NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
3882 | 1eci | cing | 1-original | 13 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 604 H/Q atoms Start of MODEL 1 1 1H GLY 1 1H GLY 1 3.563 -14.878 6.915 2 2H GLY 1 3H GLY 1 4.424 -14.255 8.241 3 3H GLY 1 2H GLY 1 3.005 -13.486 7.711 4 1HA GLY 1 2HA GLY 1 4.949 -12.265 7.021 5 2HA GLY 1 1HA GLY 1 5.534 -13.719 6.190 6 H VAL 2 H VAL 2 3.725 -14.728 4.765 7 HA VAL 2 HA VAL 2 3.162 -12.895 2.638 8 HB VAL 2 HB VAL 2 3.656 -15.300 2.351 9 1HG1 VAL 2 2HG1 VAL 2 2.456 -16.273 4.236 10 2HG1 VAL 2 1HG1 VAL 2 0.894 -15.820 3.515 11 3HG1 VAL 2 3HG1 VAL 2 1.926 -17.028 2.717 12 1HG2 VAL 2 1HG2 VAL 2 2.582 -14.128 0.505 13 2HG2 VAL 2 3HG2 VAL 2 2.012 -15.810 0.588 14 3HG2 VAL 2 2HG2 VAL 2 0.972 -14.494 1.170 15 H ILE 3 H ILE 3 1.172 -12.313 1.765 16 HA ILE 3 HA ILE 3 -1.036 -11.998 3.729 17 HB ILE 3 HB ILE 3 -0.379 -10.456 1.199 18 1HG1 ILE 3 2HG1 ILE 3 -0.085 -9.700 4.133 19 2HG1 ILE 3 1HG1 ILE 3 1.226 -10.032 3.000 20 1HG2 ILE 3 2HG2 ILE 3 -2.813 -10.503 1.571 21 2HG2 ILE 3 1HG2 ILE 3 -2.577 -9.973 3.251 22 3HG2 ILE 3 3HG2 ILE 3 -2.176 -8.882 1.904 23 1HD1 ILE 3 1HD1 ILE 3 -0.718 -7.688 2.796 24 2HD1 ILE 3 3HD1 ILE 3 0.968 -7.613 3.349 25 3HD1 ILE 3 2HD1 ILE 3 0.611 -8.042 1.663 26 HA PRO 4 HA PRO 4 -3.191 -14.914 1.052 27 1HB PRO 4 2HB PRO 4 -5.491 -15.153 2.454 28 2HB PRO 4 1HB PRO 4 -3.937 -15.695 3.172 29 1HG PRO 4 1HG PRO 4 -5.356 -13.017 3.529 30 2HG PRO 4 2HG PRO 4 -4.790 -14.149 4.805 31 1HD PRO 4 1HD PRO 4 -3.254 -12.032 3.985 32 2HD PRO 4 2HD PRO 4 -2.514 -13.601 4.451 33 H LYS 5 H LYS 5 -5.286 -15.104 -0.047 34 HA LYS 5 HA LYS 5 -5.885 -12.982 -1.767 35 1HB LYS 5 2HB LYS 5 -6.393 -15.384 -2.193 36 2HB LYS 5 1HB LYS 5 -7.666 -15.330 -0.965 37 1HG LYS 5 2HG LYS 5 -8.822 -13.547 -2.349 38 2HG LYS 5 1HG LYS 5 -7.598 -13.800 -3.601 39 1HD LYS 5 2HD LYS 5 -8.297 -16.155 -3.840 40 2HD LYS 5 1HD LYS 5 -9.488 -15.948 -2.542 41 1HE LYS 5 2HE LYS 5 -10.687 -14.251 -3.926 42 2HE LYS 5 1HE LYS 5 -9.506 -14.506 -5.235 43 1HZ LYS 5 1HZ LYS 5 -11.278 -16.571 -4.067 44 2HZ LYS 5 3HZ LYS 5 -11.496 -15.803 -5.566 45 3HZ LYS 5 2HZ LYS 5 -10.153 -16.813 -5.316 46 H LYS 6 H LYS 6 -7.651 -14.106 1.090 47 HA LYS 6 HA LYS 6 -9.893 -12.455 1.029 48 1HB LYS 6 2HB LYS 6 -9.615 -14.348 2.578 49 2HB LYS 6 1HB LYS 6 -8.346 -13.477 3.448 50 1HG LYS 6 2HG LYS 6 -10.475 -13.381 4.672 51 2HG LYS 6 1HG LYS 6 -9.976 -11.763 4.158 52 1HD LYS 6 2HD LYS 6 -11.571 -11.883 2.248 53 2HD LYS 6 1HD LYS 6 -12.066 -13.503 2.771 54 1HE LYS 6 2HE LYS 6 -12.903 -12.553 4.914 55 2HE LYS 6 1HE LYS 6 -12.400 -10.929 4.386 56 1HZ LYS 6 2HZ LYS 6 -13.874 -11.130 2.503 57 2HZ LYS 6 1HZ LYS 6 -14.354 -12.679 3.008 58 3HZ LYS 6 3HZ LYS 6 -14.728 -11.322 3.960 59 H ILE 7 H ILE 7 -6.804 -11.825 2.701 60 HA ILE 7 HA ILE 7 -7.477 -9.253 3.682 61 HB ILE 7 HB ILE 7 -4.784 -10.487 3.060 62 1HG1 ILE 7 2HG1 ILE 7 -6.052 -11.640 4.819 63 2HG1 ILE 7 1HG1 ILE 7 -4.598 -10.865 5.459 64 1HG2 ILE 7 1HG2 ILE 7 -5.339 -7.889 4.554 65 2HG2 ILE 7 3HG2 ILE 7 -3.769 -8.719 4.493 66 3HG2 ILE 7 2HG2 ILE 7 -4.481 -8.063 3.006 67 1HD1 ILE 7 2HD1 ILE 7 -5.997 -9.003 6.353 68 2HD1 ILE 7 1HD1 ILE 7 -7.453 -9.797 5.707 69 3HD1 ILE 7 3HD1 ILE 7 -6.509 -10.580 6.993 70 H TRP 8 H TRP 8 -5.863 -10.196 0.652 71 HA TRP 8 HA TRP 8 -5.300 -7.633 -0.338 72 1HB TRP 8 2HB TRP 8 -5.937 -10.227 -1.790 73 2HB TRP 8 1HB TRP 8 -5.479 -8.738 -2.644 74 HD1 TRP 8 1HD TRP 8 -3.769 -11.787 -1.499 75 HE1 TRP 8 1HE TRP 8 -1.327 -11.437 -0.981 76 HE3 TRP 8 3HE TRP 8 -3.764 -6.672 -1.331 77 HZ2 TRP 8 2HZ TRP 8 0.401 -9.238 -0.535 78 HZ3 TRP 8 3HZ TRP 8 -1.642 -5.488 -0.892 79 HH2 TRP 8 2HH TRP 8 0.436 -6.767 -0.493 80 H GLU 9 H GLU 9 -8.283 -9.493 -0.597 81 HA GLU 9 HA GLU 9 -9.787 -7.691 -2.201 82 1HB GLU 9 2HB GLU 9 -10.700 -9.652 -0.048 83 2HB GLU 9 1HB GLU 9 -11.773 -8.832 -1.190 84 1HG GLU 9 2HG GLU 9 -10.766 -9.957 -3.075 85 2HG GLU 9 1HG GLU 9 -9.477 -10.642 -2.073 86 H THR 10 H THR 10 -9.443 -8.000 1.305 87 HA THR 10 HA THR 10 -11.324 -6.053 2.124 88 HB THR 10 HB THR 10 -8.786 -7.044 3.498 89 HG1 THR 10 HG1 THR 10 -10.371 -8.648 2.963 90 1HG2 THR 10 1HG2 THR 10 -11.217 -5.671 4.733 91 2HG2 THR 10 3HG2 THR 10 -9.858 -6.392 5.626 92 3HG2 THR 10 2HG2 THR 10 -9.587 -4.970 4.597 93 H VAL 11 H VAL 11 -7.835 -5.791 1.582 94 HA VAL 11 HA VAL 11 -7.606 -3.086 2.495 95 HB VAL 11 HB VAL 11 -5.330 -3.153 1.666 96 1HG1 VAL 11 1HG1 VAL 11 -6.117 -5.678 3.158 97 2HG1 VAL 11 3HG1 VAL 11 -4.470 -5.020 3.043 98 3HG1 VAL 11 2HG1 VAL 11 -5.745 -4.089 3.858 99 1HG2 VAL 11 2HG2 VAL 11 -5.988 -5.852 0.451 100 2HG2 VAL 11 1HG2 VAL 11 -5.566 -4.367 -0.431 101 3HG2 VAL 11 3HG2 VAL 11 -4.357 -5.161 0.601 102 H CYS 12 H CYS 12 -8.224 -4.503 -0.619 103 HA CYS 12 HA CYS 12 -7.455 -3.077 -2.645 104 1HB CYS 12 2HB CYS 12 -10.231 -3.962 -1.967 105 2HB CYS 12 1HB CYS 12 -10.027 -2.942 -3.386 106 HA PRO 13 HA PRO 13 -10.211 0.852 -2.465 107 1HB PRO 13 2HB PRO 13 -11.610 1.449 -0.170 108 2HB PRO 13 1HB PRO 13 -12.273 0.418 -1.478 109 1HG PRO 13 1HG PRO 13 -10.863 -0.449 1.088 110 2HG PRO 13 2HG PRO 13 -12.434 -1.012 0.426 111 1HD PRO 13 1HD PRO 13 -10.196 -2.444 -0.029 112 2HD PRO 13 2HD PRO 13 -11.397 -2.215 -1.343 113 H THR 14 H THR 14 -9.046 0.100 0.799 114 HA THR 14 HA THR 14 -8.199 2.674 1.592 115 HB THR 14 HB THR 14 -7.087 -0.044 2.428 116 HG1 THR 14 HG1 THR 14 -8.695 0.165 4.083 117 1HG2 THR 14 1HG2 THR 14 -7.103 2.622 3.919 118 2HG2 THR 14 3HG2 THR 14 -6.568 1.062 4.582 119 3HG2 THR 14 2HG2 THR 14 -5.669 1.812 3.244 120 H VAL 15 H VAL 15 -6.343 0.004 0.174 121 HA VAL 15 HA VAL 15 -3.865 1.426 0.013 122 HB VAL 15 HB VAL 15 -3.040 -0.444 -1.283 123 1HG1 VAL 15 1HG1 VAL 15 -4.712 -1.291 1.107 124 2HG1 VAL 15 3HG1 VAL 15 -3.381 -2.237 0.397 125 3HG1 VAL 15 2HG1 VAL 15 -3.054 -0.652 1.136 126 1HG2 VAL 15 2HG2 VAL 15 -5.882 -1.520 -1.313 127 2HG2 VAL 15 1HG2 VAL 15 -4.944 -0.968 -2.718 128 3HG2 VAL 15 3HG2 VAL 15 -4.432 -2.413 -1.819 129 H GLU 16 H GLU 16 -6.583 1.181 -2.112 130 HA GLU 16 HA GLU 16 -5.607 1.417 -4.651 131 1HB GLU 16 2HB GLU 16 -7.967 1.164 -4.144 132 2HB GLU 16 1HB GLU 16 -8.052 2.786 -3.472 133 1HG GLU 16 2HG GLU 16 -7.408 2.204 -6.395 134 2HG GLU 16 1HG GLU 16 -9.044 2.486 -5.786 135 HA PRO 17 HA PRO 17 -5.647 6.264 -4.686 136 1HB PRO 17 2HB PRO 17 -5.137 7.543 -2.275 137 2HB PRO 17 1HB PRO 17 -6.781 7.224 -2.912 138 1HG PRO 17 1HG PRO 17 -5.152 5.557 -0.941 139 2HG PRO 17 2HG PRO 17 -6.849 6.128 -0.797 140 1HD PRO 17 1HD PRO 17 -6.377 3.636 -1.653 141 2HD PRO 17 2HD PRO 17 -7.618 4.625 -2.491 142 H TRP 18 H TRP 18 -3.641 4.913 -2.092 143 HA TRP 18 HA TRP 18 -1.258 6.367 -2.646 144 1HB TRP 18 2HB TRP 18 -1.453 3.598 -1.380 145 2HB TRP 18 1HB TRP 18 -0.124 4.760 -1.210 146 HD1 TRP 18 1HD TRP 18 -1.715 7.481 -0.451 147 HE1 TRP 18 1HE TRP 18 -2.921 7.709 1.745 148 HE3 TRP 18 3HE TRP 18 -2.281 2.514 0.596 149 HZ2 TRP 18 2HZ TRP 18 -4.000 5.973 3.706 150 HZ3 TRP 18 3HZ TRP 18 -3.433 1.845 2.684 151 HH2 TRP 18 2HH TRP 18 -4.292 3.572 4.234 152 H ALA 19 H ALA 19 -2.449 3.248 -3.779 153 HA ALA 19 HA ALA 19 -0.073 2.120 -4.757 154 1HB ALA 19 1HB ALA 19 -2.939 1.700 -5.708 155 2HB ALA 19 3HB ALA 19 -1.567 0.630 -6.076 156 3HB ALA 19 2HB ALA 19 -2.122 0.821 -4.397 157 H LYS 20 H LYS 20 -2.641 3.641 -6.743 158 HA LYS 20 HA LYS 20 -1.119 3.760 -9.130 159 1HB LYS 20 2HB LYS 20 -3.617 5.146 -8.193 160 2HB LYS 20 1HB LYS 20 -2.801 5.746 -9.642 161 1HG LYS 20 2HG LYS 20 -4.549 4.148 -10.260 162 2HG LYS 20 1HG LYS 20 -2.955 3.526 -10.696 163 1HD LYS 20 2HD LYS 20 -4.278 1.711 -9.802 164 2HD LYS 20 1HD LYS 20 -2.991 2.079 -8.645 165 1HE LYS 20 2HE LYS 20 -4.665 3.469 -7.347 166 2HE LYS 20 1HE LYS 20 -5.927 2.890 -8.453 167 1HZ LYS 20 1HZ LYS 20 -4.185 1.174 -6.784 168 2HZ LYS 20 3HZ LYS 20 -5.806 1.558 -6.458 169 3HZ LYS 20 2HZ LYS 20 -5.410 0.640 -7.832 170 H LYS 21 H LYS 21 -1.499 6.123 -6.528 171 HA LYS 21 HA LYS 21 0.393 8.000 -7.738 172 1HB LYS 21 2HB LYS 21 -0.842 7.925 -4.953 173 2HB LYS 21 1HB LYS 21 0.098 9.263 -5.637 174 1HG LYS 21 2HG LYS 21 -1.618 9.546 -7.420 175 2HG LYS 21 1HG LYS 21 -2.564 8.230 -6.712 176 1HD LYS 21 2HD LYS 21 -3.524 10.341 -6.006 177 2HD LYS 21 1HD LYS 21 -2.794 9.548 -4.604 178 1HE LYS 21 2HE LYS 21 -2.301 11.960 -4.579 179 2HE LYS 21 1HE LYS 21 -0.799 11.039 -4.805 180 1HZ LYS 21 1HZ LYS 21 -2.396 12.308 -6.952 181 2HZ LYS 21 3HZ LYS 21 -0.936 12.897 -6.313 182 3HZ LYS 21 2HZ LYS 21 -0.960 11.427 -7.166 183 H CYS 22 H CYS 22 1.568 5.560 -7.622 184 HA CYS 22 HA CYS 22 3.960 6.102 -6.074 185 1HB CYS 22 2HB CYS 22 2.372 4.889 -4.466 186 2HB CYS 22 1HB CYS 22 2.466 3.485 -5.545 187 H SER 23 H SER 23 5.522 4.164 -6.393 188 HA SER 23 HA SER 23 5.131 2.634 -8.867 189 1HB SER 23 2HB SER 23 7.136 3.541 -9.970 190 2HB SER 23 1HB SER 23 5.984 4.850 -9.643 191 HG SER 23 HG SER 23 7.237 5.329 -7.737 192 H GLY 24 H GLY 24 7.479 1.668 -9.391 193 1HA GLY 24 2HA GLY 24 9.300 0.362 -8.665 194 2HA GLY 24 1HA GLY 24 8.830 0.653 -6.984 195 H ASP 25 H ASP 25 9.512 -1.722 -7.288 196 HA ASP 25 HA ASP 25 7.932 -3.677 -8.544 197 1HB ASP 25 2HB ASP 25 9.627 -3.925 -6.013 198 2HB ASP 25 1HB ASP 25 9.070 -5.276 -7.018 199 H ILE 26 H ILE 26 7.796 -2.461 -5.228 200 HA ILE 26 HA ILE 26 5.853 -4.294 -4.236 201 HB ILE 26 HB ILE 26 6.407 -1.482 -3.242 202 1HG1 ILE 26 2HG1 ILE 26 8.549 -2.637 -3.433 203 2HG1 ILE 26 1HG1 ILE 26 8.099 -2.412 -1.745 204 1HG2 ILE 26 1HG2 ILE 26 5.351 -3.954 -1.805 205 2HG2 ILE 26 3HG2 ILE 26 5.741 -2.398 -1.039 206 3HG2 ILE 26 2HG2 ILE 26 4.421 -2.501 -2.225 207 1HD1 ILE 26 1HD1 ILE 26 7.821 -5.017 -3.322 208 2HD1 ILE 26 3HD1 ILE 26 9.076 -4.653 -2.115 209 3HD1 ILE 26 2HD1 ILE 26 7.377 -4.794 -1.612 210 H ALA 27 H ALA 27 5.550 -0.969 -5.468 211 HA ALA 27 HA ALA 27 2.787 -0.576 -5.157 212 1HB ALA 27 2HB ALA 27 4.330 1.217 -5.868 213 2HB ALA 27 1HB ALA 27 4.593 0.393 -7.423 214 3HB ALA 27 3HB ALA 27 2.990 1.053 -7.025 215 H THR 28 H THR 28 4.564 -1.973 -7.873 216 HA THR 28 HA THR 28 2.400 -2.641 -9.566 217 HB THR 28 HB THR 28 5.112 -4.005 -9.256 218 HG1 THR 28 HG1 THR 28 4.230 -1.875 -10.940 219 1HG2 THR 28 1HG2 THR 28 3.199 -4.011 -11.636 220 2HG2 THR 28 3HG2 THR 28 4.839 -4.702 -11.612 221 3HG2 THR 28 2HG2 THR 28 3.564 -5.408 -10.595 222 H TYR 29 H TYR 29 3.912 -4.408 -6.910 223 HA TYR 29 HA TYR 29 2.692 -6.940 -7.314 224 1HB TYR 29 2HB TYR 29 4.612 -6.778 -5.880 225 2HB TYR 29 1HB TYR 29 3.823 -5.599 -4.829 226 HD1 TYR 29 1HD TYR 29 3.094 -9.057 -6.158 227 HD2 TYR 29 2HD TYR 29 3.105 -6.398 -2.786 228 HE1 TYR 29 1HE TYR 29 2.238 -10.875 -4.719 229 HE2 TYR 29 2HE TYR 29 2.261 -8.219 -1.347 230 HH TYR 29 HH TYR 29 1.515 -11.450 -2.676 231 H ILE 30 H ILE 30 1.869 -4.466 -4.889 232 HA ILE 30 HA ILE 30 -0.479 -5.576 -3.875 233 HB ILE 30 HB ILE 30 0.298 -2.655 -4.216 234 1HG1 ILE 30 2HG1 ILE 30 0.603 -4.479 -1.798 235 2HG1 ILE 30 1HG1 ILE 30 1.906 -4.079 -2.924 236 1HG2 ILE 30 1HG2 ILE 30 -1.841 -3.847 -2.397 237 2HG2 ILE 30 3HG2 ILE 30 -1.291 -2.156 -2.368 238 3HG2 ILE 30 2HG2 ILE 30 -2.120 -2.790 -3.800 239 1HD1 ILE 30 2HD1 ILE 30 1.700 -1.679 -2.324 240 2HD1 ILE 30 1HD1 ILE 30 0.397 -2.078 -1.179 241 3HD1 ILE 30 3HD1 ILE 30 2.045 -2.679 -0.896 242 H LYS 31 H LYS 31 -0.097 -3.308 -6.557 243 HA LYS 31 HA LYS 31 -2.724 -2.893 -7.384 244 1HB LYS 31 2HB LYS 31 -0.787 -1.737 -8.316 245 2HB LYS 31 1HB LYS 31 -0.170 -3.225 -9.017 246 1HG LYS 31 2HG LYS 31 -2.791 -1.918 -9.846 247 2HG LYS 31 1HG LYS 31 -1.244 -1.590 -10.627 248 1HD LYS 31 2HD LYS 31 -2.760 -4.241 -10.619 249 2HD LYS 31 1HD LYS 31 -2.496 -3.151 -11.973 250 1HE LYS 31 2HE LYS 31 -0.097 -3.618 -11.987 251 2HE LYS 31 1HE LYS 31 -0.249 -4.630 -10.534 252 1HZ LYS 31 1HZ LYS 31 -1.568 -5.130 -13.134 253 2HZ LYS 31 3HZ LYS 31 -0.211 -5.951 -12.527 254 3HZ LYS 31 2HZ LYS 31 -1.710 -6.090 -11.740 255 H ARG 32 H ARG 32 -0.520 -5.499 -8.357 256 HA ARG 32 HA ARG 32 -2.273 -6.930 -10.050 257 1HB ARG 32 2HB ARG 32 0.180 -7.269 -9.988 258 2HB ARG 32 1HB ARG 32 0.045 -7.994 -8.379 259 1HG ARG 32 2HG ARG 32 -1.362 -9.816 -9.311 260 2HG ARG 32 1HG ARG 32 -1.207 -9.101 -10.926 261 1HD ARG 32 2HD ARG 32 1.247 -9.466 -10.855 262 2HD ARG 32 1HD ARG 32 1.097 -10.163 -9.223 263 HE ARG 32 HE ARG 32 -0.655 -11.563 -10.959 264 1HH1 ARG 32 2HH2 ARG 32 2.783 -11.086 -10.416 265 2HH1 ARG 32 1HH2 ARG 32 3.216 -12.645 -11.037 266 1HH2 ARG 32 2HH1 ARG 32 -0.068 -13.600 -11.768 267 2HH2 ARG 32 1HH1 ARG 32 1.600 -14.068 -11.802 268 H GLU 33 H GLU 33 -1.741 -7.171 -6.546 269 HA GLU 33 HA GLU 33 -3.102 -9.623 -6.111 270 1HB GLU 33 2HB GLU 33 -2.837 -7.300 -4.158 271 2HB GLU 33 1HB GLU 33 -3.206 -8.981 -3.766 272 1HG GLU 33 2HG GLU 33 -0.569 -7.900 -4.829 273 2HG GLU 33 1HG GLU 33 -0.883 -8.513 -3.213 274 H CYS 34 H CYS 34 -4.259 -6.318 -5.471 275 HA CYS 34 HA CYS 34 -6.946 -7.016 -4.887 276 1HB CYS 34 2HB CYS 34 -6.027 -4.863 -4.197 277 2HB CYS 34 1HB CYS 34 -5.761 -4.389 -5.888 278 H GLY 35 H GLY 35 -5.465 -5.796 -7.862 279 1HA GLY 35 2HA GLY 35 -7.760 -5.483 -9.455 280 2HA GLY 35 1HA GLY 35 -6.123 -5.742 -10.076 281 H LYS 36 H LYS 36 -5.414 -8.136 -9.592 282 HA LYS 36 HA LYS 36 -7.051 -9.911 -11.156 283 1HB LYS 36 2HB LYS 36 -4.531 -9.926 -11.078 284 2HB LYS 36 1HB LYS 36 -4.625 -10.573 -9.434 285 1HG LYS 36 2HG LYS 36 -5.808 -12.581 -10.278 286 2HG LYS 36 1HG LYS 36 -5.716 -11.937 -11.927 287 1HD LYS 36 2HD LYS 36 -3.226 -11.980 -11.792 288 2HD LYS 36 1HD LYS 36 -3.333 -12.642 -10.153 289 1HE LYS 36 2HE LYS 36 -2.867 -14.443 -11.755 290 2HE LYS 36 1HE LYS 36 -4.488 -14.665 -11.058 291 1HZ LYS 36 1HZ LYS 36 -3.876 -13.410 -13.672 292 2HZ LYS 36 3HZ LYS 36 -4.492 -14.975 -13.437 293 3HZ LYS 36 2HZ LYS 36 -5.424 -13.622 -13.006 294 H LEU 37 H LEU 37 -8.995 -9.924 -10.029 295 HA LEU 37 HA LEU 37 -9.308 -11.896 -7.932 296 1HB LEU 37 2HB LEU 37 -8.509 -9.847 -6.700 297 2HB LEU 37 1HB LEU 37 -9.900 -8.964 -7.317 298 HG LEU 37 HG LEU 37 -10.100 -9.667 -4.966 299 1HD1 LEU 37 2HD1 LEU 37 -12.167 -9.241 -6.198 300 2HD1 LEU 37 1HD1 LEU 37 -12.235 -10.940 -6.723 301 3HD1 LEU 37 3HD1 LEU 37 -12.393 -10.539 -5.006 302 1HD2 LEU 37 1HD2 LEU 37 -8.912 -11.785 -5.003 303 2HD2 LEU 37 3HD2 LEU 37 -10.560 -12.031 -4.382 304 3HD2 LEU 37 2HD2 LEU 37 -10.161 -12.506 -6.047 305 1H TRP 1 1H TRP 1 -4.817 -0.493 10.164 306 2H TRP 1 3H TRP 1 -4.464 1.168 10.114 307 3H TRP 1 2H TRP 1 -4.292 0.307 11.567 308 HA TRP 1 HA TRP 1 -6.242 1.609 11.651 309 1HB TRP 1 2HB TRP 1 -8.110 1.114 10.008 310 2HB TRP 1 1HB TRP 1 -6.714 1.992 9.364 311 HD1 TRP 1 1HD TRP 1 -8.279 -1.663 9.266 312 HE1 TRP 1 1HE TRP 1 -7.358 -2.906 7.274 313 HE3 TRP 1 3HE TRP 1 -4.981 1.888 7.645 314 HZ2 TRP 1 2HZ TRP 1 -5.486 -2.401 5.208 315 HZ3 TRP 1 3HZ TRP 1 -3.627 1.442 5.622 316 HH2 TRP 1 2HH TRP 1 -3.884 -0.696 4.404 317 H SER 2 H SER 2 -6.373 -1.761 10.527 318 HA SER 2 HA SER 2 -8.308 -2.558 12.568 319 1HB SER 2 2HB SER 2 -8.226 -3.535 10.243 320 2HB SER 2 1HB SER 2 -6.634 -4.218 10.628 321 HG SER 2 HG SER 2 -8.324 -5.747 10.957 322 H THR 3 H THR 3 -7.686 -4.684 13.777 323 HA THR 3 HA THR 3 -5.188 -4.382 15.254 324 HB THR 3 HB THR 3 -7.278 -6.604 15.300 325 HG1 THR 3 HG1 THR 3 -7.936 -5.472 17.216 326 1HG2 THR 3 2HG2 THR 3 -5.094 -7.367 16.236 327 2HG2 THR 3 1HG2 THR 3 -5.068 -5.951 17.310 328 3HG2 THR 3 3HG2 THR 3 -6.324 -7.196 17.508 329 H ILE 4 H ILE 4 -6.596 -6.999 13.289 330 HA ILE 4 HA ILE 4 -4.032 -8.301 12.885 331 HB ILE 4 HB ILE 4 -6.816 -8.844 11.820 332 1HG1 ILE 4 2HG1 ILE 4 -6.608 -10.968 13.150 333 2HG1 ILE 4 1HG1 ILE 4 -5.115 -10.332 13.843 334 1HG2 ILE 4 1HG2 ILE 4 -4.313 -10.484 11.276 335 2HG2 ILE 4 3HG2 ILE 4 -5.978 -10.994 10.913 336 3HG2 ILE 4 2HG2 ILE 4 -5.280 -9.593 10.078 337 1HD1 ILE 4 1HD1 ILE 4 -7.872 -9.058 14.138 338 2HD1 ILE 4 3HD1 ILE 4 -7.038 -10.036 15.367 339 3HD1 ILE 4 2HD1 ILE 4 -6.364 -8.472 14.884 340 H VAL 5 H VAL 5 -6.423 -6.866 10.669 341 HA VAL 5 HA VAL 5 -5.029 -7.306 8.282 342 HB VAL 5 HB VAL 5 -6.964 -5.035 8.852 343 1HG1 VAL 5 1HG1 VAL 5 -6.206 -6.334 6.212 344 2HG1 VAL 5 3HG1 VAL 5 -7.496 -5.131 6.443 345 3HG1 VAL 5 2HG1 VAL 5 -5.803 -4.681 6.736 346 1HG2 VAL 5 2HG2 VAL 5 -7.555 -7.871 7.919 347 2HG2 VAL 5 1HG2 VAL 5 -7.982 -7.169 9.497 348 3HG2 VAL 5 3HG2 VAL 5 -8.736 -6.544 8.015 349 H LYS 6 H LYS 6 -4.967 -4.480 10.391 350 HA LYS 6 HA LYS 6 -3.424 -2.657 8.961 351 1HB LYS 6 2HB LYS 6 -4.435 -2.117 11.089 352 2HB LYS 6 1HB LYS 6 -3.507 -3.375 11.918 353 1HG LYS 6 2HG LYS 6 -1.413 -2.085 11.495 354 2HG LYS 6 1HG LYS 6 -2.374 -0.812 10.719 355 1HD LYS 6 2HD LYS 6 -3.541 -0.341 12.822 356 2HD LYS 6 1HD LYS 6 -2.793 -1.745 13.591 357 1HE LYS 6 2HE LYS 6 -1.718 0.376 14.303 358 2HE LYS 6 1HE LYS 6 -0.589 -0.707 13.461 359 1HZ LYS 6 2HZ LYS 6 -0.938 0.556 11.452 360 2HZ LYS 6 1HZ LYS 6 -2.015 1.595 12.257 361 3HZ LYS 6 3HZ LYS 6 -0.375 1.557 12.703 362 H LEU 7 H LEU 7 -2.214 -4.995 11.354 363 HA LEU 7 HA LEU 7 0.544 -4.557 10.926 364 1HB LEU 7 2HB LEU 7 -0.874 -7.030 12.000 365 2HB LEU 7 1HB LEU 7 0.853 -6.684 12.173 366 HG LEU 7 HG LEU 7 -1.427 -5.021 13.309 367 1HD1 LEU 7 2HD1 LEU 7 -1.188 -7.141 14.498 368 2HD1 LEU 7 1HD1 LEU 7 0.555 -6.854 14.714 369 3HD1 LEU 7 3HD1 LEU 7 -0.629 -5.799 15.522 370 1HD2 LEU 7 2HD2 LEU 7 1.574 -4.632 13.647 371 2HD2 LEU 7 1HD2 LEU 7 0.459 -3.557 12.770 372 3HD2 LEU 7 3HD2 LEU 7 0.310 -3.744 14.529 373 H THR 8 H THR 8 -1.699 -6.679 9.289 374 HA THR 8 HA THR 8 0.199 -8.406 8.029 375 HB THR 8 HB THR 8 -2.656 -7.674 7.252 376 HG1 THR 8 HG1 THR 8 -2.363 -8.668 9.324 377 1HG2 THR 8 1HG2 THR 8 -0.969 -10.050 6.343 378 2HG2 THR 8 3HG2 THR 8 -2.700 -9.814 6.011 379 3HG2 THR 8 2HG2 THR 8 -1.506 -8.696 5.319 380 H ILE 9 H ILE 9 -1.648 -5.648 6.718 381 HA ILE 9 HA ILE 9 -0.296 -5.793 4.167 382 HB ILE 9 HB ILE 9 -2.689 -5.197 4.424 383 1HG1 ILE 9 2HG1 ILE 9 -2.741 -3.330 2.784 384 2HG1 ILE 9 1HG1 ILE 9 -1.011 -3.078 3.037 385 1HG2 ILE 9 2HG2 ILE 9 -2.595 -3.753 6.419 386 2HG2 ILE 9 1HG2 ILE 9 -1.707 -2.521 5.499 387 3HG2 ILE 9 3HG2 ILE 9 -3.374 -2.931 5.051 388 1HD1 ILE 9 1HD1 ILE 9 -2.283 -5.620 1.927 389 2HD1 ILE 9 3HD1 ILE 9 -1.435 -4.374 0.983 390 3HD1 ILE 9 2HD1 ILE 9 -0.538 -5.353 2.162 391 H CYS 10 H CYS 10 -0.211 -3.588 6.897 392 HA CYS 10 HA CYS 10 1.064 -1.383 5.968 393 1HB CYS 10 2HB CYS 10 1.200 -2.739 8.649 394 2HB CYS 10 1HB CYS 10 2.155 -1.281 8.337 395 HA PRO 11 HA PRO 11 5.584 -3.080 6.726 396 1HB PRO 11 2HB PRO 11 5.853 -5.780 6.046 397 2HB PRO 11 1HB PRO 11 5.732 -5.153 7.720 398 1HG PRO 11 1HG PRO 11 3.518 -6.225 5.924 399 2HG PRO 11 2HG PRO 11 3.875 -6.634 7.636 400 1HD PRO 11 1HD PRO 11 1.952 -4.865 7.112 401 2HD PRO 11 2HD PRO 11 3.127 -4.486 8.415 402 H THR 12 H THR 12 3.585 -4.828 4.365 403 HA THR 12 HA THR 12 5.273 -4.606 2.101 404 HB THR 12 HB THR 12 2.217 -4.614 2.110 405 HG1 THR 12 HG1 THR 12 2.507 -6.908 2.021 406 1HG2 THR 12 2HG2 THR 12 3.221 -4.155 -0.119 407 2HG2 THR 12 1HG2 THR 12 4.214 -5.621 0.031 408 3HG2 THR 12 3HG2 THR 12 2.443 -5.753 -0.070 409 H LEU 13 H LEU 13 2.674 -2.492 3.287 410 HA LEU 13 HA LEU 13 2.664 -0.583 1.214 411 1HB LEU 13 2HB LEU 13 2.024 -0.146 4.162 412 2HB LEU 13 1HB LEU 13 1.593 0.934 2.832 413 HG LEU 13 HG LEU 13 0.600 -1.902 3.199 414 1HD1 LEU 13 1HD1 LEU 13 -0.851 0.752 3.548 415 2HD1 LEU 13 3HD1 LEU 13 -1.611 -0.855 3.625 416 3HD1 LEU 13 2HD1 LEU 13 -0.401 -0.385 4.839 417 1HD2 LEU 13 2HD2 LEU 13 -0.146 0.138 1.065 418 2HD2 LEU 13 1HD2 LEU 13 0.757 -1.375 0.815 419 3HD2 LEU 13 3HD2 LEU 13 -0.945 -1.432 1.319 420 H LYS 14 H LYS 14 4.661 -0.759 4.116 421 HA LYS 14 HA LYS 14 5.913 1.791 3.931 422 1HB LYS 14 2HB LYS 14 6.859 -0.844 5.135 423 2HB LYS 14 1HB LYS 14 7.753 0.672 5.288 424 1HG LYS 14 2HG LYS 14 4.896 0.257 6.268 425 2HG LYS 14 1HG LYS 14 6.339 0.120 7.284 426 1HD LYS 14 2HD LYS 14 6.888 2.505 6.792 427 2HD LYS 14 1HD LYS 14 5.426 2.630 5.802 428 1HE LYS 14 2HE LYS 14 5.054 3.604 8.026 429 2HE LYS 14 1HE LYS 14 4.020 2.173 7.799 430 1HZ LYS 14 2HZ LYS 14 5.644 0.879 9.015 431 2HZ LYS 14 1HZ LYS 14 6.610 2.258 9.240 432 3HZ LYS 14 3HZ LYS 14 5.070 2.172 9.953 433 H SER 15 H SER 15 6.847 -1.393 2.690 434 HA SER 15 HA SER 15 9.270 -0.710 1.420 435 1HB SER 15 2HB SER 15 7.222 -2.792 0.515 436 2HB SER 15 1HB SER 15 8.946 -2.738 0.082 437 HG SER 15 HG SER 15 7.916 -3.010 2.733 438 H MET 16 H MET 16 5.945 -0.589 0.244 439 HA MET 16 HA MET 16 6.408 0.327 -2.406 440 1HB MET 16 2HB MET 16 4.239 -0.588 -1.558 441 2HB MET 16 1HB MET 16 4.038 0.849 -0.556 442 1HG MET 16 2HG MET 16 3.930 2.269 -2.546 443 2HG MET 16 1HG MET 16 4.197 0.866 -3.595 444 1HE MET 16 1HE MET 16 1.742 2.740 -1.155 445 2HE MET 16 3HE MET 16 0.380 1.601 -1.035 446 3HE MET 16 2HE MET 16 1.949 1.186 -0.310 447 H ALA 17 H ALA 17 5.936 2.026 0.635 448 HA ALA 17 HA ALA 17 5.595 4.671 -0.244 449 1HB ALA 17 2HB ALA 17 5.129 3.951 2.058 450 2HB ALA 17 1HB ALA 17 6.860 3.658 2.341 451 3HB ALA 17 3HB ALA 17 6.279 5.307 2.057 452 H LYS 18 H LYS 18 8.508 2.802 0.214 453 HA LYS 18 HA LYS 18 10.538 4.662 0.389 454 1HB LYS 18 2HB LYS 18 10.574 2.176 -1.380 455 2HB LYS 18 1HB LYS 18 11.987 3.011 -0.733 456 1HG LYS 18 2HG LYS 18 9.893 1.673 1.019 457 2HG LYS 18 1HG LYS 18 11.318 0.843 0.411 458 1HD LYS 18 2HD LYS 18 11.691 1.503 2.704 459 2HD LYS 18 1HD LYS 18 12.780 2.400 1.647 460 1HE LYS 18 2HE LYS 18 11.806 3.733 3.545 461 2HE LYS 18 1HE LYS 18 11.530 4.453 1.956 462 1HZ LYS 18 1HZ LYS 18 9.616 2.790 3.505 463 2HZ LYS 18 3HZ LYS 18 9.539 4.475 3.298 464 3HZ LYS 18 2HZ LYS 18 9.323 3.444 1.966 465 H LYS 19 H LYS 19 8.829 3.702 -2.548 466 HA LYS 19 HA LYS 19 9.900 6.115 -3.907 467 1HB LYS 19 2HB LYS 19 11.249 4.094 -4.558 468 2HB LYS 19 1HB LYS 19 9.773 3.352 -5.193 469 1HG LYS 19 2HG LYS 19 9.535 5.280 -6.792 470 2HG LYS 19 1HG LYS 19 11.049 5.946 -6.174 471 1HD LYS 19 2HD LYS 19 10.732 3.249 -7.564 472 2HD LYS 19 1HD LYS 19 11.346 4.726 -8.319 473 1HE LYS 19 2HE LYS 19 12.669 3.233 -6.000 474 2HE LYS 19 1HE LYS 19 13.198 3.213 -7.696 475 1HZ LYS 19 1HZ LYS 19 13.030 5.609 -5.965 476 2HZ LYS 19 3HZ LYS 19 14.454 4.787 -6.391 477 3HZ LYS 19 2HZ LYS 19 13.542 5.582 -7.583 478 H CYS 20 H CYS 20 7.619 6.497 -2.929 479 HA CYS 20 HA CYS 20 5.615 6.009 -5.062 480 1HB CYS 20 2HB CYS 20 5.296 7.130 -2.256 481 2HB CYS 20 1HB CYS 20 3.995 7.070 -3.455 482 H GLU 21 H GLU 21 4.132 7.847 -5.495 483 HA GLU 21 HA GLU 21 5.748 10.080 -6.491 484 1HB GLU 21 2HB GLU 21 2.750 9.704 -6.831 485 2HB GLU 21 1HB GLU 21 3.860 10.627 -7.852 486 1HG GLU 21 2HG GLU 21 3.547 7.611 -7.661 487 2HG GLU 21 1HG GLU 21 3.336 8.647 -9.079 488 H GLY 22 H GLY 22 5.167 12.247 -6.235 489 1HA GLY 22 2HA GLY 22 4.704 14.176 -5.064 490 2HA GLY 22 1HA GLY 22 3.237 13.359 -4.506 491 H SER 23 H SER 23 3.196 12.394 -2.535 492 HA SER 23 HA SER 23 5.501 11.923 -0.863 493 1HB SER 23 2HB SER 23 5.206 14.441 -0.655 494 2HB SER 23 1HB SER 23 3.585 14.148 0.008 495 HG SER 23 HG SER 23 4.612 12.932 1.702 496 H ILE 24 H ILE 24 3.539 10.342 -1.868 497 HA ILE 24 HA ILE 24 1.323 9.834 -0.147 498 HB ILE 24 HB ILE 24 2.753 8.282 -2.296 499 1HG1 ILE 24 2HG1 ILE 24 1.436 10.158 -3.064 500 2HG1 ILE 24 1HG1 ILE 24 0.703 8.637 -3.583 501 1HG2 ILE 24 1HG2 ILE 24 0.338 7.245 -0.782 502 2HG2 ILE 24 3HG2 ILE 24 0.971 6.573 -2.304 503 3HG2 ILE 24 2HG2 ILE 24 1.960 6.520 -0.831 504 1HD1 ILE 24 2HD1 ILE 24 -0.993 8.817 -1.790 505 2HD1 ILE 24 1HD1 ILE 24 -0.268 10.352 -1.253 506 3HD1 ILE 24 3HD1 ILE 24 -1.020 10.235 -2.855 507 H ALA 25 H ALA 25 4.628 8.745 -0.115 508 HA ALA 25 HA ALA 25 4.674 6.608 1.624 509 1HB ALA 25 2HB ALA 25 6.684 7.612 0.584 510 2HB ALA 25 1HB ALA 25 6.525 9.042 1.627 511 3HB ALA 25 3HB ALA 25 6.906 7.459 2.344 512 H THR 26 H THR 26 4.349 10.024 2.450 513 HA THR 26 HA THR 26 4.422 9.897 5.262 514 HB THR 26 HB THR 26 2.815 11.773 3.469 515 HG1 THR 26 HG1 THR 26 4.711 13.079 3.690 516 1HG2 THR 26 1HG2 THR 26 3.794 12.181 6.333 517 2HG2 THR 26 3HG2 THR 26 2.997 13.406 5.318 518 3HG2 THR 26 2HG2 THR 26 2.099 11.963 5.837 519 H MET 27 H MET 27 1.641 9.725 3.061 520 HA MET 27 HA MET 27 -0.418 9.466 4.983 521 1HB MET 27 2HB MET 27 -0.297 8.444 2.115 522 2HB MET 27 1HB MET 27 -1.749 8.431 3.122 523 1HG MET 27 2HG MET 27 -1.837 10.341 1.643 524 2HG MET 27 1HG MET 27 -1.640 10.907 3.307 525 1HE MET 27 1HE MET 27 -1.007 13.320 2.393 526 2HE MET 27 3HE MET 27 0.276 13.618 1.196 527 3HE MET 27 2HE MET 27 -1.195 12.736 0.722 528 H ILE 28 H ILE 28 1.438 6.990 3.263 529 HA ILE 28 HA ILE 28 0.198 4.655 4.185 530 HB ILE 28 HB ILE 28 3.103 5.259 3.540 531 1HG1 ILE 28 2HG1 ILE 28 1.641 5.556 1.633 532 2HG1 ILE 28 1HG1 ILE 28 2.695 4.157 1.400 533 1HG2 ILE 28 1HG2 ILE 28 1.893 2.518 4.006 534 2HG2 ILE 28 3HG2 ILE 28 3.497 2.829 3.296 535 3HG2 ILE 28 2HG2 ILE 28 3.160 3.308 4.969 536 1HD1 ILE 28 2HD1 ILE 28 0.812 2.640 1.998 537 2HD1 ILE 28 1HD1 ILE 28 -0.242 4.053 2.234 538 3HD1 ILE 28 3HD1 ILE 28 0.403 3.681 0.619 539 H LYS 29 H LYS 29 3.010 6.309 5.569 540 HA LYS 29 HA LYS 29 3.348 4.650 7.835 541 1HB LYS 29 2HB LYS 29 5.075 6.171 6.914 542 2HB LYS 29 1HB LYS 29 4.131 7.571 7.445 543 1HG LYS 29 2HG LYS 29 4.401 6.897 9.801 544 2HG LYS 29 1HG LYS 29 5.272 5.437 9.308 545 1HD LYS 29 2HD LYS 29 6.206 8.301 8.822 546 2HD LYS 29 1HD LYS 29 6.786 7.242 10.117 547 1HE LYS 29 2HE LYS 29 7.677 5.652 8.411 548 2HE LYS 29 1HE LYS 29 7.121 6.742 7.119 549 1HZ LYS 29 2HZ LYS 29 8.518 8.466 8.022 550 2HZ LYS 29 1HZ LYS 29 9.053 7.427 9.255 551 3HZ LYS 29 3HZ LYS 29 9.434 7.089 7.635 552 H LYS 30 H LYS 30 1.439 7.552 7.350 553 HA LYS 30 HA LYS 30 0.851 8.273 10.001 554 1HB LYS 30 2HB LYS 30 0.367 9.627 7.936 555 2HB LYS 30 1HB LYS 30 -0.956 8.522 7.554 556 1HG LYS 30 2HG LYS 30 -1.837 10.544 8.594 557 2HG LYS 30 1HG LYS 30 -2.113 9.152 9.649 558 1HD LYS 30 2HD LYS 30 -1.405 11.107 10.955 559 2HD LYS 30 1HD LYS 30 -0.195 9.821 11.064 560 1HE LYS 30 2HE LYS 30 1.210 10.999 9.374 561 2HE LYS 30 1HE LYS 30 -0.014 12.286 9.262 562 1HZ LYS 30 1HZ LYS 30 1.465 11.497 11.705 563 2HZ LYS 30 3HZ LYS 30 1.768 12.873 10.756 564 3HZ LYS 30 2HZ LYS 30 0.301 12.729 11.599 565 H LYS 31 H LYS 31 -1.059 6.268 7.769 566 HA LYS 31 HA LYS 31 -3.045 5.401 9.619 567 1HB LYS 31 2HB LYS 31 -1.976 4.007 7.119 568 2HB LYS 31 1HB LYS 31 -3.485 3.610 7.949 569 1HG LYS 31 2HG LYS 31 -2.856 6.254 6.565 570 2HG LYS 31 1HG LYS 31 -3.865 4.955 5.915 571 1HD LYS 31 2HD LYS 31 -5.450 5.257 7.826 572 2HD LYS 31 1HD LYS 31 -4.453 6.596 8.418 573 1HE LYS 31 2HE LYS 31 -6.379 7.475 7.174 574 2HE LYS 31 1HE LYS 31 -4.877 7.840 6.295 575 1HZ LYS 31 2HZ LYS 31 -5.272 5.917 4.910 576 2HZ LYS 31 1HZ LYS 31 -6.710 5.578 5.746 577 3HZ LYS 31 3HZ LYS 31 -6.577 7.001 4.828 578 H CYS 32 H CYS 32 -0.143 3.830 8.395 579 HA CYS 32 HA CYS 32 -0.355 1.450 9.988 580 1HB CYS 32 2HB CYS 32 1.765 2.621 8.158 581 2HB CYS 32 1HB CYS 32 2.012 1.090 9.011 582 H ASP 33 H ASP 33 1.953 0.764 10.883 583 HA ASP 33 HA ASP 33 3.101 2.770 12.719 584 1HB ASP 33 2HB ASP 33 2.812 1.337 14.675 585 2HB ASP 33 1HB ASP 33 1.232 1.677 13.962 586 H LYS 34 H LYS 34 4.829 1.566 14.094 587 HA LYS 34 HA LYS 34 6.247 -0.617 12.863 588 1HB LYS 34 2HB LYS 34 8.292 0.701 12.242 589 2HB LYS 34 1HB LYS 34 6.894 0.982 11.215 590 1HG LYS 34 2HG LYS 34 7.966 3.092 11.576 591 2HG LYS 34 1HG LYS 34 6.444 3.111 12.472 592 1HD LYS 34 2HD LYS 34 7.642 2.724 14.586 593 2HD LYS 34 1HD LYS 34 9.178 2.570 13.716 594 1HE LYS 34 2HE LYS 34 9.000 4.792 14.744 595 2HE LYS 34 1HE LYS 34 8.941 4.958 12.975 596 1HZ LYS 34 2HZ LYS 34 6.544 5.054 13.109 597 2HZ LYS 34 1HZ LYS 34 6.607 4.905 14.799 598 3HZ LYS 34 3HZ LYS 34 7.253 6.283 14.045 No H/Q in entry = 598 Start of MODEL 2 Raw file had 604 H/Q atoms Start of MODEL 2 1 1H GLY 1 1H GLY 1 4.373 -14.091 6.597 2 2H GLY 1 3H GLY 1 5.474 -13.165 7.501 3 3H GLY 1 2H GLY 1 3.954 -12.524 7.095 4 1HA GLY 1 2HA GLY 1 5.675 -11.583 5.717 5 2HA GLY 1 1HA GLY 1 6.114 -13.221 5.195 6 H VAL 2 H VAL 2 4.050 -14.515 4.533 7 HA VAL 2 HA VAL 2 3.011 -13.336 2.142 8 HB VAL 2 HB VAL 2 3.487 -15.749 2.526 9 1HG1 VAL 2 2HG1 VAL 2 2.644 -16.059 4.783 10 2HG1 VAL 2 1HG1 VAL 2 0.978 -15.756 4.241 11 3HG1 VAL 2 3HG1 VAL 2 1.848 -17.200 3.675 12 1HG2 VAL 2 1HG2 VAL 2 2.116 -15.137 0.611 13 2HG2 VAL 2 3HG2 VAL 2 1.583 -16.690 1.294 14 3HG2 VAL 2 2HG2 VAL 2 0.639 -15.222 1.600 15 H ILE 3 H ILE 3 0.717 -13.258 1.605 16 HA ILE 3 HA ILE 3 -1.099 -12.479 3.820 17 HB ILE 3 HB ILE 3 -0.502 -10.893 1.296 18 1HG1 ILE 3 2HG1 ILE 3 -0.064 -10.221 4.228 19 2HG1 ILE 3 1HG1 ILE 3 1.181 -10.568 3.026 20 1HG2 ILE 3 2HG2 ILE 3 -2.916 -10.812 1.723 21 2HG2 ILE 3 1HG2 ILE 3 -2.617 -10.330 3.409 22 3HG2 ILE 3 3HG2 ILE 3 -2.181 -9.239 2.074 23 1HD1 ILE 3 2HD1 ILE 3 0.578 -8.519 1.773 24 2HD1 ILE 3 1HD1 ILE 3 -0.677 -8.147 2.983 25 3HD1 ILE 3 3HD1 ILE 3 1.037 -8.157 3.452 26 HA PRO 4 HA PRO 4 -3.702 -15.136 1.328 27 1HB PRO 4 2HB PRO 4 -5.990 -15.011 2.774 28 2HB PRO 4 1HB PRO 4 -4.503 -15.724 3.485 29 1HG PRO 4 1HG PRO 4 -5.553 -12.871 3.760 30 2HG PRO 4 2HG PRO 4 -5.104 -14.019 5.067 31 1HD PRO 4 1HD PRO 4 -3.324 -12.160 4.145 32 2HD PRO 4 2HD PRO 4 -2.787 -13.804 4.631 33 H LYS 5 H LYS 5 -5.762 -15.135 0.216 34 HA LYS 5 HA LYS 5 -6.150 -12.984 -1.548 35 1HB LYS 5 2HB LYS 5 -6.806 -15.403 -1.896 36 2HB LYS 5 1HB LYS 5 -8.178 -15.140 -0.808 37 1HG LYS 5 2HG LYS 5 -9.044 -13.381 -2.362 38 2HG LYS 5 1HG LYS 5 -7.679 -13.691 -3.446 39 1HD LYS 5 2HD LYS 5 -9.612 -14.849 -4.325 40 2HD LYS 5 1HD LYS 5 -8.470 -16.052 -3.716 41 1HE LYS 5 2HE LYS 5 -10.777 -16.658 -3.103 42 2HE LYS 5 1HE LYS 5 -9.833 -16.296 -1.642 43 1HZ LYS 5 1HZ LYS 5 -11.659 -14.426 -3.041 44 2HZ LYS 5 3HZ LYS 5 -11.992 -15.247 -1.590 45 3HZ LYS 5 2HZ LYS 5 -10.758 -14.080 -1.645 46 H LYS 6 H LYS 6 -7.951 -13.929 1.333 47 HA LYS 6 HA LYS 6 -10.134 -12.202 1.312 48 1HB LYS 6 2HB LYS 6 -9.490 -14.090 2.952 49 2HB LYS 6 1HB LYS 6 -8.539 -12.883 3.812 50 1HG LYS 6 2HG LYS 6 -11.547 -12.779 3.323 51 2HG LYS 6 1HG LYS 6 -10.769 -13.260 4.831 52 1HD LYS 6 2HD LYS 6 -10.724 -10.475 3.592 53 2HD LYS 6 1HD LYS 6 -11.666 -10.994 4.986 54 1HE LYS 6 2HE LYS 6 -9.623 -11.383 6.297 55 2HE LYS 6 1HE LYS 6 -8.616 -10.950 4.897 56 1HZ LYS 6 1HZ LYS 6 -10.582 -9.175 6.225 57 2HZ LYS 6 3HZ LYS 6 -8.893 -9.103 6.403 58 3HZ LYS 6 2HZ LYS 6 -9.602 -8.775 4.896 59 H ILE 7 H ILE 7 -6.965 -11.622 2.850 60 HA ILE 7 HA ILE 7 -7.448 -8.989 3.713 61 HB ILE 7 HB ILE 7 -4.877 -10.415 2.997 62 1HG1 ILE 7 2HG1 ILE 7 -6.165 -11.321 4.919 63 2HG1 ILE 7 1HG1 ILE 7 -4.553 -10.741 5.354 64 1HG2 ILE 7 1HG2 ILE 7 -5.125 -7.688 4.337 65 2HG2 ILE 7 3HG2 ILE 7 -3.634 -8.650 4.234 66 3HG2 ILE 7 2HG2 ILE 7 -4.398 -8.037 2.754 67 1HD1 ILE 7 1HD1 ILE 7 -7.171 -9.235 5.821 68 2HD1 ILE 7 3HD1 ILE 7 -6.233 -10.106 7.056 69 3HD1 ILE 7 2HD1 ILE 7 -5.551 -8.661 6.277 70 H TRP 8 H TRP 8 -5.893 -10.079 0.685 71 HA TRP 8 HA TRP 8 -5.250 -7.590 -0.402 72 1HB TRP 8 2HB TRP 8 -6.090 -10.171 -1.785 73 2HB TRP 8 1HB TRP 8 -5.460 -8.756 -2.653 74 HD1 TRP 8 1HD TRP 8 -4.121 -11.950 -1.410 75 HE1 TRP 8 1HE TRP 8 -1.655 -11.869 -0.897 76 HE3 TRP 8 3HE TRP 8 -3.540 -6.864 -1.331 77 HZ2 TRP 8 2HZ TRP 8 0.319 -9.874 -0.532 78 HZ3 TRP 8 3HZ TRP 8 -1.295 -5.920 -0.904 79 HH2 TRP 8 2HH TRP 8 0.630 -7.426 -0.511 80 H GLU 9 H GLU 9 -8.303 -9.334 -0.618 81 HA GLU 9 HA GLU 9 -9.689 -7.532 -2.344 82 1HB GLU 9 2HB GLU 9 -10.706 -9.518 -0.265 83 2HB GLU 9 1HB GLU 9 -11.729 -8.698 -1.457 84 1HG GLU 9 2HG GLU 9 -10.601 -9.764 -3.303 85 2HG GLU 9 1HG GLU 9 -9.325 -10.392 -2.250 86 H THR 10 H THR 10 -9.536 -7.815 1.176 87 HA THR 10 HA THR 10 -11.430 -5.824 1.869 88 HB THR 10 HB THR 10 -9.005 -6.893 3.376 89 HG1 THR 10 HG1 THR 10 -10.648 -8.418 2.802 90 1HG2 THR 10 1HG2 THR 10 -11.405 -5.366 4.486 91 2HG2 THR 10 3HG2 THR 10 -10.127 -6.144 5.449 92 3HG2 THR 10 2HG2 THR 10 -9.734 -4.757 4.408 93 H VAL 11 H VAL 11 -7.932 -5.656 1.430 94 HA VAL 11 HA VAL 11 -7.667 -2.933 2.301 95 HB VAL 11 HB VAL 11 -5.363 -3.078 1.597 96 1HG1 VAL 11 1HG1 VAL 11 -6.294 -5.558 3.082 97 2HG1 VAL 11 3HG1 VAL 11 -4.624 -4.959 3.037 98 3HG1 VAL 11 2HG1 VAL 11 -5.904 -3.975 3.779 99 1HG2 VAL 11 1HG2 VAL 11 -5.525 -4.310 -0.495 100 2HG2 VAL 11 3HG2 VAL 11 -4.380 -5.110 0.602 101 3HG2 VAL 11 2HG2 VAL 11 -6.011 -5.776 0.382 102 H CYS 12 H CYS 12 -8.174 -4.434 -0.787 103 HA CYS 12 HA CYS 12 -7.306 -3.036 -2.806 104 1HB CYS 12 2HB CYS 12 -10.098 -3.964 -2.262 105 2HB CYS 12 1HB CYS 12 -9.828 -2.979 -3.693 106 HA PRO 13 HA PRO 13 -10.200 0.800 -2.857 107 1HB PRO 13 2HB PRO 13 -11.640 1.451 -0.595 108 2HB PRO 13 1HB PRO 13 -12.264 0.368 -1.881 109 1HG PRO 13 1HG PRO 13 -10.881 -0.393 0.731 110 2HG PRO 13 2HG PRO 13 -12.427 -1.011 0.058 111 1HD PRO 13 1HD PRO 13 -10.154 -2.407 -0.311 112 2HD PRO 13 2HD PRO 13 -11.327 -2.240 -1.658 113 H THR 14 H THR 14 -9.092 0.239 0.465 114 HA THR 14 HA THR 14 -8.289 2.873 1.122 115 HB THR 14 HB THR 14 -7.226 0.210 2.151 116 HG1 THR 14 HG1 THR 14 -8.868 0.511 3.747 117 1HG2 THR 14 1HG2 THR 14 -7.248 2.956 3.489 118 2HG2 THR 14 3HG2 THR 14 -6.740 1.435 4.257 119 3HG2 THR 14 2HG2 THR 14 -5.807 2.096 2.898 120 H VAL 15 H VAL 15 -6.450 0.140 -0.173 121 HA VAL 15 HA VAL 15 -3.928 1.523 -0.227 122 HB VAL 15 HB VAL 15 -3.033 -0.431 -1.306 123 1HG1 VAL 15 2HG1 VAL 15 -3.279 -0.501 1.111 124 2HG1 VAL 15 1HG1 VAL 15 -4.930 -1.140 0.958 125 3HG1 VAL 15 3HG1 VAL 15 -3.544 -2.124 0.428 126 1HG2 VAL 15 2HG2 VAL 15 -5.871 -1.488 -1.541 127 2HG2 VAL 15 1HG2 VAL 15 -4.800 -1.023 -2.881 128 3HG2 VAL 15 3HG2 VAL 15 -4.392 -2.417 -1.860 129 H GLU 16 H GLU 16 -6.525 1.164 -2.469 130 HA GLU 16 HA GLU 16 -5.406 1.344 -4.971 131 1HB GLU 16 2HB GLU 16 -7.795 1.064 -4.575 132 2HB GLU 16 1HB GLU 16 -7.935 2.710 -3.971 133 1HG GLU 16 2HG GLU 16 -7.109 2.003 -6.819 134 2HG GLU 16 1HG GLU 16 -8.778 2.334 -6.329 135 HA PRO 17 HA PRO 17 -5.363 6.192 -4.966 136 1HB PRO 17 2HB PRO 17 -5.109 7.458 -2.518 137 2HB PRO 17 1HB PRO 17 -6.683 7.136 -3.317 138 1HG PRO 17 1HG PRO 17 -5.250 5.461 -1.206 139 2HG PRO 17 2HG PRO 17 -6.951 6.039 -1.214 140 1HD PRO 17 1HD PRO 17 -6.411 3.553 -2.039 141 2HD PRO 17 2HD PRO 17 -7.567 4.551 -2.979 142 H TRP 18 H TRP 18 -3.600 4.717 -2.240 143 HA TRP 18 HA TRP 18 -1.213 6.244 -2.490 144 1HB TRP 18 2HB TRP 18 -1.516 3.410 -1.407 145 2HB TRP 18 1HB TRP 18 -0.113 4.465 -1.168 146 HD1 TRP 18 1HD TRP 18 -1.651 7.257 -0.345 147 HE1 TRP 18 1HE TRP 18 -2.743 7.445 1.913 148 HE3 TRP 18 3HE TRP 18 -2.267 2.272 0.586 149 HZ2 TRP 18 2HZ TRP 18 -3.787 5.675 3.856 150 HZ3 TRP 18 3HZ TRP 18 -3.361 1.568 2.691 151 HH2 TRP 18 2HH TRP 18 -4.109 3.265 4.330 152 H ALA 19 H ALA 19 -1.845 2.907 -3.520 153 HA ALA 19 HA ALA 19 0.521 2.356 -4.884 154 1HB ALA 19 2HB ALA 19 -1.154 0.645 -4.301 155 2HB ALA 19 1HB ALA 19 -2.295 1.336 -5.477 156 3HB ALA 19 3HB ALA 19 -0.783 0.583 -6.039 157 H LYS 20 H LYS 20 -2.479 3.699 -6.165 158 HA LYS 20 HA LYS 20 -1.857 3.999 -8.884 159 1HB LYS 20 2HB LYS 20 -4.088 4.398 -7.968 160 2HB LYS 20 1HB LYS 20 -3.500 5.763 -7.010 161 1HG LYS 20 2HG LYS 20 -2.991 7.006 -9.111 162 2HG LYS 20 1HG LYS 20 -3.608 5.637 -10.057 163 1HD LYS 20 2HD LYS 20 -5.845 5.934 -9.083 164 2HD LYS 20 1HD LYS 20 -5.248 7.238 -8.039 165 1HE LYS 20 2HE LYS 20 -4.732 8.604 -10.062 166 2HE LYS 20 1HE LYS 20 -5.353 7.295 -11.095 167 1HZ LYS 20 2HZ LYS 20 -7.481 7.498 -10.000 168 2HZ LYS 20 1HZ LYS 20 -6.885 8.748 -9.015 169 3HZ LYS 20 3HZ LYS 20 -7.016 8.979 -10.693 170 H LYS 21 H LYS 21 -1.466 6.353 -6.261 171 HA LYS 21 HA LYS 21 0.366 8.047 -7.808 172 1HB LYS 21 2HB LYS 21 -0.654 8.213 -4.939 173 2HB LYS 21 1HB LYS 21 0.330 9.447 -5.744 174 1HG LYS 21 2HG LYS 21 -1.466 9.837 -7.388 175 2HG LYS 21 1HG LYS 21 -2.440 8.545 -6.664 176 1HD LYS 21 2HD LYS 21 -3.261 10.714 -5.912 177 2HD LYS 21 1HD LYS 21 -2.576 9.822 -4.544 178 1HE LYS 21 2HE LYS 21 -0.481 11.179 -4.724 179 2HE LYS 21 1HE LYS 21 -1.196 12.079 -6.083 180 1HZ LYS 21 2HZ LYS 21 -2.973 12.775 -4.632 181 2HZ LYS 21 1HZ LYS 21 -2.293 11.915 -3.336 182 3HZ LYS 21 3HZ LYS 21 -1.465 13.241 -4.002 183 H CYS 22 H CYS 22 1.478 5.624 -7.690 184 HA CYS 22 HA CYS 22 3.921 6.074 -6.167 185 1HB CYS 22 2HB CYS 22 2.332 4.859 -4.582 186 2HB CYS 22 1HB CYS 22 2.357 3.487 -5.705 187 H SER 23 H SER 23 5.458 4.220 -6.532 188 HA SER 23 HA SER 23 5.224 2.906 -9.162 189 1HB SER 23 2HB SER 23 7.381 4.977 -8.489 190 2HB SER 23 1HB SER 23 7.342 3.971 -9.954 191 HG SER 23 HG SER 23 5.322 5.847 -9.184 192 H GLY 24 H GLY 24 7.572 1.984 -9.640 193 1HA GLY 24 2HA GLY 24 9.393 0.660 -8.977 194 2HA GLY 24 1HA GLY 24 8.943 0.908 -7.283 195 H ASP 25 H ASP 25 9.677 -1.435 -7.644 196 HA ASP 25 HA ASP 25 8.113 -3.388 -8.939 197 1HB ASP 25 2HB ASP 25 9.939 -3.680 -6.507 198 2HB ASP 25 1HB ASP 25 9.374 -5.009 -7.538 199 H ILE 26 H ILE 26 8.103 -2.372 -5.537 200 HA ILE 26 HA ILE 26 6.232 -4.307 -4.616 201 HB ILE 26 HB ILE 26 6.811 -1.565 -3.456 202 1HG1 ILE 26 2HG1 ILE 26 8.911 -2.768 -3.725 203 2HG1 ILE 26 1HG1 ILE 26 8.484 -2.630 -2.022 204 1HG2 ILE 26 1HG2 ILE 26 5.653 -4.074 -2.166 205 2HG2 ILE 26 3HG2 ILE 26 6.106 -2.597 -1.296 206 3HG2 ILE 26 2HG2 ILE 26 4.794 -2.552 -2.489 207 1HD1 ILE 26 1HD1 ILE 26 8.115 -5.126 -3.750 208 2HD1 ILE 26 3HD1 ILE 26 9.384 -4.873 -2.531 209 3HD1 ILE 26 2HD1 ILE 26 7.683 -4.991 -2.029 210 H ALA 27 H ALA 27 5.787 -0.933 -5.655 211 HA ALA 27 HA ALA 27 3.031 -0.646 -5.236 212 1HB ALA 27 1HB ALA 27 4.706 0.443 -7.545 213 2HB ALA 27 3HB ALA 27 3.102 1.039 -7.063 214 3HB ALA 27 2HB ALA 27 4.482 1.215 -5.958 215 H THR 28 H THR 28 4.739 -1.963 -8.036 216 HA THR 28 HA THR 28 2.523 -2.612 -9.671 217 HB THR 28 HB THR 28 5.244 -3.986 -9.487 218 HG1 THR 28 HG1 THR 28 5.746 -2.496 -11.179 219 1HG2 THR 28 1HG2 THR 28 3.253 -3.910 -11.798 220 2HG2 THR 28 3HG2 THR 28 4.887 -4.612 -11.849 221 3HG2 THR 28 2HG2 THR 28 3.641 -5.339 -10.811 222 H TYR 29 H TYR 29 4.200 -4.491 -7.174 223 HA TYR 29 HA TYR 29 2.920 -6.984 -7.536 224 1HB TYR 29 2HB TYR 29 4.889 -6.854 -6.153 225 2HB TYR 29 1HB TYR 29 4.131 -5.691 -5.057 226 HD1 TYR 29 1HD TYR 29 3.502 -9.152 -6.421 227 HD2 TYR 29 2HD TYR 29 3.296 -6.501 -3.048 228 HE1 TYR 29 1HE TYR 29 2.581 -10.980 -5.036 229 HE2 TYR 29 2HE TYR 29 2.371 -8.330 -1.668 230 HH TYR 29 HH TYR 29 1.693 -11.549 -3.055 231 H ILE 30 H ILE 30 2.185 -4.459 -5.144 232 HA ILE 30 HA ILE 30 -0.118 -5.538 -3.989 233 HB ILE 30 HB ILE 30 0.653 -2.638 -4.496 234 1HG1 ILE 30 2HG1 ILE 30 1.005 -4.299 -1.975 235 2HG1 ILE 30 1HG1 ILE 30 2.277 -4.069 -3.179 236 1HG2 ILE 30 1HG2 ILE 30 -1.423 -3.724 -2.543 237 2HG2 ILE 30 3HG2 ILE 30 -0.859 -2.039 -2.619 238 3HG2 ILE 30 2HG2 ILE 30 -1.749 -2.735 -3.985 239 1HD1 ILE 30 2HD1 ILE 30 2.202 -1.621 -2.800 240 2HD1 ILE 30 1HD1 ILE 30 0.941 -1.847 -1.562 241 3HD1 ILE 30 3HD1 ILE 30 2.574 -2.501 -1.303 242 H LYS 31 H LYS 31 0.199 -3.432 -6.801 243 HA LYS 31 HA LYS 31 -2.493 -2.993 -7.468 244 1HB LYS 31 2HB LYS 31 -0.323 -1.987 -8.477 245 2HB LYS 31 1HB LYS 31 -0.259 -3.427 -9.493 246 1HG LYS 31 2HG LYS 31 -1.292 -1.691 -10.785 247 2HG LYS 31 1HG LYS 31 -2.552 -2.859 -10.366 248 1HD LYS 31 2HD LYS 31 -3.414 -0.585 -10.120 249 2HD LYS 31 1HD LYS 31 -3.331 -1.363 -8.533 250 1HE LYS 31 2HE LYS 31 -1.211 -0.143 -8.045 251 2HE LYS 31 1HE LYS 31 -1.299 0.637 -9.640 252 1HZ LYS 31 2HZ LYS 31 -3.403 1.602 -9.002 253 2HZ LYS 31 1HZ LYS 31 -3.313 0.856 -7.478 254 3HZ LYS 31 3HZ LYS 31 -2.179 2.043 -7.911 255 H ARG 32 H ARG 32 -0.319 -5.632 -8.329 256 HA ARG 32 HA ARG 