NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
10292 | 1pik | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H5* C 1 1H5* C 1 1.218 -5.064 -17.568 2 2H5* C 1 2H5* C 1 0.257 -4.095 -18.732 3 H4* C 1 H4* C 1 2.043 -2.164 -17.597 4 H3* C 1 H3* C 1 1.555 -4.398 -15.562 5 1H2* C 1 1H2* C 1 0.486 -3.145 -14.138 6 2H2* C 1 2H2* C 1 1.858 -1.813 -14.212 7 H1* C 1 H1* C 1 0.552 -0.628 -15.714 8 1H4 C 1 1H4 C 1 -5.847 -0.987 -14.901 9 2H4 C 1 2H4 C 1 -5.481 0.652 -14.445 10 H5 C 1 H5 C 1 -4.313 -2.679 -15.121 11 H6 C 1 H6 C 1 -1.704 -3.102 -15.535 12 H5T C 1 H5* C 1 3.033 -4.527 -18.693 13 1H5* G 2 1H5* G 2 6.467 -4.516 -12.679 14 2H5* G 2 2H5* G 2 4.729 -4.904 -12.720 15 H4* G 2 H4* G 2 5.918 -2.096 -12.138 16 H3* G 2 H3* G 2 4.871 -4.457 -10.520 17 1H2* G 2 1H2* G 2 3.134 -3.306 -9.523 18 2H2* G 2 2H2* G 2 4.233 -1.892 -9.109 19 H1* G 2 H1* G 2 3.549 -0.703 -11.134 20 H8 G 2 H8 G 2 1.882 -4.025 -11.595 21 H1 G 2 H1 G 2 -2.333 0.799 -11.112 22 1H2 G 2 1H2 G 2 0.408 2.789 -10.708 23 2H2 G 2 2H2 G 2 -1.344 2.625 -10.756 24 1H5* G 3 1H5* G 3 8.376 -1.399 -8.278 25 2H5* G 3 2H5* G 3 9.577 -2.224 -7.256 26 H4* G 3 H4* G 3 7.933 -0.569 -6.119 27 H3* G 3 H3* G 3 9.089 -2.948 -5.079 28 1H2* G 3 1H2* G 3 6.908 -4.108 -5.135 29 2H2* G 3 2H2* G 3 6.826 -3.312 -3.417 30 H1* G 3 H1* G 3 5.692 -1.283 -4.504 31 H8 G 3 H8 G 3 4.853 -4.821 -6.198 32 H1 G 3 H1 G 3 -0.251 -1.247 -4.551 33 1H2 G 3 1H2 G 3 1.940 1.260 -4.145 34 2H2 G 3 2H2 G 3 0.268 0.712 -4.201 35 1H5* A 4 1H5* A 4 8.064 1.974 -3.456 36 2H5* A 4 2H5* A 4 9.427 2.563 -2.457 37 H4* A 4 H4* A 4 7.396 3.465 -1.722 38 H3* A 4 H3* A 4 9.040 1.941 0.194 39 1H2* A 4 1H2* A 4 7.368 0.218 0.733 40 2H2* A 4 2H2* A 4 6.661 1.583 1.739 41 H1* A 4 H1* A 4 5.049 2.138 0.085 42 H8 A 4 H8 A 4 6.661 -1.377 -0.897 43 1H6 A 4 1H6 A 4 0.961 -3.419 -1.981 44 2H6 A 4 2H6 A 4 2.669 -3.758 -2.032 45 H2 A 4 H2 A 4 0.562 0.859 -0.616 46 1H5* T 5 1H5* T 5 4.940 4.556 0.350 47 2H5* T 5 2H5* T 5 5.380 6.080 1.222 48 H4* T 5 H4* T 5 2.957 5.783 1.437 49 H3* T 5 H3* T 5 4.694 5.777 3.752 50 1H2* T 5 1H2* T 5 3.894 3.685 4.544 51 2H2* T 5 2H2* T 5 2.320 4.612 4.953 52 H1* T 5 H1* T 5 1.238 3.700 2.948 53 H3 T 5 H3 T 5 1.101 -0.848 2.746 54 1H5M T 5 1H5M T 5 5.559 -1.197 4.183 55 2H5M T 5 2H5M T 5 6.013 -0.719 2.523 56 3H5M T 5 3H5M T 5 6.284 0.415 3.899 57 H6 T 5 H6 T 5 4.645 2.304 3.153 58 1H5* C 6 1H5* C 6 0.229 6.663 3.998 59 2H5* C 6 2H5* C 6 -0.436 7.933 5.091 60 H4* C 6 H4* C 6 -1.773 5.769 5.134 61 H3* C 6 H3* C 6 -0.224 6.721 7.632 62 1H2* C 6 1H2* C 6 -0.055 4.546 8.497 63 2H2* C 6 2H2* C 6 -1.872 4.280 8.197 64 H1* C 6 H1* C 6 -1.506 3.135 6.105 65 1H4 C 6 1H4 C 6 4.345 0.153 7.170 66 2H4 C 6 2H4 C 6 3.197 -1.043 6.637 67 H5 C 6 H5 C 6 3.795 2.465 7.260 68 H6 C 6 H6 C 6 1.866 4.129 7.247 69 1H5* C 7 1H5* C 7 -3.996 4.648 6.959 70 2H5* C 7 2H5* C 7 -5.585 5.268 7.593 71 H4* C 7 H4* C 7 -5.631 2.725 7.215 72 H3* C 7 H3* C 7 -6.169 4.088 9.749 73 1H2* C 7 1H2* C 7 -4.465 3.023 10.964 74 2H2* C 7 2H2* C 7 -5.672 1.566 10.997 75 H1* C 7 H1* C 7 -4.574 0.578 9.143 76 1H4 C 7 1H4 C 7 1.923 1.307 10.697 77 2H4 C 7 2H4 C 7 1.600 -0.323 10.226 78 H5 C 7 H5 C 7 0.092 2.959 10.897 79 H6 C 7 H6 C 7 -2.352 3.344 10.320 80 1H5* G 8 1H5* G 8 -8.810 0.407 12.465 81 2H5* G 8 2H5* G 8 -7.264 1.177 11.979 82 H4* G 8 H4* G 8 -7.597 -1.625 10.853 83 H3* G 8 H3* G 8 -7.726 -1.038 13.853 84 1H2* G 8 1H2* G 8 -5.721 -1.903 14.426 85 2H2* G 8 2H2* G 8 -5.904 -3.330 13.344 86 H1* G 8 H1* G 8 -4.675 -2.384 11.655 87 H8 G 8 H8 G 8 -4.885 0.805 13.828 88 H1 G 8 H1 G 8 0.913 -1.803 13.818 89 1H2 G 8 1H2 G 8 -0.509 -4.499 12.386 90 2H2 G 8 2H2 G 8 0.743 -3.794 13.369 91 H3T G 8 H3T G 8 -9.038 -2.532 12.442 92 1H5* C 11 1H5* C 11 8.148 -6.367 15.381 93 2H5* C 11 2H5* C 11 8.551 -6.927 13.727 94 H4* C 11 H4* C 11 6.213 -7.465 14.458 95 H3* C 11 H3* C 11 6.728 -6.166 11.867 96 1H2* C 11 1H2* C 11 5.779 -4.224 12.511 97 2H2* C 11 2H2* C 11 4.205 -4.989 11.995 98 H1* C 11 H1* C 11 3.695 -5.825 14.400 99 1H4 C 11 1H4 C 11 3.801 0.846 14.964 100 2H4 C 11 2H4 C 11 2.137 0.460 15.235 101 H5 C 11 H5 C 11 5.570 -0.697 14.979 102 H6 C 11 H6 C 11 6.056 -3.224 14.447 103 H5T C 11 H5* C 11 7.724 -4.271 14.317 104 1H5* G 12 1H5* G 12 3.025 -10.259 12.634 105 2H5* G 12 2H5* G 12 3.286 -11.435 11.309 106 H4* G 12 H4* G 12 0.926 -10.377 11.459 107 H3* G 12 H3* G 12 2.334 -10.920 9.073 108 1H2* G 12 1H2* G 12 2.963 -8.568 8.886 109 2H2* G 12 2H2* G 12 1.449 -8.556 7.875 110 H1* G 12 H1* G 12 0.116 -7.984 9.796 111 H8 G 12 H8 G 12 3.718 -7.097 10.042 112 H1 G 12 H1 G 12 -0.050 -1.918 9.567 113 1H2 G 12 1H2 G 12 -2.569 -4.310 9.458 114 2H2 G 12 2H2 G 12 -2.150 -2.611 9.331 115 1H5* G 13 1H5* G 13 -3.663 -9.063 7.861 116 2H5* G 13 2H5* G 13 -3.436 -10.430 6.755 117 H4* G 13 H4* G 13 -3.852 -7.960 5.682 118 H3* G 13 H3* G 13 -2.357 -10.254 4.759 119 1H2* G 13 1H2* G 13 -0.261 -9.049 4.807 120 2H2* G 13 2H2* G 13 -0.885 -8.391 3.215 121 H1* G 13 H1* G 13 -1.913 -6.531 4.272 122 H8 G 13 H8 G 13 1.440 -7.786 5.099 123 H1 G 13 H1 G 13 0.753 -1.486 6.189 124 1H2 G 13 1H2 G 13 -2.592 -2.207 6.010 125 2H2 G 13 2H2 G 13 -1.347 -0.980 6.252 126 1H5* A 14 1H5* A 14 -5.502 -7.550 5.165 127 2H5* A 14 2H5* A 14 -7.225 -7.772 4.646 128 H4* A 14 H4* A 14 -6.398 -5.770 4.847 129 H3* A 14 H3* A 14 -7.395 -6.711 2.182 130 1H2* A 14 1H2* A 14 -5.329 -6.218 1.023 131 2H2* A 14 2H2* A 14 -6.101 -4.515 0.915 132 H1* A 14 H1* A 14 -4.960 -3.824 3.013 133 H8 A 14 H8 A 14 -2.957 -6.749 1.435 134 1H6 A 14 1H6 A 14 1.961 -3.012 2.027 135 2H6 A 14 2H6 A 14 