Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
591202 | 2n30 RC | 25631 | 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 1HY ACE 1 -10.839 4.882 1.737
2 H2 ACE 1 2HY ACE 1 -9.930 4.325 3.193
3 H3 ACE 1 3HY ACE 1 -9.141 4.292 1.568
4 H PHE 2 H PHE 2 -9.959 2.136 3.739
5 HA PHE 2 HA PHE 2 -10.728 0.165 1.788
6 HB2 PHE 2 2HB PHE 2 -8.848 -0.270 3.387
7 HB3 PHE 2 1HB PHE 2 -10.000 -0.147 4.760
8 HD1 PHE 2 1HD PHE 2 -11.466 -1.968 1.854
9 HD2 PHE 2 2HD PHE 2 -8.864 -2.315 5.275
10 HE1 PHE 2 1HE PHE 2 -11.728 -4.394 1.810
11 HE2 PHE 2 2HE PHE 2 -9.135 -4.769 5.209
12 HZ PHE 2 HZ PHE 2 -10.569 -5.815 3.477
13 H GLU 3 H GLU 3 -12.869 0.211 1.309
14 HA GLU 3 HA GLU 3 -14.644 -0.635 3.396
15 HB2 GLU 3 2HB GLU 3 -14.962 1.875 3.430
16 HB3 GLU 3 1HB GLU 3 -15.326 1.837 1.676
17 HG2 GLU 3 2HG GLU 3 -17.355 0.381 2.160
18 HG3 GLU 3 1HG GLU 3 -16.930 0.403 3.911
19 H ASP 4 H ASP 4 -14.298 -2.521 2.262
20 HA ASP 4 HA ASP 4 -15.063 -4.137 1.021
21 HB2 ASP 4 2HB ASP 4 -17.153 -2.877 0.335
22 HB3 ASP 4 1HB ASP 4 -16.242 -2.236 -1.075
23 H LEU 5 H LEU 5 -13.975 -1.446 -0.878
24 HA LEU 5 HA LEU 5 -12.079 -3.091 -2.372
25 HB2 LEU 5 2HB LEU 5 -13.642 -1.419 -3.520
26 HB3 LEU 5 1HB LEU 5 -12.736 -0.098 -2.717
27 HG LEU 5 HG LEU 5 -12.189 -0.416 -5.090
28 HD11 LEU 5 1HD1 LEU 5 -10.448 0.540 -3.561
29 HD12 LEU 5 2HD1 LEU 5 -9.777 -0.258 -5.031
30 HD13 LEU 5 3HD1 LEU 5 -9.684 -1.092 -3.443
31 HD21 LEU 5 3HD2 LEU 5 -12.530 -2.882 -5.279
32 HD22 LEU 5 1HD2 LEU 5 -10.967 -3.164 -4.419
33 HD23 LEU 5 2HD2 LEU 5 -10.978 -2.327 -6.009
34 HA PRO 6 HA PRO 6 -9.322 -1.197 0.767
35 HB2 PRO 6 2HB PRO 6 -6.992 -2.598 0.277
36 HB3 PRO 6 1HB PRO 6 -8.427 -3.345 1.068
37 HG2 PRO 6 2HG PRO 6 -7.656 -3.500 -1.894
38 HG3 PRO 6 1HG PRO 6 -8.102 -4.857 -0.777
39 HD2 PRO 6 2HD PRO 6 -9.932 -3.640 -2.484
40 HD3 PRO 6 1HD PRO 6 -10.426 -4.246 -0.835
41 H ASN 7 H ASN 7 -9.594 0.884 -0.443
42 HA ASN 7 HA ASN 7 -7.644 1.466 -2.451
43 HB2 ASN 7 2HB ASN 7 -10.008 2.484 -2.370
44 HB3 ASN 7 1HB ASN 7 -9.479 3.429 -0.939
45 HD21 ASN 7 1HD2 ASN 7 -8.659 5.459 -1.418
46 HD22 ASN 7 2HD2 ASN 7 -7.997 5.961 -2.938
47 H PHE 8 H PHE 8 -7.950 1.569 0.978
48 HA PHE 8 HA PHE 8 -5.769 3.368 1.458
49 HB2 PHE 8 2HB PHE 8 -7.620 3.035 3.169
50 HB3 PHE 8 1HB PHE 8 -7.077 1.332 3.384
51 HD1 PHE 8 1HD PHE 8 -5.764 4.887 3.436
52 HD2 PHE 8 2HD PHE 8 -5.430 0.906 5.029
53 HE1 PHE 8 1HE PHE 8 -4.027 5.662 5.016
54 HE2 PHE 8 2HE PHE 8 -3.695 1.687 6.610
55 HZ PHE 8 HZ PHE 8 -2.986 4.064 6.602
56 H GLY 9 H GLY 9 -6.304 -0.137 0.986
57 HA2 GLY 9 2HA GLY 9 -3.726 -0.934 1.860
58 HA3 GLY 9 1HA GLY 9 -4.941 -1.856 0.897
59 H HIS 10 H HIS 10 -5.041 0.383 -1.128
60 HA HIS 10 HA HIS 10 -2.840 -0.446 -2.789
61 HB2 HIS 10 2HB HIS 10 -5.080 1.618 -3.222
62 HB3 HIS 10 1HB HIS 10 -3.909 1.084 -4.482
63 HD1 HIS 10 1HD HIS 10 -6.927 0.698 -4.957
64 HD2 HIS 10 2HD HIS 10 -4.481 -2.275 -3.285
65 HE1 HIS 10 1HE HIS 10 -8.026 -1.570 -5.376
66 H ILE 11 H ILE 11 -3.641 2.170 -0.582
67 HA ILE 11 HA ILE 11 -1.767 4.020 -1.683
68 HB ILE 11 HB ILE 11 -3.980 4.085 0.129
69 HG12 ILE 11 2HG1 ILE 11 -3.718 6.572 -0.184
70 HG13 ILE 11 1HG1 ILE 11 -2.174 6.276 -1.052
71 HG21 ILE 11 1HG2 ILE 11 -3.175 5.544 1.937
72 HG22 ILE 11 2HG2 ILE 11 -1.471 5.354 1.399
73 HG23 ILE 11 3HG2 ILE 11 -2.391 3.934 2.043
74 HD11 ILE 11 3HD1 ILE 11 -4.093 6.630 -2.629
75 HD12 ILE 11 1HD1 ILE 11 -4.969 5.236 -1.899
76 HD13 ILE 11 2HD1 ILE 11 -3.438 4.965 -2.813
77 H GLN 12 H GLN 12 -1.724 1.378 0.651
78 HA GLN 12 HA GLN 12 0.716 2.203 1.881
79 HB2 GLN 12 2HB GLN 12 -0.828 -0.442 1.928
80 HB3 GLN 12 1HB GLN 12 0.678 -0.162 2.864
81 HG2 GLN 12 2HG GLN 12 -1.967 1.387 3.217
82 HG3 GLN 12 1HG GLN 12 -1.314 0.115 4.305
83 HE21 GLN 12 1HE2 GLN 12 1.150 0.610 4.967
84 HE22 GLN 12 2HE2 GLN 12 1.450 2.229 5.506
85 H VAL 13 H VAL 13 0.016 0.818 -1.177
86 HA VAL 13 HA VAL 13 2.316 -0.820 -1.397
87 HB VAL 13 HB VAL 13 0.569 0.467 -3.551
88 HG11 VAL 13 1HG1 VAL 13 1.533 -1.364 -5.026
89 HG12 VAL 13 2HG1 VAL 13 2.702 -1.777 -3.717
90 HG13 VAL 13 3HG1 VAL 13 2.773 -0.166 -4.531
91 HG21 VAL 13 3HG2 VAL 13 -0.453 -1.837 -3.651
92 HG22 VAL 13 1HG2 VAL 13 -0.714 -1.045 -2.063
93 HG23 VAL 13 2HG2 VAL 13 0.541 -2.329 -2.229
94 H LYS 14 H LYS 14 1.589 2.540 -1.721
95 HA LYS 14 HA LYS 14 3.958 3.280 -3.172
96 HB2 LYS 14 2HB LYS 14 1.889 4.971 -1.647
97 HB3 LYS 14 1HB LYS 14 3.321 5.657 -2.481
98 HG2 LYS 14 2HG LYS 14 1.494 6.015 -3.893
99 HG3 LYS 14 1HG LYS 14 2.509 4.755 -4.671
100 HD2 LYS 14 2HD LYS 14 0.894 3.007 -4.081
101 HD3 LYS 14 1HD LYS 14 -0.032 4.138 -3.033
102 HE2 LYS 14 2HE LYS 14 0.266 4.428 -6.102
103 HE3 LYS 14 1HE LYS 14 -1.144 3.670 -5.254
104 HZ1 LYS 14 3HZ LYS 14 -1.552 5.951 -5.823
105 HZ2 LYS 14 1HZ LYS 14 -0.213 6.471 -4.915
106 HZ3 LYS 14 2HZ LYS 14 -1.538 5.748 -4.137
107 H VAL 15 H VAL 15 2.992 2.819 0.192
108 HA VAL 15 HA VAL 15 5.138 4.298 1.340
109 HB VAL 15 HB VAL 15 3.271 2.188 2.540
110 HG11 VAL 15 1HG1 VAL 15 5.182 4.232 3.866
111 HG12 VAL 15 2HG1 VAL 15 5.310 2.431 3.948
112 HG13 VAL 15 3HG1 VAL 15 3.930 3.267 4.732
113 HG21 VAL 15 3HG2 VAL 15 3.151 5.280 2.488
114 HG22 VAL 15 1HG2 VAL 15 2.052 4.203 3.429
115 HG23 VAL 15 2HG2 VAL 15 2.027 4.157 1.635
116 H PHE 16 H PHE 16 4.539 0.941 0.260
117 HA PHE 16 HA PHE 16 6.836 -0.154 1.529
118 HB2 PHE 16 2HB PHE 16 5.247 -1.222 -0.889
119 HB3 PHE 16 1HB PHE 16 6.432 -2.166 0.096
120 HD1 PHE 16 1HD PHE 16 5.391 -1.039 2.912
121 HD2 PHE 16 2HD PHE 16 3.476 -2.728 -0.562
122 HE1 PHE 16 1HE PHE 16 3.516 -1.789 4.304
123 HE2 PHE 16 2HE PHE 16 1.600 -3.484 0.854
124 HZ PHE 16 HZ PHE 16 1.610 -3.008 3.289
125 H ASN 17 H ASN 17 6.135 1.358 -1.622
126 HA ASN 17 HA ASN 17 8.591 0.578 -2.841
127 HB2 ASN 17 2HB ASN 17 6.546 2.781 -3.548
128 HB3 ASN 17 1HB ASN 17 7.948 2.319 -4.590
129 HD21 ASN 17 1HD2 ASN 17 5.256 2.210 -5.487
130 HD22 ASN 17 2HD2 ASN 17 4.831 0.557 -5.792
131 H HIS 18 H HIS 18 7.488 3.229 -0.770
132 HA HIS 18 HA HIS 18 9.620 4.999 -1.366
133 HB2 HIS 18 2HB HIS 18 7.450 5.801 -0.394
134 HB3 HIS 18 1HB HIS 18 7.798 4.874 1.101
135 HD1 HIS 18 1HD HIS 18 9.059 7.929 -0.854
136 HD2 HIS 18 2HD HIS 18 9.718 6.028 2.822
137 HE1 HIS 18 1HE HIS 18 10.538 9.449 0.567
138 H GLY 19 H GLY 19 8.966 2.497 1.153
139 HA2 GLY 19 2HA GLY 19 11.340 3.090 2.604
140 HA3 GLY 19 1HA GLY 19 10.189 1.717 2.797
141 H GLU 20 H GLU 20 10.765 1.369 -0.311
142 HA GLU 20 HA GLU 20 12.849 -0.594 0.091
143 HB2 GLU 20 2HB GLU 20 10.785 -1.213 -1.124
144 HB3 GLU 20 1HB GLU 20 11.069 0.089 -2.320
145 HG2 GLU 20 2HG GLU 20 13.188 -1.100 -3.069
146 HG3 GLU 20 1HG GLU 20 12.887 -2.374 -1.827
147 H HIS 21 H HIS 21 12.140 1.950 -2.414
148 HA HIS 21 HA HIS 21 14.858 1.777 -3.224
149 HB2 HIS 21 2HB HIS 21 12.885 1.618 -4.790
150 HB3 HIS 21 1HB HIS 21 12.563 3.354 -4.508
151 HD1 HIS 21 1HD HIS 21 14.897 4.904 -5.229
152 HD2 HIS 21 2HD HIS 21 14.535 1.052 -6.851
153 HE1 HIS 21 1HE HIS 21 16.433 4.752 -7.265
154 H ILE 22 H ILE 22 12.574 4.380 -2.473
155 HA ILE 22 HA ILE 22 14.806 6.288 -2.383
156 HB ILE 22 HB ILE 22 13.158 8.086 -2.656
157 HG12 ILE 22 2HG1 ILE 22 11.077 5.942 -3.425
158 HG13 ILE 22 1HG1 ILE 22 11.126 6.683 -1.786
159 HG21 ILE 22 1HG2 ILE 22 13.127 5.928 -4.859
160 HG22 ILE 22 2HG2 ILE 22 14.494 7.057 -4.516
161 HG23 ILE 22 3HG2 ILE 22 12.910 7.701 -5.075
162 HD11 ILE 22 3HD1 ILE 22 10.766 8.207 -4.445
163 HD12 ILE 22 1HD1 ILE 22 10.864 8.957 -2.807
164 HD13 ILE 22 2HD1 ILE 22 9.497 7.856 -3.215
165 H HIS 23 H HIS 23 14.643 4.654 -0.164
166 HA HIS 23 HA HIS 23 13.167 5.925 1.885
167 HB2 HIS 23 2HB HIS 23 14.382 4.449 3.456
168 HB3 HIS 23 1HB HIS 23 13.650 3.544 2.094
169 HD1 HIS 23 1HD HIS 23 15.377 2.756 0.139
170 HD2 HIS 23 2HD HIS 23 17.197 4.088 3.682
171 HE1 HIS 23 1HE HIS 23 17.809 1.982 0.129
172 H HIS 24 H HIS 24 13.762 7.561 3.230
173 HA HIS 24 HA HIS 24 16.352 8.821 2.675
174 HB2 HIS 24 2HB HIS 24 13.819 9.979 3.965
175 HB3 HIS 24 1HB HIS 24 15.322 10.883 3.553
176 HD1 HIS 24 1HD HIS 24 15.864 10.251 0.675
177 HD2 HIS 24 2HD HIS 24 11.920 10.509 2.084
178 HE1 HIS 24 1HE HIS 24 14.332 10.679 -1.325
179 HN1 NH2 25 1H NH2 25 17.588 8.207 5.924
180 HN2 NH2 25 2H NH2 25 17.898 8.508 4.245
Start of MODEL 2
1 H1 ACE 1 1HY ACE 1 -17.169 -1.316 1.134
2 H2 ACE 1 2HY ACE 1 -16.749 -0.905 -0.573
3 H3 ACE 1 3HY ACE 1 -15.767 -2.120 0.331
4 H PHE 2 H PHE 2 -14.790 0.295 -0.993
5 HA PHE 2 HA PHE 2 -13.531 2.003 -0.819
6 HB2 PHE 2 2HB PHE 2 -14.778 2.686 1.911
7 HB3 PHE 2 1HB PHE 2 -13.701 3.758 0.938
8 HD1 PHE 2 1HD PHE 2 -14.432 4.261 -1.501
9 HD2 PHE 2 2HD PHE 2 -17.101 2.723 1.499
10 HE1 PHE 2 1HE PHE 2 -16.371 5.052 -2.817
11 HE2 PHE 2 2HE PHE 2 -19.037 3.518 0.182
12 HZ PHE 2 HZ PHE 2 -18.677 4.679 -1.981
13 H GLU 3 H GLU 3 -13.296 1.609 2.726
14 HA GLU 3 HA GLU 3 -10.464 1.292 2.492
15 HB2 GLU 3 2HB GLU 3 -12.379 1.336 4.889
16 HB3 GLU 3 1HB GLU 3 -10.618 1.034 5.051
17 HG2 GLU 3 2HG GLU 3 -10.972 3.347 5.561
18 HG3 GLU 3 1HG GLU 3 -10.092 3.233 3.997
19 H ASP 4 H ASP 4 -13.226 -0.849 2.639
20 HA ASP 4 HA ASP 4 -11.819 -3.115 3.642
21 HB2 ASP 4 2HB ASP 4 -14.423 -2.920 1.995
22 HB3 ASP 4 1HB ASP 4 -13.820 -4.418 2.798
23 H LEU 5 H LEU 5 -12.376 -1.562 0.606
24 HA LEU 5 HA LEU 5 -11.136 -3.659 -0.978
25 HB2 LEU 5 2HB LEU 5 -12.040 -0.814 -1.747
26 HB3 LEU 5 1HB LEU 5 -11.509 -2.076 -2.909
27 HG LEU 5 HG LEU 5 -13.988 -2.256 -1.098
28 HD11 LEU 5 1HD1 LEU 5 -14.224 -0.464 -2.801
29 HD12 LEU 5 2HD1 LEU 5 -15.317 -1.854 -3.150
30 HD13 LEU 5 3HD1 LEU 5 -13.804 -1.634 -4.110
31 HD21 LEU 5 3HD2 LEU 5 -13.131 -4.523 -1.647
32 HD22 LEU 5 1HD2 LEU 5 -13.054 -4.093 -3.398
33 HD23 LEU 5 2HD2 LEU 5 -14.646 -4.189 -2.557
34 HA PRO 6 HA PRO 6 -7.234 -1.427 -0.837
35 HB2 PRO 6 2HB PRO 6 -7.150 -1.669 -3.902
36 HB3 PRO 6 1HB PRO 6 -5.841 -2.010 -2.696
37 HG2 PRO 6 2HG PRO 6 -7.267 -4.052 -3.790
38 HG3 PRO 6 1HG PRO 6 -6.981 -4.046 -1.996
39 HD2 PRO 6 2HD PRO 6 -9.493 -3.090 -3.503
40 HD3 PRO 6 1HD PRO 6 -9.365 -4.189 -2.051
41 H ASN 7 H ASN 7 -8.470 0.592 -0.205
42 HA ASN 7 HA ASN 7 -8.088 2.692 -2.200
43 HB2 ASN 7 2HB ASN 7 -10.372 2.705 -1.153
44 HB3 ASN 7 1HB ASN 7 -9.630 2.755 0.476
45 HD21 ASN 7 1HD2 ASN 7 -9.411 4.809 1.345
46 HD22 ASN 7 2HD2 ASN 7 -9.372 6.294 0.452
47 H PHE 8 H PHE 8 -7.828 1.919 1.186
48 HA PHE 8 HA PHE 8 -5.461 3.516 1.591
49 HB2 PHE 8 2HB PHE 8 -7.318 3.352 3.342
50 HB3 PHE 8 1HB PHE 8 -6.895 1.615 3.570
51 HD1 PHE 8 2HD PHE 8 -5.375 5.083 3.570
52 HD2 PHE 8 1HD PHE 8 -5.196 1.084 5.139
53 HE1 PHE 8 2HE PHE 8 -3.556 5.764 5.101
54 HE2 PHE 8 1HE PHE 8 -3.378 1.767 6.671
55 HZ PHE 8 HZ PHE 8 -2.550 4.107 6.650
56 H GLY 9 H GLY 9 -6.380 0.183 0.896
57 HA2 GLY 9 2HA GLY 9 -3.942 -1.015 1.743
58 HA3 GLY 9 1HA GLY 9 -5.258 -1.696 0.714
59 H HIS 10 H HIS 10 -5.062 0.670 -1.151
60 HA HIS 10 HA HIS 10 -2.906 -0.316 -2.806
61 HB2 HIS 10 2HB HIS 10 -5.156 0.201 -3.798
62 HB3 HIS 10 1HB HIS 10 -4.979 1.911 -3.282
63 HD1 HIS 10 1HD HIS 10 -2.855 -0.592 -5.362
64 HD2 HIS 10 2HD HIS 10 -4.016 3.440 -5.376
65 HE1 HIS 10 1HE HIS 10 -1.845 0.518 -7.431
66 H ILE 11 H ILE 11 -3.645 2.357 -0.612
67 HA ILE 11 HA ILE 11 -1.606 4.075 -1.593
68 HB ILE 11 HB ILE 11 -3.843 4.234 0.177
69 HG12 ILE 11 2HG1 ILE 11 -3.412 6.707 -0.044
70 HG13 ILE 11 1HG1 ILE 11 -1.869 6.339 -0.887
71 HG21 ILE 11 1HG2 ILE 11 -2.990 5.577 2.051
72 HG22 ILE 11 2HG2 ILE 11 -1.290 5.293 1.546
73 HG23 ILE 11 3HG2 ILE 11 -2.315 3.915 2.119
74 HD11 ILE 11 3HD1 ILE 11 -3.161 5.181 -2.726
75 HD12 ILE 11 1HD1 ILE 11 -3.736 6.870 -2.487
76 HD13 ILE 11 2HD1 ILE 11 -4.697 5.493 -1.832
77 H GLN 12 H GLN 12 -1.774 1.361 0.572
78 HA GLN 12 HA GLN 12 0.553 1.906 2.069
79 HB2 GLN 12 2HB GLN 12 -1.446 0.479 2.736
80 HB3 GLN 12 1HB GLN 12 -0.886 -0.759 1.567
81 HG2 GLN 12 2HG GLN 12 1.266 -0.990 2.915
82 HG3 GLN 12 1HG GLN 12 0.678 0.297 4.032
83 HE21 GLN 12 1HE2 GLN 12 -0.455 -2.847 2.550
84 HE22 GLN 12 2HE2 GLN 12 -1.232 -3.447 3.979
85 H VAL 13 H VAL 13 -0.015 0.700 -1.155
86 HA VAL 13 HA VAL 13 2.302 -0.905 -1.372
87 HB VAL 13 HB VAL 13 0.562 0.372 -3.543
88 HG11 VAL 13 1HG1 VAL 13 2.756 -0.336 -4.495
89 HG12 VAL 13 2HG1 VAL 13 1.490 -1.514 -4.973
90 HG13 VAL 13 3HG1 VAL 13 2.641 -1.928 -3.648
91 HG21 VAL 13 3HG2 VAL 13 -0.504 -1.918 -3.610
92 HG22 VAL 13 1HG2 VAL 13 -0.781 -1.074 -2.052
93 HG23 VAL 13 2HG2 VAL 13 0.452 -2.389 -2.154
94 H LYS 14 H LYS 14 1.590 2.467 -1.624
95 HA LYS 14 HA LYS 14 3.977 3.154 -3.095
96 HB2 LYS 14 2HB LYS 14 1.959 4.943 -1.620
97 HB3 LYS 14 1HB LYS 14 3.424 5.542 -2.469
98 HG2 LYS 14 2HG LYS 14 1.749 5.931 -3.997
99 HG3 LYS 14 1HG LYS 14 2.554 4.449 -4.614
100 HD2 LYS 14 2HD LYS 14 0.646 3.071 -3.726
101 HD3 LYS 14 1HD LYS 14 -0.049 4.542 -2.961
102 HE2 LYS 14 2HE LYS 14 -1.301 4.030 -5.005
103 HE3 LYS 14 1HE LYS 14 -0.368 5.560 -5.265
104 HZ1 LYS 14 3HZ LYS 14 1.300 4.270 -6.423
105 HZ2 LYS 14 1HZ LYS 14 -0.230 4.078 -7.136
106 HZ3 LYS 14 2HZ LYS 14 0.419 2.839 -6.174
107 H VAL 15 H VAL 15 3.045 2.644 0.262
108 HA VAL 15 HA VAL 15 5.224 4.095 1.401
109 HB VAL 15 HB VAL 15 3.427 1.929 2.611
110 HG11 VAL 15 1HG1 VAL 15 5.333 4.005 3.898
111 HG12 VAL 15 2HG1 VAL 15 5.520 2.208 3.938
112 HG13 VAL 15 3HG1 VAL 15 4.148 2.986 4.797
113 HG21 VAL 15 3HG2 VAL 15 3.222 5.016 2.607
114 HG22 VAL 15 1HG2 VAL 15 2.195 3.900 3.583
115 HG23 VAL 15 2HG2 VAL 15 2.094 3.869 1.793
116 H PHE 16 H PHE 16 4.537 0.778 0.278
117 HA PHE 16 HA PHE 16 6.867 -0.414 1.356
118 HB2 PHE 16 2HB PHE 16 5.066 -1.237 -1.014
119 HB3 PHE 16 1HB PHE 16 6.354 -2.282 -0.315
120 HD1 PHE 16 1HD PHE 16 5.662 -1.488 2.738
121 HD2 PHE 16 2HD PHE 16 3.393 -2.865 -0.658
122 HE1 PHE 16 1HE PHE 16 4.052 -2.552 4.242
123 HE2 PHE 16 2HE PHE 16 1.778 -3.934 0.874
124 HZ PHE 16 HZ PHE 16 2.107 -3.786 3.328
125 H ASN 17 H ASN 17 6.160 1.403 -1.626
126 HA ASN 17 HA ASN 17 8.688 0.599 -2.806
127 HB2 ASN 17 2HB ASN 17 6.506 2.581 -3.736
128 HB3 ASN 17 1HB ASN 17 7.956 2.119 -4.710
129 HD21 ASN 17 1HD2 ASN 17 5.231 1.772 -5.569
130 HD22 ASN 17 2HD2 ASN 17 4.938 0.076 -5.764
131 H HIS 18 H HIS 18 7.598 3.017 -0.595
132 HA HIS 18 HA HIS 18 9.411 5.063 -1.474
133 HB2 HIS 18 2HB HIS 18 7.268 5.637 -0.324
134 HB3 HIS 18 1HB HIS 18 7.835 4.786 1.145
135 HD1 HIS 18 1HD HIS 18 8.573 7.908 -0.967
136 HD2 HIS 18 2HD HIS 18 9.715 6.204 2.685
137 HE1 HIS 18 1HE HIS 18 9.926 9.651 0.325
138 H GLY 19 H GLY 19 9.128 2.962 1.470
139 HA2 GLY 19 2HA GLY 19 11.847 3.630 2.190
140 HA3 GLY 19 1HA GLY 19 10.593 2.731 3.115
141 H GLU 20 H GLU 20 10.497 1.268 0.154
142 HA GLU 20 HA GLU 20 11.064 -0.662 -0.574
143 HB2 GLU 20 2HB GLU 20 13.833 -0.222 0.636
144 HB3 GLU 20 1HB GLU 20 13.406 -1.533 -0.509
145 HG2 GLU 20 2HG GLU 20 13.223 1.491 -1.128
146 HG3 GLU 20 1HG GLU 20 14.565 0.393 -1.617
147 H HIS 21 H HIS 21 9.547 -0.668 1.710
148 HA HIS 21 HA HIS 21 10.496 -2.820 3.339
149 HB2 HIS 21 2HB HIS 21 9.206 -0.934 4.396
150 HB3 HIS 21 1HB HIS 21 7.824 -1.317 3.318
151 HD1 HIS 21 1HD HIS 21 6.144 -2.119 5.078
152 HD2 HIS 21 2HD HIS 21 9.870 -3.990 5.569
153 HE1 HIS 21 1HE HIS 21 5.914 -3.893 6.902
154 H ILE 22 H ILE 22 9.382 -4.861 3.344
155 HA ILE 22 HA ILE 22 8.816 -6.677 2.349
156 HB ILE 22 HB ILE 22 6.628 -5.192 0.849
157 HG12 ILE 22 2HG1 ILE 22 6.456 -4.533 3.203
158 HG13 ILE 22 1HG1 ILE 22 5.132 -5.638 2.720
159 HG21 ILE 22 1HG2 ILE 22 5.482 -7.443 1.056
160 HG22 ILE 22 2HG2 ILE 22 6.984 -8.121 1.791
161 HG23 ILE 22 3HG2 ILE 22 6.993 -7.534 0.089
162 HD11 ILE 22 3HD1 ILE 22 7.611 -6.448 4.385
163 HD12 ILE 22 1HD1 ILE 22 6.271 -7.551 3.890
164 HD13 ILE 22 2HD1 ILE 22 5.945 -6.174 5.000
165 H HIS 23 H HIS 23 10.990 -6.443 1.339
166 HA HIS 23 HA HIS 23 10.866 -6.565 -1.501
167 HB2 HIS 23 2HB HIS 23 11.010 -4.060 -1.032
168 HB3 HIS 23 1HB HIS 23 12.486 -4.361 -0.056
169 HD1 HIS 23 1HD HIS 23 14.653 -4.164 -1.410
170 HD2 HIS 23 2HD HIS 23 11.347 -4.828 -3.906
171 HE1 HIS 23 1HE HIS 23 15.443 -4.004 -3.834
172 H HIS 24 H HIS 24 13.047 -7.214 -2.349
173 HA HIS 24 HA HIS 24 14.203 -9.111 -0.523
174 HB2 HIS 24 2HB HIS 24 13.720 -9.719 -2.907
175 HB3 HIS 24 1HB HIS 24 14.860 -8.444 -3.449
176 HD1 HIS 24 1HD HIS 24 16.229 -10.429 -4.625
177 HD2 HIS 24 2HD HIS 24 16.100 -10.720 -0.439
178 HE1 HIS 24 1HE HIS 24 17.977 -12.142 -3.887
179 HN1 NH2 25 1H NH2 25 15.856 -8.460 0.839
180 HN2 NH2 25 2H NH2 25 17.057 -7.266 0.475
Start of MODEL 3
1 H1 ACE 1 1HY ACE 1 -11.372 8.578 -1.223
2 H2 ACE 1 2HY ACE 1 -10.481 9.148 0.242
3 H3 ACE 1 3HY ACE 1 -10.410 7.409 -0.240
4 H PHE 2 H PHE 2 -11.556 6.182 1.144
5 HA PHE 2 HA PHE 2 -13.015 5.384 2.488
6 HB2 PHE 2 2HB PHE 2 -13.817 8.255 3.229
7 HB3 PHE 2 1HB PHE 2 -14.258 6.763 4.148
8 HD1 PHE 2 2HD PHE 2 -12.348 5.246 4.962
9 HD2 PHE 2 1HD PHE 2 -11.727 9.298 3.662
10 HE1 PHE 2 2HE PHE 2 -10.187 5.303 6.164
11 HE2 PHE 2 1HE PHE 2 -9.568 9.352 4.869
12 HZ PHE 2 HZ PHE 2 -8.792 7.354 6.119
13 H GLU 3 H GLU 3 -13.718 5.280 -0.105
14 HA GLU 3 HA GLU 3 -16.633 5.708 -0.109
15 HB2 GLU 3 2HB GLU 3 -14.698 5.230 -2.451
16 HB3 GLU 3 1HB GLU 3 -16.468 5.539 -2.577
17 HG2 GLU 3 2HG GLU 3 -16.139 7.843 -1.639
18 HG3 GLU 3 1HG GLU 3 -14.370 7.535 -1.485
19 H ASP 4 H ASP 4 -14.647 3.495 0.994
20 HA ASP 4 HA ASP 4 -14.439 1.334 1.152
21 HB2 ASP 4 2HB ASP 4 -17.151 1.008 -0.243
22 HB3 ASP 4 1HB ASP 4 -16.256 -0.268 0.663
23 H LEU 5 H LEU 5 -12.978 2.512 -0.696
24 HA LEU 5 HA LEU 5 -13.231 1.092 -3.206
25 HB2 LEU 5 2HB LEU 5 -11.218 2.795 -3.747
26 HB3 LEU 5 1HB LEU 5 -12.933 3.306 -3.769
27 HG LEU 5 HG LEU 5 -12.764 4.304 -1.542
28 HD11 LEU 5 1HD1 LEU 5 -10.537 4.746 -0.467
29 HD12 LEU 5 2HD1 LEU 5 -9.772 3.558 -1.586
30 HD13 LEU 5 3HD1 LEU 5 -11.009 3.016 -0.401
31 HD21 LEU 5 3HD2 LEU 5 -10.593 5.298 -3.482
32 HD22 LEU 5 1HD2 LEU 5 -11.412 6.260 -2.196
33 HD23 LEU 5 2HD2 LEU 5 -12.361 5.637 -3.594
34 HA PRO 6 HA PRO 6 -9.726 -1.346 -2.036
35 HB2 PRO 6 2HB PRO 6 -8.745 -2.268 -4.466
36 HB3 PRO 6 1HB PRO 6 -10.429 -2.647 -3.942
37 HG2 PRO 6 2HG PRO 6 -9.536 -0.342 -5.766
38 HG3 PRO 6 1HG PRO 6 -10.805 -1.597 -6.098
39 HD2 PRO 6 2HD PRO 6 -11.418 0.898 -5.042
40 HD3 PRO 6 1HD PRO 6 -12.322 -0.600 -4.518
41 H ASN 7 H ASN 7 -9.342 1.682 -2.803
42 HA ASN 7 HA ASN 7 -6.524 1.671 -3.536
43 HB2 ASN 7 2HB ASN 7 -8.486 4.001 -3.156
44 HB3 ASN 7 1HB ASN 7 -6.775 4.166 -3.701
45 HD21 ASN 7 1HD2 ASN 7 -9.897 4.086 -4.887
46 HD22 ASN 7 2HD2 ASN 7 -9.604 3.469 -6.479
47 H PHE 8 H PHE 8 -8.171 1.195 -0.746
48 HA PHE 8 HA PHE 8 -6.682 2.792 1.082
49 HB2 PHE 8 2HB PHE 8 -7.948 -0.012 1.459
50 HB3 PHE 8 1HB PHE 8 -7.314 1.024 2.794
51 HD1 PHE 8 1HD PHE 8 -8.398 3.703 2.257
52 HD2 PHE 8 2HD PHE 8 -10.208 -0.172 1.776
53 HE1 PHE 8 1HE PHE 8 -10.623 4.691 2.627
54 HE2 PHE 8 2HE PHE 8 -12.433 0.823 2.156
55 HZ PHE 8 HZ PHE 8 -12.653 3.249 2.582
56 H GLY 9 H GLY 9 -6.304 -0.414 -0.477
57 HA2 GLY 9 2HA GLY 9 -3.915 -1.054 0.959
58 HA3 GLY 9 1HA GLY 9 -4.727 -1.940 -0.385
59 H HIS 10 H HIS 10 -4.652 0.845 -1.858
60 HA HIS 10 HA HIS 10 -2.210 0.354 -3.254
61 HB2 HIS 10 2HB HIS 10 -4.289 1.116 -4.411
62 HB3 HIS 10 1HB HIS 10 -4.249 2.650 -3.486
63 HD1 HIS 10 1HD HIS 10 -2.376 4.405 -4.262
64 HD2 HIS 10 2HD HIS 10 -2.470 0.901 -6.567
65 HE1 HIS 10 1HE HIS 10 -0.973 4.798 -6.362
66 H ILE 11 H ILE 11 -3.353 2.433 -0.653
67 HA ILE 11 HA ILE 11 -1.259 4.366 -0.809
68 HB ILE 11 HB ILE 11 -3.400 3.689 1.243
69 HG12 ILE 11 2HG1 ILE 11 -2.985 6.233 -0.443
70 HG13 ILE 11 1HG1 ILE 11 -3.946 4.841 -1.035
71 HG21 ILE 11 1HG2 ILE 11 -1.464 4.540 2.552
72 HG22 ILE 11 2HG2 ILE 11 -2.709 5.817 2.447
73 HG23 ILE 11 3HG2 ILE 11 -1.250 5.911 1.396
74 HD11 ILE 11 3HD1 ILE 11 -5.462 6.514 -0.074
75 HD12 ILE 11 1HD1 ILE 11 -4.573 6.503 1.490
76 HD13 ILE 11 2HD1 ILE 11 -5.478 5.036 0.957
77 H GLN 12 H GLN 12 -1.841 1.246 0.860
78 HA GLN 12 HA GLN 12 0.318 1.479 2.650
79 HB2 GLN 12 2HB GLN 12 -0.998 -1.069 1.540
80 HB3 GLN 12 1HB GLN 12 0.063 -0.976 2.987
81 HG2 GLN 12 2HG GLN 12 -2.733 0.292 2.654
82 HG3 GLN 12 1HG GLN 12 -2.306 -1.142 3.647
83 HE21 GLN 12 1HE2 GLN 12 -2.830 2.210 3.779
84 HE22 GLN 12 2HE2 GLN 12 -1.997 2.576 5.253
85 H VAL 13 H VAL 13 -0.027 0.119 -0.648
86 HA VAL 13 HA VAL 13 2.531 -1.042 -0.721
87 HB VAL 13 HB VAL 13 0.458 -0.371 -2.846
88 HG11 VAL 13 1HG1 VAL 13 2.644 -0.353 -4.035
89 HG12 VAL 13 2HG1 VAL 13 1.786 -1.889 -4.386
90 HG13 VAL 13 3HG1 VAL 13 3.144 -1.876 -3.201
