Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
629505 | 6f7n RC | 34214 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 H1 ACE 1 H1 ACE 1 -1.082 -0.689 -2.408
2 H2 ACE 1 H2 ACE 1 -0.137 0.028 -3.736
3 H3 ACE 1 H3 ACE 1 0.648 -1.074 -2.579
4 H LEU 2 H LEU 2 -0.191 2.107 -3.330
5 HA LEU 2 HA LEU 2 1.470 3.301 -1.474
6 HB2 LEU 2 HB2 LEU 2 -0.669 4.184 -3.276
7 HB3 LEU 2 HB3 LEU 2 -0.401 5.241 -1.890
8 HG LEU 2 HG LEU 2 2.102 5.112 -2.658
9 HD11 LEU 2 HD11 LEU 2 0.642 3.863 -4.864
10 HD12 LEU 2 HD12 LEU 2 2.355 3.801 -4.454
11 HD13 LEU 2 HD13 LEU 2 1.713 5.177 -5.352
12 HD21 LEU 2 HD21 LEU 2 0.430 6.747 -4.487
13 HD22 LEU 2 HD22 LEU 2 1.831 7.204 -3.518
14 HD23 LEU 2 HD23 LEU 2 0.255 7.011 -2.751
15 HA PRO 3 HA PRO 3 -0.602 3.420 2.391
16 HB2 PRO 3 HB2 PRO 3 -0.022 5.914 3.295
17 HB3 PRO 3 HB3 PRO 3 1.180 4.620 3.207
18 HG2 PRO 3 HG2 PRO 3 0.691 6.883 1.310
19 HG3 PRO 3 HG3 PRO 3 2.230 6.238 1.907
20 HD2 PRO 3 HD2 PRO 3 1.241 5.618 -0.535
21 HD3 PRO 3 HD3 PRO 3 2.216 4.481 0.416
22 H GLY 4 H GLY 4 -2.793 3.295 1.940
23 HA2 GLY 4 HA2 GLY 4 -4.496 5.271 2.733
24 HA3 GLY 4 HA3 GLY 4 -4.280 5.581 1.016
25 H HIS 5 H HIS 5 -4.569 2.554 2.869
26 HA HIS 5 HA HIS 5 -6.579 1.647 0.951
27 HB2 HIS 5 HB2 HIS 5 -4.501 0.375 2.461
28 HB3 HIS 5 HB3 HIS 5 -6.045 -0.362 2.881
29 HD1 HIS 5 HD1 HIS 5 -4.074 0.500 -0.256
30 HD2 HIS 5 HD2 HIS 5 -6.840 -2.270 1.133
31 HE1 HIS 5 HE1 HIS 5 -4.350 -1.168 -2.118
32 HN MK8 6 HNA MK8 6 -6.352 2.842 4.252
33 HB MK8 6 HB MK8 6 -7.029 3.329 6.603
34 HBA MK8 6 HBA MK8 6 -7.655 4.626 5.624
35 HD MK8 6 HD MK8 6 -10.081 5.528 8.206
36 HDA MK8 6 HDA MK8 6 -8.575 6.041 7.485
37 HE MK8 6 HE MK8 6 -9.593 6.471 5.408
38 HG MK8 6 HG MK8 6 -9.925 3.360 7.015
39 HGA MK8 6 HGA MK8 6 -8.629 3.609 8.160
40 HB1 MK8 6 HB1 MK8 6 -9.622 1.389 6.342
41 HB1A MK8 6 HB1A MK8 6 -8.930 0.496 5.025
42 HB1B MK8 6 HB1B MK8 6 -7.910 0.968 6.372
43 H LYS 7 H LYS 7 -8.210 4.499 3.353
44 HA LYS 7 HA LYS 7 -10.949 5.196 3.026
45 HB2 LYS 7 HB2 LYS 7 -8.362 6.131 2.046
46 HB3 LYS 7 HB3 LYS 7 -9.626 6.238 0.829
47 HG2 LYS 7 HG2 LYS 7 -10.712 7.890 1.906
48 HG3 LYS 7 HG3 LYS 7 -10.349 7.233 3.504
49 HD2 LYS 7 HD2 LYS 7 -8.610 8.606 3.748
50 HD3 LYS 7 HD3 LYS 7 -7.945 8.135 2.181
51 HE2 LYS 7 HE2 LYS 7 -8.331 10.420 1.949
52 HE3 LYS 7 HE3 LYS 7 -9.740 9.684 1.188
53 HZ1 LYS 7 HZ1 LYS 7 -10.762 9.940 3.535
54 HZ2 LYS 7 HZ2 LYS 7 -10.680 11.287 2.517
55 HZ3 LYS 7 HZ3 LYS 7 -9.551 11.098 3.760
56 H ARG 8 H ARG 8 -8.792 2.992 1.428
57 HA ARG 8 HA ARG 8 -10.309 2.693 -0.966
58 HB2 ARG 8 HB2 ARG 8 -7.842 2.076 -0.537
59 HB3 ARG 8 HB3 ARG 8 -8.477 0.595 0.171
60 HG2 ARG 8 HG2 ARG 8 -9.791 0.739 -2.238
61 HG3 ARG 8 HG3 ARG 8 -8.183 1.357 -2.618
62 HD2 ARG 8 HD2 ARG 8 -7.168 -0.632 -2.193
63 HD3 ARG 8 HD3 ARG 8 -8.328 -1.080 -0.943
64 HE ARG 8 HE ARG 8 -8.444 -1.758 -3.711
65 HH11 ARG 8 HH11 ARG 8 -11.750 -1.984 -1.465
66 HH12 ARG 8 HH12 ARG 8 -10.392 -1.064 -0.910
67 HH21 ARG 8 HH21 ARG 8 -11.656 -3.070 -3.481
68 HH22 ARG 8 HH22 ARG 8 -10.226 -2.972 -4.454
69 H ILE 9 H ILE 9 -10.286 1.094 2.163
70 HA ILE 9 HA ILE 9 -12.248 -0.871 1.295
71 HB ILE 9 HB ILE 9 -11.023 -0.427 4.021
72 HG12 ILE 9 HG12 ILE 9 -9.400 -1.131 2.292
73 HG13 ILE 9 HG13 ILE 9 -9.649 -2.374 3.514
74 HG21 ILE 9 HG21 ILE 9 -11.891 -2.726 4.466
75 HG22 ILE 9 HG22 ILE 9 -13.142 -1.498 4.276
76 HG23 ILE 9 HG23 ILE 9 -12.797 -2.616 2.956
77 HD11 ILE 9 HD11 ILE 9 -10.960 -2.340 0.806
78 HD12 ILE 9 HD12 ILE 9 -9.524 -3.272 1.231
79 HD13 ILE 9 HD13 ILE 9 -11.064 -3.618 2.017
80 HN MK8 10 HNA MK8 10 -12.098 1.945 3.564
81 HB MK8 10 HB MK8 10 -12.898 4.226 3.908
82 HBA MK8 10 HBA MK8 10 -14.452 4.461 4.673
83 HD MK8 10 HD MK8 10 -13.383 5.569 6.772
84 HDA MK8 10 HDA MK8 10 -12.124 4.712 7.625
85 HE MK8 10 HE MK8 10 -11.887 6.118 4.888
86 HG MK8 10 HG MK8 10 -13.738 3.180 6.679
87 HGA MK8 10 HGA MK8 10 -12.171 2.876 5.980
88 HB1 MK8 10 HB1 MK8 10 -15.732 2.312 5.424
89 HB1A MK8 10 HB1A MK8 10 -15.593 0.866 4.434
90 HB1B MK8 10 HB1B MK8 10 -14.396 1.178 5.686
91 H TYR 11 H TYR 11 -13.392 3.140 1.624
92 HA TYR 11 HA TYR 11 -15.578 4.269 0.386
93 HB2 TYR 11 HB2 TYR 11 -13.409 4.482 -0.608
94 HB3 TYR 11 HB3 TYR 11 -13.260 2.739 -0.804
95 HD1 TYR 11 HD1 TYR 11 -15.627 5.463 -1.801
96 HD2 TYR 11 HD2 TYR 11 -13.560 1.922 -2.933
97 HE1 TYR 11 HE1 TYR 11 -16.569 5.645 -4.065
98 HE2 TYR 11 HE2 TYR 11 -14.494 2.094 -5.202
99 HH TYR 11 HH TYR 11 -16.279 4.902 -6.246
100 H SER 12 H SER 12 -14.721 0.876 0.675
101 HA SER 12 HA SER 12 -16.475 -0.207 -1.209
102 HB2 SER 12 HB2 SER 12 -14.621 -1.335 0.255
103 HB3 SER 12 HB3 SER 12 -15.943 -1.612 1.390
104 HG SER 12 HG SER 12 -16.147 -3.339 0.162
105 H LEU 13 H LEU 13 -16.982 0.545 2.220
106 HA LEU 13 HA LEU 13 -19.770 -0.246 2.065
107 HB2 LEU 13 HB2 LEU 13 -18.577 -0.783 4.080
108 HB3 LEU 13 HB3 LEU 13 -18.100 0.900 4.295
109 HG LEU 13 HG LEU 13 -20.365 1.526 4.822
110 HD11 LEU 13 HD11 LEU 13 -20.962 -1.112 3.685
111 HD12 LEU 13 HD12 LEU 13 -21.941 0.354 3.738
112 HD13 LEU 13 HD13 LEU 13 -21.867 -0.707 5.144
113 HD21 LEU 13 HD21 LEU 13 -20.734 -0.128 6.795
114 HD22 LEU 13 HD22 LEU 13 -19.301 0.901 6.773
115 HD23 LEU 13 HD23 LEU 13 -19.179 -0.792 6.290
116 H LEU 14 H LEU 14 -18.279 2.696 3.408
117 HA LEU 14 HA LEU 14 -18.925 4.876 3.369
118 HB2 LEU 14 HB2 LEU 14 -18.293 4.737 1.053
119 HB3 LEU 14 HB3 LEU 14 -19.855 4.038 0.629
120 HG LEU 14 HG LEU 14 -20.526 6.460 1.775
121 HD11 LEU 14 HD11 LEU 14 -18.114 7.069 1.713
122 HD12 LEU 14 HD12 LEU 14 -19.149 8.135 0.763
123 HD13 LEU 14 HD13 LEU 14 -18.167 6.910 -0.043
124 HD21 LEU 14 HD21 LEU 14 -20.081 6.311 -1.159
125 HD22 LEU 14 HD22 LEU 14 -21.485 6.876 -0.253
126 HD23 LEU 14 HD23 LEU 14 -21.183 5.148 -0.422
127 HN1 NH2 15 HN1 NH2 15 -20.466 4.366 5.083
128 HN2 NH2 15 HN2 NH2 15 -22.164 4.504 4.770
Start of MODEL 2
1 H1 ACE 1 H1 ACE 1 -4.349 13.246 5.619
2 H2 ACE 1 H2 ACE 1 -2.745 12.731 6.192
3 H3 ACE 1 H3 ACE 1 -2.946 14.324 5.423
4 H LEU 2 H LEU 2 -1.917 11.252 4.978
5 HA LEU 2 HA LEU 2 -1.890 11.589 2.082
6 HB2 LEU 2 HB2 LEU 2 -0.243 10.199 4.074
7 HB3 LEU 2 HB3 LEU 2 -0.478 9.311 2.570
8 HG LEU 2 HG LEU 2 0.252 11.658 1.538
9 HD11 LEU 2 HD11 LEU 2 1.925 11.585 4.022
10 HD12 LEU 2 HD12 LEU 2 0.444 12.536 3.944
11 HD13 LEU 2 HD13 LEU 2 1.766 12.870 2.825
12 HD21 LEU 2 HD21 LEU 2 2.599 10.756 1.549
13 HD22 LEU 2 HD22 LEU 2 1.362 9.634 0.984
14 HD23 LEU 2 HD23 LEU 2 2.024 9.473 2.612
15 HA PRO 3 HA PRO 3 -4.826 8.470 1.130
16 HB2 PRO 3 HB2 PRO 3 -3.695 7.229 -1.004
17 HB3 PRO 3 HB3 PRO 3 -4.379 8.857 -1.091
18 HG2 PRO 3 HG2 PRO 3 -1.521 8.016 -0.797
19 HG3 PRO 3 HG3 PRO 3 -2.213 9.288 -1.820
20 HD2 PRO 3 HD2 PRO 3 -1.001 9.819 0.541
21 HD3 PRO 3 HD3 PRO 3 -2.351 10.791 -0.079
22 H GLY 4 H GLY 4 -5.071 6.061 0.694
23 HA2 GLY 4 HA2 GLY 4 -3.064 4.208 1.334
24 HA3 GLY 4 HA3 GLY 4 -3.932 4.603 2.811
25 H HIS 5 H HIS 5 -4.674 2.447 2.960
26 HA HIS 5 HA HIS 5 -6.636 1.654 0.918
27 HB2 HIS 5 HB2 HIS 5 -4.586 0.207 2.190
28 HB3 HIS 5 HB3 HIS 5 -6.093 -0.405 2.863
29 HD1 HIS 5 HD1 HIS 5 -4.338 0.026 -0.454
30 HD2 HIS 5 HD2 HIS 5 -7.519 -2.066 1.208
31 HE1 HIS 5 HE1 HIS 5 -5.072 -1.599 -2.227
32 HN MK8 6 HNA MK8 6 -6.319 2.724 4.239
33 HB MK8 6 HB MK8 6 -6.974 3.209 6.648
34 HBA MK8 6 HBA MK8 6 -7.493 4.539 5.640
35 HD MK8 6 HD MK8 6 -8.443 5.941 7.821
36 HDA MK8 6 HDA MK8 6 -9.352 5.913 6.322
37 HE MK8 6 HE MK8 6 -10.418 5.758 9.159
38 HG MK8 6 HG MK8 6 -9.889 3.455 6.887
39 HGA MK8 6 HGA MK8 6 -8.668 3.536 8.131
40 HB1 MK8 6 HB1 MK8 6 -9.102 0.551 5.003
41 HB1A MK8 6 HB1A MK8 6 -7.864 0.814 6.224
42 HB1B MK8 6 HB1B MK8 6 -9.510 1.397 6.461
43 H LYS 7 H LYS 7 -8.127 4.455 3.389
44 HA LYS 7 HA LYS 7 -10.841 5.270 3.115
45 HB2 LYS 7 HB2 LYS 7 -8.869 6.770 2.796
46 HB3 LYS 7 HB3 LYS 7 -8.506 5.910 1.306
47 HG2 LYS 7 HG2 LYS 7 -9.858 7.268 0.206
48 HG3 LYS 7 HG3 LYS 7 -11.216 6.700 1.180
49 HD2 LYS 7 HD2 LYS 7 -10.836 8.404 2.819
50 HD3 LYS 7 HD3 LYS 7 -9.326 8.887 2.039
51 HE2 LYS 7 HE2 LYS 7 -10.392 10.009 0.366
52 HE3 LYS 7 HE3 LYS 7 -11.799 8.950 0.402
53 HZ1 LYS 7 HZ1 LYS 7 -11.168 10.984 2.470
54 HZ2 LYS 7 HZ2 LYS 7 -12.562 10.030 2.391
55 HZ3 LYS 7 HZ3 LYS 7 -12.274 11.205 1.209
56 H ARG 8 H ARG 8 -8.772 3.043 1.414
57 HA ARG 8 HA ARG 8 -10.340 2.833 -0.947
58 HB2 ARG 8 HB2 ARG 8 -7.963 2.147 -0.816
59 HB3 ARG 8 HB3 ARG 8 -8.423 0.823 0.245
60 HG2 ARG 8 HG2 ARG 8 -8.885 -0.468 -1.490
61 HG3 ARG 8 HG3 ARG 8 -10.006 0.733 -2.137
62 HD2 ARG 8 HD2 ARG 8 -8.376 1.735 -3.449
63 HD3 ARG 8 HD3 ARG 8 -7.056 1.092 -2.472
64 HE ARG 8 HE ARG 8 -7.075 -0.798 -3.759
65 HH11 ARG 8 HH11 ARG 8 -10.569 -0.060 -5.571
66 HH12 ARG 8 HH12 ARG 8 -10.040 0.954 -4.268
67 HH21 ARG 8 HH21 ARG 8 -9.271 -1.819 -6.254
68 HH22 ARG 8 HH22 ARG 8 -7.759 -2.140 -5.474
69 H ILE 9 H ILE 9 -10.336 1.169 2.149
70 HA ILE 9 HA ILE 9 -12.381 -0.704 1.274
71 HB ILE 9 HB ILE 9 -11.124 -0.336 3.996
72 HG12 ILE 9 HG12 ILE 9 -10.634 -2.581 2.046
73 HG13 ILE 9 HG13 ILE 9 -9.661 -1.115 2.036
74 HG21 ILE 9 HG21 ILE 9 -12.996 -2.433 2.918
75 HG22 ILE 9 HG22 ILE 9 -12.069 -2.619 4.406
76 HG23 ILE 9 HG23 ILE 9 -13.269 -1.335 4.271
77 HD11 ILE 9 HD11 ILE 9 -9.071 -1.556 4.400
78 HD12 ILE 9 HD12 ILE 9 -9.939 -3.088 4.287
79 HD13 ILE 9 HD13 ILE 9 -8.519 -2.802 3.282
80 HN MK8 10 HNA MK8 10 -12.083 2.030 3.611
81 HB MK8 10 HB MK8 10 -12.769 4.358 3.756
82 HBA MK8 10 HBA MK8 10 -14.324 4.761 4.432
83 HD MK8 10 HD MK8 10 -11.334 5.425 5.485
84 HDA MK8 10 HDA MK8 10 -12.856 6.199 5.875
85 HE MK8 10 HE MK8 10 -12.624 5.679 8.293
86 HG MK8 10 HG MK8 10 -13.760 3.952 6.625
87 HGA MK8 10 HGA MK8 10 -12.272 3.200 6.072
88 HB1 MK8 10 HB1 MK8 10 -14.243 1.622 5.883
89 HB1A MK8 10 HB1A MK8 10 -15.662 2.610 5.492
90 HB1B MK8 10 HB1B MK8 10 -15.405 1.057 4.696
91 H TYR 11 H TYR 11 -13.387 3.348 1.689
92 HA TYR 11 HA TYR 11 -15.561 4.543 0.490
93 HB2 TYR 11 HB2 TYR 11 -13.370 4.715 -0.496
94 HB3 TYR 11 HB3 TYR 11 -13.304 2.979 -0.771
95 HD1 TYR 11 HD1 TYR 11 -13.628 2.297 -2.944
96 HD2 TYR 11 HD2 TYR 11 -15.590 5.825 -1.602
97 HE1 TYR 11 HE1 TYR 11 -14.580 2.613 -5.189
98 HE2 TYR 11 HE2 TYR 11 -16.549 6.152 -3.843
99 HH TYR 11 HH TYR 11 -15.504 4.997 -6.475
100 H SER 12 H SER 12 -14.779 1.134 0.737
101 HA SER 12 HA SER 12 -16.635 0.167 -1.153
102 HB2 SER 12 HB2 SER 12 -14.677 -1.053 0.067
103 HB3 SER 12 HB3 SER 12 -15.889 -1.397 1.300
104 HG SER 12 HG SER 12 -15.600 -2.439 -1.230
105 H LEU 13 H LEU 13 -16.871 0.046 2.406
106 HA LEU 13 HA LEU 13 -19.537 -0.697 2.555
107 HB2 LEU 13 HB2 LEU 13 -17.521 0.322 4.349
108 HB3 LEU 13 HB3 LEU 13 -19.106 0.987 4.742
109 HG LEU 13 HG LEU 13 -18.795 -1.963 4.377
110 HD11 LEU 13 HD11 LEU 13 -18.318 -0.638 7.024
111 HD12 LEU 13 HD12 LEU 13 -16.992 -1.040 5.934
112 HD13 LEU 13 HD13 LEU 13 -18.038 -2.316 6.557
113 HD21 LEU 13 HD21 LEU 13 -20.438 -1.346 6.530
114 HD22 LEU 13 HD22 LEU 13 -20.950 -1.807 4.907
115 HD23 LEU 13 HD23 LEU 13 -20.791 -0.103 5.330
116 H LEU 14 H LEU 14 -18.187 2.595 2.774
117 HA LEU 14 HA LEU 14 -20.737 3.858 2.790
118 HB2 LEU 14 HB2 LEU 14 -17.941 4.657 2.851
119 HB3 LEU 14 HB3 LEU 14 -18.940 5.756 1.902
120 HG LEU 14 HG LEU 14 -18.713 6.542 4.189
121 HD11 LEU 14 HD11 LEU 14 -21.172 6.041 2.840
122 HD12 LEU 14 HD12 LEU 14 -20.743 7.380 3.906
123 HD13 LEU 14 HD13 LEU 14 -21.435 5.903 4.578
124 HD21 LEU 14 HD21 LEU 14 -20.074 3.978 5.007
125 HD22 LEU 14 HD22 LEU 14 -19.576 5.296 6.068
126 HD23 LEU 14 HD23 LEU 14 -18.360 4.330 5.233
127 HN1 NH2 15 HN1 NH2 15 -22.007 3.334 1.060
128 HN2 NH2 15 HN2 NH2 15 -21.608 3.709 -0.585
Start of MODEL 3
1 H1 ACE 1 H1 ACE 1 -0.505 1.744 -5.476
2 H2 ACE 1 H2 ACE 1 -1.797 2.957 -5.314
3 H3 ACE 1 H3 ACE 1 -0.273 3.383 -6.128
4 H LEU 2 H LEU 2 -0.959 5.046 -4.278
5 HA LEU 2 HA LEU 2 1.153 5.021 -2.444
6 HB2 LEU 2 HB2 LEU 2 -1.199 6.683 -2.976
7 HB3 LEU 2 HB3 LEU 2 -0.658 6.716 -1.301
8 HG LEU 2 HG LEU 2 1.606 7.376 -2.119
9 HD11 LEU 2 HD11 LEU 2 0.152 7.568 -4.752
10 HD12 LEU 2 HD12 LEU 2 1.531 6.538 -4.367
11 HD13 LEU 2 HD13 LEU 2 1.729 8.289 -4.424
12 HD21 LEU 2 HD21 LEU 2 -0.035 9.504 -3.238
13 HD22 LEU 2 HD22 LEU 2 1.014 9.507 -1.819
14 HD23 LEU 2 HD23 LEU 2 -0.641 8.907 -1.693
15 HA PRO 3 HA PRO 3 -0.215 2.703 1.021
16 HB2 PRO 3 HB2 PRO 3 0.658 4.200 3.113
17 HB3 PRO 3 HB3 PRO 3 1.749 3.282 2.067
18 HG2 PRO 3 HG2 PRO 3 1.074 6.198 2.005
19 HG3 PRO 3 HG3 PRO 3 2.653 5.411 1.825
20 HD2 PRO 3 HD2 PRO 3 1.224 6.309 -0.291
21 HD3 PRO 3 HD3 PRO 3 2.281 4.886 -0.387
22 H GLY 4 H GLY 4 -2.383 2.592 1.274
23 HA2 GLY 4 HA2 GLY 4 -3.718 3.955 3.279
24 HA3 GLY 4 HA3 GLY 4 -4.036 4.851 1.801
25 H HIS 5 H HIS 5 -4.874 2.156 3.700
26 HA HIS 5 HA HIS 5 -6.643 1.163 1.562
27 HB2 HIS 5 HB2 HIS 5 -4.776 -0.243 3.165
28 HB3 HIS 5 HB3 HIS 5 -6.381 -0.738 3.693
29 HD1 HIS 5 HD1 HIS 5 -4.231 -0.640 0.589
30 HD2 HIS 5 HD2 HIS 5 -7.680 -2.470 2.008
31 HE1 HIS 5 HE1 HIS 5 -4.831 -2.371 -1.134
32 HN MK8 6 HNA MK8 6 -6.482 2.535 4.798
33 HB MK8 6 HB MK8 6 -7.277 3.266 7.085
34 HBA MK8 6 HBA MK8 6 -7.674 4.528 5.942
35 HD MK8 6 HD MK8 6 -8.662 6.106 8.000
36 HDA MK8 6 HDA MK8 6 -9.465 6.053 6.441
37 HE MK8 6 HE MK8 6 -10.733 6.137 9.191
38 HG MK8 6 HG MK8 6 -10.195 3.667 7.085
39 HGA MK8 6 HGA MK8 6 -9.063 3.740 8.412
40 HB1 MK8 6 HB1 MK8 6 -9.345 0.517 5.551
41 HB1A MK8 6 HB1A MK8 6 -8.292 0.952 6.888
42 HB1B MK8 6 HB1B MK8 6 -9.947 1.556 6.811
43 H LYS 7 H LYS 7 -8.119 4.271 3.646
44 HA LYS 7 HA LYS 7 -10.759 5.194 3.111
45 HB2 LYS 7 HB2 LYS 7 -8.250 6.161 2.625
46 HB3 LYS 7 HB3 LYS 7 -8.735 5.631 1.021
47 HG2 LYS 7 HG2 LYS 7 -10.865 6.964 1.388
48 HG3 LYS 7 HG3 LYS 7 -10.044 7.677 2.779
49 HD2 LYS 7 HD2 LYS 7 -8.230 8.433 1.302
50 HD3 LYS 7 HD3 LYS 7 -9.081 7.743 -0.082
51 HE2 LYS 7 HE2 LYS 7 -10.355 9.555 -0.273
52 HE3 LYS 7 HE3 LYS 7 -10.834 9.457 1.420
53 HZ1 LYS 7 HZ1 LYS 7 -8.238 10.395 1.409
54 HZ2 LYS 7 HZ2 LYS 7 -9.640 11.273 1.761
55 HZ3 LYS 7 HZ3 LYS 7 -9.029 11.252 0.184
56 H ARG 8 H ARG 8 -8.721 2.705 1.777
57 HA ARG 8 HA ARG 8 -10.149 2.341 -0.654
58 HB2 ARG 8 HB2 ARG 8 -7.787 1.541 -0.091
59 HB3 ARG 8 HB3 ARG 8 -8.557 0.217 0.773
60 HG2 ARG 8 HG2 ARG 8 -9.120 -0.861 -1.116
61 HG3 ARG 8 HG3 ARG 8 -9.496 0.630 -1.981
62 HD2 ARG 8 HD2 ARG 8 -7.357 0.899 -2.725
63 HD3 ARG 8 HD3 ARG 8 -6.652 0.102 -1.319
64 HE ARG 8 HE ARG 8 -6.679 -1.850 -2.492
