NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
13370 | 1ull | cing | 1-original | 11 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H4* G 1 H4* G 1 7.198 -10.806 4.968 2 H3* G 1 H3* G 1 7.029 -7.832 5.871 3 1H2* G 1 1H2* G 1 9.115 -7.341 5.001 4 2HO* G 1 2HO* G 1 9.492 -9.585 6.005 5 H1* G 1 H1* G 1 9.147 -9.225 2.817 6 H8 G 1 H8 G 1 6.312 -6.797 3.516 7 H1 G 1 H1 G 1 10.235 -4.715 -1.167 8 1H2 G 1 1H2 G 1 11.901 -6.141 -1.402 9 2H2 G 1 2H2 G 1 12.065 -7.573 -0.380 10 1H5* G 2 1H5* G 2 10.515 -8.616 7.963 11 2H5* G 2 2H5* G 2 10.597 -8.840 9.742 12 H4* G 2 H4* G 2 11.234 -6.595 10.107 13 H3* G 2 H3* G 2 9.630 -5.958 7.635 14 1H2* G 2 1H2* G 2 10.866 -4.191 6.987 15 2HO* G 2 2HO* G 2 10.998 -2.872 8.824 16 H1* G 2 H1* G 2 13.228 -4.972 7.796 17 H8 G 2 H8 G 2 11.289 -7.703 5.885 18 H1 G 2 H1 G 2 14.201 -3.401 2.166 19 1H2 G 2 1H2 G 2 15.087 -1.903 3.242 20 2H2 G 2 2H2 G 2 14.930 -1.716 4.998 21 1H5* C 3 1H5* C 3 9.407 -2.664 10.785 22 2H5* C 3 2H5* C 3 7.894 -1.775 11.148 23 H4* C 3 H4* C 3 9.534 -0.124 10.415 24 H3* C 3 H3* C 3 7.593 -0.851 8.173 25 1H2* C 3 1H2* C 3 8.369 0.731 6.819 26 2HO* C 3 2HO* C 3 8.721 2.626 7.710 27 H1* C 3 H1* C 3 11.004 0.383 7.387 28 1H4 C 3 1H4 C 3 9.303 -2.396 1.889 29 2H4 C 3 2H4 C 3 8.697 -3.893 2.530 30 H5 C 3 H5 C 3 8.784 -4.142 5.179 31 H6 C 3 H6 C 3 9.360 -2.919 7.239 32 1H5* U 4 1H5* U 4 7.400 3.498 9.203 33 2H5* U 4 2H5* U 4 5.726 4.159 9.229 34 H4* U 4 H4* U 4 7.144 5.623 7.847 35 H3* U 4 H3* U 4 5.337 3.761 6.154 36 1H2* U 4 1H2* U 4 6.051 5.077 4.196 37 2HO* U 4 2HO* U 4 6.006 7.013 5.248 38 H1* U 4 H1* U 4 8.484 5.109 4.789 39 H3 U 4 H3 U 4 7.938 2.187 1.333 40 H5 U 4 H5 U 4 6.976 -0.119 4.762 41 H6 U 4 H6 U 4 7.192 1.936 6.043 42 1H5* G 5 1H5* G 5 5.494 8.874 4.975 43 2H5* G 5 2H5* G 5 3.860 9.295 4.666 44 H4* G 5 H4* G 5 5.635 9.241 2.605 45 H3* G 5 H3* G 5 2.837 9.267 2.863 46 1H2* G 5 1H2* G 5 2.853 6.903 2.930 47 2HO* G 5 2HO* G 5 1.772 6.434 0.909 48 H1* G 5 H1* G 5 4.278 6.922 0.353 49 H8 G 5 H8 G 5 4.204 5.238 3.639 50 H1 G 5 H1 G 5 4.668 1.060 -1.354 51 1H2 G 5 1H2 G 5 4.739 2.079 -3.145 52 2H2 G 5 2H2 G 5 4.829 3.828 -3.288 53 1H5* G 6 1H5* G 6 5.418 12.070 -2.096 54 2H5* G 6 2H5* G 6 3.764 12.735 -1.889 55 H4* G 6 H4* G 6 4.446 11.193 -4.015 56 H3* G 6 H3* G 6 1.923 10.637 -2.347 57 1H2* G 6 1H2* G 6 1.214 9.374 -4.117 58 2HO* G 6 2HO* G 6 1.806 10.621 -5.794 59 H1* G 6 H1* G 6 3.803 8.277 -4.538 60 H8 G 6 H8 G 6 2.652 8.062 -0.868 61 H1 G 6 H1 G 6 1.692 2.751 -4.313 62 1H2 G 6 1H2 G 6 2.882 4.736 -6.969 63 2H2 G 6 2H2 G 6 2.379 3.144 -6.511 64 1H5* A 7 1H5* A 7 -1.350 11.762 -7.046 65 2H5* A 7 2H5* A 7 -1.560 10.684 -5.641 66 H4* A 7 H4* A 7 0.322 10.057 -8.028 67 H3* A 7 H3* A 7 -2.462 9.112 -7.146 68 1H2* A 7 1H2* A 7 -2.192 7.122 -8.016 69 2HO* A 7 2HO* A 7 -1.161 8.063 -10.159 70 H1* A 7 H1* A 7 0.745 7.195 -7.735 71 H8 A 7 H8 A 7 -0.380 7.290 -4.327 72 1H6 A 7 1H6 A 7 -1.644 1.444 -3.978 73 2H6 A 7 2H6 A 7 -1.590 3.014 -3.183 74 H2 A 7 H2 A 7 -1.268 2.262 -8.338 75 1H5* C 8 1H5* C 8 -5.502 8.695 -9.563 76 2H5* C 8 2H5* C 8 -4.029 8.356 -8.666 77 H4* C 8 H4* C 8 -4.075 6.680 -11.161 78 H3* C 8 H3* C 8 -6.334 6.619 -9.086 79 1H2* C 8 1H2* C 8 -6.509 4.248 -9.304 80 2HO* C 8 2HO* C 8 -6.589 3.612 -11.155 81 H1* C 8 H1* C 8 -4.013 3.823 -9.594 82 1H4 C 8 1H4 C 8 -4.956 2.014 -3.572 83 2H4 C 8 2H4 C 8 -4.852 3.649 -2.926 84 H5 C 8 H5 C 8 -4.580 5.547 -4.416 85 H6 C 8 H6 C 8 -4.434 6.291 -6.784 86 1H5* U 9 1H5* U 9 -7.556 4.201 -12.852 87 2H5* U 9 2H5* U 9 -9.140 4.438 -13.614 88 H4* U 9 H4* U 9 -9.633 2.575 -12.278 89 H3* U 9 H3* U 9 -10.330 4.921 -10.460 90 1H2* U 9 1H2* U 9 -10.974 3.405 -8.986 91 2HO* U 9 2HO* U 9 -12.301 2.191 -10.402 92 H1* U 9 H1* U 9 -9.283 1.284 -9.617 93 H3 U 9 H3 U 9 -8.748 1.850 -5.068 94 H5 U 9 H5 U 9 -7.853 5.638 -6.822 95 H6 U 9 H6 U 9 -8.294 4.710 -8.886 96 1H5* C 10 1H5* C 10 -15.564 3.501 -9.652 97 2H5* C 10 2H5* C 10 -14.162 4.325 -8.912 98 H4* C 10 H4* C 10 -14.531 1.243 -8.975 99 H3* C 10 H3* C 10 -15.022 3.376 -6.798 100 1H2* C 10 1H2* C 10 -14.344 1.671 -5.126 101 2HO* C 10 2HO* C 10 -15.525 0.205 -6.762 102 H1* C 10 H1* C 10 -12.303 0.740 -6.534 103 1H4 C 10 1H4 C 10 -10.363 5.027 -2.238 104 2H4 C 10 2H4 C 10 -9.943 6.323 -3.373 105 H5 C 10 H5 C 10 -10.714 5.835 -5.856 106 H6 C 10 H6 C 10 -11.783 4.075 -7.342 107 1H5* G 11 1H5* G 11 -17.852 -0.422 -5.435 108 2H5* G 11 2H5* G 11 -19.583 -0.168 -5.051 109 H4* G 11 H4* G 11 -18.210 -0.120 -3.017 110 H3* G 11 H3* G 11 -19.030 2.712 -3.568 111 1H2* G 11 1H2* G 11 -18.162 3.080 -1.311 112 2HO* G 11 2HO* G 11 -19.030 0.641 -0.768 113 H1* G 11 H1* G 11 -16.116 1.227 -1.728 114 H8 G 11 H8 G 11 -15.384 3.231 -4.712 115 H1 G 11 H1 G 11 -13.235 6.108 0.634 116 1H2 G 11 1H2 G 11 -14.106 5.360 2.322 117 2H2 G 11 2H2 G 11 -15.256 4.058 2.413 118 1H5* U 12 1H5* U 12 -22.484 3.699 -0.293 119 2H5* U 12 2H5* U 12 -21.114 3.793 -1.442 120 H4* U 12 H4* U 12 -20.715 3.870 1.682 121 H3* U 12 H3* U 12 -21.134 5.993 -0.434 122 1H2* U 12 1H2* U 12 -19.660 7.290 0.299 123 2HO* U 12 2HO* U 12 -20.308 7.674 2.412 124 H1* U 12 H1* U 12 -17.968 5.400 1.652 125 H3 U 12 H3 U 12 -15.459 8.432 -0.718 126 H5 U 12 H5 U 12 -17.166 6.027 -3.772 127 H6 U 12 H6 U 12 -18.419 4.880 -1.992 128 1H5* A 13 1H5* A 13 -21.951 8.285 3.822 129 2H5* A 13 2H5* A 13 -23.168 9.506 3.363 130 H4* A 13 H4* A 13 -21.114 10.449 4.451 131 H3* A 13 H3* A 13 -21.473 11.306 1.556 132 1H2* A 13 1H2* A 13 -19.650 12.845 1.855 133 2HO* A 13 2HO* A 13 -19.501 13.887 3.438 134 H1* A 13 H1* A 13 -18.103 11.241 3.122 135 H8 A 13 H8 A 13 -19.706 9.192 0.482 136 1H6 A 13 1H6 A 13 -15.615 11.520 -3.466 137 2H6 A 13 2H6 A 13 -16.836 10.288 -3.141 138 H2 A 13 H2 A 13 -15.223 13.846 0.443 139 1H5* C 14 1H5* C 14 -21.541 15.041 3.851 140 2H5* C 14 2H5* C 14 -22.442 16.427 3.140 141 H4* C 14 H4* C 14 -19.962 16.895 3.076 142 H3* C 14 H3* C 14 -21.067 16.318 0.465 143 1H2* C 14 1H2* C 14 -18.791 17.449 -0.269 144 2HO* C 14 2HO* C 14 -18.763 18.615 1.944 145 H1* C 14 H1* C 14 -17.604 15.657 1.041 146 1H4 C 14 1H4 C 14 -18.325 13.295 -4.640 147 2H4 C 14 2H4 C 14 -19.702 12.354 -4.650 148 H5 C 14 H5 C 14 -20.726 12.262 -1.720 149 H6 C 14 H6 C 14 -20.456 13.582 0.335 150 1H5* U 15 1H5* U 15 -18.605 21.005 0.247 151 2H5* U 15 2H5* U 15 -19.811 22.067 -0.542 152 H4* U 15 H4* U 15 -17.951 21.355 -2.037 153 H3* U 15 H3* U 15 -20.654 20.077 -2.748 154 1H2* U 15 1H2* U 15 -19.788 19.540 -4.764 155 2HO* U 15 2HO* U 15 -17.499 20.020 -5.178 156 H1* U 15 H1* U 15 -17.715 18.433 -3.811 157 H3 U 15 H3 U 15 -20.583 15.099 -5.101 158 H5 U 15 H5 U 15 -21.909 16.277 -1.244 159 H6 U 15 H6 U 15 -20.223 18.107 -1.405 160 1H5* U 16 1H5* U 16 -22.035 23.051 -7.167 161 2H5* U 16 2H5* U 16 -21.571 21.427 -7.761 162 H4* U 16 H4* U 16 -20.736 23.290 -9.126 163 H3* U 16 H3* U 16 -18.976 21.178 -8.710 164 1H2* U 16 1H2* U 16 -18.308 22.023 -6.553 165 2HO* U 16 2HO* U 16 -16.485 21.360 -7.693 166 H1* U 16 H1* U 16 -17.719 24.478 -8.174 167 H3 U 16 H3 U 16 -16.414 27.418 -4.865 168 H5 U 16 H5 U 16 -17.936 24.020 -2.773 169 H6 U 16 H6 U 16 -18.588 23.141 -4.973 170 1H5* C 17 1H5* C 17 -17.192 20.567 -10.839 171 2H5* C 17 2H5* C 17 -17.424 20.345 -12.600 172 H4* C 17 H4* C 17 -17.797 18.261 -11.621 173 H3* C 17 H3* C 17 -20.142 19.616 -12.742 174 1H2* C 17 1H2* C 17 -21.368 19.437 -10.647 175 2HO* C 17 2HO* C 17 -21.434 17.244 -12.394 176 H1* C 17 H1* C 17 -19.862 16.931 -10.346 177 1H4 C 17 1H4 C 17 -22.602 19.063 -4.648 178 2H4 C 17 2H4 C 17 -23.337 17.457 -4.670 179 H5 C 17 H5 C 17 -20.985 19.903 -6.241 180 H6 C 17 H6 C 17 -20.139 19.733 -8.348 181 1H5* G 18 1H5* G 18 -15.321 15.240 -13.125 182 2H5* G 18 2H5* G 18 -15.982 15.777 -11.559 183 H4* G 18 H4* G 18 -14.582 17.414 -13.725 184 H3* G 18 H3* G 18 -13.089 16.835 -11.295 185 1H2* G 18 1H2* G 18 -12.407 18.850 -10.889 186 2HO* G 18 2HO* G 18 -11.574 19.347 -12.878 187 H1* G 18 H1* G 18 -14.669 20.317 -11.808 188 H8 G 18 H8 G 18 -13.775 20.815 -9.371 189 H1 G 18 H1 G 18 -18.152 16.771 -6.915 190 1H2 G 18 1H2 G 18 -18.331 15.418 -10.078 191 2H2 G 18 2H2 G 18 -18.823 15.348 -8.396 192 1H5* G 19 1H5* G 19 -10.116 14.614 -10.527 193 2H5* G 19 2H5* G 19 -11.800 15.019 -10.963 194 H4* G 19 H4* G 19 -10.100 17.163 -9.544 195 H3* G 19 H3* G 19 -11.300 14.676 -8.197 196 1H2* G 19 1H2* G 19 -11.839 16.156 -6.278 197 2HO* G 19 2HO* G 19 -10.137 17.287 -5.883 198 H1* G 19 H1* G 19 -12.705 18.129 -7.585 199 H8 G 19 H8 G 19 -14.219 15.311 -9.663 200 H1 G 19 H1 G 19 -17.044 15.403 -3.877 201 1H2 G 19 1H2 G 19 -16.060 16.816 -2.475 202 2H2 G 19 2H2 G 19 -14.689 17.843 -2.997 203 1H5* U 20 1H5* U 20 -7.719 16.482 -6.031 204 2H5* U 20 2H5* U 20 -6.740 15.488 -4.922 205 H4* U 20 H4* U 20 -7.996 17.324 -3.769 206 H3* U 20 H3* U 20 -8.755 14.453 -2.984 207 1H2* U 20 1H2* U 20 -10.141 15.405 -1.200 208 2HO* U 20 2HO* U 20 -8.368 17.175 -1.297 209 H1* U 20 H1* U 20 -11.330 17.213 -2.825 210 H3 U 20 H3 U 20 -14.413 13.619 -2.407 211 H5 U 20 H5 U 20 -12.469 13.134 -6.097 212 H6 U 20 H6 U 20 -10.858 14.841 -5.374 213 1H5* A 21 1H5* A 21 -8.468 16.345 1.134 214 2H5* A 21 2H5* A 21 -7.366 15.366 2.143 215 H4* A 21 H4* A 21 -9.660 15.433 3.099 216 H3* A 21 H3* A 21 -8.922 12.687 1.981 217 1H2* A 21 1H2* A 21 -10.851 11.840 2.800 218 2HO* A 21 2HO* A 21 -10.494 12.761 4.839 219 H1* A 21 H1* A 21 -12.486 14.004 2.385 220 H8 A 21 H8 A 21 -10.587 13.528 -0.750 221 1H6 A 21 1H6 A 21 -14.115 8.859 -2.489 222 2H6 A 21 2H6 A 21 -12.903 10.063 -2.881 223 H2 A 21 H2 A 21 -15.030 9.726 1.989 224 1H5* C 22 1H5* C 22 -10.543 11.692 6.305 225 2H5* C 22 2H5* C 22 -9.242 10.791 7.115 226 H4* C 22 H4* C 22 -11.360 9.619 7.468 227 H3* C 22 H3* C 22 -9.602 8.220 5.438 228 1H2* C 22 1H2* C 22 -11.230 6.521 4.930 229 2HO* C 22 2HO* C 22 -12.587 7.358 7.205 230 H1* C 22 H1* C 22 -13.439 8.199 4.765 231 1H4 C 22 1H4 C 22 -11.384 7.806 -1.073 232 2H4 C 22 2H4 C 22 -10.276 9.172 -0.919 233 H5 C 22 H5 C 22 -10.209 10.391 1.213 234 H6 C 22 H6 C 22 -10.933 10.272 3.675 235 1H5* U 23 1H5* U 23 -6.789 5.766 5.286 236 2H5* U 23 2H5* U 23 -8.539 6.138 5.386 237 H4* U 23 H4* U 23 -8.800 4.257 7.070 238 H3* U 23 H3* U 23 -5.890 4.013 6.795 239 1H2* U 23 1H2* U 23 -5.758 3.166 4.813 240 2HO* U 23 2HO* U 23 -6.406 0.859 6.257 241 H1* U 23 H1* U 23 -8.399 1.593 4.856 242 H3 U 23 H3 U 23 -8.452 1.698 0.161 243 H5 U 23 H5 U 23 -6.195 5.085 1.090 244 H6 U 23 H6 U 23 -6.569 4.576 3.527 245 1H5* G 24 1H5* G 24 -10.663 2.836 7.721 246 2H5* G 24 2H5* G 24 -9.490 3.570 8.836 247 H4* G 24 H4* G 24 -11.182 1.203 9.852 248 H3* G 24 H3* G 24 -12.407 3.847 9.112 249 1H2* G 24 1H2* G 24 -12.004 4.431 11.173 250 2HO* G 24 2HO* G 24 -14.356 2.960 11.195 251 H1* G 24 H1* G 24 -11.852 1.472 12.098 252 H8 G 24 H8 G 24 -10.189 4.604 12.392 253 H1 G 24 H1 G 24 -10.277 1.508 18.007 254 1H2 G 24 1H2 G 24 -11.396 -0.359 17.795 255 2H2 G 24 2H2 G 24 -12.105 -0.825 16.259 256 1H5* G 25 1H5* G 25 -11.638 -0.020 7.653 257 2H5* G 25 2H5* G 25 -10.912 0.984 6.382 258 H4* G 25 H4* G 25 -12.902 -1.336 6.060 259 H3* G 25 H3* G 25 -10.230 -0.498 4.778 260 1H2* G 25 1H2* G 25 -10.737 -1.200 2.691 261 2HO* G 25 2HO* G 25 -11.377 -3.300 3.051 262 H1* G 25 H1* G 25 -13.422 -0.686 2.655 263 H8 G 25 H8 G 25 -11.102 2.080 4.182 264 H1 G 25 H1 G 25 -12.243 2.510 -2.084 265 1H2 G 25 1H2 G 25 -13.481 0.724 -2.755 266 2H2 G 25 2H2 G 25 -14.200 -0.410 -1.599 267 1H5* A 26 1H5* A 26 -8.181 -4.966 2.433 268 2H5* A 26 2H5* A 26 -8.367 -3.249 1.939 269 H4* A 26 H4* A 26 -10.431 -5.543 1.378 270 H3* A 26 H3* A 26 -8.067 -4.390 -0.180 271 1H2* A 26 1H2* A 26 -9.324 -4.350 -2.307 272 2HO* A 26 2HO* A 26 -10.277 -6.373 -1.184 273 H1* A 26 H1* A 26 -11.535 -3.411 -1.430 274 H8 A 26 H8 A 26 -9.470 -1.585 1.041 275 1H6 A 26 1H6 A 26 -7.999 2.587 -3.411 276 2H6 A 26 2H6 A 26 -7.528 2.213 -1.854 277 H2 A 26 H2 A 26 -10.064 -0.933 -5.331 278 1H5* G 27 1H5* G 27 -9.510 -7.468 -2.883 279 2H5* G 27 2H5* G 27 -8.274 -8.725 -3.227 280 H4* G 27 H4* G 27 -8.852 -7.660 -5.328 281 H3* G 27 H3* G 27 -6.208 -6.703 -4.190 282 1H2* G 27 1H2* G 27 -5.646 -5.627 -6.248 283 2HO* G 27 2HO* G 27 -6.983 -7.518 -7.083 284 H1* G 27 H1* G 27 -8.030 -4.500 -6.466 285 H8 G 27 H8 G 27 -7.504 -4.511 -2.760 286 H1 G 27 H1 G 27 -5.359 0.712 -5.880 287 1H2 G 27 1H2 G 27 -5.365 0.358 -8.023 288 2H2 G 27 2H2 G 27 -6.030 -1.085 -8.761 289 1H5* A 28 1H5* A 28 -1.929 -7.785 -5.359 290 2H5* A 28 2H5* A 28 -2.305 -9.314 -4.518 291 H4* A 28 H4* A 28 -1.179 -8.112 -2.852 292 H3* A 28 H3* A 28 -3.833 -8.398 -2.250 293 1H2* A 28 1H2* A 28 -4.655 -6.344 -3.163 294 2HO* A 28 2HO* A 28 -5.169 -6.203 -1.022 295 H1* A 28 H1* A 28 -2.175 -4.909 -1.917 296 H8 A 28 H8 A 28 -3.846 -5.336 -5.385 297 1H6 A 28 1H6 A 28 -2.452 0.723 -6.145 298 2H6 A 28 2H6 A 28 -3.292 -0.586 -6.945 299 H2 A 28 H2 A 28 -1.643 -0.391 -1.929 300 1H5* A 29 1H5* A 29 -0.818 -5.549 -0.074 301 2H5* A 29 2H5* A 29 0.434 -6.061 -1.240 302 H4* A 29 H4* A 29 1.399 -4.512 0.337 303 H3* A 29 H3* A 29 2.414 -7.398 0.495 304 1H2* A 29 1H2* A 29 3.177 -7.377 2.587 305 2HO* A 29 2HO* A 29 4.400 -5.516 1.658 306 H1* A 29 H1* A 29 1.894 -4.985 3.729 307 H8 A 29 H8 A 29 -0.268 -7.618 2.661 308 1H6 A 29 1H6 A 29 -0.373 -10.223 6.695 309 2H6 A 29 2H6 A 29 0.433 -10.054 8.267 310 H2 A 29 H2 A 29 3.536 -6.759 7.696 311 1H5* A 30 1H5* A 30 1.864 -7.787 -3.293 312 2H5* A 30 2H5* A 30 3.532 -7.547 -3.832 313 H4* A 30 H4* A 30 1.756 -7.101 -5.579 314 H3* A 30 H3* A 30 3.721 -5.023 -4.832 315 1H2* A 30 1H2* A 30 2.805 -3.243 -5.491 316 2HO* A 30 2HO* A 30 3.016 -3.872 -7.657 317 H1* A 30 H1* A 30 -0.026 -4.223 -6.058 318 H8 A 30 H8 A 30 0.922 -4.517 -2.584 319 1H6 A 30 1H6 A 30 1.308 1.445 -1.742 320 2H6 A 30 2H6 A 30 1.295 -0.052 -0.775 321 H2 A 30 H2 A 30 0.712 0.981 -5.919 322 1H5* C 31 1H5* C 31 6.761 -3.630 -8.981 323 2H5* C 31 2H5* C 31 6.567 -3.380 -7.234 324 H4* C 31 H4* C 31 4.783 -2.193 -9.490 325 H3* C 31 H3* C 31 6.980 -1.227 -7.588 326 1H2* C 31 1H2* C 31 5.989 0.807 -7.074 327 2HO* C 31 2HO* C 31 5.376 0.716 -9.409 328 H1* C 31 H1* C 31 3.389 -0.095 -6.931 329 1H4 C 31 1H4 C 31 4.696 -0.847 -0.657 330 2H4 C 31 2H4 C 31 5.161 -2.521 -1.100 331 H5 C 31 H5 C 31 5.560 -3.312 -3.238 332 H6 C 31 H6 C 31 5.289 -2.892 -5.576 333 1H5* A 32 1H5* A 32 10.232 0.465 -7.794 334 2H5* A 32 2H5* A 32 8.580 0.165 -7.265 335 H4* A 32 H4* A 32 9.157 2.943 -8.529 336 H3* A 32 H3* A 32 10.296 1.898 -5.896 337 1H2* A 32 1H2* A 32 10.090 3.949 -4.778 338 2HO* A 32 2HO* A 32 10.009 4.929 -7.283 339 H1* A 32 H1* A 32 7.531 4.340 -5.492 340 H8 A 32 H8 A 32 7.389 0.738 -5.607 341 1H6 A 32 1H6 A 32 7.228 0.028 0.364 342 2H6 A 32 2H6 A 32 7.123 -0.589 -1.262 343 H2 A 32 H2 A 32 8.301 4.519 -0.398 344 1H5* G 33 1H5* G 33 12.414 5.036 -5.851 345 2H5* G 33 2H5* G 33 14.193 4.847 -5.797 346 H4* G 33 H4* G 33 13.275 6.015 -3.793 347 H3* G 33 H3* G 33 14.557 3.239 -3.425 348 1H2* G 33 1H2* G 33 14.247 3.397 -1.062 349 2HO* G 33 2HO* G 33 14.958 5.690 -1.144 350 H1* G 33 H1* G 33 11.854 4.715 -1.093 351 H8 G 33 H8 G 33 10.884 2.379 -3.499 352 H1 G 33 H1 G 33 10.724 0.087 2.553 353 1H2 G 33 1H2 G 33 11.760 1.498 3.856 354 2H2 G 33 2H2 G 33 12.856 2.748 3.278 355 1H5* C 34 1H5* C 34 18.499 2.520 -3.570 356 2H5* C 34 2H5* C 34 16.716 2.518 -3.549 357 H4* C 34 H4* C 34 18.599 1.779 -1.173 358 H3* C 34 H3* C 34 16.651 0.119 -2.973 359 1H2* C 34 1H2* C 34 16.842 -1.542 -1.348 360 2HO* C 34 2HO* C 34 19.130 -0.801 -1.245 361 H1* C 34 H1* C 34 16.916 0.523 0.790 362 1H4 C 34 1H4 C 34 11.999 -3.644 0.660 363 2H4 C 34 2H4 C 34 10.982 -2.375 -0.059 364 H5 C 34 H5 C 34 11.987 -0.667 -1.363 365 H6 C 34 H6 C 34 13.976 0.878 -1.512 366 1H5* C 35 1H5* C 35 18.374 -3.476 -5.173 367 2H5* C 35 2H5* C 35 17.809 -3.043 -3.536 368 H4* C 35 H4* C 35 16.488 -4.711 -4.832 369 H3* C 35 H3* C 35 15.590 -2.331 -6.531 370 1H2* C 35 1H2* C 35 13.448 -3.064 -6.560 371 2HO* C 35 2HO* C 35 14.569 -5.286 -7.016 372 H1* C 35 H1* C 35 13.856 -4.848 -4.223 373 1H4 C 35 1H4 C 35 8.756 -2.286 -1.839 374 2H4 C 35 2H4 C 35 8.695 -0.884 -2.878 375 H5 C 35 H5 C 35 10.697 -0.388 -4.330 376 H6 C 35 H6 C 35 12.846 -1.354 -5.167 377 1H THR 1 1H THR 1 -0.172 12.161 2.315 378 2H THR 1 2H THR 1 0.598 11.856 0.875 379 HA THR 1 HA THR 1 -2.333 12.312 0.892 380 HB THR 1 HB THR 1 -1.147 11.799 -1.135 381 HG1 THR 1 1HG THR 1 -3.000 11.241 -1.831 382 1HG2 THR 1 1HG2 THR 1 -0.845 8.903 -0.282 383 2HG2 THR 1 3HG2 THR 1 -0.765 9.514 -1.974 384 3HG2 THR 1 2HG2 THR 1 0.390 10.145 -0.790 385 H ARG 2 H ARG 2 -3.746 10.129 0.683 386 HA ARG 2 HA ARG 2 -4.076 9.163 3.341 387 1HB ARG 2 2HB ARG 2 -5.958 9.906 1.827 388 2HB ARG 2 1HB ARG 2 -5.614 8.579 0.707 389 1HG ARG 2 2HG ARG 2 -6.369 6.900 2.301 390 2HG ARG 2 1HG ARG 2 -6.394 8.113 3.646 391 1HD ARG 2 2HD ARG 2 -8.276 9.222 2.930 392 2HD ARG 2 1HD ARG 2 -8.458 8.510 1.330 393 HE ARG 2 HE ARG 2 -9.486 7.356 3.735 394 1HH1 ARG 2 2HH2 ARG 2 -8.977 6.415 0.318 395 2HH1 ARG 2 1HH2 ARG 2 -9.900 4.984 0.669 396 1HH2 ARG 2 1HH1 ARG 2 -9.448 5.008 3.902 397 2HH2 ARG 2 2HH1 ARG 2 -10.460 4.488 2.750 398 H GLN 3 H GLN 3 -2.544 8.013 0.259 399 HA GLN 3 HA GLN 3 -2.680 5.321 0.822 400 1HB GLN 3 2HB GLN 3 -0.908 6.795 -1.191 401 2HB GLN 3 1HB GLN 3 -1.097 5.025 -1.052 402 1HG GLN 3 2HG GLN 3 -2.672 5.584 -2.802 403 2HG GLN 3 1HG GLN 3 -3.637 5.301 -1.335 404 1HE2 GLN 3 1HE2 GLN 3 -3.564 9.193 -2.751 405 2HE2 GLN 3 2HE2 GLN 3 -2.311 8.172 -3.424 406 H ALA 4 H ALA 4 -1.060 7.566 2.587 407 HA ALA 4 HA ALA 4 1.205 5.978 3.326 408 1HB ALA 4 2HB ALA 4 1.108 8.618 3.480 409 2HB ALA 4 1HB ALA 4 0.417 8.353 5.155 410 3HB ALA 4 3HB ALA 4 1.973 7.666 4.672 411 H ARG 5 H ARG 5 -1.820 6.990 5.002 412 HA ARG 5 HA ARG 5 -1.741 5.074 7.092 413 1HB ARG 5 2HB ARG 5 -4.136 6.481 5.901 414 2HB ARG 5 1HB ARG 5 -4.319 5.224 7.157 415 1HG ARG 5 2HG ARG 5 -3.241 6.300 8.866 416 2HG ARG 5 1HG ARG 5 -2.335 7.437 7.835 417 1HD ARG 5 2HD ARG 5 -5.382 7.541 8.343 418 2HD ARG 5 1HD ARG 5 -4.099 8.573 9.157 419 HE ARG 5 HE ARG 5 -3.894 8.535 6.223 420 1HH1 ARG 5 1HH2 ARG 5 -6.671 9.798 7.904 421 2HH1 ARG 5 2HH2 ARG 5 -6.583 11.122 6.948 422 1HH2 ARG 5 1HH1 ARG 5 -3.882 10.706 5.372 423 2HH2 ARG 5 2HH1 ARG 5 -5.457 11.435 5.678 424 H ARG 6 H ARG 6 -3.060 4.788 3.659 425 HA ARG 6 HA ARG 6 -3.658 2.032 4.017 426 1HB ARG 6 2HB ARG 6 -4.469 3.773 2.074 427 2HB ARG 6 1HB ARG 6 -3.089 3.060 1.244 428 1HG ARG 6 2HG ARG 6 -4.024 0.727 1.928 429 2HG ARG 6 1HG ARG 6 -5.592 1.544 2.263 430 1HD ARG 6 2HD ARG 6 -5.722 1.948 -0.324 431 2HD ARG 6 1HD ARG 6 -4.036 1.638 -0.402 432 HE ARG 6 HE ARG 6 -5.265 -0.320 -1.173 433 1HH1 ARG 6 2HH1 ARG 6 -5.756 -0.359 2.524 434 2HH1 ARG 6 1HH1 ARG 6 -5.954 -1.999 2.453 435 1HH2 ARG 6 2HH2 ARG 6 -6.398 -2.320 -0.914 436 2HH2 ARG 6 1HH2 ARG 6 -6.245 -3.077 0.625 437 H ASN 7 H ASN 7 -0.774 2.868 4.562 438 HA ASN 7 HA ASN 7 0.491 0.476 3.638 439 1HB ASN 7 2HB ASN 7 1.659 3.174 2.814 440 2HB ASN 7 1HB ASN 7 2.655 1.699 3.102 441 1HD2 ASN 7 1HD2 ASN 7 0.421 1.952 -0.258 442 2HD2 ASN 7 2HD2 ASN 7 0.451 3.198 0.932 443 H ARG 8 H ARG 8 0.569 3.249 5.902 444 HA ARG 8 HA ARG 8 2.362 2.047 7.821 445 1HB ARG 8 2HB ARG 8 2.242 4.427 7.331 446 2HB ARG 8 1HB ARG 8 0.559 4.465 7.879 447 1HG ARG 8 2HG ARG 8 1.989 3.355 10.111 448 2HG ARG 8 1HG ARG 8 3.175 4.436 9.350 449 1HD ARG 8 2HD ARG 8 0.389 5.131 10.410 450 2HD ARG 8 1HD ARG 8 2.037 5.624 11.097 451 HE ARG 8 HE ARG 8 1.909 6.503 8.383 452 1HH1 ARG 8 2HH2 ARG 8 1.027 7.754 11.422 453 2HH1 ARG 8 1HH2 ARG 8 0.559 9.320 10.791 454 1HH2 ARG 8 1HH1 ARG 8 1.312 7.940 7.562 455 2HH2 ARG 8 2HH1 ARG 8 1.210 9.491 8.241 456 H ARG 9 H ARG 9 -1.157 3.069 8.092 457 HA ARG 9 HA ARG 9 -1.716 1.294 10.228 458 1HB ARG 9 2HB ARG 9 -3.673 2.635 8.280 459 2HB ARG 9 1HB ARG 9 -4.248 1.428 9.436 460 1HG ARG 9 2HG ARG 9 -2.682 3.529 10.832 461 2HG ARG 9 1HG ARG 9 -3.977 4.228 9.818 462 1HD ARG 9 2HD ARG 9 -4.531 2.006 11.917 463 2HD ARG 9 1HD ARG 9 -4.573 3.728 12.369 464 HE ARG 9 HE ARG 9 -6.539 2.316 10.642 465 1HH1 ARG 9 2HH2 ARG 9 -5.459 5.682 10.994 466 2HH1 ARG 9 1HH2 ARG 9 -6.889 6.109 10.024 467 1HH2 ARG 9 2HH1 ARG 9 -8.718 3.779 10.671 468 2HH2 ARG 9 1HH1 ARG 9 -8.336 5.382 10.203 469 H ARG 10 H ARG 10 -2.062 0.841 6.705 470 HA ARG 10 HA ARG 10 -3.248 -1.657 6.741 471 1HB ARG 10 2HB ARG 10 -2.826 -0.169 4.705 472 2HB ARG 10 1HB ARG 10 -1.195 -0.887 4.578 473 1HG ARG 10 2HG ARG 10 -3.465 -2.885 4.813 474 2HG ARG 10 1HG ARG 10 -3.749 -1.684 3.537 475 1HD ARG 10 2HD ARG 10 -1.886 -2.478 2.136 476 2HD ARG 10 1HD ARG 10 -1.180 -3.374 3.525 477 HE ARG 10 HE ARG 10 -3.287 -4.777 3.602 478 1HH1 ARG 10 2HH2 ARG 10 -2.628 -3.599 0.332 479 2HH1 ARG 10 1HH2 ARG 10 -3.592 -4.916 -0.292 480 1HH2 ARG 10 2HH1 ARG 10 -4.485 -6.227 2.707 481 2HH2 ARG 10 1HH1 ARG 10 -4.670 -6.242 0.992 482 H ARG 11 H ARG 11 0.388 -0.989 7.025 483 HA ARG 11 HA ARG 11 1.089 -3.690 6.966 484 1HB ARG 11 2HB ARG 11 2.465 -1.845 6.167 485 2HB ARG 11 1HB ARG 11 2.840 -1.359 7.844 486 1HG ARG 11 2HG ARG 11 4.187 -3.371 8.104 487 2HG ARG 11 1HG ARG 11 3.435 -4.221 6.707 488 1HD ARG 11 2HD ARG 11 5.153 -1.688 6.310 489 2HD ARG 11 1HD ARG 11 5.828 -3.360 6.529 490 HE ARG 11 HE ARG 11 