Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
631005 | 5vr5 RC | 30292 | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 SER 1 H SER 1 -13.257 -2.394 0.934
2 HA SER 1 HA SER 1 -10.519 -1.513 1.632
3 HB2 SER 1 HB2 SER 1 -10.510 -4.046 1.779
4 HB3 SER 1 HB3 SER 1 -11.120 -4.122 0.111
5 HG SER 1 HG SER 1 -9.201 -3.011 -0.517
6 H ASP 2 H ASP 2 -12.825 -2.104 -1.015
7 HA ASP 2 HA ASP 2 -11.135 -0.569 -2.871
8 HB2 ASP 2 HB3 ASP 2 -13.065 -1.226 -4.549
9 HB3 ASP 2 HB2 ASP 2 -12.533 -2.660 -3.717
10 HD2 ASP 2 HD2 ASP 2 -14.889 -0.298 -4.076
11 H THR 3 H THR 3 -12.382 0.687 -0.516
12 HA THR 3 HA THR 3 -13.440 3.166 -1.805
13 HB THR 3 HB THR 3 -14.706 3.461 0.360
14 HG1 THR 3 HG1 THR 3 -13.513 2.032 1.600
15 HG21 THR 3 HG21 THR 3 -15.958 2.563 -1.637
16 HG22 THR 3 HG22 THR 3 -15.581 0.903 -1.109
17 HG23 THR 3 HG23 THR 3 -16.611 1.942 -0.095
18 H ARG 4 H ARG 4 -10.868 2.862 -1.703
19 HA ARG 4 HA ARG 4 -8.848 3.833 -1.098
20 HB2 ARG 4 HB2 ARG 4 -10.474 5.913 0.530
21 HB3 ARG 4 HB3 ARG 4 -8.822 6.084 0.101
22 HG2 ARG 4 HG2 ARG 4 -11.113 5.912 -2.071
23 HG3 ARG 4 HG3 ARG 4 -10.481 7.411 -1.509
24 HD2 ARG 4 HD3 ARG 4 -8.811 5.250 -2.948
25 HD3 ARG 4 HD2 ARG 4 -9.617 6.609 -3.713
26 HE ARG 4 HE ARG 4 -7.637 7.194 -1.514
27 HH11 ARG 4 HH11 ARG 4 -5.637 9.017 -3.679
28 HH12 ARG 4 HH12 ARG 4 -5.973 8.468 -1.960
29 HH21 ARG 4 HH21 ARG 4 -8.309 7.306 -4.998
30 HH22 ARG 4 HH22 ARG 4 -6.868 8.406 -5.282
31 H TYR 5 H TYR 5 -9.813 1.712 0.508
32 HA TYR 5 HA TYR 5 -7.803 2.015 2.809
33 HB2 TYR 5 HB2 TYR 5 -10.451 2.068 3.278
34 HB3 TYR 5 HB3 TYR 5 -10.414 0.371 2.929
35 HD1 TYR 5 HD1 TYR 5 -9.060 3.052 5.192
36 HD2 TYR 5 HD2 TYR 5 -9.557 -1.194 4.691
37 HE1 TYR 5 HE1 TYR 5 -8.411 2.690 7.533
38 HE2 TYR 5 HE2 TYR 5 -8.912 -1.540 7.033
39 HH TYR 5 HH TYR 5 -8.068 1.204 9.147
40 H ASN 6 H ASN 6 -7.057 1.127 0.335
41 HA ASN 6 HA ASN 6 -6.282 -1.788 0.939
42 HB2 ASN 6 HB2 ASN 6 -7.593 -1.197 -1.201
43 HB3 ASN 6 HB3 ASN 6 -6.221 -0.264 -1.744
44 HD21 ASN 6 HD21 ASN 6 -6.032 -4.385 -1.958
45 HD22 ASN 6 HD22 ASN 6 -7.334 -3.536 -0.981
46 H LYS 7 H LYS 7 -4.976 -0.226 2.592
47 HA LYS 7 HA LYS 7 -2.911 0.257 3.417
48 HB2 LYS 7 HB3 LYS 7 -1.715 -1.112 0.964
49 HB3 LYS 7 HB2 LYS 7 -0.826 -0.606 2.384
50 HG2 LYS 7 HG3 LYS 7 -3.044 -2.733 2.334
51 HG3 LYS 7 HG2 LYS 7 -1.325 -3.061 2.349
52 HD2 LYS 7 HD2 LYS 7 -2.957 -1.743 4.601
53 HD3 LYS 7 HD3 LYS 7 -2.400 -3.397 4.580
54 HE2 LYS 7 HE3 LYS 7 -0.580 -0.899 4.729
55 HE3 LYS 7 HE2 LYS 7 -1.034 -1.919 6.087
56 HZ1 LYS 7 HZ1 LYS 7 0.106 -3.778 5.015
57 HZ2 LYS 7 HZ2 LYS 7 0.536 -2.840 3.746
58 HZ3 LYS 7 HZ3 LYS 7 1.131 -2.481 5.267
59 H ASP 8 H ASP 8 -3.705 2.312 3.211
60 HA ASP 8 HA ASP 8 -4.028 4.554 2.279
61 HB2 ASP 8 HB3 ASP 8 -2.339 4.514 3.921
62 HB3 ASP 8 HB2 ASP 8 -1.173 3.912 2.760
63 HD2 ASP 8 HD2 ASP 8 -2.329 7.832 2.516
64 H PHE 9 H PHE 9 -4.633 2.946 0.172
65 HA PHE 9 HA PHE 9 -4.742 2.692 -2.082
66 HB2 PHE 9 HB2 PHE 9 -5.424 5.069 -1.666
67 HB3 PHE 9 HB3 PHE 9 -3.846 5.625 -2.189
68 HD1 PHE 9 HD1 PHE 9 -3.487 6.007 -4.567
69 HD2 PHE 9 HD2 PHE 9 -6.847 3.612 -3.343
70 HE1 PHE 9 HE1 PHE 9 -4.350 6.022 -6.869
71 HE2 PHE 9 HE2 PHE 9 -7.696 3.639 -5.651
72 HZ PHE 9 HZ PHE 9 -6.452 4.842 -7.417
73 H ILE 10 H ILE 10 -2.503 1.387 -1.111
74 HA ILE 10 HA ILE 10 -0.312 0.593 -1.574
75 HB ILE 10 HB ILE 10 -2.179 0.664 -3.883
76 HG12 ILE 10 HG12 ILE 10 -0.297 -1.566 -3.028
77 HG13 ILE 10 HG11 ILE 10 -1.829 -1.140 -2.256
78 HG21 ILE 10 HG21 ILE 10 -0.373 1.700 -5.227
79 HG22 ILE 10 HG22 ILE 10 0.611 0.239 -4.984
80 HG23 ILE 10 HG23 ILE 10 -0.942 0.134 -5.808
81 HD11 ILE 10 HD11 ILE 10 -3.052 -1.606 -4.431
82 HD12 ILE 10 HD12 ILE 10 -1.506 -2.107 -5.171
83 HD13 ILE 10 HD13 ILE 10 -2.175 -3.021 -3.801
84 H ASN 11 H ASN 11 -0.406 3.203 -1.026
85 HA ASN 11 HA ASN 11 2.314 4.157 -1.673
86 HB2 ASN 11 HB2 ASN 11 0.376 5.812 -1.524
87 HB3 ASN 11 HB3 ASN 11 0.210 5.422 0.176
88 HD21 ASN 11 HD21 ASN 11 3.295 7.904 -0.969
89 HD22 ASN 11 HD22 ASN 11 2.359 6.913 -2.198
90 H ASN 12 H ASN 12 0.465 3.640 1.419
91 HA ASN 12 HA ASN 12 2.704 2.608 2.809
92 HB2 ASN 12 HB2 ASN 12 0.633 3.575 3.869
93 HB3 ASN 12 HB3 ASN 12 -0.183 2.036 3.622
94 HD21 ASN 12 HD21 ASN 12 2.618 2.425 6.635
95 HD22 ASN 12 HD22 ASN 12 2.460 3.663 5.287
96 H LYS 13 H LYS 13 2.549 1.164 0.214
97 HA LYS 13 HA LYS 13 1.769 -1.514 -0.333
98 HB2 LYS 13 HB2 LYS 13 4.517 -0.324 -0.437
99 HB3 LYS 13 HB3 LYS 13 3.987 -1.759 -1.269
100 HG2 LYS 13 HG3 LYS 13 3.032 1.083 -1.819
101 HG3 LYS 13 HG2 LYS 13 4.398 0.311 -2.584
102 HD2 LYS 13 HD2 LYS 13 1.510 -0.565 -2.784
103 HD3 LYS 13 HD3 LYS 13 2.478 0.269 -4.008
104 HE2 LYS 13 HE2 LYS 13 3.975 -1.756 -4.247
105 HE3 LYS 13 HE3 LYS 13 2.968 -2.638 -3.086
106 HZ1 LYS 13 HZ1 LYS 13 1.085 -2.330 -4.581
107 HZ2 LYS 13 HZ2 LYS 13 2.012 -1.521 -5.657
108 HZ3 LYS 13 HZ3 LYS 13 2.350 -3.125 -5.330
109 H LEU 14 H LEU 14 3.155 -0.696 2.095
110 HA LEU 14 HA LEU 14 5.141 -0.533 3.842
111 HB2 LEU 14 HB3 LEU 14 3.805 -2.459 4.453
112 HB3 LEU 14 HB2 LEU 14 4.487 -3.396 3.175
113 HG LEU 14 HG LEU 14 6.799 -3.275 4.285
114 HD11 LEU 14 HD11 LEU 14 6.963 -2.586 6.695
115 HD12 LEU 14 HD12 LEU 14 5.272 -2.024 6.669
116 HD13 LEU 14 HD13 LEU 14 6.505 -1.211 5.675
117 HD21 LEU 14 HD21 LEU 14 6.309 -4.971 6.043
118 HD22 LEU 14 HD22 LEU 14 5.353 -5.282 4.583
119 HD23 LEU 14 HD23 LEU 14 4.578 -4.546 6.009
120 H LEU 15 H LEU 15 5.384 0.968 1.483
121 HA LEU 15 HA LEU 15 6.998 1.390 -0.043
122 HB2 LEU 15 HB2 LEU 15 8.910 0.305 2.079
123 HB3 LEU 15 HB3 LEU 15 9.450 1.196 0.689
124 HG LEU 15 HG LEU 15 7.298 2.596 2.403
125 HD11 LEU 15 HD11 LEU 15 8.643 1.597 4.082
126 HD12 LEU 15 HD12 LEU 15 8.839 3.364 4.030
127 HD13 LEU 15 HD13 LEU 15 10.136 2.293 3.370
128 HD21 LEU 15 HD21 LEU 15 8.509 4.611 1.777
129 HD22 LEU 15 HD22 LEU 15 8.131 3.668 0.320
130 HD23 LEU 15 HD23 LEU 15 9.793 3.658 0.974
131 H ASN 16 H ASN 16 5.976 -1.432 0.220
132 HA ASN 16 HA ASN 16 5.675 -3.377 -0.801
133 HB2 ASN 16 HB2 ASN 16 5.356 -2.901 -2.677
134 HB3 ASN 16 HB3 ASN 16 6.157 -1.467 -2.671
135 HD21 ASN 16 HD21 ASN 16 7.851 -4.870 -4.486
136 HD22 ASN 16 HD22 ASN 16 6.608 -4.896 -3.116
137 H GLU 17 H GLU 17 6.215 -4.603 0.713
138 HA GLU 17 HA GLU 17 7.375 -5.315 2.643
139 HB2 GLU 17 HB2 GLU 17 8.350 -6.607 0.152
140 HB3 GLU 17 HB3 GLU 17 8.696 -7.296 1.751
141 HG2 GLU 17 HG2 GLU 17 6.024 -7.157 2.036
142 HG3 GLU 17 HG3 GLU 17 5.984 -6.940 0.303
143 HE2 GLU 17 HE2 GLU 17 6.851 -10.186 -0.536
144 H HIS 18 H HIS 18 8.247 -2.849 2.747
145 HA HIS 18 HA HIS 18 10.016 -1.434 3.153
146 HB2 HIS 18 HB2 HIS 18 10.253 -3.273 4.876
147 HB3 HIS 18 HB3 HIS 18 11.668 -3.861 4.000
148 HD2 HIS 18 HD2 HIS 18 12.522 -3.156 6.610
149 HE1 HIS 18 HE2 HIS 18 13.174 0.851 5.663
150 HE2 HIS 18 HE3 HIS 18 13.741 -0.918 7.448
151 H ALA 19 H ALA 19 9.659 -1.966 0.534
152 HA ALA 19 HA ALA 19 10.389 -1.719 -1.579
153 HB1 ALA 19 HB1 ALA 19 11.323 0.432 -0.735
154 HB2 ALA 19 HB2 ALA 19 12.347 -0.209 -2.034
155 HB3 ALA 19 HB3 ALA 19 12.879 -0.341 -0.340
156 H HIS 20 H HIS 20 10.579 -3.687 -2.375
157 HA HIS 20 HA HIS 20 12.843 -5.465 -1.989
158 HB2 HIS 20 HB3 HIS 20 10.403 -6.126 -2.421
159 HB3 HIS 20 HB2 HIS 20 10.635 -5.711 -4.107
160 HD2 HIS 20 HD2 HIS 20 9.836 -8.414 -4.029
161 HE1 HIS 20 HE2 HIS 20 13.679 -9.899 -3.409
162 HE2 HIS 20 HE3 HIS 20 11.321 -10.637 -4.135
163 HXT HIS 20 HXT HIS 20 14.777 -5.128 -3.001
Start of MODEL 2
1 H1 SER 1 H SER 1 -12.510 -3.362 0.651
2 HA SER 1 HA SER 1 -9.800 -2.305 1.125
3 HB2 SER 1 HB2 SER 1 -9.676 -4.710 1.909
4 HB3 SER 1 HB3 SER 1 -10.331 -5.233 0.342
5 HG SER 1 HG SER 1 -8.053 -5.365 0.484
6 H ASP 2 H ASP 2 -12.090 -3.608 -1.211
7 HA ASP 2 HA ASP 2 -10.443 -2.566 -3.477
8 HB2 ASP 2 HB3 ASP 2 -11.615 -4.999 -3.552
9 HB3 ASP 2 HB2 ASP 2 -13.103 -4.107 -3.763
10 HD2 ASP 2 HD2 ASP 2 -10.261 -4.287 -6.669
11 H THR 3 H THR 3 -11.614 -0.809 -1.598
12 HA THR 3 HA THR 3 -12.902 1.105 -3.454
13 HB THR 3 HB THR 3 -14.883 0.061 -2.580
14 HG1 THR 3 HG1 THR 3 -14.819 2.276 -2.984
15 HG21 THR 3 HG21 THR 3 -14.076 0.930 0.264
16 HG22 THR 3 HG22 THR 3 -14.148 -0.751 -0.328
17 HG23 THR 3 HG23 THR 3 -15.634 0.227 -0.239
18 H ARG 4 H ARG 4 -10.529 1.360 -3.081
19 HA ARG 4 HA ARG 4 -8.735 2.638 -2.428
20 HB2 ARG 4 HB2 ARG 4 -10.839 4.664 -1.364
21 HB3 ARG 4 HB3 ARG 4 -9.172 5.014 -1.546
22 HG2 ARG 4 HG3 ARG 4 -9.739 5.821 -3.720
23 HG3 ARG 4 HG2 ARG 4 -9.582 4.170 -4.197
24 HD2 ARG 4 HD3 ARG 4 -11.626 5.024 -5.112
25 HD3 ARG 4 HD2 ARG 4 -12.050 3.794 -3.928
26 HE ARG 4 HE ARG 4 -12.038 6.529 -2.804
27 HH11 ARG 4 HH11 ARG 4 -15.583 5.047 -4.041
28 HH12 ARG 4 HH12 ARG 4 -14.046 4.206 -4.585
29 HH21 ARG 4 HH21 ARG 4 -13.897 7.436 -2.222
30 HH22 ARG 4 HH22 ARG 4 -15.502 6.753 -2.792
31 H TYR 5 H TYR 5 -9.472 0.645 -0.565
32 HA TYR 5 HA TYR 5 -7.700 1.650 1.718
33 HB2 TYR 5 HB3 TYR 5 -10.380 1.435 2.045
34 HB3 TYR 5 HB2 TYR 5 -10.088 -0.266 2.075
35 HD1 TYR 5 HD1 TYR 5 -8.999 -1.268 4.154
36 HD2 TYR 5 HD2 TYR 5 -9.401 3.000 3.762
37 HE1 TYR 5 HE1 TYR 5 -8.469 -0.994 6.532
38 HE2 TYR 5 HE2 TYR 5 -8.863 3.260 6.144
39 HH TYR 5 HH TYR 5 -8.180 0.433 8.209
40 H ASN 6 H ASN 6 -6.667 0.461 -0.489
41 HA ASN 6 HA ASN 6 -5.773 -2.287 0.567
42 HB2 ASN 6 HB3 ASN 6 -6.767 -2.017 -1.803
43 HB3 ASN 6 HB2 ASN 6 -5.345 -1.097 -2.240
44 HD21 ASN 6 HD21 ASN 6 -5.059 -5.201 -1.871
45 HD22 ASN 6 HD22 ASN 6 -6.522 -4.279 -1.259
46 H LYS 7 H LYS 7 -4.823 -0.474 2.203
47 HA LYS 7 HA LYS 7 -2.979 0.144 3.286
48 HB2 LYS 7 HB3 LYS 7 -1.294 -1.265 1.191
49 HB3 LYS 7 HB2 LYS 7 -0.668 -0.562 2.675
50 HG2 LYS 7 HG2 LYS 7 -2.716 -2.853 2.495
51 HG3 LYS 7 HG3 LYS 7 -1.011 -3.048 2.823
52 HD2 LYS 7 HD3 LYS 7 -3.084 -1.670 4.633
53 HD3 LYS 7 HD2 LYS 7 -2.432 -3.267 4.868
54 HE2 LYS 7 HE2 LYS 7 -0.775 -0.652 5.053
55 HE3 LYS 7 HE3 LYS 7 -1.469 -1.512 6.419
56 HZ1 LYS 7 HZ1 LYS 7 0.815 -2.083 6.155
57 HZ2 LYS 7 HZ2 LYS 7 -0.100 -3.416 5.914
58 HZ3 LYS 7 HZ3 LYS 7 0.565 -2.630 4.597
59 H ASP 8 H ASP 8 -3.672 2.067 3.096
60 HA ASP 8 HA ASP 8 -4.048 4.328 2.285