65 HH11 ARG 8 HH11 ARG 8 -9.360 -0.725 -5.244
66 HH12 ARG 8 HH12 ARG 8 -8.983 0.331 -3.924
67 HH21 ARG 8 HH21 ARG 8 -8.326 -2.763 -5.414
68 HH22 ARG 8 HH22 ARG 8 -7.167 -3.251 -4.226
69 H ILE 9 H ILE 9 -10.435 0.996 2.582
70 HA ILE 9 HA ILE 9 -12.527 -0.845 1.756
71 HB ILE 9 HB ILE 9 -11.441 -0.272 4.516
72 HG12 ILE 9 HG12 ILE 9 -10.893 -2.649 2.732
73 HG13 ILE 9 HG13 ILE 9 -9.825 -1.255 2.842
74 HG21 ILE 9 HG21 ILE 9 -13.441 -1.236 5.020
75 HG22 ILE 9 HG22 ILE 9 -13.546 -2.086 3.480
76 HG23 ILE 9 HG23 ILE 9 -12.491 -2.697 4.754
77 HD11 ILE 9 HD11 ILE 9 -9.730 -3.531 4.394
78 HD12 ILE 9 HD12 ILE 9 -8.906 -2.005 4.716
79 HD13 ILE 9 HD13 ILE 9 -10.475 -2.330 5.448
80 HN MK8 10 HNA MK8 10 -12.228 2.104 3.824
81 HB MK8 10 HB MK8 10 -12.787 4.462 3.742
82 HBA MK8 10 HBA MK8 10 -14.357 4.998 4.282
83 HD MK8 10 HD MK8 10 -11.412 5.587 5.492
84 HDA MK8 10 HDA MK8 10 -12.914 6.461 5.718
85 HE MK8 10 HE MK8 10 -12.875 6.110 8.177
86 HG MK8 10 HG MK8 10 -13.980 4.319 6.560
87 HGA MK8 10 HGA MK8 10 -12.502 3.458 6.160
88 HB1 MK8 10 HB1 MK8 10 -14.574 1.995 5.962
89 HB1A MK8 10 HB1A MK8 10 -15.899 3.020 5.382
90 HB1B MK8 10 HB1B MK8 10 -15.674 1.393 4.735
91 H TYR 11 H TYR 11 -13.318 3.274 1.708
92 HA TYR 11 HA TYR 11 -15.340 4.454 0.255
93 HB2 TYR 11 HB2 TYR 11 -13.086 4.413 -0.590
94 HB3 TYR 11 HB3 TYR 11 -13.104 2.657 -0.694
95 HD1 TYR 11 HD1 TYR 11 -15.213 5.494 -1.931
96 HD2 TYR 11 HD2 TYR 11 -13.286 1.805 -2.821
97 HE1 TYR 11 HE1 TYR 11 -16.009 5.644 -4.253
98 HE2 TYR 11 HE2 TYR 11 -14.078 1.946 -5.146
99 HH TYR 11 HH TYR 11 -15.483 4.795 -6.439
100 H SER 12 H SER 12 -14.776 1.051 0.884
101 HA SER 12 HA SER 12 -16.558 -0.006 -1.026
102 HB2 SER 12 HB2 SER 12 -14.774 -1.229 0.378
103 HB3 SER 12 HB3 SER 12 -16.006 -1.305 1.636
104 HG SER 12 HG SER 12 -16.335 -3.127 0.516
105 H LEU 13 H LEU 13 -17.033 0.305 2.499
106 HA LEU 13 HA LEU 13 -19.742 -0.297 2.539
107 HB2 LEU 13 HB2 LEU 13 -17.846 1.064 4.332
108 HB3 LEU 13 HB3 LEU 13 -19.546 1.450 4.595
109 HG LEU 13 HG LEU 13 -18.882 -1.421 4.399
110 HD11 LEU 13 HD11 LEU 13 -18.405 -0.992 7.042
111 HD12 LEU 13 HD12 LEU 13 -17.565 0.370 6.303
112 HD13 LEU 13 HD13 LEU 13 -17.162 -1.277 5.825
113 HD21 LEU 13 HD21 LEU 13 -20.424 -0.117 6.588
114 HD22 LEU 13 HD22 LEU 13 -20.685 -1.669 5.792
115 HD23 LEU 13 HD23 LEU 13 -21.119 -0.170 4.968
116 H LEU 14 H LEU 14 -18.115 2.738 1.868
117 HA LEU 14 HA LEU 14 -20.504 4.320 1.915
118 HB2 LEU 14 HB2 LEU 14 -18.413 5.385 2.377
119 HB3 LEU 14 HB3 LEU 14 -17.736 4.835 0.846
120 HG LEU 14 HG LEU 14 -19.313 6.317 -0.347
121 HD11 LEU 14 HD11 LEU 14 -20.098 8.146 1.556
122 HD12 LEU 14 HD12 LEU 14 -20.403 6.593 2.334
123 HD13 LEU 14 HD13 LEU 14 -21.132 6.954 0.768
124 HD21 LEU 14 HD21 LEU 14 -18.048 8.247 -0.053
125 HD22 LEU 14 HD22 LEU 14 -16.963 6.968 0.489
126 HD23 LEU 14 HD23 LEU 14 -17.823 7.957 1.671
127 HN1 NH2 15 HN1 NH2 15 -21.967 4.627 0.354
128 HN2 NH2 15 HN2 NH2 15 -21.791 4.154 -1.302
Start of MODEL 4
1 H1 ACE 1 H1 ACE 1 -4.596 13.682 -0.749
2 H2 ACE 1 H2 ACE 1 -4.787 14.904 0.531
3 H3 ACE 1 H3 ACE 1 -3.164 14.313 0.100
4 H LEU 2 H LEU 2 -2.354 12.966 1.467
5 HA LEU 2 HA LEU 2 -2.110 11.238 2.930
6 HB2 LEU 2 HB2 LEU 2 -3.174 12.840 4.408
7 HB3 LEU 2 HB3 LEU 2 -4.766 12.305 3.874
8 HG LEU 2 HG LEU 2 -3.762 9.978 4.813
9 HD11 LEU 2 HD11 LEU 2 -2.796 11.925 6.860
10 HD12 LEU 2 HD12 LEU 2 -1.730 11.432 5.544
11 HD13 LEU 2 HD13 LEU 2 -2.388 10.222 6.645
12 HD21 LEU 2 HD21 LEU 2 -5.253 10.227 6.596
13 HD22 LEU 2 HD22 LEU 2 -5.914 11.260 5.328
14 HD23 LEU 2 HD23 LEU 2 -5.016 11.974 6.671
15 HA PRO 3 HA PRO 3 -4.912 8.502 0.409
16 HB2 PRO 3 HB2 PRO 3 -2.910 6.980 -0.612
17 HB3 PRO 3 HB3 PRO 3 -3.456 8.481 -1.367
18 HG2 PRO 3 HG2 PRO 3 -1.091 8.005 0.407
19 HG3 PRO 3 HG3 PRO 3 -1.202 8.972 -1.075
20 HD2 PRO 3 HD2 PRO 3 -1.260 10.080 1.395
21 HD3 PRO 3 HD3 PRO 3 -2.143 10.771 0.017
22 H GLY 4 H GLY 4 -4.509 5.916 0.290
23 HA2 GLY 4 HA2 GLY 4 -3.274 4.311 1.979
24 HA3 GLY 4 HA3 GLY 4 -4.367 5.113 3.098
25 H HIS 5 H HIS 5 -4.461 2.390 2.787
26 HA HIS 5 HA HIS 5 -6.562 1.714 0.914
27 HB2 HIS 5 HB2 HIS 5 -4.560 0.288 2.367
28 HB3 HIS 5 HB3 HIS 5 -6.131 -0.386 2.787
29 HD1 HIS 5 HD1 HIS 5 -3.649 -0.207 0.056
30 HD2 HIS 5 HD2 HIS 5 -7.555 -1.521 0.587
31 HE1 HIS 5 HE1 HIS 5 -4.158 -1.631 -1.953
32 HN MK8 6 HNA MK8 6 -6.358 2.791 4.241
33 HB MK8 6 HB MK8 6 -7.087 3.331 6.590
34 HBA MK8 6 HBA MK8 6 -7.655 4.616 5.551
35 HD MK8 6 HD MK8 6 -8.603 5.944 7.809
36 HDA MK8 6 HDA MK8 6 -9.474 5.976 6.287
37 HE MK8 6 HE MK8 6 -10.620 5.780 9.076
38 HG MK8 6 HG MK8 6 -10.035 3.507 6.732
39 HGA MK8 6 HGA MK8 6 -8.859 3.522 8.020
40 HB1 MK8 6 HB1 MK8 6 -7.951 0.941 6.293
41 HB1A MK8 6 HB1A MK8 6 -9.647 1.421 6.315
42 HB1B MK8 6 HB1B MK8 6 -9.018 0.518 4.963
43 H LYS 7 H LYS 7 -8.176 4.413 3.225
44 HA LYS 7 HA LYS 7 -10.892 5.206 2.886
45 HB2 LYS 7 HB2 LYS 7 -9.171 6.827 2.493
46 HB3 LYS 7 HB3 LYS 7 -8.387 5.793 1.307
47 HG2 LYS 7 HG2 LYS 7 -9.906 6.284 -0.334
48 HG3 LYS 7 HG3 LYS 7 -11.194 6.651 0.817
49 HD2 LYS 7 HD2 LYS 7 -8.825 8.418 0.887
50 HD3 LYS 7 HD3 LYS 7 -9.850 8.535 -0.547
51 HE2 LYS 7 HE2 LYS 7 -11.527 9.508 0.588
52 HE3 LYS 7 HE3 LYS 7 -11.317 8.461 1.990
53 HZ1 LYS 7 HZ1 LYS 7 -9.244 9.867 2.423
54 HZ2 LYS 7 HZ2 LYS 7 -10.749 10.555 2.766
55 HZ3 LYS 7 HZ3 LYS 7 -9.927 10.984 1.352
56 H ARG 8 H ARG 8 -8.769 2.947 1.275
57 HA ARG 8 HA ARG 8 -10.330 2.596 -1.068
58 HB2 ARG 8 HB2 ARG 8 -8.251 0.871 0.273
59 HB3 ARG 8 HB3 ARG 8 -9.029 0.422 -1.240
60 HG2 ARG 8 HG2 ARG 8 -7.564 3.020 -0.883
61 HG3 ARG 8 HG3 ARG 8 -6.771 1.536 -1.417
62 HD2 ARG 8 HD2 ARG 8 -7.980 1.464 -3.409
63 HD3 ARG 8 HD3 ARG 8 -9.226 2.553 -2.799
64 HE ARG 8 HE ARG 8 -6.702 3.850 -2.919
65 HH11 ARG 8 HH11 ARG 8 -9.095 3.961 -6.127
66 HH12 ARG 8 HH12 ARG 8 -9.358 2.771 -4.896
67 HH21 ARG 8 HH21 ARG 8 -7.381 5.468 -5.918
68 HH22 ARG 8 HH22 ARG 8 -6.347 5.422 -4.532
69 H ILE 9 H ILE 9 -10.321 1.073 2.101
70 HA ILE 9 HA ILE 9 -12.339 -0.860 1.304
71 HB ILE 9 HB ILE 9 -11.108 -0.355 4.017
72 HG12 ILE 9 HG12 ILE 9 -10.556 -2.636 2.118
73 HG13 ILE 9 HG13 ILE 9 -9.581 -1.171 2.154
74 HG21 ILE 9 HG21 ILE 9 -12.744 -1.635 4.804
75 HG22 ILE 9 HG22 ILE 9 -13.357 -1.944 3.181
76 HG23 ILE 9 HG23 ILE 9 -12.085 -2.966 3.853
77 HD11 ILE 9 HD11 ILE 9 -8.355 -2.087 3.744
78 HD12 ILE 9 HD12 ILE 9 -9.763 -2.075 4.805
79 HD13 ILE 9 HD13 ILE 9 -9.423 -3.488 3.807
80 HN MK8 10 HNA MK8 10 -12.105 2.017 3.475
81 HB MK8 10 HB MK8 10 -12.807 4.311 3.615
82 HBA MK8 10 HBA MK8 10 -14.378 4.718 4.250
83 HD MK8 10 HD MK8 10 -11.422 5.411 5.380
84 HDA MK8 10 HDA MK8 10 -12.962 6.176 5.717
85 HE MK8 10 HE MK8 10 -12.798 5.676 8.147
86 HG MK8 10 HG MK8 10 -13.864 3.925 6.463
87 HGA MK8 10 HGA MK8 10 -12.357 3.182 5.951
88 HB1 MK8 10 HB1 MK8 10 -15.503 1.042 4.525
89 HB1A MK8 10 HB1A MK8 10 -14.331 1.569 5.725
90 HB1B MK8 10 HB1B MK8 10 -15.715 2.598 5.324
91 H TYR 11 H TYR 11 -13.399 3.218 1.509
92 HA TYR 11 HA TYR 11 -15.590 4.317 0.249
93 HB2 TYR 11 HB2 TYR 11 -13.372 4.477 -0.709
94 HB3 TYR 11 HB3 TYR 11 -13.311 2.735 -0.956
95 HD1 TYR 11 HD1 TYR 11 -15.337 5.718 -1.924
96 HD2 TYR 11 HD2 TYR 11 -13.884 1.875 -3.031
97 HE1 TYR 11 HE1 TYR 11 -16.290 6.013 -4.173
98 HE2 TYR 11 HE2 TYR 11 -14.831 2.160 -5.283
99 HH TYR 11 HH TYR 11 -15.706 3.672 -6.734
100 H SER 12 H SER 12 -14.749 0.942 0.665
101 HA SER 12 HA SER 12 -16.554 -0.150 -1.206
102 HB2 SER 12 HB2 SER 12 -15.722 -2.128 -0.507
103 HB3 SER 12 HB3 SER 12 -14.618 -1.164 0.473
104 HG SER 12 HG SER 12 -15.524 -2.301 2.018
105 H LEU 13 H LEU 13 -16.866 0.527 2.262
106 HA LEU 13 HA LEU 13 -19.620 -0.351 2.303
107 HB2 LEU 13 HB2 LEU 13 -18.301 -0.762 4.256
108 HB3 LEU 13 HB3 LEU 13 -17.851 0.938 4.370
109 HG LEU 13 HG LEU 13 -20.105 1.533 5.009
110 HD11 LEU 13 HD11 LEU 13 -20.666 -1.247 4.171
111 HD12 LEU 13 HD12 LEU 13 -21.654 0.208 4.028
112 HD13 LEU 13 HD13 LEU 13 -21.551 -0.640 5.572
113 HD21 LEU 13 HD21 LEU 13 -18.514 0.792 6.746
114 HD22 LEU 13 HD22 LEU 13 -19.156 -0.845 6.607
115 HD23 LEU 13 HD23 LEU 13 -20.194 0.465 7.174
116 H LEU 14 H LEU 14 -18.228 2.702 3.490
117 HA LEU 14 HA LEU 14 -19.028 4.833 3.467
118 HB2 LEU 14 HB2 LEU 14 -18.368 4.738 1.163
119 HB3 LEU 14 HB3 LEU 14 -19.864 3.917 0.722
120 HG LEU 14 HG LEU 14 -20.462 6.446 1.945
121 HD11 LEU 14 HD11 LEU 14 -18.157 6.971 1.105
122 HD12 LEU 14 HD12 LEU 14 -19.447 7.962 0.425
123 HD13 LEU 14 HD13 LEU 14 -18.751 6.649 -0.524
124 HD21 LEU 14 HD21 LEU 14 -21.321 6.715 -0.544
125 HD22 LEU 14 HD22 LEU 14 -22.132 5.655 0.610
126 HD23 LEU 14 HD23 LEU 14 -21.016 4.978 -0.578
127 HN1 NH2 15 HN1 NH2 15 -20.551 4.501 5.149
128 HN2 NH2 15 HN2 NH2 15 -22.251 4.438 4.828
Start of MODEL 5
1 H1 ACE 1 H1 ACE 1 -1.896 -0.487 -3.882
2 H2 ACE 1 H2 ACE 1 -2.970 0.562 -4.837
3 H3 ACE 1 H3 ACE 1 -1.306 0.256 -5.388
4 H LEU 2 H LEU 2 -3.357 2.224 -3.587
5 HA LEU 2 HA LEU 2 -1.269 4.103 -3.051
6 HB2 LEU 2 HB2 LEU 2 -4.215 4.002 -2.583
7 HB3 LEU 2 HB3 LEU 2 -3.249 5.226 -1.761
8 HG LEU 2 HG LEU 2 -4.303 6.088 -3.799
9 HD11 LEU 2 HD11 LEU 2 -2.191 7.043 -3.040
10 HD12 LEU 2 HD12 LEU 2 -2.306 7.069 -4.800
11 HD13 LEU 2 HD13 LEU 2 -1.303 5.859 -4.000
12 HD21 LEU 2 HD21 LEU 2 -4.292 3.932 -5.035
13 HD22 LEU 2 HD22 LEU 2 -2.557 4.128 -5.284
14 HD23 LEU 2 HD23 LEU 2 -3.687 5.293 -5.979
15 HA PRO 3 HA PRO 3 -0.142 3.102 1.068
16 HB2 PRO 3 HB2 PRO 3 0.148 5.555 2.197
17 HB3 PRO 3 HB3 PRO 3 1.285 4.902 1.010
18 HG2 PRO 3 HG2 PRO 3 -0.963 6.839 0.614
19 HG3 PRO 3 HG3 PRO 3 0.680 6.880 -0.054
20 HD2 PRO 3 HD2 PRO 3 -1.454 6.026 -1.487
21 HD3 PRO 3 HD3 PRO 3 0.177 5.363 -1.716
22 H GLY 4 H GLY 4 -2.968 5.044 0.519
23 HA2 GLY 4 HA2 GLY 4 -3.876 4.589 3.282
24 HA3 GLY 4 HA3 GLY 4 -4.543 5.781 2.178
25 H HIS 5 H HIS 5 -4.564 2.455 3.170
26 HA HIS 5 HA HIS 5 -6.570 1.759 1.166
27 HB2 HIS 5 HB2 HIS 5 -4.556 0.314 2.549
28 HB3 HIS 5 HB3 HIS 5 -6.109 -0.357 3.039
29 HD1 HIS 5 HD1 HIS 5 -3.925 0.122 0.022
30 HD2 HIS 5 HD2 HIS 5 -7.448 -1.808 1.086
31 HE1 HIS 5 HE1 HIS 5 -4.476 -1.386 -1.912
32 HN MK8 6 HNA MK8 6 -6.373 2.752 4.526
33 HB MK8 6 HB MK8 6 -7.120 3.180 6.909
34 HBA MK8 6 HBA MK8 6 -7.666 4.526 5.939
35 HD MK8 6 HD MK8 6 -8.681 5.775 8.200
36 HDA MK8 6 HDA MK8 6 -9.561 5.826 6.684
37 HE MK8 6 HE MK8 6 -10.677 5.469 9.484
38 HG MK8 6 HG MK8 6 -10.057 3.336 7.059
39 HGA MK8 6 HGA MK8 6 -8.880 3.342 8.348
40 HB1 MK8 6 HB1 MK8 6 -7.986 0.811 6.468
41 HB1A MK8 6 HB1A MK8 6 -9.676 1.310 6.536
42 HB1B MK8 6 HB1B MK8 6 -9.077 0.481 5.131
43 H LYS 7 H LYS 7 -8.179 4.489 3.643
44 HA LYS 7 HA LYS 7 -10.895 5.272 3.298
45 HB2 LYS 7 HB2 LYS 7 -8.395 6.384 2.754
46 HB3 LYS 7 HB3 LYS 7 -9.123 6.152 1.170
47 HG2 LYS 7 HG2 LYS 7 -9.628 8.359 1.984
48 HG3 LYS 7 HG3 LYS 7 -11.108 7.398 1.923
49 HD2 LYS 7 HD2 LYS 7 -9.903 7.055 4.483
50 HD3 LYS 7 HD3 LYS 7 -9.994 8.782 4.132
51 HE2 LYS 7 HE2 LYS 7 -12.437 8.096 3.347
52 HE3 LYS 7 HE3 LYS 7 -12.168 6.793 4.502
53 HZ1 LYS 7 HZ1 LYS 7 -13.089 9.237 5.136
54 HZ2 LYS 7 HZ2 LYS 7 -11.441 9.411 5.472
55 HZ3 LYS 7 HZ3 LYS 7 -12.334 8.186 6.225
56 H ARG 8 H ARG 8 -8.741 3.108 1.622
57 HA ARG 8 HA ARG 8 -10.229 2.924 -0.794
58 HB2 ARG 8 HB2 ARG 8 -7.873 2.270 -0.671
59 HB3 ARG 8 HB3 ARG 8 -8.280 0.975 0.447
60 HG2 ARG 8 HG2 ARG 8 -8.373 -0.329 -1.353
61 HG3 ARG 8 HG3 ARG 8 -9.917 0.457 -1.690
62 HD2 ARG 8 HD2 ARG 8 -9.054 1.180 -3.608
63 HD3 ARG 8 HD3 ARG 8 -7.962 2.199 -2.670
64 HE ARG 8 HE ARG 8 -6.714 -0.207 -2.705
65 HH11 ARG 8 HH11 ARG 8 -6.873 1.370 -6.380
66 HH12 ARG 8 HH12 ARG 8 -8.015 1.869 -5.177
67 HH21 ARG 8 HH21 ARG 8 -5.275 -0.189 -5.870
68 HH22 ARG 8 HH22 ARG 8 -5.204 -0.873 -4.280
69 H ILE 9 H ILE 9 -10.301 1.199 2.268
70 HA ILE 9 HA ILE 9 -12.290 -0.683 1.292
71 HB ILE 9 HB ILE 9 -11.152 -0.356 4.070
72 HG12 ILE 9 HG12 ILE 9 -10.486 -2.460 2.006
73 HG13 ILE 9 HG13 ILE 9 -9.525 -1.005 2.247
74 HG21 ILE 9 HG21 ILE 9 -12.022 -2.916 3.904
75 HG22 ILE 9 HG22 ILE 9 -12.956 -1.589 4.594
76 HG23 ILE 9 HG23 ILE 9 -13.229 -2.086 2.924
77 HD11 ILE 9 HD11 ILE 9 -9.460 -1.824 4.726
78 HD12 ILE 9 HD12 ILE 9 -9.833 -3.386 3.998
79 HD13 ILE 9 HD13 ILE 9 -8.378 -2.516 3.517
80 HN MK8 10 HNA MK8 10 -12.101 2.008 3.684
81 HB MK8 10 HB MK8 10 -12.832 4.310 3.942
82 HBA MK8 10 HBA MK8 10 -14.424 4.653 4.570
83 HD MK8 10 HD MK8 10 -11.512 5.303 5.789
84 HDA MK8 10 HDA MK8 10 -13.072 6.010 6.194
85 HE MK8 10 HE MK8 10 -12.866 5.360 8.576
86 HG MK8 10 HG MK8 10 -13.937 3.718 6.743
87 HGA MK8 10 HGA MK8 10 -12.410 3.030 6.209
88 HB1 MK8 10 HB1 MK8 10 -15.771 2.422 5.452
89 HB1A MK8 10 HB1A MK8 10 -15.411 0.907 4.620
90 HB1B MK8 10 HB1B MK8 10 -14.335 1.473 5.876
91 H TYR 11 H TYR 11 -13.365 3.346 1.752
92 HA TYR 11 HA TYR 11 -15.518 4.534 0.508
93 HB2 TYR 11 HB2 TYR 11 -13.298 4.755 -0.402
94 HB3 TYR 11 HB3 TYR 11 -13.199 3.026 -0.711
95 HD1 TYR 11 HD1 TYR 11 -14.382 2.026 -2.594
96 HD2 TYR 11 HD2 TYR 11 -14.558 6.215 -1.869
97 HE1 TYR 11 HE1 TYR 11 -15.269 2.374 -4.861
98 HE2 TYR 11 HE2 TYR 11 -15.448 6.574 -4.133
99 HH TYR 11 HH TYR 11 -15.279 5.206 -6.416
100 H SER 12 H SER 12 -14.696 1.133 0.715
101 HA SER 12 HA SER 12 -16.490 0.188 -1.251
102 HB2 SER 12 HB2 SER 12 -14.526 -0.986 0.144
103 HB3 SER 12 HB3 SER 12 -15.902 -1.532 1.104
104 HG SER 12 HG SER 12 -15.306 -2.039 -1.600
105 H LEU 13 H LEU 13 -16.782 0.196 2.305
106 HA LEU 13 HA LEU 13 -19.436 -0.689 2.402
107 HB2 LEU 13 HB2 LEU 13 -17.486 0.432 4.240
108 HB3 LEU 13 HB3 LEU 13 -19.129 0.950 4.615
109 HG LEU 13 HG LEU 13 -18.474 -1.027 5.899
110 HD11 LEU 13 HD11 LEU 13 -20.429 -2.308 4.180
111 HD12 LEU 13 HD12 LEU 13 -20.829 -0.625 4.519
112 HD13 LEU 13 HD13 LEU 13 -20.576 -1.757 5.848
113 HD21 LEU 13 HD21 LEU 13 -18.156 -3.175 4.767
114 HD22 LEU 13 HD22 LEU 13 -16.910 -2.012 4.318
115 HD23 LEU 13 HD23 LEU 13 -18.233 -2.361 3.205
116 H LEU 14 H LEU 14 -18.118 2.613 2.484
117 HA LEU 14 HA LEU 14 -20.592 3.938 2.680
118 HB2 LEU 14 HB2 LEU 14 -17.882 4.647 2.525
119 HB3 LEU 14 HB3 LEU 14 -18.676 5.474 1.186
120 HG LEU 14 HG LEU 14 -18.549 6.910 3.140
121 HD11 LEU 14 HD11 LEU 14 -20.691 6.586 1.567
122 HD12 LEU 14 HD12 LEU 14 -20.612 7.786 2.857
123 HD13 LEU 14 HD13 LEU 14 -21.426 6.246 3.134
124 HD21 LEU 14 HD21 LEU 14 -19.248 6.357 5.240
125 HD22 LEU 14 HD22 LEU 14 -18.741 4.766 4.676