91 HG21 VAL 13 3HG2 VAL 13 1.439 -3.028 -1.587
92 HG22 VAL 13 1HG2 VAL 13 0.112 -2.848 -2.794
93 HG23 VAL 13 2HG2 VAL 13 -0.079 -2.180 -1.134
94 H LYS 14 H LYS 14 1.311 2.136 -1.383
95 HA LYS 14 HA LYS 14 3.420 3.075 -2.935
96 HB2 LYS 14 2HB LYS 14 1.058 4.106 -2.560
97 HB3 LYS 14 1HB LYS 14 1.689 4.757 -1.018
98 HG2 LYS 14 2HG LYS 14 1.772 6.488 -2.711
99 HG3 LYS 14 1HG LYS 14 3.470 6.004 -2.372
100 HD2 LYS 14 2HD LYS 14 3.456 4.572 -4.446
101 HD3 LYS 14 1HD LYS 14 1.728 4.970 -4.700
102 HE2 LYS 14 2HE LYS 14 3.159 6.326 -6.222
103 HE3 LYS 14 1HE LYS 14 2.348 7.411 -5.020
104 HZ1 LYS 14 3HZ LYS 14 4.657 7.948 -5.315
105 HZ2 LYS 14 1HZ LYS 14 5.135 6.383 -4.863
106 HZ3 LYS 14 2HZ LYS 14 4.378 7.400 -3.732
107 H VAL 15 H VAL 15 2.929 2.875 0.588
108 HA VAL 15 HA VAL 15 5.166 4.478 1.294
109 HB VAL 15 HB VAL 15 3.424 2.509 2.857
110 HG11 VAL 15 1HG1 VAL 15 5.618 2.645 4.021
111 HG12 VAL 15 2HG1 VAL 15 4.408 3.626 4.911
112 HG13 VAL 15 3HG1 VAL 15 5.622 4.446 3.862
113 HG21 VAL 15 3HG2 VAL 15 2.265 4.582 1.984
114 HG22 VAL 15 1HG2 VAL 15 3.534 5.602 2.747
115 HG23 VAL 15 2HG2 VAL 15 2.429 4.615 3.773
116 H PHE 16 H PHE 16 4.557 0.989 0.712
117 HA PHE 16 HA PHE 16 7.012 0.127 1.842
118 HB2 PHE 16 2HB PHE 16 5.209 -1.306 -0.208
119 HB3 PHE 16 1HB PHE 16 6.496 -2.081 0.795
120 HD1 PHE 16 2HD PHE 16 5.660 -0.481 3.477
121 HD2 PHE 16 1HD PHE 16 3.537 -2.796 0.524
122 HE1 PHE 16 2HE PHE 16 3.933 -1.019 5.132
123 HE2 PHE 16 1HE PHE 16 1.811 -3.335 2.204
124 HZ PHE 16 HZ PHE 16 1.998 -2.440 4.510
125 H ASN 17 H ASN 17 5.971 1.242 -1.345
126 HA ASN 17 HA ASN 17 8.204 0.201 -2.761
127 HB2 ASN 17 2HB ASN 17 5.850 0.616 -3.699
128 HB3 ASN 17 1HB ASN 17 6.173 2.381 -3.587
129 HD21 ASN 17 1HD2 ASN 17 5.591 2.074 -5.967
130 HD22 ASN 17 2HD2 ASN 17 6.870 1.730 -7.086
131 H HIS 18 H HIS 18 7.331 3.213 -1.072
132 HA HIS 18 HA HIS 18 9.453 4.775 -2.155
133 HB2 HIS 18 2HB HIS 18 7.326 5.765 -1.288
134 HB3 HIS 18 1HB HIS 18 7.712 5.176 0.358
135 HD1 HIS 18 1HD HIS 18 9.817 6.472 1.542
136 HD2 HIS 18 2HD HIS 18 8.551 8.132 -2.098
137 HE1 HIS 18 1HE HIS 18 10.837 8.805 1.335
138 H GLY 19 H GLY 19 8.891 2.733 0.727
139 HA2 GLY 19 2HA GLY 19 11.263 3.526 2.072
140 HA3 GLY 19 1HA GLY 19 10.113 2.192 2.456
141 H GLU 20 H GLU 20 10.622 1.326 -0.533
142 HA GLU 20 HA GLU 20 13.042 -0.212 -0.009
143 HB2 GLU 20 2HB GLU 20 11.006 -1.460 -0.704
144 HB3 GLU 20 1HB GLU 20 10.899 -0.487 -2.198
145 HG2 GLU 20 2HG GLU 20 13.179 -1.413 -2.901
146 HG3 GLU 20 1HG GLU 20 13.209 -2.402 -1.395
147 H HIS 21 H HIS 21 11.687 0.925 -3.098
148 HA HIS 21 HA HIS 21 12.403 2.081 -4.740
149 HB2 HIS 21 2HB HIS 21 11.843 3.922 -3.171
150 HB3 HIS 21 1HB HIS 21 13.538 3.958 -2.609
151 HD1 HIS 21 1HD HIS 21 14.191 6.273 -3.477
152 HD2 HIS 21 2HD HIS 21 12.372 3.990 -6.494
153 HE1 HIS 21 1HE HIS 21 14.381 7.558 -5.677
154 H ILE 22 H ILE 22 15.138 3.779 -4.013
155 HA ILE 22 HA ILE 22 16.964 1.699 -4.969
156 HB ILE 22 HB ILE 22 17.278 4.740 -4.930
157 HG12 ILE 22 2HG1 ILE 22 16.802 2.823 -7.293
158 HG13 ILE 22 1HG1 ILE 22 15.570 3.924 -6.586
159 HG21 ILE 22 1HG2 ILE 22 19.385 4.245 -6.218
160 HG22 ILE 22 2HG2 ILE 22 19.068 2.477 -6.071
161 HG23 ILE 22 3HG2 ILE 22 19.442 3.463 -4.609
162 HD11 ILE 22 3HD1 ILE 22 17.002 5.911 -7.164
163 HD12 ILE 22 1HD1 ILE 22 16.491 4.954 -8.604
164 HD13 ILE 22 2HD1 ILE 22 18.173 4.809 -7.983
165 H HIS 23 H HIS 23 17.218 4.623 -3.081
166 HA HIS 23 HA HIS 23 18.365 3.233 -0.835
167 HB2 HIS 23 2HB HIS 23 19.467 5.342 -1.681
168 HB3 HIS 23 1HB HIS 23 17.983 6.256 -1.258
169 HD1 HIS 23 1HD HIS 23 17.634 6.685 1.365
170 HD2 HIS 23 2HD HIS 23 21.111 4.502 0.493
171 HE1 HIS 23 1HE HIS 23 19.067 6.590 3.476
172 H HIS 24 H HIS 24 17.345 3.420 1.290
173 HA HIS 24 HA HIS 24 14.551 3.154 1.110
174 HB2 HIS 24 2HB HIS 24 14.697 2.871 3.642
175 HB3 HIS 24 1HB HIS 24 15.670 1.746 2.647
176 HD1 HIS 24 1HD HIS 24 16.223 4.751 4.965
177 HD2 HIS 24 2HD HIS 24 18.413 1.782 2.969
178 HE1 HIS 24 1HE HIS 24 18.627 4.819 5.829
179 HN1 NH2 25 1H NH2 25 12.958 4.663 1.357
180 HN2 NH2 25 2H NH2 25 13.165 6.256 2.005
Start of MODEL 4
1 H1 ACE 1 1HY ACE 1 -17.787 9.822 -5.101
2 H2 ACE 1 2HY ACE 1 -17.595 8.536 -6.353
3 H3 ACE 1 3HY ACE 1 -19.163 8.715 -5.474
4 H PHE 2 H PHE 2 -18.438 6.240 -5.300
5 HA PHE 2 HA PHE 2 -17.424 5.858 -2.615
6 HB2 PHE 2 2HB PHE 2 -19.550 4.716 -3.307
7 HB3 PHE 2 1HB PHE 2 -18.683 3.874 -4.634
8 HD1 PHE 2 1HD PHE 2 -18.667 4.369 -0.886
9 HD2 PHE 2 2HD PHE 2 -17.654 1.785 -4.170
10 HE1 PHE 2 1HE PHE 2 -18.045 2.583 0.707
11 HE2 PHE 2 2HE PHE 2 -17.024 0.005 -2.575
12 HZ PHE 2 HZ PHE 2 -17.218 0.398 -0.133
13 H GLU 3 H GLU 3 -17.013 4.113 -5.707
14 HA GLU 3 HA GLU 3 -15.322 3.367 -6.846
15 HB2 GLU 3 2HB GLU 3 -14.114 5.516 -6.452
16 HB3 GLU 3 1HB GLU 3 -13.269 4.742 -5.068
17 HG2 GLU 3 2HG GLU 3 -12.311 3.013 -6.606
18 HG3 GLU 3 1HG GLU 3 -13.226 3.716 -7.990
19 H ASP 4 H ASP 4 -14.937 1.218 -6.806
20 HA ASP 4 HA ASP 4 -14.991 -0.047 -4.205
21 HB2 ASP 4 2HB ASP 4 -15.300 -1.204 -7.045
22 HB3 ASP 4 1HB ASP 4 -15.522 -2.119 -5.508
23 H LEU 5 H LEU 5 -12.469 1.168 -5.814
24 HA LEU 5 HA LEU 5 -10.793 -1.143 -6.016
25 HB2 LEU 5 2HB LEU 5 -10.372 1.885 -6.206
26 HB3 LEU 5 1HB LEU 5 -8.950 0.801 -6.085
27 HG LEU 5 HG LEU 5 -9.438 1.547 -8.373
28 HD11 LEU 5 1HD1 LEU 5 -9.634 -1.515 -8.065
29 HD12 LEU 5 2HD1 LEU 5 -8.132 -0.523 -7.918
30 HD13 LEU 5 3HD1 LEU 5 -9.019 -0.593 -9.486
31 HD21 LEU 5 3HD2 LEU 5 -11.937 1.552 -8.381
32 HD22 LEU 5 1HD2 LEU 5 -11.943 -0.252 -8.346
33 HD23 LEU 5 2HD2 LEU 5 -11.240 0.620 -9.754
34 HA PRO 6 HA PRO 6 -9.473 -0.686 -1.703
35 HB2 PRO 6 2HB PRO 6 -7.080 -2.072 -1.706
36 HB3 PRO 6 1HB PRO 6 -8.670 -2.895 -1.917
37 HG2 PRO 6 2HG PRO 6 -6.707 -2.060 -4.115
38 HG3 PRO 6 1HG PRO 6 -7.544 -3.653 -3.898
39 HD2 PRO 6 2HD PRO 6 -8.474 -1.617 -5.582
40 HD3 PRO 6 1HD PRO 6 -9.606 -2.770 -4.733
41 H ASN 7 H ASN 7 -9.277 1.658 -1.875
42 HA ASN 7 HA ASN 7 -7.014 2.804 -3.129
43 HB2 ASN 7 2HB ASN 7 -9.174 4.057 -1.322
44 HB3 ASN 7 1HB ASN 7 -7.979 4.990 -2.303
45 HD21 ASN 7 1HD2 ASN 7 -11.164 4.066 -2.352
46 HD22 ASN 7 2HD2 ASN 7 -11.430 3.917 -4.058
47 H PHE 8 H PHE 8 -7.831 1.830 0.077
48 HA PHE 8 HA PHE 8 -5.720 3.309 1.375
49 HB2 PHE 8 2HB PHE 8 -7.508 1.012 2.418
50 HB3 PHE 8 1HB PHE 8 -6.398 2.024 3.430
51 HD1 PHE 8 1HD PHE 8 -6.752 4.595 3.341
52 HD2 PHE 8 2HD PHE 8 -9.714 1.763 2.043
53 HE1 PHE 8 1HE PHE 8 -8.506 6.325 3.568
54 HE2 PHE 8 2HE PHE 8 -11.467 3.494 2.271
55 HZ PHE 8 HZ PHE 8 -10.866 5.779 3.030
56 H GLY 9 H GLY 9 -6.175 0.244 -0.263
57 HA2 GLY 9 2HA GLY 9 -3.866 -1.025 0.887
58 HA3 GLY 9 1HA GLY 9 -4.942 -1.575 -0.453
59 H HIS 10 H HIS 10 -4.557 1.223 -1.724
60 HA HIS 10 HA HIS 10 -2.204 0.531 -3.246
61 HB2 HIS 10 2HB HIS 10 -4.099 2.945 -3.461
62 HB3 HIS 10 1HB HIS 10 -2.765 2.553 -4.604
63 HD1 HIS 10 1HD HIS 10 -3.370 -0.557 -4.911
64 HD2 HIS 10 2HD HIS 10 -6.210 2.515 -5.229
65 HE1 HIS 10 1HE HIS 10 -5.307 -1.408 -6.343
66 H ILE 11 H ILE 11 -3.153 2.641 -0.599
67 HA ILE 11 HA ILE 11 -0.877 4.385 -0.794
68 HB ILE 11 HB ILE 11 -3.088 3.979 1.261
69 HG12 ILE 11 2HG1 ILE 11 -2.422 6.388 -0.547
70 HG13 ILE 11 1HG1 ILE 11 -3.560 5.092 -1.031
71 HG21 ILE 11 1HG2 ILE 11 -0.730 5.988 1.333
72 HG22 ILE 11 2HG2 ILE 11 -1.062 4.679 2.532
73 HG23 ILE 11 3HG2 ILE 11 -2.181 6.064 2.399
74 HD11 ILE 11 3HD1 ILE 11 -4.996 5.596 0.985
75 HD12 ILE 11 1HD1 ILE 11 -4.839 6.987 -0.149
76 HD13 ILE 11 2HD1 ILE 11 -3.907 6.976 1.391
77 H GLN 12 H GLN 12 -1.811 1.340 0.788
78 HA GLN 12 HA GLN 12 0.208 1.290 2.726
79 HB2 GLN 12 2HB GLN 12 -1.917 -0.066 2.729
80 HB3 GLN 12 1HB GLN 12 -1.270 -1.040 1.371
81 HG2 GLN 12 2HG GLN 12 0.651 -1.783 2.862
82 HG3 GLN 12 1HG GLN 12 -0.052 -0.824 4.216
83 HE21 GLN 12 1HE2 GLN 12 -2.524 -1.335 4.611
84 HE22 GLN 12 2HE2 GLN 12 -2.972 -3.008 4.588
85 H VAL 13 H VAL 13 -0.003 0.086 -0.649
86 HA VAL 13 HA VAL 13 2.537 -1.210 -0.527
87 HB VAL 13 HB VAL 13 0.525 -0.735 -2.767
88 HG11 VAL 13 1HG1 VAL 13 2.749 -0.995 -3.845
89 HG12 VAL 13 2HG1 VAL 13 1.830 -2.526 -4.015
90 HG13 VAL 13 3HG1 VAL 13 3.136 -2.404 -2.780
91 HG21 VAL 13 3HG2 VAL 13 1.295 -3.224 -1.088
92 HG22 VAL 13 1HG2 VAL 13 0.067 -3.179 -2.405
93 HG23 VAL 13 2HG2 VAL 13 -0.211 -2.265 -0.884
94 H LYS 14 H LYS 14 1.427 1.989 -1.141
95 HA LYS 14 HA LYS 14 3.558 2.801 -2.853
96 HB2 LYS 14 2HB LYS 14 1.498 3.973 -3.031
97 HB3 LYS 14 1HB LYS 14 1.370 4.224 -1.267
98 HG2 LYS 14 2HG LYS 14 3.704 5.517 -2.742
99 HG3 LYS 14 1HG LYS 14 2.048 6.175 -2.958
100 HD2 LYS 14 2HD LYS 14 1.751 6.463 -0.530
101 HD3 LYS 14 1HD LYS 14 3.355 5.746 -0.208
102 HE2 LYS 14 2HE LYS 14 3.502 8.211 -0.037
103 HE3 LYS 14 1HE LYS 14 4.474 7.642 -1.455
104 HZ1 LYS 14 3HZ LYS 14 1.721 8.766 -1.545
105 HZ2 LYS 14 1HZ LYS 14 2.628 8.234 -2.878
106 HZ3 LYS 14 2HZ LYS 14 3.157 9.568 -1.970
107 H VAL 15 H VAL 15 3.013 2.503 0.650
108 HA VAL 15 HA VAL 15 5.321 4.015 1.392
109 HB VAL 15 HB VAL 15 3.502 2.082 2.897
110 HG11 VAL 15 1HG1 VAL 15 5.720 1.981 4.011
111 HG12 VAL 15 2HG1 VAL 15 4.615 3.005 4.985
112 HG13 VAL 15 3HG1 VAL 15 5.868 3.782 3.949
113 HG21 VAL 15 3HG2 VAL 15 2.693 4.206 3.951
114 HG22 VAL 15 1HG2 VAL 15 2.499 4.293 2.167
115 HG23 VAL 15 2HG2 VAL 15 3.858 5.160 2.961
116 H PHE 16 H PHE 16 4.586 0.639 0.485
117 HA PHE 16 HA PHE 16 7.111 -0.342 1.427
118 HB2 PHE 16 2HB PHE 16 5.077 -1.626 -0.495
119 HB3 PHE 16 1HB PHE 16 6.490 -2.467 0.253
120 HD1 PHE 16 1HD PHE 16 6.100 -1.144 3.146
121 HD2 PHE 16 2HD PHE 16 3.499 -3.154 0.355
122 HE1 PHE 16 1HE PHE 16 4.692 -1.903 4.998
123 HE2 PHE 16 2HE PHE 16 2.090 -3.912 2.235
124 HZ PHE 16 HZ PHE 16 2.680 -3.286 4.562
125 H ASN 17 H ASN 17 6.094 1.423 -1.366
126 HA ASN 17 HA ASN 17 8.310 0.421 -2.980
127 HB2 ASN 17 2HB ASN 17 6.168 2.583 -3.530
128 HB3 ASN 17 1HB ASN 17 7.455 2.098 -4.702
129 HD21 ASN 17 1HD2 ASN 17 4.631 1.944 -5.223
130 HD22 ASN 17 2HD2 ASN 17 4.213 0.279 -5.456
131 H HIS 18 H HIS 18 7.201 3.525 -1.462
132 HA HIS 18 HA HIS 18 9.448 4.968 -2.280
133 HB2 HIS 18 2HB HIS 18 7.211 5.954 -1.636
134 HB3 HIS 18 1HB HIS 18 7.539 5.502 0.066
135 HD1 HIS 18 1HD HIS 18 8.821 7.868 -2.681
136 HD2 HIS 18 2HD HIS 18 9.333 7.194 1.422
137 HE1 HIS 18 1HE HIS 18 10.170 9.816 -1.723
138 H GLY 19 H GLY 19 8.585 3.257 0.761
139 HA2 GLY 19 2HA GLY 19 11.063 4.042 2.020
140 HA3 GLY 19 1HA GLY 19 9.669 3.116 2.684
141 H GLU 20 H GLU 20 10.015 1.451 -0.055
142 HA GLU 20 HA GLU 20 10.793 -0.482 -0.577
143 HB2 GLU 20 2HB GLU 20 13.391 0.469 0.703
144 HB3 GLU 20 1HB GLU 20 13.251 -1.096 -0.152
145 HG2 GLU 20 2HG GLU 20 12.594 1.620 -1.469
146 HG3 GLU 20 1HG GLU 20 14.204 0.814 -1.540
147 H HIS 21 H HIS 21 9.080 -0.661 1.372
148 HA HIS 21 HA HIS 21 8.246 -1.856 2.923
149 HB2 HIS 21 2HB HIS 21 8.773 -3.647 1.287
150 HB3 HIS 21 1HB HIS 21 10.329 -3.949 2.115
151 HD1 HIS 21 1HD HIS 21 9.437 -6.442 2.448
152 HD2 HIS 21 2HD HIS 21 7.182 -3.575 4.533
153 HE1 HIS 21 1HE HIS 21 7.984 -7.652 4.165
154 H ILE 22 H ILE 22 10.430 -3.942 4.227
155 HA ILE 22 HA ILE 22 11.334 -2.070 6.282
156 HB ILE 22 HB ILE 22 11.904 -3.962 7.691
157 HG12 ILE 22 2HG1 ILE 22 10.464 -5.785 5.650
158 HG13 ILE 22 1HG1 ILE 22 12.248 -5.716 5.888
159 HG21 ILE 22 1HG2 ILE 22 8.967 -3.956 6.722
160 HG22 ILE 22 2HG2 ILE 22 9.719 -2.723 7.801
161 HG23 ILE 22 3HG2 ILE 22 9.563 -4.425 8.356
162 HD11 ILE 22 3HD1 ILE 22 11.944 -6.404 8.286
163 HD12 ILE 22 1HD1 ILE 22 11.318 -7.621 7.113
164 HD13 ILE 22 2HD1 ILE 22 10.168 -6.558 8.001
165 H HIS 23 H HIS 23 12.230 -4.331 3.814
166 HA HIS 23 HA HIS 23 14.593 -2.919 3.272
167 HB2 HIS 23 2HB HIS 23 15.587 -4.374 5.084
168 HB3 HIS 23 1HB HIS 23 14.918 -5.827 4.273
169 HD1 HIS 23 1HD HIS 23 17.317 -2.902 3.448
170 HD2 HIS 23 2HD HIS 23 16.768 -6.938 2.418
171 HE1 HIS 23 1HE HIS 23 19.225 -3.605 1.902
172 H HIS 24 H HIS 24 14.843 -3.078 1.099
173 HA HIS 24 HA HIS 24 14.488 -3.569 -0.967
174 HB2 HIS 24 2HB HIS 24 16.124 -5.333 -0.309
175 HB3 HIS 24 1HB HIS 24 14.766 -6.478 -0.065
176 HD1 HIS 24 1HD HIS 24 16.017 -4.199 -2.955
177 HD2 HIS 24 2HD HIS 24 14.368 -8.005 -2.328
178 HE1 HIS 24 1HE HIS 24 15.870 -5.384 -5.214
179 HN1 NH2 25 1H NH2 25 12.142 -2.761 -0.453
180 HN2 NH2 25 2H NH2 25 10.868 -3.819 -0.963
Start of MODEL 5
1 H1 ACE 1 1HY ACE 1 -23.472 -3.843 -0.158
2 H2 ACE 1 2HY ACE 1 -22.357 -5.259 -0.265
3 H3 ACE 1 3HY ACE 1 -21.899 -3.823 0.730
4 H PHE 2 H PHE 2 -22.189 -1.644 -0.738
5 HA PHE 2 HA PHE 2 -20.881 -2.061 -3.324
6 HB2 PHE 2 2HB PHE 2 -22.952 -0.571 -3.251
7 HB3 PHE 2 1HB PHE 2 -22.085 0.516 -2.108
8 HD1 PHE 2 2HD PHE 2 -21.787 -1.085 -5.523
9 HD2 PHE 2 1HD PHE 2 -20.736 2.244 -3.012
10 HE1 PHE 2 2HE PHE 2 -20.758 0.056 -7.462
11 HE2 PHE 2 1HE PHE 2 -19.707 3.381 -4.953
12 HZ PHE 2 HZ PHE 2 -19.715 2.289 -7.181
13 H GLU 3 H GLU 3 -18.831 -1.328 -3.636
14 HA GLU 3 HA GLU 3 -16.798 -0.646 -3.289
15 HB2 GLU 3 2HB GLU 3 -17.887 1.528 -2.834
16 HB3 GLU 3 1HB GLU 3 -17.798 1.213 -1.079
17 HG2 GLU 3 2HG GLU 3 -15.327 1.237 -2.959
18 HG3 GLU 3 1HG GLU 3 -15.989 2.727 -2.198
19 H ASP 4 H ASP 4 -16.032 -2.665 -2.776
20 HA ASP 4 HA ASP 4 -15.321 -3.040 0.058
21 HB2 ASP 4 2HB ASP 4 -16.012 -5.216 -2.029
22 HB3 ASP 4 1HB ASP 4 -15.404 -5.526 -0.355
23 H LEU 5 H LEU 5 -13.932 -1.430 -1.722
24 HA LEU 5 HA LEU 5 -11.887 -3.018 -3.010
25 HB2 LEU 5 2HB LEU 5 -12.958 -1.040 -4.156
26 HB3 LEU 5 1HB LEU 5 -12.358 0.015 -2.834
27 HG LEU 5 HG LEU 5 -9.983 -0.590 -3.495
28 HD11 LEU 5 1HD1 LEU 5 -10.379 -2.750 -4.683
29 HD12 LEU 5 2HD1 LEU 5 -9.563 -1.560 -5.756
30 HD13 LEU 5 3HD1 LEU 5 -11.324 -1.890 -5.956
31 HD21 LEU 5 3HD2 LEU 5 -11.051 1.527 -4.202
32 HD22 LEU 5 1HD2 LEU 5 -11.726 0.725 -5.671
33 HD23 LEU 5 2HD2 LEU 5 -9.942 0.909 -5.481
34 HA PRO 6 HA PRO 6 -9.196 -1.816 0.530
35 HB2 PRO 6 2HB PRO 6 -7.070 -2.980 -1.355
36 HB3 PRO 6 1HB PRO 6 -7.283 -3.239 0.421
37 HG2 PRO 6 2HG PRO 6 -8.038 -5.154 -1.379
38 HG3 PRO 6 1HG PRO 6 -9.124 -4.761 0.021
39 HD2 PRO 6 2HD PRO 6 -9.326 -3.696 -2.863
40 HD3 PRO 6 1HD PRO 6 -10.631 -4.418 -1.808
41 H ASN 7 H ASN 7 -9.625 0.448 0.041
42 HA ASN 7 HA ASN 7 -8.468 1.649 -2.235
43 HB2 ASN 7 2HB ASN 7 -10.715 2.311 -1.215
44 HB3 ASN 7 1HB ASN 7 -9.830 2.955 0.208
45 HD21 ASN 7 1HD2 ASN 7 -9.824 3.184 -3.441
46 HD22 ASN 7 2HD2 ASN 7 -9.539 4.892 -3.517
47 H PHE 8 H PHE 8 -7.922 1.619 1.194
48 HA PHE 8 HA PHE 8 -5.551 3.299 1.053
49 HB2 PHE 8 2HB PHE 8 -6.884 1.906 3.462
50 HB3 PHE 8 1HB PHE 8 -5.498 3.070 3.556
51 HD1 PHE 8 1HD PHE 8 -5.849 5.390 2.421
52 HD2 PHE 8 2HD PHE 8 -9.086 2.767 3.489
53 HE1 PHE 8 1HE PHE 8 -7.423 7.295 2.337
54 HE2 PHE 8 2HE PHE 8 -10.657 4.676 3.405
55 HZ PHE 8 HZ PHE 8 -9.830 6.942 2.826
56 H GLY 9 H GLY 9 -6.273 0.111 0.404
57 HA2 GLY 9 2HA GLY 9 -3.797 -1.022 1.394
58 HA3 GLY 9 1HA GLY 9 -5.113 -1.788 0.425
59 H HIS 10 H HIS 10 -4.774 1.020 -1.146
60 HA HIS 10 HA HIS 10 -2.793 0.043 -3.044
61 HB2 HIS 10 2HB HIS 10 -4.564 2.562 -3.138
62 HB3 HIS 10 1HB HIS 10 -3.501 1.954 -4.456
63 HD1 HIS 10 1HD HIS 10 -4.330 -1.014 -4.611
64 HD2 HIS 10 2HD HIS 10 -7.077 2.119 -4.116
65 HE1 HIS 10 1HE HIS 10 -6.606 -1.807 -5.464
66 H ILE 11 H ILE 11 -3.439 2.536 -0.597
67 HA ILE 11 HA ILE 11 -1.176 4.153 -1.154
68 HB ILE 11 HB ILE 11 -3.301 4.018 0.993
69 HG12 ILE 11 2HG1 ILE 11 -3.525 6.465 0.346
70 HG13 ILE 11 1HG1 ILE 11 -2.282 6.219 -0.924
71 HG21 ILE 11 1HG2 ILE 11 -0.733 5.722 1.190
72 HG22 ILE 11 2HG2 ILE 11 -1.286 4.451 2.353
73 HG23 ILE 11 3HG2 ILE 11 -2.224 5.965 2.170
74 HD11 ILE 11 3HD1 ILE 11 -4.625 6.218 -1.824
75 HD12 ILE 11 1HD1 ILE 11 -5.031 4.809 -0.782
76 HD13 ILE 11 2HD1 ILE 11 -3.828 4.636 -2.121
77 H GLN 12 H GLN 12 -1.807 1.228 0.668
78 HA GLN 12 HA GLN 12 0.355 1.173 2.396
79 HB2 GLN 12 2HB GLN 12 -1.629 -0.366 2.411
80 HB3 GLN 12 1HB GLN 12 -1.057 -1.097 0.878
81 HG2 GLN 12 2HG GLN 12 1.021 -1.940 2.086
82 HG3 GLN 12 1HG GLN 12 0.414 -1.172 3.600
83 HE21 GLN 12 1HE2 GLN 12 -0.806 -3.373 0.945
84 HE22 GLN 12 2HE2 GLN 12 -1.635 -4.471 1.997
85 H VAL 13 H VAL 13 0.053 0.330 -1.073
86 HA VAL 13 HA VAL 13 2.563 -0.943 -1.240
87 HB VAL 13 HB VAL 13 0.748 0.078 -3.481
88 HG11 VAL 13 1HG1 VAL 13 3.016 -0.492 -4.333
89 HG12 VAL 13 2HG1 VAL 13 1.869 -1.793 -4.790
90 HG13 VAL 13 3HG1 VAL 13 3.005 -2.046 -3.414
91 HG21 VAL 13 3HG2 VAL 13 0.802 -2.619 -1.966
92 HG22 VAL 13 1HG2 VAL 13 -0.132 -2.294 -3.474
93 HG23 VAL 13 2HG2 VAL 13 -0.535 -1.407 -1.970
94 H LYS 14 H LYS 14 1.441 2.315 -1.552
95 HA LYS 14 HA LYS 14 3.582 3.314 -3.143
96 HB2 LYS 14 2HB LYS 14 1.726 4.829 -1.213
97 HB3 LYS 14 1HB LYS 14 2.812 5.586 -2.433
98 HG2 LYS 14 2HG LYS 14 1.527 4.494 -4.273
99 HG3 LYS 14 1HG LYS 14 0.474 3.690 -3.059
100 HD2 LYS 14 2HD LYS 14 -0.207 5.968 -2.193
101 HD3 LYS 14 1HD LYS 14 0.708 6.716 -3.550
102 HE2 LYS 14 2HE LYS 14 -0.771 5.511 -5.205
103 HE3 LYS 14 1HE LYS 14 -1.662 4.728 -3.834
104 HZ1 LYS 14 3HZ LYS 14 -2.318 6.908 -3.082
105 HZ2 LYS 14 1HZ LYS 14 -2.810 6.640 -4.685
106 HZ3 LYS 14 2HZ LYS 14 -1.482 7.648 -4.363
107 H VAL 15 H VAL 15 2.944 3.022 0.358
108 HA VAL 15 HA VAL 15 5.277 4.447 1.163
109 HB VAL 15 HB VAL 15 3.263 2.681 2.633
110 HG11 VAL 15 1HG1 VAL 15 5.384 2.654 3.937
111 HG12 VAL 15 2HG1 VAL 15 4.210 3.752 4.732
112 HG13 VAL 15 3HG1 VAL 15 5.554 4.444 3.751
113 HG21 VAL 15 3HG2 VAL 15 3.639 5.746 2.441
114 HG22 VAL 15 1HG2 VAL 15 2.418 4.898 3.458
115 HG23 VAL 15 2HG2 VAL 15 2.318 4.797 1.669
116 H PHE 16 H PHE 16 4.404 1.113 0.362
117 HA PHE 16 HA PHE 16 6.547 -0.162 1.635
118 HB2 PHE 16 2HB PHE 16 4.367 -1.254 0.850
119 HB3 PHE 16 1HB PHE 16 4.954 -1.103 -0.843
120 HD1 PHE 16 2HD PHE 16 5.960 -2.432 2.540
121 HD2 PHE 16 1HD PHE 16 6.210 -2.907 -1.722
122 HE1 PHE 16 2HE PHE 16 7.100 -4.586 2.857
123 HE2 PHE 16 1HE PHE 16 7.368 -5.075 -1.407
124 HZ PHE 16 HZ PHE 16 7.811 -5.924 0.881
125 H ASN 17 H ASN 17 6.073 1.263 -1.618
126 HA ASN 17 HA ASN 17 8.579 0.270 -2.621
127 HB2 ASN 17 2HB ASN 17 6.520 2.266 -3.761
128 HB3 ASN 17 1HB ASN 17 7.977 1.679 -4.656
129 HD21 ASN 17 1HD2 ASN 17 5.439 1.330 -5.738
130 HD22 ASN 17 2HD2 ASN 17 5.025 -0.353 -5.748
131 H HIS 18 H HIS 18 7.451 3.070 -0.848
132 HA HIS 18 HA HIS 18 9.449 4.882 -1.757
133 HB2 HIS 18 2HB HIS 18 7.268 5.642 -0.784
134 HB3 HIS 18 1HB HIS 18 7.743 4.929 0.792
135 HD1 HIS 18 1HD HIS 18 8.721 7.788 -1.591
136 HD2 HIS 18 2HD HIS 18 9.576 6.432 2.278
137 HE1 HIS 18 1HE HIS 18 10.090 9.594 -0.409
138 H GLY 19 H GLY 19 9.000 2.802 1.170
139 HA2 GLY 19 2HA GLY 19 11.503 3.625 2.281
140 HA3 GLY 19 1HA GLY 19 10.326 2.396 2.874
141 H GLU 20 H GLU 20 10.253 0.897 0.389
142 HA GLU 20 HA GLU 20 11.121 -0.776 -0.617
143 HB2 GLU 20 2HB GLU 20 13.899 0.432 -0.216
144 HB3 GLU 20 1HB GLU 20 13.461 -0.901 -1.349
145 HG2 GLU 20 2HG GLU 20 11.923 0.643 -2.586
146 HG3 GLU 20 1HG GLU 20 12.386 1.994 -1.482
147 H HIS 21 H HIS 21 10.546 -1.020 2.149
148 HA HIS 21 HA HIS 21 12.587 -2.668 3.275
149 HB2 HIS 21 2HB HIS 21 10.803 -2.803 5.210
150 HB3 HIS 21 1HB HIS 21 11.731 -1.305 4.912
151 HD1 HIS 21 1HD HIS 21 8.249 -2.594 3.772
152 HD2 HIS 21 2HD HIS 21 10.363 0.909 4.648
153 HE1 HIS 21 1HE HIS 21 6.621 -0.632 3.587
154 H ILE 22 H ILE 22 11.681 -4.742 4.410
155 HA ILE 22 HA ILE 22 10.501 -6.357 2.323
156 HB ILE 22 HB ILE 22 11.785 -7.163 4.972
157 HG12 ILE 22 2HG1 ILE 22 12.951 -7.107 2.117
158 HG13 ILE 22 1HG1 ILE 22 13.397 -5.998 3.459
159 HG21 ILE 22 1HG2 ILE 22 10.143 -8.857 4.082
160 HG22 ILE 22 2HG2 ILE 22 11.818 -9.460 3.927
161 HG23 ILE 22 3HG2 ILE 22 10.964 -8.812 2.477
162 HD11 ILE 22 3HD1 ILE 22 15.119 -7.712 3.257
163 HD12 ILE 22 1HD1 ILE 22 13.910 -9.038 3.381
164 HD13 ILE 22 2HD1 ILE 22 14.227 -7.970 4.802
165 H HIS 23 H HIS 23 10.208 -5.708 5.744
166 HA HIS 23 HA HIS 23 7.500 -6.674 5.843
167 HB2 HIS 23 2HB HIS 23 9.000 -7.353 7.684
168 HB3 HIS 23 1HB HIS 23 9.359 -5.634 8.057
169 HD1 HIS 23 1HD HIS 23 7.466 -4.329 9.388
170 HD2 HIS 23 2HD HIS 23 6.441 -8.306 8.531
171 HE1 HIS 23 1HE HIS 23 5.381 -4.920 10.739
172 H HIS 24 H HIS 24 5.739 -5.277 5.782
173 HA HIS 24 HA HIS 24 6.285 -2.506 5.315
174 HB2 HIS 24 2HB HIS 24 4.510 -3.716 4.023
175 HB3 HIS 24 1HB HIS 24 3.581 -3.932 5.538
176 HD1 HIS 24 1HD HIS 24 4.937 -1.081 3.317
177 HD2 HIS 24 2HD HIS 24 1.986 -1.725 6.227
178 HE1 HIS 24 1HE HIS 24 3.540 1.042 3.510
179 HN1 NH2 25 1H NH2 25 4.099 -4.241 7.660