4.396 -4.042 4.556 491 1HH1 ARG 11 1HH1 ARG 11 4.398 -0.600 4.503 492 2HH1 ARG 11 2HH1 ARG 11 5.112 -0.464 2.887 493 1HH2 ARG 11 2HH2 ARG 11 5.226 -3.915 2.549 494 2HH2 ARG 11 1HH2 ARG 11 4.971 -2.395 1.704 495 H TRP 12 H TRP 12 0.425 -1.438 9.760 496 HA TRP 12 HA TRP 12 1.154 -3.441 11.696 497 1HB TRP 12 2HB TRP 12 -0.267 -0.729 12.255 498 2HB TRP 12 1HB TRP 12 0.232 -1.921 13.497 499 HD1 TRP 12 HD1 TRP 12 1.765 0.859 11.383 500 HE1 TRP 12 HE1 TRP 12 4.206 0.480 11.194 501 HE3 TRP 12 HE3 TRP 12 2.178 -3.373 14.239 502 HZ2 TRP 12 HZ2 TRP 12 6.287 -0.913 12.735 503 HZ3 TRP 12 HZ3 TRP 12 4.445 -4.241 14.723 504 HH2 TRP 12 HH2 TRP 12 6.451 -3.018 14.037 505 H ARG 13 H ARG 13 -2.004 -2.567 10.042 506 HA ARG 13 HA ARG 13 -3.520 -4.051 11.854 507 1HB ARG 13 2HB ARG 13 -4.055 -1.843 10.615 508 2HB ARG 13 1HB ARG 13 -4.470 -2.907 9.234 509 1HG ARG 13 2HG ARG 13 -5.979 -4.036 11.263 510 2HG ARG 13 1HG ARG 13 -5.594 -2.465 12.041 511 1HD ARG 13 2HD ARG 13 -7.686 -2.047 11.026 512 2HD ARG 13 1HD ARG 13 -6.573 -1.361 9.774 513 HE ARG 13 HE ARG 13 -7.622 -4.212 9.756 514 1HH1 ARG 13 2HH2 ARG 13 -6.916 -1.437 7.374 515 2HH1 ARG 13 1HH2 ARG 13 -7.237 -2.519 6.268 516 1HH2 ARG 13 1HH1 ARG 13 -8.038 -4.676 6.970 517 2HH2 ARG 13 2HH1 ARG 13 -6.505 -4.891 6.943 518 H GLU 14 H GLU 14 -2.635 -4.676 8.228 519 HA GLU 14 HA GLU 14 -4.032 -6.898 7.725 520 1HB GLU 14 2HB GLU 14 -1.269 -6.467 6.737 521 2HB GLU 14 1HB GLU 14 -2.323 -7.839 6.313 522 1HG GLU 14 2HG GLU 14 -2.760 -4.947 5.607 523 2HG GLU 14 1HG GLU 14 -2.425 -6.336 4.542 524 H ARG 15 H ARG 15 -1.052 -6.767 9.707 525 HA ARG 15 HA ARG 15 -0.215 -9.284 10.327 526 1HB ARG 15 2HB ARG 15 0.309 -6.777 11.155 527 2HB ARG 15 1HB ARG 15 -0.617 -7.256 12.575 528 1HG ARG 15 2HG ARG 15 1.034 -9.013 13.086 529 2HG ARG 15 1HG ARG 15 1.750 -8.933 11.450 530 1HD ARG 15 2HD ARG 15 1.930 -6.700 13.538 531 2HD ARG 15 1HD ARG 15 3.237 -7.931 13.143 532 HE ARG 15 HE ARG 15 2.210 -5.924 11.073 533 1HH1 ARG 15 1HH2 ARG 15 5.225 -7.341 12.414 534 2HH1 ARG 15 2HH2 ARG 15 5.991 -6.594 11.009 535 1HH2 ARG 15 1HH1 ARG 15 3.338 -5.439 9.505 536 2HH2 ARG 15 2HH1 ARG 15 5.096 -5.699 9.575 537 H GLN 16 H GLN 16 -3.268 -7.842 11.435 538 HA GLN 16 HA GLN 16 -3.963 -9.818 13.404 539 1HB GLN 16 2HB GLN 16 -4.469 -7.572 14.009 540 2HB GLN 16 1HB GLN 16 -4.977 -7.138 12.363 541 1HG GLN 16 2HG GLN 16 -6.870 -6.861 13.592 542 2HG GLN 16 1HG GLN 16 -7.163 -8.291 12.566 543 1HE2 GLN 16 1HE2 GLN 16 -7.319 -10.506 15.446 544 2HE2 GLN 16 2HE2 GLN 16 -6.748 -10.518 13.795 545 H ARG 17 H ARG 17 -4.906 -9.090 10.120 546 HA ARG 17 HA ARG 17 -7.329 -10.488 9.732 547 1HB ARG 17 2HB ARG 17 -6.607 -8.682 8.248 548 2HB ARG 17 1HB ARG 17 -5.213 -9.667 7.721 549 1HG ARG 17 2HG ARG 17 -6.811 -11.292 6.579 550 2HG ARG 17 1HG ARG 17 -8.212 -10.301 7.114 551 1HD ARG 17 2HD ARG 17 -7.273 -8.341 5.765 552 2HD ARG 17 1HD ARG 17 -5.887 -9.391 5.317 553 HE ARG 17 HE ARG 17 -8.506 -10.582 4.521 554 1HH1 ARG 17 2HH1 ARG 17 -5.952 -8.348 3.258 555 2HH1 ARG 17 1HH1 ARG 17 -6.319 -8.803 1.634 556 1HH2 ARG 17 2HH2 ARG 17 -8.907 -10.834 2.113 557 2HH2 ARG 17 1HH2 ARG 17 -7.884 -9.906 1.112 No H/Q in entry = 557 Start of MODEL 2 1 H4* G 1 H4* G 1 9.824 -9.988 2.114 2 H3* G 1 H3* G 1 6.750 -9.650 1.897 3 1H2* G 1 1H2* G 1 6.639 -7.887 1.332 4 2HO* G 1 2HO* G 1 8.339 -6.349 2.821 5 H1* G 1 H1* G 1 9.618 -7.387 1.412 6 H8 G 1 H8 G 1 7.007 -5.878 -0.283 7 H1 G 1 H1 G 1 12.884 -4.214 -2.189 8 1H2 G 1 1H2 G 1 14.310 -5.542 -1.315 9 2H2 G 1 2H2 G 1 13.862 -7.029 -0.466 10 1H5* G 2 1H5* G 2 8.404 -9.763 7.534 11 2H5* G 2 2H5* G 2 7.045 -8.737 8.018 12 H4* G 2 H4* G 2 9.221 -7.927 8.813 13 H3* G 2 H3* G 2 7.969 -5.990 6.770 14 1H2* G 2 1H2* G 2 9.993 -4.461 7.394 15 2HO* G 2 2HO* G 2 9.458 -5.582 9.508 16 H1* G 2 H1* G 2 11.696 -6.257 7.144 17 H8 G 2 H8 G 2 9.080 -7.322 4.617 18 H1 G 2 H1 G 2 12.954 -2.583 2.580 19 1H2 G 2 1H2 G 2 14.236 -1.945 4.226 20 2H2 G 2 2H2 G 2 13.849 -2.399 5.879 21 1H5* C 3 1H5* C 3 8.549 -3.358 10.207 22 2H5* C 3 2H5* C 3 7.036 -2.482 10.599 23 H4* C 3 H4* C 3 8.760 -0.841 10.334 24 H3* C 3 H3* C 3 7.073 -1.058 7.801 25 1H2* C 3 1H2* C 3 8.283 0.752 6.853 26 2HO* C 3 2HO* C 3 8.434 2.007 8.468 27 H1* C 3 H1* C 3 10.672 -0.199 7.420 28 1H4 C 3 1H4 C 3 8.684 -2.406 1.760 29 2H4 C 3 2H4 C 3 8.114 -3.896 2.488 30 H5 C 3 H5 C 3 8.039 -4.191 4.846 31 H6 C 3 H6 C 3 8.588 -3.210 7.017 32 1H5* U 4 1H5* U 4 7.888 4.279 8.794 33 2H5* U 4 2H5* U 4 6.158 4.565 8.494 34 H4* U 4 H4* U 4 7.829 5.634 6.834 35 H3* U 4 H3* U 4 5.914 3.561 5.647 36 1H2* U 4 1H2* U 4 6.443 4.536 3.540 37 2HO* U 4 2HO* U 4 6.640 6.765 4.120 38 H1* U 4 H1* U 4 8.973 4.584 4.002 39 H3 U 4 H3 U 4 7.875 1.718 0.684 40 H5 U 4 H5 U 4 6.498 -0.352 4.168 41 H6 U 4 H6 U 4 7.258 1.599 5.458 42 1H5* G 5 1H5* G 5 6.062 9.096 4.727 43 2H5* G 5 2H5* G 5 4.409 9.421 4.432 44 H4* G 5 H4* G 5 6.287 9.738 2.477 45 H3* G 5 H3* G 5 3.499 9.814 2.624 46 1H2* G 5 1H2* G 5 3.192 7.470 2.328 47 2HO* G 5 2HO* G 5 2.979 9.246 0.264 48 H1* G 5 H1* G 5 4.753 7.594 -0.072 49 H8 G 5 H8 G 5 4.753 5.677 3.073 50 H1 G 5 H1 G 5 5.021 1.903 -2.146 51 1H2 G 5 1H2 G 5 5.233 2.946 -3.891 52 2H2 G 5 2H2 G 5 5.082 4.678 -4.052 53 1H5* G 6 1H5* G 6 6.167 10.893 -1.667 54 2H5* G 6 2H5* G 6 5.565 12.400 -2.428 55 H4* G 6 H4* G 6 5.598 10.888 -4.224 56 H3* G 6 H3* G 6 2.755 10.695 -3.063 57 1H2* G 6 1H2* G 6 2.154 9.428 -4.836 58 2HO* G 6 2HO* G 6 2.952 10.435 -6.460 59 H1* G 6 H1* G 6 4.496 8.018 -5.081 60 H8 G 6 H8 G 6 3.097 8.015 -1.672 61 H1 G 6 H1 G 6 1.938 2.695 -4.994 62 1H2 G 6 1H2 G 6 2.838 2.866 -7.144 63 2H2 G 6 2H2 G 6 3.503 4.373 -7.707 64 1H5* A 7 1H5* A 7 -0.481 11.583 -7.245 65 2H5* A 7 2H5* A 7 -0.402 10.676 -5.710 66 H4* A 7 H4* A 7 1.067 9.826 -8.299 67 H3* A 7 H3* A 7 -1.574 8.796 -7.081 68 1H2* A 7 1H2* A 7 -1.168 6.777 -8.399 69 2HO* A 7 2HO* A 7 -0.059 8.152 -10.179 70 H1* A 7 H1* A 7 1.451 6.692 -7.510 71 H8 A 7 H8 A 7 0.123 7.778 -4.460 72 1H6 A 7 1H6 A 7 -1.743 1.949 -3.254 73 2H6 A 7 2H6 A 7 -1.867 3.523 -2.578 74 H2 A 7 H2 A 7 -0.873 2.260 -7.620 75 1H5* C 8 1H5* C 8 -5.139 8.475 -9.913 76 2H5* C 8 2H5* C 8 -3.888 8.449 -8.638 77 H4* C 8 H4* C 8 -3.433 6.293 -10.724 78 H3* C 8 H3* C 8 -5.936 6.485 -8.978 79 1H2* C 8 1H2* C 8 -5.824 4.490 -8.417 80 2HO* C 8 2HO* C 8 -5.764 3.592 -10.614 81 H1* C 8 H1* C 8 -3.121 3.911 -8.851 82 1H4 C 8 1H4 C 8 -4.808 2.584 -2.741 83 2H4 C 8 2H4 C 8 -4.741 4.283 -2.344 84 H5 C 8 H5 C 8 -4.069 5.984 -3.953 85 H6 C 8 H6 C 8 -3.712 6.448 -6.306 86 1H5* U 9 1H5* U 9 -6.465 2.403 -12.820 87 2H5* U 9 2H5* U 9 -8.003 3.205 -13.272 88 H4* U 9 H4* U 9 -8.296 0.833 -12.120 89 H3* U 9 H3* U 9 -9.539 3.372 -11.080 90 1H2* U 9 1H2* U 9 -9.988 2.522 -9.215 91 2HO* U 9 2HO* U 9 -11.450 0.887 -9.366 92 H1* U 9 H1* U 9 -8.446 0.156 -9.109 93 H3 U 9 H3 U 9 -8.132 1.500 -4.746 94 H5 U 9 H5 U 9 -7.172 4.992 -6.967 95 H6 U 9 H6 U 9 -7.514 3.690 -8.950 96 1H5* C 10 1H5* C 10 -14.255 3.630 -10.670 97 2H5* C 10 2H5* C 10 -12.612 3.534 -9.986 98 H4* C 10 H4* C 10 -14.656 1.183 -9.758 99 H3* C 10 H3* C 10 -14.146 3.548 -7.841 100 1H2* C 10 1H2* C 10 -14.558 2.089 -5.957 101 2HO* C 10 2HO* C 10 -16.085 0.912 -6.156 102 H1* C 10 H1* C 10 -12.953 0.282 -6.739 103 1H4 C 10 1H4 C 10 -10.301 4.785 -3.291 104 2H4 C 10 2H4 C 10 -9.456 5.728 -4.489 105 H5 C 10 H5 C 10 -10.131 5.036 -6.891 106 H6 C 10 H6 C 10 -11.499 3.200 -8.220 107 1H5* G 11 1H5* G 11 -17.911 1.825 -7.147 108 2H5* G 11 2H5* G 11 -19.451 2.642 -6.740 109 H4* G 11 H4* G 11 -18.762 1.127 -4.909 110 H3* G 11 H3* G 11 -18.632 4.140 -4.350 111 1H2* G 11 1H2* G 11 -17.910 3.630 -2.036 112 2HO* G 11 2HO* G 11 -19.588 2.098 -1.904 113 H1* G 11 H1* G 11 -16.409 1.675 -2.494 114 H8 G 11 H8 G 11 -15.155 3.785 -5.429 115 H1 G 11 H1 G 11 -13.037 6.293 -0.021 116 1H2 G 11 1H2 G 11 -13.953 5.564 1.809 117 2H2 G 11 2H2 G 11 -15.045 4.200 1.785 118 1H5* U 12 1H5* U 12 -21.146 1.954 -0.945 119 2H5* U 12 2H5* U 12 -22.533 2.885 -0.328 120 H4* U 12 H4* U 12 -20.586 2.931 1.275 121 H3* U 12 H3* U 12 -21.524 5.525 -0.044 122 1H2* U 12 1H2* U 12 -19.979 6.762 0.832 123 2HO* U 12 2HO* U 12 -20.344 6.175 2.975 124 H1* U 12 H1* U 12 -17.904 4.887 1.192 125 H3 U 12 H3 U 12 -16.360 8.597 -1.051 126 H5 U 12 H5 U 12 -18.698 6.532 -3.977 127 H6 U 12 H6 U 12 -19.323 4.973 -2.123 128 1H5* A 13 1H5* A 13 -21.432 6.142 5.167 129 2H5* A 13 2H5* A 13 -22.792 7.287 5.258 130 H4* A 13 H4* A 13 -20.566 8.071 6.271 131 H3* A 13 H3* A 13 -21.692 9.680 4.004 132 1H2* A 13 1H2* A 13 -19.958 11.309 4.209 133 2HO* A 13 2HO* A 13 -19.257 11.902 5.885 134 H1* A 13 H1* A 13 -18.012 9.608 4.451 135 H8 A 13 H8 A 13 -20.495 8.259 1.952 136 1H6 A 13 1H6 A 13 -17.591 11.921 -2.248 137 2H6 A 13 2H6 A 13 -18.725 10.632 -2.160 138 H2 A 13 H2 A 13 -16.018 12.854 1.810 139 1H5* C 14 1H5* C 14 -21.148 12.737 7.014 140 2H5* C 14 2H5* C 14 -22.312 14.103 7.010 141 H4* C 14 H4* C 14 -20.086 14.998 6.246 142 H3* C 14 H3* C 14 -21.945 14.727 4.093 143 1H2* C 14 1H2* C 14 -20.205 16.291 2.912 144 2HO* C 14 2HO* C 14 -19.429 16.948 5.278 145 H1* C 14 H1* C 14 -18.469 14.524 3.316 146 1H4 C 14 1H4 C 14 -20.979 12.590 -2.179 147 2H4 C 14 2H4 C 14 -22.086 11.418 -1.524 148 H5 C 14 H5 C 14 -22.107 11.251 1.120 149 H6 C 14 H6 C 14 -21.235 12.241 3.177 150 1H5* U 15 1H5* U 15 -19.650 19.113 3.927 151 2H5* U 15 2H5* U 15 -20.843 20.432 3.789 152 H4* U 15 H4* U 15 -19.679 20.027 1.685 153 H3* U 15 H3* U 15 -22.595 19.096 1.607 154 1H2* U 15 1H2* U 15 -22.538 18.888 -0.603 155 2HO* U 15 2HO* U 15 -20.740 19.447 -1.893 156 H1* U 15 H1* U 15 -20.367 17.553 -0.654 157 H3 U 15 H3 U 15 -23.312 14.174 -1.318 158 H5 U 15 H5 U 15 -23.357 14.970 2.880 159 H6 U 15 H6 U 15 -21.975 16.873 2.394 160 1H5* U 16 1H5* U 16 -25.177 22.501 -1.495 161 2H5* U 16 2H5* U 16 -24.835 20.989 -2.382 162 H4* U 16 H4* U 16 -24.587 23.055 -3.768 163 H3* U 16 H3* U 16 -22.889 21.086 -4.321 164 1H2* U 16 1H2* U 16 -21.548 21.535 -2.364 165 2HO* U 16 2HO* U 16 -20.372 21.175 -4.353 166 H1* U 16 H1* U 16 -21.321 24.225 -3.641 167 H3 U 16 H3 U 16 -19.676 26.809 0.062 168 H5 U 16 H5 U 16 -19.592 22.735 1.266 169 H6 U 16 H6 U 16 -20.804 22.225 -0.774 170 1H5* C 17 1H5* C 17 -22.055 21.206 -7.094 171 2H5* C 17 2H5* C 17 -22.888 21.420 -8.644 172 H4* C 17 H4* C 17 -22.844 19.181 -8.209 173 H3* C 17 H3* C 17 -25.589 20.293 -7.958 174 1H2* C 17 1H2* C 17 -25.921 19.263 -5.822 175 2HO* C 17 2HO* C 17 -26.181 17.586 -7.954 176 H1* C 17 H1* C 17 -23.803 17.198 -6.652 177 1H4 C 17 1H4 C 17 -25.019 17.206 -0.084 178 2H4 C 17 2H4 C 17 -25.835 15.759 -0.685 179 H5 C 17 H5 C 17 -24.257 19.033 -1.793 180 H6 C 17 H6 C 17 -23.962 19.449 -4.031 181 1H5* G 18 1H5* G 18 -22.792 15.629 -11.028 182 2H5* G 18 2H5* G 18 -23.058 16.323 -9.402 183 H4* G 18 H4* G 18 -20.628 17.063 -11.303 184 H3* G 18 H3* G 18 -20.491 15.965 -8.789 185 1H2* G 18 1H2* G 18 -18.694 17.008 -8.544 186 2HO* G 18 2HO* G 18 -17.766 16.935 -10.607 187 H1* G 18 H1* G 18 -19.624 19.495 -9.471 188 H8 G 18 H8 G 18 -19.419 20.614 -7.387 189 H1 G 18 H1 G 18 -21.863 16.087 -3.565 190 1H2 G 18 1H2 G 18 -22.488 14.218 -6.333 191 2H2 G 18 2H2 G 18 -22.262 14.181 -4.602 192 1H5* G 19 1H5* G 19 -14.996 14.665 -10.029 193 2H5* G 19 2H5* G 19 -16.032 14.127 -8.674 194 H4* G 19 H4* G 19 -14.925 16.952 -9.257 195 H3* G 19 H3* G 19 -14.875 14.956 -6.996 196 1H2* G 19 1H2* G 19 -15.203 16.890 -5.224 197 2HO* G 19 2HO* G 19 -13.821 17.934 -7.054 198 H1* G 19 H1* G 19 -17.189 18.042 -6.529 199 H8 G 19 H8 G 19 -18.322 15.165 -7.772 200 H1 G 19 H1 G 19 -19.228 14.925 -1.438 201 1H2 G 19 1H2 G 19 -17.960 16.408 -0.392 202 2H2 G 19 2H2 G 19 -16.971 17.621 -1.217 203 1H5* U 20 1H5* U 20 -11.266 17.832 -6.099 204 2H5* U 20 2H5* U 20 -9.735 17.018 -5.660 205 H4* U 20 H4* U 20 -10.601 18.327 -3.741 206 H3* U 20 H3* U 20 -10.676 15.314 -3.508 207 1H2* U 20 1H2* U 20 -11.559 15.465 -1.213 208 2HO* U 20 2HO* U 20 -10.147 17.542 -1.326 209 H1* U 20 H1* U 20 -13.273 17.453 -1.657 210 H3 U 20 H3 U 20 -15.739 13.423 -1.077 211 H5 U 20 H5 U 20 -15.309 13.982 -5.189 212 H6 U 20 H6 U 20 -13.760 15.831 -4.725 213 1H5* A 21 1H5* A 21 -9.122 16.380 0.353 214 2H5* A 21 2H5* A 21 -7.839 15.286 0.909 215 H4* A 21 H4* A 21 -9.931 15.298 2.373 216 H3* A 21 H3* A 21 -9.153 12.742 0.938 217 1H2* A 21 1H2* A 21 -10.827 11.605 1.631 218 2HO* A 21 2HO* A 21 -11.365 11.519 3.778 219 H1* A 21 H1* A 21 -12.721 13.489 1.856 220 H8 A 21 H8 A 21 -11.229 13.590 -1.519 221 1H6 A 21 1H6 A 21 -15.274 8.947 -2.910 222 2H6 A 21 2H6 A 21 -14.308 10.152 -3.661 223 H2 A 21 H2 A 21 -15.069 9.604 1.625 224 1H5* C 22 1H5* C 22 -9.579 11.874 5.444 225 2H5* C 22 2H5* C 22 -8.337 10.788 6.089 226 H4* C 22 H4* C 22 -10.621 10.079 6.757 227 H3* C 22 H3* C 22 -9.330 8.247 4.791 228 1H2* C 22 1H2* C 22 -10.918 6.704 4.716 229 2HO* C 22 2HO* C 22 -12.830 6.685 6.100 230 H1* C 22 H1* C 22 -13.005 8.655 4.382 231 1H4 C 22 1H4 C 22 -11.143 7.568 -1.673 232 2H4 C 22 2H4 C 22 -10.278 9.091 -1.523 233 H5 C 22 H5 C 22 -10.075 10.160 0.446 234 H6 C 22 H6 C 22 -10.486 10.243 2.826 235 1H5* U 23 1H5* U 23 -10.179 5.468 7.053 236 2H5* U 23 2H5* U 23 -9.529 4.687 8.517 237 H4* U 23 H4* U 23 -10.220 2.985 6.949 238 H3* U 23 H3* U 23 -7.238 3.394 7.542 239 1H2* U 23 1H2* U 23 -6.449 3.118 5.655 240 2HO* U 23 2HO* U 23 -7.448 0.844 6.508 241 H1* U 23 H1* U 23 -9.033 1.676 4.857 242 H3 U 23 H3 U 23 -8.407 2.088 0.314 243 H5 U 23 H5 U 23 -5.923 5.158 1.961 244 H6 U 23 H6 U 23 -6.766 4.479 4.185 245 1H5* G 24 1H5* G 24 -9.842 -0.576 11.359 246 2H5* G 24 2H5* G 24 -10.274 -0.376 9.629 247 H4* G 24 H4* G 24 -12.176 0.300 11.085 248 H3* G 24 H3* G 24 -11.172 2.072 9.089 249 1H2* G 24 1H2* G 24 -10.602 3.514 10.356 250 2HO* G 24 2HO* G 24 -13.034 4.168 9.711 251 H1* G 24 H1* G 24 -12.263 3.201 12.953 252 H8 G 24 H8 G 24 -8.958 1.985 12.474 253 H1 G 24 H1 G 24 -8.283 8.025 14.385 254 1H2 G 24 1H2 G 24 -11.677 8.294 13.910 255 2H2 G 24 2H2 G 24 -10.245 9.089 14.542 256 1H5* G 25 1H5* G 25 -12.191 0.147 7.308 257 2H5* G 25 2H5* G 25 -11.214 1.224 6.278 258 H4* G 25 H4* G 25 -13.901 -0.210 5.590 259 H3* G 25 H3* G 25 -11.101 0.022 4.340 260 1H2* G 25 1H2* G 25 -11.662 -0.662 2.460 261 2HO* G 25 2HO* G 25 -12.852 -2.162 2.013 262 H1* G 25 H1* G 25 -14.312 0.547 2.612 263 H8 G 25 H8 G 25 -11.499 2.771 3.590 264 H1 G 25 H1 G 25 -12.485 2.444 -2.784 265 1H2 G 25 1H2 G 25 -13.835 0.656 -3.243 266 2H2 G 25 2H2 G 25 -14.540 -0.331 -1.940 267 1H5* A 26 1H5* A 26 -11.995 -3.850 3.347 268 2H5* A 26 2H5* A 26 -10.639 -4.989 3.169 269 H4* A 26 H4* A 26 -11.910 -4.760 1.051 270 H3* A 26 H3* A 26 -9.144 -3.444 1.070 271 1H2* A 26 1H2* A 26 -9.280 -2.964 -1.069 272 2HO* A 26 2HO* A 26 -9.846 -5.075 -1.623 273 H1* A 26 H1* A 26 -12.140 -2.751 -1.252 274 H8 A 26 H8 A 26 -10.367 -0.440 1.254 275 1H6 A 26 1H6 A 26 -8.404 2.997 -3.262 276 2H6 A 26 2H6 A 26 -8.597 2.670 -1.541 277 H2 A 26 H2 A 26 -10.546 -0.701 -5.148 278 1H5* G 27 1H5* G 27 -9.755 -6.958 -2.316 279 2H5* G 27 2H5* G 27 -8.283 -7.956 -2.216 280 H4* G 27 H4* G 27 -8.869 -7.282 -4.574 281 H3* G 27 H3* G 27 -6.232 -6.333 -3.441 282 1H2* G 27 1H2* G 27 -5.617 -5.125 -5.473 283 2HO* G 27 2HO* G 27 -6.918 -7.049 -6.401 284 H1* G 27 H1* G 27 -7.990 -4.064 -5.984 285 H8 G 27 H8 G 27 -8.135 -3.950 -2.410 286 H1 G 27 H1 G 27 -5.010 0.968 -5.080 287 1H2 G 27 1H2 G 27 -4.764 0.508 -7.295 288 2H2 G 27 2H2 G 27 -5.091 -1.139 -7.888 289 1H5* A 28 1H5* A 28 -4.218 -6.940 -4.003 290 2H5* A 28 2H5* A 28 -3.019 -8.238 -3.996 291 H4* A 28 H4* A 28 -2.391 -7.942 -1.840 292 H3* A 28 H3* A 28 -4.983 -7.405 -0.946 293 1H2* A 28 1H2* A 28 -5.152 -5.093 -1.746 294 2HO* A 28 2HO* A 28 -5.546 -4.690 0.261 295 H1* A 28 H1* A 28 -2.290 -4.614 -0.824 296 H8 A 28 H8 A 28 -3.983 -4.737 -4.186 297 1H6 A 28 1H6 A 28 -2.054 0.997 -5.280 298 2H6 A 28 2H6 A 28 -2.652 -0.502 -5.916 299 H2 A 28 H2 A 28 -1.342 0.089 -0.794 300 1H5* A 29 1H5* A 29 -1.102 -5.324 0.700 301 2H5* A 29 2H5* A 29 -0.230 -5.864 -0.779 302 H4* A 29 H4* A 29 1.265 -4.641 0.495 303 H3* A 29 H3* A 29 1.808 -7.688 0.518 304 1H2* A 29 1H2* A 29 3.203 -7.671 2.195 305 2HO* A 29 2HO* A 29 4.605 -6.102 0.899 306 H1* A 29 H1* A 29 2.607 -5.277 3.606 307 H8 A 29 H8 A 29 -0.216 -7.366 3.231 308 1H6 A 29 1H6 A 29 -0.211 -9.783 7.306 309 2H6 A 29 2H6 A 29 1.009 -10.323 8.423 310 H2 A 29 H2 A 29 4.753 -7.777 7.154 311 1H5* A 30 1H5* A 30 2.128 -7.898 -2.714 312 2H5* A 30 2H5* A 30 3.389 -8.355 -3.919 313 H4* A 30 H4* A 30 1.459 -7.429 -5.117 314 H3* A 30 H3* A 30 3.936 -5.779 -5.099 315 1H2* A 30 1H2* A 30 2.980 -3.861 -5.204 316 2HO* A 30 2HO* A 30 2.732 -3.605 -7.247 317 H1* A 30 H1* A 30 0.064 -4.748 -5.323 318 H8 A 30 H8 A 30 1.087 -4.364 -1.906 319 1H6 A 30 1H6 A 30 1.347 0.337 -1.084 320 2H6 A 30 2H6 A 30 1.464 1.739 -2.231 321 H2 A 30 H2 A 30 0.986 0.299 -6.306 322 1H5* C 31 1H5* C 31 6.557 -4.544 -8.574 323 2H5* C 31 2H5* C 31 5.931 -4.421 -6.909 324 H4* C 31 H4* C 31 4.803 -2.807 -9.347 325 H3* C 31 H3* C 31 7.137 -2.214 -7.435 326 1H2* C 31 1H2* C 31 6.571 0.049 -7.086 327 2HO* C 31 2HO* C 31 6.236 0.443 -9.432 328 H1* C 31 H1* C 31 3.924 -0.158 -7.108 329 1H4 C 31 1H4 C 31 4.827 -0.545 -0.524 330 2H4 C 31 2H4 C 31 4.715 -2.272 -0.897 331 H5 C 31 H5 C 31 5.066 -3.255 -2.889 332 H6 C 31 H6 C 31 4.982 -3.109 -5.229 333 1H5* A 32 1H5* A 32 11.107 -0.216 -8.756 334 2H5* A 32 2H5* A 32 9.865 -0.592 -7.532 335 H4* A 32 H4* A 32 10.246 2.225 -8.923 336 H3* A 32 H3* A 32 11.110 0.998 -6.314 337 1H2* A 32 1H2* A 32 11.091 2.983 -5.176 338 2HO* A 32 2HO* A 32 10.686 4.985 -6.061 339 H1* A 32 H1* A 32 8.615 3.689 -6.094 340 H8 A 32 H8 A 32 8.155 0.014 -6.016 341 1H6 A 32 1H6 A 32 7.019 0.045 -0.173 342 2H6 A 32 2H6 A 32 7.444 -0.701 -1.687 343 H2 A 32 H2 A 32 8.787 4.299 -1.175 344 1H5* G 33 1H5* G 33 13.595 3.998 -5.975 345 2H5* G 33 2H5* G 33 15.246 3.510 -5.527 346 H4* G 33 H4* G 33 14.154 4.978 -3.872 347 H3* G 33 H3* G 33 14.681 2.195 -2.749 348 1H2* G 33 1H2* G 33 14.087 3.143 -0.535 349 2HO* G 33 2HO* G 33 15.096 5.172 -1.590 350 H1* G 33 H1* G 33 11.984 4.487 -1.368 351 H8 G 33 H8 G 33 11.464 1.644 -3.524 352 H1 G 33 H1 G 33 10.215 -0.007 2.605 353 1H2 G 33 1H2 G 33 10.981 1.549 4.011 354 2H2 G 33 2H2 G 33 11.747 3.034 3.455 355 1H5* C 34 1H5* C 34 17.401 4.654 0.774 356 2H5* C 34 2H5* C 34 18.916 3.869 0.220 357 H4* C 34 H4* C 34 18.409 3.400 2.660 358 H3* C 34 H3* C 34 18.316 1.020 0.712 359 1H2* C 34 1H2* C 34 17.922 -0.471 2.510 360 2HO* C 34 2HO* C 34 19.382 1.052 3.686 361 H1* C 34 H1* C 34 16.048 1.200 3.786 362 1H4 C 34 1H4 C 34 12.453 -2.688 -0.092 363 2H4 C 34 2H4 C 34 12.419 -1.346 -1.203 364 H5 C 34 H5 C 34 13.525 0.642 -0.891 365 H6 C 34 H6 C 34 15.060 1.957 0.456 366 1H5* C 35 1H5* C 35 19.840 -1.606 1.497 367 2H5* C 35 2H5* C 35 21.371 -2.069 0.716 368 H4* C 35 H4* C 35 19.714 -3.533 -0.022 369 H3* C 35 H3* C 35 20.470 -1.567 -2.243 370 1H2* C 35 1H2* C 35 18.923 -2.363 -3.667 371 2HO* C 35 2HO* C 35 19.958 -4.522 -2.934 372 H1* C 35 H1* C 35 17.503 -3.863 -1.545 373 1H4 C 35 1H4 C 35 12.089 -1.710 -3.795 374 2H4 C 35 2H4 C 35 12.886 -0.746 -5.056 375 H5 C 35 H5 C 35 15.188 0.173 -4.394 376 H6 C 35 H6 C 35 17.323 -0.573 -3.305 377 1H THR 1 1H THR 1 1.038 9.289 0.907 378 2H THR 1 2H THR 1 1.338 10.879 1.047 379 HA THR 1 HA THR 1 -0.898 11.580 1.029 380 HB THR 1 HB THR 1 -1.719 11.027 -0.976 381 HG1 THR 1 1HG THR 1 -2.066 8.966 -1.758 382 1HG2 THR 1 2HG2 THR 1 0.677 10.816 -1.620 383 2HG2 THR 1 1HG2 THR 1 0.600 9.013 -1.386 384 3HG2 THR 1 3HG2 THR 1 -0.401 9.829 -2.626 385 H ARG 2 H ARG 2 -3.393 9.868 0.704 386 HA ARG 2 HA ARG 2 -4.244 9.186 3.327 387 1HB ARG 2 2HB ARG 2 -5.638 9.650 1.212 388 2HB ARG 2 1HB ARG 2 -5.157 8.046 0.594 389 1HG ARG 2 2HG ARG 2 -6.362 7.012 2.705 390 2HG ARG 2 1HG ARG 2 -6.780 8.701 3.100 391 1HD ARG 2 2HD ARG 2 -8.742 7.942 2.157 392 2HD ARG 2 1HD ARG 2 -7.991 9.031 0.979 393 HE ARG 2 HE ARG 2 -7.826 7.286 -0.498 394 1HH1 ARG 2 1HH2 ARG 2 -8.984 5.637 2.384 395 2HH1 ARG 2 2HH2 ARG 2 -9.956 4.584 1.412 396 1HH2 ARG 2 1HH1 ARG 2 -8.559 5.428 -1.408 397 2HH2 ARG 2 2HH1 ARG 2 -10.015 4.953 -0.817 398 H GLN 3 H GLN 3 -2.648 7.519 0.622 399 HA GLN 3 HA GLN 3 -2.611 4.869 1.460 400 1HB GLN 3 2HB GLN 3 -2.269 5.402 -0.979 401 2HB GLN 3 1HB GLN 3 -0.807 6.374 -0.592 402 1HG GLN 3 2HG GLN 3 -0.304 4.335 -1.670 403 2HG GLN 3 1HG GLN 3 0.528 4.518 -0.110 404 1HE2 GLN 3 1HE2 GLN 3 -0.670 1.482 1.163 405 2HE2 GLN 3 2HE2 GLN 3 0.686 2.559 0.903 406 H ALA 4 H ALA 4 -0.526 7.695 2.386 407 HA ALA 4 HA ALA 4 1.773 6.324 3.131 408 1HB ALA 4 1HB ALA 4 1.752 8.851 3.173 409 2HB ALA 4 3HB ALA 4 0.952 8.780 4.783 410 3HB ALA 4 2HB ALA 4 2.529 8.035 4.513 411 H ARG 5 H ARG 5 -1.179 7.437 4.981 412 HA ARG 5 HA ARG 5 -0.880 6.277 7.530 413 1HB ARG 5 2HB ARG 5 -3.466 7.132 6.145 414 2HB ARG 5 1HB ARG 5 -3.283 6.772 7.883 415 1HG ARG 5 2HG ARG 5 -1.535 8.702 8.005 416 2HG ARG 5 1HG ARG 5 -2.001 9.114 6.334 417 1HD ARG 5 2HD ARG 5 -3.714 9.183 8.886 418 2HD ARG 5 1HD ARG 5 -3.168 10.611 7.909 419 HE ARG 5 HE ARG 5 -5.330 8.624 7.152 420 1HH1 ARG 5 2HH2 ARG 5 -4.077 11.766 6.048 421 2HH1 ARG 5 1HH2 ARG 5 -5.355 11.671 4.897 422 1HH2 ARG 5 1HH1 ARG 5 -6.311 8.591 5.506 