32 -2.076 -7.091 -10.045 257 1HB ARG 32 2HB ARG 32 0.390 -7.362 -10.029 258 2HB ARG 32 1HB ARG 32 0.308 -8.070 -8.410 259 1HG ARG 32 2HG ARG 32 -1.065 -9.932 -9.286 260 2HG ARG 32 1HG ARG 32 -0.960 -9.243 -10.919 261 1HD ARG 32 2HD ARG 32 1.526 -9.522 -10.845 262 2HD ARG 32 1HD ARG 32 1.377 -10.250 -9.227 263 HE ARG 32 HE ARG 32 -0.312 -11.614 -11.097 264 1HH1 ARG 32 1HH2 ARG 32 3.515 -12.788 -10.779 265 2HH1 ARG 32 2HH2 ARG 32 3.064 -11.215 -10.208 266 1HH2 ARG 32 2HH1 ARG 32 0.299 -13.673 -11.817 267 2HH2 ARG 32 1HH1 ARG 32 1.952 -14.178 -11.689 268 H GLU 33 H GLU 33 -1.421 -7.291 -6.556 269 HA GLU 33 HA GLU 33 -2.765 -9.738 -6.044 270 1HB GLU 33 2HB GLU 33 -2.300 -7.372 -4.178 271 2HB GLU 33 1HB GLU 33 -2.822 -8.988 -3.681 272 1HG GLU 33 2HG GLU 33 -0.156 -8.298 -4.999 273 2HG GLU 33 1HG GLU 33 -0.405 -8.697 -3.297 274 H CYS 34 H CYS 34 -3.888 -6.419 -5.411 275 HA CYS 34 HA CYS 34 -6.596 -7.090 -4.852 276 1HB CYS 34 2HB CYS 34 -5.728 -4.945 -4.139 277 2HB CYS 34 1HB CYS 34 -5.322 -4.490 -5.806 278 H GLY 35 H GLY 35 -5.100 -5.772 -7.788 279 1HA GLY 35 2HA GLY 35 -7.437 -5.551 -9.367 280 2HA GLY 35 1HA GLY 35 -5.783 -5.607 -9.993 281 H LYS 36 H LYS 36 -4.786 -7.837 -9.962 282 HA LYS 36 HA LYS 36 -6.563 -9.785 -11.233 283 1HB LYS 36 2HB LYS 36 -4.191 -9.269 -12.003 284 2HB LYS 36 1HB LYS 36 -3.606 -10.081 -10.550 285 1HG LYS 36 2HG LYS 36 -5.052 -12.112 -11.371 286 2HG LYS 36 1HG LYS 36 -5.122 -11.252 -12.912 287 1HD LYS 36 2HD LYS 36 -3.314 -12.650 -13.278 288 2HD LYS 36 1HD LYS 36 -2.491 -11.193 -12.701 289 1HE LYS 36 2HE LYS 36 -3.134 -13.673 -11.034 290 2HE LYS 36 1HE LYS 36 -1.535 -13.203 -11.647 291 1HZ LYS 36 1HZ LYS 36 -3.187 -11.650 -9.745 292 2HZ LYS 36 3HZ LYS 36 -1.825 -12.582 -9.353 293 3HZ LYS 36 2HZ LYS 36 -1.658 -11.206 -10.332 294 H LEU 37 H LEU 37 -7.769 -9.758 -9.086 295 HA LEU 37 HA LEU 37 -6.728 -11.110 -6.796 296 1HB LEU 37 2HB LEU 37 -8.652 -9.520 -6.802 297 2HB LEU 37 1HB LEU 37 -9.616 -10.699 -7.682 298 HG LEU 37 HG LEU 37 -10.075 -10.497 -5.223 299 1HD1 LEU 37 2HD1 LEU 37 -10.830 -12.495 -6.408 300 2HD1 LEU 37 1HD1 LEU 37 -9.272 -13.297 -6.110 301 3HD1 LEU 37 3HD1 LEU 37 -10.327 -12.886 -4.749 302 1HD2 LEU 37 1HD2 LEU 37 -7.819 -10.195 -4.373 303 2HD2 LEU 37 3HD2 LEU 37 -8.555 -11.629 -3.622 304 3HD2 LEU 37 2HD2 LEU 37 -7.356 -11.825 -4.913 305 1H TRP 1 1H TRP 1 -5.992 -3.694 9.087 306 2H TRP 1 3H TRP 1 -5.483 -2.617 7.876 307 3H TRP 1 2H TRP 1 -4.857 -2.484 9.450 308 HA TRP 1 HA TRP 1 -6.483 -0.768 9.074 309 1HB TRP 1 2HB TRP 1 -8.374 -3.129 8.603 310 2HB TRP 1 1HB TRP 1 -8.829 -1.418 8.637 311 HD1 TRP 1 1HD TRP 1 -9.606 -2.943 6.042 312 HE1 TRP 1 1HE TRP 1 -8.581 -2.521 3.788 313 HE3 TRP 1 3HE TRP 1 -5.240 -0.674 7.576 314 HZ2 TRP 1 2HZ TRP 1 -6.189 -1.418 2.776 315 HZ3 TRP 1 3HZ TRP 1 -3.630 0.046 5.878 316 HH2 TRP 1 2HH TRP 1 -4.095 -0.324 3.475 317 H SER 2 H SER 2 -7.819 -3.800 10.354 318 HA SER 2 HA SER 2 -8.365 -2.821 13.000 319 1HB SER 2 2HB SER 2 -9.479 -4.787 11.817 320 2HB SER 2 1HB SER 2 -7.976 -5.703 12.057 321 HG SER 2 HG SER 2 -9.563 -4.548 14.136 322 H THR 3 H THR 3 -7.333 -4.432 14.842 323 HA THR 3 HA THR 3 -4.667 -3.680 15.295 324 HB THR 3 HB THR 3 -6.175 -6.108 16.368 325 HG1 THR 3 HG1 THR 3 -5.881 -3.446 17.361 326 1HG2 THR 3 1HG2 THR 3 -3.746 -4.665 17.529 327 2HG2 THR 3 3HG2 THR 3 -4.658 -5.971 18.320 328 3HG2 THR 3 2HG2 THR 3 -3.741 -6.302 16.834 329 H ILE 4 H ILE 4 -5.863 -6.884 14.324 330 HA ILE 4 HA ILE 4 -3.263 -7.967 13.731 331 HB ILE 4 HB ILE 4 -6.052 -8.937 13.000 332 1HG1 ILE 4 2HG1 ILE 4 -4.232 -9.738 15.305 333 2HG1 ILE 4 1HG1 ILE 4 -5.668 -8.714 15.441 334 1HG2 ILE 4 2HG2 ILE 4 -4.384 -9.970 11.519 335 2HG2 ILE 4 1HG2 ILE 4 -3.404 -10.445 12.926 336 3HG2 ILE 4 3HG2 ILE 4 -5.009 -11.167 12.666 337 1HD1 ILE 4 2HD1 ILE 4 -7.097 -10.608 14.691 338 2HD1 ILE 4 1HD1 ILE 4 -5.655 -11.646 14.583 339 3HD1 ILE 4 3HD1 ILE 4 -6.175 -11.009 16.158 340 H VAL 5 H VAL 5 -5.972 -6.891 11.713 341 HA VAL 5 HA VAL 5 -4.993 -7.560 9.178 342 HB VAL 5 HB VAL 5 -6.744 -5.205 9.953 343 1HG1 VAL 5 2HG1 VAL 5 -5.914 -4.929 7.650 344 2HG1 VAL 5 1HG1 VAL 5 -6.448 -6.575 7.250 345 3HG1 VAL 5 3HG1 VAL 5 -7.646 -5.323 7.647 346 1HG2 VAL 5 1HG2 VAL 5 -7.687 -7.323 10.766 347 2HG2 VAL 5 3HG2 VAL 5 -8.654 -6.689 9.418 348 3HG2 VAL 5 2HG2 VAL 5 -7.524 -8.036 9.147 349 H LYS 6 H LYS 6 -4.545 -4.562 10.994 350 HA LYS 6 HA LYS 6 -3.159 -3.010 9.112 351 1HB LYS 6 2HB LYS 6 -3.997 -2.154 11.229 352 2HB LYS 6 1HB LYS 6 -2.826 -3.128 12.144 353 1HG LYS 6 2HG LYS 6 -0.993 -1.817 10.960 354 2HG LYS 6 1HG LYS 6 -2.258 -0.785 10.281 355 1HD LYS 6 2HD LYS 6 -1.658 -1.144 13.246 356 2HD LYS 6 1HD LYS 6 -1.158 0.226 12.253 357 1HE LYS 6 2HE LYS 6 -3.053 0.978 13.489 358 2HE LYS 6 1HE LYS 6 -3.642 0.696 11.839 359 1HZ LYS 6 1HZ LYS 6 -3.893 -1.190 14.110 360 2HZ LYS 6 3HZ LYS 6 -5.128 -0.199 13.498 361 3HZ LYS 6 2HZ LYS 6 -4.484 -1.438 12.539 362 H LEU 7 H LEU 7 -1.807 -5.188 11.585 363 HA LEU 7 HA LEU 7 0.917 -4.944 11.017 364 1HB LEU 7 2HB LEU 7 -0.609 -7.446 11.867 365 2HB LEU 7 1HB LEU 7 1.143 -7.235 11.973 366 HG LEU 7 HG LEU 7 -0.897 -5.509 13.420 367 1HD1 LEU 7 1HD1 LEU 7 0.819 -7.783 14.502 368 2HD1 LEU 7 3HD1 LEU 7 -0.192 -6.694 15.482 369 3HD1 LEU 7 2HD1 LEU 7 -0.951 -7.791 14.308 370 1HD2 LEU 7 2HD2 LEU 7 2.131 -5.620 13.702 371 2HD2 LEU 7 1HD2 LEU 7 1.181 -4.286 13.007 372 3HD2 LEU 7 3HD2 LEU 7 1.029 -4.676 14.732 373 H THR 8 H THR 8 -1.515 -6.847 9.345 374 HA THR 8 HA THR 8 0.277 -8.402 7.731 375 HB THR 8 HB THR 8 -2.642 -7.692 7.194 376 HG1 THR 8 HG1 THR 8 -2.307 -8.662 9.261 377 1HG2 THR 8 1HG2 THR 8 -0.973 -10.069 6.266 378 2HG2 THR 8 3HG2 THR 8 -2.711 -9.832 5.967 379 3HG2 THR 8 2HG2 THR 8 -1.526 -8.724 5.240 380 H ILE 9 H ILE 9 -1.772 -5.584 6.920 381 HA ILE 9 HA ILE 9 -0.748 -5.507 4.218 382 HB ILE 9 HB ILE 9 -3.074 -5.059 4.622 383 1HG1 ILE 9 2HG1 ILE 9 -3.373 -2.974 3.326 384 2HG1 ILE 9 1HG1 ILE 9 -1.673 -2.570 3.591 385 1HG2 ILE 9 2HG2 ILE 9 -3.013 -4.014 6.840 386 2HG2 ILE 9 1HG2 ILE 9 -2.266 -2.554 6.155 387 3HG2 ILE 9 3HG2 ILE 9 -3.917 -3.015 5.685 388 1HD1 ILE 9 1HD1 ILE 9 -2.693 -5.015 2.074 389 2HD1 ILE 9 3HD1 ILE 9 -2.028 -3.536 1.343 390 3HD1 ILE 9 2HD1 ILE 9 -0.982 -4.591 2.318 391 H CYS 10 H CYS 10 -0.513 -3.303 6.975 392 HA CYS 10 HA CYS 10 0.700 -1.107 5.956 393 1HB CYS 10 2HB CYS 10 1.095 -2.464 8.621 394 2HB CYS 10 1HB CYS 10 1.966 -0.982 8.220 395 HA PRO 11 HA PRO 11 5.253 -2.756 6.452 396 1HB PRO 11 2HB PRO 11 5.586 -5.475 5.962 397 2HB PRO 11 1HB PRO 11 5.464 -4.752 7.599 398 1HG PRO 11 1HG PRO 11 3.263 -5.988 5.893 399 2HG PRO 11 2HG PRO 11 3.667 -6.310 7.612 400 1HD PRO 11 1HD PRO 11 1.674 -4.618 7.046 401 2HD PRO 11 2HD PRO 11 2.855 -4.159 8.316 402 H THR 12 H THR 12 3.138 -4.634 4.303 403 HA THR 12 HA THR 12 4.722 -4.630 1.962 404 HB THR 12 HB THR 12 1.674 -4.494 2.145 405 HG1 THR 12 HG1 THR 12 1.881 -6.806 2.137 406 1HG2 THR 12 2HG2 THR 12 2.523 -4.171 -0.159 407 2HG2 THR 12 1HG2 THR 12 3.480 -5.664 -0.023 408 3HG2 THR 12 3HG2 THR 12 1.700 -5.734 0.013 409 H LEU 13 H LEU 13 2.319 -2.316 3.141 410 HA LEU 13 HA LEU 13 2.404 -0.481 0.965 411 1HB LEU 13 2HB LEU 13 1.679 0.056 3.875 412 2HB LEU 13 1HB LEU 13 1.325 1.106 2.499 413 HG LEU 13 HG LEU 13 0.219 -1.685 2.914 414 1HD1 LEU 13 1HD1 LEU 13 -1.106 1.043 3.165 415 2HD1 LEU 13 3HD1 LEU 13 -1.954 -0.518 3.251 416 3HD1 LEU 13 2HD1 LEU 13 -0.751 -0.089 4.490 417 1HD2 LEU 13 2HD2 LEU 13 -0.400 0.328 0.714 418 2HD2 LEU 13 1HD2 LEU 13 0.466 -1.216 0.518 419 3HD2 LEU 13 3HD2 LEU 13 -1.246 -1.215 0.982 420 H LYS 14 H LYS 14 4.396 -0.793 3.841 421 HA LYS 14 HA LYS 14 5.749 1.730 3.659 422 1HB LYS 14 2HB LYS 14 6.632 -0.917 4.898 423 2HB LYS 14 1HB LYS 14 7.512 0.602 5.059 424 1HG LYS 14 2HG LYS 14 4.692 0.075 6.087 425 2HG LYS 14 1HG LYS 14 6.167 0.123 7.058 426 1HD LYS 14 2HD LYS 14 6.489 2.519 6.378 427 2HD LYS 14 1HD LYS 14 4.946 2.449 5.502 428 1HE LYS 14 2HE LYS 14 4.604 3.510 7.668 429 2HE LYS 14 1HE LYS 14 3.779 1.935 7.664 430 1HZ LYS 14 1HZ LYS 14 6.455 2.502 8.796 431 2HZ LYS 14 3HZ LYS 14 5.023 2.273 9.689 432 3HZ LYS 14 2HZ LYS 14 5.678 0.991 8.794 433 H SER 15 H SER 15 6.518 -1.528 2.523 434 HA SER 15 HA SER 15 8.956 -1.024 1.199 435 1HB SER 15 2HB SER 15 6.766 -3.050 0.529 436 2HB SER 15 1HB SER 15 8.438 -3.099 -0.078 437 HG SER 15 HG SER 15 7.661 -3.172 2.671 438 H MET 16 H MET 16 5.623 -0.719 0.100 439 HA MET 16 HA MET 16 6.111 0.087 -2.595 440 1HB MET 16 2HB MET 16 3.921 -0.711 -1.748 441 2HB MET 16 1HB MET 16 3.784 0.727 -0.732 442 1HG MET 16 2HG MET 16 3.730 2.166 -2.712 443 2HG MET 16 1HG MET 16 3.945 0.767 -3.775 444 1HE MET 16 1HE MET 16 1.549 2.764 -1.395 445 2HE MET 16 3HE MET 16 0.139 1.685 -1.261 446 3HE MET 16 2HE MET 16 1.685 1.222 -0.513 447 H ALA 17 H ALA 17 5.707 1.849 0.413 448 HA ALA 17 HA ALA 17 5.540 4.502 -0.482 449 1HB ALA 17 1HB ALA 17 6.712 3.422 2.118 450 2HB ALA 17 3HB ALA 17 6.249 5.103 1.817 451 3HB ALA 17 2HB ALA 17 5.009 3.829 1.814 452 H LYS 18 H LYS 18 8.318 2.449 -0.062 453 HA LYS 18 HA LYS 18 10.507 4.093 0.110 454 1HB LYS 18 2HB LYS 18 10.163 1.673 -1.714 455 2HB LYS 18 1HB LYS 18 11.718 2.384 -1.272 456 1HG LYS 18 2HG LYS 18 9.722 1.141 0.671 457 2HG LYS 18 1HG LYS 18 11.179 0.353 0.057 458 1HD LYS 18 2HD LYS 18 11.110 2.866 1.790 459 2HD LYS 18 1HD LYS 18 11.496 1.231 2.346 460 1HE LYS 18 2HE LYS 18 13.494 1.190 0.855 461 2HE LYS 18 1HE LYS 18 13.117 2.845 0.321 462 1HZ LYS 18 2HZ LYS 18 13.313 3.586 2.591 463 2HZ LYS 18 1HZ LYS 18 13.675 2.008 3.104 464 3HZ LYS 18 3HZ LYS 18 14.746 2.831 2.077 465 H LYS 19 H LYS 19 8.713 3.347 -2.864 466 HA LYS 19 HA LYS 19 9.979 5.697 -4.190 467 1HB LYS 19 2HB LYS 19 11.054 3.526 -4.888 468 2HB LYS 19 1HB LYS 19 9.483 2.978 -5.484 469 1HG LYS 19 2HG LYS 19 9.464 4.909 -7.103 470 2HG LYS 19 1HG LYS 19 11.063 5.376 -6.508 471 1HD LYS 19 2HD LYS 19 12.006 3.238 -7.285 472 2HD LYS 19 1HD LYS 19 10.400 2.697 -7.805 473 1HE LYS 19 2HE LYS 19 11.708 3.477 -9.741 474 2HE LYS 19 1HE LYS 19 10.316 4.551 -9.470 475 1HZ LYS 19 2HZ LYS 19 11.768 6.063 -8.299 476 2HZ LYS 19 1HZ LYS 19 13.096 5.039 -8.564 477 3HZ LYS 19 3HZ LYS 19 12.328 5.791 -9.880 478 H CYS 20 H CYS 20 7.651 6.095 -3.017 479 HA CYS 20 HA CYS 20 5.588 5.897 -5.126 480 1HB CYS 20 2HB CYS 20 5.408 6.844 -2.252 481 2HB CYS 20 1HB CYS 20 4.076 6.957 -3.415 482 H GLU 21 H GLU 21 4.241 7.719 -5.539 483 HA GLU 21 HA GLU 21 5.818 10.033 -6.387 484 1HB GLU 21 2HB GLU 21 2.852 9.375 -6.744 485 2HB GLU 21 1HB GLU 21 3.748 10.647 -7.585 486 1HG GLU 21 2HG GLU 21 5.118 9.016 -8.763 487 2HG GLU 21 1HG GLU 21 4.444 7.682 -7.808 488 H GLY 22 H GLY 22 5.119 12.178 -6.043 489 1HA GLY 22 2HA GLY 22 4.590 14.033 -4.785 490 2HA GLY 22 1HA GLY 22 3.151 13.135 -4.280 491 H SER 23 H SER 23 3.095 12.167 -2.332 492 HA SER 23 HA SER 23 5.375 11.689 -0.628 493 1HB SER 23 2HB SER 23 5.068 14.202 -0.393 494 2HB SER 23 1HB SER 23 3.435 13.894 0.240 495 HG SER 23 HG SER 23 4.436 12.662 1.937 496 H ILE 24 H ILE 24 3.470 10.087 -1.667 497 HA ILE 24 HA ILE 24 1.195 9.547 -0.056 498 HB ILE 24 HB ILE 24 2.828 7.959 -2.030 499 1HG1 ILE 24 2HG1 ILE 24 1.541 9.702 -3.043 500 2HG1 ILE 24 1HG1 ILE 24 0.823 8.140 -3.452 501 1HG2 ILE 24 1HG2 ILE 24 0.351 6.900 -0.645 502 2HG2 ILE 24 3HG2 ILE 24 1.108 6.191 -2.093 503 3HG2 ILE 24 2HG2 ILE 24 2.001 6.238 -0.559 504 1HD1 ILE 24 2HD1 ILE 24 -0.964 8.485 -1.790 505 2HD1 ILE 24 1HD1 ILE 24 -0.261 10.060 -1.349 506 3HD1 ILE 24 3HD1 ILE 24 -0.920 9.805 -2.978 507 H ALA 25 H ALA 25 4.496 8.384 0.095 508 HA ALA 25 HA ALA 25 4.452 6.323 1.913 509 1HB ALA 25 1HB ALA 25 6.404 8.676 1.821 510 2HB ALA 25 3HB ALA 25 6.719 7.110 2.606 511 3HB ALA 25 2HB ALA 25 6.504 7.194 0.843 512 H THR 26 H THR 26 4.354 9.776 2.659 513 HA THR 26 HA THR 26 4.476 9.669 5.475 514 HB THR 26 HB THR 26 3.069 11.694 3.678 515 HG1 THR 26 HG1 THR 26 5.101 12.782 3.891 516 1HG2 THR 26 1HG2 THR 26 4.092 12.018 6.537 517 2HG2 THR 26 3HG2 THR 26 3.432 13.314 5.512 518 3HG2 THR 26 2HG2 THR 26 2.382 11.984 6.047 519 H MET 27 H MET 27 1.635 9.801 3.342 520 HA MET 27 HA MET 27 -0.364 9.826 5.344 521 1HB MET 27 2HB MET 27 -0.422 8.954 2.434 522 2HB MET 27 1HB MET 27 -1.864 8.947 3.459 523 1HG MET 27 2HG MET 27 -1.787 10.998 2.137 524 2HG MET 27 1HG MET 27 -1.613 11.376 3.856 525 1HE MET 27 2HE MET 27 -0.977 13.487 1.592 526 2HE MET 27 1HE MET 27 -0.763 13.810 3.330 527 3HE MET 27 3HE MET 27 0.552 14.178 2.191 528 H ILE 28 H ILE 28 0.949 7.110 3.488 529 HA ILE 28 HA ILE 28 -0.549 4.977 4.499 530 HB ILE 28 HB ILE 28 2.372 5.152 3.664 531 1HG1 ILE 28 2HG1 ILE 28 -0.035 4.124 2.129 532 2HG1 ILE 28 1HG1 ILE 28 0.671 5.730 1.930 533 1HG2 ILE 28 2HG2 ILE 28 2.133 3.159 5.073 534 2HG2 ILE 28 1HG2 ILE 28 0.737 2.619 4.112 535 3HG2 ILE 28 3HG2 ILE 28 2.361 2.692 3.382 536 1HD1 ILE 28 2HD1 ILE 28 2.818 4.691 1.202 537 2HD1 ILE 28 1HD1 ILE 28 2.081 3.077 1.368 538 3HD1 ILE 28 3HD1 ILE 28 1.459 4.218 0.159 539 H LYS 29 H LYS 29 2.562 6.199 5.660 540 HA LYS 29 HA LYS 29 2.829 4.479 7.896 541 1HB LYS 29 2HB LYS 29 4.711 5.662 6.819 542 2HB LYS 29 1HB LYS 29 4.068 7.212 7.383 543 1HG LYS 29 2HG LYS 29 4.431 6.590 9.701 544 2HG LYS 29 1HG LYS 29 4.896 4.944 9.252 545 1HD LYS 29 2HD LYS 29 6.877 6.269 9.818 546 2HD LYS 29 1HD LYS 29 6.910 5.829 8.103 547 1HE LYS 29 2HE LYS 29 6.123 8.102 7.493 548 2HE LYS 29 1HE LYS 29 6.061 8.548 9.215 549 1HZ LYS 29 2HZ LYS 29 8.416 8.098 9.368 550 2HZ LYS 29 1HZ LYS 29 8.468 7.675 7.723 551 3HZ LYS 29 3HZ LYS 29 8.101 9.270 8.178 552 H LYS 30 H LYS 30 1.330 7.635 7.565 553 HA LYS 30 HA LYS 30 1.095 8.502 10.216 554 1HB LYS 30 2HB LYS 30 0.425 9.701 8.065 555 2HB LYS 30 1HB LYS 30 -1.055 8.746 8.072 556 1HG LYS 30 2HG LYS 30 -0.229 10.643 10.297 557 2HG LYS 30 1HG LYS 30 -1.292 11.080 8.959 558 1HD LYS 30 2HD LYS 30 -2.915 9.318 9.716 559 2HD LYS 30 1HD LYS 30 -1.872 9.000 11.113 560 1HE LYS 30 2HE LYS 30 -3.195 11.678 10.515 561 2HE LYS 30 1HE LYS 30 -3.752 10.489 11.714 562 1HZ LYS 30 1HZ LYS 30 -1.106 11.821 11.695 563 2HZ LYS 30 3HZ LYS 30 -2.406 12.207 12.718 564 3HZ LYS 30 2HZ LYS 30 -1.647 10.692 12.842 565 H LYS 31 H LYS 31 -1.195 6.560 8.336 566 HA LYS 31 HA LYS 31 -2.967 5.879 10.460 567 1HB LYS 31 2HB LYS 31 -2.399 4.421 7.839 568 2HB LYS 31 1HB LYS 31 -3.807 4.158 8.884 569 1HG LYS 31 2HG LYS 31 -4.531 6.497 8.513 570 2HG LYS 31 1HG LYS 31 -3.125 6.776 7.471 571 1HD LYS 31 2HD LYS 31 -3.957 4.994 5.922 572 2HD LYS 31 1HD LYS 31 -5.387 4.798 6.946 573 1HE LYS 31 2HE LYS 31 -4.617 7.368 5.478 574 2HE LYS 31 1HE LYS 31 -5.869 6.216 4.962 575 1HZ LYS 31 1HZ LYS 31 -5.836 7.703 7.521 576 2HZ LYS 31 3HZ LYS 31 -6.802 8.069 6.174 577 3HZ LYS 31 2HZ LYS 31 -7.036 6.612 7.018 578 H CYS 32 H CYS 32 -0.266 4.125 8.972 579 HA CYS 32 HA CYS 32 -0.661 1.667 10.365 580 1HB CYS 32 2HB CYS 32 1.614 2.814 8.725 581 2HB CYS 32 1HB CYS 32 1.712 1.212 9.476 582 H ASP 33 H ASP 33 2.260 3.715 10.637 583 HA ASP 33 HA ASP 33 2.227 3.780 13.515 584 1HB ASP 33 2HB ASP 33 4.257 2.335 13.871 585 2HB ASP 33 1HB ASP 33 2.800 1.448 13.411 586 H LYS 34 H LYS 34 2.382 5.918 12.320 587 HA LYS 34 HA LYS 34 5.026 6.844 11.583 588 1HB LYS 34 2HB LYS 34 2.920 7.847 10.741 589 2HB LYS 34 1HB LYS 34 2.515 8.387 12.375 590 1HG LYS 34 2HG LYS 34 4.482 9.878 12.383 591 2HG LYS 34 1HG LYS 34 4.962 9.285 10.786 592 1HD LYS 34 2HD LYS 34 3.866 11.460 10.574 593 2HD LYS 34 1HD LYS 34 2.865 10.211 9.820 594 1HE LYS 34 2HE LYS 34 1.488 11.808 11.114 595 2HE LYS 34 1HE LYS 34 1.379 10.177 11.812 596 1HZ LYS 34 2HZ LYS 34 3.054 10.815 13.423 597 2HZ LYS 34 1HZ LYS 34 3.134 12.373 12.755 598 3HZ LYS 34 3HZ LYS 34 1.705 11.844 13.506 No H/Q in entry = 598 Start of MODEL 3 Raw file had 604 H/Q atoms Start of MODEL 3 1 1H GLY 1 1H GLY 1 1.374 -15.881 -1.132 2 2H GLY 1 3H GLY 1 0.858 -17.487 -1.350 3 3H GLY 1 2H GLY 1 0.180 -16.535 -0.117 4 1HA GLY 1 2HA GLY 1 1.750 -18.110 0.781 5 2HA GLY 1 1HA GLY 1 2.998 -17.429 -0.280 6 H VAL 2 H VAL 2 3.076 -14.940 -0.126 7 HA VAL 2 HA VAL 2 3.878 -14.166 2.488 8 HB VAL 2 HB VAL 2 4.823 -13.228 0.437 9 1HG1 VAL 2 2HG1 VAL 2 2.853 -13.020 -0.996 10 2HG1 VAL 2 1HG1 VAL 2 2.204 -11.727 0.039 11 3HG1 VAL 2 3HG1 VAL 2 3.707 -11.467 -0.867 12 1HG2 VAL 2 1HG2 VAL 2 5.148 -12.000 2.499 13 2HG2 VAL 2 3HG2 VAL 2 4.968 -10.862 1.146 14 3HG2 VAL 2 2HG2 VAL 2 3.616 -11.128 2.270 15 H ILE 3 H ILE 3 1.027 -13.363 0.575 16 HA ILE 3 HA ILE 3 -0.546 -12.841 3.017 17 HB ILE 3 HB ILE 3 -0.218 -10.944 0.664 18 1HG1 ILE 3 2HG1 ILE 3 0.329 -10.546 3.628 19 2HG1 ILE 3 1HG1 ILE 3 1.535 -10.717 2.347 20 1HG2 ILE 3 2HG2 ILE 3 -2.607 -11.037 1.216 21 2HG2 ILE 3 1HG2 ILE 3 -2.234 -10.723 2.928 22 3HG2 ILE 3 3HG2 ILE 3 -1.926 -9.476 1.700 23 1HD1 ILE 3 2HD1 ILE 3 0.792 -8.592 1.325 24 2HD1 ILE 3 1HD1 ILE 3 -0.426 -8.396 2.611 25 3HD1 ILE 3 3HD1 ILE 3 1.304 -8.367 3.013 26 HA PRO 4 HA PRO 4 -3.308 -15.257 0.428 27 1HB PRO 4 2HB PRO 4 -5.461 -15.404 2.061 28 2HB PRO 4 1HB PRO 4 -3.896 -16.129 2.560 29 1HG PRO 4 1HG PRO 4 -5.013 -13.374 3.258 30 2HG PRO 4 2HG PRO 4 -4.419 -14.645 4.379 31 1HD PRO 4 1HD PRO 4 -2.791 -12.614 3.539 32 2HD PRO 4 2HD PRO 4 -2.156 -14.273 3.800 33 H LYS 5 H LYS 5 -5.457 -15.191 -0.513 34 HA LYS 5 HA LYS 5 -6.105 -12.836 -1.887 35 1HB LYS 5 2HB LYS 5 -6.768 -15.065 -2.665 36 2HB LYS 5 1HB LYS 5 -7.855 -15.258 -1.281 37 1HG LYS 5 2HG LYS 5 -9.256 -13.394 -2.084 38 2HG LYS 5 1HG LYS 5 -8.151 -13.117 -3.437 39 1HD LYS 5 2HD LYS 5 -9.719 -15.693 -2.991 40 2HD LYS 5 1HD LYS 5 -10.255 -14.371 -4.038 41 1HE LYS 5 2HE LYS 5 -8.195 -14.664 -5.433 42 2HE LYS 5 1HE LYS 5 -7.714 -16.031 -4.401 43 1HZ LYS 5 1HZ LYS 5 -10.219 -15.833 -5.969 44 2HZ LYS 5 3HZ LYS 5 -8.859 -16.768 -6.373 45 3HZ LYS 5 2HZ LYS 5 -9.761 -17.138 -4.983 46 H LYS 6 H LYS 6 -7.542 -14.207 1.038 47 HA LYS 6 HA LYS 6 -9.741 -12.576 1.466 48 1HB LYS 6 2HB LYS 6 -9.162 -14.522 2.864 49 2HB LYS 6 1HB LYS 6 -7.773 -13.653 3.527 50 1HG LYS 6 2HG LYS 6 -9.698 -13.668 5.091 51 2HG LYS 6 1HG LYS 6 -9.231 -12.030 4.623 52 1HD LYS 6 2HD LYS 6 -11.677 -12.267 4.677 53 2HD LYS 6 1HD LYS 6 -11.121 -11.916 3.037 54 1HE LYS 6 2HE LYS 6 -11.341 -14.335 2.453 55 2HE LYS 6 1HE LYS 6 -11.915 -14.671 4.105 56 1HZ LYS 6 2HZ LYS 6 -13.741 -13.157 3.726 57 2HZ LYS 6 1HZ LYS 6 -13.189 -12.843 2.151 58 3HZ LYS 6 3HZ LYS 6 -13.735 -14.398 2.566 59 H ILE 7 H ILE 7 -6.436 -11.981 2.662 60 HA ILE 7 HA ILE 7 -6.922 -9.420 3.773 61 HB ILE 7 HB ILE 7 -4.387 -10.684 2.710 62 1HG1 ILE 7 2HG1 ILE 7 -5.356 -11.877 4.608 63 2HG1 ILE 7 1HG1 ILE 7 -3.817 -11.122 5.038 64 1HG2 ILE 7 1HG2 ILE 7 -4.627 -8.119 4.337 65 2HG2 ILE 7 3HG2 ILE 7 -3.109 -8.986 4.010 66 3HG2 ILE 7 2HG2 ILE 7 -4.030 -8.270 2.669 67 1HD1 ILE 7 1HD1 ILE 7 -6.590 -10.054 5.757 68 2HD1 ILE 7 3HD1 ILE 7 -5.467 -10.881 6.857 69 3HD1 ILE 7 2HD1 ILE 7 -5.044 -9.287 6.195 70 H TRP 8 H TRP 8 -5.654 -10.317 0.564 71 HA TRP 8 HA TRP 8 -5.132 -7.768 -0.441 72 1HB TRP 8 2HB TRP 8 -5.994 -10.315 -1.864 73 2HB TRP 8 1HB TRP 8 -5.512 -8.840 -2.731 74 HD1 TRP 8 1HD TRP 8 -3.899 -11.987 -1.894 75 HE1 TRP 8 1HE TRP 8 -1.413 -11.803 -1.525 76 HE3 TRP 8 3HE TRP 8 -3.588 -6.903 -1.337 77 HZ2 TRP 8 2HZ TRP 8 0.465 -9.742 -1.043 78 HZ3 TRP 8 3HZ TRP 8 -1.380 -5.874 -0.949 79 HH2 TRP 8 2HH TRP 8 0.644 -7.290 -0.797 80 H GLU 9 H GLU 9 -8.187 -9.515 -0.474 81 HA GLU 9 HA GLU 9 -9.712 -7.673 -2.025 82 1HB GLU 9 2HB GLU 9 -10.536 -9.669 0.129 83 2HB GLU 9 1HB GLU 9 -11.673 -8.815 -0.927 84 1HG GLU 9 2HG GLU 9 -10.761 -9.882 -2.907 85 2HG GLU 9 1HG GLU 9 -9.434 -10.597 -1.982 86 H THR 10 H THR 10 -9.299 -8.071 1.467 87 HA THR 10 HA THR 10 -11.085 -6.042 2.324 88 HB THR 10 HB THR 10 -8.648 -7.221 3.724 89 HG1 THR 10 HG1 THR 10 -10.284 -8.730 3.063 90 1HG2 THR 10 1HG2 THR 10 -11.073 -5.785 4.906 91 2HG2 THR 10 3HG2 THR 10 -9.799 -6.610 5.835 92 3HG2 THR 10 2HG2 THR 10 -9.402 -5.169 4.877 93 H VAL 11 H VAL 11 -7.611 -5.960 1.683 94 HA VAL 11 HA VAL 11 -7.183 -3.304 2.687 95 HB VAL 11 HB VAL 11 -4.971 -3.427 1.720 96 1HG1 VAL 11 1HG1 VAL 11 -5.758 -5.976 3.171 97 2HG1 VAL 11 3HG1 VAL 11 -4.095 -5.382 2.965 98 3HG1 VAL 11 2HG1 VAL 11 -5.272 -4.431 3.897 99 1HG2 VAL 11 2HG2 VAL 11 -5.794 -6.055 0.461 100 2HG2 VAL 11 1HG2 VAL 11 -5.372 -4.557 -0.399 101 3HG2 VAL 11 3HG2 VAL 11 -4.134 -5.425 0.534 102 H CYS 12 H CYS 12 -7.939 -4.600 -0.472 103 HA CYS 12 HA CYS 12 -7.193 -3.040 -2.426 104 1HB CYS 12 2HB CYS 12 -9.970 -3.983 -1.798 105 2HB CYS 12 1HB CYS 12 -9.735 -2.935 -3.191 106 HA PRO 13 HA PRO 13 -10.054 0.804 -1.939 107 1HB PRO 13 2HB PRO 13 -11.410 1.201 0.424 108 2HB PRO 13 1HB PRO 13 -12.081 0.249 -0.941 109 1HG PRO 13 1HG PRO 13 -10.589 -0.766 1.524 110 2HG PRO 13 2HG PRO 13 -12.163 -1.316 0.859 111 1HD PRO 13 1HD PRO 13 -9.911 -2.660 0.246 112 2HD PRO 13 2HD PRO 13 -11.145 -2.356 -1.021 113 H THR 14 H THR 14 -8.778 -0.150 1.232 114 HA THR 14 HA THR 14 -7.920 2.358 2.187 115 HB THR 14 HB THR 14 -6.687 -0.389 2.712 116 HG1 THR 14 HG1 THR 14 -8.193 -0.406 4.450 117 1HG2 THR 14 2HG2 THR 14 -5.284 1.463 3.585 118 2HG2 THR 14 1HG2 THR 14 -6.694 2.131 4.437 119 3HG2 THR 14 3HG2 THR 14 -6.036 0.548 4.908 120 H VAL 15 H VAL 15 -6.087 -0.154 0.470 121 HA VAL 15 HA VAL 15 -3.740 1.542 0.161 122 HB VAL 15 HB VAL 15 -2.699 -0.372 -0.861 123 1HG1 VAL 15 2HG1 VAL 15 -2.746 -0.348 1.568 124 2HG1 VAL 15 1HG1 VAL 15 -4.313 -1.191 1.582 125 3HG1 VAL 15 3HG1 VAL 15 -2.861 -2.021 0.975 126 1HG2 VAL 15 2HG2 VAL 15 -5.406 -1.758 -0.826 127 2HG2 VAL 15 1HG2 VAL 15 -4.492 -1.249 -2.263 128 3HG2 VAL 15 3HG2 VAL 15 -3.855 -2.532 -1.213 129 H GLU 16 H GLU 16 -6.577 1.548 -1.455 130 HA GLU 16 HA GLU 16 -5.894 1.522 -4.189 131 1HB GLU 16 2HB GLU 16 -8.211 1.496 -3.360 132 2HB GLU 16 1HB GLU 16 -8.055 3.152 -2.789 133 1HG GLU 16 2HG GLU 16 -7.828 2.319 -5.712 134 2HG GLU 16 1HG GLU 16 -9.316 2.904 -4.950 135 HA PRO 17 HA PRO 17 -5.245 6.321 -4.057 136 1HB PRO 17 2HB PRO 17 -4.656 7.487 -1.624 137 2HB PRO 17 1HB PRO 17 -6.323 7.333 -2.268 138 1HG PRO 17 1HG PRO 17 -4.858 5.474 -0.339 139 2HG PRO 17 2HG PRO 17 -6.485 6.213 -0.165 140 1HD PRO 17 1HD PRO 17 -6.277 3.707 -1.087 141 2HD PRO 17 2HD PRO 17 -7.422 4.845 -1.874 142 H TRP 18 H TRP 18 -3.450 4.573 -1.517 143 HA TRP 18 HA TRP 18 -0.955 5.874 -1.895 144 1HB TRP 18 2HB TRP 18 -1.441 3.046 -0.864 145 2HB TRP 18 1HB TRP 18 0.072 3.957 -0.714 146 HD1 TRP 18 1HD TRP 18 -1.144 6.857 0.300 147 HE1 TRP 18 1HE TRP 18 -2.006 7.063 2.649 148 HE3 TRP 18 3HE TRP 18 -2.077 1.909 1.189 149 HZ2 TRP 18 2HZ TRP 18 -2.992 5.332 4.656 150 HZ3 TRP 18 3HZ TRP 18 -3.011 1.239 3.380 151 HH2 TRP 18 2HH TRP 18 -3.462 2.947 5.112 152 H ALA 19 H ALA 19 -1.905 2.621 -2.951 153 HA ALA 19 HA ALA 19 0.339 1.984 -4.492 154 1HB ALA 19 2HB ALA 19 -1.356 0.325 -3.819 155 2HB ALA 19 1HB ALA 19 -2.550 1.082 -4.901 156 3HB ALA 19 3HB ALA 19 -1.112 0.285 -5.580 157 H LYS 20 H LYS 20 -2.693 3.476 -5.528 158 HA LYS 20 HA LYS 20 -2.282 3.717 -8.289 159 1HB LYS 20 2HB LYS 20 -4.413 4.235 -7.218 160 2HB LYS 20 1HB LYS 20 -3.689 5.578 -6.321 161 1HG LYS 20 2HG LYS 20 -3.280 6.778 -8.470 162 2HG LYS 20 1HG LYS 20 -4.028 5.432 -9.351 163 1HD LYS 20 2HD LYS 20 -6.171 5.850 -8.241 164 2HD LYS 20 1HD LYS 20 -5.444 7.122 -7.240 165 1HE LYS 20 2HE LYS 20 -4.994 8.458 -9.302 166 2HE LYS 20 1HE LYS 20 -5.751 7.180 -10.283 167 1HZ LYS 20 2HZ LYS 20 -7.785 7.495 -9.052 168 2HZ LYS 20 1HZ LYS 20 -7.065 8.715 -8.115 169 3HZ LYS 20 3HZ LYS 20 -7.294 8.949 -9.782 170 H LYS 21 H LYS 21 -1.597 6.127 -5.778 171 HA LYS 21 HA LYS 21 0.099 7.721 -7.575 172 1HB LYS 21 2HB LYS 21 -0.784 8.093 -4.684 173 2HB LYS 21 1HB LYS 21 0.210 9.253 -5.586 174 1HG LYS 21 2HG LYS 21 -1.624 9.592 -7.198 175 2HG LYS 21 1HG LYS 21 -2.602 8.368 -6.375 176 1HD LYS 21 2HD LYS 21 -3.319 10.643 -5.754 177 2HD LYS 21 1HD LYS 21 -2.712 9.752 -4.353 178 1HE LYS 21 2HE LYS 21 -1.927 12.100 -4.329 179 2HE LYS 21 1HE LYS 21 -0.556 10.980 -4.486 180 1HZ LYS 21 2HZ LYS 21 -0.581 11.351 -6.857 181 2HZ LYS 21 1HZ LYS 21 -1.884 12.429 -6.704 182 3HZ LYS 21 3HZ LYS 21 -0.378 12.814 -6.019 183 H CYS 22 H CYS 22 1.317 5.407 -7.454 184 HA CYS 22 HA CYS 22 3.791 5.981 -5.983 185 1HB CYS 22 2HB CYS 22 2.285 4.583 -4.458 186 2HB CYS 22 1HB CYS 22 2.424 3.272 -5.645 187 H SER 23 H SER 23 5.445 4.256 -6.465 188 HA SER 23 HA SER 23 5.190 2.996 -9.129 189 1HB SER 23 2HB SER 23 7.345 5.030 -8.362 190 2HB SER 23 1HB SER 23 7.346 4.055 -9.849 191 HG SER 23 HG SER 23 5.333 5.933 -9.073 192 H GLY 24 H GLY 24 7.430 1.994 -9.657 193 1HA GLY 24 2HA GLY 24 9.244 0.620 -9.076 194 2HA GLY 24 1HA GLY 24 8.850 0.838 -7.364 195 H ASP 25 H ASP 25 9.537 -1.504 -7.859 196 HA ASP 25 HA ASP 25 7.862 -3.390 -9.112 197 1HB ASP 25 2HB ASP 25 9.880 -3.747 -6.852 198 2HB ASP 25 1HB ASP 25 9.128 -5.082 -7.741 199 H ILE 26 H ILE 26 8.045 -2.408 -5.717 200 HA ILE 26 HA ILE 26 6.245 -4.317 -4.644 201 HB ILE 26 HB ILE 26 6.746 -1.500 -3.629 202 1HG1 ILE 26 2HG1 ILE 26 8.908 -2.572 -3.952 203 2HG1 ILE 26 1HG1 ILE 26 8.545 -2.400 -2.236 204 1HG2 ILE 26 1HG2 ILE 26 5.835 -4.020 -2.179 205 2HG2 ILE 26 3HG2 ILE 26 6.228 -2.475 -1.399 206 3HG2 ILE 26 2HG2 ILE 26 4.853 -2.582 -2.519 207 1HD1 ILE 26 1HD1 ILE 26 8.273 -4.978 -3.856 208 2HD1 ILE 26 3HD1 ILE 26 9.576 -4.594 -2.708 209 3HD1 ILE 26 2HD1 ILE 26 7.913 -4.807 -2.121 210 H ALA 27 H ALA 27 5.692 -0.957 -5.674 211 HA ALA 27 HA ALA 27 2.946 -0.723 -5.165 212 1HB ALA 27 2HB ALA 27 4.365 1.181 -5.855 213 2HB ALA 27 1HB ALA 27 4.554 0.472 -7.475 214 3HB ALA 27 3HB ALA 27 2.956 1.034 -6.928 215 H THR 28 H THR 28 4.585 -1.877 -8.076 216 HA THR 28 HA THR 28 2.349 -2.441 -9.703 217 HB THR 28 HB THR 28 5.077 -3.807 -9.614 218 HG1 THR 28 HG1 THR 28 5.540 -2.247 -11.255 219 1HG2 THR 28 1HG2 THR 28 3.058 -3.671 -11.899 220 2HG2 THR 28 3HG2 THR 28 4.701 -4.347 -11.997 221 3HG2 THR 28 2HG2 THR 28 3.478 -5.130 -10.972 222 H TYR 29 H TYR 29 4.066 -4.463 -7.359 223 HA TYR 29 HA TYR 29 2.774 -6.930 -7.875 224 1HB TYR 29 2HB TYR 29 4.861 -6.776 -6.606 225 2HB TYR 29 1HB TYR 29 4.055 -5.874 -5.321 226 HD1 TYR 29 1HD TYR 29 2.103 -7.069 -4.060 227 HD2 TYR 29 2HD TYR 29 4.993 -9.116 -6.492 228 HE1 TYR 29 1HE TYR 29 1.515 -9.197 -2.967 229 HE2 TYR 29 2HE TYR 29 4.404 -11.247 -5.387 230 HH TYR 29 HH TYR 29 1.855 -11.409 -2.890 231 H ILE 30 H ILE 30 2.159 -4.570 -5.292 232 HA ILE 30 HA ILE 30 -0.093 -5.701 -4.095 233 HB ILE 30 HB ILE 30 0.647 -2.777 -4.516 234 1HG1 ILE 30 2HG1 ILE 30 1.093 -4.494 -2.048 235 2HG1 ILE 30 1HG1 ILE 30 2.313 -4.289 -3.308 236 1HG2 ILE 30 1HG2 ILE 30 -1.343 -3.951 -2.524 237 2HG2 ILE 30 3HG2 ILE 30 -0.787 -2.262 -2.551 238 3HG2 ILE 30 2HG2 ILE 30 -1.730 -2.903 -3.909 239 1HD1 ILE 30 1HD1 ILE 30 1.096 -2.040 -1.634 240 2HD1 ILE 30 3HD1 ILE 30 2.724 -2.726 -1.438 241 3HD1 ILE 30 2HD1 ILE 30 2.314 -1.841 -2.920 242 H LYS 31 H LYS 31 0.098 -3.490 -6.835 243 HA LYS 31 HA LYS 31 -2.628 -3.003 -7.321 244 1HB LYS 31 2HB LYS 31 -0.534 -1.917 -8.381 245 2HB LYS 31 1HB LYS 31 -0.492 -3.302 -9.472 246 1HG LYS 31 2HG LYS 31 -1.603 -1.480 -10.600 247 2HG LYS 31 1HG LYS 31 -2.796 -2.741 -10.257 248 1HD LYS 31 2HD LYS 31 -3.739 -0.517 -9.818 249 2HD LYS 31 1HD LYS 31 -3.629 -1.443 -8.314 250 1HE LYS 31 2HE LYS 31 -1.546 -0.199 -7.708 251 2HE LYS 31 1HE LYS 31 -1.677 0.734 -9.217 252 1HZ LYS 31 2HZ LYS 31 -3.815 1.540 -8.480 253 2HZ LYS 31 1HZ LYS 31 -3.688 0.646 -7.041 254 3HZ LYS 31 3HZ LYS 31 -2.604 1.917 -7.350 255 H ARG 32 H ARG 32 -0.508 -5.563 -8.525 256 HA ARG 32 HA ARG 32 -2.317 -6.935 -10.216 257 1HB ARG 32 2HB ARG 32 0.145 -7.293 -10.188 258 2HB ARG 32 1HB ARG 32 0.021 -8.039 -8.592 259 1HG ARG 32 2HG ARG 32 0.241 -9.780 -10.239 260 2HG ARG 32 1HG ARG 32 -1.382 -9.853 -9.544 261 1HD ARG 32 2HD ARG 32 -2.314 -8.737 -11.548 262 2HD ARG 32 1HD ARG 32 -0.677 -8.584 -12.234 263 HE ARG 32 HE ARG 32 -1.256 -11.319 -11.572 264 1HH1 ARG 32 2HH2 ARG 32 -1.990 -8.808 -13.916 265 2HH1 ARG 32 1HH2 ARG 32 -2.293 -9.931 -15.199 266 1HH2 ARG 32 2HH1 ARG 32 -1.643 -12.773 -13.271 267 2HH2 ARG 32 1HH1 ARG 32 -2.097 -12.178 -14.831 268 H GLU 33 H GLU 33 -1.589 -7.334 -6.761 269 HA GLU 33 HA GLU 33 -3.011 -9.731 -6.299 270 1HB GLU 33 2HB GLU 33 -2.597 -7.463 -4.306 271 2HB GLU 33 1HB GLU 33 -2.954 -9.153 -3.942 272 1HG GLU 33 2HG GLU 33 -0.385 -8.105 -5.185 273 2HG GLU 33 1HG GLU 33 -0.591 -8.634 -3.524 274 H CYS 34 H CYS 34 -4.043 -6.402 -5.544 275 HA CYS 34 HA CYS 34 -6.713 -7.070 -4.817 276 1HB CYS 34 2HB CYS 34 -5.738 -4.968 -4.083 277 2HB CYS 34 1HB CYS 34 -5.488 -4.440 -5.760 278 H GLY 35 H GLY 35 -5.432 -5.615 -7.797 279 1HA GLY 35 2HA GLY 35 -7.888 -5.329 -9.173 280 2HA GLY 35 1HA GLY 35 -6.287 -5.340 -9.928 281 H LYS 36 H LYS 36 -5.286 -7.541 -10.150 282 HA LYS 36 HA LYS 36 -7.086 -9.367 -11.488 283 1HB LYS 36 2HB LYS 36 -4.721 -8.917 -12.192 284 2HB LYS 36 1HB LYS 36 -4.160 -9.773 -10.764 285 1HG LYS 36 2HG LYS 36 -5.964 -11.028 -12.873 286 2HG LYS 36 1HG LYS 36 -4.214 -11.062 -12.999 287 1HD LYS 36 2HD LYS 36 -5.761 -12.317 -10.688 288 2HD LYS 36 1HD LYS 36 -5.311 -13.167 -12.154 289 1HE LYS 36 2HE LYS 36 -3.745 -13.699 -10.353 290 2HE LYS 36 1HE LYS 36 -2.914 -12.845 -11.665 291 1HZ LYS 36 1HZ LYS 36 -3.894 -11.602 -9.162 292 2HZ LYS 36 3HZ LYS 36 -2.287 -12.047 -9.482 293 3HZ LYS 36 2HZ LYS 36 -3.025 -10.831 -10.404 294 H LEU 37 H LEU 37 -8.535 -10.150 -10.125 295 HA LEU 37 HA LEU 37 -7.814 -12.186 -8.192 296 1HB LEU 37 2HB LEU 37 -7.461 -9.917 -7.034 297 2HB LEU 37 1HB LEU 37 -9.201 -9.693 -7.113 298 HG LEU 37 HG LEU 37 -7.824 -12.018 -5.719 299 1HD1 LEU 37 2HD1 LEU 37 -7.246 -9.911 -4.607 300 2HD1 LEU 37 1HD1 LEU 37 -8.964 -9.461 -4.516 301 3HD1 LEU 37 3HD1 LEU 37 -8.353 -10.862 -3.601 302 1HD2 LEU 37 2HD2 LEU 37 -10.727 -11.103 -5.611 303 2HD2 LEU 37 1HD2 LEU 37 -10.117 -12.612 -6.331 304 3HD2 LEU 37 3HD2 LEU 37 -10.009 -12.357 -4.579 305 1H TRP 1 1H TRP 1 -11.226 1.644 9.611 306 2H TRP 1 3H TRP 1 -12.478 1.623 8.461 307 3H TRP 1 2H TRP 1 -12.668 0.811 9.941 308 HA TRP 1 HA TRP 1 -12.231 -0.741 8.178 309 1HB TRP 1 2HB TRP 1 -10.974 0.966 6.799 310 2HB TRP 1 1HB TRP 1 -9.599 0.798 7.909 311 HD1 TRP 1 1HD TRP 1 -11.843 -1.840 5.897 312 HE1 TRP 1 1HE TRP 1 -10.320 -3.532 4.814 313 HE3 TRP 1 3HE TRP 1 -7.380 0.034 7.527 314 HZ2 TRP 1 2HZ TRP 1 -7.530 -4.040 4.702 315 HZ3 TRP 1 3HZ TRP 1 -5.282 -1.076 6.830 316 HH2 TRP 1 2HH TRP 1 -5.358 -3.130 5.464 317 H SER 2 H SER 2 -10.547 -2.507 8.367 318 HA SER 2 HA SER 2 -10.390 -3.240 11.123 319 1HB SER 2 2HB SER 2 -10.754 -4.886 9.324 320 2HB SER 2 1HB SER 2 -9.137 -4.548 8.667 321 HG SER 2 HG SER 2 -9.218 -6.413 10.099 322 H THR 3 H THR 3 -8.833 -3.264 12.523 323 HA THR 3 HA THR 3 -6.379 -1.772 12.135 324 HB THR 3 HB THR 3 -7.373 -3.433 14.494 325 HG1 THR 3 HG1 THR 3 -7.485 -0.632 13.952 326 1HG2 THR 3 1HG2 THR 3 -5.160 -1.328 14.400 327 2HG2 THR 3 3HG2 THR 3 -5.779 -2.123 15.865 328 3HG2 THR 3 2HG2 THR 3 -4.918 -3.074 14.635 329 H ILE 4 H ILE 4 -7.187 -5.149 12.873 330 HA ILE 4 HA ILE 4 -4.581 -6.206 13.009 331 HB ILE 4 HB ILE 4 -7.155 -7.553 12.110 332 1HG1 ILE 4 2HG1 ILE 4 -7.482 -6.578 14.293 333 2HG1 ILE 4 1HG1 ILE 4 -7.375 -8.333 14.439 334 1HG2 ILE 4 1HG2 ILE 4 -4.585 -8.829 13.126 335 2HG2 ILE 4 3HG2 ILE 4 -6.121 -9.683 12.845 336 3HG2 ILE 4 2HG2 ILE 4 -5.255 -8.945 11.482 337 1HD1 ILE 4 2HD1 ILE 4 -5.024 -8.132 15.236 338 2HD1 ILE 4 1HD1 ILE 4 -5.134 -6.361 15.093 339 3HD1 ILE 4 3HD1 ILE 4 -6.149 -7.222 16.269 340 H VAL 5 H VAL 5 -6.842 -6.217 10.262 341 HA VAL 5 HA VAL 5 -5.136 -7.378 8.340 342 HB VAL 5 HB VAL 5 -7.396 -5.389 7.931 343 1HG1 VAL 5 1HG1 VAL 5 -6.094 -7.277 5.922 344 2HG1 VAL 5 3HG1 VAL 5 -7.551 -6.303 5.628 345 3HG1 VAL 5 2HG1 VAL 5 -5.994 -5.503 5.910 346 1HG2 VAL 5 1HG2 VAL 5 -8.116 -7.431 9.127 347 2HG2 VAL 5 3HG2 VAL 5 -8.783 -7.395 7.480 348 3HG2 VAL 5 2HG2 VAL 5 -7.393 -8.438 7.856 349 H LYS 6 H LYS 6 -5.574 -3.974 9.253 350 HA LYS 6 HA LYS 6 -3.958 -2.742 7.316 351 1HB LYS 6 2HB LYS 6 -5.336 -1.496 8.979 352 2HB LYS 6 1HB LYS 6 -4.201 -1.956 10.254 353 1HG LYS 6 2HG LYS 6 -2.386 -0.733 9.152 354 2HG LYS 6 1HG LYS 6 -3.445 -0.321 7.797 355 1HD LYS 6 2HD LYS 6 -3.823 0.583 10.689 356 2HD LYS 6 1HD LYS 6 -3.135 1.565 9.388 357 1HE LYS 6 2HE LYS 6 -5.995 0.491 9.453 358 2HE LYS 6 1HE LYS 6 -5.499 2.158 9.817 359 1HZ LYS 6 2HZ LYS 6 -4.614 2.346 7.599 360 2HZ LYS 6 1HZ LYS 6 -5.076 0.751 7.247 361 3HZ LYS 6 3HZ LYS 6 -6.260 1.929 7.552 362 H LEU 7 H LEU 7 -2.977 -3.826 10.558 363 HA LEU 7 HA LEU 7 -0.247 -3.316 10.463 364 1HB LEU 7 2HB LEU 7 -1.711 -5.620 11.818 365 2HB LEU 7 1HB LEU 7 -0.037 -5.158 12.155 366 HG LEU 7 HG LEU 7 -2.448 -3.345 12.545 367 1HD1 LEU 7 1HD1 LEU 7 -0.854 -4.906 14.616 368 2HD1 LEU 7 3HD1 LEU 7 -2.119 -3.707 14.973 369 3HD1 LEU 7 2HD1 LEU 7 -2.536 -5.214 14.126 370 1HD2 LEU 7 2HD2 LEU 7 0.451 -2.958 13.383 371 2HD2 LEU 7 1HD2 LEU 7 -0.415 -2.051 12.119 372 3HD2 LEU 7 3HD2 LEU 7 -0.905 -1.893 13.818 373 H THR 8 H THR 8 -1.959 -6.189 9.328 374 HA THR 8 HA THR 8 0.221 -7.837 8.657 375 HB THR 8 HB THR 8 -2.510 -7.619 7.313 376 HG1 THR 8 HG1 THR 8 -2.541 -8.050 9.584 377 1HG2 THR 8 1HG2 THR 8 -0.548 -9.957 7.318 378 2HG2 THR 8 3HG2 THR 8 -2.199 -9.978 6.653 379 3HG2 THR 8 2HG2 THR 8 -0.957 -8.946 5.910 380 H ILE 9 H ILE 9 -1.574 -5.544 6.609 381 HA ILE 9 HA ILE 9 0.142 -5.993 4.327 382 HB ILE 9 HB ILE 9 -2.240 -5.530 4.074 383 1HG1 ILE 9 2HG1 ILE 9 -2.145 -3.900 2.227 384 2HG1 ILE 9 1HG1 ILE 9 -0.522 -3.420 2.728 385 1HG2 ILE 9 1HG2 ILE 9 -1.637 -2.717 5.052 386 2HG2 ILE 9 3HG2 ILE 9 -3.153 -3.234 4.276 387 3HG2 ILE 9 2HG2 ILE 9 -2.677 -3.932 5.835 388 1HD1 ILE 9 1HD1 ILE 9 -1.345 -6.202 1.769 389 2HD1 ILE 9 3HD1 ILE 9 -0.432 -4.995 0.830 390 3HD1 ILE 9 2HD1 ILE 9 0.298 -5.733 2.271 391 H CYS 10 H CYS 10 0.327 -3.857 7.016 392 HA CYS 10 HA CYS 10 1.314 -1.488 5.983 393 1HB CYS 10 2HB CYS 10 2.182 -2.797 8.579 394 2HB CYS 10 1HB CYS 10 2.521 -1.122 8.117 395 HA PRO 11 HA PRO 11 5.945 -3.028 6.296 396 1HB PRO 11 2HB PRO 11 6.291 -5.734 5.721 397 2HB PRO 11 1HB PRO 11 6.240 -5.043 7.373 398 1HG PRO 11 1HG PRO 11 3.965 -6.274 5.759 399 2HG PRO 11 2HG PRO 11 4.458 -6.617 7.453 400 1HD PRO 11 1HD PRO 11 2.431 -4.946 7.013 401 2HD PRO 11 2HD PRO 11 3.670 -4.485 8.224 402 H THR 12 H THR 12 3.770 -4.841 4.158 403 HA THR 12 HA THR 12 5.300 -4.788 1.775 404 HB THR 12 HB THR 12 2.258 -4.622 2.012 405 HG1 THR 12 HG1 THR 12 3.999 -6.889 2.036 406 1HG2 THR 12 2HG2 THR 12 3.094 -4.307 -0.299 407 2HG2 THR 12 1HG2 THR 12 4.023 -5.818 -0.171 408 3HG2 THR 12 3HG2 THR 12 2.244 -5.859 -0.122 409 H LEU 13 H LEU 13 2.870 -2.543 3.031 410 HA LEU 13 HA LEU 13 2.964 -0.611 0.947 411 1HB LEU 13 2HB LEU 13 2.177 -0.244 3.872 412 2HB LEU 13 1HB LEU 13 1.815 0.871 2.548 413 HG LEU 13 HG LEU 13 0.842 -1.995 2.687 414 1HD1 LEU 13 2HD1 LEU 13 -0.186 -0.684 4.482 415 2HD1 LEU 13 1HD1 LEU 13 -0.654 0.579 3.320 416 3HD1 LEU 13 3HD1 LEU 13 -1.386 -1.040 3.219 417 1HD2 LEU 13 1HD2 LEU 13 1.010 -1.188 0.379 418 2HD2 LEU 13 3HD2 LEU 13 -0.691 -1.351 0.856 419 3HD2 LEU 13 2HD2 LEU 13 0.062 0.259 0.796 420 H LYS 14 H LYS 14 4.971 -1.058 3.785 421 HA LYS 14 HA LYS 14 6.217 1.522 3.843 422 1HB LYS 14 2HB LYS 14 7.179 -1.208 4.801 423 2HB LYS 14 1HB LYS 14 8.065 0.293 5.072 424 1HG LYS 14 2HG LYS 14 5.224 -0.186 6.055 425 2HG LYS 14 1HG LYS 14 6.670 -0.496 7.024 426 1HD LYS 14 2HD LYS 14 7.290 1.913 6.820 427 2HD LYS 14 1HD LYS 14 5.810 2.204 5.888 428 1HE LYS 14 2HE LYS 14 4.421 1.569 7.814 429 2HE LYS 14 1HE LYS 14 5.873 1.155 8.757 430 1HZ LYS 14 1HZ LYS 14 5.223 3.829 7.660 431 2HZ LYS 14 3HZ LYS 14 5.059 3.351 9.281 432 3HZ LYS 14 2HZ LYS 14 6.600 3.428 8.571 433 H SER 15 H SER 15 7.158 -1.583 2.427 434 HA SER 15 HA SER 15 9.534 -0.818 1.116 435 1HB SER 15 2HB SER 15 7.471 -2.900 0.247 436 2HB SER 15 1HB SER 15 9.159 -2.806 -0.306 437 HG SER 15 HG SER 15 8.314 -3.177 2.400 438 H MET 16 H MET 16 6.178 -0.751 0.040 439 HA MET 16 HA MET 16 6.518 0.215 -2.603 440 1HB MET 16 2HB MET 16 4.406 -0.760 -1.642 441 2HB MET 16 1HB MET 16 4.206 0.702 -0.670 442 1HG MET 16 2HG MET 16 4.022 2.066 -2.690 443 2HG MET 16 1HG MET 16 4.289 0.644 -3.715 444 1HE MET 16 2HE MET 16 2.083 1.182 -0.430 445 2HE MET 16 1HE MET 16 1.839 2.643 -1.421 446 3HE MET 16 3HE MET 16 0.497 1.502 -1.172 447 H ALA 17 H ALA 17 6.106 1.860 0.468 448 HA ALA 17 HA ALA 17 5.671 4.512 -0.346 449 1HB ALA 17 1HB ALA 17 7.043 3.469 2.172 450 2HB ALA 17 3HB ALA 17 6.424 5.112 1.948 451 3HB ALA 17 2HB ALA 17 5.298 3.737 1.957 452 H LYS 18 H LYS 18 8.647 2.718 0.042 453 HA LYS 18 HA LYS 18 10.631 4.607 0.223 454 1HB LYS 18 2HB LYS 18 10.662 2.110 -1.526 455 2HB LYS 18 1HB LYS 18 12.085 3.039 -1.021 456 1HG LYS 18 2HG LYS 18 11.594 2.531 1.351 457 2HG LYS 18 1HG LYS 18 10.133 1.659 0.877 458 1HD LYS 18 2HD LYS 18 11.725 -0.017 1.343 459 2HD LYS 18 1HD LYS 18 11.627 0.056 -0.419 460 1HE LYS 18 2HE LYS 18 13.826 1.370 1.244 461 2HE LYS 18 1HE LYS 18 13.965 -0.213 0.454 462 1HZ LYS 18 2HZ LYS 18 13.550 0.878 -1.662 463 2HZ LYS 18 1HZ LYS 18 13.499 2.387 -0.883 464 3HZ LYS 18 3HZ LYS 18 14.935 1.487 -0.890 465 H LYS 19 H LYS 19 8.922 3.670 -2.737 466 HA LYS 19 HA LYS 19 9.908 6.153 -4.037 467 1HB LYS 19 2HB LYS 19 11.290 4.149 -4.747 468 2HB LYS 19 1HB LYS 19 9.814 3.443 -5.425 469 1HG LYS 19 2HG LYS 19 9.601 5.476 -6.922 470 2HG LYS 19 1HG LYS 19 11.135 6.063 -6.270 471 1HD LYS 19 2HD LYS 19 11.526 5.006 -8.423 472 2HD LYS 19 1HD LYS 19 12.270 4.024 -7.151 473 1HE LYS 19 2HE LYS 19 10.350 2.454 -7.223 474 2HE LYS 19 1HE LYS 19 9.577 3.450 -8.478 475 1HZ LYS 19 2HZ LYS 19 11.475 3.059 -9.893 476 2HZ LYS 19 1HZ LYS 19 12.210 2.110 -8.691 477 3HZ LYS 19 3HZ LYS 19 10.765 1.592 -9.417 478 H CYS 20 H CYS 20 7.562 6.252 -2.930 479 HA CYS 20 HA CYS 20 5.565 5.860 -5.078 480 1HB CYS 20 2HB CYS 20 5.265 6.841 -2.219 481 2HB CYS 20 1HB CYS 20 3.948 6.825 -3.400 482 H GLU 21 H GLU 21 4.036 7.644 -5.422 483 HA GLU 21 HA GLU 21 5.536 10.019 -6.291 484 1HB GLU 21 2HB GLU 21 2.597 9.405 -6.768 485 2HB GLU 21 1HB GLU 21 3.652 10.467 -7.700 486 1HG GLU 21 2HG GLU 21 3.745 7.419 -7.624 487 2HG GLU 21 1HG GLU 21 3.201 8.432 -8.967 488 H GLY 22 H GLY 22 4.711 12.120 -6.005 489 1HA GLY 22 2HA GLY 22 3.968 13.954 -4.830 490 2HA GLY 22 1HA GLY 22 2.594 12.956 -4.337 491 H SER 23 H SER 23 2.604 11.956 -2.378 492 HA SER 23 HA SER 23 4.867 11.810 -0.596 493 1HB SER 23 2HB SER 23 3.967 13.327 1.165 494 2HB SER 23 1HB SER 23 4.378 14.215 -0.314 495 HG SER 23 HG SER 23 1.758 13.324 0.422 496 H ILE 24 H ILE 24 3.156 9.984 -1.671 497 HA ILE 24 HA ILE 24 1.043 9.131 0.041 498 HB ILE 24 HB ILE 24 2.741 7.843 -2.074 499 1HG1 ILE 24 2HG1 ILE 24 1.149 9.291 -3.014 500 2HG1 ILE 24 1HG1 ILE 24 0.572 7.639 -3.279 501 1HG2 ILE 24 1HG2 ILE 24 0.636 6.326 -0.521 502 2HG2 ILE 24 3HG2 ILE 24 1.369 5.794 -2.052 503 3HG2 ILE 24 2HG2 ILE 24 2.377 5.981 -0.605 504 1HD1 ILE 24 2HD1 ILE 24 -1.062 7.871 -1.448 505 2HD1 ILE 24 1HD1 ILE 24 -0.503 9.535 -1.150 506 3HD1 ILE 24 3HD1 ILE 24 -1.288 9.123 -2.686 507 H ALA 25 H ALA 25 4.468 8.353 -0.065 508 HA ALA 25 HA ALA 25 4.747 6.295 1.741 509 1HB ALA 25 2HB ALA 25 6.622 7.345 0.510 510 2HB ALA 25 1HB ALA 25 6.482 8.804 1.512 511 3HB ALA 25 3HB ALA 25 6.989 7.267 2.250 512 H THR 26 H THR 26 4.445 9.735 2.488 513 HA THR 26 HA THR 26 4.707 9.662 5.294 514 HB THR 26 HB THR 26 3.016 11.537 3.577 515 HG1 THR 26 HG1 THR 26 5.738 11.690 