NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
1385 |
1aju   |
cing | 1-original | 8 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 1H5* G 16 1H5* G 16 2.385 26.089 -2.694
2 2H5* G 16 2H5* G 16 0.724 25.484 -2.799
3 H4* G 16 H4* G 16 2.164 26.512 -0.364
4 H3* G 16 H3* G 16 1.343 23.755 -1.213
5 1H2* G 16 1H2* G 16 0.758 23.233 1.055
6 2HO* G 16 2HO* G 16 2.452 24.241 2.152
7 H1* G 16 H1* G 16 -0.616 25.599 1.558
8 H8 G 16 H8 G 16 -1.291 24.794 -2.010
9 H1 G 16 H1 G 16 -4.760 21.255 2.086
10 1H2 G 16 H21 G 16 -2.615 22.519 4.504
11 2H2 G 16 H22 G 16 -3.982 21.492 4.133
12 H5T G 16 H5T G 16 0.014 27.588 -2.215
13 1H5* G 17 1H5* G 17 3.700 20.211 1.275
14 2H5* G 17 2H5* G 17 2.146 20.481 0.461
15 H4* G 17 H4* G 17 2.730 20.909 3.386
16 H3* G 17 H3* G 17 1.399 18.636 1.955
17 1H2* G 17 1H2* G 17 -0.208 18.450 3.741
18 2HO* G 17 2HO* G 17 0.661 18.968 5.645
19 H1* G 17 H1* G 17 -0.849 21.124 3.713
20 H8 G 17 H8 G 17 -0.036 20.919 0.211
21 H1 G 17 H1 G 17 -5.322 17.506 1.537
22 1H2 G 17 H21 G 17 -4.319 17.828 4.843
23 2H2 G 17 H22 G 17 -5.499 17.205 3.712
24 1H5* C 18 1H5* C 18 2.554 15.821 5.868
25 2H5* C 18 2H5* C 18 1.592 16.456 4.519
26 H4* C 18 H4* C 18 0.652 16.537 7.375
27 H3* C 18 H3* C 18 0.413 14.236 5.458
28 1H2* C 18 1H2* C 18 -1.845 13.899 6.194
29 2HO* C 18 2HO* C 18 -2.578 14.636 8.084
30 H1* C 18 H1* C 18 -2.552 16.610 6.186
31 1H4 C 18 H41 C 18 -2.854 14.867 -0.163
32 2H4 C 18 H42 C 18 -4.361 14.299 0.523
33 H5 C 18 H5 C 18 -1.064 15.799 1.179
34 H6 C 18 H6 C 18 -0.347 16.341 3.448
35 1H5* C 19 1H5* C 19 -1.149 10.267 8.575
36 2H5* C 19 2H5* C 19 -1.182 10.546 6.823
37 H4* C 19 H4* C 19 -3.261 11.173 8.890
38 H3* C 19 H3* C 19 -3.210 9.449 6.440
39 1H2* C 19 1H2* C 19 -5.502 10.024 5.974
40 2HO* C 19 2HO* C 19 -5.491 11.504 8.415
41 H1* C 19 H1* C 19 -5.181 12.743 6.295
42 1H4 C 19 H41 C 19 -1.932 11.576 0.673
43 2H4 C 19 H42 C 19 -3.617 11.475 0.219
44 H5 C 19 H5 C 19 -1.197 11.794 2.973
45 H6 C 19 H6 C 19 -1.931 11.946 5.293
46 1H5* A 20 1H5* A 20 -6.956 8.596 7.453
47 2H5* A 20 2H5* A 20 -6.889 6.953 8.119
48 H4* A 20 H4* A 20 -8.667 6.870 6.653
49 H3* A 20 H3* A 20 -6.238 5.744 5.285
50 1H2* A 20 1H2* A 20 -7.585 5.366 3.326
51 2HO* A 20 2HO* A 20 -9.783 5.473 3.357
52 H1* A 20 H1* A 20 -8.779 7.880 3.346
53 H8 A 20 H8 A 20 -5.368 8.612 4.536
54 1H6 A 20 H61 A 20 -3.016 8.777 0.283
55 2H6 A 20 H62 A 20 -3.444 8.293 -1.342
56 H2 A 20 H2 A 20 -7.608 6.619 -1.152
57 1H5* G 21 1H5* G 21 -9.496 2.956 4.914
58 2H5* G 21 2H5* G 21 -8.927 1.280 4.777
59 H4* G 21 H4* G 21 -10.301 2.067 2.869
60 H3* G 21 H3* G 21 -7.508 1.076 2.335
61 1H2* G 21 1H2* G 21 -7.959 1.390 -0.012
62 2HO* G 21 2HO* G 21 -10.623 2.102 0.719
63 H1* G 21 H1* G 21 -9.111 3.919 0.316
64 H8 G 21 H8 G 21 -6.341 3.843 2.761
65 H1 G 21 H1 G 21 -4.301 4.546 -3.294
66 1H2 G 21 H21 G 21 -7.524 3.587 -4.152
67 2H2 G 21 H22 G 21 -5.931 4.062 -4.696
68 1H5* A 22 1H5* A 22 -10.159 -0.734 -0.419
69 2H5* A 22 2H5* A 22 -9.648 -2.398 -0.755
70 H4* A 22 H4* A 22 -9.831 -0.932 -2.752
71 H3* A 22 H3* A 22 -7.178 -2.215 -2.142
72 1H2* A 22 1H2* A 22 -6.394 -1.338 -4.252
73 2HO* A 22 2HO* A 22 -8.950 -0.173 -4.670
74 H1* A 22 H1* A 22 -7.396 1.215 -3.732
75 H8 A 22 H8 A 22 -6.326 0.200 -0.379
76 1H6 A 22 H61 A 22 -1.565 1.101 -0.683
77 2H6 A 22 H62 A 22 -0.478 1.378 -2.026
78 H2 A 22 H2 A 22 -2.947 1.135 -5.770
79 1H5* U 23 1H5* U 23 -7.586 -4.795 -5.819
80 2H5* U 23 2H5* U 23 -6.824 -3.364 -5.099
81 H4* U 23 H4* U 23 -7.114 -2.455 -7.579
82 H3* U 23 H3* U 23 -7.991 -4.914 -8.223
83 1H2* U 23 1H2* U 23 -6.065 -6.150 -7.457
84 2HO* U 23 2HO* U 23 -6.336 -6.379 -9.823
85 H1* U 23 H1* U 23 -4.256 -3.984 -8.645
86 H3 U 23 H3 U 23 -0.907 -6.779 -7.357
87 H5 U 23 H5 U 23 -2.891 -5.774 -3.786
88 H6 U 23 H6 U 23 -4.607 -4.739 -5.123
89 1H5* U 25 1H5* U 25 -10.933 -1.543 -8.684
90 2H5* U 25 2H5* U 25 -10.603 -1.755 -10.413
91 H4* U 25 H4* U 25 -9.888 0.318 -10.535
92 H3* U 25 H3* U 25 -7.590 -0.765 -9.532
93 1H2* U 25 1H2* U 25 -8.094 -0.242 -7.217
94 2HO* U 25 2HO* U 25 -6.900 1.623 -6.716
95 H1* U 25 H1* U 25 -9.199 2.404 -8.305
96 H3 U 25 H3 U 25 -9.378 3.832 -3.999
97 H5 U 25 H5 U 25 -11.742 0.355 -4.053
98 H6 U 25 H6 U 25 -10.979 -0.040 -6.306
99 1H5* G 26 1H5* G 26 -5.789 -2.287 -11.850
100 2H5* G 26 2H5* G 26 -5.512 -1.605 -10.237
101 H4* G 26 H4* G 26 -3.820 -1.031 -12.664
102 H3* G 26 H3* G 26 -3.494 -3.195 -10.620
103 1H2* G 26 1H2* G 26 -1.137 -2.755 -10.513
104 2HO* G 26 2HO* G 26 -1.512 -0.905 -12.654
105 H1* G 26 H1* G 26 -1.347 0.003 -10.386
106 H8 G 26 H8 G 26 -4.299 -1.215 -8.498
107 H1 G 26 H1 G 26 1.199 -1.650 -5.197
108 1H2 G 26 H21 G 26 2.709 -1.083 -8.273
109 2H2 G 26 H22 G 26 2.913 -1.387 -6.563
110 1H5* A 27 1H5* A 27 -0.056 -6.401 -12.094
111 2H5* A 27 2H5* A 27 -0.490 -5.646 -10.548
112 H4* A 27 H4* A 27 1.717 -4.737 -12.393
113 H3* A 27 H3* A 27 1.832 -6.560 -10.016
114 1H2* A 27 1H2* A 27 3.853 -5.477 -9.289
115 2HO* A 27 2HO* A 27 5.126 -4.749 -10.817
116 H1* A 27 H1* A 27 2.919 -2.892 -9.612
117 H8 A 27 H8 A 27 -0.185 -4.562 -8.645
118 1H6 A 27 H61 A 27 0.413 -4.851 -3.835
119 2H6 A 27 H62 A 27 1.780 -4.590 -2.776
120 H2 A 27 H2 A 27 5.255 -3.457 -5.389
121 1H5* G 28 1H5* G 28 5.586 -6.556 -11.688
122 2H5* G 28 2H5* G 28 6.353 -8.154 -11.757
123 H4* G 28 H4* G 28 7.738 -6.563 -10.566
124 H3* G 28 H3* G 28 6.658 -8.865 -8.965
125 1H2* G 28 1H2* G 28 7.800 -8.012 -7.038
126 2HO* G 28 2HO* G 28 9.762 -7.388 -7.845
127 H1* G 28 H1* G 28 7.143 -5.314 -7.486
128 H8 G 28 H8 G 28 4.126 -7.336 -8.313
129 H1 G 28 H1 G 28 4.971 -6.480 -1.999
130 1H2 G 28 H21 G 28 8.128 -5.350 -2.893
131 2H2 G 28 H22 G 28 6.987 -5.681 -1.609
132 1H5* C 29 1H5* C 29 11.295 -11.022 -7.134
133 2H5* C 29 2H5* C 29 9.588 -11.286 -6.727
134 H4* C 29 H4* C 29 11.560 -9.363 -5.579
135 H3* C 29 H3* C 29 9.708 -11.422 -4.432
136 1H2* C 29 1H2* C 29 9.440 -10.069 -2.458
137 2HO* C 29 2HO* C 29 10.795 -8.452 -1.953
138 H1* C 29 H1* C 29 8.972 -7.701 -3.813
139 1H4 C 29 H41 C 29 3.385 -11.026 -4.873
140 2H4 C 29 H42 C 29 3.250 -10.484 -3.215
141 H5 C 29 H5 C 29 5.407 -10.772 -6.182
142 H6 C 29 H6 C 29 7.705 -9.958 -6.162
143 1H5* C 30 1H5* C 30 11.767 -10.520 -1.314
144 2H5* C 30 2H5* C 30 12.773 -11.854 -0.716
145 H4* C 30 H4* C 30 11.456 -10.731 1.037
146 H3* C 30 H3* C 30 11.959 -13.377 0.988
147 1H2* C 30 1H2* C 30 9.926 -14.062 -0.120
148 2HO* C 30 2HO* C 30 9.077 -13.819 2.590
149 H1* C 30 H1* C 30 8.397 -12.038 1.594
150 1H4 C 30 H41 C 30 4.672 -13.211 -3.747
151 2H4 C 30 H42 C 30 3.748 -13.782 -2.376
152 H5 C 30 H5 C 30 6.946 -12.398 -3.556
153 H6 C 30 H6 C 30 8.783 -11.958 -2.013
154 1H5* U 31 1H5* U 31 13.109 -15.609 2.161
155 2H5* U 31 2H5* U 31 11.611 -14.883 2.772
156 H4* U 31 H4* U 31 13.924 -15.673 4.530
157 H3* U 31 H3* U 31 12.587 -17.642 3.283
158 1H2* U 31 1H2* U 31 10.362 -16.952 3.925
159 2HO* U 31 2HO* U 31 10.005 -18.163 6.061
160 H1* U 31 H1* U 31 11.431 -16.368 6.733
161 H3 U 31 H3 U 31 7.203 -15.360 7.922
162 H5 U 31 H5 U 31 7.889 -12.964 4.534
163 H6 U 31 H6 U 31 9.999 -14.091 4.256
164 1H5* G 32 1H5* G 32 14.795 -17.874 7.111
165 2H5* G 32 2H5* G 32 16.304 -18.740 7.465
166 H4* G 32 H4* G 32 13.610 -20.059 7.613
167 H3* G 32 H3* G 32 14.025 -18.013 9.321
168 1H2* G 32 1H2* G 32 16.123 -18.809 10.229
169 2HO* G 32 2HO* G 32 15.538 -20.006 12.200
170 H1* G 32 H1* G 32 14.922 -21.628 10.271
171 H8 G 32 H8 G 32 18.059 -20.483 8.452
172 H1 G 32 H1 G 32 19.132 -23.916 13.785
173 1H2 G 32 H21 G 32 15.714 -23.597 14.299
174 2H2 G 32 H22 G 32 17.242 -24.228 14.873
175 1H5* G 33 1H5* G 33 11.920 -21.514 7.853
176 2H5* G 33 2H5* G 33 10.933 -20.407 6.878
177 H4* G 33 H4* G 33 9.986 -22.508 6.564
178 H3* G 33 H3* G 33 8.323 -20.619 7.515
179 1H2* G 33 1H2* G 33 8.522 -21.176 9.857
180 2HO* G 33 2HO* G 33 6.493 -22.851 8.761
181 H1* G 33 H1* G 33 8.416 -24.141 9.101
182 H8 G 33 H8 G 33 10.995 -22.010 11.005
183 H1 G 33 H1 G 33 7.998 -26.528 14.469
184 1H2 G 33 H21 G 33 6.120 -27.040 11.594
185 2H2 G 33 H22 G 33 6.435 -27.496 13.253
186 1H5* G 34 1H5* G 34 7.138 -19.882 3.418
187 2H5* G 34 2H5* G 34 8.810 -19.698 3.987
188 H4* G 34 H4* G 34 7.995 -17.854 5.474
189 H3* G 34 H3* G 34 5.434 -18.547 5.007
190 1H2* G 34 1H2* G 34 5.410 -18.068 2.639
191 2HO* G 34 2HO* G 34 3.906 -16.626 3.814
192 H1* G 34 H1* G 34 7.053 -15.548 3.214
193 H8 G 34 H8 G 34 5.149 -16.018 0.696
194 H1 G 34 H1 G 34 10.993 -17.235 -1.696
195 1H2 G 34 H21 G 34 11.918 -17.665 1.622
196 2H2 G 34 H22 G 34 12.402 -17.672 -0.059
197 1H5* A 35 1H5* A 35 2.099 -17.200 7.486
198 2H5* A 35 2H5* A 35 1.489 -17.964 6.005
199 H4* A 35 H4* A 35 1.867 -15.100 6.676
200 H3* A 35 H3* A 35 -0.434 -16.355 6.376
201 1H2* A 35 1H2* A 35 0.025 -17.352 4.212
202 2HO* A 35 2HO* A 35 -1.912 -16.116 4.016
203 H1* A 35 H1* A 35 1.083 -14.673 3.199
204 H8 A 35 H8 A 35 1.879 -18.469 3.398
205 1H6 A 35 H61 A 35 3.681 -18.908 -1.102
206 2H6 A 35 H62 A 35 3.952 -17.767 -2.401
207 H2 A 35 H2 A 35 2.600 -13.750 -0.913
208 1H5* G 36 1H5* G 36 0.869 -10.949 6.795
209 2H5* G 36 2H5* G 36 0.934 -12.094 5.442
210 H4* G 36 H4* G 36 3.224 -11.817 7.356
211 H3* G 36 H3* G 36 2.578 -9.892 5.149
212 1H2* G 36 1H2* G 36 4.898 -9.879 4.499
213 2HO* G 36 2HO* G 36 6.478 -10.889 5.733
214 H1* G 36 H1* G 36 5.180 -12.624 4.478
215 H8 G 36 H8 G 36 1.768 -12.704 3.449
216 H1 G 36 H1 G 36 5.369 -9.888 -1.069
217 1H2 G 36 H21 G 36 7.765 -9.648 1.429
218 2H2 G 36 H22 G 36 7.332 -9.337 -0.237
219 1H5* C 37 1H5* C 37 5.889 -8.366 6.481
220 2H5* C 37 2H5* C 37 5.744 -6.667 6.968
221 H4* C 37 H4* C 37 7.538 -6.912 5.396
222 H3* C 37 H3* C 37 5.153 -5.406 4.343
223 1H2* C 37 1H2* C 37 6.363 -5.071 2.295
224 2HO* C 37 2HO* C 37 8.519 -5.295 2.149
225 H1* C 37 H1* C 37 7.332 -7.703 2.138
226 1H4 C 37 H41 C 37 1.120 -8.061 -0.055
227 2H4 C 37 H42 C 37 2.041 -7.487 -1.426
228 H5 C 37 H5 C 37 2.074 -8.314 2.160
229 H6 C 37 H6 C 37 4.101 -8.084 3.495
230 1H5* U 38 1H5* U 38 8.764 -3.284 3.594
231 2H5* U 38 2H5* U 38 8.518 -1.527 3.621
232 H4* U 38 H4* U 38 9.490 -2.470 1.512
233 H3* U 38 H3* U 38 7.007 -0.768 1.429
234 1H2* U 38 1H2* U 38 7.017 -0.988 -0.951
235 2HO* U 38 2HO* U 38 9.130 -0.687 -1.496
236 H1* U 38 H1* U 38 7.813 -3.716 -0.971
237 H3 U 38 H3 U 38 3.644 -3.370 -2.834
238 H5 U 38 H5 U 38 3.026 -3.588 1.319
239 H6 U 38 H6 U 38 5.402 -3.325 1.612
240 1H5* C 39 1H5* C 39 8.358 2.977 -1.416
241 2H5* C 39 2H5* C 39 6.595 2.806 -1.520
242 H4* C 39 H4* C 39 8.734 1.694 -3.215
243 H3* C 39 H3* C 39 5.964 2.744 -3.677
244 1H2* C 39 1H2* C 39 5.772 1.357 -5.632
245 2HO* C 39 2HO* C 39 7.487 0.460 -6.611
246 H1* C 39 H1* C 39 6.715 -0.954 -4.436
247 1H4 C 39 H41 C 39 0.733 -0.340 -1.751
248 2H4 C 39 H42 C 39 0.415 -0.902 -3.377
249 H5 C 39 H5 C 39 2.941 0.313 -0.990
250 H6 C 39 H6 C 39 5.283 0.549 -1.633
251 1H5* U 40 1H5* U 40 5.625 4.849 -8.401
252 2H5* U 40 2H5* U 40 4.695 5.068 -6.905
253 H4* U 40 H4* U 40 4.733 2.760 -8.812
254 H3* U 40 H3* U 40 2.582 4.558 -7.744
255 1H2* U 40 1H2* U 40 1.034 2.734 -7.784
256 2HO* U 40 2HO* U 40 1.467 0.822 -8.871
257 H1* U 40 H1* U 40 2.806 0.801 -6.780
258 H3 U 40 H3 U 40 -0.653 2.207 -3.896
259 H5 U 40 H5 U 40 2.984 3.894 -2.635
260 H6 U 40 H6 U 40 3.946 3.207 -4.732
261 1H5* C 41 1H5* C 41 0.141 2.334 -10.320
262 2H5* C 41 2H5* C 41 -0.422 3.577 -11.455
263 H4* C 41 H4* C 41 -2.313 2.441 -10.537
264 H3* C 41 H3* C 41 -1.990 5.283 -9.617
265 1H2* C 41 1H2* C 41 -3.932 5.054 -8.259
266 2HO* C 41 2HO* C 41 -5.354 3.279 -8.509
267 H1* C 41 H1* C 41 -3.432 2.372 -7.454
268 1H4 C 41 H41 C 41 -0.218 6.196 -3.144
269 2H4 C 41 H42 C 41 -1.812 5.958 -2.462
270 H5 C 41 H5 C 41 0.398 5.422 -5.359
271 H6 C 41 H6 C 41 -0.393 4.267 -7.358
272 1H5* U 42 1H5* U 42 -6.202 7.792 -10.328
273 2H5* U 42 2H5* U 42 -4.908 7.547 -9.138
274 H4* U 42 H4* U 42 -7.526 6.052 -9.145
275 H3* U 42 H3* U 42 -6.859 8.648 -7.799
276 1H2* U 42 1H2* U 42 -7.982 7.907 -5.814
277 2HO* U 42 2HO* U 42 -8.839 5.657 -7.350
278 H1* U 42 H1* U 42 -6.902 5.335 -5.801
279 H3 U 42 H3 U 42 -5.098 8.078 -2.509
280 H5 U 42 H5 U 42 -2.476 8.163 -5.796
281 H6 U 42 H6 U 42 -4.178 7.058 -7.091
282 1H5* G 43 1H5* G 43 -11.804 10.201 -6.336
283 2H5* G 43 2H5* G 43 -10.198 10.759 -5.825
284 H4* G 43 H4* G 43 -11.910 8.584 -4.670
285 H3* G 43 H3* G 43 -10.815 11.158 -3.596
286 1H2* G 43 1H2* G 43 -10.527 10.139 -1.437
287 2HO* G 43 2HO* G 43 -12.570 8.772 -1.923
288 H1* G 43 H1* G 43 -9.312 7.832 -2.376
289 H8 G 43 H8 G 43 -7.811 9.881 -4.848
290 H1 G 43 H1 G 43 -5.734 11.637 0.976
291 1H2 G 43 H21 G 43 -8.462 9.843 2.150
292 2H2 G 43 H22 G 43 -7.065 10.825 2.531
293 1H5* G 44 1H5* G 44 -13.337 10.153 -0.737
294 2H5* G 44 2H5* G 44 -14.525 11.415 -0.353
295 H4* G 44 H4* G 44 -13.366 10.747 1.639
296 H3* G 44 H3* G 44 -12.807 13.540 0.690
297 1H2* G 44 1H2* G 44 -11.299 13.850 2.517
298 2HO* G 44 2HO* G 44 -11.748 12.922 4.360
299 H1* G 44 H1* G 44 -10.144 11.273 2.402
300 H8 G 44 H8 G 44 -10.330 12.283 -1.115
301 H1 G 44 H1 G 44 -5.681 15.377 2.073
302 1H2 G 44 H21 G 44 -7.285 14.207 4.919
303 2H2 G 44 H22 G 44 -5.964 15.133 4.244
304 1H5* C 45 1H5* C 45 -14.224 16.855 4.213
305 2H5* C 45 2H5* C 45 -13.013 16.928 2.917
306 H4* C 45 H4* C 45 -12.615 16.315 5.833
307 H3* C 45 H3* C 45 -11.747 18.578 4.070
308 1H2* C 45 1H2* C 45 -9.655 18.690 5.237
309 2HO* C 45 2HO* C 45 -9.838 18.304 7.322
310 H1* C 45 H1* C 45 -9.183 15.944 5.266
311 1H4 C 45 H41 C 45 -7.821 17.661 -0.954
312 2H4 C 45 H42 C 45 -6.432 18.211 -0.043
313 H5 C 45 H5 C 45 -9.816 16.766 0.098
314 H6 C 45 H6 C 45 -10.876 16.227 2.228
315 1H5* C 46 1H5* C 46 -10.906 19.804 8.071
316 2H5* C 46 2H5* C 46 -11.305 21.523 8.256
317 H4* C 46 H4* C 46 -8.998 21.066 8.857
318 H3* C 46 H3* C 46 -9.450 22.858 6.490
319 1H2* C 46 1H2* C 46 -7.081 23.073 6.240
320 2HO* C 46 2HO* C 46 -5.655 22.523 7.848
321 H1* C 46 H1* C 46 -6.483 20.363 6.774
322 1H4 C 46 H41 C 46 -8.275 20.847 0.408
323 2H4 C 46 H42 C 46 -6.580 20.416 0.437
324 H5 C 46 H5 C 46 -9.560 21.277 2.419
325 H6 C 46 H6 C 46 -9.470 21.386 4.857
326 H3T C 46 H3T C 46 -9.949 23.821 8.292
327 1H ARG 47 3H ARG 47 0.987 -2.794 2.296
328 2H ARG 47 2H ARG 47 -0.495 -2.206 2.884
329 3H ARG 47 1H ARG 47 0.147 -3.655 3.493
330 HA ARG 47 HA ARG 47 -1.616 -4.193 1.989
331 1HB ARG 47 2HB ARG 47 -0.956 -1.874 0.730
332 2HB ARG 47 1HB ARG 47 -0.209 -3.042 -0.359
333 1HG ARG 47 2HG ARG 47 -2.372 -4.274 -0.477
334 2HG ARG 47 1HG ARG 47 -3.107 -3.035 0.544
335 1HD ARG 47 2HD ARG 47 -2.209 -1.368 -1.246
336 2HD ARG 47 1HD ARG 47 -2.089 -2.794 -2.278
337 HE ARG 47 HE ARG 47 -4.649 -1.875 -1.030
338 1HH1 ARG 47 1HH2 ARG 47 -5.653 -4.174 -1.807
339 2HH1 ARG 47 2HH2 ARG 47 -5.775 -4.206 -3.533
340 1HH2 ARG 47 1HH1 ARG 47 -3.568 -1.558 -3.994
341 2HH2 ARG 47 2HH1 ARG 47 -4.593 -2.710 -4.779
No H/Q in entry = 341
Start of MODEL 2
1 1H5* G 16 1H5* G 16 0.903 24.374 -4.139
2 2H5* G 16 2H5* G 16 1.365 26.084 -4.105
3 H4* G 16 H4* G 16 2.111 25.858 -1.805
4 H3* G 16 H3* G 16 1.454 22.946 -2.116
5 1H2* G 16 1H2* G 16 0.574 22.911 0.115
6 2HO* G 16 2HO* G 16 1.848 25.443 0.315
7 H1* G 16 H1* G 16 -0.859 25.295 -0.090
8 H8 G 16 H8 G 16 -1.109 23.642 -3.421
9 H1 G 16 H1 G 16 -5.040 21.108 0.991
10 1H2 G 16 H21 G 16 -3.192 22.980 3.255
11 2H2 G 16 H22 G 16 -4.508 21.857 2.994
12 H5T G 16 H5T G 16 3.513 25.434 -3.743
13 1H5* G 17 1H5* G 17 3.667 20.336 1.620
14 2H5* G 17 2H5* G 17 2.263 20.145 0.552
15 H4* G 17 H4* G 17 2.333 21.375 3.300
16 H3* G 17 H3* G 17 1.208 18.795 2.258
17 1H2* G 17 1H2* G 17 -0.636 19.000 3.801
18 2HO* G 17 2HO* G 17 -0.047 19.985 5.624
19 H1* G 17 H1* G 17 -1.234 21.574 3.036
20 H8 G 17 H8 G 17 0.070 20.493 -0.157
21 H1 G 17 H1 G 17 -5.443 17.492 1.239
22 1H2 G 17 H21 G 17 -4.912 18.691 4.452
23 2H2 G 17 H22 G 17 -5.933 17.773 3.368
24 1H5* C 18 1H5* C 18 1.733 16.986 6.928
25 2H5* C 18 2H5* C 18 1.083 17.158 5.286
26 H4* C 18 H4* C 18 -0.428 17.838 7.805
27 H3* C 18 H3* C 18 -0.334 15.229 6.318
28 1H2* C 18 1H2* C 18 -2.700 14.997 6.635
29 2HO* C 18 2HO* C 18 -2.884 15.709 8.768
30 H1* C 18 H1* C 18 -3.332 17.661 6.028
31 1H4 C 18 H41 C 18 -2.488 14.866 0.123
32 2H4 C 18 H42 C 18 -4.114 14.424 0.595
33 H5 C 18 H5 C 18 -0.946 16.000 1.612
34 H6 C 18 H6 C 18 -0.650 16.917 3.854
35 1H5* C 19 1H5* C 19 -2.306 11.542 8.904
36 2H5* C 19 2H5* C 19 -2.136 12.076 7.220
37 H4* C 19 H4* C 19 -4.473 12.675 9.031
38 H3* C 19 H3* C 19 -4.101 10.467 7.041
39 1H2* C 19 1H2* C 19 -6.339 10.794 6.234
40 2HO* C 19 2HO* C 19 -7.848 11.684 7.449
41 H1* C 19 H1* C 19 -6.191 13.558 6.058
42 1H4 C 19 H41 C 19 -2.541 11.624 0.929
43 2H4 C 19 H42 C 19 -4.174 11.228 0.443
44 H5 C 19 H5 C 19 -1.979 12.384 3.161
45 H6 C 19 H6 C 19 -2.868 12.916 5.368
46 1H5* A 20 1H5* A 20 -7.834 9.465 8.129
47 2H5* A 20 2H5* A 20 -7.789 7.792 8.723
48 H4* A 20 H4* A 20 -9.402 7.968 6.966
49 H3* A 20 H3* A 20 -6.954 6.372 6.270
50 1H2* A 20 1H2* A 20 -7.849 5.992 4.086
51 2HO* A 20 2HO* A 20 -9.945 5.600 4.165
52 H1* A 20 H1* A 20 -8.855 8.600 3.716
53 H8 A 20 H8 A 20 -5.542 9.153 5.216
54 1H6 A 20 H61 A 20 -2.755 8.706 1.247
55 2H6 A 20 H62 A 20 -3.057 8.094 -0.363
56 H2 A 20 H2 A 20 -7.346 6.770 -0.473
57 1H5* G 21 1H5* G 21 -8.148 1.807 4.794
58 2H5* G 21 2H5* G 21 -6.955 3.037 4.336
59 H4* G 21 H4* G 21 -9.583 2.479 2.963
60 H3* G 21 H3* G 21 -6.782 1.657 2.264
61 1H2* G 21 1H2* G 21 -7.292 2.055 -0.072
62 2HO* G 21 2HO* G 21 -9.302 1.975 -0.739
63 H1* G 21 H1* G 21 -8.262 4.582 0.343
64 H8 G 21 H8 G 21 -5.983 4.521 3.151
65 H1 G 21 H1 G 21 -2.768 4.519 -2.416
66 1H2 G 21 H21 G 21 -5.811 3.626 -3.813
67 2H2 G 21 H22 G 21 -4.115 3.973 -4.063
68 1H5* A 22 1H5* A 22 -9.530 -0.172 -0.563
69 2H5* A 22 2H5* A 22 -8.897 -1.769 -1.013
70 H4* A 22 H4* A 22 -9.283 -0.058 -2.866
71 H3* A 22 H3* A 22 -6.719 -1.615 -2.583
72 1H2* A 22 1H2* A 22 -5.916 -0.527 -4.584
73 2HO* A 22 2HO* A 22 -7.948 -0.437 -5.699
74 H1* A 22 H1* A 22 -6.576 2.010 -3.704
75 H8 A 22 H8 A 22 -5.773 0.819 -0.434
76 1H6 A 22 H61 A 22 -0.928 0.683 -0.586
77 2H6 A 22 H62 A 22 0.233 0.685 -1.895
78 H2 A 22 H2 A 22 -2.114 0.923 -5.715
79 1H5* U 23 1H5* U 23 -9.443 -5.121 -5.872
80 2H5* U 23 2H5* U 23 -8.407 -4.415 -4.616
81 H4* U 23 H4* U 23 -8.483 -2.631 -6.831
82 H3* U 23 H3* U 23 -8.945 -4.981 -8.046
83 1H2* U 23 1H2* U 23 -7.094 -6.191 -7.057
84 2HO* U 23 2HO* U 23 -5.870 -4.886 -9.277
85 H1* U 23 H1* U 23 -5.344 -3.719 -7.531
86 H3 U 23 H3 U 23 -1.996 -6.462 -6.117
87 H5 U 23 H5 U 23 -4.624 -6.202 -2.845
88 H6 U 23 H6 U 23 -6.175 -5.043 -4.277
89 1H5* U 25 1H5* U 25 -11.175 -0.532 -8.122
90 2H5* U 25 2H5* U 25 -11.151 -1.057 -9.816
91 H4* U 25 H4* U 25 -9.221 0.209 -10.288
92 H3* U 25 H3* U 25 -8.260 -0.128 -7.753
93 1H2* U 25 1H2* U 25 -9.728 1.496 -6.719
94 2HO* U 25 2HO* U 25 -7.675 2.315 -6.295
95 H1* U 25 H1* U 25 -9.310 3.175 -9.254
96 H3 U 25 H3 U 25 -12.266 6.425 -8.429
97 H5 U 25 H5 U 25 -13.422 3.435 -5.709
98 H6 U 25 H6 U 25 -11.683 2.037 -6.618
99 1H5* G 26 1H5* G 26 -6.329 -0.592 -10.784
100 2H5* G 26 2H5* G 26 -6.240 -2.253 -10.174
101 H4* G 26 H4* G 26 -4.402 -1.190 -11.768
102 H3* G 26 H3* G 26 -4.028 -3.282 -9.646
103 1H2* G 26 1H2* G 26 -1.664 -3.223 -10.060
104 2HO* G 26 2HO* G 26 -1.511 -3.079 -12.258
105 H1* G 26 H1* G 26 -1.456 -0.449 -10.185
106 H8 G 26 H8 G 26 -3.954 -1.423 -7.543
107 H1 G 26 H1 G 26 2.164 -1.695 -5.610
108 1H2 G 26 H21 G 26 2.919 -1.288 -8.973
109 2H2 G 26 H22 G 26 3.515 -1.499 -7.342
110 1H5* A 27 1H5* A 27 -1.178 -6.934 -11.550
111 2H5* A 27 2H5* A 27 -1.472 -6.074 -10.026
112 H4* A 27 H4* A 27 0.569 -5.269 -12.097
113 H3* A 27 H3* A 27 0.900 -7.068 -9.721
114 1H2* A 27 1H2* A 27 2.990 -6.000 -9.206
115 2HO* A 27 2HO* A 27 2.684 -4.484 -11.603
116 H1* A 27 H1* A 27 2.074 -3.400 -9.516
117 H8 A 27 H8 A 27 -0.929 -4.932 -8.131
118 1H6 A 27 H61 A 27 0.232 -5.092 -3.423
119 2H6 A 27 H62 A 27 1.729 -4.880 -2.545
120 H2 A 27 H2 A 27 4.915 -4.022 -5.595
121 1H5* G 28 1H5* G 28 6.019 -8.769 -11.295
122 2H5* G 28 2H5* G 28 5.101 -9.061 -9.805
123 H4* G 28 H4* G 28 6.780 -6.696 -10.571
124 H3* G 28 H3* G 28 6.916 -8.711 -8.356
125 1H2* G 28 1H2* G 28 7.730 -7.016 -6.863
126 2HO* G 28 2HO* G 28 8.328 -4.971 -7.605
127 H1* G 28 H1* G 28 5.868 -5.081 -7.580
128 H8 G 28 H8 G 28 3.386 -7.464 -7.830
129 H1 G 28 H1 G 28 5.726 -7.699 -1.851
130 1H2 G 28 H21 G 28 8.443 -5.996 -3.167
131 2H2 G 28 H22 G 28 7.693 -6.724 -1.763
132 1H5* C 29 1H5* C 29 10.678 -7.730 -8.335
133 2H5* C 29 2H5* C 29 11.915 -8.998 -8.434
134 H4* C 29 H4* C 29 12.134 -7.987 -6.320
135 H3* C 29 H3* C 29 10.897 -10.716 -6.190
136 1H2* C 29 1H2* C 29 10.648 -10.504 -3.823
137 2HO* C 29 2HO* C 29 12.252 -9.519 -2.851
138 H1* C 29 H1* C 29 9.789 -7.829 -3.835
139 1H4 C 29 H41 C 29 4.341 -11.206 -5.334
140 2H4 C 29 H42 C 29 4.495 -11.375 -3.599
141 H5 C 29 H5 C 29 6.054 -10.185 -6.715
142 H6 C 29 H6 C 29 8.253 -9.128 -6.706
143 1H5* C 30 1H5* C 30 12.839 -11.403 -3.419
144 2H5* C 30 2H5* C 30 14.098 -12.648 -3.527
145 H4* C 30 H4* C 30 12.593 -13.168 -1.743
146 H3* C 30 H3* C 30 13.314 -15.068 -3.535
147 1H2* C 30 1H2* C 30 11.346 -14.925 -4.925
148 2HO* C 30 2HO* C 30 10.785 -16.704 -2.775
149 H1* C 30 H1* C 30 9.692 -14.616 -2.361
150 1H4 C 30 H41 C 30 6.103 -12.434 -7.509
151 2H4 C 30 H42 C 30 5.063 -13.469 -6.556
152 H5 C 30 H5 C 30 8.437 -12.051 -6.965
153 H6 C 30 H6 C 30 10.231 -12.578 -5.396
154 1H5* U 31 1H5* U 31 13.310 -17.118 -3.529
155 2H5* U 31 2H5* U 31 12.989 -18.760 -2.947
156 H4* U 31 H4* U 31 14.693 -19.266 -4.298
157 H3* U 31 H3* U 31 15.660 -19.315 -1.751
158 1H2* U 31 1H2* U 31 16.663 -17.105 -1.823
159 2HO* U 31 2HO* U 31 18.392 -18.488 -1.375
160 H1* U 31 H1* U 31 17.531 -17.807 -4.684
161 H3 U 31 H3 U 31 20.073 -14.017 -4.216
162 H5 U 31 H5 U 31 16.076 -12.714 -4.211
163 H6 U 31 H6 U 31 15.398 -15.022 -4.076
164 1H5* G 32 1H5* G 32 16.434 -21.214 -0.656
165 2H5* G 32 2H5* G 32 17.640 -22.486 -0.382
166 H4* G 32 H4* G 32 14.759 -23.089 -0.986
167 H3* G 32 H3* G 32 15.240 -21.735 1.295
168 1H2* G 32 1H2* G 32 16.913 -23.232 2.193
169 2HO* G 32 2HO* G 32 14.427 -24.417 2.945
170 H1* G 32 H1* G 32 15.215 -25.590 1.226
171 H8 G 32 H8 G 32 18.845 -24.544 0.525
172 H1 G 32 H1 G 32 18.126 -30.002 3.851
173 1H2 G 32 H21 G 32 14.751 -29.190 3.855
174 2H2 G 32 H22 G 32 16.003 -30.310 4.344
175 1H5* G 33 1H5* G 33 9.999 -22.719 -1.444
176 2H5* G 33 2H5* G 33 10.095 -21.604 -0.067
177 H4* G 33 H4* G 33 8.372 -23.374 0.144
178 H3* G 33 H3* G 33 9.783 -22.361 2.204
179 1H2* G 33 1H2* G 33 11.530 -24.026 2.238
180 2HO* G 33 2HO* G 33 10.666 -25.748 3.760
181 H1* G 33 H1* G 33 9.407 -26.173 1.726
182 H8 G 33 H8 G 33 12.500 -25.245 -0.324
183 H1 G 33 H1 G 33 12.882 -30.845 2.815
184 1H2 G 33 H21 G 33 9.877 -29.883 4.262
185 2H2 G 33 H22 G 33 11.139 -31.088 4.140
186 1H5* G 34 1H5* G 34 8.049 -19.661 0.892
187 2H5* G 34 2H5* G 34 9.072 -20.269 2.209
188 H4* G 34 H4* G 34 7.559 -19.502 3.861
189 H3* G 34 H3* G 34 5.430 -19.809 2.180
190 1H2* G 34 1H2* G 34 5.867 -17.834 0.845
191 2HO* G 34 2HO* G 34 3.809 -17.550 1.917
192 H1* G 34 H1* G 34 6.683 -16.467 3.471
193 H8 G 34 H8 G 34 5.536 -15.107 0.682
194 H1 G 34 H1 G 34 11.801 -13.656 0.802
195 1H2 G 34 H21 G 34 12.037 -16.271 3.076
196 2H2 G 34 H22 G 34 12.860 -15.012 2.182
197 1H5* A 35 1H5* A 35 1.271 -18.173 5.816
198 2H5* A 35 2H5* A 35 1.146 -18.389 4.059
199 H4* A 35 H4* A 35 1.810 -15.800 5.454
200 H3* A 35 H3* A 35 -0.685 -16.697 5.619
201 1H2* A 35 1H2* A 35 -0.957 -17.253 3.270
202 2HO* A 35 2HO* A 35 -1.705 -14.503 3.431
203 H1* A 35 H1* A 35 0.303 -14.559 2.549
204 H8 A 35 H8 A 35 1.025 -18.264 1.689
205 1H6 A 35 H61 A 35 0.648 -17.835 -3.145
206 2H6 A 35 H62 A 35 0.225 -16.505 -4.201
207 H2 A 35 H2 A 35 -0.609 -12.962 -1.569
208 1H5* G 36 1H5* G 36 1.531 -11.767 6.293
209 2H5* G 36 2H5* G 36 1.319 -12.847 4.900
210 H4* G 36 H4* G 36 3.841 -12.899 6.513
211 H3* G 36 H3* G 36 3.142 -10.835 4.446
212 1H2* G 36 1H2* G 36 5.394 -10.962 3.604
213 2HO* G 36 2HO* G 36 6.774 -11.330 5.236
214 H1* G 36 H1* G 36 5.386 -13.726 3.453
215 H8 G 36 H8 G 36 1.929 -13.389 2.656
216 H1 G 36 H1 G 36 5.543 -10.683 -1.923
217 1H2 G 36 H21 G 36 8.084 -10.851 0.437
218 2H2 G 36 H22 G 36 7.599 -10.394 -1.180
219 1H5* C 37 1H5* C 37 6.918 -7.972 6.985
220 2H5* C 37 2H5* C 37 5.616 -8.265 5.814
221 H4* C 37 H4* C 37 8.574 -8.665 5.368
222 H3* C 37 H3* C 37 6.737 -6.438 4.565
223 1H2* C 37 1H2* C 37 7.755 -6.336 2.412
224 2HO* C 37 2HO* C 37 9.735 -8.164 3.340
225 H1* C 37 H1* C 37 8.033 -9.118 2.045
226 1H4 C 37 H41 C 37 1.809 -7.893 0.274
227 2H4 C 37 H42 C 37 2.761 -7.486 -1.137
228 H5 C 37 H5 C 37 2.803 -8.468 2.412
229 H6 C 37 H6 C 37 4.902 -8.756 3.622
230 1H5* U 38 1H5* U 38 8.497 -2.320 3.416
231 2H5* U 38 2H5* U 38 7.193 -3.408 2.901
232 H4* U 38 H4* U 38 9.835 -3.044 1.490
233 H3* U 38 H3* U 38 7.198 -1.701 1.012
234 1H2* U 38 1H2* U 38 7.516 -1.934 -1.360
235 2HO* U 38 2HO* U 38 9.696 -1.512 -1.587
236 H1* U 38 H1* U 38 8.313 -4.592 -1.278
237 H3 U 38 H3 U 38 3.950 -4.213 -2.779
238 H5 U 38 H5 U 38 3.754 -4.831 1.374
239 H6 U 38 H6 U 38 6.138 -4.500 1.465
240 1H5* C 39 1H5* C 39 9.100 2.269 -2.364
241 2H5* C 39 2H5* C 39 7.456 1.794 -1.889
242 H4* C 39 H4* C 39 9.215 0.675 -4.040
243 H3* C 39 H3* C 39 6.501 1.948 -4.019
244 1H2* C 39 1H2* C 39 5.811 0.504 -5.808
245 2HO* C 39 2HO* C 39 7.216 -0.569 -7.062
246 H1* C 39 H1* C 39 6.809 -1.830 -4.697
247 1H4 C 39 H41 C 39 1.527 -0.723 -0.946
248 2H4 C 39 H42 C 39 0.852 -1.243 -2.472
249 H5 C 39 H5 C 39 3.882 -0.234 -0.645
250 H6 C 39 H6 C 39 6.067 -0.203 -1.731
251 1H5* U 40 1H5* U 40 7.225 2.922 -7.754
252 2H5* U 40 2H5* U 40 6.652 4.534 -8.226
253 H4* U 40 H4* U 40 5.272 2.737 -9.147
254 H3* U 40 H3* U 40 3.956 4.669 -7.256
255 1H2* U 40 1H2* U 40 1.894 3.488 -7.563
256 2HO* U 40 2HO* U 40 1.980 3.160 -9.796
257 H1* U 40 H1* U 40 3.039 0.908 -7.494
258 H3 U 40 H3 U 40 0.374 1.468 -3.799
259 H5 U 40 H5 U 40 4.152 2.973 -2.742
260 H6 U 40 H6 U 40 4.805 2.751 -5.049
261 1H5* C 41 1H5* C 41 0.218 6.856 -10.440
262 2H5* C 41 2H5* C 41 0.322 6.838 -8.668
263 H4* C 41 H4* C 41 -1.224 5.094 -10.522
264 H3* C 41 H3* C 41 -1.866 6.625 -8.022
265 1H2* C 41 1H2* C 41 -3.530 4.976 -7.463
266 2HO* C 41 2HO* C 41 -4.417 3.736 -8.950
267 H1* C 41 H1* C 41 -1.906 2.786 -7.925
268 1H4 C 41 H41 C 41 0.703 5.003 -2.333
269 2H4 C 41 H42 C 41 -0.878 4.443 -1.835
270 H5 C 41 H5 C 41 1.360 5.198 -4.657
271 H6 C 41 H6 C 41 0.647 4.868 -6.965
272 1H5* U 42 1H5* U 42 -5.561 5.428 -9.484
273 2H5* U 42 2H5* U 42 -6.584 6.867 -9.661
274 H4* U 42 H4* U 42 -7.663 5.043 -8.414
275 H3* U 42 H3* U 42 -7.276 7.691 -7.046
276 1H2* U 42 1H2* U 42 -8.384 6.788 -5.108
277 2HO* U 42 2HO* U 42 -8.831 4.412 -6.626
278 H1* U 42 H1* U 42 -6.948 4.402 -5.085
279 H3 U 42 H3 U 42 -5.672 7.596 -1.873
280 H5 U 42 H5 U 42 -2.824 7.579 -4.960
281 H6 U 42 H6 U 42 -4.346 6.244 -6.257
282 1H5* G 43 1H5* G 43 -11.012 6.568 -6.006
283 2H5* G 43 2H5* G 43 -12.172 7.879 -6.286
284 H4* G 43 H4* G 43 -12.291 7.068 -4.007
285 H3* G 43 H3* G 43 -11.366 9.901 -4.382
286 1H2* G 43 1H2* G 43 -11.146 10.118 -2.013
287 2HO* G 43 2HO* G 43 -12.988 9.162 -1.253
288 H1* G 43 H1* G 43 -10.071 7.535 -1.575
289 H8 G 43 H8 G 43 -8.323 8.849 -4.548
290 H1 G 43 H1 G 43 -6.218 11.471 0.932
291 1H2 G 43 H21 G 43 -9.062 10.060 2.333
292 2H2 G 43 H22 G 43 -7.615 11.014 2.571
293 1H5* G 44 1H5* G 44 -14.060 13.153 -1.950
294 2H5* G 44 2H5* G 44 -12.373 12.694 -2.256
295 H4* G 44 H4* G 44 -13.910 11.912 0.213
296 H3* G 44 H3* G 44 -12.337 14.418 -0.268
297 1H2* G 44 1H2* G 44 -11.360 14.221 1.919
298 2HO* G 44 2HO* G 44 -12.137 12.836 3.449
299 H1* G 44 H1* G 44 -10.729 11.529 1.703
300 H8 G 44 H8 G 44 -10.105 12.288 -1.734
301 H1 G 44 H1 G 44 -5.844 15.290 2.033
302 1H2 G 44 H21 G 44 -8.080 14.580 4.592
303 2H2 G 44 H22 G 44 -6.561 15.305 4.118
304 1H5* C 45 1H5* C 45 -13.782 15.224 3.279
305 2H5* C 45 2H5* C 45 -14.756 16.705 3.363
306 H4* C 45 H4* C 45 -13.085 16.869 5.021
307 H3* C 45 H3* C 45 -12.519 18.643 2.659
308 1H2* C 45 1H2* C 45 -10.533 19.396 3.762
309 2HO* C 45 2HO* C 45 -11.494 18.012 6.066
310 H1* C 45 H1* C 45 -9.783 16.855 4.754
311 1H4 C 45 H41 C 45 -7.546 17.072 -1.453
312 2H4 C 45 H42 C 45 -6.281 17.797 -0.485
313 H5 C 45 H5 C 45 -9.688 16.409 -0.538
314 H6 C 45 H6 C 45 -11.075 16.375 1.469
315 1H5* C 46 1H5* C 46 -12.248 23.432 5.491
316 2H5* C 46 2H5* C 46 -11.719 22.928 3.873
317 H4* C 46 H4* C 46 -10.278 22.794 6.488
318 H3* C 46 H3* C 46 -9.648 23.960 3.798
319 1H2* C 46 1H2* C 46 -7.324 23.464 4.130
320 2HO* C 46 2HO* C 46 -8.031 22.677 6.783
321 H1* C 46 H1* C 46 -7.708 20.883 5.108
322 1H4 C 46 H41 C 46 -8.680 20.365 -1.408
323 2H4 C 46 H42 C 46 -6.966 20.111 -1.165
324 H5 C 46 H5 C 46 -10.184 21.012 0.382
325 H6 C 46 H6 C 46 -10.340 21.553 2.757
326 H3T C 46 H3T C 46 -10.303 25.247 5.517
327 1H ARG 47 3H ARG 47 0.814 -4.091 1.530
328 2H ARG 47 2H ARG 47 0.384 -2.482 1.197
329 3H ARG 47 1H ARG 47 -0.274 -3.278 2.546
330 HA ARG 47 HA ARG 47 -1.485 -4.792 1.139
331 1HB ARG 47 2HB ARG 47 -2.452 -2.541 1.731
332 2HB ARG 47 1HB ARG 47 -1.863 -1.938 0.183
333 1HG ARG 47 2HG ARG 47 -3.238 -4.350 -0.380
334 2HG ARG 47 1HG ARG 47 -4.259 -3.449 0.739
335 1HD ARG 47 2HD ARG 47 -4.790 -2.809 -1.561
336 2HD ARG 47 1HD ARG 47 -4.056 -1.449 -0.715
337 HE ARG 47 HE ARG 47 -1.916 -2.042 -1.908
338 1HH1 ARG 47 1HH1 ARG 47 -4.769 -1.723 -3.505
339 2HH1 ARG 47 2HH1 ARG 47 -4.326 -2.620 -4.918
340 1HH2 ARG 47 1HH2 ARG 47 -1.396 -3.868 -3.529
341 2HH2 ARG 47 2HH2 ARG 47 -2.405 -3.828 -4.934
No H/Q in entry = 341
Start of MODEL 3
1 1H5* G 16 1H5* G 16 0.396 25.277 -3.130
2 2H5* G 16 2H5* G 16 0.989 26.946 -3.175
3 H4* G 16 H4* G 16 1.640 26.747 -0.807
4 H3* G 16 H3* G 16 0.528 23.969 -1.030
5 1H2* G 16 1H2* G 16 -0.448 24.205 1.154
6 2HO* G 16 2HO* G 16 0.921 26.709 1.281
7 H1* G 16 H1* G 16 -1.575 26.681 0.686
8 H8 G 16 H8 G 16 -1.692 25.050 -2.623
9 H1 G 16 H1 G 16 -6.097 22.718 1.430
10 1H2 G 16 H21 G 16 -4.289 24.399 3.868
11 2H2 G 16 H22 G 16 -5.653 23.372 3.485
12 H5T G 16 H5T G 16 2.516 24.625 -2.559
13 1H5* G 17 1H5* G 17 1.847 24.006 2.841
14 2H5* G 17 2H5* G 17 2.691 22.482 3.178
15 H4* G 17 H4* G 17 0.784 22.868 4.663
16 H3* G 17 H3* G 17 0.603 20.472 2.845
17 1H2* G 17 1H2* G 17 -1.419 19.875 4.016
18 2HO* G 17 2HO* G 17 -1.310 20.410 6.100
19 H1* G 17 H1* G 17 -2.456 22.474 3.865
20 H8 G 17 H8 G 17 -0.875 22.292 0.612
21 H1 G 17 H1 G 17 -5.960 18.372 0.973
22 1H2 G 17 H21 G 17 -5.698 18.869 4.397
23 2H2 G 17 H22 G 17 -6.544 18.092 3.078
24 1H5* C 18 1H5* C 18 0.948 17.677 6.733
25 2H5* C 18 2H5* C 18 0.169 18.294 5.262
26 H4* C 18 H4* C 18 -1.328 17.948 7.844
27 H3* C 18 H3* C 18 -0.726 15.794 5.838
28 1H2* C 18 1H2* C 18 -2.980 15.011 6.053
29 2HO* C 18 2HO* C 18 -3.368 16.905 8.147
30 H1* C 18 H1* C 18 -4.168 17.559 6.048
31 1H4 C 18 H41 C 18 -2.985 16.239 -0.307
32 2H4 C 18 H42 C 18 -4.527 15.486 0.036
33 H5 C 18 H5 C 18 -1.603 17.253 1.410
34 H6 C 18 H6 C 18 -1.421 17.737 3.794
35 1H5* C 19 1H5* C 19 -1.990 11.336 8.098
36 2H5* C 19 2H5* C 19 -1.993 12.012 6.457
37 H4* C 19 H4* C 19 -4.271 11.950 8.428
38 H3* C 19 H3* C 19 -3.718 10.374 5.944
39 1H2* C 19 1H2* C 19 -6.023 10.536 5.296
40 2HO* C 19 2HO* C 19 -7.409 10.505 6.900
41 H1* C 19 H1* C 19 -6.300 13.243 5.807
42 1H4 C 19 H41 C 19 -2.695 13.235 0.298
43 2H4 C 19 H42 C 19 -4.308 12.832 -0.249
44 H5 C 19 H5 C 19 -2.096 13.381 2.642
45 H6 C 19 H6 C 19 -2.925 13.187 4.927
46 1H5* A 20 1H5* A 20 -6.998 8.683 7.579
47 2H5* A 20 2H5* A 20 -7.059 6.909 7.530
48 H4* A 20 H4* A 20 -8.936 8.041 6.372
49 H3* A 20 H3* A 20 -7.199 6.088 4.901
50 1H2* A 20 1H2* A 20 -8.473 6.475 2.900
51 2HO* A 20 2HO* A 20 -10.484 6.768 4.356
52 H1* A 20 H1* A 20 -8.504 9.242 3.108
53 H8 A 20 H8 A 20 -5.176 9.016 4.283
54 1H6 A 20 H61 A 20 -2.743 7.814 0.245
55 2H6 A 20 H62 A 20 -3.241 7.189 -1.312
56 H2 A 20 H2 A 20 -7.705 6.713 -1.158
57 1H5* G 21 1H5* G 21 -10.504 5.283 2.908
58 2H5* G 21 2H5* G 21 -10.952 3.630 3.368
59 H4* G 21 H4* G 21 -10.918 3.766 0.998
60 H3* G 21 H3* G 21 -8.645 2.175 2.152
61 1H2* G 21 1H2* G 21 -7.839 1.775 -0.057
62 2HO* G 21 2HO* G 21 -9.126 1.802 -1.787
63 H1* G 21 H1* G 21 -8.440 4.358 -1.067
64 H8 G 21 H8 G 21 -6.796 4.574 2.300
65 H1 G 21 H1 G 21 -2.702 3.885 -2.617
66 1H2 G 21 H21 G 21 -5.555 3.188 -4.466
67 2H2 G 21 H22 G 21 -3.816 3.362 -4.447
68 1H5* A 22 1H5* A 22 -7.730 -1.853 0.720
69 2H5* A 22 2H5* A 22 -7.259 -0.142 0.761
70 H4* A 22 H4* A 22 -8.176 -1.298 -1.825
71 H3* A 22 H3* A 22 -5.518 -1.970 -0.576
72 1H2* A 22 1H2* A 22 -4.558 -1.807 -2.793
73 2HO* A 22 2HO* A 22 -6.507 -0.847 -4.267
74 H1* A 22 H1* A 22 -5.710 0.666 -3.276
75 H8 A 22 H8 A 22 -5.196 0.777 0.373
76 1H6 A 22 H61 A 22 -0.517 2.072 0.519
77 2H6 A 22 H62 A 22 0.756 2.106 -0.681
78 H2 A 22 H2 A 22 -1.057 0.700 -4.542
79 1H5* U 23 1H5* U 23 -9.225 -4.538 -4.820
80 2H5* U 23 2H5* U 23 -7.621 -5.041 -4.251
81 H4* U 23 H4* U 23 -8.017 -2.497 -5.785
82 H3* U 23 H3* U 23 -8.756 -4.734 -7.085
83 1H2* U 23 1H2* U 23 -6.741 -6.008 -6.684
84 2HO* U 23 2HO* U 23 -5.623 -6.001 -8.606
85 H1* U 23 H1* U 23 -5.097 -3.487 -7.246
86 H3 U 23 H3 U 23 -1.579 -6.349 -6.792
87 H5 U 23 H5 U 23 -3.495 -6.391 -3.049
88 H6 U 23 H6 U 23 -5.288 -5.119 -4.035
89 1H5* U 25 1H5* U 25 -10.313 -0.410 -6.081
90 2H5* U 25 2H5* U 25 -10.453 0.189 -7.747
91 H4* U 25 H4* U 25 -8.573 1.656 -7.422
92 H3* U 25 H3* U 25 -7.619 0.084 -5.400
93 1H2* U 25 1H2* U 25 -9.241 0.780 -3.753
94 2HO* U 25 2HO* U 25 -7.039 2.555 -3.780
95 H1* U 25 H1* U 25 -8.981 3.574 -4.984
96 H3 U 25 H3 U 25 -11.666 5.425 -1.918
97 H5 U 25 H5 U 25 -13.620 1.810 -2.816
98 H6 U 25 H6 U 25 -11.766 1.249 -4.251
99 1H5* G 26 1H5* G 26 -6.552 -1.073 -9.013
100 2H5* G 26 2H5* G 26 -5.595 -1.348 -7.547
101 H4* G 26 H4* G 26 -4.754 0.013 -10.097
102 H3* G 26 H3* G 26 -3.989 -2.602 -8.848
103 1H2* G 26 1H2* G 26 -1.717 -2.275 -9.523
104 2HO* G 26 2HO* G 26 -2.661 -0.034 -11.019
105 H1* G 26 H1* G 26 -1.560 0.417 -8.843
106 H8 G 26 H8 G 26 -3.607 -1.490 -6.302
107 H1 G 26 H1 G 26 2.739 -1.704 -5.355
108 1H2 G 26 H21 G 26 2.943 -0.337 -8.539
109 2H2 G 26 H22 G 26 3.794 -0.924 -7.129
110 1H5* A 27 1H5* A 27 -1.603 -5.506 -11.766
111 2H5* A 27 2H5* A 27 -1.620 -4.976 -10.072
112 H4* A 27 H4* A 27 0.207 -3.901 -12.219
113 H3* A 27 H3* A 27 0.669 -6.126 -10.266
114 1H2* A 27 1H2* A 27 2.895 -5.309 -9.862
115 2HO* A 27 2HO* A 27 3.922 -4.183 -11.341
116 H1* A 27 H1* A 27 2.173 -2.650 -9.555
117 H8 A 27 H8 A 27 -0.732 -4.514 -8.206
118 1H6 A 27 H61 A 27 0.873 -5.415 -3.711
119 2H6 A 27 H62 A 27 2.424 -5.213 -2.926
120 H2 A 27 H2 A 27 5.245 -3.576 -6.011
121 1H5* G 28 1H5* G 28 4.943 -8.649 -12.182
122 2H5* G 28 2H5* G 28 3.993 -8.805 -10.691
123 H4* G 28 H4* G 28 6.347 -7.062 -11.287
124 H3* G 28 H3* G 28 5.729 -9.105 -9.182
125 1H2* G 28 1H2* G 28 7.039 -7.861 -7.597
126 2HO* G 28 2HO* G 28 7.711 -6.094 -9.735
127 H1* G 28 H1* G 28 5.922 -5.397 -8.192
128 H8 G 28 H8 G 28 2.915 -7.263 -8.732
129 H1 G 28 H1 G 28 4.617 -7.484 -2.534
130 1H2 G 28 H21 G 28 7.708 -6.387 -3.667
131 2H2 G 28 H22 G 28 6.717 -6.861 -2.305
132 1H5* C 29 1H5* C 29 9.870 -10.034 -9.658
133 2H5* C 29 2H5* C 29 10.195 -11.737 -9.281
134 H4* C 29 H4* C 29 10.851 -10.154 -7.495
135 H3* C 29 H3* C 29 8.852 -12.312 -6.847
136 1H2* C 29 1H2* C 29 8.882 -11.523 -4.572
137 2HO* C 29 2HO* C 29 10.541 -10.442 -3.773
138 H1* C 29 H1* C 29 8.765 -8.800 -5.263
139 1H4 C 29 H41 C 29 2.542 -10.910 -5.820
140 2H4 C 29 H42 C 29 2.769 -10.663 -4.103
141 H5 C 29 H5 C 29 4.353 -10.743 -7.427
142 H6 C 29 H6 C 29 6.737 -10.309 -7.701
143 1H5* C 30 1H5* C 30 11.577 -12.430 -3.777
144 2H5* C 30 2H5* C 30 12.155 -14.090 -3.542
145 H4* C 30 H4* C 30 11.286 -12.903 -1.506
146 H3* C 30 H3* C 30 11.196 -15.584 -1.986
147 1H2* C 30 1H2* C 30 8.920 -15.629 -2.812
148 2HO* C 30 2HO* C 30 8.443 -15.606 -0.007
149 H1* C 30 H1* C 30 8.275 -13.571 -0.628
150 1H4 C 30 H41 C 30 3.299 -13.230 -4.977
151 2H4 C 30 H42 C 30 2.582 -13.632 -3.433
152 H5 C 30 H5 C 30 5.697 -13.080 -5.319
153 H6 C 30 H6 C 30 7.880 -13.279 -4.245
154 1H5* U 31 1H5* U 31 12.205 -17.606 -1.982
155 2H5* U 31 2H5* U 31 12.499 -18.455 -0.452
156 H4* U 31 H4* U 31 14.283 -18.900 -1.982
157 H3* U 31 H3* U 31 14.815 -18.212 0.574
158 1H2* U 31 1H2* U 31 15.214 -15.862 0.176
159 2HO* U 31 2HO* U 31 17.198 -16.925 0.966
160 H1* U 31 H1* U 31 16.713 -16.644 -2.380
161 H3 U 31 H3 U 31 17.682 -12.321 -3.096
162 H5 U 31 H5 U 31 13.572 -12.250 -2.216
163 H6 U 31 H6 U 31 13.705 -14.610 -1.750
164 1H5* G 32 1H5* G 32 14.769 -21.943 0.029
165 2H5* G 32 2H5* G 32 13.928 -20.403 -0.243
166 H4* G 32 H4* G 32 12.458 -21.956 0.837
167 H3* G 32 H3* G 32 12.604 -19.426 1.718
168 1H2* G 32 1H2* G 32 14.307 -19.814 3.405
169 2HO* G 32 2HO* G 32 12.179 -20.613 5.036
