Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
655351 | 6y1q RC | 34491 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 HA PRO 2 HA PRO 2 8.941 -0.308 1.592
2 HB2 PRO 2 HB2 PRO 2 9.243 1.985 0.263
3 HB3 PRO 2 HB1 PRO 2 10.642 1.006 0.719
4 HG2 PRO 2 HG2 PRO 2 9.420 1.418 -1.941
5 HG3 PRO 2 HG1 PRO 2 11.082 0.976 -1.524
6 HD2 PRO 2 HD2 PRO 2 8.924 -0.755 -2.333
7 HD3 PRO 2 HD1 PRO 2 10.601 -1.196 -1.952
8 H CYS 3 HN CYS 3 7.193 -1.208 -1.066
9 HA CYS 3 HA CYS 3 5.024 0.705 -0.522
10 HB2 CYS 3 HB2 CYS 3 5.574 -0.948 -2.993
11 HB3 CYS 3 HB1 CYS 3 4.158 0.074 -2.768
12 H LYS 4 HN LYS 4 3.365 -0.092 0.614
13 HA LYS 4 HA LYS 4 2.776 -2.968 0.383
14 HB2 LYS 4 HB2 LYS 4 3.654 -2.609 2.583
15 HB3 LYS 4 HB1 LYS 4 2.671 -1.169 2.806
16 HG2 LYS 4 HG2 LYS 4 1.828 -3.059 4.098
17 HG3 LYS 4 HG1 LYS 4 0.659 -2.501 2.905
18 HD2 LYS 4 HD2 LYS 4 0.650 -4.893 2.901
19 HD3 LYS 4 HD1 LYS 4 1.409 -4.350 1.405
20 HE2 LYS 4 HE2 LYS 4 3.611 -4.775 2.356
21 HE3 LYS 4 HE1 LYS 4 2.869 -5.273 3.877
22 HZ1 LYS 4 HZ1 LYS 4 3.491 -7.160 2.475
23 HZ2 LYS 4 HZ2 LYS 4 2.442 -6.611 1.265
24 HZ3 LYS 4 HZ3 LYS 4 1.819 -7.109 2.759
25 H ASN 5 HN ASN 5 0.857 -3.353 -0.507
26 HA ASN 5 HA ASN 5 -1.288 -1.375 -0.097
27 HB2 ASN 5 HB2 ASN 5 -1.129 -3.631 -2.109
28 HB3 ASN 5 HB1 ASN 5 -2.432 -2.462 -1.986
29 HD21 ASN 5 HD21 ASN 5 -2.131 -0.396 -2.766
30 HD22 ASN 5 HD22 ASN 5 -0.803 0.024 -3.789
31 HA O6H 6 HA MSA 6 -2.570 -4.688 2.616
32 HB1 O6H 6 HB1 MSA 6 -4.194 -3.842 4.283
33 HB2 O6H 6 HB2 MSA 6 -4.185 -2.282 3.467
34 HF11 O6H 6 HF11 MSA 6 -3.255 -5.175 5.527
35 HF12 O6H 6 HF12 MSA 6 -1.747 -5.615 6.220
36 HF13 O6H 6 HF13 MSA 6 -1.944 -5.625 4.514
37 HF23 O6H 6 HF23 MSA 6 -3.681 -0.709 3.377
38 HF22 O6H 6 HF22 MSA 6 -2.174 -0.237 2.701
39 HF21 O6H 6 HF21 MSA 6 -2.772 0.554 4.102
40 HE1 O6H 6 HE1 MSA 6 -0.147 -3.946 6.737
41 HE2 O6H 6 HE2 MSA 6 -0.566 0.023 5.229
42 HH2 O6H 6 HH2 MSA 6 1.219 -0.454 6.699
43 HH3 O6H 6 HH3 MSA 6 1.814 -2.065 6.722
44 HH1 O6H 6 HH1 MSA 6 0.741 -1.528 7.950
45 HN O6H 6 HN MSA 6 -2.418 -1.997 1.741
46 H PHE 7 HN PHE 7 -4.711 -2.645 0.736
47 HA PHE 7 HA PHE 7 -6.746 -4.763 0.829
48 HB2 PHE 7 HB2 PHE 7 -7.268 -1.881 0.117
49 HB3 PHE 7 HB1 PHE 7 -8.427 -3.108 0.623
50 HD1 PHE 7 HD1 PHE 7 -8.000 -4.105 3.028
51 HD2 PHE 7 HD2 PHE 7 -6.543 -0.344 1.661
52 HE1 PHE 7 HE1 PHE 7 -7.748 -3.354 5.358
53 HE2 PHE 7 HE2 PHE 7 -6.292 0.410 3.987
54 HZ PHE 7 HZ PHE 7 -6.887 -1.096 5.836
55 H DTR 8 HN DTR 8 -4.642 -3.037 -1.249
56 HA DTR 8 HA DTR 8 -6.187 -3.911 -3.589
57 HB2 DTR 8 HB2 DTR 8 -3.201 -4.152 -3.395
58 HB3 DTR 8 HB1 DTR 8 -4.341 -5.476 -3.156
59 HD1 DTR 8 HD1 DTR 8 -5.614 -6.416 -5.307
60 HE1 DTR 8 HE1 DTR 8 -5.162 -6.188 -7.832
61 HZ2 DTR 8 HZ2 DTR 8 -3.602 -4.566 -9.532
62 HH2 DTR 8 HH2 DTR 8 -1.998 -2.708 -9.435
63 HZ3 DTR 8 HZ3 DTR 8 -1.348 -1.713 -7.302
64 HE3 DTR 8 HE3 DTR 8 -2.271 -2.541 -5.178
65 H LYS 9 HN LYS 9 -6.506 -2.250 -5.080
66 HA LYS 9 HA LYS 9 -4.368 -0.305 -5.420
67 HB2 LYS 9 HB2 LYS 9 -5.483 0.346 -7.474
68 HB3 LYS 9 HB1 LYS 9 -5.301 -1.400 -7.423
69 HG2 LYS 9 HG2 LYS 9 -7.849 -0.082 -6.571
70 HG3 LYS 9 HG1 LYS 9 -7.512 -0.414 -8.267
71 HD2 LYS 9 HD2 LYS 9 -7.458 -2.498 -6.085
72 HD3 LYS 9 HD1 LYS 9 -8.857 -2.178 -7.110
73 HE2 LYS 9 HE2 LYS 9 -6.136 -3.000 -8.114
74 HE3 LYS 9 HE1 LYS 9 -7.492 -4.099 -7.870
75 HZ1 LYS 9 HZ1 LYS 9 -8.766 -2.768 -9.480
76 HZ2 LYS 9 HZ2 LYS 9 -7.380 -3.461 -10.164
77 HZ3 LYS 9 HZ3 LYS 9 -7.392 -1.813 -9.770
78 H THR 10 HN THR 10 -6.985 -0.556 -3.517
79 HA THR 10 HA THR 10 -8.022 2.110 -3.724
80 HB THR 10 HB THR 10 -8.342 0.275 -1.351
81 HG1 THR 10 HG1 THR 10 -9.928 0.228 -3.731
82 HG21 THR 10 HG21 THR 10 -10.180 2.303 -2.638
83 HG22 THR 10 HG22 THR 10 -9.264 2.540 -1.149
84 HG23 THR 10 HG23 THR 10 -10.549 1.334 -1.210
85 H PHE 11 HN PHE 11 -5.485 0.529 -1.897
86 HA PHE 11 HA PHE 11 -4.903 3.085 -0.572
87 HB2 PHE 11 HB2 PHE 11 -5.880 1.314 0.953
88 HB3 PHE 11 HB1 PHE 11 -4.413 0.384 0.676
89 HD1 PHE 11 HD1 PHE 11 -2.209 2.039 0.940
90 HD2 PHE 11 HD2 PHE 11 -5.936 2.381 2.966
91 HE1 PHE 11 HE1 PHE 11 -1.096 3.235 2.775
92 HE2 PHE 11 HE2 PHE 11 -4.826 3.578 4.804
93 HZ PHE 11 HZ PHE 11 -2.404 4.003 4.708
94 H THR 12 HN THR 12 -2.884 3.700 -1.807
95 HA THR 12 HA THR 12 -0.852 1.591 -1.908
96 HB THR 12 HB THR 12 -1.102 4.162 -3.483
97 HG1 THR 12 HG1 THR 12 -2.430 2.709 -4.417
98 HG21 THR 12 HG21 THR 12 0.859 3.329 -4.758
99 HG22 THR 12 HG22 THR 12 1.051 2.042 -3.567
100 HG23 THR 12 HG23 THR 12 1.244 3.726 -3.086
101 H SER 13 HN SER 13 0.787 1.740 -0.491
102 HA SER 13 HA SER 13 1.485 4.405 0.530
103 HB2 SER 13 HB2 SER 13 0.296 3.128 2.265
104 HB3 SER 13 HB1 SER 13 1.468 1.822 2.109
105 HG SER 13 HG SER 13 2.040 4.491 2.925
106 H CYS 14 HN CYS 14 3.395 4.861 -0.448
107 HA CYS 14 HA CYS 14 5.541 2.857 -0.205
108 HB2 CYS 14 HB2 CYS 14 5.241 5.066 -2.257
109 HB3 CYS 14 HB1 CYS 14 6.639 4.007 -2.110
110 H LYS 15 HN LYS 15 6.899 3.401 1.384
111 HA LYS 15 HA LYS 15 7.695 6.192 1.639
112 HB2 LYS 15 HB2 LYS 15 5.891 5.954 3.271
113 HB3 LYS 15 HB1 LYS 15 6.685 4.548 3.971
114 HG2 LYS 15 HG2 LYS 15 7.021 6.593 5.294
115 HG3 LYS 15 HG1 LYS 15 8.537 5.904 4.707
116 HD2 LYS 15 HD2 LYS 15 8.021 7.568 2.682
117 HD3 LYS 15 HD1 LYS 15 7.186 8.434 3.973
118 HE2 LYS 15 HE2 LYS 15 9.534 9.158 3.686
119 HE3 LYS 15 HE1 LYS 15 9.201 8.511 5.293
120 HZ1 LYS 15 HZ1 LYS 15 10.373 6.582 4.852
121 HZ2 LYS 15 HZ2 LYS 15 11.321 7.756 4.077
122 HZ3 LYS 15 HZ3 LYS 15 10.284 6.766 3.169
123 H21 OCA 101 HA1 OCT 1 9.234 -1.725 2.084
124 H22 OCA 101 HA2 OCT 1 9.533 -3.458 1.984
125 H31 OCA 101 HB1 OCT 1 7.175 -3.666 1.063
126 H32 OCA 101 HB2 OCT 1 6.940 -1.993 1.579
127 H41 OCA 101 HC1 OCT 1 7.031 -4.449 3.155
128 H42 OCA 101 HC2 OCT 1 8.057 -3.165 3.797
129 H51 OCA 101 HD1 OCT 1 5.143 -2.842 3.098
130 H52 OCA 101 HD2 OCT 1 5.757 -3.151 4.723
131 H61 OCA 101 HE1 OCT 1 7.265 -1.040 4.111
132 H62 OCA 101 HE2 OCT 1 5.877 -0.686 3.082
133 H71 OCA 101 HF1 OCT 1 5.585 0.391 5.230
134 H72 OCA 101 HF2 OCT 1 4.402 -0.912 5.064
135 H81 OCA 101 HG1 OCT 1 5.111 -1.716 7.005
136 H82 OCA 101 HG2 OCT 1 6.413 -0.526 7.068
137 H83 OCA 101 HG3 OCT 1 6.664 -2.066 6.245
Start of MODEL 2
1 HA PRO 2 HA PRO 2 9.081 -0.293 0.572
2 HB2 PRO 2 HB2 PRO 2 9.024 2.162 -0.464
3 HB3 PRO 2 HB1 PRO 2 10.506 1.197 -0.499
4 HG2 PRO 2 HG2 PRO 2 8.565 1.772 -2.687
5 HG3 PRO 2 HG1 PRO 2 10.330 1.618 -2.758
6 HD2 PRO 2 HD2 PRO 2 8.465 -0.367 -3.423
7 HD3 PRO 2 HD1 PRO 2 10.198 -0.612 -3.146
8 H CYS 3 HN CYS 3 6.778 -0.933 -1.699
9 HA CYS 3 HA CYS 3 4.822 0.909 -0.516
10 HB2 CYS 3 HB2 CYS 3 4.674 -0.551 -3.161
11 HB3 CYS 3 HB1 CYS 3 3.519 0.634 -2.561
12 H LYS 4 HN LYS 4 3.404 0.021 0.857
13 HA LYS 4 HA LYS 4 2.885 -2.873 0.655
14 HB2 LYS 4 HB2 LYS 4 3.950 -2.017 2.788
15 HB3 LYS 4 HB1 LYS 4 2.477 -1.113 3.083
16 HG2 LYS 4 HG2 LYS 4 2.424 -3.154 4.348
17 HG3 LYS 4 HG1 LYS 4 1.212 -3.233 3.070
18 HD2 LYS 4 HD2 LYS 4 2.721 -4.575 1.705
19 HD3 LYS 4 HD1 LYS 4 3.959 -4.475 2.958
20 HE2 LYS 4 HE2 LYS 4 2.850 -6.601 3.117
21 HE3 LYS 4 HE1 LYS 4 2.410 -5.619 4.515
22 HZ1 LYS 4 HZ1 LYS 4 0.748 -6.193 2.119
23 HZ2 LYS 4 HZ2 LYS 4 0.342 -5.033 3.279
24 HZ3 LYS 4 HZ3 LYS 4 0.454 -6.661 3.723
25 H ASN 5 HN ASN 5 0.943 -3.331 -0.181
26 HA ASN 5 HA ASN 5 -1.201 -1.346 0.215
27 HB2 ASN 5 HB2 ASN 5 -1.092 -3.547 -1.851
28 HB3 ASN 5 HB1 ASN 5 -2.261 -2.233 -1.766
29 HD21 ASN 5 HD21 ASN 5 -1.631 -0.147 -2.407
30 HD22 ASN 5 HD22 ASN 5 -0.197 0.116 -3.343
31 HA O6H 6 HA MSA 6 -2.639 -4.659 2.826
32 HB1 O6H 6 HB1 MSA 6 -4.224 -3.825 4.499
33 HB2 O6H 6 HB2 MSA 6 -4.318 -2.284 3.650
34 HF11 O6H 6 HF11 MSA 6 -4.078 -0.193 4.354
35 HF12 O6H 6 HF12 MSA 6 -3.226 -0.576 2.915
36 HF13 O6H 6 HF13 MSA 6 -2.688 0.714 3.915
37 HF23 O6H 6 HF23 MSA 6 -1.079 -5.541 5.529
38 HF22 O6H 6 HF22 MSA 6 -2.431 -5.291 4.501
39 HF21 O6H 6 HF21 MSA 6 -2.630 -5.253 6.207
40 HE1 O6H 6 HE1 MSA 6 -0.954 0.305 5.441
41 HE2 O6H 6 HE2 MSA 6 0.010 -3.660 6.696
42 HH2 O6H 6 HH2 MSA 6 0.596 -1.004 7.980
43 HH3 O6H 6 HH3 MSA 6 1.103 -0.098 6.612
44 HH1 O6H 6 HH1 MSA 6 1.685 -1.697 6.847
45 HN O6H 6 HN MSA 6 -2.434 -1.971 1.973
46 H PHE 7 HN PHE 7 -4.673 -2.599 0.853
47 HA PHE 7 HA PHE 7 -6.769 -4.664 0.913
48 HB2 PHE 7 HB2 PHE 7 -7.220 -1.825 0.027
49 HB3 PHE 7 HB1 PHE 7 -8.400 -2.996 0.608
50 HD1 PHE 7 HD1 PHE 7 -7.676 -3.886 3.121
51 HD2 PHE 7 HD2 PHE 7 -6.865 -0.070 1.418
52 HE1 PHE 7 HE1 PHE 7 -7.476 -2.923 5.377
53 HE2 PHE 7 HE2 PHE 7 -6.665 0.897 3.667
54 HZ PHE 7 HZ PHE 7 -6.970 -0.530 5.650
55 H DTR 8 HN DTR 8 -4.554 -2.993 -1.109
56 HA DTR 8 HA DTR 8 -5.829 -4.169 -3.486
57 HB2 DTR 8 HB2 DTR 8 -2.904 -4.261 -2.793
58 HB3 DTR 8 HB1 DTR 8 -4.035 -5.611 -2.835
59 HD1 DTR 8 HD1 DTR 8 -4.985 -6.303 -5.321
60 HE1 DTR 8 HE1 DTR 8 -3.865 -6.114 -7.630
61 HZ2 DTR 8 HZ2 DTR 8 -1.717 -4.703 -8.801
62 HH2 DTR 8 HH2 DTR 8 0.061 -3.113 -8.204
63 HZ3 DTR 8 HZ3 DTR 8 0.260 -2.248 -5.928
64 HE3 DTR 8 HE3 DTR 8 -1.295 -2.958 -4.157
65 H LYS 9 HN LYS 9 -6.258 -2.560 -5.004
66 HA LYS 9 HA LYS 9 -4.138 -0.642 -5.588
67 HB2 LYS 9 HB2 LYS 9 -6.772 -1.029 -7.034
68 HB3 LYS 9 HB1 LYS 9 -5.327 -0.231 -7.636
69 HG2 LYS 9 HG2 LYS 9 -5.038 -3.055 -6.868
70 HG3 LYS 9 HG1 LYS 9 -6.001 -2.708 -8.304
71 HD2 LYS 9 HD2 LYS 9 -3.268 -1.530 -7.892
72 HD3 LYS 9 HD1 LYS 9 -3.499 -3.117 -8.619
73 HE2 LYS 9 HE2 LYS 9 -3.361 -1.698 -10.451
74 HE3 LYS 9 HE1 LYS 9 -5.092 -1.931 -10.238
75 HZ1 LYS 9 HZ1 LYS 9 -4.618 0.379 -10.642
76 HZ2 LYS 9 HZ2 LYS 9 -3.507 0.428 -9.367
77 HZ3 LYS 9 HZ3 LYS 9 -5.156 0.213 -9.042
78 H THR 10 HN THR 10 -6.688 -0.775 -3.549
79 HA THR 10 HA THR 10 -7.893 1.785 -4.013
80 HB THR 10 HB THR 10 -8.106 0.168 -1.480
81 HG1 THR 10 HG1 THR 10 -9.314 -1.277 -2.503
82 HG21 THR 10 HG21 THR 10 -9.162 2.378 -1.474
83 HG22 THR 10 HG22 THR 10 -10.378 1.101 -1.438
84 HG23 THR 10 HG23 THR 10 -10.050 1.964 -2.941
85 H PHE 11 HN PHE 11 -5.365 0.526 -1.926
86 HA PHE 11 HA PHE 11 -5.078 3.180 -0.704
87 HB2 PHE 11 HB2 PHE 11 -5.766 1.285 0.812
88 HB3 PHE 11 HB1 PHE 11 -4.194 0.559 0.501
89 HD1 PHE 11 HD1 PHE 11 -6.031 3.002 2.389
90 HD2 PHE 11 HD2 PHE 11 -2.123 1.792 1.212
91 HE1 PHE 11 HE1 PHE 11 -5.074 4.334 4.217
92 HE2 PHE 11 HE2 PHE 11 -1.160 3.122 3.045
93 HZ PHE 11 HZ PHE 11 -2.636 4.393 4.548
94 H THR 12 HN THR 12 -3.085 4.175 -1.705
95 HA THR 12 HA THR 12 -0.927 2.274 -2.274
96 HB THR 12 HB THR 12 -0.021 4.142 -3.704
97 HG1 THR 12 HG1 THR 12 -1.292 5.819 -2.676
98 HG21 THR 12 HG21 THR 12 -1.593 3.777 -5.553
99 HG22 THR 12 HG22 THR 12 -2.772 3.118 -4.420
100 HG23 THR 12 HG23 THR 12 -1.249 2.273 -4.698
101 H SER 13 HN SER 13 0.501 2.207 -0.658
102 HA SER 13 HA SER 13 1.390 4.762 0.501
103 HB2 SER 13 HB2 SER 13 -0.034 3.434 2.080
104 HB3 SER 13 HB1 SER 13 1.164 2.145 2.002
105 HG SER 13 HG SER 13 1.226 3.928 3.744
106 H CYS 14 HN CYS 14 3.544 5.097 0.224
107 HA CYS 14 HA CYS 14 5.272 2.741 -0.086
108 HB2 CYS 14 HB2 CYS 14 5.382 5.255 -1.768
109 HB3 CYS 14 HB1 CYS 14 6.541 3.934 -1.840
110 H LYS 15 HN LYS 15 6.570 2.751 1.604
111 HA LYS 15 HA LYS 15 8.325 4.914 2.143
112 HB2 LYS 15 HB2 LYS 15 7.603 5.452 4.415
113 HB3 LYS 15 HB1 LYS 15 6.331 5.820 3.261
114 HG2 LYS 15 HG2 LYS 15 5.065 4.797 4.825
115 HG3 LYS 15 HG1 LYS 15 5.570 3.356 3.938
116 HD2 LYS 15 HD2 LYS 15 7.593 3.398 5.587
117 HD3 LYS 15 HD1 LYS 15 6.525 4.393 6.577
118 HE2 LYS 15 HE2 LYS 15 6.386 2.023 7.179
119 HE3 LYS 15 HE1 LYS 15 4.850 2.641 6.572
120 HZ1 LYS 15 HZ1 LYS 15 6.720 1.362 4.700
121 HZ2 LYS 15 HZ2 LYS 15 5.022 1.447 4.642
122 HZ3 LYS 15 HZ3 LYS 15 5.784 0.388 5.728
123 H21 OCA 101 HA1 OCT 1 8.204 -3.557 0.232
124 H22 OCA 101 HA2 OCT 1 8.209 -1.850 0.665
125 H31 OCA 101 HB1 OCT 1 9.950 -2.439 1.959
126 H32 OCA 101 HB2 OCT 1 10.286 -3.897 1.031
127 H41 OCA 101 HC1 OCT 1 11.235 -2.317 -0.753
128 H42 OCA 101 HC2 OCT 1 11.215 -1.088 0.516
129 H51 OCA 101 HD1 OCT 1 13.187 -1.861 1.202
130 H52 OCA 101 HD2 OCT 1 12.379 -3.356 1.675
131 H61 OCA 101 HE1 OCT 1 13.073 -3.065 -1.186
132 H62 OCA 101 HE2 OCT 1 14.418 -3.278 -0.063
133 H71 OCA 101 HF1 OCT 1 13.587 -5.419 -0.996
134 H72 OCA 101 HF2 OCT 1 12.021 -5.105 -0.239
135 H81 OCA 101 HG1 OCT 1 13.100 -6.517 1.267
136 H82 OCA 101 HG2 OCT 1 13.359 -4.910 1.944
137 H83 OCA 101 HG3 OCT 1 14.654 -5.709 1.055
Start of MODEL 3
1 HA PRO 2 HA PRO 2 8.744 -0.622 1.109
2 HB2 PRO 2 HB2 PRO 2 9.075 1.785 -0.340
3 HB3 PRO 2 HB1 PRO 2 10.310 0.915 0.570
4 HG2 PRO 2 HG2 PRO 2 10.257 1.263 -2.204
5 HG3 PRO 2 HG1 PRO 2 11.255 0.098 -1.318
6 HD2 PRO 2 HD2 PRO 2 8.671 -0.324 -2.755
7 HD3 PRO 2 HD1 PRO 2 10.070 -1.409 -2.596
8 H CYS 3 HN CYS 3 6.709 -0.982 -1.467
9 HA CYS 3 HA CYS 3 4.793 0.993 -0.416
10 HB2 CYS 3 HB2 CYS 3 4.728 -0.421 -3.092
11 HB3 CYS 3 HB1 CYS 3 3.654 0.868 -2.559
12 H LYS 4 HN LYS 4 3.275 0.146 0.886
13 HA LYS 4 HA LYS 4 2.661 -2.715 0.569
14 HB2 LYS 4 HB2 LYS 4 3.681 -2.260 2.726
15 HB3 LYS 4 HB1 LYS 4 2.524 -0.972 3.037
16 HG2 LYS 4 HG2 LYS 4 2.112 -3.148 4.238
17 HG3 LYS 4 HG1 LYS 4 0.750 -2.485 3.338
18 HD2 LYS 4 HD2 LYS 4 0.879 -4.867 2.977
19 HD3 LYS 4 HD1 LYS 4 1.265 -4.025 1.479
20 HE2 LYS 4 HE2 LYS 4 3.708 -4.308 2.150
21 HE3 LYS 4 HE1 LYS 4 3.123 -5.447 3.363
22 HZ1 LYS 4 HZ1 LYS 4 2.821 -5.652 0.417
23 HZ2 LYS 4 HZ2 LYS 4 2.024 -6.671 1.510
24 HZ3 LYS 4 HZ3 LYS 4 3.718 -6.676 1.431
25 H ASN 5 HN ASN 5 0.767 -3.181 -0.232
26 HA ASN 5 HA ASN 5 -1.462 -1.292 0.166
27 HB2 ASN 5 HB2 ASN 5 -1.299 -3.466 -1.925
28 HB3 ASN 5 HB1 ASN 5 -2.408 -2.101 -1.872
29 HD21 ASN 5 HD21 ASN 5 -1.665 -0.058 -2.446
30 HD22 ASN 5 HD22 ASN 5 -0.204 0.160 -3.353
31 HA O6H 6 HA MSA 6 -2.688 -4.773 2.659
32 HB1 O6H 6 HB1 MSA 6 -4.399 -4.133 4.310
33 HB2 O6H 6 HB2 MSA 6 -4.516 -2.546 3.562
34 HF11 O6H 6 HF11 MSA 6 -4.436 -0.401 4.883
35 HF12 O6H 6 HF12 MSA 6 -3.903 -0.849 3.311
36 HF13 O6H 6 HF13 MSA 6 -3.131 0.436 4.150
37 HF23 O6H 6 HF23 MSA 6 -2.796 -5.500 4.385
38 HF22 O6H 6 HF22 MSA 6 -2.095 -5.792 5.924
39 HF21 O6H 6 HF21 MSA 6 -1.093 -5.671 4.536
40 HE1 O6H 6 HE1 MSA 6 -1.457 0.017 5.865
41 HE2 O6H 6 HE2 MSA 6 -0.107 -3.980 6.484
42 HH2 O6H 6 HH2 MSA 6 0.234 -1.511 8.177
43 HH3 O6H 6 HH3 MSA 6 0.651 -0.373 6.962
44 HH1 O6H 6 HH1 MSA 6 1.372 -1.931 6.963
45 HN O6H 6 HN MSA 6 -2.680 -2.046 1.897
46 H PHE 7 HN PHE 7 -4.904 -2.797 0.781
47 HA PHE 7 HA PHE 7 -6.749 -5.087 0.629
48 HB2 PHE 7 HB2 PHE 7 -7.564 -2.336 -0.217
49 HB3 PHE 7 HB1 PHE 7 -8.546 -3.630 0.459
50 HD1 PHE 7 HD1 PHE 7 -7.917 -4.273 2.961
51 HD2 PHE 7 HD2 PHE 7 -7.078 -0.538 1.099
52 HE1 PHE 7 HE1 PHE 7 -7.744 -3.211 5.175
53 HE2 PHE 7 HE2 PHE 7 -6.908 0.532 3.308
54 HZ PHE 7 HZ PHE 7 -7.231 -0.804 5.350
55 H DTR 8 HN DTR 8 -4.671 -3.048 -1.162
56 HA DTR 8 HA DTR 8 -5.663 -4.200 -3.689
57 HB2 DTR 8 HB2 DTR 8 -2.774 -3.877 -2.915
58 HB3 DTR 8 HB1 DTR 8 -3.678 -5.383 -2.864
59 HD1 DTR 8 HD1 DTR 8 -3.937 -6.712 -5.092
60 HE1 DTR 8 HE1 DTR 8 -3.022 -6.405 -7.476
61 HZ2 DTR 8 HZ2 DTR 8 -1.724 -4.394 -8.975
62 HH2 DTR 8 HH2 DTR 8 -0.856 -2.110 -8.728
63 HZ3 DTR 8 HZ3 DTR 8 -1.058 -0.909 -6.612
64 HE3 DTR 8 HE3 DTR 8 -2.129 -1.946 -4.658
65 H LYS 9 HN LYS 9 -6.331 -2.479 -4.992
66 HA LYS 9 HA LYS 9 -4.298 -0.463 -5.520
67 HB2 LYS 9 HB2 LYS 9 -6.902 -0.734 -7.006