423 2HH2 ARG 5 2HH1 ARG 5 -6.709 10.112 4.770 424 H ARG 6 H ARG 6 -2.393 5.037 4.625 425 HA ARG 6 HA ARG 6 -3.668 2.593 5.494 426 1HB ARG 6 2HB ARG 6 -4.277 3.885 3.484 427 2HB ARG 6 1HB ARG 6 -2.734 3.330 2.768 428 1HG ARG 6 2HG ARG 6 -3.785 0.854 3.206 429 2HG ARG 6 1HG ARG 6 -5.325 1.702 3.515 430 1HD ARG 6 2HD ARG 6 -4.849 2.838 1.073 431 2HD ARG 6 1HD ARG 6 -3.396 1.879 1.200 432 HE ARG 6 HE ARG 6 -5.205 0.915 -0.405 433 1HH1 ARG 6 1HH1 ARG 6 -6.366 -0.179 2.746 434 2HH1 ARG 6 2HH1 ARG 6 -6.607 -1.715 2.039 435 1HH2 ARG 6 1HH2 ARG 6 -5.668 -1.052 -1.135 436 2HH2 ARG 6 2HH2 ARG 6 -6.159 -2.206 -0.035 437 H ASN 7 H ASN 7 -0.463 3.262 3.884 438 HA ASN 7 HA ASN 7 0.573 0.757 4.349 439 1HB ASN 7 2HB ASN 7 1.727 3.378 3.567 440 2HB ASN 7 1HB ASN 7 2.884 2.438 4.550 441 1HD2 ASN 7 1HD2 ASN 7 2.644 1.560 0.759 442 2HD2 ASN 7 2HD2 ASN 7 3.022 2.935 1.690 443 H ARG 8 H ARG 8 0.171 3.242 6.951 444 HA ARG 8 HA ARG 8 1.864 1.991 8.799 445 1HB ARG 8 2HB ARG 8 0.460 4.312 9.082 446 2HB ARG 8 1HB ARG 8 -0.782 3.302 9.788 447 1HG ARG 8 2HG ARG 8 0.372 3.893 11.737 448 2HG ARG 8 1HG ARG 8 1.194 2.367 11.385 449 1HD ARG 8 2HD ARG 8 2.212 5.257 11.208 450 2HD ARG 8 1HD ARG 8 2.988 3.814 11.960 451 HE ARG 8 HE ARG 8 3.706 3.115 9.641 452 1HH1 ARG 8 2HH2 ARG 8 2.387 6.372 9.430 453 2HH1 ARG 8 1HH2 ARG 8 2.733 6.342 7.712 454 1HH2 ARG 8 1HH1 ARG 8 4.081 3.176 7.776 455 2HH2 ARG 8 2HH1 ARG 8 3.939 4.571 6.878 456 H ARG 9 H ARG 9 -1.725 1.787 8.846 457 HA ARG 9 HA ARG 9 -1.773 -0.631 10.264 458 1HB ARG 9 2HB ARG 9 -4.019 1.005 9.039 459 2HB ARG 9 1HB ARG 9 -4.334 -0.693 9.418 460 1HG ARG 9 2HG ARG 9 -5.063 0.196 11.371 461 2HG ARG 9 1HG ARG 9 -3.417 -0.316 11.818 462 1HD ARG 9 2HD ARG 9 -3.752 1.797 12.849 463 2HD ARG 9 1HD ARG 9 -2.669 2.176 11.436 464 HE ARG 9 HE ARG 9 -5.335 2.311 10.461 465 1HH1 ARG 9 2HH2 ARG 9 -4.340 3.894 13.492 466 2HH1 ARG 9 1HH2 ARG 9 -5.544 5.084 13.126 467 1HH2 ARG 9 2HH1 ARG 9 -6.314 3.698 10.163 468 2HH2 ARG 9 1HH1 ARG 9 -6.940 4.455 11.455 469 H ARG 10 H ARG 10 -2.162 -0.255 6.650 470 HA ARG 10 HA ARG 10 -2.724 -2.956 6.106 471 1HB ARG 10 2HB ARG 10 -3.317 -2.364 4.146 472 2HB ARG 10 1HB ARG 10 -3.208 -0.741 4.731 473 1HG ARG 10 2HG ARG 10 -2.284 -0.541 2.605 474 2HG ARG 10 1HG ARG 10 -0.800 -0.633 3.577 475 1HD ARG 10 2HD ARG 10 -0.879 -1.914 1.282 476 2HD ARG 10 1HD ARG 10 -0.219 -2.824 2.639 477 HE ARG 10 HE ARG 10 -2.968 -3.154 1.434 478 1HH1 ARG 10 1HH1 ARG 10 -0.586 -4.837 3.307 479 2HH1 ARG 10 2HH1 ARG 10 -1.813 -5.749 4.186 480 1HH2 ARG 10 1HH2 ARG 10 -4.223 -4.968 2.259 481 2HH2 ARG 10 2HH2 ARG 10 -3.640 -5.598 3.820 482 H ARG 11 H ARG 11 -0.697 -2.875 7.853 483 HA ARG 11 HA ARG 11 1.389 -4.595 7.040 484 1HB ARG 11 2HB ARG 11 2.290 -1.818 8.056 485 2HB ARG 11 1HB ARG 11 3.287 -3.320 8.167 486 1HG ARG 11 2HG ARG 11 2.821 -3.445 5.555 487 2HG ARG 11 1HG ARG 11 2.400 -1.739 5.746 488 1HD ARG 11 2HD ARG 11 4.937 -1.489 6.725 489 2HD ARG 11 1HD ARG 11 5.129 -3.185 6.218 490 HE ARG 11 HE ARG 11 4.423 -0.830 4.496 491 1HH1 ARG 11 2HH2 ARG 11 4.883 -4.331 4.604 492 2HH1 ARG 11 1HH2 ARG 11 4.928 -4.601 2.952 493 1HH2 ARG 11 2HH1 ARG 11 4.620 -1.191 2.149 494 2HH2 ARG 11 1HH1 ARG 11 4.920 -2.815 1.583 495 H TRP 12 H TRP 12 1.027 -2.251 9.818 496 HA TRP 12 HA TRP 12 1.279 -4.293 11.727 497 1HB TRP 12 2HB TRP 12 0.665 -1.313 12.018 498 2HB TRP 12 1HB TRP 12 1.114 -2.397 13.373 499 HD1 TRP 12 HD1 TRP 12 2.835 -0.819 10.120 500 HE1 TRP 12 HE1 TRP 12 5.349 -0.800 10.531 501 HE3 TRP 12 HE3 TRP 12 2.915 -3.279 14.609 502 HZ2 TRP 12 HZ2 TRP 12 7.160 -1.589 12.572 503 HZ3 TRP 12 HZ3 TRP 12 5.098 -3.588 15.745 504 HH2 TRP 12 HH2 TRP 12 7.171 -2.754 14.744 505 H ARG 13 H ARG 13 -1.685 -3.367 10.293 506 HA ARG 13 HA ARG 13 -3.288 -4.547 12.426 507 1HB ARG 13 2HB ARG 13 -3.906 -2.371 11.432 508 2HB ARG 13 1HB ARG 13 -4.055 -3.098 9.818 509 1HG ARG 13 2HG ARG 13 -5.786 -4.281 12.014 510 2HG ARG 13 1HG ARG 13 -6.122 -2.581 11.608 511 1HD ARG 13 2HD ARG 13 -6.134 -4.891 9.530 512 2HD ARG 13 1HD ARG 13 -7.580 -4.312 10.460 513 HE ARG 13 HE ARG 13 -6.720 -1.940 9.232 514 1HH1 ARG 13 2HH1 ARG 13 -8.181 -4.988 8.092 515 2HH1 ARG 13 1HH1 ARG 13 -9.070 -4.017 7.044 516 1HH2 ARG 13 1HH2 ARG 13 -7.585 -1.081 8.038 517 2HH2 ARG 13 2HH2 ARG 13 -8.504 -1.662 6.748 518 H GLU 14 H GLU 14 -1.705 -5.403 9.472 519 HA GLU 14 HA GLU 14 -3.308 -7.351 8.283 520 1HB GLU 14 2HB GLU 14 -0.321 -6.974 8.024 521 2HB GLU 14 1HB GLU 14 -1.456 -7.853 6.948 522 1HG GLU 14 2HG GLU 14 -1.651 -4.817 7.546 523 2HG GLU 14 1HG GLU 14 -0.926 -5.578 6.057 524 H ARG 15 H ARG 15 -1.084 -7.396 10.916 525 HA ARG 15 HA ARG 15 -0.566 -10.156 11.223 526 1HB ARG 15 2HB ARG 15 -0.173 -7.572 12.780 527 2HB ARG 15 1HB ARG 15 -0.309 -9.021 13.801 528 1HG ARG 15 2HG ARG 15 2.032 -8.711 13.447 529 2HG ARG 15 1HG ARG 15 1.529 -10.120 12.472 530 1HD ARG 15 2HD ARG 15 3.105 -8.901 11.162 531 2HD ARG 15 1HD ARG 15 1.498 -8.624 10.368 532 HE ARG 15 HE ARG 15 2.028 -6.629 12.393 533 1HH1 ARG 15 2HH2 ARG 15 3.044 -7.236 9.046 534 2HH1 ARG 15 1HH2 ARG 15 4.308 -6.100 9.144 535 1HH2 ARG 15 2HH1 ARG 15 3.702 -5.192 12.510 536 2HH2 ARG 15 1HH1 ARG 15 4.724 -5.059 11.148 537 H GLN 16 H GLN 16 -3.508 -8.543 11.542 538 HA GLN 16 HA GLN 16 -4.788 -10.569 13.243 539 1HB GLN 16 2HB GLN 16 -5.797 -7.704 12.669 540 2HB GLN 16 1HB GLN 16 -6.711 -8.964 13.540 541 1HG GLN 16 2HG GLN 16 -5.867 -7.385 15.152 542 2HG GLN 16 1HG GLN 16 -4.982 -8.930 15.393 543 1HE2 GLN 16 2HE2 GLN 16 -1.935 -7.144 15.136 544 2HE2 GLN 16 1HE2 GLN 16 -2.873 -8.418 15.910 545 H ARG 17 H ARG 17 -5.679 -8.342 10.579 546 HA ARG 17 HA ARG 17 -7.680 -9.647 9.230 547 1HB ARG 17 2HB ARG 17 -6.921 -7.419 8.623 548 2HB ARG 17 1HB ARG 17 -5.321 -8.067 8.164 549 1HG ARG 17 2HG ARG 17 -6.468 -9.333 6.250 550 2HG ARG 17 1HG ARG 17 -7.999 -8.481 6.641 551 1HD ARG 17 2HD ARG 17 -7.018 -6.340 6.065 552 2HD ARG 17 1HD ARG 17 -5.342 -7.004 6.164 553 HE ARG 17 HE ARG 17 -7.279 -7.525 3.866 554 1HH1 ARG 17 1HH2 ARG 17 -3.893 -7.731 4.761 555 2HH1 ARG 17 2HH2 ARG 17 -3.466 -8.349 3.366 556 1HH2 ARG 17 2HH1 ARG 17 -6.385 -7.587 1.858 557 2HH2 ARG 17 1HH1 ARG 17 -4.764 -7.851 1.683 No H/Q in entry = 557 Start of MODEL 3 1 H4* G 1 H4* G 1 6.793 -10.874 2.153 2 H3* G 1 H3* G 1 5.740 -8.280 3.483 3 1H2* G 1 1H2* G 1 7.540 -7.140 2.862 4 2HO* G 1 2HO* G 1 8.878 -9.517 3.391 5 H1* G 1 H1* G 1 8.463 -9.068 0.838 6 H8 G 1 H8 G 1 5.681 -6.626 0.415 7 H1 G 1 H1 G 1 11.346 -4.936 -2.183 8 1H2 G 1 1H2 G 1 12.896 -6.336 -1.434 9 2H2 G 1 2H2 G 1 12.447 -7.801 -0.559 10 1H5* G 2 1H5* G 2 8.866 -9.127 7.142 11 2H5* G 2 2H5* G 2 7.936 -8.568 8.547 12 H4* G 2 H4* G 2 9.553 -6.981 8.476 13 H3* G 2 H3* G 2 7.644 -5.743 6.452 14 1H2* G 2 1H2* G 2 8.986 -3.997 6.312 15 2HO* G 2 2HO* G 2 9.356 -3.444 8.408 16 H1* G 2 H1* G 2 11.395 -5.328 6.700 17 H8 G 2 H8 G 2 8.903 -6.264 4.017 18 H1 G 2 H1 G 2 13.321 -2.141 1.893 19 1H2 G 2 1H2 G 2 14.649 -1.505 3.492 20 2H2 G 2 2H2 G 2 14.426 -2.015 5.141 21 1H5* C 3 1H5* C 3 9.143 -2.366 9.878 22 2H5* C 3 2H5* C 3 7.596 -1.491 10.132 23 H4* C 3 H4* C 3 9.568 -0.016 9.544 24 H3* C 3 H3* C 3 7.273 -0.106 7.467 25 1H2* C 3 1H2* C 3 8.344 1.884 6.469 26 2HO* C 3 2HO* C 3 9.014 2.781 8.424 27 H1* C 3 H1* C 3 10.631 0.732 6.328 28 1H4 C 3 1H4 C 3 8.780 -1.869 0.856 29 2H4 C 3 2H4 C 3 7.764 -3.166 1.402 30 H5 C 3 H5 C 3 7.783 -3.419 4.072 31 H6 C 3 H6 C 3 8.431 -2.173 6.239 32 1H5* U 4 1H5* U 4 9.092 4.638 8.945 33 2H5* U 4 2H5* U 4 7.745 5.701 9.403 34 H4* U 4 H4* U 4 8.554 6.281 7.222 35 H3* U 4 H3* U 4 5.799 4.966 7.142 36 1H2* U 4 1H2* U 4 5.680 5.203 4.891 37 2HO* U 4 2HO* U 4 6.177 7.523 4.865 38 H1* U 4 H1* U 4 8.427 5.435 4.407 39 H3 U 4 H3 U 4 7.877 2.370 1.234 40 H5 U 4 H5 U 4 6.110 0.497 4.542 41 H6 U 4 H6 U 4 6.673 2.509 5.846 42 1H5* G 5 1H5* G 5 3.642 10.047 4.975 43 2H5* G 5 2H5* G 5 3.396 8.339 4.521 44 H4* G 5 H4* G 5 5.426 10.307 3.165 45 H3* G 5 H3* G 5 2.589 10.240 2.650 46 1H2* G 5 1H2* G 5 2.674 7.896 2.485 47 2HO* G 5 2HO* G 5 2.438 9.603 0.361 48 H1* G 5 H1* G 5 4.781 8.041 0.401 49 H8 G 5 H8 G 5 4.107 6.374 3.715 50 H1 G 5 H1 G 5 4.965 1.996 -0.885 51 1H2 G 5 1H2 G 5 5.268 2.790 -2.740 52 2H2 G 5 2H2 G 5 5.498 4.525 -3.042 53 1H5* G 6 1H5* G 6 5.713 11.261 -1.603 54 2H5* G 6 2H5* G 6 4.831 12.557 -2.494 55 H4* G 6 H4* G 6 5.284 10.804 -4.089 56 H3* G 6 H3* G 6 2.401 10.375 -3.056 57 1H2* G 6 1H2* G 6 2.105 8.956 -4.763 58 2HO* G 6 2HO* G 6 3.164 10.120 -6.256 59 H1* G 6 H1* G 6 4.687 7.787 -4.480 60 H8 G 6 H8 G 6 2.949 8.015 -1.251 61 H1 G 6 H1 G 6 2.445 2.372 -4.301 62 1H2 G 6 1H2 G 6 3.844 2.686 -6.461 63 2H2 G 6 2H2 G 6 3.923 4.390 -6.909 64 1H5* A 7 1H5* A 7 -1.257 10.119 -6.105 65 2H5* A 7 2H5* A 7 -0.093 9.387 -4.957 66 H4* A 7 H4* A 7 0.780 9.379 -7.892 67 H3* A 7 H3* A 7 -1.427 7.610 -6.731 68 1H2* A 7 1H2* A 7 -0.808 5.858 -8.289 69 2HO* A 7 2HO* A 7 0.694 7.834 -9.554 70 H1* A 7 H1* A 7 1.827 6.121 -7.521 71 H8 A 7 H8 A 7 0.483 6.946 -4.354 72 1H6 A 7 1H6 A 7 -1.094 2.952 -2.534 73 2H6 A 7 2H6 A 7 -1.759 1.462 -3.282 74 H2 A 7 H2 A 7 -0.888 1.495 -7.554 75 1H5* C 8 1H5* C 8 -1.580 7.241 -10.615 76 2H5* C 8 2H5* C 8 -2.803 7.461 -11.889 77 H4* C 8 H4* C 8 -2.294 5.026 -11.552 78 H3* C 8 H3* C 8 -5.045 6.070 -10.654 79 1H2* C 8 1H2* C 8 -5.665 4.128 -9.888 80 2HO* C 8 2HO* C 8 -5.727 2.874 -11.415 81 H1* C 8 H1* C 8 -3.125 2.965 -9.654 82 1H4 C 8 1H4 C 8 -5.387 1.765 -3.789 83 2H4 C 8 2H4 C 8 -4.642 3.232 -3.293 84 H5 C 8 H5 C 8 -3.670 4.833 -4.776 85 H6 C 8 H6 C 8 -3.166 5.385 -7.087 86 1H5* U 9 1H5* U 9 -8.286 4.953 -13.688 87 2H5* U 9 2H5* U 9 -7.198 5.455 -12.374 88 H4* U 9 H4* U 9 -8.903 2.807 -12.453 89 H3* U 9 H3* U 9 -8.945 5.325 -10.747 90 1H2* U 9 1H2* U 9 -9.989 4.077 -9.223 91 2HO* U 9 2HO* U 9 -11.301 2.447 -9.709 92 H1* U 9 H1* U 9 -8.775 1.586 -9.865 93 H3 U 9 H3 U 9 -8.572 1.880 -5.260 94 H5 U 9 H5 U 9 -6.644 5.411 -6.714 95 H6 U 9 H6 U 9 -7.098 4.710 -8.859 96 1H5* C 10 1H5* C 10 -14.196 5.143 -9.683 97 2H5* C 10 2H5* C 10 -12.522 5.280 -9.074 98 H4* C 10 H4* C 10 -13.755 2.479 -9.696 99 H3* C 10 H3* C 10 -14.054 4.267 -7.245 100 1H2* C 10 1H2* C 10 -13.984 2.448 -5.736 101 2HO* C 10 2HO* C 10 -14.991 0.929 -7.609 102 H1* C 10 H1* C 10 -11.900 1.343 -6.835 103 1H4 C 10 1H4 C 10 -10.277 5.225 -2.234 104 2H4 C 10 2H4 C 10 -9.458 6.479 -3.184 105 H5 C 10 H5 C 10 -9.958 6.272 -5.853 106 H6 C 10 H6 C 10 -10.982 4.602 -7.560 107 1H5* G 11 1H5* G 11 -19.261 3.692 -6.601 108 2H5* G 11 2H5* G 11 -17.532 4.121 -6.474 109 H4* G 11 H4* G 11 -18.687 1.480 -5.300 110 H3* G 11 H3* G 11 -18.373 4.303 -4.201 111 1H2* G 11 1H2* G 11 -17.848 3.372 -1.938 112 2HO* G 11 2HO* G 11 -19.431 1.719 -2.847 113 H1* G 11 H1* G 11 -16.195 1.593 -2.837 114 H8 G 11 H8 G 11 -15.015 4.089 -5.375 115 H1 G 11 H1 G 11 -13.469 6.035 0.536 116 1H2 G 11 1H2 G 11 -14.404 4.906 2.047 117 2H2 G 11 2H2 G 11 -15.535 3.602 1.792 118 1H5* U 12 1H5* U 12 -21.419 3.082 -1.259 119 2H5* U 12 2H5* U 12 -22.460 4.482 -0.880 120 H4* U 12 H4* U 12 -20.929 3.669 0.989 121 H3* U 12 H3* U 12 -20.584 6.559 0.065 122 1H2* U 12 1H2* U 12 -19.074 6.932 1.900 123 2HO* U 12 2HO* U 12 -20.487 5.177 2.970 124 H1* U 12 H1* U 12 -17.621 4.720 1.382 125 H3 U 12 H3 U 12 -15.364 8.402 -0.493 126 H5 U 12 H5 U 12 -17.361 6.458 -3.675 127 H6 U 12 H6 U 12 -18.569 5.158 -1.915 128 1H5* A 13 1H5* A 13 -20.939 7.367 4.212 129 2H5* A 13 2H5* A 13 -22.278 8.495 4.576 130 H4* A 13 H4* A 13 -20.143 9.288 5.557 131 H3* A 13 H3* A 13 -21.081 10.831 3.194 132 1H2* A 13 1H2* A 13 -19.132 12.367 3.301 133 2HO* A 13 2HO* A 13 -18.766 13.143 5.047 134 H1* A 13 H1* A 13 -17.410 10.656 4.032 135 H8 A 13 H8 A 13 -18.976 8.791 1.316 136 1H6 A 13 1H6 A 13 -15.688 12.178 -2.754 137 2H6 A 13 2H6 A 13 -16.534 10.679 -2.471 138 H2 A 13 H2 A 13 -15.522 14.217 1.345 139 1H5* C 14 1H5* C 14 -20.938 14.212 6.558 140 2H5* C 14 2H5* C 14 -22.047 15.604 6.283 141 H4* C 14 H4* C 14 -19.690 16.284 5.657 142 H3* C 14 H3* C 14 -21.399 15.853 3.347 143 1H2* C 14 1H2* C 14 -19.398 17.127 2.150 144 2HO* C 14 2HO* C 14 -18.814 18.060 4.510 145 H1* C 14 H1* C 14 -17.809 15.459 3.157 146 1H4 C 14 1H4 C 14 -18.770 13.328 -2.438 147 2H4 C 14 2H4 C 14 -20.354 12.603 -2.288 148 H5 C 14 H5 C 14 -21.039 12.302 0.315 149 H6 C 14 H6 C 14 -20.568 13.383 2.591 150 1H5* U 15 1H5* U 15 -18.827 20.387 3.003 151 2H5* U 15 2H5* U 15 -20.071 21.624 2.642 152 H4* U 15 H4* U 15 -18.626 20.893 0.627 153 H3* U 15 H3* U 15 -21.593 20.099 0.510 154 1H2* U 15 1H2* U 15 -21.613 19.536 -1.494 155 2HO* U 15 2HO* U 15 -20.570 21.260 -2.292 156 H1* U 15 H1* U 15 -19.048 18.364 -1.309 157 H3 U 15 H3 U 15 -22.012 15.103 -2.383 158 H5 U 15 H5 U 15 -22.558 16.043 1.822 159 H6 U 15 H6 U 15 -21.088 17.768 1.491 160 1H5* U 16 1H5* U 16 -23.442 23.296 -3.268 161 2H5* U 16 2H5* U 16 -22.986 21.637 -3.776 162 H4* U 16 H4* U 16 -22.482 23.389 -5.248 163 H3* U 16 H3* U 16 -20.726 21.317 -5.312 164 1H2* U 16 1H2* U 16 -19.092 22.043 -3.857 165 2HO* U 16 2HO* U 16 -19.030 22.687 -6.481 166 H1* U 16 H1* U 16 -19.353 24.674 -5.209 167 H3 U 16 H3 U 16 -15.911 26.170 -2.292 168 H5 U 16 H5 U 16 -18.170 23.493 0.079 169 H6 U 16 H6 U 16 -19.644 23.178 -1.938 170 1H5* C 17 1H5* C 17 -19.247 21.069 -7.603 171 2H5* C 17 2H5* C 17 -19.164 20.813 -9.335 172 H4* C 17 H4* C 17 -19.316 18.720 -8.446 173 H3* C 17 H3* C 17 -21.959 19.678 -9.531 174 1H2* C 17 1H2* C 17 -23.094 19.035 -7.598 175 2HO* C 17 2HO* C 17 -22.667 16.537 -8.953 176 H1* C 17 H1* C 17 -20.940 17.085 -7.033 177 1H4 C 17 1H4 C 17 -24.036 18.200 -1.313 178 2H4 C 17 2H4 C 17 -24.819 16.781 -1.944 179 H5 C 17 H5 C 17 -22.625 19.740 -3.198 180 H6 C 17 H6 C 17 -21.764 19.703 -5.170 181 1H5* G 18 1H5* G 18 -16.261 16.747 -10.677 182 2H5* G 18 2H5* G 18 -16.824 16.729 -8.968 183 H4* G 18 H4* G 18 -16.627 19.259 -10.664 184 H3* G 18 H3* G 18 -14.236 18.722 -8.799 185 1H2* G 18 1H2* G 18 -14.126 20.755 -8.204 186 2HO* G 18 2HO* G 18 -14.305 21.592 -10.445 187 H1* G 18 H1* G 18 -16.976 21.360 -8.439 188 H8 G 18 H8 G 18 -15.270 22.042 -6.091 189 H1 G 18 H1 G 18 -18.899 17.455 -3.292 190 1H2 G 18 1H2 G 18 -19.403 16.226 -6.264 191 2H2 G 18 2H2 G 18 -19.646 16.158 -4.510 192 1H5* G 19 1H5* G 19 -10.432 18.589 -8.607 193 2H5* G 19 2H5* G 19 -12.017 17.805 -8.808 194 H4* G 19 H4* G 19 -11.392 20.066 -6.743 195 H3* G 19 H3* G 19 -11.683 17.020 -6.399 196 1H2* G 19 1H2* G 19 -12.323 17.507 -4.061 197 2HO* G 19 2HO* G 19 -11.012 18.786 -3.247 198 H1* G 19 H1* G 19 -13.738 19.540 -4.642 199 H8 G 19 H8 G 19 -15.060 16.937 -7.216 200 H1 G 19 H1 G 19 -17.110 15.558 -1.296 201 1H2 G 19 1H2 G 19 -16.246 16.967 0.219 202 2H2 G 19 2H2 G 19 -14.839 18.008 -0.156 203 1H5* U 20 1H5* U 20 -8.228 18.544 -3.593 204 2H5* U 20 2H5* U 20 -7.134 17.335 -2.862 205 H4* U 20 H4* U 20 -8.825 18.363 -1.209 206 H3* U 20 H3* U 20 -8.807 15.365 -1.779 207 1H2* U 20 1H2* U 20 -10.487 14.939 -0.543 208 2HO* U 20 2HO* U 20 -9.901 15.813 1.379 209 H1* U 20 H1* U 20 -11.912 17.424 -0.724 210 H3 U 20 H3 U 20 -14.699 13.784 -1.467 211 H5 U 20 H5 U 20 -12.662 14.321 -5.121 212 H6 U 20 H6 U 20 -11.230 15.977 -3.911 213 1H5* A 21 1H5* A 21 -8.788 16.145 2.928 214 2H5* A 21 2H5* A 21 -7.714 14.930 3.624 215 H4* A 21 H4* A 21 -10.035 15.020 4.671 216 H3* A 21 H3* A 21 -9.292 12.438 3.275 217 1H2* A 21 1H2* A 21 -11.219 11.442 3.727 218 2HO* A 21 2HO* A 21 -11.903 11.491 5.721 219 H1* A 21 H1* A 21 -12.915 13.520 3.502 220 H8 A 21 H8 A 21 -10.630 13.632 0.687 221 1H6 A 21 1H6 A 21 -14.006 9.063 -2.119 222 2H6 A 21 2H6 A 21 -12.796 10.293 -2.410 223 H2 A 21 H2 A 21 -15.244 9.504 2.222 224 1H5* C 22 1H5* C 22 -10.964 10.737 7.236 225 2H5* C 22 2H5* C 22 -9.783 9.550 7.832 226 H4* C 22 H4* C 22 -12.087 8.659 7.864 227 H3* C 22 H3* C 22 -10.176 7.291 5.970 228 1H2* C 22 1H2* C 22 -11.739 5.910 5.003 229 2HO* C 22 2HO* C 22 -13.079 4.883 6.096 230 H1* C 22 H1* C 22 -13.924 7.724 4.910 231 1H4 C 22 1H4 C 22 -11.434 8.021 -0.828 232 2H4 C 22 2H4 C 22 -10.330 9.321 -0.334 233 H5 C 22 H5 C 22 -10.403 10.191 1.899 234 H6 C 22 H6 C 22 -11.215 9.727 4.224 235 1H5* U 23 1H5* U 23 -7.244 5.078 6.644 236 2H5* U 23 2H5* U 23 -8.862 5.635 6.145 237 H4* U 23 H4* U 23 -9.691 3.219 6.964 238 H3* U 23 H3* U 23 -6.642 2.968 6.796 239 1H2* U 23 1H2* U 23 -6.604 2.313 4.778 240 2HO* U 23 2HO* U 23 -7.938 0.051 5.778 241 H1* U 23 H1* U 23 -9.593 1.523 4.610 242 H3 U 23 H3 U 23 -9.012 1.546 -0.083 243 H5 U 23 H5 U 23 -6.521 4.689 1.289 244 H6 U 23 H6 U 23 -7.231 4.091 3.587 245 1H5* G 24 1H5* G 24 -9.877 2.946 9.512 246 2H5* G 24 2H5* G 24 -10.248 1.439 10.456 247 H4* G 24 H4* G 24 -12.615 1.466 9.681 248 H3* G 24 H3* G 24 -11.741 3.695 7.967 249 1H2* G 24 1H2* G 24 -12.109 5.034 9.551 250 2HO* G 24 2HO* G 24 -13.821 5.513 8.078 251 H1* G 24 H1* G 24 -14.225 3.365 11.029 252 H8 G 24 H8 G 24 -11.044 4.809 11.827 253 H1 G 24 H1 G 24 -15.681 7.867 15.003 254 1H2 G 24 1H2 G 24 -17.846 5.986 13.098 255 2H2 G 24 2H2 G 24 -17.645 7.177 14.368 256 1H5* G 25 1H5* G 25 -14.457 -0.402 6.606 257 2H5* G 25 2H5* G 25 -12.793 -1.055 6.758 258 H4* G 25 H4* G 25 -14.249 -1.839 4.740 259 H3* G 25 H3* G 25 -11.503 -0.571 4.164 260 1H2* G 25 1H2* G 25 -11.776 -0.984 1.930 261 2HO* G 25 2HO* G 25 -12.702 -2.895 1.286 262 H1* G 25 H1* G 25 -14.514 -0.436 1.788 263 H8 G 25 H8 G 25 -12.397 1.999 3.912 264 H1 G 25 H1 G 25 -12.143 2.890 -2.437 265 1H2 G 25 1H2 G 25 -13.338 1.081 -3.509 266 2H2 G 25 2H2 G 25 -14.264 -0.058 -2.522 267 1H5* A 26 1H5* A 26 -12.654 -5.083 2.226 268 2H5* A 26 2H5* A 26 -11.248 -6.188 2.163 269 H4* A 26 H4* A 26 -12.335 -5.813 -0.090 270 H3* A 26 H3* A 26 -9.555 -4.581 0.100 271 1H2* A 26 1H2* A 26 -9.606 -4.168 -2.151 272 2HO* A 26 2HO* A 26 -10.345 -5.657 -3.488 273 H1* A 26 H1* A 26 -12.183 -3.493 -2.314 274 H8 A 26 H8 A 26 -10.567 -1.738 0.562 275 1H6 A 26 1H6 A 26 -8.068 2.407 -3.437 276 2H6 A 26 2H6 A 26 -8.187 1.923 -1.827 277 H2 A 26 H2 A 26 -9.902 -1.035 -5.814 278 1H5* G 27 1H5* G 27 -9.973 -7.869 -3.071 279 2H5* G 27 2H5* G 27 -8.583 -8.986 -3.248 280 H4* G 27 H4* G 27 -9.021 -7.866 -5.502 281 H3* G 27 H3* G 27 -6.493 -7.020 -4.076 282 1H2* G 27 1H2* G 27 -5.867 -5.838 -6.089 283 2HO* G 27 2HO* G 27 -6.782 -7.593 -7.374 284 H1* G 27 H1* G 27 -8.317 -4.719 -6.429 285 H8 G 27 H8 G 27 -8.071 -4.899 -2.746 286 H1 G 27 H1 G 27 -5.399 0.345 -5.447 287 1H2 G 27 1H2 G 27 -5.309 0.178 -7.400 288 2H2 G 27 2H2 G 27 -5.651 -1.291 -8.280 289 1H5* A 28 1H5* A 28 -4.391 -6.962 -4.979 290 2H5* A 28 2H5* A 28 -2.791 -7.646 -5.245 291 H4* A 28 H4* A 28 -2.457 -8.136 -2.885 292 H3* A 28 H3* A 28 -5.107 -7.926 -2.089 293 1H2* A 28 1H2* A 28 -5.432 -5.556 -2.674 294 2HO* A 28 2HO* A 28 -5.910 -5.471 -0.545 295 H1* A 28 H1* A 28 -2.705 -4.883 -1.500 296 H8 A 28 H8 A 28 -4.210 -5.032 -5.056 297 1H6 A 28 1H6 A 28 -3.276 -0.686 -6.525 298 2H6 A 28 2H6 A 28 -2.336 0.638 -5.782 299 H2 A 28 H2 A 28 -2.086 -0.102 -1.423 300 1H5* A 29 1H5* A 29 -0.654 -9.603 0.002 301 2H5* A 29 2H5* A 29 -0.865 -10.295 1.655 302 H4* A 29 H4* A 29 -0.777 -7.264 1.090 303 H3* A 29 H3* A 29 1.442 -9.319 1.256 304 1H2* A 29 1H2* A 29 2.482 -8.590 3.021 305 2HO* A 29 2HO* A 29 1.978 -6.080 1.935 306 H1* A 29 H1* A 29 0.576 -6.896 4.257 307 H8 A 29 H8 A 29 -0.443 -10.291 4.023 308 1H6 A 29 1H6 A 29 2.672 -11.174 9.366 309 2H6 A 29 2H6 A 29 1.527 -11.888 8.211 310 H2 A 29 H2 A 29 3.602 -7.037 7.585 311 1H5* A 30 1H5* A 30 1.508 -8.168 -2.762 312 2H5* A 30 2H5* A 30 3.231 -7.807 -3.113 313 H4* A 30 H4* A 30 1.549 -7.503 -5.066 314 H3* A 30 H3* A 30 3.590 -5.572 -4.231 315 1H2* A 30 1H2* A 30 2.725 -3.729 -4.735 316 2HO* A 30 2HO* A 30 2.974 -3.795 -6.821 317 H1* A 30 H1* A 30 -0.075 -4.465 -5.535 318 H8 A 30 H8 A 30 0.222 -4.892 -1.941 319 1H6 A 30 1H6 A 30 0.974 1.212 -1.272 320 2H6 A 30 2H6 A 30 0.649 -0.200 -0.253 321 H2 A 30 H2 A 30 1.484 0.483 -5.413 322 1H5* C 31 1H5* C 31 7.360 -4.510 -6.350 323 2H5* C 31 2H5* C 31 6.177 -4.549 -5.023 324 H4* C 31 H4* C 31 5.267 -3.365 -7.731 325 H3* C 31 H3* C 31 7.144 -2.107 -5.708 326 1H2* C 31 1H2* C 31 6.071 0.129 -6.077 327 2HO* C 31 2HO* C 31 5.561 -0.793 -8.446 328 H1* C 31 H1* C 31 3.706 -0.772 -5.794 329 1H4 C 31 1H4 C 31 4.851 0.166 0.624 330 2H4 C 31 2H4 C 31 4.859 -1.596 0.636 331 H5 C 31 H5 C 31 4.743 -2.962 -1.179 332 H6 C 31 H6 C 31 4.695 -3.138 -3.619 333 1H5* A 32 1H5* A 32 7.795 1.291 -9.061 334 2H5* A 32 2H5* A 32 9.557 1.068 -9.378 335 H4* A 32 H4* A 32 9.081 3.355 -8.482 336 H3* A 32 H3* A 32 10.534 1.460 -6.541 337 1H2* A 32 1H2* A 32 10.799 3.377 -4.979 338 2HO* A 32 2HO* A 32 10.895 4.544 -7.128 339 H1* A 32 H1* A 32 8.338 4.194 -5.202 340 H8 A 32 H8 A 32 7.877 0.494 -5.543 341 1H6 A 32 1H6 A 32 7.554 -0.023 0.452 342 2H6 A 32 2H6 A 32 7.568 -0.630 -1.204 343 H2 A 32 H2 A 32 9.087 4.351 -0.532 344 1H5* G 33 1H5* G 33 14.064 4.555 -6.821 345 2H5* G 33 2H5* G 33 15.469 3.515 -6.433 346 H4* G 33 H4* G 33 14.795 5.332 -4.769 347 H3* G 33 H3* G 33 15.062 2.425 -3.799 348 1H2* G 33 1H2* G 33 14.766 3.352 -1.501 349 2HO* G 33 2HO* G 33 15.916 5.291 -2.608 350 H1* G 33 H1* G 33 12.768 4.813 -2.071 351 H8 G 33 H8 G 33 12.013 1.953 -4.437 352 H1 G 33 H1 G 33 10.668 0.648 1.757 353 1H2 G 33 1H2 G 33 11.275 2.175 3.004 354 