61 HB2 ASP 8 HB3 ASP 8 -2.299 4.327 3.827
62 HB3 ASP 8 HB2 ASP 8 -1.151 3.716 2.652
63 HD2 ASP 8 HD2 ASP 8 0.034 6.949 2.686
64 H PHE 9 H PHE 9 -4.810 2.832 0.137
65 HA PHE 9 HA PHE 9 -4.963 2.620 -2.160
66 HB2 PHE 9 HB2 PHE 9 -5.672 4.954 -1.650
67 HB3 PHE 9 HB3 PHE 9 -4.092 5.564 -2.098
68 HD1 PHE 9 HD1 PHE 9 -7.076 3.677 -3.455
69 HD2 PHE 9 HD2 PHE 9 -3.608 6.024 -4.445
70 HE1 PHE 9 HE1 PHE 9 -7.829 3.822 -5.797
71 HE2 PHE 9 HE2 PHE 9 -4.378 6.161 -6.777
72 HZ PHE 9 HZ PHE 9 -6.485 5.063 -7.458
73 H ILE 10 H ILE 10 -2.745 1.238 -1.325
74 HA ILE 10 HA ILE 10 -0.714 0.478 -1.766
75 HB ILE 10 HB ILE 10 -2.178 0.853 -4.222
76 HG12 ILE 10 HG11 ILE 10 -0.361 -1.450 -3.376
77 HG13 ILE 10 HG12 ILE 10 -1.996 -1.145 -2.766
78 HG21 ILE 10 HG21 ILE 10 0.806 0.447 -4.841
79 HG22 ILE 10 HG22 ILE 10 -0.111 1.939 -5.184
80 HG23 ILE 10 HG23 ILE 10 -0.549 0.429 -5.993
81 HD11 ILE 10 HD11 ILE 10 -2.955 -1.418 -5.084
82 HD12 ILE 10 HD12 ILE 10 -1.324 -1.782 -5.713
83 HD13 ILE 10 HD13 ILE 10 -2.085 -2.868 -4.532
84 H ASN 11 H ASN 11 -0.756 3.257 -1.011
85 HA ASN 11 HA ASN 11 1.959 4.160 -1.708
86 HB2 ASN 11 HB3 ASN 11 0.034 5.768 -1.516
87 HB3 ASN 11 HB2 ASN 11 -0.019 5.463 0.207
88 HD21 ASN 11 HD21 ASN 11 3.034 7.851 -1.250
89 HD22 ASN 11 HD22 ASN 11 2.200 6.639 -2.348
90 H ASN 12 H ASN 12 0.435 3.289 1.459
91 HA ASN 12 HA ASN 12 2.797 3.331 2.999
92 HB2 ASN 12 HB3 ASN 12 0.489 3.022 3.937
93 HB3 ASN 12 HB2 ASN 12 0.461 1.364 3.383
94 HD21 ASN 12 HD21 ASN 12 2.493 2.312 6.850
95 HD22 ASN 12 HD22 ASN 12 1.946 3.600 5.658
96 H LYS 13 H LYS 13 1.783 0.344 1.306
97 HA LYS 13 HA LYS 13 4.108 -1.189 2.036
98 HB2 LYS 13 HB3 LYS 13 2.470 -1.527 -0.551
99 HB3 LYS 13 HB2 LYS 13 3.636 -2.682 0.051
100 HG2 LYS 13 HG2 LYS 13 0.976 -1.927 1.349
101 HG3 LYS 13 HG3 LYS 13 1.358 -3.427 0.540
102 HD2 LYS 13 HD3 LYS 13 2.545 -2.453 3.213
103 HD3 LYS 13 HD2 LYS 13 1.267 -3.639 3.011
104 HE2 LYS 13 HE2 LYS 13 2.877 -5.193 1.789
105 HE3 LYS 13 HE3 LYS 13 4.178 -4.020 2.032
106 HZ1 LYS 13 HZ1 LYS 13 3.898 -4.245 4.410
107 HZ2 LYS 13 HZ2 LYS 13 4.221 -5.693 3.721
108 HZ3 LYS 13 HZ3 LYS 13 2.656 -5.342 4.191
109 H LEU 14 H LEU 14 3.652 0.935 -0.739
110 HA LEU 14 HA LEU 14 6.291 0.399 -1.972
111 HB2 LEU 14 HB3 LEU 14 4.248 1.304 -3.214
112 HB3 LEU 14 HB2 LEU 14 4.423 2.821 -2.350
113 HG LEU 14 HG LEU 14 6.679 3.173 -3.461
114 HD11 LEU 14 HD11 LEU 14 5.982 0.640 -5.102
115 HD12 LEU 14 HD12 LEU 14 7.353 0.821 -3.980
116 HD13 LEU 14 HD13 LEU 14 7.303 1.779 -5.467
117 HD21 LEU 14 HD21 LEU 14 5.748 3.771 -5.694
118 HD22 LEU 14 HD22 LEU 14 4.605 4.193 -4.405
119 HD23 LEU 14 HD23 LEU 14 4.319 2.746 -5.405
120 H LEU 15 H LEU 15 5.331 2.747 0.547
121 HA LEU 15 HA LEU 15 7.941 4.080 0.452
122 HB2 LEU 15 HB3 LEU 15 5.628 4.317 2.428
123 HB3 LEU 15 HB2 LEU 15 7.078 5.278 2.551
124 HG LEU 15 HG LEU 15 5.190 5.423 0.084
125 HD11 LEU 15 HD11 LEU 15 5.552 7.304 2.484
126 HD12 LEU 15 HD12 LEU 15 4.144 6.251 2.162
127 HD13 LEU 15 HD13 LEU 15 4.524 7.588 1.047
128 HD21 LEU 15 HD21 LEU 15 7.494 6.001 -0.591
129 HD22 LEU 15 HD22 LEU 15 7.667 7.109 0.797
130 HD23 LEU 15 HD23 LEU 15 6.495 7.459 -0.506
131 H ASN 16 H ASN 16 7.847 1.203 1.096
132 HA ASN 16 HA ASN 16 9.938 1.219 3.236
133 HB2 ASN 16 HB2 ASN 16 7.509 0.371 3.878
134 HB3 ASN 16 HB3 ASN 16 7.819 -0.990 2.844
135 HD21 ASN 16 HD21 ASN 16 9.703 -0.847 6.524
136 HD22 ASN 16 HD22 ASN 16 8.933 0.648 5.789
137 H GLU 17 H GLU 17 11.347 1.441 1.254
138 HA GLU 17 HA GLU 17 12.141 0.841 -0.951
139 HB2 GLU 17 HB2 GLU 17 13.007 -1.000 1.215
140 HB3 GLU 17 HB3 GLU 17 13.864 -0.911 -0.335
141 HG2 GLU 17 HG2 GLU 17 14.020 1.701 0.228
142 HG3 GLU 17 HG3 GLU 17 13.569 1.251 1.855
143 HE2 GLU 17 HE2 GLU 17 14.809 -0.113 2.970
144 H HIS 18 H HIS 18 9.817 0.295 -1.661
145 HA HIS 18 HA HIS 18 8.270 -1.002 -2.758
146 HB2 HIS 18 HB2 HIS 18 10.365 -0.903 -4.232
147 HB3 HIS 18 HB3 HIS 18 10.640 -2.597 -3.845
148 HD2 HIS 18 HD2 HIS 18 10.322 -2.403 -6.654
149 HE1 HIS 18 HE2 HIS 18 6.168 -2.703 -6.529
150 HE2 HIS 18 HE3 HIS 18 8.157 -2.898 -8.153
151 H ALA 19 H ALA 19 8.437 -1.750 -0.064
152 HA ALA 19 HA ALA 19 7.367 -3.252 1.325
153 HB1 ALA 19 HB1 ALA 19 6.014 -5.159 0.599
154 HB2 ALA 19 HB2 ALA 19 6.644 -5.047 -1.059
155 HB3 ALA 19 HB3 ALA 19 5.652 -3.730 -0.391
156 H HIS 20 H HIS 20 9.316 -3.579 2.361
157 HA HIS 20 HA HIS 20 11.204 -5.662 1.597
158 HB2 HIS 20 HB3 HIS 20 11.732 -3.474 2.839
159 HB3 HIS 20 HB2 HIS 20 11.095 -4.215 4.295
160 HD2 HIS 20 HD2 HIS 20 13.768 -3.496 4.837
161 HE1 HIS 20 HE2 HIS 20 15.386 -7.005 3.282
162 HE2 HIS 20 HE3 HIS 20 15.977 -5.006 4.792
163 HXT HIS 20 HXT HIS 20 9.846 -8.492 3.330
Start of MODEL 3
1 H1 SER 1 H SER 1 -15.037 1.860 0.601
2 HA SER 1 HA SER 1 -12.235 1.923 1.518
3 HB2 SER 1 HB3 SER 1 -13.592 1.877 3.658
4 HB3 SER 1 HB2 SER 1 -14.466 0.451 3.055
5 HG SER 1 HG SER 1 -11.663 0.666 3.551
6 H ASP 2 H ASP 2 -14.878 -0.007 0.219
7 HA ASP 2 HA ASP 2 -13.089 -2.307 -0.315
8 HB2 ASP 2 HB2 ASP 2 -15.712 -2.578 0.244
9 HB3 ASP 2 HB3 ASP 2 -15.968 -2.012 -1.397
10 HD2 ASP 2 HD2 ASP 2 -14.419 -5.691 -0.585
11 H THR 3 H THR 3 -12.759 0.312 -1.613
12 HA THR 3 HA THR 3 -11.634 -0.666 -4.096
13 HB THR 3 HB THR 3 -14.010 -0.336 -4.850
14 HG1 THR 3 HG1 THR 3 -12.249 -0.312 -6.248
15 HG21 THR 3 HG21 THR 3 -14.562 1.814 -3.643
16 HG22 THR 3 HG22 THR 3 -14.875 1.892 -5.398
17 HG23 THR 3 HG23 THR 3 -13.429 2.682 -4.715
18 H ARG 4 H ARG 4 -10.920 0.837 -1.693
19 HA ARG 4 HA ARG 4 -8.669 2.140 -2.783
20 HB2 ARG 4 HB3 ARG 4 -9.073 4.682 -2.077
21 HB3 ARG 4 HB2 ARG 4 -10.151 4.217 -3.303
22 HG2 ARG 4 HG2 ARG 4 -11.194 3.686 -0.430
23 HG3 ARG 4 HG3 ARG 4 -10.969 5.353 -0.809
24 HD2 ARG 4 HD2 ARG 4 -12.545 3.431 -2.644
25 HD3 ARG 4 HD3 ARG 4 -13.258 4.253 -1.267
26 HE ARG 4 HE ARG 4 -11.925 6.168 -3.022
27 HH11 ARG 4 HH11 ARG 4 -14.920 4.284 -2.738
28 HH12 ARG 4 HH12 ARG 4 -15.828 5.482 -3.791
29 HH21 ARG 4 HH21 ARG 4 -13.079 7.505 -4.248
30 HH22 ARG 4 HH22 ARG 4 -14.852 7.182 -4.587
31 H TYR 5 H TYR 5 -9.485 0.448 -0.518
32 HA TYR 5 HA TYR 5 -7.551 1.619 1.585
33 HB2 TYR 5 HB3 TYR 5 -10.131 1.344 2.129
34 HB3 TYR 5 HB2 TYR 5 -9.829 -0.367 2.152
35 HD1 TYR 5 HD1 TYR 5 -8.709 2.896 3.708
36 HD2 TYR 5 HD2 TYR 5 -9.010 -1.366 4.221
37 HE1 TYR 5 HE1 TYR 5 -8.060 3.126 6.067
38 HE2 TYR 5 HE2 TYR 5 -8.359 -1.122 6.575
39 HH TYR 5 HH TYR 5 -7.658 2.079 7.984
40 H ASN 6 H ASN 6 -6.606 0.322 -0.615
41 HA ASN 6 HA ASN 6 -5.508 -2.302 0.508
42 HB2 ASN 6 HB2 ASN 6 -6.499 -2.085 -1.871
43 HB3 ASN 6 HB3 ASN 6 -5.091 -1.141 -2.307
44 HD21 ASN 6 HD21 ASN 6 -4.733 -5.233 -1.866
45 HD22 ASN 6 HD22 ASN 6 -6.223 -4.328 -1.296
46 H LYS 7 H LYS 7 -4.608 -0.398 2.113
47 HA LYS 7 HA LYS 7 -2.755 0.173 3.218
48 HB2 LYS 7 HB3 LYS 7 -1.015 -1.160 1.127
49 HB3 LYS 7 HB2 LYS 7 -0.484 -0.554 2.692
50 HG2 LYS 7 HG3 LYS 7 -2.509 -2.829 2.235
51 HG3 LYS 7 HG2 LYS 7 -0.817 -3.060 2.608
52 HD2 LYS 7 HD2 LYS 7 -2.904 -1.769 4.483
53 HD3 LYS 7 HD3 LYS 7 -2.378 -3.441 4.537
54 HE2 LYS 7 HE2 LYS 7 -0.015 -2.717 5.083
55 HE3 LYS 7 HE3 LYS 7 -0.520 -1.020 5.045
56 HZ1 LYS 7 HZ1 LYS 7 -2.089 -1.518 6.833
57 HZ2 LYS 7 HZ2 LYS 7 -1.622 -3.084 6.870
58 HZ3 LYS 7 HZ3 LYS 7 -0.519 -1.892 7.267
59 H ASP 8 H ASP 8 -3.399 2.114 3.045
60 HA ASP 8 HA ASP 8 -3.751 4.392 2.257
61 HB2 ASP 8 HB3 ASP 8 -1.942 4.380 3.711
62 HB3 ASP 8 HB2 ASP 8 -0.861 3.728 2.498
63 HD2 ASP 8 HD2 ASP 8 0.540 5.222 2.688
64 H PHE 9 H PHE 9 -4.638 2.882 0.155
65 HA PHE 9 HA PHE 9 -4.884 2.640 -2.128
66 HB2 PHE 9 HB3 PHE 9 -5.536 5.037 -1.539
67 HB3 PHE 9 HB2 PHE 9 -4.020 5.592 -2.211
68 HD1 PHE 9 HD1 PHE 9 -7.251 3.875 -3.012
69 HD2 PHE 9 HD2 PHE 9 -3.778 5.779 -4.683
70 HE1 PHE 9 HE1 PHE 9 -8.330 3.912 -5.226
71 HE2 PHE 9 HE2 PHE 9 -4.870 5.814 -6.888
72 HZ PHE 9 HZ PHE 9 -7.142 4.882 -7.166
73 H ILE 10 H ILE 10 -2.568 1.334 -1.386
74 HA ILE 10 HA ILE 10 -0.502 0.665 -1.927
75 HB ILE 10 HB ILE 10 -2.168 0.862 -4.278
76 HG12 ILE 10 HG12 ILE 10 -0.154 -1.294 -3.489
77 HG13 ILE 10 HG11 ILE 10 -1.765 -1.066 -2.780
78 HG21 ILE 10 HG21 ILE 10 -0.659 0.462 -6.156
79 HG22 ILE 10 HG22 ILE 10 -0.254 2.027 -5.439
80 HG23 ILE 10 HG23 ILE 10 0.778 0.607 -5.118
81 HD11 ILE 10 HD11 ILE 10 -2.851 -1.491 -5.016
82 HD12 ILE 10 HD12 ILE 10 -1.246 -1.771 -5.745
83 HD13 ILE 10 HD13 ILE 10 -1.847 -2.860 -4.480
84 H ASN 11 H ASN 11 -0.620 3.421 -1.189
85 HA ASN 11 HA ASN 11 1.944 4.474 -2.191
86 HB2 ASN 11 HB3 ASN 11 -0.114 5.927 -1.937
87 HB3 ASN 11 HB2 ASN 11 0.053 5.786 -0.198
88 HD21 ASN 11 HD21 ASN 11 2.654 8.280 -2.221
89 HD22 ASN 11 HD22 ASN 11 1.750 6.953 -3.108
90 H ASN 12 H ASN 12 0.769 3.711 1.154
91 HA ASN 12 HA ASN 12 3.278 4.171 2.393
92 HB2 ASN 12 HB2 ASN 12 1.066 3.801 3.596
93 HB3 ASN 12 HB3 ASN 12 1.258 2.076 3.382
94 HD21 ASN 12 HD21 ASN 12 3.412 4.041 6.312
95 HD22 ASN 12 HD22 ASN 12 2.523 4.942 4.981
96 H LYS 13 H LYS 13 2.327 0.825 1.444
97 HA LYS 13 HA LYS 13 4.825 -0.388 1.912
98 HB2 LYS 13 HB2 LYS 13 3.072 -1.212 -0.464
99 HB3 LYS 13 HB3 LYS 13 4.145 -2.224 0.481
100 HG2 LYS 13 HG2 LYS 13 1.443 -1.035 1.371
101 HG3 LYS 13 HG3 LYS 13 1.784 -2.685 0.918
102 HD2 LYS 13 HD2 LYS 13 1.669 -2.848 3.184
103 HD3 LYS 13 HD3 LYS 13 3.425 -2.792 2.925
104 HE2 LYS 13 HE3 LYS 13 3.451 -0.399 3.725
105 HE3 LYS 13 HE2 LYS 13 1.688 -0.408 3.863
106 HZ1 LYS 13 HZ1 LYS 13 3.549 -2.167 5.366
107 HZ2 LYS 13 HZ2 LYS 13 1.921 -2.182 5.515
108 HZ3 LYS 13 HZ3 LYS 13 2.768 -0.809 5.955
109 H LEU 14 H LEU 14 3.846 1.351 -0.963
110 HA LEU 14 HA LEU 14 6.289 0.779 -2.563
111 HB2 LEU 14 HB2 LEU 14 4.008 1.343 -3.504
112 HB3 LEU 14 HB3 LEU 14 4.147 2.994 -2.938
113 HG LEU 14 HG LEU 14 6.246 1.830 -4.863
114 HD11 LEU 14 HD11 LEU 14 4.037 1.285 -5.890
115 HD12 LEU 14 HD12 LEU 14 4.857 2.556 -6.815
116 HD13 LEU 14 HD13 LEU 14 3.511 2.979 -5.727
117 HD21 LEU 14 HD21 LEU 14 5.149 4.712 -4.529
118 HD22 LEU 14 HD22 LEU 14 6.386 4.206 -5.704
119 HD23 LEU 14 HD23 LEU 14 6.738 4.146 -3.975
120 H LEU 15 H LEU 15 5.540 3.482 -0.311
121 HA LEU 15 HA LEU 15 8.103 4.796 -1.006
