NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
1385 | 1aju | cing | 1-original | 8 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H5* G 16 1H5* G 16 2.385 26.089 -2.694 2 2H5* G 16 2H5* G 16 0.724 25.484 -2.799 3 H4* G 16 H4* G 16 2.164 26.512 -0.364 4 H3* G 16 H3* G 16 1.343 23.755 -1.213 5 1H2* G 16 1H2* G 16 0.758 23.233 1.055 6 2HO* G 16 2HO* G 16 2.452 24.241 2.152 7 H1* G 16 H1* G 16 -0.616 25.599 1.558 8 H8 G 16 H8 G 16 -1.291 24.794 -2.010 9 H1 G 16 H1 G 16 -4.760 21.255 2.086 10 1H2 G 16 H21 G 16 -2.615 22.519 4.504 11 2H2 G 16 H22 G 16 -3.982 21.492 4.133 12 H5T G 16 H5T G 16 0.014 27.588 -2.215 13 1H5* G 17 1H5* G 17 3.700 20.211 1.275 14 2H5* G 17 2H5* G 17 2.146 20.481 0.461 15 H4* G 17 H4* G 17 2.730 20.909 3.386 16 H3* G 17 H3* G 17 1.399 18.636 1.955 17 1H2* G 17 1H2* G 17 -0.208 18.450 3.741 18 2HO* G 17 2HO* G 17 0.661 18.968 5.645 19 H1* G 17 H1* G 17 -0.849 21.124 3.713 20 H8 G 17 H8 G 17 -0.036 20.919 0.211 21 H1 G 17 H1 G 17 -5.322 17.506 1.537 22 1H2 G 17 H21 G 17 -4.319 17.828 4.843 23 2H2 G 17 H22 G 17 -5.499 17.205 3.712 24 1H5* C 18 1H5* C 18 2.554 15.821 5.868 25 2H5* C 18 2H5* C 18 1.592 16.456 4.519 26 H4* C 18 H4* C 18 0.652 16.537 7.375 27 H3* C 18 H3* C 18 0.413 14.236 5.458 28 1H2* C 18 1H2* C 18 -1.845 13.899 6.194 29 2HO* C 18 2HO* C 18 -2.578 14.636 8.084 30 H1* C 18 H1* C 18 -2.552 16.610 6.186 31 1H4 C 18 H41 C 18 -2.854 14.867 -0.163 32 2H4 C 18 H42 C 18 -4.361 14.299 0.523 33 H5 C 18 H5 C 18 -1.064 15.799 1.179 34 H6 C 18 H6 C 18 -0.347 16.341 3.448 35 1H5* C 19 1H5* C 19 -1.149 10.267 8.575 36 2H5* C 19 2H5* C 19 -1.182 10.546 6.823 37 H4* C 19 H4* C 19 -3.261 11.173 8.890 38 H3* C 19 H3* C 19 -3.210 9.449 6.440 39 1H2* C 19 1H2* C 19 -5.502 10.024 5.974 40 2HO* C 19 2HO* C 19 -5.491 11.504 8.415 41 H1* C 19 H1* C 19 -5.181 12.743 6.295 42 1H4 C 19 H41 C 19 -1.932 11.576 0.673 43 2H4 C 19 H42 C 19 -3.617 11.475 0.219 44 H5 C 19 H5 C 19 -1.197 11.794 2.973 45 H6 C 19 H6 C 19 -1.931 11.946 5.293 46 1H5* A 20 1H5* A 20 -6.956 8.596 7.453 47 2H5* A 20 2H5* A 20 -6.889 6.953 8.119 48 H4* A 20 H4* A 20 -8.667 6.870 6.653 49 H3* A 20 H3* A 20 -6.238 5.744 5.285 50 1H2* A 20 1H2* A 20 -7.585 5.366 3.326 51 2HO* A 20 2HO* A 20 -9.783 5.473 3.357 52 H1* A 20 H1* A 20 -8.779 7.880 3.346 53 H8 A 20 H8 A 20 -5.368 8.612 4.536 54 1H6 A 20 H61 A 20 -3.016 8.777 0.283 55 2H6 A 20 H62 A 20 -3.444 8.293 -1.342 56 H2 A 20 H2 A 20 -7.608 6.619 -1.152 57 1H5* G 21 1H5* G 21 -9.496 2.956 4.914 58 2H5* G 21 2H5* G 21 -8.927 1.280 4.777 59 H4* G 21 H4* G 21 -10.301 2.067 2.869 60 H3* G 21 H3* G 21 -7.508 1.076 2.335 61 1H2* G 21 1H2* G 21 -7.959 1.390 -0.012 62 2HO* G 21 2HO* G 21 -10.623 2.102 0.719 63 H1* G 21 H1* G 21 -9.111 3.919 0.316 64 H8 G 21 H8 G 21 -6.341 3.843 2.761 65 H1 G 21 H1 G 21 -4.301 4.546 -3.294 66 1H2 G 21 H21 G 21 -7.524 3.587 -4.152 67 2H2 G 21 H22 G 21 -5.931 4.062 -4.696 68 1H5* A 22 1H5* A 22 -10.159 -0.734 -0.419 69 2H5* A 22 2H5* A 22 -9.648 -2.398 -0.755 70 H4* A 22 H4* A 22 -9.831 -0.932 -2.752 71 H3* A 22 H3* A 22 -7.178 -2.215 -2.142 72 1H2* A 22 1H2* A 22 -6.394 -1.338 -4.252 73 2HO* A 22 2HO* A 22 -8.950 -0.173 -4.670 74 H1* A 22 H1* A 22 -7.396 1.215 -3.732 75 H8 A 22 H8 A 22 -6.326 0.200 -0.379 76 1H6 A 22 H61 A 22 -1.565 1.101 -0.683 77 2H6 A 22 H62 A 22 -0.478 1.378 -2.026 78 H2 A 22 H2 A 22 -2.947 1.135 -5.770 79 1H5* U 23 1H5* U 23 -7.586 -4.795 -5.819 80 2H5* U 23 2H5* U 23 -6.824 -3.364 -5.099 81 H4* U 23 H4* U 23 -7.114 -2.455 -7.579 82 H3* U 23 H3* U 23 -7.991 -4.914 -8.223 83 1H2* U 23 1H2* U 23 -6.065 -6.150 -7.457 84 2HO* U 23 2HO* U 23 -6.336 -6.379 -9.823 85 H1* U 23 H1* U 23 -4.256 -3.984 -8.645 86 H3 U 23 H3 U 23 -0.907 -6.779 -7.357 87 H5 U 23 H5 U 23 -2.891 -5.774 -3.786 88 H6 U 23 H6 U 23 -4.607 -4.739 -5.123 89 1H5* U 25 1H5* U 25 -10.933 -1.543 -8.684 90 2H5* U 25 2H5* U 25 -10.603 -1.755 -10.413 91 H4* U 25 H4* U 25 -9.888 0.318 -10.535 92 H3* U 25 H3* U 25 -7.590 -0.765 -9.532 93 1H2* U 25 1H2* U 25 -8.094 -0.242 -7.217 94 2HO* U 25 2HO* U 25 -6.900 1.623 -6.716 95 H1* U 25 H1* U 25 -9.199 2.404 -8.305 96 H3 U 25 H3 U 25 -9.378 3.832 -3.999 97 H5 U 25 H5 U 25 -11.742 0.355 -4.053 98 H6 U 25 H6 U 25 -10.979 -0.040 -6.306 99 1H5* G 26 1H5* G 26 -5.789 -2.287 -11.850 100 2H5* G 26 2H5* G 26 -5.512 -1.605 -10.237 101 H4* G 26 H4* G 26 -3.820 -1.031 -12.664 102 H3* G 26 H3* G 26 -3.494 -3.195 -10.620 103 1H2* G 26 1H2* G 26 -1.137 -2.755 -10.513 104 2HO* G 26 2HO* G 26 -1.512 -0.905 -12.654 105 H1* G 26 H1* G 26 -1.347 0.003 -10.386 106 H8 G 26 H8 G 26 -4.299 -1.215 -8.498 107 H1 G 26 H1 G 26 1.199 -1.650 -5.197 108 1H2 G 26 H21 G 26 2.709 -1.083 -8.273 109 2H2 G 26 H22 G 26 2.913 -1.387 -6.563 110 1H5* A 27 1H5* A 27 -0.056 -6.401 -12.094 111 2H5* A 27 2H5* A 27 -0.490 -5.646 -10.548 112 H4* A 27 H4* A 27 1.717 -4.737 -12.393 113 H3* A 27 H3* A 27 1.832 -6.560 -10.016 114 1H2* A 27 1H2* A 27 3.853 -5.477 -9.289 115 2HO* A 27 2HO* A 27 5.126 -4.749 -10.817 116 H1* A 27 H1* A 27 2.919 -2.892 -9.612 117 H8 A 27 H8 A 27 -0.185 -4.562 -8.645 118 1H6 A 27 H61 A 27 0.413 -4.851 -3.835 119 2H6 A 27 H62 A 27 1.780 -4.590 -2.776 120 H2 A 27 H2 A 27 5.255 -3.457 -5.389 121 1H5* G 28 1H5* G 28 5.586 -6.556 -11.688 122 2H5* G 28 2H5* G 28 6.353 -8.154 -11.757 123 H4* G 28 H4* G 28 7.738 -6.563 -10.566 124 H3* G 28 H3* G 28 6.658 -8.865 -8.965 125 1H2* G 28 1H2* G 28 7.800 -8.012 -7.038 126 2HO* G 28 2HO* G 28 9.762 -7.388 -7.845 127 H1* G 28 H1* G 28 7.143 -5.314 -7.486 128 H8 G 28 H8 G 28 4.126 -7.336 -8.313 129 H1 G 28 H1 G 28 4.971 -6.480 -1.999 130 1H2 G 28 H21 G 28 8.128 -5.350 -2.893 131 2H2 G 28 H22 G 28 6.987 -5.681 -1.609 132 1H5* C 29 1H5* C 29 11.295 -11.022 -7.134 133 2H5* C 29 2H5* C 29 9.588 -11.286 -6.727 134 H4* C 29 H4* C 29 11.560 -9.363 -5.579 135 H3* C 29 H3* C 29 9.708 -11.422 -4.432 136 1H2* C 29 1H2* C 29 9.440 -10.069 -2.458 137 2HO* C 29 2HO* C 29 10.795 -8.452 -1.953 138 H1* C 29 H1* C 29 8.972 -7.701 -3.813 139 1H4 C 29 H41 C 29 3.385 -11.026 -4.873 140 2H4 C 29 H42 C 29 3.250 -10.484 -3.215 141 H5 C 29 H5 C 29 5.407 -10.772 -6.182 142 H6 C 29 H6 C 29 7.705 -9.958 -6.162 143 1H5* C 30 1H5* C 30 11.767 -10.520 -1.314 144 2H5* C 30 2H5* C 30 12.773 -11.854 -0.716 145 H4* C 30 H4* C 30 11.456 -10.731 1.037 146 H3* C 30 H3* C 30 11.959 -13.377 0.988 147 1H2* C 30 1H2* C 30 9.926 -14.062 -0.120 148 2HO* C 30 2HO* C 30 9.077 -13.819 2.590 149 H1* C 30 H1* C 30 8.397 -12.038 1.594 150 1H4 C 30 H41 C 30 4.672 -13.211 -3.747 151 2H4 C 30 H42 C 30 3.748 -13.782 -2.376 152 H5 C 30 H5 C 30 6.946 -12.398 -3.556 153 H6 C 30 H6 C 30 8.783 -11.958 -2.013 154 1H5* U 31 1H5* U 31 13.109 -15.609 2.161 155 2H5* U 31 2H5* U 31 11.611 -14.883 2.772 156 H4* U 31 H4* U 31 13.924 -15.673 4.530 157 H3* U 31 H3* U 31 12.587 -17.642 3.283 158 1H2* U 31 1H2* U 31 10.362 -16.952 3.925 159 2HO* U 31 2HO* U 31 10.005 -18.163 6.061 160 H1* U 31 H1* U 31 11.431 -16.368 6.733 161 H3 U 31 H3 U 31 7.203 -15.360 7.922 162 H5 U 31 H5 U 31 7.889 -12.964 4.534 163 H6 U 31 H6 U 31 9.999 -14.091 4.256 164 1H5* G 32 1H5* G 32 14.795 -17.874 7.111 165 2H5* G 32 2H5* G 32 16.304 -18.740 7.465 166 H4* G 32 H4* G 32 13.610 -20.059 7.613 167 H3* G 32 H3* G 32 14.025 -18.013 9.321 168 1H2* G 32 1H2* G 32 16.123 -18.809 10.229 169 2HO* G 32 2HO* G 32 15.538 -20.006 12.200 170 H1* G 32 H1* G 32 14.922 -21.628 10.271 171 H8 G 32 H8 G 32 18.059 -20.483 8.452 172 H1 G 32 H1 G 32 19.132 -23.916 13.785 173 1H2 G 32 H21 G 32 15.714 -23.597 14.299 174 2H2 G 32 H22 G 32 17.242 -24.228 14.873 175 1H5* G 33 1H5* G 33 11.920 -21.514 7.853 176 2H5* G 33 2H5* G 33 10.933 -20.407 6.878 177 H4* G 33 H4* G 33 9.986 -22.508 6.564 178 H3* G 33 H3* G 33 8.323 -20.619 7.515 179 1H2* G 33 1H2* G 33 8.522 -21.176 9.857 180 2HO* G 33 2HO* G 33 6.493 -22.851 8.761 181 H1* G 33 H1* G 33 8.416 -24.141 9.101 182 H8 G 33 H8 G 33 10.995 -22.010 11.005 183 H1 G 33 H1 G 33 7.998 -26.528 14.469 184 1H2 G 33 H21 G 33 6.120 -27.040 11.594 185 2H2 G 33 H22 G 33 6.435 -27.496 13.253 186 1H5* G 34 1H5* G 34 7.138 -19.882 3.418 187 2H5* G 34 2H5* G 34 8.810 -19.698 3.987 188 H4* G 34 H4* G 34 7.995 -17.854 5.474 189 H3* G 34 H3* G 34 5.434 -18.547 5.007 190 1H2* G 34 1H2* G 34 5.410 -18.068 2.639 191 2HO* G 34 2HO* G 34 3.906 -16.626 3.814 192 H1* G 34 H1* G 34 7.053 -15.548 3.214 193 H8 G 34 H8 G 34 5.149 -16.018 0.696 194 H1 G 34 H1 G 34 10.993 -17.235 -1.696 195 1H2 G 34 H21 G 34 11.918 -17.665 1.622 196 2H2 G 34 H22 G 34 12.402 -17.672 -0.059 197 1H5* A 35 1H5* A 35 2.099 -17.200 7.486 198 2H5* A 35 2H5* A 35 1.489 -17.964 6.005 199 H4* A 35 H4* A 35 1.867 -15.100 6.676 200 H3* A 35 H3* A 35 -0.434 -16.355 6.376 201 1H2* A 35 1H2* A 35 0.025 -17.352 4.212 202 2HO* A 35 2HO* A 35 -1.912 -16.116 4.016 203 H1* A 35 H1* A 35 1.083 -14.673 3.199 204 H8 A 35 H8 A 35 1.879 -18.469 3.398 205 1H6 A 35 H61 A 35 3.681 -18.908 -1.102 206 2H6 A 35 H62 A 35 3.952 -17.767 -2.401 207 H2 A 35 H2 A 35 2.600 -13.750 -0.913 208 1H5* G 36 1H5* G 36 0.869 -10.949 6.795 209 2H5* G 36 2H5* G 36 0.934 -12.094 5.442 210 H4* G 36 H4* G 36 3.224 -11.817 7.356 211 H3* G 36 H3* G 36 2.578 -9.892 5.149 212 1H2* G 36 1H2* G 36 4.898 -9.879 4.499 213 2HO* G 36 2HO* G 36 6.478 -10.889 5.733 214 H1* G 36 H1* G 36 5.180 -12.624 4.478 215 H8 G 36 H8 G 36 1.768 -12.704 3.449 216 H1 G 36 H1 G 36 5.369 -9.888 -1.069 217 1H2 G 36 H21 G 36 7.765 -9.648 1.429 218 2H2 G 36 H22 G 36 7.332 -9.337 -0.237 219 1H5* C 37 1H5* C 37 5.889 -8.366 6.481 220 2H5* C 37 2H5* C 37 5.744 -6.667 6.968 221 H4* C 37 H4* C 37 7.538 -6.912 5.396 222 H3* C 37 H3* C 37 5.153 -5.406 4.343 223 1H2* C 37 1H2* C 37 6.363 -5.071 2.295 224 2HO* C 37 2HO* C 37 8.519 -5.295 2.149 225 H1* C 37 H1* C 37 7.332 -7.703 2.138 226 1H4 C 37 H41 C 37 1.120 -8.061 -0.055 227 2H4 C 37 H42 C 37 2.041 -7.487 -1.426 228 H5 C 37 H5 C 37 2.074 -8.314 2.160 229 H6 C 37 H6 C 37 4.101 -8.084 3.495 230 1H5* U 38 1H5* U 38 8.764 -3.284 3.594 231 2H5* U 38 2H5* U 38 8.518 -1.527 3.621 232 H4* U 38 H4* U 38 9.490 -2.470 1.512 233 H3* U 38 H3* U 38 7.007 -0.768 1.429 234 1H2* U 38 1H2* U 38 7.017 -0.988 -0.951 235 2HO* U 38 2HO* U 38 9.130 -0.687 -1.496 236 H1* U 38 H1* U 38 7.813 -3.716 -0.971 237 H3 U 38 H3 U 38 3.644 -3.370 -2.834 238 H5 U 38 H5 U 38 3.026 -3.588 1.319 239 H6 U 38 H6 U 38 5.402 -3.325 1.612 240 1H5* C 39 1H5* C 39 8.358 2.977 -1.416 241 2H5* C 39 2H5* C 39 6.595 2.806 -1.520 242 H4* C 39 H4* C 39 8.734 1.694 -3.215 243 H3* C 39 H3* C 39 5.964 2.744 -3.677 244 1H2* C 39 1H2* C 39 5.772 1.357 -5.632 245 2HO* C 39 2HO* C 39 7.487 0.460 -6.611 246 H1* C 39 H1* C 39 6.715 -0.954 -4.436 247 1H4 C 39 H41 C 39 0.733 -0.340 -1.751 248 2H4 C 39 H42 C 39 0.415 -0.902 -3.377 249 H5 C 39 H5 C 39 2.941 0.313 -0.990 250 H6 C 39 H6 C 39 5.283 0.549 -1.633 251 1H5* U 40 1H5* U 40 5.625 4.849 -8.401 252 2H5* U 40 2H5* U 40 4.695 5.068 -6.905 253 H4* U 40 H4* U 40 4.733 2.760 -8.812 254 H3* U 40 H3* U 40 2.582 4.558 -7.744 255 1H2* U 40 1H2* U 40 1.034 2.734 -7.784 256 2HO* U 40 2HO* U 40 1.467 0.822 -8.871 257 H1* U 40 H1* U 40 2.806 0.801 -6.780 258 H3 U 40 H3 U 40 -0.653 2.207 -3.896 259 H5 U 40 H5 U 40 2.984 3.894 -2.635 260 H6 U 40 H6 U 40 3.946 3.207 -4.732 261 1H5* C 41 1H5* C 41 0.141 2.334 -10.320 262 2H5* C 41 2H5* C 41 -0.422 3.577 -11.455 263 H4* C 41 H4* C 41 -2.313 2.441 -10.537 264 H3* C 41 H3* C 41 -1.990 5.283 -9.617 265 1H2* C 41 1H2* C 41 -3.932 5.054 -8.259 266 2HO* C 41 2HO* C 41 -5.354 3.279 -8.509 267 H1* C 41 H1* C 41 -3.432 2.372 -7.454 268 1H4 C 41 H41 C 41 -0.218 6.196 -3.144 269 2H4 C 41 H42 C 41 -1.812 5.958 -2.462 270 H5 C 41 H5 C 41 0.398 5.422 -5.359 271 H6 C 41 H6 C 41 -0.393 4.267 -7.358 272 1H5* U 42 1H5* U 42 -6.202 7.792 -10.328 273 2H5* U 42 2H5* U 42 -4.908 7.547 -9.138 274 H4* U 42 H4* U 42 -7.526 6.052 -9.145 275 H3* U 42 H3* U 42 -6.859 8.648 -7.799 276 1H2* U 42 1H2* U 42 -7.982 7.907 -5.814 277 2HO* U 42 2HO* U 42 -8.839 5.657 -7.350 278 H1* U 42 H1* U 42 -6.902 5.335 -5.801 279 H3 U 42 H3 U 42 -5.098 8.078 -2.509 280 H5 U 42 H5 U 42 -2.476 8.163 -5.796 281 H6 U 42 H6 U 42 -4.178 7.058 -7.091 282 1H5* G 43 1H5* G 43 -11.804 10.201 -6.336 283 2H5* G 43 2H5* G 43 -10.198 10.759 -5.825 284 H4* G 43 H4* G 43 -11.910 8.584 -4.670 285 H3* G 43 H3* G 43 -10.815 11.158 -3.596 286 1H2* G 43 1H2* G 43 -10.527 10.139 -1.437 287 2HO* G 43 2HO* G 43 -12.570 8.772 -1.923 288 H1* G 43 H1* G 43 -9.312 7.832 -2.376 289 H8 G 43 H8 G 43 -7.811 9.881 -4.848 290 H1 G 43 H1 G 43 -5.734 11.637 0.976 291 1H2 G 43 H21 G 43 -8.462 9.843 2.150 292 2H2 G 43 H22 G 43 -7.065 10.825 2.531 293 1H5* G 44 1H5* G 44 -13.337 10.153 -0.737 294 2H5* G 44 2H5* G 44 -14.525 11.415 -0.353 295 H4* G 44 H4* G 44 -13.366 10.747 1.639 296 H3* G 44 H3* G 44 -12.807 13.540 0.690 297 1H2* G 44 1H2* G 44 -11.299 13.850 2.517 298 2HO* G 44 2HO* G 44 -11.748 12.922 4.360 299 H1* G 44 H1* G 44 -10.144 11.273 2.402 300 H8 G 44 H8 G 44 -10.330 12.283 -1.115 301 H1 G 44 H1 G 44 -5.681 15.377 2.073 302 1H2 G 44 H21 G 44 -7.285 14.207 4.919 303 2H2 G 44 H22 G 44 -5.964 15.133 4.244 304 1H5* C 45 1H5* C 45 -14.224 16.855 4.213 305 2H5* C 45 2H5* C 45 -13.013 16.928 2.917 306 H4* C 45 H4* C 45 -12.615 16.315 5.833 307 H3* C 45 H3* C 45 -11.747 18.578 4.070 308 1H2* C 45 1H2* C 45 -9.655 18.690 5.237 309 2HO* C 45 2HO* C 45 -9.838 18.304 7.322 310 H1* C 45 H1* C 45 -9.183 15.944 5.266 311 1H4 C 45 H41 C 45 -7.821 17.661 -0.954 312 2H4 C 45 H42 C 45 -6.432 18.211 -0.043 313 H5 C 45 H5 C 45 -9.816 16.766 0.098 314 H6 C 45 H6 C 45 -10.876 16.227 2.228 315 1H5* C 46 1H5* C 46 -10.906 19.804 8.071 316 2H5* C 46 2H5* C 46 -11.305 21.523 8.256 317 H4* C 46 H4* C 46 -8.998 21.066 8.857 318 H3* C 46 H3* C 46 -9.450 22.858 6.490 319 1H2* C 46 1H2* C 46 -7.081 23.073 6.240 320 2HO* C 46 2HO* C 46 -5.655 22.523 7.848 321 H1* C 46 H1* C 46 -6.483 20.363 6.774 322 1H4 C 46 H41 C 46 -8.275 20.847 0.408 323 2H4 C 46 H42 C 46 -6.580 20.416 0.437 324 H5 C 46 H5 C 46 -9.560 21.277 2.419 325 H6 C 46 H6 C 46 -9.470 21.386 4.857 326 H3T C 46 H3T C 46 -9.949 23.821 8.292 327 1H ARG 47 3H ARG 47 0.987 -2.794 2.296 328 2H ARG 47 2H ARG 47 -0.495 -2.206 2.884 329 3H ARG 47 1H ARG 47 0.147 -3.655 3.493 330 HA ARG 47 HA ARG 47 -1.616 -4.193 1.989 331 1HB ARG 47 2HB ARG 47 -0.956 -1.874 0.730 332 2HB ARG 47 1HB ARG 47 -0.209 -3.042 -0.359 333 1HG ARG 47 2HG ARG 47 -2.372 -4.274 -0.477 334 2HG ARG 47 1HG ARG 47 -3.107 -3.035 0.544 335 1HD ARG 47 2HD ARG 47 -2.209 -1.368 -1.246 336 2HD ARG 47 1HD ARG 47 -2.089 -2.794 -2.278 337 HE ARG 47 HE ARG 47 -4.649 -1.875 -1.030 338 1HH1 ARG 47 1HH2 ARG 47 -5.653 -4.174 -1.807 339 2HH1 ARG 47 2HH2 ARG 47 -5.775 -4.206 -3.533 340 1HH2 ARG 47 1HH1 ARG 47 -3.568 -1.558 -3.994 341 2HH2 ARG 47 2HH1 ARG 47 -4.593 -2.710 -4.779 No H/Q in entry = 341 Start of MODEL 2 1 1H5* G 16 1H5* G 16 0.903 24.374 -4.139 2 2H5* G 16 2H5* G 16 1.365 26.084 -4.105 3 H4* G 16 H4* G 16 2.111 25.858 -1.805 4 H3* G 16 H3* G 16 1.454 22.946 -2.116 5 1H2* G 16 1H2* G 16 0.574 22.911 0.115 6 2HO* G 16 2HO* G 16 1.848 25.443 0.315 7 H1* G 16 H1* G 16 -0.859 25.295 -0.090 8 H8 G 16 H8 G 16 -1.109 23.642 -3.421 9 H1 G 16 H1 G 16 -5.040 21.108 0.991 10 1H2 G 16 H21 G 16 -3.192 22.980 3.255 11 2H2 G 16 H22 G 16 -4.508 21.857 2.994 12 H5T G 16 H5T G 16 3.513 25.434 -3.743 13 1H5* G 17 1H5* G 17 3.667 20.336 1.620 14 2H5* G 17 2H5* G 17 2.263 20.145 0.552 15 H4* G 17 H4* G 17 2.333 21.375 3.300 16 H3* G 17 H3* G 17 1.208 18.795 2.258 17 1H2* G 17 1H2* G 17 -0.636 19.000 3.801 18 2HO* G 17 2HO* G 17 -0.047 19.985 5.624 19 H1* G 17 H1* G 17 -1.234 21.574 3.036 20 H8 G 17 H8 G 17 0.070 20.493 -0.157 21 H1 G 17 H1 G 17 -5.443 17.492 1.239 22 1H2 G 17 H21 G 17 -4.912 18.691 4.452 23 2H2 G 17 H22 G 17 -5.933 17.773 3.368 24 1H5* C 18 1H5* C 18 1.733 16.986 6.928 25 2H5* C 18 2H5* C 18 1.083 17.158 5.286 26 H4* C 18 H4* C 18 -0.428 17.838 7.805 27 H3* C 18 H3* C 18 -0.334 15.229 6.318 28 1H2* C 18 1H2* C 18 -2.700 14.997 6.635 29 2HO* C 18 2HO* C 18 -2.884 15.709 8.768 30 H1* C 18 H1* C 18 -3.332 17.661 6.028 31 1H4 C 18 H41 C 18 -2.488 14.866 0.123 32 2H4 C 18 H42 C 18 -4.114 14.424 0.595 33 H5 C 18 H5 C 18 -0.946 16.000 1.612 34 H6 C 18 H6 C 18 -0.650 16.917 3.854 35 1H5* C 19 1H5* C 19 -2.306 11.542 8.904 36 2H5* C 19 2H5* C 19 -2.136 12.076 7.220 37 H4* C 19 H4* C 19 -4.473 12.675 9.031 38 H3* C 19 H3* C 19 -4.101 10.467 7.041 39 1H2* C 19 1H2* C 19 -6.339 10.794 6.234 40 2HO* C 19 2HO* C 19 -7.848 11.684 7.449 41 H1* C 19 H1* C 19 -6.191 13.558 6.058 42 1H4 C 19 H41 C 19 -2.541 11.624 0.929 43 2H4 C 19 H42 C 19 -4.174 11.228 0.443 44 H5 C 19 H5 C 19 -1.979 12.384 3.161 45 H6 C 19 H6 C 19 -2.868 12.916 5.368 46 1H5* A 20 1H5* A 20 -7.834 9.465 8.129 47 2H5* A 20 2H5* A 20 -7.789 7.792 8.723 48 H4* A 20 H4* A 20 -9.402 7.968 6.966 49 H3* A 20 H3* A 20 -6.954 6.372 6.270 50 1H2* A 20 1H2* A 20 -7.849 5.992 4.086 51 2HO* A 20 2HO* A 20 -9.945 5.600 4.165 52 H1* A 20 H1* A 20 -8.855 8.600 3.716 53 H8 A 20 H8 A 20 -5.542 9.153 5.216 54 1H6 A 20 H61 A 20 -2.755 8.706 1.247 55 2H6 A 20 H62 A 20 -3.057 8.094 -0.363 56 H2 A 20 H2 A 20 -7.346 6.770 -0.473 57 1H5* G 21 1H5* G 21 -8.148 1.807 4.794 58 2H5* G 21 2H5* G 21 -6.955 3.037 4.336 59 H4* G 21 H4* G 21 -9.583 2.479 2.963 60 H3* G 21 H3* G 21 -6.782 1.657 2.264 61 1H2* G 21 1H2* G 21 -7.292 2.055 -0.072 62 2HO* G 21 2HO* G 21 -9.302 1.975 -0.739 63 H1* G 21 H1* G 21 -8.262 4.582 0.343 64 H8 G 21 H8 G 21 -5.983 4.521 3.151 65 H1 G 21 H1 G 21 -2.768 4.519 -2.416 66 1H2 G 21 H21 G 21 -5.811 3.626 -3.813 67 2H2 G 21 H22 G 21 -4.115 3.973 -4.063 68 1H5* A 22 1H5* A 22 -9.530 -0.172 -0.563 69 2H5* A 22 2H5* A 22 -8.897 -1.769 -1.013 70 H4* A 22 H4* A 22 -9.283 -0.058 -2.866 71 H3* A 22 H3* A 22 -6.719 -1.615 -2.583 72 1H2* A 22 1H2* A 22 -5.916 -0.527 -4.584 73 2HO* A 22 2HO* A 22 -7.948 -0.437 -5.699 74 H1* A 22 H1* A 22 -6.576 2.010 -3.704 75 H8 A 22 H8 A 22 -5.773 0.819 -0.434 76 1H6 A 22 H61 A 22 -0.928 0.683 -0.586 77 2H6 A 22 H62 A 22 0.233 0.685 -1.895 78 H2 A 22 H2 A 22 -2.114 0.923 -5.715 79 1H5* U 23 1H5* U 23 -9.443 -5.121 -5.872 80 2H5* U 23 2H5* U 23 -8.407 -4.415 -4.616 81 H4* U 23 H4* U 23 -8.483 -2.631 -6.831 82 H3* U 23 H3* U 23 -8.945 -4.981 -8.046 83 1H2* U 23 1H2* U 23 -7.094 -6.191 -7.057 84 2HO* U 23 2HO* U 23 -5.870 -4.886 -9.277 85 H1* U 23 H1* U 23 -5.344 -3.719 -7.531 86 H3 U 23 H3 U 23 -1.996 -6.462 -6.117 87 H5 U 23 H5 U 23 -4.624 -6.202 -2.845 88 H6 U 23 H6 U 23 -6.175 -5.043 -4.277 89 1H5* U 25 1H5* U 25 -11.175 -0.532 -8.122 90 2H5* U 25 2H5* U 25 -11.151 -1.057 -9.816 91 H4* U 25 H4* U 25 -9.221 0.209 -10.288 92 H3* U 25 H3* U 25 -8.260 -0.128 -7.753 93 1H2* U 25 1H2* U 25 -9.728 1.496 -6.719 94 2HO* U 25 2HO* U 25 -7.675 2.315 -6.295 95 H1* U 25 H1* U 25 -9.310 3.175 -9.254 96 H3 U 25 H3 U 25 -12.266 6.425 -8.429 97 H5 U 25 H5 U 25 -13.422 3.435 -5.709 98 H6 U 25 H6 U 25 -11.683 2.037 -6.618 99 1H5* G 26 1H5* G 26 -6.329 -0.592 -10.784 100 2H5* G 26 2H5* G 26 -6.240 -2.253 -10.174 101 H4* G 26 H4* G 26 -4.402 -1.190 -11.768 102 H3* G 26 H3* G 26 -4.028 -3.282 -9.646 103 1H2* G 26 1H2* G 26 -1.664 -3.223 -10.060 104 2HO* G 26 2HO* G 26 -1.511 -3.079 -12.258 105 H1* G 26 H1* G 26 -1.456 -0.449 -10.185 106 H8 G 26 H8 G 26 -3.954 -1.423 -7.543 107 H1 G 26 H1 G 26 2.164 -1.695 -5.610 108 1H2 G 26 H21 G 26 2.919 -1.288 -8.973 109 2H2 G 26 H22 G 26 3.515 -1.499 -7.342 110 1H5* A 27 1H5* A 27 -1.178 -6.934 -11.550 111 2H5* A 27 2H5* A 27 -1.472 -6.074 -10.026 112 H4* A 27 H4* A 27 0.569 -5.269 -12.097 113 H3* A 27 H3* A 27 0.900 -7.068 -9.721 114 1H2* A 27 1H2* A 27 2.990 -6.000 -9.206 115 2HO* A 27 2HO* A 27 2.684 -4.484 -11.603 116 H1* A 27 H1* A 27 2.074 -3.400 -9.516 117 H8 A 27 H8 A 27 -0.929 -4.932 -8.131 118 1H6 A 27 H61 A 27 0.232 -5.092 -3.423 119 2H6 A 27 H62 A 27 1.729 -4.880 -2.545 120 H2 A 27 H2 A 27 4.915 -4.022 -5.595 121 1H5* G 28 1H5* G 28 6.019 -8.769 -11.295 122 2H5* G 28 2H5* G 28 5.101 -9.061 -9.805 123 H4* G 28 H4* G 28 6.780 -6.696 -10.571 124 H3* G 28 H3* G 28 6.916 -8.711 -8.356 125 1H2* G 28 1H2* G 28 7.730 -7.016 -6.863 126 2HO* G 28 2HO* G 28 8.328 -4.971 -7.605 127 H1* G 28 H1* G 28 5.868 -5.081 -7.580 128 H8 G 28 H8 G 28 3.386 -7.464 -7.830 129 H1 G 28 H1 G 28 5.726 -7.699 -1.851 130 1H2 G 28 H21 G 28 8.443 -5.996 -3.167 131 2H2 G 28 H22 G 28 7.693 -6.724 -1.763 132 1H5* C 29 1H5* C 29 10.678 -7.730 -8.335 133 2H5* C 29 2H5* C 29 11.915 -8.998 -8.434 134 H4* C 29 H4* C 29 12.134 -7.987 -6.320 135 H3* C 29 H3* C 29 10.897 -10.716 -6.190 136 1H2* C 29 1H2* C 29 10.648 -10.504 -3.823 137 2HO* C 29 2HO* C 29 12.252 -9.519 -2.851 138 H1* C 29 H1* C 29 9.789 -7.829 -3.835 139 1H4 C 29 H41 C 29 4.341 -11.206 -5.334 140 2H4 C 29 H42 C 29 4.495 -11.375 -3.599 141 H5 C 29 H5 C 29 6.054 -10.185 -6.715 142 H6 C 29 H6 C 29 8.253 -9.128 -6.706 143 1H5* C 30 1H5* C 30 12.839 -11.403 -3.419 144 2H5* C 30 2H5* C 30 14.098 -12.648 -3.527 145 H4* C 30 H4* C 30 12.593 -13.168 -1.743 146 H3* C 30 H3* C 30 13.314 -15.068 -3.535 147 1H2* C 30 1H2* C 30 11.346 -14.925 -4.925 148 2HO* C 30 2HO* C 30 10.785 -16.704 -2.775 149 H1* C 30 H1* C 30 9.692 -14.616 -2.361 150 1H4 C 30 H41 C 30 6.103 -12.434 -7.509 151 2H4 C 30 H42 C 30 5.063 -13.469 -6.556 152 H5 C 30 H5 C 30 8.437 -12.051 -6.965 153 H6 C 30 H6 C 30 10.231 -12.578 -5.396 154 1H5* U 31 1H5* U 31 13.310 -17.118 -3.529 155 2H5* U 31 2H5* U 31 12.989 -18.760 -2.947 156 H4* U 31 H4* U 31 14.693 -19.266 -4.298 157 H3* U 31 H3* U 31 15.660 -19.315 -1.751 158 1H2* U 31 1H2* U 31 16.663 -17.105 -1.823 159 2HO* U 31 2HO* U 31 18.392 -18.488 -1.375 160 H1* U 31 H1* U 31 17.531 -17.807 -4.684 161 H3 U 31 H3 U 31 20.073 -14.017 -4.216 162 H5 U 31 H5 U 31 16.076 -12.714 -4.211 163 H6 U 31 H6 U 31 15.398 -15.022 -4.076 164 1H5* G 32 1H5* G 32 16.434 -21.214 -0.656 165 2H5* G 32 2H5* G 32 17.640 -22.486 -0.382 166 H4* G 32 H4* G 32 14.759 -23.089 -0.986 167 H3* G 32 H3* G 32 15.240 -21.735 1.295 168 1H2* G 32 1H2* G 32 16.913 -23.232 2.193 169 2HO* G 32 2HO* G 32 14.427 -24.417 2.945 170 H1* G 32 H1* G 32 15.215 -25.590 1.226 171 H8 G 32 H8 G 32 18.845 -24.544 0.525 172 H1 G 32 H1 G 32 18.126 -30.002 3.851 173 1H2 G 32 H21 G 32 14.751 -29.190 3.855 174 2H2 G 32 H22 G 32 16.003 -30.310 4.344 175 1H5* G 33 1H5* G 33 9.999 -22.719 -1.444 176 2H5* G 33 2H5* G 33 10.095 -21.604 -0.067 177 H4* G 33 H4* G 33 8.372 -23.374 0.144 178 H3* G 33 H3* G 33 9.783 -22.361 2.204 179 1H2* G 33 1H2* G 33 11.530 -24.026 2.238 180 2HO* G 33 2HO* G 33 10.666 -25.748 3.760 181 H1* G 33 H1* G 33 9.407 -26.173 1.726 182 H8 G 33 H8 G 33 12.500 -25.245 -0.324 183 H1 G 33 H1 G 33 12.882 -30.845 2.815 184 1H2 G 33 H21 G 33 9.877 -29.883 4.262 185 2H2 G 33 H22 G 33 11.139 -31.088 4.140 186 1H5* G 34 1H5* G 34 8.049 -19.661 0.892 187 2H5* G 34 2H5* G 34 9.072 -20.269 2.209 188 H4* G 34 H4* G 34 7.559 -19.502 3.861 189 H3* G 34 H3* G 34 5.430 -19.809 2.180 190 1H2* G 34 1H2* G 34 5.867 -17.834 0.845 191 2HO* G 34 2HO* G 34 3.809 -17.550 1.917 192 H1* G 34 H1* G 34 6.683 -16.467 3.471 193 H8 G 34 H8 G 34 5.536 -15.107 0.682 194 H1 G 34 H1 G 34 11.801 -13.656 0.802 195 1H2 G 34 H21 G 34 12.037 -16.271 3.076 196 2H2 G 34 H22 G 34 12.860 -15.012 2.182 197 1H5* A 35 1H5* A 35 1.271 -18.173 5.816 198 2H5* A 35 2H5* A 35 1.146 -18.389 4.059 199 H4* A 35 H4* A 35 1.810 -15.800 5.454 200 H3* A 35 H3* A 35 -0.685 -16.697 5.619 201 1H2* A 35 1H2* A 35 -0.957 -17.253 3.270 202 2HO* A 35 2HO* A 35 -1.705 -14.503 3.431 203 H1* A 35 H1* A 35 0.303 -14.559 2.549 204 H8 A 35 H8 A 35 1.025 -18.264 1.689 205 1H6 A 35 H61 A 35 0.648 -17.835 -3.145 206 2H6 A 35 H62 A 35 0.225 -16.505 -4.201 207 H2 A 35 H2 A 35 -0.609 -12.962 -1.569 208 1H5* G 36 1H5* G 36 1.531 -11.767 6.293 209 2H5* G 36 2H5* G 36 1.319 -12.847 4.900 210 H4* G 36 H4* G 36 3.841 -12.899 6.513 211 H3* G 36 H3* G 36 3.142 -10.835 4.446 212 1H2* G 36 1H2* G 36 5.394 -10.962 3.604 213 2HO* G 36 2HO* G 36 6.774 -11.330 5.236 214 H1* G 36 H1* G 36 5.386 -13.726 3.453 215 H8 G 36 H8 G 36 1.929 -13.389 2.656 216 H1 G 36 H1 G 36 5.543 -10.683 -1.923 217 1H2 G 36 H21 G 36 8.084 -10.851 0.437 218 2H2 G 36 H22 G 36 7.599 -10.394 -1.180 219 1H5* C 37 1H5* C 37 6.918 -7.972 6.985 220 2H5* C 37 2H5* C 37 5.616 -8.265 5.814 221 H4* C 37 H4* C 37 8.574 -8.665 5.368 222 H3* C 37 H3* C 37 6.737 -6.438 4.565 223 1H2* C 37 1H2* C 37 7.755 -6.336 2.412 224 2HO* C 37 2HO* C 37 9.735 -8.164 3.340 225 H1* C 37 H1* C 37 8.033 -9.118 2.045 226 1H4 C 37 H41 C 37 1.809 -7.893 0.274 227 2H4 C 37 H42 C 37 2.761 -7.486 -1.137 228 H5 C 37 H5 C 37 2.803 -8.468 2.412 229 H6 C 37 H6 C 37 4.902 -8.756 3.622 230 1H5* U 38 1H5* U 38 8.497 -2.320 3.416 231 2H5* U 38 2H5* U 38 7.193 -3.408 2.901 232 H4* U 38 H4* U 38 9.835 -3.044 1.490 233 H3* U 38 H3* U 38 7.198 -1.701 1.012 234 1H2* U 38 1H2* U 38 7.516 -1.934 -1.360 235 2HO* U 38 2HO* U 38 9.696 -1.512 -1.587 236 H1* U 38 H1* U 38 8.313 -4.592 -1.278 237 H3 U 38 H3 U 38 3.950 -4.213 -2.779 238 H5 U 38 H5 U 38 3.754 -4.831 1.374 239 H6 U 38 H6 U 38 6.138 -4.500 1.465 240 1H5* C 39 1H5* C 39 9.100 2.269 -2.364 241 2H5* C 39 2H5* C 39 7.456 1.794 -1.889 242 H4* C 39 H4* C 39 9.215 0.675 -4.040 243 H3* C 39 H3* C 39 6.501 1.948 -4.019 244 1H2* C 39 1H2* C 39 5.811 0.504 -5.808 245 2HO* C 39 2HO* C 39 7.216 -0.569 -7.062 246 H1* C 39 H1* C 39 6.809 -1.830 -4.697 247 1H4 C 39 H41 C 39 1.527 -0.723 -0.946 248 2H4 C 39 H42 C 39 0.852 -1.243 -2.472 249 H5 C 39 H5 C 39 3.882 -0.234 -0.645 250 H6 C 39 H6 C 39 6.067 -0.203 -1.731 251 1H5* U 40 1H5* U 40 7.225 2.922 -7.754 252 2H5* U 40 2H5* U 40 6.652 4.534 -8.226 253 H4* U 40 H4* U 40 5.272 2.737 -9.147 254 H3* U 40 H3* U 40 3.956 4.669 -7.256 255 1H2* U 40 1H2* U 40 1.894 3.488 -7.563 256 2HO* U 40 2HO* U 40 1.980 3.160 -9.796 257 H1* U 40 H1* U 40 3.039 0.908 -7.494 258 H3 U 40 H3 U 40 0.374 1.468 -3.799 259 H5 U 40 H5 U 40 4.152 2.973 -2.742 260 H6 U 40 H6 U 40 4.805 2.751 -5.049 261 1H5* C 41 1H5* C 41 0.218 6.856 -10.440 262 2H5* C 41 2H5* C 41 0.322 6.838 -8.668 263 H4* C 41 H4* C 41 -1.224 5.094 -10.522 264 H3* C 41 H3* C 41 -1.866 6.625 -8.022 265 1H2* C 41 1H2* C 41 -3.530 4.976 -7.463 266 2HO* C 41 2HO* C 41 -4.417 3.736 -8.950 267 H1* C 41 H1* C 41 -1.906 2.786 -7.925 268 1H4 C 41 H41 C 41 0.703 5.003 -2.333 269 2H4 C 41 H42 C 41 -0.878 4.443 -1.835 270 H5 C 41 H5 C 41 1.360 5.198 -4.657 271 H6 C 41 H6 C 41 0.647 4.868 -6.965 272 1H5* U 42 1H5* U 42 -5.561 5.428 -9.484 273 2H5* U 42 2H5* U 42 -6.584 6.867 -9.661 274 H4* U 42 H4* U 42 -7.663 5.043 -8.414 275 H3* U 42 H3* U 42 -7.276 7.691 -7.046 276 1H2* U 42 1H2* U 42 -8.384 6.788 -5.108 277 2HO* U 42 2HO* U 42 -8.831 4.412 -6.626 278 H1* U 42 H1* U 42 -6.948 4.402 -5.085 279 H3 U 42 H3 U 42 -5.672 7.596 -1.873 280 H5 U 42 H5 U 42 -2.824 7.579 -4.960 281 H6 U 42 H6 U 42 -4.346 6.244 -6.257 282 1H5* G 43 1H5* G 43 -11.012 6.568 -6.006 283 2H5* G 43 2H5* G 43 -12.172 7.879 -6.286 284 H4* G 43 H4* G 43 -12.291 7.068 -4.007 285 H3* G 43 H3* G 43 -11.366 9.901 -4.382 286 1H2* G 43 1H2* G 43 -11.146 10.118 -2.013 287 2HO* G 43 2HO* G 43 -12.988 9.162 -1.253 288 H1* G 43 H1* G 43 -10.071 7.535 -1.575 289 H8 G 43 H8 G 43 -8.323 8.849 -4.548 290 H1 G 43 H1 G 43 -6.218 11.471 0.932 291 1H2 G 43 H21 G 43 -9.062 10.060 2.333 292 2H2 G 43 H22 G 43 -7.615 11.014 2.571 293 1H5* G 44 1H5* G 44 -14.060 13.153 -1.950 294 2H5* G 44 2H5* G 44 -12.373 12.694 -2.256 295 H4* G 44 H4* G 44 -13.910 11.912 0.213 296 H3* G 44 H3* G 44 -12.337 14.418 -0.268 297 1H2* G 44 1H2* G 44 -11.360 14.221 1.919 298 2HO* G 44 2HO* G 44 -12.137 12.836 3.449 299 H1* G 44 H1* G 44 -10.729 11.529 1.703 300 H8 G 44 H8 G 44 -10.105 12.288 -1.734 301 H1 G 44 H1 G 44 -5.844 15.290 2.033 302 1H2 G 44 H21 G 44 -8.080 14.580 4.592 303 2H2 G 44 H22 G 44 -6.561 15.305 4.118 304 1H5* C 45 1H5* C 45 -13.782 15.224 3.279 305 2H5* C 45 2H5* C 45 -14.756 16.705 3.363 306 H4* C 45 H4* C 45 -13.085 16.869 5.021 307 H3* C 45 H3* C 45 -12.519 18.643 2.659 308 1H2* C 45 1H2* C 45 -10.533 19.396 3.762 309 2HO* C 45 2HO* C 45 -11.494 18.012 6.066 310 H1* C 45 H1* C 45 -9.783 16.855 4.754 311 1H4 C 45 H41 C 45 -7.546 17.072 -1.453 312 2H4 C 45 H42 C 45 -6.281 17.797 -0.485 313 H5 C 45 H5 C 45 -9.688 16.409 -0.538 314 H6 C 45 H6 C 45 -11.075 16.375 1.469 315 1H5* C 46 1H5* C 46 -12.248 23.432 5.491 316 2H5* C 46 2H5* C 46 -11.719 22.928 3.873 317 H4* C 46 H4* C 46 -10.278 22.794 6.488 318 H3* C 46 H3* C 46 -9.648 23.960 3.798 319 1H2* C 46 1H2* C 46 -7.324 23.464 4.130 320 2HO* C 46 2HO* C 46 -8.031 22.677 6.783 321 H1* C 46 H1* C 46 -7.708 20.883 5.108 322 1H4 C 46 H41 C 46 -8.680 20.365 -1.408 323 2H4 C 46 H42 C 46 -6.966 20.111 -1.165 324 H5 C 46 H5 C 46 -10.184 21.012 0.382 325 H6 C 46 H6 C 46 -10.340 21.553 2.757 326 H3T C 46 H3T C 46 -10.303 25.247 5.517 327 1H ARG 47 3H ARG 47 0.814 -4.091 1.530 328 2H ARG 47 2H ARG 47 0.384 -2.482 1.197 329 3H ARG 47 1H ARG 47 -0.274 -3.278 2.546 330 HA ARG 47 HA ARG 47 -1.485 -4.792 1.139 331 1HB ARG 47 2HB ARG 47 -2.452 -2.541 1.731 332 2HB ARG 47 1HB ARG 47 -1.863 -1.938 0.183 333 1HG ARG 47 2HG ARG 47 -3.238 -4.350 -0.380 334 2HG ARG 47 1HG ARG 47 -4.259 -3.449 0.739 335 1HD ARG 47 2HD ARG 47 -4.790 -2.809 -1.561 336 2HD ARG 47 1HD ARG 47 -4.056 -1.449 -0.715 337 HE ARG 47 HE ARG 47 -1.916 -2.042 -1.908 338 1HH1 ARG 47 1HH1 ARG 47 -4.769 -1.723 -3.505 339 2HH1 ARG 47 2HH1 ARG 47 -4.326 -2.620 -4.918 340 1HH2 ARG 47 1HH2 ARG 47 -1.396 -3.868 -3.529 341 2HH2 ARG 47 2HH2 ARG 47 -2.405 -3.828 -4.934 No H/Q in entry = 341 Start of MODEL 3 1 1H5* G 16 1H5* G 16 0.396 25.277 -3.130 2 2H5* G 16 2H5* G 16 0.989 26.946 -3.175 3 H4* G 16 H4* G 16 1.640 26.747 -0.807 4 H3* G 16 H3* G 16 0.528 23.969 -1.030 5 1H2* G 16 1H2* G 16 -0.448 24.205 1.154 6 2HO* G 16 2HO* G 16 0.921 26.709 1.281 7 H1* G 16 H1* G 16 -1.575 26.681 0.686 8 H8 G 16 H8 G 16 -1.692 25.050 -2.623 9 H1 G 16 H1 G 16 -6.097 22.718 1.430 10 1H2 G 16 H21 G 16 -4.289 24.399 3.868 11 2H2 G 16 H22 G 16 -5.653 23.372 3.485 12 H5T G 16 H5T G 16 2.516 24.625 -2.559 13 1H5* G 17 1H5* G 17 1.847 24.006 2.841 14 2H5* G 17 2H5* G 17 2.691 22.482 3.178 15 H4* G 17 H4* G 17 0.784 22.868 4.663 16 H3* G 17 H3* G 17 0.603 20.472 2.845 17 1H2* G 17 1H2* G 17 -1.419 19.875 4.016 18 2HO* G 17 2HO* G 17 -1.310 20.410 6.100 19 H1* G 17 H1* G 17 -2.456 22.474 3.865 20 H8 G 17 H8 G 17 -0.875 22.292 0.612 21 H1 G 17 H1 G 17 -5.960 18.372 0.973 22 1H2 G 17 H21 G 17 -5.698 18.869 4.397 23 2H2 G 17 H22 G 17 -6.544 18.092 3.078 24 1H5* C 18 1H5* C 18 0.948 17.677 6.733 25 2H5* C 18 2H5* C 18 0.169 18.294 5.262 26 H4* C 18 H4* C 18 -1.328 17.948 7.844 27 H3* C 18 H3* C 18 -0.726 15.794 5.838 28 1H2* C 18 1H2* C 18 -2.980 15.011 6.053 29 2HO* C 18 2HO* C 18 -3.368 16.905 8.147 30 H1* C 18 H1* C 18 -4.168 17.559 6.048 31 1H4 C 18 H41 C 18 -2.985 16.239 -0.307 32 2H4 C 18 H42 C 18 -4.527 15.486 0.036 33 H5 C 18 H5 C 18 -1.603 17.253 1.410 34 H6 C 18 H6 C 18 -1.421 17.737 3.794 35 1H5* C 19 1H5* C 19 -1.990 11.336 8.098 36 2H5* C 19 2H5* C 19 -1.993 12.012 6.457 37 H4* C 19 H4* C 19 -4.271 11.950 8.428 38 H3* C 19 H3* C 19 -3.718 10.374 5.944 39 1H2* C 19 1H2* C 19 -6.023 10.536 5.296 40 2HO* C 19 2HO* C 19 -7.409 10.505 6.900 41 H1* C 19 H1* C 19 -6.300 13.243 5.807 42 1H4 C 19 H41 C 19 -2.695 13.235 0.298 43 2H4 C 19 H42 C 19 -4.308 12.832 -0.249 44 H5 C 19 H5 C 19 -2.096 13.381 2.642 45 H6 C 19 H6 C 19 -2.925 13.187 4.927 46 1H5* A 20 1H5* A 20 -6.998 8.683 7.579 47 2H5* A 20 2H5* A 20 -7.059 6.909 7.530 48 H4* A 20 H4* A 20 -8.936 8.041 6.372 49 H3* A 20 H3* A 20 -7.199 6.088 4.901 50 1H2* A 20 1H2* A 20 -8.473 6.475 2.900 51 2HO* A 20 2HO* A 20 -10.484 6.768 4.356 52 H1* A 20 H1* A 20 -8.504 9.242 3.108 53 H8 A 20 H8 A 20 -5.176 9.016 4.283 54 1H6 A 20 H61 A 20 -2.743 7.814 0.245 55 2H6 A 20 H62 A 20 -3.241 7.189 -1.312 56 H2 A 20 H2 A 20 -7.705 6.713 -1.158 57 1H5* G 21 1H5* G 21 -10.504 5.283 2.908 58 2H5* G 21 2H5* G 21 -10.952 3.630 3.368 59 H4* G 21 H4* G 21 -10.918 3.766 0.998 60 H3* G 21 H3* G 21 -8.645 2.175 2.152 61 1H2* G 21 1H2* G 21 -7.839 1.775 -0.057 62 2HO* G 21 2HO* G 21 -9.126 1.802 -1.787 63 H1* G 21 H1* G 21 -8.440 4.358 -1.067 64 H8 G 21 H8 G 21 -6.796 4.574 2.300 65 H1 G 21 H1 G 21 -2.702 3.885 -2.617 66 1H2 G 21 H21 G 21 -5.555 3.188 -4.466 67 2H2 G 21 H22 G 21 -3.816 3.362 -4.447 68 1H5* A 22 1H5* A 22 -7.730 -1.853 0.720 69 2H5* A 22 2H5* A 22 -7.259 -0.142 0.761 70 H4* A 22 H4* A 22 -8.176 -1.298 -1.825 71 H3* A 22 H3* A 22 -5.518 -1.970 -0.576 72 1H2* A 22 1H2* A 22 -4.558 -1.807 -2.793 73 2HO* A 22 2HO* A 22 -6.507 -0.847 -4.267 74 H1* A 22 H1* A 22 -5.710 0.666 -3.276 75 H8 A 22 H8 A 22 -5.196 0.777 0.373 76 1H6 A 22 H61 A 22 -0.517 2.072 0.519 77 2H6 A 22 H62 A 22 0.756 2.106 -0.681 78 H2 A 22 H2 A 22 -1.057 0.700 -4.542 79 1H5* U 23 1H5* U 23 -9.225 -4.538 -4.820 80 2H5* U 23 2H5* U 23 -7.621 -5.041 -4.251 81 H4* U 23 H4* U 23 -8.017 -2.497 -5.785 82 H3* U 23 H3* U 23 -8.756 -4.734 -7.085 83 1H2* U 23 1H2* U 23 -6.741 -6.008 -6.684 84 2HO* U 23 2HO* U 23 -5.623 -6.001 -8.606 85 H1* U 23 H1* U 23 -5.097 -3.487 -7.246 86 H3 U 23 H3 U 23 -1.579 -6.349 -6.792 87 H5 U 23 H5 U 23 -3.495 -6.391 -3.049 88 H6 U 23 H6 U 23 -5.288 -5.119 -4.035 89 1H5* U 25 1H5* U 25 -10.313 -0.410 -6.081 90 2H5* U 25 2H5* U 25 -10.453 0.189 -7.747 91 H4* U 25 H4* U 25 -8.573 1.656 -7.422 92 H3* U 25 H3* U 25 -7.619 0.084 -5.400 93 1H2* U 25 1H2* U 25 -9.241 0.780 -3.753 94 2HO* U 25 2HO* U 25 -7.039 2.555 -3.780 95 H1* U 25 H1* U 25 -8.981 3.574 -4.984 96 H3 U 25 H3 U 25 -11.666 5.425 -1.918 97 H5 U 25 H5 U 25 -13.620 1.810 -2.816 98 H6 U 25 H6 U 25 -11.766 1.249 -4.251 99 1H5* G 26 1H5* G 26 -6.552 -1.073 -9.013 100 2H5* G 26 2H5* G 26 -5.595 -1.348 -7.547 101 H4* G 26 H4* G 26 -4.754 0.013 -10.097 102 H3* G 26 H3* G 26 -3.989 -2.602 -8.848 103 1H2* G 26 1H2* G 26 -1.717 -2.275 -9.523 104 2HO* G 26 2HO* G 26 -2.661 -0.034 -11.019 105 H1* G 26 H1* G 26 -1.560 0.417 -8.843 106 H8 G 26 H8 G 26 -3.607 -1.490 -6.302 107 H1 G 26 H1 G 26 2.739 -1.704 -5.355 108 1H2 G 26 H21 G 26 2.943 -0.337 -8.539 109 2H2 G 26 H22 G 26 3.794 -0.924 -7.129 110 1H5* A 27 1H5* A 27 -1.603 -5.506 -11.766 111 2H5* A 27 2H5* A 27 -1.620 -4.976 -10.072 112 H4* A 27 H4* A 27 0.207 -3.901 -12.219 113 H3* A 27 H3* A 27 0.669 -6.126 -10.266 114 1H2* A 27 1H2* A 27 2.895 -5.309 -9.862 115 2HO* A 27 2HO* A 27 3.922 -4.183 -11.341 116 H1* A 27 H1* A 27 2.173 -2.650 -9.555 117 H8 A 27 H8 A 27 -0.732 -4.514 -8.206 118 1H6 A 27 H61 A 27 0.873 -5.415 -3.711 119 2H6 A 27 H62 A 27 2.424 -5.213 -2.926 120 H2 A 27 H2 A 27 5.245 -3.576 -6.011 121 1H5* G 28 1H5* G 28 4.943 -8.649 -12.182 122 2H5* G 28 2H5* G 28 3.993 -8.805 -10.691 123 H4* G 28 H4* G 28 6.347 -7.062 -11.287 124 H3* G 28 H3* G 28 5.729 -9.105 -9.182 125 1H2* G 28 1H2* G 28 7.039 -7.861 -7.597 126 2HO* G 28 2HO* G 28 7.711 -6.094 -9.735 127 H1* G 28 H1* G 28 5.922 -5.397 -8.192 128 H8 G 28 H8 G 28 2.915 -7.263 -8.732 129 H1 G 28 H1 G 28 4.617 -7.484 -2.534 130 1H2 G 28 H21 G 28 7.708 -6.387 -3.667 131 2H2 G 28 H22 G 28 6.717 -6.861 -2.305 132 1H5* C 29 1H5* C 29 9.870 -10.034 -9.658 133 2H5* C 29 2H5* C 29 10.195 -11.737 -9.281 134 H4* C 29 H4* C 29 10.851 -10.154 -7.495 135 H3* C 29 H3* C 29 8.852 -12.312 -6.847 136 1H2* C 29 1H2* C 29 8.882 -11.523 -4.572 137 2HO* C 29 2HO* C 29 10.541 -10.442 -3.773 138 H1* C 29 H1* C 29 8.765 -8.800 -5.263 139 1H4 C 29 H41 C 29 2.542 -10.910 -5.820 140 2H4 C 29 H42 C 29 2.769 -10.663 -4.103 141 H5 C 29 H5 C 29 4.353 -10.743 -7.427 142 H6 C 29 H6 C 29 6.737 -10.309 -7.701 143 1H5* C 30 1H5* C 30 11.577 -12.430 -3.777 144 2H5* C 30 2H5* C 30 12.155 -14.090 -3.542 145 H4* C 30 H4* C 30 11.286 -12.903 -1.506 146 H3* C 30 H3* C 30 11.196 -15.584 -1.986 147 1H2* C 30 1H2* C 30 8.920 -15.629 -2.812 148 2HO* C 30 2HO* C 30 8.443 -15.606 -0.007 149 H1* C 30 H1* C 30 8.275 -13.571 -0.628 150 1H4 C 30 H41 C 30 3.299 -13.230 -4.977 151 2H4 C 30 H42 C 30 2.582 -13.632 -3.433 152 H5 C 30 H5 C 30 5.697 -13.080 -5.319 153 H6 C 30 H6 C 30 7.880 -13.279 -4.245 154 1H5* U 31 1H5* U 31 12.205 -17.606 -1.982 155 2H5* U 31 2H5* U 31 12.499 -18.455 -0.452 156 H4* U 31 H4* U 31 14.283 -18.900 -1.982 157 H3* U 31 H3* U 31 14.815 -18.212 0.574 158 1H2* U 31 1H2* U 31 15.214 -15.862 0.176 159 2HO* U 31 2HO* U 31 17.198 -16.925 0.966 160 H1* U 31 H1* U 31 16.713 -16.644 -2.380 161 H3 U 31 H3 U 31 17.682 -12.321 -3.096 162 H5 U 31 H5 U 31 13.572 -12.250 -2.216 163 H6 U 31 H6 U 31 13.705 -14.610 -1.750 164 1H5* G 32 1H5* G 32 14.769 -21.943 0.029 165 2H5* G 32 2H5* G 32 13.928 -20.403 -0.243 166 H4* G 32 H4* G 32 12.458 -21.956 0.837 167 H3* G 32 H3* G 32 12.604 -19.426 1.718 168 1H2* G 32 1H2* G 32 14.307 -19.814 3.405 169 2HO* G 32 2HO* G 32 12.179 -20.613 5.036 170 H1* G 