Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
1641 | 1at4 RC | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 1H5* G 1 H5' G 1 -5.293 -10.484 -1.020
2 2H5* G 1 2H5' G 1 -3.418 -11.586 -1.734
3 H4* G 1 H4' G 1 -1.523 -10.175 -2.490
4 H3* G 1 H3' G 1 -1.857 -11.094 0.102
5 1H2* G 1 1H2' G 1 -1.102 -8.773 1.320
6 2H2* G 1 2H2' G 1 -2.818 -9.035 0.887
7 H1* G 1 H1' G 1 -0.689 -7.628 -0.767
8 H8 G 1 H8 G 1 -4.541 -7.272 -0.231
9 H1 G 1 H1 G 1 -1.100 -1.983 1.009
10 1H2 G 1 1H2 G 1 1.610 -4.147 0.241
11 2H2 G 1 2H2 G 1 1.169 -2.529 0.763
12 1H5* A 2 1H5' A 2 1.968 -8.319 -0.490
13 2H5* A 2 2H5' A 2 3.340 -9.190 0.217
14 H4* A 2 H4' A 2 3.499 -6.801 0.520
15 H3* A 2 H3' A 2 3.650 -8.665 2.767
16 1H2* A 2 1H2' A 2 3.457 -6.303 4.281
17 2H2* A 2 2H2' A 2 2.133 -7.471 4.070
18 H1* A 2 H1' A 2 2.718 -4.971 2.448
19 H8 A 2 H8 A 2 -0.440 -7.070 3.438
20 1H6 A 2 1H6 A 2 -2.991 -1.561 4.613
21 2H6 A 2 2H6 A 2 -3.230 -3.301 4.640
22 H2 A 2 H2 A 2 1.312 -0.891 3.670
23 1H5* G 3 1H5' G 3 5.885 -4.567 2.823
24 2H5* G 3 2H5' G 3 7.418 -4.655 3.712
25 H4* G 3 H4' G 3 6.106 -2.640 4.249
26 H3* G 3 H3' G 3 7.097 -4.471 6.285
27 1H2* G 3 1H2' G 3 5.270 -3.242 7.975
28 2H2* G 3 2H2' G 3 4.958 -4.796 7.151
29 H1* G 3 H1' G 3 4.280 -2.017 6.102
30 H8 G 3 H8 G 3 2.644 -5.584 6.372
31 H1 G 3 H1 G 3 -1.331 -0.638 7.409
32 1H2 G 3 1H2 G 3 1.602 1.269 6.964
33 2H2 G 3 2H2 G 3 -0.092 1.319 7.410
34 1H5* A 4 1H5' A 4 6.452 0.214 7.095
35 2H5* A 4 2H5' A 4 7.664 0.749 8.273
36 H4* A 4 H4' A 4 5.517 1.853 8.542
37 H3* A 4 H3' A 4 6.892 0.521 10.720
38 1H2* A 4 1H2' A 4 4.442 0.680 12.038
39 2H2* A 4 2H2' A 4 5.076 -0.815 11.309
40 H1* A 4 H1' A 4 3.189 1.222 10.087
41 H8 A 4 H8 A 4 3.858 -2.645 9.896
42 1H6 A 4 1H6 A 4 -2.273 -3.119 10.348
43 2H6 A 4 2H6 A 4 -0.745 -3.974 10.396
44 H2 A 4 H2 A 4 -1.240 1.203 10.607
45 1H5* G 5 1H5' G 5 3.935 4.209 11.920
46 2H5* G 5 2H5' G 5 4.633 4.954 13.370
47 H4* G 5 H4' G 5 2.217 4.716 13.538
48 H3* G 5 H3' G 5 4.001 3.664 15.572
49 1H2* G 5 1H2' G 5 1.908 2.052 16.369
50 2H2* G 5 2H2' G 5 3.225 1.494 15.296
51 H1* G 5 H1' G 5 0.546 2.674 14.444
52 H8 G 5 H8 G 5 3.019 -0.242 13.444
53 H1 G 5 H1 G 5 -3.163 -1.935 13.707
54 1H2 G 5 1H2 G 5 -3.642 1.457 14.614
55 2H2 G 5 2H2 G 5 -4.418 -0.104 14.412
56 1H5* A 6 1H5' A 6 -0.524 4.376 16.505
57 2H5* A 6 2H5' A 6 -0.722 5.039 18.140
58 H4* A 6 H4' A 6 -2.435 3.385 17.696
59 H3* A 6 H3' A 6 -0.615 3.110 19.951
60 1H2* A 6 1H2' A 6 -1.379 0.466 20.027
61 2H2* A 6 2H2' A 6 0.129 1.008 19.216
62 H1* A 6 H1' A 6 -2.625 0.709 17.935
63 H8 A 6 H8 A 6 1.117 -0.146 17.091
64 1H6 A 6 1H6 A 6 -1.176 -5.688 15.435
65 2H6 A 6 2H6 A 6 0.296 -4.763 15.705
66 H2 A 6 H2 A 6 -4.550 -3.163 16.790
67 H3T A 6 3HO' A 6 -2.551 2.279 20.870
68 1H5* T 8 H5' T 1 -7.611 -11.475 18.443
69 2H5* T 8 2H5' T 1 -8.552 -11.367 16.344
70 H4* T 8 H4' T 1 -9.322 -9.159 18.304
71 H3* T 8 H3' T 1 -10.051 -9.429 15.522
72 1H2* T 8 1H2' T 1 -8.602 -7.124 15.046
73 2H2* T 8 2H2' T 1 -7.973 -8.764 14.735
74 H1* T 8 H1' T 1 -7.689 -7.126 17.299
75 H3 T 8 H3 T 1 -3.543 -5.580 16.110
76 1H5M T 8 1H5M T 1 -3.861 -9.920 13.319
77 2H5M T 8 2H5M T 1 -2.337 -9.647 14.184
78 3H5M T 8 3H5M T 1 -3.546 -10.748 14.861
79 H6 T 8 H6 T 1 -5.852 -9.722 15.354
80 1H5* C 9 1H5' C 2 -10.316 -4.895 17.314
81 2H5* C 9 2H5' C 2 -11.771 -4.231 16.546
82 H4* C 9 H4' C 2 -10.041 -2.572 16.678
83 H3* C 9 H3' C 2 -11.226 -3.330 14.114
84 1H2* C 9 1H2' C 2 -9.102 -1.935 13.017
85 2H2* C 9 2H2' C 2 -9.216 -3.710 13.115
86 H1* C 9 H1' C 2 -7.899 -1.807 15.093
87 1H4 C 9 1H4 C 2 -3.164 -6.024 12.913
88 2H4 C 9 2H4 C 2 -2.458 -4.437 13.021
89 H5 C 9 H5 C 2 -5.612 -6.381 13.160
90 H6 C 9 H6 C 2 -7.652 -5.340 13.931
91 1H5* T 10 1H5' T 3 -9.521 1.024 14.941
92 2H5* T 10 2H5' T 3 -10.543 2.210 14.104
93 H4* T 10 H4' T 3 -8.147 2.799 14.025
94 H3* T 10 H3' T 3 -9.840 2.603 11.663
95 1H2* T 10 1H2' T 3 -7.441 2.541 10.257
96 2H2* T 10 2H2' T 3 -8.444 1.116 10.610
97 H1* T 10 H1' T 3 -6.127 2.223 12.268
98 H3 T 10 H3 T 3 -3.112 -0.830 10.699
99 1H5M T 10 1H5M T 3 -7.284 -3.357 9.490
100 2H5M T 10 2H5M T 3 -6.423 -4.216 10.781
101 3H5M T 10 3H5M T 3 -7.918 -3.334 11.145
102 H6 T 10 H6 T 3 -7.863 -0.956 11.417
103 1H5* C 11 1H5' C 4 -6.002 5.247 11.779
104 2H5* C 11 2H5' C 4 -6.205 6.729 10.826
105 H4* C 11 H4' C 4 -3.965 5.741 10.606
106 H3* C 11 H3' C 4 -5.706 6.248 8.272
107 1H2* C 11 1H2' C 4 -3.540 4.908 7.020
108 2H2* C 11 2H2' C 4 -5.193 4.286 7.272
109 H1* C 11 H1' C 4 -2.753 3.928 9.055
110 1H4 C 11 1H4 C 4 -5.050 -2.070 7.050
111 2H4 C 11 2H4 C 4 -3.322 -2.108 6.927
112 H5 C 11 H5 C 4 -6.281 -0.056 7.847
113 H6 C 11 H6 C 4 -6.026 2.249 8.530
114 1H5* T 12 1H5' T 5 -1.508 8.524 5.256
115 2H5* T 12 2H5' T 5 -2.395 7.089 4.696
116 H4* T 12 H4' T 5 0.443 7.180 5.799
117 H3* T 12 H3' T 5 -0.453 7.601 3.193
118 1H2* T 12 1H2' T 5 0.104 5.089 2.338
119 2H2* T 12 2H2' T 5 -1.504 5.517 2.966
120 H1* T 12 H1' T 5 0.836 4.245 4.451
121 H3 T 12 H3 T 5 -1.144 0.093 4.313
122 1H5M T 12 1H5M T 5 -5.320 2.564 3.679
123 2H5M T 12 2H5M T 5 -5.308 2.138 5.397
124 3H5M T 12 3H5M T 5 -5.074 3.827 4.902
125 H6 T 12 H6 T 5 -2.862 4.572 4.660
126 1H5* C 13 1H5' C 6 3.305 4.879 3.411
127 2H5* C 13 2H5' C 6 4.483 5.387 2.183
128 H4* C 13 H4' C 6 4.376 2.951 2.369
129 H3* C 13 H3' C 6 3.999 4.350 -0.152
130 1H2* C 13 1H2' C 6 2.794 2.051 -1.083
131 2H2* C 13 2H2' C 6 1.872 3.471 -0.499
132 H1* C 13 H1' C 6 2.773 1.047 1.126
133 1H4 C 13 1H4 C 6 -3.947 1.104 1.133
134 2H4 C 13 2H4 C 6 -3.418 -0.569 1.107
135 H5 C 13 H5 C 6 -2.340 2.979 1.021
136 H6 C 13 H6 C 6 0.005 3.536 0.885
137 H3T C 13 3HO' C 6 5.737 2.939 0.445
138 1H5* C 15 H5' C 1 -11.211 -7.023 0.180
139 2H5* C 15 H7 C 1 -12.094 -7.802 1.514
140 H4* C 15 H4' C 1 -9.804 -8.771 1.081
141 H3* C 15 H3' C 1 -10.828 -7.849 3.666
142 1H2* C 15 1H2' C 1 -8.054 -8.353 4.299
143 2H2* C 15 2H2' C 1 -8.944 -6.794 4.372
144 H1* C 15 H1' C 1 -7.156 -7.909 2.210
145 1H4 C 15 1H4 C 1 -5.940 -1.438 3.368
146 2H4 C 15 2H4 C 1 -4.438 -2.274 3.019
147 H5 C 15 H5 C 1 -8.105 -2.658 3.184
148 H6 C 15 H6 C 1 -9.092 -4.834 2.812
149 1H5* T 16 1H5' T 2 -7.903 -11.439 3.603
150 2H5* T 16 2H5' T 2 -8.177 -12.474 5.019
151 H4* T 16 H4' T 2 -5.768 -12.001 4.488
152 H3* T 16 H3' T 2 -6.976 -11.672 7.142
153 1H2* T 16 1H2' T 2 -4.562 -10.344 7.659
154 2H2* T 16 2H2' T 2 -6.149 -9.588 7.436
155 H1* T 16 H1' T 2 -4.005 -10.148 5.331
156 H3 T 16 H3 T 2 -2.594 -5.805 5.132
157 1H5M T 16 1H5M T 2 -6.994 -5.120 7.609
158 2H5M T 16 2H5M T 2 -6.842 -4.181 6.110
159 3H5M T 16 3H5M T 2 -7.850 -5.636 6.141
160 H6 T 16 H6 T 2 -6.800 -7.831 6.197
161 1H5* C 17 1H5' CH 3 -2.566 -13.295 6.236
162 2H5* C 17 2H5' CH 3 -1.971 -14.253 7.611
163 H4* C 17 H4' CH 3 -0.213 -12.856 6.443
164 H3* C 17 H3' CH 3 -0.801 -12.739 9.353
165 1H2* C 17 1H2' CH 3 1.331 -10.791 8.824
166 2H2* C 17 2H2' CH 3 -0.253 -10.548 9.630
167 H1* C 17 H1' CH 3 0.607 -10.097 6.783
168 H3 C 17 H3 CH 3 -0.422 -5.728 7.521
169 1H4 C 17 1H4 CH 3 -3.661 -5.387 9.019
170 2H4 C 17 2H4 CH 3 -2.298 -4.544 8.336
171 H5 C 17 H5 CH 3 -3.732 -7.913 9.195
172 H6 C 17 H6 CH 3 -2.532 -9.938 8.648
173 1H5* T 18 1H5' T 4 3.630 -12.266 8.089
174 2H5* T 18 2H5' T 4 4.654 -12.908 9.391
175 H4* T 18 H4' T 4 5.410 -10.655 8.544
176 H3* T 18 H3' T 4 4.643 -11.148 11.391
177 1H2* T 18 1H2' T 4 5.554 -8.387 11.131
178 2H2* T 18 2H2' T 4 4.031 -9.048 11.792
179 H1* T 18 H1' T 4 4.697 -8.034 9.026
180 H3 T 18 H3 T 4 1.610 -4.745 10.026
181 1H5M T 18 1H5M T 4 -1.469 -8.211 11.302