122 HB2 LEU 15 HB2 LEU 15 6.063 5.461 1.154
123 HB3 LEU 15 HB3 LEU 15 7.485 6.418 0.824
124 HG LEU 15 HG LEU 15 5.217 5.998 -1.271
125 HD11 LEU 15 HD11 LEU 15 5.901 8.382 0.532
126 HD12 LEU 15 HD12 LEU 15 4.508 7.278 0.719
127 HD13 LEU 15 HD13 LEU 15 4.625 8.312 -0.727
128 HD21 LEU 15 HD21 LEU 15 7.373 6.392 -2.424
129 HD22 LEU 15 HD22 LEU 15 7.703 7.805 -1.388
130 HD23 LEU 15 HD23 LEU 15 6.334 7.821 -2.532
131 H ASN 16 H ASN 16 8.133 2.148 0.124
132 HA ASN 16 HA ASN 16 10.461 2.397 1.967
133 HB2 ASN 16 HB2 ASN 16 8.293 2.080 3.072
134 HB3 ASN 16 HB3 ASN 16 8.147 0.534 2.233
135 HD21 ASN 16 HD21 ASN 16 10.627 0.765 5.553
136 HD22 ASN 16 HD22 ASN 16 9.972 2.268 4.728
137 H GLU 17 H GLU 17 9.031 -0.317 0.720
138 HA GLU 17 HA GLU 17 11.029 -1.771 -0.322
139 HB2 GLU 17 HB3 GLU 17 8.517 -1.456 -1.888
140 HB3 GLU 17 HB2 GLU 17 9.630 -2.812 -2.105
141 HG2 GLU 17 HG3 GLU 17 9.203 -3.216 0.508
142 HG3 GLU 17 HG2 GLU 17 7.842 -2.155 0.331
143 HE2 GLU 17 HE2 GLU 17 6.257 -2.630 -1.038
144 H HIS 18 H HIS 18 9.849 0.696 -1.970
145 HA HIS 18 HA HIS 18 12.319 1.290 -3.612
146 HB2 HIS 18 HB2 HIS 18 9.411 1.471 -4.655
147 HB3 HIS 18 HB3 HIS 18 10.723 2.339 -5.424
148 HD2 HIS 18 HD2 HIS 18 9.401 0.751 -7.376
149 HE1 HIS 18 HE2 HIS 18 12.157 -2.341 -6.946
150 HE2 HIS 18 HE3 HIS 18 10.381 -1.426 -8.569
151 H ALA 19 H ALA 19 12.687 2.423 -1.574
152 HA ALA 19 HA ALA 19 10.890 4.211 -0.215
153 HB1 ALA 19 HB1 ALA 19 12.903 4.820 1.148
154 HB2 ALA 19 HB2 ALA 19 12.635 3.087 1.018
155 HB3 ALA 19 HB3 ALA 19 13.928 3.851 0.065
156 H HIS 20 H HIS 20 10.598 5.363 -2.405
157 HA HIS 20 HA HIS 20 12.305 7.450 -3.339
158 HB2 HIS 20 HB3 HIS 20 10.279 6.421 -4.527
159 HB3 HIS 20 HB2 HIS 20 9.253 7.510 -3.617
160 HD2 HIS 20 HD2 HIS 20 8.779 8.025 -6.348
161 HE1 HIS 20 HE2 HIS 20 11.967 10.673 -6.766
162 HE2 HIS 20 HE3 HIS 20 9.792 9.934 -7.928
163 HXT HIS 20 HXT HIS 20 11.956 10.195 -1.071
Start of MODEL 4
1 H1 SER 1 H SER 1 -12.462 -3.406 0.970
2 HA SER 1 HA SER 1 -9.793 -2.225 1.464
3 HB2 SER 1 HB3 SER 1 -9.597 -4.671 2.102
4 HB3 SER 1 HB2 SER 1 -10.208 -5.118 0.493
5 HG SER 1 HG SER 1 -7.931 -5.159 0.661
6 H ASP 2 H ASP 2 -12.062 -3.437 -0.956
7 HA ASP 2 HA ASP 2 -10.446 -2.132 -3.109
8 HB2 ASP 2 HB3 ASP 2 -11.535 -4.588 -3.412
9 HB3 ASP 2 HB2 ASP 2 -13.052 -3.730 -3.554
10 HD2 ASP 2 HD2 ASP 2 -10.192 -3.564 -6.446
11 H THR 3 H THR 3 -11.789 -0.610 -1.054
12 HA THR 3 HA THR 3 -13.162 1.414 -2.755
13 HB THR 3 HB THR 3 -14.470 1.920 -0.645
14 HG1 THR 3 HG1 THR 3 -13.477 -0.559 0.234
15 HG21 THR 3 HG21 THR 3 -15.008 -0.946 -1.616
16 HG22 THR 3 HG22 THR 3 -15.585 0.530 -2.432
17 HG23 THR 3 HG23 THR 3 -16.165 0.125 -0.792
18 H ARG 4 H ARG 4 -10.580 1.473 -2.651
19 HA ARG 4 HA ARG 4 -8.682 2.735 -2.223
20 HB2 ARG 4 HB3 ARG 4 -10.622 4.873 -1.076
21 HB3 ARG 4 HB2 ARG 4 -8.952 5.150 -1.348
22 HG2 ARG 4 HG3 ARG 4 -9.460 5.828 -3.562
23 HG3 ARG 4 HG2 ARG 4 -9.667 4.161 -3.946
24 HD2 ARG 4 HD3 ARG 4 -11.615 5.251 -4.730
25 HD3 ARG 4 HD2 ARG 4 -12.138 4.301 -3.338
26 HE ARG 4 HE ARG 4 -11.458 6.994 -2.480
27 HH11 ARG 4 HH11 ARG 4 -12.986 8.433 -2.015
28 HH12 ARG 4 HH12 ARG 4 -14.700 8.225 -2.637
29 HH21 ARG 4 HH21 ARG 4 -15.237 6.562 -3.831
30 HH22 ARG 4 HH22 ARG 4 -13.997 5.283 -4.274
31 H TYR 5 H TYR 5 -9.411 0.835 -0.266
32 HA TYR 5 HA TYR 5 -7.469 1.755 1.922
33 HB2 TYR 5 HB3 TYR 5 -10.122 1.631 2.399
34 HB3 TYR 5 HB2 TYR 5 -9.910 -0.086 2.368
35 HD1 TYR 5 HD1 TYR 5 -8.891 -1.206 4.373
36 HD2 TYR 5 HD2 TYR 5 -8.872 3.088 4.088
37 HE1 TYR 5 HE1 TYR 5 -8.232 -1.047 6.730
38 HE2 TYR 5 HE2 TYR 5 -8.210 3.233 6.449
39 HH TYR 5 HH TYR 5 -7.729 0.301 8.421
40 H ASN 6 H ASN 6 -6.602 0.543 -0.348
41 HA ASN 6 HA ASN 6 -5.724 -2.232 0.647
42 HB2 ASN 6 HB2 ASN 6 -6.837 -1.929 -1.661
43 HB3 ASN 6 HB3 ASN 6 -5.427 -1.027 -2.171
44 HD21 ASN 6 HD21 ASN 6 -5.183 -5.138 -1.857
45 HD22 ASN 6 HD22 ASN 6 -6.594 -4.201 -1.150
46 H LYS 7 H LYS 7 -4.639 -0.472 2.246
47 HA LYS 7 HA LYS 7 -2.718 0.094 3.229
48 HB2 LYS 7 HB2 LYS 7 -1.185 -1.297 1.007
49 HB3 LYS 7 HB3 LYS 7 -0.466 -0.642 2.468
50 HG2 LYS 7 HG2 LYS 7 -2.575 -2.885 2.366
51 HG3 LYS 7 HG3 LYS 7 -0.857 -3.140 2.550
52 HD2 LYS 7 HD3 LYS 7 -2.689 -1.702 4.576
53 HD3 LYS 7 HD2 LYS 7 -2.160 -3.369 4.674
54 HE2 LYS 7 HE2 LYS 7 0.268 -2.608 4.874
55 HE3 LYS 7 HE3 LYS 7 -0.263 -0.922 4.800
56 HZ1 LYS 7 HZ1 LYS 7 -1.590 -1.316 6.795
57 HZ2 LYS 7 HZ2 LYS 7 -1.100 -2.874 6.868
58 HZ3 LYS 7 HZ3 LYS 7 0.027 -1.654 7.050
59 H ASP 8 H ASP 8 -3.409 2.039 3.093
60 HA ASP 8 HA ASP 8 -3.794 4.307 2.311
61 HB2 ASP 8 HB3 ASP 8 -2.001 4.271 3.798
62 HB3 ASP 8 HB2 ASP 8 -0.895 3.664 2.583
63 HD2 ASP 8 HD2 ASP 8 -3.177 6.242 2.488
64 H PHE 9 H PHE 9 -4.637 2.843 0.177
65 HA PHE 9 HA PHE 9 -4.889 2.672 -2.108
66 HB2 PHE 9 HB2 PHE 9 -5.518 5.017 -1.546
67 HB3 PHE 9 HB3 PHE 9 -3.947 5.594 -2.065
68 HD1 PHE 9 HD1 PHE 9 -3.549 6.031 -4.438
69 HD2 PHE 9 HD2 PHE 9 -7.049 3.809 -3.282
70 HE1 PHE 9 HE1 PHE 9 -4.425 6.200 -6.729
71 HE2 PHE 9 HE2 PHE 9 -7.908 3.988 -5.584
72 HZ PHE 9 HZ PHE 9 -6.602 5.182 -7.308
73 H ILE 10 H ILE 10 -2.678 1.227 -1.372
74 HA ILE 10 HA ILE 10 -0.681 0.425 -1.896
75 HB ILE 10 HB ILE 10 -2.238 0.846 -4.288
76 HG12 ILE 10 HG11 ILE 10 -0.441 -1.504 -3.529
77 HG13 ILE 10 HG12 ILE 10 -2.043 -1.166 -2.848
78 HG21 ILE 10 HG21 ILE 10 -0.695 0.390 -6.127
79 HG22 ILE 10 HG22 ILE 10 0.708 0.373 -5.034
80 HG23 ILE 10 HG23 ILE 10 -0.188 1.887 -5.332
81 HD11 ILE 10 HD11 ILE 10 -2.246 -2.876 -4.615
82 HD12 ILE 10 HD12 ILE 10 -3.104 -1.403 -5.126
83 HD13 ILE 10 HD13 ILE 10 -1.510 -1.803 -5.824
84 H ASN 11 H ASN 11 -0.626 3.192 -1.122
85 HA ASN 11 HA ASN 11 2.088 4.019 -1.915
86 HB2 ASN 11 HB2 ASN 11 0.209 5.677 -1.697
87 HB3 ASN 11 HB3 ASN 11 0.195 5.395 0.029
88 HD21 ASN 11 HD21 ASN 11 3.264 7.690 -1.538
89 HD22 ASN 11 HD22 ASN 11 2.368 6.489 -2.597
90 H ASN 12 H ASN 12 0.642 3.207 1.307
91 HA ASN 12 HA ASN 12 3.054 3.222 2.767
92 HB2 ASN 12 HB3 ASN 12 0.779 2.960 3.789
93 HB3 ASN 12 HB2 ASN 12 0.698 1.298 3.248
94 HD21 ASN 12 HD21 ASN 12 2.866 2.232 6.635
95 HD22 ASN 12 HD22 ASN 12 2.303 3.521 5.453
96 H LYS 13 H LYS 13 1.932 0.220 1.166
97 HA LYS 13 HA LYS 13 4.275 -1.318 1.830
98 HB2 LYS 13 HB3 LYS 13 2.522 -1.712 -0.670
99 HB3 LYS 13 HB2 LYS 13 3.704 -2.859 -0.088
100 HG2 LYS 13 HG3 LYS 13 1.112 -2.044 1.300
101 HG3 LYS 13 HG2 LYS 13 1.445 -3.573 0.523
102 HD2 LYS 13 HD3 LYS 13 2.757 -2.528 3.113
103 HD3 LYS 13 HD2 LYS 13 1.456 -3.701 3.006
104 HE2 LYS 13 HE3 LYS 13 2.988 -5.317 1.763
105 HE3 LYS 13 HE2 LYS 13 4.314 -4.154 1.906
106 HZ1 LYS 13 HZ1 LYS 13 4.368 -5.818 3.638
107 HZ2 LYS 13 HZ2 LYS 13 2.872 -5.422 4.166
108 HZ3 LYS 13 HZ3 LYS 13 4.110 -4.307 4.305
109 H LEU 14 H LEU 14 3.719 0.759 -0.962
110 HA LEU 14 HA LEU 14 6.287 0.163 -2.307
111 HB2 LEU 14 HB3 LEU 14 4.202 1.087 -3.463
112 HB3 LEU 14 HB2 LEU 14 4.444 2.611 -2.628
113 HG LEU 14 HG LEU 14 6.648 2.912 -3.851
114 HD11 LEU 14 HD11 LEU 14 7.153 1.482 -5.866
115 HD12 LEU 14 HD12 LEU 14 7.259 0.543 -4.370
116 HD13 LEU 14 HD13 LEU 14 5.833 0.370 -5.422
117 HD21 LEU 14 HD21 LEU 14 4.190 2.500 -5.673
118 HD22 LEU 14 HD22 LEU 14 5.619 3.497 -6.045
119 HD23 LEU 14 HD23 LEU 14 4.547 3.953 -4.708
120 H LEU 15 H LEU 15 5.489 2.561 0.224
121 HA LEU 15 HA LEU 15 8.115 3.843 -0.015
122 HB2 LEU 15 HB3 LEU 15 5.907 4.148 2.068
123 HB3 LEU 15 HB2 LEU 15 7.379 5.080 2.110
124 HG LEU 15 HG LEU 15 5.377 5.235 -0.265
125 HD11 LEU 15 HD11 LEU 15 4.448 6.108 1.849
126 HD12 LEU 15 HD12 LEU 15 5.892 7.133 2.092
127 HD13 LEU 15 HD13 LEU 15 4.802 7.425 0.703
128 HD21 LEU 15 HD21 LEU 15 7.655 5.759 -1.058
129 HD22 LEU 15 HD22 LEU 15 6.690 7.237 -0.943
130 HD23 LEU 15 HD23 LEU 15 7.918 6.878 0.306
131 H ASN 16 H ASN 16 8.010 0.978 0.667
132 HA ASN 16 HA ASN 16 10.206 0.985 2.700
133 HB2 ASN 16 HB2 ASN 16 7.798 0.187 3.473
134 HB3 ASN 16 HB3 ASN 16 8.034 -1.193 2.443
135 HD21 ASN 16 HD21 ASN 16 10.100 -1.034 6.023
136 HD22 ASN 16 HD22 ASN 16 9.320 0.465 5.307
137 H GLU 17 H GLU 17 11.516 1.157 0.646
138 HA GLU 17 HA GLU 17 12.188 0.514 -1.587
139 HB2 GLU 17 HB2 GLU 17 13.131 -1.313 0.556
140 HB3 GLU 17 HB3 GLU 17 13.910 -1.257 -1.035
141 HG2 GLU 17 HG2 GLU 17 14.139 1.358 -0.516
142 HG3 GLU 17 HG3 GLU 17 13.761 0.937 1.137
143 HE2 GLU 17 HE2 GLU 17 16.770 -0.616 1.862
144 H HIS 18 H HIS 18 9.823 0.001 -2.174
145 HA HIS 18 HA HIS 18 8.201 -1.284 -3.173
146 HB2 HIS 18 HB2 HIS 18 10.219 -1.241 -4.751
147 HB3 HIS 18 HB3 HIS 18 10.486 -2.935 -4.355
148 HD2 HIS 18 HD2 HIS 18 10.029 -2.772 -7.147
149 HE1 HIS 18 HE2 HIS 18 5.882 -2.995 -6.809
150 HE2 HIS 18 HE3 HIS 18 7.783 -3.248 -8.528
151 H ALA 19 H ALA 19 8.490 -1.999 -0.480
152 HA ALA 19 HA ALA 19 7.465 -3.464 0.982
153 HB1 ALA 19 HB1 ALA 19 6.598 -5.283 -1.336
154 HB2 ALA 19 HB2 ALA 19 5.662 -3.937 -0.646
155 HB3 ALA 19 HB3 ALA 19 6.046 -5.354 0.352
156 H HIS 20 H HIS 20 9.459 -3.811 1.925
157 HA HIS 20 HA HIS 20 11.271 -5.936 1.098
158 HB2 HIS 20 HB2 HIS 20 11.895 -3.741 2.280
159 HB3 HIS 20 HB3 HIS 20 11.322 -4.454 3.777
160 HD2 HIS 20 HD2 HIS 20 14.031 -3.773 4.172
161 HE1 HIS 20 HE2 HIS 20 15.507 -7.333 2.591
162 HE2 HIS 20 HE3 HIS 20 16.210 -5.322 4.037
163 HXT HIS 20 HXT HIS 20 9.952 -8.719 2.936
Start of MODEL 5
1 H1 SER 1 H SER 1 -10.093 -4.934 4.245
2 HA SER 1 HA SER 1 -7.897 -3.001 3.996
3 HB2 SER 1 HB2 SER 1 -6.707 -5.257 4.137
4 HB3 SER 1 HB3 SER 1 -7.741 -5.847 2.818
5 HG SER 1 HG SER 1 -5.679 -5.129 2.135
6 H ASP 2 H ASP 2 -10.461 -4.845 2.451
7 HA ASP 2 HA ASP 2 -10.239 -3.218 -0.044
8 HB2 ASP 2 HB3 ASP 2 -10.647 -5.888 -0.100
9 HB3 ASP 2 HB2 ASP 2 -12.267 -5.497 0.429
10 HD2 ASP 2 HD2 ASP 2 -10.941 -4.618 -3.318
11 H THR 3 H THR 3 -10.953 -2.022 2.415
12 HA THR 3 HA THR 3 -13.392 -0.553 1.568
13 HB THR 3 HB THR 3 -14.402 -2.169 3.031
14 HG1 THR 3 HG1 THR 3 -14.194 0.385 4.224
15 HG21 THR 3 HG21 THR 3 -12.534 -2.756 4.597
16 HG22 THR 3 HG22 THR 3 -14.016 -2.280 5.464
17 HG23 THR 3 HG23 THR 3 -12.647 -1.144 5.349
18 H ARG 4 H ARG 4 -11.274 0.399 0.931
