Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
625058 | 6anf RC | 30333 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 HA1 H00 1 HA1 H00 1 2.353 -8.137 0.325
2 HA2 H00 1 HA2 H00 1 2.007 -6.832 -0.811
3 HB1 H00 1 HB1 H00 1 0.940 -6.621 1.964
4 HB2 H00 1 HB2 H00 1 0.159 -7.747 0.848
5 HG1 H00 1 HG1 H00 1 0.570 -5.333 -0.556
6 HG2 H00 1 HG2 H00 1 -0.112 -4.911 1.016
7 H THR 2 HN THR 2 3.555 -5.348 -0.872
8 HA THR 2 HA THR 2 5.496 -5.104 1.229
9 HB THR 2 HB THR 2 6.525 -3.405 -0.221
10 HG1 THR 2 HG1 THR 2 5.487 -2.815 -2.167
11 HG21 THR 2 HG21 THR 2 6.920 -4.779 -2.209
12 HG22 THR 2 HG22 THR 2 5.529 -5.778 -1.793
13 HG23 THR 2 HG23 THR 2 6.945 -5.760 -0.744
14 HA PRO 3 HA PRO 3 3.969 -1.769 3.718
15 HB2 PRO 3 HB2 PRO 3 5.923 0.212 3.142
16 HB3 PRO 3 HB1 PRO 3 5.901 -0.897 4.515
17 HG2 PRO 3 HG2 PRO 3 7.394 -1.079 1.960
18 HG3 PRO 3 HG1 PRO 3 7.816 -1.713 3.559
19 HD2 PRO 3 HD2 PRO 3 6.991 -3.324 1.582
20 HD3 PRO 3 HD1 PRO 3 6.552 -3.628 3.271
21 H ARG 4 HN ARG 4 5.166 -0.681 0.519
22 HA ARG 4 HA ARG 4 3.453 1.597 0.424
23 HB2 ARG 4 HB2 ARG 4 4.847 0.110 -1.802
24 HB3 ARG 4 HB1 ARG 4 3.995 1.636 -2.006
25 HG2 ARG 4 HG2 ARG 4 5.526 2.685 -0.415
26 HG3 ARG 4 HG1 ARG 4 6.353 1.132 -0.256
27 HD2 ARG 4 HD2 ARG 4 6.051 2.579 -2.879
28 HD3 ARG 4 HD1 ARG 4 7.439 2.799 -1.816
29 HE ARG 4 HE ARG 4 6.887 0.055 -2.486
30 HH11 ARG 4 HH11 ARG 4 8.551 2.976 -3.489
31 HH12 ARG 4 HH12 ARG 4 9.751 2.125 -4.401
32 HH21 ARG 4 HH21 ARG 4 8.484 -1.058 -3.693
33 HH22 ARG 4 HH22 ARG 4 9.709 -0.160 -4.527
34 H GLN 5 HN GLN 5 3.297 -1.592 -1.057
35 HA GLN 5 HA GLN 5 0.881 -1.296 -2.431
36 HB2 GLN 5 HB2 GLN 5 2.111 -3.748 -1.186
37 HB3 GLN 5 HB1 GLN 5 0.652 -3.803 -2.168
38 HG2 GLN 5 HG2 GLN 5 1.876 -2.956 -4.076
39 HG3 GLN 5 HG1 GLN 5 3.335 -2.803 -3.095
40 HE21 GLN 5 HE21 GLN 5 2.843 -4.379 -5.498
41 HE22 GLN 5 HE22 GLN 5 3.195 -6.025 -5.074
42 H ALA 6 HN ALA 6 1.420 -2.308 0.926
43 HA ALA 6 HA ALA 6 -1.266 -2.980 1.488
44 HB1 ALA 6 HB1 ALA 6 0.622 -3.718 2.870
45 HB2 ALA 6 HB2 ALA 6 -0.621 -2.916 3.830
46 HB3 ALA 6 HB3 ALA 6 0.863 -2.057 3.414
47 H ARG 7 HN ARG 7 0.534 0.036 1.961
48 HA ARG 7 HA ARG 7 -1.649 1.411 3.176
49 HB2 ARG 7 HB2 ARG 7 0.858 2.457 1.860
50 HB3 ARG 7 HB1 ARG 7 -0.284 3.449 2.761
51 HG2 ARG 7 HG2 ARG 7 0.168 2.239 4.779
52 HG3 ARG 7 HG1 ARG 7 1.152 1.083 3.871
53 HD2 ARG 7 HD2 ARG 7 1.808 4.015 4.004
54 HD3 ARG 7 HD1 ARG 7 2.416 2.855 5.184
55 HE ARG 7 HE ARG 7 3.076 1.738 2.820
56 HH11 ARG 7 HH11 ARG 7 3.626 4.922 4.174
57 HH12 ARG 7 HH12 ARG 7 5.135 5.149 3.362
58 HH21 ARG 7 HH21 ARG 7 5.086 2.048 1.743
59 HH22 ARG 7 HH22 ARG 7 5.967 3.511 1.975
60 H ALA 8 HN ALA 8 -0.367 1.195 -0.062
61 HA ALA 8 HA ALA 8 -2.078 3.078 -1.281
62 HB1 ALA 8 HB1 ALA 8 -0.843 0.613 -2.510
63 HB2 ALA 8 HB2 ALA 8 -0.075 2.195 -2.385
64 HB3 ALA 8 HB3 ALA 8 -1.510 1.988 -3.390
65 H ALA 9 HN ALA 9 -2.402 -0.404 -0.747
66 HA ALA 9 HA ALA 9 -4.882 -0.723 -2.045
67 HB1 ALA 9 HB1 ALA 9 -3.467 -2.625 -1.503
68 HB2 ALA 9 HB2 ALA 9 -5.051 -2.816 -0.750
69 HB3 ALA 9 HB3 ALA 9 -3.669 -2.308 0.219
70 H ARG 10 HN ARG 10 -4.012 0.006 1.299
71 HA ARG 10 HA ARG 10 -6.593 -0.036 2.382
72 HB2 ARG 10 HB2 ARG 10 -4.479 -0.048 3.680
73 HB3 ARG 10 HB1 ARG 10 -4.231 1.634 3.239
74 HG2 ARG 10 HG2 ARG 10 -6.214 2.285 4.443
75 HG3 ARG 10 HG1 ARG 10 -6.571 0.591 4.797
76 HD2 ARG 10 HD2 ARG 10 -4.141 2.118 5.713
77 HD3 ARG 10 HD1 ARG 10 -5.531 1.692 6.713
78 HE ARG 10 HE ARG 10 -4.631 -0.683 5.675
79 HH11 ARG 10 HH11 ARG 10 -3.235 1.863 7.640
80 HH12 ARG 10 HH12 ARG 10 -2.154 0.807 8.478
81 HH21 ARG 10 HH21 ARG 10 -3.205 -2.082 6.771
82 HH22 ARG 10 HH22 ARG 10 -2.135 -1.453 7.970
83 H ALA 11 HN ALA 11 -4.698 2.556 0.905
84 HA ALA 11 HA ALA 11 -6.522 4.642 1.423
85 HB1 ALA 11 HB1 ALA 11 -4.505 4.424 -0.810
86 HB2 ALA 11 HB2 ALA 11 -4.178 5.025 0.815
87 HB3 ALA 11 HB3 ALA 11 -5.279 5.904 -0.244
88 H ALA 12 HN ALA 12 -6.336 2.250 -1.122
89 HA ALA 12 HA ALA 12 -8.356 3.569 -2.721
90 HB1 ALA 12 HB1 ALA 12 -6.536 2.328 -3.801
91 HB2 ALA 12 HB2 ALA 12 -8.116 1.679 -4.236
92 HB3 ALA 12 HB3 ALA 12 -7.113 0.839 -3.053
93 H DAL 13 HN DAL 13 -8.137 0.805 -0.550
94 HA DAL 13 HA DAL 13 -11.076 0.614 -0.639
95 HB1 DAL 13 HB1 DAL 13 -11.005 -0.114 1.682
96 HB2 DAL 13 HB2 DAL 13 -10.231 1.460 1.494
97 HB3 DAL 13 HB3 DAL 13 -9.246 0.009 1.678
98 H CYS 14 HN CYS 14 -8.097 -1.085 -0.961
99 HA CYS 14 HA CYS 14 -9.572 -3.491 -1.658
100 HB2 CYS 14 HB2 CYS 14 -6.627 -3.467 -1.890
101 HB3 CYS 14 HB1 CYS 14 -7.841 -4.031 -3.026
102 HN1 NH2 15 HN1 NH2 15 -10.072 -3.874 0.719
103 HN2 NH2 15 HN2 NH2 15 -9.211 -5.354 0.885
104 HB11 B0I 101 HB12 B0I 15 -1.856 -8.077 -1.731
105 H1 B0I 101 HB11 B0I 15 -0.182 -7.540 -1.599
106 HD1 B0I 101 HD1 B0I 15 -2.497 -4.923 -2.230
107 HD2 B0I 101 HD2 B0I 15 -0.155 -7.928 -4.094
108 HE2 B0I 101 HE2 B0I 15 -0.338 -6.755 -6.247
109 HZ1 B0I 101 HZ1 B0I 15 -1.609 -4.653 -6.395
110 H2 B0I 101 HB21 B0I 15 -6.761 -3.425 -4.923
111 HB21 B0I 101 HB22 B0I 15 -6.740 -1.819 -5.653
112 HD3 B0I 101 HD3 B0I 15 -4.741 -4.466 -4.580
113 HD4 B0I 101 HD4 B0I 15 -4.872 -0.214 -4.652
114 HE4 B0I 101 HE4 B0I 15 -2.426 -0.129 -4.408
115 HZ2 B0I 101 HZ2 B0I 15 -1.131 -2.221 -4.250
Start of MODEL 2
1 HA1 H00 1 HA1 H00 1 5.629 -4.334 6.316
2 HA2 H00 1 HA2 H00 1 5.040 -4.429 4.653
3 HB1 H00 1 HB1 H00 1 3.838 -2.613 6.744
4 HB2 H00 1 HB2 H00 1 3.248 -4.247 6.429
5 HG1 H00 1 HG1 H00 1 3.453 -2.970 3.928
6 HG2 H00 1 HG2 H00 1 2.689 -1.812 5.017
7 H THR 2 HN THR 2 6.124 -3.186 3.274
8 HA THR 2 HA THR 2 7.840 -1.069 4.200
9 HB THR 2 HB THR 2 8.473 -0.836 1.839
10 HG1 THR 2 HG1 THR 2 7.270 -2.629 0.504
11 HG21 THR 2 HG21 THR 2 8.141 -3.743 2.589
12 HG22 THR 2 HG22 THR 2 9.470 -2.700 3.092
13 HG23 THR 2 HG23 THR 2 9.266 -3.107 1.391
14 HA PRO 3 HA PRO 3 5.171 2.471 3.634
15 HB2 PRO 3 HB2 PRO 3 6.705 4.012 1.875
16 HB3 PRO 3 HB1 PRO 3 6.849 4.029 3.637
17 HG2 PRO 3 HG2 PRO 3 8.475 2.548 1.614
18 HG3 PRO 3 HG1 PRO 3 9.002 3.352 3.104
19 HD2 PRO 3 HD2 PRO 3 8.774 0.704 2.998
20 HD3 PRO 3 HD1 PRO 3 8.276 1.596 4.450
21 H ARG 4 HN ARG 4 6.672 1.056 0.795
22 HA ARG 4 HA ARG 4 4.879 2.061 -1.154
23 HB2 ARG 4 HB2 ARG 4 6.488 -0.496 -1.227
24 HB3 ARG 4 HB1 ARG 4 5.811 0.351 -2.610
25 HG2 ARG 4 HG2 ARG 4 7.296 2.231 -2.211
26 HG3 ARG 4 HG1 ARG 4 7.937 1.417 -0.778
27 HD2 ARG 4 HD2 ARG 4 8.798 -0.378 -2.134
28 HD3 ARG 4 HD1 ARG 4 8.069 0.318 -3.580
29 HE ARG 4 HE ARG 4 9.747 2.249 -2.510
30 HH11 ARG 4 HH11 ARG 4 10.047 -0.990 -3.819
31 HH12 ARG 4 HH12 ARG 4 11.626 -0.730 -4.467
32 HH21 ARG 4 HH21 ARG 4 11.854 2.604 -3.373
33 HH22 ARG 4 HH22 ARG 4 12.655 1.322 -4.215
34 H GLN 5 HN GLN 5 5.109 -1.032 0.553
35 HA GLN 5 HA GLN 5 2.772 -2.181 -0.528
36 HB2 GLN 5 HB2 GLN 5 4.290 -2.727 2.018
37 HB3 GLN 5 HB1 GLN 5 2.898 -3.680 1.514
38 HG2 GLN 5 HG2 GLN 5 4.037 -4.454 -0.423
39 HG3 GLN 5 HG1 GLN 5 5.361 -3.317 -0.168
40 HE21 GLN 5 HE21 GLN 5 5.373 -6.237 -0.396
41 HE22 GLN 5 HE22 GLN 5 6.125 -6.817 1.052
42 H ALA 6 HN ALA 6 3.348 -0.219 2.344
43 HA ALA 6 HA ALA 6 0.804 -0.442 3.507
44 HB1 ALA 6 HB1 ALA 6 1.360 1.610 4.712
45 HB2 ALA 6 HB2 ALA 6 2.699 1.908 3.604
46 HB3 ALA 6 HB3 ALA 6 2.738 0.509 4.677
47 H ARG 7 HN ARG 7 2.056 1.771 1.048
48 HA ARG 7 HA ARG 7 -0.229 3.390 0.864
49 HB2 ARG 7 HB2 ARG 7 1.753 4.289 -0.009
50 HB3 ARG 7 HB1 ARG 7 2.130 2.830 -0.911
51 HG2 ARG 7 HG2 ARG 7 1.481 4.592 -2.411
52 HG3 ARG 7 HG1 ARG 7 0.283 3.293 -2.403
53 HD2 ARG 7 HD2 ARG 7 -1.109 4.617 -0.862
54 HD3 ARG 7 HD1 ARG 7 0.071 5.925 -0.942
55 HE ARG 7 HE ARG 7 -0.460 5.807 -3.460
56 HH11 ARG 7 HH11 ARG 7 -2.772 5.250 -0.885
57 HH12 ARG 7 HH12 ARG 7 -4.128 5.824 -1.787
58 HH21 ARG 7 HH21 ARG 7 -2.260 6.569 -4.675
59 HH22 ARG 7 HH22 ARG 7 -3.834 6.578 -3.966
60 H ALA 8 HN ALA 8 0.880 0.574 -0.985
61 HA ALA 8 HA ALA 8 -1.322 0.477 -2.748
62 HB1 ALA 8 HB1 ALA 8 0.808 -0.650 -3.205
63 HB2 ALA 8 HB2 ALA 8 -0.550 -1.772 -3.291
64 HB3 ALA 8 HB3 ALA 8 0.500 -1.765 -1.874
65 H ALA 9 HN ALA 9 -0.703 -0.949 0.406
66 HA ALA 9 HA ALA 9 -2.886 -2.685 0.545
67 HB1 ALA 9 HB1 ALA 9 -1.028 -2.731 2.141
68 HB2 ALA 9 HB2 ALA 9 -2.582 -2.611 2.967
69 HB3 ALA 9 HB3 ALA 9 -1.558 -1.186 2.803
70 H ARG 10 HN ARG 10 -2.589 0.719 1.461
71 HA ARG 10 HA ARG 10 -5.276 0.902 2.392
72 HB2 ARG 10 HB2 ARG 10 -3.337 3.076 1.600
73 HB3 ARG 10 HB1 ARG 10 -4.877 3.342 2.407
74 HG2 ARG 10 HG2 ARG 10 -4.086 2.000 4.311
75 HG3 ARG 10 HG1 ARG 10 -2.528 1.814 3.506
76 HD2 ARG 10 HD2 ARG 10 -2.272 4.269 3.513
77 HD3 ARG 10 HD1 ARG 10 -3.794 4.401 4.393
78 HE ARG 10 HE ARG 10 -1.673 2.777 5.570
79 HH11 ARG 10 HH11 ARG 10 -3.524 5.760 5.598
80 HH12 ARG 10 HH12 ARG 10 -3.008 6.214 7.182
81 HH21 ARG 10 HH21 ARG 10 -0.991 3.374 7.663
82 HH22 ARG 10 HH22 ARG 10 -1.567 4.844 8.374
83 H ALA 11 HN ALA 11 -3.694 1.451 -0.682
84 HA ALA 11 HA ALA 11 -5.861 2.746 -1.961
85 HB1 ALA 11 HB1 ALA 11 -4.705 2.229 -4.041
86 HB2 ALA 11 HB2 ALA 11 -3.656 1.094 -3.191
87 HB3 ALA 11 HB3 ALA 11 -3.568 2.818 -2.827
88 H ALA 12 HN ALA 12 -4.857 -0.656 -1.815
89 HA ALA 12 HA ALA 12 -7.061 -1.563 -3.412
90 HB1 ALA 12 HB1 ALA 12 -4.925 -2.761 -3.373
91 HB2 ALA 12 HB2 ALA 12 -6.262 -3.804 -2.889
92 HB3 ALA 12 HB3 ALA 12 -5.173 -3.143 -1.670
93 H DAL 13 HN DAL 13 -6.511 -1.037 -0.034
94 HA DAL 13 HA DAL 13 -9.294 -1.726 0.476
95 HB1 DAL 13 HB1 DAL 13 -7.289 -0.368 2.273
96 HB2 DAL 13 HB2 DAL 13 -9.017 -0.544 2.582
97 HB3 DAL 13 HB3 DAL 13 -8.458 0.450 1.236
98 H CYS 14 HN CYS 14 -6.082 -2.473 1.770
99 HA CYS 14 HA CYS 14 -6.882 -5.132 2.467
100 HB2 CYS 14 HB2 CYS 14 -4.396 -3.597 2.362
101 HB3 CYS 14 HB1 CYS 14 -4.469 -4.673 3.748
102 HN1 NH2 15 HN1 NH2 15 -7.844 -5.423 5.244
103 HN2 NH2 15 HN2 NH2 15 -8.719 -4.379 4.192
104 HB11 B0I 101 HB12 B0I 15 1.307 -6.063 5.165
105 H1 B0I 101 HB11 B0I 15 2.923 -5.480 4.775
106 HD1 B0I 101 HD1 B0I 15 0.111 -4.721 2.636
107 HD2 B0I 101 HD2 B0I 15 3.392 -7.318 3.299
108 HE2 B0I 101 HE2 B0I 15 3.188 -8.189 1.010
109 HZ1 B0I 101 HZ1 B0I 15 1.431 -7.324 -0.483
110 H2 B0I 101 HB21 B0I 15 -4.685 -5.539 -0.637
111 HB21 B0I 101 HB22 B0I 15 -4.449 -4.016 0.219
112 HD3 B0I 101 HD3 B0I 15 -1.929 -5.889 1.510
113 HD4 B0I 101 HD4 B0I 15 -3.082 -4.156 -2.205
114 HE4 B0I 101 HE4 B0I 15 -0.732 -4.120 -2.922
115 HZ2 B0I 101 HZ2 B0I 15 1.027 -4.968 -1.423
Start of MODEL 3
1 HA1 H00 1 HA1 H00 1 5.707 -4.336 6.209
2 HA2 H00 1 HA2 H00 1 5.053 -4.402 4.569
3 HB1 H00 1 HB1 H00 1 3.986 -2.564 6.711
4 HB2 H00 1 HB2 H00 1 3.341 -4.182 6.409
5 HG1 H00 1 HG1 H00 1 3.116 -3.386 3.964
6 HG2 H00 1 HG2 H00 1 3.275 -1.764 4.643
7 H THR 2 HN THR 2 6.145 -3.196 3.161
8 HA THR 2 HA THR 2 7.940 -1.133 4.054
9 HB THR 2 HB THR 2 8.547 -0.888 1.705
10 HG1 THR 2 HG1 THR 2 7.323 -2.410 0.219
11 HG21 THR 2 HG21 THR 2 8.105 -3.802 2.368
12 HG22 THR 2 HG22 THR 2 9.480 -2.829 2.888
13 HG23 THR 2 HG23 THR 2 9.242 -3.173 1.176
14 HA PRO 3 HA PRO 3 5.492 2.576 3.616
15 HB2 PRO 3 HB2 PRO 3 7.458 3.355 1.499
16 HB3 PRO 3 HB1 PRO 3 6.856 4.295 2.873
17 HG2 PRO 3 HG2 PRO 3 9.272 3.208 2.963
18 HG3 PRO 3 HG1 PRO 3 8.225 3.195 4.396
19 HD2 PRO 3 HD2 PRO 3 8.922 0.976 2.537
20 HD3 PRO 3 HD1 PRO 3 8.591 0.930 4.278
21 H ARG 4 HN ARG 4 6.647 1.074 0.605
22 HA ARG 4 HA ARG 4 4.592 2.167 -1.055
23 HB2 ARG 4 HB2 ARG 4 6.306 -0.275 -1.506
24 HB3 ARG 4 HB1 ARG 4 5.323 0.528 -2.722
25 HG2 ARG 4 HG2 ARG 4 6.691 2.567 -2.388
26 HG3 ARG 4 HG1 ARG 4 7.705 1.617 -1.298
27 HD2 ARG 4 HD2 ARG 4 8.280 0.102 -3.076
28 HD3 ARG 4 HD1 ARG 4 7.163 0.913 -4.174
29 HE ARG 4 HE ARG 4 9.059 2.752 -3.182
30 HH11 ARG 4 HH11 ARG 4 8.769 0.057 -5.406
31 HH12 ARG 4 HH12 ARG 4 10.043 0.608 -6.440
32 HH21 ARG 4 HH21 ARG 4 10.739 3.486 -4.536
33 HH22 ARG 4 HH22 ARG 4 11.173 2.571 -5.938
34 H GLN 5 HN GLN 5 5.106 -0.985 0.458
35 HA GLN 5 HA GLN 5 2.736 -2.195 -0.454
36 HB2 GLN 5 HB2 GLN 5 4.380 -2.706 2.020
37 HB3 GLN 5 HB1 GLN 5 2.997 -3.698 1.564
38 HG2 GLN 5 HG2 GLN 5 4.094 -4.305 -0.511
39 HG3 GLN 5 HG1 GLN 5 5.463 -3.270 -0.103
40 HE21 GLN 5 HE21 GLN 5 5.352 -6.134 -0.616
41 HE22 GLN 5 HE22 GLN 5 6.002 -6.900 0.797
42 H ALA 6 HN ALA 6 3.389 -0.215 2.373
43 HA ALA 6 HA ALA 6 0.887 -0.475 3.628
44 HB1 ALA 6 HB1 ALA 6 1.466 1.605 4.784
45 HB2 ALA 6 HB2 ALA 6 2.776 1.882 3.639
46 HB3 ALA 6 HB3 ALA 6 2.840 0.502 4.735
47 H ARG 7 HN ARG 7 2.087 1.786 1.185
48 HA ARG 7 HA ARG 7 -0.154 3.402 0.938
49 HB2 ARG 7 HB2 ARG 7 2.035 3.928 0.022
50 HB3 ARG 7 HB1 ARG 7 1.927 2.557 -1.071
51 HG2 ARG 7 HG2 ARG 7 0.116 3.554 -2.230
52 HG3 ARG 7 HG1 ARG 7 0.058 4.831 -1.020
53 HD2 ARG 7 HD2 ARG 7 2.332 4.289 -2.924
54 HD3 ARG 7 HD1 ARG 7 1.171 5.605 -3.070
55 HE ARG 7 HE ARG 7 2.489 5.692 -0.558
56 HH11 ARG 7 HH11 ARG 7 2.998 6.352 -3.959
57 HH12 ARG 7 HH12 ARG 7 4.160 7.600 -3.678
