NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
5868 | 1i3y | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H5* G 1 1H5* G 1 -8.023 -7.900 2.051 2 2H5* G 1 2H5* G 1 -9.771 -7.895 2.363 3 H4* G 1 H4* G 1 -9.424 -8.748 4.610 4 H3* G 1 H3* G 1 -6.454 -8.336 4.027 5 H2* G 1 H2* G 1 -5.992 -10.377 5.280 6 2HO* G 1 2HO* G 1 -7.767 -9.863 6.829 7 H1* G 1 H1* G 1 -7.788 -11.915 3.981 8 H8 G 1 H8 G 1 -7.325 -9.758 1.120 9 H1 G 1 H1 G 1 -1.850 -12.797 2.482 10 1H2 G 1 1H2 G 1 -3.364 -13.471 5.530 11 2H2 G 1 2H2 G 1 -1.946 -13.649 4.521 12 H5T G 1 H5T G 1 -7.811 -6.344 3.722 13 1H5* G 2 2H5* G 2 -6.284 -8.889 8.159 14 2H5* G 2 1H5* G 2 -5.367 -7.580 8.934 15 H4* G 2 H4* G 2 -4.344 -9.772 9.373 16 H3* G 2 H3* G 2 -2.725 -7.894 7.569 17 H2* G 2 H2* G 2 -0.981 -9.601 7.623 18 2HO* G 2 2HO* G 2 -1.503 -10.084 9.932 19 H1* G 2 H1* G 2 -2.658 -11.691 7.073 20 H8 G 2 H8 G 2 -4.378 -9.056 5.142 21 H1 G 2 H1 G 2 1.202 -10.716 2.460 22 1H2 G 2 1H2 G 2 1.836 -12.249 5.507 23 2H2 G 2 2H2 G 2 2.422 -11.868 3.903 24 1H5* C 3 1H5* C 3 0.227 -8.809 10.438 25 2H5* C 3 2H5* C 3 1.006 -7.290 10.927 26 H4* C 3 H4* C 3 2.639 -8.831 9.940 27 H3* C 3 H3* C 3 2.000 -6.366 8.227 28 H2* C 3 H2* C 3 3.770 -7.163 6.742 29 2HO* C 3 2HO* C 3 5.053 -7.930 8.637 30 H1* C 3 H1* C 3 2.848 -9.738 6.647 31 1H4 C 3 1H4 C 3 -0.323 -6.697 2.052 32 2H4 C 3 2H4 C 3 -1.596 -6.263 3.171 33 H5 C 3 H5 C 3 -1.456 -6.763 5.580 34 H6 C 3 H6 C 3 -0.050 -7.728 7.323 35 1H5* U 4 2H5* U 4 6.363 -6.406 8.550 36 2H5* U 4 1H5* U 4 6.861 -4.727 8.845 37 H4* U 4 H4* U 4 7.972 -5.646 6.856 38 H3* U 4 H3* U 4 5.869 -3.494 6.224 39 H2* U 4 H2* U 4 6.763 -3.634 3.948 40 2HO* U 4 2HO* U 4 8.757 -4.278 3.637 41 H1* U 4 H1* U 4 6.675 -6.381 3.873 42 H3 U 4 H3 U 4 3.094 -4.941 1.450 43 H5 U 4 H5 U 4 1.837 -4.635 5.459 44 H6 U 4 H6 U 4 4.108 -5.176 6.134 45 1H5* G 5 1H5* G 5 9.552 -2.634 4.346 46 2H5* G 5 2H5* G 5 9.907 -0.895 4.310 47 H4* G 5 H4* G 5 9.927 -1.937 2.053 48 H3* G 5 H3* G 5 7.658 0.094 2.509 49 H2* G 5 H2* G 5 7.344 -0.140 0.089 50 2HO* G 5 2HO* G 5 9.666 -0.258 -0.331 51 H1* G 5 H1* G 5 7.495 -2.904 0.151 52 H8 G 5 H8 G 5 5.658 -2.235 3.293 53 H1 G 5 H1 G 5 2.097 -0.937 -1.881 54 1H2 G 5 1H2 G 5 3.383 -0.857 -3.680 55 2H2 G 5 2H2 G 5 5.105 -1.155 -3.595 56 1H5* G 6 2H5* G 6 10.145 1.381 -0.797 57 2H5* G 6 1H5* G 6 10.211 3.149 -0.933 58 H4* G 6 H4* G 6 9.354 1.978 -2.984 59 H3* G 6 H3* G 6 7.448 3.927 -1.566 60 H2* G 6 H2* G 6 5.969 3.538 -3.477 61 2HO* G 6 2HO* G 6 8.282 2.253 -4.540 62 H1* G 6 H1* G 6 6.216 0.809 -3.401 63 H8 G 6 H8 G 6 6.435 1.588 0.218 64 H1 G 6 H1 G 6 0.530 2.528 -2.099 65 1H2 G 6 1H2 G 6 2.073 2.305 -5.200 66 2H2 G 6 2H2 G 6 0.588 2.570 -4.313 67 1H5* C 7 2H5* C 7 7.537 4.827 -5.787 68 2H5* C 7 1H5* C 7 7.635 6.585 -6.018 69 H4* C 7 H4* C 7 5.741 5.576 -7.256 70 H3* C 7 H3* C 7 5.016 7.487 -4.968 71 H2* C 7 H2* C 7 2.693 7.181 -5.651 72 2HO* C 7 2HO* C 7 3.674 6.908 -8.005 73 H1* C 7 H1* C 7 2.824 4.456 -5.791 74 1H4 C 7 1H4 C 7 1.421 5.612 0.291 75 2H4 C 7 2H4 C 7 3.119 5.721 0.700 76 H5 C 7 H5 C 7 4.893 5.609 -1.007 77 H6 C 7 H6 C 7 5.331 5.424 -3.400 78 1H5* +U 8 1H5* +U 8 2.741 9.920 -8.876 79 2H5* +U 8 2H5* +U 8 2.502 8.217 -8.436 80 H4* +U 8 H4* +U 8 0.353 9.324 -8.859 81 H3* +U 8 H3* +U 8 1.262 11.273 -6.675 82 H2* +U 8 H2* +U 8 -1.082 11.419 -6.024 83 H1* +U 8 H1* +U 8 -1.512 8.717 -6.007 84 H3 +U 8 H3 +U 8 -0.906 9.868 -1.634 85 H5 +U 8 H5 +U 8 2.989 9.425 -3.182 86 H6 +U 8 H6 +U 8 2.005 9.226 -5.395 87 1H5* G 9 1H5* G 9 0.496 15.907 -8.048 88 2H5* G 9 2H5* G 9 0.765 15.502 -6.340 89 H4* G 9 H4* G 9 -1.079 17.122 -6.640 90 H3* G 9 H3* G 9 -1.296 15.037 -4.865 91 H2* G 9 H2* G 9 -2.259 13.507 -6.558 92 2HO* G 9 2HO* G 9 -4.407 14.840 -5.205 93 H1* G 9 H1* G 9 -4.135 15.828 -7.245 94 H8 G 9 H8 G 9 -1.905 13.245 -9.167 95 H1 G 9 H1 G 9 -8.084 13.480 -10.867 96 1H2 G 9 1H2 G 9 -8.351 15.818 -8.314 97 2H2 G 9 2H2 G 9 -9.160 14.935 -9.588 98 1H5* U 10 2H5* U 10 -5.828 16.848 -3.766 99 2H5* U 10 1H5* U 10 -5.296 17.362 -2.151 100 H4* U 10 H4* U 10 -7.322 16.090 -1.886 101 H3* U 10 H3* U 10 -4.841 14.452 -1.130 102 H2* U 10 H2* U 10 -6.353 12.699 -0.496 103 2HO* U 10 2HO* U 10 -7.716 14.377 0.618 104 H1* U 10 H1* U 10 -8.269 13.202 -2.528 105 H3 U 10 H3 U 10 -7.057 9.164 -4.045 106 H5 U 10 H5 U 10 -3.397 11.246 -3.932 107 H6 U 10 H6 U 10 -4.583 13.126 -2.947 108 1H5* U 11 1H5* U 11 -5.696 13.766 1.892 109 2H5* U 11 2H5* U 11 -5.292 14.735 3.324 110 H4* U 11 H4* U 11 -4.690 12.314 3.520 111 H3* U 11 H3* U 11 -3.136 14.276 4.595 112 H2* U 11 H2* U 11 -1.941 14.665 2.439 113 2HO* U 11 2HO* U 11 -0.474 12.886 4.137 114 H1* U 11 H1* U 11 -1.513 11.635 2.449 115 H3 U 11 H3 U 11 1.305 12.271 -1.036 116 H5 U 11 H5 U 11 -2.385 13.798 -2.377 117 H6 U 11 H6 U 11 -3.225 13.547 -0.110 118 1H5* C 12 2H5* C 12 -5.960 12.172 5.417 119 2H5* C 12 1H5* C 12 -6.372 10.593 6.113 120 H4* C 12 H4* C 12 -7.376 11.332 3.802 121 H3* C 12 H3* C 12 -7.158 8.769 4.823 122 H2* C 12 H2* C 12 -4.972 8.293 3.873 123 2HO* C 12 2HO* C 12 -6.696 7.747 1.662 124 H1* C 12 H1* C 12 -5.792 9.646 1.268 125 1H4 C 12 1H4 C 12 0.457 9.230 0.256 126 2H4 C 12 2H4 C 12 0.800 9.025 1.958 127 H5 C 12 H5 C 12 -0.941 9.172 3.680 128 H6 C 12 H6 C 12 -3.330 9.442 4.067 129 1H5* G 13 2H5* G 13 -9.024 9.131 0.463 130 2H5* G 13 1H5* G 13 -9.927 7.727 -0.138 131 H4* G 13 H4* G 13 -8.236 8.635 -1.753 132 H3* G 13 H3* G 13 -7.725 5.771 -0.752 133 H2* G 13 H2* G 13 -5.956 5.752 -2.391 134 2HO* G 13 2HO* G 13 -6.929 6.468 -4.210 135 H1* G 13 H1* G 13 -5.362 8.550 -2.116 136 H8 G 13 H8 G 13 -5.172 6.988 1.270 137 H1 G 13 H1 G 13 -0.068 5.692 -2.382 138 1H2 G 13 1H2 G 13 -2.005 6.966 -4.962 139 2H2 G 13 2H2 G 13 -0.509 6.187 -4.495 140 1H5* C 14 1H5* C 14 -7.801 2.531 -4.279 141 2H5* C 14 2H5* C 14 -6.882 3.051 -2.851 142 H4* C 14 H4* C 14 -6.086 3.632 -5.728 143 H3* C 14 H3* C 14 -5.097 1.467 -3.785 144 H2* C 14 H2* C 14 -2.932 1.738 -4.894 145 2HO* C 14 2HO* C 14 -4.012 2.096 -7.015 146 H1* C 14 H1* C 14 -2.933 4.468 -4.714 147 1H4 C 14 1H4 C 14 -2.019 2.470 1.531 148 2H4 C 14 2H4 C 14 -0.481 2.206 0.738 149 H5 C 14 H5 C 14 -4.020 3.223 0.302 150 H6 C 14 H6 C 14 -4.897 3.780 -1.906 151 1H5* C 15 1H5* C 15 -3.754 0.590 -7.881 152 2H5* C 15 2H5* C 15 -3.880 -1.154 -8.183 153 H4* C 15 H4* C 15 -1.620 -0.244 -8.683 154 H3* C 15 H3* C 15 -1.797 -2.253 -6.365 155 H2* C 15 H2* C 15 0.655 -2.130 -6.347 156 2HO* C 15 2HO* C 15 0.536 -1.775 -8.815 157 H1* C 15 H1* C 15 0.719 0.592 -6.289 158 1H4 C 15 1H4 C 15 -0.021 -1.081 -0.194 159 2H4 C 15 2H4 C 15 -1.762 -1.097 -0.376 160 H5 C 15 H5 C 15 -2.863 -0.730 -2.546 161 H6 C 15 H6 C 15 -2.481 -0.330 -4.920 162 1H5* A 16 2H5* A 16 1.390 -3.293 -8.779 163 2H5* A 16 1H5* A 16 1.501 -5.043 -9.052 164 H4* A 16 H4* A 16 3.573 -4.105 -8.072 165 H3* A 16 H3* A 16 2.010 -6.002 -6.224 166 H2* A 16 H2* A 16 3.987 -5.837 -4.791 167 2HO* A 16 2HO* A 16 5.452 -5.827 -6.674 168 H1* A 16 H1* A 16 4.158 -3.090 -4.996 169 H8 A 16 H8 A 16 0.477 -3.594 -4.981 170 1H6 A 16 1H6 A 16 -0.224 -4.331 -0.220 171 2H6 A 16 2H6 A 16 0.866 -4.565 1.129 172 H2 A 16 H2 A 16 4.996 -4.703 -0.552 173 1H5* G 17 2H5* G 17 6.078 -7.672 -6.706 174 2H5* G 17 1H5* G 17 5.910 -9.429 -6.893 175 H4* G 17 H4* G 17 7.479 -8.828 -5.078 176 H3* G 17 H3* G 17 4.871 -10.167 -4.152 177 H2* G 17 H2* G 17 5.937 -10.220 -1.956 178 2HO* G 17 2HO* G 17 8.063 -10.723 -2.979 179 H1* G 17 H1* G 17 6.850 -7.612 -2.087 180 H8 G 17 H8 G 17 3.537 -7.397 -3.779 181 H1 G 17 H1 G 17 3.019 -8.115 2.569 182 1H2 G 17 1H2 G 17 4.962 -8.740 3.418 183 2H2 G 17 2H2 G 17 6.380 -8.955 2.417 184 1H5* C 18 1H5* C 18 7.940 -12.534 -2.354 185 2H5* C 18 2H5* C 18 7.506 -14.242 -2.563 186 H4* C 18 H4* C 18 7.799 -13.677 -0.186 187 H3* C 18 H3* C 18 4.914 -14.304 -1.027 188 H2* C 18 H2* C 18 4.374 -14.128 1.346 189 2HO* C 18 2HO* C 18 6.621 -15.123 1.791 190 H1* C 18 H1* C 18 5.769 -11.792 1.743 191 1H4 C 18 1H4 C 18 -0.044 -9.880 0.045 192 2H4 C 18 2H4 C 18 0.387 -9.953 -1.650 193 H5 C 18 H5 C 18 2.554 -10.839 -2.422 194 H6 C 18 H6 C 18 4.671 -11.808 -1.693 195 1H5* C 19 2H5* C 19 5.661 -16.829 2.279 196 2H5* C 19 1H5* C 19 4.964 -18.441 2.016 197 H4* C 19 H4* C 19 4.023 -17.367 4.022 198 H3* C 19 H3* C 19 2.052 -17.594 1.690 199 H2* C 19 H2* C 19 0.379 -16.890 3.303 200 2HO* C 19 2HO* C 19 1.535 -18.140 5.053 201 H1* C 19 H1* C 19 1.924 -14.804 4.228 202 1H4 C 19 1H4 C 19 -1.337 -12.283 -0.597 203 2H4 C 19 2H4 C 19 -0.208 -12.931 -1.769 204 H5 C 19 H5 C 19 1.700 -14.348 -1.111 205 H6 C 19 H6 C 19 2.777 -15.475 0.767 206 H3T C 19 H3T C 19 2.984 -19.524 2.699 207 1HC CH3 8 1HC CH3 8 -3.224 11.614 -6.621 208 2HC CH3 8 2HC CH3 8 -3.933 10.600 -7.880 209 3HC CH3 8 3HC CH3 8 -3.295 9.862 -6.408 Start of MODEL 2 1 1H5* G 1 2H5* G 1 -10.252 -8.571 2.472 2 2H5* G 1 1H5* G 1 -9.410 -7.367 3.469 3 H4* G 1 H4* G 1 -9.584 -9.553 4.610 4 H3* G 1 H3* G 1 -6.749 -8.681 3.819 5 H2* G 1 H2* G 1 -5.997 -10.667 5.036 6 2HO* G 1 2HO* G 1 -7.659 -10.397 6.710 7 H1* G 1 H1* G 1 -7.780 -12.362 3.839 8 H8 G 1 H8 G 1 -7.383 -10.309 0.901 9 H1 G 1 H1 G 1 -1.808 -13.101 2.382 10 1H2 G 1 1H2 G 1 -1.879 -13.872 4.453 11 2H2 G 1 2H2 G 1 -3.304 -13.707 5.453 12 H5T G 1 H5T G 1 -8.067 -8.928 1.533 13 1H5* G 2 1H5* G 2 -6.309 -9.389 7.988 14 2H5* G 2 2H5* G 2 -5.433 -8.029 8.719 15 H4* G 2 H4* G 2 -4.268 -10.168 9.095 16 H3* G 2 H3* G 2 -2.845 -8.166 7.259 17 H2* G 2 H2* G 2 -1.002 -9.768 7.189 18 2HO* G 2 2HO* G 2 -1.367 -10.351 9.494 19 H1* G 2 H1* G 2 -2.566 -11.926 6.627 20 H8 G 2 H8 G 2 -4.559 -9.291 4.949 21 H1 G 2 H1 G 2 0.889 -10.548 1.818 22 1H2 G 2 1H2 G 2 1.807 -12.182 4.738 23 2H2 G 2 2H2 G 2 2.261 -11.696 3.120 24 1H5* C 3 1H5* C 3 0.220 -9.167 9.990 25 2H5* C 3 2H5* C 3 1.068 -7.685 10.477 26 H4* C 3 H4* C 3 2.587 -9.290 9.380 27 H3* C 3 H3* C 3 2.037 -6.699 7.829 28 H2* C 3 H2* C 3 3.696 -7.508 6.227 29 2HO* C 3 2HO* C 3 4.950 -8.489 8.091 30 H1* C 3 H1* C 3 2.621 -10.012 6.017 31 1H4 C 3 1H4 C 3 -0.594 -6.552 1.768 32 2H4 C 3 2H4 C 3 -1.805 -6.151 2.965 33 H5 C 3 H5 C 3 -1.589 -6.818 5.328 34 H6 C 3 H6 C 3 -0.150 -7.941 6.944 35 1H5* U 4 1H5* U 4 6.299 -7.251 7.718 36 2H5* U 4 2H5* U 4 7.044 -5.688 8.111 37 H4* U 4 H4* U 4 7.865 -6.547 5.960 38 H3* U 4 H3* U 4 6.050 -4.078 5.728 39 H2* U 4 H2* U 4 6.670 -4.105 3.367 40 2HO* U 4 2HO* U 4 8.490 -5.004 2.729 41 H1* U 4 H1* U 4 6.249 -6.810 3.055 42 H3 U 4 H3 U 4 2.665 -4.798 1.103 43 H5 U 4 H5 U 4 1.797 -4.714 5.225 44 H6 U 4 H6 U 4 4.048 -5.533 5.640 45 1H5* G 5 1H5* G 5 9.542 -3.601 3.461 46 2H5* G 5 2H5* G 5 10.195 -1.953 3.554 47 H4* G 5 H4* G 5 9.768 -2.670 1.219 48 H3* G 5 H3* G 5 7.947 -0.407 2.231 49 H2* G 5 H2* G 5 7.199 -0.280 -0.079 50 2HO* G 5 2HO* G 5 8.521 -0.793 -1.653 51 H1* G 5 H1* G 5 7.079 -3.048 -0.441 52 H8 G 5 H8 G 5 5.661 -2.482 2.966 53 H1 G 5 H1 G 5 1.663 -0.664 -1.709 54 1H2 G 5 1H2 G 5 2.745 -0.584 -3.637 55 2H2 G 5 2H2 G 5 4.444 -0.984 -3.757 56 1H5* G 6 1H5* G 6 9.830 0.569 -1.515 57 2H5* G 6 2H5* G 6 10.326 2.274 -1.547 58 H4* G 6 H4* G 6 8.905 1.673 -3.484 59 H3* G 6 H3* G 6 7.680 3.650 -1.479 60 H2* G 6 H2* G 6 5.832 3.832 -3.051 61 2HO* G 6 2HO* G 6 6.641 3.850 -5.050 62 H1* G 6 H1* G 6 5.609 1.120 -3.508 63 H8 G 6 H8 G 6 6.547 1.542 0.132 64 H1 G 6 H1 G 6 0.347 2.644 -1.082 65 1H2 G 6 1H2 G 6 0.027 2.815 -3.264 66 2H2 G 6 2H2 G 6 1.339 2.625 -4.405 67 1H5* C 7 1H5* C 7 7.738 5.338 -5.663 68 2H5* C 7 2H5* C 7 7.985 7.094 -5.565 69 H4* C 7 H4* C 7 5.963 6.486 -6.872 70 H3* C 7 H3* C 7 5.519 8.012 -4.250 71 H2* C 7 H2* C 7 3.151 8.023 -4.813 72 2HO* C 7 2HO* C 7 2.667 8.133 -6.868 73 H1* C 7 H1* C 7 3.014 5.376 -5.500 74 1H4 C 7 1H4 C 7 1.904 5.243 0.736 75 2H4 C 7 2H4 C 7 3.600 5.460 1.109 76 H5 C 7 H5 C 7 5.288 5.876 -0.638 77 H6 C 7 H6 C 7 5.641 6.098 -3.040 78 1H5* +U 8 1H5* +U 8 3.408 11.217 -7.958 79 2H5* +U 8 2H5* +U 8 3.580 9.458 -7.786 80 H4* +U 8 H4* +U 8 1.269 9.929 -8.251 81 H3* +U 8 H3* +U 8 1.452 11.991 -5.990 82 H2* +U 8 H2* +U 8 -0.875 11.477 -5.506 83 H1* +U 8 H1* +U 8 -0.598 8.747 -5.635 84 H3 +U 8 H3 +U 8 -0.831 9.864 -1.203 85 H5 +U 8 H5 +U 8 3.244 10.183 -2.229 86 H6 +U 8 H6 +U 8 2.597 9.942 -4.560 87 1H5* G 9 2H5* G 9 -2.094 12.584 -7.258 88 2H5* G 9 1H5* G 9 -2.035 13.620 -8.696 89 H4* G 9 H4* G 9 -4.160 13.761 -7.329 90 H3* G 9 H3* G 9 -3.157 15.871 -8.716 91 H2* G 9 H2* G 9 -1.521 16.440 -6.937 92 2HO* G 9 2HO* G 9 -3.902 18.012 -6.717 93 H1* G 9 H1* G 9 -3.902 16.380 -5.013 94 H8 G 9 H8 G 9 -0.071 16.008 -5.491 95 H1 G 9 H1 G 9 -2.083 16.393 0.584 96 1H2 G 9 1H2 G 9 -4.297 16.351 0.644 97 2H2 G 9 2H2 G 9 -5.258 16.276 -0.814 98 1H5* U 10 2H5* U 10 -8.205 14.485 -6.300 99 2H5* U 10 1H5* U 10 -7.003 15.204 -5.210 100 H4* U 10 H4* U 10 -8.191 13.177 -4.294 101 H3* U 10 H3* U 10 -5.574 13.740 -3.735 102 H2* U 10 H2* U 10 -4.737 12.625 -5.780 103 2HO* U 10 2HO* U 10 -4.709 10.770 -3.598 104 H1* U 10 H1* U 10 -6.491 10.252 -4.969 105 H3 U 10 H3 U 10 -5.182 7.807 -8.475 106 H5 U 10 H5 U 10 -5.299 11.698 -10.086 107 H6 U 10 H6 U 10 -5.924 12.509 -7.881 108 1H5* U 11 1H5* U 11 -5.787 10.491 -0.229 109 2H5* U 11 2H5* U 11 -6.539 11.483 1.036 110 H4* U 11 H4* U 11 -4.367 10.675 1.790 111 H3* U 11 H3* U 11 -5.017 13.375 2.020 112 H2* U 11 H2* U 11 -3.850 13.959 -0.078 113 2HO* U 11 2HO* U 11 -1.922 14.130 2.039 114 H1* U 11 H1* U 11 -1.631 12.138 0.998 115 H3 U 11 H3 U 11 1.175 13.332 -2.286 116 H5 U 11 H5 U 11 -2.464 12.771 -4.333 117 H6 U 11 H6 U 11 -3.529 12.387 -2.180 118 1H5* C 12 1H5* C 12 -5.584 11.397 3.387 119 2H5* C 12 2H5* C 12 -6.324 11.127 4.976 120 H4* C 12 H4* C 12 -5.956 9.010 3.772 121 H3* C 12 H3* C 12 -5.368 9.214 6.443 122 H2* C 12 H2* C 12 -3.074 10.066 5.898 123 2HO* C 12 2HO* C 12 -2.733 7.259 6.277 124 H1* C 12 H1* C 12 -2.988 7.575 4.132 125 1H4 C 12 1H4 C 12 2.284 11.025 2.181 126 2H4 C 12 2H4 C 12 2.921 9.715 3.148 127 H5 C 12 H5 C 12 -0.122 11.522 2.073 128 H6 C 12 H6 C 12 -2.334 10.788 2.778 129 1H5* G 13 2H5* G 13 -7.763 8.400 3.334 130 2H5* G 13 1H5* G 13 -8.379 6.913 2.589 131 H4* G 13 H4* G 13 -7.536 8.798 1.030 132 H3* G 13 H3* G 13 -6.484 5.925 0.747 133 H2* G 13 H2* G 13 -5.319 6.753 -1.227 134 2HO* G 13 2HO* G 13 -6.999 8.045 -2.062 135 H1* G 13 H1* G 13 -4.445 9.101 -0.018 136 H8 G 13 H8 G 13 -3.946 6.855 2.777 137 H1 G 13 H1 G 13 0.126 5.540 -1.991 138 1H2 G 13 1H2 G 13 -1.981 7.533 -3.895 139 2H2 G 13 2H2 G 13 -0.588 6.473 -3.867 140 1H5* C 14 2H5* C 14 -8.044 2.749 -1.890 141 2H5* C 14 1H5* C 14 -6.559 2.566 -0.938 142 H4* C 14 H4* C 14 -6.955 4.023 -3.556 143 H3* C 14 H3* C 14 -5.221 1.706 -2.606 144 H2* C 14 H2* C 14 -3.410 2.487 -4.022 145 2HO* C 14 2HO* C 14 -5.112 3.173 -5.672 146 H1* C 14 H1* C 14 -3.474 5.071 -3.240 147 1H4 C 14 1H4 C 14 -1.594 2.187 2.391 148 2H4 C 14 2H4 C 14 -0.253 1.883 1.308 149 H5 C 14 H5 C 14 -3.650 3.325 1.644 150 H6 C 14 H6 C 14 -4.847 4.177 -0.297 151 1H5* C 15 1H5* C 15 -4.695 1.554 -6.838 152 2H5* C 15 2H5* C 15 -4.967 -0.112 -7.391 153 H4* C 15 H4* C 15 -2.735 0.698 -8.041 154 H3* C 15 H3* C 15 -2.754 -1.524 -5.923 155 H2* C 15 H2* C 15 -0.314 -1.512 -6.164 156 2HO* C 15 2HO* C 15 -0.644 -0.948 -8.553 157 H1* C 15 H1* C 15 -0.086 1.187 -5.868 158 1H4 C 15 1H4 C 15 -0.252 -0.979 0.107 159 2H4 C 15 2H4 C 15 -2.001 -0.902 0.121 160 H5 C 15 H5 C 15 -3.306 -0.262 -1.863 161 H6 C 15 H6 C 15 -3.165 0.322 -4.226 162 1H5* A 16 2H5* A 16 0.014 -2.554 -8.803 163 2H5* A 16 1H5* A 16 0.015 -4.287 -9.186 164 H4* A 16 H4* A 16 2.214 -3.483 -8.359 165 H3* A 16 H3* A 16 0.758 -5.458 -6.505 166 H2* A 16 H2* A 16 2.860 -5.459 -5.255 167 2HO* A 16 2HO* A 16 4.153 -5.378 -7.252 168 H1* A 16 H1* A 16 3.134 -2.711 -5.301 169 H8 A 16 H8 A 16 -0.553 -3.138 -4.956 170 1H6 A 16 1H6 A 16 0.412 -4.373 1.038 171 2H6 A 16 2H6 A 16 -0.801 -4.084 -0.189 172 H2 A 16 H2 A 16 4.353 -4.525 -1.049 173 1H5* G 17 1H5* G 17 4.734 -7.177 -7.513 174 2H5* G 17 2H5* G 17 4.492 -8.910 -7.806 175 H4* G 17 H4* G 17 6.265 -8.487 -6.135 176 H3* G 17 H3* G 17 3.727 -9.823 -5.030 177 H2* G 17 H2* G 17 5.013 -10.061 -2.969 178 2HO* G 17 2HO* G 17 7.181 -9.915 -2.942 179 H1* G 17 H1* G 17 6.001 -7.478 -3.018 180 H8 G 17 H8 G 17 2.525 -7.087 -4.321 181 H1 G 17 H1 G 17 2.693 -8.131 2.001 182 1H2 G 17 1H2 G 17 5.989 -9.047 1.435 183 2H2 G 17 2H2 G 17 4.698 -8.843 2.597 184 1H5* C 18 1H5* C 18 7.066 -12.016 -3.746 185 2H5* C 18 2H5* C 18 6.767 -13.765 -3.814 186 H4* C 18 H4* C 18 7.390 -13.023 -1.542 187 H3* C 18 H3* C 18 4.517 -14.044 -1.887 188 H2* C 18 H2* C 18 4.296 -13.763 0.526 189 2HO* C 18 2HO* C 18 6.760 -14.392 0.608 190 H1* C 18 H1* C 18 5.404 -11.255 0.598 191 1H4 C 18 1H4 C 18 -0.551 -10.315 -2.145 192 2H4 C 18 2H4 C 18 -0.766 -10.159 -0.415 193 H5 C 18 H5 C 18 1.602 -10.970 -3.150 194 H6 C 18 H6 C 18 3.897 -11.631 -2.660 195 1H5* C 19 1H5* C 19 6.053 -16.171 1.475 196 2H5* C 19 2H5* C 19 5.570 -17.877 1.370 197 H4* C 19 H4* C 19 4.767 -16.849 3.453 198 H3* C 19 H3* C 19 2.569 -17.491 1.423 199 H2* C 19 H2* C 19 1.007 -16.895 3.186 200 2HO* C 19 2HO* C 19 3.268 -16.445 4.872 201 H1* C 19 H1* C 19 2.281 -14.540 3.750 202 1H4 C 19 1H4 C 19 -0.501 -13.565 -2.190 203 2H4 C 19 2H4 C 19 -1.587 -12.899 -0.989 204 H5 C 19 H5 C 19 1.636 -14.633 -1.571 205 H6 C 19 H6 C 19 2.979 -15.434 0.301 206 H3T C 19 H3T C 19 3.209 -18.727 3.906 207 1HC CH3 8 1HC CH3 8 -2.856 10.899 -6.010 208 2HC CH3 8 2HC CH3 8 -2.558 9.187 -6.327 209 3HC CH3 8 3HC CH3 8 -3.321 10.193 -7.559 Start of MODEL 3 1 1H5* G 1 2H5* G 1 -9.024 -7.696 1.577 2 2H5* G 1 1H5* G 1 -10.734 -7.858 2.029 3 H4* G 1 H4* G 1 -10.108 -8.396 4.330 4 H3* G 1 H3* G 1 -7.244 -7.877 3.378 5 H2* G 1 H2* G 1 -6.545 -9.688 4.869 6 2HO* G 1 2HO* G 1 -8.250 -9.063 6.467 7 H1* G 1 H1* G 1 -8.325 -11.481 3.922 8 H8 G 1 H8 G 1 -8.157 -9.575 0.819 9 H1 G 1 H1 G 1 -2.527 -12.382 2.041 10 1H2 G 1 1H2 G 1 -3.814 -12.836 5.230 11 2H2 G 1 2H2 G 1 -2.463 -13.064 4.144 12 H5T G 1 H5T G 1 -9.966 -5.676 1.989 13 1H5* G 2 1H5* G 2 -6.873 -8.020 7.572 14 2H5* G 2 2H5* G 2 -5.887 -6.677 8.187 15 H4* G 2 H4* G 2 -4.956 -8.881 8.814 16 H3* G 2 H3* G 2 -3.279 -7.198 6.875 17 H2* G 2 H2* G 2 -1.595 -8.962 7.045 18 2HO* G 2 2HO* G 2 -2.168 -9.276 9.385 19 H1* G 2 H1* G 2 -3.336 -11.009 6.600 20 H8 G 2 H8 G 2 -5.016 -8.413 4.578 21 H1 G 2 H1 G 2 0.484 -10.326 1.900 22 1H2 G 2 1H2 G 2 1.136 -11.721 5.008 23 2H2 G 2 2H2 G 2 1.685 -11.466 3.367 24 1H5* C 3 1H5* C 3 -0.396 -8.251 9.740 25 2H5* C 3 2H5* C 3 0.539 -6.804 10.170 26 H4* C 3 H4* C 3 1.987 -8.566 9.244 27 H3* C 3 H3* C 3 1.653 -6.075 7.482 28 H2* C 3 H2* C 3 3.316 -7.107 6.014 29 2HO* C 3 2HO* C 3 4.485 -8.007 7.928 30 H1* C 3 H1* C 3 2.074 -9.535 5.932 31 1H4 C 3 1H4 C 3 -0.787 -6.144 1.380 32 2H4 C 3 2H4 C 3 -1.986 -5.567 2.518 33 H5 C 3 H5 C 3 -1.895 -6.127 4.915 34 H6 C 3 H6 C 3 -0.584 -7.247 6.639 35 1H5* U 4 1H5* U 4 5.897 -6.667 7.810 36 2H5* U 4 2H5* U 4 6.691 -5.088 7.976 37 H4* U 4 H4* U 4 7.501 -6.337 6.002 38 H3* U 4 H3* U 4 5.884 -3.802 5.360 39 H2* U 4 H2* U 4 6.590 -4.225 3.046 40 2HO* U 4 2HO* U 4 8.724 -5.034 3.758 41 H1* U 4 H1* U 4 5.832 -6.852 3.096 42 H3 U 4 H3 U 4 2.481 -4.600 0.964 43 H5 U 4 H5 U 4 1.654 -4.115 5.066 44 H6 U 4 H6 U 4 3.813 -5.127 5.544 45 1H5* G 5 2H5* G 5 9.589 -3.577 3.360 46 2H5* G 5 1H5* G 5 10.206 -1.920 3.216 47 H4* G 5 H4* G 5 9.813 -3.072 1.020 48 H3* G 5 H3* G 5 8.120 -0.565 1.581 49 H2* G 5 H2* G 5 7.446 -0.803 -0.761 50 2HO* G 5 2HO* G 5 9.625 -1.470 -1.427 51 H1* G 5 H1* G 5 6.972 -3.516 -0.563 52 H8 G 5 H8 G 5 5.777 -2.457 2.753 53 H1 G 5 H1 G 5 1.950 -0.314 -1.923 54 1H2 G 5 1H2 G 5 4.579 -1.173 -4.017 55 2H2 G 5 2H2 G 5 2.978 -0.480 -3.875 56 1H5* G 6 1H5* G 6 10.109 0.054 -2.211 57 2H5* G 6 2H5* G 6 10.676 1.734 -2.291 58 H4* G 6 H4* G 6 9.210 1.144 -4.198 59 H3* G 6 H3* G 6 8.113 3.235 -2.236 60 H2* G 6 H2* G 6 6.241 3.456 -3.790 61 2HO* G 6 2HO* G 6 7.342 3.300 -5.752 62 H1* G 6 H1* G 6 5.797 0.771 -4.014 63 H8 G 6 H8 G 6 7.102 1.118 -0.512 64 H1 G 6 H1 G 6 1.049 3.136 -1.139 65 1H2 G 6 1H2 G 6 0.527 3.304 -3.283 66 2H2 G 6 2H2 G 6 1.686 2.946 -4.544 67 1H5* C 7 2H5* C 7 8.186 4.831 -6.329 68 2H5* C 7 1H5* C 7 8.469 6.583 -6.366 69 H4* C 7 H4* C 7 6.344 5.893 -7.482 70 H3* C 7 H3* C 7 6.122 7.694 -5.006 71 H2* C 7 H2* C 7 3.718 7.738 -5.459 72 2HO* C 7 2HO* C 7 4.445 7.486 -7.919 73 H1* C 7 H1* C 7 3.473 5.037 -5.768 74 1H4 C 7 1H4 C 7 2.897 5.781 0.506 75 2H4 C 7 2H4 C 7 4.634 5.815 0.713 76 H5 C 7 H5 C 7 6.187 5.699 -1.197 77 H6 C 7 H6 C 7 6.334 5.638 -3.631 78 1H5* +U 8 1H5* +U 8 3.878 9.061 -8.084 79 2H5* +U 8 2H5* +U 8 3.611 10.802 -8.295 80 H4* +U 8 H4* +U 8 1.542 9.405 -7.803 81 H3* +U 8 H3* +U 8 2.284 11.751 -5.973 82 H2* +U 8 H2* +U 8 0.234 11.272 -4.761 83 H1* +U 8 H1* +U 8 0.610 8.551 -4.645 84 H3 +U 8 H3 +U 8 1.530 10.485 -0.558 85 H5 +U 8 H5 +U 8 5.182 10.390 -2.657 86 H6 +U 8 H6 +U 8 3.935 9.755 -4.646 87 1H5* G 9 2H5* G 9 -1.659 11.668 -6.908 88 2H5* G 9 1H5* G 9 -1.873 12.515 -8.451 89 H4* G 9 H4* G 9 -3.953 12.305 -7.035 90 H3* G 9 H3* G 9 -3.440 14.460 -8.647 91 H2* G 9 H2* G 9 -2.087 15.604 -6.908 92 2HO* G 9 2HO* G 9 -4.805 16.504 -6.818 93 H1* G 9 H1* G 9 -4.451 15.038 -5.043 94 H8 G 9 H8 G 9 -0.628 15.697 -5.344 95 H1 G 9 H1 G 9 -3.101 16.259 0.546 96 1H2 G 9 1H2 G 9 -6.023 15.102 -0.938 97 2H2 G 9 2H2 G 9 -5.246 15.690 0.515 98 1H5* U 10 2H5* U 10 -8.275 12.170 -6.357 99 2H5* U 10 1H5* U 10 -7.485 13.396 -5.347 100 H4* U 10 H4* U 10 -8.298 11.370 -4.101 101 H3* U 10 H3* U 10 -5.907 12.695 -3.529 102 H2* U 10 H2* U 10 -4.531 11.131 -4.832 103 2HO* U 10 2HO* U 10 -4.828 9.986 -2.218 104 H1* U 10 H1* U 10 -6.255 8.914 -3.606 105 H3 U 10 H3 U 10 -4.211 5.564 -5.748 106 H5 U 10 H5 U 10 -3.643 8.797 -8.396 107 H6 U 10 H6 U 10 -4.851 10.202 -6.821 108 1H5* U 11 2H5* U 11 -5.544 10.105 0.332 109 2H5* U 11 1H5* U 11 -6.329 11.176 1.508 110 H4* U 11 H4* U 11 -4.129 10.438 2.316 111 H3* U 11 H3* U 11 -4.888 13.086 2.504 112 H2* U 11 H2* U 11 -3.889 13.630 0.300 113 2HO* U 11 2HO* U 11 -1.930 14.128 2.331 114 H1* U 11 H1* U 11 -1.453 12.111 1.365 115 H3 U 11 H3 U 11 1.083 13.208 -2.152 116 H5 U 11 H5 U 11 -2.660 12.457 -3.927 117 H6 U 11 H6 U 11 -3.562 12.096 -1.698 118 1H5* C 12 1H5* C 12 -5.256 10.854 3.869 119 2H5* C 12 2H5* C 12 -5.753 10.410 5.512 120 H4* C 12 H4* C 12 -5.323 8.443 4.044 121 H3* C 12 H3* C 12 -4.612 8.457 6.686 122 H2* C 12 H2* C 12 -2.442 9.589 6.122 123 2HO* C 12 2HO* C 12 -1.858 6.794 6.260 124 H1* C 12 H1* C 12 -2.196 7.274 4.147 125 1H4 C 12 1H4 C 12 3.386 10.013 2.909 126 2H4 C 12 2H4 C 12 2.577 11.419 2.257 127 H5 C 12 H5 C 12 0.141 11.719 2.410 128 H6 C 12 H6 C 12 -1.940 10.714 3.178 129 1H5* G 13 2H5* G 13 -7.077 7.670 3.529 130 2H5* G 13 1H5* G 13 -7.513 6.188 2.659 131 H4* G 13 H4* G 13 -6.963 8.331 1.288 132 H3* G 13 H3* G 13 -5.653 5.625 0.663 133 H2* G 13 H2* G 13 -4.636 6.761 -1.238 134 2HO* G 13 2HO* G 13 -6.667 7.994 -1.621 135 H1* G 13 H1* G 13 -3.901 9.016 0.192 136 H8 G 13 H8 G 13 -3.156 6.630 2.782 137 H1 G 13 H1 G 13 0.789 5.879 -2.208 138 1H2 G 13 1H2 G 13 -1.557 7.777 -3.918 139 2H2 G 13 2H2 G 13 -0.083 6.837 -4.001 140 1H5* C 14 1H5* C 14 -7.195 2.313 -1.159 141 2H5* C 14 2H5* C 14 -5.580 2.469 -0.442 142 H4* C 14 H4* C 14 -6.725 4.017 -2.787 143 H3* C 14 H3* C 14 -4.583 1.883 -2.501 144 H2* C 14 H2* C 14 -3.110 3.092 -4.005 145 2HO* C 14 2HO* C 14 -5.361 4.816 -4.423 146 H1* C 14 H1* C 14 -3.310 5.498 -2.822 147 1H4 C 14 1H4 C 14 0.649 2.001 0.863 148 2H4 C 14 2H4 C 14 -0.506 2.234 2.156 149 H5 C 14 H5 C 14 -2.693 3.296 1.793 150 H6 C 14 H6 C 14 -4.181 4.240 0.118 151 1H5* C 15 2H5* C 15 -4.511 1.999 -6.655 152 2H5* C 15 1H5* C 15 -4.787 0.357 -7.273 153 H4* C 15 H4* C 15 -2.604 1.217 -7.999 154 H3* C 15 H3* C 15 -2.501 -1.081 -5.969 155 H2* C 15 H2* C 15 -0.070 -1.016 -6.265 156 2HO* C 15 2HO* C 15 -0.371 -0.428 -8.605 157 H1* C 15 H1* C 15 0.132 1.658 -5.845 158 1H4 C 15 1H4 C 15 -1.786 -0.745 0.032 159 2H4 C 15 2H4 C 15 -0.035 -0.772 0.029 160 H5 C 15 H5 C 15 -3.089 0.008 -1.917 161 H6 C 15 H6 C 15 -2.943 0.721 -4.243 162 1H5* A 16 1H5* A 16 0.198 -2.196 -8.931 163 2H5* A 16 2H5* A 16 0.034 -3.921 -9.317 164 H4* A 16 H4* A 16 2.307 -3.359 -8.533 165 H3* A 16 H3* A 16 0.684 -5.126 -6.611 166 H2* A 16 H2* A 16 2.798 -5.322 -5.388 167 2HO* A 16 2HO* A 16 4.109 -5.415 -7.332 168 H1* A 16 H1* A 16 3.309 -2.624 -5.434 169 H8 A 16 H8 A 16 -0.414 -2.702 -5.203 170 1H6 A 16 1H6 A 16 -0.895 -3.582 -0.440 171 2H6 A 16 2H6 A 16 0.251 -3.955 0.829 172 H2 A 16 H2 A 16 4.221 -4.502 -1.136 173 1H5* G 17 2H5* G 17 4.371 -7.317 -7.763 174 2H5* G 17 1H5* G 17 3.978 -9.039 -7.935 175 H4* G 17 H4* G 17 5.856 -8.634 -6.362 176 H3* G 17 H3* G 17 3.292 -9.774 -5.108 177 H2* G 17 H2* G 17 4.647 -9.987 -3.079 178 2HO* G 17 2HO* G 17 6.576 -10.582 -4.407 179 H1* G 17 H1* G 17 5.677 -7.445 -3.239 180 H8 G 17 H8 G 17 2.251 -6.942 -4.608 181 H1 G 17 H1 G 17 2.241 -7.891 1.731 182 1H2 G 17 1H2 G 17 4.207 -8.673 2.380 183 2H2 G 17 2H2 G 17 5.499 -8.978 1.242 184 1H5* C 18 2H5* C 18 6.430 -12.303 -3.829 185 2H5* C 18 1H5* C 18 5.913 -14.001 -3.887 186 H4* C 18 H4* C 18 6.630 -13.319 -1.619 187 H3* C 18 H3* C 18 3.658 -14.004 -1.954 188 H2* C 18 H2* C 18 3.479 -13.688 0.461 189 2HO* C 18 2HO* C 18 5.754 -14.642 0.657 190 H1* C 18 H1* C 18 4.834 -11.311 0.505 191 1H4 C 18 1H4 C 18 -0.941 -9.779 -2.349 192 2H4 C 18 2H4 C 18 -1.192 -9.637 -0.622 193 H5 C 18 H5 C 18 1.178 -10.589 -3.307 194 H6 C 18 H6 C 18 3.384 -11.475 -2.770 195 1H5* C 19 2H5* C 19 4.958 -16.353 1.335 196 2H5* C 19 1H5* C 19 4.222 -17.969 1.286 197 H4* C 19 H4* C 19 3.617 -16.744 3.343 198 H3* C 19 H3* C 19 1.314 -17.168 1.371 199 H2* C 19 H2* C 19 -0.113 -16.308 3.141 200 2HO* C 19 2HO* C 19 1.560 -17.344 4.756 201 H1* C 19 H1* C 19 1.482 -14.126 3.585 202 1H4 C 19 1H4 C 19 -1.321 -12.982 -2.313 203 2H4 C 19 2H4 C 19 -2.350 -12.240 -1.107 204 H5 C 19 H5 C 19 0.693 -14.270 -1.709 205 H6 C 19 H6 C 19 1.987 -15.164 0.156 206 H3T C 19 H3T C 19 0.907 -18.884 2.788 207 1HC CH3 8 1HC CH3 8 -1.288 9.726 -4.269 208 2HC CH3 8 2HC CH3 8 -2.157 8.823 -5.512 209 3HC CH3 8 3HC CH3 8 -2.446 10.553 -5.313 Start of MODEL 4 1 1H5* G 1 2H5* G 1 -9.688 -9.176 3.994 2 2H5* G 1 1H5* G 1 -8.845 -10.025 2.683 3 H4* G 1 H4* G 1 -9.567 -11.237 5.376 4 H3* G 1 H3* G 1 -6.935 -10.065 4.336 5 H2* G 1 H2* G 1 -5.797 -11.848 5.566 6 2HO* G 1 2HO* G 1 -7.390 -11.755 7.343 7 H1* G 1 H1* G 1 -7.294 -13.851 4.536 8 H8 G 1 H8 G 1 -7.650 -11.598 1.667 9 H1 G 1 H1 G 1 -1.609 -13.658 2.244 10 1H2 G 1 1H2 G 1 -1.306 -14.560 4.240 11 2H2 G 1 2H2 G 1 -2.594 -14.641 5.421 12 H5T G 1 H5T G 1 -10.637 -11.601 2.880 13 1H5* G 2 2H5* G 2 -6.137 -10.745 8.439 14 2H5* G 2 1H5* G 2 -5.418 -9.285 9.150 15 H4* G 2 H4* G 2 -3.974 -11.258 9.464 16 H3* G 2 H3* G 2 -2.885 -9.089 7.588 17 H2* G 2 H2* G 2 -0.850 -10.440 7.474 18 2HO* G 2 2HO* G 2 -1.099 -11.057 9.794 19 H1* G 2 H1* G 2 -2.145 -12.784 6.957 20 H8 G 2 H8 G 2 -4.454 -10.344 5.348 21 H1 G 2 H1 G 2 0.966 -11.141 2.022 22 1H2 G 2 1H2 G 2 2.123 -12.688 4.903 23 2H2 G 2 2H2 G 2 2.467 -12.191 3.261 24 1H5* C 3 2H5* C 3 0.332 -9.783 10.225 25 2H5* C 3 1H5* C 3 1.044 -8.233 10.718 26 H4* C 3 H4* C 3 2.693 -9.681 9.590 27 H3* C 3 H3* C 3 1.890 -7.148 8.054 28 H2* C 3 H2* C 3 3.623 -7.792 6.454 29 2HO* C 3 2HO* C 3 5.031 -8.605 8.219 30 H1* C 3 H1* C 3 2.792 -10.392 6.250 31 1H4 C 3 1H4 C 3 -1.920 -6.916 3.146 32 2H4 C 3 2H4 C 3 -0.703 -7.291 1.945 33 H5 C 3 H5 C 3 -1.657 -7.529 5.519 34 H6 C 3 H6 C 3 -0.139 -8.517 7.153 35 1H5* U 4 2H5* U 4 6.236 -7.175 8.262 36 2H5* U 4 1H5* U 4 6.801 -5.514 8.532 37 H4* U 4 H4* U 4 7.772 -6.512 6.486 38 H3* U 4 H3* U 4 5.827 -4.180 6.016 39 H2* U 4 H2* U 4 6.532 -4.346 3.679 40 2HO* U 4 2HO* U 4 8.368 -5.303 3.126 41 H1* U 4 H1* U 4 6.212 -7.069 3.552 42 H3 U 4 H3 U 4 2.569 -5.264 1.479 43 H5 U 4 H5 U 4 1.649 -5.097 5.587 44 H6 U 4 H6 U 4 3.930 -5.795 6.050 45 1H5* G 5 1H5* G 5 9.334 -3.751 3.885 46 2H5* G 5 2H5* G 5 9.938 -2.089 3.737 47 H4* G 5 H4* G 5 9.537 -3.210 1.539 48 H3* G 5 H3* G 5 7.773 -0.766 2.151 49 H2* G 5 H2* G 5 7.059 -1.002 -0.178 50 2HO* G 5 2HO* G 5 9.295 -1.616 -0.831 51 H1* G 5 H1* G 5 6.697 -3.739 -0.011 52 H8 G 5 H8 G 5 5.486 -2.792 3.326 53 H1 G 5 H1 G 5 1.541 -0.711 -1.279 54 1H2 G 5 1H2 G 5 2.563 -0.792 -3.239 55 2H2 G 5 2H2 G 5 4.194 -1.402 -3.404 56 1H5* G 6 1H5* G 6 9.554 -0.121 -1.693 57 2H5* G 6 2H5* G 6 10.143 1.551 -1.783 58 H4* G 6 H4* G 6 8.606 0.996 -3.643 59 H3* G 6 H3* G 6 7.596 3.081 -1.631 60 H2* G 6 H2* G 6 5.676 3.332 -3.102 61 2HO* G 6 2HO* G 6 6.151 3.182 -5.163 62 H1* G 6 H1* G 6 5.267 0.634 -3.477 63 H8 G 6 H8 G 6 6.434 0.926 0.083 64 H1 G 6 H1 G 6 0.336 2.745 -0.724 65 1H2 G 6 1H2 G 6 -0.122 2.907 -2.886 66 2H2 G 6 2H2 G 6 1.113 2.691 -4.106 67 1H5* C 7 1H5* C 7 7.537 4.362 -5.904 68 2H5* C 7 2H5* C 7 7.861 6.101 -6.068 69 H4* C 7 H4* C 7 5.783 5.392 -7.236 70 H3* C 7 H3* C 7 5.494 7.337 -4.887 71 H2* C 7 H2* C 7 3.107 7.372 -5.361 72 2HO* C 7 2HO* C 7 2.466 7.070 -7.355 73 H1* C 7 H1* C 7 2.818 4.667 -5.558 74 1H4 C 7 1H4 C 7 2.157 5.661 0.663 75 2H4 C 7 2H4 C 7 3.888 5.785 0.889 76 H5 C 7 H5 C 7 5.469 5.698 -0.996 77 H6 C 7 H6 C 7 5.655 5.511 -3.420 78 1H5* +U 8 1H5* +U 8 3.276 8.219 -8.482 79 2H5* +U 8 2H5* +U 8 3.226 9.944 -8.900 80 H4* +U 8 H4* +U 8 0.976 8.869 -8.889 81 H3* +U 8 H3* +U 8 1.479 11.075 -6.815 82 H2* +U 8 H2* +U 8 -0.881 10.838 -6.247 83 H1* +U 8 H1* +U 8 -0.821 8.096 -6.109 84 H3 +U 8 H3 +U 8 -0.767 9.559 -1.785 85 H5 +U 8 H5 +U 8 3.255 9.709 -3.036 86 H6 +U 8 H6 +U 8 2.489 9.263 -5.300 87 1H5* G 9 1H5* G 9 -0.819 12.933 -6.666 88 2H5* G 9 2H5* G 9 -1.966 12.302 -7.864 89 H4* G 9 H4* G 9 -3.019 13.950 -6.370 90 H3* G 9 H3* G 9 -3.413 14.030 -9.127 91 H2* G 9 H2* G 9 -1.652 15.730 -9.463 92 2HO* G 9 2HO* G 9 -2.931 17.753 -9.605 93 H1* G 9 H1* G 9 -2.882 17.099 -7.012 94 H8 G 9 H8 G 9 0.716 16.240 -8.282 95 H1 G 9 H1 G 9 -0.421 22.407 -6.931 96 1H2 G 9 1H2 G 9 -2.551 22.673 -6.377 97 2H2 G 9 2H2 G 9 -3.649 21.316 -6.256 98 1H5* U 10 1H5* U 10 -4.912 12.921 -6.512 99 2H5* U 10 2H5* U 10 -6.481 12.095 -6.440 100 H4* U 10 H4* U 10 -5.519 12.420 -4.196 101 H3* U 10 H3* U 10 -8.187 12.908 -4.661 102 H2* U 10 H2* U 10 -7.774 15.276 -5.279 103 2HO* U 10 2HO* U 10 -8.400 15.088 -2.489 104 H1* U 10 H1* U 10 -6.107 15.382 -2.706 105 H3 U 10 H3 U 10 -5.946 19.872 -3.298 106 H5 U 10 H5 U 10 -4.537 18.332 -6.956 107 H6 U 10 H6 U 10 -5.099 16.108 -6.149 108 1H5* U 11 1H5* U 11 -5.787 10.242 -0.085 109 2H5* U 11 2H5* U 11 -6.493 11.666 0.699 110 H4* U 11 H4* U 11 -4.250 10.981 1.605 111 H3* U 11 H3* U 11 -5.069 13.634 1.242 112 H2* U 11 H2* U 11 -3.925 13.819 -0.937 113 2HO* U 11 2HO* U 11 -2.182 14.580 1.198 114 H1* U 11 H1* U 11 -1.635 12.354 0.479 115 H3 U 11 H3 U 11 1.170 12.754 -2.975 116 H5 U 11 H5 U 11 -2.528 12.108 -4.886 117 H6 U 11 H6 U 11 -3.576 12.102 -2.690 118 1H5* C 12 1H5* C 12 -5.531 11.478 3.002 119 2H5* C 12 2H5* C 12 -6.045 11.365 4.696 120 H4* C 12 H4* C 12 -5.622 9.148 3.639 121 H3* C 12 H3* C 12 -4.921 9.679 6.238 122 H2* C 12 H2* C 12 -2.717 10.613 5.478 123 2HO* C 12 2HO* C 12 -2.235 7.879 6.165 124 H1* C 12 H1* C 12 -2.566 7.951 3.986 125 1H4 C 12 1H4 C 12 3.141 10.136 2.303 126 2H4 C 12 2H4 C 12 2.395 11.390 1.340 127 H5 C 12 H5 C 12 -0.021 11.838 1.416 128 H6 C 12 H6 C 12 -2.147 11.109 2.354 129 1H5* G 13 1H5* G 13 -7.466 8.384 3.379 130 2H5* G 13 2H5* G 13 -7.951 6.781 2.794 131 H4* G 13 H4* G 13 -7.411 8.628 1.053 132 H3* G 13 H3* G 13 -6.132 5.841 0.888 133 H2* G 13 H2* G 13 -5.169 6.617 -1.218 134 2HO* G 13 2HO* G 13 -7.004 8.768 -0.844 135 H1* G 13 H1* G 13 -4.330 9.042 -0.211 136 H8 G 13 H8 G 13 -3.624 7.142 2.763 137 H1 G 13 H1 G 13 0.192 5.329 -2.051 138 1H2 G 13 1H2 G 13 -0.651 6.005 -3.975 139 2H2 G 13 2H2 G 13 -2.083 7.008 -4.052 140 1H5* C 14 2H5* C 14 -7.795 2.297 -0.453 141 2H5* C 14 1H5* C 14 -6.141 2.477 0.159 142 H4* C 14 H4* C 14 -7.351 3.692 -2.339 143 H3* C 14 H3* C 14 -5.228 1.597 -1.800 144 H2* C 14 H2* C 14 -3.740 2.557 -3.457 145 2HO* C 14 2HO* C 14 -5.965 4.232 -4.127 146 H1* C 14 H1* C 14 -3.878 5.105 -2.636 147 1H4 C 14 1H4 C 14 -1.266 2.410 2.794 148 2H4 C 14 2H4 C 14 -0.067 2.047 1.572 149 H5 C 14 H5 C 14 -3.384 3.546 2.254 150 H6 C 14 H6 C 14 -4.811 4.311 0.445 151 1H5* C 15 1H5* C 15 -5.064 1.582 -5.910 152 2H5* C 15 2H5* C 15 -5.359 -0.063 -6.511 153 H4* C 15 H4* C 15 -3.196 0.774 -7.299 154 H3* C 15 H3* C 15 -3.034 -1.485 -5.229 155 H2* C 15 H2* C 15 -0.612 -1.422 -5.601 156 2HO* C 15 2HO* C 15 -1.147 -0.756 -7.965 157 H1* C 15 H1* C 15 -0.404 1.263 -5.249 158 1H4 C 15 1H4 C 15 -0.350 -1.036 0.683 159 2H4 C 15 2H4 C 15 -2.096 -0.940 0.768 160 H5 C 15 H5 C 15 -3.461 -0.189 -1.135 161 H6 C 15 H6 C 15 -3.406 0.432 -3.491 162 1H5* A 16 2H5* A 16 -0.416 -2.320 -8.206 163 2H5* A 16 1H5* A 16 -0.359 -4.025 -8.696 164 H4* A 16 H4* A 16 1.834 -3.181 -7.895 165 H3* A 16 H3* A 16 0.520 -5.331 -6.135 166 H2* A 16 H2* A 16 2.651 -5.323 -4.937 167 2HO* A 16 2HO* A 16 3.856 -5.037 -6.995 168 H1* A 16 H1* A 16 2.817 -2.570 -4.809 169 H8 A 16 H8 A 16 -0.824 -3.018 -4.375 170 1H6 A 16 1H6 A 16 -0.953 -4.405 0.282 171 2H6 A 16 2H6 A 16 0.288 -4.822 1.443 172 H2 A 16 H2 A 16 4.163 -4.867 -0.773 173 1H5* G 17 2H5* G 17 4.492 -6.709 -7.210 174 2H5* G 17 1H5* G 17 4.413 -8.428 -7.645 175 H4* G 17 H4* G 17 6.102 -8.002 -5.898 176 H3* G 17 H3* G 17 3.653 -9.609 -4.973 177 H2* G 17 H2* G 17 4.885 -9.893 -2.886 178 2HO* G 17 2HO* G 17 7.027 -9.621 -2.779 179 H1* G 17 H1* G 17 5.646 -7.247 -2.701 180 H8 G 17 H8 G 17 2.213 -7.048 -4.168 181 H1 G 17 H1 G 17 2.165 -8.506 2.073 182 1H2 G 17 1H2 G 17 5.553 -9.100 1.629 183 2H2 G 17 2H2 G 17 4.194 -9.089 2.731 184 1H5* C 18 1H5* C 18 7.129 -11.658 -3.754 185 2H5* C 18 2H5* C 18 6.958 -13.410 -3.986 186 H4* C 18 H4* C 18 7.480 -12.838 -1.641 187 H3* C 18 H3* C 18 4.683 -14.000 -2.138 188 H2* C 18 H2* C 18 4.427 -13.971 0.287 189 2HO* C 18 2HO* C 18 6.863 -14.520 0.406 190 H1* C 18 H1* C 18 5.398 -11.420 0.614 191 1H4 C 18 1H4 C 18 -0.834 -10.593 -0.256 192 2H4 C 18 2H4 C 18 -0.624 -10.550 -1.994 193 H5 C 18 H5 C 18 1.554 -10.969 -3.068 194 H6 C 18 H6 C 18 3.887 -11.546 -2.657 195 1H5* C 19 2H5* C 19 6.377 -16.323 0.993 196 2H5* C 19 1H5* C 19 5.970 -18.040 0.793 197 H4* C 19 H4* C 19 5.153 -17.159 2.945 198 H3* C 19 H3* C 19 2.941 -17.788 0.923 199 H2* C 19 H2* C 19 1.415 -17.406 2.772 200 2HO* C 19 2HO* C 19 3.059 -18.381 4.308 201 H1* C 19 H1* C 19 2.634 -15.048 3.499 202 1H4 C 19 1H4 C 19 -0.625 -13.695 -2.117 203 2H4 C 19 2H4 C 19 -1.664 -13.221 -0.789 204 H5 C 19 H5 C 19 1.583 -14.731 -1.752 205 H6 C 19 H6 C 19 3.099 -15.618 -0.059 206 H3T C 19 H3T C 19 4.373 -19.484 1.759 207 1HC CH3 8 1HC CH3 8 -3.470 9.433 -8.129 208 2HC CH3 8 2HC CH3 8 -2.782 8.962 -6.573 209 3HC CH3 8 3HC CH3 8 -2.998 10.671 -6.963 Start of MODEL 5 1 1H5* G 1 2H5* G 1 -10.556 -9.608 3.373 2 2H5* G 1 1H5* G 1 -9.705 -8.233 4.105 3 H4* G 1 H4* G 1 -9.457 -10.350 5.400 4 H3* G 1 H3* G 1 -6.901 -9.161 4.180 5 H2* G 1 H2* G 1 -5.730 -10.924 5.422 6 2HO* G 1 2HO* G 1 -7.256 -10.765 7.253 7 H1* G 1 H1* G 1 -7.342 -12.926 4.515 8 H8 G 1 H8 G 1 -7.575 -10.771 1.554 9 H1 G 1 H1 G 1 -1.662 -13.146 2.218 10 1H2 G 1 1H2 G 1 -1.409 -13.987 4.248 11 2H2 G 1 2H2 G 1 -2.702 -13.961 5.426 12 H5T G 1 H5T G 1 -8.851 -9.817 1.909 13 1H5* G 2 2H5* G 2 -6.002 -9.890 8.284 14 2H5* G 2 1H5* G 2 -5.237 -8.446 8.978 15 H4* G 2 H4* G 2 -3.861 -10.462 9.326 16 H3* G 2 H3* G 2 -2.689 -8.368 7.413 17 H2* G 2 H2* G 2 -0.700 -9.786 7.354 18 2HO* G 2 2HO* G 2 -0.944 -10.332 9.674 19 H1* G 2 H1* G 2 -2.074 -12.107 6.903 20 H8 G 2 H8 G 2 -4.245 -9.632 5.156 21 H1 G 2 H1 G 2 1.191 -10.800 1.967 22 1H2 G 2 1H2 G 2 2.220 -12.298 4.922 23 2H2 G 2 2H2 G 2 2.626 -11.855 3.279 24 1H5* C 3 1H5* C 3 0.467 -8.927 10.196 25 2H5* C 3 2H5* C 3 1.164 -7.349 10.616 26 H4* C 3 H4* C 3 2.844 -8.840 9.604 27 H3* C 3 H3* C 3 2.041 -6.413 7.906 28 H2* C 3 H2* C 3 3.794 -7.134 6.363 29 2HO* C 3 2HO* C 3 5.182 -7.830 8.203 30 H1* C 3 H1* C 3 2.993 -9.750 6.304 31 1H4 C 3 1H4 C 3 -1.723 -6.494 2.974 32 2H4 C 3 2H4 C 3 -0.496 -6.935 1.805 33 H5 C 3 H5 C 3 -1.473 -6.966 5.380 34 H6 C 3 H6 C 3 0.039 -7.848 7.078 35 1H5* U 4 1H5* U 4 6.347 -6.365 8.108 36 2H5* U 4 2H5* U 4 6.901 -4.690 8.299 37 H4* U 4 H4* U 4 7.860 -5.763 6.289 38 H3* U 4 H3* U 4 5.879 -3.480 5.741 39 H2* U 4 H2* U 4 6.544 -3.743 3.403 40 2HO* U 4 2HO* U 4 8.391 -4.685 2.863 41 H1* U 4 H1* U 4 6.273 -6.475 3.402 42 H3 U 4 H3 U 4 2.558 -4.896 1.299 43 H5 U 4 H5 U 4 1.726 -4.408 5.400 44 H6 U 4 H6 U 4 4.021 -5.056 5.867 45 1H5* G 5 1H5* G 5 9.334 -3.149 3.519 46 2H5* G 5 2H5* G 5 9.944 -1.496 3.302 47 H4* G 5 H4* G 5 9.526 -2.688 1.151 48 H3* G 5 H3* G 5 7.742 -0.240 1.689 49 H2* G 5 H2* G 5 7.022 -0.567 -0.628 50 2HO* G 5 2HO* G 5 9.033 -1.095 -1.537 51 H1* G 5 H1* G 5 6.677 -3.294 -0.357 52 H8 G 5 H8 G 5 5.507 -2.183 2.958 53 H1 G 5 H1 G 5 1.473 -0.395 -1.694 54 1H2 G 5 1H2 G 5 4.094 -1.191 -3.821 55 2H2 G 5 2H2 G 5 2.453 -0.606 -3.665 56 1H5* G 6 2H5* G 6 9.991 0.446 -1.952 57 2H5* G 6 1H5* G 6 10.367 2.162 -2.206 58 H4* G 6 H4* G 6 9.017 1.143 -4.049 59 H3* G 6 H3* G 6 7.727 3.420 -2.444 60 H2* G 6 H2* G 6 5.885 3.263 -4.039 61 2HO* G 6 2HO* G 6 7.220 2.902 -5.897 62 H1* G 6 H1* G 6 5.671 0.535 -3.903 63 H8 G 6 H8 G 6 6.698 1.343 -0.417 64 H1 G 6 H1 G 6 0.644 3.064 -1.644 65 1H2 G 6 1H2 G 6 1.541 2.623 -4.967 66 2H2 G 6 2H2 G 6 0.261 2.966 -3.825 67 1H5* C 7 2H5* C 7 7.827 4.543 -6.795 68 2H5* C 7 1H5* C 7 8.054 6.298 -6.938 69 H4* C 7 H4* C 7 6.008 5.475 -8.100 70 H3* C 7 H3* C 7 5.614 7.399 -5.744 71 H2* C 7 H2* C 7 3.227 7.319 -6.278 72 2HO* C 7 2HO* C 7 3.747 7.177 -8.639 73 H1* C 7 H1* C 7 3.092 4.607 -6.380 74 1H4 C 7 1H4 C 7 2.477 5.826 -0.182 75 2H4 C 7 2H4 C 7 4.214 5.898 0.026 76 H5 C 7 H5 C 7 5.773 5.661 -1.867 77 H6 C 7 H6 C 7 5.925 5.424 -4.288 78 1H5* +U 8 1H5* +U 8 3.325 8.945 -8.846 79 2H5* +U 8 2H5* +U 8 3.116 10.706 -8.764 80 H4* +U 8 H4* +U 8 1.020 9.383 -8.350 81 H3* +U 8 H3* +U 8 2.054 11.278 -6.185 82 H2* +U 8 H2* +U 8 0.185 10.624 -4.806 83 H1* +U 8 H1* +U 8 0.390 7.929 -5.216 84 H3 +U 8 H3 +U 8 2.204 8.588 -1.108 85 H5 +U 8 H5 +U 8 5.264 9.686 -3.788 86 H6 +U 8 H6 +U 8 3.656 9.464 -5.596 87 1H5* G 9 1H5* G 9 -2.246 11.873 -6.885 88 2H5* G 9 2H5* G 9 -2.296 13.250 -8.001 89 H4* G 9 H4* G 9 -4.283 12.991 -6.410 90 H3* G 9 H3* G 9 -3.448 15.381 -7.396 91 H2* G 9 H2* G 9 -1.596 15.553 -5.740 92 2HO* G 9 2HO* G 9 -2.392 17.271 -4.339 93 H1* G 9 H1* G 9 -3.747 15.044 -3.623 94 H8 G 9 H8 G 9 -0.244 13.529 -4.426 95 H1 G 9 H1 G 9 -0.875 16.265 1.337 96 1H2 G 9 1H2 G 9 -2.871 17.212 1.504 97 2H2 G 9 2H2 G 9 -4.047 17.120 0.214 98 1H5* U 10 1H5* U 10 -6.114 12.857 -5.144 99 2H5* U 10 2H5* U 10 -7.829 12.522 -5.451 100 H4* U 10 H4* U 10 -7.213 12.285 -3.062 101 H3* U 10 H3* U 10 -9.578 13.474 -3.819 102 H2* U 10 H2* U 10 -8.542 15.729 -3.928 103 2HO* U 10 2HO* U 10 -9.727 15.278 -1.360 104 H1* U 10 H1* U 10 -7.393 15.026 -1.172 105 H3 U 10 H3 U 10 -6.051 19.317 -0.773 106 H5 U 10 H5 U 10 -4.563 18.175 -4.544 107 H6 U 10 H6 U 10 -5.746 16.067 -4.287 108 1H5* U 11 1H5* U 11 -7.383 9.764 0.136 109 2H5* U 11 2H5* U 11 -7.606 11.398 0.794 110 H4* U 11 H4* U 11 -5.284 10.539 1.051 111 H3* U 11 H3* U 11 -5.883 13.158 0.246 112 H2* U 11 H2* U 11 -5.468 12.752 -2.119 113 2HO* U 11 2HO* U 11 -4.010 14.355 -1.626 114 H1* U 11 H1* U 11 -3.098 11.011 -1.296 115 H3 U 11 H3 U 11 -2.120 10.259 -5.616 116 H5 U 11 H5 U 11 -6.321 9.950 -5.536 117 H6 U 11 H6 U 11 -6.246 10.544 -3.183 118 1H5* C 12 2H5* C 12 -5.721 11.776 2.650 119 2H5* C 12 1H5* C 12 -5.598 11.924 4.413 120 H4* C 12 H4* C 12 -5.299 9.590 3.599 121 H3* C 12 H3* C 12 -3.783 10.620 5.651 122 H2* C 12 H2* C 12 -2.119 11.523 4.006 123 2HO* C 12 2HO* C 12 -1.114 8.980 4.844 124 H1* C 12 H1* C 12 -2.222 8.656 2.955 125 1H4 C 12 1H4 C 12 2.275 11.016 -0.903 126 2H4 C 12 2H4 C 12 1.040 11.893 -1.777 127 H5 C 12 H5 C 12 -1.282 12.029 -0.979 128 H6 C 12 H6 C 12 -2.824 11.333 0.762 129 1H5* G 13 1H5* G 13 -6.867 8.283 3.610 130 2H5* G 13 2H5* G 13 -7.077 6.525 3.497 131 H4* G 13 H4* G 13 -7.291 7.954 1.338 132 H3* G 13 H3* G 13 -5.452 5.491 1.418 133 H2* G 13 H2* G 13 -5.236 5.894 -0.998 134 2HO* G 13 2HO* G 13 -7.025 8.091 -0.708 135 H1* G 13 H1* G 13 -4.704 8.577 -0.684 136 H8 G 13 H8 G 13 -3.140 7.216 2.360 137 H1 G 13 H1 G 13 0.147 5.614 -2.900 138 1H2 G 13 1H2 G 13 -2.684 6.688 -4.594 139 2H2 G 13 2H2 G 13 -1.053 6.068 -4.702 140 1H5* C 14 2H5* C 14 -7.562 5.044 -2.078 141 2H5* C 14 1H5* C 14 -8.185 3.387 -2.214 142 H4* C 14 H4* C 14 -6.756 3.975 -4.133 143 H3* C 14 H3* C 14 -5.623 1.843 -2.239 144 H2* C 14 H2* C 14 -3.779 1.643 -3.820 145 2HO* C 14 2HO* C 14 -4.170 2.024 -5.860 146 H1* C 14 H1* C 14 -3.344 4.333 -4.051 147 1H4 C 14 1H4 C 14 -1.191 2.728 2.015 148 2H4 C 14 2H4 C 14 0.178 2.567 0.937 149 H5 C 14 H5 C 14 -3.445 3.306 1.205 150 H6 C 14 H6 C 14 -4.781 3.756 -0.787 151 1H5* C 15 1H5* C 15 -5.523 0.723 -6.412 152 2H5* C 15 2H5* C 15 -5.641 -1.026 -6.693 153 H4* C 15 H4* C 15 -3.569 -0.002 -7.639 154 H3* C 15 H3* C 15 -3.209 -2.083 -5.410 155 H2* C 15 H2* C 15 -0.804 -1.857 -5.853 156 2HO* C 15 2HO* C 15 -1.346 -1.472 -8.228 157 H1* C 15 H1* C 15 -0.817 0.855 -5.697 158 1H4 C 15 1H4 C 15 -2.123 -1.169 0.489 159 2H4 C 15 2H4 C 15 -0.400 -0.867 0.398 160 H5 C 15 H5 C 15 -3.603 -0.932 -1.462 161 H6 C 15 H6 C 15 -3.672 -0.461 -3.852 162 1H5* A 16 1H5* A 16 -0.549 -2.987 -8.483 163 2H5* A 16 2H5* A 16 -0.427 -4.732 -8.781 164 H4* A 16 H4* A 16 1.758 -3.701 -8.219 165 H3* A 16 H3* A 16 0.660 -5.699 -6.158 166 H2* A 16 H2* A 16 2.850 -5.444 -5.085 167 2HO* A 16 2HO* A 16 3.934 -5.262 -7.223 168 H1* A 16 H1* A 16 2.792 -2.710 -5.154 169 H8 A 16 H8 A 16 -0.830 -3.491 -4.769 170 1H6 A 16 1H6 A 16 -0.945 -4.471 -0.003 171 2H6 A 16 2H6 A 16 0.300 -4.613 1.218 172 H2 A 16 H2 A 16 4.220 -4.400 -0.906 173 1H5* G 17 2H5* G 17 4.692 -7.071 -7.325 174 2H5* G 17 1H5* G 17 4.600 -8.826 -7.576 175 H4* G 17 H4* G 17 6.411 -8.207 -6.014 176 H3* G 17 H3* G 17 4.069 -9.749 -4.757 177 H2* G 17 H2* G 17 5.461 -9.812 -2.748 178 2HO* G 17 2HO* G 17 7.436 -10.083 -4.133 179 H1* G 17 H1* G 17 6.125 -7.144 -2.850 180 H8 G 17 H8 G 17 2.648 -7.074 -4.158 181 H1 G 17 H1 G 17 2.857 -8.220 2.144 182 1H2 G 17 1H2 G 17 6.224 -8.840 1.589 183 2H2 G 17 2H2 G 17 4.918 -8.749 2.748 184 1H5* C 18 1H5* C 18 7.445 -12.030 -3.595 185 2H5* C 18 2H5* C 18 7.070 -13.754 -3.792 186 H4* C 18 H4* C 18 7.660 -13.212 -1.461 187 H3* C 18 H3* C 18 4.741 -14.029 -1.937 188 H2* C 18 H2* C 18 4.485 -13.912 0.487 189 2HO* C 18 2HO* C 18 6.846 -14.731 0.631 190 H1* C 18 H1* C 18 5.720 -11.479 0.753 191 1H4 C 18 1H4 C 18 -0.368 -10.032 -0.348 192 2H4 C 18 2H4 C 18 -0.092 -10.038 -2.077 193 H5 C 18 H5 C 18 2.062 -10.716 -3.063 194 H6 C 18 H6 C 18 4.309 -11.520 -2.556 195 1H5* C 19 2H5* C 19 6.089 -16.513 1.217 196 2H5* C 19 1H5* C 19 5.494 -18.174 1.016 197 H4* C 19 H4* C 19 4.739 -17.196 3.146 198 H3* C 19 H3* C 19 2.511 -17.576 1.081 199 H2* C 19 H2* C 19 1.002 -17.010 2.897 200 2HO* C 19 2HO* C 19 2.475 -18.153 4.478 201 H1* C 19 H1* C 19 2.460 -14.798 3.631 202 1H4 C 19 1H4 C 19 -0.454 -13.116 -2.082 203 2H4 C 19 2H4 C 19 -1.528 -12.609 -0.795 204 H5 C 19 H5 C 19 1.625 -14.368 -1.645 205 H6 C 19 H6 C 19 2.989 -15.397 0.097 206 H3T C 19 H3T C 19 3.722 -19.420 1.959 207 1HC CH3 8 1HC CH3 8 -1.880 8.478 -7.678 208 2HC CH3 8 2HC CH3 8 -1.361 7.769 -6.149 209 3HC CH3 8 3HC CH3 8 -0.167 8.197 -7.375 Start of MODEL 6 1 1H5* G 1 1H5* G 1 -10.394 -9.975 2.958 2 2H5* G 1 2H5* G 1 -9.630 -8.565 3.720 3 H4* G 1 H4* G 1 -9.477 -10.585 5.138 4 H3* G 1 H3* G 1 -6.847 -9.459 4.041 5 H2* G 1 H2* G 1 -5.713 -11.213 5.315 6 2HO* G 1 2HO* G 1 -7.252 -11.083 7.111 7 H1* G 1 H1* G 1 -7.227 -13.232 4.343 8 H8 G 1 H8 G 1 -7.581 -11.012 1.437 9 H1 G 1 H1 G 1 -1.565 -13.151 2.003 10 1H2 G 1 1H2 G 1 -1.265 -14.039 4.006 11 2H2 G 1 2H2 G 1 -2.548 -14.092 5.194 12 H5T G 1 H5T G 1 -7.746 -9.096 2.422 13 1H5* G 2 2H5* G 2 -6.061 -10.069 8.139 14 2H5* G 2 1H5* G 2 -5.298 -8.624 8.835 15 H4* G 2 H4* G 2 -3.921 -10.646 9.169 16 H3* G 2 H3* G 2 -2.750 -8.523 7.288 17 H2* G 2 H2* G 2 -0.756 -9.938 7.214 18 2HO* G 2 2HO* G 2 -1.036 -10.529 9.529 19 H1* G 2 H1* G 2 -2.122 -12.243 6.698 20 H8 G 2 H8 G 2 -4.317 -9.729 5.039 21 H1 G 2 H1 G 2 1.110 -10.766 1.789 22 1H2 G 2 1H2 G 2 2.165 -12.338 4.697 23 2H2 G 2 2H2 G 2 2.553 -11.864 3.058 24 1H5* C 3 2H5* C 3 0.396 -9.256 10.035 25 2H5* C 3 1H5* C 3 1.144 -7.716 10.507 26 H4* C 3 H4* C 3 2.775 -9.241 9.460 27 H3* C 3 H3* C 3 2.087 -6.728 7.837 28 H2* C 3 H2* C 3 3.839 -7.468 6.297 29 2HO* C 3 2HO* C 3 5.144 -8.299 8.161 30 H1* C 3 H1* C 3 2.922 -10.038 6.129 31 1H4 C 3 1H4 C 3 -1.600 -6.436 2.884 32 2H4 C 3 2H4 C 3 -0.381 -6.888 1.712 33 H5 C 3 H5 C 3 -1.419 -7.049 5.266 34 H6 C 3 H6 C 3 0.030 -8.068 6.942 35 1H5* U 4 1H5* U 4 6.362 -6.923 8.057 36 2H5* U 4 2H5* U 4 7.025 -5.294 8.299 37 H4* U 4 H4* U 4 7.925 -6.371 6.264 38 H3* U 4 H3* U 4 6.104 -3.946 5.768 39 H2* U 4 H2* U 4 6.786 -4.185 3.428 40 2HO* U 4 2HO* U 4 9.005 -4.859 4.141 41 H1* U 4 H1* U 4 6.302 -6.884 3.344 42 H3 U 4 H3 U 4 2.721 -4.943 1.300 43 H5 U 4 H5 U 4 1.899 -4.604 5.418 44 H6 U 4 H6 U 4 4.145 -5.420 5.858 45 1H5* G 5 1H5* G 5 9.628 -3.352 3.519 46 2H5* G 5 2H5* G 5 10.171 -1.668 3.657 47 H4* G 5 H4* G 5 9.828 -2.347 1.303 48 H3* G 5 H3* G 5 7.822 -0.259 2.337 49 H2* G 5 H2* G 5 7.117 -0.127 0.011 50 2HO* G 5 2HO* G 5 8.587 -0.401 -1.478 51 H1* G 5 H1* G 5 7.159 -2.880 -0.398 52 H8 G 5 H8 G 5 5.750 -2.436 3.040 53 H1 G 5 H1 