NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
9415 | 1nxr | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H5* C 1 1H5' C5' 1 -14.142 -0.374 -8.551 2 2H5* C 1 2H5' C5' 1 -14.250 -0.998 -6.890 3 H4* C 1 H4' C5' 1 -13.399 -2.678 -8.618 4 H3* C 1 H3' C5' 1 -12.231 -2.026 -6.002 5 1H2* C 1 1H2' C5' 1 -10.201 -3.706 -7.093 6 2H2* C 1 2H2' C5' 1 -10.133 -1.964 -6.639 7 H1* C 1 H1' C5' 1 -10.696 -3.210 -9.341 8 1H4 C 1 1H4 C5' 1 -5.563 1.124 -8.604 9 2H4 C 1 2H4 C5' 1 -4.892 -0.347 -9.282 10 H5 C 1 H5 C5' 1 -7.986 1.324 -8.027 11 H6 C 1 H6 C5' 1 -10.120 0.086 -8.021 12 H5T C 1 H5' C5' 1 -12.251 -0.002 -6.462 13 1H5* A 2 1H5' A 2 -11.113 -6.502 -7.145 14 2H5* A 2 2H5' A 2 -11.475 -7.422 -5.670 15 H4* A 2 H4' A 2 -9.402 -8.158 -6.721 16 H3* A 2 H3' A 2 -9.653 -7.400 -3.923 17 1H2* A 2 1H2' A 2 -6.818 -7.227 -4.076 18 2H2* A 2 2H2' A 2 -7.937 -5.843 -3.991 19 H1* A 2 H1' A 2 -6.609 -7.058 -6.480 20 H8 A 2 H8 A 2 -8.231 -3.783 -5.280 21 1H6 A 2 1H6 A 2 -2.866 -1.135 -7.049 22 2H6 A 2 2H6 A 2 -4.494 -0.811 -6.476 23 H2 A 2 H2 A 2 -2.410 -5.535 -7.367 24 1H5* G 3 1H5' G 3 -5.568 -11.360 -3.123 25 2H5* G 3 2H5' G 3 -5.938 -10.756 -4.739 26 H4* G 3 H4' G 3 -3.619 -10.460 -4.576 27 H3* G 3 H3' G 3 -4.157 -9.940 -1.706 28 1H2* G 3 1H2' G 3 -1.828 -8.355 -2.167 29 2H2* G 3 2H2' G 3 -3.441 -7.907 -1.659 30 H1* G 3 H1' G 3 -2.256 -8.274 -4.452 31 H8 G 3 H8 G 3 -4.983 -6.195 -2.790 32 H1 G 3 H1 G 3 0.113 -2.763 -4.656 33 1H2 G 3 1H2 G 3 1.508 -5.905 -5.275 34 2H2 G 3 2H2 G 3 1.775 -4.177 -5.187 35 1H5* T 4 1H5' T 4 0.609 -10.463 -2.831 36 2H5* T 4 2H5' T 4 1.363 -11.059 -1.352 37 H4* T 4 H4' T 4 2.546 -9.179 -2.442 38 H3* T 4 H3' T 4 1.512 -9.040 0.414 39 1H2* T 4 1H2' T 4 3.155 -6.731 0.052 40 2H2* T 4 2H2' T 4 1.489 -6.928 0.626 41 H1* T 4 H1' T 4 2.568 -6.413 -2.076 42 H3 T 4 H3 T 4 0.753 -2.273 -1.773 43 1H5M T 4 1H5M T 4 -2.998 -5.911 -0.334 44 2H5M T 4 2H5M T 4 -2.599 -4.791 0.985 45 3H5M T 4 3H5M T 4 -3.372 -4.186 -0.495 46 H6 T 4 H6 T 4 -0.699 -6.732 -0.719 47 1H5* C 5 1H5' C 5 5.997 -7.682 -0.527 48 2H5* C 5 2H5' C 5 7.022 -7.862 0.904 49 H4* C 5 H4' C 5 7.203 -5.626 -0.232 50 H3* C 5 H3' C 5 6.214 -5.905 2.629 51 1H2* C 5 1H2' C 5 6.731 -3.057 2.147 52 2H2* C 5 2H2' C 5 5.301 -3.961 2.714 53 H1* C 5 H1' C 5 6.070 -3.322 -0.142 54 1H4 C 5 1H4 C 5 -0.152 -1.509 1.568 55 2H4 C 5 2H4 C 5 0.704 0.000 1.370 56 H5 C 5 H5 C 5 0.969 -3.679 1.591 57 H6 C 5 H6 C 5 3.140 -4.807 1.109 58 1H5* C 6 1H5' C 6 9.962 -2.439 4.284 59 2H5* C 6 2H5' C 6 9.098 -2.283 2.742 60 H4* C 6 H4' C 6 8.920 -0.224 4.133 61 H3* C 6 H3' C 6 7.414 -2.011 6.069 62 1H2* C 6 1H2' C 6 7.409 0.899 6.282 63 2H2* C 6 2H2' C 6 6.163 -0.356 6.635 64 H1* C 6 H1' C 6 6.711 1.091 4.193 65 1H4 C 6 1H4 C 6 0.424 0.807 4.532 66 2H4 C 6 2H4 C 6 0.435 -0.884 4.929 67 H5 C 6 H5 C 6 2.557 -2.300 4.310 68 H6 C 6 H6 C 6 5.023 -2.021 4.441 69 1H5* T 7 1H5' T 7 9.603 2.173 9.049 70 2H5* T 7 2H5' T 7 9.215 2.051 7.324 71 H4* T 7 H4' T 7 8.194 4.079 8.164 72 H3* T 7 H3' T 7 7.370 2.290 10.341 73 1H2* T 7 1H2' T 7 5.200 4.187 10.227 74 2H2* T 7 2H2' T 7 5.211 2.408 10.200 75 H1* T 7 H1' T 7 5.516 4.421 8.045 76 H3 T 7 H3 T 7 1.034 3.010 7.352 77 1H5M T 7 1H5M T 7 4.215 -1.323 7.359 78 2H5M T 7 2H5M T 7 3.256 -1.260 8.848 79 3H5M T 7 3H5M T 7 2.451 -1.438 7.277 80 H6 T 7 H6 T 7 5.278 0.903 7.996 81 1H5* C 8 1H5' C3' 8 6.115 6.823 13.229 82 2H5* C 8 2H5' C3' 8 5.940 6.775 11.470 83 H4* C 8 H4' C3' 8 3.971 7.677 12.653 84 H3* C 8 H3' C3' 8 3.760 4.885 13.927 85 1H2* C 8 1H2' C3' 8 1.323 5.352 13.759 86 2H2* C 8 2H2' C3' 8 1.681 7.074 13.877 87 H1* C 8 H1' C3' 8 1.317 6.733 11.412 88 1H4 C 8 1H4 C3' 8 0.272 0.374 10.009 89 2H4 C 8 2H4 C3' 8 -1.288 1.160 9.982 90 H5 C 8 H5 C3' 8 2.316 1.491 10.840 91 H6 C 8 H6 C3' 8 3.219 3.596 11.594 92 H3T C 8 HO3' C3' 8 3.357 6.193 15.720 93 1H5* G 1 1H5' G5' 1 -12.403 3.555 10.621 94 2H5* G 1 2H5' G5' 1 -12.450 4.788 9.341 95 H4* G 1 H4' G5' 1 -10.556 5.108 10.987 96 H3* G 1 H3' G5' 1 -10.007 4.617 8.055 97 1H2* G 1 H2' G5' 1 -7.850 4.420 8.434 98 2HO* G 1 HO2' G5' 1 -7.255 6.465 9.137 99 H1* G 1 H1' G5' 1 -8.097 4.283 11.389 100 H8 G 1 H8 G5' 1 -8.346 1.529 8.731 101 H1 G 1 H1 G5' 1 -2.379 2.717 10.800 102 1H2 G 1 1H2 G5' 1 -3.916 5.372 12.485 103 2H2 G 1 2H2 G5' 1 -2.410 4.597 12.045 104 H5T G 1 H5' G5' 1 -12.717 2.683 8.520 105 1H5* A 2 1H5' A 2 -8.003 8.656 9.615 106 2H5* A 2 2H5' A 2 -8.032 9.744 8.221 107 H4* A 2 H4' A 2 -5.884 9.913 9.159 108 H3* A 2 H3' A 2 -5.653 8.014 6.777 109 1H2* A 2 H2' A 2 -3.270 8.580 7.048 110 2HO* A 2 HO2' A 2 -2.603 10.014 8.569 111 H1* A 2 H1' A 2 -3.338 8.072 9.666 112 H8 A 2 H8 A 2 -5.655 5.510 8.418 113 1H6 A 2 1H6 A 2 -0.675 1.994 7.389 114 2H6 A 2 2H6 A 2 -2.422 2.040 7.467 115 H2 A 2 H2 A 2 0.713 6.157 8.322 116 1H5* G 3 1H5' G 3 -2.903 11.686 4.394 117 2H5* G 3 2H5' G 3 -3.000 11.303 6.121 118 H4* G 3 H4' G 3 -0.712 11.322 5.380 119 H3* G 3 H3' G 3 -1.563 9.171 3.405 120 1H2* G 3 H2' G 3 0.700 8.376 3.539 121 2HO* G 3 HO2' G 3 1.726 10.442 3.531 122 H1* G 3 H1' G 3 0.823 8.524 6.236 123 H8 G 3 H8 G 3 -2.462 7.224 5.306 124 H1 G 3 H1 G 3 2.355 3.040 4.675 125 1H2 G 3 1H2 G 3 4.350 5.919 4.894 126 2H2 G 3 2H2 G 3 4.315 4.190 4.622 127 1H5* G 4 1H5' G 4 2.608 11.106 1.543 128 2H5* G 4 2H5' G 4 2.211 10.740 -0.131 129 H4* G 4 H4' G 4 4.299 9.561 0.932 130 H3* G 4 H3' G 4 2.131 8.134 -0.655 131 1H2* G 4 H2' G 4 3.550 6.252 -0.600 132 2HO* G 4 HO2' G 4 5.690 6.359 0.017 133 H1* G 4 H1' G 4 4.277 6.470 1.909 134 H8 G 4 H8 G 4 0.680 7.059 1.377 135 H1 G 4 H1 G 4 2.520 0.925 0.810 136 1H2 G 4 1H2 G 4 5.719 2.275 1.174 137 2H2 G 4 2H2 G 4 4.758 0.831 0.939 138 1H5* A 5 1H5' A 5 6.492 7.408 -2.812 139 2H5* A 5 2H5' A 5 5.920 7.065 -4.435 140 H4* A 5 H4' A 5 7.159 5.151 -3.130 141 H3* A 5 H3' A 5 4.557 4.865 -4.675 142 1H2* A 5 H2' A 5 4.617 2.601 -4.179 143 2HO* A 5 HO2' A 5 7.405 2.988 -3.697 144 H1* A 5 H1' A 5 5.833 2.675 -1.810 145 H8 A 5 H8 A 5 2.735 4.741 -2.267 146 1H6 A 5 1H6 A 5 -0.543 -0.505 -1.711 147 2H6 A 5 2H6 A 5 -0.632 1.245 -1.717 148 H2 A 5 H2 A 5 3.786 -1.545 -2.128 149 1H5* C 6 1H5' C 6 7.660 1.744 -7.956 150 2H5* C 6 2H5' C 6 7.966 2.047 -6.239 151 H4* C 6 H4' C 6 7.842 -0.339 -6.454 152 H3* C 6 H3' C 6 5.379 0.165 -8.160 153 1H2* C 6 H2' C 6 4.568 -1.891 -7.400 154 2HO* C 6 HO2' C 6 6.552 -3.061 -7.750 155 H1* C 6 H1' C 6 5.545 -1.692 -4.768 156 1H4 C 6 1H4 C 6 -0.561 0.810 -5.210 157 2H4 C 6 2H4 C 6 -0.810 -0.877 -4.827 158 H5 C 6 H5 C 6 1.665 1.764 -5.713 159 H6 C 6 H6 C 6 4.029 1.174 -5.933 160 1H5* U 7 1H5' U 7 6.157 -4.027 -11.221 161 2H5* U 7 2H5' U 7 6.749 -3.845 -9.565 162 H4* U 7 H4' U 7 5.358 -5.658 -9.400 163 H3* U 7 H3' U 7 3.196 -4.293 -11.114 164 1H2* U 7 H2' U 7 1.804 -6.006 -10.035 165 2HO* U 7 HO2' U 7 3.482 -7.592 -9.975 166 H1* U 7 H1' U 7 2.587 -5.328 -7.641 167 H3 U 7 H3 U 7 -1.306 -3.204 -7.694 168 H5 U 7 H5 U 7 1.460 -0.378 -9.111 169 H6 U 7 H6 U 7 3.057 -2.106 -9.377 170 1H5* G 8 1H5' G3' 8 2.047 -8.860 -13.144 171 2H5* G 8 2H5' G3' 8 2.420 -8.489 -11.449 172 H4* G 8 H4' G3' 8 0.196 -9.479 -11.573 173 H3* G 8 H3' G3' 8 -0.271 -7.370 -13.697 174 1H2* G 8 H2' G3' 8 -2.323 -6.876 -12.964 175 2HO* G 8 HO2' G3' 8 -2.417 -9.530 -11.941 176 H1* G 8 H1' G3' 8 -2.012 -7.762 -10.336 177 H8 G 8 H8 G3' 8 0.086 -4.996 -11.485 178 H1 G 8 H1 G3' 8 -5.738 -3.109 -9.587 179 1H2 G 8 1H2 G3' 8 -6.393 -6.558 -9.487 180 2H2 G 8 2H2 G3' 8 -7.038 -4.941 -9.298 181 H3T G 8 HO3' G3' 8 -1.543 -9.177 -14.497 Start of MODEL 2 1 1H5* C 1 1H5' C5' 1 -14.830 -1.761 -6.881 2 2H5* C 1 2H5' C5' 1 -13.624 -0.473 -7.085 3 H4* C 1 H4' C5' 1 -13.555 -3.016 -8.531 4 H3* C 1 H3' C5' 1 -12.482 -2.201 -5.881 5 1H2* C 1 1H2' C5' 1 -10.343 -3.804 -6.994 6 2H2* C 1 2H2' C5' 1 -10.374 -2.082 -6.479 7 H1* C 1 H1' C5' 1 -10.909 -3.228 -9.230 8 1H4 C 1 1H4 C5' 1 -5.147 -0.352 -9.250 9 2H4 C 1 2H4 C5' 1 -5.799 1.085 -8.489 10 H5 C 1 H5 C5' 1 -8.195 1.258 -7.827 11 H6 C 1 H6 C5' 1 -10.317 0.025 -7.790 12 H5T C 1 H5' C5' 1 -15.474 -0.190 -8.429 13 1H5* A 2 1H5' A 2 -11.166 -6.560 -7.061 14 2H5* A 2 2H5' A 2 -11.468 -7.545 -5.615 15 H4* A 2 H4' A 2 -9.414 -8.209 -6.745 16 H3* A 2 H3' A 2 -9.602 -7.560 -3.922 17 1H2* A 2 1H2' A 2 -6.787 -7.251 -4.117 18 2H2* A 2 2H2' A 2 -7.961 -5.912 -4.004 19 H1* A 2 H1' A 2 -6.635 -7.056 -6.530 20 H8 A 2 H8 A 2 -8.303 -3.832 -5.259 21 1H6 A 2 1H6 A 2 -2.980 -1.070 -6.975 22 2H6 A 2 2H6 A 2 -4.612 -0.779 -6.396 23 H2 A 2 H2 A 2 -2.465 -5.450 -7.405 24 1H5* G 3 1H5' G 3 -5.380 -11.394 -3.312 25 2H5* G 3 2H5' G 3 -5.756 -10.765 -4.917 26 H4* G 3 H4' G 3 -3.439 -10.440 -4.718 27 H3* G 3 H3' G 3 -4.034 -9.936 -1.853 28 1H2* G 3 1H2' G 3 -1.711 -8.331 -2.274 29 2H2* G 3 2H2' G 3 -3.334 -7.897 -1.790 30 H1* G 3 H1' G 3 -2.110 -8.248 -4.569 31 H8 G 3 H8 G 3 -4.877 -6.200 -2.953 32 H1 G 3 H1 G 3 0.237 -2.716 -4.670 33 1H2 G 3 1H2 G 3 1.663 -5.854 -5.271 34 2H2 G 3 2H2 G 3 1.919 -4.125 -5.180 35 1H5* T 4 1H5' T 4 0.751 -10.417 -2.922 36 2H5* T 4 2H5' T 4 1.481 -11.032 -1.439 37 H4* T 4 H4' T 4 2.694 -9.149 -2.471 38 H3* T 4 H3' T 4 1.573 -9.022 0.353 39 1H2* T 4 1H2' T 4 3.236 -6.721 0.059 40 2H2* T 4 2H2' T 4 1.549 -6.910 0.577 41 H1* T 4 H1' T 4 2.719 -6.387 -2.085 42 H3 T 4 H3 T 4 0.933 -2.232 -1.799 43 1H5M T 4 1H5M T 4 -3.239 -4.097 -0.634 44 2H5M T 4 2H5M T 4 -2.905 -5.835 -0.533 45 3H5M T 4 3H5M T 4 -2.509 -4.774 0.835 46 H6 T 4 H6 T 4 -0.594 -6.688 -0.840 47 1H5* C 5 1H5' C 5 6.096 -7.696 -0.464 48 2H5* C 5 2H5' C 5 7.083 -7.862 0.994 49 H4* C 5 H4' C 5 7.275 -5.631 -0.165 50 H3* C 5 H3' C 5 6.253 -5.896 2.686 51 1H2* C 5 1H2' C 5 6.766 -3.050 2.192 52 2H2* C 5 2H2' C 5 5.333 -3.954 2.747 53 H1* C 5 H1' C 5 6.133 -3.331 -0.106 54 1H4 C 5 1H4 C 5 -0.095 -1.505 1.583 55 2H4 C 5 2H4 C 5 0.766 0.000 1.374 56 H5 C 5 H5 C 5 1.023 -3.681 1.607 57 H6 C 5 H6 C 5 3.196 -4.810 1.133 58 1H5* C 6 1H5' C 6 9.972 -2.413 4.369 59 2H5* C 6 2H5' C 6 9.125 -2.260 2.817 60 H4* C 6 H4' C 6 8.928 -0.201 4.205 61 H3* C 6 H3' C 6 7.409 -1.995 6.125 62 1H2* C 6 1H2' C 6 7.389 0.914 6.348 63 2H2* C 6 2H2' C 6 6.146 -0.348 6.682 64 H1* C 6 H1' C 6 6.717 1.110 4.251 65 1H4 C 6 1H4 C 6 0.429 0.819 4.542 66 2H4 C 6 2H4 C 6 0.433 -0.881 4.904 67 H5 C 6 H5 C 6 2.567 -2.287 4.312 68 H6 C 6 H6 C 6 5.033 -2.006 4.468 69 1H5* T 7 1H5' T 7 9.556 2.197 9.118 70 2H5* T 7 2H5' T 7 9.174 2.072 7.391 71 H4* T 7 H4' T 7 8.138 4.093 8.231 72 H3* T 7 H3' T 7 7.315 2.291 10.399 73 1H2* T 7 1H2' T 7 5.145 4.186 10.292 74 2H2* T 7 2H2' T 7 5.158 2.405 10.255 75 H1* T 7 H1' T 7 5.458 4.423 8.107 76 H3 T 7 H3 T 7 0.988 2.987 7.373 77 1H5M T 7 1H5M T 7 2.429 -1.449 7.287 78 2H5M T 7 2H5M T 7 4.192 -1.321 7.365 79 3H5M T 7 3H5M T 7 3.237 -1.284 8.858 80 H6 T 7 H6 T 7 5.240 0.904 8.040 81 1H5* C 8 1H5' C3' 8 6.080 6.821 13.296 82 2H5* C 8 2H5' C3' 8 5.901 6.768 11.538 83 H4* C 8 H4' C3' 8 3.938 7.680 12.718 84 H3* C 8 H3' C3' 8 3.720 4.895 14.010 85 1H2* C 8 1H2' C3' 8 1.286 5.364 13.839 86 2H2* C 8 2H2' C3' 8 1.642 7.085 13.950 87 H1* C 8 H1' C3' 8 1.281 6.737 11.487 88 1H4 C 8 1H4 C3' 8 0.241 0.397 10.032 89 2H4 C 8 2H4 C3' 8 -1.318 1.184 9.992 90 H5 C 8 H5 C3' 8 2.266 1.493 10.910 91 H6 C 8 H6 C3' 8 3.173 3.591 11.687 92 H3T C 8 HO3' C3' 8 3.571 7.569 14.940 93 1H5* G 1 1H5' G5' 1 -12.484 3.410 10.364 94 2H5* G 1 2H5' G5' 1 -12.505 4.536 8.990 95 H4* G 1 H4' G5' 1 -10.664 4.986 10.676 96 H3* G 1 H3' G5' 1 -9.993 4.314 7.803 97 1H2* G 1 H2' G5' 1 -7.853 4.215 8.276 98 2HO* G 1 HO2' G5' 1 -6.875 5.579 10.002 99 H1* G 1 H1' G5' 1 -8.209 4.212 11.216 100 H8 G 1 H8 G5' 1 -8.341 1.325 8.703 101 H1 G 1 H1 G5' 1 -2.435 2.793 10.766 102 1H2 G 1 1H2 G5' 1 -4.055 5.532 12.226 103 2H2 G 1 2H2 G5' 1 -2.530 4.749 11.878 104 H5T G 1 H5' G5' 1 -11.464 2.948 7.755 105 1H5* A 2 1H5' A 2 -8.174 8.447 9.328 106 2H5* A 2 2H5' A 2 -8.138 9.486 7.898 107 H4* A 2 H4' A 2 -6.097 9.787 9.041 108 H3* A 2 H3' A 2 -5.583 7.943 6.660 109 1H2* A 2 H2' A 2 -3.243 8.620 7.130 110 2HO* A 2 HO2' A 2 -3.821 10.765 7.800 111 H1* A 2 H1' A 2 -3.477 7.966 9.697 112 H8 A 2 H8 A 2 -5.749 5.470 8.253 113 1H6 A 2 1H6 A 2 -0.736 1.949 7.369 114 2H6 A 2 2H6 A 2 -2.485 2.001 7.364 115 H2 A 2 H2 A 2 0.622 6.094 8.425 116 1H5* G 3 1H5' G 3 -2.828 11.670 4.371 117 2H5* G 3 2H5' G 3 -2.959 11.337 6.105 118 H4* G 3 H4' G 3 -0.654 11.343 5.439 119 H3* G 3 H3' G 3 -1.441 9.179 3.453 120 1H2* G 3 H2' G 3 0.821 8.392 3.654 121 2HO* G 3 HO2' G 3 1.847 10.454 3.680 122 H1* G 3 H1' G 3 0.851 8.537 6.354 123 H8 G 3 H8 G 3 -2.422 7.271 5.356 124 H1 G 3 H1 G 3 2.368 3.053 4.720 125 1H2 G 3 1H2 G 3 4.379 5.923 4.989 126 2H2 G 3 2H2 G 3 4.341 4.199 4.693 127 1H5* G 4 1H5' G 4 2.814 11.099 1.707 128 2H5* G 4 2H5' G 4 2.434 10.760 0.023 129 H4* G 4 H4' G 4 4.509 9.563 1.081 130 H3* G 4 H3' G 4 2.348 8.165 -0.539 131 1H2* G 4 H2' G 4 3.755 6.276 -0.503 132 2HO* G 4 HO2' G 4 5.892 6.358 0.110 133 H1* G 4 H1' G 4 4.471 6.454 2.014 134 H8 G 4 H8 G 4 0.882 7.079 1.483 135 H1 G 4 H1 G 4 2.667 0.932 0.857 136 1H2 G 4 1H2 G 4 5.879 2.256 1.241 137 2H2 G 4 2H2 G 4 4.909 0.821 0.994 138 1H5* A 5 1H5' A 5 6.729 7.409 -2.691 139 2H5* A 5 2H5' A 5 6.144 7.096 -4.317 140 H4* A 5 H4' A 5 7.353 5.140 -3.043 141 H3* A 5 H3' A 5 4.728 4.907 -4.554 142 1H2* A 5 H2' A 5 4.800 2.628 -4.106 143 2HO* A 5 HO2' A 5 6.956 2.214 -4.784 144 H1* A 5 H1' A 5 5.996 2.683 -1.727 145 H8 A 5 H8 A 5 2.927 4.785 -2.184 146 1H6 A 5 1H6 A 5 -0.400 -0.436 -1.648 147 2H6 A 5 2H6 A 5 -0.478 1.315 -1.627 148 H2 A 5 H2 A 5 3.913 -1.507 -2.130 149 1H5* C 6 1H5' C 6 7.629 1.840 -8.077 150 2H5* C 6 2H5' C 6 8.056 2.101 -6.378 151 H4* C 6 H4' C 6 7.872 -0.273 -6.602 152 H3* C 6 H3' C 6 5.347 0.289 -8.190 153 1H2* C 6 H2' C 6 4.536 -1.761 -7.423 154 2HO* C 6 HO2' C 6 6.463 -2.976 -7.865 155 H1* C 6 H1' C 6 5.616 -1.608 -4.824 156 1H4 C 6 1H4 C 6 -0.729 -0.722 -4.742 157 2H4 C 6 2H4 C 6 -0.470 0.974 -5.081 158 H5 C 6 H5 C 6 1.771 1.919 -5.590 159 H6 C 6 H6 C 6 4.111 1.297 -5.894 160 1H5* U 7 1H5' U 7 5.996 -3.895 -11.339 161 2H5* U 7 2H5' U 7 6.656 -3.734 -9.706 162 H4* U 7 H4' U 7 5.294 -5.563 -9.507 163 H3* U 7 H3' U 7 3.051 -4.215 -11.128 164 1H2* U 7 H2' U 7 1.722 -5.954 -10.013 165 2HO* U 7 HO2' U 7 3.444 -7.509 -10.027 166 H1* U 7 H1' U 7 2.579 -5.281 -7.642 167 H3 U 7 H3 U 7 -1.343 -3.200 -7.585 168 H5 U 7 H5 U 7 1.365 -0.330 -9.022 169 H6 U 7 H6 U 7 2.969 -2.042 -9.351 170 1H5* G 8 1H5' G3' 8 1.854 -8.790 -13.091 171 2H5* G 8 2H5' G3' 8 2.260 -8.408 -11.405 172 H4* G 8 H4' G3' 8 0.026 -9.402 -11.495 173 H3* G 8 H3' G3' 8 -0.472 -7.270 -13.594 174 1H2* G 8 H2' G3' 8 -2.518 -6.816 -12.833 175 2HO* G 8 HO2' G3' 8 -2.979 -9.217 -13.012 176 H1* G 8 H1' G3' 8 -2.155 -7.683 -10.208 177 H8 G 8 H8 G3' 8 -0.070 -4.925 -11.373 178 H1 G 8 H1 G3' 8 -5.925 -3.033 -9.579 179 1H2 G 8 1H2 G3' 8 -6.574 -6.484 -9.476 180 2H2 G 8 2H2 G3' 8 -7.227 -4.868 -9.303 181 H3T G 8 HO3' G3' 8 -0.185 -9.469 -14.244 Start of MODEL 3 1 1H5* C 1 1H5' C5' 1 -14.749 -1.448 -7.206 2 2H5* C 1 2H5' C5' 1 -14.292 -0.605 -8.707 3 H4* C 1 H4' C5' 1 -13.525 -2.948 -8.730 4 H3* C 1 H3' C5' 1 -12.460 -2.220 -6.061 5 1H2* C 1 1H2' C5' 1 -10.341 -3.820 -7.124 6 2H2* C 1 2H2' C5' 1 -10.351 -2.073 -6.679 7 H1* C 1 H1' C5' 1 -10.861 -3.331 -9.384 8 1H4 C 1 1H4 C5' 1 -5.742 1.007 -8.710 9 2H4 C 1 2H4 C5' 1 -5.066 -0.470 -9.367 10 H5 C 1 H5 C5' 1 -8.155 1.210 -8.125 11 H6 C 1 H6 C5' 1 -10.284 -0.023 -8.094 12 H5T C 1 H5' C5' 1 -13.877 0.630 -6.826 13 1H5* A 2 1H5' A 2 -11.175 -6.635 -7.185 14 2H5* A 2 2H5' A 2 -11.514 -7.575 -5.717 15 H4* A 2 H4' A 2 -9.422 -8.245 -6.761 16 H3* A 2 H3' A 2 -9.694 -7.502 -3.962 17 1H2* A 2 1H2' A 2 -6.868 -7.224 -4.107 18 2H2* A 2 2H2' A 2 -8.036 -5.880 -4.035 19 H1* A 2 H1' A 2 -6.664 -7.068 -6.516 20 H8 A 2 H8 A 2 -8.369 -3.832 -5.328 21 1H6 A 2 1H6 A 2 -3.048 -1.066 -7.051 22 2H6 A 2 2H6 A 2 -4.687 -0.775 -6.491 23 H2 A 2 H2 A 2 -2.504 -5.449 -7.399 24 1H5* G 3 1H5' G 3 -5.491 -11.343 -3.192 25 2H5* G 3 2H5' G 3 -5.876 -10.758 -4.811 26 H4* G 3 H4' G 3 -3.559 -10.422 -4.644 27 H3* G 3 H3' G 3 -4.125 -9.876 -1.781 28 1H2* G 3 1H2' G 3 -1.804 -8.280 -2.242 29 2H2* G 3 2H2' G 3 -3.425 -7.839 -1.756 30 H1* G 3 H1' G 3 -2.222 -8.234 -4.539 31 H8 G 3 H8 G 3 -4.971 -6.156 -2.938 32 H1 G 3 H1 G 3 0.170 -2.723 -4.666 33 1H2 G 3 1H2 G 3 1.585 -5.869 -5.219 34 2H2 G 3 2H2 G 3 1.847 -4.140 -5.142 35 1H5* T 4 1H5' T 4 0.651 -10.381 -2.889 36 2H5* T 4 2H5' T 4 1.385 -10.989 -1.406 37 H4* T 4 H4' T 4 2.604 -9.118 -2.454 38 H3* T 4 H3' T 4 1.492 -8.978 0.372 39 1H2* T 4 1H2' T 4 3.165 -6.688 0.071 40 2H2* T 4 2H2' T 4 1.478 -6.867 0.590 41 H1* T 4 H1' T 4 2.652 -6.357 -2.073 42 H3 T 4 H3 T 4 0.896 -2.189 -1.813 43 1H5M