58 HH21 ARG 7 HH21 ARG 7 4.051 7.329 -0.176
59 HH22 ARG 7 HH22 ARG 7 4.771 8.155 -1.513
60 H ALA 8 HN ALA 8 0.901 0.619 -0.900
61 HA ALA 8 HA ALA 8 -1.291 0.355 -2.601
62 HB1 ALA 8 HB1 ALA 8 0.511 -1.827 -1.561
63 HB2 ALA 8 HB2 ALA 8 0.843 -0.792 -2.950
64 HB3 ALA 8 HB3 ALA 8 -0.513 -1.919 -2.994
65 H ALA 9 HN ALA 9 -0.752 -0.892 0.646
66 HA ALA 9 HA ALA 9 -2.955 -2.606 0.834
67 HB1 ALA 9 HB1 ALA 9 -1.076 -2.465 2.459
68 HB2 ALA 9 HB2 ALA 9 -2.670 -2.487 3.212
69 HB3 ALA 9 HB3 ALA 9 -1.779 -0.970 3.075
70 H ARG 10 HN ARG 10 -2.636 0.839 1.533
71 HA ARG 10 HA ARG 10 -5.308 1.175 2.442
72 HB2 ARG 10 HB2 ARG 10 -3.408 3.252 1.328
73 HB3 ARG 10 HB1 ARG 10 -4.858 3.575 2.270
74 HG2 ARG 10 HG2 ARG 10 -3.857 2.406 4.184
75 HG3 ARG 10 HG1 ARG 10 -2.395 2.135 3.236
76 HD2 ARG 10 HD2 ARG 10 -3.545 4.811 4.017
77 HD3 ARG 10 HD1 ARG 10 -2.136 4.043 4.736
78 HE ARG 10 HE ARG 10 -2.304 5.159 2.018
79 HH11 ARG 10 HH11 ARG 10 -0.366 3.895 4.659
80 HH12 ARG 10 HH12 ARG 10 1.121 4.502 4.027
81 HH21 ARG 10 HH21 ARG 10 -0.323 5.975 1.188
82 HH22 ARG 10 HH22 ARG 10 1.157 5.685 2.040
83 H ALA 11 HN ALA 11 -3.709 1.516 -0.666
84 HA ALA 11 HA ALA 11 -5.877 2.668 -2.065
85 HB1 ALA 11 HB1 ALA 11 -4.645 2.107 -4.079
86 HB2 ALA 11 HB2 ALA 11 -3.601 1.022 -3.160
87 HB3 ALA 11 HB3 ALA 11 -3.554 2.758 -2.855
88 H ALA 12 HN ALA 12 -4.801 -0.706 -1.745
89 HA ALA 12 HA ALA 12 -6.919 -1.660 -3.454
90 HB1 ALA 12 HB1 ALA 12 -4.955 -3.206 -1.776
91 HB2 ALA 12 HB2 ALA 12 -4.746 -2.754 -3.468
92 HB3 ALA 12 HB3 ALA 12 -6.022 -3.881 -3.007
93 H DAL 13 HN DAL 13 -6.779 -0.811 -0.218
94 HA DAL 13 HA DAL 13 -9.420 -1.835 0.219
95 HB1 DAL 13 HB1 DAL 13 -8.765 0.367 1.047
96 HB2 DAL 13 HB2 DAL 13 -7.585 -0.385 2.120
97 HB3 DAL 13 HB3 DAL 13 -9.309 -0.678 2.359
98 H CYS 14 HN CYS 14 -6.281 -2.369 1.808
99 HA CYS 14 HA CYS 14 -7.096 -5.089 2.416
100 HB2 CYS 14 HB2 CYS 14 -4.571 -3.684 2.090
101 HB3 CYS 14 HB1 CYS 14 -4.582 -4.680 3.536
102 HN1 NH2 15 HN1 NH2 15 -5.100 -3.774 5.156
103 HN2 NH2 15 HN2 NH2 15 -6.076 -2.359 5.001
104 HB11 B0I 101 HB12 B0I 15 -0.212 -4.686 5.426
105 H1 B0I 101 HB11 B0I 15 1.446 -5.078 5.856
106 HD1 B0I 101 HD1 B0I 15 -0.701 -4.262 3.018
107 HD2 B0I 101 HD2 B0I 15 2.867 -6.112 4.327
108 HE2 B0I 101 HE2 B0I 15 3.219 -7.064 2.089
109 HZ1 B0I 101 HZ1 B0I 15 1.596 -6.609 0.294
110 H2 B0I 101 HB21 B0I 15 -4.716 -5.856 -0.813
111 HB21 B0I 101 HB22 B0I 15 -4.792 -4.264 -0.059
112 HD3 B0I 101 HD3 B0I 15 -2.277 -5.656 1.710
113 HD4 B0I 101 HD4 B0I 15 -3.091 -4.411 -2.276
114 HE4 B0I 101 HE4 B0I 15 -0.690 -4.100 -2.674
115 HZ2 B0I 101 HZ2 B0I 15 0.927 -4.564 -0.881
Start of MODEL 4
1 HA1 H00 1 HA1 H00 1 6.817 -6.964 0.768
2 HA2 H00 1 HA2 H00 1 5.539 -6.248 -0.218
3 HB1 H00 1 HB1 H00 1 5.730 -5.893 2.771
4 HB2 H00 1 HB2 H00 1 4.796 -7.179 2.003
5 HG1 H00 1 HG1 H00 1 3.650 -5.309 0.685
6 HG2 H00 1 HG2 H00 1 4.354 -4.212 1.875
7 H THR 2 HN THR 2 6.487 -4.627 -1.295
8 HA THR 2 HA THR 2 8.576 -3.033 -0.157
9 HB THR 2 HB THR 2 8.338 -1.723 -2.288
10 HG1 THR 2 HG1 THR 2 6.928 -2.759 -3.874
11 HG21 THR 2 HG21 THR 2 9.865 -3.637 -2.143
12 HG22 THR 2 HG22 THR 2 9.142 -3.526 -3.747
13 HG23 THR 2 HG23 THR 2 8.550 -4.722 -2.593
14 HA PRO 3 HA PRO 3 6.456 0.437 1.642
15 HB2 PRO 3 HB2 PRO 3 7.742 2.131 -0.461
16 HB3 PRO 3 HB1 PRO 3 7.692 2.368 1.293
17 HG2 PRO 3 HG2 PRO 3 9.899 1.474 0.146
18 HG3 PRO 3 HG1 PRO 3 9.344 0.772 1.680
19 HD2 PRO 3 HD2 PRO 3 9.178 -0.340 -1.085
20 HD3 PRO 3 HD1 PRO 3 9.475 -1.176 0.451
21 H ARG 4 HN ARG 4 6.492 0.381 -1.916
22 HA ARG 4 HA ARG 4 4.184 2.003 -2.259
23 HB2 ARG 4 HB2 ARG 4 5.254 -0.099 -4.146
24 HB3 ARG 4 HB1 ARG 4 4.149 1.205 -4.556
25 HG2 ARG 4 HG2 ARG 4 5.927 2.807 -3.900
26 HG3 ARG 4 HG1 ARG 4 7.007 1.422 -3.726
27 HD2 ARG 4 HD2 ARG 4 7.361 2.380 -5.901
28 HD3 ARG 4 HD1 ARG 4 6.529 0.840 -6.103
29 HE ARG 4 HE ARG 4 4.522 2.693 -6.004
30 HH11 ARG 4 HH11 ARG 4 7.368 2.228 -8.021
31 HH12 ARG 4 HH12 ARG 4 6.674 3.007 -9.400
32 HH21 ARG 4 HH21 ARG 4 3.611 3.739 -7.844
33 HH22 ARG 4 HH22 ARG 4 4.535 3.866 -9.299
34 H GLN 5 HN GLN 5 4.690 -1.483 -2.162
35 HA GLN 5 HA GLN 5 1.985 -2.190 -2.597
36 HB2 GLN 5 HB2 GLN 5 4.247 -3.695 -1.289
37 HB3 GLN 5 HB1 GLN 5 2.654 -4.393 -1.567
38 HG2 GLN 5 HG2 GLN 5 2.926 -4.034 -3.969
39 HG3 GLN 5 HG1 GLN 5 4.525 -3.352 -3.679
40 HE21 GLN 5 HE21 GLN 5 3.672 -5.698 -5.212
41 HE22 GLN 5 HE22 GLN 5 4.570 -7.029 -4.565
42 H ALA 6 HN ALA 6 3.819 -1.439 0.294
43 HA ALA 6 HA ALA 6 1.926 -2.268 2.195
44 HB1 ALA 6 HB1 ALA 6 3.928 -0.021 2.409
45 HB2 ALA 6 HB2 ALA 6 4.251 -1.720 2.751
46 HB3 ALA 6 HB3 ALA 6 3.113 -0.821 3.754
47 H ARG 7 HN ARG 7 2.392 0.839 0.551
48 HA ARG 7 HA ARG 7 0.242 2.160 1.870
49 HB2 ARG 7 HB2 ARG 7 1.573 2.752 -0.773
50 HB3 ARG 7 HB1 ARG 7 0.426 3.816 0.029
51 HG2 ARG 7 HG2 ARG 7 1.957 3.960 1.950
52 HG3 ARG 7 HG1 ARG 7 3.094 2.949 1.048
53 HD2 ARG 7 HD2 ARG 7 2.035 5.509 -0.102
54 HD3 ARG 7 HD1 ARG 7 3.418 5.506 0.988
55 HE ARG 7 HE ARG 7 4.619 4.200 -0.607
56 HH11 ARG 7 HH11 ARG 7 1.570 5.452 -1.807
57 HH12 ARG 7 HH12 ARG 7 2.065 5.431 -3.460
58 HH21 ARG 7 HH21 ARG 7 5.280 4.186 -2.799
59 HH22 ARG 7 HH22 ARG 7 4.172 4.690 -4.034
60 H ALA 8 HN ALA 8 0.583 0.413 -1.128
61 HA ALA 8 HA ALA 8 -1.986 0.818 -2.181
62 HB1 ALA 8 HB1 ALA 8 -0.133 -0.191 -3.445
63 HB2 ALA 8 HB2 ALA 8 -1.588 -1.182 -3.513
64 HB3 ALA 8 HB3 ALA 8 -0.257 -1.642 -2.452
65 H ALA 9 HN ALA 9 -0.760 -1.606 0.069
66 HA ALA 9 HA ALA 9 -3.142 -3.089 0.333
67 HB1 ALA 9 HB1 ALA 9 -0.886 -2.745 2.307
68 HB2 ALA 9 HB2 ALA 9 -0.957 -3.949 1.020
69 HB3 ALA 9 HB3 ALA 9 -2.115 -4.009 2.350
70 H ARG 10 HN ARG 10 -1.843 -0.315 2.089
71 HA ARG 10 HA ARG 10 -3.838 -0.195 4.068
72 HB2 ARG 10 HB2 ARG 10 -1.669 0.959 4.234
73 HB3 ARG 10 HB1 ARG 10 -2.140 2.024 2.917
74 HG2 ARG 10 HG2 ARG 10 -3.971 2.892 4.280
75 HG3 ARG 10 HG1 ARG 10 -3.475 1.819 5.591
76 HD2 ARG 10 HD2 ARG 10 -1.307 2.940 5.692
77 HD3 ARG 10 HD1 ARG 10 -1.792 4.002 4.371
78 HE ARG 10 HE ARG 10 -3.721 4.316 6.290
79 HH11 ARG 10 HH11 ARG 10 -0.245 4.730 6.154
80 HH12 ARG 10 HH12 ARG 10 -0.216 5.990 7.338
81 HH21 ARG 10 HH21 ARG 10 -3.691 5.984 7.870
82 HH22 ARG 10 HH22 ARG 10 -2.183 6.703 8.316
83 H ALA 11 HN ALA 11 -3.518 1.280 0.886
84 HA ALA 11 HA ALA 11 -5.819 2.909 1.019
85 HB1 ALA 11 HB1 ALA 11 -4.449 1.783 -1.420
86 HB2 ALA 11 HB2 ALA 11 -3.981 3.256 -0.572
87 HB3 ALA 11 HB3 ALA 11 -5.545 3.164 -1.378
88 H ALA 12 HN ALA 12 -5.331 -0.433 0.069
89 HA ALA 12 HA ALA 12 -8.015 -0.677 -0.985
90 HB1 ALA 12 HB1 ALA 12 -5.941 -2.814 -0.514
91 HB2 ALA 12 HB2 ALA 12 -6.160 -1.911 -2.013
92 HB3 ALA 12 HB3 ALA 12 -7.432 -2.990 -1.439
93 H DAL 13 HN DAL 13 -6.263 -1.617 1.923
94 HA DAL 13 HA DAL 13 -8.846 -2.355 3.130
95 HB1 DAL 13 HB1 DAL 13 -7.750 -0.417 4.163
96 HB2 DAL 13 HB2 DAL 13 -6.327 -1.404 4.498
97 HB3 DAL 13 HB3 DAL 13 -7.862 -1.773 5.284
98 H CYS 14 HN CYS 14 -5.413 -3.203 3.051
99 HA CYS 14 HA CYS 14 -6.139 -5.937 3.862
100 HB2 CYS 14 HB2 CYS 14 -3.657 -5.575 2.320
101 HB3 CYS 14 HB1 CYS 14 -4.898 -6.811 2.181
102 HN1 NH2 15 HN1 NH2 15 -4.479 -4.866 6.621
103 HN2 NH2 15 HN2 NH2 15 -5.382 -6.191 5.984
104 HB11 B0I 101 HB12 B0I 15 1.170 -7.442 2.743
105 H1 B0I 101 HB11 B0I 15 2.808 -7.883 2.279
106 HD1 B0I 101 HD1 B0I 15 -0.127 -6.030 1.138
107 HD2 B0I 101 HD2 B0I 15 3.380 -8.111 0.032
108 HE2 B0I 101 HE2 B0I 15 2.732 -7.986 -2.339
109 HZ1 B0I 101 HZ1 B0I 15 0.634 -6.870 -2.976
110 H2 B0I 101 HB21 B0I 15 -4.574 -7.026 -0.074
111 HB21 B0I 101 HB22 B0I 15 -5.469 -6.115 -1.290
112 HD3 B0I 101 HD3 B0I 15 -2.259 -7.014 -0.070
113 HD4 B0I 101 HD4 B0I 15 -4.355 -4.031 -2.254
114 HE4 B0I 101 HE4 B0I 15 -2.237 -3.251 -3.230
115 HZ2 B0I 101 HZ2 B0I 15 -0.123 -4.357 -2.623
Start of MODEL 5
1 HA1 H00 1 HA1 H00 1 7.416 -6.836 1.413
2 HA2 H00 1 HA2 H00 1 6.456 -6.567 -0.042
3 HB1 H00 1 HB1 H00 1 5.659 -5.787 2.766
4 HB2 H00 1 HB2 H00 1 5.046 -7.181 1.875
5 HG1 H00 1 HG1 H00 1 4.414 -5.390 0.080
6 HG2 H00 1 HG2 H00 1 4.518 -4.272 1.443
7 H THR 2 HN THR 2 6.934 -4.802 -1.150
8 HA THR 2 HA THR 2 8.751 -2.852 -0.137
9 HB THR 2 HB THR 2 8.167 -1.672 -2.352
10 HG1 THR 2 HG1 THR 2 7.098 -4.152 -3.139
11 HG21 THR 2 HG21 THR 2 9.468 -3.292 -3.675
12 HG22 THR 2 HG22 THR 2 9.244 -4.493 -2.404
13 HG23 THR 2 HG23 THR 2 10.173 -3.031 -2.081
14 HA PRO 3 HA PRO 3 6.133 0.199 1.705
15 HB2 PRO 3 HB2 PRO 3 7.093 2.474 0.376
16 HB3 PRO 3 HB1 PRO 3 7.749 1.797 1.870
17 HG2 PRO 3 HG2 PRO 3 8.678 1.445 -0.943
18 HG3 PRO 3 HG1 PRO 3 9.631 1.588 0.547
19 HD2 PRO 3 HD2 PRO 3 9.288 -0.773 -0.639
20 HD3 PRO 3 HD1 PRO 3 9.269 -0.633 1.133
21 H ARG 4 HN ARG 4 6.582 0.357 -1.792
22 HA ARG 4 HA ARG 4 4.381 1.945 -2.474
23 HB2 ARG 4 HB2 ARG 4 5.414 -0.382 -4.102
24 HB3 ARG 4 HB1 ARG 4 4.605 1.059 -4.698
25 HG2 ARG 4 HG2 ARG 4 6.533 2.412 -4.007
26 HG3 ARG 4 HG1 ARG 4 7.340 0.949 -3.444
27 HD2 ARG 4 HD2 ARG 4 8.207 1.442 -5.607
28 HD3 ARG 4 HD1 ARG 4 7.141 0.050 -5.778
29 HE ARG 4 HE ARG 4 5.635 2.343 -6.273
30 HH11 ARG 4 HH11 ARG 4 8.278 0.553 -7.729
31 HH12 ARG 4 HH12 ARG 4 7.960 1.121 -9.330
32 HH21 ARG 4 HH21 ARG 4 5.206 3.104 -8.395
33 HH22 ARG 4 HH22 ARG 4 6.211 2.599 -9.710
34 H GLN 5 HN GLN 5 4.673 -1.573 -2.178
35 HA GLN 5 HA GLN 5 1.967 -2.154 -2.775
36 HB2 GLN 5 HB2 GLN 5 4.057 -3.758 -1.303
37 HB3 GLN 5 HB1 GLN 5 2.490 -4.387 -1.807
38 HG2 GLN 5 HG2 GLN 5 3.051 -4.102 -4.111
39 HG3 GLN 5 HG1 GLN 5 4.541 -3.258 -3.689
40 HE21 GLN 5 HE21 GLN 5 4.137 -5.657 -5.278
41 HE22 GLN 5 HE22 GLN 5 5.074 -6.901 -4.518
42 H ALA 6 HN ALA 6 3.720 -1.524 0.205
43 HA ALA 6 HA ALA 6 1.694 -2.270 2.010
44 HB1 ALA 6 HB1 ALA 6 3.842 -0.178 2.364
45 HB2 ALA 6 HB2 ALA 6 4.021 -1.903 2.690
46 HB3 ALA 6 HB3 ALA 6 2.906 -0.933 3.655
47 H ARG 7 HN ARG 7 2.448 0.826 0.463
48 HA ARG 7 HA ARG 7 0.430 2.359 1.711
49 HB2 ARG 7 HB2 ARG 7 1.611 2.707 -1.053
50 HB3 ARG 7 HB1 ARG 7 0.728 3.927 -0.148
51 HG2 ARG 7 HG2 ARG 7 2.469 4.052 1.493
52 HG3 ARG 7 HG1 ARG 7 3.306 2.687 0.742
53 HD2 ARG 7 HD2 ARG 7 3.564 4.038 -1.317
54 HD3 ARG 7 HD1 ARG 7 2.835 5.405 -0.477
55 HE ARG 7 HE ARG 7 4.889 4.697 1.138
56 HH11 ARG 7 HH11 ARG 7 4.674 5.475 -2.284
57 HH12 ARG 7 HH12 ARG 7 6.278 6.109 -2.380
58 HH21 ARG 7 HH21 ARG 7 7.032 5.543 1.012
59 HH22 ARG 7 HH22 ARG 7 7.617 6.161 -0.493
60 H ALA 8 HN ALA 8 0.526 0.455 -1.226
61 HA ALA 8 HA ALA 8 -2.070 1.036 -2.151
62 HB1 ALA 8 HB1 ALA 8 -0.306 0.040 -3.539
63 HB2 ALA 8 HB2 ALA 8 -1.795 -0.903 -3.580
64 HB3 ALA 8 HB3 ALA 8 -0.430 -1.453 -2.608
65 H ALA 9 HN ALA 9 -0.802 -1.536 -0.081
66 HA ALA 9 HA ALA 9 -3.180 -2.994 0.218
67 HB1 ALA 9 HB1 ALA 9 -2.111 -3.999 2.168
68 HB2 ALA 9 HB2 ALA 9 -0.883 -2.733 2.159
69 HB3 ALA 9 HB3 ALA 9 -0.979 -3.881 0.822
70 H ARG 10 HN ARG 10 -1.837 -0.294 2.060
71 HA ARG 10 HA ARG 10 -3.862 -0.274 4.049
72 HB2 ARG 10 HB2 ARG 10 -2.038 1.943 3.106
73 HB3 ARG 10 HB1 ARG 10 -3.062 2.030 4.533
74 HG2 ARG 10 HG2 ARG 10 -1.841 0.181 5.538
75 HG3 ARG 10 HG1 ARG 10 -0.829 0.060 4.097
76 HD2 ARG 10 HD2 ARG 10 -0.086 2.391 4.483
77 HD3 ARG 10 HD1 ARG 10 -1.017 2.403 5.980
78 HE ARG 10 HE ARG 10 0.646 0.206 6.122
79 HH11 ARG 10 HH11 ARG 10 1.004 3.689 5.917
80 HH12 ARG 10 HH12 ARG 10 2.542 3.706 6.705
81 HH21 ARG 10 HH21 ARG 10 2.657 0.220 7.170
82 HH22 ARG 10 HH22 ARG 10 3.492 1.717 7.429
83 H ALA 11 HN ALA 11 -3.616 1.100 0.860
84 HA ALA 11 HA ALA 11 -5.810 2.874 1.053
85 HB1 ALA 11 HB1 ALA 11 -4.667 1.531 -1.396
86 HB2 ALA 11 HB2 ALA 11 -4.121 3.062 -0.711
87 HB3 ALA 11 HB3 ALA 11 -5.745 2.928 -1.388
88 H ALA 12 HN ALA 12 -5.517 -0.464 -0.105
89 HA ALA 12 HA ALA 12 -8.316 -0.689 -0.698
90 HB1 ALA 12 HB1 ALA 12 -7.830 -3.027 -1.173
91 HB2 ALA 12 HB2 ALA 12 -6.230 -2.855 -0.453
92 HB3 ALA 12 HB3 ALA 12 -6.630 -1.978 -1.929
93 H DAL 13 HN DAL 13 -6.248 -1.485 2.005
94 HA DAL 13 HA DAL 13 -8.644 -2.015 3.606
95 HB1 DAL 13 HB1 DAL 13 -7.158 -0.223 4.369
96 HB2 DAL 13 HB2 DAL 13 -5.833 -1.380 4.493
97 HB3 DAL 13 HB3 DAL 13 -7.242 -1.539 5.539
98 H CYS 14 HN CYS 14 -5.739 -3.492 2.424
99 HA CYS 14 HA CYS 14 -6.593 -6.033 3.537
100 HB2 CYS 14 HB2 CYS 14 -4.189 -6.371 2.116
101 HB3 CYS 14 HB1 CYS 14 -5.813 -6.779 1.583
102 HN1 NH2 15 HN1 NH2 15 -2.936 -5.730 3.469
103 HN2 NH2 15 HN2 NH2 15 -3.094 -4.338 4.477
104 HB11 B0I 101 HB12 B0I 15 1.884 -7.999 1.439
105 H1 B0I 101 HB11 B0I 15 3.464 -7.786 0.692
106 HD1 B0I 101 HD1 B0I 15 0.273 -6.041 0.204
107 HD2 B0I 101 HD2 B0I 15 3.330 -8.406 -1.512
108 HE2 B0I 101 HE2 B0I 15 2.272 -8.207 -3.725
109 HZ1 B0I 101 HZ1 B0I 15 0.194 -6.912 -3.976
110 H2 B0I 101 HB21 B0I 15 -4.491 -6.806 -0.437
111 HB21 B0I 101 HB22 B0I 15 -5.470 -5.781 -1.487
112 HD3 B0I 101 HD3 B0I 15 -2.199 -6.946 -0.751
113 HD4 B0I 101 HD4 B0I 15 -4.337 -3.672 -2.426
