NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
4489 | 1f7i | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H5* G 1 H5' G 1 17.725 28.041 0.902 2 2H5* G 1 H5'' G 1 16.736 26.709 0.274 3 H4* G 1 H4' G 1 17.485 26.587 2.735 4 H3* G 1 H3' G 1 14.595 26.209 1.835 5 H2* G 1 H2' G 1 13.909 26.053 4.108 6 2HO* G 1 2HO' G 1 16.085 24.666 4.299 7 H1* G 1 H1' G 1 15.807 27.790 5.244 8 H8 G 1 H8 G 1 12.835 27.646 2.770 9 H1 G 1 H1 G 1 12.848 32.669 6.768 10 1H2 G 1 H21 G 1 14.778 32.753 7.869 11 2H2 G 1 H22 G 1 15.958 31.467 7.761 12 H5T G 1 H5T G 1 15.352 28.822 1.410 13 1H5* G 2 H5' G 2 17.240 22.565 3.979 14 2H5* G 2 H5'' G 2 16.164 21.195 4.320 15 H4* G 2 H4' G 2 17.678 22.147 6.233 16 H3* G 2 H3' G 2 14.731 21.411 6.492 17 H2* G 2 H2' G 2 14.720 22.251 8.745 18 2HO* G 2 2HO' G 2 17.552 22.542 8.588 19 H1* G 2 H1' G 2 16.232 24.517 8.326 20 H8 G 2 H8 G 2 14.105 24.084 5.257 21 H1 G 2 H1 G 2 10.865 26.480 10.254 22 1H2 G 2 H21 G 2 12.118 26.382 12.086 23 2H2 G 2 H22 G 2 13.655 25.547 12.107 24 1H5* A 3 H5' A 3 16.635 20.010 9.914 25 2H5* A 3 H5'' A 3 16.049 18.427 10.463 26 H4* A 3 H4' A 3 15.737 20.282 12.128 27 H3* A 3 H3' A 3 13.281 18.797 11.068 28 H2* A 3 H2' A 3 11.923 20.183 12.482 29 2HO* A 3 2HO' A 3 13.005 21.496 14.125 30 H1* A 3 H1' A 3 13.395 22.549 12.183 31 H8 A 3 H8 A 3 12.882 20.811 8.836 32 1H6 A 3 H61 A 3 7.435 23.760 8.601 33 2H6 A 3 H62 A 3 8.558 22.750 7.719 34 H2 A 3 H2 A 3 9.142 24.341 12.687 35 1H5* A 4 H5' A 4 12.771 19.660 15.024 36 2H5* A 4 H5'' A 4 12.563 18.171 15.967 37 H4* A 4 H4' A 4 10.837 19.692 16.642 38 H3* A 4 H3' A 4 9.778 17.515 14.768 39 H2* A 4 H2' A 4 7.600 18.506 14.991 40 2HO* A 4 2HO' A 4 7.070 19.783 16.719 41 H1* A 4 H1' A 4 8.439 21.180 15.043 42 H8 A 4 H8 A 4 10.018 18.834 12.404 43 1H6 A 4 H61 A 4 5.453 20.784 8.693 44 2H6 A 4 H62 A 4 6.987 19.946 8.754 45 H2 A 4 H2 A 4 4.752 22.494 12.760 46 1H5* G 5 H5' G 5 7.326 18.407 18.355 47 2H5* G 5 H5'' G 5 6.468 16.943 18.877 48 H4* G 5 H4' G 5 5.092 19.086 18.311 49 H3* G 5 H3' G 5 4.419 16.283 17.289 50 H2* G 5 H2' G 5 2.574 17.225 16.089 51 2HO* G 5 2HO' G 5 2.752 19.072 18.156 52 H1* G 5 H1' G 5 3.773 19.696 15.444 53 H8 G 5 H8 G 5 6.065 16.766 14.676 54 H1 G 5 H1 G 5 1.657 17.886 10.144 55 1H2 G 5 H21 G 5 0.122 19.299 10.915 56 2H2 G 5 H22 G 5 0.305 20.106 12.456 57 1H5* U 6 H5' U 6 0.737 17.462 17.526 58 2H5* U 6 H5'' U 6 -0.110 16.378 18.648 59 H4* U 6 H4' U 6 -1.226 16.192 16.546 60 H3* U 6 H3' U 6 0.657 13.825 17.011 61 H2* U 6 H2' U 6 0.053 13.000 14.862 62 2HO* U 6 2HO' U 6 -1.967 13.334 14.022 63 H1* U 6 H1' U 6 -0.631 15.562 13.707 64 H3 U 6 H3 U 6 2.311 14.055 10.589 65 H5 U 6 H5 U 6 4.626 14.252 14.112 66 H6 U 6 H6 U 6 2.601 14.831 15.323 67 1H5* U 7 H5' U 7 0.244 10.724 19.873 68 2H5* U 7 H5'' U 7 0.822 12.403 19.860 69 H4* U 7 H4' U 7 0.300 11.365 17.162 70 H3* U 7 H3' U 7 2.418 9.964 18.900 71 H2* U 7 H2' U 7 3.821 9.956 16.945 72 2HO* U 7 2HO' U 7 2.466 9.260 15.375 73 H1* U 7 H1' U 7 3.071 12.490 16.008 74 H3 U 7 H3 U 7 5.431 12.440 20.768 75 H5 U 7 H5 U 7 7.461 13.374 17.189 76 H6 U 7 H6 U 7 5.421 12.833 15.980 77 1H5* C 8 H5' C 8 -2.669 11.201 16.480 78 2H5* C 8 H5'' C 8 -2.935 9.521 16.982 79 H4* C 8 H4' C 8 -3.611 9.855 14.653 80 H3* C 8 H3' C 8 -1.080 8.151 14.970 81 H2* C 8 H2' C 8 -1.198 7.836 12.585 82 2HO* C 8 2HO' C 8 -3.487 9.037 11.911 83 H1* C 8 H1' C 8 -2.173 10.428 11.999 84 1H4 C 8 H41 C 8 3.936 10.409 10.198 85 2H4 C 8 H42 C 8 4.463 10.692 11.842 86 H5 C 8 H5 C 8 2.923 10.553 13.754 87 H6 C 8 H6 C 8 0.592 10.300 14.418 88 1H5* G 9 H5' G 9 -4.021 5.982 12.143 89 2H5* G 9 H5'' G 9 -4.122 4.436 13.010 90 H4* G 9 H4' G 9 -3.741 3.908 10.714 91 H3* G 9 H3' G 9 -1.154 3.676 12.338 92 H2* G 9 H2' G 9 -0.081 2.948 10.300 93 2HO* G 9 2HO' G 9 -2.748 2.711 9.300 94 H1* G 9 H1' G 9 -1.332 4.769 8.617 95 H8 G 9 H8 G 9 -0.119 5.842 12.161 96 H1 G 9 H1 G 9 3.946 7.023 7.337 97 1H2 G 9 H21 G 9 3.123 6.218 5.436 98 2H2 G 9 H22 G 9 1.645 5.284 5.390 99 1H5* G 10 H5' G 10 -1.275 -0.648 10.551 100 2H5* G 10 H5'' G 10 -0.050 -1.339 11.634 101 H4* G 10 H4' G 10 0.447 -0.935 9.040 102 H3* G 10 H3' G 10 2.407 -0.448 11.347 103 H2* G 10 H2' G 10 4.017 0.189 9.650 104 2HO* G 10 2HO' G 10 2.764 -1.592 8.229 105 H1* G 10 H1' G 10 2.276 1.713 8.148 106 H8 G 10 H8 G 10 1.494 2.160 11.844 107 H1 G 10 H1 G 10 6.442 5.685 9.779 108 1H2 G 10 H21 G 10 7.084 4.989 7.772 109 2H2 G 10 H22 G 10 6.153 3.818 6.862 110 1H5* U 11 H5' U 11 4.939 -3.589 8.859 111 2H5* U 11 H5'' U 11 5.944 -4.135 10.217 112 H4* U 11 H4' U 11 7.041 -2.874 8.178 113 H3* U 11 H3' U 11 7.694 -2.304 11.109 114 H2* U 11 H2' U 11 9.329 -0.717 10.243 115 2HO* U 11 2HO' U 11 9.986 -2.204 8.521 116 H1* U 11 H1' U 11 7.686 0.357 8.293 117 H3 U 11 H3 U 11 8.140 3.494 11.618 118 H5 U 11 H5 U 11 5.116 0.882 12.973 119 H6 U 11 H6 U 11 5.641 -0.576 11.103 120 1H5* C 12 H5' C 12 11.086 -3.501 9.462 121 2H5* C 12 H5'' C 12 12.096 -4.827 10.078 122 H4* C 12 H4' C 12 13.483 -2.920 10.201 123 H3* C 12 H3' C 12 12.182 -3.414 12.923 124 H2* C 12 H2' C 12 13.353 -1.485 13.744 125 2HO* C 12 2HO' C 12 14.896 -1.556 11.340 126 H1* C 12 H1' C 12 13.164 0.043 11.384 127 1H4 C 12 H41 C 12 8.826 2.459 15.351 128 2H4 C 12 H42 C 12 7.735 1.118 15.069 129 H5 C 12 H5 C 12 8.298 -0.729 13.523 130 H6 C 12 H6 C 12 10.076 -1.714 12.167 131 1H5* U 13 H5' U 13 15.762 -2.753 14.770 132 2H5* U 13 H5'' U 13 15.500 -3.661 16.273 133 H4* U 13 H4' U 13 15.105 -0.951 16.012 134 H3* U 13 H3' U 13 13.755 -2.925 17.928 135 H2* U 13 H2' U 13 12.368 -1.110 18.668 136 2HO* U 13 2HO' U 13 13.242 0.794 18.868 137 H1* U 13 H1' U 13 12.109 0.185 16.182 138 H3 U 13 H3 U 13 8.128 -1.461 18.085 139 H5 U 13 H5 U 13 9.453 -4.200 15.162 140 H6 U 13 H6 U 13 11.566 -2.997 15.105 141 1H5* U 14 H5' U 14 14.107 -2.749 21.777 142 2H5* U 14 H5'' U 14 14.222 -1.509 20.514 143 H4* U 14 H4' U 14 16.153 -1.983 22.809 144 H3* U 14 H3' U 14 13.851 -0.396 22.886 145 H2* U 14 H2' U 14 14.502 1.207 21.223 146 2HO* U 14 2HO' U 14 16.037 2.043 23.481 147 H1* U 14 H1' U 14 17.405 1.093 22.116 148 H3 U 14 H3 U 14 18.598 3.507 18.460 149 H5 U 14 H5 U 14 15.400 1.141 17.037 150 H6 U 14 H6 U 14 15.208 0.204 19.255 151 1H5* C 15 H5' C 15 13.712 2.747 23.345 152 2H5* C 15 H5'' C 15 13.297 3.101 25.031 153 H4* C 15 H4' C 15 11.545 3.717 23.334 154 H3* C 15 H3' C 15 11.001 2.755 25.886 155 H2* C 15 H2' C 15 10.893 0.399 25.098 156 2HO* C 15 2HO' C 15 8.996 0.850 26.269 157 H1* C 15 H1' C 15 9.156 1.503 22.844 158 1H4 C 15 H41 C 15 9.428 -4.825 21.798 159 2H4 C 15 H42 C 15 10.934 -4.569 20.946 160 H5 C 15 H5 C 15 12.026 -2.363 20.857 161 H6 C 15 H6 C 15 11.923 -0.060 21.607 162 1H5* G 16 H5' G 16 9.224 7.085 22.837 163 2H5* G 16 H5'' G 16 9.490 6.326 21.254 164 H4* G 16 H4' G 16 11.470 7.567 23.143 165 H3* G 16 H3' G 16 11.163 7.474 20.088 166 H2* G 16 H2' G 16 13.516 8.060 20.011 167 2HO* G 16 2HO' G 16 13.534 8.257 22.847 168 H1* G 16 H1' G 16 14.288 6.263 21.957 169 H8 G 16 H8 G 16 15.134 6.420 19.065 170 H1 G 16 H1 G 16 10.984 1.572 18.440 171 1H2 G 16 H21 G 16 9.669 1.456 20.213 172 2H2 G 16 H22 G 16 9.683 2.688 21.458 173 1H5* G 17 H5' G 17 12.815 10.413 20.550 174 2H5* G 17 H5'' G 17 12.870 12.001 19.765 175 H4* G 17 H4' G 17 14.425 10.734 18.555 176 H3* G 17 H3' G 17 11.761 10.550 17.044 177 H2* G 17 H2' G 17 12.997 9.284 15.379 178 2HO* G 17 2HO' G 17 15.178 10.476 16.707 179 H1* G 17 H1' G 17 14.379 7.717 17.194 180 H8 G 17 H8 G 17 10.715 8.677 17.984 181 H1 G 17 H1 G 17 11.474 3.097 14.917 182 1H2 G 17 H21 G 17 13.611 2.791 14.421 183 2H2 G 17 H22 G 17 14.813 4.034 14.691 184 1H5* A 18 H5' A 18 14.825 11.754 13.920 185 2H5* A 18 H5'' A 18 13.792 12.259 12.568 186 H4* A 18 H4' A 18 15.221 9.997 12.479 187 H3* A 18 H3' A 18 12.362 10.343 11.415 188 H2* A 18 H2' A 18 12.564 8.053 10.650 189 2HO* A 18 2HO' A 18 15.040 8.718 10.264 190 H1* A 18 H1' A 18 13.869 7.113 12.928 191 H8 A 18 H8 A 18 11.112 9.444 14.050 192 1H6 A 18 H61 A 18 7.237 4.673 13.323 193 2H6 A 18 H62 A 18 7.406 6.308 13.919 194 H2 A 18 H2 A 18 11.155 3.540 11.503 195 1H5* C 19 H5' C 19 14.315 8.482 8.189 196 2H5* C 19 H5'' C 19 13.945 9.408 6.721 197 H4* C 19 H4' C 19 13.291 7.114 6.361 198 H3* C 19 H3' C 19 10.883 8.939 6.835 199 H2* C 19 H2' C 19 9.519 6.979 6.427 200 2HO* C 19 2HO' C 19 10.385 5.980 4.712 201 H1* C 19 H1' C 19 11.096 5.193 7.838 202 1H4 C 19 H41 C 19 6.552 7.009 11.931 203 2H4 C 19 H42 C 19 7.373 8.522 12.248 204 H5 C 19 H5 C 19 9.301 9.274 10.900 205 H6 C 19 H6 C 19 10.887 8.615 9.168 206 1H5* C 20 H5' C 20 10.547 8.154 2.111 207 2H5* C 20 H5'' C 20 10.075 9.782 1.582 208 H4* C 20 H4' C 20 8.457 7.997 0.907 209 H3* C 20 H3' C 20 7.512 10.235 2.762 210 H2* C 20 H2' C 20 5.325 9.216 2.781 211 2HO* C 20 2HO' C 20 6.289 8.142 0.405 212 H1* C 20 H1' C 20 6.167 6.601 3.040 213 1H4 C 20 H41 C 20 5.149 8.799 8.938 214 2H4 C 20 H42 C 20 6.810 9.339 9.044 215 H5 C 20 H5 C 20 8.392 9.089 7.176 216 H6 C 20 H6 C 20 8.618 8.437 4.838 217 1H5* G 21 H5' G 21 4.264 10.682 -0.533 218 2H5* G 21 H5'' G 21 3.913 12.398 -0.246 219 H4* G 21 H4' G 21 2.047 10.667 0.229 220 H3* G 21 H3' G 21 2.860 12.771 2.300 221 H2* G 21 H2' G 21 0.997 11.908 3.611 222 2HO* G 21 2HO' G 21 -0.551 11.662 2.015 223 H1* G 21 H1' G 21 1.550 9.245 3.153 224 H8 G 21 H8 G 21 4.726 11.353 3.540 225 H1 G 21 H1 G 21 2.071 9.528 9.093 226 1H2 G 21 H21 G 21 0.061 8.656 8.721 227 2H2 G 21 H22 G 21 -0.527 8.353 7.101 228 1H5* G 22 H5' G 22 -1.081 13.664 0.685 229 2H5* G 22 H5'' G 22 -1.352 15.304 0.057 230 H4* G 22 H4' G 22 -3.138 14.918 1.557 231 H3* G 22 H3' G 22 -0.939 16.553 2.912 232 H2* G 22 H2' G 22 -2.266 16.551 4.927 233 2HO* G 22 2HO' G 22 -4.322 15.747 3.132 234 H1* G 22 H1' G 22 -3.072 13.915 4.811 235 H8 G 22 H8 G 22 0.535 14.165 3.605 236 H1 G 22 H1 G 22 -0.111 14.148 9.997 237 1H2 G 22 H21 G 22 -2.249 14.356 10.546 238 2H2 G 22 H22 G 22 -3.507 14.503 9.339 239 1H5* C 23 H5' C 23 -4.283 19.745 3.475 240 2H5* C 23 H5'' C 23 -3.207 21.155 3.492 241 H4* C 23 H4' C 23 -4.511 20.462 5.673 242 H3* C 23 H3' C 23 -1.554 21.260 5.588 243 H2* C 23 H2' C 23 -1.517 20.936 7.976 244 2HO* C 23 2HO' C 23 -3.628 22.081 8.141 245 H1* C 23 H1' C 23 -3.187 18.698 8.034 246 1H4 C 23 H41 C 23 2.830 16.610 8.503 247 2H4 C 23 H42 C 23 2.922 16.460 6.762 248 H5 C 23 H5 C 23 1.209 17.420 5.271 249 H6 C 23 H6 C 23 -0.988 18.482 5.198 250 1H5* U 24 H5' U 24 -3.466 24.828 7.788 251 2H5* U 24 H5'' U 24 -2.409 26.217 7.462 252 H4* U 24 H4' U 24 -2.556 25.312 9.891 253 H3* U 24 H3' U 24 0.087 25.860 8.452 254 H2* U 24 H2' U 24 1.234 25.116 10.421 255 2HO* U 24 2HO' U 24 -0.182 24.779 12.383 256 H1* U 24 H1' U 24 -0.586 23.098 11.156 257 H3 U 24 H3 U 24 3.604 21.372 10.250 258 H5 U 24 H5 U 24 1.555 21.490 6.563 259 H6 U 24 H6 U 24 -0.188 22.783 7.657 260 1H5* U 25 H5' U 25 -0.139 27.991 12.725 261 2H5* U 25 H5'' U 25 0.862 29.429 12.439 262 H4* U 25 H4' U 25 1.430 27.885 14.457 263 H3* U 25 H3' U 25 3.485 28.923 12.448 264 H2* U 25 H2' U 25 5.183 27.685 13.630 265 2HO* U 25 2HO' U 25 3.354 26.916 15.642 266 H1* U 25 H1' U 25 3.717 25.385 14.062 267 H3 U 25 H3 U 25 6.824 24.374 10.844 268 H5 U 25 H5 U 25 3.713 26.333 8.773 269 H6 U 25 H6 U 25 2.714 26.856 10.926 270 1H5* C 26 H5' C 26 5.373 29.625 16.265 271 2H5* C 26 H5'' C 26 5.931 31.310 16.262 272 H4* C 26 H4' C 26 7.726 29.622 16.756 273 H3* C 26 H3' C 26 8.020 31.421 14.298 274 H2* C 26 H2' C 26 10.127 30.355 13.873 275 2HO* C 26 2HO' C 26 11.356 29.755 15.501 276 H1* C 26 H1' C 26 9.387 27.772 14.731 277 1H4 C 26 H41 C 26 9.373 27.744 8.350 278 2H4 C 26 H42 C 26 7.703 28.264 8.337 279 H5 C 26 H5 C 26 6.530 28.976 10.382 280 H6 C 26 H6 C 26 6.724 29.213 12.802 281 1H5* C 27 H5' C 27 11.843 31.566 15.136 282 2H5* C 27 H5'' C 27 12.001 33.028 16.132 283 H4* C 27 H4' C 27 13.779 33.319 14.673 284 H3* C 27 H3' C 27 11.380 34.482 13.177 285 H2* C 27 H2' C 27 12.897 35.040 11.414 286 2HO* C 27 2HO' C 27 14.768 35.769 12.091 287 H1* C 27 H1' C 27 14.382 32.670 11.594 288 1H4 C 27 H41 C 27 10.292 31.961 6.758 289 2H4 C 27 H42 C 27 9.083 31.322 7.850 290 H5 C 27 H5 C 27 9.482 31.122 10.276 291 H6 C 27 H6 C 27 11.015 31.690 12.087 292 H3T C 27 H3T C 27 12.336 35.468 15.140 293 1HN1 NCO 28 1HN1 NCO 28 4.629 12.702 8.158 294 2HN1 NCO 28 2HN1 NCO 28 4.656 13.861 9.300 295 3HN1 NCO 28 3HN1 NCO 28 4.216 14.229 7.777 296 1HN2 NCO 28 1HN2 NCO 28 8.850 14.288 6.445 297 2HN2 NCO 28 2HN2 NCO 28 8.879 15.444 7.589 298 3HN2 NCO 28 3HN2 NCO 28 9.291 13.915 7.966 299 1HN3 NCO 28 1HN3 NCO 28 8.118 13.493 9.941 300 2HN3 NCO 28 2HN3 NCO 28 6.613 12.909 10.130 301 3HN3 NCO 28 3HN3 NCO 28 7.683 12.113 9.199 302 1HN4 NCO 28 1HN4 NCO 28 6.301 12.515 5.913 303 2HN4 NCO 28 2HN4 NCO 28 7.790 12.206 6.491 304 3HN4 NCO 28 3HN4 NCO 28 6.482 11.618 7.259 305 1HN5 NCO 28 1HN5 NCO 28 5.389 14.655 5.804 306 2HN5 NCO 28 2HN5 NCO 28 5.823 16.034 6.547 307 3HN5 NCO 28 3HN5 NCO 28 6.895 15.240 5.615 308 1HN6 NCO 28 1HN6 NCO 28 7.026 16.529 8.487 309 2HN6 NCO 28 2HN6 NCO 28 5.716 15.942 9.251 310 3HN6 NCO 28 3HN6 NCO 28 7.203 15.633 9.834 Start of MODEL 2 1 1H5* G 1 H5' G 1 12.143 21.263 -0.797 2 2H5* G 1 H5'' G 1 12.294 19.561 -0.311 3 H4* G 1 H4' G 1 14.367 20.594 0.242 4 H3* G 1 H3' G 1 12.594 20.326 2.726 5 H2* G 1 H2' G 1 14.444 21.278 3.986 6 2HO* G 1 2HO' G 1 16.474 21.388 3.157 7 H1* G 1 H1' G 1 14.943 23.327 2.242 8 H8 G 1 H8 G 1 11.230 22.334 2.351 9 H1 G 1 H1 G 1 12.950 26.744 6.685 10 1H2 G 1 H21 G 1 15.153 26.969 6.715 11 2H2 G 1 H22 G 1 16.194 26.076 5.628 12 H5T G 1 H5T G 1 10.481 19.991 0.660 13 1H5* G 2 H5' G 2 16.128 19.705 4.360 14 2H5* G 2 H5'' G 2 16.057 18.211 5.314 15 H4* G 2 H4' G 2 16.659 20.126 6.719 16 H3* G 2 H3' G 2 13.847 19.028 7.272 17 H2* G 2 H2' G 2 13.817 20.577 9.129 18 2HO* G 2 2HO' G 2 15.795 21.635 9.751 19 H1* G 2 H1' G 2 15.140 22.654 7.768 20 H8 G 2 H8 G 2 12.648 21.767 5.261 21 H1 G 2 H1 G 2 9.846 24.217 10.483 22 1H2 G 2 H21 G 2 11.269 24.182 12.193 23 2H2 G 2 H22 G 2 12.949 23.741 11.984 24 1H5* A 3 H5' A 3 15.784 17.741 11.257 25 2H5* A 3 H5'' A 3 14.581 16.545 11.781 26 H4* A 3 H4' A 3 14.834 18.906 13.008 27 H3* A 3 H3' A 3 12.195 17.472 12.392 28 H2* A 3 H2' A 3 11.093 19.317 13.472 29 2HO* A 3 2HO' A 3 13.258 19.236 14.986 30 H1* A 3 H1' A 3 12.845 21.321 12.545 31 H8 A 3 H8 A 3 11.960 19.238 9.563 32 1H6 A 3 H61 A 3 6.559 22.276 9.389 33 2H6 A 3 H62 A 3 7.646 21.233 8.500 34 H2 A 3 H2 A 3 8.569 23.266 13.253 35 1H5* A 4 H5' A 4 11.597 19.212 15.964 36 2H5* A 4 H5'' A 4 11.528 17.925 17.186 37 H4* A 4 H4' A 4 9.669 19.219 17.737 38 H3* A 4 H3' A 4 8.690 17.087 15.767 39 H2* A 4 H2' A 4 6.502 18.067 15.953 40 2HO* A 4 2HO' A 4 6.232 19.739 17.680 41 H1* A 4 H1' A 4 7.350 20.745 16.129 42 H8 A 4 H8 A 4 8.923 18.439 13.442 43 1H6 A 4 H61 A 4 4.529 20.698 9.699 44 2H6 A 4 H62 A 4 5.971 19.711 9.786 45 H2 A 4 H2 A 4 3.769 22.253 13.816 46 1H5* G 5 H5' G 5 6.135 17.866 19.372 47 2H5* G 5 H5'' G 5 5.241 16.386 19.777 48 H4* G 5 H4' G 5 3.890 18.545 19.340 49 H3* G 5 H3' G 5 3.262 15.883 17.972 50 H2* G 5 H2' G 5 1.480 16.975 16.808 51 2HO* G 5 2HO' G 5 1.451 19.408 17.992 52 H1* G 5 H1' G 5 2.715 19.501 16.532 53 H8 G 5 H8 G 5 4.839 16.462 15.522 54 H1 G 5 H1 G 5 1.074 18.811 10.878 55 1H2 G 5 H21 G 5 -0.353 20.287 11.736 56 2H2 G 5 H22 G 5 -0.233 20.824 13.397 57 1H5* U 6 H5' U 6 -0.506 17.273 18.025 58 2H5* U 6 H5'' U 6 -1.360 16.178 19.130 59 H4* U 6 H4' U 6 -2.564 16.058 17.094 60 H3* U 6 H3' U 6 -0.622 13.705 17.304 61 H2* U 6 H2' U 6 -1.346 12.989 15.148 62 2HO* U 6 2HO' U 6 -3.512 12.903 15.377 63 H1* U 6 H1' U 6 -2.000 15.589 14.127 64 H3 U 6 H3 U 6 1.019 14.277 10.998 65 H5 U 6 H5 U 6 3.256 14.260 14.575 66 H6 U 6 H6 U 6 1.205 14.778 15.772 67 1H5* U 7 H5' U 7 -1.718 10.118 19.652 68 2H5* U 7 H5'' U 7 -0.705 11.529 20.026 69 H4* U 7 H4' U 7 -1.769 11.536 17.278 70 H3* U 7 H3' U 7 -0.096 9.171 18.192 71 H2* U 7 H2' U 7 1.479 9.504 16.440 72 2HO* U 7 2HO' U 7 -0.351 9.625 14.908 73 H1* U 7 H1' U 7 1.332 12.294 16.183 74 H3 U 7 H3 U 7 3.387 10.572 20.764 75 H5 U 7 H5 U 7 5.743 11.818 17.495 76 H6 U 7 H6 U 7 3.696 12.052 16.204 77 1H5* C 8 H5' C 8 -2.786 10.463 15.483 78 2H5* C 8 H5'' C 8 -4.540 10.711 15.389 79 H4* C 8 H4' C 8 -4.766 8.955 13.748 80 H3* C 8 H3' C 8 -1.794 8.398 14.262 81 H2* C 8 H2' C 8 -1.657 7.756 11.941 82 2HO* C 8 2HO' C 8 -3.368 6.525 11.503 83 H1* C 8 H1' C 8 -3.349 9.761 10.968 84 1H4 C 8 H41 C 8 2.565 11.909 9.955 85 2H4 C 8 H42 C 8 2.789 12.267 11.652 86 H5 C 8 H5 C 8 1.030 11.842 13.327 87 H6 C 8 H6 C 8 -1.158 10.831 13.694 88 1H5* G 9 H5' G 9 -3.728 4.547 12.128 89 2H5* G 9 H5'' G 9 -2.617 3.323 12.777 90 H4* G 9 H4' G 9 -2.857 3.595 10.186 91 H3* G 9 H3' G 9 -0.161 3.410 11.634 92 H2* G 9 H2' G 9 0.870 3.522 9.452 93 2HO* G 9 2HO' G 9 -0.243 3.049 7.612 94 H1* G 9 H1' G 9 -0.818 5.465 8.407 95 H8 G 9 H8 G 9 0.081 6.238 12.037 96 H1 G 9 H1 G 9 4.524 8.048 7.771 97 1H2 G 9 H21 G 9 4.022 7.232 5.763 98 2H2 G 9 H22 G 9 2.614 6.230 5.496 99 1H5* G 10 H5' G 10 0.299 -0.416 8.876 100 2H5* G 10 H5'' G 10 1.492 -1.234 9.904 101 H4* G 10 H4' G 10 2.175 -0.448 7.499 102 H3* G 10 H3' G 10 3.874 0.028 10.005 103 H2* G 10 H2' G 10 5.512 1.048 8.537 104 2HO* G 10 2HO' G 10 5.387 0.808 6.306 105 H1* G 10 H1' G 10 3.712 2.507 7.044 106 H8 G 10 H8 G 10 2.533 2.428 10.656 107 H1 G 10 H1 G 10 7.158 6.728 9.529 108 1H2 G 10 H21 G 10 8.078 6.353 7.543 109 2H2 G 10 H22 G 10 7.403 5.191 6.422 110 1H5* U 11 H5' U 11 6.883 -2.974 7.861 111 2H5* U 11 H5'' U 11 7.789 -3.400 9.328 112 H4* U 11 H4' U 11 8.911 -1.985 7.365 113 H3* U 11 H3' U 11 9.305 -1.472 10.354 114 H2* U 11 H2' U 11 10.837 0.277 9.651 115 2HO* U 11 2HO' U 11 11.463 -1.379 7.808 116 H1* U 11 H1' U 11 9.308 1.161 7.487 117 H3 U 11 H3 U 11 9.557 4.455 10.703 118 H5 U 11 H5 U 11 6.348 1.962 11.858 119 H6 U 11 H6 U 11 7.050 0.391 10.140 120 1H5* C 12 H5' C 12 12.925 -2.319 8.963 121 2H5* C 12 H5'' C 12 13.883 -3.701 9.538 122 H4* C 12 H4' C 12 15.312 -1.896 9.944 123 H3* C 12 H3' C 12 13.658 -2.348 12.475 124 H2* C 12 H2' C 12 14.850 -0.502 13.470 125 2HO* C 12 2HO' C 12 16.916 -0.481 12.997 126 H1* C 12 H1' C 12 14.876 1.113 11.192 127 1H4 C 12 H41 C 12 10.059 3.106 14.863 128 2H4 C 12 H42 C 12 8.976 1.945 14.123 129 H5 C 12 H5 C 12 9.799 0.139 12.649 130 H6 C 12 H6 C 12 11.754 -0.728 11.466 131 1H5* U 13 H5' U 13 16.983 -2.045 14.965 132 2H5* U 13 H5'' U 13 16.575 -3.324 16.124 133 H4* U 13 H4' U 13 16.399 -0.913 16.958 134 H3* U 13 H3' U 13 14.047 -2.855 17.164 135 H2* U 13 H2' U 13 12.806 -1.091 18.256 136 2HO* U 13 2HO' U 13 14.305 0.986 18.373 137 H1* U 13 H1' U 13 13.502 0.910 16.513 138 H3 U 13 H3 U 13 9.205 -0.323 15.435 139 H5 U 13 H5 U 13 11.671 -3.195 13.573 140 H6 U 13 H6 U 13 13.562 -2.228 14.757 141 1H5* U 14 H5' U 14 16.886 -1.775 21.616 142 2H5* U 14 H5'' U 14 15.645 -2.408 22.705 143 H4* U 14 H4' U 14 16.555 -0.623 23.898 144 H3* U 14 H3' U 14 13.895 -0.183 23.177 145 H2* U 14 H2' U 14 14.298 1.401 21.404 146 2HO* U 14 2HO' U 14 14.349 3.525 22.401 147 H1* U 14 H1' U 14 16.669 2.595 22.878 148 H3 U 14 H3 U 14 17.897 4.854 19.136 149 H5 U 14 H5 U 14 16.197 1.307 17.597 150 H6 U 14 H6 U 14 15.768 0.612 19.869 151 1H5* C 15 H5' C 15 12.845 3.792 24.035 152 2H5* C 15 H5'' C 15 11.779 3.405 25.399 153 H4* C 15 H4' C 15 10.875 4.286 22.981 154 H3* C 15 H3' C 15 9.472 3.459 25.201 155 H2* C 15 H2' C 15 9.684 1.058 24.698 156 2HO* C 15 2HO' C 15 7.412 1.869 24.814 157 H1* C 15 H1' C 15 8.954 1.680 21.811 158 1H4 C 15 H41 C 15 