180 HN2 NH2 25 2H NH2 25 4.272 -3.085 8.939
Start of MODEL 6
1 H1 ACE 1 1HY ACE 1 -12.663 6.507 -5.237
2 H2 ACE 1 2HY ACE 1 -12.520 4.763 -4.789
3 H3 ACE 1 3HY ACE 1 -11.703 5.386 -6.276
4 H PHE 2 H PHE 2 -12.755 4.135 -7.845
5 HA PHE 2 HA PHE 2 -15.496 4.886 -8.422
6 HB2 PHE 2 2HB PHE 2 -13.455 3.232 -10.044
7 HB3 PHE 2 1HB PHE 2 -15.105 3.710 -10.615
8 HD1 PHE 2 1HD PHE 2 -15.656 6.281 -10.474
9 HD2 PHE 2 2HD PHE 2 -11.668 4.675 -10.526
10 HE1 PHE 2 1HE PHE 2 -14.786 8.460 -11.254
11 HE2 PHE 2 2HE PHE 2 -10.802 6.855 -11.306
12 HZ PHE 2 HZ PHE 2 -12.358 8.752 -11.669
13 H GLU 3 H GLU 3 -16.939 3.781 -7.339
14 HA GLU 3 HA GLU 3 -18.347 2.228 -6.783
15 HB2 GLU 3 2HB GLU 3 -16.693 0.183 -8.340
16 HB3 GLU 3 1HB GLU 3 -18.287 -0.112 -7.554
17 HG2 GLU 3 2HG GLU 3 -19.334 1.633 -9.021
18 HG3 GLU 3 1HG GLU 3 -17.742 1.923 -9.819
19 H ASP 4 H ASP 4 -15.574 0.095 -6.772
20 HA ASP 4 HA ASP 4 -15.266 0.282 -3.873
21 HB2 ASP 4 2HB ASP 4 -15.792 -2.373 -5.385
22 HB3 ASP 4 1HB ASP 4 -15.200 -2.265 -3.682
23 H LEU 5 H LEU 5 -13.490 1.540 -4.975
24 HA LEU 5 HA LEU 5 -11.456 -0.144 -6.204
25 HB2 LEU 5 2HB LEU 5 -12.237 2.069 -7.173
26 HB3 LEU 5 1HB LEU 5 -11.429 2.895 -5.804
27 HG LEU 5 HG LEU 5 -10.005 0.987 -7.765
28 HD11 LEU 5 1HD1 LEU 5 -9.288 2.996 -9.051
29 HD12 LEU 5 2HD1 LEU 5 -10.303 4.049 -7.991
30 HD13 LEU 5 3HD1 LEU 5 -11.082 2.815 -9.052
31 HD21 LEU 5 3HD2 LEU 5 -8.637 1.396 -5.749
32 HD22 LEU 5 1HD2 LEU 5 -8.898 3.177 -5.886
33 HD23 LEU 5 2HD2 LEU 5 -7.937 2.299 -7.132
34 HA PRO 6 HA PRO 6 -9.804 0.200 -1.933
35 HB2 PRO 6 2HB PRO 6 -7.755 -1.643 -2.064
36 HB3 PRO 6 1HB PRO 6 -9.490 -2.131 -2.033
37 HG2 PRO 6 2HG PRO 6 -7.687 -1.852 -4.495
38 HG3 PRO 6 1HG PRO 6 -8.772 -3.233 -4.046
39 HD2 PRO 6 2HD PRO 6 -9.523 -1.176 -5.793
40 HD3 PRO 6 1HD PRO 6 -10.726 -2.019 -4.707
41 H ASN 7 H ASN 7 -9.228 2.472 -2.501
42 HA ASN 7 HA ASN 7 -6.666 2.947 -3.680
43 HB2 ASN 7 2HB ASN 7 -8.729 4.474 -3.950
44 HB3 ASN 7 1HB ASN 7 -8.546 4.919 -2.222
45 HD21 ASN 7 1HD2 ASN 7 -6.561 4.669 -5.284
46 HD22 ASN 7 2HD2 ASN 7 -5.667 6.135 -5.043
47 H PHE 8 H PHE 8 -8.062 2.427 -0.590
48 HA PHE 8 HA PHE 8 -5.939 3.447 1.035
49 HB2 PHE 8 2HB PHE 8 -7.198 2.025 2.842
50 HB3 PHE 8 1HB PHE 8 -8.096 3.402 2.106
51 HD1 PHE 8 2HD PHE 8 -7.832 -0.304 2.266
52 HD2 PHE 8 1HD PHE 8 -9.995 3.037 0.639
53 HE1 PHE 8 2HE PHE 8 -9.663 -1.818 1.583
54 HE2 PHE 8 1HE PHE 8 -11.827 1.520 -0.035
55 HZ PHE 8 HZ PHE 8 -11.664 -0.910 0.431
56 H GLY 9 H GLY 9 -6.732 0.521 -0.668
57 HA2 GLY 9 2HA GLY 9 -4.809 -1.154 0.659
58 HA3 GLY 9 1HA GLY 9 -5.739 -1.467 -0.855
59 H HIS 10 H HIS 10 -4.861 1.101 -2.082
60 HA HIS 10 HA HIS 10 -2.442 0.093 -3.253
61 HB2 HIS 10 2HB HIS 10 -4.088 2.631 -3.793
62 HB3 HIS 10 1HB HIS 10 -2.688 2.085 -4.787
63 HD1 HIS 10 1HD HIS 10 -5.414 2.404 -6.144
64 HD2 HIS 10 2HD HIS 10 -4.101 -1.237 -4.521
65 HE1 HIS 10 1HE HIS 10 -6.657 0.507 -7.323
66 H ILE 11 H ILE 11 -3.417 2.641 -0.969
67 HA ILE 11 HA ILE 11 -1.034 4.148 -1.278
68 HB ILE 11 HB ILE 11 -3.383 4.948 -0.650
69 HG12 ILE 11 2HG1 ILE 11 -1.014 5.995 1.007
70 HG13 ILE 11 1HG1 ILE 11 -1.337 6.370 -0.723
71 HG21 ILE 11 1HG2 ILE 11 -3.639 3.270 1.247
72 HG22 ILE 11 2HG2 ILE 11 -4.039 4.959 1.689
73 HG23 ILE 11 3HG2 ILE 11 -2.474 4.239 2.215
74 HD11 ILE 11 3HD1 ILE 11 -2.223 8.206 0.680
75 HD12 ILE 11 1HD1 ILE 11 -3.195 7.042 1.660
76 HD13 ILE 11 2HD1 ILE 11 -3.602 7.309 -0.070
77 H GLN 12 H GLN 12 -1.923 1.309 0.471
78 HA GLN 12 HA GLN 12 -0.116 1.553 2.650
79 HB2 GLN 12 2HB GLN 12 -2.216 0.166 2.674
80 HB3 GLN 12 1HB GLN 12 -1.514 -0.896 1.411
81 HG2 GLN 12 2HG GLN 12 0.342 -1.546 3.019
82 HG3 GLN 12 1HG GLN 12 -0.395 -0.485 4.276
83 HE21 GLN 12 1HE2 GLN 12 -2.892 -0.948 4.612
84 HE22 GLN 12 2HE2 GLN 12 -3.348 -2.617 4.704
85 H VAL 13 H VAL 13 -0.136 0.122 -0.628
86 HA VAL 13 HA VAL 13 2.313 -1.239 -0.348
87 HB VAL 13 HB VAL 13 0.715 -0.478 -2.836
88 HG11 VAL 13 1HG1 VAL 13 3.048 -2.481 -2.442
89 HG12 VAL 13 2HG1 VAL 13 3.065 -1.006 -3.483
90 HG13 VAL 13 3HG1 VAL 13 2.004 -2.388 -3.909
91 HG21 VAL 13 3HG2 VAL 13 0.824 -3.063 -1.136
92 HG22 VAL 13 1HG2 VAL 13 -0.091 -2.857 -2.674
93 HG23 VAL 13 2HG2 VAL 13 -0.561 -1.916 -1.218
94 H LYS 14 H LYS 14 1.331 1.943 -1.316
95 HA LYS 14 HA LYS 14 3.585 2.785 -2.611
96 HB2 LYS 14 2HB LYS 14 1.217 3.863 -2.399
97 HB3 LYS 14 1HB LYS 14 1.782 4.540 -0.846
98 HG2 LYS 14 2HG LYS 14 1.946 6.225 -2.500
99 HG3 LYS 14 1HG LYS 14 3.636 5.766 -2.148
100 HD2 LYS 14 2HD LYS 14 2.063 4.445 -4.426
101 HD3 LYS 14 1HD LYS 14 2.676 6.129 -4.644
102 HE2 LYS 14 2HE LYS 14 4.378 3.582 -4.283
103 HE3 LYS 14 1HE LYS 14 4.268 4.662 -5.716
104 HZ1 LYS 14 3HZ LYS 14 6.251 5.028 -4.436
105 HZ2 LYS 14 1HZ LYS 14 5.348 5.405 -3.047
106 HZ3 LYS 14 2HZ LYS 14 5.265 6.411 -4.416
107 H VAL 15 H VAL 15 3.013 2.417 0.863
108 HA VAL 15 HA VAL 15 5.047 4.154 1.760
109 HB VAL 15 HB VAL 15 3.849 1.701 3.160
110 HG11 VAL 15 1HG1 VAL 15 4.514 2.971 5.247
111 HG12 VAL 15 2HG1 VAL 15 5.345 4.200 4.223
112 HG13 VAL 15 3HG1 VAL 15 5.942 2.496 4.269
113 HG21 VAL 15 3HG2 VAL 15 2.935 4.654 3.075
114 HG22 VAL 15 1HG2 VAL 15 2.325 3.416 4.235
115 HG23 VAL 15 2HG2 VAL 15 2.032 3.206 2.480
116 H PHE 16 H PHE 16 4.849 0.673 0.925
117 HA PHE 16 HA PHE 16 7.423 0.013 1.874
118 HB2 PHE 16 2HB PHE 16 5.763 -1.483 -0.249
119 HB3 PHE 16 1HB PHE 16 7.070 -2.175 0.789
120 HD1 PHE 16 1HD PHE 16 6.300 -1.078 3.515
121 HD2 PHE 16 2HD PHE 16 3.894 -2.696 0.332
122 HE1 PHE 16 1HE PHE 16 4.555 -1.692 5.138
123 HE2 PHE 16 2HE PHE 16 2.149 -3.309 1.969
124 HZ PHE 16 HZ PHE 16 2.470 -2.801 4.375
125 H ASN 17 H ASN 17 6.068 1.087 -1.231
126 HA ASN 17 HA ASN 17 8.344 0.546 -2.818
127 HB2 ASN 17 2HB ASN 17 5.994 2.498 -3.215
128 HB3 ASN 17 1HB ASN 17 7.220 2.110 -4.485
129 HD21 ASN 17 1HD2 ASN 17 4.550 1.714 -5.036
130 HD22 ASN 17 2HD2 ASN 17 4.193 0.021 -5.132
131 H HIS 18 H HIS 18 7.341 3.220 -0.721
132 HA HIS 18 HA HIS 18 9.105 5.153 -1.804
133 HB2 HIS 18 2HB HIS 18 6.967 5.650 -0.512
134 HB3 HIS 18 1HB HIS 18 7.813 5.113 0.974
135 HD1 HIS 18 1HD HIS 18 7.942 7.850 -1.719
136 HD2 HIS 18 2HD HIS 18 9.576 7.034 2.053
137 HE1 HIS 18 1HE HIS 18 9.128 9.957 -0.903
138 H GLY 19 H GLY 19 9.525 2.406 0.278
139 HA2 GLY 19 2HA GLY 19 11.755 3.371 1.758
140 HA3 GLY 19 1HA GLY 19 11.156 1.681 1.550
141 H GLU 20 H GLU 20 11.236 1.794 -1.400
142 HA GLU 20 HA GLU 20 14.053 1.287 -1.796
143 HB2 GLU 20 2HB GLU 20 11.633 1.045 -3.676
144 HB3 GLU 20 1HB GLU 20 13.333 0.797 -4.191
145 HG2 GLU 20 2HG GLU 20 12.544 -1.385 -3.824
146 HG3 GLU 20 1HG GLU 20 13.588 -1.005 -2.410
147 H HIS 21 H HIS 21 11.605 3.794 -2.494
148 HA HIS 21 HA HIS 21 13.202 5.176 -4.374
149 HB2 HIS 21 2HB HIS 21 10.861 6.218 -2.681
150 HB3 HIS 21 1HB HIS 21 11.546 7.022 -4.133
151 HD1 HIS 21 1HD HIS 21 8.599 6.449 -4.143
152 HD2 HIS 21 2HD HIS 21 11.389 3.690 -5.633
153 HE1 HIS 21 1HE HIS 21 7.403 4.925 -5.811
154 H ILE 22 H ILE 22 13.831 7.524 -3.965
155 HA ILE 22 HA ILE 22 15.069 7.885 -1.360
156 HB ILE 22 HB ILE 22 15.164 9.617 -3.879
157 HG12 ILE 22 2HG1 ILE 22 17.240 7.661 -2.708
158 HG13 ILE 22 1HG1 ILE 22 16.252 7.382 -4.183
159 HG21 ILE 22 1HG2 ILE 22 17.004 10.820 -2.645
160 HG22 ILE 22 2HG2 ILE 22 16.736 9.763 -1.210
161 HG23 ILE 22 3HG2 ILE 22 15.464 10.924 -1.742
162 HD11 ILE 22 3HD1 ILE 22 18.488 8.102 -4.857
163 HD12 ILE 22 1HD1 ILE 22 18.393 9.577 -3.832
164 HD13 ILE 22 2HD1 ILE 22 17.310 9.404 -5.266
165 H HIS 23 H HIS 23 13.026 9.500 -3.679
166 HA HIS 23 HA HIS 23 11.033 9.990 -1.700
167 HB2 HIS 23 2HB HIS 23 12.318 12.190 -1.742
168 HB3 HIS 23 1HB HIS 23 12.028 12.284 -3.510
169 HD1 HIS 23 1HD HIS 23 9.940 11.943 -0.263
170 HD2 HIS 23 2HD HIS 23 9.632 13.725 -4.056
171 HE1 HIS 23 1HE HIS 23 7.745 13.246 -0.365
172 H HIS 24 H HIS 24 8.910 10.194 -2.744
173 HA HIS 24 HA HIS 24 8.870 8.709 -5.212
174 HB2 HIS 24 2HB HIS 24 7.272 8.150 -3.375
175 HB3 HIS 24 1HB HIS 24 6.597 9.811 -3.466
176 HD1 HIS 24 1HD HIS 24 4.238 9.130 -4.302
177 HD2 HIS 24 2HD HIS 24 7.275 7.481 -6.685
178 HE1 HIS 24 1HE HIS 24 3.148 8.018 -6.330
179 HN1 NH2 25 1H NH2 25 8.332 11.381 -7.472
180 HN2 NH2 25 2H NH2 25 8.920 9.778 -7.176
Start of MODEL 7
1 H1 ACE 1 1HY ACE 1 -16.978 5.590 -1.422
2 H2 ACE 1 2HY ACE 1 -15.385 6.372 -1.108
3 H3 ACE 1 3HY ACE 1 -15.481 4.590 -1.413
4 H PHE 2 H PHE 2 -15.194 4.919 2.299
5 HA PHE 2 HA PHE 2 -13.606 5.927 0.136
6 HB2 PHE 2 2HB PHE 2 -13.086 6.621 2.455
7 HB3 PHE 2 1HB PHE 2 -12.939 4.904 2.961
8 HD1 PHE 2 2HD PHE 2 -11.422 6.220 -0.273
9 HD2 PHE 2 1HD PHE 2 -10.767 5.170 3.855
10 HE1 PHE 2 2HE PHE 2 -8.996 6.230 -0.648
11 HE2 PHE 2 1HE PHE 2 -8.330 5.216 3.472
12 HZ PHE 2 HZ PHE 2 -7.435 5.721 1.213
13 H GLU 3 H GLU 3 -13.531 2.923 2.194
14 HA GLU 3 HA GLU 3 -12.058 1.603 0.074
15 HB2 GLU 3 2HB GLU 3 -12.549 0.776 2.973
16 HB3 GLU 3 1HB GLU 3 -11.626 -0.173 1.747
17 HG2 GLU 3 2HG GLU 3 -10.035 1.794 1.477
18 HG3 GLU 3 1HG GLU 3 -10.914 2.638 2.806
19 H ASP 4 H ASP 4 -13.679 1.273 -1.376
20 HA ASP 4 HA ASP 4 -15.712 -0.723 -0.758
21 HB2 ASP 4 2HB ASP 4 -16.274 1.124 -2.426
22 HB3 ASP 4 1HB ASP 4 -14.946 0.532 -3.481
23 H LEU 5 H LEU 5 -12.958 -0.133 -2.796
24 HA LEU 5 HA LEU 5 -12.077 -2.924 -2.835
25 HB2 LEU 5 2HB LEU 5 -10.841 -0.345 -4.011
26 HB3 LEU 5 1HB LEU 5 -10.199 -1.997 -4.295
27 HG LEU 5 HG LEU 5 -12.949 -0.951 -5.201
28 HD11 LEU 5 1HD1 LEU 5 -11.980 -0.959 -7.490
29 HD12 LEU 5 2HD1 LEU 5 -10.378 -1.458 -6.828
30 HD13 LEU 5 3HD1 LEU 5 -11.071 0.152 -6.398
31 HD21 LEU 5 3HD2 LEU 5 -13.052 -3.031 -6.596
32 HD22 LEU 5 1HD2 LEU 5 -13.039 -3.408 -4.837
33 HD23 LEU 5 2HD2 LEU 5 -11.539 -3.630 -5.817
34 HA PRO 6 HA PRO 6 -9.195 -1.617 0.462
35 HB2 PRO 6 2HB PRO 6 -6.780 -2.886 -0.117
36 HB3 PRO 6 1HB PRO 6 -8.236 -3.752 0.497
37 HG2 PRO 6 2HG PRO 6 -7.339 -3.477 -2.420
38 HG3 PRO 6 1HG PRO 6 -7.811 -4.985 -1.528
39 HD2 PRO 6 2HD PRO 6 -9.603 -3.628 -3.122
40 HD3 PRO 6 1HD PRO 6 -10.147 -4.355 -1.543
41 H ASN 7 H ASN 7 -9.370 0.637 -0.301
42 HA ASN 7 HA ASN 7 -7.574 1.512 -2.363
43 HB2 ASN 7 2HB ASN 7 -9.700 2.978 -0.677
44 HB3 ASN 7 1HB ASN 7 -8.728 3.773 -1.973
45 HD21 ASN 7 1HD2 ASN 7 -8.766 2.619 -4.183
46 HD22 ASN 7 2HD2 ASN 7 -10.282 1.969 -4.713
47 H PHE 8 H PHE 8 -7.779 1.490 1.081
48 HA PHE 8 HA PHE 8 -5.620 3.382 1.433
49 HB2 PHE 8 2HB PHE 8 -7.532 3.045 3.147
50 HB3 PHE 8 1HB PHE 8 -6.810 1.443 3.527
51 HD1 PHE 8 2HD PHE 8 -5.835 5.092 3.150
52 HD2 PHE 8 1HD PHE 8 -5.218 1.400 5.266
53 HE1 PHE 8 2HE PHE 8 -4.273 6.233 4.687
54 HE2 PHE 8 1HE PHE 8 -3.652 2.545 6.801
55 HZ PHE 8 HZ PHE 8 -3.177 4.963 6.516
56 H GLY 9 H GLY 9 -6.175 -0.018 0.824
57 HA2 GLY 9 2HA GLY 9 -3.590 -0.910 1.716
58 HA3 GLY 9 1HA GLY 9 -4.891 -1.813 0.852
59 H HIS 10 H HIS 10 -4.895 0.661 -1.099
60 HA HIS 10 HA HIS 10 -2.815 -0.333 -2.875
61 HB2 HIS 10 2HB HIS 10 -4.942 1.857 -3.297
62 HB3 HIS 10 1HB HIS 10 -3.774 1.272 -4.536
63 HD1 HIS 10 1HD HIS 10 -4.174 -1.856 -4.016
64 HD2 HIS 10 2HD HIS 10 -7.243 0.951 -4.557
65 HE1 HIS 10 1HE HIS 10 -6.241 -3.091 -4.873
66 H ILE 11 H ILE 11 -3.602 2.310 -0.683
67 HA ILE 11 HA ILE 11 -1.549 4.069 -1.598
68 HB ILE 11 HB ILE 11 -3.836 4.107 0.198
69 HG12 ILE 11 2HG1 ILE 11 -3.635 6.585 -0.173
70 HG13 ILE 11 1HG1 ILE 11 -2.078 6.316 -1.030
71 HG21 ILE 11 1HG2 ILE 11 -1.314 5.413 1.397
72 HG22 ILE 11 2HG2 ILE 11 -2.240 4.021 2.092
73 HG23 ILE 11 3HG2 ILE 11 -3.010 5.634 1.950
74 HD11 ILE 11 3HD1 ILE 11 -4.835 5.192 -1.887
75 HD12 ILE 11 1HD1 ILE 11 -3.289 4.965 -2.787
76 HD13 ILE 11 2HD1 ILE 11 -3.999 6.611 -2.616
77 H GLN 12 H GLN 12 -1.801 1.302 0.503
78 HA GLN 12 HA GLN 12 0.460 1.806 2.107
79 HB2 GLN 12 2HB GLN 12 -1.490 0.311 2.664
80 HB3 GLN 12 1HB GLN 12 -0.942 -0.836 1.397
81 HG2 GLN 12 2HG GLN 12 1.197 -1.217 2.687
82 HG3 GLN 12 1HG GLN 12 0.655 -0.013 3.923
83 HE21 GLN 12 1HE2 GLN 12 1.175 -2.314 5.059
84 HE22 GLN 12 2HE2 GLN 12 -0.229 -3.276 5.386
85 H VAL 13 H VAL 13 -0.000 0.647 -1.178
86 HA VAL 13 HA VAL 13 2.394 -0.839 -1.368
87 HB VAL 13 HB VAL 13 0.649 0.393 -3.557
88 HG11 VAL 13 1HG1 VAL 13 2.889 -0.184 -4.475
89 HG12 VAL 13 2HG1 VAL 13 1.696 -1.412 -5.005
90 HG13 VAL 13 3HG1 VAL 13 2.838 -1.797 -3.665
91 HG21 VAL 13 3HG2 VAL 13 -0.311 -1.938 -3.695
92 HG22 VAL 13 1HG2 VAL 13 -0.655 -1.144 -2.125
93 HG23 VAL 13 2HG2 VAL 13 0.636 -2.401 -2.232
94 H LYS 14 H LYS 14 1.500 2.492 -1.716
95 HA LYS 14 HA LYS 14 3.847 3.344 -3.120
96 HB2 LYS 14 2HB LYS 14 1.640 4.841 -1.623
97 HB3 LYS 14 1HB LYS 14 3.117 5.690 -2.171
98 HG2 LYS 14 2HG LYS 14 1.399 6.104 -3.725
99 HG3 LYS 14 1HG LYS 14 2.679 5.142 -4.528
100 HD2 LYS 14 2HD LYS 14 0.251 3.682 -3.392
101 HD3 LYS 14 1HD LYS 14 0.021 4.725 -4.835
102 HE2 LYS 14 2HE LYS 14 1.764 3.483 -6.107
103 HE3 LYS 14 1HE LYS 14 2.029 2.377 -4.701
104 HZ1 LYS 14 3HZ LYS 14 -0.270 1.709 -4.864
105 HZ2 LYS 14 1HZ LYS 14 0.554 1.438 -6.323
106 HZ3 LYS 14 2HZ LYS 14 -0.519 2.747 -6.185
107 H VAL 15 H VAL 15 2.920 2.911 0.290
108 HA VAL 15 HA VAL 15 5.144 4.326 1.364
109 HB VAL 15 HB VAL 15 3.236 2.280 2.612
110 HG11 VAL 15 1HG1 VAL 15 5.316 2.438 3.975
111 HG12 VAL 15 2HG1 VAL 15 3.991 3.330 4.795
112 HG13 VAL 15 3HG1 VAL 15 5.260 4.243 3.897
113 HG21 VAL 15 3HG2 VAL 15 2.056 4.307 1.742
114 HG22 VAL 15 1HG2 VAL 15 3.242 5.375 2.581
115 HG23 VAL 15 2HG2 VAL 15 2.117 4.338 3.535
116 H PHE 16 H PHE 16 4.394 0.988 0.375
117 HA PHE 16 HA PHE 16 6.595 -0.246 1.597
118 HB2 PHE 16 2HB PHE 16 4.458 -1.418 0.861
119 HB3 PHE 16 1HB PHE 16 4.947 -1.171 -0.850
120 HD1 PHE 16 1HD PHE 16 5.898 -2.832 2.383
121 HD2 PHE 16 2HD PHE 16 6.559 -2.637 -1.860
122 HE1 PHE 16 1HE PHE 16 7.228 -4.917 2.490
123 HE2 PHE 16 2HE PHE 16 7.895 -4.718 -1.746
124 HZ PHE 16 HZ PHE 16 8.235 -5.858 0.431
125 H ASN 17 H ASN 17 6.079 1.389 -1.534
126 HA ASN 17 HA ASN 17 8.524 0.445 -2.698
127 HB2 ASN 17 2HB ASN 17 6.550 2.672 -3.524
128 HB3 ASN 17 1HB ASN 17 7.964 2.146 -4.518
129 HD21 ASN 17 1HD2 ASN 17 5.331 2.070 -5.515
130 HD22 ASN 17 2HD2 ASN 17 4.858 0.421 -5.765
131 H HIS 18 H HIS 18 7.471 3.172 -0.713
132 HA HIS 18 HA HIS 18 9.478 4.990 -1.466
133 HB2 HIS 18 2HB HIS 18 7.306 5.635 -0.367
134 HB3 HIS 18 1HB HIS 18 7.874 4.858 1.146
135 HD1 HIS 18 1HD HIS 18 8.667 7.841 -1.147
136 HD2 HIS 18 2HD HIS 18 9.728 6.360 2.626
137 HE1 HIS 18 1HE HIS 18 10.023 9.644 0.055
138 H GLY 19 H GLY 19 9.148 2.650 1.269
139 HA2 GLY 19 2HA GLY 19 11.749 3.285 2.303
140 HA3 GLY 19 1HA GLY 19 10.598 1.983 2.798
141 H GLU 20 H GLU 20 10.186 0.764 0.324
142 HA GLU 20 HA GLU 20 10.850 -0.731 -1.028
143 HB2 GLU 20 2HB GLU 20 12.301 1.060 -2.006
144 HB3 GLU 20 1HB GLU 20 13.679 0.414 -1.056
145 HG2 GLU 20 2HG GLU 20 13.417 -1.813 -2.248
146 HG3 GLU 20 1HG GLU 20 12.026 -1.140 -3.176
147 H HIS 21 H HIS 21 10.320 -1.981 0.920
148 HA HIS 21 HA HIS 21 12.481 -2.891 2.514
149 HB2 HIS 21 2HB HIS 21 9.562 -3.781 2.555
150 HB3 HIS 21 1HB HIS 21 10.784 -4.065 3.846
151 HD1 HIS 21 1HD HIS 21 11.603 -1.731 5.103
152 HD2 HIS 21 2HD HIS 21 8.333 -1.352 2.519
153 HE1 HIS 21 1HE HIS 21 10.479 0.515 5.582
154 H ILE 22 H ILE 22 13.180 -5.054 2.752
155 HA ILE 22 HA ILE 22 12.461 -6.919 0.611
156 HB ILE 22 HB ILE 22 14.837 -6.959 2.540
157 HG12 ILE 22 2HG1 ILE 22 15.138 -5.105 0.973
158 HG13 ILE 22 1HG1 ILE 22 16.270 -6.451 0.623
159 HG21 ILE 22 1HG2 ILE 22 14.068 -8.782 0.158
160 HG22 ILE 22 2HG2 ILE 22 14.121 -9.243 1.899
161 HG23 ILE 22 3HG2 ILE 22 15.641 -8.826 1.039
162 HD11 ILE 22 3HD1 ILE 22 15.404 -5.473 -1.479
163 HD12 ILE 22 1HD1 ILE 22 13.705 -5.791 -0.981
164 HD13 ILE 22 2HD1 ILE 22 14.824 -7.168 -1.316
165 H HIS 23 H HIS 23 13.269 -6.591 3.986
166 HA HIS 23 HA HIS 23 10.896 -7.983 4.779
167 HB2 HIS 23 2HB HIS 23 12.711 -9.761 4.875
168 HB3 HIS 23 1HB HIS 23 13.684 -8.671 5.916
169 HD1 HIS 23 1HD HIS 23 10.126 -10.218 5.958
170 HD2 HIS 23 2HD HIS 23 13.228 -9.323 8.649
171 HE1 HIS 23 1HE HIS 23 9.435 -11.023 8.281
172 H HIS 24 H HIS 24 10.201 -7.248 6.902
173 HA HIS 24 HA HIS 24 11.172 -4.573 7.449
174 HB2 HIS 24 2HB HIS 24 8.822 -6.159 8.620
175 HB3 HIS 24 1HB HIS 24 9.225 -4.451 9.024
176 HD1 HIS 24 1HD HIS 24 9.283 -2.829 6.693
177 HD2 HIS 24 2HD HIS 24 7.049 -6.378 6.530
178 HE1 HIS 24 1HE HIS 24 7.634 -2.641 4.751
179 HN1 NH2 25 1H NH2 25 10.373 -7.510 9.462
180 HN2 NH2 25 2H NH2 25 11.643 -7.268 10.615
Start of MODEL 8
1 H1 ACE 1 1HY ACE 1 -6.406 3.590 8.433
2 H2 ACE 1 2HY ACE 1 -7.605 4.499 7.437
3 H3 ACE 1 3HY ACE 1 -8.030 3.987 9.117
4 H PHE 2 H PHE 2 -9.845 3.261 7.263
5 HA PHE 2 HA PHE 2 -9.526 0.380 7.061
6 HB2 PHE 2 2HB PHE 2 -11.624 1.320 8.113
7 HB3 PHE 2 1HB PHE 2 -11.983 2.192 6.580
8 HD1 PHE 2 1HD PHE 2 -11.063 -1.335 7.692
9 HD2 PHE 2 2HD PHE 2 -13.553 1.144 5.214
10 HE1 PHE 2 1HE PHE 2 -12.205 -3.346 6.822
11 HE2 PHE 2 2HE PHE 2 -14.693 -0.869 4.346
12 HZ PHE 2 HZ PHE 2 -14.019 -3.120 5.144
13 H GLU 3 H GLU 3 -9.688 -0.719 5.080
14 HA GLU 3 HA GLU 3 -9.100 0.853 2.695
15 HB2 GLU 3 2HB GLU 3 -8.962 -2.176 3.247
16 HB3 GLU 3 1HB GLU 3 -8.697 -1.411 1.642
17 HG2 GLU 3 2HG GLU 3 -6.539 -1.906 2.551
18 HG3 GLU 3 1HG GLU 3 -6.752 -0.121 2.561
19 H ASP 4 H ASP 4 -11.145 1.720 2.381
20 HA ASP 4 HA ASP 4 -13.420 -0.050 2.127
21 HB2 ASP 4 2HB ASP 4 -13.652 2.269 3.201
22 HB3 ASP 4 1HB ASP 4 -13.312 2.986 1.592
23 H LEU 5 H LEU 5 -11.647 2.288 0.244
24 HA LEU 5 HA LEU 5 -12.434 1.084 -2.293
25 HB2 LEU 5 2HB LEU 5 -10.698 3.549 -1.651
26 HB3 LEU 5 1HB LEU 5 -10.901 2.875 -3.305
27 HG LEU 5 HG LEU 5 -13.388 3.221 -3.120
28 HD11 LEU 5 1HD1 LEU 5 -13.747 3.523 -0.696
29 HD12 LEU 5 2HD1 LEU 5 -14.196 5.032 -1.557
30 HD13 LEU 5 3HD1 LEU 5 -12.630 4.941 -0.667
31 HD21 LEU 5 3HD2 LEU 5 -11.872 4.669 -4.449
32 HD22 LEU 5 1HD2 LEU 5 -11.567 5.706 -3.004
33 HD23 LEU 5 2HD2 LEU 5 -13.218 5.629 -3.729
34 HA PRO 6 HA PRO 6 -8.568 -1.136 -2.081
35 HB2 PRO 6 2HB PRO 6 -8.218 -2.020 -4.703
36 HB3 PRO 6 1HB PRO 6 -9.637 -2.552 -3.722
37 HG2 PRO 6 2HG PRO 6 -9.532 -0.216 -5.714
38 HG3 PRO 6 1HG PRO 6 -10.718 -1.588 -5.670
39 HD2 PRO 6 2HD PRO 6 -11.235 0.870 -4.479
40 HD3 PRO 6 1HD PRO 6 -11.806 -0.688 -3.718
41 H ASN 7 H ASN 7 -8.790 1.829 -3.152
42 HA ASN 7 HA ASN 7 -6.198 2.162 -4.417
43 HB2 ASN 7 2HB ASN 7 -8.376 4.231 -3.681
44 HB3 ASN 7 1HB ASN 7 -6.883 4.585 -4.633
45 HD21 ASN 7 1HD2 ASN 7 -6.587 3.023 -6.632
46 HD22 ASN 7 2HD2 ASN 7 -8.004 2.730 -7.586
47 H PHE 8 H PHE 8 -7.876 2.400 -1.422
48 HA PHE 8 HA PHE 8 -5.727 3.765 -0.040
49 HB2 PHE 8 2HB PHE 8 -8.263 4.027 0.547
50 HB3 PHE 8 1HB PHE 8 -8.183 2.359 1.217
51 HD1 PHE 8 2HD PHE 8 -6.830 5.843 1.472
52 HD2 PHE 8 1HD PHE 8 -7.089 1.996 3.364
53 HE1 PHE 8 2HE PHE 8 -5.884 6.798 3.549
54 HE2 PHE 8 1HE PHE 8 -6.125 2.943 5.430
55 HZ PHE 8 HZ PHE 8 -5.527 5.350 5.533
56 H GLY 9 H GLY 9 -6.623 0.609 -1.153
57 HA2 GLY 9 2HA GLY 9 -5.085 -0.874 0.772
58 HA3 GLY 9 1HA GLY 9 -5.805 -1.414 -0.795
59 H HIS 10 H HIS 10 -4.649 0.784 -2.345
60 HA HIS 10 HA HIS 10 -2.064 -0.377 -2.828
61 HB2 HIS 10 2HB HIS 10 -3.508 1.944 -4.238
62 HB3 HIS 10 1HB HIS 10 -1.991 1.151 -4.797
63 HD1 HIS 10 1HD HIS 10 -2.857 -1.858 -4.491
64 HD2 HIS 10 2HD HIS 10 -5.192 1.138 -6.272
65 HE1 HIS 10 1HE HIS 10 -4.477 -2.975 -6.122
66 H ILE 11 H ILE 11 -3.293 2.263 -0.911
67 HA ILE 11 HA ILE 11 -1.048 3.956 -1.363
68 HB ILE 11 HB ILE 11 -3.545 4.518 -0.619
69 HG12 ILE 11 2HG1 ILE 11 -2.659 6.717 0.322
70 HG13 ILE 11 1HG1 ILE 11 -0.997 6.062 0.131
71 HG21 ILE 11 1HG2 ILE 11 -3.793 5.042 1.736
72 HG22 ILE 11 2HG2 ILE 11 -2.101 4.572 2.109
73 HG23 ILE 11 3HG2 ILE 11 -3.296 3.316 1.624
74 HD11 ILE 11 3HD1 ILE 11 -1.732 7.507 -1.814
75 HD12 ILE 11 1HD1 ILE 11 -3.093 6.366 -2.133
76 HD13 ILE 11 2HD1 ILE 11 -1.386 5.824 -2.349
77 H GLN 12 H GLN 12 -1.773 1.248 0.669
78 HA GLN 12 HA GLN 12 0.156 1.769 2.704
79 HB2 GLN 12 2HB GLN 12 -1.236 -0.828 1.819
80 HB3 GLN 12 1HB GLN 12 -0.289 -0.619 3.338
81 HG2 GLN 12 2HG GLN 12 -1.935 1.086 4.148
82 HG3 GLN 12 1HG GLN 12 -2.891 0.910 2.632
83 HE21 GLN 12 1HE2 GLN 12 -3.413 -1.538 2.073
84 HE22 GLN 12 2HE2 GLN 12 -4.012 -2.490 3.390
85 H VAL 13 H VAL 13 0.004 0.180 -0.460
86 HA VAL 13 HA VAL 13 2.501 -1.154 -0.245
87 HB VAL 13 HB VAL 13 0.794 -0.501 -2.708
88 HG11 VAL 13 1HG1 VAL 13 3.083 -2.542 -2.258
89 HG12 VAL 13 2HG1 VAL 13 3.107 -1.133 -3.387
90 HG13 VAL 13 3HG1 VAL 13 1.999 -2.508 -3.699
91 HG21 VAL 13 3HG2 VAL 13 0.836 -2.971 -0.847
