Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
627935 | 5uy2 RC | 30248 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 SER 1 H1 SER 1 3.852 7.118 10.502
2 H2 SER 1 H2 SER 1 3.299 7.261 11.811
3 H3 SER 1 H3 SER 1 4.767 6.412 11.339
4 HA SER 1 HA SER 1 3.709 5.154 9.740
5 HB2 SER 1 HB2 SER 1 3.763 3.771 11.526
6 HB3 SER 1 HB3 SER 1 2.515 4.660 12.384
7 HG SER 1 HG SER 1 2.172 3.089 10.031
8 H ASP 2 H ASP 2 3.168 7.383 9.002
9 HA ASP 2 HA ASP 2 0.572 7.145 7.592
10 HB2 ASP 2 HB2 ASP 2 0.324 8.563 9.932
11 HB3 ASP 2 HB3 ASP 2 1.129 9.830 9.052
12 HD2 ASP 2 HD2 ASP 2 -2.767 9.061 8.637
13 H THR 3 H THR 3 3.185 7.012 6.572
14 HA THR 3 HA THR 3 4.510 9.196 5.482
15 HB THR 3 HB THR 3 5.512 7.114 5.506
16 HG1 THR 3 HG1 THR 3 6.276 7.001 3.406
17 HG21 THR 3 HG21 THR 3 3.574 5.993 3.394
18 HG22 THR 3 HG22 THR 3 5.012 5.196 4.095
19 HG23 THR 3 HG23 THR 3 3.601 5.532 5.115
20 H ARG 4 H ARG 4 2.542 7.481 3.074
21 HA ARG 4 HA ARG 4 2.297 9.924 1.513
22 HB2 ARG 4 HB2 ARG 4 0.524 7.427 1.132
23 HB3 ARG 4 HB3 ARG 4 0.753 8.681 -0.044
24 HG2 ARG 4 HG2 ARG 4 2.744 6.523 0.817
25 HG3 ARG 4 HG3 ARG 4 1.901 6.674 -0.688
26 HD2 ARG 4 HD2 ARG 4 3.283 8.966 -1.075
27 HD3 ARG 4 HD3 ARG 4 4.270 8.458 0.289
28 HE ARG 4 HE ARG 4 3.982 6.307 -1.684
29 HH11 ARG 4 HH11 ARG 4 7.145 8.764 -2.162
30 HH12 ARG 4 HH12 ARG 4 5.765 9.317 -1.087
31 HH21 ARG 4 HH21 ARG 4 5.652 5.753 -2.913
32 HH22 ARG 4 HH22 ARG 4 7.083 6.882 -3.127
33 H TYR 5 H TYR 5 -0.243 7.993 2.919
34 HA TYR 5 HA TYR 5 -1.681 10.199 4.123
35 HB2 TYR 5 HB2 TYR 5 -2.341 10.571 1.713
36 HB3 TYR 5 HB3 TYR 5 -3.128 9.024 1.771
37 HD1 TYR 5 HD1 TYR 5 -3.096 12.432 3.380
38 HD2 TYR 5 HD2 TYR 5 -5.418 8.879 2.660
39 HE1 TYR 5 HE1 TYR 5 -5.097 13.551 4.264
40 HE2 TYR 5 HE2 TYR 5 -7.409 10.009 3.549
41 HH TYR 5 HH TYR 5 -7.262 13.374 4.723
42 H ASN 6 H ASN 6 -0.600 8.092 5.437
43 HA ASN 6 HA ASN 6 -1.259 6.631 7.113
44 HB2 ASN 6 HB2 ASN 6 -3.612 7.567 7.150
45 HB3 ASN 6 HB3 ASN 6 -4.081 6.318 6.024
46 HD21 ASN 6 HD21 ASN 6 -3.431 5.235 9.943
47 HD22 ASN 6 HD22 ASN 6 -2.901 6.875 9.314
48 H LYS 7 H LYS 7 0.507 5.411 5.551
49 HA LYS 7 HA LYS 7 1.095 3.152 4.470
50 HB2 LYS 7 HB2 LYS 7 -1.681 2.266 5.122
51 HB3 LYS 7 HB3 LYS 7 -0.201 1.374 5.063
52 HG2 LYS 7 HG2 LYS 7 -1.099 3.265 7.305
53 HG3 LYS 7 HG3 LYS 7 -1.146 1.531 7.354
54 HD2 LYS 7 HD2 LYS 7 1.532 2.994 6.959
55 HD3 LYS 7 HD3 LYS 7 0.808 2.945 8.543
56 HE2 LYS 7 HE2 LYS 7 1.239 0.346 6.950
57 HE3 LYS 7 HE3 LYS 7 2.563 1.104 7.840
58 HZ1 LYS 7 HZ1 LYS 7 1.439 -0.555 9.154
59 HZ2 LYS 7 HZ2 LYS 7 -0.020 0.250 9.034
60 HZ3 LYS 7 HZ3 LYS 7 1.210 0.944 9.859
61 H ASP 8 H ASP 8 -0.671 5.283 2.676
62 HA ASP 8 HA ASP 8 -2.164 4.858 0.583
63 HB2 ASP 8 HB2 ASP 8 0.102 5.611 0.331
64 HB3 ASP 8 HB3 ASP 8 0.639 3.946 0.317
65 HD2 ASP 8 HD2 ASP 8 1.458 5.245 -1.523
66 H PHE 9 H PHE 9 -2.718 3.056 2.508
67 HA PHE 9 HA PHE 9 -3.765 1.340 3.124
68 HB2 PHE 9 HB2 PHE 9 -5.114 1.929 1.200
69 HB3 PHE 9 HB3 PHE 9 -4.235 0.781 0.225
70 HD1 PHE 9 HD1 PHE 9 -4.938 -1.531 0.143
71 HD2 PHE 9 HD2 PHE 9 -6.585 1.072 3.102
72 HE1 PHE 9 HE1 PHE 9 -6.672 -3.302 0.756
73 HE2 PHE 9 HE2 PHE 9 -8.310 -0.717 3.696
74 HZ PHE 9 HZ PHE 9 -8.292 -2.836 2.507
75 H ILE 10 H ILE 10 -0.697 0.455 1.726
76 HA ILE 10 HA ILE 10 -0.905 -2.072 3.235
77 HB ILE 10 HB ILE 10 0.457 -1.856 0.636
78 HG12 ILE 10 HG12 ILE 10 -2.195 -3.060 0.813
79 HG13 ILE 10 HG13 ILE 10 -2.104 -1.409 0.455
80 HG21 ILE 10 HG21 ILE 10 1.106 -3.835 2.111
81 HG22 ILE 10 HG22 ILE 10 -0.596 -4.337 2.148
82 HG23 ILE 10 HG23 ILE 10 0.312 -4.362 0.616
83 HD11 ILE 10 HD11 ILE 10 -2.201 -2.357 -1.675
84 HD12 ILE 10 HD12 ILE 10 -0.743 -1.399 -1.358
85 HD13 ILE 10 HD13 ILE 10 -0.595 -3.182 -1.388
86 H ASN 11 H ASN 11 0.604 -0.287 4.775
87 HA ASN 11 HA ASN 11 2.749 0.668 5.426
88 HB2 ASN 11 HB2 ASN 11 2.790 -1.804 5.737
89 HB3 ASN 11 HB3 ASN 11 3.714 -1.887 4.265
90 HD21 ASN 11 HD21 ASN 11 5.574 -0.647 7.724
91 HD22 ASN 11 HD22 ASN 11 3.748 -0.793 7.598
92 H ASN 12 H ASN 12 1.889 1.488 2.395
93 HA ASN 12 HA ASN 12 2.764 3.249 1.225
94 HB2 ASN 12 HB2 ASN 12 4.750 3.481 2.684
95 HB3 ASN 12 HB3 ASN 12 5.501 2.304 1.695
96 HD21 ASN 12 HD21 ASN 12 5.361 6.139 0.541
97 HD22 ASN 12 HD22 ASN 12 4.787 5.220 2.053
98 H LYS 13 H LYS 13 1.359 0.991 0.300
99 HA LYS 13 HA LYS 13 1.115 -0.395 -1.469
100 HB2 LYS 13 HB2 LYS 13 3.159 1.333 -2.925
101 HB3 LYS 13 HB3 LYS 13 2.220 0.075 -3.705
102 HG2 LYS 13 HG2 LYS 13 1.090 2.563 -2.351
103 HG3 LYS 13 HG3 LYS 13 1.296 2.365 -4.075
104 HD2 LYS 13 HD2 LYS 13 -0.633 0.773 -2.278
105 HD3 LYS 13 HD3 LYS 13 -1.083 2.088 -3.324
106 HE2 LYS 13 HE2 LYS 13 0.022 -0.631 -4.312
107 HE3 LYS 13 HE3 LYS 13 -1.677 -0.188 -4.235
108 HZ1 LYS 13 HZ1 LYS 13 -0.798 0.132 -6.426
109 HZ2 LYS 13 HZ2 LYS 13 -1.237 1.617 -5.797
110 HZ3 LYS 13 HZ3 LYS 13 0.346 1.221 -5.881
111 H HIS 14 H HIS 14 1.866 -1.854 -0.050
112 HA HIS 14 HA HIS 14 2.834 -3.946 0.459
113 HB2 HIS 14 HB2 HIS 14 2.106 -4.451 -1.924
114 HB3 HIS 14 HB3 HIS 14 3.760 -4.152 -2.445
115 HD2 HIS 14 HD2 HIS 14 4.883 -6.524 -2.778
116 HE1 HIS 14 HE1 HIS 14 3.492 -8.482 0.620
117 HE2 HIS 14 HE2 HIS 14 5.022 -8.803 -1.423
118 H LEU 15 H LEU 15 4.107 -2.114 1.608
119 HA LEU 15 HA LEU 15 6.107 -1.346 2.532
120 HB2 LEU 15 HB2 LEU 15 7.347 -4.042 1.729
121 HB3 LEU 15 HB3 LEU 15 7.905 -2.919 2.938
122 HG LEU 15 HG LEU 15 5.635 -3.408 4.250
123 HD11 LEU 15 HD11 LEU 15 5.792 -5.910 2.322
124 HD12 LEU 15 HD12 LEU 15 4.830 -5.877 3.804
125 HD13 LEU 15 HD13 LEU 15 4.416 -4.812 2.465
126 HD21 LEU 15 HD21 LEU 15 7.887 -5.592 3.915
127 HD22 LEU 15 HD22 LEU 15 7.986 -4.186 4.982
128 HD23 LEU 15 HD23 LEU 15 6.809 -5.466 5.310
129 H ASN 16 H ASN 16 5.636 -0.341 -0.045
130 HA ASN 16 HA ASN 16 6.652 0.761 -1.817
131 HB2 ASN 16 HB2 ASN 16 7.493 1.904 0.053
132 HB3 ASN 16 HB3 ASN 16 8.925 0.972 0.083
133 HD21 ASN 16 HD21 ASN 16 8.765 4.189 -2.239
134 HD22 ASN 16 HD22 ASN 16 7.517 3.410 -1.093
135 H GLU 17 H GLU 17 6.308 -1.332 -3.036
136 HA GLU 17 HA GLU 17 6.794 -3.254 -4.029
137 HB2 GLU 17 HB2 GLU 17 8.798 -1.383 -5.175
138 HB3 GLU 17 HB3 GLU 17 8.188 -2.871 -5.888
139 HG2 GLU 17 HG2 GLU 17 5.835 -2.034 -5.811
140 HG3 GLU 17 HG3 GLU 17 6.377 -0.545 -5.124
141 HE2 GLU 17 HE2 GLU 17 7.599 0.834 -8.075
142 H HIS 18 H HIS 18 7.449 -4.292 -1.952
143 HA HIS 18 HA HIS 18 8.788 -5.616 -0.585
144 HB2 HIS 18 HB2 HIS 18 8.189 -6.927 -2.668
145 HB3 HIS 18 HB3 HIS 18 9.794 -6.609 -3.289
146 HD2 HIS 18 HD2 HIS 18 9.484 -9.414 -3.222
147 HE1 HIS 18 HE1 HIS 18 10.595 -9.812 0.773
148 HE2 HIS 18 HE2 HIS 18 10.279 -11.187 -1.381
149 H ALA 19 H ALA 19 9.864 -3.534 0.046
150 HA ALA 19 HA ALA 19 11.714 -2.353 0.810
151 HB1 ALA 19 HB1 ALA 19 13.158 -5.063 0.718
152 HB2 ALA 19 HB2 ALA 19 13.662 -3.628 1.641
153 HB3 ALA 19 HB3 ALA 19 12.137 -4.444 2.040
154 H HIS 20 H HIS 20 11.879 -0.979 -0.998
155 HA HIS 20 HA HIS 20 13.706 -1.508 -3.201
156 HB2 HIS 20 HB2 HIS 20 11.633 -0.007 -3.257
157 HB3 HIS 20 HB3 HIS 20 12.560 1.219 -2.412
158 HD2 HIS 20 HD2 HIS 20 11.688 2.373 -4.833
159 HE1 HIS 20 HE1 HIS 20 14.869 0.903 -7.086
160 HE2 HIS 20 HE2 HIS 20 12.994 2.665 -7.151
161 HXT HIS 20 HXT HIS 20 16.814 -0.335 -1.850
Start of MODEL 2
1 H1 SER 1 H1 SER 1 -9.319 12.035 9.906
2 H2 SER 1 H2 SER 1 -8.465 11.111 9.229
3 H3 SER 1 H3 SER 1 -10.030 10.797 9.969
4 HA SER 1 HA SER 1 -7.552 11.825 11.276
5 HB2 SER 1 HB2 SER 1 -9.570 13.334 11.148
6 HB3 SER 1 HB3 SER 1 -10.359 12.176 12.235
7 HG SER 1 HG SER 1 -8.645 12.516 13.704
8 H ASP 2 H ASP 2 -7.915 9.038 10.863
9 HA ASP 2 HA ASP 2 -7.186 7.982 13.421
10 HB2 ASP 2 HB2 ASP 2 -9.880 8.009 13.648
11 HB3 ASP 2 HB3 ASP 2 -9.879 6.745 12.458
12 HD2 ASP 2 HD2 ASP 2 -9.154 7.646 15.570
13 H THR 3 H THR 3 -5.475 7.728 11.752
14 HA THR 3 HA THR 3 -5.452 6.281 9.616
15 HB THR 3 HB THR 3 -3.170 5.997 11.507
16 HG1 THR 3 HG1 THR 3 -2.591 8.129 11.045
17 HG21 THR 3 HG21 THR 3 -3.443 6.972 8.599
18 HG22 THR 3 HG22 THR 3 -1.892 6.712 9.458
19 HG23 THR 3 HG23 THR 3 -2.958 5.317 9.066
20 H ARG 4 H ARG 4 -6.045 4.537 12.562
21 HA ARG 4 HA ARG 4 -5.040 1.941 11.791
22 HB2 ARG 4 HB2 ARG 4 -7.504 2.548 13.609
23 HB3 ARG 4 HB3 ARG 4 -6.779 0.982 13.409
24 HG2 ARG 4 HG2 ARG 4 -5.824 1.575 15.388
25 HG3 ARG 4 HG3 ARG 4 -4.535 2.002 14.303
26 HD2 ARG 4 HD2 ARG 4 -5.331 4.517 14.408
27 HD3 ARG 4 HD3 ARG 4 -6.649 4.034 15.456
28 HE ARG 4 HE ARG 4 -4.160 3.087 16.596
29 HH11 ARG 4 HH11 ARG 4 -5.106 6.906 17.501
30 HH12 ARG 4 HH12 ARG 4 -5.928 6.119 16.062
31 HH21 ARG 4 HH21 ARG 4 -3.253 4.105 18.262
32 HH22 ARG 4 HH22 ARG 4 -3.694 5.840 18.662
33 H TYR 5 H TYR 5 -8.366 3.239 11.589
34 HA TYR 5 HA TYR 5 -9.420 1.264 9.795
35 HB2 TYR 5 HB2 TYR 5 -10.523 4.038 10.122
36 HB3 TYR 5 HB3 TYR 5 -11.324 2.664 9.478
37 HD1 TYR 5 HD1 TYR 5 -11.538 0.497 11.085
38 HD2 TYR 5 HD2 TYR 5 -10.986 4.542 12.445
39 HE1 TYR 5 HE1 TYR 5 -12.478 -0.102 13.274
40 HE2 TYR 5 HE2 TYR 5 -11.922 3.929 14.629
41 HH TYR 5 HH TYR 5 -12.788 2.311 15.881
42 H ASN 6 H ASN 6 -7.642 4.239 9.073
43 HA ASN 6 HA ASN 6 -8.357 4.361 6.234
44 HB2 ASN 6 HB2 ASN 6 -5.976 5.743 7.567
45 HB3 ASN 6 HB3 ASN 6 -6.551 6.054 5.957
46 HD21 ASN 6 HD21 ASN 6 -9.498 7.942 7.125
47 HD22 ASN 6 HD22 ASN 6 -9.099 6.592 5.946
48 H LYS 7 H LYS 7 -6.262 2.114 7.728
49 HA LYS 7 HA LYS 7 -4.514 0.703 6.947
50 HB2 LYS 7 HB2 LYS 7 -5.355 1.364 4.136
51 HB3 LYS 7 HB3 LYS 7 -4.539 -0.055 4.774
52 HG2 LYS 7 HG2 LYS 7 -7.466 0.706 5.231
53 HG3 LYS 7 HG3 LYS 7 -6.848 -0.582 4.235
54 HD2 LYS 7 HD2 LYS 7 -6.910 -2.048 5.946
55 HD3 LYS 7 HD3 LYS 7 -5.757 -1.108 6.878
56 HE2 LYS 7 HE2 LYS 7 -7.608 0.276 7.838
57 HE3 LYS 7 HE3 LYS 7 -8.806 -0.624 6.898
58 HZ1 LYS 7 HZ1 LYS 7 -7.009 -1.777 8.944
59 HZ2 LYS 7 HZ2 LYS 7 -8.642 -1.474 9.117
60 HZ3 LYS 7 HZ3 LYS 7 -8.150 -2.627 8.069
61 H ASP 8 H ASP 8 -3.771 3.870 6.768
62 HA ASP 8 HA ASP 8 -1.710 5.152 5.873
63 HB2 ASP 8 HB2 ASP 8 -1.245 4.353 7.971
64 HB3 ASP 8 HB3 ASP 8 -1.049 2.714 7.417
65 HD2 ASP 8 HD2 ASP 8 2.334 3.079 6.847
66 H PHE 9 H PHE 9 -3.113 4.059 3.842
67 HA PHE 9 HA PHE 9 -3.040 3.520 1.572
68 HB2 PHE 9 HB2 PHE 9 -1.528 5.377 1.762
69 HB3 PHE 9 HB3 PHE 9 -0.184 4.268 1.838
70 HD1 PHE 9 HD1 PHE 9 1.036 4.341 -0.158
71 HD2 PHE 9 HD2 PHE 9 -3.222 4.671 -0.391
72 HE1 PHE 9 HE1 PHE 9 1.178 4.679 -2.682
73 HE2 PHE 9 HE2 PHE 9 -3.045 4.958 -2.919
74 HZ PHE 9 HZ PHE 9 -0.857 4.958 -3.974
75 H ILE 10 H ILE 10 -2.995 0.837 3.370
76 HA ILE 10 HA ILE 10 -2.088 -1.151 3.631
77 HB ILE 10 HB ILE 10 -2.470 -0.617 0.774
78 HG12 ILE 10 HG12 ILE 10 -4.314 -2.336 2.329
79 HG13 ILE 10 HG13 ILE 10 -4.294 -0.658 2.786
80 HG21 ILE 10 HG21 ILE 10 -2.057 -3.435 1.952
81 HG22 ILE 10 HG22 ILE 10 -1.076 -2.677 0.673
82 HG23 ILE 10 HG23 ILE 10 -2.753 -3.120 0.344
83 HD11 ILE 10 HD11 ILE 10 -4.780 0.143 0.538
84 HD12 ILE 10 HD12 ILE 10 -4.885 -1.540 -0.065
85 HD13 ILE 10 HD13 ILE 10 -6.050 -0.936 1.160
86 H ASN 11 H ASN 11 -0.271 -0.364 4.770
87 HA ASN 11 HA ASN 11 2.030 -0.159 5.329
88 HB2 ASN 11 HB2 ASN 11 1.453 -2.585 4.979
89 HB3 ASN 11 HB3 ASN 11 2.300 -2.452 3.466
90 HD21 ASN 11 HD21 ASN 11 4.444 -2.631 6.988
91 HD22 ASN 11 HD22 ASN 11 2.628 -2.362 6.957
92 H ASN 12 H ASN 12 1.276 1.673 2.730
93 HA ASN 12 HA ASN 12 2.350 2.954 1.231
94 HB2 ASN 12 HB2 ASN 12 3.581 3.623 3.180
95 HB3 ASN 12 HB3 ASN 12 4.782 2.466 2.852
96 HD21 ASN 12 HD21 ASN 12 4.930 6.066 1.149
97 HD22 ASN 12 HD22 ASN 12 3.682 5.264 2.274
98 H LYS 13 H LYS 13 1.544 0.956 0.020
99 HA LYS 13 HA LYS 13 1.722 -0.464 -1.794
100 HB2 LYS 13 HB2 LYS 13 4.248 1.110 -2.492
101 HB3 LYS 13 HB3 LYS 13 3.456 -0.017 -3.571
102 HG2 LYS 13 HG2 LYS 13 2.258 2.593 -2.515
103 HG3 LYS 13 HG3 LYS 13 2.927 2.346 -4.110
104 HD2 LYS 13 HD2 LYS 13 0.382 0.993 -3.005
105 HD3 LYS 13 HD3 LYS 13 0.439 2.375 -4.086
106 HE2 LYS 13 HE2 LYS 13 1.563 0.959 -5.877
107 HE3 LYS 13 HE3 LYS 13 1.464 -0.453 -4.813
108 HZ1 LYS 13 HZ1 LYS 13 -0.937 -0.201 -4.806
109 HZ2 LYS 13 HZ2 LYS 13 -0.363 -0.351 -6.369
110 HZ3 LYS 13 HZ3 LYS 13 -0.840 1.116 -5.829
111 H HIS 14 H HIS 14 2.342 -1.712 0.414
112 HA HIS 14 HA HIS 14 3.370 -3.621 1.338
113 HB2 HIS 14 HB2 HIS 14 3.696 -4.478 -1.595
114 HB3 HIS 14 HB3 HIS 14 3.944 -5.524 -0.217
115 HD2 HIS 14 HD2 HIS 14 1.720 -6.108 1.392
116 HE1 HIS 14 HE1 HIS 14 -1.089 -5.206 -1.542
117 HE2 HIS 14 HE2 HIS 14 -0.834 -6.386 0.728
118 H LEU 15 H LEU 15 4.915 -1.923 2.017
119 HA LEU 15 HA LEU 15 7.044 -1.129 2.475
120 HB2 LEU 15 HB2 LEU 15 8.098 -3.874 1.557
121 HB3 LEU 15 HB3 LEU 15 8.938 -2.684 2.511
122 HG LEU 15 HG LEU 15 7.136 -3.041 4.406
123 HD11 LEU 15 HD11 LEU 15 6.667 -5.644 2.661
124 HD12 LEU 15 HD12 LEU 15 6.138 -5.473 4.340
125 HD13 LEU 15 HD13 LEU 15 5.418 -4.471 3.087
126 HD21 LEU 15 HD21 LEU 15 9.564 -3.903 4.472
127 HD22 LEU 15 HD22 LEU 15 8.485 -5.113 5.188
128 HD23 LEU 15 HD23 LEU 15 9.112 -5.343 3.549
129 H ASN 16 H ASN 16 6.035 -0.272 -0.009
130 HA ASN 16 HA ASN 16 6.618 0.693 -2.020
131 HB2 ASN 16 HB2 ASN 16 7.732 2.018 -0.323
132 HB3 ASN 16 HB3 ASN 16 9.200 1.208 -0.648
133 HD21 ASN 16 HD21 ASN 16 8.110 4.317 -2.875
134 HD22 ASN 16 HD22 ASN 16 7.273 3.436 -1.462
135 H GLU 17 H GLU 17 6.305 -1.572 -2.960
136 HA GLU 17 HA GLU 17 6.793 -3.475 -3.917
137 HB2 GLU 17 HB2 GLU 17 8.542 -1.646 -5.469
138 HB3 GLU 17 HB3 GLU 17 7.901 -3.215 -5.947
139 HG2 GLU 17 HG2 GLU 17 5.546 -2.436 -5.625
140 HG3 GLU 17 HG3 GLU 17 6.123 -0.876 -5.162
141 HE2 GLU 17 HE2 GLU 17 6.042 -2.006 -9.049
142 H HIS 18 H HIS 18 7.676 -4.431 -1.948
143 HA HIS 18 HA HIS 18 9.103 -5.677 -0.683
144 HB2 HIS 18 HB2 HIS 18 8.807 -6.938 -2.793
145 HB3 HIS 18 HB3 HIS 18 10.342 -6.337 -3.381
146 HD2 HIS 18 HD2 HIS 18 10.488 -9.159 -3.440
147 HE1 HIS 18 HE1 HIS 18 11.709 -9.526 0.526
148 HE2 HIS 18 HE2 HIS 18 11.599 -10.847 -1.681
149 H ALA 19 H ALA 19 10.055 -4.270 0.630
150 HA ALA 19 HA ALA 19 11.799 -3.395 1.854
151 HB1 ALA 19 HB1 ALA 19 14.171 -3.855 1.444
152 HB2 ALA 19 HB2 ALA 19 13.825 -4.477 -0.185
153 HB3 ALA 19 HB3 ALA 19 13.206 -5.332 1.250
154 H HIS 20 H HIS 20 11.472 -1.292 1.875
155 HA HIS 20 HA HIS 20 11.916 0.526 -0.339
156 HB2 HIS 20 HB2 HIS 20 10.239 0.800 1.566
157 HB3 HIS 20 HB3 HIS 20 11.557 1.293 2.613
158 HD2 HIS 20 HD2 HIS 20 9.659 3.393 2.578
159 HE1 HIS 20 HE1 HIS 20 11.197 5.181 -0.856
160 HE2 HIS 20 HE2 HIS 20 9.641 5.651 1.140
161 HXT HIS 20 HXT HIS 20 15.373 1.398 0.071
Start of MODEL 3
1 H1 SER 1 H1 SER 1 -5.116 1.325 14.639
2 H2 SER 1 H2 SER 1 -5.669 1.964 15.789
3 H3 SER 1 H3 SER 1 -5.451 0.245 15.511
4 HA SER 1 HA SER 1 -3.356 2.360 15.827
5 HB2 SER 1 HB2 SER 1 -3.617 0.652 17.675
6 HB3 SER 1 HB3 SER 1 -3.053 -0.537 16.491
7 HG SER 1 HG SER 1 -1.696 1.830 17.263
8 H ASP 2 H ASP 2 -4.517 1.866 13.323
9 HA ASP 2 HA ASP 2 -4.025 1.710 11.106
10 HB2 ASP 2 HB2 ASP 2 -1.998 3.170 12.072
11 HB3 ASP 2 HB3 ASP 2 -1.089 1.700 12.069
12 HD2 ASP 2 HD2 ASP 2 -0.296 1.859 8.699
13 H THR 3 H THR 3 -3.953 -0.808 12.566
14 HA THR 3 HA THR 3 -3.225 -3.059 12.558
15 HB THR 3 HB THR 3 -5.389 -2.795 11.592
16 HG1 THR 3 HG1 THR 3 -4.454 -4.819 11.854
17 HG21 THR 3 HG21 THR 3 -4.046 -2.907 8.843
18 HG22 THR 3 HG22 THR 3 -5.802 -3.081 9.158
19 HG23 THR 3 HG23 THR 3 -4.988 -1.546 9.509
20 H ARG 4 H ARG 4 -1.026 -1.347 11.021
21 HA ARG 4 HA ARG 4 0.957 -1.697 9.917
22 HB2 ARG 4 HB2 ARG 4 0.987 -4.300 11.636
23 HB3 ARG 4 HB3 ARG 4 2.364 -3.662 10.787
24 HG2 ARG 4 HG2 ARG 4 2.821 -2.816 12.837
25 HG3 ARG 4 HG3 ARG 4 2.050 -1.431 12.124
26 HD2 ARG 4 HD2 ARG 4 -0.173 -2.046 13.377
27 HD3 ARG 4 HD3 ARG 4 0.596 -3.484 14.015
28 HE ARG 4 HE ARG 4 2.212 -1.151 14.657
29 HH11 ARG 4 HH11 ARG 4 -0.742 -1.985 17.277
30 HH12 ARG 4 HH12 ARG 4 -0.825 -2.726 15.601
31 HH21 ARG 4 HH21 ARG 4 2.212 -0.331 16.645
32 HH22 ARG 4 HH22 ARG 4 0.863 -0.719 17.826
33 H TYR 5 H TYR 5 -1.253 -2.544 8.451
34 HA TYR 5 HA TYR 5 0.029 -3.790 6.197
35 HB2 TYR 5 HB2 TYR 5 -0.442 -5.858 7.623
36 HB3 TYR 5 HB3 TYR 5 -2.122 -5.445 7.496
37 HD1 TYR 5 HD1 TYR 5 0.890 -6.250 5.342
38 HD2 TYR 5 HD2 TYR 5 -3.397 -6.428 5.678
39 HE1 TYR 5 HE1 TYR 5 0.775 -7.572 3.273
40 HE2 TYR 5 HE2 TYR 5 -3.498 -7.746 3.609
41 HH TYR 5 HH TYR 5 -0.540 -8.606 1.812
42 H ASN 6 H ASN 6 -2.676 -1.872 7.442
43 HA ASN 6 HA ASN 6 -3.629 -1.775 4.630
44 HB2 ASN 6 HB2 ASN 6 -5.882 -1.853 6.577
45 HB3 ASN 6 HB3 ASN 6 -5.907 -1.774 4.834
46 HD21 ASN 6 HD21 ASN 6 -5.550 -5.349 4.370
47 HD22 ASN 6 HD22 ASN 6 -5.398 -3.689 3.599
48 H LYS 7 H LYS 7 -3.811 -0.087 7.750
49 HA LYS 7 HA LYS 7 -5.014 2.143 6.338
50 HB2 LYS 7 HB2 LYS 7 -3.839 2.084 9.108
51 HB3 LYS 7 HB3 LYS 7 -4.840 3.405 8.520
52 HG2 LYS 7 HG2 LYS 7 -5.707 0.554 9.193
53 HG3 LYS 7 HG3 LYS 7 -6.201 2.025 9.992
54 HD2 LYS 7 HD2 LYS 7 -6.981 1.174 7.129
55 HD3 LYS 7 HD3 LYS 7 -7.969 0.979 8.566
56 HE2 LYS 7 HE2 LYS 7 -8.058 3.509 8.874
57 HE3 LYS 7 HE3 LYS 7 -7.083 3.715 7.412
58 HZ1 LYS 7 HZ1 LYS 7 -9.416 3.921 6.951
59 HZ2 LYS 7 HZ2 LYS 7 -8.828 2.568 6.164
60 HZ3 LYS 7 HZ3 LYS 7 -9.731 2.380 7.514
61 H ASP 8 H ASP 8 -1.627 1.797 6.428
62 HA ASP 8 HA ASP 8 -1.150 4.821 6.187
63 HB2 ASP 8 HB2 ASP 8 0.268 3.465 7.808
64 HB3 ASP 8 HB3 ASP 8 0.877 2.613 6.397
65 HD2 ASP 8 HD2 ASP 8 1.965 6.436 7.198
66 H PHE 9 H PHE 9 -2.767 3.692 4.330
67 HA PHE 9 HA PHE 9 -3.259 3.297 2.070
68 HB2 PHE 9 HB2 PHE 9 -1.975 5.278 1.942
69 HB3 PHE 9 HB3 PHE 9 -0.508 4.371 1.684
70 HD1 PHE 9 HD1 PHE 9 0.207 4.110 -0.543
71 HD2 PHE 9 HD2 PHE 9 -3.958 4.704 0.205
72 HE1 PHE 9 HE1 PHE 9 -0.228 4.318 -3.046
73 HE2 PHE 9 HE2 PHE 9 -4.369 4.867 -2.310
74 HZ PHE 9 HZ PHE 9 -2.496 4.669 -3.845
75 H ILE 10 H ILE 10 -2.953 0.677 3.475
76 HA ILE 10 HA ILE 10 -1.998 -1.130 3.808
77 HB ILE 10 HB ILE 10 -2.273 -0.744 0.898
78 HG12 ILE 10 HG12 ILE 10 -4.141 -2.476 2.408
79 HG13 ILE 10 HG13 ILE 10 -4.213 -0.776 2.781
80 HG21 ILE 10 HG21 ILE 10 -2.484 -3.261 0.505
81 HG22 ILE 10 HG22 ILE 10 -0.836 -2.778 0.899
82 HG23 ILE 10 HG23 ILE 10 -1.854 -3.532 2.146
83 HD11 ILE 10 HD11 ILE 10 -5.855 -1.174 1.090
84 HD12 ILE 10 HD12 ILE 10 -4.584 -0.077 0.500
85 HD13 ILE 10 HD13 ILE 10 -4.605 -1.782 -0.052
86 H ASN 11 H ASN 11 -0.206 -0.275 4.921
87 HA ASN 11 HA ASN 11 2.099 -0.016 5.492
88 HB2 ASN 11 HB2 ASN 11 1.561 -2.458 5.270
89 HB3 ASN 11 HB3 ASN 11 2.411 -2.399 3.756
90 HD21 ASN 11 HD21 ASN 11 4.532 -2.369 7.297
91 HD22 ASN 11 HD22 ASN 11 2.713 -2.123 7.239
92 H ASN 12 H ASN 12 1.322 1.601 2.767
93 HA ASN 12 HA ASN 12 2.373 2.981 1.356
94 HB2 ASN 12 HB2 ASN 12 3.731 3.616 3.220
95 HB3 ASN 12 HB3 ASN 12 4.863 2.410 2.843
96 HD21 ASN 12 HD21 ASN 12 5.094 5.996 1.125
97 HD22 ASN 12 HD22 ASN 12 3.862 5.249 2.309
98 H LYS 13 H LYS 13 1.437 1.038 0.131
99 HA LYS 13 HA LYS 13 1.518 -0.426 -1.659
100 HB2 LYS 13 HB2 LYS 13 3.950 1.233 -2.497
101 HB3 LYS 13 HB3 LYS 13 3.186 0.050 -3.531
102 HG2 LYS 13 HG2 LYS 13 1.854 2.602 -2.465
103 HG3 LYS 13 HG3 LYS 13 2.476 2.354 -4.080
104 HD2 LYS 13 HD2 LYS 13 0.076 0.897 -2.817
105 HD3 LYS 13 HD3 LYS 13 -0.013 2.193 -3.977
106 HE2 LYS 13 HE2 LYS 13 1.153 -0.605 -4.585
107 HE3 LYS 13 HE3 LYS 13 -0.476 -0.071 -4.968
108 HZ1 LYS 13 HZ1 LYS 13 0.456 1.623 -6.407
109 HZ2 LYS 13 HZ2 LYS 13 2.010 1.111 -6.064
110 HZ3 LYS 13 HZ3 LYS 13 0.993 0.105 -6.854
111 H HIS 14 H HIS 14 2.192 -1.691 0.426
112 HA HIS 14 HA HIS 14 3.223 -3.638 1.296
113 HB2 HIS 14 HB2 HIS 14 3.446 -4.409 -1.670
114 HB3 HIS 14 HB3 HIS 14 3.803 -5.494 -0.348
115 HD2 HIS 14 HD2 HIS 14 1.714 -6.174 1.389
116 HE1 HIS 14 HE1 HIS 14 -1.288 -5.376 -1.378
117 HE2 HIS 14 HE2 HIS 14 -0.854 -6.574 0.853
118 H LEU 15 H LEU 15 4.788 -1.976 1.992
119 HA LEU 15 HA LEU 15 6.935 -1.180 2.406
120 HB2 LEU 15 HB2 LEU 15 7.908 -3.959 1.487
121 HB3 LEU 15 HB3 LEU 15 8.816 -2.781 2.392
122 HG LEU 15 HG LEU 15 7.130 -3.048 4.372
123 HD11 LEU 15 HD11 LEU 15 6.354 -5.603 2.669
124 HD12 LEU 15 HD12 LEU 15 5.960 -5.407 4.381
125 HD13 LEU 15 HD13 LEU 15 5.229 -4.343 3.185
126 HD21 LEU 15 HD21 LEU 15 9.491 -4.088 4.286
127 HD22 LEU 15 HD22 LEU 15 8.875 -5.492 3.405
128 HD23 LEU 15 HD23 LEU 15 8.375 -5.212 5.080
129 H ASN 16 H ASN 16 5.917 -0.299 -0.063
130 HA ASN 16 HA ASN 16 6.495 0.619 -2.094
131 HB2 ASN 16 HB2 ASN 16 7.654 1.978 -0.407
132 HB3 ASN 16 HB3 ASN 16 9.105 1.039 -0.763
133 HD21 ASN 16 HD21 ASN 16 8.481 3.040 -4.116
134 HD22 ASN 16 HD22 ASN 16 7.525 1.666 -3.299
135 H GLU 17 H GLU 17 6.214 -1.679 -2.984
136 HA GLU 17 HA GLU 17 6.744 -3.604 -3.891
137 HB2 GLU 17 HB2 GLU 17 8.404 -1.749 -5.511
138 HB3 GLU 17 HB3 GLU 17 7.811 -3.348 -5.949
139 HG2 GLU 17 HG2 GLU 17 5.439 -2.644 -5.608
140 HG3 GLU 17 HG3 GLU 17 5.963 -1.057 -5.175
141 HE2 GLU 17 HE2 GLU 17 6.891 0.210 -6.656
142 H HIS 18 H HIS 18 7.694 -4.549 -1.943
143 HA HIS 18 HA HIS 18 9.159 -5.756 -0.730
144 HB2 HIS 18 HB2 HIS 18 9.053 -6.936 -2.881
145 HB3 HIS 18 HB3 HIS 18 10.546 -6.182 -3.395
146 HD2 HIS 18 HD2 HIS 18 10.934 -8.978 -3.567
147 HE1 HIS 18 HE1 HIS 18 12.076 -9.412 0.417
148 HE2 HIS 18 HE2 HIS 18 12.139 -10.642 -1.845
149 H ALA 19 H ALA 19 10.024 -4.561 0.723
150 HA ALA 19 HA ALA 19 11.716 -3.715 2.080
151 HB1 ALA 19 HB1 ALA 19 13.773 -3.923 -0.191
152 HB2 ALA 19 HB2 ALA 19 14.092 -3.609 1.529
153 HB3 ALA 19 HB3 ALA 19 13.416 -5.172 1.029
154 H HIS 20 H HIS 20 11.033 -1.759 2.574
155 HA HIS 20 HA HIS 20 10.918 0.488 0.737
156 HB2 HIS 20 HB2 HIS 20 9.308 0.010 2.647
157 HB3 HIS 20 HB3 HIS 20 10.525 0.576 3.772
158 HD2 HIS 20 HD2 HIS 20 8.216 2.159 4.158
159 HE1 HIS 20 HE1 HIS 20 9.150 4.872 1.139
160 HE2 HIS 20 HE2 HIS 20 7.640 4.589 3.204