170 H1* G 32 H1* G 32 12.783 -22.353 4.195
171 H8 G 32 H8 G 32 16.414 -21.945 3.070
172 H1 G 32 H1 G 32 15.608 -23.374 9.289
173 1H2 G 32 H21 G 32 12.231 -22.899 8.635
174 2H2 G 32 H22 G 32 13.468 -23.302 9.806
175 1H5* G 33 1H5* G 33 8.908 -23.236 -0.524
176 2H5* G 33 2H5* G 33 8.032 -21.875 0.204
177 H4* G 33 H4* G 33 7.182 -24.068 0.907
178 H3* G 33 H3* G 33 7.342 -21.949 2.549
179 1H2* G 33 1H2* G 33 9.508 -22.435 3.495
180 2HO* G 33 2HO* G 33 9.123 -23.404 5.528
181 H1* G 33 H1* G 33 8.721 -25.389 3.651
182 H8 G 33 H8 G 33 11.518 -24.591 1.441
183 H1 G 33 H1 G 33 13.454 -25.626 7.484
184 1H2 G 33 H21 G 33 10.092 -25.289 8.282
185 2H2 G 33 H22 G 33 11.724 -25.562 8.848
186 1H5* G 34 1H5* G 34 3.799 -21.082 1.244
187 2H5* G 34 2H5* G 34 5.453 -20.436 1.257
188 H4* G 34 H4* G 34 3.203 -19.623 3.091
189 H3* G 34 H3* G 34 3.326 -18.731 0.549
190 1H2* G 34 1H2* G 34 5.568 -17.844 0.645
191 2HO* G 34 2HO* G 34 4.142 -16.083 0.168
192 H1* G 34 H1* G 34 4.930 -16.773 3.442
193 H8 G 34 H8 G 34 7.090 -15.520 1.544
194 H1 G 34 H1 G 34 10.690 -19.402 5.194
195 1H2 G 34 H21 G 34 7.689 -20.992 5.911
196 2H2 G 34 H22 G 34 9.420 -20.922 6.157
197 1H5* A 35 1H5* A 35 -0.859 -15.719 0.435
198 2H5* A 35 2H5* A 35 -0.428 -14.167 1.179
199 H4* A 35 H4* A 35 -2.298 -14.822 2.357
200 H3* A 35 H3* A 35 0.159 -15.516 3.925
201 1H2* A 35 1H2* A 35 -1.198 -16.534 5.620
202 2HO* A 35 2HO* A 35 -2.881 -14.855 5.431
203 H1* A 35 H1* A 35 -2.868 -17.918 3.870
204 H8 A 35 H8 A 35 0.863 -17.317 4.562
205 1H6 A 35 H61 A 35 2.319 -21.946 4.233
206 2H6 A 35 H62 A 35 1.510 -23.428 3.775
207 H2 A 35 H2 A 35 -2.731 -22.342 2.766
208 1H5* G 36 1H5* G 36 2.132 -15.532 4.843
209 2H5* G 36 2H5* G 36 2.279 -14.471 6.257
210 H4* G 36 H4* G 36 4.445 -14.730 5.410
211 H3* G 36 H3* G 36 3.291 -12.044 4.733
212 1H2* G 36 1H2* G 36 5.275 -11.493 3.521
213 2HO* G 36 2HO* G 36 7.176 -12.415 3.934
214 H1* G 36 H1* G 36 5.623 -14.017 2.320
215 H8 G 36 H8 G 36 2.018 -13.456 2.027
216 H1 G 36 H1 G 36 5.399 -9.819 -2.059
217 1H2 G 36 H21 G 36 8.120 -10.698 -0.091
218 2H2 G 36 H22 G 36 7.525 -9.814 -1.478
219 1H5* C 37 1H5* C 37 5.689 -8.220 6.217
220 2H5* C 37 2H5* C 37 4.672 -8.721 4.849
221 H4* C 37 H4* C 37 7.689 -8.715 4.880
222 H3* C 37 H3* C 37 5.779 -6.611 3.927
223 1H2* C 37 1H2* C 37 7.145 -6.249 1.986
224 2HO* C 37 2HO* C 37 9.232 -6.497 2.237
225 H1* C 37 H1* C 37 7.519 -8.941 1.386
226 1H4 C 37 H41 C 37 1.316 -7.817 -0.543
227 2H4 C 37 H42 C 37 2.283 -7.015 -1.760
228 H5 C 37 H5 C 37 2.265 -8.785 1.469
229 H6 C 37 H6 C 37 4.329 -9.182 2.709
230 1H5* U 38 1H5* U 38 8.787 -2.353 3.301
231 2H5* U 38 2H5* U 38 7.212 -2.855 2.656
232 H4* U 38 H4* U 38 9.945 -3.313 1.487
233 H3* U 38 H3* U 38 7.613 -1.633 0.632
234 1H2* U 38 1H2* U 38 8.098 -2.156 -1.664
235 2HO* U 38 2HO* U 38 10.148 -2.424 -2.130
236 H1* U 38 H1* U 38 8.382 -4.880 -1.274
237 H3 U 38 H3 U 38 4.271 -3.858 -3.155
238 H5 U 38 H5 U 38 3.692 -4.106 1.005
239 H6 U 38 H6 U 38 6.084 -4.157 1.262
240 1H5* C 39 1H5* C 39 10.423 -0.278 -1.915
241 2H5* C 39 2H5* C 39 10.310 1.476 -2.160
242 H4* C 39 H4* C 39 9.895 0.154 -4.201
243 H3* C 39 H3* C 39 7.737 1.995 -3.204
244 1H2* C 39 1H2* C 39 6.359 1.321 -5.013
245 2HO* C 39 2HO* C 39 7.199 0.793 -6.889
246 H1* C 39 H1* C 39 7.119 -1.410 -4.991
247 1H4 C 39 H41 C 39 2.157 -0.940 -0.679
248 2H4 C 39 H42 C 39 1.389 -1.093 -2.243
249 H5 C 39 H5 C 39 4.560 -0.680 -0.414
250 H6 C 39 H6 C 39 6.691 -0.500 -1.598
251 1H5* U 40 1H5* U 40 6.944 5.591 -7.179
252 2H5* U 40 2H5* U 40 6.281 5.086 -5.611
253 H4* U 40 H4* U 40 6.082 3.686 -8.267
254 H3* U 40 H3* U 40 4.048 5.029 -6.518
255 1H2* U 40 1H2* U 40 2.446 3.333 -7.119
256 2HO* U 40 2HO* U 40 2.612 2.295 -8.960
257 H1* U 40 H1* U 40 4.155 1.190 -6.704
258 H3 U 40 H3 U 40 1.139 1.697 -3.209
259 H5 U 40 H5 U 40 4.688 3.640 -2.078
260 H6 U 40 H6 U 40 5.493 3.316 -4.327
261 1H5* C 41 1H5* C 41 2.070 4.432 -10.047
262 2H5* C 41 2H5* C 41 1.037 5.793 -10.525
263 H4* C 41 H4* C 41 -0.229 3.728 -10.250
264 H3* C 41 H3* C 41 -0.892 6.007 -8.405
265 1H2* C 41 1H2* C 41 -2.567 4.645 -7.376
266 2HO* C 41 2HO* C 41 -2.650 3.521 -9.807
267 H1* C 41 H1* C 41 -1.048 2.261 -7.381
268 1H4 C 41 H41 C 41 1.005 5.312 -1.939
269 2H4 C 41 H42 C 41 -0.507 4.558 -1.476
270 H5 C 41 H5 C 41 1.767 5.432 -4.239
271 H6 C 41 H6 C 41 1.271 4.784 -6.539
272 1H5* U 42 1H5* U 42 -4.522 4.552 -9.987
273 2H5* U 42 2H5* U 42 -5.539 5.894 -10.546
274 H4* U 42 H4* U 42 -6.704 4.337 -9.034
275 H3* U 42 H3* U 42 -6.462 7.224 -8.236
276 1H2* U 42 1H2* U 42 -7.658 6.740 -6.222
277 2HO* U 42 2HO* U 42 -8.111 4.081 -7.110
278 H1* U 42 H1* U 42 -6.378 4.280 -5.702
279 H3 U 42 H3 U 42 -5.315 7.484 -2.535
280 H5 U 42 H5 U 42 -2.368 7.693 -5.525
281 H6 U 42 H6 U 42 -3.741 6.253 -6.878
282 1H5* G 43 1H5* G 43 -10.922 9.188 -7.277
283 2H5* G 43 2H5* G 43 -9.237 9.376 -6.751
284 H4* G 43 H4* G 43 -11.352 7.659 -5.461
285 H3* G 43 H3* G 43 -10.286 10.361 -4.726
286 1H2* G 43 1H2* G 43 -10.313 9.736 -2.399
287 2HO* G 43 2HO* G 43 -11.542 8.146 -1.673
288 H1* G 43 H1* G 43 -9.041 7.313 -2.762
289 H8 G 43 H8 G 43 -7.245 8.857 -5.400
290 H1 G 43 H1 G 43 -5.767 11.679 0.183
291 1H2 G 43 H21 G 43 -8.643 10.146 1.367
292 2H2 G 43 H22 G 43 -7.273 11.178 1.708
293 1H5* G 44 1H5* G 44 -13.111 9.707 -2.077
294 2H5* G 44 2H5* G 44 -14.353 10.972 -1.978
295 H4* G 44 H4* G 44 -13.430 10.487 0.204
296 H3* G 44 H3* G 44 -12.898 13.229 -0.899
297 1H2* G 44 1H2* G 44 -11.675 13.768 1.084
298 2HO* G 44 2HO* G 44 -13.057 12.877 2.628
299 H1* G 44 H1* G 44 -10.379 11.267 1.320
300 H8 G 44 H8 G 44 -10.046 11.908 -2.238
301 H1 G 44 H1 G 44 -6.283 15.792 1.243
302 1H2 G 44 H21 G 44 -8.259 14.790 3.915
303 2H2 G 44 H22 G 44 -6.920 15.764 3.352
304 1H5* C 45 1H5* C 45 -15.027 16.756 1.925
305 2H5* C 45 2H5* C 45 -13.575 16.774 0.905
306 H4* C 45 H4* C 45 -13.755 16.462 3.892
307 H3* C 45 H3* C 45 -12.741 18.664 2.132
308 1H2* C 45 1H2* C 45 -10.939 19.068 3.663
309 2HO* C 45 2HO* C 45 -11.979 18.841 5.636
310 H1* C 45 H1* C 45 -10.253 16.394 4.032
311 1H4 C 45 H41 C 45 -7.818 17.704 -1.948
312 2H4 C 45 H42 C 45 -6.733 18.547 -0.865
313 H5 C 45 H5 C 45 -9.866 16.639 -1.199
314 H6 C 45 H6 C 45 -11.276 16.165 0.735
315 1H5* C 46 1H5* C 46 -13.124 22.665 5.950
316 2H5* C 46 2H5* C 46 -12.510 22.829 4.293
317 H4* C 46 H4* C 46 -11.085 22.389 6.827
318 H3* C 46 H3* C 46 -10.521 23.862 4.278
319 1H2* C 46 1H2* C 46 -8.165 23.614 4.651
320 2HO* C 46 2HO* C 46 -7.376 22.740 6.617
321 H1* C 46 H1* C 46 -8.259 20.924 5.358
322 1H4 C 46 H41 C 46 -9.100 20.858 -1.189
323 2H4 C 46 H42 C 46 -7.368 20.932 -0.953
324 H5 C 46 H5 C 46 -10.687 21.042 0.635
325 H6 C 46 H6 C 46 -10.930 21.340 3.044
326 H3T C 46 H3T C 46 -10.253 24.382 7.032
327 1H ARG 47 3H ARG 47 -1.361 -7.309 3.057
328 2H ARG 47 2H ARG 47 -0.542 -5.881 2.640
329 3H ARG 47 1H ARG 47 -1.824 -5.832 3.753
330 HA ARG 47 HA ARG 47 -3.408 -6.409 2.069
331 1HB ARG 47 2HB ARG 47 -2.548 -4.002 2.367
332 2HB ARG 47 1HB ARG 47 -1.611 -4.279 0.898
333 1HG ARG 47 2HG ARG 47 -4.213 -5.207 0.323
334 2HG ARG 47 1HG ARG 47 -4.432 -3.676 1.171
335 1HD ARG 47 2HD ARG 47 -2.506 -4.023 -1.140
336 2HD ARG 47 1HD ARG 47 -4.169 -3.474 -1.345
337 HE ARG 47 HE ARG 47 -3.549 -1.541 0.166
338 1HH1 ARG 47 1HH1 ARG 47 -1.291 -1.166 1.282
339 2HH1 ARG 47 2HH1 ARG 47 -0.039 -0.885 0.118
340 1HH2 ARG 47 1HH2 ARG 47 -1.900 -2.095 -2.559
341 2HH2 ARG 47 2HH2 ARG 47 -0.389 -1.408 -2.065
No H/Q in entry = 341
Start of MODEL 4
1 1H5* G 16 1H5* G 16 3.040 21.592 -3.881
2 2H5* G 16 2H5* G 16 1.611 22.515 -4.372
3 H4* G 16 H4* G 16 3.139 23.110 -1.856
4 H3* G 16 H3* G 16 0.926 21.099 -2.222
5 1H2* G 16 1H2* G 16 0.073 21.742 -0.075
6 2HO* G 16 2HO* G 16 1.453 22.396 1.384
7 H1* G 16 H1* G 16 0.289 24.474 -0.574
8 H8 G 16 H8 G 16 -0.708 23.055 -3.825
9 H1 G 16 H1 G 16 -5.510 23.033 0.455
10 1H2 G 16 H21 G 16 -3.018 23.782 2.758
11 2H2 G 16 H22 G 16 -4.706 23.417 2.477
12 H5T G 16 H5T G 16 3.591 23.317 -5.257
13 1H5* G 17 1H5* G 17 4.314 17.950 0.754
14 2H5* G 17 2H5* G 17 3.050 18.623 -0.290
15 H4* G 17 H4* G 17 3.539 19.500 2.552
16 H3* G 17 H3* G 17 1.687 17.355 1.542
17 1H2* G 17 1H2* G 17 0.118 18.021 3.256
18 2HO* G 17 2HO* G 17 1.111 18.740 5.026
19 H1* G 17 H1* G 17 0.281 20.705 2.577
20 H8 G 17 H8 G 17 0.712 19.448 -0.752
21 H1 G 17 H1 G 17 -5.196 18.122 1.404
22 1H2 G 17 H21 G 17 -3.895 18.894 4.526
23 2H2 G 17 H22 G 17 -5.282 18.390 3.588
24 1H5* C 18 1H5* C 18 1.890 15.299 6.043
25 2H5* C 18 2H5* C 18 1.217 15.807 4.481
26 H4* C 18 H4* C 18 0.219 16.846 7.125
27 H3* C 18 H3* C 18 -0.606 14.315 5.738
28 1H2* C 18 1H2* C 18 -2.905 14.811 6.246
29 2HO* C 18 2HO* C 18 -2.062 17.135 7.653
30 H1* C 18 H1* C 18 -2.789 17.479 5.468
31 1H4 C 18 H41 C 18 -2.856 14.283 -0.292
32 2H4 C 18 H42 C 18 -4.516 14.220 0.252
33 H5 C 18 H5 C 18 -1.051 15.130 1.082
34 H6 C 18 H6 C 18 -0.467 16.040 3.269
35 1H5* C 19 1H5* C 19 -3.139 14.198 8.693
36 2H5* C 19 2H5* C 19 -2.908 12.715 9.640
37 H4* C 19 H4* C 19 -5.190 12.844 8.999
38 H3* C 19 H3* C 19 -3.649 10.719 7.532
39 1H2* C 19 1H2* C 19 -5.650 10.127 6.363
40 2HO* C 19 2HO* C 19 -7.182 10.171 7.962
41 H1* C 19 H1* C 19 -6.533 12.779 5.944
42 1H4 C 19 H41 C 19 -2.177 11.630 1.124
43 2H4 C 19 H42 C 19 -3.683 10.962 0.536
44 H5 C 19 H5 C 19 -1.905 12.486 3.375
45 H6 C 19 H6 C 19 -3.018 12.863 5.512
46 1H5* A 20 1H5* A 20 -5.835 6.241 8.234
47 2H5* A 20 2H5* A 20 -4.945 7.095 6.957
48 H4* A 20 H4* A 20 -7.940 6.961 7.282
49 H3* A 20 H3* A 20 -6.090 5.429 5.487
50 1H2* A 20 1H2* A 20 -7.674 5.635 3.692
51 2HO* A 20 2HO* A 20 -9.448 6.924 5.513
52 H1* A 20 H1* A 20 -8.175 8.343 4.062
53 H8 A 20 H8 A 20 -4.710 8.597 4.849
54 1H6 A 20 H61 A 20 -2.638 8.066 0.477
55 2H6 A 20 H62 A 20 -3.226 7.484 -1.064
56 H2 A 20 H2 A 20 -7.528 6.343 -0.475
57 1H5* G 21 1H5* G 21 -9.592 3.776 4.698
58 2H5* G 21 2H5* G 21 -9.580 2.003 4.753
59 H4* G 21 H4* G 21 -10.360 2.812 2.606
60 H3* G 21 H3* G 21 -7.760 1.299 2.592
61 1H2* G 21 1H2* G 21 -7.701 1.550 0.201
62 2HO* G 21 2HO* G 21 -9.773 1.272 -0.468
63 H1* G 21 H1* G 21 -8.429 4.252 0.209
64 H8 G 21 H8 G 21 -6.204 3.848 3.141
65 H1 G 21 H1 G 21 -3.019 3.935 -2.444
66 1H2 G 21 H21 G 21 -6.154 3.510 -3.870
67 2H2 G 21 H22 G 21 -4.431 3.686 -4.116
68 1H5* A 22 1H5* A 22 -9.701 -2.189 -1.395
69 2H5* A 22 2H5* A 22 -8.065 -1.972 -0.744
70 H4* A 22 H4* A 22 -9.497 -0.315 -2.808
71 H3* A 22 H3* A 22 -7.103 -2.122 -2.940
72 1H2* A 22 1H2* A 22 -6.054 -0.620 -4.480
73 2HO* A 22 2HO* A 22 -8.562 0.735 -4.588
74 H1* A 22 H1* A 22 -6.800 1.747 -3.168
75 H8 A 22 H8 A 22 -5.903 -0.063 -0.221
76 1H6 A 22 H61 A 22 -1.052 0.104 -0.427
77 2H6 A 22 H62 A 22 0.083 0.473 -1.707
78 H2 A 22 H2 A 22 -2.337 1.331 -5.390
79 1H5* U 23 1H5* U 23 -8.172 -5.825 -6.037
80 2H5* U 23 2H5* U 23 -7.356 -4.964 -4.719
81 H4* U 23 H4* U 23 -7.973 -2.983 -6.558
82 H3* U 23 H3* U 23 -8.222 -5.089 -8.208
83 1H2* U 23 1H2* U 23 -6.069 -6.092 -7.764
84 2HO* U 23 2HO* U 23 -5.444 -5.941 -9.779
85 H1* U 23 H1* U 23 -4.821 -3.295 -7.812
86 H3 U 23 H3 U 23 -1.060 -5.955 -7.531
87 H5 U 23 H5 U 23 -2.909 -6.099 -3.756
88 H6 U 23 H6 U 23 -4.845 -5.061 -4.748
89 1H5* U 25 1H5* U 25 -11.091 -0.961 -7.224
90 2H5* U 25 2H5* U 25 -11.374 -1.519 -8.885
91 H4* U 25 H4* U 25 -10.083 0.185 -9.811
92 H3* U 25 H3* U 25 -8.300 0.082 -7.749
93 1H2* U 25 1H2* U 25 -9.686 1.319 -6.188
94 2HO* U 25 2HO* U 25 -8.871 3.436 -6.178
95 H1* U 25 H1* U 25 -10.435 3.054 -8.605
96 H3 U 25 H3 U 25 -12.953 5.907 -6.256
97 H5 U 25 H5 U 25 -13.709 2.235 -4.351
98 H6 U 25 H6 U 25 -12.124 1.214 -5.851
99 1H5* G 26 1H5* G 26 -6.160 -2.090 -10.767
100 2H5* G 26 2H5* G 26 -5.549 -1.418 -9.245
101 H4* G 26 H4* G 26 -4.712 -0.526 -11.998
102 H3* G 26 H3* G 26 -3.493 -2.617 -10.240
103 1H2* G 26 1H2* G 26 -1.297 -1.787 -10.749
104 2HO* G 26 2HO* G 26 -1.010 -0.975 -12.682
105 H1* G 26 H1* G 26 -1.889 0.881 -10.361
106 H8 G 26 H8 G 26 -4.098 -0.633 -7.878
107 H1 G 26 H1 G 26 2.070 -0.926 -6.113
108 1H2 G 26 H21 G 26 2.739 -0.111 -9.418
109 2H2 G 26 H22 G 26 3.374 -0.481 -7.829
110 1H5* A 27 1H5* A 27 -0.644 -5.781 -12.199
111 2H5* A 27 2H5* A 27 -0.859 -5.170 -10.547
112 H4* A 27 H4* A 27 1.208 -4.325 -12.569
113 H3* A 27 H3* A 27 1.379 -6.026 -10.114
114 1H2* A 27 1H2* A 27 3.498 -5.029 -9.556
115 2HO* A 27 2HO* A 27 4.314 -4.863 -11.711
116 H1* A 27 H1* A 27 2.670 -2.416 -9.912
117 H8 A 27 H8 A 27 -0.510 -3.710 -8.790
118 1H6 A 27 H61 A 27 0.244 -4.120 -4.008
119 2H6 A 27 H62 A 27 1.675 -4.035 -3.007
120 H2 A 27 H2 A 27 5.152 -3.324 -5.756
121 1H5* G 28 1H5* G 28 5.960 -8.944 -11.274
122 2H5* G 28 2H5* G 28 4.922 -8.825 -9.841
123 H4* G 28 H4* G 28 7.270 -7.155 -10.646
124 H3* G 28 H3* G 28 6.576 -8.771 -8.217
125 1H2* G 28 1H2* G 28 7.768 -7.198 -6.842
126 2HO* G 28 2HO* G 28 8.620 -6.082 -9.327
127 H1* G 28 H1* G 28 6.642 -4.932 -7.981
128 H8 G 28 H8 G 28 3.614 -6.663 -8.269
129 H1 G 28 H1 G 28 5.248 -6.349 -2.061
130 1H2 G 28 H21 G 28 8.421 -5.606 -3.258
131 2H2 G 28 H22 G 28 7.390 -5.864 -1.868
132 1H5* C 29 1H5* C 29 10.177 -7.951 -7.058
133 2H5* C 29 2H5* C 29 11.155 -9.428 -7.168
134 H4* C 29 H4* C 29 11.547 -8.528 -5.036
135 H3* C 29 H3* C 29 9.753 -10.932 -4.941
136 1H2* C 29 1H2* C 29 9.540 -10.686 -2.576
137 2HO* C 29 2HO* C 29 11.665 -8.791 -2.798
138 H1* C 29 H1* C 29 9.326 -7.875 -2.569
139 1H4 C 29 H41 C 29 3.226 -9.916 -3.976
140 2H4 C 29 H42 C 29 3.326 -9.951 -2.230
141 H5 C 29 H5 C 29 5.146 -9.499 -5.396
142 H6 C 29 H6 C 29 7.529 -8.979 -5.424
143 1H5* C 30 1H5* C 30 11.906 -11.913 -2.050
144 2H5* C 30 2H5* C 30 12.891 -13.371 -2.278
145 H4* C 30 H4* C 30 11.626 -13.531 -0.245
146 H3* C 30 H3* C 30 11.747 -15.611 -1.970
147 1H2* C 30 1H2* C 30 9.656 -15.173 -3.100
148 2HO* C 30 2HO* C 30 8.913 -16.642 -0.769
149 H1* C 30 H1* C 30 8.452 -14.491 -0.364
150 1H4 C 30 H41 C 30 4.575 -11.931 -5.107
151 2H4 C 30 H42 C 30 3.526 -12.684 -3.927
152 H5 C 30 H5 C 30 6.994 -11.973 -4.936
153 H6 C 30 H6 C 30 8.886 -12.754 -3.606
154 1H5* U 31 1H5* U 31 11.471 -17.945 -1.860
155 2H5* U 31 2H5* U 31 12.144 -19.038 -0.635
156 H4* U 31 H4* U 31 12.732 -19.739 -2.876
157 H3* U 31 H3* U 31 14.542 -19.720 -0.840
158 1H2* U 31 1H2* U 31 15.604 -17.637 -1.433
159 2HO* U 31 2HO* U 31 17.151 -19.433 -1.642
160 H1* U 31 H1* U 31 15.331 -18.499 -4.364
161 H3 U 31 H3 U 31 17.279 -14.800 -5.941
162 H5 U 31 H5 U 31 15.078 -13.350 -2.665
163 H6 U 31 H6 U 31 14.416 -15.620 -2.200
164 1H5* G 32 1H5* G 32 13.965 -20.948 0.436
165 2H5* G 32 2H5* G 32 14.894 -22.156 1.338
166 H4* G 32 H4* G 32 12.672 -23.341 -0.103
167 H3* G 32 H3* G 32 11.747 -20.946 0.644
168 1H2* G 32 1H2* G 32 12.538 -21.065 2.943
169 2HO* G 32 2HO* G 32 9.874 -21.659 2.561
170 H1* G 32 H1* G 32 11.438 -23.928 3.015
171 H8 G 32 H8 G 32 14.257 -21.578 4.239
172 H1 G 32 H1 G 32 12.851 -26.557 8.062
173 1H2 G 32 H21 G 32 10.636 -27.458 5.544
174 2H2 G 32 H22 G 32 11.318 -27.826 7.113
175 1H5* G 33 1H5* G 33 7.320 -20.692 -0.454
176 2H5* G 33 2H5* G 33 8.231 -21.174 0.991
177 H4* G 33 H4* G 33 5.764 -22.507 -0.119
178 H3* G 33 H3* G 33 5.617 -20.262 1.347
179 1H2* G 33 1H2* G 33 6.904 -21.030 3.239
180 2HO* G 33 2HO* G 33 4.965 -20.501 4.197
181 H1* G 33 H1* G 33 5.473 -23.730 3.051
182 H8 G 33 H8 G 33 9.110 -23.698 2.514
183 H1 G 33 H1 G 33 7.561 -24.496 8.704
184 1H2 G 33 H21 G 33 4.376 -23.544 7.703
185 2H2 G 33 H22 G 33 5.427 -24.043 9.009
186 1H5* G 34 1H5* G 34 2.413 -20.735 2.913
187 2H5* G 34 2H5* G 34 1.047 -19.683 2.493
188 H4* G 34 H4* G 34 2.342 -18.899 4.434
189 H3* G 34 H3* G 34 1.242 -17.255 2.616
190 1H2* G 34 1H2* G 34 3.174 -17.077 1.172
191 2HO* G 34 2HO* G 34 4.182 -15.075 1.698
192 H1* G 34 H1* G 34 4.913 -16.829 3.683
193 H8 G 34 H8 G 34 4.839 -16.893 0.014
194 H1 G 34 H1 G 34 10.329 -19.260 2.385
195 1H2 G 34 H21 G 34 8.635 -19.306 5.414
196 2H2 G 34 H22 G 34 10.119 -19.632 4.547
197 1H5* A 35 1H5* A 35 -1.919 -15.201 4.355
198 2H5* A 35 2H5* A 35 -1.794 -14.722 2.651
199 H4* A 35 H4* A 35 -0.349 -13.215 4.796
200 H3* A 35 H3* A 35 -2.982 -13.306 5.177
201 1H2* A 35 1H2* A 35 -3.648 -12.757 2.915
202 2HO* A 35 2HO* A 35 -3.263 -10.227 4.180
203 H1* A 35 H1* A 35 -1.524 -10.558 2.844
204 H8 A 35 H8 A 35 -1.406 -13.533 0.547
205 1H6 A 35 H61 A 35 -3.058 -11.396 -3.505
206 2H6 A 35 H62 A 35 -3.782 -9.836 -3.826
207 H2 A 35 H2 A 35 -3.995 -7.660 0.097
208 1H5* G 36 1H5* G 36 0.760 -10.261 6.666
209 2H5* G 36 2H5* G 36 0.616 -11.153 5.139
210 H4* G 36 H4* G 36 2.619 -11.726 7.322
211 H3* G 36 H3* G 36 2.895 -10.019 4.874
212 1H2* G 36 1H2* G 36 5.095 -10.918 4.502
213 2HO* G 36 2HO* G 36 6.141 -12.167 6.021
214 H1* G 36 H1* G 36 4.372 -13.571 4.855
215 H8 G 36 H8 G 36 1.379 -13.210 3.300
216 H1 G 36 H1 G 36 5.857 -11.150 -0.823
217 1H2 G 36 H21 G 36 7.909 -10.975 1.969
218 2H2 G 36 H22 G 36 7.739 -10.743 0.243
219 1H5* C 37 1H5* C 37 6.590 -9.610 5.553
220 2H5* C 37 2H5* C 37 6.726 -8.073 6.429
221 H4* C 37 H4* C 37 8.417 -8.070 4.801
222 H3* C 37 H3* C 37 6.131 -6.264 4.091
223 1H2* C 37 1H2* C 37 7.215 -5.704 2.025
224 2HO* C 37 2HO* C 37 9.347 -5.525 2.615
225 H1* C 37 H1* C 37 7.924 -8.311 1.347
226 1H4 C 37 H41 C 37 1.476 -8.184 0.022
227 2H4 C 37 H42 C 37 2.170 -7.190 -1.239
228 H5 C 37 H5 C 37 2.761 -9.017 1.900
229 H6 C 37 H6 C 37 4.968 -9.082 2.933
230 1H5* U 38 1H5* U 38 8.016 -1.554 3.382
231 2H5* U 38 2H5* U 38 6.610 -2.435 2.751
232 H4* U 38 H4* U 38 9.328 -2.132 1.487
233 H3* U 38 H3* U 38 6.643 -0.971 0.817
234 1H2* U 38 1H2* U 38 7.138 -1.219 -1.523
235 2HO* U 38 2HO* U 38 9.147 -1.213 -2.200
236 H1* U 38 H1* U 38 8.060 -3.824 -1.337
237 H3 U 38 H3 U 38 3.774 -3.675 -3.076
238 H5 U 38 H5 U 38 3.401 -4.345 1.061
239 H6 U 38 H6 U 38 5.742 -3.828 1.280
240 1H5* C 39 1H5* C 39 9.401 0.828 -1.738
241 2H5* C 39 2H5* C 39 9.030 2.545 -1.989
242 H4* C 39 H4* C 39 9.091 1.207 -4.067
243 H3* C 39 H3* C 39 6.567 2.678 -3.351
244 1H2* C 39 1H2* C 39 5.580 1.867 -5.370
245 2HO* C 39 2HO* C 39 8.105 0.779 -6.112
246 H1* C 39 H1* C 39 6.639 -0.744 -5.181
247 1H4 C 39 H41 C 39 1.266 -0.859 -1.377
248 2H4 C 39 H42 C 39 0.687 -1.198 -2.990
249 H5 C 39 H5 C 39 3.536 -0.173 -0.912
250 H6 C 39 H6 C 39 5.734 0.244 -1.884
251 1H5* U 40 1H5* U 40 5.660 6.513 -6.932
252 2H5* U 40 2H5* U 40 4.978 5.708 -5.505
253 H4* U 40 H4* U 40 5.207 4.639 -8.311
254 H3* U 40 H3* U 40 2.850 5.510 -6.668
255 1H2* U 40 1H2* U 40 1.558 3.712 -7.631
256 2HO* U 40 2HO* U 40 2.509 2.358 -9.249
257 H1* U 40 H1* U 40 3.468 1.763 -7.198
258 H3 U 40 H3 U 40 0.041 1.699 -4.027
259 H5 U 40 H5 U 40 3.383 3.563 -2.298
260 H6 U 40 H6 U 40 4.381 3.643 -4.487
261 1H5* C 41 1H5* C 41 1.095 4.983 -10.181
262 2H5* C 41 2H5* C 41 0.004 6.309 -10.629
263 H4* C 41 H4* C 41 -1.165 4.181 -10.488
264 H3* C 41 H3* C 41 -1.984 6.332 -8.559
265 1H2* C 41 1H2* C 41 -3.613 4.840 -7.623
266 2HO* C 41 2HO* C 41 -2.944 3.022 -9.720
267 H1* C 41 H1* C 41 -1.941 2.598 -7.543
268 1H4 C 41 H41 C 41 0.085 5.879 -2.247
269 2H4 C 41 H42 C 41 -1.504 5.308 -1.784
270 H5 C 41 H5 C 41 0.927 5.733 -4.513
271 H6 C 41 H6 C 41 0.439 4.965 -6.774
272 1H5* U 42 1H5* U 42 -5.610 4.695 -9.715
273 2H5* U 42 2H5* U 42 -6.666 6.024 -10.228
274 H4* U 42 H4* U 42 -7.707 4.634 -8.520
275 H3* U 42 H3* U 42 -7.175 7.508 -7.835
276 1H2* U 42 1H2* U 42 -8.086 7.150 -5.661
277 2HO* U 42 2HO* U 42 -9.198 4.843 -6.867
278 H1* U 42 H1* U 42 -7.002 4.551 -5.293
279 H3 U 42 H3 U 42 -5.216 7.374 -2.145
280 H5 U 42 H5 U 42 -2.803 7.769 -5.564
281 H6 U 42 H6 U 42 -4.453 6.513 -6.784
282 1H5* G 43 1H5* G 43 -11.719 9.482 -6.391
283 2H5* G 43 2H5* G 43 -10.026 9.606 -5.871
284 H4* G 43 H4* G 43 -12.168 7.835 -4.703
285 H3* G 43 H3* G 43 -10.966 10.405 -3.734
286 1H2* G 43 1H2* G 43 -10.979 9.554 -1.483
287 2HO* G 43 2HO* G 43 -12.711 8.342 -1.125
288 H1* G 43 H1* G 43 -9.870 7.095 -2.112
289 H8 G 43 H8 G 43 -7.999 8.874 -4.569
290 H1 G 43 H1 G 43 -6.311 10.821 1.320
291 1H2 G 43 H21 G 43 -9.262 9.302 2.331
292 2H2 G 43 H22 G 43 -7.832 10.200 2.787
293 1H5* G 44 1H5* G 44 -13.766 9.913 -0.980
294 2H5* G 44 2H5* G 44 -14.829 11.327 -0.846
295 H4* G 44 H4* G 44 -13.897 10.829 1.298
296 H3* G 44 H3* G 44 -12.898 13.372 0.051
297 1H2* G 44 1H2* G 44 -11.517 13.742 1.975
298 2HO* G 44 2HO* G 44 -12.982 13.114 3.591
299 H1* G 44 H1* G 44 -10.620 11.094 2.201
300 H8 G 44 H8 G 44 -10.641 11.654 -1.428
301 H1 G 44 H1 G 44 -5.791 14.701 1.491
302 1H2 G 44 H21 G 44 -7.527 14.010 4.414
303 2H2 G 44 H22 G 44 -6.121 14.737 3.668
304 1H5* C 45 1H5* C 45 -13.874 17.301 2.979
305 2H5* C 45 2H5* C 45 -12.636 16.919 1.766
306 H4* C 45 H4* C 45 -12.439 16.597 4.756
307 H3* C 45 H3* C 45 -11.253 18.611 2.878
308 1H2* C 45 1H2* C 45 -9.202 18.563 4.133
309 2HO* C 45 2HO* C 45 -9.463 18.278 6.222
310 H1* C 45 H1* C 45 -9.027 15.802 4.278
311 1H4 C 45 H41 C 45 -7.535 16.971 -2.031
312 2H4 C 45 H42 C 45 -6.110 17.493 -1.162
313 H5 C 45 H5 C 45 -9.584 16.311 -0.923
314 H6 C 45 H6 C 45 -10.676 16.008 1.237
315 1H5* C 46 1H5* C 46 -10.455 20.044 6.498
316 2H5* C 46 2H5* C 46 -10.787 21.765 6.775
317 H4* C 46 H4* C 46 -8.490 21.295 7.257
318 H3* C 46 H3* C 46 -8.938 23.006 4.830
319 1H2* C 46 1H2* C 46 -6.563 23.127 4.527
320 2HO* C 46 2HO* C 46 -5.567 23.328 6.412
321 H1* C 46 H1* C 46 -6.069 20.412 5.089
322 1H4 C 46 H41 C 46 -8.112 20.464 -1.181
323 2H4 C 46 H42 C 46 -6.408 20.854 -1.262
324 H5 C 46 H5 C 46 -9.327 20.291 0.913
325 H6 C 46 H6 C 46 -9.146 20.458 3.342
326 H3T C 46 H3T C 46 -8.082 24.507 6.308
327 1H ARG 47 3H ARG 47 0.631 -5.628 2.968
328 2H ARG 47 2H ARG 47 1.258 -5.659 1.390
329 3H ARG 47 1H ARG 47 1.063 -4.178 2.199
330 HA ARG 47 HA ARG 47 -1.318 -4.399 2.170
331 1HB ARG 47 2HB ARG 47 0.038 -3.525 0.149
332 2HB ARG 47 1HB ARG 47 -0.339 -5.072 -0.609
333 1HG ARG 47 2HG ARG 47 -2.722 -4.657 -0.409
334 2HG ARG 47 1HG ARG 47 -2.431 -3.191 0.531
335 1HD ARG 47 2HD ARG 47 -1.862 -1.962 -1.310
336 2HD ARG 47 1HD ARG 47 -1.074 -3.328 -2.103
337 HE ARG 47 HE ARG 47 -3.953 -3.664 -1.988
338 1HH1 ARG 47 1HH2 ARG 47 -1.358 -3.584 -4.046
339 2HH1 ARG 47 2HH2 ARG 47 -2.181 -2.834 -5.369
340 1HH2 ARG 47 1HH1 ARG 47 -5.012 -2.058 -3.514
341 2HH2 ARG 47 2HH1 ARG 47 -4.247 -1.948 -5.064
No H/Q in entry = 341
Start of MODEL 5
1 1H5* G 16 1H5* G 16 2.213 24.180 -4.242
2 2H5* G 16 2H5* G 16 0.560 23.545 -4.233
3 H4* G 16 H4* G 16 2.066 24.813 -1.957
4 H3* G 16 H3* G 16 1.230 21.983 -2.505
5 1H2* G 16 1H2* G 16 0.737 21.688 -0.177
6 2HO* G 16 2HO* G 16 2.345 22.709 0.900
7 H1* G 16 H1* G 16 -0.585 24.124 0.162
8 H8 G 16 H8 G 16 -1.239 22.543 -3.229
9 H1 G 16 H1 G 16 -5.155 20.561 1.471
10 1H2 G 16 H21 G 16 -3.009 22.307 3.568
11 2H2 G 16 H22 G 16 -4.443 21.318 3.414
12 H5T G 16 H5T G 16 1.418 26.240 -4.021
13 1H5* G 17 1H5* G 17 4.475 19.634 1.305
14 2H5* G 17 2H5* G 17 3.064 19.096 0.374
15 H4* G 17 H4* G 17 3.162 20.615 2.960
16 H3* G 17 H3* G 17 2.075 17.936 2.169
17 1H2* G 17 1H2* G 17 0.237 18.225 3.681
18 2HO* G 17 2HO* G 17 1.511 19.202 5.375
19 H1* G 17 H1* G 17 -0.313 20.873 2.993
20 H8 G 17 H8 G 17 0.621 19.440 -0.247
21 H1 G 17 H1 G 17 -5.183 17.476 1.698
22 1H2 G 17 H21 G 17 -4.226 18.729 4.790
23 2H2 G 17 H22 G 17 -5.457 17.932 3.835
24 1H5* C 18 1H5* C 18 1.780 14.736 5.822
25 2H5* C 18 2H5* C 18 0.981 14.889 4.246
26 H4* C 18 H4* C 18 -0.030 15.774 6.938
27 H3* C 18 H3* C 18 -0.891 13.629 5.024
28 1H2* C 18 1H2* C 18 -3.186 14.000 5.673
29 2HO* C 18 2HO* C 18 -3.712 14.994 7.476
30 H1* C 18 H1* C 18 -3.057 16.711 5.242
31 1H4 C 18 H41 C 18 -2.499 14.286 -0.867
32 2H4 C 18 H42 C 18 -4.161 13.945 -0.441
33 H5 C 18 H5 C 18 -0.886 15.165 0.717
34 H6 C 18 H6 C 18 -0.542 15.869 3.027
35 1H5* C 19 1H5* C 19 -2.649 11.230 9.428
36 2H5* C 19 2H5* C 19 -2.331 11.431 7.694
37 H4* C 19 H4* C 19 -4.878 12.076 9.173
38 H3* C 19 H3* C 19 -4.149 9.811 7.340
39 1H2* C 19 1H2* C 19 -6.357 9.901 6.398
40 2HO* C 19 2HO* C 19 -8.017 10.954 7.361
41 H1* C 19 H1* C 19 -6.440 12.678 6.150
42 1H4 C 19 H41 C 19 -2.594 10.843 1.126
43 2H4 C 19 H42 C 19 -4.227 10.575 0.556
44 H5 C 19 H5 C 19 -2.080 11.448 3.418
45 H6 C 19 H6 C 19 -3.028 11.923 5.615
46 1H5* A 20 1H5* A 20 -7.850 8.547 8.685
47 2H5* A 20 2H5* A 20 -7.761 6.813 9.055
48 H4* A 20 H4* A 20 -9.437 7.299 7.357
49 H3* A 20 H3* A 20 -7.111 5.579 6.550
50 1H2* A 20 1H2* A 20 -8.003 5.433 4.343
51 2HO* A 20 2HO* A 20 -10.123 5.090 4.484
52 H1* A 20 H1* A 20 -8.913 8.113 4.197
53 H8 A 20 H8 A 20 -5.487 8.260 5.596
54 1H6 A 20 H61 A 20 -2.950 8.173 1.442
55 2H6 A 20 H62 A 20 -3.374 7.792 -0.212
56 H2 A 20 H2 A 20 -7.745 6.764 -0.233
57 1H5* G 21 1H5* G 21 -7.416 1.243 5.594
58 2H5* G 21 2H5* G 21 -6.104 2.131 4.797
59 H4* G 21 H4* G 21 -8.887 1.595 3.882
60 H3* G 21 H3* G 21 -6.157 1.361 2.659
61 1H2* G 21 1H2* G 21 -7.149 1.683 0.472
62 2HO* G 21 2HO* G 21 -9.176 0.968 0.361
63 H1* G 21 H1* G 21 -8.373 4.009 1.212
64 H8 G 21 H8 G 21 -5.722 4.272 3.619
65 H1 G 21 H1 G 21 -3.397 4.737 -2.356
66 1H2 G 21 H21 G 21 -6.463 3.417 -3.306
67 2H2 G 21 H22 G 21 -4.891 4.002 -3.801
68 1H5* A 22 1H5* A 22 -8.227 -2.637 -0.046
69 2H5* A 22 2H5* A 22 -7.003 -1.483 0.519
70 H4* A 22 H4* A 22 -8.875 -0.954 -1.777
71 H3* A 22 H3* A 22 -6.197 -2.308 -1.829
72 1H2* A 22 1H2* A 22 -5.562 -1.053 -3.763
73 2HO* A 22 2HO* A 22 -7.644 -1.136 -4.803
74 H1* A 22 H1* A 22 -6.463 1.399 -2.814
75 H8 A 22 H8 A 22 -5.327 0.237 0.366
76 1H6 A 22 H61 A 22 -0.514 0.729 -0.076
77 2H6 A 22 H62 A 22 0.552 0.935 -1.448
78 H2 A 22 H2 A 22 -2.039 0.950 -5.117
79 1H5* U 23 1H5* U 23 -8.998 -5.536 -5.438
80 2H5* U 23 2H5* U 23 -7.890 -5.034 -4.147
81 H4* U 23 H4* U 23 -8.416 -2.893 -6.033
82 H3* U 23 H3* U 23 -8.398 -5.132 -7.521
83 1H2* U 23 1H2* U 23 -6.315 -6.039 -6.707
84 2HO* U 23 2HO* U 23 -6.204 -5.427 -9.062
85 H1* U 23 H1* U 23 -5.106 -3.227 -6.794
86 H3 U 23 H3 U 23 -1.377 -5.687 -5.710
87 H5 U 23 H5 U 23 -3.889 -5.868 -2.345
88 H6 U 23 H6 U 23 -5.624 -4.864 -3.677
89 1H5* U 25 1H5* U 25 -11.125 -0.555 -7.325
90 2H5* U 25 2H5* U 25 -10.964 -0.971 -9.043
91 H4* U 25 H4* U 25 -8.804 0.160 -9.115
92 H3* U 25 H3* U 25 -8.565 0.008 -6.401
93 1H2* U 25 1H2* U 25 -10.270 1.655 -5.920
94 2HO* U 25 2HO* U 25 -7.865 3.106 -6.423
95 H1* U 25 H1* U 25 -9.151 3.169 -8.344
96 H3 U 25 H3 U 25 -12.275 6.332 -8.855
97 H5 U 25 H5 U 25 -13.898 3.902 -5.833
98 H6 U 25 H6 U 25 -12.032 2.410 -6.130
99 1H5* G 26 1H5* G 26 -6.423 -2.177 -10.155
100 2H5* G 26 2H5* G 26 -5.475 -2.243 -8.658
101 H4* G 26 H4* G 26 -4.730 -1.181 -11.348
102 H3* G 26 H3* G 26 -3.542 -3.208 -9.485
103 1H2* G 26 1H2* G 26 -1.342 -2.591 -10.236
104 2HO* G 26 2HO* G 26 -1.007 -1.295 -12.007
105 H1* G 26 H1* G 26 -1.726 0.133 -10.011
106 H8 G 26 H8 G 26 -3.804 -1.399 -7.313
107 H1 G 26 H1 G 26 2.458 -1.133 -5.895
108 1H2 G 26 H21 G 26 2.867 -0.376 -9.256
109 2H2 G 26 H22 G 26 3.622 -0.648 -7.701
110 1H5* A 27 1H5* A 27 -0.499 -6.261 -12.350
111 2H5* A 27 2H5* A 27 -0.714 -5.915 -10.622
112 H4* A 27 H4* A 27 1.018 -4.447 -12.602
113 H3* A 27 H3* A 27 1.671 -6.298 -10.335
114 1H2* A 27 1H2* A 27 3.569 -4.932 -9.775
115 2HO* A 27 2HO* A 27 4.506 -3.682 -11.222
116 H1* A 27 H1* A 27 2.223 -2.512 -9.906
117 H8 A 27 H8 A 27 -0.524 -4.447 -8.599
118 1H6 A 27 H61 A 27 0.776 -4.921 -3.934
119 2H6 A 27 H62 A 27 2.279 -4.660 -3.078
120 H2 A 27 H2 A 27 5.291 -3.272 -6.107
121 1H5* G 28 1H5* G 28 5.239 -5.550 -11.969
122 2H5* G 28 2H5* G 28 6.199 -7.018 -12.232
123 H4* G 28 H4* G 28 7.371 -5.392 -10.847
124 H3* G 28 H3* G 28 6.703 -8.052 -9.633
125 1H2* G 28 1H2* G 28 7.679 -7.357 -7.563
126 2HO* G 28 2HO* G 28 9.534 -6.340 -8.361
127 H1* G 28 H1* G 28 6.642 -4.744 -7.586
128 H8 G 28 H8 G 28 3.845 -6.819 -8.774
129 H1 G 28 H1 G 28 4.818 -7.384 -2.446
130 1H2 G 28 H21 G 28 7.841 -5.807 -3.087
131 2H2 G 28 H22 G 28 6.771 -6.524 -1.903
132 1H5* C 29 1H5* C 29 11.409 -9.875 -8.097
133 2H5* C 29 2H5* C 29 9.765 -10.443 -7.739
134 H4* C 29 H4* C 29 11.487 -8.508 -6.236
135 H3* C 29 H3* C 29 10.153 -11.100 -5.548
136 1H2* C 29 1H2* C 29 9.742 -10.321 -3.322
137 2HO* C 29 2HO* C 29 11.396 -8.090 -3.995
138 H1* C 29 H1* C 29 8.920 -7.740 -4.042
139 1H4 C 29 H41 C 29 3.599 -11.407 -5.299
140 2H4 C 29 H42 C 29 3.604 -11.247 -3.558
141 H5 C 29 H5 C 29 5.429 -10.648 -6.698
142 H6 C 29 H6 C 29 7.620 -9.576 -6.706
143 1H5* C 30 1H5* C 30 13.361 -12.591 -1.570
144 2H5* C 30 2H5* C 30 11.913 -13.515 -2.013
145 H4* C 30 H4* C 30 12.212 -11.280 -0.037
146 H3* C 30 H3* C 30 12.295 -13.899 0.530
147 1H2* C 30 1H2* C 30 10.168 -14.472 -0.480
148 2HO* C 30 2HO* C 30 8.688 -14.673 1.265
149 H1* C 30 H1* C 30 9.001 -11.954 0.814
150 1H4 C 30 H41 C 30 4.912 -13.535 -4.133
151 2H4 C 30 H42 C 30 4.016 -13.849 -2.664
152 H5 C 30 H5 C 30 7.252 -12.899 -4.140
153 H6 C 30 H6 C 30 9.197 -12.439 -2.740
154 1H5* U 31 1H5* U 31 14.178 -15.346 4.433
155 2H5* U 31 2H5* U 31 14.548 -14.838 2.774
156 H4* U 31 H4* U 31 12.218 -16.553 3.621
157 H3* U 31 H3* U 31 14.744 -17.562 3.476
158 1H2* U 31 1H2* U 31 15.133 -16.969 1.162
159 2HO* U 31 2HO* U 31 14.986 -18.863 0.045
160 H1* U 31 H1* U 31 12.223 -17.793 0.643
161 H3 U 31 H3 U 31 12.025 -16.625 -3.648
162 H5 U 31 H5 U 31 15.221 -14.289 -2.230
163 H6 U 31 H6 U 31 14.841 -15.227 -0.043
164 1H5* G 32 1H5* G 32 13.609 -22.508 5.080
165 2H5* G 32 2H5* G 32 14.700 -21.135 4.812
166 H4* G 32 H4* G 32 14.304 -21.113 2.509
167 H3* G 32 H3* G 32 11.728 -21.698 2.731
168 1H2* G 32 1H2* G 32 12.019 -23.945 3.617
169 2HO* G 32 2HO* G 32 11.791 -25.356 1.669
170 H1* G 32 H1* G 32 14.102 -24.455 1.435
171 H8 G 32 H8 G 32 15.092 -24.605 5.021
172 H1 G 32 H1 G 32 13.425 -30.325 2.596
173 1H2 G 32 H21 G 32 12.226 -28.483 -0.091
174 2H2 G 32 H22 G 32 12.464 -30.059 0.632
175 1H5* G 33 1H5* G 33 9.207 -21.198 1.341
176 2H5* G 33 2H5* G 33 9.902 -22.819 1.146
177 H4* G 33 H4* G 33 7.970 -21.536 -0.775
178 H3* G 33 H3* G 33 7.085 -22.304 1.645
179 1H2* G 33 1H2* G 33 7.927 -24.564 1.589
180 2HO* G 33 2HO* G 33 6.120 -25.890 0.747
181 H1* G 33 H1* G 33 7.047 -24.765 -1.336
182 H8 G 33 H8 G 33 10.651 -25.069 -0.525
183 H1 G 33 H1 G 33 7.627 -30.744 -0.657
184 1H2 G 33 H21 G 33 4.723 -28.843 -0.692
185 2H2 G 33 H22 G 33 5.446 -30.435 -0.695
186 1H5* G 34 1H5* G 34 5.522 -21.453 2.684
187 2H5* G 34 2H5* G 34 3.811 -21.794 3.003
188 H4* G 34 H4* G 34 4.494 -19.982 4.379
189 H3* G 34 H3* G 34 2.234 -19.740 2.934
190 1H2* G 34 1H2* G 34 3.214 -18.559 1.059
191 2HO* G 34 2HO* G 34 2.874 -16.331 2.760
192 H1* G 34 H1* G 34 4.822 -16.912 3.083
193 H8 G 34 H8 G 34 3.894 -16.651 -0.226
194 H1 G 34 H1 G 34 10.318 -16.775 0.019
195 1H2 G 34 H21 G 34 9.857 -18.017 3.227
196 2H2 G 34 H22 G 34 10.983 -17.532 1.981
197 1H5* A 35 1H5* A 35 2.075 -15.697 4.391
198 2H5* A 35 2H5* A 35 0.727 -15.518 5.530
199 H4* A 35 H4* A 35 0.829 -13.763 3.802
200 H3* A 35 H3* A 35 -1.459 -14.734 4.800
201 1H2* A 35 1H2* A 35 -1.778 -16.483 3.151
202 2HO* A 35 2HO* A 35 -2.978 -14.095 2.170
203 H1* A 35 H1* A 35 -0.955 -14.470 0.993
204 H8 A 35 H8 A 35 0.204 -18.016 2.026
205 1H6 A 35 H61 A 35 -0.599 -20.177 -2.256
206 2H6 A 35 H62 A 35 -1.284 -19.626 -3.767
207 H2 A 35 H2 A 35 -2.413 -15.315 -3.191
208 1H5* G 36 1H5* G 36 0.664 -13.299 6.166
209 2H5* G 36 2H5* G 36 0.470 -11.699 6.906
210 H4* G 36 H4* G 36 2.799 -12.281 6.784
211 H3* G 36 H3* G 36 1.943 -9.993 5.036
212 1H2* G 36 1H2* G 36 4.202 -9.774 4.266
213 2HO* G 36 2HO* G 36 5.358 -10.044 6.152
214 H1* G 36 H1* G 36 4.678 -12.530 3.972
215 H8 G 36 H8 G 36 1.247 -12.134 2.722
216 H1 G 36 H1 G 36 5.618 -9.822 -1.383
217 1H2 G 36 H21 G 36 7.827 -10.137 1.274
218 2H2 G 36 H22 G 36 7.582 -9.683 -0.398
219 1H5* C 37 1H5* C 37 4.879 -5.953 6.363
220 2H5* C 37 2H5* C 37 3.940 -6.410 4.927
221 H4* C 37 H4* C 37 6.838 -6.982 5.514
222 H3* C 37 H3* C 37 5.490 -5.147 3.562
223 1H2* C 37 1H2* C 37 7.178 -5.671 1.927
224 2HO* C 37 2HO* C 37 8.767 -5.953 3.892
225 H1* C 37 H1* C 37 7.066 -8.413 2.287
226 1H4 C 37 H41 C 37 1.421 -7.238 -0.886
227 2H4 C 37 H42 C 37 2.636 -6.921 -2.102
228 H5 C 37 H5 C 37 1.960 -7.654 1.441
229 H6 C 37 H6 C 37 3.771 -7.847 3.063
230 1H5* U 38 1H5* U 38 9.278 -4.406 2.714
231 2H5* U 38 2H5* U 38 9.614 -2.678 2.921
232 H4* U 38 H4* U 38 10.291 -3.430 0.729
233 H3* U 38 H3* U 38 8.003 -1.478 0.792
234 1H2* U 38 1H2* U 38 7.970 -1.527 -1.603
235 2HO* U 38 2HO* U 38 10.113 -1.472 -2.144
236 H1* U 38 H1* U 38 8.364 -4.318 -1.822
237 H3 U 38 H3 U 38 4.163 -3.251 -3.339
238 H5 U 38 H5 U 38 3.791 -3.803 0.812
239 H6 U 38 H6 U 38 6.195 -3.873 0.945
240 1H5* C 39 1H5* C 39 9.400 2.535 -2.122
241 2H5* C 39 2H5* C 39 7.912 1.690 -1.650
242 H4* C 39 H4* C 39 9.642 1.153 -4.060
243 H3* C 39 H3* C 39 6.982 2.509 -3.772
244 1H2* C 39 1H2* C 39 6.239 1.462 -5.803
245 2HO* C 39 2HO* C 39 8.242 1.639 -6.950
246 H1* C 39 H1* C 39 7.131 -1.079 -5.155
247 1H4 C 39 H41 C 39 1.888 -0.352 -1.228
248 2H4 C 39 H42 C 39 1.202 -0.650 -2.808
249 H5 C 39 H5 C 39 4.257 0.014 -0.869
250 H6 C 39 H6 C 39 6.443 0.131 -1.947
251 1H5* U 40 1H5* U 40 5.980 5.680 -7.716
252 2H5* U 40 2H5* U 40 5.306 5.294 -6.120
253 H4* U 40 H4* U 40 5.109 3.746 -8.684
254 H3* U 40 H3* U 40 3.086 5.056 -6.899
255 1H2* U 40 1H2* U 40 1.534 3.282 -7.385
256 2HO* U 40 2HO* U 40 2.097 1.644 -8.916
257 H1* U 40 H1* U 40 3.341 1.222 -6.976
258 H3 U 40 H3 U 40 0.373 1.892 -3.423
259 H5 U 40 H5 U 40 4.071 3.599 -2.387
260 H6 U 40 H6 U 40 4.763 3.312 -4.676
261 1H5* C 41 1H5* C 41 0.773 4.064 -9.874
262 2H5* C 41 2H5* C 41 -0.212 5.413 -10.471
263 H4* C 41 H4* C 41 -1.631 3.600 -9.795
264 H3* C 41 H3* C 41 -1.798 6.052 -8.059
265 1H2* C 41 1H2* C 41 -3.483 4.939 -6.755
266 2HO* C 41 2HO* C 41 -3.382 2.782 -8.616
267 H1* C 41 H1* C 41 -2.142 2.478 -6.643
268 1H4 C 41 H41 C 41 0.935 6.084 -2.078
269 2H4 C 41 H42 C 41 -0.563 5.606 -1.310
270 H5 C 41 H5 C 41 1.395 5.695 -4.427
271 H6 C 41 H6 C 41 0.524 4.744 -6.496
272 1H5* U 42 1H5* U 42 -5.714 4.689 -9.026
273 2H5* U 42 2H5* U 42 -6.673 6.063 -9.609
274 H4* U 42 H4* U 42 -7.865 4.758 -7.936
275 H3* U 42 H3* U 42 -7.205 7.604 -7.215
276 1H2* U 42 1H2* U 42 -8.367 7.274 -5.143
277 2HO* U 42 2HO* U 42 -9.484 5.136 -6.555
278 H1* U 42 H1* U 42 -7.312 4.704 -4.658
279 H3 U 42 H3 U 42 -5.693 7.721 -1.574
280 H5 U 42 H5 U 42 -2.989 7.729 -4.792
281 H6 U 42 H6 U 42 -4.598 6.458 -6.052
282 1H5* G 43 1H5* G 43 -11.274 6.850 -6.289
283 2H5* G 43 2H5* G 43 -12.260 8.243 -6.776
284 H4* G 43 H4* G 43 -12.671 7.689 -4.470
285 H3* G 43 H3* G 43 -11.279 10.316 -4.925
286 1H2* G 43 1H2* G 43 -11.307 10.674 -2.558
287 2HO* G 43 2HO* G 43 -13.023 8.396 -2.414
288 H1* G 43 H1* G 43 -10.660 8.007 -1.869
289 H8 G 43 H8 G 43 -8.619 9.281 -4.780
290 H1 G 43 H1 G 43 -6.264 10.845 0.996
291 1H2 G 43 H21 G 43 -9.311 9.698 2.199
292 2H2 G 43 H22 G 43 -7.746 10.388 2.562
293 1H5* G 44 1H5* G 44 -14.658 13.743 -2.491
294 2H5* G 44 2H5* G 44 -12.929 13.665 -2.883
295 H4* G 44 H4* G 44 -14.345 12.681 -0.422
296 H3* G 44 H3* G 44 -12.335 14.853 -0.901
297 1H2* G 44 1H2* G 44 -11.303 14.350 1.215
298 2HO* G 44 2HO* G 44 -13.339 12.400 1.641
299 H1* G 44 H1* G 44 -11.198 11.615 0.825
300 H8 G 44 H8 G 44 -10.739 12.622 -2.625
301 H1 G 44 H1 G 44 -5.611 14.127 0.946
302 1H2 G 44 H21 G 44 -7.725 13.590 3.645
303 2H2 G 44 H22 G 44 -6.127 14.031 3.085
304 1H5* C 45 1H5* C 45 -13.372 15.399 2.826
305 2H5* C 45 2H5* C 45 -13.896 17.041 3.248
306 H4* C 45 H4* C 45 -12.153 16.423 4.730
307 H3* C 45 H3* C 45 -11.283 18.462 2.697
308 1H2* C 45 1H2* C 45 -9.126 18.490 3.745
309 2HO* C 45 2HO* C 45 -10.183 16.748 5.741
310 H1* C 45 H1* C 45 -8.938 15.700 4.013
311 1H4 C 45 H41 C 45 -7.424 16.850 -2.306
312 2H4 C 45 H42 C 45 -5.925 17.069 -1.431
313 H5 C 45 H5 C 45 -9.550 16.486 -1.202
314 H6 C 45 H6 C 45 -10.665 16.275 0.955
315 1H5* C 46 1H5* C 46 -12.216 20.569 6.503
316 2H5* C 46 2H5* C 46 -12.610 22.296 6.420
317 H4* C 46 H4* C 46 -10.331 22.031 7.080
318 H3* C 46 H3* C 46 -10.667 23.165 4.318
319 1H2* C 46 1H2* C 46 -8.286 23.320 4.160
320 2HO* C 46 2HO* C 46 -6.956 23.098 5.977
321 H1* C 46 H1* C 46 -7.762 20.848 5.462
322 1H4 C 46 H41 C 46 -8.909 19.593 -0.940
323 2H4 C 46 H42 C 46 -7.191 19.384 -0.687
324 H5 C 46 H5 C 46 -10.416 20.336 0.805
325 H6 C 46 H6 C 46 -10.571 21.069 3.130
326 H3T C 46 H3T C 46 -9.812 24.249 6.770
327 1H ARG 47 3H ARG 47 -0.365 -7.218 1.530
328 2H ARG 47 2H ARG 47 -0.430 -5.841 2.523
329 3H ARG 47 1H ARG 47 -1.832 -6.760 2.249
330 HA ARG 47 HA ARG 47 -1.878 -6.140 -0.055
331 1HB ARG 47 2HB ARG 47 -2.376 -4.446 2.097
332 2HB ARG 47 1HB ARG 47 -1.394 -3.457 1.017
333 1HG ARG 47 2HG ARG 47 -3.179 -4.768 -0.690
334 2HG ARG 47 1HG ARG 47 -4.158 -4.334 0.712
335 1HD ARG 47 2HD ARG 47 -4.197 -2.497 -0.887
336 2HD ARG 47 1HD ARG 47 -3.295 -1.999 0.542
337 HE ARG 47 HE ARG 47 -1.324 -1.924 -0.774
338 1HH1 ARG 47 1HH2 ARG 47 -3.920 -1.946 -2.805
339 2HH1 ARG 47 2HH2 ARG 47 -3.121 -2.674 -4.157
340 1HH2 ARG 47 1HH1 ARG 47 -0.276 -3.529 -2.359