92 HG22 VAL 13 1HG2 VAL 13 -0.057 -2.855 -2.409
93 HG23 VAL 13 2HG2 VAL 13 -0.520 -1.795 -1.037
94 H LYS 14 H LYS 14 1.392 2.018 -1.028
95 HA LYS 14 HA LYS 14 3.582 2.779 -2.639
96 HB2 LYS 14 2HB LYS 14 1.145 3.795 -2.506
97 HB3 LYS 14 1HB LYS 14 1.787 4.750 -1.137
98 HG2 LYS 14 2HG LYS 14 1.955 6.116 -3.118
99 HG3 LYS 14 1HG LYS 14 3.631 5.579 -2.754
100 HD2 LYS 14 2HD LYS 14 3.317 3.713 -4.501
101 HD3 LYS 14 1HD LYS 14 1.691 4.386 -4.837
102 HE2 LYS 14 2HE LYS 14 3.257 5.176 -6.564
103 HE3 LYS 14 1HE LYS 14 2.804 6.591 -5.527
104 HZ1 LYS 14 3HZ LYS 14 4.870 6.276 -4.323
105 HZ2 LYS 14 1HZ LYS 14 5.147 6.515 -5.982
106 HZ3 LYS 14 2HZ LYS 14 5.285 4.960 -5.314
107 H VAL 15 H VAL 15 3.021 2.639 0.836
108 HA VAL 15 HA VAL 15 5.097 4.451 1.568
109 HB VAL 15 HB VAL 15 3.781 2.190 3.168
110 HG11 VAL 15 1HG1 VAL 15 5.512 4.614 4.030
111 HG12 VAL 15 2HG1 VAL 15 5.959 2.871 4.185
112 HG13 VAL 15 3HG1 VAL 15 4.602 3.537 5.153
113 HG21 VAL 15 3HG2 VAL 15 2.094 3.835 2.403
114 HG22 VAL 15 1HG2 VAL 15 3.138 5.208 2.934
115 HG23 VAL 15 2HG2 VAL 15 2.422 4.083 4.149
116 H PHE 16 H PHE 16 4.740 0.942 0.966
117 HA PHE 16 HA PHE 16 7.369 0.259 1.755
118 HB2 PHE 16 2HB PHE 16 5.399 -1.345 1.769
119 HB3 PHE 16 1HB PHE 16 5.359 -1.273 -0.028
120 HD1 PHE 16 2HD PHE 16 7.829 -1.895 2.794
121 HD2 PHE 16 1HD PHE 16 6.507 -2.976 -1.152
122 HE1 PHE 16 2HE PHE 16 9.543 -3.674 2.704
123 HE2 PHE 16 1HE PHE 16 8.225 -4.753 -1.239
124 HZ PHE 16 HZ PHE 16 9.748 -5.104 0.687
125 H ASN 17 H ASN 17 5.903 1.584 -1.154
126 HA ASN 17 HA ASN 17 7.890 0.731 -2.978
127 HB2 ASN 17 2HB ASN 17 5.462 1.401 -3.548
128 HB3 ASN 17 1HB ASN 17 5.940 3.108 -3.265
129 HD21 ASN 17 1HD2 ASN 17 6.799 0.136 -5.165
130 HD22 ASN 17 2HD2 ASN 17 7.379 0.962 -6.575
131 H HIS 18 H HIS 18 7.379 3.492 -0.798
132 HA HIS 18 HA HIS 18 9.523 5.068 -1.870
133 HB2 HIS 18 2HB HIS 18 7.945 5.278 0.759
134 HB3 HIS 18 1HB HIS 18 9.086 6.525 0.135
135 HD1 HIS 18 1HD HIS 18 6.106 7.216 0.666
136 HD2 HIS 18 2HD HIS 18 7.602 6.098 -3.094
137 HE1 HIS 18 1HE HIS 18 4.557 8.173 -1.127
138 H GLY 19 H GLY 19 9.324 2.280 0.132
139 HA2 GLY 19 2HA GLY 19 11.629 2.946 1.763
140 HA3 GLY 19 1HA GLY 19 10.587 1.473 1.781
141 H GLU 20 H GLU 20 10.626 0.693 -0.877
142 HA GLU 20 HA GLU 20 13.181 -0.584 -0.875
143 HB2 GLU 20 2HB GLU 20 12.290 -2.074 -2.559
144 HB3 GLU 20 1HB GLU 20 11.106 -1.865 -1.226
145 HG2 GLU 20 2HG GLU 20 9.890 -0.135 -2.709
146 HG3 GLU 20 1HG GLU 20 10.973 -0.630 -4.057
147 H HIS 21 H HIS 21 11.473 1.858 -2.858
148 HA HIS 21 HA HIS 21 13.842 2.185 -4.472
149 HB2 HIS 21 2HB HIS 21 11.890 1.345 -5.804
150 HB3 HIS 21 1HB HIS 21 10.903 2.718 -5.212
151 HD1 HIS 21 1HD HIS 21 11.145 4.915 -6.579
152 HD2 HIS 21 2HD HIS 21 14.103 2.108 -7.569
153 HE1 HIS 21 1HE HIS 21 12.436 5.799 -8.599
154 H ILE 22 H ILE 22 14.158 4.478 -5.100
155 HA ILE 22 HA ILE 22 14.788 6.389 -4.496
156 HB ILE 22 HB ILE 22 12.680 6.816 -5.580
157 HG12 ILE 22 2HG1 ILE 22 13.453 9.006 -3.568
158 HG13 ILE 22 1HG1 ILE 22 14.400 8.557 -5.028
159 HG21 ILE 22 1HG2 ILE 22 10.726 7.682 -4.290
160 HG22 ILE 22 2HG2 ILE 22 11.536 7.262 -2.742
161 HG23 ILE 22 3HG2 ILE 22 11.070 5.970 -3.911
162 HD11 ILE 22 3HD1 ILE 22 11.504 9.638 -5.011
163 HD12 ILE 22 1HD1 ILE 22 12.413 9.111 -6.479
164 HD13 ILE 22 2HD1 ILE 22 12.990 10.521 -5.514
165 H HIS 23 H HIS 23 15.436 4.677 -2.568
166 HA HIS 23 HA HIS 23 16.012 6.299 -0.361
167 HB2 HIS 23 2HB HIS 23 13.681 5.811 0.415
168 HB3 HIS 23 1HB HIS 23 13.884 4.079 -0.001
169 HD1 HIS 23 1HD HIS 23 13.296 3.506 2.521
170 HD2 HIS 23 2HD HIS 23 16.804 5.773 2.108
171 HE1 HIS 23 1HE HIS 23 14.553 3.445 4.745
172 H HIS 24 H HIS 24 15.149 2.904 -1.169
173 HA HIS 24 HA HIS 24 16.246 1.083 -1.440
174 HB2 HIS 24 2HB HIS 24 18.820 2.667 -1.879
175 HB3 HIS 24 1HB HIS 24 18.474 0.987 -2.416
176 HD1 HIS 24 1HD HIS 24 16.316 0.914 -4.249
177 HD2 HIS 24 2HD HIS 24 18.168 4.633 -3.673
178 HE1 HIS 24 1HE HIS 24 15.655 2.441 -6.188
179 HN1 NH2 25 1H NH2 25 16.986 0.920 2.136
180 HN2 NH2 25 2H NH2 25 15.674 1.326 1.077
Start of MODEL 9
1 H1 ACE 1 1HY ACE 1 -6.080 4.645 13.388
2 H2 ACE 1 2HY ACE 1 -4.731 3.969 12.397
3 H3 ACE 1 3HY ACE 1 -5.858 5.184 11.678
4 H PHE 2 H PHE 2 -8.297 4.475 11.828
5 HA PHE 2 HA PHE 2 -8.657 1.589 11.493
6 HB2 PHE 2 2HB PHE 2 -10.737 3.858 11.741
7 HB3 PHE 2 1HB PHE 2 -11.106 2.089 11.677
8 HD1 PHE 2 2HD PHE 2 -9.861 0.602 13.470
9 HD2 PHE 2 1HD PHE 2 -10.480 4.841 13.849
10 HE1 PHE 2 2HE PHE 2 -9.567 0.430 15.921
11 HE2 PHE 2 1HE PHE 2 -10.189 4.663 16.298
12 HZ PHE 2 HZ PHE 2 -9.729 2.458 17.338
13 H GLU 3 H GLU 3 -10.510 1.197 9.817
14 HA GLU 3 HA GLU 3 -11.292 1.146 7.795
15 HB2 GLU 3 2HB GLU 3 -10.067 3.874 7.214
16 HB3 GLU 3 1HB GLU 3 -10.937 2.875 6.017
17 HG2 GLU 3 2HG GLU 3 -12.520 4.455 6.811
18 HG3 GLU 3 1HG GLU 3 -12.981 2.845 7.470
19 H ASP 4 H ASP 4 -10.697 -0.159 6.150
20 HA ASP 4 HA ASP 4 -8.035 0.051 5.068
21 HB2 ASP 4 2HB ASP 4 -7.859 -1.814 6.808
22 HB3 ASP 4 1HB ASP 4 -9.215 -2.660 5.990
23 H LEU 5 H LEU 5 -9.171 1.126 3.491
24 HA LEU 5 HA LEU 5 -11.439 -0.055 2.209
25 HB2 LEU 5 2HB LEU 5 -9.701 2.351 1.378
26 HB3 LEU 5 1HB LEU 5 -11.340 1.974 0.748
27 HG LEU 5 HG LEU 5 -10.634 2.756 3.643
28 HD11 LEU 5 1HD1 LEU 5 -10.295 4.617 2.032
29 HD12 LEU 5 2HD1 LEU 5 -11.696 4.931 3.122
30 HD13 LEU 5 3HD1 LEU 5 -11.979 4.408 1.419
31 HD21 LEU 5 3HD2 LEU 5 -12.665 1.320 3.612
32 HD22 LEU 5 1HD2 LEU 5 -13.402 2.361 2.334
33 HD23 LEU 5 2HD2 LEU 5 -13.095 3.026 3.982
34 HA PRO 6 HA PRO 6 -8.801 -1.932 -0.882
35 HB2 PRO 6 2HB PRO 6 -10.443 -2.169 -3.130
36 HB3 PRO 6 1HB PRO 6 -10.791 -3.056 -1.596
37 HG2 PRO 6 2HG PRO 6 -11.958 -0.360 -2.485
38 HG3 PRO 6 1HG PRO 6 -12.857 -1.836 -1.932
39 HD2 PRO 6 2HD PRO 6 -12.232 0.236 -0.208
40 HD3 PRO 6 1HD PRO 6 -12.159 -1.499 0.356
41 H ASN 7 H ASN 7 -9.329 1.178 -0.797
42 HA ASN 7 HA ASN 7 -7.920 1.862 -3.260
43 HB2 ASN 7 2HB ASN 7 -10.152 3.063 -2.818
44 HB3 ASN 7 1HB ASN 7 -9.438 3.724 -1.309
45 HD21 ASN 7 1HD2 ASN 7 -8.383 5.701 -1.521
46 HD22 ASN 7 2HD2 ASN 7 -7.841 6.409 -3.007
47 H PHE 8 H PHE 8 -8.050 1.768 0.188
48 HA PHE 8 HA PHE 8 -5.670 3.276 0.685
49 HB2 PHE 8 2HB PHE 8 -7.658 3.183 2.292
50 HB3 PHE 8 1HB PHE 8 -7.284 1.446 2.580
51 HD1 PHE 8 1HD PHE 8 -5.402 4.758 2.494
52 HD2 PHE 8 2HD PHE 8 -6.114 1.046 4.549
53 HE1 PHE 8 1HE PHE 8 -3.788 5.413 4.244
54 HE2 PHE 8 2HE PHE 8 -4.517 1.716 6.310
55 HZ PHE 8 HZ PHE 8 -3.343 3.897 6.159
56 H GLY 9 H GLY 9 -6.356 0.093 -0.405
57 HA2 GLY 9 2HA GLY 9 -4.133 -1.229 0.810
58 HA3 GLY 9 1HA GLY 9 -5.185 -1.763 -0.558
59 H HIS 10 H HIS 10 -4.637 0.908 -1.935
60 HA HIS 10 HA HIS 10 -2.219 0.113 -3.302
61 HB2 HIS 10 2HB HIS 10 -4.098 2.511 -3.764
62 HB3 HIS 10 1HB HIS 10 -2.737 2.013 -4.829
63 HD1 HIS 10 1HD HIS 10 -6.192 0.752 -3.713
64 HD2 HIS 10 2HD HIS 10 -3.314 0.034 -6.680
65 HE1 HIS 10 1HE HIS 10 -7.205 -0.841 -5.432
66 H ILE 11 H ILE 11 -3.348 2.380 -0.875
67 HA ILE 11 HA ILE 11 -1.181 4.250 -1.192
68 HB ILE 11 HB ILE 11 -3.522 4.025 0.741
69 HG12 ILE 11 2HG1 ILE 11 -2.861 6.041 -1.502
70 HG13 ILE 11 1HG1 ILE 11 -3.994 4.664 -1.688
71 HG21 ILE 11 1HG2 ILE 11 -2.845 6.325 1.562
72 HG22 ILE 11 2HG2 ILE 11 -1.327 6.204 0.596
73 HG23 ILE 11 3HG2 ILE 11 -1.637 5.083 1.979
74 HD11 ILE 11 3HD1 ILE 11 -5.293 6.690 -1.303
75 HD12 ILE 11 1HD1 ILE 11 -4.379 7.077 0.195
76 HD13 ILE 11 2HD1 ILE 11 -5.454 5.632 0.143
77 H GLN 12 H GLN 12 -2.004 1.365 0.654
78 HA GLN 12 HA GLN 12 -0.128 1.669 2.731
79 HB2 GLN 12 2HB GLN 12 -2.145 0.211 2.832
80 HB3 GLN 12 1HB GLN 12 -1.476 -0.813 1.519
81 HG2 GLN 12 2HG GLN 12 0.415 -1.514 3.042
82 HG3 GLN 12 1HG GLN 12 -0.204 -0.398 4.316
83 HE21 GLN 12 1HE2 GLN 12 -1.448 -3.047 2.118
84 HE22 GLN 12 2HE2 GLN 12 -2.439 -3.815 3.315
85 H VAL 13 H VAL 13 -0.095 0.147 -0.517
86 HA VAL 13 HA VAL 13 2.483 -1.009 -0.165
87 HB VAL 13 HB VAL 13 0.619 -0.741 -2.567
88 HG11 VAL 13 1HG1 VAL 13 3.269 -2.322 -2.273
89 HG12 VAL 13 2HG1 VAL 13 2.916 -1.010 -3.465
90 HG13 VAL 13 3HG1 VAL 13 2.060 -2.580 -3.585
91 HG21 VAL 13 3HG2 VAL 13 0.191 -3.167 -2.085
92 HG22 VAL 13 1HG2 VAL 13 -0.218 -2.169 -0.647
93 HG23 VAL 13 2HG2 VAL 13 1.320 -3.099 -0.681
94 H LYS 14 H LYS 14 1.263 2.072 -1.107
95 HA LYS 14 HA LYS 14 3.313 2.966 -2.740
96 HB2 LYS 14 2HB LYS 14 0.933 4.001 -2.035
97 HB3 LYS 14 1HB LYS 14 1.874 4.811 -0.759
98 HG2 LYS 14 2HG LYS 14 1.782 6.384 -2.546
99 HG3 LYS 14 1HG LYS 14 3.423 5.674 -2.664
100 HD2 LYS 14 2HD LYS 14 2.594 5.767 -4.912
101 HD3 LYS 14 1HD LYS 14 2.495 4.039 -4.414
102 HE2 LYS 14 2HE LYS 14 0.478 4.729 -5.710
103 HE3 LYS 14 1HE LYS 14 0.018 4.288 -4.021
104 HZ1 LYS 14 3HZ LYS 14 -0.008 6.627 -3.476
105 HZ2 LYS 14 1HZ LYS 14 -1.063 6.280 -4.761
106 HZ3 LYS 14 2HZ LYS 14 0.424 7.041 -5.065
107 H VAL 15 H VAL 15 3.018 2.745 0.795
108 HA VAL 15 HA VAL 15 5.248 4.379 1.414
109 HB VAL 15 HB VAL 15 3.828 2.252 3.107
110 HG11 VAL 15 1HG1 VAL 15 4.723 3.644 5.029
111 HG12 VAL 15 2HG1 VAL 15 5.670 4.632 3.855
112 HG13 VAL 15 3HG1 VAL 15 6.040 2.879 4.081
113 HG21 VAL 15 3HG2 VAL 15 3.299 5.278 2.749
114 HG22 VAL 15 1HG2 VAL 15 2.561 4.240 4.024
115 HG23 VAL 15 2HG2 VAL 15 2.193 3.925 2.299
116 H PHE 16 H PHE 16 4.674 0.924 0.752
117 HA PHE 16 HA PHE 16 7.139 -0.023 1.702
118 HB2 PHE 16 2HB PHE 16 5.059 -1.446 1.361
119 HB3 PHE 16 1HB PHE 16 5.258 -1.262 -0.416
120 HD1 PHE 16 2HD PHE 16 7.070 -2.434 2.686
121 HD2 PHE 16 1HD PHE 16 6.633 -2.789 -1.576
122 HE1 PHE 16 2HE PHE 16 8.630 -4.354 2.684
123 HE2 PHE 16 1HE PHE 16 8.196 -4.708 -1.576
124 HZ PHE 16 HZ PHE 16 9.198 -5.493 0.555
125 H ASN 17 H ASN 17 6.003 1.248 -1.461
126 HA ASN 17 HA ASN 17 8.367 0.464 -2.856
127 HB2 ASN 17 2HB ASN 17 6.174 2.494 -3.633
128 HB3 ASN 17 1HB ASN 17 7.446 1.859 -4.743
129 HD21 ASN 17 1HD2 ASN 17 7.436 -0.915 -4.056
130 HD22 ASN 17 2HD2 ASN 17 5.915 -1.594 -4.534
131 H HIS 18 H HIS 18 7.403 3.205 -0.886
132 HA HIS 18 HA HIS 18 9.281 5.055 -1.955
133 HB2 HIS 18 2HB HIS 18 7.200 5.714 -0.680
134 HB3 HIS 18 1HB HIS 18 7.942 5.033 0.801
135 HD1 HIS 18 1HD HIS 18 8.495 7.862 -1.760
136 HD2 HIS 18 2HD HIS 18 9.827 6.672 2.026
137 HE1 HIS 18 1HE HIS 18 9.882 9.774 -0.780
138 H GLY 19 H GLY 19 9.171 2.789 0.854
139 HA2 GLY 19 2HA GLY 19 11.908 3.420 1.562
140 HA3 GLY 19 1HA GLY 19 10.716 2.359 2.395
141 H GLU 20 H GLU 20 11.033 1.846 -1.029
142 HA GLU 20 HA GLU 20 12.301 -0.705 -0.632
143 HB2 GLU 20 2HB GLU 20 10.387 -0.327 -2.202
144 HB3 GLU 20 1HB GLU 20 11.398 0.758 -3.195
145 HG2 GLU 20 2HG GLU 20 12.075 -2.219 -2.636
146 HG3 GLU 20 1HG GLU 20 11.016 -1.687 -3.989
147 H HIS 21 H HIS 21 12.972 2.529 -2.025
148 HA HIS 21 HA HIS 21 15.403 1.794 -3.217
149 HB2 HIS 21 2HB HIS 21 14.286 4.571 -2.580
150 HB3 HIS 21 1HB HIS 21 15.615 4.219 -3.747
151 HD1 HIS 21 1HD HIS 21 14.822 2.642 -5.885
152 HD2 HIS 21 2HD HIS 21 11.742 4.256 -3.551
153 HE1 HIS 21 1HE HIS 21 12.639 2.410 -7.194
154 H ILE 22 H ILE 22 17.349 3.456 -2.792
155 HA ILE 22 HA ILE 22 18.221 3.000 -0.084
156 HB ILE 22 HB ILE 22 19.682 4.216 -2.469
157 HG12 ILE 22 2HG1 ILE 22 19.790 1.376 -1.277
158 HG13 ILE 22 1HG1 ILE 22 19.012 1.829 -2.832
159 HG21 ILE 22 1HG2 ILE 22 21.724 3.863 -1.032
160 HG22 ILE 22 2HG2 ILE 22 20.681 3.260 0.309
161 HG23 ILE 22 3HG2 ILE 22 20.580 4.979 -0.231
162 HD11 ILE 22 3HD1 ILE 22 21.239 2.607 -3.722
163 HD12 ILE 22 1HD1 ILE 22 21.211 0.856 -3.290
164 HD13 ILE 22 2HD1 ILE 22 22.024 2.034 -2.201
165 H HIS 23 H HIS 23 18.392 5.700 -2.302
166 HA HIS 23 HA HIS 23 17.941 7.605 -0.204
167 HB2 HIS 23 2HB HIS 23 19.698 8.122 -1.895
168 HB3 HIS 23 1HB HIS 23 18.462 8.054 -3.193
169 HD1 HIS 23 1HD HIS 23 19.085 10.009 0.095
170 HD2 HIS 23 2HD HIS 23 17.310 10.614 -3.666
171 HE1 HIS 23 1HE HIS 23 18.295 12.434 -0.042
172 H HIS 24 H HIS 24 15.950 8.472 0.224
173 HA HIS 24 HA HIS 24 14.023 8.873 -1.813
174 HB2 HIS 24 2HB HIS 24 12.187 7.537 -0.644
175 HB3 HIS 24 1HB HIS 24 13.373 6.551 -1.545
176 HD1 HIS 24 1HD HIS 24 14.980 5.011 -0.148
177 HD2 HIS 24 2HD HIS 24 12.235 7.128 2.216
178 HE1 HIS 24 1HE HIS 24 14.981 3.980 2.184
179 HN1 NH2 25 1H NH2 25 12.985 10.737 -1.166
180 HN2 NH2 25 2H NH2 25 12.934 11.338 0.458
Start of MODEL 10
1 H1 ACE 1 1HY ACE 1 -17.621 1.891 0.478
2 H2 ACE 1 2HY ACE 1 -16.498 0.532 0.086
3 H3 ACE 1 3HY ACE 1 -15.862 2.034 0.860
4 H PHE 2 H PHE 2 -17.860 1.097 -2.020
5 HA PHE 2 HA PHE 2 -17.933 1.663 -4.077
6 HB2 PHE 2 2HB PHE 2 -16.579 4.336 -3.375
7 HB3 PHE 2 1HB PHE 2 -17.401 3.940 -4.935
8 HD1 PHE 2 2HD PHE 2 -19.867 3.188 -4.817
9 HD2 PHE 2 1HD PHE 2 -17.854 5.161 -1.571
10 HE1 PHE 2 2HE PHE 2 -22.051 3.833 -3.851
11 HE2 PHE 2 1HE PHE 2 -20.040 5.806 -0.609
12 HZ PHE 2 HZ PHE 2 -22.143 5.142 -1.745
13 H GLU 3 H GLU 3 -15.185 3.616 -4.506
14 HA GLU 3 HA GLU 3 -13.138 3.371 -5.174
15 HB2 GLU 3 2HB GLU 3 -13.212 0.384 -4.601
16 HB3 GLU 3 1HB GLU 3 -11.775 1.331 -5.113
17 HG2 GLU 3 2HG GLU 3 -11.900 2.722 -3.060
18 HG3 GLU 3 1HG GLU 3 -13.368 1.830 -2.513
19 H ASP 4 H ASP 4 -12.347 3.457 -7.201
20 HA ASP 4 HA ASP 4 -13.678 1.923 -9.298
21 HB2 ASP 4 2HB ASP 4 -13.470 4.425 -9.616
22 HB3 ASP 4 1HB ASP 4 -11.686 4.269 -9.543
23 H LEU 5 H LEU 5 -10.451 3.100 -8.696
24 HA LEU 5 HA LEU 5 -9.293 0.400 -8.870
25 HB2 LEU 5 2HB LEU 5 -8.006 3.184 -8.764
26 HB3 LEU 5 1HB LEU 5 -7.081 1.689 -8.398
27 HG LEU 5 HG LEU 5 -7.611 0.768 -10.646
28 HD11 LEU 5 1HD1 LEU 5 -8.307 2.332 -12.493
29 HD12 LEU 5 2HD1 LEU 5 -8.738 3.575 -11.259
30 HD13 LEU 5 3HD1 LEU 5 -9.632 2.007 -11.326
31 HD21 LEU 5 3HD2 LEU 5 -6.136 3.476 -10.628
32 HD22 LEU 5 1HD2 LEU 5 -5.934 2.160 -11.845
33 HD23 LEU 5 2HD2 LEU 5 -5.451 1.882 -10.130
34 HA PRO 6 HA PRO 6 -9.179 0.804 -4.328
35 HB2 PRO 6 2HB PRO 6 -7.032 -1.374 -4.632
36 HB3 PRO 6 1HB PRO 6 -8.404 -1.286 -3.456
37 HG2 PRO 6 2HG PRO 6 -8.555 -2.903 -5.651
38 HG3 PRO 6 1HG PRO 6 -9.986 -1.882 -5.199
39 HD2 PRO 6 2HD PRO 6 -7.841 -1.267 -7.323
40 HD3 PRO 6 1HD PRO 6 -9.661 -1.169 -7.449
41 H ASN 7 H ASN 7 -8.252 2.939 -4.363
42 HA ASN 7 HA ASN 7 -5.391 3.196 -4.564
43 HB2 ASN 7 2HB ASN 7 -7.084 4.936 -5.471
44 HB3 ASN 7 1HB ASN 7 -7.493 5.317 -3.766
45 HD21 ASN 7 1HD2 ASN 7 -4.738 5.137 -6.127
46 HD22 ASN 7 2HD2 ASN 7 -3.792 6.407 -5.423
47 H PHE 8 H PHE 8 -7.925 2.825 -2.261
48 HA PHE 8 HA PHE 8 -6.388 3.628 0.051
49 HB2 PHE 8 2HB PHE 8 -9.171 2.303 -0.144
50 HB3 PHE 8 1HB PHE 8 -8.441 3.021 1.347
51 HD1 PHE 8 1HD PHE 8 -7.711 5.519 1.200
52 HD2 PHE 8 2HD PHE 8 -10.423 3.682 -1.583
53 HE1 PHE 8 1HE PHE 8 -8.554 7.750 0.544
54 HE2 PHE 8 2HE PHE 8 -11.267 5.913 -2.236
55 HZ PHE 8 HZ PHE 8 -10.331 7.952 -1.175
56 H GLY 9 H GLY 9 -6.787 0.820 -1.913
57 HA2 GLY 9 2HA GLY 9 -6.021 -1.035 0.200
58 HA3 GLY 9 1HA GLY 9 -6.382 -1.355 -1.541
59 H HIS 10 H HIS 10 -4.771 0.878 -2.509
60 HA HIS 10 HA HIS 10 -2.211 -0.461 -2.523
61 HB2 HIS 10 2HB HIS 10 -3.429 0.284 -4.632
62 HB3 HIS 10 1HB HIS 10 -3.210 1.982 -4.105
63 HD1 HIS 10 1HD HIS 10 -1.058 -1.110 -4.985
64 HD2 HIS 10 2HD HIS 10 -0.795 3.077 -4.996
65 HE1 HIS 10 1HE HIS 10 1.167 -0.454 -6.057
66 H ILE 11 H ILE 11 -3.524 1.659 -0.367
67 HA ILE 11 HA ILE 11 -1.824 3.864 -0.529
68 HB ILE 11 HB ILE 11 -4.129 3.778 0.465
69 HG12 ILE 11 2HG1 ILE 11 -3.666 5.340 2.378
70 HG13 ILE 11 1HG1 ILE 11 -1.907 5.042 2.180
71 HG21 ILE 11 1HG2 ILE 11 -3.770 1.661 1.813
72 HG22 ILE 11 2HG2 ILE 11 -4.475 3.026 2.754
73 HG23 ILE 11 3HG2 ILE 11 -2.740 2.602 2.957
74 HD11 ILE 11 3HD1 ILE 11 -2.687 7.159 1.046
75 HD12 ILE 11 1HD1 ILE 11 -3.798 6.190 0.007
76 HD13 ILE 11 2HD1 ILE 11 -2.012 5.993 -0.145
77 H GLN 12 H GLN 12 -1.531 0.742 1.059
78 HA GLN 12 HA GLN 12 0.559 1.445 2.841
79 HB2 GLN 12 2HB GLN 12 -1.138 -0.440 3.078
80 HB3 GLN 12 1HB GLN 12 -0.306 -1.322 1.772
81 HG2 GLN 12 2HG GLN 12 0.969 -0.444 4.467
82 HG3 GLN 12 1HG GLN 12 0.200 -2.045 4.185
83 HE21 GLN 12 1HE2 GLN 12 1.106 -2.998 1.835
84 HE22 GLN 12 2HE2 GLN 12 2.834 -3.118 1.803
85 H VAL 13 H VAL 13 0.235 0.268 -0.487
86 HA VAL 13 HA VAL 13 2.845 -0.735 -0.716
87 HB VAL 13 HB VAL 13 0.852 -0.049 -2.921
88 HG11 VAL 13 1HG1 VAL 13 3.116 -0.498 -3.857
89 HG12 VAL 13 2HG1 VAL 13 2.069 -1.921 -4.147
90 HG13 VAL 13 3HG1 VAL 13 3.289 -1.965 -2.820
91 HG21 VAL 13 3HG2 VAL 13 0.206 -2.495 -2.713
92 HG22 VAL 13 1HG2 VAL 13 -0.257 -1.535 -1.274
93 HG23 VAL 13 2HG2 VAL 13 1.198 -2.604 -1.214
94 H LYS 14 H LYS 14 1.485 2.421 -1.036
95 HA LYS 14 HA LYS 14 3.440 3.539 -2.777
96 HB2 LYS 14 2HB LYS 14 1.662 4.876 -0.653
97 HB3 LYS 14 1HB LYS 14 2.673 5.764 -1.850
98 HG2 LYS 14 2HG LYS 14 1.367 4.759 -3.722
99 HG3 LYS 14 1HG LYS 14 0.361 3.863 -2.534
100 HD2 LYS 14 2HD LYS 14 -0.334 6.070 -1.507
101 HD3 LYS 14 1HD LYS 14 0.598 6.921 -2.784
102 HE2 LYS 14 2HE LYS 14 -1.793 6.900 -3.400
103 HE3 LYS 14 1HE LYS 14 -0.885 5.837 -4.552
104 HZ1 LYS 14 3HZ LYS 14 -1.596 3.940 -3.248
105 HZ2 LYS 14 1HZ LYS 14 -2.924 4.840 -3.808
106 HZ3 LYS 14 2HZ LYS 14 -2.450 4.948 -2.181
107 H VAL 15 H VAL 15 3.097 3.184 0.769
108 HA VAL 15 HA VAL 15 5.404 4.706 1.409
109 HB VAL 15 HB VAL 15 3.828 2.683 3.094
110 HG11 VAL 15 1HG1 VAL 15 6.053 3.221 4.099
111 HG12 VAL 15 2HG1 VAL 15 4.750 4.049 5.017
112 HG13 VAL 15 3HG1 VAL 15 5.760 4.986 3.854
113 HG21 VAL 15 3HG2 VAL 15 2.296 4.426 2.211
114 HG22 VAL 15 1HG2 VAL 15 3.458 5.726 2.682
115 HG23 VAL 15 2HG2 VAL 15 2.633 4.739 3.945
116 H PHE 16 H PHE 16 4.604 1.281 0.851
117 HA PHE 16 HA PHE 16 6.912 0.163 1.938
118 HB2 PHE 16 2HB PHE 16 4.687 -1.026 1.492
119 HB3 PHE 16 1HB PHE 16 5.065 -0.990 -0.263
120 HD1 PHE 16 1HD PHE 16 6.294 -2.196 3.080
121 HD2 PHE 16 2HD PHE 16 6.488 -2.675 -1.188
122 HE1 PHE 16 1HE PHE 16 7.598 -4.280 3.371
123 HE2 PHE 16 2HE PHE 16 7.789 -4.760 -0.894
124 HZ PHE 16 HZ PHE 16 8.348 -5.564 1.385
125 H ASN 17 H ASN 17 5.998 1.115 -1.420
126 HA ASN 17 HA ASN 17 8.355 0.039 -2.559
127 HB2 ASN 17 2HB ASN 17 6.036 0.270 -3.679
128 HB3 ASN 17 1HB ASN 17 6.373 2.027 -3.838
129 HD21 ASN 17 1HD2 ASN 17 7.590 -1.282 -4.665
130 HD22 ASN 17 2HD2 ASN 17 8.426 -0.840 -6.119
131 H HIS 18 H HIS 18 7.554 3.066 -0.998
132 HA HIS 18 HA HIS 18 9.507 4.665 -2.326
133 HB2 HIS 18 2HB HIS 18 7.496 5.640 -1.178
134 HB3 HIS 18 1HB HIS 18 8.149 5.076 0.393
135 HD1 HIS 18 1HD HIS 18 8.916 7.581 -2.422
136 HD2 HIS 18 2HD HIS 18 10.223 6.647 1.447
137 HE1 HIS 18 1HE HIS 18 10.498 9.437 -1.654
138 H GLY 19 H GLY 19 9.321 2.804 0.762
139 HA2 GLY 19 2HA GLY 19 11.921 3.609 1.600
140 HA3 GLY 19 1HA GLY 19 10.805 2.392 2.325
141 H GLU 20 H GLU 20 10.611 0.995 -0.349
142 HA GLU 20 HA GLU 20 12.844 -0.775 -0.009
143 HB2 GLU 20 2HB GLU 20 10.544 -1.615 -0.486
144 HB3 GLU 20 1HB GLU 20 10.520 -0.700 -2.028
145 HG2 GLU 20 2HG GLU 20 12.449 -2.144 -2.864
146 HG3 GLU 20 1HG GLU 20 12.402 -3.051 -1.305
147 H HIS 21 H HIS 21 11.442 1.258 -2.608
148 HA HIS 21 HA HIS 21 12.108 2.277 -4.282
149 HB2 HIS 21 2HB HIS 21 13.727 3.338 -2.757
150 HB3 HIS 21 1HB HIS 21 14.971 2.148 -3.267
151 HD1 HIS 21 1HD HIS 21 16.568 3.744 -4.455
152 HD2 HIS 21 2HD HIS 21 12.632 4.285 -5.816
153 HE1 HIS 21 1HE HIS 21 16.613 5.376 -6.421
154 H ILE 22 H ILE 22 12.733 2.061 -6.430
155 HA ILE 22 HA ILE 22 13.268 -0.703 -7.157
156 HB ILE 22 HB ILE 22 12.232 1.627 -8.834
157 HG12 ILE 22 2HG1 ILE 22 10.738 -0.735 -7.530
158 HG13 ILE 22 1HG1 ILE 22 10.651 0.981 -7.005
159 HG21 ILE 22 1HG2 ILE 22 11.705 -0.182 -10.507
160 HG22 ILE 22 2HG2 ILE 22 12.447 -1.411 -9.417
161 HG23 ILE 22 3HG2 ILE 22 13.460 -0.125 -10.173
162 HD11 ILE 22 3HD1 ILE 22 9.689 1.617 -9.248
163 HD12 ILE 22 1HD1 ILE 22 8.662 0.460 -8.321
164 HD13 ILE 22 2HD1 ILE 22 9.651 -0.131 -9.702
165 H HIS 23 H HIS 23 14.077 2.570 -8.013
166 HA HIS 23 HA HIS 23 15.850 3.641 -8.642
167 HB2 HIS 23 2HB HIS 23 17.041 2.345 -6.785
168 HB3 HIS 23 1HB HIS 23 17.663 1.248 -8.061
169 HD1 HIS 23 1HD HIS 23 20.125 2.056 -7.511
170 HD2 HIS 23 2HD HIS 23 17.621 5.183 -8.766
171 HE1 HIS 23 1HE HIS 23 21.583 4.093 -8.015
172 H HIS 24 H HIS 24 18.252 2.504 -10.078
173 HA HIS 24 HA HIS 24 16.980 2.253 -12.670
174 HB2 HIS 24 2HB HIS 24 18.872 3.857 -12.320
175 HB3 HIS 24 1HB HIS 24 19.945 2.493 -11.875
176 HD1 HIS 24 1HD HIS 24 20.395 0.731 -13.983
177 HD2 HIS 24 2HD HIS 24 18.614 4.388 -15.012
178 HE1 HIS 24 1HE HIS 24 20.625 1.046 -16.510
179 HN1 NH2 25 1H NH2 25 17.436 -1.243 -13.017
180 HN2 NH2 25 2H NH2 25 16.572 0.195 -13.450
Start of MODEL 11