161 HXT HIS 20 HXT HIS 20 14.136 1.442 3.121
Start of MODEL 4
1 H1 SER 1 H1 SER 1 -10.370 -1.933 11.002
2 H2 SER 1 H2 SER 1 -10.643 -0.535 11.106
3 H3 SER 1 H3 SER 1 -9.696 -1.361 9.880
4 HA SER 1 HA SER 1 -9.200 -1.199 12.825
5 HB2 SER 1 HB2 SER 1 -9.937 -3.429 11.843
6 HB3 SER 1 HB3 SER 1 -8.362 -3.439 11.033
7 HG SER 1 HG SER 1 -8.808 -3.194 13.821
8 H ASP 2 H ASP 2 -8.209 0.797 11.076
9 HA ASP 2 HA ASP 2 -5.452 0.917 11.937
10 HB2 ASP 2 HB2 ASP 2 -5.277 -0.610 9.716
11 HB3 ASP 2 HB3 ASP 2 -5.727 0.826 8.855
12 HD2 ASP 2 HD2 ASP 2 -3.451 -0.673 10.814
13 H THR 3 H THR 3 -6.926 2.657 12.829
14 HA THR 3 HA THR 3 -7.667 4.828 11.404
15 HB THR 3 HB THR 3 -6.862 5.183 14.233
16 HG1 THR 3 HG1 THR 3 -8.847 3.323 13.501
17 HG21 THR 3 HG21 THR 3 -9.544 5.375 12.744
18 HG22 THR 3 HG22 THR 3 -9.247 5.949 14.412
19 HG23 THR 3 HG23 THR 3 -8.446 6.759 13.020
20 H ARG 4 H ARG 4 -4.558 4.303 11.038
21 HA ARG 4 HA ARG 4 -3.261 6.791 11.655
22 HB2 ARG 4 HB2 ARG 4 -2.683 4.606 9.553
23 HB3 ARG 4 HB3 ARG 4 -1.723 6.057 9.641
24 HG2 ARG 4 HG2 ARG 4 -0.512 4.452 10.819
25 HG3 ARG 4 HG3 ARG 4 -1.075 5.595 12.004
26 HD2 ARG 4 HD2 ARG 4 -2.879 3.936 12.795
27 HD3 ARG 4 HD3 ARG 4 -2.487 2.824 11.526
28 HE ARG 4 HE ARG 4 -0.971 3.350 14.020
29 HH11 ARG 4 HH11 ARG 4 1.310 0.816 13.380
30 HH12 ARG 4 HH12 ARG 4 0.607 2.009 14.585
31 HH21 ARG 4 HH21 ARG 4 0.588 0.712 11.396
32 HH22 ARG 4 HH22 ARG 4 -0.764 1.813 10.826
33 H TYR 5 H TYR 5 -4.446 5.625 8.554
34 HA TYR 5 HA TYR 5 -5.819 8.061 7.845
35 HB2 TYR 5 HB2 TYR 5 -3.363 8.740 7.375
36 HB3 TYR 5 HB3 TYR 5 -3.420 7.551 6.105
37 HD1 TYR 5 HD1 TYR 5 -5.219 10.634 7.362
38 HD2 TYR 5 HD2 TYR 5 -4.164 8.299 3.903
39 HE1 TYR 5 HE1 TYR 5 -6.128 12.383 5.892
40 HE2 TYR 5 HE2 TYR 5 -5.076 10.054 2.449
41 HH TYR 5 HH TYR 5 -6.507 13.027 3.802
42 H ASN 6 H ASN 6 -6.536 5.273 8.186
43 HA ASN 6 HA ASN 6 -8.198 3.943 7.235
44 HB2 ASN 6 HB2 ASN 6 -8.046 5.529 4.620
45 HB3 ASN 6 HB3 ASN 6 -9.040 4.128 4.893
46 HD21 ASN 6 HD21 ASN 6 -11.510 5.959 6.807
47 HD22 ASN 6 HD22 ASN 6 -10.840 4.305 6.375
48 H LYS 7 H LYS 7 -6.059 2.521 7.654
49 HA LYS 7 HA LYS 7 -4.594 0.832 6.916
50 HB2 LYS 7 HB2 LYS 7 -5.432 1.267 4.081
51 HB3 LYS 7 HB3 LYS 7 -4.564 -0.075 4.805
52 HG2 LYS 7 HG2 LYS 7 -7.465 0.662 5.475
53 HG3 LYS 7 HG3 LYS 7 -6.998 -0.539 4.292
54 HD2 LYS 7 HD2 LYS 7 -6.400 -0.693 7.313
55 HD3 LYS 7 HD3 LYS 7 -7.737 -1.478 6.498
56 HE2 LYS 7 HE2 LYS 7 -6.106 -2.862 5.116
57 HE3 LYS 7 HE3 LYS 7 -4.751 -2.095 5.956
58 HZ1 LYS 7 HZ1 LYS 7 -5.614 -2.977 8.030
59 HZ2 LYS 7 HZ2 LYS 7 -6.879 -3.719 7.230
60 HZ3 LYS 7 HZ3 LYS 7 -5.349 -4.207 6.930
61 H ASP 8 H ASP 8 -3.758 3.961 6.778
62 HA ASP 8 HA ASP 8 -1.691 5.186 5.836
63 HB2 ASP 8 HB2 ASP 8 -1.234 4.398 7.939
64 HB3 ASP 8 HB3 ASP 8 -1.099 2.741 7.404
65 HD2 ASP 8 HD2 ASP 8 2.290 2.972 6.837
66 H PHE 9 H PHE 9 -3.112 4.081 3.815
67 HA PHE 9 HA PHE 9 -3.027 3.517 1.520
68 HB2 PHE 9 HB2 PHE 9 -1.533 5.383 1.717
69 HB3 PHE 9 HB3 PHE 9 -0.179 4.288 1.816
70 HD1 PHE 9 HD1 PHE 9 1.060 4.354 -0.167
71 HD2 PHE 9 HD2 PHE 9 -3.197 4.651 -0.448
72 HE1 PHE 9 HE1 PHE 9 1.227 4.678 -2.692
73 HE2 PHE 9 HE2 PHE 9 -2.995 4.926 -2.974
74 HZ PHE 9 HZ PHE 9 -0.796 4.935 -4.006
75 H ILE 10 H ILE 10 -2.991 0.862 3.362
76 HA ILE 10 HA ILE 10 -2.081 -1.124 3.643
77 HB ILE 10 HB ILE 10 -2.479 -0.622 0.781
78 HG12 ILE 10 HG12 ILE 10 -4.310 -2.327 2.369
79 HG13 ILE 10 HG13 ILE 10 -4.288 -0.642 2.805
80 HG21 ILE 10 HG21 ILE 10 -2.761 -3.130 0.379
81 HG22 ILE 10 HG22 ILE 10 -1.083 -2.682 0.693
82 HG23 ILE 10 HG23 ILE 10 -2.053 -3.428 1.986
83 HD11 ILE 10 HD11 ILE 10 -4.897 -1.562 -0.033
84 HD12 ILE 10 HD12 ILE 10 -4.791 0.129 0.548
85 HD13 ILE 10 HD13 ILE 10 -6.056 -0.944 1.193
86 H ASN 11 H ASN 11 -0.262 -0.332 4.766
87 HA ASN 11 HA ASN 11 2.040 -0.124 5.318
88 HB2 ASN 11 HB2 ASN 11 1.460 -2.553 4.992
89 HB3 ASN 11 HB3 ASN 11 2.303 -2.434 3.474
90 HD21 ASN 11 HD21 ASN 11 4.455 -2.583 6.994
91 HD22 ASN 11 HD22 ASN 11 2.639 -2.313 6.965
92 H ASN 12 H ASN 12 1.281 1.686 2.705
93 HA ASN 12 HA ASN 12 2.354 2.952 1.192
94 HB2 ASN 12 HB2 ASN 12 3.596 3.637 3.137
95 HB3 ASN 12 HB3 ASN 12 4.790 2.474 2.807
96 HD21 ASN 12 HD21 ASN 12 4.938 6.060 1.077
97 HD22 ASN 12 HD22 ASN 12 3.690 5.269 2.211
98 H LYS 13 H LYS 13 1.542 0.946 0.002
99 HA LYS 13 HA LYS 13 1.712 -0.487 -1.803
100 HB2 LYS 13 HB2 LYS 13 4.241 1.073 -2.520
101 HB3 LYS 13 HB3 LYS 13 3.440 -0.059 -3.588
102 HG2 LYS 13 HG2 LYS 13 2.257 2.565 -2.547
103 HG3 LYS 13 HG3 LYS 13 2.921 2.303 -4.141
104 HD2 LYS 13 HD2 LYS 13 0.372 0.969 -3.021
105 HD3 LYS 13 HD3 LYS 13 0.432 2.344 -4.110
106 HE2 LYS 13 HE2 LYS 13 1.545 0.910 -5.896
107 HE3 LYS 13 HE3 LYS 13 1.443 -0.492 -4.822
108 HZ1 LYS 13 HZ1 LYS 13 -0.957 -0.230 -4.810
109 HZ2 LYS 13 HZ2 LYS 13 -0.389 -0.394 -6.373
110 HZ3 LYS 13 HZ3 LYS 13 -0.857 1.080 -5.840
111 H HIS 14 H HIS 14 2.334 -1.721 0.412
112 HA HIS 14 HA HIS 14 3.361 -3.625 1.347
113 HB2 HIS 14 HB2 HIS 14 3.678 -4.505 -1.580
114 HB3 HIS 14 HB3 HIS 14 3.927 -5.541 -0.194
115 HD2 HIS 14 HD2 HIS 14 1.706 -6.110 1.423
116 HE1 HIS 14 HE1 HIS 14 -1.109 -5.224 -1.511
117 HE2 HIS 14 HE2 HIS 14 -0.851 -6.388 0.768
118 H LEU 15 H LEU 15 4.909 -1.924 2.011
119 HA LEU 15 HA LEU 15 7.041 -1.132 2.459
120 HB2 LEU 15 HB2 LEU 15 8.087 -3.887 1.560
121 HB3 LEU 15 HB3 LEU 15 8.933 -2.691 2.503
122 HG LEU 15 HG LEU 15 7.137 -3.029 4.406
123 HD11 LEU 15 HD11 LEU 15 6.128 -5.459 4.362
124 HD12 LEU 15 HD12 LEU 15 6.649 -5.642 2.683
125 HD13 LEU 15 HD13 LEU 15 5.407 -4.461 3.104
126 HD21 LEU 15 HD21 LEU 15 8.479 -5.100 5.199
127 HD22 LEU 15 HD22 LEU 15 9.100 -5.345 3.558
128 HD23 LEU 15 HD23 LEU 15 9.561 -3.901 4.468
129 H ASN 16 H ASN 16 6.029 -0.290 -0.028
130 HA ASN 16 HA ASN 16 6.609 0.656 -2.049
131 HB2 ASN 16 HB2 ASN 16 7.733 1.991 -0.358
132 HB3 ASN 16 HB3 ASN 16 9.197 1.176 -0.689
133 HD21 ASN 16 HD21 ASN 16 8.106 4.272 -2.930
134 HD22 ASN 16 HD22 ASN 16 7.268 3.401 -1.511
135 H GLU 17 H GLU 17 6.292 -1.617 -2.970
136 HA GLU 17 HA GLU 17 6.777 -3.530 -3.911
137 HB2 GLU 17 HB2 GLU 17 8.523 -1.713 -5.483
138 HB3 GLU 17 HB3 GLU 17 7.878 -3.287 -5.947
139 HG2 GLU 17 HG2 GLU 17 5.529 -2.507 -5.626
140 HG3 GLU 17 HG3 GLU 17 6.098 -0.941 -5.173
141 HE2 GLU 17 HE2 GLU 17 6.840 0.163 -8.387
142 H HIS 18 H HIS 18 7.665 -4.469 -1.937
143 HA HIS 18 HA HIS 18 9.099 -5.705 -0.667
144 HB2 HIS 18 HB2 HIS 18 8.799 -6.983 -2.766
145 HB3 HIS 18 HB3 HIS 18 10.330 -6.384 -3.363
146 HD2 HIS 18 HD2 HIS 18 10.481 -9.206 -3.400
147 HE1 HIS 18 HE1 HIS 18 11.715 -9.540 0.567
148 HE2 HIS 18 HE2 HIS 18 11.600 -10.879 -1.631
149 H ALA 19 H ALA 19 10.053 -4.287 0.634
150 HA ALA 19 HA ALA 19 11.801 -3.403 1.846
151 HB1 ALA 19 HB1 ALA 19 13.821 -4.488 -0.196
152 HB2 ALA 19 HB2 ALA 19 13.212 -5.338 1.245
153 HB3 ALA 19 HB3 ALA 19 14.171 -3.857 1.427
154 H HIS 20 H HIS 20 11.470 -1.303 1.859
155 HA HIS 20 HA HIS 20 11.867 0.500 -0.365
156 HB2 HIS 20 HB2 HIS 20 10.221 0.797 1.540
157 HB3 HIS 20 HB3 HIS 20 11.542 1.299 2.575
158 HD2 HIS 20 HD2 HIS 20 9.639 3.396 2.529
159 HE1 HIS 20 HE1 HIS 20 11.192 5.170 -0.904
160 HE2 HIS 20 HE2 HIS 20 9.631 5.649 1.086
161 HXT HIS 20 HXT HIS 20 15.248 1.217 1.878
Start of MODEL 5
1 H1 SER 1 H1 SER 1 -13.033 12.216 2.610
2 H2 SER 1 H2 SER 1 -12.912 10.956 3.270
3 H3 SER 1 H3 SER 1 -12.604 11.334 1.574
4 HA SER 1 HA SER 1 -10.633 12.390 1.983
5 HB2 SER 1 HB2 SER 1 -12.099 14.105 1.917
6 HB3 SER 1 HB3 SER 1 -12.786 13.711 3.483
7 HG SER 1 HG SER 1 -10.167 14.726 2.982
8 H ASP 2 H ASP 2 -10.078 10.278 2.828
9 HA ASP 2 HA ASP 2 -8.048 10.643 4.868
10 HB2 ASP 2 HB2 ASP 2 -10.263 10.146 6.345
11 HB3 ASP 2 HB3 ASP 2 -10.172 8.526 5.723
12 HD2 ASP 2 HD2 ASP 2 -8.696 7.241 6.423
13 H THR 3 H THR 3 -7.200 10.182 2.764
14 HA THR 3 HA THR 3 -6.285 8.822 1.021
15 HB THR 3 HB THR 3 -4.636 8.958 2.553
16 HG1 THR 3 HG1 THR 3 -4.866 6.242 1.811
17 HG21 THR 3 HG21 THR 3 -5.683 6.567 4.160
18 HG22 THR 3 HG22 THR 3 -5.536 8.265 4.703
19 HG23 THR 3 HG23 THR 3 -4.072 7.343 4.345
20 H ARG 4 H ARG 4 -8.940 8.281 0.857
21 HA ARG 4 HA ARG 4 -10.444 6.856 -0.092
22 HB2 ARG 4 HB2 ARG 4 -8.011 5.236 -1.126
23 HB3 ARG 4 HB3 ARG 4 -9.622 5.141 -1.769
24 HG2 ARG 4 HG2 ARG 4 -7.728 7.562 -1.940
25 HG3 ARG 4 HG3 ARG 4 -8.040 6.402 -3.192
26 HD2 ARG 4 HD2 ARG 4 -10.539 7.167 -3.294
27 HD3 ARG 4 HD3 ARG 4 -10.204 8.369 -2.056
28 HE ARG 4 HE ARG 4 -8.265 8.712 -4.156
29 HH11 ARG 4 HH11 ARG 4 -11.751 9.144 -3.641
30 HH12 ARG 4 HH12 ARG 4 -11.820 10.471 -4.906
31 HH21 ARG 4 HH21 ARG 4 -8.455 10.277 -5.618
32 HH22 ARG 4 HH22 ARG 4 -10.078 11.067 -5.949
33 H TYR 5 H TYR 5 -10.204 6.406 2.579
34 HA TYR 5 HA TYR 5 -10.745 4.921 4.288
35 HB2 TYR 5 HB2 TYR 5 -12.653 4.493 2.841
36 HB3 TYR 5 HB3 TYR 5 -11.761 3.217 2.077
37 HD1 TYR 5 HD1 TYR 5 -12.983 4.316 5.496
38 HD2 TYR 5 HD2 TYR 5 -12.096 0.965 2.944
39 HE1 TYR 5 HE1 TYR 5 -13.911 2.781 7.176
40 HE2 TYR 5 HE2 TYR 5 -13.027 -0.557 4.633
41 HH TYR 5 HH TYR 5 -14.353 0.671 7.706
42 H ASN 6 H ASN 6 -8.075 5.069 3.724
43 HA ASN 6 HA ASN 6 -6.054 4.116 4.247
44 HB2 ASN 6 HB2 ASN 6 -7.515 1.718 5.451
45 HB3 ASN 6 HB3 ASN 6 -5.811 2.052 5.612
46 HD21 ASN 6 HD21 ASN 6 -6.230 4.608 8.126
47 HD22 ASN 6 HD22 ASN 6 -5.125 3.956 6.815
48 H LYS 7 H LYS 7 -7.440 3.346 1.575
49 HA LYS 7 HA LYS 7 -5.781 0.977 0.956
50 HB2 LYS 7 HB2 LYS 7 -7.394 2.422 -1.185
51 HB3 LYS 7 HB3 LYS 7 -6.720 0.800 -1.256
52 HG2 LYS 7 HG2 LYS 7 -9.042 1.700 0.549
53 HG3 LYS 7 HG3 LYS 7 -9.227 0.820 -0.944
54 HD2 LYS 7 HD2 LYS 7 -7.645 -0.301 1.456
55 HD3 LYS 7 HD3 LYS 7 -9.381 -0.405 1.392
56 HE2 LYS 7 HE2 LYS 7 -7.572 -1.601 -0.819
57 HE3 LYS 7 HE3 LYS 7 -8.093 -2.495 0.607
58 HZ1 LYS 7 HZ1 LYS 7 -9.907 -1.313 -1.401
59 HZ2 LYS 7 HZ2 LYS 7 -9.527 -2.932 -1.232
60 HZ3 LYS 7 HZ3 LYS 7 -10.379 -2.184 -0.056
61 H ASP 8 H ASP 8 -5.488 4.430 -0.016
62 HA ASP 8 HA ASP 8 -2.954 3.746 -1.534
63 HB2 ASP 8 HB2 ASP 8 -4.307 5.848 -2.026
64 HB3 ASP 8 HB3 ASP 8 -3.705 6.457 -0.486
65 HD2 ASP 8 HD2 ASP 8 -0.624 7.380 -1.681
66 H PHE 9 H PHE 9 -3.791 3.771 1.638
67 HA PHE 9 HA PHE 9 -1.059 3.874 2.778
68 HB2 PHE 9 HB2 PHE 9 -3.037 5.238 3.761
69 HB3 PHE 9 HB3 PHE 9 -3.604 3.697 4.350
70 HD1 PHE 9 HD1 PHE 9 -0.605 5.930 4.395
71 HD2 PHE 9 HD2 PHE 9 -2.846 2.936 6.460
72 HE1 PHE 9 HE1 PHE 9 0.859 6.241 6.466
73 HE2 PHE 9 HE2 PHE 9 -1.369 3.266 8.513
74 HZ PHE 9 HZ PHE 9 0.429 4.901 8.447
75 H ILE 10 H ILE 10 -2.606 1.269 1.106
76 HA ILE 10 HA ILE 10 -2.439 -0.807 2.918
77 HB ILE 10 HB ILE 10 -1.944 -1.019 -0.002
78 HG12 ILE 10 HG12 ILE 10 -4.482 -1.833 1.337
79 HG13 ILE 10 HG13 ILE 10 -4.208 -0.155 1.037
80 HG21 ILE 10 HG21 ILE 10 -2.604 -3.303 1.971
81 HG22 ILE 10 HG22 ILE 10 -1.081 -3.128 1.074
82 HG23 ILE 10 HG23 ILE 10 -2.574 -3.473 0.199
83 HD11 ILE 10 HD11 ILE 10 -5.445 -1.039 -0.879
84 HD12 ILE 10 HD12 ILE 10 -4.239 -2.330 -1.146
85 HD13 ILE 10 HD13 ILE 10 -3.813 -0.621 -1.436
86 H ASN 11 H ASN 11 -0.764 -0.013 3.911
87 HA ASN 11 HA ASN 11 1.530 0.131 4.887
88 HB2 ASN 11 HB2 ASN 11 0.946 -2.249 4.742
89 HB3 ASN 11 HB3 ASN 11 1.881 -2.335 3.269
90 HD21 ASN 11 HD21 ASN 11 3.852 -2.240 6.894
91 HD22 ASN 11 HD22 ASN 11 2.055 -1.900 6.746
92 H ASN 12 H ASN 12 1.027 1.658 1.976
93 HA ASN 12 HA ASN 12 2.263 3.029 0.731
94 HB2 ASN 12 HB2 ASN 12 3.351 3.744 2.716
95 HB3 ASN 12 HB3 ASN 12 4.517 2.521 2.573
96 HD21 ASN 12 HD21 ASN 12 5.023 6.024 0.737
97 HD22 ASN 12 HD22 ASN 12 3.625 5.332 1.755
98 H LYS 13 H LYS 13 1.475 1.062 -0.539
99 HA LYS 13 HA LYS 13 1.729 -0.427 -2.232
100 HB2 LYS 13 HB2 LYS 13 4.375 0.925 -2.927
101 HB3 LYS 13 HB3 LYS 13 3.348 -0.004 -4.001
102 HG2 LYS 13 HG2 LYS 13 2.811 2.782 -2.850
103 HG3 LYS 13 HG3 LYS 13 3.117 2.351 -4.508
104 HD2 LYS 13 HD2 LYS 13 0.912 2.146 -4.930
105 HD3 LYS 13 HD3 LYS 13 0.760 0.822 -3.790
106 HE2 LYS 13 HE2 LYS 13 0.354 2.479 -1.907
107 HE3 LYS 13 HE3 LYS 13 0.501 3.817 -3.057
108 HZ1 LYS 13 HZ1 LYS 13 -1.374 2.891 -4.269
109 HZ2 LYS 13 HZ2 LYS 13 -1.787 3.178 -2.674
110 HZ3 LYS 13 HZ3 LYS 13 -1.517 1.643 -3.167
111 H HIS 14 H HIS 14 2.190 -1.638 0.000
112 HA HIS 14 HA HIS 14 3.081 -3.582 0.992
113 HB2 HIS 14 HB2 HIS 14 2.144 -4.548 -1.178
114 HB3 HIS 14 HB3 HIS 14 3.771 -4.525 -1.844
115 HD2 HIS 14 HD2 HIS 14 4.839 -6.925 -1.615
116 HE1 HIS 14 HE1 HIS 14 3.349 -8.060 2.101
117 HE2 HIS 14 HE2 HIS 14 4.867 -8.872 0.189
118 H LEU 15 H LEU 15 4.620 -1.884 1.787
119 HA LEU 15 HA LEU 15 6.733 -1.111 2.376
120 HB2 LEU 15 HB2 LEU 15 7.790 -3.904 1.617
121 HB3 LEU 15 HB3 LEU 15 8.570 -2.710 2.615
122 HG LEU 15 HG LEU 15 6.608 -2.983 4.353
123 HD11 LEU 15 HD11 LEU 15 4.962 -4.393 2.937
124 HD12 LEU 15 HD12 LEU 15 6.208 -5.605 2.618
125 HD13 LEU 15 HD13 LEU 15 5.559 -5.402 4.250
126 HD21 LEU 15 HD21 LEU 15 8.600 -5.345 3.724
127 HD22 LEU 15 HD22 LEU 15 8.987 -3.898 4.661
128 HD23 LEU 15 HD23 LEU 15 7.827 -5.077 5.294
129 H ASN 16 H ASN 16 5.954 -0.287 -0.201
130 HA ASN 16 HA ASN 16 6.727 0.625 -2.166
131 HB2 ASN 16 HB2 ASN 16 7.805 1.908 -0.459
132 HB3 ASN 16 HB3 ASN 16 9.242 1.001 -0.627
133 HD21 ASN 16 HD21 ASN 16 8.561 4.085 -3.043
134 HD22 ASN 16 HD22 ASN 16 7.563 3.330 -1.661
135 H GLU 17 H GLU 17 6.285 -1.586 -3.103
136 HA GLU 17 HA GLU 17 6.652 -3.589 -3.946
137 HB2 GLU 17 HB2 GLU 17 8.484 -1.868 -5.533
138 HB3 GLU 17 HB3 GLU 17 7.798 -3.419 -5.999
139 HG2 GLU 17 HG2 GLU 17 5.464 -2.554 -5.708
140 HG3 GLU 17 HG3 GLU 17 6.091 -1.009 -5.260
141 HE2 GLU 17 HE2 GLU 17 6.008 -2.192 -9.132
142 H HIS 18 H HIS 18 7.510 -4.518 -1.946
143 HA HIS 18 HA HIS 18 8.937 -5.766 -0.635
144 HB2 HIS 18 HB2 HIS 18 8.441 -7.135 -2.659
145 HB3 HIS 18 HB3 HIS 18 9.981 -6.679 -3.348
146 HD2 HIS 18 HD2 HIS 18 9.933 -9.503 -3.237
147 HE1 HIS 18 HE1 HIS 18 11.281 -9.725 0.700
148 HE2 HIS 18 HE2 HIS 18 10.987 -11.161 -1.417
149 H ALA 19 H ALA 19 9.951 -4.061 0.401
150 HA ALA 19 HA ALA 19 12.852 -4.020 0.238
151 HB1 ALA 19 HB1 ALA 19 11.486 -1.353 -0.562
152 HB2 ALA 19 HB2 ALA 19 12.519 -2.360 -1.605
153 HB3 ALA 19 HB3 ALA 19 13.215 -1.554 -0.186
154 H HIS 20 H HIS 20 12.646 -4.682 2.352
155 HA HIS 20 HA HIS 20 11.189 -3.135 4.366
156 HB2 HIS 20 HB2 HIS 20 11.473 -5.686 4.307
157 HB3 HIS 20 HB3 HIS 20 13.112 -5.461 4.892
158 HD2 HIS 20 HD2 HIS 20 11.757 -7.072 6.779
159 HE1 HIS 20 HE1 HIS 20 10.091 -3.865 8.851
160 HE2 HIS 20 HE2 HIS 20 10.562 -6.386 9.073
161 HXT HIS 20 HXT HIS 20 13.822 -0.989 5.497
Start of MODEL 6
1 H1 SER 1 H1 SER 1 -4.326 14.374 -1.256
2 H2 SER 1 H2 SER 1 -4.231 13.027 -0.789
3 H3 SER 1 H3 SER 1 -2.987 14.273 -0.764
4 HA SER 1 HA SER 1 -4.430 13.164 -3.127
5 HB2 SER 1 HB2 SER 1 -4.725 15.598 -2.558
6 HB3 SER 1 HB3 SER 1 -3.006 15.781 -2.957
7 HG SER 1 HG SER 1 -3.481 14.928 -5.020
8 H ASP 2 H ASP 2 -2.217 11.782 -1.997
9 HA ASP 2 HA ASP 2 -0.713 11.112 -4.369
10 HB2 ASP 2 HB2 ASP 2 0.627 13.278 -3.495
11 HB3 ASP 2 HB3 ASP 2 1.049 12.343 -2.094
12 HD2 ASP 2 HD2 ASP 2 3.500 10.476 -3.637
13 H THR 3 H THR 3 -2.144 9.295 -3.426
14 HA THR 3 HA THR 3 -1.659 7.990 -1.203
15 HB THR 3 HB THR 3 -2.302 6.402 -3.625
16 HG1 THR 3 HG1 THR 3 -4.368 7.305 -3.651
17 HG21 THR 3 HG21 THR 3 -4.211 5.692 -2.118
18 HG22 THR 3 HG22 THR 3 -3.670 6.891 -0.906
19 HG23 THR 3 HG23 THR 3 -2.633 5.485 -1.274
20 H ARG 4 H ARG 4 0.720 7.714 -3.758
21 HA ARG 4 HA ARG 4 1.932 5.258 -2.963
22 HB2 ARG 4 HB2 ARG 4 3.514 7.745 -3.963
23 HB3 ARG 4 HB3 ARG 4 4.054 6.094 -4.075
24 HG2 ARG 4 HG2 ARG 4 1.760 7.417 -5.634
25 HG3 ARG 4 HG3 ARG 4 3.329 7.013 -6.252
26 HD2 ARG 4 HD2 ARG 4 2.857 4.511 -6.046
27 HD3 ARG 4 HD3 ARG 4 1.351 4.799 -5.226
28 HE ARG 4 HE ARG 4 1.925 5.154 -8.123
29 HH11 ARG 4 HH11 ARG 4 0.264 5.354 -9.472
30 HH12 ARG 4 HH12 ARG 4 -1.428 5.682 -8.845
31 HH21 ARG 4 HH21 ARG 4 -1.812 5.873 -6.774
32 HH22 ARG 4 HH22 ARG 4 -0.457 5.712 -5.547
33 H TYR 5 H TYR 5 2.679 8.521 -1.885
34 HA TYR 5 HA TYR 5 4.524 7.652 0.249
35 HB2 TYR 5 HB2 TYR 5 4.910 9.815 -0.959
36 HB3 TYR 5 HB3 TYR 5 3.514 10.443 -0.115
37 HD1 TYR 5 HD1 TYR 5 6.925 8.931 0.439
38 HD2 TYR 5 HD2 TYR 5 3.812 11.385 2.114
39 HE1 TYR 5 HE1 TYR 5 8.409 9.561 2.294
40 HE2 TYR 5 HE2 TYR 5 5.306 12.006 3.962
41 HH TYR 5 HH TYR 5 7.318 11.769 4.871
42 H ASN 6 H ASN 6 1.057 8.194 0.134
43 HA ASN 6 HA ASN 6 0.552 8.816 2.943
44 HB2 ASN 6 HB2 ASN 6 -1.401 7.488 0.964
45 HB3 ASN 6 HB3 ASN 6 -1.850 8.066 2.512
46 HD21 ASN 6 HD21 ASN 6 -1.360 11.676 1.252
47 HD22 ASN 6 HD22 ASN 6 -0.287 10.660 2.340
48 H LYS 7 H LYS 7 1.505 5.751 1.621
49 HA LYS 7 HA LYS 7 1.362 3.420 2.544
50 HB2 LYS 7 HB2 LYS 7 -0.187 4.410 4.888
51 HB3 LYS 7 HB3 LYS 7 0.843 3.013 4.693
52 HG2 LYS 7 HG2 LYS 7 1.856 5.936 4.814
53 HG3 LYS 7 HG3 LYS 7 1.666 4.931 6.222
54 HD2 LYS 7 HD2 LYS 7 3.474 4.265 3.851
55 HD3 LYS 7 HD3 LYS 7 4.036 5.201 5.214
56 HE2 LYS 7 HE2 LYS 7 2.932 2.329 5.500
57 HE3 LYS 7 HE3 LYS 7 4.639 2.694 5.252
58 HZ1 LYS 7 HZ1 LYS 7 3.031 3.619 7.550
59 HZ2 LYS 7 HZ2 LYS 7 4.653 3.940 7.307
60 HZ3 LYS 7 HZ3 LYS 7 4.172 2.398 7.562
61 H ASP 8 H ASP 8 -0.093 2.706 0.640
62 HA ASP 8 HA ASP 8 -2.900 3.542 0.752
63 HB2 ASP 8 HB2 ASP 8 -1.751 3.184 -1.382
64 HB3 ASP 8 HB3 ASP 8 -1.592 1.476 -0.946
65 HD2 ASP 8 HD2 ASP 8 -5.282 2.931 -1.883
66 H PHE 9 H PHE 9 -1.941 2.478 2.981
67 HA PHE 9 HA PHE 9 -2.211 1.636 4.711
68 HB2 PHE 9 HB2 PHE 9 -4.543 1.961 4.300
69 HB3 PHE 9 HB3 PHE 9 -4.713 0.345 3.660
70 HD1 PHE 9 HD1 PHE 9 -3.822 2.219 6.782
71 HD2 PHE 9 HD2 PHE 9 -5.388 -1.411 5.165
72 HE1 PHE 9 HE1 PHE 9 -4.452 1.427 9.129
73 HE2 PHE 9 HE2 PHE 9 -6.008 -2.178 7.519
74 HZ PHE 9 HZ PHE 9 -5.519 -0.738 9.416
75 H ILE 10 H ILE 10 -0.693 -0.040 2.351
76 HA ILE 10 HA ILE 10 -0.403 -2.553 3.874
77 HB ILE 10 HB ILE 10 0.170 -2.117 1.015
78 HG12 ILE 10 HG12 ILE 10 -2.324 -3.434 1.867
79 HG13 ILE 10 HG13 ILE 10 -2.386 -1.738 1.802
80 HG21 ILE 10 HG21 ILE 10 0.021 -4.596 0.846
81 HG22 ILE 10 HG22 ILE 10 -0.450 -4.719 2.557
82 HG23 ILE 10 HG23 ILE 10 1.183 -4.194 2.128
83 HD11 ILE 10 HD11 ILE 10 -1.636 -1.538 -0.499
84 HD12 ILE 10 HD12 ILE 10 -1.609 -3.320 -0.674
85 HD13 ILE 10 HD13 ILE 10 -3.156 -2.453 -0.356
86 H ASN 11 H ASN 11 1.244 -0.788 5.111
87 HA ASN 11 HA ASN 11 3.405 0.133 5.470
88 HB2 ASN 11 HB2 ASN 11 3.567 -2.319 5.665
89 HB3 ASN 11 HB3 ASN 11 4.236 -2.341 4.056
90 HD21 ASN 11 HD21 ASN 11 6.595 -1.032 7.189
91 HD22 ASN 11 HD22 ASN 11 4.765 -1.132 7.325
92 H ASN 12 H ASN 12 2.151 1.436 2.717
93 HA ASN 12 HA ASN 12 3.007 3.051 1.438
94 HB2 ASN 12 HB2 ASN 12 5.063 3.196 2.924
95 HB3 ASN 12 HB3 ASN 12 5.764 2.150 1.814
96 HD21 ASN 12 HD21 ASN 12 5.368 6.089 1.008
97 HD22 ASN 12 HD22 ASN 12 4.868 5.011 2.448
98 H LYS 13 H LYS 13 1.599 1.185 0.368
99 HA LYS 13 HA LYS 13 1.163 0.089 -1.638
100 HB2 LYS 13 HB2 LYS 13 3.716 1.315 -2.773
101 HB3 LYS 13 HB3 LYS 13 2.437 0.562 -3.704
102 HG2 LYS 13 HG2 LYS 13 2.140 3.119 -2.025
103 HG3 LYS 13 HG3 LYS 13 2.467 3.088 -3.745
104 HD2 LYS 13 HD2 LYS 13 -0.050 1.931 -2.426
105 HD3 LYS 13 HD3 LYS 13 0.065 3.553 -3.096
106 HE2 LYS 13 HE2 LYS 13 0.586 2.487 -5.400
107 HE3 LYS 13 HE3 LYS 13 0.298 0.899 -4.675
108 HZ1 LYS 13 HZ1 LYS 13 -1.673 3.097 -4.799
109 HZ2 LYS 13 HZ2 LYS 13 -1.943 1.588 -4.133
110 HZ3 LYS 13 HZ3 LYS 13 -1.667 1.716 -5.739
111 H HIS 14 H HIS 14 1.684 -1.638 -0.089
112 HA HIS 14 HA HIS 14 2.373 -3.865 0.280
113 HB2 HIS 14 HB2 HIS 14 1.453 -4.024 -2.166
114 HB3 HIS 14 HB3 HIS 14 3.131 -4.177 -2.655
115 HD2 HIS 14 HD2 HIS 14 2.235 -6.739 -3.444
116 HE1 HIS 14 HE1 HIS 14 2.073 -8.352 0.389
117 HE2 HIS 14 HE2 HIS 14 1.989 -9.013 -2.096
118 H LEU 15 H LEU 15 4.037 -2.402 1.429
119 HA LEU 15 HA LEU 15 6.222 -1.995 2.166
120 HB2 LEU 15 HB2 LEU 15 6.821 -4.766 0.920
121 HB3 LEU 15 HB3 LEU 15 7.853 -3.918 2.019
122 HG LEU 15 HG LEU 15 5.949 -4.081 3.850
123 HD11 LEU 15 HD11 LEU 15 3.976 -4.863 2.413
124 HD12 LEU 15 HD12 LEU 15 4.912 -6.207 1.753
125 HD13 LEU 15 HD13 LEU 15 4.430 -6.210 3.452
126 HD21 LEU 15 HD21 LEU 15 6.744 -6.497 4.370
127 HD22 LEU 15 HD22 LEU 15 8.100 -5.481 3.847
128 HD23 LEU 15 HD23 LEU 15 7.390 -6.647 2.732
129 H ASN 16 H ASN 16 5.583 -0.772 -0.332
130 HA ASN 16 HA ASN 16 6.541 0.276 -2.202
131 HB2 ASN 16 HB2 ASN 16 7.537 1.351 -0.311
132 HB3 ASN 16 HB3 ASN 16 8.931 0.369 -0.428
133 HD21 ASN 16 HD21 ASN 16 8.663 3.661 -2.640
134 HD22 ASN 16 HD22 ASN 16 7.494 2.873 -1.421
135 H GLU 17 H GLU 17 6.077 -1.864 -3.353
136 HA GLU 17 HA GLU 17 6.412 -3.819 -4.286
137 HB2 GLU 17 HB2 GLU 17 8.566 -2.176 -5.515
138 HB3 GLU 17 HB3 GLU 17 7.814 -3.626 -6.169
139 HG2 GLU 17 HG2 GLU 17 5.549 -2.573 -6.113
140 HG3 GLU 17 HG3 GLU 17 6.236 -1.121 -5.476
141 HE2 GLU 17 HE2 GLU 17 6.565 -2.045 -9.405
142 H HIS 18 H HIS 18 7.494 -4.217 -1.744
143 HA HIS 18 HA HIS 18 9.796 -6.045 -2.159
144 HB2 HIS 18 HB2 HIS 18 10.118 -4.147 -0.630
145 HB3 HIS 18 HB3 HIS 18 9.007 -4.921 0.470
146 HD2 HIS 18 HD2 HIS 18 11.453 -4.613 1.845
147 HE1 HIS 18 HE1 HIS 18 12.694 -8.451 0.803
148 HE2 HIS 18 HE2 HIS 18 13.140 -6.579 2.512
149 H ALA 19 H ALA 19 7.916 -6.395 0.339
150 HA ALA 19 HA ALA 19 6.291 -8.037 1.200
151 HB1 ALA 19 HB1 ALA 19 6.055 -9.267 -1.604
152 HB2 ALA 19 HB2 ALA 19 5.030 -7.971 -0.946
153 HB3 ALA 19 HB3 ALA 19 5.026 -9.579 -0.189
154 H HIS 20 H HIS 20 8.243 -8.467 2.356
155 HA HIS 20 HA HIS 20 10.052 -10.594 1.596
156 HB2 HIS 20 HB2 HIS 20 10.453 -8.501 3.126
157 HB3 HIS 20 HB3 HIS 20 9.841 -9.493 4.431
158 HD2 HIS 20 HD2 HIS 20 12.502 -8.792 5.078
159 HE1 HIS 20 HE1 HIS 20 14.285 -11.747 2.749
160 HE2 HIS 20 HE2 HIS 20 14.810 -10.061 4.622