T 4 1H5M T 4 -3.295 -4.030 -0.659 44 2H5M T 4 2H5M T 4 -2.963 -5.765 -0.520 45 3H5M T 4 3H5M T 4 -2.575 -4.677 0.829 46 H6 T 4 H6 T 4 -0.662 -6.629 -0.827 47 1H5* C 5 1H5' C 5 6.025 -7.686 -0.466 48 2H5* C 5 2H5' C 5 7.014 -7.847 0.991 49 H4* C 5 H4' C 5 7.212 -5.623 -0.185 50 H3* C 5 H3' C 5 6.211 -5.877 2.673 51 1H2* C 5 1H2' C 5 6.737 -3.034 2.171 52 2H2* C 5 2H2' C 5 5.302 -3.930 2.737 53 H1* C 5 H1' C 5 6.082 -3.315 -0.122 54 1H4 C 5 1H4 C 5 0.725 0.032 1.290 55 2H4 C 5 2H4 C 5 -0.122 -1.452 1.648 56 H5 C 5 H5 C 5 0.986 -3.640 1.637 57 H6 C 5 H6 C 5 3.149 -4.779 1.146 58 1H5* C 6 1H5' C 6 9.967 -2.439 4.361 59 2H5* C 6 2H5' C 6 9.127 -2.270 2.807 60 H4* C 6 H4' C 6 8.941 -0.213 4.193 61 H3* C 6 H3' C 6 7.418 -1.993 6.122 62 1H2* C 6 1H2' C 6 7.418 0.918 6.333 63 2H2* C 6 2H2' C 6 6.167 -0.334 6.679 64 H1* C 6 H1' C 6 6.735 1.110 4.239 65 1H4 C 6 1H4 C 6 0.444 0.837 4.538 66 2H4 C 6 2H4 C 6 0.453 -0.851 4.946 67 H5 C 6 H5 C 6 2.572 -2.272 4.338 68 H6 C 6 H6 C 6 5.038 -1.999 4.477 69 1H5* T 7 1H5' T 7 9.593 2.186 9.122 70 2H5* T 7 2H5' T 7 9.219 2.071 7.393 71 H4* T 7 H4' T 7 8.194 4.100 8.231 72 H3* T 7 H3' T 7 7.358 2.308 10.396 73 1H2* T 7 1H2' T 7 5.182 4.198 10.274 74 2H2* T 7 2H2' T 7 5.199 2.421 10.240 75 H1* T 7 H1' T 7 5.520 4.446 8.095 76 H3 T 7 H3 T 7 1.039 3.046 7.369 77 1H5M T 7 1H5M T 7 4.230 -1.291 7.426 78 2H5M T 7 2H5M T 7 3.199 -1.231 8.867 79 3H5M T 7 3H5M T 7 2.471 -1.405 7.260 80 H6 T 7 H6 T 7 5.276 0.929 8.032 81 1H5* C 8 1H5' C3' 8 6.054 6.811 13.301 82 2H5* C 8 2H5' C3' 8 5.885 6.775 11.542 83 H4* C 8 H4' C3' 8 3.904 7.645 12.730 84 H3* C 8 H3' C3' 8 3.711 4.835 13.972 85 1H2* C 8 1H2' C3' 8 1.273 5.283 13.799 86 2H2* C 8 2H2' C3' 8 1.611 7.005 13.942 87 H1* C 8 H1' C3' 8 1.263 6.694 11.470 88 1H4 C 8 1H4 C3' 8 0.283 0.339 9.993 89 2H4 C 8 2H4 C3' 8 -1.283 1.112 9.958 90 H5 C 8 H5 C3' 8 2.314 1.470 10.838 91 H6 C 8 H6 C3' 8 3.192 3.572 11.621 92 H3T C 8 HO3' C3' 8 3.538 7.490 14.949 93 1H5* G 1 1H5' G5' 1 -12.411 3.434 10.444 94 2H5* G 1 2H5' G5' 1 -12.440 4.642 9.140 95 H4* G 1 H4' G5' 1 -10.573 5.004 10.800 96 H3* G 1 H3' G5' 1 -9.931 4.391 7.906 97 1H2* G 1 H2' G5' 1 -7.781 4.316 8.363 98 2HO* G 1 HO2' G5' 1 -7.301 6.390 9.099 99 H1* G 1 H1' G5' 1 -8.116 4.158 11.297 100 H8 G 1 H8 G5' 1 -8.320 1.424 8.610 101 H1 G 1 H1 G5' 1 -2.385 2.640 10.751 102 1H2 G 1 1H2 G5' 1 -3.963 5.244 12.475 103 2H2 G 1 2H2 G5' 1 -2.446 4.492 12.030 104 H5T G 1 H5' G5' 1 -12.692 2.520 8.355 105 1H5* A 2 1H5' A 2 -8.097 8.532 9.407 106 2H5* A 2 2H5' A 2 -8.103 9.575 7.978 107 H4* A 2 H4' A 2 -6.037 9.884 9.039 108 H3* A 2 H3' A 2 -5.583 7.984 6.694 109 1H2* A 2 H2' A 2 -3.234 8.628 7.072 110 2HO* A 2 HO2' A 2 -4.137 10.326 9.112 111 H1* A 2 H1' A 2 -3.391 8.097 9.676 112 H8 A 2 H8 A 2 -5.665 5.525 8.392 113 1H6 A 2 1H6 A 2 -0.667 2.027 7.398 114 2H6 A 2 2H6 A 2 -2.415 2.067 7.460 115 H2 A 2 H2 A 2 0.702 6.187 8.363 116 1H5* G 3 1H5' G 3 -2.876 11.684 4.353 117 2H5* G 3 2H5' G 3 -2.986 11.312 6.081 118 H4* G 3 H4' G 3 -0.687 11.349 5.351 119 H3* G 3 H3' G 3 -1.500 9.153 3.408 120 1H2* G 3 H2' G 3 0.781 8.398 3.575 121 2HO* G 3 HO2' G 3 1.770 10.481 3.557 122 H1* G 3 H1' G 3 0.852 8.564 6.268 123 H8 G 3 H8 G 3 -2.427 7.253 5.336 124 H1 G 3 H1 G 3 2.387 3.069 4.705 125 1H2 G 3 1H2 G 3 4.387 5.945 4.934 126 2H2 G 3 2H2 G 3 4.350 4.217 4.656 127 1H5* G 4 1H5' G 4 2.631 11.130 1.522 128 2H5* G 4 2H5' G 4 2.275 10.693 -0.144 129 H4* G 4 H4' G 4 4.379 9.642 1.026 130 H3* G 4 H3' G 4 2.349 8.093 -0.625 131 1H2* G 4 H2' G 4 3.883 6.261 -0.482 132 2HO* G 4 HO2' G 4 5.729 8.135 0.580 133 H1* G 4 H1' G 4 4.378 6.505 2.061 134 H8 G 4 H8 G 4 0.813 7.110 1.402 135 H1 G 4 H1 G 4 2.623 0.966 0.836 136 1H2 G 4 1H2 G 4 4.861 0.856 0.993 137 2H2 G 4 2H2 G 4 5.827 2.294 1.240 138 1H5* A 5 1H5' A 5 6.766 7.393 -2.784 139 2H5* A 5 2H5' A 5 6.128 7.086 -4.391 140 H4* A 5 H4' A 5 7.372 5.126 -3.163 141 H3* A 5 H3' A 5 4.712 4.921 -4.617 142 1H2* A 5 H2' A 5 4.742 2.648 -4.165 143 2HO* A 5 HO2' A 5 7.551 2.973 -3.745 144 H1* A 5 H1' A 5 6.016 2.657 -1.828 145 H8 A 5 H8 A 5 2.969 4.822 -2.184 146 1H6 A 5 1H6 A 5 -0.488 1.400 -1.663 147 2H6 A 5 2H6 A 5 -0.437 -0.352 -1.685 148 H2 A 5 H2 A 5 3.855 -1.493 -2.143 149 1H5* C 6 1H5' C 6 7.660 1.770 -8.024 150 2H5* C 6 2H5' C 6 8.027 2.061 -6.318 151 H4* C 6 H4' C 6 7.890 -0.317 -6.542 152 H3* C 6 H3' C 6 5.377 0.194 -8.169 153 1H2* C 6 H2' C 6 4.579 -1.857 -7.395 154 2HO* C 6 HO2' C 6 7.256 -2.435 -6.605 155 H1* C 6 H1' C 6 5.617 -1.679 -4.787 156 1H4 C 6 1H4 C 6 -0.477 0.876 -5.183 157 2H4 C 6 2H4 C 6 -0.744 -0.815 -4.830 158 H5 C 6 H5 C 6 1.759 1.821 -5.655 159 H6 C 6 H6 C 6 4.114 1.211 -5.895 160 1H5* U 7 1H5' U 7 6.179 -4.085 -11.031 161 2H5* U 7 2H5' U 7 6.647 -3.787 -9.350 162 H4* U 7 H4' U 7 5.288 -5.654 -9.249 163 H3* U 7 H3' U 7 3.149 -4.312 -11.015 164 1H2* U 7 H2' U 7 1.752 -6.023 -9.948 165 2HO* U 7 HO2' U 7 3.455 -7.593 -9.852 166 H1* U 7 H1' U 7 2.495 -5.328 -7.545 167 H3 U 7 H3 U 7 -1.403 -3.216 -7.658 168 H5 U 7 H5 U 7 1.376 -0.387 -9.041 169 H6 U 7 H6 U 7 2.976 -2.115 -9.290 170 1H5* G 8 1H5' G3' 8 2.038 -8.908 -13.007 171 2H5* G 8 2H5' G3' 8 2.397 -8.517 -11.313 172 H4* G 8 H4' G3' 8 0.178 -9.514 -11.436 173 H3* G 8 H3' G3' 8 -0.282 -7.437 -13.594 174 1H2* G 8 H2' G3' 8 -2.350 -6.959 -12.883 175 2HO* G 8 HO2' G3' 8 -3.085 -9.142 -13.105 176 H1* G 8 H1' G3' 8 -2.045 -7.790 -10.239 177 H8 G 8 H8 G3' 8 0.039 -5.029 -11.416 178 H1 G 8 H1 G3' 8 -5.845 -3.168 -9.680 179 1H2 G 8 1H2 G3' 8 -6.460 -6.623 -9.524 180 2H2 G 8 2H2 G3' 8 -7.129 -5.012 -9.376 181 H3T G 8 HO3' G3' 8 -1.264 -10.074 -13.217 Start of MODEL 4 1 1H5* C 1 1H5' C5' 1 -14.557 -1.588 -8.023 2 2H5* C 1 2H5' C5' 1 -13.291 -0.356 -8.192 3 H4* C 1 H4' C5' 1 -13.170 -2.994 -9.454 4 H3* C 1 H3' C5' 1 -12.326 -2.028 -6.771 5 1H2* C 1 1H2' C5' 1 -10.147 -3.766 -7.574 6 2H2* C 1 2H2' C5' 1 -10.165 -2.020 -7.158 7 H1* C 1 H1' C5' 1 -10.471 -3.316 -9.875 8 1H4 C 1 1H4 C5' 1 -5.375 0.981 -8.924 9 2H4 C 1 2H4 C5' 1 -4.686 -0.501 -9.559 10 H5 C 1 H5 C5' 1 -7.818 1.212 -8.477 11 H6 C 1 H6 C5' 1 -9.953 0.007 -8.567 12 H5T C 1 H5' C5' 1 -14.715 -1.547 -10.329 13 1H5* A 2 1H5' A 2 -11.088 -6.502 -7.553 14 2H5* A 2 2H5' A 2 -11.518 -7.386 -6.072 15 H4* A 2 H4' A 2 -9.409 -8.167 -7.043 16 H3* A 2 H3' A 2 -9.766 -7.388 -4.267 17 1H2* A 2 1H2' A 2 -6.934 -7.184 -4.295 18 2H2* A 2 2H2' A 2 -8.066 -5.805 -4.293 19 H1* A 2 H1' A 2 -6.618 -7.067 -6.692 20 H8 A 2 H8 A 2 -8.296 -3.765 -5.634 21 1H6 A 2 1H6 A 2 -2.862 -1.147 -7.210 22 2H6 A 2 2H6 A 2 -4.516 -0.818 -6.720 23 H2 A 2 H2 A 2 -2.391 -5.551 -7.440 24 1H5* G 3 1H5' G 3 -5.691 -11.317 -3.252 25 2H5* G 3 2H5' G 3 -5.996 -10.744 -4.893 26 H4* G 3 H4' G 3 -3.687 -10.429 -4.638 27 H3* G 3 H3' G 3 -4.351 -9.860 -1.802 28 1H2* G 3 1H2' G 3 -2.001 -8.281 -2.192 29 2H2* G 3 2H2' G 3 -3.634 -7.829 -1.760 30 H1* G 3 H1' G 3 -2.340 -8.243 -4.499 31 H8 G 3 H8 G 3 -5.127 -6.136 -2.985 32 H1 G 3 H1 G 3 0.071 -2.753 -4.640 33 1H2 G 3 1H2 G 3 1.471 -5.908 -5.171 34 2H2 G 3 2H2 G 3 1.743 -4.181 -5.090 35 1H5* T 4 1H5' T 4 0.447 -10.416 -2.739 36 2H5* T 4 2H5' T 4 1.141 -10.996 -1.225 37 H4* T 4 H4' T 4 2.382 -9.145 -2.290 38 H3* T 4 H3' T 4 1.226 -8.962 0.519 39 1H2* T 4 1H2' T 4 2.921 -6.684 0.204 40 2H2* T 4 2H2' T 4 1.229 -6.845 0.711 41 H1* T 4 H1' T 4 2.426 -6.373 -1.948 42 H3 T 4 H3 T 4 0.663 -2.206 -1.753 43 1H5M T 4 1H5M T 4 -3.210 -5.765 -0.481 44 2H5M T 4 2H5M T 4 -2.842 -4.680 0.876 45 3H5M T 4 3H5M T 4 -3.534 -4.028 -0.623 46 H6 T 4 H6 T 4 -0.899 -6.633 -0.730 47 1H5* C 5 1H5' C 5 5.761 -7.738 -0.301 48 2H5* C 5 2H5' C 5 6.745 -7.885 1.160 49 H4* C 5 H4' C 5 6.974 -5.683 -0.056 50 H3* C 5 H3' C 5 5.976 -5.886 2.807 51 1H2* C 5 1H2' C 5 6.532 -3.060 2.275 52 2H2* C 5 2H2' C 5 5.087 -3.933 2.849 53 H1* C 5 H1' C 5 5.884 -3.358 -0.013 54 1H4 C 5 1H4 C 5 -0.305 -1.395 1.664 55 2H4 C 5 2H4 C 5 0.578 0.093 1.423 56 H5 C 5 H5 C 5 0.771 -3.589 1.702 57 H6 C 5 H6 C 5 2.919 -4.762 1.255 58 1H5* C 6 1H5' C 6 9.787 -2.436 4.310 59 2H5* C 6 2H5' C 6 8.878 -2.320 2.790 60 H4* C 6 H4' C 6 8.751 -0.222 4.139 61 H3* C 6 H3' C 6 7.284 -1.969 6.139 62 1H2* C 6 1H2' C 6 7.290 0.943 6.298 63 2H2* C 6 2H2' C 6 6.046 -0.297 6.702 64 H1* C 6 H1' C 6 6.552 1.107 4.231 65 1H4 C 6 1H4 C 6 0.340 -0.658 5.314 66 2H4 C 6 2H4 C 6 0.283 0.903 4.568 67 H5 C 6 H5 C 6 2.372 -2.240 4.463 68 H6 C 6 H6 C 6 4.844 -1.984 4.573 69 1H5* T 7 1H5' T 7 9.539 2.318 8.944 70 2H5* T 7 2H5' T 7 9.133 2.116 7.234 71 H4* T 7 H4' T 7 8.094 4.172 7.961 72 H3* T 7 H3' T 7 7.384 2.529 10.282 73 1H2* T 7 1H2' T 7 5.191 4.381 10.162 74 2H2* T 7 2H2' T 7 5.227 2.602 10.223 75 H1* T 7 H1' T 7 5.391 4.475 7.930 76 H3 T 7 H3 T 7 0.940 2.909 7.356 77 1H5M T 7 1H5M T 7 3.118 -1.241 9.039 78 2H5M T 7 2H5M T 7 2.550 -1.484 7.378 79 3H5M T 7 3H5M T 7 4.282 -1.313 7.705 80 H6 T 7 H6 T 7 5.240 0.960 8.109 81 1H5* C 8 1H5' C3' 8 6.466 7.361 12.790 82 2H5* C 8 2H5' C3' 8 6.076 7.106 11.085 83 H4* C 8 H4' C3' 8 4.276 8.191 12.267 84 H3* C 8 H3' C3' 8 4.773 6.131 14.335 85 1H2* C 8 1H2' C3' 8 1.892 6.229 14.301 86 2H2* C 8 2H2' C3' 8 2.924 4.910 14.046 87 H1* C 8 H1' C3' 8 1.564 6.912 12.111 88 1H4 C 8 1H4 C3' 8 0.533 0.548 10.260 89 2H4 C 8 2H4 C3' 8 -0.974 1.402 10.032 90 H5 C 8 H5 C3' 8 2.530 1.614 11.270 91 H6 C 8 H6 C3' 8 3.411 3.757 12.106 92 H3T C 8 HO3' C3' 8 4.564 8.395 14.685 93 1H5* G 1 1H5' G5' 1 -11.565 2.840 9.567 94 2H5* G 1 2H5' G5' 1 -12.299 4.451 9.522 95 H4* G 1 H4' G5' 1 -10.448 5.043 11.152 96 H3* G 1 H3' G5' 1 -9.959 4.255 8.286 97 1H2* G 1 H2' G5' 1 -7.776 4.169 8.584 98 2HO* G 1 HO2' G5' 1 -6.666 5.648 10.134 99 H1* G 1 H1' G5' 1 -7.899 4.403 11.533 100 H8 G 1 H8 G5' 1 -8.090 1.307 9.289 101 H1 G 1 H1 G5' 1 -2.119 3.131 10.811 102 1H2 G 1 1H2 G5' 1 -3.743 5.992 12.030 103 2H2 G 1 2H2 G5' 1 -2.213 5.215 11.691 104 H5T G 1 H5' G5' 1 -13.259 3.087 11.113 105 1H5* A 2 1H5' A 2 -8.116 8.486 9.501 106 2H5* A 2 2H5' A 2 -8.148 9.480 8.039 107 H4* A 2 H4' A 2 -6.063 9.811 9.127 108 H3* A 2 H3' A 2 -5.634 7.978 6.724 109 1H2* A 2 H2' A 2 -3.275 8.651 7.116 110 2HO* A 2 HO2' A 2 -3.819 10.791 7.827 111 H1* A 2 H1' A 2 -3.415 7.970 9.682 112 H8 A 2 H8 A 2 -5.757 5.520 8.253 113 1H6 A 2 1H6 A 2 -2.549 2.013 7.288 114 2H6 A 2 2H6 A 2 -0.800 1.927 7.320 115 H2 A 2 H2 A 2 0.621 6.035 8.415 116 1H5* G 3 1H5' G 3 -2.951 11.740 4.376 117 2H5* G 3 2H5' G 3 -3.027 11.397 6.112 118 H4* G 3 H4' G 3 -0.742 11.424 5.365 119 H3* G 3 H3' G 3 -1.585 9.263 3.400 120 1H2* G 3 H2' G 3 0.668 8.455 3.540 121 2HO* G 3 HO2' G 3 1.711 10.510 3.504 122 H1* G 3 H1' G 3 0.813 8.636 6.235 123 H8 G 3 H8 G 3 -2.480 7.340 5.310 124 H1 G 3 H1 G 3 2.309 3.123 4.709 125 1H2 G 3 1H2 G 3 4.327 5.982 4.953 126 2H2 G 3 2H2 G 3 4.277 4.253 4.678 127 1H5* G 4 1H5' G 4 2.580 11.167 1.527 128 2H5* G 4 2H5' G 4 2.196 10.772 -0.143 129 H4* G 4 H4' G 4 4.271 9.604 0.974 130 H3* G 4 H3' G 4 2.131 8.177 -0.647 131 1H2* G 4 H2' G 4 3.540 6.286 -0.552 132 2HO* G 4 HO2' G 4 5.663 6.381 0.101 133 H1* G 4 H1' G 4 4.208 6.511 1.972 134 H8 G 4 H8 G 4 0.630 7.140 1.371 135 H1 G 4 H1 G 4 2.401 0.981 0.855 136 1H2 G 4 1H2 G 4 5.613 2.288 1.255 137 2H2 G 4 2H2 G 4 4.635 0.856 1.015 138 1H5* A 5 1H5' A 5 6.542 7.374 -2.725 139 2H5* A 5 2H5' A 5 5.982 7.049 -4.358 140 H4* A 5 H4' A 5 7.170 5.101 -3.052 141 H3* A 5 H3' A 5 4.572 4.864 -4.607 142 1H2* A 5 H2' A 5 4.600 2.599 -4.116 143 2HO* A 5 HO2' A 5 6.502 1.494 -3.546 144 H1* A 5 H1' A 5 5.786 2.664 -1.729 145 H8 A 5 H8 A 5 2.728 4.776 -2.226 146 1H6 A 5 1H6 A 5 -0.632 -0.422 -1.717 147 2H6 A 5 2H6 A 5 -0.697 1.329 -1.738 148 H2 A 5 H2 A 5 3.690 -1.524 -2.043 149 1H5* C 6 1H5' C 6 7.700 1.657 -7.809 150 2H5* C 6 2H5' C 6 7.988 1.990 -6.096 151 H4* C 6 H4' C 6 7.892 -0.394 -6.268 152 H3* C 6 H3' C 6 5.463 0.046 -8.038 153 1H2* C 6 H2' C 6 4.640 -1.990 -7.253 154 2HO* C 6 HO2' C 6 7.278 -2.529 -6.318 155 H1* C 6 H1' C 6 5.543 -1.753 -4.606 156 1H4 C 6 1H4 C 6 -0.532 0.778 -5.282 157 2H4 C 6 2H4 C 6 -0.809 -0.900 -4.885 158 H5 C 6 H5 C 6 1.709 1.709 -5.721 159 H6 C 6 H6 C 6 4.079 1.106 -5.849 160 1H5* U 7 1H5' U 7 6.453 -4.276 -10.781 161 2H5* U 7 2H5' U 7 6.833 -3.952 -9.082 162 H4* U 7 H4' U 7 5.461 -5.824 -9.041 163 H3* U 7 H3' U 7 3.412 -4.467 -10.901 164 1H2* U 7 H2' U 7 1.955 -6.152 -9.886 165 2HO* U 7 HO2' U 7 2.726 -7.548 -8.373 166 H1* U 7 H1' U 7 2.600 -5.452 -7.460 167 H3 U 7 H3 U 7 -1.251 -3.285 -7.726 168 H5 U 7 H5 U 7 1.608 -0.521 -9.080 169 H6 U 7 H6 U 7 3.188 -2.275 -9.255 170 1H5* G 8 1H5' G3' 8 2.404 -9.126 -12.779 171 2H5* G 8 2H5' G3' 8 2.703 -8.638 -11.097 172 H4* G 8 H4' G3' 8 0.496 -9.684 -11.245 173 H3* G 8 H3' G3' 8 0.088 -7.719 -13.516 174 1H2* G 8 H2' G3' 8 -2.001 -7.223 -12.903 175 2HO* G 8 HO2' G3' 8 -2.468 -9.610 -12.970 176 H1* G 8 H1' G3' 8 -1.786 -7.922 -10.212 177 H8 G 8 H8 G3' 8 0.326 -5.205 -11.452 178 H1 G 8 H1 G3' 8 -5.577 -3.283 -9.869 179 1H2 G 8 1H2 G3' 8 -6.226 -6.730 -9.681 180 2H2 G 8 2H2 G3' 8 -6.888 -5.111 -9.590 181 H3T G 8 HO3' G3' 8 0.436 -9.994 -13.920 Start of MODEL 5 1 1H5* C 1 1H5' C5' 1 -14.650 -1.751 -7.907 2 2H5* C 1 2H5' C5' 1 -13.371 -0.536 -8.108 3 H4* C 1 H4' C5' 1 -13.295 -3.209 -9.295 4 H3* C 1 H3' C5' 1 -12.379 -2.153 -6.670 5 1H2* C 1 1H2' C5' 1 -10.228 -3.924 -7.463 6 2H2* C 1 2H2' C5' 1 -10.235 -2.156 -7.125 7 H1* C 1 H1' C5' 1 -10.610 -3.562 -9.777 8 1H4 C 1 1H4 C5' 1 -5.477 0.748 -9.180 9 2H4 C 1 2H4 C5' 1 -4.801 -0.776 -9.717 10 H5 C 1 H5 C5' 1 -7.901 1.007 -8.668 11 H6 C 1 H6 C5' 1 -10.042 -0.191 -8.635 12 H5T C 1 H5' C5' 1 -13.701 -0.705 -10.377 13 1H5* A 2 1H5' A 2 -11.210 -6.646 -7.336 14 2H5* A 2 2H5' A 2 -11.563 -7.493 -5.815 15 H4* A 2 H4' A 2 -9.486 -8.264 -6.875 16 H3* A 2 H3' A 2 -9.752 -7.447 -4.099 17 1H2* A 2 1H2' A 2 -6.923 -7.228 -4.237 18 2H2* A 2 2H2' A 2 -8.064 -5.857 -4.208 19 H1* A 2 H1' A 2 -6.700 -7.134 -6.648 20 H8 A 2 H8 A 2 -8.352 -3.835 -5.561 21 1H6 A 2 1H6 A 2 -2.948 -1.225 -7.268 22 2H6 A 2 2H6 A 2 -4.592 -0.885 -6.753 23 H2 A 2 H2 A 2 -2.481 -5.625 -7.464 24 1H5* G 3 1H5' G 3 -5.621 -11.324 -3.178 25 2H5* G 3 2H5' G 3 -5.998 -10.772 -4.811 26 H4* G 3 H4' G 3 -3.687 -10.418 -4.654 27 H3* G 3 H3' G 3 -4.252 -9.856 -1.796 28 1H2* G 3 1H2' G 3 -1.931 -8.257 -2.268 29 2H2* G 3 2H2' G 3 -3.551 -7.817 -1.780 30 H1* G 3 H1' G 3 -2.354 -8.218 -4.563 31 H8 G 3 H8 G 3 -5.111 -6.145 -2.960 32 H1 G 3 H1 G 3 0.029 -2.701 -4.648 33 1H2 G 3 1H2 G 3 1.455 -5.842 -5.199 34 2H2 G 3 2H2 G 3 1.713 -4.113 -5.104 35 1H5* T 4 1H5' T 4 0.513 -10.349 -2.892 36 2H5* T 4 2H5' T 4 1.252 -10.938 -1.405 37 H4* T 4 H4' T 4 2.444 -9.056 -2.465 38 H3* T 4 H3' T 4 1.326 -8.920 0.363 39 1H2* T 4 1H2' T 4 3.003 -6.630 0.056 40 2H2* T 4 2H2' T 4 1.315 -6.807 0.580 41 H1* T 4 H1' T 4 2.473 -6.300 -2.092 42 H3 T 4 H3 T 4 0.726 -2.131 -1.784 43 1H5M T 4 1H5M T 4 -3.474 -3.987 -0.674 44 2H5M T 4 2H5M T 4 -3.138 -5.722 -0.543 45 3H5M T 4 3H5M T 4 -2.762 -4.641 0.816 46 H6 T 4 H6 T 4 -0.833 -6.580 -0.837 47 1H5* C 5 1H5' C 5 5.839 -7.649 -0.503 48 2H5* C 5 2H5' C 5 6.844 -7.816 0.941 49 H4* C 5 H4' C 5 7.045 -5.591 -0.227 50 H3* C 5 H3' C 5 6.059 -5.851 2.636 51 1H2* C 5 1H2' C 5 6.594 -3.010 2.147 52 2H2* C 5 2H2' C 5 5.159 -3.904 2.715 53 H1* C 5 H1' C 5 5.937 -3.278 -0.141 54 1H4 C 5 1H4 C 5 -0.242 -1.375 1.660 55 2H4 C 5 2H4 C 5 0.637 0.119 1.451 56 H5 C 5 H5 C 5 0.844 -3.569 1.631 57 H6 C 5 H6 C 5 2.990 -4.721 1.123 58 1H5* C 6 1H5' C 6 9.841 -2.407 4.203 59 2H5* C 6 2H5' C 6 8.939 -2.271 2.683 60 H4* C 6 H4' C 6 8.797 -0.193 4.055 61 H3* C 6 H3' C 6 7.338 -1.965 6.043 62 1H2* C 6 1H2' C 6 7.343 0.946 6.235 63 2H2* C 6 2H2' C 6 6.107 -0.307 6.630 64 H1* C 6 H1' C 6 6.591 1.124 4.162 65 1H4 C 6 1H4 C 6 0.320 0.870 4.655 66 2H4 C 6 2H4 C 6 0.329 -0.822 5.050 67 H5 C 6 H5 C 6 2.436 -2.253 4.366 68 H6 C 6 H6 C 6 4.905 -1.981 4.468 69 1H5* T 7 1H5' T 7 9.629 2.240 8.892 70 2H5* T 7 2H5' T 7 9.176 2.091 7.187 71 H4* T 7 H4' T 7 8.188 4.134 8.033 72 H3* T 7 H3' T 7 7.437 2.371 10.260 73 1H2* T 7 1H2' T 7 5.282 4.289 10.209 74 2H2* T 7 2H2' T 7 5.276 2.506 10.199 75 H1* T 7 H1' T 7 5.508 4.485 8.007 76 H3 T 7 H3 T 7 1.006 3.078 7.442 77 1H5M T 7 1H5M T 7 3.218 -1.192 8.913 78 2H5M T 7 2H5M T 7 2.431 -1.370 7.334 79 3H5M T 7 3H5M T 7 4.194 -1.257 7.434 80 H6 T 7 H6 T 7 5.260 0.967 8.007 81 1H5* C 8 1H5' C3' 8 6.351 6.918 13.153 82 2H5* C 8 2H5' C3' 8 6.074 6.845 11.408 83 H4* C 8 H4' C3' 8 4.188 7.763 12.735 84 H3* C 8 H3' C3' 8 4.007 4.935 13.945 85 1H2* C 8 1H2' C3' 8 1.572 5.440 13.911 86 2H2* C 8 2H2' C3' 8 1.962 7.152 14.057 87 H1* C 8 H1' C3' 8 1.470 6.881 11.603 88 1H4 C 8 1H4 C3' 8 0.283 0.591 10.042 89 2H4 C 8 2H4 C3' 8 -1.268 1.391 10.117 90 H5 C 