32 H1* G 32 12.783 -22.353 4.195 171 H8 G 32 H8 G 32 16.414 -21.945 3.070 172 H1 G 32 H1 G 32 15.608 -23.374 9.289 173 1H2 G 32 H21 G 32 12.231 -22.899 8.635 174 2H2 G 32 H22 G 32 13.468 -23.302 9.806 175 1H5* G 33 1H5* G 33 8.908 -23.236 -0.524 176 2H5* G 33 2H5* G 33 8.032 -21.875 0.204 177 H4* G 33 H4* G 33 7.182 -24.068 0.907 178 H3* G 33 H3* G 33 7.342 -21.949 2.549 179 1H2* G 33 1H2* G 33 9.508 -22.435 3.495 180 2HO* G 33 2HO* G 33 9.123 -23.404 5.528 181 H1* G 33 H1* G 33 8.721 -25.389 3.651 182 H8 G 33 H8 G 33 11.518 -24.591 1.441 183 H1 G 33 H1 G 33 13.454 -25.626 7.484 184 1H2 G 33 H21 G 33 10.092 -25.289 8.282 185 2H2 G 33 H22 G 33 11.724 -25.562 8.848 186 1H5* G 34 1H5* G 34 3.799 -21.082 1.244 187 2H5* G 34 2H5* G 34 5.453 -20.436 1.257 188 H4* G 34 H4* G 34 3.203 -19.623 3.091 189 H3* G 34 H3* G 34 3.326 -18.731 0.549 190 1H2* G 34 1H2* G 34 5.568 -17.844 0.645 191 2HO* G 34 2HO* G 34 4.142 -16.083 0.168 192 H1* G 34 H1* G 34 4.930 -16.773 3.442 193 H8 G 34 H8 G 34 7.090 -15.520 1.544 194 H1 G 34 H1 G 34 10.690 -19.402 5.194 195 1H2 G 34 H21 G 34 7.689 -20.992 5.911 196 2H2 G 34 H22 G 34 9.420 -20.922 6.157 197 1H5* A 35 1H5* A 35 -0.859 -15.719 0.435 198 2H5* A 35 2H5* A 35 -0.428 -14.167 1.179 199 H4* A 35 H4* A 35 -2.298 -14.822 2.357 200 H3* A 35 H3* A 35 0.159 -15.516 3.925 201 1H2* A 35 1H2* A 35 -1.198 -16.534 5.620 202 2HO* A 35 2HO* A 35 -2.881 -14.855 5.431 203 H1* A 35 H1* A 35 -2.868 -17.918 3.870 204 H8 A 35 H8 A 35 0.863 -17.317 4.562 205 1H6 A 35 H61 A 35 2.319 -21.946 4.233 206 2H6 A 35 H62 A 35 1.510 -23.428 3.775 207 H2 A 35 H2 A 35 -2.731 -22.342 2.766 208 1H5* G 36 1H5* G 36 2.132 -15.532 4.843 209 2H5* G 36 2H5* G 36 2.279 -14.471 6.257 210 H4* G 36 H4* G 36 4.445 -14.730 5.410 211 H3* G 36 H3* G 36 3.291 -12.044 4.733 212 1H2* G 36 1H2* G 36 5.275 -11.493 3.521 213 2HO* G 36 2HO* G 36 7.176 -12.415 3.934 214 H1* G 36 H1* G 36 5.623 -14.017 2.320 215 H8 G 36 H8 G 36 2.018 -13.456 2.027 216 H1 G 36 H1 G 36 5.399 -9.819 -2.059 217 1H2 G 36 H21 G 36 8.120 -10.698 -0.091 218 2H2 G 36 H22 G 36 7.525 -9.814 -1.478 219 1H5* C 37 1H5* C 37 5.689 -8.220 6.217 220 2H5* C 37 2H5* C 37 4.672 -8.721 4.849 221 H4* C 37 H4* C 37 7.689 -8.715 4.880 222 H3* C 37 H3* C 37 5.779 -6.611 3.927 223 1H2* C 37 1H2* C 37 7.145 -6.249 1.986 224 2HO* C 37 2HO* C 37 9.232 -6.497 2.237 225 H1* C 37 H1* C 37 7.519 -8.941 1.386 226 1H4 C 37 H41 C 37 1.316 -7.817 -0.543 227 2H4 C 37 H42 C 37 2.283 -7.015 -1.760 228 H5 C 37 H5 C 37 2.265 -8.785 1.469 229 H6 C 37 H6 C 37 4.329 -9.182 2.709 230 1H5* U 38 1H5* U 38 8.787 -2.353 3.301 231 2H5* U 38 2H5* U 38 7.212 -2.855 2.656 232 H4* U 38 H4* U 38 9.945 -3.313 1.487 233 H3* U 38 H3* U 38 7.613 -1.633 0.632 234 1H2* U 38 1H2* U 38 8.098 -2.156 -1.664 235 2HO* U 38 2HO* U 38 10.148 -2.424 -2.130 236 H1* U 38 H1* U 38 8.382 -4.880 -1.274 237 H3 U 38 H3 U 38 4.271 -3.858 -3.155 238 H5 U 38 H5 U 38 3.692 -4.106 1.005 239 H6 U 38 H6 U 38 6.084 -4.157 1.262 240 1H5* C 39 1H5* C 39 10.423 -0.278 -1.915 241 2H5* C 39 2H5* C 39 10.310 1.476 -2.160 242 H4* C 39 H4* C 39 9.895 0.154 -4.201 243 H3* C 39 H3* C 39 7.737 1.995 -3.204 244 1H2* C 39 1H2* C 39 6.359 1.321 -5.013 245 2HO* C 39 2HO* C 39 7.199 0.793 -6.889 246 H1* C 39 H1* C 39 7.119 -1.410 -4.991 247 1H4 C 39 H41 C 39 2.157 -0.940 -0.679 248 2H4 C 39 H42 C 39 1.389 -1.093 -2.243 249 H5 C 39 H5 C 39 4.560 -0.680 -0.414 250 H6 C 39 H6 C 39 6.691 -0.500 -1.598 251 1H5* U 40 1H5* U 40 6.944 5.591 -7.179 252 2H5* U 40 2H5* U 40 6.281 5.086 -5.611 253 H4* U 40 H4* U 40 6.082 3.686 -8.267 254 H3* U 40 H3* U 40 4.048 5.029 -6.518 255 1H2* U 40 1H2* U 40 2.446 3.333 -7.119 256 2HO* U 40 2HO* U 40 2.612 2.295 -8.960 257 H1* U 40 H1* U 40 4.155 1.190 -6.704 258 H3 U 40 H3 U 40 1.139 1.697 -3.209 259 H5 U 40 H5 U 40 4.688 3.640 -2.078 260 H6 U 40 H6 U 40 5.493 3.316 -4.327 261 1H5* C 41 1H5* C 41 2.070 4.432 -10.047 262 2H5* C 41 2H5* C 41 1.037 5.793 -10.525 263 H4* C 41 H4* C 41 -0.229 3.728 -10.250 264 H3* C 41 H3* C 41 -0.892 6.007 -8.405 265 1H2* C 41 1H2* C 41 -2.567 4.645 -7.376 266 2HO* C 41 2HO* C 41 -2.650 3.521 -9.807 267 H1* C 41 H1* C 41 -1.048 2.261 -7.381 268 1H4 C 41 H41 C 41 1.005 5.312 -1.939 269 2H4 C 41 H42 C 41 -0.507 4.558 -1.476 270 H5 C 41 H5 C 41 1.767 5.432 -4.239 271 H6 C 41 H6 C 41 1.271 4.784 -6.539 272 1H5* U 42 1H5* U 42 -4.522 4.552 -9.987 273 2H5* U 42 2H5* U 42 -5.539 5.894 -10.546 274 H4* U 42 H4* U 42 -6.704 4.337 -9.034 275 H3* U 42 H3* U 42 -6.462 7.224 -8.236 276 1H2* U 42 1H2* U 42 -7.658 6.740 -6.222 277 2HO* U 42 2HO* U 42 -8.111 4.081 -7.110 278 H1* U 42 H1* U 42 -6.378 4.280 -5.702 279 H3 U 42 H3 U 42 -5.315 7.484 -2.535 280 H5 U 42 H5 U 42 -2.368 7.693 -5.525 281 H6 U 42 H6 U 42 -3.741 6.253 -6.878 282 1H5* G 43 1H5* G 43 -10.922 9.188 -7.277 283 2H5* G 43 2H5* G 43 -9.237 9.376 -6.751 284 H4* G 43 H4* G 43 -11.352 7.659 -5.461 285 H3* G 43 H3* G 43 -10.286 10.361 -4.726 286 1H2* G 43 1H2* G 43 -10.313 9.736 -2.399 287 2HO* G 43 2HO* G 43 -11.542 8.146 -1.673 288 H1* G 43 H1* G 43 -9.041 7.313 -2.762 289 H8 G 43 H8 G 43 -7.245 8.857 -5.400 290 H1 G 43 H1 G 43 -5.767 11.679 0.183 291 1H2 G 43 H21 G 43 -8.643 10.146 1.367 292 2H2 G 43 H22 G 43 -7.273 11.178 1.708 293 1H5* G 44 1H5* G 44 -13.111 9.707 -2.077 294 2H5* G 44 2H5* G 44 -14.353 10.972 -1.978 295 H4* G 44 H4* G 44 -13.430 10.487 0.204 296 H3* G 44 H3* G 44 -12.898 13.229 -0.899 297 1H2* G 44 1H2* G 44 -11.675 13.768 1.084 298 2HO* G 44 2HO* G 44 -13.057 12.877 2.628 299 H1* G 44 H1* G 44 -10.379 11.267 1.320 300 H8 G 44 H8 G 44 -10.046 11.908 -2.238 301 H1 G 44 H1 G 44 -6.283 15.792 1.243 302 1H2 G 44 H21 G 44 -8.259 14.790 3.915 303 2H2 G 44 H22 G 44 -6.920 15.764 3.352 304 1H5* C 45 1H5* C 45 -15.027 16.756 1.925 305 2H5* C 45 2H5* C 45 -13.575 16.774 0.905 306 H4* C 45 H4* C 45 -13.755 16.462 3.892 307 H3* C 45 H3* C 45 -12.741 18.664 2.132 308 1H2* C 45 1H2* C 45 -10.939 19.068 3.663 309 2HO* C 45 2HO* C 45 -11.979 18.841 5.636 310 H1* C 45 H1* C 45 -10.253 16.394 4.032 311 1H4 C 45 H41 C 45 -7.818 17.704 -1.948 312 2H4 C 45 H42 C 45 -6.733 18.547 -0.865 313 H5 C 45 H5 C 45 -9.866 16.639 -1.199 314 H6 C 45 H6 C 45 -11.276 16.165 0.735 315 1H5* C 46 1H5* C 46 -13.124 22.665 5.950 316 2H5* C 46 2H5* C 46 -12.510 22.829 4.293 317 H4* C 46 H4* C 46 -11.085 22.389 6.827 318 H3* C 46 H3* C 46 -10.521 23.862 4.278 319 1H2* C 46 1H2* C 46 -8.165 23.614 4.651 320 2HO* C 46 2HO* C 46 -7.376 22.740 6.617 321 H1* C 46 H1* C 46 -8.259 20.924 5.358 322 1H4 C 46 H41 C 46 -9.100 20.858 -1.189 323 2H4 C 46 H42 C 46 -7.368 20.932 -0.953 324 H5 C 46 H5 C 46 -10.687 21.042 0.635 325 H6 C 46 H6 C 46 -10.930 21.340 3.044 326 H3T C 46 H3T C 46 -10.253 24.382 7.032 327 1H ARG 47 3H ARG 47 -1.361 -7.309 3.057 328 2H ARG 47 2H ARG 47 -0.542 -5.881 2.640 329 3H ARG 47 1H ARG 47 -1.824 -5.832 3.753 330 HA ARG 47 HA ARG 47 -3.408 -6.409 2.069 331 1HB ARG 47 2HB ARG 47 -2.548 -4.002 2.367 332 2HB ARG 47 1HB ARG 47 -1.611 -4.279 0.898 333 1HG ARG 47 2HG ARG 47 -4.213 -5.207 0.323 334 2HG ARG 47 1HG ARG 47 -4.432 -3.676 1.171 335 1HD ARG 47 2HD ARG 47 -2.506 -4.023 -1.140 336 2HD ARG 47 1HD ARG 47 -4.169 -3.474 -1.345 337 HE ARG 47 HE ARG 47 -3.549 -1.541 0.166 338 1HH1 ARG 47 1HH1 ARG 47 -1.291 -1.166 1.282 339 2HH1 ARG 47 2HH1 ARG 47 -0.039 -0.885 0.118 340 1HH2 ARG 47 1HH2 ARG 47 -1.900 -2.095 -2.559 341 2HH2 ARG 47 2HH2 ARG 47 -0.389 -1.408 -2.065 No H/Q in entry = 341 Start of MODEL 4 1 1H5* G 16 1H5* G 16 3.040 21.592 -3.881 2 2H5* G 16 2H5* G 16 1.611 22.515 -4.372 3 H4* G 16 H4* G 16 3.139 23.110 -1.856 4 H3* G 16 H3* G 16 0.926 21.099 -2.222 5 1H2* G 16 1H2* G 16 0.073 21.742 -0.075 6 2HO* G 16 2HO* G 16 1.453 22.396 1.384 7 H1* G 16 H1* G 16 0.289 24.474 -0.574 8 H8 G 16 H8 G 16 -0.708 23.055 -3.825 9 H1 G 16 H1 G 16 -5.510 23.033 0.455 10 1H2 G 16 H21 G 16 -3.018 23.782 2.758 11 2H2 G 16 H22 G 16 -4.706 23.417 2.477 12 H5T G 16 H5T G 16 3.591 23.317 -5.257 13 1H5* G 17 1H5* G 17 4.314 17.950 0.754 14 2H5* G 17 2H5* G 17 3.050 18.623 -0.290 15 H4* G 17 H4* G 17 3.539 19.500 2.552 16 H3* G 17 H3* G 17 1.687 17.355 1.542 17 1H2* G 17 1H2* G 17 0.118 18.021 3.256 18 2HO* G 17 2HO* G 17 1.111 18.740 5.026 19 H1* G 17 H1* G 17 0.281 20.705 2.577 20 H8 G 17 H8 G 17 0.712 19.448 -0.752 21 H1 G 17 H1 G 17 -5.196 18.122 1.404 22 1H2 G 17 H21 G 17 -3.895 18.894 4.526 23 2H2 G 17 H22 G 17 -5.282 18.390 3.588 24 1H5* C 18 1H5* C 18 1.890 15.299 6.043 25 2H5* C 18 2H5* C 18 1.217 15.807 4.481 26 H4* C 18 H4* C 18 0.219 16.846 7.125 27 H3* C 18 H3* C 18 -0.606 14.315 5.738 28 1H2* C 18 1H2* C 18 -2.905 14.811 6.246 29 2HO* C 18 2HO* C 18 -2.062 17.135 7.653 30 H1* C 18 H1* C 18 -2.789 17.479 5.468 31 1H4 C 18 H41 C 18 -2.856 14.283 -0.292 32 2H4 C 18 H42 C 18 -4.516 14.220 0.252 33 H5 C 18 H5 C 18 -1.051 15.130 1.082 34 H6 C 18 H6 C 18 -0.467 16.040 3.269 35 1H5* C 19 1H5* C 19 -3.139 14.198 8.693 36 2H5* C 19 2H5* C 19 -2.908 12.715 9.640 37 H4* C 19 H4* C 19 -5.190 12.844 8.999 38 H3* C 19 H3* C 19 -3.649 10.719 7.532 39 1H2* C 19 1H2* C 19 -5.650 10.127 6.363 40 2HO* C 19 2HO* C 19 -7.182 10.171 7.962 41 H1* C 19 H1* C 19 -6.533 12.779 5.944 42 1H4 C 19 H41 C 19 -2.177 11.630 1.124 43 2H4 C 19 H42 C 19 -3.683 10.962 0.536 44 H5 C 19 H5 C 19 -1.905 12.486 3.375 45 H6 C 19 H6 C 19 -3.018 12.863 5.512 46 1H5* A 20 1H5* A 20 -5.835 6.241 8.234 47 2H5* A 20 2H5* A 20 -4.945 7.095 6.957 48 H4* A 20 H4* A 20 -7.940 6.961 7.282 49 H3* A 20 H3* A 20 -6.090 5.429 5.487 50 1H2* A 20 1H2* A 20 -7.674 5.635 3.692 51 2HO* A 20 2HO* A 20 -9.448 6.924 5.513 52 H1* A 20 H1* A 20 -8.175 8.343 4.062 53 H8 A 20 H8 A 20 -4.710 8.597 4.849 54 1H6 A 20 H61 A 20 -2.638 8.066 0.477 55 2H6 A 20 H62 A 20 -3.226 7.484 -1.064 56 H2 A 20 H2 A 20 -7.528 6.343 -0.475 57 1H5* G 21 1H5* G 21 -9.592 3.776 4.698 58 2H5* G 21 2H5* G 21 -9.580 2.003 4.753 59 H4* G 21 H4* G 21 -10.360 2.812 2.606 60 H3* G 21 H3* G 21 -7.760 1.299 2.592 61 1H2* G 21 1H2* G 21 -7.701 1.550 0.201 62 2HO* G 21 2HO* G 21 -9.773 1.272 -0.468 63 H1* G 21 H1* G 21 -8.429 4.252 0.209 64 H8 G 21 H8 G 21 -6.204 3.848 3.141 65 H1 G 21 H1 G 21 -3.019 3.935 -2.444 66 1H2 G 21 H21 G 21 -6.154 3.510 -3.870 67 2H2 G 21 H22 G 21 -4.431 3.686 -4.116 68 1H5* A 22 1H5* A 22 -9.701 -2.189 -1.395 69 2H5* A 22 2H5* A 22 -8.065 -1.972 -0.744 70 H4* A 22 H4* A 22 -9.497 -0.315 -2.808 71 H3* A 22 H3* A 22 -7.103 -2.122 -2.940 72 1H2* A 22 1H2* A 22 -6.054 -0.620 -4.480 73 2HO* A 22 2HO* A 22 -8.562 0.735 -4.588 74 H1* A 22 H1* A 22 -6.800 1.747 -3.168 75 H8 A 22 H8 A 22 -5.903 -0.063 -0.221 76 1H6 A 22 H61 A 22 -1.052 0.104 -0.427 77 2H6 A 22 H62 A 22 0.083 0.473 -1.707 78 H2 A 22 H2 A 22 -2.337 1.331 -5.390 79 1H5* U 23 1H5* U 23 -8.172 -5.825 -6.037 80 2H5* U 23 2H5* U 23 -7.356 -4.964 -4.719 81 H4* U 23 H4* U 23 -7.973 -2.983 -6.558 82 H3* U 23 H3* U 23 -8.222 -5.089 -8.208 83 1H2* U 23 1H2* U 23 -6.069 -6.092 -7.764 84 2HO* U 23 2HO* U 23 -5.444 -5.941 -9.779 85 H1* U 23 H1* U 23 -4.821 -3.295 -7.812 86 H3 U 23 H3 U 23 -1.060 -5.955 -7.531 87 H5 U 23 H5 U 23 -2.909 -6.099 -3.756 88 H6 U 23 H6 U 23 -4.845 -5.061 -4.748 89 1H5* U 25 1H5* U 25 -11.091 -0.961 -7.224 90 2H5* U 25 2H5* U 25 -11.374 -1.519 -8.885 91 H4* U 25 H4* U 25 -10.083 0.185 -9.811 92 H3* U 25 H3* U 25 -8.300 0.082 -7.749 93 1H2* U 25 1H2* U 25 -9.686 1.319 -6.188 94 2HO* U 25 2HO* U 25 -8.871 3.436 -6.178 95 H1* U 25 H1* U 25 -10.435 3.054 -8.605 96 H3 U 25 H3 U 25 -12.953 5.907 -6.256 97 H5 U 25 H5 U 25 -13.709 2.235 -4.351 98 H6 U 25 H6 U 25 -12.124 1.214 -5.851 99 1H5* G 26 1H5* G 26 -6.160 -2.090 -10.767 100 2H5* G 26 2H5* G 26 -5.549 -1.418 -9.245 101 H4* G 26 H4* G 26 -4.712 -0.526 -11.998 102 H3* G 26 H3* G 26 -3.493 -2.617 -10.240 103 1H2* G 26 1H2* G 26 -1.297 -1.787 -10.749 104 2HO* G 26 2HO* G 26 -1.010 -0.975 -12.682 105 H1* G 26 H1* G 26 -1.889 0.881 -10.361 106 H8 G 26 H8 G 26 -4.098 -0.633 -7.878 107 H1 G 26 H1 G 26 2.070 -0.926 -6.113 108 1H2 G 26 H21 G 26 2.739 -0.111 -9.418 109 2H2 G 26 H22 G 26 3.374 -0.481 -7.829 110 1H5* A 27 1H5* A 27 -0.644 -5.781 -12.199 111 2H5* A 27 2H5* A 27 -0.859 -5.170 -10.547 112 H4* A 27 H4* A 27 1.208 -4.325 -12.569 113 H3* A 27 H3* A 27 1.379 -6.026 -10.114 114 1H2* A 27 1H2* A 27 3.498 -5.029 -9.556 115 2HO* A 27 2HO* A 27 4.314 -4.863 -11.711 116 H1* A 27 H1* A 27 2.670 -2.416 -9.912 117 H8 A 27 H8 A 27 -0.510 -3.710 -8.790 118 1H6 A 27 H61 A 27 0.244 -4.120 -4.008 119 2H6 A 27 H62 A 27 1.675 -4.035 -3.007 120 H2 A 27 H2 A 27 5.152 -3.324 -5.756 121 1H5* G 28 1H5* G 28 5.960 -8.944 -11.274 122 2H5* G 28 2H5* G 28 4.922 -8.825 -9.841 123 H4* G 28 H4* G 28 7.270 -7.155 -10.646 124 H3* G 28 H3* G 28 6.576 -8.771 -8.217 125 1H2* G 28 1H2* G 28 7.768 -7.198 -6.842 126 2HO* G 28 2HO* G 28 8.620 -6.082 -9.327 127 H1* G 28 H1* G 28 6.642 -4.932 -7.981 128 H8 G 28 H8 G 28 3.614 -6.663 -8.269 129 H1 G 28 H1 G 28 5.248 -6.349 -2.061 130 1H2 G 28 H21 G 28 8.421 -5.606 -3.258 131 2H2 G 28 H22 G 28 7.390 -5.864 -1.868 132 1H5* C 29 1H5* C 29 10.177 -7.951 -7.058 133 2H5* C 29 2H5* C 29 11.155 -9.428 -7.168 134 H4* C 29 H4* C 29 11.547 -8.528 -5.036 135 H3* C 29 H3* C 29 9.753 -10.932 -4.941 136 1H2* C 29 1H2* C 29 9.540 -10.686 -2.576 137 2HO* C 29 2HO* C 29 11.665 -8.791 -2.798 138 H1* C 29 H1* C 29 9.326 -7.875 -2.569 139 1H4 C 29 H41 C 29 3.226 -9.916 -3.976 140 2H4 C 29 H42 C 29 3.326 -9.951 -2.230 141 H5 C 29 H5 C 29 5.146 -9.499 -5.396 142 H6 C 29 H6 C 29 7.529 -8.979 -5.424 143 1H5* C 30 1H5* C 30 11.906 -11.913 -2.050 144 2H5* C 30 2H5* C 30 12.891 -13.371 -2.278 145 H4* C 30 H4* C 30 11.626 -13.531 -0.245 146 H3* C 30 H3* C 30 11.747 -15.611 -1.970 147 1H2* C 30 1H2* C 30 9.656 -15.173 -3.100 148 2HO* C 30 2HO* C 30 8.913 -16.642 -0.769 149 H1* C 30 H1* C 30 8.452 -14.491 -0.364 150 1H4 C 30 H41 C 30 4.575 -11.931 -5.107 151 2H4 C 30 H42 C 30 3.526 -12.684 -3.927 152 H5 C 30 H5 C 30 6.994 -11.973 -4.936 153 H6 C 30 H6 C 30 8.886 -12.754 -3.606 154 1H5* U 31 1H5* U 31 11.471 -17.945 -1.860 155 2H5* U 31 2H5* U 31 12.144 -19.038 -0.635 156 H4* U 31 H4* U 31 12.732 -19.739 -2.876 157 H3* U 31 H3* U 31 14.542 -19.720 -0.840 158 1H2* U 31 1H2* U 31 15.604 -17.637 -1.433 159 2HO* U 31 2HO* U 31 17.151 -19.433 -1.642 160 H1* U 31 H1* U 31 15.331 -18.499 -4.364 161 H3 U 31 H3 U 31 17.279 -14.800 -5.941 162 H5 U 31 H5 U 31 15.078 -13.350 -2.665 163 H6 U 31 H6 U 31 14.416 -15.620 -2.200 164 1H5* G 32 1H5* G 32 13.965 -20.948 0.436 165 2H5* G 32 2H5* G 32 14.894 -22.156 1.338 166 H4* G 32 H4* G 32 12.672 -23.341 -0.103 167 H3* G 32 H3* G 32 11.747 -20.946 0.644 168 1H2* G 32 1H2* G 32 12.538 -21.065 2.943 169 2HO* G 32 2HO* G 32 9.874 -21.659 2.561 170 H1* G 32 H1* G 32 11.438 -23.928 3.015 171 H8 G 32 H8 G 32 14.257 -21.578 4.239 172 H1 G 32 H1 G 32 12.851 -26.557 8.062 173 1H2 G 32 H21 G 32 10.636 -27.458 5.544 174 2H2 G 32 H22 G 32 11.318 -27.826 7.113 175 1H5* G 33 1H5* G 33 7.320 -20.692 -0.454 176 2H5* G 33 2H5* G 33 8.231 -21.174 0.991 177 H4* G 33 H4* G 33 5.764 -22.507 -0.119 178 H3* G 33 H3* G 33 5.617 -20.262 1.347 179 1H2* G 33 1H2* G 33 6.904 -21.030 3.239 180 2HO* G 33 2HO* G 33 4.965 -20.501 4.197 181 H1* G 33 H1* G 33 5.473 -23.730 3.051 182 H8 G 33 H8 G 33 9.110 -23.698 2.514 183 H1 G 33 H1 G 33 7.561 -24.496 8.704 184 1H2 G 33 H21 G 33 4.376 -23.544 7.703 185 2H2 G 33 H22 G 33 5.427 -24.043 9.009 186 1H5* G 34 1H5* G 34 2.413 -20.735 2.913 187 2H5* G 34 2H5* G 34 1.047 -19.683 2.493 188 H4* G 34 H4* G 34 2.342 -18.899 4.434 189 H3* G 34 H3* G 34 1.242 -17.255 2.616 190 1H2* G 34 1H2* G 34 3.174 -17.077 1.172 191 2HO* G 34 2HO* G 34 4.182 -15.075 1.698 192 H1* G 34 H1* G 34 4.913 -16.829 3.683 193 H8 G 34 H8 G 34 4.839 -16.893 0.014 194 H1 G 34 H1 G 34 10.329 -19.260 2.385 195 1H2 G 34 H21 G 34 8.635 -19.306 5.414 196 2H2 G 34 H22 G 34 10.119 -19.632 4.547 197 1H5* A 35 1H5* A 35 -1.919 -15.201 4.355 198 2H5* A 35 2H5* A 35 -1.794 -14.722 2.651 199 H4* A 35 H4* A 35 -0.349 -13.215 4.796 200 H3* A 35 H3* A 35 -2.982 -13.306 5.177 201 1H2* A 35 1H2* A 35 -3.648 -12.757 2.915 202 2HO* A 35 2HO* A 35 -3.263 -10.227 4.180 203 H1* A 35 H1* A 35 -1.524 -10.558 2.844 204 H8 A 35 H8 A 35 -1.406 -13.533 0.547 205 1H6 A 35 H61 A 35 -3.058 -11.396 -3.505 206 2H6 A 35 H62 A 35 -3.782 -9.836 -3.826 207 H2 A 35 H2 A 35 -3.995 -7.660 0.097 208 1H5* G 36 1H5* G 36 0.760 -10.261 6.666 209 2H5* G 36 2H5* G 36 0.616 -11.153 5.139 210 H4* G 36 H4* G 36 2.619 -11.726 7.322 211 H3* G 36 H3* G 36 2.895 -10.019 4.874 212 1H2* G 36 1H2* G 36 5.095 -10.918 4.502 213 2HO* G 36 2HO* G 36 6.141 -12.167 6.021 214 H1* G 36 H1* G 36 4.372 -13.571 4.855 215 H8 G 36 H8 G 36 1.379 -13.210 3.300 216 H1 G 36 H1 G 36 5.857 -11.150 -0.823 217 1H2 G 36 H21 G 36 7.909 -10.975 1.969 218 2H2 G 36 H22 G 36 7.739 -10.743 0.243 219 1H5* C 37 1H5* C 37 6.590 -9.610 5.553 220 2H5* C 37 2H5* C 37 6.726 -8.073 6.429 221 H4* C 37 H4* C 37 8.417 -8.070 4.801 222 H3* C 37 H3* C 37 6.131 -6.264 4.091 223 1H2* C 37 1H2* C 37 7.215 -5.704 2.025 224 2HO* C 37 2HO* C 37 9.347 -5.525 2.615 225 H1* C 37 H1* C 37 7.924 -8.311 1.347 226 1H4 C 37 H41 C 37 1.476 -8.184 0.022 227 2H4 C 37 H42 C 37 2.170 -7.190 -1.239 228 H5 C 37 H5 C 37 2.761 -9.017 1.900 229 H6 C 37 H6 C 37 4.968 -9.082 2.933 230 1H5* U 38 1H5* U 38 8.016 -1.554 3.382 231 2H5* U 38 2H5* U 38 6.610 -2.435 2.751 232 H4* U 38 H4* U 38 9.328 -2.132 1.487 233 H3* U 38 H3* U 38 6.643 -0.971 0.817 234 1H2* U 38 1H2* U 38 7.138 -1.219 -1.523 235 2HO* U 38 2HO* U 38 9.147 -1.213 -2.200 236 H1* U 38 H1* U 38 8.060 -3.824 -1.337 237 H3 U 38 H3 U 38 3.774 -3.675 -3.076 238 H5 U 38 H5 U 38 3.401 -4.345 1.061 239 H6 U 38 H6 U 38 5.742 -3.828 1.280 240 1H5* C 39 1H5* C 39 9.401 0.828 -1.738 241 2H5* C 39 2H5* C 39 9.030 2.545 -1.989 242 H4* C 39 H4* C 39 9.091 1.207 -4.067 243 H3* C 39 H3* C 39 6.567 2.678 -3.351 244 1H2* C 39 1H2* C 39 5.580 1.867 -5.370 245 2HO* C 39 2HO* C 39 8.105 0.779 -6.112 246 H1* C 39 H1* C 39 6.639 -0.744 -5.181 247 1H4 C 39 H41 C 39 1.266 -0.859 -1.377 248 2H4 C 39 H42 C 39 0.687 -1.198 -2.990 249 H5 C 39 H5 C 39 3.536 -0.173 -0.912 250 H6 C 39 H6 C 39 5.734 0.244 -1.884 251 1H5* U 40 1H5* U 40 5.660 6.513 -6.932 252 2H5* U 40 2H5* U 40 4.978 5.708 -5.505 253 H4* U 40 H4* U 40 5.207 4.639 -8.311 254 H3* U 40 H3* U 40 2.850 5.510 -6.668 255 1H2* U 40 1H2* U 40 1.558 3.712 -7.631 256 2HO* U 40 2HO* U 40 2.509 2.358 -9.249 257 H1* U 40 H1* U 40 3.468 1.763 -7.198 258 H3 U 40 H3 U 40 0.041 1.699 -4.027 259 H5 U 40 H5 U 40 3.383 3.563 -2.298 260 H6 U 40 H6 U 40 4.381 3.643 -4.487 261 1H5* C 41 1H5* C 41 1.095 4.983 -10.181 262 2H5* C 41 2H5* C 41 0.004 6.309 -10.629 263 H4* C 41 H4* C 41 -1.165 4.181 -10.488 264 H3* C 41 H3* C 41 -1.984 6.332 -8.559 265 1H2* C 41 1H2* C 41 -3.613 4.840 -7.623 266 2HO* C 41 2HO* C 41 -2.944 3.022 -9.720 267 H1* C 41 H1* C 41 -1.941 2.598 -7.543 268 1H4 C 41 H41 C 41 0.085 5.879 -2.247 269 2H4 C 41 H42 C 41 -1.504 5.308 -1.784 270 H5 C 41 H5 C 41 0.927 5.733 -4.513 271 H6 C 41 H6 C 41 0.439 4.965 -6.774 272 1H5* U 42 1H5* U 42 -5.610 4.695 -9.715 273 2H5* U 42 2H5* U 42 -6.666 6.024 -10.228 274 H4* U 42 H4* U 42 -7.707 4.634 -8.520 275 H3* U 42 H3* U 42 -7.175 7.508 -7.835 276 1H2* U 42 1H2* U 42 -8.086 7.150 -5.661 277 2HO* U 42 2HO* U 42 -9.198 4.843 -6.867 278 H1* U 42 H1* U 42 -7.002 4.551 -5.293 279 H3 U 42 H3 U 42 -5.216 7.374 -2.145 280 H5 U 42 H5 U 42 -2.803 7.769 -5.564 281 H6 U 42 H6 U 42 -4.453 6.513 -6.784 282 1H5* G 43 1H5* G 43 -11.719 9.482 -6.391 283 2H5* G 43 2H5* G 43 -10.026 9.606 -5.871 284 H4* G 43 H4* G 43 -12.168 7.835 -4.703 285 H3* G 43 H3* G 43 -10.966 10.405 -3.734 286 1H2* G 43 1H2* G 43 -10.979 9.554 -1.483 287 2HO* G 43 2HO* G 43 -12.711 8.342 -1.125 288 H1* G 43 H1* G 43 -9.870 7.095 -2.112 289 H8 G 43 H8 G 43 -7.999 8.874 -4.569 290 H1 G 43 H1 G 43 -6.311 10.821 1.320 291 1H2 G 43 H21 G 43 -9.262 9.302 2.331 292 2H2 G 43 H22 G 43 -7.832 10.200 2.787 293 1H5* G 44 1H5* G 44 -13.766 9.913 -0.980 294 2H5* G 44 2H5* G 44 -14.829 11.327 -0.846 295 H4* G 44 H4* G 44 -13.897 10.829 1.298 296 H3* G 44 H3* G 44 -12.898 13.372 0.051 297 1H2* G 44 1H2* G 44 -11.517 13.742 1.975 298 2HO* G 44 2HO* G 44 -12.982 13.114 3.591 299 H1* G 44 H1* G 44 -10.620 11.094 2.201 300 H8 G 44 H8 G 44 -10.641 11.654 -1.428 301 H1 G 44 H1 G 44 -5.791 14.701 1.491 302 1H2 G 44 H21 G 44 -7.527 14.010 4.414 303 2H2 G 44 H22 G 44 -6.121 14.737 3.668 304 1H5* C 45 1H5* C 45 -13.874 17.301 2.979 305 2H5* C 45 2H5* C 45 -12.636 16.919 1.766 306 H4* C 45 H4* C 45 -12.439 16.597 4.756 307 H3* C 45 H3* C 45 -11.253 18.611 2.878 308 1H2* C 45 1H2* C 45 -9.202 18.563 4.133 309 2HO* C 45 2HO* C 45 -9.463 18.278 6.222 310 H1* C 45 H1* C 45 -9.027 15.802 4.278 311 1H4 C 45 H41 C 45 -7.535 16.971 -2.031 312 2H4 C 45 H42 C 45 -6.110 17.493 -1.162 313 H5 C 45 H5 C 45 -9.584 16.311 -0.923 314 H6 C 45 H6 C 45 -10.676 16.008 1.237 315 1H5* C 46 1H5* C 46 -10.455 20.044 6.498 316 2H5* C 46 2H5* C 46 -10.787 21.765 6.775 317 H4* C 46 H4* C 46 -8.490 21.295 7.257 318 H3* C 46 H3* C 46 -8.938 23.006 4.830 319 1H2* C 46 1H2* C 46 -6.563 23.127 4.527 320 2HO* C 46 2HO* C 46 -5.567 23.328 6.412 321 H1* C 46 H1* C 46 -6.069 20.412 5.089 322 1H4 C 46 H41 C 46 -8.112 20.464 -1.181 323 2H4 C 46 H42 C 46 -6.408 20.854 -1.262 324 H5 C 46 H5 C 46 -9.327 20.291 0.913 325 H6 C 46 H6 C 46 -9.146 20.458 3.342 326 H3T C 46 H3T C 46 -8.082 24.507 6.308 327 1H ARG 47 3H ARG 47 0.631 -5.628 2.968 328 2H ARG 47 2H ARG 47 1.258 -5.659 1.390 329 3H ARG 47 1H ARG 47 1.063 -4.178 2.199 330 HA ARG 47 HA ARG 47 -1.318 -4.399 2.170 331 1HB ARG 47 2HB ARG 47 0.038 -3.525 0.149 332 2HB ARG 47 1HB ARG 47 -0.339 -5.072 -0.609 333 1HG ARG 47 2HG ARG 47 -2.722 -4.657 -0.409 334 2HG ARG 47 1HG ARG 47 -2.431 -3.191 0.531 335 1HD ARG 47 2HD ARG 47 -1.862 -1.962 -1.310 336 2HD ARG 47 1HD ARG 47 -1.074 -3.328 -2.103 337 HE ARG 47 HE ARG 47 -3.953 -3.664 -1.988 338 1HH1 ARG 47 1HH2 ARG 47 -1.358 -3.584 -4.046 339 2HH1 ARG 47 2HH2 ARG 47 -2.181 -2.834 -5.369 340 1HH2 ARG 47 1HH1 ARG 47 -5.012 -2.058 -3.514 341 2HH2 ARG 47 2HH1 ARG 47 -4.247 -1.948 -5.064 No H/Q in entry = 341 Start of MODEL 5 1 1H5* G 16 1H5* G 16 2.213 24.180 -4.242 2 2H5* G 16 2H5* G 16 0.560 23.545 -4.233 3 H4* G 16 H4* G 16 2.066 24.813 -1.957 4 H3* G 16 H3* G 16 1.230 21.983 -2.505 5 1H2* G 16 1H2* G 16 0.737 21.688 -0.177 6 2HO* G 16 2HO* G 16 2.345 22.709 0.900 7 H1* G 16 H1* G 16 -0.585 24.124 0.162 8 H8 G 16 H8 G 16 -1.239 22.543 -3.229 9 H1 G 16 H1 G 16 -5.155 20.561 1.471 10 1H2 G 16 H21 G 16 -3.009 22.307 3.568 11 2H2 G 16 H22 G 16 -4.443 21.318 3.414 12 H5T G 16 H5T G 16 1.418 26.240 -4.021 13 1H5* G 17 1H5* G 17 4.475 19.634 1.305 14 2H5* G 17 2H5* G 17 3.064 19.096 0.374 15 H4* G 17 H4* G 17 3.162 20.615 2.960 16 H3* G 17 H3* G 17 2.075 17.936 2.169 17 1H2* G 17 1H2* G 17 0.237 18.225 3.681 18 2HO* G 17 2HO* G 17 1.511 19.202 5.375 19 H1* G 17 H1* G 17 -0.313 20.873 2.993 20 H8 G 17 H8 G 17 0.621 19.440 -0.247 21 H1 G 17 H1 G 17 -5.183 17.476 1.698 22 1H2 G 17 H21 G 17 -4.226 18.729 4.790 23 2H2 G 17 H22 G 17 -5.457 17.932 3.835 24 1H5* C 18 1H5* C 18 1.780 14.736 5.822 25 2H5* C 18 2H5* C 18 0.981 14.889 4.246 26 H4* C 18 H4* C 18 -0.030 15.774 6.938 27 H3* C 18 H3* C 18 -0.891 13.629 5.024 28 1H2* C 18 1H2* C 18 -3.186 14.000 5.673 29 2HO* C 18 2HO* C 18 -3.712 14.994 7.476 30 H1* C 18 H1* C 18 -3.057 16.711 5.242 31 1H4 C 18 H41 C 18 -2.499 14.286 -0.867 32 2H4 C 18 H42 C 18 -4.161 13.945 -0.441 33 H5 C 18 H5 C 18 -0.886 15.165 0.717 34 H6 C 18 H6 C 18 -0.542 15.869 3.027 35 1H5* C 19 1H5* C 19 -2.649 11.230 9.428 36 2H5* C 19 2H5* C 19 -2.331 11.431 7.694 37 H4* C 19 H4* C 19 -4.878 12.076 9.173 38 H3* C 19 H3* C 19 -4.149 9.811 7.340 39 1H2* C 19 1H2* C 19 -6.357 9.901 6.398 40 2HO* C 19 2HO* C 19 -8.017 10.954 7.361 41 H1* C 19 H1* C 19 -6.440 12.678 6.150 42 1H4 C 19 H41 C 19 -2.594 10.843 1.126 43 2H4 C 19 H42 C 19 -4.227 10.575 0.556 44 H5 C 19 H5 C 19 -2.080 11.448 3.418 45 H6 C 19 H6 C 19 -3.028 11.923 5.615 46 1H5* A 20 1H5* A 20 -7.850 8.547 8.685 47 2H5* A 20 2H5* A 20 -7.761 6.813 9.055 48 H4* A 20 H4* A 20 -9.437 7.299 7.357 49 H3* A 20 H3* A 20 -7.111 5.579 6.550 50 1H2* A 20 1H2* A 20 -8.003 5.433 4.343 51 2HO* A 20 2HO* A 20 -10.123 5.090 4.484 52 H1* A 20 H1* A 20 -8.913 8.113 4.197 53 H8 A 20 H8 A 20 -5.487 8.260 5.596 54 1H6 A 20 H61 A 20 -2.950 8.173 1.442 55 2H6 A 20 H62 A 20 -3.374 7.792 -0.212 56 H2 A 20 H2 A 20 -7.745 6.764 -0.233 57 1H5* G 21 1H5* G 21 -7.416 1.243 5.594 58 2H5* G 21 2H5* G 21 -6.104 2.131 4.797 59 H4* G 21 H4* G 21 -8.887 1.595 3.882 60 H3* G 21 H3* G 21 -6.157 1.361 2.659 61 1H2* G 21 1H2* G 21 -7.149 1.683 0.472 62 2HO* G 21 2HO* G 21 -9.176 0.968 0.361 63 H1* G 21 H1* G 21 -8.373 4.009 1.212 64 H8 G 21 H8 G 21 -5.722 4.272 3.619 65 H1 G 21 H1 G 21 -3.397 4.737 -2.356 66 1H2 G 21 H21 G 21 -6.463 3.417 -3.306 67 2H2 G 21 H22 G 21 -4.891 4.002 -3.801 68 1H5* A 22 1H5* A 22 -8.227 -2.637 -0.046 69 2H5* A 22 2H5* A 22 -7.003 -1.483 0.519 70 H4* A 22 H4* A 22 -8.875 -0.954 -1.777 71 H3* A 22 H3* A 22 -6.197 -2.308 -1.829 72 1H2* A 22 1H2* A 22 -5.562 -1.053 -3.763 73 2HO* A 22 2HO* A 22 -7.644 -1.136 -4.803 74 H1* A 22 H1* A 22 -6.463 1.399 -2.814 75 H8 A 22 H8 A 22 -5.327 0.237 0.366 76 1H6 A 22 H61 A 22 -0.514 0.729 -0.076 77 2H6 A 22 H62 A 22 0.552 0.935 -1.448 78 H2 A 22 H2 A 22 -2.039 0.950 -5.117 79 1H5* U 23 1H5* U 23 -8.998 -5.536 -5.438 80 2H5* U 23 2H5* U 23 -7.890 -5.034 -4.147 81 H4* U 23 H4* U 23 -8.416 -2.893 -6.033 82 H3* U 23 H3* U 23 -8.398 -5.132 -7.521 83 1H2* U 23 1H2* U 23 -6.315 -6.039 -6.707 84 2HO* U 23 2HO* U 23 -6.204 -5.427 -9.062 85 H1* U 23 H1* U 23 -5.106 -3.227 -6.794 86 H3 U 23 H3 U 23 -1.377 -5.687 -5.710 87 H5 U 23 H5 U 23 -3.889 -5.868 -2.345 88 H6 U 23 H6 U 23 -5.624 -4.864 -3.677 89 1H5* U 25 1H5* U 25 -11.125 -0.555 -7.325 90 2H5* U 25 2H5* U 25 -10.964 -0.971 -9.043 91 H4* U 25 H4* U 25 -8.804 0.160 -9.115 92 H3* U 25 H3* U 25 -8.565 0.008 -6.401 93 1H2* U 25 1H2* U 25 -10.270 1.655 -5.920 94 2HO* U 25 2HO* U 25 -7.865 3.106 -6.423 95 H1* U 25 H1* U 25 -9.151 3.169 -8.344 96 H3 U 25 H3 U 25 -12.275 6.332 -8.855 97 H5 U 25 H5 U 25 -13.898 3.902 -5.833 98 H6 U 25 H6 U 25 -12.032 2.410 -6.130 99 1H5* G 26 1H5* G 26 -6.423 -2.177 -10.155 100 2H5* G 26 2H5* G 26 -5.475 -2.243 -8.658 101 H4* G 26 H4* G 26 -4.730 -1.181 -11.348 102 H3* G 26 H3* G 26 -3.542 -3.208 -9.485 103 1H2* G 26 1H2* G 26 -1.342 -2.591 -10.236 104 2HO* G 26 2HO* G 26 -1.007 -1.295 -12.007 105 H1* G 26 H1* G 26 -1.726 0.133 -10.011 106 H8 G 26 H8 G 26 -3.804 -1.399 -7.313 107 H1 G 26 H1 G 26 2.458 -1.133 -5.895 108 1H2 G 26 H21 G 26 2.867 -0.376 -9.256 109 2H2 G 26 H22 G 26 3.622 -0.648 -7.701 110 1H5* A 27 1H5* A 27 -0.499 -6.261 -12.350 111 2H5* A 27 2H5* A 27 -0.714 -5.915 -10.622 112 H4* A 27 H4* A 27 1.018 -4.447 -12.602 113 H3* A 27 H3* A 27 1.671 -6.298 -10.335 114 1H2* A 27 1H2* A 27 3.569 -4.932 -9.775 115 2HO* A 27 2HO* A 27 4.506 -3.682 -11.222 116 H1* A 27 H1* A 27 2.223 -2.512 -9.906 117 H8 A 27 H8 A 27 -0.524 -4.447 -8.599 118 1H6 A 27 H61 A 27 0.776 -4.921 -3.934 119 2H6 A 27 H62 A 27 2.279 -4.660 -3.078 120 H2 A 27 H2 A 27 5.291 -3.272 -6.107 121 1H5* G 28 1H5* G 28 5.239 -5.550 -11.969 122 2H5* G 28 2H5* G 28 6.199 -7.018 -12.232 123 H4* G 28 H4* G 28 7.371 -5.392 -10.847 124 H3* G 28 H3* G 28 6.703 -8.052 -9.633 125 1H2* G 28 1H2* G 28 7.679 -7.357 -7.563 126 2HO* G 28 2HO* G 28 9.534 -6.340 -8.361 127 H1* G 28 H1* G 28 6.642 -4.744 -7.586 128 H8 G 28 H8 G 28 3.845 -6.819 -8.774 129 H1 G 28 H1 G 28 4.818 -7.384 -2.446 130 1H2 G 28 H21 G 28 7.841 -5.807 -3.087 131 2H2 G 28 H22 G 28 6.771 -6.524 -1.903 132 1H5* C 29 1H5* C 29 11.409 -9.875 -8.097 133 2H5* C 29 2H5* C 29 9.765 -10.443 -7.739 134 H4* C 29 H4* C 29 11.487 -8.508 -6.236 135 H3* C 29 H3* C 29 10.153 -11.100 -5.548 136 1H2* C 29 1H2* C 29 9.742 -10.321 -3.322 137 2HO* C 29 2HO* C 29 11.396 -8.090 -3.995 138 H1* C 29 H1* C 29 8.920 -7.740 -4.042 139 1H4 C 29 H41 C 29 3.599 -11.407 -5.299 140 2H4 C 29 H42 C 29 3.604 -11.247 -3.558 141 H5 C 29 H5 C 29 5.429 -10.648 -6.698 142 H6 C 29 H6 C 29 7.620 -9.576 -6.706 143 1H5* C 30 1H5* C 30 13.361 -12.591 -1.570 144 2H5* C 30 2H5* C 30 11.913 -13.515 -2.013 145 H4* C 30 H4* C 30 12.212 -11.280 -0.037 146 H3* C 30 H3* C 30 12.295 -13.899 0.530 147 1H2* C 30 1H2* C 30 10.168 -14.472 -0.480 148 2HO* C 30 2HO* C 30 8.688 -14.673 1.265 149 H1* C 30 H1* C 30 9.001 -11.954 0.814 150 1H4 C 30 H41 C 30 4.912 -13.535 -4.133 151 2H4 C 30 H42 C 30 4.016 -13.849 -2.664 152 H5 C 30 H5 C 30 7.252 -12.899 -4.140 153 H6 C 30 H6 C 30 9.197 -12.439 -2.740 154 1H5* U 31 1H5* U 31 14.178 -15.346 4.433 155 2H5* U 31 2H5* U 31 14.548 -14.838 2.774 156 H4* U 31 H4* U 31 12.218 -16.553 3.621 157 H3* U 31 H3* U 31 14.744 -17.562 3.476 158 1H2* U 31 1H2* U 31 15.133 -16.969 1.162 159 2HO* U 31 2HO* U 31 14.986 -18.863 0.045 160 H1* U 31 H1* U 31 12.223 -17.793 0.643 161 H3 U 31 H3 U 31 12.025 -16.625 -3.648 162 H5 U 31 H5 U 31 15.221 -14.289 -2.230 163 H6 U 31 H6 U 31 14.841 -15.227 -0.043 164 1H5* G 32 1H5* G 32 13.609 -22.508 5.080 165 2H5* G 32 2H5* G 32 14.700 -21.135 4.812 166 H4* G 32 H4* G 32 14.304 -21.113 2.509 167 H3* G 32 H3* G 32 11.728 -21.698 2.731 168 1H2* G 32 1H2* G 32 12.019 -23.945 3.617 169 2HO* G 32 2HO* G 32 11.791 -25.356 1.669 170 H1* G 32 H1* G 32 14.102 -24.455 1.435 171 H8 G 32 H8 G 32 15.092 -24.605 5.021 172 H1 G 32 H1 G 32 13.425 -30.325 2.596 173 1H2 G 32 H21 G 32 12.226 -28.483 -0.091 174 2H2 G 32 H22 G 32 12.464 -30.059 0.632 175 1H5* G 33 1H5* G 33 9.207 -21.198 1.341 176 2H5* G 33 2H5* G 33 9.902 -22.819 1.146 177 H4* G 33 H4* G 33 7.970 -21.536 -0.775 178 H3* G 33 H3* G 33 7.085 -22.304 1.645 179 1H2* G 33 1H2* G 33 7.927 -24.564 1.589 180 2HO* G 33 2HO* G 33 6.120 -25.890 0.747 181 H1* G 33 H1* G 33 7.047 -24.765 -1.336 182 H8 G 33 H8 G 33 10.651 -25.069 -0.525 183 H1 G 33 H1 G 33 7.627 -30.744 -0.657 184 1H2 G 33 H21 G 33 4.723 -28.843 -0.692 185 2H2 G 33 H22 G 33 5.446 -30.435 -0.695 186 1H5* G 34 1H5* G 34 5.522 -21.453 2.684 187 2H5* G 34 2H5* G 34 3.811 -21.794 3.003 188 H4* G 34 H4* G 34 4.494 -19.982 4.379 189 H3* G 34 H3* G 34 2.234 -19.740 2.934 190 1H2* G 34 1H2* G 34 3.214 -18.559 1.059 191 2HO* G 34 2HO* G 34 2.874 -16.331 2.760 192 H1* G 34 H1* G 34 4.822 -16.912 3.083 193 H8 G 34 H8 G 34 3.894 -16.651 -0.226 194 H1 G 34 H1 G 34 10.318 -16.775 0.019 195 1H2 G 34 H21 G 34 9.857 -18.017 3.227 196 2H2 G 34 H22 G 34 10.983 -17.532 1.981 197 1H5* A 35 1H5* A 35 2.075 -15.697 4.391 198 2H5* A 35 2H5* A 35 0.727 -15.518 5.530 199 H4* A 35 H4* A 35 0.829 -13.763 3.802 200 H3* A 35 H3* A 35 -1.459 -14.734 4.800 201 1H2* A 35 1H2* A 35 -1.778 -16.483 3.151 202 2HO* A 35 2HO* A 35 -2.978 -14.095 2.170 203 H1* A 35 H1* A 35 -0.955 -14.470 0.993 204 H8 A 35 H8 A 35 0.204 -18.016 2.026 205 1H6 A 35 H61 A 35 -0.599 -20.177 -2.256 206 2H6 A 35 H62 A 35 -1.284 -19.626 -3.767 207 H2 A 35 H2 A 35 -2.413 -15.315 -3.191 208 1H5* G 36 1H5* G 36 0.664 -13.299 6.166 209 2H5* G 36 2H5* G 36 0.470 -11.699 6.906 210 H4* G 36 H4* G 36 2.799 -12.281 6.784 211 H3* G 36 H3* G 36 1.943 -9.993 5.036 212 1H2* G 36 1H2* G 36 4.202 -9.774 4.266 213 2HO* G 36 2HO* G 36 5.358 -10.044 6.152 214 H1* G 36 H1* G 36 4.678 -12.530 3.972 215 H8 G 36 H8 G 36 1.247 -12.134 2.722 216 H1 G 36 H1 G 36 5.618 -9.822 -1.383 217 1H2 G 36 H21 G 36 7.827 -10.137 1.274 218 2H2 G 36 H22 G 36 7.582 -9.683 -0.398 219 1H5* C 37 1H5* C 37 4.879 -5.953 6.363 220 2H5* C 37 2H5* C 37 3.940 -6.410 4.927 221 H4* C 37 H4* C 37 6.838 -6.982 5.514 222 H3* C 37 H3* C 37 5.490 -5.147 3.562 223 1H2* C 37 1H2* C 37 7.178 -5.671 1.927 224 2HO* C 37 2HO* C 37 8.767 -5.953 3.892 225 H1* C 37 H1* C 37 7.066 -8.413 2.287 226 1H4 C 37 H41 C 37 1.421 -7.238 -0.886 227 2H4 C 37 H42 C 37 2.636 -6.921 -2.102 228 H5 C 37 H5 C 37 1.960 -7.654 1.441 229 H6 C 37 H6 C 37 3.771 -7.847 3.063 230 1H5* U 38 1H5* U 38 9.278 -4.406 2.714 231 2H5* U 38 2H5* U 38 9.614 -2.678 2.921 232 H4* U 38 H4* U 38 10.291 -3.430 0.729 233 H3* U 38 H3* U 38 8.003 -1.478 0.792 234 1H2* U 38 1H2* U 38 7.970 -1.527 -1.603 235 2HO* U 38 2HO* U 38 10.113 -1.472 -2.144 236 H1* U 38 H1* U 38 8.364 -4.318 -1.822 237 H3 U 38 H3 U 38 4.163 -3.251 -3.339 238 H5 U 38 H5 U 38 3.791 -3.803 0.812 239 H6 U 38 H6 U 38 6.195 -3.873 0.945 240 1H5* C 39 1H5* C 39 9.400 2.535 -2.122 241 2H5* C 39 2H5* C 39 7.912 1.690 -1.650 242 H4* C 39 H4* C 39 9.642 1.153 -4.060 243 H3* C 39 H3* C 39 6.982 2.509 -3.772 244 1H2* C 39 1H2* C 39 6.239 1.462 -5.803 245 2HO* C 39 2HO* C 39 8.242 1.639 -6.950 246 H1* C 39 H1* C 39 7.131 -1.079 -5.155 247 1H4 C 39 H41 C 39 1.888 -0.352 -1.228 248 2H4 C 39 H42 C 39 1.202 -0.650 -2.808 249 H5 C 39 H5 C 39 4.257 0.014 -0.869 250 H6 C 39 H6 C 39 6.443 0.131 -1.947 251 1H5* U 40 1H5* U 40 5.980 5.680 -7.716 252 2H5* U 40 2H5* U 40 5.306 5.294 -6.120 253 H4* U 40 H4* U 40 5.109 3.746 -8.684 254 H3* U 40 H3* U 40 3.086 5.056 -6.899 255 1H2* U 40 1H2* U 40 1.534 3.282 -7.385 256 2HO* U 40 2HO* U 40 2.097 1.644 -8.916 257 H1* U 40 H1* U 40 3.341 1.222 -6.976 258 H3 U 40 H3 U 40 0.373 1.892 -3.423 259 H5 U 40 H5 U 40 4.071 3.599 -2.387 260 H6 U 40 H6 U 40 4.763 3.312 -4.676 261 1H5* C 41 1H5* C 41 0.773 4.064 -9.874 262 2H5* C 41 2H5* C 41 -0.212 5.413 -10.471 263 H4* C 41 H4* C 41 -1.631 3.600 -9.795 264 H3* C 41 H3* C 41 -1.798 6.052 -8.059 265 1H2* C 41 1H2* C 41 -3.483 4.939 -6.755 266 2HO* C 41 2HO* C 41 -3.382 2.782 -8.616 267 H1* C 41 H1* C 41 -2.142 2.478 -6.643 268 1H4 C 41 H41 C 41 0.935 6.084 -2.078 269 2H4 C 41 H42 C 41 -0.563 5.606 -1.310 270 H5 C 41 H5 C 41 1.395 5.695 -4.427 271 H6 C 41 H6 C 41 0.524 4.744 -6.496 272 1H5* U 42 1H5* U 42 -5.714 4.689 -9.026 273 2H5* U 42 2H5* U 42 -6.673 6.063 -9.609 274 H4* U 42 H4* U 42 -7.865 4.758 -7.936 275 H3* U 42 H3* U 42 -7.205 7.604 -7.215 276 1H2* U 42 1H2* U 42 -8.367 7.274 -5.143 277 2HO* U 42 2HO* U 42 -9.484 5.136 -6.555 278 H1* U 42 H1* U 42 -7.312 4.704 -4.658 279 H3 U 42 H3 U 42 -5.693 7.721 -1.574 280 H5 U 42 H5 U 42 -2.989 7.729 -4.792 281 H6 U 42 H6 U 42 -4.598 6.458 -6.052 282 1H5* G 43 1H5* G 43 -11.274 6.850 -6.289 283 2H5* G 43 2H5* G 43 -12.260 8.243 -6.776 284 H4* G 43 H4* G 43 -12.671 7.689 -4.470 285 H3* G 43 H3* G 43 -11.279 10.316 -4.925 286 1H2* G 43 1H2* G 43 -11.307 10.674 -2.558 287 2HO* G 43 2HO* G 43 -13.023 8.396 -2.414 288 H1* G 43 H1* G 43 -10.660 8.007 -1.869 289 H8 G 43 H8 G 43 -8.619 9.281 -4.780 290 H1 G 43 H1 G 43 -6.264 10.845 0.996 291 1H2 G 43 H21 G 43 -9.311 9.698 2.199 292 2H2 G 43 H22 G 43 -7.746 10.388 2.562 293 1H5* G 44 1H5* G 44 -14.658 13.743 -2.491 294 2H5* G 44 2H5* G 44 -12.929 13.665 -2.883 295 H4* G 44 H4* G 44 -14.345 12.681 -0.422 296 H3* G 44 H3* G 44 -12.335 14.853 -0.901 297 1H2* G 44 1H2* G 44 -11.303 14.350 1.215 298 2HO* G 44 2HO* G 44 -13.339 12.400 1.641 299 H1* G 44 H1* G 44 -11.198 11.615 0.825 300 H8 G 44 H8 G 44 -10.739 12.622 -2.625 301 H1 G 44 H1 G 44 -5.611 14.127 0.946 302 1H2 G 44 H21 G 44 -7.725 13.590 3.645 303 2H2 G 44 H22 G 44 -6.127 14.031 3.085 304 1H5* C 45 1H5* C 45 -13.372 15.399 2.826 305 2H5* C 45 2H5* C 45 -13.896 17.041 3.248 306 H4* C 45 H4* C 45 -12.153 16.423 4.730 307 H3* C 45 H3* C 45 -11.283 18.462 2.697 308 1H2* C 45 1H2* C 45 -9.126 18.490 3.745 309 2HO* C 45 2HO* C 45 -10.183 16.748 5.741 310 H1* C 45 H1* C 45 -8.938 15.700 4.013 311 1H4 C 45 H41 C 45 -7.424 16.850 -2.306 312 2H4 C 45 H42 C 45 -5.925 17.069 -1.431 313 H5 C 45 H5 C 45 -9.550 16.486 -1.202 314 H6 C 45 H6 C 45 -10.665 16.275 0.955 315 1H5* C 46 1H5* C 46 -12.216 20.569 6.503 316 2H5* C 46 2H5* C 46 -12.610 22.296 6.420 317 H4* C 46 H4* C 46 -10.331 22.031 7.080 318 H3* C 46 H3* C 46 -10.667 23.165 4.318 319 1H2* C 46 1H2* C 46 -8.286 23.320 4.160 320 2HO* C 46 2HO* C 46 -6.956 23.098 5.977 321 H1* C 46 H1* C 46 -7.762 20.848 5.462 322 1H4 C 46 H41 C 46 -8.909 19.593 -0.940 323 2H4 C 46 H42 C 46 -7.191 19.384 -0.687 324 H5 C 46 H5 C 46 -10.416 20.336 0.805 325 H6 C 46 H6 C 46 -10.571 21.069 3.130 326 H3T C 46 H3T C 46 -9.812 24.249 6.770 327 1H ARG 47 3H ARG 47 -0.365 -7.218 1.530 328 2H ARG 47 2H ARG 47 -0.430 -5.841 2.523 329 3H ARG 47 1H ARG 47 -1.832 -6.760 2.249 330 HA ARG 47 HA ARG 47 -1.878 -6.140 -0.055 331 1HB ARG 47 2HB ARG 47 -2.376 -4.446 2.097 332 2HB ARG 47 1HB ARG 47 -1.394 -3.457 1.017 333 1HG ARG 47 2HG ARG 47 -3.179 -4.768 -0.690 334 2HG ARG 47 1HG ARG 47 -4.158 -4.334 0.712 335 1HD ARG 47 2HD ARG 47 -4.197 -2.497 -0.887 336 2HD ARG 47 1HD ARG 47 -3.295 -1.999 0.542 337 HE ARG 47 HE ARG 47 -1.324 -1.924 -0.774 338 1HH1 ARG 47 1HH2 ARG 47 -3.920 -1.946 -2.805 339 2HH1 ARG 47 2HH2 ARG 47 -3.121 -2.674 -4.157 340 1HH2 ARG 47 1HH1 ARG 47 -0.276 -3.529 -2.359 