 2HZ LYS 17 2HZ LYS 17 12.674 -3.530 -2.650
135 3HZ LYS 17 3HZ LYS 17 11.107 -3.787 -3.252
136 HA HYP 18 HA HYP 18 10.538 2.948 -5.531
137 1HB HYP 18 1HB HYP 18 9.846 2.185 -7.569
138 2HB HYP 18 2HB HYP 18 8.958 3.692 -7.541
139 1HD HYP 18 1HD1 HYP 18 8.433 0.092 -6.229
140 2HD HYP 18 2HD1 HYP 18 7.065 0.802 -5.353
141 HOD HYP 18 HD2 HYP 18 7.557 1.943 -8.888
142 HG HYP 18 HG HYP 18 6.987 2.655 -6.726
143 H HIS 19 H HIS 19 7.754 3.242 -3.689
144 HA HIS 19 HA HIS 19 7.323 6.086 -4.145
145 1HB HIS 19 2HB HIS 19 6.241 4.222 -1.987
146 2HB HIS 19 1HB HIS 19 5.714 5.881 -2.224
147 HD1 HIS 19 HD1 HIS 19 3.732 6.015 -3.696
148 HD2 HIS 19 HD2 HIS 19 5.876 2.670 -4.607
149 HE1 HIS 19 HE1 HIS 19 2.470 4.843 -5.462
150 H ARG 20 H ARG 20 7.506 7.700 -2.618
151 HA ARG 20 HA ARG 20 10.059 7.761 -1.242
152 1HB ARG 20 2HB ARG 20 7.704 9.708 -1.043
153 2HB ARG 20 1HB ARG 20 9.314 10.014 -0.447
154 1HG ARG 20 2HG ARG 20 8.981 11.203 -2.557
155 2HG ARG 20 1HG ARG 20 10.214 9.979 -2.754
156 1HD ARG 20 2HD ARG 20 8.603 10.111 -4.676
157 2HD ARG 20 1HD ARG 20 8.645 8.513 -3.963
158 HE ARG 20 HE ARG 20 6.609 10.327 -2.843
159 1HH1 ARG 20 1HH1 ARG 20 7.351 7.926 -5.231
160 2HH1 ARG 20 2HH1 ARG 20 5.694 7.481 -5.457
161 1HH2 ARG 20 1HH2 ARG 20 4.507 9.776 -3.118
162 2HH2 ARG 20 2HH2 ARG 20 4.064 8.541 -4.248
163 H CYS 21 H CYS 21 6.813 7.049 -0.520
164 HA CYS 21 HA CYS 21 6.723 7.291 2.334
165 1HB CYS 21 2HB CYS 21 5.178 5.590 0.429
166 2HB CYS 21 1HB CYS 21 4.791 5.825 2.114
167 H CY3 22 H CY3 22 7.997 4.960 0.171
168 HA CY3 22 HA CY3 22 8.794 3.150 2.415
169 1HB CY3 22 1HB CY3 22 8.508 1.270 0.853
170 2HB CY3 22 2HB CY3 22 8.052 2.373 -0.407
171 1HN1 CY3 22 1H CY3 22 9.982 5.407 0.452
172 2HN1 CY3 22 2H CY3 22 11.479 4.740 0.022
Start of MODEL 14
1 HN PCA 1 HN GLP 1 -7.731 4.782 1.025
2 HA PCA 1 HA GLP 1 -7.754 4.114 3.499
3 1HB PCA 1 1HB GLP 1 -8.306 1.894 3.517
4 2HB PCA 1 2HB GLP 1 -6.588 1.623 3.634
5 1HG PCA 1 1HG GLP 1 -8.032 0.598 1.574
6 2HG PCA 1 2HG GLP 1 -6.364 1.163 1.325
7 H ARG 2 H ARG 2 -5.721 3.233 4.850
8 HA ARG 2 HA ARG 2 -3.512 5.011 4.143
9 1HB ARG 2 2HB ARG 2 -3.833 3.010 6.438
10 2HB ARG 2 1HB ARG 2 -2.515 4.146 6.299
11 1HG ARG 2 2HG ARG 2 -4.171 4.981 7.895
12 2HG ARG 2 1HG ARG 2 -4.079 6.049 6.518
13 1HD ARG 2 2HD ARG 2 -6.423 5.633 7.287
14 2HD ARG 2 1HD ARG 2 -6.206 5.138 5.621
15 HE ARG 2 HE ARG 2 -5.719 3.006 7.579
16 1HH1 ARG 2 1HH1 ARG 2 -8.092 4.662 5.664
17 2HH1 ARG 2 2HH1 ARG 2 -9.194 3.328 5.682
18 1HH2 ARG 2 1HH2 ARG 2 -7.101 1.314 7.611
19 2HH2 ARG 2 2HH2 ARG 2 -8.628 1.407 6.798
20 H LEU 3 H LEU 3 -2.762 4.129 2.231
21 HA LEU 3 HA LEU 3 -1.984 1.389 1.850
22 1HB LEU 3 2HB LEU 3 -1.191 3.904 0.335
23 2HB LEU 3 1HB LEU 3 -0.958 2.277 -0.267
24 HG LEU 3 HG LEU 3 -3.676 3.507 0.303
25 1HD1 LEU 3 1HD1 LEU 3 -3.869 3.449 -2.185
26 2HD1 LEU 3 2HD1 LEU 3 -2.231 2.826 -2.304
27 3HD1 LEU 3 3HD1 LEU 3 -2.511 4.448 -1.696
28 1HD2 LEU 3 1HD2 LEU 3 -2.900 0.822 -0.947
29 2HD2 LEU 3 2HD2 LEU 3 -4.537 1.438 -0.790
30 3HD2 LEU 3 3HD2 LEU 3 -3.626 1.005 0.640
31 H CYS 4 H CYS 4 0.425 1.696 0.546
32 HA CYS 4 HA CYS 4 2.379 0.704 2.042
33 1HB CYS 4 2HB CYS 4 2.969 2.920 0.073
34 2HB CYS 4 1HB CYS 4 3.970 1.589 0.498
35 H CYS 5 H CYS 5 2.219 4.181 1.560
36 HA CYS 5 HA CYS 5 4.335 4.864 3.340
37 1HB CYS 5 2HB CYS 5 3.188 6.389 1.633
38 2HB CYS 5 1HB CYS 5 1.901 6.603 2.796
39 H GLY 6 H GLY 6 0.964 4.345 3.837
40 1HA GLY 6 2HA GLY 6 0.804 5.228 6.577
41 2HA GLY 6 1HA GLY 6 -0.403 4.294 5.712
42 H PHE 7 H PHE 7 1.497 2.054 5.106
43 HA PHE 7 HA PHE 7 2.355 1.140 7.725
44 1HB PHE 7 2HB PHE 7 0.769 -0.807 7.860
45 2HB PHE 7 1HB PHE 7 0.004 0.751 8.027
46 HD1 PHE 7 HD1 PHE 7 0.640 0.340 4.510
47 HD2 PHE 7 HD2 PHE 7 -1.912 -1.004 7.656
48 HE1 PHE 7 HE1 PHE 7 -1.028 -0.309 2.884
49 HE2 PHE 7 HE2 PHE 7 -3.589 -1.651 5.994
50 HZ PHE 7 HZ PHE 7 -3.149 -1.302 3.593
51 HA HYP 8 HA HYP 8 5.138 -1.665 5.785
52 1HB HYP 8 1HB HYP 8 6.108 -2.061 7.763
53 2HB HYP 8 2HB HYP 8 5.281 -3.596 7.682
54 1HD HYP 8 1HD1 HYP 8 4.341 0.016 8.636
55 2HD HYP 8 2HD1 HYP 8 2.717 -0.651 8.892
56 HOD HYP 8 HD2 HYP 8 5.410 -2.822 10.217
57 HG HYP 8 HG HYP 8 3.466 -2.842 8.966
58 H LYS 9 H LYS 9 1.922 -2.394 6.436
59 HA LYS 9 HA LYS 9 1.697 -5.117 5.654
60 1HB LYS 9 2HB LYS 9 0.002 -3.621 6.851
61 2HB LYS 9 1HB LYS 9 -0.283 -2.814 5.336
62 1HG LYS 9 2HG LYS 9 -0.816 -5.765 5.568
63 2HG LYS 9 1HG LYS 9 -1.955 -4.632 6.223
64 1HD LYS 9 2HD LYS 9 -2.750 -5.388 4.089
65 2HD LYS 9 1HD LYS 9 -2.354 -3.699 3.965
66 1HE LYS 9 2HE LYS 9 -0.379 -4.187 2.700
67 2HE LYS 9 1HE LYS 9 -0.578 -5.928 2.912
68 1HZ LYS 9 1HZ LYS 9 -1.392 -4.647 0.809
69 2HZ LYS 9 2HZ LYS 9 -2.751 -4.321 1.773
70 3HZ LYS 9 3HZ LYS 9 -2.307 -5.929 1.447
71 H SER 10 H SER 10 1.423 -2.057 3.790
72 HA SER 10 HA SER 10 1.535 -3.650 1.281
73 1HB SER 10 2HB SER 10 0.958 -0.706 1.807
74 2HB SER 10 1HB SER 10 0.969 -1.440 0.193
75 HG SER 10 HG SER 10 -0.539 -2.971 1.018
76 H CYS 11 H CYS 11 3.238 -0.989 2.834
77 HA CYS 11 HA CYS 11 5.210 -0.216 1.167
78 1HB CYS 11 2HB CYS 11 4.852 0.537 3.432
79 2HB CYS 11 1HB CYS 11 5.513 -0.946 4.027
80 H ARG 12 H ARG 12 5.143 -3.388 2.530
81 HA ARG 12 HA ARG 12 7.919 -3.995 1.824
82 1HB ARG 12 2HB ARG 12 6.864 -4.819 3.922
83 2HB ARG 12 1HB ARG 12 5.655 -5.668 3.000
84 1HG ARG 12 2HG ARG 12 7.337 -7.205 3.903
85 2HG ARG 12 1HG ARG 12 7.355 -7.275 2.167
86 1HD ARG 12 2HD ARG 12 9.319 -5.691 3.893
87 2HD ARG 12 1HD ARG 12 9.664 -7.250 3.150
88 HE ARG 12 HE ARG 12 8.910 -5.683 1.011
89 1HH1 ARG 12 1HH1 ARG 12 11.237 -5.374 3.560
90 2HH1 ARG 12 2HH1 ARG 12 12.323 -4.428 2.599
91 1HH2 ARG 12 1HH2 ARG 12 10.259 -4.494 -0.216
92 2HH2 ARG 12 2HH2 ARG 12 11.762 -3.922 0.427
93 H SER 13 H SER 13 5.626 -3.440 -0.162
94 HA SER 13 HA SER 13 5.906 -5.905 -1.847
95 1HB SER 13 2HB SER 13 3.839 -5.172 -3.017
96 2HB SER 13 1HB SER 13 3.536 -5.238 -1.276
97 HG SER 13 HG SER 13 3.090 -3.211 -1.450
98 H ARG 14 H ARG 14 6.166 -5.687 -4.049
99 HA ARG 14 HA ARG 14 8.248 -3.998 -4.944
100 1HB ARG 14 2HB ARG 14 7.504 -6.210 -5.930
101 2HB ARG 14 1HB ARG 14 6.102 -5.418 -6.590
102 1HG ARG 14 2HG ARG 14 8.994 -4.880 -7.364
103 2HG ARG 14 1HG ARG 14 7.830 -5.768 -8.314
104 1HD ARG 14 2HD ARG 14 7.820 -2.766 -7.752
105 2HD ARG 14 1HD ARG 14 8.021 -3.570 -9.280
106 HE ARG 14 HE ARG 14 5.484 -3.093 -7.946
107 1HH1 ARG 14 1HH1 ARG 14 7.184 -5.083 -10.219
108 2HH1 ARG 14 2HH1 ARG 14 5.740 -5.555 -11.047
109 1HH2 ARG 14 1HH2 ARG 14 3.658 -3.675 -8.970
110 2HH2 ARG 14 2HH2 ARG 14 3.711 -4.748 -10.330
111 H GLN 15 H GLN 15 4.770 -3.859 -5.421
112 HA GLN 15 HA GLN 15 4.512 -1.561 -7.003
113 1HB GLN 15 2HB GLN 15 2.671 -3.129 -6.463
114 2HB GLN 15 1HB GLN 15 2.682 -2.594 -4.794
115 1HG GLN 15 2HG GLN 15 2.031 -0.287 -5.535
116 2HG GLN 15 1HG GLN 15 2.032 -0.831 -7.209
117 1HE2 GLN 15 1HE2 GLN 15 0.552 -1.628 -4.029
