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 |
|
|
1014 |
149d   |
cing | 1-original | 8 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name
Start of MODEL 1
Raw file had 247 H/Q atoms
Start of MODEL 1
1 1H5* C 1 1H5* C 1 -9.023 11.524 9.392
2 2H5* C 1 2H5* C 1 -7.324 11.030 9.359
3 H4* C 1 H4* C 1 -9.199 11.094 6.917
4 H3* C 1 H3* C 1 -9.159 9.014 8.865
5 1H2* C 1 1H2* C 1 -7.043 8.139 8.517
6 2H2* C 1 2H2* C 1 -7.721 7.365 7.141
7 H1* C 1 H1* C 1 -7.071 8.836 5.609
8 1H4 C 1 1H4 C 1 -0.955 9.729 5.716
9 2H4 C 1 2H4 C 1 -0.799 9.466 7.469
10 H5 C 1 H5 C 1 -2.734 9.171 8.791
11 H6 C 1 H6 C 1 -5.233 9.016 8.758
12 H5T C 1 H5T C 1 -7.732 13.326 9.170
13 1H5* C 2 1H5* C 2 -11.231 7.860 4.550
14 2H5* C 2 2H5* C 2 -11.651 6.183 4.239
15 H4* C 2 H4* C 2 -10.207 7.716 2.548
16 H3* C 2 H3* C 2 -10.512 4.858 2.616
17 1H2* C 2 1H2* C 2 -8.229 4.473 3.348
18 2H2* C 2 2H2* C 2 -7.932 4.684 1.584
19 H1* C 2 H1* C 2 -7.387 6.975 1.909
20 1H4 C 2 1H4 C 2 -2.076 6.482 5.297
21 2H4 C 2 2H4 C 2 -3.074 6.157 6.704
22 H5 C 2 H5 C 2 -5.261 5.758 6.724
23 H6 C 2 H6 C 2 -7.401 5.697 5.324
24 1H5* T 3 1H5* T 3 -8.038 5.715 -1.697
25 2H5* T 3 2H5* T 3 -8.809 4.460 -2.685
26 H4* T 3 H4* T 3 -6.296 4.351 -2.691
27 H3* T 3 H3* T 3 -7.925 2.000 -1.849
28 1H2* T 3 1H2* T 3 -6.226 1.221 -0.388
29 2H2* T 3 2H2* T 3 -5.123 1.207 -1.747
30 H1* T 3 H1* T 3 -4.363 3.383 -1.311
31 H3 T 3 H3 T 3 -1.773 3.198 2.204
32 1H5M T 3 1H5M T 3 -5.748 2.847 5.025
33 2H5M T 3 2H5M T 3 -5.551 1.137 4.622
34 3H5M T 3 3H5M T 3 -6.888 2.063 3.923
35 H6 T 3 H6 T 3 -6.475 2.401 1.570
36 1H5* A 4 1H5* A 4 -4.185 2.089 -3.887
37 2H5* A 4 2H5* A 4 -3.986 1.056 -5.339
38 H4* A 4 H4* A 4 -1.804 1.310 -4.295
39 H3* A 4 H3* A 4 -3.055 -1.417 -3.962
40 1H2* A 4 1H2* A 4 -1.823 -1.816 -2.011
41 2H2* A 4 2H2* A 4 -0.304 -1.387 -2.848
42 H1* A 4 H1* A 4 -0.360 0.799 -2.150
43 H8 A 4 H8 A 4 -3.529 -0.261 -0.263
44 1H6 A 4 1H6 A 4 0.053 -0.202 4.899
45 2H6 A 4 2H6 A 4 -1.551 -0.479 4.256
46 H2 A 4 H2 A 4 2.722 0.285 1.377
47 1H5* T 5 1H5* T 5 1.149 -0.810 -4.379
48 2H5* T 5 2H5* T 5 1.895 -1.642 -5.712
49 H4* T 5 H4* T 5 3.490 -1.598 -3.870
50 H3* T 5 H3* T 5 2.322 -4.228 -4.666
51 1H2* T 5 1H2* T 5 2.174 -5.054 -2.598
52 2H2* T 5 2H2* T 5 3.902 -4.882 -2.300
53 H1* T 5 H1* T 5 3.654 -2.905 -1.219
54 H3 T 5 H3 T 5 1.407 -3.563 2.580
55 1H5M T 5 1H5M T 5 -2.579 -3.408 -0.680
56 2H5M T 5 2H5M T 5 -2.506 -4.907 0.249
57 3H5M T 5 3H5M T 5 -1.998 -4.905 -1.423
58 H6 T 5 H6 T 5 0.191 -3.809 -2.077
59 1H5* T 6 1H5* T 6 6.276 -4.532 -2.923
60 2H5* T 6 2H5* T 6 7.361 -5.486 -3.859
61 H4* T 6 H4* T 6 7.600 -6.373 -1.631
62 H3* T 6 H3* T 6 5.655 -8.091 -3.248
63 1H2* T 6 1H2* T 6 4.824 -9.053 -1.409
64 2H2* T 6 2H2* T 6 6.355 -9.249 -0.619
65 H1* T 6 H1* T 6 6.130 -7.260 0.530
66 H3 T 6 H3 T 6 2.433 -6.918 3.043
67 1H5M T 6 1H5M T 6 0.274 -8.281 -1.357
68 2H5M T 6 2H5M T 6 0.818 -6.798 -2.154
69 3H5M T 6 3H5M T 6 -0.315 -6.714 -0.803
70 H6 T 6 H6 T 6 3.263 -7.255 -1.689
71 1H5* C 7 1H5* C 7 9.001 -10.028 -0.868
72 2H5* C 7 2H5* C 7 9.478 -11.666 -1.279
73 H4* C 7 H4* C 7 9.111 -11.448 1.154
74 H3* C 7 H3* C 7 6.975 -13.130 -0.175
75 1H2* C 7 1H2* C 7 5.977 -13.463 1.963
76 2H2* C 7 2H2* C 7 7.462 -13.111 2.823
77 H1* C 7 H1* C 7 6.895 -10.939 3.060
78 1H4 C 7 1H4 C 7 0.730 -10.117 2.617
79 2H4 C 7 2H4 C 7 0.651 -10.473 0.870
80 H5 C 7 H5 C 7 2.674 -10.708 -0.339
81 H6 C 7 H6 C 7 5.124 -11.161 -0.134
82 H3T C 7 H3T C 7 9.214 -13.680 1.483
83 1H5* G 8 1H5* G 8 -4.084 -10.955 11.391
84 2H5* G 8 2H5* G 8 -3.774 -12.645 11.727
85 H4* G 8 H4* G 8 -1.496 -12.151 12.516
86 H3* G 8 H3* G 8 -2.397 -9.313 12.561
87 1H2* G 8 1H2* G 8 -1.342 -8.779 10.610
88 2H2* G 8 2H2* G 8 0.146 -8.931 11.446
89 H1* G 8 H1* G 8 0.390 -11.124 10.452
90 H8 G 8 H8 G 8 -2.688 -9.604 8.659
91 H1 G 8 H1 G 8 2.350 -10.512 4.812
92 1H2 G 8 1H2 G 8 4.016 -11.201 5.859
93 2H2 G 8 2H2 G 8 3.965 -11.596 7.562
94 H5T G 8 H5T G 8 -3.780 -10.521 13.574
95 1H5* A 9 1H5* A 9 1.782 -9.558 12.847
96 2H5* A 9 2H5* A 9 2.552 -8.638 14.131
97 H4* A 9 H4* A 9 3.874 -8.274 12.213
98 H3* A 9 H3* A 9 2.721 -6.144 13.246
99 1H2* A 9 1H2* A 9 1.892 -5.256 11.245
100 2H2* A 9 2H2* A 9 3.586 -4.953 10.769
101 H1* A 9 H1* A 9 3.716 -7.145 9.595
102 H8 A 9 H8 A 9 -0.122 -6.353 9.929
103 1H6 A 9 1H6 A 9 0.025 -6.609 3.639
104 2H6 A 9 2H6 A 9 -0.943 -5.954 4.916
105 H2 A 9 H2 A 9 4.062 -7.236 5.057
106 1H5* A 10 1H5* A 10 6.435 -5.901 10.886
107 2H5* A 10 2H5* A 10 8.011 -5.153 11.080
108 H4* A 10 H4* A 10 7.364 -4.012 9.152
109 H3* A 10 H3* A 10 6.204 -2.221 11.256
110 1H2* A 10 1H2* A 10 4.723 -1.473 9.706
111 2H2* A 10 2H2* A 10 5.839 -1.069 8.709
112 H1* A 10 H1* A 10 5.867 -3.349 7.588
113 H8 A 10 H8 A 10 2.653 -2.834 9.646
114 1H6 A 10 1H6 A 10 -0.251 -3.426 4.059
115 2H6 A 10 2H6 A 10 -0.596 -2.832 5.634
116 H2 A 10 H2 A 10 4.000 -3.597 3.384
117 1H5* T 11 1H5* T 11 8.662 -1.358 7.663
118 2H5* T 11 2H5* T 11 9.800 -0.042 7.906
119 H4* T 11 H4* T 11 9.173 -0.451 5.515
120 H3* T 11 H3* T 11 9.060 2.191 6.583
121 1H2* T 11 1H2* T 11 6.766 2.590 6.047
122 2H2* T 11 2H2* T 11 7.280 2.674 4.411
123 H1* T 11 H1* T 11 6.755 0.396 3.922
124 H3 T 11 H3 T 11 2.337 0.135 4.011
125 1H5M T 11 1H5M T 11 3.810 1.402 9.100
126 2H5M T 11 2H5M T 11 3.092 -0.233 8.999
127 3H5M T 11 3H5M T 11 2.130 1.181 8.597
128 H6 T 11 H6 T 11 5.703 0.984 7.333
129 1H5* A 12 1H5* A 12 8.543 1.928 2.204
130 2H5* A 12 2H5* A 12 9.469 3.085 1.277
131 H4* A 12 H4* A 12 7.489 2.664 0.361
132 H3* A 12 H3* A 12 7.768 5.476 1.412
133 1H2* A 12 1H2* A 12 5.513 5.911 1.827
134 2H2* A 12 2H2* A 12 5.129 5.635 0.168
135 H1* A 12 H1* A 12 4.563 3.294 0.655
136 H8 A 12 H8 A 12 5.150 4.213 4.215
137 1H6 A 12 1H6 A 12 -1.269 3.851 4.406
138 2H6 A 12 2H6 A 12 -0.023 4.084 5.494
139 H2 A 12 H2 A 12 0.144 3.489 0.301
140 1H5* G 13 1H5* G 13 5.506 5.631 -2.256
141 2H5* G 13 2H5* G 13 5.931 6.960 -3.367
142 H4* G 13 H4* G 13 3.576 6.712 -3.221
143 H3* G 13 H3* G 13 4.658 9.230 -2.069
144 1H2* G 13 1H2* G 13 3.098 9.303 -0.403
145 2H2* G 13 2H2* G 13 1.868 9.442 -1.606
146 H1* G 13 H1* G 13 1.427 7.031 -1.460
147 H8 G 13 H8 G 13 3.802 7.762 1.459
148 H1 G 13 H1 G 13 -2.420 6.731 2.864
149 1H2 G 13 1H2 G 13 -3.540 6.686 1.113
150 2H2 G 13 2H2 G 13 -2.746 6.571 -0.418
151 1H5* G 14 1H5* G 14 0.993 9.306 -5.049
152 2H5* G 14 2H5* G 14 0.500 10.599 -6.131
153 H4* G 14 H4* G 14 -1.187 10.483 -4.509
154 H3* G 14 H3* G 14 0.599 12.883 -4.093
155 1H2* G 14 1H2* G 14 0.003 13.088 -1.900
156 2H2* G 14 2H2* G 14 -1.694 13.076 -2.270
157 H1* G 14 H1* G 14 -1.910 10.797 -2.044
158 H8 G 14 H8 G 14 1.613 11.520 -0.579
159 H1 G 14 H1 G 14 -2.785 9.681 3.709
160 1H2 G 14 1H2 G 14 -4.721 9.540 2.756
161 2H2 G 14 2H2 G 14 -4.859 9.620 0.993
162 H3T G 14 H3T G 14 -2.181 12.494 -4.545
163 1H5* C 15 1H5* NPC 15 -10.396 -10.151 2.528
164 2H5* C 15 2H5* NPC 15 -10.730 -8.400 2.594
165 H4* C 15 H4* NPC 15 -10.070 -9.621 4.815
166 H3* C 15 H3* NPC 15 -9.453 -6.934 3.942
167 1H2* C 15 1H2* NPC 15 -7.154 -7.064 4.476
168 2H2* C 15 2H2* NPC 15 -7.646 -7.283 6.197
169 H1* C 15 H1* NPC 15 -7.307 -9.534 6.132
170 H3 C 15 H3 NPC 15 -2.830 -9.653 5.412
171 1H4 C 15 1H4 NPC 15 -1.333 -9.516 3.584
172 2H4 C 15 2H4 NPC 15 -2.053 -8.839 2.174
173 H5 C 15 H5 NPC 15 -4.232 -8.677 1.687
174 H6 C 15 H6 NPC 15 -6.554 -8.593 2.642
175 H5T C 15 H5T NPC 15 -8.318 -9.667 1.783
176 1H5* T 16 1H5* T 16 -9.175 -7.703 8.526
177 2H5* T 16 2H5* T 16 -10.144 -6.424 9.316
178 H4* T 16 H4* T 16 -8.147 -7.103 10.659
179 H3* T 16 H3* T 16 -8.749 -4.378 10.013
180 1H2* T 16 1H2* T 16 -6.878 -3.876 8.942
181 2H2* T 16 2H2* T 16 -6.040 -3.817 10.482
182 H1* T 16 H1* T 16 -5.274 -5.976 10.372
183 H3 T 16 H3 T 16 -1.896 -5.734 7.370
184 1H5M T 16 1H5M T 16 -6.498 -5.015 4.571
185 2H5M T 16 2H5M T 16 -4.904 -4.941 3.823
186 3H5M T 16 3H5M T 16 -5.574 -3.507 4.617
187 H6 T 16 H6 T 16 -6.670 -5.028 7.105
188 1H5* T 17 1H5* T 17 -5.420 -3.150 12.297
189 2H5* T 17 2H5* T 17 -4.571 -4.680 11.910
190 H4* T 17 H4* T 17 -3.338 -4.359 14.167
191 H3* T 17 H3* T 17 -4.798 -2.193 14.771
192 1H2* T 17 1H2* T 17 -4.657 -1.267 12.502
193 2H2* T 17 2H2* T 17 -3.504 -0.243 13.396
194 H1* T 17 H1* T 17 -1.595 -1.569 12.619
195 H3 T 17 H3 T 17 -0.225 -2.513 8.463
196 1H5M T 17 1H5M T 17 -4.971 -0.520 7.659
197 2H5M T 17 2H5M T 17 -5.621 -2.035 8.232
198 3H5M T 17 3H5M T 17 -4.654 -2.012 6.773
199 H6 T 17 H6 T 17 -4.578 -1.463 10.341
200 1H5* G 18 1H5* G 18 -0.130 -1.315 15.669
201 2H5* G 18 2H5* G 18 0.186 0.022 16.790
202 H4* G 18 H4* G 18 1.807 0.064 14.814
203 H3* G 18 H3* G 18 0.052 2.389 15.106
204 1H2* G 18 1H2* G 18 0.907 3.177 12.805
205 2H2* G 18 2H2* G 18 2.322 2.171 13.054
206 H1* G 18 H1* G 18 1.153 0.611 11.641
207 H8 G 18 H8 G 18 -1.740 2.070 13.766
208 H1 G 18 H1 G 18 -2.703 1.791 7.358
209 1H2 G 18 1H2 G 18 -1.231 1.349 6.367
210 2H2 G 18 2H2 G 18 0.171 0.628 7.094
211 1H5* T 19 1H5* T 19 4.601 2.460 13.691
212 2H5* T 19 2H5* T 19 5.307 3.749 14.623
213 H4* T 19 H4* T 19 6.496 3.531 12.493
214 H3* T 19 H3* T 19 5.488 6.102 13.332
215 1H2* T 19 1H2* T 19 3.867 6.171 11.783
216 2H2* T 19 2H2* T 19 4.993 6.933 10.808
217 H1* T 19 H1* T 19 5.733 4.797 9.811
218 H3 T 19 H3 T 19 2.505 3.883 6.504
219 1H5M T 19 1H5M T 19 -0.231 5.715 10.542
220 2H5M T 19 2H5M T 19 0.033 4.184 11.280
221 3H5M T 19 3H5M T 19 -0.939 4.249 9.809
222 H6 T 19 H6 T 19 2.263 4.773 11.259
223 1H5* C 20 1H5* NPC 20 8.405 5.873 9.552
224 2H5* C 20 2H5* NPC 20 9.658 7.089 9.692
225 H4* C 20 H4* NPC 20 9.147 6.687 7.315
226 H3* C 20 H3* NPC 20 8.434 9.412 8.288
227 1H2* C 20 1H2* NPC 20 6.568 9.658 6.983
228 2H2* C 20 2H2* NPC 20 7.540 9.267 5.576
229 H1* C 20 H1* NPC 20 6.981 7.017 5.528
230 H3 C 20 H3 NPC 20 2.605 7.189 4.615
231 1H4 C 20 1H4 NPC 20 0.518 7.286 5.828
232 2H4 C 20 2H4 NPC 20 0.628 7.798 7.424
233 H5 C 20 H5 NPC 20 2.807 7.864 8.770
234 H6 C 20 H6 NPC 20 5.253 7.983 8.490
235 1H5* C 21 1H5* NPC 21 8.244 11.561 4.724
236 2H5* C 21 2H5* NPC 21 8.508 9.875 4.089
237 H4* C 21 H4* NPC 21 9.621 10.824 2.217
238 H3* C 21 H3* NPC 21 9.470 13.271 3.363
239 1H2* C 21 1H2* NPC 21 6.971 13.502 3.546
240 2H2* C 21 2H2* NPC 21 7.101 14.094 1.848
241 H1* C 21 H1* NPC 21 6.370 11.982 0.982
242 H3 C 21 H3 NPC 21 2.278 11.470 2.428
243 1H4 C 21 1H4 NPC 21 1.109 10.808 4.408
244 2H4 C 21 2H4 NPC 21 2.072 10.892 5.805
245 H5 C 21 H5 NPC 21 4.298 11.075 5.956
246 H6 C 21 H6 NPC 21 6.416 11.513 4.748
247 H3T C 21 H3T NPC 21 10.232 12.763 1.243
Start of MODEL 2
Raw file had 247 H/Q atoms
Start of MODEL 2
1 1H5* C 1 1H5* C 1 -8.796 10.747 9.732
2 2H5* C 1 2H5* C 1 -7.105 10.474 9.249
3 H4* C 1 H4* C 1 -9.413 10.867 7.238
4 H3* C 1 H3* C 1 -9.194 8.526 8.752
5 1H2* C 1 1H2* C 1 -7.125 7.662 8.133
6 2H2* C 1 2H2* C 1 -7.960 7.175 6.723
7 H1* C 1 H1* C 1 -7.208 8.790 5.394
8 1H4 C 1 1H4 C 1 -1.154 9.907 5.797
9 2H4 C 1 2H4 C 1 -1.006 9.597 7.544
10 H5 C 1 H5 C 1 -2.990 8.976 8.741
11 H6 C 1 H6 C 1 -5.465 8.690 8.613
12 H5T C 1 H5T C 1 -7.669 12.723 9.628
13 1H5* C 2 1H5* C 2 -11.210 7.998 4.347
14 2H5* C 2 2H5* C 2 -11.871 6.450 3.916
15 H4* C 2 H4* C 2 -10.369 7.814 2.223
16 H3* C 2 H3* C 2 -10.600 4.928 2.387
17 1H2* C 2 1H2* C 2 -8.323 4.544 2.762
18 2H2* C 2 2H2* C 2 -8.110 4.967 1.054
19 H1* C 2 H1* C 2 -7.521 7.212 1.595
20 1H4 C 2 1H4 C 2 -2.324 6.518 5.207
21 2H4 C 2 2H4 C 2 -3.340 6.022 6.525
22 H5 C 2 H5 C 2 -5.474 5.528 6.350
23 H6 C 2 H6 C 2 -7.598 5.599 4.862
24 1H5* T 3 1H5* T 3 -8.441 5.669 -1.655
25 2H5* T 3 2H5* T 3 -9.056 4.503 -2.842
26 H4* T 3 H4* T 3 -6.623 4.419 -2.691
27 H3* T 3 H3* T 3 -8.056 1.913 -1.866
28 1H2* T 3 1H2* T 3 -6.266 1.375 -0.349
29 2H2* T 3 2H2* T 3 -5.173 1.394 -1.732
30 H1* T 3 H1* T 3 -4.609 3.638 -1.375
31 H3 T 3 H3 T 3 -1.935 3.296 2.123
32 1H5M T 3 1H5M T 3 -5.799 3.168 5.048
33 2H5M T 3 2H5M T 3 -6.043 1.546 4.507
34 3H5M T 3 3H5M T 3 -7.136 2.806 3.949
35 H6 T 3 H6 T 3 -6.675 2.688 1.445
36 1H5* A 4 1H5* A 4 -4.193 2.228 -3.774
37 2H5* A 4 2H5* A 4 -4.031 1.349 -5.300
38 H4* A 4 H4* A 4 -1.842 1.418 -4.306
39 H3* A 4 H3* A 4 -3.118 -1.306 -3.972
40 1H2* A 4 1H2* A 4 -1.888 -1.743 -2.079
41 2H2* A 4 2H2* A 4 -0.381 -1.327 -2.920
42 H1* A 4 H1* A 4 -0.380 0.839 -2.188
43 H8 A 4 H8 A 4 -3.570 -0.075 -0.315
44 1H6 A 4 1H6 A 4 0.137 -0.040 4.824
45 2H6 A 4 2H6 A 4 -1.488 -0.321 4.250
46 H2 A 4 H2 A 4 2.708 0.265 1.269
47 1H5* T 5 1H5* T 5 1.152 -0.793 -4.364
48 2H5* T 5 2H5* T 5 1.832 -1.548 -5.773
49 H4* T 5 H4* T 5 3.521 -1.636 -4.057
50 H3* T 5 H3* T 5 2.291 -4.260 -4.752
51 1H2* T 5 1H2* T 5 2.159 -5.036 -2.652
52 2H2* T 5 2H2* T 5 3.909 -4.906 -2.411
53 H1* T 5 H1* T 5 3.765 -2.900 -1.327
54 H3 T 5 H3 T 5 1.530 -3.534 2.523
55 1H5M T 5 1H5M T 5 -2.500 -3.099 -0.486
56 2H5M T 5 2H5M T 5 -2.419 -4.718 0.194
57 3H5M T 5 3H5M T 5 -2.021 -4.468 -1.500
58 H6 T 5 H6 T 5 0.253 -3.662 -2.119
59 1H5* T 6 1H5* T 6 6.436 -4.549 -3.074
60 2H5* T 6 2H5* T 6 7.503 -5.651 -3.951
61 H4* T 6 H4* T 6 7.737 -6.295 -1.627
62 H3* T 6 H3* T 6 5.684 -8.087 -2.988
63 1H2* T 6 1H2* T 6 5.082 -9.013 -1.050
64 2H2* T 6 2H2* T 6 6.647 -9.025 -0.331
65 H1* T 6 H1* T 6 6.345 -6.930 0.646
66 H3 T 6 H3 T 6 2.628 -6.977 3.181
67 1H5M T 6 1H5M T 6 0.196 -8.124 -0.883
68 2H5M T 6 2H5M T 6 1.079 -7.254 -2.089
69 3H5M T 6 3H5M T 6 0.075 -6.361 -0.923
70 H6 T 6 H6 T 6 3.469 -7.197 -1.579
71 1H5* C 7 1H5* C 7 8.953 -10.074 -0.741
72 2H5* C 7 2H5* C 7 9.380 -11.675 -1.274
73 H4* C 7 H4* C 7 9.185 -11.536 1.171
74 H3* C 7 H3* C 7 6.996 -13.238 -0.112
75 1H2* C 7 1H2* C 7 6.137 -13.687 2.068
76 2H2* C 7 2H2* C 7 7.638 -13.297 2.856
77 H1* C 7 H1* C 7 6.885 -11.189 3.204
78 1H4 C 7 1H4 C 7 0.805 -10.247 2.527
79 2H4 C 7 2H4 C 7 0.739 -10.573 0.790
80 H5 C 7 H5 C 7 2.856 -10.720 -0.366
81 H6 C 7 H6 C 7 5.286 -11.240 -0.088
82 H3T C 7 H3T C 7 9.340 -13.801 1.396
83 1H5* G 8 1H5* G 8 -3.993 -10.883 11.040
84 2H5* G 8 2H5* G 8 -3.701 -12.589 11.456
85 H4* G 8 H4* G 8 -1.478 -12.084 12.373
86 H3* G 8 H3* G 8 -2.427 -9.273 12.490
87 1H2* G 8 1H2* G 8 -1.364 -8.599 10.584
88 2H2* G 8 2H2* G 8 0.087 -8.722 11.469
89 H1* G 8 H1* G 8 0.475 -10.863 10.377
90 H8 G 8 H8 G 8 -2.610 -9.337 8.562
91 H1 G 8 H1 G 8 2.282 -10.767 4.694
92 1H2 G 8 1H2 G 8 3.916 -11.631 5.800
93 2H2 G 8 2H2 G 8 3.801 -11.820 7.539
94 H5T G 8 H5T G 8 -3.947 -10.378 13.226
95 1H5* A 9 1H5* A 9 1.695 -9.686 12.800
96 2H5* A 9 2H5* A 9 2.550 -8.920 14.117
97 H4* A 9 H4* A 9 3.862 -8.446 12.227
98 H3* A 9 H3* A 9 2.778 -6.345 13.372
99 1H2* A 9 1H2* A 9 1.860 -5.367 11.450
100 2H2* A 9 2H2* A 9 3.537 -5.004 10.968
101 H1* A 9 H1* A 9 3.670 -7.140 9.689
102 H8 A 9 H8 A 9 -0.159 -6.196 9.968
103 1H6 A 9 1H6 A 9 0.209 -6.544 3.684
104 2H6 A 9 2H6 A 9 -0.816 -5.782 4.828
105 H2 A 9 H2 A 9 4.164 -7.262 5.242
106 1H5* A 10 1H5* A 10 6.351 -5.989 10.923
107 2H5* A 10 2H5* A 10 7.926 -5.336 11.083
108 H4* A 10 H4* A 10 7.296 -4.140 9.177
109 H3* A 10 H3* A 10 6.303 -2.313 11.364
110 1H2* A 10 1H2* A 10 4.692 -1.593 9.958
111 2H2* A 10 2H2* A 10 5.739 -1.076 8.920
112 H1* A 10 H1* A 10 5.826 -3.376 7.696
113 H8 A 10 H8 A 10 2.625 -2.931 9.788
114 1H6 A 10 1H6 A 10 -0.249 -3.309 4.138
115 2H6 A 10 2H6 A 10 -0.627 -2.733 5.740
116 H2 A 10 H2 A 10 3.973 -3.495 3.484
117 1H5* T 11 1H5* T 11 9.113 -1.387 7.723
118 2H5* T 11 2H5* T 11 10.057 0.080 7.882
119 H4* T 11 H4* T 11 9.366 -0.575 5.494
120 H3* T 11 H3* T 11 9.102 2.126 6.489
121 1H2* T 11 1H2* T 11 6.813 2.340 5.897
122 2H2* T 11 2H2* T 11 7.290 2.314 4.246
123 H1* T 11 H1* T 11 6.972 -0.023 3.985
124 H3 T 11 H3 T 11 2.466 0.130 3.920
125 1H5M T 11 1H5M T 11 3.926 1.357 9.038
126 2H5M T 11 2H5M T 11 3.231 -0.274 8.974
127 3H5M T 11 3H5M T 11 2.258 1.091 8.544
128 H6 T 11 H6 T 11 5.867 0.780 7.302
129 1H5* A 12 1H5* A 12 8.441 1.800 2.175
130 2H5* A 12 2H5* A 12 9.363 2.938 1.244
131 H4* A 12 H4* A 12 7.345 2.627 0.303
132 H3* A 12 H3* A 12 7.702 5.376 1.575
133 1H2* A 12 1H2* A 12 5.462 5.831 1.951
134 2H2* A 12 2H2* A 12 5.087 5.627 0.307
135 H1* A 12 H1* A 12 4.517 3.272 0.656
136 H8 A 12 H8 A 12 5.088 4.050 4.255
137 1H6 A 12 1H6 A 12 -1.298 3.782 4.428
138 2H6 A 12 2H6 A 12 -0.004 4.027 5.500
139 H2 A 12 H2 A 12 0.035 3.491 0.309
140 1H5* G 13 1H5* G 13 5.524 5.655 -2.152
141 2H5* G 13 2H5* G 13 5.924 6.990 -3.218
142 H4* G 13 H4* G 13 3.581 6.613 -3.072
143 H3* G 13 H3* G 13 4.589 9.221 -2.115
144 1H2* G 13 1H2* G 13 3.256 9.249 -0.278
145 2H2* G 13 2H2* G 13 1.923 9.520 -1.388
146 H1* G 13 H1* G 13 1.437 7.083 -1.343
147 H8 G 13 H8 G 13 3.767 7.719 1.582
148 H1 G 13 H1 G 13 -2.522 6.816 2.840
149 1H2 G 13 1H2 G 13 -3.609 6.903 1.048
150 2H2 G 13 2H2 G 13 -2.778 6.684 -0.470
151 1H5* G 14 1H5* G 14 0.625 9.221 -4.683
152 2H5* G 14 2H5* G 14 0.206 10.325 -5.975
153 H4* G 14 H4* G 14 -1.464 10.770 -4.456
154 H3* G 14 H3* G 14 0.619 12.909 -4.392
155 1H2* G 14 1H2* G 14 0.583 13.084 -2.064
156 2H2* G 14 2H2* G 14 -1.048 13.699 -2.211
157 H1* G 14 H1* G 14 -2.005 11.615 -1.952
158 H8 G 14 H8 G 14 1.583 11.552 -0.543
159 H1 G 14 H1 G 14 -2.931 9.772 3.671
160 1H2 G 14 1H2 G 14 -4.916 9.901 2.695
161 2H2 G 14 2H2 G 14 -5.035 10.116 0.955
162 H3T G 14 H3T G 14 -2.197 12.863 -4.316
163 1H5* C 15 1H5* NPC 15 -9.929 -10.585 2.964
164 2H5* C 15 2H5* NPC 15 -10.866 -9.099 3.165
165 H4* C 15 H4* NPC 15 -9.740 -9.814 5.307
166 H3* C 15 H3* NPC 15 -9.543 -7.163 4.145
167 1H2* C 15 1H2* NPC 15 -7.210 -6.887 4.588
168 2H2* C 15 2H2* NPC 15 -7.574 -7.122 6.293
169 H1* C 15 H1* NPC 15 -6.961 -9.302 6.322
170 H3 C 15 H3 NPC 15 -2.645 -9.601 5.183
171 1H4 C 15 1H4 NPC 15 -1.261 -9.319 3.289
172 2H4 C 15 2H4 NPC 15 -2.063 -8.609 1.921
173 H5 C 15 H5 NPC 15 -4.325 -8.373 1.629
174 H6 C 15 H6 NPC 15 -6.560 -8.376 2.749
175 H5T C 15 H5T NPC 15 -8.266 -9.355 2.109
176 1H5* T 16 1H5* T 16 -8.984 -7.566 8.590
177 2H5* T 16 2H5* T 16 -9.976 -6.356 9.403
178 H4* T 16 H4* T 16 -7.893 -6.821 10.619
179 H3* T 16 H3* T 16 -8.550 -4.112 9.760
180 1H2* T 16 1H2* T 16 -6.623 -3.603 8.790
181 2H2* T 16 2H2* T 16 -5.844 -3.592 10.343
182 H1* T 16 H1* T 16 -5.095 -5.765 10.197
183 H3 T 16 H3 T 16 -1.819 -5.692 7.152
184 1H5M T 16 1H5M T 16 -6.555 -4.488 4.562