68 HB3 LYS 9 HB1 LYS 9 -5.387 -0.047 -7.569
69 HG2 LYS 9 HG2 LYS 9 -5.412 -2.026 -8.699
70 HG3 LYS 9 HG1 LYS 9 -4.497 -2.478 -7.259
71 HD2 LYS 9 HD2 LYS 9 -6.495 -3.434 -6.256
72 HD3 LYS 9 HD1 LYS 9 -7.462 -2.914 -7.637
73 HE2 LYS 9 HE2 LYS 9 -6.169 -4.359 -9.108
74 HE3 LYS 9 HE1 LYS 9 -5.163 -4.855 -7.752
75 HZ1 LYS 9 HZ1 LYS 9 -6.867 -6.493 -8.255
76 HZ2 LYS 9 HZ2 LYS 9 -8.083 -5.341 -7.990
77 HZ3 LYS 9 HZ3 LYS 9 -7.096 -5.844 -6.706
78 H THR 10 HN THR 10 -6.881 -0.710 -3.513
79 HA THR 10 HA THR 10 -8.017 1.903 -3.849
80 HB THR 10 HB THR 10 -8.275 0.225 -1.366
81 HG1 THR 10 HG1 THR 10 -10.089 -0.198 -3.444
82 HG21 THR 10 HG21 THR 10 -10.200 2.007 -2.864
83 HG22 THR 10 HG22 THR 10 -9.340 2.429 -1.383
84 HG23 THR 10 HG23 THR 10 -10.548 1.143 -1.363
85 H PHE 11 HN PHE 11 -5.451 0.498 -1.914
86 HA PHE 11 HA PHE 11 -4.988 3.121 -0.681
87 HB2 PHE 11 HB2 PHE 11 -5.968 1.542 0.943
88 HB3 PHE 11 HB1 PHE 11 -4.634 0.433 0.656
89 HD1 PHE 11 HD1 PHE 11 -5.706 3.474 2.321
90 HD2 PHE 11 HD2 PHE 11 -2.367 0.984 1.434
91 HE1 PHE 11 HE1 PHE 11 -4.414 4.572 4.105
92 HE2 PHE 11 HE2 PHE 11 -1.072 2.080 3.215
93 HZ PHE 11 HZ PHE 11 -2.099 3.872 4.556
94 H THR 12 HN THR 12 -2.830 3.801 -1.602
95 HA THR 12 HA THR 12 -0.808 1.693 -1.495
96 HB THR 12 HB THR 12 -1.398 2.029 -3.839
97 HG1 THR 12 HG1 THR 12 0.824 2.840 -4.492
98 HG21 THR 12 HG21 THR 12 -0.587 4.908 -3.418
99 HG22 THR 12 HG22 THR 12 -2.219 4.325 -3.751
100 HG23 THR 12 HG23 THR 12 -0.956 4.161 -4.973
101 H SER 13 HN SER 13 0.787 2.193 -0.184
102 HA SER 13 HA SER 13 1.565 5.006 0.100
103 HB2 SER 13 HB2 SER 13 1.349 2.974 2.332
104 HB3 SER 13 HB1 SER 13 2.013 4.599 2.501
105 HG SER 13 HG SER 13 -0.361 4.783 1.324
106 H CYS 14 HN CYS 14 3.713 5.361 -0.199
107 HA CYS 14 HA CYS 14 5.480 3.011 -0.184
108 HB2 CYS 14 HB2 CYS 14 5.603 5.444 -1.978
109 HB3 CYS 14 HB1 CYS 14 6.797 4.150 -1.946
110 H LYS 15 HN LYS 15 7.082 3.083 1.214
111 HA LYS 15 HA LYS 15 8.347 5.615 1.890
112 HB2 LYS 15 HB2 LYS 15 6.407 5.079 3.534
113 HB3 LYS 15 HB1 LYS 15 7.453 3.800 4.127
114 HG2 LYS 15 HG2 LYS 15 8.209 6.715 4.068
115 HG3 LYS 15 HG1 LYS 15 7.519 5.893 5.463
116 HD2 LYS 15 HD2 LYS 15 10.054 4.968 4.134
117 HD3 LYS 15 HD1 LYS 15 10.049 6.183 5.410
118 HE2 LYS 15 HE2 LYS 15 10.522 4.029 6.368
119 HE3 LYS 15 HE1 LYS 15 8.930 4.558 6.900
120 HZ1 LYS 15 HZ1 LYS 15 9.318 2.722 4.603
121 HZ2 LYS 15 HZ2 LYS 15 7.891 3.036 5.458
122 HZ3 LYS 15 HZ3 LYS 15 9.135 2.164 6.193
123 H21 OCA 101 HA1 OCT 1 7.382 -3.738 0.618
124 H22 OCA 101 HA2 OCT 1 7.486 -2.018 0.996
125 H31 OCA 101 HB1 OCT 1 9.933 -2.471 1.566
126 H32 OCA 101 HB2 OCT 1 8.711 -3.075 2.687
127 H41 OCA 101 HC1 OCT 1 8.862 -5.258 1.314
128 H42 OCA 101 HC2 OCT 1 10.386 -4.596 0.722
129 H51 OCA 101 HD1 OCT 1 11.340 -5.473 2.536
130 H52 OCA 101 HD2 OCT 1 10.506 -4.228 3.468
131 H61 OCA 101 HE1 OCT 1 8.923 -6.625 2.789
132 H62 OCA 101 HE2 OCT 1 10.244 -6.863 3.933
133 H71 OCA 101 HF1 OCT 1 8.116 -6.353 5.062
134 H72 OCA 101 HF2 OCT 1 8.053 -4.806 4.209
135 H81 OCA 101 HG1 OCT 1 9.792 -3.913 5.433
136 H82 OCA 101 HG2 OCT 1 10.449 -5.498 5.844
137 H83 OCA 101 HG3 OCT 1 8.983 -4.919 6.638
Start of MODEL 4
1 HA PRO 2 HA PRO 2 9.105 -0.309 1.035
2 HB2 PRO 2 HB2 PRO 2 9.265 1.925 -0.411
3 HB3 PRO 2 HB1 PRO 2 10.688 0.919 -0.116
4 HG2 PRO 2 HG2 PRO 2 8.973 1.110 -2.555
5 HG3 PRO 2 HG1 PRO 2 10.735 0.964 -2.432
6 HD2 PRO 2 HD2 PRO 2 8.997 -1.127 -2.952
7 HD3 PRO 2 HD1 PRO 2 10.643 -1.305 -2.318
8 H CYS 3 HN CYS 3 6.979 -0.933 -1.563
9 HA CYS 3 HA CYS 3 4.994 0.966 -0.489
10 HB2 CYS 3 HB2 CYS 3 4.719 -0.481 -3.116
11 HB3 CYS 3 HB1 CYS 3 3.947 1.012 -2.604
12 H LYS 4 HN LYS 4 3.369 0.109 0.672
13 HA LYS 4 HA LYS 4 2.872 -2.782 0.370
14 HB2 LYS 4 HB2 LYS 4 3.970 -1.948 2.548
15 HB3 LYS 4 HB1 LYS 4 2.393 -1.265 2.924
16 HG2 LYS 4 HG2 LYS 4 2.631 -3.425 3.978
17 HG3 LYS 4 HG1 LYS 4 1.392 -3.510 2.716
18 HD2 LYS 4 HD2 LYS 4 3.108 -4.427 1.171
19 HD3 LYS 4 HD1 LYS 4 4.267 -4.430 2.497
20 HE2 LYS 4 HE2 LYS 4 3.388 -6.640 2.249
21 HE3 LYS 4 HE1 LYS 4 2.746 -5.952 3.740
22 HZ1 LYS 4 HZ1 LYS 4 1.146 -7.181 2.215
23 HZ2 LYS 4 HZ2 LYS 4 1.227 -5.816 1.207
24 HZ3 LYS 4 HZ3 LYS 4 0.658 -5.667 2.800
25 H ASN 5 HN ASN 5 0.892 -3.338 -0.196
26 HA ASN 5 HA ASN 5 -1.269 -1.362 0.129
27 HB2 ASN 5 HB2 ASN 5 -1.129 -3.620 -1.863
28 HB3 ASN 5 HB1 ASN 5 -2.344 -2.357 -1.792
29 HD21 ASN 5 HD21 ASN 5 -1.896 -0.354 -2.649
30 HD22 ASN 5 HD22 ASN 5 -0.477 -0.039 -3.590
31 HA O6H 6 HA MSA 6 -2.622 -4.655 2.843
32 HB1 O6H 6 HB1 MSA 6 -4.322 -3.818 4.410
33 HB2 O6H 6 HB2 MSA 6 -4.410 -2.308 3.514
34 HF11 O6H 6 HF11 MSA 6 -2.129 -0.247 2.557
35 HF12 O6H 6 HF12 MSA 6 -3.696 -0.821 2.961
36 HF13 O6H 6 HF13 MSA 6 -3.078 0.593 3.717
37 HF23 O6H 6 HF23 MSA 6 -1.862 -5.434 5.678
38 HF22 O6H 6 HF22 MSA 6 -2.787 -4.869 7.011
39 HF21 O6H 6 HF21 MSA 6 -3.486 -4.925 5.443
40 HE1 O6H 6 HE1 MSA 6 -0.875 0.311 5.097
41 HE2 O6H 6 HE2 MSA 6 -0.669 -3.335 7.301
42 HH2 O6H 6 HH2 MSA 6 1.290 -1.485 7.205
43 HH3 O6H 6 HH3 MSA 6 0.761 0.091 6.775
44 HH1 O6H 6 HH1 MSA 6 0.099 -0.689 8.154
45 HN O6H 6 HN MSA 6 -2.473 -1.978 1.923
46 H PHE 7 HN PHE 7 -4.720 -2.649 0.864
47 HA PHE 7 HA PHE 7 -6.728 -4.795 0.830
48 HB2 PHE 7 HB2 PHE 7 -7.250 -1.918 0.101
49 HB3 PHE 7 HB1 PHE 7 -8.414 -3.158 0.564
50 HD1 PHE 7 HD1 PHE 7 -8.192 -4.099 2.971
51 HD2 PHE 7 HD2 PHE 7 -6.468 -0.429 1.682
52 HE1 PHE 7 HE1 PHE 7 -8.008 -3.368 5.315
53 HE2 PHE 7 HE2 PHE 7 -6.287 0.312 4.021
54 HZ PHE 7 HZ PHE 7 -7.041 -1.163 5.839
55 H DTR 8 HN DTR 8 -4.559 -2.988 -1.090
56 HA DTR 8 HA DTR 8 -5.803 -4.024 -3.539
57 HB2 DTR 8 HB2 DTR 8 -2.883 -4.184 -2.853
58 HB3 DTR 8 HB1 DTR 8 -4.026 -5.523 -2.899
59 HD1 DTR 8 HD1 DTR 8 -1.718 -3.540 -5.075
60 HE1 DTR 8 HE1 DTR 8 -1.894 -4.349 -7.515
61 HZ2 DTR 8 HZ2 DTR 8 -3.586 -6.007 -9.043
62 HH2 DTR 8 HH2 DTR 8 -5.576 -7.426 -8.798
63 HZ3 DTR 8 HZ3 DTR 8 -6.696 -7.664 -6.644
64 HE3 DTR 8 HE3 DTR 8 -5.868 -6.499 -4.643
65 H LYS 9 HN LYS 9 -6.018 -2.431 -5.120
66 HA LYS 9 HA LYS 9 -3.947 -0.390 -5.282
67 HB2 LYS 9 HB2 LYS 9 -4.932 0.175 -7.469
68 HB3 LYS 9 HB1 LYS 9 -4.485 -1.520 -7.362
69 HG2 LYS 9 HG2 LYS 9 -7.283 -0.707 -6.760
70 HG3 LYS 9 HG1 LYS 9 -6.747 -0.798 -8.435
71 HD2 LYS 9 HD2 LYS 9 -6.453 -3.051 -6.455
72 HD3 LYS 9 HD1 LYS 9 -7.838 -2.875 -7.535
73 HE2 LYS 9 HE2 LYS 9 -4.966 -3.082 -8.430
74 HE3 LYS 9 HE1 LYS 9 -6.102 -4.428 -8.389
75 HZ1 LYS 9 HZ1 LYS 9 -6.007 -3.553 -10.595
76 HZ2 LYS 9 HZ2 LYS 9 -6.303 -1.980 -10.058
77 HZ3 LYS 9 HZ3 LYS 9 -7.523 -3.151 -9.943
78 H THR 10 HN THR 10 -6.833 -0.720 -3.739
79 HA THR 10 HA THR 10 -7.890 1.909 -4.200
80 HB THR 10 HB THR 10 -9.367 1.363 -2.233
81 HG1 THR 10 HG1 THR 10 -9.186 -0.587 -1.259
82 HG21 THR 10 HG21 THR 10 -10.654 -0.353 -3.429
83 HG22 THR 10 HG22 THR 10 -9.265 -0.662 -4.470
84 HG23 THR 10 HG23 THR 10 -10.076 0.902 -4.525
85 H PHE 11 HN PHE 11 -5.493 0.572 -2.133
86 HA PHE 11 HA PHE 11 -5.279 3.155 -0.766
87 HB2 PHE 11 HB2 PHE 11 -6.107 1.276 0.709
88 HB3 PHE 11 HB1 PHE 11 -4.556 0.486 0.458
89 HD1 PHE 11 HD1 PHE 11 -2.468 2.110 0.951
90 HD2 PHE 11 HD2 PHE 11 -6.365 2.500 2.619
91 HE1 PHE 11 HE1 PHE 11 -1.528 3.356 2.847
92 HE2 PHE 11 HE2 PHE 11 -5.428 3.753 4.517
93 HZ PHE 11 HZ PHE 11 -3.004 4.177 4.627
94 H THR 12 HN THR 12 -3.060 4.076 -1.215
95 HA THR 12 HA THR 12 -1.028 2.054 -1.831
96 HB THR 12 HB THR 12 -1.372 4.707 -3.244
97 HG1 THR 12 HG1 THR 12 -2.507 2.319 -3.658
98 HG21 THR 12 HG21 THR 12 0.417 3.900 -4.721
99 HG22 THR 12 HG22 THR 12 0.600 2.463 -3.716
100 HG23 THR 12 HG23 THR 12 0.979 4.054 -3.057
101 H SER 13 HN SER 13 0.333 2.121 -0.171
102 HA SER 13 HA SER 13 1.275 4.750 0.746
103 HB2 SER 13 HB2 SER 13 -0.196 3.556 2.416
104 HB3 SER 13 HB1 SER 13 1.019 2.282 2.483
105 HG SER 13 HG SER 13 1.037 4.188 4.061
106 H CYS 14 HN CYS 14 3.369 4.980 0.119
107 HA CYS 14 HA CYS 14 5.063 2.586 0.202
108 HB2 CYS 14 HB2 CYS 14 4.350 3.115 -2.139
109 HB3 CYS 14 HB1 CYS 14 5.169 4.668 -1.985
110 H LYS 15 HN LYS 15 6.791 2.858 1.398
111 HA LYS 15 HA LYS 15 8.310 5.271 1.309
112 HB2 LYS 15 HB2 LYS 15 8.243 5.902 3.608
113 HB3 LYS 15 HB1 LYS 15 6.590 5.828 3.037
114 HG2 LYS 15 HG2 LYS 15 7.862 3.588 4.585
115 HG3 LYS 15 HG1 LYS 15 7.065 4.950 5.364
116 HD2 LYS 15 HD2 LYS 15 5.247 3.631 5.268
117 HD3 LYS 15 HD1 LYS 15 5.156 4.184 3.597
118 HE2 LYS 15 HE2 LYS 15 4.978 1.677 3.996
119 HE3 LYS 15 HE1 LYS 15 6.140 2.208 2.778
120 HZ1 LYS 15 HZ1 LYS 15 6.922 0.468 4.425
121 HZ2 LYS 15 HZ2 LYS 15 6.935 1.702 5.581
122 HZ3 LYS 15 HZ3 LYS 15 7.926 1.820 4.207
123 H21 OCA 101 HA1 OCT 1 7.706 -1.808 1.085
124 H22 OCA 101 HA2 OCT 1 7.786 -3.567 1.020
125 H31 OCA 101 HB1 OCT 1 9.699 -3.665 2.255
126 H32 OCA 101 HB2 OCT 1 10.289 -2.112 1.656
127 H41 OCA 101 HC1 OCT 1 8.354 -1.086 3.000
128 H42 OCA 101 HC2 OCT 1 8.270 -2.649 3.813
129 H51 OCA 101 HD1 OCT 1 9.843 -1.902 5.199
130 H52 OCA 101 HD2 OCT 1 10.970 -1.988 3.843
131 H61 OCA 101 HE1 OCT 1 11.048 0.243 3.614
132 H62 OCA 101 HE2 OCT 1 9.310 0.423 3.857
133 H71 OCA 101 HF1 OCT 1 10.530 1.552 5.631
134 H72 OCA 101 HF2 OCT 1 9.650 0.167 6.288
135 H81 OCA 101 HG1 OCT 1 11.538 -0.931 6.842
136 H82 OCA 101 HG2 OCT 1 12.237 0.689 6.817
137 H83 OCA 101 HG3 OCT 1 12.411 -0.368 5.415
Start of MODEL 5
1 HA PRO 2 HA PRO 2 8.631 -1.705 1.267
2 HB2 PRO 2 HB2 PRO 2 9.128 0.869 0.045
3 HB3 PRO 2 HB1 PRO 2 10.127 -0.014 1.197
4 HG2 PRO 2 HG2 PRO 2 10.844 0.423 -1.394
5 HG3 PRO 2 HG1 PRO 2 11.400 -0.969 -0.446
6 HD2 PRO 2 HD2 PRO 2 9.196 -0.817 -2.475
7 HD3 PRO 2 HD1 PRO 2 10.429 -2.078 -2.242
8 H CYS 3 HN CYS 3 6.773 -1.642 -1.431
9 HA CYS 3 HA CYS 3 4.813 0.160 -0.189
10 HB2 CYS 3 HB2 CYS 3 4.879 -0.917 -3.020
11 HB3 CYS 3 HB1 CYS 3 3.679 0.193 -2.371
12 H LYS 4 HN LYS 4 3.348 -0.877 1.020
13 HA LYS 4 HA LYS 4 2.710 -3.678 0.367
14 HB2 LYS 4 HB2 LYS 4 3.770 -3.131 2.623
15 HB3 LYS 4 HB1 LYS 4 2.279 -2.290 3.016
16 HG2 LYS 4 HG2 LYS 4 2.155 -4.441 3.987
17 HG3 LYS 4 HG1 LYS 4 1.063 -4.432 2.602
18 HD2 LYS 4 HD2 LYS 4 2.719 -5.592 1.255
19 HD3 LYS 4 HD1 LYS 4 3.870 -5.544 2.593
20 HE2 LYS 4 HE2 LYS 4 2.282 -6.890 3.942
21 HE3 LYS 4 HE1 LYS 4 1.225 -6.997 2.534
22 HZ1 LYS 4 HZ1 LYS 4 3.063 -8.085 1.337
23 HZ2 LYS 4 HZ2 LYS 4 2.557 -8.972 2.688
24 HZ3 LYS 4 HZ3 LYS 4 3.992 -8.068 2.755
25 H ASN 5 HN ASN 5 0.725 -4.002 -0.452
26 HA ASN 5 HA ASN 5 -1.309 -1.963 0.146
27 HB2 ASN 5 HB2 ASN 5 -1.262 -3.974 -2.114
28 HB3 ASN 5 HB1 ASN 5 -2.467 -2.717 -1.869
29 HD21 ASN 5 HD21 ASN 5 -1.919 -0.562 -2.278
30 HD22 ASN 5 HD22 ASN 5 -0.538 -0.146 -3.227
31 HA O6H 6 HA MSA 6 -2.858 -5.408 2.509
32 HB1 O6H 6 HB1 MSA 6 -4.374 -4.652 4.257
33 HB2 O6H 6 HB2 MSA 6 -4.448 -3.051 3.529
34 HF11 O6H 6 HF11 MSA 6 -3.154 -6.109 5.464
35 HF12 O6H 6 HF12 MSA 6 -1.493 -6.489 5.686
36 HF13 O6H 6 HF13 MSA 6 -2.118 -6.257 4.103
37 HF23 O6H 6 HF23 MSA 6 -4.189 -1.141 4.218
38 HF22 O6H 6 HF22 MSA 6 -2.834 -0.092 4.113
39 HF21 O6H 6 HF21 MSA 6 -3.152 -1.215 2.854
40 HE1 O6H 6 HE1 MSA 6 -0.147 -4.726 6.470
41 HE2 O6H 6 HE2 MSA 6 -0.989 -0.665 5.461
42 HH2 O6H 6 HH2 MSA 6 1.425 -2.987 7.066
43 HH3 O6H 6 HH3 MSA 6 0.444 -1.790 7.814
44 HH1 O6H 6 HH1 MSA 6 1.295 -1.422 6.369
45 HN O6H 6 HN MSA 6 -2.537 -2.675 1.875
46 H PHE 7 HN PHE 7 -4.831 -3.078 0.798
47 HA PHE 7 HA PHE 7 -6.981 -5.074 0.580
48 HB2 PHE 7 HB2 PHE 7 -7.367 -2.158 -0.022
49 HB3 PHE 7 HB1 PHE 7 -8.559 -3.354 0.474
50 HD1 PHE 7 HD1 PHE 7 -7.893 -4.436 2.899
51 HD2 PHE 7 HD2 PHE 7 -6.912 -0.537 1.499
52 HE1 PHE 7 HE1 PHE 7 -7.665 -3.656 5.224
53 HE2 PHE 7 HE2 PHE 7 -6.686 0.246 3.814
54 HZ PHE 7 HZ PHE 7 -7.061 -1.316 5.681
55 H DTR 8 HN DTR 8 -4.660 -3.288 -1.180
56 HA DTR 8 HA DTR 8 -6.015 -3.924 -3.705
57 HB2 DTR 8 HB2 DTR 8 -3.121 -4.407 -3.078
58 HB3 DTR 8 HB1 DTR 8 -4.370 -5.602 -3.417
59 HD1 DTR 8 HD1 DTR 8 -1.853 -3.401 -5.124
60 HE1 DTR 8 HE1 DTR 8 -2.035 -3.681 -7.681
61 HZ2 DTR 8 HZ2 DTR 8 -3.796 -4.859 -9.529
62 HH2 DTR 8 HH2 DTR 8 -5.892 -6.138 -9.603
63 HZ3 DTR 8 HZ3 DTR 8 -7.085 -6.729 -7.560
64 HE3 DTR 8 HE3 DTR 8 -6.229 -6.067 -5.349
65 H LYS 9 HN LYS 9 -6.192 -2.121 -5.045
66 HA LYS 9 HA LYS 9 -3.896 -0.339 -5.163
67 HB2 LYS 9 HB2 LYS 9 -4.816 -1.458 -7.218
68 HB3 LYS 9 HB1 LYS 9 -6.246 -0.451 -7.050
69 HG2 LYS 9 HG2 LYS 9 -4.964 1.541 -7.389
70 HG3 LYS 9 HG1 LYS 9 -3.454 0.635 -7.341
71 HD2 LYS 9 HD2 LYS 9 -5.607 0.202 -9.402
72 HD3 LYS 9 HD1 LYS 9 -4.235 1.289 -9.628
73 HE2 LYS 9 HE2 LYS 9 -2.702 -0.605 -9.293
74 HE3 LYS 9 HE1 LYS 9 -4.088 -1.682 -9.110
75 HZ1 LYS 9 HZ1 LYS 9 -3.127 -1.712 -11.360
76 HZ2 LYS 9 HZ2 LYS 9 -3.512 -0.070 -11.537
77 HZ3 LYS 9 HZ3 LYS 9 -4.745 -1.221 -11.354
78 H THR 10 HN THR 10 -6.661 -0.392 -3.465
79 HA THR 10 HA THR 10 -7.569 2.303 -3.858
80 HB THR 10 HB THR 10 -8.359 1.186 -1.323
81 HG1 THR 10 HG1 THR 10 -9.168 -0.509 -3.429
82 HG21 THR 10 HG21 THR 10 -10.597 1.364 -2.301
83 HG22 THR 10 HG22 THR 10 -9.887 1.610 -3.896
84 HG23 THR 10 HG23 THR 10 -9.649 2.816 -2.631
85 H PHE 11 HN PHE 11 -5.468 0.627 -1.568
86 HA PHE 11 HA PHE 11 -4.911 3.190 -0.254
87 HB2 PHE 11 HB2 PHE 11 -5.690 1.348 1.211
88 HB3 PHE 11 HB1 PHE 11 -4.292 0.397 0.724
89 HD1 PHE 11 HD1 PHE 11 -2.033 1.056 1.445
90 HD2 PHE 11 HD2 PHE 11 -5.506 3.110 2.798
91 HE1 PHE 11 HE1 PHE 11 -0.725 2.058 3.269
92 HE2 PHE 11 HE2 PHE 11 -4.200 4.121 4.618
93 HZ PHE 11 HZ PHE 11 -1.810 3.599 4.856
94 H THR 12 HN THR 12 -2.949 4.098 -1.396
95 HA THR 12 HA THR 12 -0.750 2.169 -1.633
96 HB THR 12 HB THR 12 -1.303 4.471 -3.519
97 HG1 THR 12 HG1 THR 12 -2.305 3.063 -4.773
98 HG21 THR 12 HG21 THR 12 1.081 3.933 -3.291
99 HG22 THR 12 HG22 THR 12 0.473 3.481 -4.884
100 HG23 THR 12 HG23 THR 12 0.736 2.241 -3.658
101 H SER 13 HN SER 13 0.684 2.683 -0.109
102 HA SER 13 HA SER 13 1.474 5.502 0.117
103 HB2 SER 13 HB2 SER 13 1.180 3.534 2.399
104 HB3 SER 13 HB1 SER 13 1.854 5.158 2.543
105 HG SER 13 HG SER 13 -0.534 5.212 1.290
106 H CYS 14 HN CYS 14 3.536 5.678 -0.604
107 HA CYS 14 HA CYS 14 5.460 3.613 0.233
108 HB2 CYS 14 HB2 CYS 14 5.493 5.066 -2.425
109 HB3 CYS 14 HB1 CYS 14 6.610 3.812 -1.896
110 H LYS 15 HN LYS 15 6.782 4.563 1.650
111 HA LYS 15 HA LYS 15 8.327 5.978 2.534
112 HB2 LYS 15 HB2 LYS 15 9.373 6.130 0.386
113 HB3 LYS 15 HB1 LYS 15 8.145 7.234 -0.201
114 HG2 LYS 15 HG2 LYS 15 9.027 8.721 1.792
115 HG3 LYS 15 HG1 LYS 15 10.478 7.747 1.551
116 HD2 LYS 15 HD2 LYS 15 10.785 9.626 0.177
117 HD3 LYS 15 HD1 LYS 15 10.274 8.342 -0.920
118 HE2 LYS 15 HE2 LYS 15 8.478 10.476 0.242
119 HE3 LYS 15 HE1 LYS 15 9.153 10.494 -1.382
120 HZ1 LYS 15 HZ1 LYS 15 7.193 8.551 -0.286
121 HZ2 LYS 15 HZ2 LYS 15 7.952 8.369 -1.792
122 HZ3 LYS 15 HZ3 LYS 15 6.932 9.689 -1.515
123 H21 OCA 101 HA1 OCT 1 6.828 -4.495 -0.195
124 H22 OCA 101 HA2 OCT 1 6.965 -2.880 0.492
125 H31 OCA 101 HB1 OCT 1 8.957 -5.059 1.060
126 H32 OCA 101 HB2 OCT 1 8.733 -3.530 1.915
127 H41 OCA 101 HC1 OCT 1 6.273 -4.533 2.209
128 H42 OCA 101 HC2 OCT 1 7.170 -6.047 2.081
129 H51 OCA 101 HD1 OCT 1 7.302 -5.730 4.331
130 H52 OCA 101 HD2 OCT 1 8.736 -4.829 3.837
131 H61 OCA 101 HE1 OCT 1 6.215 -3.297 3.874
132 H62 OCA 101 HE2 OCT 1 6.807 -3.834 5.448
133 H71 OCA 101 HF1 OCT 1 7.626 -1.582 4.843
134 H72 OCA 101 HF2 OCT 1 8.429 -2.275 3.430
135 H81 OCA 101 HG1 OCT 1 10.174 -2.284 4.898