1.456 -4.594 1.492 136 H2 A 14 H2 A 14 -1.646 -0.594 2.946 137 1H5* T 15 1H5* T 15 -7.136 -2.056 2.991 138 2H5* T 15 2H5* T 15 -8.548 -1.052 2.455 139 H4* T 15 H4* T 15 -6.429 0.086 1.971 140 H3* T 15 H3* T 15 -7.830 -1.110 -0.444 141 1H2* T 15 1H2* T 15 -5.827 -0.633 -1.733 142 2H2* T 15 2H2* T 15 -5.594 1.027 -0.923 143 H1* T 15 H1* T 15 -4.246 0.074 0.733 144 H3 T 15 H3 T 15 -0.545 -1.774 -1.070 145 1H5M T 15 1H5M T 15 -4.523 -4.846 -2.826 146 2H5M T 15 2H5M T 15 -2.852 -5.497 -2.757 147 3H5M T 15 3H5M T 15 -3.974 -5.719 -1.357 148 H6 T 15 H6 T 15 -5.137 -3.104 -0.923 149 1H5* C 16 1H5* C 16 -6.648 3.268 -0.853 150 2H5* C 16 2H5* C 16 -7.759 4.338 -1.787 151 H4* C 16 H4* C 16 -5.546 4.664 -2.688 152 H3* C 16 H3* C 16 -6.779 2.548 -4.401 153 1H2* C 16 1H2* C 16 -4.955 2.973 -5.850 154 2H2* C 16 2H2* C 16 -4.467 4.600 -4.912 155 H1* C 16 H1* C 16 -3.130 3.295 -3.544 156 1H4 C 16 1H4 C 16 -3.573 -3.274 -5.060 157 2H4 C 16 2H4 C 16 -1.893 -2.923 -4.838 158 H5 C 16 H5 C 16 -5.262 -1.676 -4.774 159 H6 C 16 H6 C 16 -5.749 0.812 -4.124 160 1H5* C 17 1H5* C 17 -9.225 5.939 -8.532 161 2H5* C 17 2H5* C 17 -8.422 4.377 -8.294 162 H4* C 17 H4* C 17 -6.750 6.844 -7.638 163 H3* C 17 H3* C 17 -8.065 6.622 -10.246 164 1H2* C 17 1H2* C 17 -6.571 5.246 -11.401 165 2H2* C 17 2H2* C 17 -5.302 6.593 -11.017 166 H1* C 17 H1* C 17 -4.292 5.347 -9.345 167 1H4 C 17 1H4 C 17 -6.148 -0.848 -11.433 168 2H4 C 17 2H4 C 17 -4.402 -0.807 -11.485 169 H5 C 17 H5 C 17 -7.383 0.893 -10.742 170 H6 C 17 H6 C 17 -7.359 3.460 -10.001 171 1H5* G 18 1H5* G 18 -4.139 10.105 -10.303 172 2H5* G 18 2H5* G 18 -4.736 11.586 -11.112 173 H4* G 18 H4* G 18 -2.622 10.678 -12.219 174 H3* G 18 H3* G 18 -5.264 10.889 -13.731 175 1H2* G 18 1H2* G 18 -4.682 9.354 -15.360 176 2H2* G 18 2H2* G 18 -3.002 9.987 -15.472 177 H1* G 18 H1* G 18 -2.150 8.419 -14.119 178 H8 G 18 H8 G 18 -5.848 7.785 -13.719 179 H1 G 18 H1 G 18 -2.388 2.390 -14.442 180 1H2 G 18 1H2 G 18 0.288 4.376 -14.664 181 2H2 G 18 2H2 G 18 -0.443 2.777 -14.572 182 H3T G 18 H3T G 18 -3.609 12.001 -15.104 183 H1 DAG 21 H1 A 21 -2.911 6.186 3.126 184 H2 DAG 21 H2 A 21 -5.304 8.134 3.204 185 H3 DAG 21 H3 A 21 -4.507 6.056 4.937 186 H4 DAG 21 H4 A 21 -6.854 5.808 2.817 187 H5 DAG 21 H5 A 21 -4.119 4.407 2.665 188 1H6 DAG 21 1H6 A 21 -4.940 4.015 0.332 189 2H6 DAG 21 2H6 A 21 -5.859 3.071 1.476 190 3H6 DAG 21 3H6 A 21 -6.554 4.556 0.831 191 HO3 DAG 21 HO3 A 21 -6.492 6.029 5.911 192 2HN4 DAG 21 H4 A 21 -7.111 4.859 4.894 193 H1 TMR 22 H1 B 22 -5.880 2.095 3.480 194 1H2 TMR 22 1H2 B 22 -3.765 2.173 5.743 195 2H2 TMR 22 2H2 B 22 -3.414 2.193 4.049 196 H3 TMR 22 H3 B 22 -3.149 -0.014 5.202 197 H4 TMR 22 H4 B 22 -4.999 0.331 6.684 198 H5 TMR 22 H5 B 22 -6.760 0.142 4.209 199 1H6 TMR 22 1H6 B 22 -8.725 0.231 5.742 200 2H6 TMR 22 2H6 B 22 -7.703 0.182 7.155 201 3H6 TMR 22 3H6 B 22 -7.846 -1.233 6.133 202 1H7 TMR 22 1H7 B 22 -5.685 -3.357 7.674 203 2H7 TMR 22 2H7 B 22 -4.200 -2.456 7.928 204 3H7 TMR 22 3H7 B 22 -5.794 -1.671 8.120 205 HO3 TMR 22 HO3 B 22 -4.142 -1.007 3.340 206 H1 MAT 23 H1 C 23 -5.274 9.107 5.149 207 1H2 MAT 23 1H2 C 23 -3.581 9.438 6.947 208 2H2 MAT 23 2H2 C 23 -4.166 10.949 6.360 209 H3 MAT 23 H3 C 23 -1.486 9.780 5.461 210 H4 MAT 23 H4 C 23 -2.963 12.297 4.772 211 1H5 MAT 23 1H5 C 23 -3.215 11.299 2.461 212 2H5 MAT 23 2H5 C 23 -2.471 9.802 3.051 213 H6 MAT 23 H6 C 23 -0.428 13.941 3.545 214 1H7 MAT 23 1H7 C 23 -2.981 13.781 2.929 215 2H7 MAT 23 2H7 C 23 -1.905 14.514 1.755 216 3H7 MAT 23 3H7 C 23 -2.431 12.907 1.486 217 1H8 MAT 23 1H8 C 23 -0.268 11.706 1.472 218 2H8 MAT 23 2H8 C 23 0.342 13.335 1.252 219 3H8 MAT 23 3H8 C 23 1.071 12.275 2.474 220 1H9 MAT 23 1H9 C 23 -0.763 11.387 8.564 221 2H9 MAT 23 2H9 C 23 -1.536 9.862 8.124 222 3H9 MAT 23 3H9 C 23 -0.020 10.332 7.346 223 1HN4 MAT 23 1H4 C 23 -0.379 11.241 3.826 224 2HN4 MAT 23 2H4 C 23 -0.579 12.395 4.940 225 H1 DLF 24 H1 D 24 0.456 7.123 -5.046 226 1H2 DLF 24 1H2 D 24 0.620 5.359 -6.879 227 2H2 DLF 24 2H2 D 24 0.682 4.561 -5.400 228 H3 DLF 24 H3 D 24 -1.721 3.991 -5.400 229 H4 DLF 24 H4 D 24 -3.340 4.805 -7.126 230 H5 DLF 24 H5 D 24 -3.104 6.364 -5.404 231 1H6 DLF 24 1H6 D 24 -3.385 8.614 -6.545 232 2H6 DLF 24 2H6 D 24 -3.024 7.850 -8.070 233 3H6 DLF 24 3H6 D 24 -4.450 7.370 -7.174 234 HO4 DLF 24 H4 D 24 -1.634 4.714 -8.848 235 H3 DPA 25 H3 E 25 0.992 1.602 -7.478 236 H6 DPA 25 H6 E 25 -1.912 -2.335 -8.144 237 1H10 DPA 25 1H10 E 25 -6.440 -2.428 -8.086 238 2H10 DPA 25 2H10 E 25 -7.755 -1.306 -7.764 239 1H11 DPA 25 1H11 E 25 3.156 0.996 -7.064 240 2H11 DPA 25 2H11 E 25 4.248 -0.008 -8.011 241 3H11 DPA 25 3H11 E 25 3.073 0.987 -8.859 242 1H12 DPA 25 1H12 E 25 -0.662 -4.164 -7.432 243 2H12 DPA 25 2H12 E 25 -0.688 -4.099 -9.207 244 3H12 DPA 25 3H12 E 25 0.619 -4.932 -8.353 245 1H13 DPA 25 1H13 E 25 -6.963 2.510 -7.036 246 2H13 DPA 25 2H13 E 25 -7.828 1.339 -8.000 247 3H13 DPA 25 3H13 E 25 -7.533 1.049 -6.244 248 HN7 DPA 25 H7 E 25 -3.679 0.839 -7.598 249 H1 MTC 26 H1 R 26 -1.026 7.917 2.002 250 H4 MTC 26 H4 R 26 -1.097 2.484 1.252 251 H5 MTC 26 H5 R 26 -2.198 2.272 -0.867 252 H9 MTC 26 H9 R 26 -1.382 8.102 -3.753 253 H14 MTC 26 H14 R 26 -4.539 8.813 -1.251 254 1H15 MTC 26 1H15 R 26 -2.523 9.715 0.883 255 2H15 MTC 26 2H15 R 26 -4.327 9.626 1.014 256 1H16 MTC 26 1H16 R 26 -0.838 15.620 -2.615 257 2H16 MTC 26 2H16 R 26 -1.691 14.386 -3.561 258 3H16 MTC 26 3H16 R 26 -0.148 14.002 -2.779 259 1H18 MTC 26 1H18 R 26 4.252 9.820 2.006 260 2H18 MTC 26 2H18 R 26 4.826 9.711 0.339 261 3H18 MTC 26 3H18 R 26 3.475 10.775 0.746 262 H11 MTC 26 H11 R 