126 HD23 LEU 14 HD23 LEU 14 -20.450 5.203 4.660
127 HN1 NH2 15 HN1 NH2 15 -21.870 4.997 1.123
128 HN2 NH2 15 HN2 NH2 15 -21.855 4.533 -0.545
Start of MODEL 6
1 H1 ACE 1 H1 ACE 1 -5.580 14.160 1.149
2 H2 ACE 1 H2 ACE 1 -4.221 15.288 0.934
3 H3 ACE 1 H3 ACE 1 -4.798 14.318 -0.442
4 H LEU 2 H LEU 2 -5.190 12.165 1.737
5 HA LEU 2 HA LEU 2 -2.528 11.019 1.388
6 HB2 LEU 2 HB2 LEU 2 -2.673 12.185 3.620
7 HB3 LEU 2 HB3 LEU 2 -3.901 11.003 4.066
8 HG LEU 2 HG LEU 2 -2.038 9.270 3.463
9 HD11 LEU 2 HD11 LEU 2 0.177 10.392 4.311
10 HD12 LEU 2 HD12 LEU 2 -0.567 11.850 3.656
11 HD13 LEU 2 HD13 LEU 2 -0.281 10.461 2.608
12 HD21 LEU 2 HD21 LEU 2 -1.901 10.938 5.974
13 HD22 LEU 2 HD22 LEU 2 -1.296 9.292 5.776
14 HD23 LEU 2 HD23 LEU 2 -3.028 9.613 5.684
15 HA PRO 3 HA PRO 3 -6.059 8.079 0.616
16 HB2 PRO 3 HB2 PRO 3 -5.176 7.274 -1.821
17 HB3 PRO 3 HB3 PRO 3 -6.215 8.686 -1.595
18 HG2 PRO 3 HG2 PRO 3 -3.248 8.556 -1.975
19 HG3 PRO 3 HG3 PRO 3 -4.421 9.673 -2.696
20 HD2 PRO 3 HD2 PRO 3 -2.869 10.355 -0.585
21 HD3 PRO 3 HD3 PRO 3 -4.508 10.998 -0.812
22 H GLY 4 H GLY 4 -5.968 5.925 1.045
23 HA2 GLY 4 HA2 GLY 4 -3.454 4.482 0.706
24 HA3 GLY 4 HA3 GLY 4 -4.044 4.650 2.354
25 H HIS 5 H HIS 5 -4.959 2.835 3.020
26 HA HIS 5 HA HIS 5 -6.610 1.318 1.106
27 HB2 HIS 5 HB2 HIS 5 -6.097 -0.651 2.666
28 HB3 HIS 5 HB3 HIS 5 -4.786 -0.080 1.636
29 HD1 HIS 5 HD1 HIS 5 -2.830 1.186 2.806
30 HD2 HIS 5 HD2 HIS 5 -5.682 -0.364 5.396
31 HE1 HIS 5 HE1 HIS 5 -1.783 1.279 5.091
32 HN MK8 6 HNA MK8 6 -6.346 2.553 4.467
33 HB MK8 6 HB MK8 6 -7.067 3.043 6.836
34 HBA MK8 6 HBA MK8 6 -7.548 4.395 5.841
35 HD MK8 6 HD MK8 6 -8.502 5.734 8.062
36 HDA MK8 6 HDA MK8 6 -9.353 5.789 6.531
37 HE MK8 6 HE MK8 6 -10.536 5.602 9.313
38 HG MK8 6 HG MK8 6 -9.992 3.335 6.980
39 HGA MK8 6 HGA MK8 6 -8.819 3.325 8.271
40 HB1 MK8 6 HB1 MK8 6 -9.650 1.274 6.530
41 HB1A MK8 6 HB1A MK8 6 -9.136 0.409 5.112
42 HB1B MK8 6 HB1B MK8 6 -7.988 0.705 6.413
43 H LYS 7 H LYS 7 -8.118 4.356 3.585
44 HA LYS 7 HA LYS 7 -10.808 5.226 3.244
45 HB2 LYS 7 HB2 LYS 7 -9.038 6.830 3.004
46 HB3 LYS 7 HB3 LYS 7 -8.261 5.868 1.753
47 HG2 LYS 7 HG2 LYS 7 -11.033 6.724 1.211
48 HG3 LYS 7 HG3 LYS 7 -9.804 7.989 1.239
49 HD2 LYS 7 HD2 LYS 7 -8.504 6.225 -0.263
50 HD3 LYS 7 HD3 LYS 7 -10.152 5.710 -0.634
51 HE2 LYS 7 HE2 LYS 7 -9.787 8.605 -0.715
52 HE3 LYS 7 HE3 LYS 7 -8.783 7.740 -1.877
53 HZ1 LYS 7 HZ1 LYS 7 -10.784 6.624 -2.687
54 HZ2 LYS 7 HZ2 LYS 7 -10.900 8.303 -2.851
55 HZ3 LYS 7 HZ3 LYS 7 -11.732 7.515 -1.606
56 H ARG 8 H ARG 8 -8.740 2.980 1.574
57 HA ARG 8 HA ARG 8 -10.231 2.853 -0.844
58 HB2 ARG 8 HB2 ARG 8 -7.830 2.086 -0.470
59 HB3 ARG 8 HB3 ARG 8 -8.510 0.652 0.290
60 HG2 ARG 8 HG2 ARG 8 -9.392 -0.143 -1.698
61 HG3 ARG 8 HG3 ARG 8 -9.353 1.446 -2.466
62 HD2 ARG 8 HD2 ARG 8 -6.755 0.324 -1.608
63 HD3 ARG 8 HD3 ARG 8 -7.552 -0.480 -2.962
64 HE ARG 8 HE ARG 8 -7.453 2.365 -3.261
65 HH11 ARG 8 HH11 ARG 8 -4.636 0.050 -4.913
66 HH12 ARG 8 HH12 ARG 8 -5.657 -0.590 -3.669
67 HH21 ARG 8 HH21 ARG 8 -4.894 2.217 -5.611
68 HH22 ARG 8 HH22 ARG 8 -6.112 3.219 -4.899
69 H ILE 9 H ILE 9 -10.365 1.130 2.218
70 HA ILE 9 HA ILE 9 -12.423 -0.675 1.242
71 HB ILE 9 HB ILE 9 -11.253 -0.394 4.013
72 HG12 ILE 9 HG12 ILE 9 -10.723 -2.572 1.992
73 HG13 ILE 9 HG13 ILE 9 -9.709 -1.139 2.125
74 HG21 ILE 9 HG21 ILE 9 -12.231 -2.743 4.230
75 HG22 ILE 9 HG22 ILE 9 -13.356 -1.388 4.287
76 HG23 ILE 9 HG23 ILE 9 -13.198 -2.340 2.812
77 HD11 ILE 9 HD11 ILE 9 -10.082 -3.367 4.081
78 HD12 ILE 9 HD12 ILE 9 -8.592 -2.727 3.387
79 HD13 ILE 9 HD13 ILE 9 -9.474 -1.794 4.596
80 HN MK8 10 HNA MK8 10 -12.124 2.002 3.633
81 HB MK8 10 HB MK8 10 -12.733 4.355 3.793
82 HBA MK8 10 HBA MK8 10 -14.289 4.800 4.439
83 HD MK8 10 HD MK8 10 -11.314 5.360 5.597
84 HDA MK8 10 HDA MK8 10 -12.831 6.166 5.942
85 HE MK8 10 HE MK8 10 -12.705 5.611 8.357
86 HG MK8 10 HG MK8 10 -13.808 3.925 6.629
87 HGA MK8 10 HGA MK8 10 -12.322 3.150 6.097
88 HB1 MK8 10 HB1 MK8 10 -14.326 1.661 5.855
89 HB1A MK8 10 HB1A MK8 10 -15.725 2.664 5.428
90 HB1B MK8 10 HB1B MK8 10 -15.450 1.112 4.631
91 H TYR 11 H TYR 11 -13.348 3.384 1.706
92 HA TYR 11 HA TYR 11 -15.454 4.655 0.467
93 HB2 TYR 11 HB2 TYR 11 -13.235 4.792 -0.454
94 HB3 TYR 11 HB3 TYR 11 -13.198 3.057 -0.752
95 HD1 TYR 11 HD1 TYR 11 -15.475 5.911 -1.589
96 HD2 TYR 11 HD2 TYR 11 -13.394 2.464 -2.964
97 HE1 TYR 11 HE1 TYR 11 -16.359 6.290 -3.853
98 HE2 TYR 11 HE2 TYR 11 -14.272 2.833 -5.232
99 HH TYR 11 HH TYR 11 -15.300 4.346 -6.585
100 H SER 12 H SER 12 -14.764 1.223 0.670
101 HA SER 12 HA SER 12 -16.733 0.435 -1.250
102 HB2 SER 12 HB2 SER 12 -14.636 -0.825 0.113
103 HB3 SER 12 HB3 SER 12 -16.098 -1.630 0.685
104 HG SER 12 HG SER 12 -15.683 -2.707 -1.129
105 H LEU 13 H LEU 13 -16.590 0.348 2.306
106 HA LEU 13 HA LEU 13 -19.129 -0.708 2.761
107 HB2 LEU 13 HB2 LEU 13 -17.171 -0.218 4.384
108 HB3 LEU 13 HB3 LEU 13 -17.929 1.363 4.560
109 HG LEU 13 HG LEU 13 -19.383 -1.218 5.101
110 HD11 LEU 13 HD11 LEU 13 -18.018 0.556 7.119
111 HD12 LEU 13 HD12 LEU 13 -17.380 -0.988 6.553
112 HD13 LEU 13 HD13 LEU 13 -18.906 -0.936 7.432
113 HD21 LEU 13 HD21 LEU 13 -19.926 1.691 5.576
114 HD22 LEU 13 HD22 LEU 13 -20.700 0.446 6.557
115 HD23 LEU 13 HD23 LEU 13 -20.952 0.477 4.812
116 H LEU 14 H LEU 14 -18.097 2.668 2.426
117 HA LEU 14 HA LEU 14 -20.608 3.834 2.944
118 HB2 LEU 14 HB2 LEU 14 -18.121 4.796 2.598
119 HB3 LEU 14 HB3 LEU 14 -18.815 5.185 1.025
120 HG LEU 14 HG LEU 14 -20.091 6.032 3.615
121 HD11 LEU 14 HD11 LEU 14 -18.291 7.732 1.909
122 HD12 LEU 14 HD12 LEU 14 -17.733 6.886 3.353
123 HD13 LEU 14 HD13 LEU 14 -18.987 8.118 3.482
124 HD21 LEU 14 HD21 LEU 14 -21.501 6.014 1.602
125 HD22 LEU 14 HD22 LEU 14 -20.343 7.071 0.795
126 HD23 LEU 14 HD23 LEU 14 -21.226 7.647 2.209
127 HN1 NH2 15 HN1 NH2 15 -22.416 3.436 1.843
128 HN2 NH2 15 HN2 NH2 15 -22.548 3.309 0.121
Start of MODEL 7
1 H1 ACE 1 H1 ACE 1 2.235 -0.617 -2.305
2 H2 ACE 1 H2 ACE 1 0.462 -0.602 -2.145
3 H3 ACE 1 H3 ACE 1 1.244 0.308 -3.459
4 H LEU 2 H LEU 2 0.411 2.247 -2.895
5 HA LEU 2 HA LEU 2 1.852 3.700 -0.904
6 HB2 LEU 2 HB2 LEU 2 -0.085 4.291 -3.029
7 HB3 LEU 2 HB3 LEU 2 -0.175 5.363 -1.633
8 HG LEU 2 HG LEU 2 2.432 5.533 -2.037
9 HD11 LEU 2 HD11 LEU 2 1.730 5.424 -4.889
10 HD12 LEU 2 HD12 LEU 2 1.861 3.862 -4.080
11 HD13 LEU 2 HD13 LEU 2 3.225 4.980 -4.065
12 HD21 LEU 2 HD21 LEU 2 0.756 7.361 -2.088
13 HD22 LEU 2 HD22 LEU 2 0.452 6.987 -3.784
14 HD23 LEU 2 HD23 LEU 2 2.044 7.555 -3.278
15 HA PRO 3 HA PRO 3 -0.805 3.480 2.581
16 HB2 PRO 3 HB2 PRO 3 -0.735 6.020 3.535
17 HB3 PRO 3 HB3 PRO 3 0.637 4.911 3.654
18 HG2 PRO 3 HG2 PRO 3 0.139 7.103 1.677
19 HG3 PRO 3 HG3 PRO 3 1.641 6.676 2.520
20 HD2 PRO 3 HD2 PRO 3 1.150 5.949 -0.041
21 HD3 PRO 3 HD3 PRO 3 2.113 4.951 1.067
22 H GLY 4 H GLY 4 -2.710 3.097 1.185
23 HA2 GLY 4 HA2 GLY 4 -4.753 5.050 1.750
24 HA3 GLY 4 HA3 GLY 4 -4.391 4.895 0.038
25 H HIS 5 H HIS 5 -5.032 2.794 2.848
26 HA HIS 5 HA HIS 5 -6.711 1.136 1.080
27 HB2 HIS 5 HB2 HIS 5 -6.220 -0.696 2.803
28 HB3 HIS 5 HB3 HIS 5 -4.906 -0.238 1.725
29 HD1 HIS 5 HD1 HIS 5 -2.761 0.415 2.808
30 HD2 HIS 5 HD2 HIS 5 -5.956 0.506 5.463
31 HE1 HIS 5 HE1 HIS 5 -1.746 0.864 5.065
32 HN MK8 6 HNA MK8 6 -6.424 2.694 4.297
33 HB MK8 6 HB MK8 6 -7.125 3.352 6.645
34 HBA MK8 6 HBA MK8 6 -7.602 4.629 5.552
35 HD MK8 6 HD MK8 6 -8.583 6.173 7.625
36 HDA MK8 6 HDA MK8 6 -9.452 6.065 6.105
37 HE MK8 6 HE MK8 6 -10.596 6.076 8.920
38 HG MK8 6 HG MK8 6 -10.039 3.651 6.813
39 HGA MK8 6 HGA MK8 6 -8.840 3.795 8.073
40 HB1 MK8 6 HB1 MK8 6 -9.771 1.564 6.427
41 HB1A MK8 6 HB1A MK8 6 -9.178 0.587 5.122
42 HB1B MK8 6 HB1B MK8 6 -8.098 1.013 6.436
43 H LYS 7 H LYS 7 -8.153 4.400 3.286
44 HA LYS 7 HA LYS 7 -10.831 5.282 2.880
45 HB2 LYS 7 HB2 LYS 7 -8.344 6.306 2.325
46 HB3 LYS 7 HB3 LYS 7 -8.919 5.852 0.727
47 HG2 LYS 7 HG2 LYS 7 -9.663 8.015 0.887
48 HG3 LYS 7 HG3 LYS 7 -11.078 7.119 1.443
49 HD2 LYS 7 HD2 LYS 7 -10.360 7.487 3.774
50 HD3 LYS 7 HD3 LYS 7 -8.995 8.440 3.185
51 HE2 LYS 7 HE2 LYS 7 -11.368 9.430 1.973
52 HE3 LYS 7 HE3 LYS 7 -11.656 9.283 3.706
53 HZ1 LYS 7 HZ1 LYS 7 -9.818 10.673 4.172
54 HZ2 LYS 7 HZ2 LYS 7 -10.704 11.454 2.962
55 HZ3 LYS 7 HZ3 LYS 7 -9.276 10.636 2.569
56 H ARG 8 H ARG 8 -8.760 2.927 1.343
57 HA ARG 8 HA ARG 8 -10.286 2.607 -1.029
58 HB2 ARG 8 HB2 ARG 8 -7.860 1.853 -0.515
59 HB3 ARG 8 HB3 ARG 8 -8.614 0.427 0.186
60 HG2 ARG 8 HG2 ARG 8 -9.862 0.543 -2.216
61 HG3 ARG 8 HG3 ARG 8 -8.273 1.195 -2.619
62 HD2 ARG 8 HD2 ARG 8 -7.547 -0.904 -2.741
63 HD3 ARG 8 HD3 ARG 8 -7.741 -0.993 -0.992
64 HE ARG 8 HE ARG 8 -10.223 -1.551 -1.985
65 HH11 ARG 8 HH11 ARG 8 -7.599 -4.476 -2.753
66 HH12 ARG 8 HH12 ARG 8 -7.032 -2.871 -2.433
67 HH21 ARG 8 HH21 ARG 8 -9.846 -4.924 -2.738
68 HH22 ARG 8 HH22 ARG 8 -10.982 -3.660 -2.404
69 H ILE 9 H ILE 9 -10.384 1.123 2.157
70 HA ILE 9 HA ILE 9 -12.438 -0.766 1.347
71 HB ILE 9 HB ILE 9 -11.278 -0.241 4.087
72 HG12 ILE 9 HG12 ILE 9 -10.684 -2.531 2.209
73 HG13 ILE 9 HG13 ILE 9 -9.681 -1.090 2.318
74 HG21 ILE 9 HG21 ILE 9 -13.390 -1.244 4.386
75 HG22 ILE 9 HG22 ILE 9 -13.144 -2.347 3.034
76 HG23 ILE 9 HG23 ILE 9 -12.219 -2.557 4.521
77 HD11 ILE 9 HD11 ILE 9 -9.569 -1.665 4.837
78 HD12 ILE 9 HD12 ILE 9 -10.082 -3.269 4.312
79 HD13 ILE 9 HD13 ILE 9 -8.584 -2.574 3.692
80 HN MK8 10 HNA MK8 10 -12.166 2.126 3.484
81 HB MK8 10 HB MK8 10 -12.796 4.449 3.525
82 HBA MK8 10 HBA MK8 10 -14.363 4.927 4.117
83 HD MK8 10 HD MK8 10 -11.413 5.574 5.243
84 HDA MK8 10 HDA MK8 10 -12.927 6.401 5.547
85 HE MK8 10 HE MK8 10 -12.777 5.988 7.997
86 HG MK8 10 HG MK8 10 -13.910 4.218 6.370
87 HGA MK8 10 HGA MK8 10 -12.422 3.402 5.919
88 HB1 MK8 10 HB1 MK8 10 -15.586 1.288 4.500
89 HB1A MK8 10 HB1A MK8 10 -14.429 1.834 5.707
90 HB1B MK8 10 HB1B MK8 10 -15.785 2.876 5.242
91 H TYR 11 H TYR 11 -13.387 3.352 1.476
92 HA TYR 11 HA TYR 11 -15.521 4.484 0.147
93 HB2 TYR 11 HB2 TYR 11 -13.273 4.592 -0.747
94 HB3 TYR 11 HB3 TYR 11 -13.241 2.850 -0.984
95 HD1 TYR 11 HD1 TYR 11 -14.839 5.985 -2.138
96 HD2 TYR 11 HD2 TYR 11 -14.109 1.873 -2.953
97 HE1 TYR 11 HE1 TYR 11 -15.722 6.286 -4.414
98 HE2 TYR 11 HE2 TYR 11 -14.988 2.163 -5.232
99 HH TYR 11 HH TYR 11 -16.296 5.278 -6.314
100 H SER 12 H SER 12 -14.759 1.099 0.621
101 HA SER 12 HA SER 12 -16.562 0.045 -1.289
102 HB2 SER 12 HB2 SER 12 -15.718 -1.354 1.248
103 HB3 SER 12 HB3 SER 12 -16.140 -2.075 -0.305
104 HG SER 12 HG SER 12 -14.188 -1.688 -1.026
105 H LEU 13 H LEU 13 -16.834 0.188 2.268
106 HA LEU 13 HA LEU 13 -19.618 -0.458 2.226
107 HB2 LEU 13 HB2 LEU 13 -17.596 0.231 4.277
108 HB3 LEU 13 HB3 LEU 13 -19.284 0.516 4.694
109 HG LEU 13 HG LEU 13 -18.454 -1.654 5.503
110 HD11 LEU 13 HD11 LEU 13 -20.323 -2.681 3.566
111 HD12 LEU 13 HD12 LEU 13 -20.839 -1.107 4.171
112 HD13 LEU 13 HD13 LEU 13 -20.525 -2.426 5.299
113 HD21 LEU 13 HD21 LEU 13 -17.616 -3.308 4.155
114 HD22 LEU 13 HD22 LEU 13 -16.978 -1.875 3.348
115 HD23 LEU 13 HD23 LEU 13 -18.408 -2.685 2.707
116 H LEU 14 H LEU 14 -18.140 2.412 3.716
117 HA LEU 14 HA LEU 14 -18.887 4.554 3.924
118 HB2 LEU 14 HB2 LEU 14 -18.156 4.693 1.643
119 HB3 LEU 14 HB3 LEU 14 -19.658 3.971 1.070
120 HG LEU 14 HG LEU 14 -20.876 5.985 1.802
121 HD11 LEU 14 HD11 LEU 14 -19.815 7.082 3.466
122 HD12 LEU 14 HD12 LEU 14 -19.120 7.981 2.118
123 HD13 LEU 14 HD13 LEU 14 -18.209 6.669 2.868
124 HD21 LEU 14 HD21 LEU 14 -19.046 5.743 -0.368
125 HD22 LEU 14 HD22 LEU 14 -19.064 7.421 0.174
126 HD23 LEU 14 HD23 LEU 14 -20.570 6.630 -0.296
127 HN1 NH2 15 HN1 NH2 15 -20.471 4.113 5.512
128 HN2 NH2 15 HN2 NH2 15 -22.163 4.131 5.137
Start of MODEL 8
1 H1 ACE 1 H1 ACE 1 1.720 -1.570 4.103
2 H2 ACE 1 H2 ACE 1 2.666 -0.266 4.859
3 H3 ACE 1 H3 ACE 1 0.921 -0.399 5.181
4 H LEU 2 H LEU 2 -0.384 -0.495 3.073
5 HA LEU 2 HA LEU 2 0.565 0.888 0.796
6 HB2 LEU 2 HB2 LEU 2 -1.993 -0.161 1.769
7 HB3 LEU 2 HB3 LEU 2 -2.139 1.251 0.723
8 HG LEU 2 HG LEU 2 -0.416 -0.339 -0.693
9 HD11 LEU 2 HD11 LEU 2 -2.464 -2.335 -0.145
10 HD12 LEU 2 HD12 LEU 2 -1.391 -2.045 1.225
11 HD13 LEU 2 HD13 LEU 2 -0.720 -2.519 -0.335
12 HD21 LEU 2 HD21 LEU 2 -2.618 0.935 -1.259
13 HD22 LEU 2 HD22 LEU 2 -3.369 -0.646 -1.036
14 HD23 LEU 2 HD23 LEU 2 -2.111 -0.431 -2.254
15 HA PRO 3 HA PRO 3 0.181 5.134 1.832
16 HB2 PRO 3 HB2 PRO 3 -0.857 6.201 -0.438
17 HB3 PRO 3 HB3 PRO 3 0.809 5.622 -0.324
18 HG2 PRO 3 HG2 PRO 3 -1.597 4.260 -1.472
19 HG3 PRO 3 HG3 PRO 3 0.055 4.341 -2.111
20 HD2 PRO 3 HD2 PRO 3 -0.892 2.175 -0.792
21 HD3 PRO 3 HD3 PRO 3 0.811 2.669 -0.716
22 H GLY 4 H GLY 4 -2.665 3.417 0.798
23 HA2 GLY 4 HA2 GLY 4 -4.313 4.750 2.691
24 HA3 GLY 4 HA3 GLY 4 -4.645 5.337 1.069
25 H HIS 5 H HIS 5 -5.007 2.733 3.302
26 HA HIS 5 HA HIS 5 -6.604 1.267 1.305
27 HB2 HIS 5 HB2 HIS 5 -6.128 -0.775 2.681
28 HB3 HIS 5 HB3 HIS 5 -4.707 -0.082 1.904
29 HD1 HIS 5 HD1 HIS 5 -3.130 1.381 3.522
30 HD2 HIS 5 HD2 HIS 5 -5.930 -1.058 5.387
31 HE1 HIS 5 HE1 HIS 5 -2.364 1.180 5.909
32 HN MK8 6 HNA MK8 6 -6.392 2.435 4.660
33 HB MK8 6 HB MK8 6 -7.322 2.784 7.231
34 HBA MK8 6 HBA MK8 6 -7.091 4.008 6.014
35 HD MK8 6 HD MK8 6 -10.590 3.000 7.159
36 HDA MK8 6 HDA MK8 6 -9.646 2.920 8.630
37 HE MK8 6 HE MK8 6 -10.864 4.727 9.582
38 HG MK8 6 HG MK8 6 -8.322 4.905 7.906
39 HGA MK8 6 HGA MK8 6 -9.253 5.029 6.436
40 HB1 MK8 6 HB1 MK8 6 -9.591 1.169 6.795
41 HB1A MK8 6 HB1A MK8 6 -9.247 0.351 5.292
42 HB1B MK8 6 HB1B MK8 6 -7.975 0.556 6.489
43 H LYS 7 H LYS 7 -8.181 4.275 3.811
44 HA LYS 7 HA LYS 7 -10.864 5.128 3.419
45 HB2 LYS 7 HB2 LYS 7 -8.826 6.589 3.254
46 HB3 LYS 7 HB3 LYS 7 -8.457 5.805 1.724
47 HG2 LYS 7 HG2 LYS 7 -10.122 6.875 0.612
48 HG3 LYS 7 HG3 LYS 7 -11.159 6.980 2.036
49 HD2 LYS 7 HD2 LYS 7 -9.211 8.587 2.862
50 HD3 LYS 7 HD3 LYS 7 -8.985 8.789 1.122
51 HE2 LYS 7 HE2 LYS 7 -10.761 10.121 0.991
52 HE3 LYS 7 HE3 LYS 7 -11.778 8.924 1.791
53 HZ1 LYS 7 HZ1 LYS 7 -11.880 10.686 3.237
54 HZ2 LYS 7 HZ2 LYS 7 -10.282 11.166 2.963
55 HZ3 LYS 7 HZ3 LYS 7 -10.604 9.802 3.909
56 H ARG 8 H ARG 8 -8.755 2.913 1.767
57 HA ARG 8 HA ARG 8 -10.196 2.819 -0.686
58 HB2 ARG 8 HB2 ARG 8 -7.779 2.049 -0.195
59 HB3 ARG 8 HB3 ARG 8 -8.521 0.564 0.386
60 HG2 ARG 8 HG2 ARG 8 -9.730 0.864 -2.032
61 HG3 ARG 8 HG3 ARG 8 -8.125 1.528 -2.345
62 HD2 ARG 8 HD2 ARG 8 -7.303 -0.619 -1.121
63 HD3 ARG 8 HD3 ARG 8 -8.908 -1.233 -1.514
64 HE ARG 8 HE ARG 8 -6.719 -0.916 -3.303