4.429 516 1HG2 THR 26 1HG2 THR 26 4.211 11.977 6.351 517 2HG2 THR 26 3HG2 THR 26 3.366 13.201 5.374 518 3HG2 THR 26 2HG2 THR 26 2.482 11.784 5.985 519 H MET 27 H MET 27 1.774 9.558 3.286 520 HA MET 27 HA MET 27 -0.130 9.445 5.370 521 1HB MET 27 2HB MET 27 -0.327 8.374 2.526 522 2HB MET 27 1HB MET 27 -1.696 8.614 3.624 523 1HG MET 27 2HG MET 27 0.140 10.761 2.480 524 2HG MET 27 1HG MET 27 -1.564 10.495 2.089 525 1HE MET 27 2HE MET 27 -3.572 10.852 3.886 526 2HE MET 27 1HE MET 27 -2.725 9.837 5.078 527 3HE MET 27 3HE MET 27 -3.307 11.453 5.540 528 H ILE 28 H ILE 28 1.302 6.797 3.493 529 HA ILE 28 HA ILE 28 0.031 4.576 4.609 530 HB ILE 28 HB ILE 28 2.902 4.954 3.673 531 1HG1 ILE 28 2HG1 ILE 28 0.550 3.708 2.216 532 2HG1 ILE 28 1HG1 ILE 28 1.078 5.380 1.994 533 1HG2 ILE 28 1HG2 ILE 28 1.456 2.328 4.202 534 2HG2 ILE 28 3HG2 ILE 28 3.044 2.492 3.415 535 3HG2 ILE 28 2HG2 ILE 28 2.846 2.969 5.109 536 1HD1 ILE 28 2HD1 ILE 28 3.301 4.556 1.205 537 2HD1 ILE 28 1HD1 ILE 28 2.728 2.879 1.391 538 3HD1 ILE 28 3HD1 ILE 28 1.965 3.952 0.202 539 H LYS 29 H LYS 29 3.051 6.113 5.641 540 HA LYS 29 HA LYS 29 3.635 4.554 7.899 541 1HB LYS 29 2HB LYS 29 5.220 6.102 6.838 542 2HB LYS 29 1HB LYS 29 4.252 7.486 7.331 543 1HG LYS 29 2HG LYS 29 5.559 5.579 9.312 544 2HG LYS 29 1HG LYS 29 6.376 7.006 8.675 545 1HD LYS 29 2HD LYS 29 3.854 6.988 10.405 546 2HD LYS 29 1HD LYS 29 5.478 7.448 10.895 547 1HE LYS 29 2HE LYS 29 5.447 9.397 9.415 548 2HE LYS 29 1HE LYS 29 3.862 8.920 8.767 549 1HZ LYS 29 1HZ LYS 29 4.441 9.571 11.599 550 2HZ LYS 29 3HZ LYS 29 3.673 10.595 10.482 551 3HZ LYS 29 2HZ LYS 29 2.930 9.144 10.954 552 H LYS 30 H LYS 30 1.743 7.538 7.655 553 HA LYS 30 HA LYS 30 1.288 7.980 10.402 554 1HB LYS 30 2HB LYS 30 -0.289 8.772 7.930 555 2HB LYS 30 1HB LYS 30 -0.731 9.288 9.569 556 1HG LYS 30 2HG LYS 30 1.310 10.505 9.845 557 2HG LYS 30 1HG LYS 30 2.034 9.782 8.409 558 1HD LYS 30 2HD LYS 30 1.408 12.103 7.980 559 2HD LYS 30 1HD LYS 30 0.466 11.011 6.963 560 1HE LYS 30 2HE LYS 30 -0.612 12.194 9.557 561 2HE LYS 30 1HE LYS 30 -0.810 12.975 7.974 562 1HZ LYS 30 2HZ LYS 30 -1.912 10.998 7.181 563 2HZ LYS 30 1HZ LYS 30 -1.733 10.253 8.695 564 3HZ LYS 30 3HZ LYS 30 -2.708 11.634 8.539 565 H LYS 31 H LYS 31 -0.933 6.518 8.024 566 HA LYS 31 HA LYS 31 -3.099 6.038 9.695 567 1HB LYS 31 2HB LYS 31 -2.132 4.888 7.112 568 2HB LYS 31 1HB LYS 31 -3.325 3.929 7.984 569 1HG LYS 31 2HG LYS 31 -4.540 5.239 6.452 570 2HG LYS 31 1HG LYS 31 -4.830 5.943 8.037 571 1HD LYS 31 2HD LYS 31 -2.900 7.078 5.977 572 2HD LYS 31 1HD LYS 31 -4.574 7.590 6.159 573 1HE LYS 31 2HE LYS 31 -2.291 8.039 8.126 574 2HE LYS 31 1HE LYS 31 -3.224 9.233 7.225 575 1HZ LYS 31 1HZ LYS 31 -4.323 7.436 9.297 576 2HZ LYS 31 3HZ LYS 31 -3.942 9.080 9.505 577 3HZ LYS 31 2HZ LYS 31 -5.178 8.623 8.433 578 H CYS 32 H CYS 32 -0.470 3.787 8.927 579 HA CYS 32 HA CYS 32 -1.465 1.718 10.696 580 1HB CYS 32 2HB CYS 32 -0.233 1.286 8.565 581 2HB CYS 32 1HB CYS 32 1.235 1.918 9.315 582 H ASP 33 H ASP 33 0.916 4.274 10.957 583 HA ASP 33 HA ASP 33 1.383 3.845 13.768 584 1HB ASP 33 2HB ASP 33 3.768 3.174 13.631 585 2HB ASP 33 1HB ASP 33 2.698 1.943 12.953 586 H LYS 34 H LYS 34 0.593 6.090 13.173 587 HA LYS 34 HA LYS 34 2.388 7.990 12.040 588 1HB LYS 34 2HB LYS 34 0.928 9.734 13.019 589 2HB LYS 34 1HB LYS 34 0.042 8.525 12.104 590 1HG LYS 34 2HG LYS 34 0.294 8.147 15.084 591 2HG LYS 34 1HG LYS 34 -0.774 9.422 14.499 592 1HD LYS 34 2HD LYS 34 -1.053 6.574 13.479 593 2HD LYS 34 1HD LYS 34 -1.762 7.072 15.013 594 1HE LYS 34 2HE LYS 34 -3.428 7.183 13.206 595 2HE LYS 34 1HE LYS 34 -3.110 8.800 13.863 596 1HZ LYS 34 2HZ LYS 34 -1.622 9.200 12.010 597 2HZ LYS 34 1HZ LYS 34 -1.973 7.666 11.375 598 3HZ LYS 34 3HZ LYS 34 -3.195 8.837 11.483 No H/Q in entry = 598 Start of MODEL 4 Raw file had 604 H/Q atoms Start of MODEL 4 1 1H GLY 1 1H GLY 1 1.076 -15.578 -0.363 2 2H GLY 1 3H GLY 1 0.618 -17.207 -0.512 3 3H GLY 1 2H GLY 1 -0.131 -16.216 0.648 4 1HA GLY 1 2HA GLY 1 1.457 -17.690 1.676 5 2HA GLY 1 1HA GLY 1 2.719 -17.023 0.621 6 H VAL 2 H VAL 2 2.708 -14.528 0.639 7 HA VAL 2 HA VAL 2 3.409 -13.584 3.224 8 HB VAL 2 HB VAL 2 4.369 -12.720 1.149 9 1HG1 VAL 2 2HG1 VAL 2 2.435 -12.672 -0.341 10 2HG1 VAL 2 1HG1 VAL 2 1.708 -11.350 0.604 11 3HG1 VAL 2 3HG1 VAL 2 3.221 -11.081 -0.279 12 1HG2 VAL 2 1HG2 VAL 2 4.592 -11.368 3.146 13 2HG2 VAL 2 3HG2 VAL 2 4.403 -10.315 1.726 14 3HG2 VAL 2 2HG2 VAL 2 3.033 -10.572 2.831 15 H ILE 3 H ILE 3 0.582 -13.001 1.206 16 HA ILE 3 HA ILE 3 -1.079 -12.392 3.571 17 HB ILE 3 HB ILE 3 -0.698 -10.619 1.134 18 1HG1 ILE 3 2HG1 ILE 3 -0.313 -10.085 4.095 19 2HG1 ILE 3 1HG1 ILE 3 0.947 -10.234 2.866 20 1HG2 ILE 3 2HG2 ILE 3 -3.113 -10.749 1.531 21 2HG2 ILE 3 1HG2 ILE 3 -2.865 -10.332 3.244 22 3HG2 ILE 3 3HG2 ILE 3 -2.503 -9.145 1.972 23 1HD1 ILE 3 2HD1 ILE 3 0.154 -8.172 1.760 24 2HD1 ILE 3 1HD1 ILE 3 -1.116 -7.993 2.996 25 3HD1 ILE 3 3HD1 ILE 3 0.596 -7.885 3.456 26 HA PRO 4 HA PRO 4 -3.691 -15.060 1.105 27 1HB PRO 4 2HB PRO 4 -5.960 -15.032 2.591 28 2HB PRO 4 1HB PRO 4 -4.438 -15.714 3.256 29 1HG PRO 4 1HG PRO 4 -5.564 -12.900 3.611 30 2HG PRO 4 2HG PRO 4 -5.054 -14.061 4.886 31 1HD PRO 4 1HD PRO 4 -3.351 -12.135 3.979 32 2HD PRO 4 2HD PRO 4 -2.751 -13.773 4.401 33 H LYS 5 H LYS 5 -5.786 -15.117 0.042 34 HA LYS 5 HA LYS 5 -6.197 -12.972 -1.725 35 1HB LYS 5 2HB LYS 5 -6.771 -15.307 -2.229 36 2HB LYS 5 1HB LYS 5 -8.038 -15.291 -0.994 37 1HG LYS 5 2HG LYS 5 -9.314 -13.633 -2.251 38 2HG LYS 5 1HG LYS 5 -8.025 -13.498 -3.460 39 1HD LYS 5 2HD LYS 5 -9.669 -16.007 -2.901 40 2HD LYS 5 1HD LYS 5 -9.967 -14.868 -4.224 41 1HE LYS 5 2HE LYS 5 -7.718 -15.390 -5.172 42 2HE LYS 5 1HE LYS 5 -7.447 -16.563 -3.861 43 1HZ LYS 5 1HZ LYS 5 -9.644 -16.651 -5.844 44 2HZ LYS 5 3HZ LYS 5 -8.254 -17.626 -5.849 45 3HZ LYS 5 2HZ LYS 5 -9.386 -17.769 -4.592 46 H LYS 6 H LYS 6 -8.074 -13.959 1.112 47 HA LYS 6 HA LYS 6 -10.244 -12.186 0.897 48 1HB LYS 6 2HB LYS 6 -9.757 -14.200 2.524 49 2HB LYS 6 1HB LYS 6 -9.069 -12.978 3.583 50 1HG LYS 6 2HG LYS 6 -11.925 -13.069 2.513 51 2HG LYS 6 1HG LYS 6 -11.422 -13.517 4.138 52 1HD LYS 6 2HD LYS 6 -11.216 -10.689 3.026 53 2HD LYS 6 1HD LYS 6 -12.590 -11.303 3.931 54 1HE LYS 6 2HE LYS 6 -11.196 -10.013 5.431 55 2HE LYS 6 1HE LYS 6 -11.098 -11.724 5.898 56 1HZ LYS 6 1HZ LYS 6 -9.125 -10.271 4.237 57 2HZ LYS 6 3HZ LYS 6 -8.948 -10.652 5.882 58 3HZ LYS 6 2HZ LYS 6 -9.018 -11.893 4.729 59 H ILE 7 H ILE 7 -7.237 -11.802 2.781 60 HA ILE 7 HA ILE 7 -7.689 -9.191 3.741 61 HB ILE 7 HB ILE 7 -5.126 -10.700 3.172 62 1HG1 ILE 7 2HG1 ILE 7 -6.629 -11.627 4.938 63 2HG1 ILE 7 1HG1 ILE 7 -5.027 -11.155 5.522 64 1HG2 ILE 7 1HG2 ILE 7 -5.397 -8.041 4.632 65 2HG2 ILE 7 3HG2 ILE 7 -3.934 -9.052 4.607 66 3HG2 ILE 7 2HG2 ILE 7 -4.541 -8.330 3.101 67 1HD1 ILE 7 1HD1 ILE 7 -7.578 -9.502 5.870 68 2HD1 ILE 7 3HD1 ILE 7 -6.813 -10.512 7.117 69 3HD1 ILE 7 2HD1 ILE 7 -5.967 -9.082 6.490 70 H TRP 8 H TRP 8 -6.129 -10.249 0.724 71 HA TRP 8 HA TRP 8 -5.313 -7.737 -0.231 72 1HB TRP 8 2HB TRP 8 -6.141 -10.269 -1.690 73 2HB TRP 8 1HB TRP 8 -5.654 -8.805 -2.569 74 HD1 TRP 8 1HD TRP 8 -4.031 -11.916 -1.552 75 HE1 TRP 8 1HE TRP 8 -1.557 -11.679 -1.127 76 HE3 TRP 8 3HE TRP 8 -3.810 -6.810 -1.221 77 HZ2 TRP 8 2HZ TRP 8 0.274 -9.568 -0.684 78 HZ3 TRP 8 3HZ TRP 8 -1.634 -5.730 -0.801 79 HH2 TRP 8 2HH TRP 8 0.408 -7.105 -0.535 80 H GLU 9 H GLU 9 -8.439 -9.341 -0.629 81 HA GLU 9 HA GLU 9 -9.681 -7.262 -2.133 82 1HB GLU 9 2HB GLU 9 -10.642 -9.659 -0.619 83 2HB GLU 9 1HB GLU 9 -11.824 -8.413 -1.031 84 1HG GLU 9 2HG GLU 9 -11.794 -10.168 -2.743 85 2HG GLU 9 1HG GLU 9 -11.247 -8.630 -3.427 86 H THR 10 H THR 10 -9.333 -7.763 1.329 87 HA THR 10 HA THR 10 -11.171 -5.803 2.251 88 HB THR 10 HB THR 10 -8.538 -6.684 3.523 89 HG1 THR 10 HG1 THR 10 -10.019 -8.405 3.076 90 1HG2 THR 10 1HG2 THR 10 -11.013 -5.441 4.804 91 2HG2 THR 10 3HG2 THR 10 -9.591 -6.063 5.670 92 3HG2 THR 10 2HG2 THR 10 -9.431 -4.648 4.606 93 H VAL 11 H VAL 11 -7.690 -5.613 1.620 94 HA VAL 11 HA VAL 11 -7.558 -2.744 1.977 95 HB VAL 11 HB VAL 11 -5.226 -2.931 1.383 96 1HG1 VAL 11 2HG1 VAL 11 -5.820 -3.426 3.681 97 2HG1 VAL 11 1HG1 VAL 11 -6.091 -5.140 3.281 98 3HG1 VAL 11 3HG1 VAL 11 -4.455 -4.448 3.176 99 1HG2 VAL 11 2HG2 VAL 11 -5.741 -5.844 0.693 100 2HG2 VAL 11 1HG2 VAL 11 -5.281 -4.553 -0.437 101 3HG2 VAL 11 3HG2 VAL 11 -4.143 -5.080 0.820 102 H CYS 12 H CYS 12 -8.487 -4.709 -0.612 103 HA CYS 12 HA CYS 12 -7.346 -3.569 -2.872 104 1HB CYS 12 2HB CYS 12 -8.666 -5.591 -2.969 105 2HB CYS 12 1HB CYS 12 -10.135 -4.723 -2.544 106 HA PRO 13 HA PRO 13 -10.649 -0.049 -3.033 107 1HB PRO 13 2HB PRO 13 -12.228 0.371 -0.832 108 2HB PRO 13 1HB PRO 13 -12.696 -0.749 -2.153 109 1HG PRO 13 1HG PRO 13 -11.305 -1.413 0.484 110 2HG PRO 13 2HG PRO 13 -12.775 -2.164 -0.226 111 1HD PRO 13 1HD PRO 13 -10.362 -3.312 -0.566 112 2HD PRO 13 2HD PRO 13 -11.534 -3.266 -1.927 113 H THR 14 H THR 14 -9.241 -0.869 0.099 114 HA THR 14 HA THR 14 -8.960 1.719 1.208 115 HB THR 14 HB THR 14 -7.251 -0.765 1.670 116 HG1 THR 14 HG1 THR 14 -8.760 -1.116 3.370 117 1HG2 THR 14 1HG2 THR 14 -7.699 1.640 3.490 118 2HG2 THR 14 3HG2 THR 14 -6.810 0.157 3.911 119 3HG2 THR 14 2HG2 THR 14 -6.182 1.239 2.650 120 H VAL 15 H VAL 15 -6.151 -0.227 0.192 121 HA VAL 15 HA VAL 15 -4.698 2.153 -0.661 122 HB VAL 15 HB VAL 15 -2.826 0.618 -1.053 123 1HG1 VAL 15 1HG1 VAL 15 -4.193 0.161 1.627 124 2HG1 VAL 15 3HG1 VAL 15 -2.479 -0.153 1.274 125 3HG1 VAL 15 2HG1 VAL 15 -3.110 1.507 1.202 126 1HG2 VAL 15 1HG2 VAL 15 -4.000 -1.386 -1.865 127 2HG2 VAL 15 3HG2 VAL 15 -2.953 -1.779 -0.485 128 3HG2 VAL 15 2HG2 VAL 15 -4.703 -1.637 -0.249 129 H GLU 16 H GLU 16 -7.026 1.674 -2.144 130 HA GLU 16 HA GLU 16 -6.414 0.611 -4.735 131 1HB GLU 16 2HB GLU 16 -8.727 0.857 -3.784 132 2HB GLU 16 1HB GLU 16 -8.594 2.599 -3.979 133 1HG GLU 16 2HG GLU 16 -8.392 2.368 -6.411 134 2HG GLU 16 1HG GLU 16 -8.367 0.597 -6.268 135 HA PRO 17 HA PRO 17 -5.816 5.146 -6.159 136 1HB PRO 17 2HB PRO 17 -5.561 7.189 -4.375 137 2HB PRO 17 1HB PRO 17 -7.168 6.571 -4.875 138 1HG PRO 17 1HG PRO 17 -5.550 5.847 -2.391 139 2HG PRO 17 2HG PRO 17 -7.265 6.357 -2.503 140 1HD PRO 17 1HD PRO 17 -6.577 3.732 -2.381 141 2HD PRO 17 2HD PRO 17 -7.961 4.295 -3.380 142 H TRP 18 H TRP 18 -4.215 4.651 -3.032 143 HA TRP 18 HA TRP 18 -1.911 6.203 -3.523 144 1HB TRP 18 2HB TRP 18 -2.210 3.889 -1.570 145 2HB TRP 18 1HB TRP 18 -0.976 5.168 -1.508 146 HD1 TRP 18 1HD TRP 18 -2.644 7.854 -1.901 147 HE1 TRP 18 1HE TRP 18 -4.459 8.604 -0.319 148 HE3 TRP 18 3HE TRP 18 -3.555 3.370 0.354 149 HZ2 TRP 18 2HZ TRP 18 -6.118 7.410 1.650 150 HZ3 TRP 18 3HZ TRP 18 -5.306 3.222 2.099 151 HH2 TRP 18 2HH TRP 18 -6.587 5.239 2.739 152 H ALA 19 H ALA 19 -2.479 2.758 -4.053 153 HA ALA 19 HA ALA 19 0.120 1.861 -4.595 154 1HB ALA 19 1HB ALA 19 -2.496 1.025 -5.936 155 2HB ALA 19 3HB ALA 19 -0.973 0.102 -5.979 156 3HB ALA 19 2HB ALA 19 -1.821 0.349 -4.434 157 H LYS 20 H LYS 20 -2.282 3.069 -6.913 158 HA LYS 20 HA LYS 20 -0.603 3.217 -9.203 159 1HB LYS 20 2HB LYS 20 -3.140 4.714 -8.441 160 2HB LYS 20 1HB LYS 20 -2.344 4.908 -10.005 161 1HG LYS 20 2HG LYS 20 -4.250 3.337 -10.115 162 2HG LYS 20 1HG LYS 20 -2.723 2.565 -10.559 163 1HD LYS 20 2HD LYS 20 -2.597 1.396 -8.458 164 2HD LYS 20 1HD LYS 20 -3.923 2.348 -7.776 165 1HE LYS 20 2HE LYS 20 -5.507 1.279 -9.355 166 2HE LYS 20 1HE LYS 20 -4.170 0.357 -10.084 167 1HZ LYS 20 1HZ LYS 20 -5.029 0.232 -7.248 168 2HZ LYS 20 3HZ LYS 20 -5.366 -0.931 -8.439 169 3HZ LYS 20 2HZ LYS 20 -3.763 -0.659 -7.947 170 H LYS 21 H LYS 21 -1.357 5.513 -6.659 171 HA LYS 21 HA LYS 21 0.308 7.666 -7.731 172 1HB LYS 21 2HB LYS 21 -1.176 7.344 -5.087 173 2HB LYS 21 1HB LYS 21 -0.377 8.825 -5.641 174 1HG LYS 21 2HG LYS 21 -1.910 9.036 -7.515 175 2HG LYS 21 1HG LYS 21 -2.639 7.464 -7.169 176 1HD LYS 21 2HD LYS 21 -4.104 9.271 -6.398 177 2HD LYS 21 1HD LYS 21 -3.521 8.320 -5.027 178 1HE LYS 21 2HE LYS 21 -3.482 10.724 -4.485 179 2HE LYS 21 1HE LYS 21 -1.828 10.072 -4.532 180 1HZ LYS 21 2HZ LYS 21 -1.601 10.908 -6.768 181 2HZ LYS 21 1HZ LYS 21 -3.179 11.535 -6.725 182 3HZ LYS 21 3HZ LYS 21 -1.987 12.165 -5.690 183 H CYS 22 H CYS 22 1.755 5.385 -7.457 184 HA CYS 22 HA CYS 22 3.969 6.126 -5.773 185 1HB CYS 22 2HB CYS 22 2.397 4.974 -4.129 186 2HB CYS 22 1HB CYS 22 2.527 3.509 -5.118 187 H SER 23 H SER 23 5.685 4.351 -5.946 188 HA SER 23 HA SER 23 5.550 2.948 -8.566 189 1HB SER 23 2HB SER 23 7.735 4.893 -7.680 190 2HB SER 23 1HB SER 23 7.783 3.896 -9.151 191 HG SER 23 HG SER 23 5.758 5.824 -8.541 192 H GLY 24 H GLY 24 7.746 1.836 -8.929 193 1HA GLY 24 2HA GLY 24 9.395 0.316 -8.230 194 2HA GLY 24 1HA GLY 24 8.900 0.565 -6.550 195 H ASP 25 H ASP 25 9.412 -1.838 -7.018 196 HA ASP 25 HA ASP 25 7.672 -3.598 -8.341 197 1HB ASP 25 2HB ASP 25 9.337 -4.091 -5.824 198 2HB ASP 25 1HB ASP 25 8.668 -5.348 -6.883 199 H ILE 26 H ILE 26 7.584 -2.408 -5.025 200 HA ILE 26 HA ILE 26 5.558 -4.083 -3.978 201 HB ILE 26 HB ILE 26 6.178 -1.210 -3.199 202 1HG1 ILE 26 2HG1 ILE 26 8.268 -2.461 -3.202 203 2HG1 ILE 26 1HG1 ILE 26 7.763 -2.081 -1.558 204 1HG2 ILE 26 1HG2 ILE 26 4.948 -3.492 -1.605 205 2HG2 ILE 26 3HG2 ILE 26 5.398 -1.900 -0.949 206 3HG2 ILE 26 2HG2 ILE 26 4.116 -2.026 -2.173 207 1HD1 ILE 26 2HD1 ILE 26 6.935 -4.412 -1.265 208 2HD1 ILE 26 1HD1 ILE 26 7.436 -4.793 -2.931 209 3HD1 ILE 26 3HD1 ILE 26 8.657 -4.381 -1.705 210 H ALA 27 H ALA 27 5.354 -0.797 -5.314 211 HA ALA 27 HA ALA 27 2.599 -0.329 -5.114 212 1HB ALA 27 1HB ALA 27 4.527 0.574 -7.304 213 2HB ALA 27 3HB ALA 27 2.931 1.285 -6.981 214 3HB ALA 27 2HB ALA 27 4.222 1.411 -5.766 215 H THR 28 H THR 28 4.422 -1.777 -7.768 216 HA THR 28 HA THR 28 2.303 -2.312 -9.561 217 HB THR 28 HB THR 28 4.940 -3.802 -9.174 218 HG1 THR 28 HG1 THR 28 4.242 -1.568 -10.811 219 1HG2 THR 28 1HG2 THR 28 3.154 -3.626 -11.645 220 2HG2 THR 28 3HG2 THR 28 4.755 -4.396 -11.566 221 3HG2 THR 28 2HG2 THR 28 3.398 -5.077 -10.644 222 H TYR 29 H TYR 29 3.648 -4.224 -6.915 223 HA TYR 29 HA TYR 29 2.406 -6.709 -7.554 224 1HB TYR 29 2HB TYR 29 4.386 -6.547 -6.111 225 2HB TYR 29 1HB TYR 29 3.459 -5.660 -4.895 226 HD1 TYR 29 1HD TYR 29 1.391 -6.877 -3.850 227 HD2 TYR 29 2HD TYR 29 4.526 -8.884 -5.995 228 HE1 TYR 29 1HE TYR 29 0.672 -9.023 -2.896 229 HE2 TYR 29 2HE TYR 29 3.817 -11.036 -5.005 230 HH TYR 29 HH TYR 29 0.988 -11.231 -2.824 231 H ILE 30 H ILE 30 1.611 -4.401 -4.960 232 HA ILE 30 HA ILE 30 -0.778 -5.652 -4.130 233 HB ILE 30 HB ILE 30 0.233 -2.821 -3.802 234 1HG1 ILE 30 2HG1 ILE 30 0.170 -5.265 -1.993 235 2HG1 ILE 30 1HG1 ILE 30 1.591 -4.546 -2.754 236 1HG2 ILE 30 1HG2 ILE 30 -2.196 -4.073 -2.445 237 2HG2 ILE 30 3HG2 ILE 30 -1.463 -2.507 -2.019 238 3HG2 ILE 30 2HG2 ILE 30 -2.220 -2.723 -3.608 239 1HD1 ILE 30 1HD1 ILE 30 -0.117 -3.208 -0.605 240 2HD1 ILE 30 3HD1 ILE 30 1.471 -3.963 -0.362 241 3HD1 ILE 30 2HD1 ILE 30 1.327 -2.517 -1.379 242 H LYS 31 H LYS 31 -0.253 -3.052 -6.449 243 HA LYS 31 HA LYS 31 -2.829 -2.365 -7.228 244 1HB LYS 31 2HB LYS 31 -0.825 -1.310 -8.122 245 2HB LYS 31 1HB LYS 31 -0.323 -2.799 -8.909 246 1HG LYS 31 2HG LYS 31 -2.829 -1.244 -9.648 247 2HG LYS 31 1HG LYS 31 -1.262 -1.000 -10.421 248 1HD LYS 31 2HD LYS 31 -3.001 -3.509 -10.553 249 2HD LYS 31 1HD LYS 31 -2.647 -2.367 -11.842 250 1HE LYS 31 2HE LYS 31 -0.318 -3.045 -11.944 251 2HE LYS 31 1HE LYS 31 -0.507 -4.087 -10.515 252 1HZ LYS 31 1HZ LYS 31 -1.945 -4.405 -13.081 253 2HZ LYS 31 3HZ LYS 31 -0.621 -5.336 -12.558 254 3HZ LYS 31 2HZ LYS 31 -2.094 -5.402 -11.714 255 H ARG 32 H ARG 32 -0.886 -5.114 -8.350 256 HA ARG 32 HA ARG 32 -2.804 -6.214 -10.140 257 1HB ARG 32 2HB ARG 32 -0.341 -6.697 -10.148 258 2HB ARG 32 1HB ARG 32 -0.564 -7.683 -8.694 259 1HG ARG 32 2HG ARG 32 -2.096 -9.184 -9.925 260 2HG ARG 32 1HG ARG 32 -1.910 -8.190 -11.382 261 1HD ARG 32 2HD ARG 32 0.539 -8.718 -11.393 262 2HD ARG 32 1HD ARG 32 0.292 -9.775 -9.983 263 HE ARG 32 HE ARG 32 -1.519 -10.514 -12.056 264 1HH1 ARG 32 2HH2 ARG 32 1.899 -10.586 -11.265 265 2HH1 ARG 32 1HH2 ARG 32 2.215 -11.994 -12.223 266 1HH2 ARG 32 2HH1 ARG 32 -1.093 -12.373 -13.293 267 2HH2 ARG 32 1HH1 ARG 32 0.515 -13.007 -13.373 268 H GLU 33 H GLU 33 -2.132 -6.897 -6.709 269 HA GLU 33 HA GLU 33 -3.687 -9.211 -6.365 270 1HB GLU 33 2HB GLU 33 -3.435 -6.967 -4.317 271 2HB GLU 33 1HB GLU 33 -3.788 -8.666 -4.003 272 1HG GLU 33 2HG GLU 33 -1.148 -7.512 -4.972 273 2HG GLU 33 1HG GLU 33 -1.492 -8.166 -3.371 274 H CYS 34 H CYS 34 -4.613 -5.849 -5.854 275 HA CYS 34 HA CYS 34 -7.370 -6.291 -5.258 276 1HB CYS 34 2HB CYS 34 -6.157 -4.336 -4.504 277 2HB CYS 34 1HB CYS 34 -5.769 -3.868 -6.157 278 H GLY 35 H GLY 35 -5.810 -4.930 -8.140 279 1HA GLY 35 2HA GLY 35 -8.169 -4.622 -9.703 280 2HA GLY 35 1HA GLY 35 -6.510 -4.579 -10.315 281 H LYS 36 H LYS 36 -5.450 -6.814 -10.339 282 HA LYS 36 HA LYS 36 -6.986 -8.570 -12.053 283 1HB LYS 36 2HB LYS 36 -4.462 -8.012 -12.178 284 2HB LYS 36 1HB LYS 36 -4.249 -9.172 -10.867 285 1HG LYS 36 2HG LYS 36 -5.499 -9.808 -13.570 286 2HG LYS 36 1HG LYS 36 -3.814 -10.107 -13.150 287 1HD LYS 36 2HD LYS 36 -6.203 -11.416 -11.774 288 2HD LYS 36 1HD LYS 36 -5.252 -12.143 -13.065 289 1HE LYS 36 2HE LYS 36 -4.063 -11.302 -10.382 290 2HE LYS 36 1HE LYS 36 -4.615 -12.948 -10.762 291 1HZ LYS 36 1HZ LYS 36 -2.550 -11.419 -12.234 292 2HZ LYS 36 3HZ LYS 36 -2.255 -12.670 -11.125 293 3HZ LYS 36 2HZ LYS 36 -3.058 -13.001 -12.585 294 H LEU 37 H LEU 37 -8.676 -9.105 -10.668 295 HA LEU 37 HA LEU 37 -8.402 -11.609 -9.321 296 1HB LEU 37 2HB LEU 37 -7.487 -10.120 -7.549 297 2HB LEU 37 1HB LEU 37 -8.967 -9.171 -7.571 298 HG LEU 37 HG LEU 37 -8.660 -10.769 -5.661 299 1HD1 LEU 37 2HD1 LEU 37 -10.889 -9.887 -6.123 300 2HD1 LEU 37 1HD1 LEU 37 -11.208 -11.201 -7.277 301 3HD1 LEU 37 3HD1 LEU 37 -10.987 -11.568 -5.561 302 1HD2 LEU 37 1HD2 LEU 37 -7.682 -12.673 -6.788 303 2HD2 LEU 37 3HD2 LEU 37 -9.182 -13.161 -5.971 304 3HD2 LEU 37 2HD2 LEU 37 -9.170 -12.926 -7.733 305 1H TRP 1 2H TRP 1 -6.830 0.876 12.105 306 2H TRP 1 1H TRP 1 -6.338 -0.064 10.780 307 3H TRP 1 3H TRP 1 -6.910 1.516 10.532 308 HA TRP 1 HA TRP 1 -9.061 0.895 11.362 309 1HB TRP 1 2HB TRP 1 -9.753 -0.481 9.408 310 2HB TRP 1 1HB TRP 1 -8.744 0.909 8.978 311 HD1 TRP 1 1HD TRP 1 -8.229 -3.004 9.595 312 HE1 TRP 1 1HE TRP 1 -6.362 -3.818 8.107 313 HE3 TRP 1 3HE TRP 1 -6.946 1.478 7.500 314 HZ2 TRP 1 2HZ TRP 1 -4.633 -2.701 6.168 315 HZ3 TRP 1 3HZ TRP 1 -5.152 1.539 5.796 316 HH2 TRP 1 2HH TRP 1 -3.998 -0.548 5.132 317 H SER 2 H SER 2 -6.740 -1.731 11.418 318 HA SER 2 HA SER 2 -8.309 -3.072 13.531 319 1HB SER 2 2HB SER 2 -9.040 -4.119 11.369 320 2HB SER 2 1HB SER 2 -7.341 -4.492 11.003 321 HG SER 2 HG SER 2 -8.439 -6.284 11.972 322 H THR 3 H THR 3 -7.085 -4.699 14.639 323 HA THR 3 HA THR 3 -4.329 -4.016 15.106 324 HB THR 3 HB THR 3 -5.986 -6.409 16.019 325 HG1 THR 3 HG1 THR 3 -5.348 -3.929 17.278 326 1HG2 THR 3 1HG2 THR 3 -3.338 -5.357 17.123 327 2HG2 THR 3 3HG2 THR 3 -4.321 -6.658 17.835 328 3HG2 THR 3 2HG2 THR 3 -3.557 -6.892 16.248 329 H ILE 4 H ILE 4 -5.871 -6.985 13.882 330 HA ILE 4 HA ILE 4 -3.411 -8.186 13.021 331 HB ILE 4 HB ILE 4 -6.318 -8.845 12.484 332 1HG1 ILE 4 2HG1 ILE 4 -5.837 -10.873 13.866 333 2HG1 ILE 4 1HG1 ILE 4 -4.234 -10.221 14.215 334 1HG2 ILE 4 1HG2 ILE 4 -3.898 -10.451 11.579 335 2HG2 ILE 4 3HG2 ILE 4 -5.583 -11.016 11.539 336 3HG2 ILE 4 2HG2 ILE 4 -5.086 -9.644 10.532 337 1HD1 ILE 4 1HD1 ILE 4 -6.877 -8.908 15.001 338 2HD1 ILE 4 3HD1 ILE 4 -5.811 -9.841 16.078 339 3HD1 ILE 4 2HD1 ILE 4 -5.248 -8.305 15.403 340 H VAL 5 H VAL 5 -6.163 -6.907 11.140 341 HA VAL 5 HA VAL 5 -5.105 -7.545 8.613 342 HB VAL 5 HB VAL 5 -7.066 -5.312 9.228 343 1HG1 VAL 5 2HG1 VAL 5 -6.254 -5.240 6.913 344 2HG1 VAL 5 1HG1 VAL 5 -6.677 -6.952 6.696 345 3HG1 VAL 5 3HG1 VAL 5 -7.956 -5.746 6.969 346 1HG2 VAL 5 2HG2 VAL 5 -7.660 -8.264 8.788 347 2HG2 VAL 5 1HG2 VAL 5 -7.865 -7.362 10.306 348 3HG2 VAL 5 3HG2 VAL 5 -8.872 -6.967 8.897 349 H LYS 6 H LYS 6 -5.074 -4.393 10.286 350 HA LYS 6 HA LYS 6 -3.802 -2.935 8.217 351 1HB LYS 6 2HB LYS 6 -4.990 -1.945 10.217 352 2HB LYS 6 1HB LYS 6 -3.580 -2.393 11.197 353 1HG LYS 6 2HG LYS 6 -2.132 -0.983 9.742 354 2HG LYS 6 1HG LYS 6 -3.553 -0.516 8.797 355 1HD LYS 6 2HD LYS 6 -2.983 1.259 10.368 356 2HD LYS 6 1HD LYS 6 -4.543 0.550 10.802 357 1HE LYS 6 2HE LYS 6 -3.173 0.983 12.814 358 2HE LYS 6 1HE LYS 6 -3.458 -0.762 12.616 359 1HZ LYS 6 2HZ LYS 6 -1.293 -0.943 11.575 360 2HZ LYS 6 1HZ LYS 6 -1.029 0.720 11.792 361 3HZ LYS 6 3HZ LYS 6 -1.168 -0.299 13.143 362 H LEU 7 H LEU 7 -2.411 -4.446 11.120 363 HA LEU 7 HA LEU 7 0.289 -3.763 10.569 364 1HB LEU 7 2HB LEU 7 -0.838 -6.018 12.266 365 2HB LEU 7 1HB LEU 7 0.863 -5.536 12.236 366 HG LEU 7 HG LEU 7 -1.477 -3.799 13.109 367 1HD1 LEU 7 2HD1 LEU 7 -0.945 -5.540 14.756 368 2HD1 LEU 7 1HD1 LEU 7 0.768 -5.062 14.736 369 3HD1 LEU 7 3HD1 LEU 7 -0.462 -3.941 15.367 370 1HD2 LEU 7 2HD2 LEU 7 1.487 -3.111 13.085 371 2HD2 LEU 7 1HD2 LEU 7 0.222 -2.376 12.074 372 3HD2 LEU 7 3HD2 LEU 7 0.202 -2.136 13.832 373 H THR 8 H THR 8 -1.652 -6.384 9.347 374 HA THR 8 HA THR 8 0.448 -8.111 8.470 375 HB THR 8 HB THR 8 -2.410 -7.724 7.504 376 HG1 THR 8 HG1 THR 8 -1.968 -8.602 9.640 377 1HG2 THR 8 1HG2 THR 8 -0.482 -9.955 6.721 378 2HG2 THR 8 3HG2 THR 8 -2.221 -9.903 6.353 379 3HG2 THR 8 2HG2 THR 8 -1.126 -8.705 5.631 380 H ILE 9 H ILE 9 -1.446 -5.675 6.700 381 HA ILE 9 HA ILE 9 0.115 -5.908 4.293 382 HB ILE 9 HB ILE 9 -2.263 -5.316 4.288 383 1HG1 ILE 9 2HG1 ILE 9 -2.204 -3.470 2.631 384 2HG1 ILE 9 1HG1 ILE 9 -0.509 -3.185 3.032 385 1HG2 ILE 9 1HG2 ILE 9 -1.451 -2.654 5.513 386 2HG2 ILE 9 3HG2 ILE 9 -3.044 -3.038 4.831 387 3HG2 ILE 9 2HG2 ILE 9 -2.459 -3.918 6.259 388 1HD1 ILE 9 1HD1 ILE 9 -1.638 -5.770 1.871 389 2HD1 ILE 9 3HD1 ILE 9 -0.728 -4.535 0.975 390 3HD1 ILE 9 2HD1 ILE 9 0.074 -5.470 2.253 391 H CYS 10 H CYS 10 0.175 -3.785 7.042 392 HA CYS 10 HA CYS 10 1.392 -1.499 6.190 393 1HB CYS 10 2HB CYS 10 1.349 -2.946 8.792 394 2HB CYS 10 1HB CYS 10 2.521 -1.627 8.618 395 HA PRO 11 HA PRO 11 5.941 -3.115 6.962 396 1HB PRO 11 2HB PRO 11 6.303 -5.786 6.222 397 2HB PRO 11 1HB PRO 11 6.105 -5.214 7.907 398 1HG PRO 11 1HG PRO 11 3.980 -6.282 6.002 399 2HG PRO 11 2HG PRO 11 4.295 -6.743 7.710 400 1HD PRO 11 1HD PRO 11 2.347 -5.000 7.190 401 2HD PRO 11 2HD PRO 11 3.476 -4.641 8.540 402 H THR 12 H THR 12 4.034 -4.838 4.512 403 HA THR 12 HA THR 12 5.750 -4.509 2.284 404 HB THR 12 HB THR 12 2.695 -4.579 2.279 405 HG1 THR 12 HG1 THR 12 4.620 -6.690 2.218 406 1HG2 THR 12 1HG2 THR 12 4.709 -5.391 0.136 407 2HG2 THR 12 3HG2 THR 12 2.945 -5.600 0.043 408 3HG2 THR 12 2HG2 THR 12 3.645 -3.966 0.076 409 H LEU 13 H LEU 13 3.118 -2.482 3.524 410 HA LEU 13 HA LEU 13 3.167 -0.454 1.549 411 1HB LEU 13 2HB LEU 13 2.333 -0.249 4.473 412 2HB LEU 13 1HB LEU 13 1.981 0.936 3.216 413 HG LEU 13 HG LEU 13 1.017 -1.934 3.266 414 1HD1 LEU 13 2HD1 LEU 13 -0.115 -0.589 4.961 415 2HD1 LEU 13 1HD1 LEU 13 -0.505 0.656 3.752 416 3HD1 LEU 13 3HD1 LEU 13 -1.238 -0.960 3.634 417 1HD2 LEU 13 2HD2 LEU 13 0.376 0.264 1.261 418 2HD2 LEU 13 1HD2 LEU 13 1.312 -1.215 0.947 419 3HD2 LEU 13 3HD2 LEU 13 -0.416 -1.327 1.335 420 H LYS 14 H LYS 14 5.201 -0.902 4.376 421 HA LYS 14 HA LYS 14 6.375 1.711 4.428 422 1HB LYS 14 2HB LYS 14 7.612 -0.950 5.254 423 2HB LYS 14 1HB LYS 14 8.258 0.645 5.636 424 1HG LYS 14 2HG LYS 14 5.605 -0.491 6.608 425 2HG LYS 14 1HG LYS 14 7.080 -0.323 7.560 426 1HD LYS 14 2HD LYS 14 6.936 2.162 7.316 427 2HD LYS 14 1HD LYS 14 5.431 1.967 6.398 428 1HE LYS 14 2HE LYS 14 4.336 0.933 8.354 429 2HE LYS 14 1HE LYS 14 5.837 1.080 9.296 430 1HZ LYS 14 2HZ LYS 14 5.721 3.473 9.000 431 2HZ LYS 14 1HZ LYS 14 4.279 3.309 8.120 432 3HZ LYS 14 3HZ LYS 14 4.324 2.879 9.761 433 H SER 15 H SER 15 7.324 -1.329 2.879 434 HA SER 15 HA SER 15 9.607 -0.460 1.480 435 1HB SER 15 2HB SER 15 7.577 -2.563 0.603 436 2HB SER 15 1HB SER 15 9.248 -2.401 0.023 437 HG SER 15 HG SER 15 8.467 -2.907 2.727 438 H MET 16 H MET 16 6.195 -0.368 0.574 439 HA MET 16 HA MET 16 6.374 0.684 -2.040 440 1HB MET 16 2HB MET 16 4.277 -0.175 -1.014 441 2HB MET 16 1HB MET 16 4.260 1.184 0.110 442 1HG MET 16 2HG MET 16 4.035 2.756 -1.776 443 2HG MET 16 1HG MET 16 4.023 1.398 -2.915 444 1HE MET 16 2HE MET 16 2.073 -0.378 -3.084 445 2HE MET 16 1HE MET 16 2.271 -0.766 -1.358 446 3HE MET 16 3HE MET 16 0.653 -0.405 -2.011 447 H ALA 17 H ALA 17 6.139 2.292 1.090 448 HA ALA 17 HA ALA 17 5.921 4.970 0.297 449 1HB ALA 17 2HB ALA 17 5.476 4.199 2.589 450 2HB ALA 17 1HB ALA 17 7.195 3.812 2.819 451 3HB ALA 17 3HB ALA 17 6.688 5.497 2.608 452 H LYS 18 H LYS 18 8.772 2.959 0.626 453 HA LYS 18 HA LYS 18 10.874 4.743 0.751 454 1HB LYS 18 2HB LYS 18 10.700 2.218 -0.945 455 2HB LYS 18 1HB LYS 18 12.198 3.068 -0.544 456 1HG LYS 18 2HG LYS 18 11.797 2.662 1.868 457 2HG LYS 18 1HG LYS 18 10.299 1.802 1.474 458 1HD LYS 18 2HD LYS 18 11.572 0.098 0.230 459 2HD LYS 18 1HD LYS 18 13.082 0.963 0.551 460 1HE LYS 18 2HE LYS 18 11.276 -0.270 2.689 461 2HE LYS 18 1HE LYS 18 12.782 -0.987 2.072 462 1HZ LYS 18 2HZ LYS 18 13.967 0.956 2.836 463 2HZ LYS 18 1HZ LYS 18 12.527 1.639 3.418 464 3HZ LYS 18 3HZ LYS 18 13.135 0.215 4.118 465 H LYS 19 H LYS 19 8.980 3.908 -2.118 466 HA LYS 19 HA LYS 19 10.059 6.282 -3.519 467 1HB LYS 19 2HB LYS 19 11.454 4.266 -4.130 468 2HB LYS 19 1HB LYS 19 9.995 3.504 -4.774 469 1HG LYS 19 2HG LYS 19 9.768 5.477 -6.369 470 2HG LYS 19 1HG LYS 19 11.324 6.064 -5.772 471 1HD LYS 19 2HD LYS 19 11.669 4.889 -7.867 472 2HD LYS 19 1HD LYS 19 12.399 3.946 -6.556 473 1HE LYS 19 2HE LYS 19 10.429 2.429 -6.541 474 2HE LYS 19 1HE LYS 19 9.674 3.399 -7.828 475 1HZ LYS 19 2HZ LYS 19 11.537 2.894 -9.245 476 2HZ LYS 19 1HZ LYS 19 12.265 1.973 -8.018 477 3HZ LYS 19 3HZ LYS 19 10.794 1.466 -8.704 478 H CYS 20 H CYS 20 7.740 6.631 -2.593 479 HA CYS 20 HA CYS 20 5.761 5.991 -4.699 480 1HB CYS 20 2HB CYS 20 5.457 7.324 -1.995 481 2HB CYS 20 1HB CYS 20 4.155 7.263 -3.189 482 H GLU 21 H GLU 21 4.242 7.751 -5.218 483 HA GLU 21 HA GLU 21 5.762 9.924 -6.497 484 1HB GLU 21 2HB GLU 21 2.845 9.048 -6.753 485 2HB GLU 21 1HB GLU 21 3.682 10.201 -7.805 486 1HG GLU 21 2HG GLU 21 5.163 8.464 -8.654 487 2HG GLU 21 1HG GLU 21 4.565 7.292 -7.475 488 H GLY 22 H GLY 22 5.167 12.070 -6.338 489 1HA GLY 22 2HA GLY 22 4.609 14.049 -5.293 490 2HA GLY 22 1HA GLY 22 3.137 13.232 -4.747 491 H SER 23 H SER 23 3.054 12.336 -2.731 492 HA SER 23 HA SER 23 5.294 11.938 -0.979 493 1HB SER 23 2HB SER 23 4.694 13.653 0.733 494 2HB SER 23 1HB SER 23 5.202 14.406 -0.791 495 HG SER 23 HG SER 23 2.497 13.971 0.038 496 H ILE 24 H ILE 24 3.113 10.465 -1.975 497 HA ILE 24 HA ILE 24 1.012 10.106 -0.066 498 HB ILE 24 HB ILE 24 2.125 8.267 -2.211 499 1HG1 ILE 24 2HG1 ILE 24 1.284 10.307 -3.183 500 2HG1 ILE 24 1HG1 ILE 24 0.165 8.987 -3.542 501 1HG2 ILE 24 1HG2 ILE 24 -0.489 7.977 -0.680 502 2HG2 ILE 24 3HG2 ILE 24 -0.018 7.036 -2.116 503 3HG2 ILE 24 2HG2 ILE 24 0.913 6.883 -0.611 504 1HD1 ILE 24 1HD1 ILE 24 -0.234 11.106 -1.377 505 2HD1 ILE 24 3HD1 ILE 24 -1.050 11.060 -2.949 506 3HD1 ILE 24 2HD1 ILE 24 -1.363 9.782 -1.750 507 H ALA 25 H ALA 25 4.159 8.655 -0.491 508 HA ALA 25 HA ALA 25 4.315 6.521 1.195 509 1HB ALA 25 1HB ALA 25 6.271 8.863 0.994 510 2HB ALA 25 3HB ALA 25 6.671 7.256 1.638 511 3HB ALA 25 2HB ALA 25 6.220 7.442 -0.072 512 H THR 26 H THR 26 4.495 9.916 2.202 513 HA THR 26 HA THR 26 5.000 9.558 4.956 514 HB THR 26 HB THR 26 3.498 11.826 3.574 515 HG1 THR 26 HG1 THR 26 6.280 11.455 4.109 516 1HG2 THR 26 1HG2 THR 26 5.053 11.818 6.207 517 2HG2 THR 26 3HG2 THR 26 4.319 13.242 5.431 518 3HG2 THR 26 2HG2 THR 26 3.285 11.938 6.054 519 H MET 27 H MET 27 1.920 10.068 3.259 520 HA MET 27 HA MET 27 0.173 10.055 5.470 521 1HB MET 27 2HB MET 27 -0.237 9.261 2.564 522 2HB MET 27 1HB MET 27 -1.553 9.262 3.741 523 1HG MET 27 2HG MET 27 -1.554 11.296 2.370 524 2HG MET 27 1HG MET 27 -1.336 11.656 4.084 525 1HE MET 27 1HE MET 27 1.253 11.971 5.125 526 2HE MET 27 3HE MET 27 1.956 13.424 4.379 527 3HE MET 27 2HE MET 27 0.241 13.404 4.847 528 H ILE 28 H ILE 28 0.987 7.387 3.281 529 HA ILE 28 HA ILE 28 -0.456 5.298 4.437 530 HB ILE 28 HB ILE 28 2.241 5.297 3.039 531 1HG1 ILE 28 2HG1 ILE 28 0.485 6.233 1.646 532 2HG1 ILE 28 1HG1 ILE 28 1.019 4.672 1.015 533 1HG2 ILE 28 1HG2 ILE 28 0.445 2.901 3.560 534 2HG2 ILE 28 3HG2 ILE 28 1.866 2.917 2.490 535 3HG2 ILE 28 2HG2 ILE 28 2.066 3.185 4.234 536 1HD1 ILE 28 2HD1 ILE 28 -1.005 3.590 1.992 537 2HD1 ILE 28 1HD1 ILE 28 -1.541 5.170 2.613 538 3HD1 ILE 28 3HD1 ILE 28 -1.422 4.894 0.862 539 H LYS 29 H LYS 29 2.831 6.347 5.152 540 HA LYS 29 HA LYS 29 3.599 4.414 7.038 541 1HB LYS 29 2HB LYS 29 4.980 6.197 5.856 542 2HB LYS 29 1HB LYS 29 4.382 7.365 7.018 543 1HG LYS 29 2HG LYS 29 5.996 4.864 7.680 544 2HG LYS 29 1HG LYS 29 6.681 6.470 7.475 545 1HD LYS 29 2HD LYS 29 4.728 5.708 9.680 546 2HD LYS 29 1HD LYS 29 6.475 5.735 9.842 547 1HE LYS 29 2HE LYS 29 5.672 7.770 10.815 548 2HE LYS 29 1HE LYS 29 6.440 8.207 9.276 549 1HZ LYS 29 1HZ LYS 29 3.537 7.819 9.697 550 2HZ LYS 29 3HZ LYS 29 4.332 9.317 9.613 551 3HZ LYS 29 2HZ LYS 29 4.285 8.306 8.253 552 H LYS 30 H LYS 30 1.988 7.532 7.473 553 HA LYS 30 HA LYS 30 1.864 7.698 10.261 554 1HB LYS 30 2HB LYS 30 1.314 9.530 8.667 555 2HB LYS 30 1HB LYS 30 -0.204 8.709 8.281 556 1HG LYS 30 2HG LYS 30 -0.548 10.537 9.902 557 2HG LYS 30 1HG LYS 30 -1.001 8.968 10.574 558 1HD LYS 30 2HD LYS 30 0.198 10.343 12.232 559 2HD LYS 30 1HD LYS 30 1.101 8.869 11.857 560 1HE LYS 30 2HE LYS 30 2.595 10.180 10.344 561 2HE LYS 30 1HE LYS 30 1.686 11.656 10.742 562 1HZ LYS 30 1HZ LYS 30 3.137 9.930 12.665 563 2HZ LYS 30 3HZ LYS 30 3.666 11.435 12.082 564 3HZ LYS 30 2HZ LYS 30 2.273 11.341 13.047 565 H LYS 31 H LYS 31 -0.453 6.245 8.018 566 HA LYS 31 HA LYS 31 -2.537 5.533 9.747 567 1HB LYS 31 2HB LYS 31 -1.488 3.935 7.365 568 2HB LYS 31 1HB LYS 31 -3.093 3.789 8.089 569 1HG LYS 31 2HG LYS 31 -3.688 6.042 7.384 570 2HG LYS 31 1HG LYS 31 -2.044 6.339 6.799 571 1HD LYS 31 2HD LYS 31 -2.349 4.474 5.134 572 2HD LYS 31 1HD LYS 31 -4.024 4.303 5.684 573 1HE LYS 31 2HE LYS 31 -3.923 5.613 3.610 574 2HE LYS 31 1HE LYS 31 -4.502 6.637 4.944 575 1HZ LYS 31 2HZ LYS 31 -2.260 7.480 5.189 576 2HZ LYS 31 1HZ LYS 31 -1.729 6.511 3.902 577 3HZ LYS 31 3HZ LYS 31 -2.847 7.758 3.621 578 H CYS 32 H CYS 32 0.286 3.646 8.777 579 HA CYS 32 HA CYS 32 -0.224 1.293 10.237 580 1HB CYS 32 2HB CYS 32 2.325 2.510 9.140 581 2HB CYS 32 1HB CYS 32 2.291 0.924 9.938 582 H ASP 33 H ASP 33 1.372 4.272 11.270 583 HA ASP 33 HA ASP 33 2.450 3.278 13.722 584 1HB ASP 33 2HB ASP 33 1.446 6.107 13.181 585 2HB ASP 33 1HB ASP 33 2.609 5.608 14.421 586 H LYS 34 H LYS 34 1.703 4.160 15.861 587 HA LYS 34 HA LYS 34 -1.116 4.514 16.363 588 1HB LYS 34 2HB LYS 34 -0.216 1.832 15.998 589 2HB LYS 34 1HB LYS 34 -0.403 2.025 17.739 590 1HG LYS 34 2HG LYS 34 -2.541 2.611 15.651 591 2HG LYS 34 1HG LYS 34 -2.452 1.156 16.657 592 1HD LYS 34 2HD LYS 34 -2.735 2.572 18.699 593 2HD LYS 34 1HD LYS 34 -2.879 4.004 17.669 594 1HE LYS 34 2HE LYS 34 -4.780 1.616 17.624 595 2HE LYS 34 1HE LYS 34 -5.101 3.180 18.405 596 1HZ LYS 34 2HZ LYS 34 -4.869 4.251 16.272 597 2HZ LYS 34 1HZ LYS 34 -4.560 2.758 15.524 598 3HZ LYS 34 3HZ LYS 34 -6.080 3.063 16.218 No H/Q in entry = 598 Start of MODEL 5 Raw file had 604 H/Q atoms Start of MODEL 5 1 1H GLY 1 1H GLY 1 0.794 -17.571 0.173 2 2H GLY 1 3H GLY 1 1.618 -18.273 -1.136 3 3H GLY 1 2H GLY 1 2.328 -18.260 0.409 4 1HA GLY 1 2HA GLY 1 3.329 -16.608 -1.011 5 2HA GLY 1 1HA GLY 1 1.726 -15.888 -1.255 6 H VAL 2 H VAL 2 3.325 -14.139 -0.442 7 HA VAL 2 HA VAL 2 3.965 -13.878 2.304 8 HB VAL 2 HB VAL 2 4.992 -12.552 0.526 9 1HG1 VAL 2 2HG1 VAL 2 3.084 -12.087 -0.927 10 2HG1 VAL 2 1HG1 VAL 2 2.369 -11.024 0.308 11 3HG1 VAL 2 3HG1 VAL 2 3.906 -10.579 -0.462 12 1HG2 VAL 2 1HG2 VAL 2 5.199 -11.746 2.805 13 2HG2 VAL 2 3HG2 VAL 2 5.069 -10.369 1.687 14 3HG2 VAL 2 2HG2 VAL 2 3.668 -10.852 2.671 15 H ILE 3 H ILE 3 1.160 -12.791 0.462 16 HA ILE 3 HA ILE 3 -0.432 -12.585 2.957 17 HB ILE 3 HB ILE 3 -0.232 -10.514 0.734 18 1HG1 ILE 3 2HG1 ILE 3 0.418 -10.299 3.696 19 2HG1 ILE 3 1HG1 ILE 3 1.585 -10.362 2.369 20 1HG2 ILE 3 2HG2 ILE 3 -2.591 -10.748 1.384 21 2HG2 ILE 3 1HG2 ILE 3 -2.150 -10.541 3.094 22 3HG2 ILE 3 3HG2 ILE 3 -1.945 -9.197 1.947 23 1HD1 ILE 3 2HD1 ILE 3 0.736 -8.201 1.496 24 2HD1 ILE 3 1HD1 ILE 3 -0.430 -8.117 2.840 25 3HD1 ILE 3 3HD1 ILE 3 1.314 -8.057 3.172 26 HA PRO 4 HA PRO 4 -3.164 -14.892 0.235 27 1HB PRO 4 2HB PRO 4 -5.289 -15.212 1.880 28 2HB PRO 4 1HB PRO 4 -3.706 -15.957 2.284 29 1HG PRO 4 1HG PRO 4 -4.848 -13.296 3.243 30 2HG PRO 4 2HG PRO 4 -4.207 -14.649 4.239 31 1HD PRO 4 1HD PRO 4 -2.634 -12.519 3.551 32 2HD PRO 4 2HD PRO 4 -1.963 -14.183 3.643 33 H LYS 5 H LYS 5 -5.287 -14.773 -0.720 34 HA LYS 5 HA LYS 5 -5.795 -12.318 -1.974 35 1HB LYS 5 2HB LYS 5 -6.383 -14.608 -2.834 36 2HB LYS 5 1HB LYS 5 -7.727 -14.654 -1.681 37 1HG LYS 5 2HG LYS 5 -8.766 -12.699 -2.779 38 2HG LYS 5 1HG LYS 5 -7.388 -12.563 -3.879 39 1HD LYS 5 2HD LYS 5 -9.234 -13.632 -5.050 40 2HD LYS 5 1HD LYS 5 -7.925 -14.799 -4.829 41 1HE LYS 5 2HE LYS 5 -10.092 -15.870 -4.422 42 2HE LYS 5 1HE LYS 5 -9.163 -15.811 -2.908 43 1HZ LYS 5 1HZ LYS 5 -11.280 -13.905 -3.726 44 2HZ LYS 5 3HZ LYS 5 -11.444 -15.146 -2.579 45 3HZ LYS 5 2HZ LYS 5 -10.391 -13.848 -2.281 46 H LYS 6 H LYS 6 -7.503 -13.870 0.706 47 HA LYS 6 HA LYS 6 -9.683 -12.187 1.071 48 1HB LYS 6 2HB LYS 6 -9.330 -14.271 2.327 49 2HB LYS 6 1HB LYS 6 -7.968 -13.544 3.188 50 1HG LYS 6 2HG LYS 6 -9.979 -13.576 4.598 51 2HG LYS 6 1HG LYS 6 -9.480 -11.913 4.262 52 1HD LYS 6 2HD LYS 6 -11.235 -11.744 2.501 53 2HD LYS 6 1HD LYS 6 -11.734 -13.406 2.844 54 1HE LYS 6 2HE LYS 6 -11.849 -11.079 4.825 55 2HE LYS 6 1HE LYS 6 -13.233 -11.741 3.927 56 1HZ LYS 6 2HZ LYS 6 -12.859 -13.862 4.983 57 2HZ LYS 6 1HZ LYS 6 -11.535 -13.234 5.840 58 3HZ LYS 6 3HZ LYS 6 -13.100 -12.647 6.142 59 H ILE 7 H ILE 7 -6.460 -11.826 2.544 60 HA ILE 7 HA ILE 7 -6.936 -9.402 3.916 61 HB ILE 7 HB ILE 7 -4.390 -10.594 2.797 62 1HG1 ILE 7 2HG1 ILE 7 -5.474 -11.930 4.546 63 2HG1 ILE 7 1HG1 ILE 7 -3.905 -11.301 5.064 64 1HG2 ILE 7 1HG2 ILE 7 -4.613 -8.194 4.658 65 2HG2 ILE 7 3HG2 ILE 7 -3.112 -9.066 4.290 66 3HG2 ILE 7 2HG2 ILE 7 -3.972 -8.201 3.000 67 1HD1 ILE 7 1HD1 ILE 7 -6.632 -10.172 5.860 68 2HD1 ILE 7 3HD1 ILE 7 -5.574 -11.168 6.880 69 3HD1 ILE 7 2HD1 ILE 7 -5.055 -9.541 6.393 70 H TRP 8 H TRP 8 -5.601 -9.932 0.651 71 HA TRP 8 HA TRP 8 -5.084 -7.266 -0.035 72 1HB TRP 8 2HB TRP 8 -5.885 -9.590 -1.815 73 2HB TRP 8 1HB TRP 8 -5.391 -7.999 -2.435 74 HD1 TRP 8 1HD TRP 8 -3.842 -11.305 -1.391 75 HE1 TRP 8 1HE TRP 8 -1.350 -11.112 -1.074 76 HE3 TRP 8 3HE TRP 8 -3.471 -6.211 -1.542 77 HZ2 TRP 8 2HZ TRP 8 0.568 -9.033 -0.941 78 HZ3 TRP 8 3HZ TRP 8 -1.235 -5.167 -1.367 79 HH2 TRP 8 2HH TRP 8 0.775 -6.573 -1.064 80 H GLU 9 H GLU 9 -8.096 -9.072 -0.338 81 HA GLU 9 HA GLU 9 -9.661 -7.160 -1.724 82 1HB GLU 9 2HB GLU 9 -10.449 -9.296 0.304 83 2HB GLU 9 1HB GLU 9 -11.604 -8.381 -0.678 84 1HG GLU 9 2HG GLU 9 -10.764 -9.328 -2.714 85 2HG GLU 9 1HG GLU 9 -9.375 -10.070 -1.905 86 H THR 10 H THR 10 -9.268 -7.759 1.745 87 HA THR 10 HA THR 10 -11.074 -5.812 2.725 88 HB THR 10 HB THR 10 -8.545 -6.908 4.034 89 HG1 THR 10 HG1 THR 10 -10.060 -8.518 3.349 90 1HG2 THR 10 1HG2 THR 10 -11.056 -5.703 5.296 91 2HG2 THR 10 3HG2 THR 10 -9.701 -6.440 6.180 92 3HG2 THR 10 2HG2 THR 10 -9.449 -4.944 5.253 93 H VAL 11 H VAL 11 -7.584 -5.642 2.147 94 HA VAL 11 HA VAL 11 -7.288 -2.953 3.121 95 HB VAL 11 HB VAL 11 -5.010 -3.064 2.351 96 1HG1 VAL 11 1HG1 VAL 11 -5.905 -5.638 3.692 97 2HG1 VAL 11 3HG1 VAL 11 -4.236 -5.033 3.645 98 3HG1 VAL 11 2HG1 VAL 11 -5.495 -4.099 4.483 99 1HG2 VAL 11 2HG2 VAL 11 -5.700 -5.688 1.008 100 2HG2 VAL 11 1HG2 VAL 11 -5.231 -4.176 0.193 101 3HG2 VAL 11 3HG2 VAL 11 -4.058 -5.040 1.213 102 H CYS 12 H CYS 12 -8.022 -4.293 0.008 103 HA CYS 12 HA CYS 12 -7.082 -2.782 -1.961 104 1HB CYS 12 2HB CYS 12 -9.887 -3.743 -1.499 105 2HB CYS 12 1HB CYS 12 -9.563 -2.722 -2.890 106 HA PRO 13 HA PRO 13 -10.121 0.988 -1.629 107 1HB PRO 13 2HB PRO 13 -11.330 1.446 0.819 108 2HB PRO 13 1HB PRO 13 -12.078 0.482 -0.495 109 1HG PRO 13 1HG PRO 13 -10.451 -0.506 1.891 110 2HG PRO 13 2HG PRO 13 -12.056 -1.071 1.316 111 1HD PRO 13 1HD PRO 13 -9.860 -2.425 0.604 112 2HD PRO 13 2HD PRO 13 -11.126 -2.106 -0.627 113 H THR 14 H THR 14 -8.659 0.217 1.516 114 HA THR 14 HA THR 14 -7.766 2.788 2.263 115 HB THR 14 HB THR 14 -6.529 0.065 2.886 116 HG1 THR 14 HG1 THR 14 -7.893 0.230 4.744 117 1HG2 THR 14 1HG2 THR 14 -6.321 2.695 4.423 118 2HG2 THR 14 3HG2 THR 14 -5.678 1.121 4.951 119 3HG2 THR 14 2HG2 THR 14 -5.007 1.914 3.512 120 H VAL 15 H VAL 15 -6.026 0.175 0.611 121 HA VAL 15 HA VAL 15 -3.682 1.804 0.079 122 HB VAL 15 HB VAL 15 -2.755 -0.166 -0.932 123 1HG1 VAL 15 1HG1 VAL 15 -4.273 -0.879 1.603 124 2HG1 VAL 15 3HG1 VAL 15 -2.889 -1.779 0.945 125 3HG1 VAL 15 2HG1 VAL 15 -2.678 -0.100 1.497 126 1HG2 VAL 15 1HG2 VAL 15 -4.652 -1.008 -2.221 127 2HG2 VAL 15 3HG2 VAL 15 -3.988 -2.292 -1.188 128 3HG2 VAL 15 2HG2 VAL 15 -5.495 -1.467 -0.724 129 H GLU 16 H GLU 16 -6.622 1.802 -1.364 130 HA GLU 16 HA GLU 16 -6.164 1.466 -4.113 131 1HB GLU 16 2HB GLU 16 -8.401 1.548 -3.140 132 2HB GLU 16 1HB GLU 16 -8.198 3.239 -2.709 133 1HG GLU 16 2HG GLU 16 -8.155 2.236 -5.585 134 2HG GLU 16 1HG GLU 16 -9.628 2.767 -4.757 135 HA PRO 17 HA PRO 17 -5.613 6.208 -4.715 136 1HB PRO 17 2HB PRO 17 -4.833 7.754 -2.572 137 2HB PRO 17 1HB PRO 17 -6.551 7.443 -2.978 138 1HG PRO 17 1HG PRO 17 -4.781 5.965 -0.977 139 2HG PRO 17 2HG PRO 17 -6.413 6.670 -0.722 140 1HD PRO 17 1HD PRO 17 -6.152 4.051 -1.273 141 2HD PRO 17 2HD PRO 17 -7.472 4.997 -2.041 142 H TRP 18 H TRP 18 -3.577 4.879 -2.144 143 HA TRP 18 HA TRP 18 -1.137 6.145 -2.841 144 1HB TRP 18 2HB TRP 18 -1.393 3.419 -1.503 145 2HB TRP 18 1HB TRP 18 -0.039 4.559 -1.384 146 HD1 TRP 18 1HD TRP 18 -1.925 7.284 -0.804 147 HE1 TRP 18 1HE TRP 18 -2.913 7.586 1.489 148 HE3 TRP 18 3HE TRP 18 -1.726 2.414 0.735 149 HZ2 TRP 18 2HZ TRP 18 -3.526 5.945 3.720 150 HZ3 TRP 18 3HZ TRP 18 -2.551 1.834 2.994 151 HH2 TRP 18 2HH TRP 18 -3.435 3.592 4.484 152 H ALA 19 H ALA 19 -2.474 3.003 -3.732 153 HA ALA 19 HA ALA 19 -0.248 1.799 -4.915 154 1HB ALA 19 1HB ALA 19 -3.191 1.477 -5.643 155 2HB ALA 19 3HB ALA 19 -1.883 0.358 -6.097 156 3HB ALA 19 2HB ALA 19 -2.308 0.578 -4.390 157 H LYS 20 H LYS 20 -2.825 3.642 -6.552 158 HA LYS 20 HA LYS 20 -1.634 3.641 -9.143 159 1HB LYS 20 2HB LYS 20 -3.593 5.609 -7.900 160 2HB LYS 20 1HB LYS 20 -3.098 5.639 -9.595 161 1HG LYS 20 2HG LYS 20 -5.172 4.533 -9.614 162 2HG LYS 20 1HG LYS 20 -3.984 3.235 -9.757 163 1HD LYS 20 2HD LYS 20 -4.232 2.745 -7.323 164 2HD LYS 20 1HD LYS 20 -5.398 4.064 -7.199 165 1HE LYS 20 2HE LYS 20 -5.760 1.559 -8.913 166 2HE LYS 20 1HE LYS 20 -6.487 1.822 -7.310 167 1HZ LYS 20 1HZ LYS 20 -6.914 3.518 -9.702 168 2HZ LYS 20 3HZ LYS 20 -8.005 2.367 -9.094 169 3HZ LYS 20 2HZ LYS 20 -7.621 3.742 -8.174 170 H LYS 21 H LYS 21 -1.554 5.963 -6.492 171 HA LYS 21 HA LYS 21 0.314 7.770 -7.838 172 1HB LYS 21 2HB LYS 21 -0.807 7.768 -5.001 173 2HB LYS 21 1HB LYS 21 0.101 9.089 -5.754 174 1HG LYS 21 2HG LYS 21 -1.675 9.429 -7.406 175 2HG LYS 21 1HG LYS 21 -2.579 8.045 -6.769 176 1HD LYS 21 2HD LYS 21 -2.794 9.215 -4.575 177 2HD LYS 21 1HD LYS 21 -1.936 10.611 -5.248 178 1HE LYS 21 2HE LYS 21 -4.608 9.526 -6.259 179 2HE LYS 21 1HE LYS 21 -4.399 10.958 -5.224 180 1HZ LYS 21 1HZ LYS 21 -3.269 10.596 -7.939 181 2HZ LYS 21 3HZ LYS 21 -4.614 11.556 -7.538 182 3HZ LYS 21 2HZ LYS 21 -3.073 11.965 -6.952 183 H CYS 22 H CYS 22 1.580 5.444 -7.810 184 HA CYS 22 HA CYS 22 3.931 5.980 -6.189 185 1HB CYS 22 2HB CYS 22 2.330 4.617 -4.698 186 2HB CYS 22 1HB CYS 22 2.551 3.275 -5.836 187 H SER 23 H SER 23 5.559 4.104 -6.556 188 HA SER 23 HA SER 23 5.282 2.686 -9.110 189 1HB SER 23 2HB SER 23 7.310 3.692 -10.095 190 2HB SER 23 1HB SER 23 6.098 4.945 -9.772 191 HG SER 23 HG SER 23 7.251 5.402 -7.802 192 H GLY 24 H GLY 24 7.636 1.774 -9.611 193 1HA GLY 24 2HA GLY 24 9.440 0.434 -8.930 194 2HA GLY 24 1HA GLY 24 8.998 0.716 -7.239 195 H ASP 25 H ASP 25 9.685 -1.666 -7.620 196 HA ASP 25 HA ASP 25 8.033 -3.578 -8.861 197 1HB ASP 25 2HB ASP 25 9.951 -3.867 -6.508 198 2HB ASP 25 1HB ASP 25 9.210 -5.234 -7.365 199 H ILE 26 H ILE 26 8.095 -2.485 -5.495 200 HA ILE 26 HA ILE 26 6.229 -4.343 -4.442 201 HB ILE 26 HB ILE 26 6.743 -1.516 -3.459 202 1HG1 ILE 26 2HG1 ILE 26 8.905 -2.614 -3.716 203 2HG1 ILE 26 1HG1 ILE 26 8.502 -2.411 -2.013 204 1HG2 ILE 26 1HG2 ILE 26 5.780 -4.014 -2.000 205 2HG2 ILE 26 3HG2 ILE 26 6.162 -2.460 -1.233 206 3HG2 ILE 26 2HG2 ILE 26 4.813 -2.575 -2.385 207 1HD1 ILE 26 1HD1 ILE 26 8.245 -5.011 -3.601 208 2HD1 ILE 26 3HD1 ILE 26 9.524 -4.622 -2.429 209 3HD1 ILE 26 2HD1 ILE 26 7.846 -4.812 -1.878 210 H ALA 27 H ALA 27 5.778 -0.998 -5.562 211 HA ALA 27 HA ALA 27 3.024 -0.690 -5.143 212 1HB ALA 27 2HB ALA 27 4.506 1.160 -5.843 213 2HB ALA 27 1HB ALA 27 4.721 0.401 -7.438 214 3HB ALA 27 3HB ALA 27 3.124 1.016 -6.953 215 H THR 28 H THR 28 4.723 -1.977 -7.961 216 HA THR 28 HA THR 28 2.516 -2.541 -9.634 217 HB THR 28 HB THR 28 5.219 -3.945 -9.447 218 HG1 THR 28 HG1 THR 28 5.744 -2.431 -11.112 219 1HG2 THR 28 1HG2 THR 28 3.253 -3.830 -11.781 220 2HG2 THR 28 3HG2 THR 28 4.886 -4.535 -11.825 221 3HG2 THR 28 2HG2 THR 28 3.627 -5.274 -10.811 222 H TYR 29 H TYR 29 4.102 -4.501 -7.150 223 HA TYR 29 HA TYR 29 2.797 -6.969 -7.646 224 1HB TYR 29 2HB TYR 29 4.831 -6.637 -6.197 225 2HB TYR 29 1HB TYR 29 3.805 -5.883 -4.976 226 HD1 TYR 29 2HD TYR 29 2.148 -8.648 -6.666 227 HD2 TYR 29 1HD TYR 29 4.920 -7.665 -3.529 228 HE1 TYR 29 2HE TYR 29 1.780 -10.850 -5.652 229 HE2 TYR 29 1HE TYR 29 4.536 -9.881 -2.508 230 HH TYR 29 HH TYR 29 2.211 -12.201 -3.921 231 H ILE 30 H ILE 30 2.143 -4.497 -5.189 232 HA ILE 30 HA ILE 30 -0.206 -5.454 -4.041 233 HB ILE 30 HB ILE 30 0.744 -2.613 -4.561 234 1HG1 ILE 30 2HG1 ILE 30 0.898 -4.269 -2.014 235 2HG1 ILE 30 1HG1 ILE 30 2.217 -4.131 -3.179 236 1HG2 ILE 30 1HG2 ILE 30 -1.477 -3.501 -2.674 237 2HG2 ILE 30 3HG2 ILE 30 -0.775 -1.870 -2.742 238 3HG2 ILE 30 2HG2 ILE 30 -1.666 -2.507 -4.135 239 1HD1 ILE 30 1HD1 ILE 30 0.987 -1.813 -1.616 240 2HD1 ILE 30 3HD1 ILE 30 2.557 -2.582 -1.290 241 3HD1 ILE 30 2HD1 ILE 30 2.309 -1.682 -2.800 242 H LYS 31 H LYS 31 0.191 -3.452 -6.916 243 HA LYS 31 HA LYS 31 -2.448 -2.797 -7.567 244 1HB LYS 31 2HB LYS 31 -0.241 -2.101 -8.727 245 2HB LYS 31 1HB LYS 31 -0.309 -3.647 -9.579 246 1HG LYS 31 2HG LYS 31 -1.318 -2.368 -11.166 247 2HG LYS 31 1HG LYS 31 -2.760 -2.790 -10.233 248 1HD LYS 31 2HD LYS 31 -1.163 -0.201 -10.033 249 2HD LYS 31 1HD LYS 31 -2.752 -0.401 -10.782 250 1HE LYS 31 2HE LYS 31 -3.753 -0.924 -8.584 251 2HE LYS 31 1HE LYS 31 -2.151 -0.787 -7.816 252 1HZ LYS 31 2HZ LYS 31 -2.025 1.487 -8.550 253 2HZ LYS 31 1HZ LYS 31 -3.552 1.366 -9.284 254 3HZ LYS 31 3HZ LYS 31 -3.406 1.238 -7.596 255 H ARG 32 H ARG 32 -0.562 -5.632 -8.529 256 HA ARG 32 HA ARG 32 -2.583 -6.978 -10.014 257 1HB ARG 32 2HB ARG 32 -0.146 -7.428 -10.214 258 2HB ARG 32 1HB ARG 32 -0.143 -8.121 -8.586 259 1HG ARG 32 2HG ARG 32 -1.726 -9.889 -9.334 260 2HG ARG 32 1HG ARG 32 -1.721 -9.195 -10.965 261 1HD ARG 32 2HD ARG 32 0.727 -9.657 -11.136 262 2HD ARG 32 1HD ARG 32 0.690 -10.380 -9.510 263 HE ARG 32 HE ARG 32 -1.288 -11.635 -11.122 264 1HH1 ARG 32 2HH2 ARG 32 2.202 -11.400 -10.797 265 2HH1 ARG 32 1HH2 ARG 32 2.487 -12.975 -11.459 266 1HH2 ARG 32 2HH1 ARG 32 -0.895 -13.694 -11.990 267 2HH2 ARG 32 1HH1 ARG 32 0.731 -14.275 -12.134 268 H GLU 33 H GLU 33 -1.516 -7.312 -6.637 269 HA GLU 33 HA GLU 33 -2.923 -9.677 -6.011 270 1HB GLU 33 2HB GLU 33 -2.072 -7.382 -4.191 271 2HB GLU 33 1HB GLU 33 -2.618 -8.982 -3.656 272 1HG GLU 33 2HG GLU 33 -0.202 -8.654 -5.458 273 2HG GLU 33 1HG GLU 33 -0.073 -8.576 -3.695 274 H CYS 34 H CYS 34 -3.835 -6.328 -5.179 275 HA CYS 34 HA CYS 34 -6.447 -6.932 -4.236 276 1HB CYS 34 2HB CYS 34 -5.482 -4.812 -3.647 277 2HB CYS 34 1HB CYS 34 -5.235 -4.373 -5.349 278 H GLY 35 H GLY 35 -5.346 -5.760 -7.405 279 1HA GLY 35 2HA GLY 35 -7.890 -5.392 -8.591 280 2HA GLY 35 1HA GLY 35 -6.365 -5.559 -9.467 281 H LYS 36 H LYS 36 -5.526 -7.872 -9.488 282 HA LYS 36 HA LYS 36 -7.201 -9.574 -10.950 283 1HB LYS 36 2HB LYS 36 -4.693 -9.660 -10.907 284 2HB LYS 36 1HB LYS 36 -4.775 -10.372 -9.286 285 1HG LYS 36 2HG LYS 36 -6.085 -12.294 -10.244 286 2HG LYS 36 1HG LYS 36 -5.850 -11.603 -11.855 287 1HD LYS 36 2HD LYS 36 -4.220 -13.377 -11.489 288 2HD LYS 36 1HD LYS 36 -3.380 -11.821 -11.569 289 1HE LYS 36 2HE LYS 36 -3.148 -11.763 -9.124 290 2HE LYS 36 1HE LYS 36 -4.118 -13.246 -8.968 291 1HZ LYS 36 1HZ LYS 36 -1.530 -13.003 -10.389 292 2HZ LYS 36 3HZ LYS 36 -1.763 -13.693 -8.855 293 3HZ LYS 36 2HZ LYS 36 -2.451 -14.419 -10.228 294 H LEU 37 H LEU 37 -9.014 -10.391 -10.249 295 HA LEU 37 HA LEU 37 -9.117 -12.274 -8.049 296 1HB LEU 37 2HB LEU 37 -9.329 -9.909 -7.017 297 2HB LEU 37 1HB LEU 37 -10.905 -9.821 -7.794 298 HG LEU 37 HG LEU 37 -10.000 -11.825 -5.705 299 1HD1 LEU 37 2HD1 LEU 37 -10.401 -9.621 -4.776 300 2HD1 LEU 37 1HD1 LEU 37 -12.004 -9.547 -5.545 301 3HD1 LEU 37 3HD1 LEU 37 -11.689 -10.736 -4.257 302 1HD2 LEU 37 2HD2 LEU 37 -12.743 -11.654 -7.012 303 2HD2 LEU 37 1HD2 LEU 37 -11.572 -12.989 -7.173 304 3HD2 LEU 37 3HD2 LEU 37 -12.326 -12.655 -5.603 305 1H TRP 1 1H TRP 1 -11.438 -0.896 8.891 306 2H TRP 1 3H TRP 1 -12.708 -0.725 7.776 307 3H TRP 1 2H TRP 1 -13.017 -1.350 9.327 308 HA TRP 1 HA TRP 1 -13.033 -3.092 7.753 309 1HB TRP 1 2HB TRP 1 -10.775 -3.652 6.617 310 2HB TRP 1 1HB TRP 1 -11.798 -2.388 5.918 311 HD1 TRP 1 1HD TRP 1 -11.044 0.322 7.012 312 HE1 TRP 1 1HE TRP 1 -8.722 1.292 7.053 313 HE3 TRP 1 3HE TRP 1 -8.390 -4.050 6.750 314 HZ2 TRP 1 2HZ TRP 1 -6.072 0.329 6.939 315 HZ3 TRP 1 3HZ TRP 1 -5.920 -3.942 6.662 316 HH2 TRP 1 2HH TRP 1 -4.770 -1.750 6.716 317 H SER 2 H SER 2 -9.729 -2.646 9.058 318 HA SER 2 HA SER 2 -10.226 -4.118 11.464 319 1HB SER 2 2HB SER 2 -10.402 -6.051 9.923 320 2HB SER 2 1HB SER 2 -8.832 -5.635 9.206 321 HG SER 2 HG SER 2 -9.277 -6.332 11.949 322 H THR 3 H THR 3 -8.547 -4.219 12.817 323 HA THR 3 HA THR 3 -6.189 -2.572 12.334 324 HB THR 3 HB THR 3 -7.020 -4.246 14.749 325 HG1 THR 3 HG1 THR 3 -7.283 -1.459 14.178 326 1HG2 THR 3 1HG2 THR 3 -4.910 -2.043 14.537 327 2HG2 THR 3 3HG2 THR 3 -5.430 -2.850 16.035 328 3HG2 THR 3 2HG2 THR 3 -4.581 -3.774 14.779 329 H ILE 4 H ILE 4 -6.900 -5.973 13.040 330 HA ILE 4 HA ILE 4 -4.286 -7.017 13.081 331 HB ILE 4 HB ILE 4 -6.881 -8.329 12.177 332 1HG1 ILE 4 2HG1 ILE 4 -5.542 -8.309 14.911 333 2HG1 ILE 4 1HG1 ILE 4 -6.978 -7.379 14.464 334 1HG2 ILE 4 2HG2 ILE 4 -4.957 -9.649 11.403 335 2HG2 ILE 4 1HG2 ILE 4 -4.263 -9.634 13.042 336 3HG2 ILE 4 3HG2 ILE 4 -5.787 -10.495 12.720 337 1HD1 ILE 4 2HD1 ILE 4 -8.230 -9.489 14.063 338 2HD1 ILE 4 1HD1 ILE 4 -6.794 -10.426 14.538 339 3HD1 ILE 4 3HD1 ILE 4 -7.611 -9.390 15.727 340 H VAL 5 H VAL 5 -6.596 -6.881 10.387 341 HA VAL 5 HA VAL 5 -4.945 -7.888 8.332 342 HB VAL 5 HB VAL 5 -7.162 -5.815 8.125 343 1HG1 VAL 5 2HG1 VAL 5 -5.833 -5.906 6.055 344 2HG1 VAL 5 1HG1 VAL 5 -6.041 -7.669 5.989 345 3HG1 VAL 5 3HG1 VAL 5 -7.446 -6.600 5.802 346 1HG2 VAL 5 1HG2 VAL 5 -7.959 -7.865 9.248 347 2HG2 VAL 5 3HG2 VAL 5 -8.654 -7.737 7.618 348 3HG2 VAL 5 2HG2 VAL 5 -7.308 -8.856 7.927 349 H LYS 6 H LYS 6 -5.367 -4.587 9.549 350 HA LYS 6 HA LYS 6 -3.810 -3.181 7.676 351 1HB LYS 6 2HB LYS 6 -5.233 -2.121 9.459 352 2HB LYS 6 1HB LYS 6 -4.019 -2.587 10.660 353 1HG LYS 6 2HG LYS 6 -2.316 -1.236 9.405 354 2HG LYS 6 1HG LYS 6 -3.598 -0.691 8.315 355 1HD LYS 6 2HD LYS 6 -3.205 1.033 9.960 356 2HD LYS 6 1HD LYS 6 -4.787 0.307 10.291 357 1HE LYS 6 2HE LYS 6 -3.829 -1.028 12.132 358 2HE LYS 6 1HE LYS 6 -2.204 -0.400 11.768 359 1HZ LYS 6 1HZ LYS 6 -4.548 1.218 12.584 360 2HZ LYS 6 3HZ LYS 6 -3.243 0.783 13.580 361 3HZ LYS 6 2HZ LYS 6 -2.991 1.809 12.250 362 H LEU 7 H LEU 7 -2.789 -4.724 10.711 363 HA LEU 7 HA LEU 7 -0.060 -4.040 10.655 364 1HB LEU 7 2HB LEU 7 -1.393 -6.554 11.749 365 2HB LEU 7 1HB LEU 7 0.267 -6.058 12.098 366 HG LEU 7 HG LEU 7 -2.218 -4.449 12.791 367 1HD1 LEU 7 2HD1 LEU 7 -2.121 -6.494 14.130 368 2HD1 LEU 7 1HD1 LEU 7 -0.440 -6.139 14.591 369 3HD1 LEU 7 3HD1 LEU 7 -1.756 -5.076 15.141 370 1HD2 LEU 7 2HD2 LEU 7 0.688 -3.972 13.555 371 2HD2 LEU 7 1HD2 LEU 7 -0.292 -2.979 12.448 372 3HD2 LEU 7 3HD2 LEU 7 -0.709 -3.061 14.171 373 H THR 8 H THR 8 -1.760 -6.732 9.146 374 HA THR 8 HA THR 8 0.459 -8.248 8.255 375 HB THR 8 HB THR 8 -2.308 -7.978 6.993 376 HG1 THR 8 HG1 THR 8 -2.333 -8.597 9.210 377 1HG2 THR 8 1HG2 THR 8 -0.290 -10.257 6.790 378 2HG2 THR 8 3HG2 THR 8 -1.945 -10.264 6.138 379 3HG2 THR 8 2HG2 THR 8 -0.735 -9.144 5.476 380 H ILE 9 H ILE 9 -1.479 -5.815 6.538 381 HA ILE 9 HA ILE 9 0.043 -6.029 4.099 382 HB ILE 9 HB ILE 9 -2.353 -5.552 4.143 383 1HG1 ILE 9 2HG1 ILE 9 -2.432 -3.726 2.469 384 2HG1 ILE 9 1HG1 ILE 9 -0.753 -3.329 2.846 385 1HG2 ILE 9 2HG2 ILE 9 -2.555 -4.130 6.108 386 2HG2 ILE 9 1HG2 ILE 9 -1.632 -2.835 5.313 387 3HG2 ILE 9 3HG2 ILE 9 -3.230 -3.298 4.694 388 1HD1 ILE 9 1HD1 ILE 9 -1.727 -5.981 1.696 389 2HD1 ILE 9 3HD1 ILE 9 -0.903 -4.685 0.798 390 3HD1 ILE 9 2HD1 ILE 9 -0.032 -5.573 2.063 391 H CYS 10 H CYS 10 0.019 -3.805 6.779 392 HA CYS 10 HA CYS 10 1.113 -1.491 5.868 393 1HB CYS 10 2HB CYS 10 1.296 -2.914 8.499 394 2HB CYS 10 1HB CYS 10 2.277 -1.460 8.251 395 HA PRO 11 HA PRO 11 5.751 -2.901 6.502 396 1HB PRO 11 2HB PRO 11 6.189 -5.583 5.853 397 2HB PRO 11 1HB PRO 11 6.044 -4.946 7.522 398 1HG PRO 11 1HG PRO 11 3.886 -6.185 5.763 399 2HG PRO 11 2HG PRO 11 4.293 -6.554 7.474 400 1HD PRO 11 1HD PRO 11 2.249 -4.921 6.957 401 2HD PRO 11 2HD PRO 11 3.409 -4.459 8.246 402 H THR 12 H THR 12 3.837 -4.819 4.205 403 HA THR 12 HA THR 12 5.466 -4.544 1.909 404 HB THR 12 HB THR 12 2.419 -4.745 2.000 405 HG1 THR 12 HG1 THR 12 4.427 -6.780 2.022 406 1HG2 THR 12 1HG2 THR 12 4.409 -5.620 -0.144 407 2HG2 THR 12 3HG2 THR 12 2.652 -5.895 -0.175 408 3HG2 THR 12 2HG2 THR 12 3.294 -4.240 -0.264 409 H LEU 13 H LEU 13 2.833 -2.518 3.145 410 HA LEU 13 HA LEU 13 2.709 -0.657 1.000 411 1HB LEU 13 2HB LEU 13 1.996 -0.215 3.929 412 2HB LEU 13 1HB LEU 13 1.502 0.803 2.569 413 HG LEU 13 HG LEU 13 0.737 -2.091 3.005 414 1HD1 LEU 13 1HD1 LEU 13 -0.924 0.445 3.245 415 2HD1 LEU 13 3HD1 LEU 13 -1.560 -1.213 3.361 416 3HD1 LEU 13 2HD1 LEU 13 -0.409 -0.617 4.575 417 1HD2 LEU 13 2HD2 LEU 13 -0.125 -0.203 0.777 418 2HD2 LEU 13 1HD2 LEU 13 0.903 -1.646 0.606 419 3HD2 LEU 13 3HD2 LEU 13 -0.795 -1.825 1.076 420 H LYS 14 H LYS 14 4.745 -0.774 3.859 421 HA LYS 14 HA LYS 14 5.852 1.863 3.581 422 1HB LYS 14 2HB LYS 14 6.830 -0.611 5.047 423 2HB LYS 14 1HB LYS 14 7.693 0.929 5.092 424 1HG LYS 14 2HG LYS 14 4.878 0.357 6.103 425 2HG LYS 14 1HG LYS 14 6.305 0.703 7.079 426 1HD LYS 14 2HD LYS 14 4.860 2.654 5.232 427 2HD LYS 14 1HD LYS 14 4.784 2.628 6.993 428 1HE LYS 14 2HE LYS 14 6.244 4.423 6.425 429 2HE LYS 14 1HE LYS 14 7.300 3.117 7.002 430 1HZ LYS 14 2HZ LYS 14 7.710 2.506 4.703 431 2HZ LYS 14 1HZ LYS 14 6.711 3.771 4.174 432 3HZ LYS 14 3HZ LYS 14 8.150 4.116 5.006 433 H SER 15 H SER 15 6.858 -1.344 2.503 434 HA SER 15 HA SER 15 9.299 -0.657 1.258 435 1HB SER 15 2HB SER 15 7.288 -2.810 0.443 436 2HB SER 15 1HB SER 15 8.990 -2.725 -0.066 437 HG SER 15 HG SER 15 8.077 -2.939 2.634 438 H MET 16 H MET 16 5.990 -0.669 0.044 439 HA MET 16 HA MET 16 6.404 0.289 -2.594 440 1HB MET 16 2HB MET 16 4.270 -0.674 -1.786 441 2HB MET 16 1HB MET 16 4.065 0.673 -0.667 442 1HG MET 16 2HG MET 16 3.910 2.235 -2.585 443 2HG MET 16 1HG MET 16 4.083 0.874 -3.704 444 1HE MET 16 1HE MET 16 1.815 2.713 -1.072 445 2HE MET 16 3HE MET 16 0.434 1.604 -0.911 446 3HE MET 16 2HE MET 16 2.030 1.131 -0.284 447 H ALA 17 H ALA 17 5.881 1.917 0.474 448 HA ALA 17 HA ALA 17 5.533 4.580 -0.365 449 1HB ALA 17 1HB ALA 17 6.706 3.521 2.246 450 2HB ALA 17 3HB ALA 17 6.137 5.173 1.973 451 3HB ALA 17 2HB ALA 17 4.987 3.820 1.905 452 H LYS 18 H LYS 18 8.454 2.725 0.142 453 HA LYS 18 HA LYS 18 10.471 4.580 0.394 454 1HB LYS 18 2HB LYS 18 10.461 2.123 -1.389 455 2HB LYS 18 1HB LYS 18 11.920 2.999 -0.901 456 1HG LYS 18 2HG LYS 18 11.238 2.524 1.526 457 2HG LYS 18 1HG LYS 18 10.024 1.420 0.875 458 1HD LYS 18 2HD LYS 18 13.017 1.180 0.375 459 2HD LYS 18 1HD LYS 18 12.147 0.314 1.638 460 1HE LYS 18 2HE LYS 18 12.538 -1.187 -0.225 461 2HE LYS 18 1HE LYS 18 10.800 -0.864 -0.119 462 1HZ LYS 18 1HZ LYS 18 12.691 0.490 -1.951 463 2HZ LYS 18 3HZ LYS 18 11.626 -0.764 -2.375 464 3HZ LYS 18 2HZ LYS 18 11.011 0.735 -1.878 465 H LYS 19 H LYS 19 8.824 3.665 -2.604 466 HA LYS 19 HA LYS 19 9.851 6.128 -3.904 467 1HB LYS 19 2HB LYS 19 11.276 4.151 -4.540 468 2HB LYS 19 1HB LYS 19 9.838 3.381 -5.230 469 1HG LYS 19 2HG LYS 19 9.601 5.322 -6.810 470 2HG LYS 19 1HG LYS 19 11.078 6.019 -6.137 471 1HD LYS 19 2HD LYS 19 10.887 3.326 -7.556 472 2HD LYS 19 1HD LYS 19 11.461 4.831 -8.288 473 1HE LYS 19 2HE LYS 19 13.343 4.908 -6.651 474 2HE LYS 19 1HE LYS 19 12.775 3.378 -5.943 475 1HZ LYS 19 1HZ LYS 19 13.608 3.785 -8.755 476 2HZ LYS 19 3HZ LYS 19 14.520 3.020 -7.545 477 3HZ LYS 19 2HZ LYS 19 13.065 2.326 -8.077 478 H CYS 20 H CYS 20 7.517 6.379 -2.955 479 HA CYS 20 HA CYS 20 5.606 5.934 -5.180 480 1HB CYS 20 2HB CYS 20 5.166 6.972 -2.358 481 2HB CYS 20 1HB CYS 20 3.910 6.918 -3.602 482 H GLU 21 H GLU 21 4.097 7.792 -5.566 483 HA GLU 21 HA GLU 21 5.720 10.034 -6.509 484 1HB GLU 21 2HB GLU 21 2.707 9.735 -6.772 485 2HB GLU 21 1HB GLU 21 3.807 10.655 -7.803 486 1HG GLU 21 2HG GLU 21 3.437 7.640 -7.664 487 2HG GLU 21 1HG GLU 21 3.197 8.710 -9.054 488 H GLY 22 H GLY 22 5.218 12.203 -6.157 489 1HA GLY 22 2HA GLY 22 4.830 14.107 -4.922 490 2HA GLY 22 1HA GLY 22 3.319 13.335 -4.427 491 H SER 23 H SER 23 3.174 12.355 -2.478 492 HA SER 23 HA SER 23 5.413 11.770 -0.742 493 1HB SER 23 2HB SER 23 5.182 14.286 -0.489 494 2HB SER 23 1HB SER 23 3.525 14.031 0.099 495 HG SER 23 HG SER 23 4.441 12.745 1.807 496 H ILE 24 H ILE 24 3.520 10.231 -1.830 497 HA ILE 24 HA ILE 24 1.192 9.725 -0.262 498 HB ILE 24 HB ILE 24 2.755 8.198 -2.332 499 1HG1 ILE 24 2HG1 ILE 24 1.483 10.104 -3.129 500 2HG1 ILE 24 1HG1 ILE 24 0.818 8.595 -3.756 501 1HG2 ILE 24 1HG2 ILE 24 0.244 7.145 -0.996 502 2HG2 ILE 24 3HG2 ILE 24 0.981 6.491 -2.480 503 3HG2 ILE 24 2HG2 ILE 24 1.867 6.419 -0.944 504 1HD1 ILE 24 2HD1 ILE 24 -1.020 8.697 -2.094 505 2HD1 ILE 24 1HD1 ILE 24 -0.357 10.222 -1.457 506 3HD1 ILE 24 3HD1 ILE 24 -0.978 10.148 -3.119 507 H ALA 25 H ALA 25 4.470 8.549 -0.105 508 HA ALA 25 HA ALA 25 4.436 6.377 1.561 509 1HB ALA 25 2HB ALA 25 6.486 7.419 0.650 510 2HB ALA 25 1HB ALA 25 6.285 8.807 1.741 511 3HB ALA 25 3HB ALA 25 6.639 7.198 2.411 512 H THR 26 H THR 26 4.141 9.751 2.536 513 HA THR 26 HA THR 26 4.187 9.574 5.322 514 HB THR 26 HB THR 26 2.520 11.425 3.559 515 HG1 THR 26 HG1 THR 26 4.379 12.779 3.788 516 1HG2 THR 26 1HG2 THR 26 3.490 11.839 6.425 517 2HG2 THR 26 3HG2 THR 26 2.664 13.051 5.418 518 3HG2 THR 26 2HG2 THR 26 1.801 11.582 5.928 519 H MET 27 H MET 27 1.428 9.244 3.130 520 HA MET 27 HA MET 27 -0.645 9.067 5.038 521 1HB MET 27 2HB MET 27 -0.490 7.866 2.245 522 2HB MET 27 1HB MET 27 -1.950 7.925 3.240 523 1HG MET 27 2HG MET 27 -2.023 9.723 1.626 524 2HG MET 27 1HG MET 27 -1.850 10.404 3.248 525 1HE MET 27 1HE MET 27 -1.240 12.741 2.099 526 2HE MET 27 3HE MET 27 0.083 12.947 0.927 527 3HE MET 27 2HE MET 27 -1.359 12.002 0.485 528 H ILE 28 H ILE 28 1.178 6.450 3.439 529 HA ILE 28 HA ILE 28 -0.125 4.246 4.627 530 HB ILE 28 HB ILE 28 2.742 4.581 3.692 531 1HG1 ILE 28 2HG1 ILE 28 2.019 3.008 1.856 532 2HG1 ILE 28 1HG1 ILE 28 0.357 3.201 2.425 533 1HG2 ILE 28 2HG2 ILE 28 2.773 2.819 5.388 534 2HG2 ILE 28 1HG2 ILE 28 1.415 1.995 4.591 535 3HG2 ILE 28 3HG2 ILE 28 2.992 2.121 3.774 536 1HD1 ILE 28 1HD1 ILE 28 2.145 5.438 1.382 537 2HD1 ILE 28 3HD1 ILE 28 0.841 4.640 0.479 538 3HD1 ILE 28 2HD1 ILE 28 0.448 5.625 1.899 539 H LYS 29 H LYS 29 2.804 5.944 5.644 540 HA LYS 29 HA LYS 29 3.402 4.559 8.000 541 1HB LYS 29 2HB LYS 29 4.886 6.201 6.862 542 2HB LYS 29 1HB LYS 29 3.821 7.514 7.370 543 1HG LYS 29 2HG LYS 29 5.791 7.409 8.814 544 2HG LYS 29 1HG LYS 29 4.332 7.036 9.743 545 1HD LYS 29 2HD LYS 29 4.851 4.630 9.652 546 2HD LYS 29 1HD LYS 29 6.255 4.948 8.620 547 1HE LYS 29 2HE LYS 29 6.971 4.550 10.938 548 2HE LYS 29 1HE LYS 29 7.320 6.230 10.473 549 1HZ LYS 29 2HZ LYS 29 5.283 6.902 11.566 550 2HZ LYS 29 1HZ LYS 29 4.971 5.297 12.020 551 3HZ LYS 29 3HZ LYS 29 6.324 6.108 12.649 552 H LYS 30 H LYS 30 1.216 7.269 7.477 553 HA LYS 30 HA LYS 30 0.716 7.979 10.189 554 1HB LYS 30 2HB LYS 30 0.248 9.390 8.148 555 2HB LYS 30 1HB LYS 30 -1.101 8.318 7.754 556 1HG LYS 30 2HG LYS 30 -2.021 10.249 8.837 557 2HG LYS 30 1HG LYS 30 -2.134 8.909 9.988 558 1HD LYS 30 2HD LYS 30 -0.038 9.746 11.101 559 2HD LYS 30 1HD LYS 30 -0.021 11.109 9.980 560 1HE LYS 30 2HE LYS 30 -0.972 11.801 12.135 561 2HE LYS 30 1HE LYS 30 -2.215 11.878 10.867 562 1HZ LYS 30 2HZ LYS 30 -3.015 9.728 11.582 563 2HZ LYS 30 1HZ LYS 30 -1.831 9.665 12.800 564 3HZ LYS 30 3HZ LYS 30 -3.050 10.845 12.862 565 H LYS 31 H LYS 31 -1.213 6.104 7.878 566 HA LYS 31 HA LYS 31 -3.354 5.384 9.566 567 1HB LYS 31 2HB LYS 31 -2.188 4.038 7.101 568 2HB LYS 31 1HB LYS 31 -3.703 3.523 7.841 569 1HG LYS 31 2HG LYS 31 -3.084 6.242 6.604 570 2HG LYS 31 1HG LYS 31 -4.115 4.991 5.912 571 1HD LYS 31 2HD LYS 31 -4.696 6.575 8.453 572 2HD LYS 31 1HD LYS 31 -5.402 6.869 6.865 573 1HE LYS 31 2HE LYS 31 -7.065 5.714 8.123 574 2HE LYS 31 1HE LYS 31 -6.415 4.531 6.972 575 1HZ LYS 31 1HZ LYS 31 -5.617 4.802 9.813 576 2HZ LYS 31 3HZ LYS 31 -6.648 3.616 9.173 577 3HZ LYS 31 2HZ LYS 31 -5.015 3.653 8.719 578 H CYS 32 H CYS 32 -0.536 3.470 8.613 579 HA CYS 32 HA CYS 32 -0.980 1.144 10.110 580 1HB CYS 32 2HB CYS 32 1.584 2.508 9.189 581 2HB CYS 32 1HB CYS 32 1.553 0.891 9.917 582 H ASP 33 H ASP 33 1.051 3.924 10.955 583 HA ASP 33 HA ASP 33 0.462 3.831 13.771 584 1HB ASP 33 2HB ASP 33 2.019 1.838 13.521 585 2HB ASP 33 1HB ASP 33 3.276 2.950 12.959 586 H LYS 34 H LYS 34 0.041 5.961 13.467 587 HA LYS 34 HA LYS 34 1.719 7.863 12.197 588 1HB LYS 34 2HB LYS 34 0.272 9.544 13.265 589 2HB LYS 34 1HB LYS 34 -0.649 8.242 12.514 590 1HG LYS 34 2HG LYS 34 -1.787 8.653 14.518 591 2HG LYS 34 1HG LYS 34 -0.833 7.208 14.863 592 1HD LYS 34 2HD LYS 34 0.841 8.589 16.075 593 2HD LYS 34 1HD LYS 34 -0.078 10.048 15.682 594 1HE LYS 34 2HE LYS 34 -0.536 9.345 17.988 595 2HE LYS 34 1HE LYS 34 -2.005 9.140 17.007 596 1HZ LYS 34 2HZ LYS 34 -1.453 6.816 16.748 597 2HZ LYS 34 1HZ LYS 34 -0.054 7.015 17.690 598 3HZ LYS 34 3HZ LYS 34 -1.588 7.226 18.390 No H/Q in entry = 598 Start of MODEL 6 Raw file had 604 H/Q atoms Start of MODEL 6 1 1H GLY 1 1H GLY 1 -0.048 -17.496 2.622 2 2H GLY 1 3H GLY 1 0.791 -18.591 1.630 3 3H GLY 1 2H GLY 1 1.405 -18.188 3.161 4 1HA GLY 1 2HA GLY 1 2.625 -17.072 1.426 5 2HA GLY 1 1HA GLY 1 1.106 -16.351 0.861 6 H VAL 2 H VAL 2 2.799 -14.549 1.286 7 HA VAL 2 HA VAL 2 3.279 -13.562 3.897 8 HB VAL 2 HB VAL 2 4.537 -12.869 1.921 9 1HG1 VAL 2 2HG1 VAL 2 2.790 -12.707 0.223 10 2HG1 VAL 2 1HG1 VAL 2 2.083 -11.296 1.045 11 3HG1 VAL 2 3HG1 VAL 2 3.703 -11.188 0.329 12 1HG2 VAL 2 1HG2 VAL 2 4.663 -11.468 3.895 13 2HG2 VAL 2 3HG2 VAL 2 4.730 -10.457 2.435 14 3HG2 VAL 2 2HG2 VAL 2 3.229 -10.548 3.383 15 H ILE 3 H ILE 3 0.719 -12.837 1.576 16 HA ILE 3 HA ILE 3 -1.039 -11.902 3.767 17 HB ILE 3 HB ILE 3 -0.516 -10.432 1.156 18 1HG1 ILE 3 2HG1 ILE 3 0.093 -9.649 4.030 19 2HG1 ILE 3 1HG1 ILE 3 1.253 -10.030 2.758 20 1HG2 ILE 3 2HG2 ILE 3 -2.906 -10.319 1.688 21 2HG2 ILE 3 1HG2 ILE 3 -2.533 -9.772 3.337 22 3HG2 ILE 3 3HG2 ILE 3 -2.155 -8.735 1.941 23 1HD1 ILE 3 2HD1 ILE 3 0.578 -8.023 1.487 24 2HD1 ILE 3 1HD1 ILE 3 -0.608 -7.618 2.752 25 3HD1 ILE 3 3HD1 ILE 3 1.128 -7.605 3.122 26 HA PRO 4 HA PRO 4 -3.616 -14.707 1.412 27 1HB PRO 4 2HB PRO 4 -5.876 -14.609 2.899 28 2HB PRO 4 1HB PRO 4 -4.355 -15.261 3.596 29 1HG PRO 4 1HG PRO 4 -5.474 -12.432 3.808 30 2HG PRO 4 2HG PRO 4 -4.974 -13.525 5.144 31 1HD PRO 4 1HD PRO 4 -3.264 -11.646 4.136 32 2HD PRO 4 2HD PRO 4 -2.667 -13.259 4.655 33 H LYS 5 H LYS 5 -5.735 -14.796 0.389 34 HA LYS 5 HA LYS 5 -6.118 -12.775 -1.520 35 1HB LYS 5 2HB LYS 5 -6.794 -15.210 -1.661 36 2HB LYS 5 1HB LYS 5 -8.153 -14.847 -0.595 37 1HG LYS 5 2HG LYS 5 -8.899 -13.122 -2.348 38 2HG LYS 5 1HG LYS 5 -7.632 -13.763 -3.399 39 1HD LYS 5 2HD LYS 5 -9.476 -14.949 -4.152 40 2HD LYS 5 1HD LYS 5 -8.795 -16.083 -2.983 41 1HE LYS 5 2HE LYS 5 -11.194 -14.242 -2.554 42 2HE LYS 5 1HE LYS 5 -11.220 -16.006 -2.720 43 1HZ LYS 5 2HZ LYS 5 -9.923 -16.180 -0.708 44 2HZ LYS 5 1HZ LYS 5 -9.911 -14.489 -0.543 45 3HZ LYS 5 3HZ LYS 5 -11.375 -15.342 -0.430 46 H LYS 6 H LYS 6 -8.028 -13.550 1.363 47 HA LYS 6 HA LYS 6 -10.111 -11.699 1.076 48 1HB LYS 6 2HB LYS 6 -10.122 -13.558 2.702 49 2HB LYS 6 1HB LYS 6 -8.870 -12.744 3.652 50 1HG LYS 6 2HG LYS 6 -11.111 -12.416 4.639 51 2HG LYS 6 1HG LYS 6 -10.400 -10.875 4.132 52 1HD LYS 6 2HD LYS 6 -11.786 -10.933 2.057 53 2HD LYS 6 1HD LYS 6 -12.496 -12.469 2.584 54 1HE LYS 6 2HE LYS 6 -13.465 -11.336 4.572 55 2HE LYS 6 1HE LYS 6 -12.737 -9.797 4.048 56 1HZ LYS 6 2HZ LYS 6 -13.997 -9.944 2.010 57 2HZ LYS 6 1HZ LYS 6 -14.694 -11.409 2.514 58 3HZ LYS 6 3HZ LYS 6 -15.029 -9.973 3.360 59 H ILE 7 H ILE 7 -7.021 -11.295 2.810 60 HA ILE 7 HA ILE 7 -7.482 -8.647 3.703 61 HB ILE 7 HB ILE 7 -4.903 -10.122 3.128 62 1HG1 ILE 7 2HG1 ILE 7 -6.285 -11.030 4.961 63 2HG1 ILE 7 1HG1 ILE 7 -4.737 -10.400 5.534 64 1HG2 ILE 7 1HG2 ILE 7 -5.216 -7.398 4.458 65 2HG2 ILE 7 3HG2 ILE 7 -3.723 -8.361 4.435 66 3HG2 ILE 7 2HG2 ILE 7 -4.397 -7.741 2.918 67 1HD1 ILE 7 2HD1 ILE 7 -5.897 -8.339 6.339 68 2HD1 ILE 7 1HD1 ILE 7 -7.447 -8.998 5.762 69 3HD1 ILE 7 3HD1 ILE 7 -6.569 -9.811 7.076 70 H TRP 8 H TRP 8 -5.956 -9.805 0.697 71 HA TRP 8 HA TRP 8 -5.259 -7.316 -0.392 72 1HB TRP 8 2HB TRP 8 -6.065 -9.909 -1.755 73 2HB TRP 8 1HB TRP 8 -5.530 -8.473 -2.656 74 HD1 TRP 8 1HD TRP 8 -4.005 -11.575 -1.290 75 HE1 TRP 8 1HE TRP 8 -1.538 -11.333 -0.824 76 HE3 TRP 8 3HE TRP 8 -3.681 -6.476 -1.581 77 HZ2 TRP 8 2HZ TRP 8 0.328 -9.218 -0.589 78 HZ3 TRP 8 3HZ TRP 8 -1.482 -5.391 -1.256 79 HH2 TRP 8 2HH TRP 8 0.517 -6.761 -0.770 80 H GLU 9 H GLU 9 -8.347 -9.008 -0.545 81 HA GLU 9 HA GLU 9 -9.781 -7.192 -2.187 82 1HB GLU 9 2HB GLU 9 -10.747 -9.010 0.065 83 2HB GLU 9 1HB GLU 9 -11.801 -8.181 -1.083 84 1HG GLU 9 2HG GLU 9 -10.947 -9.434 -2.935 85 2HG GLU 9 1HG GLU 9 -9.606 -10.094 -1.986 86 H THR 10 H THR 10 -9.375 -7.351 1.322 87 HA THR 10 HA THR 10 -11.117 -5.249 2.071 88 HB THR 10 HB THR 10 -8.631 -6.340 3.460 89 HG1 THR 10 HG1 THR 10 -10.328 -7.859 3.027 90 1HG2 THR 10 1HG2 THR 10 -10.944 -4.745 4.653 91 2HG2 THR 10 3HG2 THR 10 -9.625 -5.515 5.567 92 3HG2 THR 10 2HG2 THR 10 -9.271 -4.166 4.463 93 H VAL 11 H VAL 11 -7.643 -5.258 1.416 94 HA VAL 11 HA VAL 11 -7.214 -2.521 2.179 95 HB VAL 11 HB VAL 11 -4.958 -2.787 1.345 96 1HG1 VAL 11 1HG1 VAL 11 -5.914 -5.168 2.980 97 2HG1 VAL 11 3HG1 VAL 11 -4.224 -4.652 2.821 98 3HG1 VAL 11 2HG1 VAL 11 -5.413 -3.579 3.592 99 1HG2 VAL 11 2HG2 VAL 11 -5.805 -5.504 0.298 100 2HG2 VAL 11 1HG2 VAL 11 -5.301 -4.104 -0.679 101 3HG2 VAL 11 3HG2 VAL 11 -4.130 -4.912 0.390 102 H CYS 12 H CYS 12 -7.969 -4.096 -0.839 103 HA CYS 12 HA CYS 12 -7.102 -2.703 -2.914 104 1HB CYS 12 2HB CYS 12 -9.905 -3.614 -2.317 105 2HB CYS 12 1HB CYS 12 -9.591 -2.726 -3.800 106 HA PRO 13 HA PRO 13 -10.052 1.111 -2.785 107 1HB PRO 13 2HB PRO 13 -11.554 1.609 -0.547 108 2HB PRO 13 1HB PRO 13 -12.112 0.529 -1.864 109 1HG PRO 13 1HG PRO 13 -10.704 -0.232 0.738 110 2HG PRO 13 2HG PRO 13 -12.231 -0.889 0.057 111 1HD PRO 13 1HD PRO 13 -9.910 -2.192 -0.361 112 2HD PRO 13 2HD PRO 13 -11.102 -2.030 -1.694 113 H THR 14 H THR 14 -8.791 0.297 0.418 114 HA THR 14 HA THR 14 -8.207 2.903 1.359 115 HB THR 14 HB THR 14 -6.694 0.349 2.072 116 HG1 THR 14 HG1 THR 14 -8.373 0.102 3.644 117 1HG2 THR 14 1HG2 THR 14 -7.360 2.855 3.694 118 2HG2 THR 14 3HG2 THR 14 -6.514 1.421 4.310 119 3HG2 THR 14 2HG2 THR 14 -5.757 2.426 3.055 120 H VAL 15 H VAL 15 -6.076 0.498 -0.161 121 HA VAL 15 HA VAL 15 -3.898 2.386 -0.556 122 HB VAL 15 HB VAL 15 -2.703 0.547 -1.531 123 1HG1 VAL 15 1HG1 VAL 15 -4.239 -0.365 0.928 124 2HG1 VAL 15 3HG1 VAL 15 -2.730 -1.087 0.325 125 3HG1 VAL 15 2HG1 VAL 15 -2.743 0.599 0.897 126 1HG2 VAL 15 2HG2 VAL 15 -5.281 -1.064 -1.483 127 2HG2 VAL 15 1HG2 VAL 15 -4.400 -0.501 -2.918 128 3HG2 VAL 15 3HG2 VAL 15 -3.666 -1.710 -1.848 129 H GLU 16 H GLU 16 -6.738 1.954 -2.186 130 HA GLU 16 HA GLU 16 -6.132 1.900 -4.903 131 1HB GLU 16 2HB GLU 16 -8.418 1.801 -3.911 132 2HB GLU 16 1HB GLU 16 -8.337 3.543 -3.615 133 1HG GLU 16 2HG GLU 16 -8.124 3.967 -6.041 134 2HG GLU 16 1HG GLU 16 -8.171 2.220 -6.356 135 HA PRO 17 HA PRO 17 -5.452 6.695 -4.929 136 1HB PRO 17 2HB PRO 17 -4.793 7.891 -2.531 137 2HB PRO 17 1HB PRO 17 -6.470 7.791 -3.159 138 1HG PRO 17 1HG PRO 17 -5.071 5.934 -1.181 139 2HG PRO 17 2HG PRO 17 -6.671 6.733 -1.033 140 1HD PRO 17 1HD PRO 17 -6.530 4.190 -1.880 141 2HD PRO 17 2HD PRO 17 -7.663 5.326 -2.678 142 H TRP 18 H TRP 18 -3.640 5.155 -2.224 143 HA TRP 18 HA TRP 18 -1.241 6.585 -2.791 144 1HB TRP 18 2HB TRP 18 -1.404 3.969 -1.234 145 2HB TRP 18 1HB TRP 18 -0.133 5.199 -1.148 146 HD1 TRP 18 1HD TRP 18 -1.701 7.916 -0.620 147 HE1 TRP 18 1HE TRP 18 -3.056 8.286 1.482 148 HE3 TRP 18 3HE TRP 18 -2.394 3.029 0.674 149 HZ2 TRP 18 2HZ TRP 18 -4.322 6.666 3.445 150 HZ3 TRP 18 3HZ TRP 18 -3.703 2.484 2.699 151 HH2 TRP 18 2HH TRP 18 -4.699 4.296 4.053 152 H ALA 19 H ALA 19 -1.888 3.119 -3.138 153 HA ALA 19 HA ALA 19 0.608 2.405 -4.192 154 1HB ALA 19 2HB ALA 19 -0.940 0.784 -3.175 155 2HB ALA 19 1HB ALA 19 -2.084 1.001 -4.520 156 3HB ALA 19 3HB ALA 19 -0.494 0.261 -4.813 157 H LYS 20 H LYS 20 -2.425 2.994 -5.929 158 HA LYS 20 HA LYS 20 -1.567 2.244 -8.509 159 1HB LYS 20 2HB LYS 20 -3.743 4.132 -7.564 160 2HB LYS 20 1HB LYS 20 -3.484 3.769 -9.272 161 1HG LYS 20 2HG LYS 20 -5.287 2.389 -8.268 162 2HG LYS 20 1HG LYS 20 -3.972 1.423 -8.940 163 1HD LYS 20 2HD LYS 20 -3.108 0.927 -6.728 164 2HD LYS 20 1HD LYS 20 -4.243 2.045 -5.966 165 1HE LYS 20 2HE LYS 20 -6.136 0.584 -6.770 166 2HE LYS 20 1HE LYS 20 -4.931 -0.547 -7.429 167 1HZ LYS 20 2HZ LYS 20 -4.016 -0.796 -5.225 168 2HZ LYS 20 1HZ LYS 20 -5.166 0.284 -4.595 169 3HZ LYS 20 3HZ LYS 20 -5.664 -1.205 -5.241 170 H LYS 21 H LYS 21 -1.751 5.503 -7.084 171 HA LYS 21 HA LYS 21 -0.484 6.956 -9.155 172 1HB LYS 21 2HB LYS 21 -0.453 7.410 -6.138 173 2HB LYS 21 1HB LYS 21 0.104 8.588 -7.335 174 1HG LYS 21 2HG LYS 21 -2.141 8.716 -8.311 175 2HG LYS 21 1HG LYS 21 -2.733 7.470 -7.202 176 1HD LYS 21 2HD LYS 21 -2.182 8.994 -5.272 177 2HD LYS 21 1HD LYS 21 -1.702 10.241 -6.435 178 1HE LYS 21 2HE LYS 21 -4.497 9.022 -6.211 179 2HE LYS 21 1HE LYS 21 -4.009 10.613 -5.585 180 1HZ LYS 21 1HZ LYS 21 -3.906 9.760 -8.420 181 2HZ LYS 21 3HZ LYS 21 -5.071 10.785 -7.730 182 3HZ LYS 21 2HZ LYS 21 -3.450 11.281 -7.818 183 H CYS 22 H CYS 22 0.814 5.256 -6.378 184 HA CYS 22 HA CYS 22 3.572 5.989 -6.680 185 1HB CYS 22 2HB CYS 22 2.507 5.301 -4.548 186 2HB CYS 22 1HB CYS 22 2.274 3.668 -5.191 187 H SER 23 H SER 23 5.247 4.206 -6.811 188 HA SER 23 HA SER 23 4.732 2.287 -9.006 189 1HB SER 23 2HB SER 23 6.640 3.214 -10.302 190 2HB SER 23 1HB SER 23 5.373 4.435 -10.069 191 HG SER 23 HG SER 23 6.637 5.225 -8.261 192 H GLY 24 H GLY 24 7.095 1.423 -9.616 193 1HA GLY 24 2HA GLY 24 9.076 0.343 -8.867 194 2HA GLY 24 1HA GLY 24 8.578 0.613 -7.189 195 H ASP 25 H ASP 25 9.460 -1.734 -7.559 196 HA ASP 25 HA ASP 25 7.925 -3.787 -8.721 197 1HB ASP 25 2HB ASP 25 9.776 -3.922 -6.294 198 2HB ASP 25 1HB ASP 25 9.233 -5.310 -7.257 199 H ILE 26 H ILE 26 7.918 -2.544 -5.414 200 HA ILE 26 HA ILE 26 6.105 -4.420 -4.286 201 HB ILE 26 HB ILE 26 6.496 -1.546 -3.400 202 1HG1 ILE 26 2HG1 ILE 26 8.726 -2.501 -3.654 203 2HG1 ILE 26 1HG1 ILE 26 8.326 -2.296 -1.949 204 1HG2 ILE 26 1HG2 ILE 26 5.734 -4.064 -1.860 205 2HG2 ILE 26 3HG2 ILE 26 6.016 -2.459 -1.151 206 3HG2 ILE 26 2HG2 ILE 26 4.658 -2.711 -2.269 207 1HD1 ILE 26 1HD1 ILE 26 8.223 -4.936 -3.488 208 2HD1 ILE 26 3HD1 ILE 26 9.487 -4.443 -2.338 209 3HD1 ILE 26 2HD1 ILE 26 7.830 -4.730 -1.763 210 H ALA 27 H ALA 27 5.595 -1.168 -5.624 211 HA ALA 27 HA ALA 27 2.824 -0.902 -5.260 212 1HB ALA 27 2HB ALA 27 4.254 0.943 -6.075 213 2HB ALA 27 1HB ALA 27 4.521 0.076 -7.604 214 3HB ALA 27 3HB ALA 27 2.896 0.667 -7.187 215 H THR 28 H THR 28 4.617 -2.403 -7.906 216 HA THR 28 HA THR 28 2.450 -3.156 -9.565 217 HB THR 28 HB THR 28 5.165 -4.505 -9.220 218 HG1 THR 28 HG1 THR 28 4.276 -2.438 -10.977 219 1HG2 THR 28 1HG2 THR 28 3.233 -4.592 -11.581 220 2HG2 THR 28 3HG2 THR 28 4.868 -5.288 -11.544 221 3HG2 THR 28 2HG2 THR 28 3.599 -5.949 -10.491 222 H TYR 29 H TYR 29 3.999 -4.815 -6.847 223 HA TYR 29 HA TYR 29 2.683 -7.322 -7.099 224 1HB TYR 29 2HB TYR 29 4.652 -7.145 -5.717 225 2HB TYR 29 1HB TYR 29 3.896 -5.928 -4.683 226 HD1 TYR 29 1HD TYR 29 3.029 -9.379 -5.942 227 HD2 TYR 29 2HD TYR 29 3.247 -6.694 -2.598 228 HE1 TYR 29 1HE TYR 29 2.130 -11.146 -4.466 229 HE2 TYR 29 2HE TYR 29 2.367 -8.466 -1.119 230 HH TYR 29 HH TYR 29 1.440 -11.672 -2.399 231 H ILE 30 H ILE 30 1.968 -4.620 -4.892 232 HA ILE 30 HA ILE 30 -0.387 -5.573 -3.727 233 HB ILE 30 HB ILE 30 0.498 -2.739 -4.385 234 1HG1 ILE 30 2HG1 ILE 30 0.653 -4.268 -1.760 235 2HG1 ILE 30 1HG1 ILE 30 1.993 -4.117 -2.902 236 1HG2 ILE 30 1HG2 ILE 30 -1.732 -3.600 -2.492 237 2HG2 ILE 30 3HG2 ILE 30 -1.090 -1.950 -2.645 238 3HG2 ILE 30 2HG2 ILE 30 -1.931 -2.699 -4.014 239 1HD1 ILE 30 1HD1 ILE 30 0.621 -1.791 -1.476 240 2HD1 ILE 30 3HD1 ILE 30 2.208 -2.477 -1.066 241 3HD1 ILE 30 2HD1 ILE 30 1.972 -1.660 -2.625 242 H LYS 31 H LYS 31 0.012 -3.597 -6.622 243 HA LYS 31 HA LYS 31 -2.632 -3.253 -7.468 244 1HB LYS 31 2HB LYS 31 -0.697 -2.133 -8.464 245 2HB LYS 31 1HB LYS 31 -0.065 -3.655 -9.066 246 1HG LYS 31 2HG LYS 31 -2.687 -2.416 -9.991 247 2HG LYS 31 1HG LYS 31 -1.135 -2.148 -10.787 248 1HD LYS 31 2HD LYS 31 -2.662 -4.787 -10.599 249 2HD LYS 31 1HD LYS 31 -2.387 -3.795 -12.022 250 1HE LYS 31 2HE LYS 31 -0.004 -4.282 -12.021 251 2HE LYS 31 1HE LYS 31 -0.136 -5.159 -10.481 252 1HZ LYS 31 1HZ LYS 31 -1.482 -5.887 -13.013 253 2HZ LYS 31 3HZ LYS 31 -0.123 -6.656 -12.346 254 3HZ LYS 31 2HZ LYS 31 -1.614 -6.719 -11.540 255 H ARG 32 H ARG 32 -0.389 -5.899 -8.208 256 HA ARG 32 HA ARG 32 -2.050 -7.380 -9.952 257 1HB ARG 32 2HB ARG 32 0.358 -7.750 -9.854 258 2HB ARG 32 1HB ARG 32 0.250 -8.292 -8.170 259 1HG ARG 32 2HG ARG 32 -1.141 -10.214 -8.876 260 2HG ARG 32 1HG ARG 32 -1.020 -9.691 -10.565 261 1HD ARG 32 2HD ARG 32 1.423 -10.080 -10.513 262 2HD ARG 32 1HD ARG 32 1.319 -10.547 -8.796 263 HE ARG 32 HE ARG 32 -0.505 -12.137 -10.283 264 1HH1 ARG 32 2HH2 ARG 32 2.953 -11.666 -9.880 265 2HH1 ARG 32 1HH2 ARG 32 3.341 -13.307 -10.283 266 1HH2 ARG 32 2HH1 ARG 32 0.020 -14.279 -10.804 267 2HH2 ARG 32 1HH1 ARG 32 1.677 -14.787 -10.806 268 H GLU 33 H GLU 33 -1.532 -7.709 -6.456 269 HA GLU 33 HA GLU 33 -3.050 -10.085 -6.093 270 1HB GLU 33 2HB GLU 33 -2.418 -7.866 -4.100 271 2HB GLU 33 1HB GLU 33 -3.008 -9.486 -3.699 272 1HG GLU 33 2HG GLU 33 -0.349 -8.943 -5.087 273 2HG GLU 33 1HG GLU 33 -0.532 -9.185 -3.345 274 H CYS 34 H CYS 34 -3.911 -6.711 -5.390 275 HA CYS 34 HA CYS 34 -6.592 -7.105 -4.625 276 1HB CYS 34 2HB CYS 34 -5.543 -4.985 -4.189 277 2HB CYS 34 1HB CYS 34 -5.184 -4.725 -5.907 278 H GLY 35 H GLY 35 -5.305 -6.176 -7.794 279 1HA GLY 35 2HA GLY 35 -7.738 -5.920 -9.198 280 2HA GLY 35 1HA GLY 35 -6.153 -6.191 -9.941 281 H LYS 36 H LYS 36 -5.401 -8.571 -9.320 282 HA LYS 36 HA LYS 36 -7.055 -10.411 -10.782 283 1HB LYS 36 2HB LYS 36 -4.530 -10.411 -10.736 284 2HB LYS 36 1HB LYS 36 -4.616 -10.972 -9.059 285 1HG LYS 36 2HG LYS 36 -5.732 -13.043 -9.766 286 2HG LYS 36 1HG LYS 36 -5.781 -12.474 -11.437 287 1HD LYS 36 2HD LYS 36 -4.007 -14.050 -11.320 288 2HD LYS 36 1HD LYS 36 -3.250 -12.462 -11.427 289 1HE LYS 36 2HE LYS 36 -3.594 -14.006 -8.820 290 2HE LYS 36 1HE LYS 36 -2.127 -14.042 -9.817 291 1HZ LYS 36 2HZ LYS 36 -1.954 -11.652 -9.547 292 2HZ LYS 36 1HZ LYS 36 -3.323 -11.651 -8.541 293 3HZ LYS 36 3HZ LYS 36 -1.916 -12.462 -8.055 294 H LEU 37 H LEU 37 -8.979 -10.325 -9.578 295 HA LEU 37 HA LEU 37 -9.307 -12.322 -7.534 296 1HB LEU 37 2HB LEU 37 -8.325 -10.429 -6.218 297 2HB LEU 37 1HB LEU 37 -9.638 -9.388 -6.752 298 HG LEU 37 HG LEU 37 -9.776 -10.271 -4.410 299 1HD1 LEU 37 2HD1 LEU 37 -11.787 -9.361 -5.462 300 2HD1 LEU 37 1HD1 LEU 37 -12.178 -10.947 -6.163 301 3HD1 LEU 37 3HD1 LEU 37 -12.194 -10.731 -4.407 302 1HD2 LEU 37 1HD2 LEU 37 -8.991 -12.543 -4.743 303 2HD2 LEU 37 3HD2 LEU 37 -10.620 -12.561 -4.027 304 3HD2 LEU 37 2HD2 LEU 37 -10.404 -12.923 -5.756 305 1H TRP 1 1H TRP 1 -3.836 -1.276 8.978 306 2H TRP 1 3H TRP 1 -2.755 -0.037 8.551 307 3H TRP 1 2H TRP 1 -2.525 -0.903 9.994 308 HA TRP 1 HA TRP 1 -3.395 1.192 10.500 309 1HB TRP 1 2HB TRP 1 -5.702 1.824 9.622 310 2HB TRP 1 1HB TRP 1 -4.337 1.929 8.494 311 HD1 TRP 1 1HD TRP 1 -7.361 -0.559 9.276 312 HE1 TRP 1 1HE TRP 1 -7.886 -1.874 7.193 313 HE3 TRP 1 3HE TRP 1 -3.623 1.254 6.292 314 HZ2 TRP 1 2HZ TRP 1 -6.845 -2.102 4.567 315 HZ3 TRP 1 3HZ TRP 1 -3.431 0.424 3.968 316 HH2 TRP 1 2HH TRP 1 -5.037 -1.249 3.110 317 H SER 2 H SER 2 -5.529 -1.619 10.039 318 HA SER 2 HA SER 2 -6.940 -1.205 12.540 319 1HB SER 2 2HB SER 2 -7.829 -2.404 10.436 320 2HB SER 2 1HB SER 2 -6.794 -3.771 10.911 321 HG SER 2 HG SER 2 -8.823 -2.611 12.543 322 H THR 3 H THR 3 -7.078 -3.339 13.984 323 HA THR 3 HA THR 3 -4.636 -3.689 15.379 324 HB THR 3 HB THR 3 -7.125 -5.457 15.321 325 HG1 THR 3 HG1 THR 3 -7.616 -4.203 17.218 326 1HG2 THR 3 1HG2 THR 3 -4.918 -5.302 17.429 327 2HG2 THR 3 3HG2 THR 3 -6.429 -6.232 17.568 328 3HG2 THR 3 2HG2 THR 3 -5.222 -6.679 16.344 329 H ILE 4 H ILE 4 -6.396 -6.022 13.357 330 HA ILE 4 HA ILE 4 -4.094 -7.799 13.122 331 HB ILE 4 HB ILE 4 -6.850 -7.893 11.848 332 1HG1 ILE 4 2HG1 ILE 4 -7.079 -8.025 14.243 333 2HG1 ILE 4 1HG1 ILE 4 -7.391 -9.614 13.536 334 1HG2 ILE 4 1HG2 ILE 4 -4.727 -10.071 11.979 335 2HG2 ILE 4 3HG2 ILE 4 -6.401 -10.292 11.416 336 3HG2 ILE 4 2HG2 ILE 4 -5.297 -9.226 10.521 337 1HD1 ILE 4 2HD1 ILE 4 -5.110 -10.362 14.194 338 2HD1 ILE 4 1HD1 ILE 4 -4.798 -8.765 14.912 339 3HD1 ILE 4 3HD1 ILE 4 -6.055 -9.817 15.601 340 H VAL 5 H VAL 5 -6.022 -5.774 10.934 341 HA VAL 5 HA VAL 5 -4.880 -6.549 8.500 342 HB VAL 5 HB VAL 5 -5.935 -3.782 9.159 343 1HG1 VAL 5 1HG1 VAL 5 -5.699 -5.222 6.494 344 2HG1 VAL 5 3HG1 VAL 5 -6.525 -3.670 6.755 345 3HG1 VAL 5 2HG1 VAL 5 -4.772 -3.798 7.022 346 1HG2 VAL 5 1HG2 VAL 5 -7.611 -5.472 9.794 347 2HG2 VAL 5 3HG2 VAL 5 -8.133 -4.588 8.345 348 3HG2 VAL 5 2HG2 VAL 5 -7.471 -6.233 8.193 349 H LYS 6 H LYS 6 -3.931 -3.838 10.602 350 HA LYS 6 HA LYS 6 -1.941 -2.615 9.131 351 1HB LYS 6 2HB LYS 6 -2.722 -1.884 11.368 352 2HB LYS 6 1HB LYS 6 -1.888 -3.253 12.116 353 1HG LYS 6 2HG LYS 6 0.289 -2.282 11.209 354 2HG LYS 6 1HG LYS 6 -0.638 -0.857 10.713 355 1HD LYS 6 2HD LYS 6 -0.334 -1.901 13.560 356 2HD LYS 6 1HD LYS 6 0.482 -0.491 12.876 357 1HE LYS 6 2HE LYS 6 -2.537 -0.772 13.280 358 2HE LYS 6 1HE LYS 6 -1.435 0.173 14.301 359 1HZ LYS 6 1HZ LYS 6 -1.906 0.609 11.412 360 2HZ LYS 6 3HZ LYS 6 -2.559 1.540 12.673 361 3HZ LYS 6 2HZ LYS 6 -0.881 1.524 12.410 362 H LEU 7 H LEU 7 -1.432 -5.270 11.434 363 HA LEU 7 HA LEU 7 1.299 -5.688 11.167 364 1HB LEU 7 2HB LEU 7 -0.852 -7.823 11.539 365 2HB LEU 7 1HB LEU 7 0.858 -7.990 11.951 366 HG LEU 7 HG LEU 7 -1.074 -6.010 13.213 367 1HD1 LEU 7 2HD1 LEU 7 -1.623 -8.296 13.873 368 2HD1 LEU 7 1HD1 LEU 7 0.070 -8.596 14.337 369 3HD1 LEU 7 3HD1 LEU 7 -0.907 -7.417 15.242 370 1HD2 LEU 7 2HD2 LEU 7 1.815 -6.630 13.945 371 2HD2 LEU 7 1HD2 LEU 7 1.205 -5.116 13.236 372 3HD2 LEU 7 3HD2 LEU 7 0.712 -5.588 14.875 373 H THR 8 H THR 8 -1.303 -6.980 9.176 374 HA THR 8 HA THR 8 0.338 -8.749 7.608 375 HB THR 8 HB THR 8 -2.463 -7.672 7.055 376 HG1 THR 8 HG1 THR 8 -2.267 -8.758 9.077 377 1HG2 THR 8 1HG2 THR 8 -1.058 -10.183 6.030 378 2HG2 THR 8 3HG2 THR 8 -2.762 -9.760 5.748 379 3HG2 THR 8 2HG2 THR 8 -1.472 -8.747 5.062 380 H ILE 9 H ILE 9 -1.417 -5.774 6.647 381 HA ILE 9 HA ILE 9 -0.170 -5.840 4.042 382 HB ILE 9 HB ILE 9 -2.551 -5.247 4.397 383 1HG1 ILE 9 2HG1 ILE 9 -2.607 -3.310 2.795 384 2HG1 ILE 9 1HG1 ILE 9 -0.858 -3.168 2.981 385 1HG2 ILE 9 2HG2 ILE 9 -2.405 -3.828 6.403 386 2HG2 ILE 9 1HG2 ILE 9 -1.530 -2.588 5.482 387 3HG2 ILE 9 3HG2 ILE 9 -3.211 -2.975 5.072 388 1HD1 ILE 9 1HD1 ILE 9 -2.302 -5.621 1.891 389 2HD1 ILE 9 3HD1 ILE 9 -1.442 -4.400 0.925 390 3HD1 ILE 9 2HD1 ILE 9 -0.539 -5.437 2.047 391 H CYS 10 H CYS 10 0.019 -3.629 6.795 392 HA CYS 10 HA CYS 10 1.261 -1.449 5.748 393 1HB CYS 10 2HB CYS 10 1.700 -2.690 8.477 394 2HB CYS 10 1HB CYS 10 2.351 -1.124 8.001 395 HA PRO 11 HA PRO 11 5.795 -3.216 6.457 396 1HB PRO 11 2HB PRO 11 5.963 -5.911 5.684 397 2HB PRO 11 1HB PRO 11 5.949 -5.320 7.374 398 1HG PRO 11 1HG PRO 11 3.621 -6.294 5.678 399 2HG PRO 11 2HG PRO 11 4.045 -6.731 7.368 400 1HD PRO 11 1HD PRO 11 2.149 -4.912 6.967 401 2HD PRO 11 2HD PRO 11 3.407 -4.563 8.197 402 H THR 12 H THR 12 3.732 -4.882 4.097 403 HA THR 12 HA THR 12 5.375 -4.623 1.802 404 HB THR 12 HB THR 12 2.322 -4.643 1.896 405 HG1 THR 12 HG1 THR 12 4.197 -6.797 1.834 406 1HG2 THR 12 2HG2 THR 12 3.235 -4.114 -0.354 407 2HG2 THR 12 1HG2 THR 12 4.250 -5.571 -0.281 408 3HG2 THR 12 3HG2 THR 12 2.478 -5.721 -0.320 409 H LEU 13 H LEU 13 2.755 -2.552 3.029 410 HA LEU 13 HA LEU 13 2.674 -0.663 0.947 411 1HB LEU 13 2HB LEU 13 2.065 -0.176 3.895 412 2HB LEU 13 1HB LEU 13 1.555 0.831 2.531 413 HG LEU 13 HG LEU 13 0.710 -2.024 3.034 414 1HD1 LEU 13 1HD1 LEU 13 -0.860 0.570 3.297 415 2HD1 LEU 13 3HD1 LEU 13 -1.547 -1.063 3.444 416 3HD1 LEU 13 2HD1 LEU 13 -0.344 -0.496 4.623 417 1HD2 LEU 13 2HD2 LEU 13 -0.162 -0.127 0.819 418 2HD2 LEU 13 1HD2 LEU 13 0.805 -1.609 0.630 419 3HD2 LEU 13 3HD2 LEU 13 -0.885 -1.716 1.162 420 H LYS 14 H LYS 14 4.731 -0.739 3.805 421 HA LYS 14 HA LYS 14 5.812 1.905 3.512 422 1HB LYS 14 2HB LYS 14 6.792 -0.546 5.020 423 2HB LYS 14 1HB LYS 14 7.608 1.012 5.099 424 1HG LYS 14 2HG LYS 14 4.776 0.350 6.021 425 2HG LYS 14 1HG LYS 14 6.158 0.752 7.037 426 1HD LYS 14 2HD LYS 14 4.746 2.660 5.126 427 2HD LYS 14 1HD LYS 14 4.535 2.607 6.874 428 1HE LYS 14 2HE LYS 14 5.994 4.453 6.409 429 2HE LYS 14 1HE LYS 14 7.007 3.176 7.105 430 1HZ LYS 14 1HZ LYS 14 6.681 3.717 4.214 431 2HZ LYS 14 3HZ LYS 14 7.997 4.215 5.166 432 3HZ LYS 14 2HZ LYS 14 7.708 2.566 4.911 433 H SER 15 H SER 