161 HXT HIS 20 HXT HIS 20 7.602 -12.452 4.328
Start of MODEL 7
1 H1 SER 1 H1 SER 1 -12.356 4.038 -5.143
2 H2 SER 1 H2 SER 1 -11.634 2.840 -5.433
3 H3 SER 1 H3 SER 1 -12.449 3.278 -3.938
4 HA SER 1 HA SER 1 -10.058 4.567 -5.184
5 HB2 SER 1 HB2 SER 1 -12.337 5.724 -5.505
6 HB3 SER 1 HB3 SER 1 -12.225 6.069 -3.774
7 HG SER 1 HG SER 1 -10.285 6.731 -5.732
8 H ASP 2 H ASP 2 -9.733 2.565 -3.221
9 HA ASP 2 HA ASP 2 -8.854 1.974 -1.327
10 HB2 ASP 2 HB2 ASP 2 -7.370 4.664 -1.942
11 HB3 ASP 2 HB3 ASP 2 -6.816 3.521 -0.785
12 HD2 ASP 2 HD2 ASP 2 -6.202 2.890 -4.681
13 H THR 3 H THR 3 -11.114 2.847 -0.653
14 HA THR 3 HA THR 3 -12.628 4.066 0.711
15 HB THR 3 HB THR 3 -12.094 1.873 1.620
16 HG1 THR 3 HG1 THR 3 -12.997 2.293 3.620
17 HG21 THR 3 HG21 THR 3 -10.793 1.617 3.700
18 HG22 THR 3 HG22 THR 3 -9.746 2.167 2.379
19 HG23 THR 3 HG23 THR 3 -10.268 3.338 3.608
20 H ARG 4 H ARG 4 -10.110 5.808 0.280
21 HA ARG 4 HA ARG 4 -9.295 7.836 0.865
22 HB2 ARG 4 HB2 ARG 4 -12.139 8.416 1.997
23 HB3 ARG 4 HB3 ARG 4 -10.989 9.644 1.557
24 HG2 ARG 4 HG2 ARG 4 -12.419 7.732 -0.387
25 HG3 ARG 4 HG3 ARG 4 -12.843 9.381 -0.049
26 HD2 ARG 4 HD2 ARG 4 -10.504 10.153 -0.980
27 HD3 ARG 4 HD3 ARG 4 -10.175 8.490 -1.442
28 HE ARG 4 HE ARG 4 -12.730 9.097 -2.538
29 HH11 ARG 4 HH11 ARG 4 -9.404 10.266 -2.942
30 HH12 ARG 4 HH12 ARG 4 -9.744 10.775 -4.672
31 HH21 ARG 4 HH21 ARG 4 -13.028 9.740 -4.567
32 HH22 ARG 4 HH22 ARG 4 -11.659 10.496 -5.528
33 H TYR 5 H TYR 5 -8.928 5.820 2.864
34 HA TYR 5 HA TYR 5 -7.725 7.445 4.900
35 HB2 TYR 5 HB2 TYR 5 -10.244 7.436 5.656
36 HB3 TYR 5 HB3 TYR 5 -9.953 5.769 6.029
37 HD1 TYR 5 HD1 TYR 5 -8.573 9.230 6.729
38 HD2 TYR 5 HD2 TYR 5 -9.211 5.271 8.291
39 HE1 TYR 5 HE1 TYR 5 -7.768 9.960 8.934
40 HE2 TYR 5 HE2 TYR 5 -8.396 6.011 10.485
41 HH TYR 5 HH TYR 5 -7.606 7.702 11.688
42 H ASN 6 H ASN 6 -7.977 4.207 3.535
43 HA ASN 6 HA ASN 6 -5.689 3.535 5.201
44 HB2 ASN 6 HB2 ASN 6 -7.805 1.381 5.513
45 HB3 ASN 6 HB3 ASN 6 -6.212 1.463 6.231
46 HD21 ASN 6 HD21 ASN 6 -7.258 3.499 9.023
47 HD22 ASN 6 HD22 ASN 6 -5.840 3.015 7.960
48 H LYS 7 H LYS 7 -7.575 2.454 2.401
49 HA LYS 7 HA LYS 7 -5.580 0.296 2.025
50 HB2 LYS 7 HB2 LYS 7 -7.161 1.175 -0.404
51 HB3 LYS 7 HB3 LYS 7 -6.409 -0.345 -0.093
52 HG2 LYS 7 HG2 LYS 7 -9.048 0.708 0.976
53 HG3 LYS 7 HG3 LYS 7 -8.777 -0.680 -0.031
54 HD2 LYS 7 HD2 LYS 7 -8.062 -0.477 2.965
55 HD3 LYS 7 HD3 LYS 7 -9.483 -1.247 2.283
56 HE2 LYS 7 HE2 LYS 7 -7.975 -2.922 1.060
57 HE3 LYS 7 HE3 LYS 7 -6.574 -2.177 1.846
58 HZ1 LYS 7 HZ1 LYS 7 -7.345 -4.082 3.053
59 HZ2 LYS 7 HZ2 LYS 7 -7.559 -2.717 3.993
60 HZ3 LYS 7 HZ3 LYS 7 -8.857 -3.407 3.277
61 H ASP 8 H ASP 8 -5.530 3.689 0.981
62 HA ASP 8 HA ASP 8 -3.043 3.267 -0.667
63 HB2 ASP 8 HB2 ASP 8 -4.537 5.338 -0.836
64 HB3 ASP 8 HB3 ASP 8 -3.905 5.783 0.752
65 HD2 ASP 8 HD2 ASP 8 -1.977 6.530 0.919
66 H PHE 9 H PHE 9 -3.746 3.458 2.754
67 HA PHE 9 HA PHE 9 -1.002 3.410 3.685
68 HB2 PHE 9 HB2 PHE 9 -3.580 3.249 5.161
69 HB3 PHE 9 HB3 PHE 9 -2.032 3.300 5.900
70 HD1 PHE 9 HD1 PHE 9 -4.515 5.305 4.072
71 HD2 PHE 9 HD2 PHE 9 -0.684 5.352 5.959
72 HE1 PHE 9 HE1 PHE 9 -4.554 7.855 4.109
73 HE2 PHE 9 HE2 PHE 9 -0.742 7.906 5.977
74 HZ PHE 9 HZ PHE 9 -2.669 9.066 5.054
75 H ILE 10 H ILE 10 -2.433 0.710 2.027
76 HA ILE 10 HA ILE 10 -1.986 -1.341 3.886
77 HB ILE 10 HB ILE 10 -1.641 -1.608 0.946
78 HG12 ILE 10 HG12 ILE 10 -4.100 -2.467 2.388
79 HG13 ILE 10 HG13 ILE 10 -3.940 -0.794 1.954
80 HG21 ILE 10 HG21 ILE 10 -2.130 -4.080 1.291
81 HG22 ILE 10 HG22 ILE 10 -2.137 -3.817 3.050
82 HG23 ILE 10 HG23 ILE 10 -0.644 -3.608 2.112
83 HD11 ILE 10 HD11 ILE 10 -5.135 -2.052 0.135
84 HD12 ILE 10 HD12 ILE 10 -3.622 -1.318 -0.449
85 HD13 ILE 10 HD13 ILE 10 -3.694 -3.066 -0.115
86 H ASN 11 H ASN 11 -0.310 -0.354 4.699
87 HA ASN 11 HA ASN 11 2.040 -0.024 5.489
88 HB2 ASN 11 HB2 ASN 11 1.624 -2.438 5.451
89 HB3 ASN 11 HB3 ASN 11 2.446 -2.505 3.910
90 HD21 ASN 11 HD21 ASN 11 4.678 -2.155 7.366
91 HD22 ASN 11 HD22 ASN 11 2.852 -1.958 7.350
92 H ASN 12 H ASN 12 1.206 1.400 2.615
93 HA ASN 12 HA ASN 12 2.235 2.825 1.254
94 HB2 ASN 12 HB2 ASN 12 3.458 3.630 3.121
95 HB3 ASN 12 HB3 ASN 12 4.678 2.476 2.875
96 HD21 ASN 12 HD21 ASN 12 4.794 5.978 0.975
97 HD22 ASN 12 HD22 ASN 12 3.543 5.218 2.126
98 H LYS 13 H LYS 13 1.464 0.807 0.104
99 HA LYS 13 HA LYS 13 1.635 -0.618 -1.705
100 HB2 LYS 13 HB2 LYS 13 4.117 0.993 -2.469
101 HB3 LYS 13 HB3 LYS 13 3.298 -0.133 -3.527
102 HG2 LYS 13 HG2 LYS 13 2.108 2.477 -2.430
103 HG3 LYS 13 HG3 LYS 13 2.753 2.235 -4.036
104 HD2 LYS 13 HD2 LYS 13 0.246 0.866 -2.884
105 HD3 LYS 13 HD3 LYS 13 0.245 2.240 -3.960
106 HE2 LYS 13 HE2 LYS 13 1.278 -0.580 -4.719
107 HE3 LYS 13 HE3 LYS 13 -0.316 0.059 -5.092
108 HZ1 LYS 13 HZ1 LYS 13 2.220 1.204 -6.078
109 HZ2 LYS 13 HZ2 LYS 13 0.690 1.776 -6.433
110 HZ3 LYS 13 HZ3 LYS 13 1.129 0.291 -6.958
111 H HIS 14 H HIS 14 2.300 -1.851 0.476
112 HA HIS 14 HA HIS 14 3.378 -3.732 1.396
113 HB2 HIS 14 HB2 HIS 14 3.682 -4.571 -1.543
114 HB3 HIS 14 HB3 HIS 14 4.008 -5.615 -0.178
115 HD2 HIS 14 HD2 HIS 14 1.082 -4.177 -2.215
116 HE1 HIS 14 HE1 HIS 14 -0.638 -6.648 0.657
117 HE2 HIS 14 HE2 HIS 14 -1.194 -5.328 -1.480
118 H LEU 15 H LEU 15 4.884 -1.995 2.067
119 HA LEU 15 HA LEU 15 6.999 -1.140 2.505
120 HB2 LEU 15 HB2 LEU 15 8.077 -3.896 1.639
121 HB3 LEU 15 HB3 LEU 15 8.928 -2.677 2.546
122 HG LEU 15 HG LEU 15 7.211 -2.974 4.497
123 HD11 LEU 15 HD11 LEU 15 5.380 -4.353 3.300
124 HD12 LEU 15 HD12 LEU 15 6.559 -5.577 2.817
125 HD13 LEU 15 HD13 LEU 15 6.129 -5.376 4.519
126 HD21 LEU 15 HD21 LEU 15 9.068 -5.362 3.608
127 HD22 LEU 15 HD22 LEU 15 8.513 -5.083 5.266
128 HD23 LEU 15 HD23 LEU 15 9.600 -3.924 4.487
129 H ASN 16 H ASN 16 5.980 -0.328 0.014
130 HA ASN 16 HA ASN 16 6.549 0.644 -1.991
131 HB2 ASN 16 HB2 ASN 16 7.662 1.977 -0.331
132 HB3 ASN 16 HB3 ASN 16 9.137 1.172 -0.629
133 HD21 ASN 16 HD21 ASN 16 8.056 4.242 -2.918
134 HD22 ASN 16 HD22 ASN 16 7.223 3.392 -1.482
135 H GLU 17 H GLU 17 6.201 -1.602 -2.925
136 HA GLU 17 HA GLU 17 6.674 -3.537 -3.869
137 HB2 GLU 17 HB2 GLU 17 8.280 -1.655 -5.511
138 HB3 GLU 17 HB3 GLU 17 7.672 -3.242 -5.967
139 HG2 GLU 17 HG2 GLU 17 5.307 -2.546 -5.518
140 HG3 GLU 17 HG3 GLU 17 5.857 -0.970 -5.077
141 HE2 GLU 17 HE2 GLU 17 5.613 -2.088 -8.961
142 H HIS 18 H HIS 18 7.713 -4.424 -1.922
143 HA HIS 18 HA HIS 18 9.304 -5.586 -0.724
144 HB2 HIS 18 HB2 HIS 18 8.774 -6.960 -2.736
145 HB3 HIS 18 HB3 HIS 18 10.235 -6.389 -3.511
146 HD2 HIS 18 HD2 HIS 18 10.388 -9.210 -3.443
147 HE1 HIS 18 HE1 HIS 18 11.997 -9.384 0.397
148 HE2 HIS 18 HE2 HIS 18 11.670 -10.813 -1.721
149 H ALA 19 H ALA 19 10.260 -3.826 0.273
150 HA ALA 19 HA ALA 19 13.135 -3.579 -0.063
151 HB1 ALA 19 HB1 ALA 19 13.301 -1.090 -0.480
152 HB2 ALA 19 HB2 ALA 19 12.580 -1.932 -1.864
153 HB3 ALA 19 HB3 ALA 19 11.542 -1.008 -0.752
154 H HIS 20 H HIS 20 13.113 -4.260 2.051
155 HA HIS 20 HA HIS 20 11.652 -2.860 4.159
156 HB2 HIS 20 HB2 HIS 20 12.145 -5.366 4.075
157 HB3 HIS 20 HB3 HIS 20 13.785 -5.010 4.574
158 HD2 HIS 20 HD2 HIS 20 12.664 -6.725 6.522
159 HE1 HIS 20 HE1 HIS 20 10.858 -3.661 8.690
160 HE2 HIS 20 HE2 HIS 20 11.539 -6.137 8.878
161 HXT HIS 20 HXT HIS 20 15.559 -1.704 4.722
Start of MODEL 8
1 H1 SER 1 H1 SER 1 -12.809 -2.741 1.317
2 H2 SER 1 H2 SER 1 -14.206 -2.955 1.105
3 H3 SER 1 H3 SER 1 -13.207 -3.560 2.417
4 HA SER 1 HA SER 1 -13.912 -0.724 1.771
5 HB2 SER 1 HB2 SER 1 -14.985 -1.784 3.816
6 HB3 SER 1 HB3 SER 1 -13.352 -1.811 4.499
7 HG SER 1 HG SER 1 -14.712 0.473 3.514
8 H ASP 2 H ASP 2 -11.670 -1.952 0.574
9 HA ASP 2 HA ASP 2 -9.556 -0.128 1.525
10 HB2 ASP 2 HB2 ASP 2 -9.342 -3.202 1.077
11 HB3 ASP 2 HB3 ASP 2 -7.969 -2.248 0.797
12 HD2 ASP 2 HD2 ASP 2 -7.540 -0.666 2.549
13 H THR 3 H THR 3 -11.132 -0.571 -1.033
14 HA THR 3 HA THR 3 -10.251 -1.393 -3.448
15 HB THR 3 HB THR 3 -12.426 -0.552 -2.684
16 HG1 THR 3 HG1 THR 3 -11.360 0.989 -4.775
17 HG21 THR 3 HG21 THR 3 -11.273 2.326 -2.689
18 HG22 THR 3 HG22 THR 3 -11.710 1.421 -1.240
19 HG23 THR 3 HG23 THR 3 -12.965 1.846 -2.424
20 H ARG 4 H ARG 4 -10.263 1.591 -4.056
21 HA ARG 4 HA ARG 4 -7.423 1.862 -4.965
22 HB2 ARG 4 HB2 ARG 4 -9.962 3.531 -5.678
23 HB3 ARG 4 HB3 ARG 4 -8.363 3.899 -6.259
24 HG2 ARG 4 HG2 ARG 4 -9.199 2.798 -8.043
25 HG3 ARG 4 HG3 ARG 4 -8.244 1.538 -7.288
26 HD2 ARG 4 HD2 ARG 4 -10.362 0.437 -6.366
27 HD3 ARG 4 HD3 ARG 4 -11.355 1.777 -6.915
28 HE ARG 4 HE ARG 4 -9.911 0.752 -9.189
29 HH11 ARG 4 HH11 ARG 4 -10.842 -0.558 -10.620
30 HH12 ARG 4 HH12 ARG 4 -12.343 -1.518 -10.184
31 HH21 ARG 4 HH21 ARG 4 -13.215 -1.375 -8.261
32 HH22 ARG 4 HH22 ARG 4 -12.489 -0.283 -6.978
33 H TYR 5 H TYR 5 -9.816 3.537 -3.025
34 HA TYR 5 HA TYR 5 -8.267 5.904 -2.375
35 HB2 TYR 5 HB2 TYR 5 -10.731 5.942 -2.134
36 HB3 TYR 5 HB3 TYR 5 -10.568 4.862 -0.767
37 HD1 TYR 5 HD1 TYR 5 -9.727 8.311 -2.000
38 HD2 TYR 5 HD2 TYR 5 -10.066 5.761 1.452
39 HE1 TYR 5 HE1 TYR 5 -9.501 10.263 -0.525
40 HE2 TYR 5 HE2 TYR 5 -9.839 7.721 2.913
41 HH TYR 5 HH TYR 5 -9.427 10.999 1.569
42 H ASN 6 H ASN 6 -8.526 2.772 -0.633
43 HA ASN 6 HA ASN 6 -6.739 3.848 1.451
44 HB2 ASN 6 HB2 ASN 6 -7.724 1.014 1.625
45 HB3 ASN 6 HB3 ASN 6 -6.863 1.927 2.821
46 HD21 ASN 6 HD21 ASN 6 -9.762 3.692 4.032
47 HD22 ASN 6 HD22 ASN 6 -7.930 3.601 3.982
48 H LYS 7 H LYS 7 -6.200 1.781 -1.379
49 HA LYS 7 HA LYS 7 -3.729 0.569 -0.570
50 HB2 LYS 7 HB2 LYS 7 -3.127 0.039 -2.742
51 HB3 LYS 7 HB3 LYS 7 -4.748 -0.422 -2.299
52 HG2 LYS 7 HG2 LYS 7 -4.645 0.426 -4.616
53 HG3 LYS 7 HG3 LYS 7 -5.759 1.335 -3.593
54 HD2 LYS 7 HD2 LYS 7 -4.520 2.876 -4.920
55 HD3 LYS 7 HD3 LYS 7 -4.119 3.103 -3.222
56 HE2 LYS 7 HE2 LYS 7 -1.936 2.129 -3.422
57 HE3 LYS 7 HE3 LYS 7 -2.312 1.321 -4.920
58 HZ1 LYS 7 HZ1 LYS 7 -2.389 3.526 -6.000
59 HZ2 LYS 7 HZ2 LYS 7 -0.914 3.292 -5.248
60 HZ3 LYS 7 HZ3 LYS 7 -2.021 4.270 -4.549
61 H ASP 8 H ASP 8 -3.869 3.927 -1.236
62 HA ASP 8 HA ASP 8 -0.955 4.283 -1.288
63 HB2 ASP 8 HB2 ASP 8 -2.570 6.047 -2.001
64 HB3 ASP 8 HB3 ASP 8 -2.988 6.257 -0.299
65 HD2 ASP 8 HD2 ASP 8 0.485 7.671 -1.839
66 H PHE 9 H PHE 9 -3.319 4.294 1.336
67 HA PHE 9 HA PHE 9 -1.445 4.338 3.542
68 HB2 PHE 9 HB2 PHE 9 -3.868 5.232 3.552
69 HB3 PHE 9 HB3 PHE 9 -4.327 3.567 3.788
70 HD1 PHE 9 HD1 PHE 9 -2.340 6.351 5.260
71 HD2 PHE 9 HD2 PHE 9 -4.258 2.604 5.988
72 HE1 PHE 9 HE1 PHE 9 -2.019 6.658 7.775
73 HE2 PHE 9 HE2 PHE 9 -3.925 2.937 8.497
74 HZ PHE 9 HZ PHE 9 -2.819 4.945 9.302
75 H ILE 10 H ILE 10 -3.012 1.450 1.933
76 HA ILE 10 HA ILE 10 -2.189 -0.468 3.737
77 HB ILE 10 HB ILE 10 -2.678 -0.792 0.844
78 HG12 ILE 10 HG12 ILE 10 -4.523 -1.499 3.107
79 HG13 ILE 10 HG13 ILE 10 -4.538 0.122 2.447
80 HG21 ILE 10 HG21 ILE 10 -2.515 -3.014 2.973
81 HG22 ILE 10 HG22 ILE 10 -3.100 -3.242 1.306
82 HG23 ILE 10 HG23 ILE 10 -1.410 -2.819 1.593
83 HD11 ILE 10 HD11 ILE 10 -6.235 -0.824 1.221
84 HD12 ILE 10 HD12 ILE 10 -5.434 -2.426 1.080
85 HD13 ILE 10 HD13 ILE 10 -4.897 -1.051 0.090
86 H ASN 11 H ASN 11 -0.581 0.112 4.316
87 HA ASN 11 HA ASN 11 1.768 0.086 5.147
88 HB2 ASN 11 HB2 ASN 11 1.053 -2.252 4.825
89 HB3 ASN 11 HB3 ASN 11 1.935 -2.240 3.318
90 HD21 ASN 11 HD21 ASN 11 3.994 -2.527 6.887
91 HD22 ASN 11 HD22 ASN 11 2.203 -2.128 6.813
92 H ASN 12 H ASN 12 1.214 1.912 2.509
93 HA ASN 12 HA ASN 12 2.446 3.256 1.189
94 HB2 ASN 12 HB2 ASN 12 3.678 3.787 3.156
95 HB3 ASN 12 HB3 ASN 12 4.760 2.508 2.877
96 HD21 ASN 12 HD21 ASN 12 5.393 6.079 1.227
97 HD22 ASN 12 HD22 ASN 12 4.004 5.410 2.274
98 H LYS 13 H LYS 13 1.486 1.317 -0.106
99 HA LYS 13 HA LYS 13 1.662 -0.080 -1.957
100 HB2 LYS 13 HB2 LYS 13 4.339 1.340 -2.424
101 HB3 LYS 13 HB3 LYS 13 3.600 0.267 -3.584
102 HG2 LYS 13 HG2 LYS 13 2.356 2.894 -2.581
103 HG3 LYS 13 HG3 LYS 13 3.239 2.702 -4.079
104 HD2 LYS 13 HD2 LYS 13 0.605 1.236 -3.402
105 HD3 LYS 13 HD3 LYS 13 0.731 2.732 -4.306
106 HE2 LYS 13 HE2 LYS 13 2.151 1.554 -6.085
107 HE3 LYS 13 HE3 LYS 13 1.982 0.035 -5.197
108 HZ1 LYS 13 HZ1 LYS 13 -0.399 0.175 -5.518
109 HZ2 LYS 13 HZ2 LYS 13 0.403 0.222 -6.984
110 HZ3 LYS 13 HZ3 LYS 13 -0.236 1.599 -6.378
111 H HIS 14 H HIS 14 2.082 -1.406 0.318
112 HA HIS 14 HA HIS 14 2.918 -3.417 1.222
113 HB2 HIS 14 HB2 HIS 14 1.855 -4.244 -0.976
114 HB3 HIS 14 HB3 HIS 14 3.474 -4.330 -1.653
115 HD2 HIS 14 HD2 HIS 14 1.953 -5.379 1.857
116 HE1 HIS 14 HE1 HIS 14 4.203 -8.605 0.502
117 HE2 HIS 14 HE2 HIS 14 2.762 -7.827 2.486
118 H LEU 15 H LEU 15 4.605 -1.819 1.983
119 HA LEU 15 HA LEU 15 6.784 -1.213 2.502
120 HB2 LEU 15 HB2 LEU 15 7.654 -4.006 1.541
121 HB3 LEU 15 HB3 LEU 15 8.541 -2.903 2.556
122 HG LEU 15 HG LEU 15 6.654 -3.191 4.378
123 HD11 LEU 15 HD11 LEU 15 4.883 -4.460 2.974
124 HD12 LEU 15 HD12 LEU 15 6.061 -5.697 2.530
125 HD13 LEU 15 HD13 LEU 15 5.501 -5.558 4.201
126 HD21 LEU 15 HD21 LEU 15 9.012 -4.221 4.498
127 HD22 LEU 15 HD22 LEU 15 8.496 -5.599 3.516
128 HD23 LEU 15 HD23 LEU 15 7.829 -5.373 5.141
129 H ASN 16 H ASN 16 5.898 -0.216 0.025
130 HA ASN 16 HA ASN 16 6.601 0.747 -1.951
131 HB2 ASN 16 HB2 ASN 16 7.818 1.908 -0.201
132 HB3 ASN 16 HB3 ASN 16 9.203 0.970 -0.537
133 HD21 ASN 16 HD21 ASN 16 8.446 4.236 -2.673
134 HD22 ASN 16 HD22 ASN 16 7.511 3.397 -1.296
135 H GLU 17 H GLU 17 6.086 -1.478 -2.900
136 HA GLU 17 HA GLU 17 6.407 -3.485 -3.767
137 HB2 GLU 17 HB2 GLU 17 8.087 -1.710 -5.464
138 HB3 GLU 17 HB3 GLU 17 7.398 -3.268 -5.904
139 HG2 GLU 17 HG2 GLU 17 5.075 -2.452 -5.430
140 HG3 GLU 17 HG3 GLU 17 5.706 -0.903 -4.995
141 HE2 GLU 17 HE2 GLU 17 5.363 -2.008 -8.875
142 H HIS 18 H HIS 18 7.397 -4.532 -1.915
143 HA HIS 18 HA HIS 18 8.844 -5.835 -0.778
144 HB2 HIS 18 HB2 HIS 18 8.583 -6.976 -2.938
145 HB3 HIS 18 HB3 HIS 18 10.090 -6.300 -3.508
146 HD2 HIS 18 HD2 HIS 18 10.316 -9.110 -3.724
147 HE1 HIS 18 HE1 HIS 18 11.606 -9.655 0.201
148 HE2 HIS 18 HE2 HIS 18 11.501 -10.858 -2.074
149 H ALA 19 H ALA 19 9.825 -4.687 0.651
150 HA ALA 19 HA ALA 19 11.609 -3.943 1.939
151 HB1 ALA 19 HB1 ALA 19 13.963 -3.945 1.294
152 HB2 ALA 19 HB2 ALA 19 13.561 -4.219 -0.415
153 HB3 ALA 19 HB3 ALA 19 13.192 -5.467 0.802
154 H HIS 20 H HIS 20 11.054 -1.962 2.485
155 HA HIS 20 HA HIS 20 11.024 0.324 0.675
156 HB2 HIS 20 HB2 HIS 20 9.413 -0.120 2.601
157 HB3 HIS 20 HB3 HIS 20 10.674 0.357 3.723
158 HD2 HIS 20 HD2 HIS 20 8.435 2.032 4.172
159 HE1 HIS 20 HE1 HIS 20 9.476 4.786 1.228
160 HE2 HIS 20 HE2 HIS 20 7.957 4.509 3.287
161 HXT HIS 20 HXT HIS 20 14.308 1.653 1.227
Start of MODEL 9
1 H1 SER 1 H1 SER 1 -4.763 -4.235 -2.079
2 H2 SER 1 H2 SER 1 -3.536 -3.850 -2.700
3 H3 SER 1 H3 SER 1 -3.974 -5.427 -2.059
4 HA SER 1 HA SER 1 -5.077 -4.043 -4.461
5 HB2 SER 1 HB2 SER 1 -3.882 -6.239 -4.758
6 HB3 SER 1 HB3 SER 1 -5.222 -6.961 -3.844
7 HG SER 1 HG SER 1 -5.434 -5.433 -6.223
8 H ASP 2 H ASP 2 -5.998 -3.392 -1.836
9 HA ASP 2 HA ASP 2 -8.862 -3.314 -2.320
10 HB2 ASP 2 HB2 ASP 2 -8.552 -5.737 -1.200
11 HB3 ASP 2 HB3 ASP 2 -8.047 -4.898 0.238
12 HD2 ASP 2 HD2 ASP 2 -9.788 -6.433 0.604
13 H THR 3 H THR 3 -7.750 -1.236 -2.369
14 HA THR 3 HA THR 3 -6.662 0.172 -0.223
15 HB THR 3 HB THR 3 -6.820 0.998 -2.600
16 HG1 THR 3 HG1 THR 3 -6.782 3.137 -1.922
17 HG21 THR 3 HG21 THR 3 -9.375 0.964 -2.812
18 HG22 THR 3 HG22 THR 3 -9.420 2.344 -1.682
19 HG23 THR 3 HG23 THR 3 -8.598 2.528 -3.253
20 H ARG 4 H ARG 4 -10.178 -0.041 -0.677
21 HA ARG 4 HA ARG 4 -10.657 1.723 1.501
22 HB2 ARG 4 HB2 ARG 4 -12.722 -0.435 0.561
23 HB3 ARG 4 HB3 ARG 4 -13.135 1.033 1.406
24 HG2 ARG 4 HG2 ARG 4 -12.152 0.762 -1.494
25 HG3 ARG 4 HG3 ARG 4 -13.773 1.095 -0.968
26 HD2 ARG 4 HD2 ARG 4 -13.011 3.384 0.010
27 HD3 ARG 4 HD3 ARG 4 -11.363 3.048 -0.492
28 HE ARG 4 HE ARG 4 -13.146 2.747 -2.769
29 HH11 ARG 4 HH11 ARG 4 -11.760 6.482 -2.132
30 HH12 ARG 4 HH12 ARG 4 -11.666 5.269 -0.759
31 HH21 ARG 4 HH21 ARG 4 -13.208 4.243 -4.311
32 HH22 ARG 4 HH22 ARG 4 -12.575 5.938 -4.006
33 H TYR 5 H TYR 5 -10.544 -1.792 1.518
34 HA TYR 5 HA TYR 5 -11.295 -2.021 4.356
35 HB2 TYR 5 HB2 TYR 5 -11.547 -3.975 2.793
36 HB3 TYR 5 HB3 TYR 5 -9.803 -4.117 2.840
37 HD1 TYR 5 HD1 TYR 5 -9.023 -5.806 4.373
38 HD2 TYR 5 HD2 TYR 5 -12.732 -3.818 5.262
39 HE1 TYR 5 HE1 TYR 5 -9.311 -7.222 6.351
40 HE2 TYR 5 HE2 TYR 5 -13.017 -5.251 7.234
41 HH TYR 5 HH TYR 5 -12.167 -6.893 8.464
42 H ASN 6 H ASN 6 -8.497 -1.038 2.783
43 HA ASN 6 HA ASN 6 -6.911 0.385 3.567
44 HB2 ASN 6 HB2 ASN 6 -6.832 -0.957 6.350
45 HB3 ASN 6 HB3 ASN 6 -5.824 0.376 5.859
46 HD21 ASN 6 HD21 ASN 6 -8.434 2.867 6.175
47 HD22 ASN 6 HD22 ASN 6 -6.873 2.447 5.308
48 H LYS 7 H LYS 7 -6.692 -2.277 2.277
49 HA LYS 7 HA LYS 7 -3.931 -3.006 2.764
50 HB2 LYS 7 HB2 LYS 7 -5.807 -3.682 0.417
51 HB3 LYS 7 HB3 LYS 7 -4.173 -4.266 0.502
52 HG2 LYS 7 HG2 LYS 7 -5.754 -5.965 1.198
53 HG3 LYS 7 HG3 LYS 7 -4.582 -5.634 2.453
54 HD2 LYS 7 HD2 LYS 7 -7.257 -4.206 2.645
55 HD3 LYS 7 HD3 LYS 7 -7.267 -5.937 2.865
56 HE2 LYS 7 HE2 LYS 7 -5.425 -4.089 4.528
57 HE3 LYS 7 HE3 LYS 7 -7.068 -4.492 5.006
58 HZ1 LYS 7 HZ1 LYS 7 -4.909 -6.457 4.571
59 HZ2 LYS 7 HZ2 LYS 7 -5.509 -5.948 6.046
60 HZ3 LYS 7 HZ3 LYS 7 -6.469 -6.818 5.049
61 H ASP 8 H ASP 8 -5.195 -0.293 0.821
62 HA ASP 8 HA ASP 8 -2.626 -0.141 -0.807
63 HB2 ASP 8 HB2 ASP 8 -4.756 1.045 -1.468
64 HB3 ASP 8 HB3 ASP 8 -4.441 2.148 -0.121
65 HD2 ASP 8 HD2 ASP 8 -2.628 2.497 -3.675
66 H PHE 9 H PHE 9 -3.501 0.589 2.417
67 HA PHE 9 HA PHE 9 -0.982 1.927 3.107
68 HB2 PHE 9 HB2 PHE 9 -3.353 2.497 4.059
69 HB3 PHE 9 HB3 PHE 9 -3.080 1.104 5.075
70 HD1 PHE 9 HD1 PHE 9 -1.922 1.412 7.136
71 HD2 PHE 9 HD2 PHE 9 -1.544 4.363 4.069
72 HE1 PHE 9 HE1 PHE 9 -0.670 2.944 8.744
73 HE2 PHE 9 HE2 PHE 9 -0.293 5.876 5.701
74 HZ PHE 9 HZ PHE 9 0.101 5.117 7.975
75 H ILE 10 H ILE 10 -1.242 -1.466 2.384
76 HA ILE 10 HA ILE 10 -0.027 -2.614 4.593
77 HB ILE 10 HB ILE 10 0.373 -3.430 1.758
78 HG12 ILE 10 HG12 ILE 10 -1.424 -4.833 3.680
79 HG13 ILE 10 HG13 ILE 10 -2.013 -3.422 2.858
80 HG21 ILE 10 HG21 ILE 10 1.032 -5.719 2.639
81 HG22 ILE 10 HG22 ILE 10 2.184 -4.493 3.161
82 HG23 ILE 10 HG23 ILE 10 0.960 -5.085 4.301
83 HD11 ILE 10 HD11 ILE 10 -1.536 -4.399 0.625
84 HD12 ILE 10 HD12 ILE 10 -2.601 -5.474 1.562
85 HD13 ILE 10 HD13 ILE 10 -0.881 -5.874 1.379
86 H ASN 11 H ASN 11 1.144 -0.987 5.060
87 HA ASN 11 HA ASN 11 3.187 0.368 5.575
88 HB2 ASN 11 HB2 ASN 11 3.778 -1.961 5.970
89 HB3 ASN 11 HB3 ASN 11 4.507 -2.008 4.382
90 HD21 ASN 11 HD21 ASN 11 6.535 -0.160 7.469
91 HD22 ASN 11 HD22 ASN 11 4.775 -0.665 7.614
92 H ASN 12 H ASN 12 1.785 0.839 2.642
93 HA ASN 12 HA ASN 12 2.025 2.588 1.290
94 HB2 ASN 12 HB2 ASN 12 3.441 3.826 2.741
95 HB3 ASN 12 HB3 ASN 12 4.794 2.962 2.196
96 HD21 ASN 12 HD21 ASN 12 3.560 6.212 0.247
97 HD22 ASN 12 HD22 ASN 12 2.872 5.294 1.714
98 H LYS 13 H LYS 13 1.464 0.551 0.306
99 HA LYS 13 HA LYS 13 1.377 -0.751 -1.564
100 HB2 LYS 13 HB2 LYS 13 3.623 0.935 -2.744
101 HB3 LYS 13 HB3 LYS 13 2.622 -0.198 -3.634
102 HG2 LYS 13 HG2 LYS 13 1.657 2.378 -2.261
103 HG3 LYS 13 HG3 LYS 13 1.944 2.175 -3.974
104 HD2 LYS 13 HD2 LYS 13 -0.254 0.796 -2.316
105 HD3 LYS 13 HD3 LYS 13 -0.476 2.159 -3.385
106 HE2 LYS 13 HE2 LYS 13 0.361 -0.674 -4.318
107 HE3 LYS 13 HE3 LYS 13 -1.280 -0.037 -4.337
108 HZ1 LYS 13 HZ1 LYS 13 -0.241 0.181 -6.470
109 HZ2 LYS 13 HZ2 LYS 13 0.986 1.130 -5.850
110 HZ3 LYS 13 HZ3 LYS 13 -0.543 1.705 -5.856
111 H HIS 14 H HIS 14 2.026 -2.221 0.073
112 HA HIS 14 HA HIS 14 3.117 -4.191 0.777
113 HB2 HIS 14 HB2 HIS 14 3.903 -4.494 -2.175
114 HB3 HIS 14 HB3 HIS 14 4.010 -5.750 -0.965
115 HD2 HIS 14 HD2 HIS 14 1.540 -4.146 -3.373
116 HE1 HIS 14 HE1 HIS 14 -0.718 -6.846 -1.156
117 HE2 HIS 14 HE2 HIS 14 -0.817 -5.356 -3.250
118 H LEU 15 H LEU 15 4.421 -2.383 1.845
119 HA LEU 15 HA LEU 15 6.430 -1.485 2.616
120 HB2 LEU 15 HB2 LEU 15 7.636 -4.195 1.754
121 HB3 LEU 15 HB3 LEU 15 8.388 -3.030 2.799
122 HG LEU 15 HG LEU 15 6.474 -3.378 4.539
123 HD11 LEU 15 HD11 LEU 15 5.332 -5.743 4.333
124 HD12 LEU 15 HD12 LEU 15 5.909 -5.859 2.667
125 HD13 LEU 15 HD13 LEU 15 4.732 -4.620 3.118
126 HD21 LEU 15 HD21 LEU 15 8.839 -4.412 4.716
127 HD22 LEU 15 HD22 LEU 15 7.638 -5.555 5.337
128 HD23 LEU 15 HD23 LEU 15 8.339 -5.791 3.731
129 H ASN 16 H ASN 16 5.755 -0.532 0.076
130 HA ASN 16 HA ASN 16 6.579 0.583 -1.771
131 HB2 ASN 16 HB2 ASN 16 7.436 1.814 0.098
132 HB3 ASN 16 HB3 ASN 16 8.948 1.026 -0.031
133 HD21 ASN 16 HD21 ASN 16 8.191 4.224 -2.269
134 HD22 ASN 16 HD22 ASN 16 7.162 3.296 -1.023
135 H GLU 17 H GLU 17 6.378 -1.575 -2.921
136 HA GLU 17 HA GLU 17 6.982 -3.445 -3.919
137 HB2 GLU 17 HB2 GLU 17 8.837 -1.478 -5.148
138 HB3 GLU 17 HB3 GLU 17 8.298 -3.018 -5.808
139 HG2 GLU 17 HG2 GLU 17 5.900 -2.316 -5.686
140 HG3 GLU 17 HG3 GLU 17 6.379 -0.783 -5.050
141 HE2 GLU 17 HE2 GLU 17 6.745 -1.621 -8.995
142 H HIS 18 H HIS 18 7.711 -4.456 -1.884
143 HA HIS 18 HA HIS 18 9.123 -5.689 -0.517
144 HB2 HIS 18 HB2 HIS 18 8.775 -6.988 -2.644
145 HB3 HIS 18 HB3 HIS 18 10.343 -6.460 -3.205
146 HD2 HIS 18 HD2 HIS 18 10.374 -9.284 -3.224
147 HE1 HIS 18 HE1 HIS 18 11.439 -9.660 0.785
148 HE2 HIS 18 HE2 HIS 18 11.341 -11.001 -1.412
149 H ALA 19 H ALA 19 9.964 -3.616 0.417
150 HA ALA 19 HA ALA 19 12.899 -3.668 0.580
151 HB1 ALA 19 HB1 ALA 19 12.573 -2.165 -1.405
152 HB2 ALA 19 HB2 ALA 19 13.199 -1.267 -0.012
153 HB3 ALA 19 HB3 ALA 19 11.479 -1.132 -0.448
154 H HIS 20 H HIS 20 12.122 -0.990 1.687
155 HA HIS 20 HA HIS 20 11.899 -1.814 4.506
156 HB2 HIS 20 HB2 HIS 20 13.369 0.097 3.693
157 HB3 HIS 20 HB3 HIS 20 11.934 1.087 3.529
158 HD2 HIS 20 HD2 HIS 20 13.666 2.434 5.301
