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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | position | program | type |
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11645 |
1rrr ![]() ![]() |
cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H5* G 1 H5' G 1 8.209 -9.407 4.880 2 2H5* G 1 2H5' G 1 7.405 -9.085 2.769 3 H4* G 1 H4' G 1 9.293 -7.609 2.047 4 H3* G 1 H3' G 1 7.930 -5.630 3.915 5 1H2* G 1 H2' G 1 8.767 -3.904 2.392 6 2HO* G 1 2HO' G 1 10.789 -5.125 2.014 7 H1* G 1 H1' G 1 7.965 -5.255 0.161 8 H8 G 1 H8 G 1 5.108 -6.076 2.380 9 H1 G 1 H1 G 1 5.037 0.013 0.318 10 1H2 G 1 1H2 G 1 8.434 -0.576 -0.401 11 2H2 G 1 2H2 G 1 7.122 0.581 -0.401 12 1H5* A 2 1H5' A 2 11.592 -3.587 2.971 13 2H5* A 2 2H5' A 2 12.282 -2.971 4.483 14 H4* A 2 H4' A 2 11.823 -1.175 2.774 15 H3* A 2 H3' A 2 10.343 -1.117 5.423 16 1H2* A 2 H2' A 2 9.426 0.981 4.766 17 2HO* A 2 2HO' A 2 11.417 1.878 4.003 18 H1* A 2 H1' A 2 9.243 0.329 2.037 19 H8 A 2 H8 A 2 7.524 -2.463 3.838 20 1H6 A 2 1H6 A 2 2.492 1.132 3.490 21 2H6 A 2 2H6 A 2 3.099 -0.480 3.815 22 H2 A 2 H2 A 2 6.065 3.674 2.597 23 1H5* A 3 1H5' A 3 11.783 3.224 7.831 24 2H5* A 3 2H5' A 3 10.399 2.110 7.909 25 H4* A 3 H4' A 3 10.605 4.574 6.103 26 H3* A 3 H3' A 3 9.013 3.777 8.542 27 1H2* A 3 H2' A 3 7.209 5.167 7.732 28 2HO* A 3 2HO' A 3 9.213 6.313 6.067 29 H1* A 3 H1' A 3 7.823 4.651 4.989 30 H8 A 3 H8 A 3 7.302 1.292 6.367 31 1H6 A 3 1H6 A 3 1.207 2.363 6.045 32 2H6 A 3 2H6 A 3 2.450 1.170 6.367 33 H2 A 3 H2 A 3 3.332 6.241 5.346 34 1H5* G 4 1H5' G 4 8.420 8.191 8.249 35 2H5* G 4 2H5' G 4 8.396 8.806 9.905 36 H4* G 4 H4' G 4 6.344 9.382 8.586 37 H3* G 4 H3' G 4 5.946 7.576 11.001 38 1H2* G 4 H2' G 4 3.624 7.927 10.674 39 2HO* G 4 2HO' G 4 2.826 9.601 9.419 40 H1* G 4 H1' G 4 3.902 8.132 7.816 41 H8 G 4 H8 G 4 5.256 4.855 9.070 42 H1 G 4 H1 G 4 -1.138 4.922 8.574 43 1H2 G 4 1H2 G 4 -0.714 8.415 8.333 44 2H2 G 4 2H2 G 4 -1.847 7.086 8.394 45 1H5* A 5 1H5' A 5 3.061 10.162 14.335 46 2H5* A 5 2H5' A 5 3.112 8.529 13.627 47 H4* A 5 H4' A 5 1.330 10.803 12.626 48 H3* A 5 H3' A 5 0.802 8.336 14.321 49 1H2* A 5 H2' A 5 -1.449 8.384 13.371 50 2HO* A 5 2HO' A 5 -1.456 10.785 13.344 51 H1* A 5 H1' A 5 -0.515 8.713 10.820 52 H8 A 5 H8 A 5 2.216 6.555 12.038 53 1H6 A 5 1H6 A 5 -1.613 1.730 11.638 54 2H6 A 5 2H6 A 5 0.046 2.259 11.828 55 H2 A 5 H2 A 5 -4.087 5.463 11.396 56 1H5* G 6 1H5' G 6 -2.804 10.629 14.762 57 2H5* G 6 2H5' G 6 -3.252 10.650 16.476 58 H4* G 6 H4' G 6 -5.041 9.718 14.993 59 H3* G 6 H3' G 6 -3.785 7.851 17.037 60 1H2* G 6 H2' G 6 -5.539 6.297 16.456 61 2HO* G 6 2HO' G 6 -7.229 7.848 16.327 62 H1* G 6 H1' G 6 -5.337 6.791 13.732 63 H8 G 6 H8 G 6 -1.779 6.634 14.971 64 H1 G 6 H1 G 6 -4.564 0.880 14.259 65 1H2 G 6 1H2 G 6 -7.546 2.715 14.203 66 2H2 G 6 2H2 G 6 -6.803 1.131 14.177 67 1H5* A 7 1H5' A 7 -7.469 6.613 20.351 68 2H5* A 7 2H5' A 7 -6.091 5.774 19.606 69 H4* A 7 H4' A 7 -8.975 5.686 18.601 70 H3* A 7 H3' A 7 -7.229 3.828 20.232 71 1H2* A 7 H2' A 7 -8.255 1.938 19.144 72 2HO* A 7 2HO' A 7 -10.000 2.242 17.736 73 H1* A 7 H1' A 7 -8.042 2.950 16.635 74 H8 A 7 H8 A 7 -4.932 4.431 17.905 75 1H6 A 7 1H6 A 7 -2.277 -1.060 16.941 76 2H6 A 7 2H6 A 7 -2.019 0.648 17.228 77 H2 A 7 H2 A 7 -6.700 -1.694 17.005 78 1H5* A 8 1H5' A 8 -11.057 1.980 20.492 79 2H5* A 8 2H5' A 8 -11.389 1.517 22.175 80 H4* A 8 H4' A 8 -11.386 -0.450 20.635 81 H3* A 8 H3' A 8 -9.167 -0.313 22.712 82 1H2* A 8 H2' A 8 -8.530 -2.512 22.009 83 2HO* A 8 2HO' A 8 -9.837 -3.710 20.614 84 H1* A 8 H1' A 8 -8.859 -1.979 19.302 85 H8 A 8 H8 A 8 -7.188 1.032 20.967 86 1H6 A 8 1H6 A 8 -1.880 -1.950 19.864 87 2H6 A 8 2H6 A 8 -2.610 -0.447 20.392 88 H2 A 8 H2 A 8 -5.259 -4.800 19.132 89 1H5* G 9 1H5' G 9 -9.516 -4.231 25.835 90 2H5* G 9 2H5' G 9 -8.240 -3.245 25.089 91 H4* G 9 H4' G 9 -9.258 -5.919 24.012 92 H3* G 9 H3' G 9 -6.778 -5.052 25.535 93 1H2* G 9 H2' G 9 -5.578 -6.805 24.350 94 2HO* G 9 2HO' G 9 -7.432 -8.274 24.396 95 H1* G 9 H1' G 9 -6.567 -6.070 21.914 96 H8 G 9 H8 G 9 -6.463 -2.689 23.402 97 H1 G 9 H1 G 9 -0.560 -4.927 22.217 98 1H2 G 9 1H2 G 9 -2.115 -8.065 22.173 99 2H2 G 9 2H2 G 9 -0.608 -7.176 22.104 100 1H5* C 10 1H5' C 10 -6.374 -9.240 25.841 101 2H5* C 10 2H5' C 10 -6.041 -9.665 27.532 102 H4* C 10 H4' C 10 -4.226 -10.408 26.010 103 H3* C 10 H3' C 10 -3.491 -8.198 27.986 104 1H2* C 10 H2' C 10 -1.228 -8.528 27.273 105 2HO* C 10 2HO' C 10 -1.651 -10.894 27.194 106 H1* C 10 H1' C 10 -1.921 -8.779 24.562 107 1H4 C 10 1H4 C 10 -1.607 -2.260 25.891 108 2H4 C 10 2H4 C 10 0.019 -2.748 25.464 109 H5 C 10 H5 C 10 -3.456 -3.889 26.156 110 H6 C 10 H6 C 10 -4.046 -6.200 26.006 111 H3T C 10 3HO' C 10 -2.586 -10.058 29.038 112 1H5* G 1 H5' G 1 9.134 -1.333 23.994 113 2H5* G 1 2H5' G 1 11.296 -2.901 23.031 114 H4* G 1 H4' G 1 10.283 -4.682 24.438 115 H3* G 1 H3' G 1 8.445 -3.539 22.299 116 1H2* G 1 H2' G 1 6.973 -5.360 22.855 117 2HO* G 1 2HO' G 1 8.600 -6.975 23.020 118 H1* G 1 H1' G 1 7.448 -5.146 25.597 119 H8 G 1 H8 G 1 6.910 -1.660 24.201 120 H1 G 1 H1 G 1 1.486 -5.005 25.050 121 1H2 G 1 1H2 G 1 3.644 -7.757 25.356 122 2H2 G 1 2H2 G 1 1.988 -7.196 25.316 123 1H5* C 2 1H5' C 2 7.373 -7.265 19.005 124 2H5* C 2 2H5' C 2 6.519 -5.878 19.712 125 H4* C 2 H4' C 2 6.428 -8.754 20.740 126 H3* C 2 H3' C 2 4.513 -6.985 19.188 127 1H2* C 2 H2' C 2 2.690 -8.174 20.264 128 2HO* C 2 2HO' C 2 3.865 -10.227 20.273 129 H1* C 2 H1' C 2 3.758 -7.879 22.761 130 1H4 C 2 1H4 C 2 1.839 -1.699 21.305 131 2H4 C 2 2H4 C 2 0.350 -2.551 21.653 132 H5 C 2 H5 C 2 4.027 -2.831 21.210 133 H6 C 2 H6 C 2 5.142 -4.932 21.375 134 1H5* U 3 1H5' U 3 2.609 -10.765 18.794 135 2H5* U 3 2H5' U 3 2.168 -11.014 17.093 136 H4* U 3 H4' U 3 0.211 -11.102 18.639 137 H3* U 3 H3' U 3 0.265 -8.802 16.647 138 1H2* U 3 H2' U 3 -2.026 -8.433 17.343 139 2HO* U 3 2HO' U 3 -2.463 -10.760 17.536 140 H1* U 3 H1' U 3 -1.426 -8.748 20.024 141 H3 U 3 H3 U 3 -2.499 -4.348 19.228 142 H5 U 3 H5 U 3 1.645 -4.658 18.559 143 H6 U 3 H6 U 3 1.437 -7.039 18.637 144 1H5* U 4 1H5' U 4 -3.622 -10.826 15.974 145 2H5* U 4 2H5' U 4 -3.991 -10.700 14.246 146 H4* U 4 H4' U 4 -5.674 -9.596 15.788 147 H3* U 4 H3' U 4 -4.210 -7.850 13.779 148 1H2* U 4 H2' U 4 -5.793 -6.139 14.415 149 2HO* U 4 2HO' U 4 -7.526 -6.603 15.762 150 H1* U 4 H1' U 4 -5.591 -6.734 17.129 151 H3 U 4 H3 U 4 -3.879 -2.562 16.449 152 H5 U 4 H5 U 4 -0.723 -5.202 15.539 153 H6 U 4 H6 U 4 -2.283 -7.016 15.626 154 1H5* C 5 1H5' C 5 -8.610 -7.430 13.370 155 2H5* C 5 2H5' C 5 -9.031 -7.103 11.684 156 H4* C 5 H4' C 5 -9.812 -5.342 13.333 157 H3* C 5 H3' C 5 -7.870 -4.525 11.144 158 1H2* C 5 H2' C 5 -8.307 -2.261 11.836 159 2HO* C 5 2HO' C 5 -10.578 -2.502 12.091 160 H1* C 5 H1' C 5 -8.363 -2.935 14.571 161 1H4 C 5 1H4 C 5 -1.973 -1.813 13.300 162 2H4 C 5 2H4 C 5 -2.627 -0.289 13.851 163 H5 C 5 H5 C 5 -3.391 -3.761 12.760 164 H6 C 5 H6 C 5 -5.628 -4.617 12.810 165 1H5* U 6 1H5' U 6 -10.303 -1.223 8.117 166 2H5* U 6 2H5' U 6 -8.656 -1.426 8.748 167 H4* U 6 H4' U 6 -10.832 0.348 9.955 168 H3* U 6 H3' U 6 -8.329 0.851 8.315 169 1H2* U 6 H2' U 6 -8.083 2.951 9.487 170 2HO* U 6 2HO' U 6 -10.398 3.339 9.598 171 H1* U 6 H1' U 6 -8.440 1.821 11.958 172 H3 U 6 H3 U 6 -3.927 2.593 11.245 173 H5 U 6 H5 U 6 -4.660 -1.455 10.342 174 H6 U 6 H6 U 6 -6.997 -1.003 10.385 175 1H5* C 7 1H5' C 7 -10.106 4.672 8.078 176 2H5* C 7 2H5' C 7 -10.052 5.238 6.396 177 H4* C 7 H4' C 7 -8.794 6.725 7.964 178 H3* C 7 H3' C 7 -7.133 5.226 5.902 179 1H2* C 7 H2' C 7 -5.314 6.653 6.608 180 2HO* C 7 2HO' C 7 -5.689 8.320 8.099 181 H1* C 7 H1' C 7 -5.945 6.347 9.308 182 1H4 C 7 1H4 C 7 -2.415 0.945 7.971 183 2H4 C 7 2H4 C 7 -1.266 2.226 8.303 184 H5 C 7 H5 C 7 -4.846 1.412 7.657 185 H6 C 7 H6 C 7 -6.526 3.119 7.763 186 1H5* U 8 1H5' U 8 -6.026 9.408 5.574 187 2H5* U 8 2H5' U 8 -5.941 9.828 3.857 188 H4* U 8 H4' U 8 -3.817 10.330 5.056 189 H3* U 8 H3' U 8 -3.717 8.128 2.958 190 1H2* U 8 H2' U 8 -1.348 8.202 3.204 191 2HO* U 8 2HO' U 8 -1.159 10.496 3.205 192 H1* U 8 H1' U 8 -1.485 8.699 5.992 193 H3 U 8 H3 U 8 0.880 4.815 5.545 194 H5 U 8 H5 U 8 -3.164 3.695 5.176 195 H6 U 8 H6 U 8 -3.750 6.016 5.037 196 1H5* U 9 1H5' U 9 -0.833 9.481 -0.836 197 2H5* U 9 2H5' U 9 -1.116 8.069 0.207 198 H4* U 9 H4' U 9 1.149 10.089 0.566 199 H3* U 9 H3' U 9 0.993 7.298 -0.617 200 1H2* U 9 H2' U 9 3.288 7.007 0.106 201 2HO* U 9 2HO' U 9 4.390 8.736 1.084 202 H1* U 9 H1' U 9 2.780 8.003 2.627 203 H3 U 9 H3 U 9 3.257 3.395 2.733 204 H5 U 9 H5 U 9 -0.863 4.165 2.334 205 H6 U 9 H6 U 9 -0.354 6.456 1.889 206 1H5* C 10 1H5' C 10 4.780 8.710 -1.888 207 2H5* C 10 2H5' C 10 5.028 8.344 -3.609 208 H4* C 10 H4' C 10 6.788 7.325 -2.181 209 H3* C 10 H3' C 10 4.892 5.365 -3.559 210 1H2* C 10 H2' C 10 6.356 3.639 -2.785 211 2HO* C 10 2HO' C 10 8.222 5.077 -3.284 212 H1* C 10 H1' C 10 6.730 4.830 -0.258 213 1H4 C 10 1H4 C 10 1.074 1.378 0.195 214 2H4 C 10 2H4 C 10 2.362 0.263 0.596 215 H5 C 10 H5 C 10 1.518 3.644 -0.724 216 H6 C 10 H6 C 10 3.237 5.218 -1.263 217 H3T C 10 3HO' C 10 6.754 5.231 -4.939 No H/Q in entry = 217 Start of MODEL 2 1 1H5* G 1 H5' G 1 5.413 -9.067 2.558 2 2H5* G 1 2H5' G 1 7.702 -9.071 2.551 3 H4* G 1 H4' G 1 8.816 -7.705 0.795 4 H3* G 1 H3' G 1 7.205 -6.145 2.850 5 1H2* G 1 H2' G 1 8.245 -4.180 1.867 6 2HO* G 1 2HO' G 1 9.854 -4.396 0.316 7 H1* G 1 H1' G 1 7.834 -5.023 -0.704 8 H8 G 1 H8 G 1 4.637 -6.019 0.970 9 H1 G 1 H1 G 1 5.130 0.303 -0.105 10 1H2 G 1 1H2 G 1 8.544 -0.418 -0.580 11 2H2 G 1 2H2 G 1 7.307 0.817 -0.529 12 1H5* A 2 1H5' A 2 11.030 -4.167 2.855 13 2H5* A 2 2H5' A 2 11.467 -3.814 4.538 14 H4* A 2 H4' A 2 11.319 -1.751 3.123 15 H3* A 2 H3' A 2 9.277 -2.069 5.336 16 1H2* A 2 H2' A 2 8.652 0.225 4.862 17 2HO* A 2 2HO' A 2 9.914 1.528 3.559 18 H1* A 2 H1' A 2 8.967 -0.087 2.088 19 H8 A 2 H8 A 2 6.829 -2.948 3.325 20 1H6 A 2 1H6 A 2 2.115 1.072 3.124 21 2H6 A 2 2H6 A 2 2.572 -0.609 3.327 22 H2 A 2 H2 A 2 5.917 3.375 2.627 23 1H5* A 3 1H5' A 3 11.360 1.925 5.805 24 2H5* A 3 2H5' A 3 11.430 2.276 7.536 25 H4* A 3 H4' A 3 10.316 4.069 6.174 26 H3* A 3 H3' A 3 8.608 2.613 8.204 27 1H2* A 3 H2' A 3 7.021 4.463 7.807 28 2HO* A 3 2HO' A 3 8.673 6.099 7.731 29 H1* A 3 H1' A 3 7.558 4.465 5.044 30 H8 A 3 H8 A 3 6.903 0.950 6.324 31 1H6 A 3 1H6 A 3 0.884 2.283 5.825 32 2H6 A 3 2H6 A 3 2.070 1.024 6.102 33 H2 A 3 H2 A 3 3.190 6.092 5.327 34 1H5* G 4 1H5' G 4 8.806 7.205 9.274 35 2H5* G 4 2H5' G 4 8.440 7.277 10.999 36 H4* G 4 H4' G 4 6.970 8.676 9.470 37 H3* G 4 H3' G 4 5.635 6.594 11.237 38 1H2* G 4 H2' G 4 3.580 7.791 10.617 39 2HO* G 4 2HO' G 4 4.663 9.899 10.666 40 H1* G 4 H1' G 4 4.315 7.904 7.943 41 H8 G 4 H8 G 4 5.316 4.516 9.302 42 H1 G 4 H1 G 4 -1.004 5.024 8.342 43 1H2 G 4 1H2 G 4 -0.347 8.479 8.258 44 2H2 G 4 2H2 G 4 -1.565 7.222 8.242 45 1H5* A 5 1H5' A 5 3.770 10.518 12.285 46 2H5* A 5 2H5' A 5 3.434 10.470 14.022 47 H4* A 5 H4' A 5 1.408 10.879 12.609 48 H3* A 5 H3' A 5 1.454 8.300 14.219 49 1H2* A 5 H2' A 5 -0.903 8.170 13.636 50 2HO* A 5 2HO' A 5 -1.910 9.856 12.547 51 H1* A 5 H1' A 5 -0.428 8.807 10.986 52 H8 