26 1.423 7.173 0.698 263 HO8 MTC 26 H8 R 26 -4.130 6.222 -2.785 Start of MODEL 2 1 1H5* C 1 1H5* C 1 2.833 -3.491 -18.821 2 2H5* C 1 2H5* C 1 1.385 -4.399 -18.354 3 H4* C 1 H4* C 1 2.228 -1.422 -17.809 4 H3* C 1 H3* C 1 1.903 -3.906 -16.050 5 1H2* C 1 1H2* C 1 0.643 -2.805 -14.542 6 2H2* C 1 2H2* C 1 1.818 -1.274 -14.579 7 H1* C 1 H1* C 1 0.352 -0.272 -16.047 8 1H4 C 1 1H4 C 1 -5.789 -2.048 -14.814 9 2H4 C 1 2H4 C 1 -5.674 -0.408 -14.250 10 H5 C 1 H5 C 1 -3.998 -3.263 -15.648 11 H6 C 1 H6 C 1 -1.351 -3.071 -16.225 12 H5T C 1 H5* C 1 1.046 -2.004 -19.813 13 1H5* G 2 1H5* G 2 6.923 -3.389 -13.094 14 2H5* G 2 2H5* G 2 5.238 -4.052 -13.136 15 H4* G 2 H4* G 2 6.043 -1.139 -12.404 16 H3* G 2 H3* G 2 5.136 -3.666 -10.964 17 1H2* G 2 1H2* G 2 3.378 -2.715 -9.942 18 2H2* G 2 2H2* G 2 4.380 -1.247 -9.465 19 H1* G 2 H1* G 2 3.603 -0.008 -11.349 20 H8 G 2 H8 G 2 2.156 -3.426 -12.004 21 H1 G 2 H1 G 2 -2.437 0.891 -10.909 22 1H2 G 2 1H2 G 2 0.147 3.064 -10.311 23 2H2 G 2 2H2 G 2 -1.599 2.791 -10.444 24 1H5* G 3 1H5* G 3 7.018 -0.343 -8.441 25 2H5* G 3 2H5* G 3 8.721 -0.154 -7.867 26 H4* G 3 H4* G 3 7.166 0.354 -6.087 27 H3* G 3 H3* G 3 9.113 -1.844 -5.809 28 1H2* G 3 1H2* G 3 7.254 -3.353 -5.142 29 2H2* G 3 2H2* G 3 7.524 -2.486 -3.482 30 H1* G 3 H1* G 3 5.812 -0.763 -4.216 31 H8 G 3 H8 G 3 5.153 -4.499 -5.460 32 H1 G 3 H1 G 3 -0.155 -1.095 -4.333 33 1H2 G 3 1H2 G 3 1.890 1.542 -3.733 34 2H2 G 3 2H2 G 3 0.284 0.950 -3.939 35 1H5* A 4 1H5* A 4 10.222 1.897 -1.355 36 2H5* A 4 2H5* A 4 9.233 0.441 -1.576 37 H4* A 4 H4* A 4 8.047 3.294 -1.765 38 H3* A 4 H3* A 4 9.149 2.082 0.718 39 1H2* A 4 1H2* A 4 7.474 0.321 0.853 40 2H2* A 4 2H2* A 4 6.624 1.720 1.748 41 H1* A 4 H1* A 4 5.359 2.283 -0.161 42 H8 A 4 H8 A 4 6.788 -1.341 -0.672 43 1H6 A 4 1H6 A 4 1.045 -3.319 -1.514 44 2H6 A 4 2H6 A 4 2.740 -3.701 -1.573 45 H2 A 4 H2 A 4 0.742 1.066 -0.499 46 1H5* T 5 1H5* T 5 4.707 4.560 -0.026 47 2H5* T 5 2H5* T 5 5.121 6.143 0.656 48 H4* T 5 H4* T 5 2.675 5.760 1.035 49 H3* T 5 H3* T 5 4.501 6.051 3.306 50 1H2* T 5 1H2* T 5 3.860 3.945 4.233 51 2H2* T 5 2H2* T 5 2.275 4.784 4.683 52 H1* T 5 H1* T 5 1.158 3.813 2.761 53 H3 T 5 H3 T 5 1.034 -0.757 3.179 54 1H5M T 5 1H5M T 5 6.305 0.623 3.756 55 2H5M T 5 2H5M T 5 5.593 -0.895 4.331 56 3H5M T 5 3H5M T 5 5.899 -0.702 2.585 57 H6 T 5 H6 T 5 4.549 2.482 2.942 58 1H5* C 6 1H5* C 6 0.188 6.155 3.616 59 2H5* C 6 2H5* C 6 -0.706 7.487 4.380 60 H4* C 6 H4* C 6 -1.808 5.395 4.897 61 H3* C 6 H3* C 6 -0.126 6.612 7.222 62 1H2* C 6 1H2* C 6 0.137 4.558 8.265 63 2H2* C 6 2H2* C 6 -1.669 4.227 8.150 64 H1* C 6 H1* C 6 -1.453 2.932 6.110 65 1H4 C 6 1H4 C 6 4.505 0.116 6.678 66 2H4 C 6 2H4 C 6 3.313 -1.164 6.599 67 H5 C 6 H5 C 6 3.951 2.432 6.692 68 H6 C 6 H6 C 6 1.957 4.066 6.927 69 1H5* C 7 1H5* C 7 -4.041 4.628 6.957 70 2H5* C 7 2H5* C 7 -5.526 5.340 7.681 71 H4* C 7 H4* C 7 -5.698 2.903 7.619 72 H3* C 7 H3* C 7 -5.226 4.362 10.207 73 1H2* C 7 1H2* C 7 -4.061 2.598 11.421 74 2H2* C 7 2H2* C 7 -5.565 1.491 11.050 75 H1* C 7 H1* C 7 -4.412 0.600 9.159 76 1H4 C 7 1H4 C 7 2.090 1.012 10.489 77 2H4 C 7 2H4 C 7 1.690 -0.597 9.983 78 H5 C 7 H5 C 7 0.416 2.792 10.578 79 H6 C 7 H6 C 7 -2.126 3.247 10.252 80 1H5* G 8 1H5* G 8 -9.599 1.591 10.259 81 2H5* G 8 2H5* G 8 -10.772 2.090 11.479 82 H4* G 8 H4* G 8 -9.880 -0.163 11.652 83 H3* G 8 H3* G 8 -9.628 1.727 13.996 84 1H2* G 8 1H2* G 8 -8.118 0.387 15.220 85 2H2* G 8 2H2* G 8 -8.879 -1.137 14.623 86 H1* G 8 H1* G 8 -7.350 -1.422 12.995 87 H8 G 8 H8 G 8 -6.324 2.114 14.045 88 H1 G 8 H1 G 8 -1.444 -1.967 13.082 89 1H2 G 8 1H2 G 8 -3.848 -4.318 12.381 90 2H2 G 8 2H2 G 8 -2.161 -3.914 12.706 91 H3T G 8 H3T G 8 -10.862 -0.184 14.850 92 1H5* C 11 1H5* C 11 5.790 -6.154 14.309 93 2H5* C 11 2H5* C 11 5.343 -6.272 16.031 94 H4* C 11 H4* C 11 3.390 -7.745 15.496 95 H3* C 11 H3* C 11 4.589 -7.907 12.768 96 1H2* C 11 1H2* C 11 3.792 -5.921 12.114 97 2H2* C 11 2H2* C 11 2.222 -6.928 11.811 98 H1* C 11 H1* C 11 1.230 -6.209 14.022 99 1H4 C 11 1H4 C 11 2.147 0.217 13.523 100 2H4 C 11 2H4 C 11 0.427 0.112 13.464 101 H5 C 11 H5 C 11 3.668 -1.453 13.126 102 H6 C 11 H6 C 11 3.909 -4.070 13.241 103 H5T C 11 H5* C 11 6.053 -8.488 14.394 104 1H5* G 12 1H5* G 12 2.546 -12.080 10.490 105 2H5* G 12 2H5* G 12 3.399 -10.511 10.573 106 H4* G 12 H4* G 12 0.322 -10.723 10.821 107 H3* G 12 H3* G 12 1.788 -11.311 8.407 108 1H2* G 12 1H2* G 12 2.578 -9.009 8.210 109 2H2* G 12 2H2* G 12 1.045 -8.862 7.270 110 H1* G 12 H1* G 12 -0.166 -8.209 9.204 111 H8 G 12 H8 G 12 3.430 -7.620 9.277 112 H1 G 12 H1 G 12 -0.025 -2.210 9.792 113 1H2 G 12 1H2 G 12 -2.669 -4.444 9.612 114 2H2 G 12 2H2 G 12 -2.153 -2.778 9.696 115 1H5* G 13 1H5* G 13 -3.843 -7.917 8.138 116 2H5* G 13 2H5* G 13 -4.220 -9.572 7.467 117 H4* G 13 H4* G 13 -3.925 -7.788 5.639 118 H3* G 13 H3* G 13 -1.903 -10.066 5.846 119 1H2* G 13 1H2* G 13 -0.382 -9.040 4.386 120 2H2* G 13 2H2* G 13 -1.701 -8.409 3.343 121 H1* G 13 H1* G 13 -1.936 -6.473 4.294 122 H8 G 13 H8 G 13 1.440 -7.757 4.799 123 H1 G 13 H1 G 13 0.783 -1.578 6.426 124 1H2 G 13 1H2 G 13 -2.595 -2.280 6.228 125 2H2 G 13 2H2 G 13 -1.353 -1.066 6.539 126 1H5* A 14 1H5* A 14 -5.495 -8.227 4.829 127 2H5* A 14 2H5* A 14 -6.912 -8.503 3.681 128 H4* A 14 H4* A 14 -6.235 -6.313 4.702 129 H3* A 14 H3* A 14 -7.194 -6.897 1.928 130 1H2* A 14 1H2* A 14 -5.114 -6.278 0.926 131 2H2* A 14 2H2* A 14 -5.983 -4.613 0.942 132 H1* A 14 H1* A 14 -4.954 -4.016 3.084 133 H8 A 14 H8 A 14 -2.755 -6.703 1.393 134 1H6 A 14 1H6 A 14 2.010 -2.939 2.518 135 2H6 A 14 2H6 A 14 1.514 -4.464 1.843 136 H2 A 14 H2 A 