136 H82 OCA 101 HG2 OCT 1 9.477 -3.858 5.280
137 H83 OCA 101 HG3 OCT 1 9.130 -2.468 6.307
Start of MODEL 6
1 HA PRO 2 HA PRO 2 8.829 -0.382 1.772
2 HB2 PRO 2 HB2 PRO 2 9.334 1.367 -0.410
3 HB3 PRO 2 HB1 PRO 2 10.462 0.877 0.854
4 HG2 PRO 2 HG2 PRO 2 10.665 0.207 -1.839
5 HG3 PRO 2 HG1 PRO 2 11.500 -0.606 -0.507
6 HD2 PRO 2 HD2 PRO 2 9.027 -1.411 -1.973
7 HD3 PRO 2 HD1 PRO 2 10.332 -2.421 -1.315
8 H CYS 3 HN CYS 3 7.059 -1.344 -0.937
9 HA CYS 3 HA CYS 3 5.120 0.838 -0.578
10 HB2 CYS 3 HB2 CYS 3 5.484 -1.046 -2.922
11 HB3 CYS 3 HB1 CYS 3 4.229 0.183 -2.799
12 H LYS 4 HN LYS 4 3.432 0.299 0.662
13 HA LYS 4 HA LYS 4 2.728 -2.547 0.834
14 HB2 LYS 4 HB2 LYS 4 1.709 -1.868 3.069
15 HB3 LYS 4 HB1 LYS 4 3.457 -1.882 2.977
16 HG2 LYS 4 HG2 LYS 4 3.411 0.574 2.616
17 HG3 LYS 4 HG1 LYS 4 1.665 0.531 2.861
18 HD2 LYS 4 HD2 LYS 4 2.607 1.159 4.934
19 HD3 LYS 4 HD1 LYS 4 2.134 -0.532 5.102
20 HE2 LYS 4 HE2 LYS 4 4.306 -0.241 6.087
21 HE3 LYS 4 HE1 LYS 4 4.484 -1.179 4.604
22 HZ1 LYS 4 HZ1 LYS 4 6.183 0.571 4.860
23 HZ2 LYS 4 HZ2 LYS 4 4.961 1.750 4.812
24 HZ3 LYS 4 HZ3 LYS 4 5.251 0.774 3.461
25 H ASN 5 HN ASN 5 0.962 -2.999 -0.308
26 HA ASN 5 HA ASN 5 -1.326 -1.171 0.034
27 HB2 ASN 5 HB2 ASN 5 -1.086 -3.350 -2.052
28 HB3 ASN 5 HB1 ASN 5 -2.280 -2.062 -1.986
29 HD21 ASN 5 HD21 ASN 5 0.931 -2.949 -2.878
30 HD22 ASN 5 HD22 ASN 5 1.332 -1.492 -3.709
31 HA O6H 6 HA MSA 6 -2.352 -4.690 2.554
32 HB1 O6H 6 HB1 MSA 6 -4.082 -4.071 4.224
33 HB2 O6H 6 HB2 MSA 6 -4.184 -2.478 3.483
34 HF11 O6H 6 HF11 MSA 6 -2.514 -5.504 6.274
35 HF12 O6H 6 HF12 MSA 6 -1.184 -5.827 5.237
36 HF13 O6H 6 HF13 MSA 6 -2.723 -5.457 4.569
37 HF23 O6H 6 HF23 MSA 6 -3.417 -0.966 3.006
38 HF22 O6H 6 HF22 MSA 6 -2.114 0.138 3.176
39 HF21 O6H 6 HF21 MSA 6 -3.404 0.158 4.306
40 HE1 O6H 6 HE1 MSA 6 -0.112 -3.984 6.782
41 HE2 O6H 6 HE2 MSA 6 -0.746 -0.001 5.401
42 HH2 O6H 6 HH2 MSA 6 0.458 -0.857 7.876
43 HH3 O6H 6 HH3 MSA 6 1.506 -0.841 6.516
44 HH1 O6H 6 HH1 MSA 6 1.375 -2.255 7.482
45 HN O6H 6 HN MSA 6 -2.473 -1.970 1.787
46 H PHE 7 HN PHE 7 -4.661 -2.809 0.711
47 HA PHE 7 HA PHE 7 -6.455 -5.143 0.640
48 HB2 PHE 7 HB2 PHE 7 -7.499 -2.462 -0.100
49 HB3 PHE 7 HB1 PHE 7 -8.271 -3.764 0.804
50 HD1 PHE 7 HD1 PHE 7 -6.753 -0.593 1.009
51 HD2 PHE 7 HD2 PHE 7 -7.328 -4.198 3.198
52 HE1 PHE 7 HE1 PHE 7 -6.233 0.597 3.095
53 HE2 PHE 7 HE2 PHE 7 -6.806 -3.014 5.290
54 HZ PHE 7 HZ PHE 7 -6.239 -0.618 5.236
55 H DTR 8 HN DTR 8 -4.538 -3.026 -1.241
56 HA DTR 8 HA DTR 8 -5.796 -4.008 -3.709
57 HB2 DTR 8 HB2 DTR 8 -2.883 -3.991 -3.035
58 HB3 DTR 8 HB1 DTR 8 -3.906 -5.358 -3.464
59 HD1 DTR 8 HD1 DTR 8 -1.302 -3.378 -4.935
60 HE1 DTR 8 HE1 DTR 8 -1.391 -3.381 -7.507
61 HZ2 DTR 8 HZ2 DTR 8 -3.241 -4.036 -9.530
62 HH2 DTR 8 HH2 DTR 8 -5.524 -4.895 -9.800
63 HZ3 DTR 8 HZ3 DTR 8 -6.901 -5.453 -7.862
64 HE3 DTR 8 HE3 DTR 8 -6.048 -5.176 -5.571
65 H LYS 9 HN LYS 9 -6.493 -2.245 -4.926
66 HA LYS 9 HA LYS 9 -4.564 -0.128 -5.396
67 HB2 LYS 9 HB2 LYS 9 -5.620 -1.284 -7.302
68 HB3 LYS 9 HB1 LYS 9 -7.194 -0.733 -6.761
69 HG2 LYS 9 HG2 LYS 9 -6.434 0.622 -8.596
70 HG3 LYS 9 HG1 LYS 9 -6.486 1.593 -7.125
71 HD2 LYS 9 HD2 LYS 9 -4.465 2.135 -8.263
72 HD3 LYS 9 HD1 LYS 9 -4.025 1.152 -6.865
73 HE2 LYS 9 HE2 LYS 9 -2.773 0.450 -8.826
74 HE3 LYS 9 HE1 LYS 9 -3.879 -0.825 -8.312
75 HZ1 LYS 9 HZ1 LYS 9 -4.522 1.119 -10.462
76 HZ2 LYS 9 HZ2 LYS 9 -5.356 -0.310 -10.073
77 HZ3 LYS 9 HZ3 LYS 9 -3.806 -0.391 -10.760
78 H THR 10 HN THR 10 -6.961 -0.605 -3.221
79 HA THR 10 HA THR 10 -8.187 1.990 -3.308
80 HB THR 10 HB THR 10 -9.056 1.299 -1.014
81 HG1 THR 10 HG1 THR 10 -8.645 -0.745 -0.325
82 HG21 THR 10 HG21 THR 10 -9.604 -0.501 -3.379
83 HG22 THR 10 HG22 THR 10 -10.389 1.042 -3.038
84 HG23 THR 10 HG23 THR 10 -10.637 -0.334 -1.962
85 H PHE 11 HN PHE 11 -5.485 0.522 -1.609
86 HA PHE 11 HA PHE 11 -4.837 3.176 -0.531
87 HB2 PHE 11 HB2 PHE 11 -5.624 1.466 1.176
88 HB3 PHE 11 HB1 PHE 11 -4.135 0.589 0.842
89 HD1 PHE 11 HD1 PHE 11 -5.663 3.124 2.770
90 HD2 PHE 11 HD2 PHE 11 -1.926 1.914 1.131
91 HE1 PHE 11 HE1 PHE 11 -4.491 4.526 4.413
92 HE2 PHE 11 HE2 PHE 11 -0.749 3.315 2.779
93 HZ PHE 11 HZ PHE 11 -2.033 4.620 4.420
94 H THR 12 HN THR 12 -2.936 3.760 -1.957
95 HA THR 12 HA THR 12 -0.913 1.637 -2.147
96 HB THR 12 HB THR 12 -1.364 3.947 -4.054
97 HG1 THR 12 HG1 THR 12 -2.234 1.271 -4.012
98 HG21 THR 12 HG21 THR 12 0.978 3.229 -3.948
99 HG22 THR 12 HG22 THR 12 0.249 2.785 -5.490
100 HG23 THR 12 HG23 THR 12 0.485 1.562 -4.242
101 H SER 13 HN SER 13 0.680 2.025 -0.736
102 HA SER 13 HA SER 13 1.584 4.802 -0.428
103 HB2 SER 13 HB2 SER 13 1.970 4.323 1.999
104 HB3 SER 13 HB1 SER 13 0.272 4.313 1.530
105 HG SER 13 HG SER 13 0.688 1.916 1.276
106 H CYS 14 HN CYS 14 3.690 4.970 -1.023
107 HA CYS 14 HA CYS 14 5.455 2.698 -0.416
108 HB2 CYS 14 HB2 CYS 14 5.809 4.943 -2.419
109 HB3 CYS 14 HB1 CYS 14 7.024 3.719 -2.065
110 H LYS 15 HN LYS 15 6.459 2.970 1.428
111 HA LYS 15 HA LYS 15 7.682 5.528 2.096
112 HB2 LYS 15 HB2 LYS 15 5.638 4.108 3.805
113 HB3 LYS 15 HB1 LYS 15 6.796 5.241 4.481
114 HG2 LYS 15 HG2 LYS 15 4.764 5.902 2.357
115 HG3 LYS 15 HG1 LYS 15 4.593 6.245 4.081
116 HD2 LYS 15 HD2 LYS 15 6.838 7.499 3.815
117 HD3 LYS 15 HD1 LYS 15 6.476 7.458 2.089
118 HE2 LYS 15 HE2 LYS 15 4.733 8.636 4.248
119 HE3 LYS 15 HE1 LYS 15 5.714 9.544 3.102
120 HZ1 LYS 15 HZ1 LYS 15 3.497 7.726 2.315
121 HZ2 LYS 15 HZ2 LYS 15 4.353 8.792 1.306
122 HZ3 LYS 15 HZ3 LYS 15 3.328 9.397 2.514
123 H21 OCA 101 HA1 OCT 1 7.506 -1.677 2.071
124 H22 OCA 101 HA2 OCT 1 7.267 -3.417 2.245
125 H31 OCA 101 HB1 OCT 1 9.424 -1.675 3.320
126 H32 OCA 101 HB2 OCT 1 9.837 -3.335 2.886
127 H41 OCA 101 HC1 OCT 1 8.202 -2.306 5.100
128 H42 OCA 101 HC2 OCT 1 7.531 -3.710 4.269
129 H51 OCA 101 HD1 OCT 1 10.379 -3.624 5.236
130 H52 OCA 101 HD2 OCT 1 9.049 -4.166 6.261
131 H61 OCA 101 HE1 OCT 1 8.553 -5.649 4.085
132 H62 OCA 101 HE2 OCT 1 10.303 -5.480 3.927
133 H71 OCA 101 HF1 OCT 1 8.846 -6.502 6.360
134 H72 OCA 101 HF2 OCT 1 10.599 -6.342 6.193
135 H81 OCA 101 HG1 OCT 1 10.658 -8.390 5.347
136 H82 OCA 101 HG2 OCT 1 9.712 -7.820 3.971
137 H83 OCA 101 HG3 OCT 1 8.898 -8.494 5.384
Start of MODEL 7
1 HA PRO 2 HA PRO 2 9.008 -0.583 2.007
2 HB2 PRO 2 HB2 PRO 2 9.347 1.848 0.722
3 HB3 PRO 2 HB1 PRO 2 10.594 1.005 1.642
4 HG2 PRO 2 HG2 PRO 2 10.526 1.494 -1.169
5 HG3 PRO 2 HG1 PRO 2 11.747 0.600 -0.254
6 HD2 PRO 2 HD2 PRO 2 9.465 -0.413 -1.844
7 HD3 PRO 2 HD1 PRO 2 11.006 -1.200 -1.440
8 H CYS 3 HN CYS 3 7.483 -1.371 -0.735
9 HA CYS 3 HA CYS 3 5.300 0.580 -0.407
10 HB2 CYS 3 HB2 CYS 3 5.592 -1.338 -2.715
11 HB3 CYS 3 HB1 CYS 3 4.651 0.143 -2.642
12 H LYS 4 HN LYS 4 3.564 -0.149 0.693
13 HA LYS 4 HA LYS 4 2.915 -3.011 0.460
14 HB2 LYS 4 HB2 LYS 4 4.003 -2.521 2.661
15 HB3 LYS 4 HB1 LYS 4 2.686 -1.410 3.015
16 HG2 LYS 4 HG2 LYS 4 2.347 -3.548 4.109
17 HG3 LYS 4 HG1 LYS 4 1.085 -3.239 2.916
18 HD2 LYS 4 HD2 LYS 4 1.827 -5.558 2.808
19 HD3 LYS 4 HD1 LYS 4 2.249 -4.704 1.322
20 HE2 LYS 4 HE2 LYS 4 4.532 -4.472 2.053
21 HE3 LYS 4 HE1 LYS 4 4.140 -5.160 3.627
22 HZ1 LYS 4 HZ1 LYS 4 5.210 -6.765 2.152
23 HZ2 LYS 4 HZ2 LYS 4 3.940 -6.613 1.038
24 HZ3 LYS 4 HZ3 LYS 4 3.645 -7.258 2.580
25 H ASN 5 HN ASN 5 1.030 -3.170 -0.521
26 HA ASN 5 HA ASN 5 -1.050 -1.200 0.164
27 HB2 ASN 5 HB2 ASN 5 -1.186 -3.123 -2.147
28 HB3 ASN 5 HB1 ASN 5 -2.110 -1.651 -1.905
29 HD21 ASN 5 HD21 ASN 5 0.842 -3.024 -3.020
30 HD22 ASN 5 HD22 ASN 5 1.512 -1.580 -3.687
31 HA O6H 6 HA MSA 6 -2.387 -4.803 2.393
32 HB1 O6H 6 HB1 MSA 6 -3.948 -4.225 4.170
33 HB2 O6H 6 HB2 MSA 6 -4.183 -2.626 3.473
34 HF11 O6H 6 HF11 MSA 6 -1.089 -5.791 5.787
35 HF12 O6H 6 HF12 MSA 6 -1.663 -5.674 4.173
36 HF13 O6H 6 HF13 MSA 6 -2.755 -5.504 5.487
37 HF23 O6H 6 HF23 MSA 6 -2.428 -0.186 2.840
38 HF22 O6H 6 HF22 MSA 6 -3.831 -1.038 3.342
39 HF21 O6H 6 HF21 MSA 6 -3.237 0.269 4.284
40 HE1 O6H 6 HE1 MSA 6 0.171 -3.933 6.488
41 HE2 O6H 6 HE2 MSA 6 -0.831 0.029 5.256
42 HH2 O6H 6 HH2 MSA 6 0.850 -1.593 7.810
43 HH3 O6H 6 HH3 MSA 6 1.881 -1.716 6.442
44 HH1 O6H 6 HH1 MSA 6 0.989 -0.274 6.718
45 HN O6H 6 HN MSA 6 -2.325 -2.032 1.810
46 H PHE 7 HN PHE 7 -4.588 -2.634 0.719
47 HA PHE 7 HA PHE 7 -6.547 -4.822 0.563
48 HB2 PHE 7 HB2 PHE 7 -7.165 -1.907 0.106
49 HB3 PHE 7 HB1 PHE 7 -8.285 -3.218 0.466
50 HD1 PHE 7 HD1 PHE 7 -7.741 -4.458 2.783
51 HD2 PHE 7 HD2 PHE 7 -6.664 -0.457 1.802
52 HE1 PHE 7 HE1 PHE 7 -7.562 -3.919 5.179
53 HE2 PHE 7 HE2 PHE 7 -6.489 0.087 4.192
54 HZ PHE 7 HZ PHE 7 -6.924 -1.647 5.885
55 H DTR 8 HN DTR 8 -4.497 -2.794 -1.299
56 HA DTR 8 HA DTR 8 -5.824 -3.738 -3.749
57 HB2 DTR 8 HB2 DTR 8 -2.850 -3.637 -3.366
58 HB3 DTR 8 HB1 DTR 8 -3.836 -5.087 -3.196
59 HD1 DTR 8 HD1 DTR 8 -1.906 -3.210 -5.717
60 HE1 DTR 8 HE1 DTR 8 -2.409 -4.088 -8.089
61 HZ2 DTR 8 HZ2 DTR 8 -4.322 -5.735 -9.349
62 HH2 DTR 8 HH2 DTR 8 -6.316 -7.066 -8.813
63 HZ3 DTR 8 HZ3 DTR 8 -7.165 -7.199 -6.527
64 HE3 DTR 8 HE3 DTR 8 -6.056 -6.006 -4.685
65 H LYS 9 HN LYS 9 -6.259 -2.075 -5.198
66 HA LYS 9 HA LYS 9 -4.378 0.123 -5.407
67 HB2 LYS 9 HB2 LYS 9 -5.719 0.715 -7.428
68 HB3 LYS 9 HB1 LYS 9 -5.013 -0.893 -7.477
69 HG2 LYS 9 HG2 LYS 9 -7.230 -1.790 -6.727
70 HG3 LYS 9 HG1 LYS 9 -7.882 -0.165 -6.951
71 HD2 LYS 9 HD2 LYS 9 -8.301 -1.572 -8.908
72 HD3 LYS 9 HD1 LYS 9 -7.236 -0.222 -9.306
73 HE2 LYS 9 HE2 LYS 9 -5.293 -1.710 -9.100
74 HE3 LYS 9 HE1 LYS 9 -6.369 -3.055 -8.729
75 HZ1 LYS 9 HZ1 LYS 9 -5.585 -2.920 -11.079
76 HZ2 LYS 9 HZ2 LYS 9 -6.509 -1.508 -11.257
77 HZ3 LYS 9 HZ3 LYS 9 -7.271 -2.982 -10.902
78 H THR 10 HN THR 10 -7.021 -0.481 -3.578
79 HA THR 10 HA THR 10 -8.291 2.093 -3.724
80 HB THR 10 HB THR 10 -9.314 1.245 -1.491
81 HG1 THR 10 HG1 THR 10 -9.152 -1.081 -1.344
82 HG21 THR 10 HG21 THR 10 -9.772 -0.250 -4.078
83 HG22 THR 10 HG22 THR 10 -10.523 1.278 -3.614
84 HG23 THR 10 HG23 THR 10 -10.888 -0.194 -2.712
85 H PHE 11 HN PHE 11 -5.912 0.533 -1.630
86 HA PHE 11 HA PHE 11 -5.349 3.147 -0.415
87 HB2 PHE 11 HB2 PHE 11 -6.436 1.464 1.117
88 HB3 PHE 11 HB1 PHE 11 -4.999 0.469 0.933
89 HD1 PHE 11 HD1 PHE 11 -2.743 2.040 1.279
90 HD2 PHE 11 HD2 PHE 11 -6.551 2.570 3.104
91 HE1 PHE 11 HE1 PHE 11 -1.677 3.212 3.155
92 HE2 PHE 11 HE2 PHE 11 -5.487 3.753 4.981
93 HZ PHE 11 HZ PHE 11 -3.044 4.071 5.006
94 H THR 12 HN THR 12 -3.173 3.740 -1.359
95 HA THR 12 HA THR 12 -1.303 1.490 -1.525
96 HB THR 12 HB THR 12 -2.062 1.938 -3.784
97 HG1 THR 12 HG1 THR 12 0.162 1.450 -3.468
98 HG21 THR 12 HG21 THR 12 -1.139 4.783 -3.346
99 HG22 THR 12 HG22 THR 12 -2.810 4.248 -3.529
100 HG23 THR 12 HG23 THR 12 -1.685 4.101 -4.879
101 H SER 13 HN SER 13 0.355 1.829 -0.217
102 HA SER 13 HA SER 13 1.387 4.565 0.038
103 HB2 SER 13 HB2 SER 13 0.986 2.579 2.278
104 HB3 SER 13 HB1 SER 13 1.880 4.092 2.436
105 HG SER 13 HG SER 13 -0.692 4.199 1.356
106 H CYS 14 HN CYS 14 3.406 4.586 -0.809
107 HA CYS 14 HA CYS 14 5.249 2.510 0.136
108 HB2 CYS 14 HB2 CYS 14 4.765 2.171 -2.282
109 HB3 CYS 14 HB1 CYS 14 5.343 3.807 -2.600
110 H LYS 15 HN LYS 15 6.807 3.370 1.332
111 HA LYS 15 HA LYS 15 7.158 6.276 1.255
112 HB2 LYS 15 HB2 LYS 15 6.553 5.269 3.418
113 HB3 LYS 15 HB1 LYS 15 7.991 4.258 3.349
114 HG2 LYS 15 HG2 LYS 15 9.259 6.517 3.173
115 HG3 LYS 15 HG1 LYS 15 7.767 7.196 3.825
116 HD2 LYS 15 HD2 LYS 15 9.385 6.683 5.596
117 HD3 LYS 15 HD1 LYS 15 7.916 5.718 5.753
118 HE2 LYS 15 HE2 LYS 15 10.034 4.447 6.118
119 HE3 LYS 15 HE1 LYS 15 8.996 3.789 4.853
120 HZ1 LYS 15 HZ1 LYS 15 11.395 3.886 4.275
121 HZ2 LYS 15 HZ2 LYS 15 11.308 5.579 4.318
122 HZ3 LYS 15 HZ3 LYS 15 10.395 4.708 3.181
123 H21 OCA 101 HA1 OCT 1 8.204 -2.139 1.910
124 H22 OCA 101 HA2 OCT 1 8.427 -3.863 1.614
125 H31 OCA 101 HB1 OCT 1 10.630 -3.798 2.589
126 H32 OCA 101 HB2 OCT 1 10.540 -2.045 2.762
127 H41 OCA 101 HC1 OCT 1 10.127 -3.232 4.883
128 H42 OCA 101 HC2 OCT 1 8.752 -2.254 4.370
129 H51 OCA 101 HD1 OCT 1 8.354 -4.783 3.231
130 H52 OCA 101 HD2 OCT 1 8.885 -5.079 4.888
131 H61 OCA 101 HE1 OCT 1 7.121 -3.104 5.330
132 H62 OCA 101 HE2 OCT 1 6.407 -3.813 3.881
133 H71 OCA 101 HF1 OCT 1 6.422 -6.020 4.985
134 H72 OCA 101 HF2 OCT 1 5.447 -4.833 5.859
135 H81 OCA 101 HG1 OCT 1 7.318 -6.438 7.000
136 H82 OCA 101 HG2 OCT 1 6.769 -4.901 7.669
137 H83 OCA 101 HG3 OCT 1 8.247 -4.967 6.710
Start of MODEL 8
1 HA PRO 2 HA PRO 2 8.571 -1.334 2.196
2 HB2 PRO 2 HB2 PRO 2 9.498 0.914 1.052
3 HB3 PRO 2 HB1 PRO 2 10.569 -0.408 1.528
4 HG2 PRO 2 HG2 PRO 2 9.524 0.303 -1.177
5 HG3 PRO 2 HG1 PRO 2 11.137 -0.264 -0.711
6 HD2 PRO 2 HD2 PRO 2 9.188 -1.864 -1.806
7 HD3 PRO 2 HD1 PRO 2 10.518 -2.458 -0.794
8 H CYS 3 HN CYS 3 6.959 -1.146 -0.811
9 HA CYS 3 HA CYS 3 5.014 0.717 0.383
10 HB2 CYS 3 HB2 CYS 3 5.856 1.409 -1.846
11 HB3 CYS 3 HB1 CYS 3 5.295 -0.119 -2.517
12 H LYS 4 HN LYS 4 3.396 -0.335 1.371
13 HA LYS 4 HA LYS 4 2.776 -3.056 0.437
14 HB2 LYS 4 HB2 LYS 4 3.714 -3.036 2.677
15 HB3 LYS 4 HB1 LYS 4 2.539 -1.840 3.194
16 HG2 LYS 4 HG2 LYS 4 2.040 -4.132 3.978
17 HG3 LYS 4 HG1 LYS 4 0.747 -3.421 3.010
18 HD2 LYS 4 HD2 LYS 4 1.124 -5.762 2.414
19 HD3 LYS 4 HD1 LYS 4 1.490 -4.689 1.064
20 HE2 LYS 4 HE2 LYS 4 3.889 -4.843 1.633
21 HE3 LYS 4 HE1 LYS 4 3.489 -5.978 2.923
22 HZ1 LYS 4 HZ1 LYS 4 2.689 -7.543 1.331
23 HZ2 LYS 4 HZ2 LYS 4 4.226 -7.040 0.826
24 HZ3 LYS 4 HZ3 LYS 4 2.847 -6.434 0.058
25 H ASN 5 HN ASN 5 0.888 -3.376 -0.449
26 HA ASN 5 HA ASN 5 -1.305 -1.509 0.164
27 HB2 ASN 5 HB2 ASN 5 -1.077 -3.431 -2.165
28 HB3 ASN 5 HB1 ASN 5 -2.305 -2.192 -1.945
29 HD21 ASN 5 HD21 ASN 5 -1.777 -0.035 -2.330
30 HD22 ASN 5 HD22 ASN 5 -0.354 0.401 -3.203
31 HA O6H 6 HA MSA 6 -2.611 -5.196 2.294
32 HB1 O6H 6 HB1 MSA 6 -4.339 -4.686 3.979
33 HB2 O6H 6 HB2 MSA 6 -4.436 -3.040 3.366
34 HF11 O6H 6 HF11 MSA 6 -3.684 -1.367 3.107
35 HF12 O6H 6 HF12 MSA 6 -2.832 -0.142 3.955
36 HF13 O6H 6 HF13 MSA 6 -4.217 -0.869 4.661
37 HF23 O6H 6 HF23 MSA 6 -2.092 -6.126 3.752
38 HF22 O6H 6 HF22 MSA 6 -2.991 -6.257 5.208
39 HF21 O6H 6 HF21 MSA 6 -1.292 -6.500 5.226
40 HE1 O6H 6 HE1 MSA 6 -1.295 -0.682 5.782
41 HE2 O6H 6 HE2 MSA 6 -0.216 -4.761 6.393
42 HH2 O6H 6 HH2 MSA 6 1.037 -3.075 7.468
43 HH3 O6H 6 HH3 MSA 6 0.082 -1.741 7.981
44 HH1 O6H 6 HH1 MSA 6 1.145 -1.571 6.643
45 HN O6H 6 HN MSA 6 -2.569 -2.411 1.789
46 H PHE 7 HN PHE 7 -4.788 -3.036 0.579
47 HA PHE 7 HA PHE 7 -6.670 -5.276 0.239
48 HB2 PHE 7 HB2 PHE 7 -7.405 -2.416 -0.298
49 HB3 PHE 7 HB1 PHE 7 -8.444 -3.761 0.158
50 HD1 PHE 7 HD1 PHE 7 -6.984 -0.822 1.278
51 HD2 PHE 7 HD2 PHE 7 -7.845 -4.788 2.557
52 HE1 PHE 7 HE1 PHE 7 -6.865 -0.086 3.619
53 HE2 PHE 7 HE2 PHE 7 -7.729 -4.058 4.905
54 HZ PHE 7 HZ PHE 7 -7.230 -1.704 5.437
55 H DTR 8 HN DTR 8 -4.557 -3.142 -1.394
56 HA DTR 8 HA DTR 8 -5.645 -3.998 -3.983
57 HB2 DTR 8 HB2 DTR 8 -2.849 -4.187 -2.975
58 HB3 DTR 8 HB1 DTR 8 -3.850 -5.405 -3.760
59 HD1 DTR 8 HD1 DTR 8 -0.982 -3.362 -4.471
60 HE1 DTR 8 HE1 DTR 8 -0.652 -2.973 -6.990
61 HZ2 DTR 8 HZ2 DTR 8 -2.189 -3.212 -9.350
62 HH2 DTR 8 HH2 DTR 8 -4.387 -3.996 -10.117
63 HZ3 DTR 8 HZ3 DTR 8 -6.053 -4.809 -8.530
64 HE3 DTR 8 HE3 DTR 8 -5.568 -4.903 -6.121
65 H LYS 9 HN LYS 9 -6.283 -2.156 -5.112
66 HA LYS 9 HA LYS 9 -4.312 -0.033 -5.434
67 HB2 LYS 9 HB2 LYS 9 -6.889 -0.677 -6.877