185 2H5M T 16 2H5M T 16 -5.095 -4.883 3.640
186 3H5M T 16 3H5M T 16 -5.290 -3.295 4.354
187 H6 T 16 H6 T 16 -6.558 -4.783 6.986
188 1H5* T 17 1H5* T 17 -5.424 -2.840 12.431
189 2H5* T 17 2H5* T 17 -4.627 -4.359 11.974
190 H4* T 17 H4* T 17 -3.498 -4.252 14.319
191 H3* T 17 H3* T 17 -4.693 -1.932 14.933
192 1H2* T 17 1H2* T 17 -4.476 -1.056 12.666
193 2H2* T 17 2H2* T 17 -3.200 -0.167 13.576
194 H1* T 17 H1* T 17 -1.433 -1.626 12.797
195 H3 T 17 H3 T 17 -0.211 -2.568 8.625
196 1H5M T 17 1H5M T 17 -4.653 -0.060 7.886
197 2H5M T 17 2H5M T 17 -5.523 -1.479 8.452
198 3H5M T 17 3H5M T 17 -4.561 -1.556 6.975
199 H6 T 17 H6 T 17 -4.420 -1.222 10.536
200 1H5* G 18 1H5* G 18 0.163 -1.218 15.620
201 2H5* G 18 2H5* G 18 0.381 0.156 16.747
202 H4* G 18 H4* G 18 2.072 0.222 14.841
203 H3* G 18 H3* G 18 0.307 2.531 15.139
204 1H2* G 18 1H2* G 18 1.150 3.294 12.826
205 2H2* G 18 2H2* G 18 2.572 2.327 13.083
206 H1* G 18 H1* G 18 1.453 0.789 11.615
207 H8 G 18 H8 G 18 -1.463 2.164 13.757
208 H1 G 18 H1 G 18 -2.650 1.740 7.456
209 1H2 G 18 1H2 G 18 -1.193 1.325 6.374
210 2H2 G 18 2H2 G 18 0.256 0.670 7.029
211 1H5* T 19 1H5* T 19 4.593 2.586 13.767
212 2H5* T 19 2H5* T 19 5.477 3.796 14.697
213 H4* T 19 H4* T 19 6.539 3.581 12.570
214 H3* T 19 H3* T 19 5.609 6.178 13.339
215 1H2* T 19 1H2* T 19 3.901 6.180 11.870
216 2H2* T 19 2H2* T 19 4.976 6.948 10.801
217 H1* T 19 H1* T 19 5.738 4.861 9.870
218 H3 T 19 H3 T 19 2.542 3.783 6.550
219 1H5M T 19 1H5M T 19 -0.077 5.880 10.598
220 2H5M T 19 2H5M T 19 -0.176 4.204 11.058
221 3H5M T 19 3H5M T 19 -0.943 4.769 9.546
222 H6 T 19 H6 T 19 2.246 4.945 11.243
223 1H5* C 20 1H5* NPC 20 8.438 5.707 9.712
224 2H5* C 20 2H5* NPC 20 9.670 6.936 9.573
225 H4* C 20 H4* NPC 20 8.848 6.213 7.335
226 H3* C 20 H3* NPC 20 8.353 9.054 8.126
227 1H2* C 20 1H2* NPC 20 6.519 9.286 6.787
228 2H2* C 20 2H2* NPC 20 7.421 8.575 5.383
229 H1* C 20 H1* NPC 20 6.651 6.450 5.753
230 H3 C 20 H3 NPC 20 2.407 7.018 4.777
231 1H4 C 20 1H4 NPC 20 0.346 7.362 5.905
232 2H4 C 20 2H4 NPC 20 0.423 7.987 7.479
233 H5 C 20 H5 NPC 20 2.712 8.049 8.878
234 H6 C 20 H6 NPC 20 5.092 8.006 8.535
235 1H5* C 21 1H5* NPC 21 8.111 10.584 4.780
236 2H5* C 21 2H5* NPC 21 8.630 9.140 3.813
237 H4* C 21 H4* NPC 21 9.546 10.543 2.216
238 H3* C 21 H3* NPC 21 9.392 12.678 3.983
239 1H2* C 21 1H2* NPC 21 6.972 13.295 3.749
240 2H2* C 21 2H2* NPC 21 7.430 13.908 2.107
241 H1* C 21 H1* NPC 21 6.480 11.961 1.093
242 H3 C 21 H3 NPC 21 2.272 11.483 2.322
243 1H4 C 21 1H4 NPC 21 1.039 10.826 4.122
244 2H4 C 21 2H4 NPC 21 1.857 10.823 5.616
245 H5 C 21 H5 NPC 21 4.171 10.806 5.870
246 H6 C 21 H6 NPC 21 6.375 11.247 4.750
247 H3T C 21 H3T NPC 21 10.573 12.636 2.122
Start of MODEL 3
Raw file had 247 H/Q atoms
Start of MODEL 3
1 1H5* C 1 1H5* C 1 -8.797 10.843 9.854
2 2H5* C 1 2H5* C 1 -7.185 10.522 9.274
3 H4* C 1 H4* C 1 -9.474 11.185 7.370
4 H3* C 1 H3* C 1 -9.560 8.804 8.801
5 1H2* C 1 1H2* C 1 -7.438 7.998 8.399
6 2H2* C 1 2H2* C 1 -8.160 7.347 6.978
7 H1* C 1 H1* C 1 -7.401 8.840 5.534
8 1H4 C 1 1H4 C 1 -1.271 9.583 5.758
9 2H4 C 1 2H4 C 1 -1.179 9.337 7.505
10 H5 C 1 H5 C 1 -3.082 8.882 8.789
11 H6 C 1 H6 C 1 -5.624 8.758 8.677
12 H5T C 1 H5T C 1 -7.564 12.712 9.830
13 1H5* C 2 1H5* C 2 -11.434 8.228 4.240
14 2H5* C 2 2H5* C 2 -12.071 6.632 3.927
15 H4* C 2 H4* C 2 -10.478 7.821 2.204
16 H3* C 2 H3* C 2 -10.809 4.975 2.623
17 1H2* C 2 1H2* C 2 -8.560 4.568 3.131
18 2H2* C 2 2H2* C 2 -8.272 4.811 1.395
19 H1* C 2 H1* C 2 -7.659 7.060 1.687
20 1H4 C 2 1H4 C 2 -2.479 6.296 5.375
21 2H4 C 2 2H4 C 2 -3.562 5.880 6.670
22 H5 C 2 H5 C 2 -5.744 5.641 6.550
23 H6 C 2 H6 C 2 -7.828 5.787 5.101
24 1H5* T 3 1H5* T 3 -8.247 5.854 -0.999
25 2H5* T 3 2H5* T 3 -8.888 5.074 -2.419
26 H4* T 3 H4* T 3 -6.543 4.785 -2.557
27 H3* T 3 H3* T 3 -7.875 2.238 -1.656
28 1H2* T 3 1H2* T 3 -5.995 1.629 -0.387
29 2H2* T 3 2H2* T 3 -4.992 1.746 -1.843
30 H1* T 3 H1* T 3 -4.369 3.942 -1.350
31 H3 T 3 H3 T 3 -1.725 3.355 2.134
32 1H5M T 3 1H5M T 3 -5.788 3.288 4.905
33 2H5M T 3 2H5M T 3 -5.572 1.605 4.586
34 3H5M T 3 3H5M T 3 -6.914 2.437 3.805
35 H6 T 3 H6 T 3 -6.444 2.855 1.401
36 1H5* A 4 1H5* A 4 -4.207 2.261 -4.155
37 2H5* A 4 2H5* A 4 -4.180 1.067 -5.427
38 H4* A 4 H4* A 4 -1.943 1.368 -4.441
39 H3* A 4 H3* A 4 -3.149 -1.369 -4.047
40 1H2* A 4 1H2* A 4 -1.866 -1.750 -2.167
41 2H2* A 4 2H2* A 4 -0.461 -1.249 -2.998
42 H1* A 4 H1* A 4 -0.499 0.893 -2.299
43 H8 A 4 H8 A 4 -3.602 0.035 -0.371
44 1H6 A 4 1H6 A 4 0.213 -0.040 4.642
45 2H6 A 4 2H6 A 4 -1.470 -0.172 4.133
46 H2 A 4 H2 A 4 2.666 0.135 1.071
47 1H5* T 5 1H5* T 5 1.206 -0.709 -4.450
48 2H5* T 5 2H5* T 5 1.816 -1.495 -5.840
49 H4* T 5 H4* T 5 3.557 -1.650 -4.189
50 H3* T 5 H3* T 5 2.209 -4.206 -4.809
51 1H2* T 5 1H2* T 5 2.111 -4.966 -2.698
52 2H2* T 5 2H2* T 5 3.895 -4.871 -2.569
53 H1* T 5 H1* T 5 3.836 -2.890 -1.475
54 H3 T 5 H3 T 5 1.687 -3.446 2.446
55 1H5M T 5 1H5M T 5 -2.419 -2.907 -0.179
56 2H5M T 5 2H5M T 5 -2.274 -4.659 0.096
57 3H5M T 5 3H5M T 5 -1.995 -3.994 -1.520
58 H6 T 5 H6 T 5 0.301 -3.549 -2.108
59 1H5* T 6 1H5* T 6 6.487 -4.766 -3.475
60 2H5* T 6 2H5* T 6 7.375 -5.950 -4.387
61 H4* T 6 H4* T 6 7.753 -6.480 -2.066
62 H3* T 6 H3* T 6 5.700 -8.350 -3.255
63 1H2* T 6 1H2* T 6 4.978 -9.044 -1.258
64 2H2* T 6 2H2* T 6 6.473 -9.133 -0.533
65 H1* T 6 H1* T 6 6.426 -7.000 0.367
66 H3 T 6 H3 T 6 2.734 -6.714 2.992
67 1H5M T 6 1H5M T 6 1.081 -6.781 -2.238
68 2H5M T 6 2H5M T 6 -0.033 -6.394 -0.875
69 3H5M T 6 3H5M T 6 0.431 -8.038 -1.246
70 H6 T 6 H6 T 6 3.450 -7.195 -1.768
71 1H5* C 7 1H5* C 7 8.889 -10.060 -0.521
72 2H5* C 7 2H5* C 7 9.448 -11.623 -0.994
73 H4* C 7 H4* C 7 9.115 -11.646 1.412
74 H3* C 7 H3* C 7 6.841 -13.107 -0.014
75 1H2* C 7 1H2* C 7 5.880 -13.591 2.108
76 2H2* C 7 2H2* C 7 7.393 -13.348 2.967
77 H1* C 7 H1* C 7 6.828 -11.195 3.378
78 1H4 C 7 1H4 C 7 0.764 -10.023 2.800
79 2H4 C 7 2H4 C 7 0.690 -10.219 1.039
80 H5 C 7 H5 C 7 2.750 -10.456 -0.137
81 H6 C 7 H6 C 7 5.175 -11.043 0.109
82 H3T C 7 H3T C 7 9.098 -13.925 1.517
83 1H5* G 8 1H5* G 8 -4.211 -10.363 11.480
84 2H5* G 8 2H5* G 8 -4.033 -12.099 11.573
85 H4* G 8 H4* G 8 -1.718 -11.796 12.559
86 H3* G 8 H3* G 8 -2.536 -8.917 12.699
87 1H2* G 8 1H2* G 8 -1.500 -8.364 10.731
88 2H2* G 8 2H2* G 8 -0.004 -8.509 11.582
89 H1* G 8 H1* G 8 0.241 -10.713 10.635
90 H8 G 8 H8 G 8 -2.698 -9.093 8.713
91 H1 G 8 H1 G 8 2.320 -10.487 5.002
92 1H2 G 8 1H2 G 8 3.898 -11.440 6.178
93 2H2 G 8 2H2 G 8 3.801 -11.485 7.949
94 H5T G 8 H5T G 8 -3.651 -10.448 13.805
95 1H5* A 9 1H5* A 9 1.686 -9.593 12.821
96 2H5* A 9 2H5* A 9 2.641 -8.798 14.066
97 H4* A 9 H4* A 9 3.921 -8.453 12.174
98 H3* A 9 H3* A 9 2.957 -6.311 13.308
99 1H2* A 9 1H2* A 9 1.902 -5.374 11.407
100 2H2* A 9 2H2* A 9 3.560 -4.987 10.907
101 H1* A 9 H1* A 9 3.701 -7.120 9.621
102 H8 A 9 H8 A 9 -0.089 -6.136 9.861
103 1H6 A 9 1H6 A 9 0.337 -6.434 3.580
104 2H6 A 9 2H6 A 9 -0.714 -5.822 4.790
105 H2 A 9 H2 A 9 4.249 -7.349 5.202
106 1H5* A 10 1H5* A 10 6.844 -6.152 11.002
107 2H5* A 10 2H5* A 10 8.290 -5.185 11.192
108 H4* A 10 H4* A 10 7.458 -4.288 9.199
109 H3* A 10 H3* A 10 6.360 -2.419 11.298
110 1H2* A 10 1H2* A 10 4.934 -1.650 9.739
111 2H2* A 10 2H2* A 10 6.074 -1.379 8.682
112 H1* A 10 H1* A 10 5.973 -3.703 7.693
113 H8 A 10 H8 A 10 2.816 -2.913 9.724
114 1H6 A 10 1H6 A 10 -0.038 -3.135 4.067
115 2H6 A 10 2H6 A 10 -0.404 -2.661 5.700
116 H2 A 10 H2 A 10 4.145 -3.615 3.446
117 1H5* T 11 1H5* T 11 8.796 -1.739 7.628
118 2H5* T 11 2H5* T 11 10.053 -0.462 7.831
119 H4* T 11 H4* T 11 9.422 -0.835 5.453
120 H3* T 11 H3* T 11 9.253 1.841 6.488
121 1H2* T 11 1H2* T 11 6.978 2.181 5.962
122 2H2* T 11 2H2* T 11 7.413 2.244 4.323
123 H1* T 11 H1* T 11 7.017 -0.053 3.834
124 H3 T 11 H3 T 11 2.503 0.257 3.803
125 1H5M T 11 1H5M T 11 2.603 1.372 8.482
126 2H5M T 11 2H5M T 11 4.156 0.718 8.993
127 3H5M T 11 3H5M T 11 2.816 -0.371 8.652
128 H6 T 11 H6 T 11 5.883 0.587 7.200
129 1H5* A 12 1H5* A 12 8.487 1.675 2.032
130 2H5* A 12 2H5* A 12 9.426 2.837 1.178
131 H4* A 12 H4* A 12 7.430 2.555 0.222
132 H3* A 12 H3* A 12 7.671 5.297 1.540
133 1H2* A 12 1H2* A 12 5.425 5.695 1.872
134 2H2* A 12 2H2* A 12 5.059 5.486 0.256
135 H1* A 12 H1* A 12 4.554 3.122 0.601
136 H8 A 12 H8 A 12 5.194 3.891 4.177
137 1H6 A 12 1H6 A 12 -1.178 3.686 4.431
138 2H6 A 12 2H6 A 12 0.084 3.948 5.478
139 H2 A 12 H2 A 12 0.144 3.359 0.286
140 1H5* G 13 1H5* G 13 5.410 5.545 -2.214
141 2H5* G 13 2H5* G 13 5.818 6.927 -3.264
142 H4* G 13 H4* G 13 3.432 6.587 -3.121
143 H3* G 13 H3* G 13 4.438 9.156 -1.969
144 1H2* G 13 1H2* G 13 3.005 9.110 -0.230
145 2H2* G 13 2H2* G 13 1.709 9.292 -1.423
146 H1* G 13 H1* G 13 1.315 6.873 -1.342
147 H8 G 13 H8 G 13 3.687 7.513 1.534
148 H1 G 13 H1 G 13 -2.582 6.618 2.947
149 1H2 G 13 1H2 G 13 -3.684 6.659 1.208
150 2H2 G 13 2H2 G 13 -2.869 6.522 -0.326
151 1H5* G 14 1H5* G 14 0.641 9.259 -4.854
152 2H5* G 14 2H5* G 14 0.208 10.498 -5.999
153 H4* G 14 H4* G 14 -1.468 10.595 -4.361
154 H3* G 14 H3* G 14 0.511 12.855 -3.952
155 1H2* G 14 1H2* G 14 -0.144 13.141 -1.782
156 2H2* G 14 2H2* G 14 -1.791 13.238 -2.185
157 H1* G 14 H1* G 14 -2.127 10.932 -1.916
158 H8 G 14 H8 G 14 1.451 11.357 -0.470
159 H1 G 14 H1 G 14 -3.087 9.611 3.751
160 1H2 G 14 1H2 G 14 -5.009 9.717 2.780
161 2H2 G 14 2H2 G 14 -5.137 9.884 1.026
162 H3T G 14 H3T G 14 -2.232 12.641 -4.649
163 1H5* C 15 1H5* NPC 15 -9.795 -10.561 2.658
164 2H5* C 15 2H5* NPC 15 -10.536 -8.960 2.667
165 H4* C 15 H4* NPC 15 -9.416 -9.720 4.872
166 H3* C 15 H3* NPC 15 -9.378 -7.044 3.690
167 1H2* C 15 1H2* NPC 15 -7.086 -6.718 3.973
168 2H2* C 15 2H2* NPC 15 -7.379 -6.812 5.697
169 H1* C 15 H1* NPC 15 -6.801 -8.994 5.930
170 H3 C 15 H3 NPC 15 -2.453 -9.104 5.214
171 1H4 C 15 1H4 NPC 15 -0.894 -8.855 3.394
172 2H4 C 15 2H4 NPC 15 -1.588 -8.366 1.880
173 H5 C 15 H5 NPC 15 -3.833 -8.169 1.394
174 H6 C 15 H6 NPC 15 -6.166 -8.258 2.367
175 H5T C 15 H5T NPC 15 -8.007 -9.718 1.654
176 1H5* T 16 1H5* T 16 -8.867 -7.474 8.482
177 2H5* T 16 2H5* T 16 -9.904 -6.201 9.166
178 H4* T 16 H4* T 16 -7.860 -6.658 10.541
179 H3* T 16 H3* T 16 -8.557 -4.006 9.669
180 1H2* T 16 1H2* T 16 -6.660 -3.440 8.684
181 2H2* T 16 2H2* T 16 -5.903 -3.384 10.242
182 H1* T 16 H1* T 16 -5.035 -5.465 10.198
183 H3 T 16 H3 T 16 -1.749 -5.631 7.153
184 1H5M T 16 1H5M T 16 -6.435 -4.508 4.486
185 2H5M T 16 2H5M T 16 -5.027 -5.123 3.601
186 3H5M T 16 3H5M T 16 -5.114 -3.441 4.141
187 H6 T 16 H6 T 16 -6.471 -4.683 6.916
188 1H5* T 17 1H5* T 17 -4.863 -2.999 12.009
189 2H5* T 17 2H5* T 17 -4.297 -4.689 12.206
190 H4* T 17 H4* T 17 -3.323 -4.113 14.352
191 H3* T 17 H3* T 17 -4.707 -1.904 14.831
192 1H2* T 17 1H2* T 17 -4.393 -1.039 12.573
193 2H2* T 17 2H2* T 17 -3.225 -0.034 13.517
194 H1* T 17 H1* T 17 -1.354 -1.418 12.780
195 H3 T 17 H3 T 17 -0.011 -2.572 8.633
196 1H5M T 17 1H5M T 17 -5.018 -0.475 8.370
197 2H5M T 17 2H5M T 17 -5.051 -2.133 7.823
198 3H5M T 17 3H5M T 17 -4.154 -0.968 6.908
199 H6 T 17 H6 T 17 -4.251 -1.108 10.442
200 1H5* G 18 1H5* G 18 -0.104 -1.057 15.943
201 2H5* G 18 2H5* G 18 0.214 0.394 16.961
202 H4* G 18 H4* G 18 1.848 0.235 15.036
203 H3* G 18 H3* G 18 0.168 2.596 15.147
204 1H2* G 18 1H2* G 18 1.113 3.238 12.865
205 2H2* G 18 2H2* G 18 2.468 2.184 13.182
206 H1* G 18 H1* G 18 1.283 0.612 11.826
207 H8 G 18 H8 G 18 -1.579 2.317 13.782
208 H1 G 18 H1 G 18 -2.510 1.608 7.441
209 1H2 G 18 1H2 G 18 -0.896 0.910 6.476
210 2H2 G 18 2H2 G 18 0.430 0.315 7.403
211 1H5* T 19 1H5* T 19 4.455 2.500 13.813
212 2H5* T 19 2H5* T 19 5.389 3.566 14.743
213 H4* T 19 H4* T 19 6.449 3.582 12.631
214 H3* T 19 H3* T 19 5.232 6.120 13.493
215 1H2* T 19 1H2* T 19 3.710 6.122 11.863
216 2H2* T 19 2H2* T 19 4.857 6.861 10.860
217 H1* T 19 H1* T 19 5.625 4.764 9.963
218 H3 T 19 H3 T 19 2.600 3.802 6.548
219 1H5M T 19 1H5M T 19 -0.322 5.905 10.176
220 2H5M T 19 2H5M T 19 -0.075 4.526 11.224
221 3H5M T 19 3H5M T 19 -0.977 4.333 9.699
222 H6 T 19 H6 T 19 2.133 4.813 11.238
223 1H5* C 20 1H5* NPC 20 8.282 5.821 10.031
224 2H5* C 20 2H5* NPC 20 9.433 7.132 9.905
225 H4* C 20 H4* NPC 20 8.825 6.174 7.689
226 H3* C 20 H3* NPC 20 8.361 9.039 8.156
227 1H2* C 20 1H2* NPC 20 6.500 9.180 6.861
228 2H2* C 20 2H2* NPC 20 7.436 8.493 5.499
229 H1* C 20 H1* NPC 20 6.687 6.344 5.822
230 H3 C 20 H3 NPC 20 2.423 6.917 4.799
231 1H4 C 20 1H4 NPC 20 0.347 7.276 5.951
232 2H4 C 20 2H4 NPC 20 0.463 8.064 7.446
233 H5 C 20 H5 NPC 20 2.632 7.977 8.861
234 H6 C 20 H6 NPC 20 5.108 7.882 8.598
235 1H5* C 21 1H5* NPC 21 8.116 10.555 4.746
236 2H5* C 21 2H5* NPC 21 8.249 8.984 3.758
237 H4* C 21 H4* NPC 21 9.410 10.248 2.092
238 H3* C 21 H3* NPC 21 9.379 12.449 3.765
239 1H2* C 21 1H2* NPC 21 6.942 13.025 3.697
240 2H2* C 21 2H2* NPC 21 7.248 13.685 2.080
241 H1* C 21 H1* NPC 21 6.300 11.755 1.052
242 H3 C 21 H3 NPC 21 2.128 11.326 2.458
243 1H4 C 21 1H4 NPC 21 0.943 10.653 4.320
244 2H4 C 21 2H4 NPC 21 1.861 10.726 5.776
245 H5 C 21 H5 NPC 21 4.177 10.607 5.932
246 H6 C 21 H6 NPC 21 6.324 10.961 4.693
247 H3T C 21 H3T NPC 21 10.435 12.402 1.872
Start of MODEL 4
Raw file had 247 H/Q atoms
Start of MODEL 4
1 1H5* C 1 1H5* C 1 -9.583 11.702 9.422
2 2H5* C 1 2H5* C 1 -7.823 11.651 9.354
3 H4* C 1 H4* C 1 -9.537 11.372 6.838
4 H3* C 1 H3* C 1 -9.563 9.316 8.852
5 1H2* C 1 1H2* C 1 -7.402 8.499 8.552
6 2H2* C 1 2H2* C 1 -8.077 7.722 7.176
7 H1* C 1 H1* C 1 -7.447 9.236 5.663
8 1H4 C 1 1H4 C 1 -1.260 9.579 5.863
9 2H4 C 1 2H4 C 1 -1.141 9.530 7.629
10 H5 C 1 H5 C 1 -3.122 9.586 8.938
11 H6 C 1 H6 C 1 -5.684 9.521 8.828
12 H5T C 1 H5T C 1 -8.776 13.790 9.153
13 1H5* C 2 1H5* C 2 -11.357 8.301 4.395
14 2H5* C 2 2H5* C 2 -12.056 6.717 4.191
15 H4* C 2 H4* C 2 -10.530 7.772 2.327
16 H3* C 2 H3* C 2 -10.929 4.986 2.845
17 1H2* C 2 1H2* C 2 -8.687 4.615 3.521
18 2H2* C 2 2H2* C 2 -8.392 4.567 1.777
19 H1* C 2 H1* C 2 -7.712 6.881 1.776
20 1H4 C 2 1H4 C 2 -2.458 6.210 5.324
21 2H4 C 2 2H4 C 2 -3.476 5.923 6.707
22 H5 C 2 H5 C 2 -5.715 6.042 6.748
23 H6 C 2 H6 C 2 -7.820 6.081 5.325
24 1H5* T 3 1H5* T 3 -8.683 5.383 -1.670
25 2H5* T 3 2H5* T 3 -9.363 3.981 -2.452
26 H4* T 3 H4* T 3 -6.881 4.246 -2.686
27 H3* T 3 H3* T 3 -8.044 1.660 -1.790
28 1H2* T 3 1H2* T 3 -6.215 1.270 -0.296
29 2H2* T 3 2H2* T 3 -5.175 1.236 -1.710
30 H1* T 3 H1* T 3 -4.664 3.532 -1.487
31 H3 T 3 H3 T 3 -1.780 3.390 1.995
32 1H5M T 3 1H5M T 3 -5.386 3.157 5.036
33 2H5M T 3 2H5M T 3 -5.813 1.575 4.434
34 3H5M T 3 3H5M T 3 -6.822 2.960 4.026
35 H6 T 3 H6 T 3 -6.532 2.659 1.500
36 1H5* A 4 1H5* A 4 -4.218 2.172 -3.687
37 2H5* A 4 2H5* A 4 -4.030 1.341 -5.219
38 H4* A 4 H4* A 4 -1.831 1.465 -4.291
39 H3* A 4 H3* A 4 -2.982 -1.297 -3.956
40 1H2* A 4 1H2* A 4 -1.782 -1.663 -2.022
41 2H2* A 4 2H2* A 4 -0.273 -1.261 -2.870
42 H1* A 4 H1* A 4 -0.303 0.925 -2.213
43 H8 A 4 H8 A 4 -3.423 -0.064 -0.266
44 1H6 A 4 1H6 A 4 0.358 -0.160 4.787
45 2H6 A 4 2H6 A 4 -1.270 -0.496 4.239
46 H2 A 4 H2 A 4 2.872 0.281 1.214
47 1H5* T 5 1H5* T 5 1.409 -0.824 -4.427
48 2H5* T 5 2H5* T 5 1.994 -1.814 -5.759
49 H4* T 5 H4* T 5 3.650 -1.769 -3.996
50 H3* T 5 H3* T 5 2.423 -4.344 -4.704
51 1H2* T 5 1H2* T 5 2.118 -5.076 -2.628
52 2H2* T 5 2H2* T 5 3.878 -5.085 -2.331
53 H1* T 5 H1* T 5 3.831 -3.070 -1.250
54 H3 T 5 H3 T 5 1.593 -3.538 2.614
55 1H5M T 5 1H5M T 5 -2.508 -3.125 0.154
56 2H5M T 5 2H5M T 5 -2.272 -4.854 -0.078
57 3H5M T 5 3H5M T 5 -2.096 -3.759 -1.441
58 H6 T 5 H6 T 5 0.285 -3.643 -2.052
59 1H5* T 6 1H5* T 6 6.555 -4.777 -2.884
60 2H5* T 6 2H5* T 6 7.562 -5.860 -3.821
61 H4* T 6 H4* T 6 7.821 -6.579 -1.573
62 H3* T 6 H3* T 6 5.901 -8.328 -3.131
63 1H2* T 6 1H2* T 6 4.871 -9.180 -1.371
64 2H2* T 6 2H2* T 6 6.354 -9.438 -0.481
65 H1* T 6 H1* T 6 6.237 -7.493 0.666
66 H3 T 6 H3 T 6 2.504 -6.829 3.025
67 1H5M T 6 1H5M T 6 1.039 -7.039 -2.264
68 2H5M T 6 2H5M T 6 -0.055 -6.444 -1.023
69 3H5M T 6 3H5M T 6 0.212 -8.163 -1.213
70 H6 T 6 H6 T 6 3.399 -7.425 -1.690
71 1H5* C 7 1H5* C 7 9.153 -10.321 -0.676
72 2H5* C 7 2H5* C 7 9.592 -11.996 -0.997
73 H4* C 7 H4* C 7 9.212 -11.624 1.434
74 H3* C 7 H3* C 7 7.091 -13.321 0.099
75 1H2* C 7 1H2* C 7 5.957 -13.515 2.208
76 2H2* C 7 2H2* C 7 7.391 -13.118 3.120
77 H1* C 7 H1* C 7 6.812 -10.951 3.167
78 1H4 C 7 1H4 C 7 0.766 -9.987 2.185
79 2H4 C 7 2H4 C 7 0.768 -10.443 0.478
80 H5 C 7 H5 C 7 2.811 -11.037 -0.546
81 H6 C 7 H6 C 7 5.277 -11.512 -0.161
82 H3T C 7 H3T C 7 9.187 -13.819 1.950
83 1H5* G 8 1H5* G 8 -3.781 -11.241 11.387
84 2H5* G 8 2H5* G 8 -3.308 -12.936 11.207
85 H4* G 8 H4* G 8 -0.916 -12.257 11.819
86 H3* G 8 H3* G 8 -2.259 -9.595 12.311
87 1H2* G 8 1H2* G 8 -1.333 -8.656 10.473
88 2H2* G 8 2H2* G 8 0.208 -8.808 11.227
89 H1* G 8 H1* G 8 0.504 -10.845 9.901
90 H8 G 8 H8 G 8 -2.622 -9.087 8.373
91 H1 G 8 H1 G 8 2.158 -10.520 4.340
92 1H2 G 8 1H2 G 8 3.824 -11.332 5.433
93 2H2 G 8 2H2 G 8 3.602 -11.869 7.079
94 H5T G 8 H5T G 8 -2.550 -11.556 13.498
95 1H5* A 9 1H5* A 9 2.115 -9.758 12.763
96 2H5* A 9 2H5* A 9 2.853 -8.684 13.969
97 H4* A 9 H4* A 9 4.068 -8.435 11.944
98 H3* A 9 H3* A 9 2.966 -6.357 13.151
99 1H2* A 9 1H2* A 9 1.955 -5.399 11.269
100 2H2* A 9 2H2* A 9 3.603 -5.043 10.672
101 H1* A 9 H1* A 9 3.697 -7.184 9.433
102 H8 A 9 H8 A 9 -0.132 -6.212 9.835
103 1H6 A 9 1H6 A 9 0.086 -6.477 3.549
104 2H6 A 9 2H6 A 9 -0.952 -5.896 4.790
105 H2 A 9 H2 A 9 4.051 -7.368 5.016
106 1H5* A 10 1H5* A 10 6.962 -5.872 10.881
107 2H5* A 10 2H5* A 10 8.309 -4.783 11.165
108 H4* A 10 H4* A 10 7.441 -3.940 9.135
109 H3* A 10 H3* A 10 6.319 -2.235 11.367
110 1H2* A 10 1H2* A 10 4.739 -1.518 9.975
111 2H2* A 10 2H2* A 10 5.762 -1.011 8.910
112 H1* A 10 H1* A 10 5.856 -3.305 7.732
113 H8 A 10 H8 A 10 2.647 -2.813 9.852
114 1H6 A 10 1H6 A 10 -0.165 -3.367 4.187
115 2H6 A 10 2H6 A 10 -0.574 -2.896 5.817
116 H2 A 10 H2 A 10 4.046 -3.500 3.574
117 1H5* T 11 1H5* T 11 8.890 -1.307 7.863
118 2H5* T 11 2H5* T 11 10.022 0.012 8.102
119 H4* T 11 H4* T 11 9.611 -0.480 5.736
120 H3* T 11 H3* T 11 9.240 2.202 6.653
121 1H2* T 11 1H2* T 11 6.985 2.430 5.920
122 2H2* T 11 2H2* T 11 7.566 2.438 4.315
123 H1* T 11 H1* T 11 7.163 0.138 3.929
124 H3 T 11 H3 T 11 2.653 0.151 3.877
125 1H5M T 11 1H5M T 11 2.723 1.445 8.584