159 HE1 HIS 20 HE1 HIS 20 12.343 0.392 8.682
160 HE2 HIS 20 HE2 HIS 20 13.645 2.498 7.977
161 HXT HIS 20 HXT HIS 20 8.312 0.069 3.763
Start of MODEL 10
1 H1 SER 1 H1 SER 1 -4.353 7.007 3.606
2 H2 SER 1 H2 SER 1 -4.266 8.267 2.938
3 H3 SER 1 H3 SER 1 -2.952 7.290 3.582
4 HA SER 1 HA SER 1 -4.726 6.682 1.261
5 HB2 SER 1 HB2 SER 1 -2.264 7.028 0.847
6 HB3 SER 1 HB3 SER 1 -2.007 5.574 1.827
7 HG SER 1 HG SER 1 -2.119 5.156 -0.397
8 H ASP 2 H ASP 2 -5.570 6.135 3.949
9 HA ASP 2 HA ASP 2 -5.507 3.182 4.228
10 HB2 ASP 2 HB2 ASP 2 -6.383 3.815 6.637
11 HB3 ASP 2 HB3 ASP 2 -4.910 4.697 6.307
12 HD2 ASP 2 HD2 ASP 2 -6.364 7.798 6.499
13 H THR 3 H THR 3 -6.927 4.181 2.186
14 HA THR 3 HA THR 3 -9.668 4.299 2.402
15 HB THR 3 HB THR 3 -8.654 4.889 0.374
16 HG1 THR 3 HG1 THR 3 -10.039 3.899 -1.077
17 HG21 THR 3 HG21 THR 3 -7.836 3.275 -1.350
18 HG22 THR 3 HG22 THR 3 -7.979 1.934 -0.179
19 HG23 THR 3 HG23 THR 3 -6.841 3.258 0.123
20 H ARG 4 H ARG 4 -8.427 1.044 1.591
21 HA ARG 4 HA ARG 4 -10.997 -0.074 2.502
22 HB2 ARG 4 HB2 ARG 4 -8.631 -1.317 0.988
23 HB3 ARG 4 HB3 ARG 4 -9.924 -2.277 1.637
24 HG2 ARG 4 HG2 ARG 4 -10.612 -2.023 -0.486
25 HG3 ARG 4 HG3 ARG 4 -11.580 -0.801 0.314
26 HD2 ARG 4 HD2 ARG 4 -10.091 1.043 -0.610
27 HD3 ARG 4 HD3 ARG 4 -8.928 -0.093 -1.219
28 HE ARG 4 HE ARG 4 -11.613 0.571 -2.344
29 HH11 ARG 4 HH11 ARG 4 -12.061 -0.025 -4.356
30 HH12 ARG 4 HH12 ARG 4 -10.996 -1.226 -5.245
31 HH21 ARG 4 HH21 ARG 4 -9.285 -2.064 -4.325
32 HH22 ARG 4 HH22 ARG 4 -8.822 -1.610 -2.608
33 H TYR 5 H TYR 5 -9.408 1.065 4.440
34 HA TYR 5 HA TYR 5 -9.252 0.787 6.839
35 HB2 TYR 5 HB2 TYR 5 -10.950 -0.881 6.868
36 HB3 TYR 5 HB3 TYR 5 -9.807 -2.061 6.322
37 HD1 TYR 5 HD1 TYR 5 -8.692 -3.412 8.031
38 HD2 TYR 5 HD2 TYR 5 -10.403 0.371 9.169
39 HE1 TYR 5 HE1 TYR 5 -8.219 -3.899 10.390
40 HE2 TYR 5 HE2 TYR 5 -9.921 -0.131 11.525
41 HH TYR 5 HH TYR 5 -9.071 -1.588 12.968
42 H ASN 6 H ASN 6 -7.138 1.525 5.416
43 HA ASN 6 HA ASN 6 -4.862 1.660 5.388
44 HB2 ASN 6 HB2 ASN 6 -4.733 -0.438 7.619
45 HB3 ASN 6 HB3 ASN 6 -3.363 0.433 6.985
46 HD21 ASN 6 HD21 ASN 6 -4.052 3.446 8.815
47 HD22 ASN 6 HD22 ASN 6 -3.170 2.692 7.393
48 H LYS 7 H LYS 7 -6.354 -0.240 3.418
49 HA LYS 7 HA LYS 7 -4.287 -2.137 2.797
50 HB2 LYS 7 HB2 LYS 7 -6.565 -2.647 3.209
51 HB3 LYS 7 HB3 LYS 7 -7.153 -1.362 2.142
52 HG2 LYS 7 HG2 LYS 7 -5.587 -3.816 1.329
53 HG3 LYS 7 HG3 LYS 7 -7.356 -3.630 1.286
54 HD2 LYS 7 HD2 LYS 7 -7.362 -2.457 -0.612
55 HD3 LYS 7 HD3 LYS 7 -6.186 -1.313 -0.059
56 HE2 LYS 7 HE2 LYS 7 -4.269 -2.750 -0.664
57 HE3 LYS 7 HE3 LYS 7 -5.328 -4.075 -1.145
58 HZ1 LYS 7 HZ1 LYS 7 -6.211 -2.631 -2.896
59 HZ2 LYS 7 HZ2 LYS 7 -4.552 -2.777 -3.039
60 HZ3 LYS 7 HZ3 LYS 7 -5.183 -1.394 -2.436
61 H ASP 8 H ASP 8 -5.553 0.787 1.027
62 HA ASP 8 HA ASP 8 -3.104 0.557 -0.728
63 HB2 ASP 8 HB2 ASP 8 -5.315 1.785 -1.360
64 HB3 ASP 8 HB3 ASP 8 -4.665 3.089 -0.358
65 HD2 ASP 8 HD2 ASP 8 -4.592 4.430 -1.906
66 H PHE 9 H PHE 9 -3.139 1.202 2.352
67 HA PHE 9 HA PHE 9 -0.424 2.374 2.409
68 HB2 PHE 9 HB2 PHE 9 -2.318 3.710 3.469
69 HB3 PHE 9 HB3 PHE 9 -2.379 2.460 4.674
70 HD1 PHE 9 HD1 PHE 9 0.030 4.817 3.025
71 HD2 PHE 9 HD2 PHE 9 -0.967 2.677 6.590
72 HE1 PHE 9 HE1 PHE 9 1.950 5.953 4.262
73 HE2 PHE 9 HE2 PHE 9 0.953 3.836 7.802
74 HZ PHE 9 HZ PHE 9 2.344 5.425 6.601
75 H ILE 10 H ILE 10 -1.302 -0.881 2.068
76 HA ILE 10 HA ILE 10 -0.435 -2.124 4.333
77 HB ILE 10 HB ILE 10 -0.105 -3.011 1.493
78 HG12 ILE 10 HG12 ILE 10 -2.046 -4.166 3.434
79 HG13 ILE 10 HG13 ILE 10 -2.404 -2.638 2.707
80 HG21 ILE 10 HG21 ILE 10 1.547 -4.380 2.803
81 HG22 ILE 10 HG22 ILE 10 0.286 -4.783 3.988
82 HG23 ILE 10 HG23 ILE 10 0.185 -5.392 2.318
83 HD11 ILE 10 HD11 ILE 10 -3.461 -4.424 1.360
84 HD12 ILE 10 HD12 ILE 10 -2.204 -3.615 0.391
85 HD13 ILE 10 HD13 ILE 10 -1.886 -5.219 1.105
86 H ASN 11 H ASN 11 1.013 -0.725 4.864
87 HA ASN 11 HA ASN 11 3.148 0.381 5.394
88 HB2 ASN 11 HB2 ASN 11 3.531 -2.015 5.727
89 HB3 ASN 11 HB3 ASN 11 4.291 -2.060 4.155
90 HD21 ASN 11 HD21 ASN 11 6.362 -0.473 7.366
91 HD22 ASN 11 HD22 ASN 11 4.574 -0.886 7.447
92 H ASN 12 H ASN 12 1.734 1.003 2.459
93 HA ASN 12 HA ASN 12 2.091 2.699 1.105
94 HB2 ASN 12 HB2 ASN 12 3.441 3.883 2.652
95 HB3 ASN 12 HB3 ASN 12 4.819 3.027 2.156
96 HD21 ASN 12 HD21 ASN 12 3.688 6.331 0.231
97 HD22 ASN 12 HD22 ASN 12 2.939 5.385 1.650
98 H LYS 13 H LYS 13 1.542 0.729 0.063
99 HA LYS 13 HA LYS 13 1.499 -0.564 -1.823
100 HB2 LYS 13 HB2 LYS 13 3.878 1.038 -2.849
101 HB3 LYS 13 HB3 LYS 13 2.906 -0.060 -3.810
102 HG2 LYS 13 HG2 LYS 13 1.907 2.528 -2.479
103 HG3 LYS 13 HG3 LYS 13 2.335 2.356 -4.164
104 HD2 LYS 13 HD2 LYS 13 -0.022 0.931 -2.770
105 HD3 LYS 13 HD3 LYS 13 -0.128 2.391 -3.738
106 HE2 LYS 13 HE2 LYS 13 0.698 1.118 -5.784
107 HE3 LYS 13 HE3 LYS 13 0.767 -0.367 -4.824
108 HZ1 LYS 13 HZ1 LYS 13 -1.604 -0.146 -4.427
109 HZ2 LYS 13 HZ2 LYS 13 -1.667 1.243 -5.353
110 HZ3 LYS 13 HZ3 LYS 13 -1.280 -0.175 -6.066
111 H HIS 14 H HIS 14 2.005 -2.050 -0.110
112 HA HIS 14 HA HIS 14 3.022 -4.010 0.714
113 HB2 HIS 14 HB2 HIS 14 3.547 -4.427 -2.279
114 HB3 HIS 14 HB3 HIS 14 3.935 -5.634 -1.076
115 HD2 HIS 14 HD2 HIS 14 1.965 -6.987 0.159
116 HE1 HIS 14 HE1 HIS 14 -1.238 -5.434 -1.992
117 HE2 HIS 14 HE2 HIS 14 -0.629 -7.283 -0.311
118 H LEU 15 H LEU 15 4.373 -2.319 1.734
119 HA LEU 15 HA LEU 15 6.400 -1.530 2.558
120 HB2 LEU 15 HB2 LEU 15 7.565 -4.244 1.680
121 HB3 LEU 15 HB3 LEU 15 8.279 -3.116 2.796
122 HG LEU 15 HG LEU 15 6.281 -3.496 4.432
123 HD11 LEU 15 HD11 LEU 15 5.141 -5.852 4.104
124 HD12 LEU 15 HD12 LEU 15 5.787 -5.917 2.462
125 HD13 LEU 15 HD13 LEU 15 4.597 -4.688 2.903
126 HD21 LEU 15 HD21 LEU 15 7.384 -5.709 5.222
127 HD22 LEU 15 HD22 LEU 15 8.170 -5.896 3.648
128 HD23 LEU 15 HD23 LEU 15 8.615 -4.550 4.702
129 H ASN 16 H ASN 16 5.789 -0.513 0.028
130 HA ASN 16 HA ASN 16 6.673 0.593 -1.796
131 HB2 ASN 16 HB2 ASN 16 7.521 1.786 0.112
132 HB3 ASN 16 HB3 ASN 16 9.019 0.969 -0.007
133 HD21 ASN 16 HD21 ASN 16 8.352 4.211 -2.210
134 HD22 ASN 16 HD22 ASN 16 7.288 3.284 -0.994
135 H GLU 17 H GLU 17 6.453 -1.563 -2.951
136 HA GLU 17 HA GLU 17 7.049 -3.434 -3.954
137 HB2 GLU 17 HB2 GLU 17 8.933 -1.477 -5.157
138 HB3 GLU 17 HB3 GLU 17 8.384 -3.008 -5.830
139 HG2 GLU 17 HG2 GLU 17 5.996 -2.286 -5.724
140 HG3 GLU 17 HG3 GLU 17 6.474 -0.761 -5.074
141 HE2 GLU 17 HE2 GLU 17 7.606 0.618 -6.291
142 H HIS 18 H HIS 18 7.746 -4.495 -1.943
143 HA HIS 18 HA HIS 18 9.110 -5.781 -0.596
144 HB2 HIS 18 HB2 HIS 18 8.889 -6.990 -2.768
145 HB3 HIS 18 HB3 HIS 18 10.462 -6.402 -3.254
146 HD2 HIS 18 HD2 HIS 18 10.563 -9.223 -3.384
147 HE1 HIS 18 HE1 HIS 18 11.526 -9.727 0.638
148 HE2 HIS 18 HE2 HIS 18 11.524 -10.984 -1.609
149 H ALA 19 H ALA 19 9.923 -4.125 0.673
150 HA ALA 19 HA ALA 19 12.818 -3.939 0.816
151 HB1 ALA 19 HB1 ALA 19 12.588 -2.150 -0.920
152 HB2 ALA 19 HB2 ALA 19 11.402 -1.279 0.081
153 HB3 ALA 19 HB3 ALA 19 13.092 -1.431 0.622
154 H HIS 20 H HIS 20 12.449 -4.766 2.843
155 HA HIS 20 HA HIS 20 10.693 -3.484 4.792
156 HB2 HIS 20 HB2 HIS 20 11.161 -5.990 4.601
157 HB3 HIS 20 HB3 HIS 20 12.707 -5.709 5.379
158 HD2 HIS 20 HD2 HIS 20 11.267 -7.532 6.993
159 HE1 HIS 20 HE1 HIS 20 9.173 -4.589 9.067
160 HE2 HIS 20 HE2 HIS 20 9.786 -7.087 9.177
161 HXT HIS 20 HXT HIS 20 14.475 -2.466 6.048
Start of MODEL 11
1 H1 SER 1 H1 SER 1 15.839 13.708 5.923
2 H2 SER 1 H2 SER 1 16.121 12.551 6.712
3 H3 SER 1 H3 SER 1 14.550 13.260 6.336
4 HA SER 1 HA SER 1 14.524 12.502 4.192
5 HB2 SER 1 HB2 SER 1 15.322 14.599 3.957
6 HB3 SER 1 HB3 SER 1 16.895 14.185 4.614
7 HG SER 1 HG SER 1 17.267 12.966 2.677
8 H ASP 2 H ASP 2 14.653 10.437 5.298
9 HA ASP 2 HA ASP 2 15.950 8.564 3.494
10 HB2 ASP 2 HB2 ASP 2 17.910 9.073 5.279
11 HB3 ASP 2 HB3 ASP 2 16.925 8.233 6.439
12 HD2 ASP 2 HD2 ASP 2 17.672 5.070 5.279
13 H THR 3 H THR 3 13.434 8.591 3.468
14 HA THR 3 HA THR 3 11.928 7.453 5.301
15 HB THR 3 HB THR 3 11.346 6.836 2.459
16 HG1 THR 3 HG1 THR 3 12.375 8.830 2.345
17 HG21 THR 3 HG21 THR 3 9.134 7.837 3.101
18 HG22 THR 3 HG22 THR 3 9.835 8.367 4.665
19 HG23 THR 3 HG23 THR 3 9.612 6.628 4.345
20 H ARG 4 H ARG 4 14.144 5.438 3.493
21 HA ARG 4 HA ARG 4 12.834 2.898 3.836
22 HB2 ARG 4 HB2 ARG 4 15.883 3.541 3.714
23 HB3 ARG 4 HB3 ARG 4 15.258 1.916 3.771
24 HG2 ARG 4 HG2 ARG 4 15.767 2.269 1.536
25 HG3 ARG 4 HG3 ARG 4 14.033 2.232 1.599
26 HD2 ARG 4 HD2 ARG 4 13.905 4.778 1.342
27 HD3 ARG 4 HD3 ARG 4 15.640 4.937 1.555
28 HE ARG 4 HE ARG 4 15.316 3.159 -0.635
29 HH11 ARG 4 HH11 ARG 4 14.561 6.981 -1.686
30 HH12 ARG 4 HH12 ARG 4 14.459 6.526 0.088
31 HH21 ARG 4 HH21 ARG 4 15.063 5.538 -3.150
32 HH22 ARG 4 HH22 ARG 4 15.411 3.797 -2.686
33 H TYR 5 H TYR 5 15.200 4.527 5.902
34 HA TYR 5 HA TYR 5 15.181 2.608 8.091
35 HB2 TYR 5 HB2 TYR 5 17.067 4.208 7.862
36 HB3 TYR 5 HB3 TYR 5 15.980 5.485 8.356
37 HD1 TYR 5 HD1 TYR 5 17.595 2.281 9.491
38 HD2 TYR 5 HD2 TYR 5 15.591 5.878 10.749
39 HE1 TYR 5 HE1 TYR 5 18.188 1.806 11.828
40 HE2 TYR 5 HE2 TYR 5 16.191 5.389 13.079
41 HH TYR 5 HH TYR 5 18.060 2.477 13.941
42 H ASN 6 H ASN 6 13.266 5.539 7.509
43 HA ASN 6 HA ASN 6 11.715 5.721 9.932
44 HB2 ASN 6 HB2 ASN 6 11.044 6.487 7.009
45 HB3 ASN 6 HB3 ASN 6 9.904 6.796 8.244
46 HD21 ASN 6 HD21 ASN 6 11.740 9.567 9.701
47 HD22 ASN 6 HD22 ASN 6 10.554 8.216 10.076
48 H LYS 7 H LYS 7 11.406 3.385 7.397
49 HA LYS 7 HA LYS 7 10.009 1.724 6.834
50 HB2 LYS 7 HB2 LYS 7 8.381 1.819 9.348
51 HB3 LYS 7 HB3 LYS 7 8.719 0.476 8.265
52 HG2 LYS 7 HG2 LYS 7 10.821 1.811 10.093
53 HG3 LYS 7 HG3 LYS 7 9.909 0.390 10.533
54 HD2 LYS 7 HD2 LYS 7 11.834 0.547 8.131
55 HD3 LYS 7 HD3 LYS 7 12.292 -0.026 9.715
56 HE2 LYS 7 HE2 LYS 7 10.148 -1.380 7.937
57 HE3 LYS 7 HE3 LYS 7 11.835 -1.869 8.050
58 HZ1 LYS 7 HZ1 LYS 7 10.455 -3.194 9.465
59 HZ2 LYS 7 HZ2 LYS 7 9.941 -1.858 10.329
60 HZ3 LYS 7 HZ3 LYS 7 11.511 -2.309 10.412
61 H ASP 8 H ASP 8 8.705 4.773 7.052
62 HA ASP 8 HA ASP 8 5.831 4.324 6.496
63 HB2 ASP 8 HB2 ASP 8 6.738 6.476 7.369
64 HB3 ASP 8 HB3 ASP 8 7.526 6.702 5.808
65 HD2 ASP 8 HD2 ASP 8 3.535 7.240 6.288
66 H PHE 9 H PHE 9 8.733 4.628 4.556
67 HA PHE 9 HA PHE 9 7.763 4.506 1.908
68 HB2 PHE 9 HB2 PHE 9 10.144 4.960 2.751
69 HB3 PHE 9 HB3 PHE 9 10.333 3.237 2.847
70 HD1 PHE 9 HD1 PHE 9 9.369 5.916 0.407
71 HD2 PHE 9 HD2 PHE 9 11.411 2.219 1.050
72 HE1 PHE 9 HE1 PHE 9 10.376 6.044 -1.939
73 HE2 PHE 9 HE2 PHE 9 12.409 2.377 -1.292
74 HZ PHE 9 HZ PHE 9 11.856 4.275 -2.704
75 H ILE 10 H ILE 10 9.129 1.694 3.709
76 HA ILE 10 HA ILE 10 8.205 -0.515 2.334
77 HB ILE 10 HB ILE 10 8.770 -0.149 5.199
78 HG12 ILE 10 HG12 ILE 10 10.565 -1.499 3.216
79 HG13 ILE 10 HG13 ILE 10 10.602 0.250 3.338
80 HG21 ILE 10 HG21 ILE 10 8.698 -2.908 3.870
81 HG22 ILE 10 HG22 ILE 10 7.438 -2.300 4.974
82 HG23 ILE 10 HG23 ILE 10 9.086 -2.543 5.560
83 HD11 ILE 10 HD11 ILE 10 11.190 0.119 5.774
84 HD12 ILE 10 HD12 ILE 10 12.404 -0.622 4.706
85 HD13 ILE 10 HD13 ILE 10 11.294 -1.660 5.636
86 H ASN 11 H ASN 11 6.748 0.674 4.890
87 HA ASN 11 HA ASN 11 4.254 -0.662 5.158
88 HB2 ASN 11 HB2 ASN 11 5.175 0.958 6.884
89 HB3 ASN 11 HB3 ASN 11 4.566 2.239 5.868
90 HD21 ASN 11 HD21 ASN 11 1.932 0.142 8.263
91 HD22 ASN 11 HD22 ASN 11 3.616 -0.487 7.882
92 H ASN 12 H ASN 12 4.868 1.392 2.459
93 HA ASN 12 HA ASN 12 1.992 1.581 1.891
94 HB2 ASN 12 HB2 ASN 12 3.503 3.744 1.817
95 HB3 ASN 12 HB3 ASN 12 4.081 3.054 0.366
96 HD21 ASN 12 HD21 ASN 12 0.579 4.966 0.470
97 HD22 ASN 12 HD22 ASN 12 1.744 4.434 1.824
98 H LYS 13 H LYS 13 3.941 1.104 -0.350
99 HA LYS 13 HA LYS 13 2.171 -0.549 -1.958
100 HB2 LYS 13 HB2 LYS 13 5.061 0.073 -2.748
101 HB3 LYS 13 HB3 LYS 13 3.828 -0.532 -3.803
102 HG2 LYS 13 HG2 LYS 13 3.933 2.259 -2.573
103 HG3 LYS 13 HG3 LYS 13 4.273 1.826 -4.230
104 HD2 LYS 13 HD2 LYS 13 1.516 1.525 -2.875
105 HD3 LYS 13 HD3 LYS 13 2.028 2.915 -3.818
106 HE2 LYS 13 HE2 LYS 13 2.312 1.431 -5.876
107 HE3 LYS 13 HE3 LYS 13 1.767 0.034 -4.935
108 HZ1 LYS 13 HZ1 LYS 13 -0.328 1.175 -4.568
109 HZ2 LYS 13 HZ2 LYS 13 -0.013 1.031 -6.203
110 HZ3 LYS 13 HZ3 LYS 13 0.182 2.482 -5.477
111 H HIS 14 H HIS 14 3.581 -1.858 0.250
112 HA HIS 14 HA HIS 14 2.893 -4.208 0.939
113 HB2 HIS 14 HB2 HIS 14 3.313 -5.110 -1.982
114 HB3 HIS 14 HB3 HIS 14 3.045 -6.153 -0.613
115 HD2 HIS 14 HD2 HIS 14 0.532 -6.065 0.616
116 HE1 HIS 14 HE1 HIS 14 -1.412 -4.260 -2.589
117 HE2 HIS 14 HE2 HIS 14 -1.862 -5.504 -0.383
118 H LEU 15 H LEU 15 4.713 -3.385 2.086
119 HA LEU 15 HA LEU 15 6.959 -3.012 2.582
120 HB2 LEU 15 HB2 LEU 15 7.325 -5.640 0.975
121 HB3 LEU 15 HB3 LEU 15 8.569 -4.915 1.925
122 HG LEU 15 HG LEU 15 7.025 -5.221 4.062
123 HD11 LEU 15 HD11 LEU 15 4.794 -5.780 2.931
124 HD12 LEU 15 HD12 LEU 15 5.525 -7.102 2.019
125 HD13 LEU 15 HD13 LEU 15 5.348 -7.227 3.770
126 HD21 LEU 15 HD21 LEU 15 7.788 -7.704 4.191
127 HD22 LEU 15 HD22 LEU 15 9.072 -6.686 3.518
128 HD23 LEU 15 HD23 LEU 15 8.108 -7.709 2.453
129 H ASN 16 H ASN 16 5.964 -1.391 0.415
130 HA ASN 16 HA ASN 16 6.634 -0.213 -1.482
131 HB2 ASN 16 HB2 ASN 16 8.016 0.624 0.294
132 HB3 ASN 16 HB3 ASN 16 9.328 -0.292 -0.255
133 HD21 ASN 16 HD21 ASN 16 8.452 3.213 -1.979
134 HD22 ASN 16 HD22 ASN 16 7.677 2.271 -0.577
135 H GLU 17 H GLU 17 6.037 -1.968 -3.008
136 HA GLU 17 HA GLU 17 6.153 -3.845 -4.201
137 HB2 GLU 17 HB2 GLU 17 8.258 -2.079 -5.347
138 HB3 GLU 17 HB3 GLU 17 7.406 -3.379 -6.170
139 HG2 GLU 17 HG2 GLU 17 5.190 -2.300 -5.748
140 HG3 GLU 17 HG3 GLU 17 5.979 -0.995 -4.932
141 HE2 GLU 17 HE2 GLU 17 5.517 -2.557 -7.876
142 H HIS 18 H HIS 18 7.498 -4.654 -1.857
143 HA HIS 18 HA HIS 18 9.513 -6.628 -2.794
144 HB2 HIS 18 HB2 HIS 18 9.134 -5.303 -0.158
145 HB3 HIS 18 HB3 HIS 18 10.160 -6.663 -0.412
146 HD2 HIS 18 HD2 HIS 18 11.667 -4.588 0.814
147 HE1 HIS 18 HE1 HIS 18 12.900 -2.985 -2.825
148 HE2 HIS 18 HE2 HIS 18 13.449 -2.953 -0.311
149 H ALA 19 H ALA 19 8.207 -7.190 -0.023
150 HA ALA 19 HA ALA 19 6.727 -8.838 0.966
151 HB1 ALA 19 HB1 ALA 19 5.147 -8.842 -1.664
152 HB2 ALA 19 HB2 ALA 19 4.630 -9.521 -0.105
153 HB3 ALA 19 HB3 ALA 19 4.877 -7.771 -0.268
154 H HIS 20 H HIS 20 8.182 -10.422 1.326
155 HA HIS 20 HA HIS 20 9.079 -12.326 -0.671
156 HB2 HIS 20 HB2 HIS 20 10.378 -11.559 1.379
157 HB3 HIS 20 HB3 HIS 20 9.370 -12.604 2.363
158 HD2 HIS 20 HD2 HIS 20 12.041 -13.419 2.762
159 HE1 HIS 20 HE1 HIS 20 12.112 -15.963 -0.535
160 HE2 HIS 20 HE2 HIS 20 13.383 -15.446 1.643
161 HXT HIS 20 HXT HIS 20 6.259 -14.491 1.409
Start of MODEL 12
1 H1 SER 1 H1 SER 1 11.499 4.416 7.577
2 H2 SER 1 H2 SER 1 11.163 3.134 7.046
3 H3 SER 1 H3 SER 1 10.294 4.067 8.259
4 HA SER 1 HA SER 1 13.057 2.937 8.459
5 HB2 SER 1 HB2 SER 1 12.830 5.438 8.112
6 HB3 SER 1 HB3 SER 1 12.094 5.466 9.722
7 HG SER 1 HG SER 1 14.335 5.817 9.765
8 H ASP 2 H ASP 2 10.953 1.388 9.177
9 HA ASP 2 HA ASP 2 10.218 -0.101 10.787
10 HB2 ASP 2 HB2 ASP 2 12.826 -0.315 11.157
11 HB3 ASP 2 HB3 ASP 2 12.647 0.902 12.372
12 HD2 ASP 2 HD2 ASP 2 12.065 -1.396 14.829
13 H THR 3 H THR 3 8.816 2.371 10.762
14 HA THR 3 HA THR 3 8.280 3.688 13.016
15 HB THR 3 HB THR 3 6.352 2.774 10.927
16 HG1 THR 3 HG1 THR 3 7.088 4.607 9.806
17 HG21 THR 3 HG21 THR 3 5.434 5.062 11.172
18 HG22 THR 3 HG22 THR 3 6.601 5.364 12.506
19 HG23 THR 3 HG23 THR 3 5.311 4.119 12.701
20 H ARG 4 H ARG 4 5.923 1.130 12.344
21 HA ARG 4 HA ARG 4 5.535 0.812 15.313
22 HB2 ARG 4 HB2 ARG 4 3.529 -0.032 13.098
23 HB3 ARG 4 HB3 ARG 4 3.257 -0.112 14.804
24 HG2 ARG 4 HG2 ARG 4 2.196 1.867 14.624
25 HG3 ARG 4 HG3 ARG 4 3.765 2.616 14.571
26 HD2 ARG 4 HD2 ARG 4 3.706 2.379 11.921
27 HD3 ARG 4 HD3 ARG 4 2.087 1.731 12.061
28 HE ARG 4 HE ARG 4 2.226 4.253 13.500
29 HH11 ARG 4 HH11 ARG 4 1.441 4.566 9.552
30 HH12 ARG 4 HH12 ARG 4 2.151 2.997 10.180
31 HH21 ARG 4 HH21 ARG 4 1.405 6.054 12.659
32 HH22 ARG 4 HH22 ARG 4 1.048 6.180 10.863
33 H TYR 5 H TYR 5 7.753 -0.264 14.118
34 HA TYR 5 HA TYR 5 9.064 -2.228 14.129
35 HB2 TYR 5 HB2 TYR 5 7.810 -3.178 15.936
36 HB3 TYR 5 HB3 TYR 5 6.579 -3.668 14.819
37 HD1 TYR 5 HD1 TYR 5 10.305 -4.087 15.415
38 HD2 TYR 5 HD2 TYR 5 6.695 -5.968 14.014
39 HE1 TYR 5 HE1 TYR 5 11.506 -6.213 15.146
40 HE2 TYR 5 HE2 TYR 5 7.910 -8.085 13.750
41 HH TYR 5 HH TYR 5 9.854 -9.139 13.953
42 H ASN 6 H ASN 6 8.387 -0.738 11.981
43 HA ASN 6 HA ASN 6 8.491 -0.654 9.724
44 HB2 ASN 6 HB2 ASN 6 8.341 -3.705 9.387
45 HB3 ASN 6 HB3 ASN 6 8.793 -2.544 8.176
46 HD21 ASN 6 HD21 ASN 6 12.213 -2.279 9.272
47 HD22 ASN 6 HD22 ASN 6 10.849 -1.410 8.403
48 H LYS 7 H LYS 7 5.678 -0.975 11.171
49 HA LYS 7 HA LYS 7 4.110 -2.042 8.935
50 HB2 LYS 7 HB2 LYS 7 2.583 -0.310 10.806
51 HB3 LYS 7 HB3 LYS 7 2.044 -1.515 9.651
52 HG2 LYS 7 HG2 LYS 7 3.456 -2.088 12.293
53 HG3 LYS 7 HG3 LYS 7 1.759 -2.299 11.973
54 HD2 LYS 7 HD2 LYS 7 4.045 -3.908 10.674
55 HD3 LYS 7 HD3 LYS 7 3.065 -4.422 12.034
56 HE2 LYS 7 HE2 LYS 7 0.964 -4.294 10.548
57 HE3 LYS 7 HE3 LYS 7 2.005 -3.915 9.169
58 HZ1 LYS 7 HZ1 LYS 7 2.160 -6.373 10.803
59 HZ2 LYS 7 HZ2 LYS 7 3.128 -6.021 9.487
60 HZ3 LYS 7 HZ3 LYS 7 1.525 -6.243 9.263
61 H ASP 8 H ASP 8 5.038 1.296 9.730
62 HA ASP 8 HA ASP 8 3.364 2.648 7.779
63 HB2 ASP 8 HB2 ASP 8 4.716 3.843 9.454
64 HB3 ASP 8 HB3 ASP 8 6.149 3.467 8.491
65 HD2 ASP 8 HD2 ASP 8 3.158 5.055 8.568
66 H PHE 9 H PHE 9 6.503 1.091 7.319
67 HA PHE 9 HA PHE 9 6.645 1.415 4.425
68 HB2 PHE 9 HB2 PHE 9 8.601 0.944 6.154
69 HB3 PHE 9 HB3 PHE 9 8.104 -0.713 5.955
70 HD1 PHE 9 HD1 PHE 9 9.840 -1.757 4.808
71 HD2 PHE 9 HD2 PHE 9 8.604 2.112 3.473
72 HE1 PHE 9 HE1 PHE 9 11.578 -1.825 2.944
73 HE2 PHE 9 HE2 PHE 9 10.344 2.007 1.611
74 HZ PHE 9 HZ PHE 9 11.773 0.051 1.420
75 H ILE 10 H ILE 10 5.624 -1.558 6.380
76 HA ILE 10 HA ILE 10 4.781 -3.060 4.288
77 HB ILE 10 HB ILE 10 3.651 -2.906 6.997
78 HG12 ILE 10 HG12 ILE 10 5.372 -5.076 5.868
79 HG13 ILE 10 HG13 ILE 10 6.141 -3.622 6.465
80 HG21 ILE 10 HG21 ILE 10 3.023 -5.140 4.981
81 HG22 ILE 10 HG22 ILE 10 2.621 -5.181 6.718
82 HG23 ILE 10 HG23 ILE 10 1.849 -3.987 5.665
83 HD11 ILE 10 HD11 ILE 10 4.458 -5.508 8.190
84 HD12 ILE 10 HD12 ILE 10 6.234 -5.303 8.200
85 HD13 ILE 10 HD13 ILE 10 5.191 -3.973 8.730
86 H ASN 11 H ASN 11 3.025 -0.720 5.548
87 HA ASN 11 HA ASN 11 0.717 -0.775 3.708
88 HB2 ASN 11 HB2 ASN 11 0.552 -0.006 6.143
89 HB3 ASN 11 HB3 ASN 11 1.310 1.471 5.609
90 HD21 ASN 11 HD21 ASN 11 -2.676 0.858 4.751
91 HD22 ASN 11 HD22 ASN 11 -1.578 -0.510 5.294
92 H ASN 12 H ASN 12 3.854 0.596 3.252
93 HA ASN 12 HA ASN 12 2.979 2.790 1.456
94 HB2 ASN 12 HB2 ASN 12 4.656 3.340 3.204
95 HB3 ASN 12 HB3 ASN 12 5.785 2.369 2.365
96 HD21 ASN 12 HD21 ASN 12 5.152 6.121 1.227
97 HD22 ASN 12 HD22 ASN 12 4.345 5.070 2.534
98 H LYS 13 H LYS 13 2.350 0.457 0.782
99 HA LYS 13 HA LYS 13 1.866 -0.771 -1.143
100 HB2 LYS 13 HB2 LYS 13 4.006 0.816 -2.604
101 HB3 LYS 13 HB3 LYS 13 2.848 -0.278 -3.352
102 HG2 LYS 13 HG2 LYS 13 2.162 2.305 -1.824
103 HG3 LYS 13 HG3 LYS 13 2.228 2.158 -3.565
104 HD2 LYS 13 HD2 LYS 13 0.228 0.694 -1.720
105 HD3 LYS 13 HD3 LYS 13 -0.089 2.189 -2.578
106 HE2 LYS 13 HE2 LYS 13 0.243 1.004 -4.812
107 HE3 LYS 13 HE3 LYS 13 0.531 -0.517 -3.954
108 HZ1 LYS 13 HZ1 LYS 13 -1.955 1.074 -3.812
109 HZ2 LYS 13 HZ2 LYS 13 -1.680 -0.371 -3.019
110 HZ3 LYS 13 HZ3 LYS 13 -1.736 -0.354 -4.653
111 H HIS 14 H HIS 14 2.691 -2.209 0.533
112 HA HIS 14 HA HIS 14 3.752 -4.205 1.115
113 HB2 HIS 14 HB2 HIS 14 4.101 -4.619 -1.909
114 HB3 HIS 14 HB3 HIS 14 4.393 -5.840 -0.695
115 HD2 HIS 14 HD2 HIS 14 2.197 -6.729 0.813
116 HE1 HIS 14 HE1 HIS 14 -0.636 -5.592 -2.015
117 HE2 HIS 14 HE2 HIS 14 -0.336 -7.045 0.086
118 H LEU 15 H LEU 15 5.221 -2.325 1.882
119 HA LEU 15 HA LEU 15 7.402 -1.580 2.409
120 HB2 LEU 15 HB2 LEU 15 8.383 -4.322 1.428
121 HB3 LEU 15 HB3 LEU 15 9.236 -3.184 2.421
122 HG LEU 15 HG LEU 15 7.312 -3.547 4.251
123 HD11 LEU 15 HD11 LEU 15 5.686 -4.984 2.884
124 HD12 LEU 15 HD12 LEU 15 6.428 -6.052 4.072
125 HD13 LEU 15 HD13 LEU 15 6.978 -6.089 2.400
126 HD21 LEU 15 HD21 LEU 15 8.662 -5.584 5.098
127 HD22 LEU 15 HD22 LEU 15 9.390 -5.791 3.498
128 HD23 LEU 15 HD23 LEU 15 9.754 -4.347 4.452
129 H ASN 16 H ASN 16 6.380 -0.609 0.012
130 HA ASN 16 HA ASN 16 6.941 0.441 -1.962
131 HB2 ASN 16 HB2 ASN 16 8.109 1.663 -0.233
132 HB3 ASN 16 HB3 ASN 16 9.561 0.853 -0.633
133 HD21 ASN 16 HD21 ASN 16 8.309 3.987 -2.824
134 HD22 ASN 16 HD22 ASN 16 7.667 3.156 -1.279
135 H GLU 17 H GLU 17 6.556 -1.744 -3.030
136 HA GLU 17 HA GLU 17 7.030 -3.658 -4.056
137 HB2 GLU 17 HB2 GLU 17 8.525 -1.639 -5.643
138 HB3 GLU 17 HB3 GLU 17 7.951 -3.214 -6.178
139 HG2 GLU 17 HG2 GLU 17 5.588 -2.627 -5.617
140 HG3 GLU 17 HG3 GLU 17 6.091 -1.060 -5.094
141 HE2 GLU 17 HE2 GLU 17 6.881 0.349 -6.525
142 H HIS 18 H HIS 18 8.203 -4.560 -2.166
143 HA HIS 18 HA HIS 18 9.919 -5.674 -1.074
144 HB2 HIS 18 HB2 HIS 18 9.188 -7.086 -3.016
145 HB3 HIS 18 HB3 HIS 18 10.583 -6.539 -3.921
146 HD2 HIS 18 HD2 HIS 18 10.725 -9.359 -3.819
147 HE1 HIS 18 HE1 HIS 18 12.646 -9.480 -0.123
148 HE2 HIS 18 HE2 HIS 18 12.138 -10.941 -2.182
149 H ALA 19 H ALA 19 10.926 -3.738 -0.316
150 HA ALA 19 HA ALA 19 12.824 -2.697 0.437
151 HB1 ALA 19 HB1 ALA 19 15.121 -3.400 -0.043
152 HB2 ALA 19 HB2 ALA 19 14.094 -4.811 0.289
153 HB3 ALA 19 HB3 ALA 19 14.583 -4.437 -1.383
154 H HIS 20 H HIS 20 12.686 -0.666 -0.089
155 HA HIS 20 HA HIS 20 12.799 0.513 -2.703
156 HB2 HIS 20 HB2 HIS 20 11.768 1.499 -0.576
157 HB3 HIS 20 HB3 HIS 20 13.369 1.973 -0.056
158 HD2 HIS 20 HD2 HIS 20 11.789 4.312 -0.143
159 HE1 HIS 20 HE1 HIS 20 12.303 4.971 -4.221
160 HE2 HIS 20 HE2 HIS 20 11.507 6.140 -2.072