65 HH11 ARG 8 HH11 ARG 8 -10.438 -1.129 -4.770
66 HH12 ARG 8 HH12 ARG 8 -10.191 -0.759 -3.096
67 HH21 ARG 8 HH21 ARG 8 -8.640 -1.496 -6.142
68 HH22 ARG 8 HH22 ARG 8 -7.031 -1.404 -5.510
69 H ILE 9 H ILE 9 -10.364 1.044 2.344
70 HA ILE 9 HA ILE 9 -12.379 -0.772 1.303
71 HB ILE 9 HB ILE 9 -11.300 -0.515 4.112
72 HG12 ILE 9 HG12 ILE 9 -9.574 -1.142 2.453
73 HG13 ILE 9 HG13 ILE 9 -9.919 -2.449 3.581
74 HG21 ILE 9 HG21 ILE 9 -13.283 -1.635 4.409
75 HG22 ILE 9 HG22 ILE 9 -13.233 -2.369 2.808
76 HG23 ILE 9 HG23 ILE 9 -12.188 -2.981 4.089
77 HD11 ILE 9 HD11 ILE 9 -10.994 -2.226 0.780
78 HD12 ILE 9 HD12 ILE 9 -9.662 -3.258 1.297
79 HD13 ILE 9 HD13 ILE 9 -11.292 -3.549 1.907
80 HN MK8 10 HNA MK8 10 -12.160 1.900 3.703
81 HB MK8 10 HB MK8 10 -12.811 4.207 3.957
82 HBA MK8 10 HBA MK8 10 -14.407 4.626 4.523
83 HD MK8 10 HD MK8 10 -11.455 5.110 5.831
84 HDA MK8 10 HDA MK8 10 -12.950 5.960 6.156
85 HE MK8 10 HE MK8 10 -12.678 5.812 8.490
86 HG MK8 10 HG MK8 10 -14.045 3.748 6.719
87 HGA MK8 10 HGA MK8 10 -12.571 2.919 6.245
88 HB1 MK8 10 HB1 MK8 10 -14.418 1.492 5.917
89 HB1A MK8 10 HB1A MK8 10 -15.868 2.366 5.396
90 HB1B MK8 10 HB1B MK8 10 -15.399 0.828 4.651
91 H TYR 11 H TYR 11 -13.358 3.282 1.796
92 HA TYR 11 HA TYR 11 -15.467 4.539 0.530
93 HB2 TYR 11 HB2 TYR 11 -13.219 4.760 -0.312
94 HB3 TYR 11 HB3 TYR 11 -13.132 3.037 -0.667
95 HD1 TYR 11 HD1 TYR 11 -15.501 5.828 -1.464
96 HD2 TYR 11 HD2 TYR 11 -13.201 2.555 -2.913
97 HE1 TYR 11 HE1 TYR 11 -16.328 6.262 -3.738
98 HE2 TYR 11 HE2 TYR 11 -14.021 2.981 -5.192
99 HH TYR 11 HH TYR 11 -16.646 4.893 -5.874
100 H SER 12 H SER 12 -14.682 1.125 0.670
101 HA SER 12 HA SER 12 -16.484 0.283 -1.355
102 HB2 SER 12 HB2 SER 12 -15.631 -1.438 0.964
103 HB3 SER 12 HB3 SER 12 -15.970 -1.920 -0.699
104 HG SER 12 HG SER 12 -13.971 -1.516 -1.183
105 H LEU 13 H LEU 13 -16.743 0.628 2.149
106 HA LEU 13 HA LEU 13 -19.371 -0.481 2.308
107 HB2 LEU 13 HB2 LEU 13 -17.411 0.684 4.124
108 HB3 LEU 13 HB3 LEU 13 -19.071 1.111 4.537
109 HG LEU 13 HG LEU 13 -18.385 -0.831 5.795
110 HD11 LEU 13 HD11 LEU 13 -20.110 -2.210 3.874
111 HD12 LEU 13 HD12 LEU 13 -20.691 -0.618 4.363
112 HD13 LEU 13 HD13 LEU 13 -20.366 -1.850 5.583
113 HD21 LEU 13 HD21 LEU 13 -18.190 -2.892 3.941
114 HD22 LEU 13 HD22 LEU 13 -16.881 -2.202 4.899
115 HD23 LEU 13 HD23 LEU 13 -17.199 -1.596 3.274
116 H LEU 14 H LEU 14 -18.127 2.849 2.587
117 HA LEU 14 HA LEU 14 -20.731 4.014 2.586
118 HB2 LEU 14 HB2 LEU 14 -17.992 4.899 2.829
119 HB3 LEU 14 HB3 LEU 14 -18.918 5.975 1.784
120 HG LEU 14 HG LEU 14 -20.488 6.422 3.555
121 HD11 LEU 14 HD11 LEU 14 -20.602 4.284 4.631
122 HD12 LEU 14 HD12 LEU 14 -20.108 5.484 5.824
123 HD13 LEU 14 HD13 LEU 14 -18.913 4.390 5.126
124 HD21 LEU 14 HD21 LEU 14 -18.784 7.952 3.731
125 HD22 LEU 14 HD22 LEU 14 -17.577 6.728 4.127
126 HD23 LEU 14 HD23 LEU 14 -18.755 7.229 5.340
127 HN1 NH2 15 HN1 NH2 15 -21.488 5.591 0.951
128 HN2 NH2 15 HN2 NH2 15 -21.219 5.239 -0.724
Start of MODEL 9
1 H1 ACE 1 H1 ACE 1 3.743 8.542 -2.778
2 H2 ACE 1 H2 ACE 1 2.833 7.024 -2.966
3 H3 ACE 1 H3 ACE 1 2.458 8.421 -4.003
4 H LEU 2 H LEU 2 0.459 7.244 -2.693
5 HA LEU 2 HA LEU 2 -0.039 8.741 -0.238
6 HB2 LEU 2 HB2 LEU 2 -0.802 10.149 -2.132
7 HB3 LEU 2 HB3 LEU 2 -1.905 8.858 -2.601
8 HG LEU 2 HG LEU 2 -2.640 9.272 -0.015
9 HD11 LEU 2 HD11 LEU 2 -1.625 11.866 -1.133
10 HD12 LEU 2 HD12 LEU 2 -1.317 11.147 0.448
11 HD13 LEU 2 HD13 LEU 2 -2.910 11.806 0.075
12 HD21 LEU 2 HD21 LEU 2 -4.565 10.440 -0.945
13 HD22 LEU 2 HD22 LEU 2 -4.113 9.070 -1.961
14 HD23 LEU 2 HD23 LEU 2 -3.688 10.711 -2.450
15 HA PRO 3 HA PRO 3 -1.652 4.379 -0.225
16 HB2 PRO 3 HB2 PRO 3 -0.545 3.725 2.167
17 HB3 PRO 3 HB3 PRO 3 0.318 3.563 0.633
18 HG2 PRO 3 HG2 PRO 3 0.484 5.743 2.678
19 HG3 PRO 3 HG3 PRO 3 1.791 4.948 1.782
20 HD2 PRO 3 HD2 PRO 3 0.816 7.377 1.087
21 HD3 PRO 3 HD3 PRO 3 1.441 6.221 -0.107
22 H GLY 4 H GLY 4 -3.414 3.632 0.921
23 HA2 GLY 4 HA2 GLY 4 -4.247 4.557 3.442
24 HA3 GLY 4 HA3 GLY 4 -5.055 5.512 2.208
25 H HIS 5 H HIS 5 -4.272 2.069 2.726
26 HA HIS 5 HA HIS 5 -6.432 1.035 1.302
27 HB2 HIS 5 HB2 HIS 5 -6.082 -1.018 2.767
28 HB3 HIS 5 HB3 HIS 5 -4.678 -0.455 1.868
29 HD1 HIS 5 HD1 HIS 5 -2.608 -0.172 3.200
30 HD2 HIS 5 HD2 HIS 5 -6.014 -0.069 5.579
31 HE1 HIS 5 HE1 HIS 5 -1.772 -0.041 5.568
32 HN MK8 6 HNA MK8 6 -6.257 2.226 4.648
33 HB MK8 6 HB MK8 6 -7.201 2.570 7.216
34 HBA MK8 6 HBA MK8 6 -6.906 3.779 5.999
35 HD MK8 6 HD MK8 6 -10.464 2.941 7.106
36 HDA MK8 6 HDA MK8 6 -9.527 2.790 8.576
37 HE MK8 6 HE MK8 6 -10.655 4.645 9.552
38 HG MK8 6 HG MK8 6 -8.118 4.736 7.870
39 HGA MK8 6 HGA MK8 6 -9.030 4.887 6.389
40 HB1 MK8 6 HB1 MK8 6 -8.005 0.399 6.546
41 HB1A MK8 6 HB1A MK8 6 -9.616 1.067 6.688
42 HB1B MK8 6 HB1B MK8 6 -9.172 0.203 5.245
43 H LYS 7 H LYS 7 -7.927 4.054 3.740
44 HA LYS 7 HA LYS 7 -10.555 5.047 3.323
45 HB2 LYS 7 HB2 LYS 7 -7.953 5.922 2.796
46 HB3 LYS 7 HB3 LYS 7 -8.697 5.752 1.212
47 HG2 LYS 7 HG2 LYS 7 -10.404 7.293 1.740
48 HG3 LYS 7 HG3 LYS 7 -9.999 7.263 3.457
49 HD2 LYS 7 HD2 LYS 7 -9.099 9.279 2.656
50 HD3 LYS 7 HD3 LYS 7 -7.722 8.180 2.766
51 HE2 LYS 7 HE2 LYS 7 -7.748 7.794 0.413
52 HE3 LYS 7 HE3 LYS 7 -9.288 8.633 0.232
53 HZ1 LYS 7 HZ1 LYS 7 -8.105 10.667 1.049
54 HZ2 LYS 7 HZ2 LYS 7 -7.612 10.114 -0.472
55 HZ3 LYS 7 HZ3 LYS 7 -6.650 9.817 0.888
56 H ARG 8 H ARG 8 -8.574 2.681 1.710
57 HA ARG 8 HA ARG 8 -10.021 2.598 -0.732
58 HB2 ARG 8 HB2 ARG 8 -7.664 1.662 -0.165
59 HB3 ARG 8 HB3 ARG 8 -8.539 0.244 0.395
60 HG2 ARG 8 HG2 ARG 8 -9.630 0.182 -1.887
61 HG3 ARG 8 HG3 ARG 8 -8.430 1.377 -2.380
62 HD2 ARG 8 HD2 ARG 8 -6.657 -0.103 -2.103
63 HD3 ARG 8 HD3 ARG 8 -7.588 -1.167 -1.049
64 HE ARG 8 HE ARG 8 -8.293 -2.286 -2.904
65 HH11 ARG 8 HH11 ARG 8 -7.416 0.579 -5.558
66 HH12 ARG 8 HH12 ARG 8 -7.221 0.883 -3.864
67 HH21 ARG 8 HH21 ARG 8 -8.175 -1.460 -6.279
68 HH22 ARG 8 HH22 ARG 8 -8.554 -2.700 -5.131
69 H ILE 9 H ILE 9 -10.318 0.919 2.345
70 HA ILE 9 HA ILE 9 -12.454 -0.778 1.350
71 HB ILE 9 HB ILE 9 -11.343 -0.504 4.146
72 HG12 ILE 9 HG12 ILE 9 -10.885 -2.743 2.173
73 HG13 ILE 9 HG13 ILE 9 -9.789 -1.375 2.329
74 HG21 ILE 9 HG21 ILE 9 -12.457 -2.890 4.207
75 HG22 ILE 9 HG22 ILE 9 -13.393 -1.435 4.542
76 HG23 ILE 9 HG23 ILE 9 -13.480 -2.193 2.952
77 HD11 ILE 9 HD11 ILE 9 -8.973 -2.083 4.322
78 HD12 ILE 9 HD12 ILE 9 -10.481 -2.869 4.790
79 HD13 ILE 9 HD13 ILE 9 -9.409 -3.642 3.624
80 HN MK8 10 HNA MK8 10 -12.085 1.940 3.711
81 HB MK8 10 HB MK8 10 -12.586 4.284 3.908
82 HBA MK8 10 HBA MK8 10 -14.156 4.813 4.461
83 HD MK8 10 HD MK8 10 -11.208 5.117 5.794
84 HDA MK8 10 HDA MK8 10 -12.654 6.038 6.133
85 HE MK8 10 HE MK8 10 -12.396 5.850 8.462
86 HG MK8 10 HG MK8 10 -13.873 3.892 6.659
87 HGA MK8 10 HGA MK8 10 -12.447 2.979 6.187
88 HB1 MK8 10 HB1 MK8 10 -14.435 1.641 5.827
89 HB1A MK8 10 HB1A MK8 10 -15.744 2.744 5.360
90 HB1B MK8 10 HB1B MK8 10 -15.529 1.196 4.540
91 H TYR 11 H TYR 11 -13.164 3.341 1.728
92 HA TYR 11 HA TYR 11 -15.175 4.690 0.413
93 HB2 TYR 11 HB2 TYR 11 -12.916 4.703 -0.435
94 HB3 TYR 11 HB3 TYR 11 -12.968 2.970 -0.731
95 HD1 TYR 11 HD1 TYR 11 -13.943 2.087 -2.720
96 HD2 TYR 11 HD2 TYR 11 -14.248 6.242 -1.858
97 HE1 TYR 11 HE1 TYR 11 -14.737 2.498 -5.012
98 HE2 TYR 11 HE2 TYR 11 -15.044 6.664 -4.146
99 HH TYR 11 HH TYR 11 -14.632 5.005 -6.572
100 H SER 12 H SER 12 -14.651 1.235 0.687
101 HA SER 12 HA SER 12 -16.553 0.478 -1.295
102 HB2 SER 12 HB2 SER 12 -14.590 -0.858 0.002
103 HB3 SER 12 HB3 SER 12 -15.991 -1.410 0.919
104 HG SER 12 HG SER 12 -16.801 -2.357 -0.847
105 H LEU 13 H LEU 13 -16.657 0.375 2.268
106 HA LEU 13 HA LEU 13 -19.277 -0.451 2.577
107 HB2 LEU 13 HB2 LEU 13 -17.335 0.106 4.287
108 HB3 LEU 13 HB3 LEU 13 -18.222 1.622 4.429
109 HG LEU 13 HG LEU 13 -18.871 0.116 6.200
110 HD11 LEU 13 HD11 LEU 13 -21.240 -0.076 4.438
111 HD12 LEU 13 HD12 LEU 13 -20.567 1.532 4.707
112 HD13 LEU 13 HD13 LEU 13 -21.090 0.554 6.079
113 HD21 LEU 13 HD21 LEU 13 -18.696 -1.848 4.139
114 HD22 LEU 13 HD22 LEU 13 -20.317 -1.887 4.834
115 HD23 LEU 13 HD23 LEU 13 -18.906 -2.077 5.876
116 H LEU 14 H LEU 14 -18.041 2.871 2.316
117 HA LEU 14 HA LEU 14 -20.647 4.048 2.434
118 HB2 LEU 14 HB2 LEU 14 -18.011 4.945 2.618
119 HB3 LEU 14 HB3 LEU 14 -18.658 5.717 1.174
120 HG LEU 14 HG LEU 14 -20.485 5.928 3.414
121 HD11 LEU 14 HD11 LEU 14 -18.274 5.838 4.615
122 HD12 LEU 14 HD12 LEU 14 -19.217 7.308 4.860
123 HD13 LEU 14 HD13 LEU 14 -17.839 7.317 3.759
124 HD21 LEU 14 HD21 LEU 14 -19.173 7.723 1.417
125 HD22 LEU 14 HD22 LEU 14 -20.026 8.414 2.797
126 HD23 LEU 14 HD23 LEU 14 -20.885 7.374 1.660
127 HN1 NH2 15 HN1 NH2 15 -22.103 4.163 0.857
128 HN2 NH2 15 HN2 NH2 15 -21.776 4.075 -0.841
Start of MODEL 10
1 H1 ACE 1 H1 ACE 1 -4.056 6.072 10.512
2 H2 ACE 1 H2 ACE 1 -5.569 5.617 9.690
3 H3 ACE 1 H3 ACE 1 -4.139 4.563 9.571
4 H LEU 2 H LEU 2 -2.218 5.534 8.597
5 HA LEU 2 HA LEU 2 -2.143 7.841 7.088
6 HB2 LEU 2 HB2 LEU 2 -0.228 7.021 6.117
7 HB3 LEU 2 HB3 LEU 2 -0.319 6.076 7.601
8 HG LEU 2 HG LEU 2 -1.629 4.454 5.850
9 HD11 LEU 2 HD11 LEU 2 -1.096 5.960 3.977
10 HD12 LEU 2 HD12 LEU 2 -0.364 4.366 3.794
11 HD13 LEU 2 HD13 LEU 2 0.622 5.734 4.306
12 HD21 LEU 2 HD21 LEU 2 0.379 4.143 7.490
13 HD22 LEU 2 HD22 LEU 2 1.348 4.305 6.026
14 HD23 LEU 2 HD23 LEU 2 0.146 3.019 6.151
15 HA PRO 3 HA PRO 3 -4.778 7.289 3.620
16 HB2 PRO 3 HB2 PRO 3 -3.402 8.614 1.692
17 HB3 PRO 3 HB3 PRO 3 -4.237 9.438 3.015
18 HG2 PRO 3 HG2 PRO 3 -1.332 8.767 2.733
19 HG3 PRO 3 HG3 PRO 3 -2.084 10.262 3.317
20 HD2 PRO 3 HD2 PRO 3 -1.075 8.389 4.991
21 HD3 PRO 3 HD3 PRO 3 -2.475 9.396 5.417
22 H GLY 4 H GLY 4 -4.480 4.973 3.463
23 HA2 GLY 4 HA2 GLY 4 -2.840 4.243 1.119
24 HA3 GLY 4 HA3 GLY 4 -2.835 3.248 2.569
25 H HIS 5 H HIS 5 -4.668 2.011 3.086
26 HA HIS 5 HA HIS 5 -6.602 1.730 0.878
27 HB2 HIS 5 HB2 HIS 5 -4.810 -0.197 1.955
28 HB3 HIS 5 HB3 HIS 5 -6.441 -0.677 2.416
29 HD1 HIS 5 HD1 HIS 5 -4.384 0.076 -0.665
30 HD2 HIS 5 HD2 HIS 5 -7.932 -1.799 0.409
31 HE1 HIS 5 HE1 HIS 5 -5.190 -1.083 -2.747
32 HN MK8 6 HNA MK8 6 -6.255 2.635 4.143
33 HB MK8 6 HB MK8 6 -6.826 3.162 6.543
34 HBA MK8 6 HBA MK8 6 -7.360 4.478 5.536
35 HD MK8 6 HD MK8 6 -9.687 5.637 8.101
36 HDA MK8 6 HDA MK8 6 -8.213 6.040 7.261
37 HE MK8 6 HE MK8 6 -9.379 6.492 5.266
38 HG MK8 6 HG MK8 6 -9.687 3.387 7.018
39 HGA MK8 6 HGA MK8 6 -8.353 3.661 8.107
40 HB1 MK8 6 HB1 MK8 6 -8.940 0.444 5.037
41 HB1A MK8 6 HB1A MK8 6 -7.782 0.828 6.303
42 HB1B MK8 6 HB1B MK8 6 -9.456 1.368 6.418
43 H LYS 7 H LYS 7 -8.074 4.415 3.386
44 HA LYS 7 HA LYS 7 -10.806 5.193 3.159
45 HB2 LYS 7 HB2 LYS 7 -8.764 6.675 2.844
46 HB3 LYS 7 HB3 LYS 7 -8.576 5.928 1.265
47 HG2 LYS 7 HG2 LYS 7 -10.444 6.946 0.405
48 HG3 LYS 7 HG3 LYS 7 -11.198 7.141 1.989
49 HD2 LYS 7 HD2 LYS 7 -10.535 9.280 1.804
50 HD3 LYS 7 HD3 LYS 7 -8.949 8.656 2.263
51 HE2 LYS 7 HE2 LYS 7 -8.285 8.493 -0.038
52 HE3 LYS 7 HE3 LYS 7 -9.909 8.905 -0.584
53 HZ1 LYS 7 HZ1 LYS 7 -8.536 10.808 1.161
54 HZ2 LYS 7 HZ2 LYS 7 -9.615 11.093 -0.110
55 HZ3 LYS 7 HZ3 LYS 7 -8.004 10.694 -0.442
56 H ARG 8 H ARG 8 -8.753 2.988 1.442
57 HA ARG 8 HA ARG 8 -10.323 2.831 -0.934
58 HB2 ARG 8 HB2 ARG 8 -7.914 2.175 -0.772
59 HB3 ARG 8 HB3 ARG 8 -8.404 0.774 0.171
60 HG2 ARG 8 HG2 ARG 8 -8.917 -0.377 -1.654
61 HG3 ARG 8 HG3 ARG 8 -9.889 0.947 -2.298
62 HD2 ARG 8 HD2 ARG 8 -6.912 1.123 -2.392
63 HD3 ARG 8 HD3 ARG 8 -7.760 0.124 -3.572
64 HE ARG 8 HE ARG 8 -8.816 2.786 -3.344
65 HH11 ARG 8 HH11 ARG 8 -6.232 1.824 -6.247
66 HH12 ARG 8 HH12 ARG 8 -6.416 0.781 -4.875
67 HH21 ARG 8 HH21 ARG 8 -7.464 3.749 -6.399
68 HH22 ARG 8 HH22 ARG 8 -8.583 4.166 -5.145
69 H ILE 9 H ILE 9 -10.276 1.114 2.130
70 HA ILE 9 HA ILE 9 -12.309 -0.764 1.229
71 HB ILE 9 HB ILE 9 -11.025 -0.479 3.949
72 HG12 ILE 9 HG12 ILE 9 -10.480 -2.574 1.845
73 HG13 ILE 9 HG13 ILE 9 -9.512 -1.114 2.011
74 HG21 ILE 9 HG21 ILE 9 -12.793 -2.628 2.790
75 HG22 ILE 9 HG22 ILE 9 -11.918 -2.762 4.314
76 HG23 ILE 9 HG23 ILE 9 -13.176 -1.542 4.126
77 HD11 ILE 9 HD11 ILE 9 -8.320 -2.738 3.167
78 HD12 ILE 9 HD12 ILE 9 -9.166 -1.852 4.434
79 HD13 ILE 9 HD13 ILE 9 -9.771 -3.419 3.899
80 HN MK8 10 HNA MK8 10 -12.007 1.942 3.598
81 HB MK8 10 HB MK8 10 -12.740 4.257 3.975
82 HBA MK8 10 HBA MK8 10 -14.261 4.527 4.790
83 HD MK8 10 HD MK8 10 -13.080 5.635 6.860
84 HDA MK8 10 HDA MK8 10 -11.786 4.761 7.642
85 HE MK8 10 HE MK8 10 -11.692 6.166 4.898
86 HG MK8 10 HG MK8 10 -13.507 3.272 6.788
87 HGA MK8 10 HGA MK8 10 -11.976 2.907 6.042
88 HB1 MK8 10 HB1 MK8 10 -15.353 0.863 4.639
89 HB1A MK8 10 HB1A MK8 10 -14.171 1.291 5.855
90 HB1B MK8 10 HB1B MK8 10 -15.573 2.341 5.577
91 H TYR 11 H TYR 11 -13.332 3.248 1.756
92 HA TYR 11 HA TYR 11 -15.514 4.493 0.627
93 HB2 TYR 11 HB2 TYR 11 -13.374 4.679 -0.427
94 HB3 TYR 11 HB3 TYR 11 -13.280 2.939 -0.682
95 HD1 TYR 11 HD1 TYR 11 -15.101 6.002 -1.714
96 HD2 TYR 11 HD2 TYR 11 -14.158 1.956 -2.637
97 HE1 TYR 11 HE1 TYR 11 -16.098 6.284 -3.945
98 HE2 TYR 11 HE2 TYR 11 -15.152 2.229 -4.869
99 HH TYR 11 HH TYR 11 -16.722 3.629 -6.028
100 H SER 12 H SER 12 -14.762 1.066 0.754
101 HA SER 12 HA SER 12 -16.665 0.158 -1.103
102 HB2 SER 12 HB2 SER 12 -14.711 -1.058 0.288
103 HB3 SER 12 HB3 SER 12 -16.096 -1.550 1.261
104 HG SER 12 HG SER 12 -15.720 -3.044 -0.400
105 H LEU 13 H LEU 13 -16.861 0.312 2.455
106 HA LEU 13 HA LEU 13 -19.507 -0.528 2.701
107 HB2 LEU 13 HB2 LEU 13 -17.514 0.760 4.376
108 HB3 LEU 13 HB3 LEU 13 -19.151 1.291 4.754
109 HG LEU 13 HG LEU 13 -18.494 -0.543 6.196
110 HD11 LEU 13 HD11 LEU 13 -20.397 -1.937 5.902
111 HD12 LEU 13 HD12 LEU 13 -20.488 -1.559 4.182
112 HD13 LEU 13 HD13 LEU 13 -20.851 -0.316 5.379
113 HD21 LEU 13 HD21 LEU 13 -17.716 -2.594 5.478
114 HD22 LEU 13 HD22 LEU 13 -16.941 -1.492 4.338
115 HD23 LEU 13 HD23 LEU 13 -18.377 -2.397 3.855
116 H LEU 14 H LEU 14 -18.239 2.803 2.627
117 HA LEU 14 HA LEU 14 -20.683 4.132 2.739
118 HB2 LEU 14 HB2 LEU 14 -18.026 4.845 2.497
119 HB3 LEU 14 HB3 LEU 14 -18.747 5.436 1.002
120 HG LEU 14 HG LEU 14 -18.664 7.158 2.751
121 HD11 LEU 14 HD11 LEU 14 -21.112 7.741 2.690
122 HD12 LEU 14 HD12 LEU 14 -21.376 6.200 1.873
123 HD13 LEU 14 HD13 LEU 14 -20.361 7.431 1.124
124 HD21 LEU 14 HD21 LEU 14 -20.678 5.510 4.259
125 HD22 LEU 14 HD22 LEU 14 -19.881 6.999 4.769
126 HD23 LEU 14 HD23 LEU 14 -18.956 5.503 4.637