182 2H5M T 18 2H5M T 4 -0.381 -9.556 11.707
183 3H5M T 18 3H5M T 4 -0.497 -8.148 12.780
184 H6 T 18 H6 T 4 1.790 -9.499 10.789
185 1H5* C 19 1H5' C 5 8.457 -8.442 10.823
186 2H5* C 19 2H5' C 5 9.557 -8.767 12.179
187 H4* C 19 H4' C 5 9.235 -6.355 11.784
188 H3* C 19 H3' C 5 8.688 -7.626 14.379
189 1H2* C 19 1H2' C 5 7.592 -5.078 14.884
190 2H2* C 19 2H2' C 5 6.680 -6.590 14.632
191 H1* C 19 H1' C 5 7.491 -4.477 12.586
192 1H4 C 19 1H4 C 5 0.749 -4.894 13.074
193 2H4 C 19 2H4 C 5 1.229 -3.211 13.097
194 H5 C 19 H5 C 5 2.522 -6.710 13.142
195 H6 C 19 H6 C 5 4.911 -7.107 13.063
196 1H5* T 20 1H5' T 6 9.844 -3.174 14.355
197 2H5* T 20 2H5' T 6 10.850 -2.717 15.743
198 H4* T 20 H4' T 6 9.027 -1.104 15.315
199 H3* T 20 H3' T 6 9.333 -2.475 17.919
200 1H2* T 20 1H2' T 6 6.878 -1.119 18.312
201 2H2* T 20 2H2' T 6 7.125 -2.881 18.204
202 H1* T 20 H1' T 6 6.347 -0.915 16.010
203 H3 T 20 H3 T 6 2.087 -2.659 16.054
204 1H5M T 20 1H5M T 6 3.974 -6.779 17.571
205 2H5M T 20 2H5M T 6 4.209 -7.012 15.832
206 3H5M T 20 3H5M T 6 5.612 -6.738 16.887
207 H6 T 20 H6 T 6 6.453 -4.563 16.686
208 H3T T 20 3HO' T 6 10.052 -0.339 17.409
No H/Q in entry = 208
Start of MODEL 2
1 1H5* G 1 H5' G 1 -5.242 -10.321 -1.155
2 2H5* G 1 2H5' G 1 -3.391 -11.393 -1.968
3 H4* G 1 H4' G 1 -1.524 -9.953 -2.738
4 H3* G 1 H3' G 1 -1.772 -10.958 -0.168
5 1H2* G 1 1H2' G 1 -0.980 -8.677 1.100
6 2H2* G 1 2H2' G 1 -2.709 -8.932 0.719
7 H1* G 1 H1' G 1 -0.643 -7.454 -0.954
8 H8 G 1 H8 G 1 -4.482 -7.151 -0.291
9 H1 G 1 H1 G 1 -1.054 -1.863 0.987
10 1H2 G 1 1H2 G 1 1.653 -3.973 0.071
11 2H2 G 1 2H2 G 1 1.209 -2.374 0.647
12 1H5* A 2 1H5' A 2 2.065 -8.182 -0.787
13 2H5* A 2 2H5' A 2 3.446 -9.075 -0.126
14 H4* A 2 H4' A 2 3.609 -6.690 0.248
15 H3* A 2 H3' A 2 3.807 -8.627 2.426
16 1H2* A 2 1H2' A 2 3.594 -6.333 4.037
17 2H2* A 2 2H2' A 2 2.280 -7.501 3.780
18 H1* A 2 H1' A 2 2.844 -4.933 2.255
19 H8 A 2 H8 A 2 -0.264 -7.106 3.244
20 1H6 A 2 1H6 A 2 -2.857 -1.686 4.715
21 2H6 A 2 2H6 A 2 -3.075 -3.429 4.686
22 H2 A 2 H2 A 2 1.379 -0.904 3.595
23 1H5* G 3 1H5' G 3 5.960 -4.503 2.652
24 2H5* G 3 2H5' G 3 7.495 -4.593 3.537
25 H4* G 3 H4' G 3 6.143 -2.645 4.174
26 H3* G 3 H3' G 3 7.136 -4.567 6.135
27 1H2* G 3 1H2' G 3 5.290 -3.403 7.855
28 2H2* G 3 2H2' G 3 4.995 -4.926 6.971
29 H1* G 3 H1' G 3 4.316 -2.114 6.018
30 H8 G 3 H8 G 3 2.695 -5.694 6.167
31 H1 G 3 H1 G 3 -1.297 -0.817 7.448
32 1H2 G 3 1H2 G 3 1.590 1.137 6.915
33 2H2 G 3 2H2 G 3 -0.088 1.158 7.422
34 1H5* A 4 1H5' A 4 6.389 0.039 6.992
35 2H5* A 4 2H5' A 4 7.592 0.615 8.159
36 H4* A 4 H4' A 4 5.442 1.707 8.399
37 H3* A 4 H3' A 4 6.811 0.410 10.608
38 1H2* A 4 1H2' A 4 4.349 0.628 11.910
39 2H2* A 4 2H2' A 4 4.984 -0.891 11.234
40 H1* A 4 H1' A 4 3.105 1.108 9.938
41 H8 A 4 H8 A 4 3.775 -2.754 9.763
42 1H6 A 4 1H6 A 4 -2.336 -3.246 10.534
43 2H6 A 4 2H6 A 4 -0.803 -4.094 10.491
44 H2 A 4 H2 A 4 -1.303 1.086 10.627
45 1H5* G 5 1H5' G 5 3.878 4.112 11.713
46 2H5* G 5 2H5' G 5 4.593 4.917 13.122
47 H4* G 5 H4' G 5 2.187 4.691 13.344
48 H3* G 5 H3' G 5 4.004 3.680 15.375
49 1H2* G 5 1H2' G 5 1.913 2.111 16.255
50 2H2* G 5 2H2' G 5 3.206 1.512 15.175
51 H1* G 5 H1' G 5 0.523 2.689 14.340
52 H8 G 5 H8 G 5 2.940 -0.280 13.369
53 H1 G 5 H1 G 5 -3.254 -1.886 13.864
54 1H2 G 5 1H2 G 5 -3.653 1.539 14.680
55 2H2 G 5 2H2 G 5 -4.464 -0.010 14.540
56 1H5* A 6 1H5' A 6 -0.498 4.522 16.395
57 2H5* A 6 2H5' A 6 -0.625 5.237 18.015
58 H4* A 6 H4' A 6 -2.396 3.621 17.678
59 H3* A 6 H3' A 6 -0.502 3.359 19.876
60 1H2* A 6 1H2' A 6 -1.345 0.745 20.060
61 2H2* A 6 2H2' A 6 0.153 1.216 19.187
62 H1* A 6 H1' A 6 -2.646 0.957 17.998
63 H8 A 6 H8 A 6 1.037 -0.014 17.026
64 1H6 A 6 1H6 A 6 -1.454 -5.583 15.767
65 2H6 A 6 2H6 A 6 0.042 -4.663 15.846
66 H2 A 6 H2 A 6 -4.695 -2.917 17.160
67 H3T A 6 3HO' A 6 -3.178 2.446 19.516
68 1H5* T 8 H5' T 1 -8.729 -10.629 15.843
69 2H5* T 8 2H5' T 1 -10.130 -11.052 17.602
70 H4* T 8 H4' T 1 -9.792 -8.938 18.850
71 H3* T 8 H3' T 1 -10.405 -9.102 16.122
72 1H2* T 8 1H2' T 1 -8.901 -6.911 15.487
73 2H2* T 8 2H2' T 1 -8.245 -8.564 15.381
74 H1* T 8 H1' T 1 -8.063 -6.620 17.726
75 H3 T 8 H3 T 1 -3.812 -5.362 16.547
76 1H5M T 8 1H5M T 1 -4.241 -9.926 14.173
77 2H5M T 8 2H5M T 1 -2.723 -9.629 15.041
78 3H5M T 8 3H5M T 1 -3.986 -10.621 15.789
79 H6 T 8 H6 T 1 -6.242 -9.489 16.190
80 1H5* C 9 1H5' C 2 -10.496 -4.469 17.724
81 2H5* C 9 2H5' C 2 -11.930 -3.798 16.923
82 H4* C 9 H4' C 2 -10.156 -2.198 16.954
83 H3* C 9 H3' C 2 -11.342 -3.069 14.422
84 1H2* C 9 1H2' C 2 -9.177 -1.789 13.273
85 2H2* C 9 2H2' C 2 -9.335 -3.552 13.466
86 H1* C 9 H1' C 2 -7.988 -1.577 15.349
87 1H4 C 9 1H4 C 2 -3.331 -5.981 13.432
88 2H4 C 9 2H4 C 2 -2.633 -4.389 13.287
89 H5 C 9 H5 C 2 -5.791 -6.295 13.682
90 H6 C 9 H6 C 2 -7.803 -5.181 14.423
91 1H5* T 10 1H5' T 3 -9.486 1.233 15.059
92 2H5* T 10 2H5' T 3 -10.472 2.426 14.190
93 H4* T 10 H4' T 3 -8.060 2.941 14.090
94 H3* T 10 H3' T 3 -9.768 2.736 11.749
95 1H2* T 10 1H2' T 3 -7.398 2.524 10.316
96 2H2* T 10 2H2' T 3 -8.440 1.145 10.742
97 H1* T 10 H1' T 3 -6.072 2.247 12.329
98 H3 T 10 H3 T 3 -3.158 -0.932 10.816
99 1H5M T 10 1H5M T 3 -6.527 -4.240 11.187
100 2H5M T 10 2H5M T 3 -8.004 -3.306 11.491
101 3H5M T 10 3H5M T 3 -7.373 -3.457 9.841
102 H6 T 10 H6 T 3 -7.892 -0.925 11.643
103 1H5* C 11 1H5' C 4 -5.794 5.334 11.570
104 2H5* C 11 2H5' C 4 -6.093 6.751 10.542
105 H4* C 11 H4' C 4 -3.882 5.818 10.140
106 H3* C 11 H3' C 4 -5.859 6.104 7.996
107 1H2* C 11 1H2' C 4 -4.063 4.508 6.588
108 2H2* C 11 2H2' C 4 -5.599 3.945 7.291
109 H1* C 11 H1' C 4 -2.825 3.918 8.570
110 1H4 C 11 1H4 C 4 -4.998 -2.334 7.300
111 2H4 C 11 2H4 C 4 -3.278 -2.337 7.079
112 H5 C 11 H5 C 4 -6.238 -0.334 8.078
113 H6 C 11 H6 C 4 -6.032 2.018 8.587
114 1H5* T 12 1H5' T 5 -1.176 6.999 7.459
115 2H5* T 12 2H5' T 5 -1.032 8.290 6.251
116 H4* T 12 H4' T 5 0.886 6.700 6.254
117 H3* T 12 H3' T 5 -0.386 7.688 3.957
118 1H2* T 12 1H2' T 5 -0.149 5.345 2.599
119 2H2* T 12 2H2' T 5 -1.598 5.749 3.536
120 H1* T 12 H1' T 5 0.857 4.171 4.444
121 H3 T 12 H3 T 5 -1.050 0.005 4.373
122 1H5M T 12 1H5M T 5 -5.073 3.686 4.563
123 2H5M T 12 2H5M T 5 -5.266 2.154 3.690
124 3H5M T 12 3H5M T 5 -5.257 2.161 5.459
125 H6 T 12 H6 T 5 -2.863 4.443 4.687
126 1H5* C 13 1H5' C 6 3.390 4.919 3.539
127 2H5* C 13 2H5' C 6 4.447 5.533 2.252
128 H4* C 13 H4' C 6 4.442 3.074 2.338
129 H3* C 13 H3' C 6 3.903 4.588 -0.067
130 1H2* C 13 1H2' C 6 2.645 2.337 -1.061
131 2H2* C 13 2H2' C 6 1.760 3.708 -0.326
132 H1* C 13 H1' C 6 2.790 1.202 1.083
133 1H4 C 13 1H4 C 6 -3.934 1.191 1.324
134 2H4 C 13 2H4 C 6 -3.397 -0.474 1.186
135 H5 C 13 H5 C 6 -2.342 3.081 1.338
136 H6 C 13 H6 C 6 -0.001 3.667 1.206
137 H3T C 13 3HO' C 6 5.004 2.837 -0.971
138 1H5* C 15 H5' C 1 -11.148 -6.925 0.378
139 2H5* C 15 H7 C 1 -11.978 -7.769 1.706
140 H4* C 15 H4' C 1 -9.710 -8.716 1.138
141 H3* C 15 H3' C 1 -10.628 -7.922 3.802
142 1H2* C 15 1H2' C 1 -7.832 -8.435 4.304
143 2H2* C 15 2H2' C 1 -8.721 -6.884 4.479
144 H1* C 15 H1' C 1 -7.012 -7.895 2.205
145 1H4 C 15 1H4 C 1 -5.787 -1.460 3.544
146 2H4 C 15 2H4 C 1 -4.297 -2.275 3.117
147 H5 C 15 H5 C 1 -7.952 -2.694 3.418
148 H6 C 15 H6 C 1 -8.941 -4.862 3.009
149 1H5* T 16 1H5' T 2 -7.721 -11.516 3.422
150 2H5* T 16 2H5' T 2 -7.919 -12.616 4.801
151 H4* T 16 H4' T 2 -5.537 -12.109 4.153
152 H3* T 16 H3' T 2 -6.610 -11.828 6.894
153 1H2* T 16 1H2' T 2 -3.978 -10.774 7.174
154 2H2* T 16 2H2' T 2 -5.519 -9.907 7.322
155 H1* T 16 H1' T 2 -3.716 -10.275 4.893
156 H3 T 16 H3 T 2 -2.367 -5.921 5.059