126 2H5M T 11 2H5M T 11 4.270 0.779 9.118
127 3H5M T 11 3H5M T 11 2.923 -0.271 8.743
128 H6 T 11 H6 T 11 6.026 0.829 7.275
129 1H5* A 12 1H5* A 12 8.864 1.984 2.173
130 2H5* A 12 2H5* A 12 9.732 3.259 1.347
131 H4* A 12 H4* A 12 7.721 2.795 0.364
132 H3* A 12 H3* A 12 7.894 5.601 1.544
133 1H2* A 12 1H2* A 12 5.612 5.897 1.924
134 2H2* A 12 2H2* A 12 5.260 5.643 0.288
135 H1* A 12 H1* A 12 4.828 3.258 0.655
136 H8 A 12 H8 A 12 5.315 4.101 4.272
137 1H6 A 12 1H6 A 12 -1.046 3.625 4.317
138 2H6 A 12 2H6 A 12 0.184 3.939 5.444
139 H2 A 12 H2 A 12 0.281 3.384 0.284
140 1H5* G 13 1H5* G 13 5.528 5.555 -2.089
141 2H5* G 13 2H5* G 13 5.862 6.876 -3.240
142 H4* G 13 H4* G 13 3.517 6.535 -3.089
143 H3* G 13 H3* G 13 4.483 9.118 -1.973
144 1H2* G 13 1H2* G 13 2.990 9.102 -0.239
145 2H2* G 13 2H2* G 13 1.741 9.295 -1.431
146 H1* G 13 H1* G 13 1.345 6.863 -1.379
147 H8 G 13 H8 G 13 3.670 7.553 1.569
148 H1 G 13 H1 G 13 -2.572 6.487 2.935
149 1H2 G 13 1H2 G 13 -3.691 6.411 1.215
150 2H2 G 13 2H2 G 13 -2.881 6.358 -0.320
151 1H5* G 14 1H5* G 14 0.713 9.092 -4.691
152 2H5* G 14 2H5* G 14 0.232 10.219 -5.901
153 H4* G 14 H4* G 14 -1.431 10.513 -4.308
154 H3* G 14 H3* G 14 0.670 12.637 -3.750
155 1H2* G 14 1H2* G 14 -0.194 13.062 -1.675
156 2H2* G 14 2H2* G 14 -1.831 13.067 -2.256
157 H1* G 14 H1* G 14 -2.139 10.815 -1.861
158 H8 G 14 H8 G 14 1.406 11.276 -0.404
159 H1 G 14 H1 G 14 -3.080 9.415 3.771
160 1H2 G 14 1H2 G 14 -5.034 9.417 2.792
161 2H2 G 14 2H2 G 14 -5.101 9.571 1.041
162 H3T G 14 H3T G 14 -2.034 12.713 -4.567
163 1H5* C 15 1H5* NPC 15 -10.435 -10.417 3.085
164 2H5* C 15 2H5* NPC 15 -10.985 -8.754 3.062
165 H4* C 15 H4* NPC 15 -9.808 -9.611 5.229
166 H3* C 15 H3* NPC 15 -9.767 -6.972 4.029
167 1H2* C 15 1H2* NPC 15 -7.453 -6.791 3.959
168 2H2* C 15 2H2* NPC 15 -7.544 -6.677 5.735
169 H1* C 15 H1* NPC 15 -7.024 -8.891 6.045
170 H3 C 15 H3 NPC 15 -2.721 -8.915 4.966
171 1H4 C 15 1H4 NPC 15 -1.357 -8.935 2.959
172 2H4 C 15 2H4 NPC 15 -2.203 -8.608 1.491
173 H5 C 15 H5 NPC 15 -4.467 -8.568 1.228
174 H6 C 15 H6 NPC 15 -6.725 -8.510 2.395
175 H5T C 15 H5T NPC 15 -8.609 -9.773 1.969
176 1H5* T 16 1H5* T 16 -8.761 -7.407 8.512
177 2H5* T 16 2H5* T 16 -9.908 -6.398 9.356
178 H4* T 16 H4* T 16 -7.979 -6.724 10.725
179 H3* T 16 H3* T 16 -8.662 -4.039 10.044
180 1H2* T 16 1H2* T 16 -6.821 -3.464 8.924
181 2H2* T 16 2H2* T 16 -6.010 -3.331 10.464
182 H1* T 16 H1* T 16 -5.041 -5.414 10.336
183 H3 T 16 H3 T 16 -1.933 -5.653 7.153
184 1H5M T 16 1H5M T 16 -6.786 -4.686 4.704
185 2H5M T 16 2H5M T 16 -5.395 -5.188 3.758
186 3H5M T 16 3H5M T 16 -5.559 -3.514 4.302
187 H6 T 16 H6 T 16 -6.692 -4.683 7.156
188 1H5* T 17 1H5* T 17 -5.636 -2.715 12.507
189 2H5* T 17 2H5* T 17 -4.657 -4.108 11.979
190 H4* T 17 H4* T 17 -3.441 -3.805 14.314
191 H3* T 17 H3* T 17 -4.869 -1.552 14.790
192 1H2* T 17 1H2* T 17 -4.735 -0.824 12.435
193 2H2* T 17 2H2* T 17 -3.559 0.246 13.268
194 H1* T 17 H1* T 17 -1.663 -1.179 12.649
195 H3 T 17 H3 T 17 -0.251 -2.608 8.692
196 1H5M T 17 1H5M T 17 -5.575 -1.614 8.180
197 2H5M T 17 2H5M T 17 -4.573 -1.845 6.763
198 3H5M T 17 3H5M T 17 -4.736 -0.250 7.497
199 H6 T 17 H6 T 17 -4.525 -0.998 10.281
200 1H5* G 18 1H5* G 18 -0.249 -0.906 15.836
201 2H5* G 18 2H5* G 18 0.128 0.458 16.913
202 H4* G 18 H4* G 18 1.823 0.311 15.058
203 H3* G 18 H3* G 18 0.155 2.710 15.102
204 1H2* G 18 1H2* G 18 1.112 3.289 12.801
205 2H2* G 18 2H2* G 18 2.477 2.259 13.162
206 H1* G 18 H1* G 18 1.300 0.676 11.794
207 H8 G 18 H8 G 18 -1.577 2.374 13.721
208 H1 G 18 H1 G 18 -2.447 1.614 7.371
209 1H2 G 18 1H2 G 18 -0.963 0.880 6.407
210 2H2 G 18 2H2 G 18 0.486 0.444 7.236
211 1H5* T 19 1H5* T 19 4.372 2.564 13.753
212 2H5* T 19 2H5* T 19 5.308 3.654 14.769
213 H4* T 19 H4* T 19 6.449 3.588 12.820
214 H3* T 19 H3* T 19 5.433 6.182 13.411
215 1H2* T 19 1H2* T 19 3.846 6.176 11.794
216 2H2* T 19 2H2* T 19 5.032 6.893 10.817
217 H1* T 19 H1* T 19 5.811 4.814 9.927
218 H3 T 19 H3 T 19 2.721 3.737 6.529
219 1H5M T 19 1H5M T 19 -0.013 5.789 10.490
220 2H5M T 19 2H5M T 19 -0.032 4.148 11.052
221 3H5M T 19 3H5M T 19 -0.849 4.557 9.511
222 H6 T 19 H6 T 19 2.292 4.816 11.210
223 1H5* C 20 1H5* NPC 20 8.437 5.692 9.794
224 2H5* C 20 2H5* NPC 20 9.577 7.001 9.703
225 H4* C 20 H4* NPC 20 8.846 6.131 7.429
226 H3* C 20 H3* NPC 20 8.540 9.006 8.143
227 1H2* C 20 1H2* NPC 20 6.646 9.319 6.961
228 2H2* C 20 2H2* NPC 20 7.483 8.704 5.498
229 H1* C 20 H1* NPC 20 6.729 6.558 5.721
230 H3 C 20 H3 NPC 20 2.456 7.090 4.755
231 1H4 C 20 1H4 NPC 20 0.373 7.347 5.954
232 2H4 C 20 2H4 NPC 20 0.548 8.075 7.486
233 H5 C 20 H5 NPC 20 2.740 8.002 8.880
234 H6 C 20 H6 NPC 20 5.144 7.958 8.560
235 1H5* C 21 1H5* NPC 21 8.206 10.786 4.703
236 2H5* C 21 2H5* NPC 21 8.306 9.161 3.830
237 H4* C 21 H4* NPC 21 9.414 10.248 2.059
238 H3* C 21 H3* NPC 21 9.495 12.559 3.508
239 1H2* C 21 1H2* NPC 21 7.046 13.068 3.677
240 2H2* C 21 2H2* NPC 21 7.232 13.722 2.027
241 H1* C 21 H1* NPC 21 6.292 11.764 1.052
242 H3 C 21 H3 NPC 21 2.168 11.143 2.438
243 1H4 C 21 1H4 NPC 21 0.978 10.442 4.337
244 2H4 C 21 2H4 NPC 21 1.861 10.608 5.796
245 H5 C 21 H5 NPC 21 4.195 10.651 5.976
246 H6 C 21 H6 NPC 21 6.350 11.080 4.752
247 H3T C 21 H3T NPC 21 10.312 12.292 1.431
Start of MODEL 5
Raw file had 247 H/Q atoms
Start of MODEL 5
1 1H5* C 1 1H5* C 1 -9.120 11.491 9.500
2 2H5* C 1 2H5* C 1 -7.500 10.872 9.282
3 H4* C 1 H4* C 1 -9.504 11.317 7.042
4 H3* C 1 H3* C 1 -9.587 9.071 8.714
5 1H2* C 1 1H2* C 1 -7.470 8.165 8.320
6 2H2* C 1 2H2* C 1 -8.201 7.492 6.933
7 H1* C 1 H1* C 1 -7.426 9.005 5.441
8 1H4 C 1 1H4 C 1 -1.299 9.671 5.808
9 2H4 C 1 2H4 C 1 -1.194 9.521 7.576
10 H5 C 1 H5 C 1 -3.165 9.279 8.837
11 H6 C 1 H6 C 1 -5.709 9.136 8.684
12 H5T C 1 H5T C 1 -7.601 13.161 9.368
13 1H5* C 2 1H5* C 2 -10.815 8.715 4.194
14 2H5* C 2 2H5* C 2 -11.963 7.502 3.724
15 H4* C 2 H4* C 2 -10.194 8.007 2.005
16 H3* C 2 H3* C 2 -10.684 5.240 2.783
17 1H2* C 2 1H2* C 2 -8.461 4.667 3.081
18 2H2* C 2 2H2* C 2 -8.236 4.939 1.357
19 H1* C 2 H1* C 2 -7.514 7.114 1.581
20 1H4 C 2 1H4 C 2 -2.417 6.396 5.386
21 2H4 C 2 2H4 C 2 -3.543 5.928 6.655
22 H5 C 2 H5 C 2 -5.692 5.808 6.537
23 H6 C 2 H6 C 2 -7.746 5.891 5.072
24 1H5* T 3 1H5* T 3 -8.488 5.743 -1.416
25 2H5* T 3 2H5* T 3 -9.183 4.599 -2.564
26 H4* T 3 H4* T 3 -6.726 4.630 -2.776
27 H3* T 3 H3* T 3 -7.991 2.104 -1.869
28 1H2* T 3 1H2* T 3 -6.143 1.457 -0.572
29 2H2* T 3 2H2* T 3 -5.117 1.606 -1.988
30 H1* T 3 H1* T 3 -4.488 3.829 -1.510
31 H3 T 3 H3 T 3 -1.902 3.377 2.092
32 1H5M T 3 1H5M T 3 -6.300 1.277 3.882
33 2H5M T 3 2H5M T 3 -6.977 2.902 3.875
34 3H5M T 3 3H5M T 3 -5.615 2.543 4.913
35 H6 T 3 H6 T 3 -6.632 2.755 1.294
36 1H5* A 4 1H5* A 4 -4.364 2.168 -4.245
37 2H5* A 4 2H5* A 4 -4.199 1.009 -5.535
38 H4* A 4 H4* A 4 -2.033 1.450 -4.446
39 H3* A 4 H3* A 4 -3.089 -1.348 -4.091
40 1H2* A 4 1H2* A 4 -1.816 -1.666 -2.144
41 2H2* A 4 2H2* A 4 -0.379 -1.067 -2.970
42 H1* A 4 H1* A 4 -0.629 1.101 -2.290
43 H8 A 4 H8 A 4 -3.723 -0.037 -0.388
44 1H6 A 4 1H6 A 4 0.053 -0.111 4.634
45 2H6 A 4 2H6 A 4 -1.573 -0.493 4.092
46 H2 A 4 H2 A 4 2.594 0.264 1.073
47 1H5* T 5 1H5* T 5 1.402 -0.711 -4.390
48 2H5* T 5 2H5* T 5 1.940 -1.645 -5.775
49 H4* T 5 H4* T 5 3.709 -1.643 -4.128
50 H3* T 5 H3* T 5 2.421 -4.185 -4.805
51 1H2* T 5 1H2* T 5 2.127 -4.948 -2.734
52 2H2* T 5 2H2* T 5 3.893 -5.011 -2.463
53 H1* T 5 H1* T 5 3.888 -3.020 -1.315
54 H3 T 5 H3 T 5 1.561 -3.510 2.517
55 1H5M T 5 1H5M T 5 -2.426 -2.800 -0.214
56 2H5M T 5 2H5M T 5 -2.323 -4.545 -0.053
57 3H5M T 5 3H5M T 5 -1.997 -3.814 -1.610
58 H6 T 5 H6 T 5 0.339 -3.441 -2.158
59 1H5* T 6 1H5* T 6 6.530 -4.736 -2.828
60 2H5* T 6 2H5* T 6 7.506 -5.714 -3.955
61 H4* T 6 H4* T 6 7.934 -6.630 -1.726
62 H3* T 6 H3* T 6 6.160 -8.287 -3.490
63 1H2* T 6 1H2* T 6 4.880 -9.167 -1.889
64 2H2* T 6 2H2* T 6 6.295 -9.671 -0.951
65 H1* T 6 H1* T 6 6.321 -7.867 0.390
66 H3 T 6 H3 T 6 2.662 -6.936 2.791
67 1H5M T 6 1H5M T 6 1.132 -7.456 -2.447
68 2H5M T 6 2H5M T 6 0.440 -6.090 -1.555
69 3H5M T 6 3H5M T 6 -0.002 -7.723 -1.100
70 H6 T 6 H6 T 6 3.494 -7.436 -1.909
71 1H5* C 7 1H5* C 7 8.730 -9.911 -0.427
72 2H5* C 7 2H5* C 7 9.734 -11.275 -0.894
73 H4* C 7 H4* C 7 9.170 -11.658 1.400
74 H3* C 7 H3* C 7 7.233 -13.246 -0.330
75 1H2* C 7 1H2* C 7 6.025 -13.902 1.598
76 2H2* C 7 2H2* C 7 7.420 -13.724 2.649
77 H1* C 7 H1* C 7 6.842 -11.621 3.202
78 1H4 C 7 1H4 C 7 0.801 -10.255 2.492
79 2H4 C 7 2H4 C 7 0.809 -10.466 0.726
80 H5 C 7 H5 C 7 2.851 -10.813 -0.393
81 H6 C 7 H6 C 7 5.245 -11.473 -0.103
82 H3T C 7 H3T C 7 9.240 -13.985 1.516
83 1H5* G 8 1H5* G 8 -4.003 -11.354 11.678
84 2H5* G 8 2H5* G 8 -3.581 -13.031 11.496
85 H4* G 8 H4* G 8 -1.198 -12.468 12.202
86 H3* G 8 H3* G 8 -2.377 -9.732 12.586
87 1H2* G 8 1H2* G 8 -1.532 -8.943 10.627
88 2H2* G 8 2H2* G 8 0.025 -9.038 11.380
89 H1* G 8 H1* G 8 0.352 -11.194 10.261
90 H8 G 8 H8 G 8 -2.719 -9.569 8.503
91 H1 G 8 H1 G 8 2.306 -10.757 4.686
92 1H2 G 8 1H2 G 8 3.901 -11.643 5.792
93 2H2 G 8 2H2 G 8 3.790 -11.863 7.523
94 H5T G 8 H5T G 8 -3.282 -11.505 13.877
95 1H5* A 9 1H5* A 9 1.932 -9.959 12.745
96 2H5* A 9 2H5* A 9 2.830 -8.921 13.864
97 H4* A 9 H4* A 9 3.871 -8.664 11.799
98 H3* A 9 H3* A 9 2.751 -6.510 12.854
99 1H2* A 9 1H2* A 9 1.821 -5.740 10.863
100 2H2* A 9 2H2* A 9 3.510 -5.436 10.273
101 H1* A 9 H1* A 9 3.555 -7.764 9.290
102 H8 A 9 H8 A 9 -0.214 -6.733 9.583
103 1H6 A 9 1H6 A 9 0.206 -6.473 3.318
104 2H6 A 9 2H6 A 9 -0.850 -6.055 4.633
105 H2 A 9 H2 A 9 4.222 -7.332 4.859
106 1H5* A 10 1H5* A 10 6.757 -5.989 10.800
107 2H5* A 10 2H5* A 10 8.103 -4.939 11.191
108 H4* A 10 H4* A 10 7.338 -4.025 9.136
109 H3* A 10 H3* A 10 6.208 -2.303 11.328
110 1H2* A 10 1H2* A 10 4.630 -1.564 9.844
111 2H2* A 10 2H2* A 10 5.691 -1.066 8.836
112 H1* A 10 H1* A 10 5.797 -3.338 7.644
113 H8 A 10 H8 A 10 2.609 -3.043 9.775
114 1H6 A 10 1H6 A 10 -0.261 -3.426 4.107
115 2H6 A 10 2H6 A 10 -0.674 -3.066 5.771
116 H2 A 10 H2 A 10 3.978 -3.425 3.492
117 1H5* T 11 1H5* T 11 8.894 -1.251 7.848
118 2H5* T 11 2H5* T 11 9.861 0.217 7.980
119 H4* T 11 H4* T 11 9.233 -0.454 5.629
120 H3* T 11 H3* T 11 8.859 2.254 6.588
121 1H2* T 11 1H2* T 11 6.616 2.394 5.815
122 2H2* T 11 2H2* T 11 7.172 2.350 4.214
123 H1* T 11 H1* T 11 6.883 -0.007 3.971
124 H3 T 11 H3 T 11 2.371 0.219 3.778
125 1H5M T 11 1H5M T 11 2.146 1.382 8.396
126 2H5M T 11 2H5M T 11 3.838 1.300 8.923
127 3H5M T 11 3H5M T 11 2.891 -0.171 8.784
128 H6 T 11 H6 T 11 5.645 0.837 7.219
129 1H5* A 12 1H5* A 12 8.525 1.893 2.264
130 2H5* A 12 2H5* A 12 9.425 3.067 1.357
131 H4* A 12 H4* A 12 7.458 2.721 0.388
132 H3* A 12 H3* A 12 7.715 5.484 1.655
133 1H2* A 12 1H2* A 12 5.452 5.854 2.003
134 2H2* A 12 2H2* A 12 5.110 5.661 0.380
135 H1* A 12 H1* A 12 4.562 3.294 0.691
136 H8 A 12 H8 A 12 5.084 4.090 4.341
137 1H6 A 12 1H6 A 12 -1.305 3.573 4.405
138 2H6 A 12 2H6 A 12 -0.100 4.074 5.485
139 H2 A 12 H2 A 12 0.088 3.496 0.294
140 1H5* G 13 1H5* G 13 5.503 5.539 -1.852
141 2H5* G 13 2H5* G 13 5.894 6.628 -3.184
142 H4* G 13 H4* G 13 3.567 6.505 -3.008
143 H3* G 13 H3* G 13 4.588 9.125 -2.032
144 1H2* G 13 1H2* G 13 3.125 9.234 -0.269
145 2H2* G 13 2H2* G 13 1.870 9.417 -1.450
146 H1* G 13 H1* G 13 1.409 7.003 -1.304
147 H8 G 13 H8 G 13 3.743 7.757 1.632
148 H1 G 13 H1 G 13 -2.501 6.709 2.971
149 1H2 G 13 1H2 G 13 -3.593 6.664 1.181
150 2H2 G 13 2H2 G 13 -2.737 6.529 -0.336
151 1H5* G 14 1H5* G 14 0.691 9.119 -4.627
152 2H5* G 14 2H5* G 14 0.249 10.253 -5.890
153 H4* G 14 H4* G 14 -1.330 10.734 -4.264
154 H3* G 14 H3* G 14 0.912 12.719 -3.933
155 1H2* G 14 1H2* G 14 0.274 13.207 -1.751
156 2H2* G 14 2H2* G 14 -1.402 13.423 -2.236
157 H1* G 14 H1* G 14 -1.961 11.256 -1.875
158 H8 G 14 H8 G 14 1.588 11.413 -0.372
159 H1 G 14 H1 G 14 -3.053 9.809 3.748
160 1H2 G 14 1H2 G 14 -5.007 9.880 2.695
161 2H2 G 14 2H2 G 14 -5.059 10.119 0.956
162 H3T G 14 H3T G 14 -1.826 12.927 -4.529
163 1H5* C 15 1H5* NPC 15 -9.729 -10.726 3.089
164 2H5* C 15 2H5* NPC 15 -10.626 -9.198 3.249
165 H4* C 15 H4* NPC 15 -9.271 -9.921 5.321
166 H3* C 15 H3* NPC 15 -9.593 -7.256 4.221
167 1H2* C 15 1H2* NPC 15 -7.346 -6.815 3.984
168 2H2* C 15 2H2* NPC 15 -7.317 -6.704 5.732
169 H1* C 15 H1* NPC 15 -6.601 -8.878 6.057
170 H3 C 15 H3 NPC 15 -2.430 -9.114 5.031
171 1H4 C 15 1H4 NPC 15 -0.986 -9.019 3.059
172 2H4 C 15 2H4 NPC 15 -1.710 -8.447 1.586
173 H5 C 15 H5 NPC 15 -4.010 -8.291 1.241
174 H6 C 15 H6 NPC 15 -6.290 -8.329 2.400
175 H5T C 15 H5T NPC 15 -8.135 -9.574 2.001
176 1H5* T 16 1H5* T 16 -8.716 -7.610 8.967
177 2H5* T 16 2H5* T 16 -9.796 -6.528 9.722
178 H4* T 16 H4* T 16 -7.738 -6.748 11.042
179 H3* T 16 H3* T 16 -8.532 -4.127 10.129
180 1H2* T 16 1H2* T 16 -6.677 -3.532 9.113
181 2H2* T 16 2H2* T 16 -5.845 -3.421 10.625
182 H1* T 16 H1* T 16 -4.919 -5.535 10.477
183 H3 T 16 H3 T 16 -1.879 -5.972 7.227
184 1H5M T 16 1H5M T 16 -6.656 -4.580 4.896
185 2H5M T 16 2H5M T 16 -5.347 -5.243 3.926
186 3H5M T 16 3H5M T 16 -5.305 -3.560 4.484
187 H6 T 16 H6 T 16 -6.556 -4.750 7.317
188 1H5* T 17 1H5* T 17 -5.237 -2.571 12.408
189 2H5* T 17 2H5* T 17 -4.405 -4.100 12.226
190 H4* T 17 H4* T 17 -3.283 -3.628 14.479
191 H3* T 17 H3* T 17 -4.710 -1.397 14.900
192 1H2* T 17 1H2* T 17 -4.508 -0.600 12.587
193 2H2* T 17 2H2* T 17 -3.289 0.396 13.453
194 H1* T 17 H1* T 17 -1.429 -1.033 12.692
195 H3 T 17 H3 T 17 -0.286 -2.758 8.703
196 1H5M T 17 1H5M T 17 -5.436 -2.024 8.100
197 2H5M T 17 2H5M T 17 -4.378 -1.425 6.812
198 3H5M T 17 3H5M T 17 -5.002 -0.326 8.052
199 H6 T 17 H6 T 17 -4.414 -0.959 10.440
200 1H5* G 18 1H5* G 18 -0.215 -0.746 16.104
201 2H5* G 18 2H5* G 18 0.234 0.697 17.161
202 H4* G 18 H4* G 18 1.806 0.387 15.187
203 H3* G 18 H3* G 18 0.301 2.907 15.270
204 1H2* G 18 1H2* G 18 1.277 3.371 12.914
205 2H2* G 18 2H2* G 18 2.540 2.243 13.275
206 H1* G 18 H1* G 18 1.231 0.663 12.013
207 H8 G 18 H8 G 18 -1.506 2.675 13.903
208 H1 G 18 H1 G 18 -2.506 1.655 7.586
209 1H2 G 18 1H2 G 18 -0.803 0.614 6.726
210 2H2 G 18 2H2 G 18 0.403 0.075 7.862
211 1H5* T 19 1H5* T 19 4.432 2.603 13.722
212 2H5* T 19 2H5* T 19 5.466 3.596 14.634
213 H4* T 19 H4* T 19 6.364 3.617 12.461
214 H3* T 19 H3* T 19 5.440 6.203 13.429
215 1H2* T 19 1H2* T 19 3.688 6.278 11.939
216 2H2* T 19 2H2* T 19 4.798 7.054 10.906
217 H1* T 19 H1* T 19 5.523 4.939 9.942
218 H3 T 19 H3 T 19 2.448 4.055 6.548
219 1H5M T 19 1H5M T 19 -0.233 6.048 10.669
220 2H5M T 19 2H5M T 19 -0.310 4.387 11.111
221 3H5M T 19 3H5M T 19 -1.151 4.949 9.629
222 H6 T 19 H6 T 19 2.031 5.049 11.260
223 1H5* C 20 1H5* NPC 20 8.384 5.794 9.948
224 2H5* C 20 2H5* NPC 20 9.657 6.933 9.779
225 H4* C 20 H4* NPC 20 8.819 6.116 7.564
226 H3* C 20 H3* NPC 20 8.460 9.042 8.172
227 1H2* C 20 1H2* NPC 20 6.659 9.264 6.848
228 2H2* C 20 2H2* NPC 20 7.544 8.494 5.507
229 H1* C 20 H1* NPC 20 6.675 6.372 5.936
230 H3 C 20 H3 NPC 20 2.459 7.128 4.823
231 1H4 C 20 1H4 NPC 20 0.378 7.541 5.955
232 2H4 C 20 2H4 NPC 20 0.520 8.352 7.451
233 H5 C 20 H5 NPC 20 2.683 8.222 8.906
234 H6 C 20 H6 NPC 20 5.132 8.120 8.601
235 1H5* C 21 1H5* NPC 21 8.296 10.836 4.689
236 2H5* C 21 2H5* NPC 21 8.260 9.209 3.885
237 H4* C 21 H4* NPC 21 9.548 10.209 2.071
238 H3* C 21 H3* NPC 21 9.697 12.502 3.441
239 1H2* C 21 1H2* NPC 21 7.204 12.920 3.707
240 2H2* C 21 2H2* NPC 21 7.364 13.770 2.126
241 H1* C 21 H1* NPC 21 6.510 11.831 0.962
242 H3 C 21 H3 NPC 21 2.310 11.677 2.309
243 1H4 C 21 1H4 NPC 21 1.042 10.883 3.886
244 2H4 C 21 2H4 NPC 21 1.774 10.811 5.438
245 H5 C 21 H5 NPC 21 4.177 10.484 5.696
246 H6 C 21 H6 NPC 21 6.419 10.837 4.557
247 H3T C 21 H3T NPC 21 10.296 12.183 1.213
Start of MODEL 6
Raw file had 247 H/Q atoms
Start of MODEL 6
1 1H5* C 1 1H5* C 1 -9.131 11.758 9.336
2 2H5* C 1 2H5* C 1 -7.461 11.189 9.262
3 H4* C 1 H4* C 1 -9.475 11.198 6.949
4 H3* C 1 H3* C 1 -9.324 9.138 8.889
5 1H2* C 1 1H2* C 1 -7.219 8.234 8.420
6 2H2* C 1 2H2* C 1 -7.966 7.508 7.072
7 H1* C 1 H1* C 1 -7.272 8.982 5.536
8 1H4 C 1 1H4 C 1 -1.193 10.007 5.717
9 2H4 C 1 2H4 C 1 -1.038 9.939 7.491
10 H5 C 1 H5 C 1 -2.968 9.497 8.787
11 H6 C 1 H6 C 1 -5.480 9.234 8.723
12 H5T C 1 H5T C 1 -7.832 13.504 8.935
13 1H5* C 2 1H5* C 2 -10.875 8.520 4.550
14 2H5* C 2 2H5* C 2 -11.899 7.169 4.130
15 H4* C 2 H4* C 2 -10.317 8.022 2.311
16 H3* C 2 H3* C 2 -10.720 5.216 2.872
17 1H2* C 2 1H2* C 2 -8.487 4.716 3.286
18 2H2* C 2 2H2* C 2 -8.253 4.881 1.538
19 H1* C 2 H1* C 2 -7.538 7.140 1.718
20 1H4 C 2 1H4 C 2 -2.246 6.573 5.183
21 2H4 C 2 2H4 C 2 -3.249 6.187 6.562
22 H5 C 2 H5 C 2 -5.441 5.941 6.589
23 H6 C 2 H6 C 2 -7.557 5.906 5.196
24 1H5* T 3 1H5* T 3 -8.589 5.772 -1.282
25 2H5* T 3 2H5* T 3 -9.320 4.669 -2.447
26 H4* T 3 H4* T 3 -6.850 4.658 -2.588
27 H3* T 3 H3* T 3 -8.262 2.131 -1.986
28 1H2* T 3 1H2* T 3 -6.571 1.431 -0.410
29 2H2* T 3 2H2* T 3 -5.464 1.416 -1.774
30 H1* T 3 H1* T 3 -4.764 3.653 -1.392
31 H3 T 3 H3 T 3 -1.986 3.371 2.046
32 1H5M T 3 1H5M T 3 -5.462 1.518 4.783
33 2H5M T 3 2H5M T 3 -6.932 1.827 3.873
34 3H5M T 3 3H5M T 3 -6.173 3.124 4.801
35 H6 T 3 H6 T 3 -6.736 2.622 1.560
36 1H5* A 4 1H5* A 4 -4.301 2.549 -3.965
37 2H5* A 4 2H5* A 4 -4.128 1.596 -5.430
38 H4* A 4 H4* A 4 -1.952 1.803 -4.422
39 H3* A 4 H3* A 4 -3.125 -0.965 -4.196
40 1H2* A 4 1H2* A 4 -1.970 -1.408 -2.228
41 2H2* A 4 2H2* A 4 -0.444 -1.003 -3.024
42 H1* A 4 H1* A 4 -0.472 1.178 -2.311
43 H8 A 4 H8 A 4 -3.627 0.101 -0.428
44 1H6 A 4 1H6 A 4 0.133 -0.077 4.617
45 2H6 A 4 2H6 A 4 -1.516 -0.376 4.098
46 H2 A 4 H2 A 4 2.651 0.427 1.113
47 1H5* T 5 1H5* T 5 1.327 -0.420 -4.389
48 2H5* T 5 2H5* T 5 2.010 -1.324 -5.734
49 H4* T 5 H4* T 5 3.591 -1.430 -3.861
50 H3* T 5 H3* T 5 2.248 -3.933 -4.704
51 1H2* T 5 1H2* T 5 1.966 -4.775 -2.662
52 2H2* T 5 2H2* T 5 3.707 -4.774 -2.355
53 H1* T 5 H1* T 5 3.659 -2.771 -1.240
54 H3 T 5 H3 T 5 1.400 -3.471 2.571
55 1H5M T 5 1H5M T 5 -2.680 -2.840 -0.232
56 2H5M T 5 2H5M T 5 -2.548 -4.583 -0.026
57 3H5M T 5 3H5M T 5 -2.201 -3.838 -1.585
58 H6 T 5 H6 T 5 0.103 -3.353 -2.090
59 1H5* T 6 1H5* T 6 6.705 -4.649 -2.951
60 2H5* T 6 2H5* T 6 7.388 -5.779 -4.115
61 H4* T 6 H4* T 6 8.000 -6.556 -1.861
62 H3* T 6 H3* T 6 5.975 -8.222 -3.350
