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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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11638 |
1rrd ![]() ![]() |
cing | 1-original | 22 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H5* G 1 H5' G 1 5.274 -9.615 -0.682 2 2H5* G 1 2H5' G 1 5.217 -9.164 1.570 3 H4* G 1 H4' G 1 7.737 -8.291 0.063 4 H3* G 1 H3' G 1 6.374 -7.199 2.547 5 1H2* G 1 H2' G 1 7.326 -5.073 1.933 6 2HO* G 1 2HO' G 1 9.413 -5.868 1.388 7 H1* G 1 H1' G 1 6.915 -5.557 -0.838 8 H8 G 1 H8 G 1 3.710 -6.236 1.046 9 H1 G 1 H1 G 1 4.913 0.025 0.175 10 1H2 G 1 1H2 G 1 8.158 -1.094 -0.613 11 2H2 G 1 2H2 G 1 7.103 0.284 -0.400 12 1H5* A 2 1H5' A 2 9.778 -4.871 5.482 13 2H5* A 2 2H5' A 2 8.107 -4.589 4.946 14 H4* A 2 H4' A 2 10.607 -3.324 3.720 15 H3* A 2 H3' A 2 8.393 -2.348 5.533 16 1H2* A 2 H2' A 2 8.766 -0.112 4.556 17 2HO* A 2 2HO' A 2 11.103 -0.477 4.342 18 H1* A 2 H1' A 2 8.656 -1.095 2.008 19 H8 A 2 H8 A 2 6.278 -3.392 3.742 20 1H6 A 2 1H6 A 2 2.117 1.178 3.598 21 2H6 A 2 2H6 A 2 2.381 -0.538 3.837 22 H2 A 2 H2 A 2 6.132 2.954 2.729 23 1H5* A 3 1H5' A 3 11.009 0.995 5.743 24 2H5* A 3 2H5' A 3 11.299 1.333 7.457 25 H4* A 3 H4' A 3 10.528 3.332 6.288 26 H3* A 3 H3' A 3 8.482 2.190 8.233 27 1H2* A 3 H2' A 3 7.376 4.334 7.925 28 2HO* A 3 2HO' A 3 9.293 5.609 7.890 29 H1* A 3 H1' A 3 7.716 4.282 5.179 30 H8 A 3 H8 A 3 6.936 0.784 6.432 31 1H6 A 3 1H6 A 3 0.968 2.378 6.301 32 2H6 A 3 2H6 A 3 2.117 1.067 6.469 33 H2 A 3 H2 A 3 3.344 6.114 5.819 34 1H5* G 4 1H5' G 4 9.643 6.320 9.732 35 2H5* G 4 2H5' G 4 9.286 6.380 11.468 36 H4* G 4 H4' G 4 8.033 8.031 9.976 37 H3* G 4 H3' G 4 6.395 6.089 11.646 38 1H2* G 4 H2' G 4 4.502 7.514 10.970 39 2HO* G 4 2HO' G 4 5.895 9.477 10.998 40 H1* G 4 H1' G 4 5.276 7.450 8.329 41 H8 G 4 H8 G 4 6.052 3.966 9.672 42 H1 G 4 H1 G 4 -0.227 5.143 9.005 43 1H2 G 4 1H2 G 4 0.870 8.525 8.846 44 2H2 G 4 2H2 G 4 -0.511 7.463 8.930 45 1H5* A 5 1H5' A 5 4.786 10.119 12.463 46 2H5* A 5 2H5' A 5 4.487 10.224 14.203 47 H4* A 5 H4' A 5 2.499 10.778 12.819 48 H3* A 5 H3' A 5 2.273 8.311 14.576 49 1H2* A 5 H2' A 5 -0.109 8.463 14.055 50 2HO* A 5 2HO' A 5 -0.237 10.760 14.146 51 H1* A 5 H1' A 5 0.341 8.873 11.375 52 H8 A 5 H8 A 5 2.971 6.420 12.546 53 1H6 A 5 1H6 A 5 -1.307 1.983 12.101 54 2H6 A 5 2H6 A 5 0.394 2.347 12.308 55 H2 A 5 H2 A 5 -3.418 5.885 11.731 56 1H5* G 6 1H5' G 6 -0.807 11.356 15.951 57 2H5* G 6 2H5' G 6 -1.182 11.029 17.654 58 H4* G 6 H4' G 6 -3.124 10.846 16.015 59 H3* G 6 H3' G 6 -2.392 8.393 17.653 60 1H2* G 6 H2' G 6 -4.513 7.488 16.785 61 2HO* G 6 2HO' G 6 -5.530 9.663 16.809 62 H1* G 6 H1' G 6 -3.875 8.179 14.210 63 H8 G 6 H8 G 6 -0.555 7.187 15.802 64 H1 G 6 H1 G 6 -4.431 2.200 14.687 65 1H2 G 6 1H2 G 6 -6.904 4.701 14.291 66 2H2 G 6 2H2 G 6 -6.567 2.987 14.319 67 1H5* A 7 1H5' A 7 -6.680 8.932 18.214 68 2H5* A 7 2H5' A 7 -7.055 8.654 19.920 69 H4* A 7 H4' A 7 -8.353 7.218 18.347 70 H3* A 7 H3' A 7 -6.468 5.796 20.257 71 1H2* A 7 H2' A 7 -7.672 3.778 19.553 72 2HO* A 7 2HO' A 7 -9.737 4.946 19.387 73 H1* A 7 H1' A 7 -7.475 4.436 16.893 74 H8 A 7 H8 A 7 -4.213 5.661 18.267 75 1H6 A 7 1H6 A 7 -2.241 -0.191 18.102 76 2H6 A 7 2H6 A 7 -1.781 1.495 18.214 77 H2 A 7 H2 A 7 -6.700 -0.246 17.706 78 1H5* A 8 1H5' A 8 -10.603 4.253 20.962 79 2H5* A 8 2H5' A 8 -10.767 3.904 22.689 80 H4* A 8 H4' A 8 -11.201 1.943 21.160 81 H3* A 8 H3' A 8 -8.911 1.729 23.147 82 1H2* A 8 H2' A 8 -8.914 -0.642 22.535 83 2HO* A 8 2HO' A 8 -11.246 -0.761 22.345 84 H1* A 8 H1' A 8 -9.027 -0.085 19.843 85 H8 A 8 H8 A 8 -6.796 2.612 21.288 86 1H6 A 8 1H6 A 8 -2.218 -1.525 20.974 87 2H6 A 8 2H6 A 8 -2.640 0.161 21.189 88 H2 A 8 H2 A 8 -6.079 -3.730 20.461 89 1H5* G 9 1H5' G 9 -11.776 -1.617 24.021 90 2H5* G 9 2H5' G 9 -11.720 -1.927 25.765 91 H4* G 9 H4' G 9 -11.090 -3.905 24.318 92 H3* G 9 H3' G 9 -8.995 -2.797 26.220 93 1H2* G 9 H2' G 9 -7.724 -4.789 25.657 94 2HO* G 9 2HO' G 9 -8.646 -6.387 24.339 95 H1* G 9 H1' G 9 -8.232 -4.540 22.950 96 H8 G 9 H8 G 9 -7.638 -1.036 24.331 97 H1 G 9 H1 G 9 -2.261 -4.479 23.699 98 1H2 G 9 1H2 G 9 -4.464 -7.219 23.465 99 2H2 G 9 2H2 G 9 -2.799 -6.690 23.551 100 1H5* C 10 1H5' C 10 -9.211 -7.020 27.061 101 2H5* C 10 2H5' C 10 -9.120 -7.275 28.813 102 H4* C 10 H4' C 10 -7.297 -8.446 27.583 103 H3* C 10 H3' C 10 -6.435 -6.181 29.439 104 1H2* C 10 H2' C 10 -4.192 -6.934 29.048 105 2HO* C 10 2HO' C 10 -5.001 -9.201 29.134 106 H1* C 10 H1' C 10 -4.629 -7.388 26.302 107 1H4 C 10 1H4 C 10 -3.262 -0.912 27.176 108 2H4 C 10 2H4 C 10 -1.722 -1.703 26.910 109 H5 C 10 H5 C 10 -5.375 -2.172 27.446 110 H6 C 10 H6 C 10 -6.354 -4.353 27.431 111 H3T C 10 3HO' C 10 -5.977 -8.037 30.758 112 1H5* G 1 H5' G 1 10.416 -4.114 27.459 113 2H5* G 1 2H5' G 1 8.886 -3.713 25.802 114 H4* G 1 H4' G 1 7.700 -6.288 26.957 115 H3* G 1 H3' G 1 7.335 -4.872 24.323 116 1H2* G 1 1H2' G 1 4.910 -6.328 25.188 117 2H2* G 1 2H2' G 1 5.127 -4.644 24.603 118 H1* G 1 H1' G 1 5.154 -5.787 27.380 119 H8 G 1 H8 G 1 5.403 -2.035 26.571 120 H1 G 1 H1 G 1 -0.638 -4.168 27.118 121 1H2 G 1 1H2 G 1 0.878 -7.324 27.415 122 2H2 G 1 2H2 G 1 -0.620 -6.424 27.347 123 1H5* C 2 1H5' C 2 5.318 -9.174 24.744 124 2H5* C 2 2H5' C 2 5.247 -9.880 23.117 125 H4* C 2 H4' C 2 3.123 -10.171 24.310 126 H3* C 2 H3' C 2 2.945 -8.196 21.988 127 1H2* C 2 1H2' C 2 0.765 -9.724 23.490 128 2H2* C 2 2H2' C 2 0.541 -8.302 22.432 129 H1* C 2 H1' C 2 0.861 -8.252 25.191 130 1H4 C 2 1H4 C 2 1.025 -1.869 23.478 131 2H4 C 2 2H4 C 2 -0.662 -2.289 23.707 132 H5 C 2 H5 C 2 2.812 -3.608 23.418 133 H6 C 2 H6 C 2 3.245 -5.968 23.667 134 1H5* T 3 1H5' T 3 -0.217 -11.036 21.974 135 2H5* T 3 2H5' T 3 -0.503 -11.786 20.401 136 H4* T 3 H4' T 3 -2.550 -10.770 21.541 137 H3* T 3 H3' T 3 -1.861 -10.719 18.777 138 1H2* T 3 1H2' T 3 -3.287 -8.379 18.515 139 2H2* T 3 2H2' T 3 -1.514 -8.418 18.711 140 H1* T 3 H1' T 3 -3.635 -8.098 20.874 141 H3 T 3 H3 T 3 -3.089 -3.557 20.665 142 1H5M T 3 1H5M T 3 1.583 -5.036 19.383 143 2H5M T 3 2H5M T 3 1.594 -3.993 20.817 144 3H5M T 3 3H5M T 3 1.823 -5.746 20.988 145 H6 T 3 H6 T 3 -0.038 -7.253 20.424 146 1H5* T 4 1H5' T 4 -6.079 -9.881 16.010 147 2H5* T 4 2H5' T 4 -4.539 -9.006 16.201 148 H4* T 4 H4' T 4 -7.273 -7.996 17.098 149 H3* T 4 H3' T 4 -5.991 -7.925 14.503 150 1H2* T 4 1H2' T 4 -6.010 -5.165 14.722 151 2H2* T 4 2H2' T 4 -4.589 -6.184 15.023 152 H1* T 4 H1' T 4 -6.649 -5.229 17.082 153 H3 T 4 H3 T 4 -4.006 -1.567 17.841 154 1H5M T 4 1H5M T 4 -0.527 -4.871 16.183 155 2H5M T 4 2H5M T 4 -0.098 -4.165 17.752 156 3H5M T 4 3H5M T 4 -0.719 -5.825 17.668 157 H6 T 4 H6 T 4 -3.049 -6.198 16.982 158 1H5* C 5 1H5' C 5 -9.888 -4.857 15.114 159 2H5* C 5 2H5' C 5 -10.513 -4.685 13.461 160 H4* C 5 H4' C 5 -10.633 -2.561 14.672 161 H3* C 5 H3' C 5 -8.530 -2.564 12.455 162 1H2* C 5 1H2' C 5 -9.906 -0.259 13.918 163 2H2* C 5 2H2' C 5 -8.419 -0.163 12.933 164 H1* C 5 H1' C 5 -8.528 -0.536 15.688 165 1H4 C 5 1H4 C 5 -2.111 -1.327 14.589 166 2H4 C 5 2H4 C 5 -2.402 0.390 14.814 167 H5 C 5 H5 C 5 -4.013 -2.927 14.212 168 H6 C 5 H6 C 5 -6.426 -3.108 14.205 169 1H5* T 6 1H5' T 6 -10.942 0.950 12.317 170 2H5* T 6 2H5' T 6 -11.596 1.239 10.701 171 H4* T 6 H4' T 6 -10.503 3.253 11.688 172 H3* T 6 H3' T 6 -10.179 2.239 9.051 173 1H2* T 6 1H2' T 6 -7.652 3.323 8.914 174 2H2* T 6 2H2' T 6 -7.965 1.621 9.313 175 H1* T 6 H1' T 6 -7.557 3.957 11.259 176 H3 T 6 H3 T 6 -3.213 2.877 11.860 177 1H5M T 6 1H5M T 6 -4.104 -1.737 11.601 178 2H5M T 6 2H5M T 6 -5.877 -1.793 11.536 179 3H5M T 6 3H5M T 6 -4.941 -1.531 10.051 180 H6 T 6 H6 T 6 -7.124 0.243 10.985 181 1H5* C 7 1H5' C 7 -8.872 6.944 9.740 182 2H5* C 7 2H5' C 7 -9.233 7.731 8.188 183 H4* C 7 H4' C 7 -7.175 8.597 9.159 184 H3* C 7 H3' C 7 -6.733 6.929 6.637 185 1H2* C 7 1H2' C 7 -4.927 8.948 8.021 186 2H2* C 7 2H2' C 7 -4.438 7.727 6.834 187 H1* C 7 H1' C 7 -4.304 7.535 9.473 188 1H4 C 7 1H4 C 7 -2.331 1.446 8.926 189 2H4 C 7 2H4 C 7 -0.936 2.508 9.063 190 H5 C 7 H5 C 7 -4.632 2.396 8.451 191 H6 C 7 H6 C 7 -5.874 4.472 8.257 192 1H5* T 8 1H5' T 8 -4.396 10.637 6.682 193 2H5* T 8 2H5' T 8 -4.425 11.401 5.087 194 H4* T 8 H4' T 8 -2.074 10.958 5.803 195 H3* T 8 H3' T 8 -3.277 10.010 3.320 196 1H2* T 8 1H2' T 8 -0.949 8.495 3.222 197 2H2* T 8 2H2' T 8 -2.577 7.884 3.603 198 H1* T 8 H1' T 8 -0.367 8.795 5.492 199 H3 T 8 H3 T 8 0.834 4.463 6.089 200 1H5M T 8 1H5M T 8 -4.559 4.528 5.669 201 2H5M T 8 2H5M T 8 -3.788 3.802 4.250 202 3H5M T 8 3H5M T 8 -3.650 3.009 5.826 203 H6 T 8 H6 T 8 -3.384 6.638 5.505 204 1H5* T 9 1H5' T 9 1.251 10.852 3.879 205 2H5* T 9 2H5' T 9 1.883 11.731 2.470 206 H4* T 9 H4' T 9 3.535 10.129 3.366 207 H3* T 9 H3' T 9 2.570 10.077 0.588 208 1H2* T 9 1H2' T 9 3.973 7.621 0.596 209 2H2* T 9 2H2' T 9 2.207 7.819 0.562 210 H1* T 9 H1' T 9 4.051 7.512 2.973 211 H3 T 9 H3 T 9 3.146 3.047 3.060 212 1H5M T 9 1H5M T 9 -1.484 3.854 2.865 213 2H5M T 9 2H5M T 9 -1.584 5.624 2.813 214 3H5M T 9 3H5M T 9 -1.281 4.708 1.325 215 H6 T 9 H6 T 9 0.421 6.929 2.347 216 1H5* C 10 1H5' C 10 6.899 8.414 1.451 217 2H5* C 10 2H5' C 10 7.965 9.026 0.169 218 H4* C 10 H4' C 10 8.517 6.737 0.638 219 H3* C 10 H3' C 10 7.645 7.555 -2.031 220 1H2* C 10 1H2' C 10 7.285 4.863 -2.521 221 2H2* C 10 2H2' C 10 5.948 5.988 -2.132 222 H1* C 10 H1' C 10 7.583 4.311 -0.183 223 1H4 C 10 1H4 C 10 1.250 2.120 0.229 224 2H4 C 10 2H4 C 10 2.311 0.734 0.384 225 H5 C 10 H5 C 10 2.118 4.396 -0.313 226 H6 C 10 H6 C 10 4.143 5.698 -0.591 227 H3T C 10 3HO' C 10 9.295 6.048 -2.566 No H/Q in entry = 227 Start of MODEL 2 1 1H5* G 1 H5' G 1 4.447 -9.864 1.822 2 2H5* G 1 2H5' G 1 6.691 -9.905 1.371 3 H4* G 1 H4' G 1 7.540 -8.215 -0.250 4 H3* G 1 H3' G 1 6.382 -7.063 2.316 5 1H2* G 1 H2' G 1 7.322 -4.974 1.586 6 2HO* G 1 2HO' G 1 9.336 -5.836 0.887 7 H1* G 1 H1' G 1 6.655 -5.439 -1.118 8 H8 G 1 H8 G 1 3.605 -6.213 0.965 9 H1 G 1 H1 G 1 4.735 0.090 0.343 10 1H2 G 1 1H2 G 1 7.900 -0.971 -0.779 11 2H2 G 1 2H2 G 1 6.868 0.389 -0.403 12 1H5* A 2 1H5' A 2 9.930 -4.819 5.011 13 2H5* A 2 2H5' A 2 8.237 -4.510 4.568 14 H4* A 2 H4' A 2 10.677 -3.255 3.220 15 H3* A 2 H3' A 2 8.673 -2.317 5.275 16 1H2* A 2 H2' A 2 8.936 -0.057 4.386 17 2HO* A 2 2HO' A 2 11.000 -1.216 2.799 18 H1* A 2 H1' A 2 8.639 -0.883 1.794 19 H8 A 2 H8 A 2 6.355 -3.256 3.530 20 1H6 A 2 1H6 A 2 2.247 1.342 3.921 21 2H6 A 2 2H6 A 2 2.509 -0.387 4.037 22 H2 A 2 H2 A 2 6.213 3.153 2.916 23 1H5* A 3 1H5' A 3 11.223 0.912 5.389 24 2H5* A 3 2H5' A 3 11.732 1.223 7.057 25 H4* A 3 H4' A 3 10.699 3.215 6.013 26 H3* A 3 H3' A 3 9.092 1.967 8.276 27 1H2* A 3 H2' A 3 7.779 3.979 8.183 28 2HO* A 3 2HO' A 3 9.526 5.451 7.942 29 H1* A 3 H1' A 3 7.845 4.081 5.369 30 H8 A 3 H8 A 3 7.100 0.573 6.669 31 1H6 A 3 1H6 A 3 1.142 2.298 6.643 32 2H6 A 3 2H6 A 3 2.251 0.949 6.786 33 H2 A 3 H2 A 3 3.622 5.962 6.150 34 1H5* G 4 1H5' G 4 9.097 5.578 12.049 35 2H5* G 4 2H5' G 4 7.921 4.446 11.340 36 H4* G 4 H4' G 4 8.314 7.361 10.524 37 H3* G 4 H3' G 4 6.137 5.856 12.013 38 1H2* G 4 H2' G 4 4.557 7.452 11.081 39 2HO* G 4 2HO' G 4 5.334 9.147 9.761 40 H1* G 4 H1' G 4 5.502 7.137 8.537 41 H8 G 4 H8 G 4 6.073 3.705 9.905 42 H1 G 4 H1 G 4 -0.161 5.056 9.125 43 1H2 G 4 1H2 G 4 0.990 8.384 8.890 44 2H2 G 4 2H2 G 4 -0.399 7.326 8.908 45 1H5* A 5 1H5' A 5 4.850 9.823 12.471 46 2H5* A 5 2H5' A 5 4.558 10.140 14.189 47 H4* A 5 H4' A 5 2.582 10.673 12.835 48 H3* A 5 H3' A 5 2.262 8.264 14.665 49 1H2* A 5 H2' A 5 -0.105 8.465 14.139 50 2HO* A 5 2HO' A 5 -0.153 10.775 14.164 51 H1* A 5 H1' A 5 0.355 8.779 11.447 52 H8 A 5 H8 A 5 2.946 6.311 12.657 53 1H6 A 5 1H6 A 5 -1.412 1.947 12.256 54 2H6 A 5 2H6 A 5 0.297 2.280 