1 H1 ACE 1 1HY ACE 1 -10.683 0.372 -10.109
2 H2 ACE 1 2HY ACE 1 -9.646 -0.995 -9.562
3 H3 ACE 1 3HY ACE 1 -10.160 -0.897 -11.287
4 H PHE 2 H PHE 2 -13.673 -1.794 -10.352
5 HA PHE 2 HA PHE 2 -12.131 -0.143 -12.159
6 HB2 PHE 2 2HB PHE 2 -13.795 -1.777 -13.078
7 HB3 PHE 2 1HB PHE 2 -15.103 -0.985 -12.136
8 HD1 PHE 2 2HD PHE 2 -12.264 0.334 -14.337
9 HD2 PHE 2 1HD PHE 2 -16.502 0.130 -13.616
10 HE1 PHE 2 2HE PHE 2 -12.663 1.867 -16.225
11 HE2 PHE 2 1HE PHE 2 -16.893 1.662 -15.515
12 HZ PHE 2 HZ PHE 2 -14.975 2.538 -16.821
13 H GLU 3 H GLU 3 -15.329 0.216 -10.497
14 HA GLU 3 HA GLU 3 -14.771 3.020 -9.962
15 HB2 GLU 3 2HB GLU 3 -17.241 1.287 -9.370
16 HB3 GLU 3 1HB GLU 3 -17.131 3.063 -9.118
17 HG2 GLU 3 2HG GLU 3 -16.975 1.583 -11.827
18 HG3 GLU 3 1HG GLU 3 -18.379 2.511 -11.194
19 H ASP 4 H ASP 4 -14.197 -0.004 -8.524
20 HA ASP 4 HA ASP 4 -14.260 1.063 -5.802
21 HB2 ASP 4 2HB ASP 4 -14.246 -1.353 -5.065
22 HB3 ASP 4 1HB ASP 4 -15.758 -0.833 -5.872
23 H LEU 5 H LEU 5 -12.330 2.188 -6.865
24 HA LEU 5 HA LEU 5 -10.089 0.700 -7.578
25 HB2 LEU 5 2HB LEU 5 -10.110 3.595 -6.538
26 HB3 LEU 5 1HB LEU 5 -8.759 2.759 -7.375
27 HG LEU 5 HG LEU 5 -10.545 2.416 -9.319
28 HD11 LEU 5 1HD1 LEU 5 -11.618 4.974 -7.950
29 HD12 LEU 5 2HD1 LEU 5 -12.519 3.428 -8.142
30 HD13 LEU 5 3HD1 LEU 5 -12.066 4.384 -9.594
31 HD21 LEU 5 3HD2 LEU 5 -8.388 3.627 -9.512
32 HD22 LEU 5 1HD2 LEU 5 -9.131 5.102 -8.787
33 HD23 LEU 5 2HD2 LEU 5 -9.703 4.497 -10.387
34 HA PRO 6 HA PRO 6 -8.347 0.260 -3.374
35 HB2 PRO 6 2HB PRO 6 -5.763 -0.106 -4.992
36 HB3 PRO 6 1HB PRO 6 -6.376 -1.078 -3.598
37 HG2 PRO 6 2HG PRO 6 -6.586 -2.020 -6.153
38 HG3 PRO 6 1HG PRO 6 -7.997 -2.182 -5.022
39 HD2 PRO 6 2HD PRO 6 -7.554 -0.013 -7.165
40 HD3 PRO 6 1HD PRO 6 -9.037 -1.023 -6.828
41 H ASN 7 H ASN 7 -8.642 2.465 -2.746
42 HA ASN 7 HA ASN 7 -6.641 4.399 -3.568
43 HB2 ASN 7 2HB ASN 7 -9.095 5.049 -3.504
44 HB3 ASN 7 1HB ASN 7 -9.113 4.717 -1.745
45 HD21 ASN 7 1HD2 ASN 7 -8.560 6.443 -0.399
46 HD22 ASN 7 2HD2 ASN 7 -7.795 7.913 -0.907
47 H PHE 8 H PHE 8 -8.128 3.006 -0.748
48 HA PHE 8 HA PHE 8 -5.959 3.736 1.030
49 HB2 PHE 8 2HB PHE 8 -8.565 2.163 1.566
50 HB3 PHE 8 1HB PHE 8 -7.402 2.721 2.834
51 HD1 PHE 8 2HD PHE 8 -6.848 5.265 2.872
52 HD2 PHE 8 1HD PHE 8 -10.303 3.618 0.912
53 HE1 PHE 8 2HE PHE 8 -7.958 7.474 2.968
54 HE2 PHE 8 1HE PHE 8 -11.410 5.828 1.010
55 HZ PHE 8 HZ PHE 8 -10.241 7.759 2.039
56 H GLY 9 H GLY 9 -6.561 1.217 -1.150
57 HA2 GLY 9 2HA GLY 9 -5.311 -0.867 0.445
58 HA3 GLY 9 1HA GLY 9 -5.978 -0.940 -1.231
59 H HIS 10 H HIS 10 -4.697 1.305 -2.364
60 HA HIS 10 HA HIS 10 -2.183 0.055 -2.915
61 HB2 HIS 10 2HB HIS 10 -3.662 0.906 -4.742
62 HB3 HIS 10 1HB HIS 10 -3.439 2.576 -4.124
63 HD1 HIS 10 1HD HIS 10 -1.046 -0.309 -5.167
64 HD2 HIS 10 2HD HIS 10 -1.448 3.850 -5.536
65 HE1 HIS 10 1HE HIS 10 0.937 0.564 -6.521
66 H ILE 11 H ILE 11 -3.244 2.636 -0.801
67 HA ILE 11 HA ILE 11 -0.867 4.168 -0.985
68 HB ILE 11 HB ILE 11 -3.097 5.028 -0.282
69 HG12 ILE 11 2HG1 ILE 11 -0.798 5.580 1.689
70 HG13 ILE 11 1HG1 ILE 11 -0.920 6.239 0.021
71 HG21 ILE 11 1HG2 ILE 11 -3.639 3.084 1.264
72 HG22 ILE 11 2HG2 ILE 11 -3.898 4.700 2.005
73 HG23 ILE 11 3HG2 ILE 11 -2.447 3.732 2.449
74 HD11 ILE 11 3HD1 ILE 11 -3.098 7.361 0.635
75 HD12 ILE 11 1HD1 ILE 11 -1.715 7.919 1.649
76 HD13 ILE 11 2HD1 ILE 11 -2.914 6.760 2.326
77 H GLN 12 H GLN 12 -1.792 1.234 0.657
78 HA GLN 12 HA GLN 12 0.179 1.274 2.699
79 HB2 GLN 12 2HB GLN 12 -1.368 -1.066 1.436
80 HB3 GLN 12 1HB GLN 12 -0.422 -1.133 2.969
81 HG2 GLN 12 2HG GLN 12 -1.991 0.537 4.009
82 HG3 GLN 12 1HG GLN 12 -2.923 0.626 2.469
83 HE21 GLN 12 1HE2 GLN 12 -1.740 -1.766 4.948
84 HE22 GLN 12 2HE2 GLN 12 -3.099 -2.836 4.824
85 H VAL 13 H VAL 13 -0.018 0.254 -0.694
86 HA VAL 13 HA VAL 13 2.312 -1.347 -0.679
87 HB VAL 13 HB VAL 13 0.859 -0.026 -3.031
88 HG11 VAL 13 1HG1 VAL 13 3.137 -0.807 -3.686
89 HG12 VAL 13 2HG1 VAL 13 1.896 -1.923 -4.347
90 HG13 VAL 13 3HG1 VAL 13 2.844 -2.401 -2.890
91 HG21 VAL 13 3HG2 VAL 13 0.471 -2.786 -1.688
92 HG22 VAL 13 1HG2 VAL 13 -0.286 -2.264 -3.239
93 HG23 VAL 13 2HG2 VAL 13 -0.717 -1.428 -1.711
94 H LYS 14 H LYS 14 1.540 1.997 -1.105
95 HA LYS 14 HA LYS 14 4.021 2.781 -2.292
96 HB2 LYS 14 2HB LYS 14 1.704 4.381 -1.103
97 HB3 LYS 14 1HB LYS 14 3.171 5.146 -1.812
98 HG2 LYS 14 2HG LYS 14 2.730 4.146 -4.011
99 HG3 LYS 14 1HG LYS 14 1.353 3.216 -3.346
100 HD2 LYS 14 2HD LYS 14 0.381 4.985 -4.519
101 HD3 LYS 14 1HD LYS 14 0.187 5.431 -2.795
102 HE2 LYS 14 2HE LYS 14 2.414 6.530 -4.670
103 HE3 LYS 14 1HE LYS 14 0.816 7.335 -4.408
104 HZ1 LYS 14 3HZ LYS 14 2.841 6.780 -2.311
105 HZ2 LYS 14 1HZ LYS 14 1.338 7.539 -2.084
106 HZ3 LYS 14 2HZ LYS 14 2.526 8.277 -3.048
107 H VAL 15 H VAL 15 3.382 1.774 0.872
108 HA VAL 15 HA VAL 15 5.162 3.688 2.127
109 HB VAL 15 HB VAL 15 4.020 1.030 3.169
110 HG11 VAL 15 1HG1 VAL 15 6.105 1.683 4.383
111 HG12 VAL 15 2HG1 VAL 15 4.670 1.983 5.421
112 HG13 VAL 15 3HG1 VAL 15 5.480 3.364 4.592
113 HG21 VAL 15 3HG2 VAL 15 2.193 2.627 2.692
114 HG22 VAL 15 1HG2 VAL 15 3.077 3.952 3.543
115 HG23 VAL 15 2HG2 VAL 15 2.455 2.532 4.464
116 H PHE 16 H PHE 16 5.078 0.315 0.932
117 HA PHE 16 HA PHE 16 7.758 -0.250 1.685
118 HB2 PHE 16 2HB PHE 16 5.906 -1.734 -0.297
119 HB3 PHE 16 1HB PHE 16 7.404 -2.402 0.469
120 HD1 PHE 16 2HD PHE 16 7.411 -2.156 3.168
121 HD2 PHE 16 1HD PHE 16 3.892 -2.306 0.701
122 HE1 PHE 16 2HE PHE 16 6.075 -2.890 5.114
123 HE2 PHE 16 1HE PHE 16 2.558 -3.042 2.649
124 HZ PHE 16 HZ PHE 16 3.647 -3.333 4.860
125 H ASN 17 H ASN 17 6.109 1.023 -1.182
126 HA ASN 17 HA ASN 17 8.214 0.421 -2.983
127 HB2 ASN 17 2HB ASN 17 5.715 0.625 -3.578
128 HB3 ASN 17 1HB ASN 17 5.866 2.398 -3.333
129 HD21 ASN 17 1HD2 ASN 17 7.163 -0.403 -5.229
130 HD22 ASN 17 2HD2 ASN 17 7.606 0.500 -6.641
131 H HIS 18 H HIS 18 7.118 3.350 -1.148
132 HA HIS 18 HA HIS 18 9.106 4.981 -2.470
133 HB2 HIS 18 2HB HIS 18 7.080 5.607 -0.263
134 HB3 HIS 18 1HB HIS 18 8.250 6.795 -0.925
135 HD1 HIS 18 1HD HIS 18 5.847 4.401 -2.828
136 HD2 HIS 18 2HD HIS 18 6.893 8.453 -2.551
137 HE1 HIS 18 1HE HIS 18 4.482 5.692 -4.558
138 H GLY 19 H GLY 19 8.957 2.832 0.214
139 HA2 GLY 19 2HA GLY 19 11.027 4.138 1.750
140 HA3 GLY 19 1HA GLY 19 10.211 2.551 2.022
141 H GLU 20 H GLU 20 10.660 1.767 -0.856
142 HA GLU 20 HA GLU 20 13.289 0.647 -0.489
143 HB2 GLU 20 2HB GLU 20 11.422 -0.763 -1.296
144 HB3 GLU 20 1HB GLU 20 11.197 0.304 -2.715
145 HG2 GLU 20 2HG GLU 20 13.527 -0.339 -3.523
146 HG3 GLU 20 1HG GLU 20 13.721 -1.377 -2.061
147 H HIS 21 H HIS 21 11.728 2.106 -3.425
148 HA HIS 21 HA HIS 21 14.226 3.340 -4.098
149 HB2 HIS 21 2HB HIS 21 12.958 2.005 -5.806
150 HB3 HIS 21 1HB HIS 21 11.623 3.201 -5.705
151 HD1 HIS 21 1HD HIS 21 12.136 5.553 -6.892
152 HD2 HIS 21 2HD HIS 21 15.285 2.796 -7.178
153 HE1 HIS 21 1HE HIS 21 13.804 6.427 -8.619
154 H ILE 22 H ILE 22 14.384 5.593 -4.436
155 HA ILE 22 HA ILE 22 12.231 7.223 -3.269
156 HB ILE 22 HB ILE 22 15.230 7.752 -3.018
157 HG12 ILE 22 2HG1 ILE 22 14.452 7.743 -0.485
158 HG13 ILE 22 1HG1 ILE 22 13.132 6.674 -1.063
159 HG21 ILE 22 1HG2 ILE 22 12.722 9.302 -2.059
160 HG22 ILE 22 2HG2 ILE 22 13.875 9.845 -3.337
161 HG23 ILE 22 3HG2 ILE 22 14.428 9.703 -1.636
162 HD11 ILE 22 3HD1 ILE 22 16.177 6.171 -1.393
163 HD12 ILE 22 1HD1 ILE 22 14.873 5.027 -1.877
164 HD13 ILE 22 2HD1 ILE 22 15.118 5.418 -0.143
165 H HIS 23 H HIS 23 15.233 7.811 -4.950
166 HA HIS 23 HA HIS 23 13.921 8.560 -7.380
167 HB2 HIS 23 2HB HIS 23 13.894 10.733 -6.090
168 HB3 HIS 23 1HB HIS 23 15.646 10.545 -5.752
169 HD1 HIS 23 1HD HIS 23 16.026 12.873 -6.995
170 HD2 HIS 23 2HD HIS 23 14.465 9.881 -9.492
171 HE1 HIS 23 1HE HIS 23 16.246 13.659 -9.416
172 H HIS 24 H HIS 24 16.994 8.818 -5.527
173 HA HIS 24 HA HIS 24 19.002 8.156 -5.864
174 HB2 HIS 24 2HB HIS 24 17.902 5.941 -7.666
175 HB3 HIS 24 1HB HIS 24 19.555 6.025 -6.960
176 HD1 HIS 24 1HD HIS 24 15.911 5.553 -5.843
177 HD2 HIS 24 2HD HIS 24 19.804 5.155 -4.332
178 HE1 HIS 24 1HE HIS 24 15.771 4.388 -3.570
179 HN1 NH2 25 1H NH2 25 19.710 8.283 -9.831
180 HN2 NH2 25 2H NH2 25 19.236 6.847 -8.986
Start of MODEL 12
1 H1 ACE 1 1HY ACE 1 -1.818 1.817 4.090
2 H2 ACE 1 2HY ACE 1 -1.537 1.961 5.868
3 H3 ACE 1 3HY ACE 1 -0.388 1.016 4.845
4 H PHE 2 H PHE 2 -3.646 0.662 3.867
5 HA PHE 2 HA PHE 2 -5.041 -0.908 3.731
6 HB2 PHE 2 2HB PHE 2 -3.218 -2.555 3.358
7 HB3 PHE 2 1HB PHE 2 -3.118 -2.844 5.132
8 HD1 PHE 2 1HD PHE 2 -5.914 -2.670 2.535
9 HD2 PHE 2 2HD PHE 2 -4.085 -4.850 5.760
10 HE1 PHE 2 1HE PHE 2 -7.651 -4.412 2.346
11 HE2 PHE 2 2HE PHE 2 -5.830 -6.590 5.564
12 HZ PHE 2 HZ PHE 2 -7.621 -6.370 3.862
13 H GLU 3 H GLU 3 -6.925 -0.833 4.716
14 HA GLU 3 HA GLU 3 -7.021 -1.000 7.653
15 HB2 GLU 3 2HB GLU 3 -9.078 0.133 5.655
16 HB3 GLU 3 1HB GLU 3 -9.321 -0.004 7.437
17 HG2 GLU 3 2HG GLU 3 -7.247 1.754 5.981
18 HG3 GLU 3 1HG GLU 3 -8.763 2.313 6.769
19 H ASP 4 H ASP 4 -10.027 -1.521 6.261
20 HA ASP 4 HA ASP 4 -9.661 -4.411 6.148
21 HB2 ASP 4 2HB ASP 4 -12.131 -4.584 6.285
22 HB3 ASP 4 1HB ASP 4 -11.443 -3.744 7.712
23 H LEU 5 H LEU 5 -10.403 -1.524 4.399
24 HA LEU 5 HA LEU 5 -11.304 -2.929 2.048
25 HB2 LEU 5 2HB LEU 5 -10.787 0.071 2.488
26 HB3 LEU 5 1HB LEU 5 -11.574 -0.647 1.038
27 HG LEU 5 HG LEU 5 -12.667 -0.732 3.914
28 HD11 LEU 5 1HD1 LEU 5 -13.535 0.990 1.510
29 HD12 LEU 5 2HD1 LEU 5 -12.656 1.565 2.976
30 HD13 LEU 5 3HD1 LEU 5 -14.337 0.929 3.126
31 HD21 LEU 5 3HD2 LEU 5 -14.809 -1.502 2.856
32 HD22 LEU 5 1HD2 LEU 5 -13.487 -2.698 2.640
33 HD23 LEU 5 2HD2 LEU 5 -13.973 -1.635 1.263
34 HA PRO 6 HA PRO 6 -7.127 -2.551 0.367
35 HB2 PRO 6 2HB PRO 6 -7.525 -3.406 -2.234
36 HB3 PRO 6 1HB PRO 6 -7.813 -4.519 -0.843
37 HG2 PRO 6 2HG PRO 6 -9.906 -2.817 -2.314
38 HG3 PRO 6 1HG PRO 6 -9.949 -4.601 -1.989
39 HD2 PRO 6 2HD PRO 6 -11.172 -2.722 -0.325
40 HD3 PRO 6 1HD PRO 6 -10.425 -4.251 0.336
41 H ASN 7 H ASN 7 -9.251 -0.262 0.286
42 HA ASN 7 HA ASN 7 -8.559 1.217 -2.061
43 HB2 ASN 7 2HB ASN 7 -10.858 1.357 -0.951
44 HB3 ASN 7 1HB ASN 7 -10.076 2.086 0.489
45 HD21 ASN 7 1HD2 ASN 7 -10.237 2.532 -3.138
46 HD22 ASN 7 2HD2 ASN 7 -10.319 4.262 -3.105
47 H PHE 8 H PHE 8 -7.932 1.165 1.360
48 HA PHE 8 HA PHE 8 -5.862 3.197 1.202
49 HB2 PHE 8 2HB PHE 8 -7.540 2.997 3.186
50 HB3 PHE 8 1HB PHE 8 -6.632 1.523 3.680
51 HD1 PHE 8 1HD PHE 8 -5.855 5.067 2.505
52 HD2 PHE 8 2HD PHE 8 -5.066 1.968 5.381
53 HE1 PHE 8 1HE PHE 8 -4.247 6.541 3.658
54 HE2 PHE 8 2HE PHE 8 -3.463 3.448 6.534
55 HZ PHE 8 HZ PHE 8 -3.043 5.737 5.672
56 H GLY 9 H GLY 9 -6.243 -0.157 0.712
57 HA2 GLY 9 2HA GLY 9 -3.593 -0.955 1.496
58 HA3 GLY 9 1HA GLY 9 -4.871 -1.885 0.630
59 H HIS 10 H HIS 10 -4.820 0.924 -1.023
60 HA HIS 10 HA HIS 10 -2.919 0.029 -3.031
61 HB2 HIS 10 2HB HIS 10 -5.128 0.875 -3.796
62 HB3 HIS 10 1HB HIS 10 -4.866 2.416 -2.921
63 HD1 HIS 10 1HD HIS 10 -3.214 4.139 -4.075
64 HD2 HIS 10 2HD HIS 10 -3.630 0.558 -6.223
65 HE1 HIS 10 1HE HIS 10 -2.149 4.464 -6.376
66 H ILE 11 H ILE 11 -3.526 2.580 -0.602
67 HA ILE 11 HA ILE 11 -1.292 4.183 -1.215
68 HB ILE 11 HB ILE 11 -3.294 4.010 1.056
69 HG12 ILE 11 2HG1 ILE 11 -3.660 6.428 0.384
70 HG13 ILE 11 1HG1 ILE 11 -2.505 6.204 -0.972
71 HG21 ILE 11 1HG2 ILE 11 -2.207 6.031 2.104
72 HG22 ILE 11 2HG2 ILE 11 -0.777 5.799 1.036
73 HG23 ILE 11 3HG2 ILE 11 -1.216 4.549 2.269
74 HD11 ILE 11 3HD1 ILE 11 -4.933 6.096 -1.660
75 HD12 ILE 11 1HD1 ILE 11 -5.159 4.654 -0.608
76 HD13 ILE 11 2HD1 ILE 11 -4.067 4.571 -2.044
77 H GLN 12 H GLN 12 -1.797 1.259 0.674
78 HA GLN 12 HA GLN 12 0.425 1.264 2.307
79 HB2 GLN 12 2HB GLN 12 -1.552 -0.298 2.336
80 HB3 GLN 12 1HB GLN 12 -0.922 -1.121 0.888
81 HG2 GLN 12 2HG GLN 12 0.581 -0.906 3.597
82 HG3 GLN 12 1HG GLN 12 -0.547 -2.245 3.185
83 HE21 GLN 12 1HE2 GLN 12 -0.002 -3.095 0.710
84 HE22 GLN 12 2HE2 GLN 12 1.651 -3.583 0.525
85 H VAL 13 H VAL 13 0.035 0.334 -1.139
86 HA VAL 13 HA VAL 13 2.538 -0.878 -1.390
87 HB VAL 13 HB VAL 13 0.647 0.208 -3.536
88 HG11 VAL 13 1HG1 VAL 13 2.892 -0.209 -4.524
89 HG12 VAL 13 2HG1 VAL 13 1.778 -1.532 -5.001
90 HG13 VAL 13 3HG1 VAL 13 2.991 -1.812 -3.697
91 HG21 VAL 13 3HG2 VAL 13 0.887 -2.569 -2.199
92 HG22 VAL 13 1HG2 VAL 13 -0.145 -2.185 -3.627
93 HG23 VAL 13 2HG2 VAL 13 -0.491 -1.416 -2.043
94 H LYS 14 H LYS 14 1.466 2.409 -1.665
95 HA LYS 14 HA LYS 14 3.695 3.367 -3.186
96 HB2 LYS 14 2HB LYS 14 1.544 4.778 -1.534
97 HB3 LYS 14 1HB LYS 14 2.984 5.670 -2.118
98 HG2 LYS 14 2HG LYS 14 1.289 6.147 -3.613
99 HG3 LYS 14 1HG LYS 14 2.455 5.106 -4.486
100 HD2 LYS 14 2HD LYS 14 -0.028 3.884 -3.179
101 HD3 LYS 14 1HD LYS 14 -0.240 4.860 -4.661
102 HE2 LYS 14 2HE LYS 14 1.600 2.375 -4.526
103 HE3 LYS 14 1HE LYS 14 -0.089 2.407 -5.164
104 HZ1 LYS 14 3HZ LYS 14 0.604 4.015 -6.795
105 HZ2 LYS 14 1HZ LYS 14 1.539 2.601 -6.893
106 HZ3 LYS 14 2HZ LYS 14 2.194 4.004 -6.195
107 H VAL 15 H VAL 15 2.928 3.044 0.299
108 HA VAL 15 HA VAL 15 5.238 4.434 1.194
109 HB VAL 15 HB VAL 15 3.264 2.566 2.600
110 HG11 VAL 15 1HG1 VAL 15 4.147 3.646 4.721
111 HG12 VAL 15 2HG1 VAL 15 5.467 4.411 3.762
112 HG13 VAL 15 3HG1 VAL 15 5.375 2.613 3.919
113 HG21 VAL 15 3HG2 VAL 15 3.513 5.650 2.473
114 HG22 VAL 15 1HG2 VAL 15 2.318 4.730 3.457
115 HG23 VAL 15 2HG2 VAL 15 2.239 4.668 1.665
116 H PHE 16 H PHE 16 4.421 1.100 0.335
117 HA PHE 16 HA PHE 16 6.509 -0.200 1.652
118 HB2 PHE 16 2HB PHE 16 4.299 -1.181 0.730
119 HB3 PHE 16 1HB PHE 16 4.999 -1.063 -0.916
120 HD1 PHE 16 2HD PHE 16 6.169 -2.310 2.494
121 HD2 PHE 16 1HD PHE 16 5.595 -3.170 -1.681
122 HE1 PHE 16 2HE PHE 16 7.023 -4.599 2.845
123 HE2 PHE 16 1HE PHE 16 6.442 -5.466 -1.321
124 HZ PHE 16 HZ PHE 16 7.156 -6.185 0.944
125 H ASN 17 H ASN 17 6.120 1.182 -1.632
126 HA ASN 17 HA ASN 17 8.612 0.222 -2.620
127 HB2 ASN 17 2HB ASN 17 6.673 2.381 -3.671
128 HB3 ASN 17 1HB ASN 17 8.100 1.750 -4.583
129 HD21 ASN 17 1HD2 ASN 17 5.670 1.599 -5.797
130 HD22 ASN 17 2HD2 ASN 17 5.094 -0.034 -5.859
131 H HIS 18 H HIS 18 7.434 3.167 -1.017
132 HA HIS 18 HA HIS 18 9.594 4.832 -1.743
133 HB2 HIS 18 2HB HIS 18 7.350 5.689 -1.082
134 HB3 HIS 18 1HB HIS 18 7.574 5.041 0.574
135 HD1 HIS 18 1HD HIS 18 9.390 6.408 2.072
136 HD2 HIS 18 2HD HIS 18 8.563 8.130 -1.663
137 HE1 HIS 18 1HE HIS 18 10.283 8.802 2.085
138 H GLY 19 H GLY 19 8.909 2.604 0.967
139 HA2 GLY 19 2HA GLY 19 11.098 3.455 2.568
140 HA3 GLY 19 1HA GLY 19 10.053 1.993 2.734
141 H GLU 20 H GLU 20 10.725 1.346 -0.184
142 HA GLU 20 HA GLU 20 12.098 0.354 -1.434
143 HB2 GLU 20 2HB GLU 20 13.841 2.063 -0.971
144 HB3 GLU 20 1HB GLU 20 14.462 1.050 0.366
145 HG2 GLU 20 2HG GLU 20 15.845 0.767 -1.669
146 HG3 GLU 20 1HG GLU 20 15.028 -0.781 -1.249
147 H HIS 21 H HIS 21 10.781 -1.406 -0.824
148 HA HIS 21 HA HIS 21 11.559 -3.153 1.254
149 HB2 HIS 21 2HB HIS 21 9.709 -4.556 0.515
150 HB3 HIS 21 1HB HIS 21 9.186 -2.845 0.624
151 HD1 HIS 21 1HD HIS 21 8.687 -1.641 -1.766
152 HD2 HIS 21 2HD HIS 21 9.865 -5.644 -2.015
153 HE1 HIS 21 1HE HIS 21 8.244 -2.435 -4.157
154 H ILE 22 H ILE 22 12.006 -5.457 0.950
155 HA ILE 22 HA ILE 22 13.675 -6.006 -1.393
156 HB ILE 22 HB ILE 22 13.563 -7.415 1.314
157 HG12 ILE 22 2HG1 ILE 22 15.691 -5.546 0.102
158 HG13 ILE 22 1HG1 ILE 22 14.564 -5.126 1.436
159 HG21 ILE 22 1HG2 ILE 22 14.092 -8.959 -0.615
160 HG22 ILE 22 2HG2 ILE 22 15.535 -8.695 0.406
161 HG23 ILE 22 3HG2 ILE 22 15.380 -7.824 -1.165
162 HD11 ILE 22 3HD1 ILE 22 16.744 -5.682 2.390
163 HD12 ILE 22 1HD1 ILE 22 16.777 -7.272 1.552
164 HD13 ILE 22 2HD1 ILE 22 15.563 -6.963 2.851
165 H HIS 23 H HIS 23 11.640 -7.646 0.899
166 HA HIS 23 HA HIS 23 9.885 -8.907 0.856
167 HB2 HIS 23 2HB HIS 23 8.794 -7.303 -0.661
168 HB3 HIS 23 1HB HIS 23 9.415 -8.204 -2.083
169 HD1 HIS 23 1HD HIS 23 8.195 -10.500 -2.616
170 HD2 HIS 23 2HD HIS 23 6.626 -8.529 0.741
171 HE1 HIS 23 1HE HIS 23 5.991 -11.627 -1.986
172 H HIS 24 H HIS 24 9.655 -11.081 0.919
173 HA HIS 24 HA HIS 24 11.634 -12.625 -0.523
174 HB2 HIS 24 2HB HIS 24 11.277 -12.969 1.930
175 HB3 HIS 24 1HB HIS 24 9.588 -13.473 1.612
176 HD1 HIS 24 1HD HIS 24 9.427 -15.825 0.115
177 HD2 HIS 24 2HD HIS 24 13.197 -14.931 1.726
178 HE1 HIS 24 1HE HIS 24 10.845 -17.950 0.049
179 HN1 NH2 25 1H NH2 25 9.470 -13.876 -3.029
180 HN2 NH2 25 2H NH2 25 11.065 -13.408 -2.538
Start of MODEL 13
1 H1 ACE 1 1HY ACE 1 -6.212 8.374 -11.256
2 H2 ACE 1 2HY ACE 1 -4.805 7.904 -10.226
3 H3 ACE 1 3HY ACE 1 -4.775 7.575 -12.001
4 H PHE 2 H PHE 2 -6.984 6.942 -9.164
5 HA PHE 2 HA PHE 2 -6.943 4.096 -9.756
6 HB2 PHE 2 2HB PHE 2 -8.241 5.658 -7.430
7 HB3 PHE 2 1HB PHE 2 -8.198 3.858 -7.589
8 HD1 PHE 2 2HD PHE 2 -5.963 2.680 -7.609
9 HD2 PHE 2 1HD PHE 2 -6.340 6.837 -6.583
10 HE1 PHE 2 2HE PHE 2 -3.744 2.615 -6.532
11 HE2 PHE 2 1HE PHE 2 -4.126 6.762 -5.480
12 HZ PHE 2 HZ PHE 2 -2.825 4.649 -5.448
13 H GLU 3 H GLU 3 -8.902 2.893 -10.048
14 HA GLU 3 HA GLU 3 -11.047 4.469 -11.295
15 HB2 GLU 3 2HB GLU 3 -10.221 1.527 -11.645
16 HB3 GLU 3 1HB GLU 3 -11.630 2.325 -12.449
17 HG2 GLU 3 2HG GLU 3 -10.069 3.892 -13.627
18 HG3 GLU 3 1HG GLU 3 -8.662 3.116 -12.807
19 H ASP 4 H ASP 4 -11.838 1.232 -10.640
20 HA ASP 4 HA ASP 4 -13.367 1.921 -8.247
21 HB2 ASP 4 2HB ASP 4 -14.559 -0.296 -8.761
22 HB3 ASP 4 1HB ASP 4 -14.773 1.011 -9.965
23 H LEU 5 H LEU 5 -10.406 1.545 -8.367
24 HA LEU 5 HA LEU 5 -9.857 -1.067 -7.384
25 HB2 LEU 5 2HB LEU 5 -8.126 1.478 -7.555
26 HB3 LEU 5 1HB LEU 5 -7.490 -0.170 -7.228
27 HG LEU 5 HG LEU 5 -8.900 0.719 -9.823
28 HD11 LEU 5 1HD1 LEU 5 -6.721 1.849 -9.568
29 HD12 LEU 5 2HD1 LEU 5 -6.648 0.612 -10.875
30 HD13 LEU 5 3HD1 LEU 5 -5.904 0.269 -9.265
31 HD21 LEU 5 3HD2 LEU 5 -9.218 -1.715 -9.462
32 HD22 LEU 5 1HD2 LEU 5 -7.452 -1.923 -9.148
33 HD23 LEU 5 2HD2 LEU 5 -8.033 -1.431 -10.782
34 HA PRO 6 HA PRO 6 -9.809 0.347 -3.063
35 HB2 PRO 6 2HB PRO 6 -8.012 -1.421 -1.905
36 HB3 PRO 6 1HB PRO 6 -9.663 -1.917 -2.438
37 HG2 PRO 6 2HG PRO 6 -7.035 -2.264 -3.969
38 HG3 PRO 6 1HG PRO 6 -8.337 -3.489 -3.676
39 HD2 PRO 6 2HD PRO 6 -8.148 -1.992 -6.018
40 HD3 PRO 6 1HD PRO 6 -9.762 -2.486 -5.327
41 H ASN 7 H ASN 7 -8.925 2.423 -3.545
42 HA ASN 7 HA ASN 7 -6.226 2.840 -4.105
43 HB2 ASN 7 2HB ASN 7 -6.716 5.248 -3.818
44 HB3 ASN 7 1HB ASN 7 -7.959 4.430 -4.825
45 HD21 ASN 7 1HD2 ASN 7 -7.481 6.550 -2.202
46 HD22 ASN 7 2HD2 ASN 7 -9.076 6.515 -1.526
47 H PHE 8 H PHE 8 -8.048 2.668 -1.191
48 HA PHE 8 HA PHE 8 -5.971 3.652 0.551
49 HB2 PHE 8 2HB PHE 8 -8.609 2.165 1.194
50 HB3 PHE 8 1HB PHE 8 -7.529 2.939 2.420
51 HD1 PHE 8 1HD PHE 8 -6.919 5.482 1.916
52 HD2 PHE 8 2HD PHE 8 -10.402 3.450 0.423
53 HE1 PHE 8 1HE PHE 8 -8.077 7.651 1.658
54 HE2 PHE 8 2HE PHE 8 -11.559 5.621 0.171
55 HZ PHE 8 HZ PHE 8 -10.400 7.725 0.791
56 H GLY 9 H GLY 9 -6.500 0.722 -1.111
57 HA2 GLY 9 2HA GLY 9 -5.179 -0.945 0.883
58 HA3 GLY 9 1HA GLY 9 -5.833 -1.389 -0.743
59 H HIS 10 H HIS 10 -4.700 0.818 -2.175
60 HA HIS 10 HA HIS 10 -2.055 -0.243 -2.588
61 HB2 HIS 10 2HB HIS 10 -3.630 1.921 -4.094
62 HB3 HIS 10 1HB HIS 10 -2.062 1.207 -4.622
63 HD1 HIS 10 1HD HIS 10 -2.553 -1.794 -4.367
64 HD2 HIS 10 2HD HIS 10 -5.460 0.848 -5.843
65 HE1 HIS 10 1HE HIS 10 -4.170 -3.124 -5.833
66 H ILE 11 H ILE 11 -3.290 2.109 -0.514
67 HA ILE 11 HA ILE 11 -1.284 4.095 -0.971
68 HB ILE 11 HB ILE 11 -3.692 4.411 -0.033
69 HG12 ILE 11 2HG1 ILE 11 -2.925 6.335 1.447
70 HG13 ILE 11 1HG1 ILE 11 -1.230 5.829 1.135
71 HG21 ILE 11 1HG2 ILE 11 -2.290 3.822 2.649
72 HG22 ILE 11 2HG2 ILE 11 -3.394 2.673 1.809
73 HG23 ILE 11 3HG2 ILE 11 -4.005 4.277 2.359
74 HD11 ILE 11 3HD1 ILE 11 -1.589 6.195 -1.336
75 HD12 ILE 11 1HD1 ILE 11 -2.027 7.675 -0.409
76 HD13 ILE 11 2HD1 ILE 11 -3.324 6.580 -1.023
77 H GLN 12 H GLN 12 -1.628 1.109 0.763
78 HA GLN 12 HA GLN 12 0.445 1.528 2.678
79 HB2 GLN 12 2HB GLN 12 -0.887 -1.046 1.630
80 HB3 GLN 12 1HB GLN 12 0.166 -0.927 3.088
81 HG2 GLN 12 2HG GLN 12 -1.512 0.557 4.197
82 HG3 GLN 12 1HG GLN 12 -2.556 0.517 2.728
83 HE21 GLN 12 1HE2 GLN 12 -4.089 -1.092 2.630
84 HE22 GLN 12 2HE2 GLN 12 -4.107 -2.540 3.581
85 H VAL 13 H VAL 13 0.026 0.183 -0.584
86 HA VAL 13 HA VAL 13 2.512 -1.100 -0.752
87 HB VAL 13 HB VAL 13 0.617 -0.187 -2.973
88 HG11 VAL 13 1HG1 VAL 13 2.895 -2.289 -2.922
89 HG12 VAL 13 2HG1 VAL 13 2.861 -0.766 -3.891
90 HG13 VAL 13 3HG1 VAL 13 1.704 -2.087 -4.260
91 HG21 VAL 13 3HG2 VAL 13 -0.569 -1.628 -1.322
92 HG22 VAL 13 1HG2 VAL 13 0.781 -2.825 -1.363