68 HB3 LYS 9 HB1 LYS 9 -5.941 0.758 -7.206
69 HG2 LYS 9 HG2 LYS 9 -4.634 -1.899 -7.379
70 HG3 LYS 9 HG1 LYS 9 -5.686 -1.349 -8.685
71 HD2 LYS 9 HD2 LYS 9 -3.506 -0.669 -9.296
72 HD3 LYS 9 HD1 LYS 9 -4.306 0.787 -8.699
73 HE2 LYS 9 HE2 LYS 9 -3.236 0.363 -6.490
74 HE3 LYS 9 HE1 LYS 9 -2.339 -0.943 -7.227
75 HZ1 LYS 9 HZ1 LYS 9 -1.539 0.803 -8.867
76 HZ2 LYS 9 HZ2 LYS 9 -0.902 0.859 -7.298
77 HZ3 LYS 9 HZ3 LYS 9 -2.118 1.951 -7.757
78 H THR 10 HN THR 10 -6.715 -0.574 -3.301
79 HA THR 10 HA THR 10 -8.045 1.974 -3.361
80 HB THR 10 HB THR 10 -8.052 -0.052 -1.112
81 HG1 THR 10 HG1 THR 10 -10.199 -0.488 -2.370
82 HG21 THR 10 HG21 THR 10 -10.261 0.909 -0.627
83 HG22 THR 10 HG22 THR 10 -10.048 2.058 -1.946
84 HG23 THR 10 HG23 THR 10 -8.993 2.131 -0.535
85 H PHE 11 HN PHE 11 -5.437 0.505 -1.491
86 HA PHE 11 HA PHE 11 -5.043 3.074 -0.119
87 HB2 PHE 11 HB2 PHE 11 -5.712 1.251 1.393
88 HB3 PHE 11 HB1 PHE 11 -4.315 0.316 0.871
89 HD1 PHE 11 HD1 PHE 11 -2.049 0.987 1.537
90 HD2 PHE 11 HD2 PHE 11 -5.489 3.076 2.928
91 HE1 PHE 11 HE1 PHE 11 -0.696 2.029 3.308
92 HE2 PHE 11 HE2 PHE 11 -4.139 4.124 4.698
93 HZ PHE 11 HZ PHE 11 -1.740 3.600 4.892
94 H THR 12 HN THR 12 -3.127 4.056 -1.271
95 HA THR 12 HA THR 12 -0.902 2.180 -1.653
96 HB THR 12 HB THR 12 -1.814 4.439 -3.433
97 HG1 THR 12 HG1 THR 12 -1.876 2.713 -4.962
98 HG21 THR 12 HG21 THR 12 0.601 4.599 -3.267
99 HG22 THR 12 HG22 THR 12 0.163 3.927 -4.836
100 HG23 THR 12 HG23 THR 12 0.770 2.872 -3.562
101 H SER 13 HN SER 13 0.520 2.629 -0.111
102 HA SER 13 HA SER 13 1.472 5.405 0.044
103 HB2 SER 13 HB2 SER 13 1.339 3.457 2.363
104 HB3 SER 13 HB1 SER 13 1.943 5.114 2.424
105 HG SER 13 HG SER 13 -0.521 5.087 1.365
106 H CYS 14 HN CYS 14 3.412 5.368 -0.988
107 HA CYS 14 HA CYS 14 5.179 3.060 -0.483
108 HB2 CYS 14 HB2 CYS 14 5.242 4.890 -2.890
109 HB3 CYS 14 HB1 CYS 14 6.153 3.404 -2.665
110 H LYS 15 HN LYS 15 6.782 3.576 0.857
111 HA LYS 15 HA LYS 15 7.772 6.334 0.876
112 HB2 LYS 15 HB2 LYS 15 8.945 5.547 3.014
113 HB3 LYS 15 HB1 LYS 15 7.198 5.732 3.070
114 HG2 LYS 15 HG2 LYS 15 6.826 3.445 3.127
115 HG3 LYS 15 HG1 LYS 15 8.415 3.072 2.455
116 HD2 LYS 15 HD2 LYS 15 8.256 4.454 5.091
117 HD3 LYS 15 HD1 LYS 15 7.896 2.728 5.013
118 HE2 LYS 15 HE2 LYS 15 10.251 3.154 5.546
119 HE3 LYS 15 HE1 LYS 15 10.062 2.287 4.025
120 HZ1 LYS 15 HZ1 LYS 15 11.734 4.052 3.912
121 HZ2 LYS 15 HZ2 LYS 15 10.551 5.211 4.262
122 HZ3 LYS 15 HZ3 LYS 15 10.466 4.319 2.819
123 H21 OCA 101 HA1 OCT 1 6.398 -4.005 1.491
124 H22 OCA 101 HA2 OCT 1 6.925 -2.372 1.894
125 H31 OCA 101 HB1 OCT 1 9.104 -3.924 2.559
126 H32 OCA 101 HB2 OCT 1 7.904 -3.277 3.681
127 H41 OCA 101 HC1 OCT 1 6.915 -5.673 2.441
128 H42 OCA 101 HC2 OCT 1 8.494 -5.975 3.169
129 H51 OCA 101 HD1 OCT 1 6.544 -4.430 4.778
130 H52 OCA 101 HD2 OCT 1 6.202 -6.145 4.538
131 H61 OCA 101 HE1 OCT 1 8.802 -6.294 5.178
132 H62 OCA 101 HE2 OCT 1 8.362 -4.835 6.068
133 H71 OCA 101 HF1 OCT 1 6.520 -6.086 7.146
134 H72 OCA 101 HF2 OCT 1 8.108 -6.777 7.494
135 H81 OCA 101 HG1 OCT 1 7.729 -8.457 5.739
136 H82 OCA 101 HG2 OCT 1 6.116 -7.795 5.481
137 H83 OCA 101 HG3 OCT 1 6.527 -8.538 7.026
Start of MODEL 9
1 HA PRO 2 HA PRO 2 8.868 -0.763 1.742
2 HB2 PRO 2 HB2 PRO 2 9.080 1.674 0.691
3 HB3 PRO 2 HB1 PRO 2 10.519 0.687 0.980
4 HG2 PRO 2 HG2 PRO 2 9.058 1.208 -1.573
5 HG3 PRO 2 HG1 PRO 2 10.803 1.109 -1.281
6 HD2 PRO 2 HD2 PRO 2 9.229 -0.940 -2.303
7 HD3 PRO 2 HD1 PRO 2 10.821 -1.155 -1.549
8 H CYS 3 HN CYS 3 7.067 -1.415 -0.946
9 HA CYS 3 HA CYS 3 4.880 0.389 -0.152
10 HB2 CYS 3 HB2 CYS 3 5.124 -1.186 -2.723
11 HB3 CYS 3 HB1 CYS 3 3.966 0.090 -2.361
12 H LYS 4 HN LYS 4 3.550 -0.604 1.247
13 HA LYS 4 HA LYS 4 2.820 -3.402 0.689
14 HB2 LYS 4 HB2 LYS 4 3.868 -3.148 2.888
15 HB3 LYS 4 HB1 LYS 4 2.713 -1.901 3.315
16 HG2 LYS 4 HG2 LYS 4 1.945 -3.804 4.410
17 HG3 LYS 4 HG1 LYS 4 0.920 -3.687 2.983
18 HD2 LYS 4 HD2 LYS 4 3.384 -5.419 3.101
19 HD3 LYS 4 HD1 LYS 4 1.788 -5.999 3.570
20 HE2 LYS 4 HE2 LYS 4 0.971 -5.428 1.297
21 HE3 LYS 4 HE1 LYS 4 2.617 -4.977 0.854
22 HZ1 LYS 4 HZ1 LYS 4 1.578 -7.672 1.536
23 HZ2 LYS 4 HZ2 LYS 4 3.237 -7.322 1.541
24 HZ3 LYS 4 HZ3 LYS 4 2.343 -7.166 0.107
25 H ASN 5 HN ASN 5 0.934 -3.530 -0.297
26 HA ASN 5 HA ASN 5 -1.116 -1.536 0.366
27 HB2 ASN 5 HB2 ASN 5 -0.965 -3.333 -2.065
28 HB3 ASN 5 HB1 ASN 5 -2.129 -2.042 -1.787
29 HD21 ASN 5 HD21 ASN 5 -0.128 -2.488 -3.915
30 HD22 ASN 5 HD22 ASN 5 0.829 -1.052 -3.957
31 HA O6H 6 HA MSA 6 -2.651 -5.177 2.371
32 HB1 O6H 6 HB1 MSA 6 -4.281 -4.633 4.101
33 HB2 O6H 6 HB2 MSA 6 -4.413 -2.991 3.481
34 HF11 O6H 6 HF11 MSA 6 -4.054 -0.700 4.709
35 HF12 O6H 6 HF12 MSA 6 -3.690 -1.358 3.166
36 HF13 O6H 6 HF13 MSA 6 -2.706 -0.113 3.824
37 HF23 O6H 6 HF23 MSA 6 -1.347 -6.247 4.226
38 HF22 O6H 6 HF22 MSA 6 -3.015 -6.032 4.568
39 HF21 O6H 6 HF21 MSA 6 -1.917 -6.384 5.840
40 HE1 O6H 6 HE1 MSA 6 -1.150 -0.586 5.703
41 HE2 O6H 6 HE2 MSA 6 -0.126 -4.660 6.446
42 HH2 O6H 6 HH2 MSA 6 1.171 -2.939 7.447
43 HH3 O6H 6 HH3 MSA 6 1.305 -1.495 6.524
44 HH1 O6H 6 HH1 MSA 6 0.263 -1.548 7.888
45 HN O6H 6 HN MSA 6 -2.484 -2.394 1.914
46 H PHE 7 HN PHE 7 -4.699 -2.896 0.673
47 HA PHE 7 HA PHE 7 -6.740 -4.995 0.399
48 HB2 PHE 7 HB2 PHE 7 -7.267 -2.074 -0.093
49 HB3 PHE 7 HB1 PHE 7 -8.408 -3.349 0.318
50 HD1 PHE 7 HD1 PHE 7 -6.954 -0.519 1.531
51 HD2 PHE 7 HD2 PHE 7 -7.674 -4.553 2.679
52 HE1 PHE 7 HE1 PHE 7 -6.763 0.125 3.893
53 HE2 PHE 7 HE2 PHE 7 -7.481 -3.916 5.048
54 HZ PHE 7 HZ PHE 7 -7.026 -1.576 5.657
55 H DTR 8 HN DTR 8 -4.515 -3.070 -1.383
56 HA DTR 8 HA DTR 8 -5.901 -3.843 -3.856
57 HB2 DTR 8 HB2 DTR 8 -2.931 -3.682 -3.450
58 HB3 DTR 8 HB1 DTR 8 -3.905 -5.141 -3.653
59 HD1 DTR 8 HD1 DTR 8 -4.911 -5.615 -6.104
60 HE1 DTR 8 HE1 DTR 8 -4.247 -4.752 -8.440
61 HZ2 DTR 8 HZ2 DTR 8 -2.687 -2.668 -9.524
62 HH2 DTR 8 HH2 DTR 8 -1.250 -0.811 -8.817
63 HZ3 DTR 8 HZ3 DTR 8 -0.883 -0.331 -6.453
64 HE3 DTR 8 HE3 DTR 8 -1.929 -1.708 -4.701
65 H LYS 9 HN LYS 9 -6.716 -2.026 -4.903
66 HA LYS 9 HA LYS 9 -4.722 -0.015 -5.575
67 HB2 LYS 9 HB2 LYS 9 -5.889 -1.169 -7.375
68 HB3 LYS 9 HB1 LYS 9 -7.436 -0.677 -6.735
69 HG2 LYS 9 HG2 LYS 9 -7.134 0.764 -8.503
70 HG3 LYS 9 HG1 LYS 9 -6.575 1.727 -7.137
71 HD2 LYS 9 HD2 LYS 9 -4.696 0.087 -8.814
72 HD3 LYS 9 HD1 LYS 9 -5.136 1.738 -9.243
73 HE2 LYS 9 HE2 LYS 9 -3.835 0.855 -6.670
74 HE3 LYS 9 HE1 LYS 9 -3.030 1.666 -8.013
75 HZ1 LYS 9 HZ1 LYS 9 -4.710 3.513 -7.643
76 HZ2 LYS 9 HZ2 LYS 9 -3.496 3.344 -6.474
77 HZ3 LYS 9 HZ3 LYS 9 -5.064 2.766 -6.159
78 H THR 10 HN THR 10 -7.138 -0.388 -3.339
79 HA THR 10 HA THR 10 -8.156 2.295 -3.320
80 HB THR 10 HB THR 10 -8.260 0.418 -0.976
81 HG1 THR 10 HG1 THR 10 -10.004 0.329 -3.242
82 HG21 THR 10 HG21 THR 10 -10.468 1.445 -0.664
83 HG22 THR 10 HG22 THR 10 -10.215 2.424 -2.108
84 HG23 THR 10 HG23 THR 10 -9.191 2.660 -0.692
85 H PHE 11 HN PHE 11 -5.506 0.583 -1.770
86 HA PHE 11 HA PHE 11 -4.760 3.074 -0.399
87 HB2 PHE 11 HB2 PHE 11 -5.680 1.385 1.172
88 HB3 PHE 11 HB1 PHE 11 -4.382 0.294 0.706
89 HD1 PHE 11 HD1 PHE 11 -2.045 0.820 1.312
90 HD2 PHE 11 HD2 PHE 11 -5.308 3.188 2.677
91 HE1 PHE 11 HE1 PHE 11 -0.602 1.802 3.042
92 HE2 PHE 11 HE2 PHE 11 -3.867 4.174 4.412
93 HZ PHE 11 HZ PHE 11 -1.513 3.484 4.595
94 H THR 12 HN THR 12 -2.777 3.695 -1.688
95 HA THR 12 HA THR 12 -0.769 1.562 -1.840
96 HB THR 12 HB THR 12 0.029 2.661 -3.961
97 HG1 THR 12 HG1 THR 12 -1.220 4.648 -3.498
98 HG21 THR 12 HG21 THR 12 -1.343 0.611 -4.007
99 HG22 THR 12 HG22 THR 12 -1.654 1.647 -5.398
100 HG23 THR 12 HG23 THR 12 -2.800 1.603 -4.059
101 H SER 13 HN SER 13 0.824 2.122 -0.448
102 HA SER 13 HA SER 13 1.596 4.955 -0.352
103 HB2 SER 13 HB2 SER 13 1.313 3.113 2.027
104 HB3 SER 13 HB1 SER 13 1.913 4.772 2.080
105 HG SER 13 HG SER 13 -0.475 4.565 0.787
106 H CYS 14 HN CYS 14 3.662 5.118 -1.067
107 HA CYS 14 HA CYS 14 5.591 3.091 -0.141
108 HB2 CYS 14 HB2 CYS 14 5.765 4.846 -2.604
109 HB3 CYS 14 HB1 CYS 14 6.931 3.619 -2.117
110 H LYS 15 HN LYS 15 6.711 3.905 1.528
111 HA LYS 15 HA LYS 15 7.945 6.515 1.245
112 HB2 LYS 15 HB2 LYS 15 7.196 7.128 3.601
113 HB3 LYS 15 HB1 LYS 15 5.988 7.243 2.331
114 HG2 LYS 15 HG2 LYS 15 4.995 5.154 3.034
115 HG3 LYS 15 HG1 LYS 15 6.259 4.931 4.245
116 HD2 LYS 15 HD2 LYS 15 4.245 7.180 4.177
117 HD3 LYS 15 HD1 LYS 15 4.199 5.783 5.254
118 HE2 LYS 15 HE2 LYS 15 6.363 6.473 6.202
119 HE3 LYS 15 HE1 LYS 15 6.352 7.892 5.157
120 HZ1 LYS 15 HZ1 LYS 15 4.462 7.271 7.359
121 HZ2 LYS 15 HZ2 LYS 15 4.235 8.542 6.257
122 HZ3 LYS 15 HZ3 LYS 15 5.583 8.542 7.287
123 H21 OCA 101 HA1 OCT 1 7.723 -2.297 1.520
124 H22 OCA 101 HA2 OCT 1 7.844 -4.018 1.163
125 H31 OCA 101 HB1 OCT 1 10.357 -2.850 2.076
126 H32 OCA 101 HB2 OCT 1 9.527 -4.313 2.609
127 H41 OCA 101 HC1 OCT 1 9.685 -2.719 4.434
128 H42 OCA 101 HC2 OCT 1 8.891 -1.486 3.452
129 H51 OCA 101 HD1 OCT 1 6.836 -2.385 3.747
130 H52 OCA 101 HD2 OCT 1 7.441 -4.043 3.752
131 H61 OCA 101 HE1 OCT 1 8.148 -2.292 6.048
132 H62 OCA 101 HE2 OCT 1 6.491 -2.891 5.943
133 H71 OCA 101 HF1 OCT 1 8.996 -4.579 5.941
134 H72 OCA 101 HF2 OCT 1 7.345 -5.192 5.802
135 H81 OCA 101 HG1 OCT 1 6.864 -4.779 8.002
136 H82 OCA 101 HG2 OCT 1 8.032 -3.463 8.124
137 H83 OCA 101 HG3 OCT 1 8.586 -5.138 8.119
Start of MODEL 10
1 HA PRO 2 HA PRO 2 8.970 -0.177 1.642
2 HB2 PRO 2 HB2 PRO 2 9.384 2.006 0.154
3 HB3 PRO 2 HB1 PRO 2 10.731 1.040 0.771
4 HG2 PRO 2 HG2 PRO 2 9.539 1.102 -1.968
5 HG3 PRO 2 HG1 PRO 2 11.240 0.981 -1.488
6 HD2 PRO 2 HD2 PRO 2 9.643 -1.155 -2.249
7 HD3 PRO 2 HD1 PRO 2 11.134 -1.286 -1.297
8 H CYS 3 HN CYS 3 7.292 -1.147 -1.077
9 HA CYS 3 HA CYS 3 5.190 0.871 -0.671
10 HB2 CYS 3 HB2 CYS 3 5.497 -1.017 -3.011
11 HB3 CYS 3 HB1 CYS 3 4.361 0.317 -2.878
12 H LYS 4 HN LYS 4 3.497 0.207 0.509
13 HA LYS 4 HA LYS 4 2.904 -2.681 0.613
14 HB2 LYS 4 HB2 LYS 4 3.905 -1.652 2.704
15 HB3 LYS 4 HB1 LYS 4 2.455 -0.670 2.822
16 HG2 LYS 4 HG2 LYS 4 1.929 -2.371 4.249
17 HG3 LYS 4 HG1 LYS 4 1.245 -2.994 2.749
18 HD2 LYS 4 HD2 LYS 4 4.054 -3.664 3.541
19 HD3 LYS 4 HD1 LYS 4 2.693 -4.553 4.220
20 HE2 LYS 4 HE2 LYS 4 3.196 -4.225 1.268
21 HE3 LYS 4 HE1 LYS 4 3.736 -5.611 2.212
22 HZ1 LYS 4 HZ1 LYS 4 1.684 -6.169 1.167
23 HZ2 LYS 4 HZ2 LYS 4 0.935 -4.767 1.741
24 HZ3 LYS 4 HZ3 LYS 4 1.379 -5.985 2.828
25 H ASN 5 HN ASN 5 1.039 -3.035 -0.464
26 HA ASN 5 HA ASN 5 -1.130 -1.102 -0.023
27 HB2 ASN 5 HB2 ASN 5 -2.226 -2.419 -1.976
28 HB3 ASN 5 HB1 ASN 5 -0.957 -1.255 -2.325
29 HD21 ASN 5 HD21 ASN 5 0.987 -1.950 -3.102
30 HD22 ASN 5 HD22 ASN 5 1.270 -3.572 -3.626
31 HA O6H 6 HA MSA 6 -2.483 -4.436 2.577
32 HB1 O6H 6 HB1 MSA 6 -4.171 -3.619 4.192
33 HB2 O6H 6 HB2 MSA 6 -4.197 -2.072 3.351
34 HF11 O6H 6 HF11 MSA 6 -2.779 -5.079 4.587
35 HF12 O6H 6 HF12 MSA 6 -2.861 -4.926 6.294
36 HF13 O6H 6 HF13 MSA 6 -1.398 -5.425 5.545
37 HF23 O6H 6 HF23 MSA 6 -3.200 -0.640 2.642
38 HF22 O6H 6 HF22 MSA 6 -2.010 0.544 3.005
39 HF21 O6H 6 HF21 MSA 6 -3.443 0.448 3.949
40 HE1 O6H 6 HE1 MSA 6 -0.245 -3.535 6.795
41 HE2 O6H 6 HE2 MSA 6 -0.650 0.362 5.105
42 HH2 O6H 6 HH2 MSA 6 0.951 -1.643 7.777
43 HH3 O6H 6 HH3 MSA 6 0.684 -0.039 7.223
44 HH1 O6H 6 HH1 MSA 6 1.754 -1.075 6.370
45 HN O6H 6 HN MSA 6 -2.395 -1.757 1.695
46 H PHE 7 HN PHE 7 -4.667 -2.481 0.624
47 HA PHE 7 HA PHE 7 -6.614 -4.693 0.685
48 HB2 PHE 7 HB2 PHE 7 -7.253 -1.815 0.033
49 HB3 PHE 7 HB1 PHE 7 -8.374 -3.109 0.444
50 HD1 PHE 7 HD1 PHE 7 -6.481 -0.383 1.670
51 HD2 PHE 7 HD2 PHE 7 -8.158 -4.123 2.808
52 HE1 PHE 7 HE1 PHE 7 -6.333 0.279 4.033
53 HE2 PHE 7 HE2 PHE 7 -8.019 -3.469 5.178
54 HZ PHE 7 HZ PHE 7 -7.103 -1.265 5.791
55 H DTR 8 HN DTR 8 -4.594 -2.818 -1.354
56 HA DTR 8 HA DTR 8 -5.993 -3.872 -3.721
57 HB2 DTR 8 HB2 DTR 8 -3.027 -3.938 -3.249
58 HB3 DTR 8 HB1 DTR 8 -4.127 -5.315 -3.257
59 HD1 DTR 8 HD1 DTR 8 -5.167 -6.027 -5.670
60 HE1 DTR 8 HE1 DTR 8 -4.265 -5.694 -8.059
61 HZ2 DTR 8 HZ2 DTR 8 -2.345 -4.088 -9.361
62 HH2 DTR 8 HH2 DTR 8 -0.683 -2.348 -8.870
63 HZ3 DTR 8 HZ3 DTR 8 -0.368 -1.511 -6.599
64 HE3 DTR 8 HE3 DTR 8 -1.696 -2.387 -4.723
65 H LYS 9 HN LYS 9 -6.508 -2.182 -5.121
66 HA LYS 9 HA LYS 9 -4.433 -0.225 -5.664
67 HB2 LYS 9 HB2 LYS 9 -7.088 -0.610 -7.057
68 HB3 LYS 9 HB1 LYS 9 -5.733 0.357 -7.625
69 HG2 LYS 9 HG2 LYS 9 -4.381 -1.682 -7.819
70 HG3 LYS 9 HG1 LYS 9 -5.784 -2.634 -7.321
71 HD2 LYS 9 HD2 LYS 9 -7.030 -1.815 -9.259
72 HD3 LYS 9 HD1 LYS 9 -5.639 -0.850 -9.752
73 HE2 LYS 9 HE2 LYS 9 -4.323 -2.907 -10.008
74 HE3 LYS 9 HE1 LYS 9 -5.731 -3.859 -9.539
75 HZ1 LYS 9 HZ1 LYS 9 -6.902 -3.012 -11.478
76 HZ2 LYS 9 HZ2 LYS 9 -5.463 -3.790 -11.938
77 HZ3 LYS 9 HZ3 LYS 9 -5.545 -2.098 -11.924
78 H THR 10 HN THR 10 -7.094 -0.412 -3.660
79 HA THR 10 HA THR 10 -7.988 2.306 -3.939
80 HB THR 10 HB THR 10 -8.532 0.437 -1.629
81 HG1 THR 10 HG1 THR 10 -10.573 0.365 -3.248
82 HG21 THR 10 HG21 THR 10 -10.097 2.748 -2.792
83 HG22 THR 10 HG22 THR 10 -9.207 2.758 -1.267
84 HG23 THR 10 HG23 THR 10 -10.621 1.721 -1.458
85 H PHE 11 HN PHE 11 -5.937 0.494 -1.677
86 HA PHE 11 HA PHE 11 -4.922 3.075 -0.708
87 HB2 PHE 11 HB2 PHE 11 -6.413 1.775 0.922
88 HB3 PHE 11 HB1 PHE 11 -5.084 0.629 1.034
89 HD1 PHE 11 HD1 PHE 11 -2.771 2.553 0.973
90 HD2 PHE 11 HD2 PHE 11 -6.476 2.664 3.066
91 HE1 PHE 11 HE1 PHE 11 -1.736 3.930 2.725
92 HE2 PHE 11 HE2 PHE 11 -5.445 4.048 4.820
93 HZ PHE 11 HZ PHE 11 -3.072 4.682 4.650
94 H THR 12 HN THR 12 -2.738 3.018 -1.821
95 HA THR 12 HA THR 12 -1.137 0.792 -0.807
96 HB THR 12 HB THR 12 -1.428 0.452 -3.208
97 HG1 THR 12 HG1 THR 12 1.172 1.270 -3.354
98 HG21 THR 12 HG21 THR 12 -0.498 2.041 -4.840
99 HG22 THR 12 HG22 THR 12 -0.185 3.186 -3.536
100 HG23 THR 12 HG23 THR 12 -1.842 2.738 -3.936
101 H SER 13 HN SER 13 0.366 1.478 0.550
102 HA SER 13 HA SER 13 1.181 4.296 0.400
103 HB2 SER 13 HB2 SER 13 1.782 3.991 2.834
104 HB3 SER 13 HB1 SER 13 0.062 3.864 2.473
105 HG SER 13 HG SER 13 1.582 1.524 2.424
106 H CYS 14 HN CYS 14 3.251 4.668 -0.232
107 HA CYS 14 HA CYS 14 5.230 2.552 0.268
108 HB2 CYS 14 HB2 CYS 14 4.482 2.534 -2.123
109 HB3 CYS 14 HB1 CYS 14 5.060 4.191 -2.273
110 H LYS 15 HN LYS 15 6.969 3.252 1.281
111 HA LYS 15 HA LYS 15 7.214 5.881 2.221
112 HB2 LYS 15 HB2 LYS 15 8.222 3.970 3.385
113 HB3 LYS 15 HB1 LYS 15 9.341 3.737 2.045
114 HG2 LYS 15 HG2 LYS 15 10.497 4.869 3.799
115 HG3 LYS 15 HG1 LYS 15 10.244 6.013 2.483
116 HD2 LYS 15 HD2 LYS 15 8.070 6.604 3.830
117 HD3 LYS 15 HD1 LYS 15 8.972 5.908 5.178
118 HE2 LYS 15 HE2 LYS 15 9.408 8.236 5.203
119 HE3 LYS 15 HE1 LYS 15 10.859 7.460 4.571
120 HZ1 LYS 15 HZ1 LYS 15 10.133 8.018 2.328
121 HZ2 LYS 15 HZ2 LYS 15 10.274 9.415 3.275
122 HZ3 LYS 15 HZ3 LYS 15 8.742 8.768 2.942
123 H21 OCA 101 HA1 OCT 1 7.656 -3.443 1.479
124 H22 OCA 101 HA2 OCT 1 7.590 -1.682 1.483
125 H31 OCA 101 HB1 OCT 1 9.245 -3.526 3.099
126 H32 OCA 101 HB2 OCT 1 10.002 -2.017 2.581
127 H41 OCA 101 HC1 OCT 1 7.757 -0.961 3.438
128 H42 OCA 101 HC2 OCT 1 7.663 -2.450 4.380
129 H51 OCA 101 HD1 OCT 1 8.828 -1.204 5.872
130 H52 OCA 101 HD2 OCT 1 10.192 -1.777 4.910
131 H61 OCA 101 HE1 OCT 1 8.911 0.667 3.906
132 H62 OCA 101 HE2 OCT 1 9.694 0.831 5.480
133 H71 OCA 101 HF1 OCT 1 11.770 -0.081 4.536
134 H72 OCA 101 HF2 OCT 1 10.982 -0.218 2.959
135 H81 OCA 101 HG1 OCT 1 11.315 2.370 4.456