63 1H2* T 6 1H2* T 6 5.005 -9.116 -1.558
64 2H2* T 6 2H2* T 6 6.518 -9.406 -0.716
65 H1* T 6 H1* T 6 6.446 -7.575 0.506
66 H3 T 6 H3 T 6 2.738 -6.872 2.917
67 1H5M T 6 1H5M T 6 1.291 -6.774 -2.386
68 2H5M T 6 2H5M T 6 0.201 -6.211 -1.100
69 3H5M T 6 3H5M T 6 0.426 -7.931 -1.391
70 H6 T 6 H6 T 6 3.636 -7.185 -1.824
71 1H5* C 7 1H5* C 7 8.874 -9.760 -0.497
72 2H5* C 7 2H5* C 7 9.707 -11.260 -0.846
73 H4* C 7 H4* C 7 9.233 -11.246 1.514
74 H3* C 7 H3* C 7 7.222 -13.004 0.066
75 1H2* C 7 1H2* C 7 6.217 -13.524 2.144
76 2H2* C 7 2H2* C 7 7.640 -13.083 3.059
77 H1* C 7 H1* C 7 6.876 -10.998 3.357
78 1H4 C 7 1H4 C 7 0.744 -10.147 2.689
79 2H4 C 7 2H4 C 7 0.731 -10.378 0.935
80 H5 C 7 H5 C 7 2.805 -10.533 -0.191
81 H6 C 7 H6 C 7 5.273 -11.036 0.078
82 H3T C 7 H3T C 7 9.392 -13.596 1.794
83 1H5* G 8 1H5* G 8 -3.905 -11.503 11.821
84 2H5* G 8 2H5* G 8 -3.320 -13.159 11.929
85 H4* G 8 H4* G 8 -1.066 -12.412 12.523
86 H3* G 8 H3* G 8 -2.284 -9.710 12.873
87 1H2* G 8 1H2* G 8 -1.496 -8.956 10.869
88 2H2* G 8 2H2* G 8 0.076 -8.979 11.590
89 H1* G 8 H1* G 8 0.436 -11.142 10.489
90 H8 G 8 H8 G 8 -2.745 -9.679 8.808
91 H1 G 8 H1 G 8 2.280 -10.602 4.907
92 1H2 G 8 1H2 G 8 3.934 -11.352 5.999
93 2H2 G 8 2H2 G 8 3.860 -11.588 7.744
94 H5T G 8 H5T G 8 -3.367 -11.270 14.064
95 1H5* A 9 1H5* A 9 1.917 -9.909 12.758
96 2H5* A 9 2H5* A 9 2.866 -9.018 13.939
97 H4* A 9 H4* A 9 3.927 -8.585 11.914
98 H3* A 9 H3* A 9 2.786 -6.470 13.039
99 1H2* A 9 1H2* A 9 1.825 -5.677 11.011
100 2H2* A 9 2H2* A 9 3.507 -5.327 10.481
101 H1* A 9 H1* A 9 3.651 -7.626 9.439
102 H8 A 9 H8 A 9 -0.155 -6.794 9.652
103 1H6 A 9 1H6 A 9 0.300 -6.497 3.398
104 2H6 A 9 2H6 A 9 -0.784 -6.170 4.696
105 H2 A 9 H2 A 9 4.345 -7.127 4.986
106 1H5* A 10 1H5* A 10 6.769 -5.994 10.874
107 2H5* A 10 2H5* A 10 8.116 -4.933 11.187
108 H4* A 10 H4* A 10 7.289 -4.057 9.171
109 H3* A 10 H3* A 10 6.133 -2.285 11.336
110 1H2* A 10 1H2* A 10 4.569 -1.609 9.829
111 2H2* A 10 2H2* A 10 5.637 -1.144 8.796
112 H1* A 10 H1* A 10 5.756 -3.457 7.683
113 H8 A 10 H8 A 10 2.522 -3.035 9.755
114 1H6 A 10 1H6 A 10 -0.277 -3.369 4.064
115 2H6 A 10 2H6 A 10 -0.666 -2.968 5.709
116 H2 A 10 H2 A 10 3.973 -3.404 3.463
117 1H5* T 11 1H5* T 11 8.585 -1.473 7.695
118 2H5* T 11 2H5* T 11 9.802 -0.236 7.972
119 H4* T 11 H4* T 11 9.364 -0.588 5.598
120 H3* T 11 H3* T 11 9.123 2.091 6.567
121 1H2* T 11 1H2* T 11 6.836 2.397 5.956
122 2H2* T 11 2H2* T 11 7.343 2.489 4.346
123 H1* T 11 H1* T 11 6.963 0.207 3.825
124 H3 T 11 H3 T 11 2.444 0.256 3.760
125 1H5M T 11 1H5M T 11 2.776 1.616 8.521
126 2H5M T 11 2H5M T 11 4.052 0.491 8.978
127 3H5M T 11 3H5M T 11 2.461 -0.110 8.524
128 H6 T 11 H6 T 11 5.792 0.759 7.197
129 1H5* A 12 1H5* A 12 8.249 1.730 2.489
130 2H5* A 12 2H5* A 12 9.287 2.596 1.389
131 H4* A 12 H4* A 12 7.387 2.572 0.431
132 H3* A 12 H3* A 12 7.778 5.330 1.696
133 1H2* A 12 1H2* A 12 5.547 5.853 1.974
134 2H2* A 12 2H2* A 12 5.287 5.689 0.305
135 H1* A 12 H1* A 12 4.545 3.370 0.579
136 H8 A 12 H8 A 12 5.057 4.015 4.252
137 1H6 A 12 1H6 A 12 -1.323 3.644 4.359
138 2H6 A 12 2H6 A 12 -0.098 4.011 5.455
139 H2 A 12 H2 A 12 0.001 3.605 0.262
140 1H5* G 13 1H5* G 13 5.646 5.407 -1.989
141 2H5* G 13 2H5* G 13 6.101 6.629 -3.178
142 H4* G 13 H4* G 13 3.776 6.446 -3.097
143 H3* G 13 H3* G 13 4.790 9.025 -2.003
144 1H2* G 13 1H2* G 13 3.127 9.163 -0.409
145 2H2* G 13 2H2* G 13 1.997 9.298 -1.713
146 H1* G 13 H1* G 13 1.522 6.890 -1.505
147 H8 G 13 H8 G 13 3.736 7.662 1.515
148 H1 G 13 H1 G 13 -2.528 6.827 2.774
149 1H2 G 13 1H2 G 13 -3.627 6.804 1.021
150 2H2 G 13 2H2 G 13 -2.839 6.655 -0.512
151 1H5* G 14 1H5* G 14 1.043 8.989 -4.477
152 2H5* G 14 2H5* G 14 0.528 9.865 -5.887
153 H4* G 14 H4* G 14 -1.098 10.602 -4.489
154 H3* G 14 H3* G 14 1.159 12.520 -3.779
155 1H2* G 14 1H2* G 14 0.063 13.194 -1.884
156 2H2* G 14 2H2* G 14 -1.497 13.206 -2.653
157 H1* G 14 H1* G 14 -1.959 11.013 -2.070
158 H8 G 14 H8 G 14 1.597 11.292 -0.598
159 H1 G 14 H1 G 14 -3.002 9.891 3.659
160 1H2 G 14 1H2 G 14 -4.952 9.978 2.710
161 2H2 G 14 2H2 G 14 -5.057 10.099 0.970
162 H3T G 14 H3T G 14 -1.361 12.781 -5.044
163 1H5* C 15 1H5* NPC 15 -9.860 -10.867 3.049
164 2H5* C 15 2H5* NPC 15 -10.974 -9.525 3.294
165 H4* C 15 H4* NPC 15 -9.464 -9.952 5.312
166 H3* C 15 H3* NPC 15 -9.729 -7.305 4.048
167 1H2* C 15 1H2* NPC 15 -7.454 -6.810 4.171
168 2H2* C 15 2H2* NPC 15 -7.639 -6.915 5.924
169 H1* C 15 H1* NPC 15 -6.936 -9.113 6.070
170 H3 C 15 H3 NPC 15 -2.652 -9.374 5.212
171 1H4 C 15 1H4 NPC 15 -1.134 -9.083 3.356
172 2H4 C 15 2H4 NPC 15 -1.852 -8.691 1.830
173 H5 C 15 H5 NPC 15 -4.096 -8.251 1.470
174 H6 C 15 H6 NPC 15 -6.413 -8.263 2.500
175 H5T C 15 H5T NPC 15 -8.493 -9.390 1.956
176 1H5* T 16 1H5* T 16 -8.977 -7.678 8.773
177 2H5* T 16 2H5* T 16 -9.931 -6.423 9.547
178 H4* T 16 H4* T 16 -7.821 -6.929 10.793
179 H3* T 16 H3* T 16 -8.516 -4.263 10.014
180 1H2* T 16 1H2* T 16 -6.645 -3.740 8.920
181 2H2* T 16 2H2* T 16 -5.785 -3.673 10.439
182 H1* T 16 H1* T 16 -5.030 -5.858 10.352
183 H3 T 16 H3 T 16 -1.857 -6.347 7.191
184 1H5M T 16 1H5M T 16 -6.430 -4.561 4.713
185 2H5M T 16 2H5M T 16 -5.155 -5.345 3.775
186 3H5M T 16 3H5M T 16 -4.954 -3.699 4.365
187 H6 T 16 H6 T 16 -6.462 -4.877 7.088
188 1H5* T 17 1H5* T 17 -5.460 -2.793 12.405
189 2H5* T 17 2H5* T 17 -4.525 -4.242 12.001
190 H4* T 17 H4* T 17 -3.276 -3.843 14.263
191 H3* T 17 H3* T 17 -4.718 -1.612 14.785
192 1H2* T 17 1H2* T 17 -4.639 -0.859 12.429
193 2H2* T 17 2H2* T 17 -3.438 0.205 13.226
194 H1* T 17 H1* T 17 -1.546 -1.227 12.537
195 H3 T 17 H3 T 17 -0.301 -2.719 8.537
196 1H5M T 17 1H5M T 17 -5.624 -1.812 8.163
197 2H5M T 17 2H5M T 17 -4.624 -1.932 6.726
198 3H5M T 17 3H5M T 17 -4.859 -0.381 7.528
199 H6 T 17 H6 T 17 -4.540 -1.162 10.273
200 1H5* G 18 1H5* G 18 -0.180 -1.050 15.813
201 2H5* G 18 2H5* G 18 0.310 0.256 16.937
202 H4* G 18 H4* G 18 1.927 0.109 15.007
203 H3* G 18 H3* G 18 0.351 2.583 15.175
204 1H2* G 18 1H2* G 18 1.296 3.178 12.837
205 2H2* G 18 2H2* G 18 2.613 2.096 13.154
206 H1* G 18 H1* G 18 1.350 0.550 11.791
207 H8 G 18 H8 G 18 -1.446 2.340 13.778
208 H1 G 18 H1 G 18 -2.557 1.560 7.456
209 1H2 G 18 1H2 G 18 -0.999 0.744 6.478
210 2H2 G 18 2H2 G 18 0.377 0.205 7.369
211 1H5* T 19 1H5* T 19 4.561 2.471 13.529
212 2H5* T 19 2H5* T 19 5.497 3.529 14.539
213 H4* T 19 H4* T 19 6.470 3.740 12.391
214 H3* T 19 H3* T 19 5.267 6.178 13.381
215 1H2* T 19 1H2* T 19 3.590 6.178 11.864
216 2H2* T 19 2H2* T 19 4.660 7.013 10.854
217 H1* T 19 H1* T 19 5.547 4.987 9.855
218 H3 T 19 H3 T 19 2.466 3.834 6.497
219 1H5M T 19 1H5M T 19 -0.387 5.817 10.408
220 2H5M T 19 2H5M T 19 -0.150 4.307 11.205
221 3H5M T 19 3H5M T 19 -1.110 4.370 9.703
222 H6 T 19 H6 T 19 2.031 4.881 11.192
223 1H5* C 20 1H5* NPC 20 8.208 5.934 10.025
224 2H5* C 20 2H5* NPC 20 9.544 7.048 9.855
225 H4* C 20 H4* NPC 20 8.772 6.284 7.639
226 H3* C 20 H3* NPC 20 8.347 9.182 8.268
227 1H2* C 20 1H2* NPC 20 6.526 9.406 6.978
228 2H2* C 20 2H2* NPC 20 7.420 8.728 5.585
229 H1* C 20 H1* NPC 20 6.649 6.570 5.907
230 H3 C 20 H3 NPC 20 2.420 7.096 4.741
231 1H4 C 20 1H4 NPC 20 0.292 7.450 5.848
232 2H4 C 20 2H4 NPC 20 0.366 8.104 7.414
233 H5 C 20 H5 NPC 20 2.513 8.115 8.846
234 H6 C 20 H6 NPC 20 4.942 8.137 8.602
235 1H5* C 21 1H5* NPC 21 8.189 10.818 4.681
236 2H5* C 21 2H5* NPC 21 8.271 9.157 3.919
237 H4* C 21 H4* NPC 21 9.442 10.168 2.103
238 H3* C 21 H3* NPC 21 9.627 12.485 3.468
239 1H2* C 21 1H2* NPC 21 7.174 13.105 3.645
240 2H2* C 21 2H2* NPC 21 7.407 13.737 1.975
241 H1* C 21 H1* NPC 21 6.394 11.786 1.020
242 H3 C 21 H3 NPC 21 2.244 11.351 2.398
243 1H4 C 21 1H4 NPC 21 1.026 10.731 4.317
244 2H4 C 21 2H4 NPC 21 1.934 10.827 5.773
245 H5 C 21 H5 NPC 21 4.235 10.842 5.952
246 H6 C 21 H6 NPC 21 6.372 11.165 4.756
247 H3T C 21 H3T NPC 21 10.392 12.174 1.384
Start of MODEL 7
Raw file had 247 H/Q atoms
Start of MODEL 7
1 1H5* C 1 1H5* C 1 -9.022 11.343 9.618
2 2H5* C 1 2H5* C 1 -7.399 10.712 9.412
3 H4* C 1 H4* C 1 -9.341 11.290 7.125
4 H3* C 1 H3* C 1 -9.481 9.030 8.753
5 1H2* C 1 1H2* C 1 -7.310 8.208 8.431
6 2H2* C 1 2H2* C 1 -8.020 7.446 7.061
7 H1* C 1 H1* C 1 -7.313 8.973 5.546
8 1H4 C 1 1H4 C 1 -1.188 9.768 5.692
9 2H4 C 1 2H4 C 1 -1.013 9.498 7.437
10 H5 C 1 H5 C 1 -2.946 9.087 8.726
11 H6 C 1 H6 C 1 -5.444 8.949 8.689
12 H5T C 1 H5T C 1 -7.451 12.997 9.594
13 1H5* C 2 1H5* C 2 -11.369 8.175 4.303
14 2H5* C 2 2H5* C 2 -11.959 6.558 4.035
15 H4* C 2 H4* C 2 -10.480 7.807 2.233
16 H3* C 2 H3* C 2 -10.662 4.949 2.725
17 1H2* C 2 1H2* C 2 -8.411 4.618 3.164
18 2H2* C 2 2H2* C 2 -8.147 4.863 1.448
19 H1* C 2 H1* C 2 -7.602 7.164 1.711
20 1H4 C 2 1H4 C 2 -2.379 6.257 5.285
21 2H4 C 2 2H4 C 2 -3.482 5.820 6.577
22 H5 C 2 H5 C 2 -5.618 5.740 6.566
23 H6 C 2 H6 C 2 -7.721 5.867 5.149
24 1H5* T 3 1H5* T 3 -8.408 5.555 -1.577
25 2H5* T 3 2H5* T 3 -9.161 4.353 -2.557
26 H4* T 3 H4* T 3 -6.711 4.361 -2.823
27 H3* T 3 H3* T 3 -8.091 1.866 -1.995
28 1H2* T 3 1H2* T 3 -6.353 1.258 -0.490
29 2H2* T 3 2H2* T 3 -5.291 1.136 -1.880
30 H1* T 3 H1* T 3 -4.520 3.365 -1.634
31 H3 T 3 H3 T 3 -1.800 3.244 1.940
32 1H5M T 3 1H5M T 3 -6.833 1.967 3.671
33 2H5M T 3 2H5M T 3 -6.226 3.444 4.421
34 3H5M T 3 3H5M T 3 -5.443 1.912 4.753
35 H6 T 3 H6 T 3 -6.566 2.662 1.339
36 1H5* A 4 1H5* A 4 -4.304 2.240 -3.883
37 2H5* A 4 2H5* A 4 -4.047 1.408 -5.373
38 H4* A 4 H4* A 4 -1.919 1.471 -4.304
39 H3* A 4 H3* A 4 -3.181 -1.263 -4.088
40 1H2* A 4 1H2* A 4 -2.011 -1.685 -2.087
41 2H2* A 4 2H2* A 4 -0.482 -1.294 -2.893
42 H1* A 4 H1* A 4 -0.520 0.912 -2.253
43 H8 A 4 H8 A 4 -3.610 -0.153 -0.225
44 1H6 A 4 1H6 A 4 0.359 0.163 4.673
45 2H6 A 4 2H6 A 4 -1.289 -0.312 4.286
46 H2 A 4 H2 A 4 2.706 0.492 1.074
47 1H5* T 5 1H5* T 5 1.083 -0.659 -4.267
48 2H5* T 5 2H5* T 5 1.874 -1.442 -5.641
49 H4* T 5 H4* T 5 3.405 -1.556 -3.738
50 H3* T 5 H3* T 5 2.158 -4.113 -4.650
51 1H2* T 5 1H2* T 5 1.889 -4.997 -2.638
52 2H2* T 5 2H2* T 5 3.617 -4.913 -2.301
53 H1* T 5 H1* T 5 3.462 -2.917 -1.174
54 H3 T 5 H3 T 5 1.237 -3.288 2.613
55 1H5M T 5 1H5M T 5 -2.899 -3.112 -0.139
56 2H5M T 5 2H5M T 5 -2.674 -4.837 0.135
57 3H5M T 5 3H5M T 5 -2.392 -4.160 -1.457
58 H6 T 5 H6 T 5 -0.074 -3.712 -2.019
59 1H5* T 6 1H5* T 6 6.643 -4.712 -3.117
60 2H5* T 6 2H5* T 6 7.331 -5.951 -4.206
61 H4* T 6 H4* T 6 7.811 -6.566 -1.842
62 H3* T 6 H3* T 6 5.935 -8.311 -3.401
63 1H2* T 6 1H2* T 6 4.871 -9.179 -1.591
64 2H2* T 6 2H2* T 6 6.371 -9.428 -0.723
65 H1* T 6 H1* T 6 6.314 -7.515 0.400
66 H3 T 6 H3 T 6 2.636 -6.865 2.969
67 1H5M T 6 1H5M T 6 0.212 -8.124 -1.198
68 2H5M T 6 2H5M T 6 1.041 -7.027 -2.285
69 3H5M T 6 3H5M T 6 -0.005 -6.381 -1.025
70 H6 T 6 H6 T 6 3.388 -7.330 -1.814
71 1H5* C 7 1H5* C 7 8.741 -9.568 -0.403
72 2H5* C 7 2H5* C 7 9.719 -11.009 -0.675
73 H4* C 7 H4* C 7 9.150 -11.062 1.659
74 H3* C 7 H3* C 7 7.123 -12.810 0.170
75 1H2* C 7 1H2* C 7 6.121 -13.294 2.244
76 2H2* C 7 2H2* C 7 7.537 -12.864 3.157
77 H1* C 7 H1* C 7 6.787 -10.742 3.437
78 1H4 C 7 1H4 C 7 0.644 -10.104 2.705
79 2H4 C 7 2H4 C 7 0.665 -10.406 0.969
80 H5 C 7 H5 C 7 2.737 -10.664 -0.158
81 H6 C 7 H6 C 7 5.191 -11.047 0.138
82 H3T C 7 H3T C 7 9.290 -13.392 1.867
83 1H5* G 8 1H5* G 8 -4.160 -11.201 11.754
84 2H5* G 8 2H5* G 8 -3.736 -12.906 11.647
85 H4* G 8 H4* G 8 -1.387 -12.316 12.350
86 H3* G 8 H3* G 8 -2.532 -9.585 12.750
87 1H2* G 8 1H2* G 8 -1.654 -8.809 10.794
88 2H2* G 8 2H2* G 8 -0.102 -8.907 11.532
89 H1* G 8 H1* G 8 0.197 -11.069 10.387
90 H8 G 8 H8 G 8 -2.929 -9.501 8.723
91 H1 G 8 H1 G 8 2.178 -10.321 4.881
92 1H2 G 8 1H2 G 8 3.802 -11.107 5.965
93 2H2 G 8 2H2 G 8 3.710 -11.422 7.687
94 H5T G 8 H5T G 8 -3.237 -11.386 13.959
95 1H5* A 9 1H5* A 9 1.644 -9.863 12.673
96 2H5* A 9 2H5* A 9 2.577 -9.104 13.950
97 H4* A 9 H4* A 9 3.757 -8.607 12.049
98 H3* A 9 H3* A 9 2.676 -6.473 13.187
99 1H2* A 9 1H2* A 9 1.814 -5.527 11.206
100 2H2* A 9 2H2* A 9 3.512 -5.235 10.728
101 H1* A 9 H1* A 9 3.591 -7.435 9.541
102 H8 A 9 H8 A 9 -0.226 -6.539 9.806
103 1H6 A 9 1H6 A 9 0.229 -6.423 3.526
104 2H6 A 9 2H6 A 9 -0.853 -5.942 4.784
105 H2 A 9 H2 A 9 4.199 -7.175 5.100
106 1H5* A 10 1H5* A 10 6.538 -6.087 10.865
107 2H5* A 10 2H5* A 10 8.000 -5.148 11.143
108 H4* A 10 H4* A 10 7.292 -4.239 9.124
109 H3* A 10 H3* A 10 6.319 -2.321 11.224
110 1H2* A 10 1H2* A 10 4.737 -1.623 9.739
111 2H2* A 10 2H2* A 10 5.812 -1.184 8.700
112 H1* A 10 H1* A 10 5.816 -3.514 7.619
113 H8 A 10 H8 A 10 2.667 -3.023 9.706
114 1H6 A 10 1H6 A 10 -0.270 -3.212 4.057
115 2H6 A 10 2H6 A 10 -0.578 -2.883 5.732
116 H2 A 10 H2 A 10 3.980 -3.348 3.395
117 1H5* T 11 1H5* T 11 9.283 -1.322 7.617
118 2H5* T 11 2H5* T 11 10.130 0.166 7.912
119 H4* T 11 H4* T 11 9.667 -0.413 5.470
120 H3* T 11 H3* T 11 9.249 2.256 6.460
121 1H2* T 11 1H2* T 11 6.948 2.396 5.790
122 2H2* T 11 2H2* T 11 7.495 2.429 4.160
123 H1* T 11 H1* T 11 7.235 0.085 3.780
124 H3 T 11 H3 T 11 2.664 0.346 3.736
125 1H5M T 11 1H5M T 11 2.585 1.260 8.347
126 2H5M T 11 2H5M T 11 4.266 1.122 8.874
127 3H5M T 11 3H5M T 11 3.263 -0.320 8.632
128 H6 T 11 H6 T 11 6.059 0.724 7.141
129 1H5* A 12 1H5* A 12 8.878 2.148 1.929
130 2H5* A 12 2H5* A 12 9.614 3.560 1.208
131 H4* A 12 H4* A 12 7.640 2.962 0.238
132 H3* A 12 H3* A 12 7.794 5.694 1.581
133 1H2* A 12 1H2* A 12 5.513 5.988 1.944
134 2H2* A 12 2H2* A 12 5.189 5.830 0.293
135 H1* A 12 H1* A 12 4.749 3.427 0.519
136 H8 A 12 H8 A 12 5.210 4.081 4.220
137 1H6 A 12 1H6 A 12 -1.162 3.635 4.245
138 2H6 A 12 2H6 A 12 0.094 3.945 5.345
139 H2 A 12 H2 A 12 0.183 3.624 0.134
140 1H5* G 13 1H5* G 13 5.517 5.718 -1.831
141 2H5* G 13 2H5* G 13 5.952 6.753 -3.205
142 H4* G 13 H4* G 13 3.633 6.765 -3.098
143 H3* G 13 H3* G 13 4.686 9.283 -1.967
144 1H2* G 13 1H2* G 13 3.098 9.386 -0.265
145 2H2* G 13 2H2* G 13 1.931 9.594 -1.524
146 H1* G 13 H1* G 13 1.414 7.186 -1.405
147 H8 G 13 H8 G 13 3.724 7.818 1.575
148 H1 G 13 H1 G 13 -2.507 6.685 2.876
149 1H2 G 13 1H2 G 13 -3.613 6.688 1.158
150 2H2 G 13 2H2 G 13 -2.849 6.596 -0.393
151 1H5* G 14 1H5* G 14 1.041 9.581 -4.936
152 2H5* G 14 2H5* G 14 0.664 10.881 -6.011
153 H4* G 14 H4* G 14 -1.103 10.796 -4.445
154 H3* G 14 H3* G 14 0.718 13.146 -3.830
155 1H2* G 14 1H2* G 14 -0.220 13.407 -1.755
156 2H2* G 14 2H2* G 14 -1.841 13.285 -2.357
157 H1* G 14 H1* G 14 -1.924 10.963 -2.066
158 H8 G 14 H8 G 14 1.530 11.594 -0.514
159 H1 G 14 H1 G 14 -2.988 9.752 3.665
160 1H2 G 14 1H2 G 14 -4.957 9.804 2.669
161 2H2 G 14 2H2 G 14 -5.004 9.842 0.909
162 H3T G 14 H3T G 14 -1.962 12.874 -4.764
163 1H5* C 15 1H5* NPC 15 -9.684 -11.396 3.326
164 2H5* C 15 2H5* NPC 15 -11.008 -10.212 3.492
165 H4* C 15 H4* NPC 15 -9.541 -10.306 5.537
166 H3* C 15 H3* NPC 15 -10.126 -7.786 4.188
167 1H2* C 15 1H2* NPC 15 -7.959 -7.103 3.998
168 2H2* C 15 2H2* NPC 15 -8.005 -6.912 5.730
169 H1* C 15 H1* NPC 15 -7.067 -8.995 6.207
170 H3 C 15 H3 NPC 15 -2.798 -9.004 5.268
171 1H4 C 15 1H4 NPC 15 -1.329 -8.864 3.347
172 2H4 C 15 2H4 NPC 15 -2.091 -8.413 1.868
173 H5 C 15 H5 NPC 15 -4.355 -8.438 1.473
174 H6 C 15 H6 NPC 15 -6.665 -8.566 2.530
175 H5T C 15 H5T NPC 15 -8.531 -9.799 2.165
176 1H5* T 16 1H5* T 16 -9.048 -8.015 8.867
177 2H5* T 16 2H5* T 16 -10.075 -6.845 9.694
178 H4* T 16 H4* T 16 -7.851 -7.173 10.863
179 H3* T 16 H3* T 16 -8.760 -4.542 10.065
180 1H2* T 16 1H2* T 16 -6.892 -3.913 8.968
181 2H2* T 16 2H2* T 16 -6.058 -3.849 10.514
182 H1* T 16 H1* T 16 -5.214 -5.996 10.366
183 H3 T 16 H3 T 16 -1.928 -5.978 7.282
184 1H5M T 16 1H5M T 16 -6.590 -5.159 4.595
185 2H5M T 16 2H5M T 16 -5.035 -5.239 3.779
186 3H5M T 16 3H5M T 16 -5.563 -3.726 4.503
187 H6 T 16 H6 T 16 -6.685 -5.069 7.125
188 1H5* T 17 1H5* T 17 -5.082 -3.074 12.119
189 2H5* T 17 2H5* T 17 -4.358 -4.692 12.165
190 H4* T 17 H4* T 17 -3.262 -4.062 14.348
191 H3* T 17 H3* T 17 -4.768 -1.883 14.775
192 1H2* T 17 1H2* T 17 -4.573 -1.039 12.473
193 2H2* T 17 2H2* T 17 -3.379 -0.009 13.325
194 H1* T 17 H1* T 17 -1.483 -1.416 12.604
195 H3 T 17 H3 T 17 -0.193 -2.742 8.580
196 1H5M T 17 1H5M T 17 -5.451 -2.319 8.012
197 2H5M T 17 2H5M T 17 -4.441 -1.690 6.718
198 3H5M T 17 3H5M T 17 -5.066 -0.610 7.955
199 H6 T 17 H6 T 17 -4.512 -1.398 10.321
200 1H5* G 18 1H5* G 18 -0.219 -1.062 15.714
201 2H5* G 18 2H5* G 18 0.129 0.333 16.834
202 H4* G 18 H4* G 18 1.861 0.123 14.986
203 H3* G 18 H3* G 18 0.286 2.601 15.037
204 1H2* G 18 1H2* G 18 1.284 3.143 12.716
205 2H2* G 18 2H2* G 18 2.611 2.079 13.092
206 H1* G 18 H1* G 18 1.382 0.512 11.709
207 H8 G 18 H8 G 18 -1.487 2.279 13.633
208 H1 G 18 H1 G 18 -2.368 1.476 7.278
209 1H2 G 18 1H2 G 18 -0.738 0.554 6.382
210 2H2 G 18 2H2 G 18 0.629 0.191 7.375
211 1H5* T 19 1H5* T 19 4.521 2.467 13.592
212 2H5* T 19 2H5* T 19 5.467 3.562 14.580
213 H4* T 19 H4* T 19 6.483 3.661 12.456
214 H3* T 19 H3* T 19 5.232 6.130 13.379
215 1H2* T 19 1H2* T 19 3.762 6.267 11.660
216 2H2* T 19 2H2* T 19 4.994 6.992 10.799
217 H1* T 19 H1* T 19 5.759 4.898 9.831
218 H3 T 19 H3 T 19 2.675 3.806 6.395
219 1H5M T 19 1H5M T 19 -0.287 5.792 10.057
220 2H5M T 19 2H5M T 19 0.041 4.436 11.095
221 3H5M T 19 3H5M T 19 -0.868 4.176 9.598
222 H6 T 19 H6 T 19 2.233 4.826 11.115
223 1H5* C 20 1H5* NPC 20 8.493 6.009 10.065
224 2H5* C 20 2H5* NPC 20 9.539 7.431 10.014
225 H4* C 20 H4* NPC 20 9.011 6.413 7.753
226 H3* C 20 H3* NPC 20 8.431 9.294 8.247
227 1H2* C 20 1H2* NPC 20 6.659 9.384 6.811
228 2H2* C 20 2H2* NPC 20 7.678 8.609 5.523
229 H1* C 20 H1* NPC 20 6.876 6.490 5.912
230 H3 C 20 H3 NPC 20 2.605 7.127 4.695
231 1H4 C 20 1H4 NPC 20 0.489 7.413 5.803
232 2H4 C 20 2H4 NPC 20 0.591 8.137 7.332
233 H5 C 20 H5 NPC 20 2.744 8.084 8.815
234 H6 C 20 H6 NPC 20 5.157 8.110 8.544
235 1H5* C 21 1H5* NPC 21 8.206 10.625 4.789
236 2H5* C 21 2H5* NPC 21 8.549 9.136 3.804
237 H4* C 21 H4* NPC 21 9.640 10.500 2.200
238 H3* C 21 H3* NPC 21 9.449 12.674 3.930
239 1H2* C 21 1H2* NPC 21 7.010 13.286 3.587
240 2H2* C 21 2H2* NPC 21 7.529 13.847 1.966
241 H1* C 21 H1* NPC 21 6.575 11.859 0.961
242 H3 C 21 H3 NPC 21 2.303 11.497 2.301
243 1H4 C 21 1H4 NPC 21 1.069 10.908 4.202
244 2H4 C 21 2H4 NPC 21 2.020 10.837 5.627
245 H5 C 21 H5 NPC 21 4.273 10.787 5.800
246 H6 C 21 H6 NPC 21 6.434 11.212 4.647