14 -1.773 -0.575 3.142 137 1H5* T 15 1H5* T 15 -7.105 -2.273 3.012 138 2H5* T 15 2H5* T 15 -8.619 -1.323 2.585 139 H4* T 15 H4* T 15 -6.626 -0.070 2.028 140 H3* T 15 H3* T 15 -7.832 -1.408 -0.449 141 1H2* T 15 1H2* T 15 -5.851 -0.740 -1.639 142 2H2* T 15 2H2* T 15 -5.757 0.931 -0.833 143 H1* T 15 H1* T 15 -4.373 0.063 0.888 144 H3 T 15 H3 T 15 -0.498 -1.622 -0.717 145 1H5M T 15 1H5M T 15 -2.510 -5.684 -1.900 146 2H5M T 15 2H5M T 15 -4.197 -5.493 -1.314 147 3H5M T 15 3H5M T 15 -3.742 -4.916 -2.947 148 H6 T 15 H6 T 15 -5.034 -3.137 -0.797 149 1H5* C 16 1H5* C 16 -6.783 3.072 -0.870 150 2H5* C 16 2H5* C 16 -7.909 4.002 -1.926 151 H4* C 16 H4* C 16 -5.641 4.472 -2.726 152 H3* C 16 H3* C 16 -6.819 2.282 -4.419 153 1H2* C 16 1H2* C 16 -4.946 2.616 -5.818 154 2H2* C 16 2H2* C 16 -4.538 4.319 -4.975 155 H1* C 16 H1* C 16 -3.169 3.125 -3.541 156 1H4 C 16 1H4 C 16 -3.356 -3.461 -4.924 157 2H4 C 16 2H4 C 16 -1.723 -2.955 -4.604 158 H5 C 16 H5 C 16 -5.207 -1.923 -4.626 159 H6 C 16 H6 C 16 -5.741 0.565 -4.057 160 1H5* C 17 1H5* C 17 -9.675 6.360 -8.027 161 2H5* C 17 2H5* C 17 -9.293 4.575 -8.114 162 H4* C 17 H4* C 17 -7.071 6.722 -8.026 163 H3* C 17 H3* C 17 -8.822 5.698 -10.271 164 1H2* C 17 1H2* C 17 -7.157 4.575 -11.446 165 2H2* C 17 2H2* C 17 -6.058 6.072 -11.189 166 H1* C 17 H1* C 17 -4.978 5.172 -9.381 167 1H4 C 17 1H4 C 17 -6.118 -1.280 -11.277 168 2H4 C 17 2H4 C 17 -4.389 -0.999 -11.399 169 H5 C 17 H5 C 17 -7.507 0.296 -10.519 170 H6 C 17 H6 C 17 -7.765 2.864 -9.813 171 1H5* G 18 1H5* G 18 -6.697 10.429 -11.264 172 2H5* G 18 2H5* G 18 -7.411 11.166 -12.721 173 H4* G 18 H4* G 18 -4.921 10.345 -12.856 174 H3* G 18 H3* G 18 -7.059 9.618 -14.907 175 1H2* G 18 1H2* G 18 -5.779 7.897 -15.815 176 2H2* G 18 2H2* G 18 -4.239 8.798 -15.620 177 H1* G 18 H1* G 18 -3.714 7.799 -13.682 178 H8 G 18 H8 G 18 -7.235 6.618 -14.064 179 H1 G 18 H1 G 18 -2.925 1.820 -13.900 180 1H2 G 18 1H2 G 18 -0.670 4.246 -13.636 181 2H2 G 18 2H2 G 18 -1.090 2.550 -13.841 182 H3T G 18 H3T G 18 -6.167 11.546 -15.182 183 H1 DAG 21 H1 A 21 -2.733 6.225 2.946 184 H2 DAG 21 H2 A 21 -4.939 8.374 3.273 185 H3 DAG 21 H3 A 21 -4.135 6.320 4.914 186 H4 DAG 21 H4 A 21 -6.712 6.240 3.148 187 H5 DAG 21 H5 A 21 -4.210 4.584 2.651 188 1H6 DAG 21 1H6 A 21 -6.457 3.570 1.764 189 2H6 DAG 21 2H6 A 21 -6.708 5.109 0.948 190 3H6 DAG 21 3H6 A 21 -5.319 4.111 0.496 191 HO3 DAG 21 HO3 A 21 -5.958 6.367 6.171 192 2HN4 DAG 21 H4 A 21 -6.774 5.266 5.241 193 H1 TMR 22 H1 B 22 -5.928 2.378 3.586 194 1H2 TMR 22 1H2 B 22 -3.777 2.279 5.793 195 2H2 TMR 22 2H2 B 22 -3.486 2.284 4.071 196 H3 TMR 22 H3 B 22 -3.364 0.051 5.307 197 H4 TMR 22 H4 B 22 -5.150 0.603 6.804 198 H5 TMR 22 H5 B 22 -6.982 0.537 4.387 199 1H6 TMR 22 1H6 B 22 -8.891 0.781 5.945 200 2H6 TMR 22 2H6 B 22 -8.045 -0.635 6.546 201 3H6 TMR 22 3H6 B 22 -7.844 0.929 7.331 202 1H7 TMR 22 1H7 B 22 -4.157 -1.989 7.901 203 2H7 TMR 22 2H7 B 22 -5.511 -3.108 7.919 204 3H7 TMR 22 3H7 B 22 -5.769 -1.456 8.398 205 HO3 TMR 22 HO3 B 22 -4.357 -0.905 3.459 206 H1 MAT 23 H1 C 23 -4.476 9.493 5.084 207 1H2 MAT 23 1H2 C 23 -2.682 9.465 6.758 208 2H2 MAT 23 2H2 C 23 -2.986 11.102 6.186 209 H3 MAT 23 H3 C 23 -0.666 9.340 5.119 210 H4 MAT 23 H4 C 23 -1.599 12.135 4.530 211 1H5 MAT 23 1H5 C 23 -2.143 11.300 2.261 212 2H5 MAT 23 2H5 C 23 -1.706 9.685 2.695 213 H6 MAT 23 H6 C 23 1.498 12.943 3.122 214 1H7 MAT 23 1H7 C 23 -1.048 12.925 1.474 215 2H7 MAT 23 2H7 C 23 -1.060 13.754 3.019 216 3H7 MAT 23 3H7 C 23 0.084 14.214 1.744 217 1H8 MAT 23 1H8 C 23 1.592 12.078 0.821 218 2H8 MAT 23 2H8 C 23 0.330 10.902 1.181 219 3H8 MAT 23 3H8 C 23 1.907 10.770 1.977 220 1H9 MAT 23 1H9 C 23 0.566 9.112 6.932 221 2H9 MAT 23 2H9 C 23 1.008 10.521 7.947 222 3H9 MAT 23 3H9 C 23 -0.594 9.746 8.128 223 1HN4 MAT 23 1H4 C 23 0.785 10.619 3.760 224 2HN4 MAT 23 2H4 C 23 0.687 11.922 4.724 225 H1 DLF 24 H1 D 24 0.250 6.974 -5.344 226 1H2 DLF 24 1H2 D 24 0.433 5.135 -7.085 227 2H2 DLF 24 2H2 D 24 0.562 4.457 -5.576 228 H3 DLF 24 H3 D 24 -1.820 3.744 -5.448 229 H4 DLF 24 H4 D 24 -3.486 4.404 -7.228 230 H5 DLF 24 H5 D 24 -3.358 6.134 -5.625 231 1H6 DLF 24 1H6 D 24 -3.099 7.559 -8.242 232 2H6 DLF 24 2H6 D 24 -4.586 6.765 -7.696 233 3H6 DLF 24 3H6 D 24 -3.900 8.134 -6.787 234 HO4 DLF 24 H4 D 24 -1.670 4.329 -8.882 235 H3 DPA 25 H3 E 25 0.953 1.431 -7.398 236 H6 DPA 25 H6 E 25 -1.695 -2.672 -8.074 237 1H10 DPA 25 1H10 E 25 -6.264 -2.997 -7.797 238 2H10 DPA 25 2H10 E 25 -7.596 -1.885 -7.653 239 1H11 DPA 25 1H11 E 25 3.081 1.014 -6.907 240 2H11 DPA 25 2H11 E 25 4.289 0.135 -7.843 241 3H11 DPA 25 3H11 E 25 2.990 0.976 -8.687 242 1H12 DPA 25 1H12 E 25 -0.427 -4.531 -7.979 243 2H12 DPA 25 2H12 E 25 -0.036 -3.962 -9.642 244 3H12 DPA 25 3H12 E 25 1.089 -4.998 -8.774 245 1H13 DPA 25 1H13 E 25 -7.853 0.735 -7.721 246 2H13 DPA 25 2H13 E 25 -7.188 0.531 -6.054 247 3H13 DPA 25 3H13 E 25 -6.878 1.987 -7.007 248 HN7 DPA 25 H7 E 25 -3.645 0.416 -7.647 249 H1 MTC 26 H1 R 26 -0.869 7.811 1.754 250 H4 MTC 26 H4 R 26 -1.165 2.426 1.269 251 H5 MTC 26 H5 R 26 -2.232 2.097 -0.838 252 H9 MTC 26 H9 R 26 -1.536 7.899 -3.930 253 H14 MTC 26 H14 R 26 -4.477 8.794 -1.377 254 1H15 MTC 26 1H15 R 26 -2.354 9.710 0.622 255 2H15 MTC 26 2H15 R 26 -4.141 9.603 0.879 256 1H16 MTC 26 1H16 R 26 -0.174 14.716 -2.649 257 2H16 MTC 26 2H16 R 26 -1.254 16.016 -2.127 258 3H16 MTC 26 3H16 R 26 -0.492 14.974 -0.915 259 1H18 MTC 26 1H18 R 26 4.809 9.382 -0.810 260 2H18 MTC 26 2H18 R 26 3.652 10.580 -1.395 261 3H18 MTC 26 3H18 R 26 4.389 10.788 0.185 262 H11 MTC 26 H11 R 26 1.565 7.442 0.356 263 HO8 MTC 26 H8 R 26 -4.200 6.002 -2.753 Start of MODEL 3 1 1H5* C 1 1H5* C 1 3.339 -3.684 -18.639 2 2H5* C 1 2H5* C 1 1.610 -4.170 -18.578 3 H4* C 1 H4* C 1 2.859 -1.394 -17.917 4 H3* C 1 H3* C 1 2.660 -3.856 -16.117 5 1H2* C 1 1H2* C 1 1.491 -2.837 -14.583 6 2H2* C 1 2H2* C 1 2.690 -1.325 -14.566 7 H1* C 1 H1* C 1 1.205 -0.217 -15.978 8 1H4 C 1 1H4 C 1 -4.979 -1.376 -14.743 9 2H4 C 1 2H4 C 1 -4.719 0.294 -14.341 10 H5 C 1 H5 C 1 -3.327 -2.835 -15.408 11 H6 C 1 H6 C 1 -0.694 -2.939 -15.970 12 H5T C 1 H5* C 1 1.188 -2.434 -19.997 13 1H5* G 2 1H5* G 2 6.209 -0.790 -14.697 14 2H5* G 2 2H5* G 2 7.546 -1.552 -13.792 15 H4* G 2 H4* G 2 6.217 -0.026 -12.374 16 H3* G 2 H3* G 2 6.033 -3.009 -11.778 17 1H2* G 2 1H2* G 2 4.438 -2.699 -10.137 18 2H2* G 2 2H2* G 2 5.173 -1.105 -9.602 19 H1* G 2 H1* G 2 3.701 0.115 -11.066 20 H8 G 2 H8 G 2 2.965 -3.471 -11.996 21 H1 G 2 H1 G 2 -2.219 0.191 -10.891 22 1H2 G 2 1H2 G 2 0.162 2.553 -10.083 23 2H2 G 2 2H2 G 2 -1.552 2.129 -10.207 24 1H5* G 3 1H5* G 3 7.063 -0.360 -8.145 25 2H5* G 3 2H5* G 3 8.760 -0.673 -7.639 26 H4* G 3 H4* G 3 7.228 -0.149 -5.747 27 H3* G 3 H3* G 3 8.784 -2.662 -5.871 28 1H2* G 3 1H2* G 3 6.887 -3.891 -4.873 29 2H2* G 3 2H2* G 3 7.245 -2.875 -3.323 30 H1* G 3 H1* G 3 5.657 -1.093 -4.194 31 H8 G 3 H8 G 3 4.741 -4.866 -5.250 32 H1 G 3 H1 G 3 -0.382 -1.125 -4.275 33 1H2 G 3 1H2 G 3 1.811 1.447 -3.657 34 2H2 G 3 2H2 G 3 0.166 0.923 -3.932 35 1H5* A 4 1H5* A 4 7.612 1.409 -3.752 36 2H5* A 4 2H5* A 4 9.025 1.954 -2.822 37 H4* A 4 H4* A 4 6.925 3.197 -2.321 38 H3* A 4 H3* A 4 8.719 2.104 -0.254 39 1H2* A 4 1H2* A 4 7.207 0.397 0.601 40 2H2* A 4 2H2* A 4 6.485 1.868 1.462 41 H1* A 4 H1* A 4 4.786 2.160 -0.080 42 H8 A 4 H8 A 4 6.381 -1.448 -0.640 43 1H6 A 4 1H6 A 4 0.647 -3.533 -1.453 44 2H6 A 4 2H6 A 4 2.339 -3.924 -1.351 45 H2 A 4 H2 A 4 0.324 0.851 -0.382 46 1H5* T 5 1H5* T 5 4.479 4.412 -0.181 47 2H5* T 5 2H5* T 5 4.882 6.065 0.363 48 H4* T 5 H4* T 5 2.525 5.620 0.871 49 H3* T 5 H3* T 5 4.424 6.160 3.013 50 1H2* T 5 1H2* T 5 3.965 4.138 4.123 51 2H2* T 5 2H2* T 5 2.370 4.942 4.666 52 H1* T 5 H1* T 5 1.140 3.829 2.884 53 H3 T 5 H3 T 5 1.068 -0.676 3.043 54 1H5M T 5 1H5M T 5 6.386 0.676 3.284 55 2H5M T 5 2H5M T 5 5.727 -0.475 4.485 56 3H5M T 5 3H5M T 5 5.796 -0.930 2.749 57 H6 T 5 H6 T 5 4.560 2.531 2.970 58 1H5* C 6 1H5* C 6 -0.009 6.240 3.574 59 2H5* C 6 2H5* C 6 -0.822 7.569 4.485 60 H4* C 6 H4* C 6 -1.812 5.458 5.018 61 H3* C 6 H3* C 6 -0.008 6.673 7.216 62 1H2* C 6 1H2* C 6 0.196 4.559 8.292 63 2H2* C 6 2H2* C 6 -1.625 4.284 8.162 64 H1* C 6 H1* C 6 -1.346 2.953 6.133 65 1H4 C 6 1H4 C 6 4.669 0.222 7.024 66 2H4 C 6 2H4 C 6 3.497 -1.006 6.655 67 H5 C 6 H5 C 6 4.035 2.618 6.719 68 H6 C 6 H6 C 6 2.033 4.174 6.908 69 1H5* C 7 1H5* C 7 -5.355 4.996 9.667 70 2H5* C 7 2H5* C 7 -3.772 4.297 9.778 71 H4* C 7 H4* C 7 -5.628 3.110 7.575 72 H3* C 7 H3* C 7 -6.275 3.402 10.356 73 1H2* C 7 1H2* C 7 -4.091 2.697 11.101 74 2H2* C 7 2H2* C 7 -4.990 1.058 11.358 75 H1* C 7 H1* C 7 -4.401 0.359 9.166 76 1H4 C 7 1H4 C 7 2.160 0.808 10.225 77 2H4 C 7 2H4 C 7 1.730 -0.846 10.040 78 H5 C 7 H5 C 7 0.490 2.573 10.384 79 H6 C 7 H6 C 7 -2.038 3.053 10.080 80 1H5* G 8 1H5* G 8 -8.647 1.142 13.346 81 2H5* G 8 2H5* G 8 -7.014 1.589 12.757 82 H4* G 8 H4* G 8 -7.780 -1.384 13.091 83 H3* G 8 H3* G 8 -7.196 0.660 15.299 84 1H2* G 8 1H2* G 8 -5.343 -0.479 16.165 85 2H2* G 8 2H2* G 8 -6.020 -2.081 15.762 86 H1* G 8 H1* G 8 -4.887 -2.276 13.901 87 H8 G 8 H8 G 8 -4.173 1.501 14.317 88 H1 G 8 H1 G 8 1.030 -2.214 13.530 89 1H2 G 8 1H2 G 8 -1.120 -4.816 13.249 90 2H2 G 8 2H2 G 8 0.508 -4.230 13.463 91 H3T G 8 H3T G 8 -8.020 -2.018 15.541 92 1H5* C 11 1H5* C 11 8.458 -7.823 12.358 93 2H5* C 11 2H5* C 11 8.092 -6.070 12.182 94 H4* C 11 H4* C 11 6.513 -7.896 14.096 95 H3* C 11 H3* C 11 6.276 -7.837 11.124 96 1H2* C 11 1H2* C 11 5.069 -5.973 11.041 97 2H2* C 11 2H2* C 11 3.646 -7.049 11.680 98 H1* C 11 H1* C 11 3.997 -6.272 14.054 99 1H4 C 11 1H4 C 11 4.140 0.173 12.343 100 2H4 C 11 2H4 C 11 2.892 0.050 13.536 101 H5 C 11 H5 C 11 5.549 -1.602 11.698 102 H6 C 11 H6 C 11 5.919 -4.176 11.964 103 H5T C 11 H5* C 11 8.530 -7.185 14.744 104 1H5* G 12 1H5* G 12 2.195 -10.519 12.488 105 2H5* G 12 2H5* G 12 2.229 -11.964 11.418 106 H4* G 12 H4* G 12 0.187 -10.499 11.012 107 H3* G 12 H3* G 12 1.901 -11.567 9.032 108 1H2* G 12 1H2* G 12 2.592 -9.341 8.243 109 2H2* G 12 2H2* G 12 1.025 -9.402 7.319 110 H1* G 12 H1* G 12 -0.171 -8.361 9.059 111 H8 G 12 H8 G 12 3.476 -7.795 8.880 112 H1 G 12 H1 G 12 0.121 -2.350 9.719 113 1H2 G 12 1H2 G 12 -2.553 -4.413 9.652 114 2H2 G 12 2H2 G 12 -1.898 -2.785 9.813 115 1H5* G 13 1H5* G 13 -3.343 -8.481 8.127 116 2H5* G 13 2H5* G 13 -3.966 -9.795 7.067 117 H4* G 13 H4* G 13 -3.741 -7.614 5.795 118 H3* G 13 H3* G 13 -2.377 -10.070 4.916 119 1H2* G 13 1H2* G 13 -0.231 -8.991 4.981 120 2H2* G 13 2H2* G 13 -0.788 -8.335 3.364 121 H1* G 13 H1* G 13 -1.721 -6.417 4.373 122 H8 G 13 H8 G 13 1.564 -7.709 4.837 123 H1 G 13 H1 G 13 0.998 -1.490 6.417 124 1H2 G 13 1H2 G 13 -2.382 -2.312 6.463 125 2H2 G 13 2H2 G 13 -1.163 -1.047 6.675 126 1H5* A 14 1H5* A 14 -5.459 -7.400 5.393 127 2H5* A 14 2H5* A 14 -7.172 -7.680 4.906 128 H4* A 14 H4* A 14 -6.444 -5.619 5.136 129 H3* A 14 H3* A 14 -7.441 -6.586 2.504 130 1H2* A 14 1H2* A 14 -5.420 -6.085 1.312 131 2H2* A 14 2H2* A 14 -6.242 -4.396 1.189 132 H1* A 14 H1* A 14 -5.112 -3.642 3.247 133 H8 A 14 H8 A 14 -3.039 -6.529 1.672 134 1H6 A 14 1H6 A 14 1.884 -2.865 2.370 135 2H6 A 14 2H6 A 14 1.324 -4.442 1.876 136 H2 A 14 H2 A 14 -1.800 -0.381 3.167 137 1H5* T 15 1H5* T 15 -7.324 -1.853 3.266 138 2H5* T 15 2H5* T 15 -8.760 -0.902 2.724 139 H4* T 15 H4* T 15 -6.661 0.256 2.158 140 H3* T 15 H3* T 15 -7.985 -1.103 -0.230 141 1H2* T 15 1H2* T 15 -6.032 -0.530 -1.517 142 2H2* T 15 2H2* T 15 -5.838 1.122 -0.717 143 H1* T 15 H1* T 15 -4.451 0.207 0.939 144 H3 T 15 H3 T 15 -0.823 -1.747 -0.848 145 1H5M T 15 1H5M T 15 -3.333 -5.319 -2.628 146 2H5M T 15 2H5M T 15 -3.985 -5.728 -0.989 147 3H5M T 15 3H5M T 15 -5.012 -4.889 -2.194 148 H6 T 15 H6 T 15 -5.425 -2.988 -0.660 149 1H5* C 16 1H5* C 16 -6.966 3.338 -0.824 150 2H5* C 16 2H5* C 16 -8.060 4.239 -1.922 151 H4* C 16 H4* C 16 -5.776 4.589 -2.723 152 H3* C 16 H3* C 16 -6.955 2.361 -4.342 153 1H2* C 16 1H2* C 16 -5.029 2.683 -5.744 154 2H2* C 16 2H2* C 16 -4.637 4.395 -4.875 155 H1* C 16 H1* C 16 -3.324 3.185 -3.426 156 1H4 C 16 1H4 C 16 -3.687 -3.389 -4.781 157 2H4 C 16 2H4 C 16 -2.017 -3.015 -4.479 158 H5 C 16 H5 C 16 -5.450 -1.813 -4.473 159 H6 C 16 H6 C 16 -5.938 0.676 -3.971 160 1H5* C 17 1H5* C 17 -9.190 6.483 -8.375 161 2H5* C 17 2H5* C 17 -9.342 4.720 -8.487 162 H4* C 17 H4* C 17 -6.617 6.148 -8.137 163 H3* C 17 H3* C 17 -8.266 5.472 -10.640 164 1H2* C 17 1H2* C 17 -6.507 4.299 -11.665 165 2H2* C 17 2H2* C 17 -5.327 5.581 -10.974 166 H1* C 17 H1* C 17 -4.826 4.413 -9.091 167 1H4 C 17 1H4 C 17 -5.739 -1.867 -11.454 168 2H4 C 17 2H4 C 17 -4.027 -1.590 -11.319 169 H5 C 17 H5 C 17 -7.291 -0.186 -10.997 170 H6 C 17 H6 C 17 -7.567 2.434 -10.488 171 1H5* G 18 1H5* G 18 -5.542 10.082 -9.973 172 2H5* G 18 2H5* G 18 -5.863 11.324 -11.217 173 H4* G 18 H4* G 18 -3.501 10.333 -11.117 174 H3* G 18 H3* G 18 -5.159 10.351 -13.688 175 1H2* G 18 1H2* G 18 -3.979 8.717 -14.711 176 2H2* G 18 2H2* G 18 -2.391 9.377 -14.183 177 H1* G 18 H1* G 18 -2.224 8.014 -12.359 178 H8 G 18 H8 G 18 -5.668 7.206 -13.467 179 H1 G 18 H1 G 18 -1.722 2.136 -13.716 180 1H2 G 18 1H2 G 18 0.691 4.312 -12.762 181 2H2 G 18 2H2 G 18 0.180 2.690 -13.244 182 H3T G 18 H3T G 18 -2.532 11.255 -13.022 183 H1 DAG 21 H1 A 21 -2.634 6.425 3.088 184 H2 DAG 21 H2 A 21 -4.894 8.523 3.351 185 H3 DAG 21 H3 A 21 -4.162 6.425 5.036 186 H4 DAG 21 H4 A 21 -6.623 6.337 3.017 187 H5 DAG 21 H5 A 21 -3.989 4.765 2.693 188 1H6 DAG 21 1H6 A 21 -5.231 4.892 0.253 189 2H6 DAG 21 2H6 A 21 -5.366 3.501 1.280 190 3H6 DAG 21 3H6 A 21 -6.657 4.677 1.278 191 HO3 DAG 21 HO3 A 21 -6.035 6.499 6.157 192 2HN4 DAG 21 H4 A 21 -6.772 5.335 5.137 193 H1 TMR 22 H1 B 22 -5.803 2.583 3.548 194 1H2 TMR 22 1H2 B 22 -3.786 2.467 5.890 195 2H2 TMR 22 2H2 B 22 -3.369 2.459 4.210 196 H3 TMR 22 H3 B 22 -3.362 0.213 5.365 197 H4 TMR 22 H4 B 22 -5.213 0.694 6.811 198 H5 TMR 22 H5 B 22 -6.922 0.761 4.284 199 1H6 TMR 22 1H6 B 22 -8.176 -0.368 6.346 200 2H6 TMR 22 2H6 B 22 -7.943 1.220 7.120 201 3H6 TMR 22 3H6 B 22 -8.880 1.100 5.681 202 1H7 TMR 22 1H7 B 22 -6.224 -1.934 8.067 203 2H7 TMR 22 2H7 B 22 -5.142 -3.148 7.448 204 3H7 TMR 22 3H7 B 22 -4.459 -1.595 7.858 205 HO3 TMR 22 HO3 B 22 -4.428 -0.727 3.524 206 H1 MAT 23 H1 C 23 -4.554 9.704 5.138 207 1H2 MAT 23 1H2 C 23 -2.849 9.736 6.907 208 2H2 MAT 23 2H2 C 23 -3.081 11.310 6.233 209 H3 MAT 23 H3 C 23 -0.736 9.468 5.424 210 H4 MAT 23 H4 C 23 -1.593 12.238 4.641 211 1H5 MAT 23 1H5 C 23 -1.974 11.246 2.333 212 2H5 MAT 23 2H5 C 23 -1.611 9.676 2.934 213 H6 MAT 23 H6 C 23 1.370 13.220 3.224 214 1H7 MAT 23 1H7 C 23 -0.243 14.479 1.956 215 2H7 MAT 23 2H7 C 23 -1.466 13.271 2.042 216 3H7 MAT 23 3H7 C 23 -1.007 14.147 3.503 217 1H8 MAT 23 1H8 C 23 0.283 11.075 1.371 218 2H8 MAT 23 2H8 C 23 0.841 12.604 0.729 219 3H8 MAT 23 3H8 C 23 1.945 11.610 1.641 220 1H9 MAT 23 1H9 C 23 0.611 9.454 7.334 221 2H9 MAT 23 2H9 C 23 0.406 10.787 8.502 222 3H9 MAT 23 3H9 C 23 -0.917 9.702 8.177 223 1HN4 MAT 23 1H4 C 23 0.787 10.790 3.688 224 2HN4 MAT 23 2H4 C 23 0.773 12.009 4.776 225 H1 DLF 24 H1 D 24 0.186 6.965 -5.175 226 1H2 DLF 24 1H2 D 24 0.473 5.041 -6.757 227 2H2 DLF 24 2H2 D 24 0.476 4.406 -5.182 228 H3 DLF 24 H3 D 24 -1.881 3.725 -5.254 229 H4 DLF 24 H4 D 24 -3.466 4.336 -7.063 230 H5 DLF 24 H5 D 24 -3.358 6.124 -5.572 231 1H6 DLF 24 1H6 D 24 -3.779 8.126 -7.029 232 2H6 DLF 24 2H6 D 24 -3.046 7.334 -8.377 233 3H6 DLF 24 3H6 D 24 -4.542 6.693 -7.750 234 HO4 DLF 24 H4 D 24 -2.012 4.090 -8.897 235 H3 DPA 25 H3 E 25 0.964 1.324 -7.124 236 H6 DPA 25 H6 E 25 -1.811 -2.604 -8.254 237 1H10 DPA 25 1H10 E 25 -6.333 -2.842 -7.758 238 2H10 DPA 25 2H10 E 25 -7.658 -1.695 -7.636 239 1H11 DPA 25 1H11 E 25 4.291 -0.174 -7.864 240 2H11 DPA 25 2H11 E 25 3.060 0.848 -8.546 241 3H11 DPA 25 3H11 E 25 3.231 0.697 -6.761 242 1H12 DPA 25 1H12 E 25 -0.491 -4.102 -9.550 243 2H12 DPA 25 2H12 E 25 0.819 -5.052 -8.906 244 3H12 DPA 25 3H12 E 25 -0.484 -4.547 -7.820 245 1H13 DPA 25 1H13 E 25 -6.815 2.149 -7.068 246 2H13 DPA 25 2H13 E 25 -7.750 1.000 -7.986 247 3H13 DPA 25 3H13 E 25 -7.343 0.701 -6.244 248 HN7 DPA 25 H7 E 25 -3.669 0.499 -7.661 249 H1 MTC 26 H1 R 26 -0.740 8.026 1.832 250 H4 MTC 26 H4 R 26 -1.251 2.613 1.354 251 H5 MTC 26 H5 R 26 -2.399 2.323 -0.711 252 H9 MTC 26 H9 R 26 -1.596 7.995 -3.862 253 H14 MTC 26 H14 R 26 -4.573 8.788 -1.056 254 1H15 MTC 26 1H15 R 26 -2.344 9.860 0.808 255 2H15 MTC 26 2H15 R 26 -4.119 9.945 0.991 256 1H16 MTC 26 1H16 R 26 -0.324 15.967 -1.397 257 2H16 MTC 26 2H16 R 26 0.288 14.377 -1.860 258 3H16 MTC 26 3H16 R 26 -0.807 15.257 -2.940 259 1H18 MTC 26 1H18 R 26 3.776 11.628 0.177 260 2H18 MTC 26 2H18 R 26 4.350 10.598 -1.124 261 3H18 MTC 26 3H18 R 26 2.890 11.534 -1.348 262 H11 MTC 26 H11 R 26 1.656 7.782 0.279 263 HO8 MTC 26 H8 R 26 -4.361 6.377 -2.646 Start of MODEL 4 1 1H5* C 