12.451 55 H2 A 5 H2 A 5 -3.458 5.888 11.920 56 1H5* G 6 1H5' G 6 -0.769 11.337 15.985 57 2H5* G 6 2H5' G 6 -1.084 11.071 17.711 58 H4* G 6 H4' G 6 -3.090 10.808 16.174 59 H3* G 6 H3' G 6 -2.232 8.393 17.805 60 1H2* G 6 H2' G 6 -4.350 7.423 17.052 61 2HO* G 6 2HO' G 6 -5.756 8.659 15.779 62 H1* G 6 H1' G 6 -3.886 8.148 14.437 63 H8 G 6 H8 G 6 -0.501 7.142 15.895 64 H1 G 6 H1 G 6 -4.446 2.185 14.862 65 1H2 G 6 1H2 G 6 -6.903 4.706 14.535 66 2H2 G 6 2H2 G 6 -6.580 2.990 14.547 67 1H5* A 7 1H5' A 7 -6.473 8.965 18.465 68 2H5* A 7 2H5' A 7 -6.855 8.689 20.171 69 H4* A 7 H4' A 7 -8.191 7.282 18.607 70 H3* A 7 H3' A 7 -6.315 5.811 20.489 71 1H2* A 7 H2' A 7 -7.551 3.817 19.775 72 2HO* A 7 2HO' A 7 -9.603 5.012 19.643 73 H1* A 7 H1' A 7 -7.375 4.496 17.122 74 H8 A 7 H8 A 7 -4.086 5.651 18.531 75 1H6 A 7 1H6 A 7 -2.183 -0.211 18.138 76 2H6 A 7 2H6 A 7 -1.705 1.465 18.323 77 H2 A 7 H2 A 7 -6.640 -0.205 17.740 78 1H5* A 8 1H5' A 8 -10.497 4.344 21.216 79 2H5* A 8 2H5' A 8 -10.637 3.951 22.936 80 H4* A 8 H4' A 8 -11.141 2.050 21.362 81 H3* A 8 H3' A 8 -8.840 1.734 23.317 82 1H2* A 8 H2' A 8 -8.832 -0.600 22.639 83 2HO* A 8 2HO' A 8 -11.191 0.027 21.178 84 H1* A 8 H1' A 8 -9.000 0.006 19.959 85 H8 A 8 H8 A 8 -6.738 2.634 21.518 86 1H6 A 8 1H6 A 8 -2.183 -1.504 20.974 87 2H6 A 8 2H6 A 8 -2.596 0.171 21.281 88 H2 A 8 H2 A 8 -6.055 -3.658 20.348 89 1H5* G 9 1H5' G 9 -11.628 -1.605 23.904 90 2H5* G 9 2H5' G 9 -11.696 -2.038 25.623 91 H4* G 9 H4' G 9 -10.991 -3.931 24.130 92 H3* G 9 H3' G 9 -8.946 -2.928 26.144 93 1H2* G 9 H2' G 9 -7.657 -4.886 25.511 94 2HO* G 9 2HO' G 9 -8.545 -6.415 24.089 95 H1* G 9 H1' G 9 -8.105 -4.507 22.807 96 H8 G 9 H8 G 9 -7.535 -1.079 24.386 97 H1 G 9 H1 G 9 -2.152 -4.471 23.572 98 1H2 G 9 1H2 G 9 -4.353 -7.205 23.230 99 2H2 G 9 2H2 G 9 -2.688 -6.679 23.338 100 1H5* C 10 1H5' C 10 -9.203 -7.208 26.743 101 2H5* C 10 2H5' C 10 -9.148 -7.556 28.480 102 H4* C 10 H4' C 10 -7.318 -8.677 27.222 103 H3* C 10 H3' C 10 -6.473 -6.529 29.214 104 1H2* C 10 H2' C 10 -4.224 -7.230 28.826 105 2HO* C 10 2HO' C 10 -5.403 -9.470 27.533 106 H1* C 10 H1' C 10 -4.608 -7.570 26.054 107 1H4 C 10 1H4 C 10 -3.256 -1.142 27.222 108 2H4 C 10 2H4 C 10 -1.719 -1.917 26.900 109 H5 C 10 H5 C 10 -5.363 -2.419 27.457 110 H6 C 10 H6 C 10 -6.339 -4.599 27.344 111 H3T C 10 3HO' C 10 -7.596 -8.393 30.009 112 1H5* G 1 H5' G 1 9.691 -5.401 27.735 113 2H5* G 1 2H5' G 1 8.870 -3.761 25.565 114 H4* G 1 H4' G 1 7.766 -6.371 26.734 115 H3* G 1 H3' G 1 7.349 -4.970 24.093 116 1H2* G 1 1H2' G 1 5.011 -6.542 25.030 117 2H2* G 1 2H2' G 1 5.106 -4.860 24.390 118 H1* G 1 H1' G 1 5.208 -5.921 27.186 119 H8 G 1 H8 G 1 5.376 -2.180 26.326 120 H1 G 1 H1 G 1 -0.626 -4.389 26.931 121 1H2 G 1 1H2 G 1 0.921 -7.533 27.181 122 2H2 G 1 2H2 G 1 -0.585 -6.644 27.125 123 1H5* C 2 1H5' C 2 5.381 -9.270 24.391 124 2H5* C 2 2H5' C 2 5.301 -9.916 22.740 125 H4* C 2 H4' C 2 3.173 -10.191 23.924 126 H3* C 2 H3' C 2 3.033 -8.152 21.654 127 1H2* C 2 1H2' C 2 0.830 -9.680 23.130 128 2H2* C 2 2H2' C 2 0.624 -8.231 22.106 129 H1* C 2 H1' C 2 0.961 -8.255 24.864 130 1H4 C 2 1H4 C 2 1.115 -1.839 23.257 131 2H4 C 2 2H4 C 2 -0.562 -2.268 23.547 132 H5 C 2 H5 C 2 2.901 -3.587 23.106 133 H6 C 2 H6 C 2 3.334 -5.950 23.305 134 1H5* T 3 1H5' T 3 -0.154 -10.992 21.628 135 2H5* T 3 2H5' T 3 -0.482 -11.702 20.045 136 H4* T 3 H4' T 3 -2.491 -10.713 21.289 137 H3* T 3 H3' T 3 -1.909 -10.631 18.500 138 1H2* T 3 1H2' T 3 -3.394 -8.301 18.334 139 2H2* T 3 2H2' T 3 -1.615 -8.303 18.424 140 H1* T 3 H1' T 3 -3.616 -8.035 20.701 141 H3 T 3 H3 T 3 -3.062 -3.495 20.540 142 1H5M T 3 1H5M T 3 1.577 -4.991 19.104 143 2H5M T 3 2H5M T 3 1.619 -3.950 20.538 144 3H5M T 3 3H5M T 3 1.840 -5.704 20.702 145 H6 T 3 H6 T 3 -0.043 -7.198 20.110 146 1H5* T 4 1H5' T 4 -6.077 -9.814 15.822 147 2H5* T 4 2H5' T 4 -4.536 -8.958 16.080 148 H4* T 4 H4' T 4 -7.278 -7.930 16.934 149 H3* T 4 H3' T 4 -5.968 -7.860 14.350 150 1H2* T 4 1H2' T 4 -5.990 -5.098 14.589 151 2H2* T 4 2H2' T 4 -4.572 -6.123 14.876 152 H1* T 4 H1' T 4 -6.623 -5.167 16.943 153 H3 T 4 H3 T 4 -3.953 -1.544 17.753 154 1H5M T 4 1H5M T 4 -0.674 -5.799 17.432 155 2H5M T 4 2H5M T 4 -0.532 -4.833 15.951 156 3H5M T 4 3H5M T 4 -0.052 -4.138 17.508 157 H6 T 4 H6 T 4 -3.023 -6.168 16.824 158 1H5* C 5 1H5' C 5 -9.912 -4.874 14.954 159 2H5* C 5 2H5' C 5 -10.524 -4.651 13.302 160 H4* C 5 H4' C 5 -10.671 -2.571 14.603 161 H3* C 5 H3' C 5 -8.575 -2.477 12.381 162 1H2* C 5 1H2' C 5 -9.955 -0.233 13.931 163 2H2* C 5 2H2' C 5 -8.469 -0.097 12.949 164 H1* C 5 H1' C 5 -8.573 -0.573 15.688 165 1H4 C 5 1H4 C 5 -2.158 -1.340 14.538 166 2H4 C 5 2H4 C 5 -2.434 0.358 14.882 167 H5 C 5 H5 C 5 -4.066 -2.899 14.051 168 H6 C 5 H6 C 5 -6.481 -3.070 14.041 169 1H5* T 6 1H5' T 6 -11.033 1.000 12.372 170 2H5* T 6 2H5' T 6 -11.684 1.362 10.768 171 H4* T 6 H4' T 6 -10.594 3.322 11.869 172 H3* T 6 H3' T 6 -10.297 2.481 9.174 173 1H2* T 6 1H2' T 6 -7.765 3.543 9.070 174 2H2* T 6 2H2' T 6 -8.085 1.824 9.380 175 H1* T 6 H1' T 6 -7.632 4.052 11.430 176 H3 T 6 H3 T 6 -3.312 2.878 12.040 177 1H5M T 6 1H5M T 6 -5.090 -1.402 9.956 178 2H5M T 6 2H5M T 6 -4.247 -1.697 11.488 179 3H5M T 6 3H5M T 6 -6.020 -1.730 11.430 180 H6 T 6 H6 T 6 -7.241 0.350 10.955 181 1H5* C 7 1H5' C 7 -8.638 6.764 10.416 182 2H5* C 7 2H5' C 7 -9.202 7.893 9.167 183 H4* C 7 H4' C 7 -7.034 8.547 10.012 184 H3* C 7 H3' C 7 -7.570 8.132 7.208 185 1H2* C 7 1H2' C 7 -4.854 7.785 6.817 186 2H2* C 7 2H2' C 7 -6.007 6.434 6.967 187 H1* C 7 H1' C 7 -4.397 7.770 9.177 188 1H4 C 7 1H4 C 7 -2.289 1.418 9.033 189 2H4 C 7 2H4 C 7 -0.880 2.446 9.201 190 H5 C 7 H5 C 7 -4.554 2.349 8.610 191 H6 C 7 H6 C 7 -5.824 4.393 8.467 192 1H5* T 8 1H5' T 8 -4.252 10.734 4.430 193 2H5* T 8 2H5' T 8 -4.367 9.021 4.892 194 H4* T 8 H4' T 8 -2.041 10.901 5.536 195 H3* T 8 H3' T 8 -2.380 8.596 3.571 196 1H2* T 8 1H2' T 8 0.179 9.838 4.666 197 2H2* T 8 2H2' T 8 0.006 8.257 3.854 198 H1* T 8 H1' T 8 -0.033 8.660 6.578 199 H3 T 8 H3 T 8 1.067 4.352 6.058 200 1H5M T 8 1H5M T 8 -3.513 3.207 5.904 201 2H5M T 8 2H5M T 8 -4.326 4.782 5.813 202 3H5M T 8 3H5M T 8 -3.632 4.055 4.351 203 H6 T 8 H6 T 8 -3.035 6.802 5.535 204 1H5* T 9 1H5' T 9 1.055 11.111 3.013 205 2H5* T 9 2H5' T 9 1.444 11.518 1.336 206 H4* T 9 H4' T 9 3.349 10.545 2.770 207 H3* T 9 H3' T 9 2.699 9.988 0.008 208 1H2* T 9 1H2' T 9 4.257 7.680 0.435 209 2H2* T 9 2H2' T 9 2.478 7.701 0.266 210 H1* T 9 H1' T 9 4.214 7.767 2.750 211 H3 T 9 H3 T 9 3.353 3.367 3.550 212 1H5M T 9 1H5M T 9 -1.252 3.976 2.937 213 2H5M T 9 2H5M T 9 -1.388 5.742 2.841 214 3H5M T 9 3H5M T 9 -1.057 4.795 1.377 215 H6 T 9 H6 T 9 0.606 7.005 2.054 216 1H5* C 10 1H5' C 10 5.710 8.700 -2.924 217 2H5* C 10 2H5' C 10 4.520 8.000 -1.807 218 H4* C 10 H4' C 10 7.442 7.121 -2.074 219 H3* C 10 H3' C 10 4.842 5.831 -3.042 220 1H2* C 10 1H2' C 10 7.609 4.617 -2.632 221 2H2* C 10 2H2' C 10 6.061 3.740 -2.798 222 H1* C 10 H1' C 10 7.236 4.529 -0.379 223 1H4 C 10 1H4 C 10 1.090 2.134 0.803 224 2H4 C 10 2H4 C 10 2.197 0.787 0.962 225 H5 C 10 H5 C 10 1.836 4.371 0.003 226 H6 C 10 H6 C 10 3.750 5.671 -0.644 227 H3T C 10 3HO' C 10 6.239 5.473 -4.869 No H/Q in entry = 227 Start of MODEL 3 1 1H5* G 1 H5' G 1 7.446 -10.392 0.969 2 2H5* G 1 2H5' G 1 6.779 -9.766 3.077 3 H4* G 1 H4' G 1 9.367 -8.507 2.028 4 H3* G 1 H3' G 1 7.259 -7.535 3.966 5 1H2* G 1 H2' G 1 7.950 -5.296 3.308 6 2HO* G 1 2HO' G 1 9.804 -4.964 2.103 7 H1* G 1 H1' G 1 8.290 -6.121 0.598 8 H8 G 1 H8 G 1 4.868 -7.129 1.871 9 H1 G 1 H1 G 1 5.430 -0.833 0.649 10 1H2 G 1 1H2 G 1 8.872 -1.558 0.498 11 2H2 G 1 2H2 G 1 7.638 -0.322 0.423 12 1H5* A 2 1H5' A 2 11.108 -5.171 4.565 13 2H5* A 2 2H5' A 2 11.182 -4.680 6.264 14 H4* A 2 H4' A 2 11.398 -2.788 4.632 15 H3* A 2 H3' A 2 8.966 -2.730 6.438 16 1H2* A 2 H2' A 2 8.772 -0.408 5.662 17 2HO* A 2 2HO' A 2 10.370 0.516 4.416 18 H1* A 2 H1' A 2 9.268 -1.141 3.029 19 H8 A 2 H8 A 2 6.999 -3.664 4.779 20 1H6 A 2 1H6 A 2 2.783 -1.379 4.097 21 2H6 A 2 2H6 A 2 2.347 0.244 3.603 22 H2 A 2 H2 A 2 6.199 2.403 2.852 23 1H5* A 3 1H5' A 3 11.399 0.989 6.911 24 2H5* A 3 2H5' A 3 11.239 1.591 8.563 25 H4* A 3 H4' A 3 10.688 3.281 6.746 26 H3* A 3 H3' A 3 8.435 2.454 8.633 27 1H2* A 3 H2' A 3 7.186 4.311 7.680 28 2HO* A 3 2HO' A 3 8.557 5.908 7.103 29 H1* A 3 H1' A 3 7.786 3.466 5.141 30 H8 A 3 H8 A 3 7.338 0.351 7.260 31 1H6 A 3 1H6 A 3 1.251 1.149 6.502 32 2H6 A 3 2H6 A 3 2.512 0.045 7.015 33 H2 A 3 H2 A 3 3.273 4.918 5.251 34 1H5* G 4 1H5' G 4 8.868 7.336 10.774 35 2H5* G 4 2H5' G 4 8.036 5.807 10.407 36 H4* G 4 H4' G 4 7.588 8.428 8.912 37 H3* G 4 H3' G 4 5.988 6.966 11.038 38 1H2* G 4 H2' G 4 3.984 7.809 9.972 39 2HO* G 4 2HO' G 4 5.773 9.393 8.419 40 H1* G 4 H1' G 4 4.859 7.219 7.424 41 H8 G 4 H8 G 4 6.020 4.371 9.664 42 H1 G 4 H1 G 4 -0.260 4.201 8.316 43 1H2 G 4 1H2 G 4 0.276 7.521 7.228 44 2H2 G 4 2H2 G 4 -0.894 6.250 7.482 45 1H5* A 5 1H5' A 5 2.949 10.165 13.469 46 2H5* A 5 2H5' A 5 2.930 8.436 13.078 47 H4* A 5 H4' A 5 1.584 10.654 11.465 48 H3* A 5 H3' A 5 0.636 8.578 13.453 49 1H2* A 5 H2' A 5 -1.397 8.323 12.219 50 2HO* A 5 2HO' A 5 -0.483 10.556 10.698 51 H1* A 5 H1' A 5 -0.214 8.123 9.788 52 H8 A 5 H8 A 5 2.420 6.547 11.795 53 1H6 A 5 1H6 A 5 -1.073 1.467 12.225 54 2H6 A 5 2H6 A 5 0.531 2.145 12.416 55 H2 A 5 H2 A 5 -3.711 4.784 10.863 56 1H5* G 6 1H5' G 6 -2.825 10.920 12.862 57 2H5* G 6 2H5' G 6 -3.553 11.356 14.419 58 H4* G 6 H4' G 6 -5.102 10.095 12.908 59 H3* G 6 H3' G 6 -4.297 8.795 15.533 60 1H2* G 6 H2' G 6 -5.926 7.091 15.053 61 2HO* G 6 2HO' G 6 -6.765 8.809 12.941 62 H1* G 6 H1' G 6 -5.226 6.893 12.369 63 H8 G 6 H8 G 6 -1.934 7.174 14.181 64 H1 G 6 H1 G 6 -4.673 1.380 14.662 65 1H2 G 6 1H2 G 6 -6.893 1.559 14.118 66 2H2 G 6 2H2 G 6 -7.579 3.080 13.603 67 1H5* A 7 1H5' A 7 -8.417 8.296 18.438 68 2H5* A 7 2H5' A 7 -6.934 7.362 18.157 69 H4* A 7 H4' A 7 -9.645 6.859 16.842 70 H3* A 7 H3' A 7 -8.092 5.568 19.096 71 1H2* A 7 H2' A 7 -8.967 3.423 18.437 72 2HO* A 7 2HO' A 7 -10.612 4.917 16.652 73 H1* A 7 H1' A 7 -8.447 3.758 15.789 74 H8 A 7 H8 A 7 -5.594 5.637 17.224 75 1H6 A 7 1H6 A 7 -2.622 1.962 18.128 76 2H6 A 7 2H6 A 7 -2.815 0.225 18.241 77 H2 A 7 H2 A 7 -7.134 -0.614 17.432 78 1H5* A 8 1H5' A 8 -11.859 3.623 19.403 79 2H5* A 8 2H5' A 8 -12.369 3.588 21.103 80 H4* A 8 H4' A 8 -12.170 1.310 20.137 81 H3* A 8 H3' A 8 -10.134 2.007 22.286 82 1H2* A 8 H2' A 8 -9.576 -0.360 22.243 83 2HO* A 8 2HO' A 8 -10.774 -1.780 20.961 84 H1* A 8 H1' A 8 -9.489 -0.434 19.489 85 H8 A 8 H8 A 8 -8.073 2.942 20.537 86 1H6 A 8 1H6 A 8 -3.482 1.517 21.216 87 2H6 A 8 2H6 A 8 -2.709 -0.050 21.352 88 H2 A 8 H2 A 8 -5.949 -3.102 20.925 89 1H5* G 9 1H5' G 9 -12.147 -1.688 23.501 90 2H5* G 9 2H5' G 9 -12.431 -1.626 25.250 91 H4* G 9 H4' G 9 -11.141 -3.639 24.586 92 H3* G 9 H3' G 9 -9.621 -1.589 26.245 93 1H2* G 9 H2' G 9 -7.920 -3.284 26.445 94 2HO* G 9 2HO' G 9 -9.356 -5.056 26.759 95 H1* G 9 H1' G 9 -8.118 -4.040 23.768 96 H8 G 9 H8 G 9 -8.283 -0.234 24.085 97 H1 G 9 H1 G 9 -2.337 -2.596 24.642 98 1H2 G 9 1H2 G 9 -3.959 -5.665 25.093 99 2H2 G 9 2H2 G 9 -2.437 -4.802 25.084 100 1H5* C 10 1H5' C 10 -8.544 -3.930 30.736 101 2H5* C 10 2H5' C 10 -7.734 -2.715 29.724 102 H4* C 10 H4' C 10 -7.288 -5.734 29.611 103 H3* C 10 H3' C 10 -5.667 -3.385 30.676 104 1H2* C 10 H2' C 10 -3.673 -4.578 30.069 105 2HO* C 10 2HO' C 10 -4.658 -6.639 30.696 106 H1* C 10 H1' C 10 -4.597 -5.255 27.550 107 1H4 C 10 1H4 C 10 -3.191 1.223 27.073 108 2H4 C 10 2H4 C 10 -1.629 0.431 27.116 109 H5 C 10 H5 C 10 -5.308 0.004 27.463 110 H6 C 10 H6 C 10 -6.269 -2.131 27.926 111 H3T C 10 3HO' C 10 -6.051 -6.085 31.519 