2H2 G 33 2H2 G 33 12.369 3.482 2.505 355 1H5* C 34 1H5* C 34 18.496 3.904 -1.169 356 2H5* C 34 2H5* C 34 19.895 2.896 -1.662 357 H4* C 34 H4* C 34 19.672 2.752 0.723 358 H3* C 34 H3* C 34 18.535 0.269 -0.652 359 1H2* C 34 1H2* C 34 18.287 -0.784 1.467 360 2HO* C 34 2HO* C 34 20.235 0.472 2.038 361 H1* C 34 H1* C 34 16.946 1.447 2.498 362 1H4 C 34 1H4 C 34 12.623 -2.258 -0.789 363 2H4 C 34 2H4 C 34 12.439 -0.929 -1.914 364 H5 C 34 H5 C 34 14.140 0.791 -2.051 365 H6 C 34 H6 C 34 15.906 1.951 -0.944 366 1H5* C 35 1H5* C 35 20.242 -3.147 -0.981 367 2H5* C 35 2H5* C 35 18.898 -2.227 -0.272 368 H4* C 35 H4* C 35 18.610 -4.385 -1.622 369 H3* C 35 H3* C 35 18.688 -2.461 -4.008 370 1H2* C 35 1H2* C 35 16.972 -3.599 -5.008 371 2HO* C 35 2HO* C 35 18.330 -5.522 -4.251 372 H1* C 35 H1* C 35 16.094 -4.793 -2.445 373 1H4 C 35 1H4 C 35 10.306 -3.260 -3.882 374 2H4 C 35 2H4 C 35 10.642 -2.292 -5.246 375 H5 C 35 H5 C 35 13.128 -1.442 -5.528 376 H6 C 35 H6 C 35 15.466 -1.912 -4.762 377 1H THR 1 1H THR 1 0.064 11.586 -0.315 378 2H THR 1 2H THR 1 -0.322 11.800 -1.931 379 HA THR 1 HA THR 1 -2.787 11.475 -1.243 380 HB THR 1 HB THR 1 -1.643 10.344 -2.967 381 HG1 THR 1 1HG THR 1 -3.029 8.760 -3.187 382 1HG2 THR 1 3HG2 THR 1 0.316 9.374 -1.661 383 2HG2 THR 1 2HG2 THR 1 -0.733 8.052 -1.080 384 3HG2 THR 1 1HG2 THR 1 -0.431 8.288 -2.848 385 H ARG 2 H ARG 2 -4.262 9.465 -0.448 386 HA ARG 2 HA ARG 2 -4.134 9.361 2.410 387 1HB ARG 2 2HB ARG 2 -6.323 9.679 1.495 388 2HB ARG 2 1HB ARG 2 -6.143 8.391 0.293 389 1HG ARG 2 2HG ARG 2 -6.671 6.695 1.752 390 2HG ARG 2 1HG ARG 2 -6.236 7.567 3.257 391 1HD ARG 2 2HD ARG 2 -8.288 8.927 3.224 392 2HD ARG 2 1HD ARG 2 -8.817 8.327 1.633 393 HE ARG 2 HE ARG 2 -9.439 7.164 3.993 394 1HH1 ARG 2 2HH1 ARG 2 -8.967 5.940 0.589 395 2HH1 ARG 2 1HH1 ARG 2 -10.346 5.058 0.830 396 1HH2 ARG 2 1HH2 ARG 2 -10.043 4.670 3.925 397 2HH2 ARG 2 2HH2 ARG 2 -10.951 4.386 2.616 398 H GLN 3 H GLN 3 -2.969 7.370 -0.203 399 HA GLN 3 HA GLN 3 -2.970 4.871 1.024 400 1HB GLN 3 2HB GLN 3 -0.841 5.451 -1.101 401 2HB GLN 3 1HB GLN 3 -1.465 3.901 -0.503 402 1HG GLN 3 2HG GLN 3 -2.569 5.705 -2.602 403 2HG GLN 3 1HG GLN 3 -2.712 3.949 -2.393 404 1HE2 GLN 3 1HE2 GLN 3 -5.840 6.210 -1.178 405 2HE2 GLN 3 2HE2 GLN 3 -4.420 6.925 -1.859 406 H ALA 4 H ALA 4 -0.799 7.424 1.567 407 HA ALA 4 HA ALA 4 1.422 6.475 2.779 408 1HB ALA 4 2HB ALA 4 0.635 8.945 2.565 409 2HB ALA 4 1HB ALA 4 -0.448 8.722 3.952 410 3HB ALA 4 3HB ALA 4 1.334 8.594 4.168 411 H ARG 5 H ARG 5 -1.710 6.988 4.372 412 HA ARG 5 HA ARG 5 -1.151 5.734 6.836 413 1HB ARG 5 2HB ARG 5 -3.848 6.801 5.795 414 2HB ARG 5 1HB ARG 5 -3.416 6.224 7.449 415 1HG ARG 5 2HG ARG 5 -1.655 8.106 7.515 416 2HG ARG 5 1HG ARG 5 -2.395 8.749 6.016 417 1HD ARG 5 2HD ARG 5 -3.735 8.415 8.787 418 2HD ARG 5 1HD ARG 5 -3.221 9.955 8.000 419 HE ARG 5 HE ARG 5 -5.206 9.961 6.814 420 1HH1 ARG 5 1HH1 ARG 5 -5.321 6.340 7.867 421 2HH1 ARG 5 2HH1 ARG 5 -6.988 6.663 8.122 422 1HH2 ARG 5 2HH2 ARG 5 -7.171 9.792 7.243 423 2HH2 ARG 5 1HH2 ARG 5 -7.810 8.356 7.985 424 H ARG 6 H ARG 6 -2.915 4.796 3.875 425 HA ARG 6 HA ARG 6 -4.034 2.356 4.769 426 1HB ARG 6 2HB ARG 6 -4.763 3.406 2.560 427 2HB ARG 6 1HB ARG 6 -3.172 2.977 1.858 428 1HG ARG 6 2HG ARG 6 -3.599 0.583 2.229 429 2HG ARG 6 1HG ARG 6 -5.262 0.963 2.895 430 1HD ARG 6 2HD ARG 6 -6.210 1.170 0.835 431 2HD ARG 6 1HD ARG 6 -4.733 1.689 -0.038 432 HE ARG 6 HE ARG 6 -4.019 -0.594 -0.144 433 1HH1 ARG 6 1HH2 ARG 6 -7.178 -1.119 1.787 434 2HH1 ARG 6 2HH2 ARG 6 -7.543 -2.366 0.723 435 1HH2 ARG 6 2HH1 ARG 6 -4.711 -2.305 -1.145 436 2HH2 ARG 6 1HH1 ARG 6 -6.256 -2.872 -0.991 437 H ASN 7 H ASN 7 -0.816 3.170 3.506 438 HA ASN 7 HA ASN 7 0.327 0.640 3.536 439 1HB ASN 7 2HB ASN 7 1.239 3.498 3.073 440 2HB ASN 7 1HB ASN 7 2.569 2.407 3.400 441 1HD2 ASN 7 2HD2 ASN 7 1.612 2.684 -0.291 442 2HD2 ASN 7 1HD2 ASN 7 1.269 3.803 0.942 443 H ARG 8 H ARG 8 0.338 3.292 6.277 444 HA ARG 8 HA ARG 8 1.681 1.616 8.083 445 1HB ARG 8 2HB ARG 8 -0.498 3.751 8.650 446 2HB ARG 8 1HB ARG 8 0.608 3.023 9.842 447 1HG ARG 8 2HG ARG 8 1.293 4.989 7.546 448 2HG ARG 8 1HG ARG 8 1.237 5.278 9.305 449 1HD ARG 8 2HD ARG 8 3.121 3.441 9.485 450 2HD ARG 8 1HD ARG 8 3.361 3.630 7.718 451 HE ARG 8 HE ARG 8 3.627 6.102 8.144 452 1HH1 ARG 8 1HH2 ARG 8 4.822 3.876 10.596 453 2HH1 ARG 8 2HH2 ARG 8 5.492 5.120 11.524 454 1HH2 ARG 8 1HH1 ARG 8 4.632 7.654 9.537 455 2HH2 ARG 8 2HH1 ARG 8 5.137 7.207 11.122 456 H ARG 9 H ARG 9 -1.813 2.173 7.542 457 HA ARG 9 HA ARG 9 -2.639 0.014 9.194 458 1HB ARG 9 2HB ARG 9 -3.919 2.356 7.920 459 2HB ARG 9 1HB ARG 9 -4.989 0.949 7.903 460 1HG ARG 9 2HG ARG 9 -3.557 2.151 10.349 461 2HG ARG 9 1HG ARG 9 -5.241 2.510 9.898 462 1HD ARG 9 2HD ARG 9 -4.568 -0.459 10.424 463 2HD ARG 9 1HD ARG 9 -4.518 0.676 11.807 464 HE ARG 9 HE ARG 9 -6.977 0.324 10.027 465 1HH1 ARG 9 2HH1 ARG 9 -5.862 1.620 13.151 466 2HH1 ARG 9 1HH1 ARG 9 -7.225 0.908 13.974 467 1HH2 ARG 9 2HH2 ARG 9 -8.675 0.210 10.799 468 2HH2 ARG 9 1HH2 ARG 9 -9.133 0.785 12.416 469 H ARG 10 H ARG 10 -1.123 -0.875 7.059 470 HA ARG 10 HA ARG 10 -2.772 -3.071 6.020 471 1HB ARG 10 2HB ARG 10 -2.309 -2.130 3.878 472 2HB ARG 10 1HB ARG 10 -0.842 -1.327 4.475 473 1HG ARG 10 2HG ARG 10 0.545 -2.682 3.595 474 2HG ARG 10 1HG ARG 10 -0.083 -4.136 4.440 475 1HD ARG 10 2HD ARG 10 -1.029 -3.094 1.696 476 2HD ARG 10 1HD ARG 10 0.272 -4.301 1.969 477 HE ARG 10 HE ARG 10 -1.327 -5.859 2.953 478 1HH1 ARG 10 2HH1 ARG 10 -2.880 -3.405 0.889 479 2HH1 ARG 10 1HH1 ARG 10 -4.172 -4.504 0.698 480 1HH2 ARG 10 1HH2 ARG 10 -3.409 -6.540 3.041 481 2HH2 ARG 10 2HH2 ARG 10 -3.698 -6.536 1.455 482 H ARG 11 H ARG 11 0.733 -2.187 6.134 483 HA ARG 11 HA ARG 11 1.682 -4.556 6.981 484 1HB ARG 11 2HB ARG 11 3.007 -1.829 7.337 485 2HB ARG 11 1HB ARG 11 3.796 -3.449 7.370 486 1HG ARG 11 2HG ARG 11 3.065 -3.901 5.036 487 2HG ARG 11 1HG ARG 11 2.253 -2.281 5.007 488 1HD ARG 11 2HD ARG 11 4.448 -1.170 5.267 489 2HD ARG 11 1HD ARG 11 5.287 -2.743 4.974 490 HE ARG 11 HE ARG 11 3.888 -1.090 2.992 491 1HH1 ARG 11 1HH1 ARG 11 4.911 -4.423 3.490 492 2HH1 ARG 11 2HH1 ARG 11 3.849 -5.109 2.385 493 1HH2 ARG 11 2HH2 ARG 11 2.569 -2.076 1.271 494 2HH2 ARG 11 1HH2 ARG 11 2.660 -3.780 1.019 495 H TRP 12 H TRP 12 0.447 -2.060 9.315 496 HA TRP 12 HA TRP 12 1.131 -3.828 11.560 497 1HB TRP 12 2HB TRP 12 0.042 -0.924 11.510 498 2HB TRP 12 1HB TRP 12 0.527 -1.811 12.976 499 HD1 TRP 12 HD1 TRP 12 1.804 0.909 10.880 500 HE1 TRP 12 HE1 TRP 12 4.384 1.154 11.049 501 HE3 TRP 12 HE3 TRP 12 2.851 -3.536 13.118 502 HZ2 TRP 12 HZ2 TRP 12 6.528 -0.262 12.164 503 HZ3 TRP 12 HZ3 TRP 12 5.202 -4.066 13.716 504 HH2 TRP 12 HH2 TRP 12 7.024 -2.445 13.250 505 H ARG 13 H ARG 13 -1.283 -4.093 9.442 506 HA ARG 13 HA ARG 13 -3.454 -4.372 11.382 507 1HB ARG 13 2HB ARG 13 -3.578 -2.430 9.753 508 2HB ARG 13 1HB ARG 13 -3.638 -3.552 8.385 509 1HG ARG 13 2HG ARG 13 -5.822 -3.388 10.636 510 2HG ARG 13 1HG ARG 13 -5.649 -2.262 9.247 511 1HD ARG 13 2HD ARG 13 -5.997 -4.303 7.673 512 2HD ARG 13 1HD ARG 13 -6.588 -5.177 9.140 513 HE ARG 13 HE ARG 13 -7.703 -2.413 8.645 514 1HH1 ARG 13 2HH1 ARG 13 -8.684 -5.794 7.913 515 2HH1 ARG 13 1HH1 ARG 13 -9.763 -4.999 6.764 516 1HH2 ARG 13 1HH2 ARG 13 -9.038 -1.916 6.852 517 2HH2 ARG 13 2HH2 ARG 13 -9.878 -3.196 6.213 518 H GLU 14 H GLU 14 -1.927 -5.651 8.467 519 HA GLU 14 HA GLU 14 -3.489 -7.867 7.943 520 1HB GLU 14 2HB GLU 14 -0.512 -7.358 7.379 521 2HB GLU 14 1HB GLU 14 -1.492 -8.652 6.623 522 1HG GLU 14 2HG GLU 14 -2.332 -5.650 6.389 523 2HG GLU 14 1HG GLU 14 -1.194 -6.399 5.186 524 H ARG 15 H ARG 15 -1.595 -7.379 10.685 525 HA ARG 15 HA ARG 15 -0.917 -10.070 11.432 526 1HB ARG 15 2HB ARG 15 -0.302 -7.274 12.490 527 2HB ARG 15 1HB ARG 15 0.262 -8.770 13.292 528 1HG ARG 15 2HG ARG 15 1.565 -9.418 11.238 529 2HG ARG 15 1HG ARG 15 0.886 -8.042 10.318 530 1HD ARG 15 2HD ARG 15 2.077 -6.432 11.763 531 2HD ARG 15 1HD ARG 15 2.872 -7.835 12.617 532 HE ARG 15 HE ARG 15 3.270 -8.292 9.819 533 1HH1 ARG 15 1HH2 ARG 15 3.379 -5.113 10.163 534 2HH1 ARG 15 2HH2 ARG 15 4.893 -4.762 10.112 535 1HH2 ARG 15 1HH1 ARG 15 5.517 -8.011 9.089 536 2HH2 ARG 15 2HH1 ARG 15 6.065 -6.392 9.088 537 H GLN 16 H GLN 16 -3.741 -8.278 11.595 538 HA GLN 16 HA GLN 16 -4.985 -9.370 13.979 539 1HB GLN 16 2HB GLN 16 -5.025 -6.762 13.600 540 2HB GLN 16 1HB GLN 16 -5.964 -7.068 12.132 541 1HG GLN 16 2HG GLN 16 -7.651 -8.350 13.857 542 2HG GLN 16 1HG GLN 16 -6.818 -7.314 15.058 543 1HE2 GLN 16 2HE2 GLN 16 -9.917 -5.580 13.964 544 2HE2 GLN 16 1HE2 GLN 16 -9.483 -7.015 14.875 545 H ARG 17 H ARG 17 -5.794 -8.585 10.468 546 HA ARG 17 HA ARG 17 -7.880 -10.518 10.365 547 1HB ARG 17 2HB ARG 17 -8.451 -9.842 8.199 548 2HB ARG 17 1HB ARG 17 -8.072 -8.388 9.137 549 1HG ARG 17 2HG ARG 17 -7.116 -7.672 7.227 550 2HG ARG 17 1HG ARG 17 -5.673 -8.533 7.812 551 1HD ARG 17 2HD ARG 17 -6.103 -10.352 6.188 552 2HD ARG 17 1HD ARG 17 -7.748 -9.690 5.782 553 HE ARG 17 HE ARG 17 -5.325 -7.973 5.361 554 1HH1 ARG 17 1HH2 ARG 17 -8.044 -9.078 3.394 555 2HH1 ARG 17 2HH2 ARG 17 -7.122 -9.041 1.979 556 1HH2 ARG 17 1HH1 ARG 17 -4.311 -8.119 3.516 557 2HH2 ARG 17 2HH1 ARG 17 -5.034 -8.673 2.048 No H/Q in entry = 557 Start of MODEL 4 1 H4* G 1 H4* G 1 6.498 -12.011 2.593 2 H3* G 1 H3* G 1 5.288 -9.169 2.722 3 1H2* G 1 1H2* G 1 7.359 -8.190 2.450 4 2HO* G 1 2HO* G 1 8.115 -10.366 3.879 5 H1* G 1 H1* G 1 8.593 -10.615 1.294 6 H8 G 1 H8 G 1 6.125 -8.484 -0.426 7 H1 G 1 H1 G 1 12.253 -7.296 -1.909 8 1H2 G 1 1H2 G 1 13.568 -8.563 -0.492 9 2H2 G 1 2H2 G 1 12.780 -9.436 0.839 10 1H5* G 2 1H5* G 2 8.599 -9.628 7.652 11 2H5* G 2 2H5* G 2 7.229 -8.629 8.236 12 H4* G 2 H4* G 2 9.379 -7.533 8.758 13 H3* G 2 H3* G 2 7.820 -6.194 6.476 14 1H2* G 2 1H2* G 2 9.372 -4.612 6.150 15 2HO* G 2 2HO* G 2 9.667 -3.980 8.296 16 H1* G 2 H1* G 2 11.620 -6.185 6.549 17 H8 G 2 H8 G 2 8.794 -7.719 4.412 18 H1 G 2 H1 G 2 12.610 -3.693 1.231 19 1H2 G 2 1H2 G 2 14.004 -2.780 2.648 20 2H2 G 2 2H2 G 2 13.857 -2.960 4.418 21 1H5* C 3 1H5* C 3 9.752 -2.698 9.973 22 2H5* C 3 2H5* C 3 8.204 -1.918 10.450 23 H4* C 3 H4* C 3 9.962 -0.199 9.771 24 H3* C 3 H3* C 3 7.629 -0.543 7.806 25 1H2* C 3 1H2* C 3 8.478 1.362 6.579 26 2HO* C 3 2HO* C 3 9.004 2.743 8.039 27 H1* C 3 H1* C 3 10.808 0.626 6.543 28 1H4 C 3 1H4 C 3 8.882 -2.468 0.948 29 2H4 C 3 2H4 C 3 8.765 -3.874 1.934 30 H5 C 3 H5 C 3 8.739 -3.893 4.231 31 H6 C 3 H6 C 3 9.203 -2.660 6.392 32 1H5* U 4 1H5* U 4 5.957 4.383 9.722 33 2H5* U 4 2H5* U 4 7.474 3.452 9.602 34 H4* U 4 H4* U 4 7.488 5.505 8.155 35 H3* U 4 H3* U 4 5.109 4.106 6.813 36 1H2* U 4 1H2* U 4 5.732 4.732 4.753 37 2HO* U 4 2HO* U 4 6.104 6.884 5.130 38 H1* U 4 H1* U 4 8.398 4.633 5.046 39 H3 U 4 H3 U 4 7.594 1.823 1.826 40 H5 U 4 H5 U 4 5.852 -0.210 5.276 41 H6 U 4 H6 U 4 6.526 1.733 6.473 42 1H5* G 5 1H5* G 5 5.495 9.105 5.290 43 2H5* G 5 2H5* G 5 3.822 9.334 5.095 44 H4* G 5 H4* G 5 5.516 9.720 2.989 45 H3* G 5 H3* G 5 2.768 9.565 3.364 46 1H2* G 5 1H2* G 5 2.717 7.219 3.017 47 2HO* G 5 2HO* G 5 2.144 8.981 0.990 48 H1* G 5 H1* G 5 4.138 7.519 0.462 49 H8 G 5 H8 G 5 4.320 5.530 3.625 50 H1 G 5 H1 G 5 4.591 1.666 -1.529 51 1H2 G 5 1H2 G 5 4.615 2.728 -3.282 52 2H2 G 5 2H2 G 5 4.521 4.490 -3.423 53 1H5* G 6 1H5* G 6 4.716 12.161 -1.167 54 2H5* G 6 2H5* G 6 3.367 13.245 -1.615 55 H4* G 6 H4* G 6 3.982 11.671 -3.458 56 H3* G 6 H3* G 6 1.358 10.907 -2.151 57 1H2* G 6 1H2* G 6 0.868 9.658 -3.740 58 2HO* G 6 2HO* G 6 1.443 9.648 -5.812 59 H1* G 6 H1* G 6 3.714 8.856 -4.148 60 H8 G 6 H8 G 6 2.477 8.272 -0.780 61 H1 G 6 H1 G 6 1.678 3.194 -4.511 62 1H2 G 6 1H2 G 6 2.425 3.563 -6.461 63 2H2 G 6 2H2 G 6 2.551 5.140 -7.194 64 1H5* A 7 1H5* A 7 -2.548 10.723 -5.589 65 2H5* A 7 2H5* A 7 -1.475 9.724 -4.572 66 H4* A 7 H4* A 7 -0.667 10.349 -7.480 67 H3* A 7 H3* A 7 -2.434 8.071 -6.440 68 1H2* A 7 1H2* A 7 -1.515 6.699 -8.352 69 2HO* A 7 2HO* A 7 -0.834 9.160 -9.311 70 H1* A 7 H1* A 7 1.011 7.257 -7.531 71 H8 A 7 H8 A 7 -0.348 7.447 -4.306 72 1H6 A 7 1H6 A 7 -1.620 3.090 -2.825 73 2H6 A 7 2H6 A 7 -2.031 1.639 -3.691 74 H2 A 7 H2 A 7 -0.945 2.220 -7.998 75 1H5* C 8 1H5* C 8 -2.598 7.646 -10.402 76 2H5* C 8 2H5* C 8 -4.083 7.631 -11.406 77 H4* C 8 H4* C 8 -2.801 5.415 -11.520 78 H3* C 8 H3* C 8 -5.605 5.641 -10.293 79 1H2* C 8 1H2* C 8 -5.758 3.484 -9.581 80 2HO* C 8 2HO* C 8 -5.181 2.753 -11.715 81 H1* C 8 H1* C 8 -3.188 2.957 -9.253 82 1H4 C 8 1H4 C 8 -4.997 2.502 -3.340 83 2H4 C 8 2H4 C 8 -4.798 4.184 -2.864 84 H5 C 8 H5 C 8 -4.419 5.865 -4.835 85 H6 C 8 H6 C 8 -3.911 5.961 -7.318 86 1H5* U 9 1H5* U 9 -8.164 3.259 -13.669 87 2H5* U 9 2H5* U 9 -7.650 4.250 -12.289 88 H4* U 9 H4* U 9 -8.383 1.192 -12.197 89 H3* U 9 H3* U 9 -9.472 3.808 -11.069 90 1H2* U 9 1H2* U 9 -10.126 2.823 -9.332 91 2HO* U 9 2HO* U 9 -11.536 1.244 -10.308 92 H1* U 9 H1* U 9 -8.475 0.500 -9.338 93 H3 U 9 H3 U 9 -8.436 2.006 -4.889 94 H5 U 9 H5 U 9 -7.319 5.370 -7.202 95 H6 U 9 H6 U 9 -7.508 4.049 -9.121 96 1H5* C 10 1H5* C 10 -14.525 3.095 -10.719 97 2H5* C 10 2H5* C 10 -13.075 3.618 -9.820 98 H4* C 10 H4* C 10 -14.483 0.825 -9.550 99 H3* C 10 H3* C 10 -14.259 3.333 -7.805 100 1H2* C 10 1H2* C 10 -14.398 2.050 -5.818 101 2HO* C 10 2HO* C 10 -15.665 0.677 -5.675 102 H1* C 10 H1* C 10 -12.685 0.302 -6.539 103 1H4 C 10 1H4 C 10 -10.574 5.385 -3.195 104 2H4 C 10 2H4 C 10 -9.626 6.094 -4.453 105 H5 C 10 H5 C 10 -10.418 5.321 -6.901 106 H6 C 10 H6 C 10 -11.551 3.357 -8.121 107 1H5* G 11 1H5* G 11 -17.746 1.079 -6.775 108 2H5* G 11 2H5* G 11 -19.305 1.851 -6.337 109 H4* G 11 H4* G 11 -18.382 0.488 -4.433 110 H3* G 11 H3* G 11 -18.520 3.539 -4.095 111 1H2* G 11 1H2* G 11 -17.646 3.240 -1.775 112 2HO* G 11 2HO* G 11 -19.200 1.679 -1.438 113 H1* G 11 H1* G 11 -15.984 1.485 -2.218 114 H8 G 11 H8 G 11 -15.205 3.657 -5.323 115 H1 G 11 H1 G 11 -12.817 6.288 -0.035 116 1H2 G 11 1H2 G 11 -13.711 5.280 1.911 117 2H2 G 11 2H2 G 11 -14.840 3.935 1.810 118 1H5* U 12 1H5* U 12 -22.377 3.242 0.168 119 2H5* U 12 2H5* U 12 -21.590 4.555 -0.723 120 H4* U 12 H4* U 12 -20.387 2.711 1.453 121 H3* U 12 H3* U 12 -20.598 5.709 0.747 122 1H2* U 12 1H2* U 12 -18.558 6.250 1.955 123 2HO* U 12 2HO* U 12 -19.443 4.369 3.313 124 H1* U 12 H1* U 12 -17.214 4.269 1.034 125 H3 U 12 H3 U 12 -15.925 8.064 -1.192 126 H5 U 12 H5 U 12 -18.436 5.961 -3.889 127 H6 U 12 H6 U 12 -19.073 4.557 -1.897 128 1H5* A 13 1H5* A 13 -20.950 6.481 5.181 129 2H5* A 13 2H5* A 13 -22.109 7.835 5.282 130 H4* A 13 H4* A 13 -19.715 8.216 6.089 131 H3* A 13 H3* A 13 -20.651 9.998 3.878 132 1H2* A 13 1H2* A 13 -18.607 11.359 4.270 133 2HO* A 13 2HO* A 13 -17.694 11.281 6.169 134 H1* A 13 H1* A 13 -17.054 9.212 4.114 135 H8 A 13 H8 A 13 -19.389 7.950 1.763 136 1H6 A 13 1H6 A 13 -16.682 11.133 -2.696 137 2H6 A 13 2H6 A 13 -18.062 10.181 -2.301 138 H2 A 13 H2 A 13 -15.501 13.040 1.301 139 1H5* C 14 1H5* C 14 -19.791 13.272 6.364 140 2H5* C 14 2H5* C 14 -21.011 14.591 6.321 141 H4* C 14 H4* C 14 -18.858 15.466 5.364 142 H3* C 14 H3* C 14 -20.811 14.891 3.366 143 1H2* C 14 1H2* C 14 -19.159 16.413 1.888 144 2HO* C 14 2HO* C 14 -18.394 17.470 3.991 145 H1* C 14 H1* C 14 -17.334 14.710 2.446 146 1H4 C 14 1H4 C 14 -20.002 11.933 -2.651 147 2H4 C 14 2H4 C 14 -21.047 10.920 -1.678 148 H5 C 14 H5 C 14 -20.713 10.967 0.737 149 H6 C 14 H6 C 14 -19.778 12.263 2.688 150 1H5* U 15 1H5* U 15 -19.318 19.839 2.438 151 2H5* U 15 2H5* U 15 -20.867 20.714 2.257 152 H4* U 15 H4* U 15 -19.663 20.254 0.095 153 H3* U 15 H3* U 15 -22.185 18.551 0.455 154 1H2* U 15 1H2* U 15 -22.110 18.076 -1.765 155 2HO* U 15 2HO* U 15 -20.322 18.839 -3.048 156 H1* U 15 H1* U 15 -19.708 17.328 -1.725 157 H3 U 15 H3 U 15 -22.606 13.859 -2.075 158 H5 U 15 H5 U 15 -22.250 14.622 2.141 159 H6 U 15 H6 U 15 -21.014 16.699 1.427 160 1H5* U 16 1H5* U 16 -25.555 20.964 -3.187 161 2H5* U 16 2H5* U 16 -25.078 19.343 -3.754 162 H4* U 16 H4* U 16 -25.044 21.066 -5.331 163 H3* U 16 H3* U 16 -22.985 19.211 -5.773 164 1H2* U 16 1H2* U 16 -21.584 20.352 -4.149 165 2HO* U 16 2HO* U 16 -20.438 19.739 -6.143 166 H1* U 16 H1* U 16 -22.036 22.614 -5.964 167 H3 U 16 H3 U 16 -18.858 25.190 -3.816 168 H5 U 16 H5 U 16 -20.447 22.714 -0.717 169 H6 U 16 H6 U 16 -21.901 21.734 -2.486 170 1H5* C 17 1H5* C 17 -22.176 18.875 -8.368 171 2H5* C 17 2H5* C 17 -22.553 18.482 -10.023 172 H4* C 17 H4* C 17 -22.599 16.369 -9.114 173 H3* C 17 H3* C 17 -25.438 17.429 -8.947 174 1H2* C 17 1H2* C 17 -25.717 16.695 -6.842 175 2HO* C 17 2HO* C 17 -25.451 14.173 -8.241 176 H1* C 17 H1* C 17 -23.433 14.832 -7.019 177 1H4 C 17 1H4 C 17 -24.855 17.045 -0.935 178 2H4 C 17 2H4 C 17 -25.670 15.464 -0.835 179 H5 C 17 H5 C 17 -23.786 17.949 -2.987 180 H6 C 17 H6 C 17 -23.416 17.624 -5.137 181 1H5* G 18 1H5* G 18 -21.354 12.934 -10.845 182 2H5* G 18 2H5* G 18 -21.691 13.994 -9.442 183 H4* G 18 H4* G 18 -20.038 14.714 -12.034 184 H3* G 18 H3* G 18 -19.414 14.811 -9.379 185 1H2* G 18 1H2* G 18 -17.590 16.403 -10.013 186 2HO* G 18 2HO* G 18 -17.889 15.479 -12.431 187 H1* G 18 H1* G 18 -19.581 17.964 -10.917 188 H8 G 18 H8 G 18 -18.832 19.193 -8.994 189 H1 G 18 H1 G 18 -20.885 15.221 -4.419 190 1H2 G 18 1H2 G 18 -21.481 13.000 -6.904 191 2H2 G 18 2H2 G 18 -21.633 13.389 -5.199 192 1H5* G 19 1H5* G 19 -14.153 12.595 -10.510 193 2H5* G 19 2H5* G 19 -15.618 12.547 -9.479 194 H4* G 19 H4* G 19 -14.165 15.149 -10.463 195 H3* G 19 H3* G 19 -14.144 13.471 -7.985 196 1H2* G 19 1H2* G 19 -14.104 15.493 -6.440 197 2HO* G 19 2HO* G 19 -12.890 16.356 -8.442 198 H1* G 19 H1* G 19 -15.960 16.736 -7.643 199 H8 G 19 H8 G 19 -17.402 13.667 -8.578 200 H1 G 19 H1 G 19 -18.248 14.454 -2.314 201 1H2 G 19 1H2 G 19 -17.121 16.136 -1.583 202 2H2 G 19 2H2 G 19 -15.935 17.014 -2.536 203 1H5* U 20 1H5* U 20 -9.939 15.473 -7.485 204 2H5* U 20 2H5* U 20 -8.930 14.309 -6.587 205 H4* U 20 H4* U 20 -9.547 16.410 -5.327 206 H3* U 20 H3* U 20 -10.551 13.814 -4.293 207 1H2* U 20 1H2* U 20 -11.118 15.101 -2.103 208 2HO* U 20 2HO* U 20 -9.304 16.667 -2.925 209 H1* U 20 H1* U 20 -12.686 16.766 -3.552 210 H3 U 20 H3 U 20 -15.130 12.857 -1.890 211 H5 U 20 H5 U 20 -14.126 12.145 -5.939 212 H6 U 20 H6 U 20 -12.770 14.227 -5.839 213 1H5* A 21 1H5* A 21 -8.646 15.240 -0.848 214 2H5* A 21 2H5* A 21 -7.760 14.033 0.118 215 H4* A 21 H4* A 21 -9.718 15.342 1.291 216 H3* A 21 H3* A 21 -9.564 12.344 1.126 217 1H2* A 21 1H2* A 21 -11.687 12.170 2.588 218 2HO* A 21 2HO* A 21 -10.807 14.142 3.518 219 H1* A 21 H1* A 21 -12.990 13.817 1.069 220 H8 A 21 H8 A 21 -11.279 13.087 -1.846 221 1H6 A 21 1H6 A 21 -14.475 8.075 -3.114 222 2H6 A 21 2H6 A 21 -13.481 9.457 -3.558 223 H2 A 21 H2 A 21 -15.038 9.138 1.499 224 1H5* C 22 1H5* C 22 -10.615 12.050 5.512 225 2H5* C 22 2H5* C 22 -9.217 11.281 6.358 226 H4* C 22 H4* C 22 -11.181 9.850 6.648 227 H3* C 22 H3* C 22 -9.202 8.745 4.583 228 1H2* C 22 1H2* C 22 -10.507 6.839 4.232 229 2HO* C 22 2HO* C 22 -11.977 7.697 6.560 230 H1* C 22 H1* C 22 -12.948 8.164 4.113 231 1H4 C 22 1H4 C 22 -11.201 8.054 -2.109 232 2H4 C 22 2H4 C 22 -10.143 9.444 -1.845 233 H5 C 22 H5 C 22 -10.342 10.675 0.188 234 H6 C 22 H6 C 22 -10.814 10.507 2.660 235 1H5* U 23 1H5* U 23 -10.227 5.161 6.252 236 2H5* U 23 2H5* U 23 -10.297 4.564 7.915 237 H4* U 23 H4* U 23 -9.394 2.724 6.989 238 H3* U 23 H3* U 23 -6.848 4.440 7.222 239 1H2* U 23 1H2* U 23 -5.965 3.843 5.326 240 2HO* U 23 2HO* U 23 -6.344 1.592 6.745 241 H1* U 23 H1* U 23 -8.084 1.702 4.837 242 H3 U 23 H3 U 23 -8.429 2.326 0.255 243 H5 U 23 H5 U 23 -6.090 5.563 1.423 244 H6 U 23 H6 U 23 -6.453 4.932 3.786 245 1H5* G 24 1H5* G 24 -8.728 4.627 9.752 246 2H5* G 24 2H5* G 24 -8.577 4.488 11.516 247 H4* G 24 H4* G 24 -10.845 3.399 11.722 248 H3* G 24 H3* G 24 -10.670 2.895 8.836 249 1H2* G 24 1H2* G 24 -12.168 4.208 8.420 250 2HO* G 24 2HO* G 24 -13.709 2.316 9.583 251 H1* G 24 H1* G 24 -13.065 5.060 11.209 252 H8 G 24 H8 G 24 -10.729 7.120 9.604 253 H1 G 24 H1 G 24 -16.485 8.834 7.314 254 1H2 G 24 1H2 G 24 -17.601 5.950 8.818 255 2H2 G 24 2H2 G 24 -17.905 7.253 7.646 256 1H5* G 25 1H5* G 25 -10.462 0.941 6.759 257 2H5* G 25 2H5* G 25 -11.727 2.203 6.730 258 H4* G 25 H4* G 25 -13.197 -0.026 5.788 259 H3* G 25 H3* G 25 -10.286 -0.065 4.657 260 1H2* G 25 1H2* G 25 -11.055 -0.384 2.622 261 2HO* G 25 2HO* G 25 -12.415 -1.909 2.280 262 H1* G 25 H1* G 25 -13.621 0.866 2.963 263 H8 G 25 H8 G 25 -10.902 3.159 3.903 264 H1 G 25 H1 G 25 -12.061 2.907 -2.452 265 1H2 G 25 1H2 G 25 -13.307 1.151 -2.831 266 2H2 G 25 2H2 G 25 -13.996 0.225 -1.469 267 1H5* A 26 1H5* A 26 -12.268 -3.933 3.411 268 2H5* A 26 2H5* A 26 -11.356 -5.447 3.168 269 H4* A 26 H4* A 26 -12.265 -4.623 0.994 270 H3* A 26 H3* A 26 -9.221 -4.517 1.348 271 1H2* A 26 1H2* A 26 -8.923 -3.596 -0.633 272 2HO* A 26 2HO* A 26 -9.949 -5.336 -1.714 273 H1* A 26 H1* A 26 -11.771 -2.741 -0.951 274 H8 A 26 H8 A 26 -9.906 -0.548 1.282 275 1H6 A 26 1H6 A 26 -8.793 3.320 -3.277 276 2H6 A 26 2H6 A 26 -8.438 2.906 -1.625 277 H2 A 26 H2 A 26 -10.182 -0.582 -5.127 278 1H5* G 27 1H5* G 27 -10.537 -7.081 -2.768 279 2H5* G 27 2H5* G 27 -9.336 -8.380 -2.853 280 H4* G 27 H4* G 27 -9.403 -7.066 -4.963 281 H3* G 27 H3* G 27 -6.795 -6.653 -3.511 282 1H2* G 27 1H2* G 27 -5.973 -5.485 -5.434 283 2HO* G 27 2HO* G 27 -7.353 -7.229 -6.535 