8 H5 C3' 8 2.362 1.644 10.840 91 H6 C 8 H6 C3' 8 3.332 3.712 11.617 92 H3T C 8 HO3' C3' 8 5.075 6.512 15.153 93 1H5* G 1 1H5' G5' 1 -12.410 3.708 10.802 94 2H5* G 1 2H5' G5' 1 -12.469 4.814 9.414 95 H4* G 1 H4' G5' 1 -10.575 5.287 11.019 96 H3* G 1 H3' G5' 1 -10.004 4.550 8.143 97 1H2* G 1 H2' G5' 1 -7.853 4.404 8.550 98 2HO* G 1 HO2' G5' 1 -6.784 5.801 10.193 99 H1* G 1 H1' G5' 1 -8.113 4.525 11.500 100 H8 G 1 H8 G5' 1 -8.327 1.536 9.125 101 H1 G 1 H1 G5' 1 -2.352 3.077 10.927 102 1H2 G 1 1H2 G5' 1 -3.921 5.907 12.273 103 2H2 G 1 2H2 G5' 1 -2.409 5.091 11.941 104 H5T G 1 H5' G5' 1 -11.512 3.209 8.157 105 1H5* A 2 1H5' A 2 -8.092 8.646 9.560 106 2H5* A 2 2H5' A 2 -8.075 9.695 8.138 107 H4* A 2 H4' A 2 -5.999 9.943 9.238 108 H3* A 2 H3' A 2 -5.582 8.120 6.822 109 1H2* A 2 H2' A 2 -3.217 8.739 7.242 110 2HO* A 2 HO2' A 2 -3.740 10.892 7.942 111 H1* A 2 H1' A 2 -3.405 8.088 9.818 112 H8 A 2 H8 A 2 -5.719 5.607 8.410 113 1H6 A 2 1H6 A 2 -0.737 2.056 7.458 114 2H6 A 2 2H6 A 2 -2.486 2.120 7.459 115 H2 A 2 H2 A 2 0.659 6.182 8.522 116 1H5* G 3 1H5' G 3 -2.795 11.820 4.515 117 2H5* G 3 2H5' G 3 -2.885 11.468 6.248 118 H4* G 3 H4' G 3 -0.603 11.434 5.504 119 H3* G 3 H3' G 3 -1.501 9.288 3.544 120 1H2* G 3 H2' G 3 0.745 8.456 3.670 121 2HO* G 3 HO2' G 3 2.365 9.592 4.712 122 H1* G 3 H1' G 3 0.878 8.608 6.367 123 H8 G 3 H8 G 3 -2.434 7.376 5.459 124 H1 G 3 H1 G 3 2.302 3.108 4.748 125 1H2 G 3 1H2 G 3 4.344 5.956 4.996 126 2H2 G 3 2H2 G 3 4.285 4.232 4.701 127 1H5* G 4 1H5' G 4 2.645 11.177 1.663 128 2H5* G 4 2H5' G 4 2.293 10.797 -0.016 129 H4* G 4 H4' G 4 4.365 9.655 1.107 130 H3* G 4 H3' G 4 2.273 8.170 -0.526 131 1H2* G 4 H2' G 4 3.792 6.318 -0.427 132 2HO* G 4 HO2' G 4 5.726 7.506 -0.774 133 H1* G 4 H1' G 4 4.324 6.535 2.117 134 H8 G 4 H8 G 4 0.755 7.169 1.500 135 H1 G 4 H1 G 4 2.514 1.020 0.863 136 1H2 G 4 1H2 G 4 5.735 2.321 1.235 137 2H2 G 4 2H2 G 4 4.754 0.896 0.973 138 1H5* A 5 1H5' A 5 6.661 7.409 -2.784 139 2H5* A 5 2H5' A 5 5.966 7.113 -4.370 140 H4* A 5 H4' A 5 7.239 5.145 -3.165 141 H3* A 5 H3' A 5 4.560 4.951 -4.584 142 1H2* A 5 H2' A 5 4.588 2.676 -4.130 143 2HO* A 5 HO2' A 5 7.403 3.000 -3.759 144 H1* A 5 H1' A 5 5.891 2.681 -1.808 145 H8 A 5 H8 A 5 2.859 4.868 -2.116 146 1H6 A 5 1H6 A 5 -0.595 -0.278 -1.698 147 2H6 A 5 2H6 A 5 -0.631 1.474 -1.663 148 H2 A 5 H2 A 5 3.691 -1.453 -2.118 149 1H5* C 6 1H5' C 6 7.526 1.784 -7.978 150 2H5* C 6 2H5' C 6 7.882 2.098 -6.274 151 H4* C 6 H4' C 6 7.776 -0.283 -6.460 152 H3* C 6 H3' C 6 5.288 0.177 -8.140 153 1H2* C 6 H2' C 6 4.479 -1.853 -7.345 154 2HO* C 6 HO2' C 6 7.155 -2.422 -6.541 155 H1* C 6 H1' C 6 5.486 -1.655 -4.728 156 1H4 C 6 1H4 C 6 -0.612 0.880 -5.232 157 2H4 C 6 2H4 C 6 -0.880 -0.810 -4.876 158 H5 C 6 H5 C 6 1.634 1.830 -5.667 159 H6 C 6 H6 C 6 3.991 1.223 -5.875 160 1H5* U 7 1H5' U 7 6.319 -4.199 -10.890 161 2H5* U 7 2H5' U 7 6.768 -3.832 -9.218 162 H4* U 7 H4' U 7 5.494 -5.743 -9.041 163 H3* U 7 H3' U 7 3.358 -4.600 -10.934 164 1H2* U 7 H2' U 7 1.963 -6.269 -9.820 165 2HO* U 7 HO2' U 7 4.173 -7.007 -8.284 166 H1* U 7 H1' U 7 2.592 -5.431 -7.432 167 H3 U 7 H3 U 7 -1.335 -3.431 -7.763 168 H5 U 7 H5 U 7 1.419 -0.604 -9.196 169 H6 U 7 H6 U 7 3.056 -2.308 -9.342 170 1H5* G 8 1H5' G3' 8 2.453 -9.356 -12.571 171 2H5* G 8 2H5' G3' 8 2.722 -8.779 -10.913 172 H4* G 8 H4' G3' 8 0.540 -9.879 -11.044 173 H3* G 8 H3' G3' 8 0.111 -8.012 -13.389 174 1H2* G 8 H2' G3' 8 -1.993 -7.522 -12.802 175 2HO* G 8 HO2' G3' 8 -3.293 -9.006 -11.614 176 H1* G 8 H1' G3' 8 -1.778 -8.126 -10.085 177 H8 G 8 H8 G3' 8 0.292 -5.424 -11.411 178 H1 G 8 H1 G3' 8 -5.657 -3.536 -9.964 179 1H2 G 8 1H2 G3' 8 -6.259 -6.983 -9.655 180 2H2 G 8 2H2 G3' 8 -6.939 -5.369 -9.620 181 H3T G 8 HO3' G3' 8 -1.030 -10.538 -12.916 Start of MODEL 6 1 1H5* C 1 1H5' C5' 1 -14.723 -1.667 -7.354 2 2H5* C 1 2H5' C5' 1 -13.489 -0.404 -7.537 3 H4* C 1 H4' C5' 1 -13.418 -2.974 -8.936 4 H3* C 1 H3' C5' 1 -12.398 -2.125 -6.275 5 1H2* C 1 1H2' C5' 1 -10.255 -3.776 -7.309 6 2H2* C 1 2H2' C5' 1 -10.273 -2.047 -6.822 7 H1* C 1 H1' C5' 1 -10.758 -3.232 -9.566 8 1H4 C 1 1H4 C5' 1 -5.621 1.044 -8.786 9 2H4 C 1 2H4 C5' 1 -4.969 -0.410 -9.515 10 H5 C 1 H5 C5' 1 -8.027 1.249 -8.169 11 H6 C 1 H6 C5' 1 -10.163 0.038 -8.162 12 H5T C 1 H5' C5' 1 -15.030 -1.510 -9.638 13 1H5* A 2 1H5' A 2 -11.097 -6.522 -7.342 14 2H5* A 2 2H5' A 2 -11.470 -7.475 -5.891 15 H4* A 2 H4' A 2 -9.392 -8.204 -6.916 16 H3* A 2 H3' A 2 -9.663 -7.455 -4.122 17 1H2* A 2 1H2' A 2 -6.838 -7.219 -4.234 18 2H2* A 2 2H2' A 2 -7.982 -5.850 -4.198 19 H1* A 2 H1' A 2 -6.599 -7.094 -6.644 20 H8 A 2 H8 A 2 -8.251 -3.804 -5.529 21 1H6 A 2 1H6 A 2 -2.858 -1.172 -7.221 22 2H6 A 2 2H6 A 2 -4.502 -0.846 -6.697 23 H2 A 2 H2 A 2 -2.381 -5.577 -7.454 24 1H5* G 3 1H5' G 3 -5.537 -11.356 -3.267 25 2H5* G 3 2H5' G 3 -5.880 -10.774 -4.898 26 H4* G 3 H4' G 3 -3.566 -10.458 -4.685 27 H3* G 3 H3' G 3 -4.189 -9.902 -1.836 28 1H2* G 3 1H2' G 3 -1.850 -8.319 -2.250 29 2H2* G 3 2H2' G 3 -3.479 -7.870 -1.797 30 H1* G 3 H1' G 3 -2.218 -8.272 -4.552 31 H8 G 3 H8 G 3 -4.985 -6.170 -2.995 32 H1 G 3 H1 G 3 0.186 -2.776 -4.708 33 1H2 G 3 1H2 G 3 1.583 -5.944 -5.236 34 2H2 G 3 2H2 G 3 1.858 -4.216 -5.181 35 1H5* T 4 1H5' T 4 0.606 -10.440 -2.843 36 2H5* T 4 2H5' T 4 1.313 -11.024 -1.337 37 H4* T 4 H4' T 4 2.543 -9.165 -2.403 38 H3* T 4 H3' T 4 1.407 -8.999 0.412 39 1H2* T 4 1H2' T 4 3.085 -6.712 0.105 40 2H2* T 4 2H2' T 4 1.394 -6.886 0.612 41 H1* T 4 H1' T 4 2.587 -6.397 -2.046 42 H3 T 4 H3 T 4 0.827 -2.228 -1.829 43 1H5M T 4 1H5M T 4 -2.660 -4.709 0.807 44 2H5M T 4 2H5M T 4 -3.372 -4.062 -0.686 45 3H5M T 4 3H5M T 4 -3.040 -5.798 -0.543 46 H6 T 4 H6 T 4 -0.735 -6.662 -0.823 47 1H5* C 5 1H5' C 5 5.942 -7.717 -0.396 48 2H5* C 5 2H5' C 5 6.920 -7.878 1.068 49 H4* C 5 H4' C 5 7.136 -5.658 -0.108 50 H3* C 5 H3' C 5 6.102 -5.897 2.739 51 1H2* C 5 1H2' C 5 6.640 -3.058 2.233 52 2H2* C 5 2H2' C 5 5.197 -3.946 2.787 53 H1* C 5 H1' C 5 6.018 -3.346 -0.065 54 1H4 C 5 1H4 C 5 -0.210 -1.458 1.538 55 2H4 C 5 2H4 C 5 0.665 0.039 1.337 56 H5 C 5 H5 C 5 0.892 -3.641 1.603 57 H6 C 5 H6 C 5 3.060 -4.791 1.163 58 1H5* C 6 1H5' C 6 9.851 -2.430 4.370 59 2H5* C 6 2H5' C 6 8.989 -2.296 2.825 60 H4* C 6 H4' C 6 8.817 -0.214 4.184 61 H3* C 6 H3' C 6 7.304 -1.970 6.144 62 1H2* C 6 1H2' C 6 7.310 0.944 6.317 63 2H2* C 6 2H2' C 6 6.061 -0.304 6.687 64 H1* C 6 H1' C 6 6.612 1.109 4.226 65 1H4 C 6 1H4 C 6 0.330 0.864 4.519 66 2H4 C 6 2H4 C 6 0.327 -0.822 4.936 67 H5 C 6 H5 C 6 2.448 -2.259 4.340 68 H6 C 6 H6 C 6 4.913 -1.992 4.506 69 1H5* T 7 1H5' T 7 9.517 2.270 9.023 70 2H5* T 7 2H5' T 7 9.119 2.101 7.305 71 H4* T 7 H4' T 7 8.093 4.154 8.085 72 H3* T 7 H3' T 7 7.322 2.439 10.331 73 1H2* T 7 1H2' T 7 5.136 4.299 10.229 74 2H2* T 7 2H2' T 7 5.171 2.523 10.216 75 H1* T 7 H1' T 7 5.426 4.492 8.005 76 H3 T 7 H3 T 7 0.949 3.082 7.345 77 1H5M T 7 1H5M T 7 3.115 -1.191 8.883 78 2H5M T 7 2H5M T 7 2.378 -1.367 7.279 79 3H5M T 7 3H5M T 7 4.137 -1.254 7.435 80 H6 T 7 H6 T 7 5.187 0.975 8.042 81 1H5* C 8 1H5' C3' 8 6.307 7.158 13.020 82 2H5* C 8 2H5' C3' 8 5.965 6.984 11.296 83 H4* C 8 H4' C3' 8 4.125 7.984 12.486 84 H3* C 8 H3' C3' 8 4.591 5.820 14.454 85 1H2* C 8 1H2' C3' 8 1.709 5.910 14.363 86 2H2* C 8 2H2' C3' 8 2.754 4.612 14.061 87 H1* C 8 H1' C3' 8 1.428 6.706 12.201 88 1H4 C 8 1H4 C3' 8 0.423 0.403 10.125 89 2H4 C 8 2H4 C3' 8 -1.089 1.259 9.935 90 H5 C 8 H5 C3' 8 2.441 1.464 11.125 91 H6 C 8 H6 C3' 8 3.291 3.567 12.068 92 H3T C 8 HO3' C3' 8 3.294 7.241 15.678 93 1H5* G 1 1H5' G5' 1 -12.266 3.495 11.007 94 2H5* G 1 2H5' G5' 1 -12.399 4.591 9.613 95 H4* G 1 H4' G5' 1 -10.463 5.137 11.143 96 H3* G 1 H3' G5' 1 -9.982 4.351 8.261 97 1H2* G 1 H2' G5' 1 -7.803 4.285 8.586 98 2HO* G 1 HO2' G5' 1 -8.171 6.417 10.477 99 H1* G 1 H1' G5' 1 -7.947 4.409 11.543 100 H8 G 1 H8 G5' 1 -8.232 1.422 9.147 101 H1 G 1 H1 G5' 1 -2.216 2.926 10.843 102 1H2 G 1 1H2 G5' 1 -3.764 5.671 12.382 103 2H2 G 1 2H2 G5' 1 -2.253 4.895 11.959 104 H5T G 1 H5' G5' 1 -12.618 2.399 9.025 105 1H5* A 2 1H5' A 2 -8.128 8.605 9.479 106 2H5* A 2 2H5' A 2 -8.161 9.561 7.991 107 H4* A 2 H4' A 2 -6.076 9.927 9.039 108 H3* A 2 H3' A 2 -5.645 7.978 6.727 109 1H2* A 2 H2' A 2 -3.291 8.689 7.079 110 2HO* A 2 HO2' A 2 -3.880 10.861 7.682 111 H1* A 2 H1' A 2 -3.422 8.143 9.676 112 H8 A 2 H8 A 2 -5.733 5.594 8.383 113 1H6 A 2 1H6 A 2 -0.741 2.067 7.403 114 2H6 A 2 2H6 A 2 -2.490 2.113 7.443 115 H2 A 2 H2 A 2 0.641 6.211 8.400 116 1H5* G 3 1H5' G 3 -2.969 11.635 4.201 117 2H5* G 3 2H5' G 3 -3.061 11.384 5.952 118 H4* G 3 H4' G 3 -0.770 11.383 5.253 119 H3* G 3 H3' G 3 -1.560 9.142 3.355 120 1H2* G 3 H2' G 3 0.720 8.394 3.551 121 2HO* G 3 HO2' G 3 1.705 10.479 3.495 122 H1* G 3 H1' G 3 0.782 8.621 6.242 123 H8 G 3 H8 G 3 -2.496 7.301 5.332 124 H1 G 3 H1 G 3 2.298 3.096 4.676 125 1H2 G 3 1H2 G 3 4.307 5.967 4.896 126 2H2 G 3 2H2 G 3 4.265 4.240 4.614 127 1H5* G 4 1H5' G 4 2.578 11.104 1.479 128 2H5* G 4 2H5' G 4 2.247 10.645 -0.186 129 H4* G 4 H4' G 4 4.340 9.620 1.034 130 H3* G 4 H3' G 4 2.353 8.047 -0.643 131 1H2* G 4 H2' G 4 3.901 6.222 -0.460 132 2HO* G 4 HO2' G 4 5.700 8.099 0.674 133 H1* G 4 H1' G 4 4.313 6.474 2.094 134 H8 G 4 H8 G 4 0.768 7.105 1.372 135 H1 G 4 H1 G 4 2.543 0.948 0.828 136 1H2 G 4 1H2 G 4 5.752 2.254 1.297 137 2H2 G 4 2H2 G 4 4.780 0.821 1.043 138 1H5* A 5 1H5' A 5 6.808 7.316 -2.756 139 2H5* A 5 2H5' A 5 6.167 7.003 -4.360 140 H4* A 5 H4' A 5 7.395 5.043 -3.090 141 H3* A 5 H3' A 5 4.775 4.860 -4.617 142 1H2* A 5 H2' A 5 4.748 2.595 -4.140 143 2HO* A 5 HO2' A 5 7.552 2.853 -3.647 144 H1* A 5 H1' A 5 5.992 2.593 -1.781 145 H8 A 5 H8 A 5 2.970 4.783 -2.168 146 1H6 A 5 1H6 A 5 -0.485 -0.366 -1.721 147 2H6 A 5 2H6 A 5 -0.524 1.386 -1.706 148 H2 A 5 H2 A 5 3.806 -1.539 -2.111 149 1H5* C 6 1H5' C 6 7.769 1.649 -7.928 150 2H5* C 6 2H5' C 6 8.078 1.933 -6.209 151 H4* C 6 H4' C 6 7.892 -0.446 -6.441 152 H3* C 6 H3' C 6 5.443 0.129 -8.142 153 1H2* C 6 H2' C 6 4.568 -1.898 -7.380 154 2HO* C 6 HO2' C 6 6.488 -3.144 -7.747 155 H1* C 6 H1' C 6 5.565 -1.741 -4.751 156 1H4 C 6 1H4 C 6 -0.477 0.918 -5.192 157 2H4 C 6 2H4 C 6 -0.766 -0.769 -4.833 158 H5 C 6 H5 C 6 1.779 1.823 -5.676 159 H6 C 6 H6 C 6 4.129 1.173 -5.896 160 1H5* U 7 1H5' U 7 6.180 -4.109 -11.225 161 2H5* U 7 2H5' U 7 6.792 -3.939 -9.573 162 H4* U 7 H4' U 7 5.393 -5.747 -9.392 163 H3* U 7 H3' U 7 3.229 -4.389 -11.107 164 1H2* U 7 H2' U 7 1.829 -6.069 -10.003 165 2HO* U 7 HO2' U 7 2.706 -7.459 -8.522 166 H1* U 7 H1' U 7 2.624 -5.376 -7.617 167 H3 U 7 H3 U 7 -1.251 -3.230 -7.701 168 H5 U 7 H5 U 7 1.538 -0.436 -9.136 169 H6 U 7 H6 U 7 3.119 -2.182 -9.395 170 1H5* G 8 1H5' G3' 8 2.039 -9.028 -12.909 171 2H5* G 8 2H5' G3' 8 2.421 -8.548 -11.243 172 H4* G 8 H4' G3' 8 0.187 -9.546 -11.302 173 H3* G 8 H3' G3' 8 -0.280 -7.547 -13.531 174 1H2* G 8 H2' G3' 8 -2.336 -7.035 -12.819 175 2HO* G 8 HO2' G3' 8 -2.481 -9.506 -11.402 176 H1* G 8 H1' G3' 8 -2.002 -7.741 -10.143 177 H8 G 8 H8 G3' 8 0.107 -5.068 -11.450 178 H1 G 8 H1 G3' 8 -5.751 -3.053 -9.812 179 1H2 G 8 1H2 G3' 8 -6.435 -6.488 -9.573 180 2H2 G 8 2H2 G3' 8 -7.077 -4.862 -9.489 181 H3T G 8 HO3' G3' 8 -1.526 -10.034 -13.188 Start of MODEL 7 1 1H5* C 1 1H5' C5' 1 -14.556 -1.130 -7.066 2 2H5* C 1 2H5' C5' 1 -14.122 -0.342 -8.600 3 H4* C 1 H4' C5' 1 -13.412 -2.686 -8.614 4 H3* C 1 H3' C5' 1 -12.271 -1.992 -5.971 5 1H2* C 1 1H2' C5' 1 -10.223 -3.650 -7.076 6 2H2* C 1 2H2' C5' 1 -10.171 -1.903 -6.633 7 H1* C 1 H1' C5' 1 -10.773 -3.150 -9.324 8 1H4 C 1 1H4 C5' 1 -5.533 1.060 -8.744 9 2H4 C 1 2H4 C5' 1 -4.906 -0.431 -9.417 10 H5 C 1 H5 C5' 1 -7.929 1.323 -8.117 11 H6 C 1 H6 C5' 1 -10.087 0.145 -8.051 12 H5T C 1 H5' C5' 1 -12.780 -0.090 -6.125 13 1H5* A 2 1H5' A 2 -11.129 -6.442 -7.109 14 2H5* A 2 2H5' A 2 -11.488 -7.365 -5.636 15 H4* A 2 H4' A 2 -9.428 -8.117 -6.683 16 H3* A 2 H3' A 2 -9.648 -7.330 -3.891 17 1H2* A 2 1H2' A 2 -6.818 -7.153 -4.071 18 2H2* A 2 2H2' A 2 -7.936 -5.766 -4.001 19 H1* A 2 H1' A 2 -6.630 -7.028 -6.480 20 H8 A 2 H8 A 2 -8.218 -3.724 -5.318 21 1H6 A 2 1H6 A 2 -2.857 -1.141 -7.189 22 2H6 A 2 2H6 A 2 -4.477 -0.797 -6.603 23 H2 A 2 H2 A 2 -2.438 -5.547 -7.458 24 1H5* G 3 1H5' G 3 -5.554 -11.294 -3.108 25 2H5* G 3 2H5' G 3 -5.947 -10.716 -4.727 26 H4* G 3 H4' G 3 -3.620 -10.437 -4.606 27 H3* G 3 H3' G 3 -4.114 -9.864 -1.738 28 1H2* G 3 1H2' G 3 -1.773 -8.314 -2.256 29 2H2* G 3 2H2' G 3 -3.373 -7.838 -1.734 30 H1* G 3 H1' G 3 -2.231 -8.260 -4.536 31 H8 G 3 H8 G 3 -4.922 -6.136 -2.877 32 H1 G 3 H1 G 3 0.201 -2.765 -4.759 33 1H2 G 3 1H2 G 3 1.585 -5.927 -5.304 34 2H2 G 3 2H2 G 3 1.864 -4.199 -5.241 35 1H5* T 4 1H5' T 4 0.625 -10.442 -2.898 36 2H5* T 4 2H5' T 4 1.388 -11.033 -1.422 37 H4* T 4 H4' T 4 2.571 -9.162 -2.535 38 H3* T 4 H3' T 4 1.570 -9.025 0.329 39 1H2* T 4 1H2' T 4 3.211 -6.716 -0.044 40 2H2* T 4 2H2' T 4 1.548 -6.915 0.547 41 H1* T 4 H1' T 4 2.595 -6.385 -2.166 42 H3 T 4 H3 T 4 0.780 -2.255 -1.866 43 1H5M T 4 1H5M T 4 -3.351 -4.229 -0.619 44 2H5M T 4 2H5M T 4 -2.917 -5.917 -0.294 45 3H5M T 4 3H5M T 4 -2.569 -4.662 0.914 46 H6 T 4 H6 T 4 -0.656 -6.710 -0.775 47 1H5* C 5 1H5' C 5 7.098 -7.839 0.963 48 2H5* C 5 2H5' C 5 6.178 -7.711 -0.538 49 H4* C 5 H4' C 5 7.294 -5.622 -0.245 50 H3* C 5 H3' C 5 6.242 -5.888 2.595 51 1H2* C 5 1H2' C 5 6.777 -3.039 2.097 52 2H2* C 5 2H2' C 5 5.340 -3.938 2.654 53 H1* C 5 H1' C 5 6.143 -3.323 -0.197 54 1H4 C 5 1H4 C 5 -0.085 -1.508 1.509 55 2H4 C 5 2H4 C 5 0.771 0.001 1.320 56 H5 C 5 H5 C 5 1.031 -3.674 1.514 57 H6 C 5 H6 C 5 3.202 -4.801 1.032 58 1H5* C 6 1H5' C 6 9.138 -2.267 2.764 59 2H5* C 6 2H5' C 6 9.923 -2.433 4.349 60 H4* C 6 H4' C 6 8.941 -0.197 4.128 61 H3* C 6 H3' C 6 7.429 -1.978 6.066 62 1H2* C 6 1H2' C 6 7.395 0.932 6.275 63 2H2* C 6 2H2' C 6 6.156 -0.336 6.614 64 H1* C 6 H1' C 6 6.717 1.120 4.178 65 1H4 C 6 1H4 C 6 0.436 0.757 4.507 66 2H4 C 6 2H4 C 6 0.466 -0.930 4.912 67 H5 C 6 H5 C 6 2.607 -2.329 4.258 68 H6 C 6 H6 C 6 5.074 -2.017 4.399 69 1H5* T 7 1H5' T 7 9.179 2.093 7.316 70 2H5* T 7 2H5' T 7 9.567 2.220 9.041 71 H4* T 7 H4' T 7 8.140 4.113 8.164 72 H3* T 7 H3' T 7 7.328 2.307 10.332 73 1H2* T 7 1H2' T 7 5.134 4.171 10.221 74 2H2* T 7 2H2' T 7 5.171 2.394 10.179 75 H1* T 7 H1' T 7 5.464 4.438 8.050 76 H3 T 7 H3 T 7 0.997 3.006 7.296 77 1H5M T 7 1H5M T 7 2.442 -1.433 7.207 78 2H5M T 7 2H5M T 7 4.203 -1.307 7.331 79 3H5M T 7 3H5M T 7 3.207 -1.263 8.798 80 H6 T 7 H6 T 7 5.246 0.916 7.965 81 1H5* C 8 1H5' C3' 8 5.786 6.694 11.322 82 2H5* C 8 2H5' C3' 8 6.023 6.873 13.067 83 H4* C 8 H4' C3' 8 3.850 7.632 12.603 84 H3* C 8 H3' C3' 8 3.709 4.824 13.855 85 1H2* C 8 1H2' C3' 8 1.266 5.254 13.748 86 2H2* C 8 2H2' C3' 8 1.599 6.980 13.880 87 H1* C 8 H1' C3' 8 1.180 6.663 11.421 88 1H4 C 8 1H4 C3' 8 0.199 0.305 9.960 89 2H4 C 8 2H4 C3' 8 -1.372 1.072 9.984 90 H5 C 8 H5 C3' 8 2.252 1.448 10.754 91 H6 C 8 H6 C3' 8 3.138 3.556 11.514 92 H3T C 8 HO3' C3' 8 3.331 6.114 15.669 93 1H5* G 1 1H5' G5' 1 -12.436 5.007 9.450 94 2H5* G 1 2H5' G5' 1 -11.842 3.344 9.320 95 H4* G 1 H4' G5' 1 -10.582 5.231 11.180 96 H3* G 1 H3' G5' 1 -10.073 4.757 8.248 97 1H2* G 1 H2' G5' 1 -7.896 4.555 8.579 98 2HO* G 1 HO2' G5' 1 -7.270 6.569 9.329 99 H1* G 1 H1' G5' 1 -8.124 4.332 11.532 100 H8 G 1 H8 G5' 1 -8.446 1.668 8.777 101 H1 G 1 H1 G5' 1 -2.463 2.628 10.918 102 1H2 G 1 1H2 G5' 1 -3.950 5.223 12.740 103 2H2 G 1 2H2 G5' 1 -2.458 4.447 12.255 104 H5T G 1 H5' G5' 1 -12.731 4.591 11.699 105 1H5* A 2 1H5' A 2 -7.944 8.761 9.769 106 2H5* A 2 2H5' A 2 -7.988 9.840 8.367 107 H4* A 2 H4' A 2 -5.816 9.988 9.234 108 H3* A 2 H3' A 2 -5.675 8.026 6.897 109 1H2* A 2 H2' A 2 -3.280 8.573 7.087 110 2HO* A 2 HO2' A 2 -2.556 10.038 8.549 111 H1* A 2 H1' A 2 -3.287 8.134 9.721 112 H8 A 2 H8 A 2 -5.658 5.567 8.592 113 1H6 A 2 1H6 A 2 -0.739 1.994 7.446 114 2H6 A 2 2H6 A 2 -2.483 2.052 7.582 115 H2 A 2 H2 A 2 0.711 6.149 8.300 116 1H5* G 3 1H5' G 3 -2.975 11.629 4.352 117 2H5* G 3 2H5' G 3 -3.022 11.283 6.089 118 H4* G 3 H4' G 3 -0.755 11.287 5.275 119 H3* G 3 H3' G 3 -1.667 9.075 3.397 120 1H2* G 3 H2' G 3 0.590 8.285 3.475 121 2HO* G 3 HO2' G 3 2.231 9.470 4.413 122 H1* G 3 H1' G 3 0.803 8.515 6.164 123 H8 G 3 H8 G 3 -2.499 7.166 5.371 124 H1 G 3 H1 G 3 2.339 3.023 4.626 125 1H2 G 3 1H2 G 3 4.311 5.924 4.788 126 2H2 G 3 2H2 G 3 4.288 4.193 4.536 127 1H5* G 4 1H5' G 4 2.392 11.059 1.458 128 2H5* G 4 2H5' G 4 2.076 10.634 -0.218 129 H4* G 4 H4' G 4 4.175 9.590 0.973 130 H3* G 4 H3' G 4 2.183 8.022 -0.706 131 1H2* G 4 H2' G 4 3.749 6.214 -0.539 132 2HO* G 4 HO2' G 4 5.666 7.451 -0.832 133 H1* G 4 H1' G 4 4.192 6.465 2.013 134 H8 G 4 H8 G 4 0.628 7.020 1.293 135 H1 G 4 H1 G 4 2.545 0.909 0.756 136 1H2 G 4 1H2 