112 1H5* G 1 H5' G 1 9.825 -1.449 29.784 113 2H5* G 1 2H5' G 1 8.289 -0.339 27.666 114 H4* G 1 H4' G 1 8.119 -2.997 29.177 115 H3* G 1 H3' G 1 6.692 -1.992 26.682 116 1H2* G 1 1H2' G 1 5.961 -4.268 28.577 117 2H2* G 1 2H2' G 1 4.893 -3.483 27.373 118 H1* G 1 H1' G 1 5.103 -2.750 30.050 119 H8 G 1 H8 G 1 5.363 0.578 28.464 120 H1 G 1 H1 G 1 -0.529 -1.925 27.848 121 1H2 G 1 1H2 G 1 1.072 -4.960 28.628 122 2H2 G 1 2H2 G 1 -0.428 -4.172 28.194 123 1H5* C 2 1H5' C 2 5.684 -6.002 27.066 124 2H5* C 2 2H5' C 2 6.199 -6.920 25.641 125 H4* C 2 H4' C 2 3.813 -7.367 26.191 126 H3* C 2 H3' C 2 4.852 -6.576 23.612 127 1H2* C 2 1H2' C 2 2.241 -5.899 23.013 128 2H2* C 2 2H2' C 2 3.514 -4.726 23.458 129 H1* C 2 H1' C 2 1.539 -6.134 25.323 130 1H4 C 2 1H4 C 2 0.261 0.451 24.556 131 2H4 C 2 2H4 C 2 -1.289 -0.333 24.753 132 H5 C 2 H5 C 2 2.397 -0.766 24.642 133 H6 C 2 H6 C 2 3.402 -2.960 24.819 134 1H5* T 3 1H5' T 3 0.688 -9.131 23.700 135 2H5* T 3 2H5' T 3 0.640 -10.022 22.166 136 H4* T 3 H4' T 3 -1.533 -9.174 22.728 137 H3* T 3 H3' T 3 -0.339 -7.641 20.378 138 1H2* T 3 1H2' T 3 -3.234 -7.991 21.301 139 2H2* T 3 2H2' T 3 -2.612 -6.761 20.166 140 H1* T 3 H1' T 3 -2.909 -6.452 22.914 141 H3 T 3 H3 T 3 -3.129 -2.218 21.502 142 1H5M T 3 1H5M T 3 1.630 -2.131 21.917 143 2H5M T 3 2H5M T 3 2.078 -3.810 21.571 144 3H5M T 3 3H5M T 3 1.563 -2.739 20.254 145 H6 T 3 H6 T 3 0.401 -5.465 21.599 146 1H5* T 4 1H5' T 4 -4.266 -9.308 19.783 147 2H5* T 4 2H5' T 4 -4.491 -10.075 18.206 148 H4* T 4 H4' T 4 -6.280 -8.401 18.854 149 H3* T 4 H3' T 4 -4.957 -8.688 16.311 150 1H2* T 4 1H2' T 4 -5.775 -6.062 15.805 151 2H2* T 4 2H2' T 4 -4.120 -6.562 16.201 152 H1* T 4 H1' T 4 -6.323 -5.544 18.044 153 H3 T 4 H3 T 4 -4.350 -1.427 18.206 154 1H5M T 4 1H5M T 4 -0.407 -5.015 18.818 155 2H5M T 4 2H5M T 4 -0.312 -4.368 17.169 156 3H5M T 4 3H5M T 4 -0.061 -3.294 18.556 157 H6 T 4 H6 T 4 -2.593 -5.892 18.035 158 1H5* C 5 1H5' C 5 -8.891 -6.120 16.179 159 2H5* C 5 2H5' C 5 -9.818 -6.618 14.748 160 H4* C 5 H4' C 5 -9.826 -4.225 14.857 161 H3* C 5 H3' C 5 -8.696 -5.570 12.560 162 1H2* C 5 1H2' C 5 -7.418 -3.197 12.030 163 2H2* C 5 2H2' C 5 -6.611 -4.548 12.880 164 H1* C 5 H1' C 5 -8.152 -2.227 14.101 165 1H4 C 5 1H4 C 5 -1.600 -1.416 15.433 166 2H4 C 5 2H4 C 5 -2.339 0.170 15.329 167 H5 C 5 H5 C 5 -2.907 -3.503 15.028 168 H6 C 5 H6 C 5 -5.111 -4.360 14.521 169 1H5* T 6 1H5' T 6 -10.193 -1.075 12.603 170 2H5* T 6 2H5' T 6 -11.207 -0.898 11.159 171 H4* T 6 H4' T 6 -10.160 1.220 11.668 172 H3* T 6 H3' T 6 -9.916 -0.054 9.116 173 1H2* T 6 1H2' T 6 -7.517 1.219 8.689 174 2H2* T 6 2H2' T 6 -7.619 -0.436 9.336 175 H1* T 6 H1' T 6 -7.472 2.177 10.934 176 H3 T 6 H3 T 6 -3.039 1.956 11.695 177 1H5M T 6 1H5M T 6 -3.699 -2.820 10.405 178 2H5M T 6 2H5M T 6 -3.176 -2.748 12.097 179 3H5M T 6 3H5M T 6 -4.859 -3.145 11.707 180 H6 T 6 H6 T 6 -6.384 -1.411 11.018 181 1H5* C 7 1H5' C 7 -8.832 4.596 9.562 182 2H5* C 7 2H5' C 7 -9.608 5.379 8.170 183 H4* C 7 H4' C 7 -7.569 6.525 8.751 184 H3* C 7 H3' C 7 -8.098 5.509 6.118 185 1H2* C 7 1H2' C 7 -5.388 5.409 5.616 186 2H2* C 7 2H2' C 7 -6.328 3.993 6.147 187 H1* C 7 H1' C 7 -4.874 6.013 7.904 188 1H4 C 7 1H4 C 7 -1.619 0.241 8.908 189 2H4 C 7 2H4 C 7 -0.445 1.544 8.849 190 H5 C 7 H5 C 7 -4.039 0.640 8.416 191 H6 C 7 H6 C 7 -5.674 2.346 7.957 192 1H5* T 8 1H5' T 8 -4.453 8.716 6.295 193 2H5* T 8 2H5' T 8 -4.644 9.712 4.834 194 H4* T 8 H4' T 8 -2.302 9.090 5.127 195 H3* T 8 H3' T 8 -3.813 8.135 2.736 196 1H2* T 8 1H2' T 8 -1.246 6.957 2.380 197 2H2* T 8 2H2' T 8 -2.783 6.137 2.725 198 H1* T 8 H1' T 8 -0.669 7.142 4.674 199 H3 T 8 H3 T 8 0.952 2.998 5.422 200 1H5M T 8 1H5M T 8 -4.428 2.536 5.132 201 2H5M T 8 2H5M T 8 -3.618 1.665 3.816 202 3H5M T 8 3H5M T 8 -3.388 1.148 5.496 203 H6 T 8 H6 T 8 -3.451 4.650 4.459 204 1H5* T 9 1H5' T 9 0.510 9.725 2.790 205 2H5* T 9 2H5' T 9 0.988 10.516 1.275 206 H4* T 9 H4' T 9 2.805 9.186 2.324 207 H3* T 9 H3' T 9 1.907 8.812 -0.455 208 1H2* T 9 1H2' T 9 3.611 6.550 -0.206 209 2H2* T 9 2H2' T 9 1.845 6.528 -0.342 210 H1* T 9 H1' T 9 3.599 6.630 2.155 211 H3 T 9 H3 T 9 3.208 2.168 2.883 212 1H5M T 9 1H5M T 9 -1.437 2.312 2.210 213 2H5M T 9 2H5M T 9 -1.745 4.018 1.845 214 3H5M T 9 3H5M T 9 -1.207 2.919 0.560 215 H6 T 9 H6 T 9 0.099 5.497 1.377 216 1H5* C 10 1H5' C 10 6.359 7.847 0.739 217 2H5* C 10 2H5' C 10 7.434 8.399 -0.562 218 H4* C 10 H4' C 10 8.202 6.284 0.296 219 H3* C 10 H3' C 10 7.478 6.601 -2.520 220 1H2* C 10 1H2' C 10 7.471 3.841 -2.617 221 2H2* C 10 2H2' C 10 5.987 4.835 -2.503 222 H1* C 10 H1' C 10 7.621 3.671 -0.210 223 1H4 C 10 1H4 C 10 1.578 0.720 -0.094 224 2H4 C 10 2H4 C 10 2.764 -0.469 0.402 225 H5 C 10 H5 C 10 2.227 3.003 -0.849 226 H6 C 10 H6 C 10 4.095 4.517 -1.117 227 H3T C 10 3HO' C 10 9.306 4.877 -1.177 No H/Q in entry = 227 Start of MODEL 4 1 1H5* G 1 H5' G 1 5.225 -10.308 -1.139 2 2H5* G 1 2H5' G 1 4.058 -9.162 1.185 3 H4* G 1 H4' G 1 6.490 -8.387 -0.512 4 H3* G 1 H3' G 1 5.434 -7.322 2.131 5 1H2* G 1 H2' G 1 6.505 -5.251 1.520 6 2HO* G 1 2HO' G 1 8.456 -6.184 0.743 7 H1* G 1 H1' G 1 5.784 -5.557 -1.208 8 H8 G 1 H8 G 1 2.717 -6.140 0.904 9 H1 G 1 H1 G 1 4.353 0.064 0.464 10 1H2 G 1 1H2 G 1 7.414 -1.210 -0.714 11 2H2 G 1 2H2 G 1 6.498 0.215 -0.280 12 1H5* A 2 1H5' A 2 9.274 -5.447 4.852 13 2H5* A 2 2H5' A 2 7.587 -4.986 4.536 14 H4* A 2 H4' A 2 10.033 -3.847 3.098 15 H3* A 2 H3' A 2 8.236 -2.856 5.331 16 1H2* A 2 H2' A 2 8.534 -0.610 4.500 17 2HO* A 2 2HO' A 2 10.774 -0.847 4.002 18 H1* A 2 H1' A 2 8.126 -1.290 1.876 19 H8 A 2 H8 A 2 5.749 -3.605 3.559 20 1H6 A 2 1H6 A 2 1.878 1.179 4.106 21 2H6 A 2 2H6 A 2 2.057 -0.561 4.194 22 H2 A 2 H2 A 2 5.923 2.819 3.142 23 1H5* A 3 1H5' A 3 10.384 0.367 8.362 24 2H5* A 3 2H5' A 3 8.728 -0.103 7.920 25 H4* A 3 H4' A 3 10.339 2.151 6.629 26 H3* A 3 H3' A 3 8.106 2.039 8.680 27 1H2* A 3 H2' A 3 7.316 4.149 7.814 28 2HO* A 3 2HO' A 3 9.511 4.966 7.430 29 H1* A 3 H1' A 3 7.450 3.359 5.205 30 H8 A 3 H8 A 3 6.562 0.131 6.784 31 1H6 A 3 1H6 A 3 0.707 2.142 6.925 32 2H6 A 3 2H6 A 3 1.758 0.748 7.071 33 H2 A 3 H2 A 3 3.323 5.684 6.311 34 1H5* G 4 1H5' G 4 9.459 6.131 9.039 35 2H5* G 4 2H5' G 4 9.534 6.540 10.763 36 H4* G 4 H4' G 4 7.960 7.992 9.448 37 H3* G 4 H3' G 4 6.757 6.219 11.607 38 1H2* G 4 H2' G 4 4.706 7.438 11.228 39 2HO* G 4 2HO' G 4 5.683 9.513 11.017 40 H1* G 4 H1' G 4 4.985 7.393 8.459 41 H8 G 4 H8 G 4 5.969 3.957 9.762 42 H1 G 4 H1 G 4 -0.374 5.011 9.622 43 1H2 G 4 1H2 G 4 0.569 8.379 9.328 44 2H2 G 4 2H2 G 4 -0.748 7.243 9.492 45 1H5* A 5 1H5' A 5 4.733 9.161 15.172 46 2H5* A 5 2H5' A 5 4.335 7.605 14.413 47 H4* A 5 H4' A 5 3.200 10.317 13.587 48 H3* A 5 H3' A 5 2.174 8.028 15.282 49 1H2* A 5 H2' A 5 -0.048 8.474 14.457 50 2HO* A 5 2HO' A 5 1.118 10.793 13.286 51 H1* A 5 H1' A 5 0.699 8.659 11.849 52 H8 A 5 H8 A 5 3.110 6.094 13.025 53 1H6 A 5 1H6 A 5 -1.428 1.924 12.560 54 2H6 A 5 2H6 A 5 0.296 2.177 12.749 55 H2 A 5 H2 A 5 -3.317 5.946 12.432 56 1H5* G 6 1H5' G 6 -0.592 11.268 16.027 57 2H5* G 6 2H5' G 6 -1.046 11.312 17.744 58 H4* G 6 H4' G 6 -2.988 10.952 16.185 59 H3* G 6 H3' G 6 -2.322 8.691 18.105 60 1H2* G 6 H2' G 6 -4.393 7.681 17.339 61 2HO* G 6 2HO' G 6 -5.754 8.801 15.929 62 H1* G 6 H1' G 6 -3.846 8.170 14.685 63 H8 G 6 H8 G 6 -0.527 7.194 16.275 64 H1 G 6 H1 G 6 -4.484 2.259 15.186 65 1H2 G 6 1H2 G 6 -6.939 4.779 14.914 66 2H2 G 6 2H2 G 6 -6.613 3.062 14.918 67 1H5* A 7 1H5' A 7 -6.590 9.513 18.512 68 2H5* A 7 2H5' A 7 -7.058 9.358 20.214 69 H4* A 7 H4' A 7 -8.323 7.830 18.678 70 H3* A 7 H3' A 7 -6.550 6.542 20.781 71 1H2* A 7 H2' A 7 -7.588 4.453 20.131 72 2HO* A 7 2HO' A 7 -9.723 5.276 19.856 73 H1* A 7 H1' A 7 -7.384 4.978 17.429 74 H8 A 7 H8 A 7 -4.202 6.250 19.097 75 1H6 A 7 1H6 A 7 -2.103 0.462 18.561 76 2H6 A 7 2H6 A 7 -1.688 2.129 18.905 77 H2 A 7 H2 A 7 -6.517 0.388 17.830 78 1H5* A 8 1H5' A 8 -10.161 3.902 23.685 79 2H5* A 8 2H5' A 8 -8.447 3.624 23.319 80 H4* A 8 H4' A 8 -10.839 2.571 21.740 81 H3* A 8 H3' A 8 -8.722 1.353 23.532 82 1H2* A 8 H2' A 8 -8.769 -0.639 22.170 83 2HO* A 8 2HO' A 8 -11.118 -0.492 21.819 84 H1* A 8 H1' A 8 -8.575 0.682 19.813 85 H8 A 8 H8 A 8 -6.663 3.015 21.967 86 1H6 A 8 1H6 A 8 -1.849 -0.815 21.426 87 2H6 A 8 2H6 A 8 -2.391 0.775 21.919 88 H2 A 8 H2 A 8 -5.501 -3.028 20.098 89 1H5* G 9 1H5' G 9 -11.523 -1.948 23.102 90 2H5* G 9 2H5' G 9 -11.736 -2.695 24.696 91 H4* G 9 H4' G 9 -10.840 -4.261 22.954 92 H3* G 9 H3' G 9 -9.043 -3.639 25.326 93 1H2* G 9 H2' G 9 -7.640 -5.444 24.476 94 2HO* G 9 2HO' G 9 -9.523 -6.727 23.794 95 H1* G 9 H1' G 9 -7.752 -4.526 21.884 96 H8 G 9 H8 G 9 -7.627 -1.395 24.006 97 H1 G 9 H1 G 9 -1.947 -4.326 23.477 98 1H2 G 9 1H2 G 9 -3.861 -7.114 22.500 99 2H2 G 9 2H2 G 9 -2.269 -6.500 22.887 100 1H5* C 10 1H5' C 10 -9.213 -8.012 25.264 101 2H5* C 10 2H5' C 10 -9.322 -8.564 26.946 102 H4* C 10 H4' C 10 -7.300 -9.431 25.761 103 H3* C 10 H3' C 10 -6.803 -7.535 28.101 104 1H2* C 10 H2' C 10 -4.487 -8.129 27.874 105 2HO* C 10 2HO' C 10 -5.088 -10.390 27.466 106 H1* C 10 H1' C 10 -4.557 -8.052 25.061 107 1H4 C 10 1H4 C 10 -3.733 -1.838 27.383 108 2H4 C 10 2H4 C 10 -2.127 -2.482 27.110 109 H5 C 10 H5 C 10 -5.774 -3.218 27.138 110 H6 C 10 H6 C 10 -6.597 -5.384 26.553 111 H3T C 10 3HO' C 10 -6.760 -10.374 27.794 112 1H5* G 1 H5' G 1 9.603 -2.717 28.208 113 2H5* G 1 2H5' G 1 7.832 -2.884 26.764 114 H4* G 1 H4' G 1 7.833 -5.746 27.855 115 H3* G 1 H3' G 1 6.389 -4.475 25.495 116 1H2* G 1 1H2' G 1 5.729 -7.030 27.026 117 2H2* G 1 2H2' G 1 4.649 -6.121 25.928 118 H1* G 1 H1' G 1 4.770 -5.789 28.686 119 H8 G 1 H8 G 1 4.913 -2.250 27.669 120 H1 G 1 H1 G 1 -0.879 -4.827 26.610 121 1H2 G 1 1H2 G 1 0.845 -7.888 26.762 122 2H2 G 1 2H2 G 1 -0.683 -7.085 26.481 123 1H5* C 2 1H5' C 2 5.594 -8.511 25.211 124 2H5* C 2 2H5' C 2 6.106 -9.188 23.654 125 H4* C 2 H4' C 2 3.687 -9.686 24.145 126 H3* C 2 H3' C 2 4.747 -8.691 21.704 127 1H2* C 2 1H2' C 2 2.301 -7.579 21.205 128 2H2* C 2 2H2' C 2 3.663 -6.644 21.887 129 H1* C 2 H1' C 2 1.434 -8.107 23.376 130 1H4 C 2 1H4 C 2 1.037 -1.372 23.843 131 2H4 C 2 2H4 C 2 -0.601 -1.997 23.813 132 H5 C 2 H5 C 2 3.018 -2.871 23.795 133 H6 C 2 H6 C 2 3.719 -5.182 23.578 134 1H5* T 3 1H5' T 3 0.219 -10.071 21.771 135 2H5* T 3 2H5' T 3 -0.036 -11.117 20.358 136 H4* T 3 H4' T 3 -1.972 -9.729 20.693 137 H3* T 3 H3' T 3 -0.436 -9.623 18.209 138 1H2* T 3 1H2' T 3 -1.852 -7.283 17.707 139 2H2* T 3 2H2' T 3 -0.175 -7.341 18.299 140 H1* T 3 H1' T 3 -2.727 -7.207 19.963 141 H3 T 3 H3 T 3 -2.536 -2.694 20.491 142 1H5M T 3 1H5M T 3 2.156 -2.814 20.953 143 2H5M T 3 2H5M T 3 2.546 -4.529 20.732 144 3H5M T 3 3H5M T 3 2.281 -3.489 19.318 145 H6 T 3 H6 T 3 0.837 -6.075 20.000 146 1H5* T 4 1H5' T 4 -5.088 -8.645 18.376 147 2H5* T 4 2H5' T 4 -5.823 -9.316 16.907 148 H4* T 4 H4' T 4 -6.915 -7.253 17.554 149 H3* T 4 H3' T 4 -5.736 -7.658 14.937 150 1H2* T 4 1H2' T 4 -5.796 -4.879 14.678 151 2H2* T 4 2H2' T 4 -4.349 -5.832 15.034 152 H1* T 4 H1' T 4 -6.312 -4.555 17.015 153 H3 T 4 H3 T 4 -3.819 -0.816 17.677 154 1H5M T 4 1H5M T 4 0.189 -3.265 17.541 155 2H5M T 4 2H5M T 4 -0.353 -4.932 17.273 156 3H5M T 4 3H5M T 4 -0.192 -3.819 15.900 157 H6 T 4 H6 T 4 -2.654 -5.380 16.756 158 1H5* C 5 1H5' C 5 -9.872 -4.824 15.141 159 2H5* C 5 2H5' C 5 -10.424 -4.683 13.460 160 H4* C 5 H4' C 5 -10.628 -2.563 14.723 161 H3* C 5 H3' C 5 -8.532 -2.479 12.503 162 1H2* C 5 1H2' C 5 -9.965 -0.227 14.002 163 2H2* C 5 2H2' C 5 -8.474 -0.083 13.032 164 H1* C 5 H1' C 5 -8.567 -0.520 15.774 165 1H4 C 5 1H4 C 5 -2.162 -1.110 14.183 166 2H4 C 5 2H4 C 5 -2.441 0.516 14.784 167 H5 C 5 H5 C 5 -4.080 -2.665 13.690 168 H6 C 5 H6 C 