341 2HH2 ARG 47 2HH1 ARG 47 -1.055 -3.568 -3.905 No H/Q in entry = 341 Start of MODEL 6 1 1H5* G 16 1H5* G 16 -1.384 25.317 -4.613 2 2H5* G 16 2H5* G 16 -1.283 27.084 -4.533 3 H4* G 16 H4* G 16 -0.170 26.891 -2.344 4 H3* G 16 H3* G 16 -0.509 23.940 -2.751 5 1H2* G 16 1H2* G 16 -1.118 23.690 -0.444 6 2HO* G 16 2HO* G 16 0.004 24.981 0.831 7 H1* G 16 H1* G 16 -2.857 25.863 -0.356 8 H8 G 16 H8 G 16 -3.234 24.393 -3.756 9 H1 G 16 H1 G 16 -6.342 21.089 0.801 10 1H2 G 16 H21 G 16 -4.533 23.051 3.018 11 2H2 G 16 H22 G 16 -5.713 21.780 2.796 12 H5T G 16 H5T G 16 0.892 25.252 -4.493 13 1H5* G 17 1H5* G 17 2.317 21.315 0.376 14 2H5* G 17 2H5* G 17 0.783 21.134 -0.498 15 H4* G 17 H4* G 17 1.153 22.125 2.322 16 H3* G 17 H3* G 17 0.261 19.482 1.234 17 1H2* G 17 1H2* G 17 -1.414 19.303 2.945 18 2HO* G 17 2HO* G 17 -0.677 20.178 4.787 19 H1* G 17 H1* G 17 -2.433 21.828 2.537 20 H8 G 17 H8 G 17 -1.461 21.289 -0.881 21 H1 G 17 H1 G 17 -6.201 17.282 0.800 22 1H2 G 17 H21 G 17 -5.391 18.192 4.047 23 2H2 G 17 H22 G 17 -6.408 17.239 2.990 24 1H5* C 18 1H5* C 18 1.941 17.644 5.824 25 2H5* C 18 2H5* C 18 1.089 17.638 4.266 26 H4* C 18 H4* C 18 -0.179 17.839 6.997 27 H3* C 18 H3* C 18 0.178 15.482 5.173 28 1H2* C 18 1H2* C 18 -2.029 14.743 5.712 29 2HO* C 18 2HO* C 18 -1.996 15.101 7.944 30 H1* C 18 H1* C 18 -3.229 17.295 5.671 31 1H4 C 18 H41 C 18 -3.062 15.510 -0.666 32 2H4 C 18 H42 C 18 -4.522 14.785 -0.030 33 H5 C 18 H5 C 18 -1.431 16.632 0.732 34 H6 C 18 H6 C 18 -0.868 17.273 3.018 35 1H5* C 19 1H5* C 19 -0.579 11.215 7.737 36 2H5* C 19 2H5* C 19 -0.722 11.785 6.063 37 H4* C 19 H4* C 19 -2.857 11.647 8.171 38 H3* C 19 H3* C 19 -2.377 10.133 5.637 39 1H2* C 19 1H2* C 19 -4.722 10.098 5.149 40 2HO* C 19 2HO* C 19 -5.847 9.895 6.987 41 H1* C 19 H1* C 19 -5.112 12.791 5.607 42 1H4 C 19 H41 C 19 -1.638 12.791 0.004 43 2H4 C 19 H42 C 19 -3.227 12.251 -0.487 44 H5 C 19 H5 C 19 -1.011 13.100 2.325 45 H6 C 19 H6 C 19 -1.776 12.946 4.634 46 1H5* A 20 1H5* A 20 -5.171 6.319 8.233 47 2H5* A 20 2H5* A 20 -4.169 7.079 6.981 48 H4* A 20 H4* A 20 -7.183 7.047 7.108 49 H3* A 20 H3* A 20 -5.261 5.413 5.479 50 1H2* A 20 1H2* A 20 -6.749 5.584 3.602 51 2HO* A 20 2HO* A 20 -8.591 6.964 5.280 52 H1* A 20 H1* A 20 -7.228 8.311 3.869 53 H8 A 20 H8 A 20 -3.708 8.198 4.819 54 1H6 A 20 H61 A 20 -1.622 7.893 0.432 55 2H6 A 20 H62 A 20 -2.239 7.534 -1.165 56 H2 A 20 H2 A 20 -6.645 6.784 -0.724 57 1H5* G 21 1H5* G 21 -9.000 3.740 4.718 58 2H5* G 21 2H5* G 21 -8.881 1.979 4.535 59 H4* G 21 H4* G 21 -9.762 3.130 2.541 60 H3* G 21 H3* G 21 -7.226 1.533 2.254 61 1H2* G 21 1H2* G 21 -7.286 2.047 -0.102 62 2HO* G 21 2HO* G 21 -9.845 3.181 0.463 63 H1* G 21 H1* G 21 -7.808 4.759 0.274 64 H8 G 21 H8 G 21 -5.553 3.961 3.068 65 H1 G 21 H1 G 21 -2.492 4.115 -2.582 66 1H2 G 21 H21 G 21 -5.678 3.988 -3.949 67 2H2 G 21 H22 G 21 -3.951 4.047 -4.228 68 1H5* A 22 1H5* A 22 -9.794 0.620 -0.947 69 2H5* A 22 2H5* A 22 -9.648 -1.087 -1.400 70 H4* A 22 H4* A 22 -9.159 0.580 -3.212 71 H3* A 22 H3* A 22 -7.204 -1.585 -2.506 72 1H2* A 22 1H2* A 22 -5.666 -0.728 -4.111 73 2HO* A 22 2HO* A 22 -6.549 1.151 -5.450 74 H1* A 22 H1* A 22 -6.198 2.015 -3.637 75 H8 A 22 H8 A 22 -5.814 0.465 -0.294 76 1H6 A 22 H61 A 22 -0.962 0.642 0.086 77 2H6 A 22 H62 A 22 0.318 0.949 -1.069 78 H2 A 22 H2 A 22 -1.643 1.615 -5.049 79 1H5* U 23 1H5* U 23 -8.825 -5.480 -5.572 80 2H5* U 23 2H5* U 23 -7.853 -4.793 -4.256 81 H4* U 23 H4* U 23 -8.259 -2.892 -6.402 82 H3* U 23 H3* U 23 -8.088 -5.262 -7.653 83 1H2* U 23 1H2* U 23 -6.082 -6.035 -6.529 84 2HO* U 23 2HO* U 23 -4.306 -5.501 -8.009 85 H1* U 23 H1* U 23 -4.919 -3.224 -6.897 86 H3 U 23 H3 U 23 -1.082 -4.476 -4.957 87 H5 U 23 H5 U 23 -4.005 -6.009 -2.357 88 H6 U 23 H6 U 23 -5.677 -5.321 -3.952 89 1H5* U 25 1H5* U 25 -10.479 -1.134 -7.774 90 2H5* U 25 2H5* U 25 -10.537 -1.048 -9.546 91 H4* U 25 H4* U 25 -9.302 0.973 -9.577 92 H3* U 25 H3* U 25 -7.973 0.301 -7.293 93 1H2* U 25 1H2* U 25 -9.819 0.772 -5.795 94 2HO* U 25 2HO* U 25 -8.041 2.222 -5.290 95 H1* U 25 H1* U 25 -10.383 3.172 -7.621 96 H3 U 25 H3 U 25 -13.383 4.626 -4.563 97 H5 U 25 H5 U 25 -14.622 0.701 -5.429 98 H6 U 25 H6 U 25 -12.612 0.432 -6.731 99 1H5* G 26 1H5* G 26 -6.237 -1.489 -9.783 100 2H5* G 26 2H5* G 26 -5.694 -0.866 -8.215 101 H4* G 26 H4* G 26 -4.412 -0.173 -10.852 102 H3* G 26 H3* G 26 -3.788 -2.483 -9.044 103 1H2* G 26 1H2* G 26 -1.435 -2.071 -9.354 104 2HO* G 26 2HO* G 26 -2.271 -0.140 -11.287 105 H1* G 26 H1* G 26 -1.571 0.644 -8.897 106 H8 G 26 H8 G 26 -4.241 -0.669 -6.703 107 H1 G 26 H1 G 26 1.663 -1.812 -4.432 108 1H2 G 26 H21 G 26 2.712 -0.808 -7.585 109 2H2 G 26 H22 G 26 3.159 -1.366 -5.990 110 1H5* A 27 1H5* A 27 -0.550 -5.280 -12.314 111 2H5* A 27 2H5* A 27 -0.676 -5.255 -10.544 112 H4* A 27 H4* A 27 1.102 -3.590 -12.312 113 H3* A 27 H3* A 27 1.656 -5.814 -10.379 114 1H2* A 27 1H2* A 27 3.659 -4.697 -9.659 115 2HO* A 27 2HO* A 27 4.372 -3.920 -11.680 116 H1* A 27 H1* A 27 2.507 -2.189 -9.383 117 H8 A 27 H8 A 27 -0.337 -4.211 -8.371 118 1H6 A 27 H61 A 27 0.919 -5.325 -3.809 119 2H6 A 27 H62 A 27 2.405 -5.162 -2.899 120 H2 A 27 H2 A 27 5.465 -3.437 -5.695 121 1H5* G 28 1H5* G 28 6.690 -6.940 -12.176 122 2H5* G 28 2H5* G 28 5.793 -7.882 -10.969 123 H4* G 28 H4* G 28 7.581 -5.534 -10.635 124 H3* G 28 H3* G 28 7.227 -8.163 -9.238 125 1H2* G 28 1H2* G 28 7.934 -7.182 -7.183 126 2HO* G 28 2HO* G 28 9.579 -5.868 -8.579 127 H1* G 28 H1* G 28 6.631 -4.693 -7.545 128 H8 G 28 H8 G 28 3.916 -6.811 -8.475 129 H1 G 28 H1 G 28 5.230 -7.460 -2.214 130 1H2 G 28 H21 G 28 8.251 -5.950 -3.004 131 2H2 G 28 H22 G 28 7.226 -6.648 -1.770 132 1H5* C 29 1H5* C 29 10.452 -11.175 -8.602 133 2H5* C 29 2H5* C 29 8.795 -11.648 -8.183 134 H4* C 29 H4* C 29 10.830 -10.194 -6.619 135 H3* C 29 H3* C 29 8.732 -12.245 -6.016 136 1H2* C 29 1H2* C 29 8.576 -11.426 -3.763 137 2HO* C 29 2HO* C 29 10.839 -11.018 -3.477 138 H1* C 29 H1* C 29 8.447 -8.738 -4.444 139 1H4 C 29 H41 C 29 2.479 -10.875 -6.224 140 2H4 C 29 H42 C 29 2.459 -11.082 -4.487 141 H5 C 29 H5 C 29 4.475 -10.252 -7.456 142 H6 C 29 H6 C 29 6.844 -9.700 -7.265 143 1H5* C 30 1H5* C 30 11.787 -14.116 -1.777 144 2H5* C 30 2H5* C 30 10.290 -14.962 -2.215 145 H4* C 30 H4* C 30 10.725 -12.696 -0.322 146 H3* C 30 H3* C 30 10.358 -15.270 0.311 147 1H2* C 30 1H2* C 30 8.262 -15.535 -0.905 148 2HO* C 30 2HO* C 30 8.031 -15.977 1.448 149 H1* C 30 H1* C 30 7.414 -12.850 0.313 150 1H4 C 30 H41 C 30 3.401 -13.710 -4.858 151 2H4 C 30 H42 C 30 2.388 -13.916 -3.446 152 H5 C 30 H5 C 30 5.809 -13.456 -4.729 153 H6 C 30 H6 C 30 7.723 -13.337 -3.220 154 1H5* U 31 1H5* U 31 10.712 -17.048 4.402 155 2H5* U 31 2H5* U 31 11.504 -17.247 2.825 156 H4* U 31 H4* U 31 9.020 -18.517 3.895 157 H3* U 31 H3* U 31 11.463 -19.627 3.721 158 1H2* U 31 1H2* U 31 11.763 -19.361 1.344 159 2HO* U 31 2HO* U 31 10.227 -21.757 1.515 160 H1* U 31 H1* U 31 8.844 -20.181 0.937 161 H3 U 31 H3 U 31 8.786 -19.338 -3.440 162 H5 U 31 H5 U 31 11.719 -16.666 -2.047 163 H6 U 31 H6 U 31 11.336 -17.518 0.174 164 1H5* G 32 1H5* G 32 7.707 -21.903 4.155 165 2H5* G 32 2H5* G 32 7.242 -23.052 5.425 166 H4* G 32 H4* G 32 8.887 -23.719 2.988 167 H3* G 32 H3* G 32 6.257 -23.242 2.716 168 1H2* G 32 1H2* G 32 5.500 -24.767 4.436 169 2HO* G 32 2HO* G 32 4.422 -25.513 2.632 170 H1* G 32 H1* G 32 7.550 -26.796 3.403 171 H8 G 32 H8 G 32 7.750 -25.550 6.904 172 H1 G 32 H1 G 32 4.464 -31.052 6.349 173 1H2 G 32 H21 G 32 4.548 -30.390 2.942 174 2H2 G 32 H22 G 32 4.032 -31.459 4.226 175 1H5* G 33 1H5* G 33 5.163 -21.840 0.265 176 2H5* G 33 2H5* G 33 4.884 -23.447 0.965 177 H4* G 33 H4* G 33 4.104 -22.433 -1.756 178 H3* G 33 H3* G 33 2.567 -22.210 0.441 179 1H2* G 33 1H2* G 33 2.543 -24.549 1.047 180 2HO* G 33 2HO* G 33 0.513 -25.187 0.623 181 H1* G 33 H1* G 33 2.208 -25.259 -1.912 182 H8 G 33 H8 G 33 5.121 -26.298 0.263 183 H1 G 33 H1 G 33 0.712 -30.894 -0.626 184 1H2 G 33 H21 G 33 -1.184 -28.366 -2.061 185 2H2 G 33 H22 G 33 -1.066 -30.054 -1.616 186 1H5* G 34 1H5* G 34 2.458 -18.262 -1.267 187 2H5* G 34 2H5* G 34 3.909 -18.507 -0.275 188 H4* G 34 H4* G 34 1.490 -19.578 0.943 189 H3* G 34 H3* G 34 0.789 -17.252 -0.270 190 1H2* G 34 1H2* G 34 2.464 -15.866 0.795 191 2HO* G 34 2HO* G 34 1.412 -14.784 2.492 192 H1* G 34 H1* G 34 1.922 -17.442 3.371 193 H8 G 34 H8 G 34 5.150 -16.696 1.425 194 H1 G 34 H1 G 34 4.760 -14.062 7.279 195 1H2 G 34 H21 G 34 1.518 -15.304 7.276 196 2H2 G 34 H22 G 34 2.760 -14.420 8.135 197 1H5* A 35 1H5* A 35 -4.082 -16.571 1.714 198 2H5* A 35 2H5* A 35 -3.451 -16.612 0.057 199 H4* A 35 H4* A 35 -1.477 -16.119 2.192 200 H3* A 35 H3* A 35 -3.616 -14.604 2.697 201 1H2* A 35 1H2* A 35 -3.891 -13.745 0.438 202 2HO* A 35 2HO* A 35 -2.758 -11.623 0.478 203 H1* A 35 H1* A 35 -0.862 -13.304 0.356 204 H8 A 35 H8 A 35 -2.985 -15.404 -2.020 205 1H6 A 35 H61 A 35 -2.550 -12.577 -5.960 206 2H6 A 35 H62 A 35 -1.858 -10.993 -6.228 207 H2 A 35 H2 A 35 -0.267 -9.578 -2.273 208 1H5* G 36 1H5* G 36 -0.255 -11.980 5.842 209 2H5* G 36 2H5* G 36 -0.277 -12.080 4.070 210 H4* G 36 H4* G 36 1.999 -12.701 5.938 211 H3* G 36 H3* G 36 1.542 -10.523 3.926 212 1H2* G 36 1H2* G 36 3.901 -10.534 3.419 213 2HO* G 36 2HO* G 36 5.312 -11.999 4.494 214 H1* G 36 H1* G 36 3.998 -13.264 3.046 215 H8 G 36 H8 G 36 0.638 -12.950 1.880 216 H1 G 36 H1 G 36 4.678 -9.865 -2.057 217 1H2 G 36 H21 G 36 6.935 -10.135 0.567 218 2H2 G 36 H22 G 36 6.626 -9.577 -1.061 219 1H5* C 37 1H5* C 37 4.603 -7.659 6.613 220 2H5* C 37 2H5* C 37 3.725 -8.310 5.216 221 H4* C 37 H4* C 37 6.700 -8.601 5.534 222 H3* C 37 H3* C 37 5.233 -6.197 4.516 223 1H2* C 37 1H2* C 37 6.721 -6.030 2.666 224 2HO* C 37 2HO* C 37 8.683 -6.349 3.698 225 H1* C 37 H1* C 37 6.944 -8.799 2.162 226 1H4 C 37 H41 C 37 1.422 -7.131 -0.991 227 2H4 C 37 H42 C 37 2.701 -6.594 -2.057 228 H5 C 37 H5 C 37 1.837 -7.990 1.236 229 H6 C 37 H6 C 37 3.553 -8.473 2.900 230 1H5* U 38 1H5* U 38 7.549 -2.268 3.837 231 2H5* U 38 2H5* U 38 6.317 -3.351 3.159 232 H4* U 38 H4* U 38 9.189 -3.360 2.262 233 H3* U 38 H3* U 38 7.005 -1.536 1.328 234 1H2* U 38 1H2* U 38 7.696 -1.873 -0.949 235 2HO* U 38 2HO* U 38 9.911 -3.297 0.159 236 H1* U 38 H1* U 38 7.923 -4.635 -0.772 237 H3 U 38 H3 U 38 4.062 -3.424 -3.020 238 H5 U 38 H5 U 38 3.009 -3.932 1.021 239 H6 U 38 H6 U 38 5.357 -4.069 1.539 240 1H5* C 39 1H5* C 39 9.301 2.325 -1.323 241 2H5* C 39 2H5* C 39 7.632 1.770 -1.086 242 H4* C 39 H4* C 39 9.632 0.901 -3.150 243 H3* C 39 H3* C 39 6.997 2.323 -3.299 244 1H2* C 39 1H2* C 39 6.490 1.163 -5.339 245 2HO* C 39 2HO* C 39 9.105 0.029 -5.212 246 H1* C 39 H1* C 39 7.250 -1.352 -4.437 247 1H4 C 39 H41 C 39 1.538 -0.427 -1.301 248 2H4 C 39 H42 C 39 1.056 -0.670 -2.965 249 H5 C 39 H5 C 39 3.851 -0.201 -0.620 250 H6 C 39 H6 C 39 6.165 -0.140 -1.395 251 1H5* U 40 1H5* U 40 6.568 5.419 -7.352 252 2H5* U 40 2H5* U 40 5.715 5.103 -5.827 253 H4* U 40 H4* U 40 5.701 3.515 -8.373 254 H3* U 40 H3* U 40 3.578 4.951 -6.816 255 1H2* U 40 1H2* U 40 1.997 3.244 -7.424 256 2HO* U 40 2HO* U 40 2.461 1.688 -8.962 257 H1* U 40 H1* U 40 3.663 1.100 -6.843 258 H3 U 40 H3 U 40 0.390 1.896 -3.595 259 H5 U 40 H5 U 40 4.050 3.392 -2.178 260 H6 U 40 H6 U 40 4.947 3.095 -4.393 261 1H5* C 41 1H5* C 41 1.728 4.246 -10.237 262 2H5* C 41 2H5* C 41 0.994 5.662 -11.015 263 H4* C 41 H4* C 41 -0.692 4.018 -10.733 264 H3* C 41 H3* C 41 -0.985 6.374 -8.894 265 1H2* C 41 1H2* C 41 -2.929 5.363 -7.933 266 2HO* C 41 2HO* C 41 -2.748 3.379 -9.977 267 H1* C 41 H1* C 41 -1.885 2.758 -7.810 268 1H4 C 41 H41 C 41 0.725 5.629 -2.505 269 2H4 C 41 H42 C 41 -0.896 5.185 -2.015 270 H5 C 41 H5 C 41 1.499 5.466 -4.797 271 H6 C 41 H6 C 41 0.887 4.807 -7.064 272 1H5* U 42 1H5* U 42 -6.006 7.881 -10.177 273 2H5* U 42 2H5* U 42 -5.013 8.231 -8.749 274 H4* U 42 H4* U 42 -6.976 6.007 -9.196 275 H3* U 42 H3* U 42 -6.818 8.275 -7.240 276 1H2* U 42 1H2* U 42 -7.807 6.862 -5.554 277 2HO* U 42 2HO* U 42 -9.046 5.705 -7.422 278 H1* U 42 H1* U 42 -6.101 4.737 -5.970 279 H3 U 42 H3 U 42 -4.944 7.496 -2.351 280 H5 U 42 H5 U 42 -2.340 8.322 -5.545 281 H6 U 42 H6 U 42 -3.806 7.057 -6.974 282 1H5* G 43 1H5* G 43 -10.486 6.844 -6.502 283 2H5* G 43 2H5* G 43 -11.694 8.140 -6.403 284 H4* G 43 H4* G 43 -11.621 6.822 -4.365 285 H3* G 43 H3* G 43 -10.812 9.710 -4.122 286 1H2* G 43 1H2* G 43 -10.535 9.356 -1.756 287 2HO* G 43 2HO* G 43 -11.635 7.843 -0.756 288 H1* G 43 H1* G 43 -9.136 6.952 -2.027 289 H8 G 43 H8 G 43 -7.776 8.803 -4.847 290 H1 G 43 H1 G 43 -5.726 11.186 0.762 291 1H2 G 43 H21 G 43 -8.293 9.303 2.142 292 2H2 G 43 H22 G 43 -6.963 10.407 2.410 293 1H5* G 44 1H5* G 44 -13.391 9.032 -0.949 294 2H5* G 44 2H5* G 44 -14.526 10.387 -0.794 295 H4* G 44 H4* G 44 -13.302 9.967 1.271 296 H3* G 44 H3* G 44 -12.841 12.625 -0.062 297 1H2* G 44 1H2* G 44 -11.410 13.212 1.772 298 2HO* G 44 2HO* G 44 -12.435 10.855 3.011 299 H1* G 44 H1* G 44 -10.138 10.696 1.921 300 H8 G 44 H8 G 44 -10.358 11.374 -1.684 301 H1 G 44 H1 G 44 -5.868 14.947 1.215 302 1H2 G 44 H21 G 44 -7.412 13.944 4.154 303 2H2 G 44 H22 G 44 -6.137 14.871 3.398 304 1H5* C 45 1H5* C 45 -13.663 13.337 4.032 305 2H5* C 45 2H5* C 45 -14.848 14.649 4.169 306 H4* C 45 H4* C 45 -12.971 15.110 5.584 307 H3* C 45 H3* C 45 -13.206 16.935 3.203 308 1H2* C 45 1H2* C 45 -11.270 18.103 3.975 309 2HO* C 45 2HO* C 45 -10.487 17.878 6.059 310 H1* C 45 H1* C 45 -9.874 15.780 4.840 311 1H4 C 45 H41 C 45 -8.537 16.476 -1.593 312 2H4 C 45 H42 C 45 -7.225 17.262 -0.743 313 H5 C 45 H5 C 45 -10.479 15.569 -0.467 314 H6 C 45 H6 C 45 -11.576 15.273 1.694 315 1H5* C 46 1H5* C 46 -13.443 21.688 5.969 316 2H5* C 46 2H5* C 46 -12.892 21.223 4.348 317 H4* C 46 H4* C 46 -11.335 21.431 6.900 318 H3* C 46 H3* C 46 -11.120 22.753 4.219 319 1H2* C 46 1H2* C 46 -8.732 22.772 4.416 320 2HO* C 46 2HO* C 46 -7.703 22.215 6.365 321 H1* C 46 H1* C 46 -8.487 20.159 5.373 322 1H4 C 46 H41 C 46 -9.602 19.500 -1.109 323 2H4 C 46 H42 C 46 -7.863 19.520 -0.919 324 H5 C 46 H5 C 46 -11.132 19.893 0.731 325 H6 C 46 H6 C 46 -11.299 20.379 3.116 326 H3T C 46 H3T C 46 -11.938 23.882 5.935 327 1H ARG 47 2H ARG 47 0.356 -3.630 3.263 328 2H ARG 47 1H ARG 47 -1.242 -3.159 3.599 329 3H ARG 47 3H ARG 47 -0.613 -4.575 4.289 330 HA ARG 47 HA ARG 47 -2.062 -5.173 2.489 331 1HB ARG 47 2HB ARG 47 -0.579 -2.964 1.196 332 2HB ARG 47 1HB ARG 47 -0.858 -4.368 0.167 333 1HG ARG 47 2HG ARG 47 -3.279 -4.287 0.772 334 2HG ARG 47 1HG ARG 47 -2.970 -2.813 1.692 335 1HD ARG 47 2HD ARG 47 -2.234 -1.656 -0.311 336 2HD ARG 47 1HD ARG 47 -2.357 -3.141 -1.257 337 HE ARG 47 HE ARG 47 -4.753 -1.851 -0.010 338 1HH1 ARG 47 1HH1 ARG 47 -6.221 -3.707 -0.979 339 2HH1 ARG 47 2HH1 ARG 47 -6.239 -3.658 -2.710 340 1HH2 ARG 47 1HH2 ARG 47 -3.395 -1.673 -2.943 341 2HH2 ARG 47 2HH2 ARG 47 -4.628 -2.508 -3.826 No H/Q in entry = 341 Start of MODEL 7 1 1H5* G 16 1H5* G 16 1.911 25.441 -4.416 2 2H5* G 16 2H5* G 16 0.459 24.427 -4.416 3 H4* G 16 H4* G 16 1.367 26.403 -2.344 4 H3* G 16 H3* G 16 1.056 23.420 -2.343 5 1H2* G 16 1H2* G 16 0.284 23.499 -0.075 6 2HO* G 16 2HO* G 16 1.680 25.022 0.799 7 H1* G 16 H1* G 16 -1.417 25.686 -0.405 8 H8 G 16 H8 G 16 -1.585 23.619 -3.522 9 H1 G 16 H1 G 16 -5.185 21.357 1.301 10 1H2 G 16 H21 G 16 -3.460 23.658 3.247 11 2H2 G 16 H22 G 16 -4.677 22.402 3.174 12 H5T G 16 H5T G 16 -0.738 26.467 -4.442 13 1H5* G 17 1H5* G 17 3.671 21.596 1.634 14 2H5* G 17 2H5* G 17 2.322 21.071 0.607 15 H4* G 17 H4* G 17 2.124 22.735 3.116 16 H3* G 17 H3* G 17 1.722 19.800 2.678 17 1H2* G 17 1H2* G 17 -0.225 19.829 4.053 18 2HO* G 17 2HO* G 17 -0.624 21.417 5.521 19 H1* G 17 H1* G 17 -1.229 22.316 3.166 20 H8 G 17 H8 G 17 -0.289 20.813 0.012 21 H1 G 17 H1 G 17 -5.482 17.980 2.535 22 1H2 G 17 H21 G 17 -4.546 19.585 5.467 23 2H2 G 17 H22 G 17 -5.679 18.523 4.661 24 1H5* C 18 1H5* C 18 1.666 16.706 5.188 25 2H5* C 18 2H5* C 18 0.724 17.722 4.080 26 H4* C 18 H4* C 18 -0.093 17.695 6.927 27 H3* C 18 H3* C 18 -0.277 15.228 5.237 28 1H2* C 18 1H2* C 18 -2.535 14.882 5.993 29 2HO* C 18 2HO* C 18 -3.327 15.828 7.766 30 H1* C 18 H1* C 18 -3.363 17.492 5.582 31 1H4 C 18 H41 C 18 -2.808 15.092 -0.542 32 2H4 C 18 H42 C 18 -4.292 14.389 0.060 33 H5 C 18 H5 C 18 -1.304 16.387 0.850 34 H6 C 18 H6 C 18 -0.928 17.273 3.093 35 1H5* C 19 1H5* C 19 -0.951 11.078 7.764 36 2H5* C 19 2H5* C 19 -1.079 11.503 6.046 37 H4* C 19 H4* C 19 -3.236 11.416 8.130 38 H3* C 19 H3* C 19 -2.702 9.866 5.626 39 1H2* C 19 1H2* C 19 -5.050 9.765 5.134 40 2HO* C 19 2HO* C 19 -5.813 11.370 7.284 41 H1* C 19 H1* C 19 -5.477 12.460 5.471 42 1H4 C 19 H41 C 19 -1.813 12.395 0.000 43 2H4 C 19 H42 C 19 -3.303 11.634 -0.512 44 H5 C 19 H5 C 19 -1.340 12.941 2.314 45 H6 C 19 H6 C 19 -2.198 12.863 4.597 46 1H5* A 20 1H5* A 20 -5.427 6.077 8.058 47 2H5* A 20 2H5* A 20 -4.543 6.926 6.775 48 H4* A 20 H4* A 20 -7.544 6.831 7.076 49 H3* A 20 H3* A 20 -5.724 5.114 5.419 50 1H2* A 20 1H2* A 20 -7.280 5.236 3.600 51 2HO* A 20 2HO* A 20 -9.068 6.617 5.340 52 H1* A 20 H1* A 20 -7.807 7.974 3.839 53 H8 A 20 H8 A 20 -4.228 7.969 4.492 54 1H6 A 20 H61 A 20 -2.503 7.611 -0.044 55 2H6 A 20 H62 A 20 -3.236 7.189 -1.575 56 H2 A 20 H2 A 20 -7.561 6.297 -0.749 57 1H5* G 21 1H5* G 21 -9.429 3.432 4.857 58 2H5* G 21 2H5* G 21 -9.355 1.660 4.898 59 H4* G 21 H4* G 21 -10.258 2.484 2.794 60 H3* G 21 H3* G 21 -7.656 0.982 2.671 61 1H2* G 21 1H2* G 21 -7.655 1.264 0.290 62 2HO* G 21 2HO* G 21 -9.522 1.249 -0.699 63 H1* G 21 H1* G 21 -8.494 3.948 0.323 64 H8 G 21 H8 G 21 -6.059 3.514 3.107 65 H1 G 21 H1 G 21 -3.284 4.000 -2.670 66 1H2 G 21 H21 G 21 -6.497 3.530 -3.895 67 2H2 G 21 H22 G 21 -4.803 3.785 -4.252 68 1H5* A 22 1H5* A 22 -8.434 -2.792 -0.780 69 2H5* A 22 2H5* A 22 -7.087 -1.784 -0.211 70 H4* A 22 H4* A 22 -8.966 -1.123 -2.476 71 H3* A 22 H3* A 22 -6.208 -2.313 -2.491 72 1H2* A 22 1H2* A 22 -5.631 -0.960 -4.397 73 2HO* A 22 2HO* A 22 -7.568 -0.960 -5.548 74 H1* A 22 H1* A 22 -6.541 1.393 -3.293 75 H8 A 22 H8 A 22 -5.574 0.077 -0.128 76 1H6 A 22 H61 A 22 -0.733 0.427 -0.335 77 2H6 A 22 H62 A 22 0.399 0.655 -1.648 78 H2 A 22 H2 A 22 -2.021 0.889 -5.424 79 1H5* U 23 1H5* U 23 -8.635 -5.758 -6.081 80 2H5* U 23 2H5* U 23 -7.623 -5.113 -4.775 81 H4* U 23 H4* U 23 -8.120 -3.017 -6.619 82 H3* U 23 H3* U 23 -8.361 -5.161 -8.221 83 1H2* U 23 1H2* U 23 -6.275 -6.228 -7.615 84 2HO* U 23 2HO* U 23 -5.519 -4.350 -9.628 85 H1* U 23 H1* U 23 -4.934 -3.475 -7.693 86 H3 U 23 H3 U 23 -1.335 -6.365 -7.204 87 H5 U 23 H5 U 23 -3.193 -6.051 -3.446 88 H6 U 23 H6 U 23 -5.060 -4.986 -4.541 89 1H5* U 25 1H5* U 25 -10.815 -0.756 -7.185 90 2H5* U 25 2H5* U 25 -11.191 -1.296 -8.833 91 H4* U 25 H4* U 25 -9.926 0.364 -9.816 92 H3* U 25 H3* U 25 -7.948 0.084 -7.957 93 1H2* U 25 1H2* U 25 -9.064 1.373 -6.234 94 2HO* U 25 2HO* U 25 -7.244 2.571 -6.389 95 H1* U 25 H1* U 25 -9.943 3.219 -8.524 96 H3 U 25 H3 U 25 -12.762 5.896 -6.319 97 H5 U 25 H5 U 25 -12.054 2.822 -3.538 98 H6 U 25 H6 U 25 -10.722 1.714 -5.210 99 1H5* G 26 1H5* G 26 -6.015 -2.321 -10.507 100 2H5* G 26 2H5* G 26 -5.403 -1.458 -9.084 101 H4* G 26 H4* G 26 -4.557 -0.789 -11.890 102 H3* G 26 H3* G 26 -3.459 -2.974 -10.160 103 1H2* G 26 1H2* G 26 -1.223 -2.324 -10.750 104 2HO* G 26 2HO* G 26 -0.805 -0.853 -12.389 105 H1* G 26 H1* G 26 -1.594 0.391 -10.375 106 H8 G 26 H8 G 26 -3.773 -1.187 -7.824 107 H1 G 26 H1 G 26 2.445 -1.248 -6.212 108 1H2 G 26 H21 G 26 2.994 -0.357 -9.519 109 2H2 G 26 H22 G 26 3.685 -0.726 -7.954 110 1H5* A 27 1H5* A 27 -0.498 -6.051 -12.489 111 2H5* A 27 2H5* A 27 -0.833 -5.500 -10.835 112 H4* A 27 H4* A 27 1.162 -4.298 -12.751 113 H3* A 27 H3* A 27 1.543 -6.259 -10.521 114 1H2* A 27 1H2* A 27 3.540 -5.108 -9.843 115 2HO* A 27 2HO* A 27 4.330 -4.631 -11.956 116 H1* A 27 H1* A 27 2.454 -2.560 -9.952 117 H8 A 27 H8 A 27 -0.526 -4.273 -8.842 118 1H6 A 27 H61 A 27 0.481 -4.999 -4.141 119 2H6 A 27 H62 A 27 1.945 -4.863 -3.192 120 H2 A 27 H2 A 27 5.209 -3.597 -6.001 121 1H5* G 28 1H5* G 28 6.545 -8.040 -11.777 122 2H5* G 28 2H5* G 28 5.460 -8.540 -10.464 123 H4* G 28 H4* G 28 7.450 -6.325 -10.574 124 H3* G 28 H3* G 28 6.867 -8.559 -8.662 125 1H2* G 28 1H2* G 28 7.594 -7.187 -6.832 126 2HO* G 28 2HO* G 28 8.343 -5.222 -8.762 127 H1* G 28 H1* G 28 6.212 -4.903 -7.612 128 H8 G 28 H8 G 28 3.586 -6.993 -8.636 129 H1 G 28 H1 G 28 4.492 -7.691 -2.309 130 1H2 G 28 H21 G 28 7.569 -6.206 -2.903 131 2H2 G 28 H22 G 28 6.466 -6.904 -1.738 132 1H5* C 29 1H5* C 29 10.209 -7.198 -7.063 133 2H5* C 29 2H5* C 29 11.479 -8.418 -7.268 134 H4* C 29 H4* C 29 11.533 -7.712 -5.016 135 H3* C 29 H3* C 29 10.362 -10.464 -5.335 136 1H2* C 29 1H2* C 29 10.074 -10.571 -2.958 137 2HO* C 29 2HO* C 29 11.715 -8.239 -2.916 138 H1* C 29 H1* C 29 9.165 -7.914 -2.664 139 1H4 C 29 H41 C 29 3.843 -11.333 -4.548 140 2H4 C 29 H42 C 29 3.856 -11.405 -2.799 141 H5 C 29 H5 C 29 5.651 -10.355 -5.839 142 H6 C 29 H6 C 29 7.819 -9.243 -5.707 143 1H5* C 30 1H5* C 30 13.269 -13.122 -1.771 144 2H5* C 30 2H5* C 30 11.571 -12.836 -2.202 145 H4* C 30 H4* C 30 12.872 -10.915 -0.354 146 H3* C 30 H3* C 30 13.325 -13.442 0.438 147 1H2* C 30 1H2* C 30 11.043 -14.220 0.332 148 2HO* C 30 2HO* C 30 11.800 -14.387 2.545 149 H1* C 30 H1* C 30 10.140 -11.567 1.564 150 1H4 C 30 H41 C 30 4.856 -13.934 -1.607 151 2H4 C 30 H42 C 30 4.564 -14.301 0.078 152 H5 C 30 H5 C 30 6.954 -13.023 -2.413 153 H6 C 30 H6 C 30 9.185 -12.276 -1.763 154 1H5* U 31 1H5* U 31 14.864 -15.167 2.017 155 2H5* U 31 2H5* U 31 13.707 -14.092 2.824 156 H4* U 31 H4* U 31 16.569 -14.458 3.691 157 H3* U 31 H3* U 31 14.886 -16.532 3.990 158 1H2* U 31 1H2* U 31 13.121 -15.339 5.133 159 2HO* U 31 2HO* U 31 14.696 -16.836 6.676 160 H1* U 31 H1* U 31 15.254 -13.881 6.774 161 H3 U 31 H3 U 31 11.898 -11.880 9.008 162 H5 U 31 H5 U 31 10.958 -11.168 4.970 163 H6 U 31 H6 U 31 12.805 -12.593 4.366 164 1H5* G 32 1H5* G 32 14.712 -20.227 5.267 165 2H5* G 32 2H5* G 32 14.389 -18.755 4.329 166 H4* G 32 H4* G 32 13.335 -18.876 7.096 167 H3* G 32 H3* G 32 12.726 -21.140 5.805 168 1H2* G 32 1H2* G 32 11.875 -20.115 3.779 169 2HO* G 32 2HO* G 32 10.169 -21.388 4.669 170 H1* G 32 H1* G 32 10.405 -18.065 5.514 171 H8 G 32 H8 G 32 13.051 -17.146 3.001 172 H1 G 32 H1 G 32 7.033 -16.439 0.844 173 1H2 G 32 H21 G 32 6.131 -18.143 3.727 174 2H2 G 32 H22 G 32 5.614 -17.359 2.252 175 1H5* G 33 1H5* G 33 8.605 -22.518 9.960 176 2H5* G 33 2H5* G 33 8.601 -22.842 8.217 177 H4* G 33 H4* G 33 6.682 -21.513 8.949 178 H3* G 33 H3* G 33 7.996 -21.060 6.628 179 1H2* G 33 1H2* G 33 9.427 -19.289 7.448 180 2HO* G 33 2HO* G 33 8.372 -18.235 5.815 181 H1* G 33 H1* G 33 7.022 -18.221 9.017 182 H8 G 33 H8 G 33 10.808 -18.987 9.389 183 H1 G 33 H1 G 33 8.765 -13.415 11.871 184 1H2 G 33 H21 G 33 5.642 -14.418 10.735 185 2H2 G 33 H22 G 33 6.595 -13.203 11.557 186 1H5* G 34 1H5* G 34 5.929 -17.280 5.356 187 2H5* G 34 2H5* G 34 5.246 -17.793 6.912 188 H4* G 34 H4* G 34 3.033 -17.201 6.195 189 H3* G 34 H3* G 34 3.701 -17.508 3.576 190 1H2* G 34 1H2* G 34 5.079 -15.527 3.413 191 2HO* G 34 2HO* G 34 3.650 -13.820 2.610 192 H1* G 34 H1* G 34 2.996 -14.118 5.171 193 H8 G 34 H8 G 34 5.597 -13.272 3.004 194 H1 G 34 H1 G 34 6.693 -10.542 8.721 195 1H2 G 34 H21 G 34 4.346 -12.812 9.902 196 2H2 G 34 H22 G 34 5.445 -11.500 10.264 197 1H5* A 35 1H5* A 35 -1.622 -17.113 3.766 198 2H5* A 35 2H5* A 35 -1.665 -16.643 2.056 199 H4* A 35 H4* A 35 -0.491 -15.251 4.404 200 H3* A 35 H3* A 35 -2.643 -14.524 3.054 201 1H2* A 35 1H2* A 35 -1.652 -14.549 0.838 202 2HO* A 35 2HO* A 35 -1.148 -12.288 0.373 203 H1* A 35 H1* A 35 0.764 -13.030 1.927 204 H8 A 35 H8 A 35 1.436 -16.419 0.735 205 1H6 A 35 H61 A 35 2.891 -15.456 -3.812 206 2H6 A 35 H62 A 35 2.792 -14.031 -4.824 207 H2 A 35 H2 A 35 0.757 -10.847 -2.395 208 1H5* G 36 1H5* G 36 -1.280 -10.025 6.310 209 2H5* G 36 2H5* G 36 -1.128 -10.684 4.669 210 H4* G 36 H4* G 36 0.843 -11.221 6.884 211 H3* G 36 H3* G 36 0.809 -8.912 4.967 212 1H2* G 36 1H2* G 36 3.161 -9.168 4.614 213 2HO* G 36 2HO* G 36 4.065 -9.571 6.542 214 H1* G 36 H1* G 36 3.156 -11.965 4.456 215 H8 G 36 H8 G 36 0.097 -10.856 2.689 216 H1 G 36 H1 G 36 5.441 -10.100 -0.796 217 1H2 G 36 H21 G 36 7.103 -10.752 2.175 218 2H2 G 36 H22 G 36 7.217 -10.377 0.471 219 1H5* C 37 1H5* C 37 4.064 -5.392 6.302 220 2H5* C 37 2H5* C 37 3.168 -5.891 4.853 221 H4* C 37 H4* C 37 5.893 -6.827 5.740 222 H3* C 37 H3* C 37 5.032 -4.949 3.566 223 1H2* C 37 1H2* C 37 6.725 -5.860 2.121 224 2HO* C 37 2HO* C 37 8.159 -6.183 4.131 225 H1* C 37 H1* C 37 6.144 -8.517 2.653 226 1H4 C 37 H41 C 37 1.065 -6.702 -1.127 227 2H4 C 37 H42 C 37 2.408 -6.771 -2.247 228 H5 C 37 H5 C 37 1.333 -6.950 1.269 229 H6 C 37 H6 C 37 2.941 -7.295 3.070 230 1H5* U 38 1H5* U 38 8.813 -4.825 2.729 231 2H5* U 38 2H5* U 38 9.388 -3.163 2.959 232 H4* U 38 H4* U 38 9.972 -3.866 0.765 233 H3* U 38 H3* U 38 7.769 -1.820 0.824 234 1H2* U 38 1H2* U 38 7.714 -1.877 -1.568 235 2HO* U 38 2HO* U 38 9.898 -1.887 -2.049 236 H1* U 38 H1* U 38 8.019 -4.679 -1.790 237 H3 U 38 H3 U 38 3.849 -3.525 -3.310 238 H5 U 38 H5 U 38 3.471 -3.986 0.853 239 H6 U 38 H6 U 38 5.870 -4.129 0.982 240 1H5* C 39 1H5* C 39 9.287 2.134 -2.042 241 2H5* C 39 2H5* C 39 7.762 1.318 -1.648 242 H4* C 39 H4* C 39 9.551 0.823 -4.023 243 H3* C 39 H3* C 39 6.911 2.222 -3.765 244 1H2* C 39 1H2* C 39 6.216 1.266 -5.859 245 2HO* C 39 2HO* C 39 8.219 1.432 -6.965 246 H1* C 39 H1* C 39 7.038 -1.314 -5.276 247 1H4 C 39 H41 C 39 1.675 -0.609 -1.508 248 2H4 C 39 H42 C 39 1.042 -0.878 -3.116 249 H5 C 39 H5 C 39 4.032 -0.274 -1.060 250 H6 C 39 H6 C 39 6.256 -0.160 -2.057 251 1H5* U 40 1H5* U 40 6.063 5.503 -7.635 252 2H5* U 40 2H5* U 40 5.341 5.095 -6.065 253 H4* U 40 H4* U 40 5.178 3.605 -8.666 254 H3* U 40 H3* U 40 3.133 4.933 -6.917 255 1H2* U 40 1H2* U 40 1.557 3.205 -7.487 256 2HO* U 40 2HO* U 40 1.721 2.176 -9.331 257 H1* U 40 H1* U 40 3.305 1.093 -7.074 258 H3 U 40 H3 U 40 0.223 1.751 -3.614 259 H5 U 40 H5 U 40 3.925 3.320 -2.397 260 H6 U 40 H6 U 40 4.694 3.075 -4.666 261 1H5* C 41 1H5* C 41 0.951 4.174 -10.187 262 2H5* C 41 2H5* C 41 -0.038 5.561 -10.686 263 H4* C 41 H4* C 41 -1.410 3.628 -10.202 264 H3* C 41 H3* C 41 -1.732 5.961 -8.333 265 1H2* C 41 1H2* C 41 -3.469 4.761 -7.201 266 2HO* C 41 2HO* C 41 -4.667 3.543 -8.472 267 H1* C 41 H1* C 41 -2.045 2.346 -7.132 268 1H4 C 41 H41 C 41 0.700 5.714 -2.215 269 2H4 C 41 H42 C 41 -0.840 5.191 -1.567 270 H5 C 41 H5 C 41 1.295 5.474 -4.556 271 H6 C 41 H6 C 41 0.546 4.653 -6.726 272 1H5* U 42 1H5* U 42 -6.518 6.295 -10.414 273 2H5* U 42 2H5* U 42 -5.161 6.595 -9.310 274 H4* U 42 H4* U 42 -7.430 4.687 -8.759 275 H3* U 42 H3* U 42 -7.201 7.598 -8.061 276 1H2* U 42 1H2* U 42 -8.062 7.141 -5.886 277 2HO* U 42 2HO* U 42 -8.806 4.606 -6.958 278 H1* U 42 H1* U 42 -6.733 4.652 -5.537 279 H3 U 42 H3 U 42 -5.332 7.698 -2.376 280 H5 U 42 H5 U 42 -2.772 8.126 -5.684 281 H6 U 42 H6 U 42 -4.290 6.743 -6.945 282 1H5* G 43 1H5* G 43 -12.055 8.885 -6.584 283 2H5* G 43 2H5* G 43 -10.419 9.433 -6.166 284 H4* G 43 H4* G 43 -12.098 7.355 -4.782 285 H3* G 43 H3* G 43 -11.227 10.113 -4.001 286 1H2* G 43 1H2* G 43 -10.917 9.379 -1.738 287 2HO* G 43 2HO* G 43 -11.606 7.329 -1.055 288 H1* G 43 H1* G 43 -9.587 7.014 -2.371 289 H8 G 43 H8 G 43 -8.175 9.088 -4.965 290 H1 G 43 H1 G 43 -6.076 10.890 0.839 291 1H2 G 43 H21 G 43 -8.719 8.989 2.039 292 2H2 G 43 H22 G 43 -7.352 10.017 2.408 293 1H5* G 44 1H5* G 44 -14.876 11.721 -0.540 294 2H5* G 44 2H5* G 44 -13.414 12.562 -1.094 295 H4* G 44 H4* G 44 -13.856 10.837 1.287 296 H3* G 44 H3* G 44 -12.568 13.498 0.796 297 1H2* G 44 1H2* G 44 -11.036 13.093 2.599 298 2HO* G 44 2HO* G 44 -12.700 10.842 3.157 299 H1* G 44 H1* G 44 -10.419 10.477 1.878 300 H8 G 44 H8 G 44 -10.603 11.648 -1.470 301 H1 G 44 H1 G 44 -5.729 14.508 1.598 302 1H2 G 44 H21 G 44 -7.318 13.416 4.484 303 2H2 G 44 H22 G 44 -5.969 14.275 3.776 304 1H5* C 45 1H5* C 45 -12.482 13.607 4.687 305 2H5* C 45 2H5* C 45 -13.701 14.768 5.250 306 H4* C 45 H4* C 45 -11.818 15.318 6.468 307 H3* C 45 H3* C 45 -12.027 17.187 4.121 308 1H2* C 45 1H2* C 45 -10.019 18.262 4.861 309 2HO* C 45 2HO* C 45 -10.391 18.354 7.072 310 H1* C 45 H1* C 45 -8.662 15.879 5.535 311 1H4 C 45 H41 C 45 -7.964 16.597 -1.002 312 2H4 C 45 H42 C 45 -6.547 17.330 -0.284 313 H5 C 45 H5 C 45 -9.819 15.752 0.312 314 H6 C 45 H6 C 45 -10.679 15.432 2.574 315 1H5* C 46 1H5* C 46 -12.469 22.002 6.507 316 2H5* C 46 2H5* C 46 -11.865 21.465 4.927 317 H4* C 46 H4* C 46 -10.362 22.049 7.447 318 H3* C 46 H3* C 46 -10.225 23.090 4.639 319 1H2* C 46 1H2* C 46 -7.848 23.349 4.851 320 2HO* C 46 2HO* C 46 -7.447 24.069 6.861 321 H1* C 46 H1* C 46 -7.389 20.866 6.020 322 1H4 C 46 H41 C 46 -8.485 19.365 -0.302 323 2H4 C 46 H42 C 46 -6.826 19.917 -0.260 324 H5 C 46 H5 C 46 -9.967 19.499 1.612 325 H6 C 46 H6 C 46 -10.155 20.198 3.942 326 H3T C 46 H3T C 46 -10.346 24.900 5.630 327 1H ARG 47 1H ARG 47 -2.122 -4.310 4.312 328 2H ARG 47 3H ARG 47 -1.217 -3.161 3.450 329 3H ARG 47 2H ARG 47 -2.807 -3.523 2.971 330 HA ARG 47 HA ARG 47 -2.192 -5.729 2.317 331 1HB ARG 47 2HB ARG 47 -0.527 -3.438 1.288 332 2HB ARG 47 1HB ARG 47 -0.319 -5.059 0.627 333 1HG ARG 47 2HG ARG 47 -2.664 -5.159 -0.007 334 2HG ARG 47 1HG ARG 47 -2.982 -3.615 0.787 335 1HD ARG 47 2HD ARG 47 -1.750 -2.399 -0.817 336 2HD ARG 47 1HD ARG 47 -0.913 -3.842 -1.395 337 HE ARG 47 HE ARG 47 -3.727 -4.125 -1.851 338 1HH1 ARG 47 1HH2 ARG 47 -0.978 -4.146 -3.554 339 2HH1 ARG 47 2HH2 ARG 47 -1.517 -3.180 -4.886 340 1HH2 ARG 47 1HH1 ARG 47 -4.397 -2.103 -3.277 341 2HH2 ARG 47 2HH1 ARG 47 -3.456 -2.014 -4.725 No H/Q in entry = 341 Start of MODEL 8 1 1H5* G 16 1H5* G 16 3.196 22.437 -5.906 2 2H5* G 16 2H5* G 16 1.432 22.345 -5.765 3 H4* G 16 H4* G 16 3.347 23.723 -3.893 4 H3* G 16 H3* G 16 1.833 21.142 -3.665 5 1H2* G 16 1H2* G 16 1.391 21.608 -1.353 6 2HO* G 16 2HO* G 16 3.012 22.565 -0.364 7 H1* G 16 H1* G 16 0.679 24.277 -1.716 8 H8 G 16 H8 G 16 -0.604 22.485 -4.712 9 H1 G 16 H1 G 16 -4.248 21.622 0.515 10 1H2 G 16 H21 G 16 -1.586 23.050 2.223 11 2H2 G 16 H22 G 16 -3.188 22.352 2.303 12 H5T G 16 H5T G 16 1.397 24.642 -5.960 13 1H5* G 17 1H5* G 17 4.204 18.636 0.323 14 2H5* G 17 2H5* G 17 2.669 18.422 -0.540 15 H4* G 17 H4* G 17 3.266 20.081 1.888 16 H3* G 17 H3* G 17 1.455 17.749 1.362 17 1H2* G 17 1H2* G 17 -0.162 18.672 2.891 18 2HO* G 17 2HO* G 17 1.703 20.769 3.410 19 H1* G 17 H1* G 17 -0.118 21.214 1.820 20 H8 G 17 H8 G 17 0.509 19.541 -1.287 21 H1 G 17 H1 G 17 -5.396 18.161 0.850 22 1H2 G 17 H21 G 17 -4.258 19.417 3.878 23 2H2 G 17 H22 G 17 -5.579 18.712 2.974 24 1H5* C 18 1H5* C 18 1.160 18.161 5.198 25 2H5* C 18 2H5* C 18 1.502 16.701 6.145 26 H4* C 18 H4* C 18 -0.647 17.548 6.751 27 H3* C 18 H3* C 18 -0.747 14.965 5.208 28 1H2* C 18 1H2* C 18 -3.136 14.990 5.478 29 2HO* C 18 2HO* C 18 -3.457 15.712 7.533 30 H1* C 18 H1* C 18 -3.427 17.701 4.834 31 1H4 C 18 H41 C 18 -2.631 14.715 -0.996 32 2H4 C 18 H42 C 18 -4.311 14.448 -0.591 33 H5 C 18 H5 C 18 -1.050 15.724 0.540 34 H6 C 18 H6 C 18 -0.765 16.677 2.766 35 1H5* C 19 1H5* C 19 -2.174 13.533 9.063 36 2H5* C 19 2H5* C 19 -1.870 11.790 9.185 37 H4* C 19 H4* C 19 -4.268 12.465 8.958 38 H3* C 19 H3* C 19 -3.073 10.517 6.989 39 1H2* C 19 1H2* C 19 -5.272 10.319 6.030 40 2HO* C 19 2HO* C 19 -6.176 10.605 8.362 41 H1* C 19 H1* C 19 -5.810 13.088 6.122 42 1H4 C 19 H41 C 19 -2.180 12.294 0.679 43 2H4 C 19 H42 C 19 -3.788 11.789 0.209 44 H5 C 19 H5 C 19 -1.585 12.830 2.970 45 H6 C 19 H6 C 19 -2.410 12.980 5.261 46 1H5* A 20 1H5* A 20 -6.841 8.834 7.810 47 2H5* A 20 2H5* A 20 -6.403 7.370 8.710 48 H4* A 20 H4* A 20 -7.985 6.629 7.203 49 H3* A 20 H3* A 20 -5.256 6.020 6.092 50 1H2* A 20 1H2* A 20 -6.324 5.041 4.178 51 2HO* A 20 2HO* A 20 -8.532 4.619 4.134 52 H1* A 20 H1* A 20 -8.251 7.068 3.883 53 H8 A 20 H8 A 20 -5.084 8.795 4.774 54 1H6 A 20 H61 A 20 -3.082 9.095 0.349 55 2H6 A 20 H62 A 20 -3.459 8.353 -1.189 56 H2 A 20 H2 A 20 -7.047 5.730 -0.526 57 1H5* G 21 1H5* G 21 -6.284 0.525 5.421 58 2H5* G 21 2H5* G 21 -5.314 1.746 4.573 59 H4* G 21 H4* G 21 -8.223 1.079 4.163 60 H3* G 21 H3* G 21 -5.782 0.575 2.493 61 1H2* G 21 1H2* G 21 -7.104 1.022 0.499 62 2HO* G 21 2HO* G 21 -9.285 1.325 2.326 63 H1* G 21 H1* G 21 -7.974 3.442 1.386 64 H8 G 21 H8 G 21 -4.961 3.400 3.381 65 H1 G 21 H1 G 21 -3.556 3.979 -2.859 66 1H2 G 21 H21 G 21 -6.806 2.888 -3.378 67 2H2 G 21 H22 G 21 -5.285 3.395 -4.082 68 1H5* A 22 1H5* A 22 -9.136 -0.045 -0.630 69 2H5* A 22 2H5* A 22 -9.261 -1.812 -0.715 70 H4* A 22 H4* A 22 -8.644 -1.030 -2.856 71 H3* A 22 H3* A 22 -6.344 -2.353 -1.431 72 1H2* A 22 1H2* A 22 -5.039 -2.005 -3.421 73 2HO* A 22 2HO* A 22 -5.938 -1.722 -5.344 74 H1* A 22 H1* A 22 -5.909 0.639 -3.813 75 H8 A 22 H8 A 22 -5.273 -0.469 -0.194 76 1H6 A 22 H61 A 22 -0.725 1.223 0.190 77 2H6 A 22 H62 A 22 0.399 1.906 -0.964 78 H2 A 22 H2 A 22 -1.683 1.951 -4.944 79 1H5* U 23 1H5* U 23 -7.851 -4.436 -5.459 80 2H5* U 23 2H5* U 23 -6.799 -5.829 -5.778 81 H4* U 23 H4* U 23 -6.693 -3.058 -6.830 82 H3* U 23 H3* U 23 -7.315 -5.336 -8.120 83 1H2* U 23 1H2* U 23 -5.227 -6.486 -7.760 84 2HO* U 23 2HO* U 23 -3.872 -5.904 -9.697 85 H1* U 23 H1* U 23 -3.729 -3.871 -8.321 86 H3 U 23 H3 U 23 0.110 -6.166 -7.703 87 H5 U 23 H5 U 23 -2.137 -7.048 -4.259 88 H6 U 23 H6 U 23 -4.005 -5.916 -5.279 89 1H5* U 25 1H5* U 25 -9.835 -1.586 -6.965 90 2H5* U 25 2H5* U 25 -10.264 -1.880 -8.662 91 H4* U 25 H4* U 25 -9.336 0.122 -9.379 92 H3* U 25 H3* U 25 -7.261 -0.104 -7.616 93 1H2* U 25 1H2* U 25 -8.510 0.646 -5.686 94 2HO* U 25 2HO* U 25 -6.831 2.143 -5.867 95 H1* U 25 H1* U 25 -9.813 2.657 -7.605 96 H3 U 25 H3 U 25 -12.998 4.327 -4.953 97 H5 U 25 H5 U 25 -11.565 1.062 -2.723 98 H6 U 25 H6 U 25 -10.127 0.520 -4.577 99 1H5* G 26 1H5* G 26 -5.763 -1.423 -11.025 100 2H5* G 26 2H5* G 26 -4.814 -1.984 -9.635 101 H4* G 26 H4* G 26 -4.096 -0.220 -11.842 102 H3* G 26 H3* G 26 -2.630 -2.133 -10.080 103 1H2* G 26 1H2* G 26 -0.582 -0.927 -10.446 104 2HO* G 26 2HO* G 26 -0.347 0.547 -12.044 105 H1* G 26 H1* G 26 -1.628 1.576 -9.958 106 H8 G 26 H8 G 26 -3.793 0.078 -7.613 107 H1 G 26 H1 G 26 2.291 -0.694 -5.704 108 1H2 G 26 H21 G 26 3.101 0.109 -8.979 109 2H2 G 26 H22 G 26 3.666 -0.327 -7.382 110 1H5* A 27 1H5* A 27 0.171 -1.832 -12.612 111 2H5* A 27 2H5* A 27 0.419 -3.370 -13.460 112 H4* A 27 H4* A 27 2.513 -2.694 -12.631 113 H3* A 27 H3* A 27 1.366 -4.942 -10.988 114 1H2* A 27 1H2* A 27 3.387 -4.907 -9.696 115 2HO* A 27 2HO* A 27 4.859 -4.631 -11.429 116 H1* A 27 H1* A 27 3.559 -2.088 -9.570 117 H8 A 27 H8 A 27 -0.007 -3.086 -9.055 118 1H6 A 27 H61 A 27 0.120 -3.944 -4.262 119 2H6 A 27 H62 A 27 1.420 -4.044 -3.098 120 H2 A 27 H2 A 27 5.244 -3.359 -5.346 121 1H5* G 28 1H5* G 28 5.834 -8.369 -11.878 122 2H5* G 28 2H5* G 28 4.548 -8.222 -10.662 123 H4* G 28 H4* G 28 7.065 -6.581 -10.898 124 H3* G 28 H3* G 28 6.233 -8.720 -8.967 125 1H2* G 28 1H2* G 28 7.213 -7.488 -7.166 126 2HO* G 28 2HO* G 28 9.136 -6.829 -8.101 127 H1* G 28 H1* G 28 6.343 -4.951 -7.997 128 H8 G 28 H8 G 28 3.275 -6.646 -8.624 129 H1 G 28 H1 G 28 4.550 -6.580 -2.325 130 1H2 G 28 H21 G 28 7.795 -5.842 -3.308 131 2H2 G 28 H22 G 28 6.683 -6.139 -1.991 132 1H5* C 29 1H5* C 29 11.062 -7.838 -6.840 133 2H5* C 29 2H5* C 29 11.235 -9.466 -7.525 134 H4* C 29 H4* C 29 11.344 -9.349 -5.040 135 H3* C 29 H3* C 29 9.305 -11.110 -6.380 136 1H2* C 29 1H2* C 29 8.533 -11.790 -4.232 137 2HO* C 29 2HO* C 29 10.545 -12.173 -3.262 138 H1* C 29 H1* C 29 8.888 -9.232 -2.983 139 1H4 C 29 H41 C 29 2.802 -9.695 -5.582 140 2H4 C 29 H42 C 29 2.614 -9.622 -3.846 141 H5 C 29 H5 C 29 4.962 -9.674 -6.676 142 H6 C 29 H6 C 29 7.373 -9.601 -6.325 143 1H5* C 30 1H5* C 30 9.305 -14.537 -7.822 144 2H5* C 30 2H5* C 30 8.558 -12.928 -7.872 145 H4* C 30 H4* C 30 7.203 -15.247 -7.712 146 H3* C 30 H3* C 30 6.341 -12.709 -7.858 147 1H2* C 30 1H2* C 30 6.613 -12.175 -5.516 148 2HO* C 30 2HO* C 30 4.033 -13.351 -5.810 149 H1* C 30 H1* C 30 5.443 -14.920 -4.827 150 1H4 C 30 H41 C 30 7.832 -12.313 0.680 151 2H4 C 30 H42 C 30 8.768 -13.791 0.632 152 H5 C 30 H5 C 30 6.426 -11.588 -1.158 153 H6 C 30 H6 C 30 5.651 -12.111 -3.401 154 1H5* U 31 1H5* U 31 3.821 -16.967 -7.757 155 2H5* U 31 2H5* U 31 5.385 -16.724 -6.955 156 H4* U 31 H4* U 31 4.702 -18.870 -8.961 157 H3* U 31 H3* U 31 3.953 -19.069 -6.388 158 1H2* U 31 1H2* U 31 6.129 -18.693 -5.404 159 2HO* U 31 2HO* U 31 5.964 -21.480 -5.988 160 H1* U 31 H1* U 31 7.336 -20.492 -7.568 161 H3 U 31 H3 U 31 11.495 -19.874 -6.053 162 H5 U 31 H5 U 31 9.756 -16.079 -5.544 163 H6 U 31 H6 U 31 7.680 -17.008 -6.342 164 1H5* G 32 1H5* G 32 0.439 -21.466 -6.461 165 2H5* G 32 2H5* G 32 0.583 -20.118 -5.316 166 H4* G 32 H4* G 32 1.466 -21.641 -3.628 167 H3* G 32 H3* G 32 2.237 -23.450 -5.420 168 1H2* G 32 1H2* G 32 0.048 -23.953 -6.327 169 2HO* G 32 2HO* G 32 -0.604 -25.938 -5.333 170 H1* G 32 H1* G 32 -1.074 -24.055 -3.486 171 H8 G 32 H8 G 32 -2.315 -21.438 -5.804 172 H1 G 32 H1 G 32 -5.836 -26.818 -5.950 173 1H2 G 32 H21 G 32 -3.203 -28.214 -4.170 174 2H2 G 32 H22 G 32 -4.771 -28.443 -4.910 175 1H5* G 33 1H5* G 33 2.597 -23.935 0.276 176 2H5* G 33 2H5* G 33 1.754 -24.687 -1.093 177 H4* G 33 H4* G 33 1.919 -21.796 -1.337 178 H3* G 33 H3* G 33 1.567 -22.271 1.299 179 1H2* G 33 1H2* G 33 -0.357 -23.729 1.061 180 2HO* G 33 2HO* G 33 -1.205 -21.026 1.244 181 H1* G 33 H1* G 33 -1.382 -21.786 -1.082 182 H8 G 33 H8 G 33 -1.117 -25.524 -0.092 183 H1 G 33 H1 G 33 -6.325 -23.838 -3.470 184 1H2 G 33 H21 G 33 -4.872 -20.687 -3.540 185 2H2 G 33 H22 G 33 -6.215 -21.705 -4.009 186 1H5* G 34 1H5* G 34 0.475 -20.446 4.015 187 2H5* G 34 2H5* G 34 -0.048 -19.305 2.761 188 H4* G 34 H4* G 34 1.243 -18.830 5.315 189 H3* G 34 H3* G 34 -0.880 -17.669 4.154 190 1H2* G 34 1H2* G 34 0.304 -16.648 2.307 191 2HO* G 34 2HO* G 34 -0.692 -14.994 3.747 192 H1* G 34 H1* G 34 2.526 -15.860 4.264 193 H8 G 34 H8 G 34 1.861 -14.405 1.511 194 H1 G 34 H1 G 34 6.752 -18.254 -0.108 195 1H2 G 34 H21 G 34 5.945 -19.977 2.795 196 2H2 G 34 H22 G 34 6.982 -19.853 1.392 197 1H5* A 35 1H5* A 35 -3.801 -15.074 5.818 198 2H5* A 35 2H5* A 35 -3.999 -15.373 4.080 199 H4* A 35 H4* A 35 -2.442 -13.170 5.416 200 H3* A 35 H3* A 35 -5.032 -12.928 4.951 201 1H2* A 35 1H2* A 35 -5.003 -13.744 2.661 202 2HO* A 35 2HO* A 35 -4.538 -10.936 2.436 203 H1* A 35 H1* A 35 -2.608 -11.936 2.075 204 H8 A 35 H8 A 35 -2.911 -15.756 1.888 205 1H6 A 35 H61 A 35 -2.508 -16.189 -2.940 206 2H6 A 35 H62 A 35 -2.438 -15.027 -4.247 207 H2 A 35 H2 A 35 -2.707 -10.949 -2.381 208 1H5* G 36 1H5* G 36 -1.034 -9.572 5.046 209 2H5* G 36 2H5* G 36 -1.498 -11.046 4.175 210 H4* G 36 H4* G 36 0.429 -11.514 6.313 211 H3* G 36 H3* G 36 1.160 -9.486 4.234 212 1H2* G 36 1H2* G 36 3.294 -10.554 3.941 213 2HO* G 36 2HO* G 36 2.592 -12.392 6.000 214 H1* G 36 H1* G 36 2.291 -13.129 3.751 215 H8 G 36 H8 G 36 -0.483 -12.103 2.028 216 H1 G 36 H1 G 36 4.655 -10.116 -1.285 217 1H2 G 36 H21 G 36 6.381 -10.617 1.682 218 2H2 G 36 H22 G 36 6.436 -10.113 0.006 219 1H5* C 37 1H5* C 37 4.553 -9.408 5.512 220 2H5* C 37 2H5* C 37 4.834 -7.973 6.518 221 H4* C 37 H4* C 37 6.637 -8.049 5.046 222 H3* C 37 H3* C 37 4.631 -5.992 4.182 223 1H2* C 37 1H2* C 37 5.967 -5.500 2.256 224 2HO* C 37 2HO* C 37 8.073 -5.881 2.199 225 H1* C 37 H1* C 37 6.552 -8.156 1.602 226 1H4 C 37 H41 C 37 0.403 -7.290 -0.615 227 2H4 C 37 H42 C 37 1.413 -6.536 -1.830 228 H5 C 37 H5 C 37 1.272 -8.127 1.485 229 H6 C 37 H6 C 37 3.278 -8.411 2.841 230 1H5* U 38 1H5* U 38 7.666 -1.577 3.874 231 2H5* U 38 2H5* U 38 6.121 -2.063 3.149 232 H4* U 38 H4* U 38 8.902 -2.362 2.063 233 H3* U 38 H3* U 38 6.459 -0.891 1.130 234 1H2* U 38 1H2* U 38 7.053 -1.373 -1.146 235 2HO* U 38 2HO* U 38 9.142 -1.381 -1.525 236 H1* U 38 H1* U 38 7.631 -4.055 -0.734 237 H3 U 38 H3 U 38 3.560 -3.581 -2.857 238 H5 U 38 H5 U 38 2.754 -3.738 1.268 239 H6 U 38 H6 U 38 5.118 -3.522 1.665 240 1H5* C 39 1H5* C 39 9.541 0.796 -1.173 241 2H5* C 39 2H5* C 39 9.213 2.502 -1.532 242 H4* C 39 H4* C 39 9.313 0.999 -3.516 243 H3* C 39 H3* C 39 6.878 2.688 -3.016 244 1H2* C 39 1H2* C 39 5.870 1.775 -4.969 245 2HO* C 39 2HO* C 39 7.051 1.190 -6.629 246 H1* C 39 H1* C 39 6.774 -0.874 -4.584 247 1H4 C 39 H41 C 39 1.322 -0.502 -0.916 248 2H4 C 39 H42 C 39 0.746 -0.830 -2.534 249 H5 C 39 H5 C 39 3.636 0.011 -0.420 250 H6 C 39 H6 C 39 5.868 0.267 -1.366 251 1H5* U 40 1H5* U 40 6.289 5.719 -7.375 252 2H5* U 40 2H5* U 40 5.496 5.541 -5.796 253 H4* U 40 H4* U 40 5.281 3.822 -8.241 254 H3* U 40 H3* U 40 3.294 5.367 -6.609 255 1H2* U 40 1H2* U 40 1.645 3.661 -7.041 256 2HO* U 40 2HO* U 40 1.821 2.290 -8.679 257 H1* U 40 H1* U 40 3.292 1.538 -6.394 258 H3 U 40 H3 U 40 0.308 2.726 -3.003 259 H5 U 40 H5 U 40 4.084 4.277 -2.019 260 H6 U 40 H6 U 40 4.810 3.723 -4.248 261 1H5* C 41 1H5* C 41 -0.248 5.823 -10.820 262 2H5* C 41 2H5* C 41 -0.492 6.812 -9.369 263 H4* C 41 H4* C 41 -1.821 4.407 -10.207 264 H3* C 41 H3* C 41 -2.304 6.469 -8.078 265 1H2* C 41 1H2* C 41 -3.881 4.980 -7.039 266 2HO* C 41 2HO* C 41 -4.858 3.481 -8.166 267 H1* C 41 H1* C 41 -2.161 2.813 -7.088 268 1H4 C 41 H41 C 41 0.670 6.389 -2.389 269 2H4 C 41 H42 C 41 -0.854 5.922 -1.663 270 H5 C 41 H5 C 41 1.173 6.036 -4.736 271 H6 C 41 H6 C 41 0.336 5.124 -6.837 272 1H5* U 42 1H5* U 42 -7.283 6.361 -9.874 273 2H5* U 42 2H5* U 42 -5.898 6.840 -8.873 274 H4* U 42 H4* U 42 -7.874 4.642 -8.266 275 H3* U 42 H3* U 42 -7.694 7.456 -7.227 276 1H2* U 42 1H2* U 42 -8.290 6.655 -5.044 277 2HO* U 42 2HO* U 42 -8.843 4.195 -6.379 278 H1* U 42 H1* U 42 -6.596 4.434 -5.088 279 H3 U 42 H3 U 42 -4.978 7.604 -2.177 280 H5 U 42 H5 U 42 -3.235 8.428 -5.912 281 H6 U 42 H6 U 42 -4.775 6.858 -6.895 282 1H5* G 43 1H5* G 43 -11.071 5.741 -5.391 283 2H5* G 43 2H5* G 43 -12.394 6.917 -5.488 284 H4* G 43 H4* G 43 -11.960 6.159 -3.201 285 H3* G 43 H3* G 43 -11.580 9.084 -3.791 286 1H2* G 43 1H2* G 43 -11.022 9.419 -1.494 287 2HO* G 43 2HO* G 43 -12.092 6.803 -1.095 288 H1* G 43 H1* G 43 -9.602 6.951 -1.197 289 H8 G 43 H8 G 43 -8.350 8.573 -4.272 290 H1 G 43 H1 G 43 -5.990 11.225 1.089 291 1H2 G 43 H21 G 43 -8.491 9.433 2.698 292 2H2 G 43 H22 G 43 -7.148 10.545 2.837 293 1H5* G 44 1H5* G 44 -14.907 11.729 -0.922 294 2H5* G 44 2H5* G 44 -13.255 11.993 -1.515 295 H4* G 44 H4* G 44 -14.120 10.988 1.187 296 H3* G 44 H3* G 44 -12.921 13.578 0.275 297 1H2* G 44 1H2* G 44 -11.571 13.662 2.255 298 2HO* G 44 2HO* G 44 -13.191 11.484 3.135 299 H1* G 44 H1* G 44 -10.782 10.988 2.197 300 H8 G 44 H8 G 44 -10.699 11.592 -1.352 301 H1 G 44 H1 G 44 -6.051 14.862 1.651 302 1H2 G 44 H21 G 44 -7.871 14.194 4.529 303 2H2 G 44 H22 G 44 -6.464 14.947 3.813 304 1H5* C 45 1H5* C 45 -14.054 17.409 3.144 305 2H5* C 45 2H5* C 45 -12.774 17.158 1.941 306 H4* C 45 H4* C 45 -12.626 16.872 4.930 307 H3* C 45 H3* C 45 -11.388 18.791 2.992 308 1H2* C 45 1H2* C 45 -9.367 18.805 4.296 309 2HO* C 45 2HO* C 45 -9.625 18.569 6.387 310 H1* C 45 H1* C 45 -9.184 16.054 4.547 311 1H4 C 45 H41 C 45 -7.673 16.944 -1.805 312 2H4 C 45 H42 C 45 -6.305 17.639 -0.967 313 H5 C 45 H5 C 45 -9.679 16.204 -0.662 314 H6 C 45 H6 C 45 -10.764 15.965 1.508 315 1H5* C 46 1H5* C 46 -10.347 20.499 6.327 316 2H5* C 46 2H5* C 46 -10.931 22.165 6.504 317 H4* C 46 H4* C 46 -8.607 22.221 6.843 318 H3* C 46 H3* C 46 -9.369 23.325 4.157 319 1H2* C 46 1H2* C 46 -7.054 23.737 3.707 320 2HO* C 46 2HO* C 46 -6.674 23.149 6.473 321 H1* C 46 H1* C 46 -6.122 21.297 4.755 322 1H4 C 46 H41 C 46 -8.329 19.828 -1.290 323 2H4 C 46 H42 C 46 -6.670 20.334 -1.515 324 H5 C 46 H5 C 46 -9.475 19.976 0.846 325 H6 C 46 H6 C 46 -9.251 20.635 3.186 326 H3T C 46 H3T C 46 -9.922 24.504 5.905 327 1H ARG 47 3H ARG 47 -0.113 -3.175 2.142 328 2H ARG 47 2H ARG 47 0.651 -4.321 1.148 329 3H ARG 47 1H ARG 47 -0.374 -3.151 0.465 330 HA ARG 47 HA ARG 47 -2.290 -4.106 1.512 331 1HB ARG 47 2HB ARG 47 -0.477 -5.713 -0.198 332 2HB ARG 47 1HB ARG 47 -1.761 -6.619 0.601 333 1HG ARG 47 2HG ARG 47 -2.886 -5.946 -1.306 334 2HG ARG 47 1HG ARG 47 -3.247 -4.580 -0.250 335 1HD ARG 47 2HD ARG 47 -1.717 -3.179 -1.308 336 2HD ARG 47 1HD ARG 47 -0.747 -4.526 -1.909 337 HE ARG 47 HE ARG 47 -3.116 -4.849 -3.257 338 1HH1 ARG 47 1HH1 ARG 47 -3.111 -1.780 -2.597 339 2HH1 ARG 47 2HH1 ARG 47 -2.551 -1.162 -4.113 340 1HH2 ARG 47 1HH2 ARG 47 -1.404 -4.230 -5.244 341 2HH2 ARG 47 2HH2 ARG 47 -1.606 -2.558 -5.625 No H/Q in entry = 341 Start of MODEL 9 1 1H5* G 16 1H5* G 16 5.573 16.579 -4.982 2 2H5* G 16 2H5* G 16 6.907 17.618 -5.508 3 H4* G 16 H4* G 16 7.516 18.035 -3.191 4 H3* G 16 H3* G 16 5.322 16.105 -2.512 5 1H2* G 16 1H2* G 16 4.674 17.489 -0.666 6 2HO* G 16 2HO* G 16 6.754 18.043 0.085 7 H1* G 16 H1* G 16 4.841 19.918 -2.032 8 H8 G 16 H8 G 16 3.524 17.477 -4.502 9 H1 G 16 H1 G 16 -0.912 19.464 -0.291 10 1H2 G 16 H21 G 16 1.788 20.765 1.459 11 2H2 G 16 H22 G 16 0.056 20.533 1.374 12 H5T G 16 H5T G 16 8.322 16.164 -4.374 13 1H5* G 17 1H5* G 17 5.737 14.440 2.170 14 2H5* G 17 2H5* G 17 4.459 14.604 0.949 15 H4* G 17 H4* G 17 5.219 16.581 3.093 16 H3* G 17 H3* G 17 2.891 14.712 2.829 17 1H2* G 17 1H2* G 17 1.435 16.405 3.725 18 2HO* G 17 2HO* G 17 3.817 17.920 4.166 19 H1* G 17 H1* G 17 2.365 18.451 2.110 20 H8 G 17 H8 G 17 2.797 15.947 -0.380 21 H1 G 17 H1 G 17 -3.448 16.618 0.993 22 1H2 G 17 H21 G 17 -2.331 18.269 3.832 23 2H2 G 17 H22 G 17 -3.694 17.703 2.892 24 1H5* C 18 1H5* C 18 1.978 16.325 6.277 25 2H5* C 18 2H5* C 18 1.917 15.086 7.545 26 H4* C 18 H4* C 18 -0.113 16.343 7.573 27 H3* C 18 H3* C 18 -0.428 13.512 6.607 28 1H2* C 18 1H2* C 18 -2.776 13.910 6.359 29 2HO* C 18 2HO* C 18 -2.568 15.371 8.424 30 H1* C 18 H1* C 18 -2.506 16.510 5.283 31 1H4 C 18 H41 C 18 -1.698 12.479 0.132 32 2H4 C 18 H42 C 18 -3.428 12.688 0.280 33 H5 C 18 H5 C 18 -0.122 13.334 1.768 34 H6 C 18 H6 C 18 0.104 14.571 3.858 35 1H5* C 19 1H5* C 19 -2.374 10.247 8.939 36 2H5* C 19 2H5* C 19 -2.239 10.004 7.186 37 H4* C 19 H4* C 19 -4.379 11.363 8.771 38 H3* C 19 H3* C 19 -4.328 9.107 6.809 39 1H2* C 19 1H2* C 19 -6.446 9.792 5.906 40 2HO* C 19 2HO* C 19 -7.104 10.518 8.190 41 H1* C 19 H1* C 19 -5.829 12.474 5.673 42 1H4 C 19 H41 C 19 -2.191 9.800 0.875 43 2H4 C 19 H42 C 19 -3.830 9.643 0.281 44 H5 C 19 H5 C 19 -1.667 10.560 3.118 45 H6 C 19 H6 C 19 -2.609 11.315 5.236 46 1H5* A 20 1H5* A 20 -8.180 8.876 7.652 47 2H5* A 20 2H5* A 20 -8.501 7.287 8.378 48 H4* A 20 H4* A 20 -9.989 7.560 6.560 49 H3* A 20 H3* A 20 -7.789 5.593 5.996 50 1H2* A 20 1H2* A 20 -8.685 5.249 3.809 51 2HO* A 20 2HO* A 20 -10.793 5.237 3.665 52 H1* A 20 H1* A 20 -9.332 7.958 3.319 53 H8 A 20 H8 A 20 -5.946 7.818 4.895 54 1H6 A 20 H61 A 20 -3.278 7.167 0.875 55 2H6 A 20 H62 A 20 -3.685 6.781 -0.783 56 H2 A 20 H2 A 20 -8.153 6.380 -0.972 57 1H5* G 21 1H5* G 21 -9.041 1.346 4.549 58 2H5* G 21 2H5* G 21 -8.029 2.750 4.153 59 H4* G 21 H4* G 21 -10.643 2.188 2.778 60 H3* G 21 H3* G 21 -7.974 0.982 2.125 61 1H2* G 21 1H2* G 21 -8.421 1.343 -0.221 62 2HO* G 21 2HO* G 21 -10.904 1.091 0.422 63 H1* G 21 H1* G 21 -9.168 3.978 0.072 64 H8 G 21 H8 G 21 -6.753 3.696 2.802 65 H1 G 21 H1 G 21 -3.889 3.602 -2.952 66 1H2 G 21 H21 G 21 -7.087 3.042 -4.181 67 2H2 G 21 H22 G 21 -5.385 3.245 -4.531 68 1H5* A 22 1H5* A 22 -10.466 -0.471 -0.823 69 2H5* A 22 2H5* A 22 -10.196 -2.216 -0.991 70 H4* A 22 H4* A 22 -9.878 -0.961 -3.086 71 H3* A 22 H3* A 22 -7.514 -2.457 -1.970 72 1H2* A 22 1H2* A 22 -6.286 -1.830 -3.934 73 2HO* A 22 2HO* A 22 -7.529 -1.850 -5.675 74 H1* A 22 H1* A 22 -7.174 0.835 -3.888 75 H8 A 22 H8 A 22 -6.536 -0.259 -0.352 76 1H6 A 22 H61 A 22 -1.797 0.798 -0.099 77 2H6 A 22 H62 A 22 -0.593 1.203 -1.302 78 H2 A 22 H2 A 22 -2.674 1.202 -5.282 79 1H5* U 23 1H5* U 23 -9.359 -6.164 -5.801 80 2H5* U 23 2H5* U 23 -8.514 -5.505 -4.387 81 H4* U 23 H4* U 23 -8.792 -3.443 -6.328 82 H3* U 23 H3* U 23 -8.743 -5.672 -7.869 83 1H2* U 23 1H2* U 23 -6.672 -6.572 -6.998 84 2HO* U 23 2HO* U 23 -4.989 -5.855 -8.469 85 H1* U 23 H1* U 23 -5.579 -3.708 -6.982 86 H3 U 23 H3 U 23 -1.602 -5.541 -5.839 87 H5 U 23 H5 U 23 -4.224 -6.743 -2.783 88 H6 U 23 H6 U 23 -6.045 -5.906 -4.123 89 1H5* U 25 1H5* U 25 -11.757 -1.674 -7.254 90 2H5* U 25 2H5* U 25 -11.658 -1.921 -9.008 91 H4* U 25 H4* U 25 -10.420 -0.039 -9.357 92 H3* U 25 H3* U 25 -8.774 -0.659 -7.267 93 1H2* U 25 1H2* U 25 -10.204 0.263 -5.546 94 2HO* U 25 2HO* U 25 -9.416 2.388 -5.119 95 H1* U 25 H1* U 25 -10.823 2.499 -7.552 96 H3 U 25 H3 U 25 -13.686 4.734 -4.954 97 H5 U 25 H5 U 25 -14.083 0.791 -3.550 98 H6 U 25 H6 U 25 -12.427 0.125 -5.168 99 1H5* G 26 1H5* G 26 -6.610 -2.480 -10.117 100 2H5* G 26 2H5* G 26 -6.112 -1.974 -8.491 101 H4* G 26 H4* G 26 -4.901 -1.026 -11.087 102 H3* G 26 H3* G 26 -4.028 -3.224 -9.244 103 1H2* G 26 1H2* G 26 -1.740 -2.528 -9.514 104 2HO* G 26 2HO* G 26 -2.715 -0.661 -11.443 105 H1* G 26 H1* G 26 -2.218 0.164 -9.122 106 H8 G 26 H8 G 26 -4.689 -1.655 -6.987 107 H1 G 26 H1 G 26 1.210 -1.364 -4.450 108 1H2 G 26 H21 G 26 2.152 -0.230 -7.594 109 2H2 G 26 H22 G 26 2.639 -0.639 -5.965 110 1H5* A 27 1H5* A 27 -0.415 -5.884 -11.552 111 2H5* A 27 2H5* A 27 -0.800 -5.319 -9.915 112 H4* A 27 H4* A 27 0.962 -3.871 -11.889 113 H3* A 27 H3* A 27 1.712 -5.836 -9.754 114 1H2* A 27 1H2* A 27 3.578 -4.451 -9.138 115 2HO* A 27 2HO* A 27 4.493 -3.377 -10.720 116 H1* A 27 H1* A 27 2.159 -2.074 -9.075 117 H8 A 27 H8 A 27 -0.441 -4.387 -7.953 118 1H6 A 27 H61 A 27 0.819 -4.966 -3.301 119 2H6 A 27 H62 A 27 2.242 -4.536 -2.378 120 H2 A 27 H2 A 27 5.096 -2.562 -5.228 121 1H5* G 28 1H5* G 28 5.223 -5.026 -11.802 122 2H5* G 28 2H5* G 28 6.236 -6.466 -12.024 123 H4* G 28 H4* G 28 7.394 -4.686 -10.816 124 H3* G 28 H3* G 28 6.947 -7.285 -9.375 125 1H2* G 28 1H2* G 28 8.079 -6.377 -7.470 126 2HO* G 28 2HO* G 28 9.513 -4.799 -7.641 127 H1* G 28 H1* G 28 6.863 -3.846 -7.591 128 H8 G 28 H8 G 28 4.231 -6.360 -8.374 129 H1 G 28 H1 G 28 5.532 -5.901 -2.097 130 1H2 G 28 H21 G 28 8.301 -4.077 -3.124 131 2H2 G 28 H22 G 28 7.383 -4.744 -1.793 132 1H5* C 29 1H5* C 29 12.023 -8.549 -8.016 133 2H5* C 29 2H5* C 29 10.437 -9.194 -7.551 134 H4* C 29 H4* C 29 12.028 -6.970 -6.347 135 H3* C 29 H3* C 29 10.782 -9.482 -5.281 136 1H2* C 29 1H2* C 29 10.371 -8.374 -3.182 137 2HO* C 29 2HO* C 29 11.837 -6.187 -4.293 138 H1* C 29 H1* C 29 9.271 -6.092 -4.293 139 1H4 C 29 H41 C 29 4.515 -10.527 -5.321 140 2H4 C 29 H42 C 29 4.437 -10.225 -3.600 141 H5 C 29 H5 C 29 6.279 -9.652 -6.734 142 H6 C 29 H6 C 29 8.325 -8.326 -6.778 143 1H5* C 30 1H5* C 30 12.501 -8.197 -1.960 144 2H5* C 30 2H5* C 30 13.951 -9.197 -1.748 145 H4* C 30 H4* C 30 12.738 -8.866 0.337 146 H3* C 30 H3* C 30 13.838 -11.234 -0.360 147 1H2* C 30 1H2* C 30 11.839 -12.240 -1.266 148 2HO* C 30 2HO* C 30 11.953 -12.705 1.531 149 H1* C 30 H1* C 30 10.277 -10.985 1.052 150 1H4 C 30 H41 C 30 5.925 -12.377 -3.750 151 2H4 C 30 H42 C 30 5.326 -13.132 -2.290 152 H5 C 30 H5 C 30 8.056 -11.226 -3.859 153 H6 C 30 H6 C 30 10.026 -10.552 -2.588 154 1H5* U 31 1H5* U 31 16.928 -12.274 2.544 155 2H5* U 31 2H5* U 31 17.103 -12.996 0.933 156 H4* U 31 H4* U 31 15.302 -13.704 3.172 157 H3* U 31 H3* U 31 17.331 -15.114 2.108 158 1H2* U 31 1H2* U 31 16.436 -15.311 -0.129 159 2HO* U 31 2HO* U 31 16.574 -17.464 1.049 160 H1* U 31 H1* U 31 13.676 -15.841 1.088 161 H3 U 31 H3 U 31 12.043 -16.341 -3.068 162 H5 U 31 H5 U 31 14.195 -12.737 -3.297 163 H6 U 31 H6 U 31 14.955 -13.132 -1.047 164 1H5* G 32 1H5* G 32 18.045 -18.988 4.393 165 2H5* G 32 2H5* G 32 17.670 -17.829 3.103 166 H4* G 32 H4* G 32 15.450 -18.535 2.946 167 H3* G 32 H3* G 32 15.140 -18.850 5.551 168 1H2* G 32 1H2* G 32 16.709 -20.686 5.827 169 2HO* G 32 2HO* G 32 15.354 -22.630 5.884 170 H1* G 32 H1* G 32 15.477 -22.072 3.396 171 H8 G 32 H8 G 32 19.044 -20.865 3.517 172 H1 G 32 H1 G 32 18.344 -27.126 4.808 173 1H2 G 32 H21 G 32 14.955 -26.404 4.930 174 2H2 G 32 H22 G 32 16.213 -27.609 5.066 175 1H5* G 33 1H5* G 33 13.386 -19.010 1.802 176 2H5* G 33 2H5* G 33 11.927 -18.209 1.191 177 H4* G 33 H4* G 33 12.081 -20.311 0.135 178 H3* G 33 H3* G 33 9.758 -19.669 1.387 179 1H2* G 33 1H2* G 33 10.187 -20.919 3.415 180 2HO* G 33 2HO* G 33 9.226 -23.099 3.012 181 H1* G 33 H1* G 33 11.373 -23.116 1.632 182 H8 G 33 H8 G 33 11.887 -21.240 4.989 183 H1 G 33 H1 G 33 13.224 -27.530 5.001 184 1H2 G 33 H21 G 33 12.394 -27.391 1.634 185 2H2 G 33 H22 G 33 12.927 -28.367 2.985 186 1H5* G 34 1H5* G 34 5.373 -21.798 0.911 187 2H5* G 34 2H5* G 34 5.762 -20.435 -0.157 188 H4* G 34 H4* G 34 6.085 -20.580 2.837 189 H3* G 34 H3* G 34 3.761 -19.931 1.671 190 1H2* G 34 1H2* G 34 4.643 -18.192 0.226 191 2HO* G 34 2HO* G 34 4.119 -16.196 1.267 192 H1* G 34 H1* G 34 6.283 -17.201 2.619 193 H8 G 34 H8 G 34 5.382 -16.573 -0.864 194 H1 G 34 H1 G 34 11.475 -14.940 0.373 195 1H2 G 34 H21 G 34 11.031 -16.730 3.311 196 2H2 G 34 H22 G 34 12.101 -15.772 2.313 197 1H5* A 35 1H5* A 35 1.716 -17.117 5.594 198 2H5* A 35 2H5* A 35 3.139 -17.078 4.534 199 H4* A 35 H4* A 35 3.209 -17.407 7.533 200 H3* A 35 H3* A 35 3.454 -14.910 5.879 201 1H2* A 35 1H2* A 35 5.186 -14.150 7.353 202 2HO* A 35 2HO* A 35 4.505 -16.381 9.002 203 H1* A 35 H1* A 35 6.498 -16.631 7.542 204 H8 A 35 H8 A 35 5.175 -15.762 4.067 205 1H6 A 35 H61 A 35 9.226 -13.690 2.326 206 2H6 A 35 H62 A 35 10.757 -13.258 3.054 207 H2 A 35 H2 A 35 10.522 -14.420 7.385 208 1H5* G 36 1H5* G 36 2.140 -11.120 6.339 209 2H5* G 36 2H5* G 36 1.951 -11.624 4.649 210 H4* G 36 H4* G 36 4.332 -12.304 6.366 211 H3* G 36 H3* G 36 3.902 -9.879 4.661 212 1H2* G 36 1H2* G 36 6.154 -10.062 3.837 213 2HO* G 36 2HO* G 36 7.669 -11.160 4.885 214 H1* G 36 H1* G 36 6.016 -12.766 3.267 215 H8 G 36 H8 G 36 2.681 -12.396 2.331 216 H1 G 36 H1 G 36 6.293 -8.657 -1.449 217 1H2 G 36 H21 G 36 8.742 -9.113 0.966 218 2H2 G 36 H22 G 36 8.291 -8.388 -0.561 219 1H5* C 37 1H5* C 37 7.373 -8.940 5.668 220 2H5* C 37 2H5* C 37 7.417 -7.502 6.706 221 H4* C 37 H4* C 37 8.934 -7.154 4.924 222 H3* C 37 H3* C 37 6.436 -5.501 4.674 223 1H2* C 37 1H2* C 37 7.292 -4.574 2.647 224 2HO* C 37 2HO* C 37 9.399 -4.143 3.116 225 H1* C 37 H1* C 37 8.409 -6.988 1.669 226 1H4 C 37 H41 C 37 2.072 -7.132 -0.156 227 2H4 C 37 H42 C 37 2.895 -6.257 -1.428 228 H5 C 37 H5 C 37 3.169 -7.817 1.898 229 H6 C 37 H6 C 37 5.274 -7.808 3.132 230 1H5* U 38 1H5* U 38 7.634 -0.713 4.078 231 2H5* U 38 2H5* U 38 6.523 -1.951 3.459 232 H4* U 38 H4* U 38 9.177 -1.249 2.211 233 H3* U 38 H3* U 38 6.468 -0.092 1.643 234 1H2* U 38 1H2* U 38 6.944 -0.179 -0.710 235 2HO* U 38 2HO* U 38 9.591 -0.885 0.094 236 H1* U 38 H1* U 38 7.973 -2.764 -0.698 237 H3 U 38 H3 U 38 3.738 -2.696 -2.535 238 H5 U 38 H5 U 38 3.247 -3.461 1.573 239 H6 U 38 H6 U 38 5.580 -2.949 1.870 240 1H5* C 39 1H5* C 39 7.754 4.161 -1.403 241 2H5* C 39 2H5* C 39 6.281 3.226 -1.077 242 H4* C 39 H4* C 39 8.435 2.690 -3.104 243 H3* C 39 H3* C 39 5.541 3.444 -3.341 244 1H2* C 39 1H2* C 39 5.353 2.033 -5.281 245 2HO* C 39 2HO* C 39 7.374 2.437 -6.240 246 H1* C 39 H1* C 39 6.594 -0.159 -4.144 247 1H4 C 39 H41 C 39 0.808 -0.117 -1.012 248 2H4 C 39 H42 C 39 0.395 -0.625 -2.634 249 H5 C 39 H5 C 39 3.014 0.672 -0.400 250 H6 C 39 H6 C 39 5.272 1.117 -1.213 251 1H5* U 40 1H5* U 40 6.299 4.560 -6.987 252 2H5* U 40 2H5* U 40 5.428 6.035 -7.455 253 H4* U 40 H4* U 40 4.557 3.982 -8.509 254 H3* U 40 H3* U 40 2.705 5.619 -6.792 255 1H2* U 40 1H2* U 40 0.953 4.056 -7.299 256 2HO* U 40 2HO* U 40 0.970 3.195 -9.228 257 H1* U 40 H1* U 40 2.537 1.760 -6.985 258 H3 U 40 H3 U 40 -0.580 2.135 -3.584 259 H5 U 40 H5 U 40 2.951 3.957 -2.219 260 H6 U 40 H6 U 40 3.813 3.798 -4.461 261 1H5* C 41 1H5* C 41 0.622 4.926 -10.310 262 2H5* C 41 2H5* C 41 -0.330 6.339 -10.809 263 H4* C 41 H4* C 41 -1.735 4.389 -10.491 264 H3* C 41 H3* C 41 -2.203 6.667 -8.578 265 1H2* C 41 1H2* C 41 -4.005 5.386 -7.631 266 2HO* C 41 2HO* C 41 -4.262 4.434 -10.034 267 H1* C 41 H1* C 41 -2.590 2.956 -7.599 268 1H4 C 41 H41 C 41 -0.398 6.163 -2.275 269 2H4 C 41 H42 C 41 -1.857 5.354 -1.751 270 H5 C 41 H5 C 41 0.313 6.228 -4.592 271 H6 C 41 H6 C 41 -0.231 5.526 -6.862 272 1H5* U 42 1H5* U 42 -5.993 5.437 -10.079 273 2H5* U 42 2H5* U 42 -6.937 6.886 -10.472 274 H4* U 42 H4* U 42 -8.200 5.435 -9.031 275 H3* U 42 H3* U 42 -7.344 8.019 -7.737 276 1H2* U 42 1H2* U 42 -8.619 7.339 -5.809 277 2HO* U 42 2HO* U 42 -10.171 6.183 -7.486 278 H1* U 42 H1* U 42 -7.679 4.687 -5.844 279 H3 U 42 H3 U 42 -5.807 6.633 -2.181 280 H5 U 42 H5 U 42 -3.373 7.797 -5.403 281 H6 U 42 H6 U 42 -5.033 6.885 -6.889 282 1H5* G 43 1H5* G 43 -11.415 7.670 -6.852 283 2H5* G 43 2H5* G 43 -12.185 9.242 -7.134 284 H4* G 43 H4* G 43 -12.659 8.505 -4.907 285 H3* G 43 H3* G 43 -10.793 10.866 -5.033 286 1H2* G 43 1H2* G 43 -10.829 10.902 -2.630 287 2HO* G 43 2HO* G 43 -12.596 10.300 -1.642 288 H1* G 43 H1* G 43 -10.615 8.104 -2.340 289 H8 G 43 H8 G 43 -8.327 9.111 -5.099 290 H1 G 43 H1 G 43 -5.952 10.329 0.751 291 1H2 G 43 H21 G 43 -9.197 9.746 1.840 292 2H2 G 43 H22 G 43 -7.550 10.165 2.260 293 1H5* G 44 1H5* G 44 -13.907 11.793 -2.251 294 2H5* G 44 2H5* G 44 -14.327 13.509 -2.411 295 H4* G 44 H4* G 44 -13.709 12.891 -0.124 296 H3* G 44 H3* G 44 -11.994 14.926 -1.527 297 1H2* G 44 1H2* G 44 -10.663 15.095 0.445 298 2HO* G 44 2HO* G 44 -12.787 13.688 1.731 299 H1* G 44 H1* G 44 -10.801 12.319 1.114 300 H8 G 44 H8 G 44 -9.941 12.686 -2.493 301 H1 G 44 H1 G 44 -4.935 13.584 1.441 302 1H2 G 44 H21 G 44 -7.335 13.745 3.942 303 2H2 G 44 H22 G 44 -5.641 13.820 3.515 304 1H5* C 45 1H5* C 45 -11.722 19.149 0.934 305 2H5* C 45 2H5* C 45 -10.668 18.059 0.012 306 H4* C 45 H4* C 45 -10.934 18.169 3.016 307 H3* C 45 H3* C 45 -8.900 19.410 1.195 308 1H2* C 45 1H2* C 45 -7.161 18.818 2.747 309 2HO* C 45 2HO* C 45 -7.653 18.755 4.801 310 H1* C 45 H1* C 45 -8.009 16.204 3.135 311 1H4 C 45 H41 C 45 -5.410 15.984 -2.917 312 2H4 C 45 H42 C 45 -4.015 16.101 -1.869 313 H5 C 45 H5 C 45 -7.683 16.201 -2.112 314 H6 C 45 H6 C 45 -9.075 16.587 -0.147 315 1H5* C 46 1H5* C 46 -7.664 20.937 4.625 316 2H5* C 46 2H5* C 46 -7.777 22.707 4.633 317 H4* C 46 H4* C 46 -5.598 22.212 5.305 318 H3* C 46 H3* C 46 -5.652 23.114 2.441 319 1H2* C 46 1H2* C 46 -3.278 22.822 2.335 320 2HO* C 46 2HO* C 46 -2.743 23.694 4.369 321 H1* C 46 H1* C 46 -3.224 20.383 3.739 322 1H4 C 46 H41 C 46 -4.973 18.760 -2.415 323 2H4 C 46 H42 C 46 -3.224 18.751 -2.413 324 H5 C 46 H5 C 46 -6.290 19.515 -0.522 325 H6 C 46 H6 C 46 -6.186 20.406 1.748 326 H3T C 46 H3T C 46 -4.938 24.931 3.346 327 1H ARG 47 3H ARG 47 -0.513 -6.513 2.740 328 2H ARG 47 2H ARG 47 -2.072 -7.151 2.519 329 3H ARG 47 1H ARG 47 -0.767 -7.764 1.621 330 HA ARG 47 HA ARG 47 -2.123 -6.318 0.250 331 1HB ARG 47 2HB ARG 47 -2.272 -4.822 2.640 332 2HB ARG 47 1HB ARG 47 -1.377 -3.815 1.502 333 1HG ARG 47 2HG ARG 47 -3.834 -5.214 0.514 334 2HG ARG 47 1HG ARG 47 -4.041 -3.795 1.543 335 1HD ARG 47 2HD ARG 47 -2.419 -2.591 -0.009 336 2HD ARG 47 1HD ARG 47 -2.587 -3.967 -1.102 337 HE ARG 47 HE ARG 47 -4.814 -2.139 -0.327 338 1HH1 ARG 47 1HH2 ARG 47 -6.267 -4.364 -1.066 339 2HH1 ARG 47 2HH2 ARG 47 -6.274 -4.398 -2.796 340 1HH2 ARG 47 1HH1 ARG 47 -3.527 -2.288 -3.104 341 2HH2 ARG 47 2HH1 ARG 47 -4.698 -3.237 -3.956 No H/Q in entry = 341 Start of MODEL 10 1 1H5* G 16 1H5* G 16 3.577 21.649 -4.956 2 2H5* G 16 2H5* G 16 1.828 21.374 -4.895 3 H4* G 16 H4* G 16 3.487 23.037 -3.010 4 H3* G 16 H3* G 16 2.219 20.333 -2.714 5 1H2* G 16 1H2* G 16 1.616 20.872 -0.453 6 2HO* G 16 2HO* G 16 3.513 21.977 0.160 7 H1* G 16 H1* G 16 0.641 23.416 -1.010 8 H8 G 16 H8 G 16 -0.215 21.307 -3.965 9 H1 G 16 H1 G 16 -4.159 20.424 1.036 10 1H2 G 16 H21 G 16 -1.798 22.242 2.816 11 2H2 G 16 H22 G 16 -3.324 21.386 2.833 12 H5T G 16 H5T G 16 2.049 23.945 -4.902 13 1H5* G 17 1H5* G 17 4.814 18.455 1.639 14 2H5* G 17 2H5* G 17 3.388 17.920 0.725 15 H4* G 17 H4* G 17 3.580 19.845 3.010 16 H3* G 17 H3* G 17 2.067 17.299 2.543 17 1H2* G 17 1H2* G 17 0.241 18.152 3.860 18 2HO* G 17 2HO* G 17 0.449 19.858 5.190 19 H1* G 17 H1* G 17 0.141 20.623 2.619 20 H8 G 17 H8 G 17 1.107 18.806 -0.316 21 H1 G 17 H1 G 17 -4.780 17.058 1.591 22 1H2 G 17 H21 G 17 -3.924 18.601 4.580 23 2H2 G 17 H22 G 17 -5.128 17.723 3.663 24 1H5* C 18 1H5* C 18 1.076 17.961 6.317 25 2H5* C 18 2H5* C 18 1.640 16.607 7.315 26 H4* C 18 H4* C 18 -0.680 17.002 7.746 27 H3* C 18 H3* C 18 -0.110 14.438 6.279 28 1H2* C 18 1H2* C 18 -2.453 13.962 6.303 29 2HO* C 18 2HO* C 18 -3.250 14.462 8.237 30 H1* C 18 H1* C 18 -3.284 16.628 5.789 31 1H4 C 18 H41 C 18 -2.019 13.918 -0.102 32 2H4 C 18 H42 C 18 -3.720 13.636 0.194 33 H5 C 18 H5 C 18 -0.539 14.901 1.550 34 H6 C 18 H6 C 18 -0.397 15.803 3.813 35 1H5* C 19 1H5* C 19 -2.005 10.568 8.758 36 2H5* C 19 2H5* C 19 -1.901 11.185 7.096 37 H4* C 19 H4* C 19 -4.249 11.479 8.968 38 H3* C 19 H3* C 19 -3.760 9.519 6.746 39 1H2* C 19 1H2* C 19 -6.069 9.731 6.093 40 2HO* C 19 2HO* C 19 -7.582 10.628 7.380 41 H1* C 19 H1* C 19 -6.110 12.502 6.162 42 1H4 C 19 H41 C 19 -2.569 11.169 0.753 43 2H4 C 19 H42 C 19 -4.224 10.883 0.268 44 H5 C 19 H5 C 19 -1.931 11.652 3.042 45 H6 C 19 H6 C 19 -2.753 11.947 5.320 46 1H5* A 20 1H5* A 20 -7.233 8.095 8.214 47 2H5* A 20 2H5* A 20 -7.143 6.341 8.465 48 H4* A 20 H4* A 20 -8.964 6.916 6.982 49 H3* A 20 H3* A 20 -6.717 5.342 5.746 50 1H2* A 20 1H2* A 20 -7.946 5.326 3.688 51 2HO* A 20 2HO* A 20 -10.061 5.342 3.728 52 H1* A 20 H1* A 20 -8.762 8.020 3.844 53 H8 A 20 H8 A 20 -5.290 8.297 4.893 54 1H6 A 20 H61 A 20 -3.047 8.084 0.575 55 2H6 A 20 H62 A 20 -3.573 7.606 -1.024 56 H2 A 20 H2 A 20 -7.881 6.388 -0.673 57 1H5* G 21 1H5* G 21 -10.292 3.434 4.641 58 2H5* G 21 2H5* G 21 -10.076 1.674 4.619 59 H4* G 21 H4* G 21 -10.833 2.609 2.468 60 H3* G 21 H3* G 21 -8.218 1.122 2.543 61 1H2* G 21 1H2* G 21 -8.046 1.453 0.169 62 2HO* G 21 2HO* G 21 -10.027 1.189 -0.678 63 H1* G 21 H1* G 21 -8.855 4.144 0.230 64 H8 G 21 H8 G 21 -6.680 3.659 3.195 65 H1 G 21 H1 G 21 -3.388 4.091 -2.310 66 1H2 G 21 H21 G 21 -6.480 3.641 -3.820 67 2H2 G 21 H22 G 21 -4.758 3.875 -4.022 68 1H5* A 22 1H5* A 22 -8.765 -2.588 -1.047 69 2H5* A 22 2H5* A 22 -7.402 -1.673 -0.376 70 H4* A 22 H4* A 22 -9.080 -0.884 -2.752 71 H3* A 22 H3* A 22 -6.396 -2.217 -2.589 72 1H2* A 22 1H2* A 22 -5.584 -0.872 -4.391 73 2HO* A 22 2HO* A 22 -6.888 0.226 -5.741 74 H1* A 22 H1* A 22 -6.602 1.529 -3.427 75 H8 A 22 H8 A 22 -5.776 0.247 -0.202 76 1H6 A 22 H61 A 22 -0.938 0.712 -0.159 77 2H6 A 22 H62 A 22 0.255 0.952 -1.416 78 H2 A 22 H2 A 22 -1.976 1.174 -5.306 79 1H5* U 23 1H5* U 23 -8.825 -5.560 -6.246 80 2H5* U 23 2H5* U 23 -7.830 -4.871 -4.948 81 H4* U 23 H4* U 23 -8.164 -2.985 -7.100 82 H3* U 23 H3* U 23 -8.174 -5.363 -8.351 83 1H2* U 23 1H2* U 23 -6.179 -6.257 -7.312 84 2HO* U 23 2HO* U 23 -4.744 -6.321 -8.932 85 H1* U 23 H1* U 23 -4.855 -3.519 -7.676 86 H3 U 23 H3 U 23 -1.202 -5.833 -6.190 87 H5 U 23 H5 U 23 -3.893 -5.819 -2.960 88 H6 U 23 H6 U 23 -5.550 -4.891 -4.440 89 1H5* U 25 1H5* U 25 -10.435 -1.005 -8.117 90 2H5* U 25 2H5* U 25 -10.480 -1.107 -9.889 91 H4* U 25 H4* U 25 -9.067 0.766 -10.129 92 H3* U 25 H3* U 25 -7.771 0.204 -7.794 93 1H2* U 25 1H2* U 25 -9.529 1.017 -6.344 94 2HO* U 25 2HO* U 25 -8.960 3.257 -5.861 95 H1* U 25 H1* U 25 -9.882 3.256 -8.413 96 H3 U 25 H3 U 25 -13.477 5.260 -6.684 97 H5 U 25 H5 U 25 -13.495 1.534 -4.736 98 H6 U 25 H6 U 25 -11.561 0.925 -6.036 99 1H5* G 26 1H5* G 26 -6.068 -1.918 -10.490 100 2H5* G 26 2H5* G 26 -5.367 -1.326 -8.973 101 H4* G 26 H4* G 26 -4.399 -0.650 -11.749 102 H3* G 26 H3* G 26 -3.450 -2.764 -9.845 103 1H2* G 26 1H2* G 26 -1.170 -2.234 -10.404 104 2HO* G 26 2HO* G 26 -1.232 -1.843 -12.581 105 H1* G 26 H1* G 26 -1.452 0.504 -10.174 106 H8 G 26 H8 G 26 -3.783 -0.998 -7.665 107 H1 G 26 H1 G 26 2.351 -0.887 -5.758 108 1H2 G 26 H21 G 26 3.036 -0.075 -9.061 109 2H2 G 26 H22 G 26 3.661 -0.385 -7.457 110 1H5* A 27 1H5* A 27 -0.394 -5.915 -12.430 111 2H5* A 27 2H5* A 27 -0.626 -5.532 -10.713 112 H4* A 27 H4* A 27 1.304 -4.283 -12.655 113 H3* A 27 H3* A 27 1.676 -6.101 -10.302 114 1H2* A 27 1H2* A 27 3.667 -4.908 -9.685 115 2HO* A 27 2HO* A 27 4.512 -4.550 -11.775 116 H1* A 27 H1* A 27 2.579 -2.371 -9.967 117 H8 A 27 H8 A 27 -0.364 -4.176 -8.774 118 1H6 A 27 H61 A 27 0.574 -4.343 -4.008 119 2H6 A 27 H62 A 27 2.006 -4.025 -3.055 120 H2 A 27 H2 A 27 5.252 -2.848 -5.925 121 1H5* G 28 1H5* G 28 6.260 -8.536 -11.193 122 2H5* G 28 2H5* G 28 5.156 -8.717 -9.816 123 H4* G 28 H4* G 28 7.557 -7.015 -10.143 124 H3* G 28 H3* G 28 6.426 -8.715 -7.945 125 1H2* G 28 1H2* G 28 7.483 -7.297 -6.316 126 2HO* G 28 2HO* G 28 8.640 -5.837 -8.475 127 H1* G 28 H1* G 28 6.655 -4.909 -7.452 128 H8 G 28 H8 G 28 3.640 -6.517 -8.305 129 H1 G 28 H1 G 28 4.287 -6.464 -1.908 130 1H2 G 28 H21 G 28 7.628 -5.796 -2.568 131 2H2 G 28 H22 G 28 6.386 -6.072 -1.366 132 1H5* C 29 1H5* C 29 8.997 -13.128 -8.180 133 2H5* C 29 2H5* C 29 7.744 -12.004 -7.620 134 H4* C 29 H4* C 29 10.640 -12.013 -6.781 135 H3* C 29 H3* C 29 8.218 -13.159 -5.438 136 1H2* C 29 1H2* C 29 9.031 -12.371 -3.323 137 2HO* C 29 2HO* C 29 11.411 -11.843 -4.784 138 H1* C 29 H1* C 29 9.678 -9.816 -4.198 139 1H4 C 29 H41 C 29 3.217 -9.048 -4.033 140 2H4 C 29 H42 C 29 3.501 -9.635 -2.412 141 H5 C 29 H5 C 29 4.889 -9.109 -5.777 142 H6 C 29 H6 C 29 7.206 -9.664 -6.288 143 1H5* C 30 1H5* C 30 9.655 -15.279 -1.479 144 2H5* C 30 2H5* C 30 9.141 -13.633 -1.888 145 H4* C 30 H4* C 30 11.860 -14.327 -0.799 146 H3* C 30 H3* C 30 9.667 -14.598 0.799 147 1H2* C 30 1H2* C 30 8.916 -12.305 0.575 148 2HO* C 30 2HO* C 30 9.333 -11.419 2.517 149 H1* C 30 H1* C 30 11.877 -11.548 0.717 150 1H4 C 30 H41 C 30 8.886 -6.155 -1.671 151 2H4 C 30 H42 C 30 9.287 -5.751 -0.016 152 H5 C 30 H5 C 30 9.128 -8.395 -2.577 153 H6 C 30 H6 C 30 10.056 -10.617 -2.147 154 1H5* U 31 1H5* U 31 14.437 -14.592 4.024 155 2H5* U 31 2H5* U 31 13.308 -13.516 3.177 156 H4* U 31 H4* U 31 14.121 -15.825 1.592 157 H3* U 31 H3* U 31 16.312 -15.004 2.964 158 1H2* U 31 1H2* U 31 16.238 -12.692 2.260 159 2HO* U 31 2HO* U 31 17.596 -14.106 0.187 160 H1* U 31 H1* U 31 15.450 -13.700 -0.526 161 H3 U 31 H3 U 31 15.625 -9.476 -2.053 162 H5 U 31 H5 U 31 13.314 -9.148 1.443 163 H6 U 31 H6 U 31 13.729 -11.486 1.850 164 1H5* G 32 1H5* G 32 16.236 -16.530 4.725 165 2H5* G 32 2H5* G 32 17.221 -17.964 4.370 166 H4* G 32 H4* G 32 14.344 -17.823 5.225 167 H3* G 32 H3* G 32 16.324 -18.009 6.956 168 1H2* G 32 1H2* G 32 17.556 -19.784 5.856 169 2HO* G 32 2HO* G 32 16.968 -21.753 7.015 170 H1* G 32 H1* G 32 14.974 -21.364 5.466 171 H8 G 32 H8 G 32 17.147 -19.902 2.717 172 H1 G 32 H1 G 32 17.924 -26.210 3.699 173 1H2 G 32 H21 G 32 15.932 -25.699 6.496 174 2H2 G 32 H22 G 32 16.847 -26.825 5.520 175 1H5* G 33 1H5* G 33 10.870 -17.934 7.484 176 2H5* G 33 2H5* G 33 11.963 -19.179 6.843 177 H4* G 33 H4* G 33 11.252 -16.697 5.309 178 H3* G 33 H3* G 33 9.211 -18.347 5.866 179 1H2* G 33 1H2* G 33 10.263 -20.389 5.095 180 2HO* G 33 2HO* G 33 8.320 -20.005 3.837 181 H1* G 33 H1* G 33 11.312 -18.832 2.674 182 H8 G 33 H8 G 33 11.927 -21.675 5.197 183 H1 G 33 H1 G 33 15.336 -21.973 -0.249 184 1H2 G 33 H21 G 33 13.946 -18.862 -0.916 185 2H2 G 33 H22 G 33 15.006 -20.151 -1.444 186 1H5* G 34 1H5* G 34 7.116 -14.178 5.082 187 2H5* G 34 2H5* G 34 6.556 -15.726 5.742 188 H4* G 34 H4* G 34 4.685 -14.299 5.272 189 H3* G 34 H3* G 34 4.611 -16.881 4.543 190 1H2* G 34 1H2* G 34 5.440 -16.550 2.279 191 2HO* G 34 2HO* G 34 2.621 -16.132 2.093 192 H1* G 34 H1* G 34 3.584 -14.125 2.065 193 H8 G 34 H8 G 34 7.345 -14.215 1.685 194 H1 G 34 H1 G 34 4.117 -13.666 -3.847 195 1H2 G 34 H21 G 34 1.312 -14.296 -1.902 196 2H2 G 34 H22 G 34 1.963 -13.968 -3.492 197 1H5* A 35 1H5* A 35 0.388 -14.680 7.324 198 2H5* A 35 2H5* A 35 -0.981 -15.179 6.315 199 H4* A 35 H4* A 35 0.931 -12.991 5.980 200 H3* A 35 H3* A 35 -1.931 -13.481 5.307 201 1H2* A 35 1H2* A 35 -1.841 -11.987 3.425 202 2HO* A 35 2HO* A 35 -0.226 -10.600 3.083 203 H1* A 35 H1* A 35 0.355 -13.157 2.303 204 H8 A 35 H8 A 35 -0.252 -16.300 3.446 205 1H6 A 35 H61 A 35 -4.429 -17.633 1.337 206 2H6 A 35 H62 A 35 -5.714 -16.743 0.552 207 H2 A 35 H2 A 35 -4.576 -12.399 0.709 208 1H5* G 36 1H5* G 36 1.875 -12.178 7.634 209 2H5* G 36 2H5* G 36 1.792 -10.471 8.108 210 H4* G 36 H4* G 36 4.065 -11.027 7.730 211 H3* G 36 H3* G 36 2.923 -9.270 5.569 212 1H2* G 36 1H2* G 36 5.090 -9.252 4.548 213 2HO* G 36 2HO* G 36 6.909 -9.744 5.629 214 H1* G 36 H1* G 36 5.601 -11.995 4.963 215 H8 G 36 H8 G 36 2.137 -12.046 3.899 216 H1 G 36 H1 G 36 6.092 -10.631 -0.954 217 1H2 G 36 H21 G 36 8.470 -10.185 1.506 218 2H2 G 36 H22 G 36 8.089 -10.204 -0.206 219 1H5* C 37 1H5* C 37 6.607 -7.627 6.570 220 2H5* C 37 2H5* C 37 6.525 -5.857 6.502 221 H4* C 37 H4* C 37 8.204 -6.890 4.986 222 H3* C 37 H3* C 37 6.068 -5.105 3.842 223 1H2* C 37 1H2* C 37 7.066 -5.409 1.685 224 2HO* C 37 2HO* C 37 9.290 -5.557 3.036 225 H1* C 37 H1* C 37 7.606 -8.171 2.029 226 1H4 C 37 H41 C 37 1.333 -7.691 -0.018 227 2H4 C 37 H42 C 37 2.293 -7.864 -1.468 228 H5 C 37 H5 C 37 2.311 -7.485 2.196 229 H6 C 37 H6 C 37 4.405 -7.368 3.444 230 1H5* U 38 1H5* U 38 9.738 -3.833 2.169 231 2H5* U 38 2H5* U 38 9.924 -2.115 2.572 232 H4* U 38 H4* U 38 10.425 -2.397 0.268 233 H3* U 38 H3* U 38 7.798 -1.012 0.750 234 1H2* U 38 1H2* U 38 7.524 -0.820 -1.620 235 2HO* U 38 2HO* U 38 10.257 -1.624 -1.738 236 H1* U 38 H1* U 38 8.444 -3.419 -2.216 237 H3 U 38 H3 U 38 3.994 -3.318 -3.216 238 H5 U 38 H5 U 38 4.189 -4.035 0.922 239 H6 U 38 H6 U 38 6.551 -3.582 0.814 240 1H5* C 39 1H5* C 39 8.754 3.554 -2.189 241 2H5* C 39 2H5* C 39 7.353 2.624 -1.622 242 H4* C 39 H4* C 39 9.036 2.134 -4.070 243 H3* C 39 H3* C 39 6.227 3.126 -3.714 244 1H2* C 39 1H2* C 39 5.558 1.873 -5.653 245 2HO* C 39 2HO* C 39 6.972 1.141 -7.122 246 H1* C 39 H1* C 39 6.869 -0.472 -4.948 247 1H4 C 39 H41 C 39 1.650 -0.497 -0.941 248 2H4 C 39 H42 C 39 0.987 -0.902 -2.509 249 H5 C 39 H5 C 39 3.947 0.230 -0.632 250 H6 C 39 H6 C 39 6.065 0.681 -1.759 251 1H5* U 40 1H5* U 40 6.769 5.141 -7.371 252 2H5* U 40 2H5* U 40 5.688 6.547 -7.395 253 H4* U 40 H4* U 40 4.946 4.535 -8.710 254 H3* U 40 H3* U 40 3.132 5.797 -6.664 255 1H2* U 40 1H2* U 40 1.456 4.184 -7.288 256 2HO* U 40 2HO* U 40 3.213 3.193 -9.291 257 H1* U 40 H1* U 40 3.210 2.002 -7.311 258 H3 U 40 H3 U 40 0.311 1.822 -3.704 259 H5 U 40 H5 U 40 3.802 3.744 -2.375 260 H6 U 40 H6 U 40 4.523 3.860 -4.666 261 1H5* C 41 1H5* C 41 0.637 5.511 -10.045 262 2H5* C 41 2H5* C 41 -0.472 6.897 -10.049 263 H4* C 41 H4* C 41 -1.543 4.647 -9.870 264 H3* C 41 H3* C 41 -2.073 6.728 -7.762 265 1H2* C 41 1H2* C 41 -3.613 5.217 -6.729 266 2HO* C 41 2HO* C 41 -4.723 4.120 -8.211 267 H1* C 41 H1* C 41 -1.927 2.974 -7.020 268 1H4 C 41 H41 C 41 0.468 5.860 -1.641 269 2H4 C 41 H42 C 41 -1.029 5.137 -1.095 270 H5 C 41 H5 C 41 1.096 5.983 -3.983 271 H6 C 41 H6 C 41 0.425 5.411 -6.257 272 1H5* U 42 1H5* U 42 -6.975 6.609 -10.078 273 2H5* U 42 2H5* U 42 -5.808 7.118 -8.841 274 H4* U 42 H4* U 42 -7.933 4.994 -8.610 275 H3* U 42 H3* U 42 -7.713 7.756 -7.462 276 1H2* U 42 1H2* U 42 -8.642 6.980 -5.398 277 2HO* U 42 2HO* U 42 -9.214 4.581 -6.831 278 H1* U 42 H1* U 42 -7.161 4.612 -5.264 279 H3 U 42 H3 U 42 -5.654 7.558 -2.076 280 H5 U 42 H5 U 42 -3.378 8.292 -5.532 281 H6 U 42 H6 U 42 -4.916 6.897 -6.752 282 1H5* G 43 1H5* G 43 -11.476 6.468 -6.097 283 2H5* G 43 2H5* G 43 -12.623 7.757 -6.509 284 H4* G 43 H4* G 43 -12.776 7.277 -4.174 285 H3* G 43 H3* G 43 -11.550 9.950 -4.802 286 1H2* G 43 1H2* G 43 -11.344 10.356 -2.456 287 2HO* G 43 2HO* G 43 -13.233 9.702 -1.579 288 H1* G 43 H1* G 43 -10.590 7.702 -1.776 289 H8 G 43 H8 G 43 -8.770 8.956 -4.824 290 H1 G 43 H1 G 43 -6.133 10.761 0.756 291 1H2 G 43 H21 G 43 -9.071 9.573 2.168 292 2H2 G 43 H22 G 43 -7.509 10.319 2.417 293 1H5* G 44 1H5* G 44 -13.894 13.505 -2.315 294 2H5* G 44 2H5* G 44 -12.290 12.799 -2.600 295 H4* G 44 H4* G 44 -13.982 12.174 -0.190 296 H3* G 44 H3* G 44 -12.083 14.467 -0.545 297 1H2* G 44 1H2* G 44 -11.206 14.068 1.661 298 2HO* G 44 2HO* G 44 -12.348 13.055 3.149 299 H1* G 44 H1* G 44 -10.912 11.330 1.350 300 H8 G 44 H8 G 44 -10.115 12.136 -2.044 301 H1 G 44 H1 G 44 -5.607 14.433 1.925 302 1H2 G 44 H21 G 44 -7.974 13.911 4.409 303 2H2 G 44 H22 G 44 -6.367 14.462 3.993 304 1H5* C 45 1H5* C 45 -13.084 15.036 3.213 305 2H5* C 45 2H5* C 45 -13.920 16.591 3.390 306 H4* C 45 H4* C 45 -12.205 16.513 5.013 307 H3* C 45 H3* C 45 -11.559 18.374 2.741 308 1H2* C 45 1H2* C 45 -9.497 18.912 3.834 309 2HO* C 45 2HO* C 45 -9.573 19.010 5.945 310 H1* C 45 H1* C 45 -8.904 16.266 4.619 311 1H4 C 45 H41 C 45 -6.935 16.703 -1.667 312 2H4 C 45 H42 C 45 -5.572 17.254 -0.718 313 H5 C 45 H5 C 45 -9.094 16.188 -0.695 314 H6 C 45 H6 C 45 -10.384 16.121 1.374 315 1H5* C 46 1H5* C 46 -10.973 20.564 6.257 316 2H5* C 46 2H5* C 46 -11.451 22.263 6.077 317 H4* C 46 H4* C 46 -9.134 22.093 6.716 318 H3* C 46 H3* C 46 -9.637 23.187 3.964 319 1H2* C 46 1H2* C 46 -7.274 23.444 3.684 320 2HO* C 46 2HO* C 46 -6.755 24.282 5.719 321 H1* C 46 H1* C 46 -6.574 20.992 4.908 322 1H4 C 46 H41 C 46 -8.222 19.708 -1.382 323 2H4 C 46 H42 C 46 -6.487 19.513 -1.258 324 H5 C 46 H5 C 46 -9.599 20.456 0.471 325 H6 C 46 H6 C 46 -9.580 21.184 2.802 326 H3T C 46 H3T C 46 -10.238 24.497 5.545 327 1H ARG 47 3H ARG 47 -2.207 -5.817 2.962 328 2H ARG 47 2H ARG 47 -3.249 -6.410 1.758 329 3H ARG 47 1H ARG 47 -1.721 -7.116 1.984 330 HA ARG 47 HA ARG 47 -1.716 -5.697 0.033 331 1HB ARG 47 2HB ARG 47 -2.931 -3.835 2.011 332 2HB ARG 47 1HB ARG 47 -1.791 -3.126 0.867 333 1HG ARG 47 2HG ARG 47 -3.270 -4.713 -0.797 334 2HG ARG 47 1HG ARG 47 -4.487 -4.250 0.393 335 1HD ARG 47 2HD ARG 47 -4.499 -2.588 -1.362 336 2HD ARG 47 1HD ARG 47 -3.787 -1.855 0.073 337 HE ARG 47 HE ARG 47 -1.668 -1.828 -1.031 338 1HH1 ARG 47 1HH1 ARG 47 -0.530 -3.571 -2.454 339 2HH1 ARG 47 2HH1 ARG 47 -1.160 -3.613 -4.067 340 1HH2 ARG 47 1HH2 ARG 47 -4.044 -1.850 -3.273 341 2HH2 ARG 47 2HH2 ARG 47 -3.158 -2.648 -4.529 No H/Q in entry = 341 Start of MODEL 11 