118 2HE2 GLN 15 2HE2 GLN 15 -0.936 -2.131 -4.674
119 H CYS 16 H CYS 16 4.968 -1.863 -3.558
120 HA CYS 16 HA CYS 16 4.614 0.983 -3.045
121 1HB CYS 16 2HB CYS 16 5.640 -1.176 -1.237
122 2HB CYS 16 1HB CYS 16 5.317 0.463 -0.789
123 H LYS 17 H LYS 17 7.354 -1.005 -3.823
124 HA LYS 17 HA LYS 17 9.445 0.349 -2.555
125 1HB LYS 17 2HB LYS 17 9.460 -0.839 -5.355
126 2HB LYS 17 1HB LYS 17 10.888 -0.336 -4.473
127 1HG LYS 17 2HG LYS 17 10.297 -1.931 -2.635
128 2HG LYS 17 1HG LYS 17 8.881 -2.426 -3.531
129 1HD LYS 17 2HD LYS 17 10.650 -4.070 -3.876
130 2HD LYS 17 1HD LYS 17 10.339 -3.241 -5.388
131 1HE LYS 17 2HE LYS 17 12.327 -1.786 -5.015
132 2HE LYS 17 1HE LYS 17 12.626 -2.586 -3.476
133 1HZ LYS 17 1HZ LYS 17 13.975 -3.749 -4.846
134 2HZ LYS 17 2HZ LYS 17 12.962 -3.584 -6.200
135 3HZ LYS 17 3HZ LYS 17 12.572 -4.696 -4.977
136 HA HYP 18 HA HYP 18 9.762 3.558 -6.152
137 1HB HYP 18 1HB HYP 18 8.784 2.869 -8.070
138 2HB HYP 18 2HB HYP 18 7.580 4.065 -7.658
139 1HD HYP 18 1HD1 HYP 18 8.250 0.366 -6.611
140 2HD HYP 18 2HD1 HYP 18 6.928 0.704 -5.485
141 HOD HYP 18 HD2 HYP 18 7.550 0.915 -8.576
142 HG HYP 18 HG HYP 18 6.149 2.493 -6.681
143 H HIS 19 H HIS 19 7.492 3.297 -3.699
144 HA HIS 19 HA HIS 19 6.427 6.013 -3.837
145 1HB HIS 19 2HB HIS 19 6.449 3.995 -1.542
146 2HB HIS 19 1HB HIS 19 5.580 5.519 -1.518
147 HD1 HIS 19 HD1 HIS 19 3.238 4.649 -1.665
148 HD2 HIS 19 HD2 HIS 19 5.523 2.989 -4.608
149 HE1 HIS 19 HE1 HIS 19 1.691 3.414 -3.134
150 H ARG 20 H ARG 20 7.056 7.768 -2.617
151 HA ARG 20 HA ARG 20 9.865 7.982 -2.000
152 1HB ARG 20 2HB ARG 20 7.560 9.851 -1.309
153 2HB ARG 20 1HB ARG 20 9.262 10.268 -1.200
154 1HG ARG 20 2HG ARG 20 9.507 9.829 -3.662
155 2HG ARG 20 1HG ARG 20 7.796 9.454 -3.758
156 1HD ARG 20 2HD ARG 20 8.202 11.797 -4.451
157 2HD ARG 20 1HD ARG 20 7.251 11.768 -2.966
158 HE ARG 20 HE ARG 20 9.990 11.865 -2.234
159 1HH1 ARG 20 1HH1 ARG 20 7.596 13.802 -3.822
160 2HH1 ARG 20 2HH1 ARG 20 8.331 15.298 -3.350
161 1HH2 ARG 20 1HH2 ARG 20 10.935 13.741 -1.623
162 2HH2 ARG 20 2HH2 ARG 20 10.250 15.265 -2.086
163 H CYS 21 H CYS 21 7.206 6.896 -0.223
164 HA CYS 21 HA CYS 21 8.383 7.423 2.442
165 1HB CYS 21 2HB CYS 21 5.921 5.836 1.712
166 2HB CYS 21 1HB CYS 21 6.358 6.386 3.300
167 H CY3 22 H CY3 22 8.263 4.984 0.060
168 HA CY3 22 HA CY3 22 9.766 3.100 1.779
169 1HB CY3 22 1HB CY3 22 8.240 1.250 0.848
170 2HB CY3 22 2HB CY3 22 7.219 2.512 0.221
171 1HN1 CY3 22 1H CY3 22 10.731 4.842 -0.203
172 2HN1 CY3 22 2H CY3 22 11.262 3.928 -1.525
Start of MODEL 15
1 HN PCA 1 HN GLP 1 -5.414 8.654 1.446
2 HA PCA 1 HA GLP 1 -5.373 6.135 0.810
3 1HB PCA 1 1HB GLP 1 -4.965 5.921 -1.406
4 2HB PCA 1 2HB GLP 1 -3.268 6.035 -1.038
5 1HG PCA 1 1HG GLP 1 -4.570 7.873 -2.620
6 2HG PCA 1 2HG GLP 1 -3.138 8.282 -1.651
7 H ARG 2 H ARG 2 -4.474 5.354 2.556
8 HA ARG 2 HA ARG 2 -1.621 5.980 3.206
9 1HB ARG 2 2HB ARG 2 -2.230 5.658 5.630
10 2HB ARG 2 1HB ARG 2 -3.056 7.004 4.903
11 1HG ARG 2 2HG ARG 2 -4.399 4.282 5.131
12 2HG ARG 2 1HG ARG 2 -4.397 5.403 6.467
13 1HD ARG 2 2HD ARG 2 -5.589 6.041 3.708
14 2HD ARG 2 1HD ARG 2 -6.479 5.547 5.126
15 HE ARG 2 HE ARG 2 -5.851 7.594 6.244
16 1HH1 ARG 2 1HH1 ARG 2 -4.905 7.477 2.902
17 2HH1 ARG 2 2HH1 ARG 2 -4.701 9.190 2.803
18 1HH2 ARG 2 1HH2 ARG 2 -5.599 9.744 6.118
19 2HH2 ARG 2 2HH2 ARG 2 -5.100 10.488 4.636
20 H LEU 3 H LEU 3 -2.011 3.984 1.510
21 HA LEU 3 HA LEU 3 -2.104 1.413 2.976
22 1HB LEU 3 2HB LEU 3 -3.272 1.770 0.748
23 2HB LEU 3 1HB LEU 3 -1.727 2.082 0.004
24 HG LEU 3 HG LEU 3 -1.012 -0.289 0.542
25 1HD1 LEU 3 1HD1 LEU 3 -2.450 -0.646 2.527
26 2HD1 LEU 3 2HD1 LEU 3 -2.718 -1.899 1.336
27 3HD1 LEU 3 3HD1 LEU 3 -3.883 -0.600 1.514
28 1HD2 LEU 3 1HD2 LEU 3 -3.633 -0.065 -0.987
29 2HD2 LEU 3 2HD2 LEU 3 -2.482 -1.385 -1.111
30 3HD2 LEU 3 3HD2 LEU 3 -2.032 0.227 -1.645
31 H CYS 4 H CYS 4 0.015 1.272 0.399
32 HA CYS 4 HA CYS 4 2.300 0.317 1.407
33 1HB CYS 4 2HB CYS 4 2.278 2.512 -0.613
34 2HB CYS 4 1HB CYS 4 3.530 1.384 -0.346
35 H CYS 5 H CYS 5 1.889 3.777 1.022
36 HA CYS 5 HA CYS 5 4.301 4.330 2.553
37 1HB CYS 5 2HB CYS 5 3.376 5.594 0.525
38 2HB CYS 5 1HB CYS 5 2.202 6.288 1.603
39 H GLY 6 H GLY 6 0.835 4.588 3.091
40 1HA GLY 6 2HA GLY 6 0.832 6.027 5.526
41 2HA GLY 6 1HA GLY 6 -0.388 4.852 5.063
42 H PHE 7 H PHE 7 1.452 2.659 4.874
43 HA PHE 7 HA PHE 7 2.685 2.305 7.457
44 1HB PHE 7 2HB PHE 7 1.162 0.388 8.145
45 2HB PHE 7 1HB PHE 7 0.435 1.971 8.214
46 HD1 PHE 7 HD1 PHE 7 -1.690 2.222 7.340
47 HD2 PHE 7 HD2 PHE 7 0.734 -0.914 5.783
48 HE1 PHE 7 HE1 PHE 7 -3.570 1.437 5.984
49 HE2 PHE 7 HE2 PHE 7 -1.148 -1.690 4.426
50 HZ PHE 7 HZ PHE 7 -3.310 -0.518 4.528
51 HA HYP 8 HA HYP 8 5.271 -0.192 5.193
52 1HB HYP 8 1HB HYP 8 6.748 0.094 6.900
53 2HB HYP 8 2HB HYP 8 6.533 -1.630 7.085
54 1HD HYP 8 1HD1 HYP 8 4.583 1.541 8.243
55 2HD HYP 8 2HD1 HYP 8 3.389 0.339 8.775
56 HOD HYP 8 HD2 HYP 8 6.005 -0.290 10.235
57 HG HYP 8 HG HYP 8 4.917 -1.387 8.772
58 H LYS 9 H LYS 9 2.595 -1.583 6.648
59 HA LYS 9 HA LYS 9 3.108 -4.367 6.294
60 1HB LYS 9 2HB LYS 9 1.123 -3.479 7.568
61 2HB LYS 9 1HB LYS 9 0.452 -2.888 6.059
62 1HG LYS 9 2HG LYS 9 0.333 -5.199 5.161
63 2HG LYS 9 1HG LYS 9 1.051 -5.817 6.632
64 1HD LYS 9 2HD LYS 9 -1.400 -6.124 6.646
65 2HD LYS 9 1HD LYS 9 -0.911 -5.048 7.934
66 1HE LYS 9 2HE LYS 9 -2.933 -4.213 6.729
67 2HE LYS 9 1HE LYS 9 -1.610 -3.077 6.570
68 1HZ LYS 9 1HZ LYS 9 -1.159 -3.864 4.397
69 2HZ LYS 9 2HZ LYS 9 -2.830 -3.574 4.488
70 3HZ LYS 9 3HZ LYS 9 -2.239 -5.164 4.566
71 H SER 10 H SER 10 1.913 -1.816 4.030
72 HA SER 10 HA SER 10 1.686 -3.868 1.920
73 1HB SER 10 2HB SER 10 1.058 -0.908 2.102
74 2HB SER 10 1HB SER 10 0.860 -1.826 0.588
75 HG SER 10 HG SER 10 -0.105 -2.653 3.119
76 H CYS 11 H CYS 11 4.115 -1.675 3.063
77 HA CYS 11 HA CYS 11 5.540 -1.106 0.693
78 1HB CYS 11 2HB CYS 11 6.452 -1.456 3.528
79 2HB CYS 11 1HB CYS 11 7.579 -1.047 2.269
80 H ARG 12 H ARG 12 5.060 -4.215 1.842
81 HA ARG 12 HA ARG 12 7.671 -5.326 1.122
82 1HB ARG 12 2HB ARG 12 6.211 -6.377 2.859
83 2HB ARG 12 1HB ARG 12 4.982 -6.672 1.647
84 1HG ARG 12 2HG ARG 12 6.534 -8.180 0.409
85 2HG ARG 12 1HG ARG 12 7.797 -7.835 1.576
86 1HD ARG 12 2HD ARG 12 6.416 -8.886 3.366
87 2HD ARG 12 1HD ARG 12 5.110 -9.140 2.211
88 HE ARG 12 HE ARG 12 6.262 -10.989 1.383
89 1HH1 ARG 12 1HH1 ARG 12 8.455 -8.940 3.118
90 2HH1 ARG 12 2HH1 ARG 12 9.775 -10.052 2.979
91 1HH2 ARG 12 1HH2 ARG 12 7.909 -12.399 1.193
92 2HH2 ARG 12 2HH2 ARG 12 9.462 -12.040 1.871
93 H SER 13 H SER 13 4.879 -4.364 -0.522
94 HA SER 13 HA SER 13 5.070 -6.175 -2.791
95 1HB SER 13 2HB SER 13 2.886 -5.213 -2.123
96 2HB SER 13 1HB SER 13 3.492 -3.581 -2.435
97 HG SER 13 HG SER 13 3.379 -5.717 -4.297
98 H ARG 14 H ARG 14 6.005 -5.844 -4.693
99 HA ARG 14 HA ARG 14 8.244 -4.141 -5.035
100 1HB ARG 14 2HB ARG 14 7.818 -6.232 -6.326
101 2HB ARG 14 1HB ARG 14 6.473 -5.461 -7.140
102 1HG ARG 14 2HG ARG 14 8.063 -3.777 -8.125
