NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
7530 | 1kos | 4984 | cing | 1-original | 13 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H5* C 1 1H5* C 1 -7.635 -12.558 -3.312 2 2H5* C 1 2H5* C 1 -7.544 -11.613 -4.813 3 H4* C 1 H4* C 1 -5.643 -13.844 -3.987 4 H3* C 1 H3* C 1 -5.423 -10.779 -3.750 5 H2* C 1 H2* C 1 -4.128 -10.663 -5.245 6 2HO* C 1 2HO* C 1 -2.278 -11.275 -5.135 7 H1* C 1 H1* C 1 -3.482 -13.525 -5.096 8 1H4 C 1 1H4 C 1 0.255 -11.046 -9.785 9 2H4 C 1 2H4 C 1 -1.103 -10.061 -10.269 10 H5 C 1 H5 C 1 -2.925 -10.013 -9.289 11 H6 C 1 H6 C 1 -4.490 -10.931 -7.349 12 H5T C 1 H5T C 1 -7.816 -13.593 -5.951 13 1H5* U 2 1H5* U 2 -1.530 -14.739 -0.920 14 2H5* U 2 2H5* U 2 -2.519 -14.344 0.485 15 H4* U 2 H4* U 2 -0.588 -12.851 0.127 16 H3* U 2 H3* U 2 -3.208 -11.827 0.640 17 H2* U 2 H2* U 2 -3.175 -10.602 -1.317 18 2HO* U 2 2HO* U 2 -2.364 -8.515 -0.991 19 H1* U 2 H1* U 2 -0.149 -10.464 -0.936 20 H3 U 2 H3 U 2 1.272 -8.954 -4.979 21 H5 U 2 H5 U 2 -2.952 -8.731 -5.188 22 H6 U 2 H6 U 2 -3.057 -9.818 -3.157 23 1H5* G 3 1H5* G 3 0.853 -10.653 2.887 24 2H5* G 3 2H5* G 3 0.810 -9.398 4.141 25 H4* G 3 H4* G 3 2.756 -9.121 2.641 26 H3* G 3 H3* G 3 0.556 -6.961 2.531 27 H2* G 3 H2* G 3 0.874 -6.393 0.839 28 2HO* G 3 2HO* G 3 2.457 -5.628 0.024 29 H1* G 3 H1* G 3 3.320 -7.957 0.081 30 H8 G 3 H8 G 3 -0.155 -7.965 -0.305 31 H1 G 3 H1 G 3 2.735 -5.406 -5.254 32 1H2 G 3 1H2 G 3 4.710 -5.137 -4.946 33 2H2 G 3 2H2 G 3 5.539 -5.556 -3.430 34 1H5* U 4 1H5* U 4 6.470 -5.503 1.929 35 2H5* U 4 2H5* U 4 6.140 -5.172 3.634 36 H4* U 4 H4* U 4 5.850 -3.186 2.121 37 H3* U 4 H3* U 4 3.605 -4.211 3.816 38 H2* U 4 H2* U 4 2.206 -3.955 2.505 39 2HO* U 4 2HO* U 4 1.256 -1.998 2.106 40 H1* U 4 H1* U 4 3.834 -2.133 0.641 41 H3 U 4 H3 U 4 1.738 -2.936 -3.276 42 H5 U 4 H5 U 4 -0.706 -4.811 -0.301 43 H6 U 4 H6 U 4 0.969 -4.374 1.256 44 1H5* G 5 1H5* G 5 5.056 1.481 2.349 45 2H5* G 5 2H5* G 5 3.403 1.443 1.750 46 H4* G 5 H4* G 5 5.806 0.005 0.586 47 H3* G 5 H3* G 5 4.598 2.622 0.056 48 H2* G 5 H2* G 5 3.523 2.469 -1.545 49 2HO* G 5 2HO* G 5 4.107 1.485 -3.265 50 H1* G 5 H1* G 5 4.096 -0.131 -2.494 51 H8 G 5 H8 G 5 2.344 0.768 0.213 52 H1 G 5 H1 G 5 -1.563 0.175 -4.750 53 1H2 G 5 1H2 G 5 -0.300 -0.017 -6.500 54 2H2 G 5 2H2 G 5 1.444 0.051 -6.405 55 1HM5 5MU 6 1HM5 5MU 6 1.544 4.921 -2.767 56 2HM5 5MU 6 2HM5 5MU 6 1.734 3.326 -2.071 57 3HM5 5MU 6 3HM5 5MU 6 0.475 3.577 -3.330 58 H6 5MU 6 H6 5MU 6 3.871 4.291 -2.663 59 H1* 5MU 6 H1* 5MU 6 6.726 4.472 -4.562 60 H2* 5MU 6 H2* 5MU 6 4.779 5.773 -2.888 61 H3* 5MU 6 H3* 5MU 6 5.694 5.025 -1.371 62 H4* 5MU 6 H4* 5MU 6 8.295 5.087 -2.921 63 1H5* 5MU 6 1H5* 5MU 6 9.318 3.686 -1.221 64 2H5* 5MU 6 2H5* 5MU 6 8.975 5.322 -0.646 65 2HO* 5MU 6 2HO* 5MU 6 5.055 6.245 -4.456 66 H3 5MU 6 H3 5MU 6 3.385 2.363 -6.965 67 1H5* U 7 1H5* U 7 4.841 10.176 -3.492 68 2H5* U 7 2H5* U 7 3.646 9.832 -2.235 69 H4* U 7 H4* U 7 2.693 10.342 -4.303 70 H3* U 7 H3* U 7 1.904 8.094 -2.899 71 H2* U 7 H2* U 7 3.269 6.932 -4.387 72 2HO* U 7 2HO* U 7 2.338 5.577 -5.494 73 H1* U 7 H1* U 7 1.710 8.285 -6.708 74 H3 U 7 H3 U 7 4.405 5.653 -9.535 75 H5 U 7 H5 U 7 6.829 6.701 -6.230 76 H6 U 7 H6 U 7 4.726 7.887 -5.293 77 1H5* C 8 1H5* C 8 -2.551 7.876 -2.732 78 2H5* C 8 2H5* C 8 -0.910 8.096 -2.244 79 H4* C 8 H4* C 8 -2.045 5.310 -2.230 80 H3* C 8 H3* C 8 -3.335 7.385 -0.952 81 H2* C 8 H2* C 8 -1.857 8.201 -0.317 82 2HO* C 8 2HO* C 8 -2.349 8.935 1.051 83 H1* C 8 H1* C 8 -0.366 5.967 1.086 84 1H4 C 8 1H4 C 8 4.324 10.361 1.059 85 2H4 C 8 2H4 C 8 3.333 11.463 0.131 86 H5 C 8 H5 C 8 1.062 10.858 -0.704 87 H6 C 8 H6 C 8 -0.556 9.169 -0.811 88 1H5* G 9 1H5* G 9 -5.120 4.488 -3.313 89 2H5* G 9 2H5* G 9 -4.887 6.215 -2.969 90 H4* G 9 H4* G 9 -7.586 4.795 -2.932 91 H3* G 9 H3* G 9 -6.374 5.342 -5.217 92 H2* G 9 H2* G 9 -6.027 7.646 -4.604 93 2HO* G 9 2HO* G 9 -7.202 7.596 -6.622 94 H1* G 9 H1* G 9 -8.928 7.645 -3.593 95 H8 G 9 H8 G 9 -5.728 7.937 -1.810 96 H1 G 9 H1 G 9 -8.296 13.759 -2.534 97 1H2 G 9 1H2 G 9 -10.079 13.601 -3.870 98 2H2 G 9 2H2 G 9 -10.605 12.081 -4.558 99 1H5* A 10 1H5* A 10 -10.663 3.162 -8.091 100 2H5* A 10 2H5* A 10 -11.686 2.770 -6.701 101 H4* A 10 H4* A 10 -10.341 0.745 -7.096 102 H3* A 10 H3* A 10 -10.217 2.114 -4.657 103 H2* A 10 H2* A 10 -8.068 2.712 -4.931 104 2HO* A 10 2HO* A 10 -7.936 -0.020 -4.383 105 H1* A 10 H1* A 10 -7.469 0.143 -6.593 106 H8 A 10 H8 A 10 -5.772 2.252 -4.604 107 1H6 A 10 1H6 A 10 -1.759 3.781 -9.084 108 2H6 A 10 2H6 A 10 -2.037 3.788 -7.355 109 H2 A 10 H2 A 10 -5.375 1.936 -10.970 110 1H5* U 11 1H5* U 11 -10.135 -2.373 -5.246 111 2H5* U 11 2H5* U 11 -11.413 -3.577 -5.104 112 H4* U 11 H4* U 11 -9.548 -2.818 -2.807 113 H3* U 11 H3* U 11 -9.241 -5.155 -4.814 114 H2* U 11 H2* U 11 -8.152 -6.297 -3.155 115 2HO* U 11 2HO* U 11 -7.812 -5.479 -1.158 116 H1* U 11 H1* U 11 -10.039 -5.775 -1.372 117 H3 U 11 H3 U 11 -12.892 -8.094 -5.055 118 H5 U 11 H5 U 11 -9.996 -10.187 -2.827 119 H6 U 11 H6 U 11 -9.220 -8.051 -1.953 120 1H5* CH 12 1H5* CH 12 -9.436 -2.272 -7.536 121 2H5* CH 12 2H5* CH 12 -8.675 -3.630 -6.696 122 H4* CH 12 H4* CH 12 -7.243 -1.501 -8.317 123 H3* CH 12 H3* CH 12 -8.346 -3.631 -9.531 124 H2* CH 12 H2* CH 12 -7.553 -5.116 -7.780 125 2HO* CH 12 2HO* CH 12 -6.053 -6.490 -8.689 126 H1* CH 12 H1* CH 12 -4.844 -3.677 -8.250 127 HN3 CH 12 HN3 CH 12 -2.294 -5.211 -4.840 128 1H4 CH 12 1H4 CH 12 -2.495 -6.682 -3.095 129 2H4 CH 12 2H4 CH 12 -4.015 -7.470 -2.737 130 H5 CH 12 H5 CH 12 -6.031 -7.088 -4.091 131 H6 CH 12 H6 CH 12 -6.951 -5.842 -5.981 132 1H5* C 13 1H5* C 13 -5.894 -1.059 -12.780 133 2H5* C 13 2H5* C 13 -4.696 -1.714 -13.907 134 H4* C 13 H4* C 13 -3.864 0.123 -12.308 135 H3* C 13 H3* C 13 -2.504 -2.656 -12.414 136 H2* C 13 H2* C 13 -3.031 -2.543 -10.300 137 2HO* C 13 2HO* C 13 -1.440 -2.454 -9.279 138 H1* C 13 H1* C 13 -2.258 0.382 -10.474 139 1H4 C 13 1H4 C 13 -3.132 -0.213 -4.008 140 2H4 C 13 2H4 C 13 -4.782 -0.607 -4.414 141 H5 C 13 H5 C 13 -5.577 -1.080 -6.677 142 H6 C 13 H6 C 13 -4.876 -0.963 -9.134 143 1H5* A 14 1H5* A 14 0.931 1.322 -12.099 144 2H5* A 14 2H5* A 14 1.876 0.662 -13.453 145 H4* A 14 H4* A 14 3.316 1.677 -11.791 146 H3* A 14 H3* A 14 3.696 -0.985 -12.723 147 H2* A 14 H2* A 14 2.981 -1.850 -11.092 148 2HO* A 14 2HO* A 14 4.349 -3.072 -10.694 149 H1* A 14 H1* A 14 4.448 -0.121 -9.033 150 H8 A 14 H8 A 14 1.279 -2.003 -10.129 151 1H6 A 14 1H6 A 14 0.424 -3.565 -4.308 152 2H6 A 14 2H6 A 14 -0.143 -3.652 -5.955 153 H2 A 14 H2 A 14 4.148 -0.928 -4.506 154 1H5* C 15 1H5* C 15 8.265 -0.927 -11.504 155 2H5* C 15 2H5* C 15 6.638 -1.557 -11.196 156 H4* C 15 H4* C 15 8.796 -1.122 -9.092 157 H3* C 15 H3* C 15 7.463 -3.607 -10.344 158 H2* C 15 H2* C 15 7.281 -4.577 -8.620 159 2HO* C 15 2HO* C 15 8.254 -4.873 -7.254 160 H1* C 15 H1* C 15 7.335 -2.418 -6.662 161 1H4 C 15 1H4 C 15 1.582 -5.491 -6.522 162 2H4 C 15 2H4 C 15 1.773 -5.361 -8.240 163 H5 C 15 H5 C 15 3.220 -4.493 -9.401 164 H6 C 15 H6 C 15 5.471 -3.321 -9.529 165 1H5* A 16 1H5* A 16 10.994 -5.178 -7.036 166 2H5* A 16 2H5* A 16 11.835 -6.454 -7.933 167 H4* A 16 H4* A 16 10.243 -7.345 -6.232 168 H3* A 16 H3* A 16 9.727 -8.005 -9.175 169 H2* A 16 H2* A 16 7.786 -8.130 -8.974 170 2HO* A 16 2HO* A 16 6.832 -9.493 -7.434 171 H1* A 16 H1* A 16 7.562 -7.877 -5.927 172 H8 A 16 H8 A 16 6.464 -6.401 -9.105 173 1H6 A 16 1H6 A 16 0.868 -8.024 -6.906 174 2H6 A 16 2H6 A 16 1.708 -7.282 -8.250 175 H2 A 16 H2 A 16 4.014 -9.237 -3.934 176 1H5* G 17 1H5* G 17 9.967 -11.803 -6.387 177 2H5* G 17 2H5* G 17 10.254 -13.314 -7.275 178 H4* G 17 H4* G 17 8.136 -13.197 -5.780 179 H3* G 17 H3* G 17 7.868 -13.785 -8.685 180 H2* G 17 H2* G 17 6.139 -12.983 -8.787 181 2HO* G 17 2HO* G 17 4.141 -13.473 -8.082 182 H1* G 17 H1* G 17 5.706 -12.657 -5.769 183 H8 G 17 H8 G 17 6.592 -10.763 -8.633 184 H1 G 17 H1 G 17 0.335 -10.970 -7.501 185 1H2 G 