5 -6.482 -2.901 13.845 169 1H5* T 6 1H5' T 6 -11.051 1.041 12.255 170 2H5* T 6 2H5' T 6 -11.439 1.376 10.558 171 H4* T 6 H4' T 6 -10.459 3.362 11.597 172 H3* T 6 H3' T 6 -8.628 1.987 9.579 173 1H2* T 6 1H2' T 6 -8.523 4.822 10.688 174 2H2* T 6 2H2' T 6 -7.220 3.929 9.861 175 H1* T 6 H1' T 6 -7.504 4.086 12.579 176 H3 T 6 H3 T 6 -3.202 2.961 11.979 177 1H5M T 6 1H5M T 6 -5.328 -1.043 9.764 178 2H5M T 6 2H5M T 6 -4.400 -1.535 11.194 179 3H5M T 6 3H5M T 6 -6.171 -1.493 11.259 180 H6 T 6 H6 T 6 -7.328 0.647 11.186 181 1H5* C 7 1H5' C 7 -9.354 6.293 8.947 182 2H5* C 7 2H5' C 7 -9.300 6.753 7.235 183 H4* C 7 H4' C 7 -7.805 8.121 8.696 184 H3* C 7 H3' C 7 -6.394 6.416 6.596 185 1H2* C 7 1H2' C 7 -5.518 8.829 8.246 186 2H2* C 7 2H2' C 7 -4.424 7.805 7.337 187 H1* C 7 H1' C 7 -4.916 7.488 9.879 188 1H4 C 7 1H4 C 7 -2.303 1.542 8.965 189 2H4 C 7 2H4 C 7 -1.000 2.597 9.463 190 H5 C 7 H5 C 7 -4.552 2.393 8.365 191 H6 C 7 H6 C 7 -5.914 4.365 8.208 192 1H5* T 8 1H5' T 8 -4.598 10.225 6.464 193 2H5* T 8 2H5' T 8 -4.354 10.731 4.783 194 H4* T 8 H4' T 8 -2.221 10.749 5.965 195 H3* T 8 H3' T 8 -2.507 8.523 3.903 196 1H2* T 8 1H2' T 8 0.023 9.629 5.172 197 2H2* T 8 2H2' T 8 -0.172 8.079 4.315 198 H1* T 8 H1' T 8 -0.284 8.421 7.032 199 H3 T 8 H3 T 8 0.747 4.123 6.102 200 1H5M T 8 1H5M T 8 -3.858 4.021 4.434 201 2H5M T 8 2H5M T 8 -3.896 3.085 5.934 202 3H5M T 8 3H5M T 8 -4.659 4.690 5.860 203 H6 T 8 H6 T 8 -3.340 6.627 6.149 204 1H5* T 9 1H5' T 9 1.060 10.926 3.622 205 2H5* T 9 2H5' T 9 1.466 11.452 1.981 206 H4* T 9 H4' T 9 3.359 10.315 3.288 207 H3* T 9 H3' T 9 2.601 9.940 0.524 208 1H2* T 9 1H2' T 9 4.048 7.541 0.767 209 2H2* T 9 2H2' T 9 2.275 7.662 0.663 210 H1* T 9 H1' T 9 4.080 7.503 3.108 211 H3 T 9 H3 T 9 3.036 3.092 3.585 212 1H5M T 9 1H5M T 9 -1.539 3.906 3.029 213 2H5M T 9 2H5M T 9 -1.611 5.670 3.205 214 3H5M T 9 3H5M T 9 -1.342 4.947 1.608 215 H6 T 9 H6 T 9 0.420 6.948 2.455 216 1H5* C 10 1H5' C 10 6.873 8.342 1.533 217 2H5* C 10 2H5' C 10 7.969 8.846 0.229 218 H4* C 10 H4' C 10 8.380 6.544 0.766 219 H3* C 10 H3' C 10 7.529 7.313 -1.925 220 1H2* C 10 1H2' C 10 6.990 4.633 -2.305 221 2H2* C 10 2H2' C 10 5.733 5.856 -1.948 222 H1* C 10 H1' C 10 7.286 4.155 0.046 223 1H4 C 10 1H4 C 10 0.829 2.347 0.544 224 2H4 C 10 2H4 C 10 1.813 0.921 0.810 225 H5 C 10 H5 C 10 1.829 4.542 -0.097 226 H6 C 10 H6 C 10 3.920 5.704 -0.458 227 H3T C 10 3HO' C 10 9.088 5.142 -0.939 No H/Q in entry = 227 Start of MODEL 5 1 1H5* G 1 H5' G 1 7.509 -9.420 -1.192 2 2H5* G 1 2H5' G 1 6.783 -9.116 0.967 3 H4* G 1 H4' G 1 9.435 -7.782 0.215 4 H3* G 1 H3' G 1 7.281 -7.060 2.213 5 1H2* G 1 H2' G 1 8.065 -4.778 1.940 6 2HO* G 1 2HO' G 1 9.969 -4.330 0.840 7 H1* G 1 H1' G 1 8.464 -5.166 -0.855 8 H8 G 1 H8 G 1 5.003 -6.285 0.244 9 H1 G 1 H1 G 1 5.714 0.113 0.115 10 1H2 G 1 1H2 G 1 9.092 -0.610 -0.379 11 2H2 G 1 2H2 G 1 7.872 0.629 -0.179 12 1H5* A 2 1H5' A 2 11.052 -4.940 3.296 13 2H5* A 2 2H5' A 2 11.094 -4.641 5.037 14 H4* A 2 H4' A 2 11.302 -2.599 3.526 15 H3* A 2 H3' A 2 9.015 -2.666 5.521 16 1H2* A 2 H2' A 2 8.804 -0.299 4.976 17 2HO* A 2 2HO' A 2 10.317 0.722 3.687 18 H1* A 2 H1' A 2 9.130 -0.780 2.251 19 H8 A 2 H8 A 2 6.837 -3.426 3.740 20 1H6 A 2 1H6 A 2 2.331 0.834 3.428 21 2H6 A 2 2H6 A 2 2.689 -0.868 3.648 22 H2 A 2 H2 A 2 6.241 2.876 2.732 23 1H5* A 3 1H5' A 3 11.602 0.937 6.072 24 2H5* A 3 2H5' A 3 11.655 1.337 7.792 25 H4* A 3 H4' A 3 10.936 3.248 6.355 26 H3* A 3 H3' A 3 8.880 2.171 8.318 27 1H2* A 3 H2' A 3 7.675 4.191 7.820 28 2HO* A 3 2HO' A 3 8.598 5.836 6.598 29 H1* A 3 H1' A 3 8.162 4.008 5.082 30 H8 A 3 H8 A 3 7.358 0.590 6.540 31 1H6 A 3 1H6 A 3 1.388 2.135 6.158 32 2H6 A 3 2H6 A 3 2.541 0.845 6.433 33 H2 A 3 H2 A 3 3.744 5.846 5.454 34 1H5* G 4 1H5' G 4 9.636 6.388 9.171 35 2H5* G 4 2H5' G 4 9.395 6.737 10.891 36 H4* G 4 H4' G 4 7.898 8.030 9.296 37 H3* G 4 H3' G 4 6.572 6.194 11.321 38 1H2* G 4 H2' G 4 4.512 7.298 10.644 39 2HO* G 4 2HO' G 4 4.572 9.026 9.196 40 H1* G 4 H1' G 4 5.167 7.122 7.941 41 H8 G 4 H8 G 4 6.135 3.764 9.406 42 H1 G 4 H1 G 4 -0.214 4.671 9.093 43 1H2 G 4 1H2 G 4 0.775 8.104 8.782 44 2H2 G 4 2H2 G 4 -0.567 7.018 9.037 45 1H5* A 5 1H5' A 5 4.895 10.248 11.646 46 2H5* A 5 2H5' A 5 4.687 10.650 13.356 47 H4* A 5 H4' A 5 2.596 10.934 12.008 48 H3* A 5 H3' A 5 2.583 8.832 14.204 49 1H2* A 5 H2' A 5 0.198 8.732 13.850 50 2HO* A 5 2HO' A 5 -0.129 10.998 13.616 51 H1* A 5 H1' A 5 0.429 8.859 11.073 52 H8 A 5 H8 A 5 3.105 6.485 12.322 53 1H6 A 5 1H6 A 5 -1.278 2.116 12.348 54 2H6 A 5 2H6 A 5 0.439 2.447 12.458 55 H2 A 5 H2 A 5 -3.315 6.053 11.872 56 1H5* G 6 1H5' G 6 -0.788 10.518 17.706 57 2H5* G 6 2H5' G 6 -0.355 8.941 17.008 58 H4* G 6 H4' G 6 -2.629 10.742 16.044 59 H3* G 6 H3' G 6 -2.483 8.229 17.735 60 1H2* G 6 H2' G 6 -4.597 7.568 16.811 61 2HO* G 6 2HO' G 6 -5.378 9.850 16.743 62 H1* G 6 H1' G 6 -3.869 8.064 14.224 63 H8 G 6 H8 G 6 -0.605 6.997 15.513 64 H1 G 6 H1 G 6 -4.749 2.093 15.391 65 1H2 G 6 1H2 G 6 -7.180 4.623 15.140 66 2H2 G 6 2H2 G 6 -6.870 2.906 15.253 67 1H5* A 7 1H5' A 7 -6.545 9.227 18.209 68 2H5* A 7 2H5' A 7 -6.932 9.262 19.939 69 H4* A 7 H4' A 7 -8.362 7.670 18.655 70 H3* A 7 H3' A 7 -6.469 6.488 20.721 71 1H2* A 7 H2' A 7 -7.638 4.411 20.368 72 2HO* A 7 2HO' A 7 -9.752 5.308 20.263 73 H1* A 7 H1' A 7 -7.749 4.728 17.606 74 H8 A 7 H8 A 7 -4.289 5.826 18.686 75 1H6 A 7 1H6 A 7 -2.756 -0.172 18.353 76 2H6 A 7 2H6 A 7 -2.153 1.469 18.488 77 H2 A 7 H2 A 7 -7.214 0.119 18.251 78 1H5* A 8 1H5' A 8 -9.615 4.434 24.337 79 2H5* A 8 2H5' A 8 -8.033 4.007 23.652 80 H4* A 8 H4' A 8 -10.747 2.956 22.725 81 H3* A 8 H3' A 8 -8.383 1.794 24.229 82 1H2* A 8 H2' A 8 -8.830 -0.328 23.191 83 2HO* A 8 2HO' A 8 -10.662 -0.598 21.875 84 H1* A 8 H1' A 8 -9.057 0.686 20.679 85 H8 A 8 H8 A 8 -6.543 3.032 22.062 86 1H6 A 8 1H6 A 8 -2.309 -1.406 21.261 87 2H6 A 8 2H6 A 8 -2.584 0.295 21.578 88 H2 A 8 H2 A 8 -6.353 -3.298 20.971 89 1H5* G 9 1H5' G 9 -11.451 -1.160 24.654 90 2H5* G 9 2H5' G 9 -11.501 -1.766 26.322 91 H4* G 9 H4' G 9 -11.085 -3.556 24.622 92 H3* G 9 H3' G 9 -8.857 -2.999 26.614 93 1H2* G 9 H2' G 9 -7.816 -5.014 25.714 94 2HO* G 9 2HO' G 9 -9.927 -6.090 25.437 95 H1* G 9 H1' G 9 -8.240 -4.259 23.107 96 H8 G 9 H8 G 9 -7.456 -1.000 24.856 97 H1 G 9 H1 G 9 -2.280 -4.630 23.763 98 1H2 G 9 1H2 G 9 -4.620 -7.243 23.422 99 2H2 G 9 2H2 G 9 -2.929 -6.798 23.467 100 1H5* C 10 1H5' C 10 -9.473 -7.318 26.917 101 2H5* C 10 2H5' C 10 -9.385 -7.748 28.634 102 H4* C 10 H4' C 10 -7.685 -8.929 27.245 103 H3* C 10 H3' C 10 -6.627 -6.970 29.327 104 1H2* C 10 H2' C 10 -4.448 -7.813 28.824 105 2HO* C 10 2HO' C 10 -5.825 -9.868 27.423 106 H1* C 10 H1' C 10 -4.931 -7.939 26.053 107 1H4 C 10 1H4 C 10 -3.118 -1.712 27.643 108 2H4 C 10 2H4 C 10 -1.648 -2.561 27.210 109 H5 C 10 H5 C 10 -5.303 -2.859 27.827 110 H6 C 10 H6 C 10 -6.426 -4.953 27.576 111 H3T C 10 3HO' C 10 -7.861 -8.791 30.052 112 1H5* G 1 H5' G 1 8.167 -3.818 25.428 113 2H5* G 1 2H5' G 1 9.587 -6.265 25.169 114 H4* G 1 H4' G 1 7.576 -7.226 26.259 115 H3* G 1 H3' G 1 7.508 -6.094 23.515 116 1H2* G 1 1H2' G 1 4.799 -6.915 23.971 117 2H2* G 1 2H2' G 1 5.417 -5.254 23.751 118 H1* G 1 H1' G 1 4.975 -6.824 26.310 119 H8 G 1 H8 G 1 5.302 -2.995 25.865 120 H1 G 1 H1 G 1 -0.730 -5.055 26.699 121 1H2 G 1 1H2 G 1 0.692 -8.256 26.353 122 2H2 G 1 2H2 G 1 -0.772 -7.324 26.576 123 1H5* C 2 1H5' C 2 4.775 -9.775 24.339 124 2H5* C 2 2H5' C 2 4.836 -10.867 22.938 125 H4* C 2 H4' C 2 2.521 -10.534 23.650 126 H3* C 2 H3' C 2 3.406 -9.874 20.942 127 1H2* C 2 1H2' C 2 1.005 -8.501 20.787 128 2H2* C 2 2H2' C 2 2.589 -7.735 21.085 129 H1* C 2 H1' C 2 0.617 -8.757 23.179 130 1H4 C 2 1H4 C 2 0.985 -2.012 23.244 131 2H4 C 2 2H4 C 2 -0.661 -2.458 23.650 132 H5 C 2 H5 C 2 2.720 -3.713 22.728 133 H6 C 2 H6 C 2 3.124 -6.088 22.497 134 1H5* T 3 1H5' T 3 -1.012 -10.829 22.020 135 2H5* T 3 2H5' T 3 -1.711 -11.911 20.799 136 H4* T 3 H4' T 3 -3.353 -10.310 21.635 137 H3* T 3 H3' T 3 -2.705 -10.560 18.784 138 1H2* T 3 1H2' T 3 -4.109 -8.162 18.549 139 2H2* T 3 2H2' T 3 -2.335 -8.319 18.509 140 H1* T 3 H1' T 3 -4.106 -7.778 20.922 141 H3 T 3 H3 T 3 -3.350 -3.303 20.804 142 1H5M T 3 1H5M T 3 1.264 -3.996 20.135 143 2H5M T 3 2H5M T 3 1.394 -5.757 19.975 144 3H5M T 3 3H5M T 3 0.908 -4.773 18.582 145 H6 T 3 H6 T 3 -0.611 -7.109 19.772 146 1H5* T 4 1H5' T 4 -7.123 -9.285 16.349 147 2H5* T 4 2H5' T 4 -5.592 -8.429 16.653 148 H4* T 4 H4' T 4 -8.312 -7.642 17.806 149 H3* T 4 H3' T 4 -6.593 -6.472 15.578 150 1H2* T 4 1H2' T 4 -8.846 -5.182 17.181 151 2H2* T 4 2H2' T 4 -7.620 -4.345 16.187 152 H1* T 4 H1' T 4 -7.421 -4.840 18.918 153 H3 T 4 H3 T 4 -4.609 -1.380 18.111 154 1H5M T 4 1H5M T 4 -1.992 -6.024 17.259 155 2H5M T 4 2H5M T 4 -2.046 -5.045 15.779 156 3H5M T 4 3H5M T 4 -1.167 -4.456 17.201 157 H6 T 4 H6 T 4 -4.428 -6.106 17.234 158 1H5* C 5 1H5' C 5 -10.440 -4.697 15.561 159 2H5* C 5 2H5' C 5 -11.183 -4.709 13.951 160 H4* C 5 H4' C 5 -11.151 -2.405 14.962 161 H3* C 5 H3' C 5 -10.391 -3.081 12.319 162 1H2* C 5 1H2' C 5 -8.728 -0.924 12.323 163 2H2* C 5 2H2' C 5 -8.131 -2.568 12.703 164 H1* C 5 H1' C 5 -9.126 -0.424 14.629 165 1H4 C 5 1H4 C 5 -2.469 -1.442 15.145 166 2H4 C 5 2H4 C 5 -2.762 0.258 15.440 167 H5 C 5 H5 C 5 -4.298 -3.027 14.608 168 H6 C 5 H6 C 5 -6.686 -3.222 14.278 169 1H5* T 6 1H5' T 6 -10.810 1.535 13.603 170 2H5* T 6 2H5' T 6 -11.865 2.228 12.356 171 H4* T 6 H4' T 6 -10.299 3.909 13.024 172 H3* T 6 H3' T 6 -10.546 3.044 10.319 173 1H2* T 6 1H2' T 6 -7.944 3.749 9.800 174 2H2* T 6 2H2' T 6 -8.405 2.090 10.250 175 H1* T 6 H1' T 6 -7.537 4.344 12.134 176 H3 T 6 H3 T 6 -3.216 3.100 12.482 177 1H5M T 6 1H5M T 6 -4.308 -1.472 12.041 178 2H5M T 6 2H5M T 6 -6.066 -1.453 11.810 179 3H5M T 6 3H5M T 6 -4.988 -1.104 10.446 180 H6 T 6 H6 T 6 -7.236 0.648 11.571 181 1H5* C 7 1H5' C 7 -8.257 7.667 10.508 182 2H5* C 7 2H5' C 7 -8.803 8.240 8.918 183 H4* C 7 H4' C 7 -6.528 8.830 9.198 184 H3* C 7 H3' C 7 -6.936 6.585 7.172 185 1H2* C 7 1H2' C 7 -4.328 8.179 7.443 186 2H2* C 7 2H2' C 7 -4.768 6.541 6.853 187 H1* C 7 H1' C 7 -3.877 7.321 9.308 188 1H4 C 7 1H4 C 7 -2.383 1.020 9.627 189 2H4 C 7 2H4 C 7 -0.963 2.036 9.358 190 H5 C 7 H5 C 7 -4.741 2.060 9.283 191 H6 C 7 H6 C 7 -5.871 4.223 9.080 192 1H5* T 8 1H5' T 8 -4.103 10.242 6.586 193 2H5* T 8 2H5' T 8 -4.247 10.898 4.950 194 H4* T 8 H4' T 8 -1.818 10.665 5.689 195 H3* T 8 H3' T 8 -2.985 9.685 3.213 196 1H2* T 8 1H2' T 8 -0.554 8.317 3.083 197 2H2* T 8 2H2' T 8 -2.143 7.605 3.452 198 H1* T 8 H1' T 8 0.034 8.589 5.359 199 H3 T 8 H3 T 8 1.274 4.263 6.117 200 1H5M T 8 1H5M T 8 -3.196 2.845 6.207 201 2H5M T 8 2H5M T 8 -4.101 4.357 6.022 202 3H5M T 8 3H5M T 8 -3.505 3.499 4.587 203 H6 T 8 H6 T 8 -2.917 6.429 5.394 204 1H5* T 9 1H5' T 9 1.832 10.804 2.962 205 2H5* T 9 2H5' T 9 1.992 11.344 1.278 206 H4* T 9 H4' T 9 3.799 9.938 1.665 207 H3* T 9 H3' T 9 1.668 8.406 0.090 208 1H2* T 9 1H2' T 9 4.611 7.633 0.412 209 2H2* T 9 2H2' T 9 3.100 6.683 0.066 210 H1* T 9 H1' T 9 4.366 7.032 2.423 211 H3 T 9 H3 T 9 3.227 2.747 2.723 212 1H5M T 9 1H5M T 9 -1.366 3.834 2.948 213 2H5M T 9 2H5M T 9 -1.392 5.585 2.679 214 3H5M T 9 3H5M T 9 -1.194 4.482 1.307 215 H6 T 9 H6 T 9 0.671 6.771 2.141 216 1H5* C 10 1H5' C 10 6.093 9.042 -0.686 217 2H5* C 10 2H5' C 10 6.538 9.267 -2.384 218 H4* C 10 H4' C 10 8.166 7.849 -1.039 219 H3* C 10 H3' C 10 7.270 7.353 -3.698 220 1H2* C 10 1H2' C 10 7.713 4.679 -3.289 221 2H2* C 10 2H2' C 10 6.090 5.416 -3.168 222 H1* C 10 H1' C 10 8.095 4.872 -0.928 223 1H4 C 10 1H4 C 10 2.135 1.831 0.095 224 2H4 C 10 2H4 C 10 3.328 0.642 0.551 225 H5 C 10 H5 C 10 2.690 4.028 -0.820 