103 2HG ARG 14 1HG ARG 14 9.394 -4.571 -7.301
104 1HD ARG 14 2HD ARG 14 9.255 -5.347 -9.655
105 2HD ARG 14 1HD ARG 14 8.888 -6.683 -8.568
106 HE ARG 14 HE ARG 14 6.432 -5.434 -9.178
107 1HH1 ARG 14 1HH1 ARG 14 8.978 -7.137 -10.798
108 2HH1 ARG 14 2HH1 ARG 14 7.931 -7.764 -12.026
109 1HH2 ARG 14 1HH2 ARG 14 5.088 -6.217 -10.717
110 2HH2 ARG 14 2HH2 ARG 14 5.693 -7.237 -11.980
111 H GLN 15 H GLN 15 4.897 -3.794 -5.873
112 HA GLN 15 HA GLN 15 5.064 -1.383 -7.411
113 1HB GLN 15 2HB GLN 15 3.153 -2.960 -7.496
114 2HB GLN 15 1HB GLN 15 2.762 -2.595 -5.828
115 1HG GLN 15 2HG GLN 15 2.291 -0.222 -6.448
116 2HG GLN 15 1HG GLN 15 2.717 -0.576 -8.119
117 1HE2 GLN 15 1HE2 GLN 15 0.613 -2.037 -5.573
118 2HE2 GLN 15 2HE2 GLN 15 -0.716 -2.283 -6.602
119 H CYS 16 H CYS 16 4.841 -2.042 -3.991
120 HA CYS 16 HA CYS 16 4.228 0.701 -3.244
121 1HB CYS 16 2HB CYS 16 5.057 -1.644 -1.586
122 2HB CYS 16 1HB CYS 16 4.709 -0.094 -0.940
123 H LYS 17 H LYS 17 7.195 -1.118 -3.558
124 HA LYS 17 HA LYS 17 8.899 0.337 -1.871
125 1HB LYS 17 2HB LYS 17 9.541 -0.861 -4.604
126 2HB LYS 17 1HB LYS 17 10.736 -0.366 -3.416
127 1HG LYS 17 2HG LYS 17 9.777 -1.946 -1.763
128 2HG LYS 17 1HG LYS 17 8.549 -2.414 -2.917
129 1HD LYS 17 2HD LYS 17 10.327 -3.267 -4.459
130 2HD LYS 17 1HD LYS 17 11.546 -2.792 -3.291
131 1HE LYS 17 2HE LYS 17 11.002 -5.218 -3.096
132 2HE LYS 17 1HE LYS 17 10.588 -4.361 -1.617
133 1HZ LYS 17 1HZ LYS 17 8.594 -5.242 -1.851
134 2HZ LYS 17 2HZ LYS 17 8.909 -5.772 -3.434
135 3HZ LYS 17 3HZ LYS 17 8.345 -4.197 -3.161
136 HA HYP 18 HA HYP 18 9.674 3.665 -5.306
137 1HB HYP 18 1HB HYP 18 9.121 2.969 -7.382
138 2HB HYP 18 2HB HYP 18 7.755 4.035 -7.173
139 1HD HYP 18 1HD1 HYP 18 8.606 0.394 -6.139
140 2HD HYP 18 2HD1 HYP 18 7.076 0.518 -5.260
141 HOD HYP 18 HD2 HYP 18 6.861 0.483 -7.894
142 HG HYP 18 HG HYP 18 6.333 2.311 -6.479
143 H HIS 19 H HIS 19 7.534 3.302 -2.962
144 HA HIS 19 HA HIS 19 6.071 5.858 -3.355
145 1HB HIS 19 2HB HIS 19 5.890 3.720 -1.194
146 2HB HIS 19 1HB HIS 19 4.941 5.195 -1.190
147 HD1 HIS 19 HD1 HIS 19 2.719 4.212 -1.747
148 HD2 HIS 19 HD2 HIS 19 5.484 2.985 -4.484
149 HE1 HIS 19 HE1 HIS 19 1.471 3.065 -3.538
150 H ARG 20 H ARG 20 6.210 7.546 -1.942
151 HA ARG 20 HA ARG 20 8.704 8.455 -1.176
152 1HB ARG 20 2HB ARG 20 5.998 9.205 -0.012
153 2HB ARG 20 1HB ARG 20 7.443 10.166 0.190
154 1HG ARG 20 2HG ARG 20 6.160 9.483 -2.500
155 2HG ARG 20 1HG ARG 20 5.981 11.004 -1.662
156 1HD ARG 20 2HD ARG 20 8.634 9.896 -2.721
157 2HD ARG 20 1HD ARG 20 7.691 11.189 -3.425
158 HE ARG 20 HE ARG 20 8.114 12.566 -1.457
159 1HH1 ARG 20 1HH1 ARG 20 10.026 9.653 -1.659
160 2HH1 ARG 20 2HH1 ARG 20 11.213 10.260 -0.559
161 1HH2 ARG 20 1HH2 ARG 20 9.616 13.311 -0.090
162 2HH2 ARG 20 2HH2 ARG 20 10.988 12.340 0.332
163 H CYS 21 H CYS 21 6.659 6.460 0.831
164 HA CYS 21 HA CYS 21 8.271 7.010 3.237
165 1HB CYS 21 2HB CYS 21 6.121 4.976 2.786
166 2HB CYS 21 1HB CYS 21 6.803 5.385 4.325
167 H CY3 22 H CY3 22 8.230 4.615 0.743
168 HA CY3 22 HA CY3 22 10.414 3.137 2.128
169 1HB CY3 22 1HB CY3 22 9.348 1.015 1.164
170 2HB CY3 22 2HB CY3 22 7.961 1.984 0.788
171 1HN1 CY3 22 1H CY3 22 10.257 5.136 -0.124
172 2HN1 CY3 22 2H CY3 22 11.042 4.384 -1.421
Start of MODEL 16
1 HN PCA 1 HN GLP 1 -7.380 6.427 2.105
2 HA PCA 1 HA GLP 1 -5.895 7.790 3.849
3 1HB PCA 1 1HB GLP 1 -5.517 6.765 5.895
4 2HB PCA 1 2HB GLP 1 -5.470 5.157 5.216
5 1HG PCA 1 1HG GLP 1 -7.872 6.814 5.954
6 2HG PCA 1 2HG GLP 1 -7.642 5.057 6.089
7 H ARG 2 H ARG 2 -3.515 6.705 4.520
8 HA ARG 2 HA ARG 2 -2.341 6.144 1.883
9 1HB ARG 2 2HB ARG 2 -1.013 6.473 4.613
10 2HB ARG 2 1HB ARG 2 -0.176 6.443 3.073
11 1HG ARG 2 2HG ARG 2 -2.222 8.523 3.966
12 2HG ARG 2 1HG ARG 2 -0.493 8.760 3.881
13 1HD ARG 2 2HD ARG 2 -0.521 8.464 1.428
14 2HD ARG 2 1HD ARG 2 -2.251 8.155 1.448
15 HE ARG 2 HE ARG 2 -0.968 10.749 1.695
16 1HH1 ARG 2 1HH1 ARG 2 -3.778 8.855 2.453
17 2HH1 ARG 2 2HH1 ARG 2 -4.813 10.237 2.570
18 1HH2 ARG 2 1HH2 ARG 2 -2.264 12.506 1.845
19 2HH2 ARG 2 2HH2 ARG 2 -3.945 12.336 2.224
20 H LEU 3 H LEU 3 -1.803 4.300 1.154
21 HA LEU 3 HA LEU 3 -2.237 1.818 2.630
22 1HB LEU 3 2HB LEU 3 -2.879 2.184 0.221
23 2HB LEU 3 1HB LEU 3 -1.206 2.433 -0.198
24 HG LEU 3 HG LEU 3 -0.716 0.053 0.454
25 1HD1 LEU 3 1HD1 LEU 3 -2.620 -1.493 0.834
26 2HD1 LEU 3 2HD1 LEU 3 -3.740 -0.141 0.783
27 3HD1 LEU 3 3HD1 LEU 3 -2.561 -0.264 2.080
28 1HD2 LEU 3 1HD2 LEU 3 -2.940 0.397 -1.594
29 2HD2 LEU 3 2HD2 LEU 3 -1.840 -0.969 -1.502
30 3HD2 LEU 3 3HD2 LEU 3 -1.225 0.627 -1.896
31 H CYS 4 H CYS 4 0.394 1.656 0.540
32 HA CYS 4 HA CYS 4 2.354 0.481 1.921
33 1HB CYS 4 2HB CYS 4 2.942 2.822 0.116
34 2HB CYS 4 1HB CYS 4 3.937 1.452 0.421
35 H CYS 5 H CYS 5 2.196 3.980 1.720
36 HA CYS 5 HA CYS 5 4.315 4.441 3.614
37 1HB CYS 5 2HB CYS 5 3.560 6.012 1.788
38 2HB CYS 5 1HB CYS 5 2.166 6.397 2.762
39 H GLY 6 H GLY 6 0.792 4.611 3.893
40 1HA GLY 6 2HA GLY 6 0.638 5.639 6.533
41 2HA GLY 6 1HA GLY 6 -0.601 4.650 5.779
42 H PHE 7 H PHE 7 1.064 2.362 5.373
43 HA PHE 7 HA PHE 7 2.065 1.535 7.961
44 1HB PHE 7 2HB PHE 7 0.345 -0.308 8.251
45 2HB PHE 7 1HB PHE 7 -0.288 1.311 8.454
46 HD1 PHE 7 HD1 PHE 7 -1.802 2.289 6.770
47 HD2 PHE 7 HD2 PHE 7 -0.247 -1.636 6.299
48 HE1 PHE 7 HE1 PHE 7 -3.479 1.838 5.039
49 HE2 PHE 7 HE2 PHE 7 -1.929 -2.097 4.554
50 HZ PHE 7 HZ PHE 7 -3.548 -0.352 3.932
51 HA HYP 8 HA HYP 8 4.694 -0.500 5.393
52 1HB HYP 8 1HB HYP 8 6.128 -0.404 7.156
53 2HB HYP 8 2HB HYP 8 6.018 -2.146 7.060
54 1HD HYP 8 1HD1 HYP 8 3.922 0.702 8.642
55 2HD HYP 8 2HD1 HYP 8 2.751 -0.591 8.972
56 HOD HYP 8 HD2 HYP 8 5.948 -0.012 9.366
57 HG HYP 8 HG HYP 8 4.339 -2.261 8.713
58 H LYS 9 H LYS 9 2.074 -2.195 6.496
59 HA LYS 9 HA LYS 9 2.645 -4.898 5.831
60 1HB LYS 9 2HB LYS 9 0.557 -3.964 7.026
61 2HB LYS 9 1HB LYS 9 0.006 -3.410 5.462
62 1HG LYS 9 2HG LYS 9 0.456 -6.324 6.113
63 2HG LYS 9 1HG LYS 9 -1.092 -5.517 6.204
64 1HD LYS 9 2HD LYS 9 -0.903 -4.987 3.732
65 2HD LYS 9 1HD LYS 9 0.565 -5.950 3.683
66 1HE LYS 9 2HE LYS 9 -0.613 -7.940 4.458
67 2HE LYS 9 1HE LYS 9 -2.121 -7.037 4.522
68 1HZ LYS 9 1HZ LYS 9 -1.718 -8.359 2.462
69 2HZ LYS 9 2HZ LYS 9 -0.493 -7.251 2.069
70 3HZ LYS 9 3HZ LYS 9 -2.098 -6.721 2.218
71 H SER 10 H SER 10 1.448 -2.111 3.853
72 HA SER 10 HA SER 10 1.578 -3.791 1.447
73 1HB SER 10 2HB SER 10 0.943 -0.849 1.906
74 2HB SER 10 1HB SER 10 0.824 -1.661 0.331
75 HG SER 10 HG SER 10 -0.501 -2.221 2.764
76 H CYS 11 H CYS 11 3.582 -1.414 3.036
77 HA CYS 11 HA CYS 11 5.343 -0.572 1.051
78 1HB CYS 11 2HB CYS 11 5.238 0.215 3.350
79 2HB CYS 11 1HB CYS 11 5.900 -1.296 3.893
80 H ARG 12 H ARG 12 5.057 -3.747 2.209
81 HA ARG 12 HA ARG 12 7.757 -4.660 1.612
82 1HB ARG 12 2HB ARG 12 6.374 -5.636 3.406
83 2HB ARG 12 1HB ARG 12 5.175 -6.141 2.235
84 1HG ARG 12 2HG ARG 12 6.827 -7.685 1.190
85 2HG ARG 12 1HG ARG 12 8.052 -7.155 2.333
86 1HD ARG 12 2HD ARG 12 6.651 -8.003 4.209