127 HN1 NH2 15 HN1 NH2 15 -22.380 3.907 1.438
128 HN2 NH2 15 HN2 NH2 15 -22.328 3.725 -0.283
Start of MODEL 11
1 H1 ACE 1 H1 ACE 1 -0.244 6.767 12.199
2 H2 ACE 1 H2 ACE 1 -1.854 6.010 12.170
3 H3 ACE 1 H3 ACE 1 -0.432 5.061 12.666
4 H LEU 2 H LEU 2 -2.007 6.701 10.007
5 HA LEU 2 HA LEU 2 -2.080 6.249 7.776
6 HB2 LEU 2 HB2 LEU 2 0.087 7.341 7.869
7 HB3 LEU 2 HB3 LEU 2 0.864 5.807 8.255
8 HG LEU 2 HG LEU 2 -0.221 5.124 5.921
9 HD11 LEU 2 HD11 LEU 2 0.257 8.088 5.661
10 HD12 LEU 2 HD12 LEU 2 -1.307 7.279 5.570
11 HD13 LEU 2 HD13 LEU 2 -0.083 6.973 4.338
12 HD21 LEU 2 HD21 LEU 2 2.337 5.945 6.860
13 HD22 LEU 2 HD22 LEU 2 2.117 6.556 5.221
14 HD23 LEU 2 HD23 LEU 2 1.946 4.831 5.549
15 HA PRO 3 HA PRO 3 -2.183 1.663 8.551
16 HB2 PRO 3 HB2 PRO 3 -4.808 1.375 7.924
17 HB3 PRO 3 HB3 PRO 3 -4.248 1.788 9.549
18 HG2 PRO 3 HG2 PRO 3 -5.321 3.577 7.403
19 HG3 PRO 3 HG3 PRO 3 -5.671 3.583 9.141
20 HD2 PRO 3 HD2 PRO 3 -3.940 5.324 7.998
21 HD3 PRO 3 HD3 PRO 3 -3.733 4.720 9.654
22 H GLY 4 H GLY 4 -3.558 3.659 5.970
23 HA2 GLY 4 HA2 GLY 4 -3.217 3.466 3.682
24 HA3 GLY 4 HA3 GLY 4 -2.294 1.999 3.973
25 H HIS 5 H HIS 5 -4.623 2.833 2.141
26 HA HIS 5 HA HIS 5 -6.363 1.767 1.133
27 HB2 HIS 5 HB2 HIS 5 -4.745 -0.301 2.172
28 HB3 HIS 5 HB3 HIS 5 -6.408 -0.733 2.560
29 HD1 HIS 5 HD1 HIS 5 -4.312 0.229 -0.454
30 HD2 HIS 5 HD2 HIS 5 -7.791 -1.836 0.493
31 HE1 HIS 5 HE1 HIS 5 -5.075 -0.826 -2.606
32 HN MK8 6 HNA MK8 6 -6.360 2.682 4.323
33 HB MK8 6 HB MK8 6 -7.358 2.944 6.921
34 HBA MK8 6 HBA MK8 6 -7.023 4.155 5.705
35 HD MK8 6 HD MK8 6 -10.531 3.204 6.881
36 HDA MK8 6 HDA MK8 6 -9.559 3.188 8.334
37 HE MK8 6 HE MK8 6 -10.767 5.015 9.251
38 HG MK8 6 HG MK8 6 -8.266 5.145 7.510
39 HGA MK8 6 HGA MK8 6 -9.219 5.214 6.051
40 HB1 MK8 6 HB1 MK8 6 -9.461 1.392 6.567
41 HB1A MK8 6 HB1A MK8 6 -9.356 0.588 5.024
42 HB1B MK8 6 HB1B MK8 6 -7.940 0.682 6.065
43 H LYS 7 H LYS 7 -8.130 4.480 3.460
44 HA LYS 7 HA LYS 7 -10.831 5.225 2.996
45 HB2 LYS 7 HB2 LYS 7 -8.280 6.305 2.471
46 HB3 LYS 7 HB3 LYS 7 -9.071 6.145 0.909
47 HG2 LYS 7 HG2 LYS 7 -11.033 7.363 1.875
48 HG3 LYS 7 HG3 LYS 7 -10.049 7.670 3.310
49 HD2 LYS 7 HD2 LYS 7 -8.669 9.135 2.216
50 HD3 LYS 7 HD3 LYS 7 -8.916 8.366 0.647
51 HE2 LYS 7 HE2 LYS 7 -10.966 9.431 0.316
52 HE3 LYS 7 HE3 LYS 7 -11.147 9.818 2.026
53 HZ1 LYS 7 HZ1 LYS 7 -10.531 11.719 0.539
54 HZ2 LYS 7 HZ2 LYS 7 -9.018 10.990 0.332
55 HZ3 LYS 7 HZ3 LYS 7 -9.512 11.490 1.872
56 H ARG 8 H ARG 8 -8.784 2.859 1.611
57 HA ARG 8 HA ARG 8 -10.087 2.721 -0.943
58 HB2 ARG 8 HB2 ARG 8 -8.123 0.956 0.501
59 HB3 ARG 8 HB3 ARG 8 -8.848 0.467 -1.025
60 HG2 ARG 8 HG2 ARG 8 -7.224 2.964 -0.581
61 HG3 ARG 8 HG3 ARG 8 -6.644 1.477 -1.332
62 HD2 ARG 8 HD2 ARG 8 -8.961 2.088 -2.726
63 HD3 ARG 8 HD3 ARG 8 -8.187 3.652 -2.468
64 HE ARG 8 HE ARG 8 -6.178 2.028 -3.353
65 HH11 ARG 8 HH11 ARG 8 -8.857 2.811 -6.223
66 HH12 ARG 8 HH12 ARG 8 -9.309 2.957 -4.557
67 HH21 ARG 8 HH21 ARG 8 -6.729 2.172 -6.783
68 HH22 ARG 8 HH22 ARG 8 -5.571 1.834 -5.543
69 H ILE 9 H ILE 9 -10.376 1.071 2.151
70 HA ILE 9 HA ILE 9 -12.434 -0.707 1.092
71 HB ILE 9 HB ILE 9 -11.261 -0.542 3.870
72 HG12 ILE 9 HG12 ILE 9 -10.784 -2.618 1.727
73 HG13 ILE 9 HG13 ILE 9 -9.701 -1.264 2.031
74 HG21 ILE 9 HG21 ILE 9 -13.535 -1.980 2.769
75 HG22 ILE 9 HG22 ILE 9 -12.357 -3.045 3.534
76 HG23 ILE 9 HG23 ILE 9 -13.067 -1.718 4.450
77 HD11 ILE 9 HD11 ILE 9 -8.745 -2.302 3.743
78 HD12 ILE 9 HD12 ILE 9 -10.300 -2.756 4.440
79 HD13 ILE 9 HD13 ILE 9 -9.571 -3.756 3.185
80 HN MK8 10 HNA MK8 10 -12.106 1.994 3.460
81 HB MK8 10 HB MK8 10 -12.755 4.317 3.667
82 HBA MK8 10 HBA MK8 10 -14.345 4.751 4.240
83 HD MK8 10 HD MK8 10 -11.410 5.317 5.496
84 HDA MK8 10 HDA MK8 10 -12.914 6.143 5.825
85 HE MK8 10 HE MK8 10 -12.591 6.079 8.151
86 HG MK8 10 HG MK8 10 -13.959 3.929 6.457
87 HGA MK8 10 HGA MK8 10 -12.480 3.108 5.983
88 HB1 MK8 10 HB1 MK8 10 -15.722 2.583 5.286
89 HB1A MK8 10 HB1A MK8 10 -15.456 1.036 4.478
90 HB1B MK8 10 HB1B MK8 10 -14.323 1.576 5.696
91 H TYR 11 H TYR 11 -13.355 3.259 1.501
92 HA TYR 11 HA TYR 11 -15.454 4.553 0.278
93 HB2 TYR 11 HB2 TYR 11 -13.211 4.507 -0.674
94 HB3 TYR 11 HB3 TYR 11 -13.363 2.787 -1.010
95 HD1 TYR 11 HD1 TYR 11 -14.491 2.007 -2.956
96 HD2 TYR 11 HD2 TYR 11 -14.588 6.140 -1.952
97 HE1 TYR 11 HE1 TYR 11 -15.424 2.518 -5.173
98 HE2 TYR 11 HE2 TYR 11 -15.524 6.663 -4.166
99 HH TYR 11 HH TYR 11 -16.028 5.859 -6.187
100 H SER 12 H SER 12 -14.919 1.118 0.659
101 HA SER 12 HA SER 12 -16.956 0.313 -1.185
102 HB2 SER 12 HB2 SER 12 -14.871 -0.974 0.050
103 HB3 SER 12 HB3 SER 12 -16.261 -1.596 0.940
104 HG SER 12 HG SER 12 -15.415 -2.342 -1.437
105 H LEU 13 H LEU 13 -16.748 0.173 2.374
106 HA LEU 13 HA LEU 13 -19.343 -0.638 2.888
107 HB2 LEU 13 HB2 LEU 13 -17.528 -0.493 4.557
108 HB3 LEU 13 HB3 LEU 13 -17.687 1.263 4.541
109 HG LEU 13 HG LEU 13 -20.203 0.611 5.186
110 HD11 LEU 13 HD11 LEU 13 -19.611 -1.821 5.124
111 HD12 LEU 13 HD12 LEU 13 -20.306 -1.266 6.645
112 HD13 LEU 13 HD13 LEU 13 -18.568 -1.538 6.518
113 HD21 LEU 13 HD21 LEU 13 -17.821 0.872 7.011
114 HD22 LEU 13 HD22 LEU 13 -19.493 0.918 7.569
115 HD23 LEU 13 HD23 LEU 13 -18.901 2.151 6.454
116 H LEU 14 H LEU 14 -18.095 2.694 2.728
117 HA LEU 14 HA LEU 14 -20.583 3.951 3.146
118 HB2 LEU 14 HB2 LEU 14 -17.883 4.740 2.339
119 HB3 LEU 14 HB3 LEU 14 -19.155 5.753 1.661
120 HG LEU 14 HG LEU 14 -18.190 6.647 3.755
121 HD11 LEU 14 HD11 LEU 14 -20.557 6.653 4.964
122 HD12 LEU 14 HD12 LEU 14 -21.059 5.996 3.407
123 HD13 LEU 14 HD13 LEU 14 -20.250 7.560 3.482
124 HD21 LEU 14 HD21 LEU 14 -18.466 3.978 4.615
125 HD22 LEU 14 HD22 LEU 14 -19.564 4.947 5.600
126 HD23 LEU 14 HD23 LEU 14 -17.849 5.356 5.527
127 HN1 NH2 15 HN1 NH2 15 -18.935 2.794 0.252
128 HN2 NH2 15 HN2 NH2 15 -20.216 3.134 -0.861
Start of MODEL 12
1 H1 ACE 1 H1 ACE 1 -6.509 13.188 0.630
2 H2 ACE 1 H2 ACE 1 -5.121 13.924 1.468
3 H3 ACE 1 H3 ACE 1 -5.584 14.490 -0.155
4 H LEU 2 H LEU 2 -3.647 12.433 1.628
5 HA LEU 2 HA LEU 2 -2.314 11.449 -0.690
6 HB2 LEU 2 HB2 LEU 2 -1.977 11.250 2.237
7 HB3 LEU 2 HB3 LEU 2 -1.280 9.944 1.282
8 HG LEU 2 HG LEU 2 0.032 11.615 0.017
9 HD11 LEU 2 HD11 LEU 2 -1.280 13.575 0.187
10 HD12 LEU 2 HD12 LEU 2 0.211 13.897 1.070
11 HD13 LEU 2 HD13 LEU 2 -1.271 13.517 1.949
12 HD21 LEU 2 HD21 LEU 2 1.569 11.025 1.506
13 HD22 LEU 2 HD22 LEU 2 0.352 10.849 2.772
14 HD23 LEU 2 HD23 LEU 2 1.095 12.421 2.474
15 HA PRO 3 HA PRO 3 -4.266 7.589 -1.418
16 HB2 PRO 3 HB2 PRO 3 -2.165 5.962 -1.972
17 HB3 PRO 3 HB3 PRO 3 -2.719 7.225 -3.079
18 HG2 PRO 3 HG2 PRO 3 -0.437 7.271 -1.143
19 HG3 PRO 3 HG3 PRO 3 -0.502 7.866 -2.812
20 HD2 PRO 3 HD2 PRO 3 -0.725 9.509 -0.671
21 HD3 PRO 3 HD3 PRO 3 -1.556 9.825 -2.207
22 H GLY 4 H GLY 4 -4.770 5.571 -0.519
23 HA2 GLY 4 HA2 GLY 4 -3.204 4.388 1.562
24 HA3 GLY 4 HA3 GLY 4 -4.587 5.261 2.206
25 H HIS 5 H HIS 5 -4.863 2.884 2.931
26 HA HIS 5 HA HIS 5 -6.516 1.508 0.913
27 HB2 HIS 5 HB2 HIS 5 -5.949 -0.606 2.173
28 HB3 HIS 5 HB3 HIS 5 -4.603 0.133 1.311
29 HD1 HIS 5 HD1 HIS 5 -2.920 1.564 2.866
30 HD2 HIS 5 HD2 HIS 5 -5.515 -1.019 4.831
31 HE1 HIS 5 HE1 HIS 5 -1.956 1.267 5.169
32 HN MK8 6 HNA MK8 6 -6.172 2.466 4.334
33 HB MK8 6 HB MK8 6 -6.996 2.619 6.943
34 HBA MK8 6 HBA MK8 6 -6.844 3.931 5.805
35 HD MK8 6 HD MK8 6 -10.269 2.778 7.055
36 HDA MK8 6 HDA MK8 6 -9.236 2.604 8.456
37 HE MK8 6 HE MK8 6 -10.416 4.306 9.619
38 HG MK8 6 HG MK8 6 -7.996 4.673 7.805
39 HGA MK8 6 HGA MK8 6 -9.005 4.869 6.393
40 HB1 MK8 6 HB1 MK8 6 -9.226 0.999 6.530
41 HB1A MK8 6 HB1A MK8 6 -9.000 0.297 4.947
42 HB1B MK8 6 HB1B MK8 6 -7.638 0.425 6.053
43 H LYS 7 H LYS 7 -8.035 4.283 3.599
44 HA LYS 7 HA LYS 7 -10.742 5.121 3.398
45 HB2 LYS 7 HB2 LYS 7 -8.522 6.456 3.048
46 HB3 LYS 7 HB3 LYS 7 -8.652 5.887 1.390
47 HG2 LYS 7 HG2 LYS 7 -11.078 6.838 1.562
48 HG3 LYS 7 HG3 LYS 7 -10.392 7.787 2.884
49 HD2 LYS 7 HD2 LYS 7 -8.696 7.775 0.520
50 HD3 LYS 7 HD3 LYS 7 -10.307 8.422 0.195
51 HE2 LYS 7 HE2 LYS 7 -8.716 10.169 0.879
52 HE3 LYS 7 HE3 LYS 7 -10.065 10.014 2.003
53 HZ1 LYS 7 HZ1 LYS 7 -7.821 8.365 2.697
54 HZ2 LYS 7 HZ2 LYS 7 -8.704 9.445 3.654
55 HZ3 LYS 7 HZ3 LYS 7 -7.442 10.014 2.681
56 H ARG 8 H ARG 8 -8.723 2.976 1.539
57 HA ARG 8 HA ARG 8 -10.322 2.917 -0.809
58 HB2 ARG 8 HB2 ARG 8 -7.889 2.134 -0.497
59 HB3 ARG 8 HB3 ARG 8 -8.587 0.647 0.132
60 HG2 ARG 8 HG2 ARG 8 -9.849 0.428 -2.015
61 HG3 ARG 8 HG3 ARG 8 -8.919 1.798 -2.625
62 HD2 ARG 8 HD2 ARG 8 -7.771 -0.805 -1.622
63 HD3 ARG 8 HD3 ARG 8 -7.953 -0.348 -3.316
64 HE ARG 8 HE ARG 8 -5.912 0.528 -1.494
65 HH11 ARG 8 HH11 ARG 8 -6.444 2.329 -5.028
66 HH12 ARG 8 HH12 ARG 8 -7.681 1.298 -4.392
67 HH21 ARG 8 HH21 ARG 8 -4.507 2.662 -3.852
68 HH22 ARG 8 HH22 ARG 8 -4.276 1.885 -2.322
69 H ILE 9 H ILE 9 -10.307 1.071 2.186
70 HA ILE 9 HA ILE 9 -12.391 -0.715 1.238
71 HB ILE 9 HB ILE 9 -11.199 -0.514 4.005
72 HG12 ILE 9 HG12 ILE 9 -9.499 -1.025 2.280
73 HG13 ILE 9 HG13 ILE 9 -9.770 -2.380 3.369
74 HG21 ILE 9 HG21 ILE 9 -13.030 -2.469 2.665
75 HG22 ILE 9 HG22 ILE 9 -12.012 -2.956 4.018
76 HG23 ILE 9 HG23 ILE 9 -13.203 -1.675 4.229
77 HD11 ILE 9 HD11 ILE 9 -11.203 -3.427 1.674
78 HD12 ILE 9 HD12 ILE 9 -10.860 -2.085 0.581
79 HD13 ILE 9 HD13 ILE 9 -9.559 -3.156 1.098
80 HN MK8 10 HNA MK8 10 -12.042 1.909 3.704
81 HB MK8 10 HB MK8 10 -12.682 4.195 4.085
82 HBA MK8 10 HBA MK8 10 -14.240 4.581 4.772
83 HD MK8 10 HD MK8 10 -11.219 4.989 5.945
84 HDA MK8 10 HDA MK8 10 -12.692 5.800 6.423
85 HE MK8 10 HE MK8 10 -12.289 5.466 8.720
86 HG MK8 10 HG MK8 10 -13.745 3.545 6.880
87 HGA MK8 10 HGA MK8 10 -12.302 2.764 6.257
88 HB1 MK8 10 HB1 MK8 10 -14.201 1.343 5.957
89 HB1A MK8 10 HB1A MK8 10 -15.638 2.322 5.616
90 HB1B MK8 10 HB1B MK8 10 -15.311 0.832 4.717
91 H TYR 11 H TYR 11 -13.337 3.326 1.880
92 HA TYR 11 HA TYR 11 -15.511 4.600 0.763
93 HB2 TYR 11 HB2 TYR 11 -13.317 4.808 -0.218
94 HB3 TYR 11 HB3 TYR 11 -13.277 3.092 -0.605
95 HD1 TYR 11 HD1 TYR 11 -14.517 6.368 -1.601
96 HD2 TYR 11 HD2 TYR 11 -14.639 2.200 -2.446
97 HE1 TYR 11 HE1 TYR 11 -15.483 6.851 -3.810
98 HE2 TYR 11 HE2 TYR 11 -15.605 2.671 -4.658
99 HH TYR 11 HH TYR 11 -15.762 4.464 -6.256
100 H SER 12 H SER 12 -14.748 1.179 0.818
101 HA SER 12 HA SER 12 -16.664 0.357 -1.101
102 HB2 SER 12 HB2 SER 12 -14.667 -0.973 -0.188
103 HB3 SER 12 HB3 SER 12 -15.698 -1.347 1.192
104 HG SER 12 HG SER 12 -17.183 -2.284 -0.259
105 H LEU 13 H LEU 13 -16.746 0.629 2.428
106 HA LEU 13 HA LEU 13 -19.240 -0.511 2.896
107 HB2 LEU 13 HB2 LEU 13 -17.369 1.165 4.325
108 HB3 LEU 13 HB3 LEU 13 -19.035 1.600 4.702
109 HG LEU 13 HG LEU 13 -18.219 0.034 6.338
110 HD11 LEU 13 HD11 LEU 13 -20.584 -0.136 5.207
111 HD12 LEU 13 HD12 LEU 13 -20.048 -1.337 6.382
112 HD13 LEU 13 HD13 LEU 13 -19.963 -1.694 4.657
113 HD21 LEU 13 HD21 LEU 13 -17.488 -1.617 3.938
114 HD22 LEU 13 HD22 LEU 13 -17.685 -2.327 5.540
115 HD23 LEU 13 HD23 LEU 13 -16.459 -1.089 5.269
116 H LEU 14 H LEU 14 -18.428 2.896 2.271
117 HA LEU 14 HA LEU 14 -21.119 3.799 2.325
118 HB2 LEU 14 HB2 LEU 14 -18.560 4.947 2.114
119 HB3 LEU 14 HB3 LEU 14 -19.452 5.457 0.680
120 HG LEU 14 HG LEU 14 -19.648 7.122 2.420
121 HD11 LEU 14 HD11 LEU 14 -21.588 6.585 0.914
122 HD12 LEU 14 HD12 LEU 14 -22.004 7.388 2.428
123 HD13 LEU 14 HD13 LEU 14 -22.269 5.654 2.247
124 HD21 LEU 14 HD21 LEU 14 -20.930 4.988 4.122
125 HD22 LEU 14 HD22 LEU 14 -20.632 6.670 4.563
126 HD23 LEU 14 HD23 LEU 14 -19.276 5.567 4.323
127 HN1 NH2 15 HN1 NH2 15 -22.511 2.784 0.963
128 HN2 NH2 15 HN2 NH2 15 -22.339 2.738 -0.759
Start of MODEL 13
1 H1 ACE 1 H1 ACE 1 2.886 8.042 -1.369
2 H2 ACE 1 H2 ACE 1 2.065 9.069 -2.570
3 H3 ACE 1 H3 ACE 1 1.444 8.977 -0.903
4 H LEU 2 H LEU 2 1.758 6.226 -0.544
5 HA LEU 2 HA LEU 2 0.713 4.554 -2.470
6 HB2 LEU 2 HB2 LEU 2 -0.273 3.302 -0.440
7 HB3 LEU 2 HB3 LEU 2 1.475 3.474 -0.581
8 HG LEU 2 HG LEU 2 0.231 5.613 0.969
9 HD11 LEU 2 HD11 LEU 2 -1.237 4.297 2.050
10 HD12 LEU 2 HD12 LEU 2 0.193 3.739 2.916
11 HD13 LEU 2 HD13 LEU 2 -0.431 2.808 1.555
12 HD21 LEU 2 HD21 LEU 2 2.037 4.550 2.586
13 HD22 LEU 2 HD22 LEU 2 2.497 5.566 1.219
14 HD23 LEU 2 HD23 LEU 2 2.590 3.808 1.084
15 HA PRO 3 HA PRO 3 -3.513 5.575 -3.066
16 HB2 PRO 3 HB2 PRO 3 -4.644 3.124 -3.363
17 HB3 PRO 3 HB3 PRO 3 -3.604 3.857 -4.589
18 HG2 PRO 3 HG2 PRO 3 -2.931 1.806 -2.515
19 HG3 PRO 3 HG3 PRO 3 -2.458 1.866 -4.222
20 HD2 PRO 3 HD2 PRO 3 -0.797 2.623 -2.224
21 HD3 PRO 3 HD3 PRO 3 -0.763 3.378 -3.830
22 H GLY 4 H GLY 4 -2.615 3.507 -0.430
23 HA2 GLY 4 HA2 GLY 4 -3.475 3.466 1.721
24 HA3 GLY 4 HA3 GLY 4 -4.724 4.592 1.206
25 H HIS 5 H HIS 5 -4.967 2.205 2.869
26 HA HIS 5 HA HIS 5 -6.818 0.657 1.176
27 HB2 HIS 5 HB2 HIS 5 -6.402 -1.206 2.881
28 HB3 HIS 5 HB3 HIS 5 -5.098 -0.853 1.751
29 HD1 HIS 5 HD1 HIS 5 -2.868 -0.466 2.769
30 HD2 HIS 5 HD2 HIS 5 -5.943 0.067 5.511
31 HE1 HIS 5 HE1 HIS 5 -1.737 -0.074 4.979
32 HN MK8 6 HNA MK8 6 -6.285 2.261 4.316
33 HB MK8 6 HB MK8 6 -6.997 2.951 6.892
34 HBA MK8 6 HBA MK8 6 -6.836 4.035 5.539
35 HD MK8 6 HD MK8 6 -10.285 3.288 6.994
36 HDA MK8 6 HDA MK8 6 -9.242 3.247 8.403
37 HE MK8 6 HE MK8 6 -10.342 5.158 9.307
38 HG MK8 6 HG MK8 6 -7.902 5.134 7.453
39 HGA MK8 6 HGA MK8 6 -8.922 5.175 6.034
40 HB1 MK8 6 HB1 MK8 6 -9.037 0.345 5.407
41 HB1A MK8 6 HB1A MK8 6 -7.895 0.815 6.656
42 HB1B MK8 6 HB1B MK8 6 -9.544 1.400 6.685
43 H LYS 7 H LYS 7 -7.967 4.086 3.389
44 HA LYS 7 HA LYS 7 -10.614 5.084 3.072
45 HB2 LYS 7 HB2 LYS 7 -8.108 5.987 2.413
46 HB3 LYS 7 HB3 LYS 7 -8.762 5.547 0.841
47 HG2 LYS 7 HG2 LYS 7 -10.512 7.086 1.009
48 HG3 LYS 7 HG3 LYS 7 -10.302 7.269 2.751
49 HD2 LYS 7 HD2 LYS 7 -8.173 8.069 0.782
50 HD3 LYS 7 HD3 LYS 7 -9.462 9.170 1.276
51 HE2 LYS 7 HE2 LYS 7 -8.212 9.722 3.030
52 HE3 LYS 7 HE3 LYS 7 -8.465 8.092 3.651
53 HZ1 LYS 7 HZ1 LYS 7 -6.493 7.543 2.070
54 HZ2 LYS 7 HZ2 LYS 7 -6.196 8.212 3.595
55 HZ3 LYS 7 HZ3 LYS 7 -6.151 9.194 2.218
56 H ARG 8 H ARG 8 -8.687 2.659 1.438
57 HA ARG 8 HA ARG 8 -10.341 2.379 -0.849
58 HB2 ARG 8 HB2 ARG 8 -7.939 1.564 -0.538
59 HB3 ARG 8 HB3 ARG 8 -8.628 0.204 0.339
60 HG2 ARG 8 HG2 ARG 8 -9.839 -0.509 -1.608
61 HG3 ARG 8 HG3 ARG 8 -9.330 0.929 -2.496
62 HD2 ARG 8 HD2 ARG 8 -7.170 0.171 -2.748
63 HD3 ARG 8 HD3 ARG 8 -7.261 -0.875 -1.332
64 HE ARG 8 HE ARG 8 -9.020 -2.014 -3.027