247 H3T C 21 H3T NPC 21 10.731 12.715 2.297
Start of MODEL 8
Raw file had 247 H/Q atoms
Start of MODEL 8
1 1H5* C 1 1H5* C 1 -8.380 12.632 8.347
2 2H5* C 1 2H5* C 1 -9.624 11.626 9.072
3 H4* C 1 H4* C 1 -9.311 11.215 6.610
4 H3* C 1 H3* C 1 -9.498 9.019 8.360
5 1H2* C 1 1H2* C 1 -7.448 7.644 7.141
6 2H2* C 1 2H2* C 1 -7.220 8.602 8.568
7 H1* C 1 H1* C 1 -6.989 9.202 5.641
8 1H4 C 1 1H4 C 1 -0.767 9.800 7.676
9 2H4 C 1 2H4 C 1 -0.990 10.095 5.934
10 H5 C 1 H5 C 1 -2.760 9.189 8.945
11 H6 C 1 H6 C 1 -5.280 9.067 8.830
12 H5T C 1 H5T C 1 -7.909 10.270 9.847
13 1H5* C 2 1H5* C 2 -10.674 8.967 3.984
14 2H5* C 2 2H5* C 2 -11.727 7.865 3.132
15 H4* C 2 H4* C 2 -9.717 7.875 1.890
16 H3* C 2 H3* C 2 -9.948 5.365 3.553
17 1H2* C 2 1H2* C 2 -7.811 5.161 1.521
18 2H2* C 2 2H2* C 2 -7.765 4.885 3.268
19 H1* C 2 H1* C 2 -7.203 7.426 1.760
20 1H4 C 2 1H4 C 2 -2.749 6.429 6.461
21 2H4 C 2 2H4 C 2 -1.843 6.954 5.037
22 H5 C 2 H5 C 2 -5.012 6.171 6.549
23 H6 C 2 H6 C 2 -7.111 6.171 5.186
24 1H5* T 3 1H5* T 3 -9.140 4.964 -0.998
25 2H5* T 3 2H5* T 3 -9.804 3.489 -1.667
26 H4* T 3 H4* T 3 -7.447 4.062 -2.461
27 H3* T 3 H3* T 3 -8.186 1.391 -1.475
28 1H2* T 3 1H2* T 3 -5.366 1.172 -1.607
29 2H2* T 3 2H2* T 3 -6.312 1.153 -0.102
30 H1* T 3 H1* T 3 -4.849 3.439 -1.374
31 H3 T 3 H3 T 3 -2.031 3.434 2.117
32 1H5M T 3 1H5M T 3 -5.667 2.869 5.176
33 2H5M T 3 2H5M T 3 -7.079 2.835 4.126
34 3H5M T 3 3H5M T 3 -6.148 1.365 4.400
35 H6 T 3 H6 T 3 -6.762 2.593 1.586
36 1H5* A 4 1H5* A 4 -4.557 2.015 -3.932
37 2H5* A 4 2H5* A 4 -4.267 0.882 -5.262
38 H4* A 4 H4* A 4 -2.162 1.471 -4.157
39 H3* A 4 H3* A 4 -3.047 -1.394 -3.932
40 1H2* A 4 1H2* A 4 -0.402 -1.132 -2.700
41 2H2* A 4 2H2* A 4 -1.909 -1.686 -1.935
42 H1* A 4 H1* A 4 -0.674 1.025 -2.052
43 H8 A 4 H8 A 4 -3.708 -0.161 -0.146
44 1H6 A 4 1H6 A 4 0.082 -0.193 4.896
45 2H6 A 4 2H6 A 4 -1.561 -0.490 4.406
46 H2 A 4 H2 A 4 2.547 0.291 1.320
47 1H5* T 5 1H5* T 5 1.428 -0.534 -4.198
48 2H5* T 5 2H5* T 5 2.092 -1.539 -5.494
49 H4* T 5 H4* T 5 3.644 -1.482 -3.625
50 H3* T 5 H3* T 5 2.394 -4.013 -4.484
51 1H2* T 5 1H2* T 5 3.857 -4.800 -2.127
52 2H2* T 5 2H2* T 5 2.120 -4.905 -2.451
53 H1* T 5 H1* T 5 3.674 -2.870 -0.946
54 H3 T 5 H3 T 5 1.154 -3.542 2.718
55 1H5M T 5 1H5M T 5 -2.464 -4.949 -0.194
56 2H5M T 5 2H5M T 5 -2.752 -3.215 -0.147
57 3H5M T 5 3H5M T 5 -2.163 -3.966 -1.629
58 H6 T 5 H6 T 5 0.213 -3.540 -2.019
59 1H5* T 6 1H5* T 6 6.873 -4.629 -3.462
60 2H5* T 6 2H5* T 6 7.635 -5.963 -4.322
61 H4* T 6 H4* T 6 7.872 -6.342 -1.906
62 H3* T 6 H3* T 6 5.897 -8.180 -3.283
63 1H2* T 6 1H2* T 6 6.651 -9.044 -0.565
64 2H2* T 6 2H2* T 6 5.120 -8.979 -1.382
65 H1* T 6 H1* T 6 6.406 -6.928 0.361
66 H3 T 6 H3 T 6 2.696 -6.835 2.836
67 1H5M T 6 1H5M T 6 0.423 -8.201 -1.412
68 2H5M T 6 2H5M T 6 0.032 -6.501 -1.168
69 3H5M T 6 3H5M T 6 1.157 -6.984 -2.442
70 H6 T 6 H6 T 6 3.534 -7.196 -1.905
71 1H5* C 7 1H5* C 7 9.011 -9.554 -0.616
72 2H5* C 7 2H5* C 7 9.863 -11.058 -0.924
73 H4* C 7 H4* C 7 9.311 -10.872 1.482
74 H3* C 7 H3* C 7 7.761 -12.958 -0.086
75 1H2* C 7 1H2* C 7 7.513 -13.031 2.898
76 2H2* C 7 2H2* C 7 6.304 -13.372 1.676
77 H1* C 7 H1* C 7 6.898 -10.883 3.117
78 1H4 C 7 1H4 C 7 0.794 -10.234 0.565
79 2H4 C 7 2H4 C 7 0.837 -10.031 2.327
80 H5 C 7 H5 C 7 2.899 -10.604 -0.566
81 H6 C 7 H6 C 7 5.354 -11.072 -0.223
82 H3T C 7 H3T C 7 8.982 -14.309 1.191
83 1H5* G 8 1H5* G 8 -3.814 -12.250 12.540
84 2H5* G 8 2H5* G 8 -3.983 -11.754 10.860
85 H4* G 8 H4* G 8 -1.343 -12.917 11.891
86 H3* G 8 H3* G 8 -2.357 -10.155 12.383
87 1H2* G 8 1H2* G 8 0.050 -9.436 11.248
88 2H2* G 8 2H2* G 8 -1.485 -9.310 10.475
89 H1* G 8 H1* G 8 0.408 -11.480 10.018
90 H8 G 8 H8 G 8 -2.738 -9.895 8.416
91 H1 G 8 H1 G 8 2.315 -10.546 4.507
92 1H2 G 8 1H2 G 8 3.807 -11.815 7.304
93 2H2 G 8 2H2 G 8 4.012 -11.318 5.622
94 H5T G 8 H5T G 8 -4.662 -13.844 11.073
95 1H5* A 9 1H5* A 9 2.022 -10.239 12.519
96 2H5* A 9 2H5* A 9 2.699 -9.335 13.865
97 H4* A 9 H4* A 9 3.959 -8.716 11.987
98 H3* A 9 H3* A 9 2.675 -6.726 13.089
99 1H2* A 9 1H2* A 9 3.423 -5.379 10.665
100 2H2* A 9 2H2* A 9 1.769 -5.869 11.101
101 H1* A 9 H1* A 9 3.809 -7.524 9.479
102 H8 A 9 H8 A 9 -0.070 -7.032 9.664
103 1H6 A 9 1H6 A 9 0.269 -6.719 3.430
104 2H6 A 9 2H6 A 9 -0.720 -6.248 4.763
105 H2 A 9 H2 A 9 4.389 -7.208 4.936
106 1H5* A 10 1H5* A 10 6.441 -6.241 10.710
107 2H5* A 10 2H5* A 10 7.909 -5.321 10.874
108 H4* A 10 H4* A 10 7.029 -4.277 8.965
109 H3* A 10 H3* A 10 6.100 -2.510 11.230
110 1H2* A 10 1H2* A 10 5.402 -1.262 8.840
111 2H2* A 10 2H2* A 10 4.416 -1.839 9.923
112 H1* A 10 H1* A 10 5.458 -3.498 7.608
113 H8 A 10 H8 A 10 2.366 -3.196 9.869
114 1H6 A 10 1H6 A 10 -0.653 -3.560 4.251
115 2H6 A 10 2H6 A 10 -1.035 -3.111 5.886
116 H2 A 10 H2 A 10 3.606 -3.444 3.574
117 1H5* T 11 1H5* T 11 8.857 -1.567 7.504
118 2H5* T 11 2H5* T 11 9.896 -0.174 7.855
119 H4* T 11 H4* T 11 9.262 -0.423 5.413
120 H3* T 11 H3* T 11 9.035 2.060 6.869
121 1H2* T 11 1H2* T 11 7.290 2.765 4.721
122 2H2* T 11 2H2* T 11 6.787 2.434 6.313
123 H1* T 11 H1* T 11 6.845 0.490 3.964
124 H3 T 11 H3 T 11 2.358 0.176 3.987
125 1H5M T 11 1H5M T 11 3.936 0.483 9.227
126 2H5M T 11 2H5M T 11 2.564 1.467 8.695
127 3H5M T 11 3H5M T 11 2.424 -0.271 8.696
128 H6 T 11 H6 T 11 5.732 0.741 7.396
129 1H5* A 12 1H5* A 12 8.454 1.723 2.810
130 2H5* A 12 2H5* A 12 9.421 2.627 1.682
131 H4* A 12 H4* A 12 7.440 2.209 0.738
132 H3* A 12 H3* A 12 7.830 5.100 1.552
133 1H2* A 12 1H2* A 12 5.273 5.250 0.212
134 2H2* A 12 2H2* A 12 5.570 5.647 1.838
135 H1* A 12 H1* A 12 4.631 2.995 0.787
136 H8 A 12 H8 A 12 5.086 4.024 4.302
137 1H6 A 12 1H6 A 12 -1.344 3.922 4.391
138 2H6 A 12 2H6 A 12 -0.131 4.185 5.529
139 H2 A 12 H2 A 12 0.033 3.553 0.352
140 1H5* G 13 1H5* G 13 5.617 4.696 -2.042
141 2H5* G 13 2H5* G 13 6.192 5.698 -3.380
142 H4* G 13 H4* G 13 3.768 5.691 -3.392
143 H3* G 13 H3* G 13 5.098 8.278 -2.708
144 1H2* G 13 1H2* G 13 2.460 9.022 -2.247
145 2H2* G 13 2H2* G 13 3.693 8.739 -1.058
146 H1* G 13 H1* G 13 1.638 6.718 -1.893
147 H8 G 13 H8 G 13 4.010 7.501 1.032
148 H1 G 13 H1 G 13 -2.212 6.940 2.596
149 1H2 G 13 1H2 G 13 -2.707 6.423 -0.674
150 2H2 G 13 2H2 G 13 -3.413 6.932 0.825
151 1H5* G 14 1H5* G 14 1.140 8.388 -4.220
152 2H5* G 14 2H5* G 14 0.900 9.286 -5.707
153 H4* G 14 H4* G 14 -1.036 9.845 -4.448
154 H3* G 14 H3* G 14 1.056 12.003 -4.118
155 1H2* G 14 1H2* G 14 -1.141 12.829 -2.435
156 2H2* G 14 2H2* G 14 0.524 12.487 -1.990
157 H1* G 14 H1* G 14 -1.853 10.730 -1.935
158 H8 G 14 H8 G 14 1.753 10.478 -0.566
159 H1 G 14 H1 G 14 -2.848 10.277 3.907
160 1H2 G 14 1H2 G 14 -4.942 10.753 1.182
161 2H2 G 14 2H2 G 14 -4.828 10.491 2.923
162 H3T G 14 H3T G 14 -0.513 12.008 -5.751
163 1H5* C 15 1H5* NPC 15 -8.831 -10.327 2.548
164 2H5* C 15 2H5* NPC 15 -10.450 -9.654 2.707
165 H4* C 15 H4* NPC 15 -9.713 -9.799 4.943
166 H3* C 15 H3* NPC 15 -9.983 -7.090 4.132
167 1H2* C 15 1H2* NPC 15 -7.774 -6.318 5.408
168 2H2* C 15 2H2* NPC 15 -7.744 -6.696 3.667
169 H1* C 15 H1* NPC 15 -6.941 -8.354 6.087
170 H3 C 15 H3 NPC 15 -2.704 -9.035 5.138
171 1H4 C 15 1H4 NPC 15 -2.026 -8.758 1.689
172 2H4 C 15 2H4 NPC 15 -1.224 -9.110 3.168
173 H5 C 15 H5 NPC 15 -4.235 -8.457 1.326
174 H6 C 15 H6 NPC 15 -6.513 -8.260 2.382
175 H5T C 15 H5T NPC 15 -9.448 -7.589 2.270
176 1H5* T 16 1H5* T 16 -8.847 -7.628 8.670
177 2H5* T 16 2H5* T 16 -9.906 -6.656 9.676
178 H4* T 16 H4* T 16 -7.797 -7.006 10.801
179 H3* T 16 H3* T 16 -8.524 -4.268 10.347
180 1H2* T 16 1H2* T 16 -5.816 -3.676 10.478
181 2H2* T 16 2H2* T 16 -6.782 -3.836 8.993
182 H1* T 16 H1* T 16 -5.037 -5.802 10.448
183 H3 T 16 H3 T 16 -1.724 -6.104 7.330
184 1H5M T 16 1H5M T 16 -4.980 -5.717 3.880
185 2H5M T 16 2H5M T 16 -6.317 -4.840 4.637
186 3H5M T 16 3H5M T 16 -4.817 -4.018 4.210
187 H6 T 16 H6 T 16 -6.414 -4.947 7.187
188 1H5* T 17 1H5* T 17 -5.058 -2.874 12.278
189 2H5* T 17 2H5* T 17 -4.771 -4.551 12.804
190 H4* T 17 H4* T 17 -3.534 -3.738 14.750
191 H3* T 17 H3* T 17 -4.834 -1.421 15.047
192 1H2* T 17 1H2* T 17 -3.360 0.232 13.476
193 2H2* T 17 2H2* T 17 -4.637 -0.787 12.728
194 H1* T 17 H1* T 17 -1.582 -1.279 12.797
195 H3 T 17 H3 T 17 -0.515 -2.768 8.717
196 1H5M T 17 1H5M T 17 -4.724 -1.095 7.109
197 2H5M T 17 2H5M T 17 -5.527 -2.403 7.953
198 3H5M T 17 3H5M T 17 -5.600 -0.758 8.581
199 H6 T 17 H6 T 17 -4.638 -1.162 10.645
200 1H5* G 18 1H5* G 18 -0.213 -1.018 15.562
201 2H5* G 18 2H5* G 18 0.372 0.256 16.686
202 H4* G 18 H4* G 18 1.934 0.101 14.744
203 H3* G 18 H3* G 18 0.434 2.570 14.985
204 1H2* G 18 1H2* G 18 2.635 2.139 12.893
205 2H2* G 18 2H2* G 18 1.269 3.206 12.654
206 H1* G 18 H1* G 18 1.339 0.626 11.546
207 H8 G 18 H8 G 18 -1.377 2.316 13.674
208 H1 G 18 H1 G 18 -2.722 1.742 7.372
209 1H2 G 18 1H2 G 18 0.129 0.570 6.985
210 2H2 G 18 2H2 G 18 -1.413 0.982 6.338
211 1H5* T 19 1H5* T 19 5.012 2.818 13.678
212 2H5* T 19 2H5* T 19 5.754 4.111 14.608
213 H4* T 19 H4* T 19 6.558 4.254 12.339
214 H3* T 19 H3* T 19 5.027 6.593 13.287
215 1H2* T 19 1H2* T 19 4.751 7.248 10.607
216 2H2* T 19 2H2* T 19 3.575 6.611 11.617
217 H1* T 19 H1* T 19 5.554 5.155 9.835
218 H3 T 19 H3 T 19 2.412 3.926 6.570
219 1H5M T 19 1H5M T 19 -0.495 5.791 10.502
220 2H5M T 19 2H5M T 19 -1.075 4.256 9.830
221 3H5M T 19 3H5M T 19 -0.119 4.308 11.322
222 H6 T 19 H6 T 19 2.097 5.073 11.257
223 1H5* C 20 1H5* NPC 20 8.104 6.219 9.651
224 2H5* C 20 2H5* NPC 20 9.136 7.626 9.854
225 H4* C 20 H4* NPC 20 9.120 6.940 7.479
226 H3* C 20 H3* NPC 20 8.112 9.600 8.309
227 1H2* C 20 1H2* NPC 20 7.558 9.461 5.469
228 2H2* C 20 2H2* NPC 20 6.450 9.788 6.837
229 H1* C 20 H1* NPC 20 6.927 7.216 5.338
230 H3 C 20 H3 NPC 20 2.650 7.175 4.399
231 1H4 C 20 1H4 NPC 20 0.580 7.789 7.213
232 2H4 C 20 2H4 NPC 20 0.513 7.372 5.566
233 H5 C 20 H5 NPC 20 2.673 8.031 8.529
234 H6 C 20 H6 NPC 20 5.114 8.181 8.318
235 1H5* C 21 1H5* NPC 21 9.011 9.891 4.155
236 2H5* C 21 2H5* NPC 21 10.326 11.026 3.952
237 H4* C 21 H4* NPC 21 9.025 11.430 2.153
238 H3* C 21 H3* NPC 21 8.598 13.562 4.066
239 1H2* C 21 1H2* NPC 21 6.711 13.945 1.722
240 2H2* C 21 2H2* NPC 21 6.192 13.722 3.430
241 H1* C 21 H1* NPC 21 6.135 11.690 1.198
242 H3 C 21 H3 NPC 21 2.034 11.118 2.807
243 1H4 C 21 1H4 NPC 21 1.933 11.021 6.308
244 2H4 C 21 2H4 NPC 21 0.959 10.743 4.911
245 H5 C 21 H5 NPC 21 4.173 11.391 6.332
246 H6 C 21 H6 NPC 21 6.319 11.690 4.802
247 H3T C 21 H3T NPC 21 8.961 14.804 2.411
Start of MODEL 9
Raw file had 247 H/Q atoms
Start of MODEL 9
1 1H5* C 1 1H5* C 1 -8.779 12.328 8.600
2 2H5* C 1 2H5* C 1 -9.734 11.062 9.323
3 H4* C 1 H4* C 1 -9.462 10.916 6.779
4 H3* C 1 H3* C 1 -9.534 8.622 8.432
5 1H2* C 1 1H2* C 1 -7.491 7.393 7.026
6 2H2* C 1 2H2* C 1 -7.202 8.258 8.518
7 H1* C 1 H1* C 1 -7.123 9.076 5.622
8 1H4 C 1 1H4 C 1 -0.888 9.514 7.553
9 2H4 C 1 2H4 C 1 -1.046 10.017 5.853
10 H5 C 1 H5 C 1 -2.780 8.905 8.775
11 H6 C 1 H6 C 1 -5.267 8.781 8.776
12 H5T C 1 H5T C 1 -7.751 10.034 9.899
13 1H5* C 2 1H5* C 2 -10.616 8.714 4.032
14 2H5* C 2 2H5* C 2 -11.651 7.656 3.098
15 H4* C 2 H4* C 2 -9.693 7.570 1.875
16 H3* C 2 H3* C 2 -9.630 5.155 3.690
17 1H2* C 2 1H2* C 2 -7.800 5.189 1.316
18 2H2* C 2 2H2* C 2 -7.512 4.721 3.045
19 H1* C 2 H1* C 2 -7.144 7.355 1.671
20 1H4 C 2 1H4 C 2 -2.641 6.035 6.279
21 2H4 C 2 2H4 C 2 -1.773 6.624 4.846
22 H5 C 2 H5 C 2 -4.983 5.929 6.390
23 H6 C 2 H6 C 2 -7.042 5.989 5.020
24 1H5* T 3 1H5* T 3 -8.929 4.914 -0.645
25 2H5* T 3 2H5* T 3 -9.732 3.586 -1.478
26 H4* T 3 H4* T 3 -7.508 4.062 -2.468
27 H3* T 3 H3* T 3 -8.140 1.400 -1.508
28 1H2* T 3 1H2* T 3 -5.349 1.080 -1.637
29 2H2* T 3 2H2* T 3 -6.246 1.156 -0.134
30 H1* T 3 H1* T 3 -4.718 3.339 -1.485
31 H3 T 3 H3 T 3 -1.907 3.400 2.048
32 1H5M T 3 1H5M T 3 -5.658 3.239 5.046
33 2H5M T 3 2H5M T 3 -7.011 2.841 3.988
34 3H5M T 3 3H5M T 3 -5.945 1.588 4.494
35 H6 T 3 H6 T 3 -6.654 2.642 1.538
36 1H5* A 4 1H5* A 4 -4.565 2.101 -3.556
37 2H5* A 4 2H5* A 4 -4.235 1.347 -5.114
38 H4* A 4 H4* A 4 -2.132 1.542 -4.028
39 H3* A 4 H3* A 4 -3.101 -1.325 -3.966
40 1H2* A 4 1H2* A 4 -0.473 -1.232 -2.778
41 2H2* A 4 2H2* A 4 -1.945 -1.793 -2.011
42 H1* A 4 H1* A 4 -0.629 0.888 -1.978
43 H8 A 4 H8 A 4 -3.688 -0.212 -0.034
44 1H6 A 4 1H6 A 4 0.168 -0.302 4.975
45 2H6 A 4 2H6 A 4 -1.458 -0.672 4.460
46 H2 A 4 H2 A 4 2.597 0.158 1.403
47 1H5* T 5 1H5* T 5 1.332 -0.500 -4.351
48 2H5* T 5 2H5* T 5 2.011 -1.411 -5.692
49 H4* T 5 H4* T 5 3.601 -1.475 -3.827
50 H3* T 5 H3* T 5 2.278 -4.022 -4.658
51 1H2* T 5 1H2* T 5 3.903 -4.735 -2.342
52 2H2* T 5 2H2* T 5 2.158 -4.847 -2.567
53 H1* T 5 H1* T 5 3.777 -2.756 -1.241
54 H3 T 5 H3 T 5 1.537 -3.467 2.675
55 1H5M T 5 1H5M T 5 -2.323 -4.689 0.395
56 2H5M T 5 2H5M T 5 -2.476 -3.071 -0.324
57 3H5M T 5 3H5M T 5 -1.979 -4.461 -1.341
58 H6 T 5 H6 T 5 0.241 -3.570 -2.012
59 1H5* T 6 1H5* T 6 6.472 -4.444 -3.165
60 2H5* T 6 2H5* T 6 7.458 -5.608 -4.038
61 H4* T 6 H4* T 6 7.719 -6.104 -1.653
62 H3* T 6 H3* T 6 5.874 -8.034 -3.107
63 1H2* T 6 1H2* T 6 6.471 -8.935 -0.390
64 2H2* T 6 2H2* T 6 5.013 -8.851 -1.287
65 H1* T 6 H1* T 6 6.161 -6.836 0.589
66 H3 T 6 H3 T 6 2.194 -6.759 2.857
67 1H5M T 6 1H5M T 6 0.353 -8.097 -1.572
68 2H5M T 6 2H5M T 6 -0.258 -6.528 -1.042
69 3H5M T 6 3H5M T 6 0.929 -6.623 -2.383
70 H6 T 6 H6 T 6 3.363 -7.059 -1.822
71 1H5* C 7 1H5* C 7 8.990 -9.569 -0.431
72 2H5* C 7 2H5* C 7 9.800 -11.092 -0.820
73 H4* C 7 H4* C 7 9.185 -10.895 1.608
74 H3* C 7 H3* C 7 8.417 -13.200 -0.013
75 1H2* C 7 1H2* C 7 6.528 -13.678 2.022
76 2H2* C 7 2H2* C 7 6.156 -13.088 0.447
77 H1* C 7 H1* C 7 6.630 -11.485 2.961
78 1H4 C 7 1H4 C 7 0.634 -10.121 0.422
79 2H4 C 7 2H4 C 7 0.612 -9.925 2.169
80 H5 C 7 H5 C 7 2.653 -10.485 -0.669
81 H6 C 7 H6 C 7 5.119 -11.040 -0.376
82 H3T C 7 H3T C 7 8.710 -14.241 2.017
83 1H5* G 8 1H5* G 8 -3.851 -12.222 12.354
84 2H5* G 8 2H5* G 8 -4.069 -11.773 10.657
85 H4* G 8 H4* G 8 -1.309 -12.665 11.750
86 H3* G 8 H3* G 8 -2.584 -9.980 12.281
87 1H2* G 8 1H2* G 8 -0.244 -9.067 11.242
88 2H2* G 8 2H2* G 8 -1.725 -9.007 10.410
89 H1* G 8 H1* G 8 0.316 -11.031 9.945
90 H8 G 8 H8 G 8 -2.880 -9.531 8.277
91 H1 G 8 H1 G 8 2.179 -10.479 4.428
92 1H2 G 8 1H2 G 8 3.596 -11.612 7.293
93 2H2 G 8 2H2 G 8 3.835 -11.354 5.568
94 H5T G 8 H5T G 8 -4.456 -13.971 10.908
95 1H5* A 9 1H5* A 9 1.668 -10.238 12.179
96 2H5* A 9 2H5* A 9 2.629 -9.642 13.503
97 H4* A 9 H4* A 9 3.746 -8.867 11.573
98 H3* A 9 H3* A 9 2.615 -6.876 12.859
99 1H2* A 9 1H2* A 9 3.420 -5.502 10.443
100 2H2* A 9 2H2* A 9 1.761 -5.817 10.977
101 H1* A 9 H1* A 9 3.392 -7.623 9.151
102 H8 A 9 H8 A 9 -0.369 -6.633 9.683
103 1H6 A 9 1H6 A 9 -0.176 -6.395 3.364
104 2H6 A 9 2H6 A 9 -1.257 -5.921 4.634
105 H2 A 9 H2 A 9 3.798 -7.322 4.837
106 1H5* A 10 1H5* A 10 6.622 -6.285 10.667
107 2H5* A 10 2H5* A 10 8.037 -5.379 11.044
108 H4* A 10 H4* A 10 7.315 -4.309 9.066
109 H3* A 10 H3* A 10 6.400 -2.543 11.356
110 1H2* A 10 1H2* A 10 5.771 -1.175 9.015
111 2H2* A 10 2H2* A 10 4.759 -1.800 10.005
112 H1* A 10 H1* A 10 5.831 -3.425 7.715
113 H8 A 10 H8 A 10 2.687 -3.136 9.855
114 1H6 A 10 1H6 A 10 -0.217 -3.436 4.184
115 2H6 A 10 2H6 A 10 -0.605 -3.058 5.845
116 H2 A 10 H2 A 10 4.044 -3.364 3.550
117 1H5* T 11 1H5* T 11 8.932 -1.544 7.646
118 2H5* T 11 2H5* T 11 10.113 -0.254 7.900
119 H4* T 11 H4* T 11 9.203 -0.337 5.547
120 H3* T 11 H3* T 11 9.109 2.144 7.070
121 1H2* T 11 1H2* T 11 7.350 2.795 4.855
122 2H2* T 11 2H2* T 11 6.797 2.534 6.444
123 H1* T 11 H1* T 11 6.926 0.455 4.206
124 H3 T 11 H3 T 11 2.432 0.169 4.146
125 1H5M T 11 1H5M T 11 3.188 1.786 9.004
126 2H5M T 11 2H5M T 11 2.158 0.382 8.819
127 3H5M T 11 3H5M T 11 3.834 0.174 9.352
128 H6 T 11 H6 T 11 5.772 0.844 7.590
129 1H5* A 12 1H5* A 12 8.532 1.704 2.940
130 2H5* A 12 2H5* A 12 9.538 2.613 1.813
131 H4* A 12 H4* A 12 7.591 2.172 0.795
132 H3* A 12 H3* A 12 7.857 5.075 1.624
133 1H2* A 12 1H2* A 12 5.362 5.150 0.216
134 2H2* A 12 2H2* A 12 5.606 5.565 1.818
135 H1* A 12 H1* A 12 4.744 2.879 0.779
136 H8 A 12 H8 A 12 5.174 3.911 4.344
137 1H6 A 12 1H6 A 12 -1.225 3.681 4.343
138 2H6 A 12 2H6 A 12 -0.050 3.997 5.519
139 H2 A 12 H2 A 12 0.179 3.452 0.320
140 1H5* G 13 1H5* G 13 5.805 4.755 -2.273
141 2H5* G 13 2H5* G 13 6.411 5.884 -3.481
142 H4* G 13 H4* G 13 4.000 5.869 -3.506
143 H3* G 13 H3* G 13 5.258 8.434 -2.547
144 1H2* G 13 1H2* G 13 2.486 8.985 -2.322
145 2H2* G 13 2H2* G 13 3.624 8.775 -1.036
146 H1* G 13 H1* G 13 1.804 6.610 -1.950
147 H8 G 13 H8 G 13 4.088 7.450 0.970
148 H1 G 13 H1 G 13 -2.141 6.885 2.430
149 1H2 G 13 1H2 G 13 -2.534 6.562 -0.909
150 2H2 G 13 2H2 G 13 -3.304 6.834 0.629
151 1H5* G 14 1H5* G 14 1.420 8.706 -4.804
152 2H5* G 14 2H5* G 14 1.231 10.091 -5.825
153 H4* G 14 H4* G 14 -0.808 9.771 -4.519
154 H3* G 14 H3* G 14 0.803 12.252 -3.693
155 1H2* G 14 1H2* G 14 -1.960 12.082 -2.613
156 2H2* G 14 2H2* G 14 -0.447 12.537 -1.877
157 H1* G 14 H1* G 14 -1.793 9.898 -2.005
158 H8 G 14 H8 G 14 1.741 10.419 -0.606
159 H1 G 14 H1 G 14 -2.872 10.251 3.891
160 1H2 G 14 1H2 G 14 -4.996 10.376 1.179
161 2H2 G 14 2H2 G 14 -4.846 10.267 2.931
162 H3T G 14 H3T G 14 -0.427 12.151 -5.687
163 1H5* C 15 1H5* NPC 15 -9.523 -10.758 2.835
164 2H5* C 15 2H5* NPC 15 -10.975 -9.821 3.130
165 H4* C 15 H4* NPC 15 -9.857 -10.056 5.233
166 H3* C 15 H3* NPC 15 -10.211 -7.412 4.312
167 1H2* C 15 1H2* NPC 15 -7.893 -6.610 5.433
168 2H2* C 15 2H2* NPC 15 -8.001 -7.024 3.730
169 H1* C 15 H1* NPC 15 -7.121 -8.667 6.103
170 H3 C 15 H3 NPC 15 -2.873 -8.984 5.037
171 1H4 C 15 1H4 NPC 15 -2.301 -8.689 1.578
172 2H4 C 15 2H4 NPC 15 -1.460 -9.095 3.046
173 H5 C 15 H5 NPC 15 -4.575 -8.681 1.257
174 H6 C 15 H6 NPC 15 -6.842 -8.640 2.399
175 H5T C 15 H5T NPC 15 -9.824 -8.003 2.402
176 1H5* T 16 1H5* T 16 -8.928 -7.835 8.932
177 2H5* T 16 2H5* T 16 -10.046 -6.759 9.770
178 H4* T 16 H4* T 16 -7.972 -7.076 11.016
179 H3* T 16 H3* T 16 -8.749 -4.372 10.491
180 1H2* T 16 1H2* T 16 -6.041 -3.696 10.631
181 2H2* T 16 2H2* T 16 -6.992 -3.809 9.174
182 H1* T 16 H1* T 16 -5.153 -5.801 10.499
183 H3 T 16 H3 T 16 -2.142 -5.887 7.184
184 1H5M T 16 1H5M T 16 -6.098 -5.668 4.147
185 2H5M T 16 2H5M T 16 -6.956 -4.378 4.965
186 3H5M T 16 3H5M T 16 -5.442 -4.048 4.176
187 H6 T 16 H6 T 16 -6.939 -5.054 7.372