1 1H5* G 16 1H5* G 16 5.350 22.597 -4.246 2 2H5* G 16 2H5* G 16 5.265 20.893 -3.773 3 H4* G 16 H4* G 16 5.002 22.694 -1.975 4 H3* G 16 H3* G 16 3.173 20.322 -2.236 5 1H2* G 16 1H2* G 16 2.044 21.079 -0.240 6 2HO* G 16 2HO* G 16 3.278 22.156 1.134 7 H1* G 16 H1* G 16 1.697 23.633 -1.215 8 H8 G 16 H8 G 16 1.703 21.513 -4.255 9 H1 G 16 H1 G 16 -3.785 21.108 -0.932 10 1H2 G 16 H21 G 16 -2.014 22.728 1.574 11 2H2 G 16 H22 G 16 -3.527 22.017 1.057 12 H5T G 16 H5T G 16 3.275 22.477 -5.027 13 1H5* G 17 1H5* G 17 4.416 18.766 2.026 14 2H5* G 17 2H5* G 17 3.359 19.296 0.703 15 H4* G 17 H4* G 17 3.088 20.448 3.458 16 H3* G 17 H3* G 17 2.068 17.752 2.609 17 1H2* G 17 1H2* G 17 0.001 18.220 3.744 18 2HO* G 17 2HO* G 17 -0.134 19.665 5.321 19 H1* G 17 H1* G 17 -0.257 20.829 2.772 20 H8 G 17 H8 G 17 1.025 19.343 -0.238 21 H1 G 17 H1 G 17 -4.840 17.070 1.097 22 1H2 G 17 H21 G 17 -4.293 18.396 4.258 23 2H2 G 17 H22 G 17 -5.369 17.528 3.187 24 1H5* C 18 1H5* C 18 0.867 18.167 6.525 25 2H5* C 18 2H5* C 18 1.518 16.813 7.468 26 H4* C 18 H4* C 18 -0.811 17.061 7.944 27 H3* C 18 H3* C 18 -0.132 14.593 6.363 28 1H2* C 18 1H2* C 18 -2.443 13.994 6.407 29 2HO* C 18 2HO* C 18 -2.874 16.126 8.250 30 H1* C 18 H1* C 18 -3.423 16.642 6.054 31 1H4 C 18 H41 C 18 -2.286 14.287 -0.011 32 2H4 C 18 H42 C 18 -3.965 13.935 0.328 33 H5 C 18 H5 C 18 -0.775 15.223 1.641 34 H6 C 18 H6 C 18 -0.577 16.011 3.942 35 1H5* C 19 1H5* C 19 -2.098 10.642 9.034 36 2H5* C 19 2H5* C 19 -1.922 11.234 7.370 37 H4* C 19 H4* C 19 -4.268 11.718 9.204 38 H3* C 19 H3* C 19 -3.897 9.722 6.993 39 1H2* C 19 1H2* C 19 -6.172 10.111 6.300 40 2HO* C 19 2HO* C 19 -6.415 11.830 8.567 41 H1* C 19 H1* C 19 -6.000 12.877 6.367 42 1H4 C 19 H41 C 19 -2.482 11.303 1.014 43 2H4 C 19 H42 C 19 -4.147 11.157 0.497 44 H5 C 19 H5 C 19 -1.848 11.703 3.318 45 H6 C 19 H6 C 19 -2.681 12.041 5.585 46 1H5* A 20 1H5* A 20 -7.452 8.691 8.149 47 2H5* A 20 2H5* A 20 -7.543 6.978 8.608 48 H4* A 20 H4* A 20 -9.204 7.411 6.964 49 H3* A 20 H3* A 20 -6.908 5.761 5.937 50 1H2* A 20 1H2* A 20 -8.021 5.639 3.816 51 2HO* A 20 2HO* A 20 -10.140 5.921 3.607 52 H1* A 20 H1* A 20 -8.784 8.344 3.759 53 H8 A 20 H8 A 20 -5.426 8.714 5.052 54 1H6 A 20 H61 A 20 -2.811 8.124 0.990 55 2H6 A 20 H62 A 20 -3.191 7.494 -0.598 56 H2 A 20 H2 A 20 -7.520 6.300 -0.528 57 1H5* G 21 1H5* G 21 -10.286 3.809 4.691 58 2H5* G 21 2H5* G 21 -10.137 2.047 4.845 59 H4* G 21 H4* G 21 -10.627 2.738 2.558 60 H3* G 21 H3* G 21 -7.988 1.367 3.027 61 1H2* G 21 1H2* G 21 -7.596 1.494 0.658 62 2HO* G 21 2HO* G 21 -9.561 1.036 -0.239 63 H1* G 21 H1* G 21 -8.486 4.149 0.402 64 H8 G 21 H8 G 21 -6.590 3.996 3.589 65 H1 G 21 H1 G 21 -2.801 4.094 -1.607 66 1H2 G 21 H21 G 21 -5.721 3.432 -3.355 67 2H2 G 21 H22 G 21 -3.994 3.705 -3.412 68 1H5* A 22 1H5* A 22 -8.699 -2.476 -0.852 69 2H5* A 22 2H5* A 22 -7.338 -1.618 -0.104 70 H4* A 22 H4* A 22 -9.086 -0.549 -2.317 71 H3* A 22 H3* A 22 -6.452 -1.973 -2.478 72 1H2* A 22 1H2* A 22 -5.735 -0.424 -4.176 73 2HO* A 22 2HO* A 22 -8.371 0.670 -4.047 74 H1* A 22 H1* A 22 -6.525 1.848 -2.816 75 H8 A 22 H8 A 22 -5.611 0.147 0.169 76 1H6 A 22 H61 A 22 -0.756 0.369 -0.022 77 2H6 A 22 H62 A 22 0.380 0.690 -1.314 78 H2 A 22 H2 A 22 -2.037 1.358 -5.036 79 1H5* U 23 1H5* U 23 -9.252 -2.982 -5.698 80 2H5* U 23 2H5* U 23 -9.445 -4.594 -6.412 81 H4* U 23 H4* U 23 -7.921 -2.615 -7.433 82 H3* U 23 H3* U 23 -8.469 -5.135 -8.294 83 1H2* U 23 1H2* U 23 -6.711 -6.222 -7.029 84 2HO* U 23 2HO* U 23 -4.916 -6.452 -8.512 85 H1* U 23 H1* U 23 -4.944 -3.824 -7.773 86 H3 U 23 H3 U 23 -1.505 -6.243 -6.050 87 H5 U 23 H5 U 23 -4.211 -5.816 -2.858 88 H6 U 23 H6 U 23 -5.788 -4.885 -4.420 89 1H5* U 25 1H5* U 25 -10.493 -1.067 -9.212 90 2H5* U 25 2H5* U 25 -9.744 -0.743 -10.790 91 H4* U 25 H4* U 25 -8.273 0.885 -9.799 92 H3* U 25 H3* U 25 -8.525 -0.280 -7.340 93 1H2* U 25 1H2* U 25 -10.766 0.520 -6.920 94 2HO* U 25 2HO* U 25 -10.546 2.429 -5.640 95 H1* U 25 H1* U 25 -9.866 3.117 -8.282 96 H3 U 25 H3 U 25 -13.759 5.247 -7.769 97 H5 U 25 H5 U 25 -14.966 1.248 -8.264 98 H6 U 25 H6 U 25 -12.639 0.639 -8.393 99 1H5* G 26 1H5* G 26 -6.356 -1.157 -10.353 100 2H5* G 26 2H5* G 26 -5.516 -1.434 -8.816 101 H4* G 26 H4* G 26 -4.477 -0.424 -11.420 102 H3* G 26 H3* G 26 -3.654 -2.589 -9.518 103 1H2* G 26 1H2* G 26 -1.352 -2.234 -10.111 104 2HO* G 26 2HO* G 26 -0.935 -1.596 -12.084 105 H1* G 26 H1* G 26 -1.418 0.519 -9.912 106 H8 G 26 H8 G 26 -3.823 -0.745 -7.356 107 H1 G 26 H1 G 26 2.317 -1.105 -5.510 108 1H2 G 26 H21 G 26 3.031 -0.444 -8.842 109 2H2 G 26 H22 G 26 3.646 -0.768 -7.237 110 1H5* A 27 1H5* A 27 -1.085 -6.138 -11.403 111 2H5* A 27 2H5* A 27 -1.236 -5.270 -9.862 112 H4* A 27 H4* A 27 0.799 -4.720 -12.017 113 H3* A 27 H3* A 27 1.015 -6.288 -9.467 114 1H2* A 27 1H2* A 27 3.241 -5.418 -9.138 115 2HO* A 27 2HO* A 27 4.285 -5.026 -10.965 116 H1* A 27 H1* A 27 2.473 -2.800 -9.490 117 H8 A 27 H8 A 27 -0.654 -4.120 -8.134 118 1H6 A 27 H61 A 27 0.451 -4.367 -3.401 119 2H6 A 27 H62 A 27 1.948 -4.212 -2.511 120 H2 A 27 H2 A 27 5.193 -3.478 -5.526 121 1H5* G 28 1H5* G 28 4.873 -8.753 -11.788 122 2H5* G 28 2H5* G 28 3.889 -8.157 -10.438 123 H4* G 28 H4* G 28 6.695 -7.301 -11.137 124 H3* G 28 H3* G 28 5.683 -9.225 -9.070 125 1H2* G 28 1H2* G 28 7.273 -8.365 -7.492 126 2HO* G 28 2HO* G 28 8.340 -6.832 -9.652 127 H1* G 28 H1* G 28 6.819 -5.674 -8.047 128 H8 G 28 H8 G 28 3.521 -7.390 -8.383 129 H1 G 28 H1 G 28 5.199 -6.227 -2.287 130 1H2 G 28 H21 G 28 8.333 -5.538 -3.612 131 2H2 G 28 H22 G 28 7.324 -5.649 -2.188 132 1H5* C 29 1H5* C 29 10.179 -12.013 -7.933 133 2H5* C 29 2H5* C 29 8.547 -12.130 -7.246 134 H4* C 29 H4* C 29 10.901 -10.582 -6.355 135 H3* C 29 H3* C 29 8.724 -12.135 -4.998 136 1H2* C 29 1H2* C 29 8.952 -10.739 -3.050 137 2HO* C 29 2HO* C 29 10.800 -9.790 -2.634 138 H1* C 29 H1* C 29 8.931 -8.341 -4.430 139 1H4 C 29 H41 C 29 2.666 -10.335 -4.918 140 2H4 C 29 H42 C 29 2.798 -9.721 -3.286 141 H5 C 29 H5 C 29 4.574 -10.579 -6.391 142 H6 C 29 H6 C 29 6.989 -10.310 -6.588 143 1H5* C 30 1H5* C 30 11.028 -11.652 -1.937 144 2H5* C 30 2H5* C 30 11.706 -13.207 -1.418 145 H4* C 30 H4* C 30 10.701 -11.825 0.391 146 H3* C 30 H3* C 30 10.712 -14.519 0.319 147 1H2* C 30 1H2* C 30 8.544 -14.797 -0.720 148 2HO* C 30 2HO* C 30 7.225 -15.520 0.885 149 H1* C 30 H1* C 30 7.514 -12.546 1.085 150 1H4 C 30 H41 C 30 3.285 -12.883 -3.983 151 2H4 C 30 H42 C 30 2.378 -13.373 -2.570 152 H5 C 30 H5 C 30 5.672 -12.458 -3.935 153 H6 C 30 H6 C 30 7.657 -12.393 -2.518 154 1H5* U 31 1H5* U 31 11.328 -16.525 0.721 155 2H5* U 31 2H5* U 31 11.886 -17.178 2.273 156 H4* U 31 H4* U 31 13.397 -17.697 0.420 157 H3* U 31 H3* U 31 14.256 -17.036 2.894 158 1H2* U 31 1H2* U 31 14.606 -14.685 2.465 159 2HO* U 31 2HO* U 31 16.651 -15.633 3.062 160 H1* U 31 H1* U 31 15.780 -15.475 -0.254 161 H3 U 31 H3 U 31 16.740 -11.173 -1.098 162 H5 U 31 H5 U 31 12.774 -11.017 0.287 163 H6 U 31 H6 U 31 12.917 -13.377 0.743 164 1H5* G 32 1H5* G 32 15.477 -17.887 4.299 165 2H5* G 32 2H5* G 32 15.797 -19.572 4.753 166 H4* G 32 H4* G 32 13.887 -19.775 5.964 167 H3* G 32 H3* G 32 12.394 -18.728 3.984 168 1H2* G 32 1H2* G 32 12.950 -16.407 4.367 169 2HO* G 32 2HO* G 32 10.914 -16.786 6.318 170 H1* G 32 H1* G 32 12.732 -16.914 7.376 171 H8 G 32 H8 G 32 15.843 -15.742 5.568 172 H1 G 32 H1 G 32 12.587 -11.081 8.576 173 1H2 G 32 H21 G 32 10.145 -13.509 9.021 174 2H2 G 32 H22 G 32 10.647 -11.854 9.283 175 1H5* G 33 1H5* G 33 9.060 -17.456 6.661 176 2H5* G 33 2H5* G 33 9.984 -18.417 7.835 177 H4* G 33 H4* G 33 7.432 -19.485 7.937 178 H3* G 33 H3* G 33 6.811 -17.123 6.770 179 1H2* G 33 1H2* G 33 7.791 -15.691 8.447 180 2HO* G 33 2HO* G 33 5.150 -16.347 9.286 181 H1* G 33 H1* G 33 6.702 -17.602 10.583 182 H8 G 33 H8 G 33 9.838 -15.561 9.559 183 H1 G 33 H1 G 33 8.435 -15.667 15.836 184 1H2 G 33 H21 G 33 5.799 -17.719 14.891 185 2H2 G 33 H22 G 33 6.653 -16.913 16.189 186 1H5* G 34 1H5* G 34 3.023 -18.326 8.568 187 2H5* G 34 2H5* G 34 1.633 -18.749 7.550 188 H4* G 34 H4* G 34 1.491 -16.463 8.322 189 H3* G 34 H3* G 34 0.932 -17.137 5.759 190 1H2* G 34 1H2* G 34 3.090 -16.570 4.834 191 2HO* G 34 2HO* G 34 2.867 -14.241 4.163 192 H1* G 34 H1* G 34 3.089 -14.099 6.650 193 H8 G 34 H8 G 34 5.005 -16.274 4.265 194 H1 G 34 H1 G 34 8.709 -12.324 7.732 195 1H2 G 34 H21 G 34 5.830 -11.754 9.582 196 2H2 G 34 H22 G 34 7.528 -11.408 9.349 197 1H5* A 35 1H5* A 35 -2.983 -12.913 5.862 198 2H5* A 35 2H5* A 35 -2.783 -14.425 4.956 199 H4* A 35 H4* A 35 -0.416 -12.736 5.660 200 H3* A 35 H3* A 35 -2.288 -11.425 4.247 201 1H2* A 35 1H2* A 35 -2.560 -13.095 2.509 202 2HO* A 35 2HO* A 35 -0.286 -11.838 1.414 203 H1* A 35 H1* A 35 0.488 -13.410 2.472 204 H8 A 35 H8 A 35 -2.537 -15.800 2.832 205 1H6 A 35 H61 A 35 -1.445 -18.695 -0.924 206 2H6 A 35 H62 A 35 -0.183 -18.663 -2.135 207 H2 A 35 H2 A 35 2.352 -15.054 -1.282 208 1H5* G 36 1H5* G 36 1.322 -11.813 6.339 209 2H5* G 36 2H5* G 36 1.693 -10.469 7.437 210 H4* G 36 H4* G 36 3.769 -11.306 7.177 211 H3* G 36 H3* G 36 3.460 -9.283 4.989 212 1H2* G 36 1H2* G 36 5.611 -9.893 4.111 213 2HO* G 36 2HO* G 36 7.071 -10.607 5.465 214 H1* G 36 H1* G 36 5.154 -12.614 4.140 215 H8 G 36 H8 G 36 1.786 -12.049 3.425 216 H1 G 36 H1 G 36 5.332 -9.647 -1.366 217 1H2 G 36 H21 G 36 7.962 -9.869 0.885 218 2H2 G 36 H22 G 36 7.426 -9.432 -0.722 219 1H5* C 37 1H5* C 37 6.906 -8.418 5.891 220 2H5* C 37 2H5* C 37 7.237 -6.796 6.530 221 H4* C 37 H4* C 37 8.680 -7.080 4.709 222 H3* C 37 H3* C 37 6.350 -5.327 3.955 223 1H2* C 37 1H2* C 37 7.344 -5.084 1.778 224 2HO* C 37 2HO* C 37 9.572 -6.569 2.765 225 H1* C 37 H1* C 37 7.951 -7.800 1.482 226 1H4 C 37 H41 C 37 1.481 -7.406 0.237 227 2H4 C 37 H42 C 37 2.254 -6.943 -1.263 228 H5 C 37 H5 C 37 2.712 -7.787 2.292 229 H6 C 37 H6 C 37 4.927 -7.801 3.315 230 1H5* U 38 1H5* U 38 9.933 -3.336 2.824 231 2H5* U 38 2H5* U 38 9.746 -1.574 2.912 232 H4* U 38 H4* U 38 10.366 -2.424 0.672 233 H3* U 38 H3* U 38 7.792 -0.875 0.940 234 1H2* U 38 1H2* U 38 7.570 -1.055 -1.444 235 2HO* U 38 2HO* U 38 10.194 -2.179 -1.453 236 H1* U 38 H1* U 38 8.389 -3.759 -1.553 237 H3 U 38 H3 U 38 3.982 -3.493 -2.770 238 H5 U 38 H5 U 38 4.000 -3.759 1.426 239 H6 U 38 H6 U 38 6.382 -3.413 1.363 240 1H5* C 39 1H5* C 39 10.289 0.807 -2.290 241 2H5* C 39 2H5* C 39 9.760 2.474 -2.581 242 H4* C 39 H4* C 39 9.560 0.803 -4.491 243 H3* C 39 H3* C 39 7.276 2.589 -3.676 244 1H2* C 39 1H2* C 39 6.005 1.637 -5.464 245 2HO* C 39 2HO* C 39 8.349 0.272 -6.329 246 H1* C 39 H1* C 39 6.927 -1.015 -5.062 247 1H4 C 39 H41 C 39 1.874 -0.306 -0.898 248 2H4 C 39 H42 C 39 1.171 -0.873 -2.395 249 H5 C 39 H5 C 39 4.197 0.349 -0.702 250 H6 C 39 H6 C 39 6.329 0.523 -1.881 251 1H5* U 40 1H5* U 40 6.362 5.503 -8.268 252 2H5* U 40 2H5* U 40 5.801 5.574 -6.586 253 H4* U 40 H4* U 40 5.269 3.451 -8.653 254 H3* U 40 H3* U 40 3.474 5.379 -7.189 255 1H2* U 40 1H2* U 40 1.765 3.710 -7.233 256 2HO* U 40 2HO* U 40 3.400 2.389 -9.164 257 H1* U 40 H1* U 40 3.568 1.493 -6.893 258 H3 U 40 H3 U 40 0.315 1.830 -3.545 259 H5 U 40 H5 U 40 3.894 3.509 -2.124 260 H6 U 40 H6 U 40 4.738 3.439 -4.378 261 1H5* C 41 1H5* C 41 0.204 7.784 -9.005 262 2H5* C 41 2H5* C 41 0.099 7.483 -7.259 263 H4* C 41 H4* C 41 -1.022 5.953 -9.542 264 H3* C 41 H3* C 41 -2.051 6.939 -6.916 265 1H2* C 41 1H2* C 41 -3.543 5.065 -6.733 266 2HO* C 41 2HO* C 41 -4.263 4.438 -8.664 267 H1* C 41 H1* C 41 -1.611 3.181 -7.221 268 1H4 C 41 H41 C 41 0.443 5.424 -1.397 269 2H4 C 41 H42 C 41 -1.132 4.768 -1.009 270 H5 C 41 H5 C 41 1.250 5.664 -3.671 271 H6 C 41 H6 C 41 0.717 5.305 -6.024 272 1H5* U 42 1H5* U 42 -6.719 7.183 -9.840 273 2H5* U 42 2H5* U 42 -5.666 7.587 -8.470 274 H4* U 42 H4* U 42 -7.486 5.211 -8.793 275 H3* U 42 H3* U 42 -7.561 7.611 -6.994 276 1H2* U 42 1H2* U 42 -8.409 6.235 -5.212 277 2HO* U 42 2HO* U 42 -8.455 4.063 -7.060 278 H1* U 42 H1* U 42 -6.563 4.193 -5.540 279 H3 U 42 H3 U 42 -5.492 6.868 -1.913 280 H5 U 42 H5 U 42 -3.253 8.265 -5.184 281 H6 U 42 H6 U 42 -4.619 6.890 -6.612 282 1H5* G 43 1H5* G 43 -10.946 6.086 -5.671 283 2H5* G 43 2H5* G 43 -12.237 7.237 -6.071 284 H4* G 43 H4* G 43 -12.421 6.848 -3.775 285 H3* G 43 H3* G 43 -11.075 9.498 -4.267 286 1H2* G 43 1H2* G 43 -11.032 9.809 -1.879 287 2HO* G 43 2HO* G 43 -12.555 8.930 -0.703 288 H1* G 43 H1* G 43 -10.155 7.205 -1.318 289 H8 G 43 H8 G 43 -8.329 8.166 -4.384 290 H1 G 43 H1 G 43 -5.989 10.983 0.901 291 1H2 G 43 H21 G 43 -8.930 9.909 2.396 292 2H2 G 43 H22 G 43 -7.410 10.758 2.568 293 1H5* G 44 1H5* G 44 -14.102 10.054 -1.334 294 2H5* G 44 2H5* G 44 -14.889 11.620 -1.602 295 H4* G 44 H4* G 44 -13.973 11.322 0.675 296 H3* G 44 H3* G 44 -12.962 13.614 -0.995 297 1H2* G 44 1H2* G 44 -11.605 14.276 0.854 298 2HO* G 44 2HO* G 44 -12.978 14.144 2.570 299 H1* G 44 H1* G 44 -10.987 11.606 1.696 300 H8 G 44 H8 G 44 -10.366 11.823 -1.947 301 H1 G 44 H1 G 44 -5.693 14.507 1.566 302 1H2 G 44 H21 G 44 -7.962 14.278 4.182 303 2H2 G 44 H22 G 44 -6.370 14.767 3.646 304 1H5* C 45 1H5* C 45 -14.217 17.837 1.826 305 2H5* C 45 2H5* C 45 -12.870 17.502 0.720 306 H4* C 45 H4* C 45 -12.932 17.268 3.719 307 H3* C 45 H3* C 45 -11.529 19.133 1.843 308 1H2* C 45 1H2* C 45 -9.574 19.087 3.213 309 2HO* C 45 2HO* C 45 -11.257 18.865 5.168 310 H1* C 45 H1* C 45 -9.641 16.331 3.791 311 1H4 C 45 H41 C 45 -6.862 16.546 -2.167 312 2H4 C 45 H42 C 45 -5.564 16.955 -1.068 313 H5 C 45 H5 C 45 -9.168 16.331 -1.459 314 H6 C 45 H6 C 45 -10.688 16.439 0.445 315 1H5* C 46 1H5* C 46 -10.904 23.510 2.649 316 2H5* C 46 2H5* C 46 -9.983 22.796 1.310 317 H4* C 46 H4* C 46 -9.335 22.979 4.209 318 H3* C 46 H3* C 46 -7.861 23.557 1.668 319 1H2* C 46 1H2* C 46 -5.788 22.983 2.745 320 2HO* C 46 2HO* C 46 -6.217 23.869 4.809 321 H1* C 46 H1* C 46 -6.700 20.610 3.831 322 1H4 C 46 H41 C 46 -6.332 19.180 -2.595 323 2H4 C 46 H42 C 46 -4.658 19.249 -2.085 324 H5 C 46 H5 C 46 -8.175 19.819 -1.154 325 H6 C 46 H6 C 46 -8.781 20.656 1.055 326 H3T C 46 H3T C 46 -7.228 25.294 2.919 327 1H ARG 47 3H ARG 47 -0.925 -7.119 -0.716 328 2H ARG 47 2H ARG 47 -2.287 -7.056 0.297 329 3H ARG 47 1H ARG 47 -2.379 -6.460 -1.290 330 HA ARG 47 HA ARG 47 -0.878 -4.674 -0.787 331 1HB ARG 47 2HB ARG 47 -3.073 -5.005 1.286 332 2HB ARG 47 1HB ARG 47 -2.240 -3.489 0.943 333 1HG ARG 47 2HG ARG 47 -3.252 -4.769 -1.485 334 2HG ARG 47 1HG ARG 47 -4.535 -4.408 -0.332 335 1HD ARG 47 2HD ARG 47 -4.429 -2.382 -1.420 336 2HD ARG 47 1HD ARG 47 -3.231 -2.092 -0.160 337 HE ARG 47 HE ARG 47 -1.518 -2.211 -1.810 338 1HH1 ARG 47 1HH2 ARG 47 -4.460 -1.698 -3.251 339 2HH1 ARG 47 2HH2 ARG 47 -4.039 -2.340 -4.803 340 1HH2 ARG 47 1HH1 ARG 47 -1.020 -3.672 -3.728 341 2HH2 ARG 47 2HH1 ARG 47 -2.084 -3.448 -5.074 No H/Q in entry = 341 Start of MODEL 12 1 1H5* G 16 1H5* G 16 3.506 23.131 -4.910 2 2H5* G 16 2H5* G 16 1.805 22.747 -5.223 3 H4* G 16 H4* G 16 2.828 24.852 -3.325 4 H3* G 16 H3* G 16 1.938 22.035 -2.809 5 1H2* G 16 1H2* G 16 0.774 22.767 -0.844 6 2HO* G 16 2HO* G 16 2.039 25.288 -1.286 7 H1* G 16 H1* G 16 -0.397 25.010 -2.007 8 H8 G 16 H8 G 16 -0.346 22.427 -4.677 9 H1 G 16 H1 G 16 -5.004 21.496 -0.343 10 1H2 G 16 H21 G 16 -3.319 23.893 1.518 11 2H2 G 16 H22 G 16 -4.675 22.794 1.407 12 H5T G 16 H5T G 16 3.265 25.072 -5.873 13 1H5* G 17 1H5* G 17 3.558 20.850 1.987 14 2H5* G 17 2H5* G 17 2.409 20.143 0.833 15 H4* G 17 H4* G 17 1.921 22.235 2.935 16 H3* G 17 H3* G 17 0.944 19.423 2.571 17 1H2* G 17 1H2* G 17 -1.200 20.062 3.454 18 2HO* G 17 2HO* G 17 -0.035 22.620 3.972 19 H1* G 17 H1* G 17 -1.458 22.361 1.928 20 H8 G 17 H8 G 17 0.129 20.628 -0.696 21 H1 G 17 H1 G 17 -5.392 17.679 0.782 22 1H2 G 17 H21 G 17 -5.204 19.496 3.734 23 2H2 G 17 H22 G 17 -6.085 18.332 2.769 24 1H5* C 18 1H5* C 18 -1.124 20.291 5.936 25 2H5* C 18 2H5* C 18 -0.272 19.378 7.196 26 H4* C 18 H4* C 18 -2.562 18.957 7.498 27 H3* C 18 H3* C 18 -1.170 16.615 6.225 28 1H2* C 18 1H2* C 18 -3.257 15.443 6.213 29 2HO* C 18 2HO* C 18 -4.861 15.919 7.567 30 H1* C 18 H1* C 18 -4.818 17.665 5.425 31 1H4 C 18 H41 C 18 -2.214 15.201 -0.129 32 2H4 C 18 H42 C 18 -3.777 14.436 0.045 33 H5 C 18 H5 C 18 -1.264 16.655 1.561 34 H6 C 18 H6 C 18 -1.632 17.685 3.742 35 1H5* C 19 1H5* C 19 -2.282 12.590 9.429 36 2H5* C 19 2H5* C 19 -2.073 12.892 7.691 37 H4* C 19 H4* C 19 -4.635 12.934 9.278 38 H3* C 19 H3* C 19 -3.538 10.977 7.283 39 1H2* C 19 1H2* C 19 -5.758 10.668 6.403 40 2HO* C 19 2HO* C 19 -6.646 12.350 8.535 41 H1* C 19 H1* C 19 -6.372 13.372 6.261 42 1H4 C 19 H41 C 19 -2.151 12.462 1.268 43 2H4 C 19 H42 C 19 -3.694 11.913 0.654 44 H5 C 19 H5 C 19 -1.806 13.108 3.580 45 H6 C 19 H6 C 19 -2.870 13.349 5.763 46 1H5* A 20 1H5* A 20 -7.020 9.135 8.543 47 2H5* A 20 2H5* A 20 -6.569 7.567 9.239 48 H4* A 20 H4* A 20 -8.354 7.241 7.695 49 H3* A 20 H3* A 20 -5.711 6.153 6.763 50 1H2* A 20 1H2* A 20 -6.777 5.392 4.756 51 2HO* A 20 2HO* A 20 -8.700 4.569 5.432 52 H1* A 20 H1* A 20 -8.317 7.712 4.355 53 H8 A 20 H8 A 20 -5.018 8.964 5.462 54 1H6 A 20 H61 A 20 -2.634 8.822 1.221 55 2H6 A 20 H62 A 20 -2.989 8.092 -0.328 56 H2 A 20 H2 A 20 -6.965 6.042 0.075 57 1H5* G 21 1H5* G 21 -6.780 1.069 5.789 58 2H5* G 21 2H5* G 21 -5.636 2.271 5.157 59 H4* G 21 H4* G 21 -8.383 1.604 4.124 60 H3* G 21 H3* G 21 -5.626 1.180 3.014 61 1H2* G 21 1H2* G 21 -6.524 1.518 0.787 62 2HO* G 21 2HO* G 21 -9.055 1.996 2.014 63 H1* G 21 H1* G 21 -7.639 3.923 1.453 64 H8 G 21 H8 G 21 -5.020 4.073 3.917 65 H1 G 21 H1 G 21 -2.571 4.328 -2.020 66 1H2 G 21 H21 G 21 -5.666 3.100 -3.000 67 2H2 G 21 H22 G 21 -4.061 3.610 -3.477 68 1H5* A 22 1H5* A 22 -7.795 -2.653 0.282 69 2H5* A 22 2H5* A 22 -6.578 -1.453 0.762 70 H4* A 22 H4* A 22 -8.557 -1.052 -1.476 71 H3* A 22 H3* A 22 -5.846 -2.326 -1.617 72 1H2* A 22 1H2* A 22 -5.399 -1.100 -3.651 73 2HO* A 22 2HO* A 22 -8.160 -0.450 -3.465 74 H1* A 22 H1* A 22 -6.171 1.345 -2.645 75 H8 A 22 H8 A 22 -4.962 -0.007 0.484 76 1H6 A 22 H61 A 22 -0.165 0.453 -0.087 77 2H6 A 22 H62 A 22 0.859 0.717 -1.480 78 H2 A 22 H2 A 22 -1.851 1.013 -5.052 79 1H5* U 23 1H5* U 23 -7.509 -1.941 -5.778 80 2H5* U 23 2H5* U 23 -7.933 -3.654 -5.945 81 H4* U 23 H4* U 23 -6.588 -2.059 -7.769 82 H3* U 23 H3* U 23 -7.837 -4.453 -7.968 83 1H2* U 23 1H2* U 23 -6.044 -5.797 -7.075 84 2HO* U 23 2HO* U 23 -6.423 -6.473 -9.271 85 H1* U 23 H1* U 23 -4.078 -4.042 -8.642 86 H3 U 23 H3 U 23 -0.865 -6.915 -7.245 87 H5 U 23 H5 U 23 -2.682 -5.597 -3.687 88 H6 U 23 H6 U 23 -4.326 -4.471 -5.033 89 1H5* U 25 1H5* U 25 -10.125 -1.320 -8.257 90 2H5* U 25 2H5* U 25 -10.271 -1.345 -10.027 91 H4* U 25 H4* U 25 -9.278 0.740 -10.269 92 H3* U 25 H3* U 25 -7.509 0.238 -8.254 93 1H2* U 25 1H2* U 25 -9.089 0.666 -6.460 94 2HO* U 25 2HO* U 25 -8.744 2.949 -5.885 95 H1* U 25 H1* U 25 -10.069 2.975 -8.232 96 H3 U 25 H3 U 25 -13.119 4.526 -5.364 97 H5 U 25 H5 U 25 -13.129 0.398 -4.555 98 H6 U 25 H6 U 25 -11.386 0.146 -6.200 99 1H5* G 26 1H5* G 26 -5.828 -1.602 -10.481 100 2H5* G 26 2H5* G 26 -5.289 -0.714 -9.043 101 H4* G 26 H4* G 26 -4.191 -0.106 -11.764 102 H3* G 26 H3* G 26 -3.398 -2.444 -10.067 103 1H2* G 26 1H2* G 26 -1.083 -1.965 -10.498 104 2HO* G 26 2HO* G 26 -1.375 -1.371 -12.729 105 H1* G 26 H1* G 26 -1.255 0.759 -10.034 106 H8 G 26 H8 G 26 -3.678 -0.691 -7.637 107 H1 G 26 H1 G 26 2.441 -1.449 -5.821 108 1H2 G 26 H21 G 26 3.192 -0.492 -9.073 109 2H2 G 26 H22 G 26 3.789 -0.989 -7.505 110 1H5* A 27 1H5* A 27 -0.552 -5.613 -12.690 111 2H5* A 27 2H5* A 27 -0.800 -5.263 -10.968 112 H4* A 27 H4* A 27 1.270 -4.076 -12.809 113 H3* A 27 H3* A 27 1.464 -6.120 -10.626 114 1H2* A 27 1H2* A 27 3.546 -5.158 -9.906 115 2HO* A 27 2HO* A 27 4.755 -3.944 -11.197 116 H1* A 27 H1* A 27 2.675 -2.528 -9.946 117 H8 A 27 H8 A 27 -0.444 -4.069 -8.931 118 1H6 A 27 H61 A 27 0.430 -4.950 -4.234 119 2H6 A 27 H62 A 27 1.879 -4.916 -3.255 120 H2 A 27 H2 A 27 5.269 -3.804 -5.977 121 1H5* G 28 1H5* G 28 5.063 -6.145 -12.246 122 2H5* G 28 2H5* G 28 5.733 -7.738 -12.648 123 H4* G 28 H4* G 28 7.232 -6.580 -11.183 124 H3* G 28 H3* G 28 5.880 -8.988 -10.012 125 1H2* G 28 1H2* G 28 6.966 -8.595 -7.922 126 2HO* G 28 2HO* G 28 8.561 -6.708 -9.351 127 H1* G 28 H1* G 28 6.689 -5.790 -7.935 128 H8 G 28 H8 G 28 3.492 -7.297 -9.147 129 H1 G 28 H1 G 28 4.105 -7.328 -2.748 130 1H2 G 28 H21 G 28 7.417 -6.501 -3.375 131 2H2 G 28 H22 G 28 6.179 -6.841 -2.187 132 1H5* C 29 1H5* C 29 9.950 -9.207 -8.866 133 2H5* C 29 2H5* C 29 10.536 -10.860 -9.135 134 H4* C 29 H4* C 29 10.980 -10.245 -6.875 135 H3* C 29 H3* C 29 8.827 -12.315 -7.200 136 1H2* C 29 1H2* C 29 8.519 -12.363 -4.842 137 2HO* C 29 2HO* C 29 11.000 -10.957 -4.736 138 H1* C 29 H1* C 29 8.890 -9.565 -4.428 139 1H4 C 29 H41 C 29 2.518 -10.695 -5.864 140 2H4 C 29 H42 C 29 2.589 -10.255 -4.172 141 H5 C 29 H5 C 29 4.492 -10.916 -7.250 142 H6 C 29 H6 C 29 6.924 -10.769 -7.294 143 1H5* C 30 1H5* C 30 9.029 -15.854 -7.687 144 2H5* C 30 2H5* C 30 8.359 -14.234 -7.958 145 H4* C 30 H4* C 30 6.904 -16.433 -7.431 146 H3* C 30 H3* C 30 6.182 -13.902 -7.960 147 1H2* C 30 1H2* C 30 6.464 -13.026 -5.731 148 2HO* C 30 2HO* C 30 4.143 -12.983 -6.442 149 H1* C 30 H1* C 30 5.203 -15.582 -4.617 150 1H4 C 30 H41 C 30 7.970 -12.230 0.309 151 2H4 C 30 H42 C 30 8.583 -13.840 0.612 152 H5 C 30 H5 C 30 6.736 -11.647 -1.693 153 H6 C 30 H6 C 30 5.845 -12.481 -3.795 154 1H5* U 31 1H5* U 31 4.662 -17.237 -9.915 155 2H5* U 31 2H5* U 31 6.215 -16.533 -9.428 156 H4* U 31 H4* U 31 5.087 -16.701 -12.217 157 H3* U 31 H3* U 31 6.335 -18.776 -11.064 158 1H2* U 31 1H2* U 31 8.330 -17.564 -10.391 159 2HO* U 31 2HO* U 31 8.785 -18.482 -13.055 160 H1* U 31 H1* U 31 8.307 -16.243 -13.157 161 H3 U 31 H3 U 31 12.376 -14.678 -11.791 162 H5 U 31 H5 U 31 9.582 -12.923 -9.188 163 H6 U 31 H6 U 31 7.900 -14.359 -10.139 164 1H5* G 32 1H5* G 32 7.719 -20.599 -12.225 165 2H5* G 32 2H5* G 32 7.130 -21.969 -13.188 166 H4* G 32 H4* G 32 6.247 -23.013 -11.175 167 H3* G 32 H3* G 32 6.240 -20.637 -9.854 168 1H2* G 32 1H2* G 32 8.642 -20.418 -9.667 169 2HO* G 32 2HO* G 32 7.406 -21.067 -7.488 170 H1* G 32 H1* G 32 8.729 -23.432 -9.106 171 H8 G 32 H8 G 32 10.538 -21.000 -11.505 172 H1 G 32 H1 G 32 14.305 -24.380 -7.534 173 1H2 G 32 H21 G 32 11.319 -25.570 -6.223 174 2H2 G 32 H22 G 32 13.066 -25.588 -6.168 175 1H5* G 33 1H5* G 33 2.243 -23.379 -6.512 176 2H5* G 33 2H5* G 33 2.245 -21.908 -7.504 177 H4* G 33 H4* G 33 2.331 -21.607 -5.000 178 H3* G 33 H3* G 33 3.330 -19.919 -6.865 179 1H2* G 33 1H2* G 33 5.590 -20.786 -6.859 180 2HO* G 33 2HO* G 33 5.536 -18.984 -4.646 181 H1* G 33 H1* G 33 5.364 -21.039 -3.813 182 H8 G 33 H8 G 33 6.177 -23.728 -6.400 183 H1 G 33 H1 G 33 11.136 -21.846 -2.762 184 1H2 G 33 H21 G 33 8.949 -19.415 -1.595 185 2H2 G 33 H22 G 33 10.551 -20.116 -1.529 186 1H5* G 34 1H5* G 34 4.705 -16.805 -3.037 187 2H5* G 34 2H5* G 34 4.025 -18.436 -2.878 188 H4* G 34 H4* G 34 2.183 -17.408 -1.513 189 H3* G 34 H3* G 34 3.003 -14.929 -2.210 190 1H2* G 34 1H2* G 34 5.169 -15.022 -1.162 191 2HO* G 34 2HO* G 34 4.720 -13.372 0.085 192 H1* G 34 H1* G 34 3.873 -16.445 1.219 193 H8 G 34 H8 G 34 6.506 -14.750 1.420 194 H1 G 34 H1 G 34 8.850 -20.701 0.738 195 1H2 G 34 H21 G 34 5.705 -21.456 -0.523 196 2H2 G 34 H22 G 34 7.311 -22.023 -0.121 197 1H5* A 35 1H5* A 35 -0.766 -13.652 1.112 198 2H5* A 35 2H5* A 35 0.506 -14.842 1.448 199 H4* A 35 H4* A 35 -2.422 -14.960 1.967 200 H3* A 35 H3* A 35 0.020 -15.259 3.609 201 1H2* A 35 1H2* A 35 -0.731 -17.217 4.745 202 2HO* A 35 2HO* A 35 -2.906 -16.477 5.058 203 H1* A 35 H1* A 35 -1.734 -18.593 2.596 204 H8 A 35 H8 A 35 0.719 -17.368 0.478 205 1H6 A 35 H61 A 35 4.806 -19.424 2.121 206 2H6 A 35 H62 A 35 5.234 -20.209 3.624 207 H2 A 35 H2 A 35 1.576 -20.117 6.231 208 1H5* G 36 1H5* G 36 -0.219 -11.524 6.101 209 2H5* G 36 2H5* G 36 -0.148 -11.854 4.357 210 H4* G 36 H4* G 36 2.112 -11.789 6.343 211 H3* G 36 H3* G 36 1.365 -10.008 4.049 212 1H2* G 36 1H2* G 36 3.696 -9.736 3.518 213 2HO* G 36 2HO* G 36 5.110 -9.864 5.087 214 H1* G 36 H1* G 36 4.317 -12.422 3.620 215 H8 G 36 H8 G 36 0.927 -12.776 2.420 216 H1 G 36 H1 G 36 4.710 -10.150 -2.066 217 1H2 G 36 H21 G 36 6.924 -9.627 0.557 218 2H2 G 36 H22 G 36 6.589 -9.448 -1.151 219 1H5* C 37 1H5* C 37 4.356 -8.095 6.151 220 2H5* C 37 2H5* C 37 4.212 -6.327 6.204 221 H4* C 37 H4* C 37 6.297 -7.200 5.150 222 H3* C 37 H3* C 37 4.510 -5.320 3.626 223 1H2* C 37 1H2* C 37 6.091 -5.400 1.816 224 2HO* C 37 2HO* C 37 7.765 -6.986 3.492 225 H1* C 37 H1* C 37 6.433 -8.175 1.894 226 1H4 C 37 H41 C 37 0.655 -7.373 -1.180 227 2H4 C 37 H42 C 37 1.832 -6.876 -2.375 228 H5 C 37 H5 C 37 1.245 -7.890 1.113 229 H6 C 37 H6 C 37 3.072 -8.025 2.717 230 1H5* U 38 1H5* U 38 8.457 -3.844 3.352 231 2H5* U 38 2H5* U 38 8.488 -2.072 3.298 232 H4* U 38 H4* U 38 9.532 -3.111 1.337 233 H3* U 38 H3* U 38 7.114 -1.377 0.857 234 1H2* U 38 1H2* U 38 7.441 -1.747 -1.496 235 2HO* U 38 2HO* U 38 9.387 -2.090 -2.247 236 H1* U 38 H1* U 38 7.939 -4.499 -1.246 237 H3 U 38 H3 U 38 3.881 -4.014 -3.289 238 H5 U 38 H5 U 38 3.106 -3.720 0.835 239 H6 U 38 H6 U 38 5.479 -3.626 1.198 240 1H5* C 39 1H5* C 39 10.117 0.056 -1.918 241 2H5* C 39 2H5* C 39 9.779 1.776 -2.194 242 H4* C 39 H4* C 39 9.647 0.313 -4.213 243 H3* C 39 H3* C 39 7.282 2.015 -3.445 244 1H2* C 39 1H2* C 39 6.175 1.208 -5.408 245 2HO* C 39 2HO* C 39 7.247 0.162 -7.046 246 H1* C 39 H1* C 39 7.012 -1.469 -5.103 247 1H4 C 39 H41 C 39 1.783 -0.890 -1.138 248 2H4 C 39 H42 C 39 1.124 -1.274 -2.711 249 H5 C 39 H5 C 39 4.130 -0.416 -0.772 250 H6 C 39 H6 C 39 6.308 -0.191 -1.845 251 1H5* U 40 1H5* U 40 6.425 5.560 -7.308 252 2H5* U 40 2H5* U 40 5.750 5.047 -5.748 253 H4* U 40 H4* U 40 5.530 3.719 -8.433 254 H3* U 40 H3* U 40 3.517 4.924 -6.562 255 1H2* U 40 1H2* U 40 1.938 3.219 -7.206 256 2HO* U 40 2HO* U 40 2.461 1.710 -8.848 257 H1* U 40 H1* U 40 3.693 1.110 -6.886 258 H3 U 40 H3 U 40 0.711 1.737 -3.318 259 H5 U 40 H5 U 40 4.480 3.211 -2.180 260 H6 U 40 H6 U 40 5.168 3.021 -4.478 261 1H5* C 41 1H5* C 41 1.062 4.731 -9.843 262 2H5* C 41 2H5* C 41 0.016 6.165 -9.875 263 H4* C 41 H4* C 41 -1.167 4.012 -9.509 264 H3* C 41 H3* C 41 -1.417 6.193 -7.452 265 1H2* C 41 1H2* C 41 -2.965 4.802 -6.251 266 2HO* C 41 2HO* C 41 -4.154 3.735 -7.763 267 H1* C 41 H1* C 41 -1.357 2.529 -6.426 268 1H4 C 41 H41 C 41 1.665 6.018 -1.749 269 2H4 C 41 H42 C 41 0.159 5.549 -0.989 270 H5 C 41 H5 C 41 2.120 5.657 -4.108 271 H6 C 41 H6 C 41 1.224 4.765 -6.195 272 1H5* U 42 1H5* U 42 -6.443 6.232 -9.366 273 2H5* U 42 2H5* U 42 -5.305 6.674 -8.077 274 H4* U 42 H4* U 42 -7.600 4.731 -7.976 275 H3* U 42 H3* U 42 -7.075 7.356 -6.620 276 1H2* U 42 1H2* U 42 -8.149 6.525 -4.635 277 2HO* U 42 2HO* U 42 -9.591 4.970 -4.732 278 H1* U 42 H1* U 42 -6.817 4.101 -4.592 279 H3 U 42 H3 U 42 -5.021 6.960 -1.452 280 H5 U 42 H5 U 42 -2.765 7.472 -4.962 281 H6 U 42 H6 U 42 -4.432 6.187 -6.132 282 1H5* G 43 1H5* G 43 -10.993 6.399 -5.478 283 2H5* G 43 2H5* G 43 -11.957 7.885 -5.500 284 H4* G 43 H4* G 43 -11.883 6.758 -3.301 285 H3* G 43 H3* G 43 -10.879 9.591 -3.492 286 1H2* G 43 1H2* G 43 -10.491 9.528 -1.124 287 2HO* G 43 2HO* G 43 -11.757 6.971 -1.101 288 H1* G 43 H1* G 43 -9.375 6.944 -1.117 289 H8 G 43 H8 G 43 -7.827 8.350 -4.089 290 H1 G 43 H1 G 43 -5.556 11.069 1.275 291 1H2 G 43 H21 G 43 -8.335 9.645 2.790 292 2H2 G 43 H22 G 43 -6.893 10.619 2.969 293 1H5* G 44 1H5* G 44 -13.632 13.171 -3.151 294 2H5* G 44 2H5* G 44 -12.224 12.097 -3.253 295 H4* G 44 H4* G 44 -14.145 11.754 -1.001 296 H3* G 44 H3* G 44 -12.315 14.118 -1.233 297 1H2* G 44 1H2* G 44 -11.642 13.826 1.050 298 2HO* G 44 2HO* G 44 -12.797 12.662 2.481 299 H1* G 44 H1* G 44 -11.328 11.054 0.919 300 H8 G 44 H8 G 44 -9.938 11.537 -2.272 301 H1 G 44 H1 G 44 -6.260 14.485 2.103 302 1H2 G 44 H21 G 44 -9.031 14.198 4.171 303 2H2 G 44 H22 G 44 -7.382 14.749 3.979 304 1H5* C 45 1H5* C 45 -13.635 14.865 2.401 305 2H5* C 45 2H5* C 45 -14.615 16.342 2.345 306 H4* C 45 H4* C 45 -13.088 16.629 4.103 307 H3* C 45 H3* C 45 -12.304 18.223 1.680 308 1H2* C 45 1H2* C 45 -10.383 19.023 2.861 309 2HO* C 45 2HO* C 45 -11.498 19.371 4.872 310 H1* C 45 H1* C 45 -9.738 16.556 4.072 311 1H4 C 45 H41 C 45 -7.205 16.252 -2.021 312 2H4 C 45 H42 C 45 -5.923 16.864 -1.002 313 H5 C 45 H5 C 45 -9.465 15.891 -1.222 314 H6 C 45 H6 C 45 -10.940 16.036 0.716 315 1H5* C 46 1H5* C 46 -12.577 23.286 3.524 316 2H5* C 46 2H5* C 46 -11.843 22.627 2.049 317 H4* C 46 H4* C 46 -10.619 23.312 4.668 318 H3* C 46 H3* C 46 -9.911 23.799 1.796 319 1H2* C 46 1H2* C 46 -7.581 23.782 2.366 320 2HO* C 46 2HO* C 46 -7.776 24.927 4.359 321 H1* C 46 H1* C 46 -7.692 21.519 3.986 322 1H4 C 46 H41 C 46 -8.047 19.047 -2.117 323 2H4 C 46 H42 C 46 -6.347 19.379 -1.872 324 H5 C 46 H5 C 46 -9.761 19.715 -0.536 325 H6 C 46 H6 C 46 -10.186 20.842 1.586 326 H3T C 46 H3T C 46 -9.658 25.783 2.532 327 1H ARG 47 2H ARG 47 -1.149 -6.488 3.396 328 2H ARG 47 1H ARG 47 -1.723 -4.942 3.799 329 3H ARG 47 3H ARG 47 -2.627 -5.940 2.765 330 HA ARG 47 HA ARG 47 -0.931 -5.819 1.071 331 1HB ARG 47 2HB ARG 47 -2.047 -3.275 2.232 332 2HB ARG 47 1HB ARG 47 -0.997 -3.213 0.816 333 1HG ARG 47 2HG ARG 47 -2.576 -5.086 -0.115 334 2HG ARG 47 1HG ARG 47 -3.702 -4.498 1.106 335 1HD ARG 47 2HD ARG 47 -4.032 -3.389 -1.098 336 2HD ARG 47 1HD ARG 47 -3.600 -2.245 0.172 337 HE ARG 47 HE ARG 47 -1.334 -2.146 -0.793 338 1HH1 ARG 47 1HH1 ARG 47 -0.314 -3.963 -2.360 339 2HH1 ARG 47 2HH1 ARG 47 -0.970 -3.814 -3.956 340 1HH2 ARG 47 1HH2 ARG 47 -3.695 -1.914 -2.940 341 2HH2 ARG 47 2HH2 ARG 47 -2.891 -2.650 -4.286 No H/Q in entry = 341 Start of MODEL 13 1 1H5* G 16 1H5* G 16 2.088 22.505 -5.847 2 2H5* G 16 2H5* G 16 0.414 21.948 -5.695 3 H4* G 16 H4* G 16 1.895 23.671 -3.714 4 H3* G 16 H3* G 16 1.437 20.707 -3.751 5 1H2* G 16 1H2* G 16 0.986 20.748 -1.395 6 2HO* G 16 2HO* G 16 1.852 23.469 -1.490 7 H1* G 16 H1* G 16 -0.653 23.004 -1.442 8 H8 G 16 H8 G 16 -0.900 20.639 -4.447 9 H1 G 16 H1 G 16 -5.012 19.453 0.353 10 1H2 G 16 H21 G 16 -3.225 21.889 2.063 11 2H2 G 16 H22 G 16 -4.542 20.737 2.082 12 H5T G 16 H5T G 16 1.359 24.610 -5.959 13 1H5* G 17 1H5* G 17 5.070 19.537 0.299 14 2H5* G 17 2H5* G 17 3.687 18.680 -0.409 15 H4* G 17 H4* G 17 3.744 20.669 1.835 16 H3* G 17 H3* G 17 2.908 17.797 1.625 17 1H2* G 17 1H2* G 17 1.128 18.192 3.180 18 2HO* G 17 2HO* G 17 1.076 19.923 4.506 19 H1* G 17 H1* G 17 0.274 20.603 2.068 20 H8 G 17 H8 G 17 1.290 18.461 -0.800 21 H1 G 17 H1 G 17 -4.490 16.964 1.589 22 1H2 G 17 H21 G 17 -3.574 19.014 4.236 23 2H2 G 17 H22 G 17 -4.787 17.972 3.526 24 1H5* C 18 1H5* C 18 2.821 15.403 5.820 25 2H5* C 18 2H5* C 18 2.012 15.362 4.241 26 H4* C 18 H4* C 18 1.024 16.769 6.720 27 H3* C 18 H3* C 18 0.307 14.093 5.577 28 1H2* C 18 1H2* C 18 -2.007 14.499 6.096 29 2HO* C 18 2HO* C 18 -1.834 15.533 8.083 30 H1* C 18 H1* C 18 -2.076 17.068 5.052 31 1H4 C 18 H41 C 18 -1.852 13.290 -0.346 32 2H4 C 18 H42 C 18 -3.501 13.129 0.220 33 H5 C 18 H5 C 18 -0.132 14.443 0.917 34 H6 C 18 H6 C 18 0.350 15.664 2.975 35 1H5* C 19 1H5* C 19 -1.213 10.644 8.143 36 2H5* C 19 2H5* C 19 -1.286 11.053 6.417 37 H4* C 19 H4* C 19 -3.446 11.534 8.469 38 H3* C 19 H3* C 19 -3.090 9.318 6.488 39 1H2* C 19 1H2* C 19 -5.417 9.417 5.911 40 2HO* C 19 2HO* C 19 -6.839 10.080 7.334 41 H1* C 19 H1* C 19 -5.561 12.174 5.678 42 1H4 C 19 H41 C 19 -2.245 10.478 0.244 43 2H4 C 19 H42 C 19 -3.864 9.894 -0.068 44 H5 C 19 H5 C 19 -1.559 11.371 2.391 45 H6 C 19 H6 C 19 -2.286 11.882 4.663 46 1H5* A 20 1H5* A 20 -6.397 8.065 8.296 47 2H5* A 20 2H5* A 20 -6.285 6.373 8.818 48 H4* A 20 H4* A 20 -8.154 6.643 7.342 49 H3* A 20 H3* A 20 -5.882 5.022 6.226 50 1H2* A 20 1H2* A 20 -7.131 4.719 4.211 51 2HO* A 20 2HO* A 20 -9.166 4.276 4.984 52 H1* A 20 H1* A 20 -8.144 7.358 4.095 53 H8 A 20 H8 A 20 -4.562 7.671 5.005 54 1H6 A 20 H61 A 20 -2.600 7.446 0.552 55 2H6 A 20 H62 A 20 -3.240 7.007 -1.016 56 H2 A 20 H2 A 20 -7.550 5.911 -0.408 57 1H5* G 21 1H5* G 21 -8.048 0.500 4.794 58 2H5* G 21 2H5* G 21 -6.670 1.512 4.316 59 H4* G 21 H4* G 21 -9.477 1.566 3.232 60 H3* G 21 H3* G 21 -6.848 0.714 2.068 61 1H2* G 21 1H2* G 21 -7.556 1.549 -0.090 62 2HO* G 21 2HO* G 21 -9.710 1.366 -0.306 63 H1* G 21 H1* G 21 -8.144 4.024 0.885 64 H8 G 21 H8 G 21 -5.707 3.241 3.414 65 H1 G 21 H1 G 21 -2.889 3.735 -2.341 66 1H2 G 21 H21 G 21 -6.105 3.437 -3.597 67 2H2 G 21 H22 G 21 -4.398 3.613 -3.935 68 1H5* A 22 1H5* A 22 -10.117 -2.230 -1.202 69 2H5* A 22 2H5* A 22 -8.598 -1.834 -0.373 70 H4* A 22 H4* A 22 -9.798 -0.402 -2.744 71 H3* A 22 H3* A 22 -7.547 -2.381 -2.565 72 1H2* A 22 1H2* A 22 -6.292 -1.092 -4.134 73 2HO* A 22 2HO* A 22 -8.748 0.270 -4.637 74 H1* A 22 H1* A 22 -7.094 1.454 -3.177 75 H8 A 22 H8 A 22 -6.219 -0.145 -0.058 76 1H6 A 22 H61 A 22 -1.389 0.368 -0.144 77 2H6 A 22 H62 A 22 -0.244 0.729 -1.418 78 H2 A 22 H2 A 22 -2.597 1.100 -5.223 79 1H5* U 23 1H5* U 23 -6.424 -1.644 -6.067 80 2H5* U 23 2H5* U 23 -8.099 -1.992 -6.533 81 H4* U 23 H4* U 23 -6.865 -2.253 -8.472 82 H3* U 23 H3* U 23 -8.257 -4.439 -7.683 83 1H2* U 23 1H2* U 23 -6.407 -5.610 -6.666 84 2HO* U 23 2HO* U 23 -7.222 -6.811 -8.564 85 H1* U 23 H1* U 23 -4.652 -4.636 -8.986 86 H3 U 23 H3 U 23 -0.873 -6.386 -7.368 87 H5 U 23 H5 U 23 -3.023 -5.487 -3.867 88 H6 U 23 H6 U 23 -4.832 -4.725 -5.267 89 1H5* U 25 1H5* U 25 -11.076 -1.838 -8.211 90 2H5* U 25 2H5* U 25 -11.108 -2.206 -9.947 91 H4* U 25 H4* U 25 -9.930 -0.331 -10.519 92 H3* U 25 H3* U 25 -8.140 -0.745 -8.507 93 1H2* U 25 1H2* U 25 -9.542 0.208 -6.769 94 2HO* U 25 2HO* U 25 -8.882 2.602 -6.820 95 H1* U 25 H1* U 25 -10.263 2.311 -8.886 96 H3 U 25 H3 U 25 -13.326 4.631 -6.614 97 H5 U 25 H5 U 25 -12.986 1.110 -4.340 98 H6 U 25 H6 U 25 -11.422 0.289 -5.977 99 1H5* G 26 1H5* G 26 -5.745 -2.404 -11.355 100 2H5* G 26 2H5* G 26 -5.409 -1.866 -9.701 101 H4* G 26 H4* G 26 -4.066 -0.799 -12.173 102 H3* G 26 H3* G 26 -3.228 -3.049 -10.382 103 1H2* G 26 1H2* G 26 -0.971 -2.244 -10.408 104 2HO* G 26 2HO* G 26 -1.096 -1.680 -12.723 105 H1* G 26 H1* G 26 -1.588 0.450 -10.086 106 H8 G 26 H8 G 26 -4.061 -1.192 -7.923 107 H1 G 26 H1 G 26 1.849 -1.215 -5.398 108 1H2 G 26 H21 G 26 2.870 -0.354 -8.605 109 2H2 G 26 H22 G 26 3.331 -0.714 -6.957 110 1H5* A 27 1H5* A 27 0.334 -5.666 -12.764 111 2H5* A 27 2H5* A 27 0.012 -5.593 -11.019 112 H4* A 27 H4* A 27 2.023 -4.076 -12.647 113 H3* A 27 H3* A 27 2.232 -5.996 -10.354 114 1H2* A 27 1H2* A 27 4.112 -4.764 -9.503 115 2HO* A 27 2HO* A 27 3.943 -3.122 -11.830 116 H1* A 27 H1* A 27 2.954 -2.262 -9.761 117 H8 A 27 H8 A 27 -0.026 -4.183 -8.929 118 1H6 A 27 H61 A 27 0.525 -4.659 -4.120 119 2H6 A 27 H62 A 27 1.863 -4.366 -3.031 120 H2 A 27 H2 A 27 5.301 -2.934 -5.541 121 1H5* G 28 1H5* G 28 6.074 -5.566 -11.609 122 2H5* G 28 2H5* G 28 6.967 -7.100 -11.623 123 H4* G 28 H4* G 28 7.991 -5.427 -10.162 124 H3* G 28 H3* G 28 7.021 -7.986 -8.934 125 1H2* G 28 1H2* G 28 7.705 -7.210 -6.776 126 2HO* G 28 2HO* G 28 9.544 -5.924 -8.165 127 H1* G 28 H1* G 28 6.798 -4.571 -7.095 128 H8 G 28 H8 G 28 4.168 -6.717 -8.585 129 H1 G 28 H1 G 28 4.026 -6.628 -2.161 130 1H2 G 28 H21 G 28 7.158 -5.159 -2.425 131 2H2 G 28 H22 G 28 5.880 -5.736 -1.379 132 1H5* C 29 1H5* C 29 10.939 -6.932 -7.084 133 2H5* C 29 2H5* C 29 11.863 -8.429 -7.314 134 H4* C 29 H4* C 29 12.093 -7.765 -5.047 135 H3* C 29 H3* C 29 10.301 -10.156 -5.390 136 1H2* C 29 1H2* C 29 10.091 -10.255 -2.999 137 2HO* C 29 2HO* C 29 12.371 -9.714 -2.643 138 H1* C 29 H1* C 29 9.797 -7.460 -2.671 139 1H4 C 29 H41 C 29 3.949 -10.095 -4.369 140 2H4 C 29 H42 C 29 3.829 -9.633 -2.687 141 H5 C 29 H5 C 29 5.978 -9.841 -5.666 142 H6 C 29 H6 C 29 8.307 -9.123 -5.600 143 1H5* C 30 1H5* C 30 9.129 -12.408 -6.002 144 2H5* C 30 2H5* C 30 9.626 -11.737 -4.437 145 H4* C 30 H4* C 30 10.242 -14.584 -5.023 146 H3* C 30 H3* C 30 7.664 -14.064 -5.504 147 1H2* C 30 1H2* C 30 7.243 -12.857 -3.431 148 2HO* C 30 2HO* C 30 6.728 -15.628 -3.026 149 H1* C 30 H1* C 30 8.814 -15.074 -2.013 150 1H4 C 30 H41 C 30 8.454 -9.845 2.053 151 2H4 C 30 H42 C 30 8.553 -11.281 3.046 152 H5 C 30 H5 C 30 8.441 -9.919 -0.372 153 H6 C 30 H6 C 30 8.499 -11.380 -2.324 154 1H5* U 31 1H5* U 31 4.756 -17.956 -6.279 155 2H5* U 31 2H5* U 31 5.051 -16.547 -7.318 156 H4* U 31 H4* U 31 3.188 -16.807 -4.976 157 H3* U 31 H3* U 31 2.512 -17.246 -7.537 158 1H2* U 31 1H2* U 31 3.255 -15.117 -8.414 159 2HO* U 31 2HO* U 31 1.321 -13.750 -8.464 160 H1* U 31 H1* U 31 2.025 -13.768 -5.953 161 H3 U 31 H3 U 31 3.108 -9.921 -8.108 162 H5 U 31 H5 U 31 6.785 -11.873 -7.512 163 H6 U 31 H6 U 31 5.558 -13.792 -6.728 164 1H5* G 32 1H5* G 32 1.213 -20.320 -7.767 165 2H5* G 32 2H5* G 32 0.111 -20.710 -6.432 166 H4* G 32 H4* G 32 2.131 -21.181 -5.029 167 H3* G 32 H3* G 32 3.765 -20.031 -6.783 168 1H2* G 32 1H2* G 32 3.207 -21.443 -8.681 169 2HO* G 32 2HO* G 32 4.922 -23.065 -8.767 170 H1* G 32 H1* G 32 3.387 -23.879 -6.838 171 H8 G 32 H8 G 32 0.437 -22.606 -8.910 172 H1 G 32 H1 G 32 3.240 -27.956 -11.124 173 1H2 G 32 H21 G 32 5.602 -27.365 -8.648 174 