A 5 H8 A 5 2.405 6.545 12.118 53 1H6 A 5 1H6 A 5 -1.496 1.812 11.348 54 2H6 A 5 2H6 A 5 0.170 2.294 11.595 55 H2 A 5 H2 A 5 -3.887 5.602 11.220 56 1H5* G 6 1H5' G 6 -2.128 10.536 15.300 57 2H5* G 6 2H5' G 6 -2.496 10.305 17.018 58 H4* G 6 H4' G 6 -4.351 9.629 15.460 59 H3* G 6 H3' G 6 -3.117 7.435 17.162 60 1H2* G 6 H2' G 6 -5.023 6.107 16.421 61 2HO* G 6 2HO' G 6 -6.642 7.046 15.170 62 H1* G 6 H1' G 6 -4.721 6.906 13.792 63 H8 G 6 H8 G 6 -1.194 6.405 15.071 64 H1 G 6 H1 G 6 -4.369 0.909 14.061 65 1H2 G 6 1H2 G 6 -7.214 2.956 14.167 66 2H2 G 6 2H2 G 6 -6.592 1.324 14.075 67 1H5* A 7 1H5' A 7 -7.446 7.515 17.810 68 2H5* A 7 2H5' A 7 -7.805 7.189 19.513 69 H4* A 7 H4' A 7 -8.951 5.638 17.912 70 H3* A 7 H3' A 7 -6.960 4.421 19.861 71 1H2* A 7 H2' A 7 -7.882 2.280 19.114 72 2HO* A 7 2HO' A 7 -10.079 3.201 18.936 73 H1* A 7 H1' A 7 -7.781 2.969 16.476 74 H8 A 7 H8 A 7 -4.652 4.494 17.946 75 1H6 A 7 1H6 A 7 -2.033 -0.991 16.846 76 2H6 A 7 2H6 A 7 -1.759 0.702 17.200 77 H2 A 7 H2 A 7 -6.466 -1.559 16.738 78 1H5* A 8 1H5' A 8 -10.891 2.328 20.442 79 2H5* A 8 2H5' A 8 -11.011 1.919 22.160 80 H4* A 8 H4' A 8 -11.103 -0.070 20.603 81 H3* A 8 H3' A 8 -8.823 0.107 22.603 82 1H2* A 8 H2' A 8 -8.292 -2.149 21.957 83 2HO* A 8 2HO' A 8 -9.680 -3.342 20.652 84 H1* A 8 H1' A 8 -8.691 -1.668 19.241 85 H8 A 8 H8 A 8 -6.847 1.263 20.885 86 1H6 A 8 1H6 A 8 -1.677 -1.914 19.743 87 2H6 A 8 2H6 A 8 -2.358 -0.388 20.272 88 H2 A 8 H2 A 8 -5.166 -4.633 18.986 89 1H5* G 9 1H5' G 9 -9.541 -4.045 25.692 90 2H5* G 9 2H5' G 9 -8.137 -3.150 25.068 91 H4* G 9 H4' G 9 -9.403 -5.599 23.746 92 H3* G 9 H3' G 9 -6.876 -5.101 25.351 93 1H2* G 9 H2' G 9 -5.777 -6.775 23.991 94 2HO* G 9 2HO' G 9 -7.671 -8.157 23.900 95 H1* G 9 H1' G 9 -6.724 -5.779 21.628 96 H8 G 9 H8 G 9 -6.393 -2.533 23.346 97 H1 G 9 H1 G 9 -0.656 -5.038 21.936 98 1H2 G 9 1H2 G 9 -2.394 -8.085 21.796 99 2H2 G 9 2H2 G 9 -0.837 -7.285 21.763 100 1H5* C 10 1H5' C 10 -6.652 -9.247 25.377 101 2H5* C 10 2H5' C 10 -6.384 -9.805 27.043 102 H4* C 10 H4' C 10 -4.499 -10.437 25.575 103 H3* C 10 H3' C 10 -3.854 -8.306 27.667 104 1H2* C 10 H2' C 10 -1.569 -8.544 26.997 105 2HO* C 10 2HO' C 10 -1.845 -10.896 26.819 106 H1* C 10 H1' C 10 -2.179 -8.686 24.264 107 1H4 C 10 1H4 C 10 -2.152 -2.212 25.807 108 2H4 C 10 2H4 C 10 -0.510 -2.624 25.358 109 H5 C 10 H5 C 10 -3.928 -3.932 26.051 110 H6 C 10 H6 C 10 -4.419 -6.258 25.817 111 H3T C 10 3HO' C 10 -3.401 -11.118 27.480 112 1H5* G 1 H5' G 1 9.223 -0.581 22.730 113 2H5* G 1 2H5' G 1 10.440 -2.513 22.888 114 H4* G 1 H4' G 1 9.863 -4.053 24.746 115 H3* G 1 H3' G 1 7.703 -3.656 22.641 116 1H2* G 1 H2' G 1 6.561 -5.502 23.745 117 2HO* G 1 2HO' G 1 8.610 -6.624 24.205 118 H1* G 1 H1' G 1 6.960 -4.469 26.254 119 H8 G 1 H8 G 1 6.365 -1.296 24.441 120 H1 G 1 H1 G 1 1.040 -4.844 24.990 121 1H2 G 1 1H2 G 1 3.261 -7.461 25.706 122 2H2 G 1 2H2 G 1 1.596 -6.982 25.453 123 1H5* C 2 1H5' C 2 7.815 -7.895 22.887 124 2H5* C 2 2H5' C 2 7.904 -8.534 21.235 125 H4* C 2 H4' C 2 5.904 -9.364 22.476 126 H3* C 2 H3' C 2 5.408 -7.562 20.078 127 1H2* C 2 H2' C 2 3.097 -8.096 20.312 128 2HO* C 2 2HO' C 2 2.398 -9.758 21.644 129 H1* C 2 H1' C 2 3.167 -8.045 23.118 130 1H4 C 2 1H4 C 2 1.960 -1.811 21.225 131 2H4 C 2 2H4 C 2 0.406 -2.604 21.398 132 H5 C 2 H5 C 2 4.104 -3.061 21.443 133 H6 C 2 H6 C 2 5.066 -5.211 21.888 134 1H5* U 3 1H5' U 3 2.832 -10.330 16.666 135 2H5* U 3 2H5' U 3 2.794 -8.661 17.278 136 H4* U 3 H4' U 3 1.011 -10.933 18.280 137 H3* U 3 H3' U 3 0.619 -8.640 16.334 138 1H2* U 3 H2' U 3 -1.658 -8.483 17.066 139 2HO* U 3 2HO' U 3 -2.046 -10.738 17.206 140 H1* U 3 H1' U 3 -1.058 -8.741 19.742 141 H3 U 3 H3 U 3 -2.380 -4.394 18.880 142 H5 U 3 H5 U 3 1.817 -4.468 18.555 143 H6 U 3 H6 U 3 1.751 -6.852 18.663 144 1H5* U 4 1H5' U 4 -3.305 -9.983 13.229 145 2H5* U 4 2H5' U 4 -2.508 -8.463 13.678 146 H4* U 4 H4' U 4 -4.911 -9.743 15.053 147 H3* U 4 H3' U 4 -4.411 -7.253 13.392 148 1H2* U 4 H2' U 4 -6.127 -6.124 14.648 149 2HO* U 4 2HO' U 4 -7.452 -8.073 14.845 150 H1* U 4 H1' U 4 -5.133 -6.889 17.073 151 H3 U 4 H3 U 4 -3.808 -2.554 16.271 152 H5 U 4 H5 U 4 -0.565 -5.047 15.279 153 H6 U 4 H6 U 4 -2.025 -6.924 15.391 154 1H5* C 5 1H5' C 5 -8.596 -7.119 13.479 155 2H5* C 5 2H5' C 5 -9.198 -6.845 11.832 156 H4* C 5 H4' C 5 -9.855 -5.025 13.403 157 H3* C 5 H3' C 5 -7.902 -4.255 11.199 158 1H2* C 5 H2' C 5 -8.285 -1.982 11.893 159 2HO* C 5 2HO' C 5 -10.550 -2.174 12.233 160 H1* C 5 H1' C 5 -8.209 -2.626 14.609 161 1H4 C 5 1H4 C 5 -1.855 -1.948 12.907 162 2H4 C 5 2H4 C 5 -2.404 -0.354 13.372 163 H5 C 5 H5 C 5 -3.398 -3.866 12.640 164 H6 C 5 H6 C 5 -5.668 -4.588 12.888 165 1H5* U 6 1H5' U 6 -10.519 -0.762 8.337 166 2H5* U 6 2H5' U 6 -8.813 -0.996 8.776 167 H4* U 6 H4' U 6 -10.835 0.714 10.299 168 H3* U 6 H3' U 6 -8.515 1.302 8.435 169 1H2* U 6 H2' U 6 -8.084 3.308 9.716 170 2HO* U 6 2HO' U 6 -10.408 3.662 10.121 171 H1* U 6 H1' U 6 -8.205 2.025 12.128 172 H3 U 6 H3 U 6 -3.770 2.725 11.059 173 H5 U 6 H5 U 6 -4.689 -1.276 10.122 174 H6 U 6 H6 U 6 -7.004 -0.757 10.342 175 1H5* C 7 1H5' C 7 -10.004 5.182 8.894 176 2H5* C 7 2H5' C 7 -10.232 5.914 7.295 177 H4* C 7 H4' C 7 -8.612 7.183 8.747 178 H3* C 7 H3' C 7 -7.606 5.907 6.181 179 1H2* C 7 H2' C 7 -5.513 6.931 6.565 180 2HO* C 7 2HO' C 7 -5.256 8.598 8.059 181 H1* C 7 H1' C 7 -5.644 6.674 9.387 182 1H4 C 7 1H4 C 7 -2.540 1.148 7.727 183 2H4 C 7 2H4 C 7 -1.299 2.362 7.957 184 H5 C 7 H5 C 7 -4.952 1.730 7.608 185 H6 C 7 H6 C 7 -6.539 3.508 7.872 186 1H5* U 8 1H5' U 8 -5.900 9.123 3.006 187 2H5* U 8 2H5' U 8 -5.504 7.553 3.737 188 H4* U 8 H4' U 8 -4.221 10.208 4.548 189 H3* U 8 H3' U 8 -3.402 7.969 2.672 190 1H2* U 8 H2' U 8 -1.115 8.408 3.274 191 2HO* U 8 2HO' U 8 -1.294 10.697 3.292 192 H1* U 8 H1' U 8 -1.669 8.670 5.974 193 H3 U 8 H3 U 8 0.690 4.772 5.290 194 H5 U 8 H5 U 8 -3.376 3.751 4.886 195 H6 U 8 H6 U 8 -3.924 6.077 4.926 196 1H5* U 9 1H5' U 9 -0.190 9.850 -0.776 197 2H5* U 9 2H5' U 9 -0.455 8.275 -0.001 198 H4* U 9 H4' U 9 1.532 10.413 0.901 199 H3* U 9 H3' U 9 1.733 7.762 -0.558 200 1H2* U 9 H2' U 9 3.876 7.407 0.492 201 2HO* U 9 2HO' U 9 4.485 9.664 0.396 202 H1* U 9 H1' U 9 2.962 8.026 2.998 203 H3 U 9 H3 U 9 3.221 3.424 2.545 204 H5 U 9 H5 U 9 -0.802 4.522 1.992 205 H6 U 9 H6 U 9 -0.121 6.798 1.818 206 1H5* C 10 1H5' C 10 5.619 9.193 -1.287 207 2H5* C 10 2H5' C 10 5.995 9.011 -3.014 208 H4* C 10 H4' C 10 7.549 7.705 -1.581 209 H3* C 10 H3' C 10 5.654 6.054 -3.321 210 1H2* C 10 H2' C 10 6.928 4.151 -2.634 211 2HO* C 10 2HO' C 10 8.938 5.400 -2.833 212 H1* C 10 H1' C 10 7.160 5.039 0.033 213 1H4 C 10 1H4 C 10 1.285 1.965 -0.350 214 2H4 C 10 2H4 C 10 2.465 0.722 0.007 215 H5 C 10 H5 C 10 1.943 4.284 -0.955 216 H6 C 10 H6 C 10 3.796 5.786 -1.168 217 H3T C 10 3HO' C 10 8.389 6.845 -3.551 No H/Q in entry = 217 Start of MODEL 3 1 1H5* G 1 H5' G 1 6.321 -6.987 3.110 2 2H5* G 1 2H5' G 1 8.006 -8.419 2.588 3 H4* G 1 H4' G 1 9.002 -7.176 0.682 4 H3* G 1 H3' G 1 7.670 -5.483 2.827 5 1H2* G 1 H2' G 1 8.605 -3.570 1.671 6 2HO* G 1 2HO' G 1 10.009 -5.492 0.117 7 H1* G 1 H1' G 1 7.883 -4.447 -0.805 8 H8 G 1 H8 G 1 4.901 -5.504 1.164 9 H1 G 1 H1 G 1 5.173 0.841 0.160 10 1H2 G 1 1H2 G 1 8.545 0.211 -0.615 11 2H2 G 1 2H2 G 1 7.292 1.416 -0.426 12 1H5* A 2 1H5' A 2 11.437 -3.593 2.319 13 2H5* A 2 2H5' A 2 12.144 -3.260 3.910 14 H4* A 2 H4' A 2 11.821 -1.194 2.513 15 H3* A 2 H3' A 2 10.244 -1.441 5.098 16 1H2* A 2 H2' A 2 9.503 0.779 4.752 17 2HO* A 2 2HO' A 2 10.519 2.163 3.298 18 H1* A 2 H1' A 2 9.424 0.556 1.924 19 H8 A 2 H8 A 2 7.391 -2.287 3.272 20 1H6 A 2 1H6 A 2 2.705 1.755 3.433 21 2H6 A 2 2H6 A 2 3.166 0.066 3.517 22 H2 A 2 H2 A 2 6.508 4.072 2.940 23 1H5* A 3 1H5' A 3 11.941 2.471 8.094 24 2H5* A 3 2H5' A 3 10.457 1.493 8.027 25 H4* A 3 H4' A 3 10.939 4.089 6.478 26 H3* A 3 H3' A 3 9.268 3.278 8.873 27 1H2* A 3 H2' A 3 7.588 4.807 8.200 28 2HO* A 3 2HO' A 3 9.679 6.038 6.712 29 H1* A 3 H1' A 3 8.205 4.566 5.388 30 H8 A 3 H8 A 3 7.413 1.137 6.491 31 1H6 A 3 1H6 A 3 1.416 2.597 6.105 32 2H6 A 3 2H6 A 3 2.585 1.314 6.337 33 H2 A 3 H2 A 3 3.779 6.399 5.824 34 1H5* G 4 1H5' G 4 8.197 6.718 12.016 35 2H5* G 4 2H5' G 4 7.429 5.396 11.104 36 H4* G 4 H4' G 4 7.156 8.366 10.428 37 H3* G 4 H3' G 4 5.326 6.403 11.856 38 1H2* G 4 H2' G 4 3.500 7.793 11.015 39 2HO* G 4 2HO' G 4 4.710 9.797 11.274 40 H1* G 4 H1' G 4 4.538 7.826 8.469 41 H8 G 4 H8 G 4 5.515 4.405 9.571 42 H1 G 4 H1 G 4 -0.824 4.899 8.652 43 1H2 G 4 1H2 G 4 -0.195 8.363 8.695 44 2H2 G 4 2H2 G 4 -1.402 7.101 8.590 45 1H5* A 5 1H5' A 5 3.600 10.250 12.905 46 2H5* A 5 2H5' A 5 3.124 10.188 14.612 47 H4* A 5 H4' A 5 1.228 10.685 13.063 48 H3* A 5 H3' A 5 1.070 8.060 14.587 49 1H2* A 5 H2' A 5 -1.223 7.988 13.776 50 2HO* A 5 2HO' A 5 -2.076 9.710 12.608 51 H1* A 5 H1' A 5 -0.485 8.615 11.205 52 H8 A 5 H8 A 5 2.301 6.401 12.473 53 1H6 A 5 1H6 A 5 -1.506 1.611 11.557 54 2H6 A 5 2H6 A 5 0.142 2.108 11.887 55 H2 A 5 H2 A 5 -3.929 5.366 11.296 56 1H5* G 6 1H5' G 6 -2.582 10.314 15.310 57 2H5* G 6 2H5' G 6 -3.164 10.052 16.961 58 H4* G 6 H4' G 6 -4.799 9.464 15.124 59 H3* G 6 H3' G 6 -3.942 7.257 17.028 60 1H2* G 6 H2' G 6 -5.779 5.987 16.005 61 2HO* G 6 2HO' G 6 -7.070 8.028 15.749 62 H1* G 6 H1' G 6 -4.981 6.652 13.456 63 H8 G 6 H8 G 6 -1.677 6.234 15.182 64 H1 G 6 H1 G 6 -4.674 0.663 14.057 65 1H2 G 6 1H2 G 6 -7.553 2.653 13.867 66 2H2 G 6 2H2 G 6 -6.895 1.032 13.861 67 1H5* A 7 1H5' A 7 -8.311 7.204 16.990 68 2H5* A 7 2H5' A 7 -8.868 7.088 18.665 69 H4* A 7 H4' A 7 -9.768 5.287 17.169 70 H3* A 7 H3' A 7 -8.007 4.507 19.516 71 1H2* A 7 H2' A 7 -8.550 2.234 19.035 72 2HO* A 7 2HO' A 7 -10.608 3.330 17.399 73 H1* A 7 H1' A 7 -8.515 2.569 16.245 74 H8 A 7 H8 A 7 -5.432 4.221 17.676 75 1H6 A 7 1H6 A 7 -2.722 -1.276 16.873 76 2H6 A 7 2H6 A 7 -2.475 0.438 17.140 77 H2 A 7 H2 A 7 -7.144 -1.914 16.748 78 1H5* A 8 1H5' A 8 -11.022 1.778 22.694 79 2H5* A 8 2H5' A 8 -9.307 1.810 22.223 80 H4* A 8 H4' A 8 -11.462 0.050 20.951 81 H3* A 8 H3' A 8 -9.135 -0.416 22.846 82 1H2* A 8 H2' A 8 -8.817 -2.572 21.848 83 2HO* A 8 2HO' A 8 -10.349 -3.395 20.382 84 H1* A 8 H1' A 8 -9.211 -1.682 19.246 85 H8 A 8 H8 A 8 -7.225 1.077 20.843 86 1H6 A 8 1H6 A 8 -2.200 -2.315 19.635 87 2H6 A 8 2H6 A 8 -2.807 -0.753 20.146 88 H2 A 8 H2 A 8 -5.805 -4.923 19.062 89 1H5* G 9 1H5' G 9 -9.590 -4.110 25.924 90 2H5* G 9 2H5' G 9 -8.315 -3.185 25.097 91 H4* G 9 H4' G 9 -9.453 -5.863 24.156 92 H3* G 9 H3' G 9 -6.919 -5.013 25.590 93 1H2* G 9 H2' G 9 -5.752 -6.782 24.438 94 2HO* G 9 2HO' G 9 -8.329 -7.570 23.526 95 H1* G 9 H1' G 9 -6.825 -6.159 21.988 96 H8 G 9 H8 G 9 -6.636 -2.708 23.244 97 H1 G 9 H1 G 9 -0.778 -5.117 22.188 98 1H2 G 9 1H2 G 9 -2.381 -8.224 22.439 99 2H2 G 9 2H2 G 9 -0.861 -7.370 22.272 100 1H5* C 10 1H5' C 10 -6.535 -9.125 25.968 101 2H5* C 10 2H5' C 10 -6.263 -9.554 27.671 102 H4* C 10 H4' C 10 -4.405 -10.343 26.249 103 H3* C 10 H3' C 10 -3.702 -8.066 28.163 104 1H2* C 10 H2' C 10 -1.430 -8.418 27.519 105 2HO* C 10 2HO' C 10 -1.770 -10.771 27.556 106 H1* C 10 H1' C 10 -2.055 -8.814 24.806 107 