19 HA ARG 4 HA ARG 4 -9.795 2.166 0.913
20 HB2 ARG 4 HB3 ARG 4 -11.658 3.455 3.048
21 HB3 ARG 4 HB2 ARG 4 -10.407 4.295 2.232
22 HG2 ARG 4 HG3 ARG 4 -12.021 4.900 0.612
23 HG3 ARG 4 HG2 ARG 4 -11.757 3.333 -0.081
24 HD2 ARG 4 HD2 ARG 4 -13.650 2.373 1.329
25 HD3 ARG 4 HD3 ARG 4 -13.906 3.967 2.055
26 HE ARG 4 HE ARG 4 -13.995 4.304 -0.789
27 HH11 ARG 4 HH11 ARG 4 -17.450 2.872 0.731
28 HH12 ARG 4 HH12 ARG 4 -15.917 2.698 1.725
29 HH21 ARG 4 HH21 ARG 4 -17.410 3.801 -1.169
30 HH22 ARG 4 HH22 ARG 4 -15.847 4.457 -1.874
31 H TYR 5 H TYR 5 -9.053 0.040 2.620
32 HA TYR 5 HA TYR 5 -6.722 1.503 3.923
33 HB2 TYR 5 HB3 TYR 5 -8.775 0.611 5.441
34 HB3 TYR 5 HB2 TYR 5 -8.128 -0.961 5.135
35 HD1 TYR 5 HD1 TYR 5 -7.529 2.348 6.743
36 HD2 TYR 5 HD2 TYR 5 -5.884 -1.599 6.239
37 HE1 TYR 5 HE1 TYR 5 -5.947 2.760 8.576
38 HE2 TYR 5 HE2 TYR 5 -4.312 -1.172 8.065
39 HH TYR 5 HH TYR 5 -3.596 0.278 9.589
40 H ASN 6 H ASN 6 -6.585 0.605 1.382
41 HA ASN 6 HA ASN 6 -4.996 -1.992 1.481
42 HB2 ASN 6 HB3 ASN 6 -6.791 -1.435 -0.287
43 HB3 ASN 6 HB2 ASN 6 -5.684 -0.259 -0.960
44 HD21 ASN 6 HD21 ASN 6 -5.000 -4.293 -1.596
45 HD22 ASN 6 HD22 ASN 6 -6.146 -3.717 -0.283
46 H LYS 7 H LYS 7 -3.684 -0.133 3.052
47 HA LYS 7 HA LYS 7 -1.723 0.711 3.515
48 HB2 LYS 7 HB3 LYS 7 -0.675 -1.073 1.294
49 HB3 LYS 7 HB2 LYS 7 0.354 -0.047 2.281
50 HG2 LYS 7 HG2 LYS 7 0.388 -2.130 3.364
51 HG3 LYS 7 HG3 LYS 7 -0.540 -1.058 4.396
52 HD2 LYS 7 HD3 LYS 7 -2.241 -2.676 2.517
53 HD3 LYS 7 HD2 LYS 7 -1.207 -3.666 3.534
54 HE2 LYS 7 HE2 LYS 7 -2.127 -2.592 5.617
55 HE3 LYS 7 HE3 LYS 7 -3.156 -1.537 4.645
56 HZ1 LYS 7 HZ1 LYS 7 -4.328 -3.475 5.444
57 HZ2 LYS 7 HZ2 LYS 7 -3.284 -4.499 4.716
58 HZ3 LYS 7 HZ3 LYS 7 -4.248 -3.511 3.775
59 H ASP 8 H ASP 8 -2.602 2.601 3.261
60 HA ASP 8 HA ASP 8 -3.166 4.790 2.323
61 HB2 ASP 8 HB2 ASP 8 -1.203 4.993 3.541
62 HB3 ASP 8 HB3 ASP 8 -0.240 4.255 2.277
63 HD2 ASP 8 HD2 ASP 8 -1.558 8.110 1.751
64 H PHE 9 H PHE 9 -4.193 3.013 0.510
65 HA PHE 9 HA PHE 9 -4.716 2.542 -1.693
66 HB2 PHE 9 HB2 PHE 9 -5.505 4.895 -1.254
67 HB3 PHE 9 HB3 PHE 9 -4.105 5.527 -2.095
68 HD1 PHE 9 HD1 PHE 9 -4.157 5.694 -4.539
69 HD2 PHE 9 HD2 PHE 9 -7.167 3.353 -2.543
70 HE1 PHE 9 HE1 PHE 9 -5.418 5.503 -6.642
71 HE2 PHE 9 HE2 PHE 9 -8.414 3.174 -4.657
72 HZ PHE 9 HZ PHE 9 -7.545 4.245 -6.708
73 H ILE 10 H ILE 10 -2.235 1.477 -1.134
74 HA ILE 10 HA ILE 10 -0.211 0.871 -1.878
75 HB ILE 10 HB ILE 10 -2.176 0.687 -3.991
76 HG12 ILE 10 HG11 ILE 10 0.037 -1.258 -3.178
77 HG13 ILE 10 HG12 ILE 10 -1.504 -1.021 -2.332
78 HG21 ILE 10 HG21 ILE 10 0.661 0.447 -5.151
79 HG22 ILE 10 HG22 ILE 10 -0.874 0.099 -5.977
80 HG23 ILE 10 HG23 ILE 10 -0.486 1.764 -5.523
81 HD11 ILE 10 HD11 ILE 10 -1.207 -2.113 -5.206
82 HD12 ILE 10 HD12 ILE 10 -2.767 -1.762 -4.414
83 HD13 ILE 10 HD13 ILE 10 -1.689 -3.013 -3.750
84 H ASN 11 H ASN 11 -0.454 3.690 -1.473
85 HA ASN 11 HA ASN 11 1.879 4.760 -2.922
86 HB2 ASN 11 HB3 ASN 11 -0.226 6.111 -2.585
87 HB3 ASN 11 HB2 ASN 11 0.138 6.194 -0.875
88 HD21 ASN 11 HD21 ASN 11 2.320 8.572 -3.457
89 HD22 ASN 11 HD22 ASN 11 1.431 7.091 -4.076
90 H ASN 12 H ASN 12 1.192 4.346 0.618
91 HA ASN 12 HA ASN 12 3.807 5.033 1.466
92 HB2 ASN 12 HB2 ASN 12 1.817 4.681 2.987
93 HB3 ASN 12 HB3 ASN 12 2.043 2.948 2.878
94 HD21 ASN 12 HD21 ASN 12 4.487 5.187 5.342
95 HD22 ASN 12 HD22 ASN 12 3.401 5.962 4.080
96 H LYS 13 H LYS 13 2.936 1.594 0.826
97 HA LYS 13 HA LYS 13 5.519 0.510 1.128
98 HB2 LYS 13 HB2 LYS 13 3.614 -0.530 -1.036
99 HB3 LYS 13 HB3 LYS 13 4.813 -1.429 -0.134
100 HG2 LYS 13 HG2 LYS 13 2.121 -0.345 0.893
101 HG3 LYS 13 HG3 LYS 13 2.546 -1.996 0.533
102 HD2 LYS 13 HD3 LYS 13 2.646 -2.047 2.791
103 HD3 LYS 13 HD2 LYS 13 4.360 -1.800 2.417
104 HE2 LYS 13 HE2 LYS 13 4.194 0.592 3.101
105 HE3 LYS 13 HE3 LYS 13 2.438 0.471 3.266
106 HZ1 LYS 13 HZ1 LYS 13 3.585 0.306 5.368
107 HZ2 LYS 13 HZ2 LYS 13 4.451 -0.990 4.878
108 HZ3 LYS 13 HZ3 LYS 13 2.792 -1.128 5.040
109 H LEU 14 H LEU 14 4.164 1.966 -1.762
110 HA LEU 14 HA LEU 14 6.499 1.441 -3.531
111 HB2 LEU 14 HB2 LEU 14 4.113 1.763 -4.306
112 HB3 LEU 14 HB3 LEU 14 4.163 3.460 -3.877
113 HG LEU 14 HG LEU 14 6.204 2.320 -5.878
114 HD11 LEU 14 HD11 LEU 14 4.617 2.745 -7.763
115 HD12 LEU 14 HD12 LEU 14 3.991 1.490 -6.680
116 HD13 LEU 14 HD13 LEU 14 3.316 3.135 -6.611
117 HD21 LEU 14 HD21 LEU 14 4.857 5.108 -5.688
118 HD22 LEU 14 HD22 LEU 14 6.527 4.739 -5.212
119 HD23 LEU 14 HD23 LEU 14 6.056 4.617 -6.908
120 H LEU 15 H LEU 15 5.753 4.256 -1.429
121 HA LEU 15 HA LEU 15 8.134 5.684 -2.464
122 HB2 LEU 15 HB3 LEU 15 6.252 6.394 -0.181
123 HB3 LEU 15 HB2 LEU 15 7.557 7.415 -0.729
124 HG LEU 15 HG LEU 15 5.141 6.648 -2.541
125 HD11 LEU 15 HD11 LEU 15 5.802 9.229 -1.027
126 HD12 LEU 15 HD12 LEU 15 4.422 8.952 -2.136
127 HD13 LEU 15 HD13 LEU 15 4.527 8.049 -0.605
128 HD21 LEU 15 HD21 LEU 15 5.982 8.418 -4.061
129 HD22 LEU 15 HD22 LEU 15 7.449 8.612 -3.065
130 HD23 LEU 15 HD23 LEU 15 7.142 7.088 -3.937
131 H ASN 16 H ASN 16 8.443 3.152 -1.123
132 HA ASN 16 HA ASN 16 10.901 3.704 0.470
133 HB2 ASN 16 HB2 ASN 16 8.867 3.336 1.793
134 HB3 ASN 16 HB3 ASN 16 8.764 1.719 1.093
135 HD21 ASN 16 HD21 ASN 16 11.501 2.391 4.137
136 HD22 ASN 16 HD22 ASN 16 10.665 3.773 3.265
137 H GLU 17 H GLU 17 9.571 0.808 -0.445
138 HA GLU 17 HA GLU 17 11.577 -0.580 -1.556
139 HB2 GLU 17 HB3 GLU 17 8.925 -0.560 -2.910
140 HB3 GLU 17 HB2 GLU 17 10.117 -1.846 -3.135
141 HG2 GLU 17 HG2 GLU 17 9.944 -2.081 -0.469
142 HG3 GLU 17 HG3 GLU 17 8.494 -1.139 -0.600
143 HE2 GLU 17 HE2 GLU 17 6.843 -1.833 -1.787
144 H HIS 18 H HIS 18 10.092 1.680 -3.249
145 HA HIS 18 HA HIS 18 12.359 2.309 -5.150
146 HB2 HIS 18 HB2 HIS 18 9.362 2.255 -5.919
147 HB3 HIS 18 HB3 HIS 18 10.542 3.143 -6.859
148 HD2 HIS 18 HD2 HIS 18 9.151 1.360 -8.580
149 HE1 HIS 18 HE2 HIS 18 12.115 -1.541 -8.224
150 HE2 HIS 18 HE3 HIS 18 10.149 -0.835 -9.725
151 H ALA 19 H ALA 19 12.851 3.605 -3.241
152 HA ALA 19 HA ALA 19 11.063 5.361 -1.820
153 HB1 ALA 19 HB1 ALA 19 14.130 5.198 -1.801
154 HB2 ALA 19 HB2 ALA 19 13.146 6.179 -0.690
155 HB3 ALA 19 HB3 ALA 19 12.980 4.428 -0.686
156 H HIS 20 H HIS 20 10.497 6.352 -4.029
157 HA HIS 20 HA HIS 20 11.974 8.444 -5.268
158 HB2 HIS 20 HB3 HIS 20 9.912 7.260 -6.180
159 HB3 HIS 20 HB2 HIS 20 8.917 8.341 -5.229
160 HD2 HIS 20 HD2 HIS 20 8.145 8.664 -7.923
161 HE1 HIS 20 HE2 HIS 20 11.085 11.486 -8.785
162 HE2 HIS 20 HE3 HIS 20 8.865 10.545 -9.686
163 HXT HIS 20 HXT HIS 20 9.967 10.822 -2.577
Start of MODEL 6
1 H1 SER 1 H SER 1 -10.121 -4.889 4.330
2 HA SER 1 HA SER 1 -7.882 -3.040 3.829
3 HB2 SER 1 HB3 SER 1 -6.767 -5.270 4.265
4 HB3 SER 1 HB2 SER 1 -7.801 -6.007 3.019
5 HG SER 1 HG SER 1 -5.717 -5.423 2.272
6 H ASP 2 H ASP 2 -10.441 -5.025 2.449
7 HA ASP 2 HA ASP 2 -10.205 -3.599 -0.168
8 HB2 ASP 2 HB2 ASP 2 -10.575 -6.266 -0.016
9 HB3 ASP 2 HB3 ASP 2 -12.210 -5.864 0.462
10 HD2 ASP 2 HD2 ASP 2 -13.264 -5.408 -2.753
11 H THR 3 H THR 3 -10.966 -2.223 2.182
12 HA THR 3 HA THR 3 -13.372 -0.819 1.174
13 HB THR 3 HB THR 3 -14.446 -2.372 2.663
14 HG1 THR 3 HG1 THR 3 -15.169 -0.247 2.488
15 HG21 THR 3 HG21 THR 3 -12.812 -1.233 5.014
16 HG22 THR 3 HG22 THR 3 -14.178 -2.372 5.112
17 HG23 THR 3 HG23 THR 3 -12.654 -2.877 4.339
18 H ARG 4 H ARG 4 -11.222 0.121 0.596
19 HA ARG 4 HA ARG 4 -9.755 1.902 0.591
20 HB2 ARG 4 HB2 ARG 4 -11.714 3.244 2.600
21 HB3 ARG 4 HB3 ARG 4 -10.429 4.068 1.824
22 HG2 ARG 4 HG3 ARG 4 -11.904 4.610 0.057
23 HG3 ARG 4 HG2 ARG 4 -11.707 2.994 -0.504
24 HD2 ARG 4 HD3 ARG 4 -14.061 3.364 -0.401
25 HD3 ARG 4 HD2 ARG 4 -13.706 2.248 0.897
26 HE ARG 4 HE ARG 4 -14.259 3.862 2.526
27 HH11 ARG 4 HH11 ARG 4 -15.185 6.878 0.011
28 HH12 ARG 4 HH12 ARG 4 -14.311 5.413 -0.667
29 HH21 ARG 4 HH21 ARG 4 -15.282 5.618 3.213
30 HH22 ARG 4 HH22 ARG 4 -15.697 6.983 2.060
31 H TYR 5 H TYR 5 -9.083 -0.169 2.395
32 HA TYR 5 HA TYR 5 -6.860 1.362 3.816
33 HB2 TYR 5 HB2 TYR 5 -8.973 0.455 5.216
34 HB3 TYR 5 HB3 TYR 5 -8.297 -1.115 4.965
35 HD1 TYR 5 HD1 TYR 5 -6.201 -1.772 6.261
36 HD2 TYR 5 HD2 TYR 5 -7.751 2.237 6.525
37 HE1 TYR 5 HE1 TYR 5 -4.753 -1.332 8.186
38 HE2 TYR 5 HE2 TYR 5 -6.294 2.661 8.456
39 HH TYR 5 HH TYR 5 -4.756 1.834 9.827
40 H ASN 6 H ASN 6 -6.567 0.400 1.276
41 HA ASN 6 HA ASN 6 -4.852 -2.110 1.567
42 HB2 ASN 6 HB3 ASN 6 -6.627 -1.777 -0.280
43 HB3 ASN 6 HB2 ASN 6 -5.572 -0.576 -0.994
44 HD21 ASN 6 HD21 ASN 6 -4.625 -4.593 -1.353
45 HD22 ASN 6 HD22 ASN 6 -5.845 -4.009 -0.111
46 H LYS 7 H LYS 7 -3.709 -0.115 3.062
47 HA LYS 7 HA LYS 7 -1.808 0.818 3.552
48 HB2 LYS 7 HB2 LYS 7 -0.580 -0.901 1.375
49 HB3 LYS 7 HB3 LYS 7 0.351 0.185 2.395
50 HG2 LYS 7 HG2 LYS 7 0.476 -1.875 3.507
51 HG3 LYS 7 HG3 LYS 7 -0.593 -0.885 4.480
52 HD2 LYS 7 HD3 LYS 7 -2.073 -2.591 2.509
53 HD3 LYS 7 HD2 LYS 7 -1.006 -3.533 3.537
54 HE2 LYS 7 HE3 LYS 7 -2.088 -2.613 5.609
55 HE3 LYS 7 HE2 LYS 7 -3.137 -1.577 4.635
56 HZ1 LYS 7 HZ1 LYS 7 -4.266 -3.571 5.265
57 HZ2 LYS 7 HZ2 LYS 7 -4.102 -3.545 3.638
58 HZ3 LYS 7 HZ3 LYS 7 -3.103 -4.531 4.545
59 H ASP 8 H ASP 8 -2.748 2.663 3.276
60 HA ASP 8 HA ASP 8 -3.407 4.809 2.316
61 HB2 ASP 8 HB3 ASP 8 -1.461 5.091 3.565
62 HB3 ASP 8 HB2 ASP 8 -0.452 4.412 2.304
63 HD2 ASP 8 HD2 ASP 8 0.829 6.017 2.325
64 H PHE 9 H PHE 9 -4.320 3.004 0.477
65 HA PHE 9 HA PHE 9 -4.792 2.522 -1.733
66 HB2 PHE 9 HB2 PHE 9 -5.621 4.858 -1.344
67 HB3 PHE 9 HB3 PHE 9 -4.209 5.509 -2.151
68 HD1 PHE 9 HD1 PHE 9 -4.169 5.620 -4.604
69 HD2 PHE 9 HD2 PHE 9 -7.235 3.305 -2.661
70 HE1 PHE 9 HE1 PHE 9 -5.360 5.383 -6.741
71 HE2 PHE 9 HE2 PHE 9 -8.413 3.082 -4.811
72 HZ PHE 9 HZ PHE 9 -7.480 4.116 -6.852
73 H ILE 10 H ILE 10 -2.347 1.441 -1.119
74 HA ILE 10 HA ILE 10 -0.335 0.813 -1.786
75 HB ILE 10 HB ILE 10 -2.179 0.732 -4.000
76 HG12 ILE 10 HG11 ILE 10 -0.007 -1.255 -3.184
77 HG13 ILE 10 HG12 ILE 10 -1.572 -1.035 -2.380
78 HG21 ILE 10 HG21 ILE 10 -0.414 1.873 -5.401
79 HG22 ILE 10 HG22 ILE 10 -0.799 0.237 -5.954
80 HG23 ILE 10 HG23 ILE 10 0.705 0.528 -5.050
81 HD11 ILE 10 HD11 ILE 10 -2.779 -1.694 -4.514