15 6.933 -1.304 2.519 434 HA SER 15 HA SER 15 9.391 -0.607 1.335 435 1HB SER 15 2HB SER 15 7.394 -2.720 0.399 436 2HB SER 15 1HB SER 15 9.117 -2.635 -0.042 437 HG SER 15 HG SER 15 8.092 -2.914 2.610 438 H MET 16 H MET 16 6.141 -0.662 -0.045 439 HA MET 16 HA MET 16 6.713 0.356 -2.629 440 1HB MET 16 2HB MET 16 4.550 -0.708 -1.943 441 2HB MET 16 1HB MET 16 4.195 0.700 -0.939 442 1HG MET 16 2HG MET 16 4.216 2.138 -2.971 443 2HG MET 16 1HG MET 16 4.546 0.709 -3.966 444 1HE MET 16 1HE MET 16 1.955 2.593 -1.680 445 2HE MET 16 3HE MET 16 0.600 1.441 -1.614 446 3HE MET 16 2HE MET 16 2.136 1.050 -0.810 447 H ALA 17 H ALA 17 5.969 1.942 0.420 448 HA ALA 17 HA ALA 17 5.300 4.532 -0.372 449 1HB ALA 17 2HB ALA 17 5.007 3.706 1.923 450 2HB ALA 17 1HB ALA 17 6.769 3.673 2.153 451 3HB ALA 17 3HB ALA 17 5.936 5.217 1.914 452 H LYS 18 H LYS 18 8.470 3.126 0.182 453 HA LYS 18 HA LYS 18 10.175 5.316 0.069 454 1HB LYS 18 2HB LYS 18 10.540 2.550 -1.172 455 2HB LYS 18 1HB LYS 18 11.847 3.712 -0.883 456 1HG LYS 18 2HG LYS 18 11.458 3.625 1.531 457 2HG LYS 18 1HG LYS 18 10.043 2.592 1.303 458 1HD LYS 18 2HD LYS 18 11.477 0.787 0.418 459 2HD LYS 18 1HD LYS 18 12.904 1.817 0.604 460 1HE LYS 18 2HE LYS 18 12.745 0.222 2.477 461 2HE LYS 18 1HE LYS 18 12.533 1.885 3.068 462 1HZ LYS 18 2HZ LYS 18 10.141 1.544 2.994 463 2HZ LYS 18 1HZ LYS 18 10.374 -0.058 2.480 464 3HZ LYS 18 3HZ LYS 18 10.905 0.423 4.020 465 H LYS 19 H LYS 19 9.038 3.380 -2.705 466 HA LYS 19 HA LYS 19 9.903 5.480 -4.594 467 1HB LYS 19 2HB LYS 19 10.443 3.022 -4.914 468 2HB LYS 19 1HB LYS 19 8.721 2.714 -5.105 469 1HG LYS 19 2HG LYS 19 9.509 2.751 -7.298 470 2HG LYS 19 1HG LYS 19 8.830 4.363 -7.112 471 1HD LYS 19 2HD LYS 19 11.781 3.657 -6.961 472 2HD LYS 19 1HD LYS 19 10.957 4.385 -8.343 473 1HE LYS 19 2HE LYS 19 10.419 6.389 -6.867 474 2HE LYS 19 1HE LYS 19 11.477 5.662 -5.628 475 1HZ LYS 19 1HZ LYS 19 12.288 6.337 -8.384 476 2HZ LYS 19 3HZ LYS 19 12.666 7.224 -6.986 477 3HZ LYS 19 2HZ LYS 19 13.274 5.652 -7.184 478 H CYS 20 H CYS 20 7.860 6.354 -3.010 479 HA CYS 20 HA CYS 20 5.577 6.520 -4.930 480 1HB CYS 20 2HB CYS 20 5.458 6.818 -1.903 481 2HB CYS 20 1HB CYS 20 4.105 7.043 -3.013 482 H GLU 21 H GLU 21 4.205 8.513 -4.169 483 HA GLU 21 HA GLU 21 5.596 10.817 -5.119 484 1HB GLU 21 2HB GLU 21 2.838 10.444 -3.898 485 2HB GLU 21 1HB GLU 21 3.385 11.962 -4.606 486 1HG GLU 21 2HG GLU 21 1.979 10.752 -6.196 487 2HG GLU 21 1HG GLU 21 3.634 10.884 -6.812 488 H GLY 22 H GLY 22 4.840 12.952 -3.876 489 1HA GLY 22 2HA GLY 22 6.800 13.501 -2.012 490 2HA GLY 22 1HA GLY 22 5.340 14.474 -2.222 491 H SER 23 H SER 23 3.327 13.078 -1.245 492 HA SER 23 HA SER 23 4.083 12.035 1.422 493 1HB SER 23 2HB SER 23 2.118 14.323 0.950 494 2HB SER 23 1HB SER 23 2.337 13.478 2.501 495 HG SER 23 HG SER 23 4.582 14.121 2.395 496 H ILE 24 H ILE 24 2.846 10.993 -1.157 497 HA ILE 24 HA ILE 24 0.450 9.667 -0.258 498 HB ILE 24 HB ILE 24 2.575 9.057 -2.324 499 1HG1 ILE 24 2HG1 ILE 24 1.014 10.866 -2.859 500 2HG1 ILE 24 1HG1 ILE 24 0.843 9.502 -3.969 501 1HG2 ILE 24 1HG2 ILE 24 0.198 7.296 -1.696 502 2HG2 ILE 24 3HG2 ILE 24 1.201 7.164 -3.163 503 3HG2 ILE 24 2HG2 ILE 24 1.915 6.863 -1.565 504 1HD1 ILE 24 2HD1 ILE 24 -1.198 8.763 -2.759 505 2HD1 ILE 24 1HD1 ILE 24 -1.027 10.145 -1.649 506 3HD1 ILE 24 3HD1 ILE 24 -1.355 10.423 -3.371 507 H ALA 25 H ALA 25 3.863 8.813 -0.334 508 HA ALA 25 HA ALA 25 3.999 6.494 1.192 509 1HB ALA 25 2HB ALA 25 5.918 7.571 0.047 510 2HB ALA 25 1HB ALA 25 5.881 8.906 1.215 511 3HB ALA 25 3HB ALA 25 6.305 7.266 1.758 512 H THR 26 H THR 26 3.880 9.859 2.283 513 HA THR 26 HA THR 26 4.282 9.503 5.048 514 HB THR 26 HB THR 26 2.605 11.614 3.620 515 HG1 THR 26 HG1 THR 26 4.589 12.788 3.710 516 1HG2 THR 26 1HG2 THR 26 3.931 11.710 6.369 517 2HG2 THR 26 3HG2 THR 26 3.103 13.062 5.564 518 3HG2 THR 26 2HG2 THR 26 2.179 11.630 6.068 519 H MET 27 H MET 27 1.212 9.788 3.255 520 HA MET 27 HA MET 27 -0.537 9.412 5.433 521 1HB MET 27 2HB MET 27 -0.911 8.876 2.471 522 2HB MET 27 1HB MET 27 -2.220 8.718 3.655 523 1HG MET 27 2HG MET 27 -1.839 11.111 4.331 524 2HG MET 27 1HG MET 27 -0.640 11.255 3.039 525 1HE MET 27 1HE MET 27 -1.796 9.616 0.665 526 2HE MET 27 3HE MET 27 -2.782 10.811 -0.205 527 3HE MET 27 2HE MET 27 -1.196 11.276 0.453 528 H ILE 28 H ILE 28 0.877 7.011 3.247 529 HA ILE 28 HA ILE 28 -0.434 4.689 4.099 530 HB ILE 28 HB ILE 28 2.409 5.173 3.166 531 1HG1 ILE 28 2HG1 ILE 28 0.060 3.897 1.734 532 2HG1 ILE 28 1HG1 ILE 28 0.546 5.583 1.552 533 1HG2 ILE 28 1HG2 ILE 28 1.114 2.469 3.655 534 2HG2 ILE 28 3HG2 ILE 28 2.658 2.731 2.804 535 3HG2 ILE 28 2HG2 ILE 28 2.513 3.145 4.521 536 1HD1 ILE 28 2HD1 ILE 28 2.763 4.838 0.672 537 2HD1 ILE 28 1HD1 ILE 28 2.246 3.144 0.833 538 3HD1 ILE 28 3HD1 ILE 28 1.418 4.220 -0.311 539 H LYS 29 H LYS 29 2.562 6.101 5.383 540 HA LYS 29 HA LYS 29 2.997 4.238 7.471 541 1HB LYS 29 2HB LYS 29 4.676 5.891 6.534 542 2HB LYS 29 1HB LYS 29 3.831 7.163 7.427 543 1HG LYS 29 2HG LYS 29 4.314 6.069 9.566 544 2HG LYS 29 1HG LYS 29 5.048 4.691 8.735 545 1HD LYS 29 2HD LYS 29 6.778 6.153 9.651 546 2HD LYS 29 1HD LYS 29 6.852 6.158 7.883 547 1HE LYS 29 2HE LYS 29 5.678 8.343 7.825 548 2HE LYS 29 1HE LYS 29 5.560 8.332 9.601 549 1HZ LYS 29 1HZ LYS 29 8.068 8.276 8.023 550 2HZ LYS 29 3HZ LYS 29 7.432 9.628 8.833 551 3HZ LYS 29 2HZ LYS 29 7.956 8.274 9.718 552 H LYS 30 H LYS 30 1.290 7.323 7.410 553 HA LYS 30 HA LYS 30 0.878 7.694 10.168 554 1HB LYS 30 2HB LYS 30 -0.710 8.612 7.734 555 2HB LYS 30 1HB LYS 30 -1.101 9.138 9.376 556 1HG LYS 30 2HG LYS 30 1.717 9.489 8.351 557 2HG LYS 30 1HG LYS 30 0.460 10.588 7.786 558 1HD LYS 30 2HD LYS 30 1.731 11.532 9.666 559 2HD LYS 30 1HD LYS 30 0.026 11.343 10.062 560 1HE LYS 30 2HE LYS 30 2.107 9.304 10.931 561 2HE LYS 30 1HE LYS 30 1.733 10.747 11.892 562 1HZ LYS 30 1HZ LYS 30 -0.225 8.692 11.038 563 2HZ LYS 30 3HZ LYS 30 0.446 8.846 12.592 564 3HZ LYS 30 2HZ LYS 30 -0.558 10.069 11.972 565 H LYS 31 H LYS 31 -1.294 6.272 7.757 566 HA LYS 31 HA LYS 31 -3.394 5.381 9.398 567 1HB LYS 31 2HB LYS 31 -2.137 4.210 6.876 568 2HB LYS 31 1HB LYS 31 -3.609 3.555 7.594 569 1HG LYS 31 2HG LYS 31 -3.297 6.445 6.677 570 2HG LYS 31 1HG LYS 31 -3.968 5.158 5.673 571 1HD LYS 31 2HD LYS 31 -5.115 6.217 8.293 572 2HD LYS 31 1HD LYS 31 -5.771 6.475 6.673 573 1HE LYS 31 2HE LYS 31 -5.641 3.814 8.168 574 2HE LYS 31 1HE LYS 31 -7.094 4.771 7.822 575 1HZ LYS 31 1HZ LYS 31 -5.306 3.554 5.800 576 2HZ LYS 31 3HZ LYS 31 -6.827 2.961 6.267 577 3HZ LYS 31 2HZ LYS 31 -6.705 4.462 5.479 578 H CYS 32 H CYS 32 -0.590 3.563 8.263 579 HA CYS 32 HA CYS 32 -0.794 1.310 9.989 580 1HB CYS 32 2HB CYS 32 1.482 2.583 8.408 581 2HB CYS 32 1HB CYS 32 1.671 1.059 9.291 582 H ASP 33 H ASP 33 1.283 0.777 11.335 583 HA ASP 33 HA ASP 33 2.512 2.972 12.790 584 1HB ASP 33 2HB ASP 33 0.312 2.726 13.979 585 2HB ASP 33 1HB ASP 33 0.690 1.024 14.294 586 H LYS 34 H LYS 34 4.069 2.266 14.318 587 HA LYS 34 HA LYS 34 5.018 -0.413 14.540 588 1HB LYS 34 2HB LYS 34 7.157 -0.037 13.175 589 2HB LYS 34 1HB LYS 34 5.675 -0.355 12.284 590 1HG LYS 34 2HG LYS 34 6.962 1.371 11.165 591 2HG LYS 34 1HG LYS 34 5.443 2.046 11.756 592 1HD LYS 34 2HD LYS 34 6.625 3.094 13.656 593 2HD LYS 34 1HD LYS 34 8.154 2.386 13.111 594 1HE LYS 34 2HE LYS 34 6.460 4.411 11.567 595 2HE LYS 34 1HE LYS 34 7.957 4.772 12.455 596 1HZ LYS 34 2HZ LYS 34 9.134 3.261 11.012 597 2HZ LYS 34 1HZ LYS 34 7.705 2.913 10.163 598 3HZ LYS 34 3HZ LYS 34 8.365 4.477 10.111 No H/Q in entry = 598 Start of MODEL 7 Raw file had 604 H/Q atoms Start of MODEL 7 1 1H GLY 1 2H GLY 1 3.749 -16.894 0.908 2 2H GLY 1 1H GLY 1 3.728 -17.949 2.239 3 3H GLY 1 3H GLY 1 3.086 -18.451 0.749 4 1HA GLY 1 2HA GLY 1 1.353 -16.809 0.892 5 2HA GLY 1 1HA GLY 1 1.332 -17.908 2.283 6 H VAL 2 H VAL 2 2.974 -14.918 1.274 7 HA VAL 2 HA VAL 2 3.391 -13.863 3.874 8 HB VAL 2 HB VAL 2 4.660 -13.184 1.896 9 1HG1 VAL 2 2HG1 VAL 2 2.935 -13.084 0.174 10 2HG1 VAL 2 1HG1 VAL 2 2.194 -11.670 0.961 11 3HG1 VAL 2 3HG1 VAL 2 3.821 -11.547 0.267 12 1HG2 VAL 2 1HG2 VAL 2 4.739 -11.753 3.848 13 2HG2 VAL 2 3HG2 VAL 2 4.800 -10.760 2.374 14 3HG2 VAL 2 2HG2 VAL 2 3.293 -10.870 3.309 15 H ILE 3 H ILE 3 0.872 -13.206 1.479 16 HA ILE 3 HA ILE 3 -0.993 -12.374 3.611 17 HB ILE 3 HB ILE 3 -0.370 -10.735 1.126 18 1HG1 ILE 3 2HG1 ILE 3 0.104 -10.125 4.067 19 2HG1 ILE 3 1HG1 ILE 3 1.325 -10.410 2.826 20 1HG2 ILE 3 2HG2 ILE 3 -2.782 -10.687 1.572 21 2HG2 ILE 3 1HG2 ILE 3 -2.478 -10.245 3.266 22 3HG2 ILE 3 3HG2 ILE 3 -2.065 -9.112 1.959 23 1HD1 ILE 3 1HD1 ILE 3 -0.565 -8.018 2.883 24 2HD1 ILE 3 3HD1 ILE 3 1.151 -8.019 3.343 25 3HD1 ILE 3 2HD1 ILE 3 0.690 -8.339 1.660 26 HA PRO 4 HA PRO 4 -3.389 -15.049 0.914 27 1HB PRO 4 2HB PRO 4 -5.682 -15.170 2.345 28 2HB PRO 4 1HB PRO 4 -4.153 -15.816 3.032 29 1HG PRO 4 1HG PRO 4 -5.405 -13.061 3.451 30 2HG PRO 4 2HG PRO 4 -4.889 -14.246 4.701 31 1HD PRO 4 1HD PRO 4 -3.240 -12.214 3.893 32 2HD PRO 4 2HD PRO 4 -2.590 -13.834 4.317 33 H LYS 5 H LYS 5 -5.488 -15.108 -0.175 34 HA LYS 5 HA LYS 5 -6.047 -12.878 -1.782 35 1HB LYS 5 2HB LYS 5 -6.625 -15.200 -2.394 36 2HB LYS 5 1HB LYS 5 -7.849 -15.248 -1.113 37 1HG LYS 5 2HG LYS 5 -9.100 -13.414 -2.246 38 2HG LYS 5 1HG LYS 5 -7.876 -13.377 -3.523 39 1HD LYS 5 2HD LYS 5 -9.659 -15.762 -2.869 40 2HD LYS 5 1HD LYS 5 -9.955 -14.603 -4.172 41 1HE LYS 5 2HE LYS 5 -7.797 -15.273 -5.242 42 2HE LYS 5 1HE LYS 5 -7.547 -16.470 -3.950 43 1HZ LYS 5 1HZ LYS 5 -9.845 -16.381 -5.814 44 2HZ LYS 5 3HZ LYS 5 -8.536 -17.460 -5.897 45 3HZ LYS 5 2HZ LYS 5 -9.607 -17.523 -4.581 46 H LYS 6 H LYS 6 -7.712 -14.067 1.104 47 HA LYS 6 HA LYS 6 -9.954 -12.415 1.157 48 1HB LYS 6 2HB LYS 6 -9.606 -14.324 2.675 49 2HB LYS 6 1HB LYS 6 -8.331 -13.435 3.519 50 1HG LYS 6 2HG LYS 6 -10.525 -13.414 4.726 51 2HG LYS 6 1HG LYS 6 -9.912 -11.797 4.354 52 1HD LYS 6 2HD LYS 6 -12.346 -11.965 3.969 53 2HD LYS 6 1HD LYS 6 -11.479 -11.587 2.474 54 1HE LYS 6 2HE LYS 6 -11.644 -14.004 1.802 55 2HE LYS 6 1HE LYS 6 -12.578 -14.323 3.283 56 1HZ LYS 6 2HZ LYS 6 -14.203 -12.716 2.550 57 2HZ LYS 6 1HZ LYS 6 -13.311 -12.419 1.135 58 3HZ LYS 6 3HZ LYS 6 -14.007 -13.947 1.395 59 H ILE 7 H ILE 7 -6.801 -11.795 2.697 60 HA ILE 7 HA ILE 7 -7.399 -9.204 3.672 61 HB ILE 7 HB ILE 7 -4.761 -10.475 2.901 62 1HG1 ILE 7 2HG1 ILE 7 -5.938 -11.587 4.749 63 2HG1 ILE 7 1HG1 ILE 7 -4.429 -10.841 5.279 64 1HG2 ILE 7 1HG2 ILE 7 -5.189 -7.849 4.386 65 2HG2 ILE 7 3HG2 ILE 7 -3.635 -8.698 4.235 66 3HG2 ILE 7 2HG2 ILE 7 -4.437 -8.057 2.788 67 1HD1 ILE 7 2HD1 ILE 7 -5.721 -8.939 6.248 68 2HD1 ILE 7 1HD1 ILE 7 -7.236 -9.705 5.711 69 3HD1 ILE 7 3HD1 ILE 7 -6.223 -10.497 6.937 70 H TRP 8 H TRP 8 -5.836 -10.187 0.622 71 HA TRP 8 HA TRP 8 -5.313 -7.651 -0.426 72 1HB TRP 8 2HB TRP 8 -5.956 -10.279 -1.816 73 2HB TRP 8 1HB TRP 8 -5.458 -8.820 -2.697 74 HD1 TRP 8 1HD TRP 8 -3.795 -11.858 -1.686 75 HE1 TRP 8 1HE TRP 8 -1.356 -11.571 -1.122 76 HE3 TRP 8 3HE TRP 8 -3.738 -6.763 -1.124 77 HZ2 TRP 8 2HZ TRP 8 0.392 -9.431 -0.509 78 HZ3 TRP 8 3HZ TRP 8 -1.615 -5.647 -0.561 79 HH2 TRP 8 2HH TRP 8 0.447 -6.977 -0.258 80 H GLU 9 H GLU 9 -8.304 -9.481 -0.567 81 HA GLU 9 HA GLU 9 -9.778 -7.729 -2.279 82 1HB GLU 9 2HB GLU 9 -10.654 -9.722 -0.148 83 2HB GLU 9 1HB GLU 9 -11.776 -8.875 -1.226 84 1HG GLU 9 2HG GLU 9 -10.797 -9.911 -3.187 85 2HG GLU 9 1HG GLU 9 -9.487 -10.630 -2.240 86 H THR 10 H THR 10 -9.551 -8.010 1.242 87 HA THR 10 HA THR 10 -11.411 -6.013 1.979 88 HB THR 10 HB THR 10 -8.944 -7.061 3.433 89 HG1 THR 10 HG1 THR 10 -10.580 -8.607 2.875 90 1HG2 THR 10 1HG2 THR 10 -11.347 -5.579 4.596 91 2HG2 THR 10 3HG2 THR 10 -10.037 -6.343 5.528 92 3HG2 THR 10 2HG2 THR 10 -9.687 -4.943 4.490 93 H VAL 11 H VAL 11 -7.924 -5.817 1.449 94 HA VAL 11 HA VAL 11 -7.611 -3.152 2.446 95 HB VAL 11 HB VAL 11 -5.341 -3.266 1.589 96 1HG1 VAL 11 1HG1 VAL 11 -6.191 -5.815 3.006 97 2HG1 VAL 11 3HG1 VAL 11 -4.522 -5.227 2.871 98 3HG1 VAL 11 2HG1 VAL 11 -5.732 -4.277 3.754 99 1HG2 VAL 11 2HG2 VAL 11 -6.105 -5.892 0.288 100 2HG2 VAL 11 1HG2 VAL 11 -5.643 -4.391 -0.546 101 3HG2 VAL 11 3HG2 VAL 11 -4.449 -5.262 0.440 102 H CYS 12 H CYS 12 -8.239 -4.468 -0.706 103 HA CYS 12 HA CYS 12 -7.487 -3.015 -2.703 104 1HB CYS 12 2HB CYS 12 -10.274 -3.852 -2.002 105 2HB CYS 12 1HB CYS 12 -10.064 -2.815 -3.409 106 HA PRO 13 HA PRO 13 -10.202 0.934 -2.457 107 1HB PRO 13 2HB PRO 13 -11.531 1.544 -0.119 108 2HB PRO 13 1HB PRO 13 -12.243 0.539 -1.420 109 1HG PRO 13 1HG PRO 13 -10.790 -0.378 1.104 110 2HG PRO 13 2HG PRO 13 -12.384 -0.910 0.469 111 1HD PRO 13 1HD PRO 13 -10.183 -2.375 -0.048 112 2HD PRO 13 2HD PRO 13 -11.400 -2.103 -1.339 113 H THR 14 H THR 14 -8.975 0.209 0.804 114 HA THR 14 HA THR 14 -8.136 2.848 1.459 115 HB THR 14 HB THR 14 -7.071 0.220 2.586 116 HG1 THR 14 HG1 THR 14 -8.779 0.520 4.116 117 1HG2 THR 14 1HG2 THR 14 -7.254 3.024 3.797 118 2HG2 THR 14 3HG2 THR 14 -6.704 1.567 4.652 119 3HG2 THR 14 2HG2 THR 14 -5.757 2.207 3.291 120 H VAL 15 H VAL 15 -6.340 0.049 0.227 121 HA VAL 15 HA VAL 15 -3.800 1.369 0.165 122 HB VAL 15 HB VAL 15 -2.971 -0.544 -1.050 123 1HG1 VAL 15 1HG1 VAL 15 -4.795 -1.297 1.260 124 2HG1 VAL 15 3HG1 VAL 15 -3.457 -2.294 0.636 125 3HG1 VAL 15 2HG1 VAL 15 -3.121 -0.705 1.364 126 1HG2 VAL 15 2HG2 VAL 15 -5.841 -1.527 -1.237 127 2HG2 VAL 15 1HG2 VAL 15 -4.799 -1.030 -2.587 128 3HG2 VAL 15 3HG2 VAL 15 -4.396 -2.476 -1.637 129 H GLU 16 H GLU 16 -6.402 1.135 -2.118 130 HA GLU 16 HA GLU 16 -5.254 1.426 -4.588 131 1HB GLU 16 2HB GLU 16 -7.642 1.166 -4.280 132 2HB GLU 16 1HB GLU 16 -7.776 2.769 -3.549 133 1HG GLU 16 2HG GLU 16 -7.106 3.807 -5.711 134 2HG GLU 16 1HG GLU 16 -6.951 2.194 -6.431 135 HA PRO 17 HA PRO 17 -5.196 6.316 -4.369 136 1HB PRO 17 2HB PRO 17 -4.680 7.328 -1.811 137 2HB PRO 17 1HB PRO 17 -6.299 7.256 -2.577 138 1HG PRO 17 1HG PRO 17 -4.999 5.260 -0.677 139 2HG PRO 17 2HG PRO 17 -6.645 5.973 -0.607 140 1HD PRO 17 1HD PRO 17 -6.349 3.535 -1.651 141 2HD PRO 17 2HD PRO 17 -7.388 4.716 -2.518 142 H TRP 18 H TRP 18 -3.318 4.626 -1.848 143 HA TRP 18 HA TRP 18 -0.879 6.042 -2.306 144 1HB TRP 18 2HB TRP 18 -1.224 3.262 -1.099 145 2HB TRP 18 1HB TRP 18 0.213 4.295 -0.972 146 HD1 TRP 18 1HD TRP 18 -1.017 7.134 -0.067 147 HE1 TRP 18 1HE TRP 18 -2.114 7.423 2.175 148 HE3 TRP 18 3HE TRP 18 -2.143 2.233 0.851 149 HZ2 TRP 18 2HZ TRP 18 -3.322 5.765 4.128 150 HZ3 TRP 18 3HZ TRP 18 -3.314 1.641 2.952 151 HH2 TRP 18 2HH TRP 18 -3.894 3.404 4.589 152 H ALA 19 H ALA 19 -1.774 2.722 -3.173 153 HA ALA 19 HA ALA 19 0.507 1.925 -4.527 154 1HB ALA 19 1HB ALA 19 -2.387 1.106 -5.044 155 2HB ALA 19 3HB ALA 19 -0.955 0.201 -5.582 156 3HB ALA 19 2HB ALA 19 -1.290 0.386 -3.845 157 H LYS 20 H LYS 20 -2.460 3.165 -6.038 158 HA LYS 20 HA LYS 20 -1.586 3.235 -8.709 159 1HB LYS 20 2HB LYS 20 -3.658 4.786 -7.148 160 2HB LYS 20 1HB LYS 20 -3.313 5.213 -8.823 161 1HG LYS 20 2HG LYS 20 -5.279 3.718 -8.563 162 2HG LYS 20 1HG LYS 20 -4.039 3.088 -9.638 163 1HD LYS 20 2HD LYS 20 -4.231 2.171 -6.748 164 2HD LYS 20 1HD LYS 20 -5.250 1.471 -8.004 165 1HE LYS 20 2HE LYS 20 -2.187 1.399 -7.953 166 2HE LYS 20 1HE LYS 20 -3.287 0.059 -7.600 167 1HZ LYS 20 1HZ LYS 20 -3.125 1.522 -10.168 168 2HZ LYS 20 3HZ LYS 20 -2.460 -0.009 -9.853 169 3HZ LYS 20 2HZ LYS 20 -4.144 0.207 -9.824 170 H LYS 21 H LYS 21 -1.478 5.808 -6.263 171 HA LYS 21 HA LYS 21 0.244 7.505 -7.930 172 1HB LYS 21 2HB LYS 21 -0.756 7.830 -5.072 173 2HB LYS 21 1HB LYS 21 0.125 9.055 -5.999 174 1HG LYS 21 2HG LYS 21 -1.718 9.177 -7.634 175 2HG LYS 21 1HG LYS 21 -2.589 7.894 -6.778 176 1HD LYS 21 2HD LYS 21 -3.526 10.095 -6.221 177 2HD LYS 21 1HD LYS 21 -2.821 9.327 -4.792 178 1HE LYS 21 2HE LYS 21 -2.284 11.742 -4.870 179 2HE LYS 21 1HE LYS 21 -0.806 10.765 -4.995 180 1HZ LYS 21 1HZ LYS 21 -2.290 11.976 -7.255 181 2HZ LYS 21 3HZ LYS 21 -0.829 12.545 -6.601 182 3HZ LYS 21 2HZ LYS 21 -0.881 11.038 -7.381 183 H CYS 22 H CYS 22 1.568 5.236 -7.706 184 HA CYS 22 HA CYS 22 3.953 5.957 -6.172 185 1HB CYS 22 2HB CYS 22 2.440 4.636 -4.587 186 2HB CYS 22 1HB CYS 22 2.625 3.250 -5.672 187 H SER 23 H SER 23 5.676 4.266 -6.506 188 HA SER 23 HA SER 23 5.470 2.770 -9.053 189 1HB SER 23 2HB SER 23 7.574 4.900 -8.435 190 2HB SER 23 1HB SER 23 7.659 3.770 -9.804 191 HG SER 23 HG SER 23 5.542 5.634 -9.322 192 H GLY 24 H GLY 24 7.739 1.764 -9.462 193 1HA GLY 24 2HA GLY 24 9.507 0.395 -8.718 194 2HA GLY 24 1HA GLY 24 8.999 0.661 -7.044 195 H ASP 25 H ASP 25 9.638 -1.731 -7.439 196 HA ASP 25 HA ASP 25 7.968 -3.582 -8.754 197 1HB ASP 25 2HB ASP 25 9.799 -3.951 -6.341 198 2HB ASP 25 1HB ASP 25 9.043 -5.285 -7.231 199 H ILE 26 H ILE 26 7.964 -2.504 -5.389 200 HA ILE 26 HA ILE 26 5.989 -4.303 -4.413 201 HB ILE 26 HB ILE 26 6.661 -1.545 -3.347 202 1HG1 ILE 26 2HG1 ILE 26 8.746 -2.783 -3.618 203 2HG1 ILE 26 1HG1 ILE 26 8.343 -2.584 -1.915 204 1HG2 ILE 26 1HG2 ILE 26 5.518 -4.013 -1.970 205 2HG2 ILE 26 3HG2 ILE 26 5.984 -2.503 -1.156 206 3HG2 ILE 26 2HG2 ILE 26 4.651 -2.506 -2.328 207 1HD1 ILE 26 1HD1 ILE 26 7.920 -5.132 -3.553 208 2HD1 ILE 26 3HD1 ILE 26 9.214 -4.854 -2.366 209 3HD1 ILE 26 2HD1 ILE 26 7.522 -4.938 -1.829 210 H ALA 27 H ALA 27 5.745 -0.957 -5.591 211 HA ALA 27 HA ALA 27 3.002 -0.495 -5.208 212 1HB ALA 27 2HB ALA 27 4.571 1.258 -5.954 213 2HB ALA 27 1HB ALA 27 4.773 0.434 -7.518 214 3HB ALA 27 3HB ALA 27 3.199 1.134 -7.079 215 H THR 28 H THR 28 4.670 -1.956 -7.960 216 HA THR 28 HA THR 28 2.434 -2.539 -9.597 217 HB THR 28 HB THR 28 5.107 -4.000 -9.391 218 HG1 THR 28 HG1 THR 28 4.263 -1.797 -10.998 219 1HG2 THR 28 1HG2 THR 28 3.127 -3.872 -11.713 220 2HG2 THR 28 3HG2 THR 28 4.737 -4.630 -11.752 221 3HG2 THR 28 2HG2 THR 28 3.463 -5.307 -10.714 222 H TYR 29 H TYR 29 4.002 -4.394 -7.034 223 HA TYR 29 HA TYR 29 2.698 -6.885 -7.384 224 1HB TYR 29 2HB TYR 29 4.667 -6.728 -6.000 225 2HB TYR 29 1HB TYR 29 3.913 -5.540 -4.936 226 HD1 TYR 29 1HD TYR 29 3.209 -9.023 -6.205 227 HD2 TYR 29 2HD TYR 29 3.166 -6.299 -2.886 228 HE1 TYR 29 1HE TYR 29 2.412 -10.836 -4.724 229 HE2 TYR 29 2HE TYR 29 2.369 -8.111 -1.408 230 HH TYR 29 HH TYR 29 1.739 -11.397 -2.661 231 H ILE 30 H ILE 30 2.037 -4.374 -4.973 232 HA ILE 30 HA ILE 30 -0.301 -5.346 -3.826 233 HB ILE 30 HB ILE 30 0.627 -2.491 -4.311 234 1HG1 ILE 30 2HG1 ILE 30 0.847 -4.139 -1.766 235 2HG1 ILE 30 1HG1 ILE 30 2.124 -4.097 -2.988 236 1HG2 ILE 30 1HG2 ILE 30 -1.513 -3.460 -2.367 237 2HG2 ILE 30 3HG2 ILE 30 -0.842 -1.813 -2.425 238 3HG2 ILE 30 2HG2 ILE 30 -1.776 -2.436 -3.797 239 1HD1 ILE 30 1HD1 ILE 30 1.053 -1.670 -1.474 240 2HD1 ILE 30 3HD1 ILE 30 2.597 -2.495 -1.163 241 3HD1 ILE 30 2HD1 ILE 30 2.341 -1.654 -2.705 242 H LYS 31 H LYS 31 0.027 -3.148 -6.581 243 HA LYS 31 HA LYS 31 -2.629 -2.665 -7.272 244 1HB LYS 31 2HB LYS 31 -0.755 -1.552 -8.341 245 2HB LYS 31 1HB LYS 31 -0.164 -3.062 -9.020 246 1HG LYS 31 2HG LYS 31 -2.841 -1.836 -9.769 247 2HG LYS 31 1HG LYS 31 -1.339 -1.451 -10.615 248 1HD LYS 31 2HD LYS 31 -2.753 -4.160 -10.518 249 2HD LYS 31 1HD LYS 31 -2.591 -3.073 -11.891 250 1HE LYS 31 2HE LYS 31 -0.178 -3.450 -12.006 251 2HE LYS 31 1HE LYS 31 -0.229 -4.458 -10.543 252 1HZ LYS 31 1HZ LYS 31 -1.645 -5.021 -13.078 253 2HZ LYS 31 3HZ LYS 31 -0.230 -5.786 -12.532 254 3HZ LYS 31 2HZ LYS 31 -1.682 -5.979 -11.675 255 H ARG 32 H ARG 32 -0.550 -5.329 -8.350 256 HA ARG 32 HA ARG 32 -2.422 -6.710 -9.949 257 1HB ARG 32 2HB ARG 32 0.014 -7.115 -10.018 258 2HB ARG 32 1HB ARG 32 -0.048 -7.826 -8.396 259 1HG ARG 32 2HG ARG 32 -1.525 -9.631 -9.224 260 2HG ARG 32 1HG ARG 32 -1.481 -8.923 -10.850 261 1HD ARG 32 2HD ARG 32 0.963 -9.321 -10.966 262 2HD ARG 32 1HD ARG 32 0.935 -10.002 -9.320 263 HE ARG 32 HE ARG 32 -0.966 -11.412 -10.853 264 1HH1 ARG 32 2HH2 ARG 32 2.509 -10.919 -10.742 265 2HH1 ARG 32 1HH2 ARG 32 2.867 -12.474 -11.417 266 1HH2 ARG 32 2HH1 ARG 32 -0.477 -13.438 -11.740 267 2HH2 ARG 32 1HH1 ARG 32 1.174 -13.903 -11.982 268 H GLU 33 H GLU 33 -1.755 -6.942 -6.470 269 HA GLU 33 HA GLU 33 -3.069 -9.377 -5.930 270 1HB GLU 33 2HB GLU 33 -2.927 -6.986 -4.051 271 2HB GLU 33 1HB GLU 33 -3.184 -8.677 -3.621 272 1HG GLU 33 2HG GLU 33 -0.626 -7.392 -4.628 273 2HG GLU 33 1HG GLU 33 -0.917 -8.128 -3.061 274 H CYS 34 H CYS 34 -4.326 -6.077 -5.509 275 HA CYS 34 HA CYS 34 -7.012 -6.841 -4.921 276 1HB CYS 34 2HB CYS 34 -6.136 -4.640 -4.287 277 2HB CYS 34 1HB CYS 34 -5.900 -4.210 -5.994 278 H GLY 35 H GLY 35 -5.479 -5.686 -7.904 279 1HA GLY 35 2HA GLY 35 -7.796 -5.497 -9.521 280 2HA GLY 35 1HA GLY 35 -6.135 -5.620 -10.118 281 H LYS 36 H LYS 36 -5.193 -7.872 -9.916 282 HA LYS 36 HA LYS 36 -6.771 -9.826 -11.291 283 1HB LYS 36 2HB LYS 36 -4.291 -9.617 -11.494 284 2HB LYS 36 1HB LYS 36 -4.120 -10.192 -9.828 285 1HG LYS 36 2HG LYS 36 -5.181 -12.344 -10.449 286 2HG LYS 36 1HG LYS 36 -5.351 -11.781 -12.117 287 1HD LYS 36 2HD LYS 36 -2.715 -12.180 -10.633 288 2HD LYS 36 1HD LYS 36 -3.403 -13.299 -11.815 289 1HE LYS 36 2HE LYS 36 -2.478 -10.442 -12.392 290 2HE LYS 36 1HE LYS 36 -1.627 -11.936 -12.843 291 1HZ LYS 36 2HZ LYS 36 -3.513 -12.569 -14.178 292 2HZ LYS 36 1HZ LYS 36 -4.330 -11.143 -13.749 293 3HZ LYS 36 3HZ LYS 36 -2.905 -11.061 -14.672 294 H LEU 37 H LEU 37 -8.578 -10.135 -10.078 295 HA LEU 37 HA LEU 37 -8.476 -12.057 -7.900 296 1HB LEU 37 2HB LEU 37 -7.989 -9.918 -6.740 297 2HB LEU 37 1HB LEU 37 -9.439 -9.200 -7.432 298 HG LEU 37 HG LEU 37 -9.539 -9.846 -5.007 299 1HD1 LEU 37 2HD1 LEU 37 -11.605 -9.399 -6.226 300 2HD1 LEU 37 1HD1 LEU 37 -11.698 -11.090 -6.762 301 3HD1 LEU 37 3HD1 LEU 37 -11.843 -10.700 -5.044 302 1HD2 LEU 37 1HD2 LEU 37 -8.360 -11.966 -5.061 303 2HD2 LEU 37 3HD2 LEU 37 -10.000 -12.200 -4.410 304 3HD2 LEU 37 2HD2 LEU 37 -9.629 -12.688 -6.079 305 1H TRP 1 1H TRP 1 -5.198 -1.986 9.273 306 2H TRP 1 3H TRP 1 -4.485 -0.476 8.962 307 3H TRP 1 2H TRP 1 -4.096 -1.317 10.382 308 HA TRP 1 HA TRP 1 -5.542 0.427 10.916 309 1HB TRP 1 2HB TRP 1 -7.880 0.441 9.897 310 2HB TRP 1 1HB TRP 1 -6.543 0.969 8.862 311 HD1 TRP 1 1HD TRP 1 -8.866 -2.231 9.364 312 HE1 TRP 1 1HE TRP 1 -8.885 -3.563 7.220 313 HE3 TRP 1 3HE TRP 1 -5.435 0.518 6.756 314 HZ2 TRP 1 2HZ TRP 1 -7.622 -3.421 4.682 315 HZ3 TRP 1 3HZ TRP 1 -4.858 -0.150 4.442 316 HH2 TRP 1 2HH TRP 1 -5.961 -2.098 3.405 317 H SER 2 H SER 2 -6.805 -2.828 10.175 318 HA SER 2 HA SER 2 -8.270 -2.992 12.698 319 1HB SER 2 2HB SER 2 -8.999 -4.130 10.552 320 2HB SER 2 1HB SER 2 -7.586 -5.201 10.713 321 HG SER 2 HG SER 2 -9.492 -6.130 11.635 322 H THR 3 H THR 3 -7.881 -4.956 14.113 323 HA THR 3 HA THR 3 -5.344 -4.888 15.332 324 HB THR 3 HB THR 3 -7.445 -7.100 15.420 325 HG1 THR 3 HG1 THR 3 -7.019 -4.810 17.071 326 1HG2 THR 3 1HG2 THR 3 -5.220 -6.447 17.413 327 2HG2 THR 3 3HG2 THR 3 -6.494 -7.668 17.635 328 3HG2 THR 3 2HG2 THR 3 -5.274 -7.880 16.360 329 H ILE 4 H ILE 4 -6.745 -7.424 13.271 330 HA ILE 4 HA ILE 4 -4.221 -8.818 12.932 331 HB ILE 4 HB ILE 4 -6.972 -9.167 11.714 332 1HG1 ILE 4 2HG1 ILE 4 -6.945 -11.351 12.937 333 2HG1 ILE 4 1HG1 ILE 4 -5.431 -10.868 13.702 334 1HG2 ILE 4 1HG2 ILE 4 -4.523 -10.896 11.186 335 2HG2 ILE 4 3HG2 ILE 4 -6.191 -11.303 10.722 336 3HG2 ILE 4 2HG2 ILE 4 -5.392 -9.892 10.000 337 1HD1 ILE 4 1HD1 ILE 4 -8.098 -9.416 14.014 338 2HD1 ILE 4 3HD1 ILE 4 -7.371 -10.528 15.195 339 3HD1 ILE 4 2HD1 ILE 4 -6.571 -8.992 14.834 340 H VAL 5 H VAL 5 -6.377 -6.962 10.794 341 HA VAL 5 HA VAL 5 -4.978 -7.436 8.401 342 HB VAL 5 HB VAL 5 -6.666 -4.988 9.007 343 1HG1 VAL 5 1HG1 VAL 5 -5.975 -6.325 6.365 344 2HG1 VAL 5 3HG1 VAL 5 -7.136 -4.993 6.574 345 3HG1 VAL 5 2HG1 VAL 5 -5.413 -4.734 6.931 346 1HG2 VAL 5 1HG2 VAL 5 -7.950 -7.022 9.559 347 2HG2 VAL 5 3HG2 VAL 5 -8.582 -6.262 8.083 348 3HG2 VAL 5 2HG2 VAL 5 -7.559 -7.714 7.969 349 H LYS 6 H LYS 6 -4.697 -4.671 10.624 350 HA LYS 6 HA LYS 6 -3.019 -2.979 9.201 351 1HB LYS 6 2HB LYS 6 -4.015 -2.554 11.470 352 2HB LYS 6 1HB LYS 6 -2.772 -3.597 12.186 353 1HG LYS 6 2HG LYS 6 -1.030 -2.060 11.208 354 2HG LYS 6 1HG LYS 6 -2.336 -1.004 10.653 355 1HD LYS 6 2HD LYS 6 -1.624 -1.642 13.542 356 2HD LYS 6 1HD LYS 6 -1.315 -0.129 12.684 357 1HE LYS 6 2HE LYS 6 -3.194 0.319 14.054 358 2HE LYS 6 1HE LYS 6 -3.862 0.096 12.423 359 1HZ LYS 6 1HZ LYS 6 -3.747 -1.963 14.549 360 2HZ LYS 6 3HZ LYS 6 -5.127 -1.091 14.081 361 3HZ LYS 6 2HZ LYS 6 -4.399 -2.173 12.995 362 H LEU 7 H LEU 7 -2.026 -5.576 11.398 363 HA LEU 7 HA LEU 7 0.760 -5.411 11.159 364 1HB LEU 7 2HB LEU 7 -0.944 -7.919 11.519 365 2HB LEU 7 1HB LEU 7 0.774 -7.769 11.910 366 HG LEU 7 HG LEU 7 -1.484 -6.211 13.227 367 1HD1 LEU 7 1HD1 LEU 7 0.160 -8.543 14.292 368 2HD1 LEU 7 3HD1 LEU 7 -1.012 -7.588 15.232 369 3HD1 LEU 7 2HD1 LEU 7 -1.567 -8.571 13.858 370 1HD2 LEU 7 2HD2 LEU 7 1.484 -6.273 13.909 371 2HD2 LEU 7 1HD2 LEU 7 0.582 -4.895 13.233 372 3HD2 LEU 7 3HD2 LEU 7 0.216 -5.476 14.871 373 H THR 8 H THR 8 -1.572 -7.131 9.162 374 HA THR 8 HA THR 8 0.309 -8.620 7.604 375 HB THR 8 HB THR 8 -2.584 -7.885 6.971 376 HG1 THR 8 HG1 THR 8 -2.313 -8.953 8.999 377 1HG2 THR 8 1HG2 THR 8 -0.870 -10.213 5.992 378 2HG2 THR 8 3HG2 THR 8 -2.598 -9.976 5.647 379 3HG2 THR 8 2HG2 THR 8 -1.403 -8.827 5.008 380 H ILE 9 H ILE 9 -1.705 -5.797 6.718 381 HA ILE 9 HA ILE 9 -0.568 -5.689 4.078 382 HB ILE 9 HB ILE 9 -2.929 -5.187 4.500 383 1HG1 ILE 9 2HG1 ILE 9 -3.136 -3.160 3.084 384 2HG1 ILE 9 1HG1 ILE 9 -1.413 -2.839 3.306 385 1HG2 ILE 9 2HG2 ILE 9 -2.799 -3.982 6.644 386 2HG2 ILE 9 1HG2 ILE 9 -1.996 -2.616 5.844 387 3HG2 ILE 9 3HG2 ILE 9 -3.669 -3.030 5.427 388 1HD1 ILE 9 1HD1 ILE 9 -2.589 -5.310 1.948 389 2HD1 ILE 9 3HD1 ILE 9 -1.853 -3.916 1.125 390 3HD1 ILE 9 2HD1 ILE 9 -0.855 -4.967 2.151 391 H CYS 10 H CYS 10 -0.289 -3.593 6.926 392 HA CYS 10 HA CYS 10 0.830 -1.351 5.787 393 1HB CYS 10 2HB CYS 10 1.437 -2.446 8.543 394 2HB CYS 10 1HB CYS 10 1.837 -0.814 7.981 395 HA PRO 11 HA PRO 11 5.393 -2.914 6.516 396 1HB PRO 11 2HB PRO 11 5.756 -5.632 6.027 397 2HB PRO 11 1HB PRO 11 5.593 -4.904 7.657 398 1HG PRO 11 1HG PRO 11 3.436 -6.163 5.914 399 2HG PRO 11 2HG PRO 11 3.801 -6.465 7.646 400 1HD PRO 11 1HD PRO 11 1.818 -4.801 7.012 401 2HD PRO 11 2HD PRO 11 2.958 -4.318 8.310 402 H THR 12 H THR 12 3.337 -4.740 4.265 403 HA THR 12 HA THR 12 5.039 -4.652 1.989 404 HB THR 12 HB THR 12 1.985 -4.611 2.000 405 HG1 THR 12 HG1 THR 12 3.819 -6.801 2.127 406 1HG2 THR 12 2HG2 THR 12 2.995 -4.232 -0.243 407 2HG2 THR 12 1HG2 THR 12 3.974 -5.703 -0.047 408 3HG2 THR 12 3HG2 THR 12 2.201 -5.818 -0.149 409 H LEU 13 H LEU 13 2.484 -2.458 3.109 410 HA LEU 13 HA LEU 13 2.618 -0.531 1.044 411 1HB LEU 13 2HB LEU 13 1.894 -0.048 3.966 412 2HB LEU 13 1HB LEU 13 1.521 1.004 2.599 413 HG LEU 13 HG LEU 13 0.440 -1.795 3.028 414 1HD1 LEU 13 1HD1 LEU 13 -0.922 0.916 3.249 415 2HD1 LEU 13 3HD1 LEU 13 -1.742 -0.656 3.364 416 3HD1 LEU 13 2HD1 LEU 13 -0.542 -0.189 4.590 417 1HD2 LEU 13 2HD2 LEU 13 -0.200 0.185 0.806 418 2HD2 LEU 13 1HD2 LEU 13 0.671 -1.359 0.629 419 3HD2 LEU 13 3HD2 LEU 13 -1.040 -1.356 1.099 420 H LYS 14 H LYS 14 4.608 -0.939 3.910 421 HA LYS 14 HA LYS 14 5.932 1.595 3.898 422 1HB LYS 14 2HB LYS 14 6.801 -1.144 4.921 423 2HB LYS 14 1HB LYS 14 7.737 0.331 5.164 424 1HG LYS 14 2HG LYS 14 4.865 0.010 6.118 425 2HG LYS 14 1HG LYS 14 6.273 -0.387 7.115 426 1HD LYS 14 2HD LYS 14 7.057 1.964 6.922 427 2HD LYS 14 1HD LYS 14 5.643 2.357 5.929 428 1HE LYS 14 2HE LYS 14 4.146 1.799 7.829 429 2HE LYS 14 1HE LYS 14 5.562 1.386 8.825 430 1HZ LYS 14 1HZ LYS 14 5.030 4.021 7.584 431 2HZ LYS 14 3HZ LYS 14 4.807 3.633 9.224 432 3HZ LYS 14 2HZ LYS 14 6.367 3.622 8.553 433 H SER 15 H SER 15 6.791 -1.570 2.574 434 HA SER 15 HA SER 15 9.208 -0.911 1.282 435 1HB SER 15 2HB SER 15 7.131 -2.993 0.446 436 2HB SER 15 1HB SER 15 8.844 -2.954 -0.039 437 HG SER 15 HG SER 15 7.882 -3.190 2.640 438 H MET 16 H MET 16 5.870 -0.642 0.211 439 HA MET 16 HA MET 16 6.337 0.220 -2.476 440 1HB MET 16 2HB MET 16 4.161 -0.657 -1.593 441 2HB MET 16 1HB MET 16 3.986 0.813 -0.626 442 1HG MET 16 2HG MET 16 3.886 2.187 -2.632 443 2HG MET 16 1HG MET 16 4.192 0.780 -3.664 444 1HE MET 16 2HE MET 16 1.848 1.169 -0.453 445 2HE MET 16 1HE MET 16 1.638 2.686 -1.362 446 3HE MET 16 3HE MET 16 0.293 1.528 -1.237 447 H ALA 17 H ALA 17 5.880 1.918 0.565 448 HA ALA 17 HA ALA 17 5.657 4.583 -0.308 449 1HB ALA 17 2HB ALA 17 5.095 3.860 1.977 450 2HB ALA 17 1HB ALA 17 6.805 3.501 2.305 451 3HB ALA 17 3HB ALA 17 6.293 5.173 2.020 452 H LYS 18 H LYS 18 8.462 2.572 0.095 453 HA LYS 18 HA LYS 18 10.601 4.278 0.387 454 1HB LYS 18 2HB LYS 18 10.450 1.949 -1.573 455 2HB LYS 18 1HB LYS 18 11.930 2.649 -0.915 456 1HG LYS 18 2HG LYS 18 9.811 1.300 0.796 457 2HG LYS 18 1HG LYS 18 11.172 0.440 0.088 458 1HD LYS 18 2HD LYS 18 11.735 0.855 2.353 459 2HD LYS 18 1HD LYS 18 12.718 1.959 1.386 460 1HE LYS 18 2HE LYS 18 11.345 3.859 2.020 461 2HE LYS 18 1HE LYS 18 10.146 2.797 2.802 462 1HZ LYS 18 1HZ LYS 18 12.990 3.133 3.572 463 2HZ LYS 18 3HZ LYS 18 11.655 3.800 4.380 464 3HZ LYS 18 2HZ LYS 18 11.867 2.116 4.340 465 H LYS 19 H LYS 19 8.782 3.748 -2.596 466 HA LYS 19 HA LYS 19 9.842 6.289 -3.631 467 1HB LYS 19 2HB LYS 19 11.384 4.491 -4.422 468 2HB LYS 19 1HB LYS 19 10.032 3.717 -5.263 469 1HG LYS 19 2HG LYS 19 9.724 5.830 -6.610 470 2HG LYS 19 1HG LYS 19 11.143 6.508 -5.810 471 1HD LYS 19 2HD LYS 19 11.212 3.966 -7.482 472 2HD LYS 19 1HD LYS 19 11.501 5.575 -8.146 473 1HE LYS 19 2HE LYS 19 13.648 4.554 -7.765 474 2HE LYS 19 1HE LYS 19 13.445 5.823 -6.541 475 1HZ LYS 19 1HZ LYS 19 12.930 2.938 -6.123 476 2HZ LYS 19 3HZ LYS 19 14.319 3.778 -5.623 477 3HZ LYS 19 2HZ LYS 19 12.811 4.163 -4.951 478 H CYS 20 H CYS 20 7.471 6.294 -2.738 479 HA CYS 20 HA CYS 20 5.604 5.977 -5.007 480 1HB CYS 20 2HB CYS 20 5.135 6.912 -2.152 481 2HB CYS 20 1HB CYS 20 3.886 6.852 -3.409 482 H GLU 21 H GLU 21 4.077 7.797 -5.355 483 HA GLU 21 HA GLU 21 5.722 10.078 -6.213 484 1HB GLU 21 2HB GLU 21 2.792 9.622 -6.862 485 2HB GLU 21 1HB GLU 21 3.995 10.538 -7.780 486 1HG GLU 21 2HG GLU 21 3.690 7.521 -7.560 487 2HG GLU 21 1HG GLU 21 3.633 8.526 -9.015 488 H GLY 22 H GLY 22 5.004 12.224 -6.045 489 1HA GLY 22 2HA GLY 22 4.358 14.129 -4.921 490 2HA GLY 22 1HA GLY 22 2.884 13.248 -4.497 491 H SER 23 H SER 23 2.631 12.475 -2.497 492 HA SER 23 HA SER 23 4.838 12.213 -0.581 493 1HB SER 23 2HB SER 23 2.491 14.122 -0.096 494 2HB SER 23 1HB SER 23 3.693 13.647 1.125 495 HG SER 23 HG SER 23 5.313 14.562 -0.293 496 H ILE 24 H ILE 24 3.242 10.366 -1.842 497 HA ILE 24 HA ILE 24 1.033 9.431 -0.276 498 HB ILE 24 HB ILE 24 2.778 8.330 -2.458 499 1HG1 ILE 24 2HG1 ILE 24 1.126 9.925 -3.151 500 2HG1 ILE 24 1HG1 ILE 24 0.718 8.326 -3.775 501 1HG2 ILE 24 1HG2 ILE 24 0.654 6.674 -1.077 502 2HG2 ILE 24 3HG2 ILE 24 1.417 6.279 -2.637 503 3HG2 ILE 24 2HG2 ILE 24 2.397 6.338 -1.157 504 1HD1 ILE 24 2HD1 ILE 24 -1.014 8.064 -2.018 505 2HD1 ILE 24 1HD1 ILE 24 -0.614 9.680 -1.390 506 3HD1 ILE 24 3HD1 ILE 24 -1.300 9.503 -3.017 507 H ALA 25 H ALA 25 4.448 8.584 -0.409 508 HA ALA 25 HA ALA 25 4.672 6.470 1.355 509 1HB ALA 25 2HB ALA 25 6.564 7.491 0.125 510 2HB ALA 25 1HB ALA 25 6.475 8.932 1.159 511 3HB ALA 25 3HB ALA 25 6.942 7.364 1.861 512 H THR 26 H THR 26 4.467 9.908 2.129 513 HA THR 26 HA THR 26 4.730 9.783 4.945 514 HB THR 26 HB THR 26 3.179 11.802 3.262 515 HG1 THR 26 HG1 THR 26 5.203 12.929 3.328 516 1HG2 THR 26 1HG2 THR 26 4.438 12.100 6.030 517 2HG2 THR 26 3HG2 THR 26 3.672 13.402 5.087 518 3HG2 THR 26 2HG2 THR 26 2.693 12.046 5.684 519 H MET 27 H MET 27 1.847 9.717 2.877 520 HA MET 27 HA MET 27 -0.129 9.795 4.902 521 1HB MET 27 2HB MET 27 -0.277 8.514 2.138 522 2HB MET 27 1HB MET 27 -1.660 8.899 3.181 523 1HG MET 27 2HG MET 27 -1.116 11.294 3.068 524 2HG MET 27 1HG MET 27 0.306 10.943 2.074 525 1HE MET 27 2HE MET 27 -1.761 13.082 1.174 526 2HE MET 27 1HE MET 27 -0.367 12.580 0.189 527 3HE MET 27 3HE MET 27 -1.988 12.662 -0.540 528 H ILE 28 H ILE 28 1.167 6.993 3.138 529 HA ILE 28 HA ILE 28 -0.073 4.861 4.409 530 HB ILE 28 HB ILE 28 2.820 5.158 3.494 531 1HG1 ILE 28 2HG1 ILE 28 0.504 3.903 1.991 532 2HG1 ILE 28 1HG1 ILE 28 1.011 5.582 1.770 533 1HG2 ILE 28 1HG2 ILE 28 1.285 2.593 4.063 534 2HG2 ILE 28 3HG2 ILE 28 2.891 2.686 3.299 535 3HG2 ILE 28 2HG2 ILE 28 2.678 3.219 4.975 536 1HD1 ILE 28 2HD1 ILE 28 3.272 4.794 1.067 537 2HD1 ILE 28 1HD1 ILE 28 2.727 3.109 1.244 538 3HD1 ILE 28 3HD1 ILE 28 1.988 4.163 0.019 539 H LYS 29 H LYS 29 2.907 6.499 5.331 540 HA LYS 29 HA LYS 29 3.570 5.064 7.669 541 1HB LYS 29 2HB LYS 29 5.072 6.595 6.362 542 2HB LYS 29 1HB LYS 29 4.149 7.978 6.968 543 1HG LYS 29 2HG LYS 29 4.765 7.294 9.307 544 2HG LYS 29 1HG LYS 29 5.796 6.028 8.624 545 1HD LYS 29 2HD LYS 29 7.140 7.973 9.249 546 2HD LYS 29 1HD LYS 29 7.175 7.740 7.495 547 1HE LYS 29 2HE LYS 29 6.954 10.145 8.137 548 2HE LYS 29 1HE LYS 29 5.568 9.583 7.176 549 1HZ LYS 29 1HZ LYS 29 5.665 9.792 10.133 550 2HZ LYS 29 3HZ LYS 29 4.880 10.874 9.082 551 3HZ LYS 29 2HZ LYS 29 4.339 9.268 9.211 552 H LYS 30 H LYS 30 1.514 7.868 7.168 553 HA LYS 30 HA LYS 30 1.350 8.718 9.899 554 1HB LYS 30 2HB LYS 30 0.991 10.203 7.919 555 2HB LYS 30 1HB LYS 30 -0.499 9.332 7.555 556 1HG LYS 30 2HG LYS 30 -0.966 11.456 8.709 557 2HG LYS 30 1HG LYS 30 -1.504 10.076 9.673 558 1HD LYS 30 2HD LYS 30 -0.429 11.794 11.072 559 2HD LYS 30 1HD LYS 30 0.465 10.270 11.128 560 1HE LYS 30 2HE LYS 30 2.120 11.201 9.493 561 2HE LYS 30 1HE LYS 30 1.216 12.735 9.478 562 1HZ LYS 30 1HZ LYS 30 2.453 11.467 11.854 563 2HZ LYS 30 3HZ LYS 30 3.072 12.799 11.000 564 3HZ LYS 30 2HZ LYS 30 1.599 12.935 11.837 565 H LYS 31 H LYS 31 -0.976 7.065 7.770 566 HA LYS 31 HA LYS 31 -3.088 6.815 9.626 567 1HB LYS 31 2HB LYS 31 -2.346 5.437 7.055 568 2HB LYS 31 1HB LYS 31 -3.627 4.738 8.040 569 1HG LYS 31 2HG LYS 31 -4.562 6.127 6.290 570 2HG LYS 31 1HG LYS 31 -4.942 6.788 7.873 571 1HD LYS 31 2HD LYS 31 -2.664 7.872 6.186 572 2HD LYS 31 1HD LYS 31 -4.325 8.418 5.973 573 1HE LYS 31 2HE LYS 31 -2.680 8.713 8.534 574 2HE LYS 31 1HE LYS 31 -3.088 9.994 7.383 575 1HZ LYS 31 2HZ LYS 31 -5.408 9.623 7.846 576 2HZ LYS 31 1HZ LYS 31 -5.018 8.382 8.940 577 3HZ LYS 31 3HZ LYS 31 -4.559 9.984 9.271 578 H CYS 32 H CYS 32 -0.933 4.214 8.503 579 HA CYS 32 HA CYS 32 -1.576 2.505 10.783 580 1HB CYS 32 2HB CYS 32 -1.113 1.784 8.346 581 2HB CYS 32 1HB CYS 32 0.597 2.083 8.697 582 H ASP 33 H ASP 33 0.537 1.367 11.748 583 HA ASP 33 HA ASP 33 2.008 3.264 13.280 584 1HB ASP 33 2HB ASP 33 2.689 0.345 12.676 585 2HB ASP 33 1HB ASP 33 3.395 1.326 13.975 586 H LYS 34 H LYS 34 4.481 3.104 13.347 587 HA LYS 34 HA LYS 34 5.873 2.969 10.805 588 1HB LYS 34 2HB LYS 34 6.385 5.376 10.633 589 2HB LYS 34 1HB LYS 34 4.644 5.088 10.517 590 1HG LYS 34 2HG LYS 34 4.377 5.755 12.901 591 2HG LYS 34 1HG LYS 34 6.121 6.055 13.007 592 1HD LYS 34 2HD LYS 34 5.893 7.793 11.212 593 2HD LYS 34 1HD LYS 34 4.138 7.527 11.222 594 1HE LYS 34 2HE LYS 34 4.009 8.271 13.571 595 2HE LYS 34 1HE LYS 34 5.775 8.503 13.605 596 1HZ LYS 34 2HZ LYS 34 5.556 10.108 11.835 597 2HZ LYS 34 1HZ LYS 34 3.871 9.890 11.805 598 3HZ LYS 34 3HZ LYS 34 4.616 10.561 13.177 No H/Q in entry = 598 Start of MODEL 8 Raw file had 604 H/Q atoms Start of MODEL 8 1 1H GLY 1 1H GLY 1 5.144 -15.587 4.230 2 2H GLY 1 3H GLY 1 6.236 -15.248 5.487 3 3H GLY 1 2H GLY 1 4.671 -14.587 5.518 4 1HA GLY 1 2HA GLY 1 6.282 -12.934 4.878 5 2HA GLY 1 1HA GLY 1 6.780 -13.977 3.533 6 H VAL 2 H VAL 2 4.771 -14.798 2.251 7 HA VAL 2 HA VAL 2 3.593 -12.516 0.979 8 HB VAL 2 HB VAL 2 4.233 -14.600 -0.178 9 1HG1 VAL 2 2HG1 VAL 2 3.579 -16.289 1.453 10 2HG1 VAL 2 1HG1 VAL 2 1.860 -15.894 1.217 11 3HG1 VAL 2 3HG1 VAL 2 2.799 -16.611 -0.110 12 1HG2 VAL 2 1HG2 VAL 2 2.678 -13.103 -1.298 13 2HG2 VAL 2 3HG2 VAL 2 2.288 -14.794 -1.681 14 3HG2 VAL 2 2HG2 VAL 2 1.294 -13.900 -0.510 15 H ILE 3 H ILE 3 1.480 -11.914 0.803 16 HA ILE 3 HA ILE 3 -0.242 -12.442 3.137 17 HB ILE 3 HB ILE 3 -0.234 -10.395 0.906 18 1HG1 ILE 3 2HG1 ILE 3 0.269 -10.129 3.888 19 2HG1 ILE 3 1HG1 ILE 3 1.494 -10.098 2.615 20 1HG2 ILE 3 2HG2 ILE 3 -2.590 -10.823 1.447 21 2HG2 ILE 3 1HG2 ILE 3 -2.248 -10.572 3.175 22 3HG2 ILE 3 3HG2 ILE 3 -2.103 -9.222 2.026 23 1HD1 ILE 3 2HD1 ILE 3 0.506 -8.005 1.706 24 2HD1 ILE 3 1HD1 ILE 3 -0.714 -8.023 3.001 25 3HD1 ILE 3 3HD1 ILE 3 1.002 -7.820 3.404 26 HA PRO 4 HA PRO 4 -2.884 -15.045 0.594 27 1HB PRO 4 2HB PRO 4 -4.992 -15.369 2.268 28 2HB PRO 4 1HB PRO 4 -3.371 -16.008 2.699 29 1HG PRO 4 1HG PRO 4 -4.634 -13.351 3.504 30 2HG PRO 4 2HG PRO 4 -3.933 -14.612 4.576 31 1HD PRO 4 1HD PRO 4 -2.453 -12.467 3.772 32 2HD PRO 4 2HD PRO 4 -1.709 -14.093 3.926 33 H LYS 5 H LYS 5 -5.102 -15.155 -0.224 34 HA LYS 5 HA LYS 5 -5.744 -12.967 -1.826 35 1HB LYS 5 2HB LYS 5 -6.365 -15.333 -2.266 36 2HB LYS 5 1HB LYS 5 -7.546 -15.269 -0.949 37 1HG LYS 5 2HG LYS 5 -8.791 -13.486 -2.183 38 2HG LYS 5 1HG LYS 5 -7.620 -13.615 -3.510 39 1HD LYS 5 2HD LYS 5 -8.282 -15.990 -3.848 40 2HD LYS 5 1HD LYS 5 -9.465 -15.840 -2.534 41 1HE LYS 5 2HE LYS 5 -10.662 -14.072 -3.834 42 2HE LYS 5 1HE LYS 5 -9.488 -14.276 -5.158 43 1HZ LYS 5 2HZ LYS 5 -10.150 -16.572 -5.342 44 2HZ LYS 5 1HZ LYS 5 -11.271 -16.380 -4.079 45 3HZ LYS 5 3HZ LYS 5 -11.487 -15.542 -5.541 46 H LYS 6 H LYS 6 -7.466 -14.117 1.058 47 HA LYS 6 HA LYS 6 -9.622 -12.369 1.132 48 1HB LYS 6 2HB LYS 6 -9.301 -14.347 2.597 49 2HB LYS 6 1HB LYS 6 -8.047 -13.486 3.492 50 1HG LYS 6 2HG LYS 6 -10.910 -12.480 3.312 51 2HG LYS 6 1HG LYS 6 -10.381 -13.625 4.550 52 1HD LYS 6 2HD LYS 6 -8.713 -11.937 5.356 53 2HD LYS 6 1HD LYS 6 -9.323 -10.781 4.164 54 1HE LYS 6 2HE LYS 6 -10.306 -10.301 6.340 55 2HE LYS 6 1HE LYS 6 -11.566 -10.850 5.214 56 1HZ LYS 6 1HZ LYS 6 -10.186 -12.520 7.235 57 2HZ LYS 6 3HZ LYS 6 -11.766 -11.907 7.358 58 3HZ LYS 6 2HZ LYS 6 -11.388 -13.052 6.161 59 H ILE 7 H ILE 7 -6.497 -11.939 2.773 60 HA ILE 7 HA ILE 7 -6.983 -9.472 4.002 61 HB ILE 7 HB ILE 7 -4.417 -10.708 2.982 62 1HG1 ILE 7 2HG1 ILE 7 -5.576 -12.047 4.669 63 2HG1 ILE 7 1HG1 ILE 7 -4.031 -11.431 5.268 64 1HG2 ILE 7 1HG2 ILE 7 -4.676 -8.314 4.844 65 2HG2 ILE 7 3HG2 ILE 7 -3.176 -9.208 4.534 66 3HG2 ILE 7 2HG2 ILE 7 -3.972 -8.325 3.214 67 1HD1 ILE 7 1HD1 ILE 7 -6.790 -10.298 5.945 68 2HD1 ILE 7 3HD1 ILE 7 -5.784 -11.314 7.001 69 3HD1 ILE 7 2HD1 ILE 7 -5.235 -9.683 6.562 70 H TRP 8 H TRP 8 -5.527 -10.067 0.803 71 HA TRP 8 HA TRP 8 -4.964 -7.420 0.064 72 1HB TRP 8 2HB TRP 8 -5.783 -9.817 -1.632 73 2HB TRP 8 1HB TRP 8 -5.280 -8.264 -2.329 74 HD1 TRP 8 1HD TRP 8 -3.737 -11.538 -1.425 75 HE1 TRP 8 1HE TRP 8 -1.236 -11.370 -1.144 76 HE3 TRP 8 3HE TRP 8 -3.363 -6.445 -1.153 77 HZ2 TRP 8 2HZ TRP 8 0.678 -9.305 -0.858 78 HZ3 TRP 8 3HZ TRP 8 -1.123 -5.416 -0.940 79 HH2 TRP 8 2HH TRP 8 0.891 -6.847 -0.816 80 H GLU 9 H GLU 9 -7.879 -9.293 -0.660 81 HA GLU 9 HA GLU 9 -9.301 -7.238 -1.989 82 1HB GLU 9 2HB GLU 9 -10.041 -9.884 -0.768 83 2HB GLU 9 1HB GLU 9 -11.328 -8.782 -1.269 84 1HG GLU 9 2HG GLU 9 -10.766 -10.444 -3.031 85 2HG GLU 9 1HG GLU 9 -10.520 -8.779 -3.571 86 H THR 10 H THR 10 -9.119 -8.052 1.424 87 HA THR 10 HA THR 10 -11.194 -6.348 2.374 88 HB THR 10 HB THR 10 -8.582 -7.184 3.713 89 HG1 THR 10 HG1 THR 10 -10.060 -8.881 3.127 90 1HG2 THR 10 1HG2 THR 10 -11.107 -6.030 4.982 91 2HG2 THR 10 3HG2 THR 10 -9.700 -6.671 5.861 92 3HG2 THR 10 2HG2 THR 10 -9.534 -5.206 4.868 93 H VAL 11 H VAL 11 -7.706 -5.811 1.949 94 HA VAL 11 HA VAL 11 -7.972 -2.929 2.436 95 HB VAL 11 HB VAL 11 -5.571 -2.857 2.319 96 1HG1 VAL 11 2HG1 VAL 11 -6.514 -3.546 4.429 97 