2H2 G 32 H22 G 32 5.065 -28.385 -9.964 175 1H5* G 33 1H5* G 33 4.362 -19.232 -4.416 176 2H5* G 33 2H5* G 33 5.721 -18.199 -3.934 177 H4* G 33 H4* G 33 4.300 -18.508 -2.059 178 H3* G 33 H3* G 33 6.967 -18.933 -1.794 179 1H2* G 33 1H2* G 33 6.888 -21.344 -1.992 180 2HO* G 33 2HO* G 33 6.396 -20.672 0.732 181 H1* G 33 H1* G 33 4.336 -21.267 -0.292 182 H8 G 33 H8 G 33 5.516 -22.862 -3.619 183 H1 G 33 H1 G 33 3.028 -26.888 0.735 184 1H2 G 33 H21 G 33 2.795 -24.068 2.747 185 2H2 G 33 H22 G 33 2.524 -25.789 2.577 186 1H5* G 34 1H5* G 34 6.292 -14.962 1.167 187 2H5* G 34 2H5* G 34 6.706 -15.518 2.800 188 H4* G 34 H4* G 34 4.846 -14.382 3.329 189 H3* G 34 H3* G 34 4.234 -16.987 3.500 190 1H2* G 34 1H2* G 34 3.413 -17.202 1.210 191 2HO* G 34 2HO* G 34 1.062 -17.075 1.416 192 H1* G 34 H1* G 34 1.910 -14.574 1.696 193 H8 G 34 H8 G 34 4.174 -16.144 -1.022 194 H1 G 34 H1 G 34 -1.425 -13.705 -3.035 195 1H2 G 34 H21 G 34 -1.977 -13.036 0.325 196 2H2 G 34 H22 G 34 -2.575 -12.945 -1.316 197 1H5* A 35 1H5* A 35 0.486 -15.221 7.568 198 2H5* A 35 2H5* A 35 0.840 -16.513 6.407 199 H4* A 35 H4* A 35 0.214 -13.695 5.582 200 H3* A 35 H3* A 35 -1.720 -15.836 6.317 201 1H2* A 35 1H2* A 35 -3.028 -15.521 4.344 202 2HO* A 35 2HO* A 35 -2.966 -13.744 3.152 203 H1* A 35 H1* A 35 -0.914 -15.512 2.585 204 H8 A 35 H8 A 35 0.697 -17.796 4.790 205 1H6 A 35 H61 A 35 -1.818 -21.890 4.031 206 2H6 A 35 H62 A 35 -3.357 -22.228 3.270 207 H2 A 35 H2 A 35 -5.014 -18.294 1.873 208 1H5* G 36 1H5* G 36 -1.243 -10.027 5.171 209 2H5* G 36 2H5* G 36 -0.565 -10.666 3.661 210 H4* G 36 H4* G 36 0.762 -10.309 6.324 211 H3* G 36 H3* G 36 1.196 -9.141 3.607 212 1H2* G 36 1H2* G 36 3.578 -9.158 3.913 213 2HO* G 36 2HO* G 36 4.025 -8.754 6.005 214 H1* G 36 H1* G 36 3.696 -11.783 4.690 215 H8 G 36 H8 G 36 0.989 -12.638 2.708 216 H1 G 36 H1 G 36 5.520 -10.110 -1.086 217 1H2 G 36 H21 G 36 6.839 -8.839 1.861 218 2H2 G 36 H22 G 36 6.964 -8.966 0.122 219 1H5* C 37 1H5* C 37 3.451 -5.111 6.622 220 2H5* C 37 2H5* C 37 2.683 -5.801 5.178 221 H4* C 37 H4* C 37 5.563 -6.095 6.021 222 H3* C 37 H3* C 37 4.276 -4.362 3.939 223 1H2* C 37 1H2* C 37 6.117 -4.802 2.453 224 2HO* C 37 2HO* C 37 8.027 -5.395 3.187 225 H1* C 37 H1* C 37 6.153 -7.544 2.860 226 1H4 C 37 H41 C 37 0.753 -6.713 -0.830 227 2H4 C 37 H42 C 37 2.066 -6.436 -1.951 228 H5 C 37 H5 C 37 1.096 -7.010 1.553 229 H6 C 37 H6 C 37 2.758 -7.063 3.336 230 1H5* U 38 1H5* U 38 8.139 -3.298 3.515 231 2H5* U 38 2H5* U 38 8.281 -1.541 3.717 232 H4* U 38 H4* U 38 9.286 -2.215 1.643 233 H3* U 38 H3* U 38 6.777 -0.579 1.373 234 1H2* U 38 1H2* U 38 7.015 -0.690 -1.008 235 2HO* U 38 2HO* U 38 9.169 -0.374 -1.343 236 H1* U 38 H1* U 38 7.773 -3.407 -1.088 237 H3 U 38 H3 U 38 3.640 -2.940 -3.030 238 H5 U 38 H5 U 38 2.942 -3.464 1.082 239 H6 U 38 H6 U 38 5.304 -3.191 1.443 240 1H5* C 39 1H5* C 39 8.493 3.513 -1.629 241 2H5* C 39 2H5* C 39 6.911 2.792 -1.273 242 H4* C 39 H4* C 39 8.840 2.134 -3.475 243 H3* C 39 H3* C 39 6.035 3.191 -3.426 244 1H2* C 39 1H2* C 39 5.535 1.939 -5.413 245 2HO* C 39 2HO* C 39 7.547 2.297 -6.483 246 H1* C 39 H1* C 39 6.719 -0.432 -4.573 247 1H4 C 39 H41 C 39 1.133 -0.298 -1.094 248 2H4 C 39 H42 C 39 0.632 -0.781 -2.699 249 H5 C 39 H5 C 39 3.384 0.437 -0.583 250 H6 C 39 H6 C 39 5.606 0.853 -1.507 251 1H5* U 40 1H5* U 40 5.137 5.742 -7.958 252 2H5* U 40 2H5* U 40 4.374 5.768 -6.355 253 H4* U 40 H4* U 40 4.275 3.662 -8.483 254 H3* U 40 H3* U 40 2.187 5.224 -6.990 255 1H2* U 40 1H2* U 40 0.724 3.345 -7.110 256 2HO* U 40 2HO* U 40 2.604 2.093 -8.849 257 H1* U 40 H1* U 40 2.710 1.393 -6.624 258 H3 U 40 H3 U 40 -0.562 1.887 -3.295 259 H5 U 40 H5 U 40 2.968 3.775 -2.026 260 H6 U 40 H6 U 40 3.804 3.562 -4.274 261 1H5* C 41 1H5* C 41 -0.956 7.817 -9.905 262 2H5* C 41 2H5* C 41 -0.233 7.324 -8.362 263 H4* C 41 H4* C 41 -1.347 5.429 -10.425 264 H3* C 41 H3* C 41 -2.743 6.724 -8.112 265 1H2* C 41 1H2* C 41 -3.803 4.637 -7.579 266 2HO* C 41 2HO* C 41 -4.064 3.093 -9.033 267 H1* C 41 H1* C 41 -1.512 3.082 -7.804 268 1H4 C 41 H41 C 41 -0.330 6.064 -2.082 269 2H4 C 41 H42 C 41 -1.751 5.111 -1.719 270 H5 C 41 H5 C 41 0.532 6.342 -4.329 271 H6 C 41 H6 C 41 0.222 5.744 -6.670 272 1H5* U 42 1H5* U 42 -5.730 4.396 -9.339 273 2H5* U 42 2H5* U 42 -7.012 5.454 -9.959 274 H4* U 42 H4* U 42 -7.975 3.891 -8.447 275 H3* U 42 H3* U 42 -7.905 6.717 -7.455 276 1H2* U 42 1H2* U 42 -8.878 6.035 -5.382 277 2HO* U 42 2HO* U 42 -10.432 4.596 -5.850 278 H1* U 42 H1* U 42 -7.350 3.705 -5.064 279 H3 U 42 H3 U 42 -6.170 6.994 -2.013 280 H5 U 42 H5 U 42 -3.521 7.290 -5.261 281 H6 U 42 H6 U 42 -4.960 5.793 -6.475 282 1H5* G 43 1H5* G 43 -12.547 8.357 -6.412 283 2H5* G 43 2H5* G 43 -10.910 8.908 -6.006 284 H4* G 43 H4* G 43 -12.765 7.154 -4.429 285 H3* G 43 H3* G 43 -11.529 9.841 -3.939 286 1H2* G 43 1H2* G 43 -11.311 9.321 -1.606 287 2HO* G 43 2HO* G 43 -12.242 7.420 -0.736 288 H1* G 43 H1* G 43 -10.309 6.747 -1.967 289 H8 G 43 H8 G 43 -8.736 8.472 -4.773 290 H1 G 43 H1 G 43 -6.144 10.192 0.855 291 1H2 G 43 H21 G 43 -8.953 8.702 2.248 292 2H2 G 43 H22 G 43 -7.448 9.553 2.513 293 1H5* G 44 1H5* G 44 -14.007 12.872 -1.112 294 2H5* G 44 2H5* G 44 -12.318 12.746 -1.642 295 H4* G 44 H4* G 44 -13.534 11.740 0.922 296 H3* G 44 H3* G 44 -11.693 14.028 0.325 297 1H2* G 44 1H2* G 44 -10.477 13.573 2.350 298 2HO* G 44 2HO* G 44 -11.486 12.685 3.986 299 H1* G 44 H1* G 44 -10.266 10.840 1.943 300 H8 G 44 H8 G 44 -10.021 11.700 -1.518 301 H1 G 44 H1 G 44 -4.898 13.885 1.695 302 1H2 G 44 H21 G 44 -6.829 13.346 4.525 303 2H2 G 44 H22 G 44 -5.307 13.890 3.858 304 1H5* C 45 1H5* C 45 -12.324 14.563 4.144 305 2H5* C 45 2H5* C 45 -13.033 16.143 4.527 306 H4* C 45 H4* C 45 -11.123 15.877 5.888 307 H3* C 45 H3* C 45 -10.683 17.842 3.655 308 1H2* C 45 1H2* C 45 -8.454 18.189 4.444 309 2HO* C 45 2HO* C 45 -8.805 18.268 6.661 310 H1* C 45 H1* C 45 -7.910 15.477 4.967 311 1H4 C 45 H41 C 45 -6.962 16.154 -1.521 312 2H4 C 45 H42 C 45 -5.452 16.648 -0.788 313 H5 C 45 H5 C 45 -8.948 15.644 -0.232 314 H6 C 45 H6 C 45 -9.888 15.522 2.016 315 1H5* C 46 1H5* C 46 -12.355 22.421 4.892 316 2H5* C 46 2H5* C 46 -11.776 21.151 3.797 317 H4* C 46 H4* C 46 -10.439 22.011 6.362 318 H3* C 46 H3* C 46 -9.926 22.888 3.541 319 1H2* C 46 1H2* C 46 -7.563 22.778 3.935 320 2HO* C 46 2HO* C 46 -7.069 23.450 5.905 321 H1* C 46 H1* C 46 -7.596 20.323 5.261 322 1H4 C 46 H41 C 46 -8.343 18.773 -1.118 323 2H4 C 46 H42 C 46 -6.618 18.964 -0.900 324 H5 C 46 H5 C 46 -9.954 19.268 0.622 325 H6 C 46 H6 C 46 -10.236 20.070 2.909 326 H3T C 46 H3T C 46 -9.682 24.012 6.111 327 1H ARG 47 2H ARG 47 0.945 -2.131 0.620 328 2H ARG 47 1H ARG 47 -0.579 -1.407 0.424 329 3H ARG 47 3H ARG 47 0.231 -1.287 1.909 330 HA ARG 47 HA ARG 47 -1.518 -2.916 2.084 331 1HB ARG 47 2HB ARG 47 -0.329 -3.752 -0.496 332 2HB ARG 47 1HB ARG 47 -0.773 -5.074 0.583 333 1HG ARG 47 2HG ARG 47 -2.860 -4.809 -0.274 334 2HG ARG 47 1HG ARG 47 -2.958 -3.412 0.800 335 1HD ARG 47 2HD ARG 47 -2.033 -1.992 -1.035 336 2HD ARG 47 1HD ARG 47 -2.080 -3.396 -2.102 337 HE ARG 47 HE ARG 47 -4.537 -2.237 -0.846 338 1HH1 ARG 47 1HH2 ARG 47 -5.743 -4.346 -1.875 339 2HH1 ARG 47 2HH2 ARG 47 -5.822 -4.183 -3.595 340 1HH2 ARG 47 1HH1 ARG 47 -3.363 -1.733 -3.743 341 2HH2 ARG 47 2HH1 ARG 47 -4.484 -2.686 -4.657 No H/Q in entry = 341 Start of MODEL 14 1 1H5* G 16 1H5* G 16 3.783 22.734 -4.863 2 2H5* G 16 2H5* G 16 2.052 22.379 -4.972 3 H4* G 16 H4* G 16 3.390 24.182 -2.962 4 H3* G 16 H3* G 16 2.452 21.342 -2.739 5 1H2* G 16 1H2* G 16 1.592 21.798 -0.549 6 2HO* G 16 2HO* G 16 3.273 23.090 0.248 7 H1* G 16 H1* G 16 0.407 24.243 -1.189 8 H8 G 16 H8 G 16 -0.081 22.072 -4.168 9 H1 G 16 H1 G 16 -4.145 20.745 0.636 10 1H2 G 16 H21 G 16 -2.058 22.764 2.538 11 2H2 G 16 H22 G 16 -3.489 21.759 2.479 12 H5T G 16 H5T G 16 3.230 24.957 -5.213 13 1H5* G 17 1H5* G 17 4.363 19.094 1.292 14 2H5* G 17 2H5* G 17 2.970 18.931 0.205 15 H4* G 17 H4* G 17 3.110 20.539 2.751 16 H3* G 17 H3* G 17 1.886 17.868 2.162 17 1H2* G 17 1H2* G 17 -0.006 18.439 3.536 18 2HO* G 17 2HO* G 17 0.075 19.995 5.017 19 H1* G 17 H1* G 17 -0.390 20.957 2.446 20 H8 G 17 H8 G 17 0.669 19.482 -0.621 21 H1 G 17 H1 G 17 -4.890 16.875 1.289 22 1H2 G 17 H21 G 17 -4.138 18.292 4.366 23 2H2 G 17 H22 G 17 -5.253 17.342 3.411 24 1H5* C 18 1H5* C 18 1.011 18.308 6.042 25 2H5* C 18 2H5* C 18 1.751 16.989 6.970 26 H4* C 18 H4* C 18 -0.567 17.184 7.546 27 H3* C 18 H3* C 18 0.137 14.694 6.012 28 1H2* C 18 1H2* C 18 -2.149 14.016 6.161 29 2HO* C 18 2HO* C 18 -2.453 16.133 8.052 30 H1* C 18 H1* C 18 -3.237 16.617 5.777 31 1H4 C 18 H41 C 18 -2.266 14.146 -0.268 32 2H4 C 18 H42 C 18 -3.903 13.705 0.164 33 H5 C 18 H5 C 18 -0.736 15.218 1.282 34 H6 C 18 H6 C 18 -0.477 16.082 3.549 35 1H5* C 19 1H5* C 19 -1.465 10.693 8.545 36 2H5* C 19 2H5* C 19 -1.427 11.407 6.921 37 H4* C 19 H4* C 19 -3.709 11.653 8.878 38 H3* C 19 H3* C 19 -3.286 9.642 6.691 39 1H2* C 19 1H2* C 19 -5.617 9.834 6.102 40 2HO* C 19 2HO* C 19 -7.019 10.373 7.592 41 H1* C 19 H1* C 19 -5.660 12.603 6.096 42 1H4 C 19 H41 C 19 -2.257 11.176 0.631 43 2H4 C 19 H42 C 19 -3.919 10.840 0.201 44 H5 C 19 H5 C 19 -1.566 11.734 2.886 45 H6 C 19 H6 C 19 -2.328 12.071 5.178 46 1H5* A 20 1H5* A 20 -6.790 8.396 8.094 47 2H5* A 20 2H5* A 20 -6.695 6.685 8.553 48 H4* A 20 H4* A 20 -8.508 6.993 7.029 49 H3* A 20 H3* A 20 -6.181 5.476 5.874 50 1H2* A 20 1H2* A 20 -7.430 5.235 3.840 51 2HO* A 20 2HO* A 20 -9.638 6.350 5.266 52 H1* A 20 H1* A 20 -8.388 7.881 3.801 53 H8 A 20 H8 A 20 -4.930 8.396 4.838 54 1H6 A 20 H61 A 20 -2.662 8.012 0.549 55 2H6 A 20 H62 A 20 -3.156 7.409 -1.017 56 H2 A 20 H2 A 20 -7.415 6.045 -0.608 57 1H5* G 21 1H5* G 21 -9.566 3.206 5.001 58 2H5* G 21 2H5* G 21 -9.216 1.468 5.065 59 H4* G 21 H4* G 21 -10.029 2.231 2.870 60 H3* G 21 H3* G 21 -7.291 0.984 3.009 61 1H2* G 21 1H2* G 21 -7.160 1.214 0.618 62 2HO* G 21 2HO* G 21 -9.236 0.665 -0.010 63 H1* G 21 H1* G 21 -8.185 3.828 0.567 64 H8 G 21 H8 G 21 -5.975 3.670 3.539 65 H1 G 21 H1 G 21 -2.731 4.036 -2.003 66 1H2 G 21 H21 G 21 -5.790 3.295 -3.465 67 2H2 G 21 H22 G 21 -4.089 3.637 -3.690 68 1H5* A 22 1H5* A 22 -8.612 -2.797 -0.995 69 2H5* A 22 2H5* A 22 -7.083 -2.181 -0.335 70 H4* A 22 H4* A 22 -8.881 -0.889 -2.378 71 H3* A 22 H3* A 22 -6.172 -2.158 -2.590 72 1H2* A 22 1H2* A 22 -5.530 -0.465 -4.187 73 2HO* A 22 2HO* A 22 -8.193 0.540 -3.972 74 H1* A 22 H1* A 22 -6.405 1.659 -2.668 75 H8 A 22 H8 A 22 -5.487 -0.176 0.219 76 1H6 A 22 H61 A 22 -0.632 0.122 0.095 77 2H6 A 22 H62 A 22 0.511 0.525 -1.166 78 H2 A 22 H2 A 22 -1.882 1.354 -4.874 79 1H5* U 23 1H5* U 23 -8.716 -2.960 -5.946 80 2H5* U 23 2H5* U 23 -8.994 -4.514 -6.752 81 H4* U 23 H4* U 23 -7.475 -2.507 -7.729 82 H3* U 23 H3* U 23 -8.150 -4.943 -8.726 83 1H2* U 23 1H2* U 23 -6.362 -6.168 -7.643 84 2HO* U 23 2HO* U 23 -4.628 -6.288 -9.247 85 H1* U 23 H1* U 23 -4.554 -3.779 -8.321 86 H3 U 23 H3 U 23 -1.082 -6.336 -6.921 87 H5 U 23 H5 U 23 -3.677 -6.209 -3.614 88 H6 U 23 H6 U 23 -5.298 -5.118 -5.023 89 1H5* U 25 1H5* U 25 -10.445 -1.218 -9.280 90 2H5* U 25 2H5* U 25 -9.797 -0.669 -10.839 91 H4* U 25 H4* U 25 -8.485 1.026 -9.748 92 H3* U 25 H3* U 25 -8.487 -0.379 -7.405 93 1H2* U 25 1H2* U 25 -10.782 0.103 -6.827 94 2HO* U 25 2HO* U 25 -9.455 1.036 -5.175 95 H1* U 25 H1* U 25 -10.269 2.905 -7.969 96 H3 U 25 H3 U 25 -14.362 4.415 -6.962 97 H5 U 25 H5 U 25 -15.102 0.439 -8.115 98 H6 U 25 H6 U 25 -12.723 0.148 -8.375 99 1H5* G 26 1H5* G 26 -6.323 -0.769 -10.412 100 2H5* G 26 2H5* G 26 -5.444 -1.100 -8.907 101 H4* G 26 H4* G 26 -4.512 0.190 -11.428 102 H3* G 26 H3* G 26 -3.552 -2.110 -9.770 103 1H2* G 26 1H2* G 26 -1.279 -1.584 -10.352 104 2HO* G 26 2HO* G 26 -0.759 -0.290 -12.023 105 H1* G 26 H1* G 26 -1.470 1.124 -9.861 106 H8 G 26 H8 G 26 -3.789 -0.329 -7.381 107 H1 G 26 H1 G 26 2.383 -1.105 -5.784 108 1H2 G 26 H21 G 26 3.027 -0.140 -9.055 109 2H2 G 26 H22 G 26 3.674 -0.644 -7.509 110 1H5* A 27 1H5* A 27 -0.931 -5.339 -12.386 111 2H5* A 27 2H5* A 27 -1.070 -4.987 -10.652 112 H4* A 27 H4* A 27 0.958 -3.934 -12.611 113 H3* A 27 H3* A 27 1.148 -5.862 -10.326 114 1H2* A 27 1H2* A 27 3.297 -4.957 -9.735 115 2HO* A 27 2HO* A 27 4.463 -4.310 -11.390 116 H1* A 27 H1* A 27 2.525 -2.301 -9.865 117 H8 A 27 H8 A 27 -0.618 -3.708 -8.709 118 1H6 A 27 H61 A 27 0.358 -4.437 -4.001 119 2H6 A 27 H62 A 27 1.831 -4.388 -3.060 120 H2 A 27 H2 A 27 5.166 -3.413 -5.906 121 1H5* G 28 1H5* G 28 5.670 -8.541 -11.489 122 2H5* G 28 2H5* G 28 4.598 -8.601 -10.076 123 H4* G 28 H4* G 28 6.947 -6.823 -10.614 124 H3* G 28 H3* G 28 6.265 -8.787 -8.455 125 1H2* G 28 1H2* G 28 7.391 -7.418 -6.844 126 2HO* G 28 2HO* G 28 8.793 -5.827 -7.408 127 H1* G 28 H1* G 28 6.334 -4.988 -7.723 128 H8 G 28 H8 G 28 3.287 -6.679 -8.181 129 H1 G 28 H1 G 28 4.891 -6.826 -1.956 130 1H2 G 28 H21 G 28 8.076 -6.024 -3.081 131 2H2 G 28 H22 G 28 7.036 -6.374 -1.719 132 1H5* C 29 1H5* C 29 10.028 -8.538 -7.594 133 2H5* C 29 2H5* C 29 10.900 -10.083 -7.650 134 H4* C 29 H4* C 29 11.200 -9.238 -5.484 135 H3* C 29 H3* C 29 9.199 -11.478 -5.533 136 1H2* C 29 1H2* C 29 8.896 -11.227 -3.168 137 2HO* C 29 2HO* C 29 11.163 -10.882 -2.715 138 H1* C 29 H1* C 29 8.834 -8.420 -3.180 139 1H4 C 29 H41 C 29 2.789 -10.241 -5.102 140 2H4 C 29 H42 C 29 2.734 -10.236 -3.353 141 H5 C 29 H5 C 29 4.837 -9.902 -6.358 142 H6 C 29 H6 C 29 7.230 -9.470 -6.183 143 1H5* C 30 1H5* C 30 11.791 -14.816 -2.112 144 2H5* C 30 2H5* C 30 10.067 -14.882 -2.524 145 H4* C 30 H4* C 30 11.376 -13.407 -0.251 146 H3* C 30 H3* C 30 10.607 -15.970 -0.103 147 1H2* C 30 1H2* C 30 8.320 -15.628 -0.843 148 2HO* C 30 2HO* C 30 8.438 -16.482 1.419 149 H1* C 30 H1* C 30 8.222 -13.156 0.965 150 1H4 C 30 H41 C 30 3.407 -12.401 -3.507 151 2H4 C 30 H42 C 30 2.604 -12.575 -1.962 152 H5 C 30 H5 C 30 5.804 -12.653 -3.784 153 H6 C 30 H6 C 30 7.905 -13.128 -2.636 154 1H5* U 31 1H5* U 31 8.888 -18.721 2.583 155 2H5* U 31 2H5* U 31 10.317 -18.403 3.586 156 H4* U 31 H4* U 31 10.429 -20.568 2.479 157 H3* U 31 H3* U 31 12.576 -18.947 2.711 158 1H2* U 31 1H2* U 31 12.385 -17.903 0.534 159 2HO* U 31 2HO* U 31 13.871 -20.313 0.203 160 H1* U 31 H1* U 31 11.697 -20.666 -0.600 161 H3 U 31 H3 U 31 12.107 -18.443 -4.578 162 H5 U 31 H5 U 31 8.755 -16.749 -2.685 163 H6 U 31 H6 U 31 9.354 -17.967 -0.696 164 1H5* G 32 1H5* G 32 12.549 -19.119 5.400 165 2H5* G 32 2H5* G 32 13.167 -20.567 6.221 166 H4* G 32 H4* G 32 10.318 -19.602 6.050 167 H3* G 32 H3* G 32 11.995 -18.740 7.924 168 1H2* G 32 1H2* G 32 12.814 -20.915 8.627 169 2HO* G 32 2HO* G 32 10.485 -20.804 10.234 170 H1* G 32 H1* G 32 9.934 -21.946 8.623 171 H8 G 32 H8 G 32 13.259 -22.967 6.936 172 H1 G 32 H1 G 32 10.536 -27.388 10.731 173 1H2 G 32 H21 G 32 8.190 -24.919 11.397 174 2H2 G 32 H22 G 32 8.733 -26.556 11.684 175 1H5* G 33 1H5* G 33 6.637 -17.456 8.561 176 2H5* G 33 2H5* G 33 7.285 -19.104 8.675 177 H4* G 33 H4* G 33 5.647 -17.996 6.397 178 H3* G 33 H3* G 33 4.469 -18.651 8.718 179 1H2* G 33 1H2* G 33 5.382 -20.886 8.906 180 2HO* G 33 2HO* G 33 3.731 -22.321 8.113 181 H1* G 33 H1* G 33 4.858 -21.273 5.913 182 H8 G 33 H8 G 33 8.296 -21.432 7.383 183 H1 G 33 H1 G 33 5.549 -27.197 6.627 184 1H2 G 33 H21 G 33 2.658 -25.384 5.986 185 2H2 G 33 H22 G 33 3.415 -26.955 6.130 186 1H5* G 34 1H5* G 34 -0.441 -17.665 7.573 187 2H5* G 34 2H5* G 34 -0.726 -17.849 5.831 188 H4* G 34 H4* G 34 -0.975 -15.533 7.052 189 H3* G 34 H3* G 34 -0.967 -16.120 4.420 190 1H2* G 34 1H2* G 34 1.423 -15.993 4.088 191 2HO* G 34 2HO* G 34 1.845 -13.796 3.325 192 H1* G 34 H1* G 34 1.458 -13.528 5.908 193 H8 G 34 H8 G 34 3.529 -15.022 3.584 194 H1 G 34 H1 G 34 6.659 -14.830 9.199 195 1H2 G 34 H21 G 34 3.516 -14.309 10.576 196 2H2 G 34 H22 G 34 5.235 -14.490 10.845 197 1H5* A 35 1H5* A 35 -4.485 -11.261 4.513 198 2H5* A 35 2H5* A 35 -4.306 -12.582 3.343 199 H4* A 35 H4* A 35 -1.918 -11.074 4.338 200 H3* A 35 H3* A 35 -3.771 -9.504 3.207 201 1H2* A 35 1H2* A 35 -4.109 -10.854 1.216 202 2HO* A 35 2HO* A 35 -2.750 -9.838 -0.442 203 H1* A 35 H1* A 35 -1.066 -11.162 1.048 204 H8 A 35 H8 A 35 -3.922 -13.745 1.159 205 1H6 A 35 H61 A 35 -3.136 -15.713 -3.223 206 2H6 A 35 H62 A 35 -2.043 -15.326 -4.532 207 H2 A 35 H2 A 35 0.345 -11.751 -3.223 208 1H5* G 36 1H5* G 36 -0.804 -10.344 6.079 209 2H5* G 36 2H5* G 36 -0.088 -8.914 6.849 210 H4* G 36 H4* G 36 1.476 -10.643 7.081 211 H3* G 36 H3* G 36 2.276 -8.651 4.992 212 1H2* G 36 1H2* G 36 4.248 -9.938 4.515 213 2HO* G 36 2HO* G 36 3.530 -11.833 6.499 214 H1* G 36 H1* G 36 2.950 -12.371 4.330 215 H8 G 36 H8 G 36 0.173 -10.753 2.965 216 H1 G 36 H1 G 36 5.211 -9.802 -0.905 217 1H2 G 36 H21 G 36 7.112 -10.776 1.824 218 2H2 G 36 H22 G 36 7.083 -10.241 0.158 219 1H5* C 37 1H5* C 37 5.526 -8.737 6.260 220 2H5* C 37 2H5* C 37 6.210 -7.281 7.009 221 H4* C 37 H4* C 37 7.658 -7.829 5.261 222 H3* C 37 H3* C 37 5.881 -5.527 4.507 223 1H2* C 37 1H2* C 37 6.916 -5.460 2.354 224 2HO* C 37 2HO* C 37 9.063 -5.705 2.845 225 H1* C 37 H1* C 37 7.053 -8.260 2.002 226 1H4 C 37 H41 C 37 0.938 -6.566 0.182 227 2H4 C 37 H42 C 37 1.917 -6.393 -1.258 228 H5 C 37 H5 C 37 1.879 -7.072 2.362 229 H6 C 37 H6 C 37 3.941 -7.521 3.587 230 1H5* U 38 1H5* U 38 8.328 -1.535 3.210 231 2H5* U 38 2H5* U 38 6.879 -2.399 2.658 232 H4* U 38 H4* U 38 9.626 -2.481 1.416 233 H3* U 38 H3* U 38 7.136 -1.014 0.613 234 1H2* U 38 1H2* U 38 7.612 -1.505 -1.691 235 2HO* U 38 2HO* U 38 9.632 -1.715 -2.282 236 H1* U 38 H1* U 38 8.167 -4.190 -1.294 237 H3 U 38 H3 U 38 3.964 -3.591 -3.142 238 H5 U 38 H5 U 38 3.446 -3.835 1.024 239 H6 U 38 H6 U 38 5.833 -3.653 1.260 240 1H5* C 39 1H5* C 39 9.996 0.395 -1.950 241 2H5* C 39 2H5* C 39 9.822 2.127 -2.294 242 H4* C 39 H4* C 39 9.639 0.731 -4.299 243 H3* C 39 H3* C 39 7.238 2.382 -3.538 244 1H2* C 39 1H2* C 39 6.146 1.565 -5.509 245 2HO* C 39 2HO* C 39 7.947 1.682 -6.924 246 H1* C 39 H1* C 39 6.989 -1.099 -5.195 247 1H4 C 39 H41 C 39 1.828 -0.524 -1.140 248 2H4 C 39 H42 C 39 1.135 -0.860 -2.710 249 H5 C 39 H5 C 39 4.183 -0.075 -0.810 250 H6 C 39 H6 C 39 6.355 0.091 -1.909 251 1H5* U 40 1H5* U 40 6.449 5.645 -7.810 252 2H5* U 40 2H5* U 40 5.816 5.547 -6.155 253 H4* U 40 H4* U 40 5.347 3.683 -8.467 254 H3* U 40 H3* U 40 3.528 5.435 -6.834 255 1H2* U 40 1H2* U 40 1.809 3.796 -7.061 256 2HO* U 40 2HO* U 40 1.989 2.091 -8.579 257 H1* U 40 H1* U 40 3.542 1.535 -6.863 258 H3 U 40 H3 U 40 0.343 1.807 -3.464 259 H5 U 40 H5 U 40 3.971 3.341 -2.003 260 H6 U 40 H6 U 40 4.806 3.320 -4.262 261 1H5* C 41 1H5* C 41 -0.250 7.092 -10.011 262 2H5* C 41 2H5* C 41 -0.196 7.035 -8.238 263 H4* C 41 H4* C 41 -1.567 5.255 -10.177 264 H3* C 41 H3* C 41 -2.304 6.591 -7.602 265 1H2* C 41 1H2* C 41 -3.834 4.813 -7.077 266 2HO* C 41 2HO* C 41 -4.755 4.012 -8.851 267 H1* C 41 H1* C 41 -2.018 2.804 -7.552 268 1H4 C 41 H41 C 41 0.526 5.420 -2.094 269 2H4 C 41 H42 C 41 -0.978 4.722 -1.537 270 H5 C 41 H5 C 41 1.105 5.600 -4.445 271 H6 C 41 H6 C 41 0.368 5.126 -6.721 272 1H5* U 42 1H5* U 42 -7.169 6.817 -9.964 273 2H5* U 42 2H5* U 42 -5.946 7.170 -8.729 274 H4* U 42 H4* U 42 -7.928 4.901 -8.766 275 H3* U 42 H3* U 42 -7.762 7.408 -7.124 276 1H2* U 42 1H2* U 42 -8.554 6.177 -5.211 277 2HO* U 42 2HO* U 42 -9.986 4.822 -6.631 278 H1* U 42 H1* U 42 -6.815 4.044 -5.534 279 H3 U 42 H3 U 42 -5.369 6.833 -2.147 280 H5 U 42 H5 U 42 -3.390 8.053 -5.648 281 H6 U 42 H6 U 42 -4.883 6.638 -6.898 282 1H5* G 43 1H5* G 43 -11.233 6.108 -5.781 283 2H5* G 43 2H5* G 43 -12.482 7.353 -5.973 284 H4* G 43 H4* G 43 -12.423 6.725 -3.692 285 H3* G 43 H3* G 43 -11.206 9.443 -4.148 286 1H2* G 43 1H2* G 43 -10.918 9.604 -1.765 287 2HO* G 43 2HO* G 43 -12.492 7.224 -1.658 288 H1* G 43 H1* G 43 -9.964 6.972 -1.465 289 H8 G 43 H8 G 43 -8.370 8.154 -4.566 290 H1 G 43 H1 G 43 -5.763 10.763 0.701 291 1H2 G 43 H21 G 43 -8.573 9.526 2.318 292 2H2 G 43 H22 G 43 -7.067 10.407 2.441 293 1H5* G 44 1H5* G 44 -13.983 9.642 -0.914 294 2H5* G 44 2H5* G 44 -14.825 11.202 -0.949 295 H4* G 44 H4* G 44 -13.674 10.673 1.193 296 H3* G 44 H3* G 44 -12.965 13.202 -0.279 297 1H2* G 44 1H2* G 44 -11.460 13.731 1.496 298 2HO* G 44 2HO* G 44 -12.456 13.340 3.365 299 H1* G 44 H1* G 44 -10.621 11.025 1.946 300 H8 G 44 H8 G 44 -10.327 11.595 -1.674 301 H1 G 44 H1 G 44 -5.615 14.430 1.661 302 1H2 G 44 H21 G 44 -7.636 13.830 4.418 303 2H2 G 44 H22 G 44 -6.137 14.486 3.801 304 1H5* C 45 1H5* C 45 -13.958 17.124 2.737 305 2H5* C 45 2H5* C 45 -12.625 16.703 1.642 306 H4* C 45 H4* C 45 -12.677 16.411 4.643 307 H3* C 45 H3* C 45 -11.394 18.455 2.868 308 1H2* C 45 1H2* C 45 -9.442 18.449 4.263 309 2HO* C 45 2HO* C 45 -10.000 18.268 6.327 310 H1* C 45 H1* C 45 -9.250 15.681 4.487 311 1H4 C 45 H41 C 45 -7.098 16.829 -1.635 312 2H4 C 45 H42 C 45 -5.770 17.338 -0.617 313 H5 C 45 H5 C 45 -9.263 16.190 -0.753 314 H6 C 45 H6 C 45 -10.584 15.904 1.277 315 1H5* C 46 1H5* C 46 -10.683 22.557 6.358 316 2H5* C 46 2H5* C 46 -10.293 22.461 4.628 317 H4* C 46 H4* C 46 -8.640 21.861 7.010 318 H3* C 46 H3* C 46 -8.184 23.232 4.384 319 1H2* C 46 1H2* C 46 -5.873 22.593 4.447 320 2HO* C 46 2HO* C 46 -4.873 22.150 6.283 321 H1* C 46 H1* C 46 -6.316 19.953 5.219 322 1H4 C 46 H41 C 46 -7.965 19.908 -1.157 323 2H4 C 46 H42 C 46 -6.216 19.952 -1.170 324 H5 C 46 H5 C 46 -9.275 20.154 0.870 325 H6 C 46 H6 C 46 -9.167 20.489 3.284 326 H3T C 46 H3T C 46 -8.536 24.509 6.090 327 1H ARG 47 3H ARG 47 -1.021 -1.843 3.099 328 2H ARG 47 2H ARG 47 -0.997 -0.969 1.642 329 3H ARG 47 1H ARG 47 -2.316 -1.974 2.010 330 HA ARG 47 HA ARG 47 -0.977 -3.933 1.825 331 1HB ARG 47 2HB ARG 47 -1.044 -1.931 -0.389 332 2HB ARG 47 1HB ARG 47 -0.046 -3.366 -0.625 333 1HG ARG 47 2HG ARG 47 -1.849 -4.754 -0.768 334 2HG ARG 47 1HG ARG 47 -2.732 -3.895 0.494 335 1HD ARG 47 2HD ARG 47 -3.788 -3.707 -1.777 336 2HD ARG 47 1HD ARG 47 -3.379 -2.152 -1.056 337 HE ARG 47 HE ARG 47 -1.182 -2.496 -2.524 338 1HH1 ARG 47 1HH2 ARG 47 -4.308 -1.817 -3.345 339 2HH1 ARG 47 2HH2 ARG 47 -4.190 -2.284 -5.009 340 1HH2 ARG 47 1HH1 ARG 47 -1.063 -3.748 -4.645 341 2HH2 ARG 47 2HH1 ARG 47 -2.342 -3.369 -5.747 No H/Q in entry = 341 Start of MODEL 15 1 1H5* G 16 1H5* G 16 5.988 22.154 -4.135 2 2H5* G 16 2H5* G 16 4.314 21.713 -4.510 3 H4* G 16 H4* G 16 5.282 23.672 -2.439 4 H3* G 16 H3* G 16 4.129 20.911 -2.217 5 1H2* G 16 1H2* G 16 2.884 21.587 -0.283 6 2HO* G 16 2HO* G 16 4.286 22.858 0.847 7 H1* G 16 H1* G 16 2.003 24.018 -1.322 8 H8 G 16 H8 G 16 2.007 21.656 -4.190 9 H1 G 16 H1 G 16 -3.012 20.852 -0.250 10 1H2 G 16 H21 G 16 -1.244 22.920 1.908 11 2H2 G 16 H22 G 16 -2.686 21.972 1.622 12 H5T G 16 H5T G 16 5.552 24.247 -4.871 13 1H5* G 17 1H5* G 17 4.882 18.719 2.018 14 2H5* G 17 2H5* G 17 3.704 18.709 0.691 15 H4* G 17 H4* G 17 3.519 20.354 3.214 16 H3* G 17 H3* G 17 2.296 17.701 2.542 17 1H2* G 17 1H2* G 17 0.233 18.397 3.560 18 2HO* G 17 2HO* G 17 0.165 19.943 5.033 19 H1* G 17 H1* G 17 0.147 20.896 2.354 20 H8 G 17 H8 G 17 1.624 19.109 -0.405 21 H1 G 17 H1 G 17 -4.451 17.233 0.560 22 1H2 G 17 H21 G 17 -4.130 18.832 3.624 23 2H2 G 17 H22 G 17 -5.150 17.921 2.531 24 1H5* C 18 1H5* C 18 1.145 18.381 6.352 25 2H5* C 18 2H5* C 18 1.482 17.003 7.418 26 H4* C 18 H4* C 18 -0.842 17.660 7.555 27 H3* C 18 H3* C 18 -0.293 14.947 6.386 28 1H2* C 18 1H2* C 18 -2.637 14.625 6.100 29 2HO* C 18 2HO* C 18 -3.469 15.312 8.025 30 H1* C 18 H1* C 18 -3.217 17.311 5.351 31 1H4 C 18 H41 C 18 -1.608 14.208 -0.241 32 2H4 C 18 H42 C 18 -3.328 13.950 -0.049 33 H5 C 18 H5 C 18 -0.235 15.266 1.458 34 H6 C 18 H6 C 18 -0.240 16.273 3.683 35 1H5* C 19 1H5* C 19 -1.549 11.224 8.673 36 2H5* C 19 2H5* C 19 -1.726 11.024 6.919 37 H4* C 19 H4* C 19 -3.667 11.986 8.952 38 H3* C 19 H3* C 19 -3.753 10.052 6.670 39 1H2* C 19 1H2* C 19 -6.063 10.589 6.263 40 2HO* C 19 2HO* C 19 -7.296 11.690 7.702 41 H1* C 19 H1* C 19 -5.748 13.326 6.336 42 1H4 C 19 H41 C 19 -2.757 11.656 0.691 43 2H4 C 19 H42 C 19 -4.462 11.665 0.302 44 H5 C 19 H5 C 19 -1.917 11.937 2.946 45 H6 C 19 H6 C 19 -2.543 12.288 5.277 46 1H5* A 20 1H5* A 20 -7.246 9.224 8.068 47 2H5* A 20 2H5* A 20 -7.317 7.540 8.625 48 H4* A 20 H4* A 20 -9.121 7.885 7.133 49 H3* A 20 H3* A 20 -6.927 6.203 5.954 50 1H2* A 20 1H2* A 20 -8.224 6.002 3.947 51 2HO* A 20 2HO* A 20 -10.328 7.355 5.321 52 H1* A 20 H1* A 20 -8.976 8.701 3.836 53 H8 A 20 H8 A 20 -5.562 9.191 4.860 54 1H6 A 20 H61 A 20 -3.191 8.337 0.697 55 2H6 A 20 H62 A 20 -3.656 7.590 -0.816 56 H2 A 20 H2 A 20 -7.950 6.342 -0.388 57 1H5* G 21 1H5* G 21 -10.363 4.171 5.113 58 2H5* G 21 2H5* G 21 -10.194 2.421 5.348 59 H4* G 21 H4* G 21 -10.878 2.987 3.078 60 H3* G 21 H3* G 21 -8.207 1.639 3.400 61 1H2* G 21 1H2* G 21 -8.002 1.642 1.006 62 2HO* G 21 2HO* G 21 -10.698 2.586 0.962 63 H1* G 21 H1* G 21 -8.908 4.279 0.679 64 H8 G 21 H8 G 21 -6.786 4.300 3.722 65 H1 G 21 H1 G 21 -3.386 4.079 -1.731 66 1H2 G 21 H21 G 21 -6.426 3.316 -3.217 67 2H2 G 21 H22 G 21 -4.710 3.583 -3.420 68 1H5* A 22 1H5* A 22 -9.894 -2.330 -0.412 69 2H5* A 22 2H5* A 22 -8.313 -1.936 0.291 70 H4* A 22 H4* A 22 -9.820 -0.377 -1.806 71 H3* A 22 H3* A 22 -7.451 -2.203 -1.994 72 1H2* A 22 1H2* A 22 -6.401 -0.718 -3.533 73 2HO* A 22 2HO* A 22 -7.545 0.476 -4.870 74 H1* A 22 H1* A 22 -7.220 1.688 -2.293 75 H8 A 22 H8 A 22 -6.111 0.120 0.678 76 1H6 A 22 H61 A 22 -1.279 0.391 0.211 77 2H6 A 22 H62 A 22 -0.220 0.668 -1.154 78 H2 A 22 H2 A 22 -2.851 1.176 -4.758 79 1H5* U 23 1H5* U 23 -6.564 -1.425 -5.365 80 2H5* U 23 2H5* U 23 -8.210 -1.827 -5.887 81 H4* U 23 H4* U 23 -6.853 -1.985 -7.780 82 H3* U 23 H3* U 23 -8.299 -4.194 -7.120 83 1H2* U 23 1H2* U 23 -6.481 -5.421 -6.111 84 2HO* U 23 2HO* U 23 -7.181 -6.667 -7.918 85 H1* U 23 H1* U 23 -4.678 -4.311 -8.338 86 H3 U 23 H3 U 23 -1.032 -6.405 -6.801 87 H5 U 23 H5 U 23 -3.045 -5.356 -3.259 88 H6 U 23 H6 U 23 -4.827 -4.480 -4.626 89 1H5* U 25 1H5* U 25 -10.942 -1.297 -7.614 90 2H5* U 25 2H5* U 25 -11.112 -1.841 -9.294 91 H4* U 25 H4* U 25 -9.684 -0.182 -10.103 92 H3* U 25 H3* U 25 -8.105 -0.322 -7.880 93 1H2* U 25 1H2* U 25 -9.577 0.972 -6.457 94 2HO* U 25 2HO* U 25 -7.988 2.833 -7.923 95 H1* U 25 H1* U 25 -10.087 2.701 -8.941 96 H3 U 25 H3 U 25 -13.142 5.441 -7.188 97 H5 U 25 H5 U 25 -13.348 2.112 -4.629 98 H6 U 25 H6 U 25 -11.660 1.056 -5.985 99 1H5* G 26 1H5* G 26 -6.098 -0.672 -11.245 100 2H5* G 26 2H5* G 26 -5.777 -2.201 -10.405 101 H4* G 26 H4* G 26 -3.953 -0.639 -11.744 102 H3* G 26 H3* G 26 -3.634 -2.948 -9.870 103 1H2* G 26 1H2* G 26 -1.287 -2.497 -9.694 104 2HO* G 26 2HO* G 26 -0.744 -2.047 -11.806 105 H1* G 26 H1* G 26 -1.494 0.271 -9.486 106 H8 G 26 H8 G 26 -4.350 -0.948 -7.506 107 H1 G 26 H1 G 26 1.274 -1.672 -4.485 108 1H2 G 26 H21 G 26 2.658 -0.953 -7.587 109 2H2 G 26 H22 G 26 2.929 -1.343 -5.903 110 1H5* A 27 1H5* A 27 -0.035 -5.824 -12.132 111 2H5* A 27 2H5* A 27 -0.290 -5.550 -10.398 112 H4* A 27 H4* A 27 1.687 -4.202 -12.226 113 H3* A 27 H3* A 27 2.007 -6.194 -10.012 114 1H2* A 27 1H2* A 27 4.006 -5.074 -9.283 115 2HO* A 27 2HO* A 27 5.078 -3.642 -10.527 116 H1* A 27 H1* A 27 2.945 -2.520 -9.352 117 H8 A 27 H8 A 27 -0.038 -4.423 -8.421 118 1H6 A 27 H61 A 27 0.746 -5.036 -3.677 119 2H6 A 27 H62 A 27 2.132 -4.780 -2.641 120 H2 A 27 H2 A 27 5.454 -3.279 -5.264 121 1H5* G 28 1H5* G 28 6.860 -6.375 -12.086 122 2H5* G 28 2H5* G 28 6.705 -8.023 -11.448 123 H4* G 28 H4* G 28 8.502 -6.265 -10.558 124 H3* G 28 H3* G 28 7.145 -8.460 -9.009 125 1H2* G 28 1H2* G 28 8.401 -7.726 -7.074 126 2HO* G 28 2HO* G 28 9.636 -5.794 -8.771 127 H1* G 28 H1* G 28 7.764 -5.046 -7.418 128 H8 G 28 H8 G 28 4.831 -7.061 -8.605 129 H1 G 28 H1 G 28 5.102 -6.439 -2.215 130 1H2 G 28 H21 G 28 8.282 -5.174 -2.784 131 2H2 G 28 H22 G 28 7.045 -5.592 -1.619 132 1H5* C 29 1H5* C 29 9.914 -12.748 -9.068 133 2H5* C 29 2H5* C 29 8.563 -11.700 -8.594 134 H4* C 29 H4* C 29 11.480 -11.056 -8.193 135 H3* C 29 H3* C 29 9.542 -12.365 -6.314 136 1H2* C 29 1H2* C 29 10.498 -11.064 -4.489 137 2HO* C 29 2HO* C 29 12.519 -10.455 -4.777 138 H1* C 29 H1* C 29 10.069 -8.696 -5.778 139 1H4 C 29 H41 C 29 3.752 -10.162 -5.236 140 2H4 C 29 H42 C 29 4.259 -10.297 -3.570 141 H5 C 29 H5 C 29 5.301 -9.976 -7.079 142 H6 C 29 H6 C 29 7.654 -9.828 -7.691 143 1H5* C 30 1H5* C 30 14.958 -11.074 -5.150 144 2H5* C 30 2H5* C 30 15.174 -12.545 -4.187 145 H4* C 30 H4* C 30 15.336 -10.935 -2.609 146 H3* C 30 H3* C 30 13.087 -12.423 -2.245 147 1H2* C 30 1H2* C 30 11.545 -10.764 -3.071 148 2HO* C 30 2HO* C 30 12.080 -10.028 -0.373 149 H1* C 30 H1* C 30 13.320 -8.660 -1.727 150 1H4 C 30 H41 C 30 8.874 -5.384 -5.264 151 2H4 C 30 H42 C 30 10.345 -4.763 -5.978 152 H5 C 30 H5 C 30 8.848 -7.251 -3.709 153 H6 C 30 H6 C 30 10.243 -8.813 -2.458 154 1H5* U 31 1H5* U 31 11.851 -13.869 -1.553 155 2H5* U 31 2H5* U 31 11.770 -14.736 -0.008 156 H4* U 31 H4* U 31 11.895 -16.198 -1.999 157 H3* U 31 H3* U 31 13.039 -16.746 0.389 158 1H2* U 31 1H2* U 31 15.239 -15.891 -0.134 159 2HO* U 31 2HO* U 31 15.956 -17.872 0.296 160 H1* U 31 H1* U 31 14.943 -17.137 -2.919 161 H3 U 31 H3 U 31 19.193 -15.884 -3.740 162 H5 U 31 H5 U 31 17.342 -12.337 -2.449 163 H6 U 31 H6 U 31 15.373 -13.631 -1.951 164 1H5* G 32 1H5* G 32 14.656 -21.150 -0.635 165 2H5* G 32 2H5* G 32 14.144 -20.341 -2.130 166 H4* G 32 H4* G 32 12.724 -22.349 -2.606 167 H3* G 32 H3* G 32 13.165 -23.266 -0.078 168 1H2* G 32 1H2* G 32 15.522 -23.722 -0.368 169 2HO* G 32 2HO* G 32 15.567 -26.032 -1.210 170 H1* G 32 H1* G 32 14.817 -24.720 -3.184 171 H8 G 32 H8 G 32 17.336 -22.031 -2.258 172 H1 G 32 H1 G 32 19.919 -27.631 -4.085 173 1H2 G 32 H21 G 32 16.658 -28.817 -3.952 174 2H2 G 32 H22 G 32 18.343 -29.162 -4.271 175 1H5* G 33 1H5* G 33 10.350 -21.633 -0.410 176 2H5* G 33 2H5* G 33 8.807 -22.126 -1.133 177 H4* G 33 H4* G 33 9.758 -19.789 -1.638 178 H3* G 33 H3* G 33 7.901 -21.161 -3.014 179 1H2* G 33 1H2* G 33 9.414 -22.341 -4.486 180 2HO* G 33 2HO* G 33 9.312 -21.282 -6.469 181 H1* G 33 H1* G 33 11.034 -19.759 -4.787 182 H8 G 33 H8 G 33 11.208 -23.608 -4.412 183 H1 G 33 H1 G 33 16.033 -20.860 -7.659 184 1H2 G 33 H21 G 33 14.459 -17.873 -6.852 185 2H2 G 33 H22 G 33 15.795 -18.669 -7.653 186 1H5* G 34 1H5* G 34 8.464 -18.071 -0.789 187 2H5* G 34 2H5* G 34 8.388 -19.650 0.018 188 H4* G 34 H4* G 34 6.290 -19.056 1.059 189 H3* G 34 H3* G 34 5.715 -17.232 -0.833 190 1H2* G 34 1H2* G 34 7.470 -15.663 -0.300 191 2HO* G 34 2HO* G 34 6.467 -13.974 0.716 192 H1* G 34 H1* G 34 6.903 -16.121 2.675 193 H8 G 34 H8 G 34 8.266 -13.538 1.418 194 H1 G 34 H1 G 34 13.350 -16.930 3.425 195 1H2 G 34 H21 G 34 11.161 -19.624 3.411 196 2H2 G 34 H22 G 34 12.783 -19.041 3.706 197 1H5* A 35 1H5* A 35 2.248 -15.890 -1.645 198 2H5* A 35 2H5* A 35 3.875 -15.984 -0.948 199 H4* A 35 H4* A 35 2.930 -15.299 1.233 200 H3* A 35 H3* A 35 0.444 -15.908 0.518 201 1H2* A 35 1H2* A 35 0.300 -14.407 -1.384 202 2HO* A 35 2HO* A 35 -0.740 -12.407 -0.447 203 H1* A 35 H1* A 35 1.561 -12.205 0.323 204 H8 A 35 H8 A 35 2.812 -13.748 -2.952 205 1H6 A 35 H61 A 35 2.148 -9.846 -5.786 206 2H6 A 35 H62 A 35 1.410 -8.283 -5.518 207 H2 A 35 H2 A 35 -0.045 -8.239 -1.268 208 1H5* G 36 1H5* G 36 2.004 -13.652 5.323 209 2H5* G 36 2H5* G 36 1.998 -13.035 3.658 210 H4* G 36 H4* G 36 4.353 -14.104 5.209 211 H3* G 36 H3* G 36 3.550 -11.308 4.468 212 1H2* G 36 1H2* G 36 5.850 -10.774 4.032 213 2HO* G 36 2HO* G 36 6.830 -11.871 5.752 214 H1* G 36 H1* G 36 6.422 -13.086 2.595 215 H8 G 36 H8 G 36 2.896 -11.681 2.138 216 H1 G 36 H1 G 36 7.301 -9.475 -1.999 217 1H2 G 36 H21 G 36 9.555 -11.228 -0.033 218 2H2 G 36 H22 G 36 9.290 -10.216 -1.436 219 1H5* C 37 1H5* C 37 5.229 -7.631 6.686 220 2H5* C 37 2H5* C 37 4.420 -8.129 5.186 221 H4* C 37 H4* C 37 7.405 -7.995 5.601 222 H3* C 37 H3* C 37 5.538 -5.933 4.485 223 1H2* C 37 1H2* C 37 7.111 -5.445 2.743 224 2HO* C 37 2HO* C 37 9.038 -5.508 3.903 225 H1* C 37 H1* C 37 7.731 -8.098 2.142 226 1H4 C 37 H41 C 37 1.863 -7.242 -0.725 227 2H4 C 37 H42 C 37 2.971 -6.380 -1.769 228 H5 C 37 H5 C 37 2.526 -8.183 1.409 229 H6 C 37 H6 C 37 4.386 -8.504 2.956 230 1H5* U 38 1H5* U 38 7.484 -1.455 4.227 231 2H5* U 38 2H5* U 38 6.181 -2.352 3.423 232 H4* U 38 H4* U 38 9.036 -2.042 2.503 233 H3* U 38 H3* U 38 6.480 -0.791 1.560 234 1H2* U 38 1H2* U 38 7.234 -0.987 -0.717 235 2HO* U 38 2HO* U 38 9.444 -0.498 -0.384 236 H1* U 38 H1* U 38 8.035 -3.629 -0.511 237 H3 U 38 H3 U 38 3.939 -3.269 -2.648 238 H5 U 38 H5 U 38 3.134 -3.956 1.424 239 H6 U 38 H6 U 38 5.476 -3.619 1.869 240 1H5* C 39 1H5* C 39 8.196 3.392 -1.322 241 2H5* C 39 2H5* C 39 6.631 2.588 -1.094 242 H4* C 39 H4* C 39 8.826 1.954 -3.035 243 H3* C 39 H3* C 39 5.952 2.758 -3.340 244 1H2* C 39 1H2* C 39 5.791 1.365 -5.298 245 2HO* C 39 2HO* C 39 7.534 0.583 -6.332 246 H1* C 39 H1* C 39 6.918 -0.863 -4.125 247 1H4 C 39 H41 C 39 1.091 -0.543 -1.077 248 2H4 C 39 H42 C 39 0.677 -1.022 -2.708 249 H5 C 39 H5 C 39 3.328 0.131 -0.430 250 H6 C 39 H6 C 39 5.616 0.464 -1.212 251 1H5* U 40 1H5* U 40 6.500 3.791 -7.014 252 2H5* U 40 2H5* U 40 5.603 5.285 -7.350 253 H4* U 40 H4* U 40 4.661 3.179 -8.340 254 H3* U 40 H3* U 40 2.945 4.966 -6.627 255 1H2* U 40 1H2* U 40 1.113 3.470 -7.052 256 2HO* U 40 2HO* U 40 1.041 2.257 -8.800 257 H1* U 40 H1* U 40 2.617 1.122 -6.693 258 H3 U 40 H3 U 40 -0.459 1.742 -3.288 259 H5 U 40 H5 U 40 3.164 3.437 -1.999 260 H6 U 40 H6 U 40 4.004 3.164 -4.239 261 1H5* C 41 1H5* C 41 0.543 4.218 -10.072 262 2H5* C 41 2H5* C 41 -0.355 5.708 -10.421 263 H4* C 41 H4* C 41 -1.759 3.698 -9.971 264 H3* C 41 H3* C 41 -2.129 6.193 -8.331 265 1H2* C 41 1H2* C 41 -3.867 5.088 -7.121 266 2HO* C 41 2HO* C 41 -5.117 3.963 -8.437 267 H1* C 41 H1* C 41 -2.583 2.555 -7.026 268 1H4 C 41 H41 C 41 -0.169 5.681 -1.783 269 2H4 C 41 H42 C 41 -1.744 5.122 -1.264 270 H5 C 41 H5 C 41 0.584 5.556 -4.084 271 H6 C 41 H6 C 41 -0.012 4.845 -6.340 272 1H5* U 42 1H5* U 42 -7.531 6.474 -9.876 273 2H5* U 42 2H5* U 42 -6.804 7.478 -8.607 274 H4* U 42 H4* U 42 -8.320 4.947 -8.422 275 H3* U 42 H3* U 42 -8.206 7.496 -6.847 276 1H2* U 42 1H2* U 42 -8.865 6.307 -4.869 277 2HO* U 42 2HO* U 42 -9.260 4.065 -6.595 278 H1* U 42 H1* U 42 -7.112 4.177 -5.211 279 H3 U 42 H3 U 42 -5.712 7.152 -1.921 280 H5 U 42 H5 U 42 -3.628 8.085 -5.449 281 H6 U 42 H6 U 42 -5.144 6.644 -6.639 282 1H5* G 43 1H5* G 43 -11.435 5.930 -4.975 283 2H5* G 43 2H5* G 43 -12.780 6.984 -5.457 284 H4* G 43 H4* G 43 -12.901 6.856 -3.134 285 H3* G 43 H3* G 43 -11.665 9.458 -3.986 286 1H2* G 43 1H2* G 43 -11.428 10.066 -1.683 287 2HO* G 43 2HO* G 43 -13.103 7.813 -1.175 288 H1* G 43 H1* G 43 -10.564 7.534 -0.802 289 H8 G 43 H8 G 43 -8.899 8.205 -4.065 290 H1 G 43 H1 G 43 -6.157 11.268 0.878 291 1H2 G 43 H21 G 43 -9.020 10.370 2.619 292 2H2 G 43 H22 G 43 -7.471 11.182 2.643 293 1H5* G 44 1H5* G 44 -14.322 13.226 -1.786 294 2H5* G 44 2H5* G 44 -12.663 12.908 -2.333 295 H4* G 44 H4* G 44 -13.740 12.245 0.406 296 H3* G 44 H3* G 44 -12.310 14.719 -0.519 297 1H2* G 44 1H2* G 44 -11.012 14.704 1.479 298 2HO* G 44 2HO* G 44 -12.950 12.837 2.412 299 H1* G 44 H1* G 44 -10.695 11.887 1.623 300 H8 G 44 H8 G 44 -9.788 12.166 -1.769 301 H1 G 44 H1 G 44 -5.523 15.311 1.875 302 1H2 G 44 H21 G 44 -7.990 15.182 4.315 303 2H2 G 44 H22 G 44 -6.378 15.699 3.869 304 1H5* C 45 1H5* C 45 -12.770 18.510 -0.410 305 2H5* C 45 2H5* C 45 -12.160 16.851 -0.266 306 H4* C 45 H4* C 45 -12.707 18.110 2.306 307 H3* C 45 H3* C 45 -10.870 19.567 0.443 308 1H2* C 45 1H2* C 45 -9.259 19.802 2.212 309 2HO* C 45 2HO* C 45 -10.764 20.198 3.916 310 H1* C 45 H1* C 45 -9.382 17.165 3.067 311 1H4 C 45 H41 C 45 -6.094 16.682 -2.629 312 2H4 C 45 H42 C 45 -4.945 17.456 -1.561 313 H5 C 45 H5 C 45 -8.401 16.274 -2.010 314 H6 C 45 H6 C 45 -10.063 16.512 -0.240 315 1H5* C 46 1H5* C 46 -10.406 24.298 3.097 316 2H5* C 46 2H5* C 46 -9.632 23.770 1.590 317 H4* C 46 H4* C 46 -8.699 23.593 4.398 318 H3* C 46 H3* C 46 -7.446 24.335 1.778 319 1H2* C 46 1H2* C 46 -5.320 23.554 2.572 320 2HO* C 46 2HO* C 46 -4.998 22.983 4.731 321 H1* C 46 H1* C 46 -6.268 21.173 3.655 322 1H4 C 46 H41 C 46 -6.349 20.011 -2.834 323 2H4 C 46 H42 C 46 -4.677 19.794 -2.368 324 H5 C 46 H5 C 46 -8.041 20.858 -1.317 325 H6 C 46 H6 C 46 -8.466 21.666 0.945 326 H3T C 46 H3T C 46 -7.801 26.050 2.885 327 1H ARG 47 3H ARG 47 0.665 -6.911 0.938 328 2H ARG 47 2H ARG 47 1.160 -5.331 0.556 329 3H ARG 47 1H ARG 47 0.618 -5.697 2.123 330 HA ARG 47 HA ARG 47 -1.601 -6.089 1.344 331 1HB ARG 47 2HB ARG 47 -0.845 -3.741 1.852 332 2HB ARG 47 1HB ARG 47 -0.533 -3.524 0.129 333 1HG ARG 47 2HG ARG 47 -3.134 -4.626 0.326 334 2HG ARG 47 1HG ARG 47 -3.045 -3.352 1.545 335 1HD ARG 47 2HD ARG 47 -2.331 -1.738 -0.119 336 2HD ARG 47 1HD ARG 47 -2.217 -2.998 -1.349 337 HE ARG 47 HE ARG 47 -4.792 -2.095 -0.125 338 1HH1 ARG 47 1HH1 ARG 47 -5.815 -4.301 -1.180 339 2HH1 ARG 47 2HH1 ARG 47 -5.869 -4.138 -2.902 340 1HH2 ARG 47 1HH2 ARG 47 -3.599 -1.511 -2.985 341 2HH2 ARG 47 2HH2 ARG 47 -4.628 -2.533 -3.926 No H/Q in entry = 341 Start of MODEL 16 1 1H5* G 16 1H5* G 16 7.450 14.783 -6.087 2 