1H4 C 10 1H4 C 10 -1.746 -2.228 25.600 108 2H4 C 10 2H4 C 10 -0.126 -2.747 25.188 109 H5 C 10 H5 C 10 -3.580 -3.828 26.062 110 H6 C 10 H6 C 10 -4.168 -6.146 26.124 111 H3T C 10 3HO' C 10 -3.335 -10.896 28.215 112 1H5* G 1 H5' G 1 10.518 -1.868 24.808 113 2H5* G 1 2H5' G 1 9.866 -2.116 22.618 114 H4* G 1 H4' G 1 10.052 -4.673 24.294 115 H3* G 1 H3' G 1 8.343 -3.948 21.886 116 1H2* G 1 H2' G 1 6.724 -5.477 22.765 117 2HO* G 1 2HO' G 1 8.209 -7.155 23.285 118 H1* G 1 H1' G 1 7.295 -4.765 25.455 119 H8 G 1 H8 G 1 6.668 -1.607 23.502 120 H1 G 1 H1 G 1 1.297 -4.811 24.985 121 1H2 G 1 1H2 G 1 3.478 -7.462 25.688 122 2H2 G 1 2H2 G 1 1.816 -6.922 25.581 123 1H5* C 2 1H5' C 2 7.089 -8.135 19.346 124 2H5* C 2 2H5' C 2 6.343 -6.572 19.742 125 H4* C 2 H4' C 2 5.963 -9.172 21.301 126 H3* C 2 H3' C 2 4.243 -7.573 19.378 127 1H2* C 2 H2' C 2 2.312 -8.384 20.583 128 2HO* C 2 2HO' C 2 2.578 -9.869 22.281 129 H1* C 2 H1' C 2 3.422 -7.823 23.052 130 1H4 C 2 1H4 C 2 1.616 -1.876 20.729 131 2H4 C 2 2H4 C 2 0.136 -2.626 21.290 132 H5 C 2 H5 C 2 3.775 -3.097 20.665 133 H6 C 2 H6 C 2 4.844 -5.189 21.109 134 1H5* U 3 1H5' U 3 2.028 -11.158 19.795 135 2H5* U 3 2H5' U 3 1.650 -11.796 18.183 136 H4* U 3 H4' U 3 -0.397 -11.460 19.554 137 H3* U 3 H3' U 3 -0.074 -9.660 17.121 138 1H2* U 3 H2' U 3 -2.316 -8.949 17.521 139 2HO* U 3 2HO' U 3 -3.177 -11.041 17.991 140 H1* U 3 H1' U 3 -2.019 -8.958 20.313 141 H3 U 3 H3 U 3 -2.921 -4.628 19.129 142 H5 U 3 H5 U 3 1.209 -5.126 18.463 143 H6 U 3 H6 U 3 0.929 -7.486 18.764 144 1H5* U 4 1H5' U 4 -3.994 -10.826 13.979 145 2H5* U 4 2H5' U 4 -3.034 -9.380 14.363 146 H4* U 4 H4' U 4 -5.643 -10.186 15.739 147 H3* U 4 H3' U 4 -4.874 -8.157 13.623 148 1H2* U 4 H2' U 4 -6.458 -6.622 14.525 149 2HO* U 4 2HO' U 4 -8.126 -8.164 14.863 150 H1* U 4 H1' U 4 -5.878 -7.178 17.187 151 H3 U 4 H3 U 4 -4.478 -2.908 16.319 152 H5 U 4 H5 U 4 -1.182 -5.418 15.562 153 H6 U 4 H6 U 4 -2.646 -7.305 15.662 154 1H5* C 5 1H5' C 5 -8.741 -6.859 10.788 155 2H5* C 5 2H5' C 5 -7.159 -6.203 11.261 156 H4* C 5 H4' C 5 -9.821 -5.607 12.641 157 H3* C 5 H3' C 5 -7.997 -4.130 10.722 158 1H2* C 5 H2' C 5 -8.533 -2.071 11.794 159 2HO* C 5 2HO' C 5 -10.779 -2.505 12.013 160 H1* C 5 H1' C 5 -8.420 -3.107 14.382 161 1H4 C 5 1H4 C 5 -2.039 -2.109 13.101 162 2H4 C 5 2H4 C 5 -2.661 -0.538 13.548 163 H5 C 5 H5 C 5 -3.497 -4.062 12.709 164 H6 C 5 H6 C 5 -5.751 -4.852 12.757 165 1H5* U 6 1H5' U 6 -10.301 -0.905 7.827 166 2H5* U 6 2H5' U 6 -8.665 -1.162 8.467 167 H4* U 6 H4' U 6 -10.789 0.716 9.606 168 H3* U 6 H3' U 6 -8.194 1.072 8.069 169 1H2* U 6 H2' U 6 -7.904 3.177 9.225 170 2HO* U 6 2HO' U 6 -10.207 3.660 9.247 171 H1* U 6 H1' U 6 -8.389 2.082 11.683 172 H3 U 6 H3 U 6 -3.829 2.597 11.096 173 H5 U 6 H5 U 6 -4.748 -1.416 10.219 174 H6 U 6 H6 U 6 -7.061 -0.840 10.187 175 1H5* C 7 1H5' C 7 -9.746 4.984 7.768 176 2H5* C 7 2H5' C 7 -9.585 5.547 6.093 177 H4* C 7 H4' C 7 -8.359 6.977 7.716 178 H3* C 7 H3' C 7 -6.617 5.419 5.766 179 1H2* C 7 H2' C 7 -4.826 6.865 6.573 180 2HO* C 7 2HO' C 7 -6.292 8.728 6.787 181 H1* C 7 H1' C 7 -5.568 6.484 9.222 182 1H4 C 7 1H4 C 7 -2.277 0.933 7.859 183 2H4 C 7 2H4 C 7 -1.062 2.135 8.241 184 H5 C 7 H5 C 7 -4.660 1.535 7.495 185 H6 C 7 H6 C 7 -6.250 3.319 7.600 186 1H5* U 8 1H5' U 8 -5.536 9.708 5.287 187 2H5* U 8 2H5' U 8 -5.234 9.981 3.564 188 H4* U 8 H4' U 8 -3.305 10.587 5.048 189 H3* U 8 H3' U 8 -2.865 8.334 3.051 190 1H2* U 8 H2' U 8 -0.515 8.591 3.627 191 2HO* U 8 2HO' U 8 -0.678 10.941 3.760 192 H1* U 8 H1' U 8 -1.075 8.833 6.351 193 H3 U 8 H3 U 8 1.184 4.893 5.787 194 H5 U 8 H5 U 8 -2.851 3.991 4.978 195 H6 U 8 H6 U 8 -3.322 6.335 4.946 196 1H5* U 9 1H5' U 9 0.203 11.492 2.126 197 2H5* U 9 2H5' U 9 0.437 11.456 0.371 198 H4* U 9 H4' U 9 2.537 11.026 1.701 199 H3* U 9 H3' U 9 1.517 8.787 -0.087 200 1H2* U 9 H2' U 9 3.630 7.732 0.359 201 2HO* U 9 2HO' U 9 5.293 8.843 1.395 202 H1* U 9 H1' U 9 3.632 8.544 3.066 203 H3 U 9 H3 U 9 3.616 3.962 3.020 204 H5 U 9 H5 U 9 -0.379 5.068 2.279 205 H6 U 9 H6 U 9 0.350 7.329 1.984 206 1H5* C 10 1H5' C 10 5.644 9.784 -1.310 207 2H5* C 10 2H5' C 10 5.794 9.557 -3.062 208 H4* C 10 H4' C 10 7.406 8.160 -1.731 209 H3* C 10 H3' C 10 5.310 6.675 -3.382 210 1H2* C 10 H2' C 10 6.470 4.679 -2.802 211 2HO* C 10 2HO' C 10 8.532 5.879 -3.210 212 H1* C 10 H1' C 10 7.148 5.610 -0.183 213 1H4 C 10 1H4 C 10 1.321 2.372 0.164 214 2H4 C 10 2H4 C 10 2.561 1.216 0.598 215 H5 C 10 H5 C 10 1.860 4.632 -0.710 216 H6 C 10 H6 C 10 3.644 6.152 -1.207 217 H3T C 10 3HO' C 10 6.842 8.014 -4.496 No H/Q in entry = 217 Start of MODEL 4 1 1H5* G 1 H5' G 1 7.202 -10.082 2.110 2 2H5* G 1 2H5' G 1 6.746 -7.979 2.897 3 H4* G 1 H4' G 1 9.355 -7.387 1.409 4 H3* G 1 H3' G 1 7.715 -5.731 3.362 5 1H2* G 1 H2' G 1 8.629 -3.801 2.175 6 2HO* G 1 2HO' G 1 10.170 -4.094 0.564 7 H1* G 1 H1' G 1 8.116 -4.880 -0.278 8 H8 G 1 H8 G 1 5.133 -5.945 1.737 9 H1 G 1 H1 G 1 5.024 0.262 0.057 10 1H2 G 1 1H2 G 1 8.436 -0.244 -0.646 11 2H2 G 1 2H2 G 1 7.111 0.895 -0.593 12 1H5* A 2 1H5' A 2 11.441 -3.608 3.066 13 2H5* A 2 2H5' A 2 11.912 -3.046 4.682 14 H4* A 2 H4' A 2 11.655 -1.181 3.030 15 H3* A 2 H3' A 2 9.689 -1.269 5.328 16 1H2* A 2 H2' A 2 9.038 0.981 4.584 17 2HO* A 2 2HO' A 2 11.325 1.522 4.088 18 H1* A 2 H1' A 2 9.153 0.266 1.883 19 H8 A 2 H8 A 2 7.261 -2.502 3.615 20 1H6 A 2 1H6 A 2 2.349 1.280 3.410 21 2H6 A 2 2H6 A 2 2.901 -0.353 3.733 22 H2 A 2 H2 A 2 5.982 3.670 2.365 23 1H5* A 3 1H5' A 3 11.546 2.881 5.421 24 2H5* A 3 2H5' A 3 11.625 3.334 7.126 25 H4* A 3 H4' A 3 10.321 4.915 5.612 26 H3* A 3 H3' A 3 8.890 3.615 7.942 27 1H2* A 3 H2' A 3 7.126 5.214 7.472 28 2HO* A 3 2HO' A 3 7.456 6.932 6.067 29 H1* A 3 H1' A 3 7.522 5.006 4.657 30 H8 A 3 H8 A 3 7.134 1.604 6.270 31 1H6 A 3 1H6 A 3 1.028 2.585 6.089 32 2H6 A 3 2H6 A 3 2.299 1.410 6.356 33 H2 A 3 H2 A 3 3.088 6.468 5.200 34 1H5* G 4 1H5' G 4 8.628 8.090 8.225 35 2H5* G 4 2H5' G 4 8.554 8.556 9.926 36 H4* G 4 H4' G 4 6.626 9.369 8.465 37 H3* G 4 H3' G 4 6.020 7.621 10.875 38 1H2* G 4 H2' G 4 3.721 8.176 10.487 39 2HO* G 4 2HO' G 4 4.053 10.431 10.146 40 H1* G 4 H1' G 4 4.054 8.222 7.646 41 H8 G 4 H8 G 4 5.305 4.945 9.041 42 H1 G 4 H1 G 4 -1.098 5.245 8.620 43 1H2 G 4 1H2 G 4 -0.560 8.710 8.384 44 2H2 G 4 2H2 G 4 -1.735 7.419 8.488 45 1H5* A 5 1H5' A 5 3.441 10.334 14.242 46 2H5* A 5 2H5' A 5 3.393 8.693 13.556 47 H4* A 5 H4' A 5 1.634 11.022 12.634 48 H3* A 5 H3' A 5 1.202 8.629 14.448 49 1H2* A 5 H2' A 5 -1.069 8.535 13.671 50 2HO* A 5 2HO' A 5 -1.426 10.805 13.709 51 H1* A 5 H1' A 5 -0.419 8.985 11.017 52 H8 A 5 H8 A 5 2.361 6.756 12.052 53 1H6 A 5 1H6 A 5 -1.541 1.990 11.609 54 2H6 A 5 2H6 A 5 0.128 2.495 11.771 55 H2 A 5 H2 A 5 -3.971 5.761 11.528 56 1H5* G 6 1H5' G 6 -2.387 9.480 17.792 57 2H5* G 6 2H5' G 6 -1.676 8.073 16.970 58 H4* G 6 H4' G 6 -4.175 9.589 16.079 59 H3* G 6 H3' G 6 -3.657 6.956 17.488 60 1H2* G 6 H2' G 6 -5.592 6.034 16.370 61 2HO* G 6 2HO' G 6 -6.849 7.373 15.016 62 H1* G 6 H1' G 6 -4.819 6.919 13.909 63 H8 G 6 H8 G 6 -1.413 6.402 15.186 64 H1 G 6 H1 G 6 -4.493 0.853 14.165 65 1H2 G 6 1H2 G 6 -7.380 2.840 14.268 66 2H2 G 6 2H2 G 6 -6.723 1.223 14.142 67 1H5* A 7 1H5' A 7 -7.814 7.181 17.821 68 2H5* A 7 2H5' A 7 -8.294 6.941 19.513 69 H4* A 7 H4' A 7 -9.361 5.283 18.010 70 H3* A 7 H3' A 7 -7.300 4.182 19.959 71 1H2* A 7 H2' A 7 -8.068 2.001 19.274 72 2HO* A 7 2HO' A 7 -9.868 1.774 17.953 73 H1* A 7 H1' A 7 -8.125 2.667 16.589 74 H8 A 7 H8 A 7 -5.005 4.305 17.940 75 1H6 A 7 1H6 A 7 -2.272 -1.155 16.900 76 2H6 A 7 2H6 A 7 -2.023 0.551 17.212 77 H2 A 7 H2 A 7 -6.696 -1.809 16.900 78 1H5* A 8 1H5' A 8 -11.087 1.987 20.491 79 2H5* A 8 2H5' A 8 -11.293 1.594 22.207 80 H4* A 8 H4' A 8 -11.296 -0.425 20.721 81 H3* A 8 H3' A 8 -9.019 -0.174 22.720 82 1H2* A 8 H2' A 8 -8.447 -2.434 22.102 83 2HO* A 8 2HO' A 8 -10.611 -3.227 22.011 84 H1* A 8 H1' A 8 -8.856 -1.996 19.387 85 H8 A 8 H8 A 8 -7.080 0.969 21.081 86 1H6 A 8 1H6 A 8 -1.843 -2.067 19.834 87 2H6 A 8 2H6 A 8 -2.552 -0.557 20.370 88 H2 A 8 H2 A 8 -5.276 -4.862 19.096 89 1H5* G 9 1H5' G 9 -9.403 -4.092 25.956 90 2H5* G 9 2H5' G 9 -8.096 -3.180 25.167 91 H4* G 9 H4' G 9 -9.308 -5.779 24.113 92 H3* G 9 H3' G 9 -6.761 -5.090 25.607 93 1H2* G 9 H2' G 9 -5.643 -6.839 24.373 94 2HO* G 9 2HO' G 9 -8.241 -7.505 23.423 95 H1* G 9 H1' G 9 -6.684 -6.087 21.950 96 H8 G 9 H8 G 9 -6.327 -2.722 23.441 97 H1 G 9 H1 G 9 -0.617 -5.282 21.992 98 1H2 G 9 1H2 G 9 -2.342 -8.330 22.020 99 2H2 G 9 2H2 G 9 -0.791 -7.524 21.904 100 1H5* C 10 1H5' C 10 -6.611 -9.267 25.784 101 2H5* C 10 2H5' C 10 -6.288 -9.793 27.449 102 H4* C 10 H4' C 10 -4.523 -10.572 25.898 103 H3* C 10 H3' C 10 -3.647 -8.446 27.911 104 1H2* C 10 H2' C 10 -1.418 -8.843 27.140 105 2HO* C 10 2HO' C 10 -1.850 -11.178 27.046 106 H1* C 10 H1' C 10 -2.180 -9.033 24.440 107 1H4 C 10 1H4 C 10 -1.570 -2.540 25.783 108 2H4 C 10 2H4 C 10 0.001 -3.076 25.225 109 H5 C 10 H5 C 10 -3.438 -4.112 26.208 110 H6 C 10 H6 C 10 -4.111 -6.403 26.102 111 H3T C 10 3HO' C 10 -3.388 -11.285 27.773 112 1H5* G 1 H5' G 1 10.875 -1.881 23.795 113 2H5* G 1 2H5' G 1 11.536 -4.050 24.103 114 H4* G 1 H4' G 1 10.090 -5.469 25.551 115 H3* G 1 H3' G 1 8.786 -4.487 22.982 116 1H2* G 1 H2' G 1 6.994 -5.978 23.506 117 2HO* G 1 2HO' G 1 8.314 -7.767 24.085 118 H1* G 1 H1' G 1 7.188 -5.521 26.295 119 H8 G 1 H8 G 1 6.979 -2.141 24.699 120 H1 G 1 H1 G 1 1.360 -5.260 24.871 121 1H2 G 1 1H2 G 1 3.349 -8.085 25.483 122 2H2 G 1 2H2 G 1 1.735 -7.464 25.223 123 1H5* C 2 1H5' C 2 7.707 -8.093 19.888 124 2H5* C 2 2H5' C 2 6.976 -6.600 20.515 125 H4* C 2 H4' C 2 6.287 -9.420 21.482 126 H3* C 2 H3' C 2 5.014 -7.511 19.498 127 1H2* C 2 H2' C 2 2.871 -8.395 20.130 128 2HO* C 2 2HO' C 2 3.531 -10.587 20.283 129 H1* C 2 H1' C 2 3.435 -8.363 22.841 130 1H4 C 2 1H4 C 2 1.979 -2.077 21.235 131 2H4 C 2 2H4 C 2 0.431 -2.879 21.384 132 H5 C 2 H5 C 2 4.125 -3.287 21.413 133 H6 C 2 H6 C 2 5.137 -5.429 21.720 134 1H5* U 3 1H5' U 3 2.288 -10.352 16.180 135 2H5* U 3 2H5' U 3 2.200 -8.672 16.749 136 H4* U 3 H4' U 3 0.697 -11.057 17.925 137 H3* U 3 H3' U 3 -0.063 -8.653 16.232 138 1H2* U 3 H2' U 3 -2.211 -8.660 17.322 139 2HO* U 3 2HO' U 3 -2.331 -11.002 17.430 140 H1* U 3 H1' U 3 -1.161 -8.894 19.838 141 H3 U 3 H3 U 3 -2.503 -4.516 19.145 142 H5 U 3 H5 U 3 1.636 -4.681 18.400 143 H6 U 3 H6 U 3 1.508 -7.063 18.405 144 1H5* U 4 1H5' U 4 -3.680 -10.790 15.887 145 2H5* U 4 2H5' U 4 -4.196 -10.758 14.188 146 H4* U 4 H4' U 4 -5.815 -9.626 15.720 147 H3* U 4 H3' U 4 -4.385 -7.834 13.722 148 1H2* U 4 H2' U 4 -5.934 -6.131 14.422 149 2HO* U 4 2HO' U 4 -7.637 -6.606 15.813 150 H1* U 4 H1' U 4 -5.657 -6.761 17.123 151 H3 U 4 H3 U 4 -3.864 -2.627 16.338 152 H5 U 4 H5 U 4 -0.787 -5.356 15.432 153 H6 U 4 H6 U 4 -2.389 -7.130 15.574 154 1H5* C 5 1H5' C 5 -8.740 -7.270 13.350 155 2H5* C 5 2H5' C 5 -9.162 -6.924 11.666 156 H4* C 5 H4' C 5 -9.851 -5.136 13.323 157 H3* C 5 H3' C 5 -7.887 -4.377 11.132 158 1H2* C 5 H2' C 5 -8.236 -2.102 11.856 159 2HO* C 5 2HO' C 5 -10.515 -2.277 12.156 160 H1* C 5 H1' C 5 -8.250 -2.807 14.581 