87 2HD ARG 12 1HD ARG 12 5.403 -8.499 3.074
88 HE ARG 12 HE ARG 12 7.923 -9.870 3.593
89 1HH1 ARG 12 1HH1 ARG 12 5.391 -9.318 1.288
90 2HH1 ARG 12 2HH1 ARG 12 5.676 -10.807 0.453
91 1HH2 ARG 12 1HH2 ARG 12 8.297 -11.753 2.553
92 2HH2 ARG 12 2HH2 ARG 12 7.346 -12.209 1.178
93 H SER 13 H SER 13 5.040 -4.073 -0.321
94 HA SER 13 HA SER 13 5.654 -6.132 -2.335
95 1HB SER 13 2HB SER 13 3.667 -5.197 -3.536
96 2HB SER 13 1HB SER 13 3.274 -5.544 -1.845
97 HG SER 13 HG SER 13 2.882 -3.512 -1.649
98 H ARG 14 H ARG 14 6.330 -5.794 -4.361
99 HA ARG 14 HA ARG 14 8.334 -3.900 -4.897
100 1HB ARG 14 2HB ARG 14 8.069 -6.041 -6.123
101 2HB ARG 14 1HB ARG 14 6.581 -5.466 -6.840
102 1HG ARG 14 2HG ARG 14 8.435 -5.270 -8.445
103 2HG ARG 14 1HG ARG 14 7.829 -3.680 -8.043
104 1HD ARG 14 2HD ARG 14 9.729 -3.371 -6.431
105 2HD ARG 14 1HD ARG 14 10.323 -4.981 -6.848
106 HE ARG 14 HE ARG 14 9.983 -3.459 -9.239
107 1HH1 ARG 14 1HH1 ARG 14 11.961 -3.638 -6.399
108 2HH1 ARG 14 2HH1 ARG 14 13.346 -2.956 -7.186
109 1HH2 ARG 14 1HH2 ARG 14 11.714 -2.593 -10.251
110 2HH2 ARG 14 2HH2 ARG 14 13.205 -2.354 -9.402
111 H GLN 15 H GLN 15 4.914 -3.787 -5.432
112 HA GLN 15 HA GLN 15 4.764 -1.513 -7.158
113 1HB GLN 15 2HB GLN 15 2.885 -3.094 -6.790
114 2HB GLN 15 1HB GLN 15 2.764 -2.583 -5.117
115 1HG GLN 15 2HG GLN 15 2.177 -0.260 -5.886
116 2HG GLN 15 1HG GLN 15 2.296 -0.799 -7.557
117 1HE2 GLN 15 1HE2 GLN 15 0.594 -1.617 -4.495
118 2HE2 GLN 15 2HE2 GLN 15 -0.845 -2.113 -5.248
119 H CYS 16 H CYS 16 4.974 -1.892 -3.699
120 HA CYS 16 HA CYS 16 4.516 0.917 -3.114
121 1HB CYS 16 2HB CYS 16 5.437 -1.322 -1.355
122 2HB CYS 16 1HB CYS 16 5.160 0.303 -0.833
123 H LYS 17 H LYS 17 7.461 -1.031 -3.481
124 HA LYS 17 HA LYS 17 9.228 0.639 -2.098
125 1HB LYS 17 2HB LYS 17 9.652 -1.031 -4.577
126 2HB LYS 17 1HB LYS 17 10.964 -0.055 -3.958
127 1HG LYS 17 2HG LYS 17 11.121 -2.324 -3.073
128 2HG LYS 17 1HG LYS 17 10.821 -1.194 -1.775
129 1HD LYS 17 2HD LYS 17 8.408 -1.848 -1.780
130 2HD LYS 17 1HD LYS 17 8.753 -2.968 -3.093
131 1HE LYS 17 2HE LYS 17 8.722 -4.131 -0.912
132 2HE LYS 17 1HE LYS 17 10.335 -4.191 -1.599
133 1HZ LYS 17 1HZ LYS 17 9.617 -1.984 0.193
134 2HZ LYS 17 2HZ LYS 17 11.133 -2.694 -0.095
135 3HZ LYS 17 3HZ LYS 17 9.978 -3.506 0.852
136 HA HYP 18 HA HYP 18 9.850 3.519 -5.966
137 1HB HYP 18 1HB HYP 18 8.929 2.802 -7.889
138 2HB HYP 18 2HB HYP 18 7.630 3.902 -7.498
139 1HD HYP 18 1HD1 HYP 18 8.601 0.305 -6.362
140 2HD HYP 18 2HD1 HYP 18 7.183 0.505 -5.328
141 HOD HYP 18 HD2 HYP 18 7.699 0.457 -8.182
142 HG HYP 18 HG HYP 18 6.314 2.238 -6.537
143 H HIS 19 H HIS 19 7.424 3.298 -3.645
144 HA HIS 19 HA HIS 19 6.332 5.976 -3.862
145 1HB HIS 19 2HB HIS 19 6.330 4.022 -1.519
146 2HB HIS 19 1HB HIS 19 5.432 5.527 -1.556
147 HD1 HIS 19 HD1 HIS 19 3.129 4.561 -1.720
148 HD2 HIS 19 HD2 HIS 19 5.507 3.004 -4.641
149 HE1 HIS 19 HE1 HIS 19 1.643 3.292 -3.227
150 H ARG 20 H ARG 20 6.638 7.696 -2.479
151 HA ARG 20 HA ARG 20 9.392 8.308 -1.833
152 1HB ARG 20 2HB ARG 20 6.845 9.830 -1.118
153 2HB ARG 20 1HB ARG 20 8.460 10.498 -1.132
154 1HG ARG 20 2HG ARG 20 6.934 9.521 -3.587
155 2HG ARG 20 1HG ARG 20 7.173 11.187 -3.128
156 1HD ARG 20 2HD ARG 20 8.746 10.629 -4.910
157 2HD ARG 20 1HD ARG 20 9.643 10.900 -3.421
158 HE ARG 20 HE ARG 20 8.957 8.099 -3.850
159 1HH1 ARG 20 1HH1 ARG 20 11.202 10.644 -4.551
160 2HH1 ARG 20 2HH1 ARG 20 12.512 9.557 -4.860
161 1HH2 ARG 20 1HH2 ARG 20 10.593 6.704 -4.238
162 2HH2 ARG 20 2HH2 ARG 20 12.163 7.289 -4.681
163 H CYS 21 H CYS 21 7.660 6.250 -0.207
164 HA CYS 21 HA CYS 21 8.679 7.127 2.467
165 1HB CYS 21 2HB CYS 21 6.194 5.481 1.952
166 2HB CYS 21 1HB CYS 21 6.747 6.084 3.487
167 H CY3 22 H CY3 22 8.492 4.756 0.037
168 HA CY3 22 HA CY3 22 10.093 2.858 1.684
169 1HB CY3 22 1HB CY3 22 8.676 0.995 0.640
170 2HB CY3 22 2HB CY3 22 7.610 2.241 0.038
171 1HN1 CY3 22 1H CY3 22 10.414 4.810 -0.764
172 2HN1 CY3 22 2H CY3 22 11.313 3.872 -1.854
Start of MODEL 17
1 HN PCA 1 HN GLP 1 -6.380 7.021 3.698
2 HA PCA 1 HA GLP 1 -5.082 5.985 1.741
3 1HB PCA 1 1HB GLP 1 -4.345 7.760 0.499
4 2HB PCA 1 2HB GLP 1 -2.858 7.580 1.386
5 1HG PCA 1 1HG GLP 1 -4.280 9.901 1.436
6 2HG PCA 1 2HG GLP 1 -3.368 9.350 2.859
7 H ARG 2 H ARG 2 -5.074 4.687 3.734
8 HA ARG 2 HA ARG 2 -2.554 4.741 5.290
9 1HB ARG 2 2HB ARG 2 -4.782 4.576 6.458
10 2HB ARG 2 1HB ARG 2 -5.132 3.111 5.579
11 1HG ARG 2 2HG ARG 2 -4.433 2.650 7.908
12 2HG ARG 2 1HG ARG 2 -3.340 1.891 6.789
13 1HD ARG 2 2HD ARG 2 -2.095 2.988 8.618
14 2HD ARG 2 1HD ARG 2 -1.745 3.812 7.107
15 HE ARG 2 HE ARG 2 -3.994 5.034 8.434
16 1HH1 ARG 2 1HH1 ARG 2 -0.541 4.734 8.498
17 2HH1 ARG 2 2HH1 ARG 2 -0.307 6.273 9.256
18 1HH2 ARG 2 1HH2 ARG 2 -3.718 6.987 9.397
19 2HH2 ARG 2 2HH2 ARG 2 -2.130 7.567 9.774
20 H LEU 3 H LEU 3 -2.326 4.152 2.632
21 HA LEU 3 HA LEU 3 -2.029 1.216 2.361
22 1HB LEU 3 2HB LEU 3 -1.627 1.584 0.029
23 2HB LEU 3 1HB LEU 3 -2.958 2.606 0.486
24 HG LEU 3 HG LEU 3 -0.093 3.551 -0.007
25 1HD1 LEU 3 1HD1 LEU 3 -2.649 3.915 -1.583
26 2HD1 LEU 3 2HD1 LEU 3 -1.291 2.890 -2.018
27 3HD1 LEU 3 3HD1 LEU 3 -1.093 4.634 -1.979
28 1HD2 LEU 3 1HD2 LEU 3 -0.932 5.834 0.191
29 2HD2 LEU 3 2HD2 LEU 3 -1.120 4.994 1.710
30 3HD2 LEU 3 3HD2 LEU 3 -2.518 5.243 0.666
31 H CYS 4 H CYS 4 0.278 1.620 0.526
32 HA CYS 4 HA CYS 4 2.477 0.815 1.811
33 1HB CYS 4 2HB CYS 4 2.686 3.070 -0.211
34 2HB CYS 4 1HB CYS 4 3.852 1.876 0.184
35 H CYS 5 H CYS 5 1.827 4.264 1.426
36 HA CYS 5 HA CYS 5 3.932 4.954 3.388
37 1HB CYS 5 2HB CYS 5 3.472 6.276 1.245
38 2HB CYS 5 1HB CYS 5 1.985 6.822 1.978
39 H GLY 6 H GLY 6 1.966 3.405 4.467
40 1HA GLY 6 2HA GLY 6 0.876 5.142 6.579
41 2HA GLY 6 1HA GLY 6 -0.297 4.225 5.633
42 H PHE 7 H PHE 7 1.478 1.921 5.278
43 HA PHE 7 HA PHE 7 2.111 0.990 7.963
44 1HB PHE 7 2HB PHE 7 0.455 -0.886 7.976
45 2HB PHE 7 1HB PHE 7 -0.292 0.686 8.038
46 HD1 PHE 7 HD1 PHE 7 0.605 0.277 4.606
47 HD2 PHE 7 HD2 PHE 7 -2.154 -1.136 7.534
48 HE1 PHE 7 HE1 PHE 7 -0.905 -0.398 2.861
49 HE2 PHE 7 HE2 PHE 7 -3.683 -1.806 5.741
50 HZ PHE 7 HZ PHE 7 -3.054 -1.431 3.378
51 HA HYP 8 HA HYP 8 5.072 -1.543 6.043
52 1HB HYP 8 1HB HYP 8 5.981 -1.950 8.061
53 2HB HYP 8 2HB HYP 8 5.327 -3.556 7.848
54 1HD HYP 8 1HD1 HYP 8 3.933 -0.128 8.978
55 2HD HYP 8 2HD1 HYP 8 2.385 -0.993 9.057
56 HOD HYP 8 HD2 HYP 8 4.143 -1.745 10.894
57 HG HYP 8 HG HYP 8 3.386 -3.078 9.080
58 H LYS 9 H LYS 9 1.895 -2.547 6.418
59 HA LYS 9 HA LYS 9 2.028 -5.244 5.479
60 1HB LYS 9 2HB LYS 9 -0.241 -3.213 5.286
61 2HB LYS 9 1HB LYS 9 -0.416 -4.941 5.026
62 1HG LYS 9 2HG LYS 9 0.434 -5.345 7.358
63 2HG LYS 9 1HG LYS 9 0.504 -3.609 7.613
64 1HD LYS 9 2HD LYS 9 -1.960 -3.457 7.163
65 2HD LYS 9 1HD LYS 9 -2.013 -5.196 6.960
66 1HE LYS 9 2HE LYS 9 -1.151 -3.759 9.506
67 2HE LYS 9 1HE LYS 9 -2.697 -4.555 9.256
68 1HZ LYS 9 1HZ LYS 9 -1.409 -6.097 10.370
69 2HZ LYS 9 2HZ LYS 9 -0.022 -5.771 9.446