226 H6 C 10 H6 C 10 4.538 5.506 -1.395 227 H3T C 10 3HO' C 10 9.419 6.243 -2.195 No H/Q in entry = 227 Start of MODEL 6 1 1H5* G 1 H5' G 1 3.102 -8.196 1.541 2 2H5* G 1 2H5' G 1 4.855 -9.430 0.802 3 H4* G 1 H4' G 1 6.136 -7.657 -0.385 4 H3* G 1 H3' G 1 4.418 -6.678 1.902 5 1H2* G 1 H2' G 1 5.648 -4.591 1.658 6 2HO* G 1 2HO' G 1 7.480 -4.471 0.380 7 H1* G 1 H1' G 1 5.669 -4.818 -1.178 8 H8 G 1 H8 G 1 2.162 -5.242 0.230 9 H1 G 1 H1 G 1 4.237 0.851 0.122 10 1H2 G 1 1H2 G 1 7.370 -0.623 -0.503 11 2H2 G 1 2H2 G 1 6.484 0.858 -0.223 12 1H5* A 2 1H5' A 2 8.798 -5.584 2.567 13 2H5* A 2 2H5' A 2 9.084 -5.456 4.308 14 H4* A 2 H4' A 2 9.715 -3.428 2.945 15 H3* A 2 H3' A 2 7.624 -3.082 5.109 16 1H2* A 2 H2' A 2 7.921 -0.691 4.727 17 2HO* A 2 2HO' A 2 10.122 -1.463 3.090 18 H1* A 2 H1' A 2 7.955 -0.982 1.965 19 H8 A 2 H8 A 2 5.287 -3.193 3.561 20 1H6 A 2 1H6 A 2 1.657 1.816 3.491 21 2H6 A 2 2H6 A 2 1.715 0.075 3.672 22 H2 A 2 H2 A 2 5.869 3.146 2.766 23 1H5* A 3 1H5' A 3 10.900 -0.134 5.772 24 2H5* A 3 2H5' A 3 11.079 0.143 7.510 25 H4* A 3 H4' A 3 10.621 2.212 6.152 26 H3* A 3 H3' A 3 8.581 1.456 8.269 27 1H2* A 3 H2' A 3 7.673 3.686 7.856 28 2HO* A 3 2HO' A 3 9.772 4.683 7.584 29 H1* A 3 H1' A 3 7.813 3.406 5.115 30 H8 A 3 H8 A 3 6.798 0.062 6.623 31 1H6 A 3 1H6 A 3 1.000 2.225 6.564 32 2H6 A 3 2H6 A 3 2.013 0.808 6.758 33 H2 A 3 H2 A 3 3.730 5.677 5.889 34 1H5* G 4 1H5' G 4 10.154 5.619 9.243 35 2H5* G 4 2H5' G 4 10.025 5.820 10.998 36 H4* G 4 H4' G 4 8.695 7.483 9.592 37 H3* G 4 H3' G 4 7.225 5.710 11.571 38 1H2* G 4 H2' G 4 5.282 7.069 11.086 39 2HO* G 4 2HO' G 4 5.468 8.929 9.823 40 H1* G 4 H1' G 4 5.755 7.079 8.348 41 H8 G 4 H8 G 4 6.452 3.585 9.760 42 H1 G 4 H1 G 4 0.212 4.959 9.112 43 1H2 G 4 1H2 G 4 1.372 8.271 8.707 44 2H2 G 4 2H2 G 4 -0.023 7.226 8.820 45 1H5* A 5 1H5' A 5 5.065 8.829 15.036 46 2H5* A 5 2H5' A 5 4.658 7.254 14.328 47 H4* A 5 H4' A 5 3.657 9.971 13.348 48 H3* A 5 H3' A 5 2.472 7.699 14.959 49 1H2* A 5 H2' A 5 0.333 8.142 13.948 50 2HO* A 5 2HO' A 5 0.632 10.481 13.962 51 H1* A 5 H1' A 5 1.290 8.280 11.410 52 H8 A 5 H8 A 5 3.637 5.786 12.785 53 1H6 A 5 1H6 A 5 -0.815 1.529 12.309 54 2H6 A 5 2H6 A 5 0.894 1.820 12.556 55 H2 A 5 H2 A 5 -2.748 5.515 11.903 56 1H5* G 6 1H5' G 6 -0.467 10.876 15.583 57 2H5* G 6 2H5' G 6 -0.970 10.832 17.284 58 H4* G 6 H4' G 6 -2.838 10.450 15.637 59 H3* G 6 H3' G 6 -2.167 8.178 17.540 60 1H2* G 6 H2' G 6 -4.214 7.156 16.708 61 2HO* G 6 2HO' G 6 -5.540 8.276 15.269 62 H1* G 6 H1' G 6 -3.576 7.656 14.080 63 H8 G 6 H8 G 6 -0.278 6.797 15.726 64 H1 G 6 H1 G 6 -4.069 1.698 14.807 65 1H2 G 6 1H2 G 6 -6.589 4.127 14.320 66 2H2 G 6 2H2 G 6 -6.215 2.424 14.425 67 1H5* A 7 1H5' A 7 -6.450 9.078 17.867 68 2H5* A 7 2H5' A 7 -6.994 8.865 19.540 69 H4* A 7 H4' A 7 -8.228 7.467 17.849 70 H3* A 7 H3' A 7 -6.671 6.003 20.008 71 1H2* A 7 H2' A 7 -7.829 4.008 19.182 72 2HO* A 7 2HO' A 7 -9.814 5.291 18.711 73 H1* A 7 H1' A 7 -7.281 4.594 16.563 74 H8 A 7 H8 A 7 -4.189 5.723 18.435 75 1H6 A 7 1H6 A 7 -2.368 -0.172 18.184 76 2H6 A 7 2H6 A 7 -1.885 1.486 18.477 77 H2 A 7 H2 A 7 -6.745 -0.051 17.236 78 1H5* A 8 1H5' A 8 -10.845 4.436 20.098 79 2H5* A 8 2H5' A 8 -11.261 4.124 21.789 80 H4* A 8 H4' A 8 -11.424 2.111 20.273 81 H3* A 8 H3' A 8 -9.471 2.022 22.596 82 1H2* A 8 H2' A 8 -9.230 -0.333 22.074 83 2HO* A 8 2HO' A 8 -11.446 -0.737 21.609 84 H1* A 8 H1' A 8 -9.067 0.105 19.342 85 H8 A 8 H8 A 8 -7.138 2.877 21.106 86 1H6 A 8 1H6 A 8 -2.361 -1.045 21.198 87 2H6 A 8 2H6 A 8 -2.889 0.607 21.448 88 H2 A 8 H2 A 8 -6.018 -3.373 20.084 89 1H5* G 9 1H5' G 9 -11.432 -1.829 25.611 90 2H5* G 9 2H5' G 9 -9.795 -1.242 25.253 91 H4* G 9 H4' G 9 -11.263 -3.500 23.812 92 H3* G 9 H3' G 9 -8.956 -3.314 25.765 93 1H2* G 9 H2' G 9 -7.903 -5.175 24.670 94 2HO* G 9 2HO' G 9 -9.980 -6.280 24.294 95 H1* G 9 H1' G 9 -8.261 -4.216 22.145 96 H8 G 9 H8 G 9 -7.830 -1.015 23.944 97 H1 G 9 H1 G 9 -2.312 -4.264 23.537 98 1H2 G 9 1H2 G 9 -4.380 -7.029 22.879 99 2H2 G 9 2H2 G 9 -2.750 -6.458 23.160 100 1H5* C 10 1H5' C 10 -9.394 -7.504 25.792 101 2H5* C 10 2H5' C 10 -9.458 -8.053 27.478 102 H4* C 10 H4' C 10 -7.544 -9.045 26.250 103 H3* C 10 H3' C 10 -6.818 -7.088 28.478 104 1H2* C 10 H2' C 10 -4.552 -7.799 28.146 105 2HO* C 10 2HO' C 10 -5.357 -10.044 27.819 106 H1* C 10 H1' C 10 -4.768 -7.805 25.346 107 1H4 C 10 1H4 C 10 -3.633 -1.514 27.239 108 2H4 C 10 2H4 C 10 -2.057 -2.245 27.019 109 H5 C 10 H5 C 10 -5.731 -2.817 27.110 110 H6 C 10 H6 C 10 -6.652 -4.984 26.696 111 H3T C 10 3HO' C 10 -7.962 -9.033 29.039 112 1H5* G 1 H5' G 1 8.443 -3.290 28.720 113 2H5* G 1 2H5' G 1 7.837 -3.167 26.507 114 H4* G 1 H4' G 1 7.758 -5.947 27.794 115 H3* G 1 H3' G 1 6.232 -4.753 25.444 116 1H2* G 1 1H2' G 1 5.550 -7.162 27.186 117 2H2* G 1 2H2' G 1 4.449 -6.279 26.088 118 H1* G 1 H1' G 1 4.752 -5.761 28.807 119 H8 G 1 H8 G 1 4.996 -2.306 27.621 120 H1 G 1 H1 G 1 -0.911 -4.672 26.714 121 1H2 G 1 1H2 G 1 0.682 -7.794 27.005 122 2H2 G 1 2H2 G 1 -0.815 -6.942 26.695 123 1H5* C 2 1H5' C 2 5.115 -8.690 25.474 124 2H5* C 2 2H5' C 2 5.543 -9.510 23.962 125 H4* C 2 H4' C 2 3.126 -9.831 24.541 126 H3* C 2 H3' C 2 4.173 -9.057 22.007 127 1H2* C 2 1H2' C 2 1.753 -7.905 21.479 128 2H2* C 2 2H2' C 2 3.164 -6.967 22.058 129 H1* C 2 H1' C 2 0.924 -8.220 23.709 130 1H4 C 2 1H4 C 2 0.826 -1.461 23.736 131 2H4 C 2 2H4 C 2 -0.840 -2.002 23.760 132 H5 C 2 H5 C 2 2.729 -3.044 23.740 133 H6 C 2 H6 C 2 3.326 -5.391 23.642 134 1H5* T 3 1H5' T 3 -0.374 -10.312 22.291 135 2H5* T 3 2H5' T 3 -0.672 -11.478 20.985 136 H4* T 3 H4' T 3 -2.590 -10.043 21.227 137 H3* T 3 H3' T 3 -1.103 -10.203 18.724 138 1H2* T 3 1H2' T 3 -2.433 -7.868 18.018 139 2H2* T 3 2H2' T 3 -0.758 -7.922 18.623 140 H1* T 3 H1' T 3 -3.307 -7.587 20.264 141 H3 T 3 H3 T 3 -3.057 -3.050 20.481 142 1H5M T 3 1H5M T 3 1.634 -3.193 20.920 143 2H5M T 3 2H5M T 3 2.002 -4.925 20.815 144 3H5M T 3 3H5M T 3 1.739 -3.981 19.335 145 H6 T 3 H6 T 3 0.274 -6.496 20.178 146 1H5* T 4 1H5' T 4 -5.695 -9.026 18.863 147 2H5* T 4 2H5' T 4 -6.491 -9.820 17.490 148 H4* T 4 H4' T 4 -7.485 -7.649 17.946 149 H3* T 4 H3' T 4 -6.429 -8.393 15.352 150 1H2* T 4 1H2' T 4 -6.364 -5.659 14.784 151 2H2* T 4 2H2' T 4 -4.950 -6.639 15.201 152 H1* T 4 H1' T 4 -6.795 -5.058 17.053 153 H3 T 4 H3 T 4 -4.105 -1.440 17.570 154 1H5M T 4 1H5M T 4 -0.646 -4.716 15.918 155 2H5M T 4 2H5M T 4 -0.229 -4.092 17.525 156 3H5M T 4 3H5M T 4 -0.860 -5.739 17.352 157 H6 T 4 H6 T 4 -3.181 -6.085 16.809 158 1H5* C 5 1H5' C 5 -9.660 -4.881 15.614 159 2H5* C 5 2H5' C 5 -10.713 -5.004 14.189 160 H4* C 5 H4' C 5 -10.226 -2.682 14.656 161 H3* C 5 H3' C 5 -9.595 -3.851 12.084 162 1H2* C 5 1H2' C 5 -7.898 -1.719 11.743 163 2H2* C 5 2H2' C 5 -7.335 -3.324 12.289 164 H1* C 5 H1' C 5 -8.226 -0.970 13.995 165 1H4 C 5 1H4 C 5 -1.548 -1.690 14.514 166 2H4 C 5 2H4 C 5 -1.953 -0.006 14.789 167 H5 C 5 H5 C 5 -3.314 -3.396 14.029 168 H6 C 5 H6 C 5 -5.694 -3.715 13.741 169 1H5* T 6 1H5' T 6 -10.145 0.746 12.996 170 2H5* T 6 2H5' T 6 -11.202 1.385 11.723 171 H4* T 6 H4' T 6 -9.708 3.128 12.497 172 H3* T 6 H3' T 6 -9.930 2.374 9.744 173 1H2* T 6 1H2' T 6 -7.359 3.247 9.288 174 2H2* T 6 2H2' T 6 -7.747 1.542 9.619 175 H1* T 6 H1' T 6 -6.942 3.694 11.651 176 H3 T 6 H3 T 6 -2.600 2.498 11.781 177 1H5M T 6 1H5M T 6 -4.382 -1.704 9.730 178 2H5M T 6 2H5M T 6 -3.669 -2.077 11.311 179 3H5M T 6 3H5M T 6 -5.431 -2.069 11.113 180 H6 T 6 H6 T 6 -6.625 0.022 10.949 181 1H5* C 7 1H5' C 7 -8.053 6.617 10.954 182 2H5* C 7 2H5' C 7 -8.721 7.787 9.798 183 H4* C 7 H4' C 7 -6.476 8.403 10.492 184 H3* C 7 H3' C 7 -7.282 8.163 7.751 185 1H2* C 7 1H2' C 7 -4.662 7.695 7.021 186 2H2* C 7 2H2' C 7 -5.847 6.395 7.277 187 H1* C 7 H1' C 7 -3.965 7.632 9.331 188 1H4 C 7 1H4 C 7 -1.848 1.293 8.687 189 2H4 C 7 2H4 C 7 -0.454 2.333 8.918 190 H5 C 7 H5 C 7 -4.156 2.234 8.459 191 H6 C 7 H6 C 7 -5.446 4.259 8.555 192 1H5* T 8 1H5' T 8 -3.077 10.482 8.429 193 2H5* T 8 2H5' T 8 -3.082 11.829 7.269 194 H4* T 8 H4' T 8 -0.902 10.728 7.272 195 H3* T 8 H3' T 8 -2.581 10.738 4.813 196 1H2* T 8 1H2' T 8 -0.359 9.171 3.999 197 2H2* T 8 2H2' T 8 -2.027 8.622 4.269 198 H1* T 8 H1' T 8 0.304 8.676 6.230 199 H3 T 8 H3 T 8 1.073 4.249 5.833 200 1H5M T 8 1H5M T 8 -4.298 4.895 5.814 201 2H5M T 8 2H5M T 8 -3.696 4.260 4.270 202 3H5M T 8 3H5M T 8 -3.547 3.290 5.746 203 H6 T 8 H6 T 8 -2.931 6.887 5.625 204 1H5* T 9 1H5' T 9 2.003 11.286 4.954 205 2H5* T 9 2H5' T 9 2.620 12.319 3.650 206 H4* T 9 H4' T 9 4.103 10.403 4.189 207 H3* T 9 H3' T 9 3.086 10.961 1.483 208 1H2* T 9 1H2' T 9 4.226 8.396 1.029 209 2H2* T 9 2H2' T 9 2.500 8.796 1.036 210 H1* T 9 H1' T 9 4.286 7.868 3.332 211 H3 T 9 H3 T 9 2.903 3.566 2.974 212 1H5M T 9 1H5M T 9 -1.601 4.868 2.718 213 2H5M T 9 2H5M T 9 -1.522 6.635 2.824 214 3H5M T 9 3H5M T 9 -1.271 5.828 1.264 215 H6 T 9 H6 T 9 0.603 7.757 2.581 216 1H5* C 10 1H5' C 10 7.204 8.768 2.070 217 2H5* C 10 2H5' C 10 8.364 9.373 0.869 218 H4* C 10 H4' C 10 8.619 6.991 1.139 219 H3* C 10 H3' C 10 7.976 8.160 -1.461 220 1H2* C 10 1H2' C 10 7.302 5.594 -2.226 221 2H2* C 10 2H2' C 10 6.101 6.840 -1.770 222 H1* C 10 H1' C 10 7.434 4.793 0.050 223 1H4 C 10 1H4 C 10 0.862 3.365 -0.146 224 2H4 C 10 2H4 C 10 1.732 1.854 0.014 225 H5 C 10 H5 C 10 2.029 5.550 -0.387 226 H6 C 10 H6 C 10 4.201 6.614 -0.408 227 H3T C 10 3HO' C 10 9.444 6.509 -2.089 No H/Q in entry = 227 Start of MODEL 7 1 1H5* G 1 H5' G 1 5.185 -9.375 1.834 2 2H5* G 1 2H5' G 1 7.588 -10.691 2.583 3 H4* G 1 H4' G 1 8.660 -9.007 1.102 4 H3* G 1 H3' G 1 7.033 -7.840 3.393 5 1H2* G 1 H2' G 1 8.028 -5.736 2.780 6 2HO* G 1 2HO' G 1 10.152 -6.550 2.436 7 H1* G 1 H1' G 1 7.798 -6.230 0.032 8 H8 G 1 H8 G 1 4.524 -7.223 1.631 9 H1 G 1 H1 G 1 5.298 -0.858 1.117 10 1H2 G 1 1H2 G 1 8.647 -1.664 0.485 11 2H2 G 1 2H2 G 1 7.462 -0.394 0.691 12 1H5* A 2 1H5' A 2 10.292 -5.387 6.490 13 2H5* A 2 2H5' A 2 8.564 -5.225 6.099 14 H4* A 2 H4' A 2 10.833 -3.785 4.639 15 H3* A 2 H3' A 2 8.788 -2.953 6.720 16 1H2* A 2 H2' A 2 8.824 -0.748 5.743 17 2HO* A 2 2HO' A 2 11.104 -0.658 5.425 18 H1* A 2 H1' A 2 8.849 -1.701 3.131 19 H8 A 2 H8 A 2 6.392 -3.931 4.830 20 1H6 A 2 1H6 A 2 2.467 -1.123 4.300 21 2H6 A 2 2H6 A 2 2.229 0.564 3.892 22 H2 A 2 H2 A 2 6.305 2.339 3.420 23 1H5* A 3 1H5' A 3 10.739 1.062 9.280 24 2H5* A 3 2H5' A 3 9.101 0.477 8.934 25 H4* A 3 H4' A 3 10.683 2.511 7.296 26 H3* A 3 H3' A 3 8.388 2.629 9.261 27 1H2* A 3 H2' A 3 7.307 4.333 7.984 28 2HO* A 3 2HO' A 3 9.768 4.465 6.558 29 H1* A 3 H1' A 3 7.719 3.183 5.536 30 H8 A 3 H8 A 3 7.209 0.144 7.622 31 1H6 A 3 1H6 A 3 1.144 1.054 6.884 32 2H6 A 3 2H6 A 3 2.387 -0.055 7.428 33 H2 A 3 H2 A 3 3.213 4.810 5.682 34 1H5* G 4 1H5' G 4 8.022 7.050 11.569 35 2H5* G 4 2H5' G 4 6.997 5.640 11.228 36 H4* G 4 H4' G 4 7.160 8.221 9.606 37 H3* G 4 H3' G 4 5.055 6.858 11.318 38 1H2* G 4 H2' G 4 3.362 7.801 9.896 39 2HO* G 4 2HO' G 4 3.972 9.198 8.182 40 H1* G 4 H1' G 4 4.567 6.990 7.590 41 H8 G 4 H8 G 4 5.632 4.240 9.854 42 H1 G 4 H1 G 4 -0.662 4.078 8.593 43 1H2 G 4 1H2 G 4 -0.126 7.410 7.523 44 2H2 G 4 2H2 G 4 -1.299 6.140 7.765 45 1H5* A 5 1H5' A 5 3.051 10.407 10.609 46 2H5* A 5 2H5' A 5 2.599 11.133 12.162 47 H4* A 5 H4' A 5 0.635 10.840 10.719 48 H3* A 5 H3' A 5 0.706 9.022 13.156 49 1H2* A 5 H2' A 5 -1.600 8.545 12.611 50 2HO* A 5 2HO' A 5 -2.663 9.684 10.997 51 H1* A 5 H1' A 5 -1.075 8.246 9.912 52 H8 A 5 H8 A 5 1.856 6.729 11.745 53 1H6 A 5 1H6 A 5 -1.568 1.607 12.296 54 2H6 A 5 2H6 A 5 0.032 2.306 12.444 55 H2 A 5 H2 A 5 -4.300 4.902 11.060 56 1H5* G 6 1H5' G 6 -2.955 11.463 13.241 57 2H5* G 6 2H5' G 6 -3.406 11.831 14.916 58 H4* G 6 H4' G 6 -5.183 