114 HE4 B0I 101 HE4 B0I 15 -2.309 -2.949 -3.608
115 HZ2 B0I 101 HZ2 B0I 15 -0.217 -4.224 -3.364
Start of MODEL 6
1 HA1 H00 1 HA1 H00 1 7.260 -6.868 1.451
2 HA2 H00 1 HA2 H00 1 6.102 -6.507 0.168
3 HB1 H00 1 HB1 H00 1 5.883 -5.488 3.002
4 HB2 H00 1 HB2 H00 1 5.050 -6.923 2.394
5 HG1 H00 1 HG1 H00 1 4.033 -5.447 0.625
6 HG2 H00 1 HG2 H00 1 4.692 -4.067 1.507
7 H THR 2 HN THR 2 6.491 -4.756 -1.029
8 HA THR 2 HA THR 2 8.667 -3.008 -0.307
9 HB THR 2 HB THR 2 8.293 -1.967 -2.502
10 HG1 THR 2 HG1 THR 2 6.509 -3.437 -3.670
11 HG21 THR 2 HG21 THR 2 8.122 -4.983 -2.633
12 HG22 THR 2 HG22 THR 2 9.599 -4.046 -2.409
13 HG23 THR 2 HG23 THR 2 8.700 -3.926 -3.920
14 HA PRO 3 HA PRO 3 6.488 0.395 1.514
15 HB2 PRO 3 HB2 PRO 3 7.641 2.146 -0.610
16 HB3 PRO 3 HB1 PRO 3 7.702 2.326 1.150
17 HG2 PRO 3 HG2 PRO 3 9.848 1.511 -0.177
18 HG3 PRO 3 HG1 PRO 3 9.419 0.777 1.379
19 HD2 PRO 3 HD2 PRO 3 9.051 -0.297 -1.386
20 HD3 PRO 3 HD1 PRO 3 9.526 -1.145 0.101
21 H ARG 4 HN ARG 4 6.487 0.307 -2.014
22 HA ARG 4 HA ARG 4 4.191 1.900 -2.421
23 HB2 ARG 4 HB2 ARG 4 5.344 -0.265 -4.180
24 HB3 ARG 4 HB1 ARG 4 4.196 0.965 -4.689
25 HG2 ARG 4 HG2 ARG 4 5.846 2.702 -4.208
26 HG3 ARG 4 HG1 ARG 4 6.972 1.445 -3.680
27 HD2 ARG 4 HD2 ARG 4 7.117 0.541 -5.881
28 HD3 ARG 4 HD1 ARG 4 5.789 1.553 -6.450
29 HE ARG 4 HE ARG 4 7.451 3.441 -5.783
30 HH11 ARG 4 HH11 ARG 4 8.272 0.402 -7.341
31 HH12 ARG 4 HH12 ARG 4 9.649 1.057 -8.155
32 HH21 ARG 4 HH21 ARG 4 9.262 4.301 -6.873
33 HH22 ARG 4 HH22 ARG 4 10.214 3.276 -7.895
34 H GLN 5 HN GLN 5 4.667 -1.596 -2.241
35 HA GLN 5 HA GLN 5 1.992 -2.363 -2.651
36 HB2 GLN 5 HB2 GLN 5 4.269 -3.686 -1.200
37 HB3 GLN 5 HB1 GLN 5 2.677 -4.428 -1.293
38 HG2 GLN 5 HG2 GLN 5 2.815 -4.523 -3.694
39 HG3 GLN 5 HG1 GLN 5 4.346 -3.645 -3.670
40 HE21 GLN 5 HE21 GLN 5 3.661 -6.326 -4.678
41 HE22 GLN 5 HE22 GLN 5 4.750 -7.407 -3.874
42 H ALA 6 HN ALA 6 3.756 -1.643 0.330
43 HA ALA 6 HA ALA 6 1.721 -2.290 2.140
44 HB1 ALA 6 HB1 ALA 6 3.888 -0.217 2.436
45 HB2 ALA 6 HB2 ALA 6 4.036 -1.933 2.816
46 HB3 ALA 6 HB3 ALA 6 2.939 -0.914 3.748
47 H ARG 7 HN ARG 7 2.429 0.766 0.490
48 HA ARG 7 HA ARG 7 0.425 2.295 1.797
49 HB2 ARG 7 HB2 ARG 7 1.631 2.699 -0.946
50 HB3 ARG 7 HB1 ARG 7 0.714 3.895 -0.043
51 HG2 ARG 7 HG2 ARG 7 2.415 3.940 1.674
52 HG3 ARG 7 HG1 ARG 7 3.309 2.678 0.817
53 HD2 ARG 7 HD2 ARG 7 3.594 4.175 -1.088
54 HD3 ARG 7 HD1 ARG 7 2.697 5.434 -0.241
55 HE ARG 7 HE ARG 7 4.851 4.589 1.355
56 HH11 ARG 7 HH11 ARG 7 4.222 6.413 -1.572
57 HH12 ARG 7 HH12 ARG 7 5.648 7.379 -1.419
58 HH21 ARG 7 HH21 ARG 7 6.742 5.851 1.545
59 HH22 ARG 7 HH22 ARG 7 7.093 7.046 0.345
60 H ALA 8 HN ALA 8 0.502 0.446 -1.176
61 HA ALA 8 HA ALA 8 -2.099 1.068 -2.075
62 HB1 ALA 8 HB1 ALA 8 -1.875 -0.890 -3.513
63 HB2 ALA 8 HB2 ALA 8 -0.479 -1.428 -2.580
64 HB3 ALA 8 HB3 ALA 8 -0.392 0.063 -3.516
65 H ALA 9 HN ALA 9 -0.853 -1.537 -0.029
66 HA ALA 9 HA ALA 9 -3.279 -2.926 0.310
67 HB1 ALA 9 HB1 ALA 9 -0.912 -2.752 2.175
68 HB2 ALA 9 HB2 ALA 9 -1.113 -3.909 0.860
69 HB3 ALA 9 HB3 ALA 9 -2.196 -3.958 2.251
70 H ARG 10 HN ARG 10 -1.825 -0.217 2.007
71 HA ARG 10 HA ARG 10 -3.571 -0.043 4.181
72 HB2 ARG 10 HB2 ARG 10 -1.442 1.183 3.996
73 HB3 ARG 10 HB1 ARG 10 -2.117 2.156 2.700
74 HG2 ARG 10 HG2 ARG 10 -3.820 2.991 4.308
75 HG3 ARG 10 HG1 ARG 10 -2.959 2.112 5.574
76 HD2 ARG 10 HD2 ARG 10 -2.298 4.475 5.514
77 HD3 ARG 10 HD1 ARG 10 -0.944 3.413 5.130
78 HE ARG 10 HE ARG 10 -2.128 4.111 2.719
79 HH11 ARG 10 HH11 ARG 10 -0.493 5.784 5.340
80 HH12 ARG 10 HH12 ARG 10 0.124 7.038 4.320
81 HH21 ARG 10 HH21 ARG 10 -1.297 5.759 1.371
82 HH22 ARG 10 HH22 ARG 10 -0.340 7.027 2.058
83 H ALA 11 HN ALA 11 -3.677 1.453 0.970
84 HA ALA 11 HA ALA 11 -6.081 2.887 1.367
85 HB1 ALA 11 HB1 ALA 11 -4.467 3.463 -0.378
86 HB2 ALA 11 HB2 ALA 11 -6.072 3.183 -1.054
87 HB3 ALA 11 HB3 ALA 11 -4.822 1.948 -1.205
88 H ALA 12 HN ALA 12 -5.390 -0.243 -0.155
89 HA ALA 12 HA ALA 12 -8.060 -0.742 -0.948
90 HB1 ALA 12 HB1 ALA 12 -7.315 -2.983 -1.460
91 HB2 ALA 12 HB2 ALA 12 -5.846 -2.740 -0.516
92 HB3 ALA 12 HB3 ALA 12 -6.108 -1.813 -1.992
93 H DAL 13 HN DAL 13 -6.270 -1.504 1.983
94 HA DAL 13 HA DAL 13 -8.813 -2.360 3.186
95 HB1 DAL 13 HB1 DAL 13 -7.729 -0.420 4.212
96 HB2 DAL 13 HB2 DAL 13 -6.299 -1.398 4.542
97 HB3 DAL 13 HB3 DAL 13 -7.830 -1.780 5.329
98 H CYS 14 HN CYS 14 -5.615 -3.427 2.436
99 HA CYS 14 HA CYS 14 -6.310 -6.091 3.393
100 HB2 CYS 14 HB2 CYS 14 -3.732 -5.729 2.038
101 HB3 CYS 14 HB1 CYS 14 -5.011 -6.896 1.736
102 HN1 NH2 15 HN1 NH2 15 -4.743 -6.636 5.879
103 HN2 NH2 15 HN2 NH2 15 -5.793 -5.269 5.872
104 HB11 B0I 101 HB12 B0I 15 1.431 -6.916 3.105
105 H1 B0I 101 HB11 B0I 15 3.045 -7.450 2.655
106 HD1 B0I 101 HD1 B0I 15 0.213 -5.633 1.195
107 HD2 B0I 101 HD2 B0I 15 3.308 -8.451 0.601
108 HE2 B0I 101 HE2 B0I 15 2.524 -8.858 -1.697
109 HZ1 B0I 101 HZ1 B0I 15 0.561 -7.638 -2.556
110 H2 B0I 101 HB21 B0I 15 -4.546 -6.999 -0.489
111 HB21 B0I 101 HB22 B0I 15 -5.247 -5.949 -1.721
112 HD3 B0I 101 HD3 B0I 15 -2.241 -7.092 -0.159
113 HD4 B0I 101 HD4 B0I 15 -3.908 -3.954 -2.495
114 HE4 B0I 101 HE4 B0I 15 -1.653 -3.263 -3.183
115 HZ2 B0I 101 HZ2 B0I 15 0.316 -4.490 -2.360
Start of MODEL 7
1 HA1 H00 1 HA1 H00 1 4.236 -7.379 -0.838
2 HA2 H00 1 HA2 H00 1 3.614 -5.884 -1.543
3 HB1 H00 1 HB1 H00 1 2.924 -6.835 1.237
4 HB2 H00 1 HB2 H00 1 1.948 -7.201 -0.188
5 HG1 H00 1 HG1 H00 1 1.948 -4.653 -0.571
6 HG2 H00 1 HG2 H00 1 2.457 -4.552 1.116
7 H THR 2 HN THR 2 4.928 -4.218 -1.339
8 HA THR 2 HA THR 2 7.068 -4.260 0.599
9 HB THR 2 HB THR 2 7.773 -2.137 -0.473
10 HG1 THR 2 HG1 THR 2 5.943 -2.301 -2.517
11 HG21 THR 2 HG21 THR 2 8.497 -4.255 -1.469
12 HG22 THR 2 HG22 THR 2 8.233 -3.035 -2.713
13 HG23 THR 2 HG23 THR 2 7.033 -4.300 -2.451
14 HA PRO 3 HA PRO 3 5.351 -1.800 3.860
15 HB2 PRO 3 HB2 PRO 3 7.227 0.290 3.953
16 HB3 PRO 3 HB1 PRO 3 7.327 -1.237 4.839
17 HG2 PRO 3 HG2 PRO 3 8.622 -0.443 2.269
18 HG3 PRO 3 HG1 PRO 3 9.260 -1.445 3.587
19 HD2 PRO 3 HD2 PRO 3 8.412 -2.551 1.322
20 HD3 PRO 3 HD1 PRO 3 8.085 -3.325 2.885
21 H ARG 4 HN ARG 4 6.392 -0.108 0.955
22 HA ARG 4 HA ARG 4 4.856 2.250 1.413
23 HB2 ARG 4 HB2 ARG 4 5.891 1.189 -1.220
24 HB3 ARG 4 HB1 ARG 4 5.418 2.845 -0.861
25 HG2 ARG 4 HG2 ARG 4 7.252 2.949 0.800
26 HG3 ARG 4 HG1 ARG 4 7.752 1.341 0.272
27 HD2 ARG 4 HD2 ARG 4 8.121 2.184 -1.983
28 HD3 ARG 4 HD1 ARG 4 7.576 3.784 -1.486
29 HE ARG 4 HE ARG 4 9.816 2.702 0.000
30 HH11 ARG 4 HH11 ARG 4 8.766 4.767 -2.634
31 HH12 ARG 4 HH12 ARG 4 10.272 5.602 -2.749
32 HH21 ARG 4 HH21 ARG 4 11.811 3.820 -0.143
33 HH22 ARG 4 HH22 ARG 4 12.011 5.069 -1.322
34 H GLN 5 HN GLN 5 4.410 -0.639 -0.575
35 HA GLN 5 HA GLN 5 1.934 0.061 -1.703
36 HB2 GLN 5 HB2 GLN 5 3.191 -2.615 -1.149
37 HB3 GLN 5 HB1 GLN 5 1.653 -2.438 -1.989
38 HG2 GLN 5 HG2 GLN 5 2.684 -1.256 -3.776
39 HG3 GLN 5 HG1 GLN 5 4.211 -1.153 -2.899
40 HE21 GLN 5 HE21 GLN 5 3.585 -2.305 -5.509
41 HE22 GLN 5 HE22 GLN 5 4.104 -3.958 -5.433
42 H ALA 6 HN ALA 6 2.749 -1.456 1.352
43 HA ALA 6 HA ALA 6 0.188 -2.296 2.120
44 HB1 ALA 6 HB1 ALA 6 1.045 -2.270 4.401
45 HB2 ALA 6 HB2 ALA 6 2.417 -1.288 3.888
46 HB3 ALA 6 HB3 ALA 6 2.247 -2.941 3.297
47 H ARG 7 HN ARG 7 1.840 0.789 2.499
48 HA ARG 7 HA ARG 7 -0.199 2.074 4.003
49 HB2 ARG 7 HB2 ARG 7 1.840 3.380 2.195
50 HB3 ARG 7 HB1 ARG 7 0.994 4.120 3.545
51 HG2 ARG 7 HG2 ARG 7 2.185 2.716 5.108
52 HG3 ARG 7 HG1 ARG 7 2.967 1.861 3.776
53 HD2 ARG 7 HD2 ARG 7 3.930 4.064 3.058
54 HD3 ARG 7 HD1 ARG 7 3.304 4.749 4.556
55 HE ARG 7 HE ARG 7 4.873 2.465 5.107
56 HH11 ARG 7 HH11 ARG 7 5.165 5.827 4.143
57 HH12 ARG 7 HH12 ARG 7 6.760 6.014 4.775
58 HH21 ARG 7 HH21 ARG 7 6.988 2.700 5.955
59 HH22 ARG 7 HH22 ARG 7 7.800 4.223 5.826
60 H ALA 8 HN ALA 8 0.588 1.867 0.580
61 HA ALA 8 HA ALA 8 -1.365 3.681 -0.345
62 HB1 ALA 8 HB1 ALA 8 0.573 3.006 -1.684
63 HB2 ALA 8 HB2 ALA 8 -0.941 2.733 -2.548
64 HB3 ALA 8 HB3 ALA 8 -0.089 1.376 -1.812
65 H ALA 9 HN ALA 9 -1.379 0.163 0.040
66 HA ALA 9 HA ALA 9 -3.904 -0.329 -1.082
67 HB1 ALA 9 HB1 ALA 9 -3.805 -2.471 0.057
68 HB2 ALA 9 HB2 ALA 9 -2.504 -1.880 1.091
69 HB3 ALA 9 HB3 ALA 9 -2.235 -2.072 -0.641
70 H ARG 10 HN ARG 10 -2.934 0.275 2.272
71 HA ARG 10 HA ARG 10 -5.556 0.016 3.318
72 HB2 ARG 10 HB2 ARG 10 -3.043 1.254 4.416
73 HB3 ARG 10 HB1 ARG 10 -4.554 1.237 5.316
74 HG2 ARG 10 HG2 ARG 10 -4.591 -1.177 5.283
75 HG3 ARG 10 HG1 ARG 10 -3.139 -1.211 4.284
76 HD2 ARG 10 HD2 ARG 10 -1.828 -0.275 6.048
77 HD3 ARG 10 HD1 ARG 10 -3.262 0.019 7.031
78 HE ARG 10 HE ARG 10 -3.473 -2.544 6.887
79 HH11 ARG 10 HH11 ARG 10 -0.444 -0.789 7.080
80 HH12 ARG 10 HH12 ARG 10 0.387 -2.054 7.915
81 HH21 ARG 10 HH21 ARG 10 -2.375 -4.232 7.985
82 HH22 ARG 10 HH22 ARG 10 -0.715 -4.024 8.430
83 H ALA 11 HN ALA 11 -3.757 2.685 1.982
84 HA ALA 11 HA ALA 11 -5.498 4.749 2.827
85 HB1 ALA 11 HB1 ALA 11 -3.682 4.642 0.423
86 HB2 ALA 11 HB2 ALA 11 -3.239 5.206 2.035
87 HB3 ALA 11 HB3 ALA 11 -4.429 6.095 1.084
88 H ALA 12 HN ALA 12 -5.380 2.713 -0.058
89 HA ALA 12 HA ALA 12 -7.586 4.028 -1.325
90 HB1 ALA 12 HB1 ALA 12 -7.428 2.267 -2.997
91 HB2 ALA 12 HB2 ALA 12 -6.336 1.355 -1.955
92 HB3 ALA 12 HB3 ALA 12 -5.828 2.906 -2.621
93 H DAL 13 HN DAL 13 -7.180 1.133 0.639
94 HA DAL 13 HA DAL 13 -10.117 0.892 0.720
95 HB1 DAL 13 HB1 DAL 13 -8.157 0.267 2.923
96 HB2 DAL 13 HB2 DAL 13 -9.910 0.107 3.014
97 HB3 DAL 13 HB3 DAL 13 -9.179 1.701 2.829
98 H CYS 14 HN CYS 14 -7.258 -0.637 -0.154
99 HA CYS 14 HA CYS 14 -8.626 -3.056 -0.830
100 HB2 CYS 14 HB2 CYS 14 -5.681 -2.990 -0.982
101 HB3 CYS 14 HB1 CYS 14 -6.863 -3.453 -2.198
102 HN1 NH2 15 HN1 NH2 15 -8.092 -4.905 2.026
103 HN2 NH2 15 HN2 NH2 15 -9.215 -3.787 1.343
104 HB11 B0I 101 HB12 B0I 15 -1.598 -6.214 -0.355
105 H1 B0I 101 HB11 B0I 15 -0.094 -7.061 -0.681
106 HD1 B0I 101 HD1 B0I 15 -1.904 -3.959 -1.300
107 HD2 B0I 101 HD2 B0I 15 1.228 -6.512 -2.543
108 HE2 B0I 101 HE2 B0I 15 1.498 -5.207 -4.608
109 HZ1 B0I 101 HZ1 B0I 15 0.053 -3.255 -5.023
110 H2 B0I 101 HB21 B0I 15 -5.722 -2.706 -3.958
111 HB21 B0I 101 HB22 B0I 15 -5.892 -1.080 -4.624
112 HD3 B0I 101 HD3 B0I 15 -3.632 -3.535 -3.369
113 HD4 B0I 101 HD4 B0I 15 -4.117 0.635 -4.047
114 HE4 B0I 101 HE4 B0I 15 -1.682 0.946 -3.923
115 HZ2 B0I 101 HZ2 B0I 15 -0.213 -0.994 -3.519
Start of MODEL 8
1 HA1 H00 1 HA1 H00 1 4.395 -7.455 -0.556
2 HA2 H00 1 HA2 H00 1 4.038 -6.046 -1.560
3 HB1 H00 1 HB1 H00 1 2.645 -6.666 1.046
4 HB2 H00 1 HB2 H00 1 2.021 -7.128 -0.540
5 HG1 H00 1 HG1 H00 1 2.175 -4.680 -1.163
6 HG2 H00 1 HG2 H00 1 2.455 -4.358 0.550
7 H THR 2 HN THR 2 5.356 -4.392 -1.233
8 HA THR 2 HA THR 2 7.038 -4.255 1.084
9 HB THR 2 HB THR 2 7.751 -2.055 -0.036
10 HG1 THR 2 HG1 THR 2 6.974 -2.586 -2.470
11 HG21 THR 2 HG21 THR 2 9.007 -4.160 -0.258
12 HG22 THR 2 HG22 THR 2 9.044 -3.227 -1.753
13 HG23 THR 2 HG23 THR 2 7.979 -4.625 -1.613
14 HA PRO 3 HA PRO 3 4.858 -1.605 3.842
15 HB2 PRO 3 HB2 PRO 3 6.708 0.561 3.922
16 HB3 PRO 3 HB1 PRO 3 6.555 -0.768 5.074
17 HG2 PRO 3 HG2 PRO 3 8.475 -0.406 2.864
18 HG3 PRO 3 HG1 PRO 3 8.623 -1.368 4.340
19 HD2 PRO 3 HD2 PRO 3 8.258 -2.473 1.895
20 HD3 PRO 3 HD1 PRO 3 7.650 -3.212 3.387
21 H ARG 4 HN ARG 4 6.377 0.173 1.128
22 HA ARG 4 HA ARG 4 4.651 2.380 1.191
23 HB2 ARG 4 HB2 ARG 4 5.349 2.849 -1.105
24 HB3 ARG 4 HB1 ARG 4 6.728 2.391 -0.122
25 HG2 ARG 4 HG2 ARG 4 6.733 0.172 -1.113
26 HG3 ARG 4 HG1 ARG 4 5.279 0.566 -2.029
27 HD2 ARG 4 HD2 ARG 4 6.513 2.349 -3.187
28 HD3 ARG 4 HD1 ARG 4 7.968 1.906 -2.296
29 HE ARG 4 HE ARG 4 7.616 -0.368 -3.416
30 HH11 ARG 4 HH11 ARG 4 6.786 2.703 -4.907
31 HH12 ARG 4 HH12 ARG 4 6.997 2.124 -6.521
32 HH21 ARG 4 HH21 ARG 4 7.902 -1.129 -5.564
33 HH22 ARG 4 HH22 ARG 4 7.636 -0.065 -6.899
34 H GLN 5 HN GLN 5 4.370 -0.667 -0.597
35 HA GLN 5 HA GLN 5 1.951 0.027 -1.902
36 HB2 GLN 5 HB2 GLN 5 3.306 -2.613 -1.401
37 HB3 GLN 5 HB1 GLN 5 1.795 -2.472 -2.295
38 HG2 GLN 5 HG2 GLN 5 2.876 -1.064 -3.943
39 HG3 GLN 5 HG1 GLN 5 4.383 -1.126 -3.032
40 HE21 GLN 5 HE21 GLN 5 3.708 -1.974 -5.765
41 HE22 GLN 5 HE22 GLN 5 4.171 -3.645 -5.860
42 H ALA 6 HN ALA 6 2.711 -1.512 1.143
43 HA ALA 6 HA ALA 6 0.111 -2.447 1.735
44 HB1 ALA 6 HB1 ALA 6 0.902 -2.637 4.032
45 HB2 ALA 6 HB2 ALA 6 2.306 -1.644 3.643
46 HB3 ALA 6 HB3 ALA 6 2.120 -3.235 2.906
47 H ARG 7 HN ARG 7 1.801 0.567 2.482
48 HA ARG 7 HA ARG 7 -0.326 1.740 3.963
49 HB2 ARG 7 HB2 ARG 7 1.903 3.118 2.452
50 HB3 ARG 7 HB1 ARG 7 0.911 3.831 3.718
51 HG2 ARG 7 HG2 ARG 7 1.847 2.363 5.359
52 HG3 ARG 7 HG1 ARG 7 2.709 1.466 4.106
53 HD2 ARG 7 HD2 ARG 7 3.962 3.540 3.564
54 HD3 ARG 7 HD1 ARG 7 3.178 4.327 4.934
55 HE ARG 7 HE ARG 7 4.283 2.091 6.014
56 HH11 ARG 7 HH11 ARG 7 5.571 4.744 4.109
57 HH12 ARG 7 HH12 ARG 7 7.152 4.639 4.805