136 H82 OCA 101 HG2 OCT 1 10.744 2.153 2.800
137 H83 OCA 101 HG3 OCT 1 12.423 1.793 3.210
Start of MODEL 11
1 HA PRO 2 HA PRO 2 8.989 0.276 1.240
2 HB2 PRO 2 HB2 PRO 2 9.112 1.835 -0.909
3 HB3 PRO 2 HB1 PRO 2 10.552 1.002 -0.312
4 HG2 PRO 2 HG2 PRO 2 8.831 0.365 -2.655
5 HG3 PRO 2 HG1 PRO 2 10.581 0.169 -2.459
6 HD2 PRO 2 HD2 PRO 2 8.620 -1.836 -2.165
7 HD3 PRO 2 HD1 PRO 2 10.327 -1.951 -1.695
8 H CYS 3 HN CYS 3 6.907 -1.302 -0.949
9 HA CYS 3 HA CYS 3 4.806 0.689 -0.411
10 HB2 CYS 3 HB2 CYS 3 5.116 -1.075 -2.847
11 HB3 CYS 3 HB1 CYS 3 3.749 -0.012 -2.535
12 H LYS 4 HN LYS 4 3.241 -0.074 0.877
13 HA LYS 4 HA LYS 4 2.766 -2.984 0.877
14 HB2 LYS 4 HB2 LYS 4 3.776 -2.046 3.001
15 HB3 LYS 4 HB1 LYS 4 2.299 -1.113 3.208
16 HG2 LYS 4 HG2 LYS 4 2.240 -3.114 4.559
17 HG3 LYS 4 HG1 LYS 4 1.003 -3.179 3.303
18 HD2 LYS 4 HD2 LYS 4 2.431 -4.624 1.954
19 HD3 LYS 4 HD1 LYS 4 3.698 -4.533 3.180
20 HE2 LYS 4 HE2 LYS 4 2.176 -5.569 4.802
21 HE3 LYS 4 HE1 LYS 4 0.942 -5.693 3.551
22 HZ1 LYS 4 HZ1 LYS 4 2.197 -7.764 3.907
23 HZ2 LYS 4 HZ2 LYS 4 3.614 -6.985 3.394
24 HZ3 LYS 4 HZ3 LYS 4 2.319 -7.192 2.321
25 H ASN 5 HN ASN 5 0.918 -3.367 -0.174
26 HA ASN 5 HA ASN 5 -1.317 -1.498 0.257
27 HB2 ASN 5 HB2 ASN 5 -1.028 -3.610 -1.893
28 HB3 ASN 5 HB1 ASN 5 -2.287 -2.386 -1.787
29 HD21 ASN 5 HD21 ASN 5 -1.829 -0.277 -2.393
30 HD22 ASN 5 HD22 ASN 5 -0.390 0.133 -3.261
31 HA O6H 6 HA MSA 6 -2.724 -5.015 2.633
32 HB1 O6H 6 HB1 MSA 6 -4.388 -4.328 4.282
33 HB2 O6H 6 HB2 MSA 6 -4.502 -2.740 3.531
34 HF11 O6H 6 HF11 MSA 6 -4.079 -1.191 3.392
35 HF12 O6H 6 HF12 MSA 6 -2.656 -0.283 3.081
36 HF13 O6H 6 HF13 MSA 6 -3.621 0.079 4.455
37 HF23 O6H 6 HF23 MSA 6 -3.196 -5.659 4.866
38 HF22 O6H 6 HF22 MSA 6 -2.348 -5.861 6.347
39 HF21 O6H 6 HF21 MSA 6 -1.510 -5.990 4.854
40 HE1 O6H 6 HE1 MSA 6 -1.189 -0.184 5.525
41 HE2 O6H 6 HE2 MSA 6 -0.377 -4.172 6.807
42 HH2 O6H 6 HH2 MSA 6 0.555 -0.545 7.060
43 HH3 O6H 6 HH3 MSA 6 1.392 -2.034 6.871
44 HH1 O6H 6 HH1 MSA 6 0.283 -1.831 8.166
45 HN O6H 6 HN MSA 6 -2.523 -2.267 1.986
46 H PHE 7 HN PHE 7 -4.711 -2.823 0.757
47 HA PHE 7 HA PHE 7 -6.773 -4.908 0.554
48 HB2 PHE 7 HB2 PHE 7 -7.172 -1.978 -0.031
49 HB3 PHE 7 HB1 PHE 7 -8.401 -3.202 0.270
50 HD1 PHE 7 HD1 PHE 7 -6.776 -0.493 1.646
51 HD2 PHE 7 HD2 PHE 7 -8.065 -4.416 2.657
52 HE1 PHE 7 HE1 PHE 7 -6.766 0.127 4.027
53 HE2 PHE 7 HE2 PHE 7 -8.058 -3.806 5.041
54 HZ PHE 7 HZ PHE 7 -7.397 -1.536 5.727
55 H DTR 8 HN DTR 8 -4.507 -3.074 -1.258
56 HA DTR 8 HA DTR 8 -5.751 -4.021 -3.753
57 HB2 DTR 8 HB2 DTR 8 -2.816 -3.999 -3.127
58 HB3 DTR 8 HB1 DTR 8 -3.862 -5.415 -3.129
59 HD1 DTR 8 HD1 DTR 8 -4.737 -6.287 -5.524
60 HE1 DTR 8 HE1 DTR 8 -3.795 -5.979 -7.901
61 HZ2 DTR 8 HZ2 DTR 8 -1.951 -4.278 -9.208
62 HH2 DTR 8 HH2 DTR 8 -0.438 -2.404 -8.732
63 HZ3 DTR 8 HZ3 DTR 8 -0.254 -1.469 -6.483
64 HE3 DTR 8 HE3 DTR 8 -1.573 -2.375 -4.618
65 H LYS 9 HN LYS 9 -6.226 -2.300 -5.128
66 HA LYS 9 HA LYS 9 -4.141 -0.320 -5.564
67 HB2 LYS 9 HB2 LYS 9 -6.737 -0.707 -7.064
68 HB3 LYS 9 HB1 LYS 9 -5.339 0.214 -7.594
69 HG2 LYS 9 HG2 LYS 9 -4.043 -1.763 -7.872
70 HG3 LYS 9 HG1 LYS 9 -5.295 -2.752 -7.118
71 HD2 LYS 9 HD2 LYS 9 -6.825 -2.184 -8.958
72 HD3 LYS 9 HD1 LYS 9 -5.545 -1.238 -9.718
73 HE2 LYS 9 HE2 LYS 9 -4.181 -3.227 -9.972
74 HE3 LYS 9 HE1 LYS 9 -5.388 -4.190 -9.119
75 HZ1 LYS 9 HZ1 LYS 9 -5.824 -2.794 -11.709
76 HZ2 LYS 9 HZ2 LYS 9 -6.957 -3.760 -10.891
77 HZ3 LYS 9 HZ3 LYS 9 -5.545 -4.456 -11.519
78 H THR 10 HN THR 10 -6.773 -0.571 -3.615
79 HA THR 10 HA THR 10 -7.884 2.055 -3.952
80 HB THR 10 HB THR 10 -8.271 0.262 -1.558
81 HG1 THR 10 HG1 THR 10 -9.371 0.090 -4.183
82 HG21 THR 10 HG21 THR 10 -10.503 1.289 -1.534
83 HG22 THR 10 HG22 THR 10 -10.074 2.257 -2.944
84 HG23 THR 10 HG23 THR 10 -9.236 2.510 -1.413
85 H PHE 11 HN PHE 11 -5.636 0.498 -1.704
86 HA PHE 11 HA PHE 11 -5.188 3.105 -0.444
87 HB2 PHE 11 HB2 PHE 11 -5.912 1.158 0.993
88 HB3 PHE 11 HB1 PHE 11 -4.361 0.408 0.636
89 HD1 PHE 11 HD1 PHE 11 -6.125 2.668 2.743
90 HD2 PHE 11 HD2 PHE 11 -2.243 1.711 1.281
91 HE1 PHE 11 HE1 PHE 11 -5.118 3.898 4.620
92 HE2 PHE 11 HE2 PHE 11 -1.232 2.936 3.159
93 HZ PHE 11 HZ PHE 11 -2.669 4.031 4.829
94 H THR 12 HN THR 12 -3.009 4.065 -0.985
95 HA THR 12 HA THR 12 -0.992 2.125 -1.852
96 HB THR 12 HB THR 12 -1.469 4.850 -3.088
97 HG1 THR 12 HG1 THR 12 -2.688 2.548 -3.543
98 HG21 THR 12 HG21 THR 12 0.895 4.180 -3.095
99 HG22 THR 12 HG22 THR 12 0.220 4.167 -4.723
100 HG23 THR 12 HG23 THR 12 0.459 2.650 -3.857
101 H SER 13 HN SER 13 0.544 2.165 -0.334
102 HA SER 13 HA SER 13 1.452 4.786 0.621
103 HB2 SER 13 HB2 SER 13 0.152 3.607 2.384
104 HB3 SER 13 HB1 SER 13 1.303 2.273 2.302
105 HG SER 13 HG SER 13 1.503 4.348 3.820
106 H CYS 14 HN CYS 14 3.416 5.056 -0.317
107 HA CYS 14 HA CYS 14 5.287 2.787 -0.205
108 HB2 CYS 14 HB2 CYS 14 5.069 4.966 -2.293
109 HB3 CYS 14 HB1 CYS 14 6.405 3.824 -2.192
110 H LYS 15 HN LYS 15 7.044 3.102 0.950
111 HA LYS 15 HA LYS 15 7.885 5.863 1.533
112 HB2 LYS 15 HB2 LYS 15 6.834 4.816 3.520
113 HB3 LYS 15 HB1 LYS 15 7.998 3.501 3.424
114 HG2 LYS 15 HG2 LYS 15 9.817 5.098 3.799
115 HG3 LYS 15 HG1 LYS 15 8.635 6.399 3.933
116 HD2 LYS 15 HD2 LYS 15 7.617 5.252 5.854
117 HD3 LYS 15 HD1 LYS 15 8.841 3.984 5.729
118 HE2 LYS 15 HE2 LYS 15 9.355 6.909 6.271
119 HE3 LYS 15 HE1 LYS 15 9.422 5.607 7.459
120 HZ1 LYS 15 HZ1 LYS 15 11.625 6.171 6.693
121 HZ2 LYS 15 HZ2 LYS 15 11.181 5.894 5.081
122 HZ3 LYS 15 HZ3 LYS 15 11.225 4.605 6.182
123 H21 OCA 101 HA1 OCT 1 9.135 -2.547 2.824
124 H22 OCA 101 HA2 OCT 1 8.933 -0.893 2.250
125 H31 OCA 101 HB1 OCT 1 6.895 -2.980 2.787
126 H32 OCA 101 HB2 OCT 1 6.599 -1.883 1.437
127 H41 OCA 101 HC1 OCT 1 7.495 -0.351 3.662
128 H42 OCA 101 HC2 OCT 1 5.932 -0.300 2.842
129 H51 OCA 101 HD1 OCT 1 5.045 -1.995 4.270
130 H52 OCA 101 HD2 OCT 1 6.633 -2.322 4.960
131 H61 OCA 101 HE1 OCT 1 5.387 0.391 5.222
132 H62 OCA 101 HE2 OCT 1 4.933 -0.916 6.313
133 H71 OCA 101 HF1 OCT 1 7.482 -1.175 6.689
134 H72 OCA 101 HF2 OCT 1 6.634 0.158 7.477
135 H81 OCA 101 HG1 OCT 1 7.537 0.970 4.881
136 H82 OCA 101 HG2 OCT 1 8.879 0.301 5.809
137 H83 OCA 101 HG3 OCT 1 7.934 1.639 6.464
Start of MODEL 12
1 HA PRO 2 HA PRO 2 9.123 -0.299 0.920
2 HB2 PRO 2 HB2 PRO 2 9.046 2.068 -0.309
3 HB3 PRO 2 HB1 PRO 2 10.534 1.115 -0.261
4 HG2 PRO 2 HG2 PRO 2 8.684 1.604 -2.518
5 HG3 PRO 2 HG1 PRO 2 10.414 1.233 -2.540
6 HD2 PRO 2 HD2 PRO 2 8.214 -0.570 -2.935
7 HD3 PRO 2 HD1 PRO 2 9.949 -0.947 -2.936
8 H CYS 3 HN CYS 3 6.792 -1.181 -1.224
9 HA CYS 3 HA CYS 3 4.802 0.735 -0.187
10 HB2 CYS 3 HB2 CYS 3 4.531 -1.022 -2.632
11 HB3 CYS 3 HB1 CYS 3 3.506 0.329 -2.166
12 H LYS 4 HN LYS 4 3.360 -0.062 1.240
13 HA LYS 4 HA LYS 4 2.735 -2.938 1.070
14 HB2 LYS 4 HB2 LYS 4 3.763 -2.352 3.228
15 HB3 LYS 4 HB1 LYS 4 2.516 -1.153 3.504
16 HG2 LYS 4 HG2 LYS 4 2.158 -3.262 4.742
17 HG3 LYS 4 HG1 LYS 4 0.833 -2.856 3.652
18 HD2 LYS 4 HD2 LYS 4 1.298 -5.207 3.461
19 HD3 LYS 4 HD1 LYS 4 1.807 -4.408 1.972
20 HE2 LYS 4 HE2 LYS 4 3.540 -5.907 2.493
21 HE3 LYS 4 HE1 LYS 4 4.133 -4.325 2.994
22 HZ1 LYS 4 HZ1 LYS 4 3.044 -6.467 4.735
23 HZ2 LYS 4 HZ2 LYS 4 3.371 -4.899 5.281
24 HZ3 LYS 4 HZ3 LYS 4 4.636 -5.874 4.704
25 H ASN 5 HN ASN 5 0.910 -3.180 0.003
26 HA ASN 5 HA ASN 5 -1.240 -1.246 0.529
27 HB2 ASN 5 HB2 ASN 5 -0.817 -3.018 -1.888
28 HB3 ASN 5 HB1 ASN 5 -2.146 -1.882 -1.675
29 HD21 ASN 5 HD21 ASN 5 0.028 -2.040 -3.683
30 HD22 ASN 5 HD22 ASN 5 0.788 -0.490 -3.649
31 HA O6H 6 HA MSA 6 -2.689 -4.914 2.537
32 HB1 O6H 6 HB1 MSA 6 -4.396 -4.404 4.211
33 HB2 O6H 6 HB2 MSA 6 -4.578 -2.783 3.548
34 HF11 O6H 6 HF11 MSA 6 -2.750 -5.706 4.241
35 HF12 O6H 6 HF12 MSA 6 -2.048 -6.046 5.771
36 HF13 O6H 6 HF13 MSA 6 -1.044 -5.818 4.398
37 HF23 O6H 6 HF23 MSA 6 -4.141 -1.136 3.457
38 HF22 O6H 6 HF22 MSA 6 -3.229 0.172 4.096
39 HF21 O6H 6 HF21 MSA 6 -4.473 -0.549 5.037
40 HE1 O6H 6 HE1 MSA 6 -0.127 -4.187 6.428
41 HE2 O6H 6 HE2 MSA 6 -1.619 -0.217 5.975
42 HH2 O6H 6 HH2 MSA 6 1.115 -1.150 6.632
43 HH3 O6H 6 HH3 MSA 6 0.795 -2.404 7.761
44 HH1 O6H 6 HH1 MSA 6 -0.027 -0.901 7.888
45 HN O6H 6 HN MSA 6 -2.648 -2.139 2.021
46 H PHE 7 HN PHE 7 -4.806 -2.783 0.725
47 HA PHE 7 HA PHE 7 -6.682 -5.023 0.380
48 HB2 PHE 7 HB2 PHE 7 -7.419 -2.202 -0.293
49 HB3 PHE 7 HB1 PHE 7 -8.447 -3.524 0.246
50 HD1 PHE 7 HD1 PHE 7 -7.802 -4.382 2.727
51 HD2 PHE 7 HD2 PHE 7 -7.077 -0.489 1.164
52 HE1 PHE 7 HE1 PHE 7 -7.718 -3.478 5.015
53 HE2 PHE 7 HE2 PHE 7 -6.990 0.419 3.442
54 HZ PHE 7 HZ PHE 7 -7.311 -1.076 5.376
55 H DTR 8 HN DTR 8 -4.524 -2.904 -1.236
56 HA DTR 8 HA DTR 8 -5.454 -3.969 -3.819
57 HB2 DTR 8 HB2 DTR 8 -2.597 -3.579 -2.987
58 HB3 DTR 8 HB1 DTR 8 -3.456 -5.115 -3.027
59 HD1 DTR 8 HD1 DTR 8 -3.894 -6.222 -5.395
60 HE1 DTR 8 HE1 DTR 8 -2.912 -5.797 -7.737
61 HZ2 DTR 8 HZ2 DTR 8 -1.418 -3.794 -9.046
62 HH2 DTR 8 HH2 DTR 8 -0.368 -1.625 -8.598
63 HZ3 DTR 8 HZ3 DTR 8 -0.509 -0.591 -6.393
64 HE3 DTR 8 HE3 DTR 8 -1.697 -1.688 -4.543
65 H LYS 9 HN LYS 9 -6.153 -2.244 -5.088
66 HA LYS 9 HA LYS 9 -4.194 -0.132 -5.524
67 HB2 LYS 9 HB2 LYS 9 -6.746 -0.665 -7.053
68 HB3 LYS 9 HB1 LYS 9 -5.358 0.281 -7.579
69 HG2 LYS 9 HG2 LYS 9 -4.003 -1.682 -7.751
70 HG3 LYS 9 HG1 LYS 9 -5.274 -2.680 -7.042
71 HD2 LYS 9 HD2 LYS 9 -6.721 -2.170 -8.971
72 HD3 LYS 9 HD1 LYS 9 -5.414 -1.221 -9.683
73 HE2 LYS 9 HE2 LYS 9 -4.011 -3.196 -9.802
74 HE3 LYS 9 HE1 LYS 9 -5.259 -4.156 -9.009
75 HZ1 LYS 9 HZ1 LYS 9 -5.240 -4.461 -11.424
76 HZ2 LYS 9 HZ2 LYS 9 -5.558 -2.811 -11.644
77 HZ3 LYS 9 HZ3 LYS 9 -6.707 -3.804 -10.890
78 H THR 10 HN THR 10 -6.892 -0.600 -3.666
79 HA THR 10 HA THR 10 -8.047 2.017 -3.843
80 HB THR 10 HB THR 10 -8.384 0.077 -1.562
81 HG1 THR 10 HG1 THR 10 -10.032 0.089 -3.878
82 HG21 THR 10 HG21 THR 10 -10.630 1.062 -1.448
83 HG22 THR 10 HG22 THR 10 -10.229 2.126 -2.796
84 HG23 THR 10 HG23 THR 10 -9.376 2.289 -1.261
85 H PHE 11 HN PHE 11 -5.476 0.534 -2.009
86 HA PHE 11 HA PHE 11 -5.159 3.031 -0.501
87 HB2 PHE 11 HB2 PHE 11 -6.035 1.170 0.912
88 HB3 PHE 11 HB1 PHE 11 -4.566 0.264 0.562
89 HD1 PHE 11 HD1 PHE 11 -6.032 3.008 2.446
90 HD2 PHE 11 HD2 PHE 11 -2.417 0.976 1.485
91 HE1 PHE 11 HE1 PHE 11 -4.922 4.097 4.350
92 HE2 PHE 11 HE2 PHE 11 -1.299 2.063 3.390
93 HZ PHE 11 HZ PHE 11 -2.554 3.624 4.830
94 H THR 12 HN THR 12 -2.971 3.931 -1.104
95 HA THR 12 HA THR 12 -0.973 1.886 -1.768
96 HB THR 12 HB THR 12 -1.436 4.462 -3.289
97 HG1 THR 12 HG1 THR 12 -2.295 1.835 -3.619
98 HG21 THR 12 HG21 THR 12 0.931 3.849 -3.217
99 HG22 THR 12 HG22 THR 12 0.269 3.597 -4.832
100 HG23 THR 12 HG23 THR 12 0.535 2.219 -3.764
101 H SER 13 HN SER 13 0.577 2.046 -0.265
102 HA SER 13 HA SER 13 1.526 4.746 0.427
103 HB2 SER 13 HB2 SER 13 1.279 2.359 2.261
104 HB3 SER 13 HB1 SER 13 2.113 3.853 2.684
105 HG SER 13 HG SER 13 -0.403 4.264 1.703
106 H CYS 14 HN CYS 14 3.461 4.975 -0.579
107 HA CYS 14 HA CYS 14 5.354 2.719 -0.414
108 HB2 CYS 14 HB2 CYS 14 5.162 4.933 -2.468
109 HB3 CYS 14 HB1 CYS 14 6.470 3.757 -2.396
110 H LYS 15 HN LYS 15 6.740 3.058 1.186
111 HA LYS 15 HA LYS 15 8.451 5.295 1.252
112 HB2 LYS 15 HB2 LYS 15 7.708 6.119 3.546
113 HB3 LYS 15 HB1 LYS 15 6.726 6.598 2.170
114 HG2 LYS 15 HG2 LYS 15 5.201 4.668 2.747
115 HG3 LYS 15 HG1 LYS 15 6.108 4.524 4.254
116 HD2 LYS 15 HD2 LYS 15 4.263 5.861 4.809
117 HD3 LYS 15 HD1 LYS 15 5.587 7.005 4.598
118 HE2 LYS 15 HE2 LYS 15 3.540 6.342 2.482
119 HE3 LYS 15 HE1 LYS 15 3.440 7.727 3.564
120 HZ1 LYS 15 HZ1 LYS 15 5.571 8.505 2.641
121 HZ2 LYS 15 HZ2 LYS 15 4.349 8.409 1.468
122 HZ3 LYS 15 HZ3 LYS 15 5.552 7.219 1.540
123 H21 OCA 101 HA1 OCT 1 9.863 -3.464 0.956
124 H22 OCA 101 HA2 OCT 1 9.645 -1.735 1.219
125 H31 OCA 101 HB1 OCT 1 7.237 -2.006 1.226
126 H32 OCA 101 HB2 OCT 1 7.406 -3.723 0.848
127 H41 OCA 101 HC1 OCT 1 7.383 -4.092 3.048
128 H42 OCA 101 HC2 OCT 1 8.992 -3.371 3.094
129 H51 OCA 101 HD1 OCT 1 8.076 -1.922 4.538
130 H52 OCA 101 HD2 OCT 1 7.396 -1.163 3.096
131 H61 OCA 101 HE1 OCT 1 5.302 -1.885 3.540
132 H62 OCA 101 HE2 OCT 1 5.858 -3.428 4.189
133 H71 OCA 101 HF1 OCT 1 6.030 -0.785 5.640
134 H72 OCA 101 HF2 OCT 1 4.767 -1.992 5.893
135 H81 OCA 101 HG1 OCT 1 6.234 -2.457 7.604
136 H82 OCA 101 HG2 OCT 1 7.656 -2.089 6.625
137 H83 OCA 101 HG3 OCT 1 6.762 -3.586 6.357
Start of MODEL 13
1 HA PRO 2 HA PRO 2 9.065 -0.301 -0.254
2 HB2 PRO 2 HB2 PRO 2 8.055 -2.622 0.931
3 HB3 PRO 2 HB1 PRO 2 9.687 -2.420 0.289
4 HG2 PRO 2 HG2 PRO 2 8.911 -2.761 3.007
5 HG3 PRO 2 HG1 PRO 2 10.538 -2.476 2.376
6 HD2 PRO 2 HD2 PRO 2 8.629 -0.577 3.603
7 HD3 PRO 2 HD1 PRO 2 10.401 -0.500 3.513
8 H CYS 3 HN CYS 3 6.781 -1.367 -0.898
9 HA CYS 3 HA CYS 3 4.784 0.340 0.418
10 HB2 CYS 3 HB2 CYS 3 4.791 -0.686 -2.429
11 HB3 CYS 3 HB1 CYS 3 3.671 0.482 -1.734
12 H LYS 4 HN LYS 4 3.181 -0.674 1.461
13 HA LYS 4 HA LYS 4 2.612 -3.482 0.786
14 HB2 LYS 4 HB2 LYS 4 1.301 -2.937 3.176
15 HB3 LYS 4 HB1 LYS 4 2.794 -3.835 3.007
16 HG2 LYS 4 HG2 LYS 4 2.857 -0.857 3.264
17 HG3 LYS 4 HG1 LYS 4 2.643 -1.871 4.694
18 HD2 LYS 4 HD2 LYS 4 4.725 -3.075 4.102
19 HD3 LYS 4 HD1 LYS 4 4.941 -1.979 2.736
20 HE2 LYS 4 HE2 LYS 4 6.300 -1.320 4.667
21 HE3 LYS 4 HE1 LYS 4 5.111 -0.087 4.246
22 HZ1 LYS 4 HZ1 LYS 4 5.354 -0.604 6.678
23 HZ2 LYS 4 HZ2 LYS 4 4.637 -2.111 6.366
24 HZ3 LYS 4 HZ3 LYS 4 3.773 -0.679 6.076
25 H ASN 5 HN ASN 5 0.741 -3.831 -0.263
26 HA ASN 5 HA ASN 5 -1.413 -1.857 0.141
27 HB2 ASN 5 HB2 ASN 5 -0.921 -3.829 -2.105
28 HB3 ASN 5 HB1 ASN 5 -2.402 -2.897 -1.943
29 HD21 ASN 5 HD21 ASN 5 0.619 -1.440 -1.063
30 HD22 ASN 5 HD22 ASN 5 0.747 -0.405 -2.438
31 HA O6H 6 HA MSA 6 -2.939 -5.372 2.412
32 HB1 O6H 6 HB1 MSA 6 -4.688 -4.646 4.024
33 HB2 O6H 6 HB2 MSA 6 -4.556 -3.013 3.376
34 HF11 O6H 6 HF11 MSA 6 -2.112 -6.786 4.921
35 HF12 O6H 6 HF12 MSA 6 -3.644 -6.172 4.451
36 HF13 O6H 6 HF13 MSA 6 -3.292 -6.420 6.113
37 HF23 O6H 6 HF23 MSA 6 -3.458 -1.581 2.929
38 HF22 O6H 6 HF22 MSA 6 -2.199 -0.547 3.468
39 HF21 O6H 6 HF21 MSA 6 -3.665 -0.648 4.357
40 HE1 O6H 6 HE1 MSA 6 -0.864 -5.186 6.752
41 HE2 O6H 6 HE2 MSA 6 -0.944 -1.086 5.578
42 HH2 O6H 6 HH2 MSA 6 0.027 -2.727 8.222
43 HH3 O6H 6 HH3 MSA 6 1.111 -3.560 7.181
44 HH1 O6H 6 HH1 MSA 6 0.839 -1.879 6.969
45 HN O6H 6 HN MSA 6 -2.710 -2.623 1.801
46 H PHE 7 HN PHE 7 -4.940 -3.158 0.583
47 HA PHE 7 HA PHE 7 -6.963 -5.276 0.284
48 HB2 PHE 7 HB2 PHE 7 -7.668 -2.463 -0.361
49 HB3 PHE 7 HB1 PHE 7 -8.633 -3.714 0.417
50 HD1 PHE 7 HD1 PHE 7 -6.737 -0.761 0.892
51 HD2 PHE 7 HD2 PHE 7 -7.978 -4.336 2.844
52 HE1 PHE 7 HE1 PHE 7 -6.244 0.262 3.073
53 HE2 PHE 7 HE2 PHE 7 -7.487 -3.317 5.029
54 HZ PHE 7 HZ PHE 7 -6.596 -1.023 5.141
55 H DTR 8 HN DTR 8 -4.697 -3.336 -1.343
56 HA DTR 8 HA DTR 8 -6.005 -3.802 -3.927
57 HB2 DTR 8 HB2 DTR 8 -3.090 -4.216 -3.334
58 HB3 DTR 8 HB1 DTR 8 -4.285 -5.452 -3.724
59 HD1 DTR 8 HD1 DTR 8 -1.682 -3.456 -5.342
60 HE1 DTR 8 HE1 DTR 8 -1.976 -3.429 -7.905
61 HZ2 DTR 8 HZ2 DTR 8 -3.972 -4.093 -9.785
62 HH2 DTR 8 HH2 DTR 8 -6.263 -4.975 -9.879
63 HZ3 DTR 8 HZ3 DTR 8 -7.472 -5.566 -7.848
64 HE3 DTR 8 HE3 DTR 8 -6.443 -5.300 -5.633
65 H LYS 9 HN LYS 9 -6.234 -1.883 -5.078
66 HA LYS 9 HA LYS 9 -4.032 0.002 -5.020
67 HB2 LYS 9 HB2 LYS 9 -5.017 -0.838 -7.168
68 HB3 LYS 9 HB1 LYS 9 -6.501 0.015 -6.766