17 1H2 G 17 0.015 -12.398 -5.794 186 2H2 G 17 2H2 G 17 1.385 -13.098 -4.968 187 H3T G 17 H3T G 17 7.220 -15.272 -6.293 Start of MODEL 2 1 1H5* C 1 1H5* C 1 -7.377 -12.781 -4.886 2 2H5* C 1 2H5* C 1 -6.669 -14.341 -4.419 3 H4* C 1 H4* C 1 -4.889 -13.173 -3.214 4 H3* C 1 H3* C 1 -6.240 -10.469 -3.681 5 H2* C 1 H2* C 1 -5.664 -10.840 -5.654 6 2HO* C 1 2HO* C 1 -4.894 -8.906 -4.262 7 H1* C 1 H1* C 1 -3.084 -11.598 -4.384 8 1H4 C 1 1H4 C 1 -0.117 -10.399 -9.942 9 2H4 C 1 2H4 C 1 -1.555 -9.550 -10.453 10 H5 C 1 H5 C 1 -3.275 -9.415 -9.334 11 H6 C 1 H6 C 1 -4.666 -9.996 -7.164 12 H5T C 1 H5T C 1 -7.617 -12.350 -2.640 13 1H5* U 2 1H5* U 2 -3.541 -14.577 -0.931 14 2H5* U 2 2H5* U 2 -3.989 -13.959 0.659 15 H4* U 2 H4* U 2 -1.626 -13.637 0.046 16 H3* U 2 H3* U 2 -3.233 -11.592 1.126 17 H2* U 2 H2* U 2 -3.006 -10.377 -0.743 18 2HO* U 2 2HO* U 2 -1.698 -8.783 -0.622 19 H1* U 2 H1* U 2 -0.170 -11.442 -0.988 20 H3 U 2 H3 U 2 0.988 -9.393 -4.926 21 H5 U 2 H5 U 2 -3.172 -8.634 -4.480 22 H6 U 2 H6 U 2 -3.175 -9.859 -2.600 23 1H5* G 3 1H5* G 3 1.601 -11.800 2.361 24 2H5* G 3 2H5* G 3 1.787 -10.747 3.779 25 H4* G 3 H4* G 3 3.638 -10.395 2.169 26 H3* G 3 H3* G 3 1.603 -8.133 2.610 27 H2* G 3 H2* G 3 1.705 -7.366 0.976 28 2HO* G 3 2HO* G 3 3.169 -6.493 0.071 29 H1* G 3 H1* G 3 3.976 -8.866 -0.312 30 H8 G 3 H8 G 3 0.472 -8.748 -0.185 31 H1 G 3 H1 G 3 2.670 -5.640 -5.167 32 1H2 G 3 1H2 G 3 4.700 -5.461 -5.127 33 2H2 G 3 2H2 G 3 5.707 -6.073 -3.804 34 1H5* U 4 1H5* U 4 7.377 -6.674 1.350 35 2H5* U 4 2H5* U 4 7.291 -6.549 3.113 36 H4* U 4 H4* U 4 6.900 -4.385 1.897 37 H3* U 4 H3* U 4 4.910 -5.496 3.816 38 H2* U 4 H2* U 4 3.361 -5.234 2.690 39 2HO* U 4 2HO* U 4 2.321 -3.198 2.675 40 H1* U 4 H1* U 4 4.683 -3.095 0.920 41 H3 U 4 H3 U 4 2.053 -3.321 -2.742 42 H5 U 4 H5 U 4 0.032 -5.651 0.233 43 H6 U 4 H6 U 4 1.928 -5.432 1.596 44 1H5* G 5 1H5* G 5 5.241 0.570 3.119 45 2H5* G 5 2H5* G 5 3.646 0.109 2.512 46 H4* G 5 H4* G 5 6.272 -0.236 1.050 47 H3* G 5 H3* G 5 4.139 1.786 1.050 48 H2* G 5 H2* G 5 3.201 1.768 -0.668 49 2HO* G 5 2HO* G 5 3.990 1.007 -2.541 50 H1* G 5 H1* G 5 4.500 -0.523 -1.906 51 H8 G 5 H8 G 5 2.752 -0.776 0.753 52 H1 G 5 H1 G 5 -1.211 -0.135 -4.175 53 1H2 G 5 1H2 G 5 0.101 0.566 -5.858 54 2H2 G 5 2H2 G 5 1.808 0.865 -5.635 55 1HM5 5MU 6 1HM5 5MU 6 6.542 -0.009 -1.306 56 2HM5 5MU 6 2HM5 5MU 6 7.518 0.897 -0.156 57 3HM5 5MU 6 3HM5 5MU 6 8.245 -0.490 -1.056 58 H6 5MU 6 H6 5MU 6 6.235 2.358 -1.498 59 H1* 5MU 6 H1* 5MU 6 5.601 4.554 -4.055 60 H2* 5MU 6 H2* 5MU 6 4.851 2.988 -2.257 61 H3* 5MU 6 H3* 5MU 6 4.642 3.924 -0.739 62 H4* 5MU 6 H4* 5MU 6 5.501 6.636 -0.837 63 1H5* 5MU 6 1H5* 5MU 6 7.280 4.201 -0.574 64 2H5* 5MU 6 2H5* 5MU 6 7.553 5.814 0.068 65 2HO* 5MU 6 2HO* 5MU 6 4.270 2.618 -3.587 66 H3 5MU 6 H3 5MU 6 9.781 2.212 -4.699 67 1H5* U 7 1H5* U 7 4.768 9.402 -1.937 68 2H5* U 7 2H5* U 7 3.094 9.056 -1.494 69 H4* U 7 H4* U 7 3.327 10.772 -3.062 70 H3* U 7 H3* U 7 1.460 8.838 -3.382 71 H2* U 7 H2* U 7 3.122 7.679 -4.671 72 2HO* U 7 2HO* U 7 2.660 7.174 -6.434 73 H1* U 7 H1* U 7 3.501 10.041 -6.555 74 H3 U 7 H3 U 7 6.858 7.441 -8.486 75 H5 U 7 H5 U 7 6.942 6.380 -4.396 76 H6 U 7 H6 U 7 4.937 8.061 -4.136 77 1H5* C 8 1H5* C 8 -2.615 9.166 -4.498 78 2H5* C 8 2H5* C 8 -1.282 9.404 -3.466 79 H4* C 8 H4* C 8 -2.056 6.628 -4.473 80 H3* C 8 H3* C 8 -3.739 8.244 -3.061 81 H2* C 8 H2* C 8 -2.472 8.795 -1.868 82 2HO* C 8 2HO* C 8 -3.336 9.226 -0.618 83 H1* C 8 H1* C 8 -1.508 6.112 -0.851 84 1H4 C 8 1H4 C 8 2.837 9.925 2.022 85 2H4 C 8 2H4 C 8 2.296 11.295 1.078 86 H5 C 8 H5 C 8 0.506 11.113 -0.669 87 H6 C 8 H6 C 8 -1.006 9.632 -1.719 88 1H5* G 9 1H5* G 9 -6.491 4.699 -3.809 89 2H5* G 9 2H5* G 9 -6.216 6.337 -4.433 90 H4* G 9 H4* G 9 -8.745 5.388 -3.028 91 H3* G 9 H3* G 9 -8.142 4.653 -5.487 92 H2* G 9 H2* G 9 -7.694 6.918 -6.148 93 2HO* G 9 2HO* G 9 -9.440 7.644 -7.456 94 H1* G 9 H1* G 9 -10.279 7.695 -4.686 95 H8 G 9 H8 G 9 -6.738 8.475 -4.030 96 H1 G 9 H1 G 9 -9.508 13.473 -6.917 97 1H2 G 9 1H2 G 9 -11.564 12.881 -7.573 98 2H2 G 9 2H2 G 9 -12.213 11.282 -7.289 99 1H5* A 10 1H5* A 10 -10.574 2.332 -8.620 100 2H5* A 10 2H5* A 10 -11.669 2.040 -7.259 101 H4* A 10 H4* A 10 -9.916 0.208 -7.397 102 H3* A 10 H3* A 10 -10.428 1.715 -5.010 103 H2* A 10 H2* A 10 -8.479 2.658 -4.907 104 2HO* A 10 2HO* A 10 -7.916 -0.032 -4.308 105 H1* A 10 H1* A 10 -7.083 0.336 -6.347 106 H8 A 10 H8 A 10 -6.088 2.489 -4.225 107 1H6 A 10 1H6 A 10 -2.355 5.651 -8.019 108 2H6 A 10 2H6 A 10 -2.728 5.304 -6.345 109 H2 A 10 H2 A 10 -5.261 3.310 -10.497 110 1H5* U 11 1H5* U 11 -9.692 -3.159 -5.103 111 2H5* U 11 2H5* U 11 -10.952 -4.313 -4.703 112 H4* U 11 H4* U 11 -9.412 -2.832 -2.537 113 H3* U 11 H3* U 11 -8.626 -5.528 -3.809 114 H2* U 11 H2* U 11 -7.622 -5.984 -1.718 115 2HO* U 11 2HO* U 11 -7.741 -4.531 -0.043 116 H1* U 11 H1* U 11 -9.826 -5.258 -0.421 117 H3 U 11 H3 U 11 -11.785 -9.089 -3.323 118 H5 U 11 H5 U 11 -8.848 -9.825 -0.392 119 H6 U 11 H6 U 11 -8.536 -7.440 -0.193 120 1H5* CH 12 1H5* CH 12 -8.176 -1.266 -6.586 121 2H5* CH 12 2H5* CH 12 -9.198 -2.453 -7.381 122 H4* CH 12 H4* CH 12 -7.110 -1.550 -8.639 123 H3* CH 12 H3* CH 12 -8.252 -3.938 -9.168 124 H2* CH 12 H2* CH 12 -7.308 -4.971 -7.222 125 2HO* CH 12 2HO* CH 12 -5.815 -6.521 -8.041 126 H1* CH 12 H1* CH 12 -4.653 -3.784 -8.266 127 HN3 CH 12 HN3 CH 12 -1.708 -4.775 -5.046 128 1H4 CH 12 1H4 CH 12 -1.651 -6.014 -3.128 129 2H4 CH 12 2H4 CH 12 -3.098 -6.737 -2.465 130 H5 CH 12 H5 CH 12 -5.310 -6.466 -3.549 131 H6 CH 12 H6 CH 12 -6.480 -5.464 -5.407 132 1H5* C 13 1H5* C 13 -6.027 0.591 -11.217 133 2H5* C 13 2H5* C 13 -5.371 -0.325 -12.589 134 H4* C 13 H4* C 13 -3.940 1.347 -11.782 135 H3* C 13 H3* C 13 -2.980 -1.277 -12.133 136 H2* C 13 H2* C 13 -2.878 -1.429 -9.950 137 2HO* C 13 2HO* C 13 -1.139 -2.001 -9.556 138 H1* C 13 H1* C 13 -1.476 1.281 -9.659 139 1H4 C 13 1H4 C 13 -2.728 -0.956 -3.656 140 2H4 C 13 2H4 C 13 -4.327 -1.419 -4.191 141 H5 C 13 H5 C 13 -5.084 -1.257 -6.519 142 H6 C 13 H6 C 13 -4.388 -0.378 -8.822 143 1H5* A 14 1H5* A 14 0.591 2.330 -11.157 144 2H5* A 14 2H5* A 14 1.580 1.899 -12.569 145 H4* A 14 H4* A 14 3.028 2.326 -10.682 146 H3* A 14 H3* A 14 3.004 -0.239 -12.045 147 H2* A 14 H2* A 14 2.303 -1.214 -10.477 148 2HO* A 14 2HO* A 14 3.637 -2.560 -10.274 149 H1* A 14 H1* A 14 3.999 0.277 -8.397 150 H8 A 14 H8 A 14 0.717 -1.425 -9.315 151 1H6 A 14 1H6 A 14 0.587 -3.787 -3.662 152 2H6 A 14 2H6 A 14 -0.198 -3.683 -5.215 153 H2 A 14 H2 A 14 4.310 -1.225 -4.029 154 1H5* C 15 1H5* C 15 7.450 0.315 -10.263 155 2H5* C 15 2H5* C 15 8.439 -0.763 -11.268 156 H4* C 15 H4* C 15 8.614 -1.404 -8.900 157 H3* C 15 H3* C 15 6.970 -3.436 -10.521 158 H2* C 15 H2* C 15 6.741 -4.594 -8.902 159 2HO* C 15 2HO* C 15 7.694 -5.045 -7.461 160 H1* C 15 H1* C 15 7.176 -2.591 -6.781 161 1H4 C 15 1H4 C 15 1.321 -5.421 -6.207 162 2H4 C 15 2H4 C 15 1.270 -5.108 -7.909 163 H5 C 15 H5 C 15 2.645 -4.154 -9.176 164 H6 C 15 H6 C 15 4.962 -3.082 -9.434 165 1H5* A 16 1H5* A 16 10.662 -5.750 -7.575 166 2H5* A 16 2H5* A 16 11.287 -6.958 -8.714 167 H4* A 16 H4* A 16 9.762 -7.929 -6.953 168 H3* A 16 H3* A 16 8.979 -8.044 -9.885 169 H2* A 16 H2* A 16 7.024 -8.128 -9.612 170 2HO* A 16 2HO* A 16 5.936 -9.537 -8.373 171 H1* A 16 H1* A 16 7.057 -8.224 -6.559 172 H8 A 16 H8 A 16 5.810 -6.231 -9.437 173 1H6 A 16 1H6 A 16 0.343 -7.909 -6.921 174 2H6 A 16 2H6 A 16 1.087 -7.018 -8.231 175 H2 A 16 H2 A 16 3.735 -9.704 -4.509 176 1H5* G 17 1H5* G 17 9.797 -14.142 -8.808 177 2H5* G 17 2H5* G 17 9.327 -12.871 -9.947 178 H4* G 17 H4* G 17 7.847 -13.292 -7.332 179 H3* G 17 H3* G 17 7.194 -14.276 -10.096 180 H2* G 17 H2* G 17 5.501 -13.335 -10.095 181 2HO* G 17 2HO* G 17 3.642 -13.372 -8.935 182 H1* G 17 H1* G 17 5.715 -12.433 -7.164 183 H8 G 17 H8 G 17 6.252 -11.118 -10.329 184 H1 G 17 H1 G 17 0.415 -10.230 -8.053 185 1H2 G 17 1H2 G 17 0.295 -11.450 -6.170 186 2H2 G 17 2H2 G 17 1.692 -12.315 -5.577 187 H3T G 17 H3T G 17 6.717 -15.453 -7.495 Start of MODEL 3 1 1H5* C 1 1H5* C 1 -8.150 -12.536 -4.388 2 2H5* C 1 2H5* C 1 -7.822 -11.786 -2.811 3 H4* C 1 H4* C 1 -6.099 -13.448 -3.381 4 H3* C 1 H3* C 1 -5.342 -10.487 -3.152 5 H2* C 1 H2* C 1 -4.032 -10.549 -4.589 6 2HO* C 1 2HO* C 1 -2.337 -11.528 -4.591 7 H1* C 1 H1* C 1 -3.736 -13.472 -4.528 8 1H4 C 1 1H4 C 1 -0.175 -11.071 -9.455 9 2H4 C 1 2H4 C 1 -1.541 -10.060 -9.854 10 H5 C 1 H5 C 1 -3.309 -9.954 -8.727 11 H6 C 1 H6 C 1 -4.703 -10.852 -6.643 12 H5T C 1 H5T C 1 -7.172 -10.674 -5.346 13 1H5* U 2 1H5* U 2 -1.310 -14.851 -1.543 14 2H5* U 2 2H5* U 2 -2.180 -14.633 -0.017 15 H4* U 2 H4* U 2 -0.118 -13.252 -0.224 16 H3* U 2 H3* U 2 -2.653 -12.131 0.551 17 H2* U 2 H2* U 2 -2.651 -10.683 -1.145 18 2HO* U 2 2HO* U 2 -1.739 -8.702 -0.660 19 H1* U 2 H1* U 2 0.415 -10.702 -1.098 20 H3 U 2 H3 U 2 1.352 -9.059 -5.240 21 H5 U 2 H5 U 2 -2.865 -8.602 -4.823 22 H6 U 2 H6 U 2 -2.733 -9.757 -2.851 23 1H5* G 3 1H5* G 3 1.595 -11.234 2.628 24 2H5* G 3 2H5* G 3 1.655 -10.037 3.936 25 H4* G 3 H4* G 3 3.482 -9.725 2.280 26 H3* G 3 H3* G 3 1.350 -7.500 2.466 27 H2* G 3 H2* G 3 1.567 -6.831 0.797 28 2HO* G 3 2HO* G 3 3.131 -6.173 -0.149 29 H1* G 3 H1* G 3 3.827 -8.484 -0.294 30 H8 G 3 H8 G 3 0.345 -8.307 -0.340 31 H1 G 3 H1 G 3 2.965 -5.617 -5.371 32 1H2 G 3 1H2 G 3 4.969 -5.463 -5.202 33 2H2 G 3 2H2 G 3 5.874 -5.973 -3.764 34 1H5* U 4 1H5* U 4 7.251 -6.382 1.465 35 2H5* U 4 2H5* U 4 7.093 -6.020 3.188 36 H4* U 4 H4* U 4 6.903 -4.052 1.660 37 H3* U 4 H3* U 4 4.774 -4.692 3.626 38 H2* U 4 H2* U 4 3.259 -4.425 2.436 39 2HO* U 4 2HO* U 4 2.401 -2.443 1.955 40 H1* U 4 H1* U 4 4.788 -2.811 0.344 41 H3 U 4 H3 U 4 2.190 -3.335 -3.229 42 H5 U 4 H5 U 4 -0.046 -5.077 -0.031 43 H6 U 4 H6 U 4 1.869 -4.842 1.334 44 1H5* G 5 1H5* G 5 6.673 -2.102 1.261 45 2H5* G 5 2H5* G 5 7.448 -0.557 1.600 46 H4* G 5 H4* G 5 6.772 -1.041 -0.836 47 H3* G 5 H3* G 5 5.503 1.484 0.362 48 H2* G 5 H2* G 5 4.227 1.676 -1.063 49 2HO* G 5 2HO* G 5 4.539 1.051 -3.123 50 H1* G 5 H1* G 5 4.801 -0.710 -2.609 51 H8 G 5 H8 G 5 3.315 -0.392 0.318 52 H1 G 5 H1 G 5 -1.019 -0.148 -4.328 53 1H2 G 5 1H2 G 5 0.205 0.036 -6.191 54 2H2 G 5 2H2 G 5 1.946 0.155 -6.138 55 1HM5 5MU 6 1HM5 5MU 6 0.721 2.484 -2.099 56 2HM5 5MU 6 2HM5 5MU 6 1.698 3.794 -1.335 57 3HM5 5MU 6 3HM5 5MU 6 2.251 2.154 -1.185 58 H6 5MU 6 H6 5MU 6 4.058 3.552 -1.748 59 H1* 5MU 6 H1* 5MU 6 6.530 4.701 -3.744 60 H2* 5MU 6 H2* 5MU 6 4.494 5.341 -1.753 61 H3* 5MU 6 H3* 5MU 6 5.671 4.997 -0.429 62 H4* 5MU 6 H4* 5MU 6 8.232 4.960 -1.996 63 1H5* 5MU 6 1H5* 5MU 6 8.540 4.895 0.458 64 2H5* 5MU 6 2H5* 5MU 6 7.273 3.667 0.601 65 2HO* 5MU 6 2HO* 5MU 6 4.445 5.855 -3.480 66 H3 5MU 6 H3 5MU 6 3.005 3.097 -6.334 67 1H5* U 7 1H5* U 7 4.674 7.695 -2.418 68 2H5* U 7 2H5* U 7 4.621 9.406 -2.007 69 H4* U 7 H4* U 7 2.408 9.377 -1.608 70 H3* U 7 H3* U 7 2.545 6.726 -0.818 71 H2* U 7 H2* U 7 2.946 6.235 -2.995 72 2HO* U 7 2HO* U 7 1.860 4.990 -3.810 73 H1* U 7 H1* U 7 0.426 7.728 -3.963 74 H3 U 7 H3 U 7 1.785 5.966 -8.098 75 H5 U 7 H5 U 7 5.348 6.907 -6.024 76 H6 U 7 H6 U 7 3.823 7.651 -4.098 77 1H5* C 8 1H5* C 8 -1.783 7.862 -3.578 78 2H5* C 8 2H5* C 8 -1.124 8.366 -2.104 79 H4* C 8 H4* C 8 -3.884 7.108 -2.384 80 H3* C 8 H3* C 8 -3.063 9.561 -3.356 81 H2* C 8 H2* C 8 -2.227 9.961 -1.827 82 2HO* C 8 2HO* C 8 -2.112 11.487 -2.021 83 H1* C 8 H1* C 8 -3.998 9.646 0.478 84 1H4 C 8 1H4 C 8 1.628 9.488 3.639 85 2H4 C 8 2H4 C 8 2.485 9.889 2.167 86 H5 C 8 H5 C 8 1.380 10.090 -0.012 87 H6 C 8 H6 C 8 -0.667 9.951 -1.176 88 1H5* G 9 1H5* G 9 -5.483 5.631 -3.831 89 2H5* G 9 2H5* G 9 -5.148 7.268 -4.411 90 H4* G 9 H4* G 9 -7.930 6.086 -4.161 91 H3* G 9 H3* G 9 -6.221 5.308 -6.049 92 H2* G 9 H2* G 9 -5.897 7.466 -6.929 93 2HO* G 9 2HO* G 9 -7.226 7.677 -8.822 94 H1* G 9 H1* G 9 -8.896 7.998 -6.552 95 H8 G 9 H8 G 9 -6.034 9.380 -4.744 96 H1 G 9 H1 G 9 -8.056 13.553 -9.155 97 1H2 G 9 1H2 G 9 -9.586 12.548 -10.446 98 2H2 G 9 2H2 G 9 -10.070 10.887 -10.199 99 1H5* A 10 1H5* A 10 -10.778 3.097 -7.580 100 2H5* A 10 2H5* A 10 -11.604 2.446 -6.157 101 H4* A 10 H4* A 10 -9.804 0.849 -6.777 102 H3* A 10 H3* A 10 -9.873 2.163 -4.162 103 H2* A 10 H2* A 10 -7.829 3.014 -4.391 104 2HO* A 10 2HO* A 10 -7.236 0.245 -4.234 105 H1* A 10 H1* A 10 -7.074 0.780 -6.378 106 H8 A 10 H8 A 10 -5.464 2.806 -4.199 107 1H6 A 10 1H6 A 10 -1.719 5.114 -8.552 108 2H6 A 10 2H6 A 10 -1.952 4.904 -6.831 109 H2 A 10 H2 A 10 -5.231 3.201 -10.573 110 1H5* U 11 1H5* U 11 -11.161 -3.696 -4.094 111 2H5* U 11 2H5* U 11 -11.766 -2.838 -2.665 112 H4* U 11 H4* U 11 -9.772 -3.508 -1.380 113 H3* U 11 H3* U 11 -8.884 -5.089 -3.880 114 H2* U 11 H2* U 11 -8.014 -6.691 -2.543 115 2HO* U 11 2HO* U 11 -8.138 -6.625 -0.350 116 H1* U 11 H1* U 11 -10.199 -6.881 -1.073 117 H3 U 11 H3 U 11 -12.270 -7.802 -5.753 118 H5 U 11 H5 U 11 -9.637 -10.499 -3.882 119 H6 U 11 H6 U 11 -9.152 -8.789 -2.229 120 1H5* CH 12 1H5* CH 12 -7.957 -0.923 -5.589 121 2H5* CH 12 2H5* CH 12 -9.198 -1.866 -6.418 122 H4* CH 12 H4* CH 12 -7.112 -1.167 -7.749 123 H3* CH 12 H3* CH 12 -8.567 -3.395 -8.286 124 H2* CH 12 H2* CH 12 -7.498 -4.646 -6.576 125 2HO* CH 12 2HO* CH 12 -6.290 -6.248 -7.673 126 H1* CH 12 H1* CH 12 -4.883 -3.498 -7.806 127 HN3 CH 12 HN3 CH 12 -1.754 -4.887 -4.816 128 1H4 CH 12 1H4 CH 12 -1.655 -6.290 -3.015 129 2H4 CH 12 2H4 CH 12 -3.097 -7.007 -2.334 130 H5 CH 12 H5 CH 12 -5.375 -6.584 -3.309 131 H6 CH 12 H6 CH 12 -6.549 -5.384 -5.012 132 1H5* C 13 1H5* C 13 -5.945 0.669 -11.252 133 2H5* C 13 2H5* C 13 -5.511 -0.551 -12.470 134 H4* C 13 H4* C 13 -3.809 1.013 -11.970 135 H3* C 13 H3* C 13 -3.265 -1.763 -11.956 136 H2* C 13 H2* C 13 -3.084 -1.668 -9.814 137 2HO* C 13 2HO* C 13 -1.403 -2.363 -9.350 138 H1* C 13 H1* C 13 -1.312 0.822 -9.866 139 1H4 C 13 1H4 C 13 -2.651 -0.456 -3.621 140 2H4 C 13 2H4 C 13 -4.328 -0.725 -4.053 141 H5 C 13 H5 C 13 -5.154 -0.757 -6.381 142 H6 C 13 H6 C 13 -4.427 -0.276 -8.807 143 1H5* A 14 1H5* A 14 0.682 1.303 -11.952 144 2H5* A 14 2H5* A 14 1.486 0.625 -13.382 145 H4* A 14 H4* A 14 3.111 1.438 -11.793 146 H3* A 14 H3* A 14 3.223 -1.273 -12.769 147 H2* A 14 H2* A 14 2.613 -2.074 -11.059 148 2HO* A 14 2HO* A 14 4.010 -3.304 -10.668 149 H1* A 14 H1* A 14 4.325 -0.366 -9.156 150 H8 A 14 H8 A 14 1.010 -2.104 -9.922 151 1H6 A 14 1H6 A 14 0.692 -3.741 -4.083 152 2H6 A 14 2H6 A 14 0.013 -3.821 -5.680 153 H2 A 14 H2 A 14 4.520 -1.277 -4.622 154 1H5* C 15 1H5* C 15 8.208 0.185 -10.193 155 2H5* C 15 2H5* C 15 8.932 -0.948 -11.346 156 H4* C 15 H4* C 15 9.123 -1.639 -8.953 157 H3* C 15 H3* C 15 7.396 -3.636 -10.576 158 H2* C 15 H2* C 15 7.246 -4.764 -8.924 159 2HO* C 15 2HO* C 15 8.294 -5.294 -7.746 160 H1* C 15 H1* C 15 7.600 -2.747 -6.854 161 1H4 C 15 1H4 C 15 1.728 -5.601 -6.575 162 2H4 C 15 2H4 C 15 1.807 -5.362 -8.299 163 H5 C 15 H5 C 15 3.226 -4.455 -9.485 164 H6 C 15 H6 C 15 5.503 -3.340 -9.672 165 1H5* A 16 1H5* A 16 11.529 -6.979 -9.817 166 2H5* A 16 2H5* A 16 10.012 -6.349 -10.492 167 H4* A 16 H4* A 16 10.337 -7.450 -7.665 168 H3* A 16 H3* A 16 9.316 -8.642 -10.250 169 H2* A 16 H2* A 16 7.428 -8.656 -9.677 170 2HO* A 16 2HO* A 16 6.580 -9.782 -8.138 171 H1* A 16 H1* A 16 7.798 -7.906 -6.718 172 H8 A 16 H8 A 16 6.327 -6.562 -9.648 173 1H6 A 16 1H6 A 16 0.929 -8.091 -6.852 174 2H6 A 16 2H6 A 16 1.612 -7.299 -8.253 175 H2 A 16 H2 A 16 4.381 -9.605 -4.402 176 1H5* G 17 1H5* G 17 9.689 -14.204 -9.213 177 2H5* G 17 2H5* G 17 8.744 -12.989 -10.095 178 H4* G 17 H4* G 17 8.185 -13.823 -7.227 179 H3* G 17 H3* G 17 6.973 -14.411 -9.860 180 H2* G 17 H2* G 17 5.412 -13.455 -9.538 181 2HO* G 17 2HO* G 17 3.631 -13.768 -8.507 182 H1* G 17 H1* G 17 5.772 -13.036 -6.525 183 H8 G 17 H8 G 17 6.157 -11.204 -9.459 184 H1 G 17 H1 G 17 0.184 -11.049 -7.303 185 1H2 G 17 1H2 G 17 0.036 -12.540 -5.632 186 2H2 G 