157 1H5M T 16 1H5M T 2 -7.583 -6.041 6.476
158 2H5M T 16 2H5M T 2 -6.554 -5.308 7.726
159 3H5M T 16 3H5M T 2 -6.711 -4.536 6.135
160 H6 T 16 H6 T 2 -6.476 -8.122 6.159
161 1H5* C 17 1H5' CH 3 -2.304 -13.479 5.841
162 2H5* C 17 2H5' CH 3 -1.654 -14.512 7.134
163 H4* C 17 H4' CH 3 0.018 -12.931 6.076
164 H3* C 17 H3' CH 3 -0.534 -13.072 8.994
165 1H2* C 17 1H2' CH 3 1.484 -10.980 8.623
166 2H2* C 17 2H2' CH 3 -0.124 -10.873 9.408
167 H1* C 17 H1' CH 3 0.751 -10.258 6.582
168 H3 C 17 H3 CH 3 -0.310 -5.917 7.415
169 1H4 C 17 1H4 CH 3 -3.442 -5.633 9.130
170 2H4 C 17 2H4 CH 3 -2.126 -4.767 8.385
171 H5 C 17 H5 CH 3 -3.505 -8.163 9.222
172 H6 C 17 H6 CH 3 -2.315 -10.165 8.580
173 1H5* T 18 1H5' T 4 3.868 -12.268 7.764
174 2H5* T 18 2H5' T 4 4.923 -12.914 9.039
175 H4* T 18 H4' T 4 5.546 -10.584 8.337
176 H3* T 18 H3' T 4 4.721 -11.218 11.149
177 1H2* T 18 1H2' T 4 5.562 -8.419 10.958
178 2H2* T 18 2H2' T 4 4.057 -9.133 11.599
179 H1* T 18 H1' T 4 4.721 -8.065 8.850
180 H3 T 18 H3 T 4 1.591 -4.848 9.923
181 1H5M T 18 1H5M T 4 -0.249 -8.570 12.669
182 2H5M T 18 2H5M T 4 -1.417 -8.186 11.396
183 3H5M T 18 3H5M T 4 -0.473 -9.688 11.310
184 H6 T 18 H6 T 4 1.829 -9.615 10.568
185 1H5* C 19 1H5' C 5 8.453 -8.367 10.752
186 2H5* C 19 2H5' C 5 9.527 -8.691 12.128
187 H4* C 19 H4' C 5 9.155 -6.289 11.780
188 H3* C 19 H3' C 5 8.532 -7.624 14.332
189 1H2* C 19 1H2' C 5 7.438 -5.065 14.833
190 2H2* C 19 2H2' C 5 6.531 -6.579 14.564
191 H1* C 19 H1' C 5 7.362 -4.452 12.544
192 1H4 C 19 1H4 C 5 0.623 -4.918 12.878
193 2H4 C 19 2H4 C 5 1.096 -3.240 13.070
194 H5 C 19 H5 C 5 2.408 -6.735 12.948
195 H6 C 19 H6 C 5 4.796 -7.118 12.858
196 1H5* T 20 1H5' T 6 9.710 -3.179 14.429
197 2H5* T 20 2H5' T 6 10.686 -2.759 15.850
198 H4* T 20 H4' T 6 8.892 -1.120 15.406
199 H3* T 20 H3' T 6 9.133 -2.529 17.991
200 1H2* T 20 1H2' T 6 6.673 -1.189 18.370
201 2H2* T 20 2H2' T 6 6.917 -2.948 18.208
202 H1* T 20 H1' T 6 6.202 -0.910 16.057
203 H3 T 20 H3 T 6 1.911 -2.583 16.045
204 1H5M T 20 1H5M T 6 3.997 -6.961 15.657
205 2H5M T 20 2H5M T 6 5.365 -6.741 16.769
206 3H5M T 20 3H5M T 6 3.704 -6.787 17.394
207 H6 T 20 H6 T 6 6.246 -4.578 16.610
208 H3T T 20 3HO' T 6 8.394 0.124 17.268
No H/Q in entry = 208
Start of MODEL 3
1 1H5* G 1 H5' G 1 -4.922 -8.564 -1.203
2 2H5* G 1 2H5' G 1 -3.819 -10.987 -2.192
3 H4* G 1 H4' G 1 -1.877 -9.568 -2.766
4 H3* G 1 H3' G 1 -2.332 -10.670 -0.247
5 1H2* G 1 1H2' G 1 -1.439 -8.487 1.126
6 2H2* G 1 2H2' G 1 -3.168 -8.616 0.674
7 H1* G 1 H1' G 1 -0.953 -7.242 -0.893
8 H8 G 1 H8 G 1 -4.771 -6.651 -0.278
9 H1 G 1 H1 G 1 -0.954 -1.623 0.959
10 1H2 G 1 1H2 G 1 1.590 -3.979 0.195
11 2H2 G 1 2H2 G 1 1.266 -2.343 0.742
12 1H5* A 2 1H5' A 2 1.785 -8.272 -0.712
13 2H5* A 2 2H5' A 2 3.062 -9.251 0.033
14 H4* A 2 H4' A 2 3.320 -6.827 0.365
15 H3* A 2 H3' A 2 3.416 -8.767 2.550
16 1H2* A 2 1H2' A 2 3.276 -6.435 4.126
17 2H2* A 2 2H2' A 2 1.939 -7.582 3.902
18 H1* A 2 H1' A 2 2.537 -5.042 2.350
19 H8 A 2 H8 A 2 -0.609 -7.205 3.223
20 1H6 A 2 1H6 A 2 -3.205 -1.733 4.550
21 2H6 A 2 2H6 A 2 -3.571 -3.414 4.197
22 H2 A 2 H2 A 2 1.088 -1.035 3.764
23 1H5* G 3 1H5' G 3 5.722 -4.719 2.700
24 2H5* G 3 2H5' G 3 7.256 -4.844 3.581
25 H4* G 3 H4' G 3 5.978 -2.810 4.136
26 H3* G 3 H3' G 3 6.981 -4.649 6.148
27 1H2* G 3 1H2' G 3 5.164 -3.465 7.873
28 2H2* G 3 2H2' G 3 4.841 -4.999 7.016
29 H1* G 3 H1' G 3 4.162 -2.194 6.040
30 H8 G 3 H8 G 3 2.528 -5.766 6.248
31 H1 G 3 H1 G 3 -1.466 -0.857 7.366
32 1H2 G 3 1H2 G 3 1.447 1.080 6.912
33 2H2 G 3 2H2 G 3 -0.245 1.112 7.366
34 1H5* A 4 1H5' A 4 6.360 0.041 6.941
35 2H5* A 4 2H5' A 4 7.584 0.583 8.104
36 H4* A 4 H4' A 4 5.437 1.714 8.349
37 H3* A 4 H3' A 4 6.830 0.443 10.551
38 1H2* A 4 1H2' A 4 4.392 0.645 11.887
39 2H2* A 4 2H2' A 4 5.019 -0.870 11.196
40 H1* A 4 H1' A 4 3.119 1.128 9.931
41 H8 A 4 H8 A 4 3.802 -2.738 9.823
42 1H6 A 4 1H6 A 4 -2.327 -3.231 10.337
43 2H6 A 4 2H6 A 4 -0.795 -4.080 10.416
44 H2 A 4 H2 A 4 -1.308 1.100 10.489
45 1H5* G 5 1H5' G 5 3.884 4.163 11.659
46 2H5* G 5 2H5' G 5 4.590 4.956 13.079
47 H4* G 5 H4' G 5 2.175 4.720 13.268
48 H3* G 5 H3' G 5 3.972 3.744 15.327
49 1H2* G 5 1H2' G 5 1.890 2.151 16.190
50 2H2* G 5 2H2' G 5 3.202 1.562 15.127
51 H1* G 5 H1' G 5 0.515 2.706 14.254
52 H8 G 5 H8 G 5 2.986 -0.239 13.337
53 H1 G 5 H1 G 5 -3.192 -1.927 13.687
54 1H2 G 5 1H2 G 5 -3.670 1.491 14.489
55 2H2 G 5 2H2 G 5 -4.445 -0.077 14.346
56 1H5* A 6 1H5' A 6 -0.551 4.463 16.268
57 2H5* A 6 2H5' A 6 -0.741 5.176 17.883
58 H4* A 6 H4' A 6 -2.444 3.498 17.507
59 H3* A 6 H3' A 6 -0.600 3.302 19.753
60 1H2* A 6 1H2' A 6 -1.356 0.661 19.919
61 2H2* A 6 2H2' A 6 0.145 1.181 19.080
62 H1* A 6 H1' A 6 -2.618 0.830 17.829
63 H8 A 6 H8 A 6 1.123 -0.032 16.989
64 1H6 A 6 1H6 A 6 -1.153 -5.627 15.499
65 2H6 A 6 2H6 A 6 0.316 -4.687 15.729
66 H2 A 6 H2 A 6 -4.531 -3.082 16.806
67 H3T A 6 3HO' A 6 -2.870 3.738 19.831
68 1H5* T 8 H5' T 1 -8.615 -12.498 18.545
69 2H5* T 8 2H5' T 1 -8.500 -11.312 16.585
70 H4* T 8 H4' T 1 -9.284 -9.050 18.477
71 H3* T 8 H3' T 1 -10.016 -9.413 15.707
72 1H2* T 8 1H2' T 1 -8.579 -7.119 15.151
73 2H2* T 8 2H2' T 1 -7.940 -8.765 14.897
74 H1* T 8 H1' T 1 -7.667 -7.039 17.404
75 H3 T 8 H3 T 1 -3.528 -5.505 16.167
76 1H5M T 8 1H5M T 1 -3.505 -10.711 15.083
77 2H5M T 8 2H5M T 1 -3.812 -9.930 13.515
78 3H5M T 8 3H5M T 1 -2.295 -9.626 14.381
79 H6 T 8 H6 T 1 -5.812 -9.683 15.544
80 1H5* C 9 1H5' C 2 -10.307 -4.854 17.412
81 2H5* C 9 2H5' C 2 -11.767 -4.206 16.641
82 H4* C 9 H4' C 2 -10.036 -2.533 16.767
83 H3* C 9 H3' C 2 -11.257 -3.288 14.226
84 1H2* C 9 1H2' C 2 -9.137 -1.948 13.072
85 2H2* C 9 2H2' C 2 -9.260 -3.720 13.216
86 H1* C 9 H1' C 2 -7.916 -1.779 15.140
87 1H4 C 9 1H4 C 2 -3.203 -6.029 12.972
88 2H4 C 9 2H4 C 2 -2.492 -4.443 13.060
89 H5 C 9 H5 C 2 -5.647 -6.381 13.249
90 H6 C 9 H6 C 2 -7.679 -5.326 14.023
91 1H5* T 10 1H5' T 3 -9.456 1.046 14.970
92 2H5* T 10 2H5' T 3 -10.478 2.238 14.143
93 H4* T 10 H4' T 3 -8.076 2.791 14.003
94 H3* T 10 H3' T 3 -9.826 2.600 11.688
95 1H2* T 10 1H2' T 3 -7.470 2.467 10.217
96 2H2* T 10 2H2' T 3 -8.486 1.062 10.622
97 H1* T 10 H1' T 3 -6.113 2.166 12.202
98 H3 T 10 H3 T 3 -3.166 -0.931 10.610
99 1H5M T 10 1H5M T 3 -6.475 -4.302 10.806
100 2H5M T 10 2H5M T 3 -7.938 -3.422 11.281
101 3H5M T 10 3H5M T 3 -7.426 -3.434 9.585
102 H6 T 10 H6 T 3 -7.895 -1.014 11.448
103 1H5* C 11 1H5' C 4 -5.907 5.238 11.499
104 2H5* C 11 2H5' C 4 -6.216 6.676 10.505
105 H4* C 11 H4' C 4 -4.009 5.742 10.064
106 H3* C 11 H3' C 4 -5.986 6.128 7.950
107 1H2* C 11 1H2' C 4 -4.317 4.488 6.463
108 2H2* C 11 2H2' C 4 -5.825 3.947 7.239
109 H1* C 11 H1' C 4 -3.001 3.885 8.407
110 1H4 C 11 1H4 C 4 -5.170 -2.352 7.068
111 2H4 C 11 2H4 C 4 -3.450 -2.384 6.903
112 H5 C 11 H5 C 4 -6.413 -0.364 7.859
113 H6 C 11 H6 C 4 -6.213 1.979 8.399
114 1H5* T 12 1H5' T 5 -1.286 7.007 7.428
115 2H5* T 12 2H5' T 5 -1.109 8.273 6.198
116 H4* T 12 H4' T 5 0.782 6.643 6.274
117 H3* T 12 H3' T 5 -0.371 7.644 3.932
118 1H2* T 12 1H2' T 5 -0.290 5.294 2.599
119 2H2* T 12 2H2' T 5 -1.694 5.750 3.571
120 H1* T 12 H1' T 5 0.735 4.118 4.461
121 H3 T 12 H3 T 5 -1.212 -0.036 4.349
122 1H5M T 12 1H5M T 5 -5.415 2.186 5.288
123 2H5M T 12 2H5M T 5 -5.191 3.687 4.362
124 3H5M T 12 3H5M T 5 -5.377 2.137 3.520
125 H6 T 12 H6 T 5 -2.984 4.419 4.650
126 1H5* C 13 1H5' C 6 3.484 4.920 3.957
127 2H5* C 13 2H5' C 6 4.628 5.524 2.743
128 H4* C 13 H4' C 6 4.812 3.087 3.125
129 H3* C 13 H3' C 6 4.740 4.306 0.569
130 1H2* C 13 1H2' C 6 3.459 2.168 -0.540
131 2H2* C 13 2H2' C 6 2.565 3.596 0.060