284 H1* G 27 H1* G 27 -8.440 -4.340 -6.101 285 H8 G 27 H8 G 27 -8.047 -3.828 -2.529 286 H1 G 27 H1 G 27 -5.228 0.796 -5.933 287 1H2 G 27 1H2 G 27 -5.119 0.239 -8.056 288 2H2 G 27 2H2 G 27 -5.934 -1.156 -8.717 289 1H5* A 28 1H5* A 28 -4.608 -7.262 -4.198 290 2H5* A 28 2H5* A 28 -3.517 -8.635 -3.857 291 H4* A 28 H4* A 28 -3.158 -7.995 -1.654 292 H3* A 28 H3* A 28 -5.844 -7.208 -1.452 293 1H2* A 28 1H2* A 28 -5.708 -5.098 -2.583 294 2HO* A 28 2HO* A 28 -4.931 -4.609 0.066 295 H1* A 28 H1* A 28 -3.024 -4.563 -1.279 296 H8 A 28 H8 A 28 -4.284 -4.919 -4.826 297 1H6 A 28 1H6 A 28 -2.251 0.918 -5.600 298 2H6 A 28 2H6 A 28 -3.090 -0.385 -6.374 299 H2 A 28 H2 A 28 -1.809 -0.272 -1.275 300 1H5* A 29 1H5* A 29 -1.377 -5.863 -0.787 301 2H5* A 29 2H5* A 29 -0.963 -7.574 -0.544 302 H4* A 29 H4* A 29 0.446 -5.047 0.247 303 H3* A 29 H3* A 29 1.396 -7.858 -0.433 304 1H2* A 29 1H2* A 29 2.774 -8.127 1.622 305 2HO* A 29 2HO* A 29 4.151 -6.521 0.759 306 H1* A 29 H1* A 29 1.852 -6.078 3.241 307 H8 A 29 H8 A 29 -0.115 -9.053 2.295 308 1H6 A 29 1H6 A 29 1.474 -11.105 7.837 309 2H6 A 29 2H6 A 29 0.562 -11.295 6.326 310 H2 A 29 H2 A 29 3.315 -6.808 7.024 311 1H5* A 30 1H5* A 30 1.970 -7.829 -3.023 312 2H5* A 30 2H5* A 30 3.215 -8.149 -4.276 313 H4* A 30 H4* A 30 1.259 -7.219 -5.395 314 H3* A 30 H3* A 30 3.644 -5.418 -5.167 315 1H2* A 30 1H2* A 30 2.523 -3.569 -5.209 316 2HO* A 30 2HO* A 30 2.354 -4.133 -7.463 317 H1* A 30 H1* A 30 -0.315 -4.607 -5.466 318 H8 A 30 H8 A 30 0.587 -4.365 -2.076 319 1H6 A 30 1H6 A 30 1.170 1.786 -1.963 320 2H6 A 30 2H6 A 30 1.176 0.409 -0.851 321 H2 A 30 H2 A 30 0.652 0.715 -6.081 322 1H5* C 31 1H5* C 31 5.744 -3.231 -9.093 323 2H5* C 31 2H5* C 31 5.940 -3.653 -7.369 324 H4* C 31 H4* C 31 3.443 -2.024 -8.386 325 H3* C 31 H3* C 31 6.105 -0.982 -7.323 326 1H2* C 31 1H2* C 31 5.081 0.755 -6.135 327 2HO* C 31 2HO* C 31 3.649 1.547 -7.613 328 H1* C 31 H1* C 31 2.766 -0.825 -5.633 329 1H4 C 31 1H4 C 31 5.087 -0.724 0.247 330 2H4 C 31 2H4 C 31 5.538 -2.418 0.036 331 H5 C 31 H5 C 31 5.582 -3.377 -2.140 332 H6 C 31 H6 C 31 4.930 -3.136 -4.474 333 1H5* A 32 1H5* A 32 6.671 3.898 -9.139 334 2H5* A 32 2H5* A 32 8.285 3.254 -9.486 335 H4* A 32 H4* A 32 7.991 4.883 -7.502 336 H3* A 32 H3* A 32 9.193 2.155 -6.893 337 1H2* A 32 1H2* A 32 9.942 3.137 -4.841 338 2HO* A 32 2HO* A 32 10.615 4.952 -4.769 339 H1* A 32 H1* A 32 7.714 4.570 -4.531 340 H8 A 32 H8 A 32 6.594 1.002 -4.973 341 1H6 A 32 1H6 A 32 7.652 0.118 0.942 342 2H6 A 32 2H6 A 32 6.860 -0.232 -0.548 343 H2 A 32 H2 A 32 9.385 4.307 -0.166 344 1H5* G 33 1H5* G 33 12.385 4.941 -6.551 345 2H5* G 33 2H5* G 33 14.007 4.216 -6.757 346 H4* G 33 H4* G 33 13.584 5.324 -4.567 347 H3* G 33 H3* G 33 14.222 2.294 -4.473 348 1H2* G 33 1H2* G 33 14.299 2.529 -2.032 349 2HO* G 33 2HO* G 33 15.200 4.701 -2.637 350 H1* G 33 H1* G 33 12.097 3.988 -1.792 351 H8 G 33 H8 G 33 11.139 1.716 -4.635 352 H1 G 33 H1 G 33 10.485 -0.714 1.288 353 1H2 G 33 1H2 G 33 11.260 0.645 2.719 354 2H2 G 33 2H2 G 33 12.448 1.852 2.224 355 1H5* C 34 1H5* C 34 16.387 1.050 -3.682 356 2H5* C 34 2H5* C 34 18.150 0.811 -3.821 357 H4* C 34 H4* C 34 18.224 1.377 -1.176 358 H3* C 34 H3* C 34 16.856 -1.049 -2.473 359 1H2* C 34 1H2* C 34 16.854 -2.202 -0.479 360 2HO* C 34 2HO* C 34 18.875 -0.790 0.198 361 H1* C 34 H1* C 34 15.736 0.136 0.802 362 1H4 C 34 1H4 C 34 11.500 -4.253 -1.222 363 2H4 C 34 2H4 C 34 11.216 -3.505 -2.781 364 H5 C 34 H5 C 34 12.447 -1.320 -3.278 365 H6 C 34 H6 C 34 14.226 0.195 -2.451 366 1H5* C 35 1H5* C 35 19.609 -3.602 -0.297 367 2H5* C 35 2H5* C 35 20.796 -4.104 -1.549 368 H4* C 35 H4* C 35 19.879 -6.031 -0.108 369 H3* C 35 H3* C 35 19.437 -6.018 -3.151 370 1H2* C 35 1H2* C 35 18.192 -7.994 -3.090 371 2HO* C 35 2HO* C 35 19.947 -8.525 -1.437 372 H1* C 35 H1* C 35 16.995 -7.543 -0.522 373 1H4 C 35 1H4 C 35 11.958 -6.001 -4.214 374 2H4 C 35 2H4 C 35 12.746 -4.621 -4.921 375 H5 C 35 H5 C 35 14.998 -3.955 -4.214 376 H6 C 35 H6 C 35 16.969 -4.590 -2.931 377 1H THR 1 1H THR 1 1.033 11.399 2.469 378 2H THR 1 2H THR 1 0.835 9.788 2.073 379 HA THR 1 HA THR 1 -1.211 11.912 2.124 380 HB THR 1 HB THR 1 0.090 11.433 0.000 381 HG1 THR 1 1HG THR 1 -1.698 11.532 -1.267 382 1HG2 THR 1 3HG2 THR 1 -0.090 8.723 -0.012 383 2HG2 THR 1 2HG2 THR 1 -1.762 9.079 -0.618 384 3HG2 THR 1 1HG2 THR 1 -0.385 9.655 -1.520 385 H ARG 2 H ARG 2 -3.333 10.396 0.930 386 HA ARG 2 HA ARG 2 -4.506 9.203 3.209 387 1HB ARG 2 2HB ARG 2 -5.648 10.257 1.165 388 2HB ARG 2 1HB ARG 2 -5.208 8.780 0.263 389 1HG ARG 2 2HG ARG 2 -6.584 7.435 2.059 390 2HG ARG 2 1HG ARG 2 -6.935 8.995 2.847 391 1HD ARG 2 2HD ARG 2 -8.806 8.203 1.455 392 2HD ARG 2 1HD ARG 2 -8.177 9.823 0.949 393 HE ARG 2 HE ARG 2 -6.921 8.752 -0.877 394 1HH1 ARG 2 1HH1 ARG 2 -9.707 6.838 0.141 395 2HH1 ARG 2 2HH1 ARG 2 -9.291 5.536 -0.810 396 1HH2 ARG 2 2HH2 ARG 2 -6.330 6.726 -1.977 397 2HH2 ARG 2 1HH2 ARG 2 -7.273 5.444 -1.463 398 H GLN 3 H GLN 3 -2.478 8.052 0.652 399 HA GLN 3 HA GLN 3 -2.774 5.236 1.144 400 1HB GLN 3 2HB GLN 3 -0.968 6.718 -0.860 401 2HB GLN 3 1HB GLN 3 -0.987 4.968 -0.583 402 1HG GLN 3 2HG GLN 3 -2.437 4.950 -2.314 403 2HG GLN 3 1HG GLN 3 -3.585 5.133 -0.941 404 1HE2 GLN 3 1HE2 GLN 3 -3.307 8.601 -3.214 405 2HE2 GLN 3 2HE2 GLN 3 -1.962 7.468 -3.331 406 H ALA 4 H ALA 4 -1.085 7.624 2.920 407 HA ALA 4 HA ALA 4 1.253 6.053 3.491 408 1HB ALA 4 2HB ALA 4 1.065 8.714 3.956 409 2HB ALA 4 1HB ALA 4 0.509 8.194 5.604 410 3HB ALA 4 3HB ALA 4 2.043 7.637 4.920 411 H ARG 5 H ARG 5 -1.760 6.906 5.276 412 HA ARG 5 HA ARG 5 -1.727 5.329 7.535 413 1HB ARG 5 2HB ARG 5 -4.049 6.032 5.631 414 2HB ARG 5 1HB ARG 5 -4.312 5.488 7.296 415 1HG ARG 5 2HG ARG 5 -2.865 8.151 6.457 416 2HG ARG 5 1HG ARG 5 -4.626 7.992 6.606 417 1HD ARG 5 2HD ARG 5 -2.756 7.585 9.047 418 2HD ARG 5 1HD ARG 5 -3.522 9.143 8.559 419 HE ARG 5 HE ARG 5 -5.709 7.849 8.518 420 1HH1 ARG 5 2HH2 ARG 5 -3.404 5.802 10.045 421 2HH1 ARG 5 1HH2 ARG 5 -4.735 4.694 10.133 422 1HH2 ARG 5 2HH1 ARG 5 -7.005 6.581 9.079 423 2HH2 ARG 5 1HH1 ARG 5 -6.499 5.087 9.852 424 H ARG 6 H ARG 6 -2.956 4.563 4.113 425 HA ARG 6 HA ARG 6 -3.475 1.916 4.572 426 1HB ARG 6 2HB ARG 6 -4.031 3.802 2.578 427 2HB ARG 6 1HB ARG 6 -2.720 2.850 1.808 428 1HG ARG 6 2HG ARG 6 -4.161 0.777 2.412 429 2HG ARG 6 1HG ARG 6 -5.533 1.890 2.769 430 1HD ARG 6 2HD ARG 6 -5.473 2.736 0.450 431 2HD ARG 6 1HD ARG 6 -4.003 2.009 0.087 432 HE ARG 6 HE ARG 6 -5.612 0.451 -0.837 433 1HH1 ARG 6 1HH1 ARG 6 -7.200 -0.094 2.203 434 2HH1 ARG 6 2HH1 ARG 6 -6.407 -1.590 2.490 435 1HH2 ARG 6 2HH2 ARG 6 -4.561 -1.279 -0.609 436 2HH2 ARG 6 1HH2 ARG 6 -5.502 -2.491 0.112 437 H ASN 7 H ASN 7 -0.288 3.005 4.744 438 HA ASN 7 HA ASN 7 0.737 0.351 3.992 439 1HB ASN 7 2HB ASN 7 1.843 3.070 3.236 440 2HB ASN 7 1HB ASN 7 3.010 1.810 3.410 441 1HD2 ASN 7 1HD2 ASN 7 1.497 2.394 0.046 442 2HD2 ASN 7 2HD2 ASN 7 1.167 3.381 1.405 443 H ARG 8 H ARG 8 1.150 3.183 6.348 444 HA ARG 8 HA ARG 8 2.995 1.904 7.937 445 1HB ARG 8 2HB ARG 8 2.642 4.279 7.772 446 2HB ARG 8 1HB ARG 8 0.980 4.190 8.412 447 1HG ARG 8 2HG ARG 8 3.727 3.939 9.825 448 2HG ARG 8 1HG ARG 8 2.508 5.227 9.916 449 1HD ARG 8 2HD ARG 8 2.345 4.210 12.033 450 2HD ARG 8 1HD ARG 8 0.962 3.421 11.151 451 HE ARG 8 HE ARG 8 3.530 1.965 10.851 452 1HH1 ARG 8 2HH1 ARG 8 0.812 2.015 13.322 453 2HH1 ARG 8 1HH1 ARG 8 1.337 0.362 13.665 454 1HH2 ARG 8 2HH2 ARG 8 4.085 0.490 11.688 455 2HH2 ARG 8 1HH2 ARG 8 3.368 -0.391 13.019 456 H ARG 9 H ARG 9 -0.591 2.354 8.546 457 HA ARG 9 HA ARG 9 -0.596 0.717 10.811 458 1HB ARG 9 2HB ARG 9 -2.361 2.524 9.879 459 2HB ARG 9 1HB ARG 9 -3.219 1.132 9.210 460 1HG ARG 9 2HG ARG 9 -2.332 1.677 12.128 461 2HG ARG 9 1HG ARG 9 -3.963 2.076 11.550 462 1HD ARG 9 2HD ARG 9 -2.983 -0.876 11.699 463 2HD ARG 9 1HD ARG 9 -3.648 0.056 13.104 464 HE ARG 9 HE ARG 9 -5.381 0.234 10.729 465 1HH1 ARG 9 1HH1 ARG 9 -5.065 -1.601 13.844 466 2HH1 ARG 9 2HH1 ARG 9 -6.771 -1.746 13.928 467 1HH2 ARG 9 2HH2 ARG 9 -7.162 0.023 10.863 468 2HH2 ARG 9 1HH2 ARG 9 -8.032 -0.673 12.178 469 H ARG 10 H ARG 10 -1.520 0.118 7.479 470 HA ARG 10 HA ARG 10 -2.255 -2.442 7.399 471 1HB ARG 10 2HB ARG 10 -2.349 -0.654 5.637 472 2HB ARG 10 1HB ARG 10 -0.684 -1.124 5.190 473 1HG ARG 10 2HG ARG 10 -2.804 -3.323 5.369 474 2HG ARG 10 1HG ARG 10 -3.191 -2.036 4.206 475 1HD ARG 10 2HD ARG 10 -0.610 -3.720 3.991 476 2HD ARG 10 1HD ARG 10 -2.184 -4.042 3.153 477 HE ARG 10 HE ARG 10 -1.316 -1.240 2.823 478 1HH1 ARG 10 1HH1 ARG 10 -2.338 -3.771 0.852 479 2HH1 ARG 10 2HH1 ARG 10 -1.790 -2.834 -0.440 480 1HH2 ARG 10 1HH2 ARG 10 0.509 -1.031 1.043 481 2HH2 ARG 10 2HH2 ARG 10 0.079 -1.851 -0.326 482 H ARG 11 H ARG 11 1.452 -1.611 6.831 483 HA ARG 11 HA ARG 11 2.004 -4.265 6.610 484 1HB ARG 11 2HB ARG 11 3.916 -2.020 7.215 485 2HB ARG 11 1HB ARG 11 4.289 -3.770 6.980 486 1HG ARG 11 2HG ARG 11 2.994 -3.507 4.635 487 2HG ARG 11 1HG ARG 11 3.184 -1.754 4.978 488 1HD ARG 11 2HD ARG 11 5.020 -1.913 3.707 489 2HD ARG 11 1HD ARG 11 5.877 -2.619 5.176 490 HE ARG 11 HE ARG 11 5.495 -3.896 2.661 491 1HH1 ARG 11 2HH1 ARG 11 5.804 -4.793 6.091 492 2HH1 ARG 11 1HH1 ARG 11 5.466 -6.489 5.636 493 1HH2 ARG 11 1HH2 ARG 11 4.912 -6.227 2.674 494 2HH2 ARG 11 2HH2 ARG 11 5.332 -7.111 4.098 495 H TRP 12 H TRP 12 1.895 -2.412 9.743 496 HA TRP 12 HA TRP 12 2.589 -4.782 11.256 497 1HB TRP 12 2HB TRP 12 3.181 -2.670 12.272 498 2HB TRP 12 1HB TRP 12 1.508 -2.094 12.262 499 HD1 TRP 12 HD1 TRP 12 -0.188 -3.903 14.050 500 HE1 TRP 12 HE1 TRP 12 0.393 -4.202 16.543 501 HE3 TRP 12 HE3 TRP 12 4.886 -3.030 13.820 502 HZ2 TRP 12 HZ2 TRP 12 2.682 -4.251 18.153 503 HZ3 TRP 12 HZ3 TRP 12 6.186 -3.202 15.929 504 HH2 TRP 12 HH2 TRP 12 5.106 -3.783 18.040 505 H ARG 13 H ARG 13 -0.698 -3.310 10.411 506 HA ARG 13 HA ARG 13 -2.542 -4.834 11.664 507 1HB ARG 13 2HB ARG 13 -3.031 -2.783 10.641 508 2HB ARG 13 1HB ARG 13 -2.493 -3.386 9.051 509 1HG ARG 13 2HG ARG 13 -4.506 -5.071 9.116 510 2HG ARG 13 1HG ARG 13 -4.970 -4.165 10.593 511 1HD ARG 13 2HD ARG 13 -6.259 -3.119 9.127 512 2HD ARG 13 1HD ARG 13 -4.825 -2.025 8.942 513 HE ARG 13 HE ARG 13 -4.658 -4.131 6.875 514 1HH1 ARG 13 2HH1 ARG 13 -6.470 -1.127 7.229 515 2HH1 ARG 13 1HH1 ARG 13 -7.639 -1.699 6.017 516 1HH2 ARG 13 2HH2 ARG 13 -5.684 -4.527 5.344 517 2HH2 ARG 13 1HH2 ARG 13 -7.277 -3.821 5.010 518 H GLU 14 H GLU 14 -1.293 -5.496 8.265 519 HA GLU 14 HA GLU 14 -2.889 -7.605 7.604 520 1HB GLU 14 2HB GLU 14 -0.105 -7.087 6.604 521 2HB GLU 14 1HB GLU 14 -1.300 -8.267 5.977 522 1HG GLU 14 2HG GLU 14 -1.634 -5.146 5.913 523 2HG GLU 14 1HG GLU 14 -1.446 -6.302 4.549 524 H ARG 15 H ARG 15 0.013 -7.791 9.654 525 HA ARG 15 HA ARG 15 0.227 -10.564 9.962 526 1HB ARG 15 2HB ARG 15 1.128 -8.217 11.724 527 2HB ARG 15 1HB ARG 15 1.434 -9.909 12.197 528 1HG ARG 15 2HG ARG 15 2.633 -10.326 10.012 529 2HG ARG 15 1HG ARG 15 2.418 -8.573 9.632 530 1HD ARG 15 2HD ARG 15 4.083 -9.628 12.017 531 2HD ARG 15 1HD ARG 15 4.719 -9.225 10.386 532 HE ARG 15 HE ARG 15 3.604 -7.251 12.385 533 1HH1 ARG 15 2HH1 ARG 15 4.548 -7.343 9.009 534 2HH1 ARG 15 1HH1 ARG 15 5.716 -6.048 9.179 535 1HH2 ARG 15 2HH2 ARG 15 4.734 -5.152 12.295 536 2HH2 ARG 15 1HH2 ARG 15 5.379 -4.789 10.733 537 H GLN 16 H GLN 16 -2.242 -8.513 11.280 538 HA GLN 16 HA GLN 16 -3.120 -10.480 13.282 539 1HB GLN 16 2HB GLN 16 -4.542 -7.814 12.502 540 2HB GLN 16 1HB GLN 16 -5.077 -8.989 13.728 541 1HG GLN 16 2HG GLN 16 -4.263 -7.493 15.168 542 2HG GLN 16 1HG GLN 16 -2.726 -8.384 14.942 543 1HE2 GLN 16 1HE2 GLN 16 -1.157 -5.701 13.166 544 2HE2 GLN 16 2HE2 GLN 16 -1.063 -7.322 13.768 545 H ARG 17 H ARG 17 -4.269 -8.788 10.508 546 HA ARG 17 HA ARG 17 -6.545 -10.308 9.671 547 1HB ARG 17 2HB ARG 17 -6.287 -7.823 9.056 548 2HB ARG 17 1HB ARG 17 -4.897 -8.206 8.007 549 1HG ARG 17 2HG ARG 17 -7.748 -9.323 7.534 550 2HG ARG 17 1HG ARG 17 -7.259 -7.709 7.008 551 1HD ARG 17 2HD ARG 17 -5.376 -9.797 5.933 552 2HD ARG 17 1HD ARG 17 -7.067 -10.046 5.379 553 HE ARG 17 HE ARG 17 -5.277 -7.714 4.972 554 1HH1 ARG 17 1HH1 ARG 17 -8.202 -9.305 3.686 555 2HH1 ARG 17 2HH1 ARG 17 -8.040 -8.226 2.269 556 1HH2 ARG 17 2HH2 ARG 17 -5.697 -6.507 2.960 557 2HH2 ARG 17 1HH2 ARG 17 -7.181 -6.788 2.161 No H/Q in entry = 557 Start of MODEL 5 1 H4* G 1 H4* G 1 10.805 -11.919 4.496 2 H3* G 1 H3* G 1 8.648 -9.914 3.534 3 1H2* G 1 1H2* G 1 10.084 -8.191 3.802 4 2HO* G 1 2HO* G 1 10.776 -8.965 5.919 5 H1* G 1 H1* G 1 12.384 -9.745 2.987 6 H8 G 1 H8 G 1 9.310 -9.897 0.741 7 H1 G 1 H1 G 1 13.323 -4.986 -0.403 8 1H2 G 1 1H2 G 1 14.903 -5.043 1.205 9 2H2 G 1 2H2 G 1 14.660 -6.048 2.675 10 1H5* G 2 1H5* G 2 10.042 -8.982 7.977 11 2H5* G 2 2H5* G 2 8.701 -8.158 8.809 12 H4* G 2 H4* G 2 10.708 -7.000 9.218 13 H3* G 2 H3* G 2 9.154 -5.331 7.148 14 1H2* G 2 1H2* G 2 10.806 -3.508 7.851 15 2HO* G 2 2HO* G 2 10.566 -4.656 10.023 16 H1* G 2 H1* G 2 12.796 -5.053 7.674 17 H8 G 2 H8 G 2 10.887 -6.501 4.808 18 H1 G 2 H1 G 2 13.523 -0.904 3.238 19 1H2 G 2 1H2 G 2 14.469 0.073 4.926 20 2H2 G 2 2H2 G 2 13.856 -0.169 6.567 21 1H5* C 3 1H5* C 3 9.553 -1.945 11.035 22 2H5* C 3 2H5* C 3 7.820 -1.477 11.143 23 H4* C 3 H4* C 3 9.391 0.444 10.523 24 H3* C 3 H3* C 3 7.431 -0.430 8.356 25 1H2* C 3 1H2* C 3 8.171 1.339 6.916 26 2HO* C 3 2HO* C 3 8.534 3.095 7.823 27 H1* C 3 H1* C 3 10.640 1.021 7.295 28 1H4 C 3 1H4 C 3 9.116 -2.293 2.047 29 2H4 C 3 2H4 C 3 8.765 -3.729 3.013 30 H5 C 3 H5 C 3 8.859 -3.726 5.319 31 H6 C 3 H6 C 3 9.279 -2.428 7.359 32 1H5* U 4 1H5* U 4 6.541 3.759 9.724 33 2H5* U 4 2H5* U 4 4.938 4.521 9.454 34 H4* U 4 H4* U 4 6.822 5.609 8.175 35 H3* U 4 H3* U 4 4.572 4.266 6.600 36 1H2* U 4 1H2* U 4 5.528 5.118 4.550 37 2HO* U 4 2HO* U 4 6.073 7.114 5.416 38 H1* U 4 H1* U 4 7.981 4.481 5.074 39 H3 U 4 H3 U 4 6.746 1.365 1.987 40 H5 U 4 H5 U 4 5.717 -0.463 5.655 41 H6 U 4 H6 U 4 6.308 1.714 6.720 42 1H5* G 5 1H5* G 5 5.754 8.720 4.858 43 2H5* G 5 2H5* G 5 4.215 9.399 4.476 44 H4* G 5 H4* G 5 6.009 9.044 2.430 45 H3* G 5 H3* G 5 3.196 9.287 2.598 46 1H2* G 5 1H2* G 5 3.005 6.953 2.252 47 2HO* G 5 2HO* G 5 2.979 8.782 0.224 48 H1* G 5 H1* G 5 4.856 7.044 0.011 49 H8 G 5 H8 G 5 4.090 5.111 3.158 50 H1 G 5 H1 G 5 4.289 1.149 -1.884 51 1H2 G 5 1H2 G 5 4.898 2.090 -3.621 52 2H2 G 5 2H2 G 5 5.102 3.835 -3.843 53 1H5* G 6 1H5* G 6 4.184 12.101 -2.656 54 2H5* G 6 2H5* G 6 2.877 11.171 -1.901 55 H4* G 6 H4* G 6 5.413 9.963 -3.256 56 H3* G 6 H3* G 6 2.483 10.253 -4.049 57 1H2* G 6 1H2* G 6 3.035 8.441 -5.855 58 2HO* G 6 2HO* G 6 5.040 9.754 -5.815 59 H1* G 6 H1* G 6 4.803 7.336 -3.787 60 H8 G 6 H8 G 6 2.577 7.006 -1.460 61 H1 G 6 H1 G 6 1.605 2.033 -5.295 62 1H2 G 6 1H2 G 6 3.009 3.969 -7.811 63 2H2 G 6 2H2 G 6 2.273 2.430 -7.408 64 1H5* A 7 1H5* A 7 -0.111 11.614 -6.420 65 2H5* A 7 2H5* A 7 0.807 10.389 -5.509 66 H4* A 7 H4* A 7 1.236 10.396 -8.555 67 H3* A 7 H3* A 7 -1.328 9.554 -7.114 68 1H2* A 7 1H2* A 7 -1.739 7.837 -8.593 69 2HO* A 7 2HO* A 7 -0.661 9.444 -10.217 70 H1* A 7 H1* A 7 1.009 7.078 -8.736 71 H8 A 7 H8 A 7 0.663 7.576 -5.066 72 1H6 A 7 1H6 A 7 -1.354 3.724 -3.456 73 2H6 A 7 2H6 A 7 -1.868 2.265 -4.103 74 H2 A 7 H2 A 7 -2.218 2.924 -8.597 75 1H5* C 8 1H5* C 8 -5.529 9.406 -9.038 76 2H5* C 8 2H5* C 8 -4.310 8.626 -8.020 77 H4* C 8 H4* C 8 -4.415 7.827 -11.027 78 H3* C 8 H3* C 8 -6.552 7.273 -8.910 79 1H2* C 8 1H2* C 8 -6.740 5.001 -9.306 80 2HO* C 8 2HO* C 8 -7.041 5.153 -11.608 81 H1* C 8 H1* C 8 -4.378 4.387 -9.914 82 1H4 C 8 1H4 C 8 -5.054 2.955 -3.500 83 2H4 C 8 2H4 C 8 -4.251 4.469 -3.234 84 H5 C 8 H5 C 8 -4.077 6.201 -4.786 85 H6 C 8 H6 C 8 -4.100 6.803 -7.138 86 1H5* U 9 1H5* U 9 -8.590 4.711 -13.581 87 2H5* U 9 2H5* U 9 -10.023 5.764 -13.333 88 H4* U 9 H4* U 9 -10.304 3.283 -12.581 89 H3* U 9 H3* U 9 -10.601 5.437 -10.445 90 1H2* U 9 1H2* U 9 -11.436 3.896 -9.165 91 2HO* U 9 2HO* U 9 -12.701 2.705 -10.653 92 H1* U 9 H1* U 9 -9.661 1.852 -9.835 93 H3 U 9 H3 U 9 -9.111 2.838 -5.231 94 H5 U 9 H5 U 9 -8.278 6.421 -7.348 95 H6 U 9 H6 U 9 -8.660 5.293 -9.321 96 1H5* C 10 1H5* C 10 -15.631 4.152 -9.448 97 2H5* C 10 2H5* C 10 -13.966 4.579 -8.966 98 H4* C 10 H4* C 10 -14.943 1.625 -9.154 99 H3* C 10 H3* C 10 -14.884 3.535 -6.754 100 1H2* C 10 1H2* C 10 -14.638 1.650 -5.288 101 2HO* C 10 2HO* C 10 -15.439 0.184 -7.452 102 H1* C 10 H1* C 10 -12.439 0.878 -6.586 103 1H4 C 10 1H4 C 10 -10.930 5.433 -2.566 104 2H4 C 10 2H4 C 10 -10.542 6.708 -3.710 105 H5 C 10 H5 C 10 -11.516 6.139 -6.121 106 H6 C 10 H6 C 10 -12.411 4.306 -7.533 107 1H5* G 11 1H5* G 11 -18.069 0.814 -5.415 108 2H5* G 11 2H5* G 11 -19.526 1.639 -4.763 109 H4* G 11 H4* G 11 -18.423 0.147 -3.062 110 H3* G 11 H3* G 11 -18.121 3.117 -2.572 111 1H2* G 11 1H2* G 11 -17.364 2.517 -0.210 112 2HO* G 11 2HO* G 11 -18.786 0.415 -0.334 113 H1* G 11 H1* G 11 -15.601 0.961 -1.171 114 H8 G 11 H8 G 11 -15.365 3.167 -4.221 115 H1 G 11 H1 G 11 -12.852 6.381 0.691 116 1H2 G 11 1H2 G 11 -13.262 5.514 2.640 117 2H2 G 11 2H2 G 11 -13.988 3.900 2.868 118 1H5* U 12 1H5* U 12 -20.590 1.281 1.874 119 2H5* U 12 2H5* U 12 -21.962 2.379 2.199 120 H4* U 12 H4* U 12 -19.845 2.755 3.628 121 H3* U 12 H3* U 12 -20.948 4.904 1.780 122 1H2* U 12 1H2* U 12 -19.399 6.245 2.093 123 2HO* U 12 2HO* U 12 -19.699 6.503 4.249 124 H1* U 12 H1* U 12 -17.273 4.511 2.968 125 H3 U 12 H3 U 12 -15.691 7.681 0.042 126 H5 U 12 H5 U 12 -17.943 5.100 -2.455 127 H6 U 12 H6 U 12 -18.667 3.959 -0.318 128 1H5* A 13 1H5* A 13 -20.653 7.222 6.079 129 2H5* A 13 2H5* A 13 -22.038 8.329 5.971 130 H4* A 13 H4* A 13 -19.818 9.423 6.394 131 H3* A 13 H3* A 13 -21.143 10.291 3.795 132 1H2* A 13 1H2* A 13 -19.264 11.908 3.514 133 2HO* A 13 2HO* A 13 -18.759 12.920 5.187 134 H1* A 13 H1* A 13 -17.401 10.389 4.205 135 H8 A 13 H8 A 13 -19.553 8.111 2.384 136 1H6 A 13 1H6 A 13 -17.626 10.447 -3.126 137 2H6 A 13 2H6 A 13 -18.595 9.250 -2.379 138 H2 A 13 H2 A 13 -16.229 13.196 0.415 139 1H5* C 14 1H5* C 14 -20.649 13.564 6.631 140 2H5* C 14 2H5* C 14 -21.790 14.944 6.612 141 H4* C 14 H4* C 14 -19.531 15.805 5.951 142 H3* C 14 H3* C 14 -21.411 15.544 3.784 143 1H2* C 14 1H2* C 14 -19.641 17.112 2.541 144 2HO* C 14 2HO* C 14 -19.027 17.976 4.762 145 H1* C 14 H1* C 14 -17.908 15.223 2.843 146 1H4 C 14 1H4 C 14 -20.390 12.804 -2.349 147 2H4 C 14 2H4 C 14 -21.735 12.063 -1.570 148 H5 C 14 H5 C 14 -21.616 11.898 1.006 149 H6 C 14 H6 C 14 -20.705 13.001 3.013 150 1H5* U 15 1H5* U 15 -20.107 20.885 3.624 151 2H5* U 15 2H5* U 15 -21.782 21.504 3.415 152 H4* U 15 H4* U 15 -20.300 21.454 1.352 153 H3* U 15 H3* U 15 -22.671 19.519 1.209 154 1H2* U 15 1H2* U 15 -22.384 19.243 -0.933 155 2HO* U 15 2HO* U 15 -20.226 21.127 -0.790 156 H1* U 15 H1* U 15 -19.807 18.681 -0.700 157 H3 U 15 H3 U 15 -22.574 15.209 -1.830 158 H5 U 15 H5 U 15 -22.801 15.594 2.450 159 H6 U 15 H6 U 15 -21.469 17.640 2.157 160 1H5* U 16 1H5* U 16 -26.026 21.628 -2.689 161 2H5* U 16 2H5* U 16 -25.371 19.998 -2.933 162 H4* U 16 H4* U 16 -25.338 21.579 -4.893 163 H3* U 16 H3* U 16 -23.417 19.732 -4.985 164 1H2* U 16 1H2* U 16 -22.083 20.959 -3.309 165 2HO* U 16 2HO* U 16 -20.467 20.334 -4.779 166 H1* U 16 H1* U 16 -22.263 23.068 -5.387 167 H3 U 16 H3 U 16 -19.206 25.766 -3.082 168 H5 U 16 H5 U 16 -21.254 23.624 -0.027 169 H6 U 16 H6 U 16 -22.560 22.576 -1.862 170 1H5* C 17 1H5* C 17 -22.337 18.889 -7.431 171 2H5* C 17 2H5* C 17 -23.056 18.304 -8.972 172 H4* C 17 H4* C 17 -22.720 16.450 -7.633 173 H3* C 17 H3* C 17 -25.484 17.193 -8.015 174 1H2* C 17 1H2* C 17 -25.916 17.344 -5.691 175 2HO* C 17 2HO* C 17 -26.138 14.793 -6.872 176 H1* C 17 H1* C 17 -23.928 15.168 -5.409 177 1H4 C 17 1H4 C 17 -25.119 18.153 0.405 178 2H4 C 17 2H4 C 17 -25.575 16.514 0.834 179 H5 C 17 H5 C 17 -23.913 18.769 -1.962 180 H6 C 17 H6 C 17 -23.803 18.190 -4.007 181 1H5* G 18 1H5* G 18 -20.423 13.819 -10.124 182 2H5* G 18 2H5* G 18 -20.389 14.727 -8.577 183 H4* G 18 H4* G 18 -21.037 15.954 -11.343 184 H3* G 18 H3* G 18 -18.232 16.331 -10.176 185 1H2* G 18 1H2* G 18 -18.073 18.325 -10.502 186 2HO* G 18 2HO* G 18 -18.718 18.387 -12.711 187 H1* G 18 H1* G 18 -20.692 19.093 -9.917 188 H8 G 18 H8 G 18 -18.670 20.198 -8.580 189 H1 G 18 H1 G 18 -20.417 16.577 -3.516 190 1H2 G 18 1H2 G 18 -21.892 14.575 -5.808 191 2H2 G 18 2H2 G 18 -21.354 14.674 -4.138 192 1H5* G 19 1H5* G 19 -14.604 15.511 -11.308 193 2H5* G 19 2H5* G 19 -16.174 14.927 -10.691 194 H4* G 19 H4* G 19 -14.735 17.521 -9.711 195 H3* G 19 H3* G 19 -15.008 14.698 -8.572 196 1H2* G 19 1H2* G 19 -14.741 15.722 -6.309 197 2HO* G 19 2HO* G 19 -13.165 16.961 -6.310 198 H1* G 19 H1* G 19 -16.291 17.763 -6.824 199 H8 G 19 H8 G 19 -18.178 14.713 -8.223 200 H1 G 19 H1 G 19 -18.344 14.546 -1.867 201 1H2 G 19 1H2 G 19 -17.146 16.131 -0.892 202 2H2 G 19 2H2 G 19 -16.032 17.155 -1.804 203 1H5* U 20 1H5* U 20 -10.735 16.345 -7.254 204 2H5* U 20 2H5* U 20 -9.578 15.108 -6.663 205 H4* U 20 H4* U 20 -10.603 16.542 -4.811 206 H3* U 20 H3* U 20 -11.293 13.536 -4.760 207 1H2* U 20 1H2* U 20 -12.246 13.889 -2.747 208 2HO* U 20 2HO* U 20 -11.345 15.312 -1.395 209 H1* U 20 H1* U 20 -13.626 16.136 -3.383 210 H3 U 20 H3 U 20 -16.070 12.154 -2.378 211 H5 U 20 H5 U 20 -15.470 12.188 -6.551 212 H6 U 20 H6 U 20 -13.899 14.104 -6.195 213 1H5* A 21 1H5* A 21 -9.327 15.816 -0.960 214 2H5* A 21 2H5* A 21 -8.104 