69 HG2 LYS 9 HG2 LYS 9 -5.173 1.301 -8.333
70 HG3 LYS 9 HG1 LYS 9 -5.289 2.140 -6.786
71 HD2 LYS 9 HD2 LYS 9 -3.023 2.304 -7.589
72 HD3 LYS 9 HD1 LYS 9 -3.054 1.240 -6.182
73 HE2 LYS 9 HE2 LYS 9 -2.975 -0.712 -7.620
74 HE3 LYS 9 HE1 LYS 9 -3.047 0.316 -9.054
75 HZ1 LYS 9 HZ1 LYS 9 -0.834 0.112 -7.083
76 HZ2 LYS 9 HZ2 LYS 9 -0.925 1.336 -8.254
77 HZ3 LYS 9 HZ3 LYS 9 -0.793 -0.279 -8.731
78 H THR 10 HN THR 10 -6.703 -0.455 -3.248
79 HA THR 10 HA THR 10 -7.753 2.207 -3.152
80 HB THR 10 HB THR 10 -8.222 0.348 -0.887
81 HG1 THR 10 HG1 THR 10 -9.777 -0.744 -2.506
82 HG21 THR 10 HG21 THR 10 -10.546 1.012 -1.276
83 HG22 THR 10 HG22 THR 10 -10.062 1.870 -2.740
84 HG23 THR 10 HG23 THR 10 -9.499 2.428 -1.165
85 H PHE 11 HN PHE 11 -5.171 0.488 -1.567
86 HA PHE 11 HA PHE 11 -4.575 2.972 -0.106
87 HB2 PHE 11 HB2 PHE 11 -5.228 1.137 1.438
88 HB3 PHE 11 HB1 PHE 11 -3.888 0.176 0.817
89 HD1 PHE 11 HD1 PHE 11 -4.890 2.816 3.059
90 HD2 PHE 11 HD2 PHE 11 -1.545 0.926 1.232
91 HE1 PHE 11 HE1 PHE 11 -3.407 3.829 4.738
92 HE2 PHE 11 HE2 PHE 11 -0.053 1.934 2.910
93 HZ PHE 11 HZ PHE 11 -0.984 3.386 4.668
94 H THR 12 HN THR 12 -2.795 3.805 -1.564
95 HA THR 12 HA THR 12 -0.547 1.928 -1.742
96 HB THR 12 HB THR 12 -1.357 3.949 -3.846
97 HG1 THR 12 HG1 THR 12 -1.944 1.297 -3.430
98 HG21 THR 12 HG21 THR 12 0.449 2.959 -5.181
99 HG22 THR 12 HG22 THR 12 0.895 1.935 -3.817
100 HG23 THR 12 HG23 THR 12 1.073 3.685 -3.701
101 H SER 13 HN SER 13 0.990 2.668 -0.386
102 HA SER 13 HA SER 13 1.545 5.554 -0.461
103 HB2 SER 13 HB2 SER 13 1.892 3.661 1.874
104 HB3 SER 13 HB1 SER 13 2.392 5.353 1.859
105 HG SER 13 HG SER 13 -0.002 5.605 1.176
106 H CYS 14 HN CYS 14 3.308 5.776 -1.753
107 HA CYS 14 HA CYS 14 5.675 4.199 -1.012
108 HB2 CYS 14 HB2 CYS 14 4.850 5.013 -3.809
109 HB3 CYS 14 HB1 CYS 14 6.389 4.269 -3.387
110 H LYS 15 HN LYS 15 6.983 5.583 -0.025
111 HA LYS 15 HA LYS 15 7.369 8.247 -1.200
112 HB2 LYS 15 HB2 LYS 15 7.181 7.567 1.743
113 HB3 LYS 15 HB1 LYS 15 7.672 9.130 1.108
114 HG2 LYS 15 HG2 LYS 15 4.989 7.844 0.657
115 HG3 LYS 15 HG1 LYS 15 5.337 9.079 1.864
116 HD2 LYS 15 HD2 LYS 15 5.854 9.523 -1.066
117 HD3 LYS 15 HD1 LYS 15 4.279 9.835 -0.338
118 HE2 LYS 15 HE2 LYS 15 5.436 11.905 -0.385
119 HE3 LYS 15 HE1 LYS 15 5.446 11.360 1.287
120 HZ1 LYS 15 HZ1 LYS 15 7.707 10.688 1.087
121 HZ2 LYS 15 HZ2 LYS 15 7.597 12.269 0.488
122 HZ3 LYS 15 HZ3 LYS 15 7.714 10.963 -0.587
123 H21 OCA 101 HA1 OCT 1 9.518 1.162 -0.427
124 H22 OCA 101 HA2 OCT 1 10.404 2.623 0.001
125 H31 OCA 101 HB1 OCT 1 7.460 2.077 0.265
126 H32 OCA 101 HB2 OCT 1 8.260 3.355 -0.649
127 H41 OCA 101 HC1 OCT 1 8.573 3.213 2.325
128 H42 OCA 101 HC2 OCT 1 8.715 4.606 1.250
129 H51 OCA 101 HD1 OCT 1 6.656 5.103 2.012
130 H52 OCA 101 HD2 OCT 1 6.135 3.903 0.827
131 H61 OCA 101 HE1 OCT 1 5.614 2.365 2.411
132 H62 OCA 101 HE2 OCT 1 6.919 2.875 3.487
133 H71 OCA 101 HF1 OCT 1 4.328 4.357 3.032
134 H72 OCA 101 HF2 OCT 1 5.630 4.853 4.120
135 H81 OCA 101 HG1 OCT 1 3.670 3.687 5.195
136 H82 OCA 101 HG2 OCT 1 5.259 3.007 5.550
137 H83 OCA 101 HG3 OCT 1 4.205 2.221 4.374
Start of MODEL 14
1 HA PRO 2 HA PRO 2 8.770 -0.059 1.652
2 HB2 PRO 2 HB2 PRO 2 9.120 1.760 -0.275
3 HB3 PRO 2 HB1 PRO 2 10.489 0.876 0.410
4 HG2 PRO 2 HG2 PRO 2 9.059 0.445 -2.175
5 HG3 PRO 2 HG1 PRO 2 10.793 0.345 -1.823
6 HD2 PRO 2 HD2 PRO 2 9.071 -1.824 -2.001
7 HD3 PRO 2 HD1 PRO 2 10.639 -1.833 -1.172
8 H CYS 3 HN CYS 3 6.920 -1.442 -0.789
9 HA CYS 3 HA CYS 3 4.745 0.491 -0.301
10 HB2 CYS 3 HB2 CYS 3 5.182 -1.257 -2.734
11 HB3 CYS 3 HB1 CYS 3 3.796 -0.205 -2.473
12 H LYS 4 HN LYS 4 3.432 -0.384 1.188
13 HA LYS 4 HA LYS 4 2.818 -3.255 0.970
14 HB2 LYS 4 HB2 LYS 4 3.800 -2.277 3.152
15 HB3 LYS 4 HB1 LYS 4 2.216 -1.539 3.373
16 HG2 LYS 4 HG2 LYS 4 2.176 -3.536 4.610
17 HG3 LYS 4 HG1 LYS 4 1.241 -3.856 3.147
18 HD2 LYS 4 HD2 LYS 4 3.261 -4.893 2.144
19 HD3 LYS 4 HD1 LYS 4 4.097 -4.666 3.681
20 HE2 LYS 4 HE2 LYS 4 2.272 -6.023 4.757
21 HE3 LYS 4 HE1 LYS 4 1.687 -6.389 3.133
22 HZ1 LYS 4 HZ1 LYS 4 3.062 -8.171 3.736
23 HZ2 LYS 4 HZ2 LYS 4 4.266 -7.158 4.366
24 HZ3 LYS 4 HZ3 LYS 4 4.019 -7.234 2.690
25 H ASN 5 HN ASN 5 0.971 -3.525 -0.170
26 HA ASN 5 HA ASN 5 -1.207 -1.609 0.364
27 HB2 ASN 5 HB2 ASN 5 -0.996 -3.556 -1.941
28 HB3 ASN 5 HB1 ASN 5 -2.168 -2.256 -1.756
29 HD21 ASN 5 HD21 ASN 5 -1.547 -0.140 -2.182
30 HD22 ASN 5 HD22 ASN 5 -0.070 0.230 -3.001
31 HA O6H 6 HA MSA 6 -2.686 -5.241 2.483
32 HB1 O6H 6 HB1 MSA 6 -4.336 -4.639 4.171
33 HB2 O6H 6 HB2 MSA 6 -4.459 -3.017 3.498
34 HF11 O6H 6 HF11 MSA 6 -4.000 -1.450 3.378
35 HF12 O6H 6 HF12 MSA 6 -2.565 -0.542 3.127
36 HF13 O6H 6 HF13 MSA 6 -3.546 -0.229 4.499
37 HF23 O6H 6 HF23 MSA 6 -2.807 -6.138 6.082
38 HF22 O6H 6 HF22 MSA 6 -2.839 -6.033 4.368
39 HF21 O6H 6 HF21 MSA 6 -1.368 -6.389 5.180
40 HE1 O6H 6 HE1 MSA 6 -1.123 -0.554 5.573
41 HE2 O6H 6 HE2 MSA 6 -0.350 -4.590 6.722
42 HH2 O6H 6 HH2 MSA 6 0.809 -1.053 6.898
43 HH3 O6H 6 HH3 MSA 6 0.206 -2.039 8.168
44 HH1 O6H 6 HH1 MSA 6 1.359 -2.672 7.065
45 HN O6H 6 HN MSA 6 -2.491 -2.464 1.988
46 H PHE 7 HN PHE 7 -4.679 -2.959 0.716
47 HA PHE 7 HA PHE 7 -6.737 -5.035 0.422
48 HB2 PHE 7 HB2 PHE 7 -7.138 -2.058 0.130
49 HB3 PHE 7 HB1 PHE 7 -8.381 -3.300 0.251
50 HD1 PHE 7 HD1 PHE 7 -8.183 -4.792 2.459
51 HD2 PHE 7 HD2 PHE 7 -6.666 -0.840 2.010
52 HE1 PHE 7 HE1 PHE 7 -8.205 -4.504 4.905
53 HE2 PHE 7 HE2 PHE 7 -6.694 -0.545 4.450
54 HZ PHE 7 HZ PHE 7 -7.452 -2.382 5.901
55 H DTR 8 HN DTR 8 -4.523 -3.078 -1.343
56 HA DTR 8 HA DTR 8 -5.883 -3.831 -3.841
57 HB2 DTR 8 HB2 DTR 8 -2.959 -4.117 -3.237
58 HB3 DTR 8 HB1 DTR 8 -4.127 -5.392 -3.577
59 HD1 DTR 8 HD1 DTR 8 -5.191 -5.322 -6.170
60 HE1 DTR 8 HE1 DTR 8 -4.014 -4.695 -8.374
61 HZ2 DTR 8 HZ2 DTR 8 -1.710 -3.311 -9.185
62 HH2 DTR 8 HH2 DTR 8 0.224 -2.134 -8.240
63 HZ3 DTR 8 HZ3 DTR 8 0.490 -1.879 -5.825
64 HE3 DTR 8 HE3 DTR 8 -1.165 -2.814 -4.262
65 H LYS 9 HN LYS 9 -6.219 -2.081 -5.221
66 HA LYS 9 HA LYS 9 -4.142 -0.053 -5.413
67 HB2 LYS 9 HB2 LYS 9 -6.621 -0.612 -7.051
68 HB3 LYS 9 HB1 LYS 9 -5.541 0.736 -7.357
69 HG2 LYS 9 HG2 LYS 9 -4.538 -2.072 -7.319
70 HG3 LYS 9 HG1 LYS 9 -5.260 -1.357 -8.759
71 HD2 LYS 9 HD2 LYS 9 -2.996 -0.044 -7.280
72 HD3 LYS 9 HD1 LYS 9 -2.726 -1.232 -8.550
73 HE2 LYS 9 HE2 LYS 9 -2.557 0.909 -9.561
74 HE3 LYS 9 HE1 LYS 9 -4.096 0.222 -10.070
75 HZ1 LYS 9 HZ1 LYS 9 -3.899 2.056 -7.759
76 HZ2 LYS 9 HZ2 LYS 9 -5.276 1.649 -8.672
77 HZ3 LYS 9 HZ3 LYS 9 -4.072 2.636 -9.340
78 H THR 10 HN THR 10 -6.806 -0.470 -3.558
79 HA THR 10 HA THR 10 -7.905 2.175 -3.682
80 HB THR 10 HB THR 10 -9.089 1.401 -1.547
81 HG1 THR 10 HG1 THR 10 -8.202 -0.335 -0.724
82 HG21 THR 10 HG21 THR 10 -9.410 -0.216 -4.078
83 HG22 THR 10 HG22 THR 10 -10.146 1.354 -3.748
84 HG23 THR 10 HG23 THR 10 -10.613 -0.057 -2.798
85 H PHE 11 HN PHE 11 -5.479 0.537 -1.746
86 HA PHE 11 HA PHE 11 -5.065 3.035 -0.254
87 HB2 PHE 11 HB2 PHE 11 -5.730 0.989 1.074
88 HB3 PHE 11 HB1 PHE 11 -4.173 0.295 0.631
89 HD1 PHE 11 HD1 PHE 11 -5.921 2.530 2.826
90 HD2 PHE 11 HD2 PHE 11 -2.069 1.465 1.370
91 HE1 PHE 11 HE1 PHE 11 -4.887 3.686 4.735
92 HE2 PHE 11 HE2 PHE 11 -1.026 2.614 3.280
93 HZ PHE 11 HZ PHE 11 -2.436 3.726 4.963
94 H THR 12 HN THR 12 -3.156 4.077 -1.367
95 HA THR 12 HA THR 12 -1.006 2.215 -2.082
96 HB THR 12 HB THR 12 -1.487 4.971 -3.230
97 HG1 THR 12 HG1 THR 12 -3.119 3.897 -4.130
98 HG21 THR 12 HG21 THR 12 0.064 4.231 -4.977
99 HG22 THR 12 HG22 THR 12 0.258 2.684 -4.156
100 HG23 THR 12 HG23 THR 12 0.827 4.164 -3.389
101 H SER 13 HN SER 13 0.529 2.251 -0.548
102 HA SER 13 HA SER 13 1.441 4.879 0.388
103 HB2 SER 13 HB2 SER 13 1.967 3.736 2.596
104 HB3 SER 13 HB1 SER 13 0.257 3.994 2.246
105 HG SER 13 HG SER 13 1.573 1.573 1.606
106 H CYS 14 HN CYS 14 3.450 5.169 -0.447
107 HA CYS 14 HA CYS 14 5.341 2.922 -0.260
108 HB2 CYS 14 HB2 CYS 14 4.997 4.838 -2.575
109 HB3 CYS 14 HB1 CYS 14 6.382 3.766 -2.385
110 H LYS 15 HN LYS 15 6.983 3.433 1.015
111 HA LYS 15 HA LYS 15 8.211 6.034 0.843
112 HB2 LYS 15 HB2 LYS 15 8.102 6.500 3.256
113 HB3 LYS 15 HB1 LYS 15 6.512 6.501 2.517
114 HG2 LYS 15 HG2 LYS 15 7.595 4.108 3.975
115 HG3 LYS 15 HG1 LYS 15 6.749 5.414 4.802
116 HD2 LYS 15 HD2 LYS 15 5.650 3.672 2.595
117 HD3 LYS 15 HD1 LYS 15 5.216 3.602 4.302
118 HE2 LYS 15 HE2 LYS 15 4.735 5.923 2.435
119 HE3 LYS 15 HE1 LYS 15 3.519 4.785 3.012
120 HZ1 LYS 15 HZ1 LYS 15 3.937 5.562 5.273
121 HZ2 LYS 15 HZ2 LYS 15 3.443 6.833 4.264
122 HZ3 LYS 15 HZ3 LYS 15 5.076 6.680 4.693
123 H21 OCA 101 HA1 OCT 1 7.516 -1.443 2.035
124 H22 OCA 101 HA2 OCT 1 7.465 -3.174 2.363
125 H31 OCA 101 HB1 OCT 1 10.045 -2.696 2.912
126 H32 OCA 101 HB2 OCT 1 9.362 -1.117 3.312
127 H41 OCA 101 HC1 OCT 1 7.635 -3.055 4.410
128 H42 OCA 101 HC2 OCT 1 9.280 -3.550 4.815
129 H51 OCA 101 HD1 OCT 1 8.481 -0.699 5.186
130 H52 OCA 101 HD2 OCT 1 7.970 -1.901 6.372
131 H61 OCA 101 HE1 OCT 1 10.569 -2.551 6.144
132 H62 OCA 101 HE2 OCT 1 10.651 -0.823 5.801
133 H71 OCA 101 HF1 OCT 1 9.374 -2.073 8.231
134 H72 OCA 101 HF2 OCT 1 9.489 -0.342 7.891
135 H81 OCA 101 HG1 OCT 1 11.210 -1.352 9.485
136 H82 OCA 101 HG2 OCT 1 11.807 -0.326 8.181
137 H83 OCA 101 HG3 OCT 1 11.924 -2.080 8.045
Start of MODEL 15
1 HA PRO 2 HA PRO 2 8.720 0.121 1.455
2 HB2 PRO 2 HB2 PRO 2 8.890 2.080 -0.353
3 HB3 PRO 2 HB1 PRO 2 10.334 1.232 0.212
4 HG2 PRO 2 HG2 PRO 2 8.918 1.028 -2.380
5 HG3 PRO 2 HG1 PRO 2 10.625 0.751 -2.005
6 HD2 PRO 2 HD2 PRO 2 8.562 -1.205 -2.301
7 HD3 PRO 2 HD1 PRO 2 10.255 -1.474 -1.840
8 H CYS 3 HN CYS 3 6.846 -1.295 -0.862
9 HA CYS 3 HA CYS 3 4.587 0.525 -0.358
10 HB2 CYS 3 HB2 CYS 3 5.066 -1.134 -2.850
11 HB3 CYS 3 HB1 CYS 3 3.707 -0.051 -2.569
12 H LYS 4 HN LYS 4 2.959 -0.431 0.711
13 HA LYS 4 HA LYS 4 2.668 -3.354 0.499
14 HB2 LYS 4 HB2 LYS 4 3.728 -2.542 2.683
15 HB3 LYS 4 HB1 LYS 4 2.174 -1.807 3.040
16 HG2 LYS 4 HG2 LYS 4 2.279 -3.900 4.166
17 HG3 LYS 4 HG1 LYS 4 1.135 -4.063 2.831
18 HD2 LYS 4 HD2 LYS 4 2.821 -5.168 1.481
19 HD3 LYS 4 HD1 LYS 4 4.027 -4.930 2.747
20 HE2 LYS 4 HE2 LYS 4 3.277 -7.178 2.907
21 HE3 LYS 4 HE1 LYS 4 2.566 -6.298 4.257
22 HZ1 LYS 4 HZ1 LYS 4 0.873 -7.627 3.360
23 HZ2 LYS 4 HZ2 LYS 4 1.237 -7.191 1.763
24 HZ3 LYS 4 HZ3 LYS 4 0.538 -6.063 2.812
25 H ASN 5 HN ASN 5 0.720 -3.837 -0.314
26 HA ASN 5 HA ASN 5 -1.459 -1.896 0.145
27 HB2 ASN 5 HB2 ASN 5 -1.261 -4.030 -1.992
28 HB3 ASN 5 HB1 ASN 5 -2.509 -2.798 -1.861
29 HD21 ASN 5 HD21 ASN 5 -0.771 -0.624 -1.195
30 HD22 ASN 5 HD22 ASN 5 0.144 -0.256 -2.611
31 HA O6H 6 HA MSA 6 -3.018 -5.347 2.538
32 HB1 O6H 6 HB1 MSA 6 -4.603 -4.564 4.227
33 HB2 O6H 6 HB2 MSA 6 -4.577 -2.952 3.521
34 HF11 O6H 6 HF11 MSA 6 -3.620 -6.006 5.046
35 HF12 O6H 6 HF12 MSA 6 -2.388 -6.418 6.171
36 HF13 O6H 6 HF13 MSA 6 -2.050 -6.426 4.488
37 HF23 O6H 6 HF23 MSA 6 -2.963 -0.097 4.282
38 HF22 O6H 6 HF22 MSA 6 -2.846 -1.058 2.861
39 HF21 O6H 6 HF21 MSA 6 -4.200 -1.224 3.900
40 HE1 O6H 6 HE1 MSA 6 -0.564 -4.835 6.708
41 HE2 O6H 6 HE2 MSA 6 -1.035 -0.760 5.536
42 HH2 O6H 6 HH2 MSA 6 1.332 -2.997 6.938
43 HH3 O6H 6 HH3 MSA 6 0.242 -2.404 8.126
44 HH1 O6H 6 HH1 MSA 6 0.814 -1.360 6.888
45 HN O6H 6 HN MSA 6 -2.610 -2.614 1.933
46 H PHE 7 HN PHE 7 -4.838 -2.997 0.688
47 HA PHE 7 HA PHE 7 -7.115 -4.853 0.603
48 HB2 PHE 7 HB2 PHE 7 -7.229 -1.892 0.036
49 HB3 PHE 7 HB1 PHE 7 -8.572 -2.982 0.361
50 HD1 PHE 7 HD1 PHE 7 -8.111 -4.319 2.744
51 HD2 PHE 7 HD2 PHE 7 -6.820 -0.400 1.703
52 HE1 PHE 7 HE1 PHE 7 -7.987 -3.730 5.129
53 HE2 PHE 7 HE2 PHE 7 -6.696 0.197 4.086
54 HZ PHE 7 HZ PHE 7 -7.275 -1.471 5.801
55 H DTR 8 HN DTR 8 -4.736 -3.338 -1.334
56 HA DTR 8 HA DTR 8 -6.329 -3.831 -3.747
57 HB2 DTR 8 HB2 DTR 8 -3.461 -4.653 -3.392
58 HB3 DTR 8 HB1 DTR 8 -4.867 -5.709 -3.557
59 HD1 DTR 8 HD1 DTR 8 -6.298 -5.218 -5.990
60 HE1 DTR 8 HE1 DTR 8 -5.297 -4.885 -8.339
61 HZ2 DTR 8 HZ2 DTR 8 -2.832 -4.181 -9.459
62 HH2 DTR 8 HH2 DTR 8 -0.533 -3.630 -8.802
63 HZ3 DTR 8 HZ3 DTR 8 0.120 -3.543 -6.449
64 HE3 DTR 8 HE3 DTR 8 -1.505 -4.028 -4.665
65 H LYS 9 HN LYS 9 -6.337 -2.095 -5.184
66 HA LYS 9 HA LYS 9 -3.990 -0.359 -5.292
67 HB2 LYS 9 HB2 LYS 9 -6.400 -0.703 -7.065
68 HB3 LYS 9 HB1 LYS 9 -5.318 0.658 -7.248
69 HG2 LYS 9 HG2 LYS 9 -3.458 -0.891 -7.649
70 HG3 LYS 9 HG1 LYS 9 -4.606 -2.233 -7.570
71 HD2 LYS 9 HD2 LYS 9 -5.770 -1.489 -9.483
72 HD3 LYS 9 HD1 LYS 9 -4.989 0.091 -9.436
73 HE2 LYS 9 HE2 LYS 9 -3.593 -2.517 -10.012
74 HE3 LYS 9 HE1 LYS 9 -4.126 -1.366 -11.233
75 HZ1 LYS 9 HZ1 LYS 9 -1.813 -1.030 -10.795
76 HZ2 LYS 9 HZ2 LYS 9 -2.077 -0.897 -9.131
77 HZ3 LYS 9 HZ3 LYS 9 -2.662 0.300 -10.174
78 H THR 10 HN THR 10 -6.688 -0.499 -3.507
79 HA THR 10 HA THR 10 -7.636 2.203 -3.718
80 HB THR 10 HB THR 10 -8.233 0.483 -1.346
81 HG1 THR 10 HG1 THR 10 -9.539 0.058 -3.836
82 HG21 THR 10 HG21 THR 10 -9.917 2.222 -3.153
83 HG22 THR 10 HG22 THR 10 -9.294 2.675 -1.566
84 HG23 THR 10 HG23 THR 10 -10.489 1.386 -1.710
85 H PHE 11 HN PHE 11 -5.141 0.617 -1.948
86 HA PHE 11 HA PHE 11 -4.757 3.039 -0.324
87 HB2 PHE 11 HB2 PHE 11 -5.629 1.103 1.004
88 HB3 PHE 11 HB1 PHE 11 -4.161 0.228 0.595
89 HD1 PHE 11 HD1 PHE 11 -1.946 1.141 1.384
90 HD2 PHE 11 HD2 PHE 11 -5.680 2.635 2.778
91 HE1 PHE 11 HE1 PHE 11 -0.823 2.114 3.343
92 HE2 PHE 11 HE2 PHE 11 -4.558 3.618 4.736
93 HZ PHE 11 HZ PHE 11 -2.126 3.354 5.020
94 H THR 12 HN THR 12 -2.741 3.948 -1.367
95 HA THR 12 HA THR 12 -0.615 1.952 -1.692
96 HB THR 12 HB THR 12 -1.058 4.399 -3.417
97 HG1 THR 12 HG1 THR 12 -2.219 2.020 -3.522
98 HG21 THR 12 HG21 THR 12 0.732 3.450 -4.806
99 HG22 THR 12 HG22 THR 12 0.939 2.139 -3.644
100 HG23 THR 12 HG23 THR 12 1.304 3.801 -3.180
101 H SER 13 HN SER 13 0.738 2.288 -0.052
102 HA SER 13 HA SER 13 1.656 5.044 0.398
103 HB2 SER 13 HB2 SER 13 1.518 2.767 2.390
104 HB3 SER 13 HB1 SER 13 2.207 4.359 2.711
105 HG SER 13 HG SER 13 -0.010 5.083 1.933
106 H CYS 14 HN CYS 14 3.690 5.322 -0.377
107 HA CYS 14 HA CYS 14 5.590 3.108 -0.100
108 HB2 CYS 14 HB2 CYS 14 5.358 4.947 -2.494
109 HB3 CYS 14 HB1 CYS 14 6.585 3.707 -2.268
110 H LYS 15 HN LYS 15 7.005 3.773 1.364
111 HA LYS 15 HA LYS 15 8.294 6.362 1.031
112 HB2 LYS 15 HB2 LYS 15 6.247 6.537 2.601
113 HB3 LYS 15 HB1 LYS 15 7.215 5.612 3.738
114 HG2 LYS 15 HG2 LYS 15 7.455 7.904 4.293
115 HG3 LYS 15 HG1 LYS 15 8.974 7.383 3.558
116 HD2 LYS 15 HD2 LYS 15 8.329 8.382 1.445
117 HD3 LYS 15 HD1 LYS 15 6.754 8.826 2.106
118 HE2 LYS 15 HE2 LYS 15 7.904 10.245 3.774
119 HE3 LYS 15 HE1 LYS 15 9.440 9.866 2.997
120 HZ1 LYS 15 HZ1 LYS 15 7.147 11.201 1.654
121 HZ2 LYS 15 HZ2 LYS 15 8.683 10.928 0.989
122 HZ3 LYS 15 HZ3 LYS 15 8.500 12.004 2.287
123 H21 OCA 101 HA1 OCT 1 8.901 -1.210 2.222
124 H22 OCA 101 HA2 OCT 1 9.133 -2.942 2.453
125 H31 OCA 101 HB1 OCT 1 6.575 -2.268 1.214
126 H32 OCA 101 HB2 OCT 1 6.783 -1.580 2.825
127 H41 OCA 101 HC1 OCT 1 7.645 -4.360 2.632
128 H42 OCA 101 HC2 OCT 1 5.933 -4.130 2.268
129 H51 OCA 101 HD1 OCT 1 7.180 -2.880 4.692
130 H52 OCA 101 HD2 OCT 1 5.481 -3.239 4.378
131 H61 OCA 101 HE1 OCT 1 6.101 -4.887 5.895
132 H62 OCA 101 HE2 OCT 1 6.238 -5.704 4.337
133 H71 OCA 101 HF1 OCT 1 8.518 -4.467 5.889
134 H72 OCA 101 HF2 OCT 1 8.653 -5.293 4.332
135 H81 OCA 101 HG1 OCT 1 7.278 -6.990 6.159
136 H82 OCA 101 HG2 OCT 1 8.761 -6.413 6.918