10.437 -4.580 22.360 159 2H4 C 15 H42 C 15 12.101 -4.154 22.028 160 H5 C 15 H5 C 15 12.842 -1.809 21.843 161 H6 C 15 H6 C 15 12.122 0.508 21.883 162 1H5* G 16 H5' G 16 8.943 6.673 20.446 163 2H5* G 16 H5'' G 16 9.436 5.071 21.034 164 H4* G 16 H4' G 16 10.177 7.182 22.915 165 H3* G 16 H3' G 16 11.254 7.395 20.055 166 H2* G 16 H2' G 16 13.400 7.935 21.042 167 2HO* G 16 2HO' G 16 12.761 9.310 22.688 168 H1* G 16 H1' G 16 13.334 5.967 22.966 169 H8 G 16 H8 G 16 15.325 6.308 20.756 170 H1 G 16 H1 G 16 11.804 1.765 17.916 171 1H2 G 16 H21 G 16 9.832 1.590 18.906 172 2H2 G 16 H22 G 16 9.367 2.627 20.238 173 1H5* G 17 H5' G 17 14.593 11.132 21.006 174 2H5* G 17 H5'' G 17 13.371 11.907 19.978 175 H4* G 17 H4' G 17 15.680 10.916 18.991 176 H3* G 17 H3' G 17 12.932 10.905 17.637 177 H2* G 17 H2' G 17 13.968 9.739 15.795 178 2HO* G 17 2HO' G 17 16.411 9.488 16.027 179 H1* G 17 H1' G 17 15.582 8.064 17.324 180 H8 G 17 H8 G 17 11.868 8.917 18.180 181 H1 G 17 H1 G 17 12.832 3.297 15.241 182 1H2 G 17 H21 G 17 14.977 3.050 14.756 183 2H2 G 17 H22 G 17 16.171 4.261 15.169 184 1H5* A 18 H5' A 18 15.991 11.153 14.778 185 2H5* A 18 H5'' A 18 15.729 12.654 13.871 186 H4* A 18 H4' A 18 16.042 10.958 12.241 187 H3* A 18 H3' A 18 13.046 11.502 12.598 188 H2* A 18 H2' A 18 12.680 9.887 10.854 189 2HO* A 18 2HO' A 18 14.744 9.112 9.751 190 H1* A 18 H1' A 18 14.750 8.134 11.602 191 H8 A 18 H8 A 18 12.266 9.592 14.226 192 1H6 A 18 H61 A 18 9.118 4.330 13.344 193 2H6 A 18 H62 A 18 9.289 5.742 14.363 194 H2 A 18 H2 A 18 12.570 4.364 10.503 195 1H5* C 19 H5' C 19 14.506 11.301 8.379 196 2H5* C 19 H5'' C 19 13.445 12.299 7.366 197 H4* C 19 H4' C 19 13.672 9.839 6.713 198 H3* C 19 H3' C 19 10.916 11.062 7.227 199 H2* C 19 H2' C 19 10.018 8.909 6.556 200 2HO* C 19 2HO' C 19 11.187 8.373 4.785 201 H1* C 19 H1' C 19 11.896 7.363 7.887 202 1H4 C 19 H41 C 19 6.927 7.752 11.867 203 2H4 C 19 H42 C 19 7.385 9.368 12.363 204 H5 C 19 H5 C 19 9.149 10.644 11.198 205 H6 C 19 H6 C 19 10.901 10.514 9.505 206 1H5* C 20 H5' C 20 10.714 10.787 2.470 207 2H5* C 20 H5'' C 20 9.937 12.354 2.160 208 H4* C 20 H4' C 20 8.651 10.366 1.308 209 H3* C 20 H3' C 20 7.380 12.222 3.379 210 H2* C 20 H2' C 20 5.399 10.844 3.291 211 2HO* C 20 2HO' C 20 5.910 8.960 1.540 212 H1* C 20 H1' C 20 6.691 8.403 3.294 213 1H4 C 20 H41 C 20 5.356 9.795 9.371 214 2H4 C 20 H42 C 20 6.909 10.580 9.552 215 H5 C 20 H5 C 20 8.504 10.778 7.684 216 H6 C 20 H6 C 20 8.814 10.426 5.289 217 1H5* G 21 H5' G 21 4.619 11.933 0.529 218 2H5* G 21 H5'' G 21 3.982 13.442 -0.155 219 H4* G 21 H4' G 21 2.065 12.357 0.647 220 H3* G 21 H3' G 21 3.033 14.240 2.860 221 H2* G 21 H2' G 21 1.131 13.492 4.134 222 2HO* G 21 2HO' G 21 -0.084 13.560 1.901 223 H1* G 21 H1' G 21 1.225 10.815 3.317 224 H8 G 21 H8 G 21 4.454 12.708 4.355 225 H1 G 21 H1 G 21 1.478 9.521 9.068 226 1H2 G 21 H21 G 21 -0.391 8.600 8.292 227 2H2 G 21 H22 G 21 -0.984 8.938 6.682 228 1H5* G 22 H5' G 22 -0.729 15.619 0.816 229 2H5* G 22 H5'' G 22 -0.828 17.349 0.433 230 H4* G 22 H4' G 22 -2.854 16.780 1.556 231 H3* G 22 H3' G 22 -0.899 18.212 3.423 232 H2* G 22 H2' G 22 -2.565 18.025 5.166 233 2HO* G 22 2HO' G 22 -4.231 18.358 3.243 234 H1* G 22 H1' G 22 -3.306 15.423 4.639 235 H8 G 22 H8 G 22 0.430 15.716 4.053 236 H1 G 22 H1 G 22 -1.185 15.210 10.250 237 1H2 G 22 H21 G 22 -3.379 15.471 10.485 238 2H2 G 22 H22 G 22 -4.445 15.624 9.106 239 1H5* C 23 H5' C 23 -4.326 20.339 4.169 240 2H5* C 23 H5'' C 23 -4.053 22.077 3.930 241 H4* C 23 H4' C 23 -4.880 21.715 6.174 242 H3* C 23 H3' C 23 -1.890 22.385 6.094 243 H2* C 23 H2' C 23 -1.940 22.310 8.511 244 2HO* C 23 2HO' C 23 -3.759 23.398 9.044 245 H1* C 23 H1' C 23 -3.580 20.085 8.728 246 1H4 C 23 H41 C 23 2.323 17.736 9.159 247 2H4 C 23 H42 C 23 2.578 17.911 7.437 248 H5 C 23 H5 C 23 0.834 18.806 5.938 249 H6 C 23 H6 C 23 -1.352 19.884 5.860 250 1H5* U 24 H5' U 24 -3.365 26.451 8.113 251 2H5* U 24 H5'' U 24 -1.912 27.401 7.741 252 H4* U 24 H4' U 24 -2.524 26.725 10.248 253 H3* U 24 H3' U 24 0.275 26.750 9.006 254 H2* U 24 H2' U 24 1.116 25.990 11.133 255 2HO* U 24 2HO' U 24 -1.454 26.338 12.291 256 H1* U 24 H1' U 24 -0.951 24.215 11.699 257 H3 U 24 H3 U 24 2.962 21.901 10.945 258 H5 U 24 H5 U 24 1.242 22.510 7.140 259 H6 U 24 H6 U 24 -0.377 23.986 8.192 260 1H5* U 25 H5' U 25 0.554 28.608 13.160 261 2H5* U 25 H5'' U 25 1.429 30.108 12.798 262 H4* U 25 H4' U 25 2.473 28.883 14.660 263 H3* U 25 H3' U 25 4.104 29.041 12.075 264 H2* U 25 H2' U 25 5.848 27.829 13.214 265 2HO* U 25 2HO' U 25 4.375 28.186 15.633 266 H1* U 25 H1' U 25 4.198 26.060 14.586 267 H3 U 25 H3 U 25 6.138 23.310 11.522 268 H5 U 25 H5 U 25 3.646 25.795 9.196 269 H6 U 25 H6 U 25 3.165 27.071 11.209 270 1H5* C 26 H5' C 26 6.905 30.688 15.491 271 2H5* C 26 H5'' C 26 7.920 31.797 14.546 272 H4* C 26 H4' C 26 8.995 29.748 15.839 273 H3* C 26 H3' C 26 9.733 30.684 13.022 274 H2* C 26 H2' C 26 11.301 28.867 12.908 275 2HO* C 26 2HO' C 26 12.141 29.305 15.045 276 H1* C 26 H1' C 26 9.752 26.973 14.277 277 1H4 C 26 H41 C 26 9.065 25.647 8.089 278 2H4 C 26 H42 C 26 7.825 26.870 7.927 279 H5 C 26 H5 C 26 7.101 28.262 9.829 280 H6 C 26 H6 C 26 7.598 28.880 12.136 281 1H5* C 27 H5' C 27 13.457 33.559 12.399 282 2H5* C 27 H5'' C 27 12.279 32.417 11.720 283 H4* C 27 H4' C 27 15.147 31.767 12.489 284 H3* C 27 H3' C 27 13.787 32.206 9.794 285 H2* C 27 H2' C 27 15.231 30.528 8.868 286 2HO* C 27 2HO' C 27 16.928 29.645 10.208 287 H1* C 27 H1' C 27 14.941 28.742 10.948 288 1H4 C 27 H41 C 27 10.485 27.493 6.510 289 2H4 C 27 H42 C 27 9.289 28.218 7.561 290 H5 C 27 H5 C 27 9.905 29.488 9.576 291 H6 C 27 H6 C 27 11.763 30.173 11.001 292 H3T C 27 H3T C 27 15.187 33.802 10.035 293 1HN1 NCO 28 1HN1 NCO 28 4.264 13.960 10.447 294 2HN1 NCO 28 2HN1 NCO 28 3.481 14.734 9.248 295 3HN1 NCO 28 3HN1 NCO 28 4.152 13.278 8.973 296 1HN2 NCO 28 1HN2 NCO 28 8.490 15.346 8.581 297 2HN2 NCO 28 2HN2 NCO 28 7.707 16.117 7.382 298 3HN2 NCO 28 3HN2 NCO 28 7.819 16.802 8.853 299 1HN3 NCO 28 1HN3 NCO 28 5.644 17.533 9.292 300 2HN3 NCO 28 2HN3 NCO 28 4.420 16.728 9.997 301 3HN3 NCO 28 3HN3 NCO 28 5.867 16.814 10.733 302 1HN4 NCO 28 1HN4 NCO 28 7.745 14.861 10.743 303 2HN4 NCO 28 2HN4 NCO 28 6.281 14.617 11.408 304 3HN4 NCO 28 3HN4 NCO 28 7.011 13.418 10.587 305 1HN5 NCO 28 1HN5 NCO 28 6.104 13.264 7.097 306 2HN5 NCO 28 2HN5 NCO 28 7.552 13.352 7.831 307 3HN5 NCO 28 3HN5 NCO 28 6.329 12.546 8.539 308 1HN6 NCO 28 1HN6 NCO 28 4.959 16.661 7.244 309 2HN6 NCO 28 2HN6 NCO 28 5.690 15.463 6.423 310 3HN6 NCO 28 3HN6 NCO 28 4.226 15.218 7.088 Start of MODEL 3 1 1H5* G 1 H5' G 1 12.393 25.826 -1.278 2 2H5* G 1 H5'' G 1 12.465 24.068 -1.525 3 H4* G 1 H4' G 1 13.516 24.405 0.554 4 H3* G 1 H3' G 1 10.605 23.592 0.974 5 H2* G 1 H2' G 1 10.847 23.926 3.311 6 2HO* G 1 2HO' G 1 13.389 24.296 3.789 7 H1* G 1 H1' G 1 12.727 26.021 3.252 8 H8 G 1 H8 G 1 9.106 25.081 2.257 9 H1 G 1 H1 G 1 9.813 30.859 4.966 10 1H2 G 1 H21 G 1 11.974 31.341 5.169 11 2H2 G 1 H22 G 1 13.219 30.170 4.798 12 H5T G 1 H5T G 1 10.263 25.649 -0.700 13 1H5* G 2 H5' G 2 14.434 20.780 2.591 14 2H5* G 2 H5'' G 2 13.759 19.478 3.594 15 H4* G 2 H4' G 2 15.705 20.960 4.539 16 H3* G 2 H3' G 2 13.191 20.132 6.052 17 H2* G 2 H2' G 2 13.872 21.493 7.917 18 2HO* G 2 2HO' G 2 16.102 22.509 7.650 19 H1* G 2 H1' G 2 14.764 23.675 6.500 20 H8 G 2 H8 G 2 11.767 22.318 4.662 21 H1 G 2 H1 G 2 10.215 25.791 9.830 22 1H2 G 2 H21 G 2 12.039 26.260 11.004 23 2H2 G 2 H22 G 2 13.596 25.565 10.611 24 1H5* A 3 H5' A 3 16.275 19.052 9.102 25 2H5* A 3 H5'' A 3 15.830 17.387 9.526 26 H4* A 3 H4' A 3 15.875 18.807 11.522 27 H3* A 3 H3' A 3 13.107 17.843 10.647 28 H2* A 3 H2' A 3 12.187 19.012 12.543 29 2HO* A 3 2HO' A 3 13.932 20.019 14.000 30 H1* A 3 H1' A 3 13.775 21.280 12.357 31 H8 A 3 H8 A 3 12.578 19.875 8.972 32 1H6 A 3 H61 A 3 7.710 23.635 9.689 33 2H6 A 3 H62 A 3 8.455 22.438 8.652 34 H2 A 3 H2 A 3 10.072 23.705 13.483 35 1H5* A 4 H5' A 4 13.267 17.771 14.853 36 2H5* A 4 H5'' A 4 12.664 16.198 15.413 37 H4* A 4 H4' A 4 11.439 18.061 16.459 38 H3* A 4 H3' A 4 9.846 16.311 14.519 39 H2* A 4 H2' A 4 7.920 17.671 15.003 40 2HO* A 4 2HO' A 4 9.050 19.296 16.914 41 H1* A 4 H1' A 4 9.233 20.124 15.077 42 H8 A 4 H8 A 4 10.308 17.658 12.299 43 1H6 A 4 H61 A 4 6.092 20.564 8.810 44 2H6 A 4 H62 A 4 7.310 19.309 8.838 45 H2 A 4 H2 A 4 5.708 22.089 12.991 46 1H5* G 5 H5' G 5 7.745 17.336 18.178 47 2H5* G 5 H5'' G 5 6.699 15.998 18.697 48 H4* G 5 H4' G 5 5.626 18.325 18.265 49 H3* G 5 H3' G 5 4.525 15.704 17.145 50 H2* G 5 H2' G 5 2.807 16.953 16.044 51 2HO* G 5 2HO' G 5 2.838 18.306 18.252 52 H1* G 5 H1' G 5 4.329 19.265 15.480 53 H8 G 5 H8 G 5 6.227 16.167 14.443 54 H1 G 5 H1 G 5 1.728 17.952 10.232 55 1H2 G 5 H21 G 5 0.358 19.432 11.161 56 2H2 G 5 H22 G 5 0.670 20.108 12.744 57 1H5* U 6 H5' U 6 1.071 17.491 17.593 58 2H5* U 6 H5'' U 6 0.030 16.426 18.557 59 H4* U 6 H4' U 6 -0.949 16.751 16.351 60 H3* U 6 H3' U 6 0.190 13.971 16.873 61 H2* U 6 H2' U 6 -0.175 13.389 14.613 62 2HO* U 6 2HO' U 6 -2.361 15.186 14.895 63 H1* U 6 H1' U 6 -0.409 16.133 13.600 64 H3 U 6 H3 U 6 2.228 14.402 10.329 65 H5 U 6 H5 U 6 4.470 13.752 13.843 66 H6 U 6 H6 U 6 2.582 14.596 15.117 67 1H5* U 7 H5' U 7 -1.309 11.195 18.653 68 2H5* U 7 H5'' U 7 0.256 11.489 19.436 69 H4* U 7 H4' U 7 -0.368 11.389 16.473 70 H3* U 7 H3' U 7 1.501 9.807 18.322 71 H2* U 7 H2' U 7 3.017 9.598 16.466 72 2HO* U 7 2HO' U 7 2.273 9.479 14.486 73 H1* U 7 H1' U 7 2.683 12.168 15.448 74 H3 U 7 H3 U 7 4.476 11.963 20.448 75 H5 U 7 H5 U 7 6.987 12.559 17.110 76 H6 U 7 H6 U 7 5.043 12.236 15.685 77 1H5* C 8 H5' C 8 -3.495 11.295 15.584 78 2H5* C 8 H5'' C 8 -3.817 9.671 16.223 79 H4* C 8 H4' C 8 -4.180 9.525 13.886 80 H3* C 8 H3' C 8 -1.359 8.482 14.492 81 H2* C 8 H2' C 8 -1.232 7.952 12.151 82 2HO* C 8 2HO' C 8 -3.740 8.581 11.337 83 H1* C 8 H1' C 8 -2.699 10.205 11.270 84 1H4 C 8 H41 C 8 3.366 11.548 9.891 85 2H4 C 8 H42 C 8 3.809 11.646 11.581 86 H5 C 8 H5 C 8 2.214 11.159 13.389 87 H6 C 8 H6 C 8 -0.074 10.497 13.900 88 1H5* G 9 H5' G 9 -4.129 5.272 11.987 89 2H5* G 9 H5'' G 9 -3.347 3.809 12.617 90 H4* G 9 H4' G 9 -3.530 3.994 10.080 91 H3* G 9 H3' G 9 -0.812 3.577 11.428 92 H2* G 9 H2' G 9 0.146 3.486 9.213 93 2HO* G 9 2HO' G 9 -1.176 3.240 7.384 94 H1* G 9 H1' G 9 -1.353 5.560 8.129 95 H8 G 9 H8 G 9 -0.068 5.969 11.761 96 H1 G 9 H1 G 9 3.833 8.234 7.194 97 1H2 G 9 H21 G 9 3.053 7.688 5.189 98 2H2 G 9 H22 G 9 1.561 6.796 4.984 99 1H5* G 10 H5' G 10 -0.671 -0.202 8.750 100 2H5* G 10 H5'' G 10 0.363 -1.164 9.826 101 H4* G 10 H4' G 10 1.302 -0.480 7.513 102 H3* G 10 H3' G 10 2.844 0.009 10.118 103 H2* G 10 H2' G 10 4.644 0.841 8.722 104 2HO* G 10 2HO' G 10 4.473 -0.798 7.113 105 H1* G 10 H1' G 10 3.045 2.324 7.034 106 H8 G 10 H8 G 10 1.723 2.480 10.612 107 H1 G 10 H1 G 10 6.523 6.565 9.395 108 1H2 G 10 H21 G 10 7.477 6.055 7.454 109 2H2 G 10 H22 G 10 6.795 4.855 6.380 110 1H5* U 11 H5' U 11 5.818 -3.232 8.214 111 2H5* U 11 H5'' U 11 6.663 -3.597 9.733 112 H4* U 11 H4' U 11 7.910 -2.379 7.719 113 H3* U 11 H3' U 11 8.224 -1.696 10.683 114 H2* U 11 H2' U 11 9.863 -0.047 9.949 115 2HO* U 11 2HO' U 11 10.769 -1.508 8.331 116 H1* U 11 H1' U 11 8.368 0.926 7.852 117 H3 U 11 H3 U 11 8.366 3.996 11.293 118 H5 U 11 H5 U 11 5.222 1.317 12.161 119 H6 U 11 H6 U 11 6.013 -0.083 10.341 120 1H5* C 12 H5' C 12 11.949 -2.864 9.402 121 2H5* C 12 H5'' C 12 12.794 -4.186 10.235 122 H4* C 12 H4' C 12 14.272 -2.339 10.340 123 H3* C 12 H3' C 12 12.714 -2.611 12.956 124 H2* C 12 H2' C 12 13.941 -0.699 13.783 125 2HO* C 12 2HO' C 12 15.754 -1.624 11.970 126 H1* C 12 H1' C 12 13.782 0.804 11.460 127 1H4 C 12 H41 C 12 8.934 2.577 15.209 128 2H4 C 12 H42 C 12 7.903 1.355 14.497 129 H5 C 12 H5 C 12 8.775 -0.372 12.963 130 H6 C 12 H6 C 12 10.755 -1.145 11.759 131 1H5* U 13 H5' U 13 16.118 -2.265 15.351 132 2H5* U 13 H5'' U 13 15.825 -3.627 16.451 133 H4* U 13 H4' U 13 15.642 -1.172 17.350 134 H3* U 13 H3' U 13 13.561 -3.349 17.906 135 H2* U 13 H2' U 13 12.443 -1.715 19.306 136 2HO* U 13 2HO' U 13 13.706 0.480 19.210 137 H1* U 13 H1' U 13 12.605 0.343 17.494 138 H3 U 13 H3 U 13 8.388 -1.652 17.855 139 H5 U 13 H5 U 13 10.291 -3.262 14.447 140 H6 U 13 H6 U 13 12.354 -2.219 15.204 141 1H5* U 14 H5' U 14 17.174 -2.283 21.768 142 2H5* U 14 H5'' U 14 16.164 -2.890 23.087 143 H4* U 14 H4' U 14 17.412 -1.094 23.987 144 H3* U 14 H3' U 14 14.644 -0.806 24.090 145 H2* U 14 H2' U 14 14.450 0.776 22.259 146 2HO* U 14 2HO' U 14 15.193 2.908 23.638 147 H1* U 14 H1' U 14 17.048 2.110 23.131 148 H3 U 14 H3 U 14 17.063 4.655 19.373 149 H5 U 14 H5 U 14 15.359 1.021 18.064 150 H6 U 14 H6 U 14 15.555 0.195 20.326 151 1H5* C 15 H5' C 15 12.595 2.361 26.638 152 2H5* C 15 H5'' C 15 11.882 0.738 26.699 153 H4* C 15 H4' C 15 11.517 2.917 24.648 154 H3* C 15 H3' C 15 9.698 2.065 26.492 155 H2* C 15 H2' C 15 9.924 -0.326 25.872 156 2HO* C 15 2HO' C 15 7.678 1.018 25.220 157 H1* C 15 H1' C 15 9.569 0.475 22.963 158 1H4 C 15 H41 C 15 11.071 -5.830 23.648 159 2H4 C 15 H42 C 15 12.676 -5.372 23.120 160 H5 C 15 H5 C 15 13.392 -3.011 23.038 161 H6 C 15 H6 C 15 12.624 -0.710 23.069 162 1H5* G 16 H5' G 16 8.595 6.464 23.151 163 2H5* G 16 H5'' G 16 9.092 5.934 21.532 164 H4* G 16 H4' G 16 10.711 7.163 23.731 165 H3* G 16 H3' G 16 10.822 7.221 20.666 166 H2* G 16 H2' G 16 13.126 7.916 20.891 167 2HO* G 16 2HO' G 16 13.734 8.048 23.362 168 H1* G 16 H1' G 16 13.787 6.076 22.827 169 H8 G 16 H8 G 16 14.860 6.388 20.005 170 H1 G 16 H1 G 16 11.047 1.349 18.923 171 1H2 G 16 H21 G 16 9.509 1.193 20.509 172 2H2 G 16 H22 G 16 9.555 2.203 21.939 173 1H5* G 17 H5' G 17 12.239 10.189 21.409 174 2H5* G 17 H5'' G 17 12.290 11.802 20.677 175 H4* G 17 H4' G 17 14.010 10.629 19.590 176 H3* G 17 H3' G 17 11.507 10.459 17.829 177 H2* G 17 H2' G 17 12.893 9.273 16.235 178 2HO* G 17 2HO' G 17 15.261 9.090 16.988 179 H1* G 17 H1' G 17 14.198 7.683 18.100 180 H8 G 17 H8 G 17 10.447 8.487 18.576 181 H1 G 17 H1 G 17 11.684 3.023 15.462 182 1H2 G 17 H21 G 17 13.850 2.860 15.043 183 2H2 G 17 H22 G 17 15.005 4.027 15.652 184 1H5* A 18 H5' A 18 14.692 12.036 14.977 185 2H5* A 18 H5'' A 18 13.686 12.660 13.654 186 H4* A 18 H4' A 18 15.197 10.477 13.351 187 H3* A 18 H3' A 18 12.359 10.852 12.248 188 H2* A 18 H2' A 18 12.629 8.663 11.257 189 2HO* A 18 2HO' A 18 14.961 7.774 11.716 190 H1* A 18 H1' A 18 13.939 7.510 13.432 191 H8 A 18 H8 A 18 11.102 9.609 14.770 192 1H6 A 18 H61 A 18 7.407 4.801 13.526 193 2H6 A 18 H62 A 18 7.485 6.408 14.211 194 H2 A 18 H2 A 18 11.358 4.032 11.583 195 1H5* C 19 H5' C 19 14.559 9.570 8.709 196 2H5* C 19 H5'' C 19 13.973 10.616 7.400 197 H4* C 19 H4' C 19 13.624 8.206 6.926 198 H3* C 19 H3' C 19 11.092 9.887 7.282 199 H2* C 19 H2' C 19 9.886 7.871 6.671 200 2HO* C 19 2HO' C 19 11.962 6.182 6.233 201 H1* C 19 H1' C 19 11.453 6.126 8.153 202 1H4 C 19 H41 C 19 6.411 7.509 11.807 203 2H4 C 19 H42 C 19 7.178 8.976 12.373 204 H5 C 19 H5 C 19 9.255 9.843 11.364 205 H6 C 19 H6 C 19 11.030 9.368 9.759 206 1H5* C 20 H5' C 20 11.115 9.137 2.673 207 2H5* C 20 H5'' C 20 10.708 10.732 2.006 208 H4* C 20 H4' C 20 9.137 8.978 1.248 209 H3* C 20 H3' C 20 8.031 11.196 3.037 210 H2* C 20 H2' C 20 5.865 10.147 2.914 211 2HO* C 20 2HO' C 20 5.823 8.172 1.412 212 H1* C 20 H1' C 20 6.718 7.534 3.188 213 1H4 C 20 H41 C 20 5.254 9.538 9.056 214 2H4 C 20 H42 C 20 6.882 10.133 9.285 215 H5 C 20 H5 C 20 8.592 9.985 7.520 216 H6 C 20 H6 C 20 8.994 9.411 5.185 217 1H5* G 21 H5' G 21 5.094 11.678 -0.484 218 2H5* G 21 H5'' G 21 4.920 13.443 -0.428 219 H4* G 21 H4' G 21 2.786 12.173 -0.037 220 H3* G 21 H3' G 21 3.810 13.996 2.200 221 H2* G 21 H2' G 21 1.765 13.440 3.364 222 2HO* G 21 2HO' G 21 0.222 12.046 2.035 223 H1* G 21 H1' G 21 1.734 10.749 2.665 224 H8 G 21 H8 G 21 5.151 12.255 3.649 225 H1 G 21 H1 G 21 1.656 10.024 8.551 226 1H2 G 21 H21 G 21 -0.378 9.481 7.846 227 2H2 G 21 H22 G 21 -0.819 9.542 6.154 228 1H5* G 22 H5' G 22 0.313 16.408 -0.074 229 2H5* G 22 H5'' G 22 0.747 18.117 0.132 230 H4* G 22 H4' G 22 -1.543 17.534 0.972 231 H3* G 22 H3' G 22 0.531 18.628 2.934 232 H2* G 22 H2' G 22 -1.153 18.492 4.663 233 2HO* G 22 2HO' G 22 -2.765 19.005 2.654 234 H1* G 22 H1' G 22 -2.145 16.018 3.966 235 H8 G 22 H8 G 22 1.539 15.746 3.334 236 H1 G 22 H1 G 22 0.062 15.579 9.583 237 1H2 G 22 H21 G 22 -2.067 16.129 9.877 238 2H2 G 22 H22 G 22 -3.080 16.653 8.550 239 1H5* C 23 H5' C 23 -2.443 22.114 3.414 240 2H5* C 23 H5'' C 23 -1.327 23.290 4.140 241 H4* C 23 H4' C 23 -3.214 22.069 5.589 242 H3* C 23 H3' C 23 -0.355 22.703 6.493 243 H2* C 23 H2' C 23 -0.936 21.693 8.614 244 2HO* C 23 2HO' C 23 -3.219 21.063 8.918 245 H1* C 23 H1' C 23 -2.341 19.549 7.568 246 1H4 C 23 H41 C 23 3.580 17.439 8.584 247 2H4 C 23 H42 C 23 4.093 18.025 7.017 248 H5 C 23 H5 C 23 2.549 19.189 5.485 249 H6 C 23 H6 C 23 0.330 20.187 5.284 250 1H5* U 24 H5' U 24 -2.580 24.269 9.777 251 2H5* U 24 H5'' U 24 -1.970 25.909 10.079 252 H4* U 24 H4' U 24 -1.786 24.480 12.081 253 H3* U 24 H3' U 24 0.843 25.375 10.796 254 H2* U 24 H2' U 24 1.995 24.201 12.562 255 2HO* U 24 2HO' U 24 1.088 24.382 14.465 256 H1* U 24 H1' U 24 0.362 21.970 12.612 257 H3 U 24 H3 U 24 4.344 20.596 10.816 258 H5 U 24 H5 U 24 2.340 22.520 7.642 259 H6 U 24 H6 U 24 0.658 23.240 9.239 260 1H5* U 25 H5' U 25 0.928 27.008 15.063 261 2H5* U 25 H5'' U 25 1.556 28.662 14.909 262 H4* U 25 H4' U 25 2.820 27.295 16.557 263 H3* U 25 H3' U 25 4.298 28.287 14.072 264 H2* U 25 H2' U 25 6.289 27.213 14.915 265 2HO* U 25 2HO' U 25 4.818 26.833 17.340 266 H1* U 25 H1' U 25 5.083 24.878 15.773 267 H3 U 25 H3 U 25 7.476 23.863 11.988 268 H5 U 25 H5 U 25 3.845 25.488 10.585 269 H6 U 25 H6 U 25 3.309 26.079 12.881 270 1H5* C 26 H5' C 26 6.877 29.607 16.962 271 2H5* C 26 H5'' C 26 7.360 31.295 16.697 272 H4* C 26 H4' C 26 9.302 29.801 16.603 273 H3* C 26 H3' C 26 8.498 31.073 13.936 274 H2* C 26 H2' C 26 10.372 29.950 12.940 275 2HO* C 26 2HO' C 26 11.314 29.240 15.530 276 H1* C 26 H1' C 26 10.211 27.590 14.476 277 1H4 C 26 H41 C 26 7.696 26.103 8.818 278 2H4 C 26 H42 C 26 6.225 26.977 9.184 279 H5 C 26 H5 C 26 5.891 28.145 11.328 280 H6 C 26 H6 C 26 6.981 28.851 13.394 281 1H5* C 27 H5' C 27 12.411 31.641 13.040 282 2H5* C 27 H5'' C 27 12.639 33.302 13.628 283 H4* C 27 H4' C 27 13.543 33.508 11.510 284 H3* C 27 H3' C 27 10.544 33.877 11.050 285 H2* C 27 H2' C 27 11.052 34.198 8.738 286 2HO* C 27 2HO' C 27 13.833 34.157 9.264 287 H1* C 27 H1' C 27 13.048 32.225 8.637 288 1H4 C 27 H41 C 27 7.750 29.696 6.161 289 2H4 C 27 H42 C 27 7.263 29.129 7.743 290 H5 C 27 H5 C 27 8.607 29.570 9.765 291 H6 C 27 H6 C 27 10.513 30.813 10.648 292 H3T C 27 H3T C 27 11.347 36.048 10.745 293 1HN1 NCO 28 1HN1 NCO 28 9.674 14.309 8.250 294 2HN1 NCO 28 2HN1 NCO 28 9.016 13.220 9.262 295 3HN1 NCO 28 3HN1 NCO 28 9.037 12.933 7.662 296 1HN2 NCO 28 1HN2 NCO 28 5.266 15.877 7.076 297 2HN2 NCO 28 2HN2 NCO 28 4.608 14.792 8.093 298 3HN2 NCO 28 3HN2 NCO 28 5.245 16.170 8.676 299 1HN3 NCO 28 1HN3 NCO 28 6.949 13.294 5.968 300 2HN3 NCO 28 2HN3 NCO 28 6.865 12.220 7.187 301 3HN3 NCO 28 3HN3 NCO 28 5.561 13.109 6.794 302 1HN4 NCO 28 1HN4 NCO 28 6.302 12.504 9.428 303 2HN4 NCO 28 2HN4 NCO 28 7.055 13.489 10.481 304 3HN4 NCO 28 3HN4 NCO 28 5.537 13.819 10.003 305 1HN5 NCO 28 1HN5 NCO 28 8.723 15.997 9.543 306 2HN5 NCO 28 2HN5 NCO 28 7.415 16.882 9.156 307 3HN5 NCO 28 3HN5 NCO 28 7.337 15.807 10.374 308 1HN6 NCO 28 1HN6 NCO 28 8.750 15.286 6.341 309 2HN6 NCO 28 2HN6 NCO 28 7.232 15.611 5.857 310 3HN6 