10.607 13.607 59 H3* G 6 H3' G 6 -4.001 9.207 16.033 60 1H2* G 6 H2' G 6 -5.750 7.562 15.719 61 2HO* G 6 2HO' G 6 -7.422 9.048 15.179 62 H1* G 6 H1' G 6 -5.404 7.467 12.968 63 H8 G 6 H8 G 6 -1.965 7.637 14.647 64 H1 G 6 H1 G 6 -4.676 1.813 14.725 65 1H2 G 6 1H2 G 6 -6.936 2.051 14.305 66 2H2 G 6 2H2 G 6 -7.618 3.608 13.906 67 1H5* A 7 1H5' A 7 -8.051 8.638 19.284 68 2H5* A 7 2H5' A 7 -6.603 7.680 18.918 69 H4* A 7 H4' A 7 -9.362 7.326 17.652 70 H3* A 7 H3' A 7 -7.721 5.819 19.701 71 1H2* A 7 H2' A 7 -8.645 3.753 18.869 72 2HO* A 7 2HO' A 7 -10.786 4.723 18.492 73 H1* A 7 H1' A 7 -8.217 4.339 16.249 74 H8 A 7 H8 A 7 -5.309 6.073 17.721 75 1H6 A 7 1H6 A 7 -2.327 2.325 18.260 76 2H6 A 7 2H6 A 7 -2.531 0.586 18.252 77 H2 A 7 H2 A 7 -6.886 -0.165 17.564 78 1H5* A 8 1H5' A 8 -11.568 3.836 20.086 79 2H5* A 8 2H5' A 8 -11.895 3.608 21.814 80 H4* A 8 H4' A 8 -11.794 1.473 20.504 81 H3* A 8 H3' A 8 -9.691 1.873 22.661 82 1H2* A 8 H2' A 8 -9.156 -0.483 22.269 83 2HO* A 8 2HO' A 8 -11.401 -1.087 21.895 84 H1* A 8 H1' A 8 -9.095 -0.169 19.547 85 H8 A 8 H8 A 8 -7.707 3.079 20.900 86 1H6 A 8 1H6 A 8 -3.115 1.684 21.418 87 2H6 A 8 2H6 A 8 -2.300 0.133 21.395 88 H2 A 8 H2 A 8 -5.492 -2.949 20.793 89 1H5* G 9 1H5' G 9 -11.889 -1.961 23.558 90 2H5* G 9 2H5' G 9 -11.914 -2.168 25.317 91 H4* G 9 H4' G 9 -10.791 -4.034 24.010 92 H3* G 9 H3' G 9 -9.160 -2.505 26.067 93 1H2* G 9 H2' G 9 -7.476 -4.239 25.708 94 2HO* G 9 2HO' G 9 -9.137 -5.930 25.455 95 H1* G 9 H1' G 9 -7.696 -4.107 22.967 96 H8 G 9 H8 G 9 -8.047 -0.537 24.238 97 H1 G 9 H1 G 9 -1.992 -2.660 24.197 98 1H2 G 9 1H2 G 9 -3.474 -5.845 23.973 99 2H2 G 9 2H2 G 9 -1.990 -4.936 24.144 100 1H5* C 10 1H5' C 10 -8.651 -6.733 27.186 101 2H5* C 10 2H5' C 10 -8.666 -6.816 28.956 102 H4* C 10 H4' C 10 -6.538 -7.660 27.949 103 H3* C 10 H3' C 10 -6.337 -5.164 29.691 104 1H2* C 10 H2' C 10 -3.956 -5.442 29.525 105 2HO* C 10 2HO' C 10 -4.278 -7.821 29.708 106 H1* C 10 H1' C 10 -4.040 -6.108 26.793 107 1H4 C 10 1H4 C 10 -4.243 0.546 27.473 108 2H4 C 10 2H4 C 10 -2.553 0.118 27.297 109 H5 C 10 H5 C 10 -6.027 -1.156 27.662 110 H6 C 10 H6 C 10 -6.483 -3.500 27.662 111 H3T C 10 3HO' C 10 -5.618 -6.802 31.171 112 1H5* G 1 H5' G 1 7.911 1.104 29.350 113 2H5* G 1 2H5' G 1 8.260 0.786 27.102 114 H4* G 1 H4' G 1 7.588 -1.693 28.756 115 H3* G 1 H3' G 1 7.627 -1.219 25.817 116 1H2* G 1 1H2' G 1 5.215 -2.739 26.257 117 2H2* G 1 2H2' G 1 5.387 -1.073 25.636 118 H1* G 1 H1' G 1 4.991 -2.029 28.485 119 H8 G 1 H8 G 1 4.394 1.556 27.279 120 H1 G 1 H1 G 1 -0.930 -2.045 27.382 121 1H2 G 1 1H2 G 1 1.315 -4.712 27.869 122 2H2 G 1 2H2 G 1 -0.352 -4.228 27.650 123 1H5* C 2 1H5' C 2 5.821 -5.335 27.041 124 2H5* C 2 2H5' C 2 6.492 -6.559 25.941 125 H4* C 2 H4' C 2 4.078 -6.856 26.103 126 H3* C 2 H3' C 2 5.387 -6.319 23.553 127 1H2* C 2 1H2' C 2 2.827 -5.752 22.658 128 2H2* C 2 2H2' C 2 4.025 -4.510 23.117 129 H1* C 2 H1' C 2 1.936 -5.813 24.918 130 1H4 C 2 1H4 C 2 0.523 0.711 23.878 131 2H4 C 2 2H4 C 2 -1.000 -0.143 24.015 132 H5 C 2 H5 C 2 2.707 -0.459 24.027 133 H6 C 2 H6 C 2 3.754 -2.629 24.293 134 1H5* T 3 1H5' T 3 1.195 -8.504 23.714 135 2H5* T 3 2H5' T 3 1.198 -9.805 22.505 136 H4* T 3 H4' T 3 -0.954 -8.714 22.567 137 H3* T 3 H3' T 3 0.632 -8.846 20.117 138 1H2* T 3 1H2' T 3 -1.089 -6.886 19.159 139 2H2* T 3 2H2' T 3 0.556 -6.584 19.761 140 H1* T 3 H1' T 3 -2.048 -6.536 21.347 141 H3 T 3 H3 T 3 -2.636 -2.040 21.032 142 1H5M T 3 1H5M T 3 2.243 -2.249 19.840 143 2H5M T 3 2H5M T 3 2.003 -1.255 21.288 144 3H5M T 3 3H5M T 3 2.687 -2.884 21.436 145 H6 T 3 H6 T 3 1.278 -4.819 21.115 146 1H5* T 4 1H5' T 4 -4.141 -8.630 20.126 147 2H5* T 4 2H5' T 4 -4.692 -9.687 18.814 148 H4* T 4 H4' T 4 -6.210 -7.780 19.078 149 H3* T 4 H3' T 4 -4.840 -8.385 16.556 150 1H2* T 4 1H2' T 4 -5.765 -5.750 16.032 151 2H2* T 4 2H2' T 4 -4.057 -6.181 16.172 152 H1* T 4 H1' T 4 -6.055 -5.088 18.184 153 H3 T 4 H3 T 4 -4.032 -1.019 17.951 154 1H5M T 4 1H5M T 4 0.248 -2.966 18.120 155 2H5M T 4 2H5M T 4 -0.091 -4.702 18.201 156 3H5M T 4 3H5M T 4 -0.106 -3.868 16.635 157 H6 T 4 H6 T 4 -2.343 -5.510 17.859 158 1H5* C 5 1H5' C 5 -8.931 -5.948 16.160 159 2H5* C 5 2H5' C 5 -9.637 -6.267 14.568 160 H4* C 5 H4' C 5 -9.837 -3.965 15.126 161 H3* C 5 H3' C 5 -7.691 -4.298 12.958 162 1H2* C 5 1H2' C 5 -9.331 -1.872 13.907 163 2H2* C 5 2H2' C 5 -7.861 -1.829 12.899 164 H1* C 5 H1' C 5 -7.980 -1.628 15.681 165 1H4 C 5 1H4 C 5 -1.562 -1.061 14.914 166 2H4 C 5 2H4 C 5 -2.278 0.543 14.945 167 H5 C 5 H5 C 5 -3.000 -3.116 14.635 168 H6 C 5 H6 C 5 -5.271 -3.891 14.579 169 1H5* T 6 1H5' T 6 -10.757 -1.239 12.253 170 2H5* T 6 2H5' T 6 -11.404 -1.304 10.607 171 H4* T 6 H4' T 6 -10.758 0.999 11.341 172 H3* T 6 H3' T 6 -10.194 -0.226 8.841 173 1H2* T 6 1H2' T 6 -7.918 1.288 8.567 174 2H2* T 6 2H2' T 6 -7.912 -0.381 9.166 175 H1* T 6 H1' T 6 -7.996 2.210 10.796 176 H3 T 6 H3 T 6 -3.597 2.075 11.835 177 1H5M T 6 1H5M T 6 -3.501 -2.618 11.824 178 2H5M T 6 2H5M T 6 -5.221 -3.037 11.725 179 3H5M T 6 3H5M T 6 -4.297 -2.725 10.242 180 H6 T 6 H6 T 6 -6.810 -1.354 10.878 181 1H5* C 7 1H5' C 7 -9.347 4.422 9.271 182 2H5* C 7 2H5' C 7 -9.996 5.202 7.815 183 H4* C 7 H4' C 7 -8.007 6.316 8.545 184 H3* C 7 H3' C 7 -8.296 5.278 5.880 185 1H2* C 7 1H2' C 7 -5.556 5.171 5.626 186 2H2* C 7 2H2' C 7 -6.540 3.761 6.088 187 H1* C 7 H1' C 7 -5.257 5.809 7.946 188 1H4 C 7 1H4 C 7 -1.959 0.085 9.102 189 2H4 C 7 2H4 C 7 -0.811 1.412 9.112 190 H5 C 7 H5 C 7 -4.361 0.449 8.489 191 H6 C 7 H6 C 7 -5.992 2.132 7.947 192 1H5* T 8 1H5' T 8 -4.643 8.488 6.393 193 2H5* T 8 2H5' T 8 -4.748 9.494 4.932 194 H4* T 8 H4' T 8 -2.419 8.935 5.374 195 H3* T 8 H3' T 8 -3.746 8.028 2.882 196 1H2* T 8 1H2' T 8 -1.251 6.732 2.634 197 2H2* T 8 2H2' T 8 -2.820 5.966 2.973 198 H1* T 8 H1' T 8 -0.731 6.980 4.946 199 H3 T 8 H3 T 8 0.911 2.852 5.719 200 1H5M T 8 1H5M T 8 -3.585 1.470 3.998 201 2H5M T 8 2H5M T 8 -3.420 0.959 5.688 202 3H5M T 8 3H5M T 8 -4.463 2.334 5.276 203 H6 T 8 H6 T 8 -3.495 4.465 4.692 204 1H5* T 9 1H5' T 9 0.759 10.009 2.940 205 2H5* T 9 2H5' T 9 1.091 10.512 1.270 206 H4* T 9 H4' T 9 3.114 9.612 2.296 207 H3* T 9 H3' T 9 1.926 7.728 0.196 208 1H2* T 9 1H2' T 9 4.724 7.860 1.408 209 2H2* T 9 2H2' T 9 3.984 6.503 0.536 210 H1* T 9 H1' T 9 4.051 6.808 3.233 211 H3 T 9 H3 T 9 3.310 2.394 3.198 212 1H5M T 9 1H5M T 9 -0.711 3.109 0.816 213 2H5M T 9 2H5M T 9 -1.377 3.632 2.372 214 3H5M T 9 3H5M T 9 -1.075 4.821 1.087 215 H6 T 9 H6 T 9 0.741 6.166 1.699 216 1H5* C 10 1H5' C 10 5.706 6.954 -3.100 217 2H5* C 10 2H5' C 10 4.579 6.026 -2.089 218 H4* C 10 H4' C 10 7.500 6.579 -1.391 219 H3* C 10 H3' C 10 6.079 4.179 -2.606 220 1H2* C 10 1H2' C 10 8.652 4.206 -0.986 221 2H2* C 10 2H2' C 10 7.671 2.785 -1.449 222 H1* C 10 H1' C 10 7.354 4.075 0.963 223 1H4 C 10 1H4 C 10 1.686 0.679 0.228 224 2H4 C 10 2H4 C 10 2.868 -0.541 0.642 225 H5 C 10 H5 C 10 2.290 3.022 -0.243 226 H6 C 10 H6 C 10 4.080 4.602 -0.218 227 H3T C 10 3HO' C 10 7.425 5.534 -3.932 No H/Q in entry = 227 Start of MODEL 8 1 1H5* G 1 H5' G 1 8.718 -10.318 1.345 2 2H5* G 1 2H5' G 1 8.464 -9.594 3.511 3 H4* G 1 H4' G 1 10.774 -8.365 1.918 4 H3* G 1 H3' G 1 9.094 -7.302 4.212 5 1H2* G 1 H2' G 1 9.541 -5.115 3.315 6 2HO* G 1 2HO' G 1 11.781 -5.452 2.908 7 H1* G 1 H1' G 1 9.382 -6.049 0.633 8 H8 G 1 H8 G 1 6.342 -7.189 2.571 9 H1 G 1 H1 G 1 6.107 -1.010 0.791 10 1H2 G 1 1H2 G 1 9.545 -1.439 0.185 11 2H2 G 1 2H2 G 1 8.192 -0.331 0.192 12 1H5* A 2 1H5' A 2 11.817 -3.837 6.793 13 2H5* A 2 2H5' A 2 10.120 -4.058 6.311 14 H4* A 2 H4' A 2 12.194 -2.396 4.798 15 H3* A 2 H3' A 2 9.807 -1.763 6.544 16 1H2* A 2 H2' A 2 9.554 0.295 5.237 17 2HO* A 2 2HO' A 2 11.081 0.782 3.629 18 H1* A 2 H1' A 2 9.803 -1.042 2.848 19 H8 A 2 H8 A 2 7.953 -3.542 4.905 20 1H6 A 2 1H6 A 2 3.499 -1.682 4.516 21 2H6 A 2 2H6 A 2 2.867 -0.136 3.989 22 H2 A 2 H2 A 2 6.415 2.372 2.912 23 1H5* A 3 1H5' A 3 11.507 2.068 6.052 24 2H5* A 3 2H5' A 3 11.657 2.852 7.633 25 H4* A 3 H4' A 3 10.377 4.218 6.001 26 H3* A 3 H3' A 3 8.798 3.187 8.385 27 1H2* A 3 H2' A 3 7.084 4.727 7.661 28 2HO* A 3 2HO' A 3 8.486 6.470 7.128 29 H1* A 3 H1' A 3 7.431 4.099 4.960 30 H8 A 3 H8 A 3 7.548 0.947 7.086 31 1H6 A 3 1H6 A 3 1.368 0.904 6.683 32 2H6 A 3 2H6 A 3 2.794 -0.006 7.140 33 H2 A 3 H2 A 3 2.794 4.880 5.253 34 1H5* G 4 1H5' G 4 7.395 7.352 11.065 35 2H5* G 4 2H5' G 4 6.645 5.813 10.588 36 H4* G 4 H4' G 4 6.373 8.460 9.089 37 H3* G 4 H3' G 4 4.529 6.867 10.901 38 1H2* G 4 H2' G 4 2.680 7.773 9.609 39 2HO* G 4 2HO' G 4 3.788 9.865 9.284 40 H1* G 4 H1' G 4 3.812 7.097 7.219 41 H8 G 4 H8 G 4 5.137 4.356 9.350 42 H1 G 4 H1 G 4 -1.189 3.788 8.380 43 1H2 G 4 1H2 G 4 -0.967 7.133 7.317 44 2H2 G 4 2H2 G 4 -2.013 5.763 7.607 45 1H5* A 5 1H5' A 5 2.320 10.424 10.541 46 2H5* A 5 2H5' A 5 1.874 10.979 12.164 47 H4* A 5 H4' A 5 -0.097 10.678 10.717 48 H3* A 5 H3' A 5 0.120 8.708 13.025 49 1H2* A 5 H2' A 5 -2.196 8.174 12.471 50 2HO* A 5 2HO' A 5 -2.793 10.363 11.963 51 H1* A 5 H1' A 5 -1.655 7.999 9.779 52 H8 A 5 H8 A 5 1.425 6.588 11.416 53 1H6 A 5 1H6 A 5 -1.753 1.316 12.151 54 2H6 A 5 2H6 A 5 -0.169 2.065 12.193 55 H2 A 5 H2 A 5 -4.672 4.510 11.122 56 1H5* G 6 1H5' G 6 -3.659 11.080 13.583 57 2H5* G 6 2H5' G 6 -4.001 11.174 15.320 58 H4* G 6 H4' G 6 -5.791 10.080 13.892 59 H3* G 6 H3' G 6 -4.519 8.460 16.122 60 1H2* G 6 H2' G 6 -6.265 6.823 15.674 61 2HO* G 6 2HO' G 6 -7.321 8.746 13.860 62 H1* G 6 H1' G 6 -5.876 6.939 12.945 63 H8 G 6 H8 G 6 -2.397 7.164 14.446 64 H1 G 6 H1 G 6 -5.008 1.308 14.861 65 1H2 G 6 1H2 G 6 -7.271 1.494 14.625 66 2H2 G 6 2H2 G 6 -8.018 3.024 14.231 67 1H5* A 7 1H5' A 7 -8.864 8.256 16.608 68 2H5* A 7 2H5' A 7 -9.271 8.349 18.329 69 H4* A 7 H4' A 7 -10.181 6.319 17.182 70 H3* A 7 H3' A 7 -8.156 5.860 19.400 71 1H2* A 7 H2' A 7 -8.820 3.522 19.222 72 2HO* A 7 2HO' A 7 -11.088 4.053 18.832 73 H1* A 7 H1' A 7 -8.713 3.527 16.474 74 H8 A 7 H8 A 7 -5.825 5.683 17.642 75 1H6 A 7 1H6 A 7 -2.558 2.182 18.199 76 2H6 A 7 2H6 A 7 -2.638 0.434 18.281 77 H2 A 7 H2 A 7 -6.953 -0.658 17.859 78 1H5* A 8 1H5' A 8 -11.968 3.676 20.501 79 2H5* A 8 2H5' A 8 -12.046 3.618 22.268 80 H4* A 8 H4' A 8 -11.976 1.362 21.093 81 H3* A 8 H3' A 8 -9.776 2.054 23.067 82 1H2* A 8 H2' A 8 -9.137 -0.288 22.847 83 2HO* A 8 2HO' A 8 -10.399 -1.707 21.649 84 H1* A 8 H1' A 8 -9.314 -0.245 20.104 85 H8 A 8 H8 A 8 -7.885 3.110 21.255 86 1H6 A 8 1H6 A 8 -3.224 1.790 21.431 87 2H6 A 8 2H6 A 8 -2.395 0.248 21.356 88 H2 A 8 H2 A 8 -5.572 -2.878 21.007 89 1H5* G 9 1H5' G 9 -11.714 -1.750 24.194 90 2H5* G 9 2H5' G 9 -11.733 -1.935 25.957 91 H4* G 9 H4' G 9 -10.560 -3.798 24.732 92 H3* G 9 H3' G 9 -8.912 -2.107 26.645 93 1H2* G 9 H2' G 9 -7.167 -3.778 26.301 94 2HO* G 9 2HO' G 9 -8.752 -5.552 26.213 95 H1* G 9 H1' G 9 -7.508 -3.813 23.569 96 H8 G 9 H8 G 9 -7.945 -0.193 24.700 97 H1 G 9 H1 G 9 -1.822 -2.074 24.371 98 1H2 G 9 1H2 G 9 -3.183 -5.313 24.533 99 2H2 G 9 2H2 G 9 -1.730 -4.338 24.536 100 1H5* C 10 1H5' C 10 -8.239 -6.289 27.960 101 2H5* C 10 2H5' C 10 -8.170 -6.268 29.731 102 H4* C 10 H4' C 10 -6.071 -7.125 28.667 103 H3* C 10 H3' C 10 -5.850 -4.533 30.262 104 1H2* C 10 H2' C 10 -3.474 -4.770 30.000 105 2HO* C 10 2HO' C 10 -3.650 -7.111 30.361 106 H1* C 10 H1' C 10 -3.671 -5.606 27.319 107 1H4 C 10 1H4 C 10 -3.942 1.073 27.571 108 2H4 C 10 2H4 C 10 -2.260 0.653 27.317 109 H5 C 10 H5 C 10 -5.683 -0.633 27.991 110 H6 C 10 H6 C 10 -6.101 -2.978 28.180 111 H3T C 10 3HO' C 10 -5.281 -7.274 30.826 112 1H5* G 1 H5' G 1 8.429 1.584 25.850 113 2H5* G 1 2H5' G 1 9.733 0.363 27.283 114 H4* G 1 H4' G 1 7.925 -1.018 28.309 115 H3* G 1 H3' G 1 8.013 -0.365 25.420 