341 2HH2 ARG 47 2HH1 ARG 47 -1.055 -3.568 -3.905
No H/Q in entry = 341
Start of MODEL 6
1 1H5* G 16 1H5* G 16 -1.384 25.317 -4.613
2 2H5* G 16 2H5* G 16 -1.283 27.084 -4.533
3 H4* G 16 H4* G 16 -0.170 26.891 -2.344
4 H3* G 16 H3* G 16 -0.509 23.940 -2.751
5 1H2* G 16 1H2* G 16 -1.118 23.690 -0.444
6 2HO* G 16 2HO* G 16 0.004 24.981 0.831
7 H1* G 16 H1* G 16 -2.857 25.863 -0.356
8 H8 G 16 H8 G 16 -3.234 24.393 -3.756
9 H1 G 16 H1 G 16 -6.342 21.089 0.801
10 1H2 G 16 H21 G 16 -4.533 23.051 3.018
11 2H2 G 16 H22 G 16 -5.713 21.780 2.796
12 H5T G 16 H5T G 16 0.892 25.252 -4.493
13 1H5* G 17 1H5* G 17 2.317 21.315 0.376
14 2H5* G 17 2H5* G 17 0.783 21.134 -0.498
15 H4* G 17 H4* G 17 1.153 22.125 2.322
16 H3* G 17 H3* G 17 0.261 19.482 1.234
17 1H2* G 17 1H2* G 17 -1.414 19.303 2.945
18 2HO* G 17 2HO* G 17 -0.677 20.178 4.787
19 H1* G 17 H1* G 17 -2.433 21.828 2.537
20 H8 G 17 H8 G 17 -1.461 21.289 -0.881
21 H1 G 17 H1 G 17 -6.201 17.282 0.800
22 1H2 G 17 H21 G 17 -5.391 18.192 4.047
23 2H2 G 17 H22 G 17 -6.408 17.239 2.990
24 1H5* C 18 1H5* C 18 1.941 17.644 5.824
25 2H5* C 18 2H5* C 18 1.089 17.638 4.266
26 H4* C 18 H4* C 18 -0.179 17.839 6.997
27 H3* C 18 H3* C 18 0.178 15.482 5.173
28 1H2* C 18 1H2* C 18 -2.029 14.743 5.712
29 2HO* C 18 2HO* C 18 -1.996 15.101 7.944
30 H1* C 18 H1* C 18 -3.229 17.295 5.671
31 1H4 C 18 H41 C 18 -3.062 15.510 -0.666
32 2H4 C 18 H42 C 18 -4.522 14.785 -0.030
33 H5 C 18 H5 C 18 -1.431 16.632 0.732
34 H6 C 18 H6 C 18 -0.868 17.273 3.018
35 1H5* C 19 1H5* C 19 -0.579 11.215 7.737
36 2H5* C 19 2H5* C 19 -0.722 11.785 6.063
37 H4* C 19 H4* C 19 -2.857 11.647 8.171
38 H3* C 19 H3* C 19 -2.377 10.133 5.637
39 1H2* C 19 1H2* C 19 -4.722 10.098 5.149
40 2HO* C 19 2HO* C 19 -5.847 9.895 6.987
41 H1* C 19 H1* C 19 -5.112 12.791 5.607
42 1H4 C 19 H41 C 19 -1.638 12.791 0.004
43 2H4 C 19 H42 C 19 -3.227 12.251 -0.487
44 H5 C 19 H5 C 19 -1.011 13.100 2.325
45 H6 C 19 H6 C 19 -1.776 12.946 4.634
46 1H5* A 20 1H5* A 20 -5.171 6.319 8.233
47 2H5* A 20 2H5* A 20 -4.169 7.079 6.981
48 H4* A 20 H4* A 20 -7.183 7.047 7.108
49 H3* A 20 H3* A 20 -5.261 5.413 5.479
50 1H2* A 20 1H2* A 20 -6.749 5.584 3.602
51 2HO* A 20 2HO* A 20 -8.591 6.964 5.280
52 H1* A 20 H1* A 20 -7.228 8.311 3.869
53 H8 A 20 H8 A 20 -3.708 8.198 4.819
54 1H6 A 20 H61 A 20 -1.622 7.893 0.432
55 2H6 A 20 H62 A 20 -2.239 7.534 -1.165
56 H2 A 20 H2 A 20 -6.645 6.784 -0.724
57 1H5* G 21 1H5* G 21 -9.000 3.740 4.718
58 2H5* G 21 2H5* G 21 -8.881 1.979 4.535
59 H4* G 21 H4* G 21 -9.762 3.130 2.541
60 H3* G 21 H3* G 21 -7.226 1.533 2.254
61 1H2* G 21 1H2* G 21 -7.286 2.047 -0.102
62 2HO* G 21 2HO* G 21 -9.845 3.181 0.463
63 H1* G 21 H1* G 21 -7.808 4.759 0.274
64 H8 G 21 H8 G 21 -5.553 3.961 3.068
65 H1 G 21 H1 G 21 -2.492 4.115 -2.582
66 1H2 G 21 H21 G 21 -5.678 3.988 -3.949
67 2H2 G 21 H22 G 21 -3.951 4.047 -4.228
68 1H5* A 22 1H5* A 22 -9.794 0.620 -0.947
69 2H5* A 22 2H5* A 22 -9.648 -1.087 -1.400
70 H4* A 22 H4* A 22 -9.159 0.580 -3.212
71 H3* A 22 H3* A 22 -7.204 -1.585 -2.506
72 1H2* A 22 1H2* A 22 -5.666 -0.728 -4.111
73 2HO* A 22 2HO* A 22 -6.549 1.151 -5.450
74 H1* A 22 H1* A 22 -6.198 2.015 -3.637
75 H8 A 22 H8 A 22 -5.814 0.465 -0.294
76 1H6 A 22 H61 A 22 -0.962 0.642 0.086
77 2H6 A 22 H62 A 22 0.318 0.949 -1.069
78 H2 A 22 H2 A 22 -1.643 1.615 -5.049
79 1H5* U 23 1H5* U 23 -8.825 -5.480 -5.572
80 2H5* U 23 2H5* U 23 -7.853 -4.793 -4.256
81 H4* U 23 H4* U 23 -8.259 -2.892 -6.402
82 H3* U 23 H3* U 23 -8.088 -5.262 -7.653
83 1H2* U 23 1H2* U 23 -6.082 -6.035 -6.529
84 2HO* U 23 2HO* U 23 -4.306 -5.501 -8.009
85 H1* U 23 H1* U 23 -4.919 -3.224 -6.897
86 H3 U 23 H3 U 23 -1.082 -4.476 -4.957
87 H5 U 23 H5 U 23 -4.005 -6.009 -2.357
88 H6 U 23 H6 U 23 -5.677 -5.321 -3.952
89 1H5* U 25 1H5* U 25 -10.479 -1.134 -7.774
90 2H5* U 25 2H5* U 25 -10.537 -1.048 -9.546
91 H4* U 25 H4* U 25 -9.302 0.973 -9.577
92 H3* U 25 H3* U 25 -7.973 0.301 -7.293
93 1H2* U 25 1H2* U 25 -9.819 0.772 -5.795
94 2HO* U 25 2HO* U 25 -8.041 2.222 -5.290
95 H1* U 25 H1* U 25 -10.383 3.172 -7.621
96 H3 U 25 H3 U 25 -13.383 4.626 -4.563
97 H5 U 25 H5 U 25 -14.622 0.701 -5.429
98 H6 U 25 H6 U 25 -12.612 0.432 -6.731
99 1H5* G 26 1H5* G 26 -6.237 -1.489 -9.783
100 2H5* G 26 2H5* G 26 -5.694 -0.866 -8.215
101 H4* G 26 H4* G 26 -4.412 -0.173 -10.852
102 H3* G 26 H3* G 26 -3.788 -2.483 -9.044
103 1H2* G 26 1H2* G 26 -1.435 -2.071 -9.354
104 2HO* G 26 2HO* G 26 -2.271 -0.140 -11.287
105 H1* G 26 H1* G 26 -1.571 0.644 -8.897
106 H8 G 26 H8 G 26 -4.241 -0.669 -6.703
107 H1 G 26 H1 G 26 1.663 -1.812 -4.432
108 1H2 G 26 H21 G 26 2.712 -0.808 -7.585
109 2H2 G 26 H22 G 26 3.159 -1.366 -5.990
110 1H5* A 27 1H5* A 27 -0.550 -5.280 -12.314
111 2H5* A 27 2H5* A 27 -0.676 -5.255 -10.544
112 H4* A 27 H4* A 27 1.102 -3.590 -12.312
113 H3* A 27 H3* A 27 1.656 -5.814 -10.379
114 1H2* A 27 1H2* A 27 3.659 -4.697 -9.659
115 2HO* A 27 2HO* A 27 4.372 -3.920 -11.680
116 H1* A 27 H1* A 27 2.507 -2.189 -9.383
117 H8 A 27 H8 A 27 -0.337 -4.211 -8.371
118 1H6 A 27 H61 A 27 0.919 -5.325 -3.809
119 2H6 A 27 H62 A 27 2.405 -5.162 -2.899
120 H2 A 27 H2 A 27 5.465 -3.437 -5.695
121 1H5* G 28 1H5* G 28 6.690 -6.940 -12.176
122 2H5* G 28 2H5* G 28 5.793 -7.882 -10.969
123 H4* G 28 H4* G 28 7.581 -5.534 -10.635
124 H3* G 28 H3* G 28 7.227 -8.163 -9.238
125 1H2* G 28 1H2* G 28 7.934 -7.182 -7.183
126 2HO* G 28 2HO* G 28 9.579 -5.868 -8.579
127 H1* G 28 H1* G 28 6.631 -4.693 -7.545
128 H8 G 28 H8 G 28 3.916 -6.811 -8.475
129 H1 G 28 H1 G 28 5.230 -7.460 -2.214
130 1H2 G 28 H21 G 28 8.251 -5.950 -3.004
131 2H2 G 28 H22 G 28 7.226 -6.648 -1.770
132 1H5* C 29 1H5* C 29 10.452 -11.175 -8.602
133 2H5* C 29 2H5* C 29 8.795 -11.648 -8.183
134 H4* C 29 H4* C 29 10.830 -10.194 -6.619
135 H3* C 29 H3* C 29 8.732 -12.245 -6.016
136 1H2* C 29 1H2* C 29 8.576 -11.426 -3.763
137 2HO* C 29 2HO* C 29 10.839 -11.018 -3.477
138 H1* C 29 H1* C 29 8.447 -8.738 -4.444
139 1H4 C 29 H41 C 29 2.479 -10.875 -6.224
140 2H4 C 29 H42 C 29 2.459 -11.082 -4.487
141 H5 C 29 H5 C 29 4.475 -10.252 -7.456
142 H6 C 29 H6 C 29 6.844 -9.700 -7.265
143 1H5* C 30 1H5* C 30 11.787 -14.116 -1.777
144 2H5* C 30 2H5* C 30 10.290 -14.962 -2.215
145 H4* C 30 H4* C 30 10.725 -12.696 -0.322
146 H3* C 30 H3* C 30 10.358 -15.270 0.311
147 1H2* C 30 1H2* C 30 8.262 -15.535 -0.905
148 2HO* C 30 2HO* C 30 8.031 -15.977 1.448
149 H1* C 30 H1* C 30 7.414 -12.850 0.313
150 1H4 C 30 H41 C 30 3.401 -13.710 -4.858
151 2H4 C 30 H42 C 30 2.388 -13.916 -3.446
152 H5 C 30 H5 C 30 5.809 -13.456 -4.729
153 H6 C 30 H6 C 30 7.723 -13.337 -3.220
154 1H5* U 31 1H5* U 31 10.712 -17.048 4.402
155 2H5* U 31 2H5* U 31 11.504 -17.247 2.825
156 H4* U 31 H4* U 31 9.020 -18.517 3.895
157 H3* U 31 H3* U 31 11.463 -19.627 3.721
158 1H2* U 31 1H2* U 31 11.763 -19.361 1.344
159 2HO* U 31 2HO* U 31 10.227 -21.757 1.515
160 H1* U 31 H1* U 31 8.844 -20.181 0.937
161 H3 U 31 H3 U 31 8.786 -19.338 -3.440
162 H5 U 31 H5 U 31 11.719 -16.666 -2.047
163 H6 U 31 H6 U 31 11.336 -17.518 0.174
164 1H5* G 32 1H5* G 32 7.707 -21.903 4.155
165 2H5* G 32 2H5* G 32 7.242 -23.052 5.425
166 H4* G 32 H4* G 32 8.887 -23.719 2.988
167 H3* G 32 H3* G 32 6.257 -23.242 2.716
168 1H2* G 32 1H2* G 32 5.500 -24.767 4.436
169 2HO* G 32 2HO* G 32 4.422 -25.513 2.632
170 H1* G 32 H1* G 32 7.550 -26.796 3.403
171 H8 G 32 H8 G 32 7.750 -25.550 6.904
172 H1 G 32 H1 G 32 4.464 -31.052 6.349
173 1H2 G 32 H21 G 32 4.548 -30.390 2.942
174 2H2 G 32 H22 G 32 4.032 -31.459 4.226
175 1H5* G 33 1H5* G 33 5.163 -21.840 0.265
176 2H5* G 33 2H5* G 33 4.884 -23.447 0.965
177 H4* G 33 H4* G 33 4.104 -22.433 -1.756
178 H3* G 33 H3* G 33 2.567 -22.210 0.441
179 1H2* G 33 1H2* G 33 2.543 -24.549 1.047
180 2HO* G 33 2HO* G 33 0.513 -25.187 0.623
181 H1* G 33 H1* G 33 2.208 -25.259 -1.912
182 H8 G 33 H8 G 33 5.121 -26.298 0.263
183 H1 G 33 H1 G 33 0.712 -30.894 -0.626
184 1H2 G 33 H21 G 33 -1.184 -28.366 -2.061
185 2H2 G 33 H22 G 33 -1.066 -30.054 -1.616
186 1H5* G 34 1H5* G 34 2.458 -18.262 -1.267
187 2H5* G 34 2H5* G 34 3.909 -18.507 -0.275
188 H4* G 34 H4* G 34 1.490 -19.578 0.943
189 H3* G 34 H3* G 34 0.789 -17.252 -0.270
190 1H2* G 34 1H2* G 34 2.464 -15.866 0.795
191 2HO* G 34 2HO* G 34 1.412 -14.784 2.492
192 H1* G 34 H1* G 34 1.922 -17.442 3.371
193 H8 G 34 H8 G 34 5.150 -16.696 1.425
194 H1 G 34 H1 G 34 4.760 -14.062 7.279
195 1H2 G 34 H21 G 34 1.518 -15.304 7.276
196 2H2 G 34 H22 G 34 2.760 -14.420 8.135
197 1H5* A 35 1H5* A 35 -4.082 -16.571 1.714
198 2H5* A 35 2H5* A 35 -3.451 -16.612 0.057
199 H4* A 35 H4* A 35 -1.477 -16.119 2.192
200 H3* A 35 H3* A 35 -3.616 -14.604 2.697
201 1H2* A 35 1H2* A 35 -3.891 -13.745 0.438
202 2HO* A 35 2HO* A 35 -2.758 -11.623 0.478
203 H1* A 35 H1* A 35 -0.862 -13.304 0.356
204 H8 A 35 H8 A 35 -2.985 -15.404 -2.020
205 1H6 A 35 H61 A 35 -2.550 -12.577 -5.960
206 2H6 A 35 H62 A 35 -1.858 -10.993 -6.228
207 H2 A 35 H2 A 35 -0.267 -9.578 -2.273
208 1H5* G 36 1H5* G 36 -0.255 -11.980 5.842
209 2H5* G 36 2H5* G 36 -0.277 -12.080 4.070
210 H4* G 36 H4* G 36 1.999 -12.701 5.938
211 H3* G 36 H3* G 36 1.542 -10.523 3.926
212 1H2* G 36 1H2* G 36 3.901 -10.534 3.419
213 2HO* G 36 2HO* G 36 5.312 -11.999 4.494
214 H1* G 36 H1* G 36 3.998 -13.264 3.046
215 H8 G 36 H8 G 36 0.638 -12.950 1.880
216 H1 G 36 H1 G 36 4.678 -9.865 -2.057
217 1H2 G 36 H21 G 36 6.935 -10.135 0.567
218 2H2 G 36 H22 G 36 6.626 -9.577 -1.061
219 1H5* C 37 1H5* C 37 4.603 -7.659 6.613
220 2H5* C 37 2H5* C 37 3.725 -8.310 5.216
221 H4* C 37 H4* C 37 6.700 -8.601 5.534
222 H3* C 37 H3* C 37 5.233 -6.197 4.516
223 1H2* C 37 1H2* C 37 6.721 -6.030 2.666
224 2HO* C 37 2HO* C 37 8.683 -6.349 3.698
225 H1* C 37 H1* C 37 6.944 -8.799 2.162
226 1H4 C 37 H41 C 37 1.422 -7.131 -0.991
227 2H4 C 37 H42 C 37 2.701 -6.594 -2.057
228 H5 C 37 H5 C 37 1.837 -7.990 1.236
229 H6 C 37 H6 C 37 3.553 -8.473 2.900
230 1H5* U 38 1H5* U 38 7.549 -2.268 3.837
231 2H5* U 38 2H5* U 38 6.317 -3.351 3.159
232 H4* U 38 H4* U 38 9.189 -3.360 2.262
233 H3* U 38 H3* U 38 7.005 -1.536 1.328
234 1H2* U 38 1H2* U 38 7.696 -1.873 -0.949
235 2HO* U 38 2HO* U 38 9.911 -3.297 0.159
236 H1* U 38 H1* U 38 7.923 -4.635 -0.772
237 H3 U 38 H3 U 38 4.062 -3.424 -3.020
238 H5 U 38 H5 U 38 3.009 -3.932 1.021
239 H6 U 38 H6 U 38 5.357 -4.069 1.539
240 1H5* C 39 1H5* C 39 9.301 2.325 -1.323
241 2H5* C 39 2H5* C 39 7.632 1.770 -1.086
242 H4* C 39 H4* C 39 9.632 0.901 -3.150
243 H3* C 39 H3* C 39 6.997 2.323 -3.299
244 1H2* C 39 1H2* C 39 6.490 1.163 -5.339
245 2HO* C 39 2HO* C 39 9.105 0.029 -5.212
246 H1* C 39 H1* C 39 7.250 -1.352 -4.437
247 1H4 C 39 H41 C 39 1.538 -0.427 -1.301
248 2H4 C 39 H42 C 39 1.056 -0.670 -2.965
249 H5 C 39 H5 C 39 3.851 -0.201 -0.620
250 H6 C 39 H6 C 39 6.165 -0.140 -1.395
251 1H5* U 40 1H5* U 40 6.568 5.419 -7.352
252 2H5* U 40 2H5* U 40 5.715 5.103 -5.827
253 H4* U 40 H4* U 40 5.701 3.515 -8.373
254 H3* U 40 H3* U 40 3.578 4.951 -6.816
255 1H2* U 40 1H2* U 40 1.997 3.244 -7.424
256 2HO* U 40 2HO* U 40 2.461 1.688 -8.962
257 H1* U 40 H1* U 40 3.663 1.100 -6.843
258 H3 U 40 H3 U 40 0.390 1.896 -3.595
259 H5 U 40 H5 U 40 4.050 3.392 -2.178
260 H6 U 40 H6 U 40 4.947 3.095 -4.393
261 1H5* C 41 1H5* C 41 1.728 4.246 -10.237
262 2H5* C 41 2H5* C 41 0.994 5.662 -11.015
263 H4* C 41 H4* C 41 -0.692 4.018 -10.733
264 H3* C 41 H3* C 41 -0.985 6.374 -8.894
265 1H2* C 41 1H2* C 41 -2.929 5.363 -7.933
266 2HO* C 41 2HO* C 41 -2.748 3.379 -9.977
267 H1* C 41 H1* C 41 -1.885 2.758 -7.810
268 1H4 C 41 H41 C 41 0.725 5.629 -2.505
269 2H4 C 41 H42 C 41 -0.896 5.185 -2.015
270 H5 C 41 H5 C 41 1.499 5.466 -4.797
271 H6 C 41 H6 C 41 0.887 4.807 -7.064
272 1H5* U 42 1H5* U 42 -6.006 7.881 -10.177
273 2H5* U 42 2H5* U 42 -5.013 8.231 -8.749
274 H4* U 42 H4* U 42 -6.976 6.007 -9.196
275 H3* U 42 H3* U 42 -6.818 8.275 -7.240
276 1H2* U 42 1H2* U 42 -7.807 6.862 -5.554
277 2HO* U 42 2HO* U 42 -9.046 5.705 -7.422
278 H1* U 42 H1* U 42 -6.101 4.737 -5.970
279 H3 U 42 H3 U 42 -4.944 7.496 -2.351
280 H5 U 42 H5 U 42 -2.340 8.322 -5.545
281 H6 U 42 H6 U 42 -3.806 7.057 -6.974
282 1H5* G 43 1H5* G 43 -10.486 6.844 -6.502
283 2H5* G 43 2H5* G 43 -11.694 8.140 -6.403
284 H4* G 43 H4* G 43 -11.621 6.822 -4.365
285 H3* G 43 H3* G 43 -10.812 9.710 -4.122
286 1H2* G 43 1H2* G 43 -10.535 9.356 -1.756
287 2HO* G 43 2HO* G 43 -11.635 7.843 -0.756
288 H1* G 43 H1* G 43 -9.136 6.952 -2.027
289 H8 G 43 H8 G 43 -7.776 8.803 -4.847
290 H1 G 43 H1 G 43 -5.726 11.186 0.762
291 1H2 G 43 H21 G 43 -8.293 9.303 2.142
292 2H2 G 43 H22 G 43 -6.963 10.407 2.410
293 1H5* G 44 1H5* G 44 -13.391 9.032 -0.949
294 2H5* G 44 2H5* G 44 -14.526 10.387 -0.794
295 H4* G 44 H4* G 44 -13.302 9.967 1.271
296 H3* G 44 H3* G 44 -12.841 12.625 -0.062
297 1H2* G 44 1H2* G 44 -11.410 13.212 1.772
298 2HO* G 44 2HO* G 44 -12.435 10.855 3.011
299 H1* G 44 H1* G 44 -10.138 10.696 1.921
300 H8 G 44 H8 G 44 -10.358 11.374 -1.684
301 H1 G 44 H1 G 44 -5.868 14.947 1.215
302 1H2 G 44 H21 G 44 -7.412 13.944 4.154
303 2H2 G 44 H22 G 44 -6.137 14.871 3.398
304 1H5* C 45 1H5* C 45 -13.663 13.337 4.032
305 2H5* C 45 2H5* C 45 -14.848 14.649 4.169
306 H4* C 45 H4* C 45 -12.971 15.110 5.584
307 H3* C 45 H3* C 45 -13.206 16.935 3.203
308 1H2* C 45 1H2* C 45 -11.270 18.103 3.975
309 2HO* C 45 2HO* C 45 -10.487 17.878 6.059
310 H1* C 45 H1* C 45 -9.874 15.780 4.840
311 1H4 C 45 H41 C 45 -8.537 16.476 -1.593
312 2H4 C 45 H42 C 45 -7.225 17.262 -0.743
313 H5 C 45 H5 C 45 -10.479 15.569 -0.467
314 H6 C 45 H6 C 45 -11.576 15.273 1.694
315 1H5* C 46 1H5* C 46 -13.443 21.688 5.969
316 2H5* C 46 2H5* C 46 -12.892 21.223 4.348
317 H4* C 46 H4* C 46 -11.335 21.431 6.900
318 H3* C 46 H3* C 46 -11.120 22.753 4.219
319 1H2* C 46 1H2* C 46 -8.732 22.772 4.416
320 2HO* C 46 2HO* C 46 -7.703 22.215 6.365
321 H1* C 46 H1* C 46 -8.487 20.159 5.373
322 1H4 C 46 H41 C 46 -9.602 19.500 -1.109
323 2H4 C 46 H42 C 46 -7.863 19.520 -0.919
324 H5 C 46 H5 C 46 -11.132 19.893 0.731
325 H6 C 46 H6 C 46 -11.299 20.379 3.116
326 H3T C 46 H3T C 46 -11.938 23.882 5.935
327 1H ARG 47 2H ARG 47 0.356 -3.630 3.263
328 2H ARG 47 1H ARG 47 -1.242 -3.159 3.599
329 3H ARG 47 3H ARG 47 -0.613 -4.575 4.289
330 HA ARG 47 HA ARG 47 -2.062 -5.173 2.489
331 1HB ARG 47 2HB ARG 47 -0.579 -2.964 1.196
332 2HB ARG 47 1HB ARG 47 -0.858 -4.368 0.167
333 1HG ARG 47 2HG ARG 47 -3.279 -4.287 0.772
334 2HG ARG 47 1HG ARG 47 -2.970 -2.813 1.692
335 1HD ARG 47 2HD ARG 47 -2.234 -1.656 -0.311
336 2HD ARG 47 1HD ARG 47 -2.357 -3.141 -1.257
337 HE ARG 47 HE ARG 47 -4.753 -1.851 -0.010
338 1HH1 ARG 47 1HH1 ARG 47 -6.221 -3.707 -0.979
339 2HH1 ARG 47 2HH1 ARG 47 -6.239 -3.658 -2.710
340 1HH2 ARG 47 1HH2 ARG 47 -3.395 -1.673 -2.943
341 2HH2 ARG 47 2HH2 ARG 47 -4.628 -2.508 -3.826
No H/Q in entry = 341
Start of MODEL 7
1 1H5* G 16 1H5* G 16 1.911 25.441 -4.416
2 2H5* G 16 2H5* G 16 0.459 24.427 -4.416
3 H4* G 16 H4* G 16 1.367 26.403 -2.344
4 H3* G 16 H3* G 16 1.056 23.420 -2.343
5 1H2* G 16 1H2* G 16 0.284 23.499 -0.075
6 2HO* G 16 2HO* G 16 1.680 25.022 0.799
7 H1* G 16 H1* G 16 -1.417 25.686 -0.405
8 H8 G 16 H8 G 16 -1.585 23.619 -3.522
9 H1 G 16 H1 G 16 -5.185 21.357 1.301
10 1H2 G 16 H21 G 16 -3.460 23.658 3.247
11 2H2 G 16 H22 G 16 -4.677 22.402 3.174
12 H5T G 16 H5T G 16 -0.738 26.467 -4.442
13 1H5* G 17 1H5* G 17 3.671 21.596 1.634
14 2H5* G 17 2H5* G 17 2.322 21.071 0.607
15 H4* G 17 H4* G 17 2.124 22.735 3.116
16 H3* G 17 H3* G 17 1.722 19.800 2.678
17 1H2* G 17 1H2* G 17 -0.225 19.829 4.053
18 2HO* G 17 2HO* G 17 -0.624 21.417 5.521
19 H1* G 17 H1* G 17 -1.229 22.316 3.166
20 H8 G 17 H8 G 17 -0.289 20.813 0.012
21 H1 G 17 H1 G 17 -5.482 17.980 2.535
22 1H2 G 17 H21 G 17 -4.546 19.585 5.467
23 2H2 G 17 H22 G 17 -5.679 18.523 4.661
24 1H5* C 18 1H5* C 18 1.666 16.706 5.188
25 2H5* C 18 2H5* C 18 0.724 17.722 4.080
26 H4* C 18 H4* C 18 -0.093 17.695 6.927
27 H3* C 18 H3* C 18 -0.277 15.228 5.237
28 1H2* C 18 1H2* C 18 -2.535 14.882 5.993
29 2HO* C 18 2HO* C 18 -3.327 15.828 7.766
30 H1* C 18 H1* C 18 -3.363 17.492 5.582
31 1H4 C 18 H41 C 18 -2.808 15.092 -0.542
32 2H4 C 18 H42 C 18 -4.292 14.389 0.060
33 H5 C 18 H5 C 18 -1.304 16.387 0.850
34 H6 C 18 H6 C 18 -0.928 17.273 3.093
35 1H5* C 19 1H5* C 19 -0.951 11.078 7.764
36 2H5* C 19 2H5* C 19 -1.079 11.503 6.046
37 H4* C 19 H4* C 19 -3.236 11.416 8.130
38 H3* C 19 H3* C 19 -2.702 9.866 5.626
39 1H2* C 19 1H2* C 19 -5.050 9.765 5.134
40 2HO* C 19 2HO* C 19 -5.813 11.370 7.284
41 H1* C 19 H1* C 19 -5.477 12.460 5.471
42 1H4 C 19 H41 C 19 -1.813 12.395 0.000
43 2H4 C 19 H42 C 19 -3.303 11.634 -0.512
44 H5 C 19 H5 C 19 -1.340 12.941 2.314
45 H6 C 19 H6 C 19 -2.198 12.863 4.597
46 1H5* A 20 1H5* A 20 -5.427 6.077 8.058
47 2H5* A 20 2H5* A 20 -4.543 6.926 6.775
48 H4* A 20 H4* A 20 -7.544 6.831 7.076
49 H3* A 20 H3* A 20 -5.724 5.114 5.419
50 1H2* A 20 1H2* A 20 -7.280 5.236 3.600
51 2HO* A 20 2HO* A 20 -9.068 6.617 5.340
52 H1* A 20 H1* A 20 -7.807 7.974 3.839
53 H8 A 20 H8 A 20 -4.228 7.969 4.492
54 1H6 A 20 H61 A 20 -2.503 7.611 -0.044
55 2H6 A 20 H62 A 20 -3.236 7.189 -1.575
56 H2 A 20 H2 A 20 -7.561 6.297 -0.749
57 1H5* G 21 1H5* G 21 -9.429 3.432 4.857
58 2H5* G 21 2H5* G 21 -9.355 1.660 4.898
59 H4* G 21 H4* G 21 -10.258 2.484 2.794
60 H3* G 21 H3* G 21 -7.656 0.982 2.671
61 1H2* G 21 1H2* G 21 -7.655 1.264 0.290
62 2HO* G 21 2HO* G 21 -9.522 1.249 -0.699
63 H1* G 21 H1* G 21 -8.494 3.948 0.323
64 H8 G 21 H8 G 21 -6.059 3.514 3.107
65 H1 G 21 H1 G 21 -3.284 4.000 -2.670
66 1H2 G 21 H21 G 21 -6.497 3.530 -3.895
67 2H2 G 21 H22 G 21 -4.803 3.785 -4.252
68 1H5* A 22 1H5* A 22 -8.434 -2.792 -0.780
69 2H5* A 22 2H5* A 22 -7.087 -1.784 -0.211
70 H4* A 22 H4* A 22 -8.966 -1.123 -2.476
71 H3* A 22 H3* A 22 -6.208 -2.313 -2.491
72 1H2* A 22 1H2* A 22 -5.631 -0.960 -4.397
73 2HO* A 22 2HO* A 22 -7.568 -0.960 -5.548
74 H1* A 22 H1* A 22 -6.541 1.393 -3.293
75 H8 A 22 H8 A 22 -5.574 0.077 -0.128
76 1H6 A 22 H61 A 22 -0.733 0.427 -0.335
77 2H6 A 22 H62 A 22 0.399 0.655 -1.648
78 H2 A 22 H2 A 22 -2.021 0.889 -5.424
79 1H5* U 23 1H5* U 23 -8.635 -5.758 -6.081
80 2H5* U 23 2H5* U 23 -7.623 -5.113 -4.775
81 H4* U 23 H4* U 23 -8.120 -3.017 -6.619
82 H3* U 23 H3* U 23 -8.361 -5.161 -8.221
83 1H2* U 23 1H2* U 23 -6.275 -6.228 -7.615
84 2HO* U 23 2HO* U 23 -5.519 -4.350 -9.628
85 H1* U 23 H1* U 23 -4.934 -3.475 -7.693
86 H3 U 23 H3 U 23 -1.335 -6.365 -7.204
87 H5 U 23 H5 U 23 -3.193 -6.051 -3.446
88 H6 U 23 H6 U 23 -5.060 -4.986 -4.541
89 1H5* U 25 1H5* U 25 -10.815 -0.756 -7.185
90 2H5* U 25 2H5* U 25 -11.191 -1.296 -8.833
91 H4* U 25 H4* U 25 -9.926 0.364 -9.816
92 H3* U 25 H3* U 25 -7.948 0.084 -7.957
93 1H2* U 25 1H2* U 25 -9.064 1.373 -6.234
94 2HO* U 25 2HO* U 25 -7.244 2.571 -6.389
95 H1* U 25 H1* U 25 -9.943 3.219 -8.524
96 H3 U 25 H3 U 25 -12.762 5.896 -6.319
97 H5 U 25 H5 U 25 -12.054 2.822 -3.538
98 H6 U 25 H6 U 25 -10.722 1.714 -5.210
99 1H5* G 26 1H5* G 26 -6.015 -2.321 -10.507
100 2H5* G 26 2H5* G 26 -5.403 -1.458 -9.084
101 H4* G 26 H4* G 26 -4.557 -0.789 -11.890
102 H3* G 26 H3* G 26 -3.459 -2.974 -10.160
103 1H2* G 26 1H2* G 26 -1.223 -2.324 -10.750
104 2HO* G 26 2HO* G 26 -0.805 -0.853 -12.389
105 H1* G 26 H1* G 26 -1.594 0.391 -10.375
106 H8 G 26 H8 G 26 -3.773 -1.187 -7.824
107 H1 G 26 H1 G 26 2.445 -1.248 -6.212
108 1H2 G 26 H21 G 26 2.994 -0.357 -9.519
109 2H2 G 26 H22 G 26 3.685 -0.726 -7.954
110 1H5* A 27 1H5* A 27 -0.498 -6.051 -12.489
111 2H5* A 27 2H5* A 27 -0.833 -5.500 -10.835
112 H4* A 27 H4* A 27 1.162 -4.298 -12.751
113 H3* A 27 H3* A 27 1.543 -6.259 -10.521
114 1H2* A 27 1H2* A 27 3.540 -5.108 -9.843
115 2HO* A 27 2HO* A 27 4.330 -4.631 -11.956
116 H1* A 27 H1* A 27 2.454 -2.560 -9.952
117 H8 A 27 H8 A 27 -0.526 -4.273 -8.842
118 1H6 A 27 H61 A 27 0.481 -4.999 -4.141
119 2H6 A 27 H62 A 27 1.945 -4.863 -3.192
120 H2 A 27 H2 A 27 5.209 -3.597 -6.001
121 1H5* G 28 1H5* G 28 6.545 -8.040 -11.777
122 2H5* G 28 2H5* G 28 5.460 -8.540 -10.464
123 H4* G 28 H4* G 28 7.450 -6.325 -10.574
124 H3* G 28 H3* G 28 6.867 -8.559 -8.662
125 1H2* G 28 1H2* G 28 7.594 -7.187 -6.832
126 2HO* G 28 2HO* G 28 8.343 -5.222 -8.762
127 H1* G 28 H1* G 28 6.212 -4.903 -7.612
128 H8 G 28 H8 G 28 3.586 -6.993 -8.636
129 H1 G 28 H1 G 28 4.492 -7.691 -2.309
130 1H2 G 28 H21 G 28 7.569 -6.206 -2.903
131 2H2 G 28 H22 G 28 6.466 -6.904 -1.738
132 1H5* C 29 1H5* C 29 10.209 -7.198 -7.063
133 2H5* C 29 2H5* C 29 11.479 -8.418 -7.268
134 H4* C 29 H4* C 29 11.533 -7.712 -5.016
135 H3* C 29 H3* C 29 10.362 -10.464 -5.335
136 1H2* C 29 1H2* C 29 10.074 -10.571 -2.958
137 2HO* C 29 2HO* C 29 11.715 -8.239 -2.916
138 H1* C 29 H1* C 29 9.165 -7.914 -2.664
139 1H4 C 29 H41 C 29 3.843 -11.333 -4.548
140 2H4 C 29 H42 C 29 3.856 -11.405 -2.799
141 H5 C 29 H5 C 29 5.651 -10.355 -5.839
142 H6 C 29 H6 C 29 7.819 -9.243 -5.707
143 1H5* C 30 1H5* C 30 13.269 -13.122 -1.771
144 2H5* C 30 2H5* C 30 11.571 -12.836 -2.202
145 H4* C 30 H4* C 30 12.872 -10.915 -0.354
146 H3* C 30 H3* C 30 13.325 -13.442 0.438
147 1H2* C 30 1H2* C 30 11.043 -14.220 0.332
148 2HO* C 30 2HO* C 30 11.800 -14.387 2.545
149 H1* C 30 H1* C 30 10.140 -11.567 1.564
150 1H4 C 30 H41 C 30 4.856 -13.934 -1.607
151 2H4 C 30 H42 C 30 4.564 -14.301 0.078
152 H5 C 30 H5 C 30 6.954 -13.023 -2.413
153 H6 C 30 H6 C 30 9.185 -12.276 -1.763
154 1H5* U 31 1H5* U 31 14.864 -15.167 2.017
155 2H5* U 31 2H5* U 31 13.707 -14.092 2.824
156 H4* U 31 H4* U 31 16.569 -14.458 3.691
157 H3* U 31 H3* U 31 14.886 -16.532 3.990
158 1H2* U 31 1H2* U 31 13.121 -15.339 5.133
159 2HO* U 31 2HO* U 31 14.696 -16.836 6.676
160 H1* U 31 H1* U 31 15.254 -13.881 6.774
161 H3 U 31 H3 U 31 11.898 -11.880 9.008
162 H5 U 31 H5 U 31 10.958 -11.168 4.970
163 H6 U 31 H6 U 31 12.805 -12.593 4.366
164 1H5* G 32 1H5* G 32 14.712 -20.227 5.267
165 2H5* G 32 2H5* G 32 14.389 -18.755 4.329
166 H4* G 32 H4* G 32 13.335 -18.876 7.096
167 H3* G 32 H3* G 32 12.726 -21.140 5.805
168 1H2* G 32 1H2* G 32 11.875 -20.115 3.779
169 2HO* G 32 2HO* G 32 10.169 -21.388 4.669
170 H1* G 32 H1* G 32 10.405 -18.065 5.514
171 H8 G 32 H8 G 32 13.051 -17.146 3.001
172 H1 G 32 H1 G 32 7.033 -16.439 0.844
173 1H2 G 32 H21 G 32 6.131 -18.143 3.727
174 2H2 G 32 H22 G 32 5.614 -17.359 2.252
175 1H5* G 33 1H5* G 33 8.605 -22.518 9.960
176 2H5* G 33 2H5* G 33 8.601 -22.842 8.217
177 H4* G 33 H4* G 33 6.682 -21.513 8.949
178 H3* G 33 H3* G 33 7.996 -21.060 6.628
179 1H2* G 33 1H2* G 33 9.427 -19.289 7.448
180 2HO* G 33 2HO* G 33 8.372 -18.235 5.815
181 H1* G 33 H1* G 33 7.022 -18.221 9.017
182 H8 G 33 H8 G 33 10.808 -18.987 9.389
183 H1 G 33 H1 G 33 8.765 -13.415 11.871
184 1H2 G 33 H21 G 33 5.642 -14.418 10.735
185 2H2 G 33 H22 G 33 6.595 -13.203 11.557
186 1H5* G 34 1H5* G 34 5.929 -17.280 5.356
187 2H5* G 34 2H5* G 34 5.246 -17.793 6.912
188 H4* G 34 H4* G 34 3.033 -17.201 6.195
189 H3* G 34 H3* G 34 3.701 -17.508 3.576
190 1H2* G 34 1H2* G 34 5.079 -15.527 3.413
191 2HO* G 34 2HO* G 34 3.650 -13.820 2.610
192 H1* G 34 H1* G 34 2.996 -14.118 5.171
193 H8 G 34 H8 G 34 5.597 -13.272 3.004
194 H1 G 34 H1 G 34 6.693 -10.542 8.721
195 1H2 G 34 H21 G 34 4.346 -12.812 9.902
196 2H2 G 34 H22 G 34 5.445 -11.500 10.264
197 1H5* A 35 1H5* A 35 -1.622 -17.113 3.766
198 2H5* A 35 2H5* A 35 -1.665 -16.643 2.056
199 H4* A 35 H4* A 35 -0.491 -15.251 4.404
200 H3* A 35 H3* A 35 -2.643 -14.524 3.054
201 1H2* A 35 1H2* A 35 -1.652 -14.549 0.838
202 2HO* A 35 2HO* A 35 -1.148 -12.288 0.373
203 H1* A 35 H1* A 35 0.764 -13.030 1.927
204 H8 A 35 H8 A 35 1.436 -16.419 0.735
205 1H6 A 35 H61 A 35 2.891 -15.456 -3.812
206 2H6 A 35 H62 A 35 2.792 -14.031 -4.824
207 H2 A 35 H2 A 35 0.757 -10.847 -2.395
208 1H5* G 36 1H5* G 36 -1.280 -10.025 6.310
209 2H5* G 36 2H5* G 36 -1.128 -10.684 4.669
210 H4* G 36 H4* G 36 0.843 -11.221 6.884
211 H3* G 36 H3* G 36 0.809 -8.912 4.967
212 1H2* G 36 1H2* G 36 3.161 -9.168 4.614
213 2HO* G 36 2HO* G 36 4.065 -9.571 6.542
214 H1* G 36 H1* G 36 3.156 -11.965 4.456
215 H8 G 36 H8 G 36 0.097 -10.856 2.689
216 H1 G 36 H1 G 36 5.441 -10.100 -0.796
217 1H2 G 36 H21 G 36 7.103 -10.752 2.175
218 2H2 G 36 H22 G 36 7.217 -10.377 0.471
219 1H5* C 37 1H5* C 37 4.064 -5.392 6.302
220 2H5* C 37 2H5* C 37 3.168 -5.891 4.853
221 H4* C 37 H4* C 37 5.893 -6.827 5.740
222 H3* C 37 H3* C 37 5.032 -4.949 3.566
223 1H2* C 37 1H2* C 37 6.725 -5.860 2.121
224 2HO* C 37 2HO* C 37 8.159 -6.183 4.131
225 H1* C 37 H1* C 37 6.144 -8.517 2.653
226 1H4 C 37 H41 C 37 1.065 -6.702 -1.127
227 2H4 C 37 H42 C 37 2.408 -6.771 -2.247
228 H5 C 37 H5 C 37 1.333 -6.950 1.269
229 H6 C 37 H6 C 37 2.941 -7.295 3.070
230 1H5* U 38 1H5* U 38 8.813 -4.825 2.729
231 2H5* U 38 2H5* U 38 9.388 -3.163 2.959
232 H4* U 38 H4* U 38 9.972 -3.866 0.765
233 H3* U 38 H3* U 38 7.769 -1.820 0.824
234 1H2* U 38 1H2* U 38 7.714 -1.877 -1.568
235 2HO* U 38 2HO* U 38 9.898 -1.887 -2.049
236 H1* U 38 H1* U 38 8.019 -4.679 -1.790
237 H3 U 38 H3 U 38 3.849 -3.525 -3.310
238 H5 U 38 H5 U 38 3.471 -3.986 0.853
239 H6 U 38 H6 U 38 5.870 -4.129 0.982
240 1H5* C 39 1H5* C 39 9.287 2.134 -2.042
241 2H5* C 39 2H5* C 39 7.762 1.318 -1.648
242 H4* C 39 H4* C 39 9.551 0.823 -4.023
243 H3* C 39 H3* C 39 6.911 2.222 -3.765
244 1H2* C 39 1H2* C 39 6.216 1.266 -5.859
245 2HO* C 39 2HO* C 39 8.219 1.432 -6.965
246 H1* C 39 H1* C 39 7.038 -1.314 -5.276
247 1H4 C 39 H41 C 39 1.675 -0.609 -1.508
248 2H4 C 39 H42 C 39 1.042 -0.878 -3.116
249 H5 C 39 H5 C 39 4.032 -0.274 -1.060
250 H6 C 39 H6 C 39 6.256 -0.160 -2.057
251 1H5* U 40 1H5* U 40 6.063 5.503 -7.635
252 2H5* U 40 2H5* U 40 5.341 5.095 -6.065
253 H4* U 40 H4* U 40 5.178 3.605 -8.666
254 H3* U 40 H3* U 40 3.133 4.933 -6.917
255 1H2* U 40 1H2* U 40 1.557 3.205 -7.487
256 2HO* U 40 2HO* U 40 1.721 2.176 -9.331
257 H1* U 40 H1* U 40 3.305 1.093 -7.074
258 H3 U 40 H3 U 40 0.223 1.751 -3.614
259 H5 U 40 H5 U 40 3.925 3.320 -2.397
260 H6 U 40 H6 U 40 4.694 3.075 -4.666
261 1H5* C 41 1H5* C 41 0.951 4.174 -10.187
262 2H5* C 41 2H5* C 41 -0.038 5.561 -10.686
263 H4* C 41 H4* C 41 -1.410 3.628 -10.202
264 H3* C 41 H3* C 41 -1.732 5.961 -8.333
265 1H2* C 41 1H2* C 41 -3.469 4.761 -7.201
266 2HO* C 41 2HO* C 41 -4.667 3.543 -8.472
267 H1* C 41 H1* C 41 -2.045 2.346 -7.132
268 1H4 C 41 H41 C 41 0.700 5.714 -2.215
269 2H4 C 41 H42 C 41 -0.840 5.191 -1.567
270 H5 C 41 H5 C 41 1.295 5.474 -4.556
271 H6 C 41 H6 C 41 0.546 4.653 -6.726
272 1H5* U 42 1H5* U 42 -6.518 6.295 -10.414
273 2H5* U 42 2H5* U 42 -5.161 6.595 -9.310
274 H4* U 42 H4* U 42 -7.430 4.687 -8.759
275 H3* U 42 H3* U 42 -7.201 7.598 -8.061
276 1H2* U 42 1H2* U 42 -8.062 7.141 -5.886
277 2HO* U 42 2HO* U 42 -8.806 4.606 -6.958
278 H1* U 42 H1* U 42 -6.733 4.652 -5.537
279 H3 U 42 H3 U 42 -5.332 7.698 -2.376
280 H5 U 42 H5 U 42 -2.772 8.126 -5.684
281 H6 U 42 H6 U 42 -4.290 6.743 -6.945
282 1H5* G 43 1H5* G 43 -12.055 8.885 -6.584
283 2H5* G 43 2H5* G 43 -10.419 9.433 -6.166
284 H4* G 43 H4* G 43 -12.098 7.355 -4.782
285 H3* G 43 H3* G 43 -11.227 10.113 -4.001
286 1H2* G 43 1H2* G 43 -10.917 9.379 -1.738
287 2HO* G 43 2HO* G 43 -11.606 7.329 -1.055
288 H1* G 43 H1* G 43 -9.587 7.014 -2.371
289 H8 G 43 H8 G 43 -8.175 9.088 -4.965
290 H1 G 43 H1 G 43 -6.076 10.890 0.839
291 1H2 G 43 H21 G 43 -8.719 8.989 2.039
292 2H2 G 43 H22 G 43 -7.352 10.017 2.408
293 1H5* G 44 1H5* G 44 -14.876 11.721 -0.540
294 2H5* G 44 2H5* G 44 -13.414 12.562 -1.094
295 H4* G 44 H4* G 44 -13.856 10.837 1.287
296 H3* G 44 H3* G 44 -12.568 13.498 0.796
297 1H2* G 44 1H2* G 44 -11.036 13.093 2.599
298 2HO* G 44 2HO* G 44 -12.700 10.842 3.157
299 H1* G 44 H1* G 44 -10.419 10.477 1.878
300 H8 G 44 H8 G 44 -10.603 11.648 -1.470
301 H1 G 44 H1 G 44 -5.729 14.508 1.598
302 1H2 G 44 H21 G 44 -7.318 13.416 4.484
303 2H2 G 44 H22 G 44 -5.969 14.275 3.776
304 1H5* C 45 1H5* C 45 -12.482 13.607 4.687
305 2H5* C 45 2H5* C 45 -13.701 14.768 5.250
306 H4* C 45 H4* C 45 -11.818 15.318 6.468
307 H3* C 45 H3* C 45 -12.027 17.187 4.121
308 1H2* C 45 1H2* C 45 -10.019 18.262 4.861
309 2HO* C 45 2HO* C 45 -10.391 18.354 7.072
310 H1* C 45 H1* C 45 -8.662 15.879 5.535
311 1H4 C 45 H41 C 45 -7.964 16.597 -1.002
312 2H4 C 45 H42 C 45 -6.547 17.330 -0.284
313 H5 C 45 H5 C 45 -9.819 15.752 0.312
314 H6 C 45 H6 C 45 -10.679 15.432 2.574
315 1H5* C 46 1H5* C 46 -12.469 22.002 6.507
316 2H5* C 46 2H5* C 46 -11.865 21.465 4.927
317 H4* C 46 H4* C 46 -10.362 22.049 7.447
318 H3* C 46 H3* C 46 -10.225 23.090 4.639
319 1H2* C 46 1H2* C 46 -7.848 23.349 4.851
320 2HO* C 46 2HO* C 46 -7.447 24.069 6.861
321 H1* C 46 H1* C 46 -7.389 20.866 6.020
322 1H4 C 46 H41 C 46 -8.485 19.365 -0.302
323 2H4 C 46 H42 C 46 -6.826 19.917 -0.260
324 H5 C 46 H5 C 46 -9.967 19.499 1.612
325 H6 C 46 H6 C 46 -10.155 20.198 3.942
326 H3T C 46 H3T C 46 -10.346 24.900 5.630
327 1H ARG 47 1H ARG 47 -2.122 -4.310 4.312
328 2H ARG 47 3H ARG 47 -1.217 -3.161 3.450
329 3H ARG 47 2H ARG 47 -2.807 -3.523 2.971
330 HA ARG 47 HA ARG 47 -2.192 -5.729 2.317
331 1HB ARG 47 2HB ARG 47 -0.527 -3.438 1.288
332 2HB ARG 47 1HB ARG 47 -0.319 -5.059 0.627
333 1HG ARG 47 2HG ARG 47 -2.664 -5.159 -0.007
334 2HG ARG 47 1HG ARG 47 -2.982 -3.615 0.787
335 1HD ARG 47 2HD ARG 47 -1.750 -2.399 -0.817
336 2HD ARG 47 1HD ARG 47 -0.913 -3.842 -1.395
337 HE ARG 47 HE ARG 47 -3.727 -4.125 -1.851
338 1HH1 ARG 47 1HH2 ARG 47 -0.978 -4.146 -3.554
339 2HH1 ARG 47 2HH2 ARG 47 -1.517 -3.180 -4.886
340 1HH2 ARG 47 1HH1 ARG 47 -4.397 -2.103 -3.277
341 2HH2 ARG 47 2HH1 ARG 47 -3.456 -2.014 -4.725
No H/Q in entry = 341
Start of MODEL 8
1 1H5* G 16 1H5* G 16 3.196 22.437 -5.906
2 2H5* G 16 2H5* G 16 1.432 22.345 -5.765
3 H4* G 16 H4* G 16 3.347 23.723 -3.893
4 H3* G 16 H3* G 16 1.833 21.142 -3.665
5 1H2* G 16 1H2* G 16 1.391 21.608 -1.353
6 2HO* G 16 2HO* G 16 3.012 22.565 -0.364
7 H1* G 16 H1* G 16 0.679 24.277 -1.716
8 H8 G 16 H8 G 16 -0.604 22.485 -4.712
9 H1 G 16 H1 G 16 -4.248 21.622 0.515
10 1H2 G 16 H21 G 16 -1.586 23.050 2.223
11 2H2 G 16 H22 G 16 -3.188 22.352 2.303
12 H5T G 16 H5T G 16 1.397 24.642 -5.960
13 1H5* G 17 1H5* G 17 4.204 18.636 0.323
14 2H5* G 17 2H5* G 17 2.669 18.422 -0.540
15 H4* G 17 H4* G 17 3.266 20.081 1.888
16 H3* G 17 H3* G 17 1.455 17.749 1.362
17 1H2* G 17 1H2* G 17 -0.162 18.672 2.891
18 2HO* G 17 2HO* G 17 1.703 20.769 3.410
19 H1* G 17 H1* G 17 -0.118 21.214 1.820
20 H8 G 17 H8 G 17 0.509 19.541 -1.287
21 H1 G 17 H1 G 17 -5.396 18.161 0.850
22 1H2 G 17 H21 G 17 -4.258 19.417 3.878
23 2H2 G 17 H22 G 17 -5.579 18.712 2.974
24 1H5* C 18 1H5* C 18 1.160 18.161 5.198
25 2H5* C 18 2H5* C 18 1.502 16.701 6.145
26 H4* C 18 H4* C 18 -0.647 17.548 6.751
27 H3* C 18 H3* C 18 -0.747 14.965 5.208
28 1H2* C 18 1H2* C 18 -3.136 14.990 5.478
29 2HO* C 18 2HO* C 18 -3.457 15.712 7.533
30 H1* C 18 H1* C 18 -3.427 17.701 4.834
31 1H4 C 18 H41 C 18 -2.631 14.715 -0.996
32 2H4 C 18 H42 C 18 -4.311 14.448 -0.591
33 H5 C 18 H5 C 18 -1.050 15.724 0.540
34 H6 C 18 H6 C 18 -0.765 16.677 2.766
35 1H5* C 19 1H5* C 19 -2.174 13.533 9.063
36 2H5* C 19 2H5* C 19 -1.870 11.790 9.185
37 H4* C 19 H4* C 19 -4.268 12.465 8.958
38 H3* C 19 H3* C 19 -3.073 10.517 6.989
39 1H2* C 19 1H2* C 19 -5.272 10.319 6.030
40 2HO* C 19 2HO* C 19 -6.176 10.605 8.362
41 H1* C 19 H1* C 19 -5.810 13.088 6.122
42 1H4 C 19 H41 C 19 -2.180 12.294 0.679
43 2H4 C 19 H42 C 19 -3.788 11.789 0.209
44 H5 C 19 H5 C 19 -1.585 12.830 2.970
45 H6 C 19 H6 C 19 -2.410 12.980 5.261
46 1H5* A 20 1H5* A 20 -6.841 8.834 7.810
47 2H5* A 20 2H5* A 20 -6.403 7.370 8.710
48 H4* A 20 H4* A 20 -7.985 6.629 7.203
49 H3* A 20 H3* A 20 -5.256 6.020 6.092
50 1H2* A 20 1H2* A 20 -6.324 5.041 4.178
51 2HO* A 20 2HO* A 20 -8.532 4.619 4.134
52 H1* A 20 H1* A 20 -8.251 7.068 3.883
53 H8 A 20 H8 A 20 -5.084 8.795 4.774
54 1H6 A 20 H61 A 20 -3.082 9.095 0.349
55 2H6 A 20 H62 A 20 -3.459 8.353 -1.189
56 H2 A 20 H2 A 20 -7.047 5.730 -0.526
57 1H5* G 21 1H5* G 21 -6.284 0.525 5.421
58 2H5* G 21 2H5* G 21 -5.314 1.746 4.573
59 H4* G 21 H4* G 21 -8.223 1.079 4.163
60 H3* G 21 H3* G 21 -5.782 0.575 2.493
61 1H2* G 21 1H2* G 21 -7.104 1.022 0.499
62 2HO* G 21 2HO* G 21 -9.285 1.325 2.326
63 H1* G 21 H1* G 21 -7.974 3.442 1.386
64 H8 G 21 H8 G 21 -4.961 3.400 3.381
65 H1 G 21 H1 G 21 -3.556 3.979 -2.859
66 1H2 G 21 H21 G 21 -6.806 2.888 -3.378
67 2H2 G 21 H22 G 21 -5.285 3.395 -4.082
68 1H5* A 22 1H5* A 22 -9.136 -0.045 -0.630
69 2H5* A 22 2H5* A 22 -9.261 -1.812 -0.715
70 H4* A 22 H4* A 22 -8.644 -1.030 -2.856
71 H3* A 22 H3* A 22 -6.344 -2.353 -1.431
72 1H2* A 22 1H2* A 22 -5.039 -2.005 -3.421
73 2HO* A 22 2HO* A 22 -5.938 -1.722 -5.344
74 H1* A 22 H1* A 22 -5.909 0.639 -3.813
75 H8 A 22 H8 A 22 -5.273 -0.469 -0.194
76 1H6 A 22 H61 A 22 -0.725 1.223 0.190
77 2H6 A 22 H62 A 22 0.399 1.906 -0.964
78 H2 A 22 H2 A 22 -1.683 1.951 -4.944
79 1H5* U 23 1H5* U 23 -7.851 -4.436 -5.459
80 2H5* U 23 2H5* U 23 -6.799 -5.829 -5.778
81 H4* U 23 H4* U 23 -6.693 -3.058 -6.830
82 H3* U 23 H3* U 23 -7.315 -5.336 -8.120
83 1H2* U 23 1H2* U 23 -5.227 -6.486 -7.760
84 2HO* U 23 2HO* U 23 -3.872 -5.904 -9.697
85 H1* U 23 H1* U 23 -3.729 -3.871 -8.321
86 H3 U 23 H3 U 23 0.110 -6.166 -7.703
87 H5 U 23 H5 U 23 -2.137 -7.048 -4.259
88 H6 U 23 H6 U 23 -4.005 -5.916 -5.279
89 1H5* U 25 1H5* U 25 -9.835 -1.586 -6.965
90 2H5* U 25 2H5* U 25 -10.264 -1.880 -8.662
91 H4* U 25 H4* U 25 -9.336 0.122 -9.379
92 H3* U 25 H3* U 25 -7.261 -0.104 -7.616
93 1H2* U 25 1H2* U 25 -8.510 0.646 -5.686
94 2HO* U 25 2HO* U 25 -6.831 2.143 -5.867
95 H1* U 25 H1* U 25 -9.813 2.657 -7.605
96 H3 U 25 H3 U 25 -12.998 4.327 -4.953
97 H5 U 25 H5 U 25 -11.565 1.062 -2.723
98 H6 U 25 H6 U 25 -10.127 0.520 -4.577
99 1H5* G 26 1H5* G 26 -5.763 -1.423 -11.025
100 2H5* G 26 2H5* G 26 -4.814 -1.984 -9.635
101 H4* G 26 H4* G 26 -4.096 -0.220 -11.842
102 H3* G 26 H3* G 26 -2.630 -2.133 -10.080
103 1H2* G 26 1H2* G 26 -0.582 -0.927 -10.446
104 2HO* G 26 2HO* G 26 -0.347 0.547 -12.044
105 H1* G 26 H1* G 26 -1.628 1.576 -9.958
106 H8 G 26 H8 G 26 -3.793 0.078 -7.613
107 H1 G 26 H1 G 26 2.291 -0.694 -5.704
108 1H2 G 26 H21 G 26 3.101 0.109 -8.979
109 2H2 G 26 H22 G 26 3.666 -0.327 -7.382
110 1H5* A 27 1H5* A 27 0.171 -1.832 -12.612
111 2H5* A 27 2H5* A 27 0.419 -3.370 -13.460
112 H4* A 27 H4* A 27 2.513 -2.694 -12.631
113 H3* A 27 H3* A 27 1.366 -4.942 -10.988
114 1H2* A 27 1H2* A 27 3.387 -4.907 -9.696
115 2HO* A 27 2HO* A 27 4.859 -4.631 -11.429
116 H1* A 27 H1* A 27 3.559 -2.088 -9.570
117 H8 A 27 H8 A 27 -0.007 -3.086 -9.055
118 1H6 A 27 H61 A 27 0.120 -3.944 -4.262
119 2H6 A 27 H62 A 27 1.420 -4.044 -3.098
120 H2 A 27 H2 A 27 5.244 -3.359 -5.346
121 1H5* G 28 1H5* G 28 5.834 -8.369 -11.878
122 2H5* G 28 2H5* G 28 4.548 -8.222 -10.662
123 H4* G 28 H4* G 28 7.065 -6.581 -10.898
124 H3* G 28 H3* G 28 6.233 -8.720 -8.967
125 1H2* G 28 1H2* G 28 7.213 -7.488 -7.166
126 2HO* G 28 2HO* G 28 9.136 -6.829 -8.101
127 H1* G 28 H1* G 28 6.343 -4.951 -7.997
128 H8 G 28 H8 G 28 3.275 -6.646 -8.624
129 H1 G 28 H1 G 28 4.550 -6.580 -2.325
130 1H2 G 28 H21 G 28 7.795 -5.842 -3.308
131 2H2 G 28 H22 G 28 6.683 -6.139 -1.991
132 1H5* C 29 1H5* C 29 11.062 -7.838 -6.840
133 2H5* C 29 2H5* C 29 11.235 -9.466 -7.525
134 H4* C 29 H4* C 29 11.344 -9.349 -5.040
135 H3* C 29 H3* C 29 9.305 -11.110 -6.380
136 1H2* C 29 1H2* C 29 8.533 -11.790 -4.232
137 2HO* C 29 2HO* C 29 10.545 -12.173 -3.262
138 H1* C 29 H1* C 29 8.888 -9.232 -2.983
139 1H4 C 29 H41 C 29 2.802 -9.695 -5.582
140 2H4 C 29 H42 C 29 2.614 -9.622 -3.846
141 H5 C 29 H5 C 29 4.962 -9.674 -6.676
142 H6 C 29 H6 C 29 7.373 -9.601 -6.325
143 1H5* C 30 1H5* C 30 9.305 -14.537 -7.822
144 2H5* C 30 2H5* C 30 8.558 -12.928 -7.872
145 H4* C 30 H4* C 30 7.203 -15.247 -7.712
146 H3* C 30 H3* C 30 6.341 -12.709 -7.858
147 1H2* C 30 1H2* C 30 6.613 -12.175 -5.516
148 2HO* C 30 2HO* C 30 4.033 -13.351 -5.810
149 H1* C 30 H1* C 30 5.443 -14.920 -4.827
150 1H4 C 30 H41 C 30 7.832 -12.313 0.680
151 2H4 C 30 H42 C 30 8.768 -13.791 0.632
152 H5 C 30 H5 C 30 6.426 -11.588 -1.158
153 H6 C 30 H6 C 30 5.651 -12.111 -3.401
154 1H5* U 31 1H5* U 31 3.821 -16.967 -7.757
155 2H5* U 31 2H5* U 31 5.385 -16.724 -6.955
156 H4* U 31 H4* U 31 4.702 -18.870 -8.961
157 H3* U 31 H3* U 31 3.953 -19.069 -6.388
158 1H2* U 31 1H2* U 31 6.129 -18.693 -5.404
159 2HO* U 31 2HO* U 31 5.964 -21.480 -5.988
160 H1* U 31 H1* U 31 7.336 -20.492 -7.568
161 H3 U 31 H3 U 31 11.495 -19.874 -6.053
162 H5 U 31 H5 U 31 9.756 -16.079 -5.544
163 H6 U 31 H6 U 31 7.680 -17.008 -6.342
164 1H5* G 32 1H5* G 32 0.439 -21.466 -6.461
165 2H5* G 32 2H5* G 32 0.583 -20.118 -5.316
166 H4* G 32 H4* G 32 1.466 -21.641 -3.628
167 H3* G 32 H3* G 32 2.237 -23.450 -5.420
168 1H2* G 32 1H2* G 32 0.048 -23.953 -6.327
169 2HO* G 32 2HO* G 32 -0.604 -25.938 -5.333
170 H1* G 32 H1* G 32 -1.074 -24.055 -3.486
171 H8 G 32 H8 G 32 -2.315 -21.438 -5.804