82 HD12 ILE 10 HD12 ILE 10 -1.203 -2.003 -5.293
83 HD13 ILE 10 HD13 ILE 10 -1.710 -2.974 -3.893
84 H ASN 11 H ASN 11 -0.541 3.640 -1.330
85 HA ASN 11 HA ASN 11 1.924 4.681 -2.559
86 HB2 ASN 11 HB3 ASN 11 -0.116 6.122 -2.243
87 HB3 ASN 11 HB2 ASN 11 0.125 6.039 -0.512
88 HD21 ASN 11 HD21 ASN 11 2.632 8.488 -2.713
89 HD22 ASN 11 HD22 ASN 11 1.766 7.083 -3.516
90 H ASN 12 H ASN 12 0.996 4.108 0.894
91 HA ASN 12 HA ASN 12 3.558 4.553 1.995
92 HB2 ASN 12 HB3 ASN 12 1.465 4.207 3.338
93 HB3 ASN 12 HB2 ASN 12 1.526 2.484 3.028
94 HD21 ASN 12 HD21 ASN 12 3.962 4.123 5.932
95 HD22 ASN 12 HD22 ASN 12 3.090 5.161 4.691
96 H LYS 13 H LYS 13 2.581 1.293 0.879
97 HA LYS 13 HA LYS 13 5.122 0.053 1.425
98 HB2 LYS 13 HB3 LYS 13 3.182 -0.818 -0.787
99 HB3 LYS 13 HB2 LYS 13 4.543 -1.755 -0.212
100 HG2 LYS 13 HG2 LYS 13 2.004 -1.056 1.330
101 HG3 LYS 13 HG3 LYS 13 2.485 -2.629 0.743
102 HD2 LYS 13 HD2 LYS 13 3.802 -1.051 3.041
103 HD3 LYS 13 HD3 LYS 13 2.719 -2.423 3.196
104 HE2 LYS 13 HE2 LYS 13 4.436 -3.912 2.013
105 HE3 LYS 13 HE3 LYS 13 5.539 -2.528 1.934
106 HZ1 LYS 13 HZ1 LYS 13 5.467 -2.408 4.357
107 HZ2 LYS 13 HZ2 LYS 13 4.449 -3.685 4.437
108 HZ3 LYS 13 HZ3 LYS 13 5.991 -3.904 3.829
109 H LEU 14 H LEU 14 4.060 1.739 -1.484
110 HA LEU 14 HA LEU 14 6.507 1.220 -3.054
111 HB2 LEU 14 HB2 LEU 14 4.261 1.746 -4.087
112 HB3 LEU 14 HB3 LEU 14 4.331 3.369 -3.422
113 HG LEU 14 HG LEU 14 6.310 3.900 -4.873
114 HD11 LEU 14 HD11 LEU 14 5.900 1.096 -6.118
115 HD12 LEU 14 HD12 LEU 14 7.328 1.637 -5.200
116 HD13 LEU 14 HD13 LEU 14 6.959 2.375 -6.765
117 HD21 LEU 14 HD21 LEU 14 3.865 2.842 -6.429
118 HD22 LEU 14 HD22 LEU 14 5.049 4.036 -7.016
119 HD23 LEU 14 HD23 LEU 14 3.999 4.435 -5.645
120 H LEU 15 H LEU 15 5.745 3.847 -0.752
121 HA LEU 15 HA LEU 15 8.202 5.325 -1.485
122 HB2 LEU 15 HB3 LEU 15 6.185 5.763 0.765
123 HB3 LEU 15 HB2 LEU 15 7.524 6.832 0.447
124 HG LEU 15 HG LEU 15 5.229 6.376 -1.604
125 HD11 LEU 15 HD11 LEU 15 5.803 8.676 0.344
126 HD12 LEU 15 HD12 LEU 15 4.480 7.480 0.474
127 HD13 LEU 15 HD13 LEU 15 4.512 8.620 -0.897
128 HD21 LEU 15 HD21 LEU 15 7.565 8.380 -1.645
129 HD22 LEU 15 HD22 LEU 15 6.183 8.332 -2.778
130 HD23 LEU 15 HD23 LEU 15 7.341 6.993 -2.740
131 H ASN 16 H ASN 16 8.386 2.596 -0.383
132 HA ASN 16 HA ASN 16 10.697 3.003 1.458
133 HB2 ASN 16 HB2 ASN 16 8.475 2.822 2.590
134 HB3 ASN 16 HB3 ASN 16 8.358 1.198 1.952
135 HD21 ASN 16 HD21 ASN 16 10.811 1.875 5.236
136 HD22 ASN 16 HD22 ASN 16 10.176 3.253 4.204
137 H GLU 17 H GLU 17 9.187 0.202 0.737
138 HA GLU 17 HA GLU 17 11.156 -1.600 0.069
139 HB2 GLU 17 HB3 GLU 17 8.607 -1.578 -1.456
140 HB3 GLU 17 HB2 GLU 17 9.671 -2.979 -1.312
141 HG2 GLU 17 HG3 GLU 17 9.237 -2.623 1.332
142 HG3 GLU 17 HG2 GLU 17 7.883 -1.653 0.820
143 HE2 GLU 17 HE2 GLU 17 7.629 -5.614 0.768
144 H HIS 18 H HIS 18 9.767 0.149 -2.224
145 HA HIS 18 HA HIS 18 12.201 0.386 -4.014
146 HB2 HIS 18 HB3 HIS 18 9.327 -0.132 -5.005
147 HB3 HIS 18 HB2 HIS 18 10.576 0.485 -6.067
148 HD2 HIS 18 HD2 HIS 18 9.444 -1.858 -7.219
149 HE1 HIS 18 HE2 HIS 18 12.501 -4.238 -5.695
150 HE2 HIS 18 HE3 HIS 18 10.667 -4.211 -7.501
151 H ALA 19 H ALA 19 11.779 2.049 -2.032
152 HA ALA 19 HA ALA 19 10.431 4.171 -1.654
153 HB1 ALA 19 HB1 ALA 19 12.471 5.441 -0.940
154 HB2 ALA 19 HB2 ALA 19 13.504 4.275 -1.799
155 HB3 ALA 19 HB3 ALA 19 12.482 3.749 -0.440
156 H HIS 20 H HIS 20 9.537 4.633 -3.648
157 HA HIS 20 HA HIS 20 10.572 6.118 -5.845
158 HB2 HIS 20 HB3 HIS 20 8.317 4.965 -5.710
159 HB3 HIS 20 HB2 HIS 20 7.678 6.364 -4.878
160 HD2 HIS 20 HD2 HIS 20 6.090 5.989 -7.174
161 HE1 HIS 20 HE2 HIS 20 8.647 8.041 -9.741
162 HE2 HIS 20 HE3 HIS 20 6.238 7.150 -9.579
163 HXT HIS 20 HXT HIS 20 11.099 9.495 -4.836
Start of MODEL 7
1 H1 SER 1 H SER 1 -12.476 -3.517 0.827
2 HA SER 1 HA SER 1 -9.823 -2.314 1.350
3 HB2 SER 1 HB3 SER 1 -9.600 -4.766 1.953
4 HB3 SER 1 HB2 SER 1 -10.201 -5.198 0.336
5 HG SER 1 HG SER 1 -7.924 -5.215 0.511
6 H ASP 2 H ASP 2 -12.070 -3.517 -1.096
7 HA ASP 2 HA ASP 2 -10.460 -2.163 -3.225
8 HB2 ASP 2 HB2 ASP 2 -11.513 -4.629 -3.565
9 HB3 ASP 2 HB3 ASP 2 -13.042 -3.788 -3.703
10 HD2 ASP 2 HD2 ASP 2 -10.180 -3.540 -6.585
11 H THR 3 H THR 3 -11.826 -0.686 -1.154
12 HA THR 3 HA THR 3 -13.224 1.343 -2.826
13 HB THR 3 HB THR 3 -14.549 1.794 -0.713
14 HG1 THR 3 HG1 THR 3 -14.661 0.186 0.842
15 HG21 THR 3 HG21 THR 3 -15.636 0.415 -2.527
16 HG22 THR 3 HG22 THR 3 -16.218 -0.023 -0.895
17 HG23 THR 3 HG23 THR 3 -15.041 -1.064 -1.730
18 H ARG 4 H ARG 4 -10.656 1.448 -2.726
19 HA ARG 4 HA ARG 4 -8.760 2.697 -2.247
20 HB2 ARG 4 HB2 ARG 4 -10.747 4.811 -1.131
21 HB3 ARG 4 HB3 ARG 4 -9.071 5.103 -1.352
22 HG2 ARG 4 HG2 ARG 4 -9.578 5.828 -3.543
23 HG3 ARG 4 HG3 ARG 4 -9.639 4.150 -3.981
24 HD2 ARG 4 HD2 ARG 4 -12.128 4.085 -3.506
25 HD3 ARG 4 HD3 ARG 4 -12.079 5.790 -3.026
26 HE ARG 4 HE ARG 4 -10.902 5.575 -5.640
27 HH11 ARG 4 HH11 ARG 4 -14.937 5.675 -5.706
28 HH12 ARG 4 HH12 ARG 4 -14.098 5.219 -4.138
29 HH21 ARG 4 HH21 ARG 4 -13.818 6.137 -7.440
30 HH22 ARG 4 HH22 ARG 4 -11.983 6.095 -7.426
31 H TYR 5 H TYR 5 -9.482 0.771 -0.318
32 HA TYR 5 HA TYR 5 -7.574 1.695 1.898
33 HB2 TYR 5 HB2 TYR 5 -10.231 1.528 2.347
34 HB3 TYR 5 HB3 TYR 5 -9.989 -0.188 2.301
35 HD1 TYR 5 HD1 TYR 5 -9.020 2.987 4.063
36 HD2 TYR 5 HD2 TYR 5 -8.970 -1.310 4.305
37 HE1 TYR 5 HE1 TYR 5 -8.380 3.119 6.430
38 HE2 TYR 5 HE2 TYR 5 -8.333 -1.163 6.669
39 HH TYR 5 HH TYR 5 -7.885 1.988 8.277
40 H ASN 6 H ASN 6 -6.668 0.519 -0.374
41 HA ASN 6 HA ASN 6 -5.755 -2.250 0.600
42 HB2 ASN 6 HB3 ASN 6 -6.856 -1.947 -1.710
43 HB3 ASN 6 HB2 ASN 6 -5.466 -1.006 -2.202
44 HD21 ASN 6 HD21 ASN 6 -5.127 -5.115 -1.941
45 HD22 ASN 6 HD22 ASN 6 -6.562 -4.220 -1.224
46 H LYS 7 H LYS 7 -4.709 -0.483 2.223
47 HA LYS 7 HA LYS 7 -2.803 0.109 3.223
48 HB2 LYS 7 HB2 LYS 7 -1.237 -1.253 1.006
49 HB3 LYS 7 HB3 LYS 7 -0.536 -0.594 2.473
50 HG2 LYS 7 HG2 LYS 7 -2.616 -2.864 2.352
51 HG3 LYS 7 HG3 LYS 7 -0.895 -3.100 2.540
52 HD2 LYS 7 HD2 LYS 7 -2.750 -1.688 4.565
53 HD3 LYS 7 HD3 LYS 7 -2.208 -3.353 4.657
54 HE2 LYS 7 HE2 LYS 7 0.213 -2.576 4.872
55 HE3 LYS 7 HE3 LYS 7 -0.329 -0.892 4.802
56 HZ1 LYS 7 HZ1 LYS 7 -1.098 -2.871 6.870
57 HZ2 LYS 7 HZ2 LYS 7 -0.018 -1.657 7.056
58 HZ3 LYS 7 HZ3 LYS 7 -1.627 -1.288 6.795
59 H ASP 8 H ASP 8 -3.531 2.048 3.078
60 HA ASP 8 HA ASP 8 -3.943 4.311 2.290
61 HB2 ASP 8 HB2 ASP 8 -2.151 4.292 3.791
62 HB3 ASP 8 HB3 ASP 8 -1.034 3.707 2.571
63 HD2 ASP 8 HD2 ASP 8 0.307 5.217 2.990
64 H PHE 9 H PHE 9 -4.737 2.819 0.147
65 HA PHE 9 HA PHE 9 -4.946 2.628 -2.146
66 HB2 PHE 9 HB2 PHE 9 -5.650 4.958 -1.597
67 HB3 PHE 9 HB3 PHE 9 -4.088 5.576 -2.092
68 HD1 PHE 9 HD1 PHE 9 -7.118 3.701 -3.357
69 HD2 PHE 9 HD2 PHE 9 -3.668 6.027 -4.458
70 HE1 PHE 9 HE1 PHE 9 -7.948 3.858 -5.670
71 HE2 PHE 9 HE2 PHE 9 -4.515 6.173 -6.761
72 HZ PHE 9 HZ PHE 9 -6.651 5.092 -7.372
73 H ILE 10 H ILE 10 -2.705 1.252 -1.373
74 HA ILE 10 HA ILE 10 -0.677 0.503 -1.864
75 HB ILE 10 HB ILE 10 -2.202 0.885 -4.284
76 HG12 ILE 10 HG12 ILE 10 -0.364 -1.421 -3.488
77 HG13 ILE 10 HG11 ILE 10 -1.986 -1.122 -2.835
78 HG21 ILE 10 HG21 ILE 10 -0.609 0.460 -6.091
79 HG22 ILE 10 HG22 ILE 10 0.769 0.483 -4.968
80 HG23 ILE 10 HG23 ILE 10 -0.157 1.972 -5.291
81 HD11 ILE 10 HD11 ILE 10 -1.384 -1.748 -5.800
82 HD12 ILE 10 HD12 ILE 10 -2.999 -1.383 -5.133
83 HD13 ILE 10 HD13 ILE 10 -2.118 -2.836 -4.604
84 H ASN 11 H ASN 11 -0.714 3.263 -1.076
85 HA ASN 11 HA ASN 11 1.981 4.186 -1.823
86 HB2 ASN 11 HB2 ASN 11 0.031 5.769 -1.588
87 HB3 ASN 11 HB3 ASN 11 0.035 5.470 0.136
88 HD21 ASN 11 HD21 ASN 11 3.010 7.889 -1.420
89 HD22 ASN 11 HD22 ASN 11 2.161 6.662 -2.487
90 H ASN 12 H ASN 12 0.523 3.292 1.369
91 HA ASN 12 HA ASN 12 2.918 3.347 2.861
92 HB2 ASN 12 HB2 ASN 12 0.627 3.029 3.840
93 HB3 ASN 12 HB3 ASN 12 0.597 1.370 3.292
94 HD21 ASN 12 HD21 ASN 12 2.688 2.335 6.717
95 HD22 ASN 12 HD22 ASN 12 2.114 3.616 5.534
96 H LYS 13 H LYS 13 1.867 0.352 1.200
97 HA LYS 13 HA LYS 13 4.193 -1.188 1.897
98 HB2 LYS 13 HB2 LYS 13 2.540 -1.562 -0.659
99 HB3 LYS 13 HB3 LYS 13 3.726 -2.695 -0.052
100 HG2 LYS 13 HG2 LYS 13 1.060 -1.957 1.233
101 HG3 LYS 13 HG3 LYS 13 1.484 -3.477 0.485
102 HD2 LYS 13 HD3 LYS 13 2.587 -2.370 3.142
103 HD3 LYS 13 HD2 LYS 13 1.382 -3.631 2.950
104 HE2 LYS 13 HE3 LYS 13 3.117 -5.117 1.792
105 HE3 LYS 13 HE2 LYS 13 4.333 -3.859 2.059
106 HZ1 LYS 13 HZ1 LYS 13 2.806 -5.218 4.206
107 HZ2 LYS 13 HZ2 LYS 13 3.930 -4.055 4.444
108 HZ3 LYS 13 HZ3 LYS 13 4.393 -5.515 3.773
109 H LEU 14 H LEU 14 3.700 0.943 -0.865
110 HA LEU 14 HA LEU 14 6.292 0.426 -2.171
111 HB2 LEU 14 HB3 LEU 14 4.235 1.218 -3.328
112 HB3 LEU 14 HB2 LEU 14 4.276 2.754 -2.501
113 HG LEU 14 HG LEU 14 6.693 1.930 -4.202
114 HD11 LEU 14 HD21 LEU 14 5.620 2.843 -6.266
115 HD12 LEU 14 HD22 LEU 14 4.742 1.422 -5.672
116 HD13 LEU 14 HD23 LEU 14 4.076 3.052 -5.400
117 HD21 LEU 14 HD11 LEU 14 5.345 4.685 -3.731
118 HD22 LEU 14 HD12 LEU 14 6.826 4.396 -4.676
119 HD23 LEU 14 HD13 LEU 14 6.823 4.117 -2.928
120 H LEU 15 H LEU 15 5.409 2.817 0.332
121 HA LEU 15 HA LEU 15 8.074 4.098 0.165
122 HB2 LEU 15 HB3 LEU 15 5.758 4.523 2.107
123 HB3 LEU 15 HB2 LEU 15 7.220 5.471 2.119
124 HG LEU 15 HG LEU 15 5.256 5.456 -0.296
125 HD11 LEU 15 HD21 LEU 15 5.708 7.489 1.957
126 HD12 LEU 15 HD22 LEU 15 4.630 7.681 0.540
127 HD13 LEU 15 HD23 LEU 15 4.285 6.426 1.758
128 HD21 LEU 15 HD11 LEU 15 7.585 5.958 -1.009
129 HD22 LEU 15 HD12 LEU 15 6.551 7.394 -1.099
130 HD23 LEU 15 HD13 LEU 15 7.720 7.217 0.244
131 H ASN 16 H ASN 16 7.849 1.274 0.935
132 HA ASN 16 HA ASN 16 9.834 1.253 3.161
133 HB2 ASN 16 HB2 ASN 16 7.447 1.161 3.903
134 HB3 ASN 16 HB3 ASN 16 7.337 -0.390 3.098
135 HD21 ASN 16 HD21 ASN 16 9.262 -0.194 6.772
136 HD22 ASN 16 HD22 ASN 16 8.880 1.315 5.798
137 H GLU 17 H GLU 17 8.250 -1.287 1.832
138 HA GLU 17 HA GLU 17 10.182 -3.164 1.226
139 HB2 GLU 17 HB2 GLU 17 7.933 -2.714 -0.655
140 HB3 GLU 17 HB3 GLU 17 8.876 -4.202 -0.555
141 HG2 GLU 17 HG3 GLU 17 8.033 -4.161 2.016