161 HXT HIS 20 HXT HIS 20 16.293 0.943 -3.399
Start of MODEL 13
1 H1 SER 1 H1 SER 1 -11.344 0.907 10.048
2 H2 SER 1 H2 SER 1 -10.854 0.321 11.254
3 H3 SER 1 H3 SER 1 -11.541 1.924 11.032
4 HA SER 1 HA SER 1 -12.922 -0.715 10.834
5 HB2 SER 1 HB2 SER 1 -13.610 0.883 12.662
6 HB3 SER 1 HB3 SER 1 -14.192 1.936 11.358
7 HG SER 1 HG SER 1 -15.509 0.205 10.663
8 H ASP 2 H ASP 2 -11.436 0.324 8.636
9 HA ASP 2 HA ASP 2 -13.333 -0.114 6.492
10 HB2 ASP 2 HB2 ASP 2 -13.678 2.511 7.010
11 HB3 ASP 2 HB3 ASP 2 -12.061 2.730 6.412
12 HD2 ASP 2 HD2 ASP 2 -15.154 1.931 3.931
13 H THR 3 H THR 3 -11.480 -1.824 6.763
14 HA THR 3 HA THR 3 -9.006 -1.422 5.973
15 HB THR 3 HB THR 3 -10.377 -3.934 5.151
16 HG1 THR 3 HG1 THR 3 -10.404 -4.576 7.317
17 HG21 THR 3 HG21 THR 3 -7.910 -3.276 6.869
18 HG22 THR 3 HG22 THR 3 -8.397 -4.922 6.355
19 HG23 THR 3 HG23 THR 3 -7.846 -3.715 5.139
20 H ARG 4 H ARG 4 -11.568 -1.498 3.536
21 HA ARG 4 HA ARG 4 -9.956 -2.001 1.197
22 HB2 ARG 4 HB2 ARG 4 -12.483 -0.197 1.481
23 HB3 ARG 4 HB3 ARG 4 -11.694 -0.488 -0.043
24 HG2 ARG 4 HG2 ARG 4 -13.439 -1.980 -0.112
25 HG3 ARG 4 HG3 ARG 4 -12.063 -2.994 0.210
26 HD2 ARG 4 HD2 ARG 4 -12.746 -3.123 2.726
27 HD3 ARG 4 HD3 ARG 4 -14.071 -2.013 2.428
28 HE ARG 4 HE ARG 4 -14.319 -4.207 0.572
29 HH11 ARG 4 HH11 ARG 4 -14.605 -3.612 4.061
30 HH12 ARG 4 HH12 ARG 4 -15.794 -4.998 4.246
31 HH21 ARG 4 HH21 ARG 4 -15.718 -5.808 0.899
32 HH22 ARG 4 HH22 ARG 4 -16.379 -6.155 2.574
33 H TYR 5 H TYR 5 -10.703 1.064 2.753
34 HA TYR 5 HA TYR 5 -9.004 2.746 1.102
35 HB2 TYR 5 HB2 TYR 5 -10.775 3.790 2.457
36 HB3 TYR 5 HB3 TYR 5 -9.873 3.387 3.899
37 HD1 TYR 5 HD1 TYR 5 -9.639 5.394 0.709
38 HD2 TYR 5 HD2 TYR 5 -8.222 4.935 4.748
39 HE1 TYR 5 HE1 TYR 5 -8.477 7.553 0.557
40 HE2 TYR 5 HE2 TYR 5 -7.075 7.098 4.584
41 HH TYR 5 HH TYR 5 -6.601 8.845 3.303
42 H ASN 6 H ASN 6 -8.332 0.983 4.120
43 HA ASN 6 HA ASN 6 -5.593 1.908 4.451
44 HB2 ASN 6 HB2 ASN 6 -6.655 -0.641 5.712
45 HB3 ASN 6 HB3 ASN 6 -5.213 0.246 6.152
46 HD21 ASN 6 HD21 ASN 6 -7.075 2.856 7.945
47 HD22 ASN 6 HD22 ASN 6 -5.681 2.667 6.767
48 H LYS 7 H LYS 7 -6.788 -0.580 2.287
49 HA LYS 7 HA LYS 7 -4.279 -2.066 2.230
50 HB2 LYS 7 HB2 LYS 7 -6.024 -1.947 -0.304
51 HB3 LYS 7 HB3 LYS 7 -4.941 -3.222 0.193
52 HG2 LYS 7 HG2 LYS 7 -7.704 -2.567 1.324
53 HG3 LYS 7 HG3 LYS 7 -7.292 -3.937 0.332
54 HD2 LYS 7 HD2 LYS 7 -6.246 -3.507 3.209
55 HD3 LYS 7 HD3 LYS 7 -7.690 -4.417 2.786
56 HE2 LYS 7 HE2 LYS 7 -6.289 -6.043 1.422
57 HE3 LYS 7 HE3 LYS 7 -4.832 -5.162 1.895
58 HZ1 LYS 7 HZ1 LYS 7 -6.700 -6.472 3.767
59 HZ2 LYS 7 HZ2 LYS 7 -5.187 -7.026 3.323
60 HZ3 LYS 7 HZ3 LYS 7 -5.309 -5.651 4.197
61 H ASP 8 H ASP 8 -5.211 0.830 0.416
62 HA ASP 8 HA ASP 8 -2.663 0.879 -1.202
63 HB2 ASP 8 HB2 ASP 8 -4.750 2.337 -1.685
64 HB3 ASP 8 HB3 ASP 8 -4.216 3.300 -0.306
65 HD2 ASP 8 HD2 ASP 8 -1.636 4.885 -1.989
66 H PHE 9 H PHE 9 -3.443 1.687 2.108
67 HA PHE 9 HA PHE 9 -0.784 2.610 2.838
68 HB2 PHE 9 HB2 PHE 9 -3.286 2.193 4.415
69 HB3 PHE 9 HB3 PHE 9 -1.806 2.732 5.114
70 HD1 PHE 9 HD1 PHE 9 -0.920 4.990 4.688
71 HD2 PHE 9 HD2 PHE 9 -4.579 3.701 2.920
72 HE1 PHE 9 HE1 PHE 9 -1.490 7.404 4.074
73 HE2 PHE 9 HE2 PHE 9 -5.118 6.114 2.289
74 HZ PHE 9 HZ PHE 9 -3.565 7.882 2.900
75 H ILE 10 H ILE 10 -1.406 -0.693 1.970
76 HA ILE 10 HA ILE 10 -0.456 -2.065 4.195
77 HB ILE 10 HB ILE 10 0.038 -2.815 1.354
78 HG12 ILE 10 HG12 ILE 10 -2.036 -4.098 3.062
79 HG13 ILE 10 HG13 ILE 10 -2.395 -2.573 2.329
80 HG21 ILE 10 HG21 ILE 10 0.365 -5.194 2.164
81 HG22 ILE 10 HG22 ILE 10 0.250 -4.623 3.846
82 HG23 ILE 10 HG23 ILE 10 1.612 -4.130 2.818
83 HD11 ILE 10 HD11 ILE 10 -1.536 -5.075 0.743
84 HD12 ILE 10 HD12 ILE 10 -3.164 -4.347 0.788
85 HD13 ILE 10 HD13 ILE 10 -1.825 -3.465 0.031
86 H ASN 11 H ASN 11 0.879 -0.561 4.759
87 HA ASN 11 HA ASN 11 3.025 0.580 5.365
88 HB2 ASN 11 HB2 ASN 11 3.384 -1.799 5.725
89 HB3 ASN 11 HB3 ASN 11 4.150 -1.887 4.161
90 HD21 ASN 11 HD21 ASN 11 6.238 -0.261 7.340
91 HD22 ASN 11 HD22 ASN 11 4.429 -0.567 7.406
92 H ASN 12 H ASN 12 1.751 1.233 2.400
93 HA ASN 12 HA ASN 12 2.186 2.972 1.091
94 HB2 ASN 12 HB2 ASN 12 3.645 4.055 2.610
95 HB3 ASN 12 HB3 ASN 12 4.947 3.095 2.094
96 HD21 ASN 12 HD21 ASN 12 4.044 6.474 0.180
97 HD22 ASN 12 HD22 ASN 12 3.240 5.588 1.607
98 H LYS 13 H LYS 13 1.490 1.004 0.049
99 HA LYS 13 HA LYS 13 1.361 -0.269 -1.837
100 HB2 LYS 13 HB2 LYS 13 3.766 1.252 -2.921
101 HB3 LYS 13 HB3 LYS 13 2.718 0.206 -3.861
102 HG2 LYS 13 HG2 LYS 13 1.890 2.829 -2.481
103 HG3 LYS 13 HG3 LYS 13 2.225 2.632 -4.187
104 HD2 LYS 13 HD2 LYS 13 -0.131 1.351 -2.659
105 HD3 LYS 13 HD3 LYS 13 -0.201 2.790 -3.661
106 HE2 LYS 13 HE2 LYS 13 0.447 1.427 -5.709
107 HE3 LYS 13 HE3 LYS 13 0.491 -0.036 -4.715
108 HZ1 LYS 13 HZ1 LYS 13 -1.886 1.669 -5.124
109 HZ2 LYS 13 HZ2 LYS 13 -1.604 0.173 -5.817
110 HZ3 LYS 13 HZ3 LYS 13 -1.836 0.276 -4.201
111 H HIS 14 H HIS 14 1.817 -1.805 -0.219
112 HA HIS 14 HA HIS 14 2.687 -3.859 0.494
113 HB2 HIS 14 HB2 HIS 14 1.975 -4.429 -1.897
114 HB3 HIS 14 HB3 HIS 14 3.666 -4.319 -2.367
115 HD2 HIS 14 HD2 HIS 14 4.601 -6.797 -2.473
116 HE1 HIS 14 HE1 HIS 14 2.875 -8.384 0.965
117 HE2 HIS 14 HE2 HIS 14 4.473 -8.977 -0.962
118 H LEU 15 H LEU 15 4.089 -2.206 1.641
119 HA LEU 15 HA LEU 15 6.118 -1.534 2.562
120 HB2 LEU 15 HB2 LEU 15 7.190 -4.283 1.677
121 HB3 LEU 15 HB3 LEU 15 7.901 -3.212 2.851
122 HG LEU 15 HG LEU 15 5.813 -3.538 4.384
123 HD11 LEU 15 HD11 LEU 15 4.149 -4.618 2.749
124 HD12 LEU 15 HD12 LEU 15 4.585 -5.835 3.942
125 HD13 LEU 15 HD13 LEU 15 5.305 -5.887 2.328
126 HD21 LEU 15 HD21 LEU 15 7.630 -6.003 3.629
127 HD22 LEU 15 HD22 LEU 15 6.774 -5.818 5.166
128 HD23 LEU 15 HD23 LEU 15 8.080 -4.704 4.738
129 H ASN 16 H ASN 16 5.660 -0.456 0.019
130 HA ASN 16 HA ASN 16 6.673 0.641 -1.745
131 HB2 ASN 16 HB2 ASN 16 7.528 1.744 0.199
132 HB3 ASN 16 HB3 ASN 16 8.973 0.831 0.127
133 HD21 ASN 16 HD21 ASN 16 8.623 4.137 -2.052
134 HD22 ASN 16 HD22 ASN 16 7.449 3.274 -0.890
135 H GLU 17 H GLU 17 6.342 -1.452 -2.961
136 HA GLU 17 HA GLU 17 6.819 -3.359 -3.962
137 HB2 GLU 17 HB2 GLU 17 8.861 -1.516 -5.089
138 HB3 GLU 17 HB3 GLU 17 8.233 -2.996 -5.805
139 HG2 GLU 17 HG2 GLU 17 5.894 -2.121 -5.748
140 HG3 GLU 17 HG3 GLU 17 6.454 -0.641 -5.055
141 HE2 GLU 17 HE2 GLU 17 7.717 0.723 -7.995
142 H HIS 18 H HIS 18 7.397 -4.501 -1.959
143 HA HIS 18 HA HIS 18 8.637 -5.901 -0.608
144 HB2 HIS 18 HB2 HIS 18 8.388 -7.052 -2.806
145 HB3 HIS 18 HB3 HIS 18 10.009 -6.565 -3.244
146 HD2 HIS 18 HD2 HIS 18 9.921 -9.384 -3.423
147 HE1 HIS 18 HE1 HIS 18 10.752 -10.019 0.610
148 HE2 HIS 18 HE2 HIS 18 10.719 -11.236 -1.659
149 H ALA 19 H ALA 19 9.528 -4.327 0.712
150 HA ALA 19 HA ALA 19 12.425 -4.339 0.922
151 HB1 ALA 19 HB1 ALA 19 11.204 -1.576 0.219
152 HB2 ALA 19 HB2 ALA 19 12.870 -1.853 0.790
153 HB3 ALA 19 HB3 ALA 19 12.352 -2.502 -0.777
154 H HIS 20 H HIS 20 11.947 -5.192 2.917
155 HA HIS 20 HA HIS 20 10.245 -3.831 4.862
156 HB2 HIS 20 HB2 HIS 20 10.531 -6.359 4.617
157 HB3 HIS 20 HB3 HIS 20 12.077 -6.213 5.429
158 HD2 HIS 20 HD2 HIS 20 10.477 -7.964 6.968
159 HE1 HIS 20 HE1 HIS 20 8.570 -4.926 9.086
160 HE2 HIS 20 HE2 HIS 20 8.992 -7.466 9.138
161 HXT HIS 20 HXT HIS 20 14.062 -3.124 6.221
Start of MODEL 14
1 H1 SER 1 H1 SER 1 -2.230 -6.130 10.185
2 H2 SER 1 H2 SER 1 -1.693 -6.680 8.981
3 H3 SER 1 H3 SER 1 -2.156 -4.976 9.338
4 HA SER 1 HA SER 1 -3.956 -7.028 10.024
5 HB2 SER 1 HB2 SER 1 -5.171 -4.951 10.456
6 HB3 SER 1 HB3 SER 1 -3.542 -4.648 10.976
7 HG SER 1 HG SER 1 -4.749 -3.905 8.498
8 H ASP 2 H ASP 2 -3.067 -6.713 7.157
9 HA ASP 2 HA ASP 2 -5.697 -7.446 5.940
10 HB2 ASP 2 HB2 ASP 2 -4.230 -4.927 5.275
11 HB3 ASP 2 HB3 ASP 2 -4.375 -5.909 3.873
12 HD2 ASP 2 HD2 ASP 2 -7.591 -4.236 5.713
13 H THR 3 H THR 3 -4.240 -9.232 6.723
14 HA THR 3 HA THR 3 -2.699 -10.937 6.402
15 HB THR 3 HB THR 3 -5.094 -11.532 6.264
16 HG1 THR 3 HG1 THR 3 -3.506 -13.107 6.283
17 HG21 THR 3 HG21 THR 3 -4.705 -11.635 3.209
18 HG22 THR 3 HG22 THR 3 -5.743 -10.491 4.096
19 HG23 THR 3 HG23 THR 3 -6.130 -12.228 4.119
20 H ARG 4 H ARG 4 -1.214 -9.167 4.875
21 HA ARG 4 HA ARG 4 0.523 -9.148 3.305
22 HB2 ARG 4 HB2 ARG 4 0.781 -12.136 4.137
23 HB3 ARG 4 HB3 ARG 4 1.971 -11.254 3.233
24 HG2 ARG 4 HG2 ARG 4 2.917 -10.973 5.259
25 HG3 ARG 4 HG3 ARG 4 1.993 -9.501 5.218
26 HD2 ARG 4 HD2 ARG 4 0.133 -10.682 6.675
27 HD3 ARG 4 HD3 ARG 4 1.096 -12.145 6.674
28 HE ARG 4 HE ARG 4 2.723 -9.913 7.592
29 HH11 ARG 4 HH11 ARG 4 2.174 -10.502 10.968
30 HH12 ARG 4 HH12 ARG 4 3.169 -9.657 9.680
31 HH21 ARG 4 HH21 ARG 4 0.543 -11.747 10.452
32 HH22 ARG 4 HH22 ARG 4 0.086 -12.018 8.696
33 H TYR 5 H TYR 5 -1.952 -9.565 2.155
34 HA TYR 5 HA TYR 5 -1.238 -10.428 -0.585
35 HB2 TYR 5 HB2 TYR 5 -2.493 -12.349 0.282
36 HB3 TYR 5 HB3 TYR 5 -3.747 -11.274 0.827
37 HD1 TYR 5 HD1 TYR 5 -5.521 -10.541 -0.719
38 HD2 TYR 5 HD2 TYR 5 -2.094 -12.638 -2.261
39 HE1 TYR 5 HE1 TYR 5 -6.641 -10.783 -2.891
40 HE2 TYR 5 HE2 TYR 5 -3.228 -12.878 -4.429
41 HH TYR 5 HH TYR 5 -6.501 -11.570 -4.964
42 H ASN 6 H ASN 6 -3.862 -8.988 1.388
43 HA ASN 6 HA ASN 6 -4.175 -6.786 -0.543
44 HB2 ASN 6 HB2 ASN 6 -5.610 -6.854 2.124
45 HB3 ASN 6 HB3 ASN 6 -5.923 -5.777 0.791
46 HD21 ASN 6 HD21 ASN 6 -7.853 -8.213 -1.085
47 HD22 ASN 6 HD22 ASN 6 -6.836 -6.691 -1.201
48 H LYS 7 H LYS 7 -1.999 -7.123 2.220
49 HA LYS 7 HA LYS 7 -1.810 -4.463 3.010
50 HB2 LYS 7 HB2 LYS 7 0.788 -5.968 2.558
51 HB3 LYS 7 HB3 LYS 7 0.579 -4.511 3.486
52 HG2 LYS 7 HG2 LYS 7 -0.642 -7.217 4.242
53 HG3 LYS 7 HG3 LYS 7 0.792 -6.495 4.949
54 HD2 LYS 7 HD2 LYS 7 -2.085 -5.460 5.145
55 HD3 LYS 7 HD3 LYS 7 -1.159 -6.230 6.420
56 HE2 LYS 7 HE2 LYS 7 0.433 -4.229 6.460
57 HE3 LYS 7 HE3 LYS 7 -0.526 -3.465 5.180
58 HZ1 LYS 7 HZ1 LYS 7 -1.554 -4.167 7.846
59 HZ2 LYS 7 HZ2 LYS 7 -2.425 -3.437 6.621
60 HZ3 LYS 7 HZ3 LYS 7 -1.168 -2.637 7.294
61 H ASP 8 H ASP 8 -1.124 -5.279 -0.307
62 HA ASP 8 HA ASP 8 0.576 -2.984 -0.972
63 HB2 ASP 8 HB2 ASP 8 0.142 -4.947 -2.532
64 HB3 ASP 8 HB3 ASP 8 -1.447 -4.228 -2.810
65 HD2 ASP 8 HD2 ASP 8 1.914 -3.703 -2.971
66 H PHE 9 H PHE 9 -2.899 -3.180 -0.409
67 HA PHE 9 HA PHE 9 -3.677 -0.566 -1.242
68 HB2 PHE 9 HB2 PHE 9 -4.849 -2.471 0.744
69 HB3 PHE 9 HB3 PHE 9 -5.563 -0.926 0.470
70 HD1 PHE 9 HD1 PHE 9 -6.600 -0.344 -1.708
71 HD2 PHE 9 HD2 PHE 9 -5.090 -4.270 -0.957
72 HE1 PHE 9 HE1 PHE 9 -7.939 -1.258 -3.681
73 HE2 PHE 9 HE2 PHE 9 -6.443 -5.155 -2.925
74 HZ PHE 9 HZ PHE 9 -7.816 -3.624 -4.218
75 H ILE 10 H ILE 10 -2.881 -1.750 2.245
76 HA ILE 10 HA ILE 10 -2.123 0.873 3.055
77 HB ILE 10 HB ILE 10 -2.405 -1.721 4.473
78 HG12 ILE 10 HG12 ILE 10 -4.441 0.459 4.633
79 HG13 ILE 10 HG13 ILE 10 -4.557 -0.641 3.300
80 HG21 ILE 10 HG21 ILE 10 -2.835 -0.242 6.583
81 HG22 ILE 10 HG22 ILE 10 -2.160 1.109 5.651
82 HG23 ILE 10 HG23 ILE 10 -1.173 -0.318 6.058
83 HD11 ILE 10 HD11 ILE 10 -4.700 -1.553 6.232
84 HD12 ILE 10 HD12 ILE 10 -4.712 -2.621 4.806
85 HD13 ILE 10 HD13 ILE 10 -6.037 -1.461 5.055
86 H ASN 11 H ASN 11 -0.320 -0.543 4.733
87 HA ASN 11 HA ASN 11 2.068 0.008 5.203
88 HB2 ASN 11 HB2 ASN 11 1.382 -2.477 4.557
89 HB3 ASN 11 HB3 ASN 11 2.425 -2.164 3.209
90 HD21 ASN 11 HD21 ASN 11 4.030 -2.656 6.981
91 HD22 ASN 11 HD22 ASN 11 2.235 -2.383 6.700
92 H ASN 12 H ASN 12 1.234 1.477 2.314
93 HA ASN 12 HA ASN 12 2.293 3.093 1.092
94 HB2 ASN 12 HB2 ASN 12 3.518 3.831 2.990
95 HB3 ASN 12 HB3 ASN 12 4.687 2.626 2.749
96 HD21 ASN 12 HD21 ASN 12 5.001 6.150 0.907
97 HD22 ASN 12 HD22 ASN 12 3.684 5.423 2.005
98 H LYS 13 H LYS 13 1.472 1.154 -0.150
99 HA LYS 13 HA LYS 13 1.625 -0.287 -1.927
100 HB2 LYS 13 HB2 LYS 13 4.249 1.141 -2.575
101 HB3 LYS 13 HB3 LYS 13 3.436 0.034 -3.657
102 HG2 LYS 13 HG2 LYS 13 2.314 2.723 -2.687
103 HG3 LYS 13 HG3 LYS 13 3.036 2.410 -4.248
104 HD2 LYS 13 HD2 LYS 13 0.402 1.201 -3.202
105 HD3 LYS 13 HD3 LYS 13 0.537 2.525 -4.331
106 HE2 LYS 13 HE2 LYS 13 1.455 -0.380 -4.899
107 HE3 LYS 13 HE3 LYS 13 -0.066 0.334 -5.416
108 HZ1 LYS 13 HZ1 LYS 13 1.174 1.924 -6.737
109 HZ2 LYS 13 HZ2 LYS 13 2.624 1.241 -6.266
110 HZ3 LYS 13 HZ3 LYS 13 1.579 0.358 -7.159
111 H HIS 14 H HIS 14 2.139 -1.527 0.392
112 HA HIS 14 HA HIS 14 3.039 -3.542 1.274
113 HB2 HIS 14 HB2 HIS 14 2.223 -4.261 -1.249
114 HB3 HIS 14 HB3 HIS 14 3.888 -4.666 -1.416
115 HD2 HIS 14 HD2 HIS 14 4.366 -5.731 1.704
116 HE1 HIS 14 HE1 HIS 14 1.478 -8.557 0.704
117 HE2 HIS 14 HE2 HIS 14 3.354 -8.085 2.403
118 H LEU 15 H LEU 15 4.680 -1.854 2.041
119 HA LEU 15 HA LEU 15 6.840 -1.143 2.517
120 HB2 LEU 15 HB2 LEU 15 7.765 -3.943 1.618
121 HB3 LEU 15 HB3 LEU 15 8.674 -2.786 2.550
122 HG LEU 15 HG LEU 15 6.916 -3.019 4.478
123 HD11 LEU 15 HD11 LEU 15 5.057 -4.318 3.209
124 HD12 LEU 15 HD12 LEU 15 5.724 -5.360 4.461
125 HD13 LEU 15 HD13 LEU 15 6.200 -5.592 2.774
126 HD21 LEU 15 HD21 LEU 15 8.676 -5.474 3.586
127 HD22 LEU 15 HD22 LEU 15 9.267 -4.069 4.484
128 HD23 LEU 15 HD23 LEU 15 8.114 -5.185 5.239
129 H ASN 16 H ASN 16 5.893 -0.260 0.018
130 HA ASN 16 HA ASN 16 6.525 0.725 -1.945
131 HB2 ASN 16 HB2 ASN 16 7.718 1.945 -0.242
132 HB3 ASN 16 HB3 ASN 16 9.146 1.081 -0.595
133 HD21 ASN 16 HD21 ASN 16 8.158 4.277 -2.759
134 HD22 ASN 16 HD22 ASN 16 7.324 3.418 -1.328
135 H GLU 17 H GLU 17 6.036 -1.438 -2.936
136 HA GLU 17 HA GLU 17 6.385 -3.394 -3.915
137 HB2 GLU 17 HB2 GLU 17 7.999 -1.521 -5.561
138 HB3 GLU 17 HB3 GLU 17 7.320 -3.069 -6.052
139 HG2 GLU 17 HG2 GLU 17 5.002 -2.315 -5.495
140 HG3 GLU 17 HG3 GLU 17 5.609 -0.773 -5.011
141 HE2 GLU 17 HE2 GLU 17 6.463 0.556 -6.476
142 H HIS 18 H HIS 18 7.484 -4.293 -1.988
143 HA HIS 18 HA HIS 18 9.114 -5.505 -0.861
144 HB2 HIS 18 HB2 HIS 18 8.208 -6.930 -2.740
145 HB3 HIS 18 HB3 HIS 18 9.646 -6.569 -3.668
146 HD2 HIS 18 HD2 HIS 18 9.500 -9.379 -3.444
147 HE1 HIS 18 HE1 HIS 18 11.375 -9.548 0.273
148 HE2 HIS 18 HE2 HIS 18 10.724 -11.032 -1.729
149 H ALA 19 H ALA 19 10.177 -3.367 -0.492
150 HA ALA 19 HA ALA 19 12.068 -2.075 -0.117
151 HB1 ALA 19 HB1 ALA 19 13.620 -4.706 -0.433
152 HB2 ALA 19 HB2 ALA 19 12.834 -4.104 1.047
153 HB3 ALA 19 HB3 ALA 19 14.207 -3.220 0.349
154 H HIS 20 H HIS 20 11.873 -0.708 -1.910
155 HA HIS 20 HA HIS 20 13.241 -1.212 -4.429
156 HB2 HIS 20 HB2 HIS 20 11.159 0.227 -4.092
157 HB3 HIS 20 HB3 HIS 20 12.188 1.486 -3.432
158 HD2 HIS 20 HD2 HIS 20 10.837 2.607 -5.638
159 HE1 HIS 20 HE1 HIS 20 13.572 1.230 -8.463
160 HE2 HIS 20 HE2 HIS 20 11.664 2.934 -8.162
161 HXT HIS 20 HXT HIS 20 16.521 0.051 -3.712
Start of MODEL 15
1 H1 SER 1 H1 SER 1 -11.624 0.624 8.312
2 H2 SER 1 H2 SER 1 -11.737 -0.798 8.372
3 H3 SER 1 H3 SER 1 -12.896 0.352 7.719
4 HA SER 1 HA SER 1 -10.189 -0.336 6.665
5 HB2 SER 1 HB2 SER 1 -12.207 -0.938 5.282
6 HB3 SER 1 HB3 SER 1 -12.458 0.807 5.105
7 HG SER 1 HG SER 1 -10.106 -0.628 4.433
8 H ASP 2 H ASP 2 -10.481 1.545 8.761
9 HA ASP 2 HA ASP 2 -8.978 3.790 7.549
10 HB2 ASP 2 HB2 ASP 2 -11.670 4.306 7.777
11 HB3 ASP 2 HB3 ASP 2 -11.305 4.519 9.467
12 HD2 ASP 2 HD2 ASP 2 -9.943 7.667 9.043
13 H THR 3 H THR 3 -8.246 1.669 9.293
14 HA THR 3 HA THR 3 -7.778 2.278 11.991
15 HB THR 3 HB THR 3 -7.471 0.095 11.194
16 HG1 THR 3 HG1 THR 3 -5.007 1.113 12.122
17 HG21 THR 3 HG21 THR 3 -5.505 -0.722 9.914
18 HG22 THR 3 HG22 THR 3 -4.950 0.951 9.646
19 HG23 THR 3 HG23 THR 3 -6.481 0.398 8.936
20 H ARG 4 H ARG 4 -5.303 3.119 9.557
21 HA ARG 4 HA ARG 4 -3.988 4.929 11.576
22 HB2 ARG 4 HB2 ARG 4 -2.772 3.534 9.108
23 HB3 ARG 4 HB3 ARG 4 -1.908 4.671 10.093
24 HG2 ARG 4 HG2 ARG 4 -1.354 3.157 11.695
25 HG3 ARG 4 HG3 ARG 4 -2.970 2.548 11.868
26 HD2 ARG 4 HD2 ARG 4 -2.700 1.075 9.769
27 HD3 ARG 4 HD3 ARG 4 -1.072 1.675 9.537
28 HE ARG 4 HE ARG 4 -1.219 0.692 12.231
29 HH11 ARG 4 HH11 ARG 4 -0.753 -2.248 9.505
30 HH12 ARG 4 HH12 ARG 4 -1.390 -0.624 8.939
31 HH21 ARG 4 HH21 ARG 4 -0.274 -2.576 11.541
32 HH22 ARG 4 HH22 ARG 4 -0.481 -1.248 12.790
33 H TYR 5 H TYR 5 -6.236 5.799 10.283
34 HA TYR 5 HA TYR 5 -7.056 7.816 9.333
35 HB2 TYR 5 HB2 TYR 5 -5.221 9.001 10.257
36 HB3 TYR 5 HB3 TYR 5 -4.216 8.516 8.931
37 HD1 TYR 5 HD1 TYR 5 -7.417 10.396 9.682
38 HD2 TYR 5 HD2 TYR 5 -4.049 10.039 7.025
39 HE1 TYR 5 HE1 TYR 5 -8.111 12.443 8.514
40 HE2 TYR 5 HE2 TYR 5 -4.754 12.086 5.868
41 HH TYR 5 HH TYR 5 -6.248 13.727 5.757
42 H ASN 6 H ASN 6 -7.623 5.592 8.008
43 HA ASN 6 HA ASN 6 -8.445 4.936 5.953
44 HB2 ASN 6 HB2 ASN 6 -8.361 7.453 5.217
45 HB3 ASN 6 HB3 ASN 6 -6.905 7.026 4.354
46 HD21 ASN 6 HD21 ASN 6 -10.535 5.728 2.884
47 HD22 ASN 6 HD22 ASN 6 -10.379 6.403 4.583
48 H LYS 7 H LYS 7 -6.569 3.347 7.092
49 HA LYS 7 HA LYS 7 -4.985 1.617 6.562
50 HB2 LYS 7 HB2 LYS 7 -5.523 2.216 3.665
51 HB3 LYS 7 HB3 LYS 7 -4.827 0.779 4.393
52 HG2 LYS 7 HG2 LYS 7 -7.735 1.691 4.695
53 HG3 LYS 7 HG3 LYS 7 -7.153 0.428 3.638
54 HD2 LYS 7 HD2 LYS 7 -7.120 0.378 6.712
55 HD3 LYS 7 HD3 LYS 7 -8.254 -0.465 5.687
56 HE2 LYS 7 HE2 LYS 7 -5.223 -1.081 5.818
57 HE3 LYS 7 HE3 LYS 7 -6.484 -1.959 6.673
58 HZ1 LYS 7 HZ1 LYS 7 -7.438 -2.585 4.550
59 HZ2 LYS 7 HZ2 LYS 7 -6.234 -1.768 3.726
60 HZ3 LYS 7 HZ3 LYS 7 -5.838 -3.061 4.643
61 H ASP 8 H ASP 8 -3.881 4.662 6.375
62 HA ASP 8 HA ASP 8 -1.656 5.717 5.604
63 HB2 ASP 8 HB2 ASP 8 -1.373 4.926 7.713
64 HB3 ASP 8 HB3 ASP 8 -1.345 3.254 7.209
65 HD2 ASP 8 HD2 ASP 8 2.074 3.178 6.792
66 H PHE 9 H PHE 9 -3.071 4.752 3.511
67 HA PHE 9 HA PHE 9 -2.980 4.182 1.269
68 HB2 PHE 9 HB2 PHE 9 -1.305 5.901 1.491
69 HB3 PHE 9 HB3 PHE 9 -0.072 4.672 1.607
70 HD1 PHE 9 HD1 PHE 9 1.178 4.548 -0.377
71 HD2 PHE 9 HD2 PHE 9 -3.000 5.397 -0.682
72 HE1 PHE 9 HE1 PHE 9 1.398 4.834 -2.903
73 HE2 PHE 9 HE2 PHE 9 -2.754 5.626 -3.211
74 HZ PHE 9 HZ PHE 9 -0.567 5.340 -4.230
75 H ILE 10 H ILE 10 -3.224 1.504 3.068
76 HA ILE 10 HA ILE 10 -2.478 -0.564 3.348
77 HB ILE 10 HB ILE 10 -2.729 0.013 0.484
78 HG12 ILE 10 HG12 ILE 10 -4.748 -1.564 1.973
79 HG13 ILE 10 HG13 ILE 10 -4.615 0.103 2.435
80 HG21 ILE 10 HG21 ILE 10 -2.572 -2.833 1.659
81 HG22 ILE 10 HG22 ILE 10 -1.493 -2.147 0.417
82 HG23 ILE 10 HG23 ILE 10 -3.188 -2.456 0.029
83 HD11 ILE 10 HD11 ILE 10 -5.183 -0.718 -0.436
84 HD12 ILE 10 HD12 ILE 10 -4.967 0.949 0.181
85 HD13 ILE 10 HD13 ILE 10 -6.334 -0.033 0.760
86 H ASN 11 H ASN 11 -0.665 0.061 4.565
87 HA ASN 11 HA ASN 11 1.623 0.057 5.219
88 HB2 ASN 11 HB2 ASN 11 0.874 -2.296 4.830
89 HB3 ASN 11 HB3 ASN 11 1.737 -2.225 3.320
90 HD21 ASN 11 HD21 ASN 11 3.854 -2.602 6.841
91 HD22 ASN 11 HD22 ASN 11 2.086 -2.108 6.816
92 H ASN 12 H ASN 12 1.102 1.956 2.595
93 HA ASN 12 HA ASN 12 2.339 3.181 1.159
94 HB2 ASN 12 HB2 ASN 12 3.510 3.769 3.176
95 HB3 ASN 12 HB3 ASN 12 4.638 2.529 2.911
96 HD21 ASN 12 HD21 ASN 12 5.138 6.100 1.217
97 HD22 ASN 12 HD22 ASN 12 3.774 5.395 2.271
98 H LYS 13 H LYS 13 1.461 1.241 -0.105
99 HA LYS 13 HA LYS 13 1.653 -0.213 -1.895
100 HB2 LYS 13 HB2 LYS 13 4.331 1.170 -2.419
101 HB3 LYS 13 HB3 LYS 13 3.543 0.089 -3.546
102 HG2 LYS 13 HG2 LYS 13 2.446 2.783 -2.604
103 HG3 LYS 13 HG3 LYS 13 3.224 2.472 -4.137
104 HD2 LYS 13 HD2 LYS 13 0.524 1.314 -3.213
105 HD3 LYS 13 HD3 LYS 13 0.735 2.636 -4.332
106 HE2 LYS 13 HE2 LYS 13 1.607 -0.286 -4.874
107 HE3 LYS 13 HE3 LYS 13 0.132 0.470 -5.458
108 HZ1 LYS 13 HZ1 LYS 13 2.862 1.341 -6.173
109 HZ2 LYS 13 HZ2 LYS 13 1.444 2.029 -6.731
110 HZ3 LYS 13 HZ3 LYS 13 1.802 0.488 -7.143
111 H HIS 14 H HIS 14 2.161 -1.428 0.471
112 HA HIS 14 HA HIS 14 3.021 -3.400 1.427
113 HB2 HIS 14 HB2 HIS 14 1.866 -4.348 -0.640
114 HB3 HIS 14 HB3 HIS 14 3.430 -4.423 -1.435
115 HD2 HIS 14 HD2 HIS 14 4.555 -6.793 -1.157
116 HE1 HIS 14 HE1 HIS 14 3.074 -7.895 2.571
117 HE2 HIS 14 HE2 HIS 14 4.575 -8.731 0.658
118 H LEU 15 H LEU 15 4.687 -1.764 2.053
119 HA LEU 15 HA LEU 15 6.870 -1.095 2.501
120 HB2 LEU 15 HB2 LEU 15 7.791 -3.911 1.681
121 HB3 LEU 15 HB3 LEU 15 8.631 -2.740 2.659
122 HG LEU 15 HG LEU 15 6.621 -3.005 4.416
123 HD11 LEU 15 HD11 LEU 15 6.405 -5.689 2.751
124 HD12 LEU 15 HD12 LEU 15 5.699 -5.467 4.355
125 HD13 LEU 15 HD13 LEU 15 5.092 -4.536 2.991
126 HD21 LEU 15 HD21 LEU 15 9.035 -3.780 4.806
127 HD22 LEU 15 HD22 LEU 15 7.930 -5.017 5.424
128 HD23 LEU 15 HD23 LEU 15 8.759 -5.259 3.879
129 H ASN 16 H ASN 16 5.937 -0.183 0.021
130 HA ASN 16 HA ASN 16 6.604 0.748 -1.962
131 HB2 ASN 16 HB2 ASN 16 7.905 1.907 -0.323
132 HB3 ASN 16 HB3 ASN 16 9.258 0.911 -0.636
133 HD21 ASN 16 HD21 ASN 16 8.595 4.108 -2.903
134 HD22 ASN 16 HD22 ASN 16 7.657 3.374 -1.469
135 H GLU 17 H GLU 17 5.940 -1.434 -2.866
136 HA GLU 17 HA GLU 17 6.162 -3.485 -3.738
137 HB2 GLU 17 HB2 GLU 17 7.639 -1.684 -5.586
138 HB3 GLU 17 HB3 GLU 17 6.920 -3.241 -5.976
139 HG2 GLU 17 HG2 GLU 17 4.656 -2.455 -5.248
140 HG3 GLU 17 HG3 GLU 17 5.308 -0.903 -4.856
141 HE2 GLU 17 HE2 GLU 17 5.462 0.301 -8.101
142 H HIS 18 H HIS 18 7.402 -4.396 -1.920
143 HA HIS 18 HA HIS 18 9.094 -5.603 -0.902
144 HB2 HIS 18 HB2 HIS 18 8.226 -7.002 -2.780
145 HB3 HIS 18 HB3 HIS 18 9.590 -6.526 -3.764
146 HD2 HIS 18 HD2 HIS 18 9.621 -9.350 -3.623
147 HE1 HIS 18 HE1 HIS 18 11.745 -9.495 -0.041
148 HE2 HIS 18 HE2 HIS 18 11.058 -10.965 -2.041
149 H ALA 19 H ALA 19 10.223 -3.706 -0.159
150 HA ALA 19 HA ALA 19 13.023 -3.497 -1.144
151 HB1 ALA 19 HB1 ALA 19 11.815 -1.707 -2.391
152 HB2 ALA 19 HB2 ALA 19 11.196 -1.045 -0.856
153 HB3 ALA 19 HB3 ALA 19 12.940 -1.023 -1.204
154 H HIS 20 H HIS 20 12.633 -1.244 0.838
155 HA HIS 20 HA HIS 20 13.848 -2.536 3.135
156 HB2 HIS 20 HB2 HIS 20 14.182 -0.101 2.409
157 HB3 HIS 20 HB3 HIS 20 12.658 0.291 3.182
158 HD2 HIS 20 HD2 HIS 20 14.631 1.904 4.391
159 HE1 HIS 20 HE1 HIS 20 15.795 -0.981 7.162