161 1H4 C 5 1H4 C 5 -1.861 -1.970 13.073 162 2H4 C 5 2H4 C 5 -2.439 -0.409 13.608 163 H5 C 5 H5 C 5 -3.376 -3.874 12.634 164 H6 C 5 H6 C 5 -5.642 -4.631 12.771 165 1H5* U 6 1H5' U 6 -10.382 -0.847 8.267 166 2H5* U 6 2H5' U 6 -8.697 -1.079 8.781 167 H4* U 6 H4' U 6 -10.785 0.618 10.227 168 H3* U 6 H3' U 6 -8.443 1.229 8.405 169 1H2* U 6 H2' U 6 -8.029 3.234 9.666 170 2HO* U 6 2HO' U 6 -10.470 2.618 10.992 171 H1* U 6 H1' U 6 -8.267 2.006 12.114 172 H3 U 6 H3 U 6 -3.800 2.815 11.282 173 H5 U 6 H5 U 6 -4.569 -1.197 10.251 174 H6 U 6 H6 U 6 -6.905 -0.734 10.337 175 1H5* C 7 1H5' C 7 -10.076 5.048 8.805 176 2H5* C 7 2H5' C 7 -10.301 5.775 7.202 177 H4* C 7 H4' C 7 -8.772 7.128 8.646 178 H3* C 7 H3' C 7 -7.580 5.801 6.182 179 1H2* C 7 H2' C 7 -5.558 6.947 6.643 180 2HO* C 7 2HO' C 7 -6.530 8.988 7.063 181 H1* C 7 H1' C 7 -5.837 6.753 9.464 182 1H4 C 7 1H4 C 7 -2.517 1.265 8.006 183 2H4 C 7 2H4 C 7 -1.314 2.490 8.343 184 H5 C 7 H5 C 7 -4.916 1.812 7.695 185 H6 C 7 H6 C 7 -6.549 3.561 7.847 186 1H5* U 8 1H5' U 8 -5.975 8.816 2.822 187 2H5* U 8 2H5' U 8 -5.552 7.301 3.649 188 H4* U 8 H4' U 8 -4.332 10.038 4.258 189 H3* U 8 H3' U 8 -3.366 7.593 2.735 190 1H2* U 8 H2' U 8 -1.122 8.284 3.350 191 2HO* U 8 2HO' U 8 -0.820 10.213 4.512 192 H1* U 8 H1' U 8 -1.850 8.702 5.987 193 H3 U 8 H3 U 8 0.648 4.836 5.595 194 H5 U 8 H5 U 8 -3.367 3.671 5.089 195 H6 U 8 H6 U 8 -3.977 5.979 4.961 196 1H5* U 9 1H5' U 9 -0.646 10.663 1.643 197 2H5* U 9 2H5' U 9 -0.419 10.659 -0.116 198 H4* U 9 H4' U 9 1.726 10.447 1.081 199 H3* U 9 H3' U 9 0.837 7.971 -0.451 200 1H2* U 9 H2' U 9 3.055 7.140 -0.056 201 2HO* U 9 2HO' U 9 3.646 9.753 0.901 202 H1* U 9 H1' U 9 3.087 8.049 2.592 203 H3 U 9 H3 U 9 3.160 3.464 2.633 204 H5 U 9 H5 U 9 -0.902 4.509 2.282 205 H6 U 9 H6 U 9 -0.234 6.766 1.838 206 1H5* C 10 1H5' C 10 4.779 9.062 -1.988 207 2H5* C 10 2H5' C 10 4.816 8.772 -3.738 208 H4* C 10 H4' C 10 6.580 7.497 -2.503 209 H3* C 10 H3' C 10 4.407 5.836 -3.864 210 1H2* C 10 H2' C 10 5.725 3.932 -3.309 211 2HO* C 10 2HO' C 10 7.673 5.208 -3.964 212 H1* C 10 H1' C 10 6.576 5.026 -0.810 213 1H4 C 10 1H4 C 10 0.959 1.588 0.242 214 2H4 C 10 2H4 C 10 2.284 0.495 0.583 215 H5 C 10 H5 C 10 1.314 3.821 -0.787 216 H6 C 10 H6 C 10 2.977 5.392 -1.505 217 H3T C 10 3HO' C 10 5.754 7.178 -5.196 No H/Q in entry = 217 Start of MODEL 5 1 1H5* G 1 H5' G 1 6.314 -7.395 3.178 2 2H5* G 1 2H5' G 1 8.816 -8.277 4.182 3 H4* G 1 H4' G 1 9.732 -7.265 2.117 4 H3* G 1 H3' G 1 8.289 -5.363 3.999 5 1H2* G 1 H2' G 1 9.154 -3.585 2.585 6 2HO* G 1 2HO' G 1 10.664 -5.638 1.333 7 H1* G 1 H1' G 1 8.509 -4.854 0.258 8 H8 G 1 H8 G 1 5.514 -5.719 2.277 9 H1 G 1 H1 G 1 5.624 0.436 0.428 10 1H2 G 1 1H2 G 1 9.037 -0.187 -0.181 11 2H2 G 1 2H2 G 1 7.744 0.990 -0.198 12 1H5* A 2 1H5' A 2 11.955 -3.351 3.271 13 2H5* A 2 2H5' A 2 12.615 -2.770 4.811 14 H4* A 2 H4' A 2 12.220 -0.928 3.158 15 H3* A 2 H3' A 2 10.566 -0.914 5.708 16 1H2* A 2 H2' A 2 9.754 1.217 5.033 17 2HO* A 2 2HO' A 2 11.802 2.084 4.425 18 H1* A 2 H1' A 2 9.732 0.592 2.282 19 H8 A 2 H8 A 2 7.856 -2.170 3.988 20 1H6 A 2 1H6 A 2 2.923 1.543 3.572 21 2H6 A 2 2H6 A 2 3.490 -0.085 3.886 22 H2 A 2 H2 A 2 6.576 4.018 2.805 23 1H5* A 3 1H5' A 3 11.804 3.286 8.369 24 2H5* A 3 2H5' A 3 10.410 2.190 8.238 25 H4* A 3 H4' A 3 10.838 4.731 6.585 26 H3* A 3 H3' A 3 8.952 3.859 8.777 27 1H2* A 3 H2' A 3 7.347 5.467 7.843 28 2HO* A 3 2HO' A 3 9.119 7.044 7.444 29 H1* A 3 H1' A 3 8.085 4.816 5.185 30 H8 A 3 H8 A 3 7.538 1.496 6.709 31 1H6 A 3 1H6 A 3 1.447 2.560 6.199 32 2H6 A 3 2H6 A 3 2.677 1.367 6.571 33 H2 A 3 H2 A 3 3.593 6.412 5.457 34 1H5* G 4 1H5' G 4 8.498 8.377 8.682 35 2H5* G 4 2H5' G 4 8.390 8.849 10.380 36 H4* G 4 H4' G 4 6.489 9.674 8.980 37 H3* G 4 H3' G 4 5.808 7.722 11.210 38 1H2* G 4 H2' G 4 3.521 8.322 10.776 39 2HO* G 4 2HO' G 4 3.870 10.591 10.599 40 H1* G 4 H1' G 4 3.939 8.519 7.970 41 H8 G 4 H8 G 4 5.311 5.274 9.308 42 H1 G 4 H1 G 4 -1.065 5.183 8.592 43 1H2 G 4 1H2 G 4 -0.738 8.681 8.451 44 2H2 G 4 2H2 G 4 -1.831 7.316 8.468 45 1H5* A 5 1H5' A 5 2.993 10.279 14.629 46 2H5* A 5 2H5' A 5 2.984 8.662 13.887 47 H4* A 5 H4' A 5 1.327 11.044 12.915 48 H3* A 5 H3' A 5 0.673 8.534 14.498 49 1H2* A 5 H2' A 5 -1.544 8.677 13.504 50 2HO* A 5 2HO' A 5 -1.545 11.053 13.590 51 H1* A 5 H1' A 5 -0.543 9.099 10.976 52 H8 A 5 H8 A 5 2.089 6.817 12.182 53 1H6 A 5 1H6 A 5 -1.836 2.108 11.456 54 2H6 A 5 2H6 A 5 -0.170 2.591 11.699 55 H2 A 5 H2 A 5 -4.220 5.908 11.335 56 1H5* G 6 1H5' G 6 -2.840 10.888 15.090 57 2H5* G 6 2H5' G 6 -3.284 10.822 16.806 58 H4* G 6 H4' G 6 -5.086 9.975 15.289 59 H3* G 6 H3' G 6 -3.812 7.974 17.194 60 1H2* G 6 H2' G 6 -5.562 6.460 16.519 61 2HO* G 6 2HO' G 6 -7.258 8.007 16.525 62 H1* G 6 H1' G 6 -5.386 7.166 13.826 63 H8 G 6 H8 G 6 -1.832 6.863 15.097 64 H1 G 6 H1 G 6 -4.711 1.210 14.065 65 1H2 G 6 1H2 G 6 -7.661 3.131 14.056 66 2H2 G 6 2H2 G 6 -6.967 1.529 13.962 67 1H5* A 7 1H5' A 7 -7.267 6.424 20.508 68 2H5* A 7 2H5' A 7 -5.897 5.694 19.644 69 H4* A 7 H4' A 7 -8.821 5.548 18.770 70 H3* A 7 H3' A 7 -6.948 3.651 20.209 71 1H2* A 7 H2' A 7 -8.051 1.808 19.089 72 2HO* A 7 2HO' A 7 -10.177 2.817 19.209 73 H1* A 7 H1' A 7 -7.926 2.958 16.625 74 H8 A 7 H8 A 7 -4.787 4.391 17.891 75 1H6 A 7 1H6 A 7 -2.103 -1.047 16.755 76 2H6 A 7 2H6 A 7 -1.861 0.658 17.073 77 H2 A 7 H2 A 7 -6.527 -1.717 16.827 78 1H5* A 8 1H5' A 8 -10.842 1.779 20.764 79 2H5* A 8 2H5' A 8 -10.943 1.168 22.426 80 H4* A 8 H4' A 8 -11.162 -0.613 20.677 81 H3* A 8 H3' A 8 -8.731 -0.774 22.498 82 1H2* A 8 H2' A 8 -8.430 -3.001 21.516 83 2HO* A 8 2HO' A 8 -10.769 -3.382 21.381 84 H1* A 8 H1' A 8 -8.743 -2.056 18.965 85 H8 A 8 H8 A 8 -6.953 0.714 20.870 86 1H6 A 8 1H6 A 8 -1.755 -2.344 19.567 87 2H6 A 8 2H6 A 8 -2.450 -0.855 20.178 88 H2 A 8 H2 A 8 -5.217 -5.053 18.666 89 1H5* G 9 1H5' G 9 -10.876 -4.644 22.868 90 2H5* G 9 2H5' G 9 -10.711 -5.195 24.544 91 H4* G 9 H4' G 9 -9.820 -6.800 22.824 92 H3* G 9 H3' G 9 -7.869 -5.635 24.841 93 1H2* G 9 H2' G 9 -6.282 -7.243 23.985 94 2HO* G 9 2HO' G 9 -8.492 -8.356 22.579 95 H1* G 9 H1' G 9 -6.989 -6.808 21.333 96 H8 G 9 H8 G 9 -6.837 -3.438 23.108 97 H1 G 9 H1 G 9 -1.066 -5.841 21.655 98 1H2 G 9 1H2 G 9 -2.789 -8.888 21.387 99 2H2 G 9 2H2 G 9 -1.235 -8.082 21.410 100 1H5* C 10 1H5' C 10 -7.368 -9.942 25.147 101 2H5* C 10 2H5' C 10 -7.158 -10.368 26.856 102 H4* C 10 H4' C 10 -5.207 -11.048 25.470 103 H3* C 10 H3' C 10 -4.682 -8.850 27.524 104 1H2* C 10 H2' C 10 -2.364 -9.106 26.978 105 2HO* C 10 2HO' C 10 -2.635 -11.467 26.902 106 H1* C 10 H1' C 10 -2.855 -9.414 24.218 107 1H4 C 10 1H4 C 10 -2.675 -2.875 25.585 108 2H4 C 10 2H4 C 10 -1.075 -3.323 25.029 109 H5 C 10 H5 C 10 -4.454 -4.562 25.995 110 H6 C 10 H6 C 10 -4.993 -6.889 25.854 111 H3T C 10 3HO' C 10 -4.230 -11.668 27.465 112 1H5* G 1 H5' G 1 9.354 -2.320 26.034 113 2H5* G 1 2H5' G 1 8.504 -2.496 23.906 114 H4* G 1 H4' G 1 9.296 -5.110 25.287 115 H3* G 1 H3' G 1 7.279 -4.503 23.097 116 1H2* G 1 H2' G 1 6.028 -6.410 23.970 117 2HO* G 1 2HO' G 1 8.018 -7.609 24.492 118 H1* G 1 H1' G 1 6.270 -5.540 26.574 119 H8 G 1 H8 G 1 5.910 -2.265 24.869 120 H1 G 1 H1 G 1 0.446 -5.642 24.800 121 1H2 G 1 1H2 G 1 2.514 -8.368 25.571 122 2H2 G 1 2H2 G 1 0.895 -7.818 25.197 123 1H5* C 2 1H5' C 2 7.322 -8.729 22.982 124 2H5* C 2 2H5' C 2 7.501 -9.251 21.297 125 H4* C 2 H4' C 2 5.434 -10.143 22.377 126 H3* C 2 H3' C 2 5.056 -8.191 20.076 127 1H2* C 2 H2' C 2 2.731 -8.779 20.164 128 2HO* C 2 2HO' C 2 3.039 -11.039 20.458 129 H1* C 2 H1' C 2 2.672 -8.846 22.967 130 1H4 C 2 1H4 C 2 1.629 -2.520 21.249 131 2H4 C 2 2H4 C 2 0.056 -3.289 21.339 132 H5 C 2 H5 C 2 3.742 -3.816 21.471 133 H6 C 2 H6 C 2 4.655 -5.997 21.863 134 1H5* U 3 1H5' U 3 2.751 -10.718 16.295 135 2H5* U 3 2H5' U 3 2.720 -9.068 16.955 136 H4* U 3 H4' U 3 0.783 -11.311 17.706 137 H3* U 3 H3' U 3 0.612 -8.853 15.934 138 1H2* U 3 H2' U 3 -1.698 -8.660 16.532 139 2HO* U 3 2HO' U 3 -2.182 -10.901 16.444 140 H1* U 3 H1' U 3 -1.273 -9.188 19.220 141 H3 U 3 H3 U 3 -2.437 -4.741 18.634 142 H5 U 3 H5 U 3 1.762 -4.908 18.368 143 H6 U 3 H6 U 3 1.629 -7.293 18.318 144 1H5* U 4 1H5' U 4 -3.127 -9.726 12.465 145 2H5* U 4 2H5' U 4 -2.307 -8.290 13.108 146 H4* U 4 H4' U 4 -4.854 -9.582 14.182 147 H3* U 4 H3' U 4 -4.136 -6.948 12.853 148 1H2* U 4 H2' U 4 -5.918 -5.914 14.099 149 2HO* U 4 2HO' U 4 -7.239 -7.169 15.454 150 H1* U 4 H1' U 4 -5.123 -6.979 16.485 151 H3 U 4 H3 U 4 -3.732 -2.589 16.199 152 H5 U 4 H5 U 4 -0.471 -4.979 15.014 153 H6 U 4 H6 U 4 -1.937 -6.856 14.912 154 1H5* C 5 1H5' C 5 -8.332 -6.828 12.772 155 2H5* C 5 2H5' C 5 -8.910 -6.310 11.178 156 H4* C 5 H4' C 5 -9.676 -4.814 13.045 157 H3* C 5 H3' C 5 -7.691 -3.601 11.077 158 1H2* C 5 H2' C 5 -8.139 -1.483 12.075 159 2HO* C 5 2HO' C 5 -10.342 -2.767 13.230 160 H1* C 5 H1' C 5 -7.922 -2.588 14.631 161 1H4 C 5 1H4 C 5 -1.657 -1.566 12.889 162 2H4 C 5 2H4 C 5 -2.262 -0.039 13.502 163 H5 C 5 H5 C 5 -3.181 -3.489 12.414 164 H6 C 5 H6 C 5 -5.438 -4.268 12.610 165 1H5* U 6 1H5' U 6 -11.513 -0.731 8.996 166 2H5* U 6 2H5' U 6 -9.833 -1.240 9.273 167 H4* U 6 H4' U 6 -11.159 1.169 10.611 168 H3* U 6 H3' U 6 -9.163 0.832 8.343 169 1H2* U 6 H2' U 6 -8.209 2.909 8.977 170 2HO* U 6 2HO' U 6 -9.251 4.307 10.404 171 H1* U 6 H1' U 6 -8.591 2.439 11.752 172 H3 U 6 H3 U 6 -4.081 2.970 11.099 173 H5 U 6 H5 U 6 -4.907 -1.042 10.108 174 H6 U 6 H6 U 6 -7.246 -0.524 10.146 175 1H5* C 7 1H5' C 7 -9.364 4.877 5.308 176 2H5* C 7 2H5' C 7 -8.144 3.729 5.903 177 H4* C 7 H4' C 7 -8.781 6.442 7.156 178 H3* C 7 H3' C 7 -6.526 5.370 5.430 179 1H2* C 7 H2' C 7 -5.058 6.931 6.542 180 2HO* C 7 2HO' C 7 -5.912 8.388 8.075 181 H1* C 7 H1' C 7 -6.016 6.274 9.062 182 1H4 C 7 1H4 C 7 -2.148 1.095 7.845 183 2H4 C 7 2H4 C 7 -1.057 2.398 8.267 184 H5 C 7 H5 C 7 -4.559 1.481 7.408 185 H6 C 7 H6 C 7 -6.302 3.117 7.418 186 1H5* U 8 1H5' U 8 -5.681 9.488 5.421 187 2H5* U 8 2H5' U 8 -5.531 10.036 3.739 188 H4* U 8 H4' U 8 -3.493 10.577 5.030 189 H3* U 8 H3' U 8 -3.189 8.427 2.893 190 1H2* U 8 H2' U 8 -0.846 8.540 3.284 191 2HO* U 8 2HO' U 8 -0.717 10.838 3.352 192 H1* U 8 H1' U 8 -1.143 8.934 6.070 193 H3 U 8 H3 U 8 1.183 5.030 5.646 194 H5 U 8 H5 U 8 -2.845 3.981 5.017 195 H6 U 8 H6 U 8 -3.384 6.313 4.881 196 1H5* U 9 1H5' U 9 -0.202 9.906 -0.736 197 2H5* U 9 2H5' U 9 -0.500 8.459 0.252 198 H4* U 9 H4' U 9 1.720 10.500 0.727 199 H3* U 9 H3' U 9 1.635 7.740 -0.528 200 1H2* U 9 H2' U 9 3.889 7.406 0.278 201 2HO* U 9 2HO' U 9 3.773 10.135 1.069 202 H1* U 9 H1' U 9 3.309 8.346 2.804 203 H3 U 9 H3 U 9 3.707 3.737 2.851 204 H5 U 9 H5 U 9 -0.383 4.580 2.315 205 H6 U 9 H6 U 9 0.182 6.863 1.896 206 1H5* C 10 1H5' C 10 5.472 9.129 -1.633 207 2H5* C 10 2H5' C 10 5.761 8.815 -3.358 208 H4* C 10 H4' C 10 7.454 7.715 -1.916 209 H3* C 10 H3' C 10 5.558 5.849 -3.414 210 1H2* C 10 H2' C 10 6.905 4.044 -2.641 211 2HO* C 10 2HO' C 10 8.775 6.069 -1.949 212 H1* C 10 H1' C 10 7.309 5.180 -0.084 213 1H4 C 10 1H4 C 10 1.582 1.822 0.226 214 2H4 C 10 2H4 C 10 2.845 0.693 0.670 215 H5 C 10 H5 C 10 2.086 4.079 -0.689 216 H6 C 10 H6 C 