137 H83 OCA 101 HG3 OCT 1 8.832 -7.246 5.366
Start of MODEL 16
1 HA PRO 2 HA PRO 2 8.932 0.189 1.653
2 HB2 PRO 2 HB2 PRO 2 9.221 1.953 -0.341
3 HB3 PRO 2 HB1 PRO 2 10.607 1.096 0.341
4 HG2 PRO 2 HG2 PRO 2 9.274 0.737 -2.265
5 HG3 PRO 2 HG1 PRO 2 10.927 0.333 -1.782
6 HD2 PRO 2 HD2 PRO 2 8.644 -1.412 -1.959
7 HD3 PRO 2 HD1 PRO 2 10.310 -1.826 -1.508
8 H CYS 3 HN CYS 3 7.026 -1.245 -0.689
9 HA CYS 3 HA CYS 3 4.855 0.697 -0.260
10 HB2 CYS 3 HB2 CYS 3 5.250 -0.983 -2.749
11 HB3 CYS 3 HB1 CYS 3 4.047 0.276 -2.499
12 H LYS 4 HN LYS 4 3.151 -0.179 0.762
13 HA LYS 4 HA LYS 4 2.681 -3.061 0.434
14 HB2 LYS 4 HB2 LYS 4 3.676 -2.884 2.591
15 HB3 LYS 4 HB1 LYS 4 2.689 -1.488 3.007
16 HG2 LYS 4 HG2 LYS 4 0.851 -2.749 3.490
17 HG3 LYS 4 HG1 LYS 4 1.303 -4.047 2.385
18 HD2 LYS 4 HD2 LYS 4 2.643 -3.422 5.019
19 HD3 LYS 4 HD1 LYS 4 1.489 -4.728 4.742
20 HE2 LYS 4 HE2 LYS 4 4.191 -4.421 3.433
21 HE3 LYS 4 HE1 LYS 4 3.777 -5.565 4.708
22 HZ1 LYS 4 HZ1 LYS 4 3.774 -6.624 2.538
23 HZ2 LYS 4 HZ2 LYS 4 2.614 -5.528 1.970
24 HZ3 LYS 4 HZ3 LYS 4 2.210 -6.626 3.195
25 H ASN 5 HN ASN 5 0.749 -3.458 -0.358
26 HA ASN 5 HA ASN 5 -1.396 -1.496 0.152
27 HB2 ASN 5 HB2 ASN 5 -1.129 -3.484 -2.127
28 HB3 ASN 5 HB1 ASN 5 -2.510 -2.429 -1.869
29 HD21 ASN 5 HD21 ASN 5 0.858 -1.481 -1.441
30 HD22 ASN 5 HD22 ASN 5 0.893 -0.367 -2.756
31 HA O6H 6 HA MSA 6 -2.717 -5.045 2.497
32 HB1 O6H 6 HB1 MSA 6 -4.411 -4.417 4.189
33 HB2 O6H 6 HB2 MSA 6 -4.449 -2.792 3.517
34 HF11 O6H 6 HF11 MSA 6 -2.674 -0.101 3.662
35 HF12 O6H 6 HF12 MSA 6 -3.892 -0.341 4.848
36 HF13 O6H 6 HF13 MSA 6 -3.914 -1.260 3.397
37 HF23 O6H 6 HF23 MSA 6 -1.273 -6.280 5.108
38 HF22 O6H 6 HF22 MSA 6 -2.864 -6.084 5.722
39 HF21 O6H 6 HF21 MSA 6 -2.563 -5.897 4.041
40 HE1 O6H 6 HE1 MSA 6 -1.174 -0.477 5.791
41 HE2 O6H 6 HE2 MSA 6 -0.242 -4.573 6.541
42 HH2 O6H 6 HH2 MSA 6 0.522 -2.551 8.106
43 HH3 O6H 6 HH3 MSA 6 0.524 -1.001 7.365
44 HH1 O6H 6 HH1 MSA 6 1.503 -2.260 6.726
45 HN O6H 6 HN MSA 6 -2.634 -2.288 1.853
46 H PHE 7 HN PHE 7 -4.891 -2.937 0.723
47 HA PHE 7 HA PHE 7 -6.870 -5.113 0.626
48 HB2 PHE 7 HB2 PHE 7 -7.513 -2.249 -0.006
49 HB3 PHE 7 HB1 PHE 7 -8.590 -3.528 0.545
50 HD1 PHE 7 HD1 PHE 7 -7.814 -4.540 2.933
51 HD2 PHE 7 HD2 PHE 7 -7.040 -0.606 1.502
52 HE1 PHE 7 HE1 PHE 7 -7.516 -3.759 5.248
53 HE2 PHE 7 HE2 PHE 7 -6.751 0.183 3.813
54 HZ PHE 7 HZ PHE 7 -6.970 -1.397 5.687
55 H DTR 8 HN DTR 8 -4.765 -3.206 -1.256
56 HA DTR 8 HA DTR 8 -6.152 -4.004 -3.721
57 HB2 DTR 8 HB2 DTR 8 -3.224 -4.304 -3.133
58 HB3 DTR 8 HB1 DTR 8 -4.403 -5.572 -3.450
59 HD1 DTR 8 HD1 DTR 8 -1.731 -3.835 -5.134
60 HE1 DTR 8 HE1 DTR 8 -1.952 -3.953 -7.696
61 HZ2 DTR 8 HZ2 DTR 8 -3.941 -4.611 -9.593
62 HH2 DTR 8 HH2 DTR 8 -6.283 -5.346 -9.700
63 HZ3 DTR 8 HZ3 DTR 8 -7.584 -5.718 -7.667
64 HE3 DTR 8 HE3 DTR 8 -6.597 -5.369 -5.443
65 H LYS 9 HN LYS 9 -6.542 -2.205 -5.021
66 HA LYS 9 HA LYS 9 -4.371 -0.300 -5.347
67 HB2 LYS 9 HB2 LYS 9 -5.579 -1.428 -7.278
68 HB3 LYS 9 HB1 LYS 9 -6.971 -0.429 -6.885
69 HG2 LYS 9 HG2 LYS 9 -5.771 0.588 -8.691
70 HG3 LYS 9 HG1 LYS 9 -5.567 1.586 -7.250
71 HD2 LYS 9 HD2 LYS 9 -3.446 1.402 -8.367
72 HD3 LYS 9 HD1 LYS 9 -3.376 0.480 -6.864
73 HE2 LYS 9 HE2 LYS 9 -3.809 -1.583 -8.129
74 HE3 LYS 9 HE1 LYS 9 -3.840 -0.649 -9.623
75 HZ1 LYS 9 HZ1 LYS 9 -1.698 -1.629 -9.392
76 HZ2 LYS 9 HZ2 LYS 9 -1.524 -1.043 -7.808
77 HZ3 LYS 9 HZ3 LYS 9 -1.527 0.036 -9.117
78 H THR 10 HN THR 10 -6.926 -0.555 -3.347
79 HA THR 10 HA THR 10 -7.962 2.120 -3.478
80 HB THR 10 HB THR 10 -8.264 0.198 -1.166
81 HG1 THR 10 HG1 THR 10 -9.124 -0.054 -3.768
82 HG21 THR 10 HG21 THR 10 -10.431 1.314 -0.903
83 HG22 THR 10 HG22 THR 10 -10.069 2.344 -2.287
84 HG23 THR 10 HG23 THR 10 -9.104 2.475 -0.817
85 H PHE 11 HN PHE 11 -5.321 0.556 -1.847
86 HA PHE 11 HA PHE 11 -4.779 3.039 -0.374
87 HB2 PHE 11 HB2 PHE 11 -5.513 1.261 1.154
88 HB3 PHE 11 HB1 PHE 11 -4.227 0.220 0.557
89 HD1 PHE 11 HD1 PHE 11 -1.898 0.657 1.143
90 HD2 PHE 11 HD2 PHE 11 -5.053 3.069 2.674
91 HE1 PHE 11 HE1 PHE 11 -0.376 1.554 2.855
92 HE2 PHE 11 HE2 PHE 11 -3.538 3.970 4.390
93 HZ PHE 11 HZ PHE 11 -1.193 3.211 4.482
94 H THR 12 HN THR 12 -2.853 3.894 -1.618
95 HA THR 12 HA THR 12 -0.755 1.878 -2.018
96 HB THR 12 HB THR 12 -1.359 4.235 -3.822
97 HG1 THR 12 HG1 THR 12 -2.002 1.480 -3.920
98 HG21 THR 12 HG21 THR 12 1.028 3.641 -3.755
99 HG22 THR 12 HG22 THR 12 0.308 3.236 -5.312
100 HG23 THR 12 HG23 THR 12 0.617 1.969 -4.130
101 H SER 13 HN SER 13 0.755 2.289 -0.536
102 HA SER 13 HA SER 13 1.668 5.066 -0.255
103 HB2 SER 13 HB2 SER 13 1.320 3.037 1.962
104 HB3 SER 13 HB1 SER 13 2.098 4.610 2.151
105 HG SER 13 HG SER 13 -0.368 4.751 0.965
106 H CYS 14 HN CYS 14 3.801 5.287 -0.720
107 HA CYS 14 HA CYS 14 5.541 2.947 -0.301
108 HB2 CYS 14 HB2 CYS 14 5.679 5.058 -2.461
109 HB3 CYS 14 HB1 CYS 14 6.958 3.888 -2.150
110 H LYS 15 HN LYS 15 6.868 3.250 1.328
111 HA LYS 15 HA LYS 15 7.732 5.992 1.961
112 HB2 LYS 15 HB2 LYS 15 7.253 3.677 3.846
113 HB3 LYS 15 HB1 LYS 15 7.893 5.246 4.319
114 HG2 LYS 15 HG2 LYS 15 5.828 6.324 3.700
115 HG3 LYS 15 HG1 LYS 15 5.183 4.803 3.077
116 HD2 LYS 15 HD2 LYS 15 5.330 3.843 5.346
117 HD3 LYS 15 HD1 LYS 15 5.922 5.394 5.945
118 HE2 LYS 15 HE2 LYS 15 3.270 5.045 4.557
119 HE3 LYS 15 HE1 LYS 15 3.472 4.964 6.306
120 HZ1 LYS 15 HZ1 LYS 15 4.264 7.312 4.667
121 HZ2 LYS 15 HZ2 LYS 15 4.205 7.208 6.358
122 HZ3 LYS 15 HZ3 LYS 15 2.772 7.170 5.458
123 H21 OCA 101 HA1 OCT 1 9.100 -1.047 2.529
124 H22 OCA 101 HA2 OCT 1 9.230 -2.756 2.939
125 H31 OCA 101 HB1 OCT 1 6.729 -1.422 1.915
126 H32 OCA 101 HB2 OCT 1 6.885 -3.093 2.465
127 H41 OCA 101 HC1 OCT 1 6.984 -2.503 4.674
128 H42 OCA 101 HC2 OCT 1 7.698 -0.926 4.330
129 H51 OCA 101 HD1 OCT 1 4.906 -1.464 3.443
130 H52 OCA 101 HD2 OCT 1 5.208 -1.139 5.151
131 H61 OCA 101 HE1 OCT 1 6.633 0.856 4.053
132 H62 OCA 101 HE2 OCT 1 5.394 0.656 2.811
133 H71 OCA 101 HF1 OCT 1 4.850 1.085 5.750
134 H72 OCA 101 HF2 OCT 1 4.765 2.337 4.505
135 H81 OCA 101 HG1 OCT 1 3.186 -0.113 4.023
136 H82 OCA 101 HG2 OCT 1 2.801 1.573 3.681
137 H83 OCA 101 HG3 OCT 1 2.633 0.945 5.320
Start of MODEL 17
1 HA PRO 2 HA PRO 2 8.504 -0.068 1.395
2 HB2 PRO 2 HB2 PRO 2 8.757 2.110 -0.117
3 HB3 PRO 2 HB1 PRO 2 10.169 1.139 0.319
4 HG2 PRO 2 HG2 PRO 2 8.680 1.267 -2.256
5 HG3 PRO 2 HG1 PRO 2 10.417 1.069 -1.972
6 HD2 PRO 2 HD2 PRO 2 8.584 -0.980 -2.541
7 HD3 PRO 2 HD1 PRO 2 10.230 -1.194 -1.915
8 H CYS 3 HN CYS 3 6.595 -1.190 -1.021
9 HA CYS 3 HA CYS 3 4.392 0.616 -0.286
10 HB2 CYS 3 HB2 CYS 3 4.614 -0.762 -2.963
11 HB3 CYS 3 HB1 CYS 3 3.513 0.528 -2.495
12 H LYS 4 HN LYS 4 3.143 -0.546 1.056
13 HA LYS 4 HA LYS 4 2.635 -3.376 0.407
14 HB2 LYS 4 HB2 LYS 4 3.607 -3.075 2.616
15 HB3 LYS 4 HB1 LYS 4 2.399 -1.866 3.020
16 HG2 LYS 4 HG2 LYS 4 1.948 -4.013 4.095
17 HG3 LYS 4 HG1 LYS 4 0.654 -3.536 2.997
18 HD2 LYS 4 HD2 LYS 4 1.118 -5.897 2.747
19 HD3 LYS 4 HD1 LYS 4 1.590 -5.040 1.282
20 HE2 LYS 4 HE2 LYS 4 3.922 -5.063 2.030
21 HE3 LYS 4 HE1 LYS 4 3.442 -5.932 3.487
22 HZ1 LYS 4 HZ1 LYS 4 4.312 -7.434 1.802
23 HZ2 LYS 4 HZ2 LYS 4 3.128 -6.916 0.698
24 HZ3 LYS 4 HZ3 LYS 4 2.672 -7.757 2.099
25 H ASN 5 HN ASN 5 0.652 -3.896 -0.328
26 HA ASN 5 HA ASN 5 -1.505 -1.931 0.085
27 HB2 ASN 5 HB2 ASN 5 -1.387 -4.167 -1.951
28 HB3 ASN 5 HB1 ASN 5 -2.562 -2.860 -1.882
29 HD21 ASN 5 HD21 ASN 5 -0.610 -0.796 -1.319
30 HD22 ASN 5 HD22 ASN 5 0.278 -0.546 -2.787
31 HA O6H 6 HA MSA 6 -3.046 -5.308 2.599
32 HB1 O6H 6 HB1 MSA 6 -4.651 -4.472 4.273
33 HB2 O6H 6 HB2 MSA 6 -4.552 -2.868 3.558
34 HF11 O6H 6 HF11 MSA 6 -3.481 -6.065 4.835
35 HF12 O6H 6 HF12 MSA 6 -1.912 -6.348 4.196
36 HF13 O6H 6 HF13 MSA 6 -2.200 -6.527 5.879
37 HF23 O6H 6 HF23 MSA 6 -3.839 -0.457 4.957
38 HF22 O6H 6 HF22 MSA 6 -2.662 -0.308 3.716
39 HF21 O6H 6 HF21 MSA 6 -3.986 -1.381 3.518
40 HE1 O6H 6 HE1 MSA 6 -0.430 -4.934 6.519
41 HE2 O6H 6 HE2 MSA 6 -1.132 -0.780 5.836
42 HH2 O6H 6 HH2 MSA 6 0.385 -1.523 7.632
43 HH3 O6H 6 HH3 MSA 6 1.432 -2.408 6.597
44 HH1 O6H 6 HH1 MSA 6 0.668 -3.191 7.922
45 HN O6H 6 HN MSA 6 -2.637 -2.588 1.915
46 H PHE 7 HN PHE 7 -4.901 -2.987 0.757
47 HA PHE 7 HA PHE 7 -7.120 -4.912 0.585
48 HB2 PHE 7 HB2 PHE 7 -7.358 -1.982 -0.062
49 HB3 PHE 7 HB1 PHE 7 -8.631 -3.122 0.361
50 HD1 PHE 7 HD1 PHE 7 -8.210 -4.251 2.790
51 HD2 PHE 7 HD2 PHE 7 -6.814 -0.438 1.513
52 HE1 PHE 7 HE1 PHE 7 -8.047 -3.531 5.137
53 HE2 PHE 7 HE2 PHE 7 -6.651 0.290 3.856
54 HZ PHE 7 HZ PHE 7 -7.255 -1.257 5.669
55 H DTR 8 HN DTR 8 -4.718 -3.287 -1.194
56 HA DTR 8 HA DTR 8 -6.059 -3.890 -3.737
57 HB2 DTR 8 HB2 DTR 8 -3.251 -4.605 -2.961
58 HB3 DTR 8 HB1 DTR 8 -4.568 -5.685 -3.400
59 HD1 DTR 8 HD1 DTR 8 -1.520 -4.868 -4.820
60 HE1 DTR 8 HE1 DTR 8 -1.538 -4.733 -7.388
61 HZ2 DTR 8 HZ2 DTR 8 -3.433 -4.436 -9.449
62 HH2 DTR 8 HH2 DTR 8 -5.855 -4.235 -9.782
63 HZ3 DTR 8 HZ3 DTR 8 -7.391 -4.226 -7.885
64 HE3 DTR 8 HE3 DTR 8 -6.566 -4.424 -5.575
65 H LYS 9 HN LYS 9 -6.012 -2.142 -5.162
66 HA LYS 9 HA LYS 9 -3.782 -0.294 -5.020
67 HB2 LYS 9 HB2 LYS 9 -5.951 -0.742 -7.048
68 HB3 LYS 9 HB1 LYS 9 -4.954 0.704 -7.091
69 HG2 LYS 9 HG2 LYS 9 -4.164 -2.138 -7.532
70 HG3 LYS 9 HG1 LYS 9 -3.856 -0.722 -8.539
71 HD2 LYS 9 HD2 LYS 9 -2.417 0.130 -6.608
72 HD3 LYS 9 HD1 LYS 9 -2.521 -1.508 -5.961
73 HE2 LYS 9 HE2 LYS 9 -0.538 -1.545 -7.172
74 HE3 LYS 9 HE1 LYS 9 -1.707 -2.237 -8.292
75 HZ1 LYS 9 HZ1 LYS 9 -1.881 -0.154 -9.425
76 HZ2 LYS 9 HZ2 LYS 9 -0.245 -0.583 -9.325
77 HZ3 LYS 9 HZ3 LYS 9 -0.871 0.610 -8.294
78 H THR 10 HN THR 10 -6.605 -0.557 -3.480
79 HA THR 10 HA THR 10 -7.560 2.137 -3.626
80 HB THR 10 HB THR 10 -8.216 0.437 -1.280
81 HG1 THR 10 HG1 THR 10 -9.730 -0.457 -3.274
82 HG21 THR 10 HG21 THR 10 -9.888 1.953 -3.290
83 HG22 THR 10 HG22 THR 10 -9.410 2.527 -1.693
84 HG23 THR 10 HG23 THR 10 -10.500 1.150 -1.844
85 H PHE 11 HN PHE 11 -5.137 0.468 -1.800
86 HA PHE 11 HA PHE 11 -4.683 2.917 -0.247
87 HB2 PHE 11 HB2 PHE 11 -5.347 1.052 1.208
88 HB3 PHE 11 HB1 PHE 11 -4.031 0.076 0.564
89 HD1 PHE 11 HD1 PHE 11 -1.747 0.469 1.228
90 HD2 PHE 11 HD2 PHE 11 -4.908 2.894 2.729
91 HE1 PHE 11 HE1 PHE 11 -0.245 1.347 2.970
92 HE2 PHE 11 HE2 PHE 11 -3.413 3.776 4.469
93 HZ PHE 11 HZ PHE 11 -1.074 3.001 4.590
94 H THR 12 HN THR 12 -2.822 3.892 -1.503
95 HA THR 12 HA THR 12 -0.575 2.027 -1.811
96 HB THR 12 HB THR 12 -1.290 4.321 -3.650
97 HG1 THR 12 HG1 THR 12 -2.238 1.872 -3.591
98 HG21 THR 12 HG21 THR 12 0.546 3.506 -5.046
99 HG22 THR 12 HG22 THR 12 0.924 2.275 -3.839
100 HG23 THR 12 HG23 THR 12 1.127 3.984 -3.452
101 H SER 13 HN SER 13 0.818 2.546 -0.266
102 HA SER 13 HA SER 13 1.632 5.358 -0.050
103 HB2 SER 13 HB2 SER 13 1.397 3.381 2.236
104 HB3 SER 13 HB1 SER 13 1.989 5.040 2.365
105 HG SER 13 HG SER 13 -0.361 5.092 1.137
106 H CYS 14 HN CYS 14 3.775 5.599 -0.497
107 HA CYS 14 HA CYS 14 5.482 3.217 -0.222
108 HB2 CYS 14 HB2 CYS 14 5.488 5.243 -2.463
109 HB3 CYS 14 HB1 CYS 14 6.693 3.976 -2.258
110 H LYS 15 HN LYS 15 6.834 3.582 1.368
111 HA LYS 15 HA LYS 15 8.638 5.796 1.284
112 HB2 LYS 15 HB2 LYS 15 8.113 6.598 3.618
113 HB3 LYS 15 HB1 LYS 15 6.928 7.026 2.400
114 HG2 LYS 15 HG2 LYS 15 6.512 4.587 4.070
115 HG3 LYS 15 HG1 LYS 15 6.161 6.181 4.732
116 HD2 LYS 15 HD2 LYS 15 5.050 5.462 2.062
117 HD3 LYS 15 HD1 LYS 15 4.307 4.769 3.503
118 HE2 LYS 15 HE2 LYS 15 3.192 6.837 2.784
119 HE3 LYS 15 HE1 LYS 15 3.891 6.986 4.391
120 HZ1 LYS 15 HZ1 LYS 15 5.670 8.275 3.539
121 HZ2 LYS 15 HZ2 LYS 15 4.239 8.932 2.912
122 HZ3 LYS 15 HZ3 LYS 15 5.228 7.970 1.929
123 H21 OCA 101 HA1 OCT 1 7.426 -1.575 1.580
124 H22 OCA 101 HA2 OCT 1 7.524 -3.336 1.581
125 H31 OCA 101 HB1 OCT 1 9.892 -3.155 2.291
126 H32 OCA 101 HB2 OCT 1 9.692 -1.405 2.397
127 H41 OCA 101 HC1 OCT 1 7.676 -2.977 3.839
128 H42 OCA 101 HC2 OCT 1 9.321 -3.124 4.461
129 H51 OCA 101 HD1 OCT 1 9.461 -0.868 4.980
130 H52 OCA 101 HD2 OCT 1 8.176 -0.428 3.853
131 H61 OCA 101 HE1 OCT 1 6.498 -1.126 5.292
132 H62 OCA 101 HE2 OCT 1 7.585 -2.169 6.213
133 H71 OCA 101 HF1 OCT 1 7.612 0.852 6.208
134 H72 OCA 101 HF2 OCT 1 8.703 -0.189 7.129
135 H81 OCA 101 HG1 OCT 1 7.219 -0.000 8.781
136 H82 OCA 101 HG2 OCT 1 6.227 -1.119 7.847
137 H83 OCA 101 HG3 OCT 1 5.967 0.620 7.704
Start of MODEL 18
1 HA PRO 2 HA PRO 2 8.946 -0.612 1.686
2 HB2 PRO 2 HB2 PRO 2 9.278 1.343 -0.110
3 HB3 PRO 2 HB1 PRO 2 10.637 0.354 0.434
4 HG2 PRO 2 HG2 PRO 2 9.191 0.312 -2.148
5 HG3 PRO 2 HG1 PRO 2 10.864 -0.134 -1.785
6 HD2 PRO 2 HD2 PRO 2 8.618 -1.876 -2.086
7 HD3 PRO 2 HD1 PRO 2 10.279 -2.313 -1.641
8 H CYS 3 HN CYS 3 6.915 -1.750 -0.705
9 HA CYS 3 HA CYS 3 4.832 0.181 0.042
10 HB2 CYS 3 HB2 CYS 3 5.225 -1.042 -2.697
11 HB3 CYS 3 HB1 CYS 3 3.908 0.028 -2.231
12 H LYS 4 HN LYS 4 3.227 -0.837 1.081
13 HA LYS 4 HA LYS 4 2.647 -3.633 0.362
14 HB2 LYS 4 HB2 LYS 4 3.598 -3.510 2.616
15 HB3 LYS 4 HB1 LYS 4 2.406 -2.300 3.069
16 HG2 LYS 4 HG2 LYS 4 1.783 -4.447 3.970
17 HG3 LYS 4 HG1 LYS 4 0.622 -3.956 2.737
18 HD2 LYS 4 HD2 LYS 4 1.823 -5.393 1.106
19 HD3 LYS 4 HD1 LYS 4 2.863 -5.950 2.419
20 HE2 LYS 4 HE2 LYS 4 0.866 -6.774 3.614
21 HE3 LYS 4 HE1 LYS 4 -0.129 -6.279 2.249
22 HZ1 LYS 4 HZ1 LYS 4 0.333 -8.612 2.109
23 HZ2 LYS 4 HZ2 LYS 4 2.006 -8.343 2.219
24 HZ3 LYS 4 HZ3 LYS 4 1.151 -7.821 0.847
25 H ASN 5 HN ASN 5 0.665 -3.948 -0.436
26 HA ASN 5 HA ASN 5 -1.375 -1.891 0.089
27 HB2 ASN 5 HB2 ASN 5 -1.385 -3.974 -2.105
28 HB3 ASN 5 HB1 ASN 5 -2.454 -2.587 -1.953
29 HD21 ASN 5 HD21 ASN 5 -1.692 -0.537 -2.503
30 HD22 ASN 5 HD22 ASN 5 -0.243 -0.325 -3.430
31 HA O6H 6 HA MSA 6 -2.985 -5.329 2.429
32 HB1 O6H 6 HB1 MSA 6 -4.573 -4.552 4.140
33 HB2 O6H 6 HB2 MSA 6 -4.495 -2.928 3.463
34 HF11 O6H 6 HF11 MSA 6 -2.467 -6.538 5.873
35 HF12 O6H 6 HF12 MSA 6 -1.795 -6.532 4.292
36 HF13 O6H 6 HF13 MSA 6 -3.438 -6.093 4.528
37 HF23 O6H 6 HF23 MSA 6 -3.237 -1.258 2.973
38 HF22 O6H 6 HF22 MSA 6 -2.612 -0.153 4.131
39 HF21 O6H 6 HF21 MSA 6 -4.089 -0.974 4.437
40 HE1 O6H 6 HE1 MSA 6 -0.396 -5.051 6.404
41 HE2 O6H 6 HE2 MSA 6 -0.952 -0.897 5.616
42 HH2 O6H 6 HH2 MSA 6 1.156 -3.486 7.304
43 HH3 O6H 6 HH3 MSA 6 1.371 -2.020 6.435
44 HH1 O6H 6 HH1 MSA 6 0.373 -2.050 7.832
45 HN O6H 6 HN MSA 6 -2.621 -2.593 1.819
46 H PHE 7 HN PHE 7 -4.917 -2.985 0.673
47 HA PHE 7 HA PHE 7 -7.048 -5.000 0.441
48 HB2 PHE 7 HB2 PHE 7 -7.436 -2.081 -0.160
49 HB3 PHE 7 HB1 PHE 7 -8.639 -3.285 0.286
50 HD1 PHE 7 HD1 PHE 7 -8.249 -4.345 2.693
51 HD2 PHE 7 HD2 PHE 7 -6.804 -0.554 1.411
52 HE1 PHE 7 HE1 PHE 7 -8.073 -3.620 5.038
53 HE2 PHE 7 HE2 PHE 7 -6.629 0.180 3.750
54 HZ PHE 7 HZ PHE 7 -7.256 -1.356 5.567
55 H DTR 8 HN DTR 8 -4.707 -3.223 -1.307
56 HA DTR 8 HA DTR 8 -6.047 -3.874 -3.843
57 HB2 DTR 8 HB2 DTR 8 -3.106 -4.177 -3.310
58 HB3 DTR 8 HB1 DTR 8 -4.279 -5.488 -3.402
59 HD1 DTR 8 HD1 DTR 8 -5.263 -6.090 -5.826
60 HE1 DTR 8 HE1 DTR 8 -4.385 -5.627 -8.204
61 HZ2 DTR 8 HZ2 DTR 8 -2.493 -3.933 -9.440
62 HH2 DTR 8 HH2 DTR 8 -0.850 -2.199 -8.874
63 HZ3 DTR 8 HZ3 DTR 8 -0.521 -1.477 -6.562
64 HE3 DTR 8 HE3 DTR 8 -1.819 -2.468 -4.724
65 H LYS 9 HN LYS 9 -6.299 -2.049 -5.137
66 HA LYS 9 HA LYS 9 -4.097 -0.149 -5.253
67 HB2 LYS 9 HB2 LYS 9 -5.316 0.722 -7.255
68 HB3 LYS 9 HB1 LYS 9 -4.857 -0.969 -7.379
69 HG2 LYS 9 HG2 LYS 9 -7.145 -1.617 -6.764
70 HG3 LYS 9 HG1 LYS 9 -7.592 0.088 -6.703