172 H1 G 32 H1 G 32 -5.836 -26.818 -5.950
173 1H2 G 32 H21 G 32 -3.203 -28.214 -4.170
174 2H2 G 32 H22 G 32 -4.771 -28.443 -4.910
175 1H5* G 33 1H5* G 33 2.597 -23.935 0.276
176 2H5* G 33 2H5* G 33 1.754 -24.687 -1.093
177 H4* G 33 H4* G 33 1.919 -21.796 -1.337
178 H3* G 33 H3* G 33 1.567 -22.271 1.299
179 1H2* G 33 1H2* G 33 -0.357 -23.729 1.061
180 2HO* G 33 2HO* G 33 -1.205 -21.026 1.244
181 H1* G 33 H1* G 33 -1.382 -21.786 -1.082
182 H8 G 33 H8 G 33 -1.117 -25.524 -0.092
183 H1 G 33 H1 G 33 -6.325 -23.838 -3.470
184 1H2 G 33 H21 G 33 -4.872 -20.687 -3.540
185 2H2 G 33 H22 G 33 -6.215 -21.705 -4.009
186 1H5* G 34 1H5* G 34 0.475 -20.446 4.015
187 2H5* G 34 2H5* G 34 -0.048 -19.305 2.761
188 H4* G 34 H4* G 34 1.243 -18.830 5.315
189 H3* G 34 H3* G 34 -0.880 -17.669 4.154
190 1H2* G 34 1H2* G 34 0.304 -16.648 2.307
191 2HO* G 34 2HO* G 34 -0.692 -14.994 3.747
192 H1* G 34 H1* G 34 2.526 -15.860 4.264
193 H8 G 34 H8 G 34 1.861 -14.405 1.511
194 H1 G 34 H1 G 34 6.752 -18.254 -0.108
195 1H2 G 34 H21 G 34 5.945 -19.977 2.795
196 2H2 G 34 H22 G 34 6.982 -19.853 1.392
197 1H5* A 35 1H5* A 35 -3.801 -15.074 5.818
198 2H5* A 35 2H5* A 35 -3.999 -15.373 4.080
199 H4* A 35 H4* A 35 -2.442 -13.170 5.416
200 H3* A 35 H3* A 35 -5.032 -12.928 4.951
201 1H2* A 35 1H2* A 35 -5.003 -13.744 2.661
202 2HO* A 35 2HO* A 35 -4.538 -10.936 2.436
203 H1* A 35 H1* A 35 -2.608 -11.936 2.075
204 H8 A 35 H8 A 35 -2.911 -15.756 1.888
205 1H6 A 35 H61 A 35 -2.508 -16.189 -2.940
206 2H6 A 35 H62 A 35 -2.438 -15.027 -4.247
207 H2 A 35 H2 A 35 -2.707 -10.949 -2.381
208 1H5* G 36 1H5* G 36 -1.034 -9.572 5.046
209 2H5* G 36 2H5* G 36 -1.498 -11.046 4.175
210 H4* G 36 H4* G 36 0.429 -11.514 6.313
211 H3* G 36 H3* G 36 1.160 -9.486 4.234
212 1H2* G 36 1H2* G 36 3.294 -10.554 3.941
213 2HO* G 36 2HO* G 36 2.592 -12.392 6.000
214 H1* G 36 H1* G 36 2.291 -13.129 3.751
215 H8 G 36 H8 G 36 -0.483 -12.103 2.028
216 H1 G 36 H1 G 36 4.655 -10.116 -1.285
217 1H2 G 36 H21 G 36 6.381 -10.617 1.682
218 2H2 G 36 H22 G 36 6.436 -10.113 0.006
219 1H5* C 37 1H5* C 37 4.553 -9.408 5.512
220 2H5* C 37 2H5* C 37 4.834 -7.973 6.518
221 H4* C 37 H4* C 37 6.637 -8.049 5.046
222 H3* C 37 H3* C 37 4.631 -5.992 4.182
223 1H2* C 37 1H2* C 37 5.967 -5.500 2.256
224 2HO* C 37 2HO* C 37 8.073 -5.881 2.199
225 H1* C 37 H1* C 37 6.552 -8.156 1.602
226 1H4 C 37 H41 C 37 0.403 -7.290 -0.615
227 2H4 C 37 H42 C 37 1.413 -6.536 -1.830
228 H5 C 37 H5 C 37 1.272 -8.127 1.485
229 H6 C 37 H6 C 37 3.278 -8.411 2.841
230 1H5* U 38 1H5* U 38 7.666 -1.577 3.874
231 2H5* U 38 2H5* U 38 6.121 -2.063 3.149
232 H4* U 38 H4* U 38 8.902 -2.362 2.063
233 H3* U 38 H3* U 38 6.459 -0.891 1.130
234 1H2* U 38 1H2* U 38 7.053 -1.373 -1.146
235 2HO* U 38 2HO* U 38 9.142 -1.381 -1.525
236 H1* U 38 H1* U 38 7.631 -4.055 -0.734
237 H3 U 38 H3 U 38 3.560 -3.581 -2.857
238 H5 U 38 H5 U 38 2.754 -3.738 1.268
239 H6 U 38 H6 U 38 5.118 -3.522 1.665
240 1H5* C 39 1H5* C 39 9.541 0.796 -1.173
241 2H5* C 39 2H5* C 39 9.213 2.502 -1.532
242 H4* C 39 H4* C 39 9.313 0.999 -3.516
243 H3* C 39 H3* C 39 6.878 2.688 -3.016
244 1H2* C 39 1H2* C 39 5.870 1.775 -4.969
245 2HO* C 39 2HO* C 39 7.051 1.190 -6.629
246 H1* C 39 H1* C 39 6.774 -0.874 -4.584
247 1H4 C 39 H41 C 39 1.322 -0.502 -0.916
248 2H4 C 39 H42 C 39 0.746 -0.830 -2.534
249 H5 C 39 H5 C 39 3.636 0.011 -0.420
250 H6 C 39 H6 C 39 5.868 0.267 -1.366
251 1H5* U 40 1H5* U 40 6.289 5.719 -7.375
252 2H5* U 40 2H5* U 40 5.496 5.541 -5.796
253 H4* U 40 H4* U 40 5.281 3.822 -8.241
254 H3* U 40 H3* U 40 3.294 5.367 -6.609
255 1H2* U 40 1H2* U 40 1.645 3.661 -7.041
256 2HO* U 40 2HO* U 40 1.821 2.290 -8.679
257 H1* U 40 H1* U 40 3.292 1.538 -6.394
258 H3 U 40 H3 U 40 0.308 2.726 -3.003
259 H5 U 40 H5 U 40 4.084 4.277 -2.019
260 H6 U 40 H6 U 40 4.810 3.723 -4.248
261 1H5* C 41 1H5* C 41 -0.248 5.823 -10.820
262 2H5* C 41 2H5* C 41 -0.492 6.812 -9.369
263 H4* C 41 H4* C 41 -1.821 4.407 -10.207
264 H3* C 41 H3* C 41 -2.304 6.469 -8.078
265 1H2* C 41 1H2* C 41 -3.881 4.980 -7.039
266 2HO* C 41 2HO* C 41 -4.858 3.481 -8.166
267 H1* C 41 H1* C 41 -2.161 2.813 -7.088
268 1H4 C 41 H41 C 41 0.670 6.389 -2.389
269 2H4 C 41 H42 C 41 -0.854 5.922 -1.663
270 H5 C 41 H5 C 41 1.173 6.036 -4.736
271 H6 C 41 H6 C 41 0.336 5.124 -6.837
272 1H5* U 42 1H5* U 42 -7.283 6.361 -9.874
273 2H5* U 42 2H5* U 42 -5.898 6.840 -8.873
274 H4* U 42 H4* U 42 -7.874 4.642 -8.266
275 H3* U 42 H3* U 42 -7.694 7.456 -7.227
276 1H2* U 42 1H2* U 42 -8.290 6.655 -5.044
277 2HO* U 42 2HO* U 42 -8.843 4.195 -6.379
278 H1* U 42 H1* U 42 -6.596 4.434 -5.088
279 H3 U 42 H3 U 42 -4.978 7.604 -2.177
280 H5 U 42 H5 U 42 -3.235 8.428 -5.912
281 H6 U 42 H6 U 42 -4.775 6.858 -6.895
282 1H5* G 43 1H5* G 43 -11.071 5.741 -5.391
283 2H5* G 43 2H5* G 43 -12.394 6.917 -5.488
284 H4* G 43 H4* G 43 -11.960 6.159 -3.201
285 H3* G 43 H3* G 43 -11.580 9.084 -3.791
286 1H2* G 43 1H2* G 43 -11.022 9.419 -1.494
287 2HO* G 43 2HO* G 43 -12.092 6.803 -1.095
288 H1* G 43 H1* G 43 -9.602 6.951 -1.197
289 H8 G 43 H8 G 43 -8.350 8.573 -4.272
290 H1 G 43 H1 G 43 -5.990 11.225 1.089
291 1H2 G 43 H21 G 43 -8.491 9.433 2.698
292 2H2 G 43 H22 G 43 -7.148 10.545 2.837
293 1H5* G 44 1H5* G 44 -14.907 11.729 -0.922
294 2H5* G 44 2H5* G 44 -13.255 11.993 -1.515
295 H4* G 44 H4* G 44 -14.120 10.988 1.187
296 H3* G 44 H3* G 44 -12.921 13.578 0.275
297 1H2* G 44 1H2* G 44 -11.571 13.662 2.255
298 2HO* G 44 2HO* G 44 -13.191 11.484 3.135
299 H1* G 44 H1* G 44 -10.782 10.988 2.197
300 H8 G 44 H8 G 44 -10.699 11.592 -1.352
301 H1 G 44 H1 G 44 -6.051 14.862 1.651
302 1H2 G 44 H21 G 44 -7.871 14.194 4.529
303 2H2 G 44 H22 G 44 -6.464 14.947 3.813
304 1H5* C 45 1H5* C 45 -14.054 17.409 3.144
305 2H5* C 45 2H5* C 45 -12.774 17.158 1.941
306 H4* C 45 H4* C 45 -12.626 16.872 4.930
307 H3* C 45 H3* C 45 -11.388 18.791 2.992
308 1H2* C 45 1H2* C 45 -9.367 18.805 4.296
309 2HO* C 45 2HO* C 45 -9.625 18.569 6.387
310 H1* C 45 H1* C 45 -9.184 16.054 4.547
311 1H4 C 45 H41 C 45 -7.673 16.944 -1.805
312 2H4 C 45 H42 C 45 -6.305 17.639 -0.967
313 H5 C 45 H5 C 45 -9.679 16.204 -0.662
314 H6 C 45 H6 C 45 -10.764 15.965 1.508
315 1H5* C 46 1H5* C 46 -10.347 20.499 6.327
316 2H5* C 46 2H5* C 46 -10.931 22.165 6.504
317 H4* C 46 H4* C 46 -8.607 22.221 6.843
318 H3* C 46 H3* C 46 -9.369 23.325 4.157
319 1H2* C 46 1H2* C 46 -7.054 23.737 3.707
320 2HO* C 46 2HO* C 46 -6.674 23.149 6.473
321 H1* C 46 H1* C 46 -6.122 21.297 4.755
322 1H4 C 46 H41 C 46 -8.329 19.828 -1.290
323 2H4 C 46 H42 C 46 -6.670 20.334 -1.515
324 H5 C 46 H5 C 46 -9.475 19.976 0.846
325 H6 C 46 H6 C 46 -9.251 20.635 3.186
326 H3T C 46 H3T C 46 -9.922 24.504 5.905
327 1H ARG 47 3H ARG 47 -0.113 -3.175 2.142
328 2H ARG 47 2H ARG 47 0.651 -4.321 1.148
329 3H ARG 47 1H ARG 47 -0.374 -3.151 0.465
330 HA ARG 47 HA ARG 47 -2.290 -4.106 1.512
331 1HB ARG 47 2HB ARG 47 -0.477 -5.713 -0.198
332 2HB ARG 47 1HB ARG 47 -1.761 -6.619 0.601
333 1HG ARG 47 2HG ARG 47 -2.886 -5.946 -1.306
334 2HG ARG 47 1HG ARG 47 -3.247 -4.580 -0.250
335 1HD ARG 47 2HD ARG 47 -1.717 -3.179 -1.308
336 2HD ARG 47 1HD ARG 47 -0.747 -4.526 -1.909
337 HE ARG 47 HE ARG 47 -3.116 -4.849 -3.257
338 1HH1 ARG 47 1HH1 ARG 47 -3.111 -1.780 -2.597
339 2HH1 ARG 47 2HH1 ARG 47 -2.551 -1.162 -4.113
340 1HH2 ARG 47 1HH2 ARG 47 -1.404 -4.230 -5.244
341 2HH2 ARG 47 2HH2 ARG 47 -1.606 -2.558 -5.625
No H/Q in entry = 341
Start of MODEL 9
1 1H5* G 16 1H5* G 16 5.573 16.579 -4.982
2 2H5* G 16 2H5* G 16 6.907 17.618 -5.508
3 H4* G 16 H4* G 16 7.516 18.035 -3.191
4 H3* G 16 H3* G 16 5.322 16.105 -2.512
5 1H2* G 16 1H2* G 16 4.674 17.489 -0.666
6 2HO* G 16 2HO* G 16 6.754 18.043 0.085
7 H1* G 16 H1* G 16 4.841 19.918 -2.032
8 H8 G 16 H8 G 16 3.524 17.477 -4.502
9 H1 G 16 H1 G 16 -0.912 19.464 -0.291
10 1H2 G 16 H21 G 16 1.788 20.765 1.459
11 2H2 G 16 H22 G 16 0.056 20.533 1.374
12 H5T G 16 H5T G 16 8.322 16.164 -4.374
13 1H5* G 17 1H5* G 17 5.737 14.440 2.170
14 2H5* G 17 2H5* G 17 4.459 14.604 0.949
15 H4* G 17 H4* G 17 5.219 16.581 3.093
16 H3* G 17 H3* G 17 2.891 14.712 2.829
17 1H2* G 17 1H2* G 17 1.435 16.405 3.725
18 2HO* G 17 2HO* G 17 3.817 17.920 4.166
19 H1* G 17 H1* G 17 2.365 18.451 2.110
20 H8 G 17 H8 G 17 2.797 15.947 -0.380
21 H1 G 17 H1 G 17 -3.448 16.618 0.993
22 1H2 G 17 H21 G 17 -2.331 18.269 3.832
23 2H2 G 17 H22 G 17 -3.694 17.703 2.892
24 1H5* C 18 1H5* C 18 1.978 16.325 6.277
25 2H5* C 18 2H5* C 18 1.917 15.086 7.545
26 H4* C 18 H4* C 18 -0.113 16.343 7.573
27 H3* C 18 H3* C 18 -0.428 13.512 6.607
28 1H2* C 18 1H2* C 18 -2.776 13.910 6.359
29 2HO* C 18 2HO* C 18 -2.568 15.371 8.424
30 H1* C 18 H1* C 18 -2.506 16.510 5.283
31 1H4 C 18 H41 C 18 -1.698 12.479 0.132
32 2H4 C 18 H42 C 18 -3.428 12.688 0.280
33 H5 C 18 H5 C 18 -0.122 13.334 1.768
34 H6 C 18 H6 C 18 0.104 14.571 3.858
35 1H5* C 19 1H5* C 19 -2.374 10.247 8.939
36 2H5* C 19 2H5* C 19 -2.239 10.004 7.186
37 H4* C 19 H4* C 19 -4.379 11.363 8.771
38 H3* C 19 H3* C 19 -4.328 9.107 6.809
39 1H2* C 19 1H2* C 19 -6.446 9.792 5.906
40 2HO* C 19 2HO* C 19 -7.104 10.518 8.190
41 H1* C 19 H1* C 19 -5.829 12.474 5.673
42 1H4 C 19 H41 C 19 -2.191 9.800 0.875
43 2H4 C 19 H42 C 19 -3.830 9.643 0.281
44 H5 C 19 H5 C 19 -1.667 10.560 3.118
45 H6 C 19 H6 C 19 -2.609 11.315 5.236
46 1H5* A 20 1H5* A 20 -8.180 8.876 7.652
47 2H5* A 20 2H5* A 20 -8.501 7.287 8.378
48 H4* A 20 H4* A 20 -9.989 7.560 6.560
49 H3* A 20 H3* A 20 -7.789 5.593 5.996
50 1H2* A 20 1H2* A 20 -8.685 5.249 3.809
51 2HO* A 20 2HO* A 20 -10.793 5.237 3.665
52 H1* A 20 H1* A 20 -9.332 7.958 3.319
53 H8 A 20 H8 A 20 -5.946 7.818 4.895
54 1H6 A 20 H61 A 20 -3.278 7.167 0.875
55 2H6 A 20 H62 A 20 -3.685 6.781 -0.783
56 H2 A 20 H2 A 20 -8.153 6.380 -0.972
57 1H5* G 21 1H5* G 21 -9.041 1.346 4.549
58 2H5* G 21 2H5* G 21 -8.029 2.750 4.153
59 H4* G 21 H4* G 21 -10.643 2.188 2.778
60 H3* G 21 H3* G 21 -7.974 0.982 2.125
61 1H2* G 21 1H2* G 21 -8.421 1.343 -0.221
62 2HO* G 21 2HO* G 21 -10.904 1.091 0.422
63 H1* G 21 H1* G 21 -9.168 3.978 0.072
64 H8 G 21 H8 G 21 -6.753 3.696 2.802
65 H1 G 21 H1 G 21 -3.889 3.602 -2.952
66 1H2 G 21 H21 G 21 -7.087 3.042 -4.181
67 2H2 G 21 H22 G 21 -5.385 3.245 -4.531
68 1H5* A 22 1H5* A 22 -10.466 -0.471 -0.823
69 2H5* A 22 2H5* A 22 -10.196 -2.216 -0.991
70 H4* A 22 H4* A 22 -9.878 -0.961 -3.086
71 H3* A 22 H3* A 22 -7.514 -2.457 -1.970
72 1H2* A 22 1H2* A 22 -6.286 -1.830 -3.934
73 2HO* A 22 2HO* A 22 -7.529 -1.850 -5.675
74 H1* A 22 H1* A 22 -7.174 0.835 -3.888
75 H8 A 22 H8 A 22 -6.536 -0.259 -0.352
76 1H6 A 22 H61 A 22 -1.797 0.798 -0.099
77 2H6 A 22 H62 A 22 -0.593 1.203 -1.302
78 H2 A 22 H2 A 22 -2.674 1.202 -5.282
79 1H5* U 23 1H5* U 23 -9.359 -6.164 -5.801
80 2H5* U 23 2H5* U 23 -8.514 -5.505 -4.387
81 H4* U 23 H4* U 23 -8.792 -3.443 -6.328
82 H3* U 23 H3* U 23 -8.743 -5.672 -7.869
83 1H2* U 23 1H2* U 23 -6.672 -6.572 -6.998
84 2HO* U 23 2HO* U 23 -4.989 -5.855 -8.469
85 H1* U 23 H1* U 23 -5.579 -3.708 -6.982
86 H3 U 23 H3 U 23 -1.602 -5.541 -5.839
87 H5 U 23 H5 U 23 -4.224 -6.743 -2.783
88 H6 U 23 H6 U 23 -6.045 -5.906 -4.123
89 1H5* U 25 1H5* U 25 -11.757 -1.674 -7.254
90 2H5* U 25 2H5* U 25 -11.658 -1.921 -9.008
91 H4* U 25 H4* U 25 -10.420 -0.039 -9.357
92 H3* U 25 H3* U 25 -8.774 -0.659 -7.267
93 1H2* U 25 1H2* U 25 -10.204 0.263 -5.546
94 2HO* U 25 2HO* U 25 -9.416 2.388 -5.119
95 H1* U 25 H1* U 25 -10.823 2.499 -7.552
96 H3 U 25 H3 U 25 -13.686 4.734 -4.954
97 H5 U 25 H5 U 25 -14.083 0.791 -3.550
98 H6 U 25 H6 U 25 -12.427 0.125 -5.168
99 1H5* G 26 1H5* G 26 -6.610 -2.480 -10.117
100 2H5* G 26 2H5* G 26 -6.112 -1.974 -8.491
101 H4* G 26 H4* G 26 -4.901 -1.026 -11.087
102 H3* G 26 H3* G 26 -4.028 -3.224 -9.244
103 1H2* G 26 1H2* G 26 -1.740 -2.528 -9.514
104 2HO* G 26 2HO* G 26 -2.715 -0.661 -11.443
105 H1* G 26 H1* G 26 -2.218 0.164 -9.122
106 H8 G 26 H8 G 26 -4.689 -1.655 -6.987
107 H1 G 26 H1 G 26 1.210 -1.364 -4.450
108 1H2 G 26 H21 G 26 2.152 -0.230 -7.594
109 2H2 G 26 H22 G 26 2.639 -0.639 -5.965
110 1H5* A 27 1H5* A 27 -0.415 -5.884 -11.552
111 2H5* A 27 2H5* A 27 -0.800 -5.319 -9.915
112 H4* A 27 H4* A 27 0.962 -3.871 -11.889
113 H3* A 27 H3* A 27 1.712 -5.836 -9.754
114 1H2* A 27 1H2* A 27 3.578 -4.451 -9.138
115 2HO* A 27 2HO* A 27 4.493 -3.377 -10.720
116 H1* A 27 H1* A 27 2.159 -2.074 -9.075
117 H8 A 27 H8 A 27 -0.441 -4.387 -7.953
118 1H6 A 27 H61 A 27 0.819 -4.966 -3.301
119 2H6 A 27 H62 A 27 2.242 -4.536 -2.378
120 H2 A 27 H2 A 27 5.096 -2.562 -5.228
121 1H5* G 28 1H5* G 28 5.223 -5.026 -11.802
122 2H5* G 28 2H5* G 28 6.236 -6.466 -12.024
123 H4* G 28 H4* G 28 7.394 -4.686 -10.816
124 H3* G 28 H3* G 28 6.947 -7.285 -9.375
125 1H2* G 28 1H2* G 28 8.079 -6.377 -7.470
126 2HO* G 28 2HO* G 28 9.513 -4.799 -7.641
127 H1* G 28 H1* G 28 6.863 -3.846 -7.591
128 H8 G 28 H8 G 28 4.231 -6.360 -8.374
129 H1 G 28 H1 G 28 5.532 -5.901 -2.097
130 1H2 G 28 H21 G 28 8.301 -4.077 -3.124
131 2H2 G 28 H22 G 28 7.383 -4.744 -1.793
132 1H5* C 29 1H5* C 29 12.023 -8.549 -8.016
133 2H5* C 29 2H5* C 29 10.437 -9.194 -7.551
134 H4* C 29 H4* C 29 12.028 -6.970 -6.347
135 H3* C 29 H3* C 29 10.782 -9.482 -5.281
136 1H2* C 29 1H2* C 29 10.371 -8.374 -3.182
137 2HO* C 29 2HO* C 29 11.837 -6.187 -4.293
138 H1* C 29 H1* C 29 9.271 -6.092 -4.293
139 1H4 C 29 H41 C 29 4.515 -10.527 -5.321
140 2H4 C 29 H42 C 29 4.437 -10.225 -3.600
141 H5 C 29 H5 C 29 6.279 -9.652 -6.734
142 H6 C 29 H6 C 29 8.325 -8.326 -6.778
143 1H5* C 30 1H5* C 30 12.501 -8.197 -1.960
144 2H5* C 30 2H5* C 30 13.951 -9.197 -1.748
145 H4* C 30 H4* C 30 12.738 -8.866 0.337
146 H3* C 30 H3* C 30 13.838 -11.234 -0.360
147 1H2* C 30 1H2* C 30 11.839 -12.240 -1.266
148 2HO* C 30 2HO* C 30 11.953 -12.705 1.531
149 H1* C 30 H1* C 30 10.277 -10.985 1.052
150 1H4 C 30 H41 C 30 5.925 -12.377 -3.750
151 2H4 C 30 H42 C 30 5.326 -13.132 -2.290
152 H5 C 30 H5 C 30 8.056 -11.226 -3.859
153 H6 C 30 H6 C 30 10.026 -10.552 -2.588
154 1H5* U 31 1H5* U 31 16.928 -12.274 2.544
155 2H5* U 31 2H5* U 31 17.103 -12.996 0.933
156 H4* U 31 H4* U 31 15.302 -13.704 3.172
157 H3* U 31 H3* U 31 17.331 -15.114 2.108
158 1H2* U 31 1H2* U 31 16.436 -15.311 -0.129
159 2HO* U 31 2HO* U 31 16.574 -17.464 1.049
160 H1* U 31 H1* U 31 13.676 -15.841 1.088
161 H3 U 31 H3 U 31 12.043 -16.341 -3.068
162 H5 U 31 H5 U 31 14.195 -12.737 -3.297
163 H6 U 31 H6 U 31 14.955 -13.132 -1.047
164 1H5* G 32 1H5* G 32 18.045 -18.988 4.393
165 2H5* G 32 2H5* G 32 17.670 -17.829 3.103
166 H4* G 32 H4* G 32 15.450 -18.535 2.946
167 H3* G 32 H3* G 32 15.140 -18.850 5.551
168 1H2* G 32 1H2* G 32 16.709 -20.686 5.827
169 2HO* G 32 2HO* G 32 15.354 -22.630 5.884
170 H1* G 32 H1* G 32 15.477 -22.072 3.396
171 H8 G 32 H8 G 32 19.044 -20.865 3.517
172 H1 G 32 H1 G 32 18.344 -27.126 4.808
173 1H2 G 32 H21 G 32 14.955 -26.404 4.930
174 2H2 G 32 H22 G 32 16.213 -27.609 5.066
175 1H5* G 33 1H5* G 33 13.386 -19.010 1.802
176 2H5* G 33 2H5* G 33 11.927 -18.209 1.191
177 H4* G 33 H4* G 33 12.081 -20.311 0.135
178 H3* G 33 H3* G 33 9.758 -19.669 1.387
179 1H2* G 33 1H2* G 33 10.187 -20.919 3.415
180 2HO* G 33 2HO* G 33 9.226 -23.099 3.012
181 H1* G 33 H1* G 33 11.373 -23.116 1.632
182 H8 G 33 H8 G 33 11.887 -21.240 4.989
183 H1 G 33 H1 G 33 13.224 -27.530 5.001
184 1H2 G 33 H21 G 33 12.394 -27.391 1.634
185 2H2 G 33 H22 G 33 12.927 -28.367 2.985
186 1H5* G 34 1H5* G 34 5.373 -21.798 0.911
187 2H5* G 34 2H5* G 34 5.762 -20.435 -0.157
188 H4* G 34 H4* G 34 6.085 -20.580 2.837
189 H3* G 34 H3* G 34 3.761 -19.931 1.671
190 1H2* G 34 1H2* G 34 4.643 -18.192 0.226
191 2HO* G 34 2HO* G 34 4.119 -16.196 1.267
192 H1* G 34 H1* G 34 6.283 -17.201 2.619
193 H8 G 34 H8 G 34 5.382 -16.573 -0.864
194 H1 G 34 H1 G 34 11.475 -14.940 0.373
195 1H2 G 34 H21 G 34 11.031 -16.730 3.311
196 2H2 G 34 H22 G 34 12.101 -15.772 2.313
197 1H5* A 35 1H5* A 35 1.716 -17.117 5.594
198 2H5* A 35 2H5* A 35 3.139 -17.078 4.534
199 H4* A 35 H4* A 35 3.209 -17.407 7.533
200 H3* A 35 H3* A 35 3.454 -14.910 5.879
201 1H2* A 35 1H2* A 35 5.186 -14.150 7.353
202 2HO* A 35 2HO* A 35 4.505 -16.381 9.002
203 H1* A 35 H1* A 35 6.498 -16.631 7.542
204 H8 A 35 H8 A 35 5.175 -15.762 4.067
205 1H6 A 35 H61 A 35 9.226 -13.690 2.326
206 2H6 A 35 H62 A 35 10.757 -13.258 3.054
207 H2 A 35 H2 A 35 10.522 -14.420 7.385
208 1H5* G 36 1H5* G 36 2.140 -11.120 6.339
209 2H5* G 36 2H5* G 36 1.951 -11.624 4.649
210 H4* G 36 H4* G 36 4.332 -12.304 6.366
211 H3* G 36 H3* G 36 3.902 -9.879 4.661
212 1H2* G 36 1H2* G 36 6.154 -10.062 3.837
213 2HO* G 36 2HO* G 36 7.669 -11.160 4.885
214 H1* G 36 H1* G 36 6.016 -12.766 3.267
215 H8 G 36 H8 G 36 2.681 -12.396 2.331
216 H1 G 36 H1 G 36 6.293 -8.657 -1.449
217 1H2 G 36 H21 G 36 8.742 -9.113 0.966
218 2H2 G 36 H22 G 36 8.291 -8.388 -0.561
219 1H5* C 37 1H5* C 37 7.373 -8.940 5.668
220 2H5* C 37 2H5* C 37 7.417 -7.502 6.706
221 H4* C 37 H4* C 37 8.934 -7.154 4.924
222 H3* C 37 H3* C 37 6.436 -5.501 4.674
223 1H2* C 37 1H2* C 37 7.292 -4.574 2.647
224 2HO* C 37 2HO* C 37 9.399 -4.143 3.116
225 H1* C 37 H1* C 37 8.409 -6.988 1.669
226 1H4 C 37 H41 C 37 2.072 -7.132 -0.156
227 2H4 C 37 H42 C 37 2.895 -6.257 -1.428
228 H5 C 37 H5 C 37 3.169 -7.817 1.898
229 H6 C 37 H6 C 37 5.274 -7.808 3.132
230 1H5* U 38 1H5* U 38 7.634 -0.713 4.078
231 2H5* U 38 2H5* U 38 6.523 -1.951 3.459
232 H4* U 38 H4* U 38 9.177 -1.249 2.211
233 H3* U 38 H3* U 38 6.468 -0.092 1.643
234 1H2* U 38 1H2* U 38 6.944 -0.179 -0.710
235 2HO* U 38 2HO* U 38 9.591 -0.885 0.094
236 H1* U 38 H1* U 38 7.973 -2.764 -0.698
237 H3 U 38 H3 U 38 3.738 -2.696 -2.535
238 H5 U 38 H5 U 38 3.247 -3.461 1.573
239 H6 U 38 H6 U 38 5.580 -2.949 1.870
240 1H5* C 39 1H5* C 39 7.754 4.161 -1.403
241 2H5* C 39 2H5* C 39 6.281 3.226 -1.077
242 H4* C 39 H4* C 39 8.435 2.690 -3.104
243 H3* C 39 H3* C 39 5.541 3.444 -3.341
244 1H2* C 39 1H2* C 39 5.353 2.033 -5.281
245 2HO* C 39 2HO* C 39 7.374 2.437 -6.240
246 H1* C 39 H1* C 39 6.594 -0.159 -4.144
247 1H4 C 39 H41 C 39 0.808 -0.117 -1.012
248 2H4 C 39 H42 C 39 0.395 -0.625 -2.634
249 H5 C 39 H5 C 39 3.014 0.672 -0.400
250 H6 C 39 H6 C 39 5.272 1.117 -1.213
251 1H5* U 40 1H5* U 40 6.299 4.560 -6.987
252 2H5* U 40 2H5* U 40 5.428 6.035 -7.455
253 H4* U 40 H4* U 40 4.557 3.982 -8.509
254 H3* U 40 H3* U 40 2.705 5.619 -6.792
255 1H2* U 40 1H2* U 40 0.953 4.056 -7.299
256 2HO* U 40 2HO* U 40 0.970 3.195 -9.228
257 H1* U 40 H1* U 40 2.537 1.760 -6.985
258 H3 U 40 H3 U 40 -0.580 2.135 -3.584
259 H5 U 40 H5 U 40 2.951 3.957 -2.219
260 H6 U 40 H6 U 40 3.813 3.798 -4.461
261 1H5* C 41 1H5* C 41 0.622 4.926 -10.310
262 2H5* C 41 2H5* C 41 -0.330 6.339 -10.809
263 H4* C 41 H4* C 41 -1.735 4.389 -10.491
264 H3* C 41 H3* C 41 -2.203 6.667 -8.578
265 1H2* C 41 1H2* C 41 -4.005 5.386 -7.631
266 2HO* C 41 2HO* C 41 -4.262 4.434 -10.034
267 H1* C 41 H1* C 41 -2.590 2.956 -7.599
268 1H4 C 41 H41 C 41 -0.398 6.163 -2.275
269 2H4 C 41 H42 C 41 -1.857 5.354 -1.751
270 H5 C 41 H5 C 41 0.313 6.228 -4.592
271 H6 C 41 H6 C 41 -0.231 5.526 -6.862
272 1H5* U 42 1H5* U 42 -5.993 5.437 -10.079
273 2H5* U 42 2H5* U 42 -6.937 6.886 -10.472
274 H4* U 42 H4* U 42 -8.200 5.435 -9.031
275 H3* U 42 H3* U 42 -7.344 8.019 -7.737
276 1H2* U 42 1H2* U 42 -8.619 7.339 -5.809
277 2HO* U 42 2HO* U 42 -10.171 6.183 -7.486
278 H1* U 42 H1* U 42 -7.679 4.687 -5.844
279 H3 U 42 H3 U 42 -5.807 6.633 -2.181
280 H5 U 42 H5 U 42 -3.373 7.797 -5.403
281 H6 U 42 H6 U 42 -5.033 6.885 -6.889
282 1H5* G 43 1H5* G 43 -11.415 7.670 -6.852
283 2H5* G 43 2H5* G 43 -12.185 9.242 -7.134
284 H4* G 43 H4* G 43 -12.659 8.505 -4.907
285 H3* G 43 H3* G 43 -10.793 10.866 -5.033
286 1H2* G 43 1H2* G 43 -10.829 10.902 -2.630
287 2HO* G 43 2HO* G 43 -12.596 10.300 -1.642
288 H1* G 43 H1* G 43 -10.615 8.104 -2.340
289 H8 G 43 H8 G 43 -8.327 9.111 -5.099
290 H1 G 43 H1 G 43 -5.952 10.329 0.751
291 1H2 G 43 H21 G 43 -9.197 9.746 1.840
292 2H2 G 43 H22 G 43 -7.550 10.165 2.260
293 1H5* G 44 1H5* G 44 -13.907 11.793 -2.251
294 2H5* G 44 2H5* G 44 -14.327 13.509 -2.411
295 H4* G 44 H4* G 44 -13.709 12.891 -0.124
296 H3* G 44 H3* G 44 -11.994 14.926 -1.527
297 1H2* G 44 1H2* G 44 -10.663 15.095 0.445
298 2HO* G 44 2HO* G 44 -12.787 13.688 1.731
299 H1* G 44 H1* G 44 -10.801 12.319 1.114
300 H8 G 44 H8 G 44 -9.941 12.686 -2.493
301 H1 G 44 H1 G 44 -4.935 13.584 1.441
302 1H2 G 44 H21 G 44 -7.335 13.745 3.942
303 2H2 G 44 H22 G 44 -5.641 13.820 3.515
304 1H5* C 45 1H5* C 45 -11.722 19.149 0.934
305 2H5* C 45 2H5* C 45 -10.668 18.059 0.012
306 H4* C 45 H4* C 45 -10.934 18.169 3.016
307 H3* C 45 H3* C 45 -8.900 19.410 1.195
308 1H2* C 45 1H2* C 45 -7.161 18.818 2.747
309 2HO* C 45 2HO* C 45 -7.653 18.755 4.801
310 H1* C 45 H1* C 45 -8.009 16.204 3.135
311 1H4 C 45 H41 C 45 -5.410 15.984 -2.917
312 2H4 C 45 H42 C 45 -4.015 16.101 -1.869
313 H5 C 45 H5 C 45 -7.683 16.201 -2.112
314 H6 C 45 H6 C 45 -9.075 16.587 -0.147
315 1H5* C 46 1H5* C 46 -7.664 20.937 4.625
316 2H5* C 46 2H5* C 46 -7.777 22.707 4.633
317 H4* C 46 H4* C 46 -5.598 22.212 5.305
318 H3* C 46 H3* C 46 -5.652 23.114 2.441
319 1H2* C 46 1H2* C 46 -3.278 22.822 2.335
320 2HO* C 46 2HO* C 46 -2.743 23.694 4.369
321 H1* C 46 H1* C 46 -3.224 20.383 3.739
322 1H4 C 46 H41 C 46 -4.973 18.760 -2.415
323 2H4 C 46 H42 C 46 -3.224 18.751 -2.413
324 H5 C 46 H5 C 46 -6.290 19.515 -0.522
325 H6 C 46 H6 C 46 -6.186 20.406 1.748
326 H3T C 46 H3T C 46 -4.938 24.931 3.346
327 1H ARG 47 3H ARG 47 -0.513 -6.513 2.740
328 2H ARG 47 2H ARG 47 -2.072 -7.151 2.519
329 3H ARG 47 1H ARG 47 -0.767 -7.764 1.621
330 HA ARG 47 HA ARG 47 -2.123 -6.318 0.250
331 1HB ARG 47 2HB ARG 47 -2.272 -4.822 2.640
332 2HB ARG 47 1HB ARG 47 -1.377 -3.815 1.502
333 1HG ARG 47 2HG ARG 47 -3.834 -5.214 0.514
334 2HG ARG 47 1HG ARG 47 -4.041 -3.795 1.543
335 1HD ARG 47 2HD ARG 47 -2.419 -2.591 -0.009
336 2HD ARG 47 1HD ARG 47 -2.587 -3.967 -1.102
337 HE ARG 47 HE ARG 47 -4.814 -2.139 -0.327
338 1HH1 ARG 47 1HH2 ARG 47 -6.267 -4.364 -1.066
339 2HH1 ARG 47 2HH2 ARG 47 -6.274 -4.398 -2.796
340 1HH2 ARG 47 1HH1 ARG 47 -3.527 -2.288 -3.104
341 2HH2 ARG 47 2HH1 ARG 47 -4.698 -3.237 -3.956
No H/Q in entry = 341
Start of MODEL 10
1 1H5* G 16 1H5* G 16 3.577 21.649 -4.956
2 2H5* G 16 2H5* G 16 1.828 21.374 -4.895
3 H4* G 16 H4* G 16 3.487 23.037 -3.010
4 H3* G 16 H3* G 16 2.219 20.333 -2.714
5 1H2* G 16 1H2* G 16 1.616 20.872 -0.453
6 2HO* G 16 2HO* G 16 3.513 21.977 0.160
7 H1* G 16 H1* G 16 0.641 23.416 -1.010
8 H8 G 16 H8 G 16 -0.215 21.307 -3.965
9 H1 G 16 H1 G 16 -4.159 20.424 1.036
10 1H2 G 16 H21 G 16 -1.798 22.242 2.816
11 2H2 G 16 H22 G 16 -3.324 21.386 2.833
12 H5T G 16 H5T G 16 2.049 23.945 -4.902
13 1H5* G 17 1H5* G 17 4.814 18.455 1.639
14 2H5* G 17 2H5* G 17 3.388 17.920 0.725
15 H4* G 17 H4* G 17 3.580 19.845 3.010
16 H3* G 17 H3* G 17 2.067 17.299 2.543
17 1H2* G 17 1H2* G 17 0.241 18.152 3.860
18 2HO* G 17 2HO* G 17 0.449 19.858 5.190
19 H1* G 17 H1* G 17 0.141 20.623 2.619
20 H8 G 17 H8 G 17 1.107 18.806 -0.316
21 H1 G 17 H1 G 17 -4.780 17.058 1.591
22 1H2 G 17 H21 G 17 -3.924 18.601 4.580
23 2H2 G 17 H22 G 17 -5.128 17.723 3.663
24 1H5* C 18 1H5* C 18 1.076 17.961 6.317
25 2H5* C 18 2H5* C 18 1.640 16.607 7.315
26 H4* C 18 H4* C 18 -0.680 17.002 7.746
27 H3* C 18 H3* C 18 -0.110 14.438 6.279
28 1H2* C 18 1H2* C 18 -2.453 13.962 6.303
29 2HO* C 18 2HO* C 18 -3.250 14.462 8.237
30 H1* C 18 H1* C 18 -3.284 16.628 5.789
31 1H4 C 18 H41 C 18 -2.019 13.918 -0.102
32 2H4 C 18 H42 C 18 -3.720 13.636 0.194
33 H5 C 18 H5 C 18 -0.539 14.901 1.550
34 H6 C 18 H6 C 18 -0.397 15.803 3.813
35 1H5* C 19 1H5* C 19 -2.005 10.568 8.758
36 2H5* C 19 2H5* C 19 -1.901 11.185 7.096
37 H4* C 19 H4* C 19 -4.249 11.479 8.968
38 H3* C 19 H3* C 19 -3.760 9.519 6.746
39 1H2* C 19 1H2* C 19 -6.069 9.731 6.093
40 2HO* C 19 2HO* C 19 -7.582 10.628 7.380
41 H1* C 19 H1* C 19 -6.110 12.502 6.162
42 1H4 C 19 H41 C 19 -2.569 11.169 0.753
43 2H4 C 19 H42 C 19 -4.224 10.883 0.268
44 H5 C 19 H5 C 19 -1.931 11.652 3.042
45 H6 C 19 H6 C 19 -2.753 11.947 5.320
46 1H5* A 20 1H5* A 20 -7.233 8.095 8.214
47 2H5* A 20 2H5* A 20 -7.143 6.341 8.465
48 H4* A 20 H4* A 20 -8.964 6.916 6.982
49 H3* A 20 H3* A 20 -6.717 5.342 5.746
50 1H2* A 20 1H2* A 20 -7.946 5.326 3.688
51 2HO* A 20 2HO* A 20 -10.061 5.342 3.728
52 H1* A 20 H1* A 20 -8.762 8.020 3.844
53 H8 A 20 H8 A 20 -5.290 8.297 4.893
54 1H6 A 20 H61 A 20 -3.047 8.084 0.575
55 2H6 A 20 H62 A 20 -3.573 7.606 -1.024
56 H2 A 20 H2 A 20 -7.881 6.388 -0.673
57 1H5* G 21 1H5* G 21 -10.292 3.434 4.641
58 2H5* G 21 2H5* G 21 -10.076 1.674 4.619
59 H4* G 21 H4* G 21 -10.833 2.609 2.468
60 H3* G 21 H3* G 21 -8.218 1.122 2.543
61 1H2* G 21 1H2* G 21 -8.046 1.453 0.169
62 2HO* G 21 2HO* G 21 -10.027 1.189 -0.678
63 H1* G 21 H1* G 21 -8.855 4.144 0.230
64 H8 G 21 H8 G 21 -6.680 3.659 3.195
65 H1 G 21 H1 G 21 -3.388 4.091 -2.310
66 1H2 G 21 H21 G 21 -6.480 3.641 -3.820
67 2H2 G 21 H22 G 21 -4.758 3.875 -4.022
68 1H5* A 22 1H5* A 22 -8.765 -2.588 -1.047
69 2H5* A 22 2H5* A 22 -7.402 -1.673 -0.376
70 H4* A 22 H4* A 22 -9.080 -0.884 -2.752
71 H3* A 22 H3* A 22 -6.396 -2.217 -2.589
72 1H2* A 22 1H2* A 22 -5.584 -0.872 -4.391
73 2HO* A 22 2HO* A 22 -6.888 0.226 -5.741
74 H1* A 22 H1* A 22 -6.602 1.529 -3.427
75 H8 A 22 H8 A 22 -5.776 0.247 -0.202
76 1H6 A 22 H61 A 22 -0.938 0.712 -0.159
77 2H6 A 22 H62 A 22 0.255 0.952 -1.416
78 H2 A 22 H2 A 22 -1.976 1.174 -5.306
79 1H5* U 23 1H5* U 23 -8.825 -5.560 -6.246
80 2H5* U 23 2H5* U 23 -7.830 -4.871 -4.948
81 H4* U 23 H4* U 23 -8.164 -2.985 -7.100
82 H3* U 23 H3* U 23 -8.174 -5.363 -8.351
83 1H2* U 23 1H2* U 23 -6.179 -6.257 -7.312
84 2HO* U 23 2HO* U 23 -4.744 -6.321 -8.932
85 H1* U 23 H1* U 23 -4.855 -3.519 -7.676
86 H3 U 23 H3 U 23 -1.202 -5.833 -6.190
87 H5 U 23 H5 U 23 -3.893 -5.819 -2.960
88 H6 U 23 H6 U 23 -5.550 -4.891 -4.440
89 1H5* U 25 1H5* U 25 -10.435 -1.005 -8.117
90 2H5* U 25 2H5* U 25 -10.480 -1.107 -9.889
91 H4* U 25 H4* U 25 -9.067 0.766 -10.129
92 H3* U 25 H3* U 25 -7.771 0.204 -7.794
93 1H2* U 25 1H2* U 25 -9.529 1.017 -6.344
94 2HO* U 25 2HO* U 25 -8.960 3.257 -5.861
95 H1* U 25 H1* U 25 -9.882 3.256 -8.413
96 H3 U 25 H3 U 25 -13.477 5.260 -6.684
97 H5 U 25 H5 U 25 -13.495 1.534 -4.736
98 H6 U 25 H6 U 25 -11.561 0.925 -6.036
99 1H5* G 26 1H5* G 26 -6.068 -1.918 -10.490
100 2H5* G 26 2H5* G 26 -5.367 -1.326 -8.973
101 H4* G 26 H4* G 26 -4.399 -0.650 -11.749
102 H3* G 26 H3* G 26 -3.450 -2.764 -9.845
103 1H2* G 26 1H2* G 26 -1.170 -2.234 -10.404
104 2HO* G 26 2HO* G 26 -1.232 -1.843 -12.581
105 H1* G 26 H1* G 26 -1.452 0.504 -10.174
106 H8 G 26 H8 G 26 -3.783 -0.998 -7.665
107 H1 G 26 H1 G 26 2.351 -0.887 -5.758
108 1H2 G 26 H21 G 26 3.036 -0.075 -9.061
109 2H2 G 26 H22 G 26 3.661 -0.385 -7.457
110 1H5* A 27 1H5* A 27 -0.394 -5.915 -12.430
111 2H5* A 27 2H5* A 27 -0.626 -5.532 -10.713
112 H4* A 27 H4* A 27 1.304 -4.283 -12.655
113 H3* A 27 H3* A 27 1.676 -6.101 -10.302
114 1H2* A 27 1H2* A 27 3.667 -4.908 -9.685
115 2HO* A 27 2HO* A 27 4.512 -4.550 -11.775
116 H1* A 27 H1* A 27 2.579 -2.371 -9.967
117 H8 A 27 H8 A 27 -0.364 -4.176 -8.774
118 1H6 A 27 H61 A 27 0.574 -4.343 -4.008
119 2H6 A 27 H62 A 27 2.006 -4.025 -3.055
120 H2 A 27 H2 A 27 5.252 -2.848 -5.925
121 1H5* G 28 1H5* G 28 6.260 -8.536 -11.193
122 2H5* G 28 2H5* G 28 5.156 -8.717 -9.816
123 H4* G 28 H4* G 28 7.557 -7.015 -10.143
124 H3* G 28 H3* G 28 6.426 -8.715 -7.945
125 1H2* G 28 1H2* G 28 7.483 -7.297 -6.316
126 2HO* G 28 2HO* G 28 8.640 -5.837 -8.475
127 H1* G 28 H1* G 28 6.655 -4.909 -7.452
128 H8 G 28 H8 G 28 3.640 -6.517 -8.305
129 H1 G 28 H1 G 28 4.287 -6.464 -1.908
130 1H2 G 28 H21 G 28 7.628 -5.796 -2.568
131 2H2 G 28 H22 G 28 6.386 -6.072 -1.366
132 1H5* C 29 1H5* C 29 8.997 -13.128 -8.180
133 2H5* C 29 2H5* C 29 7.744 -12.004 -7.620
134 H4* C 29 H4* C 29 10.640 -12.013 -6.781
135 H3* C 29 H3* C 29 8.218 -13.159 -5.438
136 1H2* C 29 1H2* C 29 9.031 -12.371 -3.323
137 2HO* C 29 2HO* C 29 11.411 -11.843 -4.784
138 H1* C 29 H1* C 29 9.678 -9.816 -4.198
139 1H4 C 29 H41 C 29 3.217 -9.048 -4.033
140 2H4 C 29 H42 C 29 3.501 -9.635 -2.412
141 H5 C 29 H5 C 29 4.889 -9.109 -5.777
142 H6 C 29 H6 C 29 7.206 -9.664 -6.288
143 1H5* C 30 1H5* C 30 9.655 -15.279 -1.479
144 2H5* C 30 2H5* C 30 9.141 -13.633 -1.888
145 H4* C 30 H4* C 30 11.860 -14.327 -0.799
146 H3* C 30 H3* C 30 9.667 -14.598 0.799
147 1H2* C 30 1H2* C 30 8.916 -12.305 0.575
148 2HO* C 30 2HO* C 30 9.333 -11.419 2.517
149 H1* C 30 H1* C 30 11.877 -11.548 0.717
150 1H4 C 30 H41 C 30 8.886 -6.155 -1.671
151 2H4 C 30 H42 C 30 9.287 -5.751 -0.016
152 H5 C 30 H5 C 30 9.128 -8.395 -2.577
153 H6 C 30 H6 C 30 10.056 -10.617 -2.147
154 1H5* U 31 1H5* U 31 14.437 -14.592 4.024
155 2H5* U 31 2H5* U 31 13.308 -13.516 3.177
156 H4* U 31 H4* U 31 14.121 -15.825 1.592
157 H3* U 31 H3* U 31 16.312 -15.004 2.964
158 1H2* U 31 1H2* U 31 16.238 -12.692 2.260
159 2HO* U 31 2HO* U 31 17.596 -14.106 0.187
160 H1* U 31 H1* U 31 15.450 -13.700 -0.526
161 H3 U 31 H3 U 31 15.625 -9.476 -2.053
162 H5 U 31 H5 U 31 13.314 -9.148 1.443
163 H6 U 31 H6 U 31 13.729 -11.486 1.850
164 1H5* G 32 1H5* G 32 16.236 -16.530 4.725
165 2H5* G 32 2H5* G 32 17.221 -17.964 4.370
166 H4* G 32 H4* G 32 14.344 -17.823 5.225
167 H3* G 32 H3* G 32 16.324 -18.009 6.956
168 1H2* G 32 1H2* G 32 17.556 -19.784 5.856
169 2HO* G 32 2HO* G 32 16.968 -21.753 7.015
170 H1* G 32 H1* G 32 14.974 -21.364 5.466
171 H8 G 32 H8 G 32 17.147 -19.902 2.717
172 H1 G 32 H1 G 32 17.924 -26.210 3.699
173 1H2 G 32 H21 G 32 15.932 -25.699 6.496
174 2H2 G 32 H22 G 32 16.847 -26.825 5.520
175 1H5* G 33 1H5* G 33 10.870 -17.934 7.484
176 2H5* G 33 2H5* G 33 11.963 -19.179 6.843
177 H4* G 33 H4* G 33 11.252 -16.697 5.309
178 H3* G 33 H3* G 33 9.211 -18.347 5.866
179 1H2* G 33 1H2* G 33 10.263 -20.389 5.095
180 2HO* G 33 2HO* G 33 8.320 -20.005 3.837
181 H1* G 33 H1* G 33 11.312 -18.832 2.674
182 H8 G 33 H8 G 33 11.927 -21.675 5.197
183 H1 G 33 H1 G 33 15.336 -21.973 -0.249
184 1H2 G 33 H21 G 33 13.946 -18.862 -0.916
185 2H2 G 33 H22 G 33 15.006 -20.151 -1.444
186 1H5* G 34 1H5* G 34 7.116 -14.178 5.082
187 2H5* G 34 2H5* G 34 6.556 -15.726 5.742
188 H4* G 34 H4* G 34 4.685 -14.299 5.272
189 H3* G 34 H3* G 34 4.611 -16.881 4.543
190 1H2* G 34 1H2* G 34 5.440 -16.550 2.279
191 2HO* G 34 2HO* G 34 2.621 -16.132 2.093
192 H1* G 34 H1* G 34 3.584 -14.125 2.065
193 H8 G 34 H8 G 34 7.345 -14.215 1.685
194 H1 G 34 H1 G 34 4.117 -13.666 -3.847
195 1H2 G 34 H21 G 34 1.312 -14.296 -1.902
196 2H2 G 34 H22 G 34 1.963 -13.968 -3.492
197 1H5* A 35 1H5* A 35 0.388 -14.680 7.324
198 2H5* A 35 2H5* A 35 -0.981 -15.179 6.315
199 H4* A 35 H4* A 35 0.931 -12.991 5.980
200 H3* A 35 H3* A 35 -1.931 -13.481 5.307
201 1H2* A 35 1H2* A 35 -1.841 -11.987 3.425
202 2HO* A 35 2HO* A 35 -0.226 -10.600 3.083
203 H1* A 35 H1* A 35 0.355 -13.157 2.303
204 H8 A 35 H8 A 35 -0.252 -16.300 3.446
205 1H6 A 35 H61 A 35 -4.429 -17.633 1.337
206 2H6 A 35 H62 A 35 -5.714 -16.743 0.552
207 H2 A 35 H2 A 35 -4.576 -12.399 0.709
208 1H5* G 36 1H5* G 36 1.875 -12.178 7.634
209 2H5* G 36 2H5* G 36 1.792 -10.471 8.108
210 H4* G 36 H4* G 36 4.065 -11.027 7.730
211 H3* G 36 H3* G 36 2.923 -9.270 5.569
212 1H2* G 36 1H2* G 36 5.090 -9.252 4.548
213 2HO* G 36 2HO* G 36 6.909 -9.744 5.629
214 H1* G 36 H1* G 36 5.601 -11.995 4.963
215 H8 G 36 H8 G 36 2.137 -12.046 3.899
216 H1 G 36 H1 G 36 6.092 -10.631 -0.954
217 1H2 G 36 H21 G 36 8.470 -10.185 1.506
218 2H2 G 36 H22 G 36 8.089 -10.204 -0.206
219 1H5* C 37 1H5* C 37 6.607 -7.627 6.570
220 2H5* C 37 2H5* C 37 6.525 -5.857 6.502
221 H4* C 37 H4* C 37 8.204 -6.890 4.986
222 H3* C 37 H3* C 37 6.068 -5.105 3.842
223 1H2* C 37 1H2* C 37 7.066 -5.409 1.685
224 2HO* C 37 2HO* C 37 9.290 -5.557 3.036
225 H1* C 37 H1* C 37 7.606 -8.171 2.029
226 1H4 C 37 H41 C 37 1.333 -7.691 -0.018
227 2H4 C 37 H42 C 37 2.293 -7.864 -1.468
228 H5 C 37 H5 C 37 2.311 -7.485 2.196
229 H6 C 37 H6 C 37 4.405 -7.368 3.444
230 1H5* U 38 1H5* U 38 9.738 -3.833 2.169
231 2H5* U 38 2H5* U 38 9.924 -2.115 2.572
232 H4* U 38 H4* U 38 10.425 -2.397 0.268
233 H3* U 38 H3* U 38 7.798 -1.012 0.750
234 1H2* U 38 1H2* U 38 7.524 -0.820 -1.620
235 2HO* U 38 2HO* U 38 10.257 -1.624 -1.738
236 H1* U 38 H1* U 38 8.444 -3.419 -2.216
237 H3 U 38 H3 U 38 3.994 -3.318 -3.216
238 H5 U 38 H5 U 38 4.189 -4.035 0.922
239 H6 U 38 H6 U 38 6.551 -3.582 0.814
240 1H5* C 39 1H5* C 39 8.754 3.554 -2.189
241 2H5* C 39 2H5* C 39 7.353 2.624 -1.622
242 H4* C 39 H4* C 39 9.036 2.134 -4.070
243 H3* C 39 H3* C 39 6.227 3.126 -3.714
244 1H2* C 39 1H2* C 39 5.558 1.873 -5.653
245 2HO* C 39 2HO* C 39 6.972 1.141 -7.122
246 H1* C 39 H1* C 39 6.869 -0.472 -4.948
247 1H4 C 39 H41 C 39 1.650 -0.497 -0.941
248 2H4 C 39 H42 C 39 0.987 -0.902 -2.509
249 H5 C 39 H5 C 39 3.947 0.230 -0.632
250 H6 C 39 H6 C 39 6.065 0.681 -1.759
251 1H5* U 40 1H5* U 40 6.769 5.141 -7.371
252 2H5* U 40 2H5* U 40 5.688 6.547 -7.395
253 H4* U 40 H4* U 40 4.946 4.535 -8.710
254 H3* U 40 H3* U 40 3.132 5.797 -6.664
255 1H2* U 40 1H2* U 40 1.456 4.184 -7.288
256 2HO* U 40 2HO* U 40 3.213 3.193 -9.291
257 H1* U 40 H1* U 40 3.210 2.002 -7.311
258 H3 U 40 H3 U 40 0.311 1.822 -3.704
259 H5 U 40 H5 U 40 3.802 3.744 -2.375
260 H6 U 40 H6 U 40 4.523 3.860 -4.666
261 1H5* C 41 1H5* C 41 0.637 5.511 -10.045
262 2H5* C 41 2H5* C 41 -0.472 6.897 -10.049
263 H4* C 41 H4* C 41 -1.543 4.647 -9.870
264 H3* C 41 H3* C 41 -2.073 6.728 -7.762
265 1H2* C 41 1H2* C 41 -3.613 5.217 -6.729
266 2HO* C 41 2HO* C 41 -4.723 4.120 -8.211
267 H1* C 41 H1* C 41 -1.927 2.974 -7.020
268 1H4 C 41 H41 C 41 0.468 5.860 -1.641
269 2H4 C 41 H42 C 41 -1.029 5.137 -1.095
270 H5 C 41 H5 C 41 1.096 5.983 -3.983
271 H6 C 41 H6 C 41 0.425 5.411 -6.257
272 1H5* U 42 1H5* U 42 -6.975 6.609 -10.078
273 2H5* U 42 2H5* U 42 -5.808 7.118 -8.841
274 H4* U 42 H4* U 42 -7.933 4.994 -8.610
275 H3* U 42 H3* U 42 -7.713 7.756 -7.462
276 1H2* U 42 1H2* U 42 -8.642 6.980 -5.398
277 2HO* U 42 2HO* U 42 -9.214 4.581 -6.831
278 H1* U 42 H1* U 42 -7.161 4.612 -5.264
279 H3 U 42 H3 U 42 -5.654 7.558 -2.076
280 H5 U 42 H5 U 42 -3.378 8.292 -5.532
281 H6 U 42 H6 U 42 -4.916 6.897 -6.752
282 1H5* G 43 1H5* G 43 -11.476 6.468 -6.097
283 2H5* G 43 2H5* G 43 -12.623 7.757 -6.509
284 H4* G 43 H4* G 43 -12.776 7.277 -4.174
285 H3* G 43 H3* G 43 -11.550 9.950 -4.802
286 1H2* G 43 1H2* G 43 -11.344 10.356 -2.456
287 2HO* G 43 2HO* G 43 -13.233 9.702 -1.579
288 H1* G 43 H1* G 43 -10.590 7.702 -1.776
289 H8 G 43 H8 G 43 -8.770 8.956 -4.824
290 H1 G 43 H1 G 43 -6.133 10.761 0.756
291 1H2 G 43 H21 G 43 -9.071 9.573 2.168
292 2H2 G 43 H22 G 43 -7.509 10.319 2.417
293 1H5* G 44 1H5* G 44 -13.894 13.505 -2.315
294 2H5* G 44 2H5* G 44 -12.290 12.799 -2.600
295 H4* G 44 H4* G 44 -13.982 12.174 -0.190
296 H3* G 44 H3* G 44 -12.083 14.467 -0.545
297 1H2* G 44 1H2* G 44 -11.206 14.068 1.661
298 2HO* G 44 2HO* G 44 -12.348 13.055 3.149
299 H1* G 44 H1* G 44 -10.912 11.330 1.350
300 H8 G 44 H8 G 44 -10.115 12.136 -2.044
301 H1 G 44 H1 G 44 -5.607 14.433 1.925
302 1H2 G 44 H21 G 44 -7.974 13.911 4.409
303 2H2 G 44 H22 G 44 -6.367 14.462 3.993
304 1H5* C 45 1H5* C 45 -13.084 15.036 3.213
305 2H5* C 45 2H5* C 45 -13.920 16.591 3.390
306 H4* C 45 H4* C 45 -12.205 16.513 5.013
307 H3* C 45 H3* C 45 -11.559 18.374 2.741
308 1H2* C 45 1H2* C 45 -9.497 18.912 3.834
309 2HO* C 45 2HO* C 45 -9.573 19.010 5.945
310 H1* C 45 H1* C 45 -8.904 16.266 4.619
311 1H4 C 45 H41 C 45 -6.935 16.703 -1.667
312 2H4 C 45 H42 C 45 -5.572 17.254 -0.718
313 H5 C 45 H5 C 45 -9.094 16.188 -0.695
314 H6 C 45 H6 C 45 -10.384 16.121 1.374
315 1H5* C 46 1H5* C 46 -10.973 20.564 6.257
316 2H5* C 46 2H5* C 46 -11.451 22.263 6.077
317 H4* C 46 H4* C 46 -9.134 22.093 6.716
318 H3* C 46 H3* C 46 -9.637 23.187 3.964
319 1H2* C 46 1H2* C 46 -7.274 23.444 3.684
320 2HO* C 46 2HO* C 46 -6.755 24.282 5.719
321 H1* C 46 H1* C 46 -6.574 20.992 4.908
322 1H4 C 46 H41 C 46 -8.222 19.708 -1.382
323 2H4 C 46 H42 C 46 -6.487 19.513 -1.258
324 H5 C 46 H5 C 46 -9.599 20.456 0.471
325 H6 C 46 H6 C 46 -9.580 21.184 2.802
326 H3T C 46 H3T C 46 -10.238 24.497 5.545
327 1H ARG 47 3H ARG 47 -2.207 -5.817 2.962
328 2H ARG 47 2H ARG 47 -3.249 -6.410 1.758
329 3H ARG 47 1H ARG 47 -1.721 -7.116 1.984
330 HA ARG 47 HA ARG 47 -1.716 -5.697 0.033
331 1HB ARG 47 2HB ARG 47 -2.931 -3.835 2.011
332 2HB ARG 47 1HB ARG 47 -1.791 -3.126 0.867
333 1HG ARG 47 2HG ARG 47 -3.270 -4.713 -0.797
334 2HG ARG 47 1HG ARG 47 -4.487 -4.250 0.393
335 1HD ARG 47 2HD ARG 47 -4.499 -2.588 -1.362
336 2HD ARG 47 1HD ARG 47 -3.787 -1.855 0.073
337 HE ARG 47 HE ARG 47 -1.668 -1.828 -1.031
338 1HH1 ARG 47 1HH1 ARG 47 -0.530 -3.571 -2.454
339 2HH1 ARG 47 2HH1 ARG 47 -1.160 -3.613 -4.067
340 1HH2 ARG 47 1HH2 ARG 47 -4.044 -1.850 -3.273
341 2HH2 ARG 47 2HH2 ARG 47 -3.158 -2.648 -4.529
No H/Q in entry = 341