10 3.845 5.626 -1.186 217 H3T C 10 3HO' C 10 8.257 6.651 -3.853 No H/Q in entry = 217 Start of MODEL 6 1 1H5* G 1 H5' G 1 6.606 -8.430 5.111 2 2H5* G 1 2H5' G 1 8.891 -8.329 5.100 3 H4* G 1 H4' G 1 9.973 -7.413 3.035 4 H3* G 1 H3' G 1 8.166 -5.468 4.522 5 1H2* G 1 H2' G 1 9.086 -3.748 3.106 6 2HO* G 1 2HO' G 1 11.037 -5.630 2.512 7 H1* G 1 H1' G 1 8.646 -5.256 0.895 8 H8 G 1 H8 G 1 5.618 -6.207 2.798 9 H1 G 1 H1 G 1 5.471 -0.128 0.693 10 1H2 G 1 1H2 G 1 8.932 -0.588 0.262 11 2H2 G 1 2H2 G 1 7.583 0.517 0.145 12 1H5* A 2 1H5' A 2 12.295 -2.821 6.302 13 2H5* A 2 2H5' A 2 10.574 -3.217 6.123 14 H4* A 2 H4' A 2 12.097 -1.238 4.358 15 H3* A 2 H3' A 2 10.075 -1.010 6.598 16 1H2* A 2 H2' A 2 9.284 1.020 5.556 17 2HO* A 2 2HO' A 2 11.715 0.880 4.079 18 H1* A 2 H1' A 2 9.732 0.018 2.927 19 H8 A 2 H8 A 2 7.611 -2.567 4.545 20 1H6 A 2 1H6 A 2 2.773 1.185 3.659 21 2H6 A 2 2H6 A 2 3.297 -0.428 4.103 22 H2 A 2 H2 A 2 6.500 3.544 2.875 23 1H5* A 3 1H5' A 3 11.750 3.082 6.155 24 2H5* A 3 2H5' A 3 11.850 3.796 7.770 25 H4* A 3 H4' A 3 10.484 5.125 6.122 26 H3* A 3 H3' A 3 9.038 4.020 8.546 27 1H2* A 3 H2' A 3 7.221 5.454 7.868 28 2HO* A 3 2HO' A 3 7.508 7.062 6.324 29 H1* A 3 H1' A 3 7.783 5.043 5.084 30 H8 A 3 H8 A 3 7.279 1.775 6.925 31 1H6 A 3 1H6 A 3 1.211 2.704 6.092 32 2H6 A 3 2H6 A 3 2.446 1.552 6.554 33 H2 A 3 H2 A 3 3.352 6.537 5.184 34 1H5* G 4 1H5' G 4 8.550 8.496 8.399 35 2H5* G 4 2H5' G 4 8.416 9.089 10.056 36 H4* G 4 H4' G 4 6.491 9.705 8.531 37 H3* G 4 H3' G 4 5.899 8.052 11.012 38 1H2* G 4 H2' G 4 3.598 8.422 10.535 39 2HO* G 4 2HO' G 4 4.538 10.535 8.873 40 H1* G 4 H1' G 4 4.014 8.441 7.693 41 H8 G 4 H8 G 4 5.331 5.268 9.280 42 H1 G 4 H1 G 4 -1.040 5.238 8.473 43 1H2 G 4 1H2 G 4 -0.661 8.712 8.137 44 2H2 G 4 2H2 G 4 -1.774 7.365 8.227 45 1H5* A 5 1H5' A 5 3.059 10.705 14.151 46 2H5* A 5 2H5' A 5 3.132 9.063 13.469 47 H4* A 5 H4' A 5 1.302 11.288 12.443 48 H3* A 5 H3' A 5 0.876 8.905 14.274 49 1H2* A 5 H2' A 5 -1.363 8.748 13.395 50 2HO* A 5 2HO' A 5 -1.771 11.009 13.363 51 H1* A 5 H1' A 5 -0.583 9.148 10.770 52 H8 A 5 H8 A 5 2.174 6.991 12.025 53 1H6 A 5 1H6 A 5 -1.678 2.175 11.502 54 2H6 A 5 2H6 A 5 -0.019 2.686 11.739 55 H2 A 5 H2 A 5 -4.112 5.923 11.198 56 1H5* G 6 1H5' G 6 -3.022 9.771 17.349 57 2H5* G 6 2H5' G 6 -2.233 8.339 16.654 58 H4* G 6 H4' G 6 -4.650 9.788 15.473 59 H3* G 6 H3' G 6 -4.256 7.242 17.071 60 1H2* G 6 H2' G 6 -6.080 6.241 15.836 61 2HO* G 6 2HO' G 6 -7.278 8.292 15.720 62 H1* G 6 H1' G 6 -5.089 6.990 13.409 63 H8 G 6 H8 G 6 -1.785 6.625 14.920 64 H1 G 6 H1 G 6 -4.668 0.948 14.055 65 1H2 G 6 1H2 G 6 -7.619 2.847 14.003 66 2H2 G 6 2H2 G 6 -6.911 1.248 13.954 67 1H5* A 7 1H5' A 7 -8.411 7.231 17.024 68 2H5* A 7 2H5' A 7 -8.993 7.193 18.699 69 H4* A 7 H4' A 7 -9.877 5.288 17.388 70 H3* A 7 H3' A 7 -7.891 4.608 19.592 71 1H2* A 7 H2' A 7 -8.429 2.320 19.195 72 2HO* A 7 2HO' A 7 -10.704 2.610 19.024 73 H1* A 7 H1' A 7 -8.586 2.615 16.408 74 H8 A 7 H8 A 7 -5.479 4.415 17.589 75 1H6 A 7 1H6 A 7 -2.633 -1.024 16.788 76 2H6 A 7 2H6 A 7 -2.423 0.704 16.989 77 H2 A 7 H2 A 7 -7.032 -1.795 16.926 78 1H5* A 8 1H5' A 8 -10.398 1.877 23.122 79 2H5* A 8 2H5' A 8 -8.761 1.950 22.428 80 H4* A 8 H4' A 8 -11.010 0.100 21.490 81 H3* A 8 H3' A 8 -8.376 -0.308 22.954 82 1H2* A 8 H2' A 8 -8.352 -2.527 21.957 83 2HO* A 8 2HO' A 8 -10.118 -3.211 20.707 84 H1* A 8 H1' A 8 -8.967 -1.564 19.463 85 H8 A 8 H8 A 8 -6.874 1.209 20.892 86 1H6 A 8 1H6 A 8 -1.903 -2.196 19.515 87 2H6 A 8 2H6 A 8 -2.492 -0.629 20.028 88 H2 A 8 H2 A 8 -5.529 -4.812 19.119 89 1H5* G 9 1H5' G 9 -10.431 -3.981 23.540 90 2H5* G 9 2H5' G 9 -10.254 -4.498 25.229 91 H4* G 9 H4' G 9 -9.400 -6.198 23.633 92 H3* G 9 H3' G 9 -7.300 -4.844 25.370 93 1H2* G 9 H2' G 9 -5.797 -6.552 24.541 94 2HO* G 9 2HO' G 9 -6.585 -8.226 23.237 95 H1* G 9 H1' G 9 -6.673 -6.269 21.925 96 H8 G 9 H8 G 9 -6.534 -2.761 23.341 97 H1 G 9 H1 G 9 -0.744 -5.202 22.019 98 1H2 G 9 1H2 G 9 -2.411 -8.286 22.110 99 2H2 G 9 2H2 G 9 -0.875 -7.457 21.979 100 1H5* C 10 1H5' C 10 -6.853 -9.133 25.934 101 2H5* C 10 2H5' C 10 -6.529 -9.465 27.645 102 H4* C 10 H4' C 10 -4.750 -10.355 26.140 103 H3* C 10 H3' C 10 -3.919 -8.111 28.037 104 1H2* C 10 H2' C 10 -1.672 -8.594 27.354 105 2HO* C 10 2HO' C 10 -2.227 -10.939 27.394 106 H1* C 10 H1' C 10 -2.390 -8.977 24.651 107 1H4 C 10 1H4 C 10 -1.528 -2.436 25.621 108 2H4 C 10 2H4 C 10 0.018 -3.061 25.089 109 H5 C 10 H5 C 10 -3.452 -3.907 26.138 110 H6 C 10 H6 C 10 -4.215 -6.175 26.166 111 H3T C 10 3HO' C 10 -4.695 -10.100 28.960 112 1H5* G 1 H5' G 1 9.403 -2.746 22.552 113 2H5* G 1 2H5' G 1 11.242 -3.961 23.104 114 H4* G 1 H4' G 1 10.157 -5.672 24.556 115 H3* G 1 H3' G 1 8.416 -4.521 22.343 116 1H2* G 1 H2' G 1 6.808 -6.194 22.928 117 2HO* G 1 2HO' G 1 8.937 -7.359 24.416 118 H1* G 1 H1' G 1 7.224 -5.940 25.678 119 H8 G 1 H8 G 1 7.027 -2.463 24.183 120 H1 G 1 H1 G 1 1.308 -5.324 24.847 121 1H2 G 1 1H2 G 1 3.209 -8.236 25.319 122 2H2 G 1 2H2 G 1 1.609 -7.539 25.185 123 1H5* C 2 1H5' C 2 7.179 -8.152 19.079 124 2H5* C 2 2H5' C 2 6.455 -6.660 19.716 125 H4* C 2 H4' C 2 5.977 -9.477 20.802 126 H3* C 2 H3' C 2 4.347 -7.539 19.127 127 1H2* C 2 H2' C 2 2.367 -8.510 20.119 128 2HO* C 2 2HO' C 2 2.563 -10.253 21.562 129 H1* C 2 H1' C 2 3.386 -8.354 22.676 130 1H4 C 2 1H4 C 2 1.828 -2.091 21.086 131 2H4 C 2 2H4 C 2 0.296 -2.857 21.447 132 H5 C 2 H5 C 2 3.956 -3.343 21.014 133 H6 C 2 H6 C 2 4.958 -5.501 21.234 134 1H5* U 3 1H5' U 3 2.128 -11.133 18.833 135 2H5* U 3 2H5' U 3 1.706 -11.443 17.137 136 H4* U 3 H4' U 3 -0.286 -11.340 18.617 137 H3* U 3 H3' U 3 -0.024 -9.135 16.540 138 1H2* U 3 H2' U 3 -2.260 -8.510 17.146 139 2HO* U 3 2HO' U 3 -2.303 -10.947 18.619 140 H1* U 3 H1' U 3 -1.820 -8.869 19.870 141 H3 U 3 H3 U 3 -2.574 -4.408 19.057 142 H5 U 3 H5 U 3 1.528 -5.007 18.305 143 H6 U 3 H6 U 3 1.161 -7.368 18.436 144 1H5* U 4 1H5' U 4 -3.984 -10.978 16.040 145 2H5* U 4 2H5' U 4 -4.406 -10.991 14.320 146 H4* U 4 H4' U 4 -6.036 -9.726 15.782 147 H3* U 4 H3' U 4 -4.541 -8.166 13.645 148 1H2* U 4 H2' U 4 -6.016 -6.362 14.153 149 2HO* U 4 2HO' U 4 -7.846 -6.649 15.424 150 H1* U 4 H1' U 4 -5.992 -6.907 16.935 151 H3 U 4 H3 U 4 -4.328 -2.688 16.410 152 H5 U 4 H5 U 4 -1.133 -5.237 15.395 153 H6 U 4 H6 U 4 -2.664 -7.084 15.416 154 1H5* C 5 1H5' C 5 -8.324 -6.400 10.508 155 2H5* C 5 2H5' C 5 -6.764 -5.795 11.105 156 H4* C 5 H4' C 5 -9.474 -5.328 12.432 157 H3* C 5 H3' C 5 -7.600 -3.616 10.772 158 1H2* C 5 H2' C 5 -8.330 -1.699 12.048 159 2HO* C 5 2HO' C 5 -10.216 -3.488 13.206 160 H1* C 5 H1' C 5 -8.071 -2.990 14.473 161 1H4 C 5 1H4 C 5 -1.747 -1.810 13.047 162 2H4 C 5 2H4 C 5 -2.382 -0.276 13.602 163 H5 C 5 H5 C 5 -3.198 -3.759 12.584 164 H6 C 5 H6 C 5 -5.442 -4.573 12.643 165 1H5* U 6 1H5' U 6 -10.963 -1.102 11.023 166 2H5* U 6 2H5' U 6 -11.446 -0.621 9.385 167 H4* U 6 H4' U 6 -11.010 1.357 10.805 168 H3* U 6 H3' U 6 -9.020 0.869 8.552 169 1H2* U 6 H2' U 6 -8.117 3.015 9.068 170 2HO* U 6 2HO' U 6 -10.129 4.093 9.352 171 H1* U 6 H1' U 6 -8.395 2.675 11.840 172 H3 U 6 H3 U 6 -3.910 3.032 11.056 173 H5 U 6 H5 U 6 -4.854 -1.018 10.385 174 H6 U 6 H6 U 6 -7.176 -0.435 10.414 175 1H5* C 7 1H5' C 7 -9.401 4.802 5.314 176 2H5* C 7 2H5' C 7 -8.119 3.721 5.901 177 H4* C 7 H4' C 7 -8.830 6.449 7.079 178 H3* C 7 H3' C 7 -6.569 5.393 5.350 179 1H2* C 7 H2' C 7 -5.121 7.019 6.402 180 2HO* C 7 2HO' C 7 -6.827 8.650 6.519 181 H1* C 7 H1' C 7 -5.999 6.406 8.948 182 1H4 C 7 1H4 C 7 -2.212 1.150 8.016 183 2H4 C 7 2H4 C 7 -1.101 2.452 8.381 184 H5 C 7 H5 C 7 -4.598 1.547 7.500 185 H6 C 7 H6 C 7 -6.319 3.199 7.409 186 1H5* U 8 1H5' U 8 -5.790 9.536 5.020 187 2H5* U 8 2H5' U 8 -5.638 9.925 3.295 188 H4* U 8 H4' U 8 -3.574 10.509 4.541 189 H3* U 8 H3' U 8 -3.349 8.191 2.577 190 1H2* U 8 H2' U 8 -0.999 8.251 2.962 191 2HO* U 8 2HO' U 8 -0.783 10.539 2.861 192 H1* U 8 H1' U 8 -1.287 8.858 5.713 193 H3 U 8 H3 U 8 0.892 4.857 5.535 194 H5 U 8 H5 U 8 -3.160 3.905 4.903 195 H6 U 8 H6 U 8 -3.621 6.247 4.667 196 1H5* U 9 1H5' U 9 -0.309 9.293 -1.141 197 2H5* U 9 2H5' U 9 -0.623 7.943 -0.027 198 H4* U 9 H4' U 9 1.640 9.977 0.261 199 H3* U 9 H3' U 9 1.501 7.123 -0.765 200 1H2* U 9 H2' U 9 3.789 6.877 0.010 201 2HO* U 9 2HO' U 9 4.380 9.080 -0.560 202 H1* U 9 H1' U 9 3.228 7.984 2.471 203 H3 U 9 H3 U 9 3.620 3.380 2.829 204 H5 U 9 H5 U 9 -0.478 4.209 2.314 205 H6 U 9 H6 U 9 0.083 6.461 1.757 206 1H5* C 10 1H5' C 10 5.323 8.466 -2.237 207 2H5* C 10 2H5' C 10 5.520 7.911 -3.912 208 H4* C 10 H4' C 10 7.292 7.033 -2.379 209 H3* C 10 H3' C 10 5.388 4.970 -3.583 210 1H2* C 10 H2' C 10 6.849 3.316 -2.656 211 2HO* C 10 2HO' C 10 8.739 4.606 -3.291 212 H1* C 10 H1' C 10 7.242 4.752 -0.254 213 1H4 C 10 1H4 C 10 1.637 1.209 0.408 214 2H4 C 10 2H4 C 10 2.938 0.166 0.939 215 H5 C 10 H5 C 10 2.050 3.399 -0.686 216 H6 C 10 H6 C 10 3.743 4.968 -1.319 217 H3T C 10 3HO' C 10 8.030 5.848 -4.217 No H/Q in entry = 217 Start of MODEL 7 1 1H5* G 1 H5' G 1 8.203 -10.561 1.667 2 2H5* G 1 2H5' G 1 7.845 -8.746 3.021 3 H4* G 1 H4' G 1 9.607 -7.426 0.891 4 H3* G 1 H3' G 1 8.629 -6.461 3.602 5 1H2* G 1 H2' G 1 8.677 -4.261 2.707 6 2HO* G 1 2HO' G 1 10.767 -4.413 1.743 7 H1* G 1 H1' G 1 8.010 -5.160 0.076 8 H8 G 1 H8 G 1 5.322 -6.264 2.453 9 H1 G 1 H1 G 1 4.785 -0.184 0.417 10 1H2 G 1 1H2 G 1 8.161 -0.575 -0.472 11 2H2 G 1 2H2 G 1 6.790 0.507 -0.387 12 1H5* A 2 1H5' A 2 11.679 -3.053 5.525 13 2H5* A 2 2H5' A 2 9.944 -3.358 5.275 14 H4* A 2 H4' A 2 11.665 -1.528 3.525 15 H3* A 2 H3' A 2 9.653 -1.109 5.728 16 1H2* A 2 H2' A 2 9.104 1.040 4.622 17 2HO* A 2 2HO' A 2 11.415 1.364 4.047 18 H1* A 2 H1' A 2 9.113 -0.108 2.102 19 H8 A 2 H8 A 2 7.275 -2.713 3.949 20 1H6 A 2 1H6 A 2 2.347 1.049 3.725 21 2H6 A 2 2H6 A 2 2.915 -0.564 4.113 22 H2 A 2 H2 A 2 5.945 3.412 2.520 23 1H5* A 3 1H5' A 3 11.471 2.955 5.160 24 2H5* A 3 2H5' A 3 11.791 3.560 6.790 25 H4* A 3 H4' A 3 10.444 5.136 5.406 26 H3* A 3 H3' A 3 9.081 3.954 7.851 27 1H2* A 3 H2' A 3 7.353 5.573 7.461 28 2HO* A 3 2HO' A 3 8.756 7.358 7.054 29 H1* A 3 H1' A 3 7.574 5.377 4.628 30 H8 A 3 H8 A 3 7.290 1.993 6.290 31 1H6 A 3 1H6 A 3 1.167 2.772 6.133 32 2H6 A 3 2H6 A 3 2.482 1.652 6.419 33 H2 A 3 H2 A 3 3.093 6.704 5.134 34 1H5* G 4 1H5' G 4 8.164 7.655 11.142 35 2H5* G 4 2H5' G 4 7.319 6.248 10.453 36 H4* G 4 H4' G 4 6.996 9.126 9.468 37 H3* G 4 H3' G 4 5.301 7.306 11.211 38 1H2* G 4 H2' G 4 3.384 8.525 10.353 39 2HO* G 4 2HO' G 4 3.706 10.295 8.967 40 H1* G 4 H1' G 4 4.268 8.354 7.746 41 H8 G 4 H8 G 4 5.413 5.061 8.985 42 H1 G 4 H1 G 4 -1.005 5.366 8.651 43 1H2 G 4 1H2 G 4 -0.469 8.824 8.340 44 2H2 G 4 2H2 G 4 -1.643 7.532 8.453 45 1H5* A 5 1H5' A 5 3.495 11.087 11.753 46 2H5* A 5 2H5' A 5 3.223 11.376 13.482 47 H4* A 5 H4' A 5 1.121 11.522 12.163 48 H3* A 5 H3' A 5 1.327 9.206 14.127 49 1H2* A 5 H2' A 5 -1.003 8.819 13.665 50 2HO* A 5 2HO' A 5 -1.642 11.026 13.651 51 H1* A 5 H1' A 5 -0.730 9.227 10.931 52 H8 A 5 H8 A 5 2.273 7.193 12.013 53 1H6 A 5 1H6 A 5 -1.455 2.253 11.667 54 2H6 A 5 2H6 A 5 0.202 2.806 11.803 55 H2 A 5 H2 A 5 -4.011 5.928 11.582 56 1H5* G 6 