71 HD2 LYS 9 HD2 LYS 9 -8.266 -0.889 -8.821
72 HD3 LYS 9 HD1 LYS 9 -7.001 0.315 -9.075
73 HE2 LYS 9 HE2 LYS 9 -5.338 -1.425 -9.291
74 HE3 LYS 9 HE1 LYS 9 -6.536 -2.660 -8.903
75 HZ1 LYS 9 HZ1 LYS 9 -6.651 -0.878 -11.280
76 HZ2 LYS 9 HZ2 LYS 9 -7.707 -2.155 -10.923
77 HZ3 LYS 9 HZ3 LYS 9 -6.087 -2.477 -11.297
78 H THR 10 HN THR 10 -6.806 -0.478 -3.472
79 HA THR 10 HA THR 10 -7.772 2.224 -3.506
80 HB THR 10 HB THR 10 -8.240 0.153 -1.354
81 HG1 THR 10 HG1 THR 10 -9.547 0.521 -3.872
82 HG21 THR 10 HG21 THR 10 -9.929 2.455 -2.355
83 HG22 THR 10 HG22 THR 10 -9.031 2.417 -0.838
84 HG23 THR 10 HG23 THR 10 -10.384 1.316 -1.089
85 H PHE 11 HN PHE 11 -5.229 0.537 -1.878
86 HA PHE 11 HA PHE 11 -4.800 2.885 -0.167
87 HB2 PHE 11 HB2 PHE 11 -5.455 0.821 1.076
88 HB3 PHE 11 HB1 PHE 11 -3.981 0.059 0.489
89 HD1 PHE 11 HD1 PHE 11 -5.410 2.434 2.831
90 HD2 PHE 11 HD2 PHE 11 -1.781 0.849 1.262
91 HE1 PHE 11 HE1 PHE 11 -4.177 3.383 4.736
92 HE2 PHE 11 HE2 PHE 11 -0.543 1.793 3.168
93 HZ PHE 11 HZ PHE 11 -1.742 3.061 4.908
94 H THR 12 HN THR 12 -2.948 3.981 -1.325
95 HA THR 12 HA THR 12 -0.692 2.172 -1.849
96 HB THR 12 HB THR 12 -1.323 4.726 -3.344
97 HG1 THR 12 HG1 THR 12 -2.768 2.772 -3.622
98 HG21 THR 12 HG21 THR 12 0.653 2.507 -3.891
99 HG22 THR 12 HG22 THR 12 1.054 4.126 -3.311
100 HG23 THR 12 HG23 THR 12 0.369 3.909 -4.923
101 H SER 13 HN SER 13 0.742 2.501 -0.262
102 HA SER 13 HA SER 13 1.492 5.275 0.323
103 HB2 SER 13 HB2 SER 13 1.250 3.018 2.323
104 HB3 SER 13 HB1 SER 13 1.938 4.604 2.677
105 HG SER 13 HG SER 13 -0.398 5.023 1.533
106 H CYS 14 HN CYS 14 3.493 5.537 -0.525
107 HA CYS 14 HA CYS 14 5.499 3.463 0.031
108 HB2 CYS 14 HB2 CYS 14 5.153 5.045 -2.529
109 HB3 CYS 14 HB1 CYS 14 6.538 4.019 -2.170
110 H LYS 15 HN LYS 15 7.289 4.226 0.977
111 HA LYS 15 HA LYS 15 7.338 6.967 1.781
112 HB2 LYS 15 HB2 LYS 15 9.390 6.329 3.018
113 HB3 LYS 15 HB1 LYS 15 8.023 5.280 3.364
114 HG2 LYS 15 HG2 LYS 15 8.965 3.633 1.751
115 HG3 LYS 15 HG1 LYS 15 10.384 4.670 1.602
116 HD2 LYS 15 HD2 LYS 15 10.596 4.487 4.127
117 HD3 LYS 15 HD1 LYS 15 9.407 3.186 4.028
118 HE2 LYS 15 HE2 LYS 15 11.510 2.118 3.990
119 HE3 LYS 15 HE1 LYS 15 10.948 2.110 2.317
120 HZ1 LYS 15 HZ1 LYS 15 13.008 3.856 3.542
121 HZ2 LYS 15 HZ2 LYS 15 12.308 4.205 2.038
122 HZ3 LYS 15 HZ3 LYS 15 13.190 2.772 2.247
123 H21 OCA 101 HA1 OCT 1 8.972 -1.953 2.427
124 H22 OCA 101 HA2 OCT 1 9.048 -3.701 2.652
125 H31 OCA 101 HB1 OCT 1 6.751 -1.940 2.598
126 H32 OCA 101 HB2 OCT 1 6.582 -3.267 1.447
127 H41 OCA 101 HC1 OCT 1 5.744 -4.284 3.307
128 H42 OCA 101 HC2 OCT 1 7.452 -4.680 3.516
129 H51 OCA 101 HD1 OCT 1 7.476 -3.609 5.461
130 H52 OCA 101 HD2 OCT 1 6.977 -2.118 4.658
131 H61 OCA 101 HE1 OCT 1 4.813 -2.347 5.288
132 H62 OCA 101 HE2 OCT 1 4.845 -4.104 5.123
133 H71 OCA 101 HF1 OCT 1 6.114 -4.251 7.237
134 H72 OCA 101 HF2 OCT 1 4.529 -3.503 7.452
135 H81 OCA 101 HG1 OCT 1 6.488 -2.417 8.644
136 H82 OCA 101 HG2 OCT 1 5.463 -1.355 7.678
137 H83 OCA 101 HG3 OCT 1 7.026 -1.884 7.051
Start of MODEL 19
1 HA PRO 2 HA PRO 2 8.692 -0.041 1.863
2 HB2 PRO 2 HB2 PRO 2 9.038 1.062 -0.785
3 HB3 PRO 2 HB1 PRO 2 10.153 1.114 0.580
4 HG2 PRO 2 HG2 PRO 2 10.624 -0.303 -1.709
5 HG3 PRO 2 HG1 PRO 2 11.304 -0.730 -0.129
6 HD2 PRO 2 HD2 PRO 2 8.932 -1.888 -1.550
7 HD3 PRO 2 HD1 PRO 2 10.212 -2.715 -0.633
8 H CYS 3 HN CYS 3 6.876 -1.575 -0.569
9 HA CYS 3 HA CYS 3 4.724 0.415 -0.269
10 HB2 CYS 3 HB2 CYS 3 5.302 -1.492 -2.546
11 HB3 CYS 3 HB1 CYS 3 3.813 -0.564 -2.402
12 H LYS 4 HN LYS 4 3.028 -0.266 0.897
13 HA LYS 4 HA LYS 4 2.539 -3.167 1.058
14 HB2 LYS 4 HB2 LYS 4 3.531 -1.991 3.148
15 HB3 LYS 4 HB1 LYS 4 1.939 -1.279 3.322
16 HG2 LYS 4 HG2 LYS 4 2.121 -3.218 4.731
17 HG3 LYS 4 HG1 LYS 4 0.968 -3.542 3.435
18 HD2 LYS 4 HD2 LYS 4 2.607 -4.823 2.225
19 HD3 LYS 4 HD1 LYS 4 3.865 -4.385 3.382
20 HE2 LYS 4 HE2 LYS 4 3.029 -6.664 3.749
21 HE3 LYS 4 HE1 LYS 4 2.718 -5.617 5.132
22 HZ1 LYS 4 HZ1 LYS 4 0.822 -7.055 4.512
23 HZ2 LYS 4 HZ2 LYS 4 0.714 -6.235 3.030
24 HZ3 LYS 4 HZ3 LYS 4 0.451 -5.406 4.480
25 H ASN 5 HN ASN 5 0.726 -3.502 -0.092
26 HA ASN 5 HA ASN 5 -1.499 -1.595 0.291
27 HB2 ASN 5 HB2 ASN 5 -1.069 -3.529 -2.003
28 HB3 ASN 5 HB1 ASN 5 -2.360 -2.342 -1.869
29 HD21 ASN 5 HD21 ASN 5 1.009 -2.857 -2.504
30 HD22 ASN 5 HD22 ASN 5 1.327 -1.292 -3.167
31 HA O6H 6 HA MSA 6 -3.013 -5.262 2.317
32 HB1 O6H 6 HB1 MSA 6 -4.866 -4.709 3.861
33 HB2 O6H 6 HB2 MSA 6 -4.814 -3.044 3.293
34 HF11 O6H 6 HF11 MSA 6 -3.204 -6.604 5.540
35 HF12 O6H 6 HF12 MSA 6 -3.289 -6.184 3.877
36 HF13 O6H 6 HF13 MSA 6 -1.782 -6.620 4.576
37 HF23 O6H 6 HF23 MSA 6 -3.207 -0.238 4.271
38 HF22 O6H 6 HF22 MSA 6 -3.903 -1.360 3.172
39 HF21 O6H 6 HF21 MSA 6 -4.664 -1.047 4.678
40 HE1 O6H 6 HE1 MSA 6 -0.894 -5.108 6.516
41 HE2 O6H 6 HE2 MSA 6 -1.765 -0.959 6.049
42 HH2 O6H 6 HH2 MSA 6 0.826 -2.867 7.050
43 HH3 O6H 6 HH3 MSA 6 -0.281 -3.194 8.322
44 HH1 O6H 6 HH1 MSA 6 -0.171 -1.610 7.661
45 HN O6H 6 HN MSA 6 -2.863 -2.474 1.845
46 H PHE 7 HN PHE 7 -5.018 -3.039 0.469
47 HA PHE 7 HA PHE 7 -6.913 -5.239 -0.019
48 HB2 PHE 7 HB2 PHE 7 -7.561 -2.372 -0.617
49 HB3 PHE 7 HB1 PHE 7 -8.647 -3.697 -0.219
50 HD1 PHE 7 HD1 PHE 7 -7.027 -0.817 0.975
51 HD2 PHE 7 HD2 PHE 7 -8.445 -4.637 2.210
52 HE1 PHE 7 HE1 PHE 7 -7.075 -0.040 3.307
53 HE2 PHE 7 HE2 PHE 7 -8.494 -3.864 4.544
54 HZ PHE 7 HZ PHE 7 -7.811 -1.569 5.098
55 H DTR 8 HN DTR 8 -4.601 -3.204 -1.491
56 HA DTR 8 HA DTR 8 -5.735 -3.737 -4.149
57 HB2 DTR 8 HB2 DTR 8 -2.826 -3.998 -3.443
58 HB3 DTR 8 HB1 DTR 8 -3.947 -5.321 -3.757
59 HD1 DTR 8 HD1 DTR 8 -1.587 -3.034 -5.496
60 HE1 DTR 8 HE1 DTR 8 -1.792 -3.309 -8.052
61 HZ2 DTR 8 HZ2 DTR 8 -3.541 -4.540 -9.887
62 HH2 DTR 8 HH2 DTR 8 -5.606 -5.866 -9.933
63 HZ3 DTR 8 HZ3 DTR 8 -6.753 -6.484 -7.868
64 HE3 DTR 8 HE3 DTR 8 -5.883 -5.800 -5.672
65 H LYS 9 HN LYS 9 -5.944 -1.840 -5.347
66 HA LYS 9 HA LYS 9 -3.853 0.158 -5.120
67 HB2 LYS 9 HB2 LYS 9 -4.903 1.134 -7.136
68 HB3 LYS 9 HB1 LYS 9 -4.456 -0.552 -7.347
69 HG2 LYS 9 HG2 LYS 9 -6.818 -1.180 -6.907
70 HG3 LYS 9 HG1 LYS 9 -7.220 0.539 -6.861
71 HD2 LYS 9 HD2 LYS 9 -7.711 -0.362 -9.056
72 HD3 LYS 9 HD1 LYS 9 -6.362 0.769 -9.165
73 HE2 LYS 9 HE2 LYS 9 -4.811 -1.180 -9.057
74 HE3 LYS 9 HE1 LYS 9 -6.213 -2.243 -9.139
75 HZ1 LYS 9 HZ1 LYS 9 -5.190 -1.925 -11.307
76 HZ2 LYS 9 HZ2 LYS 9 -5.433 -0.252 -11.204
77 HZ3 LYS 9 HZ3 LYS 9 -6.766 -1.297 -11.290
78 H THR 10 HN THR 10 -6.644 -0.391 -3.540
79 HA THR 10 HA THR 10 -7.762 2.253 -3.556
80 HB THR 10 HB THR 10 -8.299 0.066 -1.543
81 HG1 THR 10 HG1 THR 10 -9.582 -0.894 -2.999
82 HG21 THR 10 HG21 THR 10 -9.241 2.265 -1.000
83 HG22 THR 10 HG22 THR 10 -10.510 1.107 -1.400
84 HG23 THR 10 HG23 THR 10 -10.021 2.323 -2.582
85 H PHE 11 HN PHE 11 -5.438 0.510 -1.596
86 HA PHE 11 HA PHE 11 -5.011 2.974 -0.062
87 HB2 PHE 11 HB2 PHE 11 -6.069 1.195 1.323
88 HB3 PHE 11 HB1 PHE 11 -4.665 0.178 1.019
89 HD1 PHE 11 HD1 PHE 11 -2.394 0.994 1.819
90 HD2 PHE 11 HD2 PHE 11 -6.064 2.765 3.047
91 HE1 PHE 11 HE1 PHE 11 -1.263 1.979 3.770
92 HE2 PHE 11 HE2 PHE 11 -4.938 3.756 4.996
93 HZ PHE 11 HZ PHE 11 -2.535 3.362 5.359
94 H THR 12 HN THR 12 -2.862 3.710 -0.958
95 HA THR 12 HA THR 12 -0.859 1.575 -1.137
96 HB THR 12 HB THR 12 -1.192 3.872 -3.084
97 HG1 THR 12 HG1 THR 12 -1.815 1.096 -3.232
98 HG21 THR 12 HG21 THR 12 1.151 3.233 -2.756
99 HG22 THR 12 HG22 THR 12 0.583 2.765 -4.358
100 HG23 THR 12 HG23 THR 12 0.743 1.550 -3.091
101 H SER 13 HN SER 13 0.845 1.983 0.100
102 HA SER 13 HA SER 13 1.598 4.784 0.568
103 HB2 SER 13 HB2 SER 13 1.722 2.510 2.561
104 HB3 SER 13 HB1 SER 13 2.342 4.138 2.834
105 HG SER 13 HG SER 13 -0.108 3.267 3.245
106 H CYS 14 HN CYS 14 3.427 5.074 -0.608
107 HA CYS 14 HA CYS 14 5.597 3.117 -0.251
108 HB2 CYS 14 HB2 CYS 14 4.907 4.611 -2.795
109 HB3 CYS 14 HB1 CYS 14 6.303 3.563 -2.574
110 H LYS 15 HN LYS 15 7.338 4.041 0.647
111 HA LYS 15 HA LYS 15 8.055 6.752 -0.120
112 HB2 LYS 15 HB2 LYS 15 6.641 6.902 1.960
113 HB3 LYS 15 HB1 LYS 15 7.879 5.973 2.792
114 HG2 LYS 15 HG2 LYS 15 8.083 8.382 3.203
115 HG3 LYS 15 HG1 LYS 15 9.508 7.715 2.405
116 HD2 LYS 15 HD2 LYS 15 8.914 9.836 1.392
117 HD3 LYS 15 HD1 LYS 15 8.644 8.525 0.241
118 HE2 LYS 15 HE2 LYS 15 6.229 8.538 0.992
119 HE3 LYS 15 HE1 LYS 15 6.594 10.043 1.838
120 HZ1 LYS 15 HZ1 LYS 15 6.884 9.572 -1.081
121 HZ2 LYS 15 HZ2 LYS 15 7.263 11.019 -0.280
122 HZ3 LYS 15 HZ3 LYS 15 5.660 10.477 -0.336
123 H21 OCA 101 HA1 OCT 1 7.168 -1.286 2.322
124 H22 OCA 101 HA2 OCT 1 6.963 -2.939 2.896
125 H31 OCA 101 HB1 OCT 1 8.788 -2.827 4.294
126 H32 OCA 101 HB2 OCT 1 9.572 -1.566 3.340
127 H41 OCA 101 HC1 OCT 1 8.740 -0.727 5.500
128 H42 OCA 101 HC2 OCT 1 7.972 0.071 4.127
129 H51 OCA 101 HD1 OCT 1 6.375 -2.162 4.713
130 H52 OCA 101 HD2 OCT 1 6.774 -1.433 6.268
131 H61 OCA 101 HE1 OCT 1 5.165 -0.356 4.016
132 H62 OCA 101 HE2 OCT 1 4.906 -0.223 5.756
133 H71 OCA 101 HF1 OCT 1 6.710 1.424 5.906
134 H72 OCA 101 HF2 OCT 1 6.987 1.285 4.166
135 H81 OCA 101 HG1 OCT 1 5.415 3.158 5.294
136 H82 OCA 101 HG2 OCT 1 4.224 1.898 4.966
137 H83 OCA 101 HG3 OCT 1 5.202 2.553 3.651
Start of MODEL 20
1 HA PRO 2 HA PRO 2 8.849 0.293 1.820
2 HB2 PRO 2 HB2 PRO 2 9.093 1.520 -0.756
3 HB3 PRO 2 HB1 PRO 2 10.277 1.489 0.552
4 HG2 PRO 2 HG2 PRO 2 10.584 0.208 -1.873
5 HG3 PRO 2 HG1 PRO 2 11.436 -0.232 -0.383
6 HD2 PRO 2 HD2 PRO 2 9.024 -1.488 -1.631
7 HD3 PRO 2 HD1 PRO 2 10.400 -2.254 -0.808
8 H CYS 3 HN CYS 3 7.030 -1.267 -0.610
9 HA CYS 3 HA CYS 3 4.873 0.723 -0.323
10 HB2 CYS 3 HB2 CYS 3 5.330 -1.185 -2.633
11 HB3 CYS 3 HB1 CYS 3 4.055 0.023 -2.517
12 H LYS 4 HN LYS 4 3.104 0.011 0.717
13 HA LYS 4 HA LYS 4 2.610 -2.888 0.763
14 HB2 LYS 4 HB2 LYS 4 3.579 -2.217 2.917
15 HB3 LYS 4 HB1 LYS 4 2.328 -0.993 3.105
16 HG2 LYS 4 HG2 LYS 4 1.977 -3.081 4.429
17 HG3 LYS 4 HG1 LYS 4 0.638 -2.631 3.376
18 HD2 LYS 4 HD2 LYS 4 1.081 -5.040 3.300
19 HD3 LYS 4 HD1 LYS 4 1.346 -4.279 1.731
20 HE2 LYS 4 HE2 LYS 4 3.765 -4.250 2.171
21 HE3 LYS 4 HE1 LYS 4 3.484 -5.037 3.725
22 HZ1 LYS 4 HZ1 LYS 4 2.627 -6.959 2.605
23 HZ2 LYS 4 HZ2 LYS 4 4.150 -6.592 1.951
24 HZ3 LYS 4 HZ3 LYS 4 2.741 -6.199 1.096
25 H ASN 5 HN ASN 5 0.750 -3.336 -0.140
26 HA ASN 5 HA ASN 5 -1.486 -1.445 0.226
27 HB2 ASN 5 HB2 ASN 5 -1.260 -3.496 -1.985
28 HB3 ASN 5 HB1 ASN 5 -2.376 -2.139 -1.883
29 HD21 ASN 5 HD21 ASN 5 -1.644 -0.069 -2.370
30 HD22 ASN 5 HD22 ASN 5 -0.157 0.199 -3.215
31 HA O6H 6 HA MSA 6 -2.749 -5.076 2.474
32 HB1 O6H 6 HB1 MSA 6 -4.548 -4.534 4.089
33 HB2 O6H 6 HB2 MSA 6 -4.610 -2.900 3.438
34 HF11 O6H 6 HF11 MSA 6 -4.105 -1.317 3.375
35 HF12 O6H 6 HF12 MSA 6 -3.018 -0.085 3.875
36 HF13 O6H 6 HF13 MSA 6 -4.318 -0.548 4.895
37 HF23 O6H 6 HF23 MSA 6 -1.884 -6.017 3.965
38 HF22 O6H 6 HF22 MSA 6 -1.730 -6.351 5.642
39 HF21 O6H 6 HF21 MSA 6 -3.278 -6.038 4.969
40 HE1 O6H 6 HE1 MSA 6 -1.575 -0.518 5.967
41 HE2 O6H 6 HE2 MSA 6 -0.452 -4.587 6.576
42 HH2 O6H 6 HH2 MSA 6 0.993 -1.591 6.835
43 HH3 O6H 6 HH3 MSA 6 0.580 -2.883 7.889
44 HH1 O6H 6 HH1 MSA 6 -0.195 -1.359 8.054
45 HN O6H 6 HN MSA 6 -2.744 -2.308 1.878
46 H PHE 7 HN PHE 7 -4.934 -3.017 0.656
47 HA PHE 7 HA PHE 7 -6.763 -5.298 0.341
48 HB2 PHE 7 HB2 PHE 7 -7.553 -2.477 -0.292
49 HB3 PHE 7 HB1 PHE 7 -8.565 -3.828 0.206
50 HD1 PHE 7 HD1 PHE 7 -7.125 -0.830 1.222
51 HD2 PHE 7 HD2 PHE 7 -8.020 -4.739 2.643
52 HE1 PHE 7 HE1 PHE 7 -7.028 -0.005 3.534
53 HE2 PHE 7 HE2 PHE 7 -7.922 -3.923 4.962
54 HZ PHE 7 HZ PHE 7 -7.415 -1.551 5.409
55 H DTR 8 HN DTR 8 -4.619 -3.220 -1.317
56 HA DTR 8 HA DTR 8 -5.822 -3.978 -3.889
57 HB2 DTR 8 HB2 DTR 8 -2.901 -4.002 -3.207
58 HB3 DTR 8 HB1 DTR 8 -3.929 -5.375 -3.614
59 HD1 DTR 8 HD1 DTR 8 -1.671 -2.866 -5.175
60 HE1 DTR 8 HE1 DTR 8 -1.798 -3.007 -7.747
61 HZ2 DTR 8 HZ2 DTR 8 -3.434 -4.238 -9.687
62 HH2 DTR 8 HH2 DTR 8 -5.405 -5.691 -9.855
63 HZ3 DTR 8 HZ3 DTR 8 -6.553 -6.492 -7.855
64 HE3 DTR 8 HE3 DTR 8 -5.776 -5.876 -5.606
65 H LYS 9 HN LYS 9 -6.401 -2.135 -5.042
66 HA LYS 9 HA LYS 9 -4.347 -0.111 -5.363
67 HB2 LYS 9 HB2 LYS 9 -5.652 0.593 -7.308
68 HB3 LYS 9 HB1 LYS 9 -5.345 -1.139 -7.353
69 HG2 LYS 9 HG2 LYS 9 -7.615 -1.523 -6.447
70 HG3 LYS 9 HG1 LYS 9 -7.907 0.210 -6.544
71 HD2 LYS 9 HD2 LYS 9 -8.872 -0.766 -8.480
72 HD3 LYS 9 HD1 LYS 9 -7.399 0.056 -8.998
73 HE2 LYS 9 HE2 LYS 9 -6.204 -2.021 -9.093
74 HE3 LYS 9 HE1 LYS 9 -7.561 -2.886 -8.372
75 HZ1 LYS 9 HZ1 LYS 9 -8.883 -2.290 -10.345
76 HZ2 LYS 9 HZ2 LYS 9 -7.543 -3.250 -10.726
77 HZ3 LYS 9 HZ3 LYS 9 -7.510 -1.583 -11.043
78 H THR 10 HN THR 10 -6.937 -0.505 -3.373
79 HA THR 10 HA THR 10 -8.031 2.146 -3.465
80 HB THR 10 HB THR 10 -8.316 0.204 -1.179
81 HG1 THR 10 HG1 THR 10 -9.622 0.217 -3.721
82 HG21 THR 10 HG21 THR 10 -10.188 2.257 -2.372
83 HG22 THR 10 HG22 THR 10 -9.280 2.441 -0.870
84 HG23 THR 10 HG23 THR 10 -10.544 1.217 -0.995
85 H PHE 11 HN PHE 11 -5.433 0.576 -1.757
86 HA PHE 11 HA PHE 11 -4.905 3.076 -0.319
87 HB2 PHE 11 HB2 PHE 11 -5.748 1.360 1.233
88 HB3 PHE 11 HB1 PHE 11 -4.462 0.270 0.725
89 HD1 PHE 11 HD1 PHE 11 -5.327 3.177 2.729
90 HD2 PHE 11 HD2 PHE 11 -2.146 0.689 1.389
91 HE1 PHE 11 HE1 PHE 11 -3.872 4.094 4.487
92 HE2 PHE 11 HE2 PHE 11 -0.687 1.600 3.145
93 HZ PHE 11 HZ PHE 11 -1.548 3.305 4.696
94 H THR 12 HN THR 12 -2.860 3.861 -1.409
95 HA THR 12 HA THR 12 -0.839 1.760 -1.678
96 HB THR 12 HB THR 12 -1.685 2.195 -3.912
97 HG1 THR 12 HG1 THR 12 0.592 3.476 -4.432
98 HG21 THR 12 HG21 THR 12 -2.553 4.455 -3.614
99 HG22 THR 12 HG22 THR 12 -1.441 4.393 -4.981
100 HG23 THR 12 HG23 THR 12 -0.912 5.078 -3.444
101 H SER 13 HN SER 13 0.753 2.196 -0.341
102 HA SER 13 HA SER 13 1.659 4.975 -0.116
103 HB2 SER 13 HB2 SER 13 1.437 2.989 2.155
104 HB3 SER 13 HB1 SER 13 2.126 4.610 2.275
105 HG SER 13 HG SER 13 -0.322 4.682 1.136
106 H CYS 14 HN CYS 14 3.664 5.061 -0.998
107 HA CYS 14 HA CYS 14 5.504 2.837 -0.436
108 HB2 CYS 14 HB2 CYS 14 5.488 4.874 -2.670
109 HB3 CYS 14 HB1 CYS 14 6.834 3.782 -2.362
110 H LYS 15 HN LYS 15 7.067 3.213 0.962
111 HA LYS 15 HA LYS 15 7.346 5.622 2.353
112 HB2 LYS 15 HB2 LYS 15 8.053 3.425 3.246
113 HB3 LYS 15 HB1 LYS 15 9.384 3.402 2.094
114 HG2 LYS 15 HG2 LYS 15 10.184 5.539 3.125
115 HG3 LYS 15 HG1 LYS 15 8.966 5.307 4.378
116 HD2 LYS 15 HD2 LYS 15 9.996 3.186 4.996
117 HD3 LYS 15 HD1 LYS 15 11.201 3.391 3.721
118 HE2 LYS 15 HE2 LYS 15 10.790 5.184 6.110
119 HE3 LYS 15 HE1 LYS 15 12.123 4.054 5.866
120 HZ1 LYS 15 HZ1 LYS 15 12.971 5.352 4.114
121 HZ2 LYS 15 HZ2 LYS 15 12.585 6.461 5.341
122 HZ3 LYS 15 HZ3 LYS 15 11.563 6.291 3.999
123 H21 OCA 101 HA1 OCT 1 7.418 -1.036 2.310
124 H22 OCA 101 HA2 OCT 1 7.368 -2.699 2.890
125 H31 OCA 101 HB1 OCT 1 9.591 -0.711 3.347
126 H32 OCA 101 HB2 OCT 1 9.607 -2.395 3.878
127 H41 OCA 101 HC1 OCT 1 7.188 -1.404 4.815
128 H42 OCA 101 HC2 OCT 1 8.646 -1.702 5.765
129 H51 OCA 101 HD1 OCT 1 8.642 0.845 4.311
130 H52 OCA 101 HD2 OCT 1 7.393 0.706 5.550
131 H61 OCA 101 HE1 OCT 1 9.548 -0.285 6.870
132 H62 OCA 101 HE2 OCT 1 10.312 0.916 5.827
133 H71 OCA 101 HF1 OCT 1 9.734 1.942 7.936
134 H72 OCA 101 HF2 OCT 1 8.700 2.606 6.666
135 H81 OCA 101 HG1 OCT 1 7.338 2.181 8.582
136 H82 OCA 101 HG2 OCT 1 7.965 0.539 8.726
137 H83 OCA 101 HG3 OCT 1 6.942 0.975 7.358