NCO 28 3HN6 NCO 28 7.978 16.600 6.912 Start of MODEL 4 1 1H5* G 1 H5' G 1 17.224 26.455 0.645 2 2H5* G 1 H5'' G 1 16.167 25.148 0.074 3 H4* G 1 H4' G 1 16.962 24.968 2.483 4 H3* G 1 H3' G 1 13.996 24.919 1.768 5 H2* G 1 H2' G 1 13.445 24.847 4.077 6 2HO* G 1 2HO' G 1 16.142 23.985 4.433 7 H1* G 1 H1' G 1 15.603 26.354 5.074 8 H8 G 1 H8 G 1 12.463 26.555 2.822 9 H1 G 1 H1 G 1 13.339 31.526 6.791 10 1H2 G 1 H21 G 1 15.357 31.396 7.725 11 2H2 G 1 H22 G 1 16.370 29.984 7.534 12 H5T G 1 H5T G 1 14.926 26.735 -0.480 13 1H5* G 2 H5' G 2 16.409 21.125 3.888 14 2H5* G 2 H5'' G 2 15.237 19.846 4.266 15 H4* G 2 H4' G 2 16.885 20.634 6.126 16 H3* G 2 H3' G 2 13.890 20.211 6.481 17 H2* G 2 H2' G 2 14.018 21.072 8.721 18 2HO* G 2 2HO' G 2 15.984 21.228 9.805 19 H1* G 2 H1' G 2 15.758 23.159 8.251 20 H8 G 2 H8 G 2 13.487 22.874 5.250 21 H1 G 2 H1 G 2 10.755 25.839 10.243 22 1H2 G 2 H21 G 2 12.058 25.671 12.031 23 2H2 G 2 H22 G 2 13.503 24.684 12.032 24 1H5* A 3 H5' A 3 15.834 18.673 9.997 25 2H5* A 3 H5'' A 3 14.911 17.308 10.654 26 H4* A 3 H4' A 3 15.134 19.468 12.084 27 H3* A 3 H3' A 3 12.475 18.044 11.566 28 H2* A 3 H2' A 3 11.402 19.730 12.898 29 2HO* A 3 2HO' A 3 12.950 21.249 14.055 30 H1* A 3 H1' A 3 12.972 21.899 12.058 31 H8 A 3 H8 A 3 12.009 19.913 9.006 32 1H6 A 3 H61 A 3 6.537 22.813 9.228 33 2H6 A 3 H62 A 3 7.621 21.872 8.227 34 H2 A 3 H2 A 3 8.734 23.728 13.008 35 1H5* A 4 H5' A 4 12.288 19.312 15.323 36 2H5* A 4 H5'' A 4 12.060 17.976 16.470 37 H4* A 4 H4' A 4 10.367 19.562 16.978 38 H3* A 4 H3' A 4 9.225 17.289 15.275 39 H2* A 4 H2' A 4 7.091 18.389 15.398 40 2HO* A 4 2HO' A 4 8.299 19.798 17.565 41 H1* A 4 H1' A 4 8.053 21.024 15.257 42 H8 A 4 H8 A 4 9.489 18.378 12.819 43 1H6 A 4 H61 A 4 5.156 20.431 8.892 44 2H6 A 4 H62 A 4 6.452 19.277 9.118 45 H2 A 4 H2 A 4 4.486 22.408 12.843 46 1H5* G 5 H5' G 5 6.779 18.593 18.817 47 2H5* G 5 H5'' G 5 5.832 17.203 19.390 48 H4* G 5 H4' G 5 4.578 19.379 18.706 49 H3* G 5 H3' G 5 3.790 16.579 17.771 50 H2* G 5 H2' G 5 2.047 17.551 16.458 51 2HO* G 5 2HO' G 5 2.173 19.406 18.495 52 H1* G 5 H1' G 5 3.367 19.954 15.788 53 H8 G 5 H8 G 5 5.409 16.763 15.217 54 H1 G 5 H1 G 5 1.512 18.368 10.371 55 1H2 G 5 H21 G 5 0.127 19.987 11.020 56 2H2 G 5 H22 G 5 0.311 20.789 12.564 57 1H5* U 6 H5' U 6 0.012 17.940 17.553 58 2H5* U 6 H5'' U 6 -0.782 17.083 18.890 59 H4* U 6 H4' U 6 -2.043 16.422 17.032 60 H3* U 6 H3' U 6 0.158 14.338 17.447 61 H2* U 6 H2' U 6 -0.633 13.212 15.498 62 2HO* U 6 2HO' U 6 -2.745 12.926 15.837 63 H1* U 6 H1' U 6 -1.648 15.540 14.157 64 H3 U 6 H3 U 6 1.248 14.143 10.953 65 H5 U 6 H5 U 6 3.728 14.682 14.325 66 H6 U 6 H6 U 6 1.735 15.193 15.618 67 1H5* U 7 H5' U 7 -0.289 10.972 20.250 68 2H5* U 7 H5'' U 7 0.568 12.525 20.334 69 H4* U 7 H4' U 7 -0.700 12.083 17.731 70 H3* U 7 H3' U 7 1.258 9.977 18.728 71 H2* U 7 H2' U 7 2.533 10.171 16.716 72 2HO* U 7 2HO' U 7 1.407 10.270 14.939 73 H1* U 7 H1' U 7 2.209 12.909 16.248 74 H3 U 7 H3 U 7 4.815 11.632 20.701 75 H5 U 7 H5 U 7 6.748 12.800 17.137 76 H6 U 7 H6 U 7 4.567 12.848 16.060 77 1H5* C 8 H5' C 8 -1.892 10.672 16.333 78 2H5* C 8 H5'' C 8 -3.631 10.862 16.629 79 H4* C 8 H4' C 8 -4.176 9.088 15.136 80 H3* C 8 H3' C 8 -1.189 8.402 15.158 81 H2* C 8 H2' C 8 -1.468 7.644 12.886 82 2HO* C 8 2HO' C 8 -3.306 6.768 12.282 83 H1* C 8 H1' C 8 -3.216 9.672 12.083 84 1H4 C 8 H41 C 8 2.576 11.415 10.056 85 2H4 C 8 H42 C 8 2.969 12.067 11.630 86 H5 C 8 H5 C 8 1.480 11.815 13.570 87 H6 C 8 H6 C 8 -0.647 10.909 14.338 88 1H5* G 9 H5' G 9 -3.455 4.972 13.138 89 2H5* G 9 H5'' G 9 -2.773 3.588 14.017 90 H4* G 9 H4' G 9 -2.690 3.341 11.531 91 H3* G 9 H3' G 9 -0.013 3.452 13.027 92 H2* G 9 H2' G 9 1.020 3.003 10.884 93 2HO* G 9 2HO' G 9 -0.734 1.417 10.388 94 H1* G 9 H1' G 9 -0.609 4.705 9.413 95 H8 G 9 H8 G 9 0.351 6.215 12.796 96 H1 G 9 H1 G 9 4.764 6.994 8.198 97 1H2 G 9 H21 G 9 4.184 5.839 6.390 98 2H2 G 9 H22 G 9 2.827 4.735 6.397 99 1H5* G 10 H5' G 10 0.163 -0.765 11.061 100 2H5* G 10 H5'' G 10 1.599 -1.424 11.872 101 H4* G 10 H4' G 10 1.634 -0.747 9.283 102 H3* G 10 H3' G 10 3.899 -0.275 11.298 103 H2* G 10 H2' G 10 5.157 0.615 9.419 104 2HO* G 10 2HO' G 10 3.886 -1.135 8.050 105 H1* G 10 H1' G 10 3.097 2.142 8.413 106 H8 G 10 H8 G 10 2.784 2.211 12.177 107 H1 G 10 H1 G 10 7.383 6.074 9.944 108 1H2 G 10 H21 G 10 7.856 5.565 7.838 109 2H2 G 10 H22 G 10 6.874 4.441 6.923 110 1H5* U 11 H5' U 11 6.255 -2.742 8.048 111 2H5* U 11 H5'' U 11 7.364 -3.526 9.190 112 H4* U 11 H4' U 11 8.349 -1.984 7.342 113 H3* U 11 H3' U 11 9.148 -1.719 10.278 114 H2* U 11 H2' U 11 10.720 -0.043 9.488 115 2HO* U 11 2HO' U 11 10.257 -1.359 7.029 116 H1* U 11 H1' U 11 9.007 1.085 7.575 117 H3 U 11 H3 U 11 9.809 4.259 10.796 118 H5 U 11 H5 U 11 6.770 1.800 12.388 119 H6 U 11 H6 U 11 7.142 0.271 10.539 120 1H5* C 12 H5' C 12 12.905 -2.923 8.893 121 2H5* C 12 H5'' C 12 13.461 -4.349 9.796 122 H4* C 12 H4' C 12 15.040 -2.632 10.261 123 H3* C 12 H3' C 12 13.011 -2.853 12.543 124 H2* C 12 H2' C 12 14.285 -1.145 13.674 125 2HO* C 12 2HO' C 12 16.377 -1.510 13.466 126 H1* C 12 H1' C 12 14.795 0.394 11.392 127 1H4 C 12 H41 C 12 9.914 3.038 14.533 128 2H4 C 12 H42 C 12 8.773 1.975 13.736 129 H5 C 12 H5 C 12 9.509 0.050 12.367 130 H6 C 12 H6 C 12 11.448 -1.066 11.384 131 1H5* U 13 H5' U 13 16.023 -3.048 15.472 132 2H5* U 13 H5'' U 13 15.240 -4.211 16.561 133 H4* U 13 H4' U 13 15.398 -1.733 17.307 134 H3* U 13 H3' U 13 12.789 -3.332 17.386 135 H2* U 13 H2' U 13 11.748 -1.368 18.334 136 2HO* U 13 2HO' U 13 12.915 0.280 19.190 137 H1* U 13 H1' U 13 12.886 0.455 16.618 138 H3 U 13 H3 U 13 8.467 -0.113 15.445 139 H5 U 13 H5 U 13 10.560 -3.216 13.498 140 H6 U 13 H6 U 13 12.531 -2.583 14.776 141 1H5* U 14 H5' U 14 15.321 -2.456 22.044 142 2H5* U 14 H5'' U 14 13.948 -2.999 23.016 143 H4* U 14 H4' U 14 14.780 -1.259 24.300 144 H3* U 14 H3' U 14 12.324 -0.565 23.168 145 H2* U 14 H2' U 14 13.150 0.929 21.471 146 2HO* U 14 2HO' U 14 13.239 2.397 23.909 147 H1* U 14 H1' U 14 15.401 1.905 23.258 148 H3 U 14 H3 U 14 17.353 3.905 19.674 149 H5 U 14 H5 U 14 15.509 0.496 17.986 150 H6 U 14 H6 U 14 14.735 -0.085 20.196 151 1H5* C 15 H5' C 15 11.599 3.552 23.875 152 2H5* C 15 H5'' C 15 10.241 3.280 24.982 153 H4* C 15 H4' C 15 9.985 4.219 22.407 154 H3* C 15 H3' C 15 8.062 3.722 24.312 155 H2* C 15 H2' C 15 8.087 1.275 23.952 156 2HO* C 15 2HO' C 15 6.104 2.572 22.359 157 H1* C 15 H1' C 15 7.944 1.839 20.962 158 1H4 C 15 H41 C 15 8.462 -4.531 21.913 159 2H4 C 15 H42 C 15 10.199 -4.333 21.855 160 H5 C 15 H5 C 15 11.266 -2.111 21.759 161 H6 C 15 H6 C 15 10.858 0.277 21.619 162 1H5* G 16 H5' G 16 8.431 7.793 20.615 163 2H5* G 16 H5'' G 16 9.343 6.962 19.339 164 H4* G 16 H4' G 16 10.300 8.156 21.914 165 H3* G 16 H3' G 16 11.509 7.786 19.120 166 H2* G 16 H2' G 16 13.670 8.080 20.170 167 2HO* G 16 2HO' G 16 12.066 9.265 22.126 168 H1* G 16 H1' G 16 13.151 6.464 22.347 169 H8 G 16 H8 G 16 15.296 6.175 20.254 170 H1 G 16 H1 G 16 11.269 1.770 17.908 171 1H2 G 16 H21 G 16 9.226 2.102 18.701 172 2H2 G 16 H22 G 16 8.903 3.280 19.955 173 1H5* G 17 H5' G 17 15.401 11.021 19.760 174 2H5* G 17 H5'' G 17 14.361 11.833 18.572 175 H4* G 17 H4' G 17 16.500 10.372 17.843 176 H3* G 17 H3' G 17 13.820 10.582 16.378 177 H2* G 17 H2' G 17 14.681 9.000 14.775 178 2HO* G 17 2HO' G 17 16.957 10.227 15.362 179 H1* G 17 H1' G 17 16.022 7.359 16.588 180 H8 G 17 H8 G 17 12.442 8.856 17.069 181 H1 G 17 H1 G 17 12.680 2.702 15.282 182 1H2 G 17 H21 G 17 14.780 2.097 14.921 183 2H2 G 17 H22 G 17 16.125 3.149 15.302 184 1H5* A 18 H5' A 18 16.847 10.701 13.367 185 2H5* A 18 H5'' A 18 16.561 12.155 12.388 186 H4* A 18 H4' A 18 16.723 10.371 10.836 187 H3* A 18 H3' A 18 13.776 11.005 11.378 188 H2* A 18 H2' A 18 13.229 9.280 9.787 189 2HO* A 18 2HO' A 18 15.466 10.115 8.662 190 H1* A 18 H1' A 18 15.197 7.473 10.573 191 H8 A 18 H8 A 18 13.103 9.525 13.152 192 1H6 A 18 H61 A 18 9.630 4.413 13.538 193 2H6 A 18 H62 A 18 9.972 5.972 14.256 194 H2 A 18 H2 A 18 12.749 3.727 10.409 195 1H5* C 19 H5' C 19 14.549 10.353 6.809 196 2H5* C 19 H5'' C 19 13.163 11.222 6.120 197 H4* C 19 H4' C 19 13.423 8.608 5.779 198 H3* C 19 H3' C 19 10.794 10.013 6.474 199 H2* C 19 H2' C 19 9.786 7.813 6.282 200 2HO* C 19 2HO' C 19 11.528 6.110 5.585 201 H1* C 19 H1' C 19 11.844 6.435 7.548 202 1H4 C 19 H41 C 19 7.429 7.445 12.036 203 2H4 C 19 H42 C 19 8.007 9.076 12.300 204 H5 C 19 H5 C 19 9.640 10.148 10.783 205 H6 C 19 H6 C 19 11.140 9.767 8.896 206 1H5* C 20 H5' C 20 9.961 8.966 1.912 207 2H5* C 20 H5'' C 20 9.161 10.471 1.415 208 H4* C 20 H4' C 20 7.770 8.409 1.082 209 H3* C 20 H3' C 20 6.767 10.621 2.939 210 H2* C 20 H2' C 20 4.793 9.295 3.349 211 2HO* C 20 2HO' C 20 5.704 7.577 1.251 212 H1* C 20 H1' C 20 6.062 6.851 3.589 213 1H4 C 20 H41 C 20 5.519 9.207 9.486 214 2H4 C 20 H42 C 20 7.077 9.989 9.338 215 H5 C 20 H5 C 20 8.422 9.854 7.277 216 H6 C 20 H6 C 20 8.422 9.122 4.949 217 1H5* G 21 H5' G 21 3.724 9.704 0.781 218 2H5* G 21 H5'' G 21 2.952 10.946 -0.227 219 H4* G 21 H4' G 21 1.143 10.181 1.017 220 H3* G 21 H3' G 21 2.364 12.439 2.688 221 H2* G 21 H2' G 21 0.614 12.004 4.287 222 2HO* G 21 2HO' G 21 -0.639 11.068 1.998 223 H1* G 21 H1' G 21 0.614 9.215 4.009 224 H8 G 21 H8 G 21 3.920 11.242 4.309 225 H1 G 21 H1 G 21 1.528 8.984 9.821 226 1H2 G 21 H21 G 21 -0.395 7.935 9.435 227 2H2 G 21 H22 G 21 -1.166 7.973 7.866 228 1H5* G 22 H5' G 22 -1.706 13.898 0.790 229 2H5* G 22 H5'' G 22 -1.456 15.569 0.242 230 H4* G 22 H4' G 22 -3.462 15.512 1.573 231 H3* G 22 H3' G 22 -1.085 16.769 3.032 232 H2* G 22 H2' G 22 -2.541 17.130 4.927 233 2HO* G 22 2HO' G 22 -4.663 16.358 3.171 234 H1* G 22 H1' G 22 -3.789 14.674 4.865 235 H8 G 22 H8 G 22 -0.160 14.156 3.886 236 H1 G 22 H1 G 22 -1.062 14.811 10.215 237 1H2 G 22 H21 G 22 -3.157 15.430 10.620 238 2H2 G 22 H22 G 22 -4.279 15.802 9.331 239 1H5* C 23 H5' C 23 -4.122 19.125 3.791 240 2H5* C 23 H5'' C 23 -3.925 20.845 3.399 241 H4* C 23 H4' C 23 -4.596 20.651 5.711 242 H3* C 23 H3' C 23 -1.639 21.378 5.384 243 H2* C 23 H2' C 23 -1.512 21.472 7.788 244 2HO* C 23 2HO' C 23 -3.654 22.630 7.785 245 H1* C 23 H1' C 23 -3.177 19.294 8.301 246 1H4 C 23 H41 C 23 2.750 17.013 8.803 247 2H4 C 23 H42 C 23 2.937 16.972 7.065 248 H5 C 23 H5 C 23 1.171 17.754 5.533 249 H6 C 23 H6 C 23 -1.019 18.822 5.408 250 1H5* U 24 H5' U 24 -3.343 25.142 7.644 251 2H5* U 24 H5'' U 24 -2.079 26.333 7.272 252 H4* U 24 H4' U 24 -2.471 25.516 9.760 253 H3* U 24 H3' U 24 0.250 25.918 8.417 254 H2* U 24 H2' U 24 1.280 25.174 10.451 255 2HO* U 24 2HO' U 24 -1.213 25.957 11.531 256 H1* U 24 H1' U 24 -0.654 23.252 11.150 257 H3 U 24 H3 U 24 3.304 21.033 10.462 258 H5 U 24 H5 U 24 1.780 21.773 6.598 259 H6 U 24 H6 U 24 0.060 23.151 7.622 260 1H5* U 25 H5' U 25 0.020 28.758 12.365 261 2H5* U 25 H5'' U 25 1.175 30.016 11.878 262 H4* U 25 H4' U 25 1.552 28.776 14.134 263 H3* U 25 H3' U 25 3.728 29.236 12.037 264 H2* U 25 H2' U 25 5.269 28.049 13.465 265 2HO* U 25 2HO' U 25 3.213 28.313 15.434 266 H1* U 25 H1' U 25 3.564 26.011 14.205 267 H3 U 25 H3 U 25 6.628 24.269 11.252 268 H5 U 25 H5 U 25 3.656 26.047 8.843 269 H6 U 25 H6 U 25 2.692 26.993 10.863 270 1H5* C 26 H5' C 26 5.352 30.288 15.733 271 2H5* C 26 H5'' C 26 6.422 31.702 15.661 272 H4* C 26 H4' C 26 7.457 29.484 16.432 273 H3* C 26 H3' C 26 8.657 31.118 14.139 274 H2* C 26 H2' C 26 10.368 29.447 13.950 275 2HO* C 26 2HO' C 26 9.495 28.300 16.406 276 H1* C 26 H1' C 26 8.752 27.219 14.566 277 1H4 C 26 H41 C 26 9.685 27.200 8.260 278 2H4 C 26 H42 C 26 8.322 28.273 8.032 279 H5 C 26 H5 C 26 7.007 29.147 9.924 280 H6 C 26 H6 C 26 6.888 29.298 12.356 281 1H5* C 27 H5' C 27 12.145 30.178 15.336 282 2H5* C 27 H5'' C 27 12.717 31.547 16.312 283 H4* C 27 H4' C 27 14.517 31.206 14.874 284 H3* C 27 H3' C 27 12.658 33.135 13.401 285 H2* C 27 H2' C 27 14.299 33.200 11.661 286 2HO* C 27 2HO' C 27 16.013 31.846 13.509 287 H1* C 27 H1' C 27 14.901 30.464 11.783 288 1H4 C 27 H41 C 27 10.853 31.370 6.928 289 2H4 C 27 H42 C 27 9.510 30.984 7.980 290 H5 C 27 H5 C 27 9.774 30.734 10.416 291 H6 C 27 H6 C 27 11.388 30.705 12.246 292 H3T C 27 H3T C 27 13.916 34.594 14.365 293 1HN1 NCO 28 1HN1 NCO 28 8.556 13.499 7.772 294 2HN1 NCO 28 2HN1 NCO 28 8.557 13.506 9.398 295 3HN1 NCO 28 3HN1 NCO 28 7.740 12.354 8.590 296 1HN2 NCO 28 1HN2 NCO 28 4.159 15.476 7.758 297 2HN2 NCO 28 2HN2 NCO 28 4.147 15.463 9.385 298 3HN2 NCO 28 3HN2 NCO 28 4.967 16.618 8.586 299 1HN3 NCO 28 1HN3 NCO 28 8.381 15.824 9.347 300 2HN3 NCO 28 2HN3 NCO 28 7.640 16.639 8.149 301 3HN3 NCO 28 3HN3 NCO 28 7.039 16.689 9.659 302 1HN4 NCO 28 1HN4 NCO 28 6.373 13.991 6.085 303 2HN4 NCO 28 2HN4 NCO 28 5.982 15.555 6.303 304 3HN4 NCO 28 3HN4 NCO 28 7.534 15.083 6.407 305 1HN5 NCO 28 1HN5 NCO 28 5.667 12.287 7.502 306 2HN5 NCO 28 2HN5 NCO 28 5.070 12.335 9.014 307 3HN5 NCO 28 3HN5 NCO 28 4.327 13.152 7.820 308 1HN6 NCO 28 1HN6 NCO 28 6.334 14.983 11.076 309 2HN6 NCO 28 2HN6 NCO 28 5.177 13.885 10.756 310 3HN6 NCO 28 3HN6 NCO 28 6.732 13.420 10.859 Start of MODEL 5 1 1H5* G 1 H5' G 1 19.258 25.889 3.064 2 2H5* G 1 H5'' G 1 18.502 24.425 2.405 3 H4* G 1 H4' G 1 18.649 24.457 4.906 4 H3* G 1 H3' G 1 15.917 24.286 3.557 5 H2* G 1 H2' G 1 14.864 24.381 5.681 6 2HO* G 1 2HO' G 1 16.841 24.152 7.442 7 H1* G 1 H1' G 1 16.730 26.015 7.010 8 H8 G 1 H8 G 1 14.231 25.962 4.052 9 H1 G 1 H1 G 1 13.986 31.180 7.785 10 1H2 G 1 H21 G 1 15.691 31.171 9.212 11 2H2 G 1 H22 G 1 16.757 29.791 9.365 12 H5T G 1 H5T G 1 17.104 25.662 1.498 13 1H5* G 2 H5' G 2 17.646 20.401 6.305 14 2H5* G 2 H5'' G 2 16.268 19.316 6.582 15 H4* G 2 H4' G 2 17.691 20.209 8.620 16 H3* G 2 H3' G 2 14.656 19.936 8.492 17 H2* G 2 H2' G 2 14.475 20.987 10.646 18 2HO* G 2 2HO' G 2 17.218 21.176 11.099 19 H1* G 2 H1' G 2 16.382 22.950 10.287 20 H8 G 2 H8 G 2 14.602 22.535 6.994 21 H1 G 2 H1 G 2 11.246 25.935 11.282 22 1H2 G 2 H21 G 2 12.205 25.803 13.275 23 2H2 G 2 H22 G 2 13.643 24.847 13.554 24 1H5* A 3 H5' A 3 15.405 19.546 12.475 25 2H5* A 3 H5'' A 3 15.108 17.841 12.867 26 H4* A 3 H4' A 3 13.944 19.074 14.519 27 H3* A 3 H3' A 3 12.026 18.149 12.325 28 H2* A 3 H2' A 3 10.243 19.253 13.515 29 2HO* A 3 2HO' A 3 12.138 19.423 15.650 30 H1* A 3 H1' A 3 11.643 21.536 14.204 31 H8 A 3 H8 A 3 12.327 20.057 10.690 32 1H6 A 3 H61 A 3 7.882 23.928 8.774 33 2H6 A 3 H62 A 3 9.108 22.787 8.268 34 H2 A 3 H2 A 3 8.073 24.144 13.233 35 1H5* A 4 H5' A 4 10.543 17.893 16.281 36 2H5* A 4 H5'' A 4 9.532 16.465 16.579 37 H4* A 4 H4' A 4 8.455 18.681 17.135 38 H3* A 4 H3' A 4 7.148 16.818 15.091 39 H2* A 4 H2' A 4 5.372 18.431 14.888 40 2HO* A 4 2HO' A 4 5.524 20.301 16.480 41 H1* A 4 H1' A 4 6.962 20.715 15.005 42 H8 A 4 H8 A 4 8.451 17.900 12.862 43 1H6 A 4 H61 A 4 5.267 20.422 8.177 44 2H6 A 4 H62 A 4 6.448 19.208 8.620 45 H2 A 4 H2 A 4 4.027 22.466 11.948 46 1H5* G 5 H5' G 5 4.724 18.420 17.929 47 2H5* G 5 H5'' G 5 3.354 17.504 18.589 48 H4* G 5 H4' G 5 2.802 19.752 17.524 49 H3* G 5 H3' G 5 1.439 17.172 16.619 50 H2* G 5 H2' G 5 0.244 18.422 14.970 51 2HO* G 5 2HO' G 5 1.033 20.856 16.211 52 H1* G 5 H1' G 5 2.237 20.349 14.422 53 H8 G 5 H8 G 5 3.743 16.902 14.249 54 H1 G 5 H1 G 5 0.400 18.501 9.006 55 1H2 G 5 H21 G 5 -0.845 20.297 9.422 56 2H2 G 5 H22 G 5 -0.688 21.200 10.912 57 1H5* U 6 H5' U 6 -1.697 19.284 15.945 58 2H5* U 6 H5'' U 6 -3.003 18.638 16.961 59 H4* U 6 H4' U 6 -3.711 18.358 14.698 60 H3* U 6 H3' U 6 -2.646 15.752 15.880 61 H2* U 6 H2' U 6 -2.913 14.716 13.764 62 2HO* U 6 2HO' U 6 -4.845 16.734 13.166 63 H1* U 6 H1' U 6 -2.855 17.173 12.194 64 H3 U 6 H3 U 6 0.076 14.697 9.766 65 H5 U 6 H5 U 6 1.810 14.763 13.611 66 H6 U 6 H6 U 6 -0.162 15.937 14.402 67 1H5* U 7 H5' U 7 -4.125 13.536 18.452 68 2H5* U 7 H5'' U 7 -2.535 14.139 18.963 69 H4* U 7 H4' U 7 -3.179 13.498 16.073 70 H3* U 7 H3' U 7 -2.230 11.604 18.259 71 H2* U 7 H2' U 7 -0.431 10.889 16.909 72 2HO* U 7 2HO' U 7 -1.363 9.977 15.226 73 H1* U 7 H1' U 7 -0.457 13.120 15.025 74 H3 U 7 H3 U 7 2.435 13.372 19.478 75 H5 U 7 H5 U 7 4.107 12.687 15.668 76 H6 U 7 H6 U 7 1.853 12.645 14.767 77 1H5* C 8 H5' C 8 -4.636 12.099 14.937 78 2H5* C 8 H5'' C 8 -6.327 12.010 14.411 79 H4* C 8 H4' C 8 -6.129 9.618 14.029 80 H3* C 8 H3' C 8 -3.298 9.922 15.166 81 H2* C 8 H2' C 8 -2.612 8.234 13.600 82 2HO* C 8 2HO' C 8 -5.263 7.508 13.908 83 H1* C 8 H1' C 8 -4.334 9.017 11.504 84 1H4 C 8 H41 C 8 1.429 11.146 9.825 85 2H4 C 8 H42 C 8 1.373 12.427 11.018 86 H5 C 8 H5 C 8 -0.394 12.537 12.740 87 H6 C 8 H6 C 8 -2.507 11.567 13.482 88 1H5* G 9 H5' G 9 -4.847 5.710 14.425 89 2H5* G 9 H5'' G 9 -4.160 4.685 15.701 90 H4* G 9 H4' G 9 -3.801 3.792 13.393 91 H3* G 9 H3' G 9 -1.331 4.549 15.039 92 H2* G 9 H2' G 9 0.000 3.762 13.204 93 2HO* G 9 2HO' G 9 -1.445 2.686 11.425 94 H1* G 9 H1' G 9 -1.686 4.663 11.147 95 H8 G 9 H8 G 9 -0.752 6.928 14.167 96 H1 G 9 H1 G 9 2.925 7.603 8.947 97 1H2 G 9 H21 G 9 2.305 6.146 7.390 98 2H2 G 9 H22 G 9 1.120 4.900 7.712 99 1H5* G 10 H5' G 10 -1.111 0.056 13.338 100 2H5* G 10 H5'' G 10 0.326 -0.562 14.179 101 H4* G 10 H4' G 10 0.266 -0.294 11.520 102 H3* G 10 H3' G 10 2.647 0.311 13.351 103 H2* G 10 H2' G 10 3.871 0.898 11.345 104 2HO* G 10 2HO' G 10 3.272 0.181 9.383 105 H1* G 10 H1' G 10 1.842 2.343 10.161 106 H8 G 10 H8 G 10 1.989 2.746 13.983 107 H1 G 10 H1 G 10 5.757 6.765 10.702 108 1H2 G 10 H21 G 10 5.919 6.101 8.592 109 2H2 G 10 H22 G 10 4.894 4.838 7.945 110 1H5* U 11 H5' U 11 4.531 -2.572 10.097 111 2H5* U 11 H5'' U 11 5.816 -3.239 11.125 112 H4* U 11 H4' U 11 6.431 -1.864 8.963 113 H3* U 11 H3' U 11 7.803 -1.516 11.671 114 H2* U 11 H2' U 11 9.228 0.100 10.545 115 2HO* U 11 2HO' U 11 8.153 -0.137 8.029 116 H1* U 11 H1' U 11 7.216 1.322 9.093 117 H3 U 11 H3 U 11 8.600 4.255 12.346 118 H5 U 11 H5 U 11 5.877 1.669 14.273 119 H6 U 11 H6 U 11 5.895 0.288 12.275 120 1H5* C 12 H5' C 12 10.763 -2.757 9.080 121 2H5* C 12 H5'' C 12 11.569 -4.305 9.408 122 H4* C 12 H4' C 12 13.351 -2.795 9.187 123 H3* C 12 H3' C 12 12.650 -3.085 12.146 124 H2* C 12 H2' C 12 14.379 -1.481 12.650 125 2HO* C 12 2HO' C 12 15.202 -1.425 9.939 126 H1* C 12 H1' C 12 13.852 0.254 10.553 127 1H4 C 12 H41 C 12 10.707 2.525 15.607 128 2H4 C 12 H42 C 12 9.309 1.553 15.205 129 H5 C 12 H5 C 12 9.360 -0.162 13.436 130 H6 C 12 H6 C 12 10.731 -1.176 11.684 131 1H5* U 13 H5' U 13 16.742 -3.906 13.236 132 2H5* U 13 H5'' U 13 16.368 -4.947 14.625 133 H4* U 13 H4' U 13 17.210 -2.494 15.029 134 H3* U 13 H3' U 13 14.837 -3.773 16.482 135 H2* U 13 H2' U 13 14.642 -1.697 17.727 136 2HO* U 13 2HO' U 13 17.205 -1.239 16.606 137 H1* U 13 H1' U 13 14.903 -0.034 15.554 138 H3 U 13 H3 U 13 10.439 -0.144 16.706 139 H5 U 13 H5 U 13 11.041 -3.491 14.212 140 H6 U 13 H6 U 13 13.430 -3.052 14.327 141 1H5* U 14 H5' U 14 19.228 -3.360 19.462 142 2H5* U 14 H5'' U 14 18.437 -4.142 20.837 143 H4* U 14 H4' U 14 19.703 -2.505 21.879 144 H3* U 14 H3' U 14 16.968 -1.896 22.018 145 H2* U 14 H2' U 14 16.986 -0.092 20.414 146 2HO* U 14 2HO' U 14 17.156 1.799 21.578 147 H1* U 14 H1' U 14 19.770 0.731 21.328 148 H3 U 14 H3 U 14 20.165 3.630 17.863 149 H5 U 14 H5 U 14 17.744 0.565 16.258 150 H6 U 14 H6 U 14 17.875 -0.559 18.397 151 1H5* C 15 H5' C 15 16.573 1.965 23.687 152 2H5* C 15 H5'' C 15 15.779 1.420 25.177 153 H4* C 15 H4' C 15 14.504 2.715 23.095 154 H3* C 15 H3' C 15 13.522 1.861 25.510 155 H2* C 15 H2' C 15 13.460 -0.523 24.825 156 2HO* C 15 2HO' C 15 10.891 0.154 23.941 157 H1* C 15 H1' C 15 12.056 0.387 22.280 158 1H4 C 15 H41 C 15 13.123 -5.998 22.076 159 2H4 C 15 H42 