58 HH21 ARG 7 HH21 ARG 7 6.377 1.960 6.932
59 HH22 ARG 7 HH22 ARG 7 7.611 3.058 6.410
60 H ALA 8 HN ALA 8 0.674 1.824 0.603
61 HA ALA 8 HA ALA 8 -1.200 3.708 -0.324
62 HB1 ALA 8 HB1 ALA 8 0.749 2.976 -1.632
63 HB2 ALA 8 HB2 ALA 8 -0.752 2.821 -2.543
64 HB3 ALA 8 HB3 ALA 8 0.004 1.392 -1.838
65 H ALA 9 HN ALA 9 -1.366 0.201 0.026
66 HA ALA 9 HA ALA 9 -3.930 -0.097 -1.137
67 HB1 ALA 9 HB1 ALA 9 -2.380 -1.959 -0.929
68 HB2 ALA 9 HB2 ALA 9 -3.907 -2.324 -0.123
69 HB3 ALA 9 HB3 ALA 9 -2.491 -1.872 0.827
70 H ARG 10 HN ARG 10 -2.815 0.336 2.200
71 HA ARG 10 HA ARG 10 -5.322 0.058 3.439
72 HB2 ARG 10 HB2 ARG 10 -3.127 -0.008 4.609
73 HB3 ARG 10 HB1 ARG 10 -2.972 1.724 4.349
74 HG2 ARG 10 HG2 ARG 10 -5.070 2.041 5.649
75 HG3 ARG 10 HG1 ARG 10 -5.039 0.310 5.999
76 HD2 ARG 10 HD2 ARG 10 -4.074 1.570 7.845
77 HD3 ARG 10 HD1 ARG 10 -2.848 0.575 7.063
78 HE ARG 10 HE ARG 10 -3.001 3.266 6.059
79 HH11 ARG 10 HH11 ARG 10 -1.557 1.186 8.492
80 HH12 ARG 10 HH12 ARG 10 -0.177 2.207 8.724
81 HH21 ARG 10 HH21 ARG 10 -1.181 4.617 6.368
82 HH22 ARG 10 HH22 ARG 10 0.036 4.167 7.511
83 H ALA 11 HN ALA 11 -3.656 2.816 2.029
84 HA ALA 11 HA ALA 11 -5.450 4.807 2.914
85 HB1 ALA 11 HB1 ALA 11 -4.426 6.225 1.213
86 HB2 ALA 11 HB2 ALA 11 -3.668 4.810 0.481
87 HB3 ALA 11 HB3 ALA 11 -3.200 5.320 2.101
88 H ALA 12 HN ALA 12 -5.397 2.735 0.073
89 HA ALA 12 HA ALA 12 -7.634 4.078 -1.141
90 HB1 ALA 12 HB1 ALA 12 -7.516 2.321 -2.833
91 HB2 ALA 12 HB2 ALA 12 -6.328 1.456 -1.856
92 HB3 ALA 12 HB3 ALA 12 -5.934 3.035 -2.533
93 H DAL 13 HN DAL 13 -7.125 1.135 0.734
94 HA DAL 13 HA DAL 13 -10.054 0.887 0.933
95 HB1 DAL 13 HB1 DAL 13 -8.981 1.494 3.038
96 HB2 DAL 13 HB2 DAL 13 -7.971 0.051 2.942
97 HB3 DAL 13 HB3 DAL 13 -9.717 -0.106 3.128
98 H CYS 14 HN CYS 14 -7.131 -0.725 0.073
99 HA CYS 14 HA CYS 14 -8.693 -3.062 -0.707
100 HB2 CYS 14 HB2 CYS 14 -5.890 -3.117 -1.465
101 HB3 CYS 14 HB1 CYS 14 -7.326 -3.211 -2.473
102 HN1 NH2 15 HN1 NH2 15 -5.559 -2.915 1.608
103 HN2 NH2 15 HN2 NH2 15 -5.197 -4.097 0.407
104 HB11 B0I 101 HB12 B0I 15 -1.401 -6.144 -1.235
105 H1 B0I 101 HB11 B0I 15 0.232 -6.697 -1.580
106 HD1 B0I 101 HD1 B0I 15 -1.871 -3.715 -1.864
107 HD2 B0I 101 HD2 B0I 15 1.274 -5.999 -3.518
108 HE2 B0I 101 HE2 B0I 15 1.361 -4.504 -5.473
109 HZ1 B0I 101 HZ1 B0I 15 -0.185 -2.593 -5.622
110 H2 B0I 101 HB21 B0I 15 -5.915 -2.398 -4.131
111 HB21 B0I 101 HB22 B0I 15 -6.187 -0.736 -4.655
112 HD3 B0I 101 HD3 B0I 15 -3.750 -3.187 -3.770
113 HD4 B0I 101 HD4 B0I 15 -4.438 1.001 -4.018
114 HE4 B0I 101 HE4 B0I 15 -2.012 1.406 -4.022
115 HZ2 B0I 101 HZ2 B0I 15 -0.450 -0.492 -3.899
Start of MODEL 9
1 HA1 H00 1 HA1 H00 1 3.393 -3.936 7.352
2 HA2 H00 1 HA2 H00 1 3.097 -4.248 5.639
3 HB1 H00 1 HB1 H00 1 2.023 -1.850 7.124
4 HB2 H00 1 HB2 H00 1 1.119 -3.350 6.898
5 HG1 H00 1 HG1 H00 1 1.463 -3.061 4.423
6 HG2 H00 1 HG2 H00 1 2.095 -1.451 4.774
7 H THR 2 HN THR 2 4.715 -3.609 4.380
8 HA THR 2 HA THR 2 6.705 -1.762 5.301
9 HB THR 2 HB THR 2 7.683 -2.132 3.018
10 HG1 THR 2 HG1 THR 2 6.590 -3.961 1.877
11 HG21 THR 2 HG21 THR 2 8.295 -3.593 4.889
12 HG22 THR 2 HG22 THR 2 8.242 -4.497 3.376
13 HG23 THR 2 HG23 THR 2 6.917 -4.634 4.532
14 HA PRO 3 HA PRO 3 5.244 2.090 3.638
15 HB2 PRO 3 HB2 PRO 3 7.470 2.872 2.131
16 HB3 PRO 3 HB1 PRO 3 7.229 3.198 3.851
17 HG2 PRO 3 HG2 PRO 3 8.814 1.039 2.531
18 HG3 PRO 3 HG1 PRO 3 9.175 1.960 4.005
19 HD2 PRO 3 HD2 PRO 3 8.284 -0.553 4.134
20 HD3 PRO 3 HD1 PRO 3 7.750 0.667 5.307
21 H ARG 4 HN ARG 4 6.825 -0.141 1.423
22 HA ARG 4 HA ARG 4 5.856 0.922 -1.008
23 HB2 ARG 4 HB2 ARG 4 6.475 -1.969 -0.379
24 HB3 ARG 4 HB1 ARG 4 6.399 -1.243 -1.976
25 HG2 ARG 4 HG2 ARG 4 8.353 0.107 -1.478
26 HG3 ARG 4 HG1 ARG 4 8.393 -0.556 0.161
27 HD2 ARG 4 HD2 ARG 4 8.760 -2.790 -0.728
28 HD3 ARG 4 HD1 ARG 4 8.655 -2.171 -2.373
29 HE ARG 4 HE ARG 4 10.683 -0.746 -1.165
30 HH11 ARG 4 HH11 ARG 4 10.020 -4.124 -1.828
31 HH12 ARG 4 HH12 ARG 4 11.683 -4.560 -1.989
32 HH21 ARG 4 HH21 ARG 4 12.893 -1.312 -1.398
33 HH22 ARG 4 HH22 ARG 4 13.330 -2.948 -1.757
34 H GLN 5 HN GLN 5 4.686 -1.719 1.036
35 HA GLN 5 HA GLN 5 2.361 -2.231 -0.506
36 HB2 GLN 5 HB2 GLN 5 2.999 -2.933 2.360
37 HB3 GLN 5 HB1 GLN 5 1.615 -3.553 1.462
38 HG2 GLN 5 HG2 GLN 5 3.120 -4.612 -0.135
39 HG3 GLN 5 HG1 GLN 5 4.508 -3.980 0.748
40 HE21 GLN 5 HE21 GLN 5 3.782 -6.721 0.160
41 HE22 GLN 5 HE22 GLN 5 3.646 -7.528 1.686
42 H ALA 6 HN ALA 6 3.009 -0.230 2.311
43 HA ALA 6 HA ALA 6 0.360 0.502 2.892
44 HB1 ALA 6 HB1 ALA 6 2.234 0.935 4.414
45 HB2 ALA 6 HB2 ALA 6 1.329 2.410 4.071
46 HB3 ALA 6 HB3 ALA 6 2.879 2.121 3.280
47 H ARG 7 HN ARG 7 2.780 1.912 0.713
48 HA ARG 7 HA ARG 7 1.280 4.102 -0.124
49 HB2 ARG 7 HB2 ARG 7 3.636 4.034 -0.535
50 HB3 ARG 7 HB1 ARG 7 3.503 2.512 -1.402
51 HG2 ARG 7 HG2 ARG 7 3.855 4.279 -2.969
52 HG3 ARG 7 HG1 ARG 7 2.214 3.637 -3.116
53 HD2 ARG 7 HD2 ARG 7 1.358 5.510 -1.795
54 HD3 ARG 7 HD1 ARG 7 2.991 6.157 -1.653
55 HE ARG 7 HE ARG 7 2.105 5.768 -4.362
56 HH11 ARG 7 HH11 ARG 7 2.210 7.993 -1.652
57 HH12 ARG 7 HH12 ARG 7 1.959 9.398 -2.629
58 HH21 ARG 7 HH21 ARG 7 1.781 7.630 -5.664
59 HH22 ARG 7 HH22 ARG 7 1.727 9.189 -4.924
60 H ALA 8 HN ALA 8 1.574 0.797 -1.356
61 HA ALA 8 HA ALA 8 -0.050 1.090 -3.628
62 HB1 ALA 8 HB1 ALA 8 1.437 -0.832 -3.273
63 HB2 ALA 8 HB2 ALA 8 -0.216 -1.344 -3.609
64 HB3 ALA 8 HB3 ALA 8 0.401 -1.385 -1.957
65 H ALA 9 HN ALA 9 -0.794 0.301 -0.281
66 HA ALA 9 HA ALA 9 -3.531 -0.292 -0.654
67 HB1 ALA 9 HB1 ALA 9 -2.140 0.743 1.816
68 HB2 ALA 9 HB2 ALA 9 -2.279 -0.951 1.347
69 HB3 ALA 9 HB3 ALA 9 -3.725 -0.028 1.760
70 H ARG 10 HN ARG 10 -1.822 2.683 0.188
71 HA ARG 10 HA ARG 10 -4.127 4.283 0.538
72 HB2 ARG 10 HB2 ARG 10 -1.312 5.080 -0.216
73 HB3 ARG 10 HB1 ARG 10 -2.568 6.196 0.298
74 HG2 ARG 10 HG2 ARG 10 -2.655 5.172 2.475
75 HG3 ARG 10 HG1 ARG 10 -1.507 3.931 1.970
76 HD2 ARG 10 HD2 ARG 10 0.146 5.759 1.544
77 HD3 ARG 10 HD1 ARG 10 -0.999 6.885 2.274
78 HE ARG 10 HE ARG 10 -0.727 4.934 4.141
79 HH11 ARG 10 HH11 ARG 10 1.522 7.030 2.459
80 HH12 ARG 10 HH12 ARG 10 2.694 7.022 3.730
81 HH21 ARG 10 HH21 ARG 10 0.829 4.902 5.830
82 HH22 ARG 10 HH22 ARG 10 2.293 5.803 5.660
83 H ALA 11 HN ALA 11 -2.167 3.496 -2.261
84 HA ALA 11 HA ALA 11 -3.370 5.325 -4.057
85 HB1 ALA 11 HB1 ALA 11 -1.202 4.258 -4.488
86 HB2 ALA 11 HB2 ALA 11 -2.334 3.993 -5.814
87 HB3 ALA 11 HB3 ALA 11 -2.009 2.699 -4.661
88 H ALA 12 HN ALA 12 -3.997 1.913 -3.325
89 HA ALA 12 HA ALA 12 -6.103 1.663 -5.244
90 HB1 ALA 12 HB1 ALA 12 -4.741 -0.249 -4.563
91 HB2 ALA 12 HB2 ALA 12 -6.458 -0.543 -4.284
92 HB3 ALA 12 HB3 ALA 12 -5.401 -0.137 -2.931
93 H DAL 13 HN DAL 13 -5.959 2.496 -1.857
94 HA DAL 13 HA DAL 13 -8.848 3.029 -1.956
95 HB1 DAL 13 HB1 DAL 13 -8.473 4.622 -0.156
96 HB2 DAL 13 HB2 DAL 13 -7.420 4.969 -1.526
97 HB3 DAL 13 HB3 DAL 13 -6.769 4.171 -0.095
98 H CYS 14 HN CYS 14 -6.349 1.460 -0.044
99 HA CYS 14 HA CYS 14 -8.472 0.164 1.523
100 HB2 CYS 14 HB2 CYS 14 -5.879 -1.120 1.694
101 HB3 CYS 14 HB1 CYS 14 -7.432 -1.798 1.230
102 HN1 NH2 15 HN1 NH2 15 -8.076 1.206 4.199
103 HN2 NH2 15 HN2 NH2 15 -7.958 2.494 3.057
104 HB11 B0I 101 HB12 B0I 15 -2.277 -2.840 5.177
105 H1 B0I 101 HB11 B0I 15 -0.936 -3.726 5.889
106 HD1 B0I 101 HD1 B0I 15 -2.321 -2.580 2.711
107 HD2 B0I 101 HD2 B0I 15 0.253 -5.318 4.654
108 HE2 B0I 101 HE2 B0I 15 0.524 -6.579 2.559
109 HZ1 B0I 101 HZ1 B0I 15 -0.639 -5.835 0.519
110 H2 B0I 101 HB21 B0I 15 -6.137 -3.366 0.120
111 HB21 B0I 101 HB22 B0I 15 -6.160 -3.286 -1.642
112 HD3 B0I 101 HD3 B0I 15 -4.131 -3.677 1.273
113 HD4 B0I 101 HD4 B0I 15 -4.044 -2.566 -2.832
114 HE4 B0I 101 HE4 B0I 15 -1.617 -2.950 -2.890
115 HZ2 B0I 101 HZ2 B0I 15 -0.441 -3.699 -0.860
Start of MODEL 10
1 HA1 H00 1 HA1 H00 1 3.379 -3.469 7.583
2 HA2 H00 1 HA2 H00 1 2.910 -3.931 5.944
3 HB1 H00 1 HB1 H00 1 2.404 -1.225 7.183
4 HB2 H00 1 HB2 H00 1 1.214 -2.527 7.091
5 HG1 H00 1 HG1 H00 1 1.707 -2.498 4.561
6 HG2 H00 1 HG2 H00 1 2.416 -0.911 4.874
7 H THR 2 HN THR 2 4.463 -3.715 4.480
8 HA THR 2 HA THR 2 6.870 -2.299 5.069
9 HB THR 2 HB THR 2 7.522 -2.951 2.729
10 HG1 THR 2 HG1 THR 2 5.146 -4.491 2.664
11 HG21 THR 2 HG21 THR 2 6.422 -5.145 4.490
12 HG22 THR 2 HG22 THR 2 8.030 -4.430 4.597
13 HG23 THR 2 HG23 THR 2 7.578 -5.379 3.181
14 HA PRO 3 HA PRO 3 6.238 1.770 3.511
15 HB2 PRO 3 HB2 PRO 3 8.491 1.272 1.614
16 HB3 PRO 3 HB1 PRO 3 8.251 2.610 2.746
17 HG2 PRO 3 HG2 PRO 3 9.976 0.685 3.313
18 HG3 PRO 3 HG1 PRO 3 8.926 1.354 4.577
19 HD2 PRO 3 HD2 PRO 3 8.726 -1.244 3.123
20 HD3 PRO 3 HD1 PRO 3 8.360 -0.866 4.819
21 H ARG 4 HN ARG 4 6.982 -0.556 0.891
22 HA ARG 4 HA ARG 4 5.774 0.844 -1.154
23 HB2 ARG 4 HB2 ARG 4 7.353 -0.882 -1.583
24 HB3 ARG 4 HB1 ARG 4 6.375 -2.064 -0.720
25 HG2 ARG 4 HG2 ARG 4 4.779 -2.128 -2.379
26 HG3 ARG 4 HG1 ARG 4 5.369 -0.597 -3.023
27 HD2 ARG 4 HD2 ARG 4 5.979 -2.581 -4.426
28 HD3 ARG 4 HD1 ARG 4 7.365 -1.649 -3.865
29 HE ARG 4 HE ARG 4 7.124 -3.525 -1.959
30 HH11 ARG 4 HH11 ARG 4 7.170 -3.784 -5.463
31 HH12 ARG 4 HH12 ARG 4 7.954 -5.326 -5.463
32 HH21 ARG 4 HH21 ARG 4 8.148 -5.553 -1.958
33 HH22 ARG 4 HH22 ARG 4 8.512 -6.339 -3.456
34 H GLN 5 HN GLN 5 4.597 -1.851 0.805
35 HA GLN 5 HA GLN 5 2.030 -2.033 -0.295
36 HB2 GLN 5 HB2 GLN 5 3.095 -2.796 2.414
37 HB3 GLN 5 HB1 GLN 5 1.431 -3.108 1.932
38 HG2 GLN 5 HG2 GLN 5 2.153 -4.543 0.158
39 HG3 GLN 5 HG1 GLN 5 3.841 -4.120 0.444
40 HE21 GLN 5 HE21 GLN 5 2.478 -6.714 0.493
41 HE22 GLN 5 HE22 GLN 5 2.790 -7.381 2.062
42 H ALA 6 HN ALA 6 3.303 0.019 2.248
43 HA ALA 6 HA ALA 6 0.859 0.968 3.265
44 HB1 ALA 6 HB1 ALA 6 3.012 1.300 4.395
45 HB2 ALA 6 HB2 ALA 6 2.152 2.823 4.171
46 HB3 ALA 6 HB3 ALA 6 3.506 2.410 3.117
47 H ARG 7 HN ARG 7 2.931 2.139 0.657
48 HA ARG 7 HA ARG 7 1.300 4.378 -0.001
49 HB2 ARG 7 HB2 ARG 7 3.318 2.894 -1.691
50 HB3 ARG 7 HB1 ARG 7 2.625 4.464 -2.071
51 HG2 ARG 7 HG2 ARG 7 3.644 5.393 -0.053
52 HG3 ARG 7 HG1 ARG 7 4.337 3.804 0.296
53 HD2 ARG 7 HD2 ARG 7 4.864 5.319 -2.252
54 HD3 ARG 7 HD1 ARG 7 5.886 5.455 -0.824
55 HE ARG 7 HE ARG 7 6.433 3.120 -1.068
56 HH11 ARG 7 HH11 ARG 7 4.798 4.554 -3.825
57 HH12 ARG 7 HH12 ARG 7 5.445 3.429 -4.964
58 HH21 ARG 7 HH21 ARG 7 7.307 1.638 -2.578
59 HH22 ARG 7 HH22 ARG 7 6.885 1.747 -4.252
60 H ALA 8 HN ALA 8 1.649 1.119 -1.260
61 HA ALA 8 HA ALA 8 -0.128 1.287 -3.409
62 HB1 ALA 8 HB1 ALA 8 0.426 -1.132 -1.697
63 HB2 ALA 8 HB2 ALA 8 1.424 -0.584 -3.044
64 HB3 ALA 8 HB3 ALA 8 -0.226 -1.134 -3.336
65 H ALA 9 HN ALA 9 -0.742 0.537 -0.011
66 HA ALA 9 HA ALA 9 -3.445 -0.174 -0.248
67 HB1 ALA 9 HB1 ALA 9 -2.061 -0.559 1.756
68 HB2 ALA 9 HB2 ALA 9 -3.598 0.221 2.130
69 HB3 ALA 9 HB3 ALA 9 -2.110 1.168 2.099
70 H ARG 10 HN ARG 10 -1.907 2.974 0.231
71 HA ARG 10 HA ARG 10 -4.366 4.407 0.509
72 HB2 ARG 10 HB2 ARG 10 -1.670 5.506 -0.300
73 HB3 ARG 10 HB1 ARG 10 -3.021 6.410 0.362
74 HG2 ARG 10 HG2 ARG 10 -2.786 5.115 2.467
75 HG3 ARG 10 HG1 ARG 10 -1.342 4.359 1.789
76 HD2 ARG 10 HD2 ARG 10 -0.404 6.660 1.468
77 HD3 ARG 10 HD1 ARG 10 -1.780 7.281 2.376
78 HE ARG 10 HE ARG 10 0.347 5.547 3.437
79 HH11 ARG 10 HH11 ARG 10 -2.360 7.707 4.000
80 HH12 ARG 10 HH12 ARG 10 -1.965 7.978 5.660
81 HH21 ARG 10 HH21 ARG 10 0.858 5.891 5.643
82 HH22 ARG 10 HH22 ARG 10 -0.129 6.943 6.597
83 H ALA 11 HN ALA 11 -2.205 3.636 -2.136
84 HA ALA 11 HA ALA 11 -3.403 5.287 -4.088
85 HB1 ALA 11 HB1 ALA 11 -1.849 2.729 -4.465
86 HB2 ALA 11 HB2 ALA 11 -1.151 4.343 -4.320
87 HB3 ALA 11 HB3 ALA 11 -2.175 3.945 -5.699
88 H ALA 12 HN ALA 12 -3.874 1.893 -3.201
89 HA ALA 12 HA ALA 12 -5.847 1.398 -5.197
90 HB1 ALA 12 HB1 ALA 12 -6.218 -0.707 -4.017
91 HB2 ALA 12 HB2 ALA 12 -5.244 -0.127 -2.667
92 HB3 ALA 12 HB3 ALA 12 -4.496 -0.397 -4.242
93 H DAL 13 HN DAL 13 -5.952 2.318 -1.797
94 HA DAL 13 HA DAL 13 -8.689 3.216 -2.172
95 HB1 DAL 13 HB1 DAL 13 -8.428 4.306 -0.016
96 HB2 DAL 13 HB2 DAL 13 -7.071 4.695 -1.072
97 HB3 DAL 13 HB3 DAL 13 -6.874 3.509 0.217
98 H CYS 14 HN CYS 14 -6.900 1.092 0.045
99 HA CYS 14 HA CYS 14 -9.318 -0.495 0.383
100 HB2 CYS 14 HB2 CYS 14 -6.928 -1.367 1.825
101 HB3 CYS 14 HB1 CYS 14 -7.959 -2.257 0.714
102 HN1 NH2 15 HN1 NH2 15 -10.004 1.390 3.259
103 HN2 NH2 15 HN2 NH2 15 -10.541 0.765 1.747
104 HB11 B0I 101 HB12 B0I 15 -2.022 -2.015 5.497
105 H1 B0I 101 HB11 B0I 15 -0.694 -2.853 6.286
106 HD1 B0I 101 HD1 B0I 15 -2.052 -2.074 2.983
107 HD2 B0I 101 HD2 B0I 15 0.216 -4.764 5.323
108 HE2 B0I 101 HE2 B0I 15 0.313 -6.350 3.443
109 HZ1 B0I 101 HZ1 B0I 15 -0.785 -5.789 1.309
110 H2 B0I 101 HB21 B0I 15 -6.031 -3.497 0.343
111 HB21 B0I 101 HB22 B0I 15 -5.952 -3.388 -1.417
112 HD3 B0I 101 HD3 B0I 15 -4.071 -3.582 1.646
113 HD4 B0I 101 HD4 B0I 15 -3.824 -2.661 -2.500
114 HE4 B0I 101 HE4 B0I 15 -1.378 -2.901 -2.412