14.781 -0.181 215 H4* A 21 H4* A 21 -9.907 15.600 1.449 216 H3* A 21 H3* A 21 -9.607 12.692 0.803 217 1H2* A 21 1H2* A 21 -11.357 12.199 2.770 218 2HO* A 21 2HO* A 21 -10.254 14.089 3.642 219 H1* A 21 H1* A 21 -13.046 13.765 1.795 220 H8 A 21 H8 A 21 -11.589 13.095 -1.374 221 1H6 A 21 1H6 A 21 -15.189 8.281 -2.073 222 2H6 A 21 2H6 A 21 -14.032 9.478 -2.635 223 H2 A 21 H2 A 21 -15.201 9.491 2.476 224 1H5* C 22 1H5* C 22 -9.040 12.532 5.249 225 2H5* C 22 2H5* C 22 -7.704 11.496 5.823 226 H4* C 22 H4* C 22 -9.926 10.657 6.639 227 H3* C 22 H3* C 22 -8.464 9.016 4.594 228 1H2* C 22 1H2* C 22 -10.206 7.394 4.280 229 2HO* C 22 2HO* C 22 -11.078 8.435 6.678 230 H1* C 22 H1* C 22 -12.398 9.177 4.563 231 1H4 C 22 1H4 C 22 -11.842 8.163 -1.638 232 2H4 C 22 2H4 C 22 -10.775 9.574 -1.862 233 H5 C 22 H5 C 22 -10.083 10.775 0.043 234 H6 C 22 H6 C 22 -10.129 10.850 2.637 235 1H5* U 23 1H5* U 23 -10.248 5.176 5.903 236 2H5* U 23 2H5* U 23 -9.413 5.438 7.458 237 H4* U 23 H4* U 23 -9.475 3.053 6.967 238 H3* U 23 H3* U 23 -6.906 4.493 7.154 239 1H2* U 23 1H2* U 23 -5.999 4.123 5.363 240 2HO* U 23 2HO* U 23 -5.884 1.370 5.787 241 H1* U 23 H1* U 23 -7.562 1.620 4.517 242 H3 U 23 H3 U 23 -7.962 2.595 -0.116 243 H5 U 23 H5 U 23 -6.029 5.905 1.463 244 H6 U 23 H6 U 23 -6.397 5.060 3.736 245 1H5* G 24 1H5* G 24 -9.251 4.995 11.654 246 2H5* G 24 2H5* G 24 -9.612 3.250 11.535 247 H4* G 24 H4* G 24 -11.840 4.174 11.289 248 H3* G 24 H3* G 24 -10.680 3.737 8.595 249 1H2* G 24 1H2* G 24 -11.674 5.287 7.827 250 2HO* G 24 2HO* G 24 -13.474 3.501 8.362 251 H1* G 24 H1* G 24 -13.389 6.002 10.270 252 H8 G 24 H8 G 24 -10.498 7.902 9.753 253 H1 G 24 H1 G 24 -15.163 10.604 6.264 254 1H2 G 24 1H2 G 24 -16.995 9.116 6.051 255 2H2 G 24 2H2 G 24 -16.708 7.490 6.584 256 1H5* G 25 1H5* G 25 -10.364 -0.347 7.336 257 2H5* G 25 2H5* G 25 -9.686 1.056 6.448 258 H4* G 25 H4* G 25 -12.302 -0.505 5.806 259 H3* G 25 H3* G 25 -9.527 -0.282 4.469 260 1H2* G 25 1H2* G 25 -10.499 -0.687 2.466 261 2HO* G 25 2HO* G 25 -11.550 -2.592 3.242 262 H1* G 25 H1* G 25 -13.055 0.358 3.146 263 H8 G 25 H8 G 25 -10.661 2.933 3.745 264 H1 G 25 H1 G 25 -12.194 2.320 -2.417 265 1H2 G 25 1H2 G 25 -13.169 0.416 -2.792 266 2H2 G 25 2H2 G 25 -13.465 -0.827 -1.550 267 1H5* A 26 1H5* A 26 -7.322 -2.386 1.813 268 2H5* A 26 2H5* A 26 -8.516 -1.096 1.983 269 H4* A 26 H4* A 26 -9.878 -3.810 1.758 270 H3* A 26 H3* A 26 -7.713 -2.873 -0.223 271 1H2* A 26 1H2* A 26 -8.968 -3.204 -2.202 272 2HO* A 26 2HO* A 26 -9.724 -5.038 -0.664 273 H1* A 26 H1* A 26 -11.171 -2.393 -1.453 274 H8 A 26 H8 A 26 -9.499 0.069 0.637 275 1H6 A 26 1H6 A 26 -7.347 3.447 -3.972 276 2H6 A 26 2H6 A 26 -7.624 3.292 -2.270 277 H2 A 26 H2 A 26 -9.223 -0.385 -5.775 278 1H5* G 27 1H5* G 27 -8.177 -6.801 -1.803 279 2H5* G 27 2H5* G 27 -6.717 -7.814 -1.856 280 H4* G 27 H4* G 27 -7.321 -7.428 -4.153 281 H3* G 27 H3* G 27 -5.211 -5.510 -3.220 282 1H2* G 27 1H2* G 27 -4.857 -4.609 -5.485 283 2HO* G 27 2HO* G 27 -5.040 -6.608 -6.484 284 H1* G 27 H1* G 27 -7.366 -4.194 -5.828 285 H8 G 27 H8 G 27 -7.052 -3.898 -2.134 286 H1 G 27 H1 G 27 -5.137 1.342 -5.262 287 1H2 G 27 1H2 G 27 -5.210 1.076 -7.251 288 2H2 G 27 2H2 G 27 -5.372 -0.520 -7.966 289 1H5* A 28 1H5* A 28 -0.184 -7.775 -3.893 290 2H5* A 28 2H5* A 28 -1.409 -8.618 -2.956 291 H4* A 28 H4* A 28 -0.047 -6.893 -1.774 292 H3* A 28 H3* A 28 -2.864 -7.418 -1.504 293 1H2* A 28 1H2* A 28 -3.778 -5.251 -2.025 294 2HO* A 28 2HO* A 28 -4.397 -4.669 -0.138 295 H1* A 28 H1* A 28 -1.329 -3.768 -1.217 296 H8 A 28 H8 A 28 -3.177 -4.527 -4.619 297 1H6 A 28 1H6 A 28 -2.338 1.443 -5.827 298 2H6 A 28 2H6 A 28 -2.686 -0.113 -6.442 299 H2 A 28 H2 A 28 -0.921 0.603 -1.514 300 1H5* A 29 1H5* A 29 0.564 -9.321 0.155 301 2H5* A 29 2H5* A 29 0.905 -10.053 1.746 302 H4* A 29 H4* A 29 1.165 -7.108 0.866 303 H3* A 29 H3* A 29 3.153 -9.329 1.218 304 1H2* A 29 1H2* A 29 4.247 -8.533 3.115 305 2HO* A 29 2HO* A 29 4.693 -6.353 1.583 306 H1* A 29 H1* A 29 2.491 -6.429 4.101 307 H8 A 29 H8 A 29 1.029 -9.698 3.839 308 1H6 A 29 1H6 A 29 2.876 -11.183 9.526 309 2H6 A 29 2H6 A 29 1.988 -11.733 8.085 310 H2 A 29 H2 A 29 4.765 -7.261 8.373 311 1H5* A 30 1H5* A 30 2.634 -8.557 -2.314 312 2H5* A 30 2H5* A 30 4.176 -8.788 -3.186 313 H4* A 30 H4* A 30 2.320 -8.334 -4.769 314 H3* A 30 H3* A 30 4.585 -6.419 -4.465 315 1H2* A 30 1H2* A 30 3.646 -4.678 -5.131 316 2HO* A 30 2HO* A 30 3.829 -5.567 -7.269 317 H1* A 30 H1* A 30 0.788 -5.706 -5.640 318 H8 A 30 H8 A 30 1.758 -5.051 -2.236 319 1H6 A 30 1H6 A 30 1.535 0.952 -2.573 320 2H6 A 30 2H6 A 30 2.024 -0.449 -1.606 321 H2 A 30 H2 A 30 1.245 -0.530 -6.814 322 1H5* C 31 1H5* C 31 7.686 -5.037 -6.282 323 2H5* C 31 2H5* C 31 6.301 -5.145 -5.186 324 H4* C 31 H4* C 31 5.903 -3.571 -7.831 325 H3* C 31 H3* C 31 7.644 -2.818 -5.456 326 1H2* C 31 1H2* C 31 6.761 -0.419 -5.572 327 2HO* C 31 2HO* C 31 6.745 -0.928 -7.917 328 H1* C 31 H1* C 31 4.287 -1.109 -5.755 329 1H4 C 31 1H4 C 31 4.562 -1.177 0.646 330 2H4 C 31 2H4 C 31 4.953 -2.888 0.749 331 H5 C 31 H5 C 31 5.377 -4.122 -1.363 332 H6 C 31 H6 C 31 5.522 -3.963 -3.827 333 1H5* A 32 1H5* A 32 7.676 1.161 -8.364 334 2H5* A 32 2H5* A 32 9.442 1.193 -8.761 335 H4* A 32 H4* A 32 8.788 3.229 -7.429 336 H3* A 32 H3* A 32 10.328 1.069 -5.839 337 1H2* A 32 1H2* A 32 10.605 2.644 -4.131 338 2HO* A 32 2HO* A 32 10.842 4.488 -4.586 339 H1* A 32 H1* A 32 8.141 3.440 -4.162 340 H8 A 32 H8 A 32 8.417 -0.374 -4.611 341 1H6 A 32 1H6 A 32 7.495 -0.527 1.543 342 2H6 A 32 2H6 A 32 7.124 -1.429 0.050 343 H2 A 32 H2 A 32 7.786 3.759 0.212 344 1H5* G 33 1H5* G 33 13.197 4.488 -6.067 345 2H5* G 33 2H5* G 33 14.833 3.936 -5.586 346 H4* G 33 H4* G 33 13.681 5.569 -4.050 347 H3* G 33 H3* G 33 14.549 2.832 -2.916 348 1H2* G 33 1H2* G 33 13.971 3.796 -0.681 349 2HO* G 33 2HO* G 33 14.578 5.994 -1.947 350 H1* G 33 H1* G 33 11.676 4.657 -1.367 351 H8 G 33 H8 G 33 12.040 1.506 -3.544 352 H1 G 33 H1 G 33 10.120 0.576 2.569 353 1H2 G 33 1H2 G 33 10.206 2.428 3.624 354 2H2 G 33 2H2 G 33 10.703 3.958 2.910 355 1H5* C 34 1H5* C 34 17.098 5.616 0.038 356 2H5* C 34 2H5* C 34 18.758 5.225 -0.501 357 H4* C 34 H4* C 34 18.829 4.949 1.815 358 H3* C 34 H3* C 34 18.412 2.223 0.469 359 1H2* C 34 1H2* C 34 18.530 1.141 2.590 360 2HO* C 34 2HO* C 34 20.092 2.961 3.053 361 H1* C 34 H1* C 34 16.730 2.879 3.780 362 1H4 C 34 1H4 C 34 13.277 -1.727 0.515 363 2H4 C 34 2H4 C 34 12.918 -0.477 -0.635 364 H5 C 34 H5 C 34 14.043 1.526 -0.734 365 H6 C 34 H6 C 34 15.442 3.120 0.333 366 1H5* C 35 1H5* C 35 21.119 -0.632 0.287 367 2H5* C 35 2H5* C 35 19.618 -0.068 1.046 368 H4* C 35 H4* C 35 19.840 -2.300 -0.169 369 H3* C 35 H3* C 35 19.321 -0.595 -2.660 370 1H2* C 35 1H2* C 35 17.926 -2.194 -3.476 371 2HO* C 35 2HO* C 35 19.766 -3.663 -2.765 372 H1* C 35 H1* C 35 17.477 -3.408 -0.789 373 1H4 C 35 1H4 C 35 11.632 -3.686 -2.556 374 2H4 C 35 2H4 C 35 11.524 -2.294 -3.587 375 H5 C 35 H5 C 35 13.779 -0.956 -3.952 376 H6 C 35 H6 C 35 16.144 -0.823 -3.140 377 1H THR 1 1H THR 1 0.315 12.073 2.203 378 2H THR 1 2H THR 1 1.167 12.120 0.805 379 HA THR 1 HA THR 1 -1.703 12.556 0.504 380 HB THR 1 HB THR 1 -0.375 12.109 -1.453 381 HG1 THR 1 1HG THR 1 -1.551 10.492 -2.393 382 1HG2 THR 1 3HG2 THR 1 1.339 10.480 -0.577 383 2HG2 THR 1 2HG2 THR 1 0.085 9.200 -0.476 384 3HG2 THR 1 1HG2 THR 1 0.565 9.903 -2.065 385 H ARG 2 H ARG 2 -3.513 10.760 0.397 386 HA ARG 2 HA ARG 2 -4.007 9.558 2.825 387 1HB ARG 2 2HB ARG 2 -5.542 10.373 0.857 388 2HB ARG 2 1HB ARG 2 -5.147 8.837 0.050 389 1HG ARG 2 2HG ARG 2 -6.193 7.669 2.199 390 2HG ARG 2 1HG ARG 2 -6.541 9.319 2.757 391 1HD ARG 2 2HD ARG 2 -8.551 8.601 1.907 392 2HD ARG 2 1HD ARG 2 -7.949 9.667 0.564 393 HE ARG 2 HE ARG 2 -7.608 7.688 -0.717 394 1HH1 ARG 2 1HH1 ARG 2 -9.557 6.791 2.230 395 2HH1 ARG 2 2HH1 ARG 2 -10.069 5.346 1.408 396 1HH2 ARG 2 1HH2 ARG 2 -8.806 6.167 -1.660 397 2HH2 ARG 2 2HH2 ARG 2 -10.019 5.328 -0.812 398 H GLN 3 H GLN 3 -2.440 8.578 -0.168 399 HA GLN 3 HA GLN 3 -2.498 5.791 0.065 400 1HB GLN 3 2HB GLN 3 -0.840 7.680 -1.683 401 2HB GLN 3 1HB GLN 3 -0.818 5.915 -1.831 402 1HG GLN 3 2HG GLN 3 -2.463 7.695 -3.180 403 2HG GLN 3 1HG GLN 3 -2.539 5.900 -3.179 404 1HE2 GLN 3 2HE2 GLN 3 -5.581 5.744 -1.201 405 2HE2 GLN 3 1HE2 GLN 3 -3.988 5.326 -0.756 406 H ALA 4 H ALA 4 -0.801 7.842 2.006 407 HA ALA 4 HA ALA 4 1.382 5.990 2.462 408 1HB ALA 4 3HB ALA 4 1.366 8.700 3.108 409 2HB ALA 4 2HB ALA 4 0.841 8.009 4.730 410 3HB ALA 4 1HB ALA 4 2.255 7.401 3.921 411 H ARG 5 H ARG 5 -1.147 7.191 4.763 412 HA ARG 5 HA ARG 5 -1.566 5.484 6.642 413 1HB ARG 5 2HB ARG 5 -3.724 6.747 4.836 414 2HB ARG 5 1HB ARG 5 -4.065 6.082 6.451 415 1HG ARG 5 2HG ARG 5 -2.273 8.525 5.817 416 2HG ARG 5 1HG ARG 5 -3.969 8.567 6.328 417 1HD ARG 5 2HD ARG 5 -1.694 7.438 8.146 418 2HD ARG 5 1HD ARG 5 -2.339 9.125 8.191 419 HE ARG 5 HE ARG 5 -4.641 7.877 8.347 420 1HH1 ARG 5 1HH1 ARG 5 -2.106 6.557 10.358 421 2HH1 ARG 5 2HH1 ARG 5 -3.081 5.126 10.705 422 1HH2 ARG 5 2HH2 ARG 5 -5.828 6.343 8.923 423 2HH2 ARG 5 1HH2 ARG 5 -5.310 5.104 9.876 424 H ARG 6 H ARG 6 -2.958 4.956 3.488 425 HA ARG 6 HA ARG 6 -4.441 2.665 3.441 426 1HB ARG 6 2HB ARG 6 -4.109 4.524 1.686 427 2HB ARG 6 1HB ARG 6 -2.396 4.049 1.559 428 1HG ARG 6 2HG ARG 6 -3.598 3.481 -0.462 429 2HG ARG 6 1HG ARG 6 -2.648 2.216 0.318 430 1HD ARG 6 2HD ARG 6 -5.424 2.045 1.291 431 2HD ARG 6 1HD ARG 6 -5.431 2.146 -0.535 432 HE ARG 6 HE ARG 6 -3.371 0.372 0.336 433 1HH1 ARG 6 1HH2 ARG 6 -6.944 0.069 0.170 434 2HH1 ARG 6 2HH2 ARG 6 -6.414 -1.273 -0.635 435 1HH2 ARG 6 1HH1 ARG 6 -3.520 -1.911 0.537 436 2HH2 ARG 6 2HH1 ARG 6 -5.083 -2.593 0.705 437 H ASN 7 H ASN 7 -0.965 3.049 3.198 438 HA ASN 7 HA ASN 7 -0.277 0.245 2.835 439 1HB ASN 7 2HB ASN 7 1.136 2.911 2.076 440 2HB ASN 7 1HB ASN 7 2.129 1.511 2.267 441 1HD2 ASN 7 1HD2 ASN 7 0.476 2.204 -1.161 442 2HD2 ASN 7 2HD2 ASN 7 0.241 3.193 0.172 443 H ARG 8 H ARG 8 0.253 3.115 5.138 444 HA ARG 8 HA ARG 8 1.922 1.635 6.838 445 1HB ARG 8 2HB ARG 8 1.848 4.044 6.872 446 2HB ARG 8 1HB ARG 8 0.236 4.097 7.646 447 1HG ARG 8 2HG ARG 8 2.769 2.759 8.766 448 2HG ARG 8 1HG ARG 8 2.427 4.475 9.095 449 1HD ARG 8 2HD ARG 8 0.972 4.048 10.824 450 2HD ARG 8 1HD ARG 8 0.224 2.591 10.046 451 HE ARG 8 HE ARG 8 2.909 1.882 10.616 452 1HH1 ARG 8 1HH2 ARG 8 0.441 2.992 12.791 453 2HH1 ARG 8 2HH2 ARG 8 1.124 2.063 14.133 454 1HH2 ARG 8 2HH1 ARG 8 3.577 0.780 11.981 455 2HH2 ARG 8 1HH1 ARG 8 2.822 0.514 13.570 456 H ARG 9 H ARG 9 -1.679 2.104 7.079 457 HA ARG 9 HA ARG 9 -1.909 0.598 9.445 458 1HB ARG 9 2HB ARG 9 -3.553 2.339 8.665 459 2HB ARG 9 1HB ARG 9 -4.077 1.248 7.352 460 1HG ARG 9 2HG ARG 9 -4.081 0.303 10.274 461 2HG ARG 9 1HG ARG 9 -5.280 1.504 9.855 462 1HD ARG 9 2HD ARG 9 -4.985 -1.206 8.341 463 2HD ARG 9 1HD ARG 9 -5.814 -1.063 9.925 464 HE ARG 9 HE ARG 9 -6.944 0.826 8.068 465 1HH1 ARG 9 1HH1 ARG 9 -8.060 0.353 10.294 466 2HH1 ARG 9 2HH1 ARG 9 -9.430 -0.124 9.854 467 1HH2 ARG 9 1HH2 ARG 9 -8.132 -2.209 7.420 468 2HH2 ARG 9 2HH2 ARG 9 -9.150 -2.246 8.830 469 H ARG 10 H ARG 10 -1.545 -0.381 6.053 470 HA ARG 10 HA ARG 10 -2.818 -2.802 6.145 471 1HB ARG 10 2HB ARG 10 -2.341 -1.236 4.291 472 2HB ARG 10 1HB ARG 10 -0.660 -1.823 4.243 473 1HG ARG 10 2HG ARG 10 -3.042 -3.772 4.162 474 2HG ARG 10 1HG ARG 10 -2.954 -2.628 2.821 475 1HD ARG 10 2HD ARG 10 -0.680 -4.627 3.497 476 2HD ARG 10 1HD ARG 10 -1.938 -4.819 2.170 477 HE ARG 10 HE ARG 10 -0.535 -2.255 2.097 478 1HH1 ARG 10 1HH2 ARG 10 -0.373 -5.474 0.634 479 2HH1 ARG 10 2HH2 ARG 10 1.262 -5.223 0.181 480 1HH2 ARG 10 1HH1 ARG 10 0.835 -1.771 0.544 481 2HH2 ARG 10 2HH1 ARG 10 1.547 -2.969 -0.346 482 H ARG 11 H ARG 11 0.748 -2.111 6.160 483 HA ARG 11 HA ARG 11 1.594 -4.677 6.885 484 1HB ARG 11 2HB ARG 11 3.231 -2.151 7.318 485 2HB ARG 11 1HB ARG 11 3.802 -3.844 7.540 486 1HG ARG 11 2HG ARG 11 2.990 -4.237 5.049 487 2HG ARG 11 1HG ARG 11 3.066 -2.453 4.935 488 1HD ARG 11 2HD ARG 11 5.201 -2.622 4.387 489 2HD ARG 11 1HD ARG 11 5.603 -3.131 6.054 490 HE ARG 11 HE ARG 11 4.943 -5.122 3.752 491 1HH1 ARG 11 2HH1 ARG 11 6.477 -4.964 6.937 492 2HH1 ARG 11 1HH1 ARG 11 7.146 -6.520 6.583 493 1HH2 ARG 11 2HH2 ARG 11 5.885 -6.754 3.554 494 2HH2 ARG 11 1HH2 ARG 11 6.409 -7.615 4.901 495 H TRP 12 H TRP 12 0.458 -2.089 9.071 496 HA TRP 12 HA TRP 12 1.215 -3.537 11.424 497 1HB TRP 12 2HB TRP 12 1.246 -0.897 11.103 498 2HB TRP 12 1HB TRP 12 -0.452 -0.989 11.624 499 HD1 TRP 12 HD1 TRP 12 -0.544 -0.843 14.312 500 HE1 TRP 12 HE1 TRP 12 1.252 -0.987 16.206 501 HE3 TRP 12 HE3 TRP 12 3.403 -2.520 11.553 502 HZ2 TRP 12 HZ2 TRP 12 3.908 -1.861 16.490 503 HZ3 TRP 12 HZ3 TRP 12 5.491 -3.092 12.674 504 HH2 TRP 12 HH2 TRP 12 5.778 -2.739 15.119 505 H ARG 13 H ARG 13 -1.907 -3.105 9.441 506 HA ARG 13 HA ARG 13 -3.478 -4.279 11.403 507 1HB ARG 13 2HB ARG 13 -5.367 -4.389 10.048 508 2HB ARG 13 1HB ARG 13 -4.497 -2.864 9.853 509 1HG ARG 13 2HG ARG 13 -5.299 -3.135 7.820 510 2HG ARG 13 1HG ARG 13 -3.669 -3.855 7.543 511 1HD ARG 13 2HD ARG 13 -4.734 -6.087 7.240 512 2HD ARG 13 1HD ARG 13 -6.217 -5.501 8.076 513 HE ARG 13 HE ARG 13 -6.847 -4.203 6.061 514 1HH1 ARG 13 1HH2 ARG 13 -3.873 -5.867 5.215 515 2HH1 ARG 13 2HH2 ARG 13 -4.404 -6.047 3.596 516 1HH2 ARG 13 1HH1 ARG 13 -7.614 -5.174 4.102 517 2HH2 ARG 13 2HH1 ARG 13 -6.455 -5.762 2.975 518 H GLU 14 H GLU 14 -1.768 -5.777 8.656 519 HA GLU 14 HA GLU 14 -2.394 -8.410 8.682 520 1HB GLU 14 2HB GLU 14 0.535 -7.677 8.873 521 2HB GLU 14 1HB GLU 14 -0.215 -9.053 8.012 522 1HG GLU 14 2HG GLU 14 -0.048 -6.104 7.246 523 2HG GLU 14 1HG GLU 14 0.612 -7.502 6.414 524 H ARG 15 H ARG 15 -0.422 -6.929 11.327 525 HA ARG 15 HA ARG 15 0.126 -9.268 12.757 526 1HB ARG 15 2HB ARG 15 0.410 -6.303 13.246 527 2HB ARG 15 1HB ARG 15 0.133 -7.246 14.722 528 1HG ARG 15 2HG ARG 15 2.548 -6.995 14.383 529 2HG ARG 15 1HG ARG 15 1.978 -8.682 14.388 530 1HD ARG 15 2HD ARG 15 3.687 -8.631 12.744 531 2HD ARG 15 1HD ARG 15 2.161 -8.759 11.812 532 HE ARG 15 HE ARG 15 2.447 -6.366 11.115 533 1HH1 ARG 15 1HH1 ARG 15 5.323 -6.944 13.266 534 2HH1 ARG 15 2HH1 ARG 15 6.182 -6.047 11.997 535 1HH2 ARG 15 2HH2 ARG 15 3.502 -5.314 10.033 536 2HH2 ARG 15 1HH2 ARG 15 5.157 -4.963 10.463 537 H GLN 16 H GLN 16 -2.732 -7.202 12.922 538 HA GLN 16 HA GLN 16 -3.949 -8.909 14.954 539 1HB GLN 16 2HB GLN 16 -5.793 -7.382 15.190 540 2HB GLN 16 1HB GLN 16 -4.225 -6.586 15.463 541 1HG GLN 16 2HG GLN 16 -5.666 -4.983 14.409 542 2HG GLN 16 1HG GLN 16 -4.359 -5.411 13.270 543 1HE2 GLN 16 1HE2 GLN 16 -8.206 -6.642 12.335 544 2HE2 GLN 16 2HE2 GLN 16 -7.759 -6.646 14.043 545 H ARG 17 H ARG 17 -4.334 -7.990 11.531 546 HA ARG 17 HA ARG 17 -6.482 -9.756 10.881 547 1HB ARG 17 2HB ARG 17 -6.152 -7.685 9.540 548 2HB ARG 17 1HB ARG 17 -4.504 -8.144 9.081 549 1HG ARG 17 2HG ARG 17 -6.889 -9.896 8.196 550 2HG ARG 17 1HG ARG 17 -6.603 -8.334 7.397 551 1HD ARG 17 2HD ARG 17 -4.381 -10.465 7.446 552 2HD ARG 17 1HD ARG 17 -5.743 -10.581 6.286 553 HE ARG 17 HE ARG 17 -3.560 -8.509 6.239 554 1HH1 ARG 17 1HH1 ARG 17 -6.599 -8.819 4.661 555 2HH1 ARG 17 2HH1 ARG 17 -5.869 -8.363 3.144 556 1HH2 ARG 17 2HH2 ARG 17 -2.679 -8.059 4.441 557 2HH2 ARG 17 1HH2 ARG 17 -3.450 -8.280 3.030 No H/Q in entry = 557 Start of MODEL 6 1 H4* G 1 H4* G 1 13.836 -10.324 7.151 2 H3* G 1 H3* G 1 11.402 -8.643 6.252 3 1H2* G 1 1H2* G 1 12.581 -6.794 6.179 4 2HO* G 1 2HO* G 1 13.149 -6.982 8.462 5 H1* G 1 H1* G 1 15.245 -8.043 6.031 6 H8 G 1 H8 G 1 12.800 -8.300 3.198 7 H1 G 1 H1 G 1 16.547 -3.098 2.822 8 1H2 G 1 1H2 G 1 17.739 -2.926 4.667 9 2H2 G 1 2H2 G 1 17.523 -4.042 6.043 10 1H5* G 2 1H5* G 2 13.000 -6.525 11.041 11 2H5* G 2 2H5* G 2 11.303 -6.250 11.510 12 H4* G 2 H4* G 2 12.625 -4.180 11.682 13 H3* G 2 H3* G 2 10.674 -4.053 9.333 14 1H2* G 2 1H2* G 2 11.392 -1.853 8.846 15 2HO* G 2 2HO* G 2 11.647 -0.465 10.340 16 H1* G 2 H1* G 2 13.842 -2.130 9.374 17 H8 G 2 H8 G 2 12.440 -5.107 7.367 18 H1 G 2 H1 G 2 13.969 0.210 4.027 19 1H2 G 2 1H2 G 2 14.648 1.835 5.603 20 2H2 G 2 2H2 G 2 14.332 1.496 7.298 21 1H5* C 3 1H5* C 3 9.963 -0.689 12.054 22 2H5* C 3 2H5* C 3 8.298 -0.189 12.476 23 H4* C 3 H4* C 3 9.355 1.699 11.484 24 H3* C 3 H3* C 3 7.820 0.337 9.152 25 1H2* C 3 1H2* C 3 8.263 2.421 7.969 26 2HO* C 3 2HO* C 3 8.164 3.743 9.976 27 H1* C 3 H1* C 3 10.930 2.108 8.461 28 1H4 C 3 1H4 C 3 9.966 -2.028 3.515 29 2H4 C 3 2H4 C 3 9.520 -3.336 4.616 30 H5 C 3 H5 C 3 9.218 -2.909 6.973 31 H6 C 3 H6 C 3 9.516 -1.267 8.789 32 1H5* U 4 1H5* U 4 4.589 2.535 7.075 33 2H5* U 4 2H5* U 4 6.217 2.033 7.548 34 H4* U 4 H4* U 4 6.168 5.021 7.493 35 H3* U 4 H3* U 4 5.074 3.442 5.106 36 1H2* U 4 1H2* U 4 6.325 4.819 3.474 37 2HO* U 4 2HO* U 4 6.058 6.746 4.692 38 H1* U 4 H1* U 4 8.478 4.588 4.611 39 H3 U 4 H3 U 4 7.557 1.106 1.272 40 H5 U 4 H5 U 4 7.443 -0.686 4.986 41 H6 U 4 H6 U 4 7.489 1.573 6.019 42 1H5* G 5 1H5* G 5 5.699 8.810 4.317 43 2H5* G 5 2H5* G 5 4.045 9.317 4.089 44 H4* G 5 H4* G 5 5.606 9.286 1.948 45 H3* G 5 H3* G 5 2.827 8.976 2.304 46 1H2* G 5 1H2* G 5 3.055 6.705 2.269 47 2HO* G 5 2HO* G 5 2.508 6.193 -0.229 48 H1* G 5 H1* G 5 4.628 6.751 -0.183 49 H8 G 5 H8 G 5 4.358 5.141 3.131 50 H1 G 5 H1 G 5 4.806 0.854 -1.711 51 1H2 G 5 1H2 G 5 4.895 1.800 -3.544 52 2H2 G 5 2H2 G 5 4.977 3.536 -3.738 53 1H5* G 6 1H5* G 6 4.978 12.939 -1.973 54 2H5* G 6 2H5* G 6 3.261 13.202 -1.595 55 H4* G 6 H4* G 6 4.200 11.994 -3.889 56 H3* G 6 H3* G 6 1.716 11.029 -2.368 57 1H2* G 6 1H2* G 6 1.197 9.843 -3.728 58 2HO* G 6 2HO* G 6 1.282 11.015 -5.685 59 H1* G 6 H1* G 6 4.031 9.373 -4.736 60 H8 G 6 H8 G 6 3.084 8.091 -1.348 61 H1 G 6 H1 G 6 2.564 3.649 -5.899 62 1H2 G 6 1H2 G 6 3.125 4.680 -8.006 63 2H2 G 6 2H2 G 6 3.251 6.441 -8.077 64 1H5* A 7 1H5* A 7 -1.938 12.315 -6.821 65 2H5* A 7 2H5* A 7 -2.000 11.157 -5.461 66 H4* A 7 H4* A 7 -0.522 10.804 -8.179 67 H3* A 7 H3* A 7 -2.741 9.350 -6.641 68 1H2* A 7 1H2* A 7 -2.381 7.449 -7.795 69 2HO* A 7 2HO* A 7 -2.470 7.592 -9.701 70 H1* A 7 H1* A 7 0.441 8.123 -8.170 71 H8 A 7 H8 A 7 0.206 7.752 -4.765 72 1H6 A 7 1H6 A 7 -0.802 1.899 -4.427 73 2H6 A 7 2H6 A 7 -0.158 3.382 -3.777 74 H2 A 7 H2 A 7 -1.652 2.946 -8.711 75 1H5* C 8 1H5* C 8 -3.787 8.928 -10.660 76 2H5* C 8 2H5* C 8 -5.425 8.922 -11.388 77 H4* C 8 H4* C 8 -4.436 6.631 -11.420 78 H3* C 8 H3* C 8 -6.751 7.085 -9.461 79 1H2* C 8 1H2* C 8 -6.682 5.119 -8.715 80 2HO* C 8 2HO* C 8 -6.810 4.032 -10.928 81 H1* C 8 H1* C 8 -4.010 4.434 -9.538 82 1H4 C 8 1H4 C 8 -4.728 2.640 -3.448 83 2H4 C 8 2H4 C 8 -4.637 4.296 -2.889 84 H5 C 8 H5 C 8 -4.679 6.224 -4.474 85 H6 C 8 H6 C 8 -4.726 6.851 -6.762 86 1H5* U 9 1H5* U 9 -7.908 2.584 -13.209 87 2H5* U 9 2H5* U 9 -9.467 3.451 -13.333 88 H4* U 9 H4* U 9 -9.530 1.125 -12.032 89 H3* U 9 H3* U 9 -10.543 3.699 -10.820 90 1H2* U 9 1H2* U 9 -10.804 2.767 -8.937 91 2HO* U 9 2HO* U 9 -12.280 1.124 -9.360 92 H1* U 9 H1* U 9 -9.139 0.442 -9.195 93 H3 U 9 H3 U 9 -8.458 1.643 -4.852 94 H5 U 9 H5 U 9 -7.816 5.253 -7.016 95 H6 U 9 H6 U 9 -8.301 4.011 -9.026 96 1H5* C 10 1H5* C 10 -15.059 3.926 -9.997 97 2H5* C 10 2H5* C 10 -13.355 3.650 -9.565 98 H4* C 10 H4* C 10 -15.375 1.313 -9.257 99 H3* C 10 H3* C 10 -14.918 3.720 -7.412 100 1H2* C 10 1H2* C 10 -15.269 2.320 -5.487 101 2HO* C 10 2HO* C 10 -16.701 1.119 -5.518 102 H1* C 10 H1* C 10 -13.826 0.379 -6.307 103 1H4 C 10 1H4 C 10 -10.990 4.690 -2.460 104 2H4 C 10 2H4 C 10 -10.007 5.362 -3.788 105 H5 C 10 H5 C 10 -10.652 4.815 -6.112 106 H6 C 10 H6 C 10 -12.050 3.233 -7.517 107 1H5* G 11 1H5* G 11 -18.733 1.913 -6.580 108 2H5* G 11 2H5* G 11 -20.128 2.891 -6.015 109 H4* G 11 H4* G 11 -19.328 1.193 -4.299 110 H3* G 11 H3* G 11 -19.206 4.158 -3.735 111 1H2* G 11 1H2* G 11 -18.047 3.902 -1.660 112 2HO* G 11 2HO* G 11 -19.029 2.661 -0.483 113 H1* G 11 H1* G 11 -16.608 1.956 -2.137 114 H8 G 11 H8 G 11 -15.976 4.057 -5.301 115 H1 G 11 H1 G 11 -13.174 6.460 -0.126 116 1H2 G 11 1H2 G 11 -13.882 5.489 1.711 117 2H2 G 11 2H2 G 11 -15.049 4.175 1.729 118 1H5* U 12 1H5* U 12 -21.556 2.328 -0.329 119 2H5* U 12 2H5* U 12 -22.896 3.298 0.371 120 H4* U 12 H4* U 12 -20.924 3.272 1.931 121 H3* U 12 H3* U 12 -21.580 5.925 0.615 122 1H2* U 12 1H2* U 12 -19.864 6.933 1.622 123 2HO* U 12 2HO* U 12 -19.994 6.523 3.696 124 H1* U 12 H1* U 12 -18.059 4.895 1.747 125 H3 U 12 H3 U 12 -16.074 8.344 -0.587 126 H5 U 12 H5 U 12 -18.752 6.707 -3.386 127 H6 U 12 H6 U 12 -19.568 5.214 -1.533 128 1H5* A 13 1H5* A 13 -21.364 6.686 5.541 129 2H5* A 13 2H5* A 13 -22.510 8.034 5.743 130 H4* A 13 H4* A 13 -20.121 8.483 6.514 131 H3* A 13 H3* A 13 -21.136 10.256 4.271 132 1H2* A 13 1H2* A 13 -19.187 11.604 4.542 133 2HO* A 13 2HO* A 13 -18.390 12.003 6.230 134 H1* A 13 H1* A 13 -17.503 9.659 4.663 135 H8 A 13 H8 A 13 -20.056 8.739 2.137 136 1H6 A 13 1H6 A 13 -17.177 12.121 -2.043 137 2H6 A 13 2H6 A 13 -18.366 10.896 -1.630 138 H2 A 13 H2 A 13 -15.172 12.950 2.060 139 1H5* C 14 1H5* C 14 -20.171 13.002 7.554 140 2H5* C 14 2H5* C 14 -21.068 14.563 7.564 141 H4* C 14 H4* C 14 -18.582 14.921 6.996 142 H3* C 14 H3* C 14 -20.491 15.543 4.954 143 1H2* C 14 1H2* C 14 -18.274 16.580 3.800 144 2HO* C 14 2HO* C 14 -17.640 16.768 6.223 145 H1* C 14 H1* C 14 -17.039 14.397 4.074 146 1H4 C 14 1H4 C 14 -19.640 13.841 -1.713 147 2H4 C 14 2H4 C 14 -21.229 