C 15 14.586 -5.637 21.186 160 H5 C 15 H5 C 15 15.454 -3.337 20.977 161 H6 C 15 H6 C 15 14.965 -0.992 21.358 162 1H5* G 16 H5' G 16 12.114 6.278 22.434 163 2H5* G 16 H5'' G 16 12.581 5.642 20.843 164 H4* G 16 H4' G 16 14.321 6.673 23.078 165 H3* G 16 H3' G 16 14.244 7.071 20.044 166 H2* G 16 H2' G 16 16.596 7.634 20.195 167 2HO* G 16 2HO' G 16 17.397 8.422 22.008 168 H1* G 16 H1' G 16 17.264 5.550 21.862 169 H8 G 16 H8 G 16 18.120 6.159 18.966 170 H1 G 16 H1 G 16 14.209 1.207 17.822 171 1H2 G 16 H21 G 16 12.798 0.944 19.513 172 2H2 G 16 H22 G 16 12.969 1.844 21.005 173 1H5* G 17 H5' G 17 15.836 11.559 19.132 174 2H5* G 17 H5'' G 17 14.399 11.650 18.100 175 H4* G 17 H4' G 17 16.854 10.735 17.261 176 H3* G 17 H3' G 17 14.066 9.976 16.224 177 H2* G 17 H2' G 17 15.227 8.522 14.653 178 2HO* G 17 2HO' G 17 17.740 9.323 15.659 179 H1* G 17 H1' G 17 16.893 7.403 16.522 180 H8 G 17 H8 G 17 13.566 8.338 18.096 181 H1 G 17 H1 G 17 13.389 2.788 14.888 182 1H2 G 17 H21 G 17 15.238 2.538 13.706 183 2H2 G 17 H22 G 17 16.584 3.649 13.836 184 1H5* A 18 H5' A 18 16.183 10.541 13.322 185 2H5* A 18 H5'' A 18 15.830 11.511 11.878 186 H4* A 18 H4' A 18 16.133 9.282 11.113 187 H3* A 18 H3' A 18 13.141 9.910 11.347 188 H2* A 18 H2' A 18 12.753 7.697 10.448 189 2HO* A 18 2HO' A 18 15.473 7.160 10.058 190 H1* A 18 H1' A 18 14.743 6.423 11.907 191 H8 A 18 H8 A 18 12.995 8.938 14.148 192 1H6 A 18 H61 A 18 8.760 4.534 15.138 193 2H6 A 18 H62 A 18 9.262 6.157 15.551 194 H2 A 18 H2 A 18 11.366 3.199 11.759 195 1H5* C 19 H5' C 19 13.705 8.112 8.021 196 2H5* C 19 H5'' C 19 13.233 8.909 6.508 197 H4* C 19 H4' C 19 12.316 6.683 6.501 198 H3* C 19 H3' C 19 10.179 8.793 7.058 199 H2* C 19 H2' C 19 8.600 6.939 7.018 200 2HO* C 19 2HO' C 19 10.163 4.834 6.543 201 H1* C 19 H1' C 19 10.149 5.196 8.497 202 1H4 C 19 H41 C 19 6.410 8.044 12.779 203 2H4 C 19 H42 C 19 7.478 9.428 12.859 204 H5 C 19 H5 C 19 9.528 9.581 11.490 205 H6 C 19 H6 C 19 10.768 8.551 9.659 206 1H5* C 20 H5' C 20 9.371 7.163 3.067 207 2H5* C 20 H5'' C 20 8.963 8.390 1.849 208 H4* C 20 H4' C 20 7.149 6.756 2.084 209 H3* C 20 H3' C 20 6.562 9.587 3.070 210 H2* C 20 H2' C 20 4.382 8.864 3.732 211 2HO* C 20 2HO' C 20 4.897 6.866 1.801 212 H1* C 20 H1' C 20 5.071 6.246 4.509 213 1H4 C 20 H41 C 20 4.237 9.481 9.916 214 2H4 C 20 H42 C 20 5.860 10.131 9.826 215 H5 C 20 H5 C 20 7.386 9.595 7.957 216 H6 C 20 H6 C 20 7.551 8.523 5.768 217 1H5* G 21 H5' G 21 3.258 8.946 0.584 218 2H5* G 21 H5'' G 21 3.209 10.203 -0.671 219 H4* G 21 H4' G 21 1.129 10.521 0.287 220 H3* G 21 H3' G 21 3.029 12.205 1.995 221 H2* G 21 H2' G 21 1.162 12.738 3.398 222 2HO* G 21 2HO' G 21 -0.100 12.721 1.086 223 H1* G 21 H1' G 21 -0.155 10.254 3.198 224 H8 G 21 H8 G 21 3.589 11.050 4.035 225 H1 G 21 H1 G 21 -0.083 9.196 8.960 226 1H2 G 21 H21 G 21 -2.138 8.741 8.243 227 2H2 G 21 H22 G 21 -2.639 9.087 6.603 228 1H5* G 22 H5' G 22 0.015 14.648 -0.807 229 2H5* G 22 H5'' G 22 0.666 16.274 -1.092 230 H4* G 22 H4' G 22 -1.726 16.341 -0.494 231 H3* G 22 H3' G 22 0.240 17.571 1.495 232 H2* G 22 H2' G 22 -1.631 18.120 2.918 233 2HO* G 22 2HO' G 22 -3.157 18.905 1.581 234 H1* G 22 H1' G 22 -3.006 15.750 2.628 235 H8 G 22 H8 G 22 0.679 14.908 2.682 236 H1 G 22 H1 G 22 -1.757 16.089 8.505 237 1H2 G 22 H21 G 22 -3.775 17.002 8.311 238 2H2 G 22 H22 G 22 -4.564 17.181 6.760 239 1H5* C 23 H5' C 23 -2.218 21.425 0.751 240 2H5* C 23 H5'' C 23 -0.977 22.592 1.250 241 H4* C 23 H4' C 23 -3.159 22.168 2.726 242 H3* C 23 H3' C 23 -0.315 22.619 3.759 243 H2* C 23 H2' C 23 -1.167 22.327 5.991 244 2HO* C 23 2HO' C 23 -3.075 23.693 5.381 245 H1* C 23 H1' C 23 -2.968 20.280 5.417 246 1H4 C 23 H41 C 23 2.210 17.436 7.791 247 2H4 C 23 H42 C 23 2.982 17.450 6.219 248 H5 C 23 H5 C 23 1.884 18.410 4.229 249 H6 C 23 H6 C 23 -0.027 19.717 3.454 250 1H5* U 24 H5' U 24 -2.333 26.232 5.527 251 2H5* U 24 H5'' U 24 -1.047 27.444 5.693 252 H4* U 24 H4' U 24 -2.035 26.344 7.842 253 H3* U 24 H3' U 24 0.952 26.674 7.285 254 H2* U 24 H2' U 24 1.412 25.546 9.345 255 2HO* U 24 2HO' U 24 -0.869 26.793 10.045 256 H1* U 24 H1' U 24 -0.724 23.728 9.275 257 H3 U 24 H3 U 24 3.325 21.516 9.201 258 H5 U 24 H5 U 24 2.427 22.437 5.182 259 H6 U 24 H6 U 24 0.599 23.822 5.987 260 1H5* U 25 H5' U 25 -0.108 28.856 11.463 261 2H5* U 25 H5'' U 25 1.235 30.012 11.584 262 H4* U 25 H4' U 25 0.844 28.261 13.502 263 H3* U 25 H3' U 25 3.542 28.995 12.280 264 H2* U 25 H2' U 25 4.590 27.334 13.671 265 2HO* U 25 2HO' U 25 3.115 26.269 15.297 266 H1* U 25 H1' U 25 2.671 25.360 13.413 267 H3 U 25 H3 U 25 6.371 24.041 11.026 268 H5 U 25 H5 U 25 4.254 26.622 8.448 269 H6 U 25 H6 U 25 2.797 27.168 10.314 270 1H5* C 26 H5' C 26 4.803 28.533 15.790 271 2H5* C 26 H5'' C 26 4.968 30.079 16.647 272 H4* C 26 H4' C 26 6.968 28.974 17.159 273 H3* C 26 H3' C 26 7.456 30.754 14.720 274 H2* C 26 H2' C 26 9.697 29.915 14.621 275 2HO* C 26 2HO' C 26 9.888 30.251 16.991 276 H1* C 26 H1' C 26 9.146 27.285 15.482 277 1H4 C 26 H41 C 26 10.034 26.972 9.182 278 2H4 C 26 H42 C 26 8.384 27.474 8.891 279 H5 C 26 H5 C 26 6.828 27.997 10.728 280 H6 C 26 H6 C 26 6.644 28.331 13.137 281 1H5* C 27 H5' C 27 10.089 34.361 14.950 282 2H5* C 27 H5'' C 27 9.731 33.089 13.765 283 H4* C 27 H4' C 27 12.358 33.390 15.263 284 H3* C 27 H3' C 27 11.537 34.178 12.433 285 H2* C 27 H2' C 27 13.745 33.587 11.706 286 2HO* C 27 2HO' C 27 15.247 34.119 13.111 287 H1* C 27 H1' C 27 13.878 31.230 13.140 288 1H4 C 27 H41 C 27 11.536 30.039 7.277 289 2H4 C 27 H42 C 27 10.012 29.645 8.041 290 H5 C 27 H5 C 27 9.538 30.216 10.390 291 H6 C 27 H6 C 27 10.514 31.046 12.466 292 H3T C 27 H3T C 27 13.364 35.710 13.162 293 1HN1 NCO 28 1HN1 NCO 28 3.707 15.580 6.641 294 2HN1 NCO 28 2HN1 NCO 28 3.556 15.746 8.252 295 3HN1 NCO 28 3HN1 NCO 28 4.751 16.517 7.463 296 1HN2 NCO 28 1HN2 NCO 28 7.147 12.589 8.898 297 2HN2 NCO 28 2HN2 NCO 28 6.090 11.649 8.095 298 3HN2 NCO 28 3HN2 NCO 28 7.277 12.411 7.286 299 1HN3 NCO 28 1HN3 NCO 28 3.825 13.990 9.753 300 2HN3 NCO 28 2HN3 NCO 28 3.286 12.973 8.603 301 3HN3 NCO 28 3HN3 NCO 28 4.515 12.529 9.573 302 1HN4 NCO 28 1HN4 NCO 28 4.829 13.466 5.379 303 2HN4 NCO 28 2HN4 NCO 28 4.673 12.141 6.311 304 3HN4 NCO 28 3HN4 NCO 28 3.507 13.275 6.306 305 1HN5 NCO 28 1HN5 NCO 28 7.561 15.184 6.945 306 2HN5 NCO 28 2HN5 NCO 28 7.014 14.177 5.790 307 3HN5 NCO 28 3HN5 NCO 28 6.333 15.642 5.981 308 1HN6 NCO 28 1HN6 NCO 28 7.338 14.890 9.242 309 2HN6 NCO 28 2HN6 NCO 28 6.172 16.024 9.239 310 3HN6 NCO 28 3HN6 NCO 28 6.015 14.699 10.169 Start of MODEL 6 1 1H5* G 1 H5' G 1 14.627 29.450 0.814 2 2H5* G 1 H5'' G 1 13.831 28.021 0.124 3 H4* G 1 H4' G 1 15.163 27.616 2.242 4 H3* G 1 H3' G 1 12.210 26.878 2.053 5 H2* G 1 H2' G 1 12.202 26.253 4.334 6 2HO* G 1 2HO' G 1 15.002 25.977 3.918 7 H1* G 1 H1' G 1 14.119 28.073 5.297 8 H8 G 1 H8 G 1 10.627 27.855 3.635 9 H1 G 1 H1 G 1 11.094 31.948 8.560 10 1H2 G 1 H21 G 1 13.225 32.171 9.156 11 2H2 G 1 H22 G 1 14.481 31.159 8.480 12 H5T G 1 H5T G 1 11.935 28.761 1.365 13 1H5* G 2 H5' G 2 15.670 23.172 2.722 14 2H5* G 2 H5'' G 2 14.713 21.745 3.170 15 H4* G 2 H4' G 2 16.708 22.572 4.708 16 H3* G 2 H3' G 2 13.987 21.540 5.628 17 H2* G 2 H2' G 2 14.588 22.048 7.904 18 2HO* G 2 2HO' G 2 16.874 21.236 7.298 19 H1* G 2 H1' G 2 15.793 24.483 7.443 20 H8 G 2 H8 G 2 12.875 24.206 5.074 21 H1 G 2 H1 G 2 11.168 25.815 11.047 22 1H2 G 2 H21 G 2 12.910 25.634 12.412 23 2H2 G 2 H22 G 2 14.428 24.942 11.883 24 1H5* A 3 H5' A 3 16.604 19.786 8.667 25 2H5* A 3 H5'' A 3 16.190 18.062 8.568 26 H4* A 3 H4' A 3 15.913 18.864 10.856 27 H3* A 3 H3' A 3 13.322 18.192 9.378 28 H2* A 3 H2' A 3 12.103 18.814 11.364 29 2HO* A 3 2HO' A 3 14.545 18.203 12.516 30 H1* A 3 H1' A 3 13.567 21.070 11.983 31 H8 A 3 H8 A 3 12.975 20.393 8.220 32 1H6 A 3 H61 A 3 7.946 23.948 8.886 33 2H6 A 3 H62 A 3 8.996 23.153 7.735 34 H2 A 3 H2 A 3 9.752 23.357 12.925 35 1H5* A 4 H5' A 4 13.475 16.939 13.558 36 2H5* A 4 H5'' A 4 12.547 15.445 13.795 37 H4* A 4 H4' A 4 11.885 17.554 15.162 38 H3* A 4 H3' A 4 9.884 15.831 13.619 39 H2* A 4 H2' A 4 8.143 17.316 14.367 40 2HO* A 4 2HO' A 4 8.876 19.020 15.970 41 H1* A 4 H1' A 4 9.557 19.691 14.078 42 H8 A 4 H8 A 4 10.286 17.363 11.156 43 1H6 A 4 H61 A 4 5.095 19.584 8.599 44 2H6 A 4 H62 A 4 6.566 18.685 8.304 45 H2 A 4 H2 A 4 5.318 21.086 12.801 46 1H5* G 5 H5' G 5 8.401 17.149 17.322 47 2H5* G 5 H5'' G 5 7.440 15.906 18.148 48 H4* G 5 H4' G 5 6.269 18.127 17.684 49 H3* G 5 H3' G 5 5.093 15.472 16.723 50 H2* G 5 H2' G 5 3.275 16.694 15.756 51 2HO* G 5 2HO' G 5 4.018 19.123 16.962 52 H1* G 5 H1' G 5 4.732 18.987 14.996 53 H8 G 5 H8 G 5 6.453 15.756 13.951 54 H1 G 5 H1 G 5 1.820 17.681 9.950 55 1H2 G 5 H21 G 5 0.621 19.293 10.898 56 2H2 G 5 H22 G 5 1.092 20.016 12.420 57 1H5* U 6 H5' U 6 1.682 17.482 17.429 58 2H5* U 6 H5'' U 6 0.689 16.440 18.468 59 H4* U 6 H4' U 6 -0.406 16.898 16.296 60 H3* U 6 H3' U 6 0.425 14.028 16.891 61 H2* U 6 H2' U 6 -0.126 13.395 14.685 62 2HO* U 6 2HO' U 6 -2.302 13.878 14.904 63 H1* U 6 H1' U 6 -0.143 16.114 13.566 64 H3 U 6 H3 U 6 1.973 13.916 10.188 65 H5 U 6 H5 U 6 4.475 13.266 13.523 66 H6 U 6 H6 U 6 2.804 14.367 14.900 67 1H5* U 7 H5' U 7 -1.266 11.150 18.786 68 2H5* U 7 H5'' U 7 0.214 11.633 19.641 69 H4* U 7 H4' U 7 -0.152 11.719 16.625 70 H3* U 7 H3' U 7 1.144 9.612 18.421 71 H2* U 7 H2' U 7 2.951 9.462 16.889 72 2HO* U 7 2HO' U 7 1.665 8.980 15.106 73 H1* U 7 H1' U 7 2.743 12.114 15.792 74 H3 U 7 H3 U 7 5.020 11.560 20.556 75 H5 U 7 H5 U 7 7.209 12.124 16.994 76 H6 U 7 H6 U 7 5.111 11.998 15.773 77 1H5* C 8 H5' C 8 -1.880 10.194 16.363 78 2H5* C 8 H5'' C 8 -3.554 9.869 16.846 79 H4* C 8 H4' C 8 -4.144 9.307 14.725 80 H3* C 8 H3' C 8 -1.537 7.700 14.579 81 H2* C 8 H2' C 8 -1.824 7.718 12.191 82 2HO* C 8 2HO' C 8 -3.781 7.761 11.298 83 H1* C 8 H1' C 8 -2.952 10.305 12.030 84 1H4 C 8 H41 C 8 3.004 10.804 9.853 85 2H4 C 8 H42 C 8 3.601 11.070 11.476 86 H5 C 8 H5 C 8 2.179 10.788 13.460 87 H6 C 8 H6 C 8 -0.079 10.296 14.239 88 1H5* G 9 H5' G 9 -4.032 5.883 11.789 89 2H5* G 9 H5'' G 9 -4.419 4.278 12.439 90 H4* G 9 H4' G 9 -3.854 3.781 10.233 91 H3* G 9 H3' G 9 -1.267 3.570 11.862 92 H2* G 9 H2' G 9 -0.148 2.999 9.805 93 2HO* G 9 2HO' G 9 -2.748 2.754 8.641 94 H1* G 9 H1' G 9 -1.523 4.799 8.173 95 H8 G 9 H8 G 9 -0.375 5.990 11.677 96 H1 G 9 H1 G 9 3.814 6.992 6.924 97 1H2 G 9 H21 G 9 3.098 6.015 5.060 98 2H2 G 9 H22 G 9 1.547 5.213 4.974 99 1H5* G 10 H5' G 10 -1.231 0.117 9.267 100 2H5* G 10 H5'' G 10 -0.715 -1.247 10.278 101 H4* G 10 H4' G 10 0.775 -1.007 8.361 102 H3* G 10 H3' G 10 2.055 -0.184 11.025 103 H2* G 10 H2' G 10 4.099 0.107 9.765 104 2HO* G 10 2HO' G 10 2.680 -1.330 7.754 105 H1* G 10 H1' G 10 2.918 1.330 7.570 106 H8 G 10 H8 G 10 1.642 2.264 11.111 107 H1 G 10 H1 G 10 6.396 5.928 8.844 108 1H2 G 10 H21 G 10 7.218 5.038 6.981 109 2H2 G 10 H22 G 10 6.440 3.685 6.188 110 1H5* U 11 H5' U 11 4.794 -3.970 9.717 111 2H5* U 11 H5'' U 11 5.647 -4.129 11.265 112 H4* U 11 H4' U 11 6.939 -3.457 9.033 113 H3* U 11 H3' U 11 7.451 -2.222 11.787 114 H2* U 11 H2' U 11 9.264 -1.033 10.667 115 2HO* U 11 2HO' U 11 10.231 -2.402 9.315 116 H1* U 11 H1' U 11 7.796 -0.390 8.407 117 H3 U 11 H3 U 11 8.318 3.518 10.746 118 H5 U 11 H5 U 11 5.218 1.470 12.751 119 H6 U 11 H6 U 11 5.692 -0.461 11.354 120 1H5* C 12 H5' C 12 10.839 -3.979 10.727 121 2H5* C 12 H5'' C 12 11.647 -5.231 11.694 122 H4* C 12 H4' C 12 13.289 -3.570 11.479 123 H3* C 12 H3' C 12 11.791 -3.109 14.105 124 H2* C 12 H2' C 12 13.232 -1.211 14.486 125 2HO* C 12 2HO' C 12 15.218 -1.182 13.704 126 H1* C 12 H1' C 12 13.216 -0.269 11.866 127 1H4 C 12 H41 C 12 8.771 3.053 14.997 128 2H4 C 12 H42 C 12 7.581 1.801 14.708 129 H5 C 12 H5 C 12 8.176 -0.382 13.721 130 H6 C 12 H6 C 12 9.990 -1.692 12.740 131 1H5* U 13 H5' U 13 15.419 -2.693 16.252 132 2H5* U 13 H5'' U 13 14.993 -3.650 17.685 133 H4* U 13 H4' U 13 15.231 -1.036 17.867 134 H3* U 13 H3' U 13 12.979 -2.688 19.110 135 H2* U 13 H2' U 13 12.079 -0.626 19.984 136 2HO* U 13 2HO' U 13 13.265 1.212 20.109 137 H1* U 13 H1' U 13 12.391 0.864 17.698 138 H3 U 13 H3 U 13 7.980 -0.350 18.566 139 H5 U 13 H5 U 13 9.542 -3.171 15.842 140 H6 U 13 H6 U 13 11.747 -2.231 16.253 141 1H5* U 14 H5' U 14 16.853 -0.739 22.307 142 2H5* U 14 H5'' U 14 15.946 -1.052 23.794 143 H4* U 14 H4' U 14 17.054 0.935 24.276 144 H3* U 14 H3' U 14 14.295 1.304 24.081 145 H2* U 14 H2' U 14 14.262 2.383 21.925 146 2HO* U 14 2HO' U 14 15.188 4.477 23.623 147 H1* U 14 H1' U 14 16.891 3.799 22.492 148 H3 U 14 H3 U 14 17.186 5.033 18.130 149 H5 U 14 H5 U 14 15.252 1.282 17.938 150 H6 U 14 H6 U 14 15.367 1.180 20.346 151 1H5* C 15 H5' C 15 13.401 5.421 24.132 152 2H5* C 15 H5'' C 15 12.616 5.395 25.722 153 H4* C 15 H4' C 15 11.277 5.657 23.335 154 H3* C 15 H3' C 15 10.314 5.575 25.915 155 H2* C 15 H2' C 15 10.495 3.119 26.099 156 2HO* C 15 2HO' C 15 8.003 2.842 25.086 157 H1* C 15 H1' C 15 9.164 2.925 23.366 158 1H4 C 15 H41 C 15 10.852 -2.973 25.426 159 2H4 C 15 H42 C 15 12.369 -2.752 24.583 160 H5 C 15 H5 C 15 13.010 -0.595 23.578 161 H6 C 15 H6 C 15 12.267 1.661 23.083 162 1H5* G 16 H5' G 16 9.200 8.737 21.706 163 2H5* G 16 H5'' G 16 9.688 7.642 20.397 164 H4* G 16 H4' G 16 11.387 9.227 22.306 165 H3* G 16 H3' G 16 11.547 8.541 19.319 166 H2* G 16 H2' G 16 13.918 8.991 19.487 167 2HO* G 16 2HO' G 16 14.764 10.131 21.148 168 H1* G 16 H1' G 16 14.299 7.582 21.820 169 H8 G 16 H8 G 16 15.425 7.111 19.024 170 H1 G 16 H1 G 16 11.060 2.413 19.023 171 1H2 G 16 H21 G 16 9.527 2.789 20.578 172 2H2 G 16 H22 G 16 9.667 4.116 21.712 173 1H5* G 17 H5' G 17 13.320 11.380 19.355 174 2H5* G 17 H5'' G 17 13.590 12.693 18.198 175 H4* G 17 H4' G 17 15.130 10.997 17.601 176 H3* G 17 H3' G 17 12.685 10.832 15.761 177 H2* G 17 H2' G 17 13.871 9.065 14.600 178 2HO* G 17 2HO' G 17 15.995 10.447 15.517 179 H1* G 17 H1' G 17 14.806 7.786 16.876 180 H8 G 17 H8 G 17 11.262 9.294 16.987 181 H1 G 17 H1 G 17 11.529 3.166 15.126 182 1H2 G 17 H21 G 17 13.642 2.565 14.803 183 2H2 G 17 H22 G 17 14.975 3.607 15.248 184 1H5* A 18 H5' A 18 15.861 9.968 13.407 185 2H5* A 18 H5'' A 18 15.950 11.180 12.115 186 H4* A 18 H4' A 18 16.041 9.098 11.002 187 H3* A 18 H3' A 18 13.144 10.105 10.947 188 H2* A 18 H2' A 18 12.645 8.147 9.632 189 2HO* A 18 2HO' A 18 14.229 7.024 8.558 190 H1* A 18 H1' A 18 14.308 6.396 11.048 191 H8 A 18 H8 A 18 12.140 8.887 13.076 192 1H6 A 18 H61 A 18 7.989 4.302 13.282 193 2H6 A 18 H62 A 18 8.322 5.956 13.746 194 H2 A 18 H2 A 18 11.295 3.042 10.547 195 1H5* C 19 H5' C 19 14.418 8.353 6.784 196 2H5* C 19 H5'' C 19 13.494 9.446 5.734 197 H4* C 19 H4' C 19 13.050 6.936 5.479 198 H3* C 19 H3' C 19 10.741 8.867 6.037 199 H2* C 19 H2' C 19 9.301 6.937 5.793 200 2HO* C 19 2HO' C 19 11.038 4.999 5.150 201 H1* C 19 H1' C 19 10.986 5.131 7.095 202 1H4 C 19 H41 C 19 6.658 6.855 11.452 203 2H4 C 19 H42 C 19 7.440 8.402 11.692 204 H5 C 19 H5 C 19 9.247 9.200 10.211 205 H6 C 19 H6 C 19 10.739 8.571 8.386 206 1H5* C 20 H5' C 20 10.076 8.246 1.206 207 2H5* C 20 H5'' C 20 9.483 9.894 0.912 208 H4* C 20 H4' C 20 7.905 7.993 0.278 209 H3* C 20 H3' C 20 7.038 10.215 2.194 210 H2* C 20 H2' C 20 4.876 9.145 2.330 211 2HO* C 20 2HO' C 20 5.141 7.026 0.731 212 H1* C 20 H1' C 20 5.808 6.559 2.561 213 1H4 C 20 H41 C 20 5.024 8.851 8.462 214 2H4 C 20 H42 C 20 6.692 9.377 8.496 215 H5 C 20 H5 C 20 8.208 9.041 6.577 216 H6 C 20 H6 C 20 8.330 8.360 4.237 217 1H5* G 21 H5' G 21 3.712 9.760 -0.133 218 2H5* G 21 H5'' G 21 3.315 11.313 -0.897 219 H4* G 21 H4' G 21 1.330 10.655 0.200 220 H3* G 21 H3' G 21 2.841 12.609 2.008 221 H2* G 21 H2' G 21 0.993 12.394 3.543 222 2HO* G 21 2HO' G 21 -0.313 11.551 1.198 223 H1* G 21 H1' G 21 0.581 9.659 3.175 224 H8 G 21 H8 G 21 4.186 11.052 3.514 225 H1 G 21 H1 G 21 1.403 9.240 9.008 226 1H2 G 21 H21 G 21 -0.691 8.585 8.614 227 2H2 G 21 H22 G 21 -1.439 8.792 7.048 228 1H5* G 22 H5' G 22 -0.738 15.203 -0.185 229 2H5* G 22 H5'' G 22 -0.134 16.865 -0.025 230 H4* G 22 H4' G 22 -2.446 16.394 0.951 231 H3* G 22 H3' G 22 -0.208 17.627 2.629 232 H2* G 22 H2' G 22 -1.737 17.693 4.498 233 2HO* G 22 2HO' G 22 -3.504 18.090 2.612 234 H1* G 22 H1' G 22 -2.840 15.193 4.129 235 H8 G 22 H8 G 22 0.741 14.683 3.225 236 H1 G 22 H1 G 22 -0.112 15.362 9.557 237 1H2 G 22 H21 G 22 -2.179 16.069 9.970 238 2H2 G 22 H22 G 22 -3.293 16.475 8.684 239 1H5* C 23 H5' C 23 -3.223 20.936 3.206 240 2H5* C 23 H5'' C 23 -2.137 22.300 3.543 241 H4* C 23 H4' C 23 -3.649 21.283 5.460 242 H3* C 23 H3' C 23 -0.710 22.088 5.765 243 H2* C 23 H2' C 23 -0.872 21.395 8.067 244 2HO* C 23 2HO' C 23 -3.040 22.480 8.182 245 H1* C 23 H1' C 23 -2.481 19.159 7.631 246 1H4 C 23 H41 C 23 3.484 17.007 8.223 247 2H4 C 23 H42 C 23 3.801 17.321 6.531 248 H5 C 23 H5 C 23 2.091 18.278 5.033 249 H6 C 23 H6 C 23 -0.117 19.314 4.950 250 1H5* U 24 H5' U 24 -2.616 25.246 8.444 251 2H5* U 24 H5'' U 24 -1.514 26.633 8.329 252 H4* U 24 H4' U 24 -1.675 25.386 10.589 253 H3* U 24 H3' U 24 0.982 26.014 9.209 254 H2* U 24 H2' U 24 2.108 24.932 11.035 255 2HO* U 24 2HO' U 24 0.130 25.985 12.406 256 H1* U 24 H1' U 24 0.273 22.864 11.417 257 H3 U 24 H3 U 24 4.349 21.244 9.979 258 H5 U 24 H5 U 24 2.153 22.150 6.491 259 H6 U 24 H6 U 24 0.506 23.245 7.904 260 1H5* U 25 H5' U 25 0.720 27.605 13.449 261 2H5* U 25 H5'' U 25 1.950 28.849 13.754 262 H4* U 25 H4' U 25 1.985 26.604 15.126 263 H3* U 25 H3' U 25 4.423 27.980 13.899 264 H2* U 25 H2' U 25 5.786 26.165 14.722 265 2HO* U 25 2HO' U 25 3.802 26.071 16.568 266 H1* U 25 H1' U 25 4.073 24.110 14.048 267 H3 U 25 H3 U 25 7.651 24.098 11.152 268 H5 U 25 H5 U 25 4.883 26.822 9.511 269 H6 U 25 H6 U 25 3.598 26.637 11.567 270 1H5* C 26 H5' C 26 6.179 27.096 17.641 271 2H5* C 26 H5'' C 26 6.573 28.682 18.331 272 H4* C 26 H4' C 26 8.556 27.251 18.293 273 H3* C 26 H3' C 26 8.594 29.616 16.358 274 H2* C 26 H2' C 26 10.744 28.897 15.585 275 2HO* C 26 2HO' C 26 11.476 26.909 17.128 276 H1* C 26 H1' C 26 10.311 26.123 15.778 277 1H4 C 26 H41 C 26 9.685 27.509 9.596 278 2H4 C 26 H42 C 26 8.076 28.147 9.855 279 H5 C 26 H5 C 26 7.023 28.179 12.083 280 H6 C 26 H6 C 26 7.411 27.827 14.466 281 1H5* C 27 H5' C 27 11.042 33.452 17.155 282 2H5* C 27 H5'' C 27 10.088 32.420 16.070 283 H4* C 27 H4' C 27 13.107 32.245 16.341 284 H3* C 27 H3' C 27 11.389 33.817 14.371 285 H2* C 27 H2' C 27 12.986 33.296 12.662 286 2HO* C 27 2HO' C 27 14.684 33.342 14.657 287 H1* C 27 H1' C 27 13.267 30.636 13.349 288 1H4 C 27 H41 C 27 8.623 31.097 8.958 289 2H4 C 27 H42 C 27 7.441 30.888 10.230 290 H5 C 27 H5 C 27 8.086 30.684 12.599 291 H6 C 27 H6 C 27 9.943 30.856 14.172 292 H3T C 27 H3T C 27 13.701 34.875 14.596 293 1HN1 NCO 28 1HN1 NCO 28 5.326 15.869 6.723 294 2HN1 NCO 28 2HN1 NCO 28 6.256 15.423 7.981 295 3HN1 NCO 28 3HN1 NCO 28 6.942 16.038 6.642 296 1HN2 NCO 28 1HN2 NCO 28 7.394 11.335 5.688 297 2HN2 NCO 28 2HN2 NCO 28 5.779 11.163 5.774 298 3HN2 NCO 28 3HN2 NCO 28 6.459 11.780 4.433 299 1HN3 NCO 28 1HN3 NCO 28 7.480 15.165 4.540 300 2HN3 NCO 28 2HN3 NCO 28 8.633 14.360 5.357 301 3HN3 NCO 28 3HN3 NCO 28 7.841 13.630 4.139 302 1HN4 NCO 28 1HN4 NCO 28 7.485 12.531 8.223 303 2HN4 NCO 28 2HN4 NCO 28 8.605 12.769 7.067 304 3HN4 NCO 28 3HN4 NCO 28 8.120 14.012 7.997 305 1HN5 NCO 28 1HN5 NCO 28 4.878 13.571 8.277 306 2HN5 NCO 28 2HN5 NCO 28 4.085 12.843 7.058 307 3HN5 NCO 28 3HN5 NCO 28 5.238 12.036 7.873 308 1HN6 NCO 28 1HN6 NCO 28 5.232 14.671 4.191 309 2HN6 NCO 28 2HN6 NCO 28 4.596 13.191 4.419 310 3HN6 NCO 28 3HN6 NCO 28 4.113 14.435 5.348 Start of MODEL 7 1 