188 1H5* T 17 1H5* T 17 -5.038 -2.672 12.218
189 2H5* T 17 2H5* T 17 -4.693 -4.403 12.393
190 H4* T 17 H4* T 17 -3.437 -3.891 14.526
191 H3* T 17 H3* T 17 -4.634 -1.508 14.862
192 1H2* T 17 1H2* T 17 -3.032 0.113 13.434
193 2H2* T 17 2H2* T 17 -4.306 -0.758 12.555
194 H1* T 17 H1* T 17 -1.314 -1.459 12.715
195 H3 T 17 H3 T 17 -0.152 -2.771 8.621
196 1H5M T 17 1H5M T 17 -4.757 -0.770 7.602
197 2H5M T 17 2H5M T 17 -4.702 -2.509 7.141
198 3H5M T 17 3H5M T 17 -5.572 -1.969 8.593
199 H6 T 17 H6 T 17 -4.377 -1.417 10.524
200 1H5* G 18 1H5* G 18 0.095 -1.030 15.632
201 2H5* G 18 2H5* G 18 0.415 0.349 16.727
202 H4* G 18 H4* G 18 2.138 0.204 14.872
203 H3* G 18 H3* G 18 0.631 2.695 15.082
204 1H2* G 18 1H2* G 18 2.855 2.261 13.026
205 2H2* G 18 2H2* G 18 1.462 3.290 12.728
206 H1* G 18 H1* G 18 1.591 0.726 11.636
207 H8 G 18 H8 G 18 -1.154 2.299 13.783
208 H1 G 18 H1 G 18 -2.622 1.695 7.545
209 1H2 G 18 1H2 G 18 0.165 0.591 6.993
210 2H2 G 18 2H2 G 18 -1.424 0.998 6.472
211 1H5* T 19 1H5* T 19 4.982 2.966 13.653
212 2H5* T 19 2H5* T 19 5.785 4.185 14.615
213 H4* T 19 H4* T 19 6.586 4.460 12.375
214 H3* T 19 H3* T 19 4.910 6.735 13.291
215 1H2* T 19 1H2* T 19 4.814 7.382 10.618
216 2H2* T 19 2H2* T 19 3.586 6.772 11.529
217 H1* T 19 H1* T 19 5.606 5.277 9.847
218 H3 T 19 H3 T 19 2.501 3.916 6.592
219 1H5M T 19 1H5M T 19 -0.343 5.810 10.608
220 2H5M T 19 2H5M T 19 -1.017 4.388 9.819
221 3H5M T 19 3H5M T 19 -0.054 4.292 11.297
222 H6 T 19 H6 T 19 2.135 5.130 11.255
223 1H5* C 20 1H5* NPC 20 8.215 6.776 9.944
224 2H5* C 20 2H5* NPC 20 9.158 8.258 10.033
225 H4* C 20 H4* NPC 20 9.129 7.438 7.711
226 H3* C 20 H3* NPC 20 7.808 10.041 8.292
227 1H2* C 20 1H2* NPC 20 7.517 9.565 5.425
228 2H2* C 20 2H2* NPC 20 6.283 9.845 6.667
229 H1* C 20 H1* NPC 20 7.087 7.202 5.503
230 H3 C 20 H3 NPC 20 2.800 7.160 4.283
231 1H4 C 20 1H4 NPC 20 0.638 7.664 6.990
232 2H4 C 20 2H4 NPC 20 0.614 7.266 5.342
233 H5 C 20 H5 NPC 20 2.661 7.957 8.419
234 H6 C 20 H6 NPC 20 5.058 8.240 8.274
235 1H5* C 21 1H5* NPC 21 9.062 10.119 4.177
236 2H5* C 21 2H5* NPC 21 10.240 11.427 4.005
237 H4* C 21 H4* NPC 21 8.959 11.361 2.099
238 H3* C 21 H3* NPC 21 8.652 13.703 3.739
239 1H2* C 21 1H2* NPC 21 6.625 14.040 1.528
240 2H2* C 21 2H2* NPC 21 6.215 13.857 3.272
241 H1* C 21 H1* NPC 21 6.106 11.716 1.153
242 H3 C 21 H3 NPC 21 1.949 11.350 2.834
243 1H4 C 21 1H4 NPC 21 1.875 11.318 6.293
244 2H4 C 21 2H4 NPC 21 0.899 11.067 4.913
245 H5 C 21 H5 NPC 21 4.136 11.693 6.286
246 H6 C 21 H6 NPC 21 6.276 11.868 4.717
247 H3T C 21 H3T NPC 21 8.990 14.757 1.919
Start of MODEL 10
Raw file had 247 H/Q atoms
Start of MODEL 10
1 1H5* C 1 1H5* C 1 -8.274 12.125 8.734
2 2H5* C 1 2H5* C 1 -9.238 10.878 9.565
3 H4* C 1 H4* C 1 -9.408 10.860 7.022
4 H3* C 1 H3* C 1 -9.368 8.508 8.514
5 1H2* C 1 1H2* C 1 -7.441 7.277 7.016
6 2H2* C 1 2H2* C 1 -7.110 8.077 8.451
7 H1* C 1 H1* C 1 -7.110 8.873 5.530
8 1H4 C 1 1H4 C 1 -0.891 9.338 7.359
9 2H4 C 1 2H4 C 1 -1.006 9.823 5.648
10 H5 C 1 H5 C 1 -2.734 8.920 8.669
11 H6 C 1 H6 C 1 -5.204 8.798 8.641
12 H5T C 1 H5T C 1 -7.345 9.726 9.882
13 1H5* C 2 1H5* C 2 -10.821 8.622 4.140
14 2H5* C 2 2H5* C 2 -11.825 7.494 3.298
15 H4* C 2 H4* C 2 -9.882 7.571 2.003
16 H3* C 2 H3* C 2 -9.870 5.058 3.606
17 1H2* C 2 1H2* C 2 -7.968 5.131 1.385
18 2H2* C 2 2H2* C 2 -7.713 4.611 3.068
19 H1* C 2 H1* C 2 -7.356 7.287 1.767
20 1H4 C 2 1H4 C 2 -2.695 6.074 6.208
21 2H4 C 2 2H4 C 2 -1.866 6.738 4.820
22 H5 C 2 H5 C 2 -4.988 5.849 6.373
23 H6 C 2 H6 C 2 -7.109 5.810 5.088
24 1H5* T 3 1H5* T 3 -9.142 5.031 -0.768
25 2H5* T 3 2H5* T 3 -9.808 3.702 -1.635
26 H4* T 3 H4* T 3 -7.536 4.302 -2.476
27 H3* T 3 H3* T 3 -8.139 1.604 -1.546
28 1H2* T 3 1H2* T 3 -5.346 1.366 -1.681
29 2H2* T 3 2H2* T 3 -6.291 1.347 -0.169
30 H1* T 3 H1* T 3 -4.857 3.717 -1.472
31 H3 T 3 H3 T 3 -1.934 3.711 1.965
32 1H5M T 3 1H5M T 3 -5.368 3.032 5.123
33 2H5M T 3 2H5M T 3 -6.862 3.127 4.213
34 3H5M T 3 3H5M T 3 -5.988 1.600 4.341
35 H6 T 3 H6 T 3 -6.691 2.746 1.569
36 1H5* A 4 1H5* A 4 -4.598 2.191 -3.776
37 2H5* A 4 2H5* A 4 -4.278 1.333 -5.191
38 H4* A 4 H4* A 4 -2.209 1.722 -4.076
39 H3* A 4 H3* A 4 -3.052 -1.184 -4.042
40 1H2* A 4 1H2* A 4 -0.453 -1.050 -2.721
41 2H2* A 4 2H2* A 4 -2.001 -1.538 -1.997
42 H1* A 4 H1* A 4 -0.702 1.115 -2.015
43 H8 A 4 H8 A 4 -3.763 0.013 -0.139
44 1H6 A 4 1H6 A 4 -0.008 0.104 4.980
45 2H6 A 4 2H6 A 4 -1.618 -0.285 4.460
46 H2 A 4 H2 A 4 2.519 0.332 1.398
47 1H5* T 5 1H5* T 5 1.377 -0.351 -4.112
48 2H5* T 5 2H5* T 5 2.150 -1.237 -5.498
49 H4* T 5 H4* T 5 3.632 -1.385 -3.561
50 H3* T 5 H3* T 5 2.313 -3.859 -4.554
51 1H2* T 5 1H2* T 5 3.756 -4.715 -2.188
52 2H2* T 5 2H2* T 5 2.005 -4.755 -2.545
53 H1* T 5 H1* T 5 3.684 -2.752 -1.028
54 H3 T 5 H3 T 5 1.268 -3.268 2.755
55 1H5M T 5 1H5M T 5 -2.557 -4.484 0.250
56 2H5M T 5 2H5M T 5 -2.682 -2.808 -0.210
57 3H5M T 5 3H5M T 5 -2.172 -4.017 -1.418
58 H6 T 5 H6 T 5 0.148 -3.415 -1.923
59 1H5* T 6 1H5* T 6 6.796 -4.542 -2.968
60 2H5* T 6 2H5* T 6 7.528 -5.624 -4.048
61 H4* T 6 H4* T 6 8.053 -6.410 -1.750
62 H3* T 6 H3* T 6 6.143 -8.038 -3.465
63 1H2* T 6 1H2* T 6 6.315 -9.403 -0.831
64 2H2* T 6 2H2* T 6 4.959 -8.912 -1.725
65 H1* T 6 H1* T 6 6.439 -7.492 0.434
66 H3 T 6 H3 T 6 2.734 -6.581 2.933
67 1H5M T 6 1H5M T 6 0.041 -7.347 -0.857
68 2H5M T 6 2H5M T 6 0.553 -5.855 -1.580
69 3H5M T 6 3H5M T 6 1.102 -7.443 -2.209
70 H6 T 6 H6 T 6 3.552 -7.128 -1.843
71 1H5* C 7 1H5* C 7 8.744 -9.697 -0.514
72 2H5* C 7 2H5* C 7 9.677 -11.095 -0.990
73 H4* C 7 H4* C 7 9.188 -11.141 1.392
74 H3* C 7 H3* C 7 8.692 -13.421 -0.180
75 1H2* C 7 1H2* C 7 6.388 -14.079 1.159
76 2H2* C 7 2H2* C 7 6.303 -13.102 -0.248
77 H1* C 7 H1* C 7 6.489 -12.224 2.607
78 1H4 C 7 1H4 C 7 0.699 -9.844 0.484
79 2H4 C 7 2H4 C 7 0.787 -9.734 2.233
80 H5 C 7 H5 C 7 2.647 -10.405 -0.776
81 H6 C 7 H6 C 7 4.960 -11.290 -0.653
82 H3T C 7 H3T C 7 8.569 -14.458 1.846
83 1H5* G 8 1H5* G 8 -3.605 -12.525 12.538
84 2H5* G 8 2H5* G 8 -3.994 -12.004 10.911
85 H4* G 8 H4* G 8 -1.152 -12.792 11.717
86 H3* G 8 H3* G 8 -2.553 -10.151 12.134
87 1H2* G 8 1H2* G 8 -0.004 -9.395 11.238
88 2H2* G 8 2H2* G 8 -1.481 -9.129 10.447
89 H1* G 8 H1* G 8 0.406 -11.329 9.902
90 H8 G 8 H8 G 8 -2.695 -9.517 8.285
91 H1 G 8 H1 G 8 2.250 -10.487 4.322
92 1H2 G 8 1H2 G 8 3.674 -11.984 7.037
93 2H2 G 8 2H2 G 8 3.895 -11.546 5.339
94 H5T G 8 H5T G 8 -3.111 -14.011 10.146
95 1H5* A 9 1H5* A 9 1.649 -10.146 12.631
96 2H5* A 9 2H5* A 9 2.375 -9.177 13.977
97 H4* A 9 H4* A 9 3.679 -8.801 12.037
98 H3* A 9 H3* A 9 2.583 -6.691 13.138
99 1H2* A 9 1H2* A 9 3.448 -5.432 10.669
100 2H2* A 9 2H2* A 9 1.759 -5.752 11.153
101 H1* A 9 H1* A 9 3.645 -7.557 9.508
102 H8 A 9 H8 A 9 -0.196 -6.782 9.757
103 1H6 A 9 1H6 A 9 0.305 -6.296 3.476
104 2H6 A 9 2H6 A 9 -0.792 -5.886 4.737
105 H2 A 9 H2 A 9 4.291 -7.042 5.050
106 1H5* A 10 1H5* A 10 6.359 -6.372 10.676
107 2H5* A 10 2H5* A 10 7.910 -5.596 10.919
108 H4* A 10 H4* A 10 7.158 -4.456 8.962
109 H3* A 10 H3* A 10 6.431 -2.690 11.311
110 1H2* A 10 1H2* A 10 5.748 -1.279 9.016
111 2H2* A 10 2H2* A 10 4.743 -1.855 10.061
112 H1* A 10 H1* A 10 5.697 -3.487 7.676
113 H8 A 10 H8 A 10 2.635 -3.144 9.986
114 1H6 A 10 1H6 A 10 -0.485 -3.162 4.385
115 2H6 A 10 2H6 A 10 -0.817 -2.898 6.074
116 H2 A 10 H2 A 10 3.731 -3.343 3.607
117 1H5* T 11 1H5* T 11 9.038 -1.754 7.614
118 2H5* T 11 2H5* T 11 10.180 -0.369 7.772
119 H4* T 11 H4* T 11 9.039 -0.606 5.429
120 H3* T 11 H3* T 11 9.008 1.905 7.013
121 1H2* T 11 1H2* T 11 7.212 2.432 4.720
122 2H2* T 11 2H2* T 11 6.746 2.328 6.355
123 H1* T 11 H1* T 11 6.839 0.070 4.260
124 H3 T 11 H3 T 11 2.327 0.377 4.106
125 1H5M T 11 1H5M T 11 2.192 1.484 8.767
126 2H5M T 11 2H5M T 11 2.768 -0.128 9.132
127 3H5M T 11 3H5M T 11 3.828 1.270 9.327
128 H6 T 11 H6 T 11 5.684 0.718 7.624
129 1H5* A 12 1H5* A 12 8.280 1.579 2.836
130 2H5* A 12 2H5* A 12 9.391 2.426 1.800
131 H4* A 12 H4* A 12 7.474 2.153 0.633
132 H3* A 12 H3* A 12 7.835 4.980 1.567
133 1H2* A 12 1H2* A 12 5.344 5.221 0.151
134 2H2* A 12 2H2* A 12 5.566 5.586 1.775
135 H1* A 12 H1* A 12 4.621 2.961 0.624
136 H8 A 12 H8 A 12 5.150 3.836 4.211
137 1H6 A 12 1H6 A 12 -1.266 4.113 4.280
138 2H6 A 12 2H6 A 12 -0.049 4.167 5.436
139 H2 A 12 H2 A 12 0.125 3.720 0.215
140 1H5* G 13 1H5* G 13 5.751 4.940 -2.241
141 2H5* G 13 2H5* G 13 6.376 6.078 -3.352
142 H4* G 13 H4* G 13 3.981 6.083 -3.460
143 H3* G 13 H3* G 13 5.211 8.629 -2.388
144 1H2* G 13 1H2* G 13 2.444 9.154 -2.254
145 2H2* G 13 2H2* G 13 3.505 8.949 -0.929
146 H1* G 13 H1* G 13 1.725 6.802 -1.978
147 H8 G 13 H8 G 13 4.007 7.482 1.002
148 H1 G 13 H1 G 13 -2.258 7.006 2.404
149 1H2 G 13 1H2 G 13 -2.680 6.663 -0.868
150 2H2 G 13 2H2 G 13 -3.432 6.962 0.673
151 1H5* G 14 1H5* G 14 1.433 8.862 -4.596
152 2H5* G 14 2H5* G 14 1.358 10.055 -5.849
153 H4* G 14 H4* G 14 -0.752 10.196 -4.715
154 H3* G 14 H3* G 14 1.070 12.414 -3.646
155 1H2* G 14 1H2* G 14 -1.768 12.566 -2.914
156 2H2* G 14 2H2* G 14 -0.300 12.935 -1.987
157 H1* G 14 H1* G 14 -1.921 10.475 -2.197
158 H8 G 14 H8 G 14 1.678 10.802 -0.789
159 H1 G 14 H1 G 14 -2.904 10.079 3.665
160 1H2 G 14 1H2 G 14 -4.993 10.364 0.998
161 2H2 G 14 2H2 G 14 -4.867 10.079 2.726
162 H3T G 14 H3T G 14 0.216 12.672 -5.720
163 1H5* C 15 1H5* NPC 15 -8.747 -10.442 2.574
164 2H5* C 15 2H5* NPC 15 -10.447 -9.929 2.823
165 H4* C 15 H4* NPC 15 -9.727 -10.133 5.021
166 H3* C 15 H3* NPC 15 -10.092 -7.428 4.410
167 1H2* C 15 1H2* NPC 15 -7.871 -6.568 5.634
168 2H2* C 15 2H2* NPC 15 -7.886 -6.915 3.932
169 H1* C 15 H1* NPC 15 -6.893 -8.584 6.196
170 H3 C 15 H3 NPC 15 -2.690 -8.915 5.086
171 1H4 C 15 1H4 NPC 15 -2.092 -8.319 1.707
172 2H4 C 15 2H4 NPC 15 -1.263 -8.787 3.142
173 H5 C 15 H5 NPC 15 -4.356 -8.248 1.379
174 H6 C 15 H6 NPC 15 -6.622 -8.319 2.492
175 H5T C 15 H5T NPC 15 -9.770 -7.790 2.477
176 1H5* T 16 1H5* T 16 -8.614 -8.021 8.974
177 2H5* T 16 2H5* T 16 -9.713 -7.027 9.920
178 H4* T 16 H4* T 16 -7.508 -7.231 10.990
179 H3* T 16 H3* T 16 -8.504 -4.549 10.439
180 1H2* T 16 1H2* T 16 -5.814 -3.796 10.739
181 2H2* T 16 2H2* T 16 -6.709 -3.878 9.235
182 H1* T 16 H1* T 16 -4.886 -5.866 10.547
183 H3 T 16 H3 T 16 -1.835 -5.936 7.238
184 1H5M T 16 1H5M T 16 -5.884 -5.765 4.240
185 2H5M T 16 2H5M T 16 -6.585 -4.349 4.996
186 3H5M T 16 3H5M T 16 -5.047 -4.220 4.129
187 H6 T 16 H6 T 16 -6.567 -5.070 7.397
188 1H5* T 17 1H5* T 17 -5.107 -2.713 12.484
189 2H5* T 17 2H5* T 17 -4.712 -4.397 12.741
190 H4* T 17 H4* T 17 -3.653 -3.803 14.966
191 H3* T 17 H3* T 17 -4.870 -1.427 15.176
192 1H2* T 17 1H2* T 17 -3.206 0.172 13.746
193 2H2* T 17 2H2* T 17 -4.490 -0.730 12.891
194 H1* T 17 H1* T 17 -1.487 -1.394 13.081
195 H3 T 17 H3 T 17 -0.373 -2.859 8.999
196 1H5M T 17 1H5M T 17 -5.620 -1.360 8.909
197 2H5M T 17 2H5M T 17 -4.583 -0.458 7.841
198 3H5M T 17 3H5M T 17 -4.878 -2.170 7.520
199 H6 T 17 H6 T 17 -4.490 -1.298 10.861
200 1H5* G 18 1H5* G 18 -0.188 -0.999 15.700
201 2H5* G 18 2H5* G 18 0.277 0.289 16.792
202 H4* G 18 H4* G 18 1.897 0.184 14.855
203 H3* G 18 H3* G 18 0.350 2.602 15.033
204 1H2* G 18 1H2* G 18 2.615 2.149 13.062
205 2H2* G 18 2H2* G 18 1.300 3.257 12.722
206 H1* G 18 H1* G 18 1.333 0.623 11.678
207 H8 G 18 H8 G 18 -1.428 2.440 13.720
208 H1 G 18 H1 G 18 -2.663 1.480 7.376
209 1H2 G 18 1H2 G 18 0.127 0.365 7.071
210 2H2 G 18 2H2 G 18 -1.575 0.380 6.600
211 1H5* T 19 1H5* T 19 4.947 2.938 13.804
212 2H5* T 19 2H5* T 19 5.554 4.376 14.646
213 H4* T 19 H4* T 19 6.508 4.259 12.415
214 H3* T 19 H3* T 19 5.026 6.643 13.205
215 1H2* T 19 1H2* T 19 4.718 7.233 10.567
216 2H2* T 19 2H2* T 19 3.516 6.558 11.570
217 H1* T 19 H1* T 19 5.555 5.141 9.810
218 H3 T 19 H3 T 19 2.423 3.803 6.524
219 1H5M T 19 1H5M T 19 -0.398 5.759 10.506
220 2H5M T 19 2H5M T 19 -1.096 4.351 9.676
221 3H5M T 19 3H5M T 19 -0.163 4.160 11.158
222 H6 T 19 H6 T 19 2.077 5.018 11.153
223 1H5* C 20 1H5* NPC 20 8.212 6.430 9.754
224 2H5* C 20 2H5* NPC 20 9.301 7.804 9.792
225 H4* C 20 H4* NPC 20 9.068 7.039 7.462
226 H3* C 20 H3* NPC 20 7.926 9.671 8.215
227 1H2* C 20 1H2* NPC 20 7.492 9.338 5.350
228 2H2* C 20 2H2* NPC 20 6.336 9.719 6.636
229 H1* C 20 H1* NPC 20 6.952 7.069 5.434
230 H3 C 20 H3 NPC 20 2.645 7.246 4.253
231 1H4 C 20 1H4 NPC 20 0.554 7.740 7.064
232 2H4 C 20 2H4 NPC 20 0.499 7.400 5.393
233 H5 C 20 H5 NPC 20 2.611 7.935 8.423
234 H6 C 20 H6 NPC 20 5.051 8.116 8.262
235 1H5* C 21 1H5* NPC 21 9.047 9.812 4.149
236 2H5* C 21 2H5* NPC 21 10.360 11.009 4.034
237 H4* C 21 H4* NPC 21 9.159 11.056 2.072
238 H3* C 21 H3* NPC 21 8.884 13.397 3.770
239 1H2* C 21 1H2* NPC 21 6.928 13.841 1.515
240 2H2* C 21 2H2* NPC 21 6.473 13.622 3.244
241 H1* C 21 H1* NPC 21 6.382 11.596 0.990
242 H3 C 21 H3 NPC 21 2.132 11.195 2.491
243 1H4 C 21 1H4 NPC 21 1.924 11.130 5.941
244 2H4 C 21 2H4 NPC 21 0.987 10.875 4.517
245 H5 C 21 H5 NPC 21 4.162 11.440 6.036
246 H6 C 21 H6 NPC 21 6.372 11.641 4.646
247 H3T C 21 H3T NPC 21 9.274 14.473 1.899
Start of MODEL 11
Raw file had 247 H/Q atoms
Start of MODEL 11
1 1H5* C 1 1H5* C 1 -8.472 12.192 8.756
2 2H5* C 1 2H5* C 1 -9.380 10.913 9.554
3 H4* C 1 H4* C 1 -9.543 10.893 7.017
4 H3* C 1 H3* C 1 -9.407 8.553 8.534
5 1H2* C 1 1H2* C 1 -7.484 7.363 7.029
6 2H2* C 1 2H2* C 1 -7.087 8.229 8.445
7 H1* C 1 H1* C 1 -7.104 8.987 5.562
8 1H4 C 1 1H4 C 1 -0.910 10.094 7.438
9 2H4 C 1 2H4 C 1 -1.081 10.167 5.668
10 H5 C 1 H5 C 1 -2.786 9.436 8.736
11 H6 C 1 H6 C 1 -5.292 9.090 8.688
12 H5T C 1 H5T C 1 -7.418 9.795 9.815
13 1H5* C 2 1H5* C 2 -10.741 8.650 4.161
14 2H5* C 2 2H5* C 2 -11.778 7.592 3.262
15 H4* C 2 H4* C 2 -9.825 7.553 2.009
16 H3* C 2 H3* C 2 -9.736 5.069 3.743
17 1H2* C 2 1H2* C 2 -7.884 5.214 1.399
18 2H2* C 2 2H2* C 2 -7.592 4.689 3.073
19 H1* C 2 H1* C 2 -7.303 7.358 1.788
20 1H4 C 2 1H4 C 2 -2.667 6.387 6.336
21 2H4 C 2 2H4 C 2 -1.854 6.896 4.852
22 H5 C 2 H5 C 2 -4.937 6.028 6.480
23 H6 C 2 H6 C 2 -7.064 5.907 5.115
24 1H5* T 3 1H5* T 3 -9.122 5.069 -0.689
25 2H5* T 3 2H5* T 3 -9.851 3.686 -1.495
26 H4* T 3 H4* T 3 -7.653 4.348 -2.530
27 H3* T 3 H3* T 3 -8.212 1.629 -1.645
28 1H2* T 3 1H2* T 3 -5.393 1.394 -1.805
29 2H2* T 3 2H2* T 3 -6.319 1.363 -0.300
30 H1* T 3 H1* T 3 -4.850 3.664 -1.564
31 H3 T 3 H3 T 3 -2.036 3.700 1.979
32 1H5M T 3 1H5M T 3 -5.792 3.308 4.931
33 2H5M T 3 2H5M T 3 -7.097 2.760 3.878
34 3H5M T 3 3H5M T 3 -5.855 1.633 4.411
35 H6 T 3 H6 T 3 -6.746 2.755 1.445
36 1H5* A 4 1H5* A 4 -4.589 2.202 -3.965
37 2H5* A 4 2H5* A 4 -4.285 1.212 -5.377
38 H4* A 4 H4* A 4 -2.229 1.593 -4.212
39 H3* A 4 H3* A 4 -3.109 -1.294 -4.014
40 1H2* A 4 1H2* A 4 -0.522 -1.064 -2.733
41 2H2* A 4 2H2* A 4 -2.015 -1.613 -1.996
42 H1* A 4 H1* A 4 -0.780 1.103 -2.090
43 H8 A 4 H8 A 4 -3.834 0.038 -0.178
44 1H6 A 4 1H6 A 4 -0.046 -0.029 4.899
45 2H6 A 4 2H6 A 4 -1.724 0.003 4.395
46 H2 A 4 H2 A 4 2.434 0.343 1.374
47 1H5* T 5 1H5* T 5 1.338 -0.347 -3.997
48 2H5* T 5 2H5* T 5 2.048 -1.161 -5.397
49 H4* T 5 H4* T 5 3.695 -1.234 -3.630
50 H3* T 5 H3* T 5 2.425 -3.748 -4.458
51 1H2* T 5 1H2* T 5 3.954 -4.605 -2.151
52 2H2* T 5 2H2* T 5 2.202 -4.659 -2.415
53 H1* T 5 H1* T 5 3.877 -2.667 -0.969
54 H3 T 5 H3 T 5 1.605 -3.583 2.810
55 1H5M T 5 1H5M T 5 -2.321 -4.516 0.323
56 2H5M T 5 2H5M T 5 -2.415 -2.796 0.002
57 3H5M T 5 3H5M T 5 -1.975 -3.912 -1.303
58 H6 T 5 H6 T 5 0.339 -3.264 -1.836
59 1H5* T 6 1H5* T 6 6.570 -4.343 -2.832
60 2H5* T 6 2H5* T 6 7.456 -5.467 -3.850
61 H4* T 6 H4* T 6 7.866 -6.084 -1.484
62 H3* T 6 H3* T 6 6.166 -7.939 -3.112
63 1H2* T 6 1H2* T 6 6.408 -9.130 -0.441
64 2H2* T 6 2H2* T 6 5.034 -8.801 -1.388
65 H1* T 6 H1* T 6 6.315 -7.098 0.726
66 H3 T 6 H3 T 6 2.429 -6.890 3.005
67 1H5M T 6 1H5M T 6 1.219 -6.701 -2.326
68 2H5M T 6 2H5M T 6 0.338 -7.868 -1.359
69 3H5M T 6 3H5M T 6 0.076 -6.144 -1.086
70 H6 T 6 H6 T 6 3.542 -6.975 -1.685
71 1H5* C 7 1H5* C 7 8.783 -9.510 -0.018
72 2H5* C 7 2H5* C 7 9.754 -10.878 -0.534
73 H4* C 7 H4* C 7 9.070 -11.139 1.816
74 H3* C 7 H3* C 7 8.574 -13.219 -0.112
75 1H2* C 7 1H2* C 7 6.290 -14.005 1.248
76 2H2* C 7 2H2* C 7 6.250 -13.005 -0.181
77 H1* C 7 H1* C 7 6.263 -12.177 2.731
78 1H4 C 7 1H4 C 7 0.551 -9.883 0.240
79 2H4 C 7 2H4 C 7 0.601 -9.908 2.008
80 H5 C 7 H5 C 7 2.605 -10.416 -0.922
81 H6 C 7 H6 C 7 4.991 -11.217 -0.637
82 H3T C 7 H3T C 7 8.422 -14.520 1.730
83 1H5* G 8 1H5* G 8 -3.555 -12.413 12.251
84 2H5* G 8 2H5* G 8 -3.807 -11.839 10.610
85 H4* G 8 H4* G 8 -1.052 -12.735 11.627
86 H3* G 8 H3* G 8 -2.412 -10.139 12.154
87 1H2* G 8 1H2* G 8 -0.039 -9.141 11.172
88 2H2* G 8 2H2* G 8 -1.540 -9.057 10.365
89 H1* G 8 H1* G 8 0.543 -11.040 9.792
90 H8 G 8 H8 G 8 -2.713 -9.516 8.225
91 H1 G 8 H1 G 8 2.135 -10.661 4.182
92 1H2 G 8 1H2 G 8 3.611 -11.961 7.025
93 2H2 G 8 2H2 G 8 3.821 -11.567 5.320
94 H5T G 8 H5T G 8 -2.944 -13.831 9.882
95 1H5* A 9 1H5* A 9 1.775 -10.215 12.264
96 2H5* A 9 2H5* A 9 2.673 -9.606 13.642
97 H4* A 9 H4* A 9 3.921 -8.802 11.825
98 H3* A 9 H3* A 9 2.704 -6.841 13.070
99 1H2* A 9 1H2* A 9 3.420 -5.409 10.701
100 2H2* A 9 2H2* A 9 1.765 -5.758 11.182
101 H1* A 9 H1* A 9 3.599 -7.457 9.341
102 H8 A 9 H8 A 9 -0.266 -6.623 9.769
103 1H6 A 9 1H6 A 9 -0.030 -6.567 3.480
104 2H6 A 9 2H6 A 9 -1.026 -5.986 4.767
105 H2 A 9 H2 A 9 3.974 -7.480 4.942
106 1H5* A 10 1H5* A 10 6.793 -6.347 11.080
107 2H5* A 10 2H5* A 10 8.157 -5.304 11.450
108 H4* A 10 H4* A 10 7.428 -4.596 9.224
109 H3* A 10 H3* A 10 6.570 -2.575 11.294
110 1H2* A 10 1H2* A 10 6.105 -1.501 8.756
111 2H2* A 10 2H2* A 10 5.012 -1.854 9.845
112 H1* A 10 H1* A 10 5.963 -3.813 7.757
113 H8 A 10 H8 A 10 2.868 -3.089 9.941
114 1H6 A 10 1H6 A 10 -0.114 -3.346 4.315
115 2H6 A 10 2H6 A 10 -0.483 -2.912 5.948
116 H2 A 10 H2 A 10 4.087 -3.563 3.626
117 1H5* T 11 1H5* T 11 9.239 -1.604 7.571
118 2H5* T 11 2H5* T 11 10.207 -0.147 7.783
119 H4* T 11 H4* T 11 9.139 -0.392 5.453
120 H3* T 11 H3* T 11 8.900 2.069 7.037
121 1H2* T 11 1H2* T 11 7.129 2.542 4.788
122 2H2* T 11 2H2* T 11 6.635 2.338 6.408
123 H1* T 11 H1* T 11 6.842 0.206 4.249
124 H3 T 11 H3 T 11 2.304 0.186 4.098
125 1H5M T 11 1H5M T 11 3.369 1.395 9.152
126 2H5M T 11 2H5M T 11 1.946 0.440 8.745
127 3H5M T 11 3H5M T 11 3.418 -0.372 9.234
128 H6 T 11 H6 T 11 5.627 0.642 7.577