13.458 -1.203 148 H5 C 14 H5 C 14 -21.227 12.333 1.447 149 H6 C 14 H6 C 14 -20.247 12.841 3.612 150 1H5* U 15 1H5* U 15 -17.646 19.153 5.404 151 2H5* U 15 2H5* U 15 -18.481 20.737 5.451 152 H4* U 15 H4* U 15 -17.235 20.605 3.321 153 H3* U 15 H3* U 15 -20.206 20.076 2.866 154 1H2* U 15 1H2* U 15 -19.968 20.090 0.676 155 2HO* U 15 2HO* U 15 -17.987 20.650 -0.439 156 H1* U 15 H1* U 15 -17.988 18.597 0.567 157 H3 U 15 H3 U 15 -21.694 16.193 -0.807 158 H5 U 15 H5 U 15 -21.624 16.019 3.478 159 H6 U 15 H6 U 15 -19.832 17.621 3.371 160 1H5* U 16 1H5* U 16 -21.874 24.952 0.451 161 2H5* U 16 2H5* U 16 -22.091 23.442 -0.472 162 H4* U 16 H4* U 16 -21.192 25.439 -1.772 163 H3* U 16 H3* U 16 -20.226 22.973 -2.545 164 1H2* U 16 1H2* U 16 -18.714 22.877 -0.690 165 2HO* U 16 2HO* U 16 -17.724 22.416 -2.904 166 H1* U 16 H1* U 16 -17.749 25.457 -1.816 167 H3 U 16 H3 U 16 -14.931 26.964 1.671 168 H5 U 16 H5 U 16 -16.661 23.315 3.057 169 H6 U 16 H6 U 16 -18.042 23.349 1.056 170 1H5* C 17 1H5* C 17 -19.936 22.782 -5.345 171 2H5* C 17 2H5* C 17 -20.924 23.291 -6.745 172 H4* C 17 H4* C 17 -21.745 21.308 -6.192 173 H3* C 17 H3* C 17 -23.538 23.490 -5.035 174 1H2* C 17 1H2* C 17 -24.043 22.188 -3.151 175 2HO* C 17 2HO* C 17 -25.030 20.495 -5.265 176 H1* C 17 H1* C 17 -22.949 19.725 -4.386 177 1H4 C 17 1H4 C 17 -22.523 20.360 2.203 178 2H4 C 17 2H4 C 17 -23.428 18.859 2.225 179 H5 C 17 H5 C 17 -21.345 21.296 0.258 180 H6 C 17 H6 C 17 -21.445 21.629 -1.881 181 1H5* G 18 1H5* G 18 -22.211 18.662 -9.071 182 2H5* G 18 2H5* G 18 -21.840 19.113 -7.384 183 H4* G 18 H4* G 18 -20.234 19.959 -9.961 184 H3* G 18 H3* G 18 -19.390 18.955 -7.615 185 1H2* G 18 1H2* G 18 -17.126 19.967 -8.329 186 2HO* G 18 2HO* G 18 -18.244 20.170 -10.691 187 H1* G 18 H1* G 18 -18.418 22.356 -8.232 188 H8 G 18 H8 G 18 -16.786 22.384 -6.313 189 H1 G 18 H1 G 18 -19.975 18.294 -2.545 190 1H2 G 18 1H2 G 18 -21.975 17.741 -5.208 191 2H2 G 18 2H2 G 18 -21.665 17.474 -3.497 192 1H5* G 19 1H5* G 19 -14.802 16.509 -10.122 193 2H5* G 19 2H5* G 19 -16.105 16.103 -8.977 194 H4* G 19 H4* G 19 -13.987 18.372 -8.754 195 H3* G 19 H3* G 19 -14.597 15.881 -7.043 196 1H2* G 19 1H2* G 19 -14.343 17.143 -4.957 197 2HO* G 19 2HO* G 19 -12.560 18.279 -5.079 198 H1* G 19 H1* G 19 -15.625 19.184 -5.552 199 H8 G 19 H8 G 19 -17.702 17.093 -7.591 200 H1 G 19 H1 G 19 -18.771 15.646 -1.395 201 1H2 G 19 1H2 G 19 -17.271 16.367 -0.126 202 2H2 G 19 2H2 G 19 -16.053 17.492 -0.719 203 1H5* U 20 1H5* U 20 -10.479 17.552 -6.189 204 2H5* U 20 2H5* U 20 -9.075 16.566 -5.682 205 H4* U 20 H4* U 20 -9.810 18.141 -3.886 206 H3* U 20 H3* U 20 -10.222 15.152 -3.414 207 1H2* U 20 1H2* U 20 -10.853 15.640 -1.145 208 2HO* U 20 2HO* U 20 -9.341 17.757 -1.521 209 H1* U 20 H1* U 20 -12.540 17.686 -1.834 210 H3 U 20 H3 U 20 -15.383 13.957 -0.859 211 H5 U 20 H5 U 20 -14.910 14.137 -5.030 212 H6 U 20 H6 U 20 -13.138 15.718 -4.725 213 1H5* A 21 1H5* A 21 -7.618 14.998 1.094 214 2H5* A 21 2H5* A 21 -8.711 16.225 0.412 215 H4* A 21 H4* A 21 -9.806 15.283 2.313 216 H3* A 21 H3* A 21 -9.337 12.528 1.099 217 1H2* A 21 1H2* A 21 -11.400 11.807 2.466 218 2HO* A 21 2HO* A 21 -10.540 13.744 3.955 219 H1* A 21 H1* A 21 -12.749 13.731 1.762 220 H8 A 21 H8 A 21 -11.313 13.616 -1.452 221 1H6 A 21 1H6 A 21 -14.951 8.891 -3.010 222 2H6 A 21 2H6 A 21 -13.844 10.189 -3.471 223 H2 A 21 H2 A 21 -14.832 9.312 1.697 224 1H5* C 22 1H5* C 22 -10.054 11.825 5.442 225 2H5* C 22 2H5* C 22 -8.642 11.080 6.245 226 H4* C 22 H4* C 22 -10.614 9.794 6.889 227 H3* C 22 H3* C 22 -9.024 8.420 4.754 228 1H2* C 22 1H2* C 22 -10.514 6.595 4.482 229 2HO* C 22 2HO* C 22 -11.841 7.369 6.840 230 H1* C 22 H1* C 22 -12.908 8.240 4.529 231 1H4 C 22 1H4 C 22 -11.894 8.271 -1.809 232 2H4 C 22 2H4 C 22 -10.587 9.398 -1.541 233 H5 C 22 H5 C 22 -10.299 10.456 0.532 234 H6 C 22 H6 C 22 -10.545 10.308 2.944 235 1H5* U 23 1H5* U 23 -9.961 4.544 6.773 236 2H5* U 23 2H5* U 23 -8.654 4.721 7.985 237 H4* U 23 H4* U 23 -8.943 2.362 7.047 238 H3* U 23 H3* U 23 -6.388 3.898 7.096 239 1H2* U 23 1H2* U 23 -5.515 3.357 5.170 240 2HO* U 23 2HO* U 23 -5.918 0.971 6.394 241 H1* U 23 H1* U 23 -7.573 1.203 4.604 242 H3 U 23 H3 U 23 -8.112 2.006 0.168 243 H5 U 23 H5 U 23 -5.782 5.303 1.387 244 H6 U 23 H6 U 23 -6.048 4.525 3.715 245 1H5* G 24 1H5* G 24 -8.343 4.642 10.787 246 2H5* G 24 2H5* G 24 -7.275 3.665 11.840 247 H4* G 24 H4* G 24 -8.570 1.629 11.465 248 H3* G 24 H3* G 24 -9.416 2.328 9.001 249 1H2* G 24 1H2* G 24 -10.523 4.132 9.778 250 2HO* G 24 2HO* G 24 -12.043 2.195 8.836 251 H1* G 24 H1* G 24 -11.878 2.451 12.058 252 H8 G 24 H8 G 24 -9.994 5.464 11.470 253 H1 G 24 H1 G 24 -15.449 6.940 14.466 254 1H2 G 24 1H2 G 24 -16.177 3.590 14.263 255 2H2 G 24 2H2 G 24 -16.684 5.181 14.809 256 1H5* G 25 1H5* G 25 -9.230 -0.568 6.920 257 2H5* G 25 2H5* G 25 -9.867 0.870 6.050 258 H4* G 25 H4* G 25 -11.521 -1.698 6.260 259 H3* G 25 H3* G 25 -9.276 -0.877 4.270 260 1H2* G 25 1H2* G 25 -10.347 -1.256 2.510 261 2HO* G 25 2HO* G 25 -10.899 -3.438 3.383 262 H1* G 25 H1* G 25 -12.991 -0.819 3.316 263 H8 G 25 H8 G 25 -10.878 2.084 4.330 264 H1 G 25 H1 G 25 -12.695 2.183 -1.814 265 1H2 G 25 1H2 G 25 -13.528 0.285 -2.357 266 2H2 G 25 2H2 G 25 -13.625 -1.132 -1.285 267 1H5* A 26 1H5* A 26 -8.186 -6.173 2.196 268 2H5* A 26 2H5* A 26 -7.449 -4.581 1.915 269 H4* A 26 H4* A 26 -10.387 -5.438 1.299 270 H3* A 26 H3* A 26 -7.921 -4.868 -0.496 271 1H2* A 26 1H2* A 26 -9.568 -4.453 -2.345 272 2HO* A 26 2HO* A 26 -10.454 -6.337 -1.084 273 H1* A 26 H1* A 26 -11.458 -3.459 -0.516 274 H8 A 26 H8 A 26 -9.386 -1.199 0.968 275 1H6 A 26 1H6 A 26 -9.248 2.927 -3.420 276 2H6 A 26 2H6 A 26 -9.064 2.500 -1.736 277 H2 A 26 H2 A 26 -10.937 -0.978 -5.255 278 1H5* G 27 1H5* G 27 -9.113 -7.648 -3.239 279 2H5* G 27 2H5* G 27 -7.672 -8.606 -3.697 280 H4* G 27 H4* G 27 -8.463 -7.157 -5.522 281 H3* G 27 H3* G 27 -5.862 -6.197 -4.280 282 1H2* G 27 1H2* G 27 -5.638 -4.753 -6.382 283 2HO* G 27 2HO* G 27 -6.691 -6.761 -7.323 284 H1* G 27 H1* G 27 -8.371 -4.175 -6.292 285 H8 G 27 H8 G 27 -7.686 -3.961 -2.739 286 H1 G 27 H1 G 27 -5.399 1.362 -5.631 287 1H2 G 27 1H2 G 27 -5.423 1.203 -7.705 288 2H2 G 27 2H2 G 27 -6.007 -0.212 -8.554 289 1H5* A 28 1H5* A 28 -1.495 -7.113 -4.579 290 2H5* A 28 2H5* A 28 -2.306 -8.424 -3.648 291 H4* A 28 H4* A 28 -1.403 -6.892 -2.116 292 H3* A 28 H3* A 28 -4.211 -7.276 -2.077 293 1H2* A 28 1H2* A 28 -5.048 -5.155 -2.889 294 2HO* A 28 2HO* A 28 -4.338 -4.592 -0.309 295 H1* A 28 H1* A 28 -2.611 -3.693 -1.680 296 H8 A 28 H8 A 28 -4.175 -4.301 -5.221 297 1H6 A 28 1H6 A 28 -2.116 1.390 -6.307 298 2H6 A 28 2H6 A 28 -3.221 0.137 -6.912 299 H2 A 28 H2 A 28 -1.037 0.460 -2.181 300 1H5* A 29 1H5* A 29 -0.589 -3.472 0.293 301 2H5* A 29 2H5* A 29 -0.297 -4.439 -1.187 302 H4* A 29 H4* A 29 1.785 -3.576 -0.381 303 H3* A 29 H3* A 29 1.295 -6.540 0.030 304 1H2* A 29 1H2* A 29 3.011 -6.920 0.830 305 2HO* A 29 2HO* A 29 4.445 -6.118 -0.804 306 H1* A 29 H1* A 29 3.811 -4.536 2.221 307 H8 A 29 H8 A 29 4.370 -7.484 2.276 308 1H6 A 29 1H6 A 29 0.709 -9.692 6.757 309 2H6 A 29 2H6 A 29 1.961 -10.106 5.613 310 H2 A 29 H2 A 29 -0.400 -5.233 5.233 311 1H5* A 30 1H5* A 30 0.885 -8.081 -4.345 312 2H5* A 30 2H5* A 30 2.225 -8.544 -5.435 313 H4* A 30 H4* A 30 0.556 -7.220 -6.663 314 H3* A 30 H3* A 30 3.263 -5.984 -6.246 315 1H2* A 30 1H2* A 30 2.647 -3.960 -6.208 316 2HO* A 30 2HO* A 30 2.680 -3.545 -8.221 317 H1* A 30 H1* A 30 -0.304 -4.243 -6.720 318 H8 A 30 H8 A 30 0.500 -4.665 -3.270 319 1H6 A 30 1H6 A 30 1.128 -0.446 -1.386 320 2H6 A 30 2H6 A 30 1.582 1.128 -2.134 321 H2 A 30 H2 A 30 1.547 0.822 -6.521 322 1H5* C 31 1H5* C 31 6.510 -5.373 -8.413 323 2H5* C 31 2H5* C 31 5.337 -5.360 -7.074 324 H4* C 31 H4* C 31 5.013 -3.328 -9.412 325 H3* C 31 H3* C 31 6.934 -3.391 -7.080 326 1H2* C 31 1H2* C 31 6.809 -1.041 -6.719 327 2HO* C 31 2HO* C 31 6.234 -1.016 -9.301 328 H1* C 31 H1* C 31 4.132 -0.882 -7.073 329 1H4 C 31 1H4 C 31 4.282 -1.141 -0.555 330 2H4 C 31 2H4 C 31 4.689 -2.827 -0.638 331 H5 C 31 H5 C 31 4.636 -4.038 -2.669 332 H6 C 31 H6 C 31 4.742 -3.927 -5.156 333 1H5* A 32 1H5* A 32 8.550 -0.111 -9.107 334 2H5* A 32 2H5* A 32 10.328 -0.067 -9.020 335 H4* A 32 H4* A 32 9.328 1.873 -7.790 336 H3* A 32 H3* A 32 10.682 -0.142 -6.002 337 1H2* A 32 1H2* A 32 10.337 1.211 -4.208 338 2HO* A 32 2HO* A 32 10.663 3.364 -4.434 339 H1* A 32 H1* A 32 7.792 2.160 -4.934 340 H8 A 32 H8 A 32 8.082 -1.618 -5.407 341 1H6 A 32 1H6 A 32 7.649 -1.887 0.709 342 2H6 A 32 2H6 A 32 7.617 -2.974 -0.699 343 H2 A 32 H2 A 32 7.776 2.312 -0.371 344 1H5* G 33 1H5* G 33 12.593 4.276 -5.782 345 2H5* G 33 2H5* G 33 14.280 4.057 -5.258 346 H4* G 33 H4* G 33 12.755 5.624 -3.908 347 H3* G 33 H3* G 33 14.166 3.404 -2.354 348 1H2* G 33 1H2* G 33 13.355 4.569 -0.276 349 2HO* G 33 2HO* G 33 13.578 6.588 -1.788 350 H1* G 33 H1* G 33 10.985 4.897 -1.160 351 H8 G 33 H8 G 33 11.460 1.607 -2.672 352 H1 G 33 H1 G 33 10.656 1.129 3.720 353 1H2 G 33 1H2 G 33 10.872 3.073 4.656 354 2H2 G 33 2H2 G 33 11.300 4.563 3.796 355 1H5* C 34 1H5* C 34 16.454 7.285 -0.826 356 2H5* C 34 2H5* C 34 18.176 6.924 -0.531 357 H4* C 34 H4* C 34 16.926 7.523 1.573 358 H3* C 34 H3* C 34 18.131 4.706 1.340 359 1H2* C 34 1H2* C 34 17.443 4.183 3.573 360 2HO* C 34 2HO* C 34 17.942 6.578 3.865 361 H1* C 34 H1* C 34 14.908 5.373 3.349 362 1H4 C 34 1H4 C 34 13.722 -0.871 1.625 363 2H4 C 34 2H4 C 34 13.900 -0.302 -0.012 364 H5 C 34 H5 C 34 14.451 1.816 -0.646 365 H6 C 34 H6 C 34 15.126 4.057 0.019 366 1H5* C 35 1H5* C 35 22.361 4.187 3.648 367 2H5* C 35 2H5* C 35 20.704 4.288 4.280 368 H4* C 35 H4* C 35 21.533 2.030 4.435 369 H3* C 35 H3* C 35 22.045 2.085 1.419 370 1H2* C 35 1H2* C 35 21.535 -0.177 1.320 371 2HO* C 35 2HO* C 35 22.975 -0.160 3.302 372 H1* C 35 H1* C 35 19.913 -0.092 3.840 373 1H4 C 35 1H4 C 35 15.715 -2.617 -0.059 374 2H4 C 35 2H4 C 35 16.027 -1.641 -1.503 375 H5 C 35 H5 C 35 17.869 0.134 -1.302 376 H6 C 35 H6 C 35 19.543 1.104 0.293 377 1H THR 1 1H THR 1 0.645 11.662 1.416 378 2H THR 1 2H THR 1 -0.025 10.913 2.715 379 HA THR 1 HA THR 1 -2.053 12.119 1.168 380 HB THR 1 HB THR 1 -0.364 11.883 -0.641 381 HG1 THR 1 1HG THR 1 -1.758 11.366 -2.027 382 1HG2 THR 1 2HG2 THR 1 0.781 9.670 -0.214 383 2HG2 THR 1 1HG2 THR 1 -0.796 8.834 -0.545 384 3HG2 THR 1 3HG2 THR 1 -0.005 9.795 -1.821 385 H ARG 2 H ARG 2 -3.896 10.445 0.570 386 HA ARG 2 HA ARG 2 -4.376 8.899 2.809 387 1HB ARG 2 2HB ARG 2 -5.995 9.683 0.797 388 2HB ARG 2 1HB ARG 2 -5.604 8.083 0.119 389 1HG ARG 2 2HG ARG 2 -6.493 7.041 2.368 390 2HG ARG 2 1HG ARG 2 -6.830 8.711 2.856 391 1HD ARG 2 2HD ARG 2 -8.919 8.058 2.202 392 2HD ARG 2 1HD ARG 2 -8.372 8.880 0.689 393 HE ARG 2 HE ARG 2 -8.305 6.840 -0.332 394 1HH1 ARG 2 1HH2 ARG 2 -9.771 5.943 3.039 395 2HH1 ARG 2 2HH2 ARG 2 -10.518 4.601 2.226 396 1HH2 ARG 2 2HH1 ARG 2 -8.611 4.843 -0.427 397 2HH2 ARG 2 1HH1 ARG 2 -10.087 4.254 0.298 398 H GLN 3 H GLN 3 -2.482 8.156 0.087 399 HA GLN 3 HA GLN 3 -2.539 5.314 0.373 400 1HB GLN 3 2HB GLN 3 -2.075 6.905 -1.833 401 2HB GLN 3 1HB GLN 3 -0.404 6.471 -1.411 402 1HG GLN 3 2HG GLN 3 -2.846 4.557 -1.775 403 2HG GLN 3 1HG GLN 3 -1.701 4.955 -3.106 404 1HE2 GLN 3 1HE2 GLN 3 0.768 2.976 -0.813 405 2HE2 GLN 3 2HE2 GLN 3 0.930 4.424 -1.672 406 H ALA 4 H ALA 4 -0.907 7.634 2.100 407 HA ALA 4 HA ALA 4 1.383 6.020 2.756 408 1HB ALA 4 1HB ALA 4 1.063 8.835 3.078 409 2HB ALA 4 3HB ALA 4 0.864 8.183 4.804 410 3HB ALA 4 2HB ALA 4 2.227 7.775 3.838 411 H ARG 5 H ARG 5 -1.623 7.130 4.228 412 HA ARG 5 HA ARG 5 -1.736 5.875 6.669 413 1HB ARG 5 2HB ARG 5 -3.895 6.822 4.646 414 2HB ARG 5 1HB ARG 5 -4.369 6.133 6.188 415 1HG ARG 5 2HG ARG 5 -2.421 8.543 6.104 416 2HG ARG 5 1HG ARG 5 -4.171 8.738 5.954 417 1HD ARG 5 2HD ARG 5 -3.267 9.140 8.336 418 2HD ARG 5 1HD ARG 5 -4.697 8.081 8.142 419 HE ARG 5 HE ARG 5 -1.934 7.124 8.968 420 1HH1 ARG 5 1HH1 ARG 5 -5.435 6.019 8.322 421 2HH1 ARG 5 2HH1 ARG 5 -4.885 4.489 8.944 422 1HH2 ARG 5 1HH2 ARG 5 -1.716 4.960 9.370 423 2HH2 ARG 5 2HH2 ARG 5 -3.209 3.985 9.299 424 H ARG 6 H ARG 6 -2.797 4.649 3.555 425 HA ARG 6 HA ARG 6 -3.772 2.111 4.095 426 1HB ARG 6 2HB ARG 6 -3.547 3.678 1.899 427 2HB ARG 6 1HB ARG 6 -2.063 2.754 1.633 428 1HG ARG 6 2HG ARG 6 -3.414 0.669 1.442 429 2HG ARG 6 1HG ARG 6 -4.873 1.557 2.072 430 1HD ARG 6 2HD ARG 6 -4.884 2.971 0.065 431 2HD ARG 6 1HD ARG 6 -3.601 2.223 -0.716 432 HE ARG 6 HE ARG 6 -5.554 1.120 -1.494 433 1HH1 ARG 6 2HH2 ARG 6 -3.469 -0.902 -1.298 434 2HH1 ARG 6 1HH2 ARG 6 -4.448 -2.144 -0.707 435 1HH2 ARG 6 2HH1 ARG 6 -7.189 -0.556 -0.216 436 2HH2 ARG 6 1HH1 ARG 6 -6.507 -1.581 -1.221 437 H ASN 7 H ASN 7 -0.403 3.254 3.925 438 HA ASN 7 HA ASN 7 0.665 0.585 4.174 439 1HB ASN 7 2HB ASN 7 1.893 3.175 3.125 440 2HB ASN 7 1HB ASN 7 2.921 1.880 3.769 441 1HD2 ASN 7 1HD2 ASN 7 1.257 1.367 0.209 442 2HD2 ASN 7 2HD2 ASN 7 1.190 2.895 1.127 443 H ARG 8 H ARG 8 0.586 3.675 6.114 444 HA ARG 8 HA ARG 8 2.138 2.633 8.131 445 1HB ARG 8 2HB ARG 8 1.336 5.066 7.776 446 2HB ARG 8 1HB ARG 8 -0.303 4.533 8.148 447 1HG ARG 8 2HG ARG 8 0.611 5.741 10.096 448 2HG ARG 8 1HG ARG 8 0.414 4.018 10.531 449 1HD ARG 8 2HD ARG 8 2.469 4.904 11.489 450 2HD ARG 8 1HD ARG 8 2.867 3.654 10.237 451 HE ARG 8 HE ARG 8 3.154 5.746 8.650 452 1HH1 ARG 8 2HH2 ARG 8 4.418 5.445 11.791 453 2HH1 ARG 8 1HH2 ARG 8 5.812 5.533 11.055 454 1HH2 ARG 8 1HH1 ARG 8 4.918 7.259 8.342 455 2HH2 ARG 8 2HH1 ARG 8 5.951 7.520 9.688 456 H ARG 9 H ARG 9 -1.553 2.122 7.628 457 HA ARG 9 HA ARG 9 -1.810 0.488 9.891 458 1HB ARG 9 2HB ARG 9 -3.843 0.647 9.331 459 2HB ARG 9 1HB ARG 9 -3.530 1.209 7.644 460 1HG ARG 9 2HG ARG 9 -5.149 -0.441 7.630 461 2HG ARG 9 1HG ARG 9 -3.729 -1.203 6.861 462 1HD ARG 9 2HD ARG 9 -3.548 -2.817 8.676 463 2HD ARG 9 1HD ARG 9 -4.435 -1.785 9.854 464 HE ARG 9 HE ARG 9 -5.752 -3.324 7.596 465 1HH1 ARG 9 2HH2 ARG 9 -6.679 -0.629 9.869 466 2HH1 ARG 9 1HH2 ARG 9 -8.240 -1.198 9.703 467 1HH2 ARG 9 1HH1 ARG 9 -8.132 -3.233 7.416 468 2HH2 ARG 9 2HH1 ARG 9 -8.913 -2.320 8.660 469 H ARG 10 H ARG 10 -1.102 -0.439 6.445 470 HA ARG 10 HA ARG 10 -0.899 -3.152 6.916 471 1HB ARG 10 2HB ARG 10 0.373 -1.417 4.756 472 2HB ARG 10 1HB ARG 10 0.684 -3.163 4.838 473 1HG ARG 10 2HG ARG 10 -1.791 -3.693 4.694 474 2HG ARG 10 1HG ARG 10 -2.097 -1.936 4.815 475 1HD ARG 10 2HD ARG 10 -0.771 -1.770 2.490 476 2HD ARG 10 1HD ARG 10 -0.894 -3.532 2.533 477 HE ARG 10 HE ARG 10 -3.041 -3.238 1.659 478 1HH1 ARG 10 1HH2 ARG 10 -3.098 -0.276 3.784 479 2HH1 ARG 10 2HH2 ARG 10 -4.740 -0.504 4.204 480 1HH2 ARG 10 2HH1 ARG 10 -4.981 -3.087 1.777 481 2HH2 ARG 10 1HH1 ARG 10 -5.919 -2.309 2.940 482 H ARG 11 H ARG 11 1.610 -0.653 7.609 483 HA ARG 11 HA ARG 11 3.493 -2.592 8.355 484 1HB ARG 11 2HB ARG 11 3.626 0.422 8.657 485 2HB ARG 11 1HB ARG 11 4.964 -0.726 8.968 486 1HG ARG 11 2HG ARG 11 3.562 -0.332 6.237 487 2HG ARG 11 1HG ARG 11 5.176 0.289 6.685 488 1HD ARG 11 2HD ARG 11 6.147 -1.931 6.671 489 2HD ARG 11 1HD ARG 11 4.616 -2.732 6.749 490 HE ARG 11 HE ARG 11 5.036 -3.044 4.626 491 1HH1 ARG 11 2HH1 ARG 11 5.177 0.409 4.276 492 2HH1 ARG 11 1HH1 ARG 11 4.421 0.326 2.745 493 1HH2 ARG 11 1HH2 ARG 11 3.873 -3.045 2.993 494 2HH2 ARG 11 2HH2 ARG 11 3.329 -1.540 2.189 495 H TRP 12 H TRP 12 1.252 -0.655 10.532 496 HA TRP 12 HA TRP 12 2.244 -1.921 12.858 497 1HB TRP 12 2HB TRP 12 -0.382 -0.434 12.445 498 2HB TRP 12 1HB TRP 12 0.096 -1.164 14.015 499 HD1 TRP 12 HD1 TRP 12 1.433 1.596 11.502 500 HE1 TRP 12 HE1 TRP 12 3.391 2.696 12.632 501 HE3 TRP 12 HE3 TRP 12 1.238 -0.615 16.121 502 HZ2 TRP 12 HZ2 TRP 12 4.114 3.418 15.342 503 HZ3 TRP 12 HZ3 TRP 12 2.574 0.382 17.949 504 HH2 TRP 12 HH2 TRP 12 4.006 2.342 17.554 505 H ARG 13 H ARG 13 0.035 -3.179 10.350 506 HA ARG 13 HA ARG 13 -0.691 -5.564 11.749 507 1HB ARG 13 2HB ARG 13 -2.188 -4.686 9.997 508 2HB ARG 13 1HB ARG 13 -0.893 -4.802 8.773 509 1HG ARG 13 2HG ARG 13 -0.892 -7.379 9.101 510 2HG ARG 13 1HG ARG 13 -2.178 -7.129 10.320 511 1HD ARG 13 2HD ARG 13 -3.320 -7.930 8.587 512 2HD ARG 13 1HD ARG 13 -3.656 -6.151 8.484 513 HE ARG 13 HE ARG 13 -1.425 -7.295 6.771 514 1HH1 ARG 13 1HH1 ARG 13 -4.616 -5.692 6.523 515 2HH1 ARG 13 2HH1 ARG 13 -4.820 -6.240 4.866 516 1HH2 ARG 13 2HH2 ARG 13 -1.592 -7.339 4.635 517 2HH2 ARG 13 1HH2 ARG 13 -2.881 -6.887 3.688 518 H GLU 14 H GLU 14 1.613 -4.865 8.941 519 HA GLU 14 HA GLU 14 2.951 -7.172 8.571 520 1HB GLU 14 2HB GLU 14 4.271 -4.405 8.600 521 2HB GLU 14 1HB GLU 14 5.061 -5.901 8.108 522 1HG GLU 14 2HG GLU 14 2.861 -5.999 6.402 523 2HG GLU 14 1HG GLU 14 3.126 -4.236 6.457 524 H ARG 15 H ARG 15 3.686 -4.883 11.191 525 HA ARG 15 HA ARG 15 5.792 -5.903 12.585 526 1HB ARG 15 2HB ARG 15 4.032 -3.882 12.843 527 2HB ARG 15 1HB ARG 15 3.362 -4.879 14.132 528 1HG ARG 15 2HG ARG 15 5.222 -4.440 15.523 529 2HG ARG 15 1HG ARG 15 6.401 -4.350 14.188 530 1HD ARG 15 2HD ARG 15 4.346 -2.113 14.721 531 2HD ARG 15 1HD ARG 15 6.065 -2.149 15.345 532 HE ARG 15 HE ARG 15 6.646 -2.484 12.814 533 1HH1 ARG 15 2HH1 ARG 15 4.558 0.162 14.083 534 2HH1 ARG 15 1HH1 ARG 15 4.518 0.886 12.519 535 1HH2 ARG 15 2HH2 ARG 15 6.522 -1.278 10.987 536 2HH2 ARG 15 1HH2 ARG 15 5.970 0.267 11.050 537 H GLN 16 H GLN 16 2.352 -7.199 12.777 538 HA GLN 16 HA GLN 16 2.971 -9.042 14.830 539 1HB GLN 16 2HB GLN 16 0.440 -9.036 13.091 540 2HB GLN 16 1HB GLN 16 0.689 -9.763 14.706 541 1HG GLN 16 2HG GLN 16 0.216 -6.823 13.979 542 2HG GLN 16 1HG GLN 16 -0.758 -7.883 15.041 543 1HE2 GLN 16 2HE2 GLN 16 1.922 -5.473 16.710 544 2HE2 GLN 16 1HE2 GLN 16 1.171 -5.256 15.142 545 H ARG 17 H ARG 17 3.434 -9.199 11.349 546 HA ARG 17 HA ARG 17 2.826 -11.715 10.496 547 1HB ARG 17 2HB ARG 17 5.349 -10.112 9.951 548 2HB ARG 17 1HB ARG 17 5.081 -11.732 9.231 549 1HG ARG 17 2HG ARG 17 3.062 -10.979 8.072 550 2HG ARG 17 1HG ARG 17 3.256 -9.308 8.672 551 1HD ARG 17 2HD ARG 17 5.396 -10.792 6.976 552 2HD ARG 17 1HD ARG 17 4.038 -9.867 6.249 553 HE ARG 17 HE ARG 17 5.213 -7.865 6.700 554 1HH1 ARG 17 1HH2 ARG 17 7.216 -10.367 8.455 555 2HH1 ARG 17 2HH2 ARG 17 8.333 -9.033 8.730 556 1HH2 ARG 17 1HH1 ARG 17 6.759 -6.707 6.982 557 2HH2 ARG 17 2HH1 ARG 17 8.128 -7.131 8.035 No H/Q in entry = 557 Start of MODEL 7 1 H4* G 1 H4* G 1 9.282 -10.622 2.888 2 H3* G 1 H3* G 1 6.272 -9.917 2.612 3 1H2* G 1 1H2* G 1 6.475 -8.314 1.854 4 2HO* G 1 2HO* G 1 6.535 -7.415 3.961 5 H1* G 1 H1* G 1 9.443 -8.082 1.979 6 H8 G 1 H8 G 1 6.987 -6.184 0.478 7 H1 G 1 H1 G 1 12.350 -6.259 -3.067 8 1H2 G 1 1H2 G 1 13.730 -7.825 -2.392 9 2H2 G 1 2H2 G 1 13.181 -9.180 -1.399 10 1H5* G 2 1H5* G 2 8.908 -9.135 8.229 11 2H5* G 2 2H5* G 2 7.379 -8.217 8.428 12 H4* G 2 H4* G 2 9.464 -6.931 9.141 13 H3* G 2 H3* G 2 8.006 -5.794 6.694 14 1H2* G 2 1H2* G 2 9.515 -4.060 6.532 15 2HO* G 2 2HO* G 2 10.033 -3.035 8.332 16 H1* G 2 H1* G 2 11.640 -5.326 7.107 17 H8 G 2 H8 G 2 9.158 -7.225 4.579 18 H1 G 2 H1 G 2 13.398 -3.072 2.023 19 1H2 G 2 1H2 G 2 14.563 -2.092 3.726 20 2H2 G 2 2H2 G 2 14.080 -2.346 5.427 21 1H5* C 3 1H5* C 3 8.457 -2.599 10.093 22 2H5* C 3 2H5* C 3 7.062 -1.475 10.283 23 H4* C 3 H4* C 3 9.137 -0.200 9.968 24 H3* C 3 H3* C 3 7.266 -0.149 7.520 25 1H2* C 3 1H2* C 3 8.791 1.527 6.509 26 2HO* C 3 2HO* C 3 9.779 1.608 9.137 27 H1* C 3 H1* C 3 10.844 0.198 6.909 28 1H4 C 3 1H4 C 3 9.280 -2.936 1.398 29 2H4 C 3 2H4 C 3 8.433 -4.089 2.386 30 H5 C 3 H5 C 3 7.855 -3.735 4.648 31 H6 C 3 H6 C 3 8.318 -2.485 6.655 32 1H5* U 4 1H5* U 4 8.295 3.608 8.706 33 2H5* U 4 2H5* U 4 7.356 5.100 8.922 34 H4* U 4 H4* U 4 8.868 5.428 6.981 35 H3* U 4 H3* U 4 5.842 5.072 6.471 36 1H2* U 4 1H2* U 4 5.834 4.713 4.452 37 2HO* U 4 2HO* U 4 6.985 6.932 4.093 38 H1* U 4 H1* U 4 8.473 4.219 3.917 39 H3 U 4 H3 U 4 7.223 0.623 1.516 40 H5 U 4 H5 U 4 6.176 -0.533 5.465 41 H6 U 4 H6 U 4 6.829 1.814 6.123 42 1H5* G 5 1H5* G 5 5.159 10.261 4.770 43 2H5* G 5 2H5* G 5 4.301 8.752 4.482 44 H4* G 5 H4* G 5 6.325 10.200 2.624 45 H3* G 5 H3* G 5 3.522 10.311 2.970 46 1H2* G 5 1H2* G 5 3.302 7.916 2.830 47 2HO* G 5 2HO* G 5 2.777 9.566 0.756 48 H1* G 5 H1* G 5 4.686 8.014 0.209 49 H8 G 5 H8 G 5 4.487 6.147 3.511 50 H1 G 5 H1 G 5 5.080 2.046 -1.327 51 1H2 G 5 1H2 G 5 5.349 2.900 -3.146 52 2H2 G 5 2H2 G 5 5.621 4.606 -3.444 53 1H5* G 6 1H5* G 6 5.519 11.439 -1.525 54 2H5* G 6 2H5* G 6 4.657 12.759 -2.372 55 H4* G 6 H4* G 6 4.899 10.814 -3.818 56 H3* G 6 H3* G 6 2.025 11.085 -2.841 57 1H2* G 6 1H2* G 6 1.383 9.603 -4.128 58 2HO* G 6 2HO* G 6 1.930 9.272 -6.124 59 H1* G 6 H1* G 6 4.098 8.221 -4.205 60 H8 G 6 H8 G 6 2.758 7.813 -0.839 61 H1 G 6 H1 G 6 2.195 2.554 -4.397 62 1H2 G 6 1H2 G 6 2.926 3.029 -6.563 63 2H2 G 6 2H2 G 6 2.868 4.714 -7.058 64 1H5* A 7 1H5* A 7 -1.652 11.485 -6.100 65 2H5* A 7 2H5* A 7 -0.903 10.384 -4.875 66 H4* A 7 H4* A 7 -0.157 10.297 -7.876 67 H3* A 7 H3* A 7 -2.316 8.659 -6.427 68 1H2* A 7 1H2* A 7 -1.748 6.876 -8.080 69 2HO* A 7 2HO* A 7 -1.644 8.695 -9.619 70 H1* A 7 H1* A 7 0.924 7.229 -7.801 71 H8 A 7 H8 A 7 -0.172 7.554 -4.187 72 1H6 A 7 1H6 A 7 -0.831 3.269 -2.822 73 2H6 A 7 2H6 A 7 -1.097 1.716 -3.590 74 H2 A 7 H2 A 7 -0.596 2.357 -8.045 75 1H5* C 8 1H5* C 8 -2.993 8.391 -10.581 76 2H5* C 8 2H5* C 8 -4.682 8.359 -11.156 77 H4* C 8 H4* C 8 -3.419 6.144 -11.538 78 H3* C 8 H3* C 8 -5.823 6.428 -9.733 