1H5* G 1 H5' G 1 16.624 26.555 0.470 2 2H5* G 1 H5'' G 1 15.678 25.112 0.057 3 H4* G 1 H4' G 1 16.551 25.162 2.420 4 H3* G 1 H3' G 1 13.557 24.943 1.879 5 H2* G 1 H2' G 1 13.123 25.053 4.214 6 2HO* G 1 2HO' G 1 15.095 24.758 5.645 7 H1* G 1 H1' G 1 15.264 26.718 4.967 8 H8 G 1 H8 G 1 12.033 26.609 2.838 9 H1 G 1 H1 G 1 12.843 31.918 6.360 10 1H2 G 1 H21 G 1 14.886 31.936 7.236 11 2H2 G 1 H22 G 1 15.952 30.554 7.118 12 H5T G 1 H5T G 1 14.810 27.231 -0.587 13 1H5* G 2 H5' G 2 16.272 21.558 4.238 14 2H5* G 2 H5'' G 2 15.219 20.219 4.741 15 H4* G 2 H4' G 2 16.845 21.271 6.488 16 H3* G 2 H3' G 2 13.906 20.628 6.967 17 H2* G 2 H2' G 2 14.023 21.650 9.141 18 2HO* G 2 2HO' G 2 15.916 21.871 10.214 19 H1* G 2 H1' G 2 15.552 23.839 8.470 20 H8 G 2 H8 G 2 13.287 23.202 5.537 21 H1 G 2 H1 G 2 10.300 26.061 10.448 22 1H2 G 2 H21 G 2 11.622 26.076 12.234 23 2H2 G 2 H22 G 2 13.150 25.223 12.259 24 1H5* A 3 H5' A 3 15.923 19.084 10.556 25 2H5* A 3 H5'' A 3 14.914 17.765 11.185 26 H4* A 3 H4' A 3 15.133 19.935 12.590 27 H3* A 3 H3' A 3 12.457 18.608 11.931 28 H2* A 3 H2' A 3 11.366 20.364 13.164 29 2HO* A 3 2HO' A 3 13.862 20.449 14.385 30 H1* A 3 H1' A 3 12.995 22.459 12.315 31 H8 A 3 H8 A 3 12.225 20.187 9.376 32 1H6 A 3 H61 A 3 6.977 23.424 8.752 33 2H6 A 3 H62 A 3 7.950 22.134 8.082 34 H2 A 3 H2 A 3 8.840 24.561 12.648 35 1H5* A 4 H5' A 4 12.068 20.241 15.665 36 2H5* A 4 H5'' A 4 11.843 18.912 16.818 37 H4* A 4 H4' A 4 10.152 20.510 17.314 38 H3* A 4 H3' A 4 9.016 18.196 15.665 39 H2* A 4 H2' A 4 6.869 19.282 15.773 40 2HO* A 4 2HO' A 4 6.509 20.989 17.256 41 H1* A 4 H1' A 4 7.787 21.891 15.438 42 H8 A 4 H8 A 4 9.404 19.102 13.286 43 1H6 A 4 H61 A 4 5.156 20.642 9.044 44 2H6 A 4 H62 A 4 6.596 19.699 9.355 45 H2 A 4 H2 A 4 4.305 22.970 12.760 46 1H5* G 5 H5' G 5 6.320 19.650 18.869 47 2H5* G 5 H5'' G 5 5.505 18.225 19.543 48 H4* G 5 H4' G 5 3.990 20.080 18.680 49 H3* G 5 H3' G 5 3.739 17.226 17.605 50 H2* G 5 H2' G 5 1.949 17.991 16.206 51 2HO* G 5 2HO' G 5 1.240 19.299 18.251 52 H1* G 5 H1' G 5 2.979 20.566 15.684 53 H8 G 5 H8 G 5 5.338 17.530 15.303 54 H1 G 5 H1 G 5 2.087 19.160 10.011 55 1H2 G 5 H21 G 5 0.544 20.684 10.511 56 2H2 G 5 H22 G 5 0.466 21.430 12.091 57 1H5* U 6 H5' U 6 -0.180 18.504 17.247 58 2H5* U 6 H5'' U 6 -1.047 17.475 18.405 59 H4* U 6 H4' U 6 -2.115 17.242 16.257 60 H3* U 6 H3' U 6 -0.398 14.832 17.012 61 H2* U 6 H2' U 6 -0.805 13.898 14.875 62 2HO* U 6 2HO' U 6 -2.843 14.760 13.763 63 H1* U 6 H1' U 6 -1.546 16.404 13.563 64 H3 U 6 H3 U 6 1.234 14.615 10.435 65 H5 U 6 H5 U 6 3.708 15.077 13.820 66 H6 U 6 H6 U 6 1.740 15.757 15.074 67 1H5* U 7 H5' U 7 -1.075 11.606 18.932 68 2H5* U 7 H5'' U 7 0.192 12.510 19.785 69 H4* U 7 H4' U 7 -0.179 12.471 16.768 70 H3* U 7 H3' U 7 1.682 10.856 18.577 71 H2* U 7 H2' U 7 3.458 11.248 17.055 72 2HO* U 7 2HO' U 7 1.919 10.440 15.347 73 H1* U 7 H1' U 7 2.462 13.701 15.927 74 H3 U 7 H3 U 7 4.822 13.875 20.682 75 H5 U 7 H5 U 7 6.718 15.071 17.109 76 H6 U 7 H6 U 7 4.750 14.319 15.899 77 1H5* C 8 H5' C 8 -1.395 10.485 16.901 78 2H5* C 8 H5'' C 8 -2.789 9.604 17.554 79 H4* C 8 H4' C 8 -3.546 9.231 15.454 80 H3* C 8 H3' C 8 -0.776 8.027 14.919 81 H2* C 8 H2' C 8 -1.362 8.085 12.587 82 2HO* C 8 2HO' C 8 -4.041 8.755 13.222 83 H1* C 8 H1' C 8 -2.831 10.481 12.688 84 1H4 C 8 H41 C 8 2.777 11.674 9.889 85 2H4 C 8 H42 C 8 3.416 12.215 11.427 86 H5 C 8 H5 C 8 2.249 11.791 13.548 87 H6 C 8 H6 C 8 0.176 10.994 14.555 88 1H5* G 9 H5' G 9 -3.535 4.427 14.073 89 2H5* G 9 H5'' G 9 -2.596 2.985 14.511 90 H4* G 9 H4' G 9 -3.164 3.215 12.053 91 H3* G 9 H3' G 9 -0.241 3.009 12.941 92 H2* G 9 H2' G 9 0.365 3.077 10.605 93 2HO* G 9 2HO' G 9 -1.112 2.646 9.001 94 H1* G 9 H1' G 9 -1.457 5.026 9.850 95 H8 G 9 H8 G 9 -0.162 6.186 13.161 96 H1 G 9 H1 G 9 4.080 6.992 8.409 97 1H2 G 9 H21 G 9 3.373 5.946 6.578 98 2H2 G 9 H22 G 9 1.965 4.907 6.595 99 1H5* G 10 H5' G 10 -0.405 -1.220 10.846 100 2H5* G 10 H5'' G 10 1.033 -1.897 11.639 101 H4* G 10 H4' G 10 1.050 -1.255 9.050 102 H3* G 10 H3' G 10 3.323 -0.820 11.052 103 H2* G 10 H2' G 10 4.592 0.176 9.247 104 2HO* G 10 2HO' G 10 2.825 -0.048 7.207 105 H1* G 10 H1' G 10 2.539 1.686 8.202 106 H8 G 10 H8 G 10 1.914 1.862 11.870 107 H1 G 10 H1 G 10 6.998 5.350 10.098 108 1H2 G 10 H21 G 10 7.634 4.779 8.046 109 2H2 G 10 H22 G 10 6.681 3.696 7.056 110 1H5* U 11 H5' U 11 5.789 -3.879 8.516 111 2H5* U 11 H5'' U 11 6.922 -4.291 9.820 112 H4* U 11 H4' U 11 7.692 -2.825 7.733 113 H3* U 11 H3' U 11 8.515 -2.353 10.638 114 H2* U 11 H2' U 11 9.869 -0.522 9.768 115 2HO* U 11 2HO' U 11 9.579 -2.011 7.434 116 H1* U 11 H1' U 11 7.947 0.475 8.059 117 H3 U 11 H3 U 11 8.538 3.217 11.731 118 H5 U 11 H5 U 11 5.537 0.452 12.806 119 H6 U 11 H6 U 11 6.053 -0.781 10.779 120 1H5* C 12 H5' C 12 11.890 -2.800 8.795 121 2H5* C 12 H5'' C 12 12.997 -4.165 9.061 122 H4* C 12 H4' C 12 14.404 -2.365 9.491 123 H3* C 12 H3' C 12 13.058 -3.066 12.145 124 H2* C 12 H2' C 12 14.248 -1.226 13.148 125 2HO* C 12 2HO' C 12 15.839 -1.480 10.811 126 H1* C 12 H1' C 12 13.951 0.550 11.023 127 1H4 C 12 H41 C 12 9.298 2.056 15.079 128 2H4 C 12 H42 C 12 8.342 0.674 14.588 129 H5 C 12 H5 C 12 9.109 -0.899 12.847 130 H6 C 12 H6 C 12 11.007 -1.555 11.455 131 1H5* U 13 H5' U 13 16.827 -3.617 14.271 132 2H5* U 13 H5'' U 13 16.170 -4.779 15.442 133 H4* U 13 H4' U 13 16.603 -2.228 16.110 134 H3* U 13 H3' U 13 14.157 -3.890 16.942 135 H2* U 13 H2' U 13 13.538 -1.912 18.258 136 2HO* U 13 2HO' U 13 16.225 -1.424 17.898 137 H1* U 13 H1' U 13 13.934 -0.150 16.202 138 H3 U 13 H3 U 13 9.408 -1.095 16.694 139 H5 U 13 H5 U 13 10.906 -3.847 13.873 140 H6 U 13 H6 U 13 13.146 -3.094 14.443 141 1H5* U 14 H5' U 14 17.759 -3.446 20.816 142 2H5* U 14 H5'' U 14 16.811 -4.442 21.932 143 H4* U 14 H4' U 14 17.488 -2.793 23.396 144 H3* U 14 H3' U 14 14.848 -2.396 22.930 145 H2* U 14 H2' U 14 15.203 -1.041 20.906 146 2HO* U 14 2HO' U 14 13.863 0.326 21.872 147 H1* U 14 H1' U 14 17.229 0.628 22.464 148 H3 U 14 H3 U 14 19.941 0.508 18.382 149 H5 U 14 H5 U 14 15.935 1.521 17.557 150 H6 U 14 H6 U 14 15.395 1.000 19.845 151 1H5* C 15 H5' C 15 13.938 1.511 23.810 152 2H5* C 15 H5'' C 15 13.115 1.337 25.373 153 H4* C 15 H4' C 15 11.797 2.265 23.304 154 H3* C 15 H3' C 15 10.766 1.184 25.605 155 H2* C 15 H2' C 15 10.970 -1.153 24.830 156 2HO* C 15 2HO' C 15 8.516 -1.041 23.714 157 H1* C 15 H1' C 15 9.711 -0.269 22.199 158 1H4 C 15 H41 C 15 11.293 -6.425 21.353 159 2H4 C 15 H42 C 15 12.922 -5.919 20.965 160 H5 C 15 H5 C 15 13.702 -3.607 21.318 161 H6 C 15 H6 C 15 13.008 -1.359 21.965 162 1H5* G 16 H5' G 16 9.042 5.517 22.625 163 2H5* G 16 H5'' G 16 9.795 5.006 21.101 164 H4* G 16 H4' G 16 11.013 6.454 23.447 165 H3* G 16 H3' G 16 11.142 6.776 20.399 166 H2* G 16 H2' G 16 13.277 7.857 20.725 167 2HO* G 16 2HO' G 16 13.982 8.364 22.864 168 H1* G 16 H1' G 16 14.254 6.030 22.533 169 H8 G 16 H8 G 16 15.248 6.762 19.754 170 H1 G 16 H1 G 16 12.495 1.175 18.254 171 1H2 G 16 H21 G 16 10.977 0.640 19.781 172 2H2 G 16 H22 G 16 10.809 1.546 21.268 173 1H5* G 17 H5' G 17 12.031 9.861 21.245 174 2H5* G 17 H5'' G 17 11.813 11.444 20.485 175 H4* G 17 H4' G 17 13.717 10.481 19.444 176 H3* G 17 H3' G 17 11.268 10.129 17.637 177 H2* G 17 H2' G 17 12.802 9.180 16.011 178 2HO* G 17 2HO' G 17 15.144 9.183 16.733 179 H1* G 17 H1' G 17 14.186 7.603 17.804 180 H8 G 17 H8 G 17 10.428 8.078 18.416 181 H1 G 17 H1 G 17 11.897 2.997 14.806 182 1H2 G 17 H21 G 17 14.052 2.995 14.334 183 2H2 G 17 H22 G 17 15.140 4.230 14.933 184 1H5* A 18 H5' A 18 14.435 11.190 15.383 185 2H5* A 18 H5'' A 18 14.056 12.418 14.160 186 H4* A 18 H4' A 18 14.990 10.405 13.118 187 H3* A 18 H3' A 18 12.011 10.870 12.550 188 H2* A 18 H2' A 18 12.135 8.944 11.105 189 2HO* A 18 2HO' A 18 13.966 9.251 9.955 190 H1* A 18 H1' A 18 13.820 7.434 12.739 191 H8 A 18 H8 A 18 10.976 9.265 14.583 192 1H6 A 18 H61 A 18 7.584 4.226 13.403 193 2H6 A 18 H62 A 18 7.689 5.691 14.352 194 H2 A 18 H2 A 18 11.487 3.774 11.274 195 1H5* C 19 H5' C 19 13.906 10.791 8.174 196 2H5* C 19 H5'' C 19 12.514 11.501 7.329 197 H4* C 19 H4' C 19 13.264 8.981 6.891 198 H3* C 19 H3' C 19 10.377 9.969 7.110 199 H2* C 19 H2' C 19 9.730 7.673 6.649 200 2HO* C 19 2HO' C 19 12.493 7.246 6.056 201 H1* C 19 H1' C 19 11.619 6.493 8.295 202 1H4 C 19 H41 C 19 6.395 6.991 11.906 203 2H4 C 19 H42 C 19 6.668 8.701 12.158 204 H5 C 19 H5 C 19 8.611 9.875 11.193 205 H6 C 19 H6 C 19 10.487 9.666 9.647 206 1H5* C 20 H5' C 20 10.256 9.195 2.385 207 2H5* C 20 H5'' C 20 9.270 10.624 2.011 208 H4* C 20 H4' C 20 8.272 8.330 1.443 209 H3* C 20 H3' C 20 6.797 10.429 3.093 210 H2* C 20 H2' C 20 4.972 8.891 3.383 211 2HO* C 20 2HO' C 20 4.535 7.399 1.906 212 H1* C 20 H1' C 20 6.465 6.593 3.774 213 1H4 C 20 H41 C 20 5.057 8.859 9.557 214 2H4 C 20 H42 C 20 6.543 9.783 9.576 215 H5 C 20 H5 C 20 8.101 9.799 7.668 216 H6 C 20 H6 C 20 8.418 9.088 5.357 217 1H5* G 21 H5' G 21 3.684 9.116 0.993 218 2H5* G 21 H5'' G 21 3.197 10.371 -0.166 219 H4* G 21 H4' G 21 1.168 9.954 0.874 220 H3* G 21 H3' G 21 2.523 12.096 2.586 221 H2* G 21 H2' G 21 0.616 11.978 4.059 222 2HO* G 21 2HO' G 21 -0.572 10.621 1.854 223 H1* G 21 H1' G 21 0.321 9.223 4.018 224 H8 G 21 H8 G 21 3.864 10.822 4.117 225 H1 G 21 H1 G 21 1.350 9.298 9.823 226 1H2 G 21 H21 G 21 -0.724 8.551 9.564 227 2H2 G 21 H22 G 21 -1.501 8.492 7.998 228 1H5* G 22 H5' G 22 -1.081 14.239 0.059 229 2H5* G 22 H5'' G 22 -0.448 15.878 -0.197 230 H4* G 22 H4' G 22 -2.714 15.881 0.811 231 H3* G 22 H3' G 22 -0.411 16.993 2.489 232 H2* G 22 H2' G 22 -2.012 17.475 4.233 233 2HO* G 22 2HO' G 22 -3.872 17.073 2.121 234 H1* G 22 H1' G 22 -3.416 15.107 4.064 235 H8 G 22 H8 G 22 0.183 14.193 3.443 236 H1 G 22 H1 G 22 -1.088 15.341 9.635 237 1H2 G 22 H21 G 22 -3.128 16.200 9.842 238 2H2 G 22 H22 G 22 -4.083 16.657 8.449 239 1H5* C 23 H5' C 23 -3.307 19.389 3.023 240 2H5* C 23 H5'' C 23 -3.093 21.111 2.647 241 H4* C 23 H4' C 23 -3.927 20.872 4.917 242 H3* C 23 H3' C 23 -0.980 21.709 4.786 243 H2* C 23 H2' C 23 -1.052 21.841 7.196 244 2HO* C 23 2HO' C 23 -2.953 22.932 7.517 245 H1* C 23 H1' C 23 -2.639 19.584 7.590 246 1H4 C 23 H41 C 23 3.361 17.700 8.602 247 2H4 C 23 H42 C 23 3.627 17.496 6.884 248 H5 C 23 H5 C 23 1.884 18.004 5.216 249 H6 C 23 H6 C 23 -0.338 18.960 4.895 250 1H5* U 24 H5' U 24 -2.829 25.801 6.292 251 2H5* U 24 H5'' U 24 -1.489 26.893 5.882 252 H4* U 24 H4' U 24 -2.092 26.334 8.419 253 H3* U 24 H3' U 24 0.717 26.602 7.236 254 H2* U 24 H2' U 24 1.598 26.052 9.398 255 2HO* U 24 2HO' U 24 0.245 26.171 11.261 256 H1* U 24 H1' U 24 -0.389 24.198 10.131 257 H3 U 24 H3 U 24 3.742 22.162 9.907 258 H5 U 24 H5 U 24 2.205 22.091 5.976 259 H6 U 24 H6 U 24 0.416 23.555 6.730 260 1H5* U 25 H5' U 25 0.172 29.409 11.250 261 2H5* U 25 H5'' U 25 1.499 30.542 10.924 262 H4* U 25 H4' U 25 1.428 29.122 13.171 263 H3* U 25 H3' U 25 3.897 29.750 11.483 264 H2* U 25 H2' U 25 5.202 28.418 13.017 265 2HO* U 25 2HO' U 25 4.598 28.161 15.061 266 H1* U 25 H1' U 25 3.400 26.348 13.306 267 H3 U 25 H3 U 25 6.812 24.711 10.724 268 H5 U 25 H5 U 25 4.397 26.909 8.054 269 H6 U 25 H6 U 25 3.140 27.714 9.973 270 1H5* C 26 H5' C 26 5.119 31.391 15.420 271 2H5* C 26 H5'' C 26 6.285 32.688 15.084 272 H4* C 26 H4' C 26 7.136 30.502 16.206 273 H3* C 26 H3' C 26 8.480 31.798 13.782 274 H2* C 26 H2' C 26 10.089 30.018 13.813 275 2HO* C 26 2HO' C 26 10.024 28.571 15.764 276 H1* C 26 H1' C 26 8.331 27.964 14.601 277 1H4 C 26 H41 C 26 9.320 27.317 8.332 278 2H4 C 26 H42 C 26 7.991 28.403 7.993 279 H5 C 26 H5 C 26 6.796 29.618 9.769 280 H6 C 26 H6 C 26 6.674 30.006 12.175 281 1H5* C 27 H5' C 27 12.018 30.748 14.939 282 2H5* C 27 H5'' C 27 12.586 32.182 15.818 283 H4* C 27 H4' C 27 14.353 31.761 14.353 284 H3* C 27 H3' C 27 12.457 33.651 12.879 285 H2* C 27 H2' C 27 14.036 33.654 11.080 286 2HO* C 27 2HO' C 27 15.803 33.567 12.922 287 H1* C 27 H1' C 27 14.614 30.923 11.242 288 1H4 C 27 H41 C 27 10.331 31.796 6.584 289 2H4 C 27 H42 C 27 9.046 31.395 7.701 290 H5 C 27 H5 C 27 9.479 30.899 10.076 291 H6 C 27 H6 C 27 11.180 30.901 11.825 292 H3T C 27 H3T C 27 13.557 34.527 14.653 293 1HN1 NCO 28 1HN1 NCO 28 8.238 12.060 8.978 294 2HN1 NCO 28 2HN1 NCO 28 8.624 12.891 7.635 295 3HN1 NCO 28 3HN1 NCO 28 8.982 13.501 9.099 296 1HN2 NCO 28 1HN2 NCO 28 4.401 14.907 9.640 297 2HN2 NCO 28 2HN2 NCO 28 4.789 15.742 8.299 298 3HN2 NCO 28 3HN2 NCO 28 4.045 14.302 8.173 299 1HN3 NCO 28 1HN3 NCO 28 4.893 12.688 10.180 300 2HN3 NCO 28 2HN3 NCO 28 6.091 11.664 9.777 301 3HN3 NCO 28 3HN3 NCO 28 6.336 12.793 10.922 302 1HN4 NCO 28 1HN4 NCO 28 7.768 15.858 9.667 303 2HN4 NCO 28 2HN4 NCO 28 6.438 15.568 10.558 304 3HN4 NCO 28 3HN4 NCO 28 7.756 14.631 10.735 305 1HN5 NCO 28 1HN5 NCO 28 8.130 15.107 7.090 306 2HN5 NCO 28 2HN5 NCO 28 6.682 15.011 6.354 307 3HN5 NCO 28 3HN5 NCO 28 6.941 16.137 7.500 308 1HN6 NCO 28 1HN6 NCO 28 5.257 11.943 7.608 309 2HN6 NCO 28 2HN6 NCO 28 5.270 13.169 6.539 310 3HN6 NCO 28 3HN6 NCO 28 6.588 12.231 6.718 Start of MODEL 8 1 1H5* G 1 H5' G 1 18.362 28.622 2.459 2 2H5* G 1 H5'' G 1 18.242 27.128 1.506 3 H4* G 1 H4' G 1 18.190 26.418 3.759 4 H3* G 1 H3' G 1 15.378 26.524 2.585 5 H2* G 1 H2' G 1 14.455 26.013 4.712 6 2HO* G 1 2HO' G 1 17.077 25.086 5.358 7 H1* G 1 H1' G 1 16.373 27.275 6.335 8 H8 G 1 H8 G 1 13.674 27.943 3.642 9 H1 G 1 H1 G 1 13.730 32.062 8.567 10 1H2 G 1 H21 G 1 15.539 31.721 9.817 11 2H2 G 1 H22 G 1 16.599 30.357 9.549 12 H5T G 1 H5T G 1 16.231 29.048 2.042 13 1H5* G 2 H5' G 2 17.525 22.476 4.427 14 2H5* G 2 H5'' G 2 16.393 21.114 4.283 15 H4* G 2 H4' G 2 17.560 21.516 6.568 16 H3* G 2 H3' G 2 14.571 21.038 6.204 17 H2* G 2 H2' G 2 14.235 21.387 8.562 18 2HO* G 2 2HO' G 2 15.771 20.902 9.962 19 H1* G 2 H1' G 2 15.912 23.546 8.874 20 H8 G 2 H8 G 2 14.318 23.862 5.474 21 H1 G 2 H1 G 2 10.428 25.633 10.263 22 1H2 G 2 H21 G 2 11.347 25.114 12.216 23 2H2 G 2 H22 G 2 12.808 24.158 12.323 24 1H5* A 3 H5' A 3 15.909 19.006 9.498 25 2H5* A 3 H5'' A 3 15.098 17.468 9.855 26 H4* A 3 H4' A 3 14.823 19.250 11.619 27 H3* A 3 H3' A 3 12.343 18.088 10.252 28 H2* A 3 H2' A 3 11.016 19.499 11.687 29 2HO* A 3 2HO' A 3 11.694 19.982 13.645 30 H1* A 3 H1' A 3 12.665 21.736 11.586 31 H8 A 3 H8 A 3 12.328 20.113 8.151 32 1H6 A 3 H61 A 3 7.187 23.513 7.505 33 2H6 A 3 H62 A 3 8.314 22.446 6.696 34 H2 A 3 H2 A 3 8.559 23.886 11.738 35 1H5* A 4 H5' A 4 11.954 17.583 14.671 36 2H5* A 4 H5'' A 4 10.722 16.355 15.020 37 H4* A 4 H4' A 4 10.289 18.858 15.680 38 H3* A 4 H3' A 4 8.255 17.035 14.303 39 H2* A 4 H2' A 4 6.713 18.884 14.313 40 2HO* A 4 2HO' A 4 8.268 20.680 15.703 41 H1* A 4 H1' A 4 8.556 20.881 13.712 42 H8 A 4 H8 A 4 9.352 17.911 11.526 43 1H6 A 4 H61 A 4 4.801 19.854 7.796 44 2H6 A 4 H62 A 4 6.199 18.810 7.929 45 H2 A 4 H2 A 4 4.590 22.224 11.574 46 1H5* G 5 H5' G 5 6.437 18.929 17.556 47 2H5* G 5 H5'' G 5 5.148 17.999 18.344 48 H4* G 5 H4' G 5 4.502 20.211 17.189 49 H3* G 5 H3' G 5 3.054 17.571 16.667 50 H2* G 5 H2' G 5 1.670 18.690 15.071 51 2HO* G 5 2HO' G 5 1.366 20.922 15.146 52 H1* G 5 H1' G 5 3.588 20.536 14.128 53 H8 G 5 H8 G 5 5.184 17.158 14.023 54 H1 G 5 H1 G 5 0.974 18.078 9.264 55 1H2 G 5 H21 G 5 -0.277 19.863 9.693 56 2H2 G 5 H22 G 5 0.003 20.876 11.091 57 1H5* U 6 H5' U 6 0.065 19.200 16.823 58 2H5* U 6 H5'' U 6 -1.133 18.754 18.055 59 H4* U 6 H4' U 6 -2.173 18.140 16.045 60 H3* U 6 H3' U 6 -0.755 15.696 17.201 61 H2* U 6 H2' U 6 -1.185 14.505 15.204 62 2HO* U 6 2HO' U 6 -3.274 14.410 14.887 63 H1* U 6 H1' U 6 -1.699 16.853 13.525 64 H3 U 6 H3 U 6 0.909 14.427 10.693 65 H5 U 6 H5 U 6 3.392 15.056 14.046 66 H6 U 6 H6 U 6 1.497 16.086 15.162 67 1H5* U 7 H5' U 7 -2.119 12.399 19.552 68 2H5* U 7 H5'' U 7 -1.358 13.920 20.063 69 H4* U 7 H4' U 7 -1.211 13.212 17.160 70 H3* U 7 H3' U 7 0.342 11.726 19.337 71 H2* U 7 H2' U 7 2.307 11.928 18.003 72 2HO* U 7 2HO' U 7 1.498 11.119 16.099 73 H1* U 7 H1' U 7 1.683 14.411 16.778 74 H3 U 7 H3 U 7 2.886 14.512 21.952 75 H5 U 7 H5 U 7 5.614 15.577 18.915 76 H6 U 7 H6 U 7 3.936 14.914 17.281 77 1H5* C 8 H5' C 8 -2.507 11.295 17.448 78 2H5* C 8 H5'' C 8 -3.974 10.475 18.015 79 H4* C 8 H4' C 8 -4.552 10.042 15.870 80 H3* C 8 H3' C 8 -1.805 8.690 15.650 81 H2* C 8 H2' C 8 -2.236 8.591 13.282 82 2HO* C 8 2HO' C 8 -4.362 7.806 13.408 83 H1* C 8 H1' C 8 -3.524 11.082 13.112 84 1H4 C 8 H41 C 8 2.377 11.693 10.772 85 2H4 C 8 H42 C 8 2.974 12.120 12.360 86 H5 C 8 H5 C 8 1.553 12.058 14.361 87 H6 C 8 H6 C 8 -0.670 11.528 15.210 88 1H5* G 9 H5' G 9 -4.371 4.895 14.298 89 2H5* G 9 H5'' G 9 -3.141 3.696 14.744 90 H4* G 9 H4' G 9 -3.839 4.093 12.198 91 H3* G 9 H3' G 9 -0.988 3.617 13.221 92 H2* G 9 H2' G 9 -0.291 3.736 10.915 93 2HO* G 9 2HO' G 9 -2.919 2.943 10.544 94 H1* G 9 H1' G 9 -2.032 5.801 10.172 95 H8 G 9 H8 G 9 -0.633 6.945 13.411 96 H1 G 9 H1 G 9 3.703 7.189 8.686 97 1H2 G 9 H21 G 9 3.003 5.990 6.952 98 2H2 G 9 H22 G 9 1.397 5.297 6.897 99 1H5* G 10 H5' G 10 -1.133 -0.230 10.582 100 2H5* G 10 H5'' G 10 0.228 -1.034 11.391 101 H4* G 10 H4' G 10 0.458 -0.113 8.907 102 H3* G 10 H3' G 10 2.589 0.136 11.098 103 H2* G 10 H2' G 10 3.978 1.177 9.406 104 2HO* G 10 2HO' G 10 3.688 0.020 7.590 105 H1* G 10 H1' G 10 1.985 2.772 8.343 106 H8 G 10 H8 G 10 1.442 2.695 12.072 107 H1 G 10 H1 G 10 6.292 6.494 10.296 108 1H2 G 10 H21 G 10 6.871 6.062 8.198 109 2H2 G 10 H22 G 10 5.907 5.016 7.177 110 1H5* U 11 H5' U 11 5.132 -2.620 8.234 111 2H5* U 11 H5'' U 11 6.181 -3.267 9.512 112 H4* U 11 H4' U 11 7.196 -1.737 7.629 113 H3* U 11 H3' U 11 7.833 -1.389 10.602 114 H2* U 11 H2' U 11 9.427 0.294 9.826 115 2HO* U 11 2HO' U 11 10.016 0.434 7.691 116 H1* U 11 H1' U 11 7.691 1.481 8.042 117 H3 U 11 H3 U 11 8.326 4.170 11.740 118 H5 U 11 H5 U 11 5.204 1.525 12.775 119 H6 U 11 H6 U 11 5.660 0.301 10.730 120 1H5* C 12 H5' C 12 11.567 -3.115 8.789 121 2H5* C 12 H5'' C 12 12.268 -4.343 9.865 122 H4* C 12 H4' C 12 13.859 -2.513 9.416 123 H3* C 12 H3' C 12 12.802 -2.719 12.281 124 H2* C 12 H2' C 12 14.250 -0.874 12.841 125 2HO* C 12 2HO' C 12 15.427 -1.300 10.267 126 H1* C 12 H1' C 12 13.803 0.596 10.515 127 1H4 C 12 H41 C 12 10.048 2.921 15.116 128 2H4 C 12 H42 C 12 8.711 1.975 14.498 129 H5 C 12 H5 C 12 9.029 0.192 12.819 130 H6 C 12 H6 C 12 10.657 -0.871 11.328 131 1H5* U 13 H5' U 13 16.824 -3.957 13.904 132 2H5* U 13 H5'' U 13 16.143 -4.934 15.221 133 H4* U 13 H4' U 13 17.252 -2.640 15.784 134 H3* U 13 H3' U 13 14.511 -3.502 16.849 135 H2* U 13 H2' U 13 14.488 -1.416 18.091 136 2HO* U 13 2HO' U 13 17.195 -1.149 17.207 137 H1* U 13 H1' U 13 15.345 0.163 16.003 138 H3 U 13 H3 U 13 10.807 0.790 16.603 139 H5 U 13 H5 U 13 11.168 -2.546 14.047 140 H6 U 13 H6 U 13 13.562 -2.516 14.469 141 1H5* U 14 H5' U 14 18.002 -3.899 20.676 142 2H5* U 14 H5'' U 14 16.910 -4.876 21.667 143 H4* U 14 H4' U 14 17.671 -3.414 23.267 144 H3* U 14 H3' U 14 15.072 -2.628 22.528 145 H2* U 14 H2' U 14 15.741 -0.681 21.253 146 2HO* U 14 2HO' U 14 15.112 0.884 22.542 147 H1* U 14 H1' U 14 18.011 -0.197 23.222 148 H3 U 14 H3 U 14 19.809 3.078 20.667 149 H5 U 14 H5 U 14 17.985 0.574 17.802 150 H6 U 14 H6 U 14 17.244 -0.851 19.620 151 1H5* C 15 H5' C 15 14.385 0.982 24.615 152 2H5* C 15 H5'' C 15 13.115 0.374 25.692 153 H4* C 15 H4' C 15 12.649 2.113 23.641 154 H3* C 15 H3' C 15 10.878 0.902 25.362 155 H2* C 15 H2' C 15 10.850 -1.242 24.142 156 2HO* C 15 2HO' C 15 8.851 -0.683 22.611 157 H1* C 15 H1' C 15 10.534 0.340 21.561 158 1H4 C 15 H41 C 15 11.133 -5.918 20.110 159 2H4 C 15 H42 C 15 12.869 -5.708 20.139 160 H5 C 15 H5 C 15 13.916 -3.551 20.726 