132 H1* C 13 H1' C 6 3.192 1.019 1.565
133 1H4 C 13 1H4 C 6 -3.477 1.704 0.979
134 2H4 C 13 2H4 C 6 -3.109 -0.008 0.855
135 H5 C 13 H5 C 6 -1.716 3.414 1.241
136 H6 C 13 H6 C 6 0.677 3.751 1.417
137 H3T C 13 3HO' C 6 5.341 1.663 1.426
138 1H5* C 15 H5' C 1 -10.730 -7.606 0.720
139 2H5* C 15 H7 C 1 -11.502 -8.081 2.250
140 H4* C 15 H4' C 1 -9.144 -8.933 1.988
141 H3* C 15 H3' C 1 -10.266 -7.685 4.346
142 1H2* C 15 1H2' C 1 -7.842 -6.748 5.053
143 2H2* C 15 2H2' C 1 -9.033 -5.747 4.164
144 H1* C 15 H1' C 1 -6.715 -7.387 3.026
145 1H4 C 15 1H4 C 1 -6.146 -0.755 2.606
146 2H4 C 15 2H4 C 1 -4.545 -1.380 2.932
147 H5 C 15 H5 C 1 -8.030 -2.215 2.063
148 H6 C 15 H6 C 1 -8.801 -4.513 2.058
149 1H5* T 16 1H5' T 2 -7.689 -11.824 3.511
150 2H5* T 16 2H5' T 2 -7.746 -13.073 4.754
151 H4* T 16 H4' T 2 -5.520 -12.279 4.443
152 H3* T 16 H3' T 2 -6.819 -12.054 7.087
153 1H2* T 16 1H2' T 2 -4.424 -10.690 7.640
154 2H2* T 16 2H2' T 2 -6.037 -9.976 7.463
155 H1* T 16 H1' T 2 -3.889 -10.384 5.340
156 H3 T 16 H3 T 2 -2.552 -6.052 5.151
157 1H5M T 16 1H5M T 2 -7.550 -6.109 7.275
158 2H5M T 16 2H5M T 2 -6.358 -4.895 7.771
159 3H5M T 16 3H5M T 2 -7.088 -4.801 6.160
160 H6 T 16 H6 T 2 -6.675 -8.121 6.394
161 1H5* C 17 1H5' CH 3 -2.373 -13.524 6.274
162 2H5* C 17 2H5' CH 3 -1.767 -14.492 7.637
163 H4* C 17 H4' CH 3 -0.051 -12.985 6.549
164 H3* C 17 H3' CH 3 -0.703 -12.972 9.449
165 1H2* C 17 1H2' CH 3 1.345 -10.917 9.035
166 2H2* C 17 2H2' CH 3 -0.282 -10.758 9.775
167 H1* C 17 H1' CH 3 0.667 -10.259 6.956
168 H3 C 17 H3 CH 3 -0.446 -5.906 7.612
169 1H4 C 17 1H4 CH 3 -3.679 -5.587 9.125
170 2H4 C 17 2H4 CH 3 -2.340 -4.735 8.409
171 H5 C 17 H5 CH 3 -3.734 -8.114 9.295
172 H6 C 17 H6 CH 3 -2.511 -10.130 8.764
173 1H5* T 18 1H5' T 4 3.721 -12.358 8.209
174 2H5* T 18 2H5' T 4 4.768 -12.962 9.511
175 H4* T 18 H4' T 4 5.457 -10.697 8.642
176 H3* T 18 H3' T 4 4.707 -11.174 11.499
177 1H2* T 18 1H2' T 4 5.570 -8.401 11.187
178 2H2* T 18 2H2' T 4 4.065 -9.075 11.872
179 H1* T 18 H1' T 4 4.696 -8.106 9.080
180 H3 T 18 H3 T 4 1.578 -4.835 10.027
181 1H5M T 18 1H5M T 4 -0.445 -8.226 12.889
182 2H5M T 18 2H5M T 4 -1.451 -8.273 11.433
183 3H5M T 18 3H5M T 4 -0.363 -9.627 11.804
184 H6 T 18 H6 T 4 1.819 -9.567 10.900
185 1H5* C 19 1H5' C 5 8.480 -8.419 10.870
186 2H5* C 19 2H5' C 5 9.588 -8.700 12.229
187 H4* C 19 H4' C 5 9.229 -6.303 11.785
188 H3* C 19 H3' C 5 8.695 -7.526 14.408
189 1H2* C 19 1H2' C 5 7.600 -4.961 14.848
190 2H2* C 19 2H2' C 5 6.692 -6.485 14.655
191 H1* C 19 H1' C 5 7.463 -4.429 12.540
192 1H4 C 19 1H4 C 5 0.731 -4.905 13.066
193 2H4 C 19 2H4 C 5 1.197 -3.218 13.078
194 H5 C 19 H5 C 5 2.525 -6.705 13.165
195 H6 C 19 H6 C 5 4.918 -7.079 13.077
196 1H5* T 20 1H5' T 6 9.850 -3.074 14.292
197 2H5* T 20 2H5' T 6 10.858 -2.589 15.669
198 H4* T 20 H4' T 6 9.028 -0.989 15.210
199 H3* T 20 H3' T 6 9.354 -2.298 17.841
200 1H2* T 20 1H2' T 6 6.891 -0.956 18.222
201 2H2* T 20 2H2' T 6 7.150 -2.718 18.143
202 H1* T 20 H1' T 6 6.350 -0.797 15.918
203 H3 T 20 H3 T 6 2.099 -2.565 16.015
204 1H5M T 20 1H5M T 6 4.258 -6.909 15.862
205 2H5M T 20 2H5M T 6 5.650 -6.604 16.923
206 3H5M T 20 3H5M T 6 4.008 -6.646 17.596
207 H6 T 20 H6 T 6 6.479 -4.430 16.662
208 H3T T 20 3HO' T 6 8.574 0.320 17.037
No H/Q in entry = 208
Start of MODEL 4
1 1H5* G 1 H5' G 1 -4.666 -10.352 -1.940
2 2H5* G 1 2H5' G 1 -2.490 -11.024 -1.694
3 H4* G 1 H4' G 1 -0.804 -9.260 -1.328
4 H3* G 1 H3' G 1 -2.350 -10.462 0.760
5 1H2* G 1 1H2' G 1 -2.415 -8.192 2.218
6 2H2* G 1 2H2' G 1 -3.689 -8.490 0.991
7 H1* G 1 H1' G 1 -1.025 -7.046 0.518
8 H8 G 1 H8 G 1 -4.885 -6.539 0.343
9 H1 G 1 H1 G 1 -1.378 -1.175 0.880
10 1H2 G 1 1H2 G 1 1.300 -3.445 0.394
11 2H2 G 1 2H2 G 1 0.861 -1.761 0.569
12 1H5* A 2 1H5' A 2 2.030 -8.945 -0.280
13 2H5* A 2 2H5' A 2 3.488 -9.724 0.351
14 H4* A 2 H4' A 2 3.590 -7.316 0.512
15 H3* A 2 H3' A 2 3.879 -8.973 2.898
16 1H2* A 2 1H2' A 2 3.557 -6.534 4.248
17 2H2* A 2 2H2' A 2 2.287 -7.776 4.117
18 H1* A 2 H1' A 2 2.761 -5.378 2.314
19 H8 A 2 H8 A 2 -0.378 -7.466 3.401
20 1H6 A 2 1H6 A 2 -2.917 -1.903 4.361
21 2H6 A 2 2H6 A 2 -3.216 -3.625 4.403
22 H2 A 2 H2 A 2 1.389 -1.286 3.480
23 1H5* G 3 1H5' G 3 5.938 -4.751 2.773
24 2H5* G 3 2H5' G 3 7.482 -4.789 3.647
25 H4* G 3 H4' G 3 6.148 -2.806 4.192
26 H3* G 3 H3' G 3 7.155 -4.617 6.237
27 1H2* G 3 1H2' G 3 5.301 -3.418 7.918
28 2H2* G 3 2H2' G 3 5.012 -4.973 7.087
29 H1* G 3 H1' G 3 4.313 -2.198 6.044
30 H8 G 3 H8 G 3 2.719 -5.782 6.342
31 H1 G 3 H1 G 3 -1.351 -0.893 7.244
32 1H2 G 3 1H2 G 3 1.556 1.065 6.825
33 2H2 G 3 2H2 G 3 -0.142 1.086 7.264
34 1H5* A 4 1H5' A 4 6.467 0.073 6.975
35 2H5* A 4 2H5' A 4 7.665 0.636 8.154
36 H4* A 4 H4' A 4 5.512 1.745 8.371
37 H3* A 4 H3' A 4 6.868 0.470 10.594
38 1H2* A 4 1H2' A 4 4.405 0.657 11.884
39 2H2* A 4 2H2' A 4 5.051 -0.853 11.199
40 H1* A 4 H1' A 4 3.169 1.145 9.906
41 H8 A 4 H8 A 4 3.862 -2.720 9.818
42 1H6 A 4 1H6 A 4 -2.263 -3.230 10.289
43 2H6 A 4 2H6 A 4 -0.727 -4.067 10.381
44 H2 A 4 H2 A 4 -1.270 1.107 10.380
45 1H5* G 5 1H5' G 5 3.886 4.167 11.661
46 2H5* G 5 2H5' G 5 4.564 4.960 13.094
47 H4* G 5 H4' G 5 2.149 4.715 13.248
48 H3* G 5 H3' G 5 3.920 3.727 15.326
49 1H2* G 5 1H2' G 5 1.825 2.128 16.148
50 2H2* G 5 2H2' G 5 3.154 1.546 15.103
51 H1* G 5 H1' G 5 0.479 2.692 14.195
52 H8 G 5 H8 G 5 2.970 -0.242 13.299
53 H1 G 5 H1 G 5 -3.205 -1.955 13.580
54 1H2 G 5 1H2 G 5 -3.711 1.467 14.352
55 2H2 G 5 2H2 G 5 -4.477 -0.105 14.201
56 1H5* A 6 1H5' A 6 -0.612 4.427 16.216
57 2H5* A 6 2H5' A 6 -0.825 5.130 17.832
58 H4* A 6 H4' A 6 -2.514 3.448 17.427
59 H3* A 6 H3' A 6 -0.686 3.237 19.689
60 1H2* A 6 1H2' A 6 -1.469 0.599 19.832
61 2H2* A 6 2H2' A 6 0.050 1.116 19.024
62 H1* A 6 H1' A 6 -2.689 0.778 17.721
63 H8 A 6 H8 A 6 1.060 -0.073 16.911
64 1H6 A 6 1H6 A 6 -1.197 -5.680 15.424
65 2H6 A 6 2H6 A 6 0.268 -4.732 15.648
66 H2 A 6 H2 A 6 -4.583 -3.141 16.726
67 H3T A 6 3HO' A 6 -3.323 2.252 19.235
68 1H5* T 8 H5' T 1 -9.000 -11.290 19.279
69 2H5* T 8 2H5' T 1 -8.549 -11.365 16.471
70 H4* T 8 H4' T 1 -9.322 -9.116 18.385
71 H3* T 8 H3' T 1 -10.053 -9.450 15.611
72 1H2* T 8 1H2' T 1 -8.605 -7.158 15.078
73 2H2* T 8 2H2' T 1 -7.974 -8.804 14.809
74 H1* T 8 H1' T 1 -7.694 -7.104 17.332
75 H3 T 8 H3 T 1 -3.557 -5.571 16.100
76 1H5M T 8 1H5M T 1 -3.527 -10.763 14.982
77 2H5M T 8 2H5M T 1 -3.874 -9.987 13.420
78 3H5M T 8 3H5M T 1 -2.341 -9.670 14.253
79 H6 T 8 H6 T 1 -5.849 -9.739 15.449
80 1H5* C 9 1H5' C 2 -10.320 -4.868 17.289
81 2H5* C 9 2H5' C 2 -11.779 -4.230 16.506
82 H4* C 9 H4' C 2 -10.055 -2.561 16.590
83 H3* C 9 H3' C 2 -11.240 -3.390 14.048
84 1H2* C 9 1H2' C 2 -9.125 -2.033 12.905
85 2H2* C 9 2H2' C 2 -9.234 -3.804 13.066
86 H1* C 9 H1' C 2 -7.922 -1.831 14.977
87 1H4 C 9 1H4 C 2 -3.164 -6.087 12.927
88 2H4 C 9 2H4 C 2 -2.469 -4.492 12.984
89 H5 C 9 H5 C 2 -5.612 -6.450 13.182
90 H6 C 9 H6 C 2 -7.655 -5.397 13.928
91 1H5* T 10 1H5' T 3 -9.526 0.994 14.727
92 2H5* T 10 2H5' T 3 -10.560 2.147 13.858
93 H4* T 10 H4' T 3 -8.170 2.743 13.729
94 H3* T 10 H3' T 3 -9.882 2.434 11.390
95 1H2* T 10 1H2' T 3 -7.482 2.357 9.976
96 2H2* T 10 2H2' T 3 -8.470 0.934 10.379
97 H1* T 10 H1' T 3 -6.161 2.120 11.992
98 H3 T 10 H3 T 3 -3.135 -0.939 10.462
99 1H5M T 10 1H5M T 3 -7.834 -3.534 11.198
100 2H5M T 10 2H5M T 3 -7.396 -3.522 9.483
101 3H5M T 10 3H5M T 3 -6.374 -4.377 10.656
102 H6 T 10 H6 T 3 -7.867 -1.109 11.285
103 1H5* C 11 1H5' C 4 -6.067 5.136 11.284
104 2H5* C 11 2H5' C 4 -6.336 6.563 10.263
105 H4* C 11 H4' C 4 -4.104 5.631 9.965