70 3HZ LYS 9 3HZ LYS 9 -1.328 -6.605 8.751
71 H SER 10 H SER 10 1.517 -2.124 3.752
72 HA SER 10 HA SER 10 1.645 -3.634 1.187
73 1HB SER 10 2HB SER 10 1.000 -0.722 1.810
74 2HB SER 10 1HB SER 10 0.982 -1.426 0.181
75 HG SER 10 HG SER 10 -0.431 -2.406 2.438
76 H CYS 11 H CYS 11 3.278 -1.101 2.953
77 HA CYS 11 HA CYS 11 5.233 -0.166 1.285
78 1HB CYS 11 2HB CYS 11 4.786 0.505 3.598
79 2HB CYS 11 1HB CYS 11 5.521 -0.962 4.152
80 H ARG 12 H ARG 12 5.153 -3.369 2.542
81 HA ARG 12 HA ARG 12 7.962 -3.978 1.848
82 1HB ARG 12 2HB ARG 12 6.895 -4.769 3.969
83 2HB ARG 12 1HB ARG 12 5.720 -5.672 3.041
84 1HG ARG 12 2HG ARG 12 7.530 -7.146 2.152
85 2HG ARG 12 1HG ARG 12 8.728 -6.182 2.997
86 1HD ARG 12 2HD ARG 12 7.628 -6.830 5.172
87 2HD ARG 12 1HD ARG 12 6.441 -7.761 4.271
88 HE ARG 12 HE ARG 12 8.035 -9.443 3.953
89 1HH1 ARG 12 1HH1 ARG 12 9.569 -6.506 4.972
90 2HH1 ARG 12 2HH1 ARG 12 11.115 -7.255 5.181
91 1HH2 ARG 12 1HH2 ARG 12 9.983 -10.408 4.211
92 2HH2 ARG 12 2HH2 ARG 12 11.355 -9.495 4.744
93 H SER 13 H SER 13 5.761 -3.318 -0.115
94 HA SER 13 HA SER 13 5.884 -5.770 -1.835
95 1HB SER 13 2HB SER 13 3.549 -5.106 -1.229
96 2HB SER 13 1HB SER 13 3.834 -3.501 -1.921
97 HG SER 13 HG SER 13 4.471 -5.757 -3.445
98 H ARG 14 H ARG 14 6.199 -5.518 -4.039
99 HA ARG 14 HA ARG 14 8.233 -3.635 -4.771
100 1HB ARG 14 2HB ARG 14 7.981 -5.902 -5.828
101 2HB ARG 14 1HB ARG 14 6.463 -5.396 -6.540
102 1HG ARG 14 2HG ARG 14 8.263 -5.255 -8.210
103 2HG ARG 14 1HG ARG 14 7.654 -3.652 -7.873
104 1HD ARG 14 2HD ARG 14 9.615 -3.273 -6.305
105 2HD ARG 14 1HD ARG 14 10.198 -4.881 -6.705
106 HE ARG 14 HE ARG 14 10.927 -4.071 -8.782
107 1HH1 ARG 14 1HH1 ARG 14 8.808 -1.789 -7.258
108 2HH1 ARG 14 2HH1 ARG 14 9.148 -0.539 -8.407
109 1HH2 ARG 14 1HH2 ARG 14 11.362 -2.506 -10.246
110 2HH2 ARG 14 2HH2 ARG 14 10.610 -0.950 -10.124
111 H GLN 15 H GLN 15 4.795 -3.703 -4.956
112 HA GLN 15 HA GLN 15 4.344 -1.631 -6.884
113 1HB GLN 15 2HB GLN 15 2.581 -3.213 -6.070
114 2HB GLN 15 1HB GLN 15 2.656 -2.480 -4.480
115 1HG GLN 15 2HG GLN 15 1.931 -0.285 -5.462
116 2HG GLN 15 1HG GLN 15 1.830 -1.039 -7.048
117 1HE2 GLN 15 1HE2 GLN 15 0.552 -3.422 -6.610
118 2HE2 GLN 15 2HE2 GLN 15 -0.969 -3.171 -5.901
119 H CYS 16 H CYS 16 4.916 -1.721 -3.458
120 HA CYS 16 HA CYS 16 4.641 1.152 -3.062
121 1HB CYS 16 2HB CYS 16 5.604 -0.975 -1.180
122 2HB CYS 16 1HB CYS 16 5.227 0.661 -0.781
123 H LYS 17 H LYS 17 7.177 -0.970 -3.906
124 HA LYS 17 HA LYS 17 9.454 0.119 -2.716
125 1HB LYS 17 2HB LYS 17 9.379 -1.931 -4.035
126 2HB LYS 17 1HB LYS 17 9.092 -1.059 -5.505
127 1HG LYS 17 2HG LYS 17 11.634 -0.897 -3.865
128 2HG LYS 17 1HG LYS 17 11.418 -1.896 -5.282
129 1HD LYS 17 2HD LYS 17 11.021 0.209 -6.645
130 2HD LYS 17 1HD LYS 17 11.420 1.156 -5.221
131 1HE LYS 17 2HE LYS 17 13.631 0.137 -5.056
132 2HE LYS 17 1HE LYS 17 13.298 -0.842 -6.481
133 1HZ LYS 17 1HZ LYS 17 13.029 1.152 -7.770
134 2HZ LYS 17 2HZ LYS 17 14.547 1.146 -7.009
135 3HZ LYS 17 3HZ LYS 17 13.293 2.117 -6.398
136 HA HYP 18 HA HYP 18 9.849 3.451 -6.137
137 1HB HYP 18 1HB HYP 18 9.039 2.660 -8.109
138 2HB HYP 18 2HB HYP 18 7.884 3.950 -7.878
139 1HD HYP 18 1HD1 HYP 18 8.155 0.255 -6.661
140 2HD HYP 18 2HD1 HYP 18 6.829 0.766 -5.600
141 HOD HYP 18 HD2 HYP 18 6.078 0.906 -8.428
142 HG HYP 18 HG HYP 18 6.262 2.519 -6.963
143 H HIS 19 H HIS 19 8.004 3.353 -3.592
144 HA HIS 19 HA HIS 19 6.663 5.989 -3.907
145 1HB HIS 19 2HB HIS 19 6.631 3.988 -1.604
146 2HB HIS 19 1HB HIS 19 5.772 5.515 -1.604
147 HD1 HIS 19 HD1 HIS 19 3.464 4.490 -1.701
148 HD2 HIS 19 HD2 HIS 19 5.740 3.176 -4.818
149 HE1 HIS 19 HE1 HIS 19 1.931 3.324 -3.241
150 H ARG 20 H ARG 20 7.218 7.777 -2.723
151 HA ARG 20 HA ARG 20 10.001 7.999 -1.899
152 1HB ARG 20 2HB ARG 20 7.687 9.955 -1.517
153 2HB ARG 20 1HB ARG 20 9.381 10.358 -1.382
154 1HG ARG 20 2HG ARG 20 7.991 9.467 -3.943
155 2HG ARG 20 1HG ARG 20 8.417 11.109 -3.537
156 1HD ARG 20 2HD ARG 20 10.098 10.238 -5.094
157 2HD ARG 20 1HD ARG 20 10.847 10.463 -3.526
158 HE ARG 20 HE ARG 20 11.162 8.152 -3.367
159 1HH1 ARG 20 1HH1 ARG 20 8.884 8.893 -5.872
160 2HH1 ARG 20 2HH1 ARG 20 8.833 7.266 -6.459
161 1HH2 ARG 20 1HH2 ARG 20 11.108 6.094 -4.081
162 2HH2 ARG 20 2HH2 ARG 20 10.115 5.652 -5.430
163 H CYS 21 H CYS 21 7.635 6.508 -0.378
164 HA CYS 21 HA CYS 21 8.514 7.315 2.363
165 1HB CYS 21 2HB CYS 21 6.001 5.809 1.606
166 2HB CYS 21 1HB CYS 21 6.387 6.488 3.158
167 H CY3 22 H CY3 22 8.239 4.857 0.003
168 HA CY3 22 HA CY3 22 9.678 2.925 1.715
169 1HB CY3 22 1HB CY3 22 8.038 1.139 0.933
170 2HB CY3 22 2HB CY3 22 7.056 2.410 0.256
171 1HN1 CY3 22 1H CY3 22 10.736 4.513 -0.259
172 2HN1 CY3 22 2H CY3 22 11.113 3.588 -1.624
Start of MODEL 18
1 HN PCA 1 HN GLP 1 -4.259 6.993 -2.610
2 HA PCA 1 HA GLP 1 -4.256 4.487 -2.025
3 1HB PCA 1 1HB GLP 1 -3.694 3.376 -3.933
4 2HB PCA 1 2HB GLP 1 -2.059 3.442 -3.333
5 1HG PCA 1 1HG GLP 1 -2.767 4.559 -5.724
6 2HG PCA 1 2HG GLP 1 -1.483 5.260 -4.715
7 H ARG 2 H ARG 2 -3.665 4.843 0.011
8 HA ARG 2 HA ARG 2 -0.782 5.377 0.627
9 1HB ARG 2 2HB ARG 2 -2.324 7.308 1.094
10 2HB ARG 2 1HB ARG 2 -3.262 6.290 2.170
11 1HG ARG 2 2HG ARG 2 -1.206 5.957 3.597
12 2HG ARG 2 1HG ARG 2 -0.316 7.008 2.518
13 1HD ARG 2 2HD ARG 2 -2.752 7.831 4.173
14 2HD ARG 2 1HD ARG 2 -1.085 8.237 4.522
15 HE ARG 2 HE ARG 2 -1.036 9.733 2.666
16 1HH1 ARG 2 1HH1 ARG 2 -4.113 8.145 3.011
17 2HH1 ARG 2 2HH1 ARG 2 -4.919 9.273 1.977
18 1HH2 ARG 2 1HH2 ARG 2 -2.046 11.145 1.360
19 2HH2 ARG 2 2HH2 ARG 2 -3.738 10.988 1.025
20 H LEU 3 H LEU 3 -1.095 2.952 0.273
21 HA LEU 3 HA LEU 3 -2.094 1.524 2.684
22 1HB LEU 3 2HB LEU 3 -0.813 0.326 0.162
23 2HB LEU 3 1HB LEU 3 -1.649 -0.551 1.413
24 HG LEU 3 HG LEU 3 -3.068 -0.478 -0.472
25 1HD1 LEU 3 1HD1 LEU 3 -4.244 -0.245 1.630
26 2HD1 LEU 3 2HD1 LEU 3 -5.081 0.662 0.380
27 3HD1 LEU 3 3HD1 LEU 3 -4.100 1.506 1.567
28 1HD2 LEU 3 1HD2 LEU 3 -2.116 1.372 -1.729
29 2HD2 LEU 3 2HD2 LEU 3 -2.779 2.543 -0.607
30 3HD2 LEU 3 3HD2 LEU 3 -3.852 1.573 -1.585
31 H CYS 4 H CYS 4 0.588 1.713 0.601
32 HA CYS 4 HA CYS 4 2.669 0.464 1.924
33 1HB CYS 4 2HB CYS 4 3.028 2.930 0.212
34 2HB CYS 4 1HB CYS 4 4.069 1.580 0.407
35 H CYS 5 H CYS 5 2.208 3.935 1.713
36 HA CYS 5 HA CYS 5 4.117 4.522 3.822
37 1HB CYS 5 2HB CYS 5 3.488 5.995 1.797
38 2HB CYS 5 1HB CYS 5 2.045 6.420 2.679
39 H GLY 6 H GLY 6 0.651 4.236 3.560
40 1HA GLY 6 2HA GLY 6 -0.108 5.400 6.053
41 2HA GLY 6 1HA GLY 6 -1.052 4.209 5.162
42 H PHE 7 H PHE 7 0.893 2.170 5.155
43 HA PHE 7 HA PHE 7 1.640 1.548 7.881
44 1HB PHE 7 2HB PHE 7 0.110 -0.460 8.071
45 2HB PHE 7 1HB PHE 7 -0.735 1.070 8.070
46 HD1 PHE 7 HD1 PHE 7 -2.340 1.580 6.357
47 HD2 PHE 7 HD2 PHE 7 0.196 -1.803 5.928
48 HE1 PHE 7 HE1 PHE 7 -3.683 0.815 4.453
49 HE2 PHE 7 HE2 PHE 7 -1.148 -2.577 4.027
50 HZ PHE 7 HZ PHE 7 -3.089 -1.267 3.283
51 HA HYP 8 HA HYP 8 4.787 -0.452 5.914