161 H6 C 15 H6 C 15 13.495 -1.286 21.480 162 1H5* G 16 H5' G 16 10.441 5.300 21.134 163 2H5* G 16 H5'' G 16 11.402 3.855 21.512 164 H4* G 16 H4' G 16 11.713 6.019 23.491 165 H3* G 16 H3' G 16 12.577 6.495 20.590 166 H2* G 16 H2' G 16 14.540 7.577 21.516 167 2HO* G 16 2HO' G 16 13.750 8.715 23.228 168 H1* G 16 H1' G 16 15.050 5.611 23.374 169 H8 G 16 H8 G 16 16.717 6.561 21.015 170 H1 G 16 H1 G 16 14.556 1.120 18.399 171 1H2 G 16 H21 G 16 12.816 0.359 19.550 172 2H2 G 16 H22 G 16 12.084 1.289 20.838 173 1H5* G 17 H5' G 17 15.108 10.589 20.850 174 2H5* G 17 H5'' G 17 13.613 11.188 20.106 175 H4* G 17 H4' G 17 15.787 10.572 18.651 176 H3* G 17 H3' G 17 12.872 10.095 17.834 177 H2* G 17 H2' G 17 13.768 9.201 15.759 178 2HO* G 17 2HO' G 17 16.038 9.409 15.329 179 H1* G 17 H1' G 17 15.780 7.708 16.921 180 H8 G 17 H8 G 17 12.382 8.027 18.735 181 H1 G 17 H1 G 17 12.930 2.901 14.937 182 1H2 G 17 H21 G 17 14.806 3.011 13.779 183 2H2 G 17 H22 G 17 16.019 4.234 14.089 184 1H5* A 18 H5' A 18 15.148 11.641 14.404 185 2H5* A 18 H5'' A 18 13.946 12.256 13.251 186 H4* A 18 H4' A 18 15.364 10.056 12.737 187 H3* A 18 H3' A 18 12.380 10.430 12.135 188 H2* A 18 H2' A 18 12.459 8.219 11.162 189 2HO* A 18 2HO' A 18 14.732 7.263 11.069 190 H1* A 18 H1' A 18 14.175 7.113 13.070 191 H8 A 18 H8 A 18 11.610 9.130 14.935 192 1H6 A 18 H61 A 18 7.860 4.244 14.411 193 2H6 A 18 H62 A 18 8.049 5.840 15.100 194 H2 A 18 H2 A 18 11.321 3.608 11.653 195 1H5* C 19 H5' C 19 14.037 9.760 8.188 196 2H5* C 19 H5'' C 19 13.087 10.653 6.984 197 H4* C 19 H4' C 19 12.965 8.146 6.775 198 H3* C 19 H3' C 19 10.371 9.687 7.294 199 H2* C 19 H2' C 19 9.261 7.537 7.035 200 2HO* C 19 2HO' C 19 10.100 6.056 5.766 201 H1* C 19 H1' C 19 11.106 6.079 8.495 202 1H4 C 19 H41 C 19 6.398 7.641 12.509 203 2H4 C 19 H42 C 19 7.276 9.075 12.997 204 H5 C 19 H5 C 19 9.252 9.887 11.754 205 H6 C 19 H6 C 19 10.838 9.344 9.981 206 1H5* C 20 H5' C 20 10.059 8.236 3.151 207 2H5* C 20 H5'' C 20 9.434 9.464 2.030 208 H4* C 20 H4' C 20 7.997 7.466 2.067 209 H3* C 20 H3' C 20 6.831 10.065 3.151 210 H2* C 20 H2' C 20 4.828 8.920 3.770 211 2HO* C 20 2HO' C 20 5.068 6.482 2.772 212 H1* C 20 H1' C 20 5.965 6.457 4.489 213 1H4 C 20 H41 C 20 4.686 9.414 9.967 214 2H4 C 20 H42 C 20 6.190 10.305 9.880 215 H5 C 20 H5 C 20 7.753 10.056 7.992 216 H6 C 20 H6 C 20 8.063 9.060 5.787 217 1H5* G 21 H5' G 21 3.159 8.280 1.856 218 2H5* G 21 H5'' G 21 2.844 9.288 0.428 219 H4* G 21 H4' G 21 0.877 9.651 1.584 220 H3* G 21 H3' G 21 2.838 11.702 2.708 221 H2* G 21 H2' G 21 1.203 12.318 4.325 222 2HO* G 21 2HO' G 21 -0.973 10.951 3.429 223 H1* G 21 H1' G 21 -0.009 9.792 4.659 224 H8 G 21 H8 G 21 3.730 10.933 4.854 225 H1 G 21 H1 G 21 0.873 9.600 10.447 226 1H2 G 21 H21 G 21 -1.204 8.896 10.086 227 2H2 G 21 H22 G 21 -1.934 8.957 8.496 228 1H5* G 22 H5' G 22 -1.134 13.149 0.646 229 2H5* G 22 H5'' G 22 -0.829 14.702 -0.158 230 H4* G 22 H4' G 22 -2.994 14.808 0.906 231 H3* G 22 H3' G 22 -0.823 16.420 2.324 232 H2* G 22 H2' G 22 -2.437 17.053 3.998 233 2HO* G 22 2HO' G 22 -4.095 16.857 1.939 234 H1* G 22 H1' G 22 -3.637 14.590 4.294 235 H8 G 22 H8 G 22 0.106 14.224 3.623 236 H1 G 22 H1 G 22 -1.356 15.364 9.771 237 1H2 G 22 H21 G 22 -3.511 15.862 9.958 238 2H2 G 22 H22 G 22 -4.572 15.943 8.568 239 1H5* C 23 H5' C 23 -3.454 20.069 1.589 240 2H5* C 23 H5'' C 23 -2.179 21.295 1.755 241 H4* C 23 H4' C 23 -4.003 20.919 3.666 242 H3* C 23 H3' C 23 -1.021 21.478 4.088 243 H2* C 23 H2' C 23 -1.449 21.360 6.462 244 2HO* C 23 2HO' C 23 -3.569 22.571 5.979 245 H1* C 23 H1' C 23 -3.213 19.216 6.374 246 1H4 C 23 H41 C 23 2.496 16.788 7.832 247 2H4 C 23 H42 C 23 2.915 16.677 6.136 248 H5 C 23 H5 C 23 1.401 17.458 4.355 249 H6 C 23 H6 C 23 -0.695 18.621 3.900 250 1H5* U 24 H5' U 24 -3.041 24.796 5.880 251 2H5* U 24 H5'' U 24 -2.286 26.381 5.625 252 H4* U 24 H4' U 24 -2.334 25.712 8.017 253 H3* U 24 H3' U 24 0.398 26.026 6.680 254 H2* U 24 H2' U 24 1.414 25.452 8.781 255 2HO* U 24 2HO' U 24 -0.977 26.484 9.710 256 H1* U 24 H1' U 24 -0.428 23.500 9.550 257 H3 U 24 H3 U 24 3.699 21.594 8.780 258 H5 U 24 H5 U 24 1.759 21.701 5.035 259 H6 U 24 H6 U 24 0.035 23.080 6.051 260 1H5* U 25 H5' U 25 -0.164 28.663 10.390 261 2H5* U 25 H5'' U 25 1.068 29.939 10.436 262 H4* U 25 H4' U 25 0.953 28.172 12.373 263 H3* U 25 H3' U 25 3.514 29.102 10.989 264 H2* U 25 H2' U 25 4.746 27.577 12.398 265 2HO* U 25 2HO' U 25 2.785 28.145 14.090 266 H1* U 25 H1' U 25 3.000 25.450 12.224 267 H3 U 25 H3 U 25 6.694 24.383 9.711 268 H5 U 25 H5 U 25 4.314 26.796 7.199 269 H6 U 25 H6 U 25 2.885 27.249 9.114 270 1H5* C 26 H5' C 26 4.268 29.685 15.275 271 2H5* C 26 H5'' C 26 5.402 31.036 15.480 272 H4* C 26 H4' C 26 6.152 28.635 16.172 273 H3* C 26 H3' C 26 7.846 30.523 14.458 274 H2* C 26 H2' C 26 9.526 28.809 14.384 275 2HO* C 26 2HO' C 26 8.257 28.079 16.763 276 H1* C 26 H1' C 26 7.773 26.609 14.275 277 1H4 C 26 H41 C 26 10.015 27.504 8.378 278 2H4 C 26 H42 C 26 8.759 28.677 8.052 279 H5 C 26 H5 C 26 7.091 29.317 9.747 280 H6 C 26 H6 C 26 6.464 29.104 12.095 281 1H5* C 27 H5' C 27 11.050 29.557 16.417 282 2H5* C 27 H5'' C 27 11.278 30.840 17.624 283 H4* C 27 H4' C 27 13.381 30.726 16.620 284 H3* C 27 H3' C 27 11.780 32.770 15.010 285 H2* C 27 H2' C 27 13.750 33.117 13.692 286 2HO* C 27 2HO' C 27 15.423 33.186 15.071 287 H1* C 27 H1' C 27 14.438 30.420 13.542 288 1H4 C 27 H41 C 27 11.217 31.956 8.241 289 2H4 C 27 H42 C 27 9.766 31.279 8.944 290 H5 C 27 H5 C 27 9.623 30.673 11.330 291 H6 C 27 H6 C 27 10.901 30.426 13.394 292 H3T C 27 H3T C 27 13.006 34.170 16.251 293 1HN1 NCO 28 1HN1 NCO 28 8.063 16.111 7.684 294 2HN1 NCO 28 2HN1 NCO 28 6.753 16.307 6.739 295 3HN1 NCO 28 3HN1 NCO 28 6.802 16.990 8.215 296 1HN2 NCO 28 1HN2 NCO 28 5.724 12.746 10.228 297 2HN2 NCO 28 2HN2 NCO 28 4.416 12.940 9.281 298 3HN2 NCO 28 3HN2 NCO 28 5.677 12.060 8.755 299 1HN3 NCO 28 1HN3 NCO 28 4.175 15.293 7.208 300 2HN3 NCO 28 2HN3 NCO 28 5.230 14.649 6.150 301 3HN3 NCO 28 3HN3 NCO 28 4.304 13.677 7.067 302 1HN4 NCO 28 1HN4 NCO 28 8.181 13.900 6.963 303 2HN4 NCO 28 2HN4 NCO 28 7.751 12.587 7.820 304 3HN4 NCO 28 3HN4 NCO 28 6.876 13.034 6.524 305 1HN5 NCO 28 1HN5 NCO 28 8.299 13.751 9.761 306 2HN5 NCO 28 2HN5 NCO 28 8.180 15.369 9.896 307 3HN5 NCO 28 3HN5 NCO 28 7.249 14.405 10.817 308 1HN6 NCO 28 1HN6 NCO 28 5.604 16.020 10.440 309 2HN6 NCO 28 2HN6 NCO 28 4.725 16.460 9.145 310 3HN6 NCO 28 3HN6 NCO 28 4.300 15.149 10.008 Start of MODEL 9 1 1H5* G 1 H5' G 1 16.730 22.520 1.408 2 2H5* G 1 H5'' G 1 16.135 21.041 2.188 3 H4* G 1 H4' G 1 18.160 22.110 3.277 4 H3* G 1 H3' G 1 15.592 21.668 4.885 5 H2* G 1 H2' G 1 16.769 22.567 6.800 6 2HO* G 1 2HO' G 1 18.992 22.850 6.777 7 H1* G 1 H1' G 1 17.889 24.703 5.507 8 H8 G 1 H8 G 1 14.463 23.963 4.011 9 H1 G 1 H1 G 1 14.283 27.534 9.341 10 1H2 G 1 H21 G 1 16.271 27.520 10.334 11 2H2 G 1 H22 G 1 17.676 26.807 9.571 12 H5T G 1 H5T G 1 14.694 23.034 1.578 13 1H5* G 2 H5' G 2 18.405 21.294 7.879 14 2H5* G 2 H5'' G 2 18.187 19.629 8.447 15 H4* G 2 H4' G 2 17.989 21.103 10.337 16 H3* G 2 H3' G 2 15.236 20.086 9.441 17 H2* G 2 H2' G 2 14.380 21.230 11.388 18 2HO* G 2 2HO' G 2 17.118 21.350 12.199 19 H1* G 2 H1' G 2 16.122 23.438 11.211 20 H8 G 2 H8 G 2 14.822 23.120 7.769 21 H1 G 2 H1 G 2 10.317 25.212 11.823 22 1H2 G 2 H21 G 2 11.013 24.976 13.919 23 2H2 G 2 H22 G 2 12.498 24.139 14.310 24 1H5* A 3 H5' A 3 15.538 19.568 13.145 25 2H5* A 3 H5'' A 3 15.359 17.977 13.909 26 H4* A 3 H4' A 3 13.875 19.311 15.128 27 H3* A 3 H3' A 3 12.267 18.025 12.858 28 H2* A 3 H2' A 3 10.343 19.175 13.730 29 2HO* A 3 2HO' A 3 11.369 20.302 15.970 30 H1* A 3 H1' A 3 11.689 21.526 14.495 31 H8 A 3 H8 A 3 12.406 20.080 10.975 32 1H6 A 3 H61 A 3 7.798 23.775 9.093 33 2H6 A 3 H62 A 3 9.127 22.766 8.571 34 H2 A 3 H2 A 3 8.016 24.003 13.548 35 1H5* A 4 H5' A 4 10.525 17.969 16.833 36 2H5* A 4 H5'' A 4 9.530 16.531 17.131 37 H4* A 4 H4' A 4 8.394 18.761 17.546 38 H3* A 4 H3' A 4 7.195 16.781 15.542 39 H2* A 4 H2' A 4 5.403 18.349 15.224 40 2HO* A 4 2HO' A 4 5.267 20.178 16.755 41 H1* A 4 H1' A 4 6.947 20.681 15.432 42 H8 A 4 H8 A 4 8.436 17.940 13.191 43 1H6 A 4 H61 A 4 5.180 20.561 8.614 44 2H6 A 4 H62 A 4 6.465 19.437 8.996 45 H2 A 4 H2 A 4 4.005 22.534 12.444 46 1H5* G 5 H5' G 5 4.771 18.356 18.283 47 2H5* G 5 H5'' G 5 3.485 17.467 19.122 48 H4* G 5 H4' G 5 2.674 19.550 18.029 49 H3* G 5 H3' G 5 1.570 16.872 17.062 50 H2* G 5 H2' G 5 0.283 18.027 15.416 51 2HO* G 5 2HO' G 5 -0.534 19.981 15.812 52 H1* G 5 H1' G 5 2.076 20.158 14.942 53 H8 G 5 H8 G 5 3.792 16.777 14.718 54 H1 G 5 H1 G 5 0.688 18.529 9.377 55 1H2 G 5 H21 G 5 -0.634 20.268 9.810 56 2H2 G 5 H22 G 5 -0.594 21.092 11.352 57 1H5* U 6 H5' U 6 -1.793 18.653 16.292 58 2H5* U 6 H5'' U 6 -2.978 17.948 17.411 59 H4* U 6 H4' U 6 -3.847 17.429 15.292 60 H3* U 6 H3' U 6 -2.187 15.062 16.281 61 H2* U 6 H2' U 6 -2.568 13.978 14.200 62 2HO* U 6 2HO' U 6 -4.680 15.659 13.439 63 H1* U 6 H1' U 6 -2.998 16.383 12.645 64 H3 U 6 H3 U 6 0.214 14.499 10.055 65 H5 U 6 H5 U 6 2.054 14.731 13.842 66 H6 U 6 H6 U 6 -0.046 15.569 14.729 67 1H5* U 7 H5' U 7 -2.953 12.210 19.127 68 2H5* U 7 H5'' U 7 -2.259 13.823 18.868 69 H4* U 7 H4' U 7 -2.845 12.825 16.289 70 H3* U 7 H3' U 7 -1.620 10.649 18.045 71 H2* U 7 H2' U 7 0.081 10.294 16.434 72 2HO* U 7 2HO' U 7 -1.159 9.810 14.695 73 H1* U 7 H1' U 7 0.024 12.892 15.197 74 H3 U 7 H3 U 7 2.593 12.395 19.817 75 H5 U 7 H5 U 7 4.552 12.535 16.084 76 H6 U 7 H6 U 7 2.365 12.536 15.022 77 1H5* C 8 H5' C 8 -4.181 11.434 15.005 78 2H5* C 8 H5'' C 8 -5.923 11.634 14.743 79 H4* C 8 H4' C 8 -6.066 9.573 13.537 80 H3* C 8 H3' C 8 -3.189 9.060 14.460 81 H2* C 8 H2' C 8 -2.853 7.908 12.378 82 2HO* C 8 2HO' C 8 -4.624 7.201 11.138 83 H1* C 8 H1' C 8 -4.475 9.598 10.809 84 1H4 C 8 H41 C 8 1.551 11.198 9.484 85 2H4 C 8 H42 C 8 1.667 12.148 10.948 86 H5 C 8 H5 C 8 -0.060 12.066 12.703 87 H6 C 8 H6 C 8 -2.278 11.232 13.269 88 1H5* G 9 H5' G 9 -5.039 5.959 12.676 89 2H5* G 9 H5'' G 9 -5.156 4.449 13.603 90 H4* G 9 H4' G 9 -4.539 3.780 11.421 91 H3* G 9 H3' G 9 -2.045 3.923 13.194 92 H2* G 9 H2' G 9 -0.771 3.201 11.288 93 2HO* G 9 2HO' G 9 -3.025 1.889 10.767 94 H1* G 9 H1' G 9 -2.167 4.670 9.367 95 H8 G 9 H8 G 9 -1.204 6.324 12.751 96 H1 G 9 H1 G 9 2.997 7.156 7.966 97 1H2 G 9 H21 G 9 2.324 6.041 6.163 98 2H2 G 9 H22 G 9 0.965 4.940 6.216 99 1H5* G 10 H5' G 10 -2.038 -0.219 10.734 100 2H5* G 10 H5'' G 10 -1.276 -1.207 11.996 101 H4* G 10 H4' G 10 -0.121 -1.265 9.754 102 H3* G 10 H3' G 10 1.433 -0.281 12.205 103 H2* G 10 H2' G 10 3.355 -0.097 10.748 104 2HO* G 10 2HO' G 10 2.465 -0.880 8.383 105 H1* G 10 H1' G 10 2.025 1.047 8.618 106 H8 G 10 H8 G 10 1.032 2.029 12.247 107 H1 G 10 H1 G 10 5.282 5.897 9.402 108 1H2 G 10 H21 G 10 5.953 5.003 7.477 109 2H2 G 10 H22 G 10 5.181 3.585 6.805 110 1H5* U 11 H5' U 11 4.065 -3.975 10.669 111 2H5* U 11 H5'' U 11 5.139 -4.099 12.077 112 H4* U 11 H4' U 11 6.041 -3.332 9.670 113 H3* U 11 H3' U 11 6.934 -2.196 12.373 114 H2* U 11 H2' U 11 8.466 -0.813 11.085 115 2HO* U 11 2HO' U 11 8.799 -2.766 9.603 116 H1* U 11 H1' U 11 6.656 -0.147 9.103 117 H3 U 11 H3 U 11 7.193 3.665 11.581 118 H5 U 11 H5 U 11 4.636 1.239 13.902 119 H6 U 11 H6 U 11 5.023 -0.559 12.316 120 1H5* C 12 H5' C 12 10.798 -4.822 11.328 121 2H5* C 12 H5'' C 12 11.554 -4.902 12.935 122 H4* C 12 H4' C 12 12.635 -3.458 10.982 123 H3* C 12 H3' C 12 12.432 -2.678 13.932 124 H2* C 12 H2' C 12 13.462 -0.566 13.374 125 2HO* C 12 2HO' C 12 14.585 -0.278 11.492 126 H1* C 12 H1' C 12 12.041 -0.089 11.063 127 1H4 C 12 H41 C 12 8.986 2.716 15.935 128 2H4 C 12 H42 C 12 7.883 1.360 16.010 129 H5 C 12 H5 C 12 8.143 -0.626 14.582 130 H6 C 12 H6 C 12 9.564 -1.710 12.918 131 1H5* U 13 H5' U 13 17.143 -3.178 14.140 132 2H5* U 13 H5'' U 13 17.168 -3.555 15.875 133 H4* U 13 H4' U 13 18.060 -1.203 14.878 134 H3* U 13 H3' U 13 16.627 -1.670 17.547 135 H2* U 13 H2' U 13 16.768 0.703 17.913 136 2HO* U 13 2HO' U 13 18.764 0.537 15.892 137 H1* U 13 H1' U 13 16.347 1.477 15.240 138 H3 U 13 H3 U 13 13.030 2.923 18.172 139 H5 U 13 H5 U 13 11.710 -0.704 16.468 140 H6 U 13 H6 U 13 13.960 -1.025 15.600 141 1H5* U 14 H5' U 14 21.422 -1.361 19.069 142 2H5* U 14 H5'' U 14 21.161 -2.368 20.499 143 H4* U 14 H4' U 14 21.920 -0.531 21.612 144 H3* U 14 H3' U 14 19.128 -0.317 21.710 145 H2* U 14 H2' U 14 18.941 1.396 19.989 146 2HO* U 14 2HO' U 14 18.390 2.251 22.166 147 H1* U 14 H1' U 14 21.527 2.634 21.019 148 H3 U 14 H3 U 14 21.730 5.593 17.605 149 H5 U 14 H5 U 14 19.818 2.278 15.830 150 H6 U 14 H6 U 14 19.936 1.146 17.978 151 1H5* C 15 H5' C 15 17.245 2.740 24.657 152 2H5* C 15 H5'' C 15 16.367 1.202 24.522 153 H4* C 15 H4' C 15 16.207 3.663 22.793 154 H3* C 15 H3' C 15 14.308 2.700 24.497 155 H2* C 15 H2' C 15 14.282 0.430 23.533 156 2HO* C 15 2HO' C 15 12.382 1.508 21.787 157 H1* C 15 H1' C 15 14.102 1.630 20.751 158 1H4 C 15 H41 C 15 15.093 -4.799 20.627 159 2H4 C 15 H42 C 15 16.777 -4.427 20.340 160 H5 C 15 H5 C 15 17.674 -2.140 20.597 161 H6 C 15 H6 C 15 17.076 0.192 20.873 162 1H5* G 16 H5' G 16 12.042 5.901 20.232 163 2H5* G 16 H5'' G 16 13.531 5.182 20.879 164 H4* G 16 H4' G 16 12.884 7.521 22.431 165 H3* G 16 H3' G 16 12.914 7.974 19.399 166 H2* G 16 H2' G 16 14.165 10.005 19.858 167 2HO* G 16 2HO' G 16 13.262 9.467 22.485 168 H1* G 16 H1' G 16 15.920 8.837 21.613 169 H8 G 16 H8 G 16 16.265 9.987 18.707 170 H1 G 16 H1 G 16 17.232 3.748 17.549 171 1H2 G 16 H21 G 16 16.462 2.536 19.243 172 2H2 G 16 H22 G 16 15.559 3.257 20.556 173 1H5* G 17 H5' G 17 12.863 12.041 19.043 174 2H5* G 17 H5'' G 17 11.860 12.159 17.586 175 H4* G 17 H4' G 17 14.449 11.351 17.529 176 H3* G 17 H3' G 17 12.112 10.523 15.748 177 H2* G 17 H2' G 17 13.518 8.886 14.680 178 2HO* G 17 2HO' G 17 15.394 10.663 15.244 179 H1* G 17 H1' G 17 14.684 7.883 16.938 180 H8 G 17 H8 G 17 11.210 9.002 17.812 181 H1 G 17 H1 G 17 11.377 3.264 14.938 182 1H2 G 17 H21 G 17 13.414 2.877 14.150 183 2H2 G 17 H22 G 17 14.729 4.010 14.376 184 1H5* A 18 H5' A 18 15.034 10.790 13.050 185 2H5* A 18 H5'' A 18 14.480 11.423 11.486 186 H4* A 18 H4' A 18 15.164 9.001 11.459 187 H3* A 18 H3' A 18 12.266 9.698 10.731 188 H2* A 18 H2' A 18 11.996 7.353 10.221 189 2HO* A 18 2HO' A 18 14.193 6.122 10.487 190 H1* A 18 H1' A 18 13.516 6.407 12.374 191 H8 A 18 H8 A 18 11.375 9.119 13.795 192 1H6 A 18 H61 A 18 6.666 5.099 13.753 193 2H6 A 18 H62 A 18 7.270 6.588 14.440 194 H2 A 18 H2 A 18 10.019 3.317 11.394 195 1H5* C 19 H5' C 19 13.292 7.309 7.800 196 2H5* C 19 H5'' C 19 13.196 8.064 6.197 197 H4* C 19 H4' C 19 11.925 6.107 5.959 198 H3* C 19 H3' C 19 9.972 8.347 6.680 199 H2* C 19 H2' C 19 8.245 6.672 6.438 200 2HO* C 19 2HO' C 19 9.859 4.605 5.591 201 H1* C 19 H1' C 19 9.694 4.574 7.590 202 1H4 C 19 H41 C 19 5.761 6.708 12.137 203 2H4 C 19 H42 C 19 6.797 8.082 12.452 204 H5 C 19 H5 C 19 8.690 8.660 10.984 205 H6 C 19 H6 C 19 10.042 7.906 9.101 206 1H5* C 20 H5' C 20 9.099 7.318 2.304 207 2H5* C 20 H5'' C 20 8.974 8.850 1.416 208 H4* C 20 H4' C 20 6.980 7.532 1.014 209 H3* C 20 H3' C 20 6.551 9.952 2.832 210 H2* C 20 H2' C 20 4.220 9.342 2.974 211 2HO* C 20 2HO' C 20 4.451 7.191 1.197 212 H1* C 20 H1' C 20 4.597 6.615 3.252 213 1H4 C 20 H41 C 20 4.179 8.939 9.173 214 2H4 C 20 H42 C 20 5.883 9.337 9.176 215 H5 C 20 H5 C 20 7.335 8.897 7.231 216 H6 C 20 H6 C 20 7.370 8.185 4.898 217 1H5* G 21 H5' G 21 3.688 9.915 0.278 218 2H5* G 21 H5'' G 21 3.444 11.269 -0.846 219 H4* G 21 H4' G 21 1.323 11.148 0.059 220 H3* G 21 H3' G 21 2.871 12.875 2.055 221 H2* G 21 H2' G 21 0.876 12.937 3.385 222 2HO* G 21 2HO' G 21 -1.106 11.973 2.271 223 H1* G 21 H1' G 21 0.020 10.311 2.841 224 H8 G 21 H8 G 21 3.624 11.408 3.893 225 H1 G 21 H1 G 21 -0.069 9.006 8.563 226 1H2 G 21 H21 G 21 -2.064 8.465 7.746 227 2H2 G 21 H22 G 21 -2.535 8.879 6.113 228 1H5* G 22 H5' G 22 -0.398 14.672 -0.127 229 2H5* G 22 H5'' G 22 -0.155 16.174 -1.041 230 H4* G 22 H4' G 22 -2.225 16.547 -0.039 231 H3* G 22 H3' G 22 -0.083 17.681 1.824 232 H2* G 22 H2' G 22 -1.834 18.262 3.379 233 2HO* G 22 2HO' G 22 -3.318 18.200 1.047 234 H1* G 22 H1' G 22 -3.294 15.935 3.148 235 H8 G 22 H8 G 22 0.445 15.187 2.946 236 H1 G 22 H1 G 22 -1.806 15.783 8.932 237 1H2 G 22 H21 G 22 -3.870 16.606 8.888 238 2H2 G 22 H22 G 22 -4.736 16.849 7.387 239 1H5* C 23 H5' C 23 -2.638 21.361 1.406 240 2H5* C 23 H5'' C 23 -1.450 22.660 1.633 241 H4* C 23 H4' C 23 -3.282 22.344 3.435 242 H3* C 23 H3' C 23 -0.305 22.543 4.118 243 H2* C 23 H2' C 23 -0.930 22.348 6.436 244 2HO* C 23 2HO' C 23 -3.195 23.527 5.471 245 H1* C 23 H1' C 23 -2.986 20.490 6.079 246 1H4 C 23 H41 C 23 2.081 17.143 8.013 247 2H4 C 23 H42 C 23 2.762 17.163 6.402 248 H5 C 23 H5 C 23 1.678 18.341 4.528 249 H6 C 23 H6 C 23 -0.172 19.810 3.911 250 1H5* U 24 H5' U 24 -2.021 26.586 5.639 251 2H5* U 24 H5'' U 24 -0.692 27.756 5.506 252 H4* U 24 H4' U 24 -1.576 27.235 7.862 253 H3* U 24 H3' U 24 1.386 27.065 7.131 254 H2* U 24 H2' U 24 1.852 26.366 9.381 255 2HO* U 24 2HO' U 24 -0.560 26.513 10.556 256 H1* U 24 H1' U 24 -0.370 24.735 9.735 257 H3 U 24 H3 U 24 3.580 22.323 9.656 258 H5 U 24 H5 U 24 2.202 22.488 5.671 259 H6 U 24 H6 U 24 0.547 24.117 6.389 260 1H5* U 25 H5' U 25 0.632 29.901 10.678 261 2H5* U 25 H5'' U 25 2.066 30.916 10.939 262 H4* U 25 H4' U 25 1.281 29.226 12.804 263 H3* U 25 H3' U 25 4.168 29.688 11.910 264 H2* U 25 H2' U 25 4.857 27.988 13.479 265 2HO* U 25 2HO' U 25 2.190 27.862 14.467 266 H1* U 25 H1' U 25 2.825 26.190 12.963 267 H3 U 25 H3 U 25 6.696 24.508 11.140 268 H5 U 25 H5 U 25 5.181 27.186 8.254 269 H6 U 25 H6 U 25 3.535 27.904 9.893 270 1H5* C 26 H5' C 26 4.953 30.564 16.342 271 2H5* C 26 H5'' C 26 6.064 31.929 16.111 272 H4* C 26 H4' C 26 6.966 29.782 17.252 273 H3* C 26 H3' C 26 8.381 31.168 14.919 274 H2* C 26 H2' C 26 10.070 29.469 15.026 275 2HO* C 26 2HO' C 26 10.354 29.617 17.299 276 H1* C 26 H1' C 26 8.377 27.326 15.729 277 1H4 C 26 H41 C 26 9.807 26.736 9.535 278 2H4 C 26 H42 C 26 8.369 27.642 9.117 279 H5 C 26 H5 C 26 7.061 28.878 10.800 280 H6 C 26 H6 C 26 6.778 29.278 13.190 281 1H5* C 27 H5' C 27 12.654 33.158 15.970 282 2H5* C 27 H5'' C 27 11.781 32.333 14.664 283 H4* C 27 H4' C 27 13.860 31.037 16.462 284 H3* C 27 H3' C 27 14.045 32.144 13.625 285 H2* C 27 H2' C 27 15.562 30.358 13.107 286 2HO* C 27 2HO' C 27 15.492 29.509 15.817 287 H1* C 27 H1' C 27 14.102 28.386 14.370 288 1H4 C 27 H41 C 27 12.300 28.643 8.230 289 2H4 C 27 H42 C 27 10.828 29.445 8.732 290 H5 C 27 H5 C 27 10.466 30.211 11.042 291 H6 C 27 H6 C 27 11.446 30.324 13.273 292 H3T C 27 H3T C 27 16.250 32.458 14.562 293 1HN1 NCO 28 1HN1 NCO 28 6.345 14.738 5.008 294 2HN1 NCO 28 2HN1 NCO 28 6.561 13.135 5.181 295 3HN1 NCO 28 3HN1 NCO 28 5.066 13.770 5.276 296 1HN2 NCO 28 1HN2 NCO 28 6.170 13.599 9.966 297 2HN2 NCO 28 2HN2 NCO 28 7.453 14.561 9.697 298 3HN2 NCO 28 3HN2 NCO 28 5.961 15.203 9.792 299 1HN3 NCO 28 1HN3 NCO 28 8.289 15.070 6.246 300 2HN3 NCO 28 2HN3 NCO 28 8.357 15.574 7.790 301 3HN3 NCO 28 3HN3 NCO 28 8.798 14.056 7.410 302 1HN4 NCO 28 1HN4 NCO 28 5.212 16.223 6.413 303 2HN4 NCO 28 2HN4 NCO 28 4.893 16.252 8.007 304 3HN4 NCO 28 3HN4 NCO 28 6.355 16.711 7.463 305 1HN5 NCO 28 1HN5 NCO 28 3.718 14.281 7.571 306 2HN5 NCO 28 2HN5 NCO 28 4.157 12.765 7.177 307 3HN5 NCO 28 3HN5 NCO 28 4.231 13.257 8.727 308 1HN6 NCO 28 1HN6 NCO 28 7.303 12.112 8.561 309 2HN6 NCO 28 2HN6 NCO 28 6.161 11.625 7.509 310 3HN6 NCO 28 3HN6 NCO 28 7.625 12.084 6.967 Start of MODEL 10 1 1H5* G 1 H5' G 1 14.410 24.287 -0.944 2 2H5* G 1 H5'' G 1 14.514 22.570 -0.507 3 H4* G 1 H4' G 1 16.318 23.768 0.579 4 H3* G 1 H3' G 1 14.077 22.914 2.481 5 H2* G 1 H2' G 1 15.376 23.876 4.275 6 2HO* G 1 2HO' G 1 17.399 23.416 2.481 7 H1* G 1 H1' G 1 16.047 26.195 2.985 8 H8 G 1 H8 G 1 12.561 25.206 1.862 9 H1 G 1 H1 G 1 12.710 28.245 7.513 10 1H2 G 1 H21 G 1 14.795 28.337 8.273 11 2H2 G 1 H22 G 1 16.156 27.829 7.294 12 H5T G 1 H5T G 1 12.514 24.333 -0.093 13 1H5* G 2 H5' G 2 17.418 23.006 5.027 14 2H5* G 2 H5'' G 2 17.654 21.286 5.385 15 H4* G 2 H4' G 2 17.601 22.358 7.488 16 H3* G 2 H3' G 2 14.808 21.222 6.925 17 H2* G 2 H2' G 2 14.249 21.975 9.151 18 2HO* G 2 2HO' G 2 16.996 21.693 9.456 19 H1* G 2 H1' G 2 15.750 24.349 9.037 20 H8 G 2 H8 G 2 13.825 24.208 5.844 21 H1 G 2 H1 G 2 10.124 25.706 10.856 22 1H2 G 2 H21 G 2 11.246 25.408 12.748 23 2H2 G 2 H22 G 2 12.826 24.656 12.776 24 1H5* A 3 H5' A 3 16.065 20.207 10.309 25 2H5* A 3 H5'' A 3 16.168 18.555 10.951 26 H4* A 3 H4' A 3 14.971 19.705 12.606 27 H3* A 3 H3' A 3 12.947 18.396 10.716 28 H2* A 3 H2' A 3 11.212 19.339 12.082 29 2HO* A 3 2HO' A 3 13.242 19.200 13.980 30 H1* A 3 H1' A 3 12.528 21.754 12.679 31 H8 A 3 H8 A 3 12.463 20.526 9.002 32 1H6 A 3 H61 A 3 7.330 23.958 8.503 33 2H6 A 3 H62 A 3 8.563 23.089 7.616 34 H2 A 3 H2 A 3 8.621 24.025 12.780 35 1H5* A 4 H5' A 4 12.062 17.970 15.176 36 2H5* A 4 H5'' A 4 11.088 16.496 15.343 37 H4* A 4 H4' A 4 10.102 18.762 16.171 38 H3* A 4 H3' A 4 8.573 16.785 14.402 39 H2* A 4 H2' A 4 6.705 18.304 14.492 40 2HO* A 4 2HO' A 4 6.366 19.378 16.284 41 H1* A 4 H1' A 4 8.177 20.661 14.296 42 H8 A 4 H8 A 4 9.409 17.871 11.968 43 1H6 A 4 H61 A 4 5.321 20.107 7.878 44 2H6 A 4 H62 A 4 6.670 19.016 8.109 45 H2 A 4 H2 A 4 4.661 22.193 11.771 46 1H5* G 5 H5' G 5 6.378 18.133 17.837 47 2H5* G 5 H5'' G 5 5.228 16.947 18.486 48 H4* G 5 H4' G 5 4.289 19.224 17.759 49 H3* G 5 H3' G 5 3.139 16.578 16.752 50 H2* G 5 H2' G 5 1.584 17.812 15.417 51 2HO* G 5 2HO' G 5 2.265 20.204 16.793 52 H1* G 5 H1' G 5 3.256 20.008 14.822 53 H8 G 5 H8 G 5 5.038 16.729 14.164 54 H1 G 5 H1 G 5 1.065 18.524 9.453 55 1H2 G 5 H21 G 5 -0.255 20.168 10.161 56 2H2 G 5 H22 G 5 -0.014 20.939 11.713 57 1H5* U 6 H5' U 6 -0.190 18.134 16.985 58 2H5* U 6 H5'' U 6 -1.260 17.280 18.114 59 H4* U 6 H4' U 6 -2.353 17.120 16.030 60 H3* U 6 H3' U 6 -0.760 14.563 16.550 61 H2* U 6 H2' U 6 -1.345 13.796 14.380 62 2HO* U 6 2HO' U 6 -3.359 13.996 13.735 63 H1* U 6 H1' U 6 -1.782 16.398 13.190 64 H3 U 6 H3 U 6 1.096 14.645 10.142 65 H5 U 6 H5 U 6 3.318 14.606 13.728 66 H6 U 6 H6 U 6 1.325 15.367 14.886 67 1H5* U 7 H5' U 7 -1.796 11.578 19.508 68 2H5* U 7 H5'' U 7 -0.968 13.149 19.506 69 H4* U 7 H4' U 7 -1.501 11.988 16.823 70 H3* U 7 H3' U 7 0.446 10.652 18.787 71 H2* U 7 H2' U 7 1.996 10.440 16.961 72 2HO* U 7 2HO' U 7 0.757 9.676 15.335 73 H1* U 7 H1' U 7 1.480 12.912 15.780 74 H3 U 7 H3 U 7 3.291 13.070 20.780 75 H5 U 7 H5 U 7 5.724 13.768 17.406 76 H6 U 7 H6 U 7 3.811 13.229 16.008 77 1H5* C 8 H5' C 8 -4.553 11.646 15.824 78 2H5* C 8 H5'' C 8 -4.811 10.059 16.576 79 H4* C 8 H4' C 8 -5.102 9.716 14.253 80 H3* C 8 H3' C 8 -2.244 8.882 14.991 81 H2* C 8 H2' C 8 -2.033 8.189 12.699 82 2HO* C 8 2HO' C 8 -4.239 8.389 11.480 83 H1* C 8 H1' C 8 -3.595 10.284 11.621 84 1H4 C 8 H41 C 8 2.408 11.920 10.288 85 2H4 C 8 H42 C 8 2.827 12.067 11.979 86 H5 C 8 H5 C 8 1.175 11.729 13.773 87 H6 C 8 H6 C 8 -1.082 10.967 14.276 88 1H5* G 9 H5' G 9 -4.703 5.299 12.688 89 2H5* G 9 H5'' G 9 -3.935 3.967 13.575 90 H4* G 9 H4' G 9 -3.916 3.730 11.063 91 H3* G 9 H3' G 9 -1.249 3.799 12.571 92 H2* G 9 H2' G 9 -0.187 3.389 10.432 93 2HO* G 9 2HO' G 9 -1.354 1.945 9.347 94 H1* G 9 H1' G 9 -1.727 5.181 8.993 95 H8 G 9 H8 G 9 -0.791 6.233 12.599 96 H1 G 9 H1 G 9 3.399 7.986 8.062 97 1H2 G 9 H21 G 9 2.785 7.148 6.099 98 2H2 G 9 H22 G 9 1.459 6.017 5.953 99 1H5* G 10 H5' G 10 -0.834 -0.323 10.575 100 2H5* G 10 H5'' G 10 0.609 -0.896 11.437 101 H4* G 10 H4' G 10 0.715 -0.088 8.883 102 H3* G 10 H3' G 10 2.837 0.455 11.034 103 H2* G 10 H2' G 10 4.106 1.524 9.254 104 2HO* G 10 2HO' G 10 3.772 1.027 7.197 105 H1* G 10 H1' G 10 1.985 2.954 8.245 106 H8 G 10 H8 G 10 1.476 2.796 11.980 107 H1 G 10 H1 G 10 5.949 7.041 10.227 108 1H2 G 10 H21 G 10 6.578 6.662 8.133 109 2H2 G 10 H22 G 10 5.716 5.540 7.103 110 1H5* U 11 H5' U 11 5.106 -0.557 7.865 111 2H5* U 11 H5'' U 11 5.949 -2.080 8.207 112 H4* U 11 H4' U 11 7.606 -0.616 7.361 113 H3* U 11 H3' U 11 7.797 -0.591 10.412 114 H2* U 11 H2' U 11 9.762 0.808 10.039 115 2HO* U 11 2HO' U 11 10.037 1.082 7.486 116 H1* U 11 H1' U 11 8.618 2.361 8.053 117 H3 U 11 H3 U 11 9.140 4.914 11.843 118 H5 U 11 H5 U 11 5.511 2.822 12.392 119 H6 U 11 H6 U 11 6.070 1.507 10.429 120 1H5* C 12 H5' C 12 11.342 -2.537 8.966 121 2H5* C 12 H5'' C 12 11.795 -4.045 9.785 122 H4* C 12 H4' C 12 13.641 -2.508 9.981 123 H3* C 12 H3' C 12 12.039 -2.762 12.575 124 H2* C 12 H2' C 12 13.645 -1.272 13.578 125 2HO* C 12 2HO' C 12 15.608 -1.885 12.959 126 H1* C 12 H1' C 12 13.914 0.425 11.369 127 1H4 C 12 H41 C 12 9.907 3.243 15.436 128 2H4 C 12 H42 C 12 8.543 2.483 14.643 129 H5 C 12 H5 C 12 8.830 0.656 13.001 130 H6 C 12 H6 C 12 10.468 -0.587 11.676 131 1H5* U 13 H5' U 13 15.463 -4.475 14.886 132 2H5* U 13 H5'' U 13 14.393 -5.139 16.139 133 H4* U 13 H4' U 13 15.764 -2.876 16.524 134 H3* U 13 H3' U 13 12.906 -3.472 17.448 135 H2* U 13 H2' U 13 12.840 -1.231 18.359 136 2HO* U 13 2HO' U 13 15.225 -0.254 17.676 137 H1* U 13 H1' U 13 13.902 0.035 16.187 138 H3 U 13 H3 U 13 9.308 0.636 16.253 139 H5 U 13 H5 U 13 9.958 -2.995 14.212 140 H6 U 13 H6 U 13 12.298 -2.854 14.860 141 1H5* U 14 H5' U 14 13.044 -1.971 22.007 142 2H5* U 14 H5'' U 14 14.106 -1.738 20.617 143 H4* U 14 H4' U 14 14.689 -3.686 22.852 144 H3* U 14 H3' U 14 14.844 -0.919 23.281 145 H2* U 14 H2' U 14 16.639 -0.464 21.759 146 2HO* U 14 2HO' U 14 18.457 -0.357 22.973 147 H1* U 14 H1' U 14 17.951 -3.141 22.286 148 H3 U 14 H3 U 14 20.768 -2.020 18.869 149 H5 U 14 H5 U 14 16.933 -1.056 17.366 150 H6 U 14 H6 U 14 16.035 -1.681 19.506 151 1H5* C 15 H5' C 15 15.288 0.939 27.034 152 2H5* C 15 H5'' C 15 13.682 0.200 26.878 153 H4* C 15 H4' C 15 13.996 2.793 26.502 154 H3* C 15 H3' C 15 11.880 1.211 25.737 155 H2* C 15 H2' C 15 13.038 0.489 23.662 156 2HO* C 15 2HO' C 15 10.846 1.482 23.371 157 H1* C 15 H1' C 15 13.572 3.481 23.299 158 1H4 C 15 H41 C 15 17.998 1.853 18.973 159 2H4 C 15 H42 C 15 16.874 0.656 18.369 160 H5 C 15 H5 C 15 14.718 0.213 19.475 161 H6 C 15 H6 C 15 13.332 0.722 21.379 162 1H5* G 16 H5' G 16 10.085 5.957 23.309 163 2H5* G 16 H5'' G 16 10.669 5.565 21.679 164 H4* G 16 H4' G 16 12.173 6.602 24.056 165 H3* G 16 H3' G 16 12.463 6.918 21.019 166 H2* G 16 H2' G 16 14.704 7.727 21.514 167 2HO* G 16 2HO' G 16 15.217 7.733 23.918 168 H1* G 16 H1' G 16 15.282 5.695 23.279 169 H8 G 16 H8 G 16 16.847 6.085 20.895 170 H1 G 16 H1 G 16 12.731 2.043 18.102 171 1H2 G 16 H21 G 16 10.903 1.835 19.341 172 2H2 G 16 H22 G 16 10.712 2.679 20.862 173 1H5* G 17 H5' G 17 15.559 10.890 21.142 174 2H5* G 17 H5'' G 17 14.079 11.561 20.431 175 H4* G 17 H4' G 17 16.172 10.786 18.927 176 H3* G 17 H3' G 17 13.214 10.443 18.186 177 H2* G 17 H2' G 17 14.066 9.569 16.073 178 2HO* G 17 2HO' G 17 16.590 9.548 16.095 179 H1* G 17 H1' G 17 15.968 7.937 17.227 180 H8 G 17 H8 G 17 12.669 8.401 19.160 181 H1 G 17 H1 G 17 12.617 3.557 14.962 182 1H2 G 17 H21 G 17 14.469 3.565 13.764 183 2H2 G 17 H22 G 17 15.752 4.728 14.034 184 1H5* A 18 H5' A 18 15.196 12.353 14.677 185 2H5* A 18 H5'' A 18 13.850 12.848 13.631 186 H4* A 18 H4' A 18 15.436 10.783 13.006 187 H3* A 18 H3' A 18 12.396 10.874 12.592 188 H2* A 18 H2' A 18 12.664 8.705 11.549 189 2HO* A 18 2HO' A 18 14.521 8.119 10.625 190 H1* A 18 H1' A 18 14.560 7.755 13.366 191 H8 A 18 H8 A 18 11.875 9.471 15.368 192 1H6 A 18 H61 A 18 8.471 4.356 14.664 193 2H6 A 18 H62 A 18 8.706 5.801 15.622 194 H2 A 18 H2 A 18 12.014 4.024 11.947 195 1H5* C 19 H5' C 19 13.858 9.729 9.440 196 2H5* C 19 H5'' C 19 13.738 10.569 7.882 197 H4* C 19 H4' C 19 13.089 8.348 7.423 198 H3* C 19 H3' C 19 10.565 10.026 7.849 199 H2* C 19 H2' C 19 9.356 7.995 7.242 200 2HO* C 19 2HO' C 19 10.430 6.232 6.350 201 H1* C 19 H1' C 19 10.871 6.307 8.807 202 1H4 C 19 H41 C 19 6.011 8.090 12.515 203 2H4 C 19 H42 C 19 6.853 9.550 12.983 204 H5 C 19 H5 C 19 9.095 10.103 12.114 205 H6 C 19 H6 C 19 10.793 9.486 10.475 206 1H5* C 20 H5' C 20 10.506 9.889 3.005 207 2H5* C 20 H5'' C 20 9.475 11.313 2.752 208 H4* C 20 H4' C 20 8.597 8.912 2.110 209 H3* C 20 H3' C 20 6.992 11.071 3.560 210 H2* C 20 H2' C 20 5.145 9.524 3.673 211 2HO* C 20 2HO' C 20 4.890 8.012 2.184 212 H1* C 20 H1' C 20 6.618 7.270 4.311 213 1H4 C 20 H41 C 20 4.503 9.753 9.792 214 2H4 C 20 H42 C 20 6.002 10.635 9.980 215 H5 C 20 H5 C 20 7.799 10.539 8.295 216 H6 C 20 H6 C 20 8.392 9.747 6.064 217 1H5* G 21 H5' G 21 4.371 10.047 0.676 218 2H5* G 21 H5'' G 21 3.864 11.401 -0.353 219 H4* G 21 H4' G 21 1.840 10.608 0.519 220 H3* G 21 H3' G 21 2.800 12.863 2.352 221 H2* G 21 H2' G 21 0.799 12.491 3.641 222 2HO* G 21 2HO' G 21 -0.213 10.654 1.754 223 H1* G 21 H1' G 21 0.781 9.709 3.435 224 H8 G 21 H8 G 21 4.111 11.563 4.159 225 H1 G 21 H1 G 21 0.776 9.764 9.342 226 1H2 G 21 H21 G 21 -1.213 8.990 8.731 227 2H2 G 21 H22 G 21 -1.629 8.737 7.049 228 1H5* G 22 H5' G 22 -0.844 14.507 -0.250 229 2H5* G 22 H5'' G 22 -0.453 16.202 -0.606 230 H4* G 22 H4' G 22 -2.686 16.004 0.396 231 H3* G 22 H3' G 22 -0.552 17.382 2.097 232 H2* G 22 H2' G 22 -2.215 17.688 3.821 233 2HO* G 22 2HO' G 22 -4.399 16.601 2.681 234 H1* G 22 H1' G 22 -3.357 15.188 3.654 235 H8 G 22 H8 G 22 0.343 14.711 3.074 236 H1 G 22 H1 G 22 -1.173 15.567 9.256 237 1H2 G 22 H21 G 22 -3.291 16.210 9.436 238 2H2 G 22 H22 G 22 -4.310 16.456 8.035 239 1H5* C 23 H5' C 23 -3.678 20.133 2.191 240 2H5* C 23 H5'' C 23 -3.109 21.794 1.927 241 H4* C 23 H4' C 23 -4.216 21.538 4.119 242 H3* C 23 H3' C 23 -1.212 22.127 4.173 243 H2* C 23 H2' C 23 -1.358 22.141 6.577 244 2HO* C 23 2HO' C 23 -4.194 22.027 6.387 245 H1* C 23 H1' C 23 -3.174 20.037 6.824 246 1H4 C 23 H41 C 23 2.546 17.456 7.915 247 2H4 C 23 H42 C 23 2.900 17.404 6.203 248 H5 C 23 H5 C 23 1.340 18.279 4.508 249 H6 C 23 H6 C 23 -0.764 19.466 4.173 250 1H5* U 24 H5' U 24 -3.049 25.350 6.636 251 2H5* U 24 H5'' U 24 -1.861 26.668 6.703 252 H4* U 24 H4' U 24 -2.406 25.229 8.860 253 H3* U 24 H3' U 24 0.377 26.133 7.964 254 H2* U 24 H2' U 24 1.278 24.972 9.858 255 2HO* U 24 2HO' U 24 -0.429 24.149 11.441 256 H1* U 24 H1' U 24 -0.525 22.814 9.849 257 H3 U 24 H3 U 24 3.716 21.194 9.122 258 H5 U 24 H5 U 24 2.386 22.573 5.363 259 H6 U 24 H6 U 24 0.464 23.549 6.486 260 1H5* U 25 H5' U 25 -0.454 27.820 12.500 261 2H5* U 25 H5'' U 25 0.678 29.187 12.465 262 H4* U 25 H4' U 25 0.891 27.381 14.353 263 H3* U 25 H3' U 25 3.220 28.525 12.738 264 H2* U 25 H2' U 25 4.705 27.059 13.953 265 2HO* U 25 2HO' U 25 4.113 27.096 16.024 266 H1* U 25 H1' U 25 3.111 24.810 13.887 267 H3 U 25 H3 U 25 6.549 24.122 10.918 268 H5 U 25 H5 U 25 3.718 26.427 8.805 269 H6 U 25 H6 U 25 2.495 26.695 10.887 270 1H5* C 26 H5' C 26 4.772 29.815 16.875 271 2H5* C 26 H5'' C 26 5.721 31.231 16.381 272 H4* C 26 H4' C 26 6.919 29.043 17.281 273 H3* C 26 H3' C 26 7.835 30.748 14.911 274 H2* C 26 H2' C 26 9.633 29.197 14.580 275 2HO* C 26 2HO' C 26 9.730 27.511 16.477 276 H1* C 26 H1' C 26 8.235 26.862 15.317 277 1H4 C 26 H41 C 26 8.715 26.990 8.947 278 2H4 C 26 H42 C 26 7.140 27.747 8.851 279 H5 C 26 H5 C 26 6.002 28.661 10.832 280 H6 C 26 H6 C 26 6.073 28.820 13.266 281 1H5* C 27 H5' C 27 12.166 32.407 15.281 282 2H5* C 27 H5'' C 27 11.151 31.874 13.925 283 H4* C 27 H4' C 27 13.437 30.310 15.178 284 H3* C 27 H3' C 27 13.161 31.829 12.548 285 H2* C 27 H2' C 27 14.548 30.172 11.511 286 2HO* C 27 2HO' C 27 15.038 28.504 13.567 287 H1* C 27 H1' C 27 13.318 27.999 12.682 288 1H4 C 27 H41 C 27 10.417 29.059 7.091 289 2H4 C 27 H42 C 27 9.177 29.981 7.909 290 H5 C 27 H5 C 27 9.224 30.369 10.342 291 H6 C 27 H6 C 27 10.578 30.147 12.360 292 H3T C 27 H3T C 27 15.602 31.385 13.751 293 1HN1 NCO 28 1HN1 NCO 28 6.656 16.399 5.995 294 2HN1 NCO 28 2HN1 NCO 28 6.992 17.287 7.316 295 3HN1 NCO 28 3HN1 NCO 28 8.099 16.248 6.731 296 1HN2 NCO 28 1HN2 NCO 28 5.745 12.580 8.795 297 2HN2 NCO 28 2HN2 NCO 28 6.086 13.465 10.116 298 3HN2 NCO 28 3HN2 NCO 28 4.643 13.622 9.384 299 1HN3 NCO 28 1HN3 NCO 28 5.369 13.533 6.181 300 2HN3 NCO 28 2HN3 NCO 28 6.820 14.089 5.698 301 3HN3 NCO 28 3HN3 NCO 28 6.732 12.810 6.699 302 1HN4 NCO 28 1HN4 NCO 28 8.847 15.097 8.620 303 2HN4 NCO 28 2HN4 NCO 28 8.248 13.744 9.296 304 3HN4 NCO 28 3HN4 NCO 28 8.607 13.771 7.710 305 1HN5 NCO 28 1HN5 NCO 28 7.372 16.333 9.931 306 2HN5 NCO 28 2HN5 NCO 28 6.010 17.055 9.414 307 3HN5 NCO 28 3HN5 NCO 28 5.923 15.776 10.414 308 1HN6 NCO 28 1HN6 NCO 28 4.134 16.093 8.404 309 2HN6 NCO 28 2HN6 NCO 28 4.494 16.125 6.817 310 3HN6 NCO 28 3HN6 NCO 28 3.895 14.770 7.489 Start of MODEL 11 1 1H5* G 1 H5' G 1 18.480 24.409 1.327 2 2H5* G 1 H5'' G 1 17.546 22.919 1.078 3 H4* G 1 H4' G 1 18.050 23.483 3.490 4 H3* G 1 H3' G 1 15.173 23.131 2.533 5 H2* G 1 H2' G 1 14.382 23.735 4.681 6 2HO* G 1 2HO' G 1 16.425 23.809 6.297 7 H1* G 1 H1' G 1 16.430 25.524 5.412 8 H8 G 1 H8 G 1 13.615 24.982 2.800 9 H1 G 1 H1 G 1 13.804 30.795 5.520 10 1H2 G 1 H21 G 1 15.648 30.996 6.745 11 2H2 G 1 H22 G 1 16.719 29.643 7.028 12 H5T G 1 H5T G 1 16.491 25.558 1.121 13 1H5* G 2 H5' G 2 17.185 20.001 5.949 14 2H5* G 2 H5'' G 2 15.847 19.010 6.566 15 H4* G 2 H4' G 2 17.408 20.306 8.245 16 H3* G 2 H3' G 2 14.367 20.104 8.406 17 H2* G 2 H2' G 2 14.392 21.592 10.299 18 2HO* G 2 2HO' G 2 16.659 20.385 10.789 19 H1* G 2 H1' G 2 16.272 23.373 9.359 20 H8 G 2 H8 G 2 14.188 22.285 6.408 21 H1 G 2 H1 G 2 11.313 26.690 10.090 22 1H2 G 2 H21 G 2 12.428 26.930 11.995 23 2H2 G 2 H22 G 2 13.923 26.075 12.309 24 1H5* A 3 H5' A 3 15.656 19.092 12.419 25 2H5* A 3 H5'' A 3 14.730 17.684 12.980 26 H4* A 3 H4' A 3 14.501 19.733 14.425 27 H3* A 3 H3' A 3 12.014 18.526 13.114 28 H2* A 3 H2' A 3 10.709 20.239 14.184 29 2HO* A 3 2HO' A 3 12.413 21.592 15.676 30 H1* A 3 H1' A 3 12.535 22.326 13.863 31 H8 A 3 H8 A 3 12.434 20.382 10.632 32 1H6 A 3 H61 A 3 7.284 23.547 9.268 33 2H6 A 3 H62 A 3 8.584 22.578 8.610 34 H2 A 3 H2 A 3 8.304 24.354 13.541 35 1H5* A 4 H5' A 4 10.832 19.637 16.697 36 2H5* A 4 H5'' A 4 10.367 18.261 17.715 37 H4* A 4 H4' A 4 8.591 19.796 17.941 38 H3* A 4 H3' A 4 7.849 17.716 15.818 39 H2* A 4 H2' A 4 5.737 18.854 15.595 40 2HO* A 4 2HO' A 4 6.493 20.013 18.087 41 H1* A 4 H1' A 4 6.738 21.452 15.830 42 H8 A 4 H8 A 4 8.780 19.026 13.630 43 1H6 A 4 H61 A 4 5.253 21.086 8.966 44 2H6 A 4 H62 A 4 6.685 20.173 9.384 45 H2 A 4 H2 A 4 3.678 22.831 12.767 46 1H5* G 5 H5' G 5 4.903 18.705 18.634 47 2H5* G 5 H5'' G 5 3.849 17.378 19.163 48 H4* G 5 H4' G 5 2.695 19.467 18.253 49 H3* G 5 H3' G 5 2.120 16.686 17.131 50 H2* G 5 H2' G 5 0.622 17.675 15.553 51 2HO* G 5 2HO' G 5 -0.446 19.540 15.986 52 H1* G 5 H1' G 5 2.000 20.113 15.187 53 H8 G 5 H8 G 5 4.324 17.137 14.859 54 H1 G 5 H1 G 5 0.987 18.442 9.530 55 1H2 G 5 H21 G 5 -0.645 19.878 9.989 56 2H2 G 5 H22 G 5 -0.797 20.631 11.561 57 1H5* U 6 H5' U 6 -1.395 17.879 16.827 58 2H5* U 6 H5'' U 6 -2.529 16.893 17.771 59 H4* U 6 H4' U 6 -3.248 16.686 15.521 60 H3* U 6 H3' U 6 -1.586 14.277 16.366 61 H2* U 6 H2' U 6 -1.571 13.496 14.139 62 2HO* U 6 2HO' U 6 -4.154 14.622 14.207 63 H1* U 6 H1' U 6 -2.322 16.052 12.902 64 H3 U 6 H3 U 6 0.936 14.881 9.965 65 H5 U 6 H5 U 6 2.912 14.791 13.693 66 H6 U 6 H6 U 6 0.774 15.239 14.757 67 1H5* U 7 H5' U 7 -2.842 12.520 19.452 68 2H5* U 7 H5'' U 7 -1.355 13.408 19.842 69 H4* U 7 H4' U 7 -1.874 12.100 17.150 70 H3* U 7 H3' U 7 -0.520 10.970 19.647 71 H2* U 7 H2' U 7 1.386 10.428 18.380 72 2HO* U 7 2HO' U 7 0.960 9.733 16.094 73 H1* U 7 H1' U 7 0.560 11.942 15.976 74 H3 U 7 H3 U 7 5.209 11.532 16.401 75 H5 U 7 H5 U 7 3.987 14.823 18.733 76 H6 U 7 H6 U 7 1.691 14.151 18.347 77 1H5* C 8 H5' C 8 -4.708 11.593 15.390 78 2H5* C 8 H5'' C 8 -5.285 10.273 16.427 79 H4* C 8 H4' C 8 -4.767 9.058 14.541 80 H3* C 8 H3' C 8 -2.063 9.261 15.968 81 H2* C 8 H2' C 8 -1.131 8.081 14.098 82 2HO* C 8 2HO' C 8 -3.822 7.389 13.426 83 H1* C 8 H1' C 8 -2.916 9.125 12.141 84 1H4 C 8 H41 C 8 2.384 12.196 10.539 85 2H4 C 8 H42 C 8 2.917 12.354 12.197 86 H5 C 8 H5 C 8 1.654 11.394 14.072 87 H6 C 8 H6 C 8 -0.436 10.305 14.715 88 1H5* G 9 H5' G 9 -3.902 4.636 14.886 89 2H5* G 9 H5'' G 9 -2.575 3.632 15.508 90 H4* G 9 H4' G 9 -3.377 3.372 13.011 91 H3* G 9 H3' G 9 -0.463 3.450 13.937 92 H2* G 9 H2' G 9 0.188 3.208 11.622 93 2HO* G 9 2HO' G 9 -2.571 2.765 11.025 94 H1* G 9 H1' G 9 -1.660 4.970 10.569 95 H8 G 9 H8 G 9 -0.055 5.851 13.989 96 H1 G 9 H1 G 9 2.958 8.211 8.834 97 1H2 G 9 H21 G 9 2.057 7.377 6.982 98 2H2 G 9 H22 G 9 0.635 6.359 7.024 99 1H5* G 10 H5' G 10 -0.506 -0.541 11.646 100 2H5* G 10 H5'' G 10 0.980 -1.282 12.275 101 H4* G 10 H4' G 10 0.832 -0.416 9.764 102 H3* G 10 H3' G 10 3.227 -0.106 11.645 103 H2* G 10 H2' G 10 4.365 1.025 9.831 104 2HO* G 10 2HO' G 10 2.613 1.034 7.853 105 H1* G 10 H1' G 10 2.234 2.589 9.051 106 H8 G 10 H8 G 10 2.009 2.358 12.799 107 H1 G 10 H1 G 10 6.583 6.382 10.804 108 1H2 G 10 H21 G 10 7.022 6.037 8.656 109 2H2 G 10 H22 G 10 6.025 4.985 7.673 110 1H5* U 11 H5' U 11 5.484 -2.299 8.209 111 2H5* U 11 H5'' U 11 6.649 -3.137 9.252 112 H4* U 11 H4' U 11 7.501 -1.354 7.531 113 H3* U 11 H3' U 11 8.417 -1.427 10.450 114 H2* U 11 H2' U 11 9.912 0.382 9.812 115 2HO* U 11 2HO' U 11 10.767 -0.151 7.901 116 H1* U 11 H1' U 11 8.074 1.721 8.208 117 H3 U 11 H3 U 11 9.014 4.243 11.948 118 H5 U 11 H5 U 11 5.955 1.575 13.109 119 H6 U 11 H6 U 11 6.272 0.414 10.999 120 1H5* C 12 H5' C 12 11.802 -2.288 8.221 121 2H5* C 12 H5'' C 12 12.710 -3.772 8.580 122 H4* C 12 H4' C 12 14.273 -2.005 8.825 123 H3* C 12 H3' C 12 13.172 -2.841 11.552 124 H2* C 12 H2' C 12 14.600 -1.171 12.546 125 2HO* C 12 2HO' C 12 16.466 -1.678 11.328 126 H1* C 12 H1' C 12 14.213 0.785 10.595 127 1H4 C 12 H41 C 12 10.307 2.120 15.453 128 2H4 C 12 H42 C 12 9.049 1.133 14.744 129 H5 C 12 H5 C 12 9.473 -0.354 12.819 130 H6 C 12 H6 C 12 11.125 -1.015 11.142 131 1H5* U 13 H5' U 13 16.943 -2.729 13.257 132 2H5* U 13 H5'' U 13 16.852 -4.180 14.276 133 H4* U 13 H4' U 13 16.839 -1.936 15.487 134 H3* U 13 H3' U 13 14.619 -3.989 15.927 135 H2* U 13 H2' U 13 13.646 -2.459 17.524 136 2HO* U 13 2HO' U 13 15.137 -0.361 17.601 137 H1* U 13 H1' U 13 13.916 -0.190 16.002 138 H3 U 13 H3 U 13 9.482 -1.360 15.736 139 H5 U 13 H5 U 13 11.438 -3.840 12.941 140 H6 U 13 H6 U 13 13.557 -3.028 13.816 141 1H5* U 14 H5' U 14 18.448 -3.375 19.687 142 2H5* U 14 H5'' U 14 17.522 -4.247 20.919 143 H4* U 14 H4' U 14 18.643 -2.613 22.148 144 H3* U 14 H3' U 14 15.882 -2.223 22.133 145 H2* U 14 H2' U 14 15.813 -0.375 20.590 146 2HO* U 14 2HO' U 14 15.294 1.163 21.932 147 H1* U 14 H1' U 14 18.441 0.733 21.635 148 H3 U 14 H3 U 14 18.685 3.556 18.089 149 H5 U 14 H5 U 14 16.766 0.159 16.475 150 H6 U 14 H6 U 14 16.905 -0.869 18.655 151 1H5* C 15 H5' C 15 14.917 1.524 23.778 152 2H5* C 15 H5'' C 15 14.153 0.864 25.236 153 H4* C 15 H4' C 15 12.781 1.993 23.129 154 H3* C 15 H3' C 15 11.845 0.939 25.486 155 H2* C 15 H2' C 15 12.115 -1.409 24.745 156 2HO* C 15 2HO' C 15 9.480 -0.710 23.896 157 H1* C 15 H1' C 15 10.723 -0.618 22.154 158 1H4 C 15 H41 C 15 12.590 -6.798 21.802 159 2H4 C 15 H42 C 15 14.129 -6.236 21.188 160 H5 C 15 H5 C 15 14.646 -3.835 20.962 161 H6 