Start of MODEL 11
1 1H5* G 16 1H5* G 16 5.350 22.597 -4.246
2 2H5* G 16 2H5* G 16 5.265 20.893 -3.773
3 H4* G 16 H4* G 16 5.002 22.694 -1.975
4 H3* G 16 H3* G 16 3.173 20.322 -2.236
5 1H2* G 16 1H2* G 16 2.044 21.079 -0.240
6 2HO* G 16 2HO* G 16 3.278 22.156 1.134
7 H1* G 16 H1* G 16 1.697 23.633 -1.215
8 H8 G 16 H8 G 16 1.703 21.513 -4.255
9 H1 G 16 H1 G 16 -3.785 21.108 -0.932
10 1H2 G 16 H21 G 16 -2.014 22.728 1.574
11 2H2 G 16 H22 G 16 -3.527 22.017 1.057
12 H5T G 16 H5T G 16 3.275 22.477 -5.027
13 1H5* G 17 1H5* G 17 4.416 18.766 2.026
14 2H5* G 17 2H5* G 17 3.359 19.296 0.703
15 H4* G 17 H4* G 17 3.088 20.448 3.458
16 H3* G 17 H3* G 17 2.068 17.752 2.609
17 1H2* G 17 1H2* G 17 0.001 18.220 3.744
18 2HO* G 17 2HO* G 17 -0.134 19.665 5.321
19 H1* G 17 H1* G 17 -0.257 20.829 2.772
20 H8 G 17 H8 G 17 1.025 19.343 -0.238
21 H1 G 17 H1 G 17 -4.840 17.070 1.097
22 1H2 G 17 H21 G 17 -4.293 18.396 4.258
23 2H2 G 17 H22 G 17 -5.369 17.528 3.187
24 1H5* C 18 1H5* C 18 0.867 18.167 6.525
25 2H5* C 18 2H5* C 18 1.518 16.813 7.468
26 H4* C 18 H4* C 18 -0.811 17.061 7.944
27 H3* C 18 H3* C 18 -0.132 14.593 6.363
28 1H2* C 18 1H2* C 18 -2.443 13.994 6.407
29 2HO* C 18 2HO* C 18 -2.874 16.126 8.250
30 H1* C 18 H1* C 18 -3.423 16.642 6.054
31 1H4 C 18 H41 C 18 -2.286 14.287 -0.011
32 2H4 C 18 H42 C 18 -3.965 13.935 0.328
33 H5 C 18 H5 C 18 -0.775 15.223 1.641
34 H6 C 18 H6 C 18 -0.577 16.011 3.942
35 1H5* C 19 1H5* C 19 -2.098 10.642 9.034
36 2H5* C 19 2H5* C 19 -1.922 11.234 7.370
37 H4* C 19 H4* C 19 -4.268 11.718 9.204
38 H3* C 19 H3* C 19 -3.897 9.722 6.993
39 1H2* C 19 1H2* C 19 -6.172 10.111 6.300
40 2HO* C 19 2HO* C 19 -6.415 11.830 8.567
41 H1* C 19 H1* C 19 -6.000 12.877 6.367
42 1H4 C 19 H41 C 19 -2.482 11.303 1.014
43 2H4 C 19 H42 C 19 -4.147 11.157 0.497
44 H5 C 19 H5 C 19 -1.848 11.703 3.318
45 H6 C 19 H6 C 19 -2.681 12.041 5.585
46 1H5* A 20 1H5* A 20 -7.452 8.691 8.149
47 2H5* A 20 2H5* A 20 -7.543 6.978 8.608
48 H4* A 20 H4* A 20 -9.204 7.411 6.964
49 H3* A 20 H3* A 20 -6.908 5.761 5.937
50 1H2* A 20 1H2* A 20 -8.021 5.639 3.816
51 2HO* A 20 2HO* A 20 -10.140 5.921 3.607
52 H1* A 20 H1* A 20 -8.784 8.344 3.759
53 H8 A 20 H8 A 20 -5.426 8.714 5.052
54 1H6 A 20 H61 A 20 -2.811 8.124 0.990
55 2H6 A 20 H62 A 20 -3.191 7.494 -0.598
56 H2 A 20 H2 A 20 -7.520 6.300 -0.528
57 1H5* G 21 1H5* G 21 -10.286 3.809 4.691
58 2H5* G 21 2H5* G 21 -10.137 2.047 4.845
59 H4* G 21 H4* G 21 -10.627 2.738 2.558
60 H3* G 21 H3* G 21 -7.988 1.367 3.027
61 1H2* G 21 1H2* G 21 -7.596 1.494 0.658
62 2HO* G 21 2HO* G 21 -9.561 1.036 -0.239
63 H1* G 21 H1* G 21 -8.486 4.149 0.402
64 H8 G 21 H8 G 21 -6.590 3.996 3.589
65 H1 G 21 H1 G 21 -2.801 4.094 -1.607
66 1H2 G 21 H21 G 21 -5.721 3.432 -3.355
67 2H2 G 21 H22 G 21 -3.994 3.705 -3.412
68 1H5* A 22 1H5* A 22 -8.699 -2.476 -0.852
69 2H5* A 22 2H5* A 22 -7.338 -1.618 -0.104
70 H4* A 22 H4* A 22 -9.086 -0.549 -2.317
71 H3* A 22 H3* A 22 -6.452 -1.973 -2.478
72 1H2* A 22 1H2* A 22 -5.735 -0.424 -4.176
73 2HO* A 22 2HO* A 22 -8.371 0.670 -4.047
74 H1* A 22 H1* A 22 -6.525 1.848 -2.816
75 H8 A 22 H8 A 22 -5.611 0.147 0.169
76 1H6 A 22 H61 A 22 -0.756 0.369 -0.022
77 2H6 A 22 H62 A 22 0.380 0.690 -1.314
78 H2 A 22 H2 A 22 -2.037 1.358 -5.036
79 1H5* U 23 1H5* U 23 -9.252 -2.982 -5.698
80 2H5* U 23 2H5* U 23 -9.445 -4.594 -6.412
81 H4* U 23 H4* U 23 -7.921 -2.615 -7.433
82 H3* U 23 H3* U 23 -8.469 -5.135 -8.294
83 1H2* U 23 1H2* U 23 -6.711 -6.222 -7.029
84 2HO* U 23 2HO* U 23 -4.916 -6.452 -8.512
85 H1* U 23 H1* U 23 -4.944 -3.824 -7.773
86 H3 U 23 H3 U 23 -1.505 -6.243 -6.050
87 H5 U 23 H5 U 23 -4.211 -5.816 -2.858
88 H6 U 23 H6 U 23 -5.788 -4.885 -4.420
89 1H5* U 25 1H5* U 25 -10.493 -1.067 -9.212
90 2H5* U 25 2H5* U 25 -9.744 -0.743 -10.790
91 H4* U 25 H4* U 25 -8.273 0.885 -9.799
92 H3* U 25 H3* U 25 -8.525 -0.280 -7.340
93 1H2* U 25 1H2* U 25 -10.766 0.520 -6.920
94 2HO* U 25 2HO* U 25 -10.546 2.429 -5.640
95 H1* U 25 H1* U 25 -9.866 3.117 -8.282
96 H3 U 25 H3 U 25 -13.759 5.247 -7.769
97 H5 U 25 H5 U 25 -14.966 1.248 -8.264
98 H6 U 25 H6 U 25 -12.639 0.639 -8.393
99 1H5* G 26 1H5* G 26 -6.356 -1.157 -10.353
100 2H5* G 26 2H5* G 26 -5.516 -1.434 -8.816
101 H4* G 26 H4* G 26 -4.477 -0.424 -11.420
102 H3* G 26 H3* G 26 -3.654 -2.589 -9.518
103 1H2* G 26 1H2* G 26 -1.352 -2.234 -10.111
104 2HO* G 26 2HO* G 26 -0.935 -1.596 -12.084
105 H1* G 26 H1* G 26 -1.418 0.519 -9.912
106 H8 G 26 H8 G 26 -3.823 -0.745 -7.356
107 H1 G 26 H1 G 26 2.317 -1.105 -5.510
108 1H2 G 26 H21 G 26 3.031 -0.444 -8.842
109 2H2 G 26 H22 G 26 3.646 -0.768 -7.237
110 1H5* A 27 1H5* A 27 -1.085 -6.138 -11.403
111 2H5* A 27 2H5* A 27 -1.236 -5.270 -9.862
112 H4* A 27 H4* A 27 0.799 -4.720 -12.017
113 H3* A 27 H3* A 27 1.015 -6.288 -9.467
114 1H2* A 27 1H2* A 27 3.241 -5.418 -9.138
115 2HO* A 27 2HO* A 27 4.285 -5.026 -10.965
116 H1* A 27 H1* A 27 2.473 -2.800 -9.490
117 H8 A 27 H8 A 27 -0.654 -4.120 -8.134
118 1H6 A 27 H61 A 27 0.451 -4.367 -3.401
119 2H6 A 27 H62 A 27 1.948 -4.212 -2.511
120 H2 A 27 H2 A 27 5.193 -3.478 -5.526
121 1H5* G 28 1H5* G 28 4.873 -8.753 -11.788
122 2H5* G 28 2H5* G 28 3.889 -8.157 -10.438
123 H4* G 28 H4* G 28 6.695 -7.301 -11.137
124 H3* G 28 H3* G 28 5.683 -9.225 -9.070
125 1H2* G 28 1H2* G 28 7.273 -8.365 -7.492
126 2HO* G 28 2HO* G 28 8.340 -6.832 -9.652
127 H1* G 28 H1* G 28 6.819 -5.674 -8.047
128 H8 G 28 H8 G 28 3.521 -7.390 -8.383
129 H1 G 28 H1 G 28 5.199 -6.227 -2.287
130 1H2 G 28 H21 G 28 8.333 -5.538 -3.612
131 2H2 G 28 H22 G 28 7.324 -5.649 -2.188
132 1H5* C 29 1H5* C 29 10.179 -12.013 -7.933
133 2H5* C 29 2H5* C 29 8.547 -12.130 -7.246
134 H4* C 29 H4* C 29 10.901 -10.582 -6.355
135 H3* C 29 H3* C 29 8.724 -12.135 -4.998
136 1H2* C 29 1H2* C 29 8.952 -10.739 -3.050
137 2HO* C 29 2HO* C 29 10.800 -9.790 -2.634
138 H1* C 29 H1* C 29 8.931 -8.341 -4.430
139 1H4 C 29 H41 C 29 2.666 -10.335 -4.918
140 2H4 C 29 H42 C 29 2.798 -9.721 -3.286
141 H5 C 29 H5 C 29 4.574 -10.579 -6.391
142 H6 C 29 H6 C 29 6.989 -10.310 -6.588
143 1H5* C 30 1H5* C 30 11.028 -11.652 -1.937
144 2H5* C 30 2H5* C 30 11.706 -13.207 -1.418
145 H4* C 30 H4* C 30 10.701 -11.825 0.391
146 H3* C 30 H3* C 30 10.712 -14.519 0.319
147 1H2* C 30 1H2* C 30 8.544 -14.797 -0.720
148 2HO* C 30 2HO* C 30 7.225 -15.520 0.885
149 H1* C 30 H1* C 30 7.514 -12.546 1.085
150 1H4 C 30 H41 C 30 3.285 -12.883 -3.983
151 2H4 C 30 H42 C 30 2.378 -13.373 -2.570
152 H5 C 30 H5 C 30 5.672 -12.458 -3.935
153 H6 C 30 H6 C 30 7.657 -12.393 -2.518
154 1H5* U 31 1H5* U 31 11.328 -16.525 0.721
155 2H5* U 31 2H5* U 31 11.886 -17.178 2.273
156 H4* U 31 H4* U 31 13.397 -17.697 0.420
157 H3* U 31 H3* U 31 14.256 -17.036 2.894
158 1H2* U 31 1H2* U 31 14.606 -14.685 2.465
159 2HO* U 31 2HO* U 31 16.651 -15.633 3.062
160 H1* U 31 H1* U 31 15.780 -15.475 -0.254
161 H3 U 31 H3 U 31 16.740 -11.173 -1.098
162 H5 U 31 H5 U 31 12.774 -11.017 0.287
163 H6 U 31 H6 U 31 12.917 -13.377 0.743
164 1H5* G 32 1H5* G 32 15.477 -17.887 4.299
165 2H5* G 32 2H5* G 32 15.797 -19.572 4.753
166 H4* G 32 H4* G 32 13.887 -19.775 5.964
167 H3* G 32 H3* G 32 12.394 -18.728 3.984
168 1H2* G 32 1H2* G 32 12.950 -16.407 4.367
169 2HO* G 32 2HO* G 32 10.914 -16.786 6.318
170 H1* G 32 H1* G 32 12.732 -16.914 7.376
171 H8 G 32 H8 G 32 15.843 -15.742 5.568
172 H1 G 32 H1 G 32 12.587 -11.081 8.576
173 1H2 G 32 H21 G 32 10.145 -13.509 9.021
174 2H2 G 32 H22 G 32 10.647 -11.854 9.283
175 1H5* G 33 1H5* G 33 9.060 -17.456 6.661
176 2H5* G 33 2H5* G 33 9.984 -18.417 7.835
177 H4* G 33 H4* G 33 7.432 -19.485 7.937
178 H3* G 33 H3* G 33 6.811 -17.123 6.770
179 1H2* G 33 1H2* G 33 7.791 -15.691 8.447
180 2HO* G 33 2HO* G 33 5.150 -16.347 9.286
181 H1* G 33 H1* G 33 6.702 -17.602 10.583
182 H8 G 33 H8 G 33 9.838 -15.561 9.559
183 H1 G 33 H1 G 33 8.435 -15.667 15.836
184 1H2 G 33 H21 G 33 5.799 -17.719 14.891
185 2H2 G 33 H22 G 33 6.653 -16.913 16.189
186 1H5* G 34 1H5* G 34 3.023 -18.326 8.568
187 2H5* G 34 2H5* G 34 1.633 -18.749 7.550
188 H4* G 34 H4* G 34 1.491 -16.463 8.322
189 H3* G 34 H3* G 34 0.932 -17.137 5.759
190 1H2* G 34 1H2* G 34 3.090 -16.570 4.834
191 2HO* G 34 2HO* G 34 2.867 -14.241 4.163
192 H1* G 34 H1* G 34 3.089 -14.099 6.650
193 H8 G 34 H8 G 34 5.005 -16.274 4.265
194 H1 G 34 H1 G 34 8.709 -12.324 7.732
195 1H2 G 34 H21 G 34 5.830 -11.754 9.582
196 2H2 G 34 H22 G 34 7.528 -11.408 9.349
197 1H5* A 35 1H5* A 35 -2.983 -12.913 5.862
198 2H5* A 35 2H5* A 35 -2.783 -14.425 4.956
199 H4* A 35 H4* A 35 -0.416 -12.736 5.660
200 H3* A 35 H3* A 35 -2.288 -11.425 4.247
201 1H2* A 35 1H2* A 35 -2.560 -13.095 2.509
202 2HO* A 35 2HO* A 35 -0.286 -11.838 1.414
203 H1* A 35 H1* A 35 0.488 -13.410 2.472
204 H8 A 35 H8 A 35 -2.537 -15.800 2.832
205 1H6 A 35 H61 A 35 -1.445 -18.695 -0.924
206 2H6 A 35 H62 A 35 -0.183 -18.663 -2.135
207 H2 A 35 H2 A 35 2.352 -15.054 -1.282
208 1H5* G 36 1H5* G 36 1.322 -11.813 6.339
209 2H5* G 36 2H5* G 36 1.693 -10.469 7.437
210 H4* G 36 H4* G 36 3.769 -11.306 7.177
211 H3* G 36 H3* G 36 3.460 -9.283 4.989
212 1H2* G 36 1H2* G 36 5.611 -9.893 4.111
213 2HO* G 36 2HO* G 36 7.071 -10.607 5.465
214 H1* G 36 H1* G 36 5.154 -12.614 4.140
215 H8 G 36 H8 G 36 1.786 -12.049 3.425
216 H1 G 36 H1 G 36 5.332 -9.647 -1.366
217 1H2 G 36 H21 G 36 7.962 -9.869 0.885
218 2H2 G 36 H22 G 36 7.426 -9.432 -0.722
219 1H5* C 37 1H5* C 37 6.906 -8.418 5.891
220 2H5* C 37 2H5* C 37 7.237 -6.796 6.530
221 H4* C 37 H4* C 37 8.680 -7.080 4.709
222 H3* C 37 H3* C 37 6.350 -5.327 3.955
223 1H2* C 37 1H2* C 37 7.344 -5.084 1.778
224 2HO* C 37 2HO* C 37 9.572 -6.569 2.765
225 H1* C 37 H1* C 37 7.951 -7.800 1.482
226 1H4 C 37 H41 C 37 1.481 -7.406 0.237
227 2H4 C 37 H42 C 37 2.254 -6.943 -1.263
228 H5 C 37 H5 C 37 2.712 -7.787 2.292
229 H6 C 37 H6 C 37 4.927 -7.801 3.315
230 1H5* U 38 1H5* U 38 9.933 -3.336 2.824
231 2H5* U 38 2H5* U 38 9.746 -1.574 2.912
232 H4* U 38 H4* U 38 10.366 -2.424 0.672
233 H3* U 38 H3* U 38 7.792 -0.875 0.940
234 1H2* U 38 1H2* U 38 7.570 -1.055 -1.444
235 2HO* U 38 2HO* U 38 10.194 -2.179 -1.453
236 H1* U 38 H1* U 38 8.389 -3.759 -1.553
237 H3 U 38 H3 U 38 3.982 -3.493 -2.770
238 H5 U 38 H5 U 38 4.000 -3.759 1.426
239 H6 U 38 H6 U 38 6.382 -3.413 1.363
240 1H5* C 39 1H5* C 39 10.289 0.807 -2.290
241 2H5* C 39 2H5* C 39 9.760 2.474 -2.581
242 H4* C 39 H4* C 39 9.560 0.803 -4.491
243 H3* C 39 H3* C 39 7.276 2.589 -3.676
244 1H2* C 39 1H2* C 39 6.005 1.637 -5.464
245 2HO* C 39 2HO* C 39 8.349 0.272 -6.329
246 H1* C 39 H1* C 39 6.927 -1.015 -5.062
247 1H4 C 39 H41 C 39 1.874 -0.306 -0.898
248 2H4 C 39 H42 C 39 1.171 -0.873 -2.395
249 H5 C 39 H5 C 39 4.197 0.349 -0.702
250 H6 C 39 H6 C 39 6.329 0.523 -1.881
251 1H5* U 40 1H5* U 40 6.362 5.503 -8.268
252 2H5* U 40 2H5* U 40 5.801 5.574 -6.586
253 H4* U 40 H4* U 40 5.269 3.451 -8.653
254 H3* U 40 H3* U 40 3.474 5.379 -7.189
255 1H2* U 40 1H2* U 40 1.765 3.710 -7.233
256 2HO* U 40 2HO* U 40 3.400 2.389 -9.164
257 H1* U 40 H1* U 40 3.568 1.493 -6.893
258 H3 U 40 H3 U 40 0.315 1.830 -3.545
259 H5 U 40 H5 U 40 3.894 3.509 -2.124
260 H6 U 40 H6 U 40 4.738 3.439 -4.378
261 1H5* C 41 1H5* C 41 0.204 7.784 -9.005
262 2H5* C 41 2H5* C 41 0.099 7.483 -7.259
263 H4* C 41 H4* C 41 -1.022 5.953 -9.542
264 H3* C 41 H3* C 41 -2.051 6.939 -6.916
265 1H2* C 41 1H2* C 41 -3.543 5.065 -6.733
266 2HO* C 41 2HO* C 41 -4.263 4.438 -8.664
267 H1* C 41 H1* C 41 -1.611 3.181 -7.221
268 1H4 C 41 H41 C 41 0.443 5.424 -1.397
269 2H4 C 41 H42 C 41 -1.132 4.768 -1.009
270 H5 C 41 H5 C 41 1.250 5.664 -3.671
271 H6 C 41 H6 C 41 0.717 5.305 -6.024
272 1H5* U 42 1H5* U 42 -6.719 7.183 -9.840
273 2H5* U 42 2H5* U 42 -5.666 7.587 -8.470
274 H4* U 42 H4* U 42 -7.486 5.211 -8.793
275 H3* U 42 H3* U 42 -7.561 7.611 -6.994
276 1H2* U 42 1H2* U 42 -8.409 6.235 -5.212
277 2HO* U 42 2HO* U 42 -8.455 4.063 -7.060
278 H1* U 42 H1* U 42 -6.563 4.193 -5.540
279 H3 U 42 H3 U 42 -5.492 6.868 -1.913
280 H5 U 42 H5 U 42 -3.253 8.265 -5.184
281 H6 U 42 H6 U 42 -4.619 6.890 -6.612
282 1H5* G 43 1H5* G 43 -10.946 6.086 -5.671
283 2H5* G 43 2H5* G 43 -12.237 7.237 -6.071
284 H4* G 43 H4* G 43 -12.421 6.848 -3.775
285 H3* G 43 H3* G 43 -11.075 9.498 -4.267
286 1H2* G 43 1H2* G 43 -11.032 9.809 -1.879
287 2HO* G 43 2HO* G 43 -12.555 8.930 -0.703
288 H1* G 43 H1* G 43 -10.155 7.205 -1.318
289 H8 G 43 H8 G 43 -8.329 8.166 -4.384
290 H1 G 43 H1 G 43 -5.989 10.983 0.901
291 1H2 G 43 H21 G 43 -8.930 9.909 2.396
292 2H2 G 43 H22 G 43 -7.410 10.758 2.568
293 1H5* G 44 1H5* G 44 -14.102 10.054 -1.334
294 2H5* G 44 2H5* G 44 -14.889 11.620 -1.602
295 H4* G 44 H4* G 44 -13.973 11.322 0.675
296 H3* G 44 H3* G 44 -12.962 13.614 -0.995
297 1H2* G 44 1H2* G 44 -11.605 14.276 0.854
298 2HO* G 44 2HO* G 44 -12.978 14.144 2.570
299 H1* G 44 H1* G 44 -10.987 11.606 1.696
300 H8 G 44 H8 G 44 -10.366 11.823 -1.947
301 H1 G 44 H1 G 44 -5.693 14.507 1.566
302 1H2 G 44 H21 G 44 -7.962 14.278 4.182
303 2H2 G 44 H22 G 44 -6.370 14.767 3.646
304 1H5* C 45 1H5* C 45 -14.217 17.837 1.826
305 2H5* C 45 2H5* C 45 -12.870 17.502 0.720
306 H4* C 45 H4* C 45 -12.932 17.268 3.719
307 H3* C 45 H3* C 45 -11.529 19.133 1.843
308 1H2* C 45 1H2* C 45 -9.574 19.087 3.213
309 2HO* C 45 2HO* C 45 -11.257 18.865 5.168
310 H1* C 45 H1* C 45 -9.641 16.331 3.791
311 1H4 C 45 H41 C 45 -6.862 16.546 -2.167
312 2H4 C 45 H42 C 45 -5.564 16.955 -1.068
313 H5 C 45 H5 C 45 -9.168 16.331 -1.459
314 H6 C 45 H6 C 45 -10.688 16.439 0.445
315 1H5* C 46 1H5* C 46 -10.904 23.510 2.649
316 2H5* C 46 2H5* C 46 -9.983 22.796 1.310
317 H4* C 46 H4* C 46 -9.335 22.979 4.209
318 H3* C 46 H3* C 46 -7.861 23.557 1.668
319 1H2* C 46 1H2* C 46 -5.788 22.983 2.745
320 2HO* C 46 2HO* C 46 -6.217 23.869 4.809
321 H1* C 46 H1* C 46 -6.700 20.610 3.831
322 1H4 C 46 H41 C 46 -6.332 19.180 -2.595
323 2H4 C 46 H42 C 46 -4.658 19.249 -2.085
324 H5 C 46 H5 C 46 -8.175 19.819 -1.154
325 H6 C 46 H6 C 46 -8.781 20.656 1.055
326 H3T C 46 H3T C 46 -7.228 25.294 2.919
327 1H ARG 47 3H ARG 47 -0.925 -7.119 -0.716
328 2H ARG 47 2H ARG 47 -2.287 -7.056 0.297
329 3H ARG 47 1H ARG 47 -2.379 -6.460 -1.290
330 HA ARG 47 HA ARG 47 -0.878 -4.674 -0.787
331 1HB ARG 47 2HB ARG 47 -3.073 -5.005 1.286
332 2HB ARG 47 1HB ARG 47 -2.240 -3.489 0.943
333 1HG ARG 47 2HG ARG 47 -3.252 -4.769 -1.485
334 2HG ARG 47 1HG ARG 47 -4.535 -4.408 -0.332
335 1HD ARG 47 2HD ARG 47 -4.429 -2.382 -1.420
336 2HD ARG 47 1HD ARG 47 -3.231 -2.092 -0.160
337 HE ARG 47 HE ARG 47 -1.518 -2.211 -1.810
338 1HH1 ARG 47 1HH2 ARG 47 -4.460 -1.698 -3.251
339 2HH1 ARG 47 2HH2 ARG 47 -4.039 -2.340 -4.803
340 1HH2 ARG 47 1HH1 ARG 47 -1.020 -3.672 -3.728
341 2HH2 ARG 47 2HH1 ARG 47 -2.084 -3.448 -5.074
No H/Q in entry = 341
Start of MODEL 12
1 1H5* G 16 1H5* G 16 3.506 23.131 -4.910
2 2H5* G 16 2H5* G 16 1.805 22.747 -5.223
3 H4* G 16 H4* G 16 2.828 24.852 -3.325
4 H3* G 16 H3* G 16 1.938 22.035 -2.809
5 1H2* G 16 1H2* G 16 0.774 22.767 -0.844
6 2HO* G 16 2HO* G 16 2.039 25.288 -1.286
7 H1* G 16 H1* G 16 -0.397 25.010 -2.007
8 H8 G 16 H8 G 16 -0.346 22.427 -4.677
9 H1 G 16 H1 G 16 -5.004 21.496 -0.343
10 1H2 G 16 H21 G 16 -3.319 23.893 1.518
11 2H2 G 16 H22 G 16 -4.675 22.794 1.407
12 H5T G 16 H5T G 16 3.265 25.072 -5.873
13 1H5* G 17 1H5* G 17 3.558 20.850 1.987
14 2H5* G 17 2H5* G 17 2.409 20.143 0.833
15 H4* G 17 H4* G 17 1.921 22.235 2.935
16 H3* G 17 H3* G 17 0.944 19.423 2.571
17 1H2* G 17 1H2* G 17 -1.200 20.062 3.454
18 2HO* G 17 2HO* G 17 -0.035 22.620 3.972
19 H1* G 17 H1* G 17 -1.458 22.361 1.928
20 H8 G 17 H8 G 17 0.129 20.628 -0.696
21 H1 G 17 H1 G 17 -5.392 17.679 0.782
22 1H2 G 17 H21 G 17 -5.204 19.496 3.734
23 2H2 G 17 H22 G 17 -6.085 18.332 2.769
24 1H5* C 18 1H5* C 18 -1.124 20.291 5.936
25 2H5* C 18 2H5* C 18 -0.272 19.378 7.196
26 H4* C 18 H4* C 18 -2.562 18.957 7.498
27 H3* C 18 H3* C 18 -1.170 16.615 6.225
28 1H2* C 18 1H2* C 18 -3.257 15.443 6.213
29 2HO* C 18 2HO* C 18 -4.861 15.919 7.567
30 H1* C 18 H1* C 18 -4.818 17.665 5.425
31 1H4 C 18 H41 C 18 -2.214 15.201 -0.129
32 2H4 C 18 H42 C 18 -3.777 14.436 0.045
33 H5 C 18 H5 C 18 -1.264 16.655 1.561
34 H6 C 18 H6 C 18 -1.632 17.685 3.742
35 1H5* C 19 1H5* C 19 -2.282 12.590 9.429
36 2H5* C 19 2H5* C 19 -2.073 12.892 7.691
37 H4* C 19 H4* C 19 -4.635 12.934 9.278
38 H3* C 19 H3* C 19 -3.538 10.977 7.283
39 1H2* C 19 1H2* C 19 -5.758 10.668 6.403
40 2HO* C 19 2HO* C 19 -6.646 12.350 8.535
41 H1* C 19 H1* C 19 -6.372 13.372 6.261
42 1H4 C 19 H41 C 19 -2.151 12.462 1.268
43 2H4 C 19 H42 C 19 -3.694 11.913 0.654
44 H5 C 19 H5 C 19 -1.806 13.108 3.580
45 H6 C 19 H6 C 19 -2.870 13.349 5.763
46 1H5* A 20 1H5* A 20 -7.020 9.135 8.543
47 2H5* A 20 2H5* A 20 -6.569 7.567 9.239
48 H4* A 20 H4* A 20 -8.354 7.241 7.695
49 H3* A 20 H3* A 20 -5.711 6.153 6.763
50 1H2* A 20 1H2* A 20 -6.777 5.392 4.756
51 2HO* A 20 2HO* A 20 -8.700 4.569 5.432
52 H1* A 20 H1* A 20 -8.317 7.712 4.355
53 H8 A 20 H8 A 20 -5.018 8.964 5.462
54 1H6 A 20 H61 A 20 -2.634 8.822 1.221
55 2H6 A 20 H62 A 20 -2.989 8.092 -0.328
56 H2 A 20 H2 A 20 -6.965 6.042 0.075
57 1H5* G 21 1H5* G 21 -6.780 1.069 5.789
58 2H5* G 21 2H5* G 21 -5.636 2.271 5.157
59 H4* G 21 H4* G 21 -8.383 1.604 4.124
60 H3* G 21 H3* G 21 -5.626 1.180 3.014
61 1H2* G 21 1H2* G 21 -6.524 1.518 0.787
62 2HO* G 21 2HO* G 21 -9.055 1.996 2.014
63 H1* G 21 H1* G 21 -7.639 3.923 1.453
64 H8 G 21 H8 G 21 -5.020 4.073 3.917
65 H1 G 21 H1 G 21 -2.571 4.328 -2.020
66 1H2 G 21 H21 G 21 -5.666 3.100 -3.000
67 2H2 G 21 H22 G 21 -4.061 3.610 -3.477
68 1H5* A 22 1H5* A 22 -7.795 -2.653 0.282
69 2H5* A 22 2H5* A 22 -6.578 -1.453 0.762
70 H4* A 22 H4* A 22 -8.557 -1.052 -1.476
71 H3* A 22 H3* A 22 -5.846 -2.326 -1.617
72 1H2* A 22 1H2* A 22 -5.399 -1.100 -3.651
73 2HO* A 22 2HO* A 22 -8.160 -0.450 -3.465
74 H1* A 22 H1* A 22 -6.171 1.345 -2.645
75 H8 A 22 H8 A 22 -4.962 -0.007 0.484
76 1H6 A 22 H61 A 22 -0.165 0.453 -0.087
77 2H6 A 22 H62 A 22 0.859 0.717 -1.480
78 H2 A 22 H2 A 22 -1.851 1.013 -5.052
79 1H5* U 23 1H5* U 23 -7.509 -1.941 -5.778
80 2H5* U 23 2H5* U 23 -7.933 -3.654 -5.945
81 H4* U 23 H4* U 23 -6.588 -2.059 -7.769
82 H3* U 23 H3* U 23 -7.837 -4.453 -7.968
83 1H2* U 23 1H2* U 23 -6.044 -5.797 -7.075
84 2HO* U 23 2HO* U 23 -6.423 -6.473 -9.271
85 H1* U 23 H1* U 23 -4.078 -4.042 -8.642
86 H3 U 23 H3 U 23 -0.865 -6.915 -7.245
87 H5 U 23 H5 U 23 -2.682 -5.597 -3.687
88 H6 U 23 H6 U 23 -4.326 -4.471 -5.033
89 1H5* U 25 1H5* U 25 -10.125 -1.320 -8.257
90 2H5* U 25 2H5* U 25 -10.271 -1.345 -10.027
91 H4* U 25 H4* U 25 -9.278 0.740 -10.269
92 H3* U 25 H3* U 25 -7.509 0.238 -8.254
93 1H2* U 25 1H2* U 25 -9.089 0.666 -6.460
94 2HO* U 25 2HO* U 25 -8.744 2.949 -5.885
95 H1* U 25 H1* U 25 -10.069 2.975 -8.232
96 H3 U 25 H3 U 25 -13.119 4.526 -5.364
97 H5 U 25 H5 U 25 -13.129 0.398 -4.555
98 H6 U 25 H6 U 25 -11.386 0.146 -6.200
99 1H5* G 26 1H5* G 26 -5.828 -1.602 -10.481
100 2H5* G 26 2H5* G 26 -5.289 -0.714 -9.043
101 H4* G 26 H4* G 26 -4.191 -0.106 -11.764
102 H3* G 26 H3* G 26 -3.398 -2.444 -10.067
103 1H2* G 26 1H2* G 26 -1.083 -1.965 -10.498
104 2HO* G 26 2HO* G 26 -1.375 -1.371 -12.729
105 H1* G 26 H1* G 26 -1.255 0.759 -10.034
106 H8 G 26 H8 G 26 -3.678 -0.691 -7.637
107 H1 G 26 H1 G 26 2.441 -1.449 -5.821
108 1H2 G 26 H21 G 26 3.192 -0.492 -9.073
109 2H2 G 26 H22 G 26 3.789 -0.989 -7.505
110 1H5* A 27 1H5* A 27 -0.552 -5.613 -12.690
111 2H5* A 27 2H5* A 27 -0.800 -5.263 -10.968
112 H4* A 27 H4* A 27 1.270 -4.076 -12.809
113 H3* A 27 H3* A 27 1.464 -6.120 -10.626
114 1H2* A 27 1H2* A 27 3.546 -5.158 -9.906
115 2HO* A 27 2HO* A 27 4.755 -3.944 -11.197
116 H1* A 27 H1* A 27 2.675 -2.528 -9.946
117 H8 A 27 H8 A 27 -0.444 -4.069 -8.931
118 1H6 A 27 H61 A 27 0.430 -4.950 -4.234
119 2H6 A 27 H62 A 27 1.879 -4.916 -3.255
120 H2 A 27 H2 A 27 5.269 -3.804 -5.977
121 1H5* G 28 1H5* G 28 5.063 -6.145 -12.246
122 2H5* G 28 2H5* G 28 5.733 -7.738 -12.648
123 H4* G 28 H4* G 28 7.232 -6.580 -11.183
124 H3* G 28 H3* G 28 5.880 -8.988 -10.012
125 1H2* G 28 1H2* G 28 6.966 -8.595 -7.922
126 2HO* G 28 2HO* G 28 8.561 -6.708 -9.351
127 H1* G 28 H1* G 28 6.689 -5.790 -7.935
128 H8 G 28 H8 G 28 3.492 -7.297 -9.147
129 H1 G 28 H1 G 28 4.105 -7.328 -2.748
130 1H2 G 28 H21 G 28 7.417 -6.501 -3.375
131 2H2 G 28 H22 G 28 6.179 -6.841 -2.187
132 1H5* C 29 1H5* C 29 9.950 -9.207 -8.866
133 2H5* C 29 2H5* C 29 10.536 -10.860 -9.135
134 H4* C 29 H4* C 29 10.980 -10.245 -6.875
135 H3* C 29 H3* C 29 8.827 -12.315 -7.200
136 1H2* C 29 1H2* C 29 8.519 -12.363 -4.842
137 2HO* C 29 2HO* C 29 11.000 -10.957 -4.736
138 H1* C 29 H1* C 29 8.890 -9.565 -4.428
139 1H4 C 29 H41 C 29 2.518 -10.695 -5.864
140 2H4 C 29 H42 C 29 2.589 -10.255 -4.172
141 H5 C 29 H5 C 29 4.492 -10.916 -7.250
142 H6 C 29 H6 C 29 6.924 -10.769 -7.294
143 1H5* C 30 1H5* C 30 9.029 -15.854 -7.687
144 2H5* C 30 2H5* C 30 8.359 -14.234 -7.958
145 H4* C 30 H4* C 30 6.904 -16.433 -7.431
146 H3* C 30 H3* C 30 6.182 -13.902 -7.960
147 1H2* C 30 1H2* C 30 6.464 -13.026 -5.731
148 2HO* C 30 2HO* C 30 4.143 -12.983 -6.442
149 H1* C 30 H1* C 30 5.203 -15.582 -4.617
150 1H4 C 30 H41 C 30 7.970 -12.230 0.309
151 2H4 C 30 H42 C 30 8.583 -13.840 0.612
152 H5 C 30 H5 C 30 6.736 -11.647 -1.693
153 H6 C 30 H6 C 30 5.845 -12.481 -3.795
154 1H5* U 31 1H5* U 31 4.662 -17.237 -9.915
155 2H5* U 31 2H5* U 31 6.215 -16.533 -9.428
156 H4* U 31 H4* U 31 5.087 -16.701 -12.217
157 H3* U 31 H3* U 31 6.335 -18.776 -11.064
158 1H2* U 31 1H2* U 31 8.330 -17.564 -10.391
159 2HO* U 31 2HO* U 31 8.785 -18.482 -13.055
160 H1* U 31 H1* U 31 8.307 -16.243 -13.157
161 H3 U 31 H3 U 31 12.376 -14.678 -11.791
162 H5 U 31 H5 U 31 9.582 -12.923 -9.188
163 H6 U 31 H6 U 31 7.900 -14.359 -10.139
164 1H5* G 32 1H5* G 32 7.719 -20.599 -12.225
165 2H5* G 32 2H5* G 32 7.130 -21.969 -13.188
166 H4* G 32 H4* G 32 6.247 -23.013 -11.175
167 H3* G 32 H3* G 32 6.240 -20.637 -9.854
168 1H2* G 32 1H2* G 32 8.642 -20.418 -9.667
169 2HO* G 32 2HO* G 32 7.406 -21.067 -7.488
170 H1* G 32 H1* G 32 8.729 -23.432 -9.106
171 H8 G 32 H8 G 32 10.538 -21.000 -11.505
172 H1 G 32 H1 G 32 14.305 -24.380 -7.534
173 1H2 G 32 H21 G 32 11.319 -25.570 -6.223
174 2H2 G 32 H22 G 32 13.066 -25.588 -6.168
175 1H5* G 33 1H5* G 33 2.243 -23.379 -6.512
176 2H5* G 33 2H5* G 33 2.245 -21.908 -7.504
177 H4* G 33 H4* G 33 2.331 -21.607 -5.000
178 H3* G 33 H3* G 33 3.330 -19.919 -6.865
179 1H2* G 33 1H2* G 33 5.590 -20.786 -6.859
180 2HO* G 33 2HO* G 33 5.536 -18.984 -4.646
181 H1* G 33 H1* G 33 5.364 -21.039 -3.813
182 H8 G 33 H8 G 33 6.177 -23.728 -6.400
183 H1 G 33 H1 G 33 11.136 -21.846 -2.762
184 1H2 G 33 H21 G 33 8.949 -19.415 -1.595
185 2H2 G 33 H22 G 33 10.551 -20.116 -1.529
186 1H5* G 34 1H5* G 34 4.705 -16.805 -3.037
187 2H5* G 34 2H5* G 34 4.025 -18.436 -2.878
188 H4* G 34 H4* G 34 2.183 -17.408 -1.513
189 H3* G 34 H3* G 34 3.003 -14.929 -2.210
190 1H2* G 34 1H2* G 34 5.169 -15.022 -1.162
191 2HO* G 34 2HO* G 34 4.720 -13.372 0.085
192 H1* G 34 H1* G 34 3.873 -16.445 1.219
193 H8 G 34 H8 G 34 6.506 -14.750 1.420
194 H1 G 34 H1 G 34 8.850 -20.701 0.738
195 1H2 G 34 H21 G 34 5.705 -21.456 -0.523
196 2H2 G 34 H22 G 34 7.311 -22.023 -0.121
197 1H5* A 35 1H5* A 35 -0.766 -13.652 1.112
198 2H5* A 35 2H5* A 35 0.506 -14.842 1.448
199 H4* A 35 H4* A 35 -2.422 -14.960 1.967
200 H3* A 35 H3* A 35 0.020 -15.259 3.609
201 1H2* A 35 1H2* A 35 -0.731 -17.217 4.745
202 2HO* A 35 2HO* A 35 -2.906 -16.477 5.058
203 H1* A 35 H1* A 35 -1.734 -18.593 2.596
204 H8 A 35 H8 A 35 0.719 -17.368 0.478
205 1H6 A 35 H61 A 35 4.806 -19.424 2.121
206 2H6 A 35 H62 A 35 5.234 -20.209 3.624
207 H2 A 35 H2 A 35 1.576 -20.117 6.231
208 1H5* G 36 1H5* G 36 -0.219 -11.524 6.101
209 2H5* G 36 2H5* G 36 -0.148 -11.854 4.357
210 H4* G 36 H4* G 36 2.112 -11.789 6.343
211 H3* G 36 H3* G 36 1.365 -10.008 4.049
212 1H2* G 36 1H2* G 36 3.696 -9.736 3.518
213 2HO* G 36 2HO* G 36 5.110 -9.864 5.087
214 H1* G 36 H1* G 36 4.317 -12.422 3.620
215 H8 G 36 H8 G 36 0.927 -12.776 2.420
216 H1 G 36 H1 G 36 4.710 -10.150 -2.066
217 1H2 G 36 H21 G 36 6.924 -9.627 0.557
218 2H2 G 36 H22 G 36 6.589 -9.448 -1.151
219 1H5* C 37 1H5* C 37 4.356 -8.095 6.151
220 2H5* C 37 2H5* C 37 4.212 -6.327 6.204
221 H4* C 37 H4* C 37 6.297 -7.200 5.150
222 H3* C 37 H3* C 37 4.510 -5.320 3.626
223 1H2* C 37 1H2* C 37 6.091 -5.400 1.816
224 2HO* C 37 2HO* C 37 7.765 -6.986 3.492
225 H1* C 37 H1* C 37 6.433 -8.175 1.894
226 1H4 C 37 H41 C 37 0.655 -7.373 -1.180
227 2H4 C 37 H42 C 37 1.832 -6.876 -2.375
228 H5 C 37 H5 C 37 1.245 -7.890 1.113
229 H6 C 37 H6 C 37 3.072 -8.025 2.717
230 1H5* U 38 1H5* U 38 8.457 -3.844 3.352
231 2H5* U 38 2H5* U 38 8.488 -2.072 3.298
232 H4* U 38 H4* U 38 9.532 -3.111 1.337
233 H3* U 38 H3* U 38 7.114 -1.377 0.857
234 1H2* U 38 1H2* U 38 7.441 -1.747 -1.496
235 2HO* U 38 2HO* U 38 9.387 -2.090 -2.247
236 H1* U 38 H1* U 38 7.939 -4.499 -1.246
237 H3 U 38 H3 U 38 3.881 -4.014 -3.289
238 H5 U 38 H5 U 38 3.106 -3.720 0.835
239 H6 U 38 H6 U 38 5.479 -3.626 1.198
240 1H5* C 39 1H5* C 39 10.117 0.056 -1.918
241 2H5* C 39 2H5* C 39 9.779 1.776 -2.194
242 H4* C 39 H4* C 39 9.647 0.313 -4.213
243 H3* C 39 H3* C 39 7.282 2.015 -3.445
244 1H2* C 39 1H2* C 39 6.175 1.208 -5.408
245 2HO* C 39 2HO* C 39 7.247 0.162 -7.046
246 H1* C 39 H1* C 39 7.012 -1.469 -5.103
247 1H4 C 39 H41 C 39 1.783 -0.890 -1.138
248 2H4 C 39 H42 C 39 1.124 -1.274 -2.711
249 H5 C 39 H5 C 39 4.130 -0.416 -0.772
250 H6 C 39 H6 C 39 6.308 -0.191 -1.845
251 1H5* U 40 1H5* U 40 6.425 5.560 -7.308
252 2H5* U 40 2H5* U 40 5.750 5.047 -5.748
253 H4* U 40 H4* U 40 5.530 3.719 -8.433
254 H3* U 40 H3* U 40 3.517 4.924 -6.562
255 1H2* U 40 1H2* U 40 1.938 3.219 -7.206
256 2HO* U 40 2HO* U 40 2.461 1.710 -8.848
257 H1* U 40 H1* U 40 3.693 1.110 -6.886
258 H3 U 40 H3 U 40 0.711 1.737 -3.318
259 H5 U 40 H5 U 40 4.480 3.211 -2.180
260 H6 U 40 H6 U 40 5.168 3.021 -4.478
261 1H5* C 41 1H5* C 41 1.062 4.731 -9.843
262 2H5* C 41 2H5* C 41 0.016 6.165 -9.875
263 H4* C 41 H4* C 41 -1.167 4.012 -9.509
264 H3* C 41 H3* C 41 -1.417 6.193 -7.452
265 1H2* C 41 1H2* C 41 -2.965 4.802 -6.251
266 2HO* C 41 2HO* C 41 -4.154 3.735 -7.763
267 H1* C 41 H1* C 41 -1.357 2.529 -6.426
268 1H4 C 41 H41 C 41 1.665 6.018 -1.749
269 2H4 C 41 H42 C 41 0.159 5.549 -0.989
270 H5 C 41 H5 C 41 2.120 5.657 -4.108
271 H6 C 41 H6 C 41 1.224 4.765 -6.195
272 1H5* U 42 1H5* U 42 -6.443 6.232 -9.366
273 2H5* U 42 2H5* U 42 -5.305 6.674 -8.077
274 H4* U 42 H4* U 42 -7.600 4.731 -7.976
275 H3* U 42 H3* U 42 -7.075 7.356 -6.620
276 1H2* U 42 1H2* U 42 -8.149 6.525 -4.635
277 2HO* U 42 2HO* U 42 -9.591 4.970 -4.732
278 H1* U 42 H1* U 42 -6.817 4.101 -4.592
279 H3 U 42 H3 U 42 -5.021 6.960 -1.452
280 H5 U 42 H5 U 42 -2.765 7.472 -4.962
281 H6 U 42 H6 U 42 -4.432 6.187 -6.132
282 1H5* G 43 1H5* G 43 -10.993 6.399 -5.478
283 2H5* G 43 2H5* G 43 -11.957 7.885 -5.500
284 H4* G 43 H4* G 43 -11.883 6.758 -3.301
285 H3* G 43 H3* G 43 -10.879 9.591 -3.492
286 1H2* G 43 1H2* G 43 -10.491 9.528 -1.124
287 2HO* G 43 2HO* G 43 -11.757 6.971 -1.101
288 H1* G 43 H1* G 43 -9.375 6.944 -1.117
289 H8 G 43 H8 G 43 -7.827 8.350 -4.089
290 H1 G 43 H1 G 43 -5.556 11.069 1.275
291 1H2 G 43 H21 G 43 -8.335 9.645 2.790
292 2H2 G 43 H22 G 43 -6.893 10.619 2.969
293 1H5* G 44 1H5* G 44 -13.632 13.171 -3.151
294 2H5* G 44 2H5* G 44 -12.224 12.097 -3.253
295 H4* G 44 H4* G 44 -14.145 11.754 -1.001
296 H3* G 44 H3* G 44 -12.315 14.118 -1.233
297 1H2* G 44 1H2* G 44 -11.642 13.826 1.050
298 2HO* G 44 2HO* G 44 -12.797 12.662 2.481
299 H1* G 44 H1* G 44 -11.328 11.054 0.919
300 H8 G 44 H8 G 44 -9.938 11.537 -2.272
301 H1 G 44 H1 G 44 -6.260 14.485 2.103
302 1H2 G 44 H21 G 44 -9.031 14.198 4.171
303 2H2 G 44 H22 G 44 -7.382 14.749 3.979
304 1H5* C 45 1H5* C 45 -13.635 14.865 2.401
305 2H5* C 45 2H5* C 45 -14.615 16.342 2.345
306 H4* C 45 H4* C 45 -13.088 16.629 4.103
307 H3* C 45 H3* C 45 -12.304 18.223 1.680
308 1H2* C 45 1H2* C 45 -10.383 19.023 2.861
309 2HO* C 45 2HO* C 45 -11.498 19.371 4.872
310 H1* C 45 H1* C 45 -9.738 16.556 4.072
311 1H4 C 45 H41 C 45 -7.205 16.252 -2.021
312 2H4 C 45 H42 C 45 -5.923 16.864 -1.002
313 H5 C 45 H5 C 45 -9.465 15.891 -1.222
314 H6 C 45 H6 C 45 -10.940 16.036 0.716
315 1H5* C 46 1H5* C 46 -12.577 23.286 3.524
316 2H5* C 46 2H5* C 46 -11.843 22.627 2.049
317 H4* C 46 H4* C 46 -10.619 23.312 4.668
318 H3* C 46 H3* C 46 -9.911 23.799 1.796
319 1H2* C 46 1H2* C 46 -7.581 23.782 2.366
320 2HO* C 46 2HO* C 46 -7.776 24.927 4.359
321 H1* C 46 H1* C 46 -7.692 21.519 3.986
322 1H4 C 46 H41 C 46 -8.047 19.047 -2.117
323 2H4 C 46 H42 C 46 -6.347 19.379 -1.872
324 H5 C 46 H5 C 46 -9.761 19.715 -0.536
325 H6 C 46 H6 C 46 -10.186 20.842 1.586
326 H3T C 46 H3T C 46 -9.658 25.783 2.532
327 1H ARG 47 2H ARG 47 -1.149 -6.488 3.396
328 2H ARG 47 1H ARG 47 -1.723 -4.942 3.799
329 3H ARG 47 3H ARG 47 -2.627 -5.940 2.765
330 HA ARG 47 HA ARG 47 -0.931 -5.819 1.071
331 1HB ARG 47 2HB ARG 47 -2.047 -3.275 2.232
332 2HB ARG 47 1HB ARG 47 -0.997 -3.213 0.816
333 1HG ARG 47 2HG ARG 47 -2.576 -5.086 -0.115
334 2HG ARG 47 1HG ARG 47 -3.702 -4.498 1.106
335 1HD ARG 47 2HD ARG 47 -4.032 -3.389 -1.098
336 2HD ARG 47 1HD ARG 47 -3.600 -2.245 0.172
337 HE ARG 47 HE ARG 47 -1.334 -2.146 -0.793
338 1HH1 ARG 47 1HH1 ARG 47 -0.314 -3.963 -2.360
339 2HH1 ARG 47 2HH1 ARG 47 -0.970 -3.814 -3.956
340 1HH2 ARG 47 1HH2 ARG 47 -3.695 -1.914 -2.940
341 2HH2 ARG 47 2HH2 ARG 47 -2.891 -2.650 -4.286
No H/Q in entry = 341
Start of MODEL 13
1 1H5* G 16 1H5* G 16 2.088 22.505 -5.847
2 2H5* G 16 2H5* G 16 0.414 21.948 -5.695
3 H4* G 16 H4* G 16 1.895 23.671 -3.714
4 H3* G 16 H3* G 16 1.437 20.707 -3.751
5 1H2* G 16 1H2* G 16 0.986 20.748 -1.395
6 2HO* G 16 2HO* G 16 1.852 23.469 -1.490
7 H1* G 16 H1* G 16 -0.653 23.004 -1.442
8 H8 G 16 H8 G 16 -0.900 20.639 -4.447
9 H1 G 16 H1 G 16 -5.012 19.453 0.353
10 1H2 G 16 H21 G 16 -3.225 21.889 2.063
11 2H2 G 16 H22 G 16 -4.542 20.737 2.082
12 H5T G 16 H5T G 16 1.359 24.610 -5.959
13 1H5* G 17 1H5* G 17 5.070 19.537 0.299
14 2H5* G 17 2H5* G 17 3.687 18.680 -0.409
15 H4* G 17 H4* G 17 3.744 20.669 1.835
16 H3* G 17 H3* G 17 2.908 17.797 1.625
17 1H2* G 17 1H2* G 17 1.128 18.192 3.180
18 2HO* G 17 2HO* G 17 1.076 19.923 4.506
19 H1* G 17 H1* G 17 0.274 20.603 2.068
20 H8 G 17 H8 G 17 1.290 18.461 -0.800
21 H1 G 17 H1 G 17 -4.490 16.964 1.589
22 1H2 G 17 H21 G 17 -3.574 19.014 4.236
23 2H2 G 17 H22 G 17 -4.787 17.972 3.526
24 1H5* C 18 1H5* C 18 2.821 15.403 5.820
25 2H5* C 18 2H5* C 18 2.012 15.362 4.241
26 H4* C 18 H4* C 18 1.024 16.769 6.720
27 H3* C 18 H3* C 18 0.307 14.093 5.577
28 1H2* C 18 1H2* C 18 -2.007 14.499 6.096
29 2HO* C 18 2HO* C 18 -1.834 15.533 8.083
30 H1* C 18 H1* C 18 -2.076 17.068 5.052
31 1H4 C 18 H41 C 18 -1.852 13.290 -0.346
32 2H4 C 18 H42 C 18 -3.501 13.129 0.220
33 H5 C 18 H5 C 18 -0.132 14.443 0.917
34 H6 C 18 H6 C 18 0.350 15.664 2.975
35 1H5* C 19 1H5* C 19 -1.213 10.644 8.143
36 2H5* C 19 2H5* C 19 -1.286 11.053 6.417
37 H4* C 19 H4* C 19 -3.446 11.534 8.469
38 H3* C 19 H3* C 19 -3.090 9.318 6.488
39 1H2* C 19 1H2* C 19 -5.417 9.417 5.911
40 2HO* C 19 2HO* C 19 -6.839 10.080 7.334
41 H1* C 19 H1* C 19 -5.561 12.174 5.678
42 1H4 C 19 H41 C 19 -2.245 10.478 0.244
43 2H4 C 19 H42 C 19 -3.864 9.894 -0.068
44 H5 C 19 H5 C 19 -1.559 11.371 2.391
45 H6 C 19 H6 C 19 -2.286 11.882 4.663
46 1H5* A 20 1H5* A 20 -6.397 8.065 8.296
47 2H5* A 20 2H5* A 20 -6.285 6.373 8.818
48 H4* A 20 H4* A 20 -8.154 6.643 7.342
49 H3* A 20 H3* A 20 -5.882 5.022 6.226
50 1H2* A 20 1H2* A 20 -7.131 4.719 4.211
51 2HO* A 20 2HO* A 20 -9.166 4.276 4.984
52 H1* A 20 H1* A 20 -8.144 7.358 4.095
53 H8 A 20 H8 A 20 -4.562 7.671 5.005
54 1H6 A 20 H61 A 20 -2.600 7.446 0.552
55 2H6 A 20 H62 A 20 -3.240 7.007 -1.016
56 H2 A 20 H2 A 20 -7.550 5.911 -0.408
57 1H5* G 21 1H5* G 21 -8.048 0.500 4.794
58 2H5* G 21 2H5* G 21 -6.670 1.512 4.316
59 H4* G 21 H4* G 21 -9.477 1.566 3.232
60 H3* G 21 H3* G 21 -6.848 0.714 2.068
61 1H2* G 21 1H2* G 21 -7.556 1.549 -0.090
62 2HO* G 21 2HO* G 21 -9.710 1.366 -0.306
63 H1* G 21 H1* G 21 -8.144 4.024 0.885
64 H8 G 21 H8 G 21 -5.707 3.241 3.414
65 H1 G 21 H1 G 21 -2.889 3.735 -2.341
66 1H2 G 21 H21 G 21 -6.105 3.437 -3.597
67 2H2 G 21 H22 G 21 -4.398 3.613 -3.935
68 1H5* A 22 1H5* A 22 -10.117 -2.230 -1.202
69 2H5* A 22 2H5* A 22 -8.598 -1.834 -0.373
70 H4* A 22 H4* A 22 -9.798 -0.402 -2.744
71 H3* A 22 H3* A 22 -7.547 -2.381 -2.565
72 1H2* A 22 1H2* A 22 -6.292 -1.092 -4.134
73 2HO* A 22 2HO* A 22 -8.748 0.270 -4.637
74 H1* A 22 H1* A 22 -7.094 1.454 -3.177
75 H8 A 22 H8 A 22 -6.219 -0.145 -0.058
76 1H6 A 22 H61 A 22 -1.389 0.368 -0.144
77 2H6 A 22 H62 A 22 -0.244 0.729 -1.418
78 H2 A 22 H2 A 22 -2.597 1.100 -5.223
79 1H5* U 23 1H5* U 23 -6.424 -1.644 -6.067
80 2H5* U 23 2H5* U 23 -8.099 -1.992 -6.533
81 H4* U 23 H4* U 23 -6.865 -2.253 -8.472
82 H3* U 23 H3* U 23 -8.257 -4.439 -7.683
83 1H2* U 23 1H2* U 23 -6.407 -5.610 -6.666
84 2HO* U 23 2HO* U 23 -7.222 -6.811 -8.564
85 H1* U 23 H1* U 23 -4.652 -4.636 -8.986
86 H3 U 23 H3 U 23 -0.873 -6.386 -7.368
87 H5 U 23 H5 U 23 -3.023 -5.487 -3.867
88 H6 U 23 H6 U 23 -4.832 -4.725 -5.267
89 1H5* U 25 1H5* U 25 -11.076 -1.838 -8.211
90 2H5* U 25 2H5* U 25 -11.108 -2.206 -9.947
91 H4* U 25 H4* U 25 -9.930 -0.331 -10.519
92 H3* U 25 H3* U 25 -8.140 -0.745 -8.507
93 1H2* U 25 1H2* U 25 -9.542 0.208 -6.769
94 2HO* U 25 2HO* U 25 -8.882 2.602 -6.820
95 H1* U 25 H1* U 25 -10.263 2.311 -8.886
96 H3 U 25 H3 U 25 -13.326 4.631 -6.614
97 H5 U 25 H5 U 25 -12.986 1.110 -4.340
98 H6 U 25 H6 U 25 -11.422 0.289 -5.977
99 1H5* G 26 1H5* G 26 -5.745 -2.404 -11.355
100 2H5* G 26 2H5* G 26 -5.409 -1.866 -9.701
101 H4* G 26 H4* G 26 -4.066 -0.799 -12.173
102 H3* G 26 H3* G 26 -3.228 -3.049 -10.382
103 1H2* G 26 1H2* G 26 -0.971 -2.244 -10.408
104 2HO* G 26 2HO* G 26 -1.096 -1.680 -12.723
105 H1* G 26 H1* G 26 -1.588 0.450 -10.086
106 H8 G 26 H8 G 26 -4.061 -1.192 -7.923
107 H1 G 26 H1 G 26 1.849 -1.215 -5.398
108 1H2 G 26 H21 G 26 2.870 -0.354 -8.605
109 2H2 G 26 H22 G 26 3.331 -0.714 -6.957
110 1H5* A 27 1H5* A 27 0.334 -5.666 -12.764
111 2H5* A 27 2H5* A 27 0.012 -5.593 -11.019
112 H4* A 27 H4* A 27 2.023 -4.076 -12.647
113 H3* A 27 H3* A 27 2.232 -5.996 -10.354
114 1H2* A 27 1H2* A 27 4.112 -4.764 -9.503
115 2HO* A 27 2HO* A 27 3.943 -3.122 -11.830
116 H1* A 27 H1* A 27 2.954 -2.262 -9.761
117 H8 A 27 H8 A 27 -0.026 -4.183 -8.929
118 1H6 A 27 H61 A 27 0.525 -4.659 -4.120
119 2H6 A 27 H62 A 27 1.863 -4.366 -3.031
120 H2 A 27 H2 A 27 5.301 -2.934 -5.541
121 1H5* G 28 1H5* G 28 6.074 -5.566 -11.609
122 2H5* G 28 2H5* G 28 6.967 -7.100 -11.623
123 H4* G 28 H4* G 28 7.991 -5.427 -10.162
124 H3* G 28 H3* G 28 7.021 -7.986 -8.934
125 1H2* G 28 1H2* G 28 7.705 -7.210 -6.776
126 2HO* G 28 2HO* G 28 9.544 -5.924 -8.165
127 H1* G 28 H1* G 28 6.798 -4.571 -7.095
128 H8 G 28 H8 G 28 4.168 -6.717 -8.585
129 H1 G 28 H1 G 28 4.026 -6.628 -2.161
130 1H2 G 28 H21 G 28 7.158 -5.159 -2.425
131 2H2 G 28 H22 G 28 5.880 -5.736 -1.379
132 1H5* C 29 1H5* C 29 10.939 -6.932 -7.084
133 2H5* C 29 2H5* C 29 11.863 -8.429 -7.314
134 H4* C 29 H4* C 29 12.093 -7.765 -5.047
135 H3* C 29 H3* C 29 10.301 -10.156 -5.390
136 1H2* C 29 1H2* C 29 10.091 -10.255 -2.999
137 2HO* C 29 2HO* C 29 12.371 -9.714 -2.643
138 H1* C 29 H1* C 29 9.797 -7.460 -2.671
139 1H4 C 29 H41 C 29 3.949 -10.095 -4.369
140 2H4 C 29 H42 C 29 3.829 -9.633 -2.687
141 H5 C 29 H5 C 29 5.978 -9.841 -5.666
142 H6 C 29 H6 C 29 8.307 -9.123 -5.600
143 1H5* C 30 1H5* C 30 9.129 -12.408 -6.002
144 2H5* C 30 2H5* C 30 9.626 -11.737 -4.437
145 H4* C 30 H4* C 30 10.242 -14.584 -5.023
146 H3* C 30 H3* C 30 7.664 -14.064 -5.504
147 1H2* C 30 1H2* C 30 7.243 -12.857 -3.431
148 2HO* C 30 2HO* C 30 6.728 -15.628 -3.026
149 H1* C 30 H1* C 30 8.814 -15.074 -2.013
150 1H4 C 30 H41 C 30 8.454 -9.845 2.053
151 2H4 C 30 H42 C 30 8.553 -11.281 3.046
152 H5 C 30 H5 C 30 8.441 -9.919 -0.372
153 H6 C 30 H6 C 30 8.499 -11.380 -2.324
154 1H5* U 31 1H5* U 31 4.756 -17.956 -6.279
155 2H5* U 31 2H5* U 31 5.051 -16.547 -7.318
156 H4* U 31 H4* U 31 3.188 -16.807 -4.976
157 H3* U 31 H3* U 31 2.512 -17.246 -7.537
158 1H2* U 31 1H2* U 31 3.255 -15.117 -8.414
159 2HO* U 31 2HO* U 31 1.321 -13.750 -8.464
160 H1* U 31 H1* U 31 2.025 -13.768 -5.953
161 H3 U 31 H3 U 31 3.108 -9.921 -8.108
162 H5 U 31 H5 U 31 6.785 -11.873 -7.512
163 H6 U 31 H6 U 31 5.558 -13.792 -6.728
164 1H5* G 32 1H5* G 32 1.213 -20.320 -7.767
165 2H5* G 32 2H5* G 32 0.111 -20.710 -6.432
166 H4* G 32 H4* G 32 2.131 -21.181 -5.029
167 H3* G 32 H3* G 32 3.765 -20.031 -6.783
168 1H2* G 32 1H2* G 32 3.207 -21.443 -8.681
169 2HO* G 32 2HO* G 32 4.922 -23.065 -8.767
170 H1* G 32 H1* G 32 3.387 -23.879 -6.838
171 H8 G 32 H8 G 32 0.437 -22.606 -8.910
172 H1 G 32 H1 G 32 3.240 -27.956 -11.124