G 5 1.572 -0.889 -1.573 54 1H2 G 5 1H2 G 5 2.617 -0.755 -3.520 55 2H2 G 5 2H2 G 5 4.343 -1.001 -3.658 56 1H5* G 6 1H5* G 6 9.947 0.913 -1.267 57 2H5* G 6 2H5* G 6 10.264 2.659 -1.330 58 H4* G 6 H4* G 6 9.090 1.797 -3.355 59 H3* G 6 H3* G 6 7.518 3.782 -1.612 60 H2* G 6 H2* G 6 5.859 3.718 -3.396 61 2HO* G 6 2HO* G 6 6.433 3.265 -5.390 62 H1* G 6 H1* G 6 5.921 0.968 -3.687 63 H8 G 6 H8 G 6 6.284 1.549 0.007 64 H1 G 6 H1 G 6 0.308 2.479 -2.114 65 1H2 G 6 1H2 G 6 0.297 2.585 -4.322 66 2H2 G 6 2H2 G 6 1.759 2.394 -5.262 67 1H5* C 7 2H5* C 7 7.398 4.908 -5.727 68 2H5* C 7 1H5* C 7 7.495 6.670 -5.925 69 H4* C 7 H4* C 7 5.473 5.696 -6.990 70 H3* C 7 H3* C 7 5.029 7.605 -4.632 71 H2* C 7 H2* C 7 2.645 7.339 -5.038 72 2HO* C 7 2HO* C 7 2.135 7.164 -7.087 73 H1* C 7 H1* C 7 2.699 4.613 -5.282 74 1H4 C 7 1H4 C 7 1.868 5.484 0.944 75 2H4 C 7 2H4 C 7 3.583 5.728 1.190 76 H5 C 7 H5 C 7 5.183 5.820 -0.682 77 H6 C 7 H6 C 7 5.404 5.706 -3.109 78 1H5* +U 8 1H5* +U 8 2.426 10.299 -8.391 79 2H5* +U 8 2H5* +U 8 2.834 8.599 -8.079 80 H4* +U 8 H4* +U 8 0.445 8.754 -8.103 81 H3* +U 8 H3* +U 8 0.782 11.167 -6.247 82 H2* +U 8 H2* +U 8 -1.304 10.508 -5.182 83 H1* +U 8 H1* +U 8 -0.671 7.869 -4.914 84 H3 +U 8 H3 +U 8 -0.073 10.086 -0.912 85 H5 +U 8 H5 +U 8 3.674 10.078 -2.839 86 H6 +U 8 H6 +U 8 2.552 9.297 -4.848 87 1H5* G 9 2H5* G 9 -2.909 11.698 -6.325 88 2H5* G 9 1H5* G 9 -3.256 12.426 -7.906 89 H4* G 9 H4* G 9 -4.772 13.164 -6.031 90 H3* G 9 H3* G 9 -3.917 14.815 -8.090 91 H2* G 9 H2* G 9 -1.983 15.661 -6.815 92 2HO* G 9 2HO* G 9 -4.270 17.318 -6.354 93 H1* G 9 H1* G 9 -3.939 15.931 -4.470 94 H8 G 9 H8 G 9 -0.236 15.205 -5.498 95 H1 G 9 H1 G 9 -1.100 17.750 0.323 96 1H2 G 9 1H2 G 9 -4.478 17.485 -0.427 97 2H2 G 9 2H2 G 9 -3.266 17.944 0.745 98 1H5* U 10 2H5* U 10 -8.838 13.474 -6.062 99 2H5* U 10 1H5* U 10 -7.712 13.964 -4.781 100 H4* U 10 H4* U 10 -8.727 11.725 -4.378 101 H3* U 10 H3* U 10 -5.694 11.800 -4.847 102 H2* U 10 H2* U 10 -5.699 9.429 -4.441 103 2HO* U 10 2HO* U 10 -7.137 9.736 -2.560 104 H1* U 10 H1* U 10 -8.150 8.893 -5.719 105 H3 U 10 H3 U 10 -5.662 6.796 -8.781 106 H5 U 10 H5 U 10 -3.928 10.632 -8.682 107 H6 U 10 H6 U 10 -5.485 11.206 -6.902 108 1H5* U 11 2H5* U 11 -5.269 11.063 -0.640 109 2H5* U 11 1H5* U 11 -5.974 12.453 0.207 110 H4* U 11 H4* U 11 -4.005 11.502 1.386 111 H3* U 11 H3* U 11 -4.418 14.238 1.125 112 H2* U 11 H2* U 11 -2.991 14.425 -0.877 113 2HO* U 11 2HO* U 11 -1.233 14.707 1.370 114 H1* U 11 H1* U 11 -1.032 12.627 0.641 115 H3 U 11 H3 U 11 2.028 13.129 -2.604 116 H5 U 11 H5 U 11 -1.528 12.448 -4.755 117 H6 U 11 H6 U 11 -2.724 12.462 -2.643 118 1H5* C 12 2H5* C 12 -5.278 12.571 2.788 119 2H5* C 12 1H5* C 12 -6.149 12.589 4.334 120 H4* C 12 H4* C 12 -5.792 10.294 3.542 121 H3* C 12 H3* C 12 -5.323 10.947 6.177 122 H2* C 12 H2* C 12 -2.951 11.542 5.623 123 2HO* C 12 2HO* C 12 -2.851 8.824 6.494 124 H1* C 12 H1* C 12 -3.007 8.791 4.304 125 1H4 C 12 1H4 C 12 3.119 10.080 3.278 126 2H4 C 12 2H4 C 12 2.677 11.333 2.141 127 H5 C 12 H5 C 12 0.353 12.096 1.871 128 H6 C 12 H6 C 12 -1.952 11.722 2.562 129 1H5* G 13 2H5* G 13 -7.632 9.726 3.100 130 2H5* G 13 1H5* G 13 -8.307 8.163 2.601 131 H4* G 13 H4* G 13 -7.264 9.682 0.783 132 H3* G 13 H3* G 13 -6.400 6.747 1.076 133 H2* G 13 H2* G 13 -5.101 7.143 -0.951 134 2HO* G 13 2HO* G 13 -6.666 8.374 -2.069 135 H1* G 13 H1* G 13 -4.104 9.600 -0.115 136 H8 G 13 H8 G 13 -3.893 7.904 3.063 137 H1 G 13 H1 G 13 0.192 5.341 -1.154 138 1H2 G 13 1H2 G 13 -1.719 7.027 -3.510 139 2H2 G 13 2H2 G 13 -0.375 5.947 -3.207 140 1H5* C 14 2H5* C 14 -7.944 3.757 -2.460 141 2H5* C 14 1H5* C 14 -6.616 3.972 -1.301 142 H4* C 14 H4* C 14 -6.535 4.711 -4.249 143 H3* C 14 H3* C 14 -5.407 2.314 -2.715 144 H2* C 14 H2* C 14 -3.461 2.423 -4.187 145 2HO* C 14 2HO* C 14 -4.944 3.149 -6.006 146 H1* C 14 H1* C 14 -3.010 5.067 -3.817 147 1H4 C 14 1H4 C 14 -1.790 2.582 2.195 148 2H4 C 14 2H4 C 14 -0.451 2.033 1.209 149 H5 C 14 H5 C 14 -3.687 3.838 1.248 150 H6 C 14 H6 C 14 -4.674 4.677 -0.818 151 1H5* C 15 2H5* C 15 -4.749 1.541 -6.848 152 2H5* C 15 1H5* C 15 -5.181 -0.134 -7.241 153 H4* C 15 H4* C 15 -2.851 0.409 -7.876 154 H3* C 15 H3* C 15 -3.150 -1.635 -5.601 155 H2* C 15 H2* C 15 -0.726 -1.909 -5.834 156 2HO* C 15 2HO* C 15 0.297 -1.324 -7.621 157 H1* C 15 H1* C 15 -0.212 0.777 -5.787 158 1H4 C 15 1H4 C 15 -0.317 -0.949 0.332 159 2H4 C 15 2H4 C 15 -2.058 -0.781 0.393 160 H5 C 15 H5 C 15 -3.401 -0.264 -1.606 161 H6 C 15 H6 C 15 -3.304 0.182 -4.000 162 1H5* A 16 1H5* A 16 -0.485 -2.774 -8.526 163 2H5* A 16 2H5* A 16 -0.391 -4.515 -8.859 164 H4* A 16 H4* A 16 1.787 -3.518 -8.160 165 H3* A 16 H3* A 16 0.584 -5.594 -6.236 166 H2* A 16 H2* A 16 2.753 -5.431 -5.110 167 2HO* A 16 2HO* A 16 3.939 -5.239 -7.147 168 H1* A 16 H1* A 16 2.779 -2.678 -5.124 169 H8 A 16 H8 A 16 -0.843 -3.386 -4.632 170 1H6 A 16 1H6 A 16 -0.822 -4.481 0.105 171 2H6 A 16 2H6 A 16 0.459 -4.675 1.281 172 H2 A 16 H2 A 16 4.310 -4.524 -0.972 173 1H5* G 17 1H5* G 17 4.601 -7.046 -7.500 174 2H5* G 17 2H5* G 17 4.461 -8.794 -7.780 175 H4* G 17 H4* G 17 6.302 -8.237 -6.221 176 H3* G 17 H3* G 17 3.943 -9.773 -4.988 177 H2* G 17 H2* G 17 5.344 -9.906 -2.989 178 2HO* G 17 2HO* G 17 7.305 -10.191 -4.384 179 H1* G 17 H1* G 17 6.074 -7.249 -3.043 180 H8 G 17 H8 G 17 2.566 -7.093 -4.279 181 H1 G 17 H1 G 17 2.902 -8.327 2.002 182 1H2 G 17 1H2 G 17 4.964 -8.910 2.547 183 2H2 G 17 2H2 G 17 6.243 -9.000 1.358 184 1H5* C 18 1H5* C 18 7.334 -12.021 -3.795 185 2H5* C 18 2H5* C 18 6.977 -13.744 -4.030 186 H4* C 18 H4* C 18 7.553 -13.256 -1.687 187 H3* C 18 H3* C 18 4.633 -14.058 -2.185 188 H2* C 18 H2* C 18 4.372 -13.992 0.239 189 2HO* C 18 2HO* C 18 6.637 -14.884 0.466 190 H1* C 18 H1* C 18 5.627 -11.573 0.564 191 1H4 C 18 1H4 C 18 -0.200 -10.058 -2.200 192 2H4 C 18 2H4 C 18 -0.444 -10.025 -0.467 193 H5 C 18 H5 C 18 1.932 -10.757 -3.217 194 H6 C 18 H6 C 18 4.177 -11.586 -2.742 195 1H5* C 19 1H5* C 19 6.025 -16.805 0.757 196 2H5* C 19 2H5* C 19 5.328 -18.421 0.521 197 H4* C 19 H4* C 19 4.680 -17.433 2.694 198 H3* C 19 H3* C 19 2.396 -17.707 0.674 199 H2* C 19 H2* C 19 0.947 -17.100 2.526 200 2HO* C 19 2HO* C 19 2.636 -18.284 4.012 201 H1* C 19 H1* C 19 2.509 -14.955 3.252 202 1H4 C 19 1H4 C 19 -0.495 -13.117 -2.369 203 2H4 C 19 2H4 C 19 -1.502 -12.566 -1.046 204 H5 C 19 H5 C 19 1.546 -14.454 -2.000 205 H6 C 19 H6 C 19 2.918 -15.548 -0.304 206 H3T C 19 H3T C 19 2.056 -19.597 1.852 207 1HC CH3 8 1HC CH3 8 -2.673 8.364 -4.910 208 2HC CH3 8 2HC CH3 8 -3.563 9.761 -5.521 209 3HC CH3 8 3HC CH3 8 -3.725 8.194 -6.316 Start of MODEL 7 1 1H5* G 1 2H5* G 1 -8.889 -6.082 1.925 2 2H5* G 1 1H5* G 1 -8.108 -7.278 0.870 3 H4* G 1 H4* G 1 -9.463 -7.896 3.521 4 H3* G 1 H3* G 1 -6.506 -7.527 2.806 5 H2* G 1 H2* G 1 -6.033 -9.319 4.409 6 2HO* G 1 2HO* G 1 -7.805 -8.601 5.851 7 H1* G 1 H1* G 1 -7.801 -11.056 3.341 8 H8 G 1 H8 G 1 -7.214 -9.189 0.244 9 H1 G 1 H1 G 1 -1.952 -12.384 2.023 10 1H2 G 1 1H2 G 1 -2.145 -13.046 4.126 11 2H2 G 1 2H2 G 1 -3.580 -12.711 5.071 12 H5T G 1 H5T G 1 -10.245 -8.366 0.944 13 1H5* G 2 2H5* G 2 -6.478 -7.853 7.035 14 2H5* G 2 1H5* G 2 -5.601 -6.463 7.706 15 H4* G 2 H4* G 2 -4.679 -8.588 8.533 16 H3* G 2 H3* G 2 -2.858 -6.994 6.650 17 H2* G 2 H2* G 2 -1.168 -8.699 7.091 18 2HO* G 2 2HO* G 2 -1.922 -8.855 9.388 19 H1* G 2 H1* G 2 -2.838 -10.824 6.673 20 H8 G 2 H8 G 2 -4.286 -8.388 4.278 21 H1 G 2 H1 G 2 1.389 -10.627 2.315 22 1H2 G 2 1H2 G 2 2.416 -11.654 3.982 23 2H2 G 2 2H2 G 2 1.699 -11.774 5.573 24 1H5* C 3 2H5* C 3 -0.217 -7.761 9.848 25 2H5* C 3 1H5* C 3 0.592 -6.237 10.269 26 H4* C 3 H4* C 3 2.229 -7.948 9.636 27 H3* C 3 H3* C 3 1.925 -5.640 7.638 28 H2* C 3 H2* C 3 3.772 -6.667 6.417 29 2HO* C 3 2HO* C 3 4.808 -7.299 8.518 30 H1* C 3 H1* C 3 2.733 -9.200 6.482 31 1H4 C 3 1H4 C 3 -1.184 -5.962 2.235 32 2H4 C 3 2H4 C 3 0.143 -6.612 1.295 33 H5 C 3 H5 C 3 -1.279 -6.164 4.688 34 H6 C 3 H6 C 3 -0.090 -6.974 6.657 35 1H5* U 4 1H5* U 4 6.158 -5.766 8.442 36 2H5* U 4 2H5* U 4 6.759 -4.100 8.558 37 H4* U 4 H4* U 4 7.894 -5.349 6.764 38 H3* U 4 H3* U 4 6.038 -3.097 5.806 39 H2* U 4 H2* U 4 6.935 -3.580 3.580 40 2HO* U 4 2HO* U 4 9.109 -4.011 4.403 41 H1* U 4 H1* U 4 6.551 -6.283 3.776 42 H3 U 4 H3 U 4 3.023 -4.870 1.292 43 H5 U 4 H5 U 4 1.981 -3.809 5.232 44 H6 U 4 H6 U 4 4.206 -4.496 5.926 45 1H5* G 5 2H5* G 5 9.879 -2.179 3.970 46 2H5* G 5 1H5* G 5 10.116 -0.423 4.083 47 H4* G 5 H4* G 5 10.216 -1.221 1.748 48 H3* G 5 H3* G 5 7.757 0.512 2.388 49 H2* G 5 H2* G 5 7.384 0.444 -0.023 50 2HO* G 5 2HO* G 5 9.068 0.319 -1.290 51 H1* G 5 H1* G 5 7.869 -2.274 -0.241 52 H8 G 5 H8 G 5 6.052 -1.886 3.017 53 H1 G 5 H1 G 5 2.216 -1.215 -2.079 54 1H2 G 5 1H2 G 5 3.433 -1.012 -3.916 55 2H2 G 5 2H2 G 5 5.182 -1.040 -3.871 56 1H5* G 6 1H5* G 6 10.095 1.943 -0.965 57 2H5* G 6 2H5* G 6 10.058 3.710 -1.130 58 H4* G 6 H4* G 6 9.330 2.483 -3.188 59 H3* G 6 H3* G 6 7.228 4.264 -1.823 60 H2* G 6 H2* G 6 5.854 3.761 -3.792 61 2HO* G 6 2HO* G 6 7.802 3.793 -5.209 62 H1* G 6 H1* G 6 6.302 1.062 -3.671 63 H8 G 6 H8 G 6 6.391 2.055 -0.063 64 H1 G 6 H1 G 6 0.458 2.094 -2.494 65 1H2 G 6 1H2 G 6 0.547 2.012 -4.703 66 2H2 G 6 2H2 G 6 2.064 1.847 -5.559 67 1H5* C 7 1H5* C 7 7.317 5.463 -5.830 68 2H5* C 7 2H5* C 7 6.977 7.193 -6.031 69 H4* C 7 H4* C 7 5.268 5.669 -7.072 70 H3* C 7 H3* C 7 4.339 7.568 -4.845 71 H2* C 7 H2* C 7 2.090 6.749 -5.324 72 2HO* C 7 2HO* C 7 2.787 6.600 -7.713 73 H1* C 7 H1* C 7 2.792 4.099 -5.347 74 1H4 C 7 1H4 C 7 3.019 5.805 1.043 75 2H4 C 7 2H4 C 7 1.333 5.502 0.687 76 H5 C 7 H5 C 7 4.757 5.795 -0.708 77 H6 C 7 H6 C 7 5.157 5.520 -3.100 78 1H5* +U 8 1H5* +U 8 1.286 9.443 -8.506 79 2H5* +U 8 2H5* +U 8 1.018 7.742 -8.073 80 H4* +U 8 H4* +U 8 -1.090 9.058 -8.156 81 H3* +U 8 H3* +U 8 0.255 10.687 -5.935 82 H2* +U 8 H2* +U 8 -1.956 10.928 -4.957 83 H1* +U 8 H1* +U 8 -2.642 8.278 -5.199 84 H3 +U 8 H3 +U 8 -1.516 8.811 -0.819 85 H5 +U 8 H5 +U 8 2.161 8.320 -2.823 86 H6 +U 8 H6 +U 8 0.950 8.477 -4.924 87 1H5* G 9 2H5* G 9 -2.560 13.206 -6.179 88 2H5* G 9 1H5* G 9 -2.235 14.286 -7.550 89 H4* G 9 H4* G 9 -3.321 15.464 -5.674 90 H3* G 9 H3* G 9 -1.204 16.591 -7.046 91 H2* G 9 H2* G 9 0.481 15.682 -5.482 92 2HO* G 9 2HO* G 9 -0.343 18.286 -4.623 93 H1* G 9 H1* G 9 -1.386 16.691 -3.269 94 H8 G 9 H8 G 9 1.398 14.165 -4.275 95 H1 G 9 H1 G 9 0.381 14.833 2.021 96 1H2 G 9 1H2 G 9 -1.365 16.155 2.361 97 2H2 G 9 2H2 G 9 -2.250 16.875 1.036 98 1H5* U 10 1H5* U 10 -6.056 18.435 -4.518 99 2H5* U 10 2H5* U 10 -4.608 18.209 -3.517 100 H4* U 10 H4* U 10 -6.684 17.165 -2.582 101 H3* U 10 H3* U 10 -4.155 15.967 -2.484 102 H2* U 10 H2* U 10 -4.567 14.507 -4.406 103 2HO* U 10 2HO* U 10 -5.232 12.462 -3.430 104 H1* U 10 H1* U 10 -7.381 14.089 -3.277 105 H3 U 10 H3 U 10 -8.573 11.331 -6.596 106 H5 U 10 H5 U 10 -6.010 14.040 -8.555 107 H6 U 10 H6 U 10 -5.654 15.135 -6.413 108 1H5* U 11 2H5* U 11 -6.272 13.304 0.890 109 2H5* U 11 1H5* U 11 -6.110 14.388 2.287 110 H4* U 11 H4* U 11 -5.425 12.113 2.872 111 H3* U 11 H3* U 11 -3.882 14.196 3.684 112 H2* U 11 H2* U 11 -2.686 14.277 1.490 113 2HO* U 11 2HO* U 11 -1.142 12.753 3.366 114 H1* U 11 H1* U 11 -2.202 11.296 1.973 115 H3 U 11 H3 U 11 0.662 11.448 -1.530 116 H5 U 11 H5 U 11 -3.045 12.624 -3.148 117 H6 U 11 H6 U 11 -3.915 12.726 -0.879 118 1H5* C 12 2H5* C 12 -6.642 12.118 4.756 119 2H5* C 12 1H5* C 12 -7.047 10.683 5.717 120 H4* C 12 H4* C 12 -7.953 10.920 3.278 121 H3* C 12 H3* C 12 -7.636 8.595 4.753 122 H2* C 12 H2* C 12 -5.438 7.999 3.954 123 2HO* C 12 2HO* C 12 -7.024 7.148 1.741 124 H1* C 12 H1* C 12 -6.044 8.924 1.136 125 1H4 C 12 1H4 C 12 0.290 8.716 0.955 126 2H4 C 12 2H4 C 12 0.433 8.974 2.680 127 H5 C 12 H5 C 12 -1.520 9.297 4.130 128 H6 C 12 H6 C 12 -3.950 9.448 4.178 129 1H5* G 13 2H5* G 13 -9.483 8.138 0.410 130 2H5* G 13 1H5* G 13 -10.308 6.614 0.028 131 H4* G 13 H4* G 13 -8.628 7.366 -1.692 132 H3* G 13 H3* G 13 -8.060 4.687 -0.294 133 H2* G 13 H2* G 13 -6.203 4.511 -1.799 134 2HO* G 13 2HO* G 13 -7.246 4.812 -3.734 135 H1* G 13 H1* G 13 -5.828 7.375 -2.052 136 H8 G 13 H8 G 13 -5.480 6.265 1.522 137 H1 G 13 H1 G 13 -0.249 5.199 -2.023 138 1H2 G 13 1H2 G 13 -0.738 5.413 -4.171 139 2H2 G 13 2H2 G 13 -2.320 5.936 -4.704 140 1H5* C 14 1H5* C 14 -7.911 1.237 -3.935 141 2H5* C 14 2H5* C 14 -6.844 1.884 -2.672 142 H4* C 14 H4* C 14 -6.556 2.403 -5.654 143 H3* C 14 H3* C 14 -5.060 0.486 -3.783 144 H2* C 14 H2* C 14 -3.082 0.953 -5.148 145 2HO* C 14 2HO* C 14 -4.620 1.172 -7.096 146 H1* C 14 H1* C 14 -3.352 3.657 -5.028 147 1H4 C 14 1H4 C 14 -0.335 1.955 0.341 148 2H4 C 14 2H4 C 14 -1.850 2.043 1.214 149 H5 C 14 H5 C 14 -3.993 2.482 0.088 150 H6 C 14 H6 C 14 -5.058 2.836 -2.076 151 1H5* C 15 2H5* C 15 -3.945 -0.287 -7.807 152 2H5* C 15 1H5* C 15 -3.901 -2.026 -8.161 153 H4* C 15 H4* C 15 -1.775 -0.881 -8.733 154 H3* C 15 H3* C 15 -1.646 -2.941 -6.460 155 H2* C 15 H2* C 15 0.776 -2.558 -6.507 156 2HO* C 15 2HO* C 15 0.626 -2.223 -8.936 157 H1* C 15 H1* C 15 0.564 0.152 -6.392 158 1H4 C 15 1H4 C 15 -1.568 -1.893 -0.453 159 2H4 C 15 2H4 C 15 0.169 -1.713 -0.318 160 H5 C 15 H5 C 15 -2.761 -1.582 -2.583 161 H6 C 15 H6 C 15 -2.490 -1.097 -4.956 162 1H5* A 16 2H5* A 16 1.588 -3.780 -8.932 163 2H5* A 16 1H5* A 16 1.742 -5.530 -9.188 164 H4* A 16 H4* A 16 3.792 -4.583 -8.216 165 H3* A 16 H3* A 16 2.211 -6.394 -6.299 166 H2* A 16 H2* A 16 4.168 -6.163 -4.847 167 2HO* A 16 2HO* A 16 5.690 -6.231 -6.647 168 H1* A 16 H1* A 16 4.309 -3.435 -5.124 169 H8 A 16 H8 A 16 0.627 -4.148 -5.286 170 1H6 A 16 1H6 A 16 -0.283 -4.579 -0.523 171 2H6 A 16 2H6 A 16 0.743 -4.536 0.894 172 H2 A 16 H2 A 16 4.960 -4.553 -0.563 173 1H5* G 17 1H5* G 17 6.154 -8.495 -7.074 174 2H5* G 17 2H5* G 17 5.829 -10.240 -7.094 175 H4* G 17 H4* G 17 7.563 -9.621 -5.436 176 H3* G 17 H3* G 17 4.929 -10.700 -4.281 177 H2* G 17 H2* G 17 6.072 -10.626 -2.121 178 2HO* G 17 2HO* G 17 8.138 -11.310 -3.156 179 H1* G 17 H1* G 17 7.051 -8.085 -2.464 180 H8 G 17 H8 G 17 3.781 -7.933 -4.265 181 H1 G 17 H1 G 17 3.109 -7.928 2.109 182 1H2 G 17 1H2 G 17 5.009 -8.526 3.070 183 2H2 G 17 2H2 G 17 6.432 -8.920 2.133 184 1H5* C 18 1H5* C 18 7.887 -13.145 -2.375 185 2H5* C 18 2H5* C 18 7.310 -14.824 -2.432 186 H4* C 18 H4* C 18 7.702 -14.085 -0.117 187 H3* C 18 H3* C 18 4.772 -14.583 -0.874 188 H2* C 18 H2* C 18 4.249 -14.123 1.465 189 2HO* C 18 2HO* C 18 6.458 -15.192 2.003 190 H1* C 18 H1* C 18 5.752 -11.841 1.618 191 1H4 C 18 1H4 C 18 0.122 -9.839 -0.540 192 2H4 C 18 2H4 C 18 0.618 -10.115 -2.196 193 H5 C 18 H5 C 18 2.752 -11.212 -2.765 194 H6 C 18 H6 C 18 4.780 -12.200 -1.838 195 1H5* C 19 2H5* C 19 5.309 -16.781 2.669 196 2H5* C 19 1H5* C 19 4.522 -18.369 2.563 197 H4* C 19 H4* C 19 3.609 -17.029 4.418 198 H3* C 19 H3* C 19 1.676 -17.408 2.073 199 H2* C 19 H2* C 19 0.012 -16.425 3.544 200 2HO* C 19 2HO* C 19 1.054 -17.525 5.460 201 H1* C 19 H1* C 19 1.652 -14.335 4.264 202 1H4 C 19 1H4 C 19 -0.171 -13.053 -1.981 203 2H4 C 19 2H4 C 19 -1.323 -12.245 -0.937 204 H5 C 19 H5 C 19 1.645 -14.464 -1.091 205 H6 C 19 H6 C 19 2.595 -15.422 0.944 206 H3T C 19 H3T C 19 2.482 -19.249 3.345 207 1HC CH3 8 1HC CH3 8 -4.325 9.928 -5.067 208 2HC CH3 8 2HC CH3 8 -4.045 11.641 -5.397 209 3HC CH3 8 3HC CH3 8 -5.073 10.690 -6.473 Start of MODEL 8 1 1H5* G 1 1H5* G 1 -10.503 -8.770 1.819 2 2H5* G 1 2H5* G 1 -9.629 -7.467 2.649 3 H4* G 1 H4* G 1 -9.939 -9.441 4.101 4 H3* G 1 H3* G 1 -7.067 -8.744 3.300 5 H2* G 1 H2* G 1 -6.346 -10.624 4.692 6 2HO* G 1 2HO* G 1 -8.079 -10.217 6.287 7 H1* G 1 H1* G 1 -8.001 -12.418 3.547 8 H8 G 1 H8 G 1 -7.832 -10.287 0.597 9 H1 G 1 H1 G 1 -2.102 -12.889 1.812 10 1H2 G 1 1H2 G 1 -3.467 -13.645 4.910 11 2H2 G 1 2H2 G 1 -2.067 -13.712 3.864 12 H5T G 1 H5T G 1 -7.707 -8.321 1.590 13 1H5* G 2 1H5* G 2 -6.758 -9.309 7.452 14 2H5* G 2 2H5* G 2 -5.916 -7.934 8.197 15 H4* G 2 H4* G 2 -4.803 -10.075 8.708 16 H3* G 2 H3* G 2 -3.240 -8.134 6.922 17 H2* G 2 H2* G 2 -1.412 -9.752 7.016 18 2HO* G 2 2HO* G 2 -2.003 -10.263 9.320 19 H1* G 2 H1* G 2 -2.956 -11.912 6.405 20 H8 G 2 H8 G 2 -4.823 -9.341 4.517 21 H1 G 2 H1 G 2 0.857 -10.611 1.833 22 1H2 G 2 1H2 G 2 1.573 -12.160 4.854 23 2H2 G 2 2H2 G 2 2.129 -11.736 3.250 24 1H5* C 3 2H5* C 3 -0.305 -9.144 9.726 25 2H5* C 3 1H5* C 3 0.472 -7.651 10.293 26 H4* C 3 H4* C 3 2.109 -9.167 9.263 27 H3* C 3 H3* C 3 1.531 -6.601 7.682 28 H2* C 3 H2* C 3 3.306 -7.337 6.171 29 2HO* C 3 2HO* C 3 4.579 -8.228 7.997 30 H1* C 3 H1* C 3 2.343 -9.878 5.899 31 1H4 C 3 1H4 C 3 -2.071 -6.142 2.668 32 2H4 C 3 2H4 C 3 -0.802 -6.510 1.521 33 H5 C 3 H5 C 3 -1.944 -6.826 5.032 34 H6 C 3 H6 C 3 -0.544 -7.914 6.707 35 1H5* U 4 2H5* U 4 5.827 -6.786 8.066 36 2H5* U 4 1H5* U 4 6.441 -5.151 8.380 37 H4* U 4 H4* U 4 7.438 -6.139 6.347 38 H3* U 4 H3* U 4 5.566 -3.753 5.853 39 H2* U 4 H2* U 4 6.337 -3.906 3.537 40 2HO* U 4 2HO* U 4 8.164 -4.906 3.026 41 H1* U 4 H1* U 4 5.946 -6.615 3.361 42 H3 U 4 H3 U 4 2.419 -4.679 1.214 43 H5 U 4 H5 U 4 1.381 -4.547 5.296 44 H6 U 4 H6 U 4 3.631 -5.310 5.814 45 1H5* G 5 2H5* G 5 9.121 -3.400 3.763 46 2H5* G 5 1H5* G 5 9.778 -1.752 3.716 47 H4* G 5 H4* G 5 9.444 -2.732 1.454 48 H3* G 5 H3* G 5 7.642 -0.327 2.115 49 H2* G 5 H2* G 5 7.058 -0.439 -0.258 50 2HO* G 5 2HO* G 5 9.164 -0.896 -1.043 51 H1* G 5 H1* G 5 6.727 -3.191 -0.256 52 H8 G 5 H8 G 5 5.277 -2.407 3.028 53 H1 G 5 H1 G 5 1.636 -0.151 -1.743 54 1H2 G 5 1H2 G 5 4.434 -0.734 -3.710 55 2H2 G 5 2H2 G 5 2.788 -0.144 -3.632 56 1H5* G 6 1H5* G 6 9.988 0.682 -1.382 57 2H5* G 6 2H5* G 6 10.418 2.404 -1.392 58 H4* G 6 H4* G 6 9.139 1.687 -3.412 59 H3* G 6 H3* G 6 7.793 3.742 -1.568 60 H2* G 6 H2* G 6 6.044 3.846 -3.265 61 2HO* G 6 2HO* G 6 7.085 3.770 -5.183 62 H1* G 6 H1* G 6 5.817 1.124 -3.559 63 H8 G 6 H8 G 6 6.574 1.422 0.072 64 H1 G 6 H1 G 6 0.631 3.364 -1.356 65 1H2 G 6 1H2 G 6 0.427 3.616 -3.547 66 2H2 G 6 2H2 G 6 1.768 3.333 -4.635 67 1H5* C 7 1H5* C 7 8.145 5.215 -5.713 68 2H5* C 7 2H5* C 7 8.335 6.979 -5.795 69 H4* C 7 H4* C 7 6.374 6.111 -7.087 70 H3* C 7 H3* C 7 5.834 8.032 -4.757 71 H2* C 7 H2* C 7 3.476 7.914 -5.403 72 2HO* C 7 2HO* C 7 4.245 7.698 -7.757 73 H1* C 7 H1* C 7 3.383 5.200 -5.513 74 1H4 C 7 1H4 C 7 2.450 6.399 0.649 75 2H4 C 7 2H4 C 7 4.174 6.401 0.950 76 H5 C 7 H5 C 7 5.822 6.146 -0.861 77 H6 C 7 H6 C 7 6.097 5.941 -3.275 78 1H5* +U 8 1H5* +U 8 3.741 9.273 -8.095 79 2H5* +U 8 2H5* +U 8 3.467 11.018 -8.270 80 H4* +U 8 H4* +U 8 1.377 9.639 -7.952 81 H3* +U 8 H3* +U 8 2.042 11.838 -5.921 82 H2* +U 8 H2* +U 8 -0.074 11.289 -4.843 83 H1* +U 8 H1* +U 8 0.344 8.591 -4.807 84 H3 +U 8 H3 +U 8 1.332 10.179 -0.623 85 H5 +U 8 H5 +U 8 4.885 10.633 -2.841 86 H6 +U 8 H6 +U 8 3.626 10.040 -4.834 87 1H5* G 9 2H5* G 9 -1.536 12.208 -6.156 88 2H5* G 9 1H5* G 9 -2.075 11.980 -7.831 89 H4* G 9 H4* G 9 -3.975 12.382 -6.337 90 H3* G 9 H3* G 9 -3.853 13.679 -8.737 91 H2* G 9 H2* G 9 -2.537 15.570 -7.844 92 2HO* G 9 2HO* G 9 -5.334 16.165 -7.750 93 H1* G 9 H1* G 9 -4.576 15.715 -5.569 94 H8 G 9 H8 G 9 -0.838 16.141 -6.608 95 H1 G 9 H1 G 9 -2.730 19.519 -1.496 96 1H2 G 9 1H2 G 9 -4.825 19.005 -0.990 97 2H2 G 9 2H2 G 9 -5.741 17.844 -1.922 98 1H5* U 10 2H5* U 10 -8.396 11.833 -5.994 99 2H5* U 10 1H5* U 10 -7.607 13.010 -4.925 100 H4* U 10 H4* U 10 -8.408 10.948 -3.754 101 H3* U 10 H3* U 10 -6.085 12.195 -3.056 102 H2* U 10 H2* U 10 -4.732 11.012 -4.751 103 2HO* U 10 2HO* U 10 -4.628 9.544 -2.291 104 H1* U 10 H1* U 10 -5.994 8.418 -3.745 105 H3 U 10 H3 U 10 -3.098 6.368 -6.560 106 H5 U 10 H5 U 10 -5.234 9.008 -9.053 107 H6 U 10 H6 U 10 -6.280 9.923 -7.059 108 1H5* U 11 1H5* U 11 -6.127 9.739 0.908 109 2H5* U 11 2H5* U 11 -6.825 10.902 2.049 110 H4* U 11 H4* U 11 -4.426 10.434 2.490 111 H3* U 11 H3* U 11 -5.531 13.046 2.488 112 H2* U 11 H2* U 11 -4.533 13.609 0.321 113 2HO* U 11 2HO* U 11 -2.705 14.128 2.448 114 H1* U 11 H1* U 11 -2.112 12.021 1.327 115 H3 U 11 H3 U 11 0.427 12.827 -2.261 116 H5 U 11 H5 U 11 -3.448 12.753 -3.902 117 H6 U 11 H6 U 11 -4.311 12.379 -1.661 118 1H5* C 12 2H5* C 12 -5.658 10.492 4.002 119 2H5* C 12 1H5* C 12 -5.997 10.108 5.700 120 H4* C 12 H4* C 12 -5.402 8.111 4.323 121 H3* C 12 H3* C 12 -4.559 8.401 6.918 122 H2* C 12 H2* C 12 -2.571 9.724 6.147 123 2HO* C 12 2HO* C 12 -1.691 7.017 6.442 124 H1* C 12 H1* C 12 -2.190 7.316 4.303 125 1H4 C 12 1H4 C 12 2.043 11.814 1.959 126 2H4 C 12 2H4 C 12 3.020 10.520 2.615 127 H5 C 12 H5 C 12 -0.402 11.873 2.223 128 H6 C 12 H6 C 12 -2.328 10.711 3.151 129 1H5* G 13 1H5* G 13 -7.173 7.079 4.120 130 2H5* G 13 2H5* G 13 -7.463 5.500 3.364 131 H4* G 13 H4* G 13 -7.406 7.569 1.830 132 H3* G 13 H3* G 13 -5.591 5.159 1.234 133 H2* G 13 H2* G 13 -5.079 6.363 -0.844 134 2HO* G 13 2HO* G 13 -7.344 7.167 -0.988 135 H1* G 13 H1* G 13 -4.585 8.748 0.437 136 H8 G 13 H8 G 13 -3.309 6.579 3.050 137 H1 G 13 H1 G 13 0.331 6.222 -2.210 138 1H2 G 13 1H2 G 13 -2.396 7.676 -3.785 139 2H2 G 13 2H2 G 13 -0.727 7.166 -3.914 140 1H5* C 14 2H5* C 14 -7.697 5.273 -2.297 141 2H5* C 14 1H5* C 14 -8.070 3.644 -2.896 142 H4* C 14 H4* C 14 -6.486 4.873 -4.364 143 H3* C 14 H3* C 14 -5.378 2.380 -2.952 144 H2* C 14 H2* C 14 -3.367 2.750 -4.295 145 2HO* C 14 2HO* C 14 -4.713 3.480 -6.161 146 H1* C 14 H1* C 14 -3.198 5.424 -3.720 147 1H4 C 14 1H4 C 14 -1.475 2.496 1.956 148 2H4 C 14 2H4 C 14 -0.035 2.483 0.960 149 H5 C 14 H5 C 14 -3.642 3.325 1.127 150 H6 C 14 H6 C 14 -4.816 4.185 -0.831 151 1H5* C 15 2H5* C 15 -4.594 1.959 -7.166 152 2H5* C 15 1H5* C 15 -4.763 0.265 -7.670 153 H4* C 15 H4* C 15 -2.506 1.186 -8.143 154 H3* C 15 H3* C 15 -2.631 -1.059 -6.048 155 H2* C 15 H2* C 15 -0.179 -0.974 -6.125 156 2HO* C 15 2HO* C 15 -0.372 -0.383 -8.530 157 H1* C 15 H1* C 15 -0.063 1.733 -5.801 158 1H4 C 15 1H4 C 15 -0.472 -0.507 0.134 159 2H4 C 15 2H4 C 15 -2.220 -0.567 0.037 160 H5 C 15 H5 C 15 -3.442 -0.019 -2.031 161 H6 C 15 H6 C 15 -3.194 0.623 -4.369 162 1H5* A 16 1H5* A 16 0.444 -1.940 -8.701 163 2H5* A 16 2H5* A 16 0.436 -3.650 -9.173 164 H4* A 16 H4* A 16 2.607 -2.959 -8.217 165 H3* A 16 H3* A 16 1.014 -4.935 -6.481 166 H2* A 16 H2* A 16 3.068 -5.040 -5.153 167 2HO* A 16 2HO* A 16 4.482 -4.953 -7.024 168 H1* A 16 H1* A 16 3.396 -2.307 -5.071 169 H8 A 16 H8 A 16 -0.308 -2.618 -4.968 170 1H6 A 16 1H6 A 16 0.229 -4.202 1.000 171 2H6 A 16 2H6 A 16 -0.892 -3.799 -0.281 172 H2 A 16 H2 A 16 4.286 -4.398 -0.848 173 1H5* G 17 2H5* G 17 4.898 -6.765 -7.522 174 2H5* G 17 1H5* G 17 4.680 -8.507 -7.780 175 H4* G 17 H4* G 17 6.421 -7.987 -6.083 176 H3* G 17 H3* G 17 3.918 -9.431 -5.032 177 H2* G 17 H2* G 17 5.176 -9.609 -2.940 178 2HO* G 17 2HO* G 17 7.219 -9.958 -4.188 179 H1* G 17 H1* G 17 5.978 -6.975 -2.945 180 H8 G 17 H8 G 17 2.578 -6.722 -4.435 181 H1 G 17 H1 G 17 2.410 -7.973 1.850 182 1H2 G 17 1H2 G 17 4.408 -8.616 2.545 183 2H2 G 17 2H2 G 17 5.769 -8.741 1.453 184 1H5* C 18 1H5* C 18 7.220 -11.784 -3.659 185 2H5* C 18 2H5* C 18 6.823 -13.498 -3.897 186 H4* C 18 H4* C 18 7.349 -12.998 -1.539 187 H3* C 18 H3* C 18 4.436 -13.771 -2.118 188 H2* C 18 H2* C 18 4.116 -13.699 0.302 189 2HO* C 18 2HO* C 18 6.438 -14.558 0.520 190 H1* C 18 H1* C 18 5.357 -11.280 0.641 191 1H4 C 18 1H4 C 18 -0.697 -9.805 -0.626 192 2H4 C 18 2H4 C 18 -0.358 -9.759 -2.344 193 H5 C 18 H5 C 18 1.836 -10.389 -3.269 194 H6 C 18 H6 C 18 4.061 -11.210 -2.707 195 1H5* C 19 1H5* C 19 5.687 -16.333 1.040 196 2H5* C 19 2H5* C 19 5.060 -17.977 0.797 197 H4* C 19 H4* C 19 4.293 -17.010 2.934 198 H3* C 19 H3* C 19 2.105 -17.359 0.823 199 H2* C 19 H2* C 19 0.554 -16.767 2.593 200 2HO* C 19 2HO* C 19 1.623 -17.865 4.312 201 H1* C 19 H1* C 19 2.004 -14.567 3.358 202 1H4 C 19 1H4 C 19 -1.763 -12.367 -1.252 203 2H4 C 19 2H4 C 19 -0.645 -12.905 -2.488 204 H5 C 19 H5 C 19 1.413 -14.150 -1.947 205 H6 C 19 H6 C 19 2.686 -15.182 -0.141 206 H3T C 19 H3T C 19 3.066 -18.813 3.090 207 1HC CH3 8 1HC CH3 8 -2.883 9.983 -6.023 208 2HC CH3 8 2HC CH3 8 -1.883 8.684 -5.371 209 3HC CH3 8 3HC CH3 8 -1.868 10.276 -4.608 Start of MODEL 9 1 1H5* G 1 1H5* G 1 -7.039 -6.158 2.409 2 2H5* G 1 2H5* G 1 -6.294 -7.299 1.271 3 H4* G 1 H4* G 1 -8.130 -8.061 3.572 4 H3* G 1 H3* G 1 -5.077 -8.098 3.333 5 H2* G 1 H2* G 1 -5.117 -10.193 4.605 6 2HO* G 1 2HO* G 1 -6.963 -9.461 5.931 7 H1* G 1 H1* G 1 -6.908 -11.409 3.005 8 H8 G 1 H8 G 1 -5.703 -9.202 0.376 9 H1 G 1 H1 G 1 -1.064 -13.227 2.207 10 1H2 G 1 1H2 G 1 -3.104 -13.813 4.950 11 2H2 G 1 2H2 G 1 -1.604 -14.176 4.129 12 H5T G 1 H5T G 1 -8.541 -7.985 0.848 13 1H5* G 2 2H5* G 2 -5.646 -9.224 7.321 14 2H5* G 2 1H5* G 2 -4.756 -8.097 8.367 15 H4* G 2 H4* G 2 -4.117 -10.414 8.847 16 H3* G 2 H3* G 2 -1.977 -8.670 7.532 17 H2* G 2 H2* G 2 -0.472 -10.573 7.657 18 2HO* G 2 2HO* G 2 -0.922 -12.333 8.910 19 H1* G 2 H1* G 2 -2.230 -12.394 6.646 20 H8 G 2 H8 G 2 -3.364 -9.372 4.825 21 H1 G 2 H1 G 2 2.318 -11.463 2.728 22 1H2 G 2 1H2 G 2 3.148 -12.947 4.139 23 2H2 G 2 2H2 G 2 2.339 -13.347 5.637 24 1H5* C 3 1H5* C 3 0.683 -9.749 10.052 25 2H5* C 3 2H5* C 3 1.430 -8.307 10.771 26 H4* C 3 H4* C 3 3.039 -9.480 9.353 27 H3* C 3 H3* C 3 2.060 -6.798 8.230 28 H2* C 3 H2* C 3 3.667 -7.147 6.425 29 2HO* C 3 2HO* C 3 5.230 -8.147 7.964 30 H1* C 3 H1* C 3 2.902 -9.718 5.910 31 1H4 C 3 1H4 C 3 -2.201 -6.049 3.810 32 2H4 C 3 2H4 C 3 -1.106 -6.200 2.454 33 H5 C 3 H5 C 3 -1.622 -6.850 6.062 34 H6 C 3 H6 C 3 0.079 -7.997 7.382 35 1H5* U 4 1H5* U 4 6.518 -6.565 8.233 36 2H5* U 4 2H5* U 4 6.913 -4.911 8.744 37 H4* U 4 H4* U 4 7.935 -5.442 6.572 38 H3* U 4 H3* U 4 5.645 -3.398 6.402 39 H2* U 4 H2* U 4 6.372 -3.132 4.087 40 2HO* U 4 2HO* U 4 8.389 -3.508 3.561 41 H1* U 4 H1* U 4 6.589 -5.853 3.622 42 H3 U 4 H3 U 4 2.829 -4.608 1.410 43 H5 U 4 H5 U 4 1.648 -4.695 5.451 44 H6 U 4 H6 U 4 3.970 -5.094 6.045 45 1H5* G 5 2H5* G 5 9.219 -2.082 4.487 46 2H5* G 5 1H5* G 5 9.440 -0.325 4.594 47 H4* G 5 H4* G 5 9.442 -1.153 2.253 48 H3* G 5 H3* G 5 7.037 0.623 2.980 49 H2* G 5 H2* G 5 6.601 0.564 0.583 50 2HO* G 5 2HO* G 5 8.240 0.434 -0.741 51 H1* G 5 H1* G 5 7.136 -2.162 0.334 52 H8 G 5 H8 G 5 5.208 -1.713 3.537 53 H1 G 5 H1 G 5 1.534 -1.305 -1.702 54 1H2 G 5 1H2 G 5 4.554 -1.110 -3.399 55 2H2 G 5 2H2 G 5 2.808 -1.136 -3.504 56 1H5* G 6 1H5* G 6 9.500 1.966 -0.353 57 2H5* G 6 2H5* G 6 9.500 3.725 -0.595 58 H4* G 6 H4* G 6 8.849 2.417 -2.629 59 H3* G 6 H3* G 6 6.706 4.279 -1.447 60 H2* G 6 H2* G 6 5.439 3.717 -3.469 61 2HO* G 6 2HO* G 6 7.466 3.689 -4.772 62 H1* G 6 H1* G 6 5.877 1.014 -3.242 63 H8 G 6 H8 G 6 5.677 2.141 0.327 64 H1 G 6 H1 G 6 -0.043 2.023 -2.565 65 1H2 G 6 1H2 G 6 1.802 1.698 -5.483 66 2H2 G 6 2H2 G 6 0.221 1.852 -4.753 67 1H5* C 7 2H5* C 7 7.052 5.396 -5.426 68 2H5* C 7 1H5* C 7 6.685 7.109 -5.710 69 H4* C 7 H4* C 7 5.039 5.509 -6.736 70 H3* C 7 H3* C 7 4.007 7.478 -4.617 71 H2* C 7 H2* C 7 1.790 6.591 -5.125 72 2HO* C 7 2HO* C 7 2.582 6.347 -7.487 73 H1* C 7 H1* C 7 2.542 3.961 -5.011 74 1H4 C 7 1H4 C 7 2.576 5.962 1.301 75 2H4 C 7 2H4 C 7 0.912 5.568 0.927 76 H5 C 7 H5 C 7 4.355 5.915 -0.408 77 H6 C 7 H6 C 7 4.818 5.547 -2.776 78 1H5* +U 8 1H5* +U 8 0.759 7.474 -7.914 79 2H5* +U 8 2H5* +U 8 0.998 9.166 -8.400 80 H4* +U 8 H4* +U 8 -1.376 8.729 -8.057 81 H3* +U 8 H3* +U 8 -0.071 10.509 -5.933 82 H2* +U 8 H2* +U 8 -2.271 10.729 -4.926 83 H1* +U 8 H1* +U 8 -2.862 8.059 -4.977 84 H3 +U 8 H3 +U 8 -1.525 8.961 -0.709 85 H5 +U 8 H5 +U 8 2.039 8.265 -2.851 86 H6 +U 8 H6 +U 8 0.722 8.279 -4.893 87 1H5* G 9 2H5* G 9 -2.512 13.168 -5.802 88 2H5* G 9 1H5* G 9 -2.498 13.833 -7.448 89 H4* G 9 H4* G 9 -3.091 15.538 -5.771 90 H3* G 9 H3* G 9 -1.334 16.100 -7.814 91 H2* G 9 H2* G 9 0.663 15.488 -6.508 92 2HO* G 9 2HO* G 9 0.108 18.271 -6.125 93 H1* G 9 H1* G 9 -0.532 17.122 -4.214 94 H8 G 9 H8 G 9 0.875 13.504 -4.610 95 H1 G 9 H1 G 9 3.996 17.287 -0.479 96 1H2 G 9 1H2 G 9 1.770 19.728 -1.546 97 2H2 G 9 2H2 G 9 3.142 19.332 -0.539 98 1H5* U 10 2H5* U 10 -5.718 18.479 -5.282 99 2H5* U 10 1H5* U 10 -4.242 18.253 -4.322 100 H4* U 10 H4* U 10 -6.278 17.286 -3.261 101 H3* U 10 H3* U 10 -3.782 15.948 -3.372 102 H2* U 10 H2* U 10 -4.501 14.368 -5.084 103 2HO* U 10 2HO* U 10 -5.372 13.415 -2.535 104 H1* U 10 H1* U 10 -7.232 14.360 -3.702 105 H3 U 10 H3 U 10 -9.064 11.516 -6.630 106 H5 U 10 H5 U 10 -6.248 13.557 -9.008 107 H6 U 10 H6 U 10 -5.603 14.816 -7.031 108 1H5* U 11 1H5* U 11 -5.972 14.012 0.440 109 2H5* U 11 2H5* U 11 -5.667 15.190 1.733 110 H4* U 11 H4* U 11 -5.248 12.893 2.499 111 H3* U 11 H3* U 11 -3.503 14.859 3.175 112 H2* U 11 H2* U 11 -2.261 14.675 1.023 113 2HO* U 11 2HO* U 11 -0.989 13.158 3.091 114 H1* U 11 H1* U 11 -2.093 11.685 1.634 115 H3 U 11 H3 U 11 0.698 11.462 -1.933 116 H5 U 11 H5 U 11 -2.926 12.912 -3.512 117 H6 U 11 H6 U 11 -3.735 13.151 -1.230 118 1H5* C 12 1H5* C 12 -6.411 13.106 4.357 119 2H5* C 12 2H5* C 12 -6.970 11.860 5.490 120 H4* C 12 H4* C 12 -7.800 11.783 3.037 121 H3* C 12 H3* C 12 -7.596 9.652 4.795 122 H2* C 12 H2* C 12 -5.380 8.934 4.122 123 2HO* C 12 2HO* C 12 -7.037 7.295 3.599 124 H1* C 12 H1* C 12 -5.992 9.460 1.200 125 1H4 C 12 1H4 C 12 0.327 8.943 0.975 126 2H4 C 12 2H4 C 12 0.504 9.362 2.665 127 H5 C 12 H5 C 12 -1.403 10.009 4.067 128 H6 C 12 H6 C 12 -3.820 10.297 4.112 129 1H5* G 13 1H5* G 13 -9.512 8.946 0.554 130 2H5* G 13 2H5* G 13 -10.420 7.455 0.231 131 H4* G 13 H4* G 13 -8.749 8.104 -1.551 132 H3* G 13 H3* G 13 -8.299 5.410 -0.136 133 H2* G 13 H2* G 13 -6.522 5.101 -1.733 134 2HO* G 13 2HO* G 13 -6.510 6.145 -3.694 135 H1* G 13 H1* G 13 -5.862 7.896 -1.893 136 H8 G 13 H8 G 13 -5.728 6.869 1.690 137 H1 G 13 H1 G 13 -0.604 4.998 -1.681 138 1H2 G 13 1H2 G 13 -2.519 5.857 -4.440 139 2H2 G 13 2H2 G 13 -1.013 5.195 -3.845 140 1H5* C 14 1H5* C 14 -8.513 1.870 -3.694 141 2H5* C 14 2H5* C 14 -7.399 2.428 -2.430 142 H4* C 14 H4* C 14 -7.051 2.905 -5.412 143 H3* C 14 H3* C 14 -5.762 0.852 -3.535 144 H2* C 14 H2* C 14 -3.729 1.130 -4.867 145 2HO* C 14 2HO* C 14 -5.513 2.542 -6.578 146 H1* C 14 H1* C 14 -3.733 3.845 -4.746 147 1H4 C 14 1H4 C 14 -0.999 1.806 0.657 148 2H4 C 14 2H4 C 14 -2.514 2.022 1.507 149 H5 C 14 H5 C 14 -4.581 2.704 0.353 150 H6 C 14 H6 C 14 -5.565 3.196 -1.823 151 1H5* C 15 2H5* C 15 -4.514 0.200 -7.458 152 2H5* C 15 1H5* C 15 -4.632 -1.506 -7.935 153 H4* C 15 H4* C 15 -2.383 -0.579 -8.363 154 H3* C 15 H3* C 15 -2.523 -2.721 -6.166 155 H2* C 15 H2* C 15 -0.072 -2.580 -6.169 156 2HO* C 15 2HO* C 15 -0.268 -2.053 -8.625 157 H1* C 15 H1* C 15 -0.026 0.138 -5.972 158 1H4 C 15 1H4 C 15 -0.624 -1.795 0.055 159 2H4 C 15 2H4 C 15 -2.363 -1.920 -0.112 160 H5 C 15 H5 C 15 -3.513 -1.459 -2.240 161 H6 C 15 H6 C 15 -3.185 -0.937 -4.598 162 1H5* A 16 1H5* A 16 0.571 -3.557 -8.791 163 2H5* A 16 2H5* A 16 0.833 -5.289 -9.075 164 H4* A 16 H4* A 16 2.825 -4.139 -8.122 165 H3* A 16 H3* A 16 1.516 -6.248 -6.306 166 H2* A 16 H2* A 16 3.492 -5.909 -4.905 167 2HO* A 16 2HO* A 16 4.935 -5.727 -6.768 168 H1* A 16 H1* A 16 3.391 -3.149 -5.065 169 H8 A 16 H8 A 16 -0.212 -4.157 -4.929 170 1H6 A 16 1H6 A 16 -0.636 -4.845 -0.127 171 2H6 A 16 2H6 A 16 0.514 -4.800 1.191 172 H2 A 16 H2 A 16 4.566 -4.437 -0.644 173 1H5* G 17 1H5* G 17 5.709 -7.437 -6.992 174 2H5* G 17 2H5* G 17 5.786 -9.206 -7.115 175 H4* G 17 H4* G 17 7.285 -8.328 -5.355 176 H3* G 17 H3* G 17 4.915 -10.024 -4.393 177 H2* G 17 H2* G 17 5.887 -9.810 -2.161 178 2HO* G 17 2HO* G 17 8.111 -9.944 -3.082 179 H1* G 17 H1* G 17 6.242 -7.107 -2.308 180 H8 G 17 H8 G 17 3.203 -7.821 -4.442 181 H1 G 17 H1 G 17 1.970 -7.817 1.850 182 1H2 G 17 1H2 G 17 3.878 -7.930 2.982 183 2H2 G 17 2H2 G 17 5.423 -7.723 2.186 184 1H5* C 18 2H5* C 18 8.419 -12.323 -2.864 185 2H5* C 18 1H5* C 18 8.074 -14.030 -3.209 186 H4* C 18 H4* C 18 8.475 -13.645 -0.805 187 H3* C 18 H3* C 18 5.620 -14.458 -1.578 188 H2* C 18 H2* C 18 5.142 -14.488 0.814 189 2HO* C 18 2HO* C 18 7.475 -15.303 1.142 190 H1* C 18 H1* C 18 6.300 -12.066 1.340 191 1H4 C 18 1H4 C 18 0.293 -10.758 -0.303 192 2H4 C 18 2H4 C 18 0.815 -10.392 -1.933 193 H5 C 18 H5 C 18 3.087 -10.918 -2.734 194 H6 C 18 H6 C 18 5.283 -11.733 -2.058 195 1H5* C 19 1H5* C 19 6.598 -16.908 1.660 196 2H5* C 19 2H5* C 19 6.049 -18.573 1.381 197 H4* C 19 H4* C 19 5.024 -17.609 3.402 198 H3* C 19 H3* C 19 3.078 -18.008 1.072 199 H2* C 19 H2* C 19 1.344 -17.459 2.682 200 2HO* C 19 2HO* C 19 2.877 -18.537 4.415 201 H1* C 19 H1* C 19 2.672 -15.232 3.594 202 1H4 C 19 1H4 C 19 -0.682 -13.015 -1.308 203 2H4 C 19 2H4 C 19 0.469 -13.649 -2.464 204 H5 C 19 H5 C 19 2.476 -14.900 -1.762 205 H6 C 19 H6 C 19 3.616 -15.905 0.146 206 H3T C 19 H3T C 19 2.649 -19.900 2.226 207 1HC CH3 8 1HC CH3 8 -5.397 10.348 -6.372 208 2HC CH3 8 2HC CH3 8 -4.611 9.713 -4.924 209 3HC CH3 8 3HC CH3 8 -4.361 11.396 -5.399 Start of MODEL 10 1 1H5* G 1 1H5* G 1 -8.778 -6.399 3.627 2 2H5* G 1 2H5* G 1 -8.139 -7.495 2.384 3 H4* G 1 H4* G 1 -9.166 -8.351 5.114 4 H3* G 1 H3* G 1 -6.314 -7.902 4.087 5 H2* G 1 H2* G 1 -5.663 -9.819 5.467 6 2HO* G 1 2HO* G 1 -7.307 -9.193 7.136 7 H1* G 1 H1* G 1 -7.562 -11.469 4.481 8 H8 G 1 H8 G 1 -7.339 -9.417 1.469 9 H1 G 1 H1 G 1 -1.867 -12.608 2.443 10 1H2 G 1 1H2 G 1 -3.132 -13.149 5.627 11 2H2 G 1 2H2 G 1 -1.813 -13.401 4.506 12 H5T G 1 H5T G 1 -10.258 -8.594 2.623 13 1H5* G 2 1H5* G 2 -5.756 -8.794 8.139 14 2H5* G 2 2H5* G 2 -4.849 -7.465 8.891 15 H4* G 2 H4* G 2 -3.779 -9.632 9.331 16 H3* G 2 H3* G 2 -2.225 -7.750 7.473 17 H2* G 2 H2* G 2 -0.454 -9.429 7.505 18 2HO* G 2 2HO* G 2 -0.924 -9.900 9.829 19 H1* G 2 H1* G 2 -2.108 -11.548 7.005 20 H8 G 2 H8 G 2 -3.908 -8.927 5.116 21 H1 G 2 H1 G 2 1.587 -10.591 2.266 22 1H2 G 2 1H2 G 2 2.864 -11.713 3.683 23 2H2 G 2 2H2 G 2 2.313 -12.125 5.291 24 1H5* C 3 2H5* C 3 0.785 -8.541 10.348 25 2H5* C 3 1H5* C 3 1.551 -7.000 10.785 26 H4* C 3 H4* C 3 3.184 -8.558 9.814 27 H3* C 3 H3* C 3 2.516 -6.117 8.077 28 H2* C 3 H2* C 3 4.249 -6.929 6.561 29 2HO* C 3 2HO* C 3 5.555 -7.677 8.473 30 H1* C 3 H1* C 3 3.345 -9.511 6.519 31 1H4 C 3 1H4 C 3 0.049 -6.563 1.956 32 2H4 C 3 2H4 C 3 -1.214 -6.148 3.093 33 H5 C 3 H5 C 3 -1.022 -6.624 5.502 34 H6 C 3 H6 C 3 0.434 -7.545 7.229 35 1H5* U 4 2H5* U 4 6.817 -6.275 8.102 36 2H5* U 4 1H5* U 4 7.394 -4.631 8.442 37 H4* U 4 H4* U 4 8.361 -5.482 6.356 38 H3* U 4 H3* U 4 6.295 -3.242 5.962 39 H2* U 4 H2* U 4 6.979 -3.304 3.619 40 2HO* U 4 2HO* U 4 8.969 -3.862 3.183 41 H1* U 4 H1* U 4 6.847 -6.045 3.421 42 H3 U 4 H3 U 4 3.098 -4.514 1.347 43 H5 U 4 H5 U 4 2.173 -4.320 5.452 44 H6 U 4 H6 U 4 4.487 -4.892 5.925 45 1H5* G 5 2H5* G 5 9.818 -2.319 3.799 46 2H5* G 5 1H5* G 5 10.169 -0.580 3.846 47 H4* G 5 H4* G 5 9.936 -1.444 1.531 48 H3* G 5 H3* G 5 7.733 0.511 2.414 49 H2* G 5 H2* G 5 7.051 0.435 0.080 50 2HO* G 5 2HO* G 5 8.485 0.071 -1.438 51 H1* G 5 H1* G 5 7.356 -2.323 -0.158 52 H8 G 5 H8 G 5 5.848 -1.723 3.234 53 H1 G 5 H1 G 5 1.635 -1.049 -1.556 54 1H2 G 5 1H2 G 5 4.448 -1.093 -3.590 55 2H2 G 5 2H2 G 5 2.703 -0.995 -3.496 56 1H5* G 6 2H5* G 6 9.722 1.507 -1.310 57 2H5* G 6 1H5* G 6 9.926 3.260 -1.505 58 H4* G 6 H4* G 6 8.838 2.185 -3.466 59 H3* G 6 H3* G 6 7.095 4.157 -1.880 60 H2* G 6 H2* G 6 5.480 3.852 -3.677 61 2HO* G 6 2HO* G 6 6.074 3.176 -5.630 62 H1* G 6 H1* G 6 5.774 1.097 -3.802 63 H8 G 6 H8 G 6 5.969 1.984 -0.150 64 H1 G 6 H1 G 6 -0.004 2.144 -2.480 65 1H2 G 6 1H2 G 6 1.555 1.959 -5.576 66 2H2 G 6 2H2 G 6 0.050 2.067 -4.693 67 1H5* C 7 1H5* C 7 6.903 4.883 -6.012 68 2H5* C 7 2H5* C 7 6.864 6.614 -6.405 69 H4* C 7 H4* C 7 4.921 5.377 -7.335 70 H3* C 7 H3* C 7 4.326 7.486 -5.189 71 H2* C 7 H2* C 7 1.976 7.000 -5.558 72 2HO* C 7 2HO* C 7 1.460 6.585 -7.567 73 H1* C 7 H1* C 7 2.249 4.259 -5.603 74 1H4 C 7 1H4 C 7 1.036 5.548 0.484 75 2H4 C 7 2H4 C 7 2.711 5.960 0.783 76 H5 C 7 H5 C 7 4.388 6.053 -1.020 77 H6 C 7 H6 C 7 4.739 5.763 -3.417 78 1H5* +U 8 1H5* +U 8 1.615 9.429 -9.317 79 2H5* +U 8 2H5* +U 8 1.910 7.754 -8.806 80 H4* +U 8 H4* +U 8 -0.478 8.102 -9.155 81 H3* +U 8 H3* +U 8 -0.135 10.464 -7.238 82 H2* +U 8 H2* +U 8 -2.347 9.958 -6.366 83 H1* +U 8 H1* +U 8 -1.944 7.275 -6.082 84 H3 +U 8 H3 +U 8 -1.384 8.926 -1.886 85 H5 +U 8 H5 +U 8 2.298 9.650 -3.804 86 H6 +U 8 H6 +U 8 1.263 8.952 -5.886 87 1H5* G 9 1H5* G 9 -2.857 12.291 -7.193 88 2H5* G 9 2H5* G 9 -2.961 13.371 -8.599 89 H4* G 9 H4* G 9 -3.392 14.572 -6.486 90 H3* G 9 H3* G 9 -1.858 15.718 -8.410 91 H2* G 9 H2* G 9 0.219 14.593 -7.700 92 2HO* G 9 2HO* G 9 0.022 17.157 -6.445 93 H1* G 9 H1* G 9 -0.367 15.505 -4.847 94 H8 G 9 H8 G 9 0.923 12.596 -7.114 95 H1 G 9 H1 G 9 3.428 12.877 -1.219 96 1H2 G 9 1H2 G 9 1.201 15.501 -0.756 97 2H2 G 9 2H2 G 9 2.469 14.513 -0.070 98 1H5* U 10 1H5* U 10 -6.209 17.845 -5.903 99 2H5* U 10 2H5* U 10 -5.102 18.168 -4.552 100 H4* U 10 H4* U 10 -7.167 17.080 -3.788 101 H3* U 10 H3* U 10 -4.599 16.138 -3.018 102 H2* U 10 H2* U 10 -4.733 14.145 -4.418 103 2HO* U 10 2HO* U 10 -6.111 13.634 -1.964 104 H1* U 10 H1* U 10 -7.710 14.078 -3.689 105 H3 U 10 H3 U 10 -8.303 10.210 -5.890 106 H5 U 10 H5 U 10 -5.754 12.358 -8.467 107 H6 U 10 H6 U 10 -5.673 14.122 -6.794 108 1H5* U 11 1H5* U 11 -6.659 14.060 0.556 109 2H5* U 11 2H5* U 11 -6.437 15.277 1.829 110 H4* U 11 H4* U 11 -5.630 13.082 2.555 111 H3* U 11 H3* U 11 -4.105 15.321 3.025 112 H2* U 11 H2* U 11 -2.912 15.082 0.845 113 2HO* U 11 2HO* U 11 -1.457 13.861 2.987 114 H1* U 11 H1* U 11 -2.556 12.171 1.737 115 H3 U 11 H3 U 11 0.391 11.669 -1.660 116 H5 U 11 H5 U 11 -3.218 12.752 -3.537 117 H6 U 11 H6 U 11 -4.126 13.242 -1.334 118 1H5* C 12 1H5* C 12 -6.737 13.167 4.308 119 2H5* C 12 2H5* C 12 -7.160 11.949 5.526 120 H4* C 12 H4* C 12 -7.747 11.494 3.041 121 H3* C 12 H3* C 12 -7.124 9.603 5.082 122 H2* C 12 H2* C 12 -4.941 9.057 4.194 123 2HO* C 12 2HO* C 12 -6.433 7.225 3.887 124 H1* C 12 H1* C 12 -6.023 9.518 1.376 125 1H4 C 12 1H4 C 12 0.156 9.166 -0.057 126 2H4 C 12 2H4 C 12 0.639 9.516 1.587 127 H5 C 12 H5 C 12 -0.977 10.071 3.345 128 H6 C 12 H6 C 12 -3.347 10.290 3.863 129 1H5* G 13 1H5* G 13 -9.404 8.520 1.168 130 2H5* G 13 2H5* G 13 -10.204 6.950 0.956 131 H4* G 13 H4* G 13 -8.838 7.741 -1.020 132 H3* G 13 H3* G 13 -7.984 5.100 0.304 133 H2* G 13 H2* G 13 -6.406 4.935 -1.520 134 2HO* G 13 2HO* G 13 -7.711 5.369 -3.262 135 H1* G 13 H1* G 13 -5.921 7.741 -1.671 136 H8 G 13 H8 G 13 -5.420 6.859 1.889 137 H1 G 13 H1 G 13 -0.573 4.952 -1.853 138 1H2 G 13 1H2 G 13 -2.780 5.584 -4.456 139 2H2 G 13 2H2 G 13 -1.186 5.042 -3.979 140 1H5* C 14 2H5* C 14 -8.459 1.083 -1.904 141 2H5* C 14 1H5* C 14 -6.981 1.434 -0.988 142 H4* C 14 H4* C 14 -7.646 2.245 -3.832 143 H3* C 14 H3* C 14 -5.551 0.418 -2.570 144 H2* C 14 H2* C 14 -3.962 1.161 -4.263 145 2HO* C 14 2HO* C 14 -5.960 1.361 -5.795 146 H1* C 14 H1* C 14 -4.365 3.803 -3.897 147 1H4 C 14 1H4 C 14 -0.516 1.860 0.863 148 2H4 C 14 2H4 C 14 -1.844 2.117 1.974 149 H5 C 14 H5 C 14 -4.093 2.753 1.205 150 H6 C 14 H6 C 14 -5.483 3.128 -0.757 151 1H5* C 15 1H5* C 15 -4.983 -0.012 -6.683 152 2H5* C 15 2H5* C 15 -5.071 -1.730 -7.122 153 H4* C 15 H4* C 15 -2.996 -0.722 -7.953 154 H3* C 15 H3* C 15 -2.631 -2.738 -5.669 155 H2* C 15 H2* C 15 -0.223 -2.441 -6.039 156 2HO* C 15 2HO* C 15 -0.673 -2.133 -8.432 157 H1* C 15 H1* C 15 -0.330 0.269 -5.928 158 1H4 C 15 1H4 C 15 -1.889 -1.589 0.245 159 2H4 C 15 2H4 C 15 -0.145 -1.445 0.201 160 H5 C 15 H5 C 15 -3.286 -1.242 -1.746 161 H6 C 15 H6 C 15 -3.251 -0.823 -4.146 162 1H5* A 16 1H5* A 16 0.065 -3.758 -8.633 163 2H5* A 16 2H5* A 16 0.281 -5.511 -8.809 164 H4* A 16 H4* A 16 2.383 -4.349 -8.198 165 H3* A 16 H3* A 16 1.259 -6.227 -6.038 166 H2* A 16 H2* A 16 3.404 -5.815 -4.925 167 2HO* A 16 2HO* A 16 4.579 -5.787 -7.000 168 H1* A 16 H1* A 16 3.270 -3.093 -5.250 169 H8 A 16 H8 A 16 -0.324 -3.973 -4.787 170 1H6 A 16 1H6 A 16 -0.410 -4.482 0.049 171 2H6 A 16 2H6 A 16 0.836 -4.453 1.277 172 H2 A 16 H2 A 16 4.751 -4.302 -0.862 173 1H5* G 17 1H5* G 17 5.345 -7.648 -7.100 174 2H5* G 17 2H5* G 17 5.285 -9.421 -7.168 175 H4* G 17 H4* G 17 7.088 -8.616 -5.685 176 H3* G 17 H3* G 17 4.771 -10.060 -4.276 177 H2* G 17 H2* G 17 6.140 -9.881 -2.262 178 2HO* G 17 2HO* G 17 8.127 -10.228 -3.686 179 H1* G 17 H1* G 17 6.769 -7.229 -2.641 180 H8 G 17 H8 G 17 3.294 -7.389 -3.978 181 H1 G 17 H1 G 17 3.482 -7.744 2.418 182 1H2 G 17 1H2 G 17 6.872 -8.321 1.962 183 2H2 G 17 2H2 G 17 5.544 -8.178 3.090 184 1H5* C 18 2H5* C 18 8.032 -12.375 -2.789 185 2H5* C 18 1H5* C 18 7.542 -14.076 -2.926 186 H4* C 18 H4* C 18 8.005 -13.469 -0.591 187 H3* C 18 H3* C 18 5.065 -14.053 -1.241 188 H2* C 18 H2* C 18 4.638 -13.763 1.144 189 2HO* C 18 2HO* C 18 7.487 -13.802 1.295 190 H1* C 18 H1* C 18 6.045 -11.429 1.375 191 1H4 C 18 1H4 C 18 0.643 -9.744 -2.069 192 2H4 C 18 2H4 C 18 0.212 -9.615 -0.377 193 H5 C 18 H5 C 18 2.807 -10.663 -2.809 194 H6 C 18 H6 C 18 4.930 -11.593 -2.047 195 1H5* C 19 1H5* C 19 5.811 -16.269 2.375 196 2H5* C 19 2H5* C 19 5.244 -17.926 2.077 197 H4* C 19 H4* C 19 4.195 -17.013 4.088 198 H3* C 19 H3* C 19 2.270 -17.217 1.715 199 H2* C 19 H2* C 19 0.539 -16.673 3.323 200 2HO* C 19 2HO* C 19 1.744 -17.955 5.031 201 H1* C 19 H1* C 19 1.964 -14.568 4.388 202 1H4 C 19 1H4 C 19 -1.321 -11.962 -0.380 203 2H4 C 19 2H4 C 19 -0.084 -12.414 -1.535 204 H5 C 19 H5 C 19 1.868 -13.781 -0.906 205 H6 C 19 H6 C 19 2.946 -14.970 0.932 206 H3T C 19 H3T C 19 3.293 -19.142 2.664 207 1HC CH3 8 1HC CH3 8 -3.710 10.567 -8.426 208 2HC CH3 8 2HC CH3 8 -4.837 9.218 -8.601 209 3HC CH3 8 3HC CH3 8 -4.416 9.813 -6.992 Start of MODEL 11 1 1H5* G 1 1H5* G 1 -10.232 -7.071 2.502 2 2H5* G 1 2H5* G 1 -9.415 -8.210 1.414 3 H4* G 1 H4* G 1 -10.469 -8.881 4.185 4 H3* G 1 H3* G 1 -7.641 -8.216 3.212 5 H2* G 1 H2* G 1 -6.839 -9.895 4.806 6 2HO* G 1 2HO* G 1 -8.581 -9.316 6.365 7 H1* G 1 H1* G 1 -8.487 -11.848 3.934 8 H8 G 1 H8 G 1 -8.364 -9.993 0.767 9 H1 G 1 H1 G 1 -2.679 -12.620 2.122 10 1H2 G 1 1H2 G 1 -2.636 -13.280 4.234 11 2H2 G 1 2H2 G 1 -4.006 -13.057 5.298 12 H5T G 1 H5T G 1 -11.401 -9.517 1.685 13 1H5* G 2 2H5* G 2 -7.319 -8.462 7.398 14 2H5* G 2 1H5* G 2 -6.482 -7.033 8.037 15 H4* G 2 H4* G 2 -5.399 -9.131 8.754 16 H3* G 2 H3* G 2 -3.776 -7.372 6.834 17 H2* G 2 H2* G 2 -1.965 -8.981 7.160 18 2HO* G 2 2HO* G 2 -2.588 -9.250 9.475 19 H1* G 2 H1* G 2 -3.523 -11.189 6.744 20 H8 G 2 H8 G 2 -5.211 -8.764 4.494 21 H1 G 2 H1 G 2 0.480 -10.635 2.214 22 1H2 G 2 1H2 G 2 1.000 -11.853 5.419 23 2H2 G 2 2H2 G 2 1.630 -11.662 3.799 24 1H5* C 3 1H5* C 3 -1.065 -8.031 9.964 25 2H5* C 3 2H5* C 3 -0.223 -6.523 10.372 26 H4* C 3 H4* C 3 1.354 -8.268 9.644 27 H3* C 3 H3* C 3 1.047 -5.889 7.729 28 H2* C 3 H2* C 3 2.847 -6.922 6.438 29 2HO* C 3 2HO* C 3 3.921 -7.649 8.478 30 H1* C 3 H1* C 3 1.734 -9.421 6.440 31 1H4 C 3 1H4 C 3 -2.171 -5.885 2.418 32 2H4 C 3 2H4 C 3 -0.896 -6.549 1.419 33 H5 C 3 H5 C 3 -2.241 -6.229 4.857 34 H6 C 3 H6 C 3 -1.035 -7.156 6.762 35 1H5* U 4 2H5* U 4 5.230 -6.320 8.486 36 2H5* U 4 1H5* U 4 6.018 -4.735 8.612 37 H4* U 4 H4* U 4 6.989 -6.126 6.810 38 H3* U 4 H3* U 4 5.479 -3.618 5.877 39 H2* U 4 H2* U 4 6.330 -4.189 3.653 40 2HO* U 4 2HO* U 4 8.396 -4.989 4.682 41 H1* U 4 H1* U 4 5.588 -6.825 3.811 42 H3 U 4 H3 U 4 2.420 -4.799 1.233 43 H5 U 4 H5 U 4 1.252 -3.977 5.195 44 H6 U 4 H6 U 4 3.365 -4.923 5.936 45 1H5* G 5 1H5* G 5 9.143 -3.623 3.841 46 2H5* G 5 2H5* G 5 9.888 -2.016 3.939 47 H4* G 5 H4* G 5 9.667 -2.754 1.605 48 H3* G 5 H3* G 5 7.784 -0.445 2.361 49 H2* G 5 H2* G 5 7.290 -0.370 -0.022 50 2HO* G 5 2HO* G 5 9.243 -0.636 -0.986 51 H1* G 5 H1* G 5 7.094 -3.131 -0.302 52 H8 G 5 H8 G 5 5.481 -2.419 2.991 53 H1 G 5 H1 G 5 1.824 -0.687 -1.984 54 1H2 G 5 1H2 G 5 4.726 -1.113 -3.837 55 2H2 G 5 2H2 G 5 3.027 -0.695 -3.842 56 1H5* G 6 2H5* G 6 10.465 0.750 -0.930 57 2H5* G 6 1H5* G 6 10.849 2.480 -0.833 58 H4* G 6 H4* G 6 9.854 1.824 -3.019 59 H3* G 6 H3* G 6 8.162 3.718 -1.287 60 H2* G 6 H2* G 6 6.700 3.850 -3.229 61 2HO* G 6 2HO* G 6 7.413 3.429 -5.210 62 H1* G 6 H1* G 6 6.763 1.128 -3.767 63 H8 G 6 H8 G 6 6.657 1.454 -0.013 64 H1 G 6 H1 G 6 0.996 2.542 -2.826 65 1H2 G 6 1H2 G 6 2.843 2.628 -5.762 66 2H2 G 6 2H2 G 6 1.269 2.751 -5.011 67 1H5* C 7 1H5* C 7 8.576 5.051 -5.229 68 2H5* C 7 2H5* C 7 8.619 6.815 -5.427 69 H4* C 7 H4* C 7 6.753 5.722 -6.674 70 H3* C 7 H3* C 7 6.011 7.691 -4.442 71 H2* C 7 H2* C 7 3.685 7.331 -5.102 72 2HO* C 7 2HO* C 7 4.668 6.999 -7.450 73 H1* C 7 H1* C 7 3.849 4.606 -5.171 74 1H4 C 7 1H4 C 7 2.503 5.686 0.929 75 2H4 C 7 2H4 C 7 4.179 6.032 1.293 76 H5 C 7 H5 C 7 5.924 6.064 -0.447 77 H6 C 7 H6 C 7 6.338 5.863 -2.841 78 1H5* +U 8 1H5* +U 8 3.880 8.461 -7.719 79 2H5* +U 8 2H5* +U 8 3.391 10.122 -8.106 80 H4* +U 8 H4* +U 8 1.507 8.513 -7.531 81 H3* +U 8 H3* +U 8 1.874 11.112 -5.952 82 H2* +U 8 H2* +U 8 -0.078 10.487 -4.658 83 H1* +U 8 H1* +U 8 0.622 7.860 -4.282 84 H3 +U 8 H3 +U 8 1.318 10.179 -0.377 85 H5 +U 8 H5 +U 8 4.916 10.479 -2.548 86 H6 +U 8 H6 +U 8 3.752 9.527 -4.460 87 1H5* G 9 2H5* G 9 -2.151 11.158 -6.204 88 2H5* G 9 1H5* G 9 -2.400 11.729 -7.866 89 H4* G 9 H4* G 9 -4.234 12.357 -6.274 90 H3* G 9 H3* G 9 -3.260 14.055 -8.268 91 H2* G 9 H2* G 9 -1.731 15.214 -6.716 92 2HO* G 9 2HO* G 9 -4.281 16.513 -6.736 93 H1* G 9 H1* G 9 -4.119 15.182 -4.789 94 H8 G 9 H8 G 9 -0.243 15.384 -5.134 95 H1 G 9 H1 G 9 -2.656 17.300 0.491 96 1H2 G 9 1H2 G 9 -5.676 16.170 -0.797 97 2H2 G 9 2H2 G 9 -4.835 16.901 0.549 98 1H5* U 10 2H5* U 10 -8.494 12.760 -6.529 99 2H5* U 10 1H5* U 10 -7.473 13.602 -5.345 100 H4* U 10 H4* U 10 -8.675 11.621 -4.402 101 H3* U 10 H3* U 10 -5.610 11.547 -4.451 102 H2* U 10 H2* U 10 -5.752 9.418 -3.343 103 2HO* U 10 2HO* U 10 -7.584 8.780 -2.240 104 H1* U 10 H1* U 10 -8.015 8.482 -4.717 105 H3 U 10 H3 U 10 -5.181 5.614 -6.652 106 H5 U 10 H5 U 10 -3.390 9.341 -7.457 107 H6 U 10 H6 U 10 -5.162 10.387 -6.160 108 1H5* U 11 