106 H3* C 11 H3' C 4 -5.967 5.963 7.718
107 1H2* C 11 1H2' C 4 -4.042 4.444 6.380
108 2H2* C 11 2H2' C 4 -5.619 3.844 6.946
109 H1* C 11 H1' C 4 -2.946 3.776 8.420
110 1H4 C 11 1H4 C 4 -5.032 -2.433 6.849
111 2H4 C 11 2H4 C 4 -3.303 -2.453 6.770
112 H5 C 11 H5 C 4 -6.319 -0.456 7.609
113 H6 C 11 H6 C 4 -6.148 1.880 8.193
114 1H5* T 12 1H5' T 5 -1.295 6.704 7.574
115 2H5* T 12 2H5' T 5 -0.966 8.035 6.447
116 H4* T 12 H4' T 5 0.848 6.322 6.525
117 H3* T 12 H3' T 5 -0.359 7.376 4.139
118 1H2* T 12 1H2' T 5 0.509 5.063 2.872
119 2H2* T 12 2H2' T 5 -1.168 5.377 3.373
120 H1* T 12 H1' T 5 1.038 3.871 4.848
121 H3 T 12 H3 T 5 -0.923 -0.223 4.007
122 1H5M T 12 1H5M T 5 -5.123 1.973 5.132
123 2H5M T 12 2H5M T 5 -4.874 3.513 4.279
124 3H5M T 12 3H5M T 5 -5.062 2.004 3.365
125 H6 T 12 H6 T 5 -2.656 4.215 4.649
126 1H5* C 13 1H5' C 6 3.519 5.032 3.764
127 2H5* C 13 2H5' C 6 4.662 5.697 2.580
128 H4* C 13 H4' C 6 4.458 3.238 2.430
129 H3* C 13 H3' C 6 4.149 5.008 0.157
130 1H2* C 13 1H2' C 6 2.745 2.995 -1.090
131 2H2* C 13 2H2' C 6 1.954 4.366 -0.254
132 H1* C 13 H1' C 6 2.727 1.659 0.921
133 1H4 C 13 1H4 C 6 -3.987 2.010 1.015
134 2H4 C 13 2H4 C 6 -3.531 0.314 1.026
135 H5 C 13 H5 C 6 -2.310 3.817 0.939
136 H6 C 13 H6 C 6 0.044 4.292 0.883
137 H3T C 13 3HO' C 6 5.771 3.385 0.490
138 1H5* C 15 H5' C 1 -11.203 -7.211 1.409
139 2H5* C 15 H7 C 1 -11.822 -7.751 2.987
140 H4* C 15 H4' C 1 -9.500 -8.584 2.445
141 H3* C 15 H3' C 1 -10.387 -7.449 4.959
142 1H2* C 15 1H2' C 1 -7.876 -6.597 5.475
143 2H2* C 15 2H2' C 1 -9.145 -5.528 4.794
144 H1* C 15 H1' C 1 -6.972 -7.080 3.309
145 1H4 C 15 1H4 C 1 -6.401 -0.434 2.932
146 2H4 C 15 2H4 C 1 -4.783 -1.108 3.055
147 H5 C 15 H5 C 1 -8.388 -1.876 2.701
148 H6 C 15 H6 C 1 -9.168 -4.171 2.761
149 1H5* T 16 1H5' T 2 -8.020 -11.705 3.765
150 2H5* T 16 2H5' T 2 -8.076 -12.963 5.000
151 H4* T 16 H4' T 2 -5.827 -12.298 4.552
152 H3* T 16 H3' T 2 -6.927 -12.111 7.266
153 1H2* T 16 1H2' T 2 -4.600 -10.689 7.790
154 2H2* T 16 2H2' T 2 -6.211 -9.982 7.554
155 H1* T 16 H1' T 2 -4.067 -10.512 5.451
156 H3 T 16 H3 T 2 -2.449 -6.290 5.051
157 1H5M T 16 1H5M T 2 -7.220 -5.965 7.635
158 2H5M T 16 2H5M T 2 -5.910 -4.802 7.913
159 3H5M T 16 3H5M T 2 -6.844 -4.728 6.411
160 H6 T 16 H6 T 2 -6.615 -8.037 6.653
161 1H5* C 17 1H5' CH 3 -2.472 -13.519 6.180
162 2H5* C 17 2H5' CH 3 -1.821 -14.502 7.511
163 H4* C 17 H4' CH 3 -0.129 -13.009 6.381
164 H3* C 17 H3' CH 3 -0.696 -12.978 9.300
165 1H2* C 17 1H2' CH 3 1.363 -10.946 8.815
166 2H2* C 17 2H2' CH 3 -0.240 -10.769 9.602
167 H1* C 17 H1' CH 3 0.627 -10.293 6.751
168 H3 C 17 H3 CH 3 -0.355 -5.923 7.551
169 1H4 C 17 1H4 CH 3 -3.591 -5.581 9.061
170 2H4 C 17 2H4 CH 3 -2.224 -4.732 8.394
171 H5 C 17 H5 CH 3 -3.687 -8.098 9.197
172 H6 C 17 H6 CH 3 -2.522 -10.128 8.598
173 1H5* T 18 1H5' T 4 3.723 -12.339 8.031
174 2H5* T 18 2H5' T 4 4.762 -12.970 9.327
175 H4* T 18 H4' T 4 5.459 -10.689 8.520
176 H3* T 18 H3' T 4 4.666 -11.213 11.360
177 1H2* T 18 1H2' T 4 5.552 -8.440 11.098
178 2H2* T 18 2H2' T 4 4.035 -9.113 11.758
179 H1* T 18 H1' T 4 4.703 -8.112 8.986
180 H3 T 18 H3 T 4 1.618 -4.827 9.989
181 1H5M T 18 1H5M T 4 -1.459 -8.230 11.338
182 2H5M T 18 2H5M T 4 -0.409 -9.637 11.613
183 3H5M T 18 3H5M T 4 -0.427 -8.296 12.774
184 H6 T 18 H6 T 4 1.796 -9.583 10.742
185 1H5* C 19 1H5' C 5 8.458 -8.468 10.813
186 2H5* C 19 2H5' C 5 9.549 -8.769 12.181
187 H4* C 19 H4' C 5 9.211 -6.366 11.754
188 H3* C 19 H3' C 5 8.650 -7.608 14.362
189 1H2* C 19 1H2' C 5 7.552 -5.050 14.821
190 2H2* C 19 2H2' C 5 6.642 -6.568 14.593
191 H1* C 19 H1' C 5 7.452 -4.488 12.515
192 1H4 C 19 1H4 C 5 0.711 -4.908 12.969
193 2H4 C 19 2H4 C 5 1.194 -3.226 13.026
194 H5 C 19 H5 C 5 2.489 -6.727 13.081
195 H6 C 19 H6 C 5 4.877 -7.124 12.989
196 1H5* T 20 1H5' T 6 9.815 -3.154 14.281
197 2H5* T 20 2H5' T 6 10.817 -2.682 15.667
198 H4* T 20 H4' T 6 9.001 -1.065 15.202
199 H3* T 20 H3' T 6 9.295 -2.391 17.830
200 1H2* T 20 1H2' T 6 6.843 -1.015 18.189
201 2H2* T 20 2H2' T 6 7.084 -2.780 18.118
202 H1* T 20 H1' T 6 6.317 -0.857 15.883
203 H3 T 20 H3 T 6 2.055 -2.605 15.963
204 1H5M T 20 1H5M T 6 4.198 -6.955 15.796
205 2H5M T 20 2H5M T 6 5.586 -6.662 16.864
206 3H5M T 20 3H5M T 6 3.941 -6.702 17.530
207 H6 T 20 H6 T 6 6.425 -4.491 16.619
208 H3T T 20 3HO' T 6 9.004 -0.209 18.473
No H/Q in entry = 208
Start of MODEL 5
1 1H5* G 1 H5' G 1 -4.705 -9.783 -0.372
2 2H5* G 1 2H5' G 1 -4.030 -10.949 -2.203
3 H4* G 1 H4' G 1 -2.085 -9.569 -2.870
4 H3* G 1 H3' G 1 -2.448 -10.626 -0.330
5 1H2* G 1 1H2' G 1 -1.554 -8.417 1.000
6 2H2* G 1 2H2' G 1 -3.290 -8.565 0.591
7 H1* G 1 H1' G 1 -1.126 -7.170 -1.023
8 H8 G 1 H8 G 1 -4.951 -6.677 -0.426
9 H1 G 1 H1 G 1 -1.259 -1.611 1.024
10 1H2 G 1 1H2 G 1 1.337 -3.876 0.156
11 2H2 G 1 2H2 G 1 0.981 -2.267 0.761
12 1H5* A 2 1H5' A 2 1.631 -8.128 -0.866
13 2H5* A 2 2H5' A 2 2.921 -9.127 -0.173
14 H4* A 2 H4' A 2 3.229 -6.728 0.222
15 H3* A 2 H3' A 2 3.284 -8.716 2.365
16 1H2* A 2 1H2' A 2 3.195 -6.418 3.994
17 2H2* A 2 2H2' A 2 1.834 -7.530 3.737
18 H1* A 2 H1' A 2 2.484 -4.963 2.247
19 H8 A 2 H8 A 2 -0.694 -7.105 3.039
20 1H6 A 2 1H6 A 2 -3.255 -1.737 4.655
21 2H6 A 2 2H6 A 2 -3.587 -3.416 4.232
22 H2 A 2 H2 A 2 1.045 -0.969 3.817
23 1H5* G 3 1H5' G 3 5.685 -4.748 2.656
24 2H5* G 3 2H5' G 3 7.203 -4.924 3.556
25 H4* G 3 H4' G 3 5.917 -2.902 4.159
26 H3* G 3 H3' G 3 6.870 -4.826 6.135
27 1H2* G 3 1H2' G 3 5.089 -3.561 7.856
28 2H2* G 3 2H2' G 3 4.731 -5.098 7.019
29 H1* G 3 H1' G 3 4.120 -2.291 6.007
30 H8 G 3 H8 G 3 2.383 -5.816 6.166
31 H1 G 3 H1 G 3 -1.427 -0.796 7.428
32 1H2 G 3 1H2 G 3 1.553 1.043 6.990
33 2H2 G 3 2H2 G 3 -0.133 1.130 7.452
34 1H5* A 4 1H5' A 4 6.437 -0.127 6.956
35 2H5* A 4 2H5' A 4 7.673 0.370 8.125
36 H4* A 4 H4' A 4 5.550 1.572 8.347
37 H3* A 4 H3' A 4 6.920 0.307 10.562
38 1H2* A 4 1H2' A 4 4.492 0.551 11.902
39 2H2* A 4 2H2' A 4 5.089 -0.978 11.214
40 H1* A 4 H1' A 4 3.222 1.051 9.946
41 H8 A 4 H8 A 4 3.838 -2.825 9.845
42 1H6 A 4 1H6 A 4 -2.291 -3.220 10.360
43 2H6 A 4 2H6 A 4 -0.774 -4.094 10.414
44 H2 A 4 H2 A 4 -1.205 1.092 10.568
45 1H5* G 5 1H5' G 5 4.009 4.062 11.618
46 2H5* G 5 2H5' G 5 4.719 4.873 13.026
47 H4* G 5 H4' G 5 2.299 4.656 13.214
48 H3* G 5 H3' G 5 4.088 3.705 15.293
49 1H2* G 5 1H2' G 5 1.992 2.143 16.179
50 2H2* G 5 2H2' G 5 3.303 1.527 15.131
51 H1* G 5 H1' G 5 0.624 2.669 14.230
52 H8 G 5 H8 G 5 3.088 -0.299 13.370
53 H1 G 5 H1 G 5 -3.102 -1.957 13.680
54 1H2 G 5 1H2 G 5 -3.574 1.471 14.437
55 2H2 G 5 2H2 G 5 -4.353 -0.096 14.305
56 1H5* A 6 1H5' A 6 -0.429 4.480 16.199
57 2H5* A 6 2H5' A 6 -0.628 5.218 17.801
58 H4* A 6 H4' A 6 -2.340 3.544 17.431
59 H3* A 6 H3' A 6 -0.525 3.378 19.701
60 1H2* A 6 1H2' A 6 -1.291 0.741 19.901
61 2H2* A 6 2H2' A 6 0.220 1.244 19.070
62 H1* A 6 H1' A 6 -2.530 0.882 17.795
63 H8 A 6 H8 A 6 1.219 -0.019 17.035
64 1H6 A 6 1H6 A 6 -1.069 -5.616 15.585
65 2H6 A 6 2H6 A 6 0.403 -4.687 15.843
66 H2 A 6 H2 A 6 -4.457 -3.020 16.754
67 H3T A 6 3HO' A 6 -2.463 2.592 20.655
68 1H5* T 8 H5' T 1 -8.913 -11.121 19.445
69 2H5* T 8 2H5' T 1 -8.440 -11.263 16.644
70 H4* T 8 H4' T 1 -9.248 -8.973 18.495
71 H3* T 8 H3' T 1 -9.954 -9.385 15.723
72 1H2* T 8 1H2' T 1 -8.524 -7.090 15.147
73 2H2* T 8 2H2' T 1 -7.876 -8.736 14.921
74 H1* T 8 H1' T 1 -7.628 -6.972 17.404
75 H3 T 8 H3 T 1 -3.476 -5.454 16.187
76 1H5M T 8 1H5M T 1 -3.682 -9.895 13.595
77 2H5M T 8 2H5M T 1 -2.209 -9.628 14.546
78 3H5M T 8 3H5M T 1 -3.479 -10.689 15.173
79 H6 T 8 H6 T 1 -5.753 -9.643 15.605
80 1H5* C 9 1H5' C 2 -10.261 -4.815 17.362