2HG1 VAL 11 1HG1 VAL 11 -6.501 -5.254 3.934 98 3HG1 VAL 11 3HG1 VAL 11 -4.967 -4.386 4.164 99 1HG2 VAL 11 2HG2 VAL 11 -5.584 -5.761 1.426 100 2HG2 VAL 11 1HG2 VAL 11 -5.071 -4.362 0.465 101 3HG2 VAL 11 3HG2 VAL 11 -4.146 -4.836 1.906 102 H CYS 12 H CYS 12 -9.213 -4.173 0.004 103 HA CYS 12 HA CYS 12 -7.813 -3.442 -2.334 104 1HB CYS 12 2HB CYS 12 -10.574 -4.158 -1.662 105 2HB CYS 12 1HB CYS 12 -10.511 -2.922 -2.914 106 HA PRO 13 HA PRO 13 -9.862 0.929 -2.229 107 1HB PRO 13 2HB PRO 13 -11.185 1.745 0.029 108 2HB PRO 13 1HB PRO 13 -11.996 0.814 -1.273 109 1HG PRO 13 1HG PRO 13 -10.752 -0.229 1.315 110 2HG PRO 13 2HG PRO 13 -12.394 -0.539 0.656 111 1HD PRO 13 1HD PRO 13 -10.400 -2.308 0.244 112 2HD PRO 13 2HD PRO 13 -11.566 -1.944 -1.073 113 H THR 14 H THR 14 -8.663 -0.319 0.826 114 HA THR 14 HA THR 14 -7.509 1.953 1.994 115 HB THR 14 HB THR 14 -6.588 -0.954 2.073 116 HG1 THR 14 HG1 THR 14 -7.889 -0.959 3.995 117 1HG2 THR 14 1HG2 THR 14 -6.023 1.285 4.067 118 2HG2 THR 14 3HG2 THR 14 -5.602 -0.431 4.276 119 3HG2 THR 14 2HG2 THR 14 -4.828 0.518 2.993 120 H VAL 15 H VAL 15 -5.907 -0.509 -0.014 121 HA VAL 15 HA VAL 15 -3.414 0.933 -0.148 122 HB VAL 15 HB VAL 15 -2.584 -0.815 -1.495 123 1HG1 VAL 15 2HG1 VAL 15 -2.775 -1.352 0.858 124 2HG1 VAL 15 1HG1 VAL 15 -4.410 -1.983 0.629 125 3HG1 VAL 15 3HG1 VAL 15 -3.029 -2.818 -0.119 126 1HG2 VAL 15 2HG2 VAL 15 -5.419 -1.803 -1.958 127 2HG2 VAL 15 1HG2 VAL 15 -4.301 -1.128 -3.157 128 3HG2 VAL 15 3HG2 VAL 15 -3.939 -2.688 -2.393 129 H GLU 16 H GLU 16 -6.210 0.705 -2.198 130 HA GLU 16 HA GLU 16 -5.365 1.109 -4.742 131 1HB GLU 16 2HB GLU 16 -7.692 0.790 -4.113 132 2HB GLU 16 1HB GLU 16 -7.777 2.401 -3.414 133 1HG GLU 16 2HG GLU 16 -7.255 1.829 -6.369 134 2HG GLU 16 1HG GLU 16 -8.859 2.143 -5.689 135 HA PRO 17 HA PRO 17 -5.410 5.928 -4.588 136 1HB PRO 17 2HB PRO 17 -4.973 7.179 -2.166 137 2HB PRO 17 1HB PRO 17 -6.607 6.775 -2.785 138 1HG PRO 17 1HG PRO 17 -4.854 5.171 -0.869 139 2HG PRO 17 2HG PRO 17 -6.572 5.654 -0.679 140 1HD PRO 17 1HD PRO 17 -5.980 3.205 -1.593 141 2HD PRO 17 2HD PRO 17 -7.311 4.136 -2.360 142 H TRP 18 H TRP 18 -3.381 4.476 -2.062 143 HA TRP 18 HA TRP 18 -1.078 6.108 -2.497 144 1HB TRP 18 2HB TRP 18 -1.140 3.292 -1.328 145 2HB TRP 18 1HB TRP 18 0.137 4.505 -1.117 146 HD1 TRP 18 1HD TRP 18 -1.652 7.126 -0.331 147 HE1 TRP 18 1HE TRP 18 -2.887 7.232 1.859 148 HE3 TRP 18 3HE TRP 18 -1.835 2.115 0.656 149 HZ2 TRP 18 2HZ TRP 18 -3.853 5.391 3.786 150 HZ3 TRP 18 3HZ TRP 18 -2.927 1.336 2.734 151 HH2 TRP 18 2HH TRP 18 -3.934 2.972 4.296 152 H ALA 19 H ALA 19 -1.640 2.703 -3.335 153 HA ALA 19 HA ALA 19 0.633 2.150 -4.826 154 1HB ALA 19 2HB ALA 19 -0.994 0.440 -4.112 155 2HB ALA 19 1HB ALA 19 -2.198 1.087 -5.251 156 3HB ALA 19 3HB ALA 19 -0.705 0.331 -5.863 157 H LYS 20 H LYS 20 -2.443 3.435 -5.984 158 HA LYS 20 HA LYS 20 -1.922 3.649 -8.743 159 1HB LYS 20 2HB LYS 20 -4.130 3.960 -7.629 160 2HB LYS 20 1HB LYS 20 -3.569 5.484 -6.941 161 1HG LYS 20 2HG LYS 20 -3.754 4.980 -9.934 162 2HG LYS 20 1HG LYS 20 -5.097 5.617 -8.978 163 1HD LYS 20 2HD LYS 20 -3.655 7.566 -8.324 164 2HD LYS 20 1HD LYS 20 -2.381 6.957 -9.391 165 1HE LYS 20 2HE LYS 20 -3.627 8.712 -10.530 166 2HE LYS 20 1HE LYS 20 -3.915 7.158 -11.343 167 1HZ LYS 20 2HZ LYS 20 -5.978 6.962 -10.116 168 2HZ LYS 20 1HZ LYS 20 -5.693 8.452 -9.352 169 3HZ LYS 20 3HZ LYS 20 -5.949 8.395 -11.030 170 H LYS 21 H LYS 21 -1.585 6.123 -6.213 171 HA LYS 21 HA LYS 21 0.144 7.814 -7.860 172 1HB LYS 21 2HB LYS 21 -0.798 8.045 -4.975 173 2HB LYS 21 1HB LYS 21 0.139 9.279 -5.835 174 1HG LYS 21 2HG LYS 21 -1.718 9.538 -7.465 175 2HG LYS 21 1HG LYS 21 -2.641 8.292 -6.610 176 1HD LYS 21 2HD LYS 21 -3.446 10.506 -5.971 177 2HD LYS 21 1HD LYS 21 -2.698 9.707 -4.581 178 1HE LYS 21 2HE LYS 21 -0.622 11.052 -4.932 179 2HE LYS 21 1HE LYS 21 -1.397 11.861 -6.317 180 1HZ LYS 21 2HZ LYS 21 -3.114 12.648 -4.837 181 2HZ LYS 21 1HZ LYS 21 -2.371 11.873 -3.520 182 3HZ LYS 21 3HZ LYS 21 -1.581 13.155 -4.306 183 H CYS 22 H CYS 22 1.412 5.499 -7.743 184 HA CYS 22 HA CYS 22 3.868 6.056 -6.293 185 1HB CYS 22 2HB CYS 22 2.380 4.930 -4.572 186 2HB CYS 22 1HB CYS 22 2.356 3.490 -5.607 187 H SER 23 H SER 23 5.462 4.282 -6.639 188 HA SER 23 HA SER 23 5.105 2.743 -9.137 189 1HB SER 23 2HB SER 23 7.254 4.881 -8.719 190 2HB SER 23 1HB SER 23 7.177 3.764 -10.098 191 HG SER 23 HG SER 23 5.148 5.649 -9.385 192 H GLY 24 H GLY 24 7.363 1.755 -9.673 193 1HA GLY 24 2HA GLY 24 9.252 0.505 -8.991 194 2HA GLY 24 1HA GLY 24 8.810 0.779 -7.299 195 H ASP 25 H ASP 25 9.546 -1.589 -7.678 196 HA ASP 25 HA ASP 25 7.935 -3.547 -8.899 197 1HB ASP 25 2HB ASP 25 9.788 -3.820 -6.482 198 2HB ASP 25 1HB ASP 25 9.192 -5.158 -7.482 199 H ILE 26 H ILE 26 8.011 -2.475 -5.520 200 HA ILE 26 HA ILE 26 6.136 -4.322 -4.473 201 HB ILE 26 HB ILE 26 6.670 -1.498 -3.492 202 1HG1 ILE 26 2HG1 ILE 26 8.819 -2.614 -3.732 203 2HG1 ILE 26 1HG1 ILE 26 8.406 -2.419 -2.030 204 1HG2 ILE 26 1HG2 ILE 26 5.666 -3.972 -2.024 205 2HG2 ILE 26 3HG2 ILE 26 6.075 -2.421 -1.261 206 3HG2 ILE 26 2HG2 ILE 26 4.728 -2.516 -2.416 207 1HD1 ILE 26 1HD1 ILE 26 8.131 -5.007 -3.630 208 2HD1 ILE 26 3HD1 ILE 26 9.408 -4.637 -2.448 209 3HD1 ILE 26 2HD1 ILE 26 7.723 -4.810 -1.908 210 H ALA 27 H ALA 27 5.696 -0.988 -5.618 211 HA ALA 27 HA ALA 27 2.950 -0.652 -5.188 212 1HB ALA 27 2HB ALA 27 4.440 1.178 -5.916 213 2HB ALA 27 1HB ALA 27 4.640 0.402 -7.504 214 3HB ALA 27 3HB ALA 27 3.050 1.031 -7.016 215 H THR 28 H THR 28 4.612 -2.022 -7.993 216 HA THR 28 HA THR 28 2.393 -2.528 -9.666 217 HB THR 28 HB THR 28 5.035 -4.042 -9.442 218 HG1 THR 28 HG1 THR 28 5.634 -2.581 -11.128 219 1HG2 THR 28 1HG2 THR 28 3.087 -3.884 -11.789 220 2HG2 THR 28 3HG2 THR 28 4.688 -4.658 -11.810 221 3HG2 THR 28 2HG2 THR 28 3.395 -5.325 -10.791 222 H TYR 29 H TYR 29 3.995 -4.614 -7.288 223 HA TYR 29 HA TYR 29 2.534 -6.986 -7.669 224 1HB TYR 29 2HB TYR 29 4.557 -7.004 -6.370 225 2HB TYR 29 1HB TYR 29 3.917 -5.825 -5.222 226 HD1 TYR 29 1HD TYR 29 2.852 -9.171 -6.618 227 HD2 TYR 29 2HD TYR 29 3.348 -6.677 -3.156 228 HE1 TYR 29 1HE TYR 29 2.024 -11.000 -5.178 229 HE2 TYR 29 2HE TYR 29 2.537 -8.512 -1.718 230 HH TYR 29 HH TYR 29 1.485 -11.637 -3.094 231 H ILE 30 H ILE 30 2.054 -4.532 -5.153 232 HA ILE 30 HA ILE 30 -0.268 -5.459 -3.932 233 HB ILE 30 HB ILE 30 0.676 -2.611 -4.439 234 1HG1 ILE 30 2HG1 ILE 30 1.012 -4.289 -1.928 235 2HG1 ILE 30 1HG1 ILE 30 2.240 -4.189 -3.193 236 1HG2 ILE 30 1HG2 ILE 30 -1.388 -3.576 -2.413 237 2HG2 ILE 30 3HG2 ILE 30 -0.707 -1.934 -2.489 238 3HG2 ILE 30 2HG2 ILE 30 -1.700 -2.542 -3.827 239 1HD1 ILE 30 1HD1 ILE 30 1.169 -1.831 -1.571 240 2HD1 ILE 30 3HD1 ILE 30 2.749 -2.616 -1.358 241 3HD1 ILE 30 2HD1 ILE 30 2.396 -1.732 -2.857 242 H LYS 31 H LYS 31 0.048 -3.317 -6.719 243 HA LYS 31 HA LYS 31 -2.637 -2.629 -7.164 244 1HB LYS 31 2HB LYS 31 -0.598 -1.628 -8.275 245 2HB LYS 31 1HB LYS 31 -0.479 -3.077 -9.274 246 1HG LYS 31 2HG LYS 31 -1.558 -1.297 -10.536 247 2HG LYS 31 1HG LYS 31 -2.710 -2.606 -10.246 248 1HD LYS 31 2HD LYS 31 -3.796 -0.431 -9.943 249 2HD LYS 31 1HD LYS 31 -3.746 -1.303 -8.406 250 1HE LYS 31 2HE LYS 31 -1.781 0.073 -7.701 251 2HE LYS 31 1HE LYS 31 -1.862 0.958 -9.241 252 1HZ LYS 31 2HZ LYS 31 -4.091 1.647 -8.677 253 2HZ LYS 31 1HZ LYS 31 -4.009 0.804 -7.204 254 3HZ LYS 31 3HZ LYS 31 -2.987 2.131 -7.480 255 H ARG 32 H ARG 32 -0.767 -5.380 -8.376 256 HA ARG 32 HA ARG 32 -2.733 -6.597 -10.007 257 1HB ARG 32 2HB ARG 32 -0.342 -7.219 -10.056 258 2HB ARG 32 1HB ARG 32 -0.469 -7.892 -8.424 259 1HG ARG 32 2HG ARG 32 -2.114 -9.570 -9.246 260 2HG ARG 32 1HG ARG 32 -1.936 -8.920 -10.884 261 1HD ARG 32 2HD ARG 32 0.452 -9.563 -10.896 262 2HD ARG 32 1HD ARG 32 0.306 -10.166 -9.227 263 HE ARG 32 HE ARG 32 -1.672 -11.438 -10.795 264 1HH1 ARG 32 2HH2 ARG 32 1.823 -11.321 -10.474 265 2HH1 ARG 32 1HH2 ARG 32 2.047 -12.941 -11.044 266 1HH2 ARG 32 2HH1 ARG 32 -1.359 -13.559 -11.546 267 2HH2 ARG 32 1HH1 ARG 32 0.246 -14.208 -11.650 268 H GLU 33 H GLU 33 -2.073 -6.913 -6.539 269 HA GLU 33 HA GLU 33 -3.501 -9.278 -6.024 270 1HB GLU 33 2HB GLU 33 -3.241 -6.961 -4.071 271 2HB GLU 33 1HB GLU 33 -3.453 -8.677 -3.708 272 1HG GLU 33 2HG GLU 33 -0.983 -7.345 -4.866 273 2HG GLU 33 1HG GLU 33 -1.144 -8.050 -3.267 274 H CYS 34 H CYS 34 -4.625 -5.961 -5.332 275 HA CYS 34 HA CYS 34 -7.371 -6.725 -4.953 276 1HB CYS 34 2HB CYS 34 -6.509 -4.703 -3.892 277 2HB CYS 34 1HB CYS 34 -6.115 -3.995 -5.472 278 H GLY 35 H GLY 35 -5.661 -5.067 -7.577 279 1HA GLY 35 2HA GLY 35 -7.870 -4.506 -9.243 280 2HA GLY 35 1HA GLY 35 -6.182 -4.576 -9.772 281 H LYS 36 H LYS 36 -5.313 -6.855 -10.008 282 HA LYS 36 HA LYS 36 -6.971 -8.400 -11.796 283 1HB LYS 36 2HB LYS 36 -4.394 -8.127 -11.837 284 2HB LYS 36 1HB LYS 36 -4.357 -9.347 -10.563 285 1HG LYS 36 2HG LYS 36 -5.610 -9.742 -13.312 286 2HG LYS 36 1HG LYS 36 -3.982 -10.252 -12.872 287 1HD LYS 36 2HD LYS 36 -6.539 -11.309 -11.578 288 2HD LYS 36 1HD LYS 36 -5.653 -12.104 -12.877 289 1HE LYS 36 2HE LYS 36 -4.453 -11.498 -10.133 290 2HE LYS 36 1HE LYS 36 -5.150 -13.062 -10.615 291 1HZ LYS 36 2HZ LYS 36 -3.553 -13.178 -12.401 292 2HZ LYS 36 1HZ LYS 36 -2.894 -11.681 -11.947 293 3HZ LYS 36 3HZ LYS 36 -2.767 -13.015 -10.903 294 H LEU 37 H LEU 37 -8.745 -9.007 -10.686 295 HA LEU 37 HA LEU 37 -8.603 -11.306 -8.913 296 1HB LEU 37 2HB LEU 37 -8.135 -9.369 -7.394 297 2HB LEU 37 1HB LEU 37 -9.650 -8.626 -7.892 298 HG LEU 37 HG LEU 37 -9.648 -9.696 -5.644 299 1HD1 LEU 37 2HD1 LEU 37 -11.783 -9.253 -6.733 300 2HD1 LEU 37 1HD1 LEU 37 -11.733 -10.832 -7.547 301 3HD1 LEU 37 3HD1 LEU 37 -11.856 -10.754 -5.782 302 1HD2 LEU 37 1HD2 LEU 37 -8.284 -11.663 -6.074 303 2HD2 LEU 37 3HD2 LEU 37 -9.880 -12.154 -5.458 304 3HD2 LEU 37 2HD2 LEU 37 -9.511 -12.310 -7.190 305 1H TRP 1 2H TRP 1 -13.307 -1.835 9.257 306 2H TRP 1 1H TRP 1 -11.750 -1.426 8.708 307 3H TRP 1 3H TRP 1 -13.070 -1.375 7.637 308 HA TRP 1 HA TRP 1 -13.378 -3.729 7.873 309 1HB TRP 1 2HB TRP 1 -11.079 -4.377 6.766 310 2HB TRP 1 1HB TRP 1 -12.234 -3.331 5.927 311 HD1 TRP 1 1HD TRP 1 -11.688 -0.449 6.375 312 HE1 TRP 1 1HE TRP 1 -9.460 0.716 6.240 313 HE3 TRP 1 3HE TRP 1 -8.673 -4.527 7.063 314 HZ2 TRP 1 2HZ TRP 1 -6.734 -0.007 6.387 315 HZ3 TRP 1 3HZ TRP 1 -6.219 -4.211 7.034 316 HH2 TRP 1 2HH TRP 1 -5.257 -1.963 6.664 317 H SER 2 H SER 2 -10.050 -3.091 9.049 318 HA SER 2 HA SER 2 -10.481 -4.448 11.552 319 1HB SER 2 2HB SER 2 -10.515 -6.445 10.079 320 2HB SER 2 1HB SER 2 -8.957 -5.966 9.382 321 HG SER 2 HG SER 2 -8.735 -7.537 11.085 322 H THR 3 H THR 3 -8.780 -4.452 12.903 323 HA THR 3 HA THR 3 -6.577 -2.608 12.410 324 HB THR 3 HB THR 3 -7.289 -4.335 14.823 325 HG1 THR 3 HG1 THR 3 -7.720 -1.570 14.258 326 1HG2 THR 3 1HG2 THR 3 -5.314 -2.010 14.634 327 2HG2 THR 3 3HG2 THR 3 -5.798 -2.848 16.126 328 3HG2 THR 3 2HG2 THR 3 -4.883 -3.720 14.878 329 H ILE 4 H ILE 4 -6.965 -6.050 13.165 330 HA ILE 4 HA ILE 4 -4.254 -6.815 13.231 331 HB ILE 4 HB ILE 4 -6.777 -8.356 12.560 332 1HG1 ILE 4 2HG1 ILE 4 -6.398 -9.435 14.785 333 2HG1 ILE 4 1HG1 ILE 4 -5.068 -8.311 15.069 334 1HG2 ILE 4 1HG2 ILE 4 -3.998 -9.533 12.943 335 2HG2 ILE 4 3HG2 ILE 4 -5.512 -10.465 12.877 336 3HG2 ILE 4 2HG2 ILE 4 -4.967 -9.558 11.453 337 1HD1 ILE 4 1HD1 ILE 4 -7.990 -7.512 14.675 338 2HD1 ILE 4 3HD1 ILE 4 -7.135 -7.614 16.233 339 3HD1 ILE 4 2HD1 ILE 4 -6.641 -6.402 15.039 340 H VAL 5 H VAL 5 -6.585 -7.023 10.565 341 HA VAL 5 HA VAL 5 -4.904 -7.956 8.517 342 HB VAL 5 HB VAL 5 -7.238 -6.014 8.310 343 1HG1 VAL 5 2HG1 VAL 5 -5.949 -6.052 6.205 344 2HG1 VAL 5 1HG1 VAL 5 -6.056 -7.824 6.168 345 3HG1 VAL 5 3HG1 VAL 5 -7.526 -6.842 5.998 346 1HG2 VAL 5 1HG2 VAL 5 -7.894 -8.088 9.468 347 2HG2 VAL 5 3HG2 VAL 5 -8.623 -8.023 7.849 348 3HG2 VAL 5 2HG2 VAL 5 -7.209 -9.059 8.149 349 H LYS 6 H LYS 6 -5.492 -4.662 9.655 350 HA LYS 6 HA LYS 6 -4.080 -3.239 7.664 351 1HB LYS 6 2HB LYS 6 -5.655 -2.274 9.401 352 2HB LYS 6 1HB LYS 6 -4.350 -2.425 10.585 353 1HG LYS 6 2HG LYS 6 -2.935 -0.904 9.291 354 2HG LYS 6 1HG LYS 6 -4.162 -0.801 8.015 355 1HD LYS 6 2HD LYS 6 -5.758 0.157 9.743 356 2HD LYS 6 1HD LYS 6 -4.407 0.194 10.888 357 1HE LYS 6 2HE LYS 6 -4.679 2.414 9.905 358 2HE LYS 6 1HE LYS 6 -3.159 1.701 9.311 359 1HZ LYS 6 1HZ LYS 6 -5.752 1.703 7.876 360 2HZ LYS 6 3HZ LYS 6 -4.429 2.716 7.541 361 3HZ LYS 6 2HZ LYS 6 -4.296 1.037 7.309 362 H LEU 7 H LEU 7 -2.974 -4.455 10.811 363 HA LEU 7 HA LEU 7 -0.308 -3.559 10.750 364 1HB LEU 7 2HB LEU 7 -1.469 -6.101 11.970 365 2HB LEU 7 1HB LEU 7 0.143 -5.465 12.315 366 HG LEU 7 HG LEU 7 -2.464 -4.000 12.870 367 1HD1 LEU 7 2HD1 LEU 7 -2.262 -5.958 14.325 368 2HD1 LEU 7 1HD1 LEU 7 -0.619 -5.464 14.798 369 3HD1 LEU 7 3HD1 LEU 7 -2.018 -4.466 15.258 370 1HD2 LEU 7 2HD2 LEU 7 0.384 -3.288 13.665 371 2HD2 LEU 7 1HD2 LEU 7 -0.629 -2.424 12.485 372 3HD2 LEU 7 3HD2 LEU 7 -1.083 -2.439 14.200 373 H THR 8 H THR 8 -1.738 -6.525 9.478 374 HA THR 8 HA THR 8 0.589 -7.879 8.647 375 HB THR 8 HB THR 8 -2.196 -7.914 7.396 376 HG1 THR 8 HG1 THR 8 -2.126 -8.431 9.645 377 1HG2 THR 8 1HG2 THR 8 0.013 -10.015 7.262 378 2HG2 THR 8 3HG2 THR 8 -1.643 -10.196 6.635 379 3HG2 THR 8 2HG2 THR 8 -0.543 -9.004 5.908 380 H ILE 9 H ILE 9 -1.503 -5.643 6.845 381 HA ILE 9 HA ILE 9 0.071 -5.800 4.433 382 HB ILE 9 HB ILE 9 -2.342 -5.449 4.375 383 1HG1 ILE 9 2HG1 ILE 9 -2.457 -3.639 2.694 384 2HG1 ILE 9 1HG1 ILE 9 -0.821 -3.141 3.129 385 1HG2 ILE 9 1HG2 ILE 9 -1.806 -2.711 5.576 386 2HG2 ILE 9 3HG2 ILE 9 -3.347 -3.236 4.865 387 3HG2 ILE 9 2HG2 ILE 9 -2.718 -4.056 6.305 388 1HD1 ILE 9 1HD1 ILE 9 -1.599 -5.851 1.956 389 2HD1 ILE 9 3HD1 ILE 9 -0.817 -4.514 1.079 390 3HD1 ILE 9 2HD1 ILE 9 0.055 -5.349 2.382 391 H CYS 10 H CYS 10 0.255 -3.810 7.257 392 HA CYS 10 HA CYS 10 1.147 -1.359 6.375 393 1HB CYS 10 2HB CYS 10 2.130 -2.893 8.797 394 2HB CYS 10 1HB CYS 10 2.562 -1.217 8.455 395 HA PRO 11 HA PRO 11 5.837 -2.663 6.449 396 1HB PRO 11 2HB PRO 11 6.376 -5.325 5.864 397 2HB PRO 11 1HB PRO 11 6.251 -4.665 7.526 398 1HG PRO 11 1HG PRO 11 4.093 -6.031 5.859 399 2HG PRO 11 2HG PRO 11 4.595 -6.378 7.550 400 1HD PRO 11 1HD PRO 11 2.456 -4.837 7.118 401 2HD PRO 11 2HD PRO 11 3.645 -4.335 8.366 402 H THR 12 H THR 12 3.771 -4.633 4.353 403 HA THR 12 HA THR 12 5.254 -4.557 1.957 404 HB THR 12 HB THR 12 2.218 -4.545 2.297 405 HG1 THR 12 HG1 THR 12 4.086 -6.702 2.193 406 1HG2 THR 12 1HG2 THR 12 3.935 -5.590 0.001 407 2HG2 THR 12 3HG2 THR 12 2.169 -5.753 0.150 408 3HG2 THR 12 2HG2 THR 12 2.898 -4.146 -0.048 409 H LEU 13 H LEU 13 2.740 -2.374 3.160 410 HA LEU 13 HA LEU 13 2.720 -0.555 0.971 411 1HB LEU 13 2HB LEU 13 1.883 -0.171 3.877 412 2HB LEU 13 1HB LEU 13 1.530 0.965 2.564 413 HG LEU 13 HG LEU 13 0.631 -1.930 2.636 414 1HD1 LEU 13 1HD1 LEU 13 -0.942 0.612 3.231 415 2HD1 LEU 13 3HD1 LEU 13 -1.645 -1.018 3.085 416 3HD1 LEU 13 2HD1 LEU 13 -0.502 -0.657 4.397 417 1HD2 LEU 13 1HD2 LEU 13 0.873 -1.098 0.343 418 2HD2 LEU 13 3HD2 LEU 13 -0.836 -1.324 0.747 419 3HD2 LEU 13 2HD2 LEU 13 -0.138 0.315 0.728 420 H LYS 14 H LYS 14 4.681 -0.667 3.885 421 HA LYS 14 HA LYS 14 5.854 1.940 3.594 422 1HB LYS 14 2HB LYS 14 6.828 -0.536 5.070 423 2HB LYS 14 1HB LYS 14 7.621 1.041 5.152 424 1HG LYS 14 2HG LYS 14 4.757 0.441 6.020 425 2HG LYS 14 1HG LYS 14 6.138 0.634 7.102 426 1HD LYS 14 2HD LYS 14 5.009 2.803 5.271 427 2HD LYS 14 1HD LYS 14 4.681 2.656 7.000 428 1HE LYS 14 2HE LYS 14 7.437 3.153 5.778 429 2HE LYS 14 1HE LYS 14 6.394 4.391 6.514 430 1HZ LYS 14 1HZ LYS 14 7.457 1.988 7.879 431 2HZ LYS 14 3HZ LYS 14 8.036 3.575 8.061 432 3HZ LYS 14 2HZ LYS 14 6.467 3.178 8.578 433 H SER 15 H SER 15 6.791 -1.289 2.521 434 HA SER 15 HA SER 15 9.265 -0.658 1.285 435 1HB SER 15 2HB SER 15 7.213 -2.788 0.514 436 2HB SER 15 1HB SER 15 8.901 -2.726 -0.040 437 HG SER 15 HG SER 15 8.068 -2.899 2.688 438 H MET 16 H MET 16 5.951 -0.611 0.077 439 HA MET 16 HA MET 16 6.414 0.297 -2.576 440 1HB MET 16 2HB MET 16 4.254 -0.623 -1.725 441 2HB MET 16 1HB MET 16 4.049 0.807 -0.711 442 1HG MET 16 2HG MET 16 3.939 2.235 -2.712 443 2HG MET 16 1HG MET 16 4.176 0.820 -3.753 444 1HE MET 16 1HE MET 16 1.770 2.769 -1.332 445 2HE MET 16 3HE MET 16 0.402 1.643 -1.160 446 3HE MET 16 2HE MET 16 1.977 1.240 -0.444 447 H ALA 17 H ALA 17 5.904 1.971 0.465 448 HA ALA 17 HA ALA 17 5.651 4.639 -0.409 449 1HB ALA 17 1HB ALA 17 6.711 3.558 2.240 450 2HB ALA 17 3HB ALA 17 6.213 5.228 1.942 451 3HB ALA 17 2HB ALA 17 5.015 3.919 1.848 452 H LYS 18 H LYS 18 8.480 2.668 0.025 453 HA LYS 18 HA LYS 18 10.566 4.415 0.418 454 1HB LYS 18 2HB LYS 18 10.490 2.098 -1.569 455 2HB LYS 18 1HB LYS 18 11.961 2.858 -0.959 456 1HG LYS 18 2HG LYS 18 9.963 1.529 0.894 457 2HG LYS 18 1HG LYS 18 11.224 0.615 0.076 458 1HD LYS 18 2HD LYS 18 11.925 1.100 2.333 459 2HD LYS 18 1HD LYS 18 12.953 1.986 1.204 460 1HE LYS 18 2HE LYS 18 11.868 4.083 1.738 461 2HE LYS 18 1HE LYS 18 10.613 3.256 2.700 462 1HZ LYS 18 1HZ LYS 18 13.528 3.306 3.248 463 2HZ LYS 18 3HZ LYS 18 12.343 4.200 4.072 464 3HZ LYS 18 2HZ LYS 18 12.357 2.504 4.181 465 H LYS 19 H LYS 19 8.875 3.862 -2.639 466 HA LYS 19 HA LYS 19 9.904 6.435 -3.638 467 1HB LYS 19 2HB LYS 19 11.523 4.644 -4.369 468 2HB LYS 19 1HB LYS 19 10.204 3.873 -5.263 469 1HG LYS 19 2HG LYS 19 9.955 5.916 -6.659 470 2HG LYS 19 1HG LYS 19 11.250 6.701 -5.740 471 1HD LYS 19 2HD LYS 19 12.847 4.962 -6.516 472 2HD LYS 19 1HD LYS 19 11.548 4.184 -7.439 473 1HE LYS 19 2HE LYS 19 11.303 6.228 -8.831 474 2HE LYS 19 1HE LYS 19 12.598 7.018 -7.901 475 1HZ LYS 19 2HZ LYS 19 14.098 5.276 -8.589 476 2HZ LYS 19 1HZ LYS 19 12.862 4.523 -9.478 477 3HZ LYS 19 3HZ LYS 19 13.426 6.058 -9.938 478 H CYS 20 H CYS 20 7.512 6.405 -2.844 479 HA CYS 20 HA CYS 20 5.694 5.957 -5.121 480 1HB CYS 20 2HB CYS 20 5.219 7.022 -2.315 481 2HB CYS 20 1HB CYS 20 3.967 6.966 -3.565 482 H GLU 21 H GLU 21 4.147 7.708 -5.586 483 HA GLU 21 HA GLU 21 5.619 10.011 -6.613 484 1HB GLU 21 2HB GLU 21 2.653 9.304 -6.819 485 2HB GLU 21 1HB GLU 21 3.536 10.461 -7.822 486 1HG GLU 21 2HG GLU 21 4.823 8.714 -8.883 487 2HG GLU 21 1HG GLU 21 4.255 7.495 -7.735 488 H GLY 22 H GLY 22 5.012 12.151 -6.301 489 1HA GLY 22 2HA GLY 22 4.468 14.066 -5.145 490 2HA GLY 22 1HA GLY 22 3.024 13.203 -4.602 491 H SER 23 H SER 23 2.991 12.241 -2.627 492 HA SER 23 HA SER 23 5.272 11.924 -0.891 493 1HB SER 23 2HB SER 23 4.534 13.537 0.866 494 2HB SER 23 1HB SER 23 4.988 14.367 -0.636 495 HG SER 23 HG SER 23 2.320 13.703 0.162 496 H ILE 24 H ILE 24 3.392 10.246 -1.908 497 HA ILE 24 HA ILE 24 1.182 9.645 -0.218 498 HB ILE 24 HB ILE 24 2.743 8.169 -2.324 499 1HG1 ILE 24 2HG1 ILE 24 1.310 9.941 -3.129 500 2HG1 ILE 24 1HG1 ILE 24 0.701 8.365 -3.646 501 1HG2 ILE 24 1HG2 ILE 24 0.389 6.965 -0.844 502 2HG2 ILE 24 3HG2 ILE 24 1.099 6.336 -2.352 503 3HG2 ILE 24 2HG2 ILE 24 2.062 6.364 -0.864 504 1HD1 ILE 24 2HD1 ILE 24 -1.042 8.434 -1.894 505 2HD1 ILE 24 1HD1 ILE 24 -0.441 10.021 -1.351 506 3HD1 ILE 24 3HD1 ILE 24 -1.146 9.842 -2.970 507 H ALA 25 H ALA 25 4.522 8.625 -0.186 508 HA ALA 25 HA ALA 25 4.620 6.431 1.446 509 1HB ALA 25 2HB ALA 25 6.598 7.534 0.455 510 2HB ALA 25 1HB ALA 25 6.417 8.901 1.576 511 3HB ALA 25 3HB ALA 25 6.841 7.291 2.203 512 H THR 26 H THR 26 4.321 9.781 2.504 513 HA THR 26 HA THR 26 4.482 9.517 5.284 514 HB THR 26 HB THR 26 2.788 11.442 3.634 515 HG1 THR 26 HG1 THR 26 4.668 12.769 3.876 516 1HG2 THR 26 1HG2 THR 26 3.837 11.746 6.488 517 2HG2 THR 26 3HG2 THR 26 2.996 13.001 5.548 518 3HG2 THR 26 2HG2 THR 26 2.131 11.525 6.032 519 H MET 27 H MET 27 1.619 9.319 3.195 520 HA MET 27 HA MET 27 -0.411 9.120 5.097 521 1HB MET 27 2HB MET 27 -0.210 7.810 2.357 522 2HB MET 27 1HB MET 27 -1.655 7.761 3.361 523 1HG MET 27 2HG MET 27 -1.809 9.477 1.613 524 2HG MET 27 1HG MET 27 -1.927 10.162 3.235 525 1HE MET 27 1HE MET 27 0.363 11.194 4.490 526 2HE MET 27 3HE MET 27 0.900 12.607 3.552 527 3HE MET 27 2HE MET 27 -0.837 12.313 3.806 528 H ILE 28 H ILE 28 1.438 6.448 3.639 529 HA ILE 28 HA ILE 28 0.102 4.311 4.934 530 HB ILE 28 HB ILE 28 2.944 4.506 3.882 531 1HG1 ILE 28 2HG1 ILE 28 2.081 3.002 2.054 532 2HG1 ILE 28 1HG1 ILE 28 0.447 3.278 2.666 533 1HG2 ILE 28 2HG2 ILE 28 2.884 2.732 5.574 534 2HG2 ILE 28 1HG2 ILE 28 1.467 2.004 4.788 535 3HG2 ILE 28 3HG2 ILE 28 3.037 2.037 3.950 536 1HD1 ILE 28 1HD1 ILE 28 2.321 5.431 1.594 537 2HD1 ILE 28 3HD1 ILE 28 0.967 4.694 0.711 538 3HD1 ILE 28 2HD1 ILE 28 0.640 5.688 2.138 539 H LYS 29 H LYS 29 3.049 6.062 5.810 540 HA LYS 29 HA LYS 29 3.850 4.626 8.078 541 1HB LYS 29 2HB LYS 29 5.119 6.428 6.843 542 2HB LYS 29 1HB LYS 29 4.099 7.631 7.629 543 1HG LYS 29 2HG LYS 29 5.873 5.685 9.150 544 2HG LYS 29 1HG LYS 29 6.398 7.289 8.636 545 1HD LYS 29 2HD LYS 29 4.544 8.289 10.013 546 2HD LYS 29 1HD LYS 29 4.166 6.664 10.618 547 1HE LYS 29 2HE LYS 29 6.422 6.473 11.591 548 2HE LYS 29 1HE LYS 29 6.824 8.101 10.982 549 1HZ LYS 29 2HZ LYS 29 5.021 8.988 12.293 550 2HZ LYS 29 1HZ LYS 29 4.642 7.443 12.875 551 3HZ LYS 29 3HZ LYS 29 6.127 8.160 13.277 552 H LYS 30 H LYS 30 1.795 7.526 7.918 553 HA LYS 30 HA LYS 30 1.254 7.680 10.696 554 1HB LYS 30 2HB LYS 30 0.059 8.968 8.258 555 2HB LYS 30 1HB LYS 30 -0.782 9.111 9.812 556 1HG LYS 30 2HG LYS 30 0.661 11.039 9.509 557 2HG LYS 30 1HG LYS 30 1.269 10.054 10.841 558 1HD LYS 30 2HD LYS 30 2.924 9.039 9.128 559 2HD LYS 30 1HD LYS 30 2.417 10.340 8.042 560 1HE LYS 30 2HE LYS 30 4.476 10.982 9.198 561 2HE LYS 30 1HE LYS 30 3.142 12.018 9.754 562 1HZ LYS 30 2HZ LYS 30 2.890 10.587 11.672 563 2HZ LYS 30 1HZ LYS 30 4.168 9.607 11.140 564 3HZ LYS 30 3HZ LYS 30 4.465 11.217 11.591 565 H LYS 31 H LYS 31 -0.584 6.234 8.073 566 HA LYS 31 HA LYS 31 -2.971 5.575 9.338 567 1HB LYS 31 2HB LYS 31 -1.332 4.201 7.181 568 2HB LYS 31 1HB LYS 31 -2.846 3.491 7.738 569 1HG LYS 31 2HG LYS 31 -2.848 6.382 6.892 570 2HG LYS 31 1HG LYS 31 -2.743 5.137 5.643 571 1HD LYS 31 2HD LYS 31 -5.074 5.852 6.023 572 2HD LYS 31 1HD LYS 31 -4.852 4.141 6.404 573 1HE LYS 31 2HE LYS 31 -4.804 4.673 8.828 574 2HE LYS 31 1HE LYS 31 -4.997 6.404 8.453 575 1HZ LYS 31 1HZ LYS 31 -6.891 4.239 7.742 576 2HZ LYS 31 3HZ LYS 31 -7.088 5.366 8.998 577 3HZ LYS 31 2HZ LYS 31 -7.082 5.887 7.381 578 H CYS 32 H CYS 32 -0.085 3.524 9.078 579 HA CYS 32 HA CYS 32 -1.099 1.448 10.795 580 1HB CYS 32 2HB CYS 32 0.732 1.316 8.940 581 2HB CYS 32 1HB CYS 32 1.842 1.903 10.189 582 H ASP 33 H ASP 33 1.078 4.189 11.241 583 HA ASP 33 HA ASP 33 0.974 4.200 14.093 584 1HB ASP 33 2HB ASP 33 3.495 3.566 14.364 585 2HB ASP 33 1HB ASP 33 2.286 2.284 14.238 586 H LYS 34 H LYS 34 0.474 6.318 13.287 587 HA LYS 34 HA LYS 34 2.347 8.132 12.183 588 1HB LYS 34 2HB LYS 34 0.831 9.880 13.078 589 2HB LYS 34 1HB LYS 34 -0.065 8.584 12.275 590 1HG LYS 34 2HG LYS 34 -0.603 7.576 14.481 591 2HG LYS 34 1HG LYS 34 0.296 8.866 15.293 592 1HD LYS 34 2HD LYS 34 -2.177 9.278 13.563 593 2HD LYS 34 1HD LYS 34 -2.167 9.220 15.332 594 1HE LYS 34 2HE LYS 34 -0.681 11.224 15.386 595 2HE LYS 34 1HE LYS 34 -0.742 11.303 13.608 596 1HZ LYS 34 1HZ LYS 34 -3.065 11.456 15.438 597 2HZ LYS 34 3HZ LYS 34 -2.353 12.766 14.623 598 3HZ LYS 34 2HZ LYS 34 -3.126 11.535 13.743 No H/Q in entry = 598 Start of MODEL 9 Raw file had 604 H/Q atoms Start of MODEL 9 1 1H GLY 1 1H GLY 1 1.498 -15.797 0.619 2 2H GLY 1 3H GLY 1 1.069 -17.441 0.641 3 3H GLY 1 2H GLY 1 0.203 -16.325 1.584 4 1HA GLY 1 2HA GLY 1 1.696 -17.618 2.943 5 2HA GLY 1 1HA GLY 1 3.047 -17.068 1.935 6 H VAL 2 H VAL 2 3.021 -14.593 1.628 7 HA VAL 2 HA VAL 2 3.459 -13.316 4.127 8 HB VAL 2 HB VAL 2 4.621 -12.700 2.069 9 1HG1 VAL 2 2HG1 VAL 2 2.846 -12.880 0.397 10 2HG1 VAL 2 1HG1 VAL 2 2.018 -11.463 1.087 11 3HG1 VAL 2 3HG1 VAL 2 3.613 -11.279 0.334 12 1HG2 VAL 2 1HG2 VAL 2 4.624 -11.103 3.891 13 2HG2 VAL 2 3HG2 VAL 2 4.576 -10.241 2.338 14 3HG2 VAL 2 2HG2 VAL 2 3.101 -10.385 3.318 15 H ILE 3 H ILE 3 0.846 -13.007 1.773 16 HA ILE 3 HA ILE 3 -1.044 -12.223 3.900 17 HB ILE 3 HB ILE 3 -0.553 -10.674 1.327 18 1HG1 ILE 3 2HG1 ILE 3 -0.260 -9.883 4.243 19 2HG1 ILE 3 1HG1 ILE 3 1.018 -10.048 3.039 20 1HG2 ILE 3 2HG2 ILE 3 -2.972 -10.852 1.659 21 2HG2 ILE 3 1HG2 ILE 3 -2.804 -10.279 3.334 22 3HG2 ILE 3 3HG2 ILE 3 -2.439 -9.193 1.971 23 1HD1 ILE 3 2HD1 ILE 3 0.134 -8.115 1.781 24 2HD1 ILE 3 1HD1 ILE 3 -1.170 -7.926 2.980 25 3HD1 ILE 3 3HD1 ILE 3 0.519 -7.684 3.463 26 HA PRO 4 HA PRO 4 -3.329 -15.200 1.440 27 1HB PRO 4 2HB PRO 4 -5.689 -15.182 2.784 28 2HB PRO 4 1HB PRO 4 -4.191 -15.780 3.574 29 1HG PRO 4 1HG PRO 4 -5.425 -12.993 3.716 30 2HG PRO 4 2HG PRO 4 -4.961 -14.070 5.078 31 1HD PRO 4 1HD PRO 4 -3.267 -12.131 4.181 32 2HD PRO 4 2HD PRO 4 -2.641 -13.728 4.715 33 H LYS 5 H LYS 5 -5.378 -15.378 0.273 34 HA LYS 5 HA LYS 5 -5.713 -13.418 -1.681 35 1HB LYS 5 2HB LYS 5 -6.352 -15.787 -1.924 36 2HB LYS 5 1HB LYS 5 -7.657 -15.578 -0.750 37 1HG LYS 5 2HG LYS 5 -8.777 -13.978 -2.292 38 2HG LYS 5 1HG LYS 5 -7.473 -14.210 -3.472 39 1HD LYS 5 2HD LYS 5 -8.053 -16.629 -3.612 40 2HD LYS 5 1HD LYS 5 -9.361 -16.377 -2.442 41 1HE LYS 5 2HE LYS 5 -10.475 -14.812 -4.033 42 2HE LYS 5 1HE LYS 5 -9.167 -15.101 -5.206 43 1HZ LYS 5 2HZ LYS 5 -9.730 -17.427 -5.215 44 2HZ LYS 5 1HZ LYS 5 -10.977 -17.162 -4.091 45 3HZ LYS 5 3HZ LYS 5 -11.077 -16.484 -5.645 46 H LYS 6 H LYS 6 -7.922 -14.193 0.978 47 HA LYS 6 HA LYS 6 -10.006 -12.440 0.527 48 1HB LYS 6 2HB LYS 6 -9.779 -14.305 2.239 49 2HB LYS 6 1HB LYS 6 -8.883 -13.185 3.261 50 1HG LYS 6 2HG LYS 6 -11.743 -12.733 2.314 51 2HG LYS 6 1HG LYS 6 -11.320 -13.496 3.847 52 1HD LYS 6 2HD LYS 6 -10.720 -10.615 3.052 53 2HD LYS 6 1HD LYS 6 -11.958 -11.164 4.178 54 1HE LYS 6 2HE LYS 6 -10.202 -12.052 5.703 55 2HE LYS 6 1HE LYS 6 -8.947 -11.461 4.586 56 1HZ LYS 6 1HZ LYS 6 -11.001 -9.795 5.920 57 2HZ LYS 6 3HZ LYS 6 -9.364 -9.909 6.367 58 3HZ LYS 6 2HZ LYS 6 -9.790 -9.242 4.864 59 H ILE 7 H ILE 7 -7.146 -11.822 2.554 60 HA ILE 7 HA ILE 7 -7.738 -9.231 3.414 61 HB ILE 7 HB ILE 7 -5.089 -10.601 2.908 62 1HG1 ILE 7 2HG1 ILE 7 -6.543 -11.566 4.676 63 2HG1 ILE 7 1HG1 ILE 7 -4.994 -10.964 5.283 64 1HG2 ILE 7 1HG2 ILE 7 -5.502 -7.916 4.283 65 2HG2 ILE 7 3HG2 ILE 7 -3.997 -8.861 4.314 66 3HG2 ILE 7 2HG2 ILE 7 -4.607 -8.215 2.776 67 1HD1 ILE 7 1HD1 ILE 7 -7.666 -9.497 5.501 68 2HD1 ILE 7 3HD1 ILE 7 -6.859 -10.393 6.811 69 3HD1 ILE 7 2HD1 ILE 7 -6.113 -8.924 6.146 70 H TRP 8 H TRP 8 -6.086 -10.198 0.408 71 HA TRP 8 HA TRP 8 -5.333 -7.646 -0.476 72 1HB TRP 8 2HB TRP 8 -6.092 -10.099 -2.102 73 2HB TRP 8 1HB TRP 8 -5.430 -8.610 -2.809 74 HD1 TRP 8 1HD TRP 8 -4.192 -11.892 -1.472 75 HE1 TRP 8 1HE TRP 8 -1.742 -11.821 -0.877 76 HE3 TRP 8 3HE TRP 8 -3.553 -6.822 -1.583 77 HZ2 TRP 8 2HZ TRP 8 0.252 -9.829 -0.543 78 HZ3 TRP 8 3HZ TRP 8 -1.311 -5.879 -1.128 79 HH2 TRP 8 2HH TRP 8 0.585 -7.381 -0.610 80 H GLU 9 H GLU 9 -8.433 -9.307 -1.001 81 HA GLU 9 HA GLU 9 -9.644 -7.184 -2.482 82 1HB GLU 9 2HB GLU 9 -10.896 -9.417 -0.854 83 2HB GLU 9 1HB GLU 9 -11.836 -8.240 -1.780 84 1HG GLU 9 2HG GLU 9 -11.648 -10.121 -3.215 85 2HG GLU 9 1HG GLU 9 -10.461 -8.963 -3.838 86 H THR 10 H THR 10 -9.507 -7.893 0.966 87 HA THR 10 HA THR 10 -11.357 -5.989 1.927 88 HB THR 10 HB THR 10 -8.822 -7.063 3.245 89 HG1 THR 10 HG1 THR 10 -10.346 -8.658 2.583 90 1HG2 THR 10 1HG2 THR 10 -11.288 -5.826 4.545 91 2HG2 THR 10 3HG2 THR 10 -9.926 -6.590 5.397 92 3HG2 THR 10 2HG2 THR 10 -9.669 -5.090 4.481 93 H VAL 11 H VAL 11 -7.878 -5.719 1.356 94 HA VAL 11 HA VAL 11 -7.633 -3.057 2.395 95 HB VAL 11 HB VAL 11 -5.355 -3.101 1.563 96 1HG1 VAL 11 1HG1 VAL 11 -6.170 -5.648 3.002 97 2HG1 VAL 11 3HG1 VAL 11 -4.519 -4.995 2.919 98 3HG1 VAL 11 2HG1 VAL 11 -5.798 -4.073 3.738 99 1HG2 VAL 11 1HG2 VAL 11 -5.603 -4.289 -0.557 100 2HG2 VAL 11 3HG2 VAL 11 -4.386 -5.083 0.466 101 3HG2 VAL 11 2HG2 VAL 11 -6.009 -5.786 0.317 102 H CYS 12 H CYS 12 -8.286 -4.348 -0.745 103 HA CYS 12 HA CYS 12 -7.495 -2.878 -2.726 104 1HB CYS 12 2HB CYS 12 -10.287 -3.743 -2.090 105 2HB CYS 12 1HB CYS 12 -10.060 -2.683 -3.474 106 HA PRO 13 HA PRO 13 -10.273 1.011 -2.568 107 1HB PRO 13 2HB PRO 13 -11.624 1.663 -0.256 108 2HB PRO 13 1HB PRO 13 -12.313 0.605 -1.530 109 1HG PRO 13 1HG PRO 13 -10.858 -0.207 1.029 110 2HG PRO 13 2HG PRO 13 -12.436 -0.788 0.403 111 1HD PRO 13 1HD PRO 13 -10.200 -2.223 -0.052 112 2HD PRO 13 2HD PRO 13 -11.421 -2.029 -1.355 113 H THR 14 H THR 14 -9.065 0.364 0.696 114 HA THR 14 HA THR 14 -8.192 2.988 1.348 115 HB THR 14 HB THR 14 -7.269 0.282 2.383 116 HG1 THR 14 HG1 THR 14 -8.868 0.702 3.997 117 1HG2 THR 14 1HG2 THR 14 -7.079 3.028 3.708 118 2HG2 THR 14 3HG2 THR 14 -6.686 1.478 4.484 119 3HG2 THR 14 2HG2 THR 14 -5.713 2.054 3.113 120 H VAL 15 H VAL 15 -6.413 0.170 0.112 121 HA VAL 15 HA VAL 15 -3.862 1.461 0.033 122 HB VAL 15 HB VAL 15 -3.053 -0.472 -1.157 123 1HG1 VAL 15 2HG1 VAL 15 -3.231 -0.608 1.260 124 2HG1 VAL 15 1HG1 VAL 15 -4.908 -1.180 1.136 125 3HG1 VAL 15 3HG1 VAL 15 -3.574 -2.199 0.541 126 1HG2 VAL 15 2HG2 VAL 15 -5.933 -1.423 -1.346 127 2HG2 VAL 15 1HG2 VAL 15 -4.880 -0.954 -2.699 128 3HG2 VAL 15 3HG2 VAL 15 -4.497 -2.394 -1.731 129 H GLU 16 H GLU 16 -6.432 1.135 -2.271 130 HA GLU 16 HA GLU 16 -5.274 1.329 -4.738 131 1HB GLU 16 2HB GLU 16 -7.655 1.041 -4.434 132 2HB GLU 16 1HB GLU 16 -7.825 2.670 -3.767 133 1HG GLU 16 2HG GLU 16 -7.174 3.624 -5.979 134 2HG GLU 16 1HG GLU 16 -6.986 1.981 -6.626 135 HA PRO 17 HA PRO 17 -5.359 6.217 -4.786 136 1HB PRO 17 2HB PRO 17 -4.885 7.412 -2.308 137 2HB PRO 17 1HB PRO 17 -6.506 7.200 -3.043 138 1HG PRO 17 1HG PRO 17 -5.074 5.395 -1.045 139 2HG PRO 17 2HG PRO 17 -6.753 6.036 -0.982 140 1HD PRO 17 1HD PRO 17 -6.360 3.558 -1.880 141 2HD PRO 17 2HD PRO 17 -7.469 4.633 -2.795 142 H TRP 18 H TRP 18 -3.426 4.758 -2.175 143 HA TRP 18 HA TRP 18 -1.039 6.238 -2.681 144 1HB TRP 18 2HB TRP 18 -1.218 3.467 -1.419 145 2HB TRP 18 1HB TRP 18 0.109 4.632 -1.253 146 HD1 TRP 18 1HD TRP 18 -1.431 7.351 -0.438 147 HE1 TRP 18 1HE TRP 18 -2.716 7.554 1.713 148 HE3 TRP 18 3HE TRP 18 -2.090 2.374 0.496 149 HZ2 TRP 18 2HZ TRP 18 -3.896 5.795 3.600 150 HZ3 TRP 18 3HZ TRP 18 -3.339 1.681 2.520 151 HH2 TRP 18 2HH TRP 18 -4.234 3.387 4.065 152 H ALA 19 H ALA 19 -1.903 2.897 -3.502 153 HA ALA 19 HA ALA 19 0.411 2.101 -4.828 154 1HB ALA 19 1HB ALA 19 -2.474 1.251 -5.335 155 2HB ALA 19 3HB ALA 19 -1.028 0.366 -5.890 156 3HB ALA 19 2HB ALA 19 -1.354 0.544 -4.150 157 H LYS 20 H LYS 20 -2.537 3.439 -6.307 158 HA LYS 20 HA LYS 20 -1.718 3.629 -8.981 159 1HB LYS 20 2HB LYS 20 -3.474 5.501 -7.332 160 2HB LYS 20 1HB LYS 20 -3.291 5.631 -9.082 161 1HG LYS 20 2HG LYS 20 -4.437 3.240 -7.579 162 2HG LYS 20 1HG LYS 20 -5.369 4.454 -8.452 163 1HD LYS 20 2HD LYS 20 -3.370 2.515 -9.701 164 2HD LYS 20 1HD LYS 20 -5.134 2.366 -9.755 165 1HE LYS 20 2HE LYS 20 -5.276 4.493 -11.044 166 2HE LYS 20 1HE LYS 20 -3.500 4.627 -11.006 167 1HZ LYS 20 1HZ LYS 20 -5.049 2.395 -12.186 168 2HZ LYS 20 3HZ LYS 20 -4.271 3.634 -13.047 169 3HZ LYS 20 2HZ LYS 20 -3.356 2.523 -12.145 170 H LYS 21 H LYS 21 -1.437 6.066 -6.425 171 HA LYS 21 HA LYS 21 0.364 7.760 -8.012 172 1HB LYS 21 2HB LYS 21 -0.718 8.023 -5.173 173 2HB LYS 21 1HB LYS 21 0.199 9.269 -6.040 174 1HG LYS 21 2HG LYS 21 -1.595 9.442 -7.725 175 2HG LYS 21 1HG LYS 21 -2.503 8.150 -6.918 176 1HD LYS 21 2HD LYS 21 -2.688 9.563 -4.876 177 2HD LYS 21 1HD LYS 21 -1.814 10.863 -5.704 178 1HE LYS 21 2HE LYS 21 -4.509 9.710 -6.568 179 2HE LYS 21 1HE LYS 21 -4.269 11.249 -5.711 180 1HZ LYS 21 1HZ LYS 21 -3.171 10.554 -8.374 181 2HZ LYS 21 3HZ LYS 21 -4.498 11.573 -8.077 182 3HZ LYS 21 2HZ LYS 21 -2.946 12.027 -7.556 183 H CYS 22 H CYS 22 1.626 5.456 -7.803 184 HA CYS 22 HA CYS 22 3.985 6.049 -6.189 185 1HB CYS 22 2HB CYS 22 2.380 4.810 -4.646 186 2HB CYS 22 1HB CYS 22 2.499 3.414 -5.732 187 H SER 23 H SER 23 5.598 4.173 -6.463 188 HA SER 23 HA SER 23 5.383 2.706 -8.999 189 1HB SER 23 2HB SER 23 7.467 3.720 -9.910 190 2HB SER 23 1HB SER 23 6.186 4.931 -9.704 191 HG SER 23 HG SER 23 7.200 5.522 -7.700 192 H GLY 24 H GLY 24 7.663 1.721 -9.455 193 1HA GLY 24 2HA GLY 24 9.505 0.440 -8.691 194 2HA GLY 24 1HA GLY 24 8.964 0.680 -7.021 195 H ASP 25 H ASP 25 9.721 -1.684 -7.463 196 HA ASP 25 HA ASP 25 8.098 -3.594 -8.755 197 1HB ASP 25 2HB ASP 25 9.929 -3.945 -6.333 198 2HB ASP 25 1HB ASP 25 9.328 -5.252 -7.370 199 H ILE 26 H ILE 26 8.150 -2.571 -5.367 200 HA ILE 26 HA ILE 26 6.255 -4.399 -4.336 201 HB ILE 26 HB ILE 26 6.777 -1.561 -3.383 202 1HG1 ILE 26 2HG1 ILE 26 8.916 -2.713 -3.573 203 2HG1 ILE 26 1HG1 ILE 26 8.485 -2.456 -1.886 204 1HG2 ILE 26 1HG2 ILE 26 5.712 -4.002 -1.907 205 2HG2 ILE 26 3HG2 ILE 26 6.118 -2.449 -1.151 206 3HG2 ILE 26 2HG2 ILE 26 4.802 -2.539 -2.336 207 1HD1 ILE 26 2HD1 ILE 26 7.769 -4.841 -1.705 208 2HD1 ILE 26 1HD1 ILE 26 8.204 -5.091 -3.413 209 3HD1 ILE 26 3HD1 ILE 26 9.464 -4.700 -2.222 210 H ALA 27 H ALA 27 5.831 -1.066 -5.487 211 HA ALA 27 HA ALA 27 3.078 -0.736 -5.131 212 1HB ALA 27 2HB ALA 27 4.586 1.094 -5.825 213 2HB ALA 27 1HB ALA 27 4.825 0.318 -7.406 214 3HB ALA 27 3HB ALA 27 3.224 0.948 -6.958 215 H THR 28 H THR 28 4.811 -2.133 -7.880 216 HA THR 28 HA THR 28 2.633 -2.615 -9.612 217 HB THR 28 HB THR 28 5.246 -4.167 -9.326 218 HG1 THR 28 HG1 THR 28 5.911 -2.705 -10.986 219 1HG2 THR 28 1HG2 THR 28 3.361 -3.959 -11.718 220 2HG2 THR 28 3HG2 THR 28 4.948 -4.763 -11.705 221 3HG2 THR 28 2HG2 THR 28 3.619 -5.412 -10.722 222 H TYR 29 H TYR 29 4.153 -4.741 -7.205 223 HA TYR 29 HA TYR 29 2.653 -7.081 -7.632 224 1HB TYR 29 2HB TYR 29 4.633 -7.142 -6.249 225 2HB TYR 29 1HB TYR 29 3.955 -5.971 -5.112 226 HD1 TYR 29 1HD TYR 29 3.069 -9.323 -6.604 227 HD2 TYR 29 2HD TYR 29 3.094 -6.804 -3.125 228 HE1 TYR 29 1HE TYR 29 2.047 -11.141 -5.276 229 HE2 TYR 29 2HE TYR 29 2.076 -8.625 -1.801 230 HH TYR 29 HH TYR 29 1.159 -11.733 -3.302 231 H ILE 30 H ILE 30 2.152 -4.613 -5.140 232 HA ILE 30 HA ILE 30 -0.195 -5.533 -3.953 233 HB ILE 30 HB ILE 30 0.797 -2.693 -4.421 234 1HG1 ILE 30 2HG1 ILE 30 1.073 -4.441 -1.953 235 2HG1 ILE 30 1HG1 ILE 30 2.326 -4.296 -3.188 236 1HG2 ILE 30 1HG2 ILE 30 -1.307 -3.640 -2.430 237 2HG2 ILE 30 3HG2 ILE 30 -0.603 -2.007 -2.489 238 3HG2 ILE 30 2HG2 ILE 30 -1.587 -2.594 -3.842 239 1HD1 ILE 30 2HD1 ILE 30 2.492 -1.857 -2.746 240 2HD1 ILE 30 1HD1 ILE 30 1.247 -2.002 -1.479 241 3HD1 ILE 30 3HD1 ILE 30 2.817 -2.815 -1.285 242 H LYS 31 H LYS 31 0.182 -3.343 -6.689 243 HA LYS 31 HA LYS 31 -2.503 -2.689 -7.196 244 1HB LYS 31 2HB LYS 31 -0.357 -1.697 -8.230 245 2HB LYS 31 1HB LYS 31 -0.340 -3.088 -9.317 246 1HG LYS 31 2HG LYS 31 -1.392 -1.511 -10.637 247 2HG LYS 31 1HG LYS 31 -2.791 -2.313 -9.916 248 1HD LYS 31 2HD LYS 31 -1.575 0.339 -9.036 249 2HD LYS 31 1HD LYS 31 -3.082 0.124 -9.931 250 1HE LYS 31 2HE LYS 31 -4.063 -1.066 -7.951 251 2HE LYS 31 1HE LYS 31 -2.554 -0.750 -7.055 252 1HZ LYS 31 2HZ LYS 31 -2.879 1.589 -7.372 253 2HZ LYS 31 1HZ LYS 31 -4.319 1.308 -8.226 254 3HZ LYS 31 3HZ LYS 31 -4.213 0.900 -6.581 255 H ARG 32 H ARG 32 -0.564 -5.410 -8.340 256 HA ARG 32 HA ARG 32 -2.510 -6.577 -10.064 257 1HB ARG 32 2HB ARG 32 -0.102 -7.134 -10.178 258 2HB ARG 32 1HB ARG 32 -0.202 -7.917 -8.591 259 1HG ARG 32 2HG ARG 32 -1.856 -9.531 -9.492 260 2HG ARG 32 1HG ARG 32 -1.732 -8.771 -11.086 261 1HD ARG 32 2HD ARG 32 0.671 -9.423 -11.192 262 2HD ARG 32 1HD ARG 32 0.519 -10.200 -9.596 263 HE ARG 32 HE ARG 32 -1.503 -11.213 -11.320 264 1HH1 ARG 32 2HH2 ARG 32 1.977 -11.329 -10.860 265 2HH1 ARG 32 1HH2 ARG 32 2.133 -12.899 -11.578 266 1HH2 ARG 32 2HH1 ARG 32 -1.280 -13.255 -12.258 267 2HH2 ARG 32 1HH1 ARG 32 0.284 -13.992 -12.372 268 H GLU 33 H GLU 33 -1.747 -7.133 -6.633 269 HA GLU 33 HA GLU 33 -3.236 -9.478 -6.217 270 1HB GLU 33 2HB GLU 33 -2.702 -7.215 -4.244 271 2HB GLU 33 1HB GLU 33 -3.261 -8.841 -3.829 272 1HG GLU 33 2HG GLU 33 -0.582 -8.155 -5.117 273 2HG GLU 33 1HG GLU 33 -0.835 -8.619 -3.432 274 H CYS 34 H CYS 34 -4.246 -6.154 -5.441 275 HA CYS 34 HA CYS 34 -6.997 -6.778 -4.973 276 1HB CYS 34 2HB CYS 34 -6.058 -4.727 -4.072 277 2HB CYS 34 1HB CYS 34 -5.614 -4.155 -5.695 278 H GLY 35 H GLY 35 -5.291 -5.451 -7.775 279 1HA GLY 35 2HA GLY 35 -7.537 -4.753 -9.347 280 2HA GLY 35 1HA GLY 35 -5.894 -4.991 -9.957 281 H LYS 36 H LYS 36 -5.247 -7.372 -10.051 282 HA LYS 36 HA LYS 36 -6.764 -8.731 -11.972 283 1HB LYS 36 2HB LYS 36 -4.324 -9.102 -11.502 284 2HB LYS 36 1HB LYS 36 -4.778 -9.956 -10.020 285 1HG LYS 36 2HG LYS 36 -5.999 -11.651 -11.356 286 2HG LYS 36 1HG LYS 36 -5.598 -10.781 -12.840 287 1HD LYS 36 2HD LYS 36 -4.094 -12.592 -12.775 288 2HD LYS 36 1HD LYS 36 -3.139 -11.195 -12.278 289 1HE LYS 36 2HE LYS 36 -4.346 -13.234 -10.351 290 2HE LYS 36 1HE LYS 36 -2.673 -13.272 -10.942 291 1HZ LYS 36 2HZ LYS 36 -2.345 -11.085 -9.978 292 2HZ LYS 36 1HZ LYS 36 -3.928 -11.105 -9.363 293 3HZ LYS 36 3HZ LYS 36 -2.792 -12.235 -8.812 294 H LEU 37 H LEU 37 -6.317 -9.718 -8.560 295 HA LEU 37 HA LEU 37 -8.791 -11.311 -8.677 296 1HB LEU 37 2HB LEU 37 -6.517 -11.995 -7.536 297 2HB LEU 37 1HB LEU 37 -7.104 -11.035 -6.180 298 HG LEU 37 HG LEU 37 -7.729 -13.278 -5.754 299 1HD1 LEU 37 2HD1 LEU 37 -9.543 -11.747 -5.186 300 2HD1 LEU 37 1HD1 LEU 37 -10.230 -11.912 -6.816 301 3HD1 LEU 37 3HD1 LEU 37 -10.201 -13.306 -5.721 302 1HD2 LEU 37 1HD2 LEU 37 -7.399 -14.238 -7.963 303 2HD2 LEU 37 3HD2 LEU 37 -8.993 -14.716 -7.334 304 3HD2 LEU 37 2HD2 LEU 37 -8.871 -13.443 -8.568 305 1H TRP 1 1H TRP 1 -6.150 -3.623 9.051 306 2H TRP 1 3H TRP 1 -5.615 -2.526 7.870 307 3H TRP 1 2H TRP 1 -5.019 -2.424 9.458 308 HA TRP 1 HA TRP 1 -6.633 -0.697 9.089 309 1HB TRP 1 2HB TRP 1 -8.543 -3.030 8.563 310 2HB TRP 1 1HB TRP 1 -8.962 -1.310 8.578 311 HD1 TRP 1 1HD TRP 1 -9.697 -2.874 5.979 312 HE1 TRP 1 1HE TRP 1 -8.612 -2.488 3.747 313 HE3 TRP 1 3HE TRP 1 -5.376 -0.578 7.593 314 HZ2 TRP 1 2HZ TRP 1 -6.183 -1.428 2.783 315 HZ3 TRP 1 3HZ TRP 1 -3.713 0.105 5.928 316 HH2 TRP 1 2HH TRP 1 -4.107 -0.314 3.522 317 H SER 2 H SER 2 -7.911 -3.785 10.268 318 HA SER 2 HA SER 2 -8.609 -2.880 12.905 319 1HB SER 2 2HB SER 2 -9.599 -4.859 11.624 320 2HB SER 2 1HB SER 2 -8.079 -5.728 11.923 321 HG SER 2 HG SER 2 -9.811 -4.675 13.940 322 H THR 3 H THR 3 -7.631 -4.488 14.752 323 HA THR 3 HA THR 3 -5.014 -3.694 15.374 324 HB THR 3 HB THR 3 -6.539 -6.172 16.295 325 HG1 THR 3 HG1 THR 3 -7.092 -4.752 18.046 326 1HG2 THR 3 1HG2 THR 3 -4.200 -4.736 17.638 327 2HG2 THR 3 3HG2 THR 3 -5.143 -6.074 18.336 328 3HG2 THR 3 2HG2 THR 3 -4.138 -6.352 16.898 329 H ILE 4 H ILE 4 -6.091 -6.897 14.266 330 HA ILE 4 HA ILE 4 -3.431 -7.903 13.786 331 HB ILE 4 HB ILE 4 -6.139 -8.936 12.868 332 1HG1 ILE 4 2HG1 ILE 4 -6.133 -8.806 15.275 333 2HG1 ILE 4 1HG1 ILE 4 -6.020 -10.496 14.779 334 1HG2 ILE 4 1HG2 ILE 4 -3.468 -10.388 12.990 335 2HG2 ILE 4 3HG2 ILE 4 -5.040 -11.148 12.649 336 3HG2 ILE 4 2HG2 ILE 4 -4.371 -9.945 11.524 337 1HD1 ILE 4 2HD1 ILE 4 -3.576 -10.478 15.254 338 2HD1 ILE 4 1HD1 ILE 4 -3.691 -8.775 15.758 339 3HD1 ILE 4 3HD1 ILE 4 -4.528 -10.038 16.689 340 H VAL 5 H VAL 5 -6.075 -6.838 11.681 341 HA VAL 5 HA VAL 5 -4.977 -7.478 9.185 342 HB VAL 5 HB VAL 5 -6.841 -5.191 9.901 343 1HG1 VAL 5 2HG1 VAL 5 -5.925 -4.860 7.637 344 2HG1 VAL 5 1HG1 VAL 5 -6.379 -6.520 7.196 345 3HG1 VAL 5 3HG1 VAL 5 -7.639 -5.316 7.557 346 1HG2 VAL 5 1HG2 VAL 5 -7.736 -7.356 10.648 347 2HG2 VAL 5 3HG2 VAL 5 -8.669 -6.742 9.265 348 3HG2 VAL 5 2HG2 VAL 5 -7.476 -8.040 9.029 349 H LYS 6 H LYS 6 -4.687 -4.455 11.020 350 HA LYS 6 HA LYS 6 -3.301 -2.924 9.101 351 1HB LYS 6 2HB LYS 6 -4.308 -1.958 11.128 352 