129 1H5* A 12 1H5* A 12 8.256 1.700 2.906
130 2H5* A 12 2H5* A 12 9.355 2.567 1.853
131 H4* A 12 H4* A 12 7.414 2.209 0.735
132 H3* A 12 H3* A 12 7.827 5.083 1.604
133 1H2* A 12 1H2* A 12 5.337 5.285 0.137
134 2H2* A 12 2H2* A 12 5.576 5.678 1.776
135 H1* A 12 H1* A 12 4.592 3.049 0.712
136 H8 A 12 H8 A 12 5.071 4.045 4.247
137 1H6 A 12 1H6 A 12 -1.334 3.883 4.317
138 2H6 A 12 2H6 A 12 -0.129 4.231 5.457
139 H2 A 12 H2 A 12 0.060 3.623 0.266
140 1H5* G 13 1H5* G 13 5.744 4.884 -1.986
141 2H5* G 13 2H5* G 13 6.415 5.874 -3.274
142 H4* G 13 H4* G 13 4.041 5.975 -3.464
143 H3* G 13 H3* G 13 5.178 8.530 -2.371
144 1H2* G 13 1H2* G 13 2.382 9.005 -2.412
145 2H2* G 13 2H2* G 13 3.380 8.863 -1.037
146 H1* G 13 H1* G 13 1.698 6.643 -2.066
147 H8 G 13 H8 G 13 3.913 7.459 0.955
148 H1 G 13 H1 G 13 -2.325 7.082 2.359
149 1H2 G 13 1H2 G 13 -2.781 6.749 -0.955
150 2H2 G 13 2H2 G 13 -3.514 7.045 0.593
151 1H5* G 14 1H5* G 14 1.560 8.762 -4.749
152 2H5* G 14 2H5* G 14 1.483 10.045 -5.939
153 H4* G 14 H4* G 14 -0.676 9.949 -4.778
154 H3* G 14 H3* G 14 1.034 12.329 -4.076
155 1H2* G 14 1H2* G 14 -1.605 12.599 -2.821
156 2H2* G 14 2H2* G 14 -0.015 12.740 -2.112
157 H1* G 14 H1* G 14 -1.817 10.393 -2.313
158 H8 G 14 H8 G 14 1.682 10.642 -0.796
159 H1 G 14 H1 G 14 -2.962 10.269 3.627
160 1H2 G 14 1H2 G 14 -5.084 10.564 0.986
161 2H2 G 14 2H2 G 14 -4.898 10.313 2.714
162 H3T G 14 H3T G 14 -0.197 12.333 -5.951
163 1H5* C 15 1H5* NPC 15 -9.141 -10.292 2.491
164 2H5* C 15 2H5* NPC 15 -10.694 -9.554 2.850
165 H4* C 15 H4* NPC 15 -9.831 -10.023 4.980
166 H3* C 15 H3* NPC 15 -10.058 -7.264 4.420
167 1H2* C 15 1H2* NPC 15 -7.843 -6.698 5.904
168 2H2* C 15 2H2* NPC 15 -7.795 -6.776 4.134
169 H1* C 15 H1* NPC 15 -6.956 -8.818 6.195
170 H3 C 15 H3 NPC 15 -2.771 -8.974 4.989
171 1H4 C 15 1H4 NPC 15 -2.223 -8.354 1.592
172 2H4 C 15 2H4 NPC 15 -1.387 -8.856 3.016
173 H5 C 15 H5 NPC 15 -4.517 -8.203 1.321
174 H6 C 15 H6 NPC 15 -6.757 -8.232 2.513
175 H5T C 15 H5T NPC 15 -9.763 -7.530 2.520
176 1H5* T 16 1H5* T 16 -9.129 -7.849 9.159
177 2H5* T 16 2H5* T 16 -9.962 -6.553 10.011
178 H4* T 16 H4* T 16 -7.660 -7.164 10.903
179 H3* T 16 H3* T 16 -8.549 -4.410 10.611
180 1H2* T 16 1H2* T 16 -5.821 -3.848 10.733
181 2H2* T 16 2H2* T 16 -6.811 -3.828 9.268
182 H1* T 16 H1* T 16 -5.107 -6.005 10.453
183 H3 T 16 H3 T 16 -1.921 -5.806 7.260
184 1H5M T 16 1H5M T 16 -5.769 -5.331 4.097
185 2H5M T 16 2H5M T 16 -6.612 -4.063 4.992
186 3H5M T 16 3H5M T 16 -5.054 -3.735 4.261
187 H6 T 16 H6 T 16 -6.649 -4.853 7.354
188 1H5* T 17 1H5* T 17 -4.965 -2.825 12.413
189 2H5* T 17 2H5* T 17 -4.467 -4.532 12.519
190 H4* T 17 H4* T 17 -3.314 -3.942 14.720
191 H3* T 17 H3* T 17 -4.641 -1.642 14.965
192 1H2* T 17 1H2* T 17 -3.003 0.038 13.567
193 2H2* T 17 2H2* T 17 -4.272 -0.881 12.706
194 H1* T 17 H1* T 17 -1.251 -1.476 12.868
195 H3 T 17 H3 T 17 -0.055 -2.753 8.754
196 1H5M T 17 1H5M T 17 -5.436 -1.780 8.712
197 2H5M T 17 2H5M T 17 -4.572 -0.606 7.756
198 3H5M T 17 3H5M T 17 -4.604 -2.307 7.255
199 H6 T 17 H6 T 17 -4.307 -1.464 10.661
200 1H5* G 18 1H5* G 18 -0.105 -1.044 15.661
201 2H5* G 18 2H5* G 18 0.381 0.269 16.795
202 H4* G 18 H4* G 18 1.991 0.147 14.866
203 H3* G 18 H3* G 18 0.437 2.595 15.095
204 1H2* G 18 1H2* G 18 2.672 2.155 13.042
205 2H2* G 18 2H2* G 18 1.332 3.242 12.773
206 H1* G 18 H1* G 18 1.399 0.663 11.645
207 H8 G 18 H8 G 18 -1.348 2.360 13.768
208 H1 G 18 H1 G 18 -2.758 1.767 7.501
209 1H2 G 18 1H2 G 18 0.044 0.551 7.038
210 2H2 G 18 2H2 G 18 -1.519 0.952 6.448
211 1H5* T 19 1H5* T 19 4.767 2.850 13.719
212 2H5* T 19 2H5* T 19 5.566 4.103 14.645
213 H4* T 19 H4* T 19 6.435 4.268 12.433
214 H3* T 19 H3* T 19 4.821 6.588 13.295
215 1H2* T 19 1H2* T 19 4.675 7.214 10.581
216 2H2* T 19 2H2* T 19 3.454 6.608 11.525
217 H1* T 19 H1* T 19 5.499 5.095 9.846
218 H3 T 19 H3 T 19 2.387 3.829 6.547
219 1H5M T 19 1H5M T 19 -0.389 5.871 10.536
220 2H5M T 19 2H5M T 19 -1.158 4.429 9.841
221 3H5M T 19 3H5M T 19 -0.151 4.343 11.292
222 H6 T 19 H6 T 19 2.030 5.030 11.226
223 1H5* C 20 1H5* NPC 20 8.206 6.446 9.867
224 2H5* C 20 2H5* NPC 20 9.050 8.004 9.897
225 H4* C 20 H4* NPC 20 8.984 7.018 7.596
226 H3* C 20 H3* NPC 20 7.835 9.688 8.244
227 1H2* C 20 1H2* NPC 20 7.460 9.249 5.378
228 2H2* C 20 2H2* NPC 20 6.260 9.637 6.649
229 H1* C 20 H1* NPC 20 6.899 6.960 5.500
230 H3 C 20 H3 NPC 20 2.600 7.198 4.275
231 1H4 C 20 1H4 NPC 20 0.462 7.827 6.974
232 2H4 C 20 2H4 NPC 20 0.454 7.459 5.315
233 H5 C 20 H5 NPC 20 2.546 7.970 8.432
234 H6 C 20 H6 NPC 20 4.956 8.107 8.279
235 1H5* C 21 1H5* NPC 21 8.974 9.651 4.136
236 2H5* C 21 2H5* NPC 21 10.345 10.756 3.978
237 H4* C 21 H4* NPC 21 9.159 10.939 2.031
238 H3* C 21 H3* NPC 21 8.820 13.247 3.747
239 1H2* C 21 1H2* NPC 21 6.952 13.659 1.399
240 2H2* C 21 2H2* NPC 21 6.416 13.518 3.113
241 H1* C 21 H1* NPC 21 6.366 11.384 0.968
242 H3 C 21 H3 NPC 21 2.113 11.029 2.445
243 1H4 C 21 1H4 NPC 21 1.930 11.060 5.917
244 2H4 C 21 2H4 NPC 21 0.947 10.821 4.520
245 H5 C 21 H5 NPC 21 4.131 11.403 6.004
246 H6 C 21 H6 NPC 21 6.356 11.536 4.568
247 H3T C 21 H3T NPC 21 9.244 14.370 1.951
Start of MODEL 12
Raw file had 247 H/Q atoms
Start of MODEL 12
1 1H5* C 1 1H5* C 1 -8.676 12.321 8.471
2 2H5* C 1 2H5* C 1 -9.518 11.022 9.305
3 H4* C 1 H4* C 1 -9.337 10.858 6.732
4 H3* C 1 H3* C 1 -9.361 8.631 8.431
5 1H2* C 1 1H2* C 1 -7.282 7.379 7.215
6 2H2* C 1 2H2* C 1 -7.018 8.371 8.613
7 H1* C 1 H1* C 1 -6.908 8.967 5.674
8 1H4 C 1 1H4 C 1 -0.661 10.083 7.454
9 2H4 C 1 2H4 C 1 -0.956 10.113 5.713
10 H5 C 1 H5 C 1 -2.568 9.300 8.822
11 H6 C 1 H6 C 1 -5.078 9.011 8.813
12 H5T C 1 H5T C 1 -7.479 10.209 9.900
13 1H5* C 2 1H5* C 2 -10.572 8.502 4.018
14 2H5* C 2 2H5* C 2 -11.587 7.356 3.206
15 H4* C 2 H4* C 2 -9.631 7.216 1.971
16 H3* C 2 H3* C 2 -9.516 4.932 3.959
17 1H2* C 2 1H2* C 2 -7.666 4.868 1.618
18 2H2* C 2 2H2* C 2 -7.363 4.496 3.325
19 H1* C 2 H1* C 2 -7.112 7.014 1.769
20 1H4 C 2 1H4 C 2 -2.489 6.587 6.410
21 2H4 C 2 2H4 C 2 -1.651 6.991 4.904
22 H5 C 2 H5 C 2 -4.704 6.074 6.544
23 H6 C 2 H6 C 2 -6.832 5.898 5.258
24 1H5* T 3 1H5* T 3 -8.903 4.860 -0.365
25 2H5* T 3 2H5* T 3 -9.687 3.559 -1.259
26 H4* T 3 H4* T 3 -7.508 4.228 -2.311
27 H3* T 3 H3* T 3 -8.126 1.494 -1.615
28 1H2* T 3 1H2* T 3 -5.346 1.121 -1.640
29 2H2* T 3 2H2* T 3 -6.278 1.119 -0.155
30 H1* T 3 H1* T 3 -4.698 3.364 -1.415
31 H3 T 3 H3 T 3 -1.873 3.601 2.037
32 1H5M T 3 1H5M T 3 -5.616 3.164 5.061
33 2H5M T 3 2H5M T 3 -6.853 2.412 4.052
34 3H5M T 3 3H5M T 3 -5.509 1.458 4.661
35 H6 T 3 H6 T 3 -6.549 2.457 1.663
36 1H5* A 4 1H5* A 4 -4.447 2.301 -3.529
37 2H5* A 4 2H5* A 4 -4.148 1.663 -5.133
38 H4* A 4 H4* A 4 -2.045 1.745 -4.135
39 H3* A 4 H3* A 4 -3.064 -1.096 -3.977
40 1H2* A 4 1H2* A 4 -0.384 -1.067 -2.840
41 2H2* A 4 2H2* A 4 -1.876 -1.526 -2.025
42 H1* A 4 H1* A 4 -0.479 1.100 -2.112
43 H8 A 4 H8 A 4 -3.534 -0.063 -0.130
44 1H6 A 4 1H6 A 4 0.278 0.039 4.893
45 2H6 A 4 2H6 A 4 -1.376 -0.241 4.415
46 H2 A 4 H2 A 4 2.725 0.451 1.369
47 1H5* T 5 1H5* T 5 1.271 -0.436 -4.390
48 2H5* T 5 2H5* T 5 2.000 -1.348 -5.700
49 H4* T 5 H4* T 5 3.556 -1.330 -3.812
50 H3* T 5 H3* T 5 2.303 -3.911 -4.582
51 1H2* T 5 1H2* T 5 3.926 -4.553 -2.276
52 2H2* T 5 2H2* T 5 2.173 -4.727 -2.510
53 H1* T 5 H1* T 5 3.723 -2.557 -1.193
54 H3 T 5 H3 T 5 1.499 -3.308 2.691
55 1H5M T 5 1H5M T 5 -2.063 -4.960 -0.586
56 2H5M T 5 2H5M T 5 -2.601 -3.721 0.527
57 3H5M T 5 3H5M T 5 -2.300 -3.310 -1.163
58 H6 T 5 H6 T 5 0.218 -3.422 -1.963
59 1H5* T 6 1H5* T 6 6.381 -4.266 -3.028
60 2H5* T 6 2H5* T 6 7.483 -5.284 -3.950
61 H4* T 6 H4* T 6 7.678 -5.897 -1.588
62 H3* T 6 H3* T 6 6.524 -7.904 -3.439
63 1H2* T 6 1H2* T 6 6.027 -9.176 -0.934
64 2H2* T 6 2H2* T 6 4.840 -8.572 -2.047
65 H1* T 6 H1* T 6 6.059 -7.201 0.353
66 H3 T 6 H3 T 6 2.263 -6.749 2.709
67 1H5M T 6 1H5M T 6 0.912 -6.806 -2.609
68 2H5M T 6 2H5M T 6 -0.043 -7.765 -1.495
69 3H5M T 6 3H5M T 6 -0.135 -6.012 -1.410
70 H6 T 6 H6 T 6 3.234 -6.974 -2.018
71 1H5* C 7 1H5* C 7 8.697 -9.418 0.368
72 2H5* C 7 2H5* C 7 9.796 -10.730 -0.100
73 H4* C 7 H4* C 7 8.786 -11.299 2.030
74 H3* C 7 H3* C 7 8.349 -13.053 -0.262
75 1H2* C 7 1H2* C 7 6.141 -14.048 1.170
76 2H2* C 7 2H2* C 7 6.022 -12.965 -0.208
77 H1* C 7 H1* C 7 6.091 -12.264 2.736
78 1H4 C 7 1H4 C 7 0.340 -9.995 0.290
79 2H4 C 7 2H4 C 7 0.415 -9.946 2.057
80 H5 C 7 H5 C 7 2.495 -10.316 -0.879
81 H6 C 7 H6 C 7 4.843 -11.138 -0.593
82 H3T C 7 H3T C 7 8.390 -14.630 1.288
83 1H5* G 8 1H5* G 8 -3.355 -12.436 12.873
84 2H5* G 8 2H5* G 8 -4.033 -11.845 11.369
85 H4* G 8 H4* G 8 -1.103 -12.717 11.729
86 H3* G 8 H3* G 8 -2.381 -10.060 12.333
87 1H2* G 8 1H2* G 8 0.005 -9.265 11.109
88 2H2* G 8 2H2* G 8 -1.571 -9.095 10.453
89 H1* G 8 H1* G 8 0.235 -11.333 9.837
90 H8 G 8 H8 G 8 -2.839 -9.475 8.329
91 H1 G 8 H1 G 8 1.927 -10.834 4.245
92 1H2 G 8 1H2 G 8 3.339 -12.313 7.045
93 2H2 G 8 2H2 G 8 3.541 -11.899 5.342
94 H5T G 8 H5T G 8 -3.396 -13.840 10.444
95 1H5* A 9 1H5* A 9 1.909 -10.239 12.253
96 2H5* A 9 2H5* A 9 2.780 -9.394 13.532
97 H4* A 9 H4* A 9 3.906 -8.787 11.551
98 H3* A 9 H3* A 9 2.638 -6.839 12.820
99 1H2* A 9 1H2* A 9 3.466 -5.452 10.402
100 2H2* A 9 2H2* A 9 1.784 -5.784 10.906
101 H1* A 9 H1* A 9 3.532 -7.591 9.096
102 H8 A 9 H8 A 9 -0.282 -6.755 9.595
103 1H6 A 9 1H6 A 9 -0.172 -6.416 3.297
104 2H6 A 9 2H6 A 9 -1.172 -5.933 4.627
105 H2 A 9 H2 A 9 3.862 -7.281 4.630
106 1H5* A 10 1H5* A 10 6.633 -6.194 10.898
107 2H5* A 10 2H5* A 10 8.009 -5.203 11.302
108 H4* A 10 H4* A 10 7.274 -4.325 9.178
109 H3* A 10 H3* A 10 6.488 -2.471 11.405
110 1H2* A 10 1H2* A 10 5.747 -1.156 9.067
111 2H2* A 10 2H2* A 10 4.739 -1.764 10.112
112 H1* A 10 H1* A 10 5.799 -3.422 7.793
113 H8 A 10 H8 A 10 2.602 -3.053 9.920
114 1H6 A 10 1H6 A 10 -0.261 -3.300 4.238
115 2H6 A 10 2H6 A 10 -0.656 -2.894 5.874
116 H2 A 10 H2 A 10 3.971 -3.363 3.611
117 1H5* T 11 1H5* T 11 9.412 -1.370 7.820
118 2H5* T 11 2H5* T 11 10.386 0.060 8.016
119 H4* T 11 H4* T 11 9.431 -0.270 5.644
120 H3* T 11 H3* T 11 9.161 2.279 7.054
121 1H2* T 11 1H2* T 11 7.375 2.669 4.803
122 2H2* T 11 2H2* T 11 6.890 2.528 6.408
123 H1* T 11 H1* T 11 7.136 0.286 4.338
124 H3 T 11 H3 T 11 2.611 0.316 4.073
125 1H5M T 11 1H5M T 11 3.979 1.206 9.306
126 2H5M T 11 2H5M T 11 2.322 1.372 8.702
127 3H5M T 11 3H5M T 11 2.972 -0.210 9.042
128 H6 T 11 H6 T 11 5.859 0.863 7.627
129 1H5* A 12 1H5* A 12 8.320 1.785 2.904
130 2H5* A 12 2H5* A 12 9.446 2.539 1.812
131 H4* A 12 H4* A 12 7.552 2.290 0.668
132 H3* A 12 H3* A 12 7.959 5.178 1.593
133 1H2* A 12 1H2* A 12 5.514 5.435 0.118
134 2H2* A 12 2H2* A 12 5.726 5.769 1.775
135 H1* A 12 H1* A 12 4.707 3.205 0.629
136 H8 A 12 H8 A 12 5.224 4.081 4.213
137 1H6 A 12 1H6 A 12 -1.190 3.865 4.343
138 2H6 A 12 2H6 A 12 -0.001 4.231 5.469
139 H2 A 12 H2 A 12 0.163 3.651 0.274
140 1H5* G 13 1H5* G 13 5.837 4.895 -2.030
141 2H5* G 13 2H5* G 13 6.438 5.760 -3.441
142 H4* G 13 H4* G 13 4.110 5.904 -3.527
143 H3* G 13 H3* G 13 5.272 8.519 -2.647
144 1H2* G 13 1H2* G 13 2.488 9.032 -2.438
145 2H2* G 13 2H2* G 13 3.611 8.906 -1.146
146 H1* G 13 H1* G 13 1.833 6.652 -2.041
147 H8 G 13 H8 G 13 4.091 7.613 0.926
148 H1 G 13 H1 G 13 -2.101 6.907 2.388
149 1H2 G 13 1H2 G 13 -2.581 6.509 -0.907
150 2H2 G 13 2H2 G 13 -3.306 6.807 0.633
151 1H5* G 14 1H5* G 14 1.287 8.587 -4.804
152 2H5* G 14 2H5* G 14 1.136 9.896 -5.970
153 H4* G 14 H4* G 14 -0.954 9.694 -4.733
154 H3* G 14 H3* G 14 0.663 12.174 -4.263
155 1H2* G 14 1H2* G 14 -1.658 12.484 -2.540
156 2H2* G 14 2H2* G 14 0.032 12.386 -2.077
157 H1* G 14 H1* G 14 -2.004 10.221 -2.239
158 H8 G 14 H8 G 14 1.548 10.421 -0.828
159 H1 G 14 H1 G 14 -2.919 10.105 3.745
160 1H2 G 14 1H2 G 14 -5.160 10.447 1.105
161 2H2 G 14 2H2 G 14 -4.939 10.215 2.838
162 H3T G 14 H3T G 14 -0.896 12.066 -5.862
163 1H5* C 15 1H5* NPC 15 -9.434 -10.467 2.629
164 2H5* C 15 2H5* NPC 15 -10.875 -9.501 2.916
165 H4* C 15 H4* NPC 15 -10.026 -10.073 5.084
166 H3* C 15 H3* NPC 15 -10.236 -7.343 4.473
167 1H2* C 15 1H2* NPC 15 -7.980 -6.687 5.792
168 2H2* C 15 2H2* NPC 15 -7.985 -6.935 4.039
169 H1* C 15 H1* NPC 15 -7.152 -8.803 6.267
170 H3 C 15 H3 NPC 15 -2.940 -8.974 5.147
171 1H4 C 15 1H4 NPC 15 -2.332 -8.508 1.743
172 2H4 C 15 2H4 NPC 15 -1.533 -8.946 3.199
173 H5 C 15 H5 NPC 15 -4.635 -8.465 1.414
174 H6 C 15 H6 NPC 15 -6.880 -8.476 2.544
175 H5T C 15 H5T NPC 15 -9.541 -7.639 2.582
176 1H5* T 16 1H5* T 16 -8.657 -8.022 8.905
177 2H5* T 16 2H5* T 16 -9.821 -7.160 9.896
178 H4* T 16 H4* T 16 -7.684 -7.350 11.031
179 H3* T 16 H3* T 16 -8.719 -4.694 10.775
180 1H2* T 16 1H2* T 16 -6.129 -3.748 10.754
181 2H2* T 16 2H2* T 16 -7.117 -3.944 9.328
182 H1* T 16 H1* T 16 -5.077 -5.800 10.610
183 H3 T 16 H3 T 16 -2.042 -5.859 7.302
184 1H5M T 16 1H5M T 16 -5.336 -5.030 3.981
185 2H5M T 16 2H5M T 16 -6.857 -5.013 4.883
186 3H5M T 16 3H5M T 16 -5.875 -3.567 4.786
187 H6 T 16 H6 T 16 -6.785 -4.974 7.441
188 1H5* T 17 1H5* T 17 -4.972 -3.138 12.339
189 2H5* T 17 2H5* T 17 -4.509 -4.808 12.764
190 H4* T 17 H4* T 17 -3.278 -3.948 14.730
191 H3* T 17 H3* T 17 -4.808 -1.764 14.966
192 1H2* T 17 1H2* T 17 -3.375 0.020 13.464
193 2H2* T 17 2H2* T 17 -4.571 -1.041 12.668
194 H1* T 17 H1* T 17 -1.494 -1.394 12.771
195 H3 T 17 H3 T 17 -0.266 -2.714 8.700
196 1H5M T 17 1H5M T 17 -5.629 -1.967 8.449
197 2H5M T 17 2H5M T 17 -4.882 -0.512 7.810
198 3H5M T 17 3H5M T 17 -4.661 -2.056 6.992
199 H6 T 17 H6 T 17 -4.548 -1.425 10.545
200 1H5* G 18 1H5* G 18 -0.375 -0.931 15.835
201 2H5* G 18 2H5* G 18 0.057 0.438 16.896
202 H4* G 18 H4* G 18 1.697 0.195 14.995
203 H3* G 18 H3* G 18 0.170 2.691 15.060
204 1H2* G 18 1H2* G 18 2.467 2.118 13.100
205 2H2* G 18 2H2* G 18 1.138 3.189 12.718
206 H1* G 18 H1* G 18 1.216 0.527 11.761
207 H8 G 18 H8 G 18 -1.603 2.333 13.706
208 H1 G 18 H1 G 18 -2.585 1.684 7.339
209 1H2 G 18 1H2 G 18 0.310 0.539 7.105
210 2H2 G 18 2H2 G 18 -1.271 0.793 6.436
211 1H5* T 19 1H5* T 19 4.524 2.864 13.714
212 2H5* T 19 2H5* T 19 5.332 4.053 14.723
213 H4* T 19 H4* T 19 6.301 4.234 12.581
214 H3* T 19 H3* T 19 4.838 6.655 13.365
215 1H2* T 19 1H2* T 19 4.661 7.279 10.687
216 2H2* T 19 2H2* T 19 3.432 6.616 11.617
217 H1* T 19 H1* T 19 5.515 5.135 9.950
218 H3 T 19 H3 T 19 2.503 3.916 6.560
219 1H5M T 19 1H5M T 19 -0.366 5.744 10.711
220 2H5M T 19 2H5M T 19 -1.173 4.458 9.780
221 3H5M T 19 3H5M T 19 -0.201 4.121 11.218
222 H6 T 19 H6 T 19 2.002 5.011 11.246
223 1H5* C 20 1H5* NPC 20 8.535 6.577 9.884
224 2H5* C 20 2H5* NPC 20 9.180 8.239 9.957
225 H4* C 20 H4* NPC 20 9.182 7.270 7.613
226 H3* C 20 H3* NPC 20 7.852 9.840 8.364
227 1H2* C 20 1H2* NPC 20 7.523 9.421 5.469
228 2H2* C 20 2H2* NPC 20 6.318 9.760 6.734
229 H1* C 20 H1* NPC 20 7.130 7.092 5.538
230 H3 C 20 H3 NPC 20 2.837 7.161 4.248
231 1H4 C 20 1H4 NPC 20 0.650 7.700 6.945
232 2H4 C 20 2H4 NPC 20 0.658 7.335 5.288
233 H5 C 20 H5 NPC 20 2.661 7.902 8.399
234 H6 C 20 H6 NPC 20 5.073 8.104 8.322
235 1H5* C 21 1H5* NPC 21 8.873 10.035 4.197
236 2H5* C 21 2H5* NPC 21 10.245 11.129 4.157
237 H4* C 21 H4* NPC 21 9.331 11.391 2.189
238 H3* C 21 H3* NPC 21 8.658 13.632 3.829
239 1H2* C 21 1H2* NPC 21 6.792 13.992 1.477
240 2H2* C 21 2H2* NPC 21 6.240 13.658 3.150
241 H1* C 21 H1* NPC 21 6.416 11.692 0.859
242 H3 C 21 H3 NPC 21 2.160 10.896 2.247
243 1H4 C 21 1H4 NPC 21 1.928 10.682 5.669
244 2H4 C 21 2H4 NPC 21 1.005 10.500 4.231
245 H5 C 21 H5 NPC 21 4.073 11.265 5.831
246 H6 C 21 H6 NPC 21 6.321 11.592 4.517
247 H3T C 21 H3T NPC 21 8.988 14.776 1.962
Start of MODEL 13
Raw file had 247 H/Q atoms
Start of MODEL 13
1 1H5* C 1 1H5* C 1 -8.736 12.565 8.149
2 2H5* C 1 2H5* C 1 -10.155 11.596 8.372
3 H4* C 1 H4* C 1 -9.241 11.020 6.222
4 H3* C 1 H3* C 1 -9.546 8.898 8.151
5 1H2* C 1 1H2* C 1 -7.442 7.582 6.995
6 2H2* C 1 2H2* C 1 -7.202 8.516 8.440
7 H1* C 1 H1* C 1 -6.982 9.226 5.548
8 1H4 C 1 1H4 C 1 -0.732 9.721 7.558
9 2H4 C 1 2H4 C 1 -0.893 9.985 5.815
10 H5 C 1 H5 C 1 -2.701 9.106 8.788
11 H6 C 1 H6 C 1 -5.223 8.983 8.701
12 H5T C 1 H5T C 1 -8.920 10.166 9.618
13 1H5* C 2 1H5* C 2 -10.676 8.810 3.902
14 2H5* C 2 2H5* C 2 -11.745 7.759 3.035
15 H4* C 2 H4* C 2 -9.766 7.628 1.771
16 H3* C 2 H3* C 2 -9.656 5.281 3.686
17 1H2* C 2 1H2* C 2 -7.889 5.247 1.291
18 2H2* C 2 2H2* C 2 -7.599 4.789 2.983
19 H1* C 2 H1* C 2 -7.201 7.412 1.600
20 1H4 C 2 1H4 C 2 -2.765 6.303 6.333
21 2H4 C 2 2H4 C 2 -1.853 6.773 4.905
22 H5 C 2 H5 C 2 -5.012 6.022 6.367
23 H6 C 2 H6 C 2 -7.138 6.109 5.015
24 1H5* T 3 1H5* T 3 -9.140 4.897 -0.635
25 2H5* T 3 2H5* T 3 -9.891 3.526 -1.381
26 H4* T 3 H4* T 3 -7.675 4.134 -2.403
27 H3* T 3 H3* T 3 -8.284 1.415 -1.600
28 1H2* T 3 1H2* T 3 -5.525 1.056 -1.599
29 2H2* T 3 2H2* T 3 -6.453 1.175 -0.105
30 H1* T 3 H1* T 3 -4.872 3.331 -1.507
31 H3 T 3 H3 T 3 -2.066 3.470 2.066
32 1H5M T 3 1H5M T 3 -5.902 3.602 4.944
33 2H5M T 3 2H5M T 3 -7.199 2.921 3.967
34 3H5M T 3 3H5M T 3 -5.934 1.888 4.673
35 H6 T 3 H6 T 3 -6.813 2.735 1.530
36 1H5* A 4 1H5* A 4 -4.587 2.268 -3.528
37 2H5* A 4 2H5* A 4 -4.262 1.547 -5.081
38 H4* A 4 H4* A 4 -2.159 1.655 -4.006
39 H3* A 4 H3* A 4 -3.243 -1.206 -4.006
40 1H2* A 4 1H2* A 4 -0.616 -1.222 -2.768
41 2H2* A 4 2H2* A 4 -2.133 -1.707 -2.027
42 H1* A 4 H1* A 4 -0.695 0.927 -1.979
43 H8 A 4 H8 A 4 -3.788 -0.192 -0.063
44 1H6 A 4 1H6 A 4 0.091 -0.096 4.947
45 2H6 A 4 2H6 A 4 -1.529 -0.598 4.509
46 H2 A 4 H2 A 4 2.491 0.285 1.417
47 1H5* T 5 1H5* T 5 1.034 -0.482 -4.188
48 2H5* T 5 2H5* T 5 1.787 -1.210 -5.614
49 H4* T 5 H4* T 5 3.365 -1.369 -3.766
50 H3* T 5 H3* T 5 2.118 -3.912 -4.635
51 1H2* T 5 1H2* T 5 3.779 -4.663 -2.392
52 2H2* T 5 2H2* T 5 2.000 -4.819 -2.608
53 H1* T 5 H1* T 5 3.590 -2.704 -1.229
54 H3 T 5 H3 T 5 1.374 -3.412 2.671
55 1H5M T 5 1H5M T 5 -2.751 -3.478 0.255
56 2H5M T 5 2H5M T 5 -2.267 -3.815 -1.393
57 3H5M T 5 3H5M T 5 -2.288 -5.107 -0.182
58 H6 T 5 H6 T 5 0.068 -3.570 -1.987
59 1H5* T 6 1H5* T 6 6.347 -4.345 -3.254
60 2H5* T 6 2H5* T 6 7.320 -5.461 -4.187
61 H4* T 6 H4* T 6 7.632 -5.894 -1.786
62 H3* T 6 H3* T 6 6.393 -8.031 -3.438
63 1H2* T 6 1H2* T 6 6.307 -9.104 -0.765
64 2H2* T 6 2H2* T 6 4.982 -8.752 -1.853
65 H1* T 6 H1* T 6 6.181 -7.040 0.339