173 1H2 G 32 H21 G 32 5.602 -27.365 -8.648
174 2H2 G 32 H22 G 32 5.065 -28.385 -9.964
175 1H5* G 33 1H5* G 33 4.362 -19.232 -4.416
176 2H5* G 33 2H5* G 33 5.721 -18.199 -3.934
177 H4* G 33 H4* G 33 4.300 -18.508 -2.059
178 H3* G 33 H3* G 33 6.967 -18.933 -1.794
179 1H2* G 33 1H2* G 33 6.888 -21.344 -1.992
180 2HO* G 33 2HO* G 33 6.396 -20.672 0.732
181 H1* G 33 H1* G 33 4.336 -21.267 -0.292
182 H8 G 33 H8 G 33 5.516 -22.862 -3.619
183 H1 G 33 H1 G 33 3.028 -26.888 0.735
184 1H2 G 33 H21 G 33 2.795 -24.068 2.747
185 2H2 G 33 H22 G 33 2.524 -25.789 2.577
186 1H5* G 34 1H5* G 34 6.292 -14.962 1.167
187 2H5* G 34 2H5* G 34 6.706 -15.518 2.800
188 H4* G 34 H4* G 34 4.846 -14.382 3.329
189 H3* G 34 H3* G 34 4.234 -16.987 3.500
190 1H2* G 34 1H2* G 34 3.413 -17.202 1.210
191 2HO* G 34 2HO* G 34 1.062 -17.075 1.416
192 H1* G 34 H1* G 34 1.910 -14.574 1.696
193 H8 G 34 H8 G 34 4.174 -16.144 -1.022
194 H1 G 34 H1 G 34 -1.425 -13.705 -3.035
195 1H2 G 34 H21 G 34 -1.977 -13.036 0.325
196 2H2 G 34 H22 G 34 -2.575 -12.945 -1.316
197 1H5* A 35 1H5* A 35 0.486 -15.221 7.568
198 2H5* A 35 2H5* A 35 0.840 -16.513 6.407
199 H4* A 35 H4* A 35 0.214 -13.695 5.582
200 H3* A 35 H3* A 35 -1.720 -15.836 6.317
201 1H2* A 35 1H2* A 35 -3.028 -15.521 4.344
202 2HO* A 35 2HO* A 35 -2.966 -13.744 3.152
203 H1* A 35 H1* A 35 -0.914 -15.512 2.585
204 H8 A 35 H8 A 35 0.697 -17.796 4.790
205 1H6 A 35 H61 A 35 -1.818 -21.890 4.031
206 2H6 A 35 H62 A 35 -3.357 -22.228 3.270
207 H2 A 35 H2 A 35 -5.014 -18.294 1.873
208 1H5* G 36 1H5* G 36 -1.243 -10.027 5.171
209 2H5* G 36 2H5* G 36 -0.565 -10.666 3.661
210 H4* G 36 H4* G 36 0.762 -10.309 6.324
211 H3* G 36 H3* G 36 1.196 -9.141 3.607
212 1H2* G 36 1H2* G 36 3.578 -9.158 3.913
213 2HO* G 36 2HO* G 36 4.025 -8.754 6.005
214 H1* G 36 H1* G 36 3.696 -11.783 4.690
215 H8 G 36 H8 G 36 0.989 -12.638 2.708
216 H1 G 36 H1 G 36 5.520 -10.110 -1.086
217 1H2 G 36 H21 G 36 6.839 -8.839 1.861
218 2H2 G 36 H22 G 36 6.964 -8.966 0.122
219 1H5* C 37 1H5* C 37 3.451 -5.111 6.622
220 2H5* C 37 2H5* C 37 2.683 -5.801 5.178
221 H4* C 37 H4* C 37 5.563 -6.095 6.021
222 H3* C 37 H3* C 37 4.276 -4.362 3.939
223 1H2* C 37 1H2* C 37 6.117 -4.802 2.453
224 2HO* C 37 2HO* C 37 8.027 -5.395 3.187
225 H1* C 37 H1* C 37 6.153 -7.544 2.860
226 1H4 C 37 H41 C 37 0.753 -6.713 -0.830
227 2H4 C 37 H42 C 37 2.066 -6.436 -1.951
228 H5 C 37 H5 C 37 1.096 -7.010 1.553
229 H6 C 37 H6 C 37 2.758 -7.063 3.336
230 1H5* U 38 1H5* U 38 8.139 -3.298 3.515
231 2H5* U 38 2H5* U 38 8.281 -1.541 3.717
232 H4* U 38 H4* U 38 9.286 -2.215 1.643
233 H3* U 38 H3* U 38 6.777 -0.579 1.373
234 1H2* U 38 1H2* U 38 7.015 -0.690 -1.008
235 2HO* U 38 2HO* U 38 9.169 -0.374 -1.343
236 H1* U 38 H1* U 38 7.773 -3.407 -1.088
237 H3 U 38 H3 U 38 3.640 -2.940 -3.030
238 H5 U 38 H5 U 38 2.942 -3.464 1.082
239 H6 U 38 H6 U 38 5.304 -3.191 1.443
240 1H5* C 39 1H5* C 39 8.493 3.513 -1.629
241 2H5* C 39 2H5* C 39 6.911 2.792 -1.273
242 H4* C 39 H4* C 39 8.840 2.134 -3.475
243 H3* C 39 H3* C 39 6.035 3.191 -3.426
244 1H2* C 39 1H2* C 39 5.535 1.939 -5.413
245 2HO* C 39 2HO* C 39 7.547 2.297 -6.483
246 H1* C 39 H1* C 39 6.719 -0.432 -4.573
247 1H4 C 39 H41 C 39 1.133 -0.298 -1.094
248 2H4 C 39 H42 C 39 0.632 -0.781 -2.699
249 H5 C 39 H5 C 39 3.384 0.437 -0.583
250 H6 C 39 H6 C 39 5.606 0.853 -1.507
251 1H5* U 40 1H5* U 40 5.137 5.742 -7.958
252 2H5* U 40 2H5* U 40 4.374 5.768 -6.355
253 H4* U 40 H4* U 40 4.275 3.662 -8.483
254 H3* U 40 H3* U 40 2.187 5.224 -6.990
255 1H2* U 40 1H2* U 40 0.724 3.345 -7.110
256 2HO* U 40 2HO* U 40 2.604 2.093 -8.849
257 H1* U 40 H1* U 40 2.710 1.393 -6.624
258 H3 U 40 H3 U 40 -0.562 1.887 -3.295
259 H5 U 40 H5 U 40 2.968 3.775 -2.026
260 H6 U 40 H6 U 40 3.804 3.562 -4.274
261 1H5* C 41 1H5* C 41 -0.956 7.817 -9.905
262 2H5* C 41 2H5* C 41 -0.233 7.324 -8.362
263 H4* C 41 H4* C 41 -1.347 5.429 -10.425
264 H3* C 41 H3* C 41 -2.743 6.724 -8.112
265 1H2* C 41 1H2* C 41 -3.803 4.637 -7.579
266 2HO* C 41 2HO* C 41 -4.064 3.093 -9.033
267 H1* C 41 H1* C 41 -1.512 3.082 -7.804
268 1H4 C 41 H41 C 41 -0.330 6.064 -2.082
269 2H4 C 41 H42 C 41 -1.751 5.111 -1.719
270 H5 C 41 H5 C 41 0.532 6.342 -4.329
271 H6 C 41 H6 C 41 0.222 5.744 -6.670
272 1H5* U 42 1H5* U 42 -5.730 4.396 -9.339
273 2H5* U 42 2H5* U 42 -7.012 5.454 -9.959
274 H4* U 42 H4* U 42 -7.975 3.891 -8.447
275 H3* U 42 H3* U 42 -7.905 6.717 -7.455
276 1H2* U 42 1H2* U 42 -8.878 6.035 -5.382
277 2HO* U 42 2HO* U 42 -10.432 4.596 -5.850
278 H1* U 42 H1* U 42 -7.350 3.705 -5.064
279 H3 U 42 H3 U 42 -6.170 6.994 -2.013
280 H5 U 42 H5 U 42 -3.521 7.290 -5.261
281 H6 U 42 H6 U 42 -4.960 5.793 -6.475
282 1H5* G 43 1H5* G 43 -12.547 8.357 -6.412
283 2H5* G 43 2H5* G 43 -10.910 8.908 -6.006
284 H4* G 43 H4* G 43 -12.765 7.154 -4.429
285 H3* G 43 H3* G 43 -11.529 9.841 -3.939
286 1H2* G 43 1H2* G 43 -11.311 9.321 -1.606
287 2HO* G 43 2HO* G 43 -12.242 7.420 -0.736
288 H1* G 43 H1* G 43 -10.309 6.747 -1.967
289 H8 G 43 H8 G 43 -8.736 8.472 -4.773
290 H1 G 43 H1 G 43 -6.144 10.192 0.855
291 1H2 G 43 H21 G 43 -8.953 8.702 2.248
292 2H2 G 43 H22 G 43 -7.448 9.553 2.513
293 1H5* G 44 1H5* G 44 -14.007 12.872 -1.112
294 2H5* G 44 2H5* G 44 -12.318 12.746 -1.642
295 H4* G 44 H4* G 44 -13.534 11.740 0.922
296 H3* G 44 H3* G 44 -11.693 14.028 0.325
297 1H2* G 44 1H2* G 44 -10.477 13.573 2.350
298 2HO* G 44 2HO* G 44 -11.486 12.685 3.986
299 H1* G 44 H1* G 44 -10.266 10.840 1.943
300 H8 G 44 H8 G 44 -10.021 11.700 -1.518
301 H1 G 44 H1 G 44 -4.898 13.885 1.695
302 1H2 G 44 H21 G 44 -6.829 13.346 4.525
303 2H2 G 44 H22 G 44 -5.307 13.890 3.858
304 1H5* C 45 1H5* C 45 -12.324 14.563 4.144
305 2H5* C 45 2H5* C 45 -13.033 16.143 4.527
306 H4* C 45 H4* C 45 -11.123 15.877 5.888
307 H3* C 45 H3* C 45 -10.683 17.842 3.655
308 1H2* C 45 1H2* C 45 -8.454 18.189 4.444
309 2HO* C 45 2HO* C 45 -8.805 18.268 6.661
310 H1* C 45 H1* C 45 -7.910 15.477 4.967
311 1H4 C 45 H41 C 45 -6.962 16.154 -1.521
312 2H4 C 45 H42 C 45 -5.452 16.648 -0.788
313 H5 C 45 H5 C 45 -8.948 15.644 -0.232
314 H6 C 45 H6 C 45 -9.888 15.522 2.016
315 1H5* C 46 1H5* C 46 -12.355 22.421 4.892
316 2H5* C 46 2H5* C 46 -11.776 21.151 3.797
317 H4* C 46 H4* C 46 -10.439 22.011 6.362
318 H3* C 46 H3* C 46 -9.926 22.888 3.541
319 1H2* C 46 1H2* C 46 -7.563 22.778 3.935
320 2HO* C 46 2HO* C 46 -7.069 23.450 5.905
321 H1* C 46 H1* C 46 -7.596 20.323 5.261
322 1H4 C 46 H41 C 46 -8.343 18.773 -1.118
323 2H4 C 46 H42 C 46 -6.618 18.964 -0.900
324 H5 C 46 H5 C 46 -9.954 19.268 0.622
325 H6 C 46 H6 C 46 -10.236 20.070 2.909
326 H3T C 46 H3T C 46 -9.682 24.012 6.111
327 1H ARG 47 2H ARG 47 0.945 -2.131 0.620
328 2H ARG 47 1H ARG 47 -0.579 -1.407 0.424
329 3H ARG 47 3H ARG 47 0.231 -1.287 1.909
330 HA ARG 47 HA ARG 47 -1.518 -2.916 2.084
331 1HB ARG 47 2HB ARG 47 -0.329 -3.752 -0.496
332 2HB ARG 47 1HB ARG 47 -0.773 -5.074 0.583
333 1HG ARG 47 2HG ARG 47 -2.860 -4.809 -0.274
334 2HG ARG 47 1HG ARG 47 -2.958 -3.412 0.800
335 1HD ARG 47 2HD ARG 47 -2.033 -1.992 -1.035
336 2HD ARG 47 1HD ARG 47 -2.080 -3.396 -2.102
337 HE ARG 47 HE ARG 47 -4.537 -2.237 -0.846
338 1HH1 ARG 47 1HH2 ARG 47 -5.743 -4.346 -1.875
339 2HH1 ARG 47 2HH2 ARG 47 -5.822 -4.183 -3.595
340 1HH2 ARG 47 1HH1 ARG 47 -3.363 -1.733 -3.743
341 2HH2 ARG 47 2HH1 ARG 47 -4.484 -2.686 -4.657
No H/Q in entry = 341
Start of MODEL 14
1 1H5* G 16 1H5* G 16 3.783 22.734 -4.863
2 2H5* G 16 2H5* G 16 2.052 22.379 -4.972
3 H4* G 16 H4* G 16 3.390 24.182 -2.962
4 H3* G 16 H3* G 16 2.452 21.342 -2.739
5 1H2* G 16 1H2* G 16 1.592 21.798 -0.549
6 2HO* G 16 2HO* G 16 3.273 23.090 0.248
7 H1* G 16 H1* G 16 0.407 24.243 -1.189
8 H8 G 16 H8 G 16 -0.081 22.072 -4.168
9 H1 G 16 H1 G 16 -4.145 20.745 0.636
10 1H2 G 16 H21 G 16 -2.058 22.764 2.538
11 2H2 G 16 H22 G 16 -3.489 21.759 2.479
12 H5T G 16 H5T G 16 3.230 24.957 -5.213
13 1H5* G 17 1H5* G 17 4.363 19.094 1.292
14 2H5* G 17 2H5* G 17 2.970 18.931 0.205
15 H4* G 17 H4* G 17 3.110 20.539 2.751
16 H3* G 17 H3* G 17 1.886 17.868 2.162
17 1H2* G 17 1H2* G 17 -0.006 18.439 3.536
18 2HO* G 17 2HO* G 17 0.075 19.995 5.017
19 H1* G 17 H1* G 17 -0.390 20.957 2.446
20 H8 G 17 H8 G 17 0.669 19.482 -0.621
21 H1 G 17 H1 G 17 -4.890 16.875 1.289
22 1H2 G 17 H21 G 17 -4.138 18.292 4.366
23 2H2 G 17 H22 G 17 -5.253 17.342 3.411
24 1H5* C 18 1H5* C 18 1.011 18.308 6.042
25 2H5* C 18 2H5* C 18 1.751 16.989 6.970
26 H4* C 18 H4* C 18 -0.567 17.184 7.546
27 H3* C 18 H3* C 18 0.137 14.694 6.012
28 1H2* C 18 1H2* C 18 -2.149 14.016 6.161
29 2HO* C 18 2HO* C 18 -2.453 16.133 8.052
30 H1* C 18 H1* C 18 -3.237 16.617 5.777
31 1H4 C 18 H41 C 18 -2.266 14.146 -0.268
32 2H4 C 18 H42 C 18 -3.903 13.705 0.164
33 H5 C 18 H5 C 18 -0.736 15.218 1.282
34 H6 C 18 H6 C 18 -0.477 16.082 3.549
35 1H5* C 19 1H5* C 19 -1.465 10.693 8.545
36 2H5* C 19 2H5* C 19 -1.427 11.407 6.921
37 H4* C 19 H4* C 19 -3.709 11.653 8.878
38 H3* C 19 H3* C 19 -3.286 9.642 6.691
39 1H2* C 19 1H2* C 19 -5.617 9.834 6.102
40 2HO* C 19 2HO* C 19 -7.019 10.373 7.592
41 H1* C 19 H1* C 19 -5.660 12.603 6.096
42 1H4 C 19 H41 C 19 -2.257 11.176 0.631
43 2H4 C 19 H42 C 19 -3.919 10.840 0.201
44 H5 C 19 H5 C 19 -1.566 11.734 2.886
45 H6 C 19 H6 C 19 -2.328 12.071 5.178
46 1H5* A 20 1H5* A 20 -6.790 8.396 8.094
47 2H5* A 20 2H5* A 20 -6.695 6.685 8.553
48 H4* A 20 H4* A 20 -8.508 6.993 7.029
49 H3* A 20 H3* A 20 -6.181 5.476 5.874
50 1H2* A 20 1H2* A 20 -7.430 5.235 3.840
51 2HO* A 20 2HO* A 20 -9.638 6.350 5.266
52 H1* A 20 H1* A 20 -8.388 7.881 3.801
53 H8 A 20 H8 A 20 -4.930 8.396 4.838
54 1H6 A 20 H61 A 20 -2.662 8.012 0.549
55 2H6 A 20 H62 A 20 -3.156 7.409 -1.017
56 H2 A 20 H2 A 20 -7.415 6.045 -0.608
57 1H5* G 21 1H5* G 21 -9.566 3.206 5.001
58 2H5* G 21 2H5* G 21 -9.216 1.468 5.065
59 H4* G 21 H4* G 21 -10.029 2.231 2.870
60 H3* G 21 H3* G 21 -7.291 0.984 3.009
61 1H2* G 21 1H2* G 21 -7.160 1.214 0.618
62 2HO* G 21 2HO* G 21 -9.236 0.665 -0.010
63 H1* G 21 H1* G 21 -8.185 3.828 0.567
64 H8 G 21 H8 G 21 -5.975 3.670 3.539
65 H1 G 21 H1 G 21 -2.731 4.036 -2.003
66 1H2 G 21 H21 G 21 -5.790 3.295 -3.465
67 2H2 G 21 H22 G 21 -4.089 3.637 -3.690
68 1H5* A 22 1H5* A 22 -8.612 -2.797 -0.995
69 2H5* A 22 2H5* A 22 -7.083 -2.181 -0.335
70 H4* A 22 H4* A 22 -8.881 -0.889 -2.378
71 H3* A 22 H3* A 22 -6.172 -2.158 -2.590
72 1H2* A 22 1H2* A 22 -5.530 -0.465 -4.187
73 2HO* A 22 2HO* A 22 -8.193 0.540 -3.972
74 H1* A 22 H1* A 22 -6.405 1.659 -2.668
75 H8 A 22 H8 A 22 -5.487 -0.176 0.219
76 1H6 A 22 H61 A 22 -0.632 0.122 0.095
77 2H6 A 22 H62 A 22 0.511 0.525 -1.166
78 H2 A 22 H2 A 22 -1.882 1.354 -4.874
79 1H5* U 23 1H5* U 23 -8.716 -2.960 -5.946
80 2H5* U 23 2H5* U 23 -8.994 -4.514 -6.752
81 H4* U 23 H4* U 23 -7.475 -2.507 -7.729
82 H3* U 23 H3* U 23 -8.150 -4.943 -8.726
83 1H2* U 23 1H2* U 23 -6.362 -6.168 -7.643
84 2HO* U 23 2HO* U 23 -4.628 -6.288 -9.247
85 H1* U 23 H1* U 23 -4.554 -3.779 -8.321
86 H3 U 23 H3 U 23 -1.082 -6.336 -6.921
87 H5 U 23 H5 U 23 -3.677 -6.209 -3.614
88 H6 U 23 H6 U 23 -5.298 -5.118 -5.023
89 1H5* U 25 1H5* U 25 -10.445 -1.218 -9.280
90 2H5* U 25 2H5* U 25 -9.797 -0.669 -10.839
91 H4* U 25 H4* U 25 -8.485 1.026 -9.748
92 H3* U 25 H3* U 25 -8.487 -0.379 -7.405
93 1H2* U 25 1H2* U 25 -10.782 0.103 -6.827
94 2HO* U 25 2HO* U 25 -9.455 1.036 -5.175
95 H1* U 25 H1* U 25 -10.269 2.905 -7.969
96 H3 U 25 H3 U 25 -14.362 4.415 -6.962
97 H5 U 25 H5 U 25 -15.102 0.439 -8.115
98 H6 U 25 H6 U 25 -12.723 0.148 -8.375
99 1H5* G 26 1H5* G 26 -6.323 -0.769 -10.412
100 2H5* G 26 2H5* G 26 -5.444 -1.100 -8.907
101 H4* G 26 H4* G 26 -4.512 0.190 -11.428
102 H3* G 26 H3* G 26 -3.552 -2.110 -9.770
103 1H2* G 26 1H2* G 26 -1.279 -1.584 -10.352
104 2HO* G 26 2HO* G 26 -0.759 -0.290 -12.023
105 H1* G 26 H1* G 26 -1.470 1.124 -9.861
106 H8 G 26 H8 G 26 -3.789 -0.329 -7.381
107 H1 G 26 H1 G 26 2.383 -1.105 -5.784
108 1H2 G 26 H21 G 26 3.027 -0.140 -9.055
109 2H2 G 26 H22 G 26 3.674 -0.644 -7.509
110 1H5* A 27 1H5* A 27 -0.931 -5.339 -12.386
111 2H5* A 27 2H5* A 27 -1.070 -4.987 -10.652
112 H4* A 27 H4* A 27 0.958 -3.934 -12.611
113 H3* A 27 H3* A 27 1.148 -5.862 -10.326
114 1H2* A 27 1H2* A 27 3.297 -4.957 -9.735
115 2HO* A 27 2HO* A 27 4.463 -4.310 -11.390
116 H1* A 27 H1* A 27 2.525 -2.301 -9.865
117 H8 A 27 H8 A 27 -0.618 -3.708 -8.709
118 1H6 A 27 H61 A 27 0.358 -4.437 -4.001
119 2H6 A 27 H62 A 27 1.831 -4.388 -3.060
120 H2 A 27 H2 A 27 5.166 -3.413 -5.906
121 1H5* G 28 1H5* G 28 5.670 -8.541 -11.489
122 2H5* G 28 2H5* G 28 4.598 -8.601 -10.076
123 H4* G 28 H4* G 28 6.947 -6.823 -10.614
124 H3* G 28 H3* G 28 6.265 -8.787 -8.455
125 1H2* G 28 1H2* G 28 7.391 -7.418 -6.844
126 2HO* G 28 2HO* G 28 8.793 -5.827 -7.408
127 H1* G 28 H1* G 28 6.334 -4.988 -7.723
128 H8 G 28 H8 G 28 3.287 -6.679 -8.181
129 H1 G 28 H1 G 28 4.891 -6.826 -1.956
130 1H2 G 28 H21 G 28 8.076 -6.024 -3.081
131 2H2 G 28 H22 G 28 7.036 -6.374 -1.719
132 1H5* C 29 1H5* C 29 10.028 -8.538 -7.594
133 2H5* C 29 2H5* C 29 10.900 -10.083 -7.650
134 H4* C 29 H4* C 29 11.200 -9.238 -5.484
135 H3* C 29 H3* C 29 9.199 -11.478 -5.533
136 1H2* C 29 1H2* C 29 8.896 -11.227 -3.168
137 2HO* C 29 2HO* C 29 11.163 -10.882 -2.715
138 H1* C 29 H1* C 29 8.834 -8.420 -3.180
139 1H4 C 29 H41 C 29 2.789 -10.241 -5.102
140 2H4 C 29 H42 C 29 2.734 -10.236 -3.353
141 H5 C 29 H5 C 29 4.837 -9.902 -6.358
142 H6 C 29 H6 C 29 7.230 -9.470 -6.183
143 1H5* C 30 1H5* C 30 11.791 -14.816 -2.112
144 2H5* C 30 2H5* C 30 10.067 -14.882 -2.524
145 H4* C 30 H4* C 30 11.376 -13.407 -0.251
146 H3* C 30 H3* C 30 10.607 -15.970 -0.103
147 1H2* C 30 1H2* C 30 8.320 -15.628 -0.843
148 2HO* C 30 2HO* C 30 8.438 -16.482 1.419
149 H1* C 30 H1* C 30 8.222 -13.156 0.965
150 1H4 C 30 H41 C 30 3.407 -12.401 -3.507
151 2H4 C 30 H42 C 30 2.604 -12.575 -1.962
152 H5 C 30 H5 C 30 5.804 -12.653 -3.784
153 H6 C 30 H6 C 30 7.905 -13.128 -2.636
154 1H5* U 31 1H5* U 31 8.888 -18.721 2.583
155 2H5* U 31 2H5* U 31 10.317 -18.403 3.586
156 H4* U 31 H4* U 31 10.429 -20.568 2.479
157 H3* U 31 H3* U 31 12.576 -18.947 2.711
158 1H2* U 31 1H2* U 31 12.385 -17.903 0.534
159 2HO* U 31 2HO* U 31 13.871 -20.313 0.203
160 H1* U 31 H1* U 31 11.697 -20.666 -0.600
161 H3 U 31 H3 U 31 12.107 -18.443 -4.578
162 H5 U 31 H5 U 31 8.755 -16.749 -2.685
163 H6 U 31 H6 U 31 9.354 -17.967 -0.696
164 1H5* G 32 1H5* G 32 12.549 -19.119 5.400
165 2H5* G 32 2H5* G 32 13.167 -20.567 6.221
166 H4* G 32 H4* G 32 10.318 -19.602 6.050
167 H3* G 32 H3* G 32 11.995 -18.740 7.924
168 1H2* G 32 1H2* G 32 12.814 -20.915 8.627
169 2HO* G 32 2HO* G 32 10.485 -20.804 10.234
170 H1* G 32 H1* G 32 9.934 -21.946 8.623
171 H8 G 32 H8 G 32 13.259 -22.967 6.936
172 H1 G 32 H1 G 32 10.536 -27.388 10.731
173 1H2 G 32 H21 G 32 8.190 -24.919 11.397
174 2H2 G 32 H22 G 32 8.733 -26.556 11.684
175 1H5* G 33 1H5* G 33 6.637 -17.456 8.561
176 2H5* G 33 2H5* G 33 7.285 -19.104 8.675
177 H4* G 33 H4* G 33 5.647 -17.996 6.397
178 H3* G 33 H3* G 33 4.469 -18.651 8.718
179 1H2* G 33 1H2* G 33 5.382 -20.886 8.906
180 2HO* G 33 2HO* G 33 3.731 -22.321 8.113
181 H1* G 33 H1* G 33 4.858 -21.273 5.913
182 H8 G 33 H8 G 33 8.296 -21.432 7.383
183 H1 G 33 H1 G 33 5.549 -27.197 6.627
184 1H2 G 33 H21 G 33 2.658 -25.384 5.986
185 2H2 G 33 H22 G 33 3.415 -26.955 6.130
186 1H5* G 34 1H5* G 34 -0.441 -17.665 7.573
187 2H5* G 34 2H5* G 34 -0.726 -17.849 5.831
188 H4* G 34 H4* G 34 -0.975 -15.533 7.052
189 H3* G 34 H3* G 34 -0.967 -16.120 4.420
190 1H2* G 34 1H2* G 34 1.423 -15.993 4.088
191 2HO* G 34 2HO* G 34 1.845 -13.796 3.325
192 H1* G 34 H1* G 34 1.458 -13.528 5.908
193 H8 G 34 H8 G 34 3.529 -15.022 3.584
194 H1 G 34 H1 G 34 6.659 -14.830 9.199
195 1H2 G 34 H21 G 34 3.516 -14.309 10.576
196 2H2 G 34 H22 G 34 5.235 -14.490 10.845
197 1H5* A 35 1H5* A 35 -4.485 -11.261 4.513
198 2H5* A 35 2H5* A 35 -4.306 -12.582 3.343
199 H4* A 35 H4* A 35 -1.918 -11.074 4.338
200 H3* A 35 H3* A 35 -3.771 -9.504 3.207
201 1H2* A 35 1H2* A 35 -4.109 -10.854 1.216
202 2HO* A 35 2HO* A 35 -2.750 -9.838 -0.442
203 H1* A 35 H1* A 35 -1.066 -11.162 1.048
204 H8 A 35 H8 A 35 -3.922 -13.745 1.159
205 1H6 A 35 H61 A 35 -3.136 -15.713 -3.223
206 2H6 A 35 H62 A 35 -2.043 -15.326 -4.532
207 H2 A 35 H2 A 35 0.345 -11.751 -3.223
208 1H5* G 36 1H5* G 36 -0.804 -10.344 6.079
209 2H5* G 36 2H5* G 36 -0.088 -8.914 6.849
210 H4* G 36 H4* G 36 1.476 -10.643 7.081
211 H3* G 36 H3* G 36 2.276 -8.651 4.992
212 1H2* G 36 1H2* G 36 4.248 -9.938 4.515
213 2HO* G 36 2HO* G 36 3.530 -11.833 6.499
214 H1* G 36 H1* G 36 2.950 -12.371 4.330
215 H8 G 36 H8 G 36 0.173 -10.753 2.965
216 H1 G 36 H1 G 36 5.211 -9.802 -0.905
217 1H2 G 36 H21 G 36 7.112 -10.776 1.824
218 2H2 G 36 H22 G 36 7.083 -10.241 0.158
219 1H5* C 37 1H5* C 37 5.526 -8.737 6.260
220 2H5* C 37 2H5* C 37 6.210 -7.281 7.009
221 H4* C 37 H4* C 37 7.658 -7.829 5.261
222 H3* C 37 H3* C 37 5.881 -5.527 4.507
223 1H2* C 37 1H2* C 37 6.916 -5.460 2.354
224 2HO* C 37 2HO* C 37 9.063 -5.705 2.845
225 H1* C 37 H1* C 37 7.053 -8.260 2.002
226 1H4 C 37 H41 C 37 0.938 -6.566 0.182
227 2H4 C 37 H42 C 37 1.917 -6.393 -1.258
228 H5 C 37 H5 C 37 1.879 -7.072 2.362
229 H6 C 37 H6 C 37 3.941 -7.521 3.587
230 1H5* U 38 1H5* U 38 8.328 -1.535 3.210
231 2H5* U 38 2H5* U 38 6.879 -2.399 2.658
232 H4* U 38 H4* U 38 9.626 -2.481 1.416
233 H3* U 38 H3* U 38 7.136 -1.014 0.613
234 1H2* U 38 1H2* U 38 7.612 -1.505 -1.691
235 2HO* U 38 2HO* U 38 9.632 -1.715 -2.282
236 H1* U 38 H1* U 38 8.167 -4.190 -1.294
237 H3 U 38 H3 U 38 3.964 -3.591 -3.142
238 H5 U 38 H5 U 38 3.446 -3.835 1.024
239 H6 U 38 H6 U 38 5.833 -3.653 1.260
240 1H5* C 39 1H5* C 39 9.996 0.395 -1.950
241 2H5* C 39 2H5* C 39 9.822 2.127 -2.294
242 H4* C 39 H4* C 39 9.639 0.731 -4.299
243 H3* C 39 H3* C 39 7.238 2.382 -3.538
244 1H2* C 39 1H2* C 39 6.146 1.565 -5.509
245 2HO* C 39 2HO* C 39 7.947 1.682 -6.924
246 H1* C 39 H1* C 39 6.989 -1.099 -5.195
247 1H4 C 39 H41 C 39 1.828 -0.524 -1.140
248 2H4 C 39 H42 C 39 1.135 -0.860 -2.710
249 H5 C 39 H5 C 39 4.183 -0.075 -0.810
250 H6 C 39 H6 C 39 6.355 0.091 -1.909
251 1H5* U 40 1H5* U 40 6.449 5.645 -7.810
252 2H5* U 40 2H5* U 40 5.816 5.547 -6.155
253 H4* U 40 H4* U 40 5.347 3.683 -8.467
254 H3* U 40 H3* U 40 3.528 5.435 -6.834
255 1H2* U 40 1H2* U 40 1.809 3.796 -7.061
256 2HO* U 40 2HO* U 40 1.989 2.091 -8.579
257 H1* U 40 H1* U 40 3.542 1.535 -6.863
258 H3 U 40 H3 U 40 0.343 1.807 -3.464
259 H5 U 40 H5 U 40 3.971 3.341 -2.003
260 H6 U 40 H6 U 40 4.806 3.320 -4.262
261 1H5* C 41 1H5* C 41 -0.250 7.092 -10.011
262 2H5* C 41 2H5* C 41 -0.196 7.035 -8.238
263 H4* C 41 H4* C 41 -1.567 5.255 -10.177
264 H3* C 41 H3* C 41 -2.304 6.591 -7.602
265 1H2* C 41 1H2* C 41 -3.834 4.813 -7.077
266 2HO* C 41 2HO* C 41 -4.755 4.012 -8.851
267 H1* C 41 H1* C 41 -2.018 2.804 -7.552
268 1H4 C 41 H41 C 41 0.526 5.420 -2.094
269 2H4 C 41 H42 C 41 -0.978 4.722 -1.537
270 H5 C 41 H5 C 41 1.105 5.600 -4.445
271 H6 C 41 H6 C 41 0.368 5.126 -6.721
272 1H5* U 42 1H5* U 42 -7.169 6.817 -9.964
273 2H5* U 42 2H5* U 42 -5.946 7.170 -8.729
274 H4* U 42 H4* U 42 -7.928 4.901 -8.766
275 H3* U 42 H3* U 42 -7.762 7.408 -7.124
276 1H2* U 42 1H2* U 42 -8.554 6.177 -5.211
277 2HO* U 42 2HO* U 42 -9.986 4.822 -6.631
278 H1* U 42 H1* U 42 -6.815 4.044 -5.534
279 H3 U 42 H3 U 42 -5.369 6.833 -2.147
280 H5 U 42 H5 U 42 -3.390 8.053 -5.648
281 H6 U 42 H6 U 42 -4.883 6.638 -6.898
282 1H5* G 43 1H5* G 43 -11.233 6.108 -5.781
283 2H5* G 43 2H5* G 43 -12.482 7.353 -5.973
284 H4* G 43 H4* G 43 -12.423 6.725 -3.692
285 H3* G 43 H3* G 43 -11.206 9.443 -4.148
286 1H2* G 43 1H2* G 43 -10.918 9.604 -1.765
287 2HO* G 43 2HO* G 43 -12.492 7.224 -1.658
288 H1* G 43 H1* G 43 -9.964 6.972 -1.465
289 H8 G 43 H8 G 43 -8.370 8.154 -4.566
290 H1 G 43 H1 G 43 -5.763 10.763 0.701
291 1H2 G 43 H21 G 43 -8.573 9.526 2.318
292 2H2 G 43 H22 G 43 -7.067 10.407 2.441
293 1H5* G 44 1H5* G 44 -13.983 9.642 -0.914
294 2H5* G 44 2H5* G 44 -14.825 11.202 -0.949
295 H4* G 44 H4* G 44 -13.674 10.673 1.193
296 H3* G 44 H3* G 44 -12.965 13.202 -0.279
297 1H2* G 44 1H2* G 44 -11.460 13.731 1.496
298 2HO* G 44 2HO* G 44 -12.456 13.340 3.365
299 H1* G 44 H1* G 44 -10.621 11.025 1.946
300 H8 G 44 H8 G 44 -10.327 11.595 -1.674
301 H1 G 44 H1 G 44 -5.615 14.430 1.661
302 1H2 G 44 H21 G 44 -7.636 13.830 4.418
303 2H2 G 44 H22 G 44 -6.137 14.486 3.801
304 1H5* C 45 1H5* C 45 -13.958 17.124 2.737
305 2H5* C 45 2H5* C 45 -12.625 16.703 1.642
306 H4* C 45 H4* C 45 -12.677 16.411 4.643
307 H3* C 45 H3* C 45 -11.394 18.455 2.868
308 1H2* C 45 1H2* C 45 -9.442 18.449 4.263
309 2HO* C 45 2HO* C 45 -10.000 18.268 6.327
310 H1* C 45 H1* C 45 -9.250 15.681 4.487
311 1H4 C 45 H41 C 45 -7.098 16.829 -1.635
312 2H4 C 45 H42 C 45 -5.770 17.338 -0.617
313 H5 C 45 H5 C 45 -9.263 16.190 -0.753
314 H6 C 45 H6 C 45 -10.584 15.904 1.277
315 1H5* C 46 1H5* C 46 -10.683 22.557 6.358
316 2H5* C 46 2H5* C 46 -10.293 22.461 4.628
317 H4* C 46 H4* C 46 -8.640 21.861 7.010
318 H3* C 46 H3* C 46 -8.184 23.232 4.384
319 1H2* C 46 1H2* C 46 -5.873 22.593 4.447
320 2HO* C 46 2HO* C 46 -4.873 22.150 6.283
321 H1* C 46 H1* C 46 -6.316 19.953 5.219
322 1H4 C 46 H41 C 46 -7.965 19.908 -1.157
323 2H4 C 46 H42 C 46 -6.216 19.952 -1.170
324 H5 C 46 H5 C 46 -9.275 20.154 0.870
325 H6 C 46 H6 C 46 -9.167 20.489 3.284
326 H3T C 46 H3T C 46 -8.536 24.509 6.090
327 1H ARG 47 3H ARG 47 -1.021 -1.843 3.099
328 2H ARG 47 2H ARG 47 -0.997 -0.969 1.642
329 3H ARG 47 1H ARG 47 -2.316 -1.974 2.010
330 HA ARG 47 HA ARG 47 -0.977 -3.933 1.825
331 1HB ARG 47 2HB ARG 47 -1.044 -1.931 -0.389
332 2HB ARG 47 1HB ARG 47 -0.046 -3.366 -0.625
333 1HG ARG 47 2HG ARG 47 -1.849 -4.754 -0.768
334 2HG ARG 47 1HG ARG 47 -2.732 -3.895 0.494
335 1HD ARG 47 2HD ARG 47 -3.788 -3.707 -1.777
336 2HD ARG 47 1HD ARG 47 -3.379 -2.152 -1.056
337 HE ARG 47 HE ARG 47 -1.182 -2.496 -2.524
338 1HH1 ARG 47 1HH2 ARG 47 -4.308 -1.817 -3.345
339 2HH1 ARG 47 2HH2 ARG 47 -4.190 -2.284 -5.009
340 1HH2 ARG 47 1HH1 ARG 47 -1.063 -3.748 -4.645
341 2HH2 ARG 47 2HH1 ARG 47 -2.342 -3.369 -5.747
No H/Q in entry = 341
Start of MODEL 15
1 1H5* G 16 1H5* G 16 5.988 22.154 -4.135
2 2H5* G 16 2H5* G 16 4.314 21.713 -4.510
3 H4* G 16 H4* G 16 5.282 23.672 -2.439
4 H3* G 16 H3* G 16 4.129 20.911 -2.217
5 1H2* G 16 1H2* G 16 2.884 21.587 -0.283
6 2HO* G 16 2HO* G 16 4.286 22.858 0.847
7 H1* G 16 H1* G 16 2.003 24.018 -1.322
8 H8 G 16 H8 G 16 2.007 21.656 -4.190
9 H1 G 16 H1 G 16 -3.012 20.852 -0.250
10 1H2 G 16 H21 G 16 -1.244 22.920 1.908
11 2H2 G 16 H22 G 16 -2.686 21.972 1.622
12 H5T G 16 H5T G 16 5.552 24.247 -4.871
13 1H5* G 17 1H5* G 17 4.882 18.719 2.018
14 2H5* G 17 2H5* G 17 3.704 18.709 0.691
15 H4* G 17 H4* G 17 3.519 20.354 3.214
16 H3* G 17 H3* G 17 2.296 17.701 2.542
17 1H2* G 17 1H2* G 17 0.233 18.397 3.560
18 2HO* G 17 2HO* G 17 0.165 19.943 5.033
19 H1* G 17 H1* G 17 0.147 20.896 2.354
20 H8 G 17 H8 G 17 1.624 19.109 -0.405
21 H1 G 17 H1 G 17 -4.451 17.233 0.560
22 1H2 G 17 H21 G 17 -4.130 18.832 3.624
23 2H2 G 17 H22 G 17 -5.150 17.921 2.531
24 1H5* C 18 1H5* C 18 1.145 18.381 6.352
25 2H5* C 18 2H5* C 18 1.482 17.003 7.418
26 H4* C 18 H4* C 18 -0.842 17.660 7.555
27 H3* C 18 H3* C 18 -0.293 14.947 6.386
28 1H2* C 18 1H2* C 18 -2.637 14.625 6.100
29 2HO* C 18 2HO* C 18 -3.469 15.312 8.025
30 H1* C 18 H1* C 18 -3.217 17.311 5.351
31 1H4 C 18 H41 C 18 -1.608 14.208 -0.241
32 2H4 C 18 H42 C 18 -3.328 13.950 -0.049
33 H5 C 18 H5 C 18 -0.235 15.266 1.458
34 H6 C 18 H6 C 18 -0.240 16.273 3.683
35 1H5* C 19 1H5* C 19 -1.549 11.224 8.673
36 2H5* C 19 2H5* C 19 -1.726 11.024 6.919
37 H4* C 19 H4* C 19 -3.667 11.986 8.952
38 H3* C 19 H3* C 19 -3.753 10.052 6.670
39 1H2* C 19 1H2* C 19 -6.063 10.589 6.263
40 2HO* C 19 2HO* C 19 -7.296 11.690 7.702
41 H1* C 19 H1* C 19 -5.748 13.326 6.336
42 1H4 C 19 H41 C 19 -2.757 11.656 0.691
43 2H4 C 19 H42 C 19 -4.462 11.665 0.302
44 H5 C 19 H5 C 19 -1.917 11.937 2.946
45 H6 C 19 H6 C 19 -2.543 12.288 5.277
46 1H5* A 20 1H5* A 20 -7.246 9.224 8.068
47 2H5* A 20 2H5* A 20 -7.317 7.540 8.625
48 H4* A 20 H4* A 20 -9.121 7.885 7.133
49 H3* A 20 H3* A 20 -6.927 6.203 5.954
50 1H2* A 20 1H2* A 20 -8.224 6.002 3.947
51 2HO* A 20 2HO* A 20 -10.328 7.355 5.321
52 H1* A 20 H1* A 20 -8.976 8.701 3.836
53 H8 A 20 H8 A 20 -5.562 9.191 4.860
54 1H6 A 20 H61 A 20 -3.191 8.337 0.697
55 2H6 A 20 H62 A 20 -3.656 7.590 -0.816
56 H2 A 20 H2 A 20 -7.950 6.342 -0.388
57 1H5* G 21 1H5* G 21 -10.363 4.171 5.113
58 2H5* G 21 2H5* G 21 -10.194 2.421 5.348
59 H4* G 21 H4* G 21 -10.878 2.987 3.078
60 H3* G 21 H3* G 21 -8.207 1.639 3.400
61 1H2* G 21 1H2* G 21 -8.002 1.642 1.006
62 2HO* G 21 2HO* G 21 -10.698 2.586 0.962
63 H1* G 21 H1* G 21 -8.908 4.279 0.679
64 H8 G 21 H8 G 21 -6.786 4.300 3.722
65 H1 G 21 H1 G 21 -3.386 4.079 -1.731
66 1H2 G 21 H21 G 21 -6.426 3.316 -3.217
67 2H2 G 21 H22 G 21 -4.710 3.583 -3.420
68 1H5* A 22 1H5* A 22 -9.894 -2.330 -0.412
69 2H5* A 22 2H5* A 22 -8.313 -1.936 0.291
70 H4* A 22 H4* A 22 -9.820 -0.377 -1.806
71 H3* A 22 H3* A 22 -7.451 -2.203 -1.994
72 1H2* A 22 1H2* A 22 -6.401 -0.718 -3.533
73 2HO* A 22 2HO* A 22 -7.545 0.476 -4.870
74 H1* A 22 H1* A 22 -7.220 1.688 -2.293
75 H8 A 22 H8 A 22 -6.111 0.120 0.678
76 1H6 A 22 H61 A 22 -1.279 0.391 0.211
77 2H6 A 22 H62 A 22 -0.220 0.668 -1.154
78 H2 A 22 H2 A 22 -2.851 1.176 -4.758
79 1H5* U 23 1H5* U 23 -6.564 -1.425 -5.365
80 2H5* U 23 2H5* U 23 -8.210 -1.827 -5.887
81 H4* U 23 H4* U 23 -6.853 -1.985 -7.780
82 H3* U 23 H3* U 23 -8.299 -4.194 -7.120
83 1H2* U 23 1H2* U 23 -6.481 -5.421 -6.111
84 2HO* U 23 2HO* U 23 -7.181 -6.667 -7.918
85 H1* U 23 H1* U 23 -4.678 -4.311 -8.338
86 H3 U 23 H3 U 23 -1.032 -6.405 -6.801
87 H5 U 23 H5 U 23 -3.045 -5.356 -3.259
88 H6 U 23 H6 U 23 -4.827 -4.480 -4.626
89 1H5* U 25 1H5* U 25 -10.942 -1.297 -7.614
90 2H5* U 25 2H5* U 25 -11.112 -1.841 -9.294
91 H4* U 25 H4* U 25 -9.684 -0.182 -10.103
92 H3* U 25 H3* U 25 -8.105 -0.322 -7.880
93 1H2* U 25 1H2* U 25 -9.577 0.972 -6.457
94 2HO* U 25 2HO* U 25 -7.988 2.833 -7.923
95 H1* U 25 H1* U 25 -10.087 2.701 -8.941
96 H3 U 25 H3 U 25 -13.142 5.441 -7.188
97 H5 U 25 H5 U 25 -13.348 2.112 -4.629
98 H6 U 25 H6 U 25 -11.660 1.056 -5.985
99 1H5* G 26 1H5* G 26 -6.098 -0.672 -11.245
100 2H5* G 26 2H5* G 26 -5.777 -2.201 -10.405
101 H4* G 26 H4* G 26 -3.953 -0.639 -11.744
102 H3* G 26 H3* G 26 -3.634 -2.948 -9.870
103 1H2* G 26 1H2* G 26 -1.287 -2.497 -9.694
104 2HO* G 26 2HO* G 26 -0.744 -2.047 -11.806
105 H1* G 26 H1* G 26 -1.494 0.271 -9.486
106 H8 G 26 H8 G 26 -4.350 -0.948 -7.506
107 H1 G 26 H1 G 26 1.274 -1.672 -4.485
108 1H2 G 26 H21 G 26 2.658 -0.953 -7.587
109 2H2 G 26 H22 G 26 2.929 -1.343 -5.903
110 1H5* A 27 1H5* A 27 -0.035 -5.824 -12.132
111 2H5* A 27 2H5* A 27 -0.290 -5.550 -10.398
112 H4* A 27 H4* A 27 1.687 -4.202 -12.226
113 H3* A 27 H3* A 27 2.007 -6.194 -10.012
114 1H2* A 27 1H2* A 27 4.006 -5.074 -9.283
115 2HO* A 27 2HO* A 27 5.078 -3.642 -10.527
116 H1* A 27 H1* A 27 2.945 -2.520 -9.352
117 H8 A 27 H8 A 27 -0.038 -4.423 -8.421
118 1H6 A 27 H61 A 27 0.746 -5.036 -3.677
119 2H6 A 27 H62 A 27 2.132 -4.780 -2.641
120 H2 A 27 H2 A 27 5.454 -3.279 -5.264
121 1H5* G 28 1H5* G 28 6.860 -6.375 -12.086
122 2H5* G 28 2H5* G 28 6.705 -8.023 -11.448
123 H4* G 28 H4* G 28 8.502 -6.265 -10.558
124 H3* G 28 H3* G 28 7.145 -8.460 -9.009
125 1H2* G 28 1H2* G 28 8.401 -7.726 -7.074
126 2HO* G 28 2HO* G 28 9.636 -5.794 -8.771
127 H1* G 28 H1* G 28 7.764 -5.046 -7.418
128 H8 G 28 H8 G 28 4.831 -7.061 -8.605
129 H1 G 28 H1 G 28 5.102 -6.439 -2.215
130 1H2 G 28 H21 G 28 8.282 -5.174 -2.784
131 2H2 G 28 H22 G 28 7.045 -5.592 -1.619
132 1H5* C 29 1H5* C 29 9.914 -12.748 -9.068
133 2H5* C 29 2H5* C 29 8.563 -11.700 -8.594
134 H4* C 29 H4* C 29 11.480 -11.056 -8.193
135 H3* C 29 H3* C 29 9.542 -12.365 -6.314
136 1H2* C 29 1H2* C 29 10.498 -11.064 -4.489
137 2HO* C 29 2HO* C 29 12.519 -10.455 -4.777
138 H1* C 29 H1* C 29 10.069 -8.696 -5.778
139 1H4 C 29 H41 C 29 3.752 -10.162 -5.236
140 2H4 C 29 H42 C 29 4.259 -10.297 -3.570
141 H5 C 29 H5 C 29 5.301 -9.976 -7.079
142 H6 C 29 H6 C 29 7.654 -9.828 -7.691
143 1H5* C 30 1H5* C 30 14.958 -11.074 -5.150
144 2H5* C 30 2H5* C 30 15.174 -12.545 -4.187
145 H4* C 30 H4* C 30 15.336 -10.935 -2.609
146 H3* C 30 H3* C 30 13.087 -12.423 -2.245
147 1H2* C 30 1H2* C 30 11.545 -10.764 -3.071
148 2HO* C 30 2HO* C 30 12.080 -10.028 -0.373
149 H1* C 30 H1* C 30 13.320 -8.660 -1.727
150 1H4 C 30 H41 C 30 8.874 -5.384 -5.264
151 2H4 C 30 H42 C 30 10.345 -4.763 -5.978
152 H5 C 30 H5 C 30 8.848 -7.251 -3.709
153 H6 C 30 H6 C 30 10.243 -8.813 -2.458
154 1H5* U 31 1H5* U 31 11.851 -13.869 -1.553
155 2H5* U 31 2H5* U 31 11.770 -14.736 -0.008
156 H4* U 31 H4* U 31 11.895 -16.198 -1.999
157 H3* U 31 H3* U 31 13.039 -16.746 0.389
158 1H2* U 31 1H2* U 31 15.239 -15.891 -0.134
159 2HO* U 31 2HO* U 31 15.956 -17.872 0.296
160 H1* U 31 H1* U 31 14.943 -17.137 -2.919
161 H3 U 31 H3 U 31 19.193 -15.884 -3.740
162 H5 U 31 H5 U 31 17.342 -12.337 -2.449
163 H6 U 31 H6 U 31 15.373 -13.631 -1.951
164 1H5* G 32 1H5* G 32 14.656 -21.150 -0.635
165 2H5* G 32 2H5* G 32 14.144 -20.341 -2.130
166 H4* G 32 H4* G 32 12.724 -22.349 -2.606
167 H3* G 32 H3* G 32 13.165 -23.266 -0.078
168 1H2* G 32 1H2* G 32 15.522 -23.722 -0.368
169 2HO* G 32 2HO* G 32 15.567 -26.032 -1.210
170 H1* G 32 H1* G 32 14.817 -24.720 -3.184
171 H8 G 32 H8 G 32 17.336 -22.031 -2.258
172 H1 G 32 H1 G 32 19.919 -27.631 -4.085
173 1H2 G 32 H21 G 32 16.658 -28.817 -3.952
174 2H2 G 32 H22 G 32 18.343 -29.162 -4.271
175 1H5* G 33 1H5* G 33 10.350 -21.633 -0.410
176 2H5* G 33 2H5* G 33 8.807 -22.126 -1.133
177 H4* G 33 H4* G 33 9.758 -19.789 -1.638
178 H3* G 33 H3* G 33 7.901 -21.161 -3.014
179 1H2* G 33 1H2* G 33 9.414 -22.341 -4.486
180 2HO* G 33 2HO* G 33 9.312 -21.282 -6.469
181 H1* G 33 H1* G 33 11.034 -19.759 -4.787
182 H8 G 33 H8 G 33 11.208 -23.608 -4.412
183 H1 G 33 H1 G 33 16.033 -20.860 -7.659
184 1H2 G 33 H21 G 33 14.459 -17.873 -6.852
185 2H2 G 33 H22 G 33 15.795 -18.669 -7.653
186 1H5* G 34 1H5* G 34 8.464 -18.071 -0.789
187 2H5* G 34 2H5* G 34 8.388 -19.650 0.018
188 H4* G 34 H4* G 34 6.290 -19.056 1.059
189 H3* G 34 H3* G 34 5.715 -17.232 -0.833
190 1H2* G 34 1H2* G 34 7.470 -15.663 -0.300
191 2HO* G 34 2HO* G 34 6.467 -13.974 0.716
192 H1* G 34 H1* G 34 6.903 -16.121 2.675
193 H8 G 34 H8 G 34 8.266 -13.538 1.418
194 H1 G 34 H1 G 34 13.350 -16.930 3.425
195 1H2 G 34 H21 G 34 11.161 -19.624 3.411
196 2H2 G 34 H22 G 34 12.783 -19.041 3.706
197 1H5* A 35 1H5* A 35 2.248 -15.890 -1.645
198 2H5* A 35 2H5* A 35 3.875 -15.984 -0.948
199 H4* A 35 H4* A 35 2.930 -15.299 1.233
200 H3* A 35 H3* A 35 0.444 -15.908 0.518
201 1H2* A 35 1H2* A 35 0.300 -14.407 -1.384
202 2HO* A 35 2HO* A 35 -0.740 -12.407 -0.447
203 H1* A 35 H1* A 35 1.561 -12.205 0.323
204 H8 A 35 H8 A 35 2.812 -13.748 -2.952
205 1H6 A 35 H61 A 35 2.148 -9.846 -5.786
206 2H6 A 35 H62 A 35 1.410 -8.283 -5.518
207 H2 A 35 H2 A 35 -0.045 -8.239 -1.268
208 1H5* G 36 1H5* G 36 2.004 -13.652 5.323
209 2H5* G 36 2H5* G 36 1.998 -13.035 3.658
210 H4* G 36 H4* G 36 4.353 -14.104 5.209
211 H3* G 36 H3* G 36 3.550 -11.308 4.468
212 1H2* G 36 1H2* G 36 5.850 -10.774 4.032
213 2HO* G 36 2HO* G 36 6.830 -11.871 5.752
214 H1* G 36 H1* G 36 6.422 -13.086 2.595
215 H8 G 36 H8 G 36 2.896 -11.681 2.138
216 H1 G 36 H1 G 36 7.301 -9.475 -1.999
217 1H2 G 36 H21 G 36 9.555 -11.228 -0.033
218 2H2 G 36 H22 G 36 9.290 -10.216 -1.436
219 1H5* C 37 1H5* C 37 5.229 -7.631 6.686
220 2H5* C 37 2H5* C 37 4.420 -8.129 5.186
221 H4* C 37 H4* C 37 7.405 -7.995 5.601
222 H3* C 37 H3* C 37 5.538 -5.933 4.485
223 1H2* C 37 1H2* C 37 7.111 -5.445 2.743
224 2HO* C 37 2HO* C 37 9.038 -5.508 3.903
225 H1* C 37 H1* C 37 7.731 -8.098 2.142
226 1H4 C 37 H41 C 37 1.863 -7.242 -0.725
227 2H4 C 37 H42 C 37 2.971 -6.380 -1.769
228 H5 C 37 H5 C 37 2.526 -8.183 1.409
229 H6 C 37 H6 C 37 4.386 -8.504 2.956
230 1H5* U 38 1H5* U 38 7.484 -1.455 4.227
231 2H5* U 38 2H5* U 38 6.181 -2.352 3.423
232 H4* U 38 H4* U 38 9.036 -2.042 2.503
233 H3* U 38 H3* U 38 6.480 -0.791 1.560
234 1H2* U 38 1H2* U 38 7.234 -0.987 -0.717
235 2HO* U 38 2HO* U 38 9.444 -0.498 -0.384
236 H1* U 38 H1* U 38 8.035 -3.629 -0.511
237 H3 U 38 H3 U 38 3.939 -3.269 -2.648
238 H5 U 38 H5 U 38 3.134 -3.956 1.424
239 H6 U 38 H6 U 38 5.476 -3.619 1.869
240 1H5* C 39 1H5* C 39 8.196 3.392 -1.322
241 2H5* C 39 2H5* C 39 6.631 2.588 -1.094
242 H4* C 39 H4* C 39 8.826 1.954 -3.035
243 H3* C 39 H3* C 39 5.952 2.758 -3.340
244 1H2* C 39 1H2* C 39 5.791 1.365 -5.298
245 2HO* C 39 2HO* C 39 7.534 0.583 -6.332
246 H1* C 39 H1* C 39 6.918 -0.863 -4.125
247 1H4 C 39 H41 C 39 1.091 -0.543 -1.077
248 2H4 C 39 H42 C 39 0.677 -1.022 -2.708
249 H5 C 39 H5 C 39 3.328 0.131 -0.430
250 H6 C 39 H6 C 39 5.616 0.464 -1.212
251 1H5* U 40 1H5* U 40 6.500 3.791 -7.014
252 2H5* U 40 2H5* U 40 5.603 5.285 -7.350
253 H4* U 40 H4* U 40 4.661 3.179 -8.340
254 H3* U 40 H3* U 40 2.945 4.966 -6.627
255 1H2* U 40 1H2* U 40 1.113 3.470 -7.052
256 2HO* U 40 2HO* U 40 1.041 2.257 -8.800
257 H1* U 40 H1* U 40 2.617 1.122 -6.693
258 H3 U 40 H3 U 40 -0.459 1.742 -3.288
259 H5 U 40 H5 U 40 3.164 3.437 -1.999
260 H6 U 40 H6 U 40 4.004 3.164 -4.239
261 1H5* C 41 1H5* C 41 0.543 4.218 -10.072
262 2H5* C 41 2H5* C 41 -0.355 5.708 -10.421
263 H4* C 41 H4* C 41 -1.759 3.698 -9.971
264 H3* C 41 H3* C 41 -2.129 6.193 -8.331
265 1H2* C 41 1H2* C 41 -3.867 5.088 -7.121
266 2HO* C 41 2HO* C 41 -5.117 3.963 -8.437
267 H1* C 41 H1* C 41 -2.583 2.555 -7.026
268 1H4 C 41 H41 C 41 -0.169 5.681 -1.783
269 2H4 C 41 H42 C 41 -1.744 5.122 -1.264
270 H5 C 41 H5 C 41 0.584 5.556 -4.084
271 H6 C 41 H6 C 41 -0.012 4.845 -6.340
272 1H5* U 42 1H5* U 42 -7.531 6.474 -9.876
273 2H5* U 42 2H5* U 42 -6.804 7.478 -8.607
274 H4* U 42 H4* U 42 -8.320 4.947 -8.422
275 H3* U 42 H3* U 42 -8.206 7.496 -6.847
276 1H2* U 42 1H2* U 42 -8.865 6.307 -4.869
277 2HO* U 42 2HO* U 42 -9.260 4.065 -6.595
278 H1* U 42 H1* U 42 -7.112 4.177 -5.211
279 H3 U 42 H3 U 42 -5.712 7.152 -1.921
280 H5 U 42 H5 U 42 -3.628 8.085 -5.449
281 H6 U 42 H6 U 42 -5.144 6.644 -6.639
282 1H5* G 43 1H5* G 43 -11.435 5.930 -4.975
283 2H5* G 43 2H5* G 43 -12.780 6.984 -5.457
284 H4* G 43 H4* G 43 -12.901 6.856 -3.134
285 H3* G 43 H3* G 43 -11.665 9.458 -3.986
286 1H2* G 43 1H2* G 43 -11.428 10.066 -1.683
287 2HO* G 43 2HO* G 43 -13.103 7.813 -1.175
288 H1* G 43 H1* G 43 -10.564 7.534 -0.802
289 H8 G 43 H8 G 43 -8.899 8.205 -4.065
290 H1 G 43 H1 G 43 -6.157 11.268 0.878
291 1H2 G 43 H21 G 43 -9.020 10.370 2.619
292 2H2 G 43 H22 G 43 -7.471 11.182 2.643
293 1H5* G 44 1H5* G 44 -14.322 13.226 -1.786
294 2H5* G 44 2H5* G 44 -12.663 12.908 -2.333
295 H4* G 44 H4* G 44 -13.740 12.245 0.406
296 H3* G 44 H3* G 44 -12.310 14.719 -0.519
297 1H2* G 44 1H2* G 44 -11.012 14.704 1.479
298 2HO* G 44 2HO* G 44 -12.950 12.837 2.412
299 H1* G 44 H1* G 44 -10.695 11.887 1.623
300 H8 G 44 H8 G 44 -9.788 12.166 -1.769
301 H1 G 44 H1 G 44 -5.523 15.311 1.875
302 1H2 G 44 H21 G 44 -7.990 15.182 4.315
303 2H2 G 44 H22 G 44 -6.378 15.699 3.869
304 1H5* C 45 1H5* C 45 -12.770 18.510 -0.410
305 2H5* C 45 2H5* C 45 -12.160 16.851 -0.266
306 H4* C 45 H4* C 45 -12.707 18.110 2.306
307 H3* C 45 H3* C 45 -10.870 19.567 0.443
308 1H2* C 45 1H2* C 45 -9.259 19.802 2.212
309 2HO* C 45 2HO* C 45 -10.764 20.198 3.916
310 H1* C 45 H1* C 45 -9.382 17.165 3.067
311 1H4 C 45 H41 C 45 -6.094 16.682 -2.629
312 2H4 C 45 H42 C 45 -4.945 17.456 -1.561
313 H5 C 45 H5 C 45 -8.401 16.274 -2.010
314 H6 C 45 H6 C 45 -10.063 16.512 -0.240
315 1H5* C 46 1H5* C 46 -10.406 24.298 3.097
316 2H5* C 46 2H5* C 46 -9.632 23.770 1.590
317 H4* C 46 H4* C 46 -8.699 23.593 4.398
318 H3* C 46 H3* C 46 -7.446 24.335 1.778
319 1H2* C 46 1H2* C 46 -5.320 23.554 2.572
320 2HO* C 46 2HO* C 46 -4.998 22.983 4.731
321 H1* C 46 H1* C 46 -6.268 21.173 3.655
322 1H4 C 46 H41 C 46 -6.349 20.011 -2.834
323 2H4 C 46 H42 C 46 -4.677 19.794 -2.368
324 H5 C 46 H5 C 46 -8.041 20.858 -1.317
325 H6 C 46 H6 C 46 -8.466 21.666 0.945
326 H3T C 46 H3T C 46 -7.801 26.050 2.885
327 1H ARG 47 3H ARG 47 0.665 -6.911 0.938
328 2H ARG 47 2H ARG 47 1.160 -5.331 0.556
329 3H ARG 47 1H ARG 47 0.618 -5.697 2.123
330 HA ARG 47 HA ARG 47 -1.601 -6.089 1.344
331 1HB ARG 47 2HB ARG 47 -0.845 -3.741 1.852
332 2HB ARG 47 1HB ARG 47 -0.533 -3.524 0.129
333 1HG ARG 47 2HG ARG 47 -3.134 -4.626 0.326
334 2HG ARG 47 1HG ARG 47 -3.045 -3.352 1.545
335 1HD ARG 47 2HD ARG 47 -2.331 -1.738 -0.119
336 2HD ARG 47 1HD ARG 47 -2.217 -2.998 -1.349
337 HE ARG 47 HE ARG 47 -4.792 -2.095 -0.125
338 1HH1 ARG 47 1HH1 ARG 47 -5.815 -4.301 -1.180
339 2HH1 ARG 47 2HH1 ARG 47 -5.869 -4.138 -2.902
340 1HH2 ARG 47 1HH2 ARG 47 -3.599 -1.511 -2.985
341 2HH2 ARG 47 2HH2 ARG 47 -4.628 -2.533 -3.926
No H/Q in entry = 341
Start of MODEL 16