2H5* U 11 -4.922 10.645 -0.925 109 2H5* U 11 1H5* U 11 -5.798 11.939 -0.086 110 H4* U 11 H4* U 11 -3.917 11.052 1.255 111 H3* U 11 H3* U 11 -4.431 13.763 1.085 112 H2* U 11 H2* U 11 -2.892 14.088 -0.817 113 2HO* U 11 2HO* U 11 -0.844 14.794 0.466 114 H1* U 11 H1* U 11 -0.916 12.393 0.787 115 H3 U 11 H3 U 11 2.301 13.092 -2.250 116 H5 U 11 H5 U 11 -1.109 12.447 -4.634 117 H6 U 11 H6 U 11 -2.419 12.312 -2.598 118 1H5* C 12 1H5* C 12 -5.283 12.065 2.641 119 2H5* C 12 2H5* C 12 -6.255 11.968 4.122 120 H4* C 12 H4* C 12 -5.695 9.732 3.312 121 H3* C 12 H3* C 12 -5.370 10.351 5.985 122 H2* C 12 H2* C 12 -3.010 11.072 5.538 123 2HO* C 12 2HO* C 12 -2.863 8.336 6.359 124 H1* C 12 H1* C 12 -2.903 8.365 4.138 125 1H4 C 12 1H4 C 12 2.775 11.221 2.351 126 2H4 C 12 2H4 C 12 3.208 9.848 3.345 127 H5 C 12 H5 C 12 0.445 11.957 2.078 128 H6 C 12 H6 C 12 -1.872 11.475 2.652 129 1H5* G 13 2H5* G 13 -7.395 9.067 2.711 130 2H5* G 13 1H5* G 13 -7.968 7.487 2.144 131 H4* G 13 H4* G 13 -6.819 9.106 0.450 132 H3* G 13 H3* G 13 -5.969 6.162 0.702 133 H2* G 13 H2* G 13 -4.537 6.630 -1.209 134 2HO* G 13 2HO* G 13 -5.855 9.160 -1.384 135 H1* G 13 H1* G 13 -3.710 9.148 -0.283 136 H8 G 13 H8 G 13 -3.428 7.333 2.823 137 H1 G 13 H1 G 13 0.884 5.227 -1.419 138 1H2 G 13 1H2 G 13 -1.136 6.805 -3.754 139 2H2 G 13 2H2 G 13 0.304 5.858 -3.456 140 1H5* C 14 1H5* C 14 -7.330 3.424 -3.213 141 2H5* C 14 2H5* C 14 -5.958 3.625 -2.104 142 H4* C 14 H4* C 14 -6.096 4.580 -4.985 143 H3* C 14 H3* C 14 -4.704 2.196 -3.678 144 H2* C 14 H2* C 14 -2.791 2.594 -5.146 145 2HO* C 14 2HO* C 14 -4.099 3.230 -6.983 146 H1* C 14 H1* C 14 -2.531 5.204 -4.545 147 1H4 C 14 1H4 C 14 0.023 1.954 0.366 148 2H4 C 14 2H4 C 14 -1.356 2.414 1.343 149 H5 C 14 H5 C 14 -3.264 3.660 0.414 150 H6 C 14 H6 C 14 -4.228 4.572 -1.631 151 1H5* C 15 2H5* C 15 -4.066 1.502 -7.763 152 2H5* C 15 1H5* C 15 -4.309 -0.210 -8.161 153 H4* C 15 H4* C 15 -1.997 0.573 -8.630 154 H3* C 15 H3* C 15 -2.290 -1.540 -6.419 155 H2* C 15 H2* C 15 0.165 -1.583 -6.431 156 2HO* C 15 2HO* C 15 0.073 -1.123 -8.865 157 H1* C 15 H1* C 15 0.411 1.126 -6.245 158 1H4 C 15 1H4 C 15 -2.040 -0.726 -0.367 159 2H4 C 15 2H4 C 15 -0.297 -0.809 -0.228 160 H5 C 15 H5 C 15 -3.166 -0.161 -2.484 161 H6 C 15 H6 C 15 -2.813 0.345 -4.844 162 1H5* A 16 2H5* A 16 0.758 -2.716 -8.963 163 2H5* A 16 1H5* A 16 0.755 -4.462 -9.281 164 H4* A 16 H4* A 16 2.893 -3.663 -8.301 165 H3* A 16 H3* A 16 1.251 -5.550 -6.512 166 H2* A 16 H2* A 16 3.244 -5.539 -5.091 167 2HO* A 16 2HO* A 16 4.688 -5.516 -6.998 168 H1* A 16 H1* A 16 3.543 -2.801 -5.177 169 H8 A 16 H8 A 16 -0.158 -3.131 -5.193 170 1H6 A 16 1H6 A 16 0.163 -4.286 0.885 171 2H6 A 16 2H6 A 16 -0.917 -4.043 -0.470 172 H2 A 16 H2 A 16 4.284 -4.619 -0.796 173 1H5* G 17 2H5* G 17 5.256 -7.320 -6.994 174 2H5* G 17 1H5* G 17 5.033 -9.057 -7.282 175 H4* G 17 H4* G 17 6.591 -8.634 -5.418 176 H3* G 17 H3* G 17 3.908 -9.890 -4.604 177 H2* G 17 H2* G 17 4.914 -10.086 -2.382 178 2HO* G 17 2HO* G 17 7.050 -10.610 -3.326 179 H1* G 17 H1* G 17 5.855 -7.507 -2.335 180 H8 G 17 H8 G 17 2.684 -7.181 -4.290 181 H1 G 17 H1 G 17 1.663 -7.986 1.985 182 1H2 G 17 1H2 G 17 5.009 -8.898 2.080 183 2H2 G 17 2H2 G 17 3.518 -8.682 2.970 184 1H5* C 18 1H5* C 18 6.918 -12.489 -2.995 185 2H5* C 18 2H5* C 18 6.402 -14.179 -3.168 186 H4* C 18 H4* C 18 6.811 -13.559 -0.806 187 H3* C 18 H3* C 18 3.901 -14.197 -1.548 188 H2* C 18 H2* C 18 3.426 -13.960 0.835 189 2HO* C 18 2HO* C 18 5.638 -14.956 1.290 190 H1* C 18 H1* C 18 4.802 -11.605 1.127 191 1H4 C 18 1H4 C 18 -1.057 -9.837 -0.583 192 2H4 C 18 2H4 C 18 -0.622 -9.914 -2.277 193 H5 C 18 H5 C 18 1.567 -10.758 -3.037 194 H6 C 18 H6 C 18 3.699 -11.680 -2.296 195 1H5* C 19 1H5* C 19 4.841 -16.629 1.843 196 2H5* C 19 2H5* C 19 4.105 -18.237 1.680 197 H4* C 19 H4* C 19 3.333 -17.068 3.714 198 H3* C 19 H3* C 19 1.199 -17.415 1.547 199 H2* C 19 H2* C 19 -0.361 -16.614 3.227 200 2HO* C 19 2HO* C 19 1.159 -17.732 4.929 201 H1* C 19 H1* C 19 1.218 -14.470 3.902 202 1H4 C 19 1H4 C 19 -2.299 -12.313 -0.919 203 2H4 C 19 2H4 C 19 -1.211 -13.019 -2.096 204 H5 C 19 H5 C 19 0.718 -14.405 -1.438 205 H6 C 19 H6 C 19 1.891 -15.397 0.457 206 H3T C 19 H3T C 19 0.689 -19.190 2.839 207 1HC CH3 8 1HC CH3 8 -2.570 9.514 -4.986 208 2HC CH3 8 2HC CH3 8 -2.282 7.789 -5.221 209 3HC CH3 8 3HC CH3 8 -1.365 8.680 -4.004 Start of MODEL 12 1 1H5* G 1 2H5* G 1 -7.691 -9.150 1.594 2 2H5* G 1 1H5* G 1 -9.415 -9.474 1.864 3 H4* G 1 H4* G 1 -8.977 -10.021 4.207 4 H3* G 1 H3* G 1 -6.095 -9.219 3.560 5 H2* G 1 H2* G 1 -5.373 -11.007 5.063 6 2HO* G 1 2HO* G 1 -7.273 -10.581 6.505 7 H1* G 1 H1* G 1 -6.893 -12.925 3.921 8 H8 G 1 H8 G 1 -6.610 -10.964 0.871 9 H1 G 1 H1 G 1 -0.880 -13.253 2.602 10 1H2 G 1 1H2 G 1 -0.948 -13.949 4.699 11 2H2 G 1 2H2 G 1 -2.407 -13.849 5.659 12 H5T G 1 H5T G 1 -8.823 -7.229 1.948 13 1H5* G 2 2H5* G 2 -5.997 -9.388 7.790 14 2H5* G 2 1H5* G 2 -5.276 -7.897 8.431 15 H4* G 2 H4* G 2 -4.042 -9.885 9.186 16 H3* G 2 H3* G 2 -2.547 -8.049 7.238 17 H2* G 2 H2* G 2 -0.627 -9.525 7.550 18 2HO* G 2 2HO* G 2 -1.237 -9.823 9.880 19 H1* G 2 H1* G 2 -2.017 -11.837 7.148 20 H8 G 2 H8 G 2 -3.967 -9.595 4.940 21 H1 G 2 H1 G 2 1.850 -10.837 2.555 22 1H2 G 2 1H2 G 2 2.558 -11.990 5.749 23 2H2 G 2 2H2 G 2 3.131 -11.740 4.116 24 1H5* C 3 1H5* C 3 0.369 -8.479 10.220 25 2H5* C 3 2H5* C 3 0.985 -6.864 10.628 26 H4* C 3 H4* C 3 2.794 -8.314 9.828 27 H3* C 3 H3* C 3 2.026 -6.038 7.917 28 H2* C 3 H2* C 3 3.928 -6.770 6.568 29 2HO* C 3 2HO* C 3 5.205 -7.285 8.529 30 H1* C 3 H1* C 3 3.234 -9.414 6.608 31 1H4 C 3 1H4 C 3 -1.353 -6.577 2.755 32 2H4 C 3 2H4 C 3 -0.030 -7.035 1.704 33 H5 C 3 H5 C 3 -1.270 -6.919 5.194 34 H6 C 3 H6 C 3 0.147 -7.630 7.047 35 1H5* U 4 1H5* U 4 6.297 -5.607 8.548 36 2H5* U 4 2H5* U 4 6.695 -3.879 8.621 37 H4* U 4 H4* U 4 7.904 -5.041 6.803 38 H3* U 4 H3* U 4 5.806 -2.992 5.883 39 H2* U 4 H2* U 4 6.715 -3.397 3.643 40 2HO* U 4 2HO* U 4 8.937 -3.637 4.541 41 H1* U 4 H1* U 4 6.602 -6.125 3.868 42 H3 U 4 H3 U 4 2.962 -4.937 1.392 43 H5 U 4 H5 U 4 1.792 -4.251 5.381 44 H6 U 4 H6 U 4 4.085 -4.700 6.051 45 1H5* G 5 1H5* G 5 9.399 -2.059 3.817 46 2H5* G 5 2H5* G 5 9.652 -0.302 3.830 47 H4* G 5 H4* G 5 9.643 -1.225 1.536 48 H3* G 5 H3* G 5 7.244 0.581 2.197 49 H2* G 5 H2* G 5 6.753 0.397 -0.186 50 2HO* G 5 2HO* G 5 8.314 0.051 -1.578 51 H1* G 5 H1* G 5 7.201 -2.337 -0.293 52 H8 G 5 H8 G 5 5.524 -1.919 2.997 53 H1 G 5 H1 G 5 1.494 -1.027 -1.913 54 1H2 G 5 1H2 G 5 4.383 -0.930 -3.832 55 2H2 G 5 2H2 G 5 2.639 -0.794 -3.793 56 1H5* G 6 2H5* G 6 9.329 1.678 -1.304 57 2H5* G 6 1H5* G 6 9.411 3.425 -1.615 58 H4* G 6 H4* G 6 8.445 2.113 -3.510 59 H3* G 6 H3* G 6 6.588 4.140 -2.137 60 H2* G 6 H2* G 6 5.010 3.594 -3.927 61 2HO* G 6 2HO* G 6 6.750 3.412 -5.538 62 H1* G 6 H1* G 6 5.295 0.883 -3.658 63 H8 G 6 H8 G 6 5.740 1.987 -0.133 64 H1 G 6 H1 G 6 -0.338 2.527 -2.102 65 1H2 G 6 1H2 G 6 -0.431 2.383 -4.309 66 2H2 G 6 2H2 G 6 0.997 2.083 -5.274 67 1H5* C 7 1H5* C 7 6.587 5.113 -6.402 68 2H5* C 7 2H5* C 7 6.564 6.879 -6.585 69 H4* C 7 H4* C 7 4.654 5.773 -7.722 70 H3* C 7 H3* C 7 3.979 7.611 -5.360 71 H2* C 7 H2* C 7 1.635 7.191 -5.908 72 2HO* C 7 2HO* C 7 2.340 7.090 -8.298 73 H1* C 7 H1* C 7 1.904 4.480 -6.073 74 1H4 C 7 1H4 C 7 2.580 5.746 0.390 75 2H4 C 7 2H4 C 7 0.862 5.593 0.091 76 H5 C 7 H5 C 7 4.237 5.752 -1.438 77 H6 C 7 H6 C 7 4.518 5.581 -3.855 78 1H5* +U 8 1H5* +U 8 1.137 10.271 -8.595 79 2H5* +U 8 2H5* +U 8 1.104 8.512 -8.350 80 H4* +U 8 H4* +U 8 -1.142 9.500 -8.114 81 H3* +U 8 H3* +U 8 0.164 11.161 -5.891 82 H2* +U 8 H2* +U 8 -1.969 11.030 -4.740 83 H1* +U 8 H1* +U 8 -2.342 8.333 -5.177 84 H3 +U 8 H3 +U 8 -1.108 8.680 -0.814 85 H5 +U 8 H5 +U 8 2.511 8.984 -2.956 86 H6 +U 8 H6 +U 8 1.204 9.070 -5.003 87 1H5* G 9 2H5* G 9 -2.183 13.469 -5.218 88 2H5* G 9 1H5* G 9 -2.119 14.900 -6.265 89 H4* G 9 H4* G 9 -2.298 15.571 -3.921 90 H3* G 9 H3* G 9 0.382 16.165 -5.267 91 H2* G 9 H2* G 9 1.149 17.112 -3.179 92 2HO* G 9 2HO* G 9 -1.281 17.902 -2.958 93 H1* G 9 H1* G 9 0.099 15.177 -1.515 94 H8 G 9 H8 G 9 2.193 15.382 -4.785 95 H1 G 9 H1 G 9 4.451 11.420 -0.276 96 1H2 G 9 1H2 G 9 1.487 12.161 1.382 97 2H2 G 9 2H2 G 9 2.999 11.282 1.397 98 1H5* U 10 2H5* U 10 -4.951 18.123 -6.093 99 2H5* U 10 1H5* U 10 -4.141 18.178 -4.515 100 H4* U 10 H4* U 10 -6.412 17.176 -4.414 101 H3* U 10 H3* U 10 -4.164 16.065 -3.103 102 H2* U 10 H2* U 10 -3.930 14.215 -4.667 103 2HO* U 10 2HO* U 10 -5.887 13.560 -2.700 104 H1* U 10 H1* U 10 -6.984 14.124 -4.797 105 H3 U 10 H3 U 10 -7.070 10.784 -7.775 106 H5 U 10 H5 U 10 -3.502 12.785 -8.780 107 H6 U 10 H6 U 10 -3.944 14.328 -6.956 108 1H5* U 11 1H5* U 11 -6.962 13.699 -0.120 109 2H5* U 11 2H5* U 11 -7.077 15.015 1.066 110 H4* U 11 H4* U 11 -6.381 12.955 2.158 111 H3* U 11 H3* U 11 -5.027 15.266 2.717 112 H2* U 11 H2* U 11 -3.427 14.919 0.837 113 2HO* U 11 2HO* U 11 -2.381 13.918 3.306 114 H1* U 11 H1* U 11 -3.122 12.099 1.994 115 H3 U 11 H3 U 11 0.377 11.665 -0.883 116 H5 U 11 H5 U 11 -2.978 12.295 -3.343 117 H6 U 11 H6 U 11 -4.248 12.826 -1.341 118 1H5* C 12 2H5* C 12 -7.635 12.861 3.689 119 2H5* C 12 1H5* C 12 -8.193 11.643 4.852 120 H4* C 12 H4* C 12 -7.789 10.974 2.347 121 H3* C 12 H3* C 12 -7.089 9.360 4.803 122 H2* C 12 H2* C 12 -5.289 8.309 3.712 123 2HO* C 12 2HO* C 12 -7.073 7.962 1.507 124 H1* C 12 H1* C 12 -5.840 9.698 1.082 125 1H4 C 12 1H4 C 12 0.460 8.957 0.804 126 2H4 C 12 2H4 C 12 0.662 9.346 2.498 127 H5 C 12 H5 C 12 -1.238 9.870 3.965 128 H6 C 12 H6 C 12 -3.658 10.127 4.061 129 1H5* G 13 2H5* G 13 -9.694 8.249 1.183 130 2H5* G 13 1H5* G 13 -10.521 6.689 1.004 131 H4* G 13 H4* G 13 -9.406 7.451 -1.088 132 H3* G 13 H3* G 13 -8.203 4.916 0.169 133 H2* G 13 H2* G 13 -6.870 4.811 -1.841 134 2HO* G 13 2HO* G 13 -8.446 5.090 -3.384 135 H1* G 13 H1* G 13 -6.624 7.645 -2.119 136 H8 G 13 H8 G 13 -5.633 6.668 1.368 137 H1 G 13 H1 G 13 -1.096 5.440 -2.989 138 1H2 G 13 1H2 G 13 -1.928 5.644 -5.024 139 2H2 G 13 2H2 G 13 -3.603 6.063 -5.299 140 1H5* C 14 1H5* C 14 -8.705 1.199 -3.243 141 2H5* C 14 2H5* C 14 -7.607 1.864 -2.015 142 H4* C 14 H4* C 14 -7.503 2.480 -4.991 143 H3* C 14 H3* C 14 -5.819 0.596 -3.253 144 H2* C 14 H2* C 14 -3.928 1.214 -4.673 145 2HO* C 14 2HO* C 14 -5.476 1.352 -6.578 146 H1* C 14 H1* C 14 -4.353 3.897 -4.495 147 1H4 C 14 1H4 C 14 -0.953 2.274 0.667 148 2H4 C 14 2H4 C 14 -2.418 2.281 1.625 149 H5 C 14 H5 C 14 -4.635 2.684 0.630 150 H6 C 14 H6 C 14 -5.837 3.004 -1.466 151 1H5* C 15 1H5* C 15 -4.889 -0.152 -7.403 152 2H5* C 15 2H5* C 15 -4.836 -1.898 -7.718 153 H4* C 15 H4* C 15 -2.771 -0.741 -8.452 154 H3* C 15 H3* C 15 -2.470 -2.736 -6.139 155 H2* C 15 H2* C 15 -0.062 -2.307 -6.319 156 2HO* C 15 2HO* C 15 -0.426 -1.987 -8.768 157 H1* C 15 H1* C 15 -0.318 0.397 -6.247 158 1H4 C 15 1H4 C 15 -2.189 -1.522 -0.185 159 2H4 C 15 2H4 C 15 -0.447 -1.359 -0.127 160 H5 C 15 H5 C 15 -3.469 -1.246 -2.266 161 H6 C 15 H6 C 15 -3.296 -0.815 -4.657 162 1H5* A 16 2H5* A 16 0.629 -3.394 -8.733 163 2H5* A 16 1H5* A 16 0.905 -5.119 -9.046 164 H4* A 16 H4* A 16 2.923 -3.995 -8.165 165 H3* A 16 H3* A 16 1.655 -6.052 -6.264 166 H2* A 16 H2* A 16 3.665 -5.698 -4.917 167 2HO* A 16 2HO* A 16 5.052 -5.544 -6.836 168 H1* A 16 H1* A 16 3.561 -2.947 -5.098 169 H8 A 16 H8 A 16 -0.050 -3.807 -4.938 170 1H6 A 16 1H6 A 16 0.673 -4.712 1.146 171 2H6 A 16 2H6 A 16 -0.483 -4.646 -0.166 172 H2 A 16 H2 A 16 4.731 -4.491 -0.701 173 1H5* G 17 2H5* G 17 5.779 -7.492 -7.088 174 2H5* G 17 1H5* G 17 5.712 -9.259 -7.241 175 H4* G 17 H4* G 17 7.334 -8.523 -5.521 176 H3* G 17 H3* G 17 4.878 -10.034 -4.457 177 H2* G 17 H2* G 17 6.042 -9.971 -2.304 178 2HO* G 17 2HO* G 17 8.161 -10.287 -3.409 179 H1* G 17 H1* G 17 6.673 -7.301 -2.472 180 H8 G 17 H8 G 17 3.353 -7.449 -4.179 181 H1 G 17 H1 G 17 2.891 -8.048 2.186 182 1H2 G 17 1H2 G 17 6.321 -8.555 2.061 183 2H2 G 17 2H2 G 17 4.882 -8.469 3.053 184 1H5* C 18 1H5* C 18 8.279 -12.024 -2.845 185 2H5* C 18 2H5* C 18 8.037 -13.782 -2.902 186 H4* C 18 H4* C 18 8.465 -12.975 -0.604 187 H3* C 18 H3* C 18 5.659 -14.100 -1.137 188 H2* C 18 H2* C 18 5.269 -13.800 1.254 189 2HO* C 18 2HO* C 18 7.722 -14.351 1.530 190 H1* C 18 H1* C 18 6.274 -11.249 1.353 191 1H4 C 18 1H4 C 18 0.128 -10.514 -0.101 192 2H4 C 18 2H4 C 18 0.487 -10.619 -1.811 193 H5 C 18 H5 C 18 2.749 -11.117 -2.652 194 H6 C 18 H6 C 18 5.034 -11.653 -1.992 195 1H5* C 19 1H5* C 19 7.069 -16.087 2.312 196 2H5* C 19 2H5* C 19 6.588 -17.797 2.315 197 H4* C 19 H4* C 19 5.687 -16.581 4.266 198 H3* C 19 H3* C 19 3.603 -17.469 2.208 199 H2* C 19 H2* C 19 1.947 -16.738 3.830 200 2HO* C 19 2HO* C 19 4.115 -16.065 5.562 201 H1* C 19 H1* C 19 3.141 -14.308 4.204 202 1H4 C 19 1H4 C 19 0.644 -14.044 -1.935 203 2H4 C 19 2H4 C 19 -0.533 -13.315 -0.863 204 H5 C 19 H5 C 19 2.760 -15.001 -1.104 205 H6 C 19 H6 C 19 4.030 -15.553 0.905 206 H3T C 19 H3T C 19 4.100 -18.444 4.830 207 1HC CH3 8 1HC CH3 8 -4.000 9.678 -4.660 208 2HC CH3 8 2HC CH3 8 -5.103 10.018 -5.996 209 3HC CH3 8 3HC CH3 8 -4.404 11.349 -5.070 Start of MODEL 13 1 1H5* G 1 2H5* G 1 -9.193 -8.228 4.077 2 2H5* G 1 1H5* G 1 -8.413 -9.226 2.833 3 H4* G 1 H4* G 1 -9.365 -10.231 5.539 4 H3* G 1 H3* G 1 -6.587 -9.389 4.570 5 H2* G 1 H2* G 1 -5.680 -11.255 5.864 6 2HO* G 1 2HO* G 1 -7.325 -10.941 7.583 7 H1* G 1 H1* G 1 -7.338 -13.115 4.826 8 H8 G 1 H8 G 1 -7.487 -11.040 1.858 9 H1 G 1 H1 G 1 -1.521 -13.212 2.739 10 1H2 G 1 1H2 G 1 -2.625 -13.985 5.935 11 2H2 G 1 2H2 G 1 -1.295 -13.983 4.799 12 H5T G 1 H5T G 1 -10.385 -10.570 3.021 13 1H5* G 2 2H5* G 2 -5.871 -9.934 8.663 14 2H5* G 2 1H5* G 2 -5.062 -8.500 9.328 15 H4* G 2 H4* G 2 -3.735 -10.545 9.693 16 H3* G 2 H3* G 2 -2.534 -8.494 7.754 17 H2* G 2 H2* G 2 -0.586 -9.969 7.643 18 2HO* G 2 2HO* G 2 -0.885 -10.526 9.992 19 H1* G 2 H1* G 2 -2.022 -12.234 7.175 20 H8 G 2 H8 G 2 -4.290 -9.827 5.537 21 H1 G 2 H1 G 2 1.164 -10.562 2.252 22 1H2 G 2 1H2 G 2 2.673 -11.583 3.510 23 2H2 G 2 2H2 G 2 2.331 -12.054 5.160 24 1H5* C 3 1H5* C 3 0.721 -9.334 10.208 25 2H5* C 3 2H5* C 3 1.491 -7.814 10.706 26 H4* C 3 H4* C 3 3.063 -9.268 9.490 27 H3* C 3 H3* C 3 2.251 -6.699 8.018 28 H2* C 3 H2* C 3 3.918 -7.355 6.351 29 2HO* C 3 2HO* C 3 5.262 -8.306 8.204 30 H1* C 3 H1* C 3 3.011 -9.923 6.129 31 1H4 C 3 1H4 C 3 -1.754 -6.295 3.300 32 2H4 C 3 2H4 C 3 -0.557 -6.589 2.058 33 H5 C 3 H5 C 3 -1.438 -7.036 5.630 34 H6 C 3 H6 C 3 0.119 -8.102 7.175 35 1H5* U 4 2H5* U 4 6.498 -6.861 8.037 36 2H5* U 4 1H5* U 4 7.209 -5.244 8.214 37 H4* U 4 H4* U 4 7.905 -6.381 6.117 38 H3* U 4 H3* U 4 6.171 -3.867 5.760 39 H2* U 4 H2* U 4 6.676 -4.133 3.378 40 2HO* U 4 2HO* U 4 8.912 -4.948 4.010 41 H1* U 4 H1* U 4 6.084 -6.817 3.340 42 H3 U 4 H3 U 4 2.518 -4.674 1.464 43 H5 U 4 H5 U 4 1.860 -4.422 5.617 44 H6 U 4 H6 U 4 4.094 -5.319 5.950 45 1H5* G 5 1H5* G 5 9.421 -3.538 3.106 46 2H5* G 5 2H5* G 5 10.150 -1.929 3.281 47 H4* G 5 H4* G 5 9.578 -2.400 0.936 48 H3* G 5 H3* G 5 7.800 -0.257 2.240 49 H2* G 5 H2* G 5 6.935 0.072 -0.005 50 2HO* G 5 2HO* G 5 8.403 -0.050 -1.523 51 H1* G 5 H1* G 5 6.839 -2.656 -0.626 52 H8 G 5 H8 G 5 5.550 -2.426 2.868 53 H1 G 5 H1 G 5 1.335 -0.271 -1.461 54 1H2 G 5 1H2 G 5 2.333 -0.016 -3.422 55 2H2 G 5 2H2 G 5 4.038 -0.345 -3.637 56 1H5* G 6 2H5* G 6 9.822 1.152 -1.310 57 2H5* G 6 1H5* G 6 10.232 2.878 -1.253 58 H4* G 6 H4* G 6 8.853 2.249 -3.238 59 H3* G 6 H3* G 6 7.555 4.170 -1.220 60 H2* G 6 H2* G 6 5.750 4.339 -2.838 61 2HO* G 6 2HO* G 6 6.171 4.125 -4.905 62 H1* G 6 H1* G 6 5.675 1.622 -3.424 63 H8 G 6 H8 G 6 6.215 1.819 0.285 64 H1 G 6 H1 G 6 0.186 3.120 -1.468 65 1H2 G 6 1H2 G 6 0.084 3.381 -3.668 66 2H2 G 6 2H2 G 6 1.528 3.404 -4.656 67 1H5* C 7 2H5* C 7 7.846 5.233 -5.433 68 2H5* C 7 1H5* C 7 7.953 6.961 -5.828 69 H4* C 7 H4* C 7 6.153 5.717 -7.069 70 H3* C 7 H3* C 7 5.352 8.052 -5.250 71 H2* C 7 H2* C 7 3.059 7.675 -6.013 72 2HO* C 7 2HO* C 7 4.065 6.989 -8.207 73 H1* C 7 H1* C 7 3.075 4.992 -5.566 74 1H4 C 7 1H4 C 7 3.262 7.605 0.525 75 2H4 C 7 2H4 C 7 1.578 7.343 0.133 76 H5 C 7 H5 C 7 5.072 7.114 -1.076 77 H6 C 7 H6 C 7 5.560 6.421 -3.363 78 1H5* +U 8 1H5* +U 8 2.920 10.120 -9.159 79 2H5* +U 8 2H5* +U 8 3.216 8.448 -8.640 80 H4* +U 8 H4* +U 8 0.844 8.885 -8.496 81 H3* +U 8 H3* +U 8 1.635 11.370 -6.887 82 H2* +U 8 H2* +U 8 -0.401 11.045 -5.605 83 H1* +U 8 H1* +U 8 -0.068 8.353 -5.213 84 H3 +U 8 H3 +U 8 1.202 10.120 -1.238 85 H5 +U 8 H5 +U 8 4.497 10.825 -3.766 86 H6 +U 8 H6 +U 8 3.149 10.018 -5.622 87 1H5* G 9 1H5* G 9 -2.407 11.600 -7.493 88 2H5* G 9 2H5* G 9 -2.567 12.354 -9.091 89 H4* G 9 H4* G 9 -4.526 12.708 -7.546 90 H3* G 9 H3* G 9 -3.712 14.584 -9.349 91 H2* G 9 H2* G 9 -1.971 15.497 -7.841 92 2HO* G 9 2HO* G 9 -4.402 16.991 -7.621 93 H1* G 9 H1* G 9 -4.166 15.644 -5.713 94 H8 G 9 H8 G 9 -0.373 15.276 -6.478 95 H1 G 9 H1 G 9 -1.855 16.739 -0.414 96 1H2 G 9 1H2 G 9 -4.053 16.698 -0.148 97 2H2 G 9 2H2 G 9 -5.137 16.346 -1.474 98 1H5* U 10 1H5* U 10 -8.671 12.946 -6.892 99 2H5* U 10 2H5* U 10 -7.833 14.125 -5.863 100 H4* U 10 H4* U 10 -8.605 12.089 -4.641 101 H3* U 10 H3* U 10 -6.136 13.302 -4.172 102 H2* U 10 H2* U 10 -4.932 11.750 -5.665 103 2HO* U 10 2HO* U 10 -5.017 10.720 -2.997 104 H1* U 10 H1* U 10 -6.634 9.571 -4.338 105 H3 U 10 H3 U 10 -4.749 6.189 -6.559 106 H5 U 10 H5 U 10 -4.520 9.331 -9.360 107 H6 U 10 H6 U 10 -5.548 10.782 -7.702 108 1H5* U 11 2H5* U 11 -5.814 10.732 -0.266 109 2H5* U 11 1H5* U 11 -6.441 11.873 0.938 110 H4* U 11 H4* U 11 -4.219 11.111 1.589 111 H3* U 11 H3* U 11 -4.837 13.855 1.502 112 H2* U 11 H2* U 11 -3.699 14.159 -0.660 113 2HO* U 11 2HO* U 11 -1.770 14.482 1.435 114 H1* U 11 H1* U 11 -1.560 12.332 0.551 115 H3 U 11 H3 U 11 1.268 12.985 -2.854 116 H5 U 11 H5 U 11 -2.440 12.560 -4.805 117 H6 U 11 H6 U 11 -3.494 12.441 -2.616 118 1H5* C 12 2H5* C 12 -5.413 11.544 3.094 119 2H5* C 12 1H5* C 12 -5.933 11.323 4.775 120 H4* C 12 H4* C 12 -5.611 9.166 3.601 121 H3* C 12 H3* C 12 -4.780 9.505 6.190 122 H2* C 12 H2* C 12 -2.604 10.459 5.380 123 2HO* C 12 2HO* C 12 -2.225 7.678 5.966 124 H1* C 12 H1* C 12 -2.545 7.888 3.738 125 1H4 C 12 1H4 C 12 3.079 10.104 1.852 126 2H4 C 12 2H4 C 12 2.358 11.594 1.289 127 H5 C 12 H5 C 12 -0.011 12.133 1.680 128 H6 C 12 H6 C 12 -2.102 11.324 2.622 129 1H5* G 13 2H5* G 13 -7.487 8.360 3.406 130 2H5* G 13 1H5* G 13 -8.028 6.785 2.794 131 H4* G 13 H4* G 13 -7.580 8.645 1.069 132 H3* G 13 H3* G 13 -6.167 5.928 0.782 133 H2* G 13 H2* G 13 -5.419 6.815 -1.373 134 2HO* G 13 2HO* G 13 -6.392 8.511 -2.315 135 H1* G 13 H1* G 13 -4.667 9.270 -0.322 136 H8 G 13 H8 G 13 -3.595 7.249 2.465 137 H1 G 13 H1 G 13 -0.124 5.934 -2.754 138 1H2 G 13 1H2 G 13 -2.673 7.569 -4.446 139 2H2 G 13 2H2 G 13 -1.134 6.744 -4.548 140 1H5* C 14 2H5* C 14 -7.646 6.045 -3.017 141 2H5* C 14 1H5* C 14 -8.412 4.479 -3.354 142 H4* C 14 H4* C 14 -6.521 4.908 -4.874 143 H3* C 14 H3* C 14 -6.060 2.646 -2.848 144 H2* C 14 H2* C 14 -3.984 2.243 -4.056 145 2HO* C 14 2HO* C 14 -3.896 2.689 -6.121 146 H1* C 14 H1* C 14 -3.268 4.905 -4.208 147 1H4 C 14 1H4 C 14 -0.546 2.744 1.103 148 2H4 C 14 2H4 C 14 -1.959 3.183 2.038 149 H5 C 14 H5 C 14 -4.028 4.019 0.987 150 H6 C 14 H6 C 14 -5.082 4.578 -1.143 151 1H5* C 15 1H5* C 15 -5.101 1.654 -6.949 152 2H5* C 15 2H5* C 15 -5.429 -0.051 -7.322 153 H4* C 15 H4* C 15 -3.089 0.606 -7.830 154 H3* C 15 H3* C 15 -3.418 -1.418 -5.539 155 H2* C 15 H2* C 15 -0.982 -1.589 -5.654 156 2HO* C 15 2HO* C 15 0.070 -1.087 -7.438 157 H1* C 15 H1* C 15 -0.585 1.138 -5.725 158 1H4 C 15 1H4 C 15 -2.274 -0.414 0.507 159 2H4 C 15 2H4 C 15 -0.527 -0.310 0.456 160 H5 C 15 H5 C 15 -3.663 -0.250 -1.521 161 H6 C 15 H6 C 15 -3.619 0.129 -3.929 162 1H5* A 16 1H5* A 16 -0.557 -2.562 -8.366 163 2H5* A 16 2H5* A 16 -0.560 -4.302 -8.719 164 H4* A 16 H4* A 16 1.674 -3.482 -8.034 165 H3* A 16 H3* A 16 0.336 -5.397 -6.035 166 H2* A 16 H2* A 16 2.527 -5.371 -4.938 167 2HO* A 16 2HO* A 16 3.696 -5.322 -6.998 168 H1* A 16 H1* A 16 2.753 -2.629 -5.026 169 H8 A 16 H8 A 16 -0.920 -3.189 -4.538 170 1H6 A 16 1H6 A 16 0.320 -4.216 1.446 171 2H6 A 16 2H6 A 16 -0.950 -4.028 0.257 172 H2 A 16 H2 A 16 4.185 -4.230 -0.782 173 1H5* G 17 1H5* G 17 4.141 -7.234 -7.476 174 2H5* G 17 2H5* G 17 3.903 -8.986 -7.629 175 H4* G 17 H4* G 17 5.860 -8.398 -6.218 176 H3* G 17 H3* G 17 3.535 -9.794 -4.771 177 H2* G 17 H2* G 17 5.060 -9.871 -2.856 178 2HO* G 17 2HO* G 17 6.973 -8.997 -4.787 179 H1* G 17 H1* G 17 5.803 -7.238 -3.061 180 H8 G 17 H8 G 17 2.255 -7.093 -4.186 181 H1 G 17 H1 G 17 2.793 -8.040 2.132 182 1H2 G 17 1H2 G 17 6.106 -8.767 1.408 183 2H2 G 17 2H2 G 17 4.864 -8.633 2.631 184 1H5* C 18 1H5* C 18 7.040 -11.818 -3.655 185 2H5* C 18 2H5* C 18 6.783 -13.574 -3.709 186 H4* C 18 H4* C 18 7.538 -12.830 -1.482 187 H3* C 18 H3* C 18 4.672 -13.909 -1.638 188 H2* C 18 H2* C 18 4.584 -13.618 0.780 189 2HO* C 18 2HO* C 18 7.389 -13.289 0.456 190 H1* C 18 H1* C 18 5.629 -11.088 0.785 191 1H4 C 18 1H4 C 18 -0.468 -10.318 -1.686 192 2H4 C 18 2H4 C 18 -0.612 -10.171 0.053 193 H5 C 18 H5 C 18 1.669 -10.857 -2.787 194 H6 C 18 H6 C 18 4.000 -11.456 -2.401 195 1H5* C 19 1H5* C 19 6.455 -15.898 1.759 196 2H5* C 19 2H5* C 19 6.047 -17.623 1.642 197 H4* C 19 H4* C 19 5.319 -16.682 3.792 198 H3* C 19 H3* C 19 3.039 -17.380 1.873 199 H2* C 19 H2* C 19 1.553 -16.891 3.730 200 2HO* C 19 2HO* C 19 2.509 -16.285 5.772 201 H1* C 19 H1* C 19 2.754 -14.495 4.285 202 1H4 C 19 1H4 C 19 -0.371 -13.484 -1.473 203 2H4 C 19 2H4 C 19 -1.451 -12.953 -0.202 204 H5 C 19 H5 C 19 1.837 -14.469 -0.993 205 H6 C 19 H6 C 19 3.312 -15.253 0.784 206 H3T C 19 H3T C 19 3.992 -18.614 4.268 207 1HC CH3 8 1HC CH3 8 -2.853 8.590 -6.088 208 2HC CH3 8 2HC CH3 8 -3.092 10.338 -6.031 209 3HC CH3 8 3HC CH3 8 -1.934 9.569 -4.943 Start of MODEL 14 1 1H5* G 1 1H5* G 1 -9.766 -7.945 2.763 2 2H5* G 1 2H5* G 1 -8.758 -6.742 3.593 3 H4* G 1 H4* G 1 -9.130 -8.751 4.983 4 H3* G 1 H3* G 1 -6.260 -8.234 4.043 5 H2* G 1 H2* G 1 -5.614 -10.205 5.343 6 2HO* G 1 2HO* G 1 -7.242 -9.717 7.032 7 H1* G 1 H1* G 1 -7.463 -11.830 4.237 8 H8 G 1 H8 G 1 -7.224 -9.583 1.360 9 H1 G 1 H1 G 1 -1.748 -12.810 2.191 10 1H2 G 1 1H2 G 1 -3.053 -13.567 5.316 11 2H2 G 1 2H2 G 1 -1.717 -13.737 4.200 12 H5T G 1 H5T G 1 -6.964 -7.648 2.392 13 1H5* G 2 1H5* G 2 -5.781 -9.144 8.107 14 2H5* G 2 2H5* G 2 -4.876 -7.837 8.897 15 H4* G 2 H4* G 2 -3.824 -10.023 9.298 16 H3* G 2 H3* G 2 -2.232 -8.106 7.508 17 H2* G 2 H2* G 2 -0.470 -9.793 7.548 18 2HO* G 2 2HO* G 2 -0.999 -10.288 9.861 19 H1* G 2 H1* G 2 -2.131 -11.904 7.004 20 H8 G 2 H8 G 2 -3.835 -9.257 5.063 21 H1 G 2 H1 G 2 1.722 -10.999 2.385 22 1H2 G 2 1H2 G 2 2.928 -12.156 3.833 23 2H2 G 2 2H2 G 2 2.339 -12.522 5.439 24 1H5* C 3 1H5* C 3 0.749 -8.884 10.456 25 2H5* C 3 2H5* C 3 1.446 -7.318 10.923 26 H4* C 3 H4* C 3 3.166 -8.795 9.988 27 H3* C 