66 H3 T 6 H3 T 6 2.401 -6.878 2.763
67 1H5M T 6 1H5M T 6 0.208 -8.081 -1.560
68 2H5M T 6 2H5M T 6 -0.240 -6.454 -1.099
69 3H5M T 6 3H5M T 6 0.857 -6.686 -2.456
70 H6 T 6 H6 T 6 3.302 -7.061 -1.991
71 1H5* C 7 1H5* C 7 9.069 -9.346 0.160
72 2H5* C 7 2H5* C 7 10.042 -10.742 -0.270
73 H4* C 7 H4* C 7 9.034 -11.037 2.009
74 H3* C 7 H3* C 7 8.208 -12.890 -0.225
75 1H2* C 7 1H2* C 7 6.834 -13.777 2.200
76 2H2* C 7 2H2* C 7 6.180 -13.346 0.633
77 H1* C 7 H1* C 7 6.559 -11.632 3.075
78 1H4 C 7 1H4 C 7 0.606 -10.309 0.376
79 2H4 C 7 2H4 C 7 0.637 -10.152 2.142
80 H5 C 7 H5 C 7 2.793 -10.474 -0.699
81 H6 C 7 H6 C 7 5.225 -11.087 -0.328
82 H3T C 7 H3T C 7 9.108 -14.382 1.107
83 1H5* G 8 1H5* G 8 -3.799 -12.294 12.690
84 2H5* G 8 2H5* G 8 -4.156 -11.412 11.215
85 H4* G 8 H4* G 8 -1.413 -12.696 11.841
86 H3* G 8 H3* G 8 -2.402 -9.954 12.418
87 1H2* G 8 1H2* G 8 -0.028 -9.274 11.164
88 2H2* G 8 2H2* G 8 -1.584 -9.070 10.486
89 H1* G 8 H1* G 8 0.192 -11.368 9.937
90 H8 G 8 H8 G 8 -2.808 -9.467 8.310
91 H1 G 8 H1 G 8 2.095 -10.816 4.397
92 1H2 G 8 1H2 G 8 3.388 -12.285 7.238
93 2H2 G 8 2H2 G 8 3.681 -11.851 5.543
94 H5T G 8 H5T G 8 -4.905 -13.474 11.032
95 1H5* A 9 1H5* A 9 1.903 -10.328 12.168
96 2H5* A 9 2H5* A 9 2.803 -9.607 13.502
97 H4* A 9 H4* A 9 3.972 -8.855 11.607
98 H3* A 9 H3* A 9 2.644 -6.939 12.877
99 1H2* A 9 1H2* A 9 3.570 -5.481 10.529
100 2H2* A 9 2H2* A 9 1.883 -5.806 10.945
101 H1* A 9 H1* A 9 3.689 -7.611 9.154
102 H8 A 9 H8 A 9 -0.170 -6.791 9.605
103 1H6 A 9 1H6 A 9 -0.034 -6.470 3.370
104 2H6 A 9 2H6 A 9 -0.990 -5.920 4.698
105 H2 A 9 H2 A 9 4.061 -7.277 4.717
106 1H5* A 10 1H5* A 10 6.379 -6.124 10.796
107 2H5* A 10 2H5* A 10 7.827 -5.259 11.276
108 H4* A 10 H4* A 10 7.275 -4.315 9.064
109 H3* A 10 H3* A 10 6.500 -2.412 11.239
110 1H2* A 10 1H2* A 10 5.749 -1.113 8.900
111 2H2* A 10 2H2* A 10 4.749 -1.704 9.968
112 H1* A 10 H1* A 10 5.811 -3.341 7.623
113 H8 A 10 H8 A 10 2.682 -3.114 9.837
114 1H6 A 10 1H6 A 10 -0.367 -3.446 4.237
115 2H6 A 10 2H6 A 10 -0.712 -2.990 5.884
116 H2 A 10 H2 A 10 3.866 -3.371 3.501
117 1H5* T 11 1H5* T 11 9.251 -1.448 7.695
118 2H5* T 11 2H5* T 11 10.383 -0.099 7.706
119 H4* T 11 H4* T 11 9.128 -0.360 5.477
120 H3* T 11 H3* T 11 9.068 2.201 6.940
121 1H2* T 11 1H2* T 11 7.283 2.640 4.695
122 2H2* T 11 2H2* T 11 6.805 2.542 6.308
123 H1* T 11 H1* T 11 6.943 0.209 4.317
124 H3 T 11 H3 T 11 2.428 0.190 4.130
125 1H5M T 11 1H5M T 11 3.768 0.478 9.341
126 2H5M T 11 2H5M T 11 3.010 2.027 8.924
127 3H5M T 11 3H5M T 11 2.126 0.507 8.798
128 H6 T 11 H6 T 11 5.698 1.016 7.640
129 1H5* A 12 1H5* A 12 8.144 1.591 2.964
130 2H5* A 12 2H5* A 12 9.250 2.185 1.746
131 H4* A 12 H4* A 12 7.320 2.068 0.696
132 H3* A 12 H3* A 12 7.777 4.947 1.670
133 1H2* A 12 1H2* A 12 5.305 5.247 0.254
134 2H2* A 12 2H2* A 12 5.570 5.555 1.910
135 H1* A 12 H1* A 12 4.568 2.980 0.735
136 H8 A 12 H8 A 12 5.017 3.908 4.320
137 1H6 A 12 1H6 A 12 -1.367 3.845 4.375
138 2H6 A 12 2H6 A 12 -0.158 4.142 5.498
139 H2 A 12 H2 A 12 -0.003 3.733 0.308
140 1H5* G 13 1H5* G 13 5.773 4.787 -1.808
141 2H5* G 13 2H5* G 13 6.359 5.639 -3.258
142 H4* G 13 H4* G 13 4.038 5.826 -3.293
143 H3* G 13 H3* G 13 5.303 8.396 -2.475
144 1H2* G 13 1H2* G 13 2.572 9.053 -2.233
145 2H2* G 13 2H2* G 13 3.709 8.831 -0.947
146 H1* G 13 H1* G 13 1.796 6.711 -1.832
147 H8 G 13 H8 G 13 4.088 7.537 1.156
148 H1 G 13 H1 G 13 -2.174 6.946 2.479
149 1H2 G 13 1H2 G 13 -2.554 6.614 -0.810
150 2H2 G 13 2H2 G 13 -3.327 6.929 0.713
151 1H5* G 14 1H5* G 14 1.347 8.602 -4.588
152 2H5* G 14 2H5* G 14 1.289 9.842 -5.843
153 H4* G 14 H4* G 14 -0.752 10.045 -4.544
154 H3* G 14 H3* G 14 1.254 12.225 -4.081
155 1H2* G 14 1H2* G 14 -1.024 12.871 -2.390
156 2H2* G 14 2H2* G 14 0.635 12.585 -1.897
157 H1* G 14 H1* G 14 -1.643 10.675 -2.059
158 H8 G 14 H8 G 14 1.928 10.628 -0.581
159 H1 G 14 H1 G 14 -2.777 10.147 3.775
160 1H2 G 14 1H2 G 14 -4.821 10.492 1.075
161 2H2 G 14 2H2 G 14 -4.686 10.378 2.825
162 H3T G 14 H3T G 14 -0.287 12.329 -5.709
163 1H5* C 15 1H5* NPC 15 -9.288 -10.473 2.500
164 2H5* C 15 2H5* NPC 15 -10.831 -9.706 2.899
165 H4* C 15 H4* NPC 15 -9.952 -10.193 5.020
166 H3* C 15 H3* NPC 15 -10.182 -7.470 4.475
167 1H2* C 15 1H2* NPC 15 -7.864 -6.774 5.659
168 2H2* C 15 2H2* NPC 15 -7.922 -7.117 3.929
169 H1* C 15 H1* NPC 15 -7.056 -8.902 6.183
170 H3 C 15 H3 NPC 15 -2.833 -9.121 5.063
171 1H4 C 15 1H4 NPC 15 -2.235 -8.846 1.640
172 2H4 C 15 2H4 NPC 15 -1.404 -9.179 3.107
173 H5 C 15 H5 NPC 15 -4.543 -8.836 1.310
174 H6 C 15 H6 NPC 15 -6.804 -8.707 2.472
175 H5T C 15 H5T NPC 15 -9.779 -7.680 2.642
176 1H5* T 16 1H5* T 16 -8.956 -8.108 9.108
177 2H5* T 16 2H5* T 16 -9.946 -7.014 10.069
178 H4* T 16 H4* T 16 -7.644 -7.350 11.000
179 H3* T 16 H3* T 16 -8.639 -4.666 10.683
180 1H2* T 16 1H2* T 16 -5.950 -3.942 10.708
181 2H2* T 16 2H2* T 16 -6.964 -4.029 9.265
182 H1* T 16 H1* T 16 -5.112 -6.084 10.507
183 H3 T 16 H3 T 16 -1.936 -5.910 7.296
184 1H5M T 16 1H5M T 16 -5.636 -3.524 4.740
185 2H5M T 16 2H5M T 16 -5.057 -4.970 3.941
186 3H5M T 16 3H5M T 16 -6.618 -4.998 4.724
187 H6 T 16 H6 T 16 -6.687 -5.056 7.328
188 1H5* T 17 1H5* T 17 -4.986 -3.013 12.394
189 2H5* T 17 2H5* T 17 -4.491 -4.724 12.639
190 H4* T 17 H4* T 17 -3.305 -4.020 14.715
191 H3* T 17 H3* T 17 -4.659 -1.766 15.052
192 1H2* T 17 1H2* T 17 -3.188 -0.019 13.560
193 2H2* T 17 2H2* T 17 -4.427 -1.003 12.734
194 H1* T 17 H1* T 17 -1.376 -1.494 12.854
195 H3 T 17 H3 T 17 -0.215 -2.720 8.708
196 1H5M T 17 1H5M T 17 -5.555 -2.139 8.559
197 2H5M T 17 2H5M T 17 -4.939 -0.576 8.102
198 3H5M T 17 3H5M T 17 -4.594 -1.968 7.084
199 H6 T 17 H6 T 17 -4.472 -1.537 10.653
200 1H5* G 18 1H5* G 18 -0.096 -1.144 15.501
201 2H5* G 18 2H5* G 18 0.441 0.102 16.694
202 H4* G 18 H4* G 18 1.989 0.096 14.728
203 H3* G 18 H3* G 18 0.385 2.515 15.088
204 1H2* G 18 1H2* G 18 2.599 2.254 12.956
205 2H2* G 18 2H2* G 18 1.229 3.285 12.748
206 H1* G 18 H1* G 18 1.348 0.723 11.541
207 H8 G 18 H8 G 18 -1.455 2.315 13.775
208 H1 G 18 H1 G 18 -2.757 1.775 7.457
209 1H2 G 18 1H2 G 18 0.094 0.740 7.003
210 2H2 G 18 2H2 G 18 -1.509 1.039 6.429
211 1H5* T 19 1H5* T 19 4.855 2.960 13.660
212 2H5* T 19 2H5* T 19 5.537 4.272 14.599
213 H4* T 19 H4* T 19 6.426 4.393 12.394
214 H3* T 19 H3* T 19 4.912 6.733 13.295
215 1H2* T 19 1H2* T 19 4.721 7.416 10.647
216 2H2* T 19 2H2* T 19 3.474 6.766 11.551
217 H1* T 19 H1* T 19 5.504 5.301 9.814
218 H3 T 19 H3 T 19 2.363 4.007 6.557
219 1H5M T 19 1H5M T 19 -0.404 5.875 10.721
220 2H5M T 19 2H5M T 19 -1.198 4.568 9.795
221 3H5M T 19 3H5M T 19 -0.210 4.234 11.216
222 H6 T 19 H6 T 19 2.016 5.172 11.231
223 1H5* C 20 1H5* NPC 20 8.360 6.703 9.901
224 2H5* C 20 2H5* NPC 20 9.188 8.260 9.906
225 H4* C 20 H4* NPC 20 9.151 7.282 7.640
226 H3* C 20 H3* NPC 20 7.988 9.953 8.245
227 1H2* C 20 1H2* NPC 20 7.612 9.478 5.381
228 2H2* C 20 2H2* NPC 20 6.418 9.864 6.661
229 H1* C 20 H1* NPC 20 7.045 7.168 5.544
230 H3 C 20 H3 NPC 20 2.729 7.258 4.346
231 1H4 C 20 1H4 NPC 20 0.667 7.833 7.139
232 2H4 C 20 2H4 NPC 20 0.570 7.475 5.481
233 H5 C 20 H5 NPC 20 2.640 8.132 8.465
234 H6 C 20 H6 NPC 20 5.102 8.318 8.310
235 1H5* C 21 1H5* NPC 21 9.152 9.875 4.078
236 2H5* C 21 2H5* NPC 21 10.491 11.019 3.887
237 H4* C 21 H4* NPC 21 9.162 11.253 1.966
238 H3* C 21 H3* NPC 21 8.964 13.478 3.828
239 1H2* C 21 1H2* NPC 21 7.101 14.001 1.482
240 2H2* C 21 2H2* NPC 21 6.549 13.835 3.184
241 H1* C 21 H1* NPC 21 6.404 11.732 1.031
242 H3 C 21 H3 NPC 21 2.159 11.448 2.594
243 1H4 C 21 1H4 NPC 21 2.007 11.415 6.021
244 2H4 C 21 2H4 NPC 21 1.026 11.101 4.633
245 H5 C 21 H5 NPC 21 4.250 11.659 6.092
246 H6 C 21 H6 NPC 21 6.464 11.830 4.638
247 H3T C 21 H3T NPC 21 9.397 14.661 2.127
Start of MODEL 14
Raw file had 247 H/Q atoms
Start of MODEL 14
1 1H5* C 1 1H5* C 1 -8.803 13.034 7.875
2 2H5* C 1 2H5* C 1 -9.799 11.854 8.691
3 H4* C 1 H4* C 1 -9.417 11.410 6.202
4 H3* C 1 H3* C 1 -9.545 9.390 8.175
5 1H2* C 1 1H2* C 1 -7.517 7.940 6.934
6 2H2* C 1 2H2* C 1 -7.219 8.938 8.333
7 H1* C 1 H1* C 1 -7.060 9.450 5.376
8 1H4 C 1 1H4 C 1 -0.847 9.997 7.420
9 2H4 C 1 2H4 C 1 -0.947 10.263 5.687
10 H5 C 1 H5 C 1 -2.796 9.603 8.673
11 H6 C 1 H6 C 1 -5.308 9.546 8.562
12 H5T C 1 H5T C 1 -7.829 10.876 9.378
13 1H5* C 2 1H5* C 2 -10.737 8.905 3.891
14 2H5* C 2 2H5* C 2 -11.715 7.764 3.087
15 H4* C 2 H4* C 2 -9.727 7.724 1.839
16 H3* C 2 H3* C 2 -9.756 5.314 3.717
17 1H2* C 2 1H2* C 2 -7.783 5.246 1.438
18 2H2* C 2 2H2* C 2 -7.574 4.916 3.210
19 H1* C 2 H1* C 2 -7.236 7.434 1.672
20 1H4 C 2 1H4 C 2 -2.755 6.714 6.451
21 2H4 C 2 2H4 C 2 -1.864 7.018 4.925
22 H5 C 2 H5 C 2 -5.058 6.442 6.498
23 H6 C 2 H6 C 2 -7.127 6.325 5.105
24 1H5* T 3 1H5* T 3 -8.961 5.100 -0.717
25 2H5* T 3 2H5* T 3 -9.807 3.810 -1.441
26 H4* T 3 H4* T 3 -7.677 4.266 -2.623
27 H3* T 3 H3* T 3 -8.293 1.589 -1.830
28 1H2* T 3 1H2* T 3 -5.597 1.152 -1.806
29 2H2* T 3 2H2* T 3 -6.509 1.218 -0.301
30 H1* T 3 H1* T 3 -4.775 3.343 -1.651
31 H3 T 3 H3 T 3 -2.163 3.566 1.972
32 1H5M T 3 1H5M T 3 -6.175 3.542 4.712
33 2H5M T 3 2H5M T 3 -7.302 2.664 3.677
34 3H5M T 3 3H5M T 3 -5.997 1.795 4.534
35 H6 T 3 H6 T 3 -6.844 2.742 1.341
36 1H5* A 4 1H5* A 4 -4.567 2.223 -3.715
37 2H5* A 4 2H5* A 4 -4.212 1.501 -5.295
38 H4* A 4 H4* A 4 -2.154 1.591 -4.152
39 H3* A 4 H3* A 4 -3.244 -1.235 -4.005
40 1H2* A 4 1H2* A 4 -0.579 -1.141 -2.780
41 2H2* A 4 2H2* A 4 -2.102 -1.672 -2.039
42 H1* A 4 H1* A 4 -0.710 1.005 -2.054
43 H8 A 4 H8 A 4 -3.878 -0.151 -0.192
44 1H6 A 4 1H6 A 4 -0.239 -0.225 4.955
45 2H6 A 4 2H6 A 4 -1.842 -0.556 4.366
46 H2 A 4 H2 A 4 2.339 0.297 1.459
47 1H5* T 5 1H5* T 5 1.138 -0.584 -4.260
48 2H5* T 5 2H5* T 5 1.895 -1.464 -5.599
49 H4* T 5 H4* T 5 3.438 -1.492 -3.701
50 H3* T 5 H3* T 5 2.096 -4.048 -4.465
51 1H2* T 5 1H2* T 5 3.725 -4.717 -2.176
52 2H2* T 5 2H2* T 5 1.967 -4.855 -2.408
53 H1* T 5 H1* T 5 3.622 -2.723 -1.107
54 H3 T 5 H3 T 5 1.373 -3.516 2.835
55 1H5M T 5 1H5M T 5 -2.669 -4.087 0.720
56 2H5M T 5 2H5M T 5 -2.503 -3.161 -0.767
57 3H5M T 5 3H5M T 5 -2.143 -4.892 -0.759
58 H6 T 5 H6 T 5 0.068 -3.488 -1.866
59 1H5* T 6 1H5* T 6 6.377 -4.617 -3.273
60 2H5* T 6 2H5* T 6 7.273 -5.680 -4.392
61 H4* T 6 H4* T 6 7.796 -6.337 -2.097
62 H3* T 6 H3* T 6 6.251 -8.260 -3.720
63 1H2* T 6 1H2* T 6 6.301 -9.500 -1.131
64 2H2* T 6 2H2* T 6 4.885 -8.994 -2.068
65 H1* T 6 H1* T 6 6.424 -7.565 0.124
66 H3 T 6 H3 T 6 2.799 -7.095 2.847
67 1H5M T 6 1H5M T 6 0.302 -8.077 -1.379
68 2H5M T 6 2H5M T 6 0.007 -6.404 -0.970
69 3H5M T 6 3H5M T 6 1.018 -6.823 -2.328
70 H6 T 6 H6 T 6 3.408 -7.214 -2.003
71 1H5* C 7 1H5* C 7 8.697 -9.439 -0.322
72 2H5* C 7 2H5* C 7 9.948 -10.702 -0.645
73 H4* C 7 H4* C 7 9.151 -11.027 1.632
74 H3* C 7 H3* C 7 8.425 -13.066 -0.420
75 1H2* C 7 1H2* C 7 6.773 -13.978 1.709
76 2H2* C 7 2H2* C 7 6.234 -13.281 0.198
77 H1* C 7 H1* C 7 6.681 -11.890 2.854
78 1H4 C 7 1H4 C 7 0.601 -10.435 0.572
79 2H4 C 7 2H4 C 7 0.693 -10.237 2.322
80 H5 C 7 H5 C 7 2.698 -10.530 -0.637
81 H6 C 7 H6 C 7 5.121 -11.179 -0.413
82 H3T C 7 H3T C 7 9.293 -14.384 0.982
83 1H5* G 8 1H5* G 8 -3.661 -11.941 12.785
84 2H5* G 8 2H5* G 8 -3.997 -11.314 11.168
85 H4* G 8 H4* G 8 -1.342 -12.672 11.936
86 H3* G 8 H3* G 8 -2.177 -9.857 12.485
87 1H2* G 8 1H2* G 8 0.159 -9.223 11.263
88 2H2* G 8 2H2* G 8 -1.418 -9.037 10.568
89 H1* G 8 H1* G 8 0.408 -11.303 10.083
90 H8 G 8 H8 G 8 -2.594 -9.495 8.440
91 H1 G 8 H1 G 8 2.329 -10.679 4.483
92 1H2 G 8 1H2 G 8 3.751 -11.989 7.270
93 2H2 G 8 2H2 G 8 3.945 -11.703 5.544
94 H5T G 8 H5T G 8 -4.762 -13.443 11.523
95 1H5* A 9 1H5* A 9 1.964 -10.327 12.214
96 2H5* A 9 2H5* A 9 2.923 -9.797 13.507
97 H4* A 9 H4* A 9 4.100 -8.955 11.709
98 H3* A 9 H3* A 9 2.938 -6.996 13.078
99 1H2* A 9 1H2* A 9 3.522 -5.459 10.765
100 2H2* A 9 2H2* A 9 1.866 -5.914 11.220
101 H1* A 9 H1* A 9 3.794 -7.480 9.352
102 H8 A 9 H8 A 9 -0.069 -6.793 9.690
103 1H6 A 9 1H6 A 9 0.358 -6.546 3.437
104 2H6 A 9 2H6 A 9 -0.724 -6.019 4.691
105 H2 A 9 H2 A 9 4.335 -7.310 4.923
106 1H5* A 10 1H5* A 10 6.795 -6.347 10.905
107 2H5* A 10 2H5* A 10 8.162 -5.341 11.215
108 H4* A 10 H4* A 10 7.333 -4.503 9.116
109 H3* A 10 H3* A 10 6.506 -2.618 11.335
110 1H2* A 10 1H2* A 10 5.888 -1.380 8.903
111 2H2* A 10 2H2* A 10 4.865 -1.893 10.002
112 H1* A 10 H1* A 10 5.796 -3.662 7.776
113 H8 A 10 H8 A 10 2.742 -3.167 10.033
114 1H6 A 10 1H6 A 10 -0.336 -3.423 4.411
115 2H6 A 10 2H6 A 10 -0.713 -3.026 6.064
116 H2 A 10 H2 A 10 3.866 -3.424 3.680
117 1H5* T 11 1H5* T 11 8.454 -1.773 7.532
118 2H5* T 11 2H5* T 11 9.895 -0.704 7.601
119 H4* T 11 H4* T 11 8.820 -0.508 5.382
120 H3* T 11 H3* T 11 8.717 1.915 7.016
121 1H2* T 11 1H2* T 11 6.993 2.576 4.824
122 2H2* T 11 2H2* T 11 6.451 2.370 6.428
123 H1* T 11 H1* T 11 6.523 0.321 4.164
124 H3 T 11 H3 T 11 2.038 0.178 4.176
125 1H5M T 11 1H5M T 11 1.794 0.573 8.855
126 2H5M T 11 2H5M T 11 3.183 -0.429 9.250
127 3H5M T 11 3H5M T 11 3.336 1.339 9.246
128 H6 T 11 H6 T 11 5.403 0.688 7.583
129 1H5* A 12 1H5* A 12 8.147 1.729 2.855
130 2H5* A 12 2H5* A 12 9.195 2.554 1.790
131 H4* A 12 H4* A 12 7.242 2.259 0.731
132 H3* A 12 H3* A 12 7.678 5.111 1.584
133 1H2* A 12 1H2* A 12 5.156 5.335 0.250
134 2H2* A 12 2H2* A 12 5.439 5.741 1.862
135 H1* A 12 H1* A 12 4.412 3.093 0.759
136 H8 A 12 H8 A 12 4.876 4.142 4.368
137 1H6 A 12 1H6 A 12 -1.558 3.906 4.351
138 2H6 A 12 2H6 A 12 -0.350 4.193 5.502
139 H2 A 12 H2 A 12 -0.071 3.633 0.291
140 1H5* G 13 1H5* G 13 5.479 4.955 -1.857
141 2H5* G 13 2H5* G 13 6.137 5.712 -3.333
142 H4* G 13 H4* G 13 3.811 6.054 -3.414
143 H3* G 13 H3* G 13 5.249 8.553 -2.702
144 1H2* G 13 1H2* G 13 2.692 9.411 -2.215
145 2H2* G 13 2H2* G 13 3.845 9.026 -0.979
146 H1* G 13 H1* G 13 1.666 7.150 -1.926
147 H8 G 13 H8 G 13 4.043 7.724 1.075
148 H1 G 13 H1 G 13 -2.234 7.180 2.437
149 1H2 G 13 1H2 G 13 -2.527 7.005 -0.956
150 2H2 G 13 2H2 G 13 -3.382 7.174 0.568
151 1H5* G 14 1H5* G 14 1.217 8.678 -4.712
152 2H5* G 14 2H5* G 14 1.028 9.865 -5.999
153 H4* G 14 H4* G 14 -1.003 9.906 -4.665
154 H3* G 14 H3* G 14 0.601 12.342 -4.791
155 1H2* G 14 1H2* G 14 -0.488 13.100 -2.304
156 2H2* G 14 2H2* G 14 1.104 12.264 -2.459
157 H1* G 14 H1* G 14 -1.568 11.090 -2.085
158 H8 G 14 H8 G 14 1.999 11.010 -0.668
159 H1 G 14 H1 G 14 -2.716 10.258 3.600
160 1H2 G 14 1H2 G 14 -4.733 10.301 0.877
161 2H2 G 14 2H2 G 14 -4.657 10.368 2.610
162 H3T G 14 H3T G 14 -1.637 12.111 -5.395
163 1H5* C 15 1H5* NPC 15 -9.124 -10.319 2.271
164 2H5* C 15 2H5* NPC 15 -10.516 -9.381 2.730
165 H4* C 15 H4* NPC 15 -9.683 -10.135 4.753
166 H3* C 15 H3* NPC 15 -9.838 -7.341 4.308
167 1H2* C 15 1H2* NPC 15 -7.610 -6.852 5.796
168 2H2* C 15 2H2* NPC 15 -7.558 -6.953 4.007
169 H1* C 15 H1* NPC 15 -6.822 -9.004 6.105
170 H3 C 15 H3 NPC 15 -2.584 -9.138 5.090
171 1H4 C 15 1H4 NPC 15 -1.932 -8.612 1.676
172 2H4 C 15 2H4 NPC 15 -1.132 -8.979 3.164
173 H5 C 15 H5 NPC 15 -4.170 -8.409 1.319
174 H6 C 15 H6 NPC 15 -6.445 -8.405 2.461
175 H5T C 15 H5T NPC 15 -9.334 -7.503 2.403
176 1H5* T 16 1H5* T 16 -8.715 -8.137 9.008
177 2H5* T 16 2H5* T 16 -9.743 -6.986 9.906
178 H4* T 16 H4* T 16 -7.438 -7.301 10.932
179 H3* T 16 H3* T 16 -8.481 -4.670 10.402
180 1H2* T 16 1H2* T 16 -5.796 -3.951 10.654
181 2H2* T 16 2H2* T 16 -6.712 -3.969 9.155
182 H1* T 16 H1* T 16 -4.902 -6.033 10.449
183 H3 T 16 H3 T 16 -1.760 -6.026 7.228
184 1H5M T 16 1H5M T 16 -5.432 -3.604 4.653
185 2H5M T 16 2H5M T 16 -4.917 -5.105 3.855
186 3H5M T 16 3H5M T 16 -6.476 -5.045 4.720
187 H6 T 16 H6 T 16 -6.446 -5.020 7.288
188 1H5* T 17 1H5* T 17 -5.077 -2.833 12.383
189 2H5* T 17 2H5* T 17 -4.686 -4.556 12.633
190 H4* T 17 H4* T 17 -3.523 -3.951 14.794
191 H3* T 17 H3* T 17 -4.750 -1.597 15.065
192 1H2* T 17 1H2* T 17 -3.154 0.021 13.633
193 2H2* T 17 2H2* T 17 -4.453 -0.852 12.812
194 H1* T 17 H1* T 17 -1.412 -1.496 12.945
195 H3 T 17 H3 T 17 -0.234 -2.812 8.826
196 1H5M T 17 1H5M T 17 -5.537 -2.323 8.470
197 2H5M T 17 2H5M T 17 -5.113 -0.639 8.378
198 3H5M T 17 3H5M T 17 -4.559 -1.705 7.125
199 H6 T 17 H6 T 17 -4.505 -1.393 10.703
200 1H5* G 18 1H5* G 18 -0.053 -1.111 15.691
201 2H5* G 18 2H5* G 18 0.393 0.232 16.828
202 H4* G 18 H4* G 18 1.987 0.115 14.850
203 H3* G 18 H3* G 18 0.438 2.569 15.146
204 1H2* G 18 1H2* G 18 2.600 2.161 13.001
205 2H2* G 18 2H2* G 18 1.241 3.230 12.793
206 H1* G 18 H1* G 18 1.260 0.668 11.666
207 H8 G 18 H8 G 18 -1.383 2.338 13.824
208 H1 G 18 H1 G 18 -2.910 1.658 7.660
209 1H2 G 18 1H2 G 18 -0.188 0.458 7.105
210 2H2 G 18 2H2 G 18 -1.765 0.760 6.587
211 1H5* T 19 1H5* T 19 4.614 2.840 13.638
212 2H5* T 19 2H5* T 19 5.468 4.094 14.580
213 H4* T 19 H4* T 19 6.250 4.243 12.370
214 H3* T 19 H3* T 19 4.757 6.619 13.310
215 1H2* T 19 1H2* T 19 4.564 7.261 10.586
216 2H2* T 19 2H2* T 19 3.351 6.641 11.518
217 H1* T 19 H1* T 19 5.301 5.113 9.852
218 H3 T 19 H3 T 19 2.182 3.877 6.564
219 1H5M T 19 1H5M T 19 -0.604 5.870 10.548
220 2H5M T 19 2H5M T 19 -1.359 4.446 9.829
221 3H5M T 19 3H5M T 19 -0.354 4.350 11.345
222 H6 T 19 H6 T 19 1.842 5.041 11.244
223 1H5* C 20 1H5* NPC 20 8.045 6.270 9.837
224 2H5* C 20 2H5* NPC 20 9.060 7.672 9.983
225 H4* C 20 H4* NPC 20 9.012 6.874 7.635
226 H3* C 20 H3* NPC 20 8.086 9.615 8.289
227 1H2* C 20 1H2* NPC 20 7.574 9.287 5.492
228 2H2* C 20 2H2* NPC 20 6.405 9.736 6.757
229 H1* C 20 H1* NPC 20 6.878 7.019 5.515
230 H3 C 20 H3 NPC 20 2.652 7.375 4.304
231 1H4 C 20 1H4 NPC 20 0.576 7.977 7.074
232 2H4 C 20 2H4 NPC 20 0.465 7.589 5.439
233 H5 C 20 H5 NPC 20 2.547 8.092 8.464
234 H6 C 20 H6 NPC 20 5.049 8.204 8.312
235 1H5* C 21 1H5* NPC 21 9.123 9.742 4.176
236 2H5* C 21 2H5* NPC 21 10.528 10.801 4.010
237 H4* C 21 H4* NPC 21 9.241 11.296 2.170
238 H3* C 21 H3* NPC 21 8.981 13.389 4.209
239 1H2* C 21 1H2* NPC 21 7.217 14.061 1.826
240 2H2* C 21 2H2* NPC 21 6.641 13.771 3.507
241 H1* C 21 H1* NPC 21 6.514 11.859 1.187
242 H3 C 21 H3 NPC 21 2.222 11.713 2.643
243 1H4 C 21 1H4 NPC 21 1.993 11.323 6.036
244 2H4 C 21 2H4 NPC 21 1.037 11.270 4.601
245 H5 C 21 H5 NPC 21 4.307 11.412 6.198
246 H6 C 21 H6 NPC 21 6.471 11.704 4.787
247 H3T C 21 H3T NPC 21 9.494 14.673 2.586
No H/Q in entry = 247
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