G 4 5.720 2.285 1.201 137 2H2 G 4 2H2 G 4 4.779 0.833 0.939 138 1H5* A 5 1H5' A 5 6.013 7.011 -4.418 139 2H5* A 5 2H5' A 5 6.654 7.358 -2.820 140 H4* A 5 H4' A 5 7.281 5.090 -3.120 141 H3* A 5 H3' A 5 4.651 4.819 -4.615 142 1H2* A 5 H2' A 5 4.746 2.548 -4.151 143 2HO* A 5 HO2' A 5 6.907 2.144 -4.820 144 H1* A 5 H1' A 5 5.929 2.631 -1.769 145 H8 A 5 H8 A 5 2.873 4.736 -2.242 146 1H6 A 5 1H6 A 5 -0.481 -0.484 -1.826 147 2H6 A 5 2H6 A 5 -0.555 1.266 -1.812 148 H2 A 5 H2 A 5 3.847 -1.559 -2.185 149 1H5* C 6 1H5' C 6 8.029 2.049 -6.398 150 2H5* C 6 2H5' C 6 7.622 1.757 -8.096 151 H4* C 6 H4' C 6 7.914 -0.328 -6.595 152 H3* C 6 H3' C 6 5.393 0.142 -8.221 153 1H2* C 6 H2' C 6 4.616 -1.908 -7.429 154 2HO* C 6 HO2' C 6 7.301 -2.456 -6.644 155 H1* C 6 H1' C 6 5.637 -1.705 -4.821 156 1H4 C 6 1H4 C 6 -0.461 0.831 -5.305 157 2H4 C 6 2H4 C 6 -0.724 -0.860 -4.950 158 H5 C 6 H5 C 6 1.787 1.784 -5.731 159 H6 C 6 H6 C 6 4.140 1.176 -5.946 160 1H5* U 7 1H5' U 7 6.720 -3.823 -9.403 161 2H5* U 7 2H5' U 7 6.260 -4.130 -11.085 162 H4* U 7 H4' U 7 5.382 -5.700 -9.309 163 H3* U 7 H3' U 7 3.243 -4.379 -11.086 164 1H2* U 7 H2' U 7 1.814 -6.036 -10.012 165 2HO* U 7 HO2' U 7 4.051 -6.952 -8.610 166 H1* U 7 H1' U 7 2.551 -5.349 -7.606 167 H3 U 7 H3 U 7 -1.317 -3.194 -7.768 168 H5 U 7 H5 U 7 1.500 -0.410 -9.168 169 H6 U 7 H6 U 7 3.084 -2.156 -9.380 170 1H5* G 8 1H5' G3' 8 2.445 -8.529 -11.232 171 2H5* G 8 2H5' G3' 8 2.109 -9.015 -12.906 172 H4* G 8 H4' G3' 8 0.215 -9.534 -11.362 173 H3* G 8 H3' G3' 8 -0.201 -7.515 -13.584 174 1H2* G 8 H2' G3' 8 -2.276 -7.011 -12.914 175 2HO* G 8 HO2' G3' 8 -2.776 -9.402 -12.988 176 H1* G 8 H1' G3' 8 -2.000 -7.748 -10.239 177 H8 G 8 H8 G3' 8 0.119 -5.046 -11.494 178 H1 G 8 H1 G3' 8 -5.716 -3.066 -9.731 179 1H2 G 8 1H2 G3' 8 -6.389 -6.506 -9.524 180 2H2 G 8 2H2 G3' 8 -7.029 -4.881 -9.391 181 H3T G 8 HO3' G3' 8 -1.282 -9.274 -14.492 Start of MODEL 8 1 1H5* C 1 1H5' C5' 1 -14.124 -0.139 -8.563 2 2H5* C 1 2H5' C5' 1 -14.222 -0.745 -6.893 3 H4* C 1 H4' C5' 1 -13.438 -2.471 -8.591 4 H3* C 1 H3' C5' 1 -12.167 -1.761 -6.036 5 1H2* C 1 1H2' C5' 1 -10.209 -3.515 -7.155 6 2H2* C 1 2H2' C5' 1 -10.088 -1.769 -6.732 7 H1* C 1 H1' C5' 1 -10.745 -3.051 -9.386 8 1H4 C 1 1H4 C5' 1 -5.593 1.291 -8.905 9 2H4 C 1 2H4 C5' 1 -4.952 -0.183 -9.607 10 H5 C 1 H5 C5' 1 -7.990 1.500 -8.237 11 H6 C 1 H6 C5' 1 -10.122 0.264 -8.132 12 H5T C 1 H5' C5' 1 -13.202 1.281 -7.015 13 1H5* A 2 1H5' A 2 -11.221 -6.282 -7.114 14 2H5* A 2 2H5' A 2 -11.572 -7.176 -5.623 15 H4* A 2 H4' A 2 -9.543 -7.982 -6.748 16 H3* A 2 H3' A 2 -9.741 -7.302 -3.941 17 1H2* A 2 1H2' A 2 -6.921 -7.073 -4.081 18 2H2* A 2 2H2' A 2 -8.051 -5.695 -4.023 19 H1* A 2 H1' A 2 -6.711 -6.944 -6.495 20 H8 A 2 H8 A 2 -8.273 -3.631 -5.313 21 1H6 A 2 1H6 A 2 -4.524 -0.728 -6.605 22 2H6 A 2 2H6 A 2 -2.898 -1.077 -7.171 23 H2 A 2 H2 A 2 -2.495 -5.489 -7.425 24 1H5* G 3 1H5' G 3 -5.626 -11.259 -3.217 25 2H5* G 3 2H5' G 3 -5.969 -10.668 -4.844 26 H4* G 3 H4' G 3 -3.650 -10.388 -4.652 27 H3* G 3 H3' G 3 -4.223 -9.850 -1.791 28 1H2* G 3 1H2' G 3 -1.870 -8.298 -2.220 29 2H2* G 3 2H2' G 3 -3.487 -7.825 -1.744 30 H1* G 3 H1' G 3 -2.262 -8.226 -4.517 31 H8 G 3 H8 G 3 -4.982 -6.098 -2.919 32 H1 G 3 H1 G 3 0.190 -2.747 -4.718 33 1H2 G 3 1H2 G 3 1.572 -5.919 -5.214 34 2H2 G 3 2H2 G 3 1.853 -4.192 -5.172 35 1H5* T 4 1H5' T 4 0.552 -10.444 -2.855 36 2H5* T 4 2H5' T 4 1.276 -11.050 -1.365 37 H4* T 4 H4' T 4 2.506 -9.189 -2.435 38 H3* T 4 H3' T 4 1.422 -9.037 0.399 39 1H2* T 4 1H2' T 4 3.103 -6.754 0.078 40 2H2* T 4 2H2' T 4 1.419 -6.930 0.614 41 H1* T 4 H1' T 4 2.564 -6.425 -2.065 42 H3 T 4 H3 T 4 0.832 -2.253 -1.835 43 1H5M T 4 1H5M T 4 -2.632 -4.696 0.860 44 2H5M T 4 2H5M T 4 -3.359 -4.065 -0.633 45 3H5M T 4 3H5M T 4 -3.029 -5.799 -0.474 46 H6 T 4 H6 T 4 -0.733 -6.675 -0.777 47 1H5* C 5 1H5' C 5 6.967 -7.900 1.161 48 2H5* C 5 2H5' C 5 6.089 -7.804 -0.365 49 H4* C 5 H4' C 5 7.189 -5.707 -0.109 50 H3* C 5 H3' C 5 6.139 -5.920 2.735 51 1H2* C 5 1H2' C 5 6.668 -3.080 2.191 52 2H2* C 5 2H2' C 5 5.229 -3.971 2.754 53 H1* C 5 H1' C 5 6.055 -3.401 -0.100 54 1H4 C 5 1H4 C 5 -0.158 -1.522 1.627 55 2H4 C 5 2H4 C 5 0.708 -0.023 1.404 56 H5 C 5 H5 C 5 0.944 -3.698 1.636 57 H6 C 5 H6 C 5 3.106 -4.843 1.150 58 1H5* C 6 1H5' C 6 9.005 -2.291 2.785 59 2H5* C 6 2H5' C 6 9.830 -2.408 4.353 60 H4* C 6 H4' C 6 8.812 -0.186 4.098 61 H3* C 6 H3' C 6 7.388 -1.942 6.122 62 1H2* C 6 1H2' C 6 7.301 0.967 6.264 63 2H2* C 6 2H2' C 6 6.097 -0.313 6.665 64 H1* C 6 H1' C 6 6.568 1.099 4.187 65 1H4 C 6 1H4 C 6 0.301 0.638 4.584 66 2H4 C 6 2H4 C 6 0.354 -1.052 4.987 67 H5 C 6 H5 C 6 2.520 -2.413 4.400 68 H6 C 6 H6 C 6 4.986 -2.059 4.515 69 1H5* T 7 1H5' T 7 9.086 2.185 7.167 70 2H5* T 7 2H5' T 7 9.534 2.405 8.867 71 H4* T 7 H4' T 7 8.026 4.218 7.946 72 H3* T 7 H3' T 7 7.335 2.508 10.238 73 1H2* T 7 1H2' T 7 5.123 4.335 10.144 74 2H2* T 7 2H2' T 7 5.185 2.557 10.172 75 H1* T 7 H1' T 7 5.338 4.477 7.922 76 H3 T 7 H3 T 7 0.907 2.903 7.321 77 1H5M T 7 1H5M T 7 3.229 -1.254 8.947 78 2H5M T 7 2H5M T 7 2.470 -1.495 7.361 79 3H5M T 7 3H5M T 7 4.227 -1.322 7.483 80 H6 T 7 H6 T 7 5.212 0.952 8.028 81 1H5* C 8 1H5' C3' 8 5.975 6.985 10.940 82 2H5* C 8 2H5' C3' 8 6.355 7.359 12.628 83 H4* C 8 H4' C3' 8 4.163 8.141 12.058 84 H3* C 8 H3' C3' 8 4.641 6.180 14.226 85 1H2* C 8 1H2' C3' 8 1.764 6.240 14.141 86 2H2* C 8 2H2' C3' 8 2.813 4.923 13.955 87 H1* C 8 H1' C3' 8 1.462 6.831 11.925 88 1H4 C 8 1H4 C3' 8 0.539 0.392 10.282 89 2H4 C 8 2H4 C3' 8 -0.967 1.223 9.974 90 H5 C 8 H5 C3' 8 2.512 1.522 11.275 91 H6 C 8 H6 C3' 8 3.344 3.697 12.074 92 H3T C 8 HO3' C3' 8 4.399 8.458 14.463 93 1H5* G 1 1H5' G5' 1 -12.370 4.236 9.813 94 2H5* G 1 2H5' G5' 1 -12.149 3.150 11.202 95 H4* G 1 H4' G5' 1 -10.402 4.854 11.274 96 H3* G 1 H3' G5' 1 -10.037 4.110 8.368 97 1H2* G 1 H2' G5' 1 -7.850 4.018 8.593 98 2HO* G 1 HO2' G5' 1 -8.109 6.199 10.446 99 H1* G 1 H1' G5' 1 -7.852 4.234 11.555 100 H8 G 1 H8 G5' 1 -8.125 1.163 9.267 101 H1 G 1 H1 G5' 1 -2.107 2.882 10.738 102 1H2 G 1 1H2 G5' 1 -3.680 5.662 12.182 103 2H2 G 1 2H2 G5' 1 -2.164 4.900 11.754 104 H5T G 1 H5' G5' 1 -12.532 2.046 9.221 105 1H5* A 2 1H5' A 2 -8.190 8.419 9.475 106 2H5* A 2 2H5' A 2 -8.296 9.354 7.976 107 H4* A 2 H4' A 2 -6.150 9.712 8.917 108 H3* A 2 H3' A 2 -5.850 7.734 6.614 109 1H2* A 2 H2' A 2 -3.487 8.392 6.851 110 2HO* A 2 HO2' A 2 -2.861 9.897 8.326 111 H1* A 2 H1' A 2 -3.507 7.942 9.475 112 H8 A 2 H8 A 2 -5.814 5.346 8.247 113 1H6 A 2 1H6 A 2 -0.774 1.874 7.299 114 2H6 A 2 2H6 A 2 -2.522 1.896 7.334 115 H2 A 2 H2 A 2 0.541 6.066 8.209 116 1H5* G 3 1H5' G 3 -3.181 11.431 4.120 117 2H5* G 3 2H5' G 3 -3.304 11.115 5.856 118 H4* G 3 H4' G 3 -1.001 11.183 5.197 119 H3* G 3 H3' G 3 -1.689 8.960 3.238 120 1H2* G 3 H2' G 3 0.620 8.290 3.478 121 2HO* G 3 HO2' G 3 1.523 10.411 3.494 122 H1* G 3 H1' G 3 0.591 8.444 6.168 123 H8 G 3 H8 G 3 -2.616 7.040 5.134 124 H1 G 3 H1 G 3 2.323 2.985 4.689 125 1H2 G 3 1H2 G 3 4.242 5.912 4.934 126 2H2 G 3 2H2 G 3 4.254 4.180 4.675 127 1H5* G 4 1H5' G 4 2.436 11.044 1.430 128 2H5* G 4 2H5' G 4 2.138 10.541 -0.229 129 H4* G 4 H4' G 4 4.232 9.574 1.066 130 H3* G 4 H3' G 4 2.324 7.948 -0.655 131 1H2* G 4 H2' G 4 3.943 6.171 -0.413 132 2HO* G 4 HO2' G 4 5.830 7.465 -0.626 133 H1* G 4 H1' G 4 4.224 6.441 2.152 134 H8 G 4 H8 G 4 0.693 7.005 1.316 135 H1 G 4 H1 G 4 2.585 0.882 0.820 136 1H2 G 4 1H2 G 4 4.813 0.787 1.060 137 2H2 G 4 2H2 G 4 5.762 2.232 1.335 138 1H5* A 5 1H5' A 5 6.225 6.970 -4.283 139 2H5* A 5 2H5' A 5 6.880 7.268 -2.680 140 H4* A 5 H4' A 5 7.465 4.992 -3.048 141 H3* A 5 H3' A 5 4.823 4.831 -4.538 142 1H2* A 5 H2' A 5 4.824 2.558 -4.118 143 2HO* A 5 HO2' A 5 6.715 1.396 -3.638 144 H1* A 5 H1' A 5 6.050 2.527 -1.753 145 H8 A 5 H8 A 5 3.040 4.737 -2.149 146 1H6 A 5 1H6 A 5 -0.437 -0.404 -1.752 147 2H6 A 5 2H6 A 5 -0.470 1.347 -1.722 148 H2 A 5 H2 A 5 3.852 -1.587 -2.142 149 1H5* C 6 1H5' C 6 8.126 1.950 -6.235 150 2H5* C 6 2H5' C 6 7.768 1.685 -7.948 151 H4* C 6 H4' C 6 7.964 -0.422 -6.488 152 H3* C 6 H3' C 6 5.474 0.132 -8.135 153 1H2* C 6 H2' C 6 4.645 -1.917 -7.388 154 2HO* C 6 HO2' C 6 7.315 -2.529 -6.605 155 H1* C 6 H1' C 6 5.646 -1.777 -4.767 156 1H4 C 6 1H4 C 6 -0.403 0.870 -5.219 157 2H4 C 6 2H4 C 6 -0.698 -0.819 -4.883 158 H5 C 6 H5 C 6 1.853 1.785 -5.659 159 H6 C 6 H6 C 6 4.201 1.145 -5.868 160 1H5* U 7 1H5' U 7 6.706 -3.853 -9.363 161 2H5* U 7 2H5' U 7 6.222 -4.128 -11.045 162 H4* U 7 H4' U 7 5.306 -5.689 -9.261 163 H3* U 7 H3' U 7 3.190 -4.305 -11.023 164 1H2* U 7 H2' U 7 1.764 -5.978 -9.956 165 2HO* U 7 HO2' U 7 2.591 -7.389 -8.478 166 H1* U 7 H1' U 7 2.525 -5.302 -7.553 167 H3 U 7 H3 U 7 -1.342 -3.137 -7.690 168 H5 U 7 H5 U 7 1.480 -0.352 -9.082 169 H6 U 7 H6 U 7 3.061 -2.101 -9.307 170 1H5* G 8 1H5' G3' 8 2.362 -8.439 -11.178 171 2H5* G 8 2H5' G3' 8 2.023 -8.924 -12.852 172 H4* G 8 H4' G3' 8 0.128 -9.443 -11.311 173 H3* G 8 H3' G3' 8 -0.286 -7.408 -13.522 174 1H2* G 8 H2' G3' 8 -2.353 -6.899 -12.847 175 2HO* G 8 HO2' G3' 8 -2.840 -9.293 -12.944 176 H1* G 8 H1' G3' 8 -2.083 -7.657 -10.177 177 H8 G 8 H8 G3' 8 0.057 -4.961 -11.409 178 H1 G 8 H1 G3' 8 -5.797 -2.950 -9.742 179 1H2 G 8 1H2 G3' 8 -6.483 -6.388 -9.515 180 2H2 G 8 2H2 G3' 8 -7.121 -4.761 -9.412 181 H3T G 8 HO3' G3' 8 0.008 -9.643 -14.043 Start of MODEL 9 1 1H5* C 1 1H5' C5' 1 -13.542 0.283 -9.306 2 2H5* C 1 2H5' C5' 1 -13.782 -0.272 -7.634 3 H4* C 1 H4' C5' 1 -12.958 -2.075 -9.229 4 H3* C 1 H3' C5' 1 -11.839 -1.344 -6.609 5 1H2* C 1 1H2' C5' 1 -9.901 -3.231 -7.536 6 2H2* C 1 2H2' C5' 1 -9.722 -1.481 -7.146 7 H1* C 1 H1' C5' 1 -10.243 -2.802 -9.808 8 1H4 C 1 1H4 C5' 1 -4.948 1.333 -9.084 9 2H4 C 1 2H4 C5' 1 -4.328 -0.188 -9.699 10 H5 C 1 H5 C5' 1 -7.374 1.657 -8.576 11 H6 C 1 H6 C5' 1 -9.561 0.515 -8.590 12 H5T C 1 H5' C5' 1 -12.674 1.700 -7.716 13 1H5* A 2 1H5' A 2 -11.054 -5.943 -7.495 14 2H5* A 2 2H5' A 2 -11.548 -6.771 -6.004 15 H4* A 2 H4' A 2 -9.489 -7.709 -6.959 16 H3* A 2 H3' A 2 -9.820 -6.891 -4.194 17 1H2* A 2 1H2' A 2 -6.983 -6.870 -4.195 18 2H2* A 2 2H2' A 2 -8.021 -5.422 -4.207 19 H1* A 2 H1' A 2 -6.632 -6.783 -6.587 20 H8 A 2 H8 A 2 -8.115 -3.383 -5.549 21 1H6 A 2 1H6 A 2 -4.225 -0.649 -6.799 22 2H6 A 2 2H6 A 2 -2.606 -1.069 -7.331 23 H2 A 2 H2 A 2 -2.339 -5.500 -7.407 24 1H5* G 3 1H5' G 3 -5.990 -11.054 -3.116 25 2H5* G 3 2H5' G 3 -6.273 -10.481 -4.761 26 H4* G 3 H4' G 3 -3.955 -10.275 -4.543 27 H3* G 3 H3' G 3 -4.537 -9.704 -1.692 28 1H2* G 3 1H2' G 3 -2.129 -8.229 -2.111 29 2H2* G 3 2H2' G 3 -3.729 -7.704 -1.641 30 H1* G 3 H1' G 3 -2.498 -8.140 -4.403 31 H8 G 3 H8 G 3 -5.177 -5.937 -2.811 32 H1 G 3 H1 G 3 0.033 -2.711 -4.717 33 1H2 G 3 1H2 G 3 1.379 -5.903 -5.145 34 2H2 G 3 2H2 G 3 1.682 -4.179 -5.116 35 1H5* T 4 1H5' T 4 0.211 -10.452 -2.694 36 2H5* T 4 2H5' T 4 0.924 -11.048 -1.196 37 H4* T 4 H4' T 4 2.162 -9.201 -2.320 38 H3* T 4 H3' T 4 1.165 -9.053 0.545 39 1H2* T 4 1H2' T 4 2.833 -6.765 0.175 40 2H2* T 4 2H2' T 4 1.171 -6.942 0.769 41 H1* T 4 H1' T 4 2.224 -6.418 -1.943 42 H3 T 4 H3 T 4 0.416 -2.290 -1.776 43 1H5M T 4 1H5M T 4 -3.722 -4.227 -0.498 44 2H5M T 4 2H5M T 4 -3.286 -5.896 -0.086 45 3H5M T 4 3H5M T 4 -2.961 -4.584 1.065 46 H6 T 4 H6 T 4 -1.026 -6.703 -0.540 47 1H5* C 5 1H5' C 5 6.730 -7.931 1.103 48 2H5* C 5 2H5' C 5 5.789 -7.848 -0.386 49 H4* C 5 H4' C 5 6.895 -5.753 -0.209 50 H3* C 5 H3' C 5 5.993 -5.940 2.687 51 1H2* C 5 1H2' C 5 6.513 -3.107 2.088 52 2H2* C 5 2H2' C 5 5.100 -3.983 2.742 53 H1* C 5 H1' C 5 5.774 -3.440 -0.152 54 1H4 C 5 1H4 C 5 -0.368 -1.526 1.754 55 2H4 C 5 2H4 C 5 0.483 -0.030 1.470 56 H5 C 5 H5 C 5 0.734 -3.700 1.780 57 H6 C 5 H6 C 5 2.882 -4.856 1.258 58 1H5* C 6 1H5' C 6 8.888 -2.351 2.497 59 2H5* C 6 2H5' C 6 9.805 -2.422 4.016 60 H4* C 6 H4' C 6 8.777 -0.198 3.735 61 H3* C 6 H3' C 6 7.498 -1.871 5.920 62 1H2* C 6 1H2' C 6 7.420 1.044 5.950 63 2H2* C 6 2H2' C 6 6.247 -0.219 6.485 64 H1* C 6 H1' C 6 6.539 1.092 3.926 65 1H4 C 6 1H4 C 6 0.312 0.629 4.784 66 2H4 C 6 2H4 C 6 0.413 -1.039 5.256 67 H5 C 6 H5 C 6 2.530 -2.415 4.538 68 H6 C 6 H6 C 6 4.992 -2.052 4.490 69 1H5* T 7 1H5' T 7 9.260 2.304 6.705 70 2H5* T 7 2H5' T 7 9.810 2.575 8.368 71 H4* T 7 H4' T 7 8.251 4.363 7.488 72 H3* T 7 H3' T 7 7.725 2.727 9.865 73 1H2* T 7 1H2' T 7 5.478 4.537 9.839 74 2H2* T 7 2H2' T 7 5.556 2.761 9.940 75 H1* T 7 H1' T 7 5.555 4.614 7.630 76 H3 T 7 H3 T 7 1.090 2.990 7.430 77 1H5M T 7 1H5M T 7 3.567 -1.088 8.997 78 2H5M T 7 2H5M T 7 2.700 -1.392 7.479 79 3H5M T 7 3H5M T 7 4.459 -1.205 7.468 80 H6 T 7 H6 T 7 5.460 1.095 7.853 81 1H5* C 8 1H5' C3' 8 6.177 7.141 10.647 82 2H5* C 8 2H5' C3' 8 6.580 7.485 12.334 83 H4* C 8 H4' C3' 8 4.345 8.146 12.020 84 H3* C 8 H3' C3' 8 4.419 5.470 13.542 85 1H2* C 8 1H2' C3' 8 1.960 5.830 13.633 86 2H2* C 8 2H2' C3' 8 2.252 7.565 13.568 87 H1* C 8 H1' C3' 8 1.611 7.006 11.203 88 1H4 C 8 1H4 C3' 8 0.736 0.541 10.298 89 2H4 C 8 2H4 C3' 8 -0.855 1.258 10.359 90 H5 C 8 H5 C3' 8 2.784 1.780 10.878 91 H6 C 8 H6 C3' 8 3.662 3.961 11.416 92 H3T C 8 HO3' C3' 8 5.470 7.248 14.466 93 1H5* G 1 1H5' G5' 1 -11.996 2.981 11.677 94 2H5* G 1 2H5' G5' 1 -12.220 3.953 10.207 95 H4* G 1 H4' G5' 1 -10.250 4.666 11.633 96 H3* G 1 H3' G5' 1 -9.828 3.727 8.787 97 1H2* G 1 H2' G5' 1 -7.641 3.791 9.043 98 2HO* G 1 HO2' G5' 1 -8.059 5.990 10.847 99 H1* G 1 H1' G5' 1 -7.697 4.054 11.988 100 H8 G 1 H8 G5' 1 -7.951 0.940 9.760 101 H1 G 1 H1 G5' 1 -1.946 2.811 11.078 102 1H2 G 1 1H2 G5' 1 -3.546 5.564 12.531 103 2H2 G 1 2H2 G5' 1 -2.024 4.831 12.074 104 H5T G 1 H5' G5' 1 -11.226 2.295 9.033 105 1H5* A 2 1H5' A 2 -8.174 8.098 9.759 106 2H5* A 2 2H5' A 2 -8.322 9.002 8.247 107 H4* A 2 H4' A 2 -6.242 9.546 9.212 108 H3* A 2 H3' A 2 -5.780 7.582 6.926 109 1H2* A 2 H2' A 2 -3.456 8.374 7.150 110 2HO* A 2 HO2' A 2 -4.359 10.093 9.175 111 H1* A 2 H1' A 2 -3.427 7.918 9.766 112 H8 A 2 H8 A 2 -5.676 5.224 8.687 113 1H6 A 2 1H6 A 2 -0.571 1.885 7.646 114 2H6 A 2 2H6 A 2 -2.315 1.852 7.785 115 H2 A 2 H2 A 2 0.647 6.153 8.278 116 1H5* G 3 1H5' G 3 -3.401 11.352 4.349 117 2H5* G 3 2H5' G 3 -3.396 11.022 6.089 118 H4* G 3 H4' G 3 -1.141 11.148 5.230 119 H3* G 3 H3' G 3 -1.983 8.898 3.368 120 1H2* G 3 H2' G 3 0.292 8.183 3.406 121 2HO* G 3 HO2' G 3 1.918 9.436 4.286 122 H1* G 3 H1' G 3 0.579 8.453 6.084 123 H8 G 3 H8 G 3 -2.693 6.986 5.398 124 H1 G 3 H1 G 3 2.247 2.964 4.680 125 1H2 G 3 1H2 G 3 4.139 5.916 4.642 126 2H2 G 3 2H2 G 3 4.149 4.175 4.447 127 1H5* G 4 1H5' G 4 2.010 11.020 1.405 128 2H5* G 4 2H5' G 4 1.675 10.613 -0.272 129 H4* G 4 H4' G 4 3.810 9.573 0.860 130 H3* G 4 H3' G 4 1.777 8.048 -0.805 131 1H2* G 4 H2' G 4 3.228 6.203 -0.671 132 2HO* G 4 HO2' G 4 5.346 6.358 0.006 133 H1* G 4 H1' G 4 3.869 6.441 1.857 134 H8 G 4 H8 G 4 0.282 6.968 1.192 135 H1 G 4 H1 G 4 2.218 0.855 0.814 136 1H2 G 4 1H2 G 4 4.447 0.785 0.971 137 2H2 G 4 2H2 G 4 5.391 2.242 1.196 138 1H5* A 5 1H5' A 5 5.769 7.002 -4.381 139 2H5* A 5 2H5' A 5 6.267 7.368 -2.740 140 H4* A 5 H4' A 5 6.962 5.109 -2.997 141 H3* A 5 H3' A 5 4.439 4.781 -4.656 142 1H2* A 5 H2' A 5 4.510 2.522 -4.140 143 2HO* A 5 HO2' A 5 6.417 1.475 -3.492 144 H1* A 5 H1' A 5 5.594 2.642 -1.710 145 H8 A 5 H8 A 5 2.506 4.665 -2.360 146 1H6 A 5 1H6 A 5 -0.754 -0.596 -1.867 147 2H6 A 5 2H6 A 5 -0.849 1.152 -1.901 148 H2 A 5 H2 A 5 3.610 -1.604 -2.052 149 1H5* C 6 1H5' C 6 7.969 2.005 -6.020 150 2H5* C 6 2H5' C 6 7.752 1.655 -7.741 151 H4* C 6 H4' C 6 7.910 -0.381 -6.169 152 H3* C 6 H3' C 6 5.553 0.005 -8.044 153 1H2* C 6 H2' C 6 4.705 -2.021 -7.250 154 2HO* C 6 HO2' C 6 7.315 -2.526 -6.227 155 H1* C 6 H1' C 6 5.504 -1.736 -4.580 156 1H4 C 6 1H4 C 6 -0.554 0.762 -5.527 157 2H4 C 6 2H4 C 6 -0.840 -0.903 -5.083 158 H5 C 6 H5 C 6 1.700 1.690 -5.911 159 H6 C 6 H6 C 6 4.072 1.092 -5.939 160 1H5* U 7 1H5' U 7 6.914 -4.024 -8.953 161 2H5* U 7 2H5' U 7 6.554 -4.388 -10.648 162 H4* U 7 H4' U 7 5.489 -5.841 -8.851 163 H3* U 7 H3' U 7 3.533 -4.542 -10.844 164 1H2* U 7 H2' U 7 1.993 -6.132 -9.778 165 2HO* U 7 HO2' U 7 3.606 -7.757 -9.460 166 H1* U 7 H1' U 7 2.584 -5.309 -7.379 167 H3 U 7 H3 U 7 -1.189 -3.052 -7.871 168 H5 U 7 H5 U 7 1.784 -0.441 -9.284 169 H6 U 7 H6 U 7 3.319 -2.240 -9.311 170 1H5* G 8 1H5' G3' 8 2.659 -8.763 -10.948 171 2H5* G 8 2H5' G3' 8 2.373 -9.235 -12.636 172 H4* G 8 H4' G3' 8 0.413 -9.682 -11.121 173 H3* G 8 H3' G3' 8 0.140 -7.751 -13.437 174 1H2* G 8 H2' G3' 8 -1.952 -7.160 -12.865 175 2HO* G 8 HO2' G3' 8 -2.231 -9.583 -11.390 176 H1* G 8 H1' G3' 8 -1.793 -7.786 -10.154 177 H8 G 8 H8 G3' 8 0.450 -5.204 -11.452 178 H1 G 8 H1 G3' 8 -5.352 -2.970 -9.912 179 1H2 G 8 1H2 G3' 8 -6.159 -6.376 -9.623 180 2H2 G 8 2H2 G3' 8 -6.741 -4.725 -9.567 181 H3T G 8 HO3' G3' 8 -1.178 -10.199 -13.072 Start of MODEL 10 1 1H5* C 1 1H5' C5' 1 -14.527 -0.900 -7.837 2 2H5* C 1 2H5' C5' 1 -13.963 -0.186 -9.367 3 H4* C 1 H4' C5' 1 -13.295 -2.549 -9.188 4 H3* C 1 H3' C5' 1 -12.325 -1.677 -6.525 5 1H2* C 1 1H2' C5' 1 -10.234 -3.440 -7.373 6 2H2* C 1 2H2' C5' 1 -10.178 -1.669 -7.045 7 H1* C 1 H1' C5' 1 -10.622 -3.084 -9.681 8 1H4 C 1 1H4 C5' 1 -5.389 1.133 -9.187 9 2H4 C 1 2H4 C5' 1 -4.744 -0.413 -9.701 10 H5 C 1 H5 C5' 1 -7.804 1.447 -8.665 11 H6 C 1 H6 C5' 1 -9.971 0.281 -8.591 12 H5T C 1 H5' C5' 1 -13.591 1.166 -7.560 13 1H5* A 2 1H5' A 2 -11.226 -6.219 -7.305 14 2H5* A 2 2H5' A 2 -11.657 -7.044 -5.793 15 H4* A 2 H4' A 2 -9.561 -7.871 -6.723 16 H3* A 2 H3' A 2 -9.892 -6.929 -3.985 17 1H2* A 2 1H2' A 2 -7.048 -6.852 -4.063 18 2H2* A 2 2H2' A 2 -8.128 -5.435 -4.076 19 H1* A 2 H1' A 2 -6.760 -6.802 -6.462 20 H8 A 2 H8 A 2 -8.360 -3.443 -5.477 21 1H6 A 2 1H6 A 2 -2.931 -0.971 -7.300 22 2H6 A 2 2H6 A 2 -4.566 -0.592 -6.784 23 H2 A 2 H2 A 2 -2.523 -5.383 -7.342 24 1H5* G 3 1H5' G 3 -5.940 -10.962 -2.891 25 2H5* G 3 2H5' G 3 -6.310 -10.434 -4.533 26 H4* G 3 H4' G 3 -3.985 -10.175 -4.416 27 H3* G 3 H3' G 3 -4.475 -9.541 -1.560 28 1H2* G 3 1H2' G 3 -2.112 -8.039 -2.096 29 2H2* G 3 2H2' G 3 -3.709 -7.529 -1.595 30 H1* G 3 H1' G 3 -2.562 -8.026 -4.384 31 H8 G 3 H8 G 3 -5.215 -5.814 -2.785 32 H1 G 3 H1 G 3 -0.001 -2.605 -4.711 33 1H2 G 3 1H2 G 3 1.324 -5.812 -5.122 34 2H2 G 3 2H2 G 3 1.638 -4.090 -5.116 35 1H5* T 4 1H5' T 4 0.256 -10.253 -2.755 36 2H5* T 4 2H5' T 4 1.015 -10.829 -1.273 37 H4* T 4 H4' T 4 2.231 -9.004 -2.443 38 H3* T 4 H3' T 4 1.279 -8.823 0.434 39 1H2* T 4 1H2' T 4 2.963 -6.556 0.025 40 2H2* T 4 2H2' T 4 1.303 -6.717 0.638 41 H1* T 4 H1' T 4 2.331 -6.224 -2.090 42 H3 T 4 H3 T 4 0.613 -2.052 -1.832 43 1H5M T 4 1H5M T 4 -2.790 -4.356 0.987 44 2H5M T 4 2H5M T 4 -3.552 -3.902 -0.551 45 3H5M T 4 3H5M T 4 -3.169 -5.601 -0.221 46 H6 T 4 H6 T 4 -0.910 -6.456 -0.660 47 1H5* C 5 1H5' C 5 6.847 -7.759 0.968 48 2H5* C 5 2H5' C 5 5.912 -7.618 -0.522 49 H4* C 5 H4' C 5 7.074 -5.550 -0.260 50 H3* C 5 H3' C 5 6.084 -5.790 2.603 51 1H2* C 5 1H2' C 5 6.651 -2.953 2.093 52 2H2* C 5 2H2' C 5 5.208 -3.830 2.674 53 H1* C 5 H1' C 5 5.977 -3.226 -0.186 54 1H4 C 5 1H4 C 5 -0.191 -1.287 1.595 55 2H4 C 5 2H4 C 5 0.685 0.207 1.387 56 H5 C 5 H5 C 5 0.884 -3.468 1.606 57 H6 C 5 H6 C 5 3.031 -4.643 1.093 58 1H5* C 6 1H5' C 6 9.058 -2.205 2.702 59 2H5* C 6 2H5' C 6 9.879 -2.397 4.265 60 H4* C 6 H4' C 6 8.912 -0.137 4.077 61 H3* C 6 H3' C 6 7.474 -1.923 6.064 62 1H2* C 6 1H2' C 6 7.442 0.983 6.287 63 2H2* C 6 2H2' C 6 6.217 -0.285 6.663 64 H1* C 6 H1' C 6 6.688 1.188 4.223 65 1H4 C 6 1H4 C 6 0.405 0.784 4.614 66 2H4 C 6 2H4 C 6 0.447 -0.915 4.980 67 H5 C 6 H5 C 6 2.592 -2.275 4.393 68 H6 C 6 H6 C 6 5.059 -1.957 4.482 69 1H5* T 7 1H5' T 7 9.259 2.152 7.232 70 2H5* T 7 2H5' T 7 9.706 2.305 8.940 71 H4* T 7 H4' T 7 8.228 4.173 8.075 72 H3* T 7 H3' T 7 7.527 2.409 10.316 73 1H2* T 7 1H2' T 7 5.330 4.260 10.286 74 2H2* T 7 2H2' T 7 5.372 2.484 10.258 75 H1* T 7 H1' T 7 5.544 4.474 8.068 76 H3 T 7 H3 T 7 1.088 2.968 7.401 77 1H5M T 7 1H5M T 7 3.330 -1.251 8.933 78 2H5M T 7 2H5M T 7 2.619 -1.446 7.320 79 3H5M T 7 3H5M T 7 4.373 -1.297 7.501 80 H6 T 7 H6 T 7 5.371 0.950 8.071 81 1H5* C 8 1H5' C3' 8 6.258 6.893 11.138 82 2H5* C 8 2H5' C3' 8 6.588 7.221 12.845 83 H4* C 8 H4' C3' 8 4.415 8.039 12.184 84 H3* C 8 H3' C3' 8 4.823 6.109 14.385 85 1H2* C 8 1H2' C3' 8 1.944 6.165 14.210 86 2H2* C 8 2H2' C3' 8 2.998 4.847 14.081 87 H1* C 8 H1' C3' 8 1.711 6.722 11.981 88 1H4 C 8 1H4 C3' 8 0.865 0.249 10.416 89 2H4 C 8 2H4 C3' 8 -0.618 1.075 10.000 90 H5 C 8 H5 C3' 8 2.790 1.402 11.460 91 H6 C 8 H6 C3' 8 3.589 3.589 12.247 92 H3T C 8 HO3' C3' 8 3.097 8.350 14.024 93 1H5* G 1 1H5' G5' 1 -12.141 3.484 9.592 94 2H5* G 1 2H5' G5' 1 -11.858 2.563 11.086 95 H4* G 1 H4' G5' 1 -10.206 4.354 10.969 96 H3* G 1 H3' G5' 1 -9.749 3.312 8.163 97 1H2* G 1 H2' G5' 1 -7.560 3.479 8.417 98 2HO* G 1 HO2' G5' 1 -8.108 5.741 10.109 99 H1* G 1 H1' G5' 1 -7.619 3.884 11.337 100 H8 G 1 H8 G5' 1 -7.728 0.654 9.276 101 H1 G 1 H1 G5' 1 -1.808 2.818 10.544 102 1H2 G 1 1H2 G5' 1 -3.528 5.625 11.746 103 2H2 G 1 2H2 G5' 1 -1.973 4.912 11.378 104 H5T G 1 H5' G5' 1 -10.690 1.058 9.790 105 1H5* A 2 1H5' A 2 -8.420 7.851 8.991 106 2H5* A 2 2H5' A 2 -8.470 8.699 7.439 107 H4* A 2 H4' A 2 -6.501 9.328 8.661 108 H3* A 2 H3' A 2 -5.756 7.507 6.330 109 1H2* A 2 H2' A 2 -3.489 8.391 6.846 110 2HO* A 2 HO2' A 2 -4.278 10.483 7.485 111 H1* A 2 H1' A 2 -3.694 7.726 9.403 112 H8 A 2 H8 A 2 -5.788 5.092 7.917 113 1H6 A 2 1H6 A 2 -0.562 1.869 7.185 114 2H6 A 2 2H6 A 2 -2.308 1.831 7.097 115 H2 A 2 H2 A 2 0.523 6.079 8.315 116 1H5* G 3 1H5' G 3 -3.203 11.428 4.093 117 2H5* G 3 2H5' G 3 -3.373 11.114 5.827 118 H4* G 3 H4' G 3 -1.050 11.261 5.264 119 H3* G 3 H3' G 3 -1.606 9.071 3.232 120 1H2* G 3 H2' G 3 0.691 8.418 3.543 121 2HO* G 3 HO2' G 3 2.112 9.677 4.739 122 H1* G 3 H1' G 3 0.593 8.541 6.236 123 H8 G 3 H8 G 3 -2.561 7.118 5.072 124 H1 G 3 H1 G 3 2.421 3.102 4.728 125 1H2 G 3 1H2 G 3 4.317 6.019 5.116 126 2H2 G 3 2H2 G 3 4.334 4.294 4.812 127 1H5* G 4 1H5' G 4 2.494 11.193 1.518 128 2H5* G 4 2H5' G 4 2.210 10.746 -0.159 129 H4* G 4 H4' G 4 4.274 9.714 1.107 130 H3* G 4 H3' G 4 2.332 8.161 -0.639 131 1H2* G 4 H2' G 4 3.834 6.314 -0.409 132 2HO* G 4 HO2' G 4 5.641 8.179 0.733 133 H1* G 4 H1' G 4 4.192 6.554 2.157 134 H8 G 4 H8 G 4 0.673 7.227 1.322 135 H1 G 4 H1 G 4 2.423 1.065 0.812 136 1H2 G 4 1H2 G 4 5.620 2.339 1.387 137 2H2 G 4 2H2 G 4 4.644 0.918 1.081 138 1H5* A 5 1H5' A 5 6.254 7.046 -4.222 139 2H5* A 5 2H5' A 5 6.856 7.318 -2.595 140 H4* A 5 H4' A 5 7.378 5.027 -2.956 141 H3* A 5 H3' A 5 4.775 4.940 -4.518 142 1H2* A 5 H2' A 5 4.698 2.668 -4.085 143 2HO* A 5 HO2' A 5 6.546 1.458 -3.545 144 H1* A 5 H1' A 5 5.892 2.619 -1.697 145 H8 A 5 H8 A 5 2.930 4.873 -2.136 146 1H6 A 5 1H6 A 5 -0.637 -0.217 -1.819 147 2H6 A 5 2H6 A 5 -0.645 1.535 -1.788 148 H2 A 5 H2 A 5 3.644 -1.460 -2.120 149 1H5* C 6 1H5' C 6 8.060 1.948 -6.077 150 2H5* C 6 2H5' C 6 7.763 1.682 -7.801 151 H4* C 6 H4' C 6 7.851 -0.429 -6.328 152 H3* C 6 H3' C 6 5.442 0.195 -8.064 153 1H2* C 6 H2' C 6 4.527 -1.819 -7.362 154 2HO* C 6 HO2' C 6 5.741 -3.481 -6.418 155 H1* C 6 H1' C 6 5.475 -1.725 -4.703 156 1H4 C 6 1H4 C 6 -0.539 0.979 -5.288 157 2H4 C 6 2H4 C 6 -0.855 -0.712 -4.981 158 H5 C 6 H5 C 6 1.741 1.882 -5.651 159 H6 C 6 H6 C 6 4.088 1.219 -5.819 160 1H5* U 7 1H5' U 7 6.741 -3.878 -9.183 161 2H5* U 7 2H5' U 7 6.265 -4.211 -10.856 162 H4* U 7 H4' U 7 5.371 -5.719 -8.989 163 H3* U 7 H3' U 7 3.275 -4.501 -10.887 164 1H2* U 7 H2' U 7 1.847 -6.130 -9.749 165 2HO* U 7 HO2' U 7 2.652 -7.426 -8.164 166 H1* U 7 H1' U 7 2.512 -5.276 -7.378 167 H3 U 7 H3 U 7 -1.363 -3.170 -7.758 168 H5 U 7 H5 U 7 1.468 -0.452 -9.253 169 H6 U 7 H6 U 7 3.062 -2.199 -9.346 170 1H5* G 8 1H5' G3' 8 2.538 -8.676 -10.793 171 2H5* G 8 2H5' G3' 8 2.223 -9.271 -12.437 172 H4* G 8 H4' G3' 8 0.327 -9.719 -10.856 173 H3* G 8 H3' G3' 8 -0.098 -7.900 -13.239 174 1H2* G 8 H2' G3' 8 -2.181 -7.349 -12.628 175 2HO* G 8 HO2' G3' 8 -3.479 -8.778 -11.351 176 H1* G 8 H1' G3' 8 -1.929 -7.881 -9.901 177 H8 G 8 H8 G3' 8 0.181 -5.264 -11.336 178 H1 G 8 H1 G3' 8 -5.711 -3.212 -9.875 179 1H2 G 8 1H2 G3' 8 -6.379 -6.632 -9.449 180 2H2 G 8 2H2 G3' 8 -7.025 -5.004 -9.457 181 H3T G 8 HO3' G3' 8 -1.295 -10.383 -12.693 Start of MODEL 11 1 1H5* C 1 1H5' C5' 1 -14.437 -0.484 -8.754 2 2H5* C 1 2H5' C5' 1 -13.482 -0.097 -7.316 3 H4* C 1 H4' C5' 1 -13.508 -2.683 -8.684 4 H3* C 1 H3' C5' 1 -12.360 -1.750 -6.098 5 1H2* C 1 1H2' C5' 1 -10.317 -3.520 -7.134 6 2H2* C 1 2H2' C5' 1 -10.264 -1.771 -6.724 7 H1* C 1 H1' C5' 1 -10.881 -3.051 -9.393 8 1H4 C 1 1H4 C5' 1 -5.618 1.118 -8.974 9 2H4 C 1 2H4 C5' 1 -5.021 -0.378 -9.664 10 H5 C 1 H5 C5' 1 -7.988 1.406 -8.285 11 H6 C 1 H6 C5' 1 -10.152 0.255 -8.152 12 H5T C 1 H5' C5' 1 -14.618 -1.809 -6.240 13 1H5* A 2 1H5' A 2 -11.278 -6.223 -7.014 14 2H5* A 2 2H5' A 2 -11.602 -7.108 -5.510 15 H4* A 2 H4' A 2 -9.594 -7.929 -6.614 16 H3* A 2 H3' A 2 -9.697 -7.063 -3.837 17 1H2* A 2 1H2' A 2 -6.869 -6.966 -4.128 18 2H2* A 2 2H2' A 2 -7.953 -5.552 -4.042 19 H1* A 2 H1' A 2 -6.768 -6.882 -6.546 20 H8 A 2 H8 A 2 -8.271 -3.532 -5.403 21 1H6 A 2 1H6 A 2 -2.849 -1.082 -7.267 22 2H6 A 2 2H6 A 2 -4.467 -0.702 -6.701 23 H2 A 2 H2 A 2 -2.524 -5.506 -7.484 24 1H5* G 3 1H5' G 3 -5.692 -11.085 -3.066 25 2H5* G 3 2H5' G 3 -6.095 -10.518 -4.687 26 H4* G 3 H4' G 3 -3.761 -10.278 -4.588 27 H3* G 3 H3' G 3 -4.227 -9.658 -1.723 28 1H2* G 3 1H2' G 3 -1.865 -8.160 -2.273 29 2H2* G 3 2H2' G 3 -3.456 -7.648 -1.756 30 H1* G 3 H1' G 3 -2.329 -8.131 -4.552 31 H8 G 3 H8 G 3 -4.977 -5.934 -2.930 32 H1 G 3 H1 G 3 0.244 -2.694 -4.770 33 1H2 G 3 1H2 G 3 1.556 -5.896 -5.275 34 2H2 G 3 2H2 G 3 1.875 -4.175 -5.224 35 1H5* T 4 1H5' T 4 0.504 -10.342 -2.907 36 2H5* T 4 2H5' T 4 1.241 -10.963 -1.428 37 H4* T 4 H4' T 4 2.498 -9.127 -2.516 38 H3* T 4 H3' T 4 1.454 -8.976 0.330 39 1H2* T 4 1H2' T 4 3.151 -6.706 0.006 40 2H2* T 4 2H2' T 4 1.469 -6.874 0.557 41 H1* T 4 H1' T 4 2.600 -6.353 -2.124 42 H3 T 4 H3 T 4 0.893 -2.175 -1.896 43 1H5M T 4 1H5M T 4 -2.571 -4.580 0.826 44 2H5M T 4 2H5M T 4 -3.301 -3.951 -0.664 45 3H5M T 4 3H5M T 4 -2.986 -5.688 -0.499 46 H6 T 4 H6 T 4 -0.691 -6.583 -0.813 47 1H5* C 5 1H5' C 5 7.009 -7.889 1.074 48 2H5* C 5 2H5' C 5 6.131 -7.755 -0.450 49 H4* C 5 H4' C 5 7.256 -5.675 -0.151 50 H3* C 5 H3' C 5 6.189 -5.927 2.683 51 1H2* C 5 1H2' C 5 6.730 -3.080 2.186 52 2H2* C 5 2H2' C 5 5.282 -3.970 2.722 53 H1* C 5 H1' C 5 6.130 -3.362 -0.121 54 1H4 C 5 1H4 C 5 -0.090 -1.496 1.581 55 2H4 C 5 2H4 C 5 0.775 0.005 1.363 56 H5 C 5 H5 C 5 1.012 -3.662 1.600 57 H6 C 5 H6 C 5 3.175 -4.811 1.107 58 1H5* C 6 1H5' C 6 9.130 -2.323 2.882 59 2H5* C 6 2H5' C 6 9.878 -2.493 4.484 60 H4* C 6 H4' C 6 8.902 -0.247 4.205 61 H3* C 6 H3' C 6 7.401 -1.991 6.183 62 1H2* C 6 1H2' C 6 7.350 0.922 6.327 63 2H2* C 6 2H2' C 6 6.117 -0.340 6.693 64 H1* C 6 H1' C 6 6.673 1.062 4.229 65 1H4 C 6 1H4 C 6 0.396 0.684 4.558 66 2H4 C 6 2H4 C 6 0.435 -0.989 5.019 67 H5 C 6 H5 C 6 2.575 -2.400 4.372 68 H6 C 6 H6 C 6 5.044 -2.079 4.517 69 1H5* T 7 1H5' T 7 9.117 2.120 7.291 70 2H5* T 7 2H5' T 7 9.541 2.309 9.001 71 H4* T 7 H4' T 7 8.075 4.158 8.096 72 H3* T 7 H3' T 7 7.311 2.408 10.334 73 1H2* T 7 1H2' T 7 5.124 4.259 10.238 74 2H2* T 7 2H2' T 7 5.167 2.482 10.215 75 H1* T 7 H1' T 7 5.399 4.463 8.025 76 H3 T 7 H3 T 7 0.936 2.977 7.364 77 1H5M T 7 1H5M T 7 2.436 -1.439 7.277 78 2H5M T 7 2H5M T 7 4.192 -1.306 7.456 79 3H5M T 7 3H5M T 7 3.149 -1.253 8.890 80 H6 T 7 H6 T 7 5.210 0.939 8.027 81 1H5* C 8 1H5' C3' 8 5.982 6.892 11.121 82 2H5* C 8 2H5' C3' 8 6.343 7.215 12.823 83 H4* C 8 H4' C3' 8 4.169 8.039 12.247 84 H3* C 8 H3' C3' 8 4.610 6.025 14.369 85 1H2* C 8 1H2' C3' 8 1.733 6.106 14.271 86 2H2* C 8 2H2' C3' 8 2.777 4.790 14.051 87 H1* C 8 H1' C3' 8 1.451 6.763 12.063 88 1H4 C 8 1H4 C3' 8 0.476 0.380 10.238 89 2H4 C 8 2H4 C3' 8 -1.027 1.228 9.969 90 H5 C 8 H5 C3' 8 2.455 1.464 11.283 91 H6 C 8 H6 C3' 8 3.305 3.612 12.134 92 H3T C 8 HO3' C3' 8 2.909 8.303 14.131 93 1H5* G 1 1H5' G5' 1 -12.235 3.264 11.069 94 2H5* G 1 2H5' G5' 1 -12.379 4.287 9.621 95 H4* G 1 H4' G5' 1 -10.438 4.924 11.098 96 H3* G 1 H3' G5' 1 -9.942 3.952 8.273 97 1H2* G 1 H2' G5' 1 -7.760 3.987 8.610 98 2HO* G 1 HO2' G5' 1 -8.223 6.183 10.409 99 H1* G 1 H1' G5' 1 -7.922 4.232 11.552 100 H8 G 1 H8 G5' 1 -8.178 1.142 9.290 101 H1 G 1 H1 G5' 1 -2.171 2.874 10.778 102 1H2 G 1 1H2 G5' 1 -3.760 5.614 12.281 103 2H2 G 1 2H2 G5' 1 -2.238 4.873 11.835 104 H5T G 1 H5' G5' 1 -12.600 2.102 9.100 105 1H5* A 2 1H5' A 2 -8.239 8.289 9.277 106 2H5* A 2 2H5' A 2 -8.308 9.188 7.757 107 H4* A 2 H4' A 2 -6.281 9.718 8.804 108 H3* A 2 H3' A 2 -5.703 7.732 6.563 109 1H2* A 2 H2' A 2 -3.388 8.505 6.925 110 2HO* A 2 HO2' A 2 -4.442 10.286 8.822 111 H1* A 2 H1' A 2 -3.509 8.041 9.533 112 H8 A 2 H8 A 2 -5.783 5.416 8.334 113 1H6 A 2 1H6 A 2 -0.759 1.940 7.375 114 2H6 A 2 2H6 A 2 -2.508 1.976 7.419 115 H2 A 2 H2 A 2 0.578 6.126 8.308 116 1H5* G 3 1H5' G 3 -3.111 11.417 4.057 117 2H5* G 3 2H5' G 3 -3.237 11.144 5.803 118 H4* G 3 H4' G 3 -0.927 11.183 5.138 119 H3* G 3 H3' G 3 -1.648 8.924 3.235 120 1H2* G 3 H2' G 3 0.654 8.231 3.477 121 2HO* G 3 HO2' G 3 1.613 10.306 3.442 122 H1* G 3 H1' G 3 0.636 8.435 6.161 123 H8 G 3 H8 G 3 -2.615 7.088 5.203 124 H1 G 3 H1 G 3 2.223 2.917 4.678 125 1H2 G 3 1H2 G 3 4.196 5.816 4.891 126 2H2 G 3 2H2 G 3 4.182 4.084 4.643 127 1H5* G 4 1H5' G 4 2.443 11.025 1.440 128 2H5* G 4 2H5' G 4 2.203 10.548 -0.237 129 H4* G 4 H4' G 4 4.286 9.609 1.073 130 H3* G 4 H3' G 4 2.433 7.938 -0.664 131 1H2* G 4 H2' G 4 4.091 6.191 -0.389 132 2HO* G 4 HO2' G 4 5.946 7.548 -0.565 133 H1* G 4 H1' G 4 4.299 6.464 2.178 134 H8 G 4 H8 G 4 0.777 7.013 1.292 135 H1 G 4 H1 G 4 2.699 0.908 0.788 136 1H2 G 4 1H2 G 4 5.870 2.278 1.311 137 2H2 G 4 2H2 G 4 4.937 0.826 1.016 138 1H5* A 5 1H5' A 5 6.304 6.985 -4.302 139 2H5* A 5 2H5' A 5 6.991 7.280 -2.711 140 H4* A 5 H4' A 5 7.572 5.013 -3.096 141 H3* A 5 H3' A 5 4.907 4.850 -4.544 142 1H2* A 5 H2' A 5 4.913 2.574 -4.132 143 2HO* A 5 HO2' A 5 7.722 2.842 -3.672 144 H1* A 5 H1' A 5 6.168 2.528 -1.788 145 H8 A 5 H8 A 5 3.181 4.775 -2.146 146 1H6 A 5 1H6 A 5 -0.372 1.429 -1.772 147 2H6 A 5 2H6 A 5 -0.361 -0.323 -1.814 148 H2 A 5 H2 A 5 3.912 -1.563 -2.178 149 1H5* C 6 1H5' C 6 8.165 1.949 -6.317 150 2H5* C 6 2H5' C 6 7.769 1.700 -8.023 151 H4* C 6 H4' C 6 7.975 -0.418 -6.574 152 H3* C 6 H3' C 6 5.480 0.167 -8.200 153 1H2* C 6 H2' C 6 4.613 -1.858 -7.443 154 2HO* C 6 HO2' C 6 7.275 -2.533 -6.675 155 H1* C 6 H1' C 6 5.650 -1.755 -4.833 156 1H4 C 6 1H4 C 6 -0.357 1.008 -5.279 157 2H4 C 6 2H4 C 6 -0.682 -0.678 -4.950 158 H5 C 6 H5 C 6 1.921 1.890 -5.679 159 H6 C 6 H6 C 6 4.255 1.202 -5.901 160 1H5* U 7 1H5' U 7 6.694 -3.880 -9.401 161 2H5* U 7 2H5' U 7 6.197 -4.163 -11.076 162 H4* U 7 H4' U 7 5.316 -5.716 -9.270 163 H3* U 7 H3' U 7 3.194 -4.396 -11.064 164 1H2* U 7 H2' U 7 1.744 -6.017 -9.962 165 2HO* U 7 HO2' U 7 3.963 -6.937 -8.539 166 H1* U 7 H1' U 7 2.486 -5.302 -7.569 167 H3 U 7 H3 U 7 -1.366 -3.107 -7.819 168 H5 U 7 H5 U 7 1.508 -0.377 -9.209 169 H6 U 7 H6 U 7 3.069 -2.151 -9.385 170 1H5* G 8 1H5' G3' 8 2.350 -8.562 -11.111 171 2H5* G 8 2H5' G3' 8 1.979 -9.076 -12.769 172 H4* G 8 H4' G3' 8 0.105 -9.525 -11.160 173 H3* G 8 H3' G3' 8 -0.308 -7.606 -13.465 174 1H2* G 8 H2' G3' 8 -2.364 -7.025 -12.801 175 2HO* G 8 HO2' G3' 8 -3.693 -8.457 -11.577 176 H1* G 8 H1' G3' 8 -2.080 -7.663 -10.098 177 H8 G 8 H8 G3' 8 0.067 -5.044 -11.468 178 H1 G 8 H1 G3' 8 -5.774 -2.932 -9.877 179 1H2 G 8 1H2 G3' 8 -6.501 -6.352 -9.578 180 2H2 G 8 2H2 G3' 8 -7.119 -4.716 -9.522 181 H3T G 8 HO3' G3' 8 -1.575 -10.070 -13.003 Start of MODEL 12 1 1H5* C 1 1H5' C5' 1 -14.094 0.227 -8.407 2 2H5* C 1 2H5' C5' 1 -14.157 -0.305 -6.711 3 H4* C 1 H4' C5' 1 -13.363 -2.071 -8.382 4 H3* C 1 H3' C5' 1 -12.118 -1.278 -5.825 5 1H2* C 1 1H2' C5' 1 -10.200 -3.141 -6.867 6 2H2* C 1 2H2' C5' 1 -10.036 -1.395 -6.473 7 H1* C 1 H1' C5' 1 -10.697 -2.698 -9.119 8 1H4 C 1 1H4 C5' 1 -4.810 -0.020 -9.278 9 2H4 C 1 2H4 C5' 1 -5.415 1.484 -8.611 10 H5 C 1 H5 C5' 1 -7.815 1.778 -7.985 11 H6 C 1 H6 C5' 1 -9.988 0.613 -7.902 12 H5T C 1 H5' C5' 1 -12.091 1.194 -7.914 13 1H5* A 2 1H5' A 2 -11.308 -5.848 -6.760 14 2H5* A 2 2H5' A 2 -11.675 -6.697 -5.245 15 H4* A 2 H4' A 2 -9.687 -7.596 -6.372 16 H3* A 2 H3' A 2 -9.814 -6.832 -3.578 17 1H2* A 2 1H2' A 2 -6.989 -6.737 -3.782 18 2H2* A 2 2H2' A 2 -8.057 -5.311 -3.718 19 H1* A 2 H1' A 2 -6.820 -6.646 -6.198 20 H8 A 2 H8 A 2 -8.248 -3.264 -5.039 21 1H6 A 2 1H6 A 2 -4.427 -0.509 -6.448 22 2H6 A 2 2H6 A 2 -2.832 -0.921 -7.053 23 H2 A 2 H2 A 2 -2.575 -5.351 -7.222 24 1H5* G 3 1H5' G 3 -6.208 -10.359 -4.469 25 2H5* G 3 2H5' G 3 -5.851 -10.938 -2.841 26 H4* G 3 H4' G 3 -3.875 -10.173 -4.330 27 H3* G 3 H3' G 3 -4.367 -9.551 -1.472 28 1H2* G 3 1H2' G 3 -1.961 -8.105 -1.991 29 2H2* G 3 2H2' G 3 -3.543 -7.558 -1.481 30 H1* G 3 H1' G 3 -2.400 -8.051 -4.270 31 H8 G 3 H8 G 3 -5.015 -5.804 -2.647 32 H1 G 3 H1 G 3 0.195 -2.646 -4.674 33 1H2 G 3 1H2 G 3 1.810 -4.145 -5.118 34 2H2 G 3 2H2 G 3 1.481 -5.864 -5.122 35 1H5* T 4 1H5' T 4 0.355 -10.333 -2.576 36 2H5* T 4 2H5' T 4 1.081 -10.945 -1.087 37 H4* T 4 H4' T 4 2.355 -9.137 -2.204 38 H3* T 4 H3' T 4 1.342 -8.914 0.649 39 1H2* T 4 1H2' T 4 3.047 -6.661 0.252 40 2H2* T 4 2H2' T 4 1.377 -6.803 0.829 41 H1* T 4 H1' T 4 2.480 -6.360 -1.877 42 H3 T 4 H3 T 4 0.756 -2.179 -1.777 43 1H5M T 4 1H5M T 4 -3.058 -5.656 -0.107 44 2H5M T 4 2H5M T 4 -2.638 -4.442 1.119 45 3H5M