3 H3* C 3 2.425 -6.390 8.234 28 H2* C 3 H2* C 3 4.220 -7.122 6.751 29 2HO* C 3 2HO* C 3 5.551 -7.790 8.651 30 H1* C 3 H1* C 3 3.442 -9.745 6.698 31 1H4 C 3 1H4 C 3 0.083 -6.995 2.060 32 2H4 C 3 2H4 C 3 -1.214 -6.623 3.175 33 H5 C 3 H5 C 3 -1.032 -7.054 5.593 34 H6 C 3 H6 C 3 0.436 -7.893 7.350 35 1H5* U 4 1H5* U 4 6.774 -6.161 8.513 36 2H5* U 4 2H5* U 4 7.162 -4.455 8.816 37 H4* U 4 H4* U 4 8.294 -5.281 6.795 38 H3* U 4 H3* U 4 6.055 -3.245 6.263 39 H2* U 4 H2* U 4 6.833 -3.308 3.947 40 2HO* U 4 2HO* U 4 8.855 -3.785 3.547 41 H1* U 4 H1* U 4 6.914 -6.050 3.819 42 H3 U 4 H3 U 4 3.105 -4.849 1.636 43 H5 U 4 H5 U 4 2.078 -4.630 5.716 44 H6 U 4 H6 U 4 4.415 -5.028 6.249 45 1H5* G 5 2H5* G 5 9.554 -2.173 4.202 46 2H5* G 5 1H5* G 5 9.830 -0.420 4.182 47 H4* G 5 H4* G 5 9.736 -1.398 1.903 48 H3* G 5 H3* G 5 7.413 0.497 2.592 49 H2* G 5 H2* G 5 6.864 0.287 0.225 50 2HO* G 5 2HO* G 5 8.399 -0.085 -1.182 51 H1* G 5 H1* G 5 7.245 -2.462 0.155 52 H8 G 5 H8 G 5 5.601 -1.879 3.454 53 H1 G 5 H1 G 5 1.557 -1.153 -1.472 54 1H2 G 5 1H2 G 5 2.692 -1.044 -3.369 55 2H2 G 5 2H2 G 5 4.438 -1.157 -3.406 56 1H5* G 6 1H5* G 6 9.559 1.490 -0.961 57 2H5* G 6 2H5* G 6 9.619 3.222 -1.343 58 H4* G 6 H4* G 6 8.666 1.794 -3.173 59 H3* G 6 H3* G 6 6.813 3.908 -1.931 60 H2* G 6 H2* G 6 5.254 3.271 -3.710 61 2HO* G 6 2HO* G 6 6.974 2.982 -5.302 62 H1* G 6 H1* G 6 5.508 0.582 -3.265 63 H8 G 6 H8 G 6 5.935 1.914 0.186 64 H1 G 6 H1 G 6 -0.121 2.373 -1.868 65 1H2 G 6 1H2 G 6 1.234 1.694 -4.989 66 2H2 G 6 2H2 G 6 -0.197 2.085 -4.061 67 1H5* C 7 2H5* C 7 6.926 4.656 -6.193 68 2H5* C 7 1H5* C 7 6.787 6.392 -6.536 69 H4* C 7 H4* C 7 4.950 5.015 -7.533 70 H3* C 7 H3* C 7 4.176 7.122 -5.439 71 H2* C 7 H2* C 7 1.861 6.507 -5.913 72 2HO* C 7 2HO* C 7 2.559 6.134 -8.271 73 H1* C 7 H1* C 7 2.273 3.815 -5.723 74 1H4 C 7 1H4 C 7 1.085 5.733 0.219 75 2H4 C 7 2H4 C 7 2.798 5.916 0.527 76 H5 C 7 H5 C 7 4.488 5.669 -1.252 77 H6 C 7 H6 C 7 4.812 5.203 -3.625 78 1H5* +U 8 1H5* +U 8 0.910 7.299 -8.690 79 2H5* +U 8 2H5* +U 8 1.299 8.936 -9.259 80 H4* +U 8 H4* +U 8 -1.097 8.758 -8.901 81 H3* +U 8 H3* +U 8 0.374 10.455 -6.818 82 H2* +U 8 H2* +U 8 -1.789 10.916 -5.822 83 H1* +U 8 H1* +U 8 -2.691 8.321 -5.879 84 H3 +U 8 H3 +U 8 -1.487 8.898 -1.544 85 H5 +U 8 H5 +U 8 2.157 8.246 -3.563 86 H6 +U 8 H6 +U 8 0.932 8.377 -5.657 87 1H5* G 9 1H5* G 9 -2.373 13.059 -7.612 88 2H5* G 9 2H5* G 9 -1.929 14.092 -8.986 89 H4* G 9 H4* G 9 -3.169 15.315 -7.220 90 H3* G 9 H3* G 9 -1.019 16.440 -8.518 91 H2* G 9 H2* G 9 0.610 15.545 -6.881 92 2HO* G 9 2HO* G 9 -0.208 18.181 -6.122 93 H1* G 9 H1* G 9 -1.302 16.638 -4.749 94 H8 G 9 H8 G 9 1.328 13.878 -5.609 95 H1 G 9 H1 G 9 0.530 15.178 0.622 96 1H2 G 9 1H2 G 9 -1.098 16.664 0.872 97 2H2 G 9 2H2 G 9 -1.967 17.320 -0.497 98 1H5* U 10 2H5* U 10 -5.984 18.238 -5.953 99 2H5* U 10 1H5* U 10 -4.435 18.319 -5.090 100 H4* U 10 H4* U 10 -6.250 17.193 -3.799 101 H3* U 10 H3* U 10 -3.607 16.269 -3.866 102 H2* U 10 H2* U 10 -4.075 14.545 -5.549 103 2HO* U 10 2HO* U 10 -4.312 12.589 -4.294 104 H1* U 10 H1* U 10 -6.664 14.022 -3.998 105 H3 U 10 H3 U 10 -8.025 10.739 -6.716 106 H5 U 10 H5 U 10 -5.909 13.259 -9.348 107 H6 U 10 H6 U 10 -5.403 14.691 -7.449 108 1H5* U 11 1H5* U 11 -6.016 14.400 -0.016 109 2H5* U 11 2H5* U 11 -5.869 15.649 1.237 110 H4* U 11 H4* U 11 -5.519 13.433 2.195 111 H3* U 11 H3* U 11 -3.795 15.443 2.858 112 H2* U 11 H2* U 11 -2.369 14.985 0.858 113 2HO* U 11 2HO* U 11 -1.320 13.686 3.185 114 H1* U 11 H1* U 11 -2.426 12.097 1.874 115 H3 U 11 H3 U 11 0.861 11.226 -1.129 116 H5 U 11 H5 U 11 -2.395 12.542 -3.457 117 H6 U 11 H6 U 11 -3.513 13.178 -1.393 118 1H5* C 12 2H5* C 12 -6.740 13.425 3.738 119 2H5* C 12 1H5* C 12 -7.456 12.227 4.833 120 H4* C 12 H4* C 12 -7.315 11.744 2.254 121 H3* C 12 H3* C 12 -7.069 9.850 4.528 122 H2* C 12 H2* C 12 -5.158 8.774 3.631 123 2HO* C 12 2HO* C 12 -6.815 8.295 1.358 124 H1* C 12 H1* C 12 -5.643 10.030 0.898 125 1H4 C 12 1H4 C 12 0.830 8.874 1.994 126 2H4 C 12 2H4 C 12 0.514 8.605 0.294 127 H5 C 12 H5 C 12 -0.931 9.526 3.574 128 H6 C 12 H6 C 12 -3.296 10.070 3.794 129 1H5* G 13 1H5* G 13 -9.285 9.112 0.538 130 2H5* G 13 2H5* G 13 -10.317 7.690 0.290 131 H4* G 13 H4* G 13 -8.774 8.159 -1.623 132 H3* G 13 H3* G 13 -8.309 5.519 -0.121 133 H2* G 13 H2* G 13 -6.603 5.079 -1.740 134 2HO* G 13 2HO* G 13 -7.750 5.324 -3.610 135 H1* G 13 H1* G 13 -6.006 7.868 -2.259 136 H8 G 13 H8 G 13 -5.468 6.946 1.354 137 H1 G 13 H1 G 13 -0.610 5.282 -2.479 138 1H2 G 13 1H2 G 13 -2.817 6.019 -5.049 139 2H2 G 13 2H2 G 13 -1.235 5.426 -4.595 140 1H5* C 14 2H5* C 14 -8.692 1.798 -3.285 141 2H5* C 14 1H5* C 14 -7.601 2.505 -2.077 142 H4* C 14 H4* C 14 -7.206 2.673 -5.087 143 H3* C 14 H3* C 14 -5.933 0.817 -2.999 144 H2* C 14 H2* C 14 -3.920 0.935 -4.379 145 2HO* C 14 2HO* C 14 -4.028 1.460 -6.449 146 H1* C 14 H1* C 14 -3.957 3.660 -4.616 147 1H4 C 14 1H4 C 14 -0.809 2.418 0.788 148 2H4 C 14 2H4 C 14 -2.294 2.552 1.704 149 H5 C 14 H5 C 14 -4.474 2.937 0.626 150 H6 C 14 H6 C 14 -5.615 3.146 -1.519 151 1H5* C 15 2H5* C 15 -4.888 -0.155 -6.985 152 2H5* C 15 1H5* C 15 -4.972 -1.899 -7.307 153 H4* C 15 H4* C 15 -2.805 -0.934 -8.000 154 H3* C 15 H3* C 15 -2.693 -2.886 -5.632 155 H2* C 15 H2* C 15 -0.259 -2.667 -5.828 156 2HO* C 15 2HO* C 15 0.652 -1.960 -7.630 157 H1* C 15 H1* C 15 -0.297 0.056 -5.852 158 1H4 C 15 1H4 C 15 -0.391 -1.438 0.329 159 2H4 C 15 2H4 C 15 -2.136 -1.586 0.306 160 H5 C 15 H5 C 15 -3.448 -1.355 -1.762 161 H6 C 15 H6 C 15 -3.311 -1.010 -4.171 162 1H5* A 16 2H5* A 16 0.269 -3.685 -8.361 163 2H5* A 16 1H5* A 16 0.584 -5.412 -8.621 164 H4* A 16 H4* A 16 2.606 -4.186 -7.887 165 H3* A 16 H3* A 16 1.512 -6.211 -5.847 166 H2* A 16 H2* A 16 3.604 -5.750 -4.654 167 2HO* A 16 2HO* A 16 4.850 -5.582 -6.665 168 H1* A 16 H1* A 16 3.350 -3.024 -4.866 169 H8 A 16 H8 A 16 -0.212 -4.059 -4.527 170 1H6 A 16 1H6 A 16 0.837 -4.799 1.531 171 2H6 A 16 2H6 A 16 -0.379 -4.838 0.272 172 H2 A 16 H2 A 16 4.789 -4.416 -0.511 173 1H5* G 17 2H5* G 17 5.648 -7.504 -6.881 174 2H5* G 17 1H5* G 17 5.635 -9.276 -7.008 175 H4* G 17 H4* G 17 7.360 -8.475 -5.432 176 H3* G 17 H3* G 17 5.032 -10.020 -4.156 177 H2* G 17 H2* G 17 6.333 -9.881 -2.093 178 2HO* G 17 2HO* G 17 8.376 -10.174 -3.368 179 H1* G 17 H1* G 17 6.904 -7.201 -2.365 180 H8 G 17 H8 G 17 3.480 -7.394 -3.808 181 H1 G 17 H1 G 17 3.490 -8.021 2.570 182 1H2 G 17 1H2 G 17 6.903 -8.501 2.189 183 2H2 G 17 2H2 G 17 5.544 -8.418 3.285 184 1H5* C 18 2H5* C 18 8.261 -12.452 -2.734 185 2H5* C 18 1H5* C 18 7.776 -14.136 -3.022 186 H4* C 18 H4* C 18 8.165 -13.725 -0.632 187 H3* C 18 H3* C 18 5.239 -14.220 -1.411 188 H2* C 18 H2* C 18 4.757 -14.137 0.980 189 2HO* C 18 2HO* C 18 7.043 -15.168 1.291 190 H1* C 18 H1* C 18 6.183 -11.845 1.442 191 1H4 C 18 1H4 C 18 0.882 -9.774 -1.945 192 2H4 C 18 2H4 C 18 0.407 -9.806 -0.260 193 H5 C 18 H5 C 18 3.055 -10.643 -2.716 194 H6 C 18 H6 C 18 5.148 -11.670 -1.996 195 1H5* C 19 2H5* C 19 5.878 -16.761 1.882 196 2H5* C 19 1H5* C 19 5.231 -18.375 1.523 197 H4* C 19 H4* C 19 4.212 -17.459 3.556 198 H3* C 19 H3* C 19 2.290 -17.520 1.172 199 H2* C 19 H2* C 19 0.585 -16.973 2.809 200 2HO* C 19 2HO* C 19 1.737 -18.369 4.458 201 H1* C 19 H1* C 19 2.115 -14.979 3.965 202 1H4 C 19 1H4 C 19 -1.215 -12.013 -0.555 203 2H4 C 19 2H4 C 19 -0.028 -12.442 -1.770 204 H5 C 19 H5 C 19 1.895 -13.902 -1.274 205 H6 C 19 H6 C 19 2.984 -15.224 0.464 206 H3T C 19 H3T C 19 3.244 -19.515 2.039 207 1HC CH3 8 1HC CH3 8 -3.946 11.743 -6.358 208 2HC CH3 8 2HC CH3 8 -4.984 10.598 -7.212 209 3HC CH3 8 3HC CH3 8 -4.128 10.093 -5.753 Start of MODEL 15 1 1H5* G 1 1H5* G 1 -9.853 -8.094 1.979 2 2H5* G 1 2H5* G 1 -8.983 -6.866 2.920 3 H4* G 1 H4* G 1 -9.266 -9.044 4.121 4 H3* G 1 H3* G 1 -6.405 -8.122 3.502 5 H2* G 1 H2* G 1 -5.687 -10.063 4.806 6 2HO* G 1 2HO* G 1 -7.481 -9.801 6.352 7 H1* G 1 H1* G 1 -7.331 -11.827 3.527 8 H8 G 1 H8 G 1 -6.711 -9.571 0.692 9 H1 G 1 H1 G 1 -1.422 -12.812 2.303 10 1H2 G 1 1H2 G 1 -3.152 -13.530 5.224 11 2H2 G 1 2H2 G 1 -1.685 -13.740 4.294 12 H5T G 1 H5T G 1 -7.987 -8.475 0.807 13 1H5* G 2 2H5* G 2 -6.323 -9.192 7.707 14 2H5* G 2 1H5* G 2 -5.574 -7.824 8.554 15 H4* G 2 H4* G 2 -4.427 -9.947 9.063 16 H3* G 2 H3* G 2 -2.800 -7.939 7.406 17 H2* G 2 H2* G 2 -0.950 -9.507 7.643 18 2HO* G 2 2HO* G 2 -0.896 -10.952 9.232 19 H1* G 2 H1* G 2 -2.437 -11.742 7.026 20 H8 G 2 H8 G 2 -3.941 -9.090 4.858 21 H1 G 2 H1 G 2 1.792 -11.052 2.763 22 1H2 G 2 1H2 G 2 2.064 -12.542 5.880 23 2H2 G 2 2H2 G 2 2.781 -12.285 4.306 24 1H5* C 3 1H5* C 3 0.031 -9.028 10.142 25 2H5* C 3 2H5* C 3 0.854 -7.562 10.716 26 H4* C 3 H4* C 3 2.420 -9.072 9.567 27 H3* C 3 H3* C 3 1.816 -6.442 8.108 28 H2* C 3 H2* C 3 3.492 -7.147 6.478 29 2HO* C 3 2HO* C 3 4.829 -8.127 8.229 30 H1* C 3 H1* C 3 2.490 -9.670 6.174 31 1H4 C 3 1H4 C 3 -0.853 -6.204 2.036 32 2H4 C 3 2H4 C 3 -2.014 -5.773 3.272 33 H5 C 3 H5 C 3 -1.725 -6.417 5.631 34 H6 C 3 H6 C 3 -0.255 -7.560 7.208 35 1H5* U 4 2H5* U 4 6.244 -6.659 8.265 36 2H5* U 4 1H5* U 4 6.778 -5.012 8.658 37 H4* U 4 H4* U 4 7.800 -5.825 6.567 38 H3* U 4 H3* U 4 5.754 -3.562 6.177 39 H2* U 4 H2* U 4 6.550 -3.558 3.866 40 2HO* U 4 2HO* U 4 8.473 -4.340 3.348 41 H1* U 4 H1* U 4 6.438 -6.304 3.601 42 H3 U 4 H3 U 4 2.847 -4.768 1.289 43 H5 U 4 H5 U 4 1.660 -4.498 5.323 44 H6 U 4 H6 U 4 3.929 -5.106 5.953 45 1H5* G 5 2H5* G 5 9.363 -2.830 4.099 46 2H5* G 5 1H5* G 5 9.820 -1.116 4.165 47 H4* G 5 H4* G 5 9.674 -1.959 1.843 48 H3* G 5 H3* G 5 7.508 0.095 2.585 49 H2* G 5 H2* G 5 7.002 0.052 0.201 50 2HO* G 5 2HO* G 5 8.545 -0.353 -1.185 51 H1* G 5 H1* G 5 7.167 -2.715 -0.008 52 H8 G 5 H8 G 5 5.488 -2.013 3.279 53 H1 G 5 H1 G 5 1.615 -1.134 -1.758 54 1H2 G 5 1H2 G 5 2.800 -1.131 -3.626 55 2H2 G 5 2H2 G 5 4.537 -1.335 -3.617 56 1H5* G 6 1H5* G 6 9.938 0.998 -0.849 57 2H5* G 6 2H5* G 6 10.167 2.726 -1.183 58 H4* G 6 H4* G 6 9.232 1.420 -3.111 59 H3* G 6 H3* G 6 7.482 3.660 -1.944 60 H2* G 6 H2* G 6 5.991 3.193 -3.828 61 2HO* G 6 2HO* G 6 7.909 2.772 -5.247 62 H1* G 6 H1* G 6 6.026 0.469 -3.474 63 H8 G 6 H8 G 6 6.265 1.757 0.034 64 H1 G 6 H1 G 6 0.410 2.453 -2.479 65 1H2 G 6 1H2 G 6 0.485 2.142 -4.667 66 2H2 G 6 2H2 G 6 1.970 1.715 -5.487 67 1H5* C 7 1H5* C 7 7.626 4.357 -6.078 68 2H5* C 7 2H5* C 7 7.676 6.092 -6.450 69 H4* C 7 H4* C 7 5.661 4.943 -7.366 70 H3* C 7 H3* C 7 5.209 7.118 -5.251 71 H2* C 7 H2* C 7 2.823 6.766 -5.607 72 2HO* C 7 2HO* C 7 3.386 6.340 -8.003 73 H1* C 7 H1* C 7 2.937 4.031 -5.489 74 1H4 C 7 1H4 C 7 2.140 5.809 0.549 75 2H4 C 7 2H4 C 7 3.862 6.049 0.757 76 H5 C 7 H5 C 7 5.460 5.795 -1.106 77 H6 C 7 H6 C 7 5.661 5.333 -3.494 78 1H5* +U 8 1H5* +U 8 2.212 9.585 -8.288 79 2H5* +U 8 2H5* +U 8 2.328 7.865 -7.861 80 H4* +U 8 H4* +U 8 0.138 8.745 -7.229 81 H3* +U 8 H3* +U 8 1.742 10.845 -5.682 82 H2* +U 8 H2* +U 8 0.026 10.769 -3.977 83 H1* +U 8 H1* +U 8 -0.237 8.022 -3.917 84 H3 +U 8 H3 +U 8 2.135 8.527 -0.143 85 H5 +U 8 H5 +U 8 4.872 9.644 -3.140 86 H6 +U 8 H6 +U 8 3.082 9.401 -4.764 87 1H5* G 9 1H5* G 9 -2.576 12.210 -5.578 88 2H5* G 9 2H5* G 9 -2.381 12.509 -7.316 89 H4* G 9 H4* G 9 -4.283 13.759 -6.265 90 H3* G 9 H3* G 9 -2.774 14.836 -8.258 91 H2* G 9 H2* G 9 -0.997 15.603 -6.714 92 2HO* G 9 2HO* G 9 -2.877 17.699 -7.217 93 H1* G 9 H1* G 9 -3.226 16.875 -5.051 94 H8 G 9 H8 G 9 0.397 15.593 -5.235 95 H1 G 9 H1 G 9 -1.335 17.994 0.454 96 1H2 G 9 1H2 G 9 -3.518 18.396 0.460 97 2H2 G 9 2H2 G 9 -4.518 18.077 -0.939 98 1H5* U 10 1H5* U 10 -8.209 15.118 -6.321 99 2H5* U 10 2H5* U 10 -7.160 16.327 -5.555 100 H4* U 10 H4* U 10 -8.474 14.954 -3.935 101 H3* U 10 H3* U 10 -5.716 15.589 -3.612 102 H2* U 10 H2* U 10 -4.958 13.322 -4.053 103 2HO* U 10 2HO* U 10 -5.291 12.253 -1.769 104 H1* U 10 H1* U 10 -7.505 12.364 -2.644 105 H3 U 10 H3 U 10 -6.915 8.000 -3.472 106 H5 U 10 H5 U 10 -4.567 9.809 -6.468 107 H6 U 10 H6 U 10 -5.265 11.971 -5.607 108 1H5* U 11 2H5* U 11 -6.524 13.893 0.465 109 2H5* U 11 1H5* U 11 -6.651 15.267 1.583 110 H4* U 11 H4* U 11 -5.225 13.453 2.464 111 H3* U 11 H3* U 11 -4.493 16.113 2.706 112 H2* U 11 H2* U 11 -3.164 16.019 0.605 113 2HO* U 11 2HO* U 11 -1.451 15.409 2.819 114 H1* U 11 H1* U 11 -2.078 13.419 1.817 115 H3 U 11 H3 U 11 1.160 13.427 -1.347 116 H5 U 11 H5 U 11 -2.440 13.441 -3.534 117 H6 U 11 H6 U 11 -3.618 13.839 -1.447 118 1H5* C 12 1H5* C 12 -6.788 13.619 4.132 119 2H5* C 12 2H5* C 12 -6.794 12.318 5.339 120 H4* C 12 H4* C 12 -7.749 11.849 2.966 121 H3* C 12 H3* C 12 -6.484 10.007 4.759 122 H2* C 12 H2* C 12 -4.464 9.855 3.421 123 2HO* C 12 2HO* C 12 -6.130 8.245 1.778 124 H1* C 12 H1* C 12 -6.260 10.214 0.960 125 1H4 C 12 1H4 C 12 -0.756 10.578 -2.153 126 2H4 C 12 2H4 C 12 0.154 10.920 -0.699 127 H5 C 12 H5 C 12 -0.914 11.076 1.515 128 H6 C 12 H6 C 12 -3.047 11.031 2.694 129 1H5* G 13 2H5* G 13 -8.649 8.675 0.974 130 2H5* G 13 1H5* G 13 -9.269 7.026 0.768 131 H4* G 13 H4* G 13 -7.958 7.909 -1.191 132 H3* G 13 H3* G 13 -6.764 5.450 0.224 133 H2* G 13 H2* G 13 -5.239 5.422 -1.658 134 2HO* G 13 2HO* G 13 -5.847 6.122 -3.588 135 H1* G 13 H1* G 13 -5.084 8.264 -1.850 136 H8 G 13 H8 G 13 -4.345 7.809 1.675 137 H1 G 13 H1 G 13 0.310 5.302 -1.948 138 1H2 G 13 1H2 G 13 -1.991 5.603 -4.528 139 2H2 G 13 2H2 G 13 -0.366 5.163 -4.051 140 1H5* C 14 2H5* C 14 -7.570 4.638 -4.158 141 2H5* C 14 1H5* C 14 -8.190 2.976 -4.234 142 H4* C 14 H4* C 14 -6.339 3.348 -5.830 143 H3* C 14 H3* C 14 -5.708 1.433 -3.511 144 H2* C 14 H2* C 14 -3.607 1.026 -4.686 145 2HO* C 14 2HO* C 14 -3.451 1.345 -6.783 146 H1* C 14 H1* C 14 -3.061 3.680 -5.114 147 1H4 C 14 1H4 C 14 -2.013 2.657 1.353 148 2H4 C 14 2H4 C 14 -0.478 2.418 0.545 149 H5 C 14 H5 C 14 -4.094 3.114 0.114 150 H6 C 14 H6 C 14 -5.060 3.376 -2.110 151 1H5* C 15 2H5* C 15 -4.776 0.114 -7.466 152 2H5* C 15 1H5* C 15 -4.854 -1.639 -7.733 153 H4* C 15 H4* C 15 -2.647 -0.609 -8.329 154 H3* C 15 H3* C 15 -2.651 -2.692 -6.069 155 H2* C 15 H2* C 15 -0.203 -2.495 -6.197 156 2HO* C 15 2HO* C 15 -0.495 -2.070 -8.643 157 H1* C 15 H1* C 15 -0.222 0.231 -6.079 158 1H4 C 15 1H4 C 15 -0.408 -1.502 0.031 159 2H4 C 15 2H4 C 15 -2.147 -1.697 -0.030 160 H5 C 15 H5 C 15 -3.435 -1.353 -2.101 161 H6 C 15 H6 C 15 -3.263 -0.921 -4.494 162 1H5* A 16 2H5* A 16 0.348 -3.567 -8.813 163 2H5* A 16 1H5* A 16 0.591 -5.306 -9.072 164 H4* A 16 H4* A 16 2.635 -4.140 -8.254 165 H3* A 16 H3* A 16 1.416 -6.217 -6.343 166 H2* A 16 H2* A 16 3.437 -5.847 -5.017 167 2HO* A 16 2HO* A 16 4.772 -5.668 -6.997 168 H1* A 16 H1* A 16 3.319 -3.096 -5.198 169 H8 A 16 H8 A 16 -0.284 -4.013 -4.976 170 1H6 A 16 1H6 A 16 0.553 -4.726 1.115 171 2H6 A 16 2H6 A 16 -0.621 -4.779 -0.181 172 H2 A 16 H2 A 16 4.577 -4.529 -0.809 173 1H5* G 17 1H5* G 17 5.628 -7.494 -6.962 174 2H5* G 17 2H5* G 17 5.559 -9.253 -7.191 175 H4* G 17 H4* G 17 7.108 -8.651 -5.381 176 H3* G 17 H3* G 17 4.549 -10.085 -4.477 177 H2* G 17 H2* G 17 5.564 -10.095 -2.251 178 2HO* G 17 2HO* G 17 7.738 -10.477 -3.103 179 H1* G 17 H1* G 17 6.225 -7.447 -2.289 180 H8 G 17 H8 G 17 3.117 -7.670 -4.413 181 H1 G 17 H1 G 17 1.914 -7.934 1.877 182 1H2 G 17 1H2 G 17 5.350 -8.322 2.179 183 2H2 G 17 2H2 G 17 3.797 -8.322 2.984 184 1H5* C 18 2H5* C 18 7.832 -12.568 -2.973 185 2H5* C 18 1H5* C 18 7.377 -14.276 -3.145 186 H4* C 18 H4* C 18 7.881 -13.666 -0.798 187 H3* C 18 H3* C 18 4.974 -14.439 -1.407 188 H2* C 18 H2* C 18 4.593 -14.239 0.997 189 2HO* C 18 2HO* C 18 6.935 -15.089 1.285 190 H1* C 18 H1* C 18 5.854 -11.821 1.250 191 1H4 C 18 1H4 C 18 0.250 -10.347 -1.946 192 2H4 C 18 2H4 C 18 -0.165 -10.405 -0.247 193 H5 C 18 H5 C 18 2.452 -11.066 -2.788 194 H6 C 18 H6 C 18 4.654 -11.879 -2.130 195 1H5* C 19 1H5* C 19 6.101 -16.719 1.975 196 2H5* C 19 2H5* C 19 5.475 -18.377 1.854 197 H4* C 19 H4* C 19 4.644 -17.243 3.876 198 H3* C 19 H3* C 19 2.516 -17.723 1.728 199 H2* C 19 H2* C 19 0.922 -16.987 3.407 200 2HO* C 19 2HO* C 19 2.299 -18.029 5.149 201 H1* C 19 H1* C 19 2.377 -14.749 4.038 202 1H4 C 19 1H4 C 19 -0.122 -13.582 -1.999 203 2H4 C 19 2H4 C 19 -1.170 -12.795 -0.839 204 H5 C 19 H5 C 19 1.887 -14.838 -1.307 205 H6 C 19 H6 C 19 3.096 -15.735 0.612 206 H3T C 19 H3T C 19 3.624 -19.521 2.808 207 1HC CH3 8 1HC CH3 8 -1.785 9.328 -3.164 208 2HC CH3 8 2HC CH3 8 -3.227 9.410 -4.176 209 3HC CH3 8 3HC CH3 8 -2.435 10.897 -3.650 Start of MODEL 16 1 1H5* G 1 2H5* G 1 -7.806 -7.148 1.924 2 2H5* G 1 1H5* G 1 -9.550 -6.943 2.184 3 H4* G 1 H4* G 1 -9.425 -8.090 4.316 4 H3* G 1 H3* G 1 -6.404 -7.966 3.911 5 H2* G 1 H2* G 1 -6.219 -10.197 4.868 6 2HO* G 1 2HO* G 1 -8.007 -9.687 6.419 7 H1* G 1 H1* G 1 -8.109 -11.344 3.326 8 H8 G 1 H8 G 1 -7.374 -8.951 0.754 9 H1 G 1 H1 G 1 -2.173 -12.511 1.916 10 1H2 G 1 1H2 G 1 -2.393 -13.565 3.846 11 2H2 G 1 2H2 G 1 -3.820 -13.381 4.841 12 H5T G 1 H5T G 1 -7.451 -5.819 3.741 13 1H5* G 2 2H5* G 2 -6.434 -8.761 8.006 14 2H5* G 2 1H5* G 2 -5.390 -7.639 8.902 15 H4* G 2 H4* G 2 -4.595 -9.965 9.085 16 H3* G 2 H3* G 2 -2.786 -8.070 7.487 17 H2* G 2 H2* G 2 -1.221 -9.938 7.370 18 2HO* G 2 2HO* G 2 -1.884 -10.581 9.635 19 H1* G 2 H1* G 2 -3.104 -11.787 6.620 20 H8 G 2 H8 G 2 -4.522 -8.869 4.894 21 H1 G 2 H1 G 2 1.010 -10.713 2.233 22 1H2 G 2 1H2 G 2 2.081 -12.089 3.596 23 2H2 G 2 2H2 G 2 1.412 -12.560 5.143 24 1H5* C 3 1H5* C 3 0.157 -9.280 10.272 25 2H5* C 3 2H5* C 3 0.928 -7.797 10.872 26 H4* C 3 H4* C 3 2.559 -9.240 9.737 27 H3* C 3 H3* C 3 1.881 -6.644 8.246 28 H2* C 3 H2* C 3 3.639 -7.299 6.679 29 2HO* C 3 2HO* C 3 4.880 -8.257 8.583 30 H1* C 3 H1* C 3 2.741 -9.872 6.388 31 1H4 C 3 1H4 C 3 -1.747 -6.166 3.220 32 2H4 C 3 2H4 C 3 -0.482 -6.511 2.061 33 H5 C 3 H5 C 3 -1.591 -6.857 5.580 34 H6 C 3 H6 C 3 -0.169 -7.947 7.235 35 1H5* U 4 1H5* U 4 6.178 -6.891 8.199 36 2H5* U 4 2H5* U 4 6.777 -5.302 8.715 37 H4* U 4 H4* U 4 7.756 -5.931 6.563 38 H3* U 4 H3* U 4 5.683 -3.671 6.336 39 H2* U 4 H2* U 4 6.473 -3.504 4.029 40 2HO* U 4 2HO* U 4 8.532 -3.913 3.761 41 H1* U 4 H1* U 4 6.391 -6.230 3.588 42 H3 U 4 H3 U 4 2.780 -4.590 1.377 43 H5 U 4 H5 U 4 1.595 -4.585 5.418 44 H6 U 4 H6 U 4 3.866 -5.214 6.008 45 1H5* G 5 2H5* G 5 9.449 -2.483 4.656 46 2H5* G 5 1H5* G 5 9.735 -0.736 4.783 47 H4* G 5 H4* G 5 9.757 -1.595 2.433 48 H3* G 5 H3* G 5 7.493 0.379 3.104 49 H2* G 5 H2* G 5 7.095 0.342 0.699 50 2HO* G 5 2HO* G 5 8.687 -0.048 -0.646 51 H1* G 5 H1* G 5 7.394 -2.419 0.473 52 H8 G 5 H8 G 5 5.463 -1.900 3.644 53 H1 G 5 H1 G 5 1.937 -0.885 -1.617 54 1H2 G 5 1H2 G 5 3.250 -0.762 -3.393 55 2H2 G 5 2H2 G 5 4.984 -0.963 -3.273 56 1H5* G 6 1H5* G 6 9.928 1.486 -0.248 57 2H5* G 6 2H5* G 6 10.057 3.235 -0.527 58 H4* G 6 H4* G 6 9.170 1.934 -2.486 59 H3* G 6 H3* G 6 7.328 4.051 -1.235 60 H2* G 6 H2* G 6 5.822 3.551 -3.100 61 2HO* G 6 2HO* G 6 7.527 3.282 -4.669 62 H1* G 6 H1* G 6 5.951 0.842 -2.773 63 H8 G 6 H8 G 6 6.343 2.082 0.738 64 H1 G 6 H1 G 6 0.339 2.659 -1.439 65 1H2 G 6 1H2 G 6 1.752 1.992 -4.538 66 2H2 G 6 2H2 G 6 0.310 2.414 -3.641 67 1H5* C 7 2H5* C 7 7.712 4.916 -5.556 68 2H5* C 7 1H5* C 7 7.647 6.671 -5.813 69 H4* C 7 H4* C 7 5.876 5.395 -7.044 70 H3* C 7 H3* C 7 4.971 7.430 -4.932 71 H2* C 7 H2* C 7 2.690 6.904 -5.634 72 2HO* C 7 2HO* C 7 3.469 6.653 -7.927 73 H1* C 7 H1* C 7 3.006 4.202 -5.505 74 1H4 C 7 1H4 C 7 3.161 6.097 0.836 75 2H4 C 7 2H4 C 7 1.473 5.869 0.429 76 H5 C 7 H5 C 7 4.953 5.924 -0.844 77 H6 C 7 H6 C 7 5.425 5.533 -3.204 78 1H5* +U 8 1H5* +U 8 2.598 9.741 -9.004 79 2H5* +U 8 2H5* +U 8 2.514 7.988 -8.736 80 H4* +U 8 H4* +U 8 0.275 8.900 -9.098 81 H3* +U 8 H3* +U 8 0.956 10.767 -6.763 82 H2* +U 8 H2* +U 8 -1.396 10.627 -6.142 83 H1* +U 8 H1* +U 8 -1.556 7.902 -6.336 84 H3 +U 8 H3 +U 8 -1.130 8.697 -1.874 85 H5 +U 8 H5 +U 8 2.807 8.853 -3.373 86 H6 +U 8 H6 +U 8 1.877 8.765 -5.615 87 1H5* G 9 2H5* G 9 -2.501 12.411 -7.015 88 2H5* G 9 1H5* G 9 -2.286 13.277 -8.549 89 H4* G 9 H4* G 9 -3.851 14.422 -6.985 90 H3* G 9 H3* G 9 -2.126 15.844 -8.525 91 H2* G 9 H2* G 9 -0.227 15.531 -6.966 92 2HO* G 9 2HO* G 9 -1.546 18.022 -6.479 93 H1* G 9 H1* G 9 -2.082 16.527 -4.750 94 H8 G 9 H8 G 9 0.860 14.157 -5.712 95 H1 G 9 H1 G 9 0.399 15.689 0.497 96 1H2 G 9 1H2 G 9 -2.506 17.331 -0.478 97 2H2 G 9 2H2 G 9 -1.436 16.892 0.835 98 1H5* U 10 2H5* U 10 -6.933 17.616 -5.748 99 2H5* U 10 1H5* U 10 -5.341 17.730 -4.972 100 H4* U 10 H4* U 10 -7.160 16.968 -3.440 101 H3* U 10 H3* U 10 -4.595 15.900 -3.399 102 H2* U 10 H2* U 10 -5.181 14.011 -4.865 103 2HO* U 10 2HO* U 10 -5.661 13.284 -2.137 104 H1* U 10 H1* U 10 -7.717 13.753 -3.164 105 H3 U 10 H3 U 10 -9.226 10.192 -5.410 106 H5 U 10 H5 U 10 -7.239 12.373 -8.419 107 H6 U 10 H6 U 10 -6.627 14.007 -6.725 108 1H5* U 11 2H5* U 11 -5.948 13.631 0.416 109 2H5* U 11 1H5* U 11 -5.638 14.825 1.693 110 H4* U 11 H4* U 11 -4.777 12.624 2.329 111 H3* U 11 H3* U 11 -3.224 14.835 2.737 112 H2* U 11 H2* U 11 -2.293 14.703 0.424 113 2HO* U 11 2HO* U 11 -0.476 13.347 2.176 114 H1* U 11 H1* U 11 -1.728 11.783 1.158 115 H3 U 11 H3 U 11 0.809 11.570 -2.592 116 H5 U 11 H5 U 11 -3.024 12.638 -3.973 117 H6 U 11 H6 U 11 -3.691 12.935 -1.650 118 1H5* C 12 1H5* C 12 -5.728 12.891 4.293 119 2H5* C 12 2H5* C 12 -6.035 11.625 5.498 120 H4* C 12 H4* C 12 -7.171 11.454 3.173 121 H3* C 12 H3* C 12 -6.596 9.373 4.905 122 H2* C 12 H2* C 12 -4.444 8.784 3.961 123 2HO* C 12 2HO* C 12 -6.039 7.037 3.654 124 H1* C 12 H1* C 12 -5.431 9.229 1.130 125 1H4 C 12 1H4 C 12 0.850 9.161 0.209 126 2H4 C 12 2H4 C 12 1.179 9.651 1.857 127 H5 C 12 H5 C 12 -0.605 10.167 3.456 128 H6 C 12 H6 C 12 -3.017 10.276 3.767 129 1H5* G 13 1H5* G 13 -8.919 8.542 0.954 130 2H5* G 13 2H5* G 13 -9.820 7.030 0.720 131 H4* G 13 H4* G 13 -8.381 7.723 -1.233 132 H3* G 13 H3* G 13 -7.726 5.044 0.123 133 H2* G 13 H2* G 13 -6.046 4.783 -1.566 134 2HO* G 13 2HO* G 13 -7.243 5.077 -3.395 135 H1* G 13 H1* G 13 -5.597 7.620 -1.923 136 H8 G 13 H8 G 13 -4.932 6.657 1.628 137 H1 G 13 H1 G 13 -0.116 5.216 -2.350 138 1H2 G 13 1H2 G 13 -0.799 5.371 -4.448 139 2H2 G 13 2H2 G 13 -2.415 5.904 -4.852 140 1H5* C 14 2H5* C 14 -8.090 1.517 -3.484 141 2H5* C 14 1H5* C 14 -7.051 2.088 -2.162 142 H4* C 14 H4* C 14 -6.624 2.679 -5.114 143 H3* C 14 H3* C 14 -5.275 0.659 -3.240 144 H2* C 14 H2* C 14 -3.238 1.080 -4.516 145 2HO* C 14 2HO* C 14 -3.370 1.720 -6.533 146 H1* C 14 H1* C 14 -3.444 3.803 -4.420 147 1H4 C 14 1H4 C 14 -0.403 2.167 0.933 148 2H4 C 14 2H4 C 14 -1.925 2.049 1.788 149 H5 C 14 H5 C 14 -4.089 2.419 0.671 150 H6 C 14 H6 C 14 -5.169 2.805 -1.480 151 1H5* C 15 2H5* C 15 -4.175 0.196 -7.304 152 2H5* C 15 1H5* C 15 -4.075 -1.496 -7.833 153 H4* C 15 H4* C 15 -2.003 -0.235 -8.330 154 H3* C 15 H3* C 15 -1.766 -2.485 -6.258 155 H2* C 15 H2* C 15 0.637 -2.003 -6.261 156 2HO* C 15 2HO* C 15 0.535 -1.478 -8.628 157 H1* C 15 H1* C 15 0.328 0.667 -5.882 158 1H4 C 15 1H4 C 15 -0.109 -1.677 0.011 159 2H4 C 15 2H4 C 15 -1.823 -1.970 -0.192 