142 HG3 GLU 17 HG2 GLU 17 6.827 -3.042 1.436
143 HE2 GLU 17 HE2 GLU 17 5.102 -5.341 -0.578
144 H HIS 18 H HIS 18 9.233 -1.195 -1.131
145 HA HIS 18 HA HIS 18 11.965 -0.861 -2.400
146 HB2 HIS 18 HB2 HIS 18 10.018 -1.958 -3.767
147 HB3 HIS 18 HB3 HIS 18 9.300 -0.363 -3.861
148 HD2 HIS 18 HD2 HIS 18 9.749 -1.244 -6.515
149 HE1 HIS 18 HE2 HIS 18 13.632 0.261 -6.663
150 HE2 HIS 18 HE3 HIS 18 11.729 -0.567 -8.188
151 H ALA 19 H ALA 19 11.139 0.577 -0.122
152 HA ALA 19 HA ALA 19 10.335 2.818 0.425
153 HB1 ALA 19 HB1 ALA 19 13.366 2.378 0.731
154 HB2 ALA 19 HB2 ALA 19 12.408 3.584 1.621
155 HB3 ALA 19 HB3 ALA 19 12.061 1.869 1.829
156 H HIS 20 H HIS 20 9.856 3.765 -1.611
157 HA HIS 20 HA HIS 20 11.608 5.419 -3.180
158 HB2 HIS 20 HB3 HIS 20 9.316 4.554 -3.859
159 HB3 HIS 20 HB2 HIS 20 8.598 5.887 -2.983
160 HD2 HIS 20 HD2 HIS 20 7.721 6.098 -5.654
161 HE1 HIS 20 HE2 HIS 20 11.081 8.178 -6.970
162 HE2 HIS 20 HE3 HIS 20 8.664 7.609 -7.650
163 HXT HIS 20 HXT HIS 20 12.075 8.449 -1.357
Start of MODEL 8
1 H1 SER 1 H SER 1 -12.068 -3.901 1.861
2 HA SER 1 HA SER 1 -9.514 -2.412 1.932
3 HB2 SER 1 HB3 SER 1 -8.967 -4.748 2.747
4 HB3 SER 1 HB2 SER 1 -9.698 -5.414 1.268
5 HG SER 1 HG SER 1 -7.479 -3.627 1.430
6 H ASP 2 H ASP 2 -11.884 -4.078 -0.084
7 HA ASP 2 HA ASP 2 -10.672 -2.838 -2.522
8 HB2 ASP 2 HB2 ASP 2 -11.509 -5.405 -2.477
9 HB3 ASP 2 HB3 ASP 2 -13.121 -4.723 -2.504
10 HD2 ASP 2 HD2 ASP 2 -13.108 -4.292 -5.892
11 H THR 3 H THR 3 -11.935 -1.260 -0.458
12 HA THR 3 HA THR 3 -13.713 0.433 -2.145
13 HB THR 3 HB THR 3 -14.809 1.021 0.063
14 HG1 THR 3 HG1 THR 3 -14.568 -0.393 1.783
15 HG21 THR 3 HG21 THR 3 -16.297 -0.940 0.300
16 HG22 THR 3 HG22 THR 3 -15.967 -0.649 -1.431
17 HG23 THR 3 HG23 THR 3 -15.134 -1.969 -0.570
18 H ARG 4 H ARG 4 -11.139 0.758 -2.369
19 HA ARG 4 HA ARG 4 -9.353 2.219 -2.277
20 HB2 ARG 4 HB2 ARG 4 -11.183 4.348 -0.959
21 HB3 ARG 4 HB3 ARG 4 -9.737 4.662 -1.824
22 HG2 ARG 4 HG2 ARG 4 -12.347 3.504 -3.201
23 HG3 ARG 4 HG3 ARG 4 -11.919 5.181 -3.212
24 HD2 ARG 4 HD3 ARG 4 -9.765 4.607 -4.478
25 HD3 ARG 4 HD2 ARG 4 -10.277 2.908 -4.492
26 HE ARG 4 HE ARG 4 -12.363 4.713 -5.512
27 HH11 ARG 4 HH11 ARG 4 -12.876 4.696 -7.596
28 HH12 ARG 4 HH12 ARG 4 -11.767 3.919 -8.834
29 HH21 ARG 4 HH21 ARG 4 -9.422 2.989 -6.500
30 HH22 ARG 4 HH22 ARG 4 -9.944 3.019 -8.258
31 H TYR 5 H TYR 5 -9.678 0.485 -0.069
32 HA TYR 5 HA TYR 5 -7.623 1.800 1.790
33 HB2 TYR 5 HB3 TYR 5 -10.193 1.507 2.568
34 HB3 TYR 5 HB2 TYR 5 -9.817 -0.178 2.686
35 HD1 TYR 5 HD1 TYR 5 -8.474 -0.976 4.659
36 HD2 TYR 5 HD2 TYR 5 -8.940 3.244 3.955
37 HE1 TYR 5 HE1 TYR 5 -7.592 -0.500 6.898
38 HE2 TYR 5 HE2 TYR 5 -8.053 3.706 6.198
39 HH TYR 5 HH TYR 5 -7.254 2.847 8.084
40 H ASN 6 H ASN 6 -6.872 0.430 -0.432
41 HA ASN 6 HA ASN 6 -5.811 -2.232 0.618
42 HB2 ASN 6 HB3 ASN 6 -6.864 -1.932 -1.716
43 HB3 ASN 6 HB2 ASN 6 -5.450 -1.009 -2.179
44 HD21 ASN 6 HD21 ASN 6 -5.176 -5.118 -1.868
45 HD22 ASN 6 HD22 ASN 6 -6.619 -4.197 -1.210
46 H LYS 7 H LYS 7 -4.806 -0.420 2.246
47 HA LYS 7 HA LYS 7 -2.927 0.154 3.298
48 HB2 LYS 7 HB2 LYS 7 -1.316 -1.291 1.172
49 HB3 LYS 7 HB3 LYS 7 -0.646 -0.602 2.641
50 HG2 LYS 7 HG3 LYS 7 -2.746 -2.847 2.500
51 HG3 LYS 7 HG2 LYS 7 -1.041 -3.078 2.802
52 HD2 LYS 7 HD2 LYS 7 -3.057 -1.656 4.643
53 HD3 LYS 7 HD3 LYS 7 -2.430 -3.266 4.871
54 HE2 LYS 7 HE3 LYS 7 -0.718 -0.684 5.022
55 HE3 LYS 7 HE2 LYS 7 -1.417 -1.522 6.401
56 HZ1 LYS 7 HZ1 LYS 7 0.881 -2.113 6.060
57 HZ2 LYS 7 HZ2 LYS 7 0.592 -2.667 4.549
58 HZ3 LYS 7 HZ3 LYS 7 -0.092 -3.457 5.853
59 H ASP 8 H ASP 8 -3.589 2.093 3.117
60 HA ASP 8 HA ASP 8 -3.928 4.360 2.304
61 HB2 ASP 8 HB3 ASP 8 -2.183 4.326 3.843
62 HB3 ASP 8 HB2 ASP 8 -1.045 3.696 2.669
63 HD2 ASP 8 HD2 ASP 8 -2.133 7.626 2.299
64 H PHE 9 H PHE 9 -4.721 2.875 0.164
65 HA PHE 9 HA PHE 9 -4.903 2.664 -2.119
66 HB2 PHE 9 HB3 PHE 9 -5.558 5.018 -1.606
67 HB3 PHE 9 HB2 PHE 9 -3.981 5.592 -2.103
68 HD1 PHE 9 HD1 PHE 9 -7.003 3.679 -3.360
69 HD2 PHE 9 HD2 PHE 9 -3.582 6.047 -4.465
70 HE1 PHE 9 HE1 PHE 9 -7.793 3.758 -5.684
71 HE2 PHE 9 HE2 PHE 9 -4.403 6.131 -6.783
72 HZ PHE 9 HZ PHE 9 -6.508 4.987 -7.398
73 H ILE 10 H ILE 10 -2.706 1.241 -1.315
74 HA ILE 10 HA ILE 10 -0.697 0.444 -1.780
75 HB ILE 10 HB ILE 10 -2.189 0.838 -4.217
76 HG12 ILE 10 HG11 ILE 10 -0.397 -1.494 -3.390
77 HG13 ILE 10 HG12 ILE 10 -2.019 -1.161 -2.757
78 HG21 ILE 10 HG21 ILE 10 -0.592 0.382 -6.011
79 HG22 ILE 10 HG22 ILE 10 0.779 0.380 -4.880
80 HG23 ILE 10 HG23 ILE 10 -0.116 1.887 -5.211
81 HD11 ILE 10 HD11 ILE 10 -3.013 -1.423 -5.064
82 HD12 ILE 10 HD12 ILE 10 -2.160 -2.886 -4.518
83 HD13 ILE 10 HD13 ILE 10 -1.397 -1.817 -5.713
84 H ASN 11 H ASN 11 -0.681 3.231 -1.053
85 HA ASN 11 HA ASN 11 2.048 4.069 -1.776
86 HB2 ASN 11 HB3 ASN 11 0.158 5.719 -1.594
87 HB3 ASN 11 HB2 ASN 11 0.109 5.434 0.131
88 HD21 ASN 11 HD21 ASN 11 3.199 7.743 -1.377
89 HD22 ASN 11 HD22 ASN 11 2.330 6.538 -2.454
90 H ASN 12 H ASN 12 0.531 3.241 1.407
91 HA ASN 12 HA ASN 12 2.911 3.244 2.926
92 HB2 ASN 12 HB2 ASN 12 0.615 2.983 3.893
93 HB3 ASN 12 HB3 ASN 12 0.538 1.328 3.336
94 HD21 ASN 12 HD21 ASN 12 2.636 2.207 6.778
95 HD22 ASN 12 HD22 ASN 12 2.108 3.515 5.600
96 H LYS 13 H LYS 13 1.815 0.287 1.232
97 HA LYS 13 HA LYS 13 4.099 -1.311 1.950
98 HB2 LYS 13 HB2 LYS 13 2.461 -1.628 -0.629
99 HB3 LYS 13 HB3 LYS 13 3.609 -2.797 -0.017
100 HG2 LYS 13 HG2 LYS 13 0.946 -1.999 1.245
101 HG3 LYS 13 HG3 LYS 13 1.341 -3.523 0.484
102 HD2 LYS 13 HD3 LYS 13 2.439 -2.468 3.164
103 HD3 LYS 13 HD2 LYS 13 1.211 -3.702 2.941
104 HE2 LYS 13 HE3 LYS 13 2.933 -5.212 1.794
105 HE3 LYS 13 HE2 LYS 13 4.169 -3.980 2.096
106 HZ1 LYS 13 HZ1 LYS 13 4.154 -5.690 3.782
107 HZ2 LYS 13 HZ2 LYS 13 2.595 -5.392 4.173
108 HZ3 LYS 13 HZ3 LYS 13 3.749 -4.216 4.457
109 H LEU 14 H LEU 14 3.688 0.848 -0.809
110 HA LEU 14 HA LEU 14 6.295 0.248 -2.061
111 HB2 LEU 14 HB2 LEU 14 4.307 1.159 -3.328
112 HB3 LEU 14 HB3 LEU 14 4.424 2.666 -2.436
113 HG LEU 14 HG LEU 14 6.654 3.139 -3.490
114 HD11 LEU 14 HD11 LEU 14 7.449 1.800 -5.464
115 HD12 LEU 14 HD12 LEU 14 6.182 0.582 -5.168
116 HD13 LEU 14 HD13 LEU 14 7.487 0.831 -3.983
117 HD21 LEU 14 HD21 LEU 14 4.561 4.036 -4.508
118 HD22 LEU 14 HD22 LEU 14 4.402 2.581 -5.524
119 HD23 LEU 14 HD23 LEU 14 5.775 3.692 -5.754
120 H LEU 15 H LEU 15 5.428 2.637 0.454
121 HA LEU 15 HA LEU 15 8.104 3.894 0.306
122 HB2 LEU 15 HB3 LEU 15 5.801 4.285 2.275
123 HB3 LEU 15 HB2 LEU 15 7.273 5.219 2.310
124 HG LEU 15 HG LEU 15 5.303 5.295 -0.097
125 HD11 LEU 15 HD11 LEU 15 5.781 7.251 2.219
126 HD12 LEU 15 HD12 LEU 15 4.709 7.505 0.805
127 HD13 LEU 15 HD13 LEU 15 4.342 6.216 1.981
128 HD21 LEU 15 HD21 LEU 15 7.621 5.793 -0.815
129 HD22 LEU 15 HD22 LEU 15 7.800 6.997 0.483
130 HD23 LEU 15 HD23 LEU 15 6.620 7.253 -0.834
131 H ASN 16 H ASN 16 7.840 1.047 1.027
132 HA ASN 16 HA ASN 16 9.849 0.946 3.229
133 HB2 ASN 16 HB2 ASN 16 7.466 0.885 3.978
134 HB3 ASN 16 HB3 ASN 16 7.299 -0.620 3.103
135 HD21 ASN 16 HD21 ASN 16 9.234 -0.659 6.780
136 HD22 ASN 16 HD22 ASN 16 8.912 0.905 5.873
137 H GLU 17 H GLU 17 8.219 -1.547 1.899
138 HA GLU 17 HA GLU 17 10.099 -3.464 1.282
139 HB2 GLU 17 HB2 GLU 17 7.837 -2.971 -0.580
140 HB3 GLU 17 HB3 GLU 17 8.734 -4.489 -0.477
141 HG2 GLU 17 HG3 GLU 17 7.918 -4.409 2.099
142 HG3 GLU 17 HG2 GLU 17 6.748 -3.247 1.529
143 HE2 GLU 17 HE2 GLU 17 4.930 -5.491 -0.477
144 H HIS 18 H HIS 18 9.259 -1.299 -0.921
145 HA HIS 18 HA HIS 18 11.959 -1.120 -2.286
146 HB2 HIS 18 HB3 HIS 18 9.245 -1.173 -3.748
147 HB3 HIS 18 HB2 HIS 18 10.700 -0.579 -4.518
148 HD2 HIS 18 HD2 HIS 18 9.549 -2.612 -6.141
149 HE1 HIS 18 HE2 HIS 18 12.078 -5.503 -4.538
150 HE2 HIS 18 HE3 HIS 18 10.570 -5.039 -6.569
151 H ALA 19 H ALA 19 11.382 0.321 -0.170
152 HA ALA 19 HA ALA 19 10.200 2.521 0.301
153 HB1 ALA 19 HB1 ALA 19 13.253 2.282 0.630
154 HB2 ALA 19 HB2 ALA 19 11.976 1.715 1.735
155 HB3 ALA 19 HB3 ALA 19 12.209 3.447 1.481
156 H HIS 20 H HIS 20 9.691 3.331 -1.718
157 HA HIS 20 HA HIS 20 11.209 4.944 -3.506
158 HB2 HIS 20 HB2 HIS 20 8.864 4.057 -3.869
159 HB3 HIS 20 HB3 HIS 20 8.235 5.410 -2.953
160 HD2 HIS 20 HD2 HIS 20 7.013 5.508 -5.489
161 HE1 HIS 20 HE2 HIS 20 10.140 7.556 -7.328
162 HE2 HIS 20 HE3 HIS 20 7.662 6.937 -7.656
163 HXT HIS 20 HXT HIS 20 11.893 8.081 -1.959
Start of MODEL 9
1 H1 SER 1 H SER 1 -12.068 -3.901 1.861
2 HA SER 1 HA SER 1 -9.514 -2.412 1.932
3 HB2 SER 1 HB3 SER 1 -8.967 -4.748 2.747
4 HB3 SER 1 HB2 SER 1 -9.698 -5.414 1.268
5 HG SER 1 HG SER 1 -7.479 -3.627 1.430
6 H ASP 2 H ASP 2 -11.884 -4.078 -0.084
7 HA ASP 2 HA ASP 2 -10.672 -2.838 -2.522
8 HB2 ASP 2 HB2 ASP 2 -11.509 -5.405 -2.477
9 HB3 ASP 2 HB3 ASP 2 -13.121 -4.723 -2.504
10 HD2 ASP 2 HD2 ASP 2 -13.108 -4.292 -5.892
11 H THR 3 H THR 3 -11.935 -1.260 -0.458
12 HA THR 3 HA THR 3 -13.713 0.433 -2.145
13 HB THR 3 HB THR 3 -14.809 1.021 0.063
14 HG1 THR 3 HG1 THR 3 -14.568 -0.393 1.783
15 HG21 THR 3 HG21 THR 3 -16.297 -0.940 0.300
16 HG22 THR 3 HG22 THR 3 -15.967 -0.649 -1.431
17 HG23 THR 3 HG23 THR 3 -15.134 -1.969 -0.570
18 H ARG 4 H ARG 4 -11.139 0.758 -2.369
19 HA ARG 4 HA ARG 4 -9.353 2.219 -2.277
20 HB2 ARG 4 HB2 ARG 4 -11.183 4.348 -0.959
21 HB3 ARG 4 HB3 ARG 4 -9.737 4.662 -1.824
22 HG2 ARG 4 HG2 ARG 4 -12.347 3.504 -3.201
23 HG3 ARG 4 HG3 ARG 4 -11.919 5.181 -3.212
24 HD2 ARG 4 HD3 ARG 4 -9.765 4.607 -4.478
25 HD3 ARG 4 HD2 ARG 4 -10.277 2.908 -4.492
26 HE ARG 4 HE ARG 4 -12.363 4.713 -5.512
27 HH11 ARG 4 HH11 ARG 4 -12.876 4.696 -7.596
28 HH12 ARG 4 HH12 ARG 4 -11.767 3.919 -8.834
29 HH21 ARG 4 HH21 ARG 4 -9.422 2.989 -6.500
30 HH22 ARG 4 HH22 ARG 4 -9.944 3.019 -8.258
31 H TYR 5 H TYR 5 -9.678 0.485 -0.069
32 HA TYR 5 HA TYR 5 -7.623 1.800 1.790
33 HB2 TYR 5 HB3 TYR 5 -10.193 1.507 2.568
34 HB3 TYR 5 HB2 TYR 5 -9.817 -0.178 2.686
35 HD1 TYR 5 HD1 TYR 5 -8.474 -0.976 4.659
36 HD2 TYR 5 HD2 TYR 5 -8.940 3.244 3.955
37 HE1 TYR 5 HE1 TYR 5 -7.592 -0.500 6.898
38 HE2 TYR 5 HE2 TYR 5 -8.053 3.706 6.198
39 HH TYR 5 HH TYR 5 -7.254 2.847 8.084
40 H ASN 6 H ASN 6 -6.872 0.430 -0.432