1 1H5* G 16 1H5* G 16 7.450 14.783 -6.087
2 2H5* G 16 2H5* G 16 5.723 15.168 -6.157
3 H4* G 16 H4* G 16 7.870 16.519 -4.543
4 H3* G 16 H3* G 16 5.528 14.802 -3.794
5 1H2* G 16 1H2* G 16 5.145 16.164 -1.859
6 2HO* G 16 2HO* G 16 7.337 16.456 -1.251
7 H1* G 16 H1* G 16 5.480 18.618 -3.143
8 H8 G 16 H8 G 16 3.778 16.446 -5.622
9 H1 G 16 H1 G 16 -0.175 18.631 -1.046
10 1H2 G 16 H21 G 16 2.744 19.566 0.585
11 2H2 G 16 H22 G 16 0.995 19.509 0.604
12 H5T G 16 H5T G 16 7.831 16.281 -7.498
13 1H5* G 17 1H5* G 17 6.159 12.930 0.835
14 2H5* G 17 2H5* G 17 4.785 13.210 -0.254
15 H4* G 17 H4* G 17 5.875 15.038 1.875
16 H3* G 17 H3* G 17 3.348 13.439 1.673
17 1H2* G 17 1H2* G 17 2.135 15.235 2.726
18 2HO* G 17 2HO* G 17 3.128 16.874 3.773
19 H1* G 17 H1* G 17 3.179 17.237 1.131
20 H8 G 17 H8 G 17 3.216 14.793 -1.462
21 H1 G 17 H1 G 17 -2.840 16.054 0.296
22 1H2 G 17 H21 G 17 -1.397 17.475 3.114
23 2H2 G 17 H22 G 17 -2.863 17.085 2.242
24 1H5* C 18 1H5* C 18 2.795 14.983 5.196
25 2H5* C 18 2H5* C 18 2.707 13.717 6.436
26 H4* C 18 H4* C 18 0.807 15.116 6.674
27 H3* C 18 H3* C 18 0.137 12.420 5.520
28 1H2* C 18 1H2* C 18 -2.171 13.075 5.497
29 2HO* C 18 2HO* C 18 -2.910 14.470 6.911
30 H1* C 18 H1* C 18 -1.697 15.674 4.523
31 1H4 C 18 H41 C 18 -1.497 11.795 -0.809
32 2H4 C 18 H42 C 18 -3.194 12.146 -0.567
33 H5 C 18 H5 C 18 0.224 12.460 0.763
34 H6 C 18 H6 C 18 0.659 13.580 2.886
35 1H5* C 19 1H5* C 19 -2.658 13.022 8.473
36 2H5* C 19 2H5* C 19 -2.902 11.542 9.422
37 H4* C 19 H4* C 19 -4.986 12.337 8.468
38 H3* C 19 H3* C 19 -3.990 9.686 7.446
39 1H2* C 19 1H2* C 19 -5.931 9.549 6.070
40 2HO* C 19 2HO* C 19 -7.447 10.187 7.660
41 H1* C 19 H1* C 19 -6.035 12.341 5.455
42 1H4 C 19 H41 C 19 -2.234 9.565 0.826
43 2H4 C 19 H42 C 19 -3.856 9.578 0.167
44 H5 C 19 H5 C 19 -1.733 10.240 3.105
45 H6 C 19 H6 C 19 -2.689 11.049 5.201
46 1H5* A 20 1H5* A 20 -6.174 5.889 8.634
47 2H5* A 20 2H5* A 20 -5.330 5.727 7.081
48 H4* A 20 H4* A 20 -8.110 6.507 7.683
49 H3* A 20 H3* A 20 -6.754 4.895 5.552
50 1H2* A 20 1H2* A 20 -8.531 5.435 4.019
51 2HO* A 20 2HO* A 20 -10.461 5.946 4.741
52 H1* A 20 H1* A 20 -8.499 8.146 4.524
53 H8 A 20 H8 A 20 -4.981 7.710 5.060
54 1H6 A 20 H61 A 20 -3.351 7.161 0.510
55 2H6 A 20 H62 A 20 -4.141 6.822 -1.013
56 H2 A 20 H2 A 20 -8.531 6.443 -0.152
57 1H5* G 21 1H5* G 21 -10.306 3.777 4.837
58 2H5* G 21 2H5* G 21 -10.532 2.018 4.904
59 H4* G 21 H4* G 21 -11.235 2.779 2.768
60 H3* G 21 H3* G 21 -8.641 1.257 2.683
61 1H2* G 21 1H2* G 21 -8.662 1.519 0.284
62 2HO* G 21 2HO* G 21 -11.236 2.709 0.636
63 H1* G 21 H1* G 21 -9.247 4.237 0.355
64 H8 G 21 H8 G 21 -7.124 3.820 3.323
65 H1 G 21 H1 G 21 -3.773 3.434 -2.149
66 1H2 G 21 H21 G 21 -6.880 3.111 -3.657
67 2H2 G 21 H22 G 21 -5.143 3.175 -3.853
68 1H5* A 22 1H5* A 22 -11.063 -0.105 -0.437
69 2H5* A 22 2H5* A 22 -10.917 -1.863 -0.624
70 H4* A 22 H4* A 22 -10.401 -0.520 -2.664
71 H3* A 22 H3* A 22 -8.394 -2.474 -1.572
72 1H2* A 22 1H2* A 22 -6.904 -1.877 -3.338
73 2HO* A 22 2HO* A 22 -8.170 -1.867 -5.125
74 H1* A 22 H1* A 22 -7.574 0.896 -3.368
75 H8 A 22 H8 A 22 -6.963 -0.208 0.152
76 1H6 A 22 H61 A 22 -2.166 0.599 0.340
77 2H6 A 22 H62 A 22 -0.960 0.935 -0.881
78 H2 A 22 H2 A 22 -3.078 0.952 -4.838
79 1H5* U 23 1H5* U 23 -8.496 -5.397 -5.901
80 2H5* U 23 2H5* U 23 -6.904 -5.654 -5.158
81 H4* U 23 H4* U 23 -7.529 -3.257 -6.859
82 H3* U 23 H3* U 23 -7.694 -5.648 -8.078
83 1H2* U 23 1H2* U 23 -5.547 -6.505 -7.383
84 2HO* U 23 2HO* U 23 -4.306 -6.461 -9.188
85 H1* U 23 H1* U 23 -4.334 -3.747 -7.926
86 H3 U 23 H3 U 23 -0.492 -6.075 -7.017
87 H5 U 23 H5 U 23 -2.610 -5.917 -3.387
88 H6 U 23 H6 U 23 -4.495 -5.051 -4.609
89 1H5* U 25 1H5* U 25 -10.948 -2.182 -8.237
90 2H5* U 25 2H5* U 25 -10.516 -1.913 -9.937
91 H4* U 25 H4* U 25 -9.355 0.096 -9.398
92 H3* U 25 H3* U 25 -8.818 -0.802 -6.876
93 1H2* U 25 1H2* U 25 -11.039 -0.439 -6.001
94 2HO* U 25 2HO* U 25 -9.674 2.061 -5.840
95 H1* U 25 H1* U 25 -11.076 2.108 -7.711
96 H3 U 25 H3 U 25 -15.008 3.313 -5.873
97 H5 U 25 H5 U 25 -15.632 -0.695 -6.987
98 H6 U 25 H6 U 25 -13.304 -0.812 -7.595
99 1H5* G 26 1H5* G 26 -6.523 -1.551 -10.324
100 2H5* G 26 2H5* G 26 -5.972 -1.654 -8.641
101 H4* G 26 H4* G 26 -4.807 0.011 -10.867
102 H3* G 26 H3* G 26 -3.841 -2.485 -9.514
103 1H2* G 26 1H2* G 26 -1.593 -1.642 -9.575
104 2HO* G 26 2HO* G 26 -1.671 -0.691 -11.660
105 H1* G 26 H1* G 26 -2.210 0.903 -8.680
106 H8 G 26 H8 G 26 -4.535 -1.525 -6.997
107 H1 G 26 H1 G 26 1.274 -1.094 -4.283
108 1H2 G 26 H21 G 26 2.121 0.641 -7.169
109 2H2 G 26 H22 G 26 2.639 0.000 -5.626
110 1H5* A 27 1H5* A 27 -0.097 -4.447 -12.103
111 2H5* A 27 2H5* A 27 -0.541 -4.188 -10.404
112 H4* A 27 H4* A 27 1.228 -2.375 -12.043
113 H3* A 27 H3* A 27 1.982 -4.645 -10.232
114 1H2* A 27 1H2* A 27 3.780 -3.323 -9.338
115 2HO* A 27 2HO* A 27 4.596 -1.626 -10.378
116 H1* A 27 H1* A 27 2.286 -1.016 -8.971
117 H8 A 27 H8 A 27 -0.187 -3.658 -8.281
118 1H6 A 27 H61 A 27 0.944 -4.687 -3.673
119 2H6 A 27 H62 A 27 2.297 -4.270 -2.646
120 H2 A 27 H2 A 27 5.073 -1.737 -5.106
121 1H5* G 28 1H5* G 28 5.670 -3.242 -11.528
122 2H5* G 28 2H5* G 28 6.680 -4.643 -11.933
123 H4* G 28 H4* G 28 7.676 -3.216 -10.209
124 H3* G 28 H3* G 28 7.031 -6.062 -9.488
125 1H2* G 28 1H2* G 28 7.906 -5.665 -7.296
126 2HO* G 28 2HO* G 28 9.484 -4.282 -7.021
127 H1* G 28 H1* G 28 6.766 -3.104 -6.989
128 H8 G 28 H8 G 28 4.240 -5.337 -8.595
129 H1 G 28 H1 G 28 4.704 -6.138 -2.233
130 1H2 G 28 H21 G 28 7.576 -4.210 -2.512
131 2H2 G 28 H22 G 28 6.496 -5.110 -1.470
132 1H5* C 29 1H5* C 29 11.779 -7.812 -7.757
133 2H5* C 29 2H5* C 29 10.104 -8.379 -7.609
134 H4* C 29 H4* C 29 11.590 -6.427 -5.872
135 H3* C 29 H3* C 29 10.459 -9.162 -5.393
136 1H2* C 29 1H2* C 29 9.809 -8.515 -3.184
137 2HO* C 29 2HO* C 29 10.696 -6.830 -2.140
138 H1* C 29 H1* C 29 8.840 -5.974 -3.875
139 1H4 C 29 H41 C 29 3.868 -9.952 -5.520
140 2H4 C 29 H42 C 29 3.847 -9.973 -3.771
141 H5 C 29 H5 C 29 5.643 -8.903 -6.804
142 H6 C 29 H6 C 29 7.753 -7.687 -6.661
143 1H5* C 30 1H5* C 30 11.428 -9.330 -1.907
144 2H5* C 30 2H5* C 30 12.867 -10.364 -1.796
145 H4* C 30 H4* C 30 11.191 -11.118 -0.255
146 H3* C 30 H3* C 30 12.488 -12.867 -1.873
147 1H2* C 30 1H2* C 30 10.757 -13.039 -3.544
148 2HO* C 30 2HO* C 30 10.873 -15.047 -1.797
149 H1* C 30 H1* C 30 8.719 -13.007 -1.254
150 1H4 C 30 H41 C 30 5.556 -11.491 -6.887
151 2H4 C 30 H42 C 30 4.573 -12.668 -6.044
152 H5 C 30 H5 C 30 7.710 -10.743 -6.066
153 H6 C 30 H6 C 30 9.339 -10.951 -4.262
154 1H5* U 31 1H5* U 31 14.669 -13.673 -1.657
155 2H5* U 31 2H5* U 31 15.485 -14.702 -0.464
156 H4* U 31 H4* U 31 16.745 -12.675 -1.148
157 H3* U 31 H3* U 31 16.775 -13.776 1.347
158 1H2* U 31 1H2* U 31 15.153 -12.250 2.313
159 2HO* U 31 2HO* U 31 17.287 -11.987 3.356
160 H1* U 31 H1* U 31 16.527 -10.060 0.656
161 H3 U 31 H3 U 31 14.028 -7.106 3.031
162 H5 U 31 H5 U 31 11.217 -9.591 1.134
163 H6 U 31 H6 U 31 13.044 -11.005 0.441
164 1H5* G 32 1H5* G 32 19.825 -13.211 4.944
165 2H5* G 32 2H5* G 32 20.342 -14.375 3.710
166 H4* G 32 H4* G 32 18.634 -15.781 4.100
167 H3* G 32 H3* G 32 16.829 -13.869 3.651
168 1H2* G 32 1H2* G 32 17.108 -12.717 5.776
169 2HO* G 32 2HO* G 32 15.330 -13.563 7.135
170 H1* G 32 H1* G 32 17.049 -15.455 7.151
171 H8 G 32 H8 G 32 19.233 -12.252 7.104
172 H1 G 32 H1 G 32 17.297 -14.303 12.885
173 1H2 G 32 H21 G 32 15.647 -16.783 11.103
174 2H2 G 32 H22 G 32 16.026 -16.090 12.663
175 1H5* G 33 1H5* G 33 16.343 -19.654 2.318
176 2H5* G 33 2H5* G 33 15.474 -18.413 1.392
177 H4* G 33 H4* G 33 14.122 -20.391 2.111
178 H3* G 33 H3* G 33 13.183 -17.889 1.775
179 1H2* G 33 1H2* G 33 13.479 -17.167 4.070
180 2HO* G 33 2HO* G 33 10.930 -18.173 3.539
181 H1* G 33 H1* G 33 12.409 -19.903 4.938
182 H8 G 33 H8 G 33 15.451 -17.642 5.736
183 H1 G 33 H1 G 33 11.913 -19.524 10.766
184 1H2 G 33 H21 G 33 9.901 -21.045 8.381
185 2H2 G 33 H22 G 33 10.191 -20.714 10.074
186 1H5* G 34 1H5* G 34 9.519 -17.804 -0.790
187 2H5* G 34 2H5* G 34 10.178 -16.179 -0.526
188 H4* G 34 H4* G 34 8.698 -17.901 1.452
189 H3* G 34 H3* G 34 7.461 -16.344 -0.362
190 1H2* G 34 1H2* G 34 8.575 -14.278 0.215
191 2HO* G 34 2HO* G 34 7.124 -13.191 1.755
192 H1* G 34 H1* G 34 8.263 -15.039 3.167
193 H8 G 34 H8 G 34 8.984 -12.241 1.215
194 H1 G 34 H1 G 34 13.818 -13.131 5.363
195 1H2 G 34 H21 G 34 12.489 -16.313 5.751
196 2H2 G 34 H22 G 34 13.729 -15.165 6.202
197 1H5* A 35 1H5* A 35 2.760 -17.804 1.495
198 2H5* A 35 2H5* A 35 2.137 -16.147 1.616
199 H4* A 35 H4* A 35 1.357 -17.340 3.499
200 H3* A 35 H3* A 35 2.513 -14.998 3.949
201 1H2* A 35 1H2* A 35 4.787 -15.790 4.212
202 2HO* A 35 2HO* A 35 5.194 -15.812 6.464
203 H1* A 35 H1* A 35 3.789 -18.083 5.965
204 H8 A 35 H8 A 35 5.306 -18.966 2.707
205 1H6 A 35 H61 A 35 9.819 -20.017 4.176
206 2H6 A 35 H62 A 35 10.686 -19.750 5.671
207 H2 A 35 H2 A 35 7.852 -17.676 8.472
208 1H5* G 36 1H5* G 36 1.630 -11.685 5.413
209 2H5* G 36 2H5* G 36 2.043 -12.897 4.184
210 H4* G 36 H4* G 36 4.039 -12.112 6.263
211 H3* G 36 H3* G 36 3.305 -10.450 3.874
212 1H2* G 36 1H2* G 36 5.639 -9.997 3.490
213 2HO* G 36 2HO* G 36 6.336 -11.641 5.693
214 H1* G 36 H1* G 36 6.377 -12.651 3.624
215 H8 G 36 H8 G 36 3.180 -13.382 2.247
216 H1 G 36 H1 G 36 6.676 -10.008 -1.964
217 1H2 G 36 H21 G 36 8.681 -9.271 0.772
218 2H2 G 36 H22 G 36 8.390 -9.071 -0.941
219 1H5* C 37 1H5* C 37 5.534 -6.525 6.635
220 2H5* C 37 2H5* C 37 4.728 -7.322 5.270
221 H4* C 37 H4* C 37 7.702 -6.929 5.581
222 H3* C 37 H3* C 37 5.679 -5.285 4.097
223 1H2* C 37 1H2* C 37 7.221 -5.046 2.271
224 2HO* C 37 2HO* C 37 9.336 -5.301 2.519
225 H1* C 37 H1* C 37 7.971 -7.724 2.179
226 1H4 C 37 H41 C 37 1.972 -7.830 -0.532
227 2H4 C 37 H42 C 37 2.975 -7.103 -1.766
228 H5 C 37 H5 C 37 2.770 -8.294 1.711
229 H6 C 37 H6 C 37 4.685 -8.146 3.215
230 1H5* U 38 1H5* U 38 9.007 -3.289 3.317
231 2H5* U 38 2H5* U 38 8.910 -1.638 3.959
232 H4* U 38 H4* U 38 9.625 -1.556 1.681
233 H3* U 38 H3* U 38 6.834 -0.517 2.122
234 1H2* U 38 1H2* U 38 6.732 0.004 -0.213
235 2HO* U 38 2HO* U 38 8.783 0.873 -0.527
236 H1* U 38 H1* U 38 8.002 -2.375 -1.071
237 H3 U 38 H3 U 38 3.661 -2.423 -2.530
238 H5 U 38 H5 U 38 3.563 -3.935 1.391
239 H6 U 38 H6 U 38 5.866 -3.273 1.627
240 1H5* C 39 1H5* C 39 7.263 4.350 -0.126
241 2H5* C 39 2H5* C 39 6.064 3.060 0.093
242 H4* C 39 H4* C 39 8.127 3.227 -2.101
243 H3* C 39 H3* C 39 5.225 3.984 -2.103
244 1H2* C 39 1H2* C 39 4.985 3.017 -4.286
245 2HO* C 39 2HO* C 39 6.685 3.268 -5.536
246 H1* C 39 H1* C 39 6.375 0.674 -3.727
247 1H4 C 39 H41 C 39 0.583 -0.294 -0.753
248 2H4 C 39 H42 C 39 0.283 -0.647 -2.441
249 H5 C 39 H5 C 39 2.669 0.645 0.046
250 H6 C 39 H6 C 39 4.897 1.403 -0.609
251 1H5* U 40 1H5* U 40 4.285 7.228 -6.138
252 2H5* U 40 2H5* U 40 3.416 6.651 -4.701
253 H4* U 40 H4* U 40 3.972 5.234 -7.284
254 H3* U 40 H3* U 40 1.458 6.000 -5.839
255 1H2* U 40 1H2* U 40 0.411 3.984 -6.625
256 2HO* U 40 2HO* U 40 1.274 2.739 -8.224
257 H1* U 40 H1* U 40 2.533 2.307 -6.003
258 H3 U 40 H3 U 40 -1.063 2.104 -2.989
259 H5 U 40 H5 U 40 2.062 4.284 -1.222
260 H6 U 40 H6 U 40 3.132 4.361 -3.378
261 1H5* C 41 1H5* C 41 0.044 6.091 -9.890
262 2H5* C 41 2H5* C 41 -1.357 7.166 -10.069
263 H4* C 41 H4* C 41 -1.870 4.736 -10.204
264 H3* C 41 H3* C 41 -3.274 6.457 -8.177
265 1H2* C 41 1H2* C 41 -4.503 4.517 -7.461
266 2HO* C 41 2HO* C 41 -4.534 3.746 -9.813
267 H1* C 41 H1* C 41 -2.295 2.795 -7.437
268 1H4 C 41 H41 C 41 -1.483 6.085 -1.817
269 2H4 C 41 H42 C 41 -2.842 5.036 -1.482
270 H5 C 41 H5 C 41 -0.548 6.364 -4.033
271 H6 C 41 H6 C 41 -0.703 5.665 -6.361
272 1H5* U 42 1H5* U 42 -6.421 4.224 -9.180
273 2H5* U 42 2H5* U 42 -7.631 5.321 -9.871
274 H4* U 42 H4* U 42 -8.706 4.110 -8.166
275 H3* U 42 H3* U 42 -8.112 6.936 -7.328
276 1H2* U 42 1H2* U 42 -9.162 6.473 -5.218
277 2HO* U 42 2HO* U 42 -9.874 3.912 -6.252
278 H1* U 42 H1* U 42 -7.944 3.976 -4.858
279 H3 U 42 H3 U 42 -6.112 6.945 -1.879
280 H5 U 42 H5 U 42 -3.845 7.292 -5.402
281 H6 U 42 H6 U 42 -5.501 5.945 -6.511
282 1H5* G 43 1H5* G 43 -11.972 6.424 -6.018
283 2H5* G 43 2H5* G 43 -12.946 7.801 -6.570
284 H4* G 43 H4* G 43 -13.169 7.610 -4.208
285 H3* G 43 H3* G 43 -11.525 9.984 -5.058
286 1H2* G 43 1H2* G 43 -11.282 10.569 -2.759
287 2HO* G 43 2HO* G 43 -13.348 10.340 -1.994
288 H1* G 43 H1* G 43 -11.079 7.877 -1.809
289 H8 G 43 H8 G 43 -8.850 8.560 -4.766
290 H1 G 43 H1 G 43 -6.339 10.281 0.899
291 1H2 G 43 H21 G 43 -9.539 9.729 2.125
292 2H2 G 43 H22 G 43 -7.890 10.204 2.463
293 1H5* G 44 1H5* G 44 -13.375 14.164 -3.220
294 2H5* G 44 2H5* G 44 -11.816 13.336 -3.409
295 H4* G 44 H4* G 44 -13.500 13.387 -0.907
296 H3* G 44 H3* G 44 -11.179 15.108 -1.709
297 1H2* G 44 1H2* G 44 -10.295 14.952 0.519
298 2HO* G 44 2HO* G 44 -11.485 14.078 2.212
299 H1* G 44 H1* G 44 -10.668 12.209 0.791
300 H8 G 44 H8 G 44 -9.802 12.419 -2.751
301 H1 G 44 H1 G 44 -4.720 13.510 1.034
302 1H2 G 44 H21 G 44 -7.070 13.850 3.563
303 2H2 G 44 H22 G 44 -5.383 13.874 3.102
304 1H5* C 45 1H5* C 45 -11.018 19.335 0.976
305 2H5* C 45 2H5* C 45 -9.881 18.553 -0.140
306 H4* C 45 H4* C 45 -10.094 18.256 2.843
307 H3* C 45 H3* C 45 -7.998 19.410 1.038
308 1H2* C 45 1H2* C 45 -6.281 18.548 2.479
309 2HO* C 45 2HO* C 45 -7.834 18.961 4.402
310 H1* C 45 H1* C 45 -7.379 16.011 2.747
311 1H4 C 45 H41 C 45 -5.015 15.851 -3.397
312 2H4 C 45 H42 C 45 -3.570 15.870 -2.412
313 H5 C 45 H5 C 45 -7.236 16.159 -2.482
314 H6 C 45 H6 C 45 -8.517 16.558 -0.446
315 1H5* C 46 1H5* C 46 -6.339 20.399 4.441
316 2H5* C 46 2H5* C 46 -6.324 22.163 4.624
317 H4* C 46 H4* C 46 -4.140 21.487 5.060
318 H3* C 46 H3* C 46 -4.352 22.613 2.285
319 1H2* C 46 1H2* C 46 -2.025 22.169 1.953
320 2HO* C 46 2HO* C 46 -0.633 21.923 3.594
321 H1* C 46 H1* C 46 -2.029 19.636 3.187
322 1H4 C 46 H41 C 46 -4.335 18.593 -2.911
323 2H4 C 46 H42 C 46 -2.598 18.429 -3.033
324 H5 C 46 H5 C 46 -5.451 19.322 -0.883
325 H6 C 46 H6 C 46 -5.119 20.037 1.428
326 H3T C 46 H3T C 46 -3.377 24.288 3.269
327 1H ARG 47 2H ARG 47 1.068 -1.283 2.147
328 2H ARG 47 1H ARG 47 1.103 -2.892 1.601
329 3H ARG 47 3H ARG 47 1.364 -1.620 0.509
330 HA ARG 47 HA ARG 47 -0.869 -0.886 0.659
331 1HB ARG 47 2HB ARG 47 -0.228 -3.053 -0.661
332 2HB ARG 47 1HB ARG 47 -1.142 -3.884 0.596
333 1HG ARG 47 2HG ARG 47 -2.531 -1.524 -0.454
334 2HG ARG 47 1HG ARG 47 -2.223 -2.744 -1.689
335 1HD ARG 47 2HD ARG 47 -3.279 -4.460 -0.291
336 2HD ARG 47 1HD ARG 47 -3.536 -3.279 0.993
337 HE ARG 47 HE ARG 47 -5.385 -2.447 -0.216
338 1HH1 ARG 47 1HH1 ARG 47 -3.967 -1.918 -2.801
339 2HH1 ARG 47 2HH1 ARG 47 -4.772 -3.001 -3.885
340 1HH2 ARG 47 1HH2 ARG 47 -6.156 -4.932 -1.352
341 2HH2 ARG 47 2HH2 ARG 47 -6.005 -4.717 -3.064
No H/Q in entry = 341
Start of MODEL 17
1 1H5* G 16 1H5* G 16 0.320 25.981 -3.326
2 2H5* G 16 2H5* G 16 -1.359 25.422 -3.371
3 H4* G 16 H4* G 16 0.033 26.896 -1.147
4 H3* G 16 H3* G 16 -0.859 24.046 -1.433
5 1H2* G 16 1H2* G 16 -1.520 24.038 0.877
6 2HO* G 16 2HO* G 16 -0.609 25.348 2.277
7 H1* G 16 H1* G 16 -2.894 26.433 0.788
8 H8 G 16 H8 G 16 -3.386 25.016 -2.588
9 H1 G 16 H1 G 16 -6.952 22.056 1.867
10 1H2 G 16 H21 G 16 -4.941 23.731 4.143
11 2H2 G 16 H22 G 16 -6.266 22.619 3.880
12 H5T G 16 H5T G 16 -1.003 27.402 -4.509
13 1H5* G 17 1H5* G 17 1.436 24.109 2.202
14 2H5* G 17 2H5* G 17 2.212 22.524 2.380
15 H4* G 17 H4* G 17 0.611 23.174 4.193
16 H3* G 17 H3* G 17 0.178 20.602 2.689
17 1H2* G 17 1H2* G 17 -1.603 20.127 4.251
18 2HO* G 17 2HO* G 17 -1.443 20.942 6.199
19 H1* G 17 H1* G 17 -2.723 22.670 3.968
20 H8 G 17 H8 G 17 -1.605 22.095 0.552
21 H1 G 17 H1 G 17 -6.555 18.300 2.113
22 1H2 G 17 H21 G 17 -5.808 19.217 5.378
23 2H2 G 17 H22 G 17 -6.828 18.289 4.302
24 1H5* C 18 1H5* C 18 1.127 18.172 6.731
25 2H5* C 18 2H5* C 18 0.238 18.664 5.275
26 H4* C 18 H4* C 18 -1.063 18.583 7.981
27 H3* C 18 H3* C 18 -0.575 16.226 6.187
28 1H2* C 18 1H2* C 18 -2.812 15.475 6.575
29 2HO* C 18 2HO* C 18 -4.097 16.351 8.212
30 H1* C 18 H1* C 18 -4.021 18.010 6.416
31 1H4 C 18 H41 C 18 -3.239 16.157 0.135
32 2H4 C 18 H42 C 18 -4.724 15.386 0.650
33 H5 C 18 H5 C 18 -1.780 17.355 1.659
34 H6 C 18 H6 C 18 -1.447 18.038 3.977
35 1H5* C 19 1H5* C 19 -1.122 11.900 8.248
36 2H5* C 19 2H5* C 19 -1.329 12.636 6.646
37 H4* C 19 H4* C 19 -3.476 12.140 8.706
38 H3* C 19 H3* C 19 -2.738 10.636 6.221
39 1H2* C 19 1H2* C 19 -5.071 10.350 5.698
40 2HO* C 19 2HO* C 19 -6.530 10.373 7.237
41 H1* C 19 H1* C 19 -5.776 12.989 6.105
42 1H4 C 19 H41 C 19 -2.324 13.389 0.515
43 2H4 C 19 H42 C 19 -3.757 12.508 0.035
44 H5 C 19 H5 C 19 -1.809 13.910 2.825
45 H6 C 19 H6 C 19 -2.569 13.702 5.133
46 1H5* A 20 1H5* A 20 -5.783 8.545 8.062
47 2H5* A 20 2H5* A 20 -5.517 6.791 8.052
48 H4* A 20 H4* A 20 -7.665 7.528 7.046
49 H3* A 20 H3* A 20 -5.740 5.875 5.436
50 1H2* A 20 1H2* A 20 -7.311 5.915 3.615
51 2HO* A 20 2HO* A 20 -9.406 6.505 3.869
52 H1* A 20 H1* A 20 -7.872 8.646 3.810
53 H8 A 20 H8 A 20 -4.367 8.935 4.466
54 1H6 A 20 H61 A 20 -2.474 8.216 0.046
55 2H6 A 20 H62 A 20 -3.120 7.564 -1.443
56 H2 A 20 H2 A 20 -7.395 6.450 -0.634
57 1H5* G 21 1H5* G 21 -9.177 4.181 4.526
58 2H5* G 21 2H5* G 21 -9.154 2.436 4.841
59 H4* G 21 H4* G 21 -9.833 2.830 2.582
60 H3* G 21 H3* G 21 -7.107 1.585 2.849
61 1H2* G 21 1H2* G 21 -6.988 1.505 0.456
62 2HO* G 21 2HO* G 21 -9.727 2.310 0.461
63 H1* G 21 H1* G 21 -8.081 4.075 0.053
64 H8 G 21 H8 G 21 -5.722 4.262 2.936
65 H1 G 21 H1 G 21 -2.792 4.278 -2.791
66 1H2 G 21 H21 G 21 -5.898 3.339 -4.022
67 2H2 G 21 H22 G 21 -4.224 3.714 -4.367
68 1H5* A 22 1H5* A 22 -7.451 -2.738 -0.136
69 2H5* A 22 2H5* A 22 -6.305 -1.455 0.304
70 H4* A 22 H4* A 22 -8.289 -1.361 -1.953
71 H3* A 22 H3* A 22 -5.393 -2.093 -1.940
72 1H2* A 22 1H2* A 22 -4.988 -0.829 -3.932
73 2HO* A 22 2HO* A 22 -6.739 0.279 -4.973
74 H1* A 22 H1* A 22 -6.227 1.450 -3.032
75 H8 A 22 H8 A 22 -5.224 0.564 0.252
76 1H6 A 22 H61 A 22 -0.434 1.394 0.134
77 2H6 A 22 H62 A 22 0.713 1.609 -1.169
78 H2 A 22 H2 A 22 -1.601 1.289 -5.005
79 1H5* U 23 1H5* U 23 -8.274 -1.761 -6.046
80 2H5* U 23 2H5* U 23 -9.089 -3.099 -6.875
81 H4* U 23 H4* U 23 -7.053 -1.961 -7.959
82 H3* U 23 H3* U 23 -8.127 -4.412 -8.470
83 1H2* U 23 1H2* U 23 -6.642 -5.624 -6.978
84 2HO* U 23 2HO* U 23 -4.925 -6.444 -8.341
85 H1* U 23 H1* U 23 -4.448 -3.740 -8.018
86 H3 U 23 H3 U 23 -1.621 -6.722 -5.994
87 H5 U 23 H5 U 23 -3.826 -4.967 -2.873
88 H6 U 23 H6 U 23 -5.210 -3.917 -4.540
89 1H5* U 25 1H5* U 25 -9.955 -0.765 -10.136
90 2H5* U 25 2H5* U 25 -8.811 -0.439 -11.454
91 H4* U 25 H4* U 25 -7.665 1.193 -10.177
92 H3* U 25 H3* U 25 -8.264 -0.075 -7.831
93 1H2* U 25 1H2* U 25 -10.574 0.648 -7.752
94 2HO* U 25 2HO* U 25 -9.003 2.756 -6.641
95 H1* U 25 H1* U 25 -9.541 3.326 -8.843
96 H3 U 25 H3 U 25 -13.633 5.125 -8.225
97 H5 U 25 H5 U 25 -14.406 1.611 -10.402
98 H6 U 25 H6 U 25 -12.077 1.039 -10.165
99 1H5* G 26 1H5* G 26 -6.076 -0.353 -10.605
100 2H5* G 26 2H5* G 26 -5.471 -1.045 -9.087
101 H4* G 26 H4* G 26 -4.032 -0.148 -11.497
102 H3* G 26 H3* G 26 -3.725 -2.395 -9.537
103 1H2* G 26 1H2* G 26 -1.367 -2.449 -9.969
104 2HO* G 26 2HO* G 26 -1.957 -0.632 -12.089
105 H1* G 26 H1* G 26 -0.973 0.290 -9.861
106 H8 G 26 H8 G 26 -3.624 -0.646 -7.364
107 H1 G 26 H1 G 26 2.400 -1.553 -5.319
108 1H2 G 26 H21 G 26 3.261 -1.011 -8.641
109 2H2 G 26 H22 G 26 3.801 -1.370 -7.017
110 1H5* A 27 1H5* A 27 -1.264 -6.147 -11.504
111 2H5* A 27 2H5* A 27 -1.443 -5.257 -9.979
112 H4* A 27 H4* A 27 0.656 -4.676 -12.063
113 H3* A 27 H3* A 27 0.804 -6.552 -9.726
114 1H2* A 27 1H2* A 27 3.018 -5.753 -9.236
115 2HO* A 27 2HO* A 27 3.969 -5.472 -11.199
116 H1* A 27 H1* A 27 2.406 -3.059 -9.462
117 H8 A 27 H8 A 27 -0.723 -4.422 -8.085
118 1H6 A 27 H61 A 27 0.473 -4.728 -3.380
119 2H6 A 27 H62 A 27 1.979 -4.546 -2.512
120 H2 A 27 H2 A 27 5.161 -3.731 -5.568
121 1H5* G 28 1H5* G 28 4.356 -7.584 -11.986
122 2H5* G 28 2H5* G 28 4.780 -9.271 -11.636
123 H4* G 28 H4* G 28 6.430 -7.540 -10.884
124 H3* G 28 H3* G 28 5.337 -9.568 -8.953
125 1H2* G 28 1H2* G 28 6.720 -8.594 -7.243
126 2HO* G 28 2HO* G 28 8.575 -8.244 -8.584
127 H1* G 28 H1* G 28 6.139 -5.936 -7.913
128 H8 G 28 H8 G 28 2.914 -7.677 -8.340
129 H1 G 28 H1 G 28 4.442 -6.779 -2.161
130 1H2 G 28 H21 G 28 7.595 -6.007 -3.376
131 2H2 G 28 H22 G 28 6.553 -6.189 -1.984
132 1H5* C 29 1H5* C 29 9.548 -13.220 -8.584
133 2H5* C 29 2H5* C 29 7.971 -13.148 -7.774
134 H4* C 29 H4* C 29 10.643 -12.280 -6.862
135 H3* C 29 H3* C 29 8.289 -13.626 -5.586
136 1H2* C 29 1H2* C 29 8.935 -12.693 -3.450
137 2HO* C 29 2HO* C 29 10.859 -11.093 -3.734
138 H1* C 29 H1* C 29 9.169 -10.115 -4.381
139 1H4 C 29 H41 C 29 2.702 -10.402 -4.987
140 2H4 C 29 H42 C 29 2.892 -10.844 -3.306
141 H5 C 29 H5 C 29 4.558 -10.266 -6.535
142 H6 C 29 H6 C 29 6.977 -10.461 -6.758
143 1H5* C 30 1H5* C 30 12.411 -13.745 -3.575
144 2H5* C 30 2H5* C 30 12.537 -15.330 -2.787
145 H4* C 30 H4* C 30 13.110 -14.108 -1.016
146 H3* C 30 H3* C 30 10.530 -14.852 -0.637
147 1H2* C 30 1H2* C 30 9.525 -12.779 -1.358
148 2HO* C 30 2HO* C 30 8.930 -13.080 0.850
149 H1* C 30 H1* C 30 11.799 -11.325 0.094
150 1H4 C 30 H41 C 30 8.556 -6.881 -3.510
151 2H4 C 30 H42 C 30 10.222 -6.485 -3.867
152 H5 C 30 H5 C 30 7.906 -8.864 -2.269
153 H6 C 30 H6 C 30 8.740 -10.810 -1.057
154 1H5* U 31 1H5* U 31 12.318 -17.951 -0.008
155 2H5* U 31 2H5* U 31 11.309 -17.036 -1.147
156 H4* U 31 H4* U 31 10.598 -19.346 0.613
157 H3* U 31 H3* U 31 11.124 -19.426 -2.025
158 1H2* U 31 1H2* U 31 9.427 -17.860 -2.731
159 2HO* U 31 2HO* U 31 7.875 -19.081 -3.695
160 H1* U 31 H1* U 31 7.481 -19.147 -0.749
161 H3 U 31 H3 U 31 4.333 -16.271 -2.188
162 H5 U 31 H5 U 31 7.645 -13.796 -1.433
163 H6 U 31 H6 U 31 8.928 -15.780 -0.980
164 1H5* G 32 1H5* G 32 10.285 -24.584 -2.787
165 2H5* G 32 2H5* G 32 10.605 -22.901 -3.248
166 H4* G 32 H4* G 32 8.423 -22.221 -2.645
167 H3* G 32 H3* G 32 8.212 -23.937 -0.649
168 1H2* G 32 1H2* G 32 8.268 -25.985 -1.921
169 2HO* G 32 2HO* G 32 6.116 -26.723 -2.056
170 H1* G 32 H1* G 32 6.339 -24.845 -3.986
171 H8 G 32 H8 G 32 9.732 -25.343 -5.229
172 H1 G 32 H1 G 32 6.246 -30.738 -5.559
173 1H2 G 32 H21 G 32 4.051 -29.075 -3.447
174 2H2 G 32 H22 G 32 4.422 -30.532 -4.341
175 1H5* G 33 1H5* G 33 3.171 -21.142 -0.315
176 2H5* G 33 2H5* G 33 3.829 -22.675 -0.921
177 H4* G 33 H4* G 33 4.124 -20.152 -2.501
178 H3* G 33 H3* G 33 1.568 -20.811 -1.909
179 1H2* G 33 1H2* G 33 1.649 -23.077 -2.747
180 2HO* G 33 2HO* G 33 0.739 -23.022 -4.861
181 H1* G 33 H1* G 33 3.308 -22.030 -5.102
182 H8 G 33 H8 G 33 3.703 -24.838 -2.480
183 H1 G 33 H1 G 33 3.623 -26.713 -8.632
184 1H2 G 33 H21 G 33 3.011 -23.366 -9.316
185 2H2 G 33 H22 G 33 3.245 -24.982 -9.942
186 1H5* G 34 1H5* G 34 2.424 -17.143 -2.097
187 2H5* G 34 2H5* G 34 2.758 -18.600 -1.141
188 H4* G 34 H4* G 34 0.719 -17.489 0.265
189 H3* G 34 H3* G 34 1.221 -15.318 -1.294
190 1H2* G 34 1H2* G 34 3.528 -15.034 -0.638
191 2HO* G 34 2HO* G 34 3.032 -13.085 0.073
192 H1* G 34 H1* G 34 2.664 -15.759 2.213
193 H8 G 34 H8 G 34 5.226 -13.965 1.271
194 H1 G 34 H1 G 34 7.794 -19.623 2.927
195 1H2 G 34 H21 G 34 4.574 -20.852 2.514
196 2H2 G 34 H22 G 34 6.242 -21.186 2.920
197 1H5* A 35 1H5* A 35 -3.600 -13.184 0.437
198 2H5* A 35 2H5* A 35 -2.312 -11.968 0.561
199 H4* A 35 H4* A 35 -3.975 -11.791 2.349
200 H3* A 35 H3* A 35 -1.358 -11.379 2.750
201 1H2* A 35 1H2* A 35 -0.790 -13.644 3.399
202 2HO* A 35 2HO* A 35 -1.619 -12.255 5.745
203 H1* A 35 H1* A 35 -3.340 -13.714 5.093
204 H8 A 35 H8 A 35 -1.231 -15.793 2.575
205 1H6 A 35 H61 A 35 -1.792 -20.097 4.775
206 2H6 A 35 H62 A 35 -2.668 -20.610 6.199
207 H2 A 35 H2 A 35 -4.658 -16.955 7.892
208 1H5* G 36 1H5* G 36 0.762 -8.863 6.296
209 2H5* G 36 2H5* G 36 0.680 -8.911 4.523
210 H4* G 36 H4* G 36 1.686 -11.062 6.378
211 H3* G 36 H3* G 36 3.114 -9.151 4.564
212 1H2* G 36 1H2* G 36 4.661 -10.889 3.956
213 2HO* G 36 2HO* G 36 4.890 -11.908 5.975
214 H1* G 36 H1* G 36 2.731 -12.815 3.470
215 H8 G 36 H8 G 36 0.638 -10.278 2.244
216 H1 G 36 H1 G 36 5.943 -10.545 -1.379
217 1H2 G 36 H21 G 36 7.262 -12.408 1.215
218 2H2 G 36 H22 G 36 7.477 -11.742 -0.390
219 1H5* C 37 1H5* C 37 6.185 -9.997 5.539
220 2H5* C 37 2H5* C 37 7.127 -8.842 6.501
221 H4* C 37 H4* C 37 8.424 -9.167 4.620
222 H3* C 37 H3* C 37 6.847 -6.629 4.290
223 1H2* C 37 1H2* C 37 7.794 -6.346 2.116
224 2HO* C 37 2HO* C 37 9.941 -6.896 2.602
225 H1* C 37 H1* C 37 7.641 -9.061 1.361
226 1H4 C 37 H41 C 37 1.616 -6.679 0.159
227 2H4 C 37 H42 C 37 2.525 -6.433 -1.316
228 H5 C 37 H5 C 37 2.632 -7.475 2.217
229 H6 C 37 H6 C 37 4.710 -8.236 3.247
230 1H5* U 38 1H5* U 38 8.674 -2.763 3.301
231 2H5* U 38 2H5* U 38 7.480 -3.988 2.829
232 H4* U 38 H4* U 38 10.038 -3.696 1.306
233 H3* U 38 H3* U 38 7.730 -1.791 1.119
234 1H2* U 38 1H2* U 38 7.884 -1.852 -1.274
235 2HO* U 38 2HO* U 38 9.853 -2.018 -2.041
236 H1* U 38 H1* U 38 8.160 -4.615 -1.483
237 H3 U 38 H3 U 38 3.944 -3.326 -2.826
238 H5 U 38 H5 U 38 3.684 -4.140 1.294
239 H6 U 38 H6 U 38 6.085 -4.296 1.341
240 1H5* C 39 1H5* C 39 9.714 2.075 -1.982
241 2H5* C 39 2H5* C 39 8.110 1.522 -1.460
242 H4* C 39 H4* C 39 9.775 0.465 -3.738
243 H3* C 39 H3* C 39 7.305 2.164 -3.676
244 1H2* C 39 1H2* C 39 6.442 0.976 -5.569
245 2HO* C 39 2HO* C 39 8.391 0.785 -6.749
246 H1* C 39 H1* C 39 7.075 -1.566 -4.645
247 1H4 C 39 H41 C 39 1.808 0.023 -1.027
248 2H4 C 39 H42 C 39 1.146 -0.421 -2.585
249 H5 C 39 H5 C 39 4.185 0.250 -0.622
250 H6 C 39 H6 C 39 6.406 0.072 -1.618
251 1H5* U 40 1H5* U 40 6.967 4.382 -8.503
252 2H5* U 40 2H5* U 40 6.206 4.738 -6.940
253 H4* U 40 H4* U 40 5.667 2.508 -8.863
254 H3* U 40 H3* U 40 3.975 4.639 -7.594
255 1H2* U 40 1H2* U 40 2.121 3.131 -7.555
256 2HO* U 40 2HO* U 40 2.188 1.146 -8.698
257 H1* U 40 H1* U 40 3.612 0.838 -6.826
258 H3 U 40 H3 U 40 0.611 2.220 -3.541
259 H5 U 40 H5 U 40 4.388 3.793 -2.585
260 H6 U 40 H6 U 40 5.151 3.091 -4.759
261 1H5* C 41 1H5* C 41 0.239 5.618 -11.235
262 2H5* C 41 2H5* C 41 0.328 6.138 -9.540
263 H4* C 41 H4* C 41 -1.144 3.879 -10.784
264 H3* C 41 H3* C 41 -1.801 6.003 -8.772
265 1H2* C 41 1H2* C 41 -3.366 4.518 -7.720
266 2HO* C 41 2HO* C 41 -4.362 3.093 -8.922
267 H1* C 41 H1* C 41 -1.694 2.295 -7.707
268 1H4 C 41 H41 C 41 0.905 5.812 -2.819
269 2H4 C 41 H42 C 41 -0.639 5.306 -2.170
270 H5 C 41 H5 C 41 1.519 5.512 -5.147
271 H6 C 41 H6 C 41 0.792 4.633 -7.303
272 1H5* U 42 1H5* U 42 -5.463 4.428 -9.824
273 2H5* U 42 2H5* U 42 -6.565 5.731 -10.310
274 H4* U 42 H4* U 42 -7.520 4.259 -8.600
275 H3* U 42 H3* U 42 -7.163 7.166 -7.943
276 1H2* U 42 1H2* U 42 -8.058 6.768 -5.763
277 2HO* U 42 2HO* U 42 -9.021 4.411 -6.979
278 H1* U 42 H1* U 42 -6.757 4.293 -5.346
279 H3 U 42 H3 U 42 -5.234 7.555 -2.432
280 H5 U 42 H5 U 42 -2.694 7.610 -5.781
281 H6 U 42 H6 U 42 -4.265 6.174 -6.904
282 1H5* G 43 1H5* G 43 -11.403 9.199 -6.417
283 2H5* G 43 2H5* G 43 -9.659 9.265 -6.092
284 H4* G 43 H4* G 43 -11.663 7.574 -4.602
285 H3* G 43 H3* G 43 -10.595 10.301 -3.958
286 1H2* G 43 1H2* G 43 -10.393 9.666 -1.644
287 2HO* G 43 2HO* G 43 -11.547 8.076 -0.814
288 H1* G 43 H1* G 43 -9.135 7.250 -2.133
289 H8 G 43 H8 G 43 -7.630 8.958 -4.893
290 H1 G 43 H1 G 43 -5.600 11.466 0.671
291 1H2 G 43 H21 G 43 -8.303 9.780 2.053
292 2H2 G 43 H22 G 43 -6.922 10.823 2.314
293 1H5* G 44 1H5* G 44 -13.348 9.444 -1.038
294 2H5* G 44 2H5* G 44 -14.496 10.774 -0.792
295 H4* G 44 H4* G 44 -13.446 10.073 1.290
296 H3* G 44 H3* G 44 -12.930 12.879 0.351
297 1H2* G 44 1H2* G 44 -11.564 13.249 2.282
298 2HO* G 44 2HO* G 44 -11.775 12.097 4.088
299 H1* G 44 H1* G 44 -10.271 10.747 2.210
300 H8 G 44 H8 G 44 -10.369 11.735 -1.319
301 H1 G 44 H1 G 44 -6.045 15.100 2.043
302 1H2 G 44 H21 G 44 -7.694 13.842 4.825
303 2H2 G 44 H22 G 44 -6.401 14.841 4.202
304 1H5* C 45 1H5* C 45 -14.786 15.842 4.321
305 2H5* C 45 2H5* C 45 -13.788 16.285 2.923
306 H4* C 45 H4* C 45 -12.972 15.502 5.688
307 H3* C 45 H3* C 45 -12.395 17.844 3.904
308 1H2* C 45 1H2* C 45 -10.204 18.030 4.846
309 2HO* C 45 2HO* C 45 -11.002 16.026 6.719
310 H1* C 45 H1* C 45 -9.628 15.291 4.817
311 1H4 C 45 H41 C 45 -8.725 17.078 -1.455
312 2H4 C 45 H42 C 45 -7.307 17.687 -0.630
313 H5 C 45 H5 C 45 -10.619 16.117 -0.285
314 H6 C 45 H6 C 45 -11.534 15.558 1.908
315 1H5* C 46 1H5* C 46 -14.239 21.997 5.534
316 2H5* C 46 2H5* C 46 -13.476 20.810 4.460
317 H4* C 46 H4* C 46 -12.491 21.460 7.234
318 H3* C 46 H3* C 46 -11.782 22.807 4.651
319 1H2* C 46 1H2* C 46 -9.471 22.830 5.308
320 2HO* C 46 2HO* C 46 -9.221 23.139 7.406
321 H1* C 46 H1* C 46 -9.399 20.183 6.144
322 1H4 C 46 H41 C 46 -9.541 19.615 -0.416
323 2H4 C 46 H42 C 46 -7.907 20.132 -0.071
324 H5 C 46 H5 C 46 -11.275 19.514 1.274
325 H6 C 46 H6 C 46 -11.789 19.895 3.627
326 H3T C 46 H3T C 46 -11.798 23.572 7.363
327 1H ARG 47 2H ARG 47 -0.708 -6.636 2.922
328 2H ARG 47 1H ARG 47 -0.742 -5.031 3.475
329 3H ARG 47 3H ARG 47 -2.171 -5.946 3.443
330 HA ARG 47 HA ARG 47 -2.227 -5.974 1.085
331 1HB ARG 47 2HB ARG 47 -2.658 -3.746 2.567
332 2HB ARG 47 1HB ARG 47 -1.405 -3.146 1.480
333 1HG ARG 47 2HG ARG 47 -2.971 -4.453 -0.304
334 2HG ARG 47 1HG ARG 47 -4.191 -3.982 0.880
335 1HD ARG 47 2HD ARG 47 -4.089 -2.157 -0.632
336 2HD ARG 47 1HD ARG 47 -3.153 -1.631 0.763
337 HE ARG 47 HE ARG 47 -1.233 -1.625 -0.606
338 1HH1 ARG 47 1HH2 ARG 47 -0.492 -3.937 -1.721
339 2HH1 ARG 47 2HH2 ARG 47 -1.098 -3.989 -3.342
340 1HH2 ARG 47 1HH1 ARG 47 -3.444 -1.487 -2.829
341 2HH2 ARG 47 2HH1 ARG 47 -2.768 -2.595 -3.972
No H/Q in entry = 341
Start of MODEL 18
1 1H5* G 16 1H5* G 16 0.805 24.230 -4.008
2 2H5* G 16 2H5* G 16 -0.785 23.450 -3.990
3 H4* G 16 H4* G 16 0.159 25.759 -2.306
4 H3* G 16 H3* G 16 -0.401 22.883 -1.665
5 1H2* G 16 1H2* G 16 -1.362 23.537 0.428
6 2HO* G 16 2HO* G 16 -0.315 26.121 -0.176
7 H1* G 16 H1* G 16 -2.857 25.664 -0.571
8 H8 G 16 H8 G 16 -2.990 23.087 -3.225
9 H1 G 16 H1 G 16 -6.829 21.751 1.757
10 1H2 G 16 H21 G 16 -5.067 24.260 3.383
11 2H2 G 16 H22 G 16 -6.333 23.055 3.462
12 H5T G 16 H5T G 16 -1.612 25.603 -4.585
13 1H5* G 17 1H5* G 17 1.260 24.387 1.890
14 2H5* G 17 2H5* G 17 2.305 23.147 2.609
15 H4* G 17 H4* G 17 0.460 23.828 4.078
16 H3* G 17 H3* G 17 0.611 20.951 3.218
17 1H2* G 17 1H2* G 17 -1.352 20.499 4.513
18 2HO* G 17 2HO* G 17 -0.921 21.678 6.369
19 H1* G 17 H1* G 17 -2.737 22.834 3.761
20 H8 G 17 H8 G 17 -1.011 21.479 0.738
21 H1 G 17 H1 G 17 -6.454 18.386 2.195
22 1H2 G 17 H21 G 17 -6.274 20.132 5.189
23 2H2 G 17 H22 G 17 -7.143 18.978 4.202
24 1H5* C 18 1H5* C 18 0.543 18.139 7.496
25 2H5* C 18 2H5* C 18 0.027 17.972 5.806
26 H4* C 18 H4* C 18 -1.623 19.034 8.098
27 H3* C 18 H3* C 18 -1.577 16.340 6.791
28 1H2* C 18 1H2* C 18 -3.979 16.250 6.882
29 2HO* C 18 2HO* C 18 -3.714 18.555 8.542
30 H1* C 18 H1* C 18 -4.405 18.848 5.982
31 1H4 C 18 H41 C 18 -2.761 15.702 0.444
32 2H4 C 18 H42 C 18 -4.410 15.199 0.744
33 H5 C 18 H5 C 18 -1.466 16.988 2.037
34 H6 C 18 H6 C 18 -1.479 18.020 4.248
35 1H5* C 19 1H5* C 19 -1.709 13.037 6.835
36 2H5* C 19 2H5* C 19 -2.461 14.633 6.671
37 H4* C 19 H4* C 19 -4.013 13.222 8.539
38 H3* C 19 H3* C 19 -3.082 11.359 6.406
39 1H2* C 19 1H2* C 19 -5.336 10.669 5.921
40 2HO* C 19 2HO* C 19 -6.036 12.227 8.210
41 H1* C 19 H1* C 19 -6.398 13.181 5.728
42 1H4 C 19 H41 C 19 -2.383 12.956 0.491
43 2H4 C 19 H42 C 19 -3.702 11.895 0.050
44 H5 C 19 H5 C 19 -2.150 13.919 2.702
45 H6 C 19 H6 C 19 -3.160 14.101 4.912
46 1H5* A 20 1H5* A 20 -6.064 9.266 8.360
47 2H5* A 20 2H5* A 20 -5.508 7.620 8.718
48 H4* A 20 H4* A 20 -7.600 7.695 7.423
49 H3* A 20 H3* A 20 -5.211 6.306 6.246
50 1H2* A 20 1H2* A 20 -6.505 5.779 4.304
51 2HO* A 20 2HO* A 20 -8.657 5.665 4.336
52 H1* A 20 H1* A 20 -7.823 8.274 4.137
53 H8 A 20 H8 A 20 -4.307 9.117 4.877
54 1H6 A 20 H61 A 20 -2.435 8.858 0.397
55 2H6 A 20 H62 A 20 -3.034 8.223 -1.118
56 H2 A 20 H2 A 20 -7.146 6.600 -0.318
57 1H5* G 21 1H5* G 21 -6.412 1.516 5.172
58 2H5* G 21 2H5* G 21 -5.336 2.779 4.542
59 H4* G 21 H4* G 21 -8.122 2.119 3.606
60 H3* G 21 H3* G 21 -5.418 1.629 2.399
61 1H2* G 21 1H2* G 21 -6.382 1.996 0.205
62 2HO* G 21 2HO* G 21 -8.459 1.474 0.084
63 H1* G 21 H1* G 21 -7.421 4.424 0.913
64 H8 G 21 H8 G 21 -4.710 4.509 3.279
65 H1 G 21 H1 G 21 -2.476 4.748 -2.743
66 1H2 G 21 H21 G 21 -5.622 3.569 -3.614
67 2H2 G 21 H22 G 21 -4.028 4.055 -4.146
68 1H5* A 22 1H5* A 22 -7.920 -2.230 -0.234
69 2H5* A 22 2H5* A 22 -6.567 -1.197 0.271
70 H4* A 22 H4* A 22 -8.450 -0.624 -2.016
71 H3* A 22 H3* A 22 -5.783 -1.989 -2.039
72 1H2* A 22 1H2* A 22 -5.190 -0.773 -4.032
73 2HO* A 22 2HO* A 22 -7.843 0.286 -3.983
74 H1* A 22 H1* A 22 -5.994 1.699 -3.087
75 H8 A 22 H8 A 22 -4.875 0.497 0.098
76 1H6 A 22 H61 A 22 -0.052 0.827 -0.384
77 2H6 A 22 H62 A 22 1.007 0.968 -1.769
78 H2 A 22 H2 A 22 -1.617 1.052 -5.414
79 1H5* U 23 1H5* U 23 -6.212 -2.047 -5.465
80 2H5* U 23 2H5* U 23 -7.838 -2.507 -6.003
81 H4* U 23 H4* U 23 -6.531 -2.265 -7.933
82 H3* U 23 H3* U 23 -7.827 -4.602 -7.639
83 1H2* U 23 1H2* U 23 -6.002 -5.855 -6.673
84 2HO* U 23 2HO* U 23 -4.967 -6.976 -8.476
85 H1* U 23 H1* U 23 -4.098 -4.530 -8.670
86 H3 U 23 H3 U 23 -0.933 -7.218 -6.859
87 H5 U 23 H5 U 23 -2.483 -5.094 -3.575
88 H6 U 23 H6 U 23 -4.137 -4.164 -5.056
89 1H5* U 25 1H5* U 25 -9.644 -1.800 -7.927
90 2H5* U 25 2H5* U 25 -10.417 -1.874 -9.523
91 H4* U 25 H4* U 25 -9.436 0.249 -10.131
92 H3* U 25 H3* U 25 -7.467 -0.050 -8.261
93 1H2* U 25 1H2* U 25 -8.877 0.379 -6.346
94 2HO* U 25 2HO* U 25 -8.626 2.638 -5.848
95 H1* U 25 H1* U 25 -10.250 2.494 -8.094
96 H3 U 25 H3 U 25 -13.032 3.857 -4.867
97 H5 U 25 H5 U 25 -12.772 -0.281 -4.169
98 H6 U 25 H6 U 25 -11.183 -0.412 -5.975
99 1H5* G 26 1H5* G 26 -5.971 -1.959 -10.221
100 2H5* G 26 2H5* G 26 -5.359 -0.841 -8.987
101 H4* G 26 H4* G 26 -4.414 -0.619 -11.812
102 H3* G 26 H3* G 26 -3.588 -2.816 -9.948
103 1H2* G 26 1H2* G 26 -1.292 -2.466 -10.563
104 2HO* G 26 2HO* G 26 -0.703 -1.192 -12.295
105 H1* G 26 H1* G 26 -1.350 0.297 -10.371
106 H8 G 26 H8 G 26 -3.637 -0.864 -7.690
107 H1 G 26 H1 G 26 2.578 -1.536 -6.190
108 1H2 G 26 H21 G 26 3.138 -0.911 -9.556
109 2H2 G 26 H22 G 26 3.823 -1.263 -7.984
110 1H5* A 27 1H5* A 27 -0.990 -6.302 -12.351
111 2H5* A 27 2H5* A 27 -1.147 -5.755 -10.669
112 H4* A 27 H4* A 27 0.857 -4.824 -12.720
113 H3* A 27 H3* A 27 1.126 -6.648 -10.354
114 1H2* A 27 1H2* A 27 3.266 -5.669 -9.856
115 2HO* A 27 2HO* A 27 3.536 -5.355 -12.358
116 H1* A 27 H1* A 27 2.444 -3.037 -10.126
117 H8 A 27 H8 A 27 -0.622 -4.386 -8.735
118 1H6 A 27 H61 A 27 0.592 -4.811 -4.039
119 2H6 A 27 H62 A 27 2.116 -4.729 -3.186
120 H2 A 27 H2 A 27 5.302 -3.990 -6.257
121 1H5* G 28 1H5* G 28 4.800 -6.858 -12.133
122 2H5* G 28 2H5* G 28 5.422 -8.521 -12.162
123 H4* G 28 H4* G 28 6.886 -6.954 -10.964
124 H3* G 28 H3* G 28 5.767 -9.321 -9.507
125 1H2* G 28 1H2* G 28 6.819 -8.601 -7.487
126 2HO* G 28 2HO* G 28 8.248 -6.786 -9.161
127 H1* G 28 H1* G 28 6.302 -5.853 -7.807
128 H8 G 28 H8 G 28 3.152 -7.473 -8.803
129 H1 G 28 H1 G 28 4.024 -7.446 -2.435
130 1H2 G 28 H21 G 28 7.309 -6.631 -3.202
131 2H2 G 28 H22 G 28 6.118 -6.957 -1.962
132 1H5* C 29 1H5* C 29 9.780 -8.931 -7.787
133 2H5* C 29 2H5* C 29 10.465 -10.502 -8.248
134 H4* C 29 H4* C 29 10.833 -10.280 -5.943
135 H3* C 29 H3* C 29 8.540 -12.140 -6.504
136 1H2* C 29 1H2* C 29 8.312 -12.499 -4.158
137 2HO* C 29 2HO* C 29 10.696 -12.564 -3.870
138 H1* C 29 H1* C 29 8.766 -9.785 -3.438
139 1H4 C 29 H41 C 29 2.380 -10.777 -4.948
140 2H4 C 29 H42 C 29 2.458 -10.437 -3.234
141 H5 C 29 H5 C 29 4.343 -10.865 -6.367
142 H6 C 29 H6 C 29 6.776 -10.681 -6.416
143 1H5* C 30 1H5* C 30 7.643 -14.815 -8.180
144 2H5* C 30 2H5* C 30 7.365 -13.517 -7.005
145 H4* C 30 H4* C 30 6.597 -16.362 -6.940
146 H3* C 30 H3* C 30 5.082 -14.124 -7.019
147 1H2* C 30 1H2* C 30 5.706 -13.239 -4.894
148 2HO* C 30 2HO* C 30 4.104 -14.222 -3.316
149 H1* C 30 H1* C 30 5.647 -16.077 -3.744
150 1H4 C 30 H41 C 30 8.559 -12.152 0.641
151 2H4 C 30 H42 C 30 9.618 -13.544 0.647
152 H5 C 30 H5 C 30 6.750 -11.879 -0.951
153 H6 C 30 H6 C 30 5.615 -12.865 -2.864
154 1H5* U 31 1H5* U 31 4.232 -19.353 -8.120
155 2H5* U 31 2H5* U 31 4.603 -17.617 -8.159
156 H4* U 31 H4* U 31 1.834 -18.767 -8.447
157 H3* U 31 H3* U 31 3.629 -19.164 -10.436
158 1H2* U 31 1H2* U 31 4.211 -16.840 -10.766
159 2HO* U 31 2HO* U 31 1.927 -17.459 -12.339
160 H1* U 31 H1* U 31 1.241 -16.175 -10.394
161 H3 U 31 H3 U 31 1.854 -11.780 -10.900
162 H5 U 31 H5 U 31 5.336 -12.960 -8.859
163 H6 U 31 H6 U 31 4.548 -15.233 -8.977
164 1H5* G 32 1H5* G 32 3.382 -22.163 -9.203
165 2H5* G 32 2H5* G 32 1.951 -23.085 -9.707
166 H4* G 32 H4* G 32 0.947 -22.628 -7.488
167 H3* G 32 H3* G 32 2.724 -20.677 -6.983
168 1H2* G 32 1H2* G 32 4.706 -22.071 -6.972
169 2HO* G 32 2HO* G 32 5.113 -22.576 -4.709
170 H1* G 32 H1* G 32 3.118 -24.162 -5.392
171 H8 G 32 H8 G 32 5.161 -24.174 -8.670
172 H1 G 32 H1 G 32 7.273 -28.081 -4.017
173 1H2 G 32 H21 G 32 4.737 -26.666 -2.115