115 HZ2 B0I 101 HZ2 B0I 15 -0.274 -3.482 -0.290
Start of MODEL 11
1 HA1 H00 1 HA1 H00 1 3.230 -3.991 7.254
2 HA2 H00 1 HA2 H00 1 2.796 -4.168 5.552
3 HB1 H00 1 HB1 H00 1 2.202 -1.706 7.195
4 HB2 H00 1 HB2 H00 1 1.059 -3.032 6.968
5 HG1 H00 1 HG1 H00 1 1.488 -2.653 4.447
6 HG2 H00 1 HG2 H00 1 2.119 -1.085 4.955
7 H THR 2 HN THR 2 4.455 -3.772 4.255
8 HA THR 2 HA THR 2 6.722 -2.258 5.142
9 HB THR 2 HB THR 2 7.626 -2.733 2.875
10 HG1 THR 2 HG1 THR 2 5.998 -4.435 1.851
11 HG21 THR 2 HG21 THR 2 7.887 -4.395 4.669
12 HG22 THR 2 HG22 THR 2 7.726 -5.169 3.095
13 HG23 THR 2 HG23 THR 2 6.355 -5.133 4.202
14 HA PRO 3 HA PRO 3 5.934 1.856 3.721
15 HB2 PRO 3 HB2 PRO 3 8.234 1.518 1.842
16 HB3 PRO 3 HB1 PRO 3 7.901 2.825 2.986
17 HG2 PRO 3 HG2 PRO 3 9.722 0.986 3.558
18 HG3 PRO 3 HG1 PRO 3 8.621 1.586 4.813
19 HD2 PRO 3 HD2 PRO 3 8.595 -1.012 3.351
20 HD3 PRO 3 HD1 PRO 3 8.145 -0.656 5.030
21 H ARG 4 HN ARG 4 6.838 -0.366 1.075
22 HA ARG 4 HA ARG 4 5.464 1.135 -0.901
23 HB2 ARG 4 HB2 ARG 4 5.858 -0.708 -2.406
24 HB3 ARG 4 HB1 ARG 4 7.307 -0.400 -1.465
25 HG2 ARG 4 HG2 ARG 4 6.834 -2.323 -0.063
26 HG3 ARG 4 HG1 ARG 4 5.323 -2.601 -0.932
27 HD2 ARG 4 HD2 ARG 4 6.617 -2.894 -3.013
28 HD3 ARG 4 HD1 ARG 4 8.105 -2.716 -2.086
29 HE ARG 4 HE ARG 4 6.835 -4.742 -0.824
30 HH11 ARG 4 HH11 ARG 4 7.617 -4.153 -4.198
31 HH12 ARG 4 HH12 ARG 4 7.806 -5.826 -4.583
32 HH21 ARG 4 HH21 ARG 4 7.090 -6.966 -1.330
33 HH22 ARG 4 HH22 ARG 4 7.511 -7.439 -2.938
34 H GLN 5 HN GLN 5 4.532 -1.601 1.127
35 HA GLN 5 HA GLN 5 2.081 -2.137 -0.176
36 HB2 GLN 5 HB2 GLN 5 3.108 -2.722 2.589
37 HB3 GLN 5 HB1 GLN 5 1.466 -3.141 2.113
38 HG2 GLN 5 HG2 GLN 5 2.294 -4.586 0.376
39 HG3 GLN 5 HG1 GLN 5 3.953 -4.092 0.710
40 HE21 GLN 5 HE21 GLN 5 2.646 -6.731 0.793
41 HE22 GLN 5 HE22 GLN 5 2.938 -7.351 2.385
42 H ALA 6 HN ALA 6 2.992 0.017 2.445
43 HA ALA 6 HA ALA 6 0.389 0.832 3.160
44 HB1 ALA 6 HB1 ALA 6 2.977 2.368 3.397
45 HB2 ALA 6 HB2 ALA 6 2.345 1.225 4.581
46 HB3 ALA 6 HB3 ALA 6 1.477 2.726 4.253
47 H ARG 7 HN ARG 7 2.729 2.129 0.849
48 HA ARG 7 HA ARG 7 1.118 4.345 0.065
49 HB2 ARG 7 HB2 ARG 7 3.369 3.010 -1.446
50 HB3 ARG 7 HB1 ARG 7 2.708 4.608 -1.769
51 HG2 ARG 7 HG2 ARG 7 3.463 5.379 0.406
52 HG3 ARG 7 HG1 ARG 7 4.077 3.760 0.758
53 HD2 ARG 7 HD2 ARG 7 5.613 3.955 -1.152
54 HD3 ARG 7 HD1 ARG 7 5.022 5.591 -1.443
55 HE ARG 7 HE ARG 7 5.906 5.375 1.220
56 HH11 ARG 7 HH11 ARG 7 7.195 5.458 -2.036
57 HH12 ARG 7 HH12 ARG 7 8.713 6.127 -1.554
58 HH21 ARG 7 HH21 ARG 7 7.923 6.264 1.855
59 HH22 ARG 7 HH22 ARG 7 9.133 6.580 0.657
60 H ALA 8 HN ALA 8 1.703 1.138 -1.281
61 HA ALA 8 HA ALA 8 0.118 1.365 -3.577
62 HB1 ALA 8 HB1 ALA 8 0.025 -1.082 -3.562
63 HB2 ALA 8 HB2 ALA 8 0.608 -1.098 -1.898
64 HB3 ALA 8 HB3 ALA 8 1.651 -0.508 -3.191
65 H ALA 9 HN ALA 9 -0.709 0.434 -0.275
66 HA ALA 9 HA ALA 9 -3.407 -0.211 -0.716
67 HB1 ALA 9 HB1 ALA 9 -3.680 0.077 1.696
68 HB2 ALA 9 HB2 ALA 9 -2.111 0.877 1.783
69 HB3 ALA 9 HB3 ALA 9 -2.209 -0.823 1.326
70 H ARG 10 HN ARG 10 -1.798 2.849 -0.015
71 HA ARG 10 HA ARG 10 -4.116 4.387 0.386
72 HB2 ARG 10 HB2 ARG 10 -1.886 5.139 1.058
73 HB3 ARG 10 HB1 ARG 10 -1.394 5.219 -0.626
74 HG2 ARG 10 HG2 ARG 10 -2.909 7.015 -1.049
75 HG3 ARG 10 HG1 ARG 10 -3.618 6.835 0.558
76 HD2 ARG 10 HD2 ARG 10 -2.058 8.732 0.434
77 HD3 ARG 10 HD1 ARG 10 -1.534 7.508 1.588
78 HE ARG 10 HE ARG 10 -0.348 7.044 -0.939
79 HH11 ARG 10 HH11 ARG 10 -0.153 9.189 1.826
80 HH12 ARG 10 HH12 ARG 10 1.513 9.570 1.578
81 HH21 ARG 10 HH21 ARG 10 1.860 7.548 -1.279
82 HH22 ARG 10 HH22 ARG 10 2.663 8.645 -0.206
83 H ALA 11 HN ALA 11 -2.199 3.677 -2.495
84 HA ALA 11 HA ALA 11 -3.703 5.300 -4.257
85 HB1 ALA 11 HB1 ALA 11 -2.027 2.867 -4.867
86 HB2 ALA 11 HB2 ALA 11 -1.447 4.531 -4.790
87 HB3 ALA 11 HB3 ALA 11 -2.593 4.054 -6.043
88 H ALA 12 HN ALA 12 -3.896 1.875 -3.384
89 HA ALA 12 HA ALA 12 -5.972 1.234 -5.221
90 HB1 ALA 12 HB1 ALA 12 -4.438 -0.448 -4.315
91 HB2 ALA 12 HB2 ALA 12 -6.124 -0.878 -4.029
92 HB3 ALA 12 HB3 ALA 12 -5.145 -0.224 -2.716
93 H DAL 13 HN DAL 13 -5.950 2.301 -1.876
94 HA DAL 13 HA DAL 13 -8.861 2.654 -2.064
95 HB1 DAL 13 HB1 DAL 13 -8.611 4.364 -0.345
96 HB2 DAL 13 HB2 DAL 13 -7.573 4.702 -1.730
97 HB3 DAL 13 HB3 DAL 13 -6.882 4.030 -0.253
98 H CYS 14 HN CYS 14 -6.301 1.531 0.095
99 HA CYS 14 HA CYS 14 -8.340 0.101 1.664
100 HB2 CYS 14 HB2 CYS 14 -5.607 -0.951 1.785
101 HB3 CYS 14 HB1 CYS 14 -7.131 -1.797 1.563
102 HN1 NH2 15 HN1 NH2 15 -7.318 2.240 4.224
103 HN2 NH2 15 HN2 NH2 15 -8.595 1.498 3.332
104 HB11 B0I 101 HB12 B0I 15 -2.243 -2.493 5.547
105 H1 B0I 101 HB11 B0I 15 -0.862 -3.304 6.274
106 HD1 B0I 101 HD1 B0I 15 -2.204 -2.338 3.007
107 HD2 B0I 101 HD2 B0I 15 0.077 -5.131 5.213
108 HE2 B0I 101 HE2 B0I 15 0.263 -6.576 3.230
109 HZ1 B0I 101 HZ1 B0I 15 -0.798 -5.894 1.112
110 H2 B0I 101 HB21 B0I 15 -6.084 -3.429 0.330
111 HB21 B0I 101 HB22 B0I 15 -6.023 -3.396 -1.433
112 HD3 B0I 101 HD3 B0I 15 -4.137 -3.690 1.570
113 HD4 B0I 101 HD4 B0I 15 -3.865 -2.584 -2.526
114 HE4 B0I 101 HE4 B0I 15 -1.422 -2.881 -2.450
115 HZ2 B0I 101 HZ2 B0I 15 -0.335 -3.584 -0.354
Start of MODEL 12
1 HA1 H00 1 HA1 H00 1 2.867 -8.430 -0.050
2 HA2 H00 1 HA2 H00 1 2.453 -7.084 -1.115
3 HB1 H00 1 HB1 H00 1 1.328 -7.465 1.661
4 HB2 H00 1 HB2 H00 1 0.519 -7.996 0.184
5 HG1 H00 1 HG1 H00 1 0.857 -5.526 -0.568
6 HG2 H00 1 HG2 H00 1 1.054 -5.219 1.158
7 H THR 2 HN THR 2 3.713 -5.352 -0.992
8 HA THR 2 HA THR 2 5.636 -5.151 1.164
9 HB THR 2 HB THR 2 6.524 -3.211 -0.138
10 HG1 THR 2 HG1 THR 2 4.611 -3.985 -2.100
11 HG21 THR 2 HG21 THR 2 7.344 -4.526 -2.040
12 HG22 THR 2 HG22 THR 2 6.106 -5.743 -1.726
13 HG23 THR 2 HG23 THR 2 7.383 -5.460 -0.545
14 HA PRO 3 HA PRO 3 3.706 -2.188 3.798
15 HB2 PRO 3 HB2 PRO 3 6.054 -0.412 3.300
16 HB3 PRO 3 HB1 PRO 3 5.336 -0.924 4.834
17 HG2 PRO 3 HG2 PRO 3 7.593 -2.029 3.997
18 HG3 PRO 3 HG1 PRO 3 6.331 -3.025 4.750
19 HD2 PRO 3 HD2 PRO 3 7.081 -2.769 1.872
20 HD3 PRO 3 HD1 PRO 3 6.549 -4.199 2.780
21 H ARG 4 HN ARG 4 5.197 -0.777 0.884
22 HA ARG 4 HA ARG 4 3.593 1.579 0.899
23 HB2 ARG 4 HB2 ARG 4 5.051 0.292 -1.406
24 HB3 ARG 4 HB1 ARG 4 4.403 1.926 -1.381
25 HG2 ARG 4 HG2 ARG 4 5.922 2.387 0.558
26 HG3 ARG 4 HG1 ARG 4 6.647 0.806 0.233
27 HD2 ARG 4 HD2 ARG 4 7.891 2.676 -0.824
28 HD3 ARG 4 HD1 ARG 4 7.277 1.502 -1.991
29 HE ARG 4 HE ARG 4 5.457 3.659 -1.578
30 HH11 ARG 4 HH11 ARG 4 8.413 2.809 -3.260
31 HH12 ARG 4 HH12 ARG 4 8.142 3.914 -4.564
32 HH21 ARG 4 HH21 ARG 4 5.086 5.102 -3.308
33 HH22 ARG 4 HH22 ARG 4 6.235 5.224 -4.593
34 H GLN 5 HN GLN 5 3.413 -1.468 -0.854
35 HA GLN 5 HA GLN 5 1.095 -0.907 -2.351
36 HB2 GLN 5 HB2 GLN 5 2.290 -3.481 -1.361
37 HB3 GLN 5 HB1 GLN 5 0.798 -3.455 -2.294
38 HG2 GLN 5 HG2 GLN 5 1.904 -2.534 -4.182
39 HG3 GLN 5 HG1 GLN 5 3.373 -2.241 -3.251
40 HE21 GLN 5 HE21 GLN 5 2.910 -3.822 -5.686
41 HE22 GLN 5 HE22 GLN 5 3.488 -5.414 -5.312
42 H ALA 6 HN ALA 6 1.520 -2.193 0.903
43 HA ALA 6 HA ALA 6 -1.158 -2.790 1.458
44 HB1 ALA 6 HB1 ALA 6 -0.530 -2.607 3.818
45 HB2 ALA 6 HB2 ALA 6 0.975 -1.809 3.359
46 HB3 ALA 6 HB3 ALA 6 0.693 -3.489 2.903
47 H ARG 7 HN ARG 7 0.690 0.211 1.823
48 HA ARG 7 HA ARG 7 -1.302 1.803 3.001
49 HB2 ARG 7 HB2 ARG 7 0.861 2.624 1.058
50 HB3 ARG 7 HB1 ARG 7 -0.063 3.727 2.060
51 HG2 ARG 7 HG2 ARG 7 0.889 2.638 4.058
52 HG3 ARG 7 HG1 ARG 7 1.852 1.621 2.983
53 HD2 ARG 7 HD2 ARG 7 2.975 3.551 2.077
54 HD3 ARG 7 HD1 ARG 7 1.942 4.633 3.006
55 HE ARG 7 HE ARG 7 3.272 2.881 4.753
56 HH11 ARG 7 HH11 ARG 7 3.928 5.624 2.670
57 HH12 ARG 7 HH12 ARG 7 5.254 6.194 3.615
58 HH21 ARG 7 HH21 ARG 7 5.026 3.631 6.012
59 HH22 ARG 7 HH22 ARG 7 5.884 5.054 5.536
60 H ALA 8 HN ALA 8 -0.446 1.266 -0.370
61 HA ALA 8 HA ALA 8 -2.349 2.981 -1.524
62 HB1 ALA 8 HB1 ALA 8 -0.414 2.092 -2.740
63 HB2 ALA 8 HB2 ALA 8 -1.924 1.786 -3.598
64 HB3 ALA 8 HB3 ALA 8 -1.138 0.484 -2.705
65 H ALA 9 HN ALA 9 -2.486 -0.472 -0.763
66 HA ALA 9 HA ALA 9 -5.008 -1.011 -1.848
67 HB1 ALA 9 HB1 ALA 9 -3.683 -2.307 0.531
68 HB2 ALA 9 HB2 ALA 9 -3.427 -2.746 -1.158
69 HB3 ALA 9 HB3 ALA 9 -5.010 -2.981 -0.416
70 H ARG 10 HN ARG 10 -4.065 0.035 1.396
71 HA ARG 10 HA ARG 10 -6.654 -0.028 2.522
72 HB2 ARG 10 HB2 ARG 10 -4.260 1.646 3.294
73 HB3 ARG 10 HB1 ARG 10 -5.695 1.415 4.283
74 HG2 ARG 10 HG2 ARG 10 -5.228 -0.907 4.548
75 HG3 ARG 10 HG1 ARG 10 -3.921 -0.827 3.365
76 HD2 ARG 10 HD2 ARG 10 -2.789 0.817 4.899
77 HD3 ARG 10 HD1 ARG 10 -4.015 0.414 6.104
78 HE ARG 10 HE ARG 10 -2.952 -1.986 5.264
79 HH11 ARG 10 HH11 ARG 10 -1.771 0.920 6.822
80 HH12 ARG 10 HH12 ARG 10 -0.497 0.119 7.670
81 HH21 ARG 10 HH21 ARG 10 -1.249 -3.072 6.381
82 HH22 ARG 10 HH22 ARG 10 -0.194 -2.173 7.411
83 H ALA 11 HN ALA 11 -4.829 2.505 0.887
84 HA ALA 11 HA ALA 11 -6.715 4.573 1.294
85 HB1 ALA 11 HB1 ALA 11 -4.663 4.276 -0.897
86 HB2 ALA 11 HB2 ALA 11 -4.389 5.012 0.683
87 HB3 ALA 11 HB3 ALA 11 -5.505 5.762 -0.460
88 H ALA 12 HN ALA 12 -6.216 2.274 -1.356
89 HA ALA 12 HA ALA 12 -8.237 3.350 -3.036
90 HB1 ALA 12 HB1 ALA 12 -6.366 2.022 -3.895
91 HB2 ALA 12 HB2 ALA 12 -7.923 1.356 -4.386
92 HB3 ALA 12 HB3 ALA 12 -7.012 0.597 -3.082
93 H DAL 13 HN DAL 13 -8.304 1.111 -0.393
94 HA DAL 13 HA DAL 13 -11.207 0.879 -0.777
95 HB1 DAL 13 HB1 DAL 13 -11.367 0.543 1.624
96 HB2 DAL 13 HB2 DAL 13 -10.498 2.032 1.258
97 HB3 DAL 13 HB3 DAL 13 -9.610 0.595 1.761
98 H CYS 14 HN CYS 14 -8.454 -0.922 -1.145
99 HA CYS 14 HA CYS 14 -9.961 -3.373 -1.259
100 HB2 CYS 14 HB2 CYS 14 -7.064 -3.582 -1.618
101 HB3 CYS 14 HB1 CYS 14 -8.367 -4.064 -2.694
102 HN1 NH2 15 HN1 NH2 15 -6.914 -2.874 1.195
103 HN2 NH2 15 HN2 NH2 15 -6.715 -4.227 0.140
104 HB11 B0I 101 HB12 B0I 15 -2.772 -6.950 -0.768
105 H1 B0I 101 HB11 B0I 15 -1.174 -7.669 -0.914
106 HD1 B0I 101 HD1 B0I 15 -3.136 -4.724 -1.802
107 HD2 B0I 101 HD2 B0I 15 0.241 -7.107 -2.687
108 HE2 B0I 101 HE2 B0I 15 0.605 -5.854 -4.772
109 HZ1 B0I 101 HZ1 B0I 15 -0.916 -4.015 -5.376
110 H2 B0I 101 HB21 B0I 15 -6.858 -3.735 -4.411
111 HB21 B0I 101 HB22 B0I 15 -7.038 -2.299 -5.420
112 HD3 B0I 101 HD3 B0I 15 -4.733 -4.432 -3.862
113 HD4 B0I 101 HD4 B0I 15 -5.365 -0.347 -4.870
114 HE4 B0I 101 HE4 B0I 15 -2.944 0.069 -4.714
115 HZ2 B0I 101 HZ2 B0I 15 -1.418 -1.768 -4.129
Start of MODEL 13
1 HA1 H00 1 HA1 H00 1 3.668 -6.809 6.645
2 HA2 H00 1 HA2 H00 1 3.168 -6.918 4.956
3 HB1 H00 1 HB1 H00 1 2.580 -4.505 6.658
4 HB2 H00 1 HB2 H00 1 1.494 -5.896 6.589
5 HG1 H00 1 HG1 H00 1 1.558 -5.592 4.050
6 HG2 H00 1 HG2 H00 1 2.260 -4.007 4.383
7 H THR 2 HN THR 2 4.418 -5.984 3.444
8 HA THR 2 HA THR 2 6.821 -4.617 4.301
9 HB THR 2 HB THR 2 7.339 -4.712 1.820
10 HG1 THR 2 HG1 THR 2 5.967 -6.044 0.576
11 HG21 THR 2 HG21 THR 2 8.198 -6.405 3.374
12 HG22 THR 2 HG22 THR 2 7.785 -7.133 1.821
13 HG23 THR 2 HG23 THR 2 6.705 -7.328 3.202
14 HA PRO 3 HA PRO 3 5.641 -0.429 3.478
15 HB2 PRO 3 HB2 PRO 3 7.889 -0.300 1.520
16 HB3 PRO 3 HB1 PRO 3 7.511 0.778 2.872
17 HG2 PRO 3 HG2 PRO 3 9.481 -0.965 3.096
18 HG3 PRO 3 HG1 PRO 3 8.373 -0.690 4.454
19 HD2 PRO 3 HD2 PRO 3 8.471 -2.974 2.524
20 HD3 PRO 3 HD1 PRO 3 8.137 -2.983 4.268
21 H ARG 4 HN ARG 4 6.548 -2.283 0.581
22 HA ARG 4 HA ARG 4 5.211 -0.692 -1.307
23 HB2 ARG 4 HB2 ARG 4 5.623 -3.681 -1.415
24 HB3 ARG 4 HB1 ARG 4 5.266 -2.635 -2.780
25 HG2 ARG 4 HG2 ARG 4 7.423 -1.469 -2.367
26 HG3 ARG 4 HG1 ARG 4 7.758 -2.677 -1.120
27 HD2 ARG 4 HD2 ARG 4 7.615 -4.455 -2.777
28 HD3 ARG 4 HD1 ARG 4 7.215 -3.279 -4.024
29 HE ARG 4 HE ARG 4 9.662 -2.541 -2.901
30 HH11 ARG 4 HH11 ARG 4 8.291 -5.125 -4.822
31 HH12 ARG 4 HH12 ARG 4 9.780 -5.542 -5.589
32 HH21 ARG 4 HH21 ARG 4 11.659 -3.055 -3.969
33 HH22 ARG 4 HH22 ARG 4 11.696 -4.341 -5.119
34 H GLN 5 HN GLN 5 4.160 -3.585 0.423
35 HA GLN 5 HA GLN 5 1.546 -3.645 -0.651
36 HB2 GLN 5 HB2 GLN 5 2.599 -4.800 1.933
37 HB3 GLN 5 HB1 GLN 5 1.031 -5.177 1.228
38 HG2 GLN 5 HG2 GLN 5 2.132 -6.119 -0.727
39 HG3 GLN 5 HG1 GLN 5 3.706 -5.728 -0.037
40 HE21 GLN 5 HE21 GLN 5 2.627 -8.298 -0.812
41 HE22 GLN 5 HE22 GLN 5 2.669 -9.294 0.606
42 H ALA 6 HN ALA 6 2.914 -2.127 2.212
43 HA ALA 6 HA ALA 6 0.492 -1.349 3.419
44 HB1 ALA 6 HB1 ALA 6 2.628 -1.341 4.609
45 HB2 ALA 6 HB2 ALA 6 1.847 0.238 4.692
46 HB3 ALA 6 HB3 ALA 6 3.196 -0.021 3.587
47 H ARG 7 HN ARG 7 2.613 0.316 1.117
48 HA ARG 7 HA ARG 7 1.018 2.681 0.982
49 HB2 ARG 7 HB2 ARG 7 2.982 1.620 -1.053
50 HB3 ARG 7 HB1 ARG 7 2.367 3.262 -0.964
51 HG2 ARG 7 HG2 ARG 7 3.477 3.578 1.174
52 HG3 ARG 7 HG1 ARG 7 4.053 1.908 1.114
53 HD2 ARG 7 HD2 ARG 7 4.776 4.159 -0.757
54 HD3 ARG 7 HD1 ARG 7 5.833 3.359 0.406
55 HE ARG 7 HE ARG 7 4.666 1.931 -1.900
56 HH11 ARG 7 HH11 ARG 7 7.447 2.747 0.094
57 HH12 ARG 7 HH12 ARG 7 8.530 1.743 -0.801
58 HH21 ARG 7 HH21 ARG 7 6.105 0.622 -3.082