65 HH11 ARG 8 HH11 ARG 8 -5.328 -2.192 -4.567
66 HH12 ARG 8 HH12 ARG 8 -5.712 -0.986 -3.384
67 HH21 ARG 8 HH21 ARG 8 -6.930 -3.682 -5.250
68 HH22 ARG 8 HH22 ARG 8 -8.526 -3.606 -4.586
69 H ILE 9 H ILE 9 -10.340 0.911 2.344
70 HA ILE 9 HA ILE 9 -12.480 -0.920 1.643
71 HB ILE 9 HB ILE 9 -11.172 -0.399 4.316
72 HG12 ILE 9 HG12 ILE 9 -10.804 -2.811 2.548
73 HG13 ILE 9 HG13 ILE 9 -9.776 -1.390 2.398
74 HG21 ILE 9 HG21 ILE 9 -13.519 -1.902 3.562
75 HG22 ILE 9 HG22 ILE 9 -12.298 -2.942 4.291
76 HG23 ILE 9 HG23 ILE 9 -12.889 -1.529 5.165
77 HD11 ILE 9 HD11 ILE 9 -9.755 -1.966 5.107
78 HD12 ILE 9 HD12 ILE 9 -9.683 -3.540 4.314
79 HD13 ILE 9 HD13 ILE 9 -8.480 -2.308 3.938
80 HN MK8 10 HNA MK8 10 -12.066 2.008 3.744
81 HB MK8 10 HB MK8 10 -12.645 4.317 3.866
82 HBA MK8 10 HBA MK8 10 -14.196 4.833 4.476
83 HD MK8 10 HD MK8 10 -11.179 5.291 5.578
84 HDA MK8 10 HDA MK8 10 -12.624 6.203 5.943
85 HE MK8 10 HE MK8 10 -12.198 6.211 8.254
86 HG MK8 10 HG MK8 10 -13.751 4.075 6.707
87 HGA MK8 10 HGA MK8 10 -12.335 3.167 6.213
88 HB1 MK8 10 HB1 MK8 10 -15.656 2.791 5.581
89 HB1A MK8 10 HB1A MK8 10 -15.491 1.205 4.831
90 HB1B MK8 10 HB1B MK8 10 -14.311 1.724 6.021
91 H TYR 11 H TYR 11 -13.291 3.255 1.767
92 HA TYR 11 HA TYR 11 -15.435 4.443 0.507
93 HB2 TYR 11 HB2 TYR 11 -13.211 4.488 -0.457
94 HB3 TYR 11 HB3 TYR 11 -13.242 2.745 -0.699
95 HD1 TYR 11 HD1 TYR 11 -14.917 5.898 -1.738
96 HD2 TYR 11 HD2 TYR 11 -14.070 1.839 -2.695
97 HE1 TYR 11 HE1 TYR 11 -15.865 6.235 -3.983
98 HE2 TYR 11 HE2 TYR 11 -15.014 2.166 -4.942
99 HH TYR 11 HH TYR 11 -15.787 5.278 -6.177
100 H SER 12 H SER 12 -14.750 1.040 0.958
101 HA SER 12 HA SER 12 -16.585 -0.008 -0.898
102 HB2 SER 12 HB2 SER 12 -14.732 -1.077 0.826
103 HB3 SER 12 HB3 SER 12 -16.254 -1.588 1.554
104 HG SER 12 HG SER 12 -15.255 -2.963 -0.165
105 H LEU 13 H LEU 13 -16.927 0.802 2.535
106 HA LEU 13 HA LEU 13 -19.627 -0.066 2.736
107 HB2 LEU 13 HB2 LEU 13 -17.654 0.801 4.487
108 HB3 LEU 13 HB3 LEU 13 -18.906 2.036 4.596
109 HG LEU 13 HG LEU 13 -19.151 0.314 6.322
110 HD11 LEU 13 HD11 LEU 13 -21.383 0.465 6.246
111 HD12 LEU 13 HD12 LEU 13 -21.481 -0.307 4.662
112 HD13 LEU 13 HD13 LEU 13 -21.111 1.414 4.784
113 HD21 LEU 13 HD21 LEU 13 -19.767 -1.617 4.098
114 HD22 LEU 13 HD22 LEU 13 -19.623 -1.951 5.824
115 HD23 LEU 13 HD23 LEU 13 -18.192 -1.523 4.885
116 H LEU 14 H LEU 14 -18.112 3.105 2.255
117 HA LEU 14 HA LEU 14 -20.361 4.714 2.350
118 HB2 LEU 14 HB2 LEU 14 -17.886 5.336 2.074
119 HB3 LEU 14 HB3 LEU 14 -18.170 5.143 0.345
120 HG LEU 14 HG LEU 14 -20.183 6.862 1.376
121 HD11 LEU 14 HD11 LEU 14 -17.512 7.243 2.569
122 HD12 LEU 14 HD12 LEU 14 -19.101 7.727 3.158
123 HD13 LEU 14 HD13 LEU 14 -18.294 8.684 1.917
124 HD21 LEU 14 HD21 LEU 14 -17.886 7.936 -0.153
125 HD22 LEU 14 HD22 LEU 14 -19.619 8.116 -0.428
126 HD23 LEU 14 HD23 LEU 14 -18.802 6.623 -0.892
127 HN1 NH2 15 HN1 NH2 15 -18.973 3.005 -0.461
128 HN2 NH2 15 HN2 NH2 15 -20.387 3.110 -1.456
Start of MODEL 14
1 H1 ACE 1 H1 ACE 1 4.073 4.980 -0.961
2 H2 ACE 1 H2 ACE 1 3.832 6.605 -1.648
3 H3 ACE 1 H3 ACE 1 5.243 6.276 -0.612
4 H LEU 2 H LEU 2 1.735 6.431 -0.685
5 HA LEU 2 HA LEU 2 1.781 7.196 2.158
6 HB2 LEU 2 HB2 LEU 2 -0.567 8.157 1.409
7 HB3 LEU 2 HB3 LEU 2 0.929 9.069 1.212
8 HG LEU 2 HG LEU 2 1.018 8.360 -1.149
9 HD11 LEU 2 HD11 LEU 2 -1.269 6.730 -0.283
10 HD12 LEU 2 HD12 LEU 2 -0.094 6.453 -1.568
11 HD13 LEU 2 HD13 LEU 2 -1.458 7.537 -1.840
12 HD21 LEU 2 HD21 LEU 2 -0.615 9.877 -1.932
13 HD22 LEU 2 HD22 LEU 2 -0.123 10.468 -0.345
14 HD23 LEU 2 HD23 LEU 2 -1.649 9.604 -0.530
15 HA PRO 3 HA PRO 3 -0.849 3.861 3.252
16 HB2 PRO 3 HB2 PRO 3 -2.521 5.000 5.062
17 HB3 PRO 3 HB3 PRO 3 -0.820 4.664 5.403
18 HG2 PRO 3 HG2 PRO 3 -2.117 7.239 4.599
19 HG3 PRO 3 HG3 PRO 3 -0.875 6.949 5.831
20 HD2 PRO 3 HD2 PRO 3 -0.290 7.918 3.371
21 HD3 PRO 3 HD3 PRO 3 0.828 6.877 4.279
22 H GLY 4 H GLY 4 -1.781 3.871 1.026
23 HA2 GLY 4 HA2 GLY 4 -4.509 4.978 0.936
24 HA3 GLY 4 HA3 GLY 4 -3.558 4.504 -0.465
25 H HIS 5 H HIS 5 -5.732 3.465 2.004
26 HA HIS 5 HA HIS 5 -6.644 1.248 0.572
27 HB2 HIS 5 HB2 HIS 5 -5.787 -0.553 2.164
28 HB3 HIS 5 HB3 HIS 5 -4.628 0.086 1.003
29 HD1 HIS 5 HD1 HIS 5 -2.468 0.860 1.947
30 HD2 HIS 5 HD2 HIS 5 -5.453 0.678 4.831
31 HE1 HIS 5 HE1 HIS 5 -1.328 1.377 4.128
32 HN MK8 6 HNA MK8 6 -6.110 2.653 3.826
33 HB MK8 6 HB MK8 6 -6.556 3.205 6.246
34 HBA MK8 6 HBA MK8 6 -7.221 4.504 5.297
35 HD MK8 6 HD MK8 6 -9.430 5.507 8.034
36 HDA MK8 6 HDA MK8 6 -8.015 5.992 7.134
37 HE MK8 6 HE MK8 6 -9.294 6.440 5.208
38 HG MK8 6 HG MK8 6 -9.395 3.291 6.907
39 HGA MK8 6 HGA MK8 6 -8.005 3.592 7.918
40 HB1 MK8 6 HB1 MK8 6 -7.439 0.864 6.101
41 HB1A MK8 6 HB1A MK8 6 -9.144 1.296 6.250
42 HB1B MK8 6 HB1B MK8 6 -8.596 0.419 4.859
43 H LYS 7 H LYS 7 -8.004 4.367 3.229
44 HA LYS 7 HA LYS 7 -10.743 5.134 3.143
45 HB2 LYS 7 HB2 LYS 7 -8.871 6.717 2.794
46 HB3 LYS 7 HB3 LYS 7 -8.489 5.905 1.281
47 HG2 LYS 7 HG2 LYS 7 -11.270 6.768 1.474
48 HG3 LYS 7 HG3 LYS 7 -10.102 8.089 1.549
49 HD2 LYS 7 HD2 LYS 7 -9.894 5.960 -0.552
50 HD3 LYS 7 HD3 LYS 7 -10.976 7.338 -0.761
51 HE2 LYS 7 HE2 LYS 7 -8.012 7.510 -0.221
52 HE3 LYS 7 HE3 LYS 7 -8.771 7.696 -1.802
53 HZ1 LYS 7 HZ1 LYS 7 -8.542 9.860 -1.106
54 HZ2 LYS 7 HZ2 LYS 7 -8.851 9.504 0.517
55 HZ3 LYS 7 HZ3 LYS 7 -10.121 9.527 -0.600
56 H ARG 8 H ARG 8 -8.763 2.981 1.277
57 HA ARG 8 HA ARG 8 -10.451 2.860 -1.019
58 HB2 ARG 8 HB2 ARG 8 -7.944 2.122 -0.670
59 HB3 ARG 8 HB3 ARG 8 -8.679 0.585 -0.237
60 HG2 ARG 8 HG2 ARG 8 -9.071 0.075 -2.360
61 HG3 ARG 8 HG3 ARG 8 -9.793 1.652 -2.683
62 HD2 ARG 8 HD2 ARG 8 -6.865 1.627 -2.356
63 HD3 ARG 8 HD3 ARG 8 -7.480 0.791 -3.782
64 HE ARG 8 HE ARG 8 -7.451 3.621 -3.312
65 HH11 ARG 8 HH11 ARG 8 -9.643 2.051 -6.272
66 HH12 ARG 8 HH12 ARG 8 -9.044 1.030 -5.006
67 HH21 ARG 8 HH21 ARG 8 -9.182 4.295 -6.251
68 HH22 ARG 8 HH22 ARG 8 -8.234 4.975 -4.972
69 H ILE 9 H ILE 9 -10.241 1.078 2.002
70 HA ILE 9 HA ILE 9 -12.304 -0.796 1.163
71 HB ILE 9 HB ILE 9 -10.870 -0.545 3.811
72 HG12 ILE 9 HG12 ILE 9 -10.392 -2.907 2.143
73 HG13 ILE 9 HG13 ILE 9 -9.847 -1.405 1.403
74 HG21 ILE 9 HG21 ILE 9 -11.759 -2.842 4.193
75 HG22 ILE 9 HG22 ILE 9 -12.995 -1.586 4.154
76 HG23 ILE 9 HG23 ILE 9 -12.764 -2.637 2.758
77 HD11 ILE 9 HD11 ILE 9 -8.047 -1.393 2.682
78 HD12 ILE 9 HD12 ILE 9 -9.036 -1.469 4.142
79 HD13 ILE 9 HD13 ILE 9 -8.538 -2.956 3.335
80 HN MK8 10 HNA MK8 10 -11.917 1.870 3.578
81 HB MK8 10 HB MK8 10 -12.657 4.166 4.031
82 HBA MK8 10 HBA MK8 10 -14.135 4.396 4.937
83 HD MK8 10 HD MK8 10 -12.863 5.432 6.986
84 HDA MK8 10 HDA MK8 10 -11.507 4.553 7.652
85 HE MK8 10 HE MK8 10 -11.608 6.046 4.950
86 HG MK8 10 HG MK8 10 -13.259 3.065 6.842
87 HGA MK8 10 HGA MK8 10 -11.767 2.758 5.999
88 HB1 MK8 10 HB1 MK8 10 -15.387 2.223 5.721
89 HB1A MK8 10 HB1A MK8 10 -15.297 0.792 4.701
90 HB1B MK8 10 HB1B MK8 10 -14.019 1.104 5.864
91 H TYR 11 H TYR 11 -13.328 3.212 1.810
92 HA TYR 11 HA TYR 11 -15.568 4.457 0.808
93 HB2 TYR 11 HB2 TYR 11 -13.476 4.687 -0.333
94 HB3 TYR 11 HB3 TYR 11 -13.383 2.957 -0.638
95 HD1 TYR 11 HD1 TYR 11 -15.132 6.073 -1.568
96 HD2 TYR 11 HD2 TYR 11 -14.476 1.977 -2.515
97 HE1 TYR 11 HE1 TYR 11 -16.231 6.406 -3.743
98 HE2 TYR 11 HE2 TYR 11 -15.572 2.300 -4.693
99 HH TYR 11 HH TYR 11 -17.044 3.753 -5.816
100 H SER 12 H SER 12 -14.779 1.037 0.827
101 HA SER 12 HA SER 12 -16.689 0.105 -0.981
102 HB2 SER 12 HB2 SER 12 -14.767 -1.142 0.298
103 HB3 SER 12 HB3 SER 12 -16.029 -1.468 1.486
104 HG SER 12 HG SER 12 -16.186 -3.134 0.104
105 H LEU 13 H LEU 13 -16.931 0.404 2.562
106 HA LEU 13 HA LEU 13 -19.628 -0.395 2.729
107 HB2 LEU 13 HB2 LEU 13 -17.587 0.415 4.500
108 HB3 LEU 13 HB3 LEU 13 -18.977 1.454 4.811
109 HG LEU 13 HG LEU 13 -19.082 -0.391 6.317
110 HD11 LEU 13 HD11 LEU 13 -21.049 -1.352 4.328
111 HD12 LEU 13 HD12 LEU 13 -21.138 0.350 4.786
112 HD13 LEU 13 HD13 LEU 13 -21.266 -0.904 6.020
113 HD21 LEU 13 HD21 LEU 13 -19.307 -2.459 4.220
114 HD22 LEU 13 HD22 LEU 13 -18.603 -2.548 5.835
115 HD23 LEU 13 HD23 LEU 13 -17.694 -1.810 4.517
116 H LEU 14 H LEU 14 -18.148 2.841 2.714
117 HA LEU 14 HA LEU 14 -20.573 4.274 2.835
118 HB2 LEU 14 HB2 LEU 14 -17.833 4.867 2.749
119 HB3 LEU 14 HB3 LEU 14 -18.550 5.700 1.373
120 HG LEU 14 HG LEU 14 -19.676 5.990 4.140
121 HD11 LEU 14 HD11 LEU 14 -17.912 8.119 3.148
122 HD12 LEU 14 HD12 LEU 14 -17.097 6.633 3.632
123 HD13 LEU 14 HD13 LEU 14 -18.129 7.486 4.780
124 HD21 LEU 14 HD21 LEU 14 -20.278 7.013 1.525
125 HD22 LEU 14 HD22 LEU 14 -19.869 8.336 2.619
126 HD23 LEU 14 HD23 LEU 14 -21.165 7.213 3.036
127 HN1 NH2 15 HN1 NH2 15 -22.125 4.523 1.369
128 HN2 NH2 15 HN2 NH2 15 -21.946 4.347 -0.344
Start of MODEL 15
1 H1 ACE 1 H1 ACE 1 -10.465 10.367 -1.370
2 H2 ACE 1 H2 ACE 1 -10.147 10.308 0.381
3 H3 ACE 1 H3 ACE 1 -10.178 11.874 -0.466
4 H LEU 2 H LEU 2 -8.090 10.776 1.147
5 HA LEU 2 HA LEU 2 -5.891 11.272 -0.607
6 HB2 LEU 2 HB2 LEU 2 -6.296 10.833 2.275
7 HB3 LEU 2 HB3 LEU 2 -4.722 10.350 1.649
8 HG LEU 2 HG LEU 2 -4.917 12.829 0.596
9 HD11 LEU 2 HD11 LEU 2 -5.982 13.332 3.319
10 HD12 LEU 2 HD12 LEU 2 -7.127 12.911 2.046
11 HD13 LEU 2 HD13 LEU 2 -6.081 14.319 1.861
12 HD21 LEU 2 HD21 LEU 2 -3.816 13.337 3.060
13 HD22 LEU 2 HD22 LEU 2 -2.963 12.669 1.669
14 HD23 LEU 2 HD23 LEU 2 -3.625 11.591 2.898
15 HA PRO 3 HA PRO 3 -4.678 7.233 -1.815
16 HB2 PRO 3 HB2 PRO 3 -1.972 7.353 -1.634
17 HB3 PRO 3 HB3 PRO 3 -2.889 8.193 -2.891
18 HG2 PRO 3 HG2 PRO 3 -1.759 9.265 -0.335
19 HG3 PRO 3 HG3 PRO 3 -1.748 9.989 -1.953
20 HD2 PRO 3 HD2 PRO 3 -3.508 10.735 -0.036
21 HD3 PRO 3 HD3 PRO 3 -3.914 10.753 -1.764
22 H GLY 4 H GLY 4 -5.267 5.636 -0.443
23 HA2 GLY 4 HA2 GLY 4 -3.321 4.616 1.401
24 HA3 GLY 4 HA3 GLY 4 -4.708 5.319 2.218
25 H HIS 5 H HIS 5 -4.822 3.029 3.005
26 HA HIS 5 HA HIS 5 -6.295 1.353 1.080
27 HB2 HIS 5 HB2 HIS 5 -5.544 -0.599 2.310
28 HB3 HIS 5 HB3 HIS 5 -4.149 0.370 1.844
29 HD1 HIS 5 HD1 HIS 5 -2.805 1.495 3.731
30 HD2 HIS 5 HD2 HIS 5 -6.044 -0.735 5.068
31 HE1 HIS 5 HE1 HIS 5 -2.484 1.269 6.214
32 HN MK8 6 HNA MK8 6 -6.210 2.663 4.380
33 HB MK8 6 HB MK8 6 -7.068 2.805 6.978
34 HBA MK8 6 HBA MK8 6 -6.926 4.076 5.798
35 HD MK8 6 HD MK8 6 -10.322 2.873 7.037
36 HDA MK8 6 HDA MK8 6 -9.312 2.793 8.466
37 HE MK8 6 HE MK8 6 -10.576 4.507 9.528
38 HG MK8 6 HG MK8 6 -8.126 4.864 7.748
39 HGA MK8 6 HGA MK8 6 -9.124 4.980 6.320
40 HB1 MK8 6 HB1 MK8 6 -7.668 0.581 6.217
41 HB1A MK8 6 HB1A MK8 6 -9.297 1.118 6.558
42 HB1B MK8 6 HB1B MK8 6 -8.955 0.345 5.038
43 H LYS 7 H LYS 7 -8.097 4.427 3.742
44 HA LYS 7 HA LYS 7 -10.829 5.085 3.330
45 HB2 LYS 7 HB2 LYS 7 -8.206 6.153 2.485
46 HB3 LYS 7 HB3 LYS 7 -9.553 6.515 1.413
47 HG2 LYS 7 HG2 LYS 7 -9.861 6.994 4.337
48 HG3 LYS 7 HG3 LYS 7 -8.920 8.131 3.368
49 HD2 LYS 7 HD2 LYS 7 -10.750 8.966 2.367
50 HD3 LYS 7 HD3 LYS 7 -11.484 7.374 2.170
51 HE2 LYS 7 HE2 LYS 7 -12.783 7.675 3.954
52 HE3 LYS 7 HE3 LYS 7 -11.408 8.148 4.950
53 HZ1 LYS 7 HZ1 LYS 7 -13.120 9.872 3.263
54 HZ2 LYS 7 HZ2 LYS 7 -11.611 10.386 3.822
55 HZ3 LYS 7 HZ3 LYS 7 -12.830 9.989 4.925
56 H ARG 8 H ARG 8 -8.791 2.835 1.854
57 HA ARG 8 HA ARG 8 -10.006 2.928 -0.763
58 HB2 ARG 8 HB2 ARG 8 -7.644 2.224 -0.401
59 HB3 ARG 8 HB3 ARG 8 -8.234 0.798 0.443
60 HG2 ARG 8 HG2 ARG 8 -9.161 -0.108 -1.518
61 HG3 ARG 8 HG3 ARG 8 -9.016 1.422 -2.386
62 HD2 ARG 8 HD2 ARG 8 -6.668 1.227 -2.533
63 HD3 ARG 8 HD3 ARG 8 -6.626 -0.071 -1.339
64 HE ARG 8 HE ARG 8 -8.137 -1.080 -3.367
65 HH11 ARG 8 HH11 ARG 8 -4.316 -0.611 -4.467
66 HH12 ARG 8 HH12 ARG 8 -4.955 0.318 -3.150
67 HH21 ARG 8 HH21 ARG 8 -5.654 -2.102 -5.575
68 HH22 ARG 8 HH22 ARG 8 -7.306 -2.308 -5.100
69 H ILE 9 H ILE 9 -10.307 1.012 2.170
70 HA ILE 9 HA ILE 9 -12.340 -0.676 0.920
71 HB ILE 9 HB ILE 9 -11.282 -0.874 3.737
72 HG12 ILE 9 HG12 ILE 9 -9.412 -1.099 2.196
73 HG13 ILE 9 HG13 ILE 9 -9.815 -2.673 2.874
74 HG21 ILE 9 HG21 ILE 9 -13.009 -2.291 3.878
75 HG22 ILE 9 HG22 ILE 9 -13.217 -2.359 2.129
76 HG23 ILE 9 HG23 ILE 9 -12.009 -3.376 2.914
77 HD11 ILE 9 HD11 ILE 9 -9.425 -3.079 0.615
78 HD12 ILE 9 HD12 ILE 9 -11.184 -3.033 0.751
79 HD13 ILE 9 HD13 ILE 9 -10.312 -1.641 0.109
80 HN MK8 10 HNA MK8 10 -12.007 1.778 3.543
81 HB MK8 10 HB MK8 10 -12.692 4.036 3.966
82 HBA MK8 10 HBA MK8 10 -14.269 4.399 4.619
83 HD MK8 10 HD MK8 10 -11.343 4.974 5.813
84 HDA MK8 10 HDA MK8 10 -12.873 5.710 6.228
85 HE MK8 10 HE MK8 10 -12.491 5.524 8.539
86 HG MK8 10 HG MK8 10 -13.796 3.408 6.754
87 HGA MK8 10 HGA MK8 10 -12.298 2.692 6.175
88 HB1 MK8 10 HB1 MK8 10 -15.308 0.644 4.586
89 HB1A MK8 10 HB1A MK8 10 -14.148 1.113 5.811
90 HB1B MK8 10 HB1B MK8 10 -15.584 2.111 5.528
91 H TYR 11 H TYR 11 -13.355 3.159 1.752
92 HA TYR 11 HA TYR 11 -15.540 4.491 0.733
93 HB2 TYR 11 HB2 TYR 11 -13.227 4.466 -0.236
94 HB3 TYR 11 HB3 TYR 11 -13.582 2.882 -0.917
95 HD1 TYR 11 HD1 TYR 11 -14.112 2.890 -3.153
96 HD2 TYR 11 HD2 TYR 11 -15.251 6.232 -0.781
97 HE1 TYR 11 HE1 TYR 11 -15.089 3.960 -5.141
98 HE2 TYR 11 HE2 TYR 11 -16.233 7.311 -2.760
99 HH TYR 11 HH TYR 11 -16.414 5.641 -5.862
100 H SER 12 H SER 12 -14.917 1.061 0.836
101 HA SER 12 HA SER 12 -16.853 0.259 -1.068
102 HB2 SER 12 HB2 SER 12 -14.913 -1.106 -0.023
103 HB3 SER 12 HB3 SER 12 -16.049 -1.434 1.286
104 HG SER 12 HG SER 12 -16.522 -3.033 -0.048
105 H LEU 13 H LEU 13 -16.951 0.465 2.481
106 HA LEU 13 HA LEU 13 -19.570 -0.432 2.835
107 HB2 LEU 13 HB2 LEU 13 -17.517 0.725 4.425
108 HB3 LEU 13 HB3 LEU 13 -19.021 1.581 4.761
109 HG LEU 13 HG LEU 13 -19.000 -1.403 4.822
110 HD11 LEU 13 HD11 LEU 13 -18.555 -0.971 7.377
111 HD12 LEU 13 HD12 LEU 13 -17.667 0.421 6.760
112 HD13 LEU 13 HD13 LEU 13 -17.223 -1.207 6.246
113 HD21 LEU 13 HD21 LEU 13 -20.490 -0.483 6.903
114 HD22 LEU 13 HD22 LEU 13 -21.121 -0.843 5.295
115 HD23 LEU 13 HD23 LEU 13 -20.693 0.814 5.725
116 H LEU 14 H LEU 14 -18.318 2.829 2.263
117 HA LEU 14 HA LEU 14 -20.877 4.088 2.459
118 HB2 LEU 14 HB2 LEU 14 -18.120 4.884 1.864
119 HB3 LEU 14 HB3 LEU 14 -19.346 5.825 1.016
120 HG LEU 14 HG LEU 14 -19.614 5.451 3.961
121 HD11 LEU 14 HD11 LEU 14 -17.866 6.708 4.546
122 HD12 LEU 14 HD12 LEU 14 -18.116 7.834 3.213
123 HD13 LEU 14 HD13 LEU 14 -17.222 6.336 2.947
124 HD21 LEU 14 HD21 LEU 14 -20.033 8.039 2.617
125 HD22 LEU 14 HD22 LEU 14 -21.017 7.210 3.824
126 HD23 LEU 14 HD23 LEU 14 -21.114 6.734 2.127