116 1H2* G 1 1H2' G 1 5.596 -1.877 25.681 117 2H2* G 1 2H2' G 1 5.759 -0.153 25.248 118 H1* G 1 H1' G 1 5.349 -1.428 27.972 119 H8 G 1 H8 G 1 4.638 2.220 26.891 120 H1 G 1 H1 G 1 -0.596 -1.481 27.372 121 1H2 G 1 1H2 G 1 1.728 -4.095 27.781 122 2H2 G 1 2H2 G 1 0.041 -3.647 27.667 123 1H5* C 2 1H5' C 2 6.297 -4.600 26.532 124 2H5* C 2 2H5' C 2 6.909 -5.760 25.333 125 H4* C 2 H4' C 2 4.532 -6.099 25.656 126 H3* C 2 H3' C 2 5.615 -5.363 23.025 127 1H2* C 2 1H2' C 2 2.932 -4.958 22.394 128 2H2* C 2 2H2' C 2 4.127 -3.677 22.731 129 H1* C 2 H1' C 2 2.288 -5.055 24.751 130 1H4 C 2 1H4 C 2 0.509 1.356 23.612 131 2H4 C 2 2H4 C 2 -0.960 0.451 23.909 132 H5 C 2 H5 C 2 2.747 0.294 23.652 133 H6 C 2 H6 C 2 3.914 -1.807 23.933 134 1H5* T 3 1H5' T 3 1.768 -8.389 23.260 135 2H5* T 3 2H5' T 3 1.788 -9.306 21.741 136 H4* T 3 H4' T 3 -0.476 -8.726 22.385 137 H3* T 3 H3' T 3 0.468 -7.175 19.922 138 1H2* T 3 1H2' T 3 -2.347 -7.711 21.010 139 2H2* T 3 2H2' T 3 -1.873 -6.469 19.818 140 H1* T 3 H1' T 3 -2.095 -6.123 22.554 141 H3 T 3 H3 T 3 -2.718 -1.929 21.154 142 1H5M T 3 1H5M T 3 2.010 -1.439 21.023 143 2H5M T 3 2H5M T 3 2.584 -3.103 20.817 144 3H5M T 3 3H5M T 3 1.878 -2.231 19.445 145 H6 T 3 H6 T 3 1.048 -4.907 20.997 146 1H5* T 4 1H5' T 4 -3.379 -9.211 19.705 147 2H5* T 4 2H5' T 4 -3.728 -9.969 18.147 148 H4* T 4 H4' T 4 -5.523 -8.408 19.064 149 H3* T 4 H3' T 4 -4.569 -8.638 16.356 150 1H2* T 4 1H2' T 4 -5.603 -6.072 15.980 151 2H2* T 4 2H2' T 4 -3.884 -6.469 16.124 152 H1* T 4 H1' T 4 -5.849 -5.557 18.267 153 H3 T 4 H3 T 4 -4.105 -1.339 18.216 154 1H5M T 4 1H5M T 4 -0.110 -4.126 16.541 155 2H5M T 4 2H5M T 4 0.275 -2.926 17.787 156 3H5M T 4 3H5M T 4 0.087 -4.633 18.230 157 H6 T 4 H6 T 4 -2.143 -5.688 17.697 158 1H5* C 5 1H5' C 5 -8.552 -6.346 17.062 159 2H5* C 5 2H5' C 5 -9.762 -6.862 15.869 160 H4* C 5 H4' C 5 -9.886 -4.454 16.180 161 H3* C 5 H3' C 5 -9.389 -5.622 13.571 162 1H2* C 5 1H2' C 5 -8.490 -3.118 12.858 163 2H2* C 5 2H2' C 5 -7.386 -4.456 13.313 164 H1* C 5 H1' C 5 -8.565 -2.313 15.119 165 1H4 C 5 1H4 C 5 -1.885 -1.505 14.920 166 2H4 C 5 2H4 C 5 -2.606 0.085 15.056 167 H5 C 5 H5 C 5 -3.255 -3.563 14.665 168 H6 C 5 H6 C 5 -5.532 -4.402 14.571 169 1H5* T 6 1H5' T 6 -11.054 -2.150 10.168 170 2H5* T 6 2H5' T 6 -9.435 -2.534 10.788 171 H4* T 6 H4' T 6 -10.874 0.150 11.067 172 H3* T 6 H3' T 6 -8.561 -0.814 9.336 173 1H2* T 6 1H2' T 6 -9.352 2.020 10.134 174 2H2* T 6 2H2' T 6 -7.798 1.514 9.424 175 H1* T 6 H1' T 6 -8.226 1.780 12.086 176 H3 T 6 H3 T 6 -3.777 1.685 11.713 177 1H5M T 6 1H5M T 6 -3.806 -3.023 11.860 178 2H5M T 6 2H5M T 6 -5.534 -3.423 11.853 179 3H5M T 6 3H5M T 6 -4.701 -3.058 10.330 180 H6 T 6 H6 T 6 -7.174 -1.694 11.373 181 1H5* C 7 1H5' C 7 -10.076 2.963 8.189 182 2H5* C 7 2H5' C 7 -10.397 3.128 6.457 183 H4* C 7 H4' C 7 -9.034 4.996 7.471 184 H3* C 7 H3' C 7 -8.652 3.741 4.969 185 1H2* C 7 1H2' C 7 -5.933 4.114 5.094 186 2H2* C 7 2H2' C 7 -6.709 2.597 5.610 187 H1* C 7 H1' C 7 -6.046 5.031 7.326 188 1H4 C 7 1H4 C 7 -2.268 -0.149 9.397 189 2H4 C 7 2H4 C 7 -1.220 1.249 9.308 190 H5 C 7 H5 C 7 -4.615 -0.094 8.612 191 H6 C 7 H6 C 7 -6.356 1.323 7.771 192 1H5* T 8 1H5' T 8 -5.603 7.471 5.550 193 2H5* T 8 2H5' T 8 -5.732 8.362 4.017 194 H4* T 8 H4' T 8 -3.394 8.187 4.623 195 H3* T 8 H3' T 8 -4.393 6.878 2.156 196 1H2* T 8 1H2' T 8 -1.735 5.951 2.173 197 2H2* T 8 2H2' T 8 -3.194 4.991 2.511 198 H1* T 8 H1' T 8 -1.404 6.482 4.472 199 H3 T 8 H3 T 8 0.734 2.743 5.803 200 1H5M T 8 1H5M T 8 -3.307 0.298 5.894 201 2H5M T 8 2H5M T 8 -4.495 1.452 5.258 202 3H5M T 8 3H5M T 8 -3.446 0.554 4.146 203 H6 T 8 H6 T 8 -3.764 3.594 4.370 204 1H5* T 9 1H5' T 9 -0.234 8.902 2.635 205 2H5* T 9 2H5' T 9 0.241 9.727 1.137 206 H4* T 9 H4' T 9 2.164 8.686 2.286 207 H3* T 9 H3' T 9 1.427 8.086 -0.498 208 1H2* T 9 1H2' T 9 3.379 6.065 -0.112 209 2H2* T 9 2H2' T 9 1.630 5.817 -0.269 210 H1* T 9 H1' T 9 3.299 6.248 2.251 211 H3 T 9 H3 T 9 3.476 1.791 3.079 212 1H5M T 9 1H5M T 9 -0.842 1.344 1.111 213 2H5M T 9 2H5M T 9 -1.369 1.807 2.728 214 3H5M T 9 3H5M T 9 -1.566 2.947 1.384 215 H6 T 9 H6 T 9 -0.008 4.693 1.509 216 1H5* C 10 1H5' C 10 5.954 7.690 0.784 217 2H5* C 10 2H5' C 10 6.950 8.356 -0.527 218 H4* C 10 H4' C 10 7.981 6.363 0.337 219 H3* C 10 H3' C 10 7.192 6.552 -2.472 220 1H2* C 10 1H2' C 10 7.512 3.813 -2.543 221 2H2* C 10 2H2' C 10 5.921 4.621 -2.411 222 H1* C 10 H1' C 10 7.722 3.692 -0.137 223 1H4 C 10 1H4 C 10 2.073 0.071 0.241 224 2H4 C 10 2H4 C 10 3.406 -0.955 0.731 225 H5 C 10 H5 C 10 2.432 2.384 -0.622 226 H6 C 10 H6 C 10 4.106 4.094 -0.988 227 H3T C 10 3HO' C 10 9.337 6.578 -1.608 No H/Q in entry = 227 Start of MODEL 9 1 1H5* G 1 H5' G 1 7.220 -9.651 2.868 2 2H5* G 1 2H5' G 1 5.743 -9.936 0.467 3 H4* G 1 H4' G 1 7.567 -8.233 0.318 4 H3* G 1 H3' G 1 6.074 -7.064 2.675 5 1H2* G 1 H2' G 1 6.975 -4.909 1.883 6 2HO* G 1 2HO' G 1 9.076 -5.842 1.364 7 H1* G 1 H1' G 1 6.543 -5.662 -0.819 8 H8 G 1 H8 G 1 3.373 -6.291 1.136 9 H1 G 1 H1 G 1 4.550 -0.044 0.123 10 1H2 G 1 1H2 G 1 7.756 -1.187 -0.773 11 2H2 G 1 2H2 G 1 6.717 0.199 -0.535 12 1H5* A 2 1H5' A 2 10.328 -5.147 2.662 13 2H5* A 2 2H5' A 2 10.654 -4.776 4.359 14 H4* A 2 H4' A 2 10.884 -2.851 2.747 15 H3* A 2 H3' A 2 8.858 -2.545 4.991 16 1H2* A 2 H2' A 2 8.905 -0.175 4.335 17 2HO* A 2 2HO' A 2 11.260 -0.314 3.831 18 H1* A 2 H1' A 2 8.720 -0.811 1.646 19 H8 A 2 H8 A 2 6.520 -3.233 3.542 20 1H6 A 2 1H6 A 2 2.235 1.220 3.597 21 2H6 A 2 2H6 A 2 2.549 -0.491 3.801 22 H2 A 2 H2 A 2 6.162 3.087 2.511 23 1H5* A 3 1H5' A 3 11.578 0.932 5.283 24 2H5* A 3 2H5' A 3 11.902 1.176 7.004 25 H4* A 3 H4' A 3 11.010 3.212 5.895 26 H3* A 3 H3' A 3 9.226 1.938 8.002 27 1H2* A 3 H2' A 3 7.949 3.966 7.863 28 2HO* A 3 2HO' A 3 9.726 5.424 7.761 29 H1* A 3 H1' A 3 8.155 4.117 5.070 30 H8 A 3 H8 A 3 7.442 0.571 6.290 31 1H6 A 3 1H6 A 3 1.461 2.155 6.422 32 2H6 A 3 2H6 A 3 2.620 0.849 6.569 33 H2 A 3 H2 A 3 3.796 5.877 5.697 34 1H5* G 4 1H5' G 4 9.096 5.589 11.814 35 2H5* G 4 2H5' G 4 7.952 4.409 11.131 36 H4* G 4 H4' G 4 8.342 7.278 10.167 37 H3* G 4 H3' G 4 6.134 5.846 11.682 38 1H2* G 4 H2' G 4 4.574 7.354 10.592 39 2HO* G 4 2HO' G 4 6.153 9.164 10.631 40 H1* G 4 H1' G 4 5.591 6.887 8.106 41 H8 G 4 H8 G 4 6.172 3.555 9.667 42 H1 G 4 H1 G 4 -0.079 4.794 8.847 43 1H2 G 4 1H2 G 4 1.122 8.122 8.319 44 2H2 G 4 2H2 G 4 -0.289 7.098 8.371 45 1H5* A 5 1H5' A 5 4.738 9.839 11.865 46 2H5* A 5 2H5' A 5 4.400 10.230 13.559 47 H4* A 5 H4' A 5 2.445 10.621 12.100 48 H3* A 5 H3' A 5 2.161 8.379 14.131 49 1H2* A 5 H2' A 5 -0.200 8.443 13.562 50 2HO* A 5 2HO' A 5 -0.990 10.019 12.159 51 H1* A 5 H1' A 5 0.301 8.515 10.852 52 H8 A 5 H8 A 5 2.977 6.242 12.155 53 1H6 A 5 1H6 A 5 -1.297 1.794 12.533 54 2H6 A 5 2H6 A 5 0.414 2.170 12.560 55 H2 A 5 H2 A 5 -3.442 5.662 11.937 56 1H5* G 6 1H5' G 6 -1.052 11.246 14.686 57 2H5* G 6 2H5' G 6 -1.382 11.475 16.411 58 H4* G 6 H4' G 6 -3.391 10.756 15.077 59 H3* G 6 H3' G 6 -2.377 8.881 17.245 60 1H2* G 6 H2' G 6 -4.418 7.649 16.891 61 2HO* G 6 2HO' G 6 -5.797 9.479 16.672 62 H1* G 6 H1' G 6 -4.274 7.861 14.115 63 H8 G 6 H8 G 6 -0.775 7.092 15.355 64 H1 G 6 H1 G 6 -4.689 1.989 15.339 65 1H2 G 6 1H2 G 6 -7.227 4.355 14.909 66 2H2 G 6 2H2 G 6 -6.821 2.665 15.100 67 1H5* A 7 1H5' A 7 -6.217 8.705 20.743 68 2H5* A 7 2H5' A 7 -4.955 7.575 20.205 69 H4* A 7 H4' A 7 -7.766 7.799 19.032 70 H3* A 7 H3' A 7 -6.373 5.829 20.869 71 1H2* A 7 H2' A 7 -7.706 4.070 19.879 72 2HO* A 7 2HO' A 7 -9.598 5.562 19.658 73 H1* A 7 H1' A 7 -7.219 4.847 17.321 74 H8 A 7 H8 A 7 -3.995 5.814 18.878 75 1H6 A 7 1H6 A 7 -2.317 -0.132 18.493 76 2H6 A 7 2H6 A 7 -1.769 1.514 18.746 77 H2 A 7 H2 A 7 -6.737 0.088 17.900 78 1H5* A 8 1H5' A 8 -10.517 4.591 21.073 79 2H5* A 8 2H5' A 8 -10.931 4.367 22.781 80 H4* A 8 H4' A 8 -11.295 2.305 21.416 81 H3* A 8 H3' A 8 -9.152 2.216 23.572 82 1H2* A 8 H2' A 8 -9.036 -0.147 23.157 83 2HO* A 8 2HO' A 8 -11.300 -0.489 22.974 84 H1* A 8 H1' A 8 -9.206 0.129 20.386 85 H8 A 8 H8 A 8 -6.870 2.829 21.676 86 1H6 A 8 1H6 A 8 -2.406 -1.446 21.308 87 2H6 A 8 2H6 A 8 -2.767 0.259 21.485 88 H2 A 8 H2 A 8 -6.342 -3.544 20.995 89 1H5* G 9 1H5' G 9 -10.766 -1.141 27.102 90 2H5* G 9 2H5' G 9 -9.207 -0.650 26.400 91 H4* G 9 H4' G 9 -10.923 -3.006 25.484 92 H3* G 9 H3' G 9 -8.336 -2.706 27.036 93 1H2* G 9 H2' G 9 -7.571 -4.763 26.043 94 2HO* G 9 2HO' G 9 -9.735 -5.749 26.125 95 H1* G 9 H1' G 9 -8.291 -4.062 23.502 96 H8 G 9 H8 G 9 -7.335 -0.731 24.817 97 H1 G 9 H1 G 9 -2.231 -4.535 23.984 98 1H2 G 9 1H2 G 9 -4.614 -7.125 23.987 99 2H2 G 9 2H2 G 9 -2.917 -6.703 23.934 100 1H5* C 10 1H5' C 10 -8.936 -6.818 27.655 101 2H5* C 10 2H5' C 10 -8.765 -7.165 29.387 102 H4* C 10 H4' C 10 -7.114 -8.417 28.026 103 H3* C 10 H3' C 10 -5.960 -6.262 29.856 104 1H2* C 10 H2' C 10 -3.809 -7.153 29.286 105 2HO* C 10 2HO' C 10 -4.757 -9.363 29.370 106 H1* C 10 H1' C 10 -4.454 -7.479 26.573 107 1H4 C 10 1H4 C 10 -2.738 -1.098 27.460 108 2H4 C 10 2H4 C 10 -1.245 -1.957 27.144 109 H5 C 10 H5 C 10 -4.897 -2.260 27.781 110 H6 C 10 H6 C 10 -5.977 -4.392 27.782 111 H3T C 10 3HO' C 10 -7.094 -8.049 30.821 112 1H5* G 1 H5' G 1 9.403 -4.691 27.432 113 2H5* G 1 2H5' G 1 9.131 -4.377 25.172 114 H4* G 1 H4' G 1 7.931 -6.929 26.364 115 H3* G 1 H3' G 1 7.414 -5.432 23.801 116 1H2* G 1 1H2' G 1 5.010 -6.816 24.835 117 2H2* G 1 2H2' G 1 5.239 -5.132 24.258 118 H1* G 1 H1' G 1 5.451 -6.329 27.004 119 H8 G 1 H8 G 1 5.801 -2.572 26.265 120 H1 G 1 H1 G 1 -0.267 -4.474 27.215 121 1H2 G 1 1H2 G 1 1.135 -7.700 27.279 122 2H2 G 1 2H2 G 1 -0.325 -6.741 27.366 123 1H5* C 2 1H5' C 2 5.168 -9.612 24.287 124 2H5* C 2 2H5' C 2 5.009 -10.273 22.649 125 H4* C 2 H4' C 2 2.908 -10.533 23.832 126 H3* C 2 H3' C 2 2.758 -8.329 21.718 127 1H2* C 2 1H2' C 2 0.552 -9.920 23.112 128 2H2* C 2 2H2' C 2 0.364 -8.390 22.217 129 H1* C 2 H1' C 2 0.764 -8.606 24.958 130 1H4 C 2 1H4 C 2 1.192 -2.129 23.542 131 2H4 C 2 2H4 C 2 -0.499 -2.458 23.859 132 H5 C 2 H5 C 2 2.873 -3.946 23.330 133 H6 C 2 H6 C 2 3.201 -6.328 23.478 134 1H5* T 3 1H5' T 3 -0.600 -11.091 21.281 135 2H5* T 3 2H5' T 3 -0.860 -11.443 19.561 136 H4* T 3 H4' T 3 -2.946 -10.685 20.631 137 H3* T 3 H3' T 3 -1.748 -8.714 18.632 138 1H2* T 3 1H2' T 3 -4.586 -8.908 19.728 139 2H2* T 3 2H2' T 3 -3.844 -7.508 18.911 140 H1* T 3 H1' T 3 -3.932 -7.893 21.649 141 H3 T 3 H3 T 3 -3.337 -3.426 21.003 142 1H5M T 3 1H5M T 3 1.314 -4.105 20.752 143 2H5M T 3 2H5M T 3 1.464 -5.868 20.878 144 3H5M T 3 3H5M T 3 1.127 -5.120 19.309 145 H6 T 3 H6 T 3 -0.510 -7.265 20.470 146 1H5* T 4 1H5' T 4 -5.979 -9.317 17.696 147 2H5* T 4 2H5' T 4 -6.160 -9.415 15.931 148 H4* T 4 H4' T 4 -7.599 -7.659 16.818 149 H3* T 4 H3' T 4 -5.235 -6.693 15.155 150 1H2* T 4 1H2' T 4 -7.641 -4.931 15.813 151 2H2* T 4 2H2' T 4 -5.937 -4.576 15.513 152 H1* T 4 H1' T 4 -7.030 -4.869 18.038 153 H3 T 4 H3 T 4 -4.125 -1.391 18.221 154 1H5M T 4 1H5M T 4 -1.195 -5.871 17.693 155 2H5M T 4 2H5M T 4 -1.144 -4.976 16.161 156 3H5M T 4 3H5M T 4 -0.451 -4.262 17.630 157 H6 T 4 H6 T 4 -3.634 -6.056 17.176 158 1H5* C 5 1H5' C 5 -9.523 -5.390 14.492 159 2H5* C 5 2H5' C 5 -9.994 -5.419 12.783 160 H4* C 5 H4' C 5 -10.770 -3.333 14.026 161 H3* C 5 H3' C 5 -9.736 -3.458 11.435 162 1H2* C 5 1H2' C 5 -8.639 -0.985 11.783 163 2H2* C 5 2H2' C 5 -7.699 -2.486 11.970 164 H1* C 5 H1' C 5 -9.096 -0.772 14.078 165 1H4 C 5 1H4 C 5 -2.467 -1.334 15.275 166 2H4 C 5 2H4 C 5 -2.901 0.297 15.725 167 H5 C 5 H5 C 5 -4.059 -2.918 14.267 168 H6 C 5 H6 C 5 -6.377 -3.214 13.590 169 1H5* T 6 1H5' T 6 -10.868 0.872 12.784 170 2H5* T 6 2H5' T 6 -11.878 1.596 11.519 171 H4* T 6 H4' T 6 -10.383 3.265 12.257 172 H3* T 