59 HH22 ARG 7 HH22 ARG 7 7.767 0.541 -2.610
60 H ALA 8 HN ALA 8 1.303 -0.230 -0.979
61 HA ALA 8 HA ALA 8 -0.507 0.486 -3.003
62 HB1 ALA 8 HB1 ALA 8 1.054 -1.389 -3.207
63 HB2 ALA 8 HB2 ALA 8 -0.606 -1.891 -3.532
64 HB3 ALA 8 HB3 ALA 8 0.145 -2.276 -1.984
65 H ALA 9 HN ALA 9 -1.007 -0.900 0.178
66 HA ALA 9 HA ALA 9 -3.688 -1.669 -0.117
67 HB1 ALA 9 HB1 ALA 9 -3.805 -1.586 2.322
68 HB2 ALA 9 HB2 ALA 9 -2.294 -0.677 2.371
69 HB3 ALA 9 HB3 ALA 9 -2.302 -2.342 1.792
70 H ARG 10 HN ARG 10 -2.222 1.406 0.808
71 HA ARG 10 HA ARG 10 -4.713 2.738 1.270
72 HB2 ARG 10 HB2 ARG 10 -1.988 3.915 0.686
73 HB3 ARG 10 HB1 ARG 10 -3.372 4.794 1.315
74 HG2 ARG 10 HG2 ARG 10 -1.923 2.556 2.714
75 HG3 ARG 10 HG1 ARG 10 -1.764 4.277 3.066
76 HD2 ARG 10 HD2 ARG 10 -4.088 4.391 3.730
77 HD3 ARG 10 HD1 ARG 10 -4.331 2.707 3.268
78 HE ARG 10 HE ARG 10 -2.320 3.270 5.301
79 HH11 ARG 10 HH11 ARG 10 -5.573 2.187 4.561
80 HH12 ARG 10 HH12 ARG 10 -5.770 1.334 6.054
81 HH21 ARG 10 HH21 ARG 10 -2.586 2.152 7.296
82 HH22 ARG 10 HH22 ARG 10 -4.060 1.301 7.608
83 H ALA 11 HN ALA 11 -2.534 2.355 -1.431
84 HA ALA 11 HA ALA 11 -3.725 4.242 -3.151
85 HB1 ALA 11 HB1 ALA 11 -2.476 3.130 -4.920
86 HB2 ALA 11 HB2 ALA 11 -2.149 1.770 -3.847
87 HB3 ALA 11 HB3 ALA 11 -1.471 3.358 -3.489
88 H ALA 12 HN ALA 12 -4.281 0.784 -2.655
89 HA ALA 12 HA ALA 12 -6.206 0.618 -4.778
90 HB1 ALA 12 HB1 ALA 12 -4.816 -1.303 -4.139
91 HB2 ALA 12 HB2 ALA 12 -6.538 -1.672 -4.046
92 HB3 ALA 12 HB3 ALA 12 -5.624 -1.354 -2.572
93 H DAL 13 HN DAL 13 -6.340 0.926 -1.266
94 HA DAL 13 HA DAL 13 -9.231 1.423 -1.537
95 HB1 DAL 13 HB1 DAL 13 -7.911 3.376 -0.867
96 HB2 DAL 13 HB2 DAL 13 -7.353 2.498 0.557
97 HB3 DAL 13 HB3 DAL 13 -9.063 2.892 0.375
98 H CYS 14 HN CYS 14 -6.825 -0.449 0.066
99 HA CYS 14 HA CYS 14 -8.927 -1.952 1.418
100 HB2 CYS 14 HB2 CYS 14 -6.371 -3.137 1.799
101 HB3 CYS 14 HB1 CYS 14 -7.712 -3.724 0.826
102 HN1 NH2 15 HN1 NH2 15 -5.666 -0.556 2.433
103 HN2 NH2 15 HN2 NH2 15 -5.789 -1.728 3.692
104 HB11 B0I 101 HB12 B0I 15 -2.016 -5.373 5.415
105 H1 B0I 101 HB11 B0I 15 -0.568 -6.312 5.754
106 HD1 B0I 101 HD1 B0I 15 -1.945 -4.583 2.812
107 HD2 B0I 101 HD2 B0I 15 -0.324 -8.145 4.417
108 HE2 B0I 101 HE2 B0I 15 -0.510 -9.243 2.222
109 HZ1 B0I 101 HZ1 B0I 15 -1.425 -7.998 0.305
110 H2 B0I 101 HB21 B0I 15 -6.130 -4.996 -0.222
111 HB21 B0I 101 HB22 B0I 15 -5.945 -4.540 -1.917
112 HD3 B0I 101 HD3 B0I 15 -4.278 -5.634 1.039
113 HD4 B0I 101 HD4 B0I 15 -3.699 -3.582 -2.643
114 HE4 B0I 101 HE4 B0I 15 -1.281 -3.995 -2.499
115 HZ2 B0I 101 HZ2 B0I 15 -0.355 -5.231 -0.580
Start of MODEL 14
1 HA1 H00 1 HA1 H00 1 3.271 -6.954 6.404
2 HA2 H00 1 HA2 H00 1 2.954 -6.957 4.667
3 HB1 H00 1 HB1 H00 1 2.026 -4.841 6.616
4 HB2 H00 1 HB2 H00 1 1.023 -6.142 5.968
5 HG1 H00 1 HG1 H00 1 1.520 -5.270 3.676
6 HG2 H00 1 HG2 H00 1 2.303 -3.884 4.439
7 H THR 2 HN THR 2 4.460 -6.061 3.423
8 HA THR 2 HA THR 2 6.606 -4.563 4.646
9 HB THR 2 HB THR 2 7.544 -4.621 2.288
10 HG1 THR 2 HG1 THR 2 6.280 -6.513 1.169
11 HG21 THR 2 HG21 THR 2 8.108 -7.007 2.393
12 HG22 THR 2 HG22 THR 2 6.799 -7.268 3.545
13 HG23 THR 2 HG23 THR 2 8.183 -6.269 3.991
14 HA PRO 3 HA PRO 3 5.432 -0.419 3.755
15 HB2 PRO 3 HB2 PRO 3 7.583 0.406 2.137
16 HB3 PRO 3 HB1 PRO 3 7.478 0.538 3.895
17 HG2 PRO 3 HG2 PRO 3 8.830 -1.525 2.226
18 HG3 PRO 3 HG1 PRO 3 9.305 -0.861 3.800
19 HD2 PRO 3 HD2 PRO 3 8.241 -3.302 3.593
20 HD3 PRO 3 HD1 PRO 3 7.844 -2.241 4.960
21 H ARG 4 HN ARG 4 6.735 -2.095 0.873
22 HA ARG 4 HA ARG 4 5.458 -0.461 -1.021
23 HB2 ARG 4 HB2 ARG 4 5.852 -2.240 -2.643
24 HB3 ARG 4 HB1 ARG 4 7.267 -2.028 -1.626
25 HG2 ARG 4 HG2 ARG 4 6.758 -4.008 -0.391
26 HG3 ARG 4 HG1 ARG 4 5.192 -4.155 -1.185
27 HD2 ARG 4 HD2 ARG 4 6.331 -4.489 -3.334
28 HD3 ARG 4 HD1 ARG 4 7.889 -4.393 -2.510
29 HE ARG 4 HE ARG 4 7.133 -6.381 -1.218
30 HH11 ARG 4 HH11 ARG 4 5.863 -5.761 -4.435
31 HH12 ARG 4 HH12 ARG 4 5.423 -7.409 -4.707
32 HH21 ARG 4 HH21 ARG 4 6.555 -8.552 -1.596
33 HH22 ARG 4 HH22 ARG 4 5.822 -9.007 -3.094
34 H GLN 5 HN GLN 5 4.374 -3.407 0.602
35 HA GLN 5 HA GLN 5 1.923 -3.631 -0.807
36 HB2 GLN 5 HB2 GLN 5 2.804 -4.734 1.858
37 HB3 GLN 5 HB1 GLN 5 1.287 -5.158 1.069
38 HG2 GLN 5 HG2 GLN 5 2.472 -6.136 -0.782
39 HG3 GLN 5 HG1 GLN 5 4.015 -5.604 -0.116
40 HE21 GLN 5 HE21 GLN 5 3.040 -8.275 -0.772
41 HE22 GLN 5 HE22 GLN 5 3.183 -9.199 0.685
42 H ALA 6 HN ALA 6 2.907 -2.052 2.167
43 HA ALA 6 HA ALA 6 0.349 -1.380 3.124
44 HB1 ALA 6 HB1 ALA 6 2.347 -1.267 4.518
45 HB2 ALA 6 HB2 ALA 6 1.512 0.288 4.495
46 HB3 ALA 6 HB3 ALA 6 2.971 0.056 3.533
47 H ARG 7 HN ARG 7 2.608 0.358 1.027
48 HA ARG 7 HA ARG 7 0.998 2.674 0.707
49 HB2 ARG 7 HB2 ARG 7 3.086 1.553 -1.177
50 HB3 ARG 7 HB1 ARG 7 2.453 3.193 -1.197
51 HG2 ARG 7 HG2 ARG 7 3.407 3.600 1.003
52 HG3 ARG 7 HG1 ARG 7 4.000 1.937 1.042
53 HD2 ARG 7 HD2 ARG 7 5.406 2.394 -0.909
54 HD3 ARG 7 HD1 ARG 7 4.811 4.055 -0.950
55 HE ARG 7 HE ARG 7 5.826 3.688 1.583
56 HH11 ARG 7 HH11 ARG 7 7.097 3.521 -1.678
57 HH12 ARG 7 HH12 ARG 7 8.695 3.992 -1.224
58 HH21 ARG 7 HH21 ARG 7 7.955 4.299 2.201
59 HH22 ARG 7 HH22 ARG 7 9.189 4.423 0.997
60 H ALA 8 HN ALA 8 1.322 -0.331 -1.062
61 HA ALA 8 HA ALA 8 -0.390 0.293 -3.210
62 HB1 ALA 8 HB1 ALA 8 -0.505 -2.103 -3.606
63 HB2 ALA 8 HB2 ALA 8 0.155 -2.416 -2.001
64 HB3 ALA 8 HB3 ALA 8 1.145 -1.619 -3.222
65 H ALA 9 HN ALA 9 -1.011 -1.060 -0.019
66 HA ALA 9 HA ALA 9 -3.730 -1.673 -0.367
67 HB1 ALA 9 HB1 ALA 9 -2.324 -0.828 2.167
68 HB2 ALA 9 HB2 ALA 9 -2.378 -2.469 1.528
69 HB3 ALA 9 HB3 ALA 9 -3.864 -1.682 2.062
70 H ARG 10 HN ARG 10 -2.082 1.278 0.631
71 HA ARG 10 HA ARG 10 -4.381 2.785 1.230
72 HB2 ARG 10 HB2 ARG 10 -2.098 3.393 1.944
73 HB3 ARG 10 HB1 ARG 10 -1.672 3.720 0.270
74 HG2 ARG 10 HG2 ARG 10 -3.528 5.427 0.269
75 HG3 ARG 10 HG1 ARG 10 -3.594 5.195 2.016
76 HD2 ARG 10 HD2 ARG 10 -1.253 5.850 2.200
77 HD3 ARG 10 HD1 ARG 10 -1.163 6.047 0.454
78 HE ARG 10 HE ARG 10 -2.852 7.693 2.221
79 HH11 ARG 10 HH11 ARG 10 -0.829 7.336 -0.636
80 HH12 ARG 10 HH12 ARG 10 -0.961 8.996 -1.100
81 HH21 ARG 10 HH21 ARG 10 -3.029 9.907 1.602
82 HH22 ARG 10 HH22 ARG 10 -2.221 10.465 0.180
83 H ALA 11 HN ALA 11 -2.548 2.249 -1.730
84 HA ALA 11 HA ALA 11 -3.842 4.203 -3.310
85 HB1 ALA 11 HB1 ALA 11 -1.684 3.238 -3.918
86 HB2 ALA 11 HB2 ALA 11 -2.859 3.052 -5.221
87 HB3 ALA 11 HB3 ALA 11 -2.455 1.677 -4.193
88 H ALA 12 HN ALA 12 -4.539 0.792 -2.719
89 HA ALA 12 HA ALA 12 -6.712 0.805 -4.630
90 HB1 ALA 12 HB1 ALA 12 -7.061 -1.518 -3.950
91 HB2 ALA 12 HB2 ALA 12 -5.865 -1.326 -2.669
92 HB3 ALA 12 HB3 ALA 12 -5.374 -1.214 -4.359
93 H DAL 13 HN DAL 13 -6.300 1.017 -1.163
94 HA DAL 13 HA DAL 13 -9.132 1.729 -0.932
95 HB1 DAL 13 HB1 DAL 13 -8.506 2.712 1.226
96 HB2 DAL 13 HB2 DAL 13 -7.522 3.359 -0.086
97 HB3 DAL 13 HB3 DAL 13 -6.852 2.145 1.004
98 H CYS 14 HN CYS 14 -6.659 -0.269 0.620
99 HA CYS 14 HA CYS 14 -8.796 -2.043 1.586
100 HB2 CYS 14 HB2 CYS 14 -6.137 -3.177 1.688
101 HB3 CYS 14 HB1 CYS 14 -7.572 -3.773 0.868
102 HN1 NH2 15 HN1 NH2 15 -8.162 -0.044 4.034
103 HN2 NH2 15 HN2 NH2 15 -9.053 -1.517 4.012
104 HB11 B0I 101 HB12 B0I 15 -2.211 -4.839 4.624
105 H1 B0I 101 HB11 B0I 15 -0.979 -5.941 5.227
106 HD1 B0I 101 HD1 B0I 15 -2.279 -4.351 2.219
107 HD2 B0I 101 HD2 B0I 15 0.089 -7.478 3.799
108 HE2 B0I 101 HE2 B0I 15 0.227 -8.522 1.575
109 HZ1 B0I 101 HZ1 B0I 15 -0.899 -7.471 -0.346
110 H2 B0I 101 HB21 B0I 15 -6.244 -4.886 -0.569
111 HB21 B0I 101 HB22 B0I 15 -6.198 -4.247 -2.210
112 HD3 B0I 101 HD3 B0I 15 -4.221 -5.269 0.672
113 HD4 B0I 101 HD4 B0I 15 -4.094 -3.610 -3.242
114 HE4 B0I 101 HE4 B0I 15 -1.677 -4.043 -3.353
115 HZ2 B0I 101 HZ2 B0I 15 -0.525 -5.093 -1.445
Start of MODEL 15
1 HA1 H00 1 HA1 H00 1 3.594 -6.690 6.572
2 HA2 H00 1 HA2 H00 1 3.158 -6.788 4.865
3 HB1 H00 1 HB1 H00 1 2.347 -4.510 6.669
4 HB2 H00 1 HB2 H00 1 1.337 -5.931 6.378
5 HG1 H00 1 HG1 H00 1 1.561 -5.406 3.909
6 HG2 H00 1 HG2 H00 1 2.229 -3.849 4.404
7 H THR 2 HN THR 2 4.668 -6.053 3.531
8 HA THR 2 HA THR 2 6.848 -4.457 4.494
9 HB THR 2 HB THR 2 7.668 -4.577 2.152
10 HG1 THR 2 HG1 THR 2 6.305 -6.083 0.793
11 HG21 THR 2 HG21 THR 2 6.675 -7.223 3.228
12 HG22 THR 2 HG22 THR 2 8.178 -6.421 3.685
13 HG23 THR 2 HG23 THR 2 7.960 -7.015 2.039
14 HA PRO 3 HA PRO 3 5.585 -0.315 3.552
15 HB2 PRO 3 HB2 PRO 3 7.866 -0.179 1.626
16 HB3 PRO 3 HB1 PRO 3 7.433 0.932 2.934
17 HG2 PRO 3 HG2 PRO 3 9.453 -0.754 3.245
18 HG3 PRO 3 HG1 PRO 3 8.323 -0.449 4.579
19 HD2 PRO 3 HD2 PRO 3 8.520 -2.809 2.763
20 HD3 PRO 3 HD1 PRO 3 8.121 -2.747 4.492
21 H ARG 4 HN ARG 4 6.626 -2.208 0.741
22 HA ARG 4 HA ARG 4 5.317 -0.762 -1.270
23 HB2 ARG 4 HB2 ARG 4 5.767 -3.747 -1.193
24 HB3 ARG 4 HB1 ARG 4 5.485 -2.771 -2.623
25 HG2 ARG 4 HG2 ARG 4 7.615 -1.625 -2.253
26 HG3 ARG 4 HG1 ARG 4 7.877 -2.623 -0.816
27 HD2 ARG 4 HD2 ARG 4 7.827 -4.634 -2.193
28 HD3 ARG 4 HD1 ARG 4 7.535 -3.659 -3.628
29 HE ARG 4 HE ARG 4 9.879 -2.720 -2.496
30 HH11 ARG 4 HH11 ARG 4 8.682 -5.719 -3.864
31 HH12 ARG 4 HH12 ARG 4 10.231 -6.239 -4.432
32 HH21 ARG 4 HH21 ARG 4 11.957 -3.404 -3.269
33 HH22 ARG 4 HH22 ARG 4 12.099 -4.922 -4.092
34 H GLN 5 HN GLN 5 4.266 -3.598 0.559
35 HA GLN 5 HA GLN 5 1.729 -3.859 -0.638
36 HB2 GLN 5 HB2 GLN 5 2.618 -4.721 2.114
37 HB3 GLN 5 HB1 GLN 5 1.181 -5.294 1.275
38 HG2 GLN 5 HG2 GLN 5 2.529 -6.362 -0.403
39 HG3 GLN 5 HG1 GLN 5 3.999 -5.674 0.289
40 HE21 GLN 5 HE21 GLN 5 3.321 -8.452 -0.149
41 HE22 GLN 5 HE22 GLN 5 3.392 -9.219 1.402
42 H ALA 6 HN ALA 6 2.787 -2.184 2.296
43 HA ALA 6 HA ALA 6 0.238 -1.463 3.233
44 HB1 ALA 6 HB1 ALA 6 2.851 -0.017 3.653
45 HB2 ALA 6 HB2 ALA 6 2.259 -1.371 4.614
46 HB3 ALA 6 HB3 ALA 6 1.392 0.164 4.627
47 H ARG 7 HN ARG 7 2.502 0.268 1.120
48 HA ARG 7 HA ARG 7 0.865 2.590 0.872
49 HB2 ARG 7 HB2 ARG 7 3.042 1.604 -0.977
50 HB3 ARG 7 HB1 ARG 7 2.377 3.234 -0.930
51 HG2 ARG 7 HG2 ARG 7 3.261 3.592 1.266
52 HG3 ARG 7 HG1 ARG 7 3.774 1.904 1.356
53 HD2 ARG 7 HD2 ARG 7 5.258 2.333 -0.601
54 HD3 ARG 7 HD1 ARG 7 4.843 4.043 -0.475
55 HE ARG 7 HE ARG 7 5.696 3.569 1.986
56 HH11 ARG 7 HH11 ARG 7 7.085 2.621 -1.087
57 HH12 ARG 7 HH12 ARG 7 8.708 2.580 -0.490
58 HH21 ARG 7 HH21 ARG 7 7.859 3.510 2.784
59 HH22 ARG 7 HH22 ARG 7 9.149 3.097 1.706
60 H ALA 8 HN ALA 8 1.263 -0.353 -0.984
61 HA ALA 8 HA ALA 8 -0.382 0.371 -3.167
62 HB1 ALA 8 HB1 ALA 8 1.162 -1.528 -3.247
63 HB2 ALA 8 HB2 ALA 8 -0.481 -2.016 -3.664
64 HB3 ALA 8 HB3 ALA 8 0.171 -2.385 -2.068
65 H ALA 9 HN ALA 9 -1.066 -1.194 -0.076
66 HA ALA 9 HA ALA 9 -3.781 -1.757 -0.502
67 HB1 ALA 9 HB1 ALA 9 -2.502 -2.676 1.377
68 HB2 ALA 9 HB2 ALA 9 -3.956 -1.850 1.940
69 HB3 ALA 9 HB3 ALA 9 -2.384 -1.066 2.087
70 H ARG 10 HN ARG 10 -2.158 1.082 0.846
71 HA ARG 10 HA ARG 10 -4.429 2.602 1.425
72 HB2 ARG 10 HB2 ARG 10 -2.178 3.132 2.248
73 HB3 ARG 10 HB1 ARG 10 -1.664 3.508 0.612
74 HG2 ARG 10 HG2 ARG 10 -3.291 5.347 0.549
75 HG3 ARG 10 HG1 ARG 10 -3.728 4.971 2.219
76 HD2 ARG 10 HD2 ARG 10 -2.129 6.832 2.081
77 HD3 ARG 10 HD1 ARG 10 -1.466 5.445 2.946
78 HE ARG 10 HE ARG 10 -0.836 5.565 0.121
79 HH11 ARG 10 HH11 ARG 10 0.182 6.410 3.359
80 HH12 ARG 10 HH12 ARG 10 1.856 6.510 2.945
81 HH21 ARG 10 HH21 ARG 10 1.375 5.709 -0.434
82 HH22 ARG 10 HH22 ARG 10 2.541 6.112 0.783
83 H ALA 11 HN ALA 11 -2.522 2.251 -1.512
84 HA ALA 11 HA ALA 11 -3.766 4.312 -2.986
85 HB1 ALA 11 HB1 ALA 11 -2.755 3.247 -4.938
86 HB2 ALA 11 HB2 ALA 11 -2.376 1.825 -3.965
87 HB3 ALA 11 HB3 ALA 11 -1.607 3.370 -3.605
88 H ALA 12 HN ALA 12 -4.348 0.824 -2.810
89 HA ALA 12 HA ALA 12 -6.435 0.837 -4.739
90 HB1 ALA 12 HB1 ALA 12 -5.089 -1.149 -4.249
91 HB2 ALA 12 HB2 ALA 12 -6.817 -1.457 -4.066
92 HB3 ALA 12 HB3 ALA 12 -5.808 -1.228 -2.639
93 H DAL 13 HN DAL 13 -6.369 1.019 -1.220
94 HA DAL 13 HA DAL 13 -9.264 1.571 -1.302
95 HB1 DAL 13 HB1 DAL 13 -7.215 2.626 0.642
96 HB2 DAL 13 HB2 DAL 13 -8.940 2.989 0.658
97 HB3 DAL 13 HB3 DAL 13 -7.937 3.528 -0.690
98 H CYS 14 HN CYS 14 -6.788 -0.396 0.022
99 HA CYS 14 HA CYS 14 -8.749 -1.992 1.412
100 HB2 CYS 14 HB2 CYS 14 -5.928 -2.733 1.703
101 HB3 CYS 14 HB1 CYS 14 -7.290 -3.695 1.151
102 HN1 NH2 15 HN1 NH2 15 -8.565 -0.935 4.469
103 HN2 NH2 15 HN2 NH2 15 -9.127 -0.156 3.037
104 HB11 B0I 101 HB12 B0I 15 -2.100 -5.283 5.040
105 H1 B0I 101 HB11 B0I 15 -0.685 -6.227 5.484
106 HD1 B0I 101 HD1 B0I 15 -2.124 -4.552 2.552
107 HD2 B0I 101 HD2 B0I 15 0.025 -7.870 4.046
108 HE2 B0I 101 HE2 B0I 15 0.045 -8.894 1.808
109 HZ1 B0I 101 HZ1 B0I 15 -1.033 -7.732 -0.078
110 H2 B0I 101 HB21 B0I 15 -6.165 -4.965 -0.220
111 HB21 B0I 101 HB22 B0I 15 -6.123 -4.623 -1.949
112 HD3 B0I 101 HD3 B0I 15 -4.220 -5.569 0.885
113 HD4 B0I 101 HD4 B0I 15 -3.952 -3.588 -2.866
114 HE4 B0I 101 HE4 B0I 15 -1.520 -3.936 -2.883