81 2H5* C 9 2H5' C 2 -11.719 -4.174 16.582
82 H4* C 9 H4' C 2 -9.989 -2.501 16.693
83 H3* C 9 H3' C 2 -11.194 -3.295 14.154
84 1H2* C 9 1H2' C 2 -9.072 -1.926 13.013
85 2H2* C 9 2H2' C 2 -9.187 -3.699 13.143
86 H1* C 9 H1' C 2 -7.855 -1.762 15.079
87 1H4 C 9 1H4 C 2 -3.145 -6.045 12.974
88 2H4 C 9 2H4 C 2 -2.421 -4.465 13.070
89 H5 C 9 H5 C 2 -5.588 -6.385 13.245
90 H6 C 9 H6 C 2 -7.624 -5.316 13.984
91 1H5* T 10 1H5' T 3 -9.467 1.068 14.880
92 2H5* T 10 2H5' T 3 -10.495 2.241 14.033
93 H4* T 10 H4' T 3 -8.097 2.820 13.910
94 H3* T 10 H3' T 3 -9.821 2.573 11.574
95 1H2* T 10 1H2' T 3 -7.433 2.494 10.148
96 2H2* T 10 2H2' T 3 -8.436 1.075 10.526
97 H1* T 10 H1' T 3 -6.101 2.201 12.147
98 H3 T 10 H3 T 3 -3.107 -0.910 10.657
99 1H5M T 10 1H5M T 3 -7.226 -3.475 9.478
100 2H5M T 10 2H5M T 3 -6.462 -4.261 10.871
101 3H5M T 10 3H5M T 3 -7.964 -3.341 11.085
102 H6 T 10 H6 T 3 -7.861 -0.983 11.364
103 1H5* C 11 1H5' C 4 -6.004 5.334 11.553
104 2H5* C 11 2H5' C 4 -6.267 6.750 10.518
105 H4* C 11 H4' C 4 -3.995 5.813 10.294
106 H3* C 11 H3' C 4 -5.839 6.026 7.968
107 1H2* C 11 1H2' C 4 -3.444 4.825 6.910
108 2H2* C 11 2H2' C 4 -5.093 4.143 6.988
109 H1* C 11 H1' C 4 -2.772 3.865 8.923
110 1H4 C 11 1H4 C 4 -5.180 -2.118 6.977
111 2H4 C 11 2H4 C 4 -3.458 -2.229 6.915
112 H5 C 11 H5 C 4 -6.370 -0.069 7.733
113 H6 C 11 H6 C 4 -6.070 2.242 8.377
114 1H5* T 12 1H5' T 5 -1.280 7.038 7.620
115 2H5* T 12 2H5' T 5 -1.023 8.352 6.454
116 H4* T 12 H4' T 5 0.700 6.570 6.319
117 H3* T 12 H3' T 5 -0.598 7.714 4.084
118 1H2* T 12 1H2' T 5 -0.593 5.386 2.693
119 2H2* T 12 2H2' T 5 -1.950 5.845 3.736
120 H1* T 12 H1' T 5 0.506 4.200 4.527
121 H3 T 12 H3 T 5 -1.333 0.004 4.415
122 1H5M T 12 1H5M T 5 -5.521 2.221 3.485
123 2H5M T 12 2H5M T 5 -5.618 1.975 5.236
124 3H5M T 12 3H5M T 5 -5.416 3.613 4.582
125 H6 T 12 H6 T 5 -3.229 4.413 4.684
126 1H5* C 13 1H5' C 6 3.262 5.010 3.796
127 2H5* C 13 2H5' C 6 4.326 5.632 2.519
128 H4* C 13 H4' C 6 4.497 3.171 2.808
129 H3* C 13 H3' C 6 4.200 4.488 0.302
130 1H2* C 13 1H2' C 6 2.878 2.316 -0.734
131 2H2* C 13 2H2' C 6 2.011 3.727 -0.055
132 H1* C 13 H1' C 6 2.829 1.165 1.396
133 1H4 C 13 1H4 C 6 -3.888 1.636 1.178
134 2H4 C 13 2H4 C 6 -3.470 -0.065 1.058
135 H5 C 13 H5 C 6 -2.168 3.402 1.355
136 H6 C 13 H6 C 6 0.217 3.814 1.408
137 H3T C 13 3HO' C 6 5.242 2.615 -0.435
138 1H5* C 15 H5' C 1 -9.986 -7.427 -0.739
139 2H5* C 15 H7 C 1 -11.007 -8.314 0.418
140 H4* C 15 H4' C 1 -8.563 -8.916 0.542
141 H3* C 15 H3' C 1 -10.226 -8.050 2.812
142 1H2* C 15 1H2' C 1 -7.578 -8.210 3.975
143 2H2* C 15 2H2' C 1 -8.639 -6.764 3.828
144 H1* C 15 H1' C 1 -6.357 -7.673 2.071
145 1H4 C 15 1H4 C 1 -6.293 -1.099 3.184
146 2H4 C 15 2H4 C 1 -4.636 -1.640 3.198
147 H5 C 15 H5 C 1 -8.138 -2.589 2.660
148 H6 C 15 H6 C 1 -8.740 -4.869 2.177
149 1H5* T 16 1H5' T 2 -7.242 -11.648 3.334
150 2H5* T 16 2H5' T 2 -7.676 -12.588 4.775
151 H4* T 16 H4' T 2 -5.181 -12.161 4.423
152 H3* T 16 H3' T 2 -6.652 -11.562 6.946
153 1H2* T 16 1H2' T 2 -3.911 -10.703 7.350
154 2H2* T 16 2H2' T 2 -5.411 -9.763 7.476
155 H1* T 16 H1' T 2 -3.481 -10.159 5.174
156 H3 T 16 H3 T 2 -2.546 -5.700 5.239
157 1H5M T 16 1H5M T 2 -7.036 -5.378 7.468
158 2H5M T 16 2H5M T 2 -7.031 -4.645 5.851
159 3H5M T 16 3H5M T 2 -7.822 -6.211 6.109
160 H6 T 16 H6 T 2 -6.522 -8.203 6.026
161 1H5* C 17 1H5' CH 3 -2.441 -13.506 6.578
162 2H5* C 17 2H5' CH 3 -1.923 -14.435 8.002
163 H4* C 17 H4' CH 3 -0.136 -12.989 6.920
164 H3* C 17 H3' CH 3 -0.873 -12.894 9.798
165 1H2* C 17 1H2' CH 3 1.236 -10.899 9.389
166 2H2* C 17 2H2' CH 3 -0.402 -10.683 10.088
167 H1* C 17 H1' CH 3 0.626 -10.266 7.285
168 H3 C 17 H3 CH 3 -0.490 -5.886 7.678
169 1H4 C 17 1H4 CH 3 -3.755 -5.482 9.103
170 2H4 C 17 2H4 CH 3 -2.400 -4.670 8.373
171 H5 C 17 H5 CH 3 -3.794 -7.988 9.461
172 H6 C 17 H6 CH 3 -2.566 -10.030 9.070
173 1H5* T 18 1H5' T 4 3.595 -12.490 8.595
174 2H5* T 18 2H5' T 4 4.611 -13.080 9.927
175 H4* T 18 H4' T 4 5.392 -10.882 8.954
176 H3* T 18 H3' T 4 4.657 -11.233 11.827
177 1H2* T 18 1H2' T 4 5.578 -8.494 11.442
178 2H2* T 18 2H2' T 4 4.054 -9.118 12.137
179 H1* T 18 H1' T 4 4.713 -8.226 9.327
180 H3 T 18 H3 T 4 1.615 -4.889 10.111
181 1H5M T 18 1H5M T 4 -1.451 -8.268 11.614
182 2H5M T 18 2H5M T 4 -0.360 -9.582 12.104
183 3H5M T 18 3H5M T 4 -0.478 -8.109 13.085
184 H6 T 18 H6 T 4 1.820 -9.574 11.209
185 1H5* C 19 1H5' C 5 8.494 -8.599 11.085
186 2H5* C 19 2H5' C 5 9.605 -8.861 12.445
187 H4* C 19 H4' C 5 9.287 -6.468 11.929
188 H3* C 19 H3' C 5 8.772 -7.604 14.591
189 1H2* C 19 1H2' C 5 7.683 -5.033 14.980
190 2H2* C 19 2H2' C 5 6.768 -6.555 14.818
191 H1* C 19 H1' C 5 7.553 -4.549 12.658
192 1H4 C 19 1H4 C 5 0.819 -4.954 13.260
193 2H4 C 19 2H4 C 5 1.289 -3.272 13.145
194 H5 C 19 H5 C 5 2.594 -6.756 13.391
195 H6 C 19 H6 C 5 4.985 -7.150 13.324
196 1H5* T 20 1H5' T 6 9.922 -3.160 14.329
197 2H5* T 20 2H5' T 6 10.944 -2.632 15.681
198 H4* T 20 H4' T 6 9.112 -1.047 15.196
199 H3* T 20 H3' T 6 9.451 -2.287 17.859
200 1H2* T 20 1H2' T 6 6.994 -0.922 18.215
201 2H2* T 20 2H2' T 6 7.247 -2.686 18.188
202 H1* T 20 H1' T 6 6.439 -0.830 15.911
203 H3 T 20 H3 T 6 2.184 -2.577 16.081
204 1H5M T 20 1H5M T 6 5.725 -6.604 17.082
205 2H5M T 20 2H5M T 6 4.099 -6.607 17.795
206 3H5M T 20 3H5M T 6 4.306 -6.934 16.067
207 H6 T 20 H6 T 6 6.559 -4.439 16.768
208 H3T T 20 3HO' T 6 9.151 -0.089 18.439
No H/Q in entry = 208
Start of MODEL 6
1 1H5* G 1 H5' G 1 -4.177 -10.249 -0.105
2 2H5* G 1 2H5' G 1 -3.439 -11.470 -1.879
3 H4* G 1 H4' G 1 -1.545 -10.039 -2.586
4 H3* G 1 H3' G 1 -1.896 -11.003 -0.004
5 1H2* G 1 1H2' G 1 -1.080 -8.707 1.231
6 2H2* G 1 2H2' G 1 -2.806 -8.944 0.828
7 H1* G 1 H1' G 1 -0.694 -7.529 -0.841
8 H8 G 1 H8 G 1 -4.541 -7.179 -0.267
9 H1 G 1 H1 G 1 -1.106 -1.885 0.966
10 1H2 G 1 1H2 G 1 1.608 -4.033 0.163
11 2H2 G 1 2H2 G 1 1.160 -2.417 0.684
12 1H5* A 2 1H5' A 2 1.983 -8.323 -0.598
13 2H5* A 2 2H5' A 2 3.346 -9.207 0.110
14 H4* A 2 H4' A 2 3.508 -6.807 0.416
15 H3* A 2 H3' A 2 3.681 -8.686 2.647
16 1H2* A 2 1H2' A 2 3.474 -6.340 4.185
17 2H2* A 2 2H2' A 2 2.158 -7.515 3.966
18 H1* A 2 H1' A 2 2.725 -4.997 2.364
19 H8 A 2 H8 A 2 -0.406 -7.132 3.366
20 1H6 A 2 1H6 A 2 -2.997 -1.655 4.605
21 2H6 A 2 2H6 A 2 -3.229 -3.395 4.605
22 H2 A 2 H2 A 2 1.285 -0.938 3.615
23 1H5* G 3 1H5' G 3 5.864 -4.569 2.752
24 2H5* G 3 2H5' G 3 7.401 -4.648 3.636
25 H4* G 3 H4' G 3 6.067 -2.662 4.210
26 H3* G 3 H3' G 3 7.064 -4.524 6.222
27 1H2* G 3 1H2' G 3 5.241 -3.291 7.920
28 2H2* G 3 2H2' G 3 4.932 -4.846 7.096
29 H1* G 3 H1' G 3 4.244 -2.067 6.054
30 H8 G 3 H8 G 3 2.627 -5.645 6.293
31 H1 G 3 H1 G 3 -1.381 -0.737 7.389
32 1H2 G 3 1H2 G 3 1.534 1.198 6.951
33 2H2 G 3 2H2 G 3 -0.160 1.230 7.398
34 1H5* A 4 1H5' A 4 6.434 0.145 7.030
35 2H5* A 4 2H5' A 4 7.647 0.689 8.202
36 H4* A 4 H4' A 4 5.500 1.801 8.459
37 H3* A 4 H3' A 4 6.878 0.488 10.648
38 1H2* A 4 1H2' A 4 4.430 0.671 11.968
39 2H2* A 4 2H2' A 4 5.061 -0.834 11.259
40 H1* A 4 H1' A 4 3.174 1.186 10.012
41 H8 A 4 H8 A 4 3.839 -2.681 9.849
42 1H6 A 4 1H6 A 4 -2.295 -3.145 10.342
43 2H6 A 4 2H6 A 4 -0.768 -4.003 10.399
44 H2 A 4 H2 A 4 -1.250 1.177 10.548
45 1H5* G 5 1H5' G 5 3.945 4.208 11.822
46 2H5* G 5 2H5' G 5 4.656 4.962 13.261
47 H4* G 5 H4' G 5 2.239 4.740 13.445
48 H3* G 5 H3' G 5 4.029 3.698 15.478
49 1H2* G 5 1H2' G 5 1.935 2.101 16.302
50 2H2* G 5 2H2' G 5 3.243 1.528 15.224
51 H1* G 5 H1' G 5 0.564 2.714 14.381
52 H8 G 5 H8 G 5 3.011 -0.227 13.390
53 H1 G 5 H1 G 5 -3.179 -1.873 13.722
54 1H2 G 5 1H2 G 5 -3.625 1.529 14.610