T 4 3H5M T 4 -3.408 -3.944 -0.401 46 H6 T 4 H6 T 4 -0.797 -6.545 -0.509 47 1H5* C 5 1H5' C 5 5.883 -7.687 -0.313 48 2H5* C 5 2H5' C 5 6.889 -7.872 1.130 49 H4* C 5 H4' C 5 7.140 -5.657 -0.031 50 H3* C 5 H3' C 5 6.118 -5.871 2.823 51 1H2* C 5 1H2' C 5 6.688 -3.038 2.299 52 2H2* C 5 2H2' C 5 5.232 -3.905 2.858 53 H1* C 5 H1' C 5 6.063 -3.326 0.007 54 1H4 C 5 1H4 C 5 -0.131 -1.349 1.669 55 2H4 C 5 2H4 C 5 0.749 0.137 1.416 56 H5 C 5 H5 C 5 0.945 -3.534 1.737 57 H6 C 5 H6 C 5 3.097 -4.719 1.279 58 1H5* C 6 1H5' C 6 9.108 -2.297 2.929 59 2H5* C 6 2H5' C 6 9.893 -2.464 4.514 60 H4* C 6 H4' C 6 8.926 -0.204 4.246 61 H3* C 6 H3' C 6 7.480 -1.945 6.263 62 1H2* C 6 1H2' C 6 7.412 0.965 6.401 63 2H2* C 6 2H2' C 6 6.191 -0.298 6.797 64 H1* C 6 H1' C 6 6.697 1.115 4.334 65 1H4 C 6 1H4 C 6 0.503 -0.856 5.300 66 2H4 C 6 2H4 C 6 0.412 0.705 4.551 67 H5 C 6 H5 C 6 2.603 -2.352 4.575 68 H6 C 6 H6 C 6 5.072 -2.028 4.670 69 1H5* T 7 1H5' T 7 9.182 2.197 7.300 70 2H5* T 7 2H5' T 7 9.605 2.440 9.003 71 H4* T 7 H4' T 7 8.107 4.240 8.016 72 H3* T 7 H3' T 7 7.440 2.616 10.362 73 1H2* T 7 1H2' T 7 5.184 4.381 10.204 74 2H2* T 7 2H2' T 7 5.281 2.608 10.289 75 H1* T 7 H1' T 7 5.385 4.466 7.986 76 H3 T 7 H3 T 7 1.013 2.724 7.332 77 1H5M T 7 1H5M T 7 4.520 -1.355 7.913 78 2H5M T 7 2H5M T 7 3.220 -1.321 9.116 79 3H5M T 7 3H5M T 7 2.840 -1.606 7.408 80 H6 T 7 H6 T 7 5.363 0.947 8.203 81 1H5* C 8 1H5' C3' 8 6.016 7.108 10.887 82 2H5* C 8 2H5' C3' 8 6.321 7.549 12.573 83 H4* C 8 H4' C3' 8 4.125 8.243 11.856 84 H3* C 8 H3' C3' 8 4.584 6.451 14.166 85 1H2* C 8 1H2' C3' 8 1.704 6.418 13.967 86 2H2* C 8 2H2' C3' 8 2.791 5.122 13.930 87 H1* C 8 H1' C3' 8 1.473 6.825 11.711 88 1H4 C 8 1H4 C3' 8 0.868 0.252 10.494 89 2H4 C 8 2H4 C3' 8 -0.623 1.005 9.982 90 H5 C 8 H5 C3' 8 2.724 1.520 11.517 91 H6 C 8 H6 C3' 8 3.442 3.772 12.187 92 H3T C 8 HO3' C3' 8 4.265 8.721 14.246 93 1H5* G 1 1H5' G5' 1 -11.931 2.125 10.486 94 2H5* G 1 2H5' G5' 1 -12.167 2.999 8.957 95 H4* G 1 H4' G5' 1 -10.320 3.940 10.418 96 H3* G 1 H3' G5' 1 -9.711 2.900 7.642 97 1H2* G 1 H2' G5' 1 -7.553 3.138 7.985 98 2HO* G 1 HO2' G5' 1 -6.696 4.875 9.415 99 H1* G 1 H1' G5' 1 -7.743 3.566 10.890 100 H8 G 1 H8 G5' 1 -7.646 0.311 8.881 101 H1 G 1 H1 G5' 1 -1.868 2.741 10.306 102 1H2 G 1 1H2 G5' 1 -3.737 5.526 11.322 103 2H2 G 1 2H2 G5' 1 -2.145 4.860 11.036 104 H5T G 1 H5' G5' 1 -10.998 1.368 7.915 105 1H5* A 2 1H5' A 2 -8.561 7.463 8.502 106 2H5* A 2 2H5' A 2 -8.600 8.310 6.948 107 H4* A 2 H4' A 2 -6.681 9.010 8.214 108 H3* A 2 H3' A 2 -5.829 7.204 5.909 109 1H2* A 2 H2' A 2 -3.602 8.147 6.476 110 2HO* A 2 HO2' A 2 -3.379 9.610 8.096 111 H1* A 2 H1' A 2 -3.840 7.480 9.023 112 H8 A 2 H8 A 2 -5.849 4.807 7.488 113 1H6 A 2 1H6 A 2 -0.560 1.645 7.008 114 2H6 A 2 2H6 A 2 -2.300 1.586 6.837 115 H2 A 2 H2 A 2 0.427 5.894 8.069 116 1H5* G 3 1H5' G 3 -3.591 10.876 5.481 117 2H5* G 3 2H5' G 3 -3.340 11.170 3.750 118 H4* G 3 H4' G 3 -1.243 11.114 5.050 119 H3* G 3 H3' G 3 -1.608 8.956 2.943 120 1H2* G 3 H2' G 3 0.689 8.361 3.376 121 2HO* G 3 HO2' G 3 2.002 9.636 4.669 122 H1* G 3 H1' G 3 0.441 8.415 6.056 123 H8 G 3 H8 G 3 -2.631 6.974 4.693 124 H1 G 3 H1 G 3 2.397 3.006 4.701 125 1H2 G 3 1H2 G 3 4.251 5.943 5.104 126 2H2 G 3 2H2 G 3 4.294 4.212 4.841 127 1H5* G 4 1H5' G 4 2.547 11.136 1.389 128 2H5* G 4 2H5' G 4 2.271 10.695 -0.292 129 H4* G 4 H4' G 4 4.319 9.637 0.981 130 H3* G 4 H3' G 4 2.368 8.088 -0.762 131 1H2* G 4 H2' G 4 3.892 6.252 -0.516 132 2HO* G 4 HO2' G 4 5.841 7.458 -0.741 133 H1* G 4 H1' G 4 4.236 6.516 2.052 134 H8 G 4 H8 G 4 0.714 7.135 1.176 135 H1 G 4 H1 G 4 2.542 0.988 0.792 136 1H2 G 4 1H2 G 4 5.716 2.303 1.383 137 2H2 G 4 2H2 G 4 4.758 0.867 1.091 138 1H5* A 5 1H5' A 5 6.917 7.279 -2.698 139 2H5* A 5 2H5' A 5 6.312 6.944 -4.312 140 H4* A 5 H4' A 5 7.487 4.993 -2.974 141 H3* A 5 H3' A 5 4.897 4.792 -4.547 142 1H2* A 5 H2' A 5 4.910 2.520 -4.070 143 2HO* A 5 HO2' A 5 7.071 2.045 -4.681 144 H1* A 5 H1' A 5 6.034 2.579 -1.658 145 H8 A 5 H8 A 5 3.045 4.757 -2.228 146 1H6 A 5 1H6 A 5 -0.449 -0.373 -1.818 147 2H6 A 5 2H6 A 5 -0.478 1.379 -1.821 148 H2 A 5 H2 A 5 3.856 -1.561 -2.072 149 1H5* C 6 1H5' C 6 8.210 1.887 -6.242 150 2H5* C 6 2H5' C 6 7.825 1.617 -7.949 151 H4* C 6 H4' C 6 7.976 -0.485 -6.445 152 H3* C 6 H3' C 6 5.512 0.125 -8.110 153 1H2* C 6 H2' C 6 4.626 -1.888 -7.354 154 2HO* C 6 HO2' C 6 5.878 -3.522 -6.400 155 H1* C 6 H1' C 6 5.624 -1.743 -4.721 156 1H4 C 6 1H4 C 6 -0.698 -0.683 -4.913 157 2H4 C 6 2H4 C 6 -0.375 1.001 -5.254 158 H5 C 6 H5 C 6 1.913 1.882 -5.653 159 H6 C 6 H6 C 6 4.242 1.192 -5.860 160 1H5* U 7 1H5' U 7 6.639 -3.906 -9.266 161 2H5* U 7 2H5' U 7 6.152 -4.204 -10.942 162 H4* U 7 H4' U 7 5.200 -5.706 -9.126 163 H3* U 7 H3' U 7 3.123 -4.315 -10.926 164 1H2* U 7 H2' U 7 1.652 -5.938 -9.824 165 2HO* U 7 HO2' U 7 3.275 -7.581 -9.688 166 H1* U 7 H1' U 7 2.419 -5.223 -7.437 167 H3 U 7 H3 U 7 -1.393 -2.964 -7.619 168 H5 U 7 H5 U 7 1.492 -0.281 -9.079 169 H6 U 7 H6 U 7 3.031 -2.071 -9.260 170 1H5* G 8 1H5' G3' 8 2.203 -8.513 -11.134 171 2H5* G 8 2H5' G3' 8 1.803 -8.918 -12.815 172 H4* G 8 H4' G3' 8 -0.058 -9.407 -11.194 173 H3* G 8 H3' G3' 8 -0.461 -7.382 -13.409 174 1H2* G 8 H2' G3' 8 -2.501 -6.793 -12.683 175 2HO* G 8 HO2' G3' 8 -3.819 -8.259 -11.475 176 H1* G 8 H1' G3' 8 -2.179 -7.546 -10.016 177 H8 G 8 H8 G3' 8 -0.009 -4.915 -11.328 178 H1 G 8 H1 G3' 8 -5.766 -2.761 -9.515 179 1H2 G 8 1H2 G3' 8 -6.528 -6.181 -9.259 180 2H2 G 8 2H2 G3' 8 -7.122 -4.538 -9.145 181 H3T G 8 HO3' G3' 8 -1.764 -9.841 -13.025 Start of MODEL 13 1 1H5* C 1 1H5' C5' 1 -14.580 -0.786 -6.826 2 2H5* C 1 2H5' C5' 1 -13.283 0.407 -7.033 3 H4* C 1 H4' C5' 1 -13.369 -2.165 -8.425 4 H3* C 1 H3' C5' 1 -12.279 -1.370 -5.777 5 1H2* C 1 1H2' C5' 1 -10.235 -3.130 -6.829 6 2H2* C 1 2H2' C5' 1 -10.158 -1.399 -6.349 7 H1* C 1 H1' C5' 1 -10.734 -2.567 -9.083 8 1H4 C 1 1H4 C5' 1 -5.384 1.462 -8.427 9 2H4 C 1 2H4 C5' 1 -4.815 -0.031 -9.149 10 H5 C 1 H5 C5' 1 -7.765 1.781 -7.758 11 H6 C 1 H6 C5' 1 -9.955 0.673 -7.701 12 H5T C 1 H5' C5' 1 -14.910 -0.622 -9.107 13 1H5* A 2 1H5' A 2 -11.229 -5.834 -6.851 14 2H5* A 2 2H5' A 2 -11.622 -6.764 -5.390 15 H4* A 2 H4' A 2 -9.603 -7.598 -6.456 16 H3* A 2 H3' A 2 -9.779 -6.846 -3.657 17 1H2* A 2 1H2' A 2 -6.951 -6.738 -3.827 18 2H2* A 2 2H2' A 2 -8.027 -5.318 -3.766 19 H1* A 2 H1' A 2 -6.755 -6.627 -6.240 20 H8 A 2 H8 A 2 -8.215 -3.260 -5.078 21 1H6 A 2 1H6 A 2 -2.778 -0.883 -6.998 22 2H6 A 2 2H6 A 2 -4.381 -0.480 -6.405 23 H2 A 2 H2 A 2 -2.510 -5.307 -7.218 24 1H5* G 3 1H5' G 3 -6.165 -10.350 -4.524 25 2H5* G 3 2H5' G 3 -5.815 -10.943 -2.899 26 H4* G 3 H4' G 3 -3.832 -10.161 -4.369 27 H3* G 3 H3' G 3 -4.345 -9.555 -1.510 28 1H2* G 3 1H2' G 3 -1.939 -8.099 -2.006 29 2H2* G 3 2H2' G 3 -3.526 -7.560 -1.502 30 H1* G 3 H1' G 3 -2.367 -8.036 -4.289 31 H8 G 3 H8 G 3 -4.994 -5.801 -2.666 32 H1 G 3 H1 G 3 0.227 -2.633 -4.651 33 1H2 G 3 1H2 G 3 1.506 -5.853 -5.133 34 2H2 G 3 2H2 G 3 1.839 -4.135 -5.115 35 1H5* T 4 1H5' T 4 0.384 -10.322 -2.595 36 2H5* T 4 2H5' T 4 1.105 -10.937 -1.105 37 H4* T 4 H4' T 4 2.382 -9.126 -2.210 38 H3* T 4 H3' T 4 1.353 -8.909 0.639 39 1H2* T 4 1H2' T 4 3.065 -6.658 0.254 40 2H2* T 4 2H2' T 4 1.392 -6.797 0.824 41 H1* T 4 H1' T 4 2.506 -6.351 -1.877 42 H3 T 4 H3 T 4 0.792 -2.164 -1.753 43 1H5M T 4 1H5M T 4 -3.038 -5.644 -0.128 44 2H5M T 4 2H5M T 4 -2.619 -4.444 1.112 45 3H5M T 4 3H5M T 4 -3.381 -3.927 -0.405 46 H6 T 4 H6 T 4 -0.777 -6.536 -0.524 47 1H5* C 5 1H5' C 5 5.898 -7.689 -0.300 48 2H5* C 5 2H5' C 5 6.899 -7.881 1.147 49 H4* C 5 H4' C 5 7.159 -5.665 -0.009 50 H3* C 5 H3' C 5 6.126 -5.880 2.841 51 1H2* C 5 1H2' C 5 6.709 -3.048 2.323 52 2H2* C 5 2H2' C 5 5.249 -3.911 2.878 53 H1* C 5 H1' C 5 6.088 -3.331 0.031 54 1H4 C 5 1H4 C 5 -0.104 -1.335 1.668 55 2H4 C 5 2H4 C 5 0.784 0.148 1.428 56 H5 C 5 H5 C 5 0.963 -3.527 1.736 57 H6 C 5 H6 C 5 3.113 -4.717 1.285 58 1H5* C 6 1H5' C 6 9.123 -2.306 2.966 59 2H5* C 6 2H5' C 6 9.902 -2.484 4.553 60 H4* C 6 H4' C 6 8.950 -0.220 4.301 61 H3* C 6 H3' C 6 7.473 -1.968 6.288 62 1H2* C 6 1H2' C 6 7.424 0.942 6.456 63 2H2* C 6 2H2' C 6 6.192 -0.317 6.827 64 H1* C 6 H1' C 6 6.732 1.115 4.382 65 1H4 C 6 1H4 C 6 0.514 -0.811 5.284 66 2H4 C 6 2H4 C 6 0.441 0.755 4.546 67 H5 C 6 H5 C 6 2.608 -2.320 4.559 68 H6 C 6 H6 C 6 5.078 -2.016 4.673 69 1H5* T 7 1H5' T 7 9.193 2.152 7.390 70 2H5* T 7 2H5' T 7 9.605 2.366 9.100 71 H4* T 7 H4' T 7 8.127 4.192 8.134 72 H3* T 7 H3' T 7 7.428 2.528 10.441 73 1H2* T 7 1H2' T 7 5.186 4.313 10.297 74 2H2* T 7 2H2' T 7 5.268 2.539 10.349 75 H1* T 7 H1' T 7 5.411 4.441 8.082 76 H3 T 7 H3 T 7 1.030 2.750 7.348 77 1H5M T 7 1H5M T 7 3.224 -1.337 9.108 78 2H5M T 7 2H5M T 7 2.784 -1.600 7.411 79 3H5M T 7 3H5M T 7 4.482 -1.377 7.861 80 H6 T 7 H6 T 7 5.354 0.918 8.235 81 1H5* C 8 1H5' C3' 8 6.055 7.025 11.031 82 2H5* C 8 2H5' C3' 8 6.327 7.437 12.730 83 H4* C 8 H4' C3' 8 4.151 8.161 11.957 84 H3* C 8 H3' C3' 8 4.549 6.374 14.278 85 1H2* C 8 1H2' C3' 8 1.675 6.344 14.017 86 2H2* C 8 2H2' C3' 8 2.760 5.047 14.005 87 H1* C 8 H1' C3' 8 1.492 6.752 11.759 88 1H4 C 8 1H4 C3' 8 0.895 0.178 10.536 89 2H4 C 8 2H4 C3' 8 -0.578 0.936 9.979 90 H5 C 8 H5 C3' 8 2.732 1.442 11.598 91 H6 C 8 H6 C3' 8 3.443 3.693 12.279 92 H3T C 8 HO3' C3' 8 2.773 8.538 13.742 93 1H5* G 1 1H5' G5' 1 -12.079 2.938 8.739 94 2H5* G 1 2H5' G5' 1 -11.173 1.428 8.920 95 H4* G 1 H4' G5' 1 -10.322 3.877 10.296 96 H3* G 1 H3' G5' 1 -9.674 2.850 7.534 97 1H2* G 1 H2' G5' 1 -7.502 3.111 7.871 98 2HO* G 1 HO2' G5' 1 -8.211 5.351 9.540 99 H1* G 1 H1' G5' 1 -7.701 3.528 10.779 100 H8 G 1 H8 G5' 1 -7.584 0.282 8.739 101 H1 G 1 H1 G5' 1 -1.821 2.675 10.285 102 1H2 G 1 1H2 G5' 1 -2.102 4.775 11.064 103 2H2 G 1 2H2 G5' 1 -3.697 5.436 11.350 104 H5T G 1 H5' G5' 1 -12.294 2.934 11.038 105 1H5* A 2 1H5' A 2 -8.572 7.453 8.372 106 2H5* A 2 2H5' A 2 -8.578 8.288 6.812 107 H4* A 2 H4' A 2 -6.706 9.008 8.139 108 H3* A 2 H3' A 2 -5.767 7.236 5.840 109 1H2* A 2 H2' A 2 -3.562 8.208 6.487 110 2HO* A 2 HO2' A 2 -4.425 10.254 7.080 111 H1* A 2 H1' A 2 -3.861 7.488 9.010 112 H8 A 2 H8 A 2 -5.830 4.828 7.403 113 1H6 A 2 1H6 A 2 -2.275 1.616 6.800 114 2H6 A 2 2H6 A 2 -0.538 1.671 6.996 115 H2 A 2 H2 A 2 0.435 5.914 8.100 116 1H5* G 3 1H5' G 3 -3.521 10.971 5.400 117 2H5* G 3 2H5' G 3 -3.257 11.196 3.662 118 H4* G 3 H4' G 3 -1.176 11.168 5.005 119 H3* G 3 H3' G 3 -1.524 8.986 2.920 120 1H2* G 3 H2' G 3 0.773 8.394 3.388 121 2HO* G 3 HO2' G 3 1.567 10.557 3.528 122 H1* G 3 H1' G 3 0.493 8.479 6.063 123 H8 G 3 H8 G 3 -2.577 7.041 4.696 124 H1 G 3 H1 G 3 2.422 3.035 4.722 125 1H2 G 3 1H2 G 3 4.294 5.957 5.154 126 2H2 G 3 2H2 G 3 4.326 4.225 4.886 127 1H5* G 4 1H5' G 4 2.662 11.144 1.384 128 2H5* G 4 2H5' G 4 2.375 10.703 -0.296 129 H4* G 4 H4' G 4 4.424 9.634 0.965 130 H3* G 4 H3' G 4 2.449 8.094 -0.759 131 1H2* G 4 H2' G 4 3.964 6.249 -0.520 132 2HO* G 4 HO2' G 4 5.918 7.443 -0.764 133 H1* G 4 H1' G 4 4.330 6.519 2.044 134 H8 G 4 H8 G 4 0.805 7.157 1.194 135 H1 G 4 H1 G 4 2.589 0.995 0.824 136 1H2 G 4 1H2 G 4 5.775 2.293 1.386 137 2H2 G 4 2H2 G 4 4.807 0.862 1.109 138 1H5* A 5 1H5' A 5 6.975 7.269 -2.725 139 2H5* A 5 2H5' A 5 6.363 6.934 -4.337 140 H4* A 5 H4' A 5 7.538 4.980 -3.005 141 H3* A 5 H3' A 5 4.933 4.786 -4.557 142 1H2* A 5 H2' A 5 4.944 2.513 -4.075 143 2HO* A 5 HO2' A 5 7.104 2.040 -4.703 144 H1* A 5 H1' A 5 6.085 2.574 -1.672 145 H8 A 5 H8 A 5 3.100 4.764 -2.228 146 1H6 A 5 1H6 A 5 -0.410 -0.349 -1.762 147 2H6 A 5 2H6 A 5 -0.433 1.402 -1.773 148 H2 A 5 H2 A 5 3.886 -1.556 -2.043 149 1H5* C 6 1H5' C 6 8.220 1.872 -6.279 150 2H5* C 6 2H5' C 6 7.816 1.592 -7.980 151 H4* C 6 H4' C 6 7.974 -0.498 -6.456 152 H3* C 6 H3' C 6 5.507 0.099 -8.120 153 1H2* C 6 H2' C 6 4.613 -1.905 -7.329 154 2HO* C 6 HO2' C 6 6.511 -3.189 -7.695 155 H1* C 6 H1' C 6 5.625 -1.732 -4.708 156 1H4 C 6 1H4 C 6 -0.686 -0.619 -4.848 157 2H4 C 6 2H4 C 6 -0.357 1.058 -5.215 158 H5 C 6 H5 C 6 1.936 1.916 -5.652 159 H6 C 6 H6 C 6 4.257 1.202 -5.875 160 1H5* U 7 1H5' U 7 6.689 -3.986 -9.516 161 2H5* U 7 2H5' U 7 6.065 -4.156 -11.162 162 H4* U 7 H4' U 7 5.224 -5.740 -9.316 163 H3* U 7 H3' U 7 3.093 -4.299 -11.008 164 1H2* U 7 H2' U 7 1.649 -5.930 -9.888 165 2HO* U 7 HO2' U 7 2.486 -7.355 -8.426 166 H1* U 7 H1' U 7 2.500 -5.264 -7.514 167 H3 U 7 H3 U 7 -1.313 -2.991 -7.584 168 H5 U 7 H5 U 7 1.552 -0.298 -9.063 169 H6 U 7 H6 U 7 3.082 -2.091 -9.299 170 1H5* G 8 1H5' G3' 8 2.158 -8.424 -11.156 171 2H5* G 8 2H5' G3' 8 1.732 -8.888 -12.817 172 H4* G 8 H4' G3' 8 -0.102 -9.360 -11.175 173 H3* G 8 H3' G3' 8 -0.556 -7.347 -13.392 174 1H2* G 8 H2' G3' 8 -2.575 -6.754 -12.633 175 2HO* G 8 HO2' G3' 8 -3.879 -8.214 -11.402 176 H1* G 8 H1' G3' 8 -2.212 -7.497 -9.969 177 H8 G 8 H8 G3' 8 -0.054 -4.877 -11.317 178 H1 G 8 H1 G3' 8 -5.792 -2.699 -9.475 179 1H2 G 8 1H2 G3' 8 -7.157 -4.465 -9.108 180 2H2 G 8 2H2 G3' 8 -6.574 -6.111 -9.226 181 H3T G 8 HO3' G3' 8 -1.847 -9.806 -12.971 Start of MODEL 14 1 1H5* C 1 1H5' C5' 1 -14.578 -0.798 -6.892 2 2H5* C 1 2H5' C5' 1 -13.273 0.386 -7.108 3 H4* C 1 H4' C5' 1 -13.366 -2.205 -8.465 4 H3* C 1 H3' C5' 1 -12.284 -1.376 -5.824 5 1H2* C 1 1H2' C5' 1 -10.245 -3.162 -6.842 6 2H2* C 1 2H2' C5' 1 -10.161 -1.424 -6.385 7 H1* C 1 H1' C5' 1 -10.728 -2.628 -9.104 8 1H4 C 1 1H4 C5' 1 -5.375 1.404 -8.492 9 2H4 C 1 2H4 C5' 1 -4.803 -0.100 -9.185 10 H5 C 1 H5 C5' 1 -7.755 1.734 -7.834 11 H6 C 1 H6 C5' 1 -9.947 0.629 -7.766 12 H5T C 1 H5' C5' 1 -14.897 -0.661 -9.177 13 1H5* A 2 1H5' A 2 -11.273 -5.860 -6.832 14 2H5* A 2 2H5' A 2 -11.659 -6.773 -5.359 15 H4* A 2 H4' A 2 -9.647 -7.617 -6.446 16 H3* A 2 H3' A 2 -9.808 -6.877 -3.645 17 1H2* A 2 1H2' A 2 -6.981 -6.757 -3.826 18 2H2* A 2 2H2' A 2 -8.061 -5.340 -3.761 19 H1* A 2 H1' A 2 -6.797 -6.649 -6.240 20 H8 A 2 H8 A 2 -8.248 -3.282 -5.068 21 1H6 A 2 1H6 A 2 -2.821 -0.906 -7.017 22 2H6 A 2 2H6 A 2 -4.420 -0.504 -6.414 23 H2 A 2 H2 A 2 -2.556 -5.331 -7.239 24 1H5* G 3 1H5' G 3 -6.176 -10.374 -4.541 25 2H5* G 3 2H5' G 3 -5.824 -10.964 -2.915 26 H4* G 3 H4' G 3 -3.843 -10.182 -4.386 27 H3* G 3 H3' G 3 -4.357 -9.576 -1.527 28 1H2* G 3 1H2' G 3 -1.951 -8.119 -2.025 29 2H2* G 3 2H2' G 3 -3.537 -7.581 -1.520 30 H1* G 3 H1' G 3 -2.378 -8.055 -4.306 31 H8 G 3 H8 G 3 -5.009 -5.825 -2.686 32 H1 G 3 H1 G 3 0.206 -2.643 -4.662 33 1H2 G 3 1H2 G 3 1.825 -4.136 -5.111 34 2H2 G 3 2H2 G 3 1.500 -5.856 -5.129 35 1H5* T 4 1H5' T 4 0.370 -10.340 -2.605 36 2H5* T 4 2H5' T 4 1.091 -10.955 -1.115 37 H4* T 4 H4' T 4 2.364 -9.140 -2.221 38 H3* T 4 H3' T 4 1.338 -8.927 0.630 39 1H2* T 4 1H2' T 4 3.045 -6.672 0.244 40 2H2* T 4 2H2' T 4 1.373 -6.814 0.817 41 H1* T 4 H1' T 4 2.480 -6.363 -1.887 42 H3 T 4 H3 T 4 0.748 -2.185 -1.758 43 1H5M T 4 1H5M T 4 -2.654 -4.476 1.106 44 2H5M T 4 2H5M T 4 -3.419 -3.973 -0.415 45 3H5M T 4 3H5M T 4 -3.063 -5.686 -0.127 46 H6 T 4 H6 T 4 -0.800 -6.564 -0.528 47 1H5* C 5 1H5' C 5 5.874 -7.703 -0.317 48 2H5* C 5 2H5' C 5 6.881 -7.891 1.126 49 H4* C 5 H4' C 5 7.133 -5.676 -0.031 50 H3* C 5 H3' C 5 6.104 -5.890 2.822 51 1H2* C 5 1H2' C 5 6.686 -3.059 2.301 52 2H2* C 5 2H2' C 5 5.227 -3.921 2.859 53 H1* C 5 H1' C 5 6.059 -3.343 0.008 54 1H4 C 5 1H4 C 5 -0.131 -1.350 1.657 55 2H4 C 5 2H4 C 5 0.754 0.133 1.407 56 H5 C 5 H5 C 5 0.938 -3.542 1.727 57 H6 C 5 H6 C 5 3.088 -4.731 1.274 58 1H5* C 6 1H5' C 6 9.109 -2.329 2.944 59 2H5* C 6 2H5' C 6 9.886 -2.503 4.532 60 H4* C 6 H4' C 6 8.934 -0.239 4.268 61 H3* C 6 H3' C 6 7.463 -1.978 6.269 62 1H2* C 6 1H2' C 6 7.415 0.933 6.418 63 2H2* C 6 2H2' C 6 6.183 -0.323 6.801 64 H1* C 6 H1' C 6 6.715 1.094 4.346 65 1H4 C 6 1H4 C 6 0.501 -0.830 5.280 66 2H4 C 6 2H4 C 6 0.426 0.734 4.536 67 H5 C 6 H5 C 6 2.593 -2.342 4.557 68 H6 C 6 H6 C 6 5.064 -2.037 4.662 69 1H5* T 7 1H5' T 7 9.188 2.148 7.335 70 2H5* T 7 2H5' T 7 9.604 2.378 9.042 71 H4* T 7 H4' T 7 8.125 4.195 8.059 72 H3* T 7 H3' T 7 7.433 2.559 10.390 73 1H2* T 7 1H2' T 7 5.192 4.344 10.231 74 2H2* T 7 2H2' T 7 5.274 2.570 10.305 75 H1* T 7 H1' T 7 5.405 4.442 8.016 76 H3 T 7 H3 T 7 1.022 2.735 7.332 77 1H5M T 7 1H5M T 7 3.195 -1.335 9.101 78 2H5M T 7 2H5M T 7 2.818 -1.609 7.391 79 3H5M T 7 3H5M T 7 4.498 -1.373 7.900 80 H6 T 7 H6 T 7 5.356 0.921 8.207 81 1H5* C 8 1H5' C3' 8 6.040 7.058 10.940 82 2H5* C 8 2H5' C3' 8 6.344 7.484 12.630 83 H4* C 8 H4' C3' 8 4.157 8.205 11.915 84 H3* C 8 H3' C3' 8 4.593 6.391 14.210 85 1H2* C 8 1H2' C3' 8 1.712 6.379 14.001 86 2H2* C 8 2H2' C3' 8 2.791 5.077 13.956 87 H1* C 8 H1' C3' 8 1.492 6.812 11.750 88 1H4 C 8 1H4 C3' 8 0.833 0.257 10.469 89 2H4 C 8 2H4 C3' 8 -0.652 1.027 9.964 90 H5 C 8 H5 C3' 8 2.697 1.498 11.508 91 H6 C 8 H6 C3' 8 3.435 3.738 12.200 92 H3T C 8 HO3' C3' 8 