1 1H5* C 1 3.995 -3.708 -18.386 2 2H5* C 1 2H5* C 1 2.235 -3.782 -18.280 3 H4* C 1 H4* C 1 3.895 -1.169 -17.724 4 H3* C 1 H3* C 1 3.929 -3.569 -16.024 5 1H2* C 1 1H2* C 1 1.888 -3.319 -15.115 6 2H2* C 1 2H2* C 1 2.734 -2.062 -14.087 7 H1* C 1 H1* C 1 2.181 -0.252 -15.404 8 1H4 C 1 1H4 C 1 -4.376 -1.761 -14.928 9 2H4 C 1 2H4 C 1 -4.316 -0.115 -14.407 10 H5 C 1 H5 C 1 -2.630 -2.971 -15.762 11 H6 C 1 H6 C 1 -0.240 -3.017 -16.277 12 H5T C 1 H5* C 1 2.790 -1.592 -19.689 13 1H5* G 2 1H5* G 2 6.587 0.279 -13.848 14 2H5* G 2 2H5* G 2 8.109 -0.373 -13.158 15 H4* G 2 H4* G 2 6.781 0.404 -11.289 16 H3* G 2 H3* G 2 7.443 -2.404 -11.492 17 1H2* G 2 1H2* G 2 5.304 -3.081 -11.782 18 2H2* G 2 2H2* G 2 5.259 -2.998 -9.887 19 H1* G 2 H1* G 2 4.373 -0.700 -9.966 20 H8 G 2 H8 G 2 3.084 -3.718 -11.768 21 H1 G 2 H1 G 2 -1.599 0.602 -11.159 22 1H2 G 2 1H2 G 2 0.786 2.971 -10.571 23 2H2 G 2 2H2 G 2 -0.898 2.522 -10.727 24 1H5* G 3 1H5* G 3 6.925 -0.195 -7.166 25 2H5* G 3 2H5* G 3 8.538 -0.209 -6.391 26 H4* G 3 H4* G 3 7.052 -0.165 -4.641 27 H3* G 3 H3* G 3 8.554 -2.638 -4.805 28 1H2* G 3 1H2* G 3 6.558 -3.999 -5.131 29 2H2* G 3 2H2* G 3 6.472 -3.856 -3.305 30 H1* G 3 H1* G 3 5.085 -1.804 -3.455 31 H8 G 3 H8 G 3 4.364 -4.979 -5.460 32 H1 G 3 H1 G 3 -0.853 -1.382 -4.251 33 1H2 G 3 1H2 G 3 1.299 1.131 -3.508 34 2H2 G 3 2H2 G 3 -0.338 0.621 -3.857 35 1H5* A 4 1H5* A 4 7.826 1.285 -3.380 36 2H5* A 4 2H5* A 4 8.952 2.231 -2.374 37 H4* A 4 H4* A 4 6.776 2.937 -1.800 38 H3* A 4 H3* A 4 8.499 1.774 0.233 39 1H2* A 4 1H2* A 4 7.171 -0.264 0.453 40 2H2* A 4 2H2* A 4 6.324 0.842 1.640 41 H1* A 4 H1* A 4 4.679 1.550 0.003 42 H8 A 4 H8 A 4 5.992 -2.116 -0.395 43 1H6 A 4 1H6 A 4 0.019 -3.468 -1.480 44 2H6 A 4 2H6 A 4 1.602 -4.153 -1.493 45 H2 A 4 H2 A 4 0.204 0.823 -0.491 46 1H5* T 5 1H5* T 5 5.248 4.854 -0.367 47 2H5* T 5 2H5* T 5 5.389 6.570 0.114 48 H4* T 5 H4* T 5 3.091 6.102 0.302 49 H3* T 5 H3* T 5 4.532 6.590 2.787 50 1H2* T 5 1H2* T 5 4.198 4.428 3.613 51 2H2* T 5 2H2* T 5 2.585 5.122 4.116 52 H1* T 5 H1* T 5 1.448 4.228 2.105 53 H3 T 5 H3 T 5 0.925 -0.345 2.729 54 1H5M T 5 1H5M T 5 5.709 -0.772 2.999 55 2H5M T 5 2H5M T 5 6.136 0.765 3.845 56 3H5M T 5 3H5M T 5 5.230 -0.528 4.696 57 H6 T 5 H6 T 5 4.738 2.575 2.862 58 1H5* C 6 1H5* C 6 0.174 6.353 3.463 59 2H5* C 6 2H5* C 6 -0.584 7.758 4.235 60 H4* C 6 H4* C 6 -1.674 5.933 5.119 61 H3* C 6 H3* C 6 -0.027 7.165 7.197 62 1H2* C 6 1H2* C 6 1.282 5.282 7.494 63 2H2* C 6 2H2* C 6 -0.130 4.679 8.460 64 H1* C 6 H1* C 6 -1.164 3.472 6.508 65 1H4 C 6 1H4 C 6 4.698 0.162 6.693 66 2H4 C 6 2H4 C 6 3.468 -1.083 6.718 67 H5 C 6 H5 C 6 4.253 2.431 6.294 68 H6 C 6 H6 C 6 2.547 4.138 6.125 69 1H5* C 7 1H5* C 7 -2.772 4.122 8.787 70 2H5* C 7 2H5* C 7 -3.450 4.116 7.125 71 H4* C 7 H4* C 7 -5.440 3.053 7.872 72 H3* C 7 H3* C 7 -4.984 4.321 10.390 73 1H2* C 7 1H2* C 7 -3.112 3.014 11.175 74 2H2* C 7 2H2* C 7 -4.440 1.873 11.739 75 H1* C 7 H1* C 7 -4.265 0.436 9.819 76 1H4 C 7 1H4 C 7 2.498 0.616 9.615 77 2H4 C 7 2H4 C 7 2.104 -1.061 9.780 78 H5 C 7 H5 C 7 0.994 2.339 9.809 79 H6 C 7 H6 C 7 -1.328 2.992 9.806 80 1H5* G 8 1H5* G 8 -8.541 0.974 10.558 81 2H5* G 8 2H5* G 8 -9.989 1.318 11.549 82 H4* G 8 H4* G 8 -8.827 -0.803 12.105 83 H3* G 8 H3* G 8 -9.678 1.120 14.105 84 1H2* G 8 1H2* G 8 -7.496 1.705 14.720 85 2H2* G 8 2H2* G 8 -7.706 0.299 15.839 86 H1* G 8 H1* G 8 -6.648 -1.253 14.198 87 H8 G 8 H8 G 8 -5.389 2.391 14.446 88 H1 G 8 H1 G 8 -0.657 -1.809 13.206 89 1H2 G 8 1H2 G 8 -3.082 -4.202 13.246 90 2H2 G 8 2H2 G 8 -1.396 -3.790 13.039 91 H3T G 8 H3T G 8 -10.063 -1.269 13.747 92 1H5* C 11 1H5* C 11 6.609 -7.676 14.184 93 2H5* C 11 2H5* C 11 6.294 -5.943 13.821 94 H4* C 11 H4* C 11 4.161 -7.817 15.071 95 H3* C 11 H3* C 11 5.109 -7.963 12.318 96 1H2* C 11 1H2* C 11 4.436 -5.832 11.761 97 2H2* C 11 2H2* C 11 2.900 -6.741 11.352 98 H1* C 11 H1* C 11 1.901 -6.134 13.588 99 1H4 C 11 1H4 C 11 2.943 0.383 13.434 100 2H4 C 11 2H4 C 11 1.301 0.285 13.108 101 H5 C 11 H5 C 11 4.528 -1.358 13.055 102 H6 C 11 H6 C 11 4.773 -3.869 13.044 103 H5T C 11 H5* C 11 5.516 -6.068 16.247 104 1H5* G 12 1H5* G 12 2.474 -12.359 10.561 105 2H5* G 12 2H5* G 12 3.496 -10.898 10.385 106 H4* G 12 H4* G 12 0.404 -10.891 10.336 107 H3* G 12 H3* G 12 2.046 -11.777 8.150 108 1H2* G 12 1H2* G 12 3.262 -9.585 8.124 109 2H2* G 12 2H2* G 12 2.000 -9.377 6.846 110 H1* G 12 H1* G 12 0.457 -8.399 8.476 111 H8 G 12 H8 G 12 4.128 -7.703 8.728 112 H1 G 12 H1 G 12 0.360 -2.559 9.673 113 1H2 G 12 1H2 G 12 -2.226 -4.737 9.334 114 2H2 G 12 2H2 G 12 -1.687 -3.098 9.643 115 1H5* G 13 1H5* G 13 -3.509 -8.439 7.916 116 2H5* G 13 2H5* G 13 -3.928 -9.865 6.919 117 H4* G 13 H4* G 13 -3.861 -7.766 5.586 118 H3* G 13 H3* G 13 -2.319 -10.158 4.833 119 1H2* G 13 1H2* G 13 -0.274 -9.090 5.147 120 2H2* G 13 2H2* G 13 -0.569 -8.569 3.429 121 H1* G 13 H1* G 13 -1.642 -6.484 4.229 122 H8 G 13 H8 G 13 1.676 -7.736 4.836 123 H1 G 13 H1 G 13 1.058 -1.495 6.307 124 1H2 G 13 1H2 G 13 -2.263 -2.118 6.286 125 2H2 G 13 2H2 G 13 -0.966 -0.936 6.454 126 1H5* A 14 1H5* A 14 -5.764 -7.878 5.172 127 2H5* A 14 2H5* A 14 -7.329 -7.972 4.334 128 H4* A 14 H4* A 14 -6.682 -5.684 4.800 129 H3* A 14 H3* A 14 -7.546 -6.606 2.187 130 1H2* A 14 1H2* A 14 -5.265 -6.530 1.341 131 2H2* A 14 2H2* A 14 -5.923 -4.913 0.801 132 H1* A 14 H1* A 14 -5.053 -3.832 2.923 133 H8 A 14 H8 A 14 -2.850 -6.784 1.618 134 1H6 A 14 1H6 A 14 1.902 -2.874 2.492 135 2H6 A 14 2H6 A 14 1.472 -4.520 2.071 136 H2 A 14 H2 A 14 -1.878 -0.526 2.882 137 1H5* T 15 1H5* T 15 -9.541 -1.334 1.360 138 2H5* T 15 2H5* T 15 -8.227 -2.463 0.884 139 H4* T 15 H4* T 15 -7.495 0.073 2.534 140 H3* T 15 H3* T 15 -8.587 0.078 -0.182 141 1H2* T 15 1H2* T 15 -6.727 -0.733 -1.229 142 2H2* T 15 2H2* T 15 -6.032 0.971 -0.990 143 H1* T 15 H1* T 15 -4.988 0.491 1.092 144 H3 T 15 H3 T 15 -1.273 -1.524 -0.855 145 1H5M T 15 1H5M T 15 -4.029 -4.939 -2.710 146 2H5M T 15 2H5M T 15 -4.095 -5.555 -1.022 147 3H5M T 15 3H5M T 15 -5.547 -4.779 -1.755 148 H6 T 15 H6 T 15 -5.842 -2.856 -0.343 149 1H5* C 16 1H5* C 16 -8.902 2.671 -3.282 150 2H5* C 16 2H5* C 16 -7.772 1.574 -2.436 151 H4* C 16 H4* C 16 -6.693 4.412 -2.682 152 H3* C 16 H3* C 16 -7.826 3.164 -5.090 153 1H2* C 16 1H2* C 16 -6.253 1.823 -5.766 154 2H2* C 16 2H2* C 16 -5.222 3.335 -5.979 155 H1* C 16 H1* C 16 -4.020 3.229 -3.939 156 1H4 C 16 1H4 C 16 -4.132 -3.581 -4.638 157 2H4 C 16 2H4 C 16 -2.445 -3.181 -4.635 158 H5 C 16 H5 C 16 -5.854 -2.048 -4.242 159 H6 C 16 H6 C 16 -6.440 0.298 -3.847 160 1H5* C 17 1H5* C 17 -9.335 5.431 -8.900 161 2H5* C 17 2H5* C 17 -8.572 3.810 -9.026 162 H4* C 17 H4* C 17 -6.952 6.385 -8.610 163 H3* C 17 H3* C 17 -8.329 5.558 -10.965 164 1H2* C 17 1H2* C 17 -7.092 3.719 -11.543 165 2H2* C 17 2H2* C 17 -5.906 4.971 -12.160 166 H1* C 17 H1* C 17 -4.498 4.903 -10.257 167 1H4 C 17 1H4 C 17 -5.164 -1.652 -11.702 168 2H4 C 17 2H4 C 17 -3.453 -1.309 -11.768 169 H5 C 17 H5 C 17 -6.604 -0.253 -10.526 170 H6 C 17 H6 C 17 -6.996 2.166 -9.766 171 1H5* G 18 1H5* G 18 -5.554 9.534 -10.792 172 2H5* G 18 2H5* G 18 -5.931 10.966 -11.804 173 H4* G 18 H4* G 18 -3.485 10.214 -11.947 174 H3* G 18 H3* G 18 -5.113 10.873 -14.246 175 1H2* G 18 1H2* G 18 -5.303 8.711 -14.998 176 2H2* G 18 2H2* G 18 -3.743 9.089 -15.827 177 H1* G 18 H1* G 18 -2.416 8.097 -13.968 178 H8 G 18 H8 G 18 -5.994 6.768 -14.455 179 H1 G 18 H1 G 18 -1.604 2.104 -13.955 180 1H2 G 18 1H2 G 18 0.639 4.531 -13.512 181 2H2 G 18 2H2 G 18 0.238 2.838 -13.768 182 H3T G 18 H3T G 18 -2.973 10.989 -15.251 183 H1 DAG 21 H1 A 21 -2.592 6.306 2.997 184 H2 DAG 21 H2 A 21 -4.911 8.222 3.465 185 H3 DAG 21 H3 A 21 -3.812 5.969 5.001 186 H4 DAG 21 H4 A 21 -6.397 6.169 3.364 187 H5 DAG 21 H5 A 21 -3.905 4.464 2.890 188 1H6 DAG 21 1H6 A 21 -6.016 3.313 2.073 189 2H6 DAG 21 2H6 A 21 -6.471 4.778 1.223 190 3H6 DAG 21 3H6 A 21 -5.034 3.887 0.741 191 HO3 DAG 21 HO3 A 21 -5.536 6.218 6.404 192 2HN4 DAG 21 H4 A 21 -6.616 5.128 5.387 193 H1 TMR 22 H1 B 22 -5.571 2.260 3.942 194 1H2 TMR 22 1H2 B 22 -3.381 2.164 6.117 195 2H2 TMR 22 2H2 B 22 -3.108 2.197 4.433 196 H3 TMR 22 H3 B 22 -2.977 -0.093 5.456 197 H4 TMR 22 H4 B 22 -4.744 0.275 7.140 198 H5 TMR 22 H5 B 22 -6.690 0.315 4.790 199 1H6 TMR 22 1H6 B 22 -7.241 0.503 7.808 200 2H6 TMR 22 2H6 B 22 -8.417 0.763 6.528 201 3H6 TMR 22 3H6 B 22 -7.730 -0.837 6.766 202 1H7 TMR 22 1H7 B 22 -5.809 -1.531 8.478 203 2H7 TMR 22 2H7 B 22 -5.582 -3.241 8.128 204 3H7 TMR 22 3H7 B 22 -4.169 -2.193 8.342 205 HO3 TMR 22 HO3 B 22 -4.240 -0.974 3.694 206 H1 MAT 23 H1 C 23 -4.606 9.593 5.219 207 1H2 MAT 23 1H2 C 23 -2.646 9.869 6.828 208 2H2 MAT 23 2H2 C 23 -3.100 11.374 6.103 209 H3 MAT 23 H3 C 23 -0.836 9.576 5.119 210 H4 MAT 23 H4 C 23 -1.763 12.332 4.276 211 1H5 MAT 23 1H5 C 23 -2.448 11.205 2.166 212 2H5 MAT 23 2H5 C 23 -1.898 9.665 2.766 213 H6 MAT 23 H6 C 23 -0.543 12.046 1.517 214 1H7 MAT 23 1H7 C 23 1.718 12.816 0.831 215 2H7 MAT 23 2H7 C 23 2.325 12.498 2.456 216 3H7 MAT 23 3H7 C 23 1.733 11.172 1.453 217 1H8 MAT 23 1H8 C 23 0.064 14.492 1.701 218 2H8 MAT 23 2H8 C 23 -1.175 14.029 2.843 219 3H8 MAT 23 3H8 C 23 0.490 14.253 3.389 220 1H9 MAT 23 1H9 C 23 0.843 9.682 6.709 221 2H9 MAT 23 2H9 C 23 0.897 11.065 7.798 222 3H9 MAT 23 3H9 C 23 -0.473 9.952 7.867 223 1HN4 MAT 23 1H4 C 23 0.413 10.613 3.264 224 2HN4 MAT 23 2H4 C 23 0.634 11.925 4.236 225 H1 DLF 24 H1 D 24 -0.197 6.732 -5.566 226 1H2 DLF 24 1H2 D 24 0.012 4.883 -7.128 227 2H2 DLF 24 2H2 D 24 0.031 4.165 -5.546 228 H3 DLF 24 H3 D 24 -2.335 3.544 -5.720 229 H4 DLF 24 H4 D 24 -3.734 4.098 -7.673 230 H5 DLF 24 H5 D 24 -3.756 5.549 -5.871 231 1H6 DLF 24 1H6 D 24 -3.839 6.985 -8.564 232 2H6 DLF 24 2H6 D 24 -5.157 6.501 -7.504 233 3H6 DLF 24 3H6 D 24 -4.132 7.863 -7.081 234 HO4 DLF 24 H4 D 24 -1.932 4.245 -9.272 235 H3 DPA 25 H3 E 25 0.601 1.081 -7.414 236 H6 DPA 25 H6 E 25 -2.008 -3.054 -7.921 237 1H10 DPA 25 1H10 E 25 -6.564 -3.559 -7.585 238 2H10 DPA 25 2H10 E 25 -7.941 -2.419 -7.578 239 1H11 DPA 25 1H11 E 25 3.949 -0.397 -7.231 240 2H11 DPA 25 2H11 E 25 2.844 0.756 -7.965 241 3H11 DPA 25 3H11 E 25 2.623 0.259 -6.285 242 1H12 DPA 25 1H12 E 25 0.573 -5.483 -8.328 243 2H12 DPA 25 2H12 E 25 -0.795 -4.873 -7.410 244 3H12 DPA 25 3H12 E 25 -0.690 -4.585 -9.166 245 1H13 DPA 25 1H13 E 25 -8.074 -0.218 -6.369 246 2H13 DPA 25 2H13 E 25 -8.394 -0.209 -8.127 247 3H13 DPA 25 3H13 E 25 -7.840 1.241 -7.313 248 HN7 DPA 25 H7 E 25 -4.044 0.055 -7.529 249 H1 MTC 26 H1 R 26 -0.772 7.989 1.482 250 H4 MTC 26 H4 R 26 -1.470 2.654 1.062 251 H5 MTC 26 H5 R 26 -2.738 2.335 -1.014 252 H9 MTC 26 H9 R 26 -1.940 7.845 -4.171 253 H14 MTC 26 H14 R 26 -4.696 8.966 -1.543 254 1H15 MTC 26 1H15 R 26 -2.531 9.880 0.407 255 2H15 MTC 26 2H15 R 26 -4.216 9.682 0.940 256 1H16 MTC 26 1H16 R 26 -1.734 15.959 0.737 257 2H16 MTC 26 2H16 R 26 -3.220 16.908 0.674 258 3H16 MTC 26 3H16 R 26 -3.009 15.692 1.938 259 1H18 MTC 26 1H18 R 26 3.731 10.994 0.456 260 2H18 MTC 26 2H18 R 26 4.518 10.373 -0.983 261 3H18 MTC 26 3H18 R 26 3.059 11.353 -1.140 262 H11 MTC 26 H11 R 26 1.473 7.536 -0.129 263 HO8 MTC 26 H8 R 26 -4.572 6.243 -3.046 No H/Q in entry = 263
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