52 1HB HYP 8 1HB HYP 8 5.842 -0.347 7.919
53 2HB HYP 8 2HB HYP 8 5.782 -2.090 7.801
54 1HD HYP 8 1HD1 HYP 8 3.330 0.701 8.959
55 2HD HYP 8 2HD1 HYP 8 2.172 -0.642 9.041
56 HOD HYP 8 HD2 HYP 8 4.181 -0.699 10.862
57 HG HYP 8 HG HYP 8 3.836 -2.246 9.116
58 H LYS 9 H LYS 9 2.040 -2.266 6.510
59 HA LYS 9 HA LYS 9 3.003 -4.882 5.785
60 1HB LYS 9 2HB LYS 9 0.164 -3.766 5.518
61 2HB LYS 9 1HB LYS 9 0.613 -5.432 5.332
62 1HG LYS 9 2HG LYS 9 -0.322 -5.111 7.552
63 2HG LYS 9 1HG LYS 9 1.361 -5.564 7.670
64 1HD LYS 9 2HD LYS 9 1.988 -3.215 8.169
65 2HD LYS 9 1HD LYS 9 0.322 -2.703 7.945
66 1HE LYS 9 2HE LYS 9 0.883 -2.980 10.340
67 2HE LYS 9 1HE LYS 9 -0.316 -4.177 9.874
68 1HZ LYS 9 1HZ LYS 9 1.620 -4.992 11.213
69 2HZ LYS 9 2HZ LYS 9 2.584 -4.740 9.837
70 3HZ LYS 9 3HZ LYS 9 1.297 -5.847 9.782
71 H SER 10 H SER 10 1.792 -2.091 3.825
72 HA SER 10 HA SER 10 2.014 -3.803 1.414
73 1HB SER 10 2HB SER 10 1.131 -0.915 1.815
74 2HB SER 10 1HB SER 10 1.082 -1.774 0.263
75 HG SER 10 HG SER 10 -0.624 -1.895 2.279
76 H CYS 11 H CYS 11 3.669 -1.320 3.127
77 HA CYS 11 HA CYS 11 5.376 -0.044 1.469
78 1HB CYS 11 2HB CYS 11 5.212 0.198 3.857
79 2HB CYS 11 1HB CYS 11 6.002 -1.328 4.103
80 H ARG 12 H ARG 12 5.855 -3.414 2.344
81 HA ARG 12 HA ARG 12 8.499 -3.587 1.128
82 1HB ARG 12 2HB ARG 12 7.879 -4.931 3.090
83 2HB ARG 12 1HB ARG 12 6.594 -5.702 2.192
84 1HG ARG 12 2HG ARG 12 8.543 -7.193 2.379
85 2HG ARG 12 1HG ARG 12 8.243 -6.799 0.704
86 1HD ARG 12 2HD ARG 12 10.090 -5.094 0.786
87 2HD ARG 12 1HD ARG 12 10.346 -5.467 2.485
88 HE ARG 12 HE ARG 12 11.461 -7.426 1.851
89 1HH1 ARG 12 1HH1 ARG 12 9.649 -6.171 -0.815
90 2HH1 ARG 12 2HH1 ARG 12 10.316 -7.293 -1.951
91 1HH2 ARG 12 1HH2 ARG 12 12.325 -8.856 0.436
92 2HH2 ARG 12 2HH2 ARG 12 11.856 -8.836 -1.232
93 H SER 13 H SER 13 5.293 -4.015 -0.036
94 HA SER 13 HA SER 13 5.597 -5.849 -2.122
95 1HB SER 13 2HB SER 13 3.780 -3.392 -1.979
96 2HB SER 13 1HB SER 13 3.561 -4.782 -3.045
97 HG SER 13 HG SER 13 2.987 -5.975 -1.422
98 H ARG 14 H ARG 14 5.681 -5.536 -4.371
99 HA ARG 14 HA ARG 14 7.883 -3.896 -5.243
100 1HB ARG 14 2HB ARG 14 7.272 -6.096 -6.264
101 2HB ARG 14 1HB ARG 14 5.779 -5.402 -6.868
102 1HG ARG 14 2HG ARG 14 7.065 -3.789 -8.257
103 2HG ARG 14 1HG ARG 14 8.572 -4.417 -7.619
104 1HD ARG 14 2HD ARG 14 6.522 -6.010 -9.242
105 2HD ARG 14 1HD ARG 14 8.057 -5.413 -9.857
106 HE ARG 14 HE ARG 14 7.669 -7.769 -8.216
107 1HH1 ARG 14 1HH1 ARG 14 9.881 -5.211 -8.982
108 2HH1 ARG 14 2HH1 ARG 14 11.274 -6.129 -8.521
109 1HH2 ARG 14 1HH2 ARG 14 9.417 -8.943 -7.628
110 2HH2 ARG 14 2HH2 ARG 14 11.010 -8.269 -7.744
111 H GLN 15 H GLN 15 4.415 -3.631 -5.285
112 HA GLN 15 HA GLN 15 4.158 -1.383 -7.056
113 1HB GLN 15 2HB GLN 15 2.263 -2.885 -6.419
114 2HB GLN 15 1HB GLN 15 2.369 -2.317 -4.765
115 1HG GLN 15 2HG GLN 15 1.812 0.005 -5.529
116 2HG GLN 15 1HG GLN 15 1.704 -0.575 -7.187
117 1HE2 GLN 15 1HE2 GLN 15 0.337 -1.214 -3.926
118 2HE2 GLN 15 2HE2 GLN 15 -1.202 -1.656 -4.487
119 H CYS 16 H CYS 16 4.631 -1.790 -3.631
120 HA CYS 16 HA CYS 16 4.552 1.047 -2.990
121 1HB CYS 16 2HB CYS 16 5.324 -1.325 -1.340
122 2HB CYS 16 1HB CYS 16 5.153 0.287 -0.754
123 H LYS 17 H LYS 17 6.965 -1.183 -3.873
124 HA LYS 17 HA LYS 17 9.256 -0.263 -2.592
125 1HB LYS 17 2HB LYS 17 9.029 -2.288 -4.116
126 2HB LYS 17 1HB LYS 17 9.063 -1.217 -5.476
127 1HG LYS 17 2HG LYS 17 11.279 -2.164 -5.132
128 2HG LYS 17 1HG LYS 17 11.310 -0.430 -4.939
129 1HD LYS 17 2HD LYS 17 12.684 -1.492 -3.211
130 2HD LYS 17 1HD LYS 17 11.332 -0.703 -2.448
131 1HE LYS 17 2HE LYS 17 11.493 -3.698 -3.036
132 2HE LYS 17 1HE LYS 17 11.809 -2.967 -1.474
133 1HZ LYS 17 1HZ LYS 17 9.312 -3.576 -2.738
134 2HZ LYS 17 2HZ LYS 17 9.364 -2.014 -2.073
135 3HZ LYS 17 3HZ LYS 17 9.686 -3.362 -1.097
136 HA HYP 18 HA HYP 18 10.035 3.171 -5.824
137 1HB HYP 18 1HB HYP 18 9.179 2.508 -7.834
138 2HB HYP 18 2HB HYP 18 8.205 3.936 -7.572
139 1HD HYP 18 1HD1 HYP 18 7.893 0.171 -6.446
140 2HD HYP 18 2HD1 HYP 18 6.697 0.907 -5.364
141 HOD HYP 18 HD2 HYP 18 6.201 0.837 -8.096
142 HG HYP 18 HG HYP 18 6.389 2.714 -6.720
143 H HIS 19 H HIS 19 7.655 3.047 -3.534
144 HA HIS 19 HA HIS 19 6.679 5.784 -3.716
145 1HB HIS 19 2HB HIS 19 6.589 3.771 -1.428
146 2HB HIS 19 1HB HIS 19 5.814 5.345 -1.377
147 HD1 HIS 19 HD1 HIS 19 3.453 4.427 -1.451
148 HD2 HIS 19 HD2 HIS 19 5.611 3.113 -4.653
149 HE1 HIS 19 HE1 HIS 19 1.838 3.390 -3.001
150 H ARG 20 H ARG 20 7.201 7.527 -2.455
151 HA ARG 20 HA ARG 20 9.992 7.835 -1.807
152 1HB ARG 20 2HB ARG 20 7.588 9.615 -1.221
153 2HB ARG 20 1HB ARG 20 9.242 10.093 -0.918
154 1HG ARG 20 2HG ARG 20 8.495 11.050 -3.038
155 2HG ARG 20 1HG ARG 20 9.769 9.892 -3.334
156 1HD ARG 20 2HD ARG 20 8.137 8.221 -4.121
157 2HD ARG 20 1HD ARG 20 6.793 9.288 -3.728
158 HE ARG 20 HE ARG 20 8.616 9.474 -6.015
159 1HH1 ARG 20 1HH1 ARG 20 6.370 11.161 -3.980
160 2HH1 ARG 20 2HH1 ARG 20 6.026 12.366 -5.174
161 1HH2 ARG 20 1HH2 ARG 20 8.195 10.988 -7.531
162 2HH2 ARG 20 2HH2 ARG 20 7.075 12.270 -7.213
163 H CYS 21 H CYS 21 7.346 6.646 -0.064
164 HA CYS 21 HA CYS 21 8.551 7.163 2.597
165 1HB CYS 21 2HB CYS 21 6.050 5.593 1.928
166 2HB CYS 21 1HB CYS 21 6.523 6.166 3.498
167 H CY3 22 H CY3 22 8.353 4.774 0.185
168 HA CY3 22 HA CY3 22 9.911 2.867 1.801
169 1HB CY3 22 1HB CY3 22 8.310 1.033 1.034
170 2HB CY3 22 2HB CY3 22 7.245 2.283 0.454
171 1HN1 CY3 22 1H CY3 22 11.002 4.410 -0.007
172 2HN1 CY3 22 2H CY3 22 11.284 3.621 -1.475
Start of MODEL 19
1 HN PCA 1 HN GLP 1 -7.013 7.058 2.370
2 HA PCA 1 HA GLP 1 -5.931 4.988 1.250
3 1HB PCA 1 1HB GLP 1 -5.330 5.565 -0.866
4 2HB PCA 1 2HB GLP 1 -3.805 6.066 -0.186
5 1HG PCA 1 1HG GLP 1 -5.465 7.809 -1.495
6 2HG PCA 1 2HG GLP 1 -4.398 8.333 -0.173
7 H ARG 2 H ARG 2 -4.862 4.087 2.848
8 HA ARG 2 HA ARG 2 -2.435 5.395 3.992
9 1HB ARG 2 2HB ARG 2 -4.684 4.090 5.608
10 2HB ARG 2 1HB ARG 2 -3.194 4.724 6.283
11 1HG ARG 2 2HG ARG 2 -3.790 7.003 5.437
12 2HG ARG 2 1HG ARG 2 -5.298 6.370 4.805
13 1HD ARG 2 2HD ARG 2 -5.996 5.688 7.090
14 2HD ARG 2 1HD ARG 2 -4.505 6.343 7.751
15 HE ARG 2 HE ARG 2 -6.832 7.860 6.896
16 1HH1 ARG 2 1HH1 ARG 2 -3.392 7.950 7.314
17 2HH1 ARG 2 2HH1 ARG 2 -3.351 9.672 7.492
18 1HH2 ARG 2 1HH2 ARG 2 -6.800 10.031 7.115
19 2HH2 ARG 2 2HH2 ARG 2 -5.307 10.869 7.374
20 H LEU 3 H LEU 3 -2.338 3.567 2.068
21 HA LEU 3 HA LEU 3 -1.839 0.901 3.251
22 1HB LEU 3 2HB LEU 3 -1.514 0.268 0.750
23 2HB LEU 3 1HB LEU 3 -3.109 0.662 1.292
24 HG LEU 3 HG LEU 3 -2.483 1.510 -1.015
25 1HD1 LEU 3 1HD1 LEU 3 -3.489 3.663 0.914
26 2HD1 LEU 3 2HD1 LEU 3 -4.441 2.447 0.103
27 3HD1 LEU 3 3HD1 LEU 3 -3.615 3.684 -0.821
28 1HD2 LEU 3 1HD2 LEU 3 -0.224 2.370 -0.660
29 2HD2 LEU 3 2HD2 LEU 3 -0.827 3.568 0.480
30 3HD2 LEU 3 3HD2 LEU 3 -1.268 3.649 -1.216
31 H CYS 4 H CYS 4 0.120 1.200 0.605
32 HA CYS 4 HA CYS 4 2.579 0.647 1.515
33 1HB CYS 4 2HB CYS 4 2.337 2.936 -0.432
34 2HB CYS 4 1HB CYS 4 3.584 1.798 -0.247
