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