115 HZ2 B0I 101 HZ2 B0I 15 -0.431 -5.103 -1.008
Start of MODEL 16
1 HA1 H00 1 HA1 H00 1 4.617 -6.129 4.999
2 HA2 H00 1 HA2 H00 1 4.101 -5.725 3.359
3 HB1 H00 1 HB1 H00 1 2.844 -4.507 5.814
4 HB2 H00 1 HB2 H00 1 2.254 -6.004 5.086
5 HG1 H00 1 HG1 H00 1 2.205 -4.612 2.893
6 HG2 H00 1 HG2 H00 1 2.228 -3.224 3.982
7 H THR 2 HN THR 2 5.390 -4.260 2.462
8 HA THR 2 HA THR 2 7.018 -2.502 4.060
9 HB THR 2 HB THR 2 7.933 -1.733 1.930
10 HG1 THR 2 HG1 THR 2 6.937 -2.925 0.003
11 HG21 THR 2 HG21 THR 2 8.763 -3.878 2.772
12 HG22 THR 2 HG22 THR 2 8.724 -3.874 1.008
13 HG23 THR 2 HG23 THR 2 7.473 -4.722 1.916
14 HA PRO 3 HA PRO 3 4.556 1.226 4.055
15 HB2 PRO 3 HB2 PRO 3 6.786 2.586 2.616
16 HB3 PRO 3 HB1 PRO 3 5.974 3.048 4.119
17 HG2 PRO 3 HG2 PRO 3 8.411 1.993 4.177
18 HG3 PRO 3 HG1 PRO 3 7.201 1.547 5.396
19 HD2 PRO 3 HD2 PRO 3 8.157 0.012 3.020
20 HD3 PRO 3 HD1 PRO 3 7.724 -0.571 4.641
21 H ARG 4 HN ARG 4 6.270 0.382 1.108
22 HA ARG 4 HA ARG 4 4.738 1.944 -0.703
23 HB2 ARG 4 HB2 ARG 4 6.210 -0.628 -1.290
24 HB3 ARG 4 HB1 ARG 4 5.767 0.619 -2.443
25 HG2 ARG 4 HG2 ARG 4 7.309 2.174 -1.346
26 HG3 ARG 4 HG1 ARG 4 7.749 0.902 -0.202
27 HD2 ARG 4 HD2 ARG 4 8.552 -0.484 -2.054
28 HD3 ARG 4 HD1 ARG 4 8.125 0.790 -3.192
29 HE ARG 4 HE ARG 4 9.869 1.808 -1.222
30 HH11 ARG 4 HH11 ARG 4 9.848 -0.278 -4.044
31 HH12 ARG 4 HH12 ARG 4 11.515 -0.013 -4.420
32 HH21 ARG 4 HH21 ARG 4 12.095 2.166 -1.718
33 HH22 ARG 4 HH22 ARG 4 12.805 1.374 -3.078
34 H GLN 5 HN GLN 5 4.628 -1.463 0.264
35 HA GLN 5 HA GLN 5 2.380 -2.161 -1.304
36 HB2 GLN 5 HB2 GLN 5 3.573 -3.400 1.168
37 HB3 GLN 5 HB1 GLN 5 2.216 -4.107 0.297
38 HG2 GLN 5 HG2 GLN 5 3.541 -4.444 -1.646
39 HG3 GLN 5 HG1 GLN 5 4.868 -3.500 -0.972
40 HE21 GLN 5 HE21 GLN 5 4.744 -6.269 -1.937
41 HE22 GLN 5 HE22 GLN 5 5.319 -7.241 -0.621
42 H ALA 6 HN ALA 6 2.728 -1.041 2.021
43 HA ALA 6 HA ALA 6 0.044 -1.284 2.798
44 HB1 ALA 6 HB1 ALA 6 1.852 -0.866 4.390
45 HB2 ALA 6 HB2 ALA 6 0.589 0.357 4.536
46 HB3 ALA 6 HB3 ALA 6 2.095 0.739 3.702
47 H ARG 7 HN ARG 7 1.797 1.349 1.196
48 HA ARG 7 HA ARG 7 -0.218 3.255 1.143
49 HB2 ARG 7 HB2 ARG 7 2.156 3.618 0.592
50 HB3 ARG 7 HB1 ARG 7 1.934 2.687 -0.885
51 HG2 ARG 7 HG2 ARG 7 0.303 4.286 -1.652
52 HG3 ARG 7 HG1 ARG 7 0.529 5.164 -0.146
53 HD2 ARG 7 HD2 ARG 7 1.832 6.267 -1.847
54 HD3 ARG 7 HD1 ARG 7 2.940 5.436 -0.753
55 HE ARG 7 HE ARG 7 2.080 4.162 -3.250
56 HH11 ARG 7 HH11 ARG 7 4.660 5.432 -1.237
57 HH12 ARG 7 HH12 ARG 7 5.917 4.783 -2.232
58 HH21 ARG 7 HH21 ARG 7 3.740 3.316 -4.559
59 HH22 ARG 7 HH22 ARG 7 5.394 3.587 -4.130
60 H ALA 8 HN ALA 8 0.781 0.921 -1.250
61 HA ALA 8 HA ALA 8 -1.211 1.326 -3.162
62 HB1 ALA 8 HB1 ALA 8 0.218 -1.257 -2.537
63 HB2 ALA 8 HB2 ALA 8 0.829 0.028 -3.579
64 HB3 ALA 8 HB3 ALA 8 -0.618 -0.868 -4.039
65 H ALA 9 HN ALA 9 -1.157 -0.859 -0.375
66 HA ALA 9 HA ALA 9 -3.610 -2.139 -0.838
67 HB1 ALA 9 HB1 ALA 9 -3.548 -2.718 1.539
68 HB2 ALA 9 HB2 ALA 9 -2.269 -1.532 1.798
69 HB3 ALA 9 HB3 ALA 9 -1.969 -2.945 0.788
70 H ARG 10 HN ARG 10 -2.805 0.844 0.839
71 HA ARG 10 HA ARG 10 -5.461 1.357 1.729
72 HB2 ARG 10 HB2 ARG 10 -3.028 3.108 1.468
73 HB3 ARG 10 HB1 ARG 10 -4.555 3.684 2.115
74 HG2 ARG 10 HG2 ARG 10 -4.436 2.028 3.900
75 HG3 ARG 10 HG1 ARG 10 -2.912 1.428 3.242
76 HD2 ARG 10 HD2 ARG 10 -2.557 2.952 5.128
77 HD3 ARG 10 HD1 ARG 10 -1.870 3.583 3.632
78 HE ARG 10 HE ARG 10 -4.481 4.574 3.938
79 HH11 ARG 10 HH11 ARG 10 -1.315 4.888 5.386
80 HH12 ARG 10 HH12 ARG 10 -1.556 6.525 5.887
81 HH21 ARG 10 HH21 ARG 10 -4.812 6.752 4.584
82 HH22 ARG 10 HH22 ARG 10 -3.560 7.587 5.433
83 H ALA 11 HN ALA 11 -3.599 2.227 -1.109
84 HA ALA 11 HA ALA 11 -5.433 4.100 -2.170
85 HB1 ALA 11 HB1 ALA 11 -4.227 3.824 -4.264
86 HB2 ALA 11 HB2 ALA 11 -3.445 2.372 -3.637
87 HB3 ALA 11 HB3 ALA 11 -3.101 3.942 -2.911
88 H ALA 12 HN ALA 12 -5.147 0.611 -2.408
89 HA ALA 12 HA ALA 12 -7.249 0.401 -4.371
90 HB1 ALA 12 HB1 ALA 12 -6.931 -2.004 -4.167
91 HB2 ALA 12 HB2 ALA 12 -5.870 -1.756 -2.780
92 HB3 ALA 12 HB3 ALA 12 -5.385 -1.181 -4.376
93 H DAL 13 HN DAL 13 -6.967 0.279 -0.923
94 HA DAL 13 HA DAL 13 -9.870 0.061 -0.740
95 HB1 DAL 13 HB1 DAL 13 -8.787 1.949 0.383
96 HB2 DAL 13 HB2 DAL 13 -7.868 0.823 1.381
97 HB3 DAL 13 HB3 DAL 13 -9.623 0.901 1.529
98 H CYS 14 HN CYS 14 -6.951 -1.459 0.548
99 HA CYS 14 HA CYS 14 -8.643 -3.579 1.673
100 HB2 CYS 14 HB2 CYS 14 -6.385 -4.944 0.988
101 HB3 CYS 14 HB1 CYS 14 -7.846 -4.887 0.013
102 HN1 NH2 15 HN1 NH2 15 -5.141 -3.526 1.660
103 HN2 NH2 15 HN2 NH2 15 -5.075 -3.817 3.358
104 HB11 B0I 101 HB12 B0I 15 -1.117 -6.400 3.778
105 H1 B0I 101 HB11 B0I 15 0.581 -6.775 4.038
106 HD1 B0I 101 HD1 B0I 15 -1.602 -5.113 1.602
107 HD2 B0I 101 HD2 B0I 15 1.859 -7.458 2.246
108 HE2 B0I 101 HE2 B0I 15 2.175 -7.697 -0.182
109 HZ1 B0I 101 HZ1 B0I 15 0.586 -6.633 -1.738
110 H2 B0I 101 HB21 B0I 15 -5.403 -5.852 -0.888
111 HB21 B0I 101 HB22 B0I 15 -5.679 -5.285 -2.536
112 HD3 B0I 101 HD3 B0I 15 -3.233 -6.035 -0.086
113 HD4 B0I 101 HD4 B0I 15 -4.003 -3.537 -3.445
114 HE4 B0I 101 HE4 B0I 15 -1.588 -3.169 -3.728
115 HZ2 B0I 101 HZ2 B0I 15 0.009 -4.234 -2.188
Start of MODEL 17
1 HA1 H00 1 HA1 H00 1 4.378 -6.228 4.975
2 HA2 H00 1 HA2 H00 1 3.938 -5.787 3.323
3 HB1 H00 1 HB1 H00 1 2.696 -4.517 5.756
4 HB2 H00 1 HB2 H00 1 2.024 -5.948 4.970
5 HG1 H00 1 HG1 H00 1 2.163 -4.497 2.814
6 HG2 H00 1 HG2 H00 1 2.235 -3.145 3.947
7 H THR 2 HN THR 2 5.324 -4.395 2.468
8 HA THR 2 HA THR 2 6.952 -2.713 4.149
9 HB THR 2 HB THR 2 7.895 -1.967 1.907
10 HG1 THR 2 HG1 THR 2 7.086 -4.055 0.483
11 HG21 THR 2 HG21 THR 2 8.943 -3.714 3.290
12 HG22 THR 2 HG22 THR 2 9.138 -4.036 1.569
13 HG23 THR 2 HG23 THR 2 7.935 -4.928 2.502
14 HA PRO 3 HA PRO 3 4.863 1.173 4.046
15 HB2 PRO 3 HB2 PRO 3 7.126 2.219 2.390
16 HB3 PRO 3 HB1 PRO 3 6.377 2.915 3.836
17 HG2 PRO 3 HG2 PRO 3 8.709 1.671 4.019
18 HG3 PRO 3 HG1 PRO 3 7.469 1.445 5.268
19 HD2 PRO 3 HD2 PRO 3 8.333 -0.403 3.099
20 HD3 PRO 3 HD1 PRO 3 7.764 -0.773 4.738
21 H ARG 4 HN ARG 4 6.393 0.400 0.904
22 HA ARG 4 HA ARG 4 4.643 1.972 -0.666
23 HB2 ARG 4 HB2 ARG 4 6.145 -0.524 -1.467
24 HB3 ARG 4 HB1 ARG 4 5.401 0.620 -2.576
25 HG2 ARG 4 HG2 ARG 4 6.904 2.373 -1.693
26 HG3 ARG 4 HG1 ARG 4 7.674 1.124 -0.707
27 HD2 ARG 4 HD2 ARG 4 8.950 1.532 -2.753
28 HD3 ARG 4 HD1 ARG 4 8.292 -0.102 -2.724
29 HE ARG 4 HE ARG 4 6.405 1.205 -4.106
30 HH11 ARG 4 HH11 ARG 4 9.903 1.246 -4.414
31 HH12 ARG 4 HH12 ARG 4 9.878 1.488 -6.126
32 HH21 ARG 4 HH21 ARG 4 6.376 1.530 -6.388
33 HH22 ARG 4 HH22 ARG 4 7.871 1.639 -7.253
34 H GLN 5 HN GLN 5 4.620 -1.459 0.125
35 HA GLN 5 HA GLN 5 2.274 -2.137 -1.264
36 HB2 GLN 5 HB2 GLN 5 3.533 -3.374 1.184
37 HB3 GLN 5 HB1 GLN 5 2.161 -4.079 0.332
38 HG2 GLN 5 HG2 GLN 5 3.492 -4.331 -1.667
39 HG3 GLN 5 HG1 GLN 5 4.856 -3.528 -0.890
40 HE21 GLN 5 HE21 GLN 5 4.607 -6.211 -2.039
41 HE22 GLN 5 HE22 GLN 5 5.054 -7.310 -0.776
42 H ALA 6 HN ALA 6 2.765 -0.910 1.999
43 HA ALA 6 HA ALA 6 0.096 -1.187 2.881
44 HB1 ALA 6 HB1 ALA 6 2.186 0.792 3.784
45 HB2 ALA 6 HB2 ALA 6 1.981 -0.845 4.408
46 HB3 ALA 6 HB3 ALA 6 0.716 0.359 4.658
47 H ARG 7 HN ARG 7 1.794 1.399 1.193
48 HA ARG 7 HA ARG 7 -0.345 3.286 1.298
49 HB2 ARG 7 HB2 ARG 7 1.925 3.087 -0.691
50 HB3 ARG 7 HB1 ARG 7 0.899 4.492 -0.434
51 HG2 ARG 7 HG2 ARG 7 1.782 4.824 1.755
52 HG3 ARG 7 HG1 ARG 7 2.644 3.283 1.675
53 HD2 ARG 7 HD2 ARG 7 3.959 4.181 -0.227
54 HD3 ARG 7 HD1 ARG 7 3.168 5.738 0.007
55 HE ARG 7 HE ARG 7 4.194 5.185 2.447
56 HH11 ARG 7 HH11 ARG 7 5.570 5.288 -0.768
57 HH12 ARG 7 HH12 ARG 7 7.142 5.756 -0.225
58 HH21 ARG 7 HH21 ARG 7 6.292 5.816 3.175
59 HH22 ARG 7 HH22 ARG 7 7.550 6.060 2.021
60 H ALA 8 HN ALA 8 0.753 0.916 -1.054
61 HA ALA 8 HA ALA 8 -1.143 1.461 -3.065
62 HB1 ALA 8 HB1 ALA 8 -0.587 -0.751 -3.944
63 HB2 ALA 8 HB2 ALA 8 0.218 -1.160 -2.429
64 HB3 ALA 8 HB3 ALA 8 0.869 0.117 -3.456
65 H ALA 9 HN ALA 9 -1.212 -0.668 -0.257
66 HA ALA 9 HA ALA 9 -3.663 -1.934 -0.760
67 HB1 ALA 9 HB1 ALA 9 -3.679 -2.461 1.623
68 HB2 ALA 9 HB2 ALA 9 -2.416 -1.265 1.908
69 HB3 ALA 9 HB3 ALA 9 -2.070 -2.700 0.942
70 H ARG 10 HN ARG 10 -2.878 1.089 0.907
71 HA ARG 10 HA ARG 10 -5.489 1.702 1.742
72 HB2 ARG 10 HB2 ARG 10 -3.507 2.811 2.654
73 HB3 ARG 10 HB1 ARG 10 -3.187 3.547 1.089
74 HG2 ARG 10 HG2 ARG 10 -5.361 4.720 1.254
75 HG3 ARG 10 HG1 ARG 10 -5.542 4.042 2.873
76 HD2 ARG 10 HD2 ARG 10 -3.241 5.779 1.997
77 HD3 ARG 10 HD1 ARG 10 -4.670 6.374 2.836
78 HE ARG 10 HE ARG 10 -3.350 4.235 4.221
79 HH11 ARG 10 HH11 ARG 10 -3.335 7.699 3.658
80 HH12 ARG 10 HH12 ARG 10 -2.607 8.072 5.184
81 HH21 ARG 10 HH21 ARG 10 -2.380 4.729 6.235
82 HH22 ARG 10 HH22 ARG 10 -2.054 6.379 6.646
83 H ALA 11 HN ALA 11 -3.727 2.322 -1.233
84 HA ALA 11 HA ALA 11 -5.610 4.089 -2.385
85 HB1 ALA 11 HB1 ALA 11 -3.585 2.319 -3.751
86 HB2 ALA 11 HB2 ALA 11 -3.292 3.952 -3.155
87 HB3 ALA 11 HB3 ALA 11 -4.425 3.687 -4.481
88 H ALA 12 HN ALA 12 -5.169 0.583 -2.599
89 HA ALA 12 HA ALA 12 -7.323 0.260 -4.478
90 HB1 ALA 12 HB1 ALA 12 -5.388 -1.239 -4.487
91 HB2 ALA 12 HB2 ALA 12 -6.898 -2.122 -4.263
92 HB3 ALA 12 HB3 ALA 12 -5.839 -1.824 -2.885
93 H DAL 13 HN DAL 13 -6.944 0.038 -1.016
94 HA DAL 13 HA DAL 13 -9.848 -0.286 -0.781
95 HB1 DAL 13 HB1 DAL 13 -9.612 0.624 1.460
96 HB2 DAL 13 HB2 DAL 13 -8.854 1.695 0.280
97 HB3 DAL 13 HB3 DAL 13 -7.857 0.644 1.285
98 H CYS 14 HN CYS 14 -6.849 -1.423 0.753
99 HA CYS 14 HA CYS 14 -8.305 -3.811 1.652
100 HB2 CYS 14 HB2 CYS 14 -5.507 -4.311 1.027
101 HB3 CYS 14 HB1 CYS 14 -6.939 -5.208 0.548
102 HN1 NH2 15 HN1 NH2 15 -8.429 -2.848 3.702
103 HN2 NH2 15 HN2 NH2 15 -7.084 -2.974 4.773
104 HB11 B0I 101 HB12 B0I 15 -1.288 -6.104 3.603
105 H1 B0I 101 HB11 B0I 15 0.387 -6.570 3.875
106 HD1 B0I 101 HD1 B0I 15 -1.746 -4.854 1.450
107 HD2 B0I 101 HD2 B0I 15 1.702 -7.209 2.090
108 HE2 B0I 101 HE2 B0I 15 2.026 -7.428 -0.340
109 HZ1 B0I 101 HZ1 B0I 15 0.446 -6.343 -1.887
110 H2 B0I 101 HB21 B0I 15 -5.474 -5.833 -1.253
111 HB21 B0I 101 HB22 B0I 15 -5.740 -5.120 -2.845
112 HD3 B0I 101 HD3 B0I 15 -3.345 -5.908 -0.347
113 HD4 B0I 101 HD4 B0I 15 -4.139 -3.263 -3.581
114 HE4 B0I 101 HE4 B0I 15 -1.740 -2.740 -3.748
115 HZ2 B0I 101 HZ2 B0I 15 -0.141 -3.806 -2.210
Start of MODEL 18
1 HA1 H00 1 HA1 H00 1 3.812 -6.258 3.200
2 HA2 H00 1 HA2 H00 1 3.354 -5.645 1.608
3 HB1 H00 1 HB1 H00 1 2.142 -4.783 4.237
4 HB2 H00 1 HB2 H00 1 1.404 -5.907 3.092
5 HG1 H00 1 HG1 H00 1 1.408 -4.136 1.385
6 HG2 H00 1 HG2 H00 1 2.077 -3.015 2.573
7 H THR 2 HN THR 2 4.585 -4.050 0.858
8 HA THR 2 HA THR 2 6.429 -2.690 2.599
9 HB THR 2 HB THR 2 7.152 -1.517 0.519
10 HG1 THR 2 HG1 THR 2 5.896 -2.986 -1.302
11 HG21 THR 2 HG21 THR 2 8.030 -3.497 -0.639
12 HG22 THR 2 HG22 THR 2 6.882 -4.513 0.231
13 HG23 THR 2 HG23 THR 2 8.158 -3.674 1.111
14 HA PRO 3 HA PRO 3 4.194 1.028 3.547
15 HB2 PRO 3 HB2 PRO 3 6.433 2.558 2.302
16 HB3 PRO 3 HB1 PRO 3 5.721 2.720 3.915
17 HG2 PRO 3 HG2 PRO 3 8.081 1.551 3.619
18 HG3 PRO 3 HG1 PRO 3 6.888 0.892 4.756
19 HD2 PRO 3 HD2 PRO 3 7.649 -0.077 2.031
20 HD3 PRO 3 HD1 PRO 3 7.274 -1.009 3.496
21 H ARG 4 HN ARG 4 5.678 0.802 0.371
22 HA ARG 4 HA ARG 4 4.145 2.789 -0.937
23 HB2 ARG 4 HB2 ARG 4 5.355 0.304 -2.158
24 HB3 ARG 4 HB1 ARG 4 4.927 1.789 -2.996
25 HG2 ARG 4 HG2 ARG 4 6.643 2.991 -1.773
26 HG3 ARG 4 HG1 ARG 4 7.044 1.517 -0.889
27 HD2 ARG 4 HD2 ARG 4 7.629 0.434 -3.022
28 HD3 ARG 4 HD1 ARG 4 7.301 1.949 -3.860
29 HE ARG 4 HE ARG 4 9.120 2.548 -1.883
30 HH11 ARG 4 HH11 ARG 4 9.034 0.451 -4.694
31 HH12 ARG 4 HH12 ARG 4 10.734 0.563 -4.986
32 HH21 ARG 4 HH21 ARG 4 11.377 2.684 -2.261
33 HH22 ARG 4 HH22 ARG 4 12.067 1.834 -3.597
34 H GLN 5 HN GLN 5 3.831 -0.732 -0.728
35 HA GLN 5 HA GLN 5 1.435 -0.940 -2.187
36 HB2 GLN 5 HB2 GLN 5 2.690 -2.727 -0.109
37 HB3 GLN 5 HB1 GLN 5 1.215 -3.154 -0.972
38 HG2 GLN 5 HG2 GLN 5 2.366 -3.177 -3.061
39 HG3 GLN 5 HG1 GLN 5 3.823 -2.514 -2.322
40 HE21 GLN 5 HE21 GLN 5 3.384 -4.991 -3.819
41 HE22 GLN 5 HE22 GLN 5 3.920 -6.271 -2.782
42 H ALA 6 HN ALA 6 2.093 -0.505 1.247
43 HA ALA 6 HA ALA 6 -0.548 -0.768 2.172
44 HB1 ALA 6 HB1 ALA 6 0.233 0.404 4.172
45 HB2 ALA 6 HB2 ALA 6 1.702 0.882 3.323
46 HB3 ALA 6 HB3 ALA 6 1.391 -0.822 3.658
47 H ARG 7 HN ARG 7 1.296 2.086 1.118
48 HA ARG 7 HA ARG 7 -0.671 3.992 1.589
49 HB2 ARG 7 HB2 ARG 7 1.613 4.618 1.249
50 HB3 ARG 7 HB1 ARG 7 1.643 3.852 -0.334
51 HG2 ARG 7 HG2 ARG 7 0.180 5.473 -1.230
52 HG3 ARG 7 HG1 ARG 7 -0.121 6.102 0.386
53 HD2 ARG 7 HD2 ARG 7 1.424 7.559 -0.856
54 HD3 ARG 7 HD1 ARG 7 2.220 6.831 0.538
55 HE ARG 7 HE ARG 7 2.591 5.244 -1.778
56 HH11 ARG 7 HH11 ARG 7 3.693 8.242 -0.317
57 HH12 ARG 7 HH12 ARG 7 5.242 8.195 -1.076
58 HH21 ARG 7 HH21 ARG 7 4.631 5.183 -2.790
59 HH22 ARG 7 HH22 ARG 7 5.783 6.438 -2.493