174 2H2 G 32 H22 G 32 6.061 -27.805 -2.197
175 1H5* G 33 1H5* G 33 -0.926 -19.146 -2.698
176 2H5* G 33 2H5* G 33 0.807 -18.778 -2.608
177 H4* G 33 H4* G 33 -0.197 -19.728 -0.534
178 H3* G 33 H3* G 33 2.340 -20.121 -1.344
179 1H2* G 33 1H2* G 33 1.938 -22.178 -2.564
180 2HO* G 33 2HO* G 33 2.569 -23.892 -1.144
181 H1* G 33 H1* G 33 0.120 -23.053 -0.255
182 H8 G 33 H8 G 33 0.443 -23.008 -4.120
183 H1 G 33 H1 G 33 -2.262 -28.245 -1.551
184 1H2 G 33 H21 G 33 -1.835 -26.598 1.474
185 2H2 G 33 H22 G 33 -2.401 -28.026 0.637
186 1H5* G 34 1H5* G 34 4.353 -17.038 0.649
187 2H5* G 34 2H5* G 34 5.267 -18.531 0.946
188 H4* G 34 H4* G 34 4.523 -18.641 3.197
189 H3* G 34 H3* G 34 2.178 -17.452 2.636
190 1H2* G 34 1H2* G 34 3.087 -15.247 2.180
191 2HO* G 34 2HO* G 34 3.095 -14.439 4.696
192 H1* G 34 H1* G 34 4.889 -15.629 4.632
193 H8 G 34 H8 G 34 5.325 -14.593 0.929
194 H1 G 34 H1 G 34 7.530 -10.440 5.318
195 1H2 G 34 H21 G 34 6.198 -12.664 7.627
196 2H2 G 34 H22 G 34 7.053 -11.165 7.345
197 1H5* A 35 1H5* A 35 0.282 -19.022 8.003
198 2H5* A 35 2H5* A 35 -0.670 -18.191 6.757
199 H4* A 35 H4* A 35 -0.892 -17.061 8.868
200 H3* A 35 H3* A 35 0.521 -15.552 6.698
201 1H2* A 35 1H2* A 35 0.891 -13.715 8.209
202 2HO* A 35 2HO* A 35 -0.677 -15.171 10.103
203 H1* A 35 H1* A 35 1.824 -15.259 10.305
204 H8 A 35 H8 A 35 2.309 -14.458 6.647
205 1H6 A 35 H61 A 35 7.133 -15.019 6.421
206 2H6 A 35 H62 A 35 8.319 -15.661 7.535
207 H2 A 35 H2 A 35 6.088 -16.952 11.215
208 1H5* G 36 1H5* G 36 -1.143 -10.782 6.408
209 2H5* G 36 2H5* G 36 -1.028 -11.837 4.985
210 H4* G 36 H4* G 36 1.179 -11.504 7.008
211 H3* G 36 H3* G 36 0.619 -9.800 4.608
212 1H2* G 36 1H2* G 36 2.952 -9.824 4.035
213 2HO* G 36 2HO* G 36 3.441 -11.265 6.447
214 H1* G 36 H1* G 36 3.324 -12.550 4.420
215 H8 G 36 H8 G 36 0.008 -12.807 3.094
216 H1 G 36 H1 G 36 4.086 -10.748 -1.430
217 1H2 G 36 H21 G 36 6.223 -10.109 1.225
218 2H2 G 36 H22 G 36 5.961 -10.067 -0.503
219 1H5* C 37 1H5* C 37 4.368 -5.952 6.358
220 2H5* C 37 2H5* C 37 3.452 -5.887 4.839
221 H4* C 37 H4* C 37 6.078 -7.167 5.442
222 H3* C 37 H3* C 37 5.099 -5.232 3.375
223 1H2* C 37 1H2* C 37 6.661 -6.142 1.787
224 2HO* C 37 2HO* C 37 8.251 -6.541 3.633
225 H1* C 37 H1* C 37 6.034 -8.790 2.280
226 1H4 C 37 H41 C 37 0.646 -6.752 -0.906
227 2H4 C 37 H42 C 37 1.890 -6.597 -2.126
228 H5 C 37 H5 C 37 1.129 -7.291 1.408
229 H6 C 37 H6 C 37 2.900 -7.761 3.016
230 1H5* U 38 1H5* U 38 8.982 -5.149 2.552
231 2H5* U 38 2H5* U 38 9.591 -3.495 2.758
232 H4* U 38 H4* U 38 10.218 -4.296 0.598
233 H3* U 38 H3* U 38 8.127 -2.137 0.557
234 1H2* U 38 1H2* U 38 8.121 -2.244 -1.835
235 2HO* U 38 2HO* U 38 10.361 -4.001 -1.630
236 H1* U 38 H1* U 38 8.222 -5.054 -1.997
237 H3 U 38 H3 U 38 4.129 -3.637 -3.503
238 H5 U 38 H5 U 38 3.760 -3.996 0.670
239 H6 U 38 H6 U 38 6.140 -4.311 0.781
240 1H5* C 39 1H5* C 39 9.794 1.634 -2.422
241 2H5* C 39 2H5* C 39 8.257 0.908 -1.912
242 H4* C 39 H4* C 39 9.904 0.169 -4.327
243 H3* C 39 H3* C 39 7.400 1.799 -4.063
244 1H2* C 39 1H2* C 39 6.537 0.780 -6.058
245 2HO* C 39 2HO* C 39 8.340 0.670 -7.362
246 H1* C 39 H1* C 39 7.210 -1.825 -5.371
247 1H4 C 39 H41 C 39 2.011 -0.568 -1.518
248 2H4 C 39 H42 C 39 1.318 -0.863 -3.097
249 H5 C 39 H5 C 39 4.399 -0.385 -1.141
250 H6 C 39 H6 C 39 6.597 -0.469 -2.199
251 1H5* U 40 1H5* U 40 6.826 4.805 -8.324
252 2H5* U 40 2H5* U 40 6.072 4.674 -6.722
253 H4* U 40 H4* U 40 5.711 2.952 -9.145
254 H3* U 40 H3* U 40 3.845 4.575 -7.447
255 1H2* U 40 1H2* U 40 2.121 2.942 -7.814
256 2HO* U 40 2HO* U 40 2.728 2.546 -10.056
257 H1* U 40 H1* U 40 3.712 0.732 -7.296
258 H3 U 40 H3 U 40 0.825 1.891 -3.801
259 H5 U 40 H5 U 40 4.674 3.280 -2.841
260 H6 U 40 H6 U 40 5.332 2.802 -5.108
261 1H5* C 41 1H5* C 41 1.225 3.813 -10.573
262 2H5* C 41 2H5* C 41 0.265 5.288 -10.809
263 H4* C 41 H4* C 41 -0.994 3.256 -10.052
264 H3* C 41 H3* C 41 -1.151 5.825 -8.497
265 1H2* C 41 1H2* C 41 -2.703 4.791 -7.003
266 2HO* C 41 2HO* C 41 -4.047 3.515 -8.113
267 H1* C 41 H1* C 41 -1.273 2.369 -6.837
268 1H4 C 41 H41 C 41 1.910 6.179 -2.552
269 2H4 C 41 H42 C 41 0.392 5.832 -1.749
270 H5 C 41 H5 C 41 2.331 5.605 -4.875
271 H6 C 41 H6 C 41 1.396 4.554 -6.869
272 1H5* U 42 1H5* U 42 -5.884 5.996 -10.085
273 2H5* U 42 2H5* U 42 -4.679 6.126 -8.788
274 H4* U 42 H4* U 42 -7.175 4.437 -8.662
275 H3* U 42 H3* U 42 -6.773 7.278 -7.792
276 1H2* U 42 1H2* U 42 -7.979 6.836 -5.772
277 2HO* U 42 2HO* U 42 -9.647 5.560 -6.644
278 H1* U 42 H1* U 42 -6.787 4.362 -5.233
279 H3 U 42 H3 U 42 -5.268 7.454 -2.192
280 H5 U 42 H5 U 42 -2.651 7.657 -5.476
281 H6 U 42 H6 U 42 -4.191 6.269 -6.698
282 1H5* G 43 1H5* G 43 -11.241 9.418 -6.849
283 2H5* G 43 2H5* G 43 -9.551 9.645 -6.356
284 H4* G 43 H4* G 43 -11.703 8.063 -4.973
285 H3* G 43 H3* G 43 -10.197 10.558 -4.254
286 1H2* G 43 1H2* G 43 -10.276 9.903 -1.927
287 2HO* G 43 2HO* G 43 -11.984 8.738 -1.393
288 H1* G 43 H1* G 43 -9.263 7.397 -2.417
289 H8 G 43 H8 G 43 -7.536 8.898 -5.165
290 H1 G 43 H1 G 43 -5.415 11.326 0.401
291 1H2 G 43 H21 G 43 -8.289 9.918 1.743
292 2H2 G 43 H22 G 43 -6.827 10.837 2.020
293 1H5* G 44 1H5* G 44 -14.117 11.893 -1.490
294 2H5* G 44 2H5* G 44 -12.426 11.765 -2.011
295 H4* G 44 H4* G 44 -13.452 10.549 0.543
296 H3* G 44 H3* G 44 -12.574 13.385 0.113
297 1H2* G 44 1H2* G 44 -11.313 13.304 2.153
298 2HO* G 44 2HO* G 44 -12.936 11.062 2.622
299 H1* G 44 H1* G 44 -10.179 10.795 1.701
300 H8 G 44 H8 G 44 -9.980 11.918 -1.687
301 H1 G 44 H1 G 44 -6.112 15.429 2.062
302 1H2 G 44 H21 G 44 -7.976 14.121 4.679
303 2H2 G 44 H22 G 44 -6.666 15.166 4.176
304 1H5* C 45 1H5* C 45 -13.394 13.365 4.132
305 2H5* C 45 2H5* C 45 -14.738 14.494 4.396
306 H4* C 45 H4* C 45 -13.075 14.998 5.992
307 H3* C 45 H3* C 45 -13.197 17.039 3.786
308 1H2* C 45 1H2* C 45 -11.437 18.247 4.870
309 2HO* C 45 2HO* C 45 -11.848 16.476 7.071
310 H1* C 45 H1* C 45 -9.927 15.964 5.580
311 1H4 C 45 H41 C 45 -8.309 17.288 -0.686
312 2H4 C 45 H42 C 45 -7.119 18.109 0.301
313 H5 C 45 H5 C 45 -10.238 16.152 0.249
314 H6 C 45 H6 C 45 -11.401 15.570 2.313
315 1H5* C 46 1H5* C 46 -14.312 21.544 6.574
316 2H5* C 46 2H5* C 46 -13.786 21.254 4.905
317 H4* C 46 H4* C 46 -12.178 21.766 7.363
318 H3* C 46 H3* C 46 -12.249 22.934 4.602
319 1H2* C 46 1H2* C 46 -9.890 23.355 4.718
320 2HO* C 46 2HO* C 46 -9.959 23.995 6.990
321 H1* C 46 H1* C 46 -9.197 20.872 5.774
322 1H4 C 46 H41 C 46 -10.408 19.531 -0.565
323 2H4 C 46 H42 C 46 -8.799 20.221 -0.560
324 H5 C 46 H5 C 46 -11.820 19.467 1.406
325 H6 C 46 H6 C 46 -11.974 20.058 3.769
326 H3T C 46 H3T C 46 -13.194 23.958 6.378
327 1H ARG 47 3H ARG 47 -1.235 -6.725 2.507
328 2H ARG 47 2H ARG 47 -1.910 -5.376 3.289
329 3H ARG 47 1H ARG 47 -2.694 -6.065 1.948
330 HA ARG 47 HA ARG 47 -0.894 -5.412 0.495
331 1HB ARG 47 2HB ARG 47 -2.161 -3.299 2.241
332 2HB ARG 47 1HB ARG 47 -1.106 -2.866 0.897
333 1HG ARG 47 2HG ARG 47 -2.710 -4.645 -0.358
334 2HG ARG 47 1HG ARG 47 -3.836 -4.043 0.858
335 1HD ARG 47 2HD ARG 47 -3.956 -2.705 -1.215
336 2HD ARG 47 1HD ARG 47 -3.395 -1.731 0.144
337 HE ARG 47 HE ARG 47 -1.179 -1.727 -0.825
338 1HH1 ARG 47 1HH1 ARG 47 -0.070 -3.586 -2.208
339 2HH1 ARG 47 2HH1 ARG 47 -0.657 -3.588 -3.838
340 1HH2 ARG 47 1HH2 ARG 47 -3.463 -1.675 -3.110
341 2HH2 ARG 47 2HH2 ARG 47 -2.578 -2.495 -4.352
No H/Q in entry = 341
Start of MODEL 19
1 1H5* G 16 1H5* G 16 -1.887 24.916 -4.174
2 2H5* G 16 2H5* G 16 -1.972 26.625 -4.631
3 H4* G 16 H4* G 16 -1.410 27.232 -2.302
4 H3* G 16 H3* G 16 -1.421 24.268 -1.841
5 1H2* G 16 1H2* G 16 -2.558 24.602 0.244
6 2HO* G 16 2HO* G 16 -2.084 26.358 1.322
7 H1* G 16 H1* G 16 -4.411 26.445 -0.714
8 H8 G 16 H8 G 16 -3.895 24.035 -3.492
9 H1 G 16 H1 G 16 -7.681 21.747 1.175
10 1H2 G 16 H21 G 16 -6.542 24.470 3.001
11 2H2 G 16 H22 G 16 -7.552 23.043 2.953
12 H5T G 16 H5T G 16 0.250 26.699 -3.666
13 1H5* G 17 1H5* G 17 -0.145 25.831 1.824
14 2H5* G 17 2H5* G 17 1.097 24.777 2.526
15 H4* G 17 H4* G 17 -0.881 25.016 3.954
16 H3* G 17 H3* G 17 -0.176 22.265 2.962
17 1H2* G 17 1H2* G 17 -2.055 21.395 4.164
18 2HO* G 17 2HO* G 17 -2.564 22.308 6.000
19 H1* G 17 H1* G 17 -3.823 23.486 3.486
20 H8 G 17 H8 G 17 -1.831 22.617 0.450
21 H1 G 17 H1 G 17 -6.670 18.548 1.614
22 1H2 G 17 H21 G 17 -6.820 20.118 4.707
23 2H2 G 17 H22 G 17 -7.462 18.887 3.643
24 1H5* C 18 1H5* C 18 0.213 19.030 6.513
25 2H5* C 18 2H5* C 18 -0.529 19.255 4.918
26 H4* C 18 H4* C 18 -2.011 19.643 7.510
27 H3* C 18 H3* C 18 -1.579 17.079 6.019
28 1H2* C 18 1H2* C 18 -3.889 16.503 6.348
29 2HO* C 18 2HO* C 18 -5.226 17.699 7.715
30 H1* C 18 H1* C 18 -4.909 18.991 5.641
31 1H4 C 18 H41 C 18 -3.148 16.367 -0.147
32 2H4 C 18 H42 C 18 -4.658 15.576 0.248
33 H5 C 18 H5 C 18 -1.995 17.850 1.391
34 H6 C 18 H6 C 18 -2.051 18.842 3.618
35 1H5* C 19 1H5* C 19 -2.577 13.033 8.478
36 2H5* C 19 2H5* C 19 -2.545 13.611 6.800
37 H4* C 19 H4* C 19 -4.957 13.582 8.609
38 H3* C 19 H3* C 19 -4.030 11.561 6.609
39 1H2* C 19 1H2* C 19 -6.257 11.336 5.746
40 2HO* C 19 2HO* C 19 -8.010 11.959 6.851
41 H1* C 19 H1* C 19 -6.805 14.045 5.583
42 1H4 C 19 H41 C 19 -2.629 13.261 0.565
43 2H4 C 19 H42 C 19 -4.041 12.366 0.047
44 H5 C 19 H5 C 19 -2.392 14.170 2.800
45 H6 C 19 H6 C 19 -3.465 14.415 4.977
46 1H5* A 20 1H5* A 20 -7.515 9.993 7.878
47 2H5* A 20 2H5* A 20 -7.296 8.320 8.424
48 H4* A 20 H4* A 20 -9.054 8.558 6.731
49 H3* A 20 H3* A 20 -6.695 6.802 6.134
50 1H2* A 20 1H2* A 20 -7.593 6.329 3.975
51 2HO* A 20 2HO* A 20 -9.987 7.666 4.751
52 H1* A 20 H1* A 20 -8.542 8.937 3.443
53 H8 A 20 H8 A 20 -5.200 9.525 4.827
54 1H6 A 20 H61 A 20 -2.490 8.704 0.869
55 2H6 A 20 H62 A 20 -2.830 7.983 -0.687
56 H2 A 20 H2 A 20 -7.151 6.756 -0.641
57 1H5* G 21 1H5* G 21 -6.971 2.747 4.876
58 2H5* G 21 2H5* G 21 -6.708 4.415 4.332
59 H4* G 21 H4* G 21 -9.102 3.032 3.283
60 H3* G 21 H3* G 21 -6.351 2.032 2.636
61 1H2* G 21 1H2* G 21 -6.972 1.903 0.304
62 2HO* G 21 2HO* G 21 -9.580 2.731 1.125
63 H1* G 21 H1* G 21 -7.990 4.455 0.184
64 H8 G 21 H8 G 21 -5.487 4.991 2.766
65 H1 G 21 H1 G 21 -2.778 4.013 -2.984
66 1H2 G 21 H21 G 21 -5.909 2.828 -3.900
67 2H2 G 21 H22 G 21 -4.256 3.149 -4.372
68 1H5* A 22 1H5* A 22 -8.663 -0.296 0.148
69 2H5* A 22 2H5* A 22 -8.216 -1.990 0.431
70 H4* A 22 H4* A 22 -7.994 -1.382 -1.919
71 H3* A 22 H3* A 22 -5.421 -2.031 -0.487
72 1H2* A 22 1H2* A 22 -4.302 -1.811 -2.613
73 2HO* A 22 2HO* A 22 -6.856 -1.311 -3.775
74 H1* A 22 H1* A 22 -5.554 0.607 -3.215
75 H8 A 22 H8 A 22 -5.019 0.570 0.487
76 1H6 A 22 H61 A 22 -0.476 2.292 0.620
77 2H6 A 22 H62 A 22 0.751 2.528 -0.605
78 H2 A 22 H2 A 22 -1.034 1.222 -4.512
79 1H5* U 23 1H5* U 23 -8.641 -4.738 -5.022
80 2H5* U 23 2H5* U 23 -7.039 -5.132 -4.369
81 H4* U 23 H4* U 23 -7.488 -2.633 -5.954
82 H3* U 23 H3* U 23 -8.136 -4.880 -7.266
83 1H2* U 23 1H2* U 23 -6.104 -6.102 -6.739
84 2HO* U 23 2HO* U 23 -5.950 -6.322 -8.880
85 H1* U 23 H1* U 23 -4.550 -3.535 -7.375
86 H3 U 23 H3 U 23 -1.042 -6.495 -6.996
87 H5 U 23 H5 U 23 -2.554 -5.964 -3.110
88 H6 U 23 H6 U 23 -4.441 -4.823 -4.077
89 1H5* U 25 1H5* U 25 -10.309 -0.639 -6.526
90 2H5* U 25 2H5* U 25 -10.411 -0.622 -8.298
91 H4* U 25 H4* U 25 -8.483 1.008 -8.253
92 H3* U 25 H3* U 25 -8.204 0.572 -5.569
93 1H2* U 25 1H2* U 25 -10.299 1.596 -4.942
94 2HO* U 25 2HO* U 25 -8.376 3.686 -5.169
95 H1* U 25 H1* U 25 -9.689 3.663 -7.127
96 H3 U 25 H3 U 25 -13.687 5.667 -7.541
97 H5 U 25 H5 U 25 -14.343 2.816 -4.521
98 H6 U 25 H6 U 25 -12.127 1.973 -4.936
99 1H5* G 26 1H5* G 26 -6.177 -1.065 -9.147
100 2H5* G 26 2H5* G 26 -5.280 -1.012 -7.617
101 H4* G 26 H4* G 26 -4.532 0.366 -10.194
102 H3* G 26 H3* G 26 -3.542 -2.194 -8.985
103 1H2* G 26 1H2* G 26 -1.295 -1.621 -9.606
104 2HO* G 26 2HO* G 26 -2.282 0.711 -10.903
105 H1* G 26 H1* G 26 -1.407 1.013 -8.754
106 H8 G 26 H8 G 26 -3.468 -0.701 -6.234
107 H1 G 26 H1 G 26 2.815 -1.829 -5.493
108 1H2 G 26 H21 G 26 3.105 -0.523 -8.696
109 2H2 G 26 H22 G 26 3.909 -1.220 -7.308
110 1H5* A 27 1H5* A 27 -1.208 -4.988 -12.325
111 2H5* A 27 2H5* A 27 -1.168 -4.978 -10.551
112 H4* A 27 H4* A 27 0.714 -3.658 -12.487
113 H3* A 27 H3* A 27 1.041 -5.866 -10.484
114 1H2* A 27 1H2* A 27 3.256 -5.071 -9.981
115 2HO* A 27 2HO* A 27 3.522 -4.398 -12.337
116 H1* A 27 H1* A 27 2.539 -2.419 -9.695
117 H8 A 27 H8 A 27 -0.532 -3.938 -8.472
118 1H6 A 27 H61 A 27 0.806 -5.232 -3.979
119 2H6 A 27 H62 A 27 2.352 -5.314 -3.166
120 H2 A 27 H2 A 27 5.466 -4.059 -6.142
121 1H5* G 28 1H5* G 28 4.606 -5.977 -12.489
122 2H5* G 28 2H5* G 28 5.092 -7.650 -12.828
123 H4* G 28 H4* G 28 6.737 -6.442 -11.478
124 H3* G 28 H3* G 28 5.437 -8.869 -10.273
125 1H2* G 28 1H2* G 28 6.756 -8.545 -8.297
126 2HO* G 28 2HO* G 28 8.148 -6.554 -9.796
127 H1* G 28 H1* G 28 6.401 -5.762 -8.173
128 H8 G 28 H8 G 28 3.100 -7.069 -9.193
129 H1 G 28 H1 G 28 4.340 -8.030 -2.958
130 1H2 G 28 H21 G 28 7.594 -7.174 -3.800
131 2H2 G 28 H22 G 28 6.470 -7.651 -2.548
132 1H5* C 29 1H5* C 29 8.788 -12.561 -9.705
133 2H5* C 29 2H5* C 29 7.366 -12.262 -8.687
134 H4* C 29 H4* C 29 10.251 -11.704 -8.126
135 H3* C 29 H3* C 29 8.170 -13.417 -6.836
136 1H2* C 29 1H2* C 29 9.071 -12.940 -4.655
137 2HO* C 29 2HO* C 29 11.200 -12.619 -4.736
138 H1* C 29 H1* C 29 8.989 -10.225 -4.993
139 1H4 C 29 H41 C 29 2.537 -10.886 -5.160
140 2H4 C 29 H42 C 29 2.887 -11.805 -3.718
141 H5 C 29 H5 C 29 4.234 -10.173 -6.722
142 H6 C 29 H6 C 29 6.630 -10.094 -7.150
143 1H5* C 30 1H5* C 30 11.528 -15.933 -5.015
144 2H5* C 30 2H5* C 30 10.308 -14.678 -4.725
145 H4* C 30 H4* C 30 12.794 -15.325 -3.199
146 H3* C 30 H3* C 30 10.292 -16.022 -2.541
147 1H2* C 30 1H2* C 30 9.372 -13.780 -2.531
148 2HO* C 30 2HO* C 30 9.190 -14.806 -0.385
149 H1* C 30 H1* C 30 11.888 -12.877 -1.048
150 1H4 C 30 H41 C 30 8.641 -7.500 -3.029
151 2H4 C 30 H42 C 30 10.315 -7.050 -3.260
152 H5 C 30 H5 C 30 7.940 -9.768 -2.500
153 H6 C 30 H6 C 30 8.742 -11.975 -1.839
154 1H5* U 31 1H5* U 31 14.945 -17.528 -1.309
155 2H5* U 31 2H5* U 31 14.436 -15.945 -1.929
156 H4* U 31 H4* U 31 14.978 -18.316 -3.693
157 H3* U 31 H3* U 31 17.068 -17.217 -2.319
158 1H2* U 31 1H2* U 31 16.800 -14.977 -3.199
159 2HO* U 31 2HO* U 31 18.299 -14.781 -4.930
160 H1* U 31 H1* U 31 16.128 -16.316 -5.880
161 H3 U 31 H3 U 31 16.044 -12.323 -7.928
162 H5 U 31 H5 U 31 13.721 -11.685 -4.486
163 H6 U 31 H6 U 31 14.294 -13.912 -3.769
164 1H5* G 32 1H5* G 32 16.441 -20.669 -6.210
165 2H5* G 32 2H5* G 32 15.819 -19.059 -5.792
166 H4* G 32 H4* G 32 14.169 -20.530 -6.901
167 H3* G 32 H3* G 32 13.510 -18.735 -5.052
168 1H2* G 32 1H2* G 32 13.853 -20.152 -3.113
169 2HO* G 32 2HO* G 32 11.610 -21.078 -2.705
170 H1* G 32 H1* G 32 12.369 -22.400 -4.565
171 H8 G 32 H8 G 32 15.120 -21.414 -2.069
172 H1 G 32 H1 G 32 13.289 -27.577 -1.903
173 1H2 G 32 H21 G 32 11.384 -26.759 -4.687
174 2H2 G 32 H22 G 32 11.881 -27.989 -3.546
175 1H5* G 33 1H5* G 33 9.716 -16.582 -6.278
176 2H5* G 33 2H5* G 33 10.476 -17.689 -5.117
177 H4* G 33 H4* G 33 7.684 -17.592 -6.137
178 H3* G 33 H3* G 33 8.645 -16.937 -3.685
179 1H2* G 33 1H2* G 33 9.452 -19.144 -3.108
180 2HO* G 33 2HO* G 33 7.777 -20.132 -1.829
181 H1* G 33 H1* G 33 6.906 -20.248 -4.415
182 H8 G 33 H8 G 33 10.255 -21.310 -5.623
183 H1 G 33 H1 G 33 7.725 -25.337 -1.293
184 1H2 G 33 H21 G 33 5.414 -22.801 -0.760
185 2H2 G 33 H22 G 33 5.966 -24.408 -0.342
186 1H5* G 34 1H5* G 34 3.097 -15.041 -2.466
187 2H5* G 34 2H5* G 34 4.458 -15.066 -1.328
188 H4* G 34 H4* G 34 2.743 -17.481 -1.850
189 H3* G 34 H3* G 34 1.468 -15.366 -0.806
190 1H2* G 34 1H2* G 34 3.082 -14.924 0.954
191 2HO* G 34 2HO* G 34 1.528 -15.077 2.396
192 H1* G 34 H1* G 34 3.145 -17.937 1.485
193 H8 G 34 H8 G 34 6.026 -15.600 0.640
194 H1 G 34 H1 G 34 5.816 -17.532 6.770
195 1H2 G 34 H21 G 34 2.733 -18.875 5.904
196 2H2 G 34 H22 G 34 3.934 -18.616 7.150
197 1H5* A 35 1H5* A 35 -0.838 -16.777 1.686
198 2H5* A 35 2H5* A 35 -2.457 -16.090 1.464
199 H4* A 35 H4* A 35 -0.411 -14.947 2.854
200 H3* A 35 H3* A 35 -2.990 -14.269 2.625
201 1H2* A 35 1H2* A 35 -2.809 -13.275 0.409
202 2HO* A 35 2HO* A 35 -2.284 -11.236 2.334
203 H1* A 35 H1* A 35 -0.259 -11.890 1.393
204 H8 A 35 H8 A 35 -0.301 -14.184 -1.590
205 1H6 A 35 H61 A 35 0.002 -10.826 -5.095
206 2H6 A 35 H62 A 35 -0.118 -9.080 -5.097
207 H2 A 35 H2 A 35 -0.869 -7.820 -0.850
208 1H5* G 36 1H5* G 36 0.722 -12.562 6.409
209 2H5* G 36 2H5* G 36 0.725 -12.103 4.694
210 H4* G 36 H4* G 36 2.579 -13.961 6.156
211 H3* G 36 H3* G 36 2.962 -11.335 4.763
212 1H2* G 36 1H2* G 36 5.111 -12.057 3.974
213 2HO* G 36 2HO* G 36 4.831 -14.529 5.333
214 H1* G 36 H1* G 36 4.280 -14.563 3.123
215 H8 G 36 H8 G 36 1.403 -12.263 2.582
216 H1 G 36 H1 G 36 5.904 -11.841 -1.986
217 1H2 G 36 H21 G 36 7.782 -13.842 0.105
218 2H2 G 36 H22 G 36 7.639 -13.034 -1.443
219 1H5* C 37 1H5* C 37 6.010 -8.237 5.682
220 2H5* C 37 2H5* C 37 4.800 -8.751 4.488
221 H4* C 37 H4* C 37 7.697 -9.583 4.479
222 H3* C 37 H3* C 37 6.398 -7.249 3.118
223 1H2* C 37 1H2* C 37 7.677 -7.706 1.132
224 2HO* C 37 2HO* C 37 9.384 -9.106 1.114
225 H1* C 37 H1* C 37 7.160 -10.430 1.092
226 1H4 C 37 H41 C 37 1.369 -8.017 -0.835
227 2H4 C 37 H42 C 37 2.423 -7.637 -2.178
228 H5 C 37 H5 C 37 2.182 -8.870 1.284
229 H6 C 37 H6 C 37 4.164 -9.599 2.509
230 1H5* U 38 1H5* U 38 9.974 -6.852 1.548
231 2H5* U 38 2H5* U 38 10.662 -5.324 2.128
232 H4* U 38 H4* U 38 10.872 -5.355 -0.227
233 H3* U 38 H3* U 38 8.700 -3.478 0.692
234 1H2* U 38 1H2* U 38 8.346 -2.885 -1.600
235 2HO* U 38 2HO* U 38 10.609 -4.455 -2.320
236 H1* U 38 H1* U 38 8.619 -5.523 -2.599
237 H3 U 38 H3 U 38 4.311 -4.213 -3.339
238 H5 U 38 H5 U 38 4.406 -5.523 0.657
239 H6 U 38 H6 U 38 6.805 -5.653 0.480
240 1H5* C 39 1H5* C 39 10.125 1.033 -1.724
241 2H5* C 39 2H5* C 39 8.658 0.155 -1.248
242 H4* C 39 H4* C 39 10.199 -0.183 -3.819
243 H3* C 39 H3* C 39 7.704 1.375 -3.229
244 1H2* C 39 1H2* C 39 6.762 0.630 -5.308
245 2HO* C 39 2HO* C 39 8.029 0.137 -6.930
246 H1* C 39 H1* C 39 7.423 -2.037 -4.988
247 1H4 C 39 H41 C 39 2.495 -1.206 -0.685
248 2H4 C 39 H42 C 39 1.701 -1.288 -2.241
249 H5 C 39 H5 C 39 4.905 -1.134 -0.439
250 H6 C 39 H6 C 39 7.031 -1.109 -1.635
251 1H5* U 40 1H5* U 40 6.862 4.778 -7.049
252 2H5* U 40 2H5* U 40 6.142 4.424 -5.466
253 H4* U 40 H4* U 40 5.740 3.053 -8.091
254 H3* U 40 H3* U 40 3.931 4.382 -6.114
255 1H2* U 40 1H2* U 40 2.180 2.808 -6.598
256 2HO* U 40 2HO* U 40 2.290 1.339 -8.240
257 H1* U 40 H1* U 40 3.776 0.597 -6.291
258 H3 U 40 H3 U 40 1.256 1.590 -2.500
259 H5 U 40 H5 U 40 5.137 3.071 -1.871
260 H6 U 40 H6 U 40 5.617 2.592 -4.184
261 1H5* C 41 1H5* C 41 1.191 5.446 -10.889
262 2H5* C 41 2H5* C 41 1.613 5.781 -9.199
263 H4* C 41 H4* C 41 -0.517 3.995 -10.314
264 H3* C 41 H3* C 41 -0.519 6.317 -8.404
265 1H2* C 41 1H2* C 41 -2.383 5.329 -7.269
266 2HO* C 41 2HO* C 41 -2.677 3.066 -8.772
267 H1* C 41 H1* C 41 -1.388 2.698 -7.335
268 1H4 C 41 H41 C 41 1.789 5.318 -2.218
269 2H4 C 41 H42 C 41 0.224 4.852 -1.582
270 H5 C 41 H5 C 41 2.304 5.297 -4.590
271 H6 C 41 H6 C 41 1.452 4.748 -6.811
272 1H5* U 42 1H5* U 42 -4.488 5.612 -10.018
273 2H5* U 42 2H5* U 42 -5.493 7.071 -9.947
274 H4* U 42 H4* U 42 -6.205 4.954 -8.648
275 H3* U 42 H3* U 42 -6.315 7.746 -7.528
276 1H2* U 42 1H2* U 42 -7.221 6.811 -5.511
277 2HO* U 42 2HO* U 42 -7.283 4.269 -6.789
278 H1* U 42 H1* U 42 -5.454 4.618 -5.433
279 H3 U 42 H3 U 42 -4.765 7.741 -2.039
280 H5 U 42 H5 U 42 -2.008 8.544 -5.110
281 H6 U 42 H6 U 42 -3.244 7.032 -6.516
282 1H5* G 43 1H5* G 43 -9.903 5.940 -6.346
283 2H5* G 43 2H5* G 43 -11.215 7.084 -6.685
284 H4* G 43 H4* G 43 -11.219 6.333 -4.367
285 H3* G 43 H3* G 43 -10.757 9.261 -4.867
286 1H2* G 43 1H2* G 43 -10.626 9.601 -2.501
287 2HO* G 43 2HO* G 43 -12.268 8.403 -1.679
288 H1* G 43 H1* G 43 -9.154 7.240 -1.956
289 H8 G 43 H8 G 43 -7.554 8.711 -4.933
290 H1 G 43 H1 G 43 -6.084 11.856 0.479
291 1H2 G 43 H21 G 43 -8.734 10.085 1.853
292 2H2 G 43 H22 G 43 -7.461 11.261 2.092
293 1H5* G 44 1H5* G 44 -14.329 11.963 -2.560
294 2H5* G 44 2H5* G 44 -12.587 12.109 -2.871
295 H4* G 44 H4* G 44 -13.877 11.060 -0.354
296 H3* G 44 H3* G 44 -12.749 13.764 -0.992
297 1H2* G 44 1H2* G 44 -11.749 13.858 1.192
298 2HO* G 44 2HO* G 44 -12.962 11.364 1.826
299 H1* G 44 H1* G 44 -10.729 11.266 1.158
300 H8 G 44 H8 G 44 -10.172 12.022 -2.315
301 H1 G 44 H1 G 44 -6.361 15.584 1.447
302 1H2 G 44 H21 G 44 -8.501 14.614 4.000
303 2H2 G 44 H22 G 44 -7.085 15.524 3.526
304 1H5* C 45 1H5* C 45 -15.591 16.398 2.988
305 2H5* C 45 2H5* C 45 -14.505 17.229 1.860
306 H4* C 45 H4* C 45 -14.068 16.331 4.619
307 H3* C 45 H3* C 45 -13.086 18.597 2.919
308 1H2* C 45 1H2* C 45 -11.113 18.756 4.258
309 2HO* C 45 2HO* C 45 -11.997 18.482 6.307
310 H1* C 45 H1* C 45 -10.642 15.997 4.435
311 1H4 C 45 H41 C 45 -8.392 17.483 -1.566
312 2H4 C 45 H42 C 45 -7.176 18.139 -0.492
313 H5 C 45 H5 C 45 -10.496 16.579 -0.777
314 H6 C 45 H6 C 45 -11.864 16.137 1.195
315 1H5* C 46 1H5* C 46 -14.575 20.542 6.532
316 2H5* C 46 2H5* C 46 -15.288 22.153 6.323
317 H4* C 46 H4* C 46 -13.057 22.387 7.128
318 H3* C 46 H3* C 46 -13.385 23.246 4.265
319 1H2* C 46 1H2* C 46 -11.079 23.893 4.275
320 2HO* C 46 2HO* C 46 -9.915 24.135 6.149
321 H1* C 46 H1* C 46 -10.186 21.629 5.725
322 1H4 C 46 H41 C 46 -10.714 19.803 -0.614
323 2H4 C 46 H42 C 46 -9.014 20.099 -0.326
324 H5 C 46 H5 C 46 -12.423 20.208 1.055
325 H6 C 46 H6 C 46 -12.847 21.020 3.318
326 H3T C 46 H3T C 46 -14.420 24.433 5.802
327 1H ARG 47 1H ARG 47 -2.088 -5.616 3.974
328 2H ARG 47 3H ARG 47 -1.036 -4.585 3.134
329 3H ARG 47 2H ARG 47 -2.708 -4.292 3.110
330 HA ARG 47 HA ARG 47 -3.098 -6.320 1.883
331 1HB ARG 47 2HB ARG 47 -1.183 -4.251 0.865
332 2HB ARG 47 1HB ARG 47 -1.522 -5.654 -0.147
333 1HG ARG 47 2HG ARG 47 -3.930 -5.190 -0.025
334 2HG ARG 47 1HG ARG 47 -3.627 -3.818 1.040
335 1HD ARG 47 2HD ARG 47 -2.185 -3.894 -1.576
336 2HD ARG 47 1HD ARG 47 -3.901 -3.491 -1.592
337 HE ARG 47 HE ARG 47 -3.376 -1.585 -0.098
338 1HH1 ARG 47 1HH2 ARG 47 -1.135 -1.406 1.251
339 2HH1 ARG 47 2HH2 ARG 47 0.150 -0.919 0.197
340 1HH2 ARG 47 1HH1 ARG 47 -1.573 -1.726 -2.710
341 2HH2 ARG 47 2HH1 ARG 47 -0.101 -1.096 -2.051
No H/Q in entry = 341
Start of MODEL 20
1 1H5* G 16 1H5* G 16 4.145 20.625 -5.473
2 2H5* G 16 2H5* G 16 2.376 20.598 -5.395
3 H4* G 16 H4* G 16 4.283 22.080 -3.602
4 H3* G 16 H3* G 16 2.557 19.667 -3.167
5 1H2* G 16 1H2* G 16 2.051 20.431 -0.948
6 2HO* G 16 2HO* G 16 4.048 21.216 -0.291
7 H1* G 16 H1* G 16 1.552 23.075 -1.653
8 H8 G 16 H8 G 16 0.314 21.043 -4.509
9 H1 G 16 H1 G 16 -3.674 21.021 0.534
10 1H2 G 16 H21 G 16 -1.009 22.435 2.249
11 2H2 G 16 H22 G 16 -2.660 21.860 2.300
12 H5T G 16 H5T G 16 3.319 22.046 -6.992
13 1H5* G 17 1H5* G 17 4.549 17.386 1.129
14 2H5* G 17 2H5* G 17 3.009 17.249 0.259
15 H4* G 17 H4* G 17 3.744 19.066 2.532
16 H3* G 17 H3* G 17 1.741 16.859 2.215
17 1H2* G 17 1H2* G 17 0.201 18.062 3.620
18 2HO* G 17 2HO* G 17 0.818 19.921 4.731
19 H1* G 17 H1* G 17 0.503 20.497 2.338
20 H8 G 17 H8 G 17 0.898 18.595 -0.643
21 H1 G 17 H1 G 17 -5.039 17.802 1.691
22 1H2 G 17 H21 G 17 -3.730 19.112 4.624
23 2H2 G 17 H22 G 17 -5.124 18.464 3.788
24 1H5* C 18 1H5* C 18 1.010 17.460 5.824
25 2H5* C 18 2H5* C 18 1.413 16.071 6.851
26 H4* C 18 H4* C 18 -0.819 16.593 7.320
27 H3* C 18 H3* C 18 -0.633 14.167 5.549
28 1H2* C 18 1H2* C 18 -3.031 14.025 5.588
29 2HO* C 18 2HO* C 18 -3.422 14.543 7.752
30 H1* C 18 H1* C 18 -3.464 16.756 5.170
31 1H4 C 18 H41 C 18 -1.884 14.428 -0.797
32 2H4 C 18 H42 C 18 -3.585 14.060 -0.609
33 H5 C 18 H5 C 18 -0.526 15.332 0.994
34 H6 C 18 H6 C 18 -0.526 16.067 3.321
35 1H5* C 19 1H5* C 19 0.037 10.022 7.529
36 2H5* C 19 2H5* C 19 -0.205 11.324 6.349
37 H4* C 19 H4* C 19 -2.107 10.908 8.631
38 H3* C 19 H3* C 19 -2.035 9.274 6.114
39 1H2* C 19 1H2* C 19 -4.431 9.452 5.962
40 2HO* C 19 2HO* C 19 -5.578 9.692 7.724
41 H1* C 19 H1* C 19 -4.535 12.182 6.444
42 1H4 C 19 H41 C 19 -2.220 11.850 0.277
43 2H4 C 19 H42 C 19 -3.914 11.446 0.110
44 H5 C 19 H5 C 19 -1.135 12.124 2.427
45 H6 C 19 H6 C 19 -1.452 12.053 4.843
46 1H5* A 20 1H5* A 20 -5.090 7.692 8.260
47 2H5* A 20 2H5* A 20 -5.100 5.918 8.245
48 H4* A 20 H4* A 20 -7.180 6.927 7.400
49 H3* A 20 H3* A 20 -5.595 5.119 5.599
50 1H2* A 20 1H2* A 20 -7.232 5.446 3.877
51 2HO* A 20 2HO* A 20 -8.952 5.538 5.710
52 H1* A 20 H1* A 20 -7.488 8.211 4.245
53 H8 A 20 H8 A 20 -3.930 8.085 4.620
54 1H6 A 20 H61 A 20 -2.491 7.462 0.014
55 2H6 A 20 H62 A 20 -3.327 6.985 -1.448
56 H2 A 20 H2 A 20 -7.608 6.237 -0.321
57 1H5* G 21 1H5* G 21 -9.304 3.774 5.056
58 2H5* G 21 2H5* G 21 -9.416 2.003 5.085
59 H4* G 21 H4* G 21 -10.207 2.892 2.979
60 H3* G 21 H3* G 21 -7.713 1.217 2.854
61 1H2* G 21 1H2* G 21 -7.708 1.509 0.467
62 2HO* G 21 2HO* G 21 -9.804 1.376 -0.152
63 H1* G 21 H1* G 21 -8.263 4.252 0.540
64 H8 G 21 H8 G 21 -5.983 3.642 3.396
65 H1 G 21 H1 G 21 -2.955 3.654 -2.275
66 1H2 G 21 H21 G 21 -6.149 3.486 -3.619
67 2H2 G 21 H22 G 21 -4.426 3.552 -3.911
68 1H5* A 22 1H5* A 22 -9.934 -2.131 -1.105
69 2H5* A 22 2H5* A 22 -8.274 -1.927 -0.509
70 H4* A 22 H4* A 22 -9.768 -0.182 -2.459
71 H3* A 22 H3* A 22 -7.526 -2.138 -2.806
72 1H2* A 22 1H2* A 22 -6.451 -0.674 -4.349
73 2HO* A 22 2HO* A 22 -8.915 0.764 -4.369
74 H1* A 22 H1* A 22 -7.026 1.732 -2.994
75 H8 A 22 H8 A 22 -5.987 -0.150 -0.144
76 1H6 A 22 H61 A 22 -1.160 -0.058 -0.655
77 2H6 A 22 H62 A 22 -0.101 0.313 -1.998
78 H2 A 22 H2 A 22 -2.725 1.226 -5.523
79 1H5* U 23 1H5* U 23 -6.081 -3.102 -5.786
80 2H5* U 23 2H5* U 23 -5.958 -1.367 -6.132
81 H4* U 23 H4* U 23 -6.397 -1.706 -8.431
82 H3* U 23 H3* U 23 -7.904 -3.885 -7.976
83 1H2* U 23 1H2* U 23 -6.133 -5.361 -7.278
84 2HO* U 23 2HO* U 23 -6.202 -5.481 -10.126
85 H1* U 23 H1* U 23 -4.366 -4.222 -9.506
86 H3 U 23 H3 U 23 -0.605 -6.227 -8.182
87 H5 U 23 H5 U 23 -2.865 -6.128 -4.634
88 H6 U 23 H6 U 23 -4.610 -5.012 -5.867
89 1H5* U 25 1H5* U 25 -10.640 -1.114 -7.999
90 2H5* U 25 2H5* U 25 -10.976 -1.623 -9.665
91 H4* U 25 H4* U 25 -9.838 0.184 -10.584
92 H3* U 25 H3* U 25 -7.923 0.081 -8.646
93 1H2* U 25 1H2* U 25 -9.254 1.184 -6.945
94 2HO* U 25 2HO* U 25 -7.324 2.507 -7.656
95 H1* U 25 H1* U 25 -10.242 2.979 -9.230
96 H3 U 25 H3 U 25 -13.248 5.383 -6.972
97 H5 U 25 H5 U 25 -12.699 2.048 -4.471
98 H6 U 25 H6 U 25 -11.168 1.164 -6.107
99 1H5* G 26 1H5* G 26 -5.687 -1.860 -11.556
100 2H5* G 26 2H5* G 26 -5.322 -1.205 -9.950
101 H4* G 26 H4* G 26 -4.131 -0.200 -12.525
102 H3* G 26 H3* G 26 -3.105 -2.339 -10.694
103 1H2* G 26 1H2* G 26 -0.883 -1.435 -10.898
104 2HO* G 26 2HO* G 26 -1.968 0.395 -12.804
105 H1* G 26 H1* G 26 -1.610 1.194 -10.466
106 H8 G 26 H8 G 26 -4.043 -0.470 -8.319
107 H1 G 26 H1 G 26 1.903 -0.738 -5.913
108 1H2 G 26 H21 G 26 2.901 0.183 -9.108
109 2H2 G 26 H22 G 26 3.376 -0.237 -7.477
110 1H5* A 27 1H5* A 27 -0.068 -5.328 -12.697
111 2H5* A 27 2H5* A 27 -0.269 -5.387 -10.936
112 H4* A 27 H4* A 27 1.747 -3.961 -12.595
113 H3* A 27 H3* A 27 1.853 -5.718 -10.167
114 1H2* A 27 1H2* A 27 3.818 -4.541 -9.419
115 2HO* A 27 2HO* A 27 3.684 -3.048 -11.849
116 H1* A 27 H1* A 27 2.769 -2.014 -9.790
117 H8 A 27 H8 A 27 -0.374 -3.413 -8.887
118 1H6 A 27 H61 A 27 0.156 -4.148 -4.106
119 2H6 A 27 H62 A 27 1.544 -4.156 -3.041
120 H2 A 27 H2 A 27 5.144 -3.281 -5.578
121 1H5* G 28 1H5* G 28 5.644 -5.476 -11.222
122 2H5* G 28 2H5* G 28 6.402 -7.065 -11.443
123 H4* G 28 H4* G 28 7.684 -5.692 -9.920
124 H3* G 28 H3* G 28 6.416 -8.154 -8.750
125 1H2* G 28 1H2* G 28 7.393 -7.600 -6.632
126 2HO* G 28 2HO* G 28 8.859 -5.617 -8.073
127 H1* G 28 H1* G 28 6.834 -4.843 -6.778
128 H8 G 28 H8 G 28 3.776 -6.387 -8.092
129 H1 G 28 H1 G 28 4.308 -7.061 -1.720
130 1H2 G 28 H21 G 28 7.597 -6.078 -2.207
131 2H2 G 28 H22 G 28 6.354 -6.570 -1.077
132 1H5* C 29 1H5* C 29 10.256 -11.237 -7.231
133 2H5* C 29 2H5* C 29 8.646 -11.022 -6.515
134 H4* C 29 H4* C 29 11.268 -9.852 -5.623
135 H3* C 29 H3* C 29 9.426 -11.884 -4.415
136 1H2* C 29 1H2* C 29 9.902 -10.993 -2.224
137 2HO* C 29 2HO* C 29 11.777 -9.284 -3.532
138 H1* C 29 H1* C 29 9.523 -8.340 -2.929
139 1H4 C 29 H41 C 29 3.243 -10.020 -3.021
140 2H4 C 29 H42 C 29 3.696 -10.593 -1.432
141 H5 C 29 H5 C 29 4.860 -9.361 -4.700
142 H6 C 29 H6 C 29 7.227 -8.973 -5.131
143 1H5* C 30 1H5* C 30 13.490 -11.201 -2.473
144 2H5* C 30 2H5* C 30 14.062 -12.793 -1.940
145 H4* C 30 H4* C 30 14.312 -11.855 0.044
146 H3* C 30 H3* C 30 11.908 -13.053 0.239
147 1H2* C 30 1H2* C 30 10.583 -11.107 -0.346
148 2HO* C 30 2HO* C 30 10.006 -11.813 1.811
149 H1* C 30 H1* C 30 12.462 -9.466 1.427
150 1H4 C 30 H41 C 30 8.616 -5.238 -1.798
151 2H4 C 30 H42 C 30 10.196 -4.567 -2.134
152 H5 C 30 H5 C 30 8.300 -7.418 -0.764
153 H6 C 30 H6 C 30 9.449 -9.289 0.294
154 1H5* U 31 1H5* U 31 9.594 -15.217 3.054
155 2H5* U 31 2H5* U 31 11.195 -15.861 2.643
156 H4* U 31 H4* U 31 8.779 -15.492 0.943
157 H3* U 31 H3* U 31 9.784 -17.788 1.906
158 1H2* U 31 1H2* U 31 11.981 -17.597 0.908
159 2HO* U 31 2HO* U 31 10.236 -18.889 -0.926
160 H1* U 31 H1* U 31 10.637 -16.620 -1.665
161 H3 U 31 H3 U 31 14.680 -16.452 -3.615
162 H5 U 31 H5 U 31 15.276 -14.436 0.028
163 H6 U 31 H6 U 31 13.027 -15.041 0.644
164 1H5* G 32 1H5* G 32 9.022 -19.104 3.679
165 2H5* G 32 2H5* G 32 8.689 -20.604 2.791
166 H4* G 32 H4* G 32 6.538 -20.806 3.773
167 H3* G 32 H3* G 32 6.270 -18.131 4.044
168 1H2* G 32 1H2* G 32 7.885 -17.852 5.823
169 2HO* G 32 2HO* G 32 5.478 -18.618 7.153
170 H1* G 32 H1* G 32 6.793 -20.424 7.082
171 H8 G 32 H8 G 32 10.370 -19.793 5.993
172 H1 G 32 H1 G 32 9.397 -19.466 12.343
173 1H2 G 32 H21 G 32 6.030 -19.639 11.516
174 2H2 G 32 H22 G 32 7.236 -19.521 12.777
175 1H5* G 33 1H5* G 33 1.779 -22.026 3.140
176 2H5* G 33 2H5* G 33 1.514 -20.273 3.107
177 H4* G 33 H4* G 33 0.048 -21.623 4.651
178 H3* G 33 H3* G 33 0.764 -19.045 4.972
179 1H2* G 33 1H2* G 33 2.715 -19.434 6.344
180 2HO* G 33 2HO* G 33 2.064 -19.083 8.512
181 H1* G 33 H1* G 33 1.137 -21.595 7.831
182 H8 G 33 H8 G 33 4.348 -22.191 5.931
183 H1 G 33 H1 G 33 5.079 -21.736 12.304
184 1H2 G 33 H21 G 33 1.771 -20.682 12.292
185 2H2 G 33 H22 G 33 3.204 -21.036 13.230
186 1H5* G 34 1H5* G 34 -0.460 -17.420 7.228
187 2H5* G 34 2H5* G 34 -1.831 -16.360 6.845
188 H4* G 34 H4* G 34 -0.371 -15.192 5.202
189 H3* G 34 H3* G 34 1.462 -17.182 5.344
190 1H2* G 34 1H2* G 34 2.114 -16.813 7.641
191 2HO* G 34 2HO* G 34 3.658 -15.045 6.023
192 H1* G 34 H1* G 34 1.959 -13.806 7.074
193 H8 G 34 H8 G 34 3.506 -15.721 9.412
194 H1 G 34 H1 G 34 -0.895 -12.201 12.510
195 1H2 G 34 H21 G 34 -2.290 -11.746 9.364
196 2H2 G 34 H22 G 34 -2.373 -11.411 11.079
197 1H5* A 35 1H5* A 35 -0.324 -15.477 1.273
198 2H5* A 35 2H5* A 35 0.620 -14.186 0.506
199 H4* A 35 H4* A 35 -0.809 -12.562 1.120
200 H3* A 35 H3* A 35 -1.236 -14.028 3.694
201 1H2* A 35 1H2* A 35 -3.443 -13.100 3.898
202 2HO* A 35 2HO* A 35 -2.722 -11.495 1.646
203 H1* A 35 H1* A 35 -4.233 -13.613 1.300
204 H8 A 35 H8 A 35 -1.769 -16.192 2.682
205 1H6 A 35 H61 A 35 -5.029 -19.418 4.300
206 2H6 A 35 H62 A 35 -6.772 -19.392 4.445
207 H2 A 35 H2 A 35 -8.146 -15.397 2.915
208 1H5* G 36 1H5* G 36 0.782 -11.988 7.505
209 2H5* G 36 2H5* G 36 0.467 -10.272 7.179
210 H4* G 36 H4* G 36 2.722 -10.646 8.008
211 H3* G 36 H3* G 36 2.444 -9.583 5.214
212 1H2* G 36 1H2* G 36 4.839 -9.469 5.039
213 2HO* G 36 2HO* G 36 5.725 -8.954 6.939
214 H1* G 36 H1* G 36 5.237 -12.044 5.982
215 H8 G 36 H8 G 36 2.210 -12.845 4.300
216 H1 G 36 H1 G 36 6.709 -11.073 0.062
217 1H2 G 36 H21 G 36 8.356 -9.776 2.796
218 2H2 G 36 H22 G 36 8.334 -10.050 1.066
219 1H5* C 37 1H5* C 37 4.962 -5.284 7.347
220 2H5* C 37 2H5* C 37 3.997 -6.183 6.160
221 H4* C 37 H4* C 37 7.000 -6.278 6.431
222 H3* C 37 H3* C 37 5.268 -4.623 4.633
223 1H2* C 37 1H2* C 37 6.714 -5.058 2.790
224 2HO* C 37 2HO* C 37 8.680 -4.738 3.966
225 H1* C 37 H1* C 37 7.233 -7.767 3.407
226 1H4 C 37 H41 C 37 1.557 -8.065 0.109
227 2H4 C 37 H42 C 37 2.730 -7.705 -1.137
228 H5 C 37 H5 C 37 2.099 -8.056 2.472
229 H6 C 37 H6 C 37 3.864 -7.683 4.112
230 1H5* U 38 1H5* U 38 6.645 -0.522 3.101
231 2H5* U 38 2H5* U 38 5.576 -1.759 2.412
232 H4* U 38 H4* U 38 8.373 -1.038 1.583
233 H3* U 38 H3* U 38 5.696 -0.729 0.278
234 1H2* U 38 1H2* U 38 6.680 -1.184 -1.877
235 2HO* U 38 2HO* U 38 8.713 -0.405 -1.915
236 H1* U 38 H1* U 38 7.883 -3.502 -1.052
237 H3 U 38 H3 U 38 3.727 -4.190 -3.074
238 H5 U 38 H5 U 38 3.198 -4.469 1.088
239 H6 U 38 H6 U 38 5.415 -3.567 1.355
240 1H5* C 39 1H5* C 39 8.270 3.373 -2.204
241 2H5* C 39 2H5* C 39 6.887 2.372 -1.716
242 H4* C 39 H4* C 39 8.685 1.996 -4.106
243 H3* C 39 H3* C 39 5.854 2.960 -3.855
244 1H2* C 39 1H2* C 39 5.279 1.762 -5.855
245 2HO* C 39 2HO* C 39 7.276 2.244 -6.972
246 H1* C 39 H1* C 39 6.577 -0.598 -5.161
247 1H4 C 39 H41 C 39 1.217 -0.802 -1.375
248 2H4 C 39 H42 C 39 0.670 -1.328 -2.950
249 H5 C 39 H5 C 39 3.416 0.137 -0.990
250 H6 C 39 H6 C 39 5.567 0.662 -2.017
251 1H5* U 40 1H5* U 40 6.426 4.777 -7.403
252 2H5* U 40 2H5* U 40 5.574 6.330 -7.506
253 H4* U 40 H4* U 40 4.533 4.471 -8.791
254 H3* U 40 H3* U 40 2.928 5.937 -6.713
255 1H2* U 40 1H2* U 40 1.059 4.542 -7.237
256 2HO* U 40 2HO* U 40 0.965 3.313 -9.096
257 H1* U 40 H1* U 40 2.555 2.158 -7.540
258 H3 U 40 H3 U 40 -0.309 1.774 -3.954
259 H5 U 40 H5 U 40 3.288 3.347 -2.459
260 H6 U 40 H6 U 40 4.007 3.672 -4.734
261 1H5* C 41 1H5* C 41 -0.955 7.831 -10.153
262 2H5* C 41 2H5* C 41 -0.990 7.843 -8.379
263 H4* C 41 H4* C 41 -2.223 5.990 -10.306
264 H3* C 41 H3* C 41 -2.963 7.132 -7.637
265 1H2* C 41 1H2* C 41 -4.364 5.235 -7.183
266 2HO* C 41 2HO* C 41 -5.299 4.439 -8.936
267 H1* C 41 H1* C 41 -2.453 3.371 -7.868
268 1H4 C 41 H41 C 41 0.025 5.682 -2.244
269 2H4 C 41 H42 C 41 -1.334 4.704 -1.735
270 H5 C 41 H5 C 41 0.453 6.235 -4.567
271 H6 C 41 H6 C 41 -0.315 5.933 -6.862
272 1H5* U 42 1H5* U 42 -7.965 7.123 -9.906
273 2H5* U 42 2H5* U 42 -6.733 7.631 -8.734
274 H4* U 42 H4* U 42 -8.495 5.192 -8.648
275 H3* U 42 H3* U 42 -8.405 7.697 -7.000
276 1H2* U 42 1H2* U 42 -8.913 6.420 -5.035
277 2HO* U 42 2HO* U 42 -9.981 4.586 -5.154
278 H1* U 42 H1* U 42 -7.139 4.333 -5.570
279 H3 U 42 H3 U 42 -5.555 6.945 -2.121
280 H5 U 42 H5 U 42 -3.873 8.467 -5.658
281 H6 U 42 H6 U 42 -5.413 7.091 -6.896
282 1H5* G 43 1H5* G 43 -11.473 5.964 -5.143
283 2H5* G 43 2H5* G 43 -12.853 7.076 -5.226
284 H4* G 43 H4* G 43 -12.451 6.547 -2.945
285 H3* G 43 H3* G 43 -11.683 9.361 -3.672
286 1H2* G 43 1H2* G 43 -10.988 9.721 -1.421
287 2HO* G 43 2HO* G 43 -12.145 8.842 0.108
288 H1* G 43 H1* G 43 -9.890 7.121 -1.028
289 H8 G 43 H8 G 43 -8.682 8.443 -4.286
290 H1 G 43 H1 G 43 -5.511 10.832 0.773
291 1H2 G 43 H21 G 43 -8.096 9.467 2.641
292 2H2 G 43 H22 G 43 -6.597 10.370 2.632
293 1H5* G 44 1H5* G 44 -14.320 12.753 -2.046
294 2H5* G 44 2H5* G 44 -12.633 13.289 -2.163
295 H4* G 44 H4* G 44 -14.085 11.986 0.057
296 H3* G 44 H3* G 44 -12.054 14.178 -0.169
297 1H2* G 44 1H2* G 44 -11.248 13.652 2.040
298 2HO* G 44 2HO* G 44 -13.537 13.042 2.710
299 H1* G 44 H1* G 44 -11.033 10.937 1.605
300 H8 G 44 H8 G 44 -10.270 11.842 -1.774
301 H1 G 44 H1 G 44 -5.634 13.869 2.188
302 1H2 G 44 H21 G 44 -7.960 13.308 4.698
303 2H2 G 44 H22 G 44 -6.348 13.837 4.269
304 1H5* C 45 1H5* C 45 -12.824 14.747 3.486
305 2H5* C 45 2H5* C 45 -13.587 16.327 3.747
306 H4* C 45 H4* C 45 -11.756 16.196 5.221
307 H3* C 45 H3* C 45 -11.209 18.013 2.890
308 1H2* C 45 1H2* C 45 -9.036 18.461 3.809
309 2HO* C 45 2HO* C 45 -9.915 16.999 6.100
310 H1* C 45 H1* C 45 -8.462 15.796 4.462
311 1H4 C 45 H41 C 45 -7.366 16.100 -2.031
312 2H4 C 45 H42 C 45 -5.902 16.720 -1.303
313 H5 C 45 H5 C 45 -9.362 15.592 -0.753
314 H6 C 45 H6 C 45 -10.341 15.551 1.479
315 1H5* C 46 1H5* C 46 -9.933 20.148 6.216
316 2H5* C 46 2H5* C 46 -10.680 21.758 6.205
317 H4* C 46 H4* C 46 -8.359 22.061 6.487
318 H3* C 46 H3* C 46 -9.265 22.800 3.719
319 1H2* C 46 1H2* C 46 -7.008 23.398 3.194
320 2HO* C 46 2HO* C 46 -5.482 23.768 4.742
321 H1* C 46 H1* C 46 -5.819 21.211 4.538
322 1H4 C 46 H41 C 46 -7.672 18.980 -1.405
323 2H4 C 46 H42 C 46 -5.976 19.389 -1.543
324 H5 C 46 H5 C 46 -8.978 19.423 0.594
325 H6 C 46 H6 C 46 -8.910 20.360 2.850
326 H3T C 46 H3T C 46 -9.945 24.130 5.260
327 1H ARG 47 2H ARG 47 -2.669 -6.589 3.006
328 2H ARG 47 1H ARG 47 -1.818 -5.120 2.938
329 3H ARG 47 3H ARG 47 -3.384 -5.224 2.290
330 HA ARG 47 HA ARG 47 -2.622 -6.766 0.598
331 1HB ARG 47 2HB ARG 47 -1.470 -4.037 0.931
332 2HB ARG 47 1HB ARG 47 -0.786 -5.038 -0.350
333 1HG ARG 47 2HG ARG 47 -3.236 -5.503 -1.035
334 2HG ARG 47 1HG ARG 47 -3.645 -4.125 -0.009
335 1HD ARG 47 2HD ARG 47 -2.473 -2.610 -1.359
336 2HD ARG 47 1HD ARG 47 -1.474 -3.875 -2.078
337 HE ARG 47 HE ARG 47 -4.189 -4.372 -2.784
338 1HH1 ARG 47 1HH2 ARG 47 -1.538 -3.903 -4.438
339 2HH1 ARG 47 2HH2 ARG 47 -2.111 -2.688 -5.529
340 1HH2 ARG 47 1HH1 ARG 47 -4.971 -2.003 -3.680
341 2HH2 ARG 47 2HH1 ARG 47 -4.049 -1.592 -5.088
No H/Q in entry = 341
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