35 H CYS 5 H CYS 5 1.343 3.948 1.471
36 HA CYS 5 HA CYS 5 3.709 4.955 2.876
37 1HB CYS 5 2HB CYS 5 2.418 6.233 1.103
38 2HB CYS 5 1HB CYS 5 1.139 6.440 2.274
39 H GLY 6 H GLY 6 0.364 4.267 3.685
40 1HA GLY 6 2HA GLY 6 0.322 5.499 6.265
41 2HA GLY 6 1HA GLY 6 -0.782 4.256 5.715
42 H PHE 7 H PHE 7 1.257 2.251 5.270
43 HA PHE 7 HA PHE 7 2.648 1.841 7.782
44 1HB PHE 7 2HB PHE 7 1.327 -0.207 8.440
45 2HB PHE 7 1HB PHE 7 0.400 1.262 8.514
46 HD1 PHE 7 HD1 PHE 7 1.098 -1.581 6.133
47 HD2 PHE 7 HD2 PHE 7 -1.699 1.326 7.502
48 HE1 PHE 7 HE1 PHE 7 -0.626 -2.579 4.727
49 HE2 PHE 7 HE2 PHE 7 -3.423 0.323 6.079
50 HZ PHE 7 HZ PHE 7 -2.893 -1.630 4.685
51 HA HYP 8 HA HYP 8 5.405 -0.298 5.374
52 1HB HYP 8 1HB HYP 8 6.804 -0.252 7.144
53 2HB HYP 8 2HB HYP 8 6.625 -1.989 7.083
54 1HD HYP 8 1HD1 HYP 8 4.524 0.939 8.590
55 2HD HYP 8 2HD1 HYP 8 3.371 -0.369 8.907
56 HOD HYP 8 HD2 HYP 8 6.646 0.211 9.271
57 HG HYP 8 HG HYP 8 4.968 -2.015 8.740
58 H LYS 9 H LYS 9 2.916 -2.284 6.742
59 HA LYS 9 HA LYS 9 3.722 -4.788 5.629
60 1HB LYS 9 2HB LYS 9 0.948 -3.696 6.291
61 2HB LYS 9 1HB LYS 9 1.184 -5.300 5.652
62 1HG LYS 9 2HG LYS 9 1.033 -5.419 8.089
63 2HG LYS 9 1HG LYS 9 2.615 -5.910 7.557
64 1HD LYS 9 2HD LYS 9 2.801 -4.561 9.573
65 2HD LYS 9 1HD LYS 9 3.562 -3.720 8.247
66 1HE LYS 9 2HE LYS 9 2.172 -2.187 9.613
67 2HE LYS 9 1HE LYS 9 1.510 -2.313 7.996
68 1HZ LYS 9 1HZ LYS 9 0.572 -3.845 10.346
69 2HZ LYS 9 2HZ LYS 9 -0.097 -3.895 8.785
70 3HZ LYS 9 3HZ LYS 9 -0.185 -2.467 9.702
71 H SER 10 H SER 10 2.047 -1.975 4.173
72 HA SER 10 HA SER 10 1.495 -3.447 1.725
73 1HB SER 10 2HB SER 10 1.411 -0.533 2.546
74 2HB SER 10 1HB SER 10 0.898 -1.072 0.925
75 HG SER 10 HG SER 10 -0.553 -2.468 1.985
76 H CYS 11 H CYS 11 4.074 -1.422 3.028
77 HA CYS 11 HA CYS 11 5.490 -0.863 0.633
78 1HB CYS 11 2HB CYS 11 6.616 -1.302 3.396
79 2HB CYS 11 1HB CYS 11 7.535 -0.706 2.055
80 H ARG 12 H ARG 12 4.951 -3.895 1.942
81 HA ARG 12 HA ARG 12 7.504 -5.111 1.226
82 1HB ARG 12 2HB ARG 12 6.046 -5.988 3.060
83 2HB ARG 12 1HB ARG 12 4.784 -6.326 1.902
84 1HG ARG 12 2HG ARG 12 6.026 -8.382 2.501
85 2HG ARG 12 1HG ARG 12 6.188 -8.040 0.799
86 1HD ARG 12 2HD ARG 12 8.384 -8.688 1.800
87 2HD ARG 12 1HD ARG 12 8.453 -7.039 1.219
88 HE ARG 12 HE ARG 12 8.629 -6.284 3.439
89 1HH1 ARG 12 1HH1 ARG 12 7.679 -9.619 3.349
90 2HH1 ARG 12 2HH1 ARG 12 7.898 -9.840 5.052
91 1HH2 ARG 12 1HH2 ARG 12 8.908 -6.543 5.589
92 2HH2 ARG 12 2HH2 ARG 12 8.602 -8.074 6.342
93 H SER 13 H SER 13 4.858 -4.021 -0.456
94 HA SER 13 HA SER 13 4.855 -5.969 -2.639
95 1HB SER 13 2HB SER 13 2.739 -4.789 -2.023
96 2HB SER 13 1HB SER 13 3.494 -3.234 -2.407
97 HG SER 13 HG SER 13 3.521 -5.364 -4.248
98 H ARG 14 H ARG 14 5.699 -5.669 -4.635
99 HA ARG 14 HA ARG 14 8.088 -4.103 -4.917
100 1HB ARG 14 2HB ARG 14 7.610 -6.253 -6.111
101 2HB ARG 14 1HB ARG 14 6.355 -5.457 -7.039
102 1HG ARG 14 2HG ARG 14 8.061 -3.913 -8.026
103 2HG ARG 14 1HG ARG 14 9.317 -4.712 -7.097
104 1HD ARG 14 2HD ARG 14 7.542 -6.047 -9.192
105 2HD ARG 14 1HD ARG 14 9.235 -5.609 -9.413
106 HE ARG 14 HE ARG 14 9.193 -7.220 -7.132
107 1HH1 ARG 14 1HH1 ARG 14 8.260 -7.502 -10.460
108 2HH1 ARG 14 2HH1 ARG 14 8.552 -9.208 -10.513
109 1HH2 ARG 14 1HH2 ARG 14 9.568 -9.374 -7.179
110 2HH2 ARG 14 2HH2 ARG 14 9.304 -10.286 -8.628
111 H GLN 15 H GLN 15 4.762 -3.591 -5.574
112 HA GLN 15 HA GLN 15 4.983 -1.305 -7.336
113 1HB GLN 15 2HB GLN 15 3.006 -2.833 -7.238
114 2HB GLN 15 1HB GLN 15 2.688 -2.331 -5.597
115 1HG GLN 15 2HG GLN 15 2.580 -0.495 -8.032
116 2HG GLN 15 1HG GLN 15 1.182 -1.212 -7.257
117 1HE2 GLN 15 1HE2 GLN 15 1.823 -0.773 -4.509
118 2HE2 GLN 15 2HE2 GLN 15 1.863 0.901 -4.230
119 H CYS 16 H CYS 16 4.671 -1.823 -3.885
120 HA CYS 16 HA CYS 16 4.395 0.999 -3.237
121 1HB CYS 16 2HB CYS 16 4.992 -1.327 -1.447
122 2HB CYS 16 1HB CYS 16 4.701 0.278 -0.926
123 H LYS 17 H LYS 17 7.049 -1.184 -3.566
124 HA LYS 17 HA LYS 17 9.022 -0.098 -1.928
125 1HB LYS 17 2HB LYS 17 9.217 -2.162 -3.251
126 2HB LYS 17 1HB LYS 17 9.256 -1.284 -4.745
127 1HG LYS 17 2HG LYS 17 11.381 -1.146 -2.580
128 2HG LYS 17 1HG LYS 17 11.486 -2.127 -4.023
129 1HD LYS 17 2HD LYS 17 11.416 -0.005 -5.415
130 2HD LYS 17 1HD LYS 17 11.486 0.929 -3.931
131 1HE LYS 17 2HE LYS 17 13.604 -1.054 -4.758
132 2HE LYS 17 1HE LYS 17 13.729 0.696 -4.851
133 1HZ LYS 17 1HZ LYS 17 13.196 0.643 -2.384
134 2HZ LYS 17 2HZ LYS 17 14.748 0.154 -2.871
135 3HZ LYS 17 3HZ LYS 17 13.579 -1.009 -2.457
136 HA HYP 18 HA HYP 18 10.322 3.051 -5.362
137 1HB HYP 18 1HB HYP 18 9.660 2.451 -7.440
138 2HB HYP 18 2HB HYP 18 8.515 3.755 -7.254
139 1HD HYP 18 1HD1 HYP 18 8.729 0.063 -6.171
140 2HD HYP 18 2HD1 HYP 18 7.225 0.406 -5.311
141 HOD HYP 18 HD2 HYP 18 7.100 0.342 -7.906
142 HG HYP 18 HG HYP 18 6.796 2.321 -6.531
143 H HIS 19 H HIS 19 7.514 3.063 -3.490
144 HA HIS 19 HA HIS 19 6.756 5.823 -3.771
145 1HB HIS 19 2HB HIS 19 6.323 3.893 -1.441
146 2HB HIS 19 1HB HIS 19 5.555 5.460 -1.582
147 HD1 HIS 19 HD1 HIS 19 3.239 4.375 -1.784
148 HD2 HIS 19 HD2 HIS 19 5.703 3.183 -4.806
149 HE1 HIS 19 HE1 HIS 19 1.806 3.266 -3.456
150 H ARG 20 H ARG 20 7.272 7.572 -2.632
151 HA ARG 20 HA ARG 20 9.932 7.750 -1.535
152 1HB ARG 20 2HB ARG 20 7.607 9.728 -1.468
153 2HB ARG 20 1HB ARG 20 9.232 10.119 -0.959
154 1HG ARG 20 2HG ARG 20 8.841 10.962 -3.224
155 2HG ARG 20 1HG ARG 20 10.076 9.727 -3.255
156 1HD ARG 20 2HD ARG 20 8.493 8.087 -4.160
157 2HD ARG 20 1HD ARG 20 7.154 9.220 -4.012
158 HE ARG 20 HE ARG 20 9.326 9.240 -6.008
159 1HH1 ARG 20 1HH1 ARG 20 6.691 10.958 -4.537
160 2HH1 ARG 20 2HH1 ARG 20 6.512 12.041 -5.876
161 1HH2 ARG 20 1HH2 ARG 20 9.113 10.604 -7.699
162 2HH2 ARG 20 2HH2 ARG 20 7.900 11.842 -7.688
163 H CYS 21 H CYS 21 6.931 6.890 -0.263
164 HA CYS 21 HA CYS 21 7.437 7.643 2.528
165 1HB CYS 21 2HB CYS 21 5.397 5.750 1.361
166 2HB CYS 21 1HB CYS 21 5.398 6.389 2.979
167 H CY3 22 H CY3 22 7.849 4.935 0.421
168 HA CY3 22 HA CY3 22 8.854 3.195 2.636
169 1HB CY3 22 1HB CY3 22 8.524 1.347 1.052
170 2HB CY3 22 2HB CY3 22 8.076 2.460 -0.201
171 1HN1 CY3 22 1H CY3 22 9.862 5.389 0.403
172 2HN1 CY3 22 2H CY3 22 11.381 4.782 0.004
Start of MODEL 20
1 HN PCA 1 HN GLP 1 -4.497 7.526 -1.418
2 HA PCA 1 HA GLP 1 -5.578 6.616 0.725
3 1HB PCA 1 1HB GLP 1 -6.716 4.739 0.112
4 2HB PCA 1 2HB GLP 1 -5.283 3.885 0.618
5 1HG PCA 1 1HG GLP 1 -6.229 3.702 -1.933
6 2HG PCA 1 2HG GLP 1 -4.486 3.636 -1.585
7 H ARG 2 H ARG 2 -4.523 5.832 2.577
8 HA ARG 2 HA ARG 2 -1.590 6.097 2.476
9 1HB ARG 2 2HB ARG 2 -1.827 6.248 4.968
10 2HB ARG 2 1HB ARG 2 -2.887 7.359 4.146
11 1HG ARG 2 2HG ARG 2 -4.808 5.817 4.464
12 2HG ARG 2 1HG ARG 2 -3.778 4.662 5.288
13 1HD ARG 2 2HD ARG 2 -3.241 6.387 7.018
14 2HD ARG 2 1HD ARG 2 -4.331 7.513 6.218
15 HE ARG 2 HE ARG 2 -5.095 5.265 7.894
16 1HH1 ARG 2 1HH1 ARG 2 -6.072 7.312 5.272
17 2HH1 ARG 2 2HH1 ARG 2 -7.761 7.053 5.557