2H5* G 16 2H5* G 16 5.723 15.168 -6.157 3 H4* G 16 H4* G 16 7.870 16.519 -4.543 4 H3* G 16 H3* G 16 5.528 14.802 -3.794 5 1H2* G 16 1H2* G 16 5.145 16.164 -1.859 6 2HO* G 16 2HO* G 16 7.337 16.456 -1.251 7 H1* G 16 H1* G 16 5.480 18.618 -3.143 8 H8 G 16 H8 G 16 3.778 16.446 -5.622 9 H1 G 16 H1 G 16 -0.175 18.631 -1.046 10 1H2 G 16 H21 G 16 2.744 19.566 0.585 11 2H2 G 16 H22 G 16 0.995 19.509 0.604 12 H5T G 16 H5T G 16 7.831 16.281 -7.498 13 1H5* G 17 1H5* G 17 6.159 12.930 0.835 14 2H5* G 17 2H5* G 17 4.785 13.210 -0.254 15 H4* G 17 H4* G 17 5.875 15.038 1.875 16 H3* G 17 H3* G 17 3.348 13.439 1.673 17 1H2* G 17 1H2* G 17 2.135 15.235 2.726 18 2HO* G 17 2HO* G 17 3.128 16.874 3.773 19 H1* G 17 H1* G 17 3.179 17.237 1.131 20 H8 G 17 H8 G 17 3.216 14.793 -1.462 21 H1 G 17 H1 G 17 -2.840 16.054 0.296 22 1H2 G 17 H21 G 17 -1.397 17.475 3.114 23 2H2 G 17 H22 G 17 -2.863 17.085 2.242 24 1H5* C 18 1H5* C 18 2.795 14.983 5.196 25 2H5* C 18 2H5* C 18 2.707 13.717 6.436 26 H4* C 18 H4* C 18 0.807 15.116 6.674 27 H3* C 18 H3* C 18 0.137 12.420 5.520 28 1H2* C 18 1H2* C 18 -2.171 13.075 5.497 29 2HO* C 18 2HO* C 18 -2.910 14.470 6.911 30 H1* C 18 H1* C 18 -1.697 15.674 4.523 31 1H4 C 18 H41 C 18 -1.497 11.795 -0.809 32 2H4 C 18 H42 C 18 -3.194 12.146 -0.567 33 H5 C 18 H5 C 18 0.224 12.460 0.763 34 H6 C 18 H6 C 18 0.659 13.580 2.886 35 1H5* C 19 1H5* C 19 -2.658 13.022 8.473 36 2H5* C 19 2H5* C 19 -2.902 11.542 9.422 37 H4* C 19 H4* C 19 -4.986 12.337 8.468 38 H3* C 19 H3* C 19 -3.990 9.686 7.446 39 1H2* C 19 1H2* C 19 -5.931 9.549 6.070 40 2HO* C 19 2HO* C 19 -7.447 10.187 7.660 41 H1* C 19 H1* C 19 -6.035 12.341 5.455 42 1H4 C 19 H41 C 19 -2.234 9.565 0.826 43 2H4 C 19 H42 C 19 -3.856 9.578 0.167 44 H5 C 19 H5 C 19 -1.733 10.240 3.105 45 H6 C 19 H6 C 19 -2.689 11.049 5.201 46 1H5* A 20 1H5* A 20 -6.174 5.889 8.634 47 2H5* A 20 2H5* A 20 -5.330 5.727 7.081 48 H4* A 20 H4* A 20 -8.110 6.507 7.683 49 H3* A 20 H3* A 20 -6.754 4.895 5.552 50 1H2* A 20 1H2* A 20 -8.531 5.435 4.019 51 2HO* A 20 2HO* A 20 -10.461 5.946 4.741 52 H1* A 20 H1* A 20 -8.499 8.146 4.524 53 H8 A 20 H8 A 20 -4.981 7.710 5.060 54 1H6 A 20 H61 A 20 -3.351 7.161 0.510 55 2H6 A 20 H62 A 20 -4.141 6.822 -1.013 56 H2 A 20 H2 A 20 -8.531 6.443 -0.152 57 1H5* G 21 1H5* G 21 -10.306 3.777 4.837 58 2H5* G 21 2H5* G 21 -10.532 2.018 4.904 59 H4* G 21 H4* G 21 -11.235 2.779 2.768 60 H3* G 21 H3* G 21 -8.641 1.257 2.683 61 1H2* G 21 1H2* G 21 -8.662 1.519 0.284 62 2HO* G 21 2HO* G 21 -11.236 2.709 0.636 63 H1* G 21 H1* G 21 -9.247 4.237 0.355 64 H8 G 21 H8 G 21 -7.124 3.820 3.323 65 H1 G 21 H1 G 21 -3.773 3.434 -2.149 66 1H2 G 21 H21 G 21 -6.880 3.111 -3.657 67 2H2 G 21 H22 G 21 -5.143 3.175 -3.853 68 1H5* A 22 1H5* A 22 -11.063 -0.105 -0.437 69 2H5* A 22 2H5* A 22 -10.917 -1.863 -0.624 70 H4* A 22 H4* A 22 -10.401 -0.520 -2.664 71 H3* A 22 H3* A 22 -8.394 -2.474 -1.572 72 1H2* A 22 1H2* A 22 -6.904 -1.877 -3.338 73 2HO* A 22 2HO* A 22 -8.170 -1.867 -5.125 74 H1* A 22 H1* A 22 -7.574 0.896 -3.368 75 H8 A 22 H8 A 22 -6.963 -0.208 0.152 76 1H6 A 22 H61 A 22 -2.166 0.599 0.340 77 2H6 A 22 H62 A 22 -0.960 0.935 -0.881 78 H2 A 22 H2 A 22 -3.078 0.952 -4.838 79 1H5* U 23 1H5* U 23 -8.496 -5.397 -5.901 80 2H5* U 23 2H5* U 23 -6.904 -5.654 -5.158 81 H4* U 23 H4* U 23 -7.529 -3.257 -6.859 82 H3* U 23 H3* U 23 -7.694 -5.648 -8.078 83 1H2* U 23 1H2* U 23 -5.547 -6.505 -7.383 84 2HO* U 23 2HO* U 23 -4.306 -6.461 -9.188 85 H1* U 23 H1* U 23 -4.334 -3.747 -7.926 86 H3 U 23 H3 U 23 -0.492 -6.075 -7.017 87 H5 U 23 H5 U 23 -2.610 -5.917 -3.387 88 H6 U 23 H6 U 23 -4.495 -5.051 -4.609 89 1H5* U 25 1H5* U 25 -10.948 -2.182 -8.237 90 2H5* U 25 2H5* U 25 -10.516 -1.913 -9.937 91 H4* U 25 H4* U 25 -9.355 0.096 -9.398 92 H3* U 25 H3* U 25 -8.818 -0.802 -6.876 93 1H2* U 25 1H2* U 25 -11.039 -0.439 -6.001 94 2HO* U 25 2HO* U 25 -9.674 2.061 -5.840 95 H1* U 25 H1* U 25 -11.076 2.108 -7.711 96 H3 U 25 H3 U 25 -15.008 3.313 -5.873 97 H5 U 25 H5 U 25 -15.632 -0.695 -6.987 98 H6 U 25 H6 U 25 -13.304 -0.812 -7.595 99 1H5* G 26 1H5* G 26 -6.523 -1.551 -10.324 100 2H5* G 26 2H5* G 26 -5.972 -1.654 -8.641 101 H4* G 26 H4* G 26 -4.807 0.011 -10.867 102 H3* G 26 H3* G 26 -3.841 -2.485 -9.514 103 1H2* G 26 1H2* G 26 -1.593 -1.642 -9.575 104 2HO* G 26 2HO* G 26 -1.671 -0.691 -11.660 105 H1* G 26 H1* G 26 -2.210 0.903 -8.680 106 H8 G 26 H8 G 26 -4.535 -1.525 -6.997 107 H1 G 26 H1 G 26 1.274 -1.094 -4.283 108 1H2 G 26 H21 G 26 2.121 0.641 -7.169 109 2H2 G 26 H22 G 26 2.639 0.000 -5.626 110 1H5* A 27 1H5* A 27 -0.097 -4.447 -12.103 111 2H5* A 27 2H5* A 27 -0.541 -4.188 -10.404 112 H4* A 27 H4* A 27 1.228 -2.375 -12.043 113 H3* A 27 H3* A 27 1.982 -4.645 -10.232 114 1H2* A 27 1H2* A 27 3.780 -3.323 -9.338 115 2HO* A 27 2HO* A 27 4.596 -1.626 -10.378 116 H1* A 27 H1* A 27 2.286 -1.016 -8.971 117 H8 A 27 H8 A 27 -0.187 -3.658 -8.281 118 1H6 A 27 H61 A 27 0.944 -4.687 -3.673 119 2H6 A 27 H62 A 27 2.297 -4.270 -2.646 120 H2 A 27 H2 A 27 5.073 -1.737 -5.106 121 1H5* G 28 1H5* G 28 5.670 -3.242 -11.528 122 2H5* G 28 2H5* G 28 6.680 -4.643 -11.933 123 H4* G 28 H4* G 28 7.676 -3.216 -10.209 124 H3* G 28 H3* G 28 7.031 -6.062 -9.488 125 1H2* G 28 1H2* G 28 7.906 -5.665 -7.296 126 2HO* G 28 2HO* G 28 9.484 -4.282 -7.021 127 H1* G 28 H1* G 28 6.766 -3.104 -6.989 128 H8 G 28 H8 G 28 4.240 -5.337 -8.595 129 H1 G 28 H1 G 28 4.704 -6.138 -2.233 130 1H2 G 28 H21 G 28 7.576 -4.210 -2.512 131 2H2 G 28 H22 G 28 6.496 -5.110 -1.470 132 1H5* C 29 1H5* C 29 11.779 -7.812 -7.757 133 2H5* C 29 2H5* C 29 10.104 -8.379 -7.609 134 H4* C 29 H4* C 29 11.590 -6.427 -5.872 135 H3* C 29 H3* C 29 10.459 -9.162 -5.393 136 1H2* C 29 1H2* C 29 9.809 -8.515 -3.184 137 2HO* C 29 2HO* C 29 10.696 -6.830 -2.140 138 H1* C 29 H1* C 29 8.840 -5.974 -3.875 139 1H4 C 29 H41 C 29 3.868 -9.952 -5.520 140 2H4 C 29 H42 C 29 3.847 -9.973 -3.771 141 H5 C 29 H5 C 29 5.643 -8.903 -6.804 142 H6 C 29 H6 C 29 7.753 -7.687 -6.661 143 1H5* C 30 1H5* C 30 11.428 -9.330 -1.907 144 2H5* C 30 2H5* C 30 12.867 -10.364 -1.796 145 H4* C 30 H4* C 30 11.191 -11.118 -0.255 146 H3* C 30 H3* C 30 12.488 -12.867 -1.873 147 1H2* C 30 1H2* C 30 10.757 -13.039 -3.544 148 2HO* C 30 2HO* C 30 10.873 -15.047 -1.797 149 H1* C 30 H1* C 30 8.719 -13.007 -1.254 150 1H4 C 30 H41 C 30 5.556 -11.491 -6.887 151 2H4 C 30 H42 C 30 4.573 -12.668 -6.044 152 H5 C 30 H5 C 30 7.710 -10.743 -6.066 153 H6 C 30 H6 C 30 9.339 -10.951 -4.262 154 1H5* U 31 1H5* U 31 14.669 -13.673 -1.657 155 2H5* U 31 2H5* U 31 15.485 -14.702 -0.464 156 H4* U 31 H4* U 31 16.745 -12.675 -1.148 157 H3* U 31 H3* U 31 16.775 -13.776 1.347 158 1H2* U 31 1H2* U 31 15.153 -12.250 2.313 159 2HO* U 31 2HO* U 31 17.287 -11.987 3.356 160 H1* U 31 H1* U 31 16.527 -10.060 0.656 161 H3 U 31 H3 U 31 14.028 -7.106 3.031 162 H5 U 31 H5 U 31 11.217 -9.591 1.134 163 H6 U 31 H6 U 31 13.044 -11.005 0.441 164 1H5* G 32 1H5* G 32 19.825 -13.211 4.944 165 2H5* G 32 2H5* G 32 20.342 -14.375 3.710 166 H4* G 32 H4* G 32 18.634 -15.781 4.100 167 H3* G 32 H3* G 32 16.829 -13.869 3.651 168 1H2* G 32 1H2* G 32 17.108 -12.717 5.776 169 2HO* G 32 2HO* G 32 15.330 -13.563 7.135 170 H1* G 32 H1* G 32 17.049 -15.455 7.151 171 H8 G 32 H8 G 32 19.233 -12.252 7.104 172 H1 G 32 H1 G 32 17.297 -14.303 12.885 173 1H2 G 32 H21 G 32 15.647 -16.783 11.103 174 2H2 G 32 H22 G 32 16.026 -16.090 12.663 175 1H5* G 33 1H5* G 33 16.343 -19.654 2.318 176 2H5* G 33 2H5* G 33 15.474 -18.413 1.392 177 H4* G 33 H4* G 33 14.122 -20.391 2.111 178 H3* G 33 H3* G 33 13.183 -17.889 1.775 179 1H2* G 33 1H2* G 33 13.479 -17.167 4.070 180 2HO* G 33 2HO* G 33 10.930 -18.173 3.539 181 H1* G 33 H1* G 33 12.409 -19.903 4.938 182 H8 G 33 H8 G 33 15.451 -17.642 5.736 183 H1 G 33 H1 G 33 11.913 -19.524 10.766 184 1H2 G 33 H21 G 33 9.901 -21.045 8.381 185 2H2 G 33 H22 G 33 10.191 -20.714 10.074 186 1H5* G 34 1H5* G 34 9.519 -17.804 -0.790 187 2H5* G 34 2H5* G 34 10.178 -16.179 -0.526 188 H4* G 34 H4* G 34 8.698 -17.901 1.452 189 H3* G 34 H3* G 34 7.461 -16.344 -0.362 190 1H2* G 34 1H2* G 34 8.575 -14.278 0.215 191 2HO* G 34 2HO* G 34 7.124 -13.191 1.755 192 H1* G 34 H1* G 34 8.263 -15.039 3.167 193 H8 G 34 H8 G 34 8.984 -12.241 1.215 194 H1 G 34 H1 G 34 13.818 -13.131 5.363 195 1H2 G 34 H21 G 34 12.489 -16.313 5.751 196 2H2 G 34 H22 G 34 13.729 -15.165 6.202 197 1H5* A 35 1H5* A 35 2.760 -17.804 1.495 198 2H5* A 35 2H5* A 35 2.137 -16.147 1.616 199 H4* A 35 H4* A 35 1.357 -17.340 3.499 200 H3* A 35 H3* A 35 2.513 -14.998 3.949 201 1H2* A 35 1H2* A 35 4.787 -15.790 4.212 202 2HO* A 35 2HO* A 35 5.194 -15.812 6.464 203 H1* A 35 H1* A 35 3.789 -18.083 5.965 204 H8 A 35 H8 A 35 5.306 -18.966 2.707 205 1H6 A 35 H61 A 35 9.819 -20.017 4.176 206 2H6 A 35 H62 A 35 10.686 -19.750 5.671 207 H2 A 35 H2 A 35 7.852 -17.676 8.472 208 1H5* G 36 1H5* G 36 1.630 -11.685 5.413 209 2H5* G 36 2H5* G 36 2.043 -12.897 4.184 210 H4* G 36 H4* G 36 4.039 -12.112 6.263 211 H3* G 36 H3* G 36 3.305 -10.450 3.874 212 1H2* G 36 1H2* G 36 5.639 -9.997 3.490 213 2HO* G 36 2HO* G 36 6.336 -11.641 5.693 214 H1* G 36 H1* G 36 6.377 -12.651 3.624 215 H8 G 36 H8 G 36 3.180 -13.382 2.247 216 H1 G 36 H1 G 36 6.676 -10.008 -1.964 217 1H2 G 36 H21 G 36 8.681 -9.271 0.772 218 2H2 G 36 H22 G 36 8.390 -9.071 -0.941 219 1H5* C 37 1H5* C 37 5.534 -6.525 6.635 220 2H5* C 37 2H5* C 37 4.728 -7.322 5.270 221 H4* C 37 H4* C 37 7.702 -6.929 5.581 222 H3* C 37 H3* C 37 5.679 -5.285 4.097 223 1H2* C 37 1H2* C 37 7.221 -5.046 2.271 224 2HO* C 37 2HO* C 37 9.336 -5.301 2.519 225 H1* C 37 H1* C 37 7.971 -7.724 2.179 226 1H4 C 37 H41 C 37 1.972 -7.830 -0.532 227 2H4 C 37 H42 C 37 2.975 -7.103 -1.766 228 H5 C 37 H5 C 37 2.770 -8.294 1.711 229 H6 C 37 H6 C 37 4.685 -8.146 3.215 230 1H5* U 38 1H5* U 38 9.007 -3.289 3.317 231 2H5* U 38 2H5* U 38 8.910 -1.638 3.959 232 H4* U 38 H4* U 38 9.625 -1.556 1.681 233 H3* U 38 H3* U 38 6.834 -0.517 2.122 234 1H2* U 38 1H2* U 38 6.732 0.004 -0.213 235 2HO* U 38 2HO* U 38 8.783 0.873 -0.527 236 H1* U 38 H1* U 38 8.002 -2.375 -1.071 237 H3 U 38 H3 U 38 3.661 -2.423 -2.530 238 H5 U 38 H5 U 38 3.563 -3.935 1.391 239 H6 U 38 H6 U 38 5.866 -3.273 1.627 240 1H5* C 39 1H5* C 39 7.263 4.350 -0.126 241 2H5* C 39 2H5* C 39 6.064 3.060 0.093 242 H4* C 39 H4* C 39 8.127 3.227 -2.101 243 H3* C 39 H3* C 39 5.225 3.984 -2.103 244 1H2* C 39 1H2* C 39 4.985 3.017 -4.286 245 2HO* C 39 2HO* C 39 6.685 3.268 -5.536 246 H1* C 39 H1* C 39 6.375 0.674 -3.727 247 1H4 C 39 H41 C 39 0.583 -0.294 -0.753 248 2H4 C 39 H42 C 39 0.283 -0.647 -2.441 249 H5 C 39 H5 C 39 2.669 0.645 0.046 250 H6 C 39 H6 C 39 4.897 1.403 -0.609 251 1H5* U 40 1H5* U 40 4.285 7.228 -6.138 252 2H5* U 40 2H5* U 40 3.416 6.651 -4.701 253 H4* U 40 H4* U 40 3.972 5.234 -7.284 254 H3* U 40 H3* U 40 1.458 6.000 -5.839 255 1H2* U 40 1H2* U 40 0.411 3.984 -6.625 256 2HO* U 40 2HO* U 40 1.274 2.739 -8.224 257 H1* U 40 H1* U 40 2.533 2.307 -6.003 258 H3 U 40 H3 U 40 -1.063 2.104 -2.989 259 H5 U 40 H5 U 40 2.062 4.284 -1.222 260 H6 U 40 H6 U 40 3.132 4.361 -3.378 261 1H5* C 41 1H5* C 41 0.044 6.091 -9.890 262 2H5* C 41 2H5* C 41 -1.357 7.166 -10.069 263 H4* C 41 H4* C 41 -1.870 4.736 -10.204 264 H3* C 41 H3* C 41 -3.274 6.457 -8.177 265 1H2* C 41 1H2* C 41 -4.503 4.517 -7.461 266 2HO* C 41 2HO* C 41 -4.534 3.746 -9.813 267 H1* C 41 H1* C 41 -2.295 2.795 -7.437 268 1H4 C 41 H41 C 41 -1.483 6.085 -1.817 269 2H4 C 41 H42 C 41 -2.842 5.036 -1.482 270 H5 C 41 H5 C 41 -0.548 6.364 -4.033 271 H6 C 41 H6 C 41 -0.703 5.665 -6.361 272 1H5* U 42 1H5* U 42 -6.421 4.224 -9.180 273 2H5* U 42 2H5* U 42 -7.631 5.321 -9.871 274 H4* U 42 H4* U 42 -8.706 4.110 -8.166 275 H3* U 42 H3* U 42 -8.112 6.936 -7.328 276 1H2* U 42 1H2* U 42 -9.162 6.473 -5.218 277 2HO* U 42 2HO* U 42 -9.874 3.912 -6.252 278 H1* U 42 H1* U 42 -7.944 3.976 -4.858 279 H3 U 42 H3 U 42 -6.112 6.945 -1.879 280 H5 U 42 H5 U 42 -3.845 7.292 -5.402 281 H6 U 42 H6 U 42 -5.501 5.945 -6.511 282 1H5* G 43 1H5* G 43 -11.972 6.424 -6.018 283 2H5* G 43 2H5* G 43 -12.946 7.801 -6.570 284 H4* G 43 H4* G 43 -13.169 7.610 -4.208 285 H3* G 43 H3* G 43 -11.525 9.984 -5.058 286 1H2* G 43 1H2* G 43 -11.282 10.569 -2.759 287 2HO* G 43 2HO* G 43 -13.348 10.340 -1.994 288 H1* G 43 H1* G 43 -11.079 7.877 -1.809 289 H8 G 43 H8 G 43 -8.850 8.560 -4.766 290 H1 G 43 H1 G 43 -6.339 10.281 0.899 291 1H2 G 43 H21 G 43 -9.539 9.729 2.125 292 2H2 G 43 H22 G 43 -7.890 10.204 2.463 293 1H5* G 44 1H5* G 44 -13.375 14.164 -3.220 294 2H5* G 44 2H5* G 44 -11.816 13.336 -3.409 295 H4* G 44 H4* G 44 -13.500 13.387 -0.907 296 H3* G 44 H3* G 44 -11.179 15.108 -1.709 297 1H2* G 44 1H2* G 44 -10.295 14.952 0.519 298 2HO* G 44 2HO* G 44 -11.485 14.078 2.212 299 H1* G 44 H1* G 44 -10.668 12.209 0.791 300 H8 G 44 H8 G 44 -9.802 12.419 -2.751 301 H1 G 44 H1 G 44 -4.720 13.510 1.034 302 1H2 G 44 H21 G 44 -7.070 13.850 3.563 303 2H2 G 44 H22 G 44 -5.383 13.874 3.102 304 1H5* C 45 1H5* C 45 -11.018 19.335 0.976 305 2H5* C 45 2H5* C 45 -9.881 18.553 -0.140 306 H4* C 45 H4* C 45 -10.094 18.256 2.843 307 H3* C 45 H3* C 45 -7.998 19.410 1.038 308 1H2* C 45 1H2* C 45 -6.281 18.548 2.479 309 2HO* C 45 2HO* C 45 -7.834 18.961 4.402 310 H1* C 45 H1* C 45 -7.379 16.011 2.747 311 1H4 C 45 H41 C 45 -5.015 15.851 -3.397 312 2H4 C 45 H42 C 45 -3.570 15.870 -2.412 313 H5 C 45 H5 C 45 -7.236 16.159 -2.482 314 H6 C 45 H6 C 45 -8.517 16.558 -0.446 315 1H5* C 46 1H5* C 46 -6.339 20.399 4.441 316 2H5* C 46 2H5* C 46 -6.324 22.163 4.624 317 H4* C 46 H4* C 46 -4.140 21.487 5.060 318 H3* C 46 H3* C 46 -4.352 22.613 2.285 319 1H2* C 46 1H2* C 46 -2.025 22.169 1.953 320 2HO* C 46 2HO* C 46 -0.633 21.923 3.594 321 H1* C 46 H1* C 46 -2.029 19.636 3.187 322 1H4 C 46 H41 C 46 -4.335 18.593 -2.911 323 2H4 C 46 H42 C 46 -2.598 18.429 -3.033 324 H5 C 46 H5 C 46 -5.451 19.322 -0.883 325 H6 C 46 H6 C 46 -5.119 20.037 1.428 326 H3T C 46 H3T C 46 -3.377 24.288 3.269 327 1H ARG 47 2H ARG 47 1.068 -1.283 2.147 328 2H ARG 47 1H ARG 47 1.103 -2.892 1.601 329 3H ARG 47 3H ARG 47 1.364 -1.620 0.509 330 HA ARG 47 HA ARG 47 -0.869 -0.886 0.659 331 1HB ARG 47 2HB ARG 47 -0.228 -3.053 -0.661 332 2HB ARG 47 1HB ARG 47 -1.142 -3.884 0.596 333 1HG ARG 47 2HG ARG 47 -2.531 -1.524 -0.454 334 2HG ARG 47 1HG ARG 47 -2.223 -2.744 -1.689 335 1HD ARG 47 2HD ARG 47 -3.279 -4.460 -0.291 336 2HD ARG 47 1HD ARG 47 -3.536 -3.279 0.993 337 HE ARG 47 HE ARG 47 -5.385 -2.447 -0.216 338 1HH1 ARG 47 1HH1 ARG 47 -3.967 -1.918 -2.801 339 2HH1 ARG 47 2HH1 ARG 47 -4.772 -3.001 -3.885 340 1HH2 ARG 47 1HH2 ARG 47 -6.156 -4.932 -1.352 341 2HH2 ARG 47 2HH2 ARG 47 -6.005 -4.717 -3.064 No H/Q in entry = 341 Start of MODEL 17 1 1H5* G 16 1H5* G 16 0.320 25.981 -3.326 2 2H5* G 16 2H5* G 16 -1.359 25.422 -3.371 3 H4* G 16 H4* G 16 0.033 26.896 -1.147 4 H3* G 16 H3* G 16 -0.859 24.046 -1.433 5 1H2* G 16 1H2* G 16 -1.520 24.038 0.877 6 2HO* G 16 2HO* G 16 -0.609 25.348 2.277 7 H1* G 16 H1* G 16 -2.894 26.433 0.788 8 H8 G 16 H8 G 16 -3.386 25.016 -2.588 9 H1 G 16 H1 G 16 -6.952 22.056 1.867 10 1H2 G 16 H21 G 16 -4.941 23.731 4.143 11 2H2 G 16 H22 G 16 -6.266 22.619 3.880 12 H5T G 16 H5T G 16 -1.003 27.402 -4.509 13 1H5* G 17 1H5* G 17 1.436 24.109 2.202 14 2H5* G 17 2H5* G 17 2.212 22.524 2.380 15 H4* G 17 H4* G 17 0.611 23.174 4.193 16 H3* G 17 H3* G 17 0.178 20.602 2.689 17 1H2* G 17 1H2* G 17 -1.603 20.127 4.251 18 2HO* G 17 2HO* G 17 -1.443 20.942 6.199 19 H1* G 17 H1* G 17 -2.723 22.670 3.968 20 H8 G 17 H8 G 17 -1.605 22.095 0.552 21 H1 G 17 H1 G 17 -6.555 18.300 2.113 22 1H2 G 17 H21 G 17 -5.808 19.217 5.378 23 2H2 G 17 H22 G 17 -6.828 18.289 4.302 24 1H5* C 18 1H5* C 18 1.127 18.172 6.731 25 2H5* C 18 2H5* C 18 0.238 18.664 5.275 26 H4* C 18 H4* C 18 -1.063 18.583 7.981 27 H3* C 18 H3* C 18 -0.575 16.226 6.187 28 1H2* C 18 1H2* C 18 -2.812 15.475 6.575 29 2HO* C 18 2HO* C 18 -4.097 16.351 8.212 30 H1* C 18 H1* C 18 -4.021 18.010 6.416 31 1H4 C 18 H41 C 18 -3.239 16.157 0.135 32 2H4 C 18 H42 C 18 -4.724 15.386 0.650 33 H5 C 18 H5 C 18 -1.780 17.355 1.659 34 H6 C 18 H6 C 18 -1.447 18.038 3.977 35 1H5* C 19 1H5* C 19 -1.122 11.900 8.248 36 2H5* C 19 2H5* C 19 -1.329 12.636 6.646 37 H4* C 19 H4* C 19 -3.476 12.140 8.706 38 H3* C 19 H3* C 19 -2.738 10.636 6.221 39 1H2* C 19 1H2* C 19 -5.071 10.350 5.698 40 2HO* C 19 2HO* C 19 -6.530 10.373 7.237 41 H1* C 19 H1* C 19 -5.776 12.989 6.105 42 1H4 C 19 H41 C 19 -2.324 13.389 0.515 43 2H4 C 19 H42 C 19 -3.757 12.508 0.035 44 H5 C 19 H5 C 19 -1.809 13.910 2.825 45 H6 C 19 H6 C 19 -2.569 13.702 5.133 46 1H5* A 20 1H5* A 20 -5.783 8.545 8.062 47 2H5* A 20 2H5* A 20 -5.517 6.791 8.052 48 H4* A 20 H4* A 20 -7.665 7.528 7.046 49 H3* A 20 H3* A 20 -5.740 5.875 5.436 50 1H2* A 20 1H2* A 20 -7.311 5.915 3.615 51 2HO* A 20 2HO* A 20 -9.406 6.505 3.869 52 H1* A 20 H1* A 20 -7.872 8.646 3.810 53 H8 A 20 H8 A 20 -4.367 8.935 4.466 54 1H6 A 20 H61 A 20 -2.474 8.216 0.046 55 2H6 A 20 H62 A 20 -3.120 7.564 -1.443 56 H2 A 20 H2 A 20 -7.395 6.450 -0.634 57 1H5* G 21 1H5* G 21 -9.177 4.181 4.526 58 2H5* G 21 2H5* G 21 -9.154 2.436 4.841 59 H4* G 21 H4* G 21 -9.833 2.830 2.582 60 H3* G 21 H3* G 21 -7.107 1.585 2.849 61 1H2* G 21 1H2* G 21 -6.988 1.505 0.456 62 2HO* G 21 2HO* G 21 -9.727 2.310 0.461 63 H1* G 21 H1* G 21 -8.081 4.075 0.053 64 H8 G 21 H8 G 21 -5.722 4.262 2.936 65 H1 G 21 H1 G 21 -2.792 4.278 -2.791 66 1H2 G 21 H21 G 21 -5.898 3.339 -4.022 67 2H2 G 21 H22 G 21 -4.224 3.714 -4.367 68 1H5* A 22 1H5* A 22 -7.451 -2.738 -0.136 69 2H5* A 22 2H5* A 22 -6.305 -1.455 0.304 70 H4* A 22 H4* A 22 -8.289 -1.361 -1.953 71 H3* A 22 H3* A 22 -5.393 -2.093 -1.940 72 1H2* A 22 1H2* A 22 -4.988 -0.829 -3.932 73 2HO* A 22 2HO* A 22 -6.739 0.279 -4.973 74 H1* A 22 H1* A 22 -6.227 1.450 -3.032 75 H8 A 22 H8 A 22 -5.224 0.564 0.252 76 1H6 A 22 H61 A 22 -0.434 1.394 0.134 77 2H6 A 22 H62 A 22 0.713 1.609 -1.169 78 H2 A 22 H2 A 22 -1.601 1.289 -5.005 79 1H5* U 23 1H5* U 23 -8.274 -1.761 -6.046 80 2H5* U 23 2H5* U 23 -9.089 -3.099 -6.875 81 H4* U 23 H4* U 23 -7.053 -1.961 -7.959 82 H3* U 23 H3* U 23 -8.127 -4.412 -8.470 83 1H2* U 23 1H2* U 23 -6.642 -5.624 -6.978 84 2HO* U 23 2HO* U 23 -4.925 -6.444 -8.341 85 H1* U 23 H1* U 23 -4.448 -3.740 -8.018 86 H3 U 23 H3 U 23 -1.621 -6.722 -5.994 87 H5 U 23 H5 U 23 -3.826 -4.967 -2.873 88 H6 U 23 H6 U 23 -5.210 -3.917 -4.540 89 1H5* U 25 1H5* U 25 -9.955 -0.765 -10.136 90 2H5* U 25 2H5* U 25 -8.811 -0.439 -11.454 91 H4* U 25 H4* U 25 -7.665 1.193 -10.177 92 H3* U 25 H3* U 25 -8.264 -0.075 -7.831 93 1H2* U 25 1H2* U 25 -10.574 0.648 -7.752 94 2HO* U 25 2HO* U 25 -9.003 2.756 -6.641 95 H1* U 25 H1* U 25 -9.541 3.326 -8.843 96 H3 U 25 H3 U 25 -13.633 5.125 -8.225 97 H5 U 25 H5 U 25 -14.406 1.611 -10.402 98 H6 U 25 H6 U 25 -12.077 1.039 -10.165 99 1H5* G 26 1H5* G 26 -6.076 -0.353 -10.605 100 2H5* G 26 2H5* G 26 -5.471 -1.045 -9.087 101 H4* G 26 H4* G 26 -4.032 -0.148 -11.497 102 H3* G 26 H3* G 26 -3.725 -2.395 -9.537 103 1H2* G 26 1H2* G 26 -1.367 -2.449 -9.969 104 2HO* G 26 2HO* G 26 -1.957 -0.632 -12.089 105 H1* G 26 H1* G 26 -0.973 0.290 -9.861 106 H8 G 26 H8 G 26 -3.624 -0.646 -7.364 107 H1 G 26 H1 G 26 2.400 -1.553 -5.319 108 1H2 G 26 H21 G 26 3.261 -1.011 -8.641 109 2H2 G 26 H22 G 26 3.801 -1.370 -7.017 110 1H5* A 27 1H5* A 27 -1.264 -6.147 -11.504 111 2H5* A 27 2H5* A 27 -1.443 -5.257 -9.979 112 H4* A 27 H4* A 27 0.656 -4.676 -12.063 113 H3* A 27 H3* A 27 0.804 -6.552 -9.726 114 1H2* A 27 1H2* A 27 3.018 -5.753 -9.236 115 2HO* A 27 2HO* A 27 3.969 -5.472 -11.199 116 H1* A 27 H1* A 27 2.406 -3.059 -9.462 117 H8 A 27 H8 A 27 -0.723 -4.422 -8.085 118 1H6 A 27 H61 A 27 0.473 -4.728 -3.380 119 2H6 A 27 H62 A 27 1.979 -4.546 -2.512 120 H2 A 27 H2 A 27 5.161 -3.731 -5.568 121 1H5* G 28 1H5* G 28 4.356 -7.584 -11.986 122 2H5* G 28 2H5* G 28 4.780 -9.271 -11.636 123 H4* G 28 H4* G 28 6.430 -7.540 -10.884 124 H3* G 28 H3* G 28 5.337 -9.568 -8.953 125 1H2* G 28 1H2* G 28 6.720 -8.594 -7.243 126 2HO* G 28 2HO* G 28 8.575 -8.244 -8.584 127 H1* G 28 H1* G 28 6.139 -5.936 -7.913 128 H8 G 28 H8 G 28 2.914 -7.677 -8.340 129 H1 G 28 H1 G 28 4.442 -6.779 -2.161 130 1H2 G 28 H21 G 28 7.595 -6.007 -3.376 131 2H2 G 28 H22 G 28 6.553 -6.189 -1.984 132 1H5* C 29 1H5* C 29 9.548 -13.220 -8.584 133 2H5* C 29 2H5* C 29 7.971 -13.148 -7.774 134 H4* C 29 H4* C 29 10.643 -12.280 -6.862 135 H3* C 29 H3* C 29 8.289 -13.626 -5.586 136 1H2* C 29 1H2* C 29 8.935 -12.693 -3.450 137 2HO* C 29 2HO* C 29 10.859 -11.093 -3.734 138 H1* C 29 H1* C 29 9.169 -10.115 -4.381 139 1H4 C 29 H41 C 29 2.702 -10.402 -4.987 140 2H4 C 29 H42 C 29 2.892 -10.844 -3.306 141 H5 C 29 H5 C 29 4.558 -10.266 -6.535 142 H6 C 29 H6 C 29 6.977 -10.461 -6.758 143 1H5* C 30 1H5* C 30 12.411 -13.745 -3.575 144 2H5* C 30 2H5* C 30 12.537 -15.330 -2.787 145 H4* C 30 H4* C 30 13.110 -14.108 -1.016 146 H3* C 30 H3* C 30 10.530 -14.852 -0.637 147 1H2* C 30 1H2* C 30 9.525 -12.779 -1.358 148 2HO* C 30 2HO* C 30 8.930 -13.080 0.850 149 H1* C 30 H1* C 30 11.799 -11.325 0.094 150 1H4 C 30 H41 C 30 8.556 -6.881 -3.510 151 2H4 C 30 H42 C 30 10.222 -6.485 -3.867 152 H5 C 30 H5 C 30 7.906 -8.864 -2.269 153 H6 C 30 H6 C 30 8.740 -10.810 -1.057 154 1H5* U 31 1H5* U 31 12.318 -17.951 -0.008 155 2H5* U 31 2H5* U 31 11.309 -17.036 -1.147 156 H4* U 31 H4* U 31 10.598 -19.346 0.613 157 H3* U 31 H3* U 31 11.124 -19.426 -2.025 158 1H2* U 31 1H2* U 31 9.427 -17.860 -2.731 159 2HO* U 31 2HO* U 31 7.875 -19.081 -3.695 160 H1* U 31 H1* U 31 7.481 -19.147 -0.749 161 H3 U 31 H3 U 31 4.333 -16.271 -2.188 162 H5 U 31 H5 U 31 7.645 -13.796 -1.433 163 H6 U 31 H6 U 31 8.928 -15.780 -0.980 164 1H5* G 32 1H5* G 32 10.285 -24.584 -2.787 165 2H5* G 32 2H5* G 32 10.605 -22.901 -3.248 166 H4* G 32 H4* G 32 8.423 -22.221 -2.645 167 H3* G 32 H3* G 32 8.212 -23.937 -0.649 168 1H2* G 32 1H2* G 32 8.268 -25.985 -1.921 169 2HO* G 32 2HO* G 32 6.116 -26.723 -2.056 170 H1* G 32 H1* G 32 6.339 -24.845 -3.986 171 H8 G 32 H8 G 32 9.732 -25.343 -5.229 172 H1 G 32 H1 G 32 6.246 -30.738 -5.559 173 1H2 G 32 H21 G 32 4.051 -29.075 -3.447 174 2H2 G 32 H22 G 32 4.422 -30.532 -4.341 175 1H5* G 33 1H5* G 33 3.171 -21.142 -0.315 176 2H5* G 33 2H5* G 33 3.829 -22.675 -0.921 177 H4* G 33 H4* G 33 4.124 -20.152 -2.501 178 H3* G 33 H3* G 33 1.568 -20.811 -1.909 179 1H2* G 33 1H2* G 33 1.649 -23.077 -2.747 180 2HO* G 33 2HO* G 33 0.739 -23.022 -4.861 181 H1* G 33 H1* G 33 3.308 -22.030 -5.102 182 H8 G 33 H8 G 33 3.703 -24.838 -2.480 183 H1 G 33 H1 G 33 3.623 -26.713 -8.632 184 1H2 G 33 H21 G 33 3.011 -23.366 -9.316 185 2H2 G 33 H22 G 33 3.245 -24.982 -9.942 186 1H5* G 34 1H5* G 34 2.424 -17.143 -2.097 187 2H5* G 34 2H5* G 34 2.758 -18.600 -1.141 188 H4* G 34 H4* G 34 0.719 -17.489 0.265 189 H3* G 34 H3* G 34 1.221 -15.318 -1.294 190 1H2* G 34 1H2* G 34 3.528 -15.034 -0.638 191 2HO* G 34 2HO* G 34 3.032 -13.085 0.073 192 H1* G 34 H1* G 34 2.664 -15.759 2.213 193 H8 G 34 H8 G 34 5.226 -13.965 1.271 194 H1 G 34 H1 G 34 7.794 -19.623 2.927 195 1H2 G 34 H21 G 34 4.574 -20.852 2.514 196 2H2 G 34 H22 G 34 6.242 -21.186 2.920 197 1H5* A 35 1H5* A 35 -3.600 -13.184 0.437 198 2H5* A 35 2H5* A 35 -2.312 -11.968 0.561 199 H4* A 35 H4* A 35 -3.975 -11.791 2.349 200 H3* A 35 H3* A 35 -1.358 -11.379 2.750 201 1H2* A 35 1H2* A 35 -0.790 -13.644 3.399 202 2HO* A 35 2HO* A 35 -1.619 -12.255 5.745 203 H1* A 35 H1* A 35 -3.340 -13.714 5.093 204 H8 A 35 H8 A 35 -1.231 -15.793 2.575 205 1H6 A 35 H61 A 35 -1.792 -20.097 4.775 206 2H6 A 35 H62 A 35 -2.668 -20.610 6.199 207 H2 A 35 H2 A 35 -4.658 -16.955 7.892 208 1H5* G 36 1H5* G 36 0.762 -8.863 6.296 209 2H5* G 36 2H5* G 36 0.680 -8.911 4.523 210 H4* G 36 H4* G 36 1.686 -11.062 6.378 211 H3* G 36 H3* G 36 3.114 -9.151 4.564 212 1H2* G 36 1H2* G 36 4.661 -10.889 3.956 213 2HO* G 36 2HO* G 36 4.890 -11.908 5.975 214 H1* G 36 H1* G 36 2.731 -12.815 3.470 215 H8 G 36 H8 G 36 0.638 -10.278 2.244 216 H1 G 36 H1 G 36 5.943 -10.545 -1.379 217 1H2 G 36 H21 G 36 7.262 -12.408 1.215 218 2H2 G 36 H22 G 36 7.477 -11.742 -0.390 219 1H5* C 37 1H5* C 37 6.185 -9.997 5.539 220 2H5* C 37 2H5* C 37 7.127 -8.842 6.501 221 H4* C 37 H4* C 37 8.424 -9.167 4.620 222 H3* C 37 H3* C 37 6.847 -6.629 4.290 223 1H2* C 37 1H2* C 37 7.794 -6.346 2.116 224 2HO* C 37 2HO* C 37 9.941 -6.896 2.602 225 H1* C 37 H1* C 37 7.641 -9.061 1.361 226 1H4 C 37 H41 C 37 1.616 -6.679 0.159 227 2H4 C 37 H42 C 37 2.525 -6.433 -1.316 228 H5 C 37 H5 C 37 2.632 -7.475 2.217 229 H6 C 37 H6 C 37 4.710 -8.236 3.247 230 1H5* U 38 1H5* U 38 8.674 -2.763 3.301 231 2H5* U 38 2H5* U 38 7.480 -3.988 2.829 232 H4* U 38 H4* U 38 10.038 -3.696 1.306 233 H3* U 38 H3* U 38 7.730 -1.791 1.119 234 1H2* U 38 1H2* U 38 7.884 -1.852 -1.274 235 2HO* U 38 2HO* U 38 9.853 -2.018 -2.041 236 H1* U 38 H1* U 38 8.160 -4.615 -1.483 237 H3 U 38 H3 U 38 3.944 -3.326 -2.826 238 H5 U 38 H5 U 38 3.684 -4.140 1.294 239 H6 U 38 H6 U 38 6.085 -4.296 1.341 240 1H5* C 39 1H5* C 39 9.714 2.075 -1.982 241 2H5* C 39 2H5* C 39 8.110 1.522 -1.460 242 H4* C 39 H4* C 39 9.775 0.465 -3.738 243 H3* C 39 H3* C 39 7.305 2.164 -3.676 244 1H2* C 39 1H2* C 39 6.442 0.976 -5.569 245 2HO* C 39 2HO* C 39 8.391 0.785 -6.749 246 H1* C 39 H1* C 39 7.075 -1.566 -4.645 247 1H4 C 39 H41 C 39 1.808 0.023 -1.027 248 2H4 C 39 H42 C 39 1.146 -0.421 -2.585 249 H5 C 39 H5 C 39 4.185 0.250 -0.622 250 H6 C 39 H6 C 39 6.406 0.072 -1.618 251 1H5* U 40 1H5* U 40 6.967 4.382 -8.503 252 2H5* U 40 2H5* U 40 6.206 4.738 -6.940 253 H4* U 40 H4* U 40 5.667 2.508 -8.863 254 H3* U 40 H3* U 40 3.975 4.639 -7.594 255 1H2* U 40 1H2* U 40 2.121 3.131 -7.555 256 2HO* U 40 2HO* U 40 2.188 1.146 -8.698 257 H1* U 40 H1* U 40 3.612 0.838 -6.826 258 H3 U 40 H3 U 40 0.611 2.220 -3.541 259 H5 U 40 H5 U 40 4.388 3.793 -2.585 260 H6 U 40 H6 U 40 5.151 3.091 -4.759 261 1H5* C 41 1H5* C 41 0.239 5.618 -11.235 262 2H5* C 41 2H5* C 41 0.328 6.138 -9.540 263 H4* C 41 H4* C 41 -1.144 3.879 -10.784 264 H3* C 41 H3* C 41 -1.801 6.003 -8.772 265 1H2* C 41 1H2* C 41 -3.366 4.518 -7.720 266 2HO* C 41 2HO* C 41 -4.362 3.093 -8.922 267 H1* C 41 H1* C 41 -1.694 2.295 -7.707 268 1H4 C 41 H41 C 41 0.905 5.812 -2.819 269 2H4 C 41 H42 C 41 -0.639 5.306 -2.170 270 H5 C 41 H5 C 41 1.519 5.512 -5.147 271 H6 C 41 H6 C 41 0.792 4.633 -7.303 272 1H5* U 42 1H5* U 42 -5.463 4.428 -9.824 273 2H5* U 42 2H5* U 42 -6.565 5.731 -10.310 274 H4* U 42 H4* U 42 -7.520 4.259 -8.600 275 H3* U 42 H3* U 42 -7.163 7.166 -7.943 276 1H2* U 42 1H2* U 42 -8.058 6.768 -5.763 277 2HO* U 42 2HO* U 42 -9.021 4.411 -6.979 278 H1* U 42 H1* U 42 -6.757 4.293 -5.346 279 H3 U 42 H3 U 42 -5.234 7.555 -2.432 280 H5 U 42 H5 U 42 -2.694 7.610 -5.781 281 H6 U 42 H6 U 42 -4.265 6.174 -6.904 282 1H5* G 43 1H5* G 43 -11.403 9.199 -6.417 283 2H5* G 43 2H5* G 43 -9.659 9.265 -6.092 284 H4* G 43 H4* G 43 -11.663 7.574 -4.602 285 H3* G 43 H3* G 43 -10.595 10.301 -3.958 286 1H2* G 43 1H2* G 43 -10.393 9.666 -1.644 287 2HO* G 43 2HO* G 43 -11.547 8.076 -0.814 288 H1* G 43 H1* G 43 -9.135 7.250 -2.133 289 H8 G 43 H8 G 43 -7.630 8.958 -4.893 290 H1 G 43 H1 G 43 -5.600 11.466 0.671 291 1H2 G 43 H21 G 43 -8.303 9.780 2.053 292 2H2 G 43 H22 G 43 -6.922 10.823 2.314 293 1H5* G 44 1H5* G 44 -13.348 9.444 -1.038 294 2H5* G 44 2H5* G 44 -14.496 10.774 -0.792 295 H4* G 44 H4* G 44 -13.446 10.073 1.290 296 H3* G 44 H3* G 44 -12.930 12.879 0.351 297 1H2* G 44 1H2* G 44 -11.564 13.249 2.282 298 2HO* G 44 2HO* G 44 -11.775 12.097 4.088 299 H1* G 44 H1* G 44 -10.271 10.747 2.210 300 H8 G 44 H8 G 44 -10.369 11.735 -1.319 301 H1 G 44 H1 G 44 -6.045 15.100 2.043 302 1H2 G 44 H21 G 44 -7.694 13.842 4.825 303 2H2 G 44 H22 G 44 -6.401 14.841 4.202 304 1H5* C 45 1H5* C 45 -14.786 15.842 4.321 305 2H5* C 45 2H5* C 45 -13.788 16.285 2.923 306 H4* C 45 H4* C 45 -12.972 15.502 5.688 307 H3* C 45 H3* C 45 -12.395 17.844 3.904 308 1H2* C 45 1H2* C 45 -10.204 18.030 4.846 309 2HO* C 45 2HO* C 45 -11.002 16.026 6.719 310 H1* C 45 H1* C 45 -9.628 15.291 4.817 311 1H4 C 45 H41 C 45 -8.725 17.078 -1.455 312 2H4 C 45 H42 C 45 -7.307 17.687 -0.630 313 H5 C 45 H5 C 45 -10.619 16.117 -0.285 314 H6 C 45 H6 C 45 -11.534 15.558 1.908 315 1H5* C 46 1H5* C 46 -14.239 21.997 5.534 316 2H5* C 46 2H5* C 46 -13.476 20.810 4.460 317 H4* C 46 H4* C 46 -12.491 21.460 7.234 318 H3* C 46 H3* C 46 -11.782 22.807 4.651 319 1H2* C 46 1H2* C 46 -9.471 22.830 5.308 320 2HO* C 46 2HO* C 46 -9.221 23.139 7.406 321 H1* C 46 H1* C 46 -9.399 20.183 6.144 322 1H4 C 46 H41 C 46 -9.541 19.615 -0.416 323 2H4 C 46 H42 C 46 -7.907 20.132 -0.071 324 H5 C 46 H5 C 46 -11.275 19.514 1.274 325 H6 C 46 H6 C 46 -11.789 19.895 3.627 326 H3T C 46 H3T C 46 -11.798 23.572 7.363 327 1H ARG 47 2H ARG 47 -0.708 -6.636 2.922 328 2H ARG 47 1H ARG 47 -0.742 -5.031 3.475 329 3H ARG 47 3H ARG 47 -2.171 -5.946 3.443 330 HA ARG 47 HA ARG 47 -2.227 -5.974 1.085 331 1HB ARG 47 2HB ARG 47 -2.658 -3.746 2.567 332 2HB ARG 47 1HB ARG 47 -1.405 -3.146 1.480 333 1HG ARG 47 2HG ARG 47 -2.971 -4.453 -0.304 334 2HG ARG 47 1HG ARG 47 -4.191 -3.982 0.880 335 1HD ARG 47 2HD ARG 47 -4.089 -2.157 -0.632 336 2HD ARG 47 1HD ARG 47 -3.153 -1.631 0.763 337 HE ARG 47 HE ARG 47 -1.233 -1.625 -0.606 338 1HH1 ARG 47 1HH2 ARG 47 -0.492 -3.937 -1.721 339 2HH1 ARG 47 2HH2 ARG 47 -1.098 -3.989 -3.342 340 1HH2 ARG 47 1HH1 ARG 47 -3.444 -1.487 -2.829 341 2HH2 ARG 47 2HH1 ARG 47 -2.768 -2.595 -3.972 No H/Q in entry = 341 Start of MODEL 18 1 1H5* G 16 1H5* G 16 0.805 24.230 -4.008 2 2H5* G 16 2H5* G 16 -0.785 23.450 -3.990 3 H4* G 16 H4* G 16 0.159 25.759 -2.306 4 H3* G 16 H3* G 16 -0.401 22.883 -1.665 5 1H2* G 16 1H2* G 16 -1.362 23.537 0.428 6 2HO* G 16 2HO* G 16 -0.315 26.121 -0.176 7 H1* G 16 H1* G 16 -2.857 25.664 -0.571 8 H8 G 16 H8 G 16 -2.990 23.087 -3.225 9 H1 G 16 H1 G 16 -6.829 21.751 1.757 10 1H2 G 16 H21 G 16 -5.067 24.260 3.383 11 2H2 G 16 H22 G 16 -6.333 23.055 3.462 12 H5T G 16 H5T G 16 -1.612 25.603 -4.585 13 1H5* G 17 1H5* G 17 1.260 24.387 1.890 14 2H5* G 17 2H5* G 17 2.305 23.147 2.609 15 H4* G 17 H4* G 17 0.460 23.828 4.078 16 H3* G 17 H3* G 17 0.611 20.951 3.218 17 1H2* G 17 1H2* G 17 -1.352 20.499 4.513 18 2HO* G 17 2HO* G 17 -0.921 21.678 6.369 19 H1* G 17 H1* G 17 -2.737 22.834 3.761 20 H8 G 17 H8 G 17 -1.011 21.479 0.738 21 H1 G 17 H1 G 17 -6.454 18.386 2.195 22 1H2 G 17 H21 G 17 -6.274 20.132 5.189 23 2H2 G 17 H22 G 17 -7.143 18.978 4.202 24 1H5* C 18 1H5* C 18 0.543 18.139 7.496 25 2H5* C 18 2H5* C 18 0.027 17.972 5.806 26 H4* C 18 H4* C 18 -1.623 19.034 8.098 27 H3* C 18 H3* C 18 -1.577 16.340 6.791 28 1H2* C 18 1H2* C 18 -3.979 16.250 6.882 29 2HO* C 18 2HO* C 18 -3.714 18.555 8.542 30 H1* C 18 H1* C 18 -4.405 18.848 5.982 31 1H4 C 18 H41 C 18 -2.761 15.702 0.444 32 2H4 C 18 H42 C 18 -4.410 15.199 0.744 33 H5 C 18 H5 C 18 -1.466 16.988 2.037 34 H6 C 18 H6 C 18 -1.479 18.020 4.248 35 1H5* C 19 1H5* C 19 -1.709 13.037 6.835 36 2H5* C 19 2H5* C 19 -2.461 14.633 6.671 37 H4* C 19 H4* C 19 -4.013 13.222 8.539 38 H3* C 19 H3* C 19 -3.082 11.359 6.406 39 1H2* C 19 1H2* C 19 -5.336 10.669 5.921 40 2HO* C 19 2HO* C 19 -6.036 12.227 8.210 41 H1* C 19 H1* C 19 -6.398 13.181 5.728 42 1H4 C 19 H41 C 19 -2.383 12.956 0.491 43 2H4 C 19 H42 C 19 -3.702 11.895 0.050 44 H5 C 19 H5 C 19 -2.150 13.919 2.702 45 H6 C 19 H6 C 19 -3.160 14.101 4.912 46 1H5* A 20 1H5* A 20 -6.064 9.266 8.360 47 2H5* A 20 2H5* A 20 -5.508 7.620 8.718 48 H4* A 20 H4* A 20 -7.600 7.695 7.423 49 H3* A 20 H3* A 20 -5.211 6.306 6.246 50 1H2* A 20 1H2* A 20 -6.505 5.779 4.304 51 2HO* A 20 2HO* A 20 -8.657 5.665 4.336 52 H1* A 20 H1* A 20 -7.823 8.274 4.137 53 H8 A 20 H8 A 20 -4.307 9.117 4.877 54 1H6 A 20 H61 A 20 -2.435 8.858 0.397 55 2H6 A 20 H62 A 20 -3.034 8.223 -1.118 56 H2 A 20 H2 A 20 -7.146 6.600 -0.318 57 1H5* G 21 1H5* G 21 -6.412 1.516 5.172 58 2H5* G 21 2H5* G 21 -5.336 2.779 4.542 59 H4* G 21 H4* G 21 -8.122 2.119 3.606 60 H3* G 21 H3* G 21 -5.418 1.629 2.399 61 1H2* G 21 1H2* G 21 -6.382 1.996 0.205 62 2HO* G 21 2HO* G 21 -8.459 1.474 0.084 63 H1* G 21 H1* G 21 -7.421 4.424 0.913 64 H8 G 21 H8 G 21 -4.710 4.509 3.279 65 H1 G 21 H1 G 21 -2.476 4.748 -2.743 66 1H2 G 21 H21 G 21 -5.622 3.569 -3.614 67 2H2 G 21 H22 G 21 -4.028 4.055 -4.146 68 1H5* A 22 1H5* A 22 -7.920 -2.230 -0.234 69 2H5* A 22 2H5* A 22 -6.567 -1.197 0.271 70 H4* A 22 H4* A 22 -8.450 -0.624 -2.016 71 H3* A 22 H3* A 22 -5.783 -1.989 -2.039 72 1H2* A 22 1H2* A 22 -5.190 -0.773 -4.032 73 2HO* A 22 2HO* A 22 -7.843 0.286 -3.983 74 H1* A 22 H1* A 22 -5.994 1.699 -3.087 75 H8 A 22 H8 A 22 -4.875 0.497 0.098 76 1H6 A 22 H61 A 22 -0.052 0.827 -0.384 77 2H6 A 22 H62 A 22 1.007 0.968 -1.769 78 H2 A 22 H2 A 22 -1.617 1.052 -5.414 79 1H5* U 23 1H5* U 23 -6.212 -2.047 -5.465 80 2H5* U 23 2H5* U 23 -7.838 -2.507 -6.003 81 H4* U 23 H4* U 23 -6.531 -2.265 -7.933 82 H3* U 23 H3* U 23 -7.827 -4.602 -7.639 83 1H2* U 23 1H2* U 23 -6.002 -5.855 -6.673 84 2HO* U 23 2HO* U 23 -4.967 -6.976 -8.476 85 H1* U 23 H1* U 23 -4.098 -4.530 -8.670 86 H3 U 23 H3 U 23 -0.933 -7.218 -6.859 87 H5 U 23 H5 U 23 -2.483 -5.094 -3.575 88 H6 U 23 H6 U 23 -4.137 -4.164 -5.056 89 1H5* U 25 1H5* U 25 -9.644 -1.800 -7.927 90 2H5* U 25 2H5* U 25 -10.417 -1.874 -9.523 91 H4* U 25 H4* U 25 -9.436 0.249 -10.131 92 H3* U 25 H3* U 25 -7.467 -0.050 -8.261 93 1H2* U 25 1H2* U 25 -8.877 0.379 -6.346 94 2HO* U 25 2HO* U 25 -8.626 2.638 -5.848 95 H1* U 25 H1* U 25 -10.250 2.494 -8.094 96 H3 U 25 H3 U 25 -13.032 3.857 -4.867 97 H5 U 25 H5 U 25 -12.772 -0.281 -4.169 98 H6 U 25 H6 U 25 -11.183 -0.412 -5.975 99 1H5* G 26 1H5* G 26 -5.971 -1.959 -10.221 100 2H5* G 26 2H5* G 26 -5.359 -0.841 -8.987 101 H4* G 26 H4* G 26 -4.414 -0.619 -11.812 102 H3* G 26 H3* G 26 -3.588 -2.816 -9.948 103 1H2* G 26 1H2* G 26 -1.292 -2.466 -10.563 104 2HO* G 26 2HO* G 26 -0.703 -1.192 -12.295 105 H1* G 26 H1* G 26 -1.350 0.297 -10.371 106 H8 G 26 H8 G 26 -3.637 -0.864 -7.690 107 H1 G 26 H1 G 26 2.578 -1.536 -6.190 108 1H2 G 26 H21 G 26 3.138 -0.911 -9.556 109 2H2 G 26 H22 G 26 3.823 -1.263 -7.984 110 1H5* A 27 1H5* A 27 -0.990 -6.302 -12.351 111 2H5* A 27 2H5* A 27 -1.147 -5.755 -10.669 112 H4* A 27 H4* A 27 0.857 -4.824 -12.720 113 H3* A 27 H3* A 27 1.126 -6.648 -10.354 114 1H2* A 27 1H2* A 27 3.266 -5.669 -9.856 115 2HO* A 27 2HO* A 27 3.536 -5.355 -12.358 116 H1* A 27 H1* A 27 2.444 -3.037 -10.126 117 H8 A 27 H8 A 27 -0.622 -4.386 -8.735 118 1H6 A 27 H61 A 27 0.592 -4.811 -4.039 119 2H6 A 27 H62 A 27 2.116 -4.729 -3.186 120 H2 A 27 H2 A 27 5.302 -3.990 -6.257 121 1H5* G 28 1H5* G 28 4.800 -6.858 -12.133 122 2H5* G 28 2H5* G 28 5.422 -8.521 -12.162 123 H4* G 28 H4* G 28 6.886 -6.954 -10.964 124 H3* G 28 H3* G 28 5.767 -9.321 -9.507 125 1H2* G 28 1H2* G 28 6.819 -8.601 -7.487 126 2HO* G 28 2HO* G 28 8.248 -6.786 -9.161 127 H1* G 28 H1* G 28 6.302 -5.853 -7.807 128 H8 G 28 H8 G 28 3.152 -7.473 -8.803 129 H1 G 28 H1 G 28 4.024 -7.446 -2.435 130 1H2 G 28 H21 G 28 7.309 -6.631 -3.202 131 2H2 G 28 H22 G 28 6.118 -6.957 -1.962 132 1H5* C 29 1H5* C 29 9.780 -8.931 -7.787 133 2H5* C 29 2H5* C 29 10.465 -10.502 -8.248 134 H4* C 29 H4* C 29 10.833 -10.280 -5.943 135 H3* C 29 H3* C 29 8.540 -12.140 -6.504 136 1H2* C 29 1H2* C 29 8.312 -12.499 -4.158 137 2HO* C 29 2HO* C 29 10.696 -12.564 -3.870 138 H1* C 29 H1* C 29 8.766 -9.785 -3.438 139 1H4 C 29 H41 C 29 2.380 -10.777 -4.948 140 2H4 C 29 H42 C 29 2.458 -10.437 -3.234 141 H5 C 29 H5 C 29 4.343 -10.865 -6.367 142 H6 C 29 H6 C 29 6.776 -10.681 -6.416 143 1H5* C 30 1H5* C 30 7.643 -14.815 -8.180 144 2H5* C 30 2H5* C 30 7.365 -13.517 -7.005 145 H4* C 30 H4* C 30 6.597 -16.362 -6.940 146 H3* C 30 H3* C 30 5.082 -14.124 -7.019 147 1H2* C 30 1H2* C 30 5.706 -13.239 -4.894 148 2HO* C 30 2HO* C 30 4.104 -14.222 -3.316 149 H1* C 30 H1* C 30 5.647 -16.077 -3.744 150 1H4 C 30 H41 C 30 8.559 -12.152 0.641 151 2H4 C 30 H42 C 30 9.618 -13.544 0.647 152 H5 C 30 H5 C 30 6.750 -11.879 -0.951 153 H6 C 30 H6 C 30 5.615 -12.865 -2.864 154 1H5* U 31 1H5* U 31 4.232 -19.353 -8.120 155 2H5* U 31 2H5* U 31 4.603 -17.617 -8.159 156 H4* U 31 H4* U 31 1.834 -18.767 -8.447 157 H3* U 31 H3* U 31 3.629 -19.164 -10.436 158 1H2* U 31 1H2* U 31 4.211 -16.840 -10.766 159 2HO* U 31 2HO* U 31 1.927 -17.459 -12.339 160 H1* U 31 H1* U 31 1.241 -16.175 -10.394 161 H3 U 31 H3 U 31 1.854 -11.780 -10.900 162 H5 U 31 H5 U 31 5.336 -12.960 -8.859 163 H6 U 31 H6 U 31 4.548 -15.233 -8.977 164 1H5* G 32 1H5* G 32 3.382 -22.163 -9.203 165 2H5* G 32 2H5* G 32 1.951 -23.085 -9.707 166 H4* G 32 H4* G 32 0.947 -22.628 -7.488 167 H3* G 32 H3* G 32 2.724 -20.677 -6.983 168 1H2* G 32 1H2* G 32 4.706 -22.071 -6.972 169 2HO* G 32 2HO* G 32 5.113 -22.576 -4.709 170 H1* G 32 H1* G 32 3.118 -24.162 -5.392 171 H8 G 32 H8 G 32 5.161 -24.174 -8.670 172 H1 G 32 H1 G 32 7.273 -28.081 -4.017 173 1H2 G 32 H21 G 32 4.737 -26.666 -2.115 174 2H2 G 32 H22 G 32 6.061 -27.805 -2.197 175 