3.207 7.942 15.145 93 1H5* G 1 1H5' G5' 1 -12.150 3.175 8.865 94 2H5* G 1 2H5' G5' 1 -11.253 1.651 8.960 95 H4* G 1 H4' G5' 1 -10.359 4.053 10.394 96 H3* G 1 H3' G5' 1 -9.738 3.054 7.618 97 1H2* G 1 H2' G5' 1 -7.564 3.256 7.948 98 2HO* G 1 HO2' G5' 1 -6.675 4.960 9.399 99 H1* G 1 H1' G5' 1 -7.751 3.660 10.860 100 H8 G 1 H8 G5' 1 -7.678 0.422 8.819 101 H1 G 1 H1 G5' 1 -1.885 2.775 10.308 102 1H2 G 1 1H2 G5' 1 -3.730 5.573 11.330 103 2H2 G 1 2H2 G5' 1 -2.143 4.892 11.052 104 H5T G 1 H5' G5' 1 -11.505 1.729 11.233 105 1H5* A 2 1H5' A 2 -8.499 7.589 8.517 106 2H5* A 2 2H5' A 2 -8.523 8.455 6.974 107 H4* A 2 H4' A 2 -6.593 9.108 8.246 108 H3* A 2 H3' A 2 -5.769 7.309 5.925 109 1H2* A 2 H2' A 2 -3.529 8.212 6.502 110 2HO* A 2 HO2' A 2 -3.284 9.659 8.133 111 H1* A 2 H1' A 2 -3.781 7.531 9.043 112 H8 A 2 H8 A 2 -5.818 4.895 7.479 113 1H6 A 2 1H6 A 2 -0.563 1.674 7.004 114 2H6 A 2 2H6 A 2 -2.303 1.635 6.826 115 H2 A 2 H2 A 2 0.468 5.904 8.097 116 1H5* G 3 1H5' G 3 -3.476 10.947 5.542 117 2H5* G 3 2H5' G 3 -3.219 11.261 3.816 118 H4* G 3 H4' G 3 -1.126 11.162 5.114 119 H3* G 3 H3' G 3 -1.518 9.037 2.978 120 1H2* G 3 H2' G 3 0.766 8.396 3.404 121 2HO* G 3 HO2' G 3 1.605 10.539 3.579 122 H1* G 3 H1' G 3 0.532 8.438 6.087 123 H8 G 3 H8 G 3 -2.560 7.045 4.714 124 H1 G 3 H1 G 3 2.416 3.010 4.706 125 1H2 G 3 1H2 G 3 4.303 5.924 5.133 126 2H2 G 3 2H2 G 3 4.329 4.194 4.859 127 1H5* G 4 1H5' G 4 2.733 11.147 1.477 128 2H5* G 4 2H5' G 4 2.397 10.771 -0.210 129 H4* G 4 H4' G 4 4.443 9.596 0.949 130 H3* G 4 H3' G 4 2.353 8.179 -0.748 131 1H2* G 4 H2' G 4 3.730 6.278 -0.601 132 2HO* G 4 HO2' G 4 5.838 6.348 0.117 133 H1* G 4 H1' G 4 4.337 6.496 1.941 134 H8 G 4 H8 G 4 0.780 7.147 1.210 135 H1 G 4 H1 G 4 2.554 0.986 0.797 136 1H2 G 4 1H2 G 4 5.745 2.281 1.338 137 2H2 G 4 2H2 G 4 4.774 0.853 1.057 138 1H5* A 5 1H5' A 5 6.819 7.315 -2.673 139 2H5* A 5 2H5' A 5 6.301 6.989 -4.319 140 H4* A 5 H4' A 5 7.424 5.034 -2.978 141 H3* A 5 H3' A 5 4.848 4.812 -4.573 142 1H2* A 5 H2' A 5 4.884 2.537 -4.094 143 2HO* A 5 HO2' A 5 7.059 2.097 -4.692 144 H1* A 5 H1' A 5 5.989 2.616 -1.675 145 H8 A 5 H8 A 5 2.970 4.750 -2.289 146 1H6 A 5 1H6 A 5 -0.501 1.337 -1.813 147 2H6 A 5 2H6 A 5 -0.454 -0.413 -1.792 148 H2 A 5 H2 A 5 3.867 -1.553 -2.066 149 1H5* C 6 1H5' C 6 8.190 1.930 -6.260 150 2H5* C 6 2H5' C 6 7.802 1.654 -7.966 151 H4* C 6 H4' C 6 7.963 -0.442 -6.451 152 H3* C 6 H3' C 6 5.502 0.147 -8.127 153 1H2* C 6 H2' C 6 4.622 -1.867 -7.360 154 2HO* C 6 HO2' C 6 5.879 -3.489 -6.396 155 H1* C 6 H1' C 6 5.616 -1.703 -4.727 156 1H4 C 6 1H4 C 6 -0.395 1.012 -5.253 157 2H4 C 6 2H4 C 6 -0.708 -0.670 -4.896 158 H5 C 6 H5 C 6 1.887 1.899 -5.675 159 H6 C 6 H6 C 6 4.217 1.218 -5.889 160 1H5* U 7 1H5' U 7 6.647 -3.888 -9.264 161 2H5* U 7 2H5' U 7 6.164 -4.191 -10.940 162 H4* U 7 H4' U 7 5.213 -5.691 -9.122 163 H3* U 7 H3' U 7 3.132 -4.311 -10.929 164 1H2* U 7 H2' U 7 1.665 -5.935 -9.823 165 2HO* U 7 HO2' U 7 3.298 -7.571 -9.679 166 H1* U 7 H1' U 7 2.428 -5.209 -7.438 167 H3 U 7 H3 U 7 -1.382 -2.949 -7.620 168 H5 U 7 H5 U 7 1.502 -0.272 -9.092 169 H6 U 7 H6 U 7 3.039 -2.063 -9.275 170 1H5* G 8 1H5' G3' 8 2.206 -8.495 -11.114 171 2H5* G 8 2H5' G3' 8 1.841 -8.916 -12.799 172 H4* G 8 H4' G3' 8 -0.055 -9.403 -11.233 173 H3* G 8 H3' G3' 8 -0.419 -7.350 -13.434 174 1H2* G 8 H2' G3' 8 -2.472 -6.785 -12.743 175 2HO* G 8 HO2' G3' 8 -3.017 -9.168 -12.840 176 H1* G 8 H1' G3' 8 -2.202 -7.558 -10.078 177 H8 G 8 H8 G3' 8 -0.004 -4.915 -11.324 178 H1 G 8 H1 G3' 8 -5.757 -2.755 -9.506 179 1H2 G 8 1H2 G3' 8 -6.539 -6.172 -9.293 180 2H2 G 8 2H2 G3' 8 -7.123 -4.527 -9.154 181 H3T G 8 HO3' G3' 8 -0.199 -9.587 -13.970 Start of MODEL 15 1 1H5* C 1 1H5' C5' 1 -14.530 -0.823 -6.821 2 2H5* C 1 2H5' C5' 1 -13.234 0.372 -7.039 3 H4* C 1 H4' C5' 1 -13.327 -2.198 -8.433 4 H3* C 1 H3' C5' 1 -12.237 -1.415 -5.781 5 1H2* C 1 1H2' C5' 1 -10.198 -3.179 -6.835 6 2H2* C 1 2H2' C5' 1 -10.116 -1.451 -6.348 7 H1* C 1 H1' C5' 1 -10.691 -2.606 -9.087 8 1H4 C 1 1H4 C5' 1 -5.332 1.408 -8.407 9 2H4 C 1 2H4 C5' 1 -4.765 -0.083 -9.134 10 H5 C 1 H5 C5' 1 -7.713 1.730 -7.741 11 H6 C 1 H6 C5' 1 -9.905 0.626 -7.692 12 H5T C 1 H5' C5' 1 -15.037 0.760 -8.415 13 1H5* A 2 1H5' A 2 -11.194 -5.878 -6.861 14 2H5* A 2 2H5' A 2 -11.599 -6.809 -5.403 15 H4* A 2 H4' A 2 -9.579 -7.653 -6.455 16 H3* A 2 H3' A 2 -9.758 -6.886 -3.659 17 1H2* A 2 1H2' A 2 -6.928 -6.805 -3.828 18 2H2* A 2 2H2' A 2 -7.992 -5.375 -3.767 19 H1* A 2 H1' A 2 -6.727 -6.694 -6.238 20 H8 A 2 H8 A 2 -8.177 -3.319 -5.085 21 1H6 A 2 1H6 A 2 -2.735 -0.961 -7.011 22 2H6 A 2 2H6 A 2 -4.336 -0.555 -6.415 23 H2 A 2 H2 A 2 -2.475 -5.389 -7.212 24 1H5* G 3 1H5' G 3 -6.167 -10.408 -4.488 25 2H5* G 3 2H5' G 3 -5.821 -11.000 -2.861 26 H4* G 3 H4' G 3 -3.836 -10.218 -4.330 27 H3* G 3 H3' G 3 -4.348 -9.617 -1.470 28 1H2* G 3 1H2' G 3 -1.947 -8.151 -1.968 29 2H2* G 3 2H2' G 3 -3.535 -7.619 -1.460 30 H1* G 3 H1' G 3 -2.376 -8.085 -4.248 31 H8 G 3 H8 G 3 -5.010 -5.862 -2.612 32 H1 G 3 H1 G 3 0.182 -2.671 -4.634 33 1H2 G 3 1H2 G 3 1.471 -5.881 -5.141 34 2H2 G 3 2H2 G 3 1.796 -4.161 -5.116 35 1H5* T 4 1H5' T 4 0.384 -10.366 -2.559 36 2H5* T 4 2H5' T 4 1.113 -10.972 -1.070 37 H4* T 4 H4' T 4 2.374 -9.157 -2.191 38 H3* T 4 H3' T 4 1.367 -8.937 0.665 39 1H2* T 4 1H2' T 4 3.064 -6.677 0.258 40 2H2* T 4 2H2' T 4 1.397 -6.822 0.844 41 H1* T 4 H1' T 4 2.482 -6.378 -1.869 42 H3 T 4 H3 T 4 0.736 -2.204 -1.732 43 1H5M T 4 1H5M T 4 -3.050 -5.715 -0.069 44 2H5M T 4 2H5M T 4 -2.632 -4.508 1.164 45 3H5M T 4 3H5M T 4 -3.412 -4.003 -0.348 46 H6 T 4 H6 T 4 -0.787 -6.587 -0.486 47 1H5* C 5 1H5' C 5 5.892 -7.696 -0.311 48 2H5* C 5 2H5' C 5 6.908 -7.879 1.126 49 H4* C 5 H4' C 5 7.149 -5.665 -0.034 50 H3* C 5 H3' C 5 6.131 -5.875 2.822 51 1H2* C 5 1H2' C 5 6.702 -3.043 2.290 52 2H2* C 5 2H2' C 5 5.248 -3.908 2.857 53 H1* C 5 H1' C 5 6.067 -3.336 0.001 54 1H4 C 5 1H4 C 5 -0.125 -1.359 1.657 55 2H4 C 5 2H4 C 5 0.755 0.126 1.403 56 H5 C 5 H5 C 5 0.954 -3.547 1.737 57 H6 C 5 H6 C 5 3.105 -4.731 1.280 58 1H5* C 6 1H5' C 6 9.125 -2.296 2.929 59 2H5* C 6 2H5' C 6 9.905 -2.468 4.516 60 H4* C 6 H4' C 6 8.947 -0.207 4.257 61 H3* C 6 H3' C 6 7.482 -1.954 6.254 62 1H2* C 6 1H2' C 6 7.425 0.956 6.411 63 2H2* C 6 2H2' C 6 6.197 -0.304 6.791 64 H1* C 6 H1' C 6 6.726 1.121 4.341 65 1H4 C 6 1H4 C 6 0.509 -0.825 5.244 66 2H4 C 6 2H4 C 6 0.435 0.747 4.515 67 H5 C 6 H5 C 6 2.609 -2.322 4.544 68 H6 C 6 H6 C 6 5.080 -2.013 4.649 69 1H5* T 7 1H5' T 7 9.194 2.179 7.333 70 2H5* T 7 2H5' T 7 9.608 2.407 9.040 71 H4* T 7 H4' T 7 8.122 4.221 8.058 72 H3* T 7 H3' T 7 7.441 2.585 10.388 73 1H2* T 7 1H2' T 7 5.185 4.349 10.230 74 2H2* T 7 2H2' T 7 5.281 2.576 10.304 75 H1* T 7 H1' T 7 5.398 4.452 8.015 76 H3 T 7 H3 T 7 1.028 2.717 7.332 77 1H5M T 7 1H5M T 7 4.536 -1.367 7.922 78 2H5M T 7 2H5M T 7 3.202 -1.344 9.088 79 3H5M T 7 3H5M T 7 2.871 -1.616 7.368 80 H6 T 7 H6 T 7 5.374 0.932 8.206 81 1H5* C 8 1H5' C3' 8 5.981 7.067 10.951 82 2H5* C 8 2H5' C3' 8 6.297 7.489 12.640 83 H4* C 8 H4' C3' 8 4.095 8.184 11.960 84 H3* C 8 H3' C3' 8 4.574 6.345 14.229 85 1H2* C 8 1H2' C3' 8 1.694 6.307 14.051 86 2H2* C 8 2H2' C3' 8 2.784 5.016 13.975 87 H1* C 8 H1' C3' 8 1.443 6.766 11.807 88 1H4 C 8 1H4 C3' 8 0.854 0.223 10.433 89 2H4 C 8 2H4 C3' 8 -0.647 0.982 9.959 90 H5 C 8 H5 C3' 8 2.711 1.472 11.475 91 H6 C 8 H6 C3' 8 3.427 3.711 12.192 92 H3T C 8 HO3' C3' 8 4.251 8.613 14.358 93 1H5* G 1 1H5' G5' 1 -11.470 1.872 8.810 94 2H5* G 1 2H5' G5' 1 -11.915 2.210 10.490 95 H4* G 1 H4' G5' 1 -10.287 4.019 10.432 96 H3* G 1 H3' G5' 1 -9.806 3.053 7.607 97 1H2* G 1 H2' G5' 1 -7.610 3.216 7.894 98 2HO* G 1 HO2' G5' 1 -6.682 4.861 9.398 99 H1* G 1 H1' G5' 1 -7.785 3.544 10.821 100 H8 G 1 H8 G5' 1 -7.632 0.347 8.690 101 H1 G 1 H1 G5' 1 -1.912 2.755 10.339 102 1H2 G 1 1H2 G5' 1 -2.210 4.858 11.108 103 2H2 G 1 2H2 G5' 1 -3.810 5.516 11.365 104 H5T G 1 H5' G5' 1 -12.163 4.019 8.304 105 1H5* A 2 1H5' A 2 -8.504 7.541 8.580 106 2H5* A 2 2H5' A 2 -8.524 8.448 7.061 107 H4* A 2 H4' A 2 -6.593 9.053 8.348 108 H3* A 2 H3' A 2 -5.766 7.302 5.990 109 1H2* A 2 H2' A 2 -3.524 8.207 6.596 110 2HO* A 2 HO2' A 2 -4.314 10.265 7.246 111 H1* A 2 H1' A 2 -3.793 7.455 9.116 112 H8 A 2 H8 A 2 -5.820 4.846 7.487 113 1H6 A 2 1H6 A 2 -0.553 1.648 6.995 114 2H6 A 2 2H6 A 2 -2.292 1.607 6.806 115 H2 A 2 H2 A 2 0.460 5.866 8.151 116 1H5* G 3 1H5' G 3 -3.458 11.011 5.557 117 2H5* G 3 2H5' G 3 -3.217 11.251 3.818 118 H4* G 3 H4' G 3 -1.118 11.178 5.132 119 H3* G 3 H3' G 3 -1.529 9.035 3.018 120 1H2* G 3 H2' G 3 0.759 8.396 3.438 121 2HO* G 3 HO2' G 3 1.598 10.540 3.594 122 H1* G 3 H1' G 3 0.532 8.457 6.122 123 H8 G 3 H8 G 3 -2.567 7.061 4.777 124 H1 G 3 H1 G 3 2.412 3.027 4.704 125 1H2 G 3 1H2 G 3 4.325 4.212 4.857 126 2H2 G 3 2H2 G 3 4.298 5.941 5.141 127 1H5* G 4 1H5' G 4 2.714 11.142 1.494 128 2H5* G 4 2H5' G 4 2.377 10.766 -0.193 129 H4* G 4 H4' G 4 4.430 9.600 0.958 130 H3* G 4 H3' G 4 2.338 8.176 -0.728 131 1H2* G 4 H2' G 4 3.728 6.278 -0.592 132 2HO* G 4 HO2' G 4 5.835 6.359 0.131 133 H1* G 4 H1' G 4 4.332 6.494 1.951 134 H8 G 4 H8 G 4 0.773 7.148 1.243 135 H1 G 4 H1 G 4 2.542 0.986 0.804 136 1H2 G 4 1H2 G 4 5.738 2.282 1.318 137 2H2 G 4 2H2 G 4 4.765 0.853 1.045 138 1H5* A 5 1H5' A 5 6.801 7.308 -2.693 139 2H5* A 5 2H5' A 5 6.260 7.001 -4.335 140 H4* A 5 H4' A 5 7.393 5.027 -3.029 141 H3* A 5 H3' A 5 4.805 4.843 -4.609 142 1H2* A 5 H2' A 5 4.798 2.573 -4.140 143 2HO* A 5 HO2' A 5 6.676 1.430 -3.592 144 H1* A 5 H1' A 5 5.974 2.604 -1.746 145 H8 A 5 H8 A 5 2.935 4.747 -2.267 146 1H6 A 5 1H6 A 5 -0.471 -0.425 -1.765 147 2H6 A 5 2H6 A 5 -0.521 1.325 -1.788 148 H2 A 5 H2 A 5 3.847 -1.561 -2.054 149 1H5* C 6 1H5' C 6 8.144 1.914 -6.171 150 2H5* C 6 2H5' C 6 7.824 1.625 -7.887 151 H4* C 6 H4' C 6 7.941 -0.464 -6.380 152 H3* C 6 H3' C 6 5.510 0.111 -8.108 153 1H2* C 6 H2' C 6 4.622 -1.912 -7.344 154 2HO* C 6 HO2' C 6 6.553 -3.160 -7.672 155 H1* C 6 H1' C 6 5.583 -1.737 -4.705 156 1H4 C 6 1H4 C 6 -0.436 0.962 -5.269 157 2H4 C 6 2H4 C 6 -0.742 -0.714 -4.880 158 H5 C 6 H5 C 6 1.836 1.847 -5.719 159 H6 C 6 H6 C 6 4.179 1.176 -5.898 160 1H5* U 7 1H5' U 7 6.727 -3.977 -9.487 161 2H5* U 7 2H5' U 7 6.102 -4.143 -11.134 162 H4* U 7 H4' U 7 5.266 -5.720 -9.272 163 H3* U 7 H3' U 7 3.139 -4.318 -11.001 164 1H2* U 7 H2' U 7 1.698 -5.954 -9.873 165 2HO* U 7 HO2' U 7 3.324 -7.595 -9.788 166 H1* U 7 H1' U 7 2.521 -5.248 -7.500 167 H3 U 7 H3 U 7 -1.300 -2.992 -7.612 168 H5 U 7 H5 U 7 1.558 -0.301 -9.111 169 H6 U 7 H6 U 7 3.098 -2.088 -9.317 170 1H5* G 8 1H5' G3' 8 2.196 -8.499 -11.211 171 2H5* G 8 2H5' G3' 8 1.788 -8.898 -12.892 172 H4* G 8 H4' G3' 8 -0.072 -9.398 -11.284 173 H3* G 8 H3' G3' 8 -0.476 -7.322 -13.454 174 1H2* G 8 H2' G3' 8 -2.513 -6.759 -12.714 175 2HO* G 8 HO2' G3' 8 -3.085 -9.142 -12.807 176 H1* G 8 H1' G3' 8 -2.185 -7.553 -10.062 177 H8 G 8 H8 G3' 8 0.000 -4.912 -11.327 178 H1 G 8 H1 G3' 8 -5.733 -2.738 -9.465 179 1H2 G 8 1H2 G3' 8 -7.103 -4.504 -9.112 180 2H2 G 8 2H2 G3' 8 -6.524 -6.151 -9.250 181 H3T G 8 HO3' G3' 8 -1.645 -9.022 -14.365 Start of MODEL 16 1 1H5* C 1 1H5' C5' 1 -14.620 -0.940 -6.889 2 2H5* C 1 2H5' C5' 1 -13.316 0.251 -7.072 3 H4* C 1 H4' C5' 1 -13.387 -2.327 -8.454 4 H3* C 1 H3' C5' 1 -12.308 -1.504 -5.809 5 1H2* C 1 1H2' C5' 1 -10.256 -3.267 -6.841 6 2H2* C 1 2H2' C5' 1 -10.185 -1.533 -6.372 7 H1* C 1 H1' C5' 1 -10.747 -2.722 -9.099 8 1H4 C 1 1H4 C5' 1 -5.421 1.342 -8.463 9 2H4 C 1 2H4 C5' 1 -4.841 -0.151 -9.174 10 H5 C 1 H5 C5' 1 -7.803 1.651 -7.798 11 H6 C 1 H6 C5' 1 -9.987 0.530 -7.737 12 H5T C 1 H5' C5' 1 -13.771 0.265 -9.322 13 1H5* A 2 1H5' A 2 -11.256 -5.973 -6.844 14 2H5* A 2 2H5' A 2 -11.639 -6.896 -5.376 15 H4* A 2 H4' A 2 -9.620 -7.725 -6.459 16 H3* A 2 H3' A 2 -9.790 -6.992 -3.657 17 1H2* A 2 1H2' A 2 -6.965 -6.849 -3.831 18 2H2* A 2 2H2' A 2 -8.056 -5.441 -3.768 19 H1* A 2 H1' A 2 -6.775 -6.738 -6.245 20 H8 A 2 H8 A 2 -8.253 -3.382 -5.072 21 1H6 A 2 1H6 A 2 -2.843 -0.965 -7.017 22 2H6 A 2 2H6 A 2 -4.444 -0.575 -6.413 23 H2 A 2 H2 A 2 -2.545 -5.388 -7.244 24 1H5* G 3 1H5' G 3 -6.129 -10.461 -4.548 25 2H5* G 3 2H5' G 3 -5.775 -11.050 -2.922 26 H4* G 3 H4' G 3 -3.799 -10.248 -4.393 27 H3* G 3 H3' G 3 -4.314 -9.655 -1.533 28 1H2* G 3 1H2' G 3 -1.926 -8.170 -2.027 29 2H2* G 3 2H2' G 3 -3.518 -7.651 -1.523 30 H1* G 3 H1' G 3 -2.354 -8.109 -4.311 31 H8 G 3 H8 G 3 -5.004 -5.906 -2.684 32 H1 G 3 H1 G 3 0.183 -2.677 -4.652 33 1H2 G 3 1H2 G 3 1.501 -5.875 -5.144 34 2H2 G 3 2H2 G 3 1.813 -4.152 -5.117 35 1H5* T 4 1H5' T 4 0.429 -10.364 -2.628 36 2H5* T 4 2H5' T 4 1.152 -10.979 -1.139 37 H4* T 4 H4' T 4 2.419 -9.157 -2.229 38 H3* T 4 H3' T 4 1.367 -8.949 0.613 39 1H2* T 4 1H2' T 4 3.072 -6.691 0.243 40 2H2* T 4 2H2' T 4 1.395 -6.835 0.800 41 H1* T 4 H1' T 4 2.528 -6.382 -1.892 42 H3 T 4 H3 T 4 0.798 -2.200 -1.765 43 1H5M T 4 1H5M T 4 -2.616 -4.533 1.073 44 2H5M T 4 2H5M T 4 -3.373 -3.970 -0.431 45 3H5M T 4 3H5M T 4 -3.039 -5.695 -0.200 46 H6 T 4 H6 T 4 -0.764 -6.584 -0.566 47 1H5* C 5 1H5' C 5 5.912 -7.733 -0.311 48 2H5* C 5 2H5' C 5 6.914 -7.894 1.139 49 H4* C 5 H4' C 5 7.145 -5.693 -0.064 50 H3* C 5 H3' C 5 6.149 -5.875 2.802 51 1H2* C 5 1H2' C 5 6.711 -3.046 2.232 52 2H2* C 5 2H2' C 5 5.265 -3.907 2.823 53 H1* C 5 H1' C 5 6.052 -3.368 -0.049 54 1H4 C 5 1H4 C 5 0.737 0.083 1.297 55 2H4 C 5 2H4 C 5 -0.120 -1.381 1.707 56 H5 C 5 H5 C 5 0.962 -3.576 1.760 57 H6 C 5 H6 C 5 3.108 -4.758 1.281 58 1H5* C 6 1H5' C 6 9.158 -2.276 2.899 59 2H5* C 6 2H5' C 6 9.923 -2.464 4.492 60 H4* C 6 H4' C 6 8.984 -0.197 4.244 61 H3* C 6 H3' C 6 7.479 -1.947 6.209 62 1H2* C 6 1H2' C 6 7.446 0.965 6.392 63 2H2* C 6 2H2' C 6 6.205 -0.289 6.745 64 H1* C 6 H1' C 6 6.774 1.149 4.310 65 1H4 C 6 1H4 C 6 0.551 -0.728 5.233 66 2H4 C 6 2H4 C 6 0.485 0.837 4.495 67 H5 C 6 H5 C 6 2.624 -2.260 4.480 68 H6 C 6 H6 C 6 5.098 -1.973 4.576 69 1H5* T 7 1H5' T 7 9.209 2.160 7.380 70 2H5* T 7 2H5' T 7 9.600 2.339 9.099 71 H4* T 7 H4' T 7 8.146 4.193 8.153 72 H3* T 7 H3' T 7 7.404 2.489 10.417 73 1H2* T 7 1H2' T 7 5.171 4.284 10.274 74 2H2* T 7 2H2' T 7 5.248 2.510 10.292 75 H1* T 7 H1' T 7 5.438 4.461 8.069 76 H3 T 7 H3 T 7 1.039 2.829 7.313 77 1H5M T 7 1H5M T 7 2.698 -1.545 7.352 78 2H5M T 7 2H5M T 7 4.432 -1.350 7.648 79 3H5M T 7 3H5M T 7 3.293 -1.300 9.004 80 H6 T 7 H6 T 7 5.350 0.939 8.145 81 1H5* C 8 1H5' C3' 8 5.958 6.959 11.116 82 2H5* C 8 2H5' C3' 8 6.258 7.311 12.823 83 H4* C 8 H4' C3' 8 4.075 8.053 12.159 84 H3* C 8 H3' C3' 8 4.507 6.102 14.340 85 1H2* C 8 1H2' C3' 8 1.631 6.101 14.136 86 2H2* C 8 2H2' C3' 8 2.713 4.807 13.998 87 H1* C 8 H1' C3' 8 1.408 6.684 11.913 88 1H4 C 8 1H4 C3' 8 -0.800 1.008 9.865 89 2H4 C 8 2H4 C3' 8 0.700 0.213 10.275 90 H5 C 8 H5 C3' 8 2.603 1.397 11.330 91 H6 C 8 H6 C3' 8 3.349 3.590 12.148 92 H3T C 8 HO3' C3' 8 2.736 8.310 13.994 93 1H5* G 1 1H5' G5' 1 -12.062 2.449 10.354 94 2H5* G 1 2H5' G5' 1 -12.241 3.495 8.927 95 H4* G 1 H4' G5' 1 -10.372 4.203 10.482 96 H3* G 1 H3' G5' 1 -9.769 3.379 7.633 97 1H2* G 1 H2' G5' 1 -7.608 3.514 8.019 98 2HO* G 1 HO2' G5' 1 -7.353 5.728 8.554 99 H1* G 1 H1' G5' 1 -7.820 3.648 10.950 100 H8 G 1 H8 G5' 1 -7.844 0.620 8.603 101 H1 G 1 H1 G5' 1 -1.989 2.604 10.362 102 1H2 G 1 1H2 G5' 1 -2.184 4.629 11.334 103 2H2 G 1 2H2 G5' 1 -3.751 5.320 11.693 104 H5T G 1 H5' G5' 1 -10.837 1.035 8.999 105 1H5* A 2 1H5' A 2 -8.414 7.818 8.742 106 2H5* A 2 2H5' A 2 -8.438 8.758 7.244 107 H4* A 2 H4' A 2 -6.464 9.294 8.461 108 H3* A 2 H3' A 2 -5.709 7.464 6.138 109 1H2* A 2 H2' A 2 -3.444 8.353 6.691 110 2HO* A 2 HO2' A 2 -4.198 10.439 7.296 111 H1* A 2 H1' A 2 -3.701 7.682 9.235 112 H8 A 2 H8 A 2 -5.760 5.048 7.721 113 1H6 A 2 1H6 A 2 -0.555 1.789 7.084 114 2H6 A 2 2H6 A 2 -2.300 1.764 6.977 115 H2 A 2 H2 A 2 0.550 5.998 8.171 116 1H5* G 3 1H5' G 3 -3.356 11.128 5.590 117 2H5* G 3 2H5' G 3 -3.130 11.331 3.844 118 H4* G 3 H4' G 3 -1.017 11.254 5.142 119 H3* G 3 H3' G 3 -1.482 9.081 3.072 120 1H2* G 3 H2' G 3 0.801 8.421 3.469 121 2HO* G 3 HO2' G 3 1.675 10.553 3.587 122 H1* G 3 H1' G 3 0.605 8.521 6.155 123 H8 G 3 H8 G 3 -2.537 7.155 4.886 124 H1 G 3 H1 G 3 2.392 3.064 4.666 125 1H2 G 3 1H2 G 3 4.318 5.957 5.086 126 2H2 G 3 2H2 G 3 4.323 4.230 4.791 127 1H5* G 4 1H5' G 4 2.792 11.135 1.520 128 2H5* G 4 2H5' G 4 2.442 10.767 -0.166 129 H4* G 4 H4' G 4 4.499 9.588 0.956 130 H3* G 4 H3' G 4 2.377 8.178 -0.703 131 1H2* G 4 H2' G 4 3.771 6.277 -0.603 132 2HO* G 4 HO2' G 4 5.888 6.356 0.085 133 H1* G 4 H1' G 4 4.413 6.480 1.932 134 H8 G 4 H8 G 4 0.844 7.138 1.290 135 H1 G 4 H1 G 4 2.596 0.972 0.793 136 1H2 G 4 1H2 G 4 4.822 0.837 0.985 137 2H2 G 4 2H2 G 4 5.803 2.263 1.244 138 1H5* A 5 1H5' A 5 6.803 7.329 -2.752 