C 15 H6 C 15 13.834 -1.581 21.354 162 1H5* G 16 H5' G 16 9.851 5.387 22.375 163 2H5* G 16 H5'' G 16 10.588 4.763 20.885 164 H4* G 16 H4' G 16 11.903 5.606 23.465 165 H3* G 16 H3' G 16 12.456 6.102 20.492 166 H2* G 16 H2' G 16 14.762 6.489 21.121 167 2HO* G 16 2HO' G 16 13.636 7.316 23.369 168 H1* G 16 H1' G 16 14.952 4.337 22.836 169 H8 G 16 H8 G 16 16.523 4.912 20.321 170 H1 G 16 H1 G 16 12.509 0.579 17.824 171 1H2 G 16 H21 G 16 10.739 0.334 19.131 172 2H2 G 16 H22 G 16 10.584 1.182 20.654 173 1H5* G 17 H5' G 17 16.018 9.650 21.067 174 2H5* G 17 H5'' G 17 14.636 10.556 20.418 175 H4* G 17 H4' G 17 16.629 9.686 18.845 176 H3* G 17 H3' G 17 13.651 9.782 18.151 177 H2* G 17 H2' G 17 14.209 8.797 16.024 178 2HO* G 17 2HO' G 17 16.926 9.380 16.697 179 H1* G 17 H1' G 17 16.154 7.028 16.957 180 H8 G 17 H8 G 17 12.693 7.733 18.628 181 H1 G 17 H1 G 17 13.114 2.282 15.279 182 1H2 G 17 H21 G 17 15.122 2.097 14.371 183 2H2 G 17 H22 G 17 16.334 3.351 14.527 184 1H5* A 18 H5' A 18 15.875 11.742 14.636 185 2H5* A 18 H5'' A 18 14.594 12.686 13.847 186 H4* A 18 H4' A 18 15.692 10.698 12.556 187 H3* A 18 H3' A 18 12.657 11.094 12.753 188 H2* A 18 H2' A 18 12.469 9.179 11.296 189 2HO* A 18 2HO' A 18 14.384 10.106 10.039 190 H1* A 18 H1' A 18 14.556 7.715 12.442 191 H8 A 18 H8 A 18 12.218 9.399 14.984 192 1H6 A 18 H61 A 18 8.836 4.222 14.605 193 2H6 A 18 H62 A 18 9.002 5.772 15.401 194 H2 A 18 H2 A 18 11.985 4.038 11.443 195 1H5* C 19 H5' C 19 13.722 10.940 8.373 196 2H5* C 19 H5'' C 19 12.410 11.775 7.518 197 H4* C 19 H4' C 19 12.798 9.253 7.039 198 H3* C 19 H3' C 19 10.044 10.405 7.707 199 H2* C 19 H2' C 19 9.191 8.160 7.341 200 2HO* C 19 2HO' C 19 10.663 6.545 6.477 201 H1* C 19 H1' C 19 11.235 6.841 8.660 202 1H4 C 19 H41 C 19 6.610 7.594 12.976 203 2H4 C 19 H42 C 19 7.184 9.202 13.362 204 H5 C 19 H5 C 19 9.021 10.279 12.119 205 H6 C 19 H6 C 19 10.594 10.008 10.275 206 1H5* C 20 H5' C 20 9.789 8.970 3.745 207 2H5* C 20 H5'' C 20 9.201 10.106 2.512 208 H4* C 20 H4' C 20 7.791 8.178 2.412 209 H3* C 20 H3' C 20 6.450 10.507 3.873 210 H2* C 20 H2' C 20 4.507 9.097 4.160 211 2HO* C 20 2HO' C 20 5.718 7.737 2.029 212 H1* C 20 H1' C 20 5.866 6.802 4.853 213 1H4 C 20 H41 C 20 4.475 9.724 10.342 214 2H4 C 20 H42 C 20 5.908 10.721 10.218 215 H5 C 20 H5 C 20 7.472 10.536 8.320 216 H6 C 20 H6 C 20 7.816 9.540 6.119 217 1H5* G 21 H5' G 21 3.899 9.662 0.675 218 2H5* G 21 H5'' G 21 3.414 11.037 -0.337 219 H4* G 21 H4' G 21 1.403 10.069 0.501 220 H3* G 21 H3' G 21 2.115 12.564 2.116 221 H2* G 21 H2' G 21 -0.008 12.185 3.258 222 2HO* G 21 2HO' G 21 -1.482 10.654 2.470 223 H1* G 21 H1' G 21 0.347 9.487 3.612 224 H8 G 21 H8 G 21 3.706 11.256 3.893 225 H1 G 21 H1 G 21 0.137 11.602 9.216 226 1H2 G 21 H21 G 21 -1.938 10.931 8.779 227 2H2 G 21 H22 G 21 -2.368 10.210 7.244 228 1H5* G 22 H5' G 22 -1.569 14.148 -0.380 229 2H5* G 22 H5'' G 22 -0.918 15.695 -0.961 230 H4* G 22 H4' G 22 -3.002 16.084 0.230 231 H3* G 22 H3' G 22 -0.492 17.017 1.710 232 H2* G 22 H2' G 22 -1.929 17.801 3.486 233 2HO* G 22 2HO' G 22 -3.554 18.772 2.306 234 H1* G 22 H1' G 22 -3.605 15.615 3.546 235 H8 G 22 H8 G 22 -0.044 14.439 2.834 236 H1 G 22 H1 G 22 -1.256 15.605 9.040 237 1H2 G 22 H21 G 22 -3.243 16.570 9.256 238 2H2 G 22 H22 G 22 -4.206 17.027 7.870 239 1H5* C 23 H5' C 23 -2.896 20.919 1.457 240 2H5* C 23 H5'' C 23 -1.643 22.135 1.778 241 H4* C 23 H4' C 23 -3.570 21.618 3.552 242 H3* C 23 H3' C 23 -0.623 22.156 4.196 243 H2* C 23 H2' C 23 -1.218 21.898 6.521 244 2HO* C 23 2HO' C 23 -3.944 21.979 5.671 245 H1* C 23 H1' C 23 -3.032 19.807 6.160 246 1H4 C 23 H41 C 23 2.464 17.241 8.153 247 2H4 C 23 H42 C 23 2.972 17.024 6.492 248 H5 C 23 H5 C 23 1.773 18.067 4.606 249 H6 C 23 H6 C 23 -0.227 19.312 3.973 250 1H5* U 24 H5' U 24 -2.661 25.948 5.849 251 2H5* U 24 H5'' U 24 -1.411 27.207 5.805 252 H4* U 24 H4' U 24 -2.258 26.381 8.115 253 H3* U 24 H3' U 24 0.707 26.604 7.390 254 H2* U 24 H2' U 24 1.226 25.798 9.589 255 2HO* U 24 2HO' U 24 -1.209 26.991 10.113 256 H1* U 24 H1' U 24 -0.919 23.999 9.827 257 H3 U 24 H3 U 24 3.145 21.812 9.999 258 H5 U 24 H5 U 24 2.144 22.103 5.910 259 H6 U 24 H6 U 24 0.330 23.593 6.536 260 1H5* U 25 H5' U 25 -0.107 29.347 11.327 261 2H5* U 25 H5'' U 25 1.137 30.580 11.028 262 H4* U 25 H4' U 25 1.139 29.352 13.311 263 H3* U 25 H3' U 25 3.621 29.701 11.564 264 H2* U 25 H2' U 25 4.884 28.473 13.209 265 2HO* U 25 2HO' U 25 2.832 29.390 14.823 266 H1* U 25 H1' U 25 2.991 26.522 13.728 267 H3 U 25 H3 U 25 6.396 24.573 11.335 268 H5 U 25 H5 U 25 3.930 26.414 8.448 269 H6 U 25 H6 U 25 2.705 27.458 10.270 270 1H5* C 26 H5' C 26 5.141 30.074 15.067 271 2H5* C 26 H5'' C 26 5.677 31.729 15.416 272 H4* C 26 H4' C 26 7.443 30.191 16.023 273 H3* C 26 H3' C 26 8.012 31.793 13.482 274 H2* C 26 H2' C 26 10.096 30.634 13.275 275 2HO* C 26 2HO' C 26 10.948 29.483 15.119 276 H1* C 26 H1' C 26 9.251 28.152 14.325 277 1H4 C 26 H41 C 26 9.746 27.361 8.030 278 2H4 C 26 H42 C 26 8.138 28.009 7.792 279 H5 C 26 H5 C 26 6.750 28.790 9.674 280 H6 C 26 H6 C 26 6.749 29.304 12.061 281 1H5* C 27 H5' C 27 11.042 34.296 12.861 282 2H5* C 27 H5'' C 27 10.467 32.733 12.245 283 H4* C 27 H4' C 27 13.229 32.867 13.399 284 H3* C 27 H3' C 27 12.422 33.997 10.683 285 H2* C 27 H2' C 27 14.454 33.086 9.787 286 2HO* C 27 2HO' C 27 15.355 31.989 12.171 287 H1* C 27 H1' C 27 14.225 30.639 11.045 288 1H4 C 27 H41 C 27 11.410 30.370 5.270 289 2H4 C 27 H42 C 27 9.883 30.179 6.100 290 H5 C 27 H5 C 27 9.641 30.621 8.514 291 H6 C 27 H6 C 27 10.856 31.090 10.579 292 H3T C 27 H3T C 27 14.104 34.652 12.858 293 1HN1 NCO 28 1HN1 NCO 28 4.477 15.763 7.309 294 2HN1 NCO 28 2HN1 NCO 28 5.854 16.502 6.857 295 3HN1 NCO 28 3HN1 NCO 28 5.432 15.084 6.180 296 1HN2 NCO 28 1HN2 NCO 28 8.392 13.490 9.638 297 2HN2 NCO 28 2HN2 NCO 28 7.438 14.169 10.768 298 3HN2 NCO 28 3HN2 NCO 28 7.016 12.751 10.091 299 1HN3 NCO 28 1HN3 NCO 28 4.106 13.640 8.189 300 2HN3 NCO 28 2HN3 NCO 28 5.196 12.436 8.106 301 3HN3 NCO 28 3HN3 NCO 28 4.761 13.041 9.552 302 1HN4 NCO 28 1HN4 NCO 28 7.823 12.729 7.505 303 2HN4 NCO 28 2HN4 NCO 28 6.669 13.128 6.430 304 3HN4 NCO 28 3HN4 NCO 28 8.009 14.041 6.563 305 1HN5 NCO 28 1HN5 NCO 28 7.671 16.818 8.842 306 2HN5 NCO 28 2HN5 NCO 28 8.762 15.614 8.761 307 3HN5 NCO 28 3HN5 NCO 28 8.108 16.213 7.397 308 1HN6 NCO 28 1HN6 NCO 28 5.047 16.525 9.443 309 2HN6 NCO 28 2HN6 NCO 28 4.859 15.212 10.385 310 3HN6 NCO 28 3HN6 NCO 28 6.199 16.124 10.519 Start of MODEL 12 1 1H5* G 1 H5' G 1 12.539 21.033 -1.155 2 2H5* G 1 H5'' G 1 12.794 19.831 0.127 3 H4* G 1 H4' G 1 14.542 21.629 0.043 4 H3* G 1 H3' G 1 12.845 21.313 2.570 5 H2* G 1 H2' G 1 14.120 23.114 3.541 6 2HO* G 1 2HO' G 1 15.900 22.368 1.525 7 H1* G 1 H1' G 1 14.105 24.763 1.345 8 H8 G 1 H8 G 1 10.774 22.970 1.440 9 H1 G 1 H1 G 1 11.113 27.995 5.418 10 1H2 G 1 H21 G 1 13.228 28.630 5.659 11 2H2 G 1 H22 G 1 14.510 27.956 4.677 12 H5T G 1 H5T G 1 10.642 21.222 -0.312 13 1H5* G 2 H5' G 2 16.400 23.003 4.086 14 2H5* G 2 H5'' G 2 17.141 21.592 4.864 15 H4* G 2 H4' G 2 17.249 23.226 6.530 16 H3* G 2 H3' G 2 14.642 21.679 6.985 17 H2* G 2 H2' G 2 14.295 23.097 8.897 18 2HO* G 2 2HO' G 2 17.041 23.832 8.602 19 H1* G 2 H1' G 2 15.399 25.432 7.769 20 H8 G 2 H8 G 2 13.008 24.087 5.238 21 H1 G 2 H1 G 2 10.044 26.885 10.186 22 1H2 G 2 H21 G 2 11.503 27.294 11.815 23 2H2 G 2 H22 G 2 13.148 26.705 11.746 24 1H5* A 3 H5' A 3 16.302 21.584 10.608 25 2H5* A 3 H5'' A 3 16.728 19.953 11.166 26 H4* A 3 H4' A 3 15.478 20.757 12.960 27 H3* A 3 H3' A 3 13.513 19.358 11.076 28 H2* A 3 H2' A 3 11.742 20.009 12.553 29 2HO* A 3 2HO' A 3 12.073 20.106 14.660 30 H1* A 3 H1' A 3 12.800 22.504 13.308 31 H8 A 3 H8 A 3 12.735 21.529 9.555 32 1H6 A 3 H61 A 3 7.339 24.566 9.415 33 2H6 A 3 H62 A 3 8.580 23.802 8.450 34 H2 A 3 H2 A 3 8.719 24.405 13.661 35 1H5* A 4 H5' A 4 13.025 18.548 15.355 36 2H5* A 4 H5'' A 4 12.357 16.931 15.654 37 H4* A 4 H4' A 4 11.052 18.879 16.641 38 H3* A 4 H3' A 4 9.713 16.889 14.744 39 H2* A 4 H2' A 4 7.676 18.130 14.990 40 2HO* A 4 2HO' A 4 8.968 19.154 17.315 41 H1* A 4 H1' A 4 8.826 20.687 15.170 42 H8 A 4 H8 A 4 10.087 18.367 12.356 43 1H6 A 4 H61 A 4 5.668 21.009 8.897 44 2H6 A 4 H62 A 4 7.036 19.918 8.888 45 H2 A 4 H2 A 4 5.198 22.473 13.091 46 1H5* G 5 H5' G 5 7.546 17.846 18.309 47 2H5* G 5 H5'' G 5 6.496 16.549 18.915 48 H4* G 5 H4' G 5 5.415 18.823 18.318 49 H3* G 5 H3' G 5 4.360 16.130 17.345 50 H2* G 5 H2' G 5 2.690 17.265 16.073 51 2HO* G 5 2HO' G 5 3.186 19.760 17.268 52 H1* G 5 H1' G 5 4.174 19.589 15.453 53 H8 G 5 H8 G 5 6.115 16.438 14.643 54 H1 G 5 H1 G 5 1.903 18.156 10.116 55 1H2 G 5 H21 G 5 0.509 19.689 10.922 56 2H2 G 5 H22 G 5 0.758 20.423 12.490 57 1H5* U 6 H5' U 6 0.863 17.876 17.453 58 2H5* U 6 H5'' U 6 -0.161 16.926 18.548 59 H4* U 6 H4' U 6 -1.215 16.819 16.419 60 H3* U 6 H3' U 6 0.409 14.285 16.957 61 H2* U 6 H2' U 6 -0.166 13.515 14.785 62 2HO* U 6 2HO' U 6 -2.336 13.547 14.822 63 H1* U 6 H1' U 6 -0.634 16.132 13.627 64 H3 U 6 H3 U 6 2.250 14.612 10.476 65 H5 U 6 H5 U 6 4.401 14.084 14.068 66 H6 U 6 H6 U 6 2.439 14.862 15.271 67 1H5* U 7 H5' U 7 -1.310 11.098 19.514 68 2H5* U 7 H5'' U 7 -0.159 12.411 19.843 69 H4* U 7 H4' U 7 -1.013 12.290 17.031 70 H3* U 7 H3' U 7 0.333 9.845 18.259 71 H2* U 7 H2' U 7 1.905 9.804 16.453 72 2HO* U 7 2HO' U 7 1.163 10.218 14.523 73 H1* U 7 H1' U 7 2.194 12.557 16.087 74 H3 U 7 H3 U 7 3.743 10.622 20.797 75 H5 U 7 H5 U 7 6.420 11.611 17.690 76 H6 U 7 H6 U 7 4.495 12.114 16.293 77 1H5* C 8 H5' C 8 -2.330 11.120 15.535 78 2H5* C 8 H5'' C 8 -4.055 11.519 15.611 79 H4* C 8 H4' C 8 -4.603 9.986 13.906 80 H3* C 8 H3' C 8 -1.846 8.731 14.368 81 H2* C 8 H2' C 8 -1.855 8.129 12.040 82 2HO* C 8 2HO' C 8 -4.650 8.679 12.218 83 H1* C 8 H1' C 8 -3.114 10.462 11.104 84 1H4 C 8 H41 C 8 3.130 11.081 9.924 85 2H4 C 8 H42 C 8 3.391 11.730 11.529 86 H5 C 8 H5 C 8 1.639 11.711 13.255 87 H6 C 8 H6 C 8 -0.700 11.200 13.703 88 1H5* G 9 H5' G 9 -4.028 6.551 11.587 89 2H5* G 9 H5'' G 9 -4.309 4.937 12.269 90 H4* G 9 H4' G 9 -3.614 4.476 10.081 91 H3* G 9 H3' G 9 -1.149 4.369 11.893 92 H2* G 9 H2' G 9 0.151 3.858 9.934 93 2HO* G 9 2HO' G 9 -0.918 3.270 7.967 94 H1* G 9 H1' G 9 -1.156 5.583 8.189 95 H8 G 9 H8 G 9 -0.165 6.548 11.845 96 H1 G 9 H1 G 9 3.827 8.535 7.230 97 1H2 G 9 H21 G 9 3.109 7.826 5.249 98 2H2 G 9 H22 G 9 1.759 6.724 5.098 99 1H5* G 10 H5' G 10 -1.092 0.713 8.817 100 2H5* G 10 H5'' G 10 -0.433 -0.500 9.933 101 H4* G 10 H4' G 10 0.852 -0.195 7.772 102 H3* G 10 H3' G 10 2.253 0.209 10.464 103 H2* G 10 H2' G 10 4.287 0.618 9.221 104 2HO* G 10 2HO' G 10 2.785 -0.547 7.115 105 H1* G 10 H1' G 10 3.171 2.241 7.301 106 H8 G 10 H8 G 10 1.777 2.492 10.910 107 H1 G 10 H1 G 10 6.518 6.578 9.505 108 1H2 G 10 H21 G 10 7.394 6.071 7.524 109 2H2 G 10 H22 G 10 6.661 4.880 6.473 110 1H5* U 11 H5' U 11 4.937 -3.256 8.527 111 2H5* U 11 H5'' U 11 5.808 -3.690 10.012 112 H4* U 11 H4' U 11 7.051 -2.544 7.937 113 H3* U 11 H3' U 11 7.581 -1.945 10.894 114 H2* U 11 H2' U 11 9.309 -0.429 10.090 115 2HO* U 11 2HO' U 11 9.194 -2.137 7.950 116 H1* U 11 H1' U 11 7.799 0.665 8.047 117 H3 U 11 H3 U 11 8.078 3.927 11.252 118 H5 U 11 H5 U 11 5.146 1.258 12.698 119 H6 U 11 H6 U 11 5.711 -0.237 10.868 120 1H5* C 12 H5' C 12 11.612 -4.511 10.377 121 2H5* C 12 H5'' C 12 11.797 -4.807 12.118 122 H4* C 12 H4' C 12 13.433 -3.157 10.789 123 H3* C 12 H3' C 12 12.349 -2.795 13.627 124 H2* C 12 H2' C 12 13.513 -0.678 13.718 125 2HO* C 12 2HO' C 12 15.325 -0.445 12.640 126 H1* C 12 H1' C 12 12.832 0.186 11.192 127 1H4 C 12 H41 C 12 8.463 2.392 15.304 128 2H4 C 12 H42 C 12 7.396 1.077 14.865 129 H5 C 12 H5 C 12 8.075 -0.700 13.302 130 H6 C 12 H6 C 12 9.932 -1.597 11.996 131 1H5* U 13 H5' U 13 16.561 -4.202 15.337 132 2H5* U 13 H5'' U 13 15.844 -4.814 16.841 133 H4* U 13 H4' U 13 17.220 -2.531 16.792 134 H3* U 13 H3' U 13 14.646 -3.058 18.367 135 H2* U 13 H2' U 13 14.802 -0.786 19.170 136 2HO* U 13 2HO' U 13 17.466 -1.031 18.206 137 H1* U 13 H1' U 13 15.564 0.356 16.756 138 H3 U 13 H3 U 13 11.252 1.491 18.072 139 H5 U 13 H5 U 13 10.917 -1.860 15.530 140 H6 U 13 H6 U 13 13.335 -2.093 15.644 141 1H5* U 14 H5' U 14 18.063 -3.393 22.040 142 2H5* U 14 H5'' U 14 17.090 -4.522 23.000 143 H4* U 14 H4' U 14 17.189 -2.905 24.593 144 H3* U 14 H3' U 14 14.786 -2.352 23.256 145 H2* U 14 H2' U 14 15.622 -0.496 21.943 146 2HO* U 14 2HO' U 14 14.520 1.032 22.882 147 H1* U 14 H1' U 14 17.368 0.353 24.290 148 H3 U 14 H3 U 14 19.636 3.418 21.863 149 H5 U 14 H5 U 14 18.559 0.570 18.947 150 H6 U 14 H6 U 14 17.438 -0.699 20.691 151 1H5* C 15 H5' C 15 13.456 1.447 24.652 152 2H5* C 15 H5'' C 15 12.055 0.830 25.549 153 H4* C 15 H4' C 15 11.864 2.263 23.225 154 H3* C 15 H3' C 15 9.894 1.094 24.751 155 H2* C 15 H2' C 15 10.253 -1.170 23.850 156 2HO* C 15 2HO' C 15 8.130 0.280 22.925 157 H1* C 15 H1' C 15 10.340 0.044 21.060 158 1H4 C 15 H41 C 15 11.613 -6.283 20.754 159 2H4 C 15 H42 C 15 13.309 -5.881 20.908 160 H5 C 15 H5 C 15 14.071 -3.598 21.423 161 H6 C 15 H6 C 15 13.380 -1.293 21.736 162 1H5* G 16 H5' G 16 10.009 5.064 20.341 163 2H5* G 16 H5'' G 16 11.023 3.992 21.327 164 H4* G 16 H4' G 16 10.123 6.167 22.982 165 H3* G 16 H3' G 16 11.347 7.033 20.313 166 H2* G 16 H2' G 16 12.575 8.706 21.559 167 2HO* G 16 2HO' G 16 12.019 8.319 24.061 168 H1* G 16 H1' G 16 13.418 6.994 23.522 169 H8 G 16 H8 G 16 14.866 8.435 21.085 170 H1 G 16 H1 G 16 15.377 2.303 19.264 171 1H2 G 16 H21 G 16 13.979 1.042 20.450 172 2H2 G 16 H22 G 16 12.803 1.745 21.537 173 1H5* G 17 H5' G 17 11.786 11.163 20.340 174 2H5* G 17 H5'' G 17 11.227 11.447 18.683 175 H4* G 17 H4' G 17 13.679 10.446 19.254 176 H3* G 17 H3' G 17 11.874 9.868 16.857 177 H2* G 17 H2' G 17 13.495 8.253 16.083 178 2HO* G 17 2HO' G 17 15.242 8.912 18.214 179 H1* G 17 H1' G 17 13.922 7.029 18.488 180 H8 G 17 H8 G 17 10.395 8.350 18.339 181 H1 G 17 H1 G 17 11.128 2.686 15.416 182 1H2 G 17 H21 G 17 13.288 2.207 15.230 183 2H2 G 17 H22 G 17 14.520 3.190 15.992 184 1H5* A 18 H5' A 18 15.173 10.598 15.109 185 2H5* A 18 H5'' A 18 15.317 11.768 13.782 186 H4* A 18 H4' A 18 15.807 9.639 12.841 187 H3* A 18 H3' A 18 12.916 10.433 12.202 188 H2* A 18 H2' A 18 12.774 8.385 10.933 189 2HO* A 18 2HO' A 18 15.558 7.956 11.313 190 H1* A 18 H1' A 18 14.215 6.805 12.727 191 H8 A 18 H8 A 18 11.842 9.060 14.649 192 1H6 A 18 H61 A 18 7.498 4.785 13.565 193 2H6 A 18 H62 A 18 7.843 6.308 14.350 194 H2 A 18 H2 A 18 11.062 3.788 11.056 195 1H5* C 19 H5' C 19 14.508 8.983 8.588 196 2H5* C 19 H5'' C 19 14.164 10.165 7.309 197 H4* C 19 H4' C 19 13.338 7.996 6.622 198 H3* C 19 H3' C 19 11.112 9.936 7.410 199 H2* C 19 H2' C 19 9.551 8.201 6.840 200 2HO* C 19 2HO' C 19 11.703 7.386 5.245 201 H1* C 19 H1' C 19 11.108 6.028 7.726 202 1H4 C 19 H41 C 19 6.730 6.907 12.278 203 2H4 C 19 H42 C 19 7.542 8.345 12.858 204 H5 C 19 H5 C 19 9.399 9.391 11.614 205 H6 C 19 H6 C 19 10.929 9.120 9.731 206 1H5* C 20 H5' C 20 10.974 9.776 2.587 207 2H5* C 20 H5'' C 20 10.428 11.417 2.187 208 H4* C 20 H4' C 20 8.991 9.552 1.269 209 H3* C 20 H3' C 20 7.781 11.666 3.118 210 H2* C 20 H2' C 20 5.650 10.557 2.863 211 2HO* C 20 2HO' C 20 6.898 8.926 0.874 212 H1* C 20 H1' C 20 6.589 7.978 3.123 213 1H4 C 20 H41 C 20 4.870 9.995 8.930 214 2H4 C 20 H42 C 20 6.515 10.493 9.253 215 H5 C 20 H5 C 20 8.301 10.292 7.569 216 H6 C 20 H6 C 20 8.783 9.737 5.244 217 1H5* G 21 H5' G 21 5.100 12.728 -0.592 218 2H5* G 21 H5'' G 21 4.691 14.363 -0.036 219 H4* G 21 H4' G 21 2.834 12.502 -0.131 220 H3* G 21 H3' G 21 3.220 14.391 2.246 221 H2* G 21 H2' G 21 1.210 13.333 3.139 222 2HO* G 21 2HO' G 21 0.716 11.575 1.118 223 H1* G 21 H1' G 21 1.951 10.752 2.489 224 H8 G 21 H8 G 21 5.020 12.688 3.619 225 H1 G 21 H1 G 21 1.358 10.599 8.460 226 1H2 G 21 H21 G 21 -0.589 9.868 7.676 227 2H2 G 21 H22 G 21 -0.902 9.735 5.960 228 1H5* G 22 H5' G 22 -0.542 15.424 0.431 229 2H5* G 22 H5'' G 22 -0.722 17.129 -0.034 230 H4* G 22 H4' G 22 -2.606 16.672 1.313 231 H3* G 22 H3' G 22 -0.427 18.023 2.981 232 H2* G 22 H2' G 22 -1.908 17.882 4.884 233 2HO* G 22 2HO' G 22 -3.765 17.980 2.924 234 H1* G 22 H1' G 22 -2.784 15.306 4.430 235 H8 G 22 H8 G 22 0.899 15.577 3.465 236 H1 G 22 H1 G 22 -0.127 14.848 9.768 237 1H2 G 22 H21 G 22 -2.293 15.046 10.213 238 2H2 G 22 H22 G 22 -3.468 15.402 8.966 239 1H5* C 23 H5' C 23 -3.658 20.736 3.654 240 2H5* C 23 H5'' C 23 -2.993 22.362 3.907 241 H4* C 23 H4' C 23 -4.034 21.227 5.942 242 H3* C 23 H3' C 23 -1.145 22.244 6.024 243 H2* C 23 H2' C 23 -1.073 21.514 8.315 244 2HO* C 23 2HO' C 23 -3.504 22.392 8.339 245 H1* C 23 H1' C 23 -2.666 19.227 7.993 246 1H4 C 23 H41 C 23 3.330 17.132 8.380 247 2H4 C 23 H42 C 23 3.602 17.479 6.687 248 H5 C 23 H5 C 23 1.892 18.557 5.272 249 H6 C 23 H6 C 23 -0.330 19.567 5.266 250 1H5* U 24 H5' U 24 -3.348 24.599 8.792 251 2H5* U 24 H5'' U 24 -3.020 26.343 8.843 252 H4* U 24 H4' U 24 -2.488 25.290 10.995 253 H3* U 24 H3' U 24 -0.085 26.296 9.388 254 H2* U 24 H2' U 24 1.324 25.543 11.171 255 2HO* U 24 2HO' U 24 0.616 25.971 13.114 256 H1* U 24 H1' U 24 -0.162 23.253 11.861 257 H3 U 24 H3 U 24 4.003 21.911 10.461 258 H5 U 24 H5 U 24 1.796 22.566 6.925 259 H6 U 24 H6 U 24 0.033 23.532 8.292 260 1H5* U 25 H5' U 25 -0.173 28.390 13.917 261 2H5* U 25 H5'' U 25 0.870 29.767 13.509 262 H4* U 25 H4' U 25 1.522 28.210 15.509 263 H3* U 25 H3' U 25 3.469 29.146 13.341 264 H2* U 25 H2' U 25 5.196 27.909 14.499 265 2HO* U 25 2HO' U 25 4.265 26.830 16.590 266 H1* U 25 H1' U 25 3.681 25.654 15.024 267 H3 U 25 H3 U 25 6.466 24.304 11.673 268 H5 U 25 H5 U 25 3.661 26.790 9.737 269 H6 U 25 H6 U 25 2.754 27.342 11.923 270 1H5* C 26 H5' C 26 5.511 30.422 16.730 271 2H5* C 26 H5'' C 26 6.143 32.070 16.536 272 H4* C 26 H4' C 26 7.975 30.472 16.831 273 H3* C 26 H3' C 26 7.752 31.673 14.023 274 H2* C 26 H2' C 26 9.700 30.404 13.427 275 2HO* C 26 2HO' C 26 10.057 30.014 16.237 276 H1* C 26 H1' C 26 9.112 28.127 14.981 277 1H4 C 26 H41 C 26 7.689 26.677 8.932 278 2H4 C 26 H42 C 26 6.133 27.465 9.072 279 H5 C 26 H5 C 26 5.540 28.860 11.019 280 H6 C 26 H6 C 26 6.253 29.571 13.242 281 1H5* C 27 H5' C 27 10.652 33.738 12.162 282 2H5* C 27 H5'' C 27 9.771 32.214 11.932 283 H4* C 27 H4' C 27 12.767 32.174 12.226 284 H3* C 27 H3' C 27 11.208 32.876 9.696 285 H2* C 27 H2' C 27 12.844 31.628 8.459 286 2HO* C 27 2HO' C 27 14.302 31.791 10.900 287 H1* C 27 H1' C 27 12.938 29.501 10.229 288 1H4 C 27 H41 C 27 8.670 28.097 5.683 289 2H4 C 27 H42 C 27 7.381 28.659 6.724 290 H5 C 27 H5 C 27 7.817 29.599 8.961 291 H6 C 27 H6 C 27 9.563 30.347 10.494 292 H3T C 27 H3T C 27 13.416 33.961 9.501 293 1HN1 NCO 28 1HN1 NCO 28 8.925 15.926 9.488 294 2HN1 NCO 28 2HN1 NCO 28 9.440 14.428 9.118 295 3HN1 NCO 28 3HN1 NCO 28 9.518 15.613 8.007 296 1HN2 NCO 28 1HN2 NCO 28 4.722 13.922 8.240 297 2HN2 NCO 28 2HN2 NCO 28 4.808 15.096 7.117 298 3HN2 NCO 28 3HN2 NCO 28 5.319 13.593 6.763 299 1HN3 NCO 28 1HN3 NCO 28 6.213 16.950 7.192 300 2HN3 NCO 28 2HN3 NCO 28 7.834 17.053 7.276 301 3HN3 NCO 28 3HN3 NCO 28 7.133 16.243 6.053 302 1HN4 NCO 28 1HN4 NCO 28 7.383 13.951 5.726 303 2HN4 NCO 28 2HN4 NCO 28 8.858 14.054 6.404 304 3HN4 NCO 28 3HN4 NCO 28 7.900 12.782 6.733 305 1HN5 NCO 28 1HN5 NCO 28 7.103 13.286 10.193 306 2HN5 NCO 28 2HN5 NCO 28 6.409 12.476 8.968 307 3HN5 NCO 28 3HN5 NCO 28 8.029 12.578 9.058 308 1HN6 NCO 28 1HN6 NCO 28 5.383 15.472 9.841 309 2HN6 NCO 28 2HN6 NCO 28 6.857 15.574 10.521 310 3HN6 NCO 28 3HN6 NCO 28 6.343 16.744 9.515
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