160 HE2 HIS 20 HE2 HIS 20 15.962 1.544 6.685
161 HXT HIS 20 HXT HIS 20 11.064 -3.513 5.171
Start of MODEL 16
1 H1 SER 1 H1 SER 1 -11.206 3.903 -1.999
2 H2 SER 1 H2 SER 1 -10.976 5.185 -2.583
3 H3 SER 1 H3 SER 1 -12.122 3.952 -3.094
4 HA SER 1 HA SER 1 -12.163 5.582 -0.594
5 HB2 SER 1 HB2 SER 1 -14.015 5.896 -2.281
6 HB3 SER 1 HB3 SER 1 -14.493 4.235 -1.886
7 HG SER 1 HG SER 1 -14.672 4.893 0.293
8 H ASP 2 H ASP 2 -10.573 3.223 -0.772
9 HA ASP 2 HA ASP 2 -11.228 1.951 1.714
10 HB2 ASP 2 HB2 ASP 2 -12.859 0.628 0.001
11 HB3 ASP 2 HB3 ASP 2 -11.412 -0.117 -0.604
12 HD2 ASP 2 HD2 ASP 2 -13.158 -1.557 2.589
13 H THR 3 H THR 3 -9.052 3.083 1.674
14 HA THR 3 HA THR 3 -6.908 2.270 0.411
15 HB THR 3 HB THR 3 -6.622 3.024 3.265
16 HG1 THR 3 HG1 THR 3 -8.432 4.179 2.592
17 HG21 THR 3 HG21 THR 3 -4.664 3.034 1.619
18 HG22 THR 3 HG22 THR 3 -5.022 4.679 2.248
19 HG23 THR 3 HG23 THR 3 -5.572 4.193 0.614
20 H ARG 4 H ARG 4 -8.262 0.101 2.808
21 HA ARG 4 HA ARG 4 -5.822 -1.309 3.451
22 HB2 ARG 4 HB2 ARG 4 -8.646 -2.621 3.366
23 HB3 ARG 4 HB3 ARG 4 -7.293 -3.183 4.305
24 HG2 ARG 4 HG2 ARG 4 -9.018 -0.690 4.779
25 HG3 ARG 4 HG3 ARG 4 -9.022 -2.151 5.712
26 HD2 ARG 4 HD2 ARG 4 -6.654 -1.670 6.592
27 HD3 ARG 4 HD3 ARG 4 -6.507 -0.275 5.565
28 HE ARG 4 HE ARG 4 -8.049 -0.501 8.075
29 HH11 ARG 4 HH11 ARG 4 -8.308 2.955 6.004
30 HH12 ARG 4 HH12 ARG 4 -7.631 1.476 5.154
31 HH21 ARG 4 HH21 ARG 4 -8.806 1.295 8.980
32 HH22 ARG 4 HH22 ARG 4 -8.927 2.857 8.023
33 H TYR 5 H TYR 5 -8.426 -2.226 1.169
34 HA TYR 5 HA TYR 5 -6.974 -4.286 -0.194
35 HB2 TYR 5 HB2 TYR 5 -9.134 -2.619 -1.443
36 HB3 TYR 5 HB3 TYR 5 -8.553 -4.142 -1.986
37 HD1 TYR 5 HD1 TYR 5 -11.338 -2.846 -0.535
38 HD2 TYR 5 HD2 TYR 5 -8.564 -6.074 0.116
39 HE1 TYR 5 HE1 TYR 5 -13.056 -4.081 0.704
40 HE2 TYR 5 HE2 TYR 5 -10.296 -7.301 1.349
41 HH TYR 5 HH TYR 5 -12.389 -7.300 2.089
42 H ASN 6 H ASN 6 -6.846 -0.805 -0.655
43 HA ASN 6 HA ASN 6 -5.651 -0.553 -3.250
44 HB2 ASN 6 HB2 ASN 6 -6.646 1.243 -1.469
45 HB3 ASN 6 HB3 ASN 6 -5.026 1.332 -0.876
46 HD21 ASN 6 HD21 ASN 6 -5.927 3.065 -4.516
47 HD22 ASN 6 HD22 ASN 6 -7.046 1.832 -3.747
48 H LYS 7 H LYS 7 -4.124 -1.690 -0.350
49 HA LYS 7 HA LYS 7 -1.938 -2.096 0.387
50 HB2 LYS 7 HB2 LYS 7 -0.824 -1.600 -2.395
51 HB3 LYS 7 HB3 LYS 7 -0.187 -2.608 -1.103
52 HG2 LYS 7 HG2 LYS 7 -2.705 -3.199 -2.773
53 HG3 LYS 7 HG3 LYS 7 -1.131 -3.909 -3.044
54 HD2 LYS 7 HD2 LYS 7 -2.841 -4.310 -0.519
55 HD3 LYS 7 HD3 LYS 7 -2.830 -5.401 -1.873
56 HE2 LYS 7 HE2 LYS 7 -0.306 -4.810 -0.171
57 HE3 LYS 7 HE3 LYS 7 -1.426 -6.133 0.136
58 HZ1 LYS 7 HZ1 LYS 7 0.423 -6.862 -1.170
59 HZ2 LYS 7 HZ2 LYS 7 -0.971 -6.994 -2.081
60 HZ3 LYS 7 HZ3 LYS 7 0.074 -5.777 -2.392
61 H ASP 8 H ASP 8 -2.739 0.989 -0.594
62 HA ASP 8 HA ASP 8 -0.147 2.391 -0.152
63 HB2 ASP 8 HB2 ASP 8 -1.936 3.407 -1.529
64 HB3 ASP 8 HB3 ASP 8 -2.932 3.504 -0.078
65 HD2 ASP 8 HD2 ASP 8 -2.552 4.982 1.326
66 H PHE 9 H PHE 9 -2.984 1.454 1.739
67 HA PHE 9 HA PHE 9 -2.106 2.506 4.248
68 HB2 PHE 9 HB2 PHE 9 -4.504 1.906 3.740
69 HB3 PHE 9 HB3 PHE 9 -4.052 0.244 3.987
70 HD1 PHE 9 HD1 PHE 9 -3.580 -0.600 6.268
71 HD2 PHE 9 HD2 PHE 9 -4.611 3.491 5.608
72 HE1 PHE 9 HE1 PHE 9 -4.075 -0.310 8.755
73 HE2 PHE 9 HE2 PHE 9 -5.101 3.755 8.101
74 HZ PHE 9 HZ PHE 9 -4.819 1.850 9.584
75 H ILE 10 H ILE 10 -1.920 -0.892 2.894
76 HA ILE 10 HA ILE 10 -0.230 -2.021 4.820
77 HB ILE 10 HB ILE 10 -0.766 -2.893 2.043
78 HG12 ILE 10 HG12 ILE 10 -2.002 -4.052 4.513
79 HG13 ILE 10 HG13 ILE 10 -2.748 -2.647 3.777
80 HG21 ILE 10 HG21 ILE 10 1.284 -4.100 2.826
81 HG22 ILE 10 HG22 ILE 10 -0.079 -5.218 2.754
82 HG23 ILE 10 HG23 ILE 10 0.451 -4.565 4.324
83 HD11 ILE 10 HD11 ILE 10 -2.364 -5.319 2.325
84 HD12 ILE 10 HD12 ILE 10 -3.888 -4.619 2.951
85 HD13 ILE 10 HD13 ILE 10 -3.022 -3.815 1.621
86 H ASN 11 H ASN 11 1.014 -0.513 5.061
87 HA ASN 11 HA ASN 11 3.209 0.551 5.431
88 HB2 ASN 11 HB2 ASN 11 3.514 -1.867 5.695
89 HB3 ASN 11 HB3 ASN 11 4.194 -1.887 4.092
90 HD21 ASN 11 HD21 ASN 11 6.406 -0.419 7.270
91 HD22 ASN 11 HD22 ASN 11 4.610 -0.779 7.396
92 H ASN 12 H ASN 12 1.734 1.463 2.736
93 HA ASN 12 HA ASN 12 2.153 2.986 1.207
94 HB2 ASN 12 HB2 ASN 12 3.662 4.069 2.697
95 HB3 ASN 12 HB3 ASN 12 4.947 3.117 2.132
96 HD21 ASN 12 HD21 ASN 12 3.955 6.497 0.264
97 HD22 ASN 12 HD22 ASN 12 3.206 5.600 1.715
98 H LYS 13 H LYS 13 1.444 0.901 0.258
99 HA LYS 13 HA LYS 13 1.269 -0.318 -1.660
100 HB2 LYS 13 HB2 LYS 13 3.575 1.296 -2.811
101 HB3 LYS 13 HB3 LYS 13 2.568 0.188 -3.726
102 HG2 LYS 13 HG2 LYS 13 1.563 2.721 -2.290
103 HG3 LYS 13 HG3 LYS 13 1.953 2.629 -3.991
104 HD2 LYS 13 HD2 LYS 13 -0.268 1.006 -2.608
105 HD3 LYS 13 HD3 LYS 13 -0.531 2.525 -3.415
106 HE2 LYS 13 HE2 LYS 13 0.458 -0.065 -4.806
107 HE3 LYS 13 HE3 LYS 13 -1.209 0.496 -4.767
108 HZ1 LYS 13 HZ1 LYS 13 -0.135 1.121 -6.797
109 HZ2 LYS 13 HZ2 LYS 13 1.032 2.001 -5.988
110 HZ3 LYS 13 HZ3 LYS 13 -0.522 2.503 -5.942
111 H HIS 14 H HIS 14 1.754 -1.881 -0.128
112 HA HIS 14 HA HIS 14 2.702 -3.906 0.570
113 HB2 HIS 14 HB2 HIS 14 1.970 -4.426 -1.836
114 HB3 HIS 14 HB3 HIS 14 3.656 -4.287 -2.313
115 HD2 HIS 14 HD2 HIS 14 4.107 -6.895 -2.784
116 HE1 HIS 14 HE1 HIS 14 3.062 -8.437 0.938
117 HE2 HIS 14 HE2 HIS 14 4.093 -9.111 -1.321
118 H LEU 15 H LEU 15 4.109 -2.196 1.699
119 HA LEU 15 HA LEU 15 6.155 -1.520 2.573
120 HB2 LEU 15 HB2 LEU 15 7.225 -4.254 1.653
121 HB3 LEU 15 HB3 LEU 15 7.962 -3.180 2.808
122 HG LEU 15 HG LEU 15 5.918 -3.530 4.396
123 HD11 LEU 15 HD11 LEU 15 4.700 -5.838 3.981
124 HD12 LEU 15 HD12 LEU 15 5.370 -5.875 2.347
125 HD13 LEU 15 HD13 LEU 15 4.215 -4.619 2.809
126 HD21 LEU 15 HD21 LEU 15 6.922 -5.801 5.142
127 HD22 LEU 15 HD22 LEU 15 8.213 -4.684 4.670
128 HD23 LEU 15 HD23 LEU 15 7.722 -5.982 3.575
129 H ASN 16 H ASN 16 5.617 -0.432 0.060
130 HA ASN 16 HA ASN 16 6.569 0.674 -1.739
131 HB2 ASN 16 HB2 ASN 16 7.446 1.792 0.198
132 HB3 ASN 16 HB3 ASN 16 8.903 0.906 0.081
133 HD21 ASN 16 HD21 ASN 16 8.438 4.220 -2.061
134 HD22 ASN 16 HD22 ASN 16 7.302 3.320 -0.887
135 H GLU 17 H GLU 17 6.278 -1.452 -2.937
136 HA GLU 17 HA GLU 17 6.786 -3.327 -3.952
137 HB2 GLU 17 HB2 GLU 17 8.854 -1.500 -5.054
138 HB3 GLU 17 HB3 GLU 17 8.221 -2.980 -5.766
139 HG2 GLU 17 HG2 GLU 17 5.885 -2.079 -5.741
140 HG3 GLU 17 HG3 GLU 17 6.462 -0.605 -5.054
141 HE2 GLU 17 HE2 GLU 17 6.462 -2.597 -7.764
142 H HIS 18 H HIS 18 7.308 -4.499 -1.972
143 HA HIS 18 HA HIS 18 8.459 -5.937 -0.630
144 HB2 HIS 18 HB2 HIS 18 8.411 -7.003 -2.863
145 HB3 HIS 18 HB3 HIS 18 10.048 -6.464 -3.168
146 HD2 HIS 18 HD2 HIS 18 10.042 -9.275 -3.456
147 HE1 HIS 18 HE1 HIS 18 10.631 -10.042 0.597
148 HE2 HIS 18 HE2 HIS 18 10.781 -11.172 -1.713
149 H ALA 19 H ALA 19 9.279 -4.701 0.928
150 HA ALA 19 HA ALA 19 10.868 -4.052 2.464
151 HB1 ALA 19 HB1 ALA 19 13.244 -4.640 2.362
152 HB2 ALA 19 HB2 ALA 19 13.111 -5.107 0.652
153 HB3 ALA 19 HB3 ALA 19 12.237 -6.028 1.900
154 H HIS 20 H HIS 20 10.669 -1.942 2.627
155 HA HIS 20 HA HIS 20 11.535 0.014 0.672
156 HB2 HIS 20 HB2 HIS 20 9.620 0.250 2.346
157 HB3 HIS 20 HB3 HIS 20 10.800 0.563 3.603
158 HD2 HIS 20 HD2 HIS 20 9.052 2.788 3.492
159 HE1 HIS 20 HE1 HIS 20 11.174 4.735 0.485
160 HE2 HIS 20 HE2 HIS 20 9.375 5.150 2.278
161 HXT HIS 20 HXT HIS 20 14.943 0.602 1.634
Start of MODEL 17
1 H1 SER 1 H1 SER 1 1.235 9.801 5.787
2 H2 SER 1 H2 SER 1 1.374 8.524 6.411
3 H3 SER 1 H3 SER 1 0.345 8.964 5.049
4 HA SER 1 HA SER 1 0.086 9.873 7.881
5 HB2 SER 1 HB2 SER 1 1.304 11.455 6.243
6 HB3 SER 1 HB3 SER 1 -0.290 11.655 5.507
7 HG SER 1 HG SER 1 0.346 12.084 8.235
8 H ASP 2 H ASP 2 -1.434 7.720 6.949
9 HA ASP 2 HA ASP 2 -4.171 8.835 7.193
10 HB2 ASP 2 HB2 ASP 2 -3.045 7.268 4.782
11 HB3 ASP 2 HB3 ASP 2 -4.601 6.826 5.312
12 HD2 ASP 2 HD2 ASP 2 -2.721 9.005 3.788
13 H THR 3 H THR 3 -2.913 7.574 9.383
14 HA THR 3 HA THR 3 -2.324 5.407 10.297
15 HB THR 3 HB THR 3 -3.113 7.602 11.267
16 HG1 THR 3 HG1 THR 3 -2.630 5.848 12.542
17 HG21 THR 3 HG21 THR 3 -5.956 6.379 11.222
18 HG22 THR 3 HG22 THR 3 -5.420 7.750 10.238
19 HG23 THR 3 HG23 THR 3 -5.454 7.895 12.011
20 H ARG 4 H ARG 4 -4.682 4.770 11.571
21 HA ARG 4 HA ARG 4 -5.044 1.987 10.612
22 HB2 ARG 4 HB2 ARG 4 -6.366 3.437 13.024
23 HB3 ARG 4 HB3 ARG 4 -6.699 1.781 12.610
24 HG2 ARG 4 HG2 ARG 4 -5.160 1.506 14.248
25 HG3 ARG 4 HG3 ARG 4 -4.198 1.243 12.813
26 HD2 ARG 4 HD2 ARG 4 -3.166 3.589 13.045
27 HD3 ARG 4 HD3 ARG 4 -4.242 3.969 14.380
28 HE ARG 4 HE ARG 4 -2.829 1.545 15.041
29 HH11 ARG 4 HH11 ARG 4 -1.139 1.553 16.371
30 HH12 ARG 4 HH12 ARG 4 -0.186 3.090 16.679
31 HH21 ARG 4 HH21 ARG 4 -0.713 4.912 15.740
32 HH22 ARG 4 HH22 ARG 4 -2.140 4.998 14.591
33 H TYR 5 H TYR 5 -7.237 4.709 11.061
34 HA TYR 5 HA TYR 5 -9.626 3.440 9.994
35 HB2 TYR 5 HB2 TYR 5 -9.841 5.385 11.504
36 HB3 TYR 5 HB3 TYR 5 -9.218 6.396 10.219
37 HD1 TYR 5 HD1 TYR 5 -10.738 7.257 8.511
38 HD2 TYR 5 HD2 TYR 5 -12.080 4.138 11.155
39 HE1 TYR 5 HE1 TYR 5 -13.034 7.544 7.693
40 HE2 TYR 5 HE2 TYR 5 -14.376 4.439 10.331
41 HH TYR 5 HH TYR 5 -15.145 6.868 7.835
42 H ASN 6 H ASN 6 -7.281 5.593 8.385
43 HA ASN 6 HA ASN 6 -8.609 5.042 5.764
44 HB2 ASN 6 HB2 ASN 6 -6.619 7.267 6.348
45 HB3 ASN 6 HB3 ASN 6 -7.283 6.929 4.778
46 HD21 ASN 6 HD21 ASN 6 -10.512 8.413 5.554
47 HD22 ASN 6 HD22 ASN 6 -9.672 7.147 4.526
48 H LYS 7 H LYS 7 -6.461 3.172 7.221
49 HA LYS 7 HA LYS 7 -4.913 1.605 6.448
50 HB2 LYS 7 HB2 LYS 7 -5.463 2.363 3.605
51 HB3 LYS 7 HB3 LYS 7 -4.865 0.858 4.297
52 HG2 LYS 7 HG2 LYS 7 -7.709 1.952 4.477
53 HG3 LYS 7 HG3 LYS 7 -7.155 0.574 3.565
54 HD2 LYS 7 HD2 LYS 7 -7.597 -0.819 5.285
55 HD3 LYS 7 HD3 LYS 7 -6.407 -0.026 6.303
56 HE2 LYS 7 HE2 LYS 7 -8.127 1.634 7.076
57 HE3 LYS 7 HE3 LYS 7 -9.341 0.898 6.025
58 HZ1 LYS 7 HZ1 LYS 7 -9.075 -1.158 7.273
59 HZ2 LYS 7 HZ2 LYS 7 -9.483 0.103 8.292
60 HZ3 LYS 7 HZ3 LYS 7 -7.942 -0.443 8.272
61 H ASP 8 H ASP 8 -3.860 4.707 6.335
62 HA ASP 8 HA ASP 8 -1.600 5.747 5.634
63 HB2 ASP 8 HB2 ASP 8 -1.394 4.893 7.739
64 HB3 ASP 8 HB3 ASP 8 -1.345 3.244 7.184
65 HD2 ASP 8 HD2 ASP 8 0.483 2.458 6.494
66 H PHE 9 H PHE 9 -2.988 4.857 3.491
67 HA PHE 9 HA PHE 9 -2.846 4.338 1.235
68 HB2 PHE 9 HB2 PHE 9 -1.157 6.026 1.539
69 HB3 PHE 9 HB3 PHE 9 0.056 4.778 1.663
70 HD1 PHE 9 HD1 PHE 9 -2.800 5.543 -0.708
71 HD2 PHE 9 HD2 PHE 9 1.376 4.740 -0.272
72 HE1 PHE 9 HE1 PHE 9 -2.467 5.832 -3.218
73 HE2 PHE 9 HE2 PHE 9 1.682 5.084 -2.782
74 HZ PHE 9 HZ PHE 9 -0.243 5.597 -4.165
75 H ILE 10 H ILE 10 -3.160 1.631 2.978
76 HA ILE 10 HA ILE 10 -2.461 -0.452 3.234
77 HB ILE 10 HB ILE 10 -2.654 0.179 0.376
78 HG12 ILE 10 HG12 ILE 10 -4.734 -1.374 1.806
79 HG13 ILE 10 HG13 ILE 10 -4.570 0.283 2.301
80 HG21 ILE 10 HG21 ILE 10 -3.162 -2.271 -0.125
81 HG22 ILE 10 HG22 ILE 10 -2.583 -2.687 1.508
82 HG23 ILE 10 HG23 ILE 10 -1.468 -2.009 0.296
83 HD11 ILE 10 HD11 ILE 10 -5.110 -0.481 -0.595
84 HD12 ILE 10 HD12 ILE 10 -6.265 0.213 0.593
85 HD13 ILE 10 HD13 ILE 10 -4.867 1.172 0.053
86 H ASN 11 H ASN 11 -0.647 0.122 4.481
87 HA ASN 11 HA ASN 11 1.631 0.068 5.164
88 HB2 ASN 11 HB2 ASN 11 0.842 -2.268 4.715
89 HB3 ASN 11 HB3 ASN 11 1.738 -2.181 3.227
90 HD21 ASN 11 HD21 ASN 11 3.769 -2.676 6.785
91 HD22 ASN 11 HD22 ASN 11 2.003 -2.173 6.730
92 H ASN 12 H ASN 12 1.185 2.035 2.582
93 HA ASN 12 HA ASN 12 2.459 3.250 1.177
94 HB2 ASN 12 HB2 ASN 12 3.620 3.768 3.220
95 HB3 ASN 12 HB3 ASN 12 4.731 2.515 2.931
96 HD21 ASN 12 HD21 ASN 12 5.302 6.119 1.333
97 HD22 ASN 12 HD22 ASN 12 3.918 5.413 2.359
98 H LYS 13 H LYS 13 1.559 1.335 -0.118
99 HA LYS 13 HA LYS 13 1.731 -0.081 -1.938
100 HB2 LYS 13 HB2 LYS 13 4.421 1.277 -2.452
101 HB3 LYS 13 HB3 LYS 13 3.607 0.235 -3.596
102 HG2 LYS 13 HG2 LYS 13 2.565 2.926 -2.577
103 HG3 LYS 13 HG3 LYS 13 3.324 2.644 -4.126
104 HD2 LYS 13 HD2 LYS 13 0.608 1.479 -3.231
105 HD3 LYS 13 HD3 LYS 13 0.844 2.878 -4.263
106 HE2 LYS 13 HE2 LYS 13 1.983 1.422 -6.016
107 HE3 LYS 13 HE3 LYS 13 1.704 -0.001 -5.003
108 HZ1 LYS 13 HZ1 LYS 13 -0.665 0.431 -5.154
109 HZ2 LYS 13 HZ2 LYS 13 0.004 0.276 -6.677
110 HZ3 LYS 13 HZ3 LYS 13 -0.398 1.763 -6.128
111 H HIS 14 H HIS 14 2.170 -1.376 0.353
112 HA HIS 14 HA HIS 14 3.002 -3.375 1.282
113 HB2 HIS 14 HB2 HIS 14 1.900 -4.250 -0.847
114 HB3 HIS 14 HB3 HIS 14 3.487 -4.313 -1.597
115 HD2 HIS 14 HD2 HIS 14 4.555 -6.715 -1.377
116 HE1 HIS 14 HE1 HIS 14 2.998 -7.898 2.294
117 HE2 HIS 14 HE2 HIS 14 4.517 -8.704 0.381
118 H LEU 15 H LEU 15 4.666 -1.771 2.002
119 HA LEU 15 HA LEU 15 6.842 -1.134 2.522
120 HB2 LEU 15 HB2 LEU 15 7.750 -3.943 1.660
121 HB3 LEU 15 HB3 LEU 15 8.585 -2.809 2.684
122 HG LEU 15 HG LEU 15 6.551 -3.081 4.398
123 HD11 LEU 15 HD11 LEU 15 5.563 -5.516 4.252
124 HD12 LEU 15 HD12 LEU 15 6.281 -5.708 2.649
125 HD13 LEU 15 HD13 LEU 15 4.995 -4.528 2.911
126 HD21 LEU 15 HD21 LEU 15 8.628 -5.382 3.819
127 HD22 LEU 15 HD22 LEU 15 7.789 -5.158 5.361
128 HD23 LEU 15 HD23 LEU 15 8.937 -3.938 4.792
129 H ASN 16 H ASN 16 5.989 -0.177 0.026
130 HA ASN 16 HA ASN 16 6.718 0.772 -1.931
131 HB2 ASN 16 HB2 ASN 16 7.967 1.909 -0.239
132 HB3 ASN 16 HB3 ASN 16 9.329 0.917 -0.517
133 HD21 ASN 16 HD21 ASN 16 8.737 4.143 -2.769
134 HD22 ASN 16 HD22 ASN 16 7.759 3.394 -1.371
135 H GLU 17 H GLU 17 6.083 -1.397 -2.890
136 HA GLU 17 HA GLU 17 6.327 -3.435 -3.778
137 HB2 GLU 17 HB2 GLU 17 7.897 -1.623 -5.539
138 HB3 GLU 17 HB3 GLU 17 7.187 -3.171 -5.977
139 HG2 GLU 17 HG2 GLU 17 4.894 -2.375 -5.339
140 HG3 GLU 17 HG3 GLU 17 5.547 -0.835 -4.910
141 HE2 GLU 17 HE2 GLU 17 4.934 -2.994 -7.417
142 H HIS 18 H HIS 18 7.492 -4.379 -1.920
143 HA HIS 18 HA HIS 18 9.140 -5.606 -0.851
144 HB2 HIS 18 HB2 HIS 18 8.330 -6.980 -2.774
145 HB3 HIS 18 HB3 HIS 18 9.734 -6.504 -3.703
146 HD2 HIS 18 HD2 HIS 18 9.740 -9.329 -3.588
147 HE1 HIS 18 HE1 HIS 18 11.732 -9.523 0.066
148 HE2 HIS 18 HE2 HIS 18 11.109 -10.968 -1.972
149 H ALA 19 H ALA 19 10.265 -3.741 -0.040
150 HA ALA 19 HA ALA 19 13.096 -3.536 -0.931
151 HB1 ALA 19 HB1 ALA 19 11.949 -1.725 -2.206
152 HB2 ALA 19 HB2 ALA 19 13.037 -1.061 -0.974
153 HB3 ALA 19 HB3 ALA 19 11.280 -1.070 -0.689
154 H HIS 20 H HIS 20 12.647 -1.296 1.055
155 HA HIS 20 HA HIS 20 13.775 -2.607 3.382
156 HB2 HIS 20 HB2 HIS 20 14.132 -0.164 2.693
157 HB3 HIS 20 HB3 HIS 20 12.583 0.221 3.412
158 HD2 HIS 20 HD2 HIS 20 14.506 1.824 4.706
159 HE1 HIS 20 HE1 HIS 20 15.586 -1.085 7.484
160 HE2 HIS 20 HE2 HIS 20 15.761 1.446 7.039
161 HXT HIS 20 HXT HIS 20 10.926 -3.597 5.320
Start of MODEL 18
1 H1 SER 1 H1 SER 1 -5.904 -0.104 7.892
2 H2 SER 1 H2 SER 1 -6.163 1.300 7.929
3 H3 SER 1 H3 SER 1 -5.907 0.202 9.287
4 HA SER 1 HA SER 1 -3.657 0.060 8.958
5 HB2 SER 1 HB2 SER 1 -4.425 -1.778 7.901
6 HB3 SER 1 HB3 SER 1 -5.078 -0.859 6.555
7 HG SER 1 HG SER 1 -2.890 -0.436 5.920
8 H ASP 2 H ASP 2 -3.862 2.397 9.260
9 HA ASP 2 HA ASP 2 -1.735 3.648 7.604
10 HB2 ASP 2 HB2 ASP 2 -4.192 4.242 6.617
11 HB3 ASP 2 HB3 ASP 2 -4.446 5.118 8.100
12 HD2 ASP 2 HD2 ASP 2 -2.984 7.978 6.953
13 H THR 3 H THR 3 -1.771 2.860 10.353
14 HA THR 3 HA THR 3 -2.084 4.726 12.395
15 HB THR 3 HB THR 3 -1.559 2.433 12.781
16 HG1 THR 3 HG1 THR 3 0.286 4.203 13.974
17 HG21 THR 3 HG21 THR 3 0.392 2.134 11.122
18 HG22 THR 3 HG22 THR 3 0.626 1.429 12.743
19 HG23 THR 3 HG23 THR 3 1.431 2.956 12.306
20 H ARG 4 H ARG 4 1.263 4.479 11.277
21 HA ARG 4 HA ARG 4 1.760 7.252 12.057
22 HB2 ARG 4 HB2 ARG 4 3.677 5.522 10.352
23 HB3 ARG 4 HB3 ARG 4 4.120 6.928 11.267
24 HG2 ARG 4 HG2 ARG 4 3.410 4.135 12.309
25 HG3 ARG 4 HG3 ARG 4 4.954 4.918 12.310
26 HD2 ARG 4 HD2 ARG 4 3.991 6.685 14.031
27 HD3 ARG 4 HD3 ARG 4 2.530 5.742 14.130
28 HE ARG 4 HE ARG 4 5.232 5.063 15.182
29 HH11 ARG 4 HH11 ARG 4 2.240 2.435 15.800
30 HH12 ARG 4 HH12 ARG 4 1.979 3.781 14.582
31 HH21 ARG 4 HH21 ARG 4 5.430 3.455 16.586
32 HH22 ARG 4 HH22 ARG 4 4.061 2.265 16.856
33 H TYR 5 H TYR 5 2.142 5.666 8.941
34 HA TYR 5 HA TYR 5 0.853 7.749 7.388
35 HB2 TYR 5 HB2 TYR 5 3.010 8.912 7.793
36 HB3 TYR 5 HB3 TYR 5 3.817 7.615 6.964
37 HD1 TYR 5 HD1 TYR 5 1.325 10.386 6.515
38 HD2 TYR 5 HD2 TYR 5 3.848 7.552 4.482
39 HE1 TYR 5 HE1 TYR 5 0.903 11.527 4.380
40 HE2 TYR 5 HE2 TYR 5 3.410 8.697 2.355
41 HH TYR 5 HH TYR 5 1.303 11.570 2.196
42 H ASN 6 H ASN 6 -0.143 5.296 7.337
43 HA ASN 6 HA ASN 6 -0.704 3.549 5.856
44 HB2 ASN 6 HB2 ASN 6 1.567 4.334 3.993
45 HB3 ASN 6 HB3 ASN 6 0.454 3.036 3.730
46 HD21 ASN 6 HD21 ASN 6 -2.169 5.203 2.561
47 HD22 ASN 6 HD22 ASN 6 -1.748 3.548 3.238
48 H LYS 7 H LYS 7 0.403 2.858 8.222
49 HA LYS 7 HA LYS 7 1.682 1.188 9.354
50 HB2 LYS 7 HB2 LYS 7 1.495 -0.361 6.827
51 HB3 LYS 7 HB3 LYS 7 1.879 -0.975 8.417
52 HG2 LYS 7 HG2 LYS 7 -0.828 0.137 7.556
53 HG3 LYS 7 HG3 LYS 7 -0.404 -1.551 7.718
54 HD2 LYS 7 HD2 LYS 7 -0.623 0.495 10.003
55 HD3 LYS 7 HD3 LYS 7 -1.770 -0.769 9.605
56 HE2 LYS 7 HE2 LYS 7 -0.029 -2.548 10.161
57 HE3 LYS 7 HE3 LYS 7 1.107 -1.272 10.626
58 HZ1 LYS 7 HZ1 LYS 7 -0.067 -2.134 12.513
59 HZ2 LYS 7 HZ2 LYS 7 -0.498 -0.535 12.293
60 HZ3 LYS 7 HZ3 LYS 7 -1.550 -1.713 11.869
61 H ASP 8 H ASP 8 3.173 3.325 8.392
62 HA ASP 8 HA ASP 8 5.574 3.933 8.001
63 HB2 ASP 8 HB2 ASP 8 5.186 4.011 10.263
64 HB3 ASP 8 HB3 ASP 8 5.181 2.273 10.420
65 HD2 ASP 8 HD2 ASP 8 8.645 4.444 10.234
66 H PHE 9 H PHE 9 5.009 2.613 6.003
67 HA PHE 9 HA PHE 9 6.020 1.833 4.240
68 HB2 PHE 9 HB2 PHE 9 8.044 2.434 5.423
69 HB3 PHE 9 HB3 PHE 9 8.210 0.745 5.867
70 HD1 PHE 9 HD1 PHE 9 7.683 2.927 2.850
71 HD2 PHE 9 HD2 PHE 9 9.736 -0.457 4.459
72 HE1 PHE 9 HE1 PHE 9 9.070 2.740 0.719
73 HE2 PHE 9 HE2 PHE 9 11.118 -0.614 2.315
74 HZ PHE 9 HZ PHE 9 10.701 0.957 0.513
75 H ILE 10 H ILE 10 4.392 -0.279 6.644
76 HA ILE 10 HA ILE 10 4.720 -2.542 4.857
77 HB ILE 10 HB ILE 10 2.707 -2.263 6.972
78 HG12 ILE 10 HG12 ILE 10 5.257 -3.750 7.342
79 HG13 ILE 10 HG13 ILE 10 5.303 -2.037 7.615
80 HG21 ILE 10 HG21 ILE 10 2.134 -4.119 5.440
81 HG22 ILE 10 HG22 ILE 10 2.626 -4.757 7.017
82 HG23 ILE 10 HG23 ILE 10 3.762 -4.809 5.643
83 HD11 ILE 10 HD11 ILE 10 3.426 -3.896 9.168
84 HD12 ILE 10 HD12 ILE 10 3.558 -2.123 9.349
85 HD13 ILE 10 HD13 ILE 10 4.947 -3.148 9.757
86 H ASN 11 H ASN 11 2.020 -0.869 5.470
87 HA ASN 11 HA ASN 11 0.621 -1.323 3.029
88 HB2 ASN 11 HB2 ASN 11 -0.489 -0.613 5.152
89 HB3 ASN 11 HB3 ASN 11 -0.030 1.015 4.757
90 HD21 ASN 11 HD21 ASN 11 -3.183 -0.685 2.735
91 HD22 ASN 11 HD22 ASN 11 -1.994 -1.700 3.697
92 H ASN 12 H ASN 12 3.290 1.112 3.386
93 HA ASN 12 HA ASN 12 2.693 2.633 1.046
94 HB2 ASN 12 HB2 ASN 12 5.413 2.359 2.233
95 HB3 ASN 12 HB3 ASN 12 4.908 3.420 1.046
96 HD21 ASN 12 HD21 ASN 12 3.824 5.882 3.188
97 HD22 ASN 12 HD22 ASN 12 4.164 5.054 1.552
98 H LYS 13 H LYS 13 2.308 0.203 0.517
99 HA LYS 13 HA LYS 13 1.958 -1.122 -1.303
100 HB2 LYS 13 HB2 LYS 13 3.820 0.720 -2.835
101 HB3 LYS 13 HB3 LYS 13 3.075 -0.718 -3.534
102 HG2 LYS 13 HG2 LYS 13 1.450 0.852 -4.065
103 HG3 LYS 13 HG3 LYS 13 0.795 0.119 -2.618
104 HD2 LYS 13 HD2 LYS 13 2.297 2.359 -1.646
105 HD3 LYS 13 HD3 LYS 13 1.618 2.926 -3.156
106 HE2 LYS 13 HE2 LYS 13 -0.705 2.256 -2.353
107 HE3 LYS 13 HE3 LYS 13 -0.002 1.617 -0.863
108 HZ1 LYS 13 HZ1 LYS 13 0.135 4.444 -1.722
109 HZ2 LYS 13 HZ2 LYS 13 -0.843 3.820 -0.519
110 HZ3 LYS 13 HZ3 LYS 13 0.779 3.825 -0.309
111 H HIS 14 H HIS 14 2.900 -2.354 0.503
112 HA HIS 14 HA HIS 14 4.115 -4.216 1.252
113 HB2 HIS 14 HB2 HIS 14 4.395 -4.899 -1.734
114 HB3 HIS 14 HB3 HIS 14 4.804 -5.977 -0.420
115 HD2 HIS 14 HD2 HIS 14 2.717 -6.848 1.246
116 HE1 HIS 14 HE1 HIS 14 -0.268 -6.170 -1.574
117 HE2 HIS 14 HE2 HIS 14 0.188 -7.390 0.645
118 H LEU 15 H LEU 15 5.456 -2.122 1.694
119 HA LEU 15 HA LEU 15 7.558 -1.054 1.929
120 HB2 LEU 15 HB2 LEU 15 8.656 -3.919 1.562
121 HB3 LEU 15 HB3 LEU 15 9.551 -2.558 2.153
122 HG LEU 15 HG LEU 15 7.927 -2.413 4.210
123 HD11 LEU 15 HD11 LEU 15 7.133 -5.276 3.136
124 HD12 LEU 15 HD12 LEU 15 6.799 -4.714 4.777
125 HD13 LEU 15 HD13 LEU 15 6.013 -3.939 3.408
126 HD21 LEU 15 HD21 LEU 15 9.692 -4.987 3.753
127 HD22 LEU 15 HD22 LEU 15 10.307 -3.417 4.280
128 HD23 LEU 15 HD23 LEU 15 9.234 -4.348 5.336
129 H ASN 16 H ASN 16 6.484 -0.449 -0.440
130 HA ASN 16 HA ASN 16 6.909 0.244 -2.613
131 HB2 ASN 16 HB2 ASN 16 8.175 1.729 -1.228
132 HB3 ASN 16 HB3 ASN 16 9.603 0.828 -1.510
133 HD21 ASN 16 HD21 ASN 16 8.511 3.640 -4.088
134 HD22 ASN 16 HD22 ASN 16 7.715 3.001 -2.529
135 H GLU 17 H GLU 17 6.456 -2.073 -3.319
136 HA GLU 17 HA GLU 17 6.866 -4.142 -4.041
137 HB2 GLU 17 HB2 GLU 17 8.232 -2.399 -6.024
138 HB3 GLU 17 HB3 GLU 17 7.639 -4.036 -6.271
139 HG2 GLU 17 HG2 GLU 17 5.313 -3.368 -5.647
140 HG3 GLU 17 HG3 GLU 17 5.835 -1.740 -5.403
141 HE2 GLU 17 HE2 GLU 17 6.514 -0.568 -7.084
142 H HIS 18 H HIS 18 8.181 -4.743 -2.120
143 HA HIS 18 HA HIS 18 9.972 -5.667 -0.980
144 HB2 HIS 18 HB2 HIS 18 9.161 -7.367 -2.633
145 HB3 HIS 18 HB3 HIS 18 10.479 -6.949 -3.702
146 HD2 HIS 18 HD2 HIS 18 10.694 -9.716 -3.177
147 HE1 HIS 18 HE1 HIS 18 12.863 -9.235 0.347
148 HE2 HIS 18 HE2 HIS 18 12.252 -11.004 -1.420
149 H ALA 19 H ALA 19 11.104 -3.733 -0.462
150 HA ALA 19 HA ALA 19 13.186 -2.890 0.047
151 HB1 ALA 19 HB1 ALA 19 14.540 -4.761 -0.880
152 HB2 ALA 19 HB2 ALA 19 14.527 -3.986 -2.486
153 HB3 ALA 19 HB3 ALA 19 15.293 -3.167 -1.108
154 H HIS 20 H HIS 20 13.237 -0.854 -0.075
155 HA HIS 20 HA HIS 20 11.940 0.866 -1.879
156 HB2 HIS 20 HB2 HIS 20 12.902 1.262 0.559
157 HB3 HIS 20 HB3 HIS 20 14.361 1.775 -0.218
158 HD2 HIS 20 HD2 HIS 20 13.398 3.965 1.296
159 HE1 HIS 20 HE1 HIS 20 10.566 5.216 -1.489
160 HE2 HIS 20 HE2 HIS 20 11.770 5.987 0.653