17 2H2 G 17 1.465 -13.369 -5.064 187 H3T G 17 H3T G 17 7.930 -16.179 -8.554 Start of MODEL 4 1 1H5* C 1 1H5* C 1 -7.565 -11.932 -4.472 2 2H5* C 1 2H5* C 1 -7.931 -13.664 -4.611 3 H4* C 1 H4* C 1 -5.784 -14.209 -3.555 4 H3* C 1 H3* C 1 -5.463 -11.147 -3.383 5 H2* C 1 H2* C 1 -3.980 -11.120 -4.654 6 2HO* C 1 2HO* C 1 -2.228 -12.007 -4.490 7 H1* C 1 H1* C 1 -3.508 -14.027 -4.515 8 1H4 C 1 1H4 C 1 0.274 -11.567 -9.241 9 2H4 C 1 2H4 C 1 -1.120 -10.646 -9.742 10 H5 C 1 H5 C 1 -2.906 -10.600 -8.765 11 H6 C 1 H6 C 1 -4.430 -11.487 -6.746 12 H5T C 1 H5T C 1 -7.430 -12.265 -2.192 13 1H5* U 2 1H5* U 2 -1.368 -15.313 -1.705 14 2H5* U 2 2H5* U 2 -2.194 -15.187 -0.144 15 H4* U 2 H4* U 2 -0.162 -13.858 -0.373 16 H3* U 2 H3* U 2 -2.601 -12.767 0.627 17 H2* U 2 H2* U 2 -2.769 -11.298 -1.077 18 2HO* U 2 2HO* U 2 -2.092 -9.277 -0.483 19 H1* U 2 H1* U 2 0.275 -11.073 -0.949 20 H3 U 2 H3 U 2 1.279 -9.132 -4.897 21 H5 U 2 H5 U 2 -2.977 -9.047 -4.752 22 H6 U 2 H6 U 2 -2.872 -10.256 -2.807 23 1H5* G 3 1H5* G 3 1.258 -10.258 4.266 24 2H5* G 3 2H5* G 3 0.185 -10.077 2.870 25 H4* G 3 H4* G 3 3.245 -10.049 2.732 26 H3* G 3 H3* G 3 1.123 -7.847 2.914 27 H2* G 3 H2* G 3 1.314 -7.124 1.261 28 2HO* G 3 2HO* G 3 2.817 -6.278 0.397 29 H1* G 3 H1* G 3 3.657 -8.609 0.124 30 H8 G 3 H8 G 3 0.181 -8.617 0.075 31 H1 G 3 H1 G 3 2.682 -5.665 -4.862 32 1H2 G 3 1H2 G 3 4.684 -5.422 -4.669 33 2H2 G 3 2H2 G 3 5.599 -5.925 -3.234 34 1H5* U 4 1H5* U 4 6.954 -6.264 2.028 35 2H5* U 4 2H5* U 4 6.737 -6.051 3.771 36 H4* U 4 H4* U 4 6.398 -3.969 2.382 37 H3* U 4 H3* U 4 4.313 -4.982 4.256 38 H2* U 4 H2* U 4 2.833 -4.841 3.025 39 2HO* U 4 2HO* U 4 1.755 -2.840 2.808 40 H1* U 4 H1* U 4 4.217 -2.814 1.177 41 H3 U 4 H3 U 4 1.822 -3.362 -2.590 42 H5 U 4 H5 U 4 -0.358 -5.487 0.405 43 H6 U 4 H6 U 4 1.463 -5.155 1.871 44 1H5* G 5 1H5* G 5 4.773 0.978 3.010 45 2H5* G 5 2H5* G 5 3.086 0.550 2.675 46 H4* G 5 H4* G 5 5.406 -0.042 0.791 47 H3* G 5 H3* G 5 3.136 1.975 0.846 48 H2* G 5 H2* G 5 2.527 1.847 -0.973 49 2HO* G 5 2HO* G 5 3.522 0.943 -2.619 50 H1* G 5 H1* G 5 3.892 -0.566 -1.799 51 H8 G 5 H8 G 5 1.797 -0.571 0.619 52 H1 G 5 H1 G 5 -1.532 -0.403 -4.774 53 1H2 G 5 1H2 G 5 -0.124 0.141 -6.344 54 2H2 G 5 2H2 G 5 1.556 0.491 -6.009 55 1HM5 5MU 6 1HM5 5MU 6 -0.937 2.891 -1.867 56 2HM5 5MU 6 2HM5 5MU 6 0.413 3.954 -1.304 57 3HM5 5MU 6 3HM5 5MU 6 0.621 2.213 -1.210 58 H6 5MU 6 H6 5MU 6 2.426 3.475 -2.016 59 H1* 5MU 6 H1* 5MU 6 4.517 4.442 -4.619 60 H2* 5MU 6 H2* 5MU 6 3.428 4.881 -1.897 61 H3* 5MU 6 H3* 5MU 6 4.795 3.822 -1.310 62 H4* 5MU 6 H4* 5MU 6 6.740 4.535 -3.520 63 1H5* 5MU 6 1H5* 5MU 6 7.952 2.485 -2.933 64 2H5* 5MU 6 2H5* 5MU 6 8.063 3.703 -1.657 65 2HO* 5MU 6 2HO* 5MU 6 2.855 5.968 -3.184 66 H3 5MU 6 H3 5MU 6 0.646 2.810 -6.381 67 1H5* U 7 1H5* U 7 3.571 8.325 -0.774 68 2H5* U 7 2H5* U 7 3.842 7.355 -2.206 69 H4* U 7 H4* U 7 4.082 10.292 -1.978 70 H3* U 7 H3* U 7 1.657 8.962 -2.171 71 H2* U 7 H2* U 7 2.601 7.817 -3.920 72 2HO* U 7 2HO* U 7 1.633 7.907 -5.617 73 H1* U 7 H1* U 7 3.171 10.483 -5.399 74 H3 U 7 H3 U 7 4.848 7.668 -8.793 75 H5 U 7 H5 U 7 5.693 5.752 -5.094 76 H6 U 7 H6 U 7 4.548 7.710 -4.015 77 1H5* C 8 1H5* C 8 -1.970 11.042 -2.291 78 2H5* C 8 2H5* C 8 -0.679 10.031 -1.751 79 H4* C 8 H4* C 8 -2.898 8.861 -3.460 80 H3* C 8 H3* C 8 -3.373 10.211 -1.115 81 H2* C 8 H2* C 8 -2.000 9.542 -0.191 82 2HO* C 8 2HO* C 8 -2.555 9.608 1.332 83 H1* C 8 H1* C 8 -2.325 6.557 -0.567 84 1H4 C 8 1H4 C 8 3.515 6.464 2.059 85 2H4 C 8 2H4 C 8 3.560 8.212 2.124 86 H5 C 8 H5 C 8 1.731 9.640 1.198 87 H6 C 8 H6 C 8 -0.333 9.623 0.053 88 1H5* G 9 1H5* G 9 -4.612 5.407 -4.434 89 2H5* G 9 2H5* G 9 -4.388 7.158 -4.459 90 H4* G 9 H4* G 9 -7.030 5.804 -3.714 91 H3* G 9 H3* G 9 -6.166 5.669 -6.213 92 H2* G 9 H2* G 9 -5.722 8.036 -6.280 93 2HO* G 9 2HO* G 9 -7.117 7.471 -8.075 94 H1* G 9 H1* G 9 -8.493 8.374 -4.992 95 H8 G 9 H8 G 9 -5.101 9.105 -3.805 96 H1 G 9 H1 G 9 -7.879 14.519 -5.796 97 1H2 G 9 1H2 G 9 -9.825 14.007 -6.776 98 2H2 G 9 2H2 G 9 -10.396 12.358 -6.915 99 1H5* A 10 1H5* A 10 -10.787 3.415 -8.262 100 2H5* A 10 2H5* A 10 -11.588 2.957 -6.750 101 H4* A 10 H4* A 10 -10.193 1.020 -7.406 102 H3* A 10 H3* A 10 -9.941 2.234 -4.933 103 H2* A 10 H2* A 10 -7.880 3.066 -5.417 104 2HO* A 10 2HO* A 10 -7.508 0.356 -4.921 105 H1* A 10 H1* A 10 -7.208 0.568 -7.150 106 H8 A 10 H8 A 10 -5.532 2.769 -5.273 107 1H6 A 10 1H6 A 10 -2.090 4.826 -10.007 108 2H6 A 10 2H6 A 10 -2.216 4.752 -8.264 109 H2 A 10 H2 A 10 -5.658 2.686 -11.660 110 1H5* U 11 1H5* U 11 -11.034 -3.973 -4.041 111 2H5* U 11 2H5* U 11 -11.200 -2.711 -2.819 112 H4* U 11 H4* U 11 -8.759 -2.577 -2.572 113 H3* U 11 H3* U 11 -8.412 -5.052 -4.441 114 H2* U 11 H2* U 11 -6.601 -5.552 -3.161 115 2HO* U 11 2HO* U 11 -5.973 -4.351 -1.440 116 H1* U 11 H1* U 11 -7.915 -5.262 -0.896 117 H3 U 11 H3 U 11 -10.859 -8.826 -3.300 118 H5 U 11 H5 U 11 -6.977 -9.687 -1.912 119 H6 U 11 H6 U 11 -6.671 -7.306 -1.500 120 1H5* CH 12 1H5* CH 12 -9.555 -2.820 -7.787 121 2H5* CH 12 2H5* CH 12 -8.612 -3.919 -6.772 122 H4* CH 12 H4* CH 12 -7.464 -1.823 -8.658 123 H3* CH 12 H3* CH 12 -8.474 -4.126 -9.634 124 H2* CH 12 H2* CH 12 -7.433 -5.404 -7.835 125 2HO* CH 12 2HO* CH 12 -5.953 -6.744 -8.821 126 H1* CH 12 H1* CH 12 -4.912 -3.969 -8.768 127 HN3 CH 12 HN3 CH 12 -1.790 -4.880 -5.681 128 1H4 CH 12 1H4 CH 12 -1.566 -6.216 -3.850 129 2H4 CH 12 2H4 CH 12 -2.919 -7.112 -3.198 130 H5 CH 12 H5 CH 12 -5.145 -7.030 -4.222 131 H6 CH 12 H6 CH 12 -6.487 -5.986 -6.036 132 1H5* C 13 1H5* C 13 -4.863 -2.012 -13.204 133 2H5* C 13 2H5* C 13 -4.554 -2.502 -11.531 134 H4* C 13 H4* C 13 -4.063 0.154 -12.739 135 H3* C 13 H3* C 13 -2.413 -2.151 -12.518 136 H2* C 13 H2* C 13 -2.617 -1.965 -10.430 137 2HO* C 13 2HO* C 13 -1.005 -2.002 -9.579 138 H1* C 13 H1* C 13 -1.728 0.942 -10.361 139 1H4 C 13 1H4 C 13 -3.077 -1.124 -4.285 140 2H4 C 13 2H4 C 13 -4.656 -1.542 -4.890 141 H5 C 13 H5 C 13 -5.308 -1.441 -7.163 142 H6 C 13 H6 C 13 -4.548 -0.769 -9.492 143 1H5* A 14 1H5* A 14 0.356 -0.302 -10.886 144 2H5* A 14 2H5* A 14 0.252 1.469 -10.770 145 H4* A 14 H4* A 14 2.642 1.622 -11.008 146 H3* A 14 H3* A 14 2.660 -1.059 -11.999 147 H2* A 14 H2* A 14 2.346 -1.972 -10.337 148 2HO* A 14 2HO* A 14 3.775 -3.143 -10.167 149 H1* A 14 H1* A 14 4.067 -0.351 -8.375 150 H8 A 14 H8 A 14 0.763 -2.045 -9.284 151 1H6 A 14 1H6 A 14 0.369 -3.872 -3.500 152 2H6 A 14 2H6 A 14 -0.313 -3.905 -5.102 153 H2 A 14 H2 A 14 4.126 -1.342 -3.894 154 1H5* C 15 1H5* C 15 7.411 0.677 -9.337 155 2H5* C 15 2H5* C 15 8.254 -0.257 -10.591 156 H4* C 15 H4* C 15 8.606 -1.186 -8.353 157 H3* C 15 H3* C 15 6.953 -3.185 -10.080 158 H2* C 15 H2* C 15 7.011 -4.446 -8.469 159 2HO* C 15 2HO* C 15 8.367 -4.945 -7.675 160 H1* C 15 H1* C 15 7.236 -2.629 -6.235 161 1H4 C 15 1H4 C 15 1.454 -5.631 -6.055 162 2H4 C 15 2H4 C 15 1.527 -5.332 -7.759 163 H5 C 15 H5 C 15 2.917 -4.348 -8.928 164 H6 C 15 H6 C 15 5.155 -3.162 -9.092 165 1H5* A 16 1H5* A 16 10.575 -5.068 -8.459 166 2H5* A 16 2H5* A 16 11.173 -6.388 -9.487 167 H4* A 16 H4* A 16 10.325 -7.194 -7.216 168 H3* A 16 H3* A 16 9.183 -8.071 -9.840 169 H2* A 16 H2* A 16 7.248 -8.187 -9.255 170 2HO* A 16 2HO* A 16 6.472 -9.389 -7.616 171 H1* A 16 H1* A 16 7.586 -7.746 -6.231 172 H8 A 16 H8 A 16 6.117 -6.205 -9.193 173 1H6 A 16 1H6 A 16 0.781 -8.176 -6.628 174 2H6 A 16 2H6 A 16 1.467 -7.309 -7.984 175 H2 A 16 H2 A 16 4.223 -9.468 -4.039 176 1H5* G 17 1H5* G 17 10.201 -11.829 -6.651 177 2H5* G 17 2H5* G 17 10.509 -13.486 -7.181 178 H4* G 17 H4* G 17 8.314 -13.213 -6.121 179 H3* G 17 H3* G 17 8.034 -13.781 -9.026 180 H2* G 17 H2* G 17 6.195 -13.180 -8.982 181 2HO* G 17 2HO* G 17 4.337 -13.808 -8.025 182 H1* G 17 H1* G 17 6.114 -12.742 -5.946 183 H8 G 17 H8 G 17 6.441 -10.902 -8.839 184 H1 G 17 H1 G 17 0.408 -11.418 -6.973 185 1H2 G 17 1H2 G 17 0.321 -12.913 -5.316 186 2H2 G 17 2H2 G 17 1.794 -13.591 -4.668 187 H3T G 17 H3T G 17 7.576 -15.950 -8.144 Start of MODEL 5 1 1H5* C 1 1H5* C 1 -8.411 -12.682 -4.290 2 2H5* C 1 2H5* C 1 -7.969 -12.110 -2.666 3 H4* C 1 H4* C 1 -6.162 -13.457 -3.654 4 H3* C 1 H3* C 1 -5.666 -10.472 -3.137 5 H2* C 1 H2* C 1 -4.461 -10.278 -4.667 6 2HO* C 1 2HO* C 1 -2.697 -11.050 -4.837 7 H1* C 1 H1* C 1 -4.029 -13.159 -4.932 8 1H4 C 1 1H4 C 1 -0.744 -10.285 -9.766 9 2H4 C 1 2H4 C 1 -2.110 -9.223 -9.994 10 H5 C 1 H5 C 1 -3.819 -9.233 -8.776 11 H6 C 1 H6 C 1 -5.148 -10.320 -6.737 12 H5T C 1 H5T C 1 -8.906 -10.461 -3.900 13 1H5* U 2 1H5* U 2 -1.582 -14.860 -1.328 14 2H5* U 2 2H5* U 2 -2.490 -14.643 0.171 15 H4* U 2 H4* U 2 -0.510 -13.129 -0.134 16 H3* U 2 H3* U 2 -3.167 -12.163 0.623 17 H2* U 2 H2* U 2 -3.192 -10.690 -1.046 18 2HO* U 2 2HO* U 2 -2.287 -8.686 -0.487 19 H1* U 2 H1* U 2 -0.125 -10.675 -0.926 20 H3 U 2 H3 U 2 0.937 -8.822 -4.949 21 H5 U 2 H5 U 2 -3.263 -8.371 -4.627 22 H6 U 2 H6 U 2 -3.203 -9.672 -2.734 23 1H5* G 3 1H5* G 3 1.355 -10.583 3.787 24 2H5* G 3 2H5* G 3 0.311 -9.925 2.512 25 H4* G 3 H4* G 3 3.287 -10.515 2.252 26 H3* G 3 H3* G 3 1.670 -8.016 2.877 27 H2* G 3 H2* G 3 1.646 -7.229 1.235 28 2HO* G 3 2HO* G 3 3.131 -6.378 0.287 29 H1* G 3 H1* G 3 3.825 -8.633 -0.207 30 H8 G 3 H8 G 3 0.343 -8.467 0.069 31 H1 G 3 H1 G 3 2.625 -5.446 -4.943 32 1H2 G 3 1H2 G 3 4.618 -5.360 -4.974 33 2H2 G 3 2H2 G 3 5.645 -6.034 -3.688 34 1H5* U 4 1H5* U 4 6.068 -6.831 3.972 35 2H5* U 4 2H5* U 4 5.992 -5.744 5.372 36 H4* U 4 H4* U 4 6.509 -4.472 3.357 37 H3* U 4 H3* U 4 4.020 -4.114 4.920 38 H2* U 4 H2* U 4 2.834 -4.267 3.383 39 2HO* U 4 2HO* U 4 2.068 -2.632 2.422 40 H1* U 4 H1* U 4 4.917 -3.233 1.388 41 H3 U 4 H3 U 4 2.321 -3.334 -2.346 42 H5 U 4 H5 U 4 0.066 -5.441 0.630 43 H6 U 4 H6 U 4 1.921 -5.222 2.094 44 1H5* G 5 1H5* G 5 6.826 0.488 2.614 45 2H5* G 5 2H5* G 5 5.093 0.102 2.724 46 H4* G 5 H4* G 5 6.787 -0.453 0.304 47 H3* G 5 H3* G 5 5.100 1.897 1.088 48 H2* G 5 H2* G 5 3.827 2.012 -0.434 49 2HO* G 5 2HO* G 5 4.382 1.230 -2.570 50 H1* G 5 H1* G 5 4.834 -0.362 -1.903 51 H8 G 5 H8 G 5 3.212 -0.335 0.800 52 H1 G 5 H1 G 5 -1.023 0.280 -3.939 53 1H2 G 5 1H2 G 5 0.194 0.760 -5.735 54 2H2 G 5 2H2 G 5 1.931 0.939 -5.661 55 1HM5 5MU 6 1HM5 5MU 6 6.715 -0.172 -1.925 56 2HM5 5MU 6 2HM5 5MU 6 8.029 0.362 -0.892 57 3HM5 5MU 6 3HM5 5MU 6 8.295 -0.932 -2.113 58 H6 5MU 6 H6 5MU 6 6.701 2.271 -1.803 59 H1* 5MU 6 H1* 5MU 6 6.164 4.875 -3.872 60 H2* 5MU 6 H2* 5MU 6 5.308 3.219 -2.178 61 H3* 5MU 6 H3* 5MU 6 5.908 3.930 -0.608 62 H4* 5MU 6 H4* 5MU 6 6.135 6.856 -1.162 63 1H5* 5MU 6 1H5* 5MU 6 8.107 6.492 0.261 64 2H5* 5MU 6 2H5* 5MU 6 6.711 5.812 1.117 65 2HO* 5MU 6 2HO* 5MU 6 4.502 3.203 -3.446 66 H3 5MU 6 H3 5MU 6 9.766 2.186 -5.464 67 1H5* U 7 1H5* U 7 4.152 6.287 -3.145 68 2H5* U 7 2H5* U 7 4.525 7.916 -2.536 69 H4* U 7 H4* U 7 2.607 8.768 -3.490 70 H3* U 7 H3* U 7 1.466 6.272 -3.734 71 H2* U 7 H2* U 7 3.272 5.724 -5.083 72 2HO* U 7 2HO* U 7 2.825 5.228 -6.952 73 H1* U 7 H1* U 7 2.647 8.078 -6.986 74 H3 U 7 H3 U 7 6.467 6.703 -9.334 75 H5 U 7 H5 U 7 7.316 5.890 -5.280 76 H6 U 7 H6 U 7 4.913 6.782 -4.810 77 1H5* C 8 1H5* C 8 -2.272 9.780 -3.848 78 2H5* C 8 2H5* C 8 -1.524 8.323 -3.326 79 H4* C 8 H4* C 8 -4.253 8.332 -4.656 80 H3* C 8 H3* C 8 -3.688 9.680 -2.337 81 H2* C 8 H2* C 8 -2.668 8.405 -1.640 82 2HO* C 8 2HO* C 8 -2.861 8.740 -0.078 83 H1* C 8 H1* C 8 -4.343 5.912 -1.767 84 1H4 C 8 1H4 C 8 1.196 3.059 -0.288 85 2H4 C 8 2H4 C 8 1.998 4.610 -0.182 86 H5 C 8 H5 C 8 0.859 6.755 -0.758 87 H6 C 8 H6 C 8 -1.138 7.732 -1.520 88 1H5* G 9 1H5* G 9 -5.992 4.932 -3.528 89 2H5* G 9 2H5* G 9 -5.650 6.547 -4.146 90 H4* G 9 H4* G 9 -8.443 5.445 -3.740 91 H3* G 9 H3* G 9 -6.811 4.640 -5.683 92 H2* G 9 H2* G 9 -6.484 6.769 -6.591 93 2HO* G 9 2HO* G 9 -7.855 6.986 -8.442 94 H1* G 9 H1* G 9 -9.453 7.368 -6.108 95 H8 G 9 H8 G 9 -6.498 8.685 -4.405 96 H1 G 9 H1 G 9 -8.501 12.892 -8.786 97 1H2 G 9 1H2 G 9 -10.100 11.932 -10.028 98 2H2 G 9 2H2 G 9 -10.632 10.287 -9.758 99 1H5* A 10 1H5* A 10 -11.465 2.614 -7.259 100 2H5* A 10 2H5* A 10 -12.267 1.841 -5.884 101 H4* A 10 H4* A 10 -10.499 0.302 -6.735 102 H3* A 10 H3* A 10 -10.560 1.208 -3.999 103 H2* A 10 H2* A 10 -8.550 2.196 -4.124 104 2HO* A 10 2HO* A 10 -7.897 -0.553 -4.273 105 H1* A 10 H1* A 10 -7.782 0.143 -6.254 106 H8 A 10 H8 A 10 -6.176 2.036 -3.968 107 1H6 A 10 1H6 A 10 -2.445 4.696 -8.148 108 2H6 A 10 2H6 A 10 -2.669 4.367 -6.445 109 H2 A 10 H2 A 10 -5.927 2.886 -10.297 110 1H5* U 11 1H5* U 11 -10.702 -4.398 -2.731 111 2H5* U 11 2H5* U 11 -11.071 -2.785 -2.090 112 H4* U 11 H4* U 11 -8.969 -1.926 -3.021 113 H3* U 11 H3* U 11 -8.169 -4.817 -3.761 114 H2* U 11 H2* U 11 -6.027 -3.926 -3.654 115 2HO* U 11 2HO* U 11 -5.625 -1.872 -3.105 116 H1* U 11 H1* U 11 -6.496 -2.898 -1.280 117 H3 U 11 H3 U 11 -7.623 -7.976 -0.635 118 H5 U 11 H5 U 11 -3.685 -6.585 -1.182 119 H6 U 11 H6 U 11 -4.614 -4.393 -1.737 120 1H5* CH 12 1H5* CH 12 -9.473 -1.677 -6.847 121 2H5* CH 12 2H5* CH 12 -9.793 -1.884 -8.577 122 H4* CH 12 H4* CH 12 -7.618 -0.898 -8.304 123 H3* CH 12 H3* CH 12 -8.019 -3.096 -9.891 124 H2* CH 12 H2* CH 12 -7.219 -4.500 -8.029 125 2HO* CH 12 2HO* CH 12 -5.328 -5.386 -8.565 126 H1* CH 12 H1* CH 12 -5.058 -2.388 -8.061 127 HN3 CH 12 HN3 CH 12 -1.814 -3.995 -5.496 128 1H4 CH 12 1H4 CH 12 -1.526 -5.606 -3.906 129 2H4 CH 12 2H4 CH 12 -2.862 -6.590 -3.347 130 H5 CH 12 H5 CH 12 -5.128 -6.368 -4.292 131 H6 CH 12 H6 CH 12 -6.503 -5.086 -5.863 132 1H5* C 13 1H5* C 13 -5.821 0.650 -11.837 133 2H5* C 13 2H5* C 13 -4.647 0.482 -13.148 134 H4* C 13 H4* C 13 -3.719 1.673 -11.175 135 H3* C 13 H3* C 13 -2.486 -1.125 -11.760 136 H2* C 13 H2* C 13 -2.700 -1.286 -9.734 137 2HO* C 13 2HO* C 13 -1.127 -1.108 -8.732 138 H1* C 13 H1* C 13 -2.248 1.672 -9.414 139 1H4 C 13 1H4 C 13 -2.644 -0.312 -3.195 140 2H4 C 13 2H4 C 13 -4.336 -0.611 -3.526 141 H5 C 13 H5 C 13 -5.312 -0.498 -5.741 142 H6 C 13 H6 C 13 -4.676 0.075 -8.256 143 1H5* A 14 1H5* A 14 0.381 0.783 -10.008 144 2H5* A 14 2H5* A 14 0.495 2.493 -9.557 145 H4* A 14 H4* A 14 2.839 2.496 -10.136 146 H3* A 14 H3* A 14 2.408 0.101 -11.558 147 H2* A 14 H2* A 14 2.147 -1.118 -10.076 148 2HO* A 14 2HO* A 14 3.446 -2.473 -10.388 149 H1* A 14 H1* A 14 4.349 -0.092 -8.246 150 H8 A 14 H8 A 14 0.768 -1.397 -8.810 151 1H6 A 14 1H6 A 14 0.722 -3.541 -3.143 152 2H6 A 14 2H6 A 14 -0.106 -3.379 -4.668 153 H2 A 14 H2 A 14 4.624 -1.234 -3.709 154 1H5* C 15 1H5* C 15 7.336 -0.483 -11.550 155 2H5* C 15 2H5* C 15 5.721 -1.036 -11.066 156 H4* C 15 H4* C 15 8.193 -0.989 -9.276 157 H3* C 15 H3* C 15 6.523 -3.209 -10.594 158 H2* C 15 H2* C 15 6.548 -4.408 -8.971 159 2HO* C 15 2HO* C 15 7.662 -4.775 -7.678 160 H1* C 15 H1* C 15 7.060 -2.495 -6.832 161 1H4 C 15 1H4 C 15 1.266 -5.308 -5.927 162 2H4 C 15 2H4 C 15 1.109 -4.920 -7.588 163 H5 C 15 H5 C 15 2.364 -3.973 -8.920 164 H6 C 15 H6 C 15 4.652 -2.896 -9.342 165 1H5* A 16 1H5* A 16 10.411 -5.192 -7.963 166 2H5* A 16 2H5* A 16 11.094 -6.429 -9.031 167 H4* A 16 H4* A 16 9.723 -7.384 -7.175 168 H3* A 16 H3* A 16 8.837 -7.881 -10.053 169 H2* A 16 H2* A 16 6.933 -7.923 -9.654 170 2HO* A 16 2HO* A 16 6.006 -9.394 -8.374 171 H1* A 16 H1* A 16 7.041 -7.903 -6.588 172 H8 A 16 H8 A 16 5.687 -6.091 -9.491 173 1H6 A 16 1H6 A 16 0.300 -7.725 -6.841 174 2H6 A 16 2H6 A 16 1.019 -6.864 -8.182 175 H2 A 16 H2 A 16 3.724 -9.428 -4.426 176 1H5* G 17 1H5* G 17 9.161 -13.870 -9.490 177 2H5* G 17 2H5* G 17 8.275 -12.661 -10.433 178 H4* G 17 H4* G 17 7.611 -13.425 -7.567 179 H3* G 17 H3* G 17 6.433 -13.930 -10.235 180 H2* G 17 H2* G 17 4.905 -12.924 -9.935 181 2HO* G 17 2HO* G 17 3.085 -13.173 -8.913 182 H1* G 17 H1* G 17 5.206 -12.581 -6.905 183 H8 G 17 H8 G 17 5.729 -10.682 -9.782 184 H1 G 17 H1 G 17 -0.279 -10.465 -7.731 185 1H2 G 17 1H2 G 17 -0.468 -12.011 -6.108 186 2H2 G 17 2H2 G 17 0.939 -12.882 -5.560 187 H3T G 