55 2H2 G 5 2H2 G 5 -4.415 -0.027 14.428
56 1H5* A 6 1H5' A 6 -0.491 4.438 16.443
57 2H5* A 6 2H5' A 6 -0.669 5.113 18.075
58 H4* A 6 H4' A 6 -2.392 3.464 17.661
59 H3* A 6 H3' A 6 -0.538 3.186 19.895
60 1H2* A 6 1H2' A 6 -1.359 0.558 20.001
61 2H2* A 6 2H2' A 6 0.157 1.067 19.183
62 H1* A 6 H1' A 6 -2.603 0.791 17.908
63 H8 A 6 H8 A 6 1.126 -0.084 17.032
64 1H6 A 6 1H6 A 6 -1.205 -5.635 15.456
65 2H6 A 6 2H6 A 6 0.273 -4.708 15.685
66 H2 A 6 H2 A 6 -4.549 -3.096 16.859
67 H3T A 6 3HO' A 6 -3.195 2.248 19.459
68 1H5* T 8 H5' T 1 -7.671 -11.355 18.582
69 2H5* T 8 2H5' T 1 -8.617 -11.262 16.485
70 H4* T 8 H4' T 1 -9.365 -9.025 18.422
71 H3* T 8 H3' T 1 -10.102 -9.322 15.645
72 1H2* T 8 1H2' T 1 -8.630 -7.039 15.135
73 2H2* T 8 2H2' T 1 -8.017 -8.689 14.848
74 H1* T 8 H1' T 1 -7.716 -7.018 17.389
75 H3 T 8 H3 T 1 -3.562 -5.516 16.170
76 1H5M T 8 1H5M T 1 -3.944 -9.896 13.432
77 2H5M T 8 2H5M T 1 -2.401 -9.598 14.252
78 3H5M T 8 3H5M T 1 -3.587 -10.690 14.983
79 H6 T 8 H6 T 1 -5.902 -9.651 15.470
80 1H5* C 9 1H5' C 2 -10.330 -4.773 17.411
81 2H5* C 9 2H5' C 2 -11.779 -4.100 16.640
82 H4* C 9 H4' C 2 -10.031 -2.453 16.781
83 H3* C 9 H3' C 2 -11.242 -3.179 14.226
84 1H2* C 9 1H2' C 2 -9.101 -1.844 13.101
85 2H2* C 9 2H2' C 2 -9.240 -3.615 13.221
86 H1* C 9 H1' C 2 -7.892 -1.709 15.176
87 1H4 C 9 1H4 C 2 -3.207 -5.977 12.982
88 2H4 C 9 2H4 C 2 -2.494 -4.390 13.050
89 H5 C 9 H5 C 2 -5.658 -6.316 13.254
90 H6 C 9 H6 C 2 -7.681 -5.252 14.039
91 1H5* T 10 1H5' T 3 -9.412 1.135 15.029
92 2H5* T 10 2H5' T 3 -10.423 2.342 14.208
93 H4* T 10 H4' T 3 -8.018 2.888 14.092
94 H3* T 10 H3' T 3 -9.754 2.735 11.768
95 1H2* T 10 1H2' T 3 -7.402 2.585 10.299
96 2H2* T 10 2H2' T 3 -8.429 1.186 10.698
97 H1* T 10 H1' T 3 -6.048 2.265 12.284
98 H3 T 10 H3 T 3 -3.115 -0.845 10.685
99 1H5M T 10 1H5M T 3 -7.950 -3.272 11.239
100 2H5M T 10 2H5M T 3 -7.322 -3.336 9.583
101 3H5M T 10 3H5M T 3 -6.471 -4.184 10.887
102 H6 T 10 H6 T 3 -7.851 -0.895 11.496
103 1H5* C 11 1H5' C 4 -5.808 5.372 11.588
104 2H5* C 11 2H5' C 4 -6.120 6.802 10.584
105 H4* C 11 H4' C 4 -3.914 5.867 10.146
106 H3* C 11 H3' C 4 -5.899 6.224 8.028
107 1H2* C 11 1H2' C 4 -4.191 4.598 6.560
108 2H2* C 11 2H2' C 4 -5.708 4.053 7.315
109 H1* C 11 H1' C 4 -2.897 3.997 8.512
110 1H4 C 11 1H4 C 4 -5.086 -2.231 7.147
111 2H4 C 11 2H4 C 4 -3.365 -2.238 6.953
112 H5 C 11 H5 C 4 -6.324 -0.239 7.964
113 H6 C 11 H6 C 4 -6.111 2.100 8.519
114 1H5* T 12 1H5' T 5 -1.202 7.006 7.491
115 2H5* T 12 2H5' T 5 -1.014 8.294 6.286
116 H4* T 12 H4' T 5 0.859 6.651 6.307
117 H3* T 12 H3' T 5 -0.371 7.670 3.994
118 1H2* T 12 1H2' T 5 -0.136 5.320 2.640
119 2H2* T 12 2H2' T 5 -1.598 5.745 3.550
120 H1* T 12 H1' T 5 0.817 4.137 4.513
121 H3 T 12 H3 T 5 -1.157 0.007 4.317
122 1H5M T 12 1H5M T 5 -5.333 2.254 5.439
123 2H5M T 12 2H5M T 5 -5.119 3.752 4.505
124 3H5M T 12 3H5M T 5 -5.341 2.203 3.671
125 H6 T 12 H6 T 5 -2.897 4.468 4.721
126 1H5* C 13 1H5' C 6 3.344 4.832 3.644
127 2H5* C 13 2H5' C 6 4.448 5.439 2.394
128 H4* C 13 H4' C 6 4.400 2.983 2.454
129 H3* C 13 H3' C 6 3.935 4.525 0.042
130 1H2* C 13 1H2' C 6 2.690 2.297 -0.995
131 2H2* C 13 2H2' C 6 1.791 3.670 -0.276
132 H1* C 13 H1' C 6 2.762 1.143 1.140
133 1H4 C 13 1H4 C 6 -3.965 1.198 1.227
134 2H4 C 13 2H4 C 6 -3.441 -0.471 1.085
135 H5 C 13 H5 C 6 -2.355 3.072 1.300
136 H6 C 13 H6 C 6 -0.007 3.637 1.227
137 H3T C 13 3HO' C 6 5.687 3.078 0.489
138 1H5* C 15 H5' C 1 -11.098 -7.069 0.119
139 2H5* C 15 H7 C 1 -11.988 -7.866 1.438
140 H4* C 15 H4' C 1 -9.684 -8.808 1.029
141 H3* C 15 H3' C 1 -10.744 -7.906 3.607
142 1H2* C 15 1H2' C 1 -7.972 -8.388 4.264
143 2H2* C 15 2H2' C 1 -8.876 -6.836 4.337
144 H1* C 15 H1' C 1 -7.055 -7.921 2.186
145 1H4 C 15 1H4 C 1 -5.930 -1.435 3.347
146 2H4 C 15 2H4 C 1 -4.416 -2.248 3.013
147 H5 C 15 H5 C 1 -8.076 -2.685 3.160
148 H6 C 15 H6 C 1 -9.033 -4.871 2.781
149 1H5* T 16 1H5' T 2 -7.823 -11.513 3.535
150 2H5* T 16 2H5' T 2 -8.107 -12.552 4.946
151 H4* T 16 H4' T 2 -5.689 -12.091 4.414
152 H3* T 16 H3' T 2 -6.902 -11.766 7.071
153 1H2* T 16 1H2' T 2 -4.445 -10.498 7.578
154 2H2* T 16 2H2' T 2 -6.024 -9.714 7.406
155 H1* T 16 H1' T 2 -3.916 -10.246 5.258
156 H3 T 16 H3 T 2 -2.533 -5.889 5.118
157 1H5M T 16 1H5M T 2 -6.838 -4.345 6.021
158 2H5M T 16 2H5M T 2 -7.796 -5.819 6.236
159 3H5M T 16 3H5M T 2 -6.867 -5.158 7.599
160 H6 T 16 H6 T 2 -6.719 -7.961 6.169
161 1H5* C 17 1H5' CH 3 -2.506 -13.389 6.178
162 2H5* C 17 2H5' CH 3 -1.906 -14.361 7.541
163 H4* C 17 H4' CH 3 -0.164 -12.920 6.403
164 H3* C 17 H3' CH 3 -0.757 -12.862 9.313
165 1H2* C 17 1H2' CH 3 1.347 -10.874 8.831
166 2H2* C 17 2H2' CH 3 -0.250 -10.665 9.621
167 H1* C 17 H1' CH 3 0.635 -10.183 6.782
168 H3 C 17 H3 CH 3 -0.411 -5.817 7.508
169 1H4 C 17 1H4 CH 3 -3.621 -5.483 9.066
170 2H4 C 17 2H4 CH 3 -2.270 -4.639 8.362
171 H5 C 17 H5 CH 3 -3.692 -8.010 9.227
172 H6 C 17 H6 CH 3 -2.491 -10.032 8.668
173 1H5* T 18 1H5' T 4 3.661 -12.302 8.059
174 2H5* T 18 2H5' T 4 4.700 -12.935 9.353
175 H4* T 18 H4' T 4 5.411 -10.664 8.529
176 H3* T 18 H3' T 4 4.635 -11.173 11.374
177 1H2* T 18 1H2' T 4 5.529 -8.405 11.105
178 2H2* T 18 2H2' T 4 4.011 -9.072 11.770
179 H1* T 18 H1' T 4 4.673 -8.073 8.996
180 H3 T 18 H3 T 4 1.597 -4.776 9.996
181 1H5M T 18 1H5M T 4 -0.452 -8.223 12.794
182 2H5M T 18 2H5M T 4 -1.485 -8.172 11.358
183 3H5M T 18 3H5M T 4 -0.435 -9.575 11.646
184 H6 T 18 H6 T 4 1.766 -9.529 10.769
185 1H5* C 19 1H5' C 5 8.434 -8.440 10.814
186 2H5* C 19 2H5' C 5 9.529 -8.754 12.176
187 H4* C 19 H4' C 5 9.199 -6.348 11.770
188 H3* C 19 H3' C 5 8.628 -7.608 14.368
189 1H2* C 19 1H2' C 5 7.562 -5.036 14.841
190 2H2* C 19 2H2' C 5 6.637 -6.545 14.617
191 H1* C 19 H1' C 5 7.449 -4.466 12.541
192 1H4 C 19 1H4 C 5 0.708 -4.866 13.004
193 2H4 C 19 2H4 C 5 1.196 -3.186 13.071
194 H5 C 19 H5 C 5 2.479 -6.691 13.091
195 H6 C 19 H6 C 5 4.867 -7.094 13.005
196 1H5* T 20 1H5' T 6 9.837 -3.169 14.345
197 2H5* T 20 2H5' T 6 10.840 -2.724 15.740
198 H4* T 20 H4' T 6 9.032 -1.091 15.301
199 H3* T 20 H3' T 6 9.320 -2.462 17.906
200 1H2* T 20 1H2' T 6 6.871 -1.090 18.291
201 2H2* T 20 2H2' T 6 7.108 -2.854 18.184
202 H1* T 20 H1' T 6 6.350 -0.883 15.987
203 H3 T 20 H3 T 6 2.080 -2.608 16.021
204 1H5M T 20 1H5M T 6 4.198 -6.970 15.794
205 2H5M T 20 2H5M T 6 5.580 -6.701 16.877
206 3H5M T 20 3H5M T 6 3.930 -6.740 17.529
207 H6 T 20 H6 T 6 6.435 -4.532 16.661
208 H3T T 20 3HO' T 6 9.033 -0.291 18.585
No H/Q in entry = 208
Start of MODEL 7
1 1H5* G 1 H5' G 1 -4.558 -9.150 -1.112
2 2H5* G 1 2H5' G 1 -3.279 -11.508 -2.045
3 H4* G 1 H4' G 1 -1.447 -9.969 -2.658
4 H3* G 1 H3' G 1 -1.826 -11.023 -0.103
5 1H2* G 1 1H2' G 1 -1.078 -8.740 1.195
6 2H2* G 1 2H2' G 1 -2.793 -9.006 0.756
7 H1* G 1 H1' G 1 -0.684 -7.529 -0.867
8 H8 G 1 H8 G 1 -4.530 -7.195 -0.257
9 H1 G 1 H1 G 1 -1.098 -1.903 0.985
10 1H2 G 1 1H2 G 1 1.617 -4.041 0.162
11 2H2 G 1 2H2 G 1 1.167 -2.428 0.694
12 1H5* A 2 1H5' A 2 2.028 -8.276 -0.623
13 2H5* A 2 2H5' A 2 3.393 -9.162 0.081
14 H4* A 2 H4' A 2 3.546 -6.767 0.411
15 H3* A 2 H3' A 2 3.712 -8.666 2.627
16 1H2* A 2 1H2' A 2 3.502 -6.330 4.181
17 2H2* A 2 2H2' A 2 2.189 -7.505 3.953
18 H1* A 2 H1' A 2 2.752 -4.975 2.371
19 H8 A 2 H8 A 2 -0.375 -7.125 3.355
20 1H6 A 2 1H6 A 2 -2.978 -1.660 4.626
21 2H6 A 2 2H6 A 2 -3.204 -3.402 4.623
22 H2 A 2 H2 A 2 1.300 -0.927 3.629
23 1H5* G 3 1H5' G 3 5.899 -4.553 2.765
24 2H5* G 3 2H5' G 3 7.432 -4.636 3.656
25 H4* G 3 H4' G 3 6.091 -2.655 4.234
26 H3* G 3 H3' G 3 7.075 -4.531 6.243