160 H5 C 15 H5 C 15 -2.994 -1.496 -2.301 161 H6 C 15 H6 C 15 -2.698 -0.831 -4.626 162 1H5* A 16 2H5* A 16 1.563 -2.985 -8.759 163 2H5* A 16 1H5* A 16 1.732 -4.707 -9.158 164 H4* A 16 H4* A 16 3.761 -3.840 -8.076 165 H3* A 16 H3* A 16 2.149 -5.810 -6.354 166 H2* A 16 H2* A 16 4.048 -5.688 -4.821 167 2HO* A 16 2HO* A 16 5.620 -5.612 -6.593 168 H1* A 16 H1* A 16 4.212 -2.944 -4.888 169 H8 A 16 H8 A 16 0.528 -3.633 -5.187 170 1H6 A 16 1H6 A 16 -0.483 -4.322 -0.476 171 2H6 A 16 2H6 A 16 0.516 -4.482 0.952 172 H2 A 16 H2 A 16 4.760 -4.353 -0.410 173 1H5* G 17 1H5* G 17 6.288 -7.446 -6.682 174 2H5* G 17 2H5* G 17 6.103 -9.194 -6.936 175 H4* G 17 H4* G 17 7.588 -8.684 -5.026 176 H3* G 17 H3* G 17 4.910 -9.989 -4.268 177 H2* G 17 H2* G 17 5.861 -10.126 -2.025 178 2HO* G 17 2HO* G 17 8.021 -10.663 -2.971 179 H1* G 17 H1* G 17 6.870 -7.542 -2.048 180 H8 G 17 H8 G 17 3.599 -7.300 -3.858 181 H1 G 17 H1 G 17 2.918 -7.844 2.493 182 1H2 G 17 1H2 G 17 6.278 -8.698 2.451 183 2H2 G 17 2H2 G 17 4.828 -8.483 3.404 184 1H5* C 18 1H5* C 18 7.813 -12.656 -2.390 185 2H5* C 18 2H5* C 18 7.275 -14.292 -2.821 186 H4* C 18 H4* C 18 7.444 -14.030 -0.385 187 H3* C 18 H3* C 18 4.584 -14.309 -1.464 188 H2* C 18 H2* C 18 3.885 -14.339 0.870 189 2HO* C 18 2HO* C 18 5.978 -15.595 1.353 190 H1* C 18 H1* C 18 5.453 -12.208 1.636 191 1H4 C 18 1H4 C 18 -0.028 -9.537 -0.127 192 2H4 C 18 2H4 C 18 0.486 -9.488 -1.800 193 H5 C 18 H5 C 18 2.585 -10.533 -2.564 194 H6 C 18 H6 C 18 4.555 -11.780 -1.845 195 1H5* C 19 2H5* C 19 4.909 -17.195 1.568 196 2H5* C 19 1H5* C 19 4.108 -18.715 1.119 197 H4* C 19 H4* C 19 3.121 -17.745 3.155 198 H3* C 19 H3* C 19 1.298 -17.589 0.700 199 H2* C 19 H2* C 19 -0.415 -16.892 2.271 200 2HO* C 19 2HO* C 19 0.495 -18.401 3.954 201 H1* C 19 H1* C 19 1.242 -15.060 3.507 202 1H4 C 19 1H4 C 19 -0.414 -12.384 -2.335 203 2H4 C 19 2H4 C 19 -1.512 -11.734 -1.135 204 H5 C 19 H5 C 19 1.293 -14.076 -1.774 205 H6 C 19 H6 C 19 2.171 -15.489 0.012 206 H3T C 19 H3T C 19 2.003 -19.677 1.563 207 1HC CH3 8 1HC CH3 8 -4.135 9.645 -8.092 208 2HC CH3 8 2HC CH3 8 -3.550 10.621 -6.742 209 3HC CH3 8 3HC CH3 8 -3.424 8.861 -6.679 Start of MODEL 17 1 1H5* G 1 2H5* G 1 -9.521 -6.563 3.024 2 2H5* G 1 1H5* G 1 -8.812 -7.668 1.828 3 H4* G 1 H4* G 1 -10.032 -8.504 4.484 4 H3* G 1 H3* G 1 -7.121 -8.062 3.652 5 H2* G 1 H2* G 1 -6.542 -10.021 5.000 6 2HO* G 1 2HO* G 1 -8.250 -9.455 6.611 7 H1* G 1 H1* G 1 -8.364 -11.649 3.866 8 H8 G 1 H8 G 1 -8.109 -9.543 0.923 9 H1 G 1 H1 G 1 -2.527 -12.490 2.022 10 1H2 G 1 1H2 G 1 -3.862 -13.143 5.154 11 2H2 G 1 2H2 G 1 -2.494 -13.301 4.077 12 H5T G 1 H5T G 1 -10.947 -8.737 1.896 13 1H5* G 2 2H5* G 2 -6.739 -8.782 7.743 14 2H5* G 2 1H5* G 2 -5.817 -7.472 8.508 15 H4* G 2 H4* G 2 -4.787 -9.664 8.942 16 H3* G 2 H3* G 2 -3.191 -7.770 7.135 17 H2* G 2 H2* G 2 -1.440 -9.476 7.142 18 2HO* G 2 2HO* G 2 -1.943 -10.021 9.439 19 H1* G 2 H1* G 2 -3.103 -11.534 6.516 20 H8 G 2 H8 G 2 -4.938 -8.842 4.785 21 H1 G 2 H1 G 2 0.600 -10.195 1.859 22 1H2 G 2 1H2 G 2 1.890 -11.393 3.199 23 2H2 G 2 2H2 G 2 1.377 -11.848 4.809 24 1H5* C 3 1H5* C 3 -0.265 -8.790 10.013 25 2H5* C 3 2H5* C 3 0.564 -7.311 10.541 26 H4* C 3 H4* C 3 2.143 -8.918 9.552 27 H3* C 3 H3* C 3 1.670 -6.367 7.910 28 H2* C 3 H2* C 3 3.424 -7.209 6.428 29 2HO* C 3 2HO* C 3 4.634 -8.114 8.304 30 H1* C 3 H1* C 3 2.360 -9.716 6.212 31 1H4 C 3 1H4 C 3 -1.886 -5.915 2.840 32 2H4 C 3 2H4 C 3 -0.590 -6.301 1.729 33 H5 C 3 H5 C 3 -1.836 -6.601 5.205 34 H6 C 3 H6 C 3 -0.500 -7.705 6.918 35 1H5* U 4 2H5* U 4 5.939 -6.710 8.230 36 2H5* U 4 1H5* U 4 6.612 -5.098 8.548 37 H4* U 4 H4* U 4 7.557 -6.107 6.500 38 H3* U 4 H3* U 4 5.753 -3.663 6.028 39 H2* U 4 H2* U 4 6.508 -3.831 3.707 40 2HO* U 4 2HO* U 4 8.317 -4.851 3.193 41 H1* U 4 H1* U 4 6.065 -6.540 3.535 42 H3 U 4 H3 U 4 2.625 -4.487 1.340 43 H5 U 4 H5 U 4 1.526 -4.363 5.405 44 H6 U 4 H6 U 4 3.741 -5.202 5.952 45 1H5* G 5 1H5* G 5 9.334 -3.359 3.939 46 2H5* G 5 2H5* G 5 10.007 -1.718 3.901 47 H4* G 5 H4* G 5 9.652 -2.683 1.633 48 H3* G 5 H3* G 5 7.893 -0.254 2.318 49 H2* G 5 H2* G 5 7.289 -0.343 -0.050 50 2HO* G 5 2HO* G 5 9.331 -0.811 -0.913 51 H1* G 5 H1* G 5 6.918 -3.089 -0.065 52 H8 G 5 H8 G 5 5.518 -2.244 3.243 53 H1 G 5 H1 G 5 1.839 -0.042 -1.525 54 1H2 G 5 1H2 G 5 2.968 -0.084 -3.428 55 2H2 G 5 2H2 G 5 4.601 -0.705 -3.517 56 1H5* G 6 2H5* G 6 10.218 0.667 -1.256 57 2H5* G 6 1H5* G 6 10.678 2.381 -1.262 58 H4* G 6 H4* G 6 9.402 1.674 -3.294 59 H3* G 6 H3* G 6 8.075 3.771 -1.480 60 H2* G 6 H2* G 6 6.383 3.919 -3.239 61 2HO* G 6 2HO* G 6 7.939 3.724 -4.984 62 H1* G 6 H1* G 6 6.091 1.197 -3.506 63 H8 G 6 H8 G 6 6.736 1.515 0.144 64 H1 G 6 H1 G 6 0.909 3.634 -1.495 65 1H2 G 6 1H2 G 6 2.137 3.504 -4.739 66 2H2 G 6 2H2 G 6 0.782 3.867 -3.694 67 1H5* C 7 2H5* C 7 8.313 5.364 -5.579 68 2H5* C 7 1H5* C 7 8.681 7.100 -5.516 69 H4* C 7 H4* C 7 6.609 6.594 -6.797 70 H3* C 7 H3* C 7 6.299 8.230 -4.221 71 H2* C 7 H2* C 7 3.933 8.410 -4.801 72 2HO* C 7 2HO* C 7 3.224 8.047 -6.807 73 H1* C 7 H1* C 7 3.593 5.753 -5.309 74 1H4 C 7 1H4 C 7 2.723 6.187 0.963 75 2H4 C 7 2H4 C 7 4.446 6.082 1.256 76 H5 C 7 H5 C 7 6.089 6.007 -0.577 77 H6 C 7 H6 C 7 6.358 6.075 -2.999 78 1H5* +U 8 1H5* +U 8 4.109 9.632 -7.319 79 2H5* +U 8 2H5* +U 8 3.902 11.387 -7.494 80 H4* +U 8 H4* +U 8 1.751 10.130 -7.228 81 H3* +U 8 H3* +U 8 2.493 12.193 -5.085 82 H2* +U 8 H2* +U 8 0.316 11.722 -4.092 83 H1* +U 8 H1* +U 8 0.577 8.997 -4.196 84 H3 +U 8 H3 +U 8 1.472 10.195 0.117 85 H5 +U 8 H5 +U 8 5.115 10.729 -1.931 86 H6 +U 8 H6 +U 8 3.917 10.337 -4.009 87 1H5* G 9 1H5* G 9 -1.067 15.959 -7.681 88 2H5* G 9 2H5* G 9 -1.641 15.554 -6.049 89 H4* G 9 H4* G 9 -3.504 15.873 -7.660 90 H3* G 9 H3* G 9 -3.614 13.906 -5.810 91 H2* G 9 H2* G 9 -2.264 12.304 -7.097 92 2HO* G 9 2HO* G 9 -5.054 11.911 -7.567 93 H1* G 9 H1* G 9 -4.026 12.808 -9.523 94 H8 G 9 H8 G 9 -0.381 13.777 -9.617 95 H1 G 9 H1 G 9 -1.486 7.807 -11.682 96 1H2 G 9 1H2 G 9 -3.559 7.211 -11.181 97 2H2 G 9 2H2 G 9 -4.673 8.312 -10.406 98 1H5* U 10 2H5* U 10 -8.343 11.827 -6.048 99 2H5* U 10 1H5* U 10 -8.067 12.663 -4.507 100 H4* U 10 H4* U 10 -8.422 10.243 -4.193 101 H3* U 10 H3* U 10 -6.195 11.642 -3.042 102 H2* U 10 H2* U 10 -4.544 10.454 -4.343 103 2HO* U 10 2HO* U 10 -5.363 8.714 -2.229 104 H1* U 10 H1* U 10 -6.431 8.040 -4.274 105 H3 U 10 H3 U 10 -4.147 5.473 -7.151 106 H5 U 10 H5 U 10 -2.569 9.304 -7.914 107 H6 U 10 H6 U 10 -4.133 10.191 -6.284 108 1H5* U 11 1H5* U 11 -6.363 9.565 0.876 109 2H5* U 11 2H5* U 11 -7.245 10.795 1.793 110 H4* U 11 H4* U 11 -4.814 10.479 2.434 111 H3* U 11 H3* U 11 -6.168 12.910 2.476 112 H2* U 11 H2* U 11 -5.420 13.522 0.205 113 2HO* U 11 2HO* U 11 -4.724 15.020 2.029 114 H1* U 11 H1* U 11 -2.671 12.525 1.122 115 H3 U 11 H3 U 11 -0.567 13.322 -2.745 116 H5 U 11 H5 U 11 -4.569 12.864 -3.970 117 H6 U 11 H6 U 11 -5.158 12.478 -1.646 118 1H5* C 12 1H5* C 12 -5.936 10.770 4.072 119 2H5* C 12 2H5* C 12 -6.256 10.420 5.781 120 H4* C 12 H4* C 12 -5.449 8.435 4.539 121 H3* C 12 H3* C 12 -4.567 8.985 7.082 122 H2* C 12 H2* C 12 -2.742 10.439 6.157 123 2HO* C 12 2HO* C 12 -1.572 7.863 6.569 124 H1* C 12 H1* C 12 -2.196 7.961 4.452 125 1H4 C 12 1H4 C 12 2.644 11.486 2.357 126 2H4 C 12 2H4 C 12 1.530 12.624 1.633 127 H5 C 12 H5 C 12 -0.908 12.422 1.902 128 H6 C 12 H6 C 12 -2.688 11.174 2.992 129 1H5* G 13 1H5* G 13 -7.065 7.255 4.354 130 2H5* G 13 2H5* G 13 -7.210 5.608 3.712 131 H4* G 13 H4* G 13 -7.345 7.561 2.039 132 H3* G 13 H3* G 13 -5.334 5.280 1.599 133 H2* G 13 H2* G 13 -4.920 6.371 -0.562 134 2HO* G 13 2HO* G 13 -7.150 7.992 0.202 135 H1* G 13 H1* G 13 -4.605 8.867 0.537 136 H8 G 13 H8 G 13 -3.231 6.951 3.311 137 H1 G 13 H1 G 13 0.558 6.611 -1.847 138 1H2 G 13 1H2 G 13 -2.201 7.880 -3.532 139 2H2 G 13 2H2 G 13 -0.545 7.325 -3.631 140 1H5* C 14 1H5* C 14 -7.369 5.402 -2.001 141 2H5* C 14 2H5* C 14 -7.801 3.772 -2.556 142 H4* C 14 H4* C 14 -6.374 4.931 -4.189 143 H3* C 14 H3* C 14 -5.086 2.531 -2.777 144 H2* C 14 H2* C 14 -3.178 2.897 -4.272 145 2HO* C 14 2HO* C 14 -4.977 4.744 -5.506 146 H1* C 14 H1* C 14 -2.985 5.563 -3.748 147 1H4 C 14 1H4 C 14 -1.209 2.712 1.969 148 2H4 C 14 2H4 C 14 0.249 2.836 1.009 149 H5 C 14 H5 C 14 -3.411 3.400 1.111 150 H6 C 14 H6 C 14 -4.607 4.215 -0.851 151 1H5* C 15 2H5* C 15 -4.275 2.211 -6.882 152 2H5* C 15 1H5* C 15 -4.522 0.552 -7.465 153 H4* C 15 H4* C 15 -2.246 1.355 -7.959 154 H3* C 15 H3* C 15 -2.414 -0.887 -5.867 155 H2* C 15 H2* C 15 0.036 -0.890 -5.962 156 2HO* C 15 2HO* C 15 -0.121 -0.328 -8.356 157 H1* C 15 H1* C 15 0.262 1.808 -5.641 158 1H4 C 15 1H4 C 15 -1.960 -0.442 0.197 159 2H4 C 15 2H4 C 15 -0.213 -0.376 0.306 160 H5 C 15 H5 C 15 -3.170 0.121 -1.874 161 H6 C 15 H6 C 15 -2.907 0.758 -4.213 162 1H5* A 16 1H5* A 16 0.530 -1.972 -8.632 163 2H5* A 16 2H5* A 16 0.436 -3.695 -9.047 164 H4* A 16 H4* A 16 2.657 -3.067 -8.158 165 H3* A 16 H3* A 16 1.020 -4.926 -6.335 166 H2* A 16 H2* A 16 3.093 -5.078 -5.042 167 2HO* A 16 2HO* A 16 4.445 -5.081 -6.987 168 H1* A 16 H1* A 16 3.533 -2.361 -5.042 169 H8 A 16 H8 A 16 -0.189 -2.578 -4.883 170 1H6 A 16 1H6 A 16 -0.722 -3.512 -0.136 171 2H6 A 16 2H6 A 16 0.409 -3.896 1.143 172 H2 A 16 H2 A 16 4.434 -4.244 -0.749 173 1H5* G 17 1H5* G 17 4.888 -6.920 -7.288 174 2H5* G 17 2H5* G 17 4.543 -8.640 -7.557 175 H4* G 17 H4* G 17 6.324 -8.297 -5.875 176 H3* G 17 H3* G 17 3.702 -9.463 -4.771 177 H2* G 17 H2* G 17 4.972 -9.756 -2.699 178 2HO* G 17 2HO* G 17 6.948 -10.349 -3.901 179 H1* G 17 H1* G 17 6.027 -7.215 -2.738 180 H8 G 17 H8 G 17 2.630 -6.710 -4.213 181 H1 G 17 H1 G 17 2.453 -7.717 2.114 182 1H2 G 17 1H2 G 17 4.401 -8.495 2.811 183 2H2 G 17 2H2 G 17 5.745 -8.732 1.717 184 1H5* C 18 1H5* C 18 6.757 -12.199 -3.568 185 2H5* C 18 2H5* C 18 6.156 -13.864 -3.705 186 H4* C 18 H4* C 18 6.861 -13.307 -1.398 187 H3* C 18 H3* C 18 3.869 -13.838 -1.819 188 H2* C 18 H2* C 18 3.652 -13.611 0.603 189 2HO* C 18 2HO* C 18 5.844 -14.688 0.843 190 H1* C 18 H1* C 18 5.110 -11.301 0.769 191 1H4 C 18 1H4 C 18 -0.821 -9.345 -0.413 192 2H4 C 18 2H4 C 18 -0.540 -9.431 -2.138 193 H5 C 18 H5 C 18 1.549 -10.326 -3.089 194 H6 C 18 H6 C 18 3.709 -11.318 -2.542 195 1H5* C 19 2H5* C 19 4.865 -16.452 1.281 196 2H5* C 19 1H5* C 19 4.016 -18.005 1.142 197 H4* C 19 H4* C 19 3.373 -16.766 3.184 198 H3* C 19 H3* C 19 1.176 -17.019 1.067 199 H2* C 19 H2* C 19 -0.302 -16.081 2.752 200 2HO* C 19 2HO* C 19 1.221 -17.234 4.454 201 H1* C 19 H1* C 19 1.400 -14.014 3.326 202 1H4 C 19 1H4 C 19 -0.909 -12.581 -2.714 203 2H4 C 19 2H4 C 19 -2.057 -11.916 -1.572 204 H5 C 19 H5 C 19 1.030 -13.927 -1.996 205 H6 C 19 H6 C 19 2.145 -14.922 -0.067 206 H3T C 19 H3T C 19 0.566 -18.712 2.445 207 1HC CH3 8 1HC CH3 8 -1.367 10.479 -3.865 208 2HC CH3 8 2HC CH3 8 -1.836 9.277 -5.070 209 3HC CH3 8 3HC CH3 8 -2.468 10.922 -5.171 Start of MODEL 18 1 1H5* G 1 1H5* G 1 -8.839 -8.738 1.121 2 2H5* G 1 2H5* G 1 -10.477 -9.146 1.670 3 H4* G 1 H4* G 1 -9.665 -9.520 3.940 4 H3* G 1 H3* G 1 -6.945 -8.624 2.836 5 H2* G 1 H2* G 1 -5.966 -10.219 4.423 6 2HO* G 1 2HO* G 1 -7.803 -9.741 5.979 7 H1* G 1 H1* G 1 -7.488 -12.295 3.596 8 H8 G 1 H8 G 1 -7.529 -10.362 0.447 9 H1 G 1 H1 G 1 -1.705 -12.745 1.662 10 1H2 G 1 1H2 G 1 -1.613 -13.482 3.748 11 2H2 G 1 2H2 G 1 -2.983 -13.364 4.829 12 H5T G 1 H5T G 1 -10.149 -6.897 1.571 13 1H5* G 2 1H5* G 2 -6.528 -8.895 7.031 14 2H5* G 2 2H5* G 2 -5.789 -7.415 7.673 15 H4* G 2 H4* G 2 -4.589 -9.443 8.411 16 H3* G 2 H3* G 2 -3.018 -7.643 6.478 17 H2* G 2 H2* G 2 -1.139 -9.136 6.973 18 2HO* G 2 2HO* G 2 -1.927 -9.341 9.269 19 H1* G 2 H1* G 2 -2.592 -11.433 6.580 20 H8 G 2 H8 G 2 -4.217 -9.244 4.081 21 H1 G 2 H1 G 2 1.754 -10.819 2.353 22 1H2 G 2 1H2 G 2 2.077 -11.878 5.643 23 2H2 G 2 2H2 G 2 2.843 -11.669 4.085 24 1H5* C 3 1H5* C 3 -0.444 -8.126 9.738 25 2H5* C 3 2H5* C 3 0.369 -6.601 10.145 26 H4* C 3 H4* C 3 1.980 -8.381 9.557 27 H3* C 3 H3* C 3 1.811 -6.009 7.619 28 H2* C 3 H2* C 3 3.644 -7.064 6.403 29 2HO* C 3 2HO* C 3 4.605 -7.795 8.513 30 H1* C 3 H1* C 3 2.530 -9.560 6.365 31 1H4 C 3 1H4 C 3 0.136 -6.701 1.225 32 2H4 C 3 2H4 C 3 -1.202 -6.063 2.158 33 H5 C 3 H5 C 3 -1.403 -6.436 4.585 34 H6 C 3 H6 C 3 -0.277 -7.344 6.548 35 1H5* U 4 2H5* U 4 6.053 -6.343 8.459 36 2H5* U 4 1H5* U 4 6.690 -4.697 8.650 37 H4* U 4 H4* U 4 7.826 -5.902 6.824 38 H3* U 4 H3* U 4 6.043 -3.565 5.935 39 H2* U 4 H2* U 4 6.941 -3.986 3.697 40 2HO* U 4 2HO* U 4 9.092 -4.542 4.562 41 H1* U 4 H1* U 4 6.446 -6.668 3.768 42 H3 U 4 H3 U 4 2.994 -4.870 1.401 43 H5 U 4 H5 U 4 1.937 -4.250 5.430 44 H6 U 4 H6 U 4 4.148 -5.043 6.052 45 1H5* G 5 2H5* G 5 9.838 -2.746 3.981 46 2H5* G 5 1H5* G 5 10.140 -1.011 4.200 47 H4* G 5 H4* G 5 10.141 -1.663 1.814 48 H3* G 5 H3* G 5 7.775 0.121 2.642 49 H2* G 5 H2* G 5 7.315 0.216 0.252 50 2HO* G 5 2HO* G 5 8.919 0.079 -1.117 51 H1* G 5 H1* G 5 7.736 -2.498 -0.170 52 H8 G 5 H8 G 5 5.957 -2.361 3.110 53 H1 G 5 H1 G 5 2.108 -1.037 -1.847 54 1H2 G 5 1H2 G 5 3.321 -0.684 -3.667 55 2H2 G 5 2H2 G 5 5.068 -0.762 -3.637 56 1H5* G 6 2H5* G 6 9.952 1.641 -0.772 57 2H5* G 6 1H5* G 6 10.033 3.414 -0.757 58 H4* G 6 H4* G 6 9.106 2.460 -2.879 59 H3* G 6 H3* G 6 7.232 4.228 -1.204 60 H2* G 6 H2* G 6 5.673 4.008 -3.063 61 2HO* G 6 2HO* G 6 6.384 3.660 -5.035 62 H1* G 6 H1* G 6 6.039 1.291 -3.387 63 H8 G 6 H8 G 6 6.215 1.781 0.317 64 H1 G 6 H1 G 6 0.246 2.307 -1.969 65 1H2 G 6 1H2 G 6 0.295 2.477 -4.175 66 2H2 G 6 2H2 G 6 1.797 2.430 -5.071 67 1H5* C 7 1H5* C 7 7.478 5.339 -5.360 68 2H5* C 7 2H5* C 7 7.311 7.082 -5.654 69 H4* C 7 H4* C 7 5.650 5.673 -6.896 70 H3* C 7 H3* C 7 4.596 7.715 -4.867 71 H2* C 7 H2* C 7 2.351 7.030 -5.544 72 2HO* C 7 2HO* C 7 3.326 6.662 -7.833 73 H1* C 7 H1* C 7 2.810 4.364 -5.306 74 1H4 C 7 1H4 C 7 1.276 6.218 0.566 75 2H4 C 7 2H4 C 7 2.947 6.588 0.932 76 H5 C 7 H5 C 7 4.727 6.439 -0.769 77 H6 C 7 H6 C 7 5.188 5.949 -3.112 78 1H5* +U 8 1H5* +U 8 1.851 7.739 -8.190 79 2H5* +U 8 2H5* +U 8 1.874 9.410 -8.793 80 H4* +U 8 H4* +U 8 -0.430 8.637 -8.448 81 H3* +U 8 H3* +U 8 0.557 10.814 -6.536 82 H2* +U 8 H2* +U 8 -1.639 10.795 -5.513 83 H1* +U 8 H1* +U 8 -1.898 8.063 -5.383 84 H3 +U 8 H3 +U 8 -0.892 9.080 -1.100 85 H5 +U 8 H5 +U 8 2.782 9.510 -3.123 86 H6 +U 8 H6 +U 8 1.586 9.163 -5.210 87 1H5* G 9 1H5* G 9 -2.647 12.543 -6.916 88 2H5* G 9 2H5* G 9 -2.646 13.728 -8.238 89 H4* G 9 H4* G 9 -3.770 14.571 -6.187 90 H3* G 9 H3* G 9 -2.181 16.190 -7.692 91 H2* G 9 H2* G 9 -0.093 15.491 -6.580 92 2HO* G 9 2HO* G 9 -1.129 17.817 -5.269 93 H1* G 9 H1* G 9 -1.485 15.987 -3.906 94 H8 G 9 H8 G 9 0.936 13.653 -5.898 95 H1 G 9 H1 G 9 2.064 14.152 0.398 96 1H2 G 9 1H2 G 9 -0.781 16.140 0.416 97 2H2 G 9 2H2 G 9 0.492 15.389 1.349 98 1H5* U 10 1H5* U 10 -7.339 17.718 -5.652 99 2H5* U 10 2H5* U 10 -6.056 18.385 -4.621 100 H4* U 10 H4* U 10 -7.807 17.274 -3.297 101 H3* U 10 H3* U 10 -5.086 16.823 -2.823 102 H2* U 10 H2* U 10 -5.049 14.697 -4.042 103 2HO* U 10 2HO* U 10 -5.835 14.215 -1.331 104 H1* U 10 H1* U 10 -7.748 14.120 -2.711 105 H3 U 10 H3 U 10 -8.039 10.047 -4.542 106 H5 U 10 H5 U 10 -6.226 12.294 -7.612 107 H6 U 10 H6 U 10 -6.229 14.207 -6.111 108 1H5* U 11 2H5* U 11 -6.749 14.198 0.618 109 2H5* U 11 1H5* U 11 -6.687 15.347 1.971 110 H4* U 11 H4* U 11 -5.965 13.153 2.714 111 H3* U 11 H3* U 11 -4.429 15.346 3.354 112 H2* U 11 H2* U 11 -3.038 15.086 1.299 113 2HO* U 11 2HO* U 11 -1.855 13.832 3.581 114 H1* U 11 H1* U 11 -2.880 12.155 2.187 115 H3 U 11 H3 U 11 0.410 11.616 -0.894 116 H5 U 11 H5 U 11 -2.991 12.722 -3.117 117 H6 U 11 H6 U 11 -4.103 13.228 -1.014 118 1H5* C 12 2H5* C 12 -7.128 12.808 4.179 119 2H5* C 12 1H5* C 12 -7.615 11.470 5.235 120 H4* C 12 H4* C 12 -7.386 11.114 2.628 121 H3* C 12 H3* C 12 -6.781 9.209 4.858 122 H2* C 12 H2* C 12 -4.885 8.326 3.773 123 2HO* C 12 2HO* C 12 -6.625 7.985 1.536 124 H1* C 12 H1* C 12 -5.503 9.802 1.194 125 1H4 C 12 1H4 C 12 1.041 9.293 2.357 126 2H4 C 12 2H4 C 12 0.779 9.036 0.647 127 H5 C 12 H5 C 12 -0.790 9.825 3.904 128 H6 C 12 H6 C 12 -3.204 10.098 4.099 129 1H5* G 13 2H5* G 13 -9.291 8.245 1.002 130 2H5* G 13 1H5* G 13 -10.061 6.657 0.825 131 H4* G 13 H4* G 13 -8.863 7.429 -1.230 132 H3* G 13 H3* G 13 -7.689 4.917 0.101 133 H2* G 13 H2* G 13 -6.292 4.806 -1.873 134 2HO* G 13 2HO* G 13 -7.791 5.104 -3.478 135 H1* G 13 H1* G 13 -6.009 7.629 -2.113 136 H8 G 13 H8 G 13 -5.255 6.664 1.429 137 H1 G 13 H1 G 13 -0.437 5.398 -2.603 138 1H2 G 13 1H2 G 13 -2.783 6.016 -5.083 139 2H2 G 13 2H2 G 13 -1.137 5.568 -4.695 140 1H5* C 14 2H5* C 14 -8.036 1.247 -3.480 141 2H5* C 14 1H5* C 14 -6.957 1.853 -2.206 142 H4* C 14 H4* C 14 -6.800 2.583 -5.153 143 H3* C 14 H3* C 14 -5.146 0.639 -3.454 144 H2* C 14 H2* C 14 -3.218 1.326 -4.790 145 2HO* C 14 2HO* C 14 -4.738 1.555 -6.724 146 H1* C 14 H1* C 14 -3.645 3.991 -4.492 147 1H4 C 14 1H4 C 14 -0.504 2.042 0.737 148 2H4 C 14 2H4 C 14 -1.998 2.161 1.643 149 H5 C 14 H5 C 14 -4.159 2.626 0.564 150 H6 C 14 H6 C 14 -5.260 3.049 -1.568 151 1H5* C 15 2H5* C 15 -3.980 0.151 -7.577 152 2H5* C 15 1H5* C 15 -3.911 -1.577 -7.977 153 H4* C 15 H4* C 15 -1.807 -0.394 -8.537 154 H3* C 15 H3* C 15 -1.630 -2.495 -6.307 155 H2* C 15 H2* C 15 0.783 -2.063 -6.338 156 2HO* C 15 2HO* C 15 0.594 -1.657 -8.773 157 H1* C 15 H1* C 15 0.521 0.636 -6.158 158 1H4 C 15 1H4 C 15 -1.654 -1.541 -0.289 159 2H4 C 15 2H4 C 15 0.087 -1.429 -0.148 160 H5 C 15 H5 C 15 -2.827 -1.185 -2.422 161 H6 C 15 H6 C 15 -2.533 -0.640 -4.778 162 1H5* A 16 2H5* A 16 1.632 -3.114 -8.718 163 2H5* A 16 1H5* A 16 1.852 -4.834 -9.092 164 H4* A 16 H4* A 16 3.860 -3.874 -8.046 165 H3* A 16 H3* A 16 2.354 -5.890 -6.281 166 H2* A 16 H2* A 16 4.286 -5.680 -4.793 167 2HO* A 16 2HO* A 16 5.814 -5.545 -6.598 168 H1* A 16 H1* A 16 4.314 -2.935 -4.871 169 H8 A 16 H8 A 16 0.666 -3.651 -5.103 170 1H6 A 16 1H6 A 16 0.755 -4.739 0.992 171 2H6 A 16 2H6 A 16 -0.265 -4.601 -0.423 172 H2 A 16 H2 A 16 4.978 -4.623 -0.445 173 1H5* G 17 1H5* G 17 6.375 -7.745 -7.062 174 2H5* G 17 2H5* G 17 6.131 -9.495 -7.233 175 H4* G 17 H4* G 17 7.758 -8.938 -5.451 176 H3* G 17 H3* G 17 5.124 -10.193 -4.484 177 H2* G 17 H2* G 17 6.220 -10.262 -2.293 178 2HO* G 17 2HO* G 17 8.337 -10.763 -3.353 179 H1* G 17 H1* G 17 7.090 -7.661 -2.409 180 H8 G 17 H8 G 17 3.862 -7.474 -4.274 181 H1 G 17 H1 G 17 3.018 -8.116 2.046 182 1H2 G 17 1H2 G 17 4.918 -8.702 3.009 183 2H2 G 17 2H2 G 17 6.385 -8.941 2.088 184 1H5* C 18 1H5* C 18 8.134 -12.863 -2.892 185 2H5* C 18 2H5* C 18 7.526 -14.526 -3.032 186 H4* C 18 H4* C 18 7.984 -13.891 -0.684 187 H3* C 18 H3* C 18 5.045 -14.393 -1.410 188 H2* C 18 H2* C 18 4.572 -14.064 0.965 189 2HO* C 18 2HO* C 18 7.408 -14.225 1.161 190 H1* C 18 H1* C 18 6.015 -11.758 1.187 191 1H4 C 18 1H4 C 18 0.268 -9.899 -0.797 192 2H4 C 18 2H4 C 18 0.768 -10.030 -2.470 193 H5 C 18 H5 C 18 2.950 -10.977 -3.120 194 H6 C 18 H6 C 18 5.030 -11.924 -2.267 195 1H5* C 19 2H5* C 19 5.745 -16.665 2.169 196 2H5* C 19 1H5* C 19 5.032 -18.278 1.958 197 H4* C 19 H4* C 19 4.132 -17.164 3.955 198 H3* C 19 H3* C 19 2.130 -17.410 1.652 199 H2* C 19 H2* C 19 0.481 -16.619 3.247 200 2HO* C 19 2HO* C 19 1.623 -17.818 5.039 201 H1* C 19 H1* C 19 2.044 -14.520 4.068 202 1H4 C 19 1H4 C 19 0.072 -12.889 -2.042 203 2H4 C 19 2H4 C 19 -1.133 -12.261 -0.937 204 H5 C 19 H5 C 19 1.949 -14.295 -1.282 205 H6 C 19 H6 C 19 2.973 -15.349 0.666 206 H3T C 19 H3T C 19 3.052 -19.313 2.756 207 1HC CH3 8 1HC CH3 8 -4.644 9.427 -6.745 208 2HC CH3 8 2HC CH3 8 -3.640 9.401 -5.293 209 3HC CH3 8 3HC CH3 8 -4.039 10.939 -6.064 Start of MODEL 19 1 1H5* G 1 1H5* G 1 -9.988 -8.981 3.189 2 2H5* G 1 2H5* G 1 -9.065 -7.687 3.980 3 H4* G 1 H4* G 1 -9.250 -9.698 5.405 4 H3* G 1 H3* G 1 -6.450 -8.955 4.412 5 H2* G 1 H2* G 1 -5.617 -10.849 5.720 6 2HO* G 1 2HO* G 1 -7.285 -10.459 7.420 7 H1* G 1 H1* G 1 -7.341 -12.639 4.667 8 H8 G 1 H8 G 1 -7.351 -10.435 1.751 9 H1 G 1 H1 G 1 -1.584 -13.116 2.549 10 1H2 G 1 1H2 G 1 -2.764 -13.935 5.707 11 2H2 G 1 2H2 G 1 -1.438 -14.010 4.567 12 H5T G 1 H5T G 1 -7.222 -8.502 2.761 13 1H5* G 2 1H5* G 2 -5.781 -9.891 8.413 14 2H5* G 2 2H5* G 2 -4.997 -8.511 9.209 15 H4* G 2 H4* G 2 -3.715 -10.583 9.543 16 H3* G 2 H3* G 2 -2.370 -8.488 7.748 17 H2* G 2 H2* G 2 -0.445 -9.988 7.731 18 2HO* G 2 2HO* G 2 -0.890 -10.564 10.050 19 H1* G 2 H1* G 2 -1.900 -12.248 7.189 20 H8 G 2 H8 G 2 -3.888 -9.740 5.324 21 H1 G 2 H1 G 2 1.740 -10.946 2.502 22 1H2 G 2 1H2 G 2 3.077 -12.008 3.910 23 2H2 G 2 2H2 G 2 2.560 -12.440 5.525 24 1H5* C 3 1H5* C 3 0.741 -9.205 10.581 25 2H5* C 3 2H5* C 3 1.389 -7.623 11.064 26 H4* C 3 H4* C 3 3.133 -9.030 10.052 27 H3* C 3 H3* C 3 2.285 -6.599 8.380 28 H2* C 3 H2* C 3 4.094 -7.232 6.866 29 2HO* C 3 2HO* C 3 5.450 -7.920 8.748 30 H1* C 3 H1* C 3 3.387 -9.874 6.748 31 1H4 C 3 1H4 C 3 -1.344 -6.738 3.333 32 2H4 C 3 2H4 C 3 -0.048 -7.061 2.203 33 H5 C 3 H5 C 3 -1.138 -7.217 5.742 34 H6 C 3 H6 C 3 0.351 -8.082 7.468 35 1H5* U 4 2H5* U 4 6.647 -6.346 8.597 36 2H5* U 4 1H5* U 4 7.028 -4.644 8.931 37 H4* U 4 H4* U 4 8.163 -5.434 6.896 38 H3* U 4 H3* U 4 5.925 -3.389 6.395 39 H2* U 4 H2* U 4 6.712 -3.412 4.081 40 2HO* U 4 2HO* U 4 8.715 -3.947 3.636 41 H1* U 4 H1* U 4 6.793 -6.150 3.906 42 H3 U 4 H3 U 4 3.001 -4.897 1.722 43 H5 U 4 H5 U 4 1.949 -4.759 5.799 44 H6 U 4 H6 U 4 4.282 -5.173 6.339 45 1H5* G 5 2H5* G 5 9.486 -2.334 4.399 46 2H5* G 5 1H5* G 5 9.754 -0.581 4.320 47 H4* G 5 H4* G 5 9.689 -1.684 2.080 48 H3* G 5 H3* G 5 7.421 0.318 2.643 49 H2* G 5 H2* G 5 6.916 0.021 0.271 50 2HO* G 5 2HO* G 5 8.433 -0.559 -1.098 51 H1* G 5 H1* G 5 7.172 -2.738 0.346 52 H8 G 5 H8 G 5 5.512 -1.995 3.592 53 H1 G 5 H1 G 5 1.586 -1.122 -1.403 54 1H2 G 5 1H2 G 5 2.755 -1.092 -3.284 55 2H2 G 5 2H2 G 5 4.486 -1.346 -3.295 56 1H5* G 6 1H5* G 6 9.542 1.092 -0.999 57 2H5* G 6 2H5* G 6 9.709 2.825 -1.343 58 H4* G 6 H4* G 6 8.670 1.530 -3.209 59 H3* G 6 H3* G 6 6.901 3.658 -1.870 60 H2* G 6 H2* G 6 5.320 3.154 -3.678 61 2HO* G 6 2HO* G 6 7.024 2.858 -5.281 62 H1* G 6 H1* G 6 5.463 0.447 -3.325 63 H8 G 6 H8 G 6 5.976 1.641 0.165 64 H1 G 6 H1 G 6 -0.064 2.463 -1.819 65 1H2 G 6 1H2 G 6 -0.177 2.216 -4.015 66 2H2 G 6 2H2 G 6 1.233 1.826 -4.974 67 1H5* C 7 1H5* C 7 7.038 4.611 -6.038 68 2H5* C 7 2H5* C 7 6.876 6.353 -6.338 69 H4* C 7 H4* C 7 5.011 4.942 -7.278 70 H3* C 7 H3* C 7 4.321 7.095 -5.202 71 H2* C 7 H2* C 7 1.986 6.484 -5.584 72 2HO* C 7 2HO* C 7 2.638 6.037 -7.960 73 H1* C 7 H1* C 7 2.391 3.795 -5.350 74 1H4 C 7 1H4 C 7 3.136 6.027 0.832 75 2H4 C 7 2H4 C 7 1.409 5.942 0.561 76 H5 C 7 H5 C 7 4.770 5.642 -0.976 77 H6 C 7 H6 C 7 5.014 5.104 -3.344 78 1H5* +U 8 1H5* +U 8 1.025 7.172 -8.394 79 2H5* +U 8 2H5* +U 8 1.341 8.808 -9.010 80 H4* +U 8 H4* +U 8 -1.043 8.532 -8.609 81 H3* +U 8 H3* +U 8 0.384 10.371 -6.619 82 H2* +U 8 H2* +U 8 -1.782 10.776 -5.604 83 H1* +U 8 H1* +U 8 -2.555 8.146 -5.527 84 H3 +U 8 H3 +U 8 -1.256 8.988 -1.258 85 H5 +U 8 H5 +U 8 2.355 8.407 -3.352 86 H6 +U 8 H6 +U 8 1.068 8.373 -5.412 87 1H5* G 9 1H5* G 9 -2.341 13.057 -7.626 88 2H5* G 9 2H5* G 9 -1.829 13.947 -9.075 89 H4* G 9 H4* G 9 -2.974 15.399 -7.440 90 H3* G 9 H3* G 9 -0.661 16.214 -8.740 91 H2* G 9 H2* G 9 0.803 15.459 -6.898 92 2HO* G 9 2HO* G 9 0.034 18.185 -6.482 93 H1* G 9 H1* G 9 -1.243 16.817 -5.061 94 H8 G 9 H8 G 9 1.430 13.990 -5.381 95 H1 G 9 H1 G 9 0.022 15.873 0.586 96 1H2 G 9 1H2 G 9 -2.327 17.902 -0.972 97 2H2 G 9 2H2 G 9 -1.629 17.351 0.534 98 1H5* U 10 1H5* U 10 -5.895 18.112 -7.209 99 2H5* U 10 2H5* U 10 -4.656 18.340 -5.958 100 H4* U 10 H4* U 10 -6.693 17.147 -5.152 101 H3* U 10 H3* U 10 -4.059 16.383 -4.480 102 H2* U 10 H2* U 10 -4.026 14.463 -5.982 103 2HO* U 10 2HO* U 10 -5.293 13.701 -3.538 104 H1* U 10 H1* U 10 -6.954 14.005 -5.220 105 H3 U 10 H3 U 10 -7.519 10.531 -7.973 106 H5 U 10 H5 U 10 -4.554 12.767 -9.962 107 H6 U 10 H6 U 10 -4.644 14.367 -8.135 108 1H5* U 11 1H5* U 11 -6.557 14.331 -0.780 109 2H5* U 11 2H5* U 11 -6.537 15.748 0.289 110 H4* U 11 H4* U 11 -5.950 13.734 1.534 111 H3* U 11 H3* U 11 -4.444 15.991 1.872 112 H2* U 11 H2* U 11 -2.982 15.399 -0.065 113 2HO* U 11 2HO* U 11 -1.783 14.530 2.389 114 H1* U 11 H1* U 11 -2.748 12.696 1.355 115 H3 U 11 H3 U 11 0.644 11.771 -1.508 116 H5 U 11 H5 U 11 -2.703 12.403 -3.989 117 H6 U 11 H6 U 11 -3.910 13.182 -2.024 118 1H5* C 12 2H5* C 12 -7.078 13.800 3.140 119 2H5* C 12 1H5* C 12 -7.654 12.723 4.427 120 H4* C 12 H4* C 12 -7.359 11.800 1.993 121 H3* C 12 H3* C 12 -6.719 10.410 4.578 122 H2* C 12 H2* C 12 -4.860 9.296 3.656 123 2HO* C 12 2HO* C 12 -6.600 8.556 1.517 124 H1* C 12 H1* C 12 -5.494 10.269 0.852 125 1H4 C 12 1H4 C 12 0.765 9.293 0.433 126 2H4 C 12 2H4 C 12 1.064 10.018 1.998 127 H5 C 12 H5 C 12 -0.757 10.769 3.468 128 H6 C 12 H6 C 12 -3.167 11.097 3.628 129 1H5* G 13 2H5* G 13 -9.222 8.932 1.024 130 2H5* G 13 1H5* G 13 -10.093 7.386 1.017 131 H4* G 13 H4* G 13 -8.867 7.855 -1.109 132 H3* G 13 H3* G 13 -7.863 5.434 0.497 133 H2* G 13 H2* G 13 -6.424 5.029 -1.390 134 2HO* G 13 2HO* G 13 -7.859 5.133 -3.065 135 H1* G 13 H1* G 13 -6.069 7.800 -2.041 136 H8 G 13 H8 G 13 -5.222 7.214 1.575 137 H1 G 13 H1 G 13 -0.581 5.363 -2.439 138 1H2 G 13 1H2 G 13 -2.980 5.813 -4.901 139 2H2 G 13 2H2 G 13 -1.341 5.342 -4.515 140 1H5* C 14 2H5* C 14 -8.513 1.487 -2.830 141 2H5* C 14 1H5* C 14 -7.342 2.122 -1.656 142 H4* C 14 H4* C 14 -7.276 2.591 -4.660 143 H3* C 14 H3* C 14 -5.651 0.721 -2.853 144 H2* C 14 H2* C 14 -3.763 1.160 -4.343 145 2HO* C 14 2HO* C 14 -5.414 1.313 -6.201 146 H1* C 14 H1* C 14 -4.040 3.867 -4.298 147 1H4 C 14 1H4 C 14 -0.647 2.392 0.907 148 2H4 C 14 2H4 C 14 -2.103 2.474 1.876 149 H5 C 14 H5 C 14 -4.320 2.864 0.886 150 H6 C 14 H6 C 14 -5.536 3.132 -1.209 151 1H5* C 15 1H5* C 15 -4.791 -0.194 -6.925 152 2H5* C 15 2H5* C 15 -4.808 -1.946 -7.210 153 H4* C 15 H4* C 15 -2.701 -0.890 -7.968 154 H3* C 15 H3* C 15 -2.456 -2.826 -5.597 155 H2* C 15 H2* C 15 -0.031 -2.501 -5.848 156 2HO* C 15 2HO* C 15 -0.444 -2.209 -8.294 157 H1* C 15 H1* C 15 -0.195 0.206 -5.804 158 1H4 C 15 1H4 C 15 -0.345 -1.444 0.348 159 2H4 C 15 2H4 C 15 -2.089 -1.599 0.295 160 H5 C 15 H5 C 15 -3.373 -1.284 -1.779 161 H6 C 15 H6 C 15 -3.203 -0.884 -4.176 162 1H5* A 16 1H5* A 16 0.453 -3.716 -8.337 163 2H5* A 16 2H5* A 16 0.746 -5.453 -8.557 164 H4* A 16 H4* A 16 2.778 -4.235 -7.835 165 H3* A 16 H3* A 16 1.643 -6.215 -5.774 166 H2* A 16 H2* A 16 3.719 -5.752 -4.555 167 2HO* A 16 2HO* A 16 4.949 -5.606 -6.619 168 H1* A 16 H1* A 16 3.492 -3.028 -4.807 169 H8 A 16 H8 A 16 -0.087 -3.937 -4.536 170 1H6 A 16 1H6 A 16 0.795 -4.794 1.534 171 2H6 A 16 2H6 A 16 -0.396 -4.691 0.257 172 H2 A 16 H2 A 16 4.802 -4.544 -0.415 173 1H5* G 17 1H5* G 17 5.734 -7.562 -6.721 174 2H5* G 17 2H5* G 17 5.735 -9.333 -6.841 175 H4* G 17 H4* G 17 7.413 -8.518 -5.224 176 H3* G 17 H3* G 17 5.059 -10.062 -3.995 177 H2* G 17 H2* G 17 6.319 -9.912 -1.907 178 2HO* G 17 2HO* G 17 8.389 -10.215 -3.120 179 H1* G 17 H1* G 17 6.895 -7.232 -2.184 180 H8 G 17 H8 G 17 3.499 -7.378 -3.676 181 H1 G 17 H1 G 17 3.387 -8.077 2.694 182 1H2 G 17 1H2 G 17 5.419 -8.516 3.443 183 2H2 G 17 2H2 G 17 6.801 -8.589 2.373 184 1H5* C 18 2H5* C 18 8.261 -12.548 -2.598 185 2H5* C 18 1H5* C 18 7.746 -14.230 -2.840 186 H4* C 18 H4* C 18 8.142 -13.748 -0.460 187 H3* C 18 H3* C 18 5.212 -14.239 -1.229 188 H2* C 18 H2* C 18 4.737 -14.096 1.160 189 2HO* C 18 2HO* C 18 6.958 -15.171 1.535 190 H1* C 18 H1* C 18 6.190 -11.807 1.563 191 1H4 C 18 1H4 C 18 0.870 -9.774 -1.817 192 2H4 C 18 2H4 C 18 0.401 -9.789 -0.130 193 H5 C 18 H5 C 18 3.024 -10.685 -2.592 194 H6 C 18 H6 C 18 5.120 -11.706 -1.870 195 1H5* C 19 1H5* C 19 5.918 -17.112 1.995 196 2H5* C 19 2H5* C 19 5.178 -18.646 1.492 197 H4* C 19 H4* C 19 4.264 -17.871 3.641 198 H3* C 19 H3* C 19 2.286 -17.670 1.312 199 H2* C 19 H2* C 19 0.637 -17.187 3.027 200 2HO* C 19 2HO* C 19 1.762 -18.727 4.551 201 H1* C 19 H1* C 19 2.240 -15.314 4.256 202 1H4 C 19 1H4 C 19 -1.011 -12.059 -0.128 203 2H4 C 19 2H4 C 19 0.193 -12.424 -1.347 204 H5 C 19 H5 C 19 2.044 -14.001 -0.936 205 H6 C 19 H6 C 19 3.093 -15.433 0.738 206 H3T C 19 H3T C 19 3.157 -19.763 1.990 207 1HC CH3 8 1HC CH3 8 -4.981 10.116 -6.832 208 2HC CH3 8 2HC CH3 8 -4.065 11.531 -6.306 209 3HC CH3 8 3HC CH3 8 -3.978 10.028 -5.382 Start of MODEL 20 1 1H5* G 1 1H5* G 1 -10.532 -7.969 1.904 2 2H5* G 1 2H5* G 1 -9.712 -6.661 2.779 3 H4* G 1 H4* G 1 -10.021 -8.668 4.189 4 H3* G 1 H3* G 1 -7.119 -7.973 3.468 5 H2* G 1 H2* G 1 -6.500 -9.793 4.982 6 2HO* G 1 2HO* G 1 -8.299 -9.242 6.470 7 H1* G 1 H1* G 1 -8.245 -11.596 3.901 8 H8 G 1 H8 G 1 -7.633 -9.945 0.755 9 H1 G 1 H1 G 1 -2.208 -12.579 2.921 10 1H2 G 1 1H2 G 1 -3.898 -12.789 5.941 11 2H2 G 1 2H2 G 1 -2.414 -13.077 5.063 12 H5T G 1 H5T G 1 -8.316 -8.502 1.150 13 1H5* G 2 2H5* G 2 -6.966 -8.243 7.692 14 2H5* G 2 1H5* G 2 -6.102 -6.834 8.340 15 H4* G 2 H4* G 2 -5.046 -8.954 9.030 16 H3* G 2 H3* G 2 -3.413 -7.193 7.122 17 H2* G 2 H2* G 2 -1.626 -8.841 7.377 18 2HO* G 2 2HO* G 2 -3.230 -9.595 9.560 19 H1* G 2 H1* G 2 -3.211 -11.001 6.899 20 H8 G 2 H8 G 2 -4.984 -8.525 4.798 21 H1 G 2 H1 G 2 0.693 -10.151 2.306 22 1H2 G 2 1H2 G 2 1.913 -11.200 3.824 23 2H2 G 2 2H2 G 2 1.329 -11.470 5.451 24 1H5* C 3 1H5* C 3 -0.603 -8.289 9.995 25 2H5* C 3 2H5* C 3 0.276 -6.844 10.533 26 H4* C 3 H4* C 3 1.812 -8.539 9.629 27 H3* C 3 H3* C 3 1.527 -5.998 7.929 28 H2* C 3 H2* C 3 3.299 -6.949 6.536 29 2HO* C 3 2HO* C 3 4.273 -7.911 8.602 30 H1* C 3 H1* C 3 2.139 -9.419 6.337 31 1H4 C 3 1H4 C 3 -0.476 -6.093 1.602 32 2H4 C 3 2H4 C 3 -1.753 -5.525 2.656 33 H5 C 3 H5 C 3 -1.821 -6.089 5.055 34 H6 C 3 H6 C 3 -0.610 -7.183 6.867 35 1H5* U 4 1H5* U 4 5.663 -6.731 8.343 36 2H5* U 4 2H5* U 4 6.544 -5.210 8.587 37 H4* U 4 H4* U 4 7.339 -6.420 6.589 38 H3* U 4 H3* U 4 5.865 -3.785 6.018 39 H2* U 4 H2* U 4 6.551 -4.145 3.699 40 2HO* U 4 2HO* U 4 8.661 -5.049 4.424 41 H1* U 4 H1* U 4 5.759 -6.776 3.640 42 H3 U 4 H3 U 4 2.475 -4.545 1.430 43 H5 U 4 H5 U 4 1.621 -3.876 5.500 44 H6 U 4 H6 U 4 3.743 -4.934 6.041 45 1H5* G 5 1H5* G 5 9.510 -3.561 3.767 46 2H5* G 5 2H5* G 5 10.218 -1.962 4.072 47 H4* G 5 H4* G 5 9.940 -2.351 1.666 48 H3* G 5 H3* G 5 7.992 -0.263 2.805 49 H2* G 5 H2* G 5 7.402 0.132 0.481 50 2HO* G 5 2HO* G 5 9.015 0.032 -0.880 51 H1* G 5 H1* G 5 7.382 -2.572 -0.222 52 H8 G 5 H8 G 5 5.762 -2.332 3.160 53 H1 G 5 H1 G 5 1.940 -0.392 -1.613 54 1H2 G 5 1H2 G 5 4.841 -0.457 -3.515 55 2H2 G 5 2H2 G 5 3.116 -0.166 -3.475 56 1H5* G 6 2H5* G 6 10.394 1.262 -0.498 57 2H5* G 6 1H5* G 6 10.752 2.992 -0.319 58 H4* G 6 H4* G 6 9.650 2.440 -2.484 59 H3* G 6 H3* G 6 8.046 4.214 -0.555 60 H2* G 6 H2* G 6 6.450 4.420 -2.378 61 2HO* G 6 2HO* G 6 7.113 4.290 -4.388 62 H1* G 6 H1* G 6 6.496 1.736 -3.065 63 H8 G 6 H8 G 6 6.705 1.924 0.705 64 H1 G 6 H1 G 6 0.788 2.845 -1.591 65 1H2 G 6 1H2 G 6 0.868 3.122 -3.788 66 2H2 G 6 2H2 G 6 2.385 3.142 -4.659 67 1H5* C 7 2H5* C 7 8.687 5.603 -4.623 68 2H5* C 7 1H5* C 7 8.713 7.363 -4.857 69 H4* C 7 H4* C 7 7.065 6.153 -6.314 70 H3* C 7 H3* C 7 6.008 8.236 -4.327 71 H2* C 7 H2* C 7 3.793 7.801 -5.269 72 2HO* C 7 2HO* C 7 5.123 7.275 -7.427 73 H1* C 7 H1* C 7 3.964 5.093 -5.084 74 1H4 C 7 1H4 C 7 3.629 7.125 1.222 75 2H4 C 7 2H4 C 7 2.004 6.712 0.722 76 H5 C 7 H5 C 7 5.551 6.975 -0.317 77 H6 C 7 H6 C 7 6.211 6.544 -2.624 78 1H5* +U 8 1H5* +U 8 4.122 8.639 -7.793 79 2H5* +U 8 2H5* +U 8 3.713 10.275 -8.347 80 H4* +U 8 H4* +U 8 1.728 8.791 -7.901 81 H3* +U 8 H3* +U 8 2.032 11.388 -6.302 82 H2* +U 8 H2* +U 8 -0.105 10.853 -5.274 83 H1* +U 8 H1* +U 8 0.492 8.233 -4.740 84 H3 +U 8 H3 +U 8 0.973 10.342 -0.743 85 H5 +U 8 H5 +U 8 4.546 11.193 -2.809 86 H6 +U 8 H6 +U 8 3.557 10.174 -4.783 87 1H5* G 9 1H5* G 9 -1.896 11.174 -7.481 88 2H5* G 9 2H5* G 9 -1.861 11.800 -9.141 89 H4* G 9 H4* G 9 -4.083 12.017 -7.997 90 H3* G 9 H3* G 9 -3.134 13.900 -9.736 91 H2* G 9 H2* G 9 -1.841 15.075 -7.978 92 2HO* G 9 2HO* G 9 -4.417 16.280 -8.308 93 H1* G 9 H1* G 9 -4.431 15.016 -6.345 94 H8 G 9 H8 G 9 -0.581 15.365 -6.353 95 H1 G 9 H1 G 9 -3.406 16.291 -0.671 96 1H2 G 9 1H2 G 9 -6.280 15.231 -2.310 97 2H2 G 9 2H2 G 9 -5.565 15.809 -0.822 98 1H5* U 10 1H5* U 10 -8.313 11.902 -8.056 99 2H5* U 10 2H5* U 10 -7.750 13.242 -7.036 100 H4* U 10 H4* U 10 -8.586 11.275 -5.745 101 H3* U 10 H3* U 10 -6.320 12.731 -5.011 102 H2* U 10 H2* U 10 -4.775 11.136 -6.084 103 2HO* U 10 2HO* U 10 -5.253 10.198 -3.416 104 H1* U 10 H1* U 10 -6.556 8.973 -4.837 105 H3 U 10 H3 U 10 -4.321 5.458 -6.443 106 H5 U 10 H5 U 10 -3.325 8.481 -9.207 107 H6 U 10 H6 U 10 -4.725 10.004 -7.932 108 1H5* U 11 1H5* U 11 -5.832 9.972 -1.089 109 2H5* U 11 2H5* U 11 -6.847 11.034 -0.094 110 H4* U 11 H4* U 11 -4.790 10.458 1.099 111 H3* U 11 H3* U 11 -5.667 13.072 1.004 112 H2* U 11 H2* U 11 -4.351 13.556 -1.041 113 2HO* U 11 2HO* U 11 -2.728 14.236 1.222 114 H1* U 11 H1* U 11 -2.054 12.215 0.471 115 H3 U 11 H3 U 11 0.958 13.200 -2.676 116 H5 U 11 H5 U 11 -2.455 12.254 -4.954 117 H6 U 11 H6 U 11 -3.677 11.973 -2.870 118 1H5* C 12 1H5* C 12 -6.118 11.030 2.550 119 2H5* C 12 2H5* C 12 -6.892 10.735 4.119 120 H4* C 12 H4* C 12 -6.096 8.640 3.108 121 H3* C 12 H3* C 12 -5.656 9.166 5.781 122 H2* C 12 H2* C 12 -3.495 10.300 5.209 123 2HO* C 12 2HO* C 12 -2.847 7.594 5.877 124 H1* C 12 H1* C 12 -3.040 7.712 3.655 125 1H4 C 12 1H4 C 12 2.657 10.311 2.620 126 2H4 C 12 2H4 C 12 1.926 11.594 1.683 127 H5 C 12 H5 C 12 -0.511 11.866 1.515 128 H6 C 12 H6 C 12 -2.666 10.959 2.198 129 1H5* G 13 1H5* G 13 -7.817 7.651 2.694 130 2H5* G 13 2H5* G 13 -8.126 6.010 2.094 131 H4* G 13 H4* G 13 -7.574 7.846 0.365 132 H3* G 13 H3* G 13 -5.919 5.251 0.405 133 H2* G 13 H2* G 13 -4.994 6.131 -1.690 134 2HO* G 13 2HO* G 13 -6.821 7.016 -2.637 135 H1* G 13 H1* G 13 -4.574 8.663 -0.638 136 H8 G 13 H8 G 13 -3.723 6.748 2.320 137 H1 G 13 H1 G 13 0.517 5.716 -2.373 138 1H2 G 13 1H2 G 13 -1.896 7.153 -4.409 139 2H2 G 13 2H2 G 13 -0.305 6.436 -4.296 140 1H5* C 14 2H5* C 14 -7.203 5.243 -3.492 141 2H5* C 14 1H5* C 14 -7.733 3.619 -3.975 142 H4* C 14 H4* C 14 -5.833 4.419 -5.335 143 H3* C 14 H3* C 14 -5.215 2.049 -3.483 144 H2* C 14 H2* C 14 -3.045 2.002 -4.607 145 2HO* C 14 2HO* C 14 -2.924 2.678 -6.609 146 H1* C 14 H1* C 14 -2.624 4.712 -4.408 147 1H4 C 14 1H4 C 14 -0.156 2.247 0.910 148 2H4 C 14 2H4 C 14 -1.686 2.437 1.738 149 H5 C 14 H5 C 14 -3.711 3.254 0.593 150 H6 C 14 H6 C 14 -4.630 3.936 -1.563 151 1H5* C 15 1H5* C 15 -3.962 1.421 -7.526 152 2H5* C 15 2H5* C 15 -4.124 -0.268 -8.046 153 H4* C 15 H4* C 15 -1.815 0.584 -8.323 154 H3* C 15 H3* C 15 -2.165 -1.612 -6.202 155 H2* C 15 H2* C 15 0.282 -1.589 -6.092 156 2HO* C 15 2HO* C 15 0.402 -1.172 -8.474 157 H1* C 15 H1* C 15 0.453 1.141 -5.888 158 1H4 C 15 1H4 C 15 -0.196 -0.782 0.127 159 2H4 C 15 2H4 C 15 -1.932 -0.935 -0.052 160 H5 C 15 H5 C 15 -3.062 -0.644 -2.223 161 H6 C 15 H6 C 15 -2.726 -0.098 -4.576 162 1H5* A 16 1H5* A 16 1.012 -2.850 -8.757 163 2H5* A 16 2H5* A 16 0.865 -4.588 -9.087 164 H4* A 16 H4* A 16 3.057 -4.031 -8.111 165 H3* A 16 H3* A 16 1.223 -5.652 -6.250 166 H2* A 16 H2* A 16 3.214 -5.823 -4.838 167 2HO* A 16 2HO* A 16 4.707 -6.087 -6.602 168 H1* A 16 H1* A 16 3.816 -3.142 -5.011 169 H8 A 16 H8 A 16 0.046 -3.367 -5.069 170 1H6 A 16 1H6 A 16 -0.744 -3.711 -0.274 171 2H6 A 16 2H6 A 16 0.325 -3.845 1.106 172 H2 A 16 H2 A 16 4.461 -4.307 -0.499 173 1H5* G 17 2H5* G 17 4.842 -8.214 -7.306 174 2H5* G 17 1H5* G 17 4.327 -9.913 -7.314 175 H4* G 17 H4* G 17 6.254 -9.475 -5.797 176 H3* G 17 H3* G 17 3.644 -10.377 -4.447 177 H2* G 17 H2* G 17 5.003 -10.496 -2.410 178 2HO* G 17 2HO* G 17 6.903 -11.191 -3.868 179 H1* G 17 H1* G 17 6.121 -8.019 -2.759 180 H8 G 17 H8 G 17 2.716 -7.559 -4.230 181 H1 G 17 H1 G 17 2.630 -7.842 2.174 182 1H2 G 17 1H2 G 17 5.873 -9.023 1.839 183 2H2 G 17 2H2 G 17 4.566 -8.601 2.922 184 1H5* C 18 1H5* C 18 6.740 -12.766 -3.004 185 2H5* C 18 2H5* C 18 6.264 -14.465 -2.811 186 H4* C 18 H4* C 18 7.052 -13.435 -0.691 187 H3* C 18 H3* C 18 4.122 -14.328 -0.810 188 H2* C 18 H2* C 18 3.969 -13.661 1.531 189 2HO* C 18 2HO* C 18 6.801 -13.556 1.287 190 H1* C 18 H1* C 18 5.176 -11.231 1.199 191 1H4 C 18 1H4 C 18 -0.726 -10.495 -1.718 192 2H4 C 18 2H4 C 18 -0.964 -10.119 -0.026 193 H5 C 18 H5 C 18 1.434 -11.284 -2.599 194 H6 C 18 H6 C 18 3.701 -11.942 -1.990 195 1H5* C 19 2H5* C 19 5.530 -15.765 2.840 196 2H5* C 19 1H5* C 19 5.001 -17.439 3.110 197 H4* C 19 H4* C 19 4.203 -15.945 4.896 198 H3* C 19 H3* C 19 2.027 -17.012 3.029 199 H2* C 19 H2* C 19 0.436 -15.977 4.548 200 2HO* C 19 2HO* C 19 2.657 -15.127 6.126 201 H1* C 19 H1* C 19 1.717 -13.574 4.527 202 1H4 C 19 1H4 C 19 -1.915 -13.271 -0.658 203 2H4 C 19 2H4 C 19 -0.714 -14.112 -1.613 204 H5 C 19 H5 C 19 1.388 -14.950 -0.633 205 H6 C 19 H6 C 19 2.622 -15.244 1.451 206 H3T C 19 H3T C 19 2.571 -17.606 5.759 207 1HC CH3 8 1HC CH3 8 -1.535 9.139 -4.766 208 2HC CH3 8 2HC CH3 8 -2.302 8.222 -6.065 209 3HC CH3 8 3HC CH3 8 -2.556 9.965 -5.945 Start of MODEL 21 1 1H5* G 1 1H5* G 1 -9.105 -6.941 2.474 2 2H5* G 1 2H5* G 1 -8.249 -7.967 1.305 3 H4* G 1 H4* G 1 -9.563 -8.949 3.865 4 H3* G 1 H3* G 1 -6.639 -8.295 3.226 5 H2* G 1 H2* G 1 -6.034 -10.213 4.621 6 2HO* G 1 2HO* G 1 -7.858 -9.779 6.120 7 H1* G 1 H1* G 1 -7.680 -11.949 3.367 8 H8 G 1 H8 G 1 -7.244 -9.757 0.474 9 H1 G 1 H1 G 1 -1.737 -12.678 1.962 10 1H2 G 1 1H2 G 1 -1.871 -13.555 3.988 11 2H2 G 1 2H2 G 1 -3.320 -13.419 4.959 12 H5T G 1 H5T G 1 -10.301 -9.187 1.229 13 1H5* G 2 2H5* G 2 -6.537 -9.056 7.394 14 2H5* G 2 1H5* G 2 -5.765 -7.674 8.198 15 H4* G 2 H4* G 2 -4.648 -9.785 8.783 16 H3* G 2 H3* G 2 -3.009 -7.859 7.048 17 H2* G 2 H2* G 2 -1.175 -9.453 7.283 18 2HO* G 2 2HO* G 2 -1.842 -9.914 9.558 19 H1* G 2 H1* G 2 -2.675 -11.653 6.662 20 H8 G 2 H8 G 2 -4.384 -9.111 4.572 21 H1 G 2 H1 G 2 1.403 -10.630 2.276 22 1H2 G 2 1H2 G 2 2.557 -11.737 3.805 23 2H2 G 2 2H2 G 2 1.904 -12.065 5.395 24 1H5* C 3 2H5* C 3 -0.258 -8.558 10.183 25 2H5* C 3 1H5* C 3 0.433 -6.998 10.674 26 H4* C 3 H4* C 3 2.179 -8.529 9.871 27 H3* C 3 H3* C 3 1.624 -6.113 8.061 28 H2* C 3 H2* C 3 3.512 -6.897 6.722 29 2HO* C 3 2HO* C 3 4.666 -7.606 8.724 30 H1* C 3 H1* C 3 2.655 -9.489 6.600 31 1H4 C 3 1H4 C 3 -0.305 -6.627 1.763 32 2H4 C 3 2H4 C 3 -1.642 -6.174 2.798 33 H5 C 3 H5 C 3 -1.641 -6.632 5.220 34 H6 C 3 H6 C 3 -0.324 -7.531 7.065 35 1H5* U 4 1H5* U 4 5.911 -6.077 8.685 36 2H5* U 4 2H5* U 4 6.413 -4.390 8.916 37 H4* U 4 H4* U 4 7.581 -5.446 7.015 38 H3* U 4 H3* U 4 5.595 -3.232 6.238 39 H2* U 4 H2* U 4 6.540 -3.493 3.991 40 2HO* U 4 2HO* U 4 8.719 -3.833 4.637 41 H1* U 4 H1* U 4 6.307 -6.226 3.996 42 H3 U 4 H3 U 4 2.796 -4.730 1.516 43 H5 U 4 H5 U 4 1.553 -4.196 5.505 44 H6 U 4 H6 U 4 3.797 -4.812 6.207 45 1H5* G 5 1H5* G 5 9.418 -2.195 4.562 46 2H5* G 5 2H5* G 5 9.639 -0.435 4.538 47 H4* G 5 H4* G 5 9.755 -1.496 2.276 48 H3* G 5 H3* G 5 7.418 0.452 2.728 49 H2* G 5 H2* G 5 7.065 0.193 0.325 50 2HO* G 5 2HO* G 5 8.758 -0.147 -0.887 51 H1* G 5 H1* G 5 7.349 -2.559 0.363 52 H8 G 5 H8 G 5 5.533 -1.854 3.542 53 H1 G 5 H1 G 5 1.817 -1.072 -1.627 54 1H2 G 5 1H2 G 5 4.804 -1.219 -3.386 55 2H2 G 5 2H2 G 5 3.066 -1.025 -3.453 56 1H5* G 6 1H5* G 6 9.863 1.494 -0.695 57 2H5* G 6 2H5* G 6 9.936 3.245 -0.978 58 H4* G 6 H4* G 6 9.125 1.927 -2.948 59 H3* G 6 H3* G 6 7.168 3.946 -1.707 60 H2* G 6 H2* G 6 5.718 3.391 -3.605 61 2HO* G 6 2HO* G 6 7.586 3.185 -5.078 62 H1* G 6 H1* G 6 5.959 0.690 -3.279 63 H8 G 6 H8 G 6 6.255 1.872 0.248 64 H1 G 6 H1 G 6 0.273 2.352 -2.005 65 1H2 G 6 1H2 G 6 0.277 2.149 -4.208 66 2H2 G 6 2H2 G 6 1.745 1.819 -5.101 67 1H5* C 7 1H5* C 7 7.346 4.894 -5.854 68 2H5* C 7 2H5* C 7 7.176 6.640 -6.127 69 H4* C 7 H4* C 7 5.350 5.266 -7.155 70 H3* C 7 H3* C 7 4.572 7.296 -4.988 71 H2* C 7 H2* C 7 2.259 6.665 -5.452 72 2HO* C 7 2HO* C 7 2.914 6.387 -7.827 73 H1* C 7 H1* C 7 2.709 3.973 -5.358 74 1H4 C 7 1H4 C 7 3.260 5.897 0.949 75 2H4 C 7 2H4 C 7 1.547 5.701 0.648 76 H5 C 7 H5 C 7 4.942 5.696 -0.846 77 H6 C 7 H6 C 7 5.252 5.301 -3.234 78 1H5* +U 8 1H5* +U 8 1.655 9.221 -8.753 79 2H5* +U 8 2H5* +U 8 1.314 7.546 -8.270 80 H4* +U 8 H4* +U 8 -0.738 8.940 -8.427 81 H3* +U 8 H3* +U 8 0.651 10.597 -6.257 82 H2* +U 8 H2* +U 8 -1.540 10.940 -5.273 83 H1* +U 8 H1* +U 8 -2.346 8.319 -5.451 84 H3 +U 8 H3 +U 8 -1.215 8.745 -1.077 85 H5 +U 8 H5 +U 8 2.478 8.356 -3.073 86 H6 +U 8 H6 +U 8 1.272 8.516 -5.176 87 1H5* G 9 2H5* G 9 -2.115 13.243 -7.412 88 2H5* G 9 1H5* G 9 -1.567 14.296 -8.732 89 H4* G 9 H4* G 9 -2.994 15.470 -7.070 90 H3* G 9 H3* G 9 -0.792 16.670 -8.187 91 H2* G 9 H2* G 9 0.740 15.788 -6.451 92 2HO* G 9 2HO* G 9 -0.188 18.395 -5.714 93 H1* G 9 H1* G 9 -1.331 16.817 -4.439 94 H8 G 9 H8 G 9 1.391 14.109 -5.167 95 H1 G 9 H1 G 9 0.172 15.299 1.018 96 1H2 G 9 1H2 G 9 -1.493 16.755 1.184 97 2H2 G 9 2H2 G 9 -2.286 17.416 -0.227 98 1H5* U 10 2H5* U 10 -5.985 18.250 -5.988 99 2H5* U 10 1H5* U 10 -4.543 18.347 -4.957 100 H4* U 10 H4* U 10 -6.463 17.131 -3.914 101 H3* U 10 H3* U 10 -3.807 16.316 -3.664 102 H2* U 10 H2* U 10 -3.953 14.655 -5.461 103 2HO* U 10 2HO* U 10 -4.250 12.633 -4.331 104 H1* U 10 H1* U 10 -6.687 13.896 -4.315 105 H3 U 10 H3 U 10 -7.343 10.708 -7.392 106 H5 U 10 H5 U 10 -5.266 13.653 -9.573 107 H6 U 10 H6 U 10 -5.123 14.959 -7.528 108 1H5* U 11 2H5* U 11 -6.273 14.014 -0.008 109 2H5* U 11 1H5* U 11 -6.239 15.310 1.204 110 H4* U 11 H4* U 11 -5.712 13.164 2.237 111 H3* U 11 H3* U 11 -4.161 15.329 2.836 112 H2* U 11 H2* U 11 -2.700 14.927 0.849 113 2HO* U 11 2HO* U 11 -1.536 13.786 3.206 114 H1* U 11 H1* U 11 -2.515 12.080 1.962 115 H3 U 11 H3 U 11 0.853 11.411 -1.003 116 H5 U 11 H5 U 11 -2.479 12.403 -3.383 117 H6 U 11 H6 U 11 -3.669 12.972 -1.337 118 1H5* C 12 2H5* C 12 -6.855 13.140 3.861 119 2H5* C 12 1H5* C 12 -7.481 11.939 5.008 120 H4* C 12 H4* C 12 -7.208 11.315 2.474 121 H3* C 12 H3* C 12 -6.737 9.595 4.872 122 H2* C 12 H2* C 12 -4.810 8.591 3.946 123 2HO* C 12 2HO* C 12 -6.465 8.016 1.693 124 H1* C 12 H1* C 12 -5.363 9.791 1.208 125 1H4 C 12 1H4 C 12 1.168 9.275 2.435 126 2H4 C 12 2H4 C 12 0.886 8.749 0.790 127 H5 C 12 H5 C 12 -0.661 9.944 3.935 128 H6 C 12 H6 C 12 -3.068 10.302 4.087 129 1H5* G 13 1H5* G 13 -9.058 8.532 1.017 130 2H5* G 13 2H5* G 13 -9.951 7.008 0.836 131 H4* G 13 H4* G 13 -8.573 7.614 -1.163 132 H3* G 13 H3* G 13 -7.740 5.050 0.313 133 H2* G 13 H2* G 13 -6.161 4.756 -1.477 134 2HO* G 13 2HO* G 13 -7.450 4.999 -3.249 135 H1* G 13 H1* G 13 -5.734 7.562 -1.909 136 H8 G 13 H8 G 13 -5.127 6.652 1.697 137 H1 G 13 H1 G 13 -0.224 5.214 -2.170 138 1H2 G 13 1H2 G 13 -2.465 5.899 -4.726 139 2H2 G 13 2H2 G 13 -0.858 5.368 -4.283 140 1H5* C 14 1H5* C 14 -8.136 1.396 -3.297 141 2H5* C 14 2H5* C 14 -7.020 1.975 -2.044 142 H4* C 14 H4* C 14 -6.823 2.603 -5.013 143 H3* C 14 H3* C 14 -5.283 0.619 -3.251 144 H2* C 14 H2* C 14 -3.338 1.126 -4.645 145 2HO* C 14 2HO* C 14 -4.855 1.370 -6.567 146 H1* C 14 H1* C 14 -3.598 3.827 -4.446 147 1H4 C 14 1H4 C 14 -1.911 2.026 1.698 148 2H4 C 14 2H4 C 14 -0.416 2.033 0.787 149 H5 C 14 H5 C 14 -4.087 2.503 0.651 150 H6 C 14 H6 C 14 -5.219 2.910 -1.469 151 1H5* C 15 1H5* C 15 -4.348 -0.126 -7.348 152 2H5* C 15 2H5* C 15 -4.301 -1.861 -7.717 153 H4* C 15 H4* C 15 -2.201 -0.685 -8.336 154 H3* C 15 H3* C 15 -2.000 -2.792 -6.113 155 H2* C 15 H2* C 15 0.419 -2.385 -6.199 156 2HO* C 15 2HO* C 15 0.195 -1.975 -8.622 157 H1* C 15 H1* C 15 0.189 0.313 -5.998 158 1H4 C 15 1H4 C 15 -1.906 -1.901 -0.108 159 2H4 C 15 2H4 C 15 -0.176 -1.671 0.035 160 H5 C 15 H5 C 15 -3.112 -1.497 -2.214 161 H6 C 15 H6 C 15 -2.852 -0.960 -4.576 162 1H5* A 16 1H5* A 16 1.182 -3.472 -8.674 163 2H5* A 16 2H5* A 16 1.409 -5.206 -8.983 164 H4* A 16 H4* A 16 3.431 -4.177 -8.017 165 H3* A 16 H3* A 16 1.984 -6.154 -6.161 166 H2* A 16 H2* A 16 3.936 -5.873 -4.714 167 2HO* A 16 2HO* A 16 5.433 -5.788 -6.547 168 H1* A 16 H1* A 16 3.948 -3.130 -4.896 169 H8 A 16 H8 A 16 0.298 -3.947 -5.001 170 1H6 A 16 1H6 A 16 -0.488 -4.571 -0.241 171 2H6 A 16 2H6 A 16 0.570 -4.592 1.152 172 H2 A 16 H2 A 16 4.752 -4.460 -0.400 173 1H5* G 17 2H5* G 17 6.165 -7.648 -6.699 174 2H5* G 17 1H5* G 17 6.055 -9.410 -6.884 175 H4* G 17 H4* G 17 7.623 -8.768 -5.087 176 H3* G 17 H3* G 17 5.059 -10.176 -4.149 177 H2* G 17 H2* G 17 6.095 -10.169 -1.941 178 2HO* G 17 2HO* G 17 8.243 -10.640 -2.890 179 H1* G 17 H1* G 17 6.934 -7.541 -2.078 180 H8 G 17 H8 G 17 3.643 -7.523 -3.862 181 H1 G 17 H1 G 17 3.039 -7.891 2.508 182 1H2 G 17 1H2 G 17 6.431 -8.606 2.462 183 2H2 G 17 2H2 G 17 4.981 -8.420 3.421 184 1H5* C 18 2H5* C 18 8.149 -12.634 -2.376 185 2H5* C 18 1H5* C 18 7.665 -14.321 -2.643 186 H4* C 18 H4* C 18 7.928 -13.848 -0.248 187 H3* C 18 H3* C 18 5.042 -14.336 -1.169 188 H2* C 18 H2* C 18 4.440 -14.194 1.192 189 2HO* C 18 2HO* C 18 6.656 -15.268 1.666 190 H1* C 18 H1* C 18 5.885 -11.914 1.681 191 1H4 C 18 1H4 C 18 0.235 -9.768 -0.276 192 2H4 C 18 2H4 C 18 0.737 -9.861 -1.950 193 H5 C 18 H5 C 18 2.884 -10.858 -2.628 194 H6 C 18 H6 C 18 4.930 -11.904 -1.810 195 1H5* C 19 2H5* C 19 5.621 -16.999 2.116 196 2H5* C 19 1H5* C 19 4.861 -18.565 1.765 197 H4* C 19 H4* C 19 3.930 -17.539 3.802 198 H3* C 19 H3* C 19 1.997 -17.602 1.428 199 H2* C 19 H2* C 19 0.318 -16.885 3.033 200 2HO* C 19 2HO* C 19 2.350 -17.018 5.035 201 H1* C 19 H1* C 19 1.905 -14.877 4.032 202 1H4 C 19 1H4 C 19 -1.080 -12.151 -0.859 203 2H4 C 19 2H4 C 19 0.068 -12.818 -2.001 204 H5 C 19 H5 C 19 1.868 -14.356 -1.311 205 H6 C 19 H6 C 19 2.834 -15.555 0.583 206 H3T C 19 H3T C 19 1.989 -19.150 3.809 207 1HC CH3 8 1HC CH3 8 -3.748 10.280 -5.176 208 2HC CH3 8 2HC CH3 8 -4.704 10.473 -6.648 209 3HC CH3 8 3HC CH3 8 -3.765 11.831 -6.023
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