127 HN1 NH2 15 HN1 NH2 15 -22.213 4.878 0.824
128 HN2 NH2 15 HN2 NH2 15 -22.123 4.313 -0.810
Start of MODEL 16
1 H1 ACE 1 H1 ACE 1 -8.075 8.619 8.149
2 H2 ACE 1 H2 ACE 1 -8.041 10.398 8.199
3 H3 ACE 1 H3 ACE 1 -8.802 9.561 6.824
4 H LEU 2 H LEU 2 -5.843 8.583 8.381
5 HA LEU 2 HA LEU 2 -3.947 9.874 6.849
6 HB2 LEU 2 HB2 LEU 2 -2.413 8.366 7.662
7 HB3 LEU 2 HB3 LEU 2 -3.707 8.247 8.849
8 HG LEU 2 HG LEU 2 -4.389 6.270 7.101
9 HD11 LEU 2 HD11 LEU 2 -1.994 6.871 6.120
10 HD12 LEU 2 HD12 LEU 2 -2.605 5.218 6.174
11 HD13 LEU 2 HD13 LEU 2 -1.483 5.783 7.411
12 HD21 LEU 2 HD21 LEU 2 -3.139 6.482 9.734
13 HD22 LEU 2 HD22 LEU 2 -2.819 4.954 8.914
14 HD23 LEU 2 HD23 LEU 2 -4.482 5.477 9.191
15 HA PRO 3 HA PRO 3 -4.166 8.270 2.769
16 HB2 PRO 3 HB2 PRO 3 -1.547 8.279 2.054
17 HB3 PRO 3 HB3 PRO 3 -2.503 9.757 2.220
18 HG2 PRO 3 HG2 PRO 3 -0.577 8.516 4.150
19 HG3 PRO 3 HG3 PRO 3 -0.772 10.221 3.705
20 HD2 PRO 3 HD2 PRO 3 -1.797 9.186 5.987
21 HD3 PRO 3 HD3 PRO 3 -2.582 10.511 5.102
22 H GLY 4 H GLY 4 -4.563 6.239 2.170
23 HA2 GLY 4 HA2 GLY 4 -2.716 4.215 1.874
24 HA3 GLY 4 HA3 GLY 4 -3.378 4.000 3.487
25 H HIS 5 H HIS 5 -4.345 2.032 2.974
26 HA HIS 5 HA HIS 5 -6.415 2.053 0.902
27 HB2 HIS 5 HB2 HIS 5 -4.574 0.102 1.786
28 HB3 HIS 5 HB3 HIS 5 -6.172 -0.477 2.249
29 HD1 HIS 5 HD1 HIS 5 -4.343 0.747 -0.843
30 HD2 HIS 5 HD2 HIS 5 -7.564 -1.646 0.228
31 HE1 HIS 5 HE1 HIS 5 -5.134 -0.312 -2.983
32 HN MK8 6 HNA MK8 6 -6.210 2.792 4.143
33 HB MK8 6 HB MK8 6 -6.968 2.975 6.782
34 HBA MK8 6 HBA MK8 6 -6.922 4.229 5.575
35 HD MK8 6 HD MK8 6 -10.248 2.945 6.943
36 HDA MK8 6 HDA MK8 6 -9.186 2.889 8.333
37 HE MK8 6 HE MK8 6 -10.450 4.569 9.446
38 HG MK8 6 HG MK8 6 -8.079 5.001 7.565
39 HGA MK8 6 HGA MK8 6 -9.121 5.065 6.166
40 HB1 MK8 6 HB1 MK8 6 -9.135 1.209 6.494
41 HB1A MK8 6 HB1A MK8 6 -8.891 0.440 4.946
42 HB1B MK8 6 HB1B MK8 6 -7.526 0.687 6.030
43 H LYS 7 H LYS 7 -8.159 4.456 3.467
44 HA LYS 7 HA LYS 7 -10.917 5.077 3.222
45 HB2 LYS 7 HB2 LYS 7 -8.777 6.559 2.868
46 HB3 LYS 7 HB3 LYS 7 -8.895 5.985 1.208
47 HG2 LYS 7 HG2 LYS 7 -10.006 8.080 1.332
48 HG3 LYS 7 HG3 LYS 7 -11.243 6.832 1.164
49 HD2 LYS 7 HD2 LYS 7 -11.815 6.968 3.466
50 HD3 LYS 7 HD3 LYS 7 -10.398 7.958 3.826
51 HE2 LYS 7 HE2 LYS 7 -11.446 9.621 2.135
52 HE3 LYS 7 HE3 LYS 7 -12.930 8.712 2.415
53 HZ1 LYS 7 HZ1 LYS 7 -12.533 10.731 3.862
54 HZ2 LYS 7 HZ2 LYS 7 -11.335 9.827 4.641
55 HZ3 LYS 7 HZ3 LYS 7 -12.940 9.300 4.665
56 H ARG 8 H ARG 8 -8.763 2.995 1.483
57 HA ARG 8 HA ARG 8 -10.267 2.815 -0.923
58 HB2 ARG 8 HB2 ARG 8 -8.136 1.104 0.333
59 HB3 ARG 8 HB3 ARG 8 -8.939 0.618 -1.153
60 HG2 ARG 8 HG2 ARG 8 -7.865 3.360 -1.109
61 HG3 ARG 8 HG3 ARG 8 -6.678 2.056 -1.080
62 HD2 ARG 8 HD2 ARG 8 -7.430 1.180 -3.126
63 HD3 ARG 8 HD3 ARG 8 -8.934 2.096 -3.058
64 HE ARG 8 HE ARG 8 -6.817 3.915 -3.126
65 HH11 ARG 8 HH11 ARG 8 -7.856 2.305 -6.641
66 HH12 ARG 8 HH12 ARG 8 -8.294 1.509 -5.165
67 HH21 ARG 8 HH21 ARG 8 -6.684 4.272 -6.582
68 HH22 ARG 8 HH22 ARG 8 -6.235 4.970 -5.062
69 H ILE 9 H ILE 9 -10.264 1.024 2.109
70 HA ILE 9 HA ILE 9 -12.287 -0.823 1.129
71 HB ILE 9 HB ILE 9 -11.023 -0.623 3.864
72 HG12 ILE 9 HG12 ILE 9 -10.472 -2.589 1.631
73 HG13 ILE 9 HG13 ILE 9 -9.454 -1.204 2.007
74 HG21 ILE 9 HG21 ILE 9 -11.979 -3.200 3.449
75 HG22 ILE 9 HG22 ILE 9 -12.673 -1.969 4.505
76 HG23 ILE 9 HG23 ILE 9 -13.258 -2.144 2.850
77 HD11 ILE 9 HD11 ILE 9 -9.954 -2.842 4.338
78 HD12 ILE 9 HD12 ILE 9 -9.209 -3.752 3.024
79 HD13 ILE 9 HD13 ILE 9 -8.429 -2.297 3.640
80 HN MK8 10 HNA MK8 10 -12.010 1.786 3.632
81 HB MK8 10 HB MK8 10 -12.752 4.066 3.963
82 HBA MK8 10 HBA MK8 10 -14.322 4.397 4.649
83 HD MK8 10 HD MK8 10 -11.356 5.008 5.768
84 HDA MK8 10 HDA MK8 10 -12.877 5.734 6.230
85 HE MK8 10 HE MK8 10 -12.431 5.531 8.534
86 HG MK8 10 HG MK8 10 -13.772 3.425 6.778
87 HGA MK8 10 HGA MK8 10 -12.282 2.723 6.163
88 HB1 MK8 10 HB1 MK8 10 -15.621 2.136 5.538
89 HB1A MK8 10 HB1A MK8 10 -15.329 0.654 4.625
90 HB1B MK8 10 HB1B MK8 10 -14.186 1.147 5.860
91 H TYR 11 H TYR 11 -13.351 3.085 1.756
92 HA TYR 11 HA TYR 11 -15.535 4.340 0.646
93 HB2 TYR 11 HB2 TYR 11 -13.409 4.521 -0.430
94 HB3 TYR 11 HB3 TYR 11 -13.315 2.781 -0.678
95 HD1 TYR 11 HD1 TYR 11 -15.267 5.791 -1.662
96 HD2 TYR 11 HD2 TYR 11 -14.083 1.831 -2.671
97 HE1 TYR 11 HE1 TYR 11 -16.281 6.062 -3.886
98 HE2 TYR 11 HE2 TYR 11 -15.094 2.090 -4.898
99 HH TYR 11 HH TYR 11 -16.856 3.471 -5.970
100 H SER 12 H SER 12 -14.794 0.908 0.758
101 HA SER 12 HA SER 12 -16.708 0.004 -1.084
102 HB2 SER 12 HB2 SER 12 -14.827 -1.351 -0.078
103 HB3 SER 12 HB3 SER 12 -15.801 -1.488 1.386
104 HG SER 12 HG SER 12 -17.467 -2.249 -0.304
105 H LEU 13 H LEU 13 -16.921 0.647 2.384
106 HA LEU 13 HA LEU 13 -19.577 -0.325 2.682
107 HB2 LEU 13 HB2 LEU 13 -17.543 0.666 4.353
108 HB3 LEU 13 HB3 LEU 13 -18.943 1.708 4.601
109 HG LEU 13 HG LEU 13 -18.919 -0.059 6.247
110 HD11 LEU 13 HD11 LEU 13 -21.129 0.045 6.119
111 HD12 LEU 13 HD12 LEU 13 -21.099 -1.270 4.945
112 HD13 LEU 13 HD13 LEU 13 -21.048 0.405 4.394
113 HD21 LEU 13 HD21 LEU 13 -19.391 -2.208 4.276
114 HD22 LEU 13 HD22 LEU 13 -18.558 -2.251 5.831
115 HD23 LEU 13 HD23 LEU 13 -17.736 -1.612 4.406
116 H LEU 14 H LEU 14 -18.335 3.021 2.784
117 HA LEU 14 HA LEU 14 -20.793 4.307 2.695
118 HB2 LEU 14 HB2 LEU 14 -18.249 5.130 2.903
119 HB3 LEU 14 HB3 LEU 14 -18.558 5.568 1.224
120 HG LEU 14 HG LEU 14 -18.930 7.473 2.663
121 HD11 LEU 14 HD11 LEU 14 -21.662 6.519 1.884
122 HD12 LEU 14 HD12 LEU 14 -20.449 6.925 0.670
123 HD13 LEU 14 HD13 LEU 14 -20.993 8.149 1.817
124 HD21 LEU 14 HD21 LEU 14 -19.561 5.908 4.639
125 HD22 LEU 14 HD22 LEU 14 -21.203 6.077 4.015
126 HD23 LEU 14 HD23 LEU 14 -20.300 7.505 4.523
127 HN1 NH2 15 HN1 NH2 15 -22.349 4.327 1.216
128 HN2 NH2 15 HN2 NH2 15 -22.138 4.129 -0.491
Start of MODEL 17
1 H1 ACE 1 H1 ACE 1 4.493 2.645 3.614
2 H2 ACE 1 H2 ACE 1 5.202 4.255 3.348
3 H3 ACE 1 H3 ACE 1 3.962 4.026 4.603
4 H LEU 2 H LEU 2 3.498 5.975 2.939
5 HA LEU 2 HA LEU 2 1.816 6.829 1.658
6 HB2 LEU 2 HB2 LEU 2 3.516 5.743 0.029
7 HB3 LEU 2 HB3 LEU 2 2.254 4.538 -0.218
8 HG LEU 2 HG LEU 2 2.274 6.270 -1.966
9 HD11 LEU 2 HD11 LEU 2 -0.084 6.684 -1.982
10 HD12 LEU 2 HD12 LEU 2 -0.189 6.442 -0.239
11 HD13 LEU 2 HD13 LEU 2 0.194 5.084 -1.296
12 HD21 LEU 2 HD21 LEU 2 2.107 8.499 -1.578
13 HD22 LEU 2 HD22 LEU 2 2.913 8.036 -0.078
14 HD23 LEU 2 HD23 LEU 2 1.167 8.287 -0.101
15 HA PRO 3 HA PRO 3 -1.284 3.738 3.183
16 HB2 PRO 3 HB2 PRO 3 -2.733 5.551 4.593
17 HB3 PRO 3 HB3 PRO 3 -1.326 4.717 5.262
18 HG2 PRO 3 HG2 PRO 3 -1.523 7.470 4.106
19 HG3 PRO 3 HG3 PRO 3 -0.667 6.926 5.561
20 HD2 PRO 3 HD2 PRO 3 0.598 7.379 3.211
21 HD3 PRO 3 HD3 PRO 3 1.133 6.135 4.358
22 H GLY 4 H GLY 4 -2.976 3.261 1.930
23 HA2 GLY 4 HA2 GLY 4 -4.817 5.270 1.015
24 HA3 GLY 4 HA3 GLY 4 -3.807 4.642 -0.278
25 H HIS 5 H HIS 5 -4.772 2.644 2.411
26 HA HIS 5 HA HIS 5 -6.589 1.184 0.605
27 HB2 HIS 5 HB2 HIS 5 -5.979 -0.826 2.073
28 HB3 HIS 5 HB3 HIS 5 -4.750 -0.250 0.950
29 HD1 HIS 5 HD1 HIS 5 -2.515 0.211 1.929
30 HD2 HIS 5 HD2 HIS 5 -5.502 0.148 4.816
31 HE1 HIS 5 HE1 HIS 5 -1.325 0.427 4.133
32 HN MK8 6 HNA MK8 6 -6.050 2.397 3.931
33 HB MK8 6 HB MK8 6 -6.543 2.756 6.386
34 HBA MK8 6 HBA MK8 6 -7.042 4.148 5.457
35 HD MK8 6 HD MK8 6 -7.832 5.551 7.666
36 HDA MK8 6 HDA MK8 6 -8.830 5.555 6.226
37 HE MK8 6 HE MK8 6 -9.726 5.411 9.128
38 HG MK8 6 HG MK8 6 -9.411 3.107 6.824
39 HGA MK8 6 HGA MK8 6 -8.106 3.155 7.984
40 HB1 MK8 6 HB1 MK8 6 -7.552 0.489 6.026
41 HB1A MK8 6 HB1A MK8 6 -9.208 1.059 6.228
42 HB1B MK8 6 HB1B MK8 6 -8.759 0.198 4.778
43 H LYS 7 H LYS 7 -7.838 4.186 3.265
44 HA LYS 7 HA LYS 7 -10.531 5.102 3.170
45 HB2 LYS 7 HB2 LYS 7 -7.951 5.917 2.102
46 HB3 LYS 7 HB3 LYS 7 -9.245 6.148 0.934
47 HG2 LYS 7 HG2 LYS 7 -9.705 7.093 3.707
48 HG3 LYS 7 HG3 LYS 7 -8.587 8.008 2.692
49 HD2 LYS 7 HD2 LYS 7 -10.605 7.707 0.956
50 HD3 LYS 7 HD3 LYS 7 -11.519 7.659 2.465
51 HE2 LYS 7 HE2 LYS 7 -10.128 9.773 3.062
52 HE3 LYS 7 HE3 LYS 7 -9.854 9.867 1.324
53 HZ1 LYS 7 HZ1 LYS 7 -12.115 10.157 0.909
54 HZ2 LYS 7 HZ2 LYS 7 -11.828 11.127 2.264
55 HZ3 LYS 7 HZ3 LYS 7 -12.576 9.620 2.446
56 H ARG 8 H ARG 8 -8.645 2.866 1.285
57 HA ARG 8 HA ARG 8 -10.336 2.814 -1.003
58 HB2 ARG 8 HB2 ARG 8 -7.903 1.981 -0.762
59 HB3 ARG 8 HB3 ARG 8 -8.618 0.513 -0.111
60 HG2 ARG 8 HG2 ARG 8 -9.650 -0.027 -2.133
61 HG3 ARG 8 HG3 ARG 8 -9.468 1.612 -2.764
62 HD2 ARG 8 HD2 ARG 8 -7.480 1.122 -3.633
63 HD3 ARG 8 HD3 ARG 8 -6.902 0.497 -2.089
64 HE ARG 8 HE ARG 8 -7.875 -1.029 -4.323
65 HH11 ARG 8 HH11 ARG 8 -7.314 -2.722 -0.739
66 HH12 ARG 8 HH12 ARG 8 -7.373 -0.996 -0.878
67 HH21 ARG 8 HH21 ARG 8 -7.554 -4.032 -2.603
68 HH22 ARG 8 HH22 ARG 8 -7.798 -3.301 -4.154
69 H ILE 9 H ILE 9 -10.240 1.025 2.022
70 HA ILE 9 HA ILE 9 -12.401 -0.729 1.184
71 HB ILE 9 HB ILE 9 -10.993 -0.527 3.850
72 HG12 ILE 9 HG12 ILE 9 -10.688 -2.679 1.757
73 HG13 ILE 9 HG13 ILE 9 -9.641 -1.265 1.814
74 HG21 ILE 9 HG21 ILE 9 -13.273 -2.121 2.885
75 HG22 ILE 9 HG22 ILE 9 -12.041 -3.009 3.780
76 HG23 ILE 9 HG23 ILE 9 -12.844 -1.625 4.522
77 HD11 ILE 9 HD11 ILE 9 -9.453 -3.691 3.279
78 HD12 ILE 9 HD12 ILE 9 -8.355 -2.311 3.269
79 HD13 ILE 9 HD13 ILE 9 -9.700 -2.361 4.410
80 HN MK8 10 HNA MK8 10 -11.871 1.904 3.590
81 HB MK8 10 HB MK8 10 -12.429 4.246 3.836
82 HBA MK8 10 HBA MK8 10 -13.917 4.714 4.611
83 HD MK8 10 HD MK8 10 -10.865 5.237 5.507
84 HDA MK8 10 HDA MK8 10 -12.332 6.051 6.004
85 HE MK8 10 HE MK8 10 -11.977 5.479 8.389
86 HG MK8 10 HG MK8 10 -13.268 3.815 6.749
87 HGA MK8 10 HGA MK8 10 -11.840 3.030 6.090
88 HB1 MK8 10 HB1 MK8 10 -15.099 1.022 4.878
89 HB1A MK8 10 HB1A MK8 10 -13.872 1.560 6.000
90 HB1B MK8 10 HB1B MK8 10 -15.298 2.571 5.705
91 H TYR 11 H TYR 11 -13.221 3.332 1.811
92 HA TYR 11 HA TYR 11 -15.404 4.657 0.780
93 HB2 TYR 11 HB2 TYR 11 -13.267 4.783 -0.320
94 HB3 TYR 11 HB3 TYR 11 -13.282 3.057 -0.659
95 HD1 TYR 11 HD1 TYR 11 -14.594 2.158 -2.482
96 HD2 TYR 11 HD2 TYR 11 -14.649 6.324 -1.615
97 HE1 TYR 11 HE1 TYR 11 -15.654 2.590 -4.659
98 HE2 TYR 11 HE2 TYR 11 -15.710 6.767 -3.790
99 HH TYR 11 HH TYR 11 -15.875 4.464 -6.259
100 H SER 12 H SER 12 -14.753 1.213 0.852
101 HA SER 12 HA SER 12 -16.804 0.440 -0.948
102 HB2 SER 12 HB2 SER 12 -14.728 -0.859 0.284
103 HB3 SER 12 HB3 SER 12 -16.120 -1.499 1.157
104 HG SER 12 HG SER 12 -15.822 -1.462 -1.668
105 H LEU 13 H LEU 13 -16.643 0.621 2.594
106 HA LEU 13 HA LEU 13 -19.142 -0.405 3.209
107 HB2 LEU 13 HB2 LEU 13 -17.253 1.461 4.514
108 HB3 LEU 13 HB3 LEU 13 -18.909 1.457 5.121
109 HG LEU 13 HG LEU 13 -17.352 0.001 6.398
110 HD11 LEU 13 HD11 LEU 13 -19.946 -0.611 5.388
111 HD12 LEU 13 HD12 LEU 13 -19.231 -1.034 6.945
112 HD13 LEU 13 HD13 LEU 13 -19.027 -2.107 5.560
113 HD21 LEU 13 HD21 LEU 13 -16.207 -1.732 5.493
114 HD22 LEU 13 HD22 LEU 13 -16.276 -0.705 4.060
115 HD23 LEU 13 HD23 LEU 13 -17.421 -2.034 4.250
116 H LEU 14 H LEU 14 -18.244 2.844 2.183
117 HA LEU 14 HA LEU 14 -20.904 3.889 2.537
118 HB2 LEU 14 HB2 LEU 14 -18.313 4.943 2.111
119 HB3 LEU 14 HB3 LEU 14 -19.334 5.505 0.789
120 HG LEU 14 HG LEU 14 -20.940 6.091 2.849
121 HD11 LEU 14 HD11 LEU 14 -19.789 5.589 4.737
122 HD12 LEU 14 HD12 LEU 14 -19.153 7.213 4.469
123 HD13 LEU 14 HD13 LEU 14 -18.215 5.805 3.971
124 HD21 LEU 14 HD21 LEU 14 -20.320 7.681 1.178
125 HD22 LEU 14 HD22 LEU 14 -18.656 7.726 1.759
126 HD23 LEU 14 HD23 LEU 14 -19.954 8.386 2.754
127 HN1 NH2 15 HN1 NH2 15 -18.826 3.052 -0.247
128 HN2 NH2 15 HN2 NH2 15 -20.110 2.925 -1.401
Start of MODEL 18
1 H1 ACE 1 H1 ACE 1 0.597 5.976 -5.243
2 H2 ACE 1 H2 ACE 1 0.385 7.707 -4.887
3 H3 ACE 1 H3 ACE 1 1.948 7.108 -5.495
4 H LEU 2 H LEU 2 -0.211 7.327 -2.795
5 HA LEU 2 HA LEU 2 1.991 6.506 -1.020
6 HB2 LEU 2 HB2 LEU 2 0.471 7.881 0.654
7 HB3 LEU 2 HB3 LEU 2 1.679 8.655 -0.371
8 HG LEU 2 HG LEU 2 -0.116 9.243 -1.974
9 HD11 LEU 2 HD11 LEU 2 -2.470 9.127 -0.983
10 HD12 LEU 2 HD12 LEU 2 -1.818 7.898 0.099
11 HD13 LEU 2 HD13 LEU 2 -1.786 7.643 -1.646
12 HD21 LEU 2 HD21 LEU 2 0.270 10.290 0.696
13 HD22 LEU 2 HD22 LEU 2 -1.356 10.615 0.096
14 HD23 LEU 2 HD23 LEU 2 0.049 11.145 -0.831
15 HA PRO 3 HA PRO 3 -0.420 3.283 0.725
16 HB2 PRO 3 HB2 PRO 3 0.211 3.439 3.361
17 HB3 PRO 3 HB3 PRO 3 1.342 2.855 2.136
18 HG2 PRO 3 HG2 PRO 3 1.156 5.560 3.404
19 HG3 PRO 3 HG3 PRO 3 2.596 4.588 3.050
20 HD2 PRO 3 HD2 PRO 3 1.805 6.644 1.476
21 HD3 PRO 3 HD3 PRO 3 2.623 5.208 0.830
22 H GLY 4 H GLY 4 -2.582 3.634 0.609
23 HA2 GLY 4 HA2 GLY 4 -3.888 4.708 2.965
24 HA3 GLY 4 HA3 GLY 4 -4.156 5.628 1.491
25 H HIS 5 H HIS 5 -4.408 2.346 2.823
26 HA HIS 5 HA HIS 5 -6.458 1.702 0.842
27 HB2 HIS 5 HB2 HIS 5 -4.431 0.194 1.850
28 HB3 HIS 5 HB3 HIS 5 -5.761 -0.308 2.889
29 HD1 HIS 5 HD1 HIS 5 -5.287 0.185 -0.864
30 HD2 HIS 5 HD2 HIS 5 -7.044 -2.431 1.842
31 HE1 HIS 5 HE1 HIS 5 -6.301 -1.644 -2.260
32 HN MK8 6 HNA MK8 6 -6.221 2.730 4.193
33 HB MK8 6 HB MK8 6 -6.973 2.985 6.736
34 HBA MK8 6 HBA MK8 6 -7.223 4.339 5.670
35 HD MK8 6 HD MK8 6 -9.469 2.099 7.829
36 HDA MK8 6 HDA MK8 6 -8.544 3.039 8.941
37 HE MK8 6 HE MK8 6 -10.503 3.940 9.848
38 HG MK8 6 HG MK8 6 -8.428 4.954 7.562
39 HGA MK8 6 HGA MK8 6 -9.683 4.437 6.485
40 HB1 MK8 6 HB1 MK8 6 -9.608 1.151 5.992
41 HB1A MK8 6 HB1A MK8 6 -8.598 0.345 4.840
42 HB1B MK8 6 HB1B MK8 6 -7.898 0.848 6.362
43 H LYS 7 H LYS 7 -8.306 4.805 3.886
44 HA LYS 7 HA LYS 7 -10.985 5.311 3.461
45 HB2 LYS 7 HB2 LYS 7 -8.499 6.257 2.068
46 HB3 LYS 7 HB3 LYS 7 -10.084 6.772 1.507
47 HG2 LYS 7 HG2 LYS 7 -10.052 8.385 3.017
48 HG3 LYS 7 HG3 LYS 7 -10.070 7.159 4.289
49 HD2 LYS 7 HD2 LYS 7 -7.451 7.133 3.562
50 HD3 LYS 7 HD3 LYS 7 -7.863 8.829 3.296
51 HE2 LYS 7 HE2 LYS 7 -8.790 8.906 5.598
52 HE3 LYS 7 HE3 LYS 7 -8.229 7.253 5.843
53 HZ1 LYS 7 HZ1 LYS 7 -6.429 8.313 6.644
54 HZ2 LYS 7 HZ2 LYS 7 -6.715 9.732 5.767
55 HZ3 LYS 7 HZ3 LYS 7 -5.988 8.403 5.013
56 H ARG 8 H ARG 8 -8.862 3.222 1.707
57 HA ARG 8 HA ARG 8 -10.399 3.089 -0.695
58 HB2 ARG 8 HB2 ARG 8 -7.926 2.454 -0.335
59 HB3 ARG 8 HB3 ARG 8 -8.547 0.927 0.277
60 HG2 ARG 8 HG2 ARG 8 -9.173 0.200 -1.770
61 HG3 ARG 8 HG3 ARG 8 -9.576 1.820 -2.344
62 HD2 ARG 8 HD2 ARG 8 -6.738 1.491 -1.790
63 HD3 ARG 8 HD3 ARG 8 -7.330 0.363 -3.011
64 HE ARG 8 HE ARG 8 -7.058 3.219 -3.268
65 HH11 ARG 8 HH11 ARG 8 -8.998 1.043 -6.013