27 1H2* G 3 1H2' G 3 5.250 -3.289 7.934
28 2H2* G 3 2H2' G 3 4.943 -4.844 7.110
29 H1* G 3 H1' G 3 4.259 -2.066 6.063
30 H8 G 3 H8 G 3 2.644 -5.645 6.291
31 H1 G 3 H1 G 3 -1.367 -0.743 7.399
32 1H2 G 3 1H2 G 3 1.543 1.197 6.947
33 2H2 G 3 2H2 G 3 -0.150 1.228 7.396
34 1H5* A 4 1H5' A 4 6.454 0.132 7.058
35 2H5* A 4 2H5' A 4 7.662 0.675 8.236
36 H4* A 4 H4' A 4 5.515 1.788 8.482
37 H3* A 4 H3' A 4 6.881 0.474 10.677
38 1H2* A 4 1H2' A 4 4.428 0.660 11.986
39 2H2* A 4 2H2' A 4 5.060 -0.846 11.280
40 H1* A 4 H1' A 4 3.181 1.177 10.024
41 H8 A 4 H8 A 4 3.842 -2.691 9.860
42 1H6 A 4 1H6 A 4 -2.293 -3.151 10.359
43 2H6 A 4 2H6 A 4 -0.766 -4.010 10.414
44 H2 A 4 H2 A 4 -1.245 1.171 10.558
45 1H5* G 5 1H5' G 5 3.948 4.196 11.842
46 2H5* G 5 2H5' G 5 4.656 4.949 13.283
47 H4* G 5 H4' G 5 2.239 4.729 13.461
48 H3* G 5 H3' G 5 4.022 3.686 15.499
49 1H2* G 5 1H2' G 5 1.927 2.089 16.317
50 2H2* G 5 2H2' G 5 3.236 1.517 15.241
51 H1* G 5 H1' G 5 0.561 2.706 14.394
52 H8 G 5 H8 G 5 3.004 -0.239 13.405
53 H1 G 5 H1 G 5 -3.189 -1.876 13.738
54 1H2 G 5 1H2 G 5 -3.628 1.527 14.627
55 2H2 G 5 2H2 G 5 -4.421 -0.027 14.445
56 1H5* A 6 1H5' A 6 -0.501 4.427 16.453
57 2H5* A 6 2H5' A 6 -0.679 5.105 18.084
58 H4* A 6 H4' A 6 -2.405 3.459 17.676
59 H3* A 6 H3' A 6 -0.557 3.188 19.911
60 1H2* A 6 1H2' A 6 -1.343 0.553 20.018
61 2H2* A 6 2H2' A 6 0.160 1.075 19.184
62 H1* A 6 H1' A 6 -2.611 0.786 17.938
63 H8 A 6 H8 A 6 1.112 -0.094 17.042
64 1H6 A 6 1H6 A 6 -1.233 -5.642 15.476
65 2H6 A 6 2H6 A 6 0.247 -4.716 15.697
66 H2 A 6 H2 A 6 -4.569 -3.096 16.886
67 H3T A 6 3HO' A 6 -2.822 3.649 20.005
68 1H5* T 8 H5' T 1 -7.718 -11.343 18.609
69 2H5* T 8 2H5' T 1 -8.661 -11.250 16.511
70 H4* T 8 H4' T 1 -9.404 -9.008 18.444
71 H3* T 8 H3' T 1 -10.136 -9.306 15.665
72 1H2* T 8 1H2' T 1 -8.657 -7.027 15.157
73 2H2* T 8 2H2' T 1 -8.048 -8.679 14.871
74 H1* T 8 H1' T 1 -7.747 -7.008 17.412
75 H3 T 8 H3 T 1 -3.588 -5.519 16.195
76 1H5M T 8 1H5M T 1 -3.613 -10.689 15.017
77 2H5M T 8 2H5M T 1 -3.994 -9.909 13.465
78 3H5M T 8 3H5M T 1 -2.441 -9.597 14.263
79 H6 T 8 H6 T 1 -5.939 -9.648 15.498
80 1H5* C 9 1H5' C 2 -10.357 -4.754 17.424
81 2H5* C 9 2H5' C 2 -11.802 -4.078 16.647
82 H4* C 9 H4' C 2 -10.049 -2.436 16.790
83 H3* C 9 H3' C 2 -11.254 -3.163 14.231
84 1H2* C 9 1H2' C 2 -9.105 -1.834 13.113
85 2H2* C 9 2H2' C 2 -9.250 -3.605 13.235
86 H1* C 9 H1' C 2 -7.902 -1.701 15.192
87 1H4 C 9 1H4 C 2 -3.222 -5.980 13.012
88 2H4 C 9 2H4 C 2 -2.510 -4.392 13.068
89 H5 C 9 H5 C 2 -5.675 -6.315 13.280
90 H6 C 9 H6 C 2 -7.696 -5.246 14.063
91 1H5* T 10 1H5' T 3 -9.411 1.146 15.036
92 2H5* T 10 2H5' T 3 -10.417 2.355 14.213
93 H4* T 10 H4' T 3 -8.012 2.895 14.101
94 H3* T 10 H3' T 3 -9.743 2.746 11.774
95 1H2* T 10 1H2' T 3 -7.390 2.588 10.308
96 2H2* T 10 2H2' T 3 -8.420 1.191 10.708
97 H1* T 10 H1' T 3 -6.039 2.267 12.296
98 H3 T 10 H3 T 3 -3.110 -0.850 10.702
99 1H5M T 10 1H5M T 3 -7.949 -3.269 11.260
100 2H5M T 10 2H5M T 3 -7.322 -3.335 9.603
101 3H5M T 10 3H5M T 3 -6.471 -4.183 10.906
102 H6 T 10 H6 T 3 -7.846 -0.891 11.510
103 1H5* C 11 1H5' C 4 -5.787 5.376 11.587
104 2H5* C 11 2H5' C 4 -6.102 6.804 10.581
105 H4* C 11 H4' C 4 -3.899 5.870 10.134
106 H3* C 11 H3' C 4 -5.894 6.216 8.025
107 1H2* C 11 1H2' C 4 -4.195 4.583 6.554
108 2H2* C 11 2H2' C 4 -5.707 4.041 7.322
109 H1* C 11 H1' C 4 -2.889 3.994 8.502
110 1H4 C 11 1H4 C 4 -5.071 -2.243 7.173
111 2H4 C 11 2H4 C 4 -3.350 -2.249 6.971
112 H5 C 11 H5 C 4 -6.310 -0.251 7.985
113 H6 C 11 H6 C 4 -6.099 2.090 8.531
114 1H5* T 12 1H5' T 5 -1.197 7.026 7.446
115 2H5* T 12 2H5' T 5 -1.033 8.308 6.231
116 H4* T 12 H4' T 5 0.855 6.683 6.240
117 H3* T 12 H3' T 5 -0.407 7.677 3.936
118 1H2* T 12 1H2' T 5 -0.186 5.320 2.594
119 2H2* T 12 2H2' T 5 -1.635 5.745 3.524
120 H1* T 12 H1' T 5 0.803 4.154 4.458
121 H3 T 12 H3 T 5 -1.147 0.010 4.331
122 1H5M T 12 1H5M T 5 -5.130 3.734 4.508
123 2H5M T 12 2H5M T 5 -5.345 2.179 3.682
124 3H5M T 12 3H5M T 5 -5.331 2.240 5.450
125 H6 T 12 H6 T 5 -2.911 4.463 4.705
126 1H5* C 13 1H5' C 6 3.348 4.873 3.559
127 2H5* C 13 2H5' C 6 4.420 5.477 2.279
128 H4* C 13 H4' C 6 4.406 3.018 2.377
129 H3* C 13 H3' C 6 3.900 4.523 -0.040
130 1H2* C 13 1H2' C 6 2.641 2.275 -1.038
131 2H2* C 13 2H2' C 6 1.754 3.653 -0.316
132 H1* C 13 H1' C 6 2.760 1.147 1.112
133 1H4 C 13 1H4 C 6 -3.968 1.169 1.244
134 2H4 C 13 2H4 C 6 -3.438 -0.498 1.109
135 H5 C 13 H5 C 6 -2.366 3.050 1.300
136 H6 C 13 H6 C 6 -0.021 3.624 1.207
137 H3T C 13 3HO' C 6 5.002 2.763 -0.924
138 1H5* C 15 H5' C 1 -11.145 -7.029 0.199
139 2H5* C 15 H7 C 1 -12.021 -7.831 1.524
140 H4* C 15 H4' C 1 -9.730 -8.786 1.074
141 H3* C 15 H3' C 1 -10.749 -7.901 3.673
142 1H2* C 15 1H2' C 1 -7.972 -8.396 4.293
143 2H2* C 15 2H2' C 1 -8.869 -6.841 4.386
144 H1* C 15 H1' C 1 -7.079 -7.920 2.208
145 1H4 C 15 1H4 C 1 -5.910 -1.447 3.396
146 2H4 C 15 2H4 C 1 -4.404 -2.266 3.038
147 H5 C 15 H5 C 1 -8.065 -2.686 3.226
148 H6 C 15 H6 C 1 -9.037 -4.866 2.846
149 1H5* T 16 1H5' T 2 -7.828 -11.503 3.536
150 2H5* T 16 2H5' T 2 -8.097 -12.557 4.938
151 H4* T 16 H4' T 2 -5.686 -12.092 4.393
152 H3* T 16 H3' T 2 -6.878 -11.782 7.061
153 1H2* T 16 1H2' T 2 -4.413 -10.523 7.556
154 2H2* T 16 2H2' T 2 -5.992 -9.734 7.403
155 H1* T 16 H1' T 2 -3.903 -10.255 5.234
156 H3 T 16 H3 T 2 -2.511 -5.901 5.109
157 1H5M T 16 1H5M T 2 -6.805 -4.354 6.061
158 2H5M T 16 2H5M T 2 -7.765 -5.827 6.277
159 3H5M T 16 3H5M T 2 -6.821 -5.177 7.634
160 H6 T 16 H6 T 2 -6.693 -7.971 6.186
161 1H5* C 17 1H5' CH 3 -2.483 -13.392 6.135
162 2H5* C 17 2H5' CH 3 -1.877 -14.374 7.488
163 H4* C 17 H4' CH 3 -0.140 -12.920 6.360
164 H3* C 17 H3' CH 3 -0.731 -12.883 9.272
165 1H2* C 17 1H2' CH 3 1.367 -10.887 8.804
166 2H2* C 17 2H2' CH 3 -0.231 -10.687 9.594
167 H1* C 17 H1' CH 3 0.654 -10.189 6.756
168 H3 C 17 H3 CH 3 -0.393 -5.825 7.501
169 1H4 C 17 1H4 CH 3 -3.596 -5.499 9.076
170 2H4 C 17 2H4 CH 3 -2.248 -4.651 8.370
171 H5 C 17 H5 CH 3 -3.667 -8.026 9.224
172 H6 C 17 H6 CH 3 -2.467 -10.045 8.653
173 1H5* T 18 1H5' T 4 3.686 -12.298 8.028
174 2H5* T 18 2H5' T 4 4.724 -12.935 9.321
175 H4* T 18 H4' T 4 5.428 -10.655 8.518
176 H3* T 18 H3' T 4 4.638 -11.184 11.356
177 1H2* T 18 1H2' T 4 5.529 -8.412 11.104
178 2H2* T 18 2H2' T 4 4.011 -9.085 11.761
179 H1* T 18 H1' T 4 4.680 -8.074 8.993
180 H3 T 18 H3 T 4 1.600 -4.784 9.999
181 1H5M T 18 1H5M T 4 -0.445 -9.589 11.608
182 2H5M T 18 2H5M T 4 -0.436 -8.262 12.785
183 3H5M T 18 3H5M T 4 -1.483 -8.169 11.362
184 H6 T 18 H6 T 4 1.769 -9.540 10.751
185 1H5* C 19 1H5' C 5 8.435 -8.442 10.828
186 2H5* C 19 2H5' C 5 9.524 -8.759 12.194
187 H4* C 19 H4' C 5 9.193 -6.352 11.795
188 H3* C 19 H3' C 5 8.606 -7.622 14.386
189 1H2* C 19 1H2' C 5 7.544 -5.047 14.859
190 2H2* C 19 2H2' C 5 6.617 -6.555 14.631
191 H1* C 19 H1' C 5 7.438 -4.474 12.560
192 1H4 C 19 1H4 C 5 0.696 -4.875 12.995
193 2H4 C 19 2H4 C 5 1.184 -3.195 13.080
194 H5 C 19 H5 C 5 2.467 -6.701 13.083
195 H6 C 19 H6 C 5 4.854 -7.104 13.001
196 1H5* T 20 1H5' T 6 9.825 -3.185 14.387
197 2H5* T 20 2H5' T 6 10.822 -2.749 15.789
198 H4* T 20 H4' T 6 9.019 -1.110 15.347
199 H3* T 20 H3' T 6 9.292 -2.491 17.947
200 1H2* T 20 1H2' T 6 6.844 -1.118 18.327
201 2H2* T 20 2H2' T 6 7.078 -2.881 18.214
202 H1* T 20 H1' T 6 6.333 -0.901 16.021
203 H3 T 20 H3 T 6 2.061 -2.619 16.033
204 1H5M T 20 1H5M T 6 5.552 -6.721 16.885
205 2H5M T 20 2H5M T 6 3.896 -6.761 17.526
206 3H5M T 20 3H5M T 6 4.176 -6.983 15.791
207 H6 T 20 H6 T 6 6.411 -4.553 16.678
208 H3T T 20 3HO' T 6 9.006 -0.322 18.634
No H/Q in entry = 208