1H5' G 6 -2.272 9.852 17.675 57 2H5* G 6 2H5' G 6 -1.488 8.472 16.875 58 H4* G 6 H4' G 6 -4.091 9.791 15.972 59 H3* G 6 H3' G 6 -3.424 7.251 17.488 60 1H2* G 6 H2' G 6 -5.344 6.206 16.435 61 2HO* G 6 2HO' G 6 -6.653 7.446 15.029 62 H1* G 6 H1' G 6 -4.630 7.024 13.932 63 H8 G 6 H8 G 6 -1.199 6.653 15.194 64 H1 G 6 H1 G 6 -4.134 0.988 14.401 65 1H2 G 6 1H2 G 6 -7.075 2.891 14.491 66 2H2 G 6 2H2 G 6 -6.372 1.292 14.389 67 1H5* A 7 1H5' A 7 -7.613 7.298 17.690 68 2H5* A 7 2H5' A 7 -8.126 7.160 19.380 69 H4* A 7 H4' A 7 -9.141 5.399 17.956 70 H3* A 7 H3' A 7 -7.149 4.479 20.063 71 1H2* A 7 H2' A 7 -7.844 2.246 19.539 72 2HO* A 7 2HO' A 7 -10.100 2.705 19.389 73 H1* A 7 H1' A 7 -7.955 2.703 16.789 74 H8 A 7 H8 A 7 -4.816 4.353 18.125 75 1H6 A 7 1H6 A 7 -2.070 -1.075 17.047 76 2H6 A 7 2H6 A 7 -1.836 0.629 17.384 77 H2 A 7 H2 A 7 -6.490 -1.756 16.984 78 1H5* A 8 1H5' A 8 -9.910 1.607 23.381 79 2H5* A 8 2H5' A 8 -8.256 1.598 22.728 80 H4* A 8 H4' A 8 -10.629 0.054 21.570 81 H3* A 8 H3' A 8 -8.103 -0.722 23.073 82 1H2* A 8 H2' A 8 -8.200 -2.829 21.859 83 2HO* A 8 2HO' A 8 -10.715 -1.904 20.910 84 H1* A 8 H1' A 8 -8.644 -1.601 19.457 85 H8 A 8 H8 A 8 -6.456 0.919 21.156 86 1H6 A 8 1H6 A 8 -1.613 -2.589 19.631 87 2H6 A 8 2H6 A 8 -2.153 -1.038 20.239 88 H2 A 8 H2 A 8 -5.333 -5.028 19.011 89 1H5* G 9 1H5' G 9 -10.392 -4.248 23.345 90 2H5* G 9 2H5' G 9 -10.324 -4.882 25.003 91 H4* G 9 H4' G 9 -9.477 -6.510 23.343 92 H3* G 9 H3' G 9 -7.407 -5.375 25.262 93 1H2* G 9 H2' G 9 -5.894 -7.028 24.362 94 2HO* G 9 2HO' G 9 -8.171 -8.073 23.013 95 H1* G 9 H1' G 9 -6.641 -6.553 21.742 96 H8 G 9 H8 G 9 -6.525 -3.142 23.392 97 H1 G 9 H1 G 9 -0.724 -5.574 22.135 98 1H2 G 9 1H2 G 9 -2.423 -8.649 22.072 99 2H2 G 9 2H2 G 9 -0.874 -7.834 22.034 100 1H5* C 10 1H5' C 10 -6.838 -9.616 25.579 101 2H5* C 10 2H5' C 10 -6.645 -10.034 27.293 102 H4* C 10 H4' C 10 -4.679 -10.721 25.950 103 H3* C 10 H3' C 10 -4.180 -8.481 27.966 104 1H2* C 10 H2' C 10 -1.857 -8.762 27.463 105 2HO* C 10 2HO' C 10 -2.139 -11.123 27.430 106 H1* C 10 H1' C 10 -2.308 -9.124 24.702 107 1H4 C 10 1H4 C 10 -2.107 -2.558 25.844 108 2H4 C 10 2H4 C 10 -0.483 -3.038 25.394 109 H5 C 10 H5 C 10 -3.922 -4.207 26.215 110 H6 C 10 H6 C 10 -4.482 -6.533 26.135 111 H3T C 10 3HO' C 10 -3.741 -11.303 27.976 112 1H5* G 1 H5' G 1 9.206 -1.213 22.249 113 2H5* G 1 2H5' G 1 10.343 -3.199 22.253 114 H4* G 1 H4' G 1 9.816 -4.790 24.085 115 H3* G 1 H3' G 1 7.532 -4.213 22.161 116 1H2* G 1 H2' G 1 6.405 -6.061 23.264 117 2HO* G 1 2HO' G 1 8.392 -7.314 23.492 118 H1* G 1 H1' G 1 7.066 -5.173 25.792 119 H8 G 1 H8 G 1 6.387 -1.954 24.034 120 H1 G 1 H1 G 1 1.025 -5.312 25.149 121 1H2 G 1 1H2 G 1 3.213 -8.001 25.671 122 2H2 G 1 2H2 G 1 1.550 -7.464 25.566 123 1H5* C 2 1H5' C 2 7.724 -8.528 22.038 124 2H5* C 2 2H5' C 2 7.507 -9.033 20.351 125 H4* C 2 H4' C 2 5.744 -9.918 21.905 126 H3* C 2 H3' C 2 4.827 -7.994 19.738 127 1H2* C 2 H2' C 2 2.586 -8.631 20.389 128 2HO* C 2 2HO' C 2 2.251 -10.283 21.887 129 H1* C 2 H1' C 2 3.194 -8.504 23.115 130 1H4 C 2 1H4 C 2 1.860 -2.296 21.146 131 2H4 C 2 2H4 C 2 0.329 -3.032 21.581 132 H5 C 2 H5 C 2 3.975 -3.615 21.063 133 H6 C 2 H6 C 2 4.932 -5.777 21.441 134 1H5* U 3 1H5' U 3 2.337 -11.580 19.438 135 2H5* U 3 2H5' U 3 2.093 -11.957 17.726 136 H4* U 3 H4' U 3 -0.051 -11.656 18.987 137 H3* U 3 H3' U 3 0.559 -9.647 16.786 138 1H2* U 3 H2' U 3 -1.698 -8.895 17.072 139 2HO* U 3 2HO' U 3 -2.656 -10.990 17.271 140 H1* U 3 H1' U 3 -1.613 -9.189 19.871 141 H3 U 3 H3 U 3 -2.313 -4.734 19.039 142 H5 U 3 H5 U 3 1.817 -5.322 18.432 143 H6 U 3 H6 U 3 1.455 -7.687 18.572 144 1H5* U 4 1H5' U 4 -3.174 -10.341 13.267 145 2H5* U 4 2H5' U 4 -2.248 -8.967 13.911 146 H4* U 4 H4' U 4 -4.948 -9.932 14.973 147 H3* U 4 H3' U 4 -4.045 -7.621 13.229 148 1H2* U 4 H2' U 4 -5.769 -6.273 14.200 149 2HO* U 4 2HO' U 4 -7.384 -7.908 14.214 150 H1* U 4 H1' U 4 -5.311 -7.143 16.794 151 H3 U 4 H3 U 4 -3.929 -2.765 16.429 152 H5 U 4 H5 U 4 -0.580 -5.142 15.495 153 H6 U 4 H6 U 4 -2.010 -7.053 15.400 154 1H5* C 5 1H5' C 5 -8.003 -6.102 10.374 155 2H5* C 5 2H5' C 5 -6.469 -5.393 10.918 156 H4* C 5 H4' C 5 -9.164 -5.188 12.343 157 H3* C 5 H3' C 5 -7.355 -3.280 10.824 158 1H2* C 5 H2' C 5 -8.132 -1.504 12.251 159 2HO* C 5 2HO' C 5 -9.958 -3.428 13.273 160 H1* C 5 H1' C 5 -7.809 -2.965 14.559 161 1H4 C 5 1H4 C 5 -1.494 -1.690 13.212 162 2H4 C 5 2H4 C 5 -2.118 -0.182 13.836 163 H5 C 5 H5 C 5 -2.939 -3.607 12.656 164 H6 C 5 H6 C 5 -5.179 -4.422 12.659 165 1H5* U 6 1H5' U 6 -10.769 -0.927 11.126 166 2H5* U 6 2H5' U 6 -11.202 -0.271 9.533 167 H4* U 6 H4' U 6 -10.795 1.519 11.192 168 H3* U 6 H3' U 6 -8.759 1.311 8.939 169 1H2* U 6 H2' U 6 -7.868 3.385 9.751 170 2HO* U 6 2HO' U 6 -10.174 3.476 11.419 171 H1* U 6 H1' U 6 -8.086 2.642 12.428 172 H3 U 6 H3 U 6 -3.644 3.018 11.444 173 H5 U 6 H5 U 6 -4.699 -0.935 10.457 174 H6 U 6 H6 U 6 -7.004 -0.314 10.640 175 1H5* C 7 1H5' C 7 -10.082 5.447 8.990 176 2H5* C 7 2H5' C 7 -10.246 6.030 7.325 177 H4* C 7 H4' C 7 -8.611 7.355 8.729 178 H3* C 7 H3' C 7 -7.559 5.884 6.287 179 1H2* C 7 H2' C 7 -5.488 7.004 6.656 180 2HO* C 7 2HO' C 7 -6.419 9.091 7.084 181 H1* C 7 H1' C 7 -5.739 6.894 9.494 182 1H4 C 7 1H4 C 7 -2.449 1.361 8.214 183 2H4 C 7 2H4 C 7 -1.239 2.596 8.487 184 H5 C 7 H5 C 7 -4.846 1.906 7.879 185 H6 C 7 H6 C 7 -6.473 3.670 7.963 186 1H5* U 8 1H5' U 8 -5.977 10.080 3.290 187 2H5* U 8 2H5' U 8 -5.639 8.339 3.148 188 H4* U 8 H4' U 8 -4.146 10.304 4.957 189 H3* U 8 H3' U 8 -3.514 8.768 2.420 190 1H2* U 8 H2' U 8 -1.406 8.237 3.174 191 2HO* U 8 2HO' U 8 -0.759 10.417 3.463 192 H1* U 8 H1' U 8 -2.051 8.686 6.005 193 H3 U 8 H3 U 8 0.703 4.960 5.639 194 H5 U 8 H5 U 8 -3.276 3.640 5.233 195 H6 U 8 H6 U 8 -3.962 5.912 4.981 196 1H5* U 9 1H5' U 9 -0.902 9.703 -0.633 197 2H5* U 9 2H5' U 9 -1.346 8.559 0.654 198 H4* U 9 H4' U 9 1.356 9.981 0.524 199 H3* U 9 H3' U 9 0.483 7.275 -0.541 200 1H2* U 9 H2' U 9 2.789 6.618 -0.201 201 2HO* U 9 2HO' U 9 4.334 8.137 0.428 202 H1* U 9 H1' U 9 2.897 7.862 2.303 203 H3 U 9 H3 U 9 3.159 3.272 2.746 204 H5 U 9 H5 U 9 -0.955 4.147 2.532 205 H6 U 9 H6 U 9 -0.404 6.408 1.964 206 1H5* C 10 1H5' C 10 4.226 8.444 -2.488 207 2H5* C 10 2H5' C 10 4.242 7.901 -4.178 208 H4* C 10 H4' C 10 6.172 7.025 -2.821 209 H3* C 10 H3' C 10 4.189 4.982 -3.925 210 1H2* C 10 H2' C 10 5.700 3.306 -3.145 211 2HO* C 10 2HO' C 10 7.510 4.689 -3.945 212 H1* C 10 H1' C 10 6.375 4.735 -0.785 213 1H4 C 10 1H4 C 10 0.976 1.054 0.536 214 2H4 C 10 2H4 C 10 2.356 0.077 0.983 215 H5 C 10 H5 C 10 1.204 3.206 -0.676 216 H6 C 10 H6 C 10 2.770 4.802 -1.528 217 H3T C 10 3HO' C 10 5.934 4.770 -5.437 No H/Q in entry = 217 Start of MODEL 8 1 1H5* G 1 H5' G 1 6.100 -8.199 3.131 2 2H5* G 1 2H5' G 1 8.374 -8.222 2.883 3 H4* G 1 H4' G 1 9.302 -7.024 0.924 4 H3* G 1 H3' G 1 7.911 -5.288 2.996 5 1H2* G 1 H2' G 1 8.794 -3.395 1.747 6 2HO* G 1 2HO' G 1 10.230 -5.345 0.261 7 H1* G 1 H1' G 1 8.067 -4.401 -0.668 8 H8 G 1 H8 G 1 5.154 -5.501 1.376 9 H1 G 1 H1 G 1 5.147 0.809 0.147 10 1H2 G 1 1H2 G 1 8.532 0.294 -0.658 11 2H2 G 1 2H2 G 1 7.230 1.451 -0.493 12 1H5* A 2 1H5' A 2 11.600 -3.295 2.393 13 2H5* A 2 2H5' A 2 12.298 -2.859 3.963 14 H4* A 2 H4' A 2 11.919 -0.882 2.471 15 H3* A 2 H3' A 2 10.318 -1.027 5.051 16 1H2* A 2 H2' A 2 9.580 1.195 4.564 17 2HO* A 2 2HO' A 2 11.650 2.002 3.925 18 H1* A 2 H1' A 2 9.397 0.767 1.800 19 H8 A 2 H8 A 2 7.581 -2.122 3.347 20 1H6 A 2 1H6 A 2 2.676 1.652 3.461 21 2H6 A 2 2H6 A 2 3.236 -0.002 3.613 22 H2 A 2 H2 A 2 6.322 4.153 2.750 23 1H5* A 3 1H5' A 3 12.037 3.160 7.759 24 2H5* A 3 2H5' A 3 10.612 2.110 7.929 25 H4* A 3 H4' A 3 10.808 4.549 6.088 26 H3* A 3 H3' A 3 9.354 3.889 8.667 27 1H2* A 3 H2' A 3 7.520 5.145 7.977 28 2HO* A 3 2HO' A 3 7.677 6.804 6.465 29 H1* A 3 H1' A 3 8.078 4.786 5.136 30 H8 A 3 H8 A 3 7.440 1.407 6.387 31 1H6 A 3 1H6 A 3 1.382 2.596 6.111 32 2H6 A 3 2H6 A 3 2.613 1.375 6.356 33 H2 A 3 H2 A 3 3.568 6.485 5.650 34 1H5* G 4 1H5' G 4 8.180 7.311 11.577 35 2H5* G 4 2H5' G 4 7.524 5.908 10.699 36 H4* G 4 H4' G 4 6.946 8.818 9.972 37 H3* G 4 H3' G 4 5.363 6.769 11.558 38 1H2* G 4 H2' G 4 3.390 7.966 10.772 39 2HO* G 4 2HO' G 4 3.632 9.840 9.528 40 H1* G 4 H1' G 4 4.301 8.002 8.169 41 H8 G 4 H8 G 4 5.511 4.679 9.404 42 H1 G 4 H1 G 4 -0.873 4.847 8.668 43 1H2 G 4 1H2 G 4 -0.399 8.330 8.506 44 2H2 G 4 2H2 G 4 -1.550 7.013 8.506 45 1H5* A 5 1H5' A 5 3.464 10.538 12.366 46 2H5* A 5 2H5' A 5 3.049 10.645 14.088 47 H4* A 5 H4' A 5 1.078 10.934 12.583 48 H3* A 5 H3' A 5 1.071 8.464 14.354 49 1H2* A 5 H2' A 5 -1.243 8.222 13.654 50 2HO* A 5 2HO' A 5 -2.215 9.800 12.371 51 H1* A 5 H1' A 5 -0.640 8.680 11.001 52 H8 A 5 H8 A 5 2.255 6.623 12.285 53 1H6 A 5 1H6 A 5 -1.457 1.703 11.680 54 2H6 A 5 2H6 A 5 0.190 2.251 11.919 55 H2 A 5 H2 A 5 -3.992 5.387 11.447 56 1H5* G 6 1H5' G 6 -2.679 10.557 14.986 57 2H5* G 6 2H5' G 6 -3.108 10.503 16.702 58 H4* G 6 H4' G 6 -4.874 9.563 15.191 59 H3* G 6 H3' G 6 -3.575 7.658 17.171 60 1H2* G 6 H2' G 6 -5.344 6.120 16.561 61 2HO* G 6 2HO' G 6 -7.029 7.688 16.476 62 H1* G 6 H1' G 6 -5.135 6.701 13.845 63 H8 G 6 H8 G 6 -1.606 6.481 15.202 64 H1 G 6 H1 G 6 -4.384 0.753 14.286 65 1H2 G 6 1H2 G 6 -7.360 2.591 14.189 66 2H2 G 6 2H2 G 6 -6.617 1.007 14.153 67 1H5* A 7 1H5' A 7 -7.360 6.319 20.423 68 2H5* A 7 2H5' A 7 -5.987 5.459 19.692 69 H4* A 7 H4' A 7 -8.831 5.516 18.584 70 H3* A 7 H3' A 7 -7.251 3.538 20.239 71 1H2* A 7 H2' A 7 -8.301 1.721 19.058 72 2HO* A 7 2HO' A 7 -9.968 3.743 17.947 73 H1* A 7 H1' A 7 -7.964 2.803 16.575 74 H8 A 7 H8 A 7 -4.833 4.068 18.033 75 1H6 A 7 1H6 A 7 -2.411 -1.486 16.860 76 2H6 A 7 2H6 A 7 -2.086 0.200 17.205 77 H2 A 7 H2 A 7 -6.863 -1.926 16.846 78 1H5* A 8 1H5' A 8 -11.138 1.827 20.343 79 2H5* A 8 2H5' A 8 -11.544 1.371 22.012 80 H4* A 8 H4' A 8 -11.536 -0.597 20.481 81 H3* A 8 H3' A 8 -9.363 -0.513 22.610 82 1H2* A 8 H2' A 8 -8.759 -2.722 21.916 83 2HO* A 8 2HO' A 8 -10.065 -3.893 20.496 84 H1* A 8 H1' A 8 -9.034 -2.181 19.200 85 H8 A 8 H8 A 8 -7.319 0.746 20.999 86 1H6 A 8 1H6 A 8 -2.059 -2.298 19.818 87 2H6 A 8 2H6 A 8 -2.763 -0.795 20.383 88 H2 A 8 H2 A 8 -5.485 -5.055 18.973 89 1H5* G 9 1H5' G 9 -9.813 -4.398 25.716 90 2H5* G 9 2H5' G 9 -8.523 -3.441 24.954 91 H4* G 9 H4' G 9 -9.593 -6.104 23.901 92 H3* G 9 H3' G 9 -7.100 -5.284 25.427 93 1H2* G 9 H2' G 9 -5.940 -7.076 24.266 94 2HO* G 9 2HO' G 9 -7.831 -8.498 24.314 95 H1* G 9 H1' G 9 -6.905 -6.336 21.811 96 H8 G 9 H8 G 9 -6.695 -2.955 23.299 97 H1 G 9 H1 G 9 -0.859 -5.388 22.177 98 1H2 G 9 1H2 G 9 -2.518 -8.473 22.120 99 2H2 G 9 2H2 G 9 -0.981 -7.634 22.065 100 1H5* C 10 1H5' C 10 -6.836 -9.491 25.779 101 2H5* C 10 2H5' C 10 -6.523 -9.911 27.475 102 H4* C 10 H4' C 10 -4.734 -10.736 25.956 103 H3* C 10 H3' C 10 -3.906 -8.539 27.905 104 1H2* C 10 H2' C 10 -1.659 -8.995 27.211 105 2HO* C 10 2HO' C 10 -1.241 -10.750 25.792 106 H1* C 10 H1' C 10 -2.375 -9.209 24.502 107 1H4 C 10 1H4 C 10 -1.730 -2.718 25.783 108 2H4 C 10 2H4 C 10 -0.132 -3.284 25.349 109 H5 C 10 H5 C 10 -3.649 -4.251 26.091 110 H6 C 10 H6 C 10 -4.354 -6.534 25.977 111 H3T C 10 3HO' C 10 -4.689 -10.529 28.791 112 1H5* G 1 H5' G 1 9.288 -2.598 22.712 113 2H5* G 1 2H5' G 1 11.120 -3.815 23.281 114 H4* G 1 H4' G 1 10.018 -5.525 24.722 115 H3* G 1 H3' G 1 8.254 -4.360 22.533 116 1H2* G 1 H2' G 1 6.701 -6.099 23.115 117 2HO* G 1 2HO' G 1 8.256 -7.774 23.346 118 H1* G 1 H1' G 1 7.138 -5.818 25.863 119 H8 G 1 H8 G 1 6.823 -2.351 24.366 120 H1 G 1 H1 G 1 1.199 -5.401 25.006 121 1H2 G 1 1H2 G 1 3.193 -8.243 25.509 122 2H2 G 1 2H2 G 1 1.572 -7.600 25.365 123 1H5* C 2 1H5' C 2 7.107 -8.123 19.288 124 2H5* C 2 2H5' C 2 6.300 -6.658 19.885 125 H4* C 2 H4' C 2 5.997 -9.469 21.043 126 H3* C 2 H3' C 2 4.251 -7.669 19.332 127 1H2* C 2 H2' C 2 2.326 -8.709 20.374 128 2HO* C 2 2HO' C 2 3.382 -10.825 20.505 129 H1* C 2 H1' C 2 3.331 -8.402 22.911 130 1H4 C 2 1H4 C 2 1.667 -2.199 21.259 131 2H4 C 2 2H4 C 2 0.146 -2.989 21.612 132 H5 C 2 H5 C 2 3.813 -3.417 21.195 133 H6 C 2 H6 C 2 4.847 -5.554 21.420 134 1H5* U 3 1H5' U 3 2.118 -11.331 19.019 135 2H5* U 3 2H5' U 3 1.750 -11.629 17.309 136 H4* U 3 H4' U 3 -0.295 -11.508 18.749 137 H3* U 3 H3' U 3 0.048 -9.324 16.660 138 1H2* U 3 H2' U 3 -2.207 -8.709 17.194 139 2HO* U 3 2HO' U 3 -3.494 -9.993 18.509 140 H1* U 3 H1' U 3 -1.836 -9.086 19.941 141 H3 U 3 H3 U 3 -2.719 -4.652 19.131 142 H5 U 3 H5 U 3 1.426 -5.097 18.552 143 H6 U 3 H6 U 3 1.136 -7.475 18.631 144 1H5* U 4 1H5' U 4 -3.884 -11.233 16.072 145 2H5* U 4 2H5' U 4 -4.278 -11.245 14.346 146 H4* U 4 H4' U 4 -5.946 -10.020 15.801 147 H3* U 4 H3' U 4 -4.482 -8.473 13.636 148 1H2* U 4 H2' U 4 -5.928 -6.641 14.136 149 2HO* U 4 2HO' U 4 -7.456 -8.550 15.600 150 H1* U 4 H1' U 4 -5.913 -7.119 16.916 151 H3 U 4 H3 U 4 -4.101 -2.975 16.388 152 H5 U 4 H5 U 4 -0.991 -5.639 15.395 153 H6 U 4 H6 U 4 -2.586 -7.425 15.399 154 1H5* C 5 1H5' C 5 -8.003 -6.707 10.400 155 2H5* C 5 2H5' C 5 -6.474 -6.162 11.124 156 H4* C 5 H4' C 5 -9.258 -5.556 12.226 157 H3* C 5 H3' C 5 -7.208 -3.937 10.679 158 1H2* C 5 H2' C 5 -8.085 -1.983 11.822 159 2HO* C 5 2HO' C 5 -9.856 -2.206 13.230 160 H1* C 5 H1' C 5 -8.030 -3.219 14.289 161 1H4 C 5 1H4 C 5 -1.638 -1.915 13.337 162 2H4 C 5 2H4 C 5 -2.325 -0.404 13.881 163 H5 C 5 H5 C 5 -3.009 -3.862 12.712 164 H6 C 5 H6 C 5 -5.232 -4.731 12.618 165 1H5* U 6 1H5' U 6 -10.690 -1.550 10.444 166 2H5* U 6 2H5' U 6 -10.919 -0.969 8.782 167 H4* U 6 H4' U 6 -10.750 0.891 10.400 168 H3* U 6 H3' U 6 -8.427 0.637 8.450 169 1H2* U 6 H2' U 6 -7.723 2.786 9.274 170 2HO* U 6 2HO' U 6 -10.209 2.843 10.657 171 H1* U 6 H1' U 6 -8.202 2.114 11.924 172 H3 U 6 H3 U 6 -3.678 2.520 11.316 173 H5 U 6 H5 U 6 -4.600 -1.440 10.233 174 H6 U 6 H6 U 6 -6.918 -0.859 10.269 175 1H5* C 7 1H5' C 7 -9.884 4.705 8.071 176 2H5* C 7 2H5' C 7 -9.786 5.213 6.375 177 H4* C 7 H4' C 7 -8.478 6.664 7.946 178 H3* C 7 H3' C 7 -6.865 5.119 5.880 179 1H2* C 7 H2' C 7 -5.029 6.562 6.578 180 2HO* C 7 2HO' C 7 -6.472 8.433 6.833 181 H1* C 7 H1' C 7 -5.669 6.259 9.281 182 1H4 C 7 1H4 C 7 -2.178 0.815 8.007 183 2H4 C 7 2H4 C 7 -1.012 2.062 8.397 184 H5 C 7 H5 C 7 -4.572 1.325 7.591 185 H6 C 7 H6 C 7 -6.231 3.050 7.648 186 1H5* U 8 1H5' U 8 -5.856 9.463 5.308 187 2H5* U 8 2H5' U 8 -5.656 9.691 3.564 188 H4* U 8 H4' U 8 -3.641 10.354 4.906 189 H3* U 8 H3' U 8 -3.317 8.029 2.973 190 1H2* U 8 H2' U 8 -0.958 8.274 3.391 191 2HO* U 8 2HO' U 8 -0.151 10.028 4.533 192 H1* U 8 H1' U 8 -1.351 8.735 6.141 193 H3 U 8 H3 U 8 1.044 4.857 5.720 194 H5 U 8 H5 U 8 -2.972 3.748 5.081 195 H6 U 8 H6 U 8 -3.544 6.071 4.952 196 1H5* U 9 1H5' U 9 -0.380 11.193 1.975 197 2H5* U 9 2H5' U 9 -0.137 11.213 0.220 198 H4* U 9 H4' U 9 1.983 10.855 1.520 199 H3* U 9 H3' U 9 1.056 8.565 -0.255 200 1H2* U 9 H2' U 9 3.211 7.606 0.181 201 2HO* U 9 2HO' U 9 4.841 8.793 1.180 202 H1* U 9 H1' U 9 3.210 8.463 2.880 203 H3 U 9 H3 U 9 3.453 3.896 2.967 204 H5 U 9 H5 U 9 -0.599 4.746 2.210 205 H6 U 9 H6 U 9 0.001 7.033 1.822 206 1H5* C 10 1H5' C 10 5.132 9.708 -1.528 207 2H5* C 10 2H5' C 10 5.261 9.471 -3.281 208 H4* C 10 H4' C 10 6.939 8.139 -1.971 209 H3* C 10 H3' C 10 4.858 6.568 -3.560 210 1H2* C 10 H2' C 10 6.092 4.619 -2.985 211 2HO* C 10 2HO' C 10 8.102 5.879 -3.468 212 H1* C 10 H1' C 10 6.820 5.616 -0.399 213 1H4 C 10 1H4 C 10 1.150 2.138 0.176 214 2H4 C 10 2H4 C 10 2.451 1.050 0.607 215 H5 C 10 H5 C 10 1.567 4.398 -0.764 216 H6 C 10 H6 C 10 3.269 5.983 -1.342 217 H3T C 10 3HO' C 10 6.692 6.422 -4.971 No H/Q in entry = 217 Start of MODEL 9 1 1H5* G 1 H5' G 1 7.919 -9.248 1.004 2 2H5* G 1 2H5' G 1 7.431 -7.221 1.955 3 H4* G 1 H4' G 1 10.138 -6.533 0.703 4 H3* G 1 H3' G 1 8.399 -5.052 2.710 5 1H2* G 1 H2' G 1 9.402 -3.020 1.770 6 2HO* G 1 2HO' G 1 11.505 -4.067 1.463 7 H1* G 1 H1' G 1 8.973 -3.826 -0.793 8 H8 G 1 H8 G 1 5.926 -5.183 0.902 9 H1 G 1 H1 G 1 5.751 1.193 0.098 10 1H2 G 1 1H2 G 1 9.208 0.861 -0.453 11 2H2 G 1 2H2 G 1 7.850 1.954 -0.315 12 1H5* A 2 1H5' A 2 12.133 -2.881 2.947 13 2H5* A 2 2H5' A 2 12.450 -2.553 4.661 14 H4* A 2 H4' A 2 12.283 -0.475 3.271 15 H3* A 2 H3' A 2 10.154 -0.924 5.372 16 1H2* A 2 H2' A 2 9.520 1.416 4.922 17 2HO* A 2 2HO' A 2 11.839 2.015 4.648 18 H1* A 2 H1' A 2 9.796 1.092 2.169 19 H8 A 2 H8 A 2 7.933 -1.968 3.326 20 1H6 A 2 1H6 A 2 2.885 1.639 3.371 21 2H6 A 2 2H6 A 2 3.483 -0.006 3.481 22 H2 A 2 H2 A 2 6.467 4.278 2.958 23 1H5* A 3 1H5' A 3 12.038 3.172 6.150 24 2H5* A 3 2H5' A 3 12.032 3.381 7.903 25 H4* A 3 H4' A 3 10.880 5.207 6.571 26 H3* A 3 H3' A 3 9.290 3.661 8.643 27 1H2* A 3 H2' A 3 7.560 5.285 8.311 28 2HO* A 3 2HO' A 3 9.596 6.816 7.031 29 H1* A 3 H1' A 3 8.073 5.534 5.525 30 H8 A 3 H8 A 3 7.729 1.925 6.663 31 1H6 A 3 1H6 A 3 1.625 2.664 5.967 32 2H6 A 3 2H6 A 3 2.925 1.520 6.233 33 H2 A 3 H2 A 3 3.551 6.706 5.732 34 1H5* G 4 1H5' G 4 7.870 6.873 12.265 35 2H5* G 4 2H5' G 4 7.167 5.559 11.293 36 H4* G 4 H4' G 4 6.841 8.539 10.676 37 H3* G 4 H3' G 4 5.035 6.455 11.948 38 1H2* G 4 H2' G 4 3.184 7.767 11.060 39 2HO* G 4 2HO' G 4 3.608 9.709 9.973 40 H1* G 4 H1' G 4 4.338 7.935 8.573 41 H8 G 4 H8 G 4 5.508 4.560 9.572 42 H1 G 4 H1 G 4 -0.837 4.612 8.529 43 1H2 G 4 1H2 G 4 -0.483 8.103 8.635 44 2H2 G 4 2H2 G 4 -1.578 6.747 8.476 45 1H5* A 5 1H5' A 5 3.186 10.200 12.860 46 2H5* A 5 2H5' A 5 2.655 10.208 14.554 47 H4* A 5 H4' A 5 0.798 10.671 12.985 48 H3* A 5 H3' A 5 0.606 8.021 14.466 49 1H2* A 5 H2' A 5 -1.686 7.990 13.615 50 2HO* A 5 2HO' A 5 -2.474 9.732 12.434 51 H1* A 5 H1' A 5 -0.872 8.594 11.071 52 H8 A 5 H8 A 5 1.913 6.416 12.393 53 1H6 A 5 1H6 A 5 -1.773 1.579 11.273 54 2H6 A 5 2H6 A 5 -0.141 2.108 11.627 55 H2 A 5 H2 A 5 -4.281 5.293 11.117 56 1H5* G 6 1H5' G 6 -3.056 10.145 15.215 57 2H5* G 6 2H5' G 6 -3.561 9.920 16.897 58 H4* G 6 H4' G 6 -5.306 9.252 15.215 59 H3* G 6 H3' G 6 -4.111 7.015 16.904 60 1H2* G 6 H2' G 6 -5.881 5.612 16.066 61 2HO* G 6 2HO' G 6 -7.028 8.010 15.221 62 H1* G 6 H1' G 6 -5.346 6.424 13.481 63 H8 G 6 H8 G 6 -1.923 6.205 15.030 64 H1 G 6 H1 G 6 -4.629 0.472 13.987 65 1H2 G 6 1H2 G 6 -7.620 2.301 13.918 66 2H2 G 6 2H2 G 6 -6.875 0.719 13.874 67 1H5* A 7 1H5' A 7 -8.452 6.656 19.614 68 2H5* A 7 2H5' A 7 -6.899 6.078 18.972 69 H4* A 7 H4' A 7 -9.627 5.125 17.985 70 H3* A 7 H3' A 7 -7.572 3.928 19.876 71 1H2* A 7 H2' A 7 -8.369 1.767 19.141 72 2HO* A 7 2HO' A 7 -10.186 1.598 17.827 73 H1* A 7 H1' A 7 -8.461 2.533 16.467 74 H8 A 7 H8 A 7 -5.281 4.053 17.728 75 1H6 A 7 1H6 A 7 -2.676 -1.458 16.678 76 2H6 A 7 2H6 A 7 -2.397 0.251 16.942 77 H2 A 7 H2 A 7 -7.109 -2.044 16.793 78 1H5* A 8 1H5' A 8 -11.355 1.767 20.425 79 2H5* A 8 2H5' A 8 -11.565 1.375 22.142 80 H4* A 8 H4' A 8 -11.587 -0.649 20.668 81 H3* A 8 H3' A 8 -9.291 -0.392 22.647 82 1H2* A 8 H2' A 8 -8.705 -2.644 22.027 83 2HO* A 8 2HO' A 8 -10.854 -3.464 21.965 84 H1* A 8 H1' A 8 -9.144 -2.225 19.315 85 H8 A 8 H8 A 8 -7.388 0.772 20.977 86 1H6 A 8 1H6 A 8 -2.127 -2.176 19.637 87 2H6 A 8 2H6 A 8 -2.852 -0.677 20.182 88 H2 A 8 H2 A 8 -5.525 -5.031 18.969 89 1H5* G 9 1H5' G 9 -9.598 -4.235 25.938 90 2H5* G 9 2H5' G 9 -8.318 -3.308 25.122 91 H4* G 9 H4' G 9 -9.468 -5.964 24.138 92 H3* G 9 H3' G 9 -6.914 -5.162 25.570 93 1H2* G 9 H2' G 9 -5.793 -6.944 24.370 94 2HO* G 9 2HO' G 9 -7.644 -8.393 24.509 95 H1* G 9 H1' G 9 -6.872 -6.251 21.945 96 H8 G 9 H8 G 9 -6.576 -2.840 23.321 97 H1 G 9 H1 G 9 -0.822 -5.320 21.914 98 1H2 G 9 1H2 G 9 -2.467 -8.406 22.122 99 2H2 G 9 2H2 G 9 -0.939 -7.568 21.948 100 1H5* C 10 1H5' C 10 -6.589 -9.324 26.017 101 2H5* C 10 2H5' C 10 -6.215 -9.697 27.713 102 H4* C 10 H4' C 10 -4.425 -10.479 26.185 103 H3* C 10 H3' C 10 -3.660 -8.176 28.041 104 1H2* C 10 H2' C 10 -1.417 -8.495 27.266 105 2HO* C 10 2HO' C 10 -1.799 -10.872 27.312 106 H1* C 10 H1' C 10 -2.192 -8.894 24.595 107 1H4 C 10 1H4 C 10 -1.950 -2.307 25.581 108 2H4 C 10 2H4 C 10 -0.350 -2.789 25.055 109 H5 C 10 H5 C 10 -3.734 -3.960 26.080 110 H6 C 10 H6 C 10 -4.278 -6.287 26.089 111 H3T C 10 3HO' C 10 -2.693 -9.977 29.139 112 1H5* G 1 H5' G 1 11.431 -3.120 25.849 113 2H5* G 1 2H5' G 1 10.005 -2.396 23.500 114 H4* G 1 H4' G 1 9.893 -4.849 25.326 115 H3* G 1 H3' G 1 8.642 -4.257 22.624 116 1H2* G 1 H2' G 1 6.791 -5.575 23.257 117 2HO* G 1 2HO' G 1 6.882 -7.039 24.959 118 H1* G 1 H1' G 1 7.008 -4.884 26.040 119 H8 G 1 H8 G 1 6.568 -1.680 24.215 120 H1 G 1 H1 G 1 1.152 -5.093 24.787 121 1H2 G 1 1H2 G 1 3.320 -7.763 25.489 122 2H2 G 1 2H2 G 1 1.664 -7.246 25.257 123 1H5* C 2 1H5' C 2 7.564 -8.050 19.935 124 2H5* C 2 2H5' C 2 6.856 -6.519 20.494 125 H4* C 2 H4' C 2 6.114 -9.275 21.593 126 H3* C 2 H3' C 2 4.874 -7.470 19.493 127 1H2* C 2 H2' C 2 2.727 -8.340 20.147 128 2HO* C 2 2HO' C 2 3.402 -10.518 20.420 129 H1* C 2 H1' C 2 3.282 -8.173 22.860 130 1H4 C 2 1H4 C 2 1.677 -2.017 20.915 131 2H4 C 2 2H4 C 2 0.152 -2.840 21.166 132 H5 C 2 H5 C 2 3.852 -3.177 21.088 133 H6 C 2 H6 C 2 4.916 -5.279 21.501 134 1H5* U 3 1H5' U 3 2.151 -10.558 16.352 135 2H5* U 3 2H5' U 3 2.033 -8.848 16.817 136 H4* U 3 H4' U 3 0.597 -11.182 18.166 137 H3* U 3 H3' U 3 -0.238 -8.924 16.317 138 1H2* U 3 H2' U 3 -2.377 -8.897 17.431 139 2HO* U 3 2HO' U 3 -2.405 -11.248 17.707 140 H1* U 3 H1' U 3 -1.291 -8.952 19.949 141 H3 U 3 H3 U 3 -2.755 -4.658 19.039 142 H5 U 3 H5 U 3 1.376 -4.759 18.243 143 H6 U 3 H6 U 3 1.309 -7.139 18.374 144 1H5* U 4 1H5' U 4 -3.816 -11.146 16.273 145 2H5* U 4 2H5' U 4 -4.349 -11.322 14.589 146 H4* U 4 H4' U 4 -6.006 -10.091 15.992 147 H3* U 4 H3' U 4 -4.635 -8.498 13.792 148 1H2* U 4 H2' U 4 -6.194 -6.755 14.289 149 2HO* U 4 2HO' U 4 -8.045 -8.099 14.549 150 H1* U 4 H1' U 4 -6.027 -7.135 17.062 151 H3 U 4 H3 U 4 -4.337 -2.983 16.208 152 H5 U 4 H5 U 4 -1.172 -5.639 15.386 153 H6 U 4 H6 U 4 -2.720 -7.458 15.549 154 1H5* C 5 1H5' C 5 -8.448 -7.058 10.572 155 2H5* C 5 2H5' C 5 -6.887 -6.393 11.101 156 H4* C 5 H4' C 5 -9.596 -5.853 12.405 157 H3* C 5 H3' C 5 -7.676 -4.223 10.709 158 1H2* C 5 H2' C 5 -8.448 -2.261 11.892 159 2HO* C 5 2HO' C 5 -10.116 -2.456 13.431 160 H1* C 5 H1' C 5 -8.233 -3.467 14.370 161 1H4 C 5 1H4 C 5 -1.919 -2.194 12.951 162 2H4 C 5 2H4 C 5 -2.578 -0.671 13.498 163 H5 C 5 H5 C 5 -3.325 -4.182 12.518 164 H6 C 5 H6 C 5 -5.553 -5.044 12.586 165 1H5* U 6 1H5' U 6 -11.042 -1.712 10.797 166 2H5* U 6 2H5' U 6 -11.450 -1.216 9.143 167 H4* U 6 H4' U 6 -11.023 0.742 10.615 168 H3* U 6 H3' U 6 -9.001 0.246 8.395 169 1H2* U 6 H2' U 6 -8.060 2.359 8.953 170 2HO* U 6 2HO' U 6 -9.114 3.792 10.333 171 H1* U 6 H1' U 6 -8.408 1.990 11.724 172 H3 U 6 H3 U 6 -3.916 2.346 10.910 173 H5 U 6 H5 U 6 -4.874 -1.684 10.147 174 H6 U 6 H6 U 6 -7.195 -1.104 10.255 175 1H5* C 7 1H5' C 7 -9.166 4.221 5.229 176 2H5* C 7 2H5' C 7 -7.925 3.129 5.881 177 H4* C 7 H4' C 7 -8.668 5.858 7.033 178 H3* C 7 H3' C 7 -6.372 4.827 5.340 179 1H2* C 7 H2' C 7 -4.954 6.460 6.415 180 2HO* C 7 2HO' C 7 -7.346 7.401 7.632 181 H1* C 7 H1' C 7 -5.848 5.823 8.943 182 1H4 C 7 1H4 C 7 -2.008 0.613 7.789 183 2H4 C 7 2H4 C 7 -0.894 1.916 8.136 184 H5 C 7 H5 C 7 -4.416 0.993 7.402 185 H6 C 7 H6 C 7 -6.154 2.626 7.407 186 1H5* U 8 1H5' U 8 -5.837 9.041 5.175 187 2H5* U 8 2H5' U 8 -5.573 9.534 3.490 188 H4* U 8 H4' U 8 -3.693 10.222 4.952 189 H3* U 8 H3' U 8 -3.043 8.041 2.929 190 1H2* U 8 H2' U 8 -0.748 8.417 3.538 191 2HO* U 8 2HO' U 8 -0.169 10.133 4.875 192 H1* U 8 H1' U 8 -1.352 8.618 6.265 193 H3 U 8 H3 U 8 1.182 4.861 5.686 194 H5 U 8 H5 U 8 -2.764 3.680 4.806 195 H6 U 8 H6 U 8 -3.400 5.988 4.791 196 1H5* U 9 1H5' U 9 -0.202 11.302 2.291 197 2H5* U 9 2H5' U 9 0.105 11.456 0.552 198 H4* U 9 H4' U 9 2.187 11.048 1.879 199 H3* U 9 H3' U 9 1.353 8.834 -0.036 200 1H2* U 9 H2' U 9 3.518 7.901 0.407 201 2HO* U 9 2HO' U 9 5.088 9.064 1.524 202 H1* U 9 H1' U 9 3.413 8.591 3.148 203 H3 U 9 H3 U 9 3.722 4.034 2.946 204 H5 U 9 H5 U 9 -0.324 4.878 2.157 205 H6 U 9 H6 U 9 0.250 7.196 1.937 206 1H5* C 10 1H5' C 10 5.445 10.164 -1.103 207 2H5* C 10 2H5' C 10 5.652 10.015 -2.858 208 H4* C 10 H4' C 10 7.326 8.685 -1.532 209 H3* C 10 H3' C 10 5.385 7.125 -3.299 210 1H2* C 10 H2' C 10 6.664 5.193 -2.763 211 2HO* C 10 2HO' C 10 8.658 6.456 -3.111 212 H1* C 10 H1' C 10 7.236 6.081 -0.099 213 1H4 C 10 1H4 C 10 1.686 2.368 0.026 214 2H4 C 10 2H4 C 10 3.008 1.307 0.463 215 H5 C 10 H5 C 10 2.058 4.685 -0.784 216 H6 C 10 H6 C 10 3.721 6.361 -1.194 217 H3T C 10 3HO' C 10 8.089 7.982 -3.596 No H/Q in entry = 217 Start of MODEL 10 1 1H5* G 1 H5' G 1 8.205 -9.848 2.753 2 2H5* G 1 2H5' G 1 7.577 -7.787 3.532 3 H4* G 1 H4' G 1 10.279 -7.041 2.304 4 H3* G 1 H3' G 1 8.389 -5.508 4.125 5 1H2* G 1 H2' G 1 9.313 -3.510 3.065 6 2HO* G 1 2HO' G 1 11.003 -3.695 1.592 7 H1* G 1 H1' G 1 9.067 -4.552 0.556 8 H8 G 1 H8 G 1 5.984 -5.817 2.288 9 H1 G 1 H1 G 1 5.700 0.422 0.759 10 1H2 G 1 1H2 G 1 9.178 0.100 0.322 11 2H2 G 1 2H2 G 1 7.798 1.173 0.299 12 1H5* A 2 1H5' A 2 12.030 -3.226 4.185 13 2H5* A 2 2H5' A 2 12.345 -2.683 5.844 14 H4* A 2 H4' A 2 12.170 -0.795 4.212 15 H3* A 2 H3' A 2 10.014 -0.981 6.328 16 1H2* A 2 H2' A 2 9.396 1.284 5.582 17 2HO* A 2 2HO' A 2 11.715 1.850 5.281 18 H1* A 2 H1' A 2 9.733 0.619 2.892 19 H8 A 2 H8 A 2 7.784 -2.243 4.370 20 1H6 A 2 1H6 A 2 2.808 1.412 3.789 21 2H6 A 2 2H6 A 2 3.372 -0.219 4.103 22 H2 A 2 H2 A 2 6.451 3.940 3.230 23 1H5* A 3 1H5' A 3 11.834 3.201 6.628 24 2H5* A 3 2H5' A 3 11.827 3.587 8.351 25 H4* A 3 H4' A 3 10.658 5.276 6.892 26 H3* A 3 H3' A 3 9.014 3.835 8.999 27 1H2* A 3 H2' A 3 7.307 5.475 8.510 28 2HO* A 3 2HO' A 3 8.709 7.304 8.419 29 H1* A 3 H1' A 3 7.891 5.478 5.734 30 H8 A 3 H8 A 3 7.528 1.981 7.186 31 1H6 A 3 1H6 A 3 1.445 2.608 6.276 32 2H6 A 3 2H6 A 3 2.746 1.509 6.684 33 H2 A 3 H2 A 3 3.358 6.622 5.676 34 1H5* G 4 1H5' G 4 7.490 7.373 12.357 35 2H5* G 4 2H5' G 4 6.764 6.011 11.472 36 H4* G 4 H4' G 4 6.593 8.942 10.565 37 H3* G 4 H3' G 4 4.648 6.999 11.864 38 1H2* G 4 H2' G 4 2.872 8.236 10.804 39 2HO* G 4 2HO' G 4 4.829 10.169 10.380 40 H1* G 4 H1' G 4 4.189 8.099 8.402 41 H8 G 4 H8 G 4 5.229 4.836 9.772 42 H1 G 4 H1 G 4 -1.091 4.948 8.588 43 1H2 G 4 1H2 G 4 -0.637 8.430 8.445 44 2H2 G 4 2H2 G 4 -1.775 7.103 8.388 45 1H5* A 5 1H5' A 5 2.446 10.769 14.584 46 2H5* A 5 2H5' A 5 2.612 9.129 13.921 47 H4* A 5 H4' A 5 0.760 11.276 12.786 48 H3* A 5 H3' A 5 0.302 8.803 14.496 49 1H2* A 5 H2' A 5 -1.904 8.702 13.459 50 2HO* A 5 2HO' A 5 -2.090 11.080 13.404 51 H1* A 5 H1' A 5 -0.874 9.069 10.933 52 H8 A 5 H8 A 5 1.834 7.021 12.475 53 1H6 A 5 1H6 A 5 -1.742 2.060 11.577 54 2H6 A 5 2H6 A 5 -0.127 2.641 11.923 55 H2 A 5 H2 A 5 -4.324 5.705 11.193 56 1H5* G 6 1H5' G 6 -3.456 10.775 14.815 57 2H5* G 6 2H5' G 6 -3.937 10.788 16.521 58 H4* G 6 H4' G 6 -5.617 9.675 15.060 59 H3* G 6 H3' G 6 -4.182 7.899 17.070 60 1H2* G 6 H2' G 6 -5.814 6.223 16.490 61 2HO* G 6 2HO' G 6 -7.623 7.640 16.421 62 H1* G 6 H1' G 6 -5.698 6.811 13.758 63 H8 G 6 H8 G 6 -2.135 6.816 15.017 64 H1 G 6 H1 G 6 -4.591 0.921 14.243 65 1H2 G 6 1H2 G 6 -7.671 2.591 14.210 66 2H2 G 6 2H2 G 6 -6.844 1.050 14.170 67 1H5* A 7 1H5' A 7 -7.630 6.314 20.454 68 2H5* A 7 2H5' A 7 -6.232 5.588 19.633 69 H4* A 7 H4' A 7 -9.144 5.337 18.748 70 H3* A 7 H3' A 7 -7.229 3.528 20.242 71 1H2* A 7 H2' A 7 -8.246 1.624 19.156 72 2HO* A 7 2HO' A 7 -10.142 3.509 18.177 73 H1* A 7 H1' A 7 -8.175 2.720 16.665 74 H8 A 7 H8 A 7 -5.075 4.241 18.003 75 1H6 A 7 1H6 A 7 -2.254 -1.127 16.856 76 2H6 A 7 2H6 A 7 -2.051 0.575 17.214 77 H2 A 7 H2 A 7 -6.665 -1.874 16.774 78 1H5* A 8 1H5' A 8 -11.033 1.583 20.673 79 2H5* A 8 2H5' A 8 -11.231 1.000 22.339 80 H4* A 8 H4' A 8 -11.345 -0.834 20.668 81 H3* A 8 H3' A 8 -8.916 -0.897 22.502 82 1H2* A 8 H2' A 8 -8.558 -3.133 21.569 83 2HO* A 8 2HO' A 8 -10.882 -3.582 21.440 84 H1* A 8 H1' A 8 -8.886 -2.250 18.998 85 H8 A 8 H8 A 8 -7.178 0.575 20.931 86 1H6 A 8 1H6 A 8 -1.891 -2.362 19.677 87 2H6 A 8 2H6 A 8 -2.624 -0.891 20.284 88 H2 A 8 H2 A 8 -5.280 -5.129 18.694 89 1H5* G 9 1H5' G 9 -10.882 -4.831 22.964 90 2H5* G 9 2H5' G 9 -10.690 -5.326 24.655 91 H4* G 9 H4' G 9 -9.729 -6.937 22.995 92 H3* G 9 H3' G 9 -7.794 -5.610 24.926 93 1H2* G 9 H2' G 9 -6.172 -7.211 24.110 94 2HO* G 9 2HO' G 9 -8.356 -8.423 22.746 95 H1* G 9 H1' G 9 -6.916 -6.865 21.459 96 H8 G 9 H8 G 9 -6.899 -3.441 23.123 97 H1 G 9 H1 G 9 -1.015 -5.711 21.927 98 1H2 G 9 1H2 G 9 -2.649 -8.802 21.625 99 2H2 G 9 2H2 G 9 -1.118 -7.954 21.673 100 1H5* C 10 1H5' C 10 -7.180 -9.903 25.333 101 2H5* C 10 2H5' C 10 -6.915 -10.290 27.043 102 H4* C 10 H4' C 10 -5.017 -10.999 25.584 103 H3* C 10 H3' C 10 -4.407 -8.799 27.607 104 1H2* C 10 H2' C 10 -2.104 -9.134 27.015 105 2HO* C 10 2HO' C 10 -1.535 -10.868 25.617 106 H1* C 10 H1' C 10 -2.688 -9.391 24.268 107 1H4 C 10 1H4 C 10 -2.267 -2.895 25.728 108 2H4 C 10 2H4 C 10 -0.661 -3.392 25.237 109 H5 C 10 H5 C 10 -4.122 -4.505 26.031 110 H6 C 10 H6 C 10 -4.750 -6.808 25.859 111 H3T C 10 3HO' C 10 -3.969 -11.615 27.608 112 1H5* G 1 H5' G 1 9.435 -1.528 23.523 113 2H5* G 1 2H5' G 1 10.408 -3.570 23.181 114 H4* G 1 H4' G 1 9.614 -5.444 24.607 115 H3* G 1 H3' G 1 7.533 -4.282 22.719 116 1H2* G 1 H2' G 1 6.204 -6.218 23.325 117 2HO* G 1 2HO' G 1 7.072 -7.840 24.625 118 H1* G 1 H1' G 1 6.749 -5.933 26.025 119 H8 G 1 H8 G 1 6.356 -2.396 24.843 120 H1 G 1 H1 G 1 0.783 -5.597 24.928 121 1H2 G 1 1H2 G 1 2.818 -8.440 25.249 122 2H2 G 1 2H2 G 1 1.191 -7.815 25.092 123 1H5* C 2 1H5' C 2 7.564 -8.513 21.918 124 2H5* C 2 2H5' C 2 7.461 -8.780 20.168 125 H4* C 2 H4' C 2 5.619 -9.888 21.443 126 H3* C 2 H3' C 2 4.794 -7.653 19.554 127 1H2* C 2 H2' C 2 2.543 -8.442 19.943 128 2HO* C 2 2HO' C 2 2.157 -10.324 21.100 129 H1* C 2 H1' C 2 2.969 -8.733 22.686 130 1H4 C 2 1H4 C 2 1.587 -2.329 21.492 131 2H4 C 2 2H4 C 2 0.040 -3.129 21.679 132 H5 C 2 H5 C 2 3.726 -3.573 21.441 133 H6 C 2 H6 C 2 4.722 -5.741 21.590 134 1H5* U 3 1H5' U 3 2.545 -11.254 18.458 135 2H5* U 3 2H5' U 3 2.320 -11.296 16.701 136 H4* U 3 H4' U 3 0.182 -11.355 18.028 137 H3* U 3 H3' U 3 0.601 -8.956 16.205 138 1H2* U 3 H2' U 3 -1.735 -8.498 16.666 139 2HO* U 3 2HO' U 3 -2.337 -10.778 16.602 140 H1* U 3 H1' U 3 -1.472 -9.097 19.374 141 H3 U 3 H3 U 3 -2.441 -4.626 18.926 142 H5 U 3 H5 U 3 1.723 -4.916 18.371 143 H6 U 3 H6 U 3 1.498 -7.293 18.258 144 1H5* U 4 1H5' U 4 -3.260 -10.907 14.909 145 2H5* U 4 2H5' U 4 -3.466 -10.537 13.191 146 H4* U 4 H4' U 4 -5.285 -9.682 14.761 147 H3* U 4 H3' U 4 -3.780 -7.671 13.052 148 1H2* U 4 H2' U 4 -5.499 -6.116 13.789 149 2HO* U 4 2HO' U 4 -7.209 -7.732 13.687 150 H1* U 4 H1' U 4 -5.385 -7.009 16.426 151 H3 U 4 H3 U 4 -3.832 -2.703 16.272 152 H5 U 4 H5 U 4 -0.525 -5.105 15.250 153 H6 U 4 H6 U 4 -1.996 -6.978 15.077 154 1H5* C 5 1H5' C 5 -8.224 -7.372 12.106 155 2H5* C 5 2H5' C 5 -8.369 -6.731 10.464 156 H4* C 5 H4' C 5 -9.428 -5.357 12.347 157 H3* C 5 H3' C 5 -7.361 -4.075 10.531 158 1H2* C 5 H2' C 5 -8.009 -1.991 11.586 159 2HO* C 5 2HO' C 5 -10.108 -3.485 12.788 160 H1* C 5 H1' C 5 -8.106 -3.135 14.137 161 1H4 C 5 1H4 C 5 -1.740 -1.595 13.203 162 2H4 C 5 2H4 C 5 -2.481 -0.164 13.880 163 H5 C 5 H5 C 5 -3.053 -3.538 12.424 164 H6 C 5 H6 C 5 -5.246 -4.482 12.302 165 1H5* U 6 1H5' U 6 -10.905 -1.533 10.431 166 2H5* U 6 2H5' U 6 -11.132 -0.921 8.784 167 H4* U 6 H4' U 6 -10.920 0.884 10.496 168 H3* U 6 H3' U 6 -8.728 0.716 8.396 169 1H2* U 6 H2' U 6 -7.993 2.850 9.239 170 2HO* U 6 2HO' U 6 -10.417 2.855 10.731 171 H1* U 6 H1' U 6 -8.393 2.117 11.905 172 H3 U 6 H3 U 6 -3.906 2.734 11.313 173 H5 U 6 H5 U 6 -4.665 -1.211 10.045 174 H6 U 6 H6 U 6 -7.008 -0.716 10.077 175 1H5* C 7 1H5' C 7 -10.179 4.795 8.263 176 2H5* C 7 2H5' C 7 -10.256 5.322 6.575 177 H4* C 7 H4' C 7 -8.770 6.762 7.993 178 H3* C 7 H3' C 7 -7.447 5.176 5.761 179 1H2* C 7 H2' C 7 -5.483 6.463 6.217 180 2HO* C 7 2HO' C 7 -6.548 8.495 6.436 181 H1* C 7 H1' C 7 -5.938 6.451 9.019 182 1H4 C 7 1H4 C 7 -2.386 0.990 7.973 183 2H4 C 7 2H4 C 7 -1.232 2.267 8.290 184 H5 C 7 H5 C 7 -4.789 1.442 7.570 185 H6 C 7 H6 C 7 -6.479 3.146 7.568 186 1H5* U 8 1H5' U 8 -5.600 8.470 2.382 187 2H5* U 8 2H5' U 8 -5.100 6.935 3.128 188 H4* U 8 H4' U 8 -4.240 9.716 4.067 189 H3* U 8 H3' U 8 -2.892 7.490 2.504 190 1H2* U 8 H2' U 8 -0.802 8.259 3.441 191 2HO* U 8 2HO' U 8 -0.764 10.119 4.746 192 H1* U 8 H1' U 8 -1.860 8.472 5.997 193 H3 U 8 H3 U 8 0.966 4.827 5.764 194 H5 U 8 H5 U 8 -2.907 3.394 4.931 195 H6 U 8 H6 U 8 -3.652 5.654 4.712 196 1H5* U 9 1H5' U 9 -0.278 10.787 1.980 197 2H5* U 9 2H5' U 9 0.110 10.958 0.258 198 H4* U 9 H4' U 9 2.156 10.710 1.634 199 H3* U 9 H3' U 9 1.487 8.402 -0.236 200 1H2* U 9 H2' U 9 3.606 7.484 0.313 201 2HO* U 9 2HO' U 9 4.178 10.048 1.408 202 H1* U 9 H1' U 9 3.479 8.293 3.021 203 H3 U 9 H3 U 9 3.718 3.730 3.102 204 H5 U 9 H5 U 9 -0.316 4.602 2.278 205 H6 U 9 H6 U 9 0.305 6.884 1.887 206 1H5* C 10 1H5' C 10 4.940 7.972 -3.842 207 2H5* C 10 2H5' C 10 3.899 6.923 -2.853 208 H4* C 10 H4' C 10 6.815 7.620 -2.271 209 H3* C 10 H3' C 10 5.392 5.107 -3.250 210 1H2* C 10 H2' C 10 7.080 3.827 -2.118 211 2HO* C 10 2HO' C 10 8.705 5.483 -2.752 212 H1* C 10 H1' C 10 6.973 5.366 0.199 213 1H4 C 10 1H4 C 10 1.575 1.499 0.473 214 2H4 C 10 2H4 C 10 2.909 0.485 0.984 215 H5 C 10 H5 C 10 1.924 3.769 -0.472 216 H6 C 10 H6 C 10 3.564 5.432 -0.987 217 H3T C 10 3HO' C 10 7.343 5.028 -4.505 No H/Q in entry = 217
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