41 HA ASN 6 HA ASN 6 -5.811 -2.232 0.618
42 HB2 ASN 6 HB3 ASN 6 -6.864 -1.932 -1.716
43 HB3 ASN 6 HB2 ASN 6 -5.450 -1.009 -2.179
44 HD21 ASN 6 HD21 ASN 6 -5.176 -5.118 -1.868
45 HD22 ASN 6 HD22 ASN 6 -6.619 -4.197 -1.210
46 H LYS 7 H LYS 7 -4.806 -0.420 2.246
47 HA LYS 7 HA LYS 7 -2.927 0.154 3.298
48 HB2 LYS 7 HB2 LYS 7 -1.316 -1.291 1.172
49 HB3 LYS 7 HB3 LYS 7 -0.646 -0.602 2.641
50 HG2 LYS 7 HG3 LYS 7 -2.746 -2.847 2.500
51 HG3 LYS 7 HG2 LYS 7 -1.041 -3.078 2.802
52 HD2 LYS 7 HD2 LYS 7 -3.057 -1.656 4.643
53 HD3 LYS 7 HD3 LYS 7 -2.430 -3.266 4.871
54 HE2 LYS 7 HE3 LYS 7 -0.718 -0.684 5.022
55 HE3 LYS 7 HE2 LYS 7 -1.417 -1.522 6.401
56 HZ1 LYS 7 HZ1 LYS 7 0.881 -2.113 6.060
57 HZ2 LYS 7 HZ2 LYS 7 0.592 -2.667 4.549
58 HZ3 LYS 7 HZ3 LYS 7 -0.092 -3.457 5.853
59 H ASP 8 H ASP 8 -3.589 2.093 3.117
60 HA ASP 8 HA ASP 8 -3.928 4.360 2.304
61 HB2 ASP 8 HB3 ASP 8 -2.183 4.326 3.843
62 HB3 ASP 8 HB2 ASP 8 -1.045 3.696 2.669
63 HD2 ASP 8 HD2 ASP 8 -2.133 7.626 2.299
64 H PHE 9 H PHE 9 -4.721 2.875 0.164
65 HA PHE 9 HA PHE 9 -4.903 2.664 -2.119
66 HB2 PHE 9 HB3 PHE 9 -5.558 5.018 -1.606
67 HB3 PHE 9 HB2 PHE 9 -3.981 5.592 -2.103
68 HD1 PHE 9 HD1 PHE 9 -7.003 3.679 -3.360
69 HD2 PHE 9 HD2 PHE 9 -3.582 6.047 -4.465
70 HE1 PHE 9 HE1 PHE 9 -7.793 3.758 -5.684
71 HE2 PHE 9 HE2 PHE 9 -4.403 6.131 -6.783
72 HZ PHE 9 HZ PHE 9 -6.508 4.987 -7.398
73 H ILE 10 H ILE 10 -2.706 1.241 -1.315
74 HA ILE 10 HA ILE 10 -0.697 0.444 -1.780
75 HB ILE 10 HB ILE 10 -2.189 0.838 -4.217
76 HG12 ILE 10 HG11 ILE 10 -0.397 -1.494 -3.390
77 HG13 ILE 10 HG12 ILE 10 -2.019 -1.161 -2.757
78 HG21 ILE 10 HG21 ILE 10 -0.592 0.382 -6.011
79 HG22 ILE 10 HG22 ILE 10 0.779 0.380 -4.880
80 HG23 ILE 10 HG23 ILE 10 -0.116 1.887 -5.211
81 HD11 ILE 10 HD11 ILE 10 -3.013 -1.423 -5.064
82 HD12 ILE 10 HD12 ILE 10 -2.160 -2.886 -4.518
83 HD13 ILE 10 HD13 ILE 10 -1.397 -1.817 -5.713
84 H ASN 11 H ASN 11 -0.681 3.231 -1.053
85 HA ASN 11 HA ASN 11 2.048 4.069 -1.776
86 HB2 ASN 11 HB3 ASN 11 0.158 5.719 -1.594
87 HB3 ASN 11 HB2 ASN 11 0.109 5.434 0.131
88 HD21 ASN 11 HD21 ASN 11 3.199 7.743 -1.377
89 HD22 ASN 11 HD22 ASN 11 2.330 6.538 -2.454
90 H ASN 12 H ASN 12 0.531 3.241 1.407
91 HA ASN 12 HA ASN 12 2.911 3.244 2.926
92 HB2 ASN 12 HB2 ASN 12 0.615 2.983 3.893
93 HB3 ASN 12 HB3 ASN 12 0.538 1.328 3.336
94 HD21 ASN 12 HD21 ASN 12 2.636 2.207 6.778
95 HD22 ASN 12 HD22 ASN 12 2.108 3.515 5.600
96 H LYS 13 H LYS 13 1.815 0.287 1.232
97 HA LYS 13 HA LYS 13 4.099 -1.311 1.950
98 HB2 LYS 13 HB2 LYS 13 2.461 -1.628 -0.629
99 HB3 LYS 13 HB3 LYS 13 3.609 -2.797 -0.017
100 HG2 LYS 13 HG2 LYS 13 0.946 -1.999 1.245
101 HG3 LYS 13 HG3 LYS 13 1.341 -3.523 0.484
102 HD2 LYS 13 HD3 LYS 13 2.439 -2.468 3.164
103 HD3 LYS 13 HD2 LYS 13 1.211 -3.702 2.941
104 HE2 LYS 13 HE3 LYS 13 2.933 -5.212 1.794
105 HE3 LYS 13 HE2 LYS 13 4.169 -3.980 2.096
106 HZ1 LYS 13 HZ1 LYS 13 4.154 -5.690 3.782
107 HZ2 LYS 13 HZ2 LYS 13 2.595 -5.392 4.173
108 HZ3 LYS 13 HZ3 LYS 13 3.749 -4.216 4.457
109 H LEU 14 H LEU 14 3.688 0.848 -0.809
110 HA LEU 14 HA LEU 14 6.295 0.248 -2.061
111 HB2 LEU 14 HB2 LEU 14 4.307 1.159 -3.328
112 HB3 LEU 14 HB3 LEU 14 4.424 2.666 -2.436
113 HG LEU 14 HG LEU 14 6.654 3.139 -3.490
114 HD11 LEU 14 HD11 LEU 14 7.449 1.800 -5.464
115 HD12 LEU 14 HD12 LEU 14 6.182 0.582 -5.168
116 HD13 LEU 14 HD13 LEU 14 7.487 0.831 -3.983
117 HD21 LEU 14 HD21 LEU 14 4.561 4.036 -4.508
118 HD22 LEU 14 HD22 LEU 14 4.402 2.581 -5.524
119 HD23 LEU 14 HD23 LEU 14 5.775 3.692 -5.754
120 H LEU 15 H LEU 15 5.428 2.637 0.454
121 HA LEU 15 HA LEU 15 8.104 3.894 0.306
122 HB2 LEU 15 HB3 LEU 15 5.801 4.285 2.275
123 HB3 LEU 15 HB2 LEU 15 7.273 5.219 2.310
124 HG LEU 15 HG LEU 15 5.303 5.295 -0.097
125 HD11 LEU 15 HD11 LEU 15 5.781 7.251 2.219
126 HD12 LEU 15 HD12 LEU 15 4.709 7.505 0.805
127 HD13 LEU 15 HD13 LEU 15 4.342 6.216 1.981
128 HD21 LEU 15 HD21 LEU 15 7.621 5.793 -0.815
129 HD22 LEU 15 HD22 LEU 15 7.800 6.997 0.483
130 HD23 LEU 15 HD23 LEU 15 6.620 7.253 -0.834
131 H ASN 16 H ASN 16 7.840 1.047 1.027
132 HA ASN 16 HA ASN 16 9.849 0.946 3.229
133 HB2 ASN 16 HB2 ASN 16 7.466 0.885 3.978
134 HB3 ASN 16 HB3 ASN 16 7.299 -0.620 3.103
135 HD21 ASN 16 HD21 ASN 16 9.234 -0.659 6.780
136 HD22 ASN 16 HD22 ASN 16 8.912 0.905 5.873
137 H GLU 17 H GLU 17 8.219 -1.547 1.899
138 HA GLU 17 HA GLU 17 10.099 -3.464 1.282
139 HB2 GLU 17 HB2 GLU 17 7.837 -2.971 -0.580
140 HB3 GLU 17 HB3 GLU 17 8.734 -4.489 -0.477
141 HG2 GLU 17 HG3 GLU 17 7.918 -4.409 2.099
142 HG3 GLU 17 HG2 GLU 17 6.748 -3.247 1.529
143 HE2 GLU 17 HE2 GLU 17 4.930 -5.491 -0.477
144 H HIS 18 H HIS 18 9.259 -1.299 -0.921
145 HA HIS 18 HA HIS 18 11.959 -1.120 -2.286
146 HB2 HIS 18 HB3 HIS 18 9.245 -1.173 -3.748
147 HB3 HIS 18 HB2 HIS 18 10.700 -0.579 -4.518
148 HD2 HIS 18 HD2 HIS 18 9.549 -2.612 -6.141
149 HE1 HIS 18 HE2 HIS 18 12.078 -5.503 -4.538
150 HE2 HIS 18 HE3 HIS 18 10.570 -5.039 -6.569
151 H ALA 19 H ALA 19 11.382 0.321 -0.170
152 HA ALA 19 HA ALA 19 10.200 2.521 0.301
153 HB1 ALA 19 HB1 ALA 19 13.253 2.282 0.630
154 HB2 ALA 19 HB2 ALA 19 11.976 1.715 1.735
155 HB3 ALA 19 HB3 ALA 19 12.209 3.447 1.481
156 H HIS 20 H HIS 20 9.691 3.331 -1.718
157 HA HIS 20 HA HIS 20 11.209 4.944 -3.506
158 HB2 HIS 20 HB2 HIS 20 8.864 4.057 -3.869
159 HB3 HIS 20 HB3 HIS 20 8.235 5.410 -2.953
160 HD2 HIS 20 HD2 HIS 20 7.013 5.508 -5.489
161 HE1 HIS 20 HE2 HIS 20 10.140 7.556 -7.328
162 HE2 HIS 20 HE3 HIS 20 7.662 6.937 -7.656
163 HXT HIS 20 HXT HIS 20 11.893 8.081 -1.959
Start of MODEL 10
1 H1 SER 1 H SER 1 -12.843 -0.265 5.594
2 HA SER 1 HA SER 1 -10.079 -0.003 4.608
3 HB2 SER 1 HB3 SER 1 -10.261 -2.434 5.294
4 HB3 SER 1 HB2 SER 1 -11.719 -2.587 4.288
5 HG SER 1 HG SER 1 -10.387 -2.046 2.484
6 H ASP 2 H ASP 2 -13.480 -0.388 3.787
7 HA ASP 2 HA ASP 2 -12.946 0.432 0.964
8 HB2 ASP 2 HB3 ASP 2 -14.649 -1.569 1.581
9 HB3 ASP 2 HB2 ASP 2 -15.717 -0.297 2.125
10 HD2 ASP 2 HD2 ASP 2 -16.867 0.353 -1.026
11 H THR 3 H THR 3 -12.485 2.211 3.115
12 HA THR 3 HA THR 3 -13.901 4.601 2.079
13 HB THR 3 HB THR 3 -15.386 4.031 3.890
14 HG1 THR 3 HG1 THR 3 -14.906 6.180 3.422
15 HG21 THR 3 HG21 THR 3 -13.885 2.805 5.478
16 HG22 THR 3 HG22 THR 3 -13.044 4.328 5.873
17 HG23 THR 3 HG23 THR 3 -14.770 4.129 6.276
18 H ARG 4 H ARG 4 -11.673 4.123 1.195
19 HA ARG 4 HA ARG 4 -9.501 4.780 0.811
20 HB2 ARG 4 HB3 ARG 4 -10.127 7.206 2.639
21 HB3 ARG 4 HB2 ARG 4 -8.763 7.106 1.603
22 HG2 ARG 4 HG2 ARG 4 -11.724 7.073 0.500
23 HG3 ARG 4 HG3 ARG 4 -10.747 8.493 0.531
24 HD2 ARG 4 HD2 ARG 4 -10.133 5.944 -1.091
25 HD3 ARG 4 HD3 ARG 4 -10.882 7.418 -1.692
26 HE ARG 4 HE ARG 4 -8.356 8.152 -0.532
27 HH11 ARG 4 HH11 ARG 4 -8.068 6.760 -4.311
28 HH12 ARG 4 HH12 ARG 4 -9.585 6.378 -3.351
29 HH21 ARG 4 HH21 ARG 4 -6.503 7.896 -3.459
30 HH22 ARG 4 HH22 ARG 4 -6.615 8.532 -1.743
31 H TYR 5 H TYR 5 -9.797 2.908 2.905
32 HA TYR 5 HA TYR 5 -6.945 3.161 3.994
33 HB2 TYR 5 HB2 TYR 5 -9.100 3.655 5.586
34 HB3 TYR 5 HB3 TYR 5 -9.304 1.939 5.556
35 HD1 TYR 5 HD1 TYR 5 -7.666 0.507 6.900
36 HD2 TYR 5 HD2 TYR 5 -7.041 4.751 6.540
37 HE1 TYR 5 HE1 TYR 5 -6.012 0.423 8.707
38 HE2 TYR 5 HE2 TYR 5 -5.384 4.649 8.349
39 HH TYR 5 HH TYR 5 -4.319 3.360 9.810
40 H ASN 6 H ASN 6 -7.455 1.987 1.649
41 HA ASN 6 HA ASN 6 -6.910 -0.980 2.242
42 HB2 ASN 6 HB3 ASN 6 -8.790 -0.282 0.634
43 HB3 ASN 6 HB2 ASN 6 -7.581 0.382 -0.442
44 HD21 ASN 6 HD21 ASN 6 -8.067 -3.715 -0.262
45 HD22 ASN 6 HD22 ASN 6 -8.819 -2.604 0.989
46 H LYS 7 H LYS 7 -4.929 0.220 3.204
47 HA LYS 7 HA LYS 7 -2.578 0.320 3.249
48 HB2 LYS 7 HB2 LYS 7 -2.607 -0.882 0.444
49 HB3 LYS 7 HB3 LYS 7 -1.215 -0.780 1.467
50 HG2 LYS 7 HG2 LYS 7 -3.724 -2.484 1.969
51 HG3 LYS 7 HG3 LYS 7 -2.178 -3.076 1.408
52 HD2 LYS 7 HD2 LYS 7 -2.760 -1.904 4.206
53 HD3 LYS 7 HD3 LYS 7 -2.676 -3.610 3.797
54 HE2 LYS 7 HE3 LYS 7 -0.219 -3.330 3.139
55 HE3 LYS 7 HE2 LYS 7 -0.311 -1.633 3.637
56 HZ1 LYS 7 HZ1 LYS 7 0.559 -2.979 5.389
57 HZ2 LYS 7 HZ2 LYS 7 -0.870 -2.338 5.860
58 HZ3 LYS 7 HZ3 LYS 7 -0.805 -3.944 5.403
59 H ASP 8 H ASP 8 -3.499 2.669 3.183
60 HA ASP 8 HA ASP 8 -3.710 4.919 2.035
61 HB2 ASP 8 HB3 ASP 8 -2.047 4.681 3.677
62 HB3 ASP 8 HB2 ASP 8 -0.918 3.996 2.530
63 HD2 ASP 8 HD2 ASP 8 -0.111 5.802 3.941
64 H PHE 9 H PHE 9 -4.513 3.050 0.179
65 HA PHE 9 HA PHE 9 -4.721 2.561 -2.065
66 HB2 PHE 9 HB3 PHE 9 -5.664 4.899 -1.681
67 HB3 PHE 9 HB2 PHE 9 -4.200 5.583 -2.343
68 HD1 PHE 9 HD1 PHE 9 -7.005 3.163 -3.207
69 HD2 PHE 9 HD2 PHE 9 -4.165 6.024 -4.719
70 HE1 PHE 9 HE1 PHE 9 -8.057 3.051 -5.430
71 HE2 PHE 9 HE2 PHE 9 -5.233 5.899 -6.931
72 HZ PHE 9 HZ PHE 9 -7.177 4.416 -7.292
73 H ILE 10 H ILE 10 -2.055 1.889 -1.151
74 HA ILE 10 HA ILE 10 0.451 1.906 -1.892
75 HB ILE 10 HB ILE 10 -1.641 0.669 -3.759
76 HG12 ILE 10 HG12 ILE 10 0.290 -0.903 -1.986
77 HG13 ILE 10 HG11 ILE 10 -1.144 -0.152 -1.311
78 HG21 ILE 10 HG21 ILE 10 0.112 0.870 -5.380
79 HG22 ILE 10 HG22 ILE 10 1.335 0.273 -4.246
80 HG23 ILE 10 HG23 ILE 10 0.089 -0.821 -4.877
81 HD11 ILE 10 HD11 ILE 10 -2.604 -1.428 -2.879
82 HD12 ILE 10 HD12 ILE 10 -1.159 -2.253 -3.543
83 HD13 ILE 10 HD13 ILE 10 -1.607 -2.475 -1.829
84 H ASN 11 H ASN 11 -0.458 4.062 -1.842
85 HA ASN 11 HA ASN 11 1.407 5.543 -3.598
86 HB2 ASN 11 HB2 ASN 11 -1.083 6.310 -3.485
87 HB3 ASN 11 HB3 ASN 11 -0.844 6.654 -1.791
88 HD21 ASN 11 HD21 ASN 11 0.781 9.255 -4.552
89 HD22 ASN 11 HD22 ASN 11 0.159 7.599 -5.044
90 H ASN 12 H ASN 12 0.476 5.966 -0.110
91 HA ASN 12 HA ASN 12 2.106 6.600 1.588
92 HB2 ASN 12 HB2 ASN 12 0.936 4.544 1.736
93 HB3 ASN 12 HB3 ASN 12 2.235 3.768 0.947
94 HD21 ASN 12 HD21 ASN 12 2.890 5.123 4.864
95 HD22 ASN 12 HD22 ASN 12 2.031 6.149 3.599
96 H LYS 13 H LYS 13 3.688 5.697 -1.297
97 HA LYS 13 HA LYS 13 5.861 6.115 -2.172
98 HB2 LYS 13 HB3 LYS 13 6.240 8.071 0.153
99 HB3 LYS 13 HB2 LYS 13 7.312 7.898 -1.235
100 HG2 LYS 13 HG2 LYS 13 4.368 8.810 -1.319
101 HG3 LYS 13 HG3 LYS 13 5.746 9.882 -1.391
102 HD2 LYS 13 HD3 LYS 13 5.042 7.751 -3.516
103 HD3 LYS 13 HD2 LYS 13 4.585 9.441 -3.595