17 H3T G 17 7.301 -15.752 -8.895 Start of MODEL 6 1 1H5* C 1 1H5* C 1 -7.509 -11.145 -3.421 2 2H5* C 1 2H5* C 1 -8.041 -12.813 -3.126 3 H4* C 1 H4* C 1 -5.791 -13.388 -2.295 4 H3* C 1 H3* C 1 -5.311 -10.381 -2.642 5 H2* C 1 H2* C 1 -4.184 -10.629 -4.229 6 2HO* C 1 2HO* C 1 -2.375 -11.340 -4.218 7 H1* C 1 H1* C 1 -3.647 -13.453 -3.650 8 1H4 C 1 1H4 C 1 -0.450 -11.961 -9.124 9 2H4 C 1 2H4 C 1 -1.856 -11.066 -9.640 10 H5 C 1 H5 C 1 -3.580 -10.778 -8.456 11 H6 C 1 H6 C 1 -4.856 -11.272 -6.187 12 H5T C 1 H5T C 1 -7.488 -12.435 -0.891 13 1H5* U 2 1H5* U 2 -1.129 -14.059 0.009 14 2H5* U 2 2H5* U 2 -1.849 -13.425 1.493 15 H4* U 2 H4* U 2 -0.068 -12.027 0.500 16 H3* U 2 H3* U 2 -2.578 -10.909 1.332 17 H2* U 2 H2* U 2 -2.934 -10.030 -0.758 18 2HO* U 2 2HO* U 2 -2.116 -7.881 -0.801 19 H1* U 2 H1* U 2 0.124 -9.923 -0.897 20 H3 U 2 H3 U 2 0.972 -8.880 -5.185 21 H5 U 2 H5 U 2 -3.251 -8.530 -4.814 22 H6 U 2 H6 U 2 -3.048 -9.415 -2.683 23 1H5* G 3 1H5* G 3 2.371 -10.675 3.076 24 2H5* G 3 2H5* G 3 2.668 -9.378 4.237 25 H4* G 3 H4* G 3 3.661 -8.872 2.127 26 H3* G 3 H3* G 3 1.257 -6.950 2.547 27 H2* G 3 H2* G 3 1.419 -6.293 0.857 28 2HO* G 3 2HO* G 3 2.906 -5.657 -0.217 29 H1* G 3 H1* G 3 3.536 -8.059 -0.308 30 H8 G 3 H8 G 3 0.054 -7.720 -0.160 31 H1 G 3 H1 G 3 2.592 -5.588 -5.485 32 1H2 G 3 1H2 G 3 4.654 -5.526 -5.377 33 2H2 G 3 2H2 G 3 5.559 -6.020 -3.938 34 1H5* U 4 1H5* U 4 7.113 -5.553 1.505 35 2H5* U 4 2H5* U 4 6.940 -5.121 3.212 36 H4* U 4 H4* U 4 6.589 -3.223 1.597 37 H3* U 4 H3* U 4 4.485 -3.978 3.574 38 H2* U 4 H2* U 4 2.969 -3.798 2.373 39 2HO* U 4 2HO* U 4 2.035 -1.894 1.784 40 H1* U 4 H1* U 4 4.487 -2.230 0.236 41 H3 U 4 H3 U 4 1.970 -2.989 -3.367 42 H5 U 4 H5 U 4 -0.224 -4.710 -0.115 43 H6 U 4 H6 U 4 1.639 -4.340 1.249 44 1H5* G 5 1H5* G 5 6.552 -1.123 1.429 45 2H5* G 5 2H5* G 5 6.968 0.553 1.804 46 H4* G 5 H4* G 5 6.740 -0.088 -0.615 47 H3* G 5 H3* G 5 4.812 2.041 0.410 48 H2* G 5 H2* G 5 3.638 2.171 -1.197 49 2HO* G 5 2HO* G 5 4.243 1.448 -3.294 50 H1* G 5 H1* G 5 4.850 -0.096 -2.675 51 H8 G 5 H8 G 5 3.166 -0.253 0.020 52 H1 G 5 H1 G 5 -0.896 0.320 -4.841 53 1H2 G 5 1H2 G 5 0.428 0.896 -6.576 54 2H2 G 5 2H2 G 5 2.149 1.125 -6.379 55 1HM5 5MU 6 1HM5 5MU 6 8.475 0.148 -2.546 56 2HM5 5MU 6 2HM5 5MU 6 6.781 0.636 -2.562 57 3HM5 5MU 6 3HM5 5MU 6 7.844 1.374 -1.390 58 H6 5MU 6 H6 5MU 6 6.372 2.994 -2.412 59 H1* 5MU 6 H1* 5MU 6 5.318 5.317 -4.549 60 H2* 5MU 6 H2* 5MU 6 4.863 3.528 -2.995 61 H3* 5MU 6 H3* 5MU 6 4.735 4.254 -1.304 62 H4* 5MU 6 H4* 5MU 6 5.318 7.075 -1.140 63 1H5* 5MU 6 1H5* 5MU 6 7.351 4.849 -1.358 64 2H5* 5MU 6 2H5* 5MU 6 7.518 6.391 -0.525 65 2HO* 5MU 6 2HO* 5MU 6 4.239 3.461 -4.357 66 H3 5MU 6 H3 5MU 6 9.608 3.500 -5.883 67 1H5* U 7 1H5* U 7 3.647 7.298 -3.275 68 2H5* U 7 2H5* U 7 4.156 8.976 -3.093 69 H4* U 7 H4* U 7 2.011 9.787 -3.438 70 H3* U 7 H3* U 7 0.815 7.590 -2.671 71 H2* U 7 H2* U 7 2.089 6.450 -4.349 72 2HO* U 7 2HO* U 7 1.014 5.475 -5.718 73 H1* U 7 H1* U 7 0.719 8.272 -6.439 74 H3 U 7 H3 U 7 3.203 5.913 -9.613 75 H5 U 7 H5 U 7 5.730 6.223 -6.252 76 H6 U 7 H6 U 7 3.667 7.432 -5.093 77 1H5* C 8 1H5* C 8 -3.559 7.589 -2.791 78 2H5* C 8 2H5* C 8 -1.948 7.584 -2.146 79 H4* C 8 H4* C 8 -3.147 4.905 -2.656 80 H3* C 8 H3* C 8 -4.578 6.828 -1.306 81 H2* C 8 H2* C 8 -3.189 7.462 -0.304 82 2HO* C 8 2HO* C 8 -3.769 8.021 1.085 83 H1* C 8 H1* C 8 -2.048 4.960 0.934 84 1H4 C 8 1H4 C 8 2.585 9.166 2.481 85 2H4 C 8 2H4 C 8 1.892 10.374 1.423 86 H5 C 8 H5 C 8 -0.115 9.944 0.015 87 H6 C 8 H6 C 8 -1.754 8.366 -0.564 88 1H5* G 9 1H5* G 9 -6.642 4.638 -2.978 89 2H5* G 9 2H5* G 9 -6.180 6.347 -2.870 90 H4* G 9 H4* G 9 -9.002 5.292 -3.152 91 H3* G 9 H3* G 9 -7.439 5.579 -5.244 92 H2* G 9 H2* G 9 -6.732 7.789 -4.492 93 2HO* G 9 2HO* G 9 -8.924 8.278 -6.273 94 H1* G 9 H1* G 9 -9.753 8.289 -4.120 95 H8 G 9 H8 G 9 -6.891 8.190 -1.819 96 H1 G 9 H1 G 9 -8.681 14.265 -2.785 97 1H2 G 9 1H2 G 9 -10.244 14.303 -4.391 98 2H2 G 9 2H2 G 9 -10.803 12.846 -5.182 99 1H5* A 10 1H5* A 10 -9.714 3.192 -8.829 100 2H5* A 10 2H5* A 10 -10.850 2.734 -7.548 101 H4* A 10 H4* A 10 -9.013 0.965 -7.827 102 H3* A 10 H3* A 10 -9.765 2.151 -5.352 103 H2* A 10 H2* A 10 -7.761 3.129 -5.014 104 2HO* A 10 2HO* A 10 -7.065 0.412 -4.740 105 H1* A 10 H1* A 10 -6.366 0.937 -6.690 106 H8 A 10 H8 A 10 -5.610 3.141 -4.189 107 1H6 A 10 1H6 A 10 -0.941 5.671 -7.356 108 2H6 A 10 2H6 A 10 -1.655 5.478 -5.772 109 H2 A 10 H2 A 10 -3.538 3.433 -10.223 110 1H5* U 11 1H5* U 11 -10.925 -3.569 -5.384 111 2H5* U 11 2H5* U 11 -11.742 -2.860 -3.978 112 H4* U 11 H4* U 11 -9.846 -3.509 -2.521 113 H3* U 11 H3* U 11 -8.695 -4.916 -4.993 114 H2* U 11 H2* U 11 -7.767 -6.483 -3.573 115 2HO* U 11 2HO* U 11 -8.117 -6.445 -1.400 116 H1* U 11 H1* U 11 -10.085 -6.856 -2.337 117 H3 U 11 H3 U 11 -11.454 -7.890 -7.256 118 H5 U 11 H5 U 11 -8.891 -10.411 -5.064 119 H6 U 11 H6 U 11 -8.762 -8.679 -3.352 120 1H5* CH 12 1H5* CH 12 -7.631 -0.728 -6.663 121 2H5* CH 12 2H5* CH 12 -8.813 -1.676 -7.568 122 H4* CH 12 H4* CH 12 -6.625 -1.070 -8.736 123 H3* CH 12 H3* CH 12 -8.035 -3.324 -9.287 124 H2* CH 12 H2* CH 12 -7.092 -4.512 -7.459 125 2HO* CH 12 2HO* CH 12 -5.775 -6.131 -8.410 126 H1* CH 12 H1* CH 12 -4.395 -3.407 -8.527 127 HN3 CH 12 HN3 CH 12 -1.518 -4.538 -5.190 128 1H4 CH 12 1H4 CH 12 -1.569 -5.798 -3.285 129 2H4 CH 12 2H4 CH 12 -3.061 -6.483 -2.683 130 H5 CH 12 H5 CH 12 -5.243 -6.149 -3.878 131 H6 CH 12 H6 CH 12 -6.267 -5.110 -5.767 132 1H5* C 13 1H5* C 13 -5.602 0.894 -11.926 133 2H5* C 13 2H5* C 13 -5.028 -0.210 -13.194 134 H4* C 13 H4* C 13 -3.490 1.472 -12.580 135 H3* C 13 H3* C 13 -2.708 -1.240 -12.672 136 H2* C 13 H2* C 13 -2.572 -1.221 -10.526 137 2HO* C 13 2HO* C 13 -0.848 -1.788 -10.061 138 H1* C 13 H1* C 13 -1.024 1.417 -10.408 139 1H4 C 13 1H4 C 13 -2.457 -0.380 -4.287 140 2H4 C 13 2H4 C 13 -4.079 -0.767 -4.816 141 H5 C 13 H5 C 13 -4.804 -0.683 -7.130 142 H6 C 13 H6 C 13 -4.054 0.007 -9.494 143 1H5* A 14 1H5* A 14 1.203 1.770 -12.604 144 2H5* A 14 2H5* A 14 2.267 1.015 -13.807 145 H4* A 14 H4* A 14 3.541 1.761 -11.853 146 H3* A 14 H3* A 14 3.606 -1.057 -12.722 147 H2* A 14 H2* A 14 2.875 -1.773 -11.003 148 2HO* A 14 2HO* A 14 4.282 -2.276 -9.550 149 H1* A 14 H1* A 14 4.175 0.321 -9.179 150 H8 A 14 H8 A 14 1.061 -1.574 -10.055 151 1H6 A 14 1H6 A 14 0.557 -3.490 -4.304 152 2H6 A 14 2H6 A 14 -0.095 -3.466 -5.915 153 H2 A 14 H2 A 14 4.366 -0.931 -4.648 154 1H5* C 15 1H5* C 15 7.982 -0.526 -10.824 155 2H5* C 15 2H5* C 15 8.892 -1.769 -11.703 156 H4* C 15 H4* C 15 8.942 -2.188 -9.275 157 H3* C 15 H3* C 15 7.255 -4.280 -10.765 158 H2* C 15 H2* C 15 6.918 -5.250 -9.004 159 2HO* C 15 2HO* C 15 7.937 -5.725 -7.738 160 H1* C 15 H1* C 15 7.317 -3.071 -7.125 161 1H4 C 15 1H4 C 15 1.270 -5.373 -6.587 162 2H4 C 15 2H4 C 15 1.336 -5.405 -8.323 163 H5 C 15 H5 C 15 2.888 -4.772 -9.670 164 H6 C 15 H6 C 15 5.280 -3.862 -9.895 165 1H5* A 16 1H5* A 16 11.207 -7.708 -9.334 166 2H5* A 16 2H5* A 16 9.773 -7.114 -10.198 167 H4* A 16 H4* A 16 9.831 -7.885 -7.242 168 H3* A 16 H3* A 16 8.997 -9.333 -9.754 169 H2* A 16 H2* A 16 7.058 -9.164 -9.415 170 2HO* A 16 2HO* A 16 5.983 -10.113 -7.863 171 H1* A 16 H1* A 16 7.173 -8.155 -6.508 172 H8 A 16 H8 A 16 6.069 -7.065 -9.693 173 1H6 A 16 1H6 A 16 0.368 -8.038 -7.264 174 2H6 A 16 2H6 A 16 1.199 -7.437 -8.680 175 H2 A 16 H2 A 16 3.570 -9.429 -4.376 176 1H5* G 17 1H5* G 17 8.641 -14.176 -9.492 177 2H5* G 17 2H5* G 17 7.113 -13.343 -9.697 178 H4* G 17 H4* G 17 8.619 -13.855 -7.107 179 H3* G 17 H3* G 17 6.782 -15.297 -8.475 180 H2* G 17 H2* G 17 5.312 -14.110 -8.597 181 2HO* G 17 2HO* G 17 3.464 -14.286 -7.486 182 H1* G 17 H1* G 17 5.357 -13.091 -5.700 183 H8 G 17 H8 G 17 5.886 -11.974 -9.069 184 H1 G 17 H1 G 17 -0.067 -11.401 -6.924 185 1H2 G 17 1H2 G 17 -0.162 -12.435 -4.921 186 2H2 G 17 2H2 G 17 1.294 -13.064 -4.191 187 H3T G 17 H3T G 17 6.950 -15.127 -5.569 Start of MODEL 7 1 1H5* C 1 1H5* C 1 -7.809 -9.356 -4.636 2 2H5* C 1 2H5* C 1 -8.682 -10.797 -5.187 3 H4* C 1 H4* C 1 -6.802 -12.200 -4.467 4 H3* C 1 H3* C 1 -5.601 -9.712 -3.267 5 H2* C 1 H2* C 1 -4.586 -9.284 -5.018 6 2HO* C 1 2HO* C 1 -2.791 -10.113 -5.172 7 H1* C 1 H1* C 1 -4.362 -12.162 -5.447 8 1H4 C 1 1H4 C 1 -0.431 -9.663 -9.967 9 2H4 C 1 2H4 C 1 -1.626 -8.415 -10.219 10 H5 C 1 H5 C 1 -3.343 -8.210 -9.123 11 H6 C 1 H6 C 1 -4.965 -9.132 -7.219 12 H5T C 1 H5T C 1 -9.272 -10.103 -3.094 13 1H5* U 2 1H5* U 2 -3.462 -13.646 -0.849 14 2H5* U 2 2H5* U 2 -3.595 -13.203 0.863 15 H4* U 2 H4* U 2 -1.384 -12.661 0.154 16 H3* U 2 H3* U 2 -3.203 -10.681 1.116 17 H2* U 2 H2* U 2 -3.050 -9.583 -0.842 18 2HO* U 2 2HO* U 2 -1.802 -7.869 -0.780 19 H1* U 2 H1* U 2 -0.137 -10.475 -0.918 20 H3 U 2 H3 U 2 1.222 -8.542 -4.851 21 H5 U 2 H5 U 2 -2.960 -7.865 -4.727 22 H6 U 2 H6 U 2 -3.057 -9.126 -2.793 23 1H5* G 3 1H5* G 3 1.455 -10.542 2.703 24 2H5* G 3 2H5* G 3 1.584 -9.376 4.036 25 H4* G 3 H4* G 3 3.452 -9.126 2.440 26 H3* G 3 H3* G 3 1.402 -6.815 2.611 27 H2* G 3 H2* G 3 1.581 -6.208 0.923 28 2HO* G 3 2HO* G 3 3.123 -5.473 0.006 29 H1* G 3 H1* G 3 3.906 -7.836 -0.081 30 H8 G 3 H8 G 3 0.389 -7.671 -0.185 31 H1 G 3 H1 G 3 2.954 -4.983 -5.237 32 1H2 G 3 1H2 G 3 4.984 -4.834 -5.077 33 2H2 G 3 2H2 G 3 5.885 -5.355 -3.647 34 1H5* U 4 1H5* U 4 7.307 -5.596 1.478 35 2H5* U 4 2H5* U 4 7.143 -5.353 3.222 36 H4* U 4 H4* U 4 6.780 -3.255 1.873 37 H3* U 4 H3* U 4 4.648 -4.370 3.653 38 H2* U 4 H2* U 4 3.152 -3.873 2.521 39 2HO* U 4 2HO* U 4 2.311 -1.884 2.259 40 H1* U 4 H1* U 4 4.734 -2.084 0.598 41 H3 U 4 H3 U 4 2.244 -2.558 -3.147 42 H5 U 4 H5 U 4 -0.005 -4.483 -0.037 43 H6 U 4 H6 U 4 1.800 -4.212 1.362 44 1H5* G 5 1H5* G 5 6.163 1.359 2.456 45 2H5* G 5 2H5* G 5 4.508 0.842 2.074 46 H4* G 5 H4* G 5 6.894 0.471 0.282 47 H3* G 5 H3* G 5 4.762 2.464 0.482 48 H2* G 5 H2* G 5 3.708 2.545 -1.129 49 2HO* G 5 2HO* G 5 4.411 1.700 -3.068 50 H1* G 5 H1* G 5 4.852 0.159 -2.427 51 H8 G 5 H8 G 5 3.292 0.036 0.368 52 H1 G 5 H1 G 5 -0.821 0.286 -4.446 53 1H2 G 5 1H2 G 5 0.491 0.926 -6.229 54 2H2 G 5 2H2 G 5 2.192 1.271 -6.014 55 1HM5 5MU 6 1HM5 5MU 6 8.304 -0.651 -2.278 56 2HM5 5MU 6 2HM5 5MU 6 6.764 0.213 -2.028 57 3HM5 5MU 6 3HM5 5MU 6 8.199 0.783 -1.183 58 H6 5MU 6 H6 5MU 6 6.917 2.629 -2.155 59 H1* 5MU 6 H1* 5MU 6 6.444 5.105 -4.511 60 H2* 5MU 6 H2* 5MU 6 5.659 3.709 -2.606 61 H3* 5MU 6 H3* 5MU 6 6.134 4.541 -1.117 62 H4* 5MU 6 H4* 5MU 6 7.179 7.218 -1.777 63 1H5* 5MU 6 1H5* 5MU 6 9.216 6.243 -0.804 64 2H5* 5MU 6 2H5* 5MU 6 7.842 5.988 0.282 65 2HO* 5MU 6 2HO* 5MU 6 4.735 3.531 -3.781 66 H3 5MU 6 H3 5MU 6 9.571 1.857 -6.090 67 1H5* U 7 1H5* U 7 2.978 8.275 -4.735 68 2H5* U 7 2H5* U 7 2.026 8.190 -3.253 69 H4* U 7 H4* U 7 0.733 7.596 -4.998 70 H3* U 7 H3* U 7 0.924 5.854 -2.901 71 H2* U 7 H2* U 7 2.634 4.863 -4.129 72 2HO* U 7 2HO* U 7 2.355 2.962 -4.451 73 H1* U 7 H1* U 7 0.656 4.421 -6.467 74 H3 U 7 H3 U 7 4.226 2.449 -8.749 75 H5 U 7 H5 U 7 6.004 5.396 -6.350 76 H6 U 7 H6 U 7 3.562 5.896 -5.471 77 1H5* C 8 1H5* C 8 -4.106 6.316 -3.297 78 2H5* C 8 2H5* C 8 -2.648 5.897 -2.492 79 H4* C 8 H4* C 8 -4.993 3.969 -2.594 80 H3* C 8 H3* C 8 -5.129 6.512 -1.533 81 H2* C 8 H2* C 8 -3.541 6.439 -0.715 82 2HO* C 8 2HO* C 8 -3.805 7.488 0.466 83 H1* C 8 H1* C 8 -3.617 3.903 0.883 84 1H4 C 8 1H4 C 8 2.595 5.223 1.676 85 2H4 C 8 2H4 C 8 2.459 6.664 0.694 86 H5 C 8 H5 C 8 0.359 7.291 -0.493 87 H6 C 8 H6 C 8 -1.879 6.656 -0.931 88 1H5* G 9 1H5* G 9 -6.633 4.543 -4.081 89 2H5* G 9 2H5* G 9 -6.506 6.174 -3.406 90 H4* G 9 H4* G 9 -8.897 5.195 -5.013 91 H3* G 9 H3* G 9 -6.604 5.648 -6.231 92 H2* G 9 H2* G 9 -6.319 7.763 -5.056 93 2HO* G 9 2HO* G 9 -6.618 9.385 -6.671 94 H1* G 9 H1* G 9 -9.233 8.259 -5.931 95 H8 G 9 H8 G 9 -7.612 7.973 -2.695 96 H1 G 9 H1 G 9 -8.794 14.141 -3.956 97 1H2 G 9 1H2 G 9 -9.531 14.302 -6.065 98 2H2 G 9 2H2 G 9 -9.707 12.905 -7.102 99 1H5* A 10 1H5* A 10 -10.309 2.870 -8.735 100 2H5* A 10 2H5* A 10 -11.174 2.694 -7.202 101 H4* A 10 H4* A 10 -9.701 0.667 -7.630 102 H3* A 10 H3* A 10 -9.837 2.034 -5.239 103 H2* A 10 H2* A 10 -7.754 2.939 -5.380 104 2HO* A 10 2HO* A 10 -7.184 0.220 -4.938 105 H1* A 10 H1* A 10 -6.737 0.465 -6.868 106 H8 A 10 H8 A 10 -5.489 2.885 -5.000 107 1H6 A 10 1H6 A 10 -1.631 5.022 -9.352 108 2H6 A 10 2H6 A 10 -1.978 5.008 -7.637 109 H2 A 10 H2 A 10 -4.764 2.504 -11.331 110 1H5* U 11 1H5* U 11 -11.363 -3.996 -4.555 111 2H5* U 11 2H5* U 11 -11.993 -2.617 -3.654 112 H4* U 11 H4* U 11 -9.952 -2.558 -2.252 113 H3* U 11 H3* U 11 -9.107 -5.155 -3.704 114 H2* U 11 H2* U 11 -8.182 -5.858 -1.716 115 2HO* U 11 2HO* U 11 -8.291 -4.629 0.129 116 H1* U 11 H1* U 11 -10.353 -5.246 -0.340 117 H3 U 11 H3 U 11 -12.436 -8.627 -3.690 118 H5 U 11 H5 U 11 -9.706 -9.807 -0.706 119 H6 U 11 H6 U 11 -9.254 -7.460 -0.288 120 1H5* CH 12 1H5* CH 12 -7.879 -1.104 -6.528 121 2H5* CH 12 2H5* CH 12 -8.960 -2.221 -7.351 122 H4* CH 12 H4* CH 12 -6.672 -1.747 -8.450 123 H3* CH 12 H3* CH 12 -8.016 -4.056 -8.815 124 H2* CH 12 H2* CH 12 -7.357 -4.890 -6.642 125 2HO* CH 12 2HO* CH 12 -6.032 -6.707 -7.130 126 H1* CH 12 H1* CH 12 -4.539 -4.120 -7.637 127 HN3 CH 12 HN3 CH 12 -1.887 -4.882 -4.092 128 1H4 CH 12 1H4 CH 12 -2.072 -5.856 -2.031 129 2H4 CH 12 2H4 CH 12 -3.620 -6.365 -1.396 130 H5 CH 12 H5 CH 12 -5.730 -6.065 -2.684 131 H6 CH 12 H6 CH 12 -6.664 -5.243 -4.742 132 1H5* C 13 1H5* C 13 -3.285 -3.170 -10.678 133 2H5* C 13 2H5* C 13 -3.634 -2.410 -9.131 134 H4* C 13 H4* C 13 -2.636 -1.101 -11.664 135 H3* C 13 H3* C 13 -1.341 -1.852 -9.032 136 H2* C 13 H2* C 13 -0.109 0.273 -8.868 137 2HO* C 13 2HO* C 13 -1.165 0.246 -11.296 138 H1* C 13 H1* C 13 -2.053 1.860 -9.384 139 1H4 C 13 1H4 C 13 -2.855 -0.539 -3.421 140 2H4 C 13 2H4 C 13 -4.347 -1.245 -4.009 141 H5 C 13 H5 C 13 -4.927 -1.308 -6.431 142 H6 C 13 H6 C 13 -4.052 -0.411 -8.762 143 1H5* A 14 1H5* A 14 0.895 1.344 -12.096 144 2H5* A 14 2H5* A 14 1.929 0.793 -13.438 145 H4* A 14 H4* A 14 3.273 2.121 -11.931 146 H3* A 14 H3* A 14 3.816 -0.503 -12.653 147 H2* A 14 H2* A 14 3.089 -1.258 -10.961 148 2HO* A 14 2HO* A 14 4.289 -2.521 -10.552 149 H1* A 14 H1* A 14 4.622 0.467 -8.986 150 H8 A 14 H8 A 14 1.299 -1.161 -9.983 151 1H6 A 14 1H6 A 14 0.799 -2.984 -4.120 152 2H6 A 14 2H6 A 14 0.124 -3.053 -5.725 153 H2 A 14 H2 A 14 4.626 -0.611 -4.503 154 1H5* C 15 1H5* C 15 8.347 -0.688 -11.670 155 2H5* C 15 2H5* C 15 6.714 -1.246 -11.259 156 H4* C 15 H4* C 15 9.016 -0.890 -9.288 157 H3* C 15 H3* C 15 7.526 -3.310 -10.476 158 H2* C 15 H2* C 15 7.256 -4.246 -8.784 159 2HO* C 15 2HO* C 15 8.276 -4.834 -7.595 160 H1* C 15 H1* C 15 7.652 -2.153 -6.788 161 1H4 C 15 1H4 C 15 1.684 -4.874 -6.408 162 2H4 C 15 2H4 C 15 1.789 -4.709 -8.142 163 H5 C 15 H5 C 15 3.247 -3.892 -9.355 164 H6 C 15 H6 C 15 5.546 -2.880 -9.543 165 1H5* A 16 1H5* A 16 11.381 -6.578 -9.750 166 2H5* A 16 2H5* A 16 9.876 -5.831 -10.327 167 H4* A 16 H4* A 16 10.234 -7.163 -7.598 168 H3* A 16 H3* A 16 9.093 -8.071 -10.237 169 H2* A 16 H2* A 16 7.178 -8.118 -9.567 170 2HO* A 16 2HO* A 16 6.438 -9.272 -7.876 171 H1* A 16 H1* A 16 7.674 -7.518 -6.582 172 H8 A 16 H8 A 16 6.181 -6.035 -9.409 173 1H6 A 16 1H6 A 16 0.805 -7.357 -6.539 174 2H6 A 16 2H6 A 16 1.512 -6.578 -7.934 175 H2 A 16 H2 A 16 4.215 -9.046 -4.160 176 1H5* G 17 1H5* G 17 9.249 -11.962 -7.445 177 2H5* G 17 2H5* G 17 9.307 -13.387 -8.503 178 H4* G 17 H4* G 17 7.358 -13.279 -6.826 179 H3* G 17 H3* G 17 6.759 -13.456 -9.726 180 H2* G 17 H2* G 17 5.139 -12.462 -9.563 181 2HO* G 17 2HO* G 17 3.145 -12.824 -8.776 182 H1* G 17 H1* G 17 4.999 -12.482 -6.496 183 H8 G 17 H8 G 17 5.850 -10.361 -9.160 184 H1 G 17 H1 G 17 -0.278 -9.946 -7.582 185 1H2 G 17 1H2 G 17 -0.703 -11.543 -6.060 186 2H2 G 17 2H2 G 17 0.597 -12.524 -5.427 187 H3T G 17 H3T G 17 5.919 -15.545 -9.007 Start of MODEL 8 1 1H5* C 1 1H5* C 