93 HG23 VAL 13 2HG2 VAL 13 -0.243 -2.557 -2.822
94 H LYS 14 H LYS 14 1.346 2.102 -1.368
95 HA LYS 14 HA LYS 14 3.416 3.081 -2.933
96 HB2 LYS 14 2HB LYS 14 1.057 4.078 -2.468
97 HB3 LYS 14 1HB LYS 14 1.709 4.667 -0.911
98 HG2 LYS 14 2HG LYS 14 1.726 6.473 -2.511
99 HG3 LYS 14 1HG LYS 14 3.441 6.014 -2.233
100 HD2 LYS 14 2HD LYS 14 3.433 4.678 -4.346
101 HD3 LYS 14 1HD LYS 14 1.699 5.054 -4.596
102 HE2 LYS 14 2HE LYS 14 4.004 7.139 -4.543
103 HE3 LYS 14 1HE LYS 14 3.221 6.474 -6.033
104 HZ1 LYS 14 3HZ LYS 14 1.865 8.024 -3.891
105 HZ2 LYS 14 1HZ LYS 14 1.137 7.402 -5.294
106 HZ3 LYS 14 2HZ LYS 14 2.333 8.602 -5.418
107 H VAL 15 H VAL 15 3.004 2.799 0.599
108 HA VAL 15 HA VAL 15 5.259 4.387 1.283
109 HB VAL 15 HB VAL 15 3.547 2.408 2.865
110 HG11 VAL 15 1HG1 VAL 15 4.553 3.540 4.902
111 HG12 VAL 15 2HG1 VAL 15 5.742 4.370 3.832
112 HG13 VAL 15 3HG1 VAL 15 5.758 2.571 3.994
113 HG21 VAL 15 3HG2 VAL 15 2.551 4.510 3.797
114 HG22 VAL 15 1HG2 VAL 15 2.350 4.460 2.011
115 HG23 VAL 15 2HG2 VAL 15 3.623 5.502 2.741
116 H PHE 16 H PHE 16 4.648 0.937 0.565
117 HA PHE 16 HA PHE 16 7.104 0.019 1.658
118 HB2 PHE 16 2HB PHE 16 5.315 -1.310 -0.469
119 HB3 PHE 16 1HB PHE 16 6.617 -2.125 0.481
120 HD1 PHE 16 1HD PHE 16 5.768 -0.684 3.255
121 HD2 PHE 16 2HD PHE 16 3.679 -2.880 0.189
122 HE1 PHE 16 1HE PHE 16 4.057 -1.342 4.883
123 HE2 PHE 16 2HE PHE 16 1.967 -3.536 1.841
124 HZ PHE 16 HZ PHE 16 2.145 -2.761 4.190
125 H ASN 17 H ASN 17 6.067 1.317 -1.477
126 HA ASN 17 HA ASN 17 8.415 0.471 -2.888
127 HB2 ASN 17 2HB ASN 17 6.201 2.511 -3.574
128 HB3 ASN 17 1HB ASN 17 7.517 2.015 -4.708
129 HD21 ASN 17 1HD2 ASN 17 4.789 1.716 -5.352
130 HD22 ASN 17 2HD2 ASN 17 4.408 0.029 -5.459
131 H HIS 18 H HIS 18 7.425 3.207 -0.896
132 HA HIS 18 HA HIS 18 9.399 5.012 -1.902
133 HB2 HIS 18 2HB HIS 18 7.220 5.781 -0.890
134 HB3 HIS 18 1HB HIS 18 7.722 5.073 0.677
135 HD1 HIS 18 1HD HIS 18 7.590 7.486 1.753
136 HD2 HIS 18 2HD HIS 18 10.399 7.234 -1.356
137 HE1 HIS 18 1HE HIS 18 9.036 9.591 1.810
138 H GLY 19 H GLY 19 9.043 2.665 0.773
139 HA2 GLY 19 2HA GLY 19 11.436 3.456 2.114
140 HA3 GLY 19 1HA GLY 19 10.363 2.035 2.411
141 H GLU 20 H GLU 20 10.626 1.380 -0.574
142 HA GLU 20 HA GLU 20 12.962 -0.277 -0.415
143 HB2 GLU 20 2HB GLU 20 10.861 -1.070 -1.495
144 HB3 GLU 20 1HB GLU 20 10.951 0.273 -2.680
145 HG2 GLU 20 2HG GLU 20 13.109 -0.697 -3.586
146 HG3 GLU 20 1HG GLU 20 12.999 -2.029 -2.374
147 H HIS 21 H HIS 21 11.729 2.411 -2.469
148 HA HIS 21 HA HIS 21 12.602 4.007 -3.562
149 HB2 HIS 21 2HB HIS 21 13.639 4.476 -1.301
150 HB3 HIS 21 1HB HIS 21 15.163 3.756 -1.903
151 HD1 HIS 21 1HD HIS 21 16.710 5.687 -2.546
152 HD2 HIS 21 2HD HIS 21 12.706 6.642 -3.363
153 HE1 HIS 21 1HE HIS 21 16.638 8.043 -3.533
154 H ILE 22 H ILE 22 15.602 4.300 -4.180
155 HA ILE 22 HA ILE 22 15.797 2.257 -6.270
156 HB ILE 22 HB ILE 22 17.249 4.943 -6.029
157 HG12 ILE 22 2HG1 ILE 22 16.063 5.235 -8.345
158 HG13 ILE 22 1HG1 ILE 22 14.899 3.999 -7.764
159 HG21 ILE 22 1HG2 ILE 22 18.692 3.155 -7.032
160 HG22 ILE 22 2HG2 ILE 22 18.146 4.304 -8.297
161 HG23 ILE 22 3HG2 ILE 22 17.355 2.691 -8.153
162 HD11 ILE 22 3HD1 ILE 22 15.555 6.678 -6.341
163 HD12 ILE 22 1HD1 ILE 22 14.255 5.521 -5.866
164 HD13 ILE 22 2HD1 ILE 22 14.144 6.401 -7.427
165 H HIS 23 H HIS 23 17.888 4.255 -4.319
166 HA HIS 23 HA HIS 23 18.798 2.113 -2.706
167 HB2 HIS 23 2HB HIS 23 20.303 1.767 -4.694
168 HB3 HIS 23 1HB HIS 23 20.839 3.473 -4.597
169 HD1 HIS 23 1HD HIS 23 23.184 1.867 -4.435
170 HD2 HIS 23 2HD HIS 23 20.800 2.095 -0.986
171 HE1 HIS 23 1HE HIS 23 24.601 1.156 -2.432
172 H HIS 24 H HIS 24 20.752 4.982 -3.506
173 HA HIS 24 HA HIS 24 20.210 6.095 -0.915
174 HB2 HIS 24 2HB HIS 24 21.903 7.170 -3.245
175 HB3 HIS 24 1HB HIS 24 21.774 7.912 -1.612
176 HD1 HIS 24 1HD HIS 24 23.112 4.702 -3.260
177 HD2 HIS 24 2HD HIS 24 23.428 6.841 0.336
178 HE1 HIS 24 1HE HIS 24 24.964 3.637 -1.863
179 HN1 NH2 25 1H NH2 25 18.553 8.333 -4.043
180 HN2 NH2 25 2H NH2 25 19.889 7.274 -4.351
Start of MODEL 14
1 H1 ACE 1 1HY ACE 1 -22.682 -1.640 -1.299
2 H2 ACE 1 2HY ACE 1 -22.816 -3.308 -0.620
3 H3 ACE 1 3HY ACE 1 -23.104 -1.876 0.441
4 H PHE 2 H PHE 2 -20.524 -3.017 -1.876
5 HA PHE 2 HA PHE 2 -18.518 -2.769 0.234
6 HB2 PHE 2 2HB PHE 2 -18.325 -3.965 -2.609
7 HB3 PHE 2 1HB PHE 2 -17.017 -4.004 -1.362
8 HD1 PHE 2 2HD PHE 2 -17.634 -5.059 0.942
9 HD2 PHE 2 1HD PHE 2 -19.862 -5.748 -2.670
10 HE1 PHE 2 2HE PHE 2 -18.568 -7.132 1.912
11 HE2 PHE 2 1HE PHE 2 -20.794 -7.823 -1.697
12 HZ PHE 2 HZ PHE 2 -20.150 -8.518 0.597
13 H GLU 3 H GLU 3 -16.317 -1.950 -0.643
14 HA GLU 3 HA GLU 3 -16.739 0.642 -1.867
15 HB2 GLU 3 2HB GLU 3 -15.273 0.428 0.145
16 HB3 GLU 3 1HB GLU 3 -14.203 -0.699 -0.749
17 HG2 GLU 3 2HG GLU 3 -13.717 1.168 -2.420
18 HG3 GLU 3 1HG GLU 3 -14.760 2.270 -1.448
19 H ASP 4 H ASP 4 -14.442 -2.085 -2.262
20 HA ASP 4 HA ASP 4 -13.474 -3.059 -3.943
21 HB2 ASP 4 2HB ASP 4 -15.887 -3.554 -4.610
22 HB3 ASP 4 1HB ASP 4 -15.773 -2.203 -5.787
23 H LEU 5 H LEU 5 -12.230 -0.880 -3.301
24 HA LEU 5 HA LEU 5 -11.160 0.047 -5.799
25 HB2 LEU 5 2HB LEU 5 -13.066 1.661 -5.071
26 HB3 LEU 5 1HB LEU 5 -12.019 2.136 -3.697
27 HG LEU 5 HG LEU 5 -11.235 2.331 -6.676
28 HD11 LEU 5 1HD1 LEU 5 -11.834 4.743 -6.554
29 HD12 LEU 5 2HD1 LEU 5 -12.429 4.523 -4.864
30 HD13 LEU 5 3HD1 LEU 5 -13.264 3.694 -6.233
31 HD21 LEU 5 3HD2 LEU 5 -9.990 3.658 -4.178
32 HD22 LEU 5 1HD2 LEU 5 -9.579 4.072 -5.884
33 HD23 LEU 5 2HD2 LEU 5 -9.220 2.433 -5.256
34 HA PRO 6 HA PRO 6 -8.022 -0.489 -2.473
35 HB2 PRO 6 2HB PRO 6 -5.720 -0.421 -4.009
36 HB3 PRO 6 1HB PRO 6 -6.820 -1.848 -3.968
37 HG2 PRO 6 2HG PRO 6 -6.749 0.379 -6.068
38 HG3 PRO 6 1HG PRO 6 -6.782 -1.414 -6.330
39 HD2 PRO 6 2HD PRO 6 -9.065 0.194 -6.393
40 HD3 PRO 6 1HD PRO 6 -9.118 -1.527 -5.789
41 H ASN 7 H ASN 7 -8.695 1.589 -1.564
42 HA ASN 7 HA ASN 7 -7.416 3.968 -2.599
43 HB2 ASN 7 2HB ASN 7 -9.820 4.030 -1.819
44 HB3 ASN 7 1HB ASN 7 -9.284 3.569 -0.174
45 HD21 ASN 7 1HD2 ASN 7 -8.870 5.291 1.207
46 HD22 ASN 7 2HD2 ASN 7 -8.550 6.926 0.730
47 H PHE 8 H PHE 8 -7.751 2.213 0.392
48 HA PHE 8 HA PHE 8 -5.279 3.188 1.514
49 HB2 PHE 8 2HB PHE 8 -7.387 2.781 2.923
50 HB3 PHE 8 1HB PHE 8 -7.204 1.019 2.607
51 HD1 PHE 8 1HD PHE 8 -5.428 4.034 4.015
52 HD2 PHE 8 2HD PHE 8 -5.739 -0.254 4.001
53 HE1 PHE 8 1HE PHE 8 -3.826 3.910 5.896
54 HE2 PHE 8 2HE PHE 8 -4.139 -0.375 5.883
55 HZ PHE 8 HZ PHE 8 -3.174 1.706 6.830
56 H GLY 9 H GLY 9 -6.449 0.484 -0.395
57 HA2 GLY 9 2HA GLY 9 -4.427 -1.380 0.291
58 HA3 GLY 9 1HA GLY 9 -5.547 -1.375 -1.127
59 H HIS 10 H HIS 10 -4.692 1.346 -1.969
60 HA HIS 10 HA HIS 10 -2.318 0.647 -3.432
61 HB2 HIS 10 2HB HIS 10 -4.069 1.972 -4.573
62 HB3 HIS 10 1HB HIS 10 -3.991 3.222 -3.288
63 HD1 HIS 10 1HD HIS 10 -1.486 1.655 -5.813
64 HD2 HIS 10 2HD HIS 10 -2.337 5.314 -3.944
65 HE1 HIS 10 1HE HIS 10 0.169 3.397 -6.683
66 H ILE 11 H ILE 11 -3.311 2.747 -0.696
67 HA ILE 11 HA ILE 11 -0.963 4.243 -0.660
68 HB ILE 11 HB ILE 11 -3.516 4.338 0.510
69 HG12 ILE 11 2HG1 ILE 11 -2.742 6.626 1.283
70 HG13 ILE 11 1HG1 ILE 11 -1.093 6.216 0.691
71 HG21 ILE 11 1HG2 ILE 11 -3.179 4.861 2.874
72 HG22 ILE 11 2HG2 ILE 11 -1.437 4.435 2.785
73 HG23 ILE 11 3HG2 ILE 11 -2.702 3.161 2.552
74 HD11 ILE 11 3HD1 ILE 11 -2.454 7.544 -0.984
75 HD12 ILE 11 1HD1 ILE 11 -3.680 6.219 -1.018
76 HD13 ILE 11 2HD1 ILE 11 -2.012 5.925 -1.639
77 H GLN 12 H GLN 12 -1.757 1.142 0.757
78 HA GLN 12 HA GLN 12 0.185 1.181 2.802
79 HB2 GLN 12 2HB GLN 12 -1.899 -0.215 2.771
80 HB3 GLN 12 1HB GLN 12 -1.232 -1.165 1.404
81 HG2 GLN 12 2HG GLN 12 0.667 -1.930 2.882
82 HG3 GLN 12 1HG GLN 12 0.001 -0.957 4.245
83 HE21 GLN 12 1HE2 GLN 12 -2.492 -1.425 4.649
84 HE22 GLN 12 2HE2 GLN 12 -2.951 -3.096 4.664
85 H VAL 13 H VAL 13 0.033 -0.046 -0.559
86 HA VAL 13 HA VAL 13 2.573 -1.297 -0.474
87 HB VAL 13 HB VAL 13 0.693 -0.620 -2.793
88 HG11 VAL 13 1HG1 VAL 13 2.973 -1.037 -3.699
89 HG12 VAL 13 2HG1 VAL 13 1.945 -2.476 -3.999
90 HG13 VAL 13 3HG1 VAL 13 3.151 -2.504 -2.658
91 HG21 VAL 13 3HG2 VAL 13 1.080 -3.187 -1.106
92 HG22 VAL 13 1HG2 VAL 13 0.029 -3.041 -2.563
93 HG23 VAL 13 2HG2 VAL 13 -0.364 -2.109 -1.081
94 H LYS 14 H LYS 14 1.399 1.883 -1.113
95 HA LYS 14 HA LYS 14 3.452 2.765 -2.856
96 HB2 LYS 14 2HB LYS 14 1.290 3.768 -3.000
97 HB3 LYS 14 1HB LYS 14 1.211 4.076 -1.243
98 HG2 LYS 14 2HG LYS 14 3.373 5.499 -2.853
99 HG3 LYS 14 1HG LYS 14 1.658 5.998 -3.040
100 HD2 LYS 14 2HD LYS 14 1.421 6.315 -0.590
101 HD3 LYS 14 1HD LYS 14 3.124 5.836 -0.342
102 HE2 LYS 14 2HE LYS 14 2.946 8.303 -0.271
103 HE3 LYS 14 1HE LYS 14 3.891 7.811 -1.735
104 HZ1 LYS 14 3HZ LYS 14 2.288 9.514 -2.222
105 HZ2 LYS 14 1HZ LYS 14 1.009 8.546 -1.661
106 HZ3 LYS 14 2HZ LYS 14 1.886 8.079 -3.038
107 H VAL 15 H VAL 15 2.944 2.695 0.679
108 HA VAL 15 HA VAL 15 5.127 4.421 1.283
109 HB VAL 15 HB VAL 15 3.397 2.518 2.918
110 HG11 VAL 15 1HG1 VAL 15 5.672 4.382 3.893
111 HG12 VAL 15 2HG1 VAL 15 5.593 2.586 4.081
112 HG13 VAL 15 3HG1 VAL 15 4.426 3.629 4.955
113 HG21 VAL 15 3HG2 VAL 15 3.644 5.604 2.796
114 HG22 VAL 15 1HG2 VAL 15 2.462 4.664 3.781
115 HG23 VAL 15 2HG2 VAL 15 2.356 4.651 1.984
116 H PHE 16 H PHE 16 4.658 0.899 0.830
117 HA PHE 16 HA PHE 16 7.170 0.164 1.922
118 HB2 PHE 16 2HB PHE 16 5.380 -1.333 -0.098
119 HB3 PHE 16 1HB PHE 16 6.761 -2.058 0.815
120 HD1 PHE 16 2HD PHE 16 5.898 -0.502 3.568
121 HD2 PHE 16 1HD PHE 16 3.932 -3.041 0.688
122 HE1 PHE 16 2HE PHE 16 4.340 -1.267 5.296
123 HE2 PHE 16 1HE PHE 16 2.385 -3.815 2.449
124 HZ PHE 16 HZ PHE 16 2.579 -2.926 4.755
125 H ASN 17 H ASN 17 6.014 1.149 -1.285
126 HA ASN 17 HA ASN 17 8.348 0.264 -2.657
127 HB2 ASN 17 2HB ASN 17 5.930 0.393 -3.566
128 HB3 ASN 17 1HB ASN 17 6.132 2.178 -3.636
129 HD21 ASN 17 1HD2 ASN 17 5.534 1.474 -5.967
130 HD22 ASN 17 2HD2 ASN 17 6.841 1.149 -7.059
131 H HIS 18 H HIS 18 7.272 3.165 -0.960
132 HA HIS 18 HA HIS 18 9.176 4.932 -2.177
133 HB2 HIS 18 2HB HIS 18 6.970 5.731 -1.244
134 HB3 HIS 18 1HB HIS 18 7.543 5.277 0.394
135 HD1 HIS 18 1HD HIS 18 8.379 7.714 -2.477
136 HD2 HIS 18 2HD HIS 18 9.319 7.105 1.559
137 HE1 HIS 18 1HE HIS 18 9.715 9.736 -1.666
138 H GLY 19 H GLY 19 9.038 2.664 0.537
139 HA2 GLY 19 2HA GLY 19 11.396 3.717 1.818
140 HA3 GLY 19 1HA GLY 19 10.426 2.247 2.211
141 H GLU 20 H GLU 20 10.586 1.498 -0.755
142 HA GLU 20 HA GLU 20 13.005 -0.045 -0.584
143 HB2 GLU 20 2HB GLU 20 10.877 -1.045 -1.413
144 HB3 GLU 20 1HB GLU 20 10.823 0.146 -2.747
145 HG2 GLU 20 2HG GLU 20 13.011 -0.829 -3.640
146 HG3 GLU 20 1HG GLU 20 12.976 -2.038 -2.302
147 H HIS 21 H HIS 21 11.569 1.936 -3.267
148 HA HIS 21 HA HIS 21 14.181 2.761 -4.087
149 HB2 HIS 21 2HB HIS 21 11.425 3.370 -5.307
150 HB3 HIS 21 1HB HIS 21 13.022 3.794 -6.023
151 HD1 HIS 21 1HD HIS 21 10.834 0.738 -5.268
152 HD2 HIS 21 2HD HIS 21 14.320 1.711 -7.391
153 HE1 HIS 21 1HE HIS 21 11.495 -1.286 -6.680
154 H ILE 22 H ILE 22 15.043 4.592 -3.226
155 HA ILE 22 HA ILE 22 13.225 6.639 -2.161
156 HB ILE 22 HB ILE 22 16.080 6.109 -1.210
157 HG12 ILE 22 2HG1 ILE 22 13.445 5.126 0.044
158 HG13 ILE 22 1HG1 ILE 22 14.711 4.093 -0.704
159 HG21 ILE 22 1HG2 ILE 22 15.079 8.445 -0.927
160 HG22 ILE 22 2HG2 ILE 22 15.359 7.634 0.646
161 HG23 ILE 22 3HG2 ILE 22 13.694 7.714 -0.040
162 HD11 ILE 22 3HD1 ILE 22 16.364 4.871 1.036
163 HD12 ILE 22 1HD1 ILE 22 14.945 3.996 1.722
164 HD13 ILE 22 2HD1 ILE 22 15.038 5.788 1.850
165 H HIS 23 H HIS 23 13.331 6.812 -4.621
166 HA HIS 23 HA HIS 23 13.770 7.986 -6.364
167 HB2 HIS 23 2HB HIS 23 13.895 9.980 -4.899
168 HB3 HIS 23 1HB HIS 23 15.661 9.732 -4.705
169 HD1 HIS 23 1HD HIS 23 15.768 12.230 -5.781
170 HD2 HIS 23 2HD HIS 23 14.441 9.245 -8.418
171 HE1 HIS 23 1HE HIS 23 15.925 13.140 -8.163
172 H HIS 24 H HIS 24 17.027 8.986 -5.929
173 HA HIS 24 HA HIS 24 17.925 6.965 -7.775
174 HB2 HIS 24 2HB HIS 24 18.625 9.350 -8.056
175 HB3 HIS 24 1HB HIS 24 19.394 9.311 -6.437
176 HD1 HIS 24 1HD HIS 24 19.696 7.305 -9.746
177 HD2 HIS 24 2HD HIS 24 22.076 8.677 -6.575
178 HE1 HIS 24 1HE HIS 24 22.122 6.669 -10.240
179 HN1 NH2 25 1H NH2 25 19.517 4.783 -5.484
180 HN2 NH2 25 2H NH2 25 18.800 5.042 -7.040
Start of MODEL 15
1 H1 ACE 1 1HY ACE 1 -21.746 4.852 3.965
2 H2 ACE 1 2HY ACE 1 -21.185 6.449 3.335
3 H3 ACE 1 3HY ACE 1 -22.145 5.347 2.275
4 H PHE 2 H PHE 2 -19.226 5.104 4.384
5 HA PHE 2 HA PHE 2 -17.244 4.477 4.196
6 HB2 PHE 2 2HB PHE 2 -16.628 2.228 3.358
7 HB3 PHE 2 1HB PHE 2 -18.066 2.278 4.418
8 HD1 PHE 2 2HD PHE 2 -17.029 2.073 0.801
9 HD2 PHE 2 1HD PHE 2 -20.125 1.395 3.705
10 HE1 PHE 2 2HE PHE 2 -18.343 0.851 -0.890
11 HE2 PHE 2 1HE PHE 2 -21.442 0.170 2.007
12 HZ PHE 2 HZ PHE 2 -20.557 -0.102 -0.295
13 H GLU 3 H GLU 3 -15.320 3.587 2.679
14 HA GLU 3 HA GLU 3 -15.281 5.315 0.298
15 HB2 GLU 3 2HB GLU 3 -13.071 4.892 2.405
16 HB3 GLU 3 1HB GLU 3 -12.794 5.632 0.789
17 HG2 GLU 3 2HG GLU 3 -14.638 6.744 3.005
18 HG3 GLU 3 1HG GLU 3 -12.984 7.331 2.601
19 H ASP 4 H ASP 4 -12.753 3.258 1.606
20 HA ASP 4 HA ASP 4 -11.516 1.748 0.659
21 HB2 ASP 4 2HB ASP 4 -12.537 -0.527 0.299
22 HB3 ASP 4 1HB ASP 4 -12.725 0.258 1.897
23 H LEU 5 H LEU 5 -11.108 3.341 -1.043
24 HA LEU 5 HA LEU 5 -11.902 2.510 -3.707
25 HB2 LEU 5 2HB LEU 5 -10.198 4.782 -2.526
26 HB3 LEU 5 1HB LEU 5 -10.138 4.409 -4.278
27 HG LEU 5 HG LEU 5 -12.526 4.847 -4.546
28 HD11 LEU 5 1HD1 LEU 5 -13.815 6.112 -2.782
29 HD12 LEU 5 2HD1 LEU 5 -12.528 5.711 -1.584
30 HD13 LEU 5 3HD1 LEU 5 -13.505 4.398 -2.345
31 HD21 LEU 5 3HD2 LEU 5 -10.825 6.613 -4.950
32 HD22 LEU 5 1HD2 LEU 5 -10.958 7.159 -3.235
33 HD23 LEU 5 2HD2 LEU 5 -12.369 7.325 -4.348
34 HA PRO 6 HA PRO 6 -8.020 0.250 -3.940
35 HB2 PRO 6 2HB PRO 6 -7.335 0.333 -6.642
36 HB3 PRO 6 1HB PRO 6 -8.820 -0.506 -6.058
37 HG2 PRO 6 2HG PRO 6 -8.620 2.367 -7.122
38 HG3 PRO 6 1HG PRO 6 -9.733 1.047 -7.682
39 HD2 PRO 6 2HD PRO 6 -10.527 2.925 -5.826
40 HD3 PRO 6 1HD PRO 6 -11.041 1.184 -5.652
41 H ASN 7 H ASN 7 -8.057 3.360 -3.616
42 HA ASN 7 HA ASN 7 -5.264 3.906 -4.261
43 HB2 ASN 7 2HB ASN 7 -7.532 5.798 -3.336
44 HB3 ASN 7 1HB ASN 7 -5.843 6.311 -3.716
45 HD21 ASN 7 1HD2 ASN 7 -5.075 5.526 -6.031
46 HD22 ASN 7 2HD2 ASN 7 -6.210 5.758 -7.320
47 H PHE 8 H PHE 8 -7.749 3.574 -1.879
48 HA PHE 8 HA PHE 8 -6.003 4.079 0.389
49 HB2 PHE 8 2HB PHE 8 -8.960 3.193 0.290
50 HB3 PHE 8 1HB PHE 8 -8.056 3.667 1.783
51 HD1 PHE 8 2HD PHE 8 -6.589 6.096 1.048
52 HD2 PHE 8 1HD PHE 8 -10.550 4.840 -0.082
53 HE1 PHE 8 2HE PHE 8 -7.235 8.443 0.686
54 HE2 PHE 8 1HE PHE 8 -11.185 7.201 -0.441
55 HZ PHE 8 HZ PHE 8 -9.530 9.006 -0.065
56 H GLY 9 H GLY 9 -6.800 1.489 -1.695
57 HA2 GLY 9 2HA GLY 9 -6.313 -0.581 0.297
58 HA3 GLY 9 1HA GLY 9 -6.710 -0.739 -1.460
59 H HIS 10 H HIS 10 -4.836 1.195 -2.413
60 HA HIS 10 HA HIS 10 -2.451 -0.438 -2.398
61 HB2 HIS 10 2HB HIS 10 -3.618 0.363 -4.500
62 HB3 HIS 10 1HB HIS 10 -3.186 2.044 -4.067
63 HD1 HIS 10 1HD HIS 10 -0.704 2.716 -4.720
64 HD2 HIS 10 2HD HIS 10 -1.508 -1.357 -5.326
65 HE1 HIS 10 1HE HIS 10 1.213 1.722 -6.085
66 H ILE 11 H ILE 11 -3.464 1.750 -0.222
67 HA ILE 11 HA ILE 11 -1.651 3.840 -0.428
68 HB ILE 11 HB ILE 11 -3.841 3.913 0.724
69 HG12 ILE 11 2HG1 ILE 11 -3.169 5.299 2.681
70 HG13 ILE 11 1HG1 ILE 11 -1.457 4.812 2.453
71 HG21 ILE 11 1HG2 ILE 11 -3.638 1.678 1.903
72 HG22 ILE 11 2HG2 ILE 11 -4.146 3.031 2.976
73 HG23 ILE 11 3HG2 ILE 11 -2.457 2.422 3.045
74 HD11 ILE 11 3HD1 ILE 11 -2.007 7.080 1.467
75 HD12 ILE 11 1HD1 ILE 11 -3.184 6.293 0.349
76 HD13 ILE 11 2HD1 ILE 11 -1.420 5.930 0.215
77 H GLN 12 H GLN 12 -1.407 0.669 1.147
78 HA GLN 12 HA GLN 12 0.874 1.357 2.710
79 HB2 GLN 12 2HB GLN 12 -0.828 -0.366 3.394
80 HB3 GLN 12 1HB GLN 12 -0.365 -1.365 1.985
81 HG2 GLN 12 2HG GLN 12 0.634 -2.218 4.095
82 HG3 GLN 12 1HG GLN 12 1.918 -1.715 2.944
83 HE21 GLN 12 1HE2 GLN 12 3.536 -0.497 3.886
84 HE22 GLN 12 2HE2 GLN 12 3.375 0.520 5.279
85 H VAL 13 H VAL 13 0.236 0.153 -0.542
86 HA VAL 13 HA VAL 13 2.727 -1.110 -0.918
87 HB VAL 13 HB VAL 13 0.768 -0.106 -3.042
88 HG11 VAL 13 1HG1 VAL 13 1.776 -2.019 -4.379
89 HG12 VAL 13 2HG1 VAL 13 2.981 -2.279 -3.065
90 HG13 VAL 13 3HG1 VAL 13 2.980 -0.741 -4.010
91 HG21 VAL 13 3HG2 VAL 13 -0.464 -1.538 -1.430
92 HG22 VAL 13 1HG2 VAL 13 0.856 -2.771 -1.476
93 HG23 VAL 13 2HG2 VAL 13 -0.153 -2.458 -2.936
94 H LYS 14 H LYS 14 1.530 2.117 -1.218
95 HA LYS 14 HA LYS 14 3.556 3.191 -2.894
96 HB2 LYS 14 2HB LYS 14 1.687 4.524 -0.855
97 HB3 LYS 14 1HB LYS 14 2.746 5.436 -1.988
98 HG2 LYS 14 2HG LYS 14 1.528 4.620 -3.931
99 HG3 LYS 14 1HG LYS 14 0.639 3.421 -2.944
100 HD2 LYS 14 2HD LYS 14 -0.387 5.325 -1.621
101 HD3 LYS 14 1HD LYS 14 0.332 6.474 -2.805
102 HE2 LYS 14 2HE LYS 14 -0.993 5.385 -4.656
103 HE3 LYS 14 1HE LYS 14 -1.659 4.185 -3.474
104 HZ1 LYS 14 3HZ LYS 14 -2.043 7.130 -3.377
105 HZ2 LYS 14 1HZ LYS 14 -2.661 6.000 -2.271
106 HZ3 LYS 14 2HZ LYS 14 -3.179 5.975 -3.888
107 H VAL 15 H VAL 15 3.092 2.888 0.657
108 HA VAL 15 HA VAL 15 5.373 4.390 1.373
109 HB VAL 15 HB VAL 15 3.721 2.327 2.922
110 HG11 VAL 15 1HG1 VAL 15 5.791 4.418 3.894
111 HG12 VAL 15 2HG1 VAL 15 5.933 2.622 4.034
112 HG13 VAL 15 3HG1 VAL 15 4.670 3.496 4.962
113 HG21 VAL 15 3HG2 VAL 15 2.622 4.374 3.881
114 HG22 VAL 15 1HG2 VAL 15 2.374 4.279 2.106
115 HG23 VAL 15 2HG2 VAL 15 3.596 5.417 2.780
116 H PHE 16 H PHE 16 4.702 0.969 0.667
117 HA PHE 16 HA PHE 16 7.107 -0.073 1.686
118 HB2 PHE 16 2HB PHE 16 4.849 -1.285 1.277
119 HB3 PHE 16 1HB PHE 16 5.252 -1.293 -0.472
120 HD1 PHE 16 2HD PHE 16 6.359 -2.418 2.932
121 HD2 PHE 16 1HD PHE 16 6.748 -2.985 -1.312
122 HE1 PHE 16 2HE PHE 16 7.550 -4.550 3.323
123 HE2 PHE 16 1HE PHE 16 7.951 -5.111 -0.916
124 HZ PHE 16 HZ PHE 16 8.345 -5.903 1.403
125 H ASN 17 H ASN 17 6.156 1.449 -1.362
126 HA ASN 17 HA ASN 17 8.319 0.373 -2.885
127 HB2 ASN 17 2HB ASN 17 5.991 1.042 -3.794
128 HB3 ASN 17 1HB ASN 17 6.464 2.756 -3.555
129 HD21 ASN 17 1HD2 ASN 17 7.113 -0.279 -5.345
130 HD22 ASN 17 2HD2 ASN 17 8.019 0.419 -6.649
131 H HIS 18 H HIS 18 7.481 3.440 -1.213
132 HA HIS 18 HA HIS 18 9.644 4.925 -2.233
133 HB2 HIS 18 2HB HIS 18 7.879 5.385 0.241
134 HB3 HIS 18 1HB HIS 18 8.990 6.610 -0.477
135 HD1 HIS 18 1HD HIS 18 6.079 7.383 -0.292
136 HD2 HIS 18 2HD HIS 18 7.596 5.371 -3.651
137 HE1 HIS 18 1HE HIS 18 4.522 7.835 -2.267
138 H GLY 19 H GLY 19 9.085 3.036 0.765
139 HA2 GLY 19 2HA GLY 19 11.562 3.810 1.968
140 HA3 GLY 19 1HA GLY 19 10.385 2.535 2.469
141 H GLU 20 H GLU 20 10.357 1.285 -0.183
142 HA GLU 20 HA GLU 20 11.249 -0.174 -1.401
143 HB2 GLU 20 2HB GLU 20 13.009 1.484 -1.974
144 HB3 GLU 20 1HB GLU 20 14.049 0.805 -0.685
145 HG2 GLU 20 2HG GLU 20 14.701 -0.066 -2.918
146 HG3 GLU 20 1HG GLU 20 14.111 -1.404 -1.870
147 H HIS 21 H HIS 21 10.205 -1.509 0.132
148 HA HIS 21 HA HIS 21 9.907 -3.202 1.287
149 HB2 HIS 21 2HB HIS 21 11.280 -5.204 1.074
150 HB3 HIS 21 1HB HIS 21 11.076 -4.323 -0.469
151 HD1 HIS 21 1HD HIS 21 13.209 -4.332 -1.780
152 HD2 HIS 21 2HD HIS 21 14.024 -4.194 2.335
153 HE1 HIS 21 1HE HIS 21 15.745 -4.310 -1.467
154 H ILE 22 H ILE 22 10.637 -4.804 3.045
155 HA ILE 22 HA ILE 22 11.952 -3.267 5.175
156 HB ILE 22 HB ILE 22 10.741 -4.561 6.828
157 HG12 ILE 22 2HG1 ILE 22 9.104 -5.784 4.508
158 HG13 ILE 22 1HG1 ILE 22 10.348 -6.658 5.468
159 HG21 ILE 22 1HG2 ILE 22 8.589 -3.376 6.536
160 HG22 ILE 22 2HG2 ILE 22 8.890 -3.179 4.772
161 HG23 ILE 22 3HG2 ILE 22 9.945 -2.341 5.970
162 HD11 ILE 22 3HD1 ILE 22 8.114 -7.195 6.324
163 HD12 ILE 22 1HD1 ILE 22 7.725 -5.454 6.561
164 HD13 ILE 22 2HD1 ILE 22 9.009 -6.237 7.560
165 H HIS 23 H HIS 23 12.041 -6.050 3.152
166 HA HIS 23 HA HIS 23 14.535 -6.811 4.269
167 HB2 HIS 23 2HB HIS 23 12.936 -8.213 5.650
168 HB3 HIS 23 1HB HIS 23 12.206 -8.847 4.138
169 HD1 HIS 23 1HD HIS 23 13.645 -10.691 2.867
170 HD2 HIS 23 2HD HIS 23 15.509 -9.243 6.337
171 HE1 HIS 23 1HE HIS 23 15.621 -12.216 3.403
172 H HIS 24 H HIS 24 15.807 -7.751 2.626
173 HA HIS 24 HA HIS 24 14.796 -7.221 -0.002
174 HB2 HIS 24 2HB HIS 24 17.125 -6.583 0.670
175 HB3 HIS 24 1HB HIS 24 17.518 -8.317 0.905
176 HD1 HIS 24 1HD HIS 24 16.129 -6.112 -1.970
177 HD2 HIS 24 2HD HIS 24 18.631 -9.427 -1.371
178 HE1 HIS 24 1HE HIS 24 17.075 -6.815 -4.239
179 HN1 NH2 25 1H NH2 25 13.925 -10.487 -1.044
180 HN2 NH2 25 2H NH2 25 13.706 -8.772 -1.176
Start of MODEL 16
1 H1 ACE 1 1HY ACE 1 -14.552 -4.745 6.646