6 H3' T 6 -10.349 2.416 9.526 173 1H2* T 6 1H2' T 6 -7.716 3.176 9.276 174 2H2* T 6 2H2' T 6 -8.196 1.505 9.658 175 H1* T 6 H1' T 6 -7.576 3.751 11.656 176 H3 T 6 H3 T 6 -3.298 2.720 12.565 177 1H5M T 6 1H5M T 6 -3.929 -1.821 11.522 178 2H5M T 6 2H5M T 6 -5.648 -1.923 11.113 179 3H5M T 6 3H5M T 6 -4.485 -1.345 9.907 180 H6 T 6 H6 T 6 -6.950 0.125 10.860 181 1H5* C 7 1H5' C 7 -8.504 7.141 10.181 182 2H5* C 7 2H5' C 7 -8.960 7.810 8.602 183 H4* C 7 H4' C 7 -6.794 8.690 9.264 184 H3* C 7 H3' C 7 -6.618 6.603 7.027 185 1H2* C 7 1H2' C 7 -4.503 8.601 7.990 186 2H2* C 7 2H2' C 7 -4.315 7.220 6.892 187 H1* C 7 H1' C 7 -4.005 7.416 9.576 188 1H4 C 7 1H4 C 7 -2.301 1.165 9.292 189 2H4 C 7 2H4 C 7 -0.873 2.198 9.247 190 H5 C 7 H5 C 7 -4.619 2.197 8.973 191 H6 C 7 H6 C 7 -5.785 4.321 8.752 192 1H5* T 8 1H5' T 8 -3.404 10.585 7.367 193 2H5* T 8 2H5' T 8 -3.603 11.565 5.905 194 H4* T 8 H4' T 8 -1.361 10.667 5.994 195 H3* T 8 H3' T 8 -3.190 9.845 3.801 196 1H2* T 8 1H2' T 8 -0.880 8.332 3.203 197 2H2* T 8 2H2' T 8 -2.435 7.728 3.808 198 H1* T 8 H1' T 8 0.041 8.514 5.403 199 H3 T 8 H3 T 8 1.304 4.197 5.825 200 1H5M T 8 1H5M T 8 -3.492 3.457 4.697 201 2H5M T 8 2H5M T 8 -3.175 2.771 6.297 202 3H5M T 8 3H5M T 8 -4.099 4.281 6.143 203 H6 T 8 H6 T 8 -2.959 6.356 5.716 204 1H5* T 9 1H5' T 9 1.270 10.955 3.464 205 2H5* T 9 2H5' T 9 1.676 11.722 1.915 206 H4* T 9 H4' T 9 3.459 10.215 2.790 207 H3* T 9 H3' T 9 2.284 10.008 0.103 208 1H2* T 9 1H2' T 9 3.763 7.583 0.139 209 2H2* T 9 2H2' T 9 1.997 7.740 0.181 210 H1* T 9 H1' T 9 3.988 7.598 2.490 211 H3 T 9 H3 T 9 3.215 3.158 3.095 212 1H5M T 9 1H5M T 9 -1.432 3.781 2.925 213 2H5M T 9 2H5M T 9 -1.593 5.538 2.762 214 3H5M T 9 3H5M T 9 -1.337 4.533 1.321 215 H6 T 9 H6 T 9 0.336 6.854 2.065 216 1H5* C 10 1H5' C 10 6.660 8.437 0.730 217 2H5* C 10 2H5' C 10 7.644 8.946 -0.659 218 H4* C 10 H4' C 10 8.203 6.691 -0.081 219 H3* C 10 H3' C 10 7.123 7.318 -2.729 220 1H2* C 10 1H2' C 10 6.736 4.598 -2.984 221 2H2* C 10 2H2' C 10 5.430 5.755 -2.586 222 H1* C 10 H1' C 10 7.203 4.222 -0.641 223 1H4 C 10 1H4 C 10 0.907 2.068 0.287 224 2H4 C 10 2H4 C 10 1.975 0.692 0.472 225 H5 C 10 H5 C 10 1.741 4.308 -0.416 226 H6 C 10 H6 C 10 3.739 5.585 -0.904 227 H3T C 10 3HO' C 10 8.884 5.285 -1.790 No H/Q in entry = 227 Start of MODEL 10 1 1H5* G 1 H5' G 1 6.239 -10.358 -0.524 2 2H5* G 1 2H5' G 1 5.002 -9.409 1.851 3 H4* G 1 H4' G 1 7.268 -8.306 0.111 4 H3* G 1 H3' G 1 6.179 -7.450 2.816 5 1H2* G 1 H2' G 1 6.877 -5.231 2.240 6 2HO* G 1 2HO' G 1 8.941 -5.818 1.417 7 H1* G 1 H1' G 1 6.200 -5.581 -0.505 8 H8 G 1 H8 G 1 3.296 -6.591 1.713 9 H1 G 1 H1 G 1 3.702 -0.282 0.537 10 1H2 G 1 1H2 G 1 7.031 -1.025 -0.330 11 2H2 G 1 2H2 G 1 5.843 0.223 -0.014 12 1H5* A 2 1H5' A 2 9.571 -5.186 5.572 13 2H5* A 2 2H5' A 2 7.894 -4.943 5.033 14 H4* A 2 H4' A 2 10.341 -3.467 3.936 15 H3* A 2 H3' A 2 8.093 -2.757 5.826 16 1H2* A 2 H2' A 2 8.364 -0.441 5.075 17 2HO* A 2 2HO' A 2 10.019 0.069 3.613 18 H1* A 2 H1' A 2 8.373 -1.177 2.422 19 H8 A 2 H8 A 2 5.986 -3.611 3.979 20 1H6 A 2 1H6 A 2 1.805 0.941 4.097 21 2H6 A 2 2H6 A 2 2.067 -0.789 4.212 22 H2 A 2 H2 A 2 5.793 2.788 3.301 23 1H5* A 3 1H5' A 3 10.886 0.460 6.298 24 2H5* A 3 2H5' A 3 11.060 0.849 8.018 25 H4* A 3 H4' A 3 10.405 2.800 6.623 26 H3* A 3 H3' A 3 8.326 1.898 8.651 27 1H2* A 3 H2' A 3 7.288 4.055 8.146 28 2HO* A 3 2HO' A 3 9.305 5.207 7.948 29 H1* A 3 H1' A 3 7.581 3.693 5.426 30 H8 A 3 H8 A 3 6.730 0.331 6.989 31 1H6 A 3 1H6 A 3 0.811 2.154 6.739 32 2H6 A 3 2H6 A 3 1.894 0.806 7.021 33 H2 A 3 H2 A 3 3.365 5.722 5.970 34 1H5* G 4 1H5' G 4 9.497 6.167 9.648 35 2H5* G 4 2H5' G 4 9.194 6.401 11.377 36 H4* G 4 H4' G 4 7.928 7.936 9.802 37 H3* G 4 H3' G 4 6.301 6.159 11.653 38 1H2* G 4 H2' G 4 4.424 7.590 10.948 39 2HO* G 4 2HO' G 4 5.856 9.513 10.811 40 H1* G 4 H1' G 4 5.106 7.337 8.291 41 H8 G 4 H8 G 4 5.869 3.957 9.863 42 H1 G 4 H1 G 4 -0.418 5.112 9.210 43 1H2 G 4 1H2 G 4 0.613 8.445 8.799 44 2H2 G 4 2H2 G 4 -0.737 7.342 8.930 45 1H5* A 5 1H5' A 5 4.744 10.170 12.289 46 2H5* A 5 2H5' A 5 4.568 10.401 14.035 47 H4* A 5 H4' A 5 2.466 10.833 12.802 48 H3* A 5 H3' A 5 2.436 8.421 14.652 49 1H2* A 5 H2' A 5 0.033 8.490 14.325 50 2HO* A 5 2HO' A 5 -0.933 10.186 13.233 51 H1* A 5 H1' A 5 0.268 8.886 11.588 52 H8 A 5 H8 A 5 2.956 6.416 12.539 53 1H6 A 5 1H6 A 5 -1.441 2.053 12.372 54 2H6 A 5 2H6 A 5 0.282 2.367 12.420 55 H2 A 5 H2 A 5 -3.484 6.000 12.399 56 1H5* G 6 1H5' G 6 -0.628 11.373 15.867 57 2H5* G 6 2H5' G 6 -0.865 11.328 17.625 58 H4* G 6 H4' G 6 -2.954 10.903 16.286 59 H3* G 6 H3' G 6 -1.959 8.637 18.054 60 1H2* G 6 H2' G 6 -4.097 7.599 17.548 61 2HO* G 6 2HO' G 6 -5.257 9.670 17.601 62 H1* G 6 H1' G 6 -3.923 8.174 14.856 63 H8 G 6 H8 G 6 -0.441 7.201 16.081 64 H1 G 6 H1 G 6 -4.403 2.209 15.263 65 1H2 G 6 1H2 G 6 -6.917 4.647 15.274 66 2H2 G 6 2H2 G 6 -6.536 2.940 15.240 67 1H5* A 7 1H5' A 7 -6.192 9.512 19.291 68 2H5* A 7 2H5' A 7 -6.349 9.084 21.002 69 H4* A 7 H4' A 7 -7.834 7.814 19.369 70 H3* A 7 H3' A 7 -5.938 6.269 21.161 71 1H2* A 7 H2' A 7 -7.079 4.279 20.345 72 2HO* A 7 2HO' A 7 -8.850 6.084 19.036 73 H1* A 7 H1' A 7 -6.988 5.080 17.726 74 H8 A 7 H8 A 7 -3.694 6.161 19.308 75 1H6 A 7 1H6 A 7 -1.794 0.345 18.314 76 2H6 A 7 2H6 A 7 -1.301 1.967 18.753 77 H2 A 7 H2 A 7 -6.214 0.477 17.709 78 1H5* A 8 1H5' A 8 -10.093 4.757 21.561 79 2H5* A 8 2H5' A 8 -10.386 4.173 23.207 80 H4* A 8 H4' A 8 -10.758 2.462 21.388 81 H3* A 8 H3' A 8 -8.617 1.878 23.461 82 1H2* A 8 H2' A 8 -8.595 -0.366 22.474 83 2HO* A 8 2HO' A 8 -10.927 -0.365 22.097 84 H1* A 8 H1' A 8 -8.495 0.600 19.911 85 H8 A 8 H8 A 8 -6.418 2.985 22.036 86 1H6 A 8 1H6 A 8 -1.756 -0.978 21.206 87 2H6 A 8 2H6 A 8 -2.221 0.630 21.721 88 H2 A 8 H2 A 8 -5.542 -3.059 20.039 89 1H5* G 9 1H5' G 9 -11.575 -1.535 23.499 90 2H5* G 9 2H5' G 9 -11.642 -2.158 25.156 91 H4* G 9 H4' G 9 -10.927 -3.845 23.399 92 H3* G 9 H3' G 9 -9.012 -3.181 25.660 93 1H2* G 9 H2' G 9 -7.687 -5.039 24.836 94 2HO* G 9 2HO' G 9 -8.479 -6.352 23.171 95 H1* G 9 H1' G 9 -7.950 -4.282 22.189 96 H8 G 9 H8 G 9 -7.490 -1.113 24.259 97 H1 G 9 H1 G 9 -2.045 -4.373 23.324 98 1H2 G 9 1H2 G 9 -4.192 -7.042 22.504 99 2H2 G 9 2H2 G 9 -2.543 -6.529 22.781 100 1H5* C 10 1H5' C 10 -9.401 -7.520 25.601 101 2H5* C 10 2H5' C 10 -9.452 -8.122 27.267 102 H4* C 10 H4' C 10 -7.561 -9.088 25.961 103 H3* C 10 H3' C 10 -6.802 -7.271 28.293 104 1H2* C 10 H2' C 10 -4.544 -7.990 27.913 105 2HO* C 10 2HO' C 10 -5.386 -10.205 27.477 106 H1* C 10 H1' C 10 -4.777 -7.864 25.112 107 1H4 C 10 1H4 C 10 -3.492 -1.709 27.366 108 2H4 C 10 2H4 C 10 -1.944 -2.423 26.963 109 H5 C 10 H5 C 10 -5.599 -3.003 27.320 110 H6 C 10 H6 C 10 -6.562 -5.129 26.815 111 H3T C 10 3HO' C 10 -7.974 -9.227 28.747 112 1H5* G 1 H5' G 1 8.664 -3.913 25.641 113 2H5* G 1 2H5' G 1 9.602 -5.685 26.748 114 H4* G 1 H4' G 1 7.489 -6.760 27.535 115 H3* G 1 H3' G 1 7.783 -5.566 24.841 116 1H2* G 1 1H2' G 1 5.061 -6.438 24.873 117 2H2* G 1 2H2' G 1 5.665 -4.758 24.809 118 H1* G 1 H1' G 1 4.896 -6.440 27.216 119 H8 G 1 H8 G 1 5.157 -2.598 26.986 120 H1 G 1 H1 G 1 -0.845 -4.855 26.528 121 1H2 G 1 1H2 G 1 0.736 -7.991 26.309 122 2H2 G 1 2H2 G 1 -0.777 -7.113 26.275 123 1H5* C 2 1H5' C 2 4.966 -9.270 25.161 124 2H5* C 2 2H5' C 2 5.321 -10.350 23.795 125 H4* C 2 H4' C 2 2.910 -10.105 24.022 126 H3* C 2 H3' C 2 4.291 -9.332 21.570 127 1H2* C 2 1H2' C 2 1.932 -8.020 20.965 128 2H2* C 2 2H2' C 2 3.389 -7.214 21.611 129 H1* C 2 H1' C 2 1.068 -8.383 23.209 130 1H4 C 2 1H4 C 2 1.155 -1.642 23.634 131 2H4 C 2 2H4 C 2 -0.521 -2.156 23.666 132 H5 C 2 H5 C 2 3.024 -3.268 23.426 133 H6 C 2 H6 C 2 3.555 -5.620 23.169 134 1H5* T 3 1H5' T 3 -0.307 -10.460 21.525 135 2H5* T 3 2H5' T 3 -0.617 -11.446 20.081 136 H4* T 3 H4' T 3 -2.453 -9.933 20.456 137 H3* T 3 H3' T 3 -0.931 -9.904 17.969 138 1H2* T 3 1H2' T 3 -2.075 -7.428 17.505 139 2H2* T 3 2H2' T 3 -0.427 -7.673 18.125 140 H1* T 3 H1' T 3 -2.992 -7.356 19.747 141 H3 T 3 H3 T 3 -2.559 -2.882 20.401 142 1H5M T 3 1H5M T 3 2.138 -3.210 20.640 143 2H5M T 3 2H5M T 3 2.442 -4.940 20.397 144 3H5M T 3 3H5M T 3 2.155 -3.884 19.000 145 H6 T 3 H6 T 3 0.641 -6.408 19.773 146 1H5* T 4 1H5' T 4 -5.747 -8.683 17.872 147 2H5* T 4 2H5' T 4 -6.234 -8.989 16.193 148 H4* T 4 H4' T 4 -7.287 -6.996 16.968 149 H3* T 4 H3' T 4 -5.073 -6.416 14.948 150 1H2* T 4 1H2' T 4 -7.302 -4.467 15.749 151 2H2* T 4 2H2' T 4 -5.662 -4.220 15.115 152 H1* T 4 H1' T 4 -6.363 -4.199 17.807 153 H3 T 4 H3 T 4 -3.496 -0.814 17.470 154 1H5M T 4 1H5M T 4 -0.487 -4.320 15.601 155 2H5M T 4 2H5M T 4 0.105 -3.869 17.211 156 3H5M T 4 3H5M T 4 -0.691 -5.432 16.968 157 H6 T 4 H6 T 4 -3.101 -5.555 16.749 158 1H5* C 5 1H5' C 5 -9.380 -5.100 14.849 159 2H5* C 5 2H5' C 5 -10.147 -5.021 13.254 160 H4* C 5 H4' C 5 -10.603 -3.030 14.816 161 H3* C 5 H3' C 5 -10.259 -2.951 12.047 162 1H2* C 5 1H2' C 5 -9.078 -0.499 12.294 163 2H2* C 5 2H2' C 5 -8.130 -1.999 12.134 164 H1* C 5 H1' C 5 -8.970 -0.463 14.636 165 1H4 C 5 1H4 C 5 -2.250 -1.010 14.225 166 2H4 C 5 2H4 C 5 -2.568 0.551 14.943 167 H5 C 5 H5 C 5 -4.032 -2.530 13.473 168 H6 C 5 H6 C 5 -6.439 -2.810 13.312 169 1H5* T 6 1H5' T 6 -11.359 1.609 10.237 170 2H5* T 6 2H5' T 6 -9.876 0.686 10.538 171 H4* T 6 H4' T 6 -10.589 3.392 11.778 172 H3* T 6 H3' T 6 -8.649 2.525 9.593 173 1H2* T 6 1H2' T 6 -8.684 5.067 11.276 174 2H2* T 6 2H2' T 6 -7.328 4.476 10.285 175 H1* T 6 H1' T 6 -7.582 3.985 12.934 176 H3 T 6 H3 T 6 -3.312 2.992 12.198 177 1H5M T 6 1H5M T 6 -5.237 -0.716 9.484 178 2H5M T 6 2H5M T 6 -4.539 -1.403 10.963 179 3H5M T 6 3H5M T 6 -6.297 -1.303 10.780 180 H6 T 6 H6 T 6 -7.425 0.801 11.051 181 1H5* C 7 1H5' C 7 -9.235 6.706 9.769 182 2H5* C 7 2H5' C 7 -9.560 7.471 8.208 183 H4* C 7 H4' C 7 -7.763 8.573 9.591 184 H3* C 7 H3' C 7 -7.779 8.180 6.808 185 1H2* C 7 1H2' C 7 -5.067 7.769 6.708 186 2H2* C 7 2H2' C 7 -6.211 6.410 6.852 187 H1* C 7 H1' C 7 -4.835 7.955 9.081 188 1H4 C 7 1H4 C 7 -2.478 1.659 9.267 189 2H4 C 7 2H4 C 7 -1.110 2.725 9.475 190 H5 C 7 H5 C 7 -4.751 2.497 8.755 191 H6 C 7 H6 C 7 -6.086 4.472 8.487 192 1H5* T 8 1H5' T 8 -4.430 10.595 4.282 193 2H5* T 8 2H5' T 8 -4.581 8.912 4.821 194 H4* T 8 H4' T 8 -2.206 10.777 5.330 195 H3* T 8 H3' T 8 -2.651 8.371 3.511 196 1H2* T 8 1H2' T 8 -0.030 9.612 4.447 197 2H2* T 8 2H2' T 8 -0.261 7.993 3.734 198 H1* T 8 H1' T 8 -0.197 8.548 6.430 199 H3 T 8 H3 T 8 0.771 4.182 6.103 200 1H5M T 8 1H5M T 8 -3.940 3.925 4.520 201 2H5M T 8 2H5M T 8 -3.843 3.153 6.111 202 3H5M T 8 3H5M T 8 -4.618 4.740 5.939 203 H6 T 8 H6 T 8 -3.276 6.714 5.594 204 1H5* T 9 1H5' T 9 0.827 10.728 2.639 205 2H5* T 9 2H5' T 9 1.067 11.085 0.921 206 H4* T 9 H4' T 9 3.092 10.119 2.141 207 H3* T 9 H3' T 9 2.060 9.395 -0.471 208 1H2* T 9 1H2' T 9 3.645 7.091 -0.094 209 2H2* T 9 2H2' T 9 1.868 7.133 -0.037 210 H1* T 9 H1' T 9 3.882 7.327 2.233 211 H3 T 9 H3 T 9 3.031 3.022 3.450 212 1H5M T 9 1H5M T 9 -1.599 3.635 3.143 213 2H5M T 9 2H5M T 9 -1.729 5.398 2.978 214 3H5M T 9 3H5M T 9 -1.521 4.383 1.539 215 H6 T 9 H6 T 9 0.195 6.595 1.982 216 1H5* C 10 1H5' C 10 6.625 8.488 0.398 217 2H5* C 10 2H5' C 10 7.534 8.889 -1.076 218 H4* C 10 H4' C 10 8.363 6.819 -0.092 219 H3* C 10 H3' C 10 7.409 6.969 -2.839 220 1H2* C 10 1H2' C 10 7.183 4.224 -2.749 221 2H2* C 10 2H2' C 10 5.794 5.333 -2.544 222 H1* C 10 H1' C 10 7.609 4.202 -0.373 223 1H4 C 10 1H4 C 10 2.626 0.619 1.467 224 2H4 C 10 2H4 C 10 1.506 1.465 0.461 225 H5 C 10 H5 C 10 2.141 3.768 -0.475 226 H6 C 10 H6 C 10 4.046 5.119 -1.103 227 H3T C 10 3HO' C 10 9.130 5.466 -3.080 No H/Q in entry = 227
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