60 H ALA 8 HN ALA 8 0.259 2.248 -1.318
61 HA ALA 8 HA ALA 8 -1.652 3.298 -3.060
62 HB1 ALA 8 HB1 ALA 8 0.316 2.046 -3.806
63 HB2 ALA 8 HB2 ALA 8 -1.172 1.395 -4.496
64 HB3 ALA 8 HB3 ALA 8 -0.384 0.564 -3.154
65 H ALA 9 HN ALA 9 -1.835 0.548 -0.846
66 HA ALA 9 HA ALA 9 -4.287 -0.505 -1.717
67 HB1 ALA 9 HB1 ALA 9 -3.174 -0.504 1.087
68 HB2 ALA 9 HB2 ALA 9 -2.764 -1.663 -0.175
69 HB3 ALA 9 HB3 ALA 9 -4.411 -1.591 0.452
70 H ARG 10 HN ARG 10 -3.545 1.937 0.721
71 HA ARG 10 HA ARG 10 -6.236 2.414 1.476
72 HB2 ARG 10 HB2 ARG 10 -3.796 4.183 1.702
73 HB3 ARG 10 HB1 ARG 10 -5.341 4.504 2.475
74 HG2 ARG 10 HG2 ARG 10 -5.123 2.480 3.798
75 HG3 ARG 10 HG1 ARG 10 -3.597 2.105 2.992
76 HD2 ARG 10 HD2 ARG 10 -2.623 4.164 3.874
77 HD3 ARG 10 HD1 ARG 10 -4.149 4.556 4.662
78 HE ARG 10 HE ARG 10 -3.313 2.019 5.515
79 HH11 ARG 10 HH11 ARG 10 -2.423 5.396 5.851
80 HH12 ARG 10 HH12 ARG 10 -1.661 5.185 7.388
81 HH21 ARG 10 HH21 ARG 10 -2.316 1.730 7.561
82 HH22 ARG 10 HH22 ARG 10 -1.603 3.084 8.371
83 H ALA 11 HN ALA 11 -4.074 3.845 -0.896
84 HA ALA 11 HA ALA 11 -5.776 5.958 -1.679
85 HB1 ALA 11 HB1 ALA 11 -3.369 5.943 -2.138
86 HB2 ALA 11 HB2 ALA 11 -4.312 6.184 -3.609
87 HB3 ALA 11 HB3 ALA 11 -3.597 4.609 -3.268
88 H ALA 12 HN ALA 12 -5.395 2.642 -2.852
89 HA ALA 12 HA ALA 12 -7.209 3.020 -5.050
90 HB1 ALA 12 HB1 ALA 12 -5.379 1.391 -5.167
91 HB2 ALA 12 HB2 ALA 12 -6.948 0.630 -5.427
92 HB3 ALA 12 HB3 ALA 12 -6.132 0.460 -3.873
93 H DAL 13 HN DAL 13 -7.407 1.668 -1.812
94 HA DAL 13 HA DAL 13 -10.331 1.649 -2.106
95 HB1 DAL 13 HB1 DAL 13 -10.437 1.876 0.314
96 HB2 DAL 13 HB2 DAL 13 -9.454 3.161 -0.388
97 HB3 DAL 13 HB3 DAL 13 -8.678 1.794 0.412
98 H CYS 14 HN CYS 14 -7.583 -0.221 -0.948
99 HA CYS 14 HA CYS 14 -9.282 -2.608 -1.005
100 HB2 CYS 14 HB2 CYS 14 -6.438 -3.100 -0.710
101 HB3 CYS 14 HB1 CYS 14 -7.555 -3.694 -1.929
102 HN1 NH2 15 HN1 NH2 15 -10.055 -1.837 1.286
103 HN2 NH2 15 HN2 NH2 15 -9.442 -3.217 2.125
104 HB11 B0I 101 HB12 B0I 15 -2.214 -4.696 2.522
105 H1 B0I 101 HB11 B0I 15 -0.862 -5.769 2.855
106 HD1 B0I 101 HD1 B0I 15 -2.179 -3.458 0.346
107 HD2 B0I 101 HD2 B0I 15 0.294 -6.795 1.113
108 HE2 B0I 101 HE2 B0I 15 0.600 -7.152 -1.301
109 HZ1 B0I 101 HZ1 B0I 15 -0.496 -5.644 -2.910
110 H2 B0I 101 HB21 B0I 15 -5.827 -3.934 -3.345
111 HB21 B0I 101 HB22 B0I 15 -5.702 -2.774 -4.670
112 HD3 B0I 101 HD3 B0I 15 -3.971 -4.424 -1.961
113 HD4 B0I 101 HD4 B0I 15 -3.754 -1.254 -4.788
114 HE4 B0I 101 HE4 B0I 15 -1.331 -1.089 -4.428
115 HZ2 B0I 101 HZ2 B0I 15 -0.219 -2.597 -2.825
Start of MODEL 19
1 HA1 H00 1 HA1 H00 1 3.485 -6.112 3.277
2 HA2 H00 1 HA2 H00 1 3.052 -5.466 1.692
3 HB1 H00 1 HB1 H00 1 1.925 -4.428 4.294
4 HB2 H00 1 HB2 H00 1 1.136 -5.668 3.316
5 HG1 H00 1 HG1 H00 1 1.779 -3.578 1.555
6 HG2 H00 1 HG2 H00 1 1.117 -2.812 3.000
7 H THR 2 HN THR 2 4.484 -4.055 0.952
8 HA THR 2 HA THR 2 6.345 -2.746 2.713
9 HB THR 2 HB THR 2 7.195 -1.696 0.599
10 HG1 THR 2 HG1 THR 2 5.504 -3.414 -0.850
11 HG21 THR 2 HG21 THR 2 6.823 -4.694 0.497
12 HG22 THR 2 HG22 THR 2 8.098 -3.842 1.366
13 HG23 THR 2 HG23 THR 2 8.037 -3.780 -0.396
14 HA PRO 3 HA PRO 3 4.455 1.194 3.487
15 HB2 PRO 3 HB2 PRO 3 6.713 2.438 1.972
16 HB3 PRO 3 HB1 PRO 3 6.085 2.837 3.577
17 HG2 PRO 3 HG2 PRO 3 8.343 1.467 3.332
18 HG3 PRO 3 HG1 PRO 3 7.164 1.047 4.589
19 HD2 PRO 3 HD2 PRO 3 7.771 -0.336 2.020
20 HD3 PRO 3 HD1 PRO 3 7.303 -1.021 3.588
21 H ARG 4 HN ARG 4 5.874 0.913 0.244
22 HA ARG 4 HA ARG 4 4.262 2.823 -1.048
23 HB2 ARG 4 HB2 ARG 4 5.544 0.330 -2.179
24 HB3 ARG 4 HB1 ARG 4 4.906 1.662 -3.131
25 HG2 ARG 4 HG2 ARG 4 6.569 3.156 -2.231
26 HG3 ARG 4 HG1 ARG 4 7.132 1.876 -1.146
27 HD2 ARG 4 HD2 ARG 4 7.981 0.592 -2.937
28 HD3 ARG 4 HD1 ARG 4 7.125 1.558 -4.133
29 HE ARG 4 HE ARG 4 8.678 3.359 -3.687
30 HH11 ARG 4 HH11 ARG 4 9.612 0.237 -2.382
31 HH12 ARG 4 HH12 ARG 4 11.303 0.590 -2.420
32 HH21 ARG 4 HH21 ARG 4 10.918 3.818 -3.740
33 HH22 ARG 4 HH22 ARG 4 12.047 2.633 -3.175
34 H GLN 5 HN GLN 5 3.963 -0.677 -0.808
35 HA GLN 5 HA GLN 5 1.537 -0.918 -2.229
36 HB2 GLN 5 HB2 GLN 5 2.825 -2.686 -0.160
37 HB3 GLN 5 HB1 GLN 5 1.347 -3.125 -1.009
38 HG2 GLN 5 HG2 GLN 5 2.470 -3.207 -3.092
39 HG3 GLN 5 HG1 GLN 5 3.915 -2.457 -2.414
40 HE21 GLN 5 HE21 GLN 5 3.563 -5.017 -3.792
41 HE22 GLN 5 HE22 GLN 5 4.162 -6.221 -2.702
42 H ALA 6 HN ALA 6 2.213 -0.495 1.213
43 HA ALA 6 HA ALA 6 -0.395 -0.914 2.164
44 HB1 ALA 6 HB1 ALA 6 0.342 0.167 4.201
45 HB2 ALA 6 HB2 ALA 6 1.736 0.850 3.364
46 HB3 ALA 6 HB3 ALA 6 1.613 -0.894 3.593
47 H ARG 7 HN ARG 7 1.250 2.070 1.178
48 HA ARG 7 HA ARG 7 -0.990 3.742 1.772
49 HB2 ARG 7 HB2 ARG 7 1.317 4.291 -0.094
50 HB3 ARG 7 HB1 ARG 7 0.224 5.485 0.590
51 HG2 ARG 7 HG2 ARG 7 1.058 5.000 2.819
52 HG3 ARG 7 HG1 ARG 7 2.113 3.750 2.149
53 HD2 ARG 7 HD2 ARG 7 2.238 6.714 1.630
54 HD3 ARG 7 HD1 ARG 7 3.410 5.738 2.516
55 HE ARG 7 HE ARG 7 2.898 5.132 -0.301
56 HH11 ARG 7 HH11 ARG 7 5.088 6.365 2.148
57 HH12 ARG 7 HH12 ARG 7 6.468 6.329 1.109
58 HH21 ARG 7 HH21 ARG 7 4.700 5.098 -1.675
59 HH22 ARG 7 HH22 ARG 7 6.249 5.604 -1.087
60 H ALA 8 HN ALA 8 0.286 2.246 -1.147
61 HA ALA 8 HA ALA 8 -1.496 3.351 -2.997
62 HB1 ALA 8 HB1 ALA 8 0.535 2.137 -3.641
63 HB2 ALA 8 HB2 ALA 8 -0.890 1.497 -4.460
64 HB3 ALA 8 HB3 ALA 8 -0.196 0.629 -3.090
65 H ALA 9 HN ALA 9 -1.776 0.459 -0.983
66 HA ALA 9 HA ALA 9 -4.177 -0.522 -2.048
67 HB1 ALA 9 HB1 ALA 9 -2.757 -1.832 -0.553
68 HB2 ALA 9 HB2 ALA 9 -4.405 -1.738 0.071
69 HB3 ALA 9 HB3 ALA 9 -3.137 -0.739 0.779
70 H ARG 10 HN ARG 10 -3.556 1.730 0.604
71 HA ARG 10 HA ARG 10 -6.266 2.098 1.322
72 HB2 ARG 10 HB2 ARG 10 -3.906 3.942 1.724
73 HB3 ARG 10 HB1 ARG 10 -5.461 4.091 2.528
74 HG2 ARG 10 HG2 ARG 10 -3.534 1.793 2.811
75 HG3 ARG 10 HG1 ARG 10 -3.814 3.069 3.994
76 HD2 ARG 10 HD2 ARG 10 -6.176 2.346 4.136
77 HD3 ARG 10 HD1 ARG 10 -5.802 1.011 3.049
78 HE ARG 10 HE ARG 10 -4.436 1.321 5.638
79 HH11 ARG 10 HH11 ARG 10 -6.287 -0.635 3.375
80 HH12 ARG 10 HH12 ARG 10 -6.218 -2.051 4.360
81 HH21 ARG 10 HH21 ARG 10 -4.362 -0.568 6.941
82 HH22 ARG 10 HH22 ARG 10 -5.128 -2.020 6.383
83 H ALA 11 HN ALA 11 -4.106 3.797 -0.880
84 HA ALA 11 HA ALA 11 -5.888 5.889 -1.544
85 HB1 ALA 11 HB1 ALA 11 -3.615 4.756 -3.169
86 HB2 ALA 11 HB2 ALA 11 -3.472 6.012 -1.940
87 HB3 ALA 11 HB3 ALA 11 -4.391 6.320 -3.415
88 H ALA 12 HN ALA 12 -5.568 2.611 -2.676
89 HA ALA 12 HA ALA 12 -7.224 3.046 -5.004
90 HB1 ALA 12 HB1 ALA 12 -6.247 0.461 -3.800
91 HB2 ALA 12 HB2 ALA 12 -5.417 1.387 -5.048
92 HB3 ALA 12 HB3 ALA 12 -6.986 0.658 -5.388
93 H DAL 13 HN DAL 13 -7.584 1.690 -1.776
94 HA DAL 13 HA DAL 13 -10.474 1.435 -2.302
95 HB1 DAL 13 HB1 DAL 13 -10.903 2.146 -0.012
96 HB2 DAL 13 HB2 DAL 13 -9.998 3.376 -0.893
97 HB3 DAL 13 HB3 DAL 13 -9.172 2.333 0.265
98 H CYS 14 HN CYS 14 -7.658 -0.137 -1.387
99 HA CYS 14 HA CYS 14 -9.130 -2.531 -0.729
100 HB2 CYS 14 HB2 CYS 14 -6.195 -2.592 -0.571
101 HB3 CYS 14 HB1 CYS 14 -7.298 -3.657 -1.428
102 HN1 NH2 15 HN1 NH2 15 -8.827 -2.599 2.667
103 HN2 NH2 15 HN2 NH2 15 -9.927 -2.230 1.391
104 HB11 B0I 101 HB12 B0I 15 -0.973 -6.426 1.376
105 H1 B0I 101 HB11 B0I 15 0.753 -6.072 1.319
106 HD1 B0I 101 HD1 B0I 15 -1.701 -4.048 -0.417
107 HD2 B0I 101 HD2 B0I 15 1.147 -7.164 -0.765
108 HE2 B0I 101 HE2 B0I 15 1.058 -6.994 -3.214
109 HZ1 B0I 101 HZ1 B0I 15 -0.423 -5.340 -4.277
110 H2 B0I 101 HB21 B0I 15 -5.901 -4.098 -3.076
111 HB21 B0I 101 HB22 B0I 15 -6.039 -3.253 -4.620
112 HD3 B0I 101 HD3 B0I 15 -3.773 -4.736 -2.533
113 HD4 B0I 101 HD4 B0I 15 -4.329 -1.114 -4.692
114 HE4 B0I 101 HE4 B0I 15 -1.894 -0.748 -4.712
115 HZ2 B0I 101 HZ2 B0I 15 -0.397 -2.383 -3.638
Start of MODEL 20
1 HA1 H00 1 HA1 H00 1 3.667 -6.324 3.135
2 HA2 H00 1 HA2 H00 1 3.430 -5.683 1.506
3 HB1 H00 1 HB1 H00 1 1.899 -4.723 3.921
4 HB2 H00 1 HB2 H00 1 1.320 -5.996 2.842
5 HG1 H00 1 HG1 H00 1 1.517 -4.390 0.952
6 HG2 H00 1 HG2 H00 1 1.907 -3.130 2.124
7 H THR 2 HN THR 2 4.630 -3.983 0.941
8 HA THR 2 HA THR 2 6.277 -2.704 2.944
9 HB THR 2 HB THR 2 7.241 -1.478 0.973
10 HG1 THR 2 HG1 THR 2 6.316 -3.009 -0.989
11 HG21 THR 2 HG21 THR 2 8.235 -3.582 1.745
12 HG22 THR 2 HG22 THR 2 8.345 -3.437 -0.010
13 HG23 THR 2 HG23 THR 2 7.127 -4.487 0.714
14 HA PRO 3 HA PRO 3 3.987 1.022 3.695
15 HB2 PRO 3 HB2 PRO 3 6.372 2.505 2.675
16 HB3 PRO 3 HB1 PRO 3 5.475 2.725 4.184
17 HG2 PRO 3 HG2 PRO 3 7.824 1.503 4.210
18 HG3 PRO 3 HG1 PRO 3 6.485 0.894 5.205
19 HD2 PRO 3 HD2 PRO 3 7.582 -0.174 2.641
20 HD3 PRO 3 HD1 PRO 3 6.954 -1.049 4.054
21 H ARG 4 HN ARG 4 5.765 0.808 0.663
22 HA ARG 4 HA ARG 4 4.389 2.826 -0.761
23 HB2 ARG 4 HB2 ARG 4 5.634 0.312 -1.887
24 HB3 ARG 4 HB1 ARG 4 5.308 1.803 -2.757
25 HG2 ARG 4 HG2 ARG 4 6.974 2.968 -1.447
26 HG3 ARG 4 HG1 ARG 4 7.247 1.513 -0.482
27 HD2 ARG 4 HD2 ARG 4 7.747 1.803 -3.443
28 HD3 ARG 4 HD1 ARG 4 8.980 1.774 -2.185
29 HE ARG 4 HE ARG 4 7.225 -0.513 -2.832
30 HH11 ARG 4 HH11 ARG 4 10.338 0.772 -1.825
31 HH12 ARG 4 HH12 ARG 4 11.094 -0.779 -1.743
32 HH21 ARG 4 HH21 ARG 4 8.232 -2.576 -2.709
33 HH22 ARG 4 HH22 ARG 4 9.893 -2.690 -2.240
34 H GLN 5 HN GLN 5 3.976 -0.690 -0.622
35 HA GLN 5 HA GLN 5 1.710 -0.839 -2.293
36 HB2 GLN 5 HB2 GLN 5 2.645 -2.686 -0.098
37 HB3 GLN 5 HB1 GLN 5 1.366 -3.069 -1.244
38 HG2 GLN 5 HG2 GLN 5 2.924 -2.994 -3.072
39 HG3 GLN 5 HG1 GLN 5 4.211 -2.455 -1.993
40 HE21 GLN 5 HE21 GLN 5 4.019 -4.817 -3.703
41 HE22 GLN 5 HE22 GLN 5 4.258 -6.177 -2.657
42 H ALA 6 HN ALA 6 2.074 -0.550 1.203
43 HA ALA 6 HA ALA 6 -0.633 -0.794 1.898
44 HB1 ALA 6 HB1 ALA 6 1.188 -0.940 3.529
45 HB2 ALA 6 HB2 ALA 6 -0.010 0.262 4.009
46 HB3 ALA 6 HB3 ALA 6 1.524 0.776 3.307
47 H ARG 7 HN ARG 7 1.278 1.992 0.864
48 HA ARG 7 HA ARG 7 -0.696 3.920 1.405
49 HB2 ARG 7 HB2 ARG 7 1.664 4.488 1.208
50 HB3 ARG 7 HB1 ARG 7 1.680 3.929 -0.459
51 HG2 ARG 7 HG2 ARG 7 1.592 6.322 -0.421
52 HG3 ARG 7 HG1 ARG 7 0.074 5.639 -1.021
53 HD2 ARG 7 HD2 ARG 7 -0.270 7.528 0.560
54 HD3 ARG 7 HD1 ARG 7 -1.009 6.016 1.088
55 HE ARG 7 HE ARG 7 1.648 6.501 2.110
56 HH11 ARG 7 HH11 ARG 7 -1.784 6.902 2.665
57 HH12 ARG 7 HH12 ARG 7 -1.626 7.098 4.377
58 HH21 ARG 7 HH21 ARG 7 1.878 6.734 4.382
59 HH22 ARG 7 HH22 ARG 7 0.475 6.997 5.357
60 H ALA 8 HN ALA 8 0.274 2.075 -1.448
61 HA ALA 8 HA ALA 8 -1.526 3.271 -3.259
62 HB1 ALA 8 HB1 ALA 8 -1.049 1.372 -4.701
63 HB2 ALA 8 HB2 ALA 8 -0.332 0.501 -3.345
64 HB3 ALA 8 HB3 ALA 8 0.435 1.967 -3.956
65 H ALA 9 HN ALA 9 -1.799 0.554 -1.051
66 HA ALA 9 HA ALA 9 -4.267 -0.453 -1.953
67 HB1 ALA 9 HB1 ALA 9 -4.376 -1.616 0.167
68 HB2 ALA 9 HB2 ALA 9 -3.140 -0.556 0.842
69 HB3 ALA 9 HB3 ALA 9 -2.728 -1.673 -0.459
70 H ARG 10 HN ARG 10 -3.451 1.915 0.556
71 HA ARG 10 HA ARG 10 -6.126 2.391 1.362
72 HB2 ARG 10 HB2 ARG 10 -3.668 4.127 1.626
73 HB3 ARG 10 HB1 ARG 10 -5.207 4.466 2.399
74 HG2 ARG 10 HG2 ARG 10 -5.023 2.328 3.620
75 HG3 ARG 10 HG1 ARG 10 -3.431 2.088 2.897
76 HD2 ARG 10 HD2 ARG 10 -2.682 4.202 3.914
77 HD3 ARG 10 HD1 ARG 10 -4.262 4.379 4.674
78 HE ARG 10 HE ARG 10 -2.787 1.936 5.253
79 HH11 ARG 10 HH11 ARG 10 -3.776 5.131 6.322
80 HH12 ARG 10 HH12 ARG 10 -3.370 4.849 7.977
81 HH21 ARG 10 HH21 ARG 10 -2.254 1.553 7.449
82 HH22 ARG 10 HH22 ARG 10 -2.492 2.803 8.623
83 H ALA 11 HN ALA 11 -4.093 3.708 -1.145
84 HA ALA 11 HA ALA 11 -5.665 5.963 -1.778
85 HB1 ALA 11 HB1 ALA 11 -4.413 6.028 -3.855
86 HB2 ALA 11 HB2 ALA 11 -3.836 4.384 -3.580
87 HB3 ALA 11 HB3 ALA 11 -3.335 5.686 -2.501
88 H ALA 12 HN ALA 12 -5.650 2.642 -2.999
89 HA ALA 12 HA ALA 12 -7.772 3.180 -4.872
90 HB1 ALA 12 HB1 ALA 12 -6.029 1.532 -5.379
91 HB2 ALA 12 HB2 ALA 12 -7.639 0.813 -5.412
92 HB3 ALA 12 HB3 ALA 12 -6.580 0.542 -4.027
93 H DAL 13 HN DAL 13 -7.462 1.655 -1.712
94 HA DAL 13 HA DAL 13 -10.400 1.672 -1.526
95 HB1 DAL 13 HB1 DAL 13 -10.125 1.881 0.882
96 HB2 DAL 13 HB2 DAL 13 -9.271 3.173 0.040
97 HB3 DAL 13 HB3 DAL 13 -8.372 1.807 0.701
98 H CYS 14 HN CYS 14 -7.538 -0.282 -1.141
99 HA CYS 14 HA CYS 14 -9.272 -2.608 -0.701
100 HB2 CYS 14 HB2 CYS 14 -6.611 -3.392 -1.314
101 HB3 CYS 14 HB1 CYS 14 -8.061 -3.596 -2.288
102 HN1 NH2 15 HN1 NH2 15 -9.433 -2.350 1.545
103 HN2 NH2 15 HN2 NH2 15 -8.081 -2.058 2.570
104 HB11 B0I 101 HB12 B0I 15 -2.197 -5.088 1.441
105 H1 B0I 101 HB11 B0I 15 -0.725 -6.030 1.631
106 HD1 B0I 101 HD1 B0I 15 -2.430 -3.622 -0.504
107 HD2 B0I 101 HD2 B0I 15 0.754 -6.386 -0.173
108 HE2 B0I 101 HE2 B0I 15 1.166 -6.233 -2.592
109 HZ1 B0I 101 HZ1 B0I 15 -0.233 -4.760 -3.983
110 H2 B0I 101 HB21 B0I 15 -6.064 -3.872 -3.741
111 HB21 B0I 101 HB22 B0I 15 -6.165 -2.713 -5.068
112 HD3 B0I 101 HD3 B0I 15 -4.031 -4.266 -2.633
113 HD4 B0I 101 HD4 B0I 15 -4.386 -0.962 -5.287
114 HE4 B0I 101 HE4 B0I 15 -1.959 -0.598 -5.167
115 HZ2 B0I 101 HZ2 B0I 15 -0.562 -2.072 -3.776