1 -7.610 -11.279 -4.077 2 2H5* C 1 2H5* C 1 -8.099 -12.985 -4.069 3 H4* C 1 H4* C 1 -5.831 -13.646 -3.370 4 H3* C 1 H3* C 1 -5.360 -10.611 -3.186 5 H2* C 1 H2* C 1 -4.264 -10.591 -4.836 6 2HO* C 1 2HO* C 1 -2.430 -11.276 -4.919 7 H1* C 1 H1* C 1 -3.745 -13.478 -4.698 8 1H4 C 1 1H4 C 1 -0.305 -11.172 -9.699 9 2H4 C 1 2H4 C 1 -1.662 -10.148 -10.090 10 H5 C 1 H5 C 1 -3.409 -10.032 -8.974 11 H6 C 1 H6 C 1 -4.840 -10.868 -6.908 12 H5T C 1 H5T C 1 -7.552 -12.997 -1.815 13 1H5* U 2 1H5* U 2 -1.310 -14.646 -0.800 14 2H5* U 2 2H5* U 2 -2.070 -14.191 0.726 15 H4* U 2 H4* U 2 -0.230 -12.738 -0.006 16 H3* U 2 H3* U 2 -2.677 -11.649 0.917 17 H2* U 2 H2* U 2 -2.980 -10.639 -1.179 18 2HO* U 2 2HO* U 2 -2.298 -8.476 -1.094 19 H1* U 2 H1* U 2 0.058 -10.420 -1.130 20 H3 U 2 H3 U 2 1.100 -8.905 -5.231 21 H5 U 2 H5 U 2 -3.140 -8.562 -4.996 22 H6 U 2 H6 U 2 -3.039 -9.703 -2.996 23 1H5* G 3 1H5* G 3 1.856 -11.248 2.817 24 2H5* G 3 2H5* G 3 2.232 -10.105 4.109 25 H4* G 3 H4* G 3 3.478 -9.486 2.196 26 H3* G 3 H3* G 3 1.154 -7.491 2.555 27 H2* G 3 H2* G 3 1.388 -6.753 0.907 28 2HO* G 3 2HO* G 3 2.923 -6.060 -0.054 29 H1* G 3 H1* G 3 3.584 -8.418 -0.253 30 H8 G 3 H8 G 3 0.118 -8.192 -0.244 31 H1 G 3 H1 G 3 2.700 -5.573 -5.334 32 1H2 G 3 1H2 G 3 4.729 -5.411 -5.189 33 2H2 G 3 2H2 G 3 5.648 -5.952 -3.771 34 1H5* U 4 1H5* U 4 7.045 -5.975 1.946 35 2H5* U 4 2H5* U 4 6.723 -5.634 3.650 36 H4* U 4 H4* U 4 6.485 -3.658 2.081 37 H3* U 4 H3* U 4 4.299 -4.495 3.917 38 H2* U 4 H2* U 4 2.847 -4.334 2.635 39 2HO* U 4 2HO* U 4 1.912 -2.392 2.016 40 H1* U 4 H1* U 4 4.437 -2.645 0.643 41 H3 U 4 H3 U 4 2.074 -3.238 -3.087 42 H5 U 4 H5 U 4 -0.242 -5.118 -0.015 43 H6 U 4 H6 U 4 1.575 -4.822 1.433 44 1H5* G 5 1H5* G 5 6.389 -1.388 1.934 45 2H5* G 5 2H5* G 5 6.620 0.297 2.427 46 H4* G 5 H4* G 5 6.676 -0.181 0.031 47 H3* G 5 H3* G 5 4.397 1.507 0.881 48 H2* G 5 H2* G 5 3.333 1.803 -0.735 49 2HO* G 5 2HO* G 5 4.009 1.217 -2.781 50 H1* G 5 H1* G 5 4.622 -0.349 -2.306 51 H8 G 5 H8 G 5 3.109 -0.780 0.477 52 H1 G 5 H1 G 5 -1.096 -0.232 -4.245 53 1H2 G 5 1H2 G 5 0.107 0.540 -5.958 54 2H2 G 5 2H2 G 5 1.812 0.892 -5.802 55 1HM5 5MU 6 1HM5 5MU 6 6.579 0.017 -2.015 56 2HM5 5MU 6 2HM5 5MU 6 7.937 0.646 -1.070 57 3HM5 5MU 6 3HM5 5MU 6 8.210 -0.627 -2.322 58 H6 5MU 6 H6 5MU 6 6.322 2.340 -1.845 59 H1* 5MU 6 H1* 5MU 6 5.533 5.000 -3.911 60 H2* 5MU 6 H2* 5MU 6 4.889 3.198 -2.282 61 H3* 5MU 6 H3* 5MU 6 5.192 3.873 -0.659 62 H4* 5MU 6 H4* 5MU 6 5.486 6.808 -0.942 63 1H5* 5MU 6 1H5* 5MU 6 7.602 6.305 0.178 64 2H5* 5MU 6 2H5* 5MU 6 6.314 5.481 1.074 65 2HO* 5MU 6 2HO* 5MU 6 4.085 2.987 -3.524 66 H3 5MU 6 H3 5MU 6 9.274 2.650 -5.627 67 1H5* U 7 1H5* U 7 4.074 9.284 -0.402 68 2H5* U 7 2H5* U 7 2.421 8.717 -0.145 69 H4* U 7 H4* U 7 2.569 10.679 -1.395 70 H3* U 7 H3* U 7 0.948 8.633 -2.165 71 H2* U 7 H2* U 7 2.793 7.875 -3.444 72 2HO* U 7 2HO* U 7 2.508 7.661 -5.353 73 H1* U 7 H1* U 7 2.961 10.557 -4.922 74 H3 U 7 H3 U 7 6.762 8.865 -7.016 75 H5 U 7 H5 U 7 6.778 7.048 -3.208 76 H6 U 7 H6 U 7 4.536 8.375 -2.791 77 1H5* C 8 1H5* C 8 -2.725 10.221 -2.519 78 2H5* C 8 2H5* C 8 -1.537 9.196 -1.787 79 H4* C 8 H4* C 8 -3.724 7.931 -3.433 80 H3* C 8 H3* C 8 -4.272 9.698 -1.399 81 H2* C 8 H2* C 8 -3.045 9.104 -0.235 82 2HO* C 8 2HO* C 8 -3.705 9.422 1.207 83 H1* C 8 H1* C 8 -3.575 6.119 -0.176 84 1H4 C 8 1H4 C 8 1.880 6.185 3.187 85 2H4 C 8 2H4 C 8 2.102 7.894 2.877 86 H5 C 8 H5 C 8 0.558 9.210 1.414 87 H6 C 8 H6 C 8 -1.379 9.097 0.063 88 1H5* G 9 1H5* G 9 -5.347 4.766 -4.208 89 2H5* G 9 2H5* G 9 -5.089 6.508 -4.281 90 H4* G 9 H4* G 9 -7.835 5.232 -3.888 91 H3* G 9 H3* G 9 -6.592 4.978 -6.213 92 H2* G 9 H2* G 9 -6.124 7.344 -6.311 93 2HO* G 9 2HO* G 9 -8.630 7.187 -7.673 94 H1* G 9 H1* G 9 -9.061 7.732 -5.498 95 H8 G 9 H8 G 9 -5.897 8.531 -3.838 96 H1 G 9 H1 G 9 -8.317 13.829 -6.496 97 1H2 G 9 1H2 G 9 -10.091 13.258 -7.739 98 2H2 G 9 2H2 G 9 -10.633 11.601 -7.886 99 1H5* A 10 1H5* A 10 -10.789 2.728 -8.880 100 2H5* A 10 2H5* A 10 -11.716 2.128 -7.494 101 H4* A 10 H4* A 10 -10.034 0.400 -8.102 102 H3* A 10 H3* A 10 -10.173 1.496 -5.481 103 H2* A 10 H2* A 10 -8.163 2.445 -5.569 104 2HO* A 10 2HO* A 10 -7.653 -0.325 -5.386 105 H1* A 10 H1* A 10 -7.184 0.230 -7.434 106 H8 A 10 H8 A 10 -5.749 2.123 -5.205 107 1H6 A 10 1H6 A 10 -1.996 5.050 -9.168 108 2H6 A 10 2H6 A 10 -2.268 4.651 -7.487 109 H2 A 10 H2 A 10 -5.358 3.211 -11.490 110 1H5* U 11 1H5* U 11 -11.194 -4.671 -4.817 111 2H5* U 11 2H5* U 11 -11.650 -3.403 -3.673 112 H4* U 11 H4* U 11 -9.359 -3.357 -2.767 113 H3* U 11 H3* U 11 -8.702 -5.352 -4.935 114 H2* U 11 H2* U 11 -8.542 -6.968 -3.640 115 2HO* U 11 2HO* U 11 -6.619 -6.908 -2.220 116 H1* U 11 H1* U 11 -8.354 -4.999 -1.386 117 H3 U 11 H3 U 11 -10.536 -7.842 1.805 118 H5 U 11 H5 U 11 -7.988 -10.117 -0.683 119 H6 U 11 H6 U 11 -7.803 -8.249 -2.120 120 1H5* CH 12 1H5* CH 12 -8.291 -1.382 -7.059 121 2H5* CH 12 2H5* CH 12 -9.222 -2.623 -7.881 122 H4* CH 12 H4* CH 12 -7.221 -1.570 -9.115 123 H3* CH 12 H3* CH 12 -8.146 -4.042 -9.646 124 H2* CH 12 H2* CH 12 -7.102 -5.001 -7.757 125 2HO* CH 12 2HO* CH 12 -5.472 -6.391 -8.566 126 H1* CH 12 H1* CH 12 -4.539 -3.570 -8.733 127 HN3 CH 12 HN3 CH 12 -1.589 -4.424 -5.482 128 1H4 CH 12 1H4 CH 12 -1.497 -5.653 -3.563 129 2H4 CH 12 2H4 CH 12 -2.916 -6.451 -2.921 130 H5 CH 12 H5 CH 12 -5.125 -6.316 -4.057 131 H6 CH 12 H6 CH 12 -6.290 -5.371 -5.964 132 1H5* C 13 1H5* C 13 -5.329 -1.425 -10.198 133 2H5* C 13 2H5* C 13 -6.197 0.011 -10.765 134 H4* C 13 H4* C 13 -4.300 0.724 -11.891 135 H3* C 13 H3* C 13 -3.251 -1.818 -11.863 136 H2* C 13 H2* C 13 -2.771 -1.739 -9.832 137 2HO* C 13 2HO* C 13 -0.969 -2.096 -9.587 138 H1* C 13 H1* C 13 -1.461 1.021 -9.807 139 1H4 C 13 1H4 C 13 -2.595 -1.026 -3.669 140 2H4 C 13 2H4 C 13 -4.191 -1.515 -4.187 141 H5 C 13 H5 C 13 -4.967 -1.437 -6.513 142 H6 C 13 H6 C 13 -4.324 -0.653 -8.795 143 1H5* A 14 1H5* A 14 1.296 0.441 -13.412 144 2H5* A 14 2H5* A 14 0.750 -0.758 -12.227 145 H4* A 14 H4* A 14 2.435 1.698 -11.703 146 H3* A 14 H3* A 14 3.161 -0.972 -12.383 147 H2* A 14 H2* A 14 2.644 -1.775 -10.570 148 2HO* A 14 2HO* A 14 4.088 -2.003 -9.159 149 H1* A 14 H1* A 14 3.650 0.509 -8.779 150 H8 A 14 H8 A 14 0.759 -1.604 -9.618 151 1H6 A 14 1H6 A 14 0.643 -3.768 -3.976 152 2H6 A 14 2H6 A 14 -0.087 -3.667 -5.551 153 H2 A 14 H2 A 14 4.296 -0.974 -4.382 154 1H5* C 15 1H5* C 15 7.610 -0.018 -10.641 155 2H5* C 15 2H5* C 15 8.403 -1.196 -11.704 156 H4* C 15 H4* C 15 8.820 -1.785 -9.383 157 H3* C 15 H3* C 15 6.881 -3.770 -10.727 158 H2* C 15 H2* C 15 6.969 -4.907 -8.900 159 2HO* C 15 2HO* C 15 8.443 -5.393 -8.383 160 H1* C 15 H1* C 15 7.347 -2.860 -6.957 161 1H4 C 15 1H4 C 15 1.377 -5.391 -6.443 162 2H4 C 15 2H4 C 15 1.452 -5.325 -8.179 163 H5 C 15 H5 C 15 2.914 -4.585 -9.469 164 H6 C 15 H6 C 15 5.236 -3.592 -9.721 165 1H5* A 16 1H5* A 16 10.631 -5.553 -8.725 166 2H5* A 16 2H5* A 16 11.487 -7.018 -9.216 167 H4* A 16 H4* A 16 9.954 -7.609 -7.491 168 H3* A 16 H3* A 16 9.136 -8.587 -10.238 169 H2* A 16 H2* A 16 7.193 -8.702 -9.727 170 2HO* A 16 2HO* A 16 6.416 -9.794 -7.988 171 H1* A 16 H1* A 16 7.447 -7.981 -6.741 172 H8 A 16 H8 A 16 6.069 -6.688 -9.745 173 1H6 A 16 1H6 A 16 0.609 -7.974 -7.006 174 2H6 A 16 2H6 A 16 1.338 -7.256 -8.425 175 H2 A 16 H2 A 16 3.979 -9.406 -4.397 176 1H5* G 17 1H5* G 17 9.610 -12.276 -7.260 177 2H5* G 17 2H5* G 17 9.757 -13.796 -8.162 178 H4* G 17 H4* G 17 7.802 -13.614 -6.469 179 H3* G 17 H3* G 17 7.215 -14.168 -9.329 180 H2* G 17 H2* G 17 5.505 -13.323 -9.246 181 2HO* G 17 2HO* G 17 3.584 -13.762 -8.343 182 H1* G 17 H1* G 17 5.423 -12.959 -6.197 183 H8 G 17 H8 G 17 6.037 -11.119 -9.122 184 H1 G 17 H1 G 17 -0.065 -11.084 -7.359 185 1H2 G 17 1H2 G 17 -0.260 -12.508 -5.636 186 2H2 G 17 2H2 G 17 1.152 -13.275 -4.953 187 H3T G 17 H3T G 17 6.559 -16.232 -8.379
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