66 HH12 ARG 8 HH12 ARG 8 -8.653 0.361 -4.457
67 HH21 ARG 8 HH21 ARG 8 -8.345 3.185 -6.497
68 HH22 ARG 8 HH22 ARG 8 -7.508 4.128 -5.310
69 H ILE 9 H ILE 9 -10.327 1.283 2.319
70 HA ILE 9 HA ILE 9 -12.276 -0.644 1.353
71 HB ILE 9 HB ILE 9 -11.057 -0.320 4.099
72 HG12 ILE 9 HG12 ILE 9 -9.437 -0.936 2.332
73 HG13 ILE 9 HG13 ILE 9 -9.672 -2.232 3.500
74 HG21 ILE 9 HG21 ILE 9 -12.887 -2.401 2.937
75 HG22 ILE 9 HG22 ILE 9 -11.897 -2.695 4.365
76 HG23 ILE 9 HG23 ILE 9 -13.121 -1.425 4.386
77 HD11 ILE 9 HD11 ILE 9 -11.520 -2.563 1.356
78 HD12 ILE 9 HD12 ILE 9 -9.893 -2.353 0.705
79 HD13 ILE 9 HD13 ILE 9 -10.216 -3.628 1.882
80 HN MK8 10 HNA MK8 10 -12.146 1.934 3.900
81 HB MK8 10 HB MK8 10 -12.723 4.090 4.337
82 HBA MK8 10 HBA MK8 10 -14.353 4.585 4.664
83 HD MK8 10 HD MK8 10 -12.571 1.911 7.013
84 HDA MK8 10 HDA MK8 10 -11.386 2.977 6.288
85 HE MK8 10 HE MK8 10 -12.683 3.747 8.965
86 HG MK8 10 HG MK8 10 -13.138 4.870 6.633
87 HGA MK8 10 HGA MK8 10 -14.307 3.617 6.936
88 HB1 MK8 10 HB1 MK8 10 -14.421 1.249 6.016
89 HB1A MK8 10 HB1A MK8 10 -15.834 2.248 5.645
90 HB1B MK8 10 HB1B MK8 10 -15.493 0.789 4.716
91 H TYR 11 H TYR 11 -13.459 3.299 1.976
92 HA TYR 11 HA TYR 11 -15.654 4.472 0.798
93 HB2 TYR 11 HB2 TYR 11 -13.510 4.799 -0.190
94 HB3 TYR 11 HB3 TYR 11 -13.287 3.072 -0.444
95 HD1 TYR 11 HD1 TYR 11 -16.181 5.287 -1.244
96 HD2 TYR 11 HD2 TYR 11 -13.102 2.757 -2.735
97 HE1 TYR 11 HE1 TYR 11 -17.105 5.509 -3.513
98 HE2 TYR 11 HE2 TYR 11 -14.017 2.973 -5.007
99 HH TYR 11 HH TYR 11 -16.882 3.784 -5.766
100 H SER 12 H SER 12 -14.683 1.082 0.751
101 HA SER 12 HA SER 12 -16.490 0.138 -1.155
102 HB2 SER 12 HB2 SER 12 -15.639 -1.884 -0.623
103 HB3 SER 12 HB3 SER 12 -14.562 -0.996 0.453
104 HG SER 12 HG SER 12 -15.590 -2.600 1.627
105 H LEU 13 H LEU 13 -16.856 0.498 2.354
106 HA LEU 13 HA LEU 13 -19.408 -0.624 2.587
107 HB2 LEU 13 HB2 LEU 13 -17.623 0.314 4.340
108 HB3 LEU 13 HB3 LEU 13 -18.727 1.687 4.309
109 HG LEU 13 HG LEU 13 -19.299 0.270 6.156
110 HD11 LEU 13 HD11 LEU 13 -21.134 1.314 4.874
111 HD12 LEU 13 HD12 LEU 13 -21.615 -0.182 5.675
112 HD13 LEU 13 HD13 LEU 13 -21.295 -0.174 3.942
113 HD21 LEU 13 HD21 LEU 13 -20.239 -2.085 4.885
114 HD22 LEU 13 HD22 LEU 13 -18.965 -1.921 6.093
115 HD23 LEU 13 HD23 LEU 13 -18.570 -1.819 4.377
116 H LEU 14 H LEU 14 -18.560 2.844 2.482
117 HA LEU 14 HA LEU 14 -21.120 3.865 2.313
118 HB2 LEU 14 HB2 LEU 14 -18.456 4.817 1.932
119 HB3 LEU 14 HB3 LEU 14 -19.481 5.455 0.649
120 HG LEU 14 HG LEU 14 -20.994 6.391 2.354
121 HD11 LEU 14 HD11 LEU 14 -19.280 6.320 4.615
122 HD12 LEU 14 HD12 LEU 14 -19.548 4.664 4.073
123 HD13 LEU 14 HD13 LEU 14 -20.923 5.698 4.455
124 HD21 LEU 14 HD21 LEU 14 -18.689 7.426 1.448
125 HD22 LEU 14 HD22 LEU 14 -18.360 7.440 3.180
126 HD23 LEU 14 HD23 LEU 14 -19.773 8.283 2.543
127 HN1 NH2 15 HN1 NH2 15 -18.947 2.891 -0.344
128 HN2 NH2 15 HN2 NH2 15 -20.174 2.812 -1.565
Start of MODEL 19
1 H1 ACE 1 H1 ACE 1 3.187 7.761 -1.853
2 H2 ACE 1 H2 ACE 1 2.714 9.359 -1.228
3 H3 ACE 1 H3 ACE 1 4.307 8.678 -0.816
4 H LEU 2 H LEU 2 1.631 9.460 0.575
5 HA LEU 2 HA LEU 2 1.929 7.757 2.789
6 HB2 LEU 2 HB2 LEU 2 0.089 9.890 1.955
7 HB3 LEU 2 HB3 LEU 2 -0.591 8.730 3.093
8 HG LEU 2 HG LEU 2 1.718 9.292 4.348
9 HD11 LEU 2 HD11 LEU 2 1.046 11.691 2.674
10 HD12 LEU 2 HD12 LEU 2 2.604 10.894 2.887
11 HD13 LEU 2 HD13 LEU 2 1.904 11.830 4.209
12 HD21 LEU 2 HD21 LEU 2 -0.017 9.576 5.745
13 HD22 LEU 2 HD22 LEU 2 -1.045 10.274 4.493
14 HD23 LEU 2 HD23 LEU 2 0.146 11.281 5.319
15 HA PRO 3 HA PRO 3 -0.518 4.219 1.930
16 HB2 PRO 3 HB2 PRO 3 -1.760 3.771 4.303
17 HB3 PRO 3 HB3 PRO 3 -0.034 3.483 4.053
18 HG2 PRO 3 HG2 PRO 3 -1.397 5.827 5.319
19 HG3 PRO 3 HG3 PRO 3 0.059 4.964 5.844
20 HD2 PRO 3 HD2 PRO 3 0.163 7.322 4.518
21 HD3 PRO 3 HD3 PRO 3 1.411 6.072 4.341
22 H GLY 4 H GLY 4 -2.481 3.688 1.105
23 HA2 GLY 4 HA2 GLY 4 -4.811 5.315 1.856
24 HA3 GLY 4 HA3 GLY 4 -4.358 5.216 0.161
25 H HIS 5 H HIS 5 -4.801 2.947 2.881
26 HA HIS 5 HA HIS 5 -6.301 1.207 1.035
27 HB2 HIS 5 HB2 HIS 5 -5.693 -0.614 2.728
28 HB3 HIS 5 HB3 HIS 5 -4.389 0.000 1.713
29 HD1 HIS 5 HD1 HIS 5 -2.321 0.506 2.956
30 HD2 HIS 5 HD2 HIS 5 -5.687 0.856 5.368
31 HE1 HIS 5 HE1 HIS 5 -1.451 1.069 5.248
32 HN MK8 6 HNA MK8 6 -6.308 2.838 4.156
33 HB MK8 6 HB MK8 6 -7.174 3.162 6.756
34 HBA MK8 6 HBA MK8 6 -7.029 4.323 5.468
35 HD MK8 6 HD MK8 6 -10.430 3.205 6.781
36 HDA MK8 6 HDA MK8 6 -9.436 3.270 8.222
37 HE MK8 6 HE MK8 6 -10.728 5.067 9.103
38 HG MK8 6 HG MK8 6 -8.261 5.279 7.318
39 HGA MK8 6 HGA MK8 6 -9.245 5.244 5.877
40 HB1 MK8 6 HB1 MK8 6 -9.127 0.577 5.038
41 HB1A MK8 6 HB1A MK8 6 -7.751 0.810 6.111
42 HB1B MK8 6 HB1B MK8 6 -9.320 1.449 6.528
43 H LYS 7 H LYS 7 -8.162 4.449 3.367
44 HA LYS 7 HA LYS 7 -10.890 5.051 2.851
45 HB2 LYS 7 HB2 LYS 7 -8.282 6.122 2.118
46 HB3 LYS 7 HB3 LYS 7 -9.432 6.208 0.791
47 HG2 LYS 7 HG2 LYS 7 -10.969 7.472 2.129
48 HG3 LYS 7 HG3 LYS 7 -9.958 7.263 3.561
49 HD2 LYS 7 HD2 LYS 7 -9.488 9.434 2.774
50 HD3 LYS 7 HD3 LYS 7 -8.125 8.442 2.251
51 HE2 LYS 7 HE2 LYS 7 -9.937 8.234 0.170
52 HE3 LYS 7 HE3 LYS 7 -10.073 9.918 0.678
53 HZ1 LYS 7 HZ1 LYS 7 -8.379 9.914 -0.897
54 HZ2 LYS 7 HZ2 LYS 7 -7.686 8.486 -0.312
55 HZ3 LYS 7 HZ3 LYS 7 -7.544 9.920 0.575
56 H ARG 8 H ARG 8 -8.822 2.679 1.634
57 HA ARG 8 HA ARG 8 -9.992 2.515 -1.001
58 HB2 ARG 8 HB2 ARG 8 -7.633 1.861 -0.529
59 HB3 ARG 8 HB3 ARG 8 -8.235 0.515 0.430
60 HG2 ARG 8 HG2 ARG 8 -9.390 -0.331 -1.607
61 HG3 ARG 8 HG3 ARG 8 -8.587 0.943 -2.526
62 HD2 ARG 8 HD2 ARG 8 -6.732 -0.556 -0.874
63 HD3 ARG 8 HD3 ARG 8 -7.603 -1.595 -2.004
64 HE ARG 8 HE ARG 8 -6.557 0.764 -3.244
65 HH11 ARG 8 HH11 ARG 8 -4.490 -2.663 -3.329
66 HH12 ARG 8 HH12 ARG 8 -5.786 -2.464 -2.197
67 HH21 ARG 8 HH21 ARG 8 -3.959 -0.965 -4.775
68 HH22 ARG 8 HH22 ARG 8 -4.853 0.517 -4.740
69 H ILE 9 H ILE 9 -10.335 0.888 2.098
70 HA ILE 9 HA ILE 9 -12.342 -0.923 0.982
71 HB ILE 9 HB ILE 9 -11.177 -0.823 3.767
72 HG12 ILE 9 HG12 ILE 9 -10.594 -3.174 2.159
73 HG13 ILE 9 HG13 ILE 9 -9.998 -1.703 1.399
74 HG21 ILE 9 HG21 ILE 9 -13.348 -1.789 3.879
75 HG22 ILE 9 HG22 ILE 9 -13.057 -2.761 2.438
76 HG23 ILE 9 HG23 ILE 9 -12.187 -3.115 3.930
77 HD11 ILE 9 HD11 ILE 9 -9.100 -3.073 3.835
78 HD12 ILE 9 HD12 ILE 9 -8.195 -2.109 2.667
79 HD13 ILE 9 HD13 ILE 9 -9.148 -1.312 3.919
80 HN MK8 10 HNA MK8 10 -12.058 1.764 3.374
81 HB MK8 10 HB MK8 10 -12.750 4.050 3.580
82 HBA MK8 10 HBA MK8 10 -14.336 4.466 4.170
83 HD MK8 10 HD MK8 10 -11.452 5.170 5.357
84 HDA MK8 10 HDA MK8 10 -12.995 5.916 5.679
85 HE MK8 10 HE MK8 10 -12.647 5.955 8.000
86 HG MK8 10 HG MK8 10 -13.899 3.655 6.394
87 HGA MK8 10 HGA MK8 10 -12.384 2.912 5.901
88 HB1 MK8 10 HB1 MK8 10 -15.461 0.773 4.420
89 HB1A MK8 10 HB1A MK8 10 -14.266 1.252 5.621
90 HB1B MK8 10 HB1B MK8 10 -15.649 2.301 5.273
91 H TYR 11 H TYR 11 -13.383 2.968 1.428
92 HA TYR 11 HA TYR 11 -15.555 4.188 0.253
93 HB2 TYR 11 HB2 TYR 11 -13.227 4.079 -0.674
94 HB3 TYR 11 HB3 TYR 11 -13.567 2.436 -1.204
95 HD1 TYR 11 HD1 TYR 11 -13.732 2.417 -3.508
96 HD2 TYR 11 HD2 TYR 11 -15.578 5.585 -1.350
97 HE1 TYR 11 HE1 TYR 11 -14.680 3.286 -5.604
98 HE2 TYR 11 HE2 TYR 11 -16.531 6.461 -3.440
99 HH TYR 11 HH TYR 11 -15.535 5.365 -6.515
100 H SER 12 H SER 12 -14.925 0.786 0.693
101 HA SER 12 HA SER 12 -16.774 -0.243 -1.163
102 HB2 SER 12 HB2 SER 12 -14.970 -1.545 0.030
103 HB3 SER 12 HB3 SER 12 -15.996 -1.524 1.464
104 HG SER 12 HG SER 12 -16.128 -3.396 -0.078
105 H LEU 13 H LEU 13 -17.106 0.730 2.215
106 HA LEU 13 HA LEU 13 -19.965 0.105 2.135
107 HB2 LEU 13 HB2 LEU 13 -17.933 0.293 4.209
108 HB3 LEU 13 HB3 LEU 13 -19.414 1.150 4.630
109 HG LEU 13 HG LEU 13 -19.417 -1.114 5.524
110 HD11 LEU 13 HD11 LEU 13 -21.611 -1.432 5.122
111 HD12 LEU 13 HD12 LEU 13 -21.410 -1.385 3.371
112 HD13 LEU 13 HD13 LEU 13 -21.466 0.118 4.292
113 HD21 LEU 13 HD21 LEU 13 -19.826 -2.638 3.164
114 HD22 LEU 13 HD22 LEU 13 -18.564 -2.814 4.384
115 HD23 LEU 13 HD23 LEU 13 -18.306 -1.759 2.993
116 H LEU 14 H LEU 14 -18.178 2.755 3.697
117 HA LEU 14 HA LEU 14 -18.543 4.998 3.780
118 HB2 LEU 14 HB2 LEU 14 -18.126 4.777 1.349
119 HB3 LEU 14 HB3 LEU 14 -19.860 4.581 1.102
120 HG LEU 14 HG LEU 14 -18.826 6.872 0.626
121 HD11 LEU 14 HD11 LEU 14 -20.839 7.913 1.081
122 HD12 LEU 14 HD12 LEU 14 -21.075 7.031 2.589
123 HD13 LEU 14 HD13 LEU 14 -21.295 6.210 1.044
124 HD21 LEU 14 HD21 LEU 14 -19.126 7.323 3.566
125 HD22 LEU 14 HD22 LEU 14 -18.266 8.287 2.366
126 HD23 LEU 14 HD23 LEU 14 -17.594 6.749 2.908
127 HN1 NH2 15 HN1 NH2 15 -19.928 5.280 5.460
128 HN2 NH2 15 HN2 NH2 15 -21.654 5.338 5.307
Start of MODEL 20
1 H1 ACE 1 H1 ACE 1 3.500 4.784 -3.088
2 H2 ACE 1 H2 ACE 1 4.382 6.313 -2.850
3 H3 ACE 1 H3 ACE 1 5.168 4.763 -2.465
4 H LEU 2 H LEU 2 2.453 6.843 -1.632
5 HA LEU 2 HA LEU 2 2.887 6.291 1.183
6 HB2 LEU 2 HB2 LEU 2 1.459 8.330 -0.405
7 HB3 LEU 2 HB3 LEU 2 0.772 7.948 1.173
8 HG LEU 2 HG LEU 2 3.076 8.439 2.128
9 HD11 LEU 2 HD11 LEU 2 4.372 10.066 0.670
10 HD12 LEU 2 HD12 LEU 2 3.438 9.430 -0.682
11 HD13 LEU 2 HD13 LEU 2 4.482 8.357 0.251
12 HD21 LEU 2 HD21 LEU 2 0.902 10.035 1.667
13 HD22 LEU 2 HD22 LEU 2 2.218 10.982 0.972
14 HD23 LEU 2 HD23 LEU 2 2.295 10.467 2.658
15 HA PRO 3 HA PRO 3 -0.426 3.489 1.836
16 HB2 PRO 3 HB2 PRO 3 -1.449 4.330 4.205
17 HB3 PRO 3 HB3 PRO 3 0.113 3.516 4.070
18 HG2 PRO 3 HG2 PRO 3 -0.483 6.439 4.313
19 HG3 PRO 3 HG3 PRO 3 0.772 5.483 5.121
20 HD2 PRO 3 HD2 PRO 3 1.286 7.039 2.965
21 HD3 PRO 3 HD3 PRO 3 2.165 5.529 3.285
22 H GLY 4 H GLY 4 -2.683 3.215 1.738
23 HA2 GLY 4 HA2 GLY 4 -4.606 5.224 1.999
24 HA3 GLY 4 HA3 GLY 4 -4.095 5.206 0.319
25 H HIS 5 H HIS 5 -4.887 2.773 2.808
26 HA HIS 5 HA HIS 5 -6.633 1.477 0.818
27 HB2 HIS 5 HB2 HIS 5 -6.117 -0.653 2.149
28 HB3 HIS 5 HB3 HIS 5 -4.842 -0.025 1.109
29 HD1 HIS 5 HD1 HIS 5 -2.716 0.849 2.241
30 HD2 HIS 5 HD2 HIS 5 -5.619 -0.442 4.918
31 HE1 HIS 5 HE1 HIS 5 -1.568 0.735 4.475
32 HN MK8 6 HNA MK8 6 -6.179 2.453 4.204
33 HB MK8 6 HB MK8 6 -6.931 2.749 6.839
34 HBA MK8 6 HBA MK8 6 -6.805 4.008 5.638
35 HD MK8 6 HD MK8 6 -10.210 2.922 7.015
36 HDA MK8 6 HDA MK8 6 -9.148 2.807 8.400
37 HE MK8 6 HE MK8 6 -10.305 4.553 9.513
38 HG MK8 6 HG MK8 6 -7.913 4.838 7.638
39 HGA MK8 6 HGA MK8 6 -8.949 4.979 6.241
40 HB1 MK8 6 HB1 MK8 6 -9.106 1.143 6.615
41 HB1A MK8 6 HB1A MK8 6 -9.108 0.431 5.027
42 HB1B MK8 6 HB1B MK8 6 -7.624 0.466 5.976
43 H LYS 7 H LYS 7 -8.020 4.201 3.415
44 HA LYS 7 HA LYS 7 -10.692 5.157 3.302
45 HB2 LYS 7 HB2 LYS 7 -9.864 6.558 1.428
46 HB3 LYS 7 HB3 LYS 7 -8.853 6.661 2.862
47 HG2 LYS 7 HG2 LYS 7 -7.303 5.026 1.822
48 HG3 LYS 7 HG3 LYS 7 -8.285 5.091 0.356
49 HD2 LYS 7 HD2 LYS 7 -7.746 7.758 1.069
50 HD3 LYS 7 HD3 LYS 7 -6.224 6.880 1.244
51 HE2 LYS 7 HE2 LYS 7 -6.018 7.238 -0.962
52 HE3 LYS 7 HE3 LYS 7 -7.147 5.891 -1.114
53 HZ1 LYS 7 HZ1 LYS 7 -7.799 7.850 -2.421
54 HZ2 LYS 7 HZ2 LYS 7 -7.941 8.750 -0.996
55 HZ3 LYS 7 HZ3 LYS 7 -8.965 7.431 -1.268
56 H ARG 8 H ARG 8 -8.730 3.144 1.146
57 HA ARG 8 HA ARG 8 -10.548 2.933 -0.965
58 HB2 ARG 8 HB2 ARG 8 -8.414 1.050 0.032
59 HB3 ARG 8 HB3 ARG 8 -9.347 0.741 -1.426
60 HG2 ARG 8 HG2 ARG 8 -7.832 3.298 -1.060
61 HG3 ARG 8 HG3 ARG 8 -7.051 1.837 -1.670
62 HD2 ARG 8 HD2 ARG 8 -9.606 2.690 -2.927
63 HD3 ARG 8 HD3 ARG 8 -8.154 3.624 -3.287
64 HE ARG 8 HE ARG 8 -7.389 1.046 -3.689
65 HH11 ARG 8 HH11 ARG 8 -10.083 2.211 -6.412
66 HH12 ARG 8 HH12 ARG 8 -9.988 3.029 -4.887
67 HH21 ARG 8 HH21 ARG 8 -8.670 0.466 -6.867
68 HH22 ARG 8 HH22 ARG 8 -7.504 -0.038 -5.692
69 H ILE 9 H ILE 9 -10.276 1.119 2.040
70 HA ILE 9 HA ILE 9 -12.382 -0.719 1.306
71 HB ILE 9 HB ILE 9 -11.024 -0.315 3.974
72 HG12 ILE 9 HG12 ILE 9 -10.548 -2.519 1.968
73 HG13 ILE 9 HG13 ILE 9 -9.582 -1.048 2.006
74 HG21 ILE 9 HG21 ILE 9 -12.793 -1.509 4.680
75 HG22 ILE 9 HG22 ILE 9 -13.199 -2.062 3.056
76 HG23 ILE 9 HG23 ILE 9 -11.924 -2.868 3.968
77 HD11 ILE 9 HD11 ILE 9 -8.471 -2.858 3.172
78 HD12 ILE 9 HD12 ILE 9 -8.899 -1.565 4.293
79 HD13 ILE 9 HD13 ILE 9 -9.861 -3.043 4.242
80 HN MK8 10 HNA MK8 10 -12.027 2.003 3.691
81 HB MK8 10 HB MK8 10 -12.682 4.277 4.036
82 HBA MK8 10 HBA MK8 10 -14.238 4.664 4.728
83 HD MK8 10 HD MK8 10 -11.188 5.078 5.839
84 HDA MK8 10 HDA MK8 10 -12.643 5.921 6.313
85 HE MK8 10 HE MK8 10 -12.205 5.664 8.611
86 HG MK8 10 HG MK8 10 -13.720 3.692 6.855
87 HGA MK8 10 HGA MK8 10 -12.291 2.875 6.240
88 HB1 MK8 10 HB1 MK8 10 -15.617 2.456 5.622
89 HB1A MK8 10 HB1A MK8 10 -15.376 0.962 4.717
90 HB1B MK8 10 HB1B MK8 10 -14.215 1.420 5.944
91 H TYR 11 H TYR 11 -13.334 3.386 1.843
92 HA TYR 11 HA TYR 11 -15.540 4.617 0.734
93 HB2 TYR 11 HB2 TYR 11 -13.287 4.769 -0.224
94 HB3 TYR 11 HB3 TYR 11 -13.373 3.082 -0.717
95 HD1 TYR 11 HD1 TYR 11 -14.970 6.396 -1.240
96 HD2 TYR 11 HD2 TYR 11 -14.294 2.493 -2.790
97 HE1 TYR 11 HE1 TYR 11 -15.968 7.080 -3.381
98 HE2 TYR 11 HE2 TYR 11 -15.290 3.166 -4.936
99 HH TYR 11 HH TYR 11 -15.562 5.588 -6.158
100 H SER 12 H SER 12 -14.763 1.212 0.895
101 HA SER 12 HA SER 12 -16.622 0.297 -1.027
102 HB2 SER 12 HB2 SER 12 -14.641 -0.932 0.210
103 HB3 SER 12 HB3 SER 12 -15.911 -1.380 1.349
104 HG SER 12 HG SER 12 -16.978 -2.444 -0.255
105 H LEU 13 H LEU 13 -16.817 0.270 2.537
106 HA LEU 13 HA LEU 13 -19.435 -0.606 2.770
107 HB2 LEU 13 HB2 LEU 13 -17.443 0.326 4.483
108 HB3 LEU 13 HB3 LEU 13 -18.817 1.394 4.760
109 HG LEU 13 HG LEU 13 -18.768 -0.475 6.341
110 HD11 LEU 13 HD11 LEU 13 -21.059 -1.117 6.138
111 HD12 LEU 13 HD12 LEU 13 -21.061 -0.764 4.410
112 HD13 LEU 13 HD13 LEU 13 -20.908 0.549 5.577
113 HD21 LEU 13 HD21 LEU 13 -19.416 -2.364 4.116
114 HD22 LEU 13 HD22 LEU 13 -18.814 -2.705 5.739
115 HD23 LEU 13 HD23 LEU 13 -17.735 -2.022 4.524
116 H LEU 14 H LEU 14 -18.195 2.630 2.181
117 HA LEU 14 HA LEU 14 -20.717 3.938 2.496
118 HB2 LEU 14 HB2 LEU 14 -18.256 4.862 2.570
119 HB3 LEU 14 HB3 LEU 14 -18.522 5.092 0.844
120 HG LEU 14 HG LEU 14 -20.585 6.185 2.665
121 HD11 LEU 14 HD11 LEU 14 -19.372 7.879 3.565
122 HD12 LEU 14 HD12 LEU 14 -18.193 7.886 2.254
123 HD13 LEU 14 HD13 LEU 14 -18.109 6.649 3.509
124 HD21 LEU 14 HD21 LEU 14 -21.095 6.780 0.540
125 HD22 LEU 14 HD22 LEU 14 -19.417 6.723 0.000
126 HD23 LEU 14 HD23 LEU 14 -20.005 8.115 0.911
127 HN1 NH2 15 HN1 NH2 15 -18.959 2.475 -0.173
128 HN2 NH2 15 HN2 NH2 15 -20.170 2.730 -1.384