161 HXT HIS 20 HXT HIS 20 14.072 1.681 -4.632
Start of MODEL 19
1 H1 SER 1 H1 SER 1 -0.882 11.742 11.553
2 H2 SER 1 H2 SER 1 -0.188 10.904 12.478
3 H3 SER 1 H3 SER 1 -0.506 10.605 10.777
4 HA SER 1 HA SER 1 -2.476 10.986 12.996
5 HB2 SER 1 HB2 SER 1 -2.298 12.800 11.251
6 HB3 SER 1 HB3 SER 1 -2.892 11.596 10.097
7 HG SER 1 HG SER 1 -4.193 12.402 12.482
8 H ASP 2 H ASP 2 -1.366 8.438 12.475
9 HA ASP 2 HA ASP 2 -1.987 6.225 12.586
10 HB2 ASP 2 HB2 ASP 2 -4.113 7.077 13.886
11 HB3 ASP 2 HB3 ASP 2 -4.867 7.237 12.339
12 HD2 ASP 2 HD2 ASP 2 -5.732 5.580 11.481
13 H THR 3 H THR 3 -0.809 6.122 10.808
14 HA THR 3 HA THR 3 -0.199 5.796 8.461
15 HB THR 3 HB THR 3 -0.559 3.715 9.361
16 HG1 THR 3 HG1 THR 3 -1.665 3.932 6.780
17 HG21 THR 3 HG21 THR 3 -2.829 3.599 10.179
18 HG22 THR 3 HG22 THR 3 -2.641 2.354 8.926
19 HG23 THR 3 HG23 THR 3 -3.508 3.881 8.560
20 H ARG 4 H ARG 4 -1.030 8.258 8.043
21 HA ARG 4 HA ARG 4 -2.054 9.691 6.695
22 HB2 ARG 4 HB2 ARG 4 -2.305 7.353 4.693
23 HB3 ARG 4 HB3 ARG 4 -2.510 9.025 4.264
24 HG2 ARG 4 HG2 ARG 4 0.104 7.733 5.245
25 HG3 ARG 4 HG3 ARG 4 -0.327 8.082 3.599
26 HD2 ARG 4 HD2 ARG 4 -0.380 10.660 4.181
27 HD3 ARG 4 HD3 ARG 4 0.146 10.264 5.792
28 HE ARG 4 HE ARG 4 2.304 9.749 5.060
29 HH11 ARG 4 HH11 ARG 4 0.257 10.290 2.210
30 HH12 ARG 4 HH12 ARG 4 1.729 10.413 1.121
31 HH21 ARG 4 HH21 ARG 4 3.680 10.216 1.911
32 HH22 ARG 4 HH22 ARG 4 3.956 9.916 3.701
33 H TYR 5 H TYR 5 -3.742 8.692 8.625
34 HA TYR 5 HA TYR 5 -5.902 8.670 9.357
35 HB2 TYR 5 HB2 TYR 5 -5.635 10.994 8.441
36 HB3 TYR 5 HB3 TYR 5 -6.439 10.423 7.013
37 HD1 TYR 5 HD1 TYR 5 -6.888 10.688 10.766
38 HD2 TYR 5 HD2 TYR 5 -8.869 10.722 6.944
39 HE1 TYR 5 HE1 TYR 5 -8.998 11.317 11.856
40 HE2 TYR 5 HE2 TYR 5 -10.971 11.351 8.048
41 HH TYR 5 HH TYR 5 -11.983 11.814 9.969
42 H ASN 6 H ASN 6 -5.208 6.427 7.752
43 HA ASN 6 HA ASN 6 -7.633 4.965 7.614
44 HB2 ASN 6 HB2 ASN 6 -6.851 5.951 4.778
45 HB3 ASN 6 HB3 ASN 6 -7.647 4.437 4.985
46 HD21 ASN 6 HD21 ASN 6 -10.895 5.880 5.772
47 HD22 ASN 6 HD22 ASN 6 -9.793 4.486 6.226
48 H LYS 7 H LYS 7 -4.887 5.052 5.298
49 HA LYS 7 HA LYS 7 -3.266 3.020 6.237
50 HB2 LYS 7 HB2 LYS 7 -3.458 1.320 4.729
51 HB3 LYS 7 HB3 LYS 7 -4.609 1.369 6.040
52 HG2 LYS 7 HG2 LYS 7 -5.741 0.668 4.022
53 HG3 LYS 7 HG3 LYS 7 -6.417 2.177 4.616
54 HD2 LYS 7 HD2 LYS 7 -4.097 2.623 2.803
55 HD3 LYS 7 HD3 LYS 7 -5.322 1.672 2.020
56 HE2 LYS 7 HE2 LYS 7 -5.999 4.204 3.564
57 HE3 LYS 7 HE3 LYS 7 -5.230 4.344 2.015
58 HZ1 LYS 7 HZ1 LYS 7 -7.847 3.008 2.495
59 HZ2 LYS 7 HZ2 LYS 7 -7.637 4.506 1.786
60 HZ3 LYS 7 HZ3 LYS 7 -7.121 3.168 0.998
61 H ASP 8 H ASP 8 -1.232 4.256 5.459
62 HA ASP 8 HA ASP 8 -1.114 6.296 3.644
63 HB2 ASP 8 HB2 ASP 8 0.780 5.416 4.965
64 HB3 ASP 8 HB3 ASP 8 0.888 4.060 3.850
65 HD2 ASP 8 HD2 ASP 8 1.155 4.667 1.630
66 H PHE 9 H PHE 9 -0.679 3.035 2.755
67 HA PHE 9 HA PHE 9 -2.608 2.817 0.608
68 HB2 PHE 9 HB2 PHE 9 0.117 3.653 -0.027
69 HB3 PHE 9 HB3 PHE 9 -0.093 2.096 -0.683
70 HD1 PHE 9 HD1 PHE 9 -0.446 5.451 -1.475
71 HD2 PHE 9 HD2 PHE 9 -2.396 1.688 -2.029
72 HE1 PHE 9 HE1 PHE 9 -1.603 6.340 -3.562
73 HE2 PHE 9 HE2 PHE 9 -3.543 2.609 -4.115
74 HZ PHE 9 HZ PHE 9 -3.105 4.894 -4.808
75 H ILE 10 H ILE 10 -2.431 0.954 3.217
76 HA ILE 10 HA ILE 10 -1.594 -0.801 4.219
77 HB ILE 10 HB ILE 10 -2.326 -1.478 1.464
78 HG12 ILE 10 HG12 ILE 10 -3.987 -2.247 3.786
79 HG13 ILE 10 HG13 ILE 10 -3.838 -0.532 3.536
80 HG21 ILE 10 HG21 ILE 10 -0.962 -3.459 2.131
81 HG22 ILE 10 HG22 ILE 10 -2.677 -3.895 2.118
82 HG23 ILE 10 HG23 ILE 10 -1.854 -3.576 3.667
83 HD11 ILE 10 HD11 ILE 10 -4.854 -2.433 1.363
84 HD12 ILE 10 HD12 ILE 10 -5.823 -1.295 2.355
85 HD13 ILE 10 HD13 ILE 10 -4.620 -0.667 1.204
86 H ASN 11 H ASN 11 0.288 -0.356 5.026
87 HA ASN 11 HA ASN 11 2.608 -0.236 5.421
88 HB2 ASN 11 HB2 ASN 11 1.963 -2.645 5.213
89 HB3 ASN 11 HB3 ASN 11 2.711 -2.599 3.643
90 HD21 ASN 11 HD21 ASN 11 5.078 -2.676 7.023
91 HD22 ASN 11 HD22 ASN 11 3.265 -2.395 7.095
92 H ASN 12 H ASN 12 1.719 1.589 2.880
93 HA ASN 12 HA ASN 12 2.737 2.862 1.358
94 HB2 ASN 12 HB2 ASN 12 4.182 3.431 3.161
95 HB3 ASN 12 HB3 ASN 12 5.266 2.193 2.739
96 HD21 ASN 12 HD21 ASN 12 5.557 5.784 1.044
97 HD22 ASN 12 HD22 ASN 12 4.340 5.067 2.262
98 H LYS 13 H LYS 13 1.679 1.064 0.130
99 HA LYS 13 HA LYS 13 1.579 -0.245 -1.780
100 HB2 LYS 13 HB2 LYS 13 4.255 1.025 -2.535
101 HB3 LYS 13 HB3 LYS 13 3.253 0.101 -3.627
102 HG2 LYS 13 HG2 LYS 13 2.461 2.770 -2.328
103 HG3 LYS 13 HG3 LYS 13 3.075 2.576 -3.954
104 HD2 LYS 13 HD2 LYS 13 0.422 1.378 -2.933
105 HD3 LYS 13 HD3 LYS 13 0.587 2.906 -3.784
106 HE2 LYS 13 HE2 LYS 13 1.515 1.683 -5.821
107 HE3 LYS 13 HE3 LYS 13 1.294 0.141 -4.979
108 HZ1 LYS 13 HZ1 LYS 13 -1.065 0.628 -4.836
109 HZ2 LYS 13 HZ2 LYS 13 -0.855 2.073 -5.649
110 HZ3 LYS 13 HZ3 LYS 13 -0.551 0.667 -6.425
111 H HIS 14 H HIS 14 2.152 -1.687 0.327
112 HA HIS 14 HA HIS 14 2.992 -3.743 1.106
113 HB2 HIS 14 HB2 HIS 14 3.024 -4.452 -1.885
114 HB3 HIS 14 HB3 HIS 14 3.290 -5.606 -0.600
115 HD2 HIS 14 HD2 HIS 14 1.193 -6.343 0.983
116 HE1 HIS 14 HE1 HIS 14 -1.800 -4.608 -1.330
117 HE2 HIS 14 HE2 HIS 14 -1.435 -6.256 0.611
118 H LEU 15 H LEU 15 4.775 -2.315 1.824
119 HA LEU 15 HA LEU 15 7.022 -1.811 2.174
120 HB2 LEU 15 HB2 LEU 15 7.517 -4.626 0.968
121 HB3 LEU 15 HB3 LEU 15 8.696 -3.693 1.823
122 HG LEU 15 HG LEU 15 7.170 -3.811 3.966
123 HD11 LEU 15 HD11 LEU 15 5.813 -6.053 2.201
124 HD12 LEU 15 HD12 LEU 15 4.987 -4.698 2.969
125 HD13 LEU 15 HD13 LEU 15 5.661 -5.986 3.960
126 HD21 LEU 15 HD21 LEU 15 8.110 -6.185 4.439
127 HD22 LEU 15 HD22 LEU 15 9.317 -5.173 3.627
128 HD23 LEU 15 HD23 LEU 15 8.443 -6.405 2.717
129 H ASN 16 H ASN 16 5.951 -0.709 -0.229
130 HA ASN 16 HA ASN 16 6.547 0.265 -2.264
131 HB2 ASN 16 HB2 ASN 16 7.800 1.448 -0.570
132 HB3 ASN 16 HB3 ASN 16 9.196 0.535 -0.932
133 HD21 ASN 16 HD21 ASN 16 8.318 3.758 -3.094
134 HD22 ASN 16 HD22 ASN 16 7.448 2.929 -1.667
135 H GLU 17 H GLU 17 6.022 -1.954 -3.241
136 HA GLU 17 HA GLU 17 6.312 -3.865 -4.239
137 HB2 GLU 17 HB2 GLU 17 8.253 -2.218 -5.768
138 HB3 GLU 17 HB3 GLU 17 7.431 -3.692 -6.271
139 HG2 GLU 17 HG2 GLU 17 5.188 -2.660 -5.932
140 HG3 GLU 17 HG3 GLU 17 5.931 -1.183 -5.435
141 HE2 GLU 17 HE2 GLU 17 6.804 -0.083 -8.619
142 H HIS 18 H HIS 18 7.695 -4.184 -1.840
143 HA HIS 18 HA HIS 18 9.905 -6.054 -2.513
144 HB2 HIS 18 HB2 HIS 18 10.476 -4.062 -1.172
145 HB3 HIS 18 HB3 HIS 18 9.565 -4.764 0.137
146 HD2 HIS 18 HD2 HIS 18 12.210 -4.429 1.065
147 HE1 HIS 18 HE1 HIS 18 13.241 -8.327 0.009
148 HE2 HIS 18 HE2 HIS 18 13.980 -6.383 1.528
149 H ALA 19 H ALA 19 8.504 -6.262 0.289
150 HA ALA 19 HA ALA 19 7.053 -7.838 1.502
151 HB1 ALA 19 HB1 ALA 19 5.474 -9.360 0.424
152 HB2 ALA 19 HB2 ALA 19 6.157 -9.026 -1.182
153 HB3 ALA 19 HB3 ALA 19 5.337 -7.732 -0.275
154 H HIS 20 H HIS 20 9.175 -8.343 2.225
155 HA HIS 20 HA HIS 20 10.704 -10.553 1.145
156 HB2 HIS 20 HB2 HIS 20 11.469 -8.461 2.568
157 HB3 HIS 20 HB3 HIS 20 11.087 -9.435 3.967
158 HD2 HIS 20 HD2 HIS 20 13.842 -8.829 4.093
159 HE1 HIS 20 HE1 HIS 20 15.051 -11.811 1.454
160 HE2 HIS 20 HE2 HIS 20 15.978 -10.162 3.200
161 HXT HIS 20 HXT HIS 20 9.421 -13.399 2.892
Start of MODEL 20
1 H1 SER 1 H1 SER 1 2.413 -1.010 18.198
2 H2 SER 1 H2 SER 1 3.007 -0.973 19.497
3 H3 SER 1 H3 SER 1 1.842 -2.135 18.870
4 HA SER 1 HA SER 1 4.672 -1.727 18.001
5 HB2 SER 1 HB2 SER 1 4.084 -3.872 19.190
6 HB3 SER 1 HB3 SER 1 3.078 -4.241 17.778
7 HG SER 1 HG SER 1 4.941 -3.996 16.483
8 H ASP 2 H ASP 2 2.611 -0.098 16.959
9 HA ASP 2 HA ASP 2 2.316 -0.970 14.149
10 HB2 ASP 2 HB2 ASP 2 0.522 0.982 14.197
11 HB3 ASP 2 HB3 ASP 2 0.224 -0.136 15.508
12 HD2 ASP 2 HD2 ASP 2 -0.812 1.173 16.581
13 H THR 3 H THR 3 4.790 0.153 15.080
14 HA THR 3 HA THR 3 6.476 1.629 14.752
15 HB THR 3 HB THR 3 6.900 0.178 13.124
16 HG1 THR 3 HG1 THR 3 7.961 1.479 11.610
17 HG21 THR 3 HG21 THR 3 4.882 -0.053 11.840
18 HG22 THR 3 HG22 THR 3 6.174 0.412 10.712
19 HG23 THR 3 HG23 THR 3 4.969 1.626 11.260
20 H ARG 4 H ARG 4 3.990 3.001 12.776
21 HA ARG 4 HA ARG 4 4.239 5.502 14.165
22 HB2 ARG 4 HB2 ARG 4 4.772 7.117 12.146
23 HB3 ARG 4 HB3 ARG 4 6.103 6.078 12.514
24 HG2 ARG 4 HG2 ARG 4 5.992 6.222 10.227
25 HG3 ARG 4 HG3 ARG 4 5.545 4.586 10.612
26 HD2 ARG 4 HD2 ARG 4 3.175 4.949 10.104
27 HD3 ARG 4 HD3 ARG 4 3.273 6.680 10.197
28 HE ARG 4 HE ARG 4 3.940 5.006 7.878
29 HH11 ARG 4 HH11 ARG 4 4.363 5.928 5.996
30 HH12 ARG 4 HH12 ARG 4 4.721 7.725 5.882
31 HH21 ARG 4 HH21 ARG 4 4.733 8.950 7.610
32 HH22 ARG 4 HH22 ARG 4 4.386 8.242 9.266
33 H TYR 5 H TYR 5 2.225 3.649 14.038
34 HA TYR 5 HA TYR 5 -0.045 3.402 13.848
35 HB2 TYR 5 HB2 TYR 5 0.075 5.520 15.107
36 HB3 TYR 5 HB3 TYR 5 -0.078 6.364 13.598
37 HD1 TYR 5 HD1 TYR 5 -1.846 3.743 15.695
38 HD2 TYR 5 HD2 TYR 5 -2.335 7.018 12.947
39 HE1 TYR 5 HE1 TYR 5 -4.281 3.654 16.010
40 HE2 TYR 5 HE2 TYR 5 -4.767 6.918 13.271
41 HH TYR 5 HH TYR 5 -6.454 5.906 14.299
42 H ASN 6 H ASN 6 1.383 2.814 11.533
43 HA ASN 6 HA ASN 6 -0.678 2.608 9.521
44 HB2 ASN 6 HB2 ASN 6 1.812 4.282 8.556
45 HB3 ASN 6 HB3 ASN 6 0.597 3.743 7.518
46 HD21 ASN 6 HD21 ASN 6 -1.737 6.409 8.322
47 HD22 ASN 6 HD22 ASN 6 -1.642 4.642 7.833
48 H LYS 7 H LYS 7 2.437 1.440 10.703
49 HA LYS 7 HA LYS 7 3.916 -0.118 9.827
50 HB2 LYS 7 HB2 LYS 7 2.241 -0.624 7.425
51 HB3 LYS 7 HB3 LYS 7 3.531 -1.551 8.172
52 HG2 LYS 7 HG2 LYS 7 0.782 -0.952 9.397
53 HG3 LYS 7 HG3 LYS 7 1.215 -2.457 8.626
54 HD2 LYS 7 HD2 LYS 7 2.388 -3.274 10.423
55 HD3 LYS 7 HD3 LYS 7 3.096 -1.738 10.891
56 HE2 LYS 7 HE2 LYS 7 1.291 -0.979 12.108
57 HE3 LYS 7 HE3 LYS 7 0.115 -2.047 11.327
58 HZ1 LYS 7 HZ1 LYS 7 0.638 -2.829 13.527
59 HZ2 LYS 7 HZ2 LYS 7 1.181 -3.947 12.409
60 HZ3 LYS 7 HZ3 LYS 7 2.261 -2.972 13.156
61 H ASP 8 H ASP 8 5.415 2.054 9.637
62 HA ASP 8 HA ASP 8 5.422 3.895 7.620
63 HB2 ASP 8 HB2 ASP 8 7.121 3.599 9.575
64 HB3 ASP 8 HB3 ASP 8 7.945 2.500 8.484
65 HD2 ASP 8 HD2 ASP 8 7.948 6.517 7.795
66 H PHE 9 H PHE 9 6.634 0.788 7.106
67 HA PHE 9 HA PHE 9 6.266 1.311 4.231
68 HB2 PHE 9 HB2 PHE 9 8.582 0.022 5.653
69 HB3 PHE 9 HB3 PHE 9 8.236 -0.678 4.138
70 HD1 PHE 9 HD1 PHE 9 9.797 2.090 5.819
71 HD2 PHE 9 HD2 PHE 9 8.199 0.888 2.040
72 HE1 PHE 9 HE1 PHE 9 11.003 4.021 4.676
73 HE2 PHE 9 HE2 PHE 9 9.422 2.837 0.926
74 HZ PHE 9 HZ PHE 9 10.774 4.328 2.277
75 H ILE 10 H ILE 10 5.207 -1.412 6.529
76 HA ILE 10 HA ILE 10 4.678 -3.085 4.312
77 HB ILE 10 HB ILE 10 3.068 -3.061 6.783
78 HG12 ILE 10 HG12 ILE 10 5.310 -4.974 6.325
79 HG13 ILE 10 HG13 ILE 10 5.754 -3.393 6.913
80 HG21 ILE 10 HG21 ILE 10 3.411 -5.334 4.764
81 HG22 ILE 10 HG22 ILE 10 1.916 -4.419 5.078
82 HG23 ILE 10 HG23 ILE 10 2.579 -5.474 6.333
83 HD11 ILE 10 HD11 ILE 10 3.818 -5.241 8.416
84 HD12 ILE 10 HD12 ILE 10 4.333 -3.605 8.917
85 HD13 ILE 10 HD13 ILE 10 5.530 -4.912 8.818
86 H ASN 11 H ASN 11 2.757 -0.783 5.503
87 HA ASN 11 HA ASN 11 0.617 -0.920 3.502
88 HB2 ASN 11 HB2 ASN 11 0.241 -0.107 5.880
89 HB3 ASN 11 HB3 ASN 11 1.006 1.383 5.379
90 HD21 ASN 11 HD21 ASN 11 -2.892 0.664 4.244
91 HD22 ASN 11 HD22 ASN 11 -1.806 -0.671 4.886
92 H ASN 12 H ASN 12 3.693 0.651 3.312
93 HA ASN 12 HA ASN 12 2.905 2.706 1.330
94 HB2 ASN 12 HB2 ASN 12 4.607 3.231 3.075
95 HB3 ASN 12 HB3 ASN 12 5.696 2.197 2.240
96 HD21 ASN 12 HD21 ASN 12 5.212 5.949 1.052
97 HD22 ASN 12 HD22 ASN 12 4.349 4.950 2.363
98 H LYS 13 H LYS 13 2.208 0.285 0.658
99 HA LYS 13 HA LYS 13 1.802 -1.017 -1.149
100 HB2 LYS 13 HB2 LYS 13 3.812 0.574 -2.784
101 HB3 LYS 13 HB3 LYS 13 2.603 -0.547 -3.414
102 HG2 LYS 13 HG2 LYS 13 2.070 2.098 -1.948
103 HG3 LYS 13 HG3 LYS 13 1.886 1.837 -3.669
104 HD2 LYS 13 HD2 LYS 13 -0.135 0.558 -3.422
105 HD3 LYS 13 HD3 LYS 13 0.225 0.073 -1.789
106 HE2 LYS 13 HE2 LYS 13 -1.522 1.528 -1.516
107 HE3 LYS 13 HE3 LYS 13 -0.088 2.350 -0.900
108 HZ1 LYS 13 HZ1 LYS 13 -1.457 3.817 -2.240
109 HZ2 LYS 13 HZ2 LYS 13 -1.325 2.819 -3.575
110 HZ3 LYS 13 HZ3 LYS 13 0.004 3.590 -3.019
111 H HIS 14 H HIS 14 2.703 -2.424 0.467
112 HA HIS 14 HA HIS 14 3.876 -4.360 1.063
113 HB2 HIS 14 HB2 HIS 14 4.233 -4.768 -1.963
114 HB3 HIS 14 HB3 HIS 14 4.588 -5.969 -0.745
115 HD2 HIS 14 HD2 HIS 14 2.441 -6.955 0.775
116 HE1 HIS 14 HE1 HIS 14 -0.449 -5.976 -2.053
117 HE2 HIS 14 HE2 HIS 14 -0.075 -7.401 0.057
118 H LEU 15 H LEU 15 5.232 -2.335 1.741
119 HA LEU 15 HA LEU 15 7.363 -1.408 2.193
120 HB2 LEU 15 HB2 LEU 15 8.515 -4.162 1.501
121 HB3 LEU 15 HB3 LEU 15 9.280 -2.871 2.391
122 HG LEU 15 HG LEU 15 7.404 -3.162 4.247
123 HD11 LEU 15 HD11 LEU 15 7.112 -5.893 2.676
124 HD12 LEU 15 HD12 LEU 15 6.532 -5.647 4.324
125 HD13 LEU 15 HD13 LEU 15 5.802 -4.753 2.996
126 HD21 LEU 15 HD21 LEU 15 9.865 -3.900 4.481
127 HD22 LEU 15 HD22 LEU 15 9.517 -5.427 3.660
128 HD23 LEU 15 HD23 LEU 15 8.806 -5.095 5.247
129 H ASN 16 H ASN 16 6.337 -0.632 -0.186
130 HA ASN 16 HA ASN 16 6.852 0.322 -2.235
131 HB2 ASN 16 HB2 ASN 16 7.943 1.700 -0.590
132 HB3 ASN 16 HB3 ASN 16 9.437 0.931 -0.895
133 HD21 ASN 16 HD21 ASN 16 8.262 3.960 -3.182
134 HD22 ASN 16 HD22 ASN 16 7.454 3.092 -1.745
135 H GLU 17 H GLU 17 6.575 -1.944 -3.177
136 HA GLU 17 HA GLU 17 7.114 -3.864 -4.113
137 HB2 GLU 17 HB2 GLU 17 8.678 -1.935 -5.741
138 HB3 GLU 17 HB3 GLU 17 8.122 -3.540 -6.201
139 HG2 GLU 17 HG2 GLU 17 5.734 -2.914 -5.778
140 HG3 GLU 17 HG3 GLU 17 6.233 -1.322 -5.331
141 HE2 GLU 17 HE2 GLU 17 5.984 -3.559 -7.831
142 H HIS 18 H HIS 18 8.180 -4.740 -2.156
143 HA HIS 18 HA HIS 18 9.735 -5.882 -0.989
144 HB2 HIS 18 HB2 HIS 18 9.362 -7.232 -3.018
145 HB3 HIS 18 HB3 HIS 18 10.806 -6.569 -3.745
146 HD2 HIS 18 HD2 HIS 18 11.153 -9.363 -3.742
147 HE1 HIS 18 HE1 HIS 18 12.703 -9.530 0.124
148 HE2 HIS 18 HE2 HIS 18 12.534 -10.912 -2.042
149 H ALA 19 H ALA 19 10.789 -4.499 0.248
150 HA ALA 19 HA ALA 19 13.273 -3.107 -0.610
151 HB1 ALA 19 HB1 ALA 19 11.808 -3.056 2.096
152 HB2 ALA 19 HB2 ALA 19 13.234 -2.077 1.672
153 HB3 ALA 19 HB3 ALA 19 11.712 -1.835 0.800
154 H HIS 20 H HIS 20 14.010 -5.378 -1.073
155 HA HIS 20 HA HIS 20 14.955 -7.141 0.961
156 HB2 HIS 20 HB2 HIS 20 14.534 -7.540 -1.591
157 HB3 HIS 20 HB3 HIS 20 16.178 -7.017 -1.839
158 HD2 HIS 20 HD2 HIS 20 15.989 -9.669 -2.791
159 HE1 HIS 20 HE1 HIS 20 16.361 -11.487 0.935
160 HE2 HIS 20 HE2 HIS 20 16.441 -12.010 -1.584
161 HXT HIS 20 HXT HIS 20 17.180 -5.100 -0.980
Start of MODEL 21
1 H1 SER 1 H1 SER 1 -9.346 -1.819 7.883
2 H2 SER 1 H2 SER 1 -10.001 -2.901 7.219
3 H3 SER 1 H3 SER 1 -8.652 -2.976 8.350
4 HA SER 1 HA SER 1 -11.410 -1.951 8.867
5 HB2 SER 1 HB2 SER 1 -10.853 -4.327 9.687
6 HB3 SER 1 HB3 SER 1 -9.788 -3.509 10.838
7 HG SER 1 HG SER 1 -11.875 -3.860 11.660
8 H ASP 2 H ASP 2 -9.406 -0.215 8.104
9 HA ASP 2 HA ASP 2 -8.421 1.843 8.624
10 HB2 ASP 2 HB2 ASP 2 -10.973 2.073 9.401
11 HB3 ASP 2 HB3 ASP 2 -10.393 1.740 10.997
12 HD2 ASP 2 HD2 ASP 2 -10.213 5.380 9.334
13 H THR 3 H THR 3 -7.053 -0.391 9.673
14 HA THR 3 HA THR 3 -5.950 -0.325 12.205
15 HB THR 3 HB THR 3 -5.502 -2.089 10.718
16 HG1 THR 3 HG1 THR 3 -3.340 -2.388 11.208
17 HG21 THR 3 HG21 THR 3 -3.807 -2.103 8.945
18 HG22 THR 3 HG22 THR 3 -5.062 -0.909 8.549
19 HG23 THR 3 HG23 THR 3 -3.481 -0.364 9.156
20 H ARG 4 H ARG 4 -4.156 1.521 9.738
21 HA ARG 4 HA ARG 4 -2.918 3.150 11.947
22 HB2 ARG 4 HB2 ARG 4 -1.765 2.936 9.082
23 HB3 ARG 4 HB3 ARG 4 -0.968 3.563 10.486
24 HG2 ARG 4 HG2 ARG 4 -1.393 0.690 9.595
25 HG3 ARG 4 HG3 ARG 4 0.088 1.533 9.905
26 HD2 ARG 4 HD2 ARG 4 -0.540 1.502 12.496
27 HD3 ARG 4 HD3 ARG 4 -1.924 0.512 12.078
28 HE ARG 4 HE ARG 4 0.503 -0.634 10.935
29 HH11 ARG 4 HH11 ARG 4 1.341 -2.425 11.776
30 HH12 ARG 4 HH12 ARG 4 0.888 -2.977 13.467
31 HH21 ARG 4 HH21 ARG 4 -0.477 -1.874 14.648
32 HH22 ARG 4 HH22 ARG 4 -1.243 -0.335 14.011
33 H TYR 5 H TYR 5 -5.471 3.712 11.171
34 HA TYR 5 HA TYR 5 -6.815 5.653 10.932
35 HB2 TYR 5 HB2 TYR 5 -5.142 7.026 11.871
36 HB3 TYR 5 HB3 TYR 5 -4.299 7.072 10.360
37 HD1 TYR 5 HD1 TYR 5 -7.650 7.946 11.896
38 HD2 TYR 5 HD2 TYR 5 -4.775 8.943 8.853
39 HE1 TYR 5 HE1 TYR 5 -8.950 9.947 11.313
40 HE2 TYR 5 HE2 TYR 5 -6.085 10.939 8.281
41 HH TYR 5 HH TYR 5 -7.892 12.153 8.721
42 H ASN 6 H ASN 6 -7.277 3.766 9.162
43 HA ASN 6 HA ASN 6 -8.369 3.519 7.110
44 HB2 ASN 6 HB2 ASN 6 -7.196 6.124 5.996
45 HB3 ASN 6 HB3 ASN 6 -8.274 5.050 5.173
46 HD21 ASN 6 HD21 ASN 6 -11.225 6.300 6.808
47 HD22 ASN 6 HD22 ASN 6 -10.472 4.924 5.850
48 H LYS 7 H LYS 7 -6.183 2.010 7.755
49 HA LYS 7 HA LYS 7 -4.528 0.605 6.796
50 HB2 LYS 7 HB2 LYS 7 -5.337 1.528 4.057
51 HB3 LYS 7 HB3 LYS 7 -4.574 0.037 4.580
52 HG2 LYS 7 HG2 LYS 7 -7.479 0.860 5.081
53 HG3 LYS 7 HG3 LYS 7 -6.918 -0.318 3.919
54 HD2 LYS 7 HD2 LYS 7 -6.765 -0.585 6.984
55 HD3 LYS 7 HD3 LYS 7 -7.964 -1.326 5.960
56 HE2 LYS 7 HE2 LYS 7 -4.942 -1.994 5.865
57 HE3 LYS 7 HE3 LYS 7 -6.159 -2.910 6.747
58 HZ1 LYS 7 HZ1 LYS 7 -7.261 -3.386 4.658
59 HZ2 LYS 7 HZ2 LYS 7 -5.668 -3.889 4.614
60 HZ3 LYS 7 HZ3 LYS 7 -6.101 -2.534 3.809
61 H ASP 8 H ASP 8 -3.852 3.891 6.567
62 HA ASP 8 HA ASP 8 -1.832 5.188 5.631
63 HB2 ASP 8 HB2 ASP 8 -1.336 4.510 7.752
64 HB3 ASP 8 HB3 ASP 8 -1.095 2.849 7.277
65 HD2 ASP 8 HD2 ASP 8 0.033 6.042 6.856
66 H PHE 9 H PHE 9 -3.218 4.009 3.646
67 HA PHE 9 HA PHE 9 -3.161 3.403 1.404
68 HB2 PHE 9 HB2 PHE 9 -1.665 5.276 1.514
69 HB3 PHE 9 HB3 PHE 9 -0.308 4.183 1.612
70 HD1 PHE 9 HD1 PHE 9 0.871 4.073 -0.415
71 HD2 PHE 9 HD2 PHE 9 -3.371 4.582 -0.574
72 HE1 PHE 9 HE1 PHE 9 0.971 4.299 -2.956
73 HE2 PHE 9 HE2 PHE 9 -3.240 4.754 -3.115
74 HZ PHE 9 HZ PHE 9 -1.079 4.608 -4.215
75 H ILE 10 H ILE 10 -3.103 0.755 3.234
76 HA ILE 10 HA ILE 10 -2.180 -1.204 3.568
77 HB ILE 10 HB ILE 10 -2.526 -0.750 0.690
78 HG12 ILE 10 HG12 ILE 10 -4.360 -2.464 2.262
79 HG13 ILE 10 HG13 ILE 10 -4.377 -0.777 2.685
80 HG21 ILE 10 HG21 ILE 10 -2.763 -3.266 0.320
81 HG22 ILE 10 HG22 ILE 10 -2.079 -3.531 1.943
82 HG23 ILE 10 HG23 ILE 10 -1.099 -2.787 0.656
83 HD11 ILE 10 HD11 ILE 10 -4.914 -1.733 -0.156
84 HD12 ILE 10 HD12 ILE 10 -6.106 -1.126 1.041
85 HD13 ILE 10 HD13 ILE 10 -4.849 -0.036 0.409
86 H ASN 11 H ASN 11 -0.390 -0.396 4.722
87 HA ASN 11 HA ASN 11 1.902 -0.167 5.315
88 HB2 ASN 11 HB2 ASN 11 1.355 -2.597 5.004
89 HB3 ASN 11 HB3 ASN 11 2.199 -2.487 3.486
90 HD21 ASN 11 HD21 ASN 11 4.358 -2.600 7.000
91 HD22 ASN 11 HD22 ASN 11 2.544 -2.321 6.976
92 H ASN 12 H ASN 12 1.157 1.585 2.648
93 HA ASN 12 HA ASN 12 2.243 2.871 1.154
94 HB2 ASN 12 HB2 ASN 12 3.422 3.620 3.108
95 HB3 ASN 12 HB3 ASN 12 4.640 2.465 2.848
96 HD21 ASN 12 HD21 ASN 12 4.806 6.006 1.032
97 HD22 ASN 12 HD22 ASN 12 3.530 5.231 2.145
98 H LYS 13 H LYS 13 1.492 0.853 -0.052
99 HA LYS 13 HA LYS 13 1.754 -0.618 -1.818
100 HB2 LYS 13 HB2 LYS 13 4.301 0.959 -2.432
101 HB3 LYS 13 HB3 LYS 13 3.588 -0.210 -3.519
102 HG2 LYS 13 HG2 LYS 13 2.288 2.409 -2.610
103 HG3 LYS 13 HG3 LYS 13 3.055 2.123 -4.155
104 HD2 LYS 13 HD2 LYS 13 0.480 0.776 -3.139
105 HD3 LYS 13 HD3 LYS 13 0.560 2.077 -4.297
106 HE2 LYS 13 HE2 LYS 13 1.649 -0.781 -4.780
107 HE3 LYS 13 HE3 LYS 13 0.107 -0.158 -5.352
108 HZ1 LYS 13 HZ1 LYS 13 1.300 1.469 -6.674
109 HZ2 LYS 13 HZ2 LYS 13 1.796 -0.082 -7.051
110 HZ3 LYS 13 HZ3 LYS 13 2.770 0.872 -6.148
111 H HIS 14 H HIS 14 2.398 -1.741 0.546
112 HA HIS 14 HA HIS 14 3.417 -3.625 1.526
113 HB2 HIS 14 HB2 HIS 14 3.728 -4.621 -1.365
114 HB3 HIS 14 HB3 HIS 14 3.985 -5.596 0.061
115 HD2 HIS 14 HD2 HIS 14 1.769 -6.111 1.701
116 HE1 HIS 14 HE1 HIS 14 -1.044 -5.395 -1.280
117 HE2 HIS 14 HE2 HIS 14 -0.781 -6.456 1.048
118 H LEU 15 H LEU 15 4.959 -1.892 2.105
119 HA LEU 15 HA LEU 15 7.092 -1.072 2.517
120 HB2 LEU 15 HB2 LEU 15 8.173 -3.830 1.689
121 HB3 LEU 15 HB3 LEU 15 8.985 -2.593 2.609
122 HG LEU 15 HG LEU 15 7.128 -2.931 4.487
123 HD11 LEU 15 HD11 LEU 15 5.531 -4.503 3.177
124 HD12 LEU 15 HD12 LEU 15 6.257 -5.410 4.500
125 HD13 LEU 15 HD13 LEU 15 6.851 -5.627 2.848
126 HD21 LEU 15 HD21 LEU 15 8.554 -4.891 5.403
127 HD22 LEU 15 HD22 LEU 15 9.594 -3.659 4.668
128 HD23 LEU 15 HD23 LEU 15 9.249 -5.159 3.798
129 H ASN 16 H ASN 16 6.038 -0.273 0.049
130 HA ASN 16 HA ASN 16 6.568 0.698 -1.944
131 HB2 ASN 16 HB2 ASN 16 7.770 1.991 -0.302
132 HB3 ASN 16 HB3 ASN 16 9.216 1.175 -0.691
133 HD21 ASN 16 HD21 ASN 16 8.030 4.298 -2.864
134 HD22 ASN 16 HD22 ASN 16 7.281 3.430 -1.394
135 H GLU 17 H GLU 17 6.135 -1.511 -2.867
136 HA GLU 17 HA GLU 17 6.531 -3.467 -3.830
137 HB2 GLU 17 HB2 GLU 17 7.987 -1.556 -5.578
138 HB3 GLU 17 HB3 GLU 17 7.358 -3.141 -6.009
139 HG2 GLU 17 HG2 GLU 17 5.035 -2.481 -5.364
140 HG3 GLU 17 HG3 GLU 17 5.590 -0.902 -4.936
141 HE2 GLU 17 HE2 GLU 17 5.834 0.331 -8.171
142 H HIS 18 H HIS 18 7.739 -4.286 -1.944
143 HA HIS 18 HA HIS 18 9.460 -5.407 -0.858
144 HB2 HIS 18 HB2 HIS 18 8.559 -6.897 -2.690
145 HB3 HIS 18 HB3 HIS 18 9.946 -6.481 -3.672
146 HD2 HIS 18 HD2 HIS 18 9.941 -9.291 -3.412
147 HE1 HIS 18 HE1 HIS 18 11.944 -9.325 0.241
148 HE2 HIS 18 HE2 HIS 18 11.298 -10.862 -1.721
149 H ALA 19 H ALA 19 10.431 -3.213 -0.555
150 HA ALA 19 HA ALA 19 12.270 -1.825 -0.264
151 HB1 ALA 19 HB1 ALA 19 13.158 -3.796 0.915
152 HB2 ALA 19 HB2 ALA 19 14.469 -2.866 0.163
153 HB3 ALA 19 HB3 ALA 19 13.928 -4.392 -0.577
154 H HIS 20 H HIS 20 11.958 -0.508 -2.076
155 HA HIS 20 HA HIS 20 13.281 -0.997 -4.623
156 HB2 HIS 20 HB2 HIS 20 11.144 0.355 -4.256
157 HB3 HIS 20 HB3 HIS 20 12.129 1.669 -3.646
158 HD2 HIS 20 HD2 HIS 20 10.671 2.685 -5.834
159 HE1 HIS 20 HE1 HIS 20 13.381 1.373 -8.711
160 HE2 HIS 20 HE2 HIS 20 11.410 2.997 -8.387
161 HXT HIS 20 HXT HIS 20 16.516 0.433 -4.027