1H5* G 33 1H5* G 33 -0.926 -19.146 -2.698 176 2H5* G 33 2H5* G 33 0.807 -18.778 -2.608 177 H4* G 33 H4* G 33 -0.197 -19.728 -0.534 178 H3* G 33 H3* G 33 2.340 -20.121 -1.344 179 1H2* G 33 1H2* G 33 1.938 -22.178 -2.564 180 2HO* G 33 2HO* G 33 2.569 -23.892 -1.144 181 H1* G 33 H1* G 33 0.120 -23.053 -0.255 182 H8 G 33 H8 G 33 0.443 -23.008 -4.120 183 H1 G 33 H1 G 33 -2.262 -28.245 -1.551 184 1H2 G 33 H21 G 33 -1.835 -26.598 1.474 185 2H2 G 33 H22 G 33 -2.401 -28.026 0.637 186 1H5* G 34 1H5* G 34 4.353 -17.038 0.649 187 2H5* G 34 2H5* G 34 5.267 -18.531 0.946 188 H4* G 34 H4* G 34 4.523 -18.641 3.197 189 H3* G 34 H3* G 34 2.178 -17.452 2.636 190 1H2* G 34 1H2* G 34 3.087 -15.247 2.180 191 2HO* G 34 2HO* G 34 3.095 -14.439 4.696 192 H1* G 34 H1* G 34 4.889 -15.629 4.632 193 H8 G 34 H8 G 34 5.325 -14.593 0.929 194 H1 G 34 H1 G 34 7.530 -10.440 5.318 195 1H2 G 34 H21 G 34 6.198 -12.664 7.627 196 2H2 G 34 H22 G 34 7.053 -11.165 7.345 197 1H5* A 35 1H5* A 35 0.282 -19.022 8.003 198 2H5* A 35 2H5* A 35 -0.670 -18.191 6.757 199 H4* A 35 H4* A 35 -0.892 -17.061 8.868 200 H3* A 35 H3* A 35 0.521 -15.552 6.698 201 1H2* A 35 1H2* A 35 0.891 -13.715 8.209 202 2HO* A 35 2HO* A 35 -0.677 -15.171 10.103 203 H1* A 35 H1* A 35 1.824 -15.259 10.305 204 H8 A 35 H8 A 35 2.309 -14.458 6.647 205 1H6 A 35 H61 A 35 7.133 -15.019 6.421 206 2H6 A 35 H62 A 35 8.319 -15.661 7.535 207 H2 A 35 H2 A 35 6.088 -16.952 11.215 208 1H5* G 36 1H5* G 36 -1.143 -10.782 6.408 209 2H5* G 36 2H5* G 36 -1.028 -11.837 4.985 210 H4* G 36 H4* G 36 1.179 -11.504 7.008 211 H3* G 36 H3* G 36 0.619 -9.800 4.608 212 1H2* G 36 1H2* G 36 2.952 -9.824 4.035 213 2HO* G 36 2HO* G 36 3.441 -11.265 6.447 214 H1* G 36 H1* G 36 3.324 -12.550 4.420 215 H8 G 36 H8 G 36 0.008 -12.807 3.094 216 H1 G 36 H1 G 36 4.086 -10.748 -1.430 217 1H2 G 36 H21 G 36 6.223 -10.109 1.225 218 2H2 G 36 H22 G 36 5.961 -10.067 -0.503 219 1H5* C 37 1H5* C 37 4.368 -5.952 6.358 220 2H5* C 37 2H5* C 37 3.452 -5.887 4.839 221 H4* C 37 H4* C 37 6.078 -7.167 5.442 222 H3* C 37 H3* C 37 5.099 -5.232 3.375 223 1H2* C 37 1H2* C 37 6.661 -6.142 1.787 224 2HO* C 37 2HO* C 37 8.251 -6.541 3.633 225 H1* C 37 H1* C 37 6.034 -8.790 2.280 226 1H4 C 37 H41 C 37 0.646 -6.752 -0.906 227 2H4 C 37 H42 C 37 1.890 -6.597 -2.126 228 H5 C 37 H5 C 37 1.129 -7.291 1.408 229 H6 C 37 H6 C 37 2.900 -7.761 3.016 230 1H5* U 38 1H5* U 38 8.982 -5.149 2.552 231 2H5* U 38 2H5* U 38 9.591 -3.495 2.758 232 H4* U 38 H4* U 38 10.218 -4.296 0.598 233 H3* U 38 H3* U 38 8.127 -2.137 0.557 234 1H2* U 38 1H2* U 38 8.121 -2.244 -1.835 235 2HO* U 38 2HO* U 38 10.361 -4.001 -1.630 236 H1* U 38 H1* U 38 8.222 -5.054 -1.997 237 H3 U 38 H3 U 38 4.129 -3.637 -3.503 238 H5 U 38 H5 U 38 3.760 -3.996 0.670 239 H6 U 38 H6 U 38 6.140 -4.311 0.781 240 1H5* C 39 1H5* C 39 9.794 1.634 -2.422 241 2H5* C 39 2H5* C 39 8.257 0.908 -1.912 242 H4* C 39 H4* C 39 9.904 0.169 -4.327 243 H3* C 39 H3* C 39 7.400 1.799 -4.063 244 1H2* C 39 1H2* C 39 6.537 0.780 -6.058 245 2HO* C 39 2HO* C 39 8.340 0.670 -7.362 246 H1* C 39 H1* C 39 7.210 -1.825 -5.371 247 1H4 C 39 H41 C 39 2.011 -0.568 -1.518 248 2H4 C 39 H42 C 39 1.318 -0.863 -3.097 249 H5 C 39 H5 C 39 4.399 -0.385 -1.141 250 H6 C 39 H6 C 39 6.597 -0.469 -2.199 251 1H5* U 40 1H5* U 40 6.826 4.805 -8.324 252 2H5* U 40 2H5* U 40 6.072 4.674 -6.722 253 H4* U 40 H4* U 40 5.711 2.952 -9.145 254 H3* U 40 H3* U 40 3.845 4.575 -7.447 255 1H2* U 40 1H2* U 40 2.121 2.942 -7.814 256 2HO* U 40 2HO* U 40 2.728 2.546 -10.056 257 H1* U 40 H1* U 40 3.712 0.732 -7.296 258 H3 U 40 H3 U 40 0.825 1.891 -3.801 259 H5 U 40 H5 U 40 4.674 3.280 -2.841 260 H6 U 40 H6 U 40 5.332 2.802 -5.108 261 1H5* C 41 1H5* C 41 1.225 3.813 -10.573 262 2H5* C 41 2H5* C 41 0.265 5.288 -10.809 263 H4* C 41 H4* C 41 -0.994 3.256 -10.052 264 H3* C 41 H3* C 41 -1.151 5.825 -8.497 265 1H2* C 41 1H2* C 41 -2.703 4.791 -7.003 266 2HO* C 41 2HO* C 41 -4.047 3.515 -8.113 267 H1* C 41 H1* C 41 -1.273 2.369 -6.837 268 1H4 C 41 H41 C 41 1.910 6.179 -2.552 269 2H4 C 41 H42 C 41 0.392 5.832 -1.749 270 H5 C 41 H5 C 41 2.331 5.605 -4.875 271 H6 C 41 H6 C 41 1.396 4.554 -6.869 272 1H5* U 42 1H5* U 42 -5.884 5.996 -10.085 273 2H5* U 42 2H5* U 42 -4.679 6.126 -8.788 274 H4* U 42 H4* U 42 -7.175 4.437 -8.662 275 H3* U 42 H3* U 42 -6.773 7.278 -7.792 276 1H2* U 42 1H2* U 42 -7.979 6.836 -5.772 277 2HO* U 42 2HO* U 42 -9.647 5.560 -6.644 278 H1* U 42 H1* U 42 -6.787 4.362 -5.233 279 H3 U 42 H3 U 42 -5.268 7.454 -2.192 280 H5 U 42 H5 U 42 -2.651 7.657 -5.476 281 H6 U 42 H6 U 42 -4.191 6.269 -6.698 282 1H5* G 43 1H5* G 43 -11.241 9.418 -6.849 283 2H5* G 43 2H5* G 43 -9.551 9.645 -6.356 284 H4* G 43 H4* G 43 -11.703 8.063 -4.973 285 H3* G 43 H3* G 43 -10.197 10.558 -4.254 286 1H2* G 43 1H2* G 43 -10.276 9.903 -1.927 287 2HO* G 43 2HO* G 43 -11.984 8.738 -1.393 288 H1* G 43 H1* G 43 -9.263 7.397 -2.417 289 H8 G 43 H8 G 43 -7.536 8.898 -5.165 290 H1 G 43 H1 G 43 -5.415 11.326 0.401 291 1H2 G 43 H21 G 43 -8.289 9.918 1.743 292 2H2 G 43 H22 G 43 -6.827 10.837 2.020 293 1H5* G 44 1H5* G 44 -14.117 11.893 -1.490 294 2H5* G 44 2H5* G 44 -12.426 11.765 -2.011 295 H4* G 44 H4* G 44 -13.452 10.549 0.543 296 H3* G 44 H3* G 44 -12.574 13.385 0.113 297 1H2* G 44 1H2* G 44 -11.313 13.304 2.153 298 2HO* G 44 2HO* G 44 -12.936 11.062 2.622 299 H1* G 44 H1* G 44 -10.179 10.795 1.701 300 H8 G 44 H8 G 44 -9.980 11.918 -1.687 301 H1 G 44 H1 G 44 -6.112 15.429 2.062 302 1H2 G 44 H21 G 44 -7.976 14.121 4.679 303 2H2 G 44 H22 G 44 -6.666 15.166 4.176 304 1H5* C 45 1H5* C 45 -13.394 13.365 4.132 305 2H5* C 45 2H5* C 45 -14.738 14.494 4.396 306 H4* C 45 H4* C 45 -13.075 14.998 5.992 307 H3* C 45 H3* C 45 -13.197 17.039 3.786 308 1H2* C 45 1H2* C 45 -11.437 18.247 4.870 309 2HO* C 45 2HO* C 45 -11.848 16.476 7.071 310 H1* C 45 H1* C 45 -9.927 15.964 5.580 311 1H4 C 45 H41 C 45 -8.309 17.288 -0.686 312 2H4 C 45 H42 C 45 -7.119 18.109 0.301 313 H5 C 45 H5 C 45 -10.238 16.152 0.249 314 H6 C 45 H6 C 45 -11.401 15.570 2.313 315 1H5* C 46 1H5* C 46 -14.312 21.544 6.574 316 2H5* C 46 2H5* C 46 -13.786 21.254 4.905 317 H4* C 46 H4* C 46 -12.178 21.766 7.363 318 H3* C 46 H3* C 46 -12.249 22.934 4.602 319 1H2* C 46 1H2* C 46 -9.890 23.355 4.718 320 2HO* C 46 2HO* C 46 -9.959 23.995 6.990 321 H1* C 46 H1* C 46 -9.197 20.872 5.774 322 1H4 C 46 H41 C 46 -10.408 19.531 -0.565 323 2H4 C 46 H42 C 46 -8.799 20.221 -0.560 324 H5 C 46 H5 C 46 -11.820 19.467 1.406 325 H6 C 46 H6 C 46 -11.974 20.058 3.769 326 H3T C 46 H3T C 46 -13.194 23.958 6.378 327 1H ARG 47 3H ARG 47 -1.235 -6.725 2.507 328 2H ARG 47 2H ARG 47 -1.910 -5.376 3.289 329 3H ARG 47 1H ARG 47 -2.694 -6.065 1.948 330 HA ARG 47 HA ARG 47 -0.894 -5.412 0.495 331 1HB ARG 47 2HB ARG 47 -2.161 -3.299 2.241 332 2HB ARG 47 1HB ARG 47 -1.106 -2.866 0.897 333 1HG ARG 47 2HG ARG 47 -2.710 -4.645 -0.358 334 2HG ARG 47 1HG ARG 47 -3.836 -4.043 0.858 335 1HD ARG 47 2HD ARG 47 -3.956 -2.705 -1.215 336 2HD ARG 47 1HD ARG 47 -3.395 -1.731 0.144 337 HE ARG 47 HE ARG 47 -1.179 -1.727 -0.825 338 1HH1 ARG 47 1HH1 ARG 47 -0.070 -3.586 -2.208 339 2HH1 ARG 47 2HH1 ARG 47 -0.657 -3.588 -3.838 340 1HH2 ARG 47 1HH2 ARG 47 -3.463 -1.675 -3.110 341 2HH2 ARG 47 2HH2 ARG 47 -2.578 -2.495 -4.352 No H/Q in entry = 341 Start of MODEL 19 1 1H5* G 16 1H5* G 16 -1.887 24.916 -4.174 2 2H5* G 16 2H5* G 16 -1.972 26.625 -4.631 3 H4* G 16 H4* G 16 -1.410 27.232 -2.302 4 H3* G 16 H3* G 16 -1.421 24.268 -1.841 5 1H2* G 16 1H2* G 16 -2.558 24.602 0.244 6 2HO* G 16 2HO* G 16 -2.084 26.358 1.322 7 H1* G 16 H1* G 16 -4.411 26.445 -0.714 8 H8 G 16 H8 G 16 -3.895 24.035 -3.492 9 H1 G 16 H1 G 16 -7.681 21.747 1.175 10 1H2 G 16 H21 G 16 -6.542 24.470 3.001 11 2H2 G 16 H22 G 16 -7.552 23.043 2.953 12 H5T G 16 H5T G 16 0.250 26.699 -3.666 13 1H5* G 17 1H5* G 17 -0.145 25.831 1.824 14 2H5* G 17 2H5* G 17 1.097 24.777 2.526 15 H4* G 17 H4* G 17 -0.881 25.016 3.954 16 H3* G 17 H3* G 17 -0.176 22.265 2.962 17 1H2* G 17 1H2* G 17 -2.055 21.395 4.164 18 2HO* G 17 2HO* G 17 -2.564 22.308 6.000 19 H1* G 17 H1* G 17 -3.823 23.486 3.486 20 H8 G 17 H8 G 17 -1.831 22.617 0.450 21 H1 G 17 H1 G 17 -6.670 18.548 1.614 22 1H2 G 17 H21 G 17 -6.820 20.118 4.707 23 2H2 G 17 H22 G 17 -7.462 18.887 3.643 24 1H5* C 18 1H5* C 18 0.213 19.030 6.513 25 2H5* C 18 2H5* C 18 -0.529 19.255 4.918 26 H4* C 18 H4* C 18 -2.011 19.643 7.510 27 H3* C 18 H3* C 18 -1.579 17.079 6.019 28 1H2* C 18 1H2* C 18 -3.889 16.503 6.348 29 2HO* C 18 2HO* C 18 -5.226 17.699 7.715 30 H1* C 18 H1* C 18 -4.909 18.991 5.641 31 1H4 C 18 H41 C 18 -3.148 16.367 -0.147 32 2H4 C 18 H42 C 18 -4.658 15.576 0.248 33 H5 C 18 H5 C 18 -1.995 17.850 1.391 34 H6 C 18 H6 C 18 -2.051 18.842 3.618 35 1H5* C 19 1H5* C 19 -2.577 13.033 8.478 36 2H5* C 19 2H5* C 19 -2.545 13.611 6.800 37 H4* C 19 H4* C 19 -4.957 13.582 8.609 38 H3* C 19 H3* C 19 -4.030 11.561 6.609 39 1H2* C 19 1H2* C 19 -6.257 11.336 5.746 40 2HO* C 19 2HO* C 19 -8.010 11.959 6.851 41 H1* C 19 H1* C 19 -6.805 14.045 5.583 42 1H4 C 19 H41 C 19 -2.629 13.261 0.565 43 2H4 C 19 H42 C 19 -4.041 12.366 0.047 44 H5 C 19 H5 C 19 -2.392 14.170 2.800 45 H6 C 19 H6 C 19 -3.465 14.415 4.977 46 1H5* A 20 1H5* A 20 -7.515 9.993 7.878 47 2H5* A 20 2H5* A 20 -7.296 8.320 8.424 48 H4* A 20 H4* A 20 -9.054 8.558 6.731 49 H3* A 20 H3* A 20 -6.695 6.802 6.134 50 1H2* A 20 1H2* A 20 -7.593 6.329 3.975 51 2HO* A 20 2HO* A 20 -9.987 7.666 4.751 52 H1* A 20 H1* A 20 -8.542 8.937 3.443 53 H8 A 20 H8 A 20 -5.200 9.525 4.827 54 1H6 A 20 H61 A 20 -2.490 8.704 0.869 55 2H6 A 20 H62 A 20 -2.830 7.983 -0.687 56 H2 A 20 H2 A 20 -7.151 6.756 -0.641 57 1H5* G 21 1H5* G 21 -6.971 2.747 4.876 58 2H5* G 21 2H5* G 21 -6.708 4.415 4.332 59 H4* G 21 H4* G 21 -9.102 3.032 3.283 60 H3* G 21 H3* G 21 -6.351 2.032 2.636 61 1H2* G 21 1H2* G 21 -6.972 1.903 0.304 62 2HO* G 21 2HO* G 21 -9.580 2.731 1.125 63 H1* G 21 H1* G 21 -7.990 4.455 0.184 64 H8 G 21 H8 G 21 -5.487 4.991 2.766 65 H1 G 21 H1 G 21 -2.778 4.013 -2.984 66 1H2 G 21 H21 G 21 -5.909 2.828 -3.900 67 2H2 G 21 H22 G 21 -4.256 3.149 -4.372 68 1H5* A 22 1H5* A 22 -8.663 -0.296 0.148 69 2H5* A 22 2H5* A 22 -8.216 -1.990 0.431 70 H4* A 22 H4* A 22 -7.994 -1.382 -1.919 71 H3* A 22 H3* A 22 -5.421 -2.031 -0.487 72 1H2* A 22 1H2* A 22 -4.302 -1.811 -2.613 73 2HO* A 22 2HO* A 22 -6.856 -1.311 -3.775 74 H1* A 22 H1* A 22 -5.554 0.607 -3.215 75 H8 A 22 H8 A 22 -5.019 0.570 0.487 76 1H6 A 22 H61 A 22 -0.476 2.292 0.620 77 2H6 A 22 H62 A 22 0.751 2.528 -0.605 78 H2 A 22 H2 A 22 -1.034 1.222 -4.512 79 1H5* U 23 1H5* U 23 -8.641 -4.738 -5.022 80 2H5* U 23 2H5* U 23 -7.039 -5.132 -4.369 81 H4* U 23 H4* U 23 -7.488 -2.633 -5.954 82 H3* U 23 H3* U 23 -8.136 -4.880 -7.266 83 1H2* U 23 1H2* U 23 -6.104 -6.102 -6.739 84 2HO* U 23 2HO* U 23 -5.950 -6.322 -8.880 85 H1* U 23 H1* U 23 -4.550 -3.535 -7.375 86 H3 U 23 H3 U 23 -1.042 -6.495 -6.996 87 H5 U 23 H5 U 23 -2.554 -5.964 -3.110 88 H6 U 23 H6 U 23 -4.441 -4.823 -4.077 89 1H5* U 25 1H5* U 25 -10.309 -0.639 -6.526 90 2H5* U 25 2H5* U 25 -10.411 -0.622 -8.298 91 H4* U 25 H4* U 25 -8.483 1.008 -8.253 92 H3* U 25 H3* U 25 -8.204 0.572 -5.569 93 1H2* U 25 1H2* U 25 -10.299 1.596 -4.942 94 2HO* U 25 2HO* U 25 -8.376 3.686 -5.169 95 H1* U 25 H1* U 25 -9.689 3.663 -7.127 96 H3 U 25 H3 U 25 -13.687 5.667 -7.541 97 H5 U 25 H5 U 25 -14.343 2.816 -4.521 98 H6 U 25 H6 U 25 -12.127 1.973 -4.936 99 1H5* G 26 1H5* G 26 -6.177 -1.065 -9.147 100 2H5* G 26 2H5* G 26 -5.280 -1.012 -7.617 101 H4* G 26 H4* G 26 -4.532 0.366 -10.194 102 H3* G 26 H3* G 26 -3.542 -2.194 -8.985 103 1H2* G 26 1H2* G 26 -1.295 -1.621 -9.606 104 2HO* G 26 2HO* G 26 -2.282 0.711 -10.903 105 H1* G 26 H1* G 26 -1.407 1.013 -8.754 106 H8 G 26 H8 G 26 -3.468 -0.701 -6.234 107 H1 G 26 H1 G 26 2.815 -1.829 -5.493 108 1H2 G 26 H21 G 26 3.105 -0.523 -8.696 109 2H2 G 26 H22 G 26 3.909 -1.220 -7.308 110 1H5* A 27 1H5* A 27 -1.208 -4.988 -12.325 111 2H5* A 27 2H5* A 27 -1.168 -4.978 -10.551 112 H4* A 27 H4* A 27 0.714 -3.658 -12.487 113 H3* A 27 H3* A 27 1.041 -5.866 -10.484 114 1H2* A 27 1H2* A 27 3.256 -5.071 -9.981 115 2HO* A 27 2HO* A 27 3.522 -4.398 -12.337 116 H1* A 27 H1* A 27 2.539 -2.419 -9.695 117 H8 A 27 H8 A 27 -0.532 -3.938 -8.472 118 1H6 A 27 H61 A 27 0.806 -5.232 -3.979 119 2H6 A 27 H62 A 27 2.352 -5.314 -3.166 120 H2 A 27 H2 A 27 5.466 -4.059 -6.142 121 1H5* G 28 1H5* G 28 4.606 -5.977 -12.489 122 2H5* G 28 2H5* G 28 5.092 -7.650 -12.828 123 H4* G 28 H4* G 28 6.737 -6.442 -11.478 124 H3* G 28 H3* G 28 5.437 -8.869 -10.273 125 1H2* G 28 1H2* G 28 6.756 -8.545 -8.297 126 2HO* G 28 2HO* G 28 8.148 -6.554 -9.796 127 H1* G 28 H1* G 28 6.401 -5.762 -8.173 128 H8 G 28 H8 G 28 3.100 -7.069 -9.193 129 H1 G 28 H1 G 28 4.340 -8.030 -2.958 130 1H2 G 28 H21 G 28 7.594 -7.174 -3.800 131 2H2 G 28 H22 G 28 6.470 -7.651 -2.548 132 1H5* C 29 1H5* C 29 8.788 -12.561 -9.705 133 2H5* C 29 2H5* C 29 7.366 -12.262 -8.687 134 H4* C 29 H4* C 29 10.251 -11.704 -8.126 135 H3* C 29 H3* C 29 8.170 -13.417 -6.836 136 1H2* C 29 1H2* C 29 9.071 -12.940 -4.655 137 2HO* C 29 2HO* C 29 11.200 -12.619 -4.736 138 H1* C 29 H1* C 29 8.989 -10.225 -4.993 139 1H4 C 29 H41 C 29 2.537 -10.886 -5.160 140 2H4 C 29 H42 C 29 2.887 -11.805 -3.718 141 H5 C 29 H5 C 29 4.234 -10.173 -6.722 142 H6 C 29 H6 C 29 6.630 -10.094 -7.150 143 1H5* C 30 1H5* C 30 11.528 -15.933 -5.015 144 2H5* C 30 2H5* C 30 10.308 -14.678 -4.725 145 H4* C 30 H4* C 30 12.794 -15.325 -3.199 146 H3* C 30 H3* C 30 10.292 -16.022 -2.541 147 1H2* C 30 1H2* C 30 9.372 -13.780 -2.531 148 2HO* C 30 2HO* C 30 9.190 -14.806 -0.385 149 H1* C 30 H1* C 30 11.888 -12.877 -1.048 150 1H4 C 30 H41 C 30 8.641 -7.500 -3.029 151 2H4 C 30 H42 C 30 10.315 -7.050 -3.260 152 H5 C 30 H5 C 30 7.940 -9.768 -2.500 153 H6 C 30 H6 C 30 8.742 -11.975 -1.839 154 1H5* U 31 1H5* U 31 14.945 -17.528 -1.309 155 2H5* U 31 2H5* U 31 14.436 -15.945 -1.929 156 H4* U 31 H4* U 31 14.978 -18.316 -3.693 157 H3* U 31 H3* U 31 17.068 -17.217 -2.319 158 1H2* U 31 1H2* U 31 16.800 -14.977 -3.199 159 2HO* U 31 2HO* U 31 18.299 -14.781 -4.930 160 H1* U 31 H1* U 31 16.128 -16.316 -5.880 161 H3 U 31 H3 U 31 16.044 -12.323 -7.928 162 H5 U 31 H5 U 31 13.721 -11.685 -4.486 163 H6 U 31 H6 U 31 14.294 -13.912 -3.769 164 1H5* G 32 1H5* G 32 16.441 -20.669 -6.210 165 2H5* G 32 2H5* G 32 15.819 -19.059 -5.792 166 H4* G 32 H4* G 32 14.169 -20.530 -6.901 167 H3* G 32 H3* G 32 13.510 -18.735 -5.052 168 1H2* G 32 1H2* G 32 13.853 -20.152 -3.113 169 2HO* G 32 2HO* G 32 11.610 -21.078 -2.705 170 H1* G 32 H1* G 32 12.369 -22.400 -4.565 171 H8 G 32 H8 G 32 15.120 -21.414 -2.069 172 H1 G 32 H1 G 32 13.289 -27.577 -1.903 173 1H2 G 32 H21 G 32 11.384 -26.759 -4.687 174 2H2 G 32 H22 G 32 11.881 -27.989 -3.546 175 1H5* G 33 1H5* G 33 9.716 -16.582 -6.278 176 2H5* G 33 2H5* G 33 10.476 -17.689 -5.117 177 H4* G 33 H4* G 33 7.684 -17.592 -6.137 178 H3* G 33 H3* G 33 8.645 -16.937 -3.685 179 1H2* G 33 1H2* G 33 9.452 -19.144 -3.108 180 2HO* G 33 2HO* G 33 7.777 -20.132 -1.829 181 H1* G 33 H1* G 33 6.906 -20.248 -4.415 182 H8 G 33 H8 G 33 10.255 -21.310 -5.623 183 H1 G 33 H1 G 33 7.725 -25.337 -1.293 184 1H2 G 33 H21 G 33 5.414 -22.801 -0.760 185 2H2 G 33 H22 G 33 5.966 -24.408 -0.342 186 1H5* G 34 1H5* G 34 3.097 -15.041 -2.466 187 2H5* G 34 2H5* G 34 4.458 -15.066 -1.328 188 H4* G 34 H4* G 34 2.743 -17.481 -1.850 189 H3* G 34 H3* G 34 1.468 -15.366 -0.806 190 1H2* G 34 1H2* G 34 3.082 -14.924 0.954 191 2HO* G 34 2HO* G 34 1.528 -15.077 2.396 192 H1* G 34 H1* G 34 3.145 -17.937 1.485 193 H8 G 34 H8 G 34 6.026 -15.600 0.640 194 H1 G 34 H1 G 34 5.816 -17.532 6.770 195 1H2 G 34 H21 G 34 2.733 -18.875 5.904 196 2H2 G 34 H22 G 34 3.934 -18.616 7.150 197 1H5* A 35 1H5* A 35 -0.838 -16.777 1.686 198 2H5* A 35 2H5* A 35 -2.457 -16.090 1.464 199 H4* A 35 H4* A 35 -0.411 -14.947 2.854 200 H3* A 35 H3* A 35 -2.990 -14.269 2.625 201 1H2* A 35 1H2* A 35 -2.809 -13.275 0.409 202 2HO* A 35 2HO* A 35 -2.284 -11.236 2.334 203 H1* A 35 H1* A 35 -0.259 -11.890 1.393 204 H8 A 35 H8 A 35 -0.301 -14.184 -1.590 205 1H6 A 35 H61 A 35 0.002 -10.826 -5.095 206 2H6 A 35 H62 A 35 -0.118 -9.080 -5.097 207 H2 A 35 H2 A 35 -0.869 -7.820 -0.850 208 1H5* G 36 1H5* G 36 0.722 -12.562 6.409 209 2H5* G 36 2H5* G 36 0.725 -12.103 4.694 210 H4* G 36 H4* G 36 2.579 -13.961 6.156 211 H3* G 36 H3* G 36 2.962 -11.335 4.763 212 1H2* G 36 1H2* G 36 5.111 -12.057 3.974 213 2HO* G 36 2HO* G 36 4.831 -14.529 5.333 214 H1* G 36 H1* G 36 4.280 -14.563 3.123 215 H8 G 36 H8 G 36 1.403 -12.263 2.582 216 H1 G 36 H1 G 36 5.904 -11.841 -1.986 217 1H2 G 36 H21 G 36 7.782 -13.842 0.105 218 2H2 G 36 H22 G 36 7.639 -13.034 -1.443 219 1H5* C 37 1H5* C 37 6.010 -8.237 5.682 220 2H5* C 37 2H5* C 37 4.800 -8.751 4.488 221 H4* C 37 H4* C 37 7.697 -9.583 4.479 222 H3* C 37 H3* C 37 6.398 -7.249 3.118 223 1H2* C 37 1H2* C 37 7.677 -7.706 1.132 224 2HO* C 37 2HO* C 37 9.384 -9.106 1.114 225 H1* C 37 H1* C 37 7.160 -10.430 1.092 226 1H4 C 37 H41 C 37 1.369 -8.017 -0.835 227 2H4 C 37 H42 C 37 2.423 -7.637 -2.178 228 H5 C 37 H5 C 37 2.182 -8.870 1.284 229 H6 C 37 H6 C 37 4.164 -9.599 2.509 230 1H5* U 38 1H5* U 38 9.974 -6.852 1.548 231 2H5* U 38 2H5* U 38 10.662 -5.324 2.128 232 H4* U 38 H4* U 38 10.872 -5.355 -0.227 233 H3* U 38 H3* U 38 8.700 -3.478 0.692 234 1H2* U 38 1H2* U 38 8.346 -2.885 -1.600 235 2HO* U 38 2HO* U 38 10.609 -4.455 -2.320 236 H1* U 38 H1* U 38 8.619 -5.523 -2.599 237 H3 U 38 H3 U 38 4.311 -4.213 -3.339 238 H5 U 38 H5 U 38 4.406 -5.523 0.657 239 H6 U 38 H6 U 38 6.805 -5.653 0.480 240 1H5* C 39 1H5* C 39 10.125 1.033 -1.724 241 2H5* C 39 2H5* C 39 8.658 0.155 -1.248 242 H4* C 39 H4* C 39 10.199 -0.183 -3.819 243 H3* C 39 H3* C 39 7.704 1.375 -3.229 244 1H2* C 39 1H2* C 39 6.762 0.630 -5.308 245 2HO* C 39 2HO* C 39 8.029 0.137 -6.930 246 H1* C 39 H1* C 39 7.423 -2.037 -4.988 247 1H4 C 39 H41 C 39 2.495 -1.206 -0.685 248 2H4 C 39 H42 C 39 1.701 -1.288 -2.241 249 H5 C 39 H5 C 39 4.905 -1.134 -0.439 250 H6 C 39 H6 C 39 7.031 -1.109 -1.635 251 1H5* U 40 1H5* U 40 6.862 4.778 -7.049 252 2H5* U 40 2H5* U 40 6.142 4.424 -5.466 253 H4* U 40 H4* U 40 5.740 3.053 -8.091 254 H3* U 40 H3* U 40 3.931 4.382 -6.114 255 1H2* U 40 1H2* U 40 2.180 2.808 -6.598 256 2HO* U 40 2HO* U 40 2.290 1.339 -8.240 257 H1* U 40 H1* U 40 3.776 0.597 -6.291 258 H3 U 40 H3 U 40 1.256 1.590 -2.500 259 H5 U 40 H5 U 40 5.137 3.071 -1.871 260 H6 U 40 H6 U 40 5.617 2.592 -4.184 261 1H5* C 41 1H5* C 41 1.191 5.446 -10.889 262 2H5* C 41 2H5* C 41 1.613 5.781 -9.199 263 H4* C 41 H4* C 41 -0.517 3.995 -10.314 264 H3* C 41 H3* C 41 -0.519 6.317 -8.404 265 1H2* C 41 1H2* C 41 -2.383 5.329 -7.269 266 2HO* C 41 2HO* C 41 -2.677 3.066 -8.772 267 H1* C 41 H1* C 41 -1.388 2.698 -7.335 268 1H4 C 41 H41 C 41 1.789 5.318 -2.218 269 2H4 C 41 H42 C 41 0.224 4.852 -1.582 270 H5 C 41 H5 C 41 2.304 5.297 -4.590 271 H6 C 41 H6 C 41 1.452 4.748 -6.811 272 1H5* U 42 1H5* U 42 -4.488 5.612 -10.018 273 2H5* U 42 2H5* U 42 -5.493 7.071 -9.947 274 H4* U 42 H4* U 42 -6.205 4.954 -8.648 275 H3* U 42 H3* U 42 -6.315 7.746 -7.528 276 1H2* U 42 1H2* U 42 -7.221 6.811 -5.511 277 2HO* U 42 2HO* U 42 -7.283 4.269 -6.789 278 H1* U 42 H1* U 42 -5.454 4.618 -5.433 279 H3 U 42 H3 U 42 -4.765 7.741 -2.039 280 H5 U 42 H5 U 42 -2.008 8.544 -5.110 281 H6 U 42 H6 U 42 -3.244 7.032 -6.516 282 1H5* G 43 1H5* G 43 -9.903 5.940 -6.346 283 2H5* G 43 2H5* G 43 -11.215 7.084 -6.685 284 H4* G 43 H4* G 43 -11.219 6.333 -4.367 285 H3* G 43 H3* G 43 -10.757 9.261 -4.867 286 1H2* G 43 1H2* G 43 -10.626 9.601 -2.501 287 2HO* G 43 2HO* G 43 -12.268 8.403 -1.679 288 H1* G 43 H1* G 43 -9.154 7.240 -1.956 289 H8 G 43 H8 G 43 -7.554 8.711 -4.933 290 H1 G 43 H1 G 43 -6.084 11.856 0.479 291 1H2 G 43 H21 G 43 -8.734 10.085 1.853 292 2H2 G 43 H22 G 43 -7.461 11.261 2.092 293 1H5* G 44 1H5* G 44 -14.329 11.963 -2.560 294 2H5* G 44 2H5* G 44 -12.587 12.109 -2.871 295 H4* G 44 H4* G 44 -13.877 11.060 -0.354 296 H3* G 44 H3* G 44 -12.749 13.764 -0.992 297 1H2* G 44 1H2* G 44 -11.749 13.858 1.192 298 2HO* G 44 2HO* G 44 -12.962 11.364 1.826 299 H1* G 44 H1* G 44 -10.729 11.266 1.158 300 H8 G 44 H8 G 44 -10.172 12.022 -2.315 301 H1 G 44 H1 G 44 -6.361 15.584 1.447 302 1H2 G 44 H21 G 44 -8.501 14.614 4.000 303 2H2 G 44 H22 G 44 -7.085 15.524 3.526 304 1H5* C 45 1H5* C 45 -15.591 16.398 2.988 305 2H5* C 45 2H5* C 45 -14.505 17.229 1.860 306 H4* C 45 H4* C 45 -14.068 16.331 4.619 307 H3* C 45 H3* C 45 -13.086 18.597 2.919 308 1H2* C 45 1H2* C 45 -11.113 18.756 4.258 309 2HO* C 45 2HO* C 45 -11.997 18.482 6.307 310 H1* C 45 H1* C 45 -10.642 15.997 4.435 311 1H4 C 45 H41 C 45 -8.392 17.483 -1.566 312 2H4 C 45 H42 C 45 -7.176 18.139 -0.492 313 H5 C 45 H5 C 45 -10.496 16.579 -0.777 314 H6 C 45 H6 C 45 -11.864 16.137 1.195 315 1H5* C 46 1H5* C 46 -14.575 20.542 6.532 316 2H5* C 46 2H5* C 46 -15.288 22.153 6.323 317 H4* C 46 H4* C 46 -13.057 22.387 7.128 318 H3* C 46 H3* C 46 -13.385 23.246 4.265 319 1H2* C 46 1H2* C 46 -11.079 23.893 4.275 320 2HO* C 46 2HO* C 46 -9.915 24.135 6.149 321 H1* C 46 H1* C 46 -10.186 21.629 5.725 322 1H4 C 46 H41 C 46 -10.714 19.803 -0.614 323 2H4 C 46 H42 C 46 -9.014 20.099 -0.326 324 H5 C 46 H5 C 46 -12.423 20.208 1.055 325 H6 C 46 H6 C 46 -12.847 21.020 3.318 326 H3T C 46 H3T C 46 -14.420 24.433 5.802 327 1H ARG 47 1H ARG 47 -2.088 -5.616 3.974 328 2H ARG 47 3H ARG 47 -1.036 -4.585 3.134 329 3H ARG 47 2H ARG 47 -2.708 -4.292 3.110 330 HA ARG 47 HA ARG 47 -3.098 -6.320 1.883 331 1HB ARG 47 2HB ARG 47 -1.183 -4.251 0.865 332 2HB ARG 47 1HB ARG 47 -1.522 -5.654 -0.147 333 1HG ARG 47 2HG ARG 47 -3.930 -5.190 -0.025 334 2HG ARG 47 1HG ARG 47 -3.627 -3.818 1.040 335 1HD ARG 47 2HD ARG 47 -2.185 -3.894 -1.576 336 2HD ARG 47 1HD ARG 47 -3.901 -3.491 -1.592 337 HE ARG 47 HE ARG 47 -3.376 -1.585 -0.098 338 1HH1 ARG 47 1HH2 ARG 47 -1.135 -1.406 1.251 339 2HH1 ARG 47 2HH2 ARG 47 0.150 -0.919 0.197 340 1HH2 ARG 47 1HH1 ARG 47 -1.573 -1.726 -2.710 341 2HH2 ARG 47 2HH1 ARG 47 -0.101 -1.096 -2.051 No H/Q in entry = 341 Start of MODEL 20 1 1H5* G 16 1H5* G 16 4.145 20.625 -5.473 2 2H5* G 16 2H5* G 16 2.376 20.598 -5.395 3 H4* G 16 H4* G 16 4.283 22.080 -3.602 4 H3* G 16 H3* G 16 2.557 19.667 -3.167 5 1H2* G 16 1H2* G 16 2.051 20.431 -0.948 6 2HO* G 16 2HO* G 16 4.048 21.216 -0.291 7 H1* G 16 H1* G 16 1.552 23.075 -1.653 8 H8 G 16 H8 G 16 0.314 21.043 -4.509 9 H1 G 16 H1 G 16 -3.674 21.021 0.534 10 1H2 G 16 H21 G 16 -1.009 22.435 2.249 11 2H2 G 16 H22 G 16 -2.660 21.860 2.300 12 H5T G 16 H5T G 16 3.319 22.046 -6.992 13 1H5* G 17 1H5* G 17 4.549 17.386 1.129 14 2H5* G 17 2H5* G 17 3.009 17.249 0.259 15 H4* G 17 H4* G 17 3.744 19.066 2.532 16 H3* G 17 H3* G 17 1.741 16.859 2.215 17 1H2* G 17 1H2* G 17 0.201 18.062 3.620 18 2HO* G 17 2HO* G 17 0.818 19.921 4.731 19 H1* G 17 H1* G 17 0.503 20.497 2.338 20 H8 G 17 H8 G 17 0.898 18.595 -0.643 21 H1 G 17 H1 G 17 -5.039 17.802 1.691 22 1H2 G 17 H21 G 17 -3.730 19.112 4.624 23 2H2 G 17 H22 G 17 -5.124 18.464 3.788 24 1H5* C 18 1H5* C 18 1.010 17.460 5.824 25 2H5* C 18 2H5* C 18 1.413 16.071 6.851 26 H4* C 18 H4* C 18 -0.819 16.593 7.320 27 H3* C 18 H3* C 18 -0.633 14.167 5.549 28 1H2* C 18 1H2* C 18 -3.031 14.025 5.588 29 2HO* C 18 2HO* C 18 -3.422 14.543 7.752 30 H1* C 18 H1* C 18 -3.464 16.756 5.170 31 1H4 C 18 H41 C 18 -1.884 14.428 -0.797 32 2H4 C 18 H42 C 18 -3.585 14.060 -0.609 33 H5 C 18 H5 C 18 -0.526 15.332 0.994 34 H6 C 18 H6 C 18 -0.526 16.067 3.321 35 1H5* C 19 1H5* C 19 0.037 10.022 7.529 36 2H5* C 19 2H5* C 19 -0.205 11.324 6.349 37 H4* C 19 H4* C 19 -2.107 10.908 8.631 38 H3* C 19 H3* C 19 -2.035 9.274 6.114 39 1H2* C 19 1H2* C 19 -4.431 9.452 5.962 40 2HO* C 19 2HO* C 19 -5.578 9.692 7.724 41 H1* C 19 H1* C 19 -4.535 12.182 6.444 42 1H4 C 19 H41 C 19 -2.220 11.850 0.277 43 2H4 C 19 H42 C 19 -3.914 11.446 0.110 44 H5 C 19 H5 C 19 -1.135 12.124 2.427 45 H6 C 19 H6 C 19 -1.452 12.053 4.843 46 1H5* A 20 1H5* A 20 -5.090 7.692 8.260 47 2H5* A 20 2H5* A 20 -5.100 5.918 8.245 48 H4* A 20 H4* A 20 -7.180 6.927 7.400 49 H3* A 20 H3* A 20 -5.595 5.119 5.599 50 1H2* A 20 1H2* A 20 -7.232 5.446 3.877 51 2HO* A 20 2HO* A 20 -8.952 5.538 5.710 52 H1* A 20 H1* A 20 -7.488 8.211 4.245 53 H8 A 20 H8 A 20 -3.930 8.085 4.620 54 1H6 A 20 H61 A 20 -2.491 7.462 0.014 55 2H6 A 20 H62 A 20 -3.327 6.985 -1.448 56 H2 A 20 H2 A 20 -7.608 6.237 -0.321 57 1H5* G 21 1H5* G 21 -9.304 3.774 5.056 58 2H5* G 21 2H5* G 21 -9.416 2.003 5.085 59 H4* G 21 H4* G 21 -10.207 2.892 2.979 60 H3* G 21 H3* G 21 -7.713 1.217 2.854 61 1H2* G 21 1H2* G 21 -7.708 1.509 0.467 62 2HO* G 21 2HO* G 21 -9.804 1.376 -0.152 63 H1* G 21 H1* G 21 -8.263 4.252 0.540 64 H8 G 21 H8 G 21 -5.983 3.642 3.396 65 H1 G 21 H1 G 21 -2.955 3.654 -2.275 66 1H2 G 21 H21 G 21 -6.149 3.486 -3.619 67 2H2 G 21 H22 G 21 -4.426 3.552 -3.911 68 1H5* A 22 1H5* A 22 -9.934 -2.131 -1.105 69 2H5* A 22 2H5* A 22 -8.274 -1.927 -0.509 70 H4* A 22 H4* A 22 -9.768 -0.182 -2.459 71 H3* A 22 H3* A 22 -7.526 -2.138 -2.806 72 1H2* A 22 1H2* A 22 -6.451 -0.674 -4.349 73 2HO* A 22 2HO* A 22 -8.915 0.764 -4.369 74 H1* A 22 H1* A 22 -7.026 1.732 -2.994 75 H8 A 22 H8 A 22 -5.987 -0.150 -0.144 76 1H6 A 22 H61 A 22 -1.160 -0.058 -0.655 77 2H6 A 22 H62 A 22 -0.101 0.313 -1.998 78 H2 A 22 H2 A 22 -2.725 1.226 -5.523 79 1H5* U 23 1H5* U 23 -6.081 -3.102 -5.786 80 2H5* U 23 2H5* U 23 -5.958 -1.367 -6.132 81 H4* U 23 H4* U 23 -6.397 -1.706 -8.431 82 H3* U 23 H3* U 23 -7.904 -3.885 -7.976 83 1H2* U 23 1H2* U 23 -6.133 -5.361 -7.278 84 2HO* U 23 2HO* U 23 -6.202 -5.481 -10.126 85 H1* U 23 H1* U 23 -4.366 -4.222 -9.506 86 H3 U 23 H3 U 23 -0.605 -6.227 -8.182 87 H5 U 23 H5 U 23 -2.865 -6.128 -4.634 88 H6 U 23 H6 U 23 -4.610 -5.012 -5.867 89 1H5* U 25 1H5* U 25 -10.640 -1.114 -7.999 90 2H5* U 25 2H5* U 25 -10.976 -1.623 -9.665 91 H4* U 25 H4* U 25 -9.838 0.184 -10.584 92 H3* U 25 H3* U 25 -7.923 0.081 -8.646 93 1H2* U 25 1H2* U 25 -9.254 1.184 -6.945 94 2HO* U 25 2HO* U 25 -7.324 2.507 -7.656 95 H1* U 25 H1* U 25 -10.242 2.979 -9.230 96 H3 U 25 H3 U 25 -13.248 5.383 -6.972 97 H5 U 25 H5 U 25 -12.699 2.048 -4.471 98 H6 U 25 H6 U 25 -11.168 1.164 -6.107 99 1H5* G 26 1H5* G 26 -5.687 -1.860 -11.556 100 2H5* G 26 2H5* G 26 -5.322 -1.205 -9.950 101 H4* G 26 H4* G 26 -4.131 -0.200 -12.525 102 H3* G 26 H3* G 26 -3.105 -2.339 -10.694 103 1H2* G 26 1H2* G 26 -0.883 -1.435 -10.898 104 2HO* G 26 2HO* G 26 -1.968 0.395 -12.804 105 H1* G 26 H1* G 26 -1.610 1.194 -10.466 106 H8 G 26 H8 G 26 -4.043 -0.470 -8.319 107 H1 G 26 H1 G 26 1.903 -0.738 -5.913 108 1H2 G 26 H21 G 26 2.901 0.183 -9.108 109 2H2 G 26 H22 G 26 3.376 -0.237 -7.477 110 1H5* A 27 1H5* A 27 -0.068 -5.328 -12.697 111 2H5* A 27 2H5* A 27 -0.269 -5.387 -10.936 112 H4* A 27 H4* A 27 1.747 -3.961 -12.595 113 H3* A 27 H3* A 27 1.853 -5.718 -10.167 114 1H2* A 27 1H2* A 27 3.818 -4.541 -9.419 115 2HO* A 27 2HO* A 27 3.684 -3.048 -11.849 116 H1* A 27 H1* A 27 2.769 -2.014 -9.790 117 H8 A 27 H8 A 27 -0.374 -3.413 -8.887 118 1H6 A 27 H61 A 27 0.156 -4.148 -4.106 119 2H6 A 27 H62 A 27 1.544 -4.156 -3.041 120 H2 A 27 H2 A 27 5.144 -3.281 -5.578 121 1H5* G 28 1H5* G 28 5.644 -5.476 -11.222 122 2H5* G 28 2H5* G 28 6.402 -7.065 -11.443 123 H4* G 28 H4* G 28 7.684 -5.692 -9.920 124 H3* G 28 H3* G 28 6.416 -8.154 -8.750 125 1H2* G 28 1H2* G 28 7.393 -7.600 -6.632 126 2HO* G 28 2HO* G 28 8.859 -5.617 -8.073 127 H1* G 28 H1* G 28 6.834 -4.843 -6.778 128 H8 G 28 H8 G 28 3.776 -6.387 -8.092 129 H1 G 28 H1 G 28 4.308 -7.061 -1.720 130 1H2 G 28 H21 G 28 7.597 -6.078 -2.207 131 2H2 G 28 H22 G 28 6.354 -6.570 -1.077 132 1H5* C 29 1H5* C 29 10.256 -11.237 -7.231 133 2H5* C 29 2H5* C 29 8.646 -11.022 -6.515 134 H4* C 29 H4* C 29 11.268 -9.852 -5.623 135 H3* C 29 H3* C 29 9.426 -11.884 -4.415 136 1H2* C 29 1H2* C 29 9.902 -10.993 -2.224 137 2HO* C 29 2HO* C 29 11.777 -9.284 -3.532 138 H1* C 29 H1* C 29 9.523 -8.340 -2.929 139 1H4 C 29 H41 C 29 3.243 -10.020 -3.021 140 2H4 C 29 H42 C 29 3.696 -10.593 -1.432 141 H5 C 29 H5 C 29 4.860 -9.361 -4.700 142 H6 C 29 H6 C 29 7.227 -8.973 -5.131 143 1H5* C 30 1H5* C 30 13.490 -11.201 -2.473 144 2H5* C 30 2H5* C 30 14.062 -12.793 -1.940 145 H4* C 30 H4* C 30 14.312 -11.855 0.044 146 H3* C 30 H3* C 30 11.908 -13.053 0.239 147 1H2* C 30 1H2* C 30 10.583 -11.107 -0.346 148 2HO* C 30 2HO* C 30 10.006 -11.813 1.811 149 H1* C 30 H1* C 30 12.462 -9.466 1.427 150 1H4 C 30 H41 C 30 8.616 -5.238 -1.798 151 2H4 C 30 H42 C 30 10.196 -4.567 -2.134 152 H5 C 30 H5 C 30 8.300 -7.418 -0.764 153 H6 C 30 H6 C 30 9.449 -9.289 0.294 154 1H5* U 31 1H5* U 31 9.594 -15.217 3.054 155 2H5* U 31 2H5* U 31 11.195 -15.861 2.643 156 H4* U 31 H4* U 31 8.779 -15.492 0.943 157 H3* U 31 H3* U 31 9.784 -17.788 1.906 158 1H2* U 31 1H2* U 31 11.981 -17.597 0.908 159 2HO* U 31 2HO* U 31 10.236 -18.889 -0.926 160 H1* U 31 H1* U 31 10.637 -16.620 -1.665 161 H3 U 31 H3 U 31 14.680 -16.452 -3.615 162 H5 U 31 H5 U 31 15.276 -14.436 0.028 163 H6 U 31 H6 U 31 13.027 -15.041 0.644 164 1H5* G 32 1H5* G 32 9.022 -19.104 3.679 165 2H5* G 32 2H5* G 32 8.689 -20.604 2.791 166 H4* G 32 H4* G 32 6.538 -20.806 3.773 167 H3* G 32 H3* G 32 6.270 -18.131 4.044 168 1H2* G 32 1H2* G 32 7.885 -17.852 5.823 169 2HO* G 32 2HO* G 32 5.478 -18.618 7.153 170 H1* G 32 H1* G 32 6.793 -20.424 7.082 171 H8 G 32 H8 G 32 10.370 -19.793 5.993 172 H1 G 32 H1 G 32 9.397 -19.466 12.343 173 1H2 G 32 H21 G 32 6.030 -19.639 11.516 174 2H2 G 32 H22 G 32 7.236 -19.521 12.777 175 1H5* G 33 1H5* G 33 1.779 -22.026 3.140 176 2H5* G 33 2H5* G 33 1.514 -20.273 3.107 177 H4* G 33 H4* G 33 0.048 -21.623 4.651 178 H3* G 33 H3* G 33 0.764 -19.045 4.972 179 1H2* G 33 1H2* G 33 2.715 -19.434 6.344 180 2HO* G 33 2HO* G 33 2.064 -19.083 8.512 181 H1* G 33 H1* G 33 1.137 -21.595 7.831 182 H8 G 33 H8 G 33 4.348 -22.191 5.931 183 H1 G 33 H1 G 33 5.079 -21.736 12.304 184 1H2 G 33 H21 G 33 1.771 -20.682 12.292 185 2H2 G 33 H22 G 33 3.204 -21.036 13.230 186 1H5* G 34 1H5* G 34 -0.460 -17.420 7.228 187 2H5* G 34 2H5* G 34 -1.831 -16.360 6.845 188 H4* G 34 H4* G 34 -0.371 -15.192 5.202 189 H3* G 34 H3* G 34 1.462 -17.182 5.344 190 1H2* G 34 1H2* G 34 2.114 -16.813 7.641 191 2HO* G 34 2HO* G 34 3.658 -15.045 6.023 192 H1* G 34 H1* G 34 1.959 -13.806 7.074 193 H8 G 34 H8 G 34 3.506 -15.721 9.412 194 H1 G 34 H1 G 34 -0.895 -12.201 12.510 195 1H2 G 34 H21 G 34 -2.290 -11.746 9.364 196 2H2 G 34 H22 G 34 -2.373 -11.411 11.079 197 1H5* A 35 1H5* A 35 -0.324 -15.477 1.273 198 2H5* A 35 2H5* A 35 0.620 -14.186 0.506 199 H4* A 35 H4* A 35 -0.809 -12.562 1.120 200 H3* A 35 H3* A 35 -1.236 -14.028 3.694 201 1H2* A 35 1H2* A 35 -3.443 -13.100 3.898 202 2HO* A 35 2HO* A 35 -2.722 -11.495 1.646 203 H1* A 35 H1* A 35 -4.233 -13.613 1.300 204 H8 A 35 H8 A 35 -1.769 -16.192 2.682 205 1H6 A 35 H61 A 35 -5.029 -19.418 4.300 206 2H6 A 35 H62 A 35 -6.772 -19.392 4.445 207 H2 A 35 H2 A 35 -8.146 -15.397 2.915 208 1H5* G 36 1H5* G 36 0.782 -11.988 7.505 209 2H5* G 36 2H5* G 36 0.467 -10.272 7.179 210 H4* G 36 H4* G 36 2.722 -10.646 8.008 211 H3* G 36 H3* G 36 2.444 -9.583 5.214 212 1H2* G 36 1H2* G 36 4.839 -9.469 5.039 213 2HO* G 36 2HO* G 36 5.725 -8.954 6.939 214 H1* G 36 H1* G 36 5.237 -12.044 5.982 215 H8 G 36 H8 G 36 2.210 -12.845 4.300 216 H1 G 36 H1 G 36 6.709 -11.073 0.062 217 1H2 G 36 H21 G 36 8.356 -9.776 2.796 218 2H2 G 36 H22 G 36 8.334 -10.050 1.066 219 1H5* C 37 1H5* C 37 4.962 -5.284 7.347 220 2H5* C 37 2H5* C 37 3.997 -6.183 6.160 221 H4* C 37 H4* C 37 7.000 -6.278 6.431 222 H3* C 37 H3* C 37 5.268 -4.623 4.633 223 1H2* C 37 1H2* C 37 6.714 -5.058 2.790 224 2HO* C 37 2HO* C 37 8.680 -4.738 3.966 225 H1* C 37 H1* C 37 7.233 -7.767 3.407 226 1H4 C 37 H41 C 37 1.557 -8.065 0.109 227 2H4 C 37 H42 C 37 2.730 -7.705 -1.137 228 H5 C 37 H5 C 37 2.099 -8.056 2.472 229 H6 C 37 H6 C 37 3.864 -7.683 4.112 230 1H5* U 38 1H5* U 38 6.645 -0.522 3.101 231 2H5* U 38 2H5* U 38 5.576 -1.759 2.412 232 H4* U 38 H4* U 38 8.373 -1.038 1.583 233 H3* U 38 H3* U 38 5.696 -0.729 0.278 234 1H2* U 38 1H2* U 38 6.680 -1.184 -1.877 235 2HO* U 38 2HO* U 38 8.713 -0.405 -1.915 236 H1* U 38 H1* U 38 7.883 -3.502 -1.052 237 H3 U 38 H3 U 38 3.727 -4.190 -3.074 238 H5 U 38 H5 U 38 3.198 -4.469 1.088 239 H6 U 38 H6 U 38 5.415 -3.567 1.355 240 1H5* C 39 1H5* C 39 8.270 3.373 -2.204 241 2H5* C 39 2H5* C 39 6.887 2.372 -1.716 242 H4* C 39 H4* C 39 8.685 1.996 -4.106 243 H3* C 39 H3* C 39 5.854 2.960 -3.855 244 1H2* C 39 1H2* C 39 5.279 1.762 -5.855 245 2HO* C 39 2HO* C 39 7.276 2.244 -6.972 246 H1* C 39 H1* C 39 6.577 -0.598 -5.161 247 1H4 C 39 H41 C 39 1.217 -0.802 -1.375 248 2H4 C 39 H42 C 39 0.670 -1.328 -2.950 249 H5 C 39 H5 C 39 3.416 0.137 -0.990 250 H6 C 39 H6 C 39 5.567 0.662 -2.017 251 1H5* U 40 1H5* U 40 6.426 4.777 -7.403 252 2H5* U 40 2H5* U 40 5.574 6.330 -7.506 253 H4* U 40 H4* U 40 4.533 4.471 -8.791 254 H3* U 40 H3* U 40 2.928 5.937 -6.713 255 1H2* U 40 1H2* U 40 1.059 4.542 -7.237 256 2HO* U 40 2HO* U 40 0.965 3.313 -9.096 257 H1* U 40 H1* U 40 2.555 2.158 -7.540 258 H3 U 40 H3 U 40 -0.309 1.774 -3.954 259 H5 U 40 H5 U 40 3.288 3.347 -2.459 260 H6 U 40 H6 U 40 4.007 3.672 -4.734 261 1H5* C 41 1H5* C 41 -0.955 7.831 -10.153 262 2H5* C 41 2H5* C 41 -0.990 7.843 -8.379 263 H4* C 41 H4* C 41 -2.223 5.990 -10.306 264 H3* C 41 H3* C 41 -2.963 7.132 -7.637 265 1H2* C 41 1H2* C 41 -4.364 5.235 -7.183 266 2HO* C 41 2HO* C 41 -5.299 4.439 -8.936 267 H1* C 41 H1* C 41 -2.453 3.371 -7.868 268 1H4 C 41 H41 C 41 0.025 5.682 -2.244 269 2H4 C 41 H42 C 41 -1.334 4.704 -1.735 270 H5 C 41 H5 C 41 0.453 6.235 -4.567 271 H6 C 41 H6 C 41 -0.315 5.933 -6.862 272 1H5* U 42 1H5* U 42 -7.965 7.123 -9.906 273 2H5* U 42 2H5* U 42 -6.733 7.631 -8.734 274 H4* U 42 H4* U 42 -8.495 5.192 -8.648 275 H3* U 42 H3* U 42 -8.405 7.697 -7.000 276 1H2* U 42 1H2* U 42 -8.913 6.420 -5.035 277 2HO* U 42 2HO* U 42 -9.981 4.586 -5.154 278 H1* U 42 H1* U 42 -7.139 4.333 -5.570 279 H3 U 42 H3 U 42 -5.555 6.945 -2.121 280 H5 U 42 H5 U 42 -3.873 8.467 -5.658 281 H6 U 42 H6 U 42 -5.413 7.091 -6.896 282 1H5* G 43 1H5* G 43 -11.473 5.964 -5.143 283 2H5* G 43 2H5* G 43 -12.853 7.076 -5.226 284 H4* G 43 H4* G 43 -12.451 6.547 -2.945 285 H3* G 43 H3* G 43 -11.683 9.361 -3.672 286 1H2* G 43 1H2* G 43 -10.988 9.721 -1.421 287 2HO* G 43 2HO* G 43 -12.145 8.842 0.108 288 H1* G 43 H1* G 43 -9.890 7.121 -1.028 289 H8 G 43 H8 G 43 -8.682 8.443 -4.286 290 H1 G 43 H1 G 43 -5.511 10.832 0.773 291 1H2 G 43 H21 G 43 -8.096 9.467 2.641 292 2H2 G 43 H22 G 43 -6.597 10.370 2.632 293 1H5* G 44 1H5* G 44 -14.320 12.753 -2.046 294 2H5* G 44 2H5* G 44 -12.633 13.289 -2.163 295 H4* G 44 H4* G 44 -14.085 11.986 0.057 296 H3* G 44 H3* G 44 -12.054 14.178 -0.169 297 1H2* G 44 1H2* G 44 -11.248 13.652 2.040 298 2HO* G 44 2HO* G 44 -13.537 13.042 2.710 299 H1* G 44 H1* G 44 -11.033 10.937 1.605 300 H8 G 44 H8 G 44 -10.270 11.842 -1.774 301 H1 G 44 H1 G 44 -5.634 13.869 2.188 302 1H2 G 44 H21 G 44 -7.960 13.308 4.698 303 2H2 G 44 H22 G 44 -6.348 13.837 4.269 304 1H5* C 45 1H5* C 45 -12.824 14.747 3.486 305 2H5* C 45 2H5* C 45 -13.587 16.327 3.747 306 H4* C 45 H4* C 45 -11.756 16.196 5.221 307 H3* C 45 H3* C 45 -11.209 18.013 2.890 308 1H2* C 45 1H2* C 45 -9.036 18.461 3.809 309 2HO* C 45 2HO* C 45 -9.915 16.999 6.100 310 H1* C 45 H1* C 45 -8.462 15.796 4.462 311 1H4 C 45 H41 C 45 -7.366 16.100 -2.031 312 2H4 C 45 H42 C 45 -5.902 16.720 -1.303 313 H5 C 45 H5 C 45 -9.362 15.592 -0.753 314 H6 C 45 H6 C 45 -10.341 15.551 1.479 315 1H5* C 46 1H5* C 46 -9.933 20.148 6.216 316 2H5* C 46 2H5* C 46 -10.680 21.758 6.205 317 H4* C 46 H4* C 46 -8.359 22.061 6.487 318 H3* C 46 H3* C 46 -9.265 22.800 3.719 319 1H2* C 46 1H2* C 46 -7.008 23.398 3.194 320 2HO* C 46 2HO* C 46 -5.482 23.768 4.742 321 H1* C 46 H1* C 46 -5.819 21.211 4.538 322 1H4 C 46 H41 C 46 -7.672 18.980 -1.405 323 2H4 C 46 H42 C 46 -5.976 19.389 -1.543 324 H5 C 46 H5 C 46 -8.978 19.423 0.594 325 H6 C 46 H6 C 46 -8.910 20.360 2.850 326 H3T C 46 H3T C 46 -9.945 24.130 5.260 327 1H ARG 47 2H ARG 47 -2.669 -6.589 3.006 328 2H ARG 47 1H ARG 47 -1.818 -5.120 2.938 329 3H ARG 47 3H ARG 47 -3.384 -5.224 2.290 330 HA ARG 47 HA ARG 47 -2.622 -6.766 0.598 331 1HB ARG 47 2HB ARG 47 -1.470 -4.037 0.931 332 2HB ARG 47 1HB ARG 47 -0.786 -5.038 -0.350 333 1HG ARG 47 2HG ARG 47 -3.236 -5.503 -1.035 334 2HG ARG 47 1HG ARG 47 -3.645 -4.125 -0.009 335 1HD ARG 47 2HD ARG 47 -2.473 -2.610 -1.359 336 2HD ARG 47 1HD ARG 47 -1.474 -3.875 -2.078 337 HE ARG 47 HE ARG 47 -4.189 -4.372 -2.784 338 1HH1 ARG 47 1HH2 ARG 47 -1.538 -3.903 -4.438 339 2HH1 ARG 47 2HH2 ARG 47 -2.111 -2.688 -5.529 340 1HH2 ARG 47 1HH1 ARG 47 -4.971 -2.003 -3.680 341 2HH2 ARG 47 2HH1 ARG 47 -4.049 -1.592 -5.088 No H/Q in entry = 341
Contact the webmaster for help, if required. Thursday, May 23, 2024 4:50:49 PM GMT (wattos1)