79 1H2* C 8 1H2* C 8 -5.870 3.963 -9.339 80 2HO* C 8 2HO* C 8 -5.532 3.535 -11.529 81 H1* C 8 H1* C 8 -3.347 3.665 -9.241 82 1H4 C 8 1H4 C 8 -5.081 3.009 -3.433 83 2H4 C 8 2H4 C 8 -5.020 4.654 -2.848 84 H5 C 8 H5 C 8 -4.739 6.485 -4.775 85 H6 C 8 H6 C 8 -4.246 6.723 -7.178 86 1H5* U 9 1H5* U 9 -6.844 1.958 -13.224 87 2H5* U 9 2H5* U 9 -8.327 2.865 -13.657 88 H4* U 9 H4* U 9 -8.506 0.961 -11.728 89 H3* U 9 H3* U 9 -9.590 3.769 -11.281 90 1H2* U 9 1H2* U 9 -10.191 3.180 -9.315 91 2HO* U 9 2HO* U 9 -11.385 1.291 -9.959 92 H1* U 9 H1* U 9 -8.257 0.997 -8.980 93 H3 U 9 H3 U 9 -8.229 2.954 -4.976 94 H5 U 9 H5 U 9 -7.642 6.267 -7.615 95 H6 U 9 H6 U 9 -7.717 4.582 -9.409 96 1H5* C 10 1H5* C 10 -14.652 2.652 -10.457 97 2H5* C 10 2H5* C 10 -13.263 3.249 -9.498 98 H4* C 10 H4* C 10 -14.602 0.447 -9.190 99 H3* C 10 H3* C 10 -14.395 3.003 -7.532 100 1H2* C 10 1H2* C 10 -14.472 1.790 -5.486 101 2HO* C 10 2HO* C 10 -15.943 0.488 -5.351 102 H1* C 10 H1* C 10 -12.818 0.003 -6.202 103 1H4 C 10 1H4 C 10 -10.383 4.801 -2.753 104 2H4 C 10 2H4 C 10 -9.942 5.790 -4.127 105 H5 C 10 H5 C 10 -10.589 5.037 -6.413 106 H6 C 10 H6 C 10 -11.733 3.172 -7.731 107 1H5* G 11 1H5* G 11 -18.273 0.987 -6.389 108 2H5* G 11 2H5* G 11 -19.596 2.067 -5.846 109 H4* G 11 H4* G 11 -18.788 0.269 -4.124 110 H3* G 11 H3* G 11 -18.725 3.233 -3.534 111 1H2* G 11 1H2* G 11 -17.865 2.699 -1.157 112 2HO* G 11 2HO* G 11 -19.392 0.832 -1.548 113 H1* G 11 H1* G 11 -16.166 1.061 -1.894 114 H8 G 11 H8 G 11 -15.468 3.220 -4.951 115 H1 G 11 H1 G 11 -13.193 6.174 0.110 116 1H2 G 11 1H2 G 11 -13.810 5.301 1.953 117 2H2 G 11 2H2 G 11 -14.976 3.991 2.124 118 1H5* U 12 1H5* U 12 -21.837 1.748 -0.262 119 2H5* U 12 2H5* U 12 -23.158 2.920 0.018 120 H4* U 12 H4* U 12 -21.624 2.846 1.968 121 H3* U 12 H3* U 12 -21.581 5.426 0.295 122 1H2* U 12 1H2* U 12 -20.047 6.396 1.928 123 2HO* U 12 2HO* U 12 -21.194 5.715 3.659 124 H1* U 12 H1* U 12 -18.527 4.431 2.179 125 H3 U 12 H3 U 12 -16.281 7.557 -0.343 126 H5 U 12 H5 U 12 -18.119 5.147 -3.250 127 H6 U 12 H6 U 12 -19.346 4.032 -1.305 128 1H5* A 13 1H5* A 13 -21.725 6.761 5.367 129 2H5* A 13 2H5* A 13 -22.906 8.097 5.227 130 H4* A 13 H4* A 13 -20.419 8.696 5.930 131 H3* A 13 H3* A 13 -21.666 9.986 3.505 132 1H2* A 13 1H2* A 13 -19.767 11.434 3.272 133 2HO* A 13 2HO* A 13 -18.792 12.132 4.701 134 H1* A 13 H1* A 13 -18.013 9.563 3.548 135 H8 A 13 H8 A 13 -20.908 8.056 1.556 136 1H6 A 13 1H6 A 13 -18.431 10.512 -3.494 137 2H6 A 13 2H6 A 13 -19.707 9.543 -2.774 138 H2 A 13 H2 A 13 -16.174 12.215 0.087 139 1H5* C 14 1H5* C 14 -20.468 13.291 5.908 140 2H5* C 14 2H5* C 14 -21.489 14.765 5.813 141 H4* C 14 H4* C 14 -19.253 15.270 4.821 142 H3* C 14 H3* C 14 -21.337 14.982 2.829 143 1H2* C 14 1H2* C 14 -19.529 16.204 1.334 144 2HO* C 14 2HO* C 14 -18.489 17.138 3.291 145 H1* C 14 H1* C 14 -18.048 14.256 1.749 146 1H4 C 14 1H4 C 14 -21.142 12.190 -3.187 147 2H4 C 14 2H4 C 14 -22.543 11.463 -2.425 148 H5 C 14 H5 C 14 -22.253 11.229 0.349 149 H6 C 14 H6 C 14 -21.065 12.337 2.236 150 1H5* U 15 1H5* U 15 -19.469 20.240 2.249 151 2H5* U 15 2H5* U 15 -21.070 20.966 1.951 152 H4* U 15 H4* U 15 -19.534 20.472 -0.101 153 H3* U 15 H3* U 15 -22.268 19.136 -0.013 154 1H2* U 15 1H2* U 15 -22.039 18.591 -2.204 155 2HO* U 15 2HO* U 15 -20.100 19.122 -3.385 156 H1* U 15 H1* U 15 -19.800 17.579 -1.981 157 H3 U 15 H3 U 15 -23.147 14.407 -2.459 158 H5 U 15 H5 U 15 -22.874 15.236 1.704 159 H6 U 15 H6 U 15 -21.321 17.058 1.085 160 1H5* U 16 1H5* U 16 -25.015 22.036 -3.995 161 2H5* U 16 2H5* U 16 -24.643 20.376 -4.521 162 H4* U 16 H4* U 16 -24.294 22.132 -6.299 163 H3* U 16 H3* U 16 -22.463 20.057 -6.273 164 1H2* U 16 1H2* U 16 -21.271 21.029 -4.391 165 2HO* U 16 2HO* U 16 -19.934 20.321 -6.282 166 H1* U 16 H1* U 16 -21.100 23.378 -6.229 167 H3 U 16 H3 U 16 -19.416 26.681 -3.291 168 H5 U 16 H5 U 16 -20.119 23.222 -0.885 169 H6 U 16 H6 U 16 -21.114 22.205 -2.849 170 1H5* C 17 1H5* C 17 -21.660 19.230 -8.851 171 2H5* C 17 2H5* C 17 -22.460 19.037 -10.438 172 H4* C 17 H4* C 17 -22.710 17.069 -9.402 173 H3* C 17 H3* C 17 -25.291 18.696 -9.253 174 1H2* C 17 1H2* C 17 -25.762 17.910 -7.085 175 2HO* C 17 2HO* C 17 -25.823 15.465 -8.599 176 H1* C 17 H1* C 17 -23.776 15.713 -7.342 177 1H4 C 17 1H4 C 17 -24.702 18.188 -1.278 178 2H4 C 17 2H4 C 17 -25.403 16.621 -0.899 179 H5 C 17 H5 C 17 -23.676 18.915 -3.310 180 H6 C 17 H6 C 17 -23.449 18.605 -5.432 181 1H5* G 18 1H5* G 18 -21.665 13.773 -11.372 182 2H5* G 18 2H5* G 18 -21.785 14.624 -9.815 183 H4* G 18 H4* G 18 -20.092 15.411 -12.341 184 H3* G 18 H3* G 18 -19.322 15.406 -9.777 185 1H2* G 18 1H2* G 18 -17.484 17.044 -10.597 186 2HO* G 18 2HO* G 18 -18.297 16.189 -12.929 187 H1* G 18 H1* G 18 -19.492 18.661 -11.216 188 H8 G 18 H8 G 18 -18.345 19.643 -9.195 189 H1 G 18 H1 G 18 -21.181 15.778 -4.887 190 1H2 G 18 1H2 G 18 -22.181 14.001 -7.622 191 2H2 G 18 2H2 G 18 -22.167 14.183 -5.866 192 1H5* G 19 1H5* G 19 -15.496 15.582 -11.655 193 2H5* G 19 2H5* G 19 -14.067 14.632 -11.137 194 H4* G 19 H4* G 19 -14.289 16.910 -9.968 195 H3* G 19 H3* G 19 -14.422 14.338 -8.422 196 1H2* G 19 1H2* G 19 -14.780 15.514 -6.324 197 2HO* G 19 2HO* G 19 -13.701 17.043 -5.980 198 H1* G 19 H1* G 19 -16.425 17.289 -7.174 199 H8 G 19 H8 G 19 -17.452 14.163 -8.864 200 H1 G 19 H1 G 19 -19.362 14.362 -2.812 201 1H2 G 19 1H2 G 19 -18.353 15.935 -1.751 202 2H2 G 19 2H2 G 19 -17.448 17.233 -2.558 203 1H5* U 20 1H5* U 20 -11.444 16.865 -6.399 204 2H5* U 20 2H5* U 20 -10.009 16.108 -5.623 205 H4* U 20 H4* U 20 -11.551 17.041 -3.913 206 H3* U 20 H3* U 20 -11.546 13.960 -4.017 207 1H2* U 20 1H2* U 20 -13.019 13.923 -2.200 208 2HO* U 20 2HO* U 20 -11.920 15.530 -0.976 209 H1* U 20 H1* U 20 -14.570 15.981 -2.919 210 H3 U 20 H3 U 20 -16.963 12.021 -2.977 211 H5 U 20 H5 U 20 -14.902 11.960 -6.657 212 H6 U 20 H6 U 20 -13.723 14.031 -5.847 213 1H5* A 21 1H5* A 21 -11.012 16.641 0.477 214 2H5* A 21 2H5* A 21 -9.517 15.886 1.138 215 H4* A 21 H4* A 21 -11.607 15.753 2.687 216 H3* A 21 H3* A 21 -10.436 13.184 1.538 217 1H2* A 21 1H2* A 21 -11.859 12.007 3.295 218 2HO* A 21 2HO* A 21 -11.663 13.445 4.904 219 H1* A 21 H1* A 21 -13.944 13.187 2.541 220 H8 A 21 H8 A 21 -12.158 13.135 -0.787 221 1H6 A 21 1H6 A 21 -14.923 7.813 -2.100 222 2H6 A 21 2H6 A 21 -13.871 9.132 -2.551 223 H2 A 21 H2 A 21 -15.719 8.715 2.327 224 1H5* C 22 1H5* C 22 -10.867 12.299 5.827 225 2H5* C 22 2H5* C 22 -9.528 11.353 6.490 226 H4* C 22 H4* C 22 -11.891 10.225 6.523 227 H3* C 22 H3* C 22 -9.480 8.942 5.167 228 1H2* C 22 1H2* C 22 -10.560 7.329 4.120 229 2HO* C 22 2HO* C 22 -11.559 6.990 6.377 230 H1* C 22 H1* C 22 -13.235 8.552 4.136 231 1H4 C 22 1H4 C 22 -11.614 7.817 -1.970 232 2H4 C 22 2H4 C 22 -10.707 9.356 -1.978 233 H5 C 22 H5 C 22 -10.525 10.640 -0.007 234 H6 C 22 H6 C 22 -10.979 10.706 2.429 235 1H5* U 23 1H5* U 23 -6.849 6.564 5.966 236 2H5* U 23 2H5* U 23 -8.517 6.964 5.484 237 H4* U 23 H4* U 23 -9.249 4.933 7.074 238 H3* U 23 H3* U 23 -6.353 4.694 7.287 239 1H2* U 23 1H2* U 23 -5.802 3.954 5.272 240 2HO* U 23 2HO* U 23 -6.712 2.064 6.730 241 H1* U 23 H1* U 23 -8.526 2.556 4.693 242 H3 U 23 H3 U 23 -8.086 2.904 0.168 243 H5 U 23 H5 U 23 -5.466 5.985 1.598 244 H6 U 23 H6 U 23 -6.178 5.344 3.862 245 1H5* G 24 1H5* G 24 -9.430 5.457 9.404 246 2H5* G 24 2H5* G 24 -9.077 5.373 11.148 247 H4* G 24 H4* G 24 -11.328 4.150 11.587 248 H3* G 24 H3* G 24 -11.354 3.916 8.678 249 1H2* G 24 1H2* G 24 -12.968 4.959 8.426 250 2HO* G 24 2HO* G 24 -13.990 2.958 9.710 251 H1* G 24 H1* G 24 -13.765 5.792 11.326 252 H8 G 24 H8 G 24 -11.559 7.825 9.509 253 H1 G 24 H1 G 24 -17.193 9.013 6.714 254 1H2 G 24 1H2 G 24 -18.529 6.497 8.651 255 2H2 G 24 2H2 G 24 -18.685 7.517 7.196 256 1H5* G 25 1H5* G 25 -9.589 0.702 7.056 257 2H5* G 25 2H5* G 25 -10.066 2.229 6.269 258 H4* G 25 H4* G 25 -12.067 -0.095 6.426 259 H3* G 25 H3* G 25 -9.998 0.389 4.124 260 1H2* G 25 1H2* G 25 -11.321 -0.304 2.767 261 2HO* G 25 2HO* G 25 -12.436 -1.804 4.788 262 H1* G 25 H1* G 25 -13.650 0.917 3.644 263 H8 G 25 H8 G 25 -11.140 3.471 4.227 264 H1 G 25 H1 G 25 -12.282 2.659 -2.106 265 1H2 G 25 1H2 G 25 -13.328 0.888 -2.405 266 2H2 G 25 2H2 G 25 -13.912 -0.135 -1.059 267 1H5* A 26 1H5* A 26 -12.138 -3.004 2.571 268 2H5* A 26 2H5* A 26 -10.947 -4.336 2.519 269 H4* A 26 H4* A 26 -12.076 -4.049 0.380 270 H3* A 26 H3* A 26 -9.217 -2.875 0.359 271 1H2* A 26 1H2* A 26 -9.446 -2.720 -2.033 272 2HO* A 26 2HO* A 26 -10.454 -4.298 -2.876 273 H1* A 26 H1* A 26 -11.744 -1.708 -1.952 274 H8 A 26 H8 A 26 -10.243 0.078 1.094 275 1H6 A 26 1H6 A 26 -7.487 3.763 -3.313 276 2H6 A 26 2H6 A 26 -7.627 3.643 -1.606 277 H2 A 26 H2 A 26 -9.495 0.123 -5.199 278 1H5* G 27 1H5* G 27 -9.956 -6.228 -2.101 279 2H5* G 27 2H5* G 27 -8.840 -7.583 -2.421 280 H4* G 27 H4* G 27 -9.397 -6.575 -4.624 281 H3* G 27 H3* G 27 -6.599 -6.001 -3.636 282 1H2* G 27 1H2* G 27 -6.042 -4.996 -5.640 283 2HO* G 27 2HO* G 27 -7.156 -6.644 -6.838 284 H1* G 27 H1* G 27 -8.382 -3.621 -5.954 285 H8 G 27 H8 G 27 -7.710 -3.486 -2.263 286 H1 G 27 H1 G 27 -4.831 1.166 -5.640 287 1H2 G 27 1H2 G 27 -5.061 0.826 -7.728 288 2H2 G 27 2H2 G 27 -5.802 -0.601 -8.456 289 1H5* A 28 1H5* A 28 -4.500 -6.522 -5.059 290 2H5* A 28 2H5* A 28 -3.125 -7.661 -5.117 291 H4* A 28 H4* A 28 -2.969 -7.942 -2.846 292 H3* A 28 H3* A 28 -5.599 -7.161 -2.256 293 1H2* A 28 1H2* A 28 -5.347 -4.742 -2.585 294 2HO* A 28 2HO* A 28 -5.714 -4.479 -0.469 295 H1* A 28 H1* A 28 -2.482 -4.649 -1.600 296 H8 A 28 H8 A 28 -4.221 -4.526 -5.025 297 1H6 A 28 1H6 A 28 -1.964 1.091 -5.739 298 2H6 A 28 2H6 A 28 -2.939 -0.132 -6.531 299 H2 A 28 H2 A 28 -1.291 0.009 -1.499 300 1H5* A 29 1H5* A 29 -0.051 -7.673 -1.754 301 2H5* A 29 2H5* A 29 -0.387 -8.843 -0.447 302 H4* A 29 H4* A 29 0.841 -6.057 -0.191 303 H3* A 29 H3* A 29 1.725 -8.971 0.190 304 1H2* A 29 1H2* A 29 2.507 -8.874 2.134 305 2HO* A 29 2HO* A 29 4.209 -7.605 1.596 306 H1* A 29 H1* A 29 1.298 -6.440 3.175 307 H8 A 29 H8 A 29 -0.966 -9.121 2.751 308 1H6 A 29 1H6 A 29 1.108 -11.117 8.314 309 2H6 A 29 2H6 A 29 -0.172 -11.322 7.098 310 H2 A 29 H2 A 29 3.853 -7.883 6.684 311 1H5* A 30 1H5* A 30 2.237 -7.791 -2.980 312 2H5* A 30 2H5* A 30 3.627 -7.666 -4.085 313 H4* A 30 H4* A 30 1.475 -7.357 -5.243 314 H3* A 30 H3* A 30 3.602 -5.306 -5.177 315 1H2* A 30 1H2* A 30 2.477 -3.517 -5.467 316 2HO* A 30 2HO* A 30 2.345 -4.306 -7.560 317 H1* A 30 H1* A 30 -0.397 -4.553 -5.514 318 H8 A 30 H8 A 30 0.574 -4.575 -2.193 319 1H6 A 30 1H6 A 30 1.760 1.306 -1.530 320 2H6 A 30 2H6 A 30 1.518 -0.216 -0.603 321 H2 A 30 H2 A 30 1.226 0.767 -5.802 322 1H5* C 31 1H5* C 31 5.874 -3.582 -9.119 323 2H5* C 31 2H5* C 31 6.169 -3.991 -7.402 324 H4* C 31 H4* C 31 3.634 -2.395 -8.184 325 H3* C 31 H3* C 31 6.390 -1.461 -7.416 326 1H2* C 31 1H2* C 31 5.589 0.399 -6.241 327 2HO* C 31 2HO* C 31 4.180 1.270 -7.690 328 H1* C 31 H1* C 31 3.168 -1.105 -5.821 329 1H4 C 31 1H4 C 31 4.402 0.291 0.278 330 2H4 C 31 2H4 C 31 4.177 -1.410 0.442 331 H5 C 31 H5 C 31 4.137 -2.881 -1.449 332 H6 C 31 H6 C 31 4.200 -2.974 -3.984 333 1H5* A 32 1H5* A 32 7.483 3.286 -8.862 334 2H5* A 32 2H5* A 32 8.949 2.544 -9.554 335 H4* A 32 H4* A 32 9.289 3.457 -7.337 336 H3* A 32 H3* A 32 9.460 0.381 -7.184 337 1H2* A 32 1H2* A 32 10.450 0.768 -5.167 338 2HO* A 32 2HO* A 32 11.954 2.277 -5.818 339 H1* A 32 H1* A 32 8.902 3.200 -4.634 340 H8 A 32 H8 A 32 7.317 -0.202 -5.249 341 1H6 A 32 1H6 A 32 7.142 -1.242 0.827 342 2H6 A 32 2H6 A 32 6.824 -1.717 -0.831 343 H2 A 32 H2 A 32 9.595 2.668 0.024 344 1H5* G 33 1H5* G 33 13.935 3.094 -6.631 345 2H5* G 33 2H5* G 33 15.128 1.777 -6.703 346 H4* G 33 H4* G 33 15.230 3.308 -4.694 347 H3* G 33 H3* G 33 14.929 0.309 -4.099 348 1H2* G 33 1H2* G 33 15.168 0.944 -1.653 349 2HO* G 33 2HO* G 33 16.720 2.515 -2.635 350 H1* G 33 H1* G 33 13.553 2.819 -1.670 351 H8 G 33 H8 G 33 12.115 0.494 -4.231 352 H1 G 33 H1 G 33 10.931 -1.132 1.876 353 1H2 G 33 1H2 G 33 12.062 0.225 3.207 354 2H2 G 33 2H2 G 33 13.570 0.915 2.567 355 1H5* C 34 1H5* C 34 20.293 0.314 -2.440 356 2H5* C 34 2H5* C 34 19.121 1.649 -2.387 357 H4* C 34 H4* C 34 19.734 0.988 -0.120 358 H3* C 34 H3* C 34 18.844 -1.842 -0.909 359 1H2* C 34 1H2* C 34 18.158 -2.243 1.366 360 2HO* C 34 2HO* C 34 20.034 -0.711 1.817 361 H1* C 34 H1* C 34 16.840 0.215 1.602 362 1H4 C 34 1H4 C 34 12.292 -3.779 -0.718 363 2H4 C 34 2H4 C 34 12.673 -3.362 -2.371 364 H5 C 34 H5 C 34 14.493 -1.876 -2.841 365 H6 C 34 H6 C 34 16.367 -0.540 -1.922 366 1H5* C 35 1H5* C 35 19.892 -4.340 -0.085 367 2H5* C 35 2H5* C 35 21.323 -5.187 -0.731 368 H4* C 35 H4* C 35 19.597 -6.387 -1.528 369 H3* C 35 H3* C 35 20.308 -4.513 -3.831 370 1H2* C 35 1H2* C 35 18.625 -5.306 -5.126 371 2HO* C 35 2HO* C 35 19.544 -7.508 -4.331 372 H1* C 35 H1* C 35 17.231 -6.516 -2.811 373 1H4 C 35 1H4 C 35 11.926 -4.005 -4.717 374 2H4 C 35 2H4 C 35 12.613 -2.990 -5.974 375 H5 C 35 H5 C 35 15.109 -2.543 -5.878 376 H6 C 35 H6 C 35 17.263 -3.428 -4.929 377 1H THR 1 1H THR 1 -3.077 13.203 -1.251 378 2H THR 1 2H THR 1 -1.731 13.602 -0.307 379 HA THR 1 HA THR 1 -1.546 11.533 -1.470 380 HB THR 1 HB THR 1 -0.681 11.465 1.399 381 HG1 THR 1 1HG THR 1 0.954 12.936 0.695 382 1HG2 THR 1 3HG2 THR 1 0.092 9.742 -0.333 383 2HG2 THR 1 2HG2 THR 1 0.632 11.137 -1.384 384 3HG2 THR 1 1HG2 THR 1 1.442 10.828 0.206 385 H ARG 2 H ARG 2 -3.158 11.118 1.790 386 HA ARG 2 HA ARG 2 -4.179 9.734 2.788 387 1HB ARG 2 2HB ARG 2 -5.722 9.953 0.495 388 2HB ARG 2 1HB ARG 2 -5.533 8.174 0.605 389 1HG ARG 2 2HG ARG 2 -6.333 8.404 3.068 390 2HG ARG 2 1HG ARG 2 -6.553 10.141 2.712 391 1HD ARG 2 2HD ARG 2 -8.552 9.215 2.766 392 2HD ARG 2 1HD ARG 2 -8.443 9.521 0.994 393 HE ARG 2 HE ARG 2 -8.232 6.886 2.511 394 1HH1 ARG 2 2HH2 ARG 2 -8.252 7.864 -0.922 395 2HH1 ARG 2 1HH2 ARG 2 -9.113 6.366 -1.242 396 1HH2 ARG 2 1HH1 ARG 2 -9.841 5.227 1.667 397 2HH2 ARG 2 2HH1 ARG 2 -10.038 5.386 0.113 398 H GLN 3 H GLN 3 -2.791 7.988 0.105 399 HA GLN 3 HA GLN 3 -2.735 5.436 1.037 400 1HB GLN 3 2HB GLN 3 -2.106 6.250 -1.346 401 2HB GLN 3 1HB GLN 3 -0.464 6.522 -0.689 402 1HG GLN 3 2HG GLN 3 -0.484 4.398 -1.761 403 2HG GLN 3 1HG GLN 3 -0.389 4.077 0.001 404 1HE2 GLN 3 2HE2 GLN 3 -2.866 1.582 -0.826 405 2HE2 GLN 3 1HE2 GLN 3 -1.181 1.917 -0.376 406 H ALA 4 H ALA 4 -0.500 7.984 1.967 407 HA ALA 4 HA ALA 4 1.613 6.646 3.101 408 1HB ALA 4 3HB ALA 4 1.255 9.171 2.967 409 2HB ALA 4 2HB ALA 4 0.263 9.066 4.438 410 3HB ALA 4 1HB ALA 4 2.005 8.542 4.467 411 H ARG 5 H ARG 5 -1.661 7.472 4.520 412 HA ARG 5 HA ARG 5 -1.408 6.284 7.067 413 1HB ARG 5 2HB ARG 5 -4.048 7.213 5.818 414 2HB ARG 5 1HB ARG 5 -3.703 6.855 7.530 415 1HG ARG 5 2HG ARG 5 -1.976 8.773 7.483 416 2HG ARG 5 1HG ARG 5 -2.674 9.207 5.879 417 1HD ARG 5 2HD ARG 5 -4.112 9.221 8.612 418 2HD ARG 5 1HD ARG 5 -3.520 10.663 7.730 419 HE ARG 5 HE ARG 5 -6.014 9.235 7.280 420 1HH1 ARG 5 2HH2 ARG 5 -3.899 11.428 5.239 421 2HH1 ARG 5 1HH2 ARG 5 -5.420 12.271 4.875 422 1HH2 ARG 5 2HH1 ARG 5 -7.450 10.335 6.510 423 2HH2 ARG 5 1HH1 ARG 5 -7.185 11.698 5.405 424 H ARG 6 H ARG 6 -2.299 5.181 3.890 425 HA ARG 6 HA ARG 6 -3.578 2.719 4.630 426 1HB ARG 6 2HB ARG 6 -3.821 4.055 2.242 427 2HB ARG 6 1HB ARG 6 -2.428 3.004 1.848 428 1HG ARG 6 2HG ARG 6 -3.895 1.020 2.691 429 2HG ARG 6 1HG ARG 6 -5.216 2.226 2.844 430 1HD ARG 6 2HD ARG 6 -5.983 1.932 0.912 431 2HD ARG 6 1HD ARG 6 -4.492 2.283 -0.005 432 HE ARG 6 HE ARG 6 -4.414 -0.046 -0.382 433 1HH1 ARG 6 2HH1 ARG 6 -7.396 0.411 1.560 434 2HH1 ARG 6 1HH1 ARG 6 -7.134 -1.086 2.300 435 1HH2 ARG 6 1HH2 ARG 6 -4.752 -2.092 -0.230 436 2HH2 ARG 6 2HH2 ARG 6 -6.205 -2.654 0.338 437 H ASN 7 H ASN 7 -0.341 3.433 3.043 438 HA ASN 7 HA ASN 7 0.752 1.030 3.451 439 1HB ASN 7 2HB ASN 7 2.017 3.714 2.982 440 2HB ASN 7 1HB ASN 7 3.133 2.405 3.289 441 1HD2 ASN 7 1HD2 ASN 7 1.733 2.861 -0.299 442 2HD2 ASN 7 2HD2 ASN 7 1.669 3.908 1.061 443 H ARG 8 H ARG 8 1.127 3.456 6.189 444 HA ARG 8 HA ARG 8 2.463 1.780 7.937 445 1HB ARG 8 2HB ARG 8 1.946 4.121 8.276 446 2HB ARG 8 1HB ARG 8 0.236 3.809 8.624 447 1HG ARG 8 2HG ARG 8 0.646 2.764 10.737 448 2HG ARG 8 1HG ARG 8 2.265 2.205 10.289 449 1HD ARG 8 2HD ARG 8 1.565 5.029 11.226 450 2HD ARG 8 1HD ARG 8 2.527 3.721 12.058 451 HE ARG 8 HE ARG 8 4.084 3.813 10.136 452 1HH1 ARG 8 1HH1 ARG 8 1.791 6.541 9.840 453 2HH1 ARG 8 2HH1 ARG 8 2.699 7.056 8.420 454 1HH2 ARG 8 1HH2 ARG 8 5.137 4.864 8.501 455 2HH2 ARG 8 2HH2 ARG 8 4.462 6.307 7.833 456 H ARG 9 H ARG 9 -1.048 2.147 7.439 457 HA ARG 9 HA ARG 9 -1.983 0.025 9.059 458 1HB ARG 9 2HB ARG 9 -3.199 1.844 6.930 459 2HB ARG 9 1HB ARG 9 -4.173 0.556 7.648 460 1HG ARG 9 2HG ARG 9 -4.556 2.766 8.545 461 2HG ARG 9 1HG ARG 9 -4.247 1.479 9.773 462 1HD ARG 9 2HD ARG 9 -2.095 2.483 10.375 463 2HD ARG 9 1HD ARG 9 -2.176 3.724 9.044 464 HE ARG 9 HE ARG 9 -4.619 3.940 10.173 465 1HH1 ARG 9 1HH1 ARG 9 -5.596 3.886 11.489 466 2HH1 ARG 9 2HH1 ARG 9 -5.243 3.738 13.171 467 1HH2 ARG 9 1HH2 ARG 9 -1.782 3.766 12.364 468 2HH2 ARG 9 2HH2 ARG 9 -2.916 3.997 13.696 469 H ARG 10 H ARG 10 -1.684 0.130 5.429 470 HA ARG 10 HA ARG 10 -2.725 -2.395 4.717 471 1HB ARG 10 2HB ARG 10 -2.197 0.025 3.517 472 2HB ARG 10 1HB ARG 10 -0.546 -0.648 3.315 473 1HG ARG 10 2HG ARG 10 -3.193 -1.191 1.908 474 2HG ARG 10 1HG ARG 10 -1.667 -0.481 1.357 475 1HD ARG 10 2HD ARG 10 -1.310 -2.515 0.298 476 2HD ARG 10 1HD ARG 10 -0.787 -3.082 1.903 477 HE ARG 10 HE ARG 10 -3.405 -3.620 0.524 478 1HH1 ARG 10 2HH1 ARG 10 -1.455 -5.411 2.707 479 2HH1 ARG 10 1HH1 ARG 10 -2.719 -5.470 3.836 480 1HH2 ARG 10 2HH2 ARG 10 -4.600 -5.049 1.242 481 2HH2 ARG 10 1HH2 ARG 10 -3.769 -6.225 1.913 482 H ARG 11 H ARG 11 -1.135 -2.863 6.885 483 HA ARG 11 HA ARG 11 0.935 -4.724 6.493 484 1HB ARG 11 2HB ARG 11 1.741 -1.806 6.653 485 2HB ARG 11 1HB ARG 11 2.322 -2.667 8.068 486 1HG ARG 11 2HG ARG 11 4.102 -2.847 7.003 487 2HG ARG 11 1HG ARG 11 3.460 -4.364 6.341 488 1HD ARG 11 2HD ARG 11 3.877 -1.540 5.007 489 2HD ARG 11 1HD ARG 11 4.880 -2.984 4.784 490 HE ARG 11 HE ARG 11 1.964 -3.047 3.993 491 1HH1 ARG 11 2HH2 ARG 11 5.292 -4.325 3.029 492 2HH1 ARG 11 1HH2 ARG 11 4.327 -5.330 2.006 493 1HH2 ARG 11 2HH1 ARG 11 1.500 -3.912 2.067 494 2HH2 ARG 11 1HH1 ARG 11 2.689 -4.687 1.085 495 H TRP 12 H TRP 12 0.474 -2.065 8.993 496 HA TRP 12 HA TRP 12 0.106 -3.760 11.102 497 1HB TRP 12 2HB TRP 12 -0.353 -0.764 10.926 498 2HB TRP 12 1HB TRP 12 -0.680 -1.698 12.418 499 HD1 TRP 12 HD1 TRP 12 2.388 -0.254 10.667 500 HE1 TRP 12 HE1 TRP 12 4.499 -1.088 11.942 501 HE3 TRP 12 HE3 TRP 12 0.225 -3.852 13.576 502 HZ2 TRP 12 HZ2 TRP 12 5.188 -3.174 13.681 503 HZ3 TRP 12 HZ3 TRP 12 1.687 -5.270 15.008 504 HH2 TRP 12 HH2 TRP 12 4.121 -4.940 15.049 505 H ARG 13 H ARG 13 -2.472 -2.839 8.912 506 HA ARG 13 HA ARG 13 -4.658 -3.356 10.556 507 1HB ARG 13 2HB ARG 13 -4.535 -2.007 8.447 508 2HB ARG 13 1HB ARG 13 -4.523 -3.504 7.472 509 1HG ARG 13 2HG ARG 13 -6.961 -3.814 8.088 510 2HG ARG 13 1HG ARG 13 -6.802 -2.622 9.399 511 1HD ARG 13 2HD ARG 13 -6.504 -0.753 7.749 512 2HD ARG 13 1HD ARG 13 -6.631 -1.907 6.377 513 HE ARG 13 HE ARG 13 -8.983 -1.601 6.590 514 1HH1 ARG 13 2HH1 ARG 13 -8.308 -0.117 9.612 515 2HH1 ARG 13 1HH1 ARG 13 -9.817 -0.502 10.009 516 1HH2 ARG 13 2HH2 ARG 13 -10.780 -1.740 7.272 517 2HH2 ARG 13 1HH2 ARG 13 -11.125 -1.210 8.893 518 H GLU 14 H GLU 14 -2.955 -5.397 8.079 519 HA GLU 14 HA GLU 14 -3.946 -7.890 8.161 520 1HB GLU 14 2HB GLU 14 -0.922 -7.254 8.221 521 2HB GLU 14 1HB GLU 14 -1.603 -8.788 7.685 522 1HG GLU 14 2HG GLU 14 -0.733 -6.886 5.985 523 2HG GLU 14 1HG GLU 14 -2.111 -7.963 5.606 524 H ARG 15 H ARG 15 -1.600 -6.756 10.534 525 HA ARG 15 HA ARG 15 -1.466 -9.140 12.075 526 1HB ARG 15 2HB ARG 15 -0.639 -6.275 12.803 527 2HB ARG 15 1HB ARG 15 -0.315 -7.680 13.838 528 1HG ARG 15 2HG ARG 15 1.737 -7.025 12.605 529 2HG ARG 15 1HG ARG 15 1.244 -8.705 12.213 530 1HD ARG 15 2HD ARG 15 0.364 -7.937 10.001 531 2HD ARG 15 1HD ARG 15 0.819 -6.244 10.412 532 HE ARG 15 HE ARG 15 2.523 -8.299 9.350 533 1HH1 ARG 15 2HH1 ARG 15 2.572 -4.926 10.732 534 2HH1 ARG 15 1HH1 ARG 15 4.117 -4.800 9.929 535 1HH2 ARG 15 1HH2 ARG 15 4.886 -7.815 9.394 536 2HH2 ARG 15 2HH2 ARG 15 5.129 -6.148 9.073 537 H GLN 16 H GLN 16 -4.079 -6.955 11.959 538 HA GLN 16 HA GLN 16 -5.373 -8.057 14.290 539 1HB GLN 16 2HB GLN 16 -5.109 -6.167 15.401 540 2HB GLN 16 1HB GLN 16 -4.431 -5.302 14.008 541 1HG GLN 16 2HG GLN 16 -7.446 -5.451 14.598 542 2HG GLN 16 1HG GLN 16 -6.314 -4.172 15.139 543 1HE2 GLN 16 2HE2 GLN 16 -8.032 -3.502 11.700 544 2HE2 GLN 16 1HE2 GLN 16 -8.540 -4.753 12.830 545 H ARG 17 H ARG 17 -5.798 -6.637 11.077 546 HA ARG 17 HA ARG 17 -8.432 -6.479 10.433 547 1HB ARG 17 2HB ARG 17 -6.525 -5.766 9.163 548 2HB ARG 17 1HB ARG 17 -6.055 -7.475 8.822 549 1HG ARG 17 2HG ARG 17 -8.191 -7.583 7.356 550 2HG ARG 17 1HG ARG 17 -8.520 -5.871 7.827 551 1HD ARG 17 2HD ARG 17 -6.155 -5.315 6.798 552 2HD ARG 17 1HD ARG 17 -6.143 -6.990 6.160 553 HE ARG 17 HE ARG 17 -8.240 -4.878 5.344 554 1HH1 ARG 17 1HH1 ARG 17 -5.828 -6.848 3.812 555 2HH1 ARG 17 2HH1 ARG 17 -6.919 -6.930 2.470 556 1HH2 ARG 17 2HH2 ARG 17 -9.239 -5.133 3.675 557 2HH2 ARG 17 1HH2 ARG 17 -8.664 -6.184 2.456 No H/Q in entry = 557
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