Start of MODEL 22
1 H1 SER 1 H1 SER 1 10.479 12.211 1.703
2 H2 SER 1 H2 SER 1 10.153 12.644 3.024
3 H3 SER 1 H3 SER 1 11.748 12.371 2.342
4 HA SER 1 HA SER 1 9.507 10.423 2.687
5 HB2 SER 1 HB2 SER 1 10.180 11.086 0.336
6 HB3 SER 1 HB3 SER 1 11.708 10.253 0.672
7 HG SER 1 HG SER 1 10.161 8.926 -0.329
8 H ASP 2 H ASP 2 11.323 10.950 4.808
9 HA ASP 2 HA ASP 2 12.344 8.188 5.317
10 HB2 ASP 2 HB2 ASP 2 14.266 9.921 4.499
11 HB3 ASP 2 HB3 ASP 2 14.060 10.653 6.067
12 HD2 ASP 2 HD2 ASP 2 16.720 7.953 5.696
13 H THR 3 H THR 3 9.862 9.058 6.309
14 HA THR 3 HA THR 3 9.561 10.478 8.518
15 HB THR 3 HB THR 3 8.141 7.943 7.825
16 HG1 THR 3 HG1 THR 3 6.915 9.263 6.442
17 HG21 THR 3 HG21 THR 3 7.334 9.133 9.855
18 HG22 THR 3 HG22 THR 3 7.186 10.639 8.883
19 HG23 THR 3 HG23 THR 3 6.140 9.228 8.509
20 H ARG 4 H ARG 4 9.346 7.065 9.273
21 HA ARG 4 HA ARG 4 10.258 7.548 11.993
22 HB2 ARG 4 HB2 ARG 4 9.779 4.916 10.450
23 HB3 ARG 4 HB3 ARG 4 10.365 4.927 12.090
24 HG2 ARG 4 HG2 ARG 4 8.105 4.584 12.367
25 HG3 ARG 4 HG3 ARG 4 8.308 6.259 12.807
26 HD2 ARG 4 HD2 ARG 4 7.358 6.958 10.459
27 HD3 ARG 4 HD3 ARG 4 7.227 5.294 10.019
28 HE ARG 4 HE ARG 4 5.371 4.977 11.437
29 HH11 ARG 4 HH11 ARG 4 5.133 8.765 12.808
30 HH12 ARG 4 HH12 ARG 4 6.661 8.248 11.934
31 HH21 ARG 4 HH21 ARG 4 3.627 5.688 12.467
32 HH22 ARG 4 HH22 ARG 4 3.533 7.411 13.089
33 H TYR 5 H TYR 5 11.580 5.383 9.572
34 HA TYR 5 HA TYR 5 14.224 6.492 9.199
35 HB2 TYR 5 HB2 TYR 5 15.271 4.408 9.583
36 HB3 TYR 5 HB3 TYR 5 14.795 5.156 11.089
37 HD1 TYR 5 HD1 TYR 5 12.555 4.113 12.218
38 HD2 TYR 5 HD2 TYR 5 15.076 2.052 9.400
39 HE1 TYR 5 HE1 TYR 5 11.804 1.957 13.110
40 HE2 TYR 5 HE2 TYR 5 14.342 -0.096 10.329
41 HH TYR 5 HH TYR 5 11.971 -0.254 12.987
42 H ASN 6 H ASN 6 12.222 6.884 7.450
43 HA ASN 6 HA ASN 6 11.314 6.441 5.392
44 HB2 ASN 6 HB2 ASN 6 12.983 3.905 4.956
45 HB3 ASN 6 HB3 ASN 6 12.161 4.864 3.763
46 HD21 ASN 6 HD21 ASN 6 14.878 7.162 3.337
47 HD22 ASN 6 HD22 ASN 6 13.068 6.880 3.170
48 H LYS 7 H LYS 7 10.280 4.898 7.934
49 HA LYS 7 HA LYS 7 9.100 2.529 6.681
50 HB2 LYS 7 HB2 LYS 7 7.968 3.328 9.306
51 HB3 LYS 7 HB3 LYS 7 7.941 1.793 8.466
52 HG2 LYS 7 HG2 LYS 7 10.492 3.060 9.651
53 HG3 LYS 7 HG3 LYS 7 9.522 1.854 10.465
54 HD2 LYS 7 HD2 LYS 7 10.926 1.416 7.752
55 HD3 LYS 7 HD3 LYS 7 11.640 1.060 9.299
56 HE2 LYS 7 HE2 LYS 7 9.751 -0.592 9.812
57 HE3 LYS 7 HE3 LYS 7 9.095 -0.301 8.193
58 HZ1 LYS 7 HZ1 LYS 7 10.509 -2.226 8.246
59 HZ2 LYS 7 HZ2 LYS 7 11.819 -1.331 8.771
60 HZ3 LYS 7 HZ3 LYS 7 11.218 -1.065 7.275
61 H ASP 8 H ASP 8 7.732 5.770 7.288
62 HA ASP 8 HA ASP 8 4.992 5.125 6.585
63 HB2 ASP 8 HB2 ASP 8 5.717 7.334 7.419
64 HB3 ASP 8 HB3 ASP 8 6.357 7.666 5.804
65 HD2 ASP 8 HD2 ASP 8 5.051 8.139 4.265
66 H PHE 9 H PHE 9 7.740 5.654 4.468
67 HA PHE 9 HA PHE 9 6.521 5.352 1.871
68 HB2 PHE 9 HB2 PHE 9 8.880 6.289 2.575
69 HB3 PHE 9 HB3 PHE 9 9.353 4.614 2.484
70 HD1 PHE 9 HD1 PHE 9 7.264 6.873 0.275
71 HD2 PHE 9 HD2 PHE 9 10.709 4.365 0.622
72 HE1 PHE 9 HE1 PHE 9 7.887 7.363 -2.149
73 HE2 PHE 9 HE2 PHE 9 11.314 4.889 -1.798
74 HZ PHE 9 HZ PHE 9 9.888 6.363 -3.098
75 H ILE 10 H ILE 10 8.491 2.877 3.686
76 HA ILE 10 HA ILE 10 7.865 0.548 2.422
77 HB ILE 10 HB ILE 10 8.493 1.107 5.227
78 HG12 ILE 10 HG12 ILE 10 10.253 -0.155 3.157
79 HG13 ILE 10 HG13 ILE 10 10.125 1.591 3.226
80 HG21 ILE 10 HG21 ILE 10 8.698 -1.734 4.129
81 HG22 ILE 10 HG22 ILE 10 7.398 -1.196 5.225
82 HG23 ILE 10 HG23 ILE 10 9.079 -1.173 5.764
83 HD11 ILE 10 HD11 ILE 10 11.178 -0.116 5.546
84 HD12 ILE 10 HD12 ILE 10 12.132 0.890 4.419
85 HD13 ILE 10 HD13 ILE 10 10.989 1.658 5.536
86 H ASN 11 H ASN 11 6.200 1.588 4.906
87 HA ASN 11 HA ASN 11 3.994 -0.165 5.262
88 HB2 ASN 11 HB2 ASN 11 4.578 1.725 6.861
89 HB3 ASN 11 HB3 ASN 11 3.761 2.792 5.749
90 HD21 ASN 11 HD21 ASN 11 1.516 0.433 8.291
91 HD22 ASN 11 HD22 ASN 11 3.292 0.096 7.963
92 H ASN 12 H ASN 12 4.249 1.827 2.452
93 HA ASN 12 HA ASN 12 1.406 1.381 1.839
94 HB2 ASN 12 HB2 ASN 12 2.427 3.801 1.678
95 HB3 ASN 12 HB3 ASN 12 3.174 3.189 0.268
96 HD21 ASN 12 HD21 ASN 12 -0.652 4.320 0.229
97 HD22 ASN 12 HD22 ASN 12 0.566 4.113 1.623
98 H LYS 13 H LYS 13 3.471 1.228 -0.343
99 HA LYS 13 HA LYS 13 2.127 -0.782 -1.945
100 HB2 LYS 13 HB2 LYS 13 4.882 0.360 -2.625
101 HB3 LYS 13 HB3 LYS 13 3.845 -0.503 -3.713
102 HG2 LYS 13 HG2 LYS 13 3.336 2.286 -2.581
103 HG3 LYS 13 HG3 LYS 13 3.854 1.888 -4.201
104 HD2 LYS 13 HD2 LYS 13 1.135 1.077 -2.992
105 HD3 LYS 13 HD3 LYS 13 1.420 2.520 -3.951
106 HE2 LYS 13 HE2 LYS 13 2.118 1.080 -5.940
107 HE3 LYS 13 HE3 LYS 13 1.802 -0.377 -4.987
108 HZ1 LYS 13 HZ1 LYS 13 -0.497 0.331 -4.778
109 HZ2 LYS 13 HZ2 LYS 13 -0.057 0.220 -6.386
110 HZ3 LYS 13 HZ3 LYS 13 -0.197 1.695 -5.697
111 H HIS 14 H HIS 14 3.663 -1.733 0.356
112 HA HIS 14 HA HIS 14 3.374 -4.159 1.108
113 HB2 HIS 14 HB2 HIS 14 4.083 -5.049 -1.759
114 HB3 HIS 14 HB3 HIS 14 3.952 -6.086 -0.365
115 HD2 HIS 14 HD2 HIS 14 1.412 -6.426 0.764
116 HE1 HIS 14 HE1 HIS 14 -0.686 -5.099 -2.574
117 HE2 HIS 14 HE2 HIS 14 -0.997 -6.343 -0.345
118 H LEU 15 H LEU 15 4.942 -2.989 2.282
119 HA LEU 15 HA LEU 15 7.030 -2.167 2.870
120 HB2 LEU 15 HB2 LEU 15 8.122 -4.694 1.468
121 HB3 LEU 15 HB3 LEU 15 8.991 -3.674 2.574
122 HG LEU 15 HG LEU 15 7.314 -4.330 4.472
123 HD11 LEU 15 HD11 LEU 15 6.566 -6.534 2.327
124 HD12 LEU 15 HD12 LEU 15 5.432 -5.400 3.068
125 HD13 LEU 15 HD13 LEU 15 6.173 -6.665 4.044
126 HD21 LEU 15 HD21 LEU 15 9.687 -5.306 4.214
127 HD22 LEU 15 HD22 LEU 15 8.590 -6.568 4.791
128 HD23 LEU 15 HD23 LEU 15 9.101 -6.541 3.098
129 H ASN 16 H ASN 16 5.917 -0.852 0.588
130 HA ASN 16 HA ASN 16 6.452 0.330 -1.329
131 HB2 ASN 16 HB2 ASN 16 7.537 1.515 0.408
132 HB3 ASN 16 HB3 ASN 16 9.036 0.819 0.042
133 HD21 ASN 16 HD21 ASN 16 7.692 3.975 -2.031
134 HD22 ASN 16 HD22 ASN 16 6.982 3.008 -0.617
135 H GLU 17 H GLU 17 6.220 -1.503 -2.807
136 HA GLU 17 HA GLU 17 6.712 -3.371 -3.952
137 HB2 GLU 17 HB2 GLU 17 8.421 -1.236 -5.121
138 HB3 GLU 17 HB3 GLU 17 7.871 -2.705 -5.916
139 HG2 GLU 17 HG2 GLU 17 5.473 -2.094 -5.534
140 HG3 GLU 17 HG3 GLU 17 5.971 -0.635 -4.749
141 HE2 GLU 17 HE2 GLU 17 6.731 1.137 -7.633
142 H HIS 18 H HIS 18 7.677 -4.560 -2.092
143 HA HIS 18 HA HIS 18 9.229 -5.898 -1.024
144 HB2 HIS 18 HB2 HIS 18 8.722 -6.970 -3.225
145 HB3 HIS 18 HB3 HIS 18 10.211 -6.325 -3.877
146 HD2 HIS 18 HD2 HIS 18 10.315 -9.130 -4.203
147 HE1 HIS 18 HE1 HIS 18 11.817 -9.871 -0.389
148 HE2 HIS 18 HE2 HIS 18 11.523 -10.983 -2.692
149 H ALA 19 H ALA 19 10.209 -4.308 0.228
150 HA ALA 19 HA ALA 19 13.093 -4.101 -0.027
151 HB1 ALA 19 HB1 ALA 19 11.594 -1.414 -0.410
152 HB2 ALA 19 HB2 ALA 19 12.625 -2.223 -1.613
153 HB3 ALA 19 HB3 ALA 19 13.344 -1.587 -0.123
154 H HIS 20 H HIS 20 13.067 -5.001 1.998
155 HA HIS 20 HA HIS 20 11.597 -3.834 4.245
156 HB2 HIS 20 HB2 HIS 20 12.122 -6.334 3.871
157 HB3 HIS 20 HB3 HIS 20 13.744 -6.010 4.448
158 HD2 HIS 20 HD2 HIS 20 12.611 -7.933 6.181
159 HE1 HIS 20 HE1 HIS 20 10.647 -5.153 8.583
160 HE2 HIS 20 HE2 HIS 20 11.390 -7.618 8.543
161 HXT HIS 20 HXT HIS 20 12.354 -2.054 5.297
Start of MODEL 23
1 H1 SER 1 H1 SER 1 -4.070 -3.430 -6.465
2 H2 SER 1 H2 SER 1 -5.382 -2.875 -6.572
3 H3 SER 1 H3 SER 1 -3.888 -2.046 -6.161
4 HA SER 1 HA SER 1 -5.210 -4.306 -4.715
5 HB2 SER 1 HB2 SER 1 -3.000 -4.751 -5.830
6 HB3 SER 1 HB3 SER 1 -2.304 -3.615 -4.662
7 HG SER 1 HG SER 1 -3.158 -4.920 -2.995
8 H ASP 2 H ASP 2 -6.056 -1.668 -4.268
9 HA ASP 2 HA ASP 2 -5.428 -1.336 -1.411
10 HB2 ASP 2 HB2 ASP 2 -6.171 1.149 -1.991
11 HB3 ASP 2 HB3 ASP 2 -4.895 0.654 -3.088
12 HD2 ASP 2 HD2 ASP 2 -5.432 0.182 -5.101
13 H THR 3 H THR 3 -7.822 -2.632 -2.686
14 HA THR 3 HA THR 3 -10.252 -2.540 -2.708
15 HB THR 3 HB THR 3 -9.241 -4.271 -1.310
16 HG1 THR 3 HG1 THR 3 -11.158 -4.750 -0.266
17 HG21 THR 3 HG21 THR 3 -9.912 -2.431 1.065
18 HG22 THR 3 HG22 THR 3 -9.469 -4.165 1.164
19 HG23 THR 3 HG23 THR 3 -8.294 -2.973 0.561
20 H ARG 4 H ARG 4 -9.317 0.296 -2.090
21 HA ARG 4 HA ARG 4 -10.122 2.319 -1.409
22 HB2 ARG 4 HB2 ARG 4 -12.809 1.048 -2.336
23 HB3 ARG 4 HB3 ARG 4 -12.621 2.732 -1.929
24 HG2 ARG 4 HG2 ARG 4 -12.334 2.871 -4.200
25 HG3 ARG 4 HG3 ARG 4 -10.686 2.879 -3.654
26 HD2 ARG 4 HD2 ARG 4 -10.617 0.255 -4.191
27 HD3 ARG 4 HD3 ARG 4 -12.206 0.417 -4.889
28 HE ARG 4 HE ARG 4 -10.911 2.392 -6.262
29 HH11 ARG 4 HH11 ARG 4 -9.865 -0.939 -5.594
30 HH12 ARG 4 HH12 ARG 4 -8.862 -0.976 -7.129
31 HH21 ARG 4 HH21 ARG 4 -8.774 0.700 -8.409
32 HH22 ARG 4 HH22 ARG 4 -9.696 2.240 -8.025
33 H TYR 5 H TYR 5 -9.588 0.709 0.712
34 HA TYR 5 HA TYR 5 -11.170 1.973 2.833
35 HB2 TYR 5 HB2 TYR 5 -12.440 -0.066 2.523
36 HB3 TYR 5 HB3 TYR 5 -10.970 -0.992 2.570
37 HD1 TYR 5 HD1 TYR 5 -12.613 1.587 4.860
38 HD2 TYR 5 HD2 TYR 5 -10.790 -2.302 4.544
39 HE1 TYR 5 HE1 TYR 5 -12.950 1.223 7.266
40 HE2 TYR 5 HE2 TYR 5 -11.148 -2.656 6.944
41 HH TYR 5 HH TYR 5 -12.679 -0.161 8.981
42 H ASN 6 H ASN 6 -8.362 -0.149 2.173
43 HA ASN 6 HA ASN 6 -6.645 1.496 3.711
44 HB2 ASN 6 HB2 ASN 6 -7.034 -1.103 5.323
45 HB3 ASN 6 HB3 ASN 6 -5.848 0.130 5.636
46 HD21 ASN 6 HD21 ASN 6 -8.075 2.296 7.443
47 HD22 ASN 6 HD22 ASN 6 -6.555 2.235 6.415
48 H LYS 7 H LYS 7 -6.881 -1.412 1.716
49 HA LYS 7 HA LYS 7 -4.103 -2.148 2.243
50 HB2 LYS 7 HB2 LYS 7 -6.079 -2.984 0.031
51 HB3 LYS 7 HB3 LYS 7 -4.394 -3.426 -0.036
52 HG2 LYS 7 HG2 LYS 7 -5.435 -5.257 1.003
53 HG3 LYS 7 HG3 LYS 7 -4.525 -4.430 2.252
54 HD2 LYS 7 HD2 LYS 7 -7.179 -3.374 2.526
55 HD3 LYS 7 HD3 LYS 7 -7.433 -5.039 2.049
56 HE2 LYS 7 HE2 LYS 7 -5.945 -5.793 3.981
57 HE3 LYS 7 HE3 LYS 7 -5.688 -4.100 4.427
58 HZ1 LYS 7 HZ1 LYS 7 -8.312 -5.462 4.371
59 HZ2 LYS 7 HZ2 LYS 7 -7.430 -5.066 5.734
60 HZ3 LYS 7 HZ3 LYS 7 -8.052 -3.870 4.808
61 H ASP 8 H ASP 8 -5.087 0.656 0.390
62 HA ASP 8 HA ASP 8 -2.520 0.847 -1.105
63 HB2 ASP 8 HB2 ASP 8 -4.598 2.441 -1.351
64 HB3 ASP 8 HB3 ASP 8 -3.955 3.211 0.091
65 HD2 ASP 8 HD2 ASP 8 -1.987 4.132 -0.034
66 H PHE 9 H PHE 9 -3.435 1.394 2.212
67 HA PHE 9 HA PHE 9 -0.868 2.313 3.194
68 HB2 PHE 9 HB2 PHE 9 -3.250 2.919 4.086
69 HB3 PHE 9 HB3 PHE 9 -3.102 1.410 4.946
70 HD1 PHE 9 HD1 PHE 9 -1.347 4.665 4.388
71 HD2 PHE 9 HD2 PHE 9 -2.043 1.420 7.079
72 HE1 PHE 9 HE1 PHE 9 -0.105 5.912 6.238
73 HE2 PHE 9 HE2 PHE 9 -0.797 2.688 8.907
74 HZ PHE 9 HZ PHE 9 0.126 4.883 8.427
75 H ILE 10 H ILE 10 -1.289 -0.952 2.062
76 HA ILE 10 HA ILE 10 -0.252 -2.402 4.228
77 HB ILE 10 HB ILE 10 0.243 -2.993 1.355
78 HG12 ILE 10 HG12 ILE 10 -1.814 -4.393 2.988
79 HG13 ILE 10 HG13 ILE 10 -2.228 -2.865 2.269
80 HG21 ILE 10 HG21 ILE 10 0.644 -5.392 2.070
81 HG22 ILE 10 HG22 ILE 10 1.837 -4.322 2.802
82 HG23 ILE 10 HG23 ILE 10 0.469 -4.903 3.773
83 HD11 ILE 10 HD11 ILE 10 -1.116 -5.222 0.621
84 HD12 ILE 10 HD12 ILE 10 -1.674 -3.654 -0.015
85 HD13 ILE 10 HD13 ILE 10 -2.830 -4.785 0.735
86 H ASN 11 H ASN 11 1.033 -0.730 4.800
87 HA ASN 11 HA ASN 11 3.154 0.454 5.390
88 HB2 ASN 11 HB2 ASN 11 3.565 -1.910 5.771
89 HB3 ASN 11 HB3 ASN 11 4.338 -1.988 4.208
90 HD21 ASN 11 HD21 ASN 11 6.374 -0.292 7.382
91 HD22 ASN 11 HD22 ASN 11 4.580 -0.675 7.454
92 H ASN 12 H ASN 12 1.845 1.077 2.457
93 HA ASN 12 HA ASN 12 2.240 2.765 1.081
94 HB2 ASN 12 HB2 ASN 12 3.725 3.879 2.568
95 HB3 ASN 12 HB3 ASN 12 5.025 2.940 2.009
96 HD21 ASN 12 HD21 ASN 12 3.993 6.298 0.122
97 HD22 ASN 12 HD22 ASN 12 3.256 5.400 1.578
98 H LYS 13 H LYS 13 1.558 0.710 0.110
99 HA LYS 13 HA LYS 13 1.426 -0.642 -1.688
100 HB2 LYS 13 HB2 LYS 13 3.637 0.972 -3.013
101 HB3 LYS 13 HB3 LYS 13 2.545 -0.143 -3.814
102 HG2 LYS 13 HG2 LYS 13 1.824 2.529 -2.498
103 HG3 LYS 13 HG3 LYS 13 1.852 2.177 -4.212
104 HD2 LYS 13 HD2 LYS 13 -0.159 1.086 -2.146
105 HD3 LYS 13 HD3 LYS 13 -0.438 2.366 -3.313
106 HE2 LYS 13 HE2 LYS 13 -0.179 0.728 -5.227
107 HE3 LYS 13 HE3 LYS 13 0.116 -0.580 -4.073
108 HZ1 LYS 13 HZ1 LYS 13 -2.356 1.032 -4.216
109 HZ2 LYS 13 HZ2 LYS 13 -2.072 -0.216 -3.141
110 HZ3 LYS 13 HZ3 LYS 13 -2.167 -0.544 -4.740
111 H HIS 14 H HIS 14 2.048 -2.105 -0.131
112 HA HIS 14 HA HIS 14 3.063 -4.129 0.552
113 HB2 HIS 14 HB2 HIS 14 3.841 -4.354 -2.410
114 HB3 HIS 14 HB3 HIS 14 4.090 -5.626 -1.237
115 HD2 HIS 14 HD2 HIS 14 1.269 -3.928 -3.259
116 HE1 HIS 14 HE1 HIS 14 -0.467 -7.173 -1.315
117 HE2 HIS 14 HE2 HIS 14 -0.938 -5.396 -3.113
118 H LEU 15 H LEU 15 4.332 -2.341 1.678
119 HA LEU 15 HA LEU 15 6.315 -1.517 2.577
120 HB2 LEU 15 HB2 LEU 15 7.544 -4.220 1.752
121 HB3 LEU 15 HB3 LEU 15 8.206 -3.081 2.888
122 HG LEU 15 HG LEU 15 6.160 -3.477 4.455
123 HD11 LEU 15 HD11 LEU 15 4.532 -4.679 2.873
124 HD12 LEU 15 HD12 LEU 15 5.044 -5.840 4.092
125 HD13 LEU 15 HD13 LEU 15 5.746 -5.903 2.473
126 HD21 LEU 15 HD21 LEU 15 8.488 -4.516 4.806
127 HD22 LEU 15 HD22 LEU 15 7.247 -5.681 5.283
128 HD23 LEU 15 HD23 LEU 15 8.089 -5.865 3.739
129 H ASN 16 H ASN 16 5.794 -0.525 0.010
130 HA ASN 16 HA ASN 16 6.745 0.594 -1.779
131 HB2 ASN 16 HB2 ASN 16 7.504 1.803 0.131
132 HB3 ASN 16 HB3 ASN 16 9.004 0.981 0.112
133 HD21 ASN 16 HD21 ASN 16 8.498 4.190 -2.176
134 HD22 ASN 16 HD22 ASN 16 7.354 3.294 -1.009
135 H GLU 17 H GLU 17 6.564 -1.553 -2.949
136 HA GLU 17 HA GLU 17 7.194 -3.437 -3.918
137 HB2 GLU 17 HB2 GLU 17 9.121 -1.480 -5.049
138 HB3 GLU 17 HB3 GLU 17 8.605 -3.014 -5.741
139 HG2 GLU 17 HG2 GLU 17 6.207 -2.292 -5.732
140 HG3 GLU 17 HG3 GLU 17 6.670 -0.767 -5.068
141 HE2 GLU 17 HE2 GLU 17 7.219 -1.592 -8.995
142 H HIS 18 H HIS 18 7.820 -4.487 -1.870
143 HA HIS 18 HA HIS 18 9.135 -5.768 -0.472
144 HB2 HIS 18 HB2 HIS 18 8.983 -6.988 -2.643
145 HB3 HIS 18 HB3 HIS 18 10.575 -6.407 -3.079
146 HD2 HIS 18 HD2 HIS 18 10.673 -9.228 -3.186
147 HE1 HIS 18 HE1 HIS 18 11.502 -9.707 0.869
148 HE2 HIS 18 HE2 HIS 18 11.572 -10.980 -1.368
149 H ALA 19 H ALA 19 9.911 -4.107 0.814
150 HA ALA 19 HA ALA 19 12.801 -3.920 1.043
151 HB1 ALA 19 HB1 ALA 19 12.620 -2.136 -0.703
152 HB2 ALA 19 HB2 ALA 19 11.405 -1.263 0.261
153 HB3 ALA 19 HB3 ALA 19 13.080 -1.414 0.849
154 H HIS 20 H HIS 20 12.373 -4.745 3.059
155 HA HIS 20 HA HIS 20 10.563 -3.457 4.956
156 HB2 HIS 20 HB2 HIS 20 11.032 -5.963 4.782
157 HB3 HIS 20 HB3 HIS 20 12.555 -5.685 5.603
158 HD2 HIS 20 HD2 HIS 20 11.067 -7.502 7.178
159 HE1 HIS 20 HE1 HIS 20 8.919 -4.552 9.187
160 HE2 HIS 20 HE2 HIS 20 9.526 -7.052 9.318
161 HXT HIS 20 HXT HIS 20 14.062 -4.024 5.467
Start of MODEL 24
1 H1 SER 1 H1 SER 1 -6.700 -7.833 8.023
2 H2 SER 1 H2 SER 1 -7.857 -8.085 7.224
3 H3 SER 1 H3 SER 1 -6.440 -9.106 7.429
4 HA SER 1 HA SER 1 -8.525 -8.422 9.452
5 HB2 SER 1 HB2 SER 1 -8.308 -10.820 8.695
6 HB3 SER 1 HB3 SER 1 -6.719 -10.799 9.481
7 HG SER 1 HG SER 1 -7.778 -10.196 11.413
8 H ASP 2 H ASP 2 -6.352 -6.650 8.938
9 HA ASP 2 HA ASP 2 -5.540 -6.039 11.638
10 HB2 ASP 2 HB2 ASP 2 -3.728 -7.926 10.926
11 HB3 ASP 2 HB3 ASP 2 -3.072 -6.715 9.864
12 HD2 ASP 2 HD2 ASP 2 -3.542 -7.749 12.978
13 H THR 3 H THR 3 -6.950 -4.301 10.455
14 HA THR 3 HA THR 3 -6.021 -2.708 8.637
15 HB THR 3 HB THR 3 -7.587 -1.533 10.881
16 HG1 THR 3 HG1 THR 3 -9.407 -2.569 10.019
17 HG21 THR 3 HG21 THR 3 -8.906 -0.665 8.886
18 HG22 THR 3 HG22 THR 3 -7.164 -0.235 8.759
19 HG23 THR 3 HG23 THR 3 -7.814 -1.594 7.806
20 H ARG 4 H ARG 4 -4.841 -2.202 11.981
21 HA ARG 4 HA ARG 4 -3.582 0.334 11.453
22 HB2 ARG 4 HB2 ARG 4 -2.292 -1.865 13.254
23 HB3 ARG 4 HB3 ARG 4 -1.993 -0.153 13.380
24 HG2 ARG 4 HG2 ARG 4 -4.569 -1.656 14.114
25 HG3 ARG 4 HG3 ARG 4 -3.400 -1.004 15.217
26 HD2 ARG 4 HD2 ARG 4 -3.989 1.399 14.515
27 HD3 ARG 4 HD3 ARG 4 -5.093 0.827 13.298
28 HE ARG 4 HE ARG 4 -5.498 0.861 16.238
29 HH11 ARG 4 HH11 ARG 4 -8.424 -0.685 13.924
30 HH12 ARG 4 HH12 ARG 4 -6.770 -0.412 13.175
31 HH21 ARG 4 HH21 ARG 4 -7.470 0.506 17.012
32 HH22 ARG 4 HH22 ARG 4 -8.790 -0.199 15.951
33 H TYR 5 H TYR 5 -2.439 -2.829 10.643
34 HA TYR 5 HA TYR 5 0.191 -2.023 9.627
35 HB2 TYR 5 HB2 TYR 5 -0.230 -4.388 10.265
36 HB3 TYR 5 HB3 TYR 5 -1.284 -4.529 8.877
37 HD1 TYR 5 HD1 TYR 5 -0.350 -4.833 6.608
38 HD2 TYR 5 HD2 TYR 5 2.258 -4.204 9.974
39 HE1 TYR 5 HE1 TYR 5 1.556 -5.648 5.291
40 HE2 TYR 5 HE2 TYR 5 4.154 -5.032 8.648
41 HH TYR 5 HH TYR 5 3.733 -6.080 5.266
42 H ASN 6 H ASN 6 -3.040 -2.278 8.150
43 HA ASN 6 HA ASN 6 -2.020 -1.336 5.518
44 HB2 ASN 6 HB2 ASN 6 -4.872 -2.254 5.907
45 HB3 ASN 6 HB3 ASN 6 -4.014 -2.022 4.426
46 HD21 ASN 6 HD21 ASN 6 -2.309 -5.241 4.536
47 HD22 ASN 6 HD22 ASN 6 -2.134 -3.503 3.975
48 H LYS 7 H LYS 7 -3.424 0.577 8.097
49 HA LYS 7 HA LYS 7 -4.887 2.182 6.141
50 HB2 LYS 7 HB2 LYS 7 -6.040 3.249 7.675
51 HB3 LYS 7 HB3 LYS 7 -6.142 1.516 7.832
52 HG2 LYS 7 HG2 LYS 7 -6.104 2.755 9.997
53 HG3 LYS 7 HG3 LYS 7 -4.873 1.505 9.916
54 HD2 LYS 7 HD2 LYS 7 -4.162 4.265 8.928
55 HD3 LYS 7 HD3 LYS 7 -4.376 4.059 10.657
56 HE2 LYS 7 HE2 LYS 7 -2.588 2.035 9.285
57 HE3 LYS 7 HE3 LYS 7 -2.037 3.687 9.179
58 HZ1 LYS 7 HZ1 LYS 7 -1.149 2.598 11.137
59 HZ2 LYS 7 HZ2 LYS 7 -2.681 2.299 11.736
60 HZ3 LYS 7 HZ3 LYS 7 -2.154 3.842 11.621
61 H ASP 8 H ASP 8 -1.857 2.184 6.425
62 HA ASP 8 HA ASP 8 -1.391 5.200 6.073
63 HB2 ASP 8 HB2 ASP 8 -0.129 3.943 7.916
64 HB3 ASP 8 HB3 ASP 8 0.660 3.073 6.608
65 HD2 ASP 8 HD2 ASP 8 0.080 6.104 7.990
66 H PHE 9 H PHE 9 -2.802 3.981 4.133
67 HA PHE 9 HA PHE 9 -3.038 3.561 1.843
68 HB2 PHE 9 HB2 PHE 9 -1.670 5.484 1.824
69 HB3 PHE 9 HB3 PHE 9 -0.232 4.500 1.725
70 HD1 PHE 9 HD1 PHE 9 0.689 4.245 -0.423
71 HD2 PHE 9 HD2 PHE 9 -3.518 4.919 -0.082
72 HE1 PHE 9 HE1 PHE 9 0.498 4.455 -2.958
73 HE2 PHE 9 HE2 PHE 9 -3.684 5.080 -2.624
74 HZ PHE 9 HZ PHE 9 -1.674 4.844 -3.970
75 H ILE 10 H ILE 10 -2.976 0.910 3.282
76 HA ILE 10 HA ILE 10 -2.146 -1.008 3.597
77 HB ILE 10 HB ILE 10 -2.337 -0.472 0.712
78 HG12 ILE 10 HG12 ILE 10 -4.308 -2.171 2.120
79 HG13 ILE 10 HG13 ILE 10 -4.290 -0.505 2.639
80 HG21 ILE 10 HG21 ILE 10 -2.672 -2.956 0.237
81 HG22 ILE 10 HG22 ILE 10 -2.047 -3.310 1.864
82 HG23 ILE 10 HG23 ILE 10 -1.001 -2.557 0.638
83 HD11 ILE 10 HD11 ILE 10 -4.625 0.350 0.359
84 HD12 ILE 10 HD12 ILE 10 -5.945 -0.722 0.883
85 HD13 ILE 10 HD13 ILE 10 -4.716 -1.320 -0.278
86 H ASN 11 H ASN 11 -0.287 -0.180 4.783
87 HA ASN 11 HA ASN 11 1.998 0.015 5.382
88 HB2 ASN 11 HB2 ASN 11 1.428 -2.387 5.233
89 HB3 ASN 11 HB3 ASN 11 2.233 -2.410 3.691
90 HD21 ASN 11 HD21 ASN 11 4.528 -2.033 7.130
91 HD22 ASN 11 HD22 ASN 11 2.767 -1.508 7.075
92 H ASN 12 H ASN 12 1.352 1.755 2.723
93 HA ASN 12 HA ASN 12 2.481 3.010 1.258
94 HB2 ASN 12 HB2 ASN 12 3.799 3.598 3.174
95 HB3 ASN 12 HB3 ASN 12 4.908 2.361 2.822
96 HD21 ASN 12 HD21 ASN 12 5.287 5.945 1.124
97 HD22 ASN 12 HD22 ASN 12 3.999 5.229 2.267
98 H LYS 13 H LYS 13 1.532 1.039 0.031
99 HA LYS 13 HA LYS 13 1.636 -0.411 -1.763
100 HB2 LYS 13 HB2 LYS 13 4.140 1.174 -2.533
101 HB3 LYS 13 HB3 LYS 13 3.356 0.021 -3.587
102 HG2 LYS 13 HG2 LYS 13 2.107 2.621 -2.547
103 HG3 LYS 13 HG3 LYS 13 2.754 2.355 -4.149
104 HD2 LYS 13 HD2 LYS 13 0.265 0.965 -2.968
105 HD3 LYS 13 HD3 LYS 13 0.270 2.318 -4.086
106 HE2 LYS 13 HE2 LYS 13 1.398 0.882 -5.859
107 HE3 LYS 13 HE3 LYS 13 1.348 -0.502 -4.757
108 HZ1 LYS 13 HZ1 LYS 13 -0.512 -0.500 -6.251
109 HZ2 LYS 13 HZ2 LYS 13 -1.028 0.996 -5.711
110 HZ3 LYS 13 HZ3 LYS 13 -1.071 -0.280 -4.691
111 H HIS 14 H HIS 14 2.256 -1.681 0.369
112 HA HIS 14 HA HIS 14 3.239 -3.638 1.260
113 HB2 HIS 14 HB2 HIS 14 3.553 -4.448 -1.688
114 HB3 HIS 14 HB3 HIS 14 3.780 -5.524 -0.328
115 HD2 HIS 14 HD2 HIS 14 1.545 -6.091 1.271
116 HE1 HIS 14 HE1 HIS 14 -1.239 -5.111 -1.660
117 HE2 HIS 14 HE2 HIS 14 -1.012 -6.325 0.595
118 H LEU 15 H LEU 15 4.818 -1.987 1.969
119 HA LEU 15 HA LEU 15 6.965 -1.236 2.435
120 HB2 LEU 15 HB2 LEU 15 7.965 -3.995 1.500
121 HB3 LEU 15 HB3 LEU 15 8.822 -2.830 2.470
122 HG LEU 15 HG LEU 15 7.004 -3.170 4.351
123 HD11 LEU 15 HD11 LEU 15 5.257 -4.543 3.023
124 HD12 LEU 15 HD12 LEU 15 5.967 -5.595 4.245
125 HD13 LEU 15 HD13 LEU 15 6.480 -5.730 2.560
126 HD21 LEU 15 HD21 LEU 15 9.413 -4.088 4.420
127 HD22 LEU 15 HD22 LEU 15 8.303 -5.280 5.119
128 HD23 LEU 15 HD23 LEU 15 8.934 -5.507 3.480
129 H ASN 16 H ASN 16 5.988 -0.350 -0.053
130 HA ASN 16 HA ASN 16 6.611 0.614 -2.061
131 HB2 ASN 16 HB2 ASN 16 7.731 1.903 -0.328
132 HB3 ASN 16 HB3 ASN 16 9.188 1.076 -0.650
133 HD21 ASN 16 HD21 ASN 16 8.156 4.233 -2.841
134 HD22 ASN 16 HD22 ASN 16 7.296 3.340 -1.448
135 H GLU 17 H GLU 17 6.301 -1.695 -2.979
136 HA GLU 17 HA GLU 17 6.825 -3.629 -3.885
137 HB2 GLU 17 HB2 GLU 17 8.501 -1.771 -5.484
138 HB3 GLU 17 HB3 GLU 17 7.908 -3.366 -5.935
139 HG2 GLU 17 HG2 GLU 17 5.534 -2.659 -5.606
140 HG3 GLU 17 HG3 GLU 17 6.059 -1.076 -5.161
141 HE2 GLU 17 HE2 GLU 17 6.745 0.039 -8.384
142 H HIS 18 H HIS 18 7.764 -4.569 -1.923
143 HA HIS 18 HA HIS 18 9.233 -5.757 -0.683
144 HB2 HIS 18 HB2 HIS 18 9.107 -6.976 -2.816
145 HB3 HIS 18 HB3 HIS 18 10.600 -6.245 -3.351
146 HD2 HIS 18 HD2 HIS 18 10.970 -9.045 -3.470
147 HE1 HIS 18 HE1 HIS 18 12.127 -9.411 0.515
148 HE2 HIS 18 HE2 HIS 18 12.171 -10.684 -1.724
149 H ALA 19 H ALA 19 10.094 -4.489 0.736
150 HA ALA 19 HA ALA 19 11.787 -3.615 2.062
151 HB1 ALA 19 HB1 ALA 19 13.464 -5.152 1.090
152 HB2 ALA 19 HB2 ALA 19 14.170 -3.585 1.527
153 HB3 ALA 19 HB3 ALA 19 13.857 -3.966 -0.179
154 H HIS 20 H HIS 20 11.154 -1.626 2.469
155 HA HIS 20 HA HIS 20 11.126 0.558 0.545
156 HB2 HIS 20 HB2 HIS 20 9.486 0.188 2.463
157 HB3 HIS 20 HB3 HIS 20 10.716 0.736 3.582
158 HD2 HIS 20 HD2 HIS 20 8.458 2.396 3.930
159 HE1 HIS 20 HE1 HIS 20 9.467 5.018 0.859
160 HE2 HIS 20 HE2 HIS 20 7.948 4.819 2.926
161 HXT HIS 20 HXT HIS 20 12.979 1.618 -0.018