18 1HH2 ARG 2 1HH2 ARG 2 -7.220 4.924 8.266
19 2HH2 ARG 2 2HH2 ARG 2 -8.422 5.682 7.275
20 H LEU 3 H LEU 3 -1.918 3.994 1.152
21 HA LEU 3 HA LEU 3 -2.162 1.516 2.644
22 1HB LEU 3 2HB LEU 3 -2.912 1.823 0.272
23 2HB LEU 3 1HB LEU 3 -1.270 2.140 -0.218
24 HG LEU 3 HG LEU 3 -0.651 -0.220 0.449
25 1HD1 LEU 3 1HD1 LEU 3 -2.424 -0.590 2.154
26 2HD1 LEU 3 2HD1 LEU 3 -2.470 -1.836 0.923
27 3HD1 LEU 3 3HD1 LEU 3 -3.649 -0.538 0.896
28 1HD2 LEU 3 1HD2 LEU 3 -2.960 -0.002 -1.515
29 2HD2 LEU 3 2HD2 LEU 3 -1.800 -1.319 -1.441
30 3HD2 LEU 3 3HD2 LEU 3 -1.268 0.294 -1.886
31 H CYS 4 H CYS 4 0.383 1.454 0.457
32 HA CYS 4 HA CYS 4 2.369 0.323 1.970
33 1HB CYS 4 2HB CYS 4 2.862 2.319 -0.211
34 2HB CYS 4 1HB CYS 4 3.913 1.052 0.303
35 H CYS 5 H CYS 5 2.158 3.718 1.201
36 HA CYS 5 HA CYS 5 4.403 4.435 2.908
37 1HB CYS 5 2HB CYS 5 3.658 5.461 0.674
38 2HB CYS 5 1HB CYS 5 2.395 6.258 1.557
39 H GLY 6 H GLY 6 1.083 4.040 3.410
40 1HA GLY 6 2HA GLY 6 0.910 5.889 5.704
41 2HA GLY 6 1HA GLY 6 -0.363 4.827 5.120
42 H PHE 7 H PHE 7 1.320 2.494 5.030
43 HA PHE 7 HA PHE 7 2.288 1.990 7.704
44 1HB PHE 7 2HB PHE 7 0.554 0.180 8.194
45 2HB PHE 7 1HB PHE 7 -0.045 1.819 8.245
46 HD1 PHE 7 HD1 PHE 7 -1.985 2.343 7.058
47 HD2 PHE 7 HD2 PHE 7 0.257 -1.062 5.850
48 HE1 PHE 7 HE1 PHE 7 -3.733 1.761 5.443
49 HE2 PHE 7 HE2 PHE 7 -1.493 -1.642 4.232
50 HZ PHE 7 HZ PHE 7 -3.492 -0.233 4.027
51 HA HYP 8 HA HYP 8 4.913 -0.648 5.687
52 1HB HYP 8 1HB HYP 8 6.184 -0.528 7.567
53 2HB HYP 8 2HB HYP 8 5.828 -2.236 7.662
54 1HD HYP 8 1HD1 HYP 8 4.013 1.043 8.671
55 2HD HYP 8 2HD1 HYP 8 2.661 -0.050 9.034
56 HOD HYP 8 HD2 HYP 8 4.792 -0.219 10.633
57 HG HYP 8 HG HYP 8 4.022 -1.918 9.135
58 H LYS 9 H LYS 9 1.990 -1.831 6.682
59 HA LYS 9 HA LYS 9 2.250 -4.647 6.369
60 1HB LYS 9 2HB LYS 9 -0.206 -3.014 5.580
61 2HB LYS 9 1HB LYS 9 -0.149 -4.692 6.038
62 1HG LYS 9 2HG LYS 9 0.548 -4.138 8.323
63 2HG LYS 9 1HG LYS 9 0.586 -2.427 7.931
64 1HD LYS 9 2HD LYS 9 -1.866 -2.543 7.355
65 2HD LYS 9 1HD LYS 9 -1.875 -4.229 7.838
66 1HE LYS 9 2HE LYS 9 -2.683 -2.802 9.687
67 2HE LYS 9 1HE LYS 9 -1.169 -3.567 10.144
68 1HZ LYS 9 1HZ LYS 9 0.006 -1.604 9.812
69 2HZ LYS 9 2HZ LYS 9 -1.416 -1.115 10.602
70 3HZ LYS 9 3HZ LYS 9 -1.249 -0.879 8.929
71 H SER 10 H SER 10 1.651 -2.006 3.997
72 HA SER 10 HA SER 10 1.688 -4.050 1.837
73 1HB SER 10 2HB SER 10 1.020 -1.084 1.857
74 2HB SER 10 1HB SER 10 0.933 -2.113 0.417
75 HG SER 10 HG SER 10 -0.327 -2.548 2.921
76 H CYS 11 H CYS 11 3.555 -1.420 3.069
77 HA CYS 11 HA CYS 11 5.344 -0.568 1.291
78 1HB CYS 11 2HB CYS 11 5.296 0.022 3.593
79 2HB CYS 11 1HB CYS 11 5.890 -1.549 4.046
80 H ARG 12 H ARG 12 5.509 -3.890 2.353
81 HA ARG 12 HA ARG 12 8.220 -4.335 1.363
82 1HB ARG 12 2HB ARG 12 7.217 -5.517 3.309
83 2HB ARG 12 1HB ARG 12 6.044 -6.263 2.247
84 1HG ARG 12 2HG ARG 12 7.889 -7.481 1.063
85 2HG ARG 12 1HG ARG 12 9.068 -6.682 2.089
86 1HD ARG 12 2HD ARG 12 8.546 -8.962 2.924
87 2HD ARG 12 1HD ARG 12 7.964 -7.766 4.080
88 HE ARG 12 HE ARG 12 5.901 -8.378 2.177
89 1HH1 ARG 12 1HH1 ARG 12 7.592 -9.663 4.915
90 2HH1 ARG 12 2HH1 ARG 12 6.266 -10.663 5.407
91 1HH2 ARG 12 1HH2 ARG 12 4.210 -9.634 2.783
92 2HH2 ARG 12 2HH2 ARG 12 4.323 -10.647 4.185
93 H SER 13 H SER 13 5.497 -3.786 -0.339
94 HA SER 13 HA SER 13 5.808 -5.915 -2.351
95 1HB SER 13 2HB SER 13 3.523 -5.185 -1.738
96 2HB SER 13 1HB SER 13 3.895 -3.541 -2.269
97 HG SER 13 HG SER 13 4.441 -5.653 -4.011
98 H ARG 14 H ARG 14 6.094 -5.537 -4.529
99 HA ARG 14 HA ARG 14 8.266 -3.762 -5.206
100 1HB ARG 14 2HB ARG 14 7.876 -5.966 -6.322
101 2HB ARG 14 1HB ARG 14 6.357 -5.377 -6.970
102 1HG ARG 14 2HG ARG 14 7.577 -3.647 -8.284
103 2HG ARG 14 1HG ARG 14 9.103 -4.199 -7.611
104 1HD ARG 14 2HD ARG 14 8.762 -6.427 -8.636
105 2HD ARG 14 1HD ARG 14 7.202 -5.928 -9.265
106 HE ARG 14 HE ARG 14 9.852 -4.800 -10.097
107 1HH1 ARG 14 1HH1 ARG 14 6.470 -5.371 -10.749
108 2HH1 ARG 14 2HH1 ARG 14 6.595 -4.777 -12.365
109 1HH2 ARG 14 1HH2 ARG 14 9.987 -4.055 -12.126
110 2HH2 ARG 14 2HH2 ARG 14 8.594 -4.024 -13.156
111 H GLN 15 H GLN 15 4.808 -3.762 -5.476
112 HA GLN 15 HA GLN 15 4.487 -1.456 -7.168
113 1HB GLN 15 2HB GLN 15 2.706 -3.168 -6.770
114 2HB GLN 15 1HB GLN 15 2.616 -2.686 -5.087
115 1HG GLN 15 2HG GLN 15 1.877 -0.393 -5.782
116 2HG GLN 15 1HG GLN 15 1.984 -0.879 -7.472
117 1HE2 GLN 15 1HE2 GLN 15 0.386 -1.825 -4.393
118 2HE2 GLN 15 2HE2 GLN 15 -1.033 -2.397 -5.128
119 H CYS 16 H CYS 16 5.118 -2.004 -3.833
120 HA CYS 16 HA CYS 16 4.538 0.729 -2.970
121 1HB CYS 16 2HB CYS 16 5.751 -1.587 -1.486
122 2HB CYS 16 1HB CYS 16 5.379 -0.045 -0.799
123 H LYS 17 H LYS 17 7.222 -1.022 -4.150
124 HA LYS 17 HA LYS 17 9.409 0.140 -2.891
125 1HB LYS 17 2HB LYS 17 9.569 -1.716 -4.493
126 2HB LYS 17 1HB LYS 17 9.153 -0.663 -5.821
127 1HG LYS 17 2HG LYS 17 11.565 -1.034 -5.780
128 2HG LYS 17 1HG LYS 17 11.236 0.654 -5.457
129 1HD LYS 17 2HD LYS 17 11.522 0.233 -2.997
130 2HD LYS 17 1HD LYS 17 11.831 -1.462 -3.328
131 1HE LYS 17 2HE LYS 17 13.515 0.874 -4.336
132 2HE LYS 17 1HE LYS 17 13.943 -0.197 -3.011
133 1HZ LYS 17 1HZ LYS 17 13.773 -0.799 -5.882
134 2HZ LYS 17 2HZ LYS 17 13.645 -2.041 -4.730
135 3HZ LYS 17 3HZ LYS 17 15.048 -1.086 -4.796
136 HA HYP 18 HA HYP 18 9.462 3.865 -5.906
137 1HB HYP 18 1HB HYP 18 8.534 3.264 -7.897
138 2HB HYP 18 2HB HYP 18 7.375 4.486 -7.433
139 1HD HYP 18 1HD1 HYP 18 7.756 0.641 -6.624
140 2HD HYP 18 2HD1 HYP 18 6.528 1.087 -5.427
141 HOD HYP 18 HD2 HYP 18 7.241 1.453 -8.583
142 HG HYP 18 HG HYP 18 5.849 2.920 -6.590
143 H HIS 19 H HIS 19 7.488 3.292 -3.389
144 HA HIS 19 HA HIS 19 6.116 5.883 -3.282
145 1HB HIS 19 2HB HIS 19 6.397 3.647 -1.234
146 2HB HIS 19 1HB HIS 19 5.449 5.102 -0.971
147 HD1 HIS 19 HD1 HIS 19 3.138 4.200 -1.205
148 HD2 HIS 19 HD2 HIS 19 5.421 2.944 -4.346
149 HE1 HIS 19 HE1 HIS 19 1.605 3.076 -2.776
150 H ARG 20 H ARG 20 6.483 7.498 -1.822
151 HA ARG 20 HA ARG 20 9.201 8.250 -1.400
152 1HB ARG 20 2HB ARG 20 6.638 9.355 -0.179
153 2HB ARG 20 1HB ARG 20 8.198 10.125 -0.026
154 1HG ARG 20 2HG ARG 20 6.916 11.216 -1.807
155 2HG ARG 20 1HG ARG 20 8.318 10.427 -2.490
156 1HD ARG 20 2HD ARG 20 6.932 8.582 -3.339
157 2HD ARG 20 1HD ARG 20 5.500 9.247 -2.547
158 HE ARG 20 HE ARG 20 6.547 11.266 -4.207
159 1HH1 ARG 20 1HH1 ARG 20 5.289 8.047 -4.498
160 2HH1 ARG 20 2HH1 ARG 20 4.675 8.309 -6.095
161 1HH2 ARG 20 1HH2 ARG 20 5.776 11.616 -6.236
162 2HH2 ARG 20 2HH2 ARG 20 4.955 10.354 -7.093
163 H CYS 21 H CYS 21 7.046 6.404 0.510
164 HA CYS 21 HA CYS 21 8.698 6.677 2.965
165 1HB CYS 21 2HB CYS 21 6.230 5.055 2.475
166 2HB CYS 21 1HB CYS 21 6.992 5.244 4.019
167 H CY3 22 H CY3 22 8.257 4.538 0.312
168 HA CY3 22 HA CY3 22 10.102 2.593 1.585
169 1HB CY3 22 1HB CY3 22 8.556 0.745 0.811
170 2HB CY3 22 2HB CY3 22 7.399 1.964 0.337
171 1HN1 CY3 22 1H CY3 22 10.580 4.583 -0.386
172 2HN1 CY3 22 2H CY3 22 10.997 3.803 -1.827