139 2H5* A 5 2H5' A 5 6.236 7.029 -4.386 140 H4* A 5 H4' A 5 7.394 5.051 -3.109 141 H3* A 5 H3' A 5 4.774 4.867 -4.637 142 1H2* A 5 H2' A 5 4.789 2.594 -4.182 143 2HO* A 5 HO2' A 5 6.683 1.461 -3.660 144 H1* A 5 H1' A 5 5.998 2.621 -1.806 145 H8 A 5 H8 A 5 2.949 4.763 -2.276 146 1H6 A 5 1H6 A 5 -0.443 -0.417 -1.762 147 2H6 A 5 2H6 A 5 -0.497 1.334 -1.774 148 H2 A 5 H2 A 5 3.872 -1.543 -2.111 149 1H5* C 6 1H5' C 6 8.109 1.970 -6.265 150 2H5* C 6 2H5' C 6 7.763 1.678 -7.976 151 H4* C 6 H4' C 6 7.947 -0.406 -6.478 152 H3* C 6 H3' C 6 5.473 0.122 -8.159 153 1H2* C 6 H2' C 6 4.633 -1.913 -7.380 154 2HO* C 6 HO2' C 6 7.290 -2.515 -6.544 155 H1* C 6 H1' C 6 5.620 -1.727 -4.756 156 1H4 C 6 1H4 C 6 -0.429 0.917 -5.286 157 2H4 C 6 2H4 C 6 -0.722 -0.762 -4.900 158 H5 C 6 H5 C 6 1.829 1.821 -5.739 159 H6 C 6 H6 C 6 4.179 1.174 -5.926 160 1H5* U 7 1H5' U 7 6.639 -3.896 -9.288 161 2H5* U 7 2H5' U 7 6.163 -4.193 -10.967 162 H4* U 7 H4' U 7 5.203 -5.700 -9.164 163 H3* U 7 H3' U 7 3.122 -4.302 -10.957 164 1H2* U 7 H2' U 7 1.659 -5.942 -9.865 165 2HO* U 7 HO2' U 7 3.298 -7.574 -9.741 166 H1* U 7 H1' U 7 2.426 -5.237 -7.474 167 H3 U 7 H3 U 7 -1.395 -2.988 -7.636 168 H5 U 7 H5 U 7 1.477 -0.290 -9.092 169 H6 U 7 H6 U 7 3.024 -2.073 -9.281 170 1H5* G 8 1H5' G3' 8 2.218 -8.491 -11.187 171 2H5* G 8 2H5' G3' 8 1.835 -8.894 -12.873 172 H4* G 8 H4' G3' 8 -0.035 -9.408 -11.278 173 H3* G 8 H3' G3' 8 -0.436 -7.365 -13.478 174 1H2* G 8 H2' G3' 8 -2.474 -6.782 -12.766 175 2HO* G 8 HO2' G3' 8 -2.649 -9.389 -11.635 176 H1* G 8 H1' G3' 8 -2.189 -7.577 -10.107 177 H8 G 8 H8 G3' 8 -0.007 -4.921 -11.362 178 H1 G 8 H1 G3' 8 -5.759 -2.790 -9.500 179 1H2 G 8 1H2 G3' 8 -7.115 -4.568 -9.147 180 2H2 G 8 2H2 G3' 8 -6.524 -6.210 -9.291 181 H3T G 8 HO3' G3' 8 -1.780 -9.165 -14.196 Start of MODEL 17 1 1H5* C 1 1H5' C5' 1 -14.577 -0.849 -6.769 2 2H5* C 1 2H5' C5' 1 -13.271 0.342 -6.928 3 H4* C 1 H4' C5' 1 -13.368 -2.191 -8.389 4 H3* C 1 H3' C5' 1 -12.258 -1.456 -5.732 5 1H2* C 1 1H2' C5' 1 -10.219 -3.186 -6.838 6 2H2* C 1 2H2' C5' 1 -10.142 -1.465 -6.323 7 H1* C 1 H1' C5' 1 -10.739 -2.579 -9.075 8 1H4 C 1 1H4 C5' 1 -5.378 1.431 -8.388 9 2H4 C 1 2H4 C5' 1 -4.817 -0.049 -9.142 10 H5 C 1 H5 C5' 1 -7.753 1.740 -7.692 11 H6 C 1 H6 C5' 1 -9.943 0.632 -7.637 12 H5T C 1 H5' C5' 1 -13.750 0.432 -9.171 13 1H5* A 2 1H5' A 2 -11.196 -5.895 -6.908 14 2H5* A 2 2H5' A 2 -11.586 -6.854 -5.465 15 H4* A 2 H4' A 2 -9.567 -7.665 -6.549 16 H3* A 2 H3' A 2 -9.745 -6.976 -3.736 17 1H2* A 2 1H2' A 2 -6.920 -6.834 -3.895 18 2H2* A 2 2H2' A 2 -8.008 -5.423 -3.820 19 H1* A 2 H1' A 2 -6.720 -6.693 -6.307 20 H8 A 2 H8 A 2 -8.189 -3.346 -5.103 21 1H6 A 2 1H6 A 2 -2.766 -0.927 -7.011 22 2H6 A 2 2H6 A 2 -4.369 -0.537 -6.409 23 H2 A 2 H2 A 2 -2.479 -5.349 -7.270 24 1H5* G 3 1H5' G 3 -6.087 -10.441 -4.661 25 2H5* G 3 2H5' G 3 -5.745 -11.053 -3.041 26 H4* G 3 H4' G 3 -3.757 -10.238 -4.486 27 H3* G 3 H3' G 3 -4.293 -9.677 -1.623 28 1H2* G 3 1H2' G 3 -1.897 -8.194 -2.081 29 2H2* G 3 2H2' G 3 -3.491 -7.676 -1.581 30 H1* G 3 H1' G 3 -2.307 -8.103 -4.365 31 H8 G 3 H8 G 3 -4.964 -5.911 -2.729 32 H1 G 3 H1 G 3 0.232 -2.671 -4.661 33 1H2 G 3 1H2 G 3 1.858 -4.149 -5.142 34 2H2 G 3 2H2 G 3 1.545 -5.870 -5.176 35 1H5* T 4 1H5' T 4 0.457 -10.386 -2.683 36 2H5* T 4 2H5' T 4 1.166 -11.021 -1.197 37 H4* T 4 H4' T 4 2.447 -9.190 -2.254 38 H3* T 4 H3' T 4 1.374 -9.009 0.581 39 1H2* T 4 1H2' T 4 3.078 -6.744 0.245 40 2H2* T 4 2H2' T 4 1.398 -6.897 0.789 41 H1* T 4 H1' T 4 2.552 -6.418 -1.889 42 H3 T 4 H3 T 4 0.811 -2.242 -1.758 43 1H5M T 4 1H5M T 4 -3.361 -4.019 -0.441 44 2H5M T 4 2H5M T 4 -3.029 -5.747 -0.231 45 3H5M T 4 3H5M T 4 -2.609 -4.601 1.058 46 H6 T 4 H6 T 4 -0.750 -6.634 -0.587 47 1H5* C 5 1H5' C 5 5.925 -7.772 -0.284 48 2H5* C 5 2H5' C 5 6.912 -7.944 1.175 49 H4* C 5 H4' C 5 7.153 -5.733 -0.006 50 H3* C 5 H3' C 5 6.129 -5.937 2.847 51 1H2* C 5 1H2' C 5 6.680 -3.101 2.299 52 2H2* C 5 2H2' C 5 5.232 -3.970 2.873 53 H1* C 5 H1' C 5 6.055 -3.411 0.014 54 1H4 C 5 1H4 C 5 0.713 0.013 1.323 55 2H4 C 5 2H4 C 5 -0.146 -1.456 1.710 56 H5 C 5 H5 C 5 0.944 -3.648 1.765 57 H6 C 5 H6 C 5 3.102 -4.819 1.301 58 1H5* C 6 1H5' C 6 9.078 -2.322 2.920 59 2H5* C 6 2H5' C 6 9.869 -2.473 4.504 60 H4* C 6 H4' C 6 8.901 -0.223 4.238 61 H3* C 6 H3' C 6 7.427 -1.955 6.244 62 1H2* C 6 1H2' C 6 7.387 0.959 6.384 63 2H2* C 6 2H2' C 6 6.157 -0.299 6.773 64 H1* C 6 H1' C 6 6.677 1.103 4.303 65 1H4 C 6 1H4 C 6 0.385 0.717 4.579 66 2H4 C 6 2H4 C 6 0.419 -0.970 5.003 67 H5 C 6 H5 C 6 2.572 -2.349 4.508 68 H6 C 6 H6 C 6 5.041 -2.032 4.625 69 1H5* T 7 1H5' T 7 9.171 2.156 7.334 70 2H5* T 7 2H5' T 7 9.595 2.351 9.043 71 H4* T 7 H4' T 7 8.130 4.199 8.115 72 H3* T 7 H3' T 7 7.402 2.493 10.388 73 1H2* T 7 1H2' T 7 5.196 4.326 10.280 74 2H2* T 7 2H2' T 7 5.248 2.549 10.295 75 H1* T 7 H1' T 7 5.437 4.491 8.064 76 H3 T 7 H3 T 7 1.002 2.937 7.393 77 1H5M T 7 1H5M T 7 2.566 -1.468 7.404 78 2H5M T 7 2H5M T 7 4.318 -1.304 7.592 79 3H5M T 7 3H5M T 7 3.267 -1.234 9.017 80 H6 T 7 H6 T 7 5.294 0.967 8.140 81 1H5* C 8 1H5' C3' 8 6.100 6.997 11.074 82 2H5* C 8 2H5' C3' 8 6.393 7.369 12.779 83 H4* C 8 H4' C3' 8 4.227 8.152 12.046 84 H3* C 8 H3' C3' 8 4.607 6.297 14.316 85 1H2* C 8 1H2' C3' 8 1.731 6.330 14.081 86 2H2* C 8 2H2' C3' 8 2.791 5.013 14.018 87 H1* C 8 H1' C3' 8 1.537 6.808 11.834 88 1H4 C 8 1H4 C3' 8 0.789 0.282 10.448 89 2H4 C 8 2H4 C3' 8 -0.688 1.080 9.962 90 H5 C 8 H5 C3' 8 2.670 1.483 11.509 91 H6 C 8 H6 C3' 8 3.434 3.701 12.241 92 H3T C 8 HO3' C3' 8 2.871 8.511 13.851 93 1H5* G 1 1H5' G5' 1 -11.980 2.443 10.602 94 2H5* G 1 2H5' G5' 1 -12.211 3.319 9.073 95 H4* G 1 H4' G5' 1 -10.344 4.253 10.502 96 H3* G 1 H3' G5' 1 -9.742 3.121 7.757 97 1H2* G 1 H2' G5' 1 -7.580 3.375 8.095 98 2HO* G 1 HO2' G5' 1 -6.727 5.125 9.508 99 H1* G 1 H1' G5' 1 -7.766 3.822 10.995 100 H8 G 1 H8 G5' 1 -7.752 0.555 8.998 101 H1 G 1 H1 G5' 1 -1.914 2.856 10.388 102 1H2 G 1 1H2 G5' 1 -2.139 4.977 11.129 103 2H2 G 1 2H2 G5' 1 -3.714 5.678 11.426 104 H5T G 1 H5' G5' 1 -10.728 0.926 9.390 105 1H5* A 2 1H5' A 2 -8.564 7.705 8.501 106 2H5* A 2 2H5' A 2 -8.566 8.507 6.924 107 H4* A 2 H4' A 2 -6.678 9.234 8.224 108 H3* A 2 H3' A 2 -5.778 7.393 5.965 109 1H2* A 2 H2' A 2 -3.557 8.347 6.568 110 2HO* A 2 HO2' A 2 -4.414 10.424 7.128 111 H1* A 2 H1' A 2 -3.846 7.698 9.111 112 H8 A 2 H8 A 2 -5.866 5.027 7.593 113 1H6 A 2 1H6 A 2 -0.606 1.829 7.103 114 2H6 A 2 2H6 A 2 -2.348 1.782 6.955 115 H2 A 2 H2 A 2 0.419 6.073 8.169 116 1H5* G 3 1H5' G 3 -3.462 11.050 5.461 117 2H5* G 3 2H5' G 3 -3.198 11.256 3.721 118 H4* G 3 H4' G 3 -1.118 11.197 5.061 119 H3* G 3 H3' G 3 -1.524 9.019 2.986 120 1H2* G 3 H2' G 3 0.743 8.352 3.426 121 2HO* G 3 HO2' G 3 0.947 10.779 4.896 122 H1* G 3 H1' G 3 0.512 8.474 6.108 123 H8 G 3 H8 G 3 -2.604 7.099 4.797 124 H1 G 3 H1 G 3 2.330 3.002 4.719 125 1H2 G 3 1H2 G 3 4.259 4.179 4.856 126 2H2 G 3 2H2 G 3 4.243 5.910 5.123 127 1H5* G 4 1H5' G 4 2.736 11.074 1.503 128 2H5* G 4 2H5' G 4 2.432 10.727 -0.194 129 H4* G 4 H4' G 4 4.460 9.535 0.943 130 H3* G 4 H3' G 4 2.352 8.120 -0.733 131 1H2* G 4 H2' G 4 3.732 6.220 -0.607 132 2HO* G 4 HO2' G 4 5.850 6.292 0.082 133 H1* G 4 H1' G 4 4.377 6.438 1.925 134 H8 G 4 H8 G 4 0.810 7.073 1.245 135 H1 G 4 H1 G 4 2.589 0.909 0.845 136 1H2 G 4 1H2 G 4 5.787 2.218 1.317 137 2H2 G 4 2H2 G 4 4.816 0.785 1.060 138 1H5* A 5 1H5' A 5 6.794 7.292 -2.704 139 2H5* A 5 2H5' A 5 6.272 6.964 -4.347 140 H4* A 5 H4' A 5 7.417 5.015 -3.019 141 H3* A 5 H3' A 5 4.828 4.776 -4.592 142 1H2* A 5 H2' A 5 4.885 2.500 -4.112 143 2HO* A 5 HO2' A 5 7.064 2.088 -4.727 144 H1* A 5 H1' A 5 6.005 2.587 -1.702 145 H8 A 5 H8 A 5 2.971 4.708 -2.300 146 1H6 A 5 1H6 A 5 -0.426 -0.466 -1.743 147 2H6 A 5 2H6 A 5 -0.481 1.285 -1.766 148 H2 A 5 H2 A 5 3.894 -1.589 -2.063 149 1H5* C 6 1H5' C 6 8.176 1.927 -6.309 150 2H5* C 6 2H5' C 6 7.777 1.638 -8.009 151 H4* C 6 H4' C 6 7.963 -0.445 -6.475 152 H3* C 6 H3' C 6 5.495 0.107 -8.155 153 1H2* C 6 H2' C 6 4.626 -1.908 -7.357 154 2HO* C 6 HO2' C 6 6.555 -3.157 -7.711 155 H1* C 6 H1' C 6 5.626 -1.707 -4.734 156 1H4 C 6 1H4 C 6 -0.390 1.001 -5.226 157 2H4 C 6 2H4 C 6 -0.696 -0.676 -4.841 158 H5 C 6 H5 C 6 1.886 1.883 -5.695 159 H6 C 6 H6 C 6 4.215 1.199 -5.926 160 1H5* U 7 1H5' U 7 6.705 -3.963 -9.533 161 2H5* U 7 2H5' U 7 6.092 -4.137 -11.183 162 H4* U 7 H4' U 7 5.241 -5.720 -9.344 163 H3* U 7 H3' U 7 3.114 -4.278 -11.040 164 1H2* U 7 H2' U 7 1.669 -5.911 -9.929 165 2HO* U 7 HO2' U 7 2.503 -7.339 -8.467 166 H1* U 7 H1' U 7 2.514 -5.252 -7.551 167 H3 U 7 H3 U 7 -1.302 -2.986 -7.619 168 H5 U 7 H5 U 7 1.559 -0.283 -9.089 169 H6 U 7 H6 U 7 3.094 -2.072 -9.327 170 1H5* G 8 1H5' G3' 8 2.183 -8.397 -11.196 171 2H5* G 8 2H5' G3' 8 1.770 -8.861 -12.860 172 H4* G 8 H4' G3' 8 -0.078 -9.338 -11.240 173 H3* G 8 H3' G3' 8 -0.516 -7.306 -13.445 174 1H2* G 8 H2' G3' 8 -2.549 -6.740 -12.699 175 2HO* G 8 HO2' G3' 8 -2.736 -9.230 -11.321 176 H1* G 8 H1' G3' 8 -2.199 -7.483 -10.036 177 H8 G 8 H8 G3' 8 -0.034 -4.855 -11.357 178 H1 G 8 H1 G3' 8 -5.769 -2.685 -9.495 179 1H2 G 8 1H2 G3' 8 -6.556 -6.099 -9.277 180 2H2 G 8 2H2 G3' 8 -7.138 -4.453 -9.144 181 H3T G 8 HO3' G3' 8 -1.822 -9.762 -13.104 Start of MODEL 18 1 1H5* C 1 1H5' C5' 1 -14.009 0.304 -8.425 2 2H5* C 1 2H5' C5' 1 -14.142 -0.270 -6.747 3 H4* C 1 H4' C5' 1 -13.387 -2.047 -8.402 4 H3* C 1 H3' C5' 1 -12.116 -1.313 -5.852 5 1H2* C 1 1H2' C5' 1 -10.210 -3.161 -6.914 6 2H2* C 1 2H2' C5' 1 -10.037 -1.413 -6.521 7 H1* C 1 H1' C5' 1 -10.706 -2.718 -9.162 8 1H4 C 1 1H4 C5' 1 -5.427 1.470 -8.654 9 2H4 C 1 2H4 C5' 1 -4.818 -0.036 -9.313 10 H5 C 1 H5 C5' 1 -7.829 1.765 -8.038 11 H6 C 1 H6 C5' 1 -10.001 0.597 -7.956 12 H5T C 1 H5' C5' 1 -13.070 1.723 -6.882 13 1H5* A 2 1H5' A 2 -11.304 -5.882 -6.818 14 2H5* A 2 2H5' A 2 -11.686 -6.731 -5.307 15 H4* A 2 H4' A 2 -9.686 -7.630 -6.402 16 H3* A 2 H3' A 2 -9.839 -6.840 -3.615 17 1H2* A 2 1H2' A 2 -7.010 -6.759 -3.799 18 2H2* A 2 2H2' A 2 -8.074 -5.330 -3.749 19 H1* A 2 H1' A 2 -6.822 -6.678 -6.213 20 H8 A 2 H8 A 2 -8.260 -3.290 -5.083 21 1H6 A 2 1H6 A 2 -2.833 -0.953 -7.069 22 2H6 A 2 2H6 A 2 -4.432 -0.542 -6.473 23 H2 A 2 H2 A 2 -2.572 -5.385 -7.217 24 1H5* G 3 1H5' G 3 -6.243 -10.379 -4.444 25 2H5* G 3 2H5' G 3 -5.893 -10.950 -2.812 26 H4* G 3 H4' G 3 -3.911 -10.192 -4.299 27 H3* G 3 H3' G 3 -4.409 -9.559 -1.445 28 1H2* G 3 1H2' G 3 -2.005 -8.109 -1.964 29 2H2* G 3 2H2' G 3 -3.589 -7.564 -1.460 30 H1* G 3 H1' G 3 -2.439 -8.067 -4.245 31 H8 G 3 H8 G 3 -5.059 -5.816 -2.635 32 H1 G 3 H1 G 3 0.159 -2.667 -4.652 33 1H2 G 3 1H2 G 3 1.443 -5.885 -5.104 34 2H2 G 3 2H2 G 3 1.773 -4.166 -5.095 35 1H5* T 4 1H5' T 4 0.318 -10.338 -2.542 36 2H5* T 4 2H5' T 4 1.043 -10.938 -1.049 37 H4* T 4 H4' T 4 2.315 -9.137 -2.179 38 H3* T 4 H3' T 4 1.300 -8.896 0.673 39 1H2* T 4 1H2' T 4 3.012 -6.650 0.263 40 2H2* T 4 2H2' T 4 1.341 -6.783 0.841 41 H1* T 4 H1' T 4 2.443 -6.359 -1.869 42 H3 T 4 H3 T 4 0.736 -2.169 -1.761 43 1H5M T 4 1H5M T 4 -3.436 -3.917 -0.394 44 2H5M T 4 2H5M T 4 -3.097 -5.635 -0.117 45 3H5M T 4 3H5M T 4 -2.672 -4.436 1.121 46 H6 T 4 H6 T 4 -0.834 -6.532 -0.502 47 1H5* C 5 1H5' C 5 5.840 -7.694 -0.303 48 2H5* C 5 2H5' C 5 6.851 -7.871 1.139 49 H4* C 5 H4' C 5 7.102 -5.665 -0.042 50 H3* C 5 H3' C 5 6.094 -5.856 2.819 51 1H2* C 5 1H2' C 5 6.673 -3.029 2.274 52 2H2* C 5 2H2' C 5 5.218 -3.888 2.847 53 H1* C 5 H1' C 5 6.033 -3.330 -0.012 54 1H4 C 5 1H4 C 5 -0.141 -1.314 1.673 55 2H4 C 5 2H4 C 5 0.744 0.166 1.410 56 H5 C 5 H5 C 5 0.924 -3.507 1.743 57 H6 C 5 H6 C 5 3.067 -4.703 1.279 58 1H5* C 6 1H5' C 6 9.091 -2.287 2.889 59 2H5* C 6 2H5' C 6 9.889 -2.455 4.467 60 H4* C 6 H4' C 6 8.931 -0.193 4.215 61 H3* C 6 H3' C 6 7.482 -1.936 6.228 62 1H2* C 6 1H2' C 6 7.430 0.975 6.384 63 2H2* C 6 2H2' C 6 6.205 -0.284 6.775 64 H1* C 6 H1' C 6 6.711 1.138 4.319 65 1H4 C 6 1H4 C 6 0.507 -0.800 5.290 66 2H4 C 6 2H4 C 6 0.424 0.766 4.551 67 H5 C 6 H5 C 6 2.597 -2.305 4.555 68 H6 C 6 H6 C 6 5.068 -1.995 4.642 69 1H5* T 7 1H5' T 7 9.207 2.193 7.290 70 2H5* T 7 2H5' T 7 9.639 2.417 8.993 71 H4* T 7 H4' T 7 8.145 4.235 8.037 72 H3* T 7 H3' T 7 7.481 2.583 10.362 73 1H2* T 7 1H2' T 7 5.230 4.359 10.235 74 2H2* T 7 2H2' T 7 5.320 2.585 10.298 75 H1* T 7 H1' T 7 5.426 4.474 8.018 76 H3 T 7 H3 T 7 1.044 2.763 7.344 77 1H5M T 7 1H5M T 7 4.522 -1.346 7.850 78 2H5M T 7 2H5M T 7 3.263 -1.308 9.096 79 3H5M T 7 3H5M T 7 2.825 -1.580 7.399 80 H6 T 7 H6 T 7 5.385 0.952 8.191 81 1H5* C 8 1H5' C3' 8 6.087 7.076 10.947 82 2H5* C 8 2H5' C3' 8 6.384 7.495 12.640 83 H4* C 8 H4' C3' 8 4.193 8.205 11.905 84 H3* C 8 H3' C3' 8 4.635 6.417 14.217 85 1H2* C 8 1H2' C3' 8 1.757 6.377 14.002 86 2H2* C 8 2H2' C3' 8 2.847 5.084 13.971 87 H1* C 8 H1' C3' 8 1.537 6.787 11.747 88 1H4 C 8 1H4 C3' 8 -0.543 0.965 9.996 89 2H4 C 8 2H4 C3' 8 0.943 0.213 10.523 90 H5 C 8 H5 C3' 8 2.793 1.482 11.557 91 H6 C 8 H6 C3' 8 3.506 3.734 12.232 92 H3T C 8 HO3' C3' 8 2.842 8.575 13.713 93 1H5* G 1 1H5' G5' 1 -11.834 2.003 10.441 94 2H5* G 1 2H5' G5' 1 -12.085 2.878 8.916 95 H4* G 1 H4' G5' 1 -10.251 3.842 10.375 96 H3* G 1 H3' G5' 1 -9.629 2.817 7.594 97 1H2* G 1 H2' G5' 1 -7.469 3.082 7.940 98 2HO* G 1 HO2' G5' 1 -8.190 5.314 9.616 99 H1* G 1 H1' G5' 1 -7.655 3.492 10.847 100 H8 G 1 H8 G5' 1 -7.548 0.252 8.803 101 H1 G 1 H1 G5' 1 -1.775 2.658 10.291 102 1H2 G 1 1H2 G5' 1 -3.646 5.412 11.379 103 2H2 G 1 2H2 G5' 1 -2.052 4.757 11.072 104 H5T G 1 H5' G5' 1 -10.894 1.267 7.866 105 1H5* A 2 1H5' A 2 -8.566 7.421 8.454 106 2H5* A 2 2H5' A 2 -8.588 8.259 6.896 107 H4* A 2 H4' A 2 -6.710 8.986 8.211 108 H3* A 2 H3' A 2 -5.779 7.225 5.901 109 1H2* A 2 H2' A 2 -3.573 8.204 6.535 110 2HO* A 2 HO2' A 2 -4.439 10.245 7.140 111 H1* A 2 H1' A 2 -3.851 7.477 9.058 112 H8 A 2 H8 A 2 -5.822 4.814 7.458 113 1H6 A 2 1H6 A 2 -2.258 1.618 6.814 114 2H6 A 2 2H6 A 2 -0.520 1.679 7.002 115 H2 A 2 H2 A 2 0.444 5.921 8.115 116 1H5* G 3 1H5' G 3 -3.546 10.969 5.455 117 2H5* G 3 2H5' G 3 -3.293 11.198 3.716 118 H4* G 3 H4' G 3 -1.203 11.170 5.049 119 H3* G 3 H3' G 3 -1.558 8.994 2.959 120 1H2* G 3 H2' G 3 0.741 8.404 3.414 121 2HO* G 3 HO2' G 3 1.530 10.570 3.559 122 H1* G 3 H1' G 3 0.473 8.478 6.090 123 H8 G 3 H8 G 3 -2.602 7.043 4.732 124 H1 G 3 H1 G 3 2.405 3.047 4.699 125 1H2 G 3 1H2 G 3 4.308 4.241 4.858 126 2H2 G 3 2H2 G 3 4.273 5.970 5.139 127 1H5* G 4 1H5' G 4 2.636 11.156 1.417 128 2H5* G 4 2H5' G 4 2.334 10.720 -0.261 129 H4* G 4 H4' G 4 4.392 9.654 0.980 130 H3* G 4 H3' G 4 2.407 8.134 -0.747 131 1H2* G 4 H2' G 4 3.873 6.269 -0.534 132 2HO* G 4 HO2' G 4 5.738 8.098 0.578 133 H1* G 4 H1' G 4 4.305 6.517 2.028 134 H8 G 4 H8 G 4 0.775 7.177 1.213 135 H1 G 4 H1 G 4 2.534 1.009 0.795 136 1H2 G 4 1H2 G 4 5.726 2.293 1.358 137 2H2 G 4 2H2 G 4 4.752 0.867 1.071 138 1H5* A 5 1H5' A 5 6.913 7.272 -2.695 139 2H5* A 5 2H5' A 5 6.330 6.975 -4.325 140 H4* A 5 H4' A 5 7.463 4.983 -3.037 141 H3* A 5 H3' A 5 4.853 4.841 -4.584 142 1H2* A 5 H2' A 5 4.825 2.570 -4.129 143 2HO* A 5 HO2' A 5 6.696 1.404 -3.588 144 H1* A 5 H1' A 5 6.017 2.575 -1.743 145 H8 A 5 H8 A 5 3.016 4.773 -2.230 146 1H6 A 5 1H6 A 5 -0.477 -0.352 -1.793 147 2H6 A 5 2H6 A 5 -0.503 1.400 -1.803 148 H2 A 5 H2 A 5 3.821 -1.550 -2.070 149 1H5* C 6 1H5' C 6 8.157 1.889 -6.176 150 2H5* C 6 2H5' C 6 7.823 1.600 -7.889 151 H4* C 6 H4' C 6 7.965 -0.485 -6.391 152 H3* C 6 H3' C 6 5.512 0.077 -8.091 153 1H2* C 6 H2' C 6 4.643 -1.949 -7.325 154 2HO* C 6 HO2' C 6 7.285 -2.583 -6.467 155 H1* C 6 H1' C 6 5.604 -1.778 -4.691 156 1H4 C 6 1H4 C 6 -0.406 0.938 -5.295 157 2H4 C 6 2H4 C 6 -0.724 -0.739 -4.920 158 H5 C 6 H5 C 6 1.870 1.818 -5.709 159 H6 C 6 H6 C 6 4.213 1.143 -5.867 160 1H5* U 7 1H5' U 7 6.646 -3.953 -9.218 161 2H5* U 7 2H5' U 7 6.175 -4.246 -10.899 162 H4* U 7 H4' U 7 5.193 -5.740 -9.095 163 H3* U 7 H3' U 7 3.139 -4.333 -10.912 164 1H2* U 7 H2' U 7 1.652 -5.951 -9.824 165 2HO* U 7 HO2' U 7 3.268 -7.602 -9.681 166 H1* U 7 H1' U 7 2.407 -5.248 -7.429 167 H3 U 7 H3 U 7 -1.400 -2.975 -7.638 168 H5 U 7 H5 U 7 1.505 -0.300 -9.073 169 H6 U 7 H6 U 7 3.044 -2.093 -9.235 170 1H5* G 8 1H5' G3' 8 2.211 -8.528 -11.141 171 2H5* G 8 2H5' G3' 8 1.815 -8.927 -12.825 172 H4* G 8 H4' G3' 8 -0.052 -9.414 -11.211 173 H3* G 8 H3' G3' 8 -0.443 -7.381 -13.421 174 1H2* G 8 H2' G3' 8 -2.485 -6.792 -12.700 175 2HO* G 8 HO2' G3' 8 -3.808 -8.259 -11.499 176 H1* G 8 H1' G3' 8 -2.171 -7.552 -10.033 177 H8 G 8 H8 G3' 8 0.005 -4.918 -11.334 178 H1 G 8 H1 G3' 8 -5.758 -2.769 -9.530 179 1H2 G 8 1H2 G3' 8 -6.517 -6.189 -9.274 180 2H2 G 8 2H2 G3' 8 -7.113 -4.547 -9.161 181 H3T G 8 HO3' G3' 8 -1.754 -9.838 -13.051 No H/Q in entry = 181
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