2 H2 ACE 1 2HY ACE 1 -13.364 -5.948 6.008
3 H3 ACE 1 3HY ACE 1 -13.841 -4.530 4.997
4 H PHE 2 H PHE 2 -16.485 -4.392 4.935
5 HA PHE 2 HA PHE 2 -17.738 -6.949 4.571
6 HB2 PHE 2 2HB PHE 2 -19.753 -5.637 3.847
7 HB3 PHE 2 1HB PHE 2 -19.158 -5.205 5.484
8 HD1 PHE 2 1HD PHE 2 -17.871 -3.065 5.836
9 HD2 PHE 2 2HD PHE 2 -19.817 -3.973 2.111
10 HE1 PHE 2 1HE PHE 2 -17.741 -0.684 5.185
11 HE2 PHE 2 2HE PHE 2 -19.684 -1.591 1.463
12 HZ PHE 2 HZ PHE 2 -18.641 0.058 2.996
13 H GLU 3 H GLU 3 -16.605 -4.203 2.557
14 HA GLU 3 HA GLU 3 -16.879 -5.754 0.118
15 HB2 GLU 3 2HB GLU 3 -17.479 -3.334 0.122
16 HB3 GLU 3 1HB GLU 3 -15.821 -2.911 0.656
17 HG2 GLU 3 2HG GLU 3 -14.892 -3.844 -1.495
18 HG3 GLU 3 1HG GLU 3 -16.556 -4.322 -2.002
19 H ASP 4 H ASP 4 -14.393 -3.971 1.993
20 HA ASP 4 HA ASP 4 -12.281 -4.241 2.398
21 HB2 ASP 4 2HB ASP 4 -13.008 -6.574 3.145
22 HB3 ASP 4 1HB ASP 4 -12.430 -7.189 1.564
23 H LEU 5 H LEU 5 -12.420 -2.767 0.454
24 HA LEU 5 HA LEU 5 -11.248 -3.871 -1.937
25 HB2 LEU 5 2HB LEU 5 -11.615 -1.696 -2.976
26 HB3 LEU 5 1HB LEU 5 -13.139 -2.315 -2.258
27 HG LEU 5 HG LEU 5 -11.320 -0.151 -1.033
28 HD11 LEU 5 1HD1 LEU 5 -13.944 0.151 -2.618
29 HD12 LEU 5 2HD1 LEU 5 -12.287 0.568 -3.199
30 HD13 LEU 5 3HD1 LEU 5 -13.015 1.479 -1.824
31 HD21 LEU 5 3HD2 LEU 5 -12.653 -1.140 0.783
32 HD22 LEU 5 1HD2 LEU 5 -14.157 -1.042 -0.210
33 HD23 LEU 5 2HD2 LEU 5 -13.340 0.460 0.356
34 HA PRO 6 HA PRO 6 -7.341 -1.969 -0.654
35 HB2 PRO 6 2HB PRO 6 -5.886 -2.045 -2.985
36 HB3 PRO 6 1HB PRO 6 -6.388 -3.549 -2.133
37 HG2 PRO 6 2HG PRO 6 -7.793 -2.226 -4.515
38 HG3 PRO 6 1HG PRO 6 -7.296 -3.959 -4.327
39 HD2 PRO 6 2HD PRO 6 -9.864 -3.014 -3.731
40 HD3 PRO 6 1HD PRO 6 -9.101 -4.397 -2.818
41 H ASN 7 H ASN 7 -8.963 0.019 -0.408
42 HA ASN 7 HA ASN 7 -8.437 2.102 -2.336
43 HB2 ASN 7 2HB ASN 7 -10.668 1.992 -1.173
44 HB3 ASN 7 1HB ASN 7 -9.853 2.221 0.404
45 HD21 ASN 7 1HD2 ASN 7 -9.662 4.354 1.088
46 HD22 ASN 7 2HD2 ASN 7 -9.820 5.760 0.088
47 H PHE 8 H PHE 8 -7.964 1.558 1.077
48 HA PHE 8 HA PHE 8 -5.673 3.308 1.241
49 HB2 PHE 8 2HB PHE 8 -7.416 3.130 3.113
50 HB3 PHE 8 1HB PHE 8 -6.850 1.447 3.415
51 HD1 PHE 8 1HD PHE 8 -5.506 4.977 3.038
52 HD2 PHE 8 2HD PHE 8 -5.143 1.178 5.021
53 HE1 PHE 8 1HE PHE 8 -3.694 5.885 4.453
54 HE2 PHE 8 2HE PHE 8 -3.331 2.092 6.435
55 HZ PHE 8 HZ PHE 8 -2.601 4.446 6.152
56 H GLY 9 H GLY 9 -6.354 -0.005 0.493
57 HA2 GLY 9 2HA GLY 9 -3.853 -1.091 1.365
58 HA3 GLY 9 1HA GLY 9 -5.144 -1.838 0.355
59 H HIS 10 H HIS 10 -4.881 0.841 -1.322
60 HA HIS 10 HA HIS 10 -2.789 -0.114 -3.104
61 HB2 HIS 10 2HB HIS 10 -4.965 0.591 -4.092
62 HB3 HIS 10 1HB HIS 10 -4.808 2.201 -3.315
63 HD1 HIS 10 1HD HIS 10 -2.548 0.101 -5.687
64 HD2 HIS 10 2HD HIS 10 -3.931 4.028 -5.157
65 HE1 HIS 10 1HE HIS 10 -1.581 1.545 -7.559
66 H ILE 11 H ILE 11 -3.552 2.450 -0.766
67 HA ILE 11 HA ILE 11 -1.327 4.106 -1.412
68 HB ILE 11 HB ILE 11 -3.575 4.068 0.559
69 HG12 ILE 11 2HG1 ILE 11 -3.627 6.512 -0.058
70 HG13 ILE 11 1HG1 ILE 11 -2.188 6.271 -1.105
71 HG21 ILE 11 1HG2 ILE 11 -1.729 4.329 2.180
72 HG22 ILE 11 2HG2 ILE 11 -2.576 5.890 1.950
73 HG23 ILE 11 3HG2 ILE 11 -0.979 5.626 1.164
74 HD11 ILE 11 3HD1 ILE 11 -3.533 4.734 -2.587
75 HD12 ILE 11 1HD1 ILE 11 -4.312 6.346 -2.420
76 HD13 ILE 11 2HD1 ILE 11 -4.953 4.945 -1.492
77 H GLN 12 H GLN 12 -1.889 1.251 0.546
78 HA GLN 12 HA GLN 12 0.281 1.469 2.289
79 HB2 GLN 12 2HB GLN 12 -1.735 -0.025 2.529
80 HB3 GLN 12 1HB GLN 12 -1.119 -1.035 1.181
81 HG2 GLN 12 2HG GLN 12 0.923 -1.607 2.560
82 HG3 GLN 12 1HG GLN 12 0.307 -0.565 3.896
83 HE21 GLN 12 1HE2 GLN 12 -2.094 -1.107 4.558
84 HE22 GLN 12 2HE2 GLN 12 -2.486 -2.789 4.705
85 H VAL 13 H VAL 13 -0.027 0.399 -1.088
86 HA VAL 13 HA VAL 13 2.417 -0.992 -1.207
87 HB VAL 13 HB VAL 13 0.783 0.228 -3.494
88 HG11 VAL 13 1HG1 VAL 13 1.887 -1.626 -4.833
89 HG12 VAL 13 2HG1 VAL 13 2.911 -2.029 -3.408
90 HG13 VAL 13 3HG1 VAL 13 3.080 -0.432 -4.229
91 HG21 VAL 13 3HG2 VAL 13 -0.657 -1.238 -2.142
92 HG22 VAL 13 1HG2 VAL 13 0.603 -2.532 -2.113
93 HG23 VAL 13 2HG2 VAL 13 -0.214 -2.086 -3.658
94 H LYS 14 H LYS 14 1.443 2.312 -1.569
95 HA LYS 14 HA LYS 14 3.725 3.226 -3.000
96 HB2 LYS 14 2HB LYS 14 1.736 4.848 -1.311
97 HB3 LYS 14 1HB LYS 14 2.895 5.515 -2.515
98 HG2 LYS 14 2HG LYS 14 1.715 4.280 -4.340
99 HG3 LYS 14 1HG LYS 14 0.586 3.571 -3.136
100 HD2 LYS 14 2HD LYS 14 -0.159 5.890 -2.494
101 HD3 LYS 14 1HD LYS 14 0.866 6.556 -3.817
102 HE2 LYS 14 2HE LYS 14 -0.470 5.236 -5.507
103 HE3 LYS 14 1HE LYS 14 -1.474 4.548 -4.166
104 HZ1 LYS 14 3HZ LYS 14 -1.244 7.425 -4.873
105 HZ2 LYS 14 1HZ LYS 14 -2.191 6.768 -3.626
106 HZ3 LYS 14 2HZ LYS 14 -2.539 6.392 -5.244
107 H VAL 15 H VAL 15 2.839 2.945 0.442
108 HA VAL 15 HA VAL 15 4.997 4.503 1.435
109 HB VAL 15 HB VAL 15 3.135 2.460 2.752
110 HG11 VAL 15 1HG1 VAL 15 3.898 3.541 4.920
111 HG12 VAL 15 2HG1 VAL 15 5.175 4.428 4.009
112 HG13 VAL 15 3HG1 VAL 15 5.215 2.625 4.116
113 HG21 VAL 15 3HG2 VAL 15 3.169 5.557 2.718
114 HG22 VAL 15 1HG2 VAL 15 2.011 4.523 3.633
115 HG23 VAL 15 2HG2 VAL 15 1.995 4.516 1.837
116 H PHE 16 H PHE 16 4.390 1.056 0.695
117 HA PHE 16 HA PHE 16 6.729 0.058 1.888
118 HB2 PHE 16 2HB PHE 16 4.674 -1.333 1.322
119 HB3 PHE 16 1HB PHE 16 5.055 -1.136 -0.425
120 HD1 PHE 16 2HD PHE 16 6.427 -2.417 2.842
121 HD2 PHE 16 1HD PHE 16 6.647 -2.597 -1.448
122 HE1 PHE 16 2HE PHE 16 7.976 -4.341 2.999
123 HE2 PHE 16 1HE PHE 16 8.196 -4.522 -1.284
124 HZ PHE 16 HZ PHE 16 8.866 -5.393 0.937
125 H ASN 17 H ASN 17 5.913 1.332 -1.361
126 HA ASN 17 HA ASN 17 8.256 0.419 -2.612
127 HB2 ASN 17 2HB ASN 17 5.977 0.988 -3.705
128 HB3 ASN 17 1HB ASN 17 6.419 2.721 -3.538
129 HD21 ASN 17 1HD2 ASN 17 7.432 -0.455 -4.930
130 HD22 ASN 17 2HD2 ASN 17 8.335 0.177 -6.271
131 H HIS 18 H HIS 18 7.531 3.204 -0.596
132 HA HIS 18 HA HIS 18 9.438 4.970 -1.677
133 HB2 HIS 18 2HB HIS 18 7.468 5.653 -0.282
134 HB3 HIS 18 1HB HIS 18 8.221 4.890 1.151
135 HD1 HIS 18 1HD HIS 18 10.549 6.151 1.969
136 HD2 HIS 18 2HD HIS 18 8.281 8.219 -0.891
137 HE1 HIS 18 1HE HIS 18 11.342 8.580 1.931
138 H GLY 19 H GLY 19 9.485 2.648 1.106
139 HA2 GLY 19 2HA GLY 19 12.243 3.337 1.677
140 HA3 GLY 19 1HA GLY 19 11.110 2.272 2.579
141 H GLU 20 H GLU 20 10.614 1.021 -0.349
142 HA GLU 20 HA GLU 20 12.895 -0.692 -0.522
143 HB2 GLU 20 2HB GLU 20 10.169 -1.768 0.477
144 HB3 GLU 20 1HB GLU 20 11.495 -2.787 -0.193
145 HG2 GLU 20 2HG GLU 20 12.984 -2.105 1.708
146 HG3 GLU 20 1HG GLU 20 11.649 -1.098 2.386
147 H HIS 21 H HIS 21 12.556 0.693 -2.433
148 HA HIS 21 HA HIS 21 10.411 0.489 -4.147
149 HB2 HIS 21 2HB HIS 21 13.361 0.860 -4.928
150 HB3 HIS 21 1HB HIS 21 11.950 1.155 -6.004
151 HD1 HIS 21 1HD HIS 21 13.445 2.592 -2.750
152 HD2 HIS 21 2HD HIS 21 10.867 3.661 -5.883
153 HE1 HIS 21 1HE HIS 21 12.885 5.073 -2.508
154 H ILE 22 H ILE 22 9.558 -1.096 -5.307
155 HA ILE 22 HA ILE 22 11.202 -3.395 -6.087
156 HB ILE 22 HB ILE 22 8.163 -3.251 -5.796
157 HG12 ILE 22 2HG1 ILE 22 9.096 -3.074 -3.569
158 HG13 ILE 22 1HG1 ILE 22 8.368 -4.687 -3.842
159 HG21 ILE 22 1HG2 ILE 22 10.123 -5.580 -6.382
160 HG22 ILE 22 2HG2 ILE 22 8.937 -4.866 -7.534
161 HG23 ILE 22 3HG2 ILE 22 8.352 -5.749 -6.083
162 HD11 ILE 22 3HD1 ILE 22 11.402 -4.069 -3.837
163 HD12 ILE 22 1HD1 ILE 22 10.662 -5.687 -4.131
164 HD13 ILE 22 2HD1 ILE 22 10.464 -4.877 -2.536
165 H HIS 23 H HIS 23 8.165 -2.049 -7.136
166 HA HIS 23 HA HIS 23 9.203 -0.870 -9.504
167 HB2 HIS 23 2HB HIS 23 8.991 -3.230 -10.323
168 HB3 HIS 23 1HB HIS 23 7.322 -3.323 -9.676
169 HD1 HIS 23 1HD HIS 23 6.695 -3.930 -12.245
170 HD2 HIS 23 2HD HIS 23 8.066 -0.003 -11.678
171 HE1 HIS 23 1HE HIS 23 6.091 -2.566 -14.318
172 H HIS 24 H HIS 24 5.984 -2.293 -8.745
173 HA HIS 24 HA HIS 24 4.776 0.317 -8.810
174 HB2 HIS 24 2HB HIS 24 3.587 -1.611 -9.827
175 HB3 HIS 24 1HB HIS 24 3.638 -2.485 -8.259
176 HD1 HIS 24 1HD HIS 24 2.331 1.008 -9.363
177 HD2 HIS 24 2HD HIS 24 1.234 -2.258 -6.968
178 HE1 HIS 24 1HE HIS 24 0.067 1.530 -8.296
179 HN1 NH2 25 1H NH2 25 4.324 1.537 -6.977
180 HN2 NH2 25 2H NH2 25 4.470 0.981 -5.342
Start of MODEL 17
1 H1 ACE 1 1HY ACE 1 -20.568 1.096 3.451
2 H2 ACE 1 2HY ACE 1 -19.289 0.733 2.223
3 H3 ACE 1 3HY ACE 1 -20.082 -0.609 3.123
4 H PHE 2 H PHE 2 -17.329 1.765 5.192
5 HA PHE 2 HA PHE 2 -19.279 2.980 3.449
6 HB2 PHE 2 2HB PHE 2 -18.186 5.128 4.040
7 HB3 PHE 2 1HB PHE 2 -18.780 4.218 5.468
8 HD1 PHE 2 1HD PHE 2 -17.132 2.962 6.929
9 HD2 PHE 2 2HD PHE 2 -15.869 5.684 3.851
10 HE1 PHE 2 1HE PHE 2 -14.895 3.107 7.972
11 HE2 PHE 2 2HE PHE 2 -13.634 5.828 4.896
12 HZ PHE 2 HZ PHE 2 -13.139 4.535 6.955
13 H GLU 3 H GLU 3 -15.768 2.216 3.570
14 HA GLU 3 HA GLU 3 -15.643 2.608 0.667
15 HB2 GLU 3 2HB GLU 3 -14.551 4.488 2.080
16 HB3 GLU 3 1HB GLU 3 -13.350 3.285 2.616
17 HG2 GLU 3 2HG GLU 3 -13.962 4.104 -0.321
18 HG3 GLU 3 1HG GLU 3 -12.647 4.808 0.689
19 H ASP 4 H ASP 4 -15.699 0.499 0.063
20 HA ASP 4 HA ASP 4 -14.879 -1.506 1.931
21 HB2 ASP 4 2HB ASP 4 -16.180 -1.712 -0.857
22 HB3 ASP 4 1HB ASP 4 -15.965 -3.094 0.283
23 H LEU 5 H LEU 5 -13.856 -0.246 -1.133
24 HA LEU 5 HA LEU 5 -12.295 -2.483 -1.890
25 HB2 LEU 5 2HB LEU 5 -12.180 0.416 -2.922
26 HB3 LEU 5 1HB LEU 5 -11.460 -1.004 -3.753
27 HG LEU 5 HG LEU 5 -14.462 -0.555 -3.226
28 HD11 LEU 5 1HD1 LEU 5 -14.633 -0.107 -5.661
29 HD12 LEU 5 2HD1 LEU 5 -12.845 -0.277 -5.834
30 HD13 LEU 5 3HD1 LEU 5 -13.533 1.074 -4.855
31 HD21 LEU 5 3HD2 LEU 5 -13.040 -2.754 -4.864
32 HD22 LEU 5 1HD2 LEU 5 -14.817 -2.451 -4.832
33 HD23 LEU 5 2HD2 LEU 5 -13.976 -2.987 -3.337
34 HA PRO 6 HA PRO 6 -8.554 -1.170 0.188
35 HB2 PRO 6 2HB PRO 6 -6.530 -2.318 -1.321
36 HB3 PRO 6 1HB PRO 6 -7.692 -3.279 -0.335
37 HG2 PRO 6 2HG PRO 6 -7.867 -2.679 -3.336
38 HG3 PRO 6 1HG PRO 6 -8.013 -4.283 -2.503
39 HD2 PRO 6 2HD PRO 6 -10.227 -2.777 -3.216
40 HD3 PRO 6 1HD PRO 6 -10.205 -3.736 -1.664
41 H ASN 7 H ASN 7 -9.040 1.126 -0.290
42 HA ASN 7 HA ASN 7 -7.370 2.313 -2.351
43 HB2 ASN 7 2HB ASN 7 -9.747 3.205 -1.964
44 HB3 ASN 7 1HB ASN 7 -9.259 3.636 -0.291
45 HD21 ASN 7 1HD2 ASN 7 -8.118 4.085 -3.738
46 HD22 ASN 7 2HD2 ASN 7 -7.645 5.743 -3.557
47 H PHE 8 H PHE 8 -7.807 1.682 1.012
48 HA PHE 8 HA PHE 8 -5.571 3.127 2.030
49 HB2 PHE 8 2HB PHE 8 -5.959 1.585 4.099
50 HB3 PHE 8 1HB PHE 8 -7.278 2.720 3.651
51 HD1 PHE 8 2HD PHE 8 -6.263 -0.863 3.689
52 HD2 PHE 8 1HD PHE 8 -9.393 1.942 2.785
53 HE1 PHE 8 2HE PHE 8 -7.883 -2.723 3.512
54 HE2 PHE 8 1HE PHE 8 -11.014 0.080 2.626
55 HZ PHE 8 HZ PHE 8 -10.260 -2.256 2.973
56 H GLY 9 H GLY 9 -6.211 -0.108 0.732
57 HA2 GLY 9 2HA GLY 9 -3.625 -1.136 1.461
58 HA3 GLY 9 1HA GLY 9 -4.954 -1.916 0.526
59 H HIS 10 H HIS 10 -4.796 0.886 -1.045
60 HA HIS 10 HA HIS 10 -2.917 -0.049 -3.056
61 HB2 HIS 10 2HB HIS 10 -5.119 0.797 -3.816
62 HB3 HIS 10 1HB HIS 10 -4.857 2.345 -2.956
63 HD1 HIS 10 1HD HIS 10 -3.102 4.019 -4.108
64 HD2 HIS 10 2HD HIS 10 -3.845 0.533 -6.321
65 HE1 HIS 10 1HE HIS 10 -2.183 4.365 -6.467
66 H ILE 11 H ILE 11 -3.435 2.530 -0.646
67 HA ILE 11 HA ILE 11 -1.188 4.094 -1.442
68 HB ILE 11 HB ILE 11 -3.129 4.137 0.895
69 HG12 ILE 11 2HG1 ILE 11 -2.614 6.179 -1.361
70 HG13 ILE 11 1HG1 ILE 11 -3.814 4.858 -1.508
71 HG21 ILE 11 1HG2 ILE 11 -0.981 4.982 1.823
72 HG22 ILE 11 2HG2 ILE 11 -2.087 6.358 1.555
73 HG23 ILE 11 3HG2 ILE 11 -0.751 6.054 0.388
74 HD11 ILE 11 3HD1 ILE 11 -5.031 5.733 0.525
75 HD12 ILE 11 1HD1 ILE 11 -4.978 6.903 -0.844
76 HD13 ILE 11 2HD1 ILE 11 -3.895 7.134 0.574
77 H GLN 12 H GLN 12 -1.772 1.333 0.639
78 HA GLN 12 HA GLN 12 0.442 1.456 2.312
79 HB2 GLN 12 2HB GLN 12 -1.551 -0.042 2.568
80 HB3 GLN 12 1HB GLN 12 -1.037 -0.958 1.114
81 HG2 GLN 12 2HG GLN 12 1.047 -1.708 2.337
82 HG3 GLN 12 1HG GLN 12 0.556 -0.717 3.762
83 HE21 GLN 12 1HE2 GLN 12 -0.846 -3.235 1.508
84 HE22 GLN 12 2HE2 GLN 12 -1.675 -4.130 2.738
85 H VAL 13 H VAL 13 0.066 0.418 -1.082
86 HA VAL 13 HA VAL 13 2.545 -0.930 -1.226
87 HB VAL 13 HB VAL 13 0.671 0.073 -3.422
88 HG11 VAL 13 1HG1 VAL 13 1.847 -1.670 -4.848
89 HG12 VAL 13 2HG1 VAL 13 3.057 -1.903 -3.532
90 HG13 VAL 13 3HG1 VAL 13 2.937 -0.321 -4.391
91 HG21 VAL 13 3HG2 VAL 13 0.975 -2.677 -2.042
92 HG22 VAL 13 1HG2 VAL 13 -0.084 -2.325 -3.458
93 HG23 VAL 13 2HG2 VAL 13 -0.419 -1.546 -1.875
94 H LYS 14 H LYS 14 1.492 2.348 -1.644
95 HA LYS 14 HA LYS 14 3.788 3.227 -3.135
96 HB2 LYS 14 2HB LYS 14 1.487 4.681 -1.760
97 HB3 LYS 14 1HB LYS 14 2.952 5.588 -2.250
98 HG2 LYS 14 2HG LYS 14 1.350 5.911 -3.915
99 HG3 LYS 14 1HG LYS 14 2.671 4.927 -4.619
100 HD2 LYS 14 2HD LYS 14 0.161 3.559 -3.542
101 HD3 LYS 14 1HD LYS 14 0.062 4.472 -5.082
102 HE2 LYS 14 2HE LYS 14 1.824 3.094 -6.131
103 HE3 LYS 14 1HE LYS 14 2.034 2.138 -4.614
104 HZ1 LYS 14 3HZ LYS 14 -0.255 1.440 -4.798
105 HZ2 LYS 14 1HZ LYS 14 0.634 1.024 -6.183
106 HZ3 LYS 14 2HZ LYS 14 -0.451 2.329 -6.230
107 H VAL 15 H VAL 15 2.886 2.981 0.306
108 HA VAL 15 HA VAL 15 5.082 4.518 1.266
109 HB VAL 15 HB VAL 15 3.160 2.553 2.605
110 HG11 VAL 15 1HG1 VAL 15 5.252 2.596 3.957
111 HG12 VAL 15 2HG1 VAL 15 3.993 3.579 4.774
112 HG13 VAL 15 3HG1 VAL 15 5.312 4.398 3.858
113 HG21 VAL 15 3HG2 VAL 15 2.146 4.660 3.501
114 HG22 VAL 15 1HG2 VAL 15 2.137 4.687 1.704
115 HG23 VAL 15 2HG2 VAL 15 3.363 5.644 2.608
116 H PHE 16 H PHE 16 4.420 1.089 0.519
117 HA PHE 16 HA PHE 16 6.751 0.063 1.721
118 HB2 PHE 16 2HB PHE 16 4.669 -1.302 1.237
119 HB3 PHE 16 1HB PHE 16 4.990 -1.129 -0.525
120 HD1 PHE 16 2HD PHE 16 6.591 -2.312 2.693
121 HD2 PHE 16 1HD PHE 16 6.367 -2.737 -1.579
122 HE1 PHE 16 2HE PHE 16 8.116 -4.257 2.804
123 HE2 PHE 16 1HE PHE 16 7.891 -4.682 -1.465
124 HZ PHE 16 HZ PHE 16 8.773 -5.442 0.726
125 H ASN 17 H ASN 17 5.964 1.425 -1.482
126 HA ASN 17 HA ASN 17 8.244 0.413 -2.802
127 HB2 ASN 17 2HB ASN 17 6.000 1.132 -3.869
128 HB3 ASN 17 1HB ASN 17 6.496 2.836 -3.597
129 HD21 ASN 17 1HD2 ASN 17 7.329 -0.257 -5.252
130 HD22 ASN 17 2HD2 ASN 17 8.288 0.431 -6.523
131 H HIS 18 H HIS 18 7.479 3.310 -0.906
132 HA HIS 18 HA HIS 18 9.729 4.832 -1.732
133 HB2 HIS 18 2HB HIS 18 7.588 5.828 -0.885
134 HB3 HIS 18 1HB HIS 18 7.890 5.112 0.727
135 HD1 HIS 18 1HD HIS 18 10.031 6.232 2.050
136 HD2 HIS 18 2HD HIS 18 8.864 8.222 -1.454
137 HE1 HIS 18 1HE HIS 18 11.101 8.552 2.061
138 H GLY 19 H GLY 19 8.913 2.627 0.983
139 HA2 GLY 19 2HA GLY 19 11.262 3.198 2.469
140 HA3 GLY 19 1HA GLY 19 10.037 1.897 2.712
141 H GLU 20 H GLU 20 10.448 0.976 -0.140
142 HA GLU 20 HA GLU 20 12.635 -0.815 0.353
143 HB2 GLU 20 2HB GLU 20 10.512 -1.581 -0.764
144 HB3 GLU 20 1HB GLU 20 10.801 -0.425 -2.096
145 HG2 GLU 20 2HG GLU 20 11.431 -2.703 -2.795
146 HG3 GLU 20 1HG GLU 20 12.906 -1.677 -2.724
147 H HIS 21 H HIS 21 11.719 1.741 -2.002
148 HA HIS 21 HA HIS 21 12.763 3.080 -3.269
149 HB2 HIS 21 2HB HIS 21 13.835 3.801 -1.185
150 HB3 HIS 21 1HB HIS 21 15.243 2.762 -1.536
151 HD1 HIS 21 1HD HIS 21 13.309 5.730 -3.108
152 HD2 HIS 21 2HD HIS 21 17.104 3.965 -3.235
153 HE1 HIS 21 1HE HIS 21 14.824 7.222 -4.526
154 H ILE 22 H ILE 22 16.028 2.148 -3.379
155 HA ILE 22 HA ILE 22 17.281 1.159 -4.719
156 HB ILE 22 HB ILE 22 15.085 -0.681 -5.715
157 HG12 ILE 22 2HG1 ILE 22 17.156 -1.054 -3.454
158 HG13 ILE 22 1HG1 ILE 22 15.387 -0.827 -3.226
159 HG21 ILE 22 1HG2 ILE 22 17.082 -2.055 -6.439
160 HG22 ILE 22 2HG2 ILE 22 18.178 -0.755 -5.836
161 HG23 ILE 22 3HG2 ILE 22 17.084 -0.452 -7.234
162 HD11 ILE 22 3HD1 ILE 22 14.937 -2.946 -4.497
163 HD12 ILE 22 1HD1 ILE 22 15.925 -3.204 -3.012
164 HD13 ILE 22 2HD1 ILE 22 16.716 -3.232 -4.625
165 H HIS 23 H HIS 23 17.742 2.961 -5.851
166 HA HIS 23 HA HIS 23 16.114 3.858 -7.994
167 HB2 HIS 23 2HB HIS 23 17.394 5.492 -6.670
168 HB3 HIS 23 1HB HIS 23 18.929 4.656 -7.061
169 HD1 HIS 23 1HD HIS 23 19.695 7.035 -8.059
170 HD2 HIS 23 2HD HIS 23 16.526 5.250 -10.153
171 HE1 HIS 23 1HE HIS 23 19.454 8.222 -10.309
172 H HIS 24 H HIS 24 19.628 3.112 -8.036
173 HA HIS 24 HA HIS 24 20.942 2.126 -9.412
174 HB2 HIS 24 2HB HIS 24 19.577 0.103 -8.735
175 HB3 HIS 24 1HB HIS 24 18.706 0.235 -10.292
176 HD1 HIS 24 1HD HIS 24 20.499 0.009 -12.491
177 HD2 HIS 24 2HD HIS 24 21.906 -1.292 -8.759
178 HE1 HIS 24 1HE HIS 24 22.531 -1.490 -12.885
179 HN1 NH2 25 1H NH2 25 20.636 4.384 -10.433
180 HN2 NH2 25 2H NH2 25 20.177 4.423 -12.103
Start of MODEL 18
1 H1 ACE 1 1HY ACE 1 -7.957 14.634 -3.720
2 H2 ACE 1 2HY ACE 1 -8.106 16.342 -4.274
3 H3 ACE 1 3HY ACE 1 -8.842 15.844 -2.706
4 H PHE 2 H PHE 2 -11.504 13.910 -4.485
5 HA PHE 2 HA PHE 2 -9.778 13.853 -2.143
6 HB2 PHE 2 2HB PHE 2 -12.292 12.210 -2.847
7 HB3 PHE 2 1HB PHE 2 -11.441 12.222 -1.252
8 HD1 PHE 2 2HD PHE 2 -11.149 14.563 -0.116
9 HD2 PHE 2 1HD PHE 2 -14.045 13.731 -3.184
10 HE1 PHE 2 2HE PHE 2 -12.487 16.510 0.617
11 HE2 PHE 2 1HE PHE 2 -15.382 15.678 -2.447
12 HZ PHE 2 HZ PHE 2 -14.605 17.072 -0.547
13 H GLU 3 H GLU 3 -9.426 11.403 -1.410
14 HA GLU 3 HA GLU 3 -8.272 9.944 -3.680
15 HB2 GLU 3 2HB GLU 3 -6.779 10.562 -1.722
16 HB3 GLU 3 1HB GLU 3 -7.788 9.506 -0.683
17 HG2 GLU 3 2HG GLU 3 -7.163 7.527 -2.155
18 HG3 GLU 3 1HG GLU 3 -6.230 8.637 -3.222
19 H ASP 4 H ASP 4 -10.671 9.713 -4.152
20 HA ASP 4 HA ASP 4 -12.096 7.805 -2.518
21 HB2 ASP 4 2HB ASP 4 -13.965 8.221 -4.223
22 HB3 ASP 4 1HB ASP 4 -13.443 9.646 -3.266
23 H LEU 5 H LEU 5 -10.040 7.981 -5.247
24 HA LEU 5 HA LEU 5 -10.771 5.487 -6.417
25 HB2 LEU 5 2HB LEU 5 -8.514 5.854 -7.691
26 HB3 LEU 5 1HB LEU 5 -9.900 6.927 -8.044
27 HG LEU 5 HG LEU 5 -7.642 7.967 -8.010
28 HD11 LEU 5 1HD1 LEU 5 -9.591 9.354 -6.076
29 HD12 LEU 5 2HD1 LEU 5 -9.722 9.325 -7.875
30 HD13 LEU 5 3HD1 LEU 5 -8.304 10.102 -7.080
31 HD21 LEU 5 3HD2 LEU 5 -6.500 8.637 -5.973
32 HD22 LEU 5 1HD2 LEU 5 -6.678 6.842 -5.997
33 HD23 LEU 5 2HD2 LEU 5 -7.743 7.847 -4.941
34 HA PRO 6 HA PRO 6 -8.434 3.136 -3.622
35 HB2 PRO 6 2HB PRO 6 -7.760 0.822 -4.966
36 HB3 PRO 6 1HB PRO 6 -9.463 1.352 -4.738
37 HG2 PRO 6 2HG PRO 6 -7.704 1.879 -7.196
38 HG3 PRO 6 1HG PRO 6 -9.344 1.103 -7.145
39 HD2 PRO 6 2HD PRO 6 -9.037 3.796 -7.644
40 HD3 PRO 6 1HD PRO 6 -10.407 3.201 -6.595
41 H ASN 7 H ASN 7 -6.723 5.192 -4.158
42 HA ASN 7 HA ASN 7 -4.105 3.891 -4.217
43 HB2 ASN 7 2HB ASN 7 -4.913 6.863 -4.146
44 HB3 ASN 7 1HB ASN 7 -3.221 6.270 -3.930
45 HD21 ASN 7 1HD2 ASN 7 -3.626 8.039 -5.939
46 HD22 ASN 7 2HD2 ASN 7 -3.531 7.270 -7.488
47 H PHE 8 H PHE 8 -6.783 4.742 -2.315
48 HA PHE 8 HA PHE 8 -5.367 5.037 0.173
49 HB2 PHE 8 2HB PHE 8 -7.579 6.239 -0.300
50 HB3 PHE 8 1HB PHE 8 -8.380 4.636 -0.433
51 HD1 PHE 8 2HD PHE 8 -5.985 6.376 1.976
52 HD2 PHE 8 1HD PHE 8 -9.578 4.062 1.482
53 HE1 PHE 8 2HE PHE 8 -6.335 6.397 4.418
54 HE2 PHE 8 1HE PHE 8 -9.926 4.088 3.930
55 HZ PHE 8 HZ PHE 8 -8.305 5.254 5.403
56 H GLY 9 H GLY 9 -6.744 2.560 -1.937
57 HA2 GLY 9 2HA GLY 9 -6.729 0.507 0.107
58 HA3 GLY 9 1HA GLY 9 -7.096 0.381 -1.658
59 H HIS 10 H HIS 10 -4.752 1.792 -2.551
60 HA HIS 10 HA HIS 10 -2.815 -0.358 -2.400
61 HB2 HIS 10 2HB HIS 10 -3.682 0.693 -4.574
62 HB3 HIS 10 1HB HIS 10 -2.851 2.205 -4.100
63 HD1 HIS 10 1HD HIS 10 -1.903 -1.504 -4.702
64 HD2 HIS 10 2HD HIS 10 -0.356 2.360 -5.232
65 HE1 HIS 10 1HE HIS 10 0.312 -1.698 -5.964
66 H ILE 11 H ILE 11 -3.355 1.828 -0.171
67 HA ILE 11 HA ILE 11 -1.187 3.579 -0.310
68 HB ILE 11 HB ILE 11 -3.383 3.998 0.816
69 HG12 ILE 11 2HG1 ILE 11 -2.495 5.282 2.746
70 HG13 ILE 11 1HG1 ILE 11 -0.885 4.519 2.537
71 HG21 ILE 11 1HG2 ILE 11 -3.797 3.184 3.082
72 HG22 ILE 11 2HG2 ILE 11 -2.233 2.301 3.127
73 HG23 ILE 11 3HG2 ILE 11 -3.538 1.769 2.000
74 HD11 ILE 11 3HD1 ILE 11 -2.332 6.240 0.406
75 HD12 ILE 11 1HD1 ILE 11 -0.655 5.586 0.283
76 HD13 ILE 11 2HD1 ILE 11 -1.045 6.830 1.521
77 H GLN 12 H GLN 12 -1.531 0.339 1.000
78 HA GLN 12 HA GLN 12 0.611 0.430 2.823
79 HB2 GLN 12 2HB GLN 12 -1.306 -1.214 2.840
80 HB3 GLN 12 1HB GLN 12 -0.655 -1.953 1.341
81 HG2 GLN 12 2HG GLN 12 1.468 -2.550 2.601
82 HG3 GLN 12 1HG GLN 12 0.764 -1.841 4.100
83 HE21 GLN 12 1HE2 GLN 12 -1.552 -2.750 4.645
84 HE22 GLN 12 2HE2 GLN 12 -1.773 -4.459 4.458
85 H VAL 13 H VAL 13 0.257 -0.319 -0.635
86 HA VAL 13 HA VAL 13 2.841 -1.416 -0.955
87 HB VAL 13 HB VAL 13 0.751 -0.449 -2.966
88 HG11 VAL 13 1HG1 VAL 13 2.052 -2.003 -4.557
89 HG12 VAL 13 2HG1 VAL 13 3.365 -2.067 -3.322
90 HG13 VAL 13 3HG1 VAL 13 2.932 -0.504 -4.110
91 HG21 VAL 13 3HG2 VAL 13 0.269 -2.921 -3.162
92 HG22 VAL 13 1HG2 VAL 13 -0.096 -2.285 -1.523