104 HE2 LYS 13 HE2 LYS 13 7.021 10.142 -3.657
105 HE3 LYS 13 HE3 LYS 13 7.519 8.447 -3.561
106 HZ1 LYS 13 HZ1 LYS 13 7.512 9.200 -5.815
107 HZ2 LYS 13 HZ2 LYS 13 6.386 8.027 -5.640
108 HZ3 LYS 13 HZ3 LYS 13 5.897 9.623 -5.733
109 H LEU 14 H LEU 14 4.998 4.100 -0.512
110 HA LEU 14 HA LEU 14 7.380 2.583 0.140
111 HB2 LEU 14 HB3 LEU 14 6.691 4.232 2.124
112 HB3 LEU 14 HB2 LEU 14 5.309 3.253 2.316
113 HG LEU 14 HG LEU 14 8.204 2.188 2.594
114 HD11 LEU 14 HD21 LEU 14 7.908 2.379 5.072
115 HD12 LEU 14 HD22 LEU 14 6.302 3.119 4.848
116 HD13 LEU 14 HD23 LEU 14 7.767 3.967 4.297
117 HD21 LEU 14 HD11 LEU 14 7.161 0.283 3.910
118 HD22 LEU 14 HD12 LEU 14 6.625 0.296 2.228
119 HD23 LEU 14 HD13 LEU 14 5.538 0.898 3.504
120 H LEU 15 H LEU 15 3.580 2.785 0.612
121 HA LEU 15 HA LEU 15 3.668 -0.100 0.117
122 HB2 LEU 15 HB3 LEU 15 1.341 1.842 0.369
123 HB3 LEU 15 HB2 LEU 15 1.101 0.144 0.078
124 HG LEU 15 HG LEU 15 2.841 1.024 2.496
125 HD11 LEU 15 HD11 LEU 15 -0.153 0.539 2.693
126 HD12 LEU 15 HD12 LEU 15 0.610 2.141 2.702
127 HD13 LEU 15 HD13 LEU 15 0.991 0.963 3.976
128 HD21 LEU 15 HD21 LEU 15 1.383 -1.570 1.855
129 HD22 LEU 15 HD22 LEU 15 3.144 -1.286 1.860
130 HD23 LEU 15 HD23 LEU 15 2.248 -1.182 3.382
131 H ASN 16 H ASN 16 4.648 1.767 -1.997
132 HA ASN 16 HA ASN 16 3.436 0.477 -4.418
133 HB2 ASN 16 HB2 ASN 16 3.121 3.086 -4.089
134 HB3 ASN 16 HB3 ASN 16 4.830 3.223 -4.290
135 HD21 ASN 16 HD21 ASN 16 2.669 2.250 -7.707
136 HD22 ASN 16 HD22 ASN 16 2.086 1.672 -6.067
137 H GLU 17 H GLU 17 5.016 -1.288 -3.720
138 HA GLU 17 HA GLU 17 7.196 -2.159 -3.115
139 HB2 GLU 17 HB3 GLU 17 6.894 -1.501 -5.997
140 HB3 GLU 17 HB2 GLU 17 8.154 -2.607 -5.419
141 HG2 GLU 17 HG3 GLU 17 6.083 -3.898 -4.294
142 HG3 GLU 17 HG2 GLU 17 5.086 -2.941 -5.360
143 HE2 GLU 17 HE2 GLU 17 7.479 -5.288 -5.150
144 H HIS 18 H HIS 18 7.653 -0.114 -1.824
145 HA HIS 18 HA HIS 18 9.043 1.557 -1.059
146 HB2 HIS 18 HB2 HIS 18 10.475 -0.539 -1.249
147 HB3 HIS 18 HB3 HIS 18 11.266 0.182 -2.646
148 HD2 HIS 18 HD2 HIS 18 13.268 -0.301 -0.707
149 HE1 HIS 18 HE2 HIS 18 12.707 3.342 1.237
150 HE2 HIS 18 HE3 HIS 18 14.400 1.414 1.012
151 H ALA 19 H ALA 19 7.457 2.475 -3.160
152 HA ALA 19 HA ALA 19 7.137 4.453 -4.314
153 HB1 ALA 19 HB1 ALA 19 8.385 5.737 -2.628
154 HB2 ALA 19 HB2 ALA 19 9.925 5.418 -3.463
155 HB3 ALA 19 HB3 ALA 19 8.663 6.387 -4.253
156 H HIS 20 H HIS 20 6.997 3.039 -6.108
157 HA HIS 20 HA HIS 20 9.249 2.746 -7.967
158 HB2 HIS 20 HB2 HIS 20 7.446 0.991 -7.516
159 HB3 HIS 20 HB3 HIS 20 6.326 1.966 -8.451
160 HD2 HIS 20 HD2 HIS 20 6.450 -0.565 -9.691
161 HE1 HIS 20 HE2 HIS 20 9.797 0.350 -11.996
162 HE2 HIS 20 HE3 HIS 20 7.868 -1.347 -11.822
163 HXT HIS 20 HXT HIS 20 8.615 5.616 -10.025
Start of MODEL 11
1 H1 SER 1 H SER 1 -12.510 -3.362 0.651
2 HA SER 1 HA SER 1 -9.800 -2.305 1.125
3 HB2 SER 1 HB2 SER 1 -9.676 -4.710 1.909
4 HB3 SER 1 HB3 SER 1 -10.331 -5.233 0.342
5 HG SER 1 HG SER 1 -8.053 -5.365 0.484
6 H ASP 2 H ASP 2 -12.090 -3.608 -1.211
7 HA ASP 2 HA ASP 2 -10.443 -2.566 -3.477
8 HB2 ASP 2 HB3 ASP 2 -11.615 -4.999 -3.552
9 HB3 ASP 2 HB2 ASP 2 -13.103 -4.107 -3.763
10 HD2 ASP 2 HD2 ASP 2 -10.261 -4.287 -6.669
11 H THR 3 H THR 3 -11.614 -0.809 -1.598
12 HA THR 3 HA THR 3 -12.902 1.105 -3.454
13 HB THR 3 HB THR 3 -14.883 0.061 -2.580
14 HG1 THR 3 HG1 THR 3 -14.819 2.276 -2.984
15 HG21 THR 3 HG21 THR 3 -14.076 0.930 0.264
16 HG22 THR 3 HG22 THR 3 -14.148 -0.751 -0.328
17 HG23 THR 3 HG23 THR 3 -15.634 0.227 -0.239
18 H ARG 4 H ARG 4 -10.529 1.360 -3.081
19 HA ARG 4 HA ARG 4 -8.735 2.638 -2.428
20 HB2 ARG 4 HB2 ARG 4 -10.839 4.664 -1.364
21 HB3 ARG 4 HB3 ARG 4 -9.172 5.014 -1.546
22 HG2 ARG 4 HG3 ARG 4 -9.739 5.821 -3.720
23 HG3 ARG 4 HG2 ARG 4 -9.582 4.170 -4.197
24 HD2 ARG 4 HD3 ARG 4 -11.626 5.024 -5.112
25 HD3 ARG 4 HD2 ARG 4 -12.050 3.794 -3.928
26 HE ARG 4 HE ARG 4 -12.038 6.529 -2.804
27 HH11 ARG 4 HH11 ARG 4 -15.583 5.047 -4.041
28 HH12 ARG 4 HH12 ARG 4 -14.046 4.206 -4.585
29 HH21 ARG 4 HH21 ARG 4 -13.897 7.436 -2.222
30 HH22 ARG 4 HH22 ARG 4 -15.502 6.753 -2.792
31 H TYR 5 H TYR 5 -9.472 0.645 -0.565
32 HA TYR 5 HA TYR 5 -7.700 1.650 1.718
33 HB2 TYR 5 HB3 TYR 5 -10.380 1.435 2.045
34 HB3 TYR 5 HB2 TYR 5 -10.088 -0.266 2.075
35 HD1 TYR 5 HD1 TYR 5 -8.999 -1.268 4.154
36 HD2 TYR 5 HD2 TYR 5 -9.401 3.000 3.762
37 HE1 TYR 5 HE1 TYR 5 -8.469 -0.994 6.532
38 HE2 TYR 5 HE2 TYR 5 -8.863 3.260 6.144
39 HH TYR 5 HH TYR 5 -8.180 0.433 8.209
40 H ASN 6 H ASN 6 -6.667 0.461 -0.489
41 HA ASN 6 HA ASN 6 -5.773 -2.287 0.567
42 HB2 ASN 6 HB3 ASN 6 -6.767 -2.017 -1.803
43 HB3 ASN 6 HB2 ASN 6 -5.345 -1.097 -2.240
44 HD21 ASN 6 HD21 ASN 6 -5.059 -5.201 -1.871
45 HD22 ASN 6 HD22 ASN 6 -6.522 -4.279 -1.259
46 H LYS 7 H LYS 7 -4.823 -0.474 2.203
47 HA LYS 7 HA LYS 7 -2.979 0.144 3.286
48 HB2 LYS 7 HB3 LYS 7 -1.294 -1.265 1.191
49 HB3 LYS 7 HB2 LYS 7 -0.668 -0.562 2.675
50 HG2 LYS 7 HG2 LYS 7 -2.716 -2.853 2.495
51 HG3 LYS 7 HG3 LYS 7 -1.011 -3.048 2.823
52 HD2 LYS 7 HD3 LYS 7 -3.084 -1.670 4.633
53 HD3 LYS 7 HD2 LYS 7 -2.432 -3.267 4.868
54 HE2 LYS 7 HE2 LYS 7 -0.775 -0.652 5.053
55 HE3 LYS 7 HE3 LYS 7 -1.469 -1.512 6.419
56 HZ1 LYS 7 HZ1 LYS 7 0.815 -2.083 6.155
57 HZ2 LYS 7 HZ2 LYS 7 -0.100 -3.416 5.914
58 HZ3 LYS 7 HZ3 LYS 7 0.565 -2.630 4.597
59 H ASP 8 H ASP 8 -3.672 2.067 3.096
60 HA ASP 8 HA ASP 8 -4.048 4.328 2.285
61 HB2 ASP 8 HB3 ASP 8 -2.299 4.327 3.827
62 HB3 ASP 8 HB2 ASP 8 -1.151 3.716 2.652
63 HD2 ASP 8 HD2 ASP 8 0.034 6.949 2.686
64 H PHE 9 H PHE 9 -4.810 2.832 0.137
65 HA PHE 9 HA PHE 9 -4.963 2.620 -2.160
66 HB2 PHE 9 HB2 PHE 9 -5.672 4.954 -1.650
67 HB3 PHE 9 HB3 PHE 9 -4.092 5.564 -2.098
68 HD1 PHE 9 HD1 PHE 9 -7.076 3.677 -3.455
69 HD2 PHE 9 HD2 PHE 9 -3.608 6.024 -4.445
70 HE1 PHE 9 HE1 PHE 9 -7.829 3.822 -5.797
71 HE2 PHE 9 HE2 PHE 9 -4.378 6.161 -6.777
72 HZ PHE 9 HZ PHE 9 -6.485 5.063 -7.458
73 H ILE 10 H ILE 10 -2.745 1.238 -1.325
74 HA ILE 10 HA ILE 10 -0.714 0.478 -1.766
75 HB ILE 10 HB ILE 10 -2.178 0.853 -4.222
76 HG12 ILE 10 HG11 ILE 10 -0.361 -1.450 -3.376
77 HG13 ILE 10 HG12 ILE 10 -1.996 -1.145 -2.766
78 HG21 ILE 10 HG21 ILE 10 0.806 0.447 -4.841
79 HG22 ILE 10 HG22 ILE 10 -0.111 1.939 -5.184
80 HG23 ILE 10 HG23 ILE 10 -0.549 0.429 -5.993
81 HD11 ILE 10 HD11 ILE 10 -2.955 -1.418 -5.084
82 HD12 ILE 10 HD12 ILE 10 -1.324 -1.782 -5.713
83 HD13 ILE 10 HD13 ILE 10 -2.085 -2.868 -4.532
84 H ASN 11 H ASN 11 -0.756 3.257 -1.011
85 HA ASN 11 HA ASN 11 1.959 4.160 -1.708
86 HB2 ASN 11 HB3 ASN 11 0.034 5.768 -1.516
87 HB3 ASN 11 HB2 ASN 11 -0.019 5.463 0.207
88 HD21 ASN 11 HD21 ASN 11 3.034 7.851 -1.250
89 HD22 ASN 11 HD22 ASN 11 2.200 6.639 -2.348
90 H ASN 12 H ASN 12 0.435 3.289 1.459
91 HA ASN 12 HA ASN 12 2.797 3.331 2.999
92 HB2 ASN 12 HB3 ASN 12 0.489 3.022 3.937
93 HB3 ASN 12 HB2 ASN 12 0.461 1.364 3.383
94 HD21 ASN 12 HD21 ASN 12 2.493 2.312 6.850
95 HD22 ASN 12 HD22 ASN 12 1.946 3.600 5.658
96 H LYS 13 H LYS 13 1.783 0.344 1.306
97 HA LYS 13 HA LYS 13 4.108 -1.189 2.036
98 HB2 LYS 13 HB3 LYS 13 2.470 -1.527 -0.551
99 HB3 LYS 13 HB2 LYS 13 3.636 -2.682 0.051
100 HG2 LYS 13 HG2 LYS 13 0.976 -1.927 1.349
101 HG3 LYS 13 HG3 LYS 13 1.358 -3.427 0.540
102 HD2 LYS 13 HD3 LYS 13 2.545 -2.453 3.213
103 HD3 LYS 13 HD2 LYS 13 1.267 -3.639 3.011
104 HE2 LYS 13 HE2 LYS 13 2.877 -5.193 1.789
105 HE3 LYS 13 HE3 LYS 13 4.178 -4.020 2.032
106 HZ1 LYS 13 HZ1 LYS 13 3.898 -4.245 4.410
107 HZ2 LYS 13 HZ2 LYS 13 4.221 -5.693 3.721
108 HZ3 LYS 13 HZ3 LYS 13 2.656 -5.342 4.191
109 H LEU 14 H LEU 14 3.652 0.935 -0.739
110 HA LEU 14 HA LEU 14 6.291 0.399 -1.972
111 HB2 LEU 14 HB3 LEU 14 4.248 1.304 -3.214
112 HB3 LEU 14 HB2 LEU 14 4.423 2.821 -2.350
113 HG LEU 14 HG LEU 14 6.679 3.173 -3.461
114 HD11 LEU 14 HD11 LEU 14 5.982 0.640 -5.102
115 HD12 LEU 14 HD12 LEU 14 7.353 0.821 -3.980
116 HD13 LEU 14 HD13 LEU 14 7.303 1.779 -5.467
117 HD21 LEU 14 HD21 LEU 14 5.748 3.771 -5.694
118 HD22 LEU 14 HD22 LEU 14 4.605 4.193 -4.405
119 HD23 LEU 14 HD23 LEU 14 4.319 2.746 -5.405
120 H LEU 15 H LEU 15 5.331 2.747 0.547
121 HA LEU 15 HA LEU 15 7.941 4.080 0.452
122 HB2 LEU 15 HB3 LEU 15 5.628 4.317 2.428
123 HB3 LEU 15 HB2 LEU 15 7.078 5.278 2.551
124 HG LEU 15 HG LEU 15 5.190 5.423 0.084
125 HD11 LEU 15 HD11 LEU 15 5.552 7.304 2.484
126 HD12 LEU 15 HD12 LEU 15 4.144 6.251 2.162
127 HD13 LEU 15 HD13 LEU 15 4.524 7.588 1.047
128 HD21 LEU 15 HD21 LEU 15 7.494 6.001 -0.591
129 HD22 LEU 15 HD22 LEU 15 7.667 7.109 0.797
130 HD23 LEU 15 HD23 LEU 15 6.495 7.459 -0.506
131 H ASN 16 H ASN 16 7.847 1.203 1.096
132 HA ASN 16 HA ASN 16 9.938 1.219 3.236
133 HB2 ASN 16 HB2 ASN 16 7.509 0.371 3.878
134 HB3 ASN 16 HB3 ASN 16 7.819 -0.990 2.844
135 HD21 ASN 16 HD21 ASN 16 9.703 -0.847 6.524
136 HD22 ASN 16 HD22 ASN 16 8.933 0.648 5.789
137 H GLU 17 H GLU 17 11.347 1.441 1.254
138 HA GLU 17 HA GLU 17 12.141 0.841 -0.951
139 HB2 GLU 17 HB2 GLU 17 13.007 -1.000 1.215
140 HB3 GLU 17 HB3 GLU 17 13.864 -0.911 -0.335
141 HG2 GLU 17 HG2 GLU 17 14.020 1.701 0.228
142 HG3 GLU 17 HG3 GLU 17 13.569 1.251 1.855
143 HE2 GLU 17 HE2 GLU 17 14.809 -0.113 2.970
144 H HIS 18 H HIS 18 9.817 0.295 -1.661
145 HA HIS 18 HA HIS 18 8.270 -1.002 -2.758
146 HB2 HIS 18 HB2 HIS 18 10.365 -0.903 -4.232
147 HB3 HIS 18 HB3 HIS 18 10.640 -2.597 -3.845
148 HD2 HIS 18 HD2 HIS 18 10.322 -2.403 -6.654
149 HE1 HIS 18 HE2 HIS 18 6.168 -2.703 -6.529
150 HE2 HIS 18 HE3 HIS 18 8.157 -2.898 -8.153
151 H ALA 19 H ALA 19 8.437 -1.750 -0.064
152 HA ALA 19 HA ALA 19 7.367 -3.252 1.325
153 HB1 ALA 19 HB1 ALA 19 6.014 -5.159 0.599
154 HB2 ALA 19 HB2 ALA 19 6.644 -5.047 -1.059
155 HB3 ALA 19 HB3 ALA 19 5.652 -3.730 -0.391
156 H HIS 20 H HIS 20 9.316 -3.579 2.361
157 HA HIS 20 HA HIS 20 11.204 -5.662 1.597
158 HB2 HIS 20 HB3 HIS 20 11.732 -3.474 2.839
159 HB3 HIS 20 HB2 HIS 20 11.095 -4.215 4.295
160 HD2 HIS 20 HD2 HIS 20 13.768 -3.496 4.837
161 HE1 HIS 20 HE2 HIS 20 15.386 -7.005 3.282
162 HE2 HIS 20 HE3 HIS 20 15.977 -5.006 4.792
163 HXT HIS 20 HXT HIS 20 9.846 -8.492 3.330