93 HG23 VAL 13 2HG2 VAL 13 1.411 -3.238 -1.804
94 H LYS 14 H LYS 14 1.400 1.727 -1.171
95 HA LYS 14 HA LYS 14 3.451 3.016 -2.652
96 HB2 LYS 14 2HB LYS 14 1.234 4.067 -0.827
97 HB3 LYS 14 1HB LYS 14 2.410 5.164 -1.633
98 HG2 LYS 14 2HG LYS 14 1.690 4.508 -3.845
99 HG3 LYS 14 1HG LYS 14 0.696 3.163 -3.202
100 HD2 LYS 14 2HD LYS 14 -0.754 5.008 -3.866
101 HD3 LYS 14 1HD LYS 14 -0.837 4.758 -2.089
102 HE2 LYS 14 2HE LYS 14 0.702 6.742 -1.742
103 HE3 LYS 14 1HE LYS 14 0.761 6.986 -3.536
104 HZ1 LYS 14 3HZ LYS 14 -1.667 7.078 -1.820
105 HZ2 LYS 14 1HZ LYS 14 -1.619 7.314 -3.502
106 HZ3 LYS 14 2HZ LYS 14 -0.832 8.409 -2.468
107 H VAL 15 H VAL 15 2.974 2.298 0.805
108 HA VAL 15 HA VAL 15 5.041 4.035 1.719
109 HB VAL 15 HB VAL 15 3.490 1.729 2.974
110 HG11 VAL 15 1HG1 VAL 15 5.652 3.533 4.266
111 HG12 VAL 15 2HG1 VAL 15 5.709 1.735 4.097
112 HG13 VAL 15 3HG1 VAL 15 4.494 2.495 5.174
113 HG21 VAL 15 3HG2 VAL 15 3.514 4.790 3.458
114 HG22 VAL 15 1HG2 VAL 15 2.432 3.590 4.255
115 HG23 VAL 15 2HG2 VAL 15 2.274 3.919 2.493
116 H PHE 16 H PHE 16 4.788 0.617 0.643
117 HA PHE 16 HA PHE 16 7.296 -0.186 1.598
118 HB2 PHE 16 2HB PHE 16 5.677 -1.284 -0.789
119 HB3 PHE 16 1HB PHE 16 7.129 -2.077 -0.074
120 HD1 PHE 16 2HD PHE 16 6.218 -1.416 2.973
121 HD2 PHE 16 1HD PHE 16 4.413 -3.253 -0.483
122 HE1 PHE 16 2HE PHE 16 4.845 -2.822 4.432
123 HE2 PHE 16 1HE PHE 16 3.044 -4.673 1.001
124 HZ PHE 16 HZ PHE 16 3.261 -4.466 3.463
125 H ASN 17 H ASN 17 6.292 0.921 -1.731
126 HA ASN 17 HA ASN 17 8.981 0.597 -2.608
127 HB2 ASN 17 2HB ASN 17 8.152 1.473 -4.823
128 HB3 ASN 17 1HB ASN 17 7.266 0.045 -4.188
129 HD21 ASN 17 1HD2 ASN 17 5.276 0.292 -5.136
130 HD22 ASN 17 2HD2 ASN 17 4.238 1.665 -4.945
131 H HIS 18 H HIS 18 7.574 3.069 -0.846
132 HA HIS 18 HA HIS 18 8.955 5.276 -2.037
133 HB2 HIS 18 2HB HIS 18 6.904 5.603 -0.640
134 HB3 HIS 18 1HB HIS 18 7.790 4.976 0.786
135 HD1 HIS 18 1HD HIS 18 7.727 7.979 -1.606
136 HD2 HIS 18 2HD HIS 18 9.588 6.802 1.956
137 HE1 HIS 18 1HE HIS 18 8.932 10.014 -0.638
138 H GLY 19 H GLY 19 9.438 3.215 0.910
139 HA2 GLY 19 2HA GLY 19 11.952 4.525 1.433
140 HA3 GLY 19 1HA GLY 19 11.065 3.297 2.404
141 H GLU 20 H GLU 20 10.769 1.290 0.352
142 HA GLU 20 HA GLU 20 13.427 0.182 0.744
143 HB2 GLU 20 2HB GLU 20 10.831 -1.225 -0.087
144 HB3 GLU 20 1HB GLU 20 12.373 -1.996 0.425
145 HG2 GLU 20 2HG GLU 20 12.100 -0.994 2.726
146 HG3 GLU 20 1HG GLU 20 10.566 -0.208 2.198
147 H HIS 21 H HIS 21 10.955 0.821 -1.741
148 HA HIS 21 HA HIS 21 10.914 0.993 -3.816
149 HB2 HIS 21 2HB HIS 21 12.937 2.363 -3.549
150 HB3 HIS 21 1HB HIS 21 13.946 0.936 -3.965
151 HD1 HIS 21 1HD HIS 21 14.693 1.242 -6.381
152 HD2 HIS 21 2HD HIS 21 10.746 2.573 -5.867
153 HE1 HIS 21 1HE HIS 21 13.815 2.034 -8.646
154 H ILE 22 H ILE 22 10.689 -0.121 -5.733
155 HA ILE 22 HA ILE 22 10.079 -1.820 -6.839
156 HB ILE 22 HB ILE 22 12.494 -3.405 -5.902
157 HG12 ILE 22 2HG1 ILE 22 13.310 -1.236 -6.710
158 HG13 ILE 22 1HG1 ILE 22 13.700 -2.561 -7.852
159 HG21 ILE 22 1HG2 ILE 22 12.179 -4.495 -8.170
160 HG22 ILE 22 2HG2 ILE 22 10.670 -3.535 -8.403
161 HG23 ILE 22 3HG2 ILE 22 10.770 -4.758 -7.088
162 HD11 ILE 22 3HD1 ILE 22 11.432 -0.488 -8.232
163 HD12 ILE 22 1HD1 ILE 22 11.835 -1.828 -9.373
164 HD13 ILE 22 2HD1 ILE 22 13.021 -0.510 -9.072
165 H HIS 23 H HIS 23 8.356 -1.675 -5.228
166 HA HIS 23 HA HIS 23 6.919 -2.403 -3.826
167 HB2 HIS 23 2HB HIS 23 6.787 -4.358 -5.378
168 HB3 HIS 23 1HB HIS 23 7.950 -5.244 -4.342
169 HD1 HIS 23 1HD HIS 23 4.570 -3.399 -3.860
170 HD2 HIS 23 2HD HIS 23 6.505 -6.871 -2.504
171 HE1 HIS 23 1HE HIS 23 2.983 -4.645 -2.298
172 H HIS 24 H HIS 24 7.709 -5.049 -2.141
173 HA HIS 24 HA HIS 24 9.048 -3.574 -0.019
174 HB2 HIS 24 2HB HIS 24 6.999 -4.941 0.493
175 HB3 HIS 24 1HB HIS 24 7.840 -6.410 -0.091
176 HD1 HIS 24 1HD HIS 24 10.201 -6.903 1.454
177 HD2 HIS 24 2HD HIS 24 7.232 -4.484 3.163
178 HE1 HIS 24 1HE HIS 24 10.583 -6.840 3.980
179 HN1 NH2 25 1H NH2 25 12.231 -4.936 -0.799
180 HN2 NH2 25 2H NH2 25 11.289 -3.611 -0.199
Start of MODEL 19
1 H1 ACE 1 1HY ACE 1 -11.778 2.119 -3.313
2 H2 ACE 1 2HY ACE 1 -13.529 2.053 -2.866
3 H3 ACE 1 3HY ACE 1 -12.881 3.459 -3.786
4 H PHE 2 H PHE 2 -11.809 3.182 0.251
5 HA PHE 2 HA PHE 2 -11.332 0.966 -1.492
6 HB2 PHE 2 2HB PHE 2 -9.878 1.477 0.501
7 HB3 PHE 2 1HB PHE 2 -11.272 1.148 1.588
8 HD1 PHE 2 2HD PHE 2 -8.757 -0.312 -0.707
9 HD2 PHE 2 1HD PHE 2 -12.052 -1.173 1.910
10 HE1 PHE 2 2HE PHE 2 -8.162 -2.719 -0.747
11 HE2 PHE 2 1HE PHE 2 -11.463 -3.575 1.862
12 HZ PHE 2 HZ PHE 2 -9.520 -4.352 0.530
13 H GLU 3 H GLU 3 -12.714 -0.706 -1.879
14 HA GLU 3 HA GLU 3 -14.766 -1.387 -0.020
15 HB2 GLU 3 2HB GLU 3 -15.973 0.362 -1.360
16 HB3 GLU 3 1HB GLU 3 -15.538 -0.480 -2.877
17 HG2 GLU 3 2HG GLU 3 -16.889 -2.496 -2.098
18 HG3 GLU 3 1HG GLU 3 -17.290 -1.610 -0.580
19 H ASP 4 H ASP 4 -14.489 -1.869 -3.546
20 HA ASP 4 HA ASP 4 -13.560 -4.601 -3.107
21 HB2 ASP 4 2HB ASP 4 -15.656 -4.230 -4.540
22 HB3 ASP 4 1HB ASP 4 -14.643 -3.286 -5.685
23 H LEU 5 H LEU 5 -12.899 -1.493 -4.498
24 HA LEU 5 HA LEU 5 -10.628 -2.274 -6.022
25 HB2 LEU 5 2HB LEU 5 -11.580 0.537 -5.212
26 HB3 LEU 5 1HB LEU 5 -10.201 0.179 -6.305
27 HG LEU 5 HG LEU 5 -11.873 -1.094 -7.804
28 HD11 LEU 5 1HD1 LEU 5 -13.915 0.560 -6.173
29 HD12 LEU 5 2HD1 LEU 5 -13.875 -1.235 -6.336
30 HD13 LEU 5 3HD1 LEU 5 -14.240 -0.217 -7.766
31 HD21 LEU 5 3HD2 LEU 5 -12.495 1.010 -8.980
32 HD22 LEU 5 1HD2 LEU 5 -10.796 1.069 -8.380
33 HD23 LEU 5 2HD2 LEU 5 -12.092 1.968 -7.505
34 HA PRO 6 HA PRO 6 -7.776 -1.369 -2.556
35 HB2 PRO 6 2HB PRO 6 -5.750 -1.631 -4.839
36 HB3 PRO 6 1HB PRO 6 -5.671 -2.306 -3.163
37 HG2 PRO 6 2HG PRO 6 -6.325 -3.905 -5.280
38 HG3 PRO 6 1HG PRO 6 -7.279 -4.031 -3.740
39 HD2 PRO 6 2HD PRO 6 -8.014 -2.431 -6.271
40 HD3 PRO 6 1HD PRO 6 -9.033 -3.600 -5.308
41 H ASN 7 H ASN 7 -8.434 0.816 -2.249
42 HA ASN 7 HA ASN 7 -7.071 2.803 -3.896
43 HB2 ASN 7 2HB ASN 7 -9.597 2.983 -3.791
44 HB3 ASN 7 1HB ASN 7 -9.484 3.146 -2.010
45 HD21 ASN 7 1HD2 ASN 7 -9.551 5.274 -1.334
46 HD22 ASN 7 2HD2 ASN 7 -9.006 6.652 -2.228
47 H PHE 8 H PHE 8 -8.202 2.153 -0.659
48 HA PHE 8 HA PHE 8 -5.824 3.369 0.547
49 HB2 PHE 8 2HB PHE 8 -8.367 2.256 1.893
50 HB3 PHE 8 1HB PHE 8 -7.014 3.101 2.742
51 HD1 PHE 8 1HD PHE 8 -6.331 5.442 1.422
52 HD2 PHE 8 2HD PHE 8 -10.229 3.629 1.589
53 HE1 PHE 8 1HE PHE 8 -7.376 7.638 1.002
54 HE2 PHE 8 2HE PHE 8 -11.268 5.828 1.164
55 HZ PHE 8 HZ PHE 8 -9.845 7.840 0.873
56 H GLY 9 H GLY 9 -6.587 0.474 -0.797
57 HA2 GLY 9 2HA GLY 9 -5.127 -1.170 1.127
58 HA3 GLY 9 1HA GLY 9 -5.906 -1.645 -0.436
59 H HIS 10 H HIS 10 -4.896 0.584 -1.962
60 HA HIS 10 HA HIS 10 -2.274 -0.474 -2.536
61 HB2 HIS 10 2HB HIS 10 -4.030 -0.168 -4.321
62 HB3 HIS 10 1HB HIS 10 -3.951 1.603 -4.053
63 HD1 HIS 10 1HD HIS 10 -1.320 -1.181 -4.733
64 HD2 HIS 10 2HD HIS 10 -2.317 2.692 -5.996
65 HE1 HIS 10 1HE HIS 10 0.369 -0.470 -6.512
66 H ILE 11 H ILE 11 -3.469 1.990 -0.522
67 HA ILE 11 HA ILE 11 -1.535 3.975 -1.189
68 HB ILE 11 HB ILE 11 -3.871 4.319 -0.149
69 HG12 ILE 11 2HG1 ILE 11 -3.084 6.307 1.213
70 HG13 ILE 11 1HG1 ILE 11 -1.390 5.801 0.900
71 HG21 ILE 11 1HG2 ILE 11 -3.476 2.651 1.744
72 HG22 ILE 11 2HG2 ILE 11 -4.075 4.268 2.266
73 HG23 ILE 11 3HG2 ILE 11 -2.344 3.837 2.491
74 HD11 ILE 11 3HD1 ILE 11 -3.510 6.461 -1.261
75 HD12 ILE 11 1HD1 ILE 11 -1.777 6.069 -1.576
76 HD13 ILE 11 2HD1 ILE 11 -2.210 7.580 -0.699
77 H GLN 12 H GLN 12 -1.651 1.083 0.702
78 HA GLN 12 HA GLN 12 0.460 1.616 2.509
79 HB2 GLN 12 2HB GLN 12 -1.394 -0.057 2.816
80 HB3 GLN 12 1HB GLN 12 -0.748 -1.034 1.473
81 HG2 GLN 12 2HG GLN 12 0.803 -0.369 4.082
82 HG3 GLN 12 1HG GLN 12 -0.257 -1.810 3.892
83 HE21 GLN 12 1HE2 GLN 12 0.282 -2.933 1.508
84 HE22 GLN 12 2HE2 GLN 12 1.953 -3.370 1.357
85 H VAL 13 H VAL 13 0.104 0.389 -0.798
86 HA VAL 13 HA VAL 13 2.648 -0.777 -1.003
87 HB VAL 13 HB VAL 13 0.692 0.088 -3.188
88 HG11 VAL 13 1HG1 VAL 13 1.819 -1.765 -4.510
89 HG12 VAL 13 2HG1 VAL 13 3.057 -1.911 -3.207
90 HG13 VAL 13 3HG1 VAL 13 2.918 -0.389 -4.170
91 HG21 VAL 13 3HG2 VAL 13 -0.063 -2.323 -3.064
92 HG22 VAL 13 1HG2 VAL 13 -0.422 -1.429 -1.552
93 HG23 VAL 13 2HG2 VAL 13 0.981 -2.561 -1.616
94 H LYS 14 H LYS 14 1.479 2.456 -1.263
95 HA LYS 14 HA LYS 14 3.559 3.496 -2.918
96 HB2 LYS 14 2HB LYS 14 1.844 4.988 -0.838
97 HB3 LYS 14 1HB LYS 14 2.828 5.740 -2.141
98 HG2 LYS 14 2HG LYS 14 0.331 3.976 -2.505
99 HG3 LYS 14 1HG LYS 14 0.424 5.760 -2.657
100 HD2 LYS 14 2HD LYS 14 2.036 5.486 -4.584
101 HD3 LYS 14 1HD LYS 14 1.823 3.699 -4.474
102 HE2 LYS 14 2HE LYS 14 -0.651 3.979 -4.904
103 HE3 LYS 14 1HE LYS 14 -0.408 5.765 -5.070
104 HZ1 LYS 14 3HZ LYS 14 1.093 5.324 -6.902
105 HZ2 LYS 14 1HZ LYS 14 -0.448 4.668 -7.186
106 HZ3 LYS 14 2HZ LYS 14 0.839 3.651 -6.748
107 H VAL 15 H VAL 15 3.019 3.119 0.596
108 HA VAL 15 HA VAL 15 5.341 4.539 1.386
109 HB VAL 15 HB VAL 15 3.589 2.547 2.923
110 HG11 VAL 15 1HG1 VAL 15 5.622 4.687 3.873
111 HG12 VAL 15 2HG1 VAL 15 5.776 2.899 4.073
112 HG13 VAL 15 3HG1 VAL 15 4.484 3.789 4.944
113 HG21 VAL 15 3HG2 VAL 15 2.231 4.433 2.026
114 HG22 VAL 15 1HG2 VAL 15 3.441 5.624 2.633
115 HG23 VAL 15 2HG2 VAL 15 2.475 4.639 3.791
116 H PHE 16 H PHE 16 4.501 1.177 0.602
117 HA PHE 16 HA PHE 16 6.740 -0.056 1.727
118 HB2 PHE 16 2HB PHE 16 4.586 -1.245 1.103
119 HB3 PHE 16 1HB PHE 16 4.969 -0.985 -0.635
120 HD1 PHE 16 1HD PHE 16 6.396 -2.473 2.538
121 HD2 PHE 16 2HD PHE 16 6.255 -2.615 -1.756
122 HE1 PHE 16 1HE PHE 16 7.774 -4.528 2.558
123 HE2 PHE 16 2HE PHE 16 7.634 -4.668 -1.734
124 HZ PHE 16 HZ PHE 16 8.400 -5.627 0.422
125 H ASN 17 H ASN 17 6.018 1.187 -1.592
126 HA ASN 17 HA ASN 17 8.490 0.280 -2.669
127 HB2 ASN 17 2HB ASN 17 6.374 2.251 -3.731
128 HB3 ASN 17 1HB ASN 17 7.808 1.702 -4.683
129 HD21 ASN 17 1HD2 ASN 17 5.280 1.289 -5.704
130 HD22 ASN 17 2HD2 ASN 17 4.897 -0.402 -5.697
131 H HIS 18 H HIS 18 7.537 3.102 -0.839
132 HA HIS 18 HA HIS 18 9.526 4.848 -1.894
133 HB2 HIS 18 2HB HIS 18 7.432 5.668 -0.804
134 HB3 HIS 18 1HB HIS 18 7.959 4.964 0.756
135 HD1 HIS 18 1HD HIS 18 10.142 6.233 1.857
136 HD2 HIS 18 2HD HIS 18 8.441 8.160 -1.460
137 HE1 HIS 18 1HE HIS 18 11.016 8.634 1.796
138 H GLY 19 H GLY 19 9.222 2.620 0.924
139 HA2 GLY 19 2HA GLY 19 11.783 3.375 1.977
140 HA3 GLY 19 1HA GLY 19 10.624 2.121 2.552
141 H GLU 20 H GLU 20 10.568 1.040 -0.328
142 HA GLU 20 HA GLU 20 12.733 -0.828 0.033
143 HB2 GLU 20 2HB GLU 20 10.477 -1.632 -0.550
144 HB3 GLU 20 1HB GLU 20 10.471 -0.635 -2.039
145 HG2 GLU 20 2HG GLU 20 12.321 -2.026 -3.001
146 HG3 GLU 20 1HG GLU 20 12.450 -2.944 -1.451
147 H HIS 21 H HIS 21 11.485 0.994 -2.859
148 HA HIS 21 HA HIS 21 14.123 1.127 -3.927
149 HB2 HIS 21 2HB HIS 21 11.478 2.229 -5.001
150 HB3 HIS 21 1HB HIS 21 13.043 2.216 -5.891
151 HD1 HIS 21 1HD HIS 21 14.000 -0.324 -6.410
152 HD2 HIS 21 2HD HIS 21 10.038 -0.118 -5.061
153 HE1 HIS 21 1HE HIS 21 12.880 -2.568 -6.903
154 H ILE 22 H ILE 22 15.475 2.709 -3.220
155 HA ILE 22 HA ILE 22 14.387 5.154 -2.108
156 HB ILE 22 HB ILE 22 17.274 4.177 -2.307
157 HG12 ILE 22 2HG1 ILE 22 16.039 2.598 -0.925
158 HG13 ILE 22 1HG1 ILE 22 17.116 3.621 0.079
159 HG21 ILE 22 1HG2 ILE 22 15.970 6.511 -0.746
160 HG22 ILE 22 2HG2 ILE 22 17.132 6.645 -2.119
161 HG23 ILE 22 3HG2 ILE 22 17.673 5.950 -0.554
162 HD11 ILE 22 3HD1 ILE 22 14.963 3.273 1.229
163 HD12 ILE 22 1HD1 ILE 22 14.047 3.917 -0.174
164 HD13 ILE 22 2HD1 ILE 22 15.115 5.009 0.787
165 H HIS 23 H HIS 23 16.890 4.172 -4.331
166 HA HIS 23 HA HIS 23 16.685 6.596 -5.852
167 HB2 HIS 23 2HB HIS 23 18.613 4.241 -6.216
168 HB3 HIS 23 1HB HIS 23 18.764 5.865 -6.974
169 HD1 HIS 23 1HD HIS 23 18.912 7.925 -5.073
170 HD2 HIS 23 2HD HIS 23 19.979 4.087 -3.732
171 HE1 HIS 23 1HE HIS 23 20.239 8.167 -2.903
172 H HIS 24 H HIS 24 17.229 5.922 -8.417
173 HA HIS 24 HA HIS 24 14.807 4.631 -9.263
174 HB2 HIS 24 2HB HIS 24 15.672 6.695 -10.379
175 HB3 HIS 24 1HB HIS 24 17.137 5.802 -10.896
176 HD1 HIS 24 1HD HIS 24 16.582 3.752 -12.696
177 HD2 HIS 24 2HD HIS 24 13.462 6.473 -12.011
178 HE1 HIS 24 1HE HIS 24 14.870 3.489 -14.575
179 HN1 NH2 25 1H NH2 25 14.714 2.418 -9.580
180 HN2 NH2 25 2H NH2 25 16.057 1.390 -9.956
Start of MODEL 20
1 H1 ACE 1 1HY ACE 1 -18.436 -2.263 -11.876
2 H2 ACE 1 2HY ACE 1 -17.021 -3.220 -11.287
3 H3 ACE 1 3HY ACE 1 -17.527 -1.727 -10.409
4 H PHE 2 H PHE 2 -17.370 0.370 -11.624
5 HA PHE 2 HA PHE 2 -15.592 0.464 -13.893
6 HB2 PHE 2 2HB PHE 2 -17.582 2.003 -13.756
7 HB3 PHE 2 1HB PHE 2 -16.922 2.733 -12.255
8 HD1 PHE 2 1HD PHE 2 -16.033 2.020 -15.863
9 HD2 PHE 2 2HD PHE 2 -15.482 4.601 -12.469
10 HE1 PHE 2 1HE PHE 2 -14.722 3.584 -17.262
11 HE2 PHE 2 2HE PHE 2 -14.172 6.163 -13.871
12 HZ PHE 2 HZ PHE 2 -13.788 5.656 -16.270
13 H GLU 3 H GLU 3 -15.651 2.265 -10.750
14 HA GLU 3 HA GLU 3 -12.759 1.897 -10.510
15 HB2 GLU 3 2HB GLU 3 -13.604 4.249 -10.341
16 HB3 GLU 3 1HB GLU 3 -14.698 3.760 -9.015
17 HG2 GLU 3 2HG GLU 3 -12.674 4.908 -8.135
18 HG3 GLU 3 1HG GLU 3 -12.731 3.206 -7.562
19 H ASP 4 H ASP 4 -12.792 -0.275 -9.920
20 HA ASP 4 HA ASP 4 -13.814 -0.807 -7.233
21 HB2 ASP 4 2HB ASP 4 -15.443 -1.729 -9.004
22 HB3 ASP 4 1HB ASP 4 -14.106 -2.741 -9.636
23 H LEU 5 H LEU 5 -11.519 -0.095 -6.989
24 HA LEU 5 HA LEU 5 -9.710 -2.373 -7.385
25 HB2 LEU 5 2HB LEU 5 -9.048 0.643 -7.385
26 HB3 LEU 5 1HB LEU 5 -7.821 -0.670 -7.410
27 HG LEU 5 HG LEU 5 -9.887 -0.101 -9.616
28 HD11 LEU 5 1HD1 LEU 5 -6.856 0.466 -9.530
29 HD12 LEU 5 2HD1 LEU 5 -8.169 1.696 -9.413
30 HD13 LEU 5 3HD1 LEU 5 -7.957 0.748 -10.932
31 HD21 LEU 5 3HD2 LEU 5 -8.520 -1.683 -11.009
32 HD22 LEU 5 1HD2 LEU 5 -9.279 -2.515 -9.610
33 HD23 LEU 5 2HD2 LEU 5 -7.526 -2.094 -9.563
34 HA PRO 6 HA PRO 6 -9.278 -1.507 -2.941
35 HB2 PRO 6 2HB PRO 6 -6.797 -2.593 -2.371
36 HB3 PRO 6 1HB PRO 6 -8.230 -3.612 -2.766
37 HG2 PRO 6 2HG PRO 6 -5.989 -2.748 -4.664
38 HG3 PRO 6 1HG PRO 6 -6.683 -4.404 -4.422
39 HD2 PRO 6 2HD PRO 6 -7.492 -2.682 -6.464
40 HD3 PRO 6 1HD PRO 6 -8.651 -3.848 -5.675
41 H ASN 7 H ASN 7 -9.290 0.825 -3.268
42 HA ASN 7 HA ASN 7 -6.938 2.127 -4.193
43 HB2 ASN 7 2HB ASN 7 -9.549 3.256 -3.009
44 HB3 ASN 7 1HB ASN 7 -8.254 4.250 -3.779
45 HD21 ASN 7 1HD2 ASN 7 -11.211 2.723 -4.407
46 HD22 ASN 7 2HD2 ASN 7 -11.086 2.558 -6.127
47 H PHE 8 H PHE 8 -8.314 1.294 -1.144
48 HA PHE 8 HA PHE 8 -6.641 3.038 0.420
49 HB2 PHE 8 2HB PHE 8 -8.928 2.255 1.241
50 HB3 PHE 8 1HB PHE 8 -8.291 0.572 1.307
51 HD1 PHE 8 2HD PHE 8 -7.648 4.076 2.572
52 HD2 PHE 8 1HD PHE 8 -7.157 -0.138 3.274
53 HE1 PHE 8 2HE PHE 8 -6.698 4.557 4.804
54 HE2 PHE 8 1HE PHE 8 -6.211 0.347 5.509
55 HZ PHE 8 HZ PHE 8 -5.975 2.695 6.276
56 H GLY 9 H GLY 9 -6.592 -0.242 -0.948
57 HA2 GLY 9 2HA GLY 9 -4.462 -1.240 0.604
58 HA3 GLY 9 1HA GLY 9 -5.105 -1.843 -0.969
59 H HIS 10 H HIS 10 -4.645 0.827 -2.272
60 HA HIS 10 HA HIS 10 -1.954 0.330 -3.096
61 HB2 HIS 10 2HB HIS 10 -3.907 2.558 -3.911
62 HB3 HIS 10 1HB HIS 10 -2.339 2.190 -4.713
63 HD1 HIS 10 1HD HIS 10 -2.656 -0.956 -4.909
64 HD2 HIS 10 2HD HIS 10 -5.577 1.844 -6.013
65 HE1 HIS 10 1HE HIS 10 -4.189 -2.045 -6.638
66 H ILE 11 H ILE 11 -3.288 2.116 -0.510
67 HA ILE 11 HA ILE 11 -1.450 4.336 -0.635
68 HB ILE 11 HB ILE 11 -3.428 3.431 1.501
69 HG12 ILE 11 2HG1 ILE 11 -3.385 5.838 -0.433
70 HG13 ILE 11 1HG1 ILE 11 -4.397 4.369 -0.624
71 HG21 ILE 11 1HG2 ILE 11 -2.878 5.619 2.646
72 HG22 ILE 11 2HG2 ILE 11 -1.552 5.895 1.457
73 HG23 ILE 11 3HG2 ILE 11 -1.477 4.520 2.626
74 HD11 ILE 11 3HD1 ILE 11 -5.812 6.103 0.309
75 HD12 ILE 11 1HD1 ILE 11 -4.632 6.478 1.611
76 HD13 ILE 11 2HD1 ILE 11 -5.504 4.902 1.620
77 H GLN 12 H GLN 12 -1.837 1.198 1.123
78 HA GLN 12 HA GLN 12 0.453 1.589 2.735
79 HB2 GLN 12 2HB GLN 12 -1.097 -0.960 2.003
80 HB3 GLN 12 1HB GLN 12 0.333 -0.937 3.085
81 HG2 GLN 12 2HG GLN 12 -1.466 -0.940 4.580
82 HG3 GLN 12 1HG GLN 12 -0.857 0.751 4.584
83 HE21 GLN 12 1HE2 GLN 12 -3.368 -1.432 3.139
84 HE22 GLN 12 2HE2 GLN 12 -4.594 -0.220 2.954
85 H VAL 13 H VAL 13 -0.093 0.221 -0.511
86 HA VAL 13 HA VAL 13 2.390 -1.064 -0.736
87 HB VAL 13 HB VAL 13 0.288 -0.157 -2.739
88 HG11 VAL 13 1HG1 VAL 13 2.428 -0.159 -4.010
89 HG12 VAL 13 2HG1 VAL 13 1.487 -1.631 -4.424
90 HG13 VAL 13 3HG1 VAL 13 2.880 -1.750 -3.286
91 HG21 VAL 13 3HG2 VAL 13 -0.185 -2.608 -2.826
92 HG22 VAL 13 1HG2 VAL 13 -0.258 -2.049 -1.117
93 HG23 VAL 13 2HG2 VAL 13 1.188 -2.938 -1.707
94 H LYS 14 H LYS 14 1.291 2.177 -1.338
95 HA LYS 14 HA LYS 14 3.435 3.083 -2.844
96 HB2 LYS 14 2HB LYS 14 1.120 4.189 -2.471
97 HB3 LYS 14 1HB LYS 14 1.737 4.764 -0.894
98 HG2 LYS 14 2HG LYS 14 1.893 6.547 -2.530
99 HG3 LYS 14 1HG LYS 14 3.572 6.024 -2.156
100 HD2 LYS 14 2HD LYS 14 3.624 4.670 -4.252
101 HD3 LYS 14 1HD LYS 14 1.901 5.071 -4.565
102 HE2 LYS 14 2HE LYS 14 2.517 7.513 -4.812
103 HE3 LYS 14 1HE LYS 14 4.252 7.102 -4.488
104 HZ1 LYS 14 3HZ LYS 14 3.787 7.299 -6.823
105 HZ2 LYS 14 1HZ LYS 14 2.600 6.087 -6.743
106 HZ3 LYS 14 2HZ LYS 14 4.226 5.704 -6.441
107 H VAL 15 H VAL 15 2.916 2.893 0.688
108 HA VAL 15 HA VAL 15 5.154 4.453 1.417
109 HB VAL 15 HB VAL 15 3.470 2.420 2.965
110 HG11 VAL 15 1HG1 VAL 15 4.422 3.570 5.017
111 HG12 VAL 15 2HG1 VAL 15 5.592 4.446 3.961
112 HG13 VAL 15 3HG1 VAL 15 5.668 2.647 4.114
113 HG21 VAL 15 3HG2 VAL 15 3.448 5.514 2.843
114 HG22 VAL 15 1HG2 VAL 15 2.406 4.491 3.898
115 HG23 VAL 15 2HG2 VAL 15 2.211 4.430 2.114
116 H PHE 16 H PHE 16 4.573 0.947 0.865
117 HA PHE 16 HA PHE 16 7.008 0.076 1.967
118 HB2 PHE 16 2HB PHE 16 5.303 -1.284 -0.217
119 HB3 PHE 16 1HB PHE 16 6.571 -2.086 0.786
120 HD1 PHE 16 1HD PHE 16 5.671 -0.701 3.528
121 HD2 PHE 16 2HD PHE 16 3.601 -2.781 0.372
122 HE1 PHE 16 1HE PHE 16 3.919 -1.370 5.109
123 HE2 PHE 16 2HE PHE 16 1.859 -3.467 1.979
124 HZ PHE 16 HZ PHE 16 2.008 -2.755 4.351
125 H ASN 17 H ASN 17 5.977 0.973 -1.341
126 HA ASN 17 HA ASN 17 8.309 0.087 -2.608
127 HB2 ASN 17 2HB ASN 17 5.935 0.427 -3.593
128 HB3 ASN 17 1HB ASN 17 6.279 2.190 -3.613
129 HD21 ASN 17 1HD2 ASN 17 5.770 1.742 -5.977
130 HD22 ASN 17 2HD2 ASN 17 7.065 1.279 -7.032
131 H HIS 18 H HIS 18 7.312 3.152 -1.111
132 HA HIS 18 HA HIS 18 9.308 4.780 -2.256
133 HB2 HIS 18 2HB HIS 18 7.180 5.651 -1.288
134 HB3 HIS 18 1HB HIS 18 7.683 5.108 0.342
135 HD1 HIS 18 1HD HIS 18 9.722 6.572 1.421
136 HD2 HIS 18 2HD HIS 18 8.203 8.075 -2.189
137 HE1 HIS 18 1HE HIS 18 10.545 8.976 1.152
138 H GLY 19 H GLY 19 9.093 2.687 0.633
139 HA2 GLY 19 2HA GLY 19 11.470 3.646 1.848
140 HA3 GLY 19 1HA GLY 19 10.512 2.161 2.216
141 H GLU 20 H GLU 20 10.608 0.644 -0.018
142 HA GLU 20 HA GLU 20 13.334 0.479 -0.958
143 HB2 GLU 20 2HB GLU 20 13.405 -0.792 1.203
144 HB3 GLU 20 1HB GLU 20 12.037 -1.803 0.662
145 HG2 GLU 20 2HG GLU 20 13.493 -2.636 -1.277
146 HG3 GLU 20 1HG GLU 20 14.851 -1.638 -0.638
147 H HIS 21 H HIS 21 10.682 -1.966 -0.719
148 HA HIS 21 HA HIS 21 9.819 -1.464 -3.377
149 HB2 HIS 21 2HB HIS 21 11.978 -2.905 -3.609
150 HB3 HIS 21 1HB HIS 21 11.082 -4.200 -2.755
151 HD1 HIS 21 1HD HIS 21 10.712 -1.991 -5.922
152 HD2 HIS 21 2HD HIS 21 9.547 -5.744 -4.471
153 HE1 HIS 21 1HE HIS 21 9.523 -3.232 -7.814
154 H ILE 22 H ILE 22 8.332 -3.718 -3.789
155 HA ILE 22 HA ILE 22 6.533 -3.662 -1.497
156 HB ILE 22 HB ILE 22 5.800 -4.786 -4.228
157 HG12 ILE 22 2HG1 ILE 22 4.595 -2.458 -4.432
158 HG13 ILE 22 1HG1 ILE 22 5.928 -1.842 -3.402
159 HG21 ILE 22 1HG2 ILE 22 4.359 -5.274 -2.194
160 HG22 ILE 22 2HG2 ILE 22 3.517 -4.212 -3.373
161 HG23 ILE 22 3HG2 ILE 22 4.232 -3.504 -1.878
162 HD11 ILE 22 3HD1 ILE 22 6.251 -3.354 -6.100
163 HD12 ILE 22 1HD1 ILE 22 7.578 -2.562 -5.174
164 HD13 ILE 22 2HD1 ILE 22 6.283 -1.563 -5.913
165 H HIS 23 H HIS 23 8.755 -5.022 -0.975
166 HA HIS 23 HA HIS 23 8.530 -7.791 -1.538
167 HB2 HIS 23 2HB HIS 23 10.347 -8.043 0.180
168 HB3 HIS 23 1HB HIS 23 10.738 -6.860 -1.111
169 HD1 HIS 23 1HD HIS 23 9.959 -6.993 2.617
170 HD2 HIS 23 2HD HIS 23 10.993 -4.145 -0.286
171 HE1 HIS 23 1HE HIS 23 10.537 -4.808 3.811
172 H HIS 24 H HIS 24 7.484 -5.497 0.959
173 HA HIS 24 HA HIS 24 6.489 -7.505 2.739
174 HB2 HIS 24 2HB HIS 24 7.335 -5.283 3.546
175 HB3 HIS 24 1HB HIS 24 6.018 -4.468 2.644
176 HD1 HIS 24 1HD HIS 24 5.534 -3.593 5.222
177 HD2 HIS 24 2HD HIS 24 4.648 -7.631 4.493
178 HE1 HIS 24 1HE HIS 24 4.007 -4.427 7.092
179 HN1 NH2 25 1H NH2 25 3.496 -5.735 0.391
180 HN2 NH2 25 2H NH2 25 4.986 -4.896 0.675