2HB LYS 6 1HB LYS 6 -3.077 -2.753 12.130 353 1HG LYS 6 2HG LYS 6 -1.302 -1.447 11.041 354 2HG LYS 6 1HG LYS 6 -2.472 -0.720 9.933 355 1HD LYS 6 2HD LYS 6 -2.397 -0.346 12.959 356 2HD LYS 6 1HD LYS 6 -1.825 0.817 11.757 357 1HE LYS 6 2HE LYS 6 -4.718 -0.100 12.138 358 2HE LYS 6 1HE LYS 6 -4.041 1.478 12.594 359 1HZ LYS 6 2HZ LYS 6 -3.533 1.891 10.289 360 2HZ LYS 6 1HZ LYS 6 -4.170 0.380 9.846 361 3HZ LYS 6 3HZ LYS 6 -5.190 1.578 10.489 362 H LEU 7 H LEU 7 -2.038 -5.060 11.632 363 HA LEU 7 HA LEU 7 0.728 -4.661 11.220 364 1HB LEU 7 2HB LEU 7 -0.736 -7.199 12.076 365 2HB LEU 7 1HB LEU 7 1.000 -6.919 12.239 366 HG LEU 7 HG LEU 7 -1.144 -5.217 13.555 367 1HD1 LEU 7 1HD1 LEU 7 0.570 -7.425 14.767 368 2HD1 LEU 7 3HD1 LEU 7 -0.506 -6.336 15.675 369 3HD1 LEU 7 2HD1 LEU 7 -1.188 -7.480 14.497 370 1HD2 LEU 7 2HD2 LEU 7 1.868 -5.256 13.972 371 2HD2 LEU 7 1HD2 LEU 7 0.923 -3.959 13.203 372 3HD2 LEU 7 3HD2 LEU 7 0.703 -4.314 14.930 373 H THR 8 H THR 8 -1.539 -6.832 9.611 374 HA THR 8 HA THR 8 0.304 -8.346 8.070 375 HB THR 8 HB THR 8 -2.596 -7.621 7.443 376 HG1 THR 8 HG1 THR 8 -2.294 -8.633 9.489 377 1HG2 THR 8 1HG2 THR 8 -0.928 -9.979 6.467 378 2HG2 THR 8 3HG2 THR 8 -2.665 -9.731 6.170 379 3HG2 THR 8 2HG2 THR 8 -1.479 -8.605 5.476 380 H ILE 9 H ILE 9 -1.623 -5.496 7.210 381 HA ILE 9 HA ILE 9 -0.504 -5.266 4.557 382 HB ILE 9 HB ILE 9 -2.830 -4.679 5.077 383 1HG1 ILE 9 2HG1 ILE 9 -3.002 -2.557 3.858 384 2HG1 ILE 9 1HG1 ILE 9 -1.277 -2.266 4.099 385 1HG2 ILE 9 2HG2 ILE 9 -2.570 -3.735 7.317 386 2HG2 ILE 9 1HG2 ILE 9 -1.697 -2.336 6.658 387 3HG2 ILE 9 3HG2 ILE 9 -3.412 -2.592 6.253 388 1HD1 ILE 9 1HD1 ILE 9 -2.485 -4.575 2.500 389 2HD1 ILE 9 3HD1 ILE 9 -1.742 -3.110 1.817 390 3HD1 ILE 9 2HD1 ILE 9 -0.746 -4.271 2.720 391 H CYS 10 H CYS 10 0.375 -4.034 7.635 392 HA CYS 10 HA CYS 10 1.500 -1.545 7.213 393 1HB CYS 10 2HB CYS 10 1.874 -3.739 9.148 394 2HB CYS 10 1HB CYS 10 3.310 -2.738 8.958 395 HA PRO 11 HA PRO 11 5.876 -3.330 6.169 396 1HB PRO 11 2HB PRO 11 6.057 -5.941 5.288 397 2HB PRO 11 1HB PRO 11 6.182 -5.475 7.015 398 1HG PRO 11 1HG PRO 11 3.720 -6.427 5.481 399 2HG PRO 11 2HG PRO 11 4.375 -7.036 7.038 400 1HD PRO 11 1HD PRO 11 2.371 -5.250 7.046 401 2HD PRO 11 2HD PRO 11 3.719 -5.065 8.217 402 H THR 12 H THR 12 3.237 -4.768 4.318 403 HA THR 12 HA THR 12 4.343 -4.801 1.733 404 HB THR 12 HB THR 12 1.467 -4.392 2.661 405 HG1 THR 12 HG1 THR 12 2.934 -6.718 1.903 406 1HG2 THR 12 1HG2 THR 12 2.449 -5.297 -0.079 407 2HG2 THR 12 3HG2 THR 12 0.758 -5.291 0.476 408 3HG2 THR 12 2HG2 THR 12 1.634 -3.758 0.287 409 H LEU 13 H LEU 13 2.221 -2.329 3.167 410 HA LEU 13 HA LEU 13 2.462 -0.458 1.023 411 1HB LEU 13 2HB LEU 13 1.609 0.004 3.908 412 2HB LEU 13 1HB LEU 13 1.410 1.151 2.572 413 HG LEU 13 HG LEU 13 0.119 -1.586 2.752 414 1HD1 LEU 13 1HD1 LEU 13 -1.064 1.206 3.074 415 2HD1 LEU 13 3HD1 LEU 13 -1.999 -0.310 3.034 416 3HD1 LEU 13 2HD1 LEU 13 -0.853 -0.007 4.358 417 1HD2 LEU 13 2HD2 LEU 13 -0.240 0.588 0.646 418 2HD2 LEU 13 1HD2 LEU 13 0.545 -0.992 0.406 419 3HD2 LEU 13 3HD2 LEU 13 -1.190 -0.910 0.763 420 H LYS 14 H LYS 14 4.229 -0.819 4.052 421 HA LYS 14 HA LYS 14 5.692 1.586 4.098 422 1HB LYS 14 2HB LYS 14 6.291 -1.231 5.048 423 2HB LYS 14 1HB LYS 14 7.491 0.048 5.228 424 1HG LYS 14 2HG LYS 14 4.653 0.315 6.294 425 2HG LYS 14 1HG LYS 14 5.953 -0.427 7.239 426 1HD LYS 14 2HD LYS 14 5.916 2.431 6.162 427 2HD LYS 14 1HD LYS 14 5.597 1.950 7.836 428 1HE LYS 14 2HE LYS 14 7.955 0.959 7.901 429 2HE LYS 14 1HE LYS 14 8.236 1.720 6.319 430 1HZ LYS 14 2HZ LYS 14 7.705 3.847 7.285 431 2HZ LYS 14 1HZ LYS 14 7.436 3.125 8.797 432 3HZ LYS 14 3HZ LYS 14 8.991 3.110 8.115 433 H SER 15 H SER 15 6.574 -1.523 2.655 434 HA SER 15 HA SER 15 9.030 -0.777 1.470 435 1HB SER 15 2HB SER 15 7.030 -2.935 0.657 436 2HB SER 15 1HB SER 15 8.704 -2.813 0.061 437 HG SER 15 HG SER 15 7.946 -3.069 2.804 438 H MET 16 H MET 16 5.723 -0.630 0.263 439 HA MET 16 HA MET 16 6.274 0.220 -2.404 440 1HB MET 16 2HB MET 16 4.079 -0.682 -1.566 441 2HB MET 16 1HB MET 16 3.831 0.831 -0.683 442 1HG MET 16 2HG MET 16 3.812 2.099 -2.766 443 2HG MET 16 1HG MET 16 4.194 0.646 -3.701 444 1HE MET 16 2HE MET 16 1.664 1.264 -0.674 445 2HE MET 16 1HE MET 16 1.496 2.686 -1.732 446 3HE MET 16 3HE MET 16 0.154 1.529 -1.579 447 H ALA 17 H ALA 17 5.758 1.942 0.602 448 HA ALA 17 HA ALA 17 5.451 4.598 -0.314 449 1HB ALA 17 2HB ALA 17 4.844 3.886 1.965 450 2HB ALA 17 1HB ALA 17 6.551 3.568 2.342 451 3HB ALA 17 3HB ALA 17 6.009 5.227 2.025 452 H LYS 18 H LYS 18 8.282 2.666 0.292 453 HA LYS 18 HA LYS 18 10.372 4.422 0.594 454 1HB LYS 18 2HB LYS 18 10.375 1.992 -1.246 455 2HB LYS 18 1HB LYS 18 11.795 2.753 -0.518 456 1HG LYS 18 2HG LYS 18 9.549 1.360 0.998 457 2HG LYS 18 1HG LYS 18 11.147 0.683 0.666 458 1HD LYS 18 2HD LYS 18 12.197 2.419 2.069 459 2HD LYS 18 1HD LYS 18 10.619 3.175 2.349 460 1HE LYS 18 2HE LYS 18 11.296 1.801 4.288 461 2HE LYS 18 1HE LYS 18 9.832 1.140 3.526 462 1HZ LYS 18 1HZ LYS 18 12.604 0.192 3.084 463 2HZ LYS 18 3HZ LYS 18 11.423 -0.581 4.029 464 3HZ LYS 18 2HZ LYS 18 11.207 -0.438 2.349 465 H LYS 19 H LYS 19 8.716 3.641 -2.430 466 HA LYS 19 HA LYS 19 9.828 6.108 -3.636 467 1HB LYS 19 2HB LYS 19 11.230 4.122 -4.350 468 2HB LYS 19 1HB LYS 19 9.766 3.435 -5.078 469 1HG LYS 19 2HG LYS 19 9.592 5.366 -6.610 470 2HG LYS 19 1HG LYS 19 10.979 6.128 -5.834 471 1HD LYS 19 2HD LYS 19 11.659 5.178 -7.953 472 2HD LYS 19 1HD LYS 19 12.441 4.298 -6.640 473 1HE LYS 19 2HE LYS 19 9.923 3.277 -8.021 474 2HE LYS 19 1HE LYS 19 11.560 2.891 -8.592 475 1HZ LYS 19 2HZ LYS 19 12.045 1.969 -6.423 476 2HZ LYS 19 1HZ LYS 19 10.464 2.302 -5.902 477 3HZ LYS 19 3HZ LYS 19 10.725 1.187 -7.151 478 H CYS 20 H CYS 20 7.458 6.290 -2.671 479 HA CYS 20 HA CYS 20 5.578 5.986 -4.943 480 1HB CYS 20 2HB CYS 20 5.103 6.878 -2.080 481 2HB CYS 20 1HB CYS 20 3.869 6.913 -3.351 482 H GLU 21 H GLU 21 4.149 7.810 -5.388 483 HA GLU 21 HA GLU 21 5.831 10.084 -6.154 484 1HB GLU 21 2HB GLU 21 2.881 9.687 -6.766 485 2HB GLU 21 1HB GLU 21 4.055 10.660 -7.652 486 1HG GLU 21 2HG GLU 21 3.869 7.622 -7.578 487 2HG GLU 21 1HG GLU 21 3.547 8.684 -8.953 488 H GLY 22 H GLY 22 5.159 12.250 -5.927 489 1HA GLY 22 2HA GLY 22 4.533 14.145 -4.780 490 2HA GLY 22 1HA GLY 22 3.022 13.293 -4.444 491 H SER 23 H SER 23 2.621 12.586 -2.463 492 HA SER 23 HA SER 23 4.714 12.252 -0.419 493 1HB SER 23 2HB SER 23 2.380 14.208 -0.080 494 2HB SER 23 1HB SER 23 3.509 13.721 1.205 495 HG SER 23 HG SER 23 5.216 14.594 -0.135 496 H ILE 24 H ILE 24 3.190 10.440 -1.769 497 HA ILE 24 HA ILE 24 0.883 9.514 -0.319 498 HB ILE 24 HB ILE 24 2.711 8.411 -2.446 499 1HG1 ILE 24 2HG1 ILE 24 1.184 10.141 -3.162 500 2HG1 ILE 24 1HG1 ILE 24 0.763 8.597 -3.900 501 1HG2 ILE 24 1HG2 ILE 24 0.394 6.873 -1.253 502 2HG2 ILE 24 3HG2 ILE 24 1.242 6.455 -2.764 503 3HG2 ILE 24 2HG2 ILE 24 2.113 6.420 -1.219 504 1HD1 ILE 24 1HD1 ILE 24 -0.687 9.876 -1.538 505 2HD1 ILE 24 3HD1 ILE 24 -1.254 9.828 -3.219 506 3HD1 ILE 24 2HD1 ILE 24 -1.106 8.319 -2.294 507 H ALA 25 H ALA 25 4.295 8.679 -0.360 508 HA ALA 25 HA ALA 25 4.470 6.518 1.353 509 1HB ALA 25 2HB ALA 25 6.404 7.574 0.219 510 2HB ALA 25 1HB ALA 25 6.270 8.990 1.284 511 3HB ALA 25 3HB ALA 25 6.717 7.408 1.964 512 H THR 26 H THR 26 4.156 9.932 2.203 513 HA THR 26 HA THR 26 4.362 9.764 5.016 514 HB THR 26 HB THR 26 2.757 11.736 3.328 515 HG1 THR 26 HG1 THR 26 5.467 11.788 4.227 516 1HG2 THR 26 1HG2 THR 26 3.921 12.058 6.131 517 2HG2 THR 26 3HG2 THR 26 3.122 13.332 5.180 518 3HG2 THR 26 2HG2 THR 26 2.191 11.923 5.736 519 H MET 27 H MET 27 1.494 9.723 2.919 520 HA MET 27 HA MET 27 -0.523 9.591 4.879 521 1HB MET 27 2HB MET 27 -0.495 8.358 2.089 522 2HB MET 27 1HB MET 27 -1.935 8.602 3.083 523 1HG MET 27 2HG MET 27 -0.116 10.784 1.979 524 2HG MET 27 1HG MET 27 -1.732 10.371 1.392 525 1HE MET 27 2HE MET 27 -3.980 10.745 2.797 526 2HE MET 27 1HE MET 27 -3.304 9.819 4.161 527 3HE MET 27 3HE MET 27 -4.013 11.427 4.441 528 H ILE 28 H ILE 28 1.042 6.953 3.115 529 HA ILE 28 HA ILE 28 -0.082 4.711 4.356 530 HB ILE 28 HB ILE 28 2.712 5.228 3.272 531 1HG1 ILE 28 2HG1 ILE 28 0.373 3.785 1.979 532 2HG1 ILE 28 1HG1 ILE 28 0.807 5.470 1.669 533 1HG2 ILE 28 1HG2 ILE 28 1.487 2.550 4.023 534 2HG2 ILE 28 3HG2 ILE 28 3.003 2.767 3.110 535 3HG2 ILE 28 2HG2 ILE 28 2.889 3.327 4.785 536 1HD1 ILE 28 2HD1 ILE 28 3.027 4.738 0.807 537 2HD1 ILE 28 1HD1 ILE 28 2.570 3.042 1.090 538 3HD1 ILE 28 3HD1 ILE 28 1.688 4.014 -0.106 539 H LYS 29 H LYS 29 2.700 6.657 5.297 540 HA LYS 29 HA LYS 29 3.724 5.111 7.415 541 1HB LYS 29 2HB LYS 29 4.508 7.396 6.152 542 2HB LYS 29 1HB LYS 29 3.826 8.114 7.608 543 1HG LYS 29 2HG LYS 29 6.200 7.781 7.937 544 2HG LYS 29 1HG LYS 29 5.314 6.682 9.004 545 1HD LYS 29 2HD LYS 29 7.269 5.584 7.950 546 2HD LYS 29 1HD LYS 29 5.755 4.792 7.497 547 1HE LYS 29 2HE LYS 29 5.799 5.991 5.301 548 2HE LYS 29 1HE LYS 29 7.334 6.762 5.766 549 1HZ LYS 29 1HZ LYS 29 6.845 3.848 5.519 550 2HZ LYS 29 3HZ LYS 29 7.677 4.819 4.401 551 3HZ LYS 29 2HZ LYS 29 8.315 4.579 5.956 552 H LYS 30 H LYS 30 1.296 7.654 7.372 553 HA LYS 30 HA LYS 30 0.820 7.918 10.159 554 1HB LYS 30 2HB LYS 30 0.155 9.529 8.370 555 2HB LYS 30 1HB LYS 30 -1.059 8.390 7.803 556 1HG LYS 30 2HG LYS 30 -1.054 9.584 10.601 557 2HG LYS 30 1HG LYS 30 -1.888 10.322 9.235 558 1HD LYS 30 2HD LYS 30 -2.518 7.624 10.516 559 2HD LYS 30 1HD LYS 30 -3.476 9.099 10.595 560 1HE LYS 30 2HE LYS 30 -2.961 7.478 8.060 561 2HE LYS 30 1HE LYS 30 -4.466 7.508 9.001 562 1HZ LYS 30 1HZ LYS 30 -3.209 9.836 7.676 563 2HZ LYS 30 3HZ LYS 30 -4.566 8.982 7.112 564 3HZ LYS 30 2HZ LYS 30 -4.654 9.857 8.568 565 H LYS 31 H LYS 31 -0.869 6.037 7.659 566 HA LYS 31 HA LYS 31 -2.909 4.896 9.209 567 1HB LYS 31 2HB LYS 31 -1.446 3.860 6.746 568 2HB LYS 31 1HB LYS 31 -2.876 3.072 7.420 569 1HG LYS 31 2HG LYS 31 -2.795 5.976 6.493 570 2HG LYS 31 1HG LYS 31 -3.322 4.630 5.484 571 1HD LYS 31 2HD LYS 31 -4.631 5.483 8.104 572 2HD LYS 31 1HD LYS 31 -5.230 5.869 6.483 573 1HE LYS 31 2HE LYS 31 -5.541 3.436 6.023 574 2HE LYS 31 1HE LYS 31 -4.969 3.061 7.666 575 1HZ LYS 31 1HZ LYS 31 -7.321 4.726 6.986 576 2HZ LYS 31 3HZ LYS 31 -7.359 3.127 7.556 577 3HZ LYS 31 2HZ LYS 31 -6.771 4.368 8.552 578 H CYS 32 H CYS 32 0.029 3.167 8.142 579 HA CYS 32 HA CYS 32 -0.133 1.080 10.088 580 1HB CYS 32 2HB CYS 32 1.173 0.894 7.991 581 2HB CYS 32 1HB CYS 32 2.263 2.179 8.538 582 H ASP 33 H ASP 33 1.564 0.724 11.765 583 HA ASP 33 HA ASP 33 2.465 3.185 13.153 584 1HB ASP 33 2HB ASP 33 0.741 1.009 14.429 585 2HB ASP 33 1HB ASP 33 1.490 2.365 15.291 586 H LYS 34 H LYS 34 4.358 2.227 12.113 587 HA LYS 34 HA LYS 34 5.592 -0.177 13.032 588 1HB LYS 34 2HB LYS 34 6.848 2.337 11.846 589 2HB LYS 34 1HB LYS 34 7.626 0.753 11.956 590 1HG LYS 34 2HG LYS 34 5.145 1.430 10.311 591 2HG LYS 34 1HG LYS 34 6.779 1.180 9.687 592 1HD LYS 34 2HD LYS 34 5.074 -0.938 11.073 593 2HD LYS 34 1HD LYS 34 5.316 -0.797 9.330 594 1HE LYS 34 2HE LYS 34 7.517 -1.371 11.368 595 2HE LYS 34 1HE LYS 34 6.749 -2.568 10.302 596 1HZ LYS 34 2HZ LYS 34 7.519 -1.318 8.406 597 2HZ LYS 34 1HZ LYS 34 8.255 -0.174 9.424 598 3HZ LYS 34 3HZ LYS 34 8.823 -1.775 9.396 No H/Q in entry = 598 Start of MODEL 10 Raw file had 604 H/Q atoms Start of MODEL 10 1 1H GLY 1 2H GLY 1 2.148 -19.111 1.564 2 2H GLY 1 1H GLY 1 0.584 -18.518 1.277 3 3H GLY 1 3H GLY 1 1.378 -19.428 0.084 4 1HA GLY 1 2HA GLY 1 3.033 -17.725 -0.181 5 2HA GLY 1 1HA GLY 1 1.397 -17.105 -0.478 6 H VAL 2 H VAL 2 2.980 -15.195 -0.072 7 HA VAL 2 HA VAL 2 3.711 -14.438 2.562 8 HB VAL 2 HB VAL 2 4.678 -13.456 0.547 9 1HG1 VAL 2 2HG1 VAL 2 2.738 -13.265 -0.927 10 2HG1 VAL 2 1HG1 VAL 2 2.045 -11.993 0.109 11 3HG1 VAL 2 3HG1 VAL 2 3.562 -11.701 -0.761 12 1HG2 VAL 2 1HG2 VAL 2 4.936 -12.248 2.632 13 2HG2 VAL 2 3HG2 VAL 2 4.764 -11.098 1.288 14 3HG2 VAL 2 2HG2 VAL 2 3.393 -11.400 2.377 15 H ILE 3 H ILE 3 0.882 -13.620 0.618 16 HA ILE 3 HA ILE 3 -0.733 -13.143 3.039 17 HB ILE 3 HB ILE 3 -0.218 -11.159 0.808 18 1HG1 ILE 3 2HG1 ILE 3 0.012 -10.888 3.819 19 2HG1 ILE 3 1HG1 ILE 3 1.342 -11.025 2.663 20 1HG2 ILE 3 2HG2 ILE 3 -2.651 -11.227 1.066 21 2HG2 ILE 3 1HG2 ILE 3 -2.481 -11.009 2.824 22 3HG2 ILE 3 3HG2 ILE 3 -2.016 -9.704 1.709 23 1HD1 ILE 3 2HD1 ILE 3 0.723 -8.853 1.656 24 2HD1 ILE 3 1HD1 ILE 3 -0.613 -8.690 2.820 25 3HD1 ILE 3 3HD1 ILE 3 1.068 -8.698 3.392 26 HA PRO 4 HA PRO 4 -3.450 -15.483 0.372 27 1HB PRO 4 2HB PRO 4 -5.655 -15.602 1.942 28 2HB PRO 4 1HB PRO 4 -4.116 -16.357 2.474 29 1HG PRO 4 1HG PRO 4 -5.199 -13.583 3.156 30 2HG PRO 4 2HG PRO 4 -4.665 -14.874 4.290 31 1HD PRO 4 1HD PRO 4 -2.963 -12.882 3.523 32 2HD PRO 4 2HD PRO 4 -2.376 -14.563 3.756 33 H LYS 5 H LYS 5 -5.679 -15.427 -0.484 34 HA LYS 5 HA LYS 5 -6.231 -13.132 -2.016 35 1HB LYS 5 2HB LYS 5 -6.946 -15.478 -2.551 36 2HB LYS 5 1HB LYS 5 -8.146 -15.380 -1.250 37 1HG LYS 5 2HG LYS 5 -9.181 -13.403 -2.451 38 2HG LYS 5 1HG LYS 5 -8.029 -13.661 -3.763 39 1HD LYS 5 2HD LYS 5 -10.177 -14.640 -4.361 40 2HD LYS 5 1HD LYS 5 -8.983 -15.931 -4.145 41 1HE LYS 5 2HE LYS 5 -9.911 -16.422 -1.894 42 2HE LYS 5 1HE LYS 5 -11.085 -15.098 -2.086 43 1HZ LYS 5 2HZ LYS 5 -11.972 -16.222 -4.012 44 2HZ LYS 5 1HZ LYS 5 -10.853 -17.486 -3.826 45 3HZ LYS 5 3HZ LYS 5 -12.044 -17.223 -2.642 46 H LYS 6 H LYS 6 -7.787 -14.358 0.918 47 HA LYS 6 HA LYS 6 -9.952 -12.633 1.206 48 1HB LYS 6 2HB LYS 6 -9.250 -14.670 2.609 49 2HB LYS 6 1HB LYS 6 -8.199 -13.582 3.507 50 1HG LYS 6 2HG LYS 6 -11.226 -13.338 3.271 51 2HG LYS 6 1HG LYS 6 -10.366 -14.028 4.646 52 1HD LYS 6 2HD LYS 6 -10.326 -11.113 3.755 53 2HD LYS 6 1HD LYS 6 -11.131 -11.783 5.167 54 1HE LYS 6 2HE LYS 6 -8.107 -11.752 4.765 55 2HE LYS 6 1HE LYS 6 -9.029 -10.625 5.783 56 1HZ LYS 6 2HZ LYS 6 -9.795 -12.491 7.082 57 2HZ LYS 6 1HZ LYS 6 -8.918 -13.567 6.102 58 3HZ LYS 6 3HZ LYS 6 -8.096 -12.429 7.059 59 H ILE 7 H ILE 7 -6.688 -12.212 2.574 60 HA ILE 7 HA ILE 7 -7.058 -9.655 3.695 61 HB ILE 7 HB ILE 7 -4.572 -11.022 2.650 62 1HG1 ILE 7 2HG1 ILE 7 -5.678 -12.168 4.528 63 2HG1 ILE 7 1HG1 ILE 7 -4.072 -11.566 4.953 64 1HG2 ILE 7 1HG2 ILE 7 -4.710 -8.470 4.305 65 2HG2 ILE 7 3HG2 ILE 7 -3.232 -9.408 4.001 66 3HG2 ILE 7 2HG2 ILE 7 -4.085 -8.633 2.649 67 1HD1 ILE 7 1HD1 ILE 7 -6.723 -10.242 5.708 68 2HD1 ILE 7 3HD1 ILE 7 -5.690 -11.205 6.788 69 3HD1 ILE 7 2HD1 ILE 7 -5.106 -9.650 6.154 70 H TRP 8 H TRP 8 -5.819 -10.536 0.473 71 HA TRP 8 HA TRP 8 -5.222 -7.988 -0.510 72 1HB TRP 8 2HB TRP 8 -6.291 -10.440 -1.976 73 2HB TRP 8 1HB TRP 8 -5.685 -8.992 -2.794 74 HD1 TRP 8 1HD TRP 8 -4.374 -12.205 -2.576 75 HE1 TRP 8 1HE TRP 8 -1.882 -12.363 -2.254 76 HE3 TRP 8 3HE TRP 8 -3.502 -7.443 -0.826 77 HZ2 TRP 8 2HZ TRP 8 0.202 -10.683 -1.378 78 HZ3 TRP 8 3HZ TRP 8 -1.208 -6.788 -0.287 79 HH2 TRP 8 2HH TRP 8 0.651 -8.396 -0.554 80 H GLU 9 H GLU 9 -8.332 -9.641 -0.515 81 HA GLU 9 HA GLU 9 -9.844 -7.706 -1.953 82 1HB GLU 9 2HB GLU 9 -10.703 -9.679 0.212 83 2HB GLU 9 1HB GLU 9 -11.807 -8.781 -0.838 84 1HG GLU 9 2HG GLU 9 -11.026 -9.935 -2.807 85 2HG GLU 9 1HG GLU 9 -9.675 -10.671 -1.933 86 H THR 10 H THR 10 -9.276 -8.173 1.505 87 HA THR 10 HA THR 10 -11.008 -6.141 2.480 88 HB THR 10 HB THR 10 -8.536 -7.364 3.785 89 HG1 THR 10 HG1 THR 10 -10.147 -8.887 3.102 90 1HG2 THR 10 1HG2 THR 10 -10.980 -6.030 5.050 91 2HG2 THR 10 3HG2 THR 10 -9.671 -6.850 5.933 92 3HG2 THR 10 2HG2 THR 10 -9.329 -5.366 5.021 93 H VAL 11 H VAL 11 -7.563 -6.115 1.703 94 HA VAL 11 HA VAL 11 -7.052 -3.470 2.731 95 HB VAL 11 HB VAL 11 -4.854 -3.659 1.747 96 1HG1 VAL 11 1HG1 VAL 11 -5.699 -6.204 3.176 97 2HG1 VAL 11 3HG1 VAL 11 -4.023 -5.654 2.957 98 3HG1 VAL 11 2HG1 VAL 11 -5.159 -4.683 3.916 99 1HG2 VAL 11 2HG2 VAL 11 -5.776 -6.242 0.460 100 2HG2 VAL 11 1HG2 VAL 11 -5.323 -4.744 -0.380 101 3HG2 VAL 11 3HG2 VAL 11 -4.097 -5.664 0.519 102 H CYS 12 H CYS 12 -8.198 -4.657 -0.301 103 HA CYS 12 HA CYS 12 -7.383 -3.125 -2.318 104 1HB CYS 12 2HB CYS 12 -10.161 -3.957 -1.550 105 2HB CYS 12 1HB CYS 12 -9.963 -2.878 -2.924 106 HA PRO 13 HA PRO 13 -9.994 0.849 -1.508 107 1HB PRO 13 2HB PRO 13 -11.113 1.249 0.972 108 2HB PRO 13 1HB PRO 13 -11.953 0.370 -0.346 109 1HG PRO 13 1HG PRO 13 -10.295 -0.783 1.946 110 2HG PRO 13 2HG PRO 13 -11.954 -1.234 1.426 111 1HD PRO 13 1HD PRO 13 -9.843 -2.676 0.575 112 2HD PRO 13 2HD PRO 13 -11.174 -2.283 -0.565 113 H THR 14 H THR 14 -8.395 -0.339 1.415 114 HA THR 14 HA THR 14 -7.399 2.086 2.459 115 HB THR 14 HB THR 14 -6.192 -0.714 2.648 116 HG1 THR 14 HG1 THR 14 -7.512 -0.822 4.533 117 1HG2 THR 14 1HG2 THR 14 -5.929 1.666 4.541 118 2HG2 THR 14 3HG2 THR 14 -5.287 0.032 4.821 119 3HG2 THR 14 2HG2 THR 14 -4.645 1.019 3.493 120 H VAL 15 H VAL 15 -5.811 -0.295 0.363 121 HA VAL 15 HA VAL 15 -3.435 1.295 -0.072 122 HB VAL 15 HB VAL 15 -2.740 -0.458 -1.576 123 1HG1 VAL 15 2HG1 VAL 15 -2.412 -0.862 0.803 124 2HG1 VAL 15 1HG1 VAL 15 -4.023 -1.601 0.933 125 3HG1 VAL 15 3HG1 VAL 15 -2.759 -2.394 -0.034 126 1HG2 VAL 15 2HG2 VAL 15 -5.517 -1.666 -1.303 127 2HG2 VAL 15 1HG2 VAL 15 -4.808 -0.961 -2.773 128 3HG2 VAL 15 3HG2 VAL 15 -4.123 -2.446 -2.078 129 H GLU 16 H GLU 16 -6.514 1.136 -1.559 130 HA GLU 16 HA GLU 16 -6.185 1.559 -4.237 131 1HB GLU 16 2HB GLU 16 -8.366 1.362 -3.097 132 2HB GLU 16 1HB GLU 16 -8.178 2.990 -2.436 133 1HG GLU 16 2HG GLU 16 -8.200 3.928 -4.737 134 2HG GLU 16 1HG GLU 16 -8.402 2.293 -5.392 135 HA PRO 17 HA PRO 17 -5.447 6.324 -3.769 136 1HB PRO 17 2HB PRO 17 -4.517 7.237 -1.338 137 2HB PRO 17 1HB PRO 17 -6.256 7.189 -1.769 138 1HG PRO 17 1HG PRO 17 -4.629 5.126 -0.212 139 2HG PRO 17 2HG PRO 17 -6.197 5.885 0.227 140 1HD PRO 17 1HD PRO 17 -6.170 3.464 -0.930 141 2HD PRO 17 2HD PRO 17 -7.389 4.677 -1.442 142 H TRP 18 H TRP 18 -3.404 4.410 -1.536 143 HA TRP 18 HA TRP 18 -1.031 5.899 -2.105 144 1HB TRP 18 2HB TRP 18 -1.219 3.144 -0.817 145 2HB TRP 18 1HB TRP 18 0.159 4.259 -0.744 146 HD1 TRP 18 1HD TRP 18 -1.424 7.046 -0.001 147 HE1 TRP 18 1HE TRP 18 -2.410 7.346 2.292 148 HE3 TRP 18 3HE TRP 18 -1.792 2.115 1.300 149 HZ2 TRP 18 2HZ TRP 18 -3.220 5.680 4.437 150 HZ3 TRP 18 3HZ TRP 18 -2.648 1.527 3.544 151 HH2 TRP 18 2HH TRP 18 -3.374 3.305 5.104 152 H ALA 19 H ALA 19 -1.684 2.469 -2.777 153 HA ALA 19 HA ALA 19 0.576 1.836 -4.233 154 1HB ALA 19 2HB ALA 19 -1.048 0.162 -3.441 155 2HB ALA 19 1HB ALA 19 -2.250 0.744 -4.618 156 3HB ALA 19 3HB ALA 19 -0.755 -0.043 -5.184 157 H LYS 20 H LYS 20 -2.502 2.956 -5.576 158 HA LYS 20 HA LYS 20 -1.794 2.983 -8.309 159 1HB LYS 20 2HB LYS 20 -3.795 4.576 -6.673 160 2HB LYS 20 1HB LYS 20 -3.622 4.810 -8.415 161 1HG LYS 20 2HG LYS 20 -5.478 3.257 -7.785 162 2HG LYS 20 1HG LYS 20 -4.298 2.553 -8.892 163 1HD LYS 20 2HD LYS 20 -3.295 1.247 -7.102 164 2HD LYS 20 1HD LYS 20 -4.300 2.035 -5.880 165 1HE LYS 20 2HE LYS 20 -5.312 0.246 -8.144 166 2HE LYS 20 1HE LYS 20 -5.133 -0.235 -6.440 167 1HZ LYS 20 2HZ LYS 20 -6.701 1.483 -5.834 168 2HZ LYS 20 1HZ LYS 20 -6.874 1.933 -7.461 169 3HZ LYS 20 3HZ LYS 20 -7.389 0.398 -6.947 170 H LYS 21 H LYS 21 -1.706 5.615 -5.922 171 HA LYS 21 HA LYS 21 -0.073 7.336 -7.648 172 1HB LYS 21 2HB LYS 21 -1.005 7.655 -4.766 173 2HB LYS 21 1HB LYS 21 -0.171 8.894 -5.717 174 1HG LYS 21 2HG LYS 21 -2.053 8.980 -7.304 175 2HG LYS 21 1HG LYS 21 -2.882 7.686 -6.423 176 1HD LYS 21 2HD LYS 21 -3.847 9.850 -5.822 177 2HD LYS 21 1HD LYS 21 -3.037 9.137 -4.420 178 1HE LYS 21 2HE LYS 21 -1.068 10.623 -4.807 179 2HE LYS 21 1HE LYS 21 -1.898 11.342 -6.207 180 1HZ LYS 21 2HZ LYS 21 -3.668 12.037 -4.744 181 2HZ LYS 21 1HZ LYS 21 -2.875 11.348 -3.410 182 3HZ LYS 21 3HZ LYS 21 -2.177 12.664 -4.225 183 H CYS 22 H CYS 22 1.300 5.076 -7.401 184 HA CYS 22 HA CYS 22 3.693 5.892 -5.912 185 1HB CYS 22 2HB CYS 22 2.272 4.432 -4.358 186 2HB CYS 22 1HB CYS 22 2.525 3.101 -5.502 187 H SER 23 H SER 23 5.488 4.289 -6.333 188 HA SER 23 HA SER 23 5.346 3.043 -9.022 189 1HB SER 23 2HB SER 23 7.404 5.139 -8.155 190 2HB SER 23 1HB SER 23 7.436 4.230 -9.683 191 HG SER 23 HG SER 23 5.322 5.961 -8.835 192 H GLY 24 H GLY 24 7.634 2.157 -9.521 193 1HA GLY 24 2HA GLY 24 9.403 0.724 -8.970 194 2HA GLY 24 1HA GLY 24 9.011 0.919 -7.255 195 H ASP 25 H ASP 25 9.636 -1.449 -7.775 196 HA ASP 25 HA ASP 25 7.912 -3.262 -9.070 197 1HB ASP 25 2HB ASP 25 9.887 -3.714 -6.788 198 2HB ASP 25 1HB ASP 25 9.098 -5.014 -7.696 199 H ILE 26 H ILE 26 8.110 -2.365 -5.651 200 HA ILE 26 HA ILE 26 6.234 -4.228 -4.636 201 HB ILE 26 HB ILE 26 6.859 -1.470 -3.531 202 1HG1 ILE 26 2HG1 ILE 26 8.969 -2.627 -3.900 203 2HG1 ILE 26 1HG1 ILE 26 8.619 -2.499 -2.177 204 1HG2 ILE 26 1HG2 ILE 26 5.841 -3.997 -2.162 205 2HG2 ILE 26 3HG2 ILE 26 6.298 -2.495 -1.334 206 3HG2 ILE 26 2HG2 ILE 26 4.921 -2.507 -2.456 207 1HD1 ILE 26 1HD1 ILE 26 8.225 -5.003 -3.882 208 2HD1 ILE 26 3HD1 ILE 26 9.548 -4.719 -2.730 209 3HD1 ILE 26 2HD1 ILE 26 7.876 -4.876 -2.141 210 H ALA 27 H ALA 27 5.808 -0.833 -5.608 211 HA ALA 27 HA ALA 27 3.080 -0.494 -5.058 212 1HB ALA 27 2HB ALA 27 4.561 1.358 -5.744 213 2HB ALA 27 1HB ALA 27 4.700 0.662 -7.374 214 3HB ALA 27 3HB ALA 27 3.134 1.279 -6.801 215 H THR 28 H THR 28 4.629 -1.685 -8.003 216 HA THR 28 HA THR 28 2.341 -2.128 -9.596 217 HB THR 28 HB THR 28 5.006 -3.616 -9.589 218 HG1 THR 28 HG1 THR 28 5.512 -2.038 -11.202 219 1HG2 THR 28 1HG2 THR 28 2.951 -3.323 -11.829 220 2HG2 THR 28 3HG2 THR 28 4.555 -4.075 -11.977 221 3HG2 THR 28 2HG2 THR 28 3.315 -4.824 -10.947 222 H TYR 29 H TYR 29 4.019 -4.260 -7.322 223 HA TYR 29 HA TYR 29 2.568 -6.644 -7.831 224 1HB TYR 29 2HB TYR 29 4.695 -6.703 -6.676 225 2HB TYR 29 1HB TYR 29 4.074 -5.701 -5.362 226 HD1 TYR 29 1HD TYR 29 2.198 -6.654 -3.876 227 HD2 TYR 29 2HD TYR 29 4.519 -9.057 -6.578 228 HE1 TYR 29 1HE TYR 29 1.468 -8.687 -2.695 229 HE2 TYR 29 2HE TYR 29 3.789 -11.094 -5.382 230 HH TYR 29 HH TYR 29 1.556 -10.923 -2.599 231 H ILE 30 H ILE 30 2.192 -4.315 -5.173 232 HA ILE 30 HA ILE 30 -0.047 -5.377 -3.893 233 HB ILE 30 HB ILE 30 0.869 -2.497 -4.246 234 1HG1 ILE 30 2HG1 ILE 30 1.234 -4.340 -1.855 235 2HG1 ILE 30 1HG1 ILE 30 2.430 -4.196 -3.147 236 1HG2 ILE 30 1HG2 ILE 30 -1.153 -3.574 -2.232 237 2HG2 ILE 30 3HG2 ILE 30 -0.461 -1.936 -2.225 238 3HG2 ILE 30 2HG2 ILE 30 -1.495 -2.452 -3.571 239 1HD1 ILE 30 1HD1 ILE 30 1.471 -1.906 -1.370 240 2HD1 ILE 30 3HD1 ILE 30 3.024 -2.758 -1.226 241 3HD1 ILE 30 2HD1 ILE 30 2.679 -1.785 -2.671 242 H LYS 31 H LYS 31 0.077 -2.993 -6.491 243 HA LYS 31 HA LYS 31 -2.638 -2.470 -6.931 244 1HB LYS 31 2HB LYS 31 -0.770 -1.254 -7.989 245 2HB LYS 31 1HB LYS 31 -0.344 -2.691 -8.926 246 1HG LYS 31 2HG LYS 31 -2.551 -2.559 -10.092 247 2HG LYS 31 1HG LYS 31 -2.933 -1.096 -9.168 248 1HD LYS 31 2HD LYS 31 -2.152 -0.489 -11.403 249 2HD LYS 31 1HD LYS 31 -0.978 0.052 -10.191 250 1HE LYS 31 2HE LYS 31 0.464 -1.914 -10.706 251 2HE LYS 31 1HE LYS 31 -0.720 -2.461 -11.917 252 1HZ LYS 31 1HZ LYS 31 0.731 0.121 -11.945 253 2HZ LYS 31 3HZ LYS 31 1.078 -1.228 -12.916 254 3HZ LYS 31 2HZ LYS 31 -0.393 -0.404 -13.104 255 H ARG 32 H ARG 32 -0.605 -5.057 -8.234 256 HA ARG 32 HA ARG 32 -2.512 -6.291 -9.935 257 1HB ARG 32 2HB ARG 32 -0.077 -6.696 -10.085 258 2HB ARG 32 1HB ARG 32 -0.108 -7.524 -8.522 259 1HG ARG 32 2HG ARG 32 -1.638 -9.238 -9.453 260 2HG ARG 32 1HG ARG 32 -1.557 -8.440 -11.038 261 1HD ARG 32 2HD ARG 32 0.897 -8.860 -11.112 262 2HD ARG 32 1HD ARG 32 0.805 -9.656 -9.521 263 HE ARG 32 HE ARG 32 -1.055 -10.879 -11.297 264 1HH1 ARG 32 2HH2 ARG 32 2.401 -10.598 -10.736 265 2HH1 ARG 32 1HH2 ARG 32 2.756 -12.141 -11.442 266 1HH2 ARG 32 2HH1 ARG 32 -0.568 -12.893 -12.218 267 2HH2 ARG 32 1HH1 ARG 32 1.074 -13.438 -12.281 268 H GLU 33 H GLU 33 -1.741 -6.829 -6.506 269 HA GLU 33 HA GLU 33 -3.027 -9.308 -6.150 270 1HB GLU 33 2HB GLU 33 -2.872 -7.112 -4.049 271 2HB GLU 33 1HB GLU 33 -3.034 -8.851 -3.787 272 1HG GLU 33 2HG GLU 33 -0.600 -7.338 -4.786 273 2HG GLU 33 1HG GLU 33 -0.760 -8.266 -3.299 274 H CYS 34 H CYS 34 -4.293 -6.099 -5.272 275 HA CYS 34 HA CYS 34 -6.988 -6.927 -4.832 276 1HB CYS 34 2HB CYS 34 -6.110 -4.825 -3.905 277 2HB CYS 34 1HB CYS 34 -5.836 -4.186 -5.537 278 H GLY 35 H GLY 35 -5.432 -5.299 -7.567 279 1HA GLY 35 2HA GLY 35 -7.740 -4.832 -9.127 280 2HA GLY 35 1HA GLY 35 -6.078 -4.816 -9.731 281 H LYS 36 H LYS 36 -5.127 -7.111 -9.951 282 HA LYS 36 HA LYS 36 -6.515 -8.454 -12.009 283 1HB LYS 36 2HB LYS 36 -4.035 -8.533 -11.666 284 2HB LYS 36 1HB LYS 36 -4.289 -9.570 -10.257 285 1HG LYS 36 2HG LYS 36 -5.455 -11.228 -11.795 286 2HG LYS 36 1HG LYS 36 -5.000 -10.203 -13.156 287 1HD LYS 36 2HD LYS 36 -3.371 -11.877 -13.174 288 2HD LYS 36 1HD LYS 36 -2.557 -10.542 -12.359 289 1HE LYS 36 2HE LYS 36 -3.864 -12.920 -10.955 290 2HE LYS 36 1HE LYS 36 -2.128 -12.754 -11.270 291 1HZ LYS 36 2HZ LYS 36 -2.110 -10.769 -9.924 292 2HZ LYS 36 1HZ LYS 36 -3.776 -10.934 -9.616 293 3HZ LYS 36 3HZ LYS 36 -2.687 -12.101 -9.041 294 H LEU 37 H LEU 37 -5.796 -9.669 -8.728 295 HA LEU 37 HA LEU 37 -7.945 -11.663 -8.925 296 1HB LEU 37 2HB LEU 37 -5.586 -12.009 -7.894 297 2HB LEU 37 1HB LEU 37 -6.221 -11.174 -6.474 298 HG LEU 37 HG LEU 37 -7.199 -13.763 -7.713 299 1HD1 LEU 37 1HD1 LEU 37 -5.960 -13.175 -5.001 300 2HD1 LEU 37 3HD1 LEU 37 -6.591 -14.755 -5.524 301 3HD1 LEU 37 2HD1 LEU 37 -5.202 -14.031 -6.365 302 1HD2 LEU 37 2HD2 LEU 37 -8.485 -12.314 -5.371 303 2HD2 LEU 37 1HD2 LEU 37 -9.206 -12.590 -6.975 304 3HD2 LEU 37 3HD2 LEU 37 -8.860 -13.965 -5.914 305 1H TRP 1 1H TRP 1 -11.165 1.004 10.115 306 2H TRP 1 3H TRP 1 -12.464 1.187 9.037 307 3H TRP 1 2H TRP 1 -12.634 0.208 10.415 308 HA TRP 1 HA TRP 1 -12.359 -1.134 8.461 309 1HB TRP 1 2HB TRP 1 -11.125 0.617 7.179 310 2HB TRP 1 1HB TRP 1 -9.710 0.376 8.220 311 HD1 TRP 1 1HD TRP 1 -11.997 -2.160 6.120 312 HE1 TRP 1 1HE TRP 1 -10.491 -3.758 4.880 313 HE3 TRP 1 3HE TRP 1 -7.495 -0.268 7.634 314 HZ2 TRP 1 2HZ TRP 1 -7.698 -4.188 4.605 315 HZ3 TRP 1 3HZ TRP 1 -5.417 -1.285 6.762 316 HH2 TRP 1 2HH TRP 1 -5.514 -3.261 5.301 317 H SER 2 H SER 2 -10.793 -2.977 8.332 318 HA SER 2 HA SER 2 -10.511 -4.155 10.884 319 1HB SER 2 2HB SER 2 -10.888 -5.442 8.808 320 2HB SER 2 1HB SER 2 -9.269 -4.997 8.226 321 HG SER 2 HG SER 2 -9.353 -7.080 9.303 322 H THR 3 H THR 3 -9.126 -3.667 12.354 323 HA THR 3 HA THR 3 -6.674 -2.267 12.047 324 HB THR 3 HB THR 3 -7.694 -3.981 14.356 325 HG1 THR 3 HG1 THR 3 -8.368 -1.903 15.139 326 1HG2 THR 3 1HG2 THR 3 -5.552 -1.802 14.378 327 2HG2 THR 3 3HG2 THR 3 -6.214 -2.630 15.806 328 3HG2 THR 3 2HG2 THR 3 -5.264 -3.541 14.614 329 H ILE 4 H ILE 4 -7.327 -5.689 12.753 330 HA ILE 4 HA ILE 4 -4.678 -6.608 12.986 331 HB ILE 4 HB ILE 4 -7.133 -8.074 11.947 332 1HG1 ILE 4 2HG1 ILE 4 -7.599 -7.163 14.135 333 2HG1 ILE 4 1HG1 ILE 4 -7.414 -8.916 14.245 334 1HG2 ILE 4 1HG2 ILE 4 -4.542 -9.235 13.044 335 2HG2 ILE 4 3HG2 ILE 4 -6.016 -10.163 12.683 336 3HG2 ILE 4 2HG2 ILE 4 -5.136 -9.349 11.372 337 1HD1 ILE 4 2HD1 ILE 4 -5.112 -8.624 15.146 338 2HD1 ILE 4 1HD1 ILE 4 -5.299 -6.857 15.039 339 3HD1 ILE 4 3HD1 ILE 4 -6.320 -7.796 16.151 340 H VAL 5 H VAL 5 -6.810 -6.750 10.145 341 HA VAL 5 HA VAL 5 -4.962 -7.750 8.275 342 HB VAL 5 HB VAL 5 -7.370 -5.940 7.877 343 1HG1 VAL 5 1HG1 VAL 5 -5.843 -7.545 5.783 344 2HG1 VAL 5 3HG1 VAL 5 -7.389 -6.711 5.516 345 3HG1 VAL 5 2HG1 VAL 5 -5.929 -5.772 5.887 346 1HG2 VAL 5 1HG2 VAL 5 -7.900 -8.121 8.914 347 2HG2 VAL 5 3HG2 VAL 5 -8.526 -8.049 7.253 348 3HG2 VAL 5 2HG2 VAL 5 -7.044 -8.963 7.610 349 H LYS 6 H LYS 6 -5.625 -4.413 9.250 350 HA LYS 6 HA LYS 6 -4.100 -3.046 7.316 351 1HB LYS 6 2HB LYS 6 -5.655 -1.957 8.964 352 2HB LYS 6 1HB LYS 6 -4.462 -2.246 10.236 353 1HG LYS 6 2HG LYS 6 -2.853 -0.791 9.193 354 2HG LYS 6 1HG LYS 6 -3.820 -0.650 7.720 355 1HD LYS 6 2HD LYS 6 -5.633 0.446 9.160 356 2HD LYS 6 1HD LYS 6 -4.458 0.468 10.485 357 1HE LYS 6 2HE LYS 6 -4.463 2.650 9.385 358 2HE LYS 6 1HE LYS 6 -2.917 1.840 9.044 359 1HZ LYS 6 2HZ LYS 6 -3.786 1.135 6.930 360 2HZ LYS 6 1HZ LYS 6 -5.265 1.909 7.244 361 3HZ LYS 6 3HZ LYS 6 -3.846 2.826 7.073 362 H LEU 7 H LEU 7 -3.120 -4.054 10.583 363 HA LEU 7 HA LEU 7 -0.432 -3.288 10.529 364 1HB LEU 7 2HB LEU 7 -1.731 -5.672 11.915 365 2HB LEU 7 1HB LEU 7 -0.107 -5.069 12.271 366 HG LEU 7 HG LEU 7 -2.669 -3.454 12.577 367 1HD1 LEU 7 1HD1 LEU 7 -0.980 -4.820 14.710 368 2HD1 LEU 7 3HD1 LEU 7 -2.350 -3.727 15.018 369 3HD1 LEU 7 2HD1 LEU 7 -2.622 -5.283 14.205 370 1HD2 LEU 7 2HD2 LEU 7 0.176 -2.798 13.445 371 2HD2 LEU 7 1HD2 LEU 7 -0.744 -2.002 12.146 372 3HD2 LEU 7 3HD2 LEU 7 -1.273 -1.842 13.834 373 H THR 8 H THR 8 -1.904 -6.305 9.433 374 HA THR 8 HA THR 8 0.412 -7.793 8.833 375 HB THR 8 HB THR 8 -2.324 -7.837 7.484 376 HG1 THR 8 HG1 THR 8 -2.295 -8.231 9.767 377 1HG2 THR 8 1HG2 THR 8 -0.164 -9.995 7.516 378 2HG2 THR 8 3HG2 THR 8 -1.810 -10.172 6.862 379 3HG2 THR 8 2HG2 THR 8 -0.668 -9.049 6.094 380 H ILE 9 H ILE 9 -1.520 -5.678 6.717 381 HA ILE 9 HA ILE 9 0.184 -6.106 4.435 382 HB ILE 9 HB ILE 9 -2.194 -5.678 4.171 383 1HG1 ILE 9 2HG1 ILE 9 -2.116 -4.034 2.327 384 2HG1 ILE 9 1HG1 ILE 9 -0.500 -3.538 2.843 385 1HG2 ILE 9 1HG2 ILE 9 -1.655 -2.851 5.148 386 2HG2 ILE 9 3HG2 ILE 9 -3.156 -3.404 4.374 387 3HG2 ILE 9 2HG2 ILE 9 -2.665 -4.090 5.933 388 1HD1 ILE 9 1HD1 ILE 9 -1.276 -6.328 1.877 389 2HD1 ILE 9 3HD1 ILE 9 -0.387 -5.106 0.938 390 3HD1 ILE 9 2HD1 ILE 9 0.356 -5.830 2.380 391 H CYS 10 H CYS 10 0.171 -3.764 7.005 392 HA CYS 10 HA CYS 10 1.168 -1.468 5.892 393 1HB CYS 10 2HB CYS 10 1.881 -2.627 8.598 394 2HB CYS 10 1HB CYS 10 2.323 -0.996 8.073 395 HA PRO 11 HA PRO 11 5.840 -2.812 6.465 396 1HB PRO 11 2HB PRO 11 6.291 -5.533 6.030 397 2HB PRO 11 1HB PRO 11 6.170 -4.763 7.646 398 1HG PRO 11 1HG PRO 11 3.987 -6.149 6.030 399 2HG PRO 11 2HG PRO 11 4.434 -6.388 7.755 400 1HD PRO 11 1HD PRO 11 2.370 -4.809 7.170 401 2HD PRO 11 2HD PRO 11 3.560 -4.240 8.387 402 H THR 12 H THR 12 3.851 -4.852 4.340 403 HA THR 12 HA THR 12 5.435 -4.801 2.003 404 HB THR 12 HB THR 12 2.383 -4.759 2.147 405 HG1 THR 12 HG1 THR 12 4.218 -6.945 2.276 406 1HG2 THR 12 1HG2 THR 12 4.253 -5.927 0.039 407 2HG2 THR 12 3HG2 THR 12 2.478 -6.053 0.048 408 3HG2 THR 12 2HG2 THR 12 3.256 -4.467 -0.154 409 H LEU 13 H LEU 13 2.907 -2.600 3.134 410 HA LEU 13 HA LEU 13 2.978 -0.758 0.966 411 1HB LEU 13 2HB LEU 13 2.161 -0.142 3.834 412 2HB LEU 13 1HB LEU 13 1.698 0.727 2.366 413 HG LEU 13 HG LEU 13 0.890 -2.089 3.114 414 1HD1 LEU 13 2HD1 LEU 13 -0.297 -0.418 4.428 415 2HD1 LEU 13 1HD1 LEU 13 -0.745 0.464 2.949 416 3HD1 LEU 13 3HD1 LEU 13 -1.404 -1.161 3.252 417 1HD2 LEU 13 2HD2 LEU 13 0.145 -0.511 0.623 418 2HD2 LEU 13 1HD2 LEU 13 1.155 -1.978 0.692 419 3HD2 LEU 13 3HD2 LEU 13 -0.567 -2.066 1.112 420 H LYS 14 H LYS 14 4.974 -1.036 3.840 421 HA LYS 14 HA LYS 14 6.150 1.580 3.772 422 1HB LYS 14 2HB LYS 14 7.291 -1.045 4.833 423 2HB LYS 14 1HB LYS 14 8.003 0.547 5.093 424 1HG LYS 14 2HG LYS 14 5.253 -0.319 6.072 425 2HG LYS 14 1HG LYS 14 6.718 -0.253 7.052 426 1HD LYS 14 2HD LYS 14 6.848 2.202 6.695 427 2HD LYS 14 1HD LYS 14 5.387 2.137 5.697 428 1HE LYS 14 2HE LYS 14 4.868 2.908 7.985 429 2HE LYS 14 1HE LYS 14 4.067 1.357 7.646 430 1HZ LYS 14 2HZ LYS 14 5.864 0.243 8.793 431 2HZ LYS 14 1HZ LYS 14 6.611 1.733 9.120 432 3HZ LYS 14 3HZ LYS 14 5.102 1.370 9.809 433 H SER 15 H SER 15 7.138 -1.554 2.468 434 HA SER 15 HA SER 15 9.494 -0.811 1.112 435 1HB SER 15 2HB SER 15 7.441 -2.930 0.308 436 2HB SER 15 1HB SER 15 9.132 -2.843 -0.236 437 HG SER 15 HG SER 15 8.267 -3.142 2.472 438 H MET 16 H MET 16 6.121 -0.716 0.110 439 HA MET 16 HA MET 16 6.435 0.247 -2.550 440 1HB MET 16 2HB MET 16 4.345 -0.729 -1.614 441 2HB MET 16 1HB MET 16 4.164 0.670 -0.557 442 1HG MET 16 2HG MET 16 3.849 2.146 -2.451 443 2HG MET 16 1HG MET 16 4.181 0.830 -3.593 444 1HE MET 16 2HE MET 16 2.009 0.917 -0.232 445 2HE MET 16 1HE MET 16 1.641 2.448 -1.066 446 3HE MET 16 3HE MET 16 0.388 1.195 -0.917 447 H ALA 17 H ALA 17 6.066 1.872 0.542 448 HA ALA 17 HA ALA 17 5.699 4.543 -0.303 449 1HB ALA 17 2HB ALA 17 5.190 3.785 1.981 450 2HB ALA 17 1HB ALA 17 6.913 3.478 2.287 451 3HB ALA 17 3HB ALA 17 6.345 5.137 2.021 452 H LYS 18 H LYS 18 8.582 2.629 0.035 453 HA LYS 18 HA LYS 18 10.659 4.396 0.336 454 1HB LYS 18 2HB LYS 18 10.534 2.059 -1.611 455 2HB LYS 18 1HB LYS 18 12.019 2.850 -1.077 456 1HG LYS 18 2HG LYS 18 10.056 1.331 0.692 457 2HG LYS 18 1HG LYS 18 11.632 0.748 0.150 458 1HD LYS 18 2HD LYS 18 11.137 3.123 2.002 459 2HD LYS 18 1HD LYS 18 11.699 1.519 2.491 460 1HE LYS 18 2HE LYS 18 13.778 1.831 1.157 461 2HE LYS 18 1HE LYS 18 13.223 3.453 0.678 462 1HZ LYS 18 1HZ LYS 18 13.696 2.531 3.451 463 2HZ LYS 18 3HZ LYS 18 14.716 3.545 2.548 464 3HZ LYS 18 2HZ LYS 18 13.166 4.077 2.992 465 H LYS 19 H LYS 19 8.823 3.852 -2.638 466 HA LYS 19 HA LYS 19 9.797 6.417 -3.694 467 1HB LYS 19 2HB LYS 19 11.425 4.666 -4.466 468 2HB LYS 19 1HB LYS 19 10.098 3.840 -5.296 469 1HG LYS 19 2HG LYS 19 9.736 5.853 -6.720 470 2HG LYS 19 1HG LYS 19 11.050 6.681 -5.875 471 1HD LYS 19 2HD LYS 19 11.345 4.134 -7.527 472 2HD LYS 19 1HD LYS 19 11.739 5.768 -8.088 473 1HE LYS 19 2HE LYS 19 13.481 5.951 -6.306 474 2HE LYS 19 1HE LYS 19 13.100 4.293 -5.779 475 1HZ LYS 19 2HZ LYS 19 13.676 3.507 -7.970 476 2HZ LYS 19 1HZ LYS 19 14.041 5.087 -8.472 477 3HZ LYS 19 3HZ LYS 19 14.977 4.343 -7.267 478 H CYS 20 H CYS 20 7.439 6.419 -2.857 479 HA CYS 20 HA CYS 20 5.561 5.858 -5.061 480 1HB CYS 20 2HB CYS 20 5.127 7.041 -2.295 481 2HB CYS 20 1HB CYS 20 3.850 6.863 -3.509 482 H GLU 21 H GLU 21 3.951 7.587 -5.513 483 HA GLU 21 HA GLU 21 5.361 9.874 -6.658 484 1HB GLU 21 2HB GLU 21 2.421 9.046 -6.765 485 2HB GLU 21 1HB GLU 21 3.187 10.293 -7.763 486 1HG GLU 21 2HG GLU 21 4.604 8.624 -8.863 487 2HG GLU 21 1HG GLU 21 4.002 7.346 -7.788 488 H GLY 22 H GLY 22 4.786 12.005 -6.375 489 1HA GLY 22 2HA GLY 22 4.259 13.954 -5.271 490 2HA GLY 22 1HA GLY 22 2.834 13.107 -4.656 491 H SER 23 H SER 23 2.876 12.183 -2.658 492 HA SER 23 HA SER 23 5.232 11.930 -1.001 493 1HB SER 23 2HB SER 23 4.514 13.537 0.764 494 2HB SER 23 1HB SER 23 4.875 14.369 -0.761 495 HG SER 23 HG SER 23 2.270 13.621 0.154 496 H ILE 24 H ILE 24 3.283 10.245 -1.976 497 HA ILE 24 HA ILE 24 1.188 9.585 -0.173 498 HB ILE 24 HB ILE 24 2.636 8.214 -2.419 499 1HG1 ILE 24 2HG1 ILE 24 1.060 9.960 -3.007 500 2HG1 ILE 24 1HG1 ILE 24 0.519 8.386 -3.592 501 1HG2 ILE 24 1HG2 ILE 24 0.479 6.840 -0.798 502 2HG2 ILE 24 3HG2 ILE 24 1.084 6.303 -2.385 503 3HG2 ILE 24 2HG2 ILE 24 2.174 6.336 -0.985 504 1HD1 ILE 24 2HD1 ILE 24 -1.112 8.231 -1.736 505 2HD1 ILE 24 1HD1 ILE 24 -0.578 9.818 -1.130 506 3HD1 ILE 24 3HD1 ILE 24 -1.372 9.690 -2.714 507 H ALA 25 H ALA 25 4.530 8.574 -0.375 508 HA ALA 25 HA ALA 25 4.767 6.438 1.332 509 1HB ALA 25 2HB ALA 25 6.652 7.535 0.158 510 2HB ALA 25 1HB ALA 25 6.538 8.928 1.251 511 3HB ALA 25 3HB ALA 25 7.020 7.338 1.889 512 H THR 26 H THR 26 4.544 9.840 2.256 513 HA THR 26 HA THR 26 4.840 9.630 5.049 514 HB THR 26 HB THR 26 3.163 11.635 3.469 515 HG1 THR 26 HG1 THR 26 5.141 12.838 3.501 516 1HG2 THR 26 2HG2 THR 26 2.758 11.787 5.922 517 2HG2 THR 26 1HG2 THR 26 4.510 11.910 6.200 518 3HG2 THR 26 3HG2 THR 26 3.654 13.201 5.324 519 H MET 27 H MET 27 1.872 9.691 3.084 520 HA MET 27 HA MET 27 -0.032 9.491 5.151 521 1HB MET 27 2HB MET 27 -0.129 8.566 2.255 522 2HB MET 27 1HB MET 27 -1.507 8.457 3.349 523 1HG MET 27 2HG MET 27 -1.644 10.418 1.873 524 2HG MET 27 1HG MET 27 -1.626 10.859 3.580 525 1HE MET 27 1HE MET 27 0.807 11.531 4.819 526 2HE MET 27 3HE MET 27 1.376 13.045 4.078 527 3HE MET 27 2HE MET 27 -0.355 12.812 4.406 528 H ILE 28 H ILE 28 1.269 6.887 3.112 529 HA ILE 28 HA ILE 28 -0.006 4.648 4.042 530 HB ILE 28 HB ILE 28 2.927 5.003 3.306 531 1HG1 ILE 28 2HG1 ILE 28 0.671 3.916 1.599 532 2HG1 ILE 28 1HG1 ILE 28 1.192 5.604 1.559 533 1HG2 ILE 28 1HG2 ILE 28 1.359 2.407 3.550 534 2HG2 ILE 28 3HG2 ILE 28 2.987 2.563 2.850 535 3HG2 ILE 28 2HG2 ILE 28 2.728 2.916 4.566 536 1HD1 ILE 28 2HD1 ILE 28 3.473 4.866 0.856 537 2HD1 ILE 28 1HD1 ILE 28 2.919 3.175 0.867 538 3HD1 ILE 28 3HD1 ILE 28 2.222 4.331 -0.285 539 H LYS 29 H LYS 29 3.033 5.919 5.358 540 HA LYS 29 HA LYS 29 3.318 4.107 7.509 541 1HB LYS 29 2HB LYS 29 5.154 5.475 6.617 542 2HB LYS 29 1HB LYS 29 4.358 6.951 7.161 543 1HG LYS 29 2HG LYS 29 5.149 4.796 9.139 544 2HG LYS 29 1HG LYS 29 6.339 5.961 8.551 545 1HD LYS 29 2HD LYS 29 4.892 7.825 9.401 546 2HD LYS 29 1HD LYS 29 3.768 6.628 10.060 547 1HE LYS 29 2HE LYS 29 6.700 6.839 10.869 548 2HE LYS 29 1HE LYS 29 5.350 7.553 11.775 549 1HZ LYS 29 2HZ LYS 29 4.399 5.349 11.997 550 2HZ LYS 29 1HZ LYS 29 5.702 4.678 11.138 551 3HZ LYS 29 3HZ LYS 29 5.966 5.406 12.650 552 H LYS 30 H LYS 30 1.960 7.367 7.414 553 HA LYS 30 HA LYS 30 1.613 7.881 10.115 554 1HB LYS 30 2HB LYS 30 1.381 9.518 8.280 555 2HB LYS 30 1HB LYS 30 -0.132 8.767 7.782 556 1HG LYS 30 2HG LYS 30 0.257 10.020 10.523 557 2HG LYS 30 1HG LYS 30 -0.281 10.940 9.116 558 1HD LYS 30 2HD LYS 30 -2.266 9.403 8.922 559 2HD LYS 30 1HD LYS 30 -1.751 8.596 10.412 560 1HE LYS 30 2HE LYS 30 -3.500 10.208 10.928 561 2HE LYS 30 1HE LYS 30 -1.965 10.730 11.660 562 1HZ LYS 30 2HZ LYS 30 -1.625 12.199 9.788 563 2HZ LYS 30 1HZ LYS 30 -3.097 11.703 9.099 564 3HZ LYS 30 3HZ LYS 30 -3.091 12.548 10.574 565 H LYS 31 H LYS 31 -0.859 6.542 7.919 566 HA LYS 31 HA LYS 31 -2.939 6.331 9.786 567 1HB LYS 31 2HB LYS 31 -2.385 4.816 7.226 568 2HB LYS 31 1HB LYS 31 -3.800 4.458 8.223 569 1HG LYS 31 2HG LYS 31 -4.498 5.971 6.497 570 2HG LYS 31 1HG LYS 31 -4.507 6.854 8.028 571 1HD LYS 31 2HD LYS 31 -2.282 7.861 7.412 572 2HD LYS 31 1HD LYS 31 -2.394 7.018 5.854 573 1HE LYS 31 2HE LYS 31 -4.407 8.295 5.263 574 2HE LYS 31 1HE LYS 31 -4.370 9.112 6.848 575 1HZ LYS 31 1HZ LYS 31 -2.235 9.211 4.794 576 2HZ LYS 31 3HZ LYS 31 -3.351 10.448 5.129 577 3HZ LYS 31 2HZ LYS 31 -2.207 9.992 6.301 578 H CYS 32 H CYS 32 -0.494 3.898 8.935 579 HA CYS 32 HA CYS 32 -1.615 1.809 10.554 580 1HB CYS 32 2HB CYS 32 0.038 1.597 8.577 581 2HB CYS 32 1HB CYS 32 1.306 1.994 9.752 582 H ASP 33 H ASP 33 1.312 3.771 11.037 583 HA ASP 33 HA ASP 33 0.831 3.902 13.944 584 1HB ASP 33 2HB ASP 33 3.430 2.805 12.752 585 2HB ASP 33 1HB ASP 33 3.160 3.167 14.463 586 H LYS 34 H LYS 34 2.763 5.098 14.955 587 HA LYS 34 HA LYS 34 4.097 7.077 13.262 588 1HB LYS 34 2HB LYS 34 2.040 7.807 15.364 589 2HB LYS 34 1HB LYS 34 3.344 8.921 14.958 590 1HG LYS 34 2HG LYS 34 1.162 7.899 13.093 591 2HG LYS 34 1HG LYS 34 1.349 9.534 13.730 592 1HD LYS 34 2HD LYS 34 3.184 8.153 11.725 593 2HD LYS 34 1HD LYS 34 2.080 9.493 11.415 594 1HE LYS 34 2HE LYS 34 3.426 10.989 12.827 595 2HE LYS 34 1HE LYS 34 4.524 9.649 13.236 596 1HZ LYS 34 2HZ LYS 34 5.047 9.423 10.903 597 2HZ LYS 34 1HZ LYS 34 4.018 10.719 10.520 598 3HZ LYS 34 3HZ LYS 34 5.406 10.986 11.462 No H/Q in entry = 598 Start of MODEL 11 Raw file had 604 H/Q atoms Start of MODEL 11 1 1H GLY 1 2H GLY 1 2.013 -18.194 2.740 2 2H GLY 1 1H GLY 1 0.429 -17.715 2.358 3 3H GLY 1 3H GLY 1 1.318 -18.657 1.258 4 1HA GLY 1 2HA GLY 1 2.883 -16.882 0.931 5 2HA GLY 1 1HA GLY 1 1.227 -16.380 0.536 6 H VAL 2 H VAL 2 2.693 -14.363 0.862 7 HA VAL 2 HA VAL 2 3.266 -13.380 3.463 8 HB VAL 2 HB VAL 2 4.269 -12.498 1.417 9 1HG1 VAL 2 2HG1 VAL 2 2.386 -12.511 -0.138 10 2HG1 VAL 2 1HG1 VAL 2 1.587 -11.210 0.776 11 3HG1 VAL 2 3HG1 VAL 2 3.123 -10.897 -0.054 12 1HG2 VAL 2 1HG2 VAL 2 4.385 -11.136 3.417 13 2HG2 VAL 2 3HG2 VAL 2 4.212 -10.091 1.989 14 3HG2 VAL 2 2HG2 VAL 2 2.815 -10.387 3.048 15 H ILE 3 H ILE 3 0.484 -12.876 1.347 16 HA ILE 3 HA ILE 3 -1.260 -12.308 3.659 17 HB ILE 3 HB ILE 3 -0.796 -10.498 1.273 18 1HG1 ILE 3 2HG1 ILE 3 -0.563 -10.012 4.252 19 2HG1 ILE 3 1HG1 ILE 3 0.746 -10.093 3.070 20 1HG2 ILE 3 2HG2 ILE 3 -3.225 -10.668 1.520 21 2HG2 ILE 3 1HG2 ILE 3 -3.087 -10.271 3.251 22 3HG2 ILE 3 3HG2 ILE 3 -2.671 -9.062 2.017 23 1HD1 ILE 3 2HD1 ILE 3 -0.065 -8.025 1.983 24 2HD1 ILE 3 1HD1 ILE 3 -1.389 -7.918 3.171 25 3HD1 ILE 3 3HD1 ILE 3 0.298 -7.767 3.703 26 HA PRO 4 HA PRO 4 -3.742 -15.008 1.121 27 1HB PRO 4 2HB PRO 4 -6.054 -15.021 2.542 28 2HB PRO 4 1HB PRO 4 -4.535 -15.663 3.254 29 1HG PRO 4 1HG PRO 4 -5.723 -12.866 3.541 30 2HG PRO 4 2HG PRO 4 -5.251 -14.005 4.850 31 1HD PRO 4 1HD PRO 4 -3.535 -12.071 3.999 32 2HD PRO 4 2HD PRO 4 -2.931 -13.706 4.429 33 H LYS 5 H LYS 5 -5.903 -15.142 0.121 34 HA LYS 5 HA LYS 5 -6.367 -13.111 -1.764 35 1HB LYS 5 2HB LYS 5 -6.983 -15.516 -2.012 36 2HB LYS 5 1HB LYS 5 -8.256 -15.306 -0.801 37 1HG LYS 5 2HG LYS 5 -9.341 -13.605 -2.315 38 2HG LYS 5 1HG LYS 5 -8.095 -13.943 -3.521 39 1HD LYS 5 2HD LYS 5 -10.160 -15.161 -4.055 40 2HD LYS 5 1HD LYS 5 -8.854 -16.290 -3.678 41 1HE LYS 5 2HE LYS 5 -10.986 -17.019 -2.666 42 2HE LYS 5 1HE LYS 5 -9.798 -16.635 -1.403 43 1HZ LYS 5 1HZ LYS 5 -11.947 -14.841 -2.377 44 2HZ LYS 5 3HZ LYS 5 -11.950 -15.699 -0.910 45 3HZ LYS 5 2HZ LYS 5 -10.810 -14.466 -1.173 46 H LYS 6 H LYS 6 -8.216 -13.973 1.135 47 HA LYS 6 HA LYS 6 -10.350 -12.181 0.963 48 1HB LYS 6 2HB LYS 6 -10.164 -14.045 2.585 49 2HB LYS 6 1HB LYS 6 -8.917 -13.162 3.468 50 1HG LYS 6 2HG LYS 6 -11.704 -12.026 3.056 51 2HG LYS 6 1HG LYS 6 -11.338 -13.129 4.387 52 1HD LYS 6 2HD LYS 6 -9.646 -11.531 5.255 53 2HD LYS 6 1HD LYS 6 -10.006 -10.411 3.937 54 1HE LYS 6 2HE LYS 6 -12.014 -11.302 6.043 55 2HE LYS 6 1HE LYS 6 -11.143 -9.750 6.031 56 1HZ LYS 6 1HZ LYS 6 -12.968 -10.734 3.912 57 2HZ LYS 6 3HZ LYS 6 -13.336 -9.548 5.072 58 3HZ LYS 6 2HZ LYS 6 -12.137 -9.252 3.905 59 H ILE 7 H ILE 7 -7.272 -11.704 2.703 60 HA ILE 7 HA ILE 7 -7.795 -9.065 3.573 61 HB ILE 7 HB ILE 7 -5.184 -10.517 3.112 62 1HG1 ILE 7 2HG1 ILE 7 -6.611 -11.559 4.802 63 2HG1 ILE 7 1HG1 ILE 7 -5.160 -10.863 5.529 64 1HG2 ILE 7 1HG2 ILE 7 -5.603 -7.867 4.558 65 2HG2 ILE 7 3HG2 ILE 7 -4.107 -8.827 4.591 66 3HG2 ILE 7 2HG2 ILE 7 -4.677 -8.127 3.062 67 1HD1 ILE 7 2HD1 ILE 7 -6.501 -8.913 6.316 68 2HD1 ILE 7 1HD1 ILE 7 -7.957 -9.624 5.579 69 3HD1 ILE 7 3HD1 ILE 7 -7.149 -10.449 6.929 70 H TRP 8 H TRP 8 -6.185 -10.201 0.613 71 HA TRP 8 HA TRP 8 -5.408 -7.720 -0.441 72 1HB TRP 8 2HB TRP 8 -6.315 -10.276 -1.826 73 2HB TRP 8 1HB TRP 8 -5.725 -8.865 -2.719 74 HD1 TRP 8 1HD TRP 8 -4.306 -12.012 -2.058 75 HE1 TRP 8 1HE TRP 8 -1.824 -12.006 -1.632 76 HE3 TRP 8 3HE TRP 8 -3.728 -7.038 -0.891 77 HZ2 TRP 8 2HZ TRP 8 0.145 -10.129 -0.901 78 HZ3 TRP 8 3HZ TRP 8 -1.489 -6.209 -0.322 79 HH2 TRP 8 2HH TRP 8 0.452 -7.741 -0.334 80 H GLU 9 H GLU 9 -8.534 -9.348 -0.696 81 HA GLU 9 HA GLU 9 -9.878 -7.422 -2.303 82 1HB GLU 9 2HB GLU 9 -10.998 -9.306 -0.178 83 2HB GLU 9 1HB GLU 9 -11.954 -8.423 -1.374 84 1HG GLU 9 2HG GLU 9 -11.001 -9.656 -3.199 85 2HG GLU 9 1HG GLU 9 -9.753 -10.376 -2.169 86 H THR 10 H THR 10 -9.570 -7.775 1.200 87 HA THR 10 HA THR 10 -11.328 -5.740 2.055 88 HB THR 10 HB THR 10 -8.797 -6.821 3.374 89 HG1 THR 10 HG1 THR 10 -10.416 -8.391 2.893 90 1HG2 THR 10 1HG2 THR 10 -11.156 -5.370 4.656 91 2HG2 THR 10 3HG2 THR 10 -9.804 -6.139 5.523 92 3HG2 THR 10 2HG2 THR 10 -9.505 -4.727 4.483 93 H VAL 11 H VAL 11 -7.860 -5.644 1.375 94 HA VAL 11 HA VAL 11 -7.494 -2.927 2.223 95 HB VAL 11 HB VAL 11 -5.247 -3.099 1.342 96 1HG1 VAL 11 1HG1 VAL 11 -6.108 -5.518 2.962 97 2HG1 VAL 11 3HG1 VAL 11 -4.438 -4.935 2.796 98 3HG1 VAL 11 2HG1 VAL 11 -5.662 -3.915 3.582 99 1HG2 VAL 11 2HG2 VAL 11 -6.016 -5.829 0.274 100 2HG2 VAL 11 1HG2 VAL 11 -5.569 -4.402 -0.692 101 3HG2 VAL 11 3HG2 VAL 11 -4.364 -5.180 0.357 102 H CYS 12 H CYS 12 -8.132 -4.414 -0.863 103 HA CYS 12 HA CYS 12 -7.398 -3.009 -2.907 104 1HB CYS 12 2HB CYS 12 -10.199 -3.850 -2.227 105 2HB CYS 12 1HB CYS 12 -9.921 -2.940 -3.705 106 HA PRO 13 HA PRO 13 -10.191 0.871 -2.841 107 1HB PRO 13 2HB PRO 13 -11.663 1.516 -0.611 108 2HB PRO 13 1HB PRO 13 -12.266 0.411 -1.889 109 1HG PRO 13 1HG PRO 13 -10.897 -0.312 0.742 110 2HG PRO 13 2HG PRO 13 -12.439 -0.938 0.071 111 1HD PRO 13 1HD PRO 13 -10.153 -2.332 -0.277 112 2HD PRO 13 2HD PRO 13 -11.340 -2.192 -1.617 113 H THR 14 H THR 14 -9.145 0.281 0.499 114 HA THR 14 HA THR 14 -8.351 2.901 1.189 115 HB THR 14 HB THR 14 -7.335 0.224 2.211 116 HG1 THR 14 HG1 THR 14 -8.992 0.538 3.785 117 1HG2 THR 14 1HG2 THR 14 -7.313 2.956 3.579 118 2HG2 THR 14 3HG2 THR 14 -6.866 1.415 4.345 119 3HG2 THR 14 2HG2 THR 14 -5.882 2.062 3.011 120 H VAL 15 H VAL 15 -6.442 0.181 -0.052 121 HA VAL 15 HA VAL 15 -3.936 1.559 -0.044 122 HB VAL 15 HB VAL 15 -3.036 -0.316 -1.273 123 1HG1 VAL 15 2HG1 VAL 15 -3.258 -0.505 1.143 124 2HG1 VAL 15 1HG1 VAL 15 -4.904 -1.147 0.969 125 3HG1 VAL 15 3HG1 VAL 15 -3.515 -2.094 0.381 126 1HG2 VAL 15 2HG2 VAL 15 -5.879 -1.362 -1.522 127 2HG2 VAL 15 1HG2 VAL 15 -4.836 -0.814 -2.851 128 3HG2 VAL 15 3HG2 VAL 15 -4.405 -2.268 -1.920 129 H GLU 16 H GLU 16 -6.459 1.242 -2.411 130 HA GLU 16 HA GLU 16 -5.288 1.529 -4.850 131 1HB GLU 16 2HB GLU 16 -7.691 1.263 -4.488 132 2HB GLU 16 1HB GLU 16 -7.818 2.908 -3.873 133 1HG GLU 16 2HG GLU 16 -6.960 2.221 -6.716 134 2HG GLU 16 1HG GLU 16 -8.631 2.567 -6.245 135 HA PRO 17 HA PRO 17 -5.360 6.417 -4.738 136 1HB PRO 17 2HB PRO 17 -4.879 7.516 -2.212 137 2HB PRO 17 1HB PRO 17 -6.498 7.349 -2.963 138 1HG PRO 17 1HG PRO 17 -5.096 5.456 -1.026 139 2HG PRO 17 2HG PRO 17 -6.769 6.108 -0.951 140 1HD PRO 17 1HD PRO 17 -6.397 3.664 -1.941 141 2HD PRO 17 2HD PRO 17 -7.481 4.788 -2.828 142 H TRP 18 H TRP 18 -3.428 4.902 -2.153 143 HA TRP 18 HA TRP 18 -1.020 6.340 -2.676 144 1HB TRP 18 2HB TRP 18 -1.261 3.578 -1.409 145 2HB TRP 18 1HB TRP 18 0.099 4.706 -1.255 146 HD1 TRP 18 1HD TRP 18 -1.295 7.466 -0.395 147 HE1 TRP 18 1HE TRP 18 -2.595 7.708 1.743 148 HE3 TRP 18 3HE TRP 18 -2.244 2.521 0.451 149 HZ2 TRP 18 2HZ TRP 18 -3.898 5.992 3.578 150 HZ3 TRP 18 3HZ TRP 18 -3.565 1.868 2.443 151 HH2 TRP 18 2HH TRP 18 -4.393 3.602 4.000 152 H ALA 19 H ALA 19 -1.962 3.021 -3.518 153 HA ALA 19 HA ALA 19 0.373 2.148 -4.747 154 1HB ALA 19 1HB ALA 19 -2.510 1.373 -5.380 155 2HB ALA 19 3HB ALA 19 -1.069 0.439 -5.847 156 3HB ALA 19 2HB ALA 19 -1.473 0.650 -4.127 157 H LYS 20 H LYS 20 -2.507 3.431 -6.395 158 HA LYS 20 HA LYS 20 -1.468 3.552 -9.008 159 1HB LYS 20 2HB LYS 20 -3.662 5.068 -7.582 160 2HB LYS 20 1HB LYS 20 -3.211 5.492 -9.237 161 1HG LYS 20 2HG LYS 20 -5.108 3.954 -9.252 162 2HG LYS 20 1HG LYS 20 -3.693 3.196 -9.987 163 1HD LYS 20 2HD LYS 20 -3.291 1.914 -7.888 164 2HD LYS 20 1HD LYS 20 -4.717 2.675 -7.162 165 1HE LYS 20 2HE LYS 20 -5.288 0.434 -7.944 166 2HE LYS 20 1HE LYS 20 -6.148 1.642 -8.925 167 1HZ LYS 20 2HZ LYS 20 -4.441 1.435 -10.600 168 2HZ LYS 20 1HZ LYS 20 -3.623 0.276 -9.664 169 3HZ LYS 20 3HZ LYS 20 -5.165 -0.069 -10.290 170 H LYS 21 H LYS 21 -1.504 6.057 -6.488 171 HA LYS 21 HA LYS 21 0.256 7.832 -8.022 172 1HB LYS 21 2HB LYS 21 -0.790 8.019 -5.165 173 2HB LYS 21 1HB LYS 21 0.070 9.298 -6.035 174 1HG LYS 21 2HG LYS 21 -1.753 9.455 -7.676 175 2HG LYS 21 1HG LYS 21 -2.616 8.125 -6.883 176 1HD LYS 21 2HD LYS 21 -2.799 9.495 -4.807 177 2HD LYS 21 1HD LYS 21 -1.972 10.829 -5.622 178 1HE LYS 21 2HE LYS 21 -4.652 9.632 -6.474 179 2HE LYS 21 1HE LYS 21 -4.437 11.155 -5.582 180 1HZ LYS 21 2HZ LYS 21 -3.154 12.007 -7.423 181 2HZ LYS 21 1HZ LYS 21 -3.361 10.552 -8.275 182 3HZ LYS 21 3HZ LYS 21 -4.704 11.536 -7.936 183 H CYS 22 H CYS 22 1.555 5.504 -7.814 184 HA CYS 22 HA CYS 22 3.928 6.155 -6.246 185 1HB CYS 22 2HB CYS 22 2.379 4.955 -4.638 186 2HB CYS 22 1HB CYS 22 2.446 3.535 -5.697 187 H SER 23 H SER 23 5.573 4.357 -6.510 188 HA SER 23 HA SER 23 5.383 2.875 -9.060 189 1HB SER 23 2HB SER 23 7.520 4.976 -8.433 190 2HB SER 23 1HB SER 23 7.569 3.859 -9.816 191 HG SER 23 HG SER 23 5.509 5.772 -9.296 192 H GLY 24 H GLY 24 7.677 1.883 -9.446 193 1HA GLY 24 2HA GLY 24 9.482 0.576 -8.671 194 2HA GLY 24 1HA GLY 24 8.929 0.813 -7.006 195 H ASP 25 H ASP 25 9.688 -1.560 -7.481 196 HA ASP 25 HA ASP 25 8.066 -3.448 -8.802 197 1HB ASP 25 2HB ASP 25 9.892 -3.835 -6.383 198 2HB ASP 25 1HB ASP 25 9.285 -5.128 -7.435 199 H ILE 26 H ILE 26 8.088 -2.431 -5.414 200 HA ILE 26 HA ILE 26 6.211 -4.295 -4.405 201 HB ILE 26 HB ILE 26 6.722 -1.474 -3.410 202 1HG1 ILE 26 2HG1 ILE 26 8.862 -2.622 -3.618 203 2HG1 ILE 26 1HG1 ILE 26 8.432 -2.389 -1.926 204 1HG2 ILE 26 1HG2 ILE 26 5.662 -3.945 -1.974 205 2HG2 ILE 26 3HG2 ILE 26 6.065 -2.405 -1.188 206 3HG2 ILE 26 2HG2 ILE 26 4.747 -2.476 -2.376 207 1HD1 ILE 26 2HD1 ILE 26 7.718 -4.775 -1.779 208 2HD1 ILE 26 1HD1 ILE 26 8.151 -5.002 -3.492 209 3HD1 ILE 26 3HD1 ILE 26 9.413 -4.628 -2.295 210 H ALA 27 H ALA 27 5.757 -0.966 -5.572 211 HA ALA 27 HA ALA 27 2.995 -0.674 -5.195 212 1HB ALA 27 2HB ALA 27 4.465 1.180 -5.904 213 2HB ALA 27 1HB ALA 27 4.713 0.398 -7.483 214 3HB ALA 27 3HB ALA 27 3.102 0.999 -7.031 215 H THR 28 H THR 28 4.739 -2.007 -7.967 216 HA THR 28 HA THR 28 2.554 -2.614 -9.652 217 HB THR 28 HB THR 28 5.240 -4.046 -9.404 218 HG1 THR 28 HG1 THR 28 4.407 -1.831 -11.003 219 1HG2 THR 28 1HG2 THR 28 3.311 -3.909 -11.767 220 2HG2 THR 28 3HG2 THR 28 4.929 -4.649 -11.782 221 3HG2 THR 28 2HG2 THR 28 3.641 -5.353 -10.780 222 H TYR 29 H TYR 29 4.147 -4.547 -7.147 223 HA TYR 29 HA TYR 29 2.788 -6.997 -7.573 224 1HB TYR 29 2HB TYR 29 4.838 -6.909 -6.285 225 2HB TYR 29 1HB TYR 29 4.105 -5.840 -5.086 226 HD1 TYR 29 1HD TYR 29 2.146 -6.756 -3.673 227 HD2 TYR 29 2HD TYR 29 4.736 -9.252 -6.022 228 HE1 TYR 29 1HE TYR 29 1.414 -8.725 -2.387 229 HE2 TYR 29 2HE TYR 29 4.006 -11.223 -4.721 230 HH TYR 29 HH TYR 29 2.653 -11.996 -3.106 231 H ILE 30 H ILE 30 2.165 -4.461 -5.163 232 HA ILE 30 HA ILE 30 -0.089 -5.538 -3.908 233 HB ILE 30 HB ILE 30 0.720 -2.651 -4.413 234 1HG1 ILE 30 2HG1 ILE 30 1.061 -4.355 -1.920 235 2HG1 ILE 30 1HG1 ILE 30 2.315 -4.169 -3.148 236 1HG2 ILE 30 1HG2 ILE 30 -1.345 -3.695 -2.425 237 2HG2 ILE 30 3HG2 ILE 30 -0.737 -2.025 -2.500 238 3HG2 ILE 30 2HG2 ILE 30 -1.676 -2.685 -3.852 239 1HD1 ILE 30 1HD1 ILE 30 1.117 -1.906 -1.482 240 2HD1 ILE 30 3HD1 ILE 30 2.718 -2.647 -1.255 241 3HD1 ILE 30 2HD1 ILE 30 2.371 -1.724 -2.733 242 H LYS 31 H LYS 31 0.064 -3.314 -6.649 243 HA LYS 31 HA LYS 31 -2.630 -2.994 -7.303 244 1HB LYS 31 2HB LYS 31 -0.799 -1.759 -8.344 245 2HB LYS 31 1HB LYS 31 -0.165 -3.219 -9.084 246 1HG LYS 31 2HG LYS 31 -2.876 -2.005 -9.756 247 2HG LYS 31 1HG LYS 31 -1.387 -1.634 -10.628 248 1HD LYS 31 2HD LYS 31 -2.830 -4.324 -10.531 249 2HD LYS 31 1HD LYS 31 -2.661 -3.235 -11.900 250 1HE LYS 31 2HE LYS 31 -0.250 -3.644 -12.028 251 2HE LYS 31 1HE LYS 31 -0.313 -4.662 -10.572 252 1HZ LYS 31 2HZ LYS 31 -1.808 -6.143 -11.718 253 2HZ LYS 31 1HZ LYS 31 -1.731 -5.183 -13.115 254 3HZ LYS 31 3HZ LYS 31 -0.341 -5.986 -12.559 255 H ARG 32 H ARG 32 -0.388 -5.538 -8.315 256 HA ARG 32 HA ARG 32 -2.075 -7.006 -10.037 257 1HB ARG 32 2HB ARG 32 0.434 -7.238 -9.774 258 2HB ARG 32 1HB ARG 32 0.143 -8.117 -8.266 259 1HG ARG 32 2HG ARG 32 -1.240 -9.781 -9.603 260 2HG ARG 32 1HG ARG 32 -0.661 -8.962 -11.064 261 1HD ARG 32 2HD ARG 32 0.725 -10.939 -10.617 262 2HD ARG 32 1HD ARG 32 1.699 -9.465 -10.383 263 HE ARG 32 HE ARG 32 0.505 -10.196 -7.907 264 1HH1 ARG 32 2HH2 ARG 32 2.984 -11.274 -10.148 265 2HH1 ARG 32 1HH2 ARG 32 3.917 -12.061 -8.917 266 1HH2 ARG 32 2HH1 ARG 32 1.735 -11.231 -6.313 267 2HH2 ARG 32 1HH1 ARG 32 3.209 -12.036 -6.742 268 H GLU 33 H GLU 33 -1.608 -7.235 -6.526 269 HA GLU 33 HA GLU 33 -2.904 -9.708 -6.066 270 1HB GLU 33 2HB GLU 33 -2.923 -7.358 -4.126 271 2HB GLU 33 1HB GLU 33 -3.037 -9.081 -3.754 272 1HG GLU 33 2HG GLU 33 -0.598 -7.561 -4.725 273 2HG GLU 33 1HG GLU 33 -0.830 -8.318 -3.157 274 H CYS 34 H CYS 34 -4.169 -6.427 -5.557 275 HA CYS 34 HA CYS 34 -6.865 -7.183 -5.042 276 1HB CYS 34 2HB CYS 34 -5.997 -5.025 -4.299 277 2HB CYS 34 1HB CYS 34 -5.665 -4.534 -5.972 278 H GLY 35 H GLY 35 -5.436 -5.631 -7.892 279 1HA GLY 35 2HA GLY 35 -7.748 -5.598 -9.517 280 2HA GLY 35 1HA GLY 35 -6.086 -5.431 -10.099 281 H LYS 36 H LYS 36 -4.839 -7.570 -10.111 282 HA LYS 36 HA LYS 36 -6.421 -9.529 -11.634 283 1HB LYS 36 2HB LYS 36 -4.160 -8.631 -12.396 284 2HB LYS 36 1HB LYS 36 -3.428 -9.568 -11.084 285 1HG LYS 36 2HG LYS 36 -4.507 -11.649 -12.077 286 2HG LYS 36 1HG LYS 36 -5.050 -10.653 -13.433 287 1HD LYS 36 2HD LYS 36 -3.061 -11.796 -14.137 288 2HD LYS 36 1HD LYS 36 -2.632 -10.093 -13.905 289 1HE LYS 36 2HE LYS 36 -1.692 -10.668 -11.650 290 2HE LYS 36 1HE LYS 36 -2.067 -12.376 -11.954 291 1HZ LYS 36 1HZ LYS 36 -0.294 -10.669 -13.603 292 2HZ LYS 36 3HZ LYS 36 0.211 -11.852 -12.495 293 3HZ LYS 36 2HZ LYS 36 -0.651 -12.305 -13.888 294 H LEU 37 H LEU 37 -7.441 -9.739 -9.307 295 HA LEU 37 HA LEU 37 -6.201 -11.629 -7.519 296 1HB LEU 37 2HB LEU 37 -7.978 -9.954 -6.908 297 2HB LEU 37 1HB LEU 37 -9.150 -10.919 -7.806 298 HG LEU 37 HG LEU 37 -7.551 -11.901 -5.411 299 1HD1 LEU 37 1HD1 LEU 37 -10.435 -10.933 -5.538 300 2HD1 LEU 37 3HD1 LEU 37 -9.663 -11.695 -4.128 301 3HD1 LEU 37 2HD1 LEU 37 -9.076 -10.124 -4.721 302 1HD2 LEU 37 2HD2 LEU 37 -9.916 -13.193 -6.829 303 2HD2 LEU 37 1HD2 LEU 37 -8.243 -13.805 -6.780 304 3HD2 LEU 37 3HD2 LEU 37 -9.207 -13.750 -5.300 305 1H TRP 1 1H TRP 1 -6.269 -3.728 8.880 306 2H TRP 1 3H TRP 1 -5.700 -2.607 7.740 307 3H TRP 1 2H TRP 1 -5.157 -2.536 9.349 308 HA TRP 1 HA TRP 1 -6.758 -0.804 8.959 309 1HB TRP 1 2HB TRP 1 -8.637 -3.129 8.309 310 2HB TRP 1 1HB TRP 1 -9.076 -1.416 8.377 311 HD1 TRP 1 1HD TRP 1 -9.752 -2.826 5.702 312 HE1 TRP 1 1HE TRP 1 -8.599 -2.378 3.515 313 HE3 TRP 1 3HE TRP 1 -5.431 -0.681 7.514 314 HZ2 TRP 1 2HZ TRP 1 -6.124 -1.331 2.657 315 HZ3 TRP 1 3HZ TRP 1 -3.718 0.042 5.919 316 HH2 TRP 1 2HH TRP 1 -4.057 -0.274 3.489 317 H SER 2 H SER 2 -8.015 -3.936 10.064 318 HA SER 2 HA SER 2 -8.841 -3.080 12.676 319 1HB SER 2 2HB SER 2 -9.667 -5.113 11.368 320 2HB SER 2 1HB SER 2 -8.110 -5.892 11.719 321 HG SER 2 HG SER 2 -9.751 -6.445 13.262 322 H THR 3 H THR 3 -7.840 -4.600 14.574 323 HA THR 3 HA THR 3 -5.294 -3.647 15.269 324 HB THR 3 HB THR 3 -6.698 -6.199 16.187 325 HG1 THR 3 HG1 THR 3 -6.707 -3.536 17.217 326 1HG2 THR 3 1HG2 THR 3 -4.504 -4.592 17.581 327 2HG2 THR 3 3HG2 THR 3 -5.384 -5.976 18.272 328 3HG2 THR 3 2HG2 THR 3 -4.310 -6.215 16.874 329 H ILE 4 H ILE 4 -6.155 -6.913 14.161 330 HA ILE 4 HA ILE 4 -3.445 -7.800 13.782 331 HB ILE 4 HB ILE 4 -6.083 -8.925 12.760 332 1HG1 ILE 4 2HG1 ILE 4 -4.440 -9.692 15.205 333 2HG1 ILE 4 1HG1 ILE 4 -5.945 -8.763 15.231 334 1HG2 ILE 4 2HG2 ILE 4 -4.218 -9.791 11.413 335 2HG2 ILE 4 1HG2 ILE 4 -3.342 -10.257 12.891 336 3HG2 ILE 4 3HG2 ILE 4 -4.865 -11.069 12.458 337 1HD1 ILE 4 2HD1 ILE 4 -7.170 -10.711 14.288 338 2HD1 ILE 4 1HD1 ILE 4 -5.660 -11.656 14.288 339 3HD1 ILE 4 3HD1 ILE 4 -6.367 -11.113 15.823 340 H VAL 5 H VAL 5 -6.040 -6.872 11.550 341 HA VAL 5 HA VAL 5 -4.788 -7.453 9.116 342 HB VAL 5 HB VAL 5 -6.827 -5.284 9.710 343 1HG1 VAL 5 2HG1 VAL 5 -5.837 -4.938 7.479 344 2HG1 VAL 5 1HG1 VAL 5 -6.165 -6.632 7.058 345 3HG1 VAL 5 3HG1 VAL 5 -7.515 -5.507 7.339 346 1HG2 VAL 5 1HG2 VAL 5 -7.614 -7.486 10.470 347 2HG2 VAL 5 3HG2 VAL 5 -8.523 -6.960 9.036 348 3HG2 VAL 5 2HG2 VAL 5 -7.243 -8.184 8.878 349 H LYS 6 H LYS 6 -4.750 -4.422 10.942 350 HA LYS 6 HA LYS 6 -3.393 -2.751 9.134 351 1HB LYS 6 2HB LYS 6 -4.458 -1.966 11.211 352 2HB LYS 6 1HB LYS 6 -3.228 -2.804 12.175 353 1HG LYS 6 2HG LYS 6 -1.485 -1.316 11.090 354 2HG LYS 6 1HG LYS 6 -2.800 -0.449 10.282 355 1HD LYS 6 2HD LYS 6 -2.128 0.798 12.262 356 2HD LYS 6 1HD LYS 6 -3.753 0.151 12.504 357 1HE LYS 6 2HE LYS 6 -2.362 -0.080 14.548 358 2HE LYS 6 1HE LYS 6 -2.853 -1.669 13.922 359 1HZ LYS 6 2HZ LYS 6 -0.711 -1.849 12.841 360 2HZ LYS 6 1HZ LYS 6 -0.245 -0.336 13.457 361 3HZ LYS 6 3HZ LYS 6 -0.531 -1.633 14.515 362 H LEU 7 H LEU 7 -2.064 -4.817 11.693 363 HA LEU 7 HA LEU 7 0.688 -4.305 11.273 364 1HB LEU 7 2HB LEU 7 -0.667 -6.829 12.321 365 2HB LEU 7 1HB LEU 7 1.048 -6.441 12.494 366 HG LEU 7 HG LEU 7 -1.237 -4.782 13.625 367 1HD1 LEU 7 2HD1 LEU 7 -1.107 -6.938 14.774 368 2HD1 LEU 7 1HD1 LEU 7 0.637 -6.711 15.050 369 3HD1 LEU 7 3HD1 LEU 7 -0.538 -5.636 15.842 370 1HD2 LEU 7 2HD2 LEU 7 1.763 -4.522 14.062 371 2HD2 LEU 7 1HD2 LEU 7 0.723 -3.389 13.166 372 3HD2 LEU 7 3HD2 LEU 7 0.507 -3.596 14.917 373 H THR 8 H THR 8 -1.483 -6.636 9.770 374 HA THR 8 HA THR 8 0.436 -8.176 8.347 375 HB THR 8 HB THR 8 -2.474 -7.578 7.645 376 HG1 THR 8 HG1 THR 8 -2.152 -8.514 9.731 377 1HG2 THR 8 1HG2 THR 8 -0.705 -9.902 6.771 378 2HG2 THR 8 3HG2 THR 8 -2.444 -9.730 6.439 379 3HG2 THR 8 2HG2 THR 8 -1.288 -8.584 5.728 380 H ILE 9 H ILE 9 -1.496 -5.367 7.383 381 HA ILE 9 HA ILE 9 -0.369 -5.240 4.720 382 HB ILE 9 HB ILE 9 -2.717 -4.668 5.210 383 1HG1 ILE 9 2HG1 ILE 9 -2.912 -2.622 3.866 384 2HG1 ILE 9 1HG1 ILE 9 -1.188 -2.302 4.085 385 1HG2 ILE 9 2HG2 ILE 9 -2.482 -3.577 7.384 386 2HG2 ILE 9 1HG2 ILE 9 -1.613 -2.219 6.641 387 3HG2 ILE 9 3HG2 ILE 9 -3.323 -2.512 6.243 388 1HD1 ILE 9 1HD1 ILE 9 -2.381 -4.717 2.636 389 2HD1 ILE 9 3HD1 ILE 9 -1.653 -3.290 1.861 390 3HD1 ILE 9 2HD1 ILE 9 -0.645 -4.387 2.831 391 H CYS 10 H CYS 10 0.524 -3.949 7.763 392 HA CYS 10 HA CYS 10 1.692 -1.492 7.291 393 1HB CYS 10 2HB CYS 10 2.349 -3.763 9.140 394 2HB CYS 10 1HB CYS 10 3.525 -2.462 8.987 395 HA PRO 11 HA PRO 11 5.994 -3.363 6.097 396 1HB PRO 11 2HB PRO 11 6.071 -5.977 5.192 397 2HB PRO 11 1HB PRO 11 6.307 -5.516 6.909 398 1HG PRO 11 1HG PRO 11 3.742 -6.416 5.520 399 2HG PRO 11 2HG PRO 11 4.471 -7.033 7.041 400 1HD PRO 11 1HD PRO 11 2.507 -5.208 7.165 401 2HD PRO 11 2HD PRO 11 3.934 -5.038 8.243 402 H THR 12 H THR 12 3.260 -4.742 4.346 403 HA THR 12 HA THR 12 4.274 -4.820 1.726 404 HB THR 12 HB THR 12 1.435 -4.295 2.710 405 HG1 THR 12 HG1 THR 12 2.805 -6.708 2.040 406 1HG2 THR 12 1HG2 THR 12 2.351 -5.361 0.002 407 2HG2 THR 12 3HG2 THR 12 0.667 -5.270 0.572 408 3HG2 THR 12 2HG2 THR 12 1.592 -3.777 0.303 409 H LEU 13 H LEU 13 2.250 -2.281 3.194 410 HA LEU 13 HA LEU 13 2.454 -0.481 0.978 411 1HB LEU 13 2HB LEU 13 1.596 0.067 3.846 412 2HB LEU 13 1HB LEU 13 1.379 1.161 2.468 413 HG LEU 13 HG LEU 13 0.135 -1.587 2.749 414 1HD1 LEU 13 1HD1 LEU 13 -1.112 1.188 2.962 415 2HD1 LEU 13 3HD1 LEU 13 -2.010 -0.348 2.977 416 3HD1 LEU 13 2HD1 LEU 13 -0.877 0.030 4.292 417 1HD2 LEU 13 2HD2 LEU 13 -0.257 0.494 0.560 418 2HD2 LEU 13 1HD2 LEU 13 0.553 -1.083 0.388 419 3HD2 LEU 13 3HD2 LEU 13 -1.184 -1.014 0.737 420 H LYS 14 H LYS 14 4.206 -0.701 4.034 421 HA LYS 14 HA LYS 14 5.650 1.718 3.964 422 1HB LYS 14 2HB LYS 14 6.366 -1.035 5.045 423 2HB LYS 14 1HB LYS 14 7.406 0.375 5.270 424 1HG LYS 14 2HG LYS 14 4.494 0.396 6.129 425 2HG LYS 14 1HG LYS 14 5.771 -0.238 7.180 426 1HD LYS 14 2HD LYS 14 6.895 1.979 7.111 427 2HD LYS 14 1HD LYS 14 5.615 2.595 6.048 428 1HE LYS 14 2HE LYS 14 3.937 2.300 7.797 429 2HE LYS 14 1HE LYS 14 5.121 1.503 8.860 430 1HZ LYS 14 1HZ LYS 14 5.286 4.289 7.862 431 2HZ LYS 14 3HZ LYS 14 4.808 3.822 9.424 432 3HZ LYS 14 2HZ LYS 14 6.396 3.529 8.896 433 H SER 15 H SER 15 6.511 -1.449 2.632 434 HA SER 15 HA SER 15 8.978 -0.765 1.427 435 1HB SER 15 2HB SER 15 6.931 -2.896 0.662 436 2HB SER 15 1HB SER 15 8.586 -2.800 0.014 437 HG SER 15 HG SER 15 7.924 -3.016 2.784 438 H MET 16 H MET 16 5.667 -0.586 0.215 439 HA MET 16 HA MET 16 6.229 0.238 -2.455 440 1HB MET 16 2HB MET 16 4.020 -0.618 -1.612 441 2HB MET 16 1HB MET 16 3.797 0.905 -0.740 442 1HG MET 16 2HG MET 16 3.811 2.160 -2.837 443 2HG MET 16 1HG MET 16 4.143 0.684 -3.757 444 1HE MET 16 2HE MET 16 1.664 1.360 -0.699 445 2HE MET 16 1HE MET 16 1.520 2.796 -1.746 446 3HE MET 16 3HE MET 16 0.151 1.669 -1.583 447 H ALA 17 H ALA 17 5.767 2.002 0.535 448 HA ALA 17 HA ALA 17 5.498 4.650 -0.397 449 1HB ALA 17 2HB ALA 17 4.934 3.966 1.897 450 2HB ALA 17 1HB ALA 17 6.645 3.625 2.237 451 3HB ALA 17 3HB ALA 17 6.122 5.287 1.920 452 H LYS 18 H LYS 18 8.314 2.670 0.117 453 HA LYS 18 HA LYS 18 10.449 4.375 0.342 454 1HB LYS 18 2HB LYS 18 10.247 1.928 -1.464 455 2HB LYS 18 1HB LYS 18 11.758 2.690 -0.966 456 1HG LYS 18 2HG LYS 18 9.720 1.405 0.904 457 2HG LYS 18 1HG LYS 18 11.242 0.673 0.384 458 1HD LYS 18 2HD LYS 18 10.933 3.189 2.086 459 2HD LYS 18 1HD LYS 18 11.419 1.590 2.662 460 1HE LYS 18 2HE LYS 18 13.006 3.333 0.714 461 2HE LYS 18 1HE LYS 18 13.376 3.078 2.433 462 1HZ LYS 18 1HZ LYS 18 13.277 0.973 0.352 463 2HZ LYS 18 3HZ LYS 18 14.687 1.650 1.018 464 3HZ LYS 18 2HZ LYS 18 13.641 0.736 1.993 465 H LYS 19 H LYS 19 8.668 3.681 -2.643 466 HA LYS 19 HA LYS 19 9.828 6.127 -3.849 467 1HB LYS 19 2HB LYS 19 11.149 4.117 -4.598 468 2HB LYS 19 1HB LYS 19 9.671 3.457 -5.315 469 1HG LYS 19 2HG LYS 19 9.526 5.432 -6.829 470 2HG LYS 19 1HG LYS 19 10.986 6.100 -6.092 471 1HD LYS 19 2HD LYS 19 10.815 3.472 -7.631 472 2HD LYS 19 1HD LYS 19 11.428 4.999 -8.278 473 1HE LYS 19 2HE LYS 19 12.667 3.416 -5.975 474 2HE LYS 19 1HE LYS 19 13.287 3.509 -7.636 475 1HZ LYS 19 1HZ LYS 19 12.955 5.794 -5.782 476 2HZ LYS 19 3HZ LYS 19 14.424 5.035 -6.173 477 3HZ LYS 19 2HZ LYS 19 13.557 5.875 -7.369 478 H CYS 20 H CYS 20 7.460 6.269 -2.777 479 HA CYS 20 HA CYS 20 5.509 6.110 -4.995 480 1HB CYS 20 2HB CYS 20 5.159 6.951 -2.097 481 2HB CYS 20 1HB CYS 20 3.881 7.017 -3.321 482 H GLU 21 H GLU 21 4.084 8.008 -5.277 483 HA GLU 21 HA GLU 21 5.851 10.236 -6.056 484 1HB GLU 21 2HB GLU 21 2.927 9.927 -6.800 485 2HB GLU 21 1HB GLU 21 4.200 10.794 -7.666 486 1HG GLU 21 2HG GLU 21 3.720 7.797 -7.522 487 2HG GLU 21 1HG GLU 21 3.770 8.834 -8.952 488 H GLY 22 H GLY 22 5.193 12.405 -5.854 489 1HA GLY 22 2HA GLY 22 4.553 14.303 -4.718 490 2HA GLY 22 1HA GLY 22 3.035 13.456 -4.390 491 H SER 23 H SER 23 2.644 12.682 -2.421 492 HA SER 23 HA SER 23 4.735 12.347 -0.382 493 1HB SER 23 2HB SER 23 2.388 14.279 -0.009 494 2HB SER 23 1HB SER 23 3.517 13.780 1.269 495 HG SER 23 HG SER 23 5.219 14.687 -0.056 496 H ILE 24 H ILE 24 3.202 10.550 -1.765 497 HA ILE 24 HA ILE 24 0.912 9.592 -0.313 498 HB ILE 24 HB ILE 24 2.729 8.529 -2.469 499 1HG1 ILE 24 2HG1 ILE 24 1.174 10.240 -3.156 500 2HG1 ILE 24 1HG1 ILE 24 0.761 8.697 -3.903 501 1HG2 ILE 24 1HG2 ILE 24 0.453 6.938 -1.269 502 2HG2 ILE 24 3HG2 ILE 24 1.282 6.556 -2.797 503 3HG2 ILE 24 2HG2 ILE 24 2.177 6.515 -1.263 504 1HD1 ILE 24 1HD1 ILE 24 -0.676 9.947 -1.521 505 2HD1 ILE 24 3HD1 ILE 24 -1.259 9.901 -3.197 506 3HD1 ILE 24 2HD1 ILE 24 -1.089 8.391 -2.282 507 H ALA 25 H ALA 25 4.319 8.718 -0.421 508 HA ALA 25 HA ALA 25 4.499 6.546 1.277 509 1HB ALA 25 2HB ALA 25 6.416 7.569 0.091 510 2HB ALA 25 1HB ALA 25 6.340 8.985 1.163 511 3HB ALA 25 3HB ALA 25 6.779 7.393 1.826 512 H THR 26 H THR 26 4.283 9.961 2.160 513 HA THR 26 HA THR 26 4.560 9.771 4.964 514 HB THR 26 HB THR 26 2.903 11.761 3.348 515 HG1 THR 26 HG1 THR 26 5.642 11.801 4.158 516 1HG2 THR 26 1HG2 THR 26 4.158 12.048 6.117 517 2HG2 THR 26 3HG2 THR 26 3.324 13.332 5.211 518 3HG2 THR 26 2HG2 THR 26 2.417 11.913 5.777 519 H MET 27 H MET 27 1.613 9.855 2.972 520 HA MET 27 HA MET 27 -0.349 9.689 4.963 521 1HB MET 27 2HB MET 27 -0.418 8.407 2.193 522 2HB MET 27 1HB MET 27 -1.820 8.757 3.213 523 1HG MET 27 2HG MET 27 -1.360 11.175 3.054 524 2HG MET 27 1HG MET 27 0.081 10.848 2.072 525 1HE MET 27 2HE MET 27 -2.084 12.876 1.100 526 2HE MET 27 1HE MET 27 -0.664 12.409 0.133 527 3HE MET 27 3HE MET 27 -2.285 12.392 -0.601 528 H ILE 28 H ILE 28 1.083 7.057 3.096 529 HA ILE 28 HA ILE 28 -0.052 4.797 4.226 530 HB ILE 28 HB ILE 28 2.757 5.314 3.193 531 1HG1 ILE 28 2HG1 ILE 28 0.423 3.946 1.821 532 2HG1 ILE 28 1HG1 ILE 28 0.863 5.641 1.587 533 1HG2 ILE 28 1HG2 ILE 28 1.503 2.620 3.820 534 2HG2 ILE 28 3HG2 ILE 28 3.021 2.860 2.916 535 3HG2 ILE 28 2HG2 ILE 28 2.916 3.347 4.615 536 1HD1 ILE 28 2HD1 ILE 28 3.096 4.934 0.721 537 2HD1 ILE 28 1HD1 ILE 28 2.625 3.230 0.924 538 3HD1 ILE 28 3HD1 ILE 28 1.766 4.259 -0.241 539 H LYS 29 H LYS 29 2.755 6.624 5.348 540 HA LYS 29 HA LYS 29 3.790 4.901 7.279 541 1HB LYS 29 2HB LYS 29 4.674 7.170 6.349 542 2HB LYS 29 1HB LYS 29 3.724 7.923 7.626 543 1HG LYS 29 2HG LYS 29 6.009 5.951 8.000 544 2HG LYS 29 1HG LYS 29 6.079 7.687 8.259 545 1HD LYS 29 2HD LYS 29 4.435 5.722 9.910 546 2HD LYS 29 1HD LYS 29 5.972 6.440 10.377 547 1HE LYS 29 2HE LYS 29 3.367 7.973 9.939 548 2HE LYS 29 1HE LYS 29 4.119 7.582 11.499 549 1HZ LYS 29 2HZ LYS 29 6.034 8.860 10.876 550 2HZ LYS 29 1HZ LYS 29 5.339 9.233 9.371 551 3HZ LYS 29 3HZ LYS 29 4.630 9.814 10.804 552 H LYS 30 H LYS 30 1.559 7.620 7.792 553 HA LYS 30 HA LYS 30 1.059 7.346 10.515 554 1HB LYS 30 2HB LYS 30 -0.616 8.469 8.269 555 2HB LYS 30 1HB LYS 30 -1.221 8.439 9.929 556 1HG LYS 30 2HG LYS 30 -0.265 10.602 9.576 557 2HG LYS 30 1HG LYS 30 0.832 9.714 10.640 558 1HD LYS 30 2HD LYS 30 2.314 9.237 8.677 559 2HD LYS 30 1HD LYS 30 1.215 10.191 7.663 560 1HE LYS 30 2HE LYS 30 3.187 11.517 8.331 561 2HE LYS 30 1HE LYS 30 1.699 12.206 9.016 562 1HZ LYS 30 1HZ LYS 30 3.596 10.412 10.420 563 2HZ LYS 30 3HZ LYS 30 3.460 12.093 10.644 564 3HZ LYS 30 2HZ LYS 30 2.178 11.068 11.079 565 H LYS 31 H LYS 31 -0.622 5.760 7.835 566 HA LYS 31 HA LYS 31 -2.810 4.686 9.234 567 1HB LYS 31 2HB LYS 31 -1.360 3.452 6.856 568 2HB LYS 31 1HB LYS 31 -2.986 3.035 7.411 569 1HG LYS 31 2HG LYS 31 -2.081 5.707 6.279 570 2HG LYS 31 1HG LYS 31 -3.122 4.521 5.490 571 1HD LYS 31 2HD LYS 31 -4.851 4.877 7.250 572 2HD LYS 31 1HD LYS 31 -3.814 6.097 8.008 573 1HE LYS 31 2HE LYS 31 -5.043 6.269 5.219 574 2HE LYS 31 1HE LYS 31 -5.541 7.187 6.655 575 1HZ LYS 31 1HZ LYS 31 -2.872 7.311 5.372 576 2HZ LYS 31 3HZ LYS 31 -4.100 8.478 5.234 577 3HZ LYS 31 2HZ LYS 31 -3.366 8.189 6.738 578 H CYS 32 H CYS 32 0.315 3.110 8.535 579 HA CYS 32 HA CYS 32 -0.168 0.742 10.042 580 1HB CYS 32 2HB CYS 32 1.652 0.913 8.386 581 2HB CYS 32 1HB CYS 32 2.467 2.127 9.388 582 H ASP 33 H ASP 33 1.879 3.532 10.890 583 HA ASP 33 HA ASP 33 0.704 3.635 13.597 584 1HB ASP 33 2HB ASP 33 3.721 3.512 13.089 585 2HB ASP 33 1HB ASP 33 2.965 3.912 14.640 586 H LYS 34 H LYS 34 0.750 5.660 14.499 587 HA LYS 34 HA LYS 34 0.454 7.785 12.661 588 1HB LYS 34 2HB LYS 34 -0.667 7.480 14.931 589 2HB LYS 34 1HB LYS 34 0.854 7.951 15.687 590 1HG LYS 34 2HG LYS 34 -0.292 9.941 15.760 591 2HG LYS 34 1HG LYS 34 0.593 10.152 14.254 592 1HD LYS 34 2HD LYS 34 -2.341 9.420 14.579 593 2HD LYS 34 1HD LYS 34 -1.679 10.943 13.986 594 1HE LYS 34 2HE LYS 34 -2.431 9.873 12.033 595 2HE LYS 34 1HE LYS 34 -0.685 9.544 12.037 596 1HZ LYS 34 2HZ LYS 34 -1.148 7.399 13.044 597 2HZ LYS 34 1HZ LYS 34 -2.811 7.721 13.003 598 3HZ LYS 34 3HZ LYS 34 -1.941 7.567 11.552 No H/Q in entry = 598 Start of MODEL 12 Raw file had 604 H/Q atoms Start of MODEL 12 1 1H GLY 1 2H GLY 1 2.495 -18.553 1.197 2 2H GLY 1 1H GLY 1 0.972 -17.900 0.829 3 3H GLY 1 3H GLY 1 1.845 -18.741 -0.360 4 1HA GLY 1 2HA GLY 1 3.552 -17.067 -0.360 5 2HA GLY 1 1HA GLY 1 1.960 -16.384 -0.743 6 H VAL 2 H VAL 2 3.532 -14.549 -0.069 7 HA VAL 2 HA VAL 2 4.062 -13.991 2.658 8 HB VAL 2 HB VAL 2 5.173 -12.867 0.799 9 1HG1 VAL 2 2HG1 VAL 2 3.344 -12.560 -0.790 10 2HG1 VAL 2 1HG1 VAL 2 2.572 -11.370 0.286 11 3HG1 VAL 2 3HG1 VAL 2 4.147 -11.011 -0.450 12 1HG2 VAL 2 1HG2 VAL 2 5.277 -11.817 2.982 13 2HG2 VAL 2 3HG2 VAL 2 5.207 -10.569 1.717 14 3HG2 VAL 2 2HG2 VAL 2 3.759 -10.944 2.679 15 H ILE 3 H ILE 3 1.353 -13.043 0.591 16 HA ILE 3 HA ILE 3 -0.373 -12.738 2.975 17 HB ILE 3 HB ILE 3 -0.101 -10.711 0.721 18 1HG1 ILE 3 2HG1 ILE 3 0.478 -10.431 3.694 19 2HG1 ILE 3 1HG1 ILE 3 1.678 -10.505 2.397 20 1HG2 ILE 3 2HG2 ILE 3 -2.468 -10.965 1.330 21 2HG2 ILE 3 1HG2 ILE 3 -2.068 -10.731 3.045 22 3HG2 ILE 3 3HG2 ILE 3 -1.861 -9.396 1.886 23 1HD1 ILE 3 2HD1 ILE 3 0.836 -8.370 1.466 24 2HD1 ILE 3 1HD1 ILE 3 -0.371 -8.276 2.770 25 3HD1 ILE 3 3HD1 ILE 3 1.359 -8.190 3.154 26 HA PRO 4 HA PRO 4 -2.855 -15.158 0.095 27 1HB PRO 4 2HB PRO 4 -4.981 -15.674 1.696 28 2HB PRO 4 1HB PRO 4 -3.362 -16.351 2.077 29 1HG PRO 4 1HG PRO 4 -4.667 -13.821 3.170 30 2HG PRO 4 2HG PRO 4 -3.938 -15.179 4.088 31 1HD PRO 4 1HD PRO 4 -2.513 -12.911 3.518 32 2HD PRO 4 2HD PRO 4 -1.730 -14.528 3.545 33 H LYS 5 H LYS 5 -5.118 -15.183 -0.704 34 HA LYS 5 HA LYS 5 -5.672 -12.899 -2.169 35 1HB LYS 5 2HB LYS 5 -6.451 -15.161 -2.748 36 2HB LYS 5 1HB LYS 5 -7.548 -15.162 -1.361 37 1HG LYS 5 2HG LYS 5 -8.759 -13.198 -2.400 38 2HG LYS 5 1HG LYS 5 -7.713 -13.361 -3.819 39 1HD LYS 5 2HD LYS 5 -9.864 -14.442 -4.245 40 2HD LYS 5 1HD LYS 5 -8.587 -15.664 -4.184 41 1HE LYS 5 2HE LYS 5 -10.643 -16.408 -2.999 42 2HE LYS 5 1HE LYS 5 -9.265 -16.290 -1.885 43 1HZ LYS 5 2HZ LYS 5 -10.054 -14.118 -1.216 44 2HZ LYS 5 1HZ LYS 5 -11.374 -14.243 -2.278 45 3HZ LYS 5 3HZ LYS 5 -11.244 -15.302 -0.956 46 H LYS 6 H LYS 6 -7.565 -14.096 0.596 47 HA LYS 6 HA LYS 6 -9.616 -12.289 0.649 48 1HB LYS 6 2HB LYS 6 -9.532 -14.257 2.083 49 2HB LYS 6 1HB LYS 6 -8.163 -13.600 2.980 50 1HG LYS 6 2HG LYS 6 -10.050 -13.367 4.387 51 2HG LYS 6 1HG LYS 6 -9.681 -11.749 3.803 52 1HD LYS 6 2HD LYS 6 -11.872 -13.512 2.638 53 2HD LYS 6 1HD LYS 6 -12.135 -12.346 3.936 54 1HE LYS 6 2HE LYS 6 -11.375 -10.509 2.361 55 2HE LYS 6 1HE LYS 6 -11.331 -11.723 1.058 56 1HZ LYS 6 2HZ LYS 6 -13.627 -12.214 1.460 57 2HZ LYS 6 1HZ LYS 6 -13.692 -11.049 2.694 58 3HZ LYS 6 3HZ LYS 6 -13.411 -10.569 1.089 59 H ILE 7 H ILE 7 -6.504 -11.926 2.302 60 HA ILE 7 HA ILE 7 -6.943 -9.522 3.673 61 HB ILE 7 HB ILE 7 -4.387 -10.568 2.420 62 1HG1 ILE 7 2HG1 ILE 7 -5.389 -12.181 3.962 63 2HG1 ILE 7 1HG1 ILE 7 -3.858 -11.547 4.582 64 1HG2 ILE 7 1HG2 ILE 7 -4.717 -8.460 4.590 65 2HG2 ILE 7 3HG2 ILE 7 -3.174 -9.199 4.110 66 3HG2 ILE 7 2HG2 ILE 7 -4.082 -8.208 2.950 67 1HD1 ILE 7 1HD1 ILE 7 -6.646 -10.682 5.493 68 2HD1 ILE 7 3HD1 ILE 7 -5.541 -11.761 6.375 69 3HD1 ILE 7 2HD1 ILE 7 -5.103 -10.058 6.130 70 H TRP 8 H TRP 8 -5.649 -9.979 0.379 71 HA TRP 8 HA TRP 8 -5.096 -7.289 -0.207 72 1HB TRP 8 2HB TRP 8 -5.862 -9.539 -2.100 73 2HB TRP 8 1HB TRP 8 -5.270 -7.945 -2.621 74 HD1 TRP 8 1HD TRP 8 -3.936 -11.346 -1.515 75 HE1 TRP 8 1HE TRP 8 -1.450 -11.262 -1.065 76 HE3 TRP 8 3HE TRP 8 -3.331 -6.274 -1.649 77 HZ2 TRP 8 2HZ TRP 8 0.539 -9.260 -0.808 78 HZ3 TRP 8 3HZ TRP 8 -1.070 -5.323 -1.333 79 HH2 TRP 8 2HH TRP 8 0.859 -6.812 -0.920 80 H GLU 9 H GLU 9 -8.075 -9.107 -0.911 81 HA GLU 9 HA GLU 9 -9.498 -6.953 -2.078 82 1HB GLU 9 2HB GLU 9 -10.306 -9.588 -0.884 83 2HB GLU 9 1HB GLU 9 -11.555 -8.387 -1.253 84 1HG GLU 9 2HG GLU 9 -11.210 -9.961 -3.145 85 2HG GLU 9 1HG GLU 9 -10.839 -8.291 -3.603 86 H THR 10 H THR 10 -9.184 -7.916 1.295 87 HA THR 10 HA THR 10 -11.147 -6.161 2.391 88 HB THR 10 HB THR 10 -8.593 -7.271 3.638 89 HG1 THR 10 HG1 THR 10 -10.163 -8.821 2.881 90 1HG2 THR 10 1HG2 THR 10 -11.072 -6.118 5.004 91 2HG2 THR 10 3HG2 THR 10 -9.700 -6.906 5.821 92 3HG2 THR 10 2HG2 THR 10 -9.461 -5.364 4.968 93 H VAL 11 H VAL 11 -7.650 -5.793 1.960 94 HA VAL 11 HA VAL 11 -7.535 -3.119 3.021 95 HB VAL 11 HB VAL 11 -5.215 -3.119 2.386 96 1HG1 VAL 11 1HG1 VAL 11 -6.052 -5.783 3.586 97 2HG1 VAL 11 3HG1 VAL 11 -4.412 -5.108 3.635 98 3HG1 VAL 11 2HG1 VAL 11 -5.746 -4.258 4.444 99 1HG2 VAL 11 1HG2 VAL 11 -5.275 -4.144 0.175 100 2HG2 VAL 11 3HG2 VAL 11 -4.117 -4.999 1.218 101 3HG2 VAL 11 2HG2 VAL 11 -5.711 -5.711 0.893 102 H CYS 12 H CYS 12 -8.310 -4.363 -0.058 103 HA CYS 12 HA CYS 12 -7.267 -2.942 -2.046 104 1HB CYS 12 2HB CYS 12 -10.066 -3.842 -1.557 105 2HB CYS 12 1HB CYS 12 -9.820 -2.729 -2.895 106 HA PRO 13 HA PRO 13 -10.034 1.000 -1.829 107 1HB PRO 13 2HB PRO 13 -11.275 1.618 0.560 108 2HB PRO 13 1HB PRO 13 -12.045 0.636 -0.727 109 1HG PRO 13 1HG PRO 13 -10.534 -0.326 1.743 110 2HG PRO 13 2HG PRO 13 -12.151 -0.830 1.150 111 1HD PRO 13 1HD PRO 13 -9.991 -2.321 0.567 112 2HD PRO 13 2HD PRO 13 -11.231 -2.027 -0.696 113 H THR 14 H THR 14 -8.666 0.190 1.337 114 HA THR 14 HA THR 14 -7.679 2.721 2.098 115 HB THR 14 HB THR 14 -6.596 -0.055 2.779 116 HG1 THR 14 HG1 THR 14 -8.022 0.185 4.585 117 1HG2 THR 14 1HG2 THR 14 -6.331 2.572 4.313 118 2HG2 THR 14 3HG2 THR 14 -5.794 0.972 4.880 119 3HG2 THR 14 2HG2 THR 14 -5.019 1.718 3.469 120 H VAL 15 H VAL 15 -6.008 0.028 0.506 121 HA VAL 15 HA VAL 15 -3.505 1.394 0.175 122 HB VAL 15 HB VAL 15 -2.798 -0.526 -1.100 123 1HG1 VAL 15 2HG1 VAL 15 -2.757 -0.720 1.328 124 2HG1 VAL 15 1HG1 VAL 15 -4.429 -1.327 1.339 125 3HG1 VAL 15 3HG1 VAL 15 -3.135 -2.297 0.596 126 1HG2 VAL 15 1HG2 VAL 15 -4.776 -1.007 -2.463 127 2HG2 VAL 15 3HG2 VAL 15 -4.265 -2.454 -1.567 128 3HG2 VAL 15 2HG2 VAL 15 -5.671 -1.519 -1.011 129 H GLU 16 H GLU 16 -6.364 1.194 -1.739 130 HA GLU 16 HA GLU 16 -5.576 1.281 -4.362 131 1HB GLU 16 2HB GLU 16 -7.897 1.134 -3.673 132 2HB GLU 16 1HB GLU 16 -7.877 2.786 -3.052 133 1HG GLU 16 2HG GLU 16 -7.492 3.621 -5.388 134 2HG GLU 16 1HG GLU 16 -7.578 1.944 -5.973 135 HA PRO 17 HA PRO 17 -5.384 6.123 -4.553 136 1HB PRO 17 2HB PRO 17 -4.787 7.477 -2.216 137 2HB PRO 17 1HB PRO 17 -6.460 7.154 -2.773 138 1HG PRO 17 1HG PRO 17 -4.768 5.534 -0.813 139 2HG PRO 17 2HG PRO 17 -6.443 6.151 -0.607 140 1HD PRO 17 1HD PRO 17 -6.066 3.620 -1.394 141 2HD PRO 17 2HD PRO 17 -7.330 4.609 -2.200 142 H TRP 18 H TRP 18 -3.347 4.699 -2.016 143 HA TRP 18 HA TRP 18 -1.009 6.242 -2.597 144 1HB TRP 18 2HB TRP 18 -1.111 3.533 -1.204 145 2HB TRP 18 1HB TRP 18 0.174 4.754 -1.086 146 HD1 TRP 18 1HD TRP 18 -1.540 7.444 -0.492 147 HE1 TRP 18 1HE TRP 18 -2.784 7.737 1.680 148 HE3 TRP 18 3HE TRP 18 -1.880 2.521 0.832 149 HZ2 TRP 18 2HZ TRP 18 -3.778 6.064 3.739 150 HZ3 TRP 18 3HZ TRP 18 -2.964 1.921 2.972 151 HH2 TRP 18 2HH TRP 18 -3.921 3.687 4.417 152 H ALA 19 H ALA 19 -1.704 2.813 -3.182 153 HA ALA 19 HA ALA 19 0.518 2.065 -4.663 154 1HB ALA 19 1HB ALA 19 -2.370 1.127 -4.995 155 2HB ALA 19 3HB ALA 19 -0.930 0.267 -5.598 156 3HB ALA 19 2HB ALA 19 -1.178 0.473 -3.849 157 H LYS 20 H LYS 20 -2.513 3.428 -5.857 158 HA LYS 20 HA LYS 20 -2.011 3.525 -8.620 159 1HB LYS 20 2HB LYS 20 -4.188 4.043 -7.592 160 2HB LYS 20 1HB LYS 20 -3.515 5.491 -6.830 161 1HG LYS 20 2HG LYS 20 -3.105 6.470 -9.088 162 2HG LYS 20 1HG LYS 20 -3.813 5.024 -9.829 163 1HD LYS 20 2HD LYS 20 -5.974 5.507 -8.718 164 2HD LYS 20 1HD LYS 20 -5.264 6.938 -7.947 165 1HE LYS 20 2HE LYS 20 -4.882 7.955 -10.186 166 2HE LYS 20 1HE LYS 20 -5.603 6.523 -10.956 167 1HZ LYS 20 1HZ LYS 20 -6.951 8.326 -9.028 168 2HZ LYS 20 3HZ LYS 20 -7.198 8.300 -10.709 169 3HZ LYS 20 2HZ LYS 20 -7.640 6.959 -9.764 170 H LYS 21 H LYS 21 -1.450 6.038 -6.177 171 HA LYS 21 HA LYS 21 0.268 7.620 -7.961 172 1HB LYS 21 2HB LYS 21 -0.633 8.033 -5.078 173 2HB LYS 21 1HB LYS 21 0.306 9.197 -6.028 174 1HG LYS 21 2HG LYS 21 -1.547 9.420 -7.636 175 2HG LYS 21 1HG LYS 21 -2.483 8.201 -6.756 176 1HD LYS 21 2HD LYS 21 -3.281 10.444 -6.199 177 2HD LYS 21 1HD LYS 21 -2.569 9.677 -4.774 178 1HE LYS 21 2HE LYS 21 -0.469 10.993 -5.129 179 2HE LYS 21 1HE LYS 21 -1.215 11.772 -6.546 180 1HZ LYS 21 2HZ LYS 21 -2.947 12.616 -5.113 181 2HZ LYS 21 1HZ LYS 21 -2.235 11.870 -3.764 182 3HZ LYS 21 3HZ LYS 21 -1.418 13.121 -4.571 183 H CYS 22 H CYS 22 1.452 5.259 -7.699 184 HA CYS 22 HA CYS 22 3.947 5.896 -6.310 185 1HB CYS 22 2HB CYS 22 2.439 4.708 -4.624 186 2HB CYS 22 1HB CYS 22 2.503 3.280 -5.672 187 H SER 23 H SER 23 5.540 4.077 -6.651 188 HA SER 23 HA SER 23 5.213 2.572 -9.169 189 1HB SER 23 2HB SER 23 7.345 4.722 -8.722 190 2HB SER 23 1HB SER 23 7.333 3.578 -10.084 191 HG SER 23 HG SER 23 5.267 5.459 -9.473 192 H GLY 24 H GLY 24 7.512 1.614 -9.689 193 1HA GLY 24 2HA GLY 24 9.342 0.294 -9.012 194 2HA GLY 24 1HA GLY 24 8.918 0.592 -7.319 195 H ASP 25 H ASP 25 9.596 -1.781 -7.647 196 HA ASP 25 HA ASP 25 7.930 -3.721 -8.836 197 1HB ASP 25 2HB ASP 25 9.871 -3.959 -6.492 198 2HB ASP 25 1HB ASP 25 9.127 -5.341 -7.318 199 H ILE 26 H ILE 26 8.058 -2.588 -5.481 200 HA ILE 26 HA ILE 26 6.153 -4.394 -4.398 201 HB ILE 26 HB ILE 26 6.777 -1.588 -3.419 202 1HG1 ILE 26 2HG1 ILE 26 8.891 -2.767 -3.702 203 2HG1 ILE 26 1HG1 ILE 26 8.516 -2.550 -1.993 204 1HG2 ILE 26 1HG2 ILE 26 5.737 -4.049 -1.952 205 2HG2 ILE 26 3HG2 ILE 26 6.182 -2.509 -1.188 206 3HG2 ILE 26 2HG2 ILE 26 4.820 -2.574 -2.325 207 1HD1 ILE 26 1HD1 ILE 26 8.142 -5.136 -3.579 208 2HD1 ILE 26 3HD1 ILE 26 9.448 -4.798 -2.421 209 3HD1 ILE 26 2HD1 ILE 26 7.768 -4.922 -1.851 210 H ALA 27 H ALA 27 5.793 -1.051 -5.560 211 HA ALA 27 HA ALA 27 3.059 -0.646 -5.087 212 1HB ALA 27 2HB ALA 27 4.579 1.144 -5.856 213 2HB ALA 27 1HB ALA 27 4.737 0.350 -7.440 214 3HB ALA 27 3HB ALA 27 3.169 1.018 -6.932 215 H THR 28 H THR 28 4.653 -2.036 -7.922 216 HA THR 28 HA THR 28 2.392 -2.563 -9.531 217 HB THR 28 HB THR 28 5.047 -4.059 -9.361 218 HG1 THR 28 HG1 THR 28 5.581 -2.620 -11.090 219 1HG2 THR 28 1HG2 THR 28 3.031 -3.954 -11.653 220 2HG2 THR 28 3HG2 THR 28 4.640 -4.714 -11.710 221 3HG2 THR 28 2HG2 THR 28 3.382 -5.378 -10.645 222 H TYR 29 H TYR 29 4.006 -4.567 -7.094 223 HA TYR 29 HA TYR 29 2.559 -6.967 -7.455 224 1HB TYR 29 2HB TYR 29 4.603 -6.972 -6.177 225 2HB TYR 29 1HB TYR 29 3.960 -5.804 -5.018 226 HD1 TYR 29 1HD TYR 29 2.900 -9.136 -6.447 227 HD2 TYR 29 2HD TYR 29 3.396 -6.684 -2.957 228 HE1 TYR 29 1HE TYR 29 2.035 -10.969 -5.032 229 HE2 TYR 29 2HE TYR 29 2.549 -8.524 -1.544 230 HH TYR 29 HH TYR 29 1.448 -11.609 -2.966 231 H ILE 30 H ILE 30 2.083 -4.456 -4.982 232 HA ILE 30 HA ILE 30 -0.243 -5.393 -3.764 233 HB ILE 30 HB ILE 30 0.738 -2.559 -4.273 234 1HG1 ILE 30 2HG1 ILE 30 0.953 -4.244 -1.751 235 2HG1 ILE 30 1HG1 ILE 30 2.230 -4.134 -2.968 236 1HG2 ILE 30 1HG2 ILE 30 -1.427 -3.444 -2.317 237 2HG2 ILE 30 3HG2 ILE 30 -0.704 -1.820 -2.390 238 3HG2 ILE 30 2HG2 ILE 30 -1.657 -2.426 -3.756 239 1HD1 ILE 30 1HD1 ILE 30 1.115 -1.788 -1.357 240 2HD1 ILE 30 3HD1 ILE 30 2.675 -2.597 -1.084 241 3HD1 ILE 30 2HD1 ILE 30 2.396 -1.693 -2.587 242 H LYS 31 H LYS 31 0.091 -3.269 -6.559 243 HA LYS 31 HA LYS 31 -2.607 -2.651 -7.075 244 1HB LYS 31 2HB LYS 31 -0.442 -1.690 -8.124 245 2HB LYS 31 1HB LYS 31 -0.458 -3.092 -9.197 246 1HG LYS 31 2HG LYS 31 -1.535 -1.568 -10.538 247 2HG LYS 31 1HG LYS 31 -2.935 -2.267 -9.722 248 1HD LYS 31 2HD LYS 31 -1.546 0.349 -8.998 249 2HD LYS 31 1HD LYS 31 -3.095 0.188 -9.831 250 1HE LYS 31 2HE LYS 31 -4.082 -0.844 -7.782 251 2HE LYS 31 1HE LYS 31 -2.521 -0.635 -6.948 252 1HZ LYS 31 1HZ LYS 31 -4.153 1.536 -8.121 253 2HZ LYS 31 3HZ LYS 31 -4.025 1.167 -6.467 254 3HZ LYS 31 2HZ LYS 31 -2.667 1.720 -7.323 255 H ARG 32 H ARG 32 -0.615 -5.347 -8.187 256 HA ARG 32 HA ARG 32 -2.509 -6.583 -9.928 257 1HB ARG 32 2HB ARG 32 -0.090 -7.038 -10.029 258 2HB ARG 32 1HB ARG 32 -0.134 -7.758 -8.414 259 1HG ARG 32 2HG ARG 32 -1.691 -9.520 -9.271 260 2HG ARG 32 1HG ARG 32 -1.542 -8.827 -10.897 261 1HD ARG 32 2HD ARG 32 0.894 -9.320 -10.879 262 2HD ARG 32 1HD ARG 32 0.743 -9.993 -9.237 263 HE ARG 32 HE ARG 32 -1.099 -11.262 -11.044 264 1HH1 ARG 32 2HH2 ARG 32 2.298 -11.143 -10.154 265 2HH1 ARG 32 1HH2 ARG 32 2.607 -12.769 -10.664 266 1HH2 ARG 32 2HH1 ARG 32 -0.677 -13.391 -11.694 267 2HH2 ARG 32 1HH1 ARG 32 0.920 -14.042 -11.538 268 H GLU 33 H GLU 33 -1.641 -7.209 -6.538 269 HA GLU 33 HA GLU 33 -3.146 -9.580 -6.199 270 1HB GLU 33 2HB GLU 33 -2.283 -7.515 -4.131 271 2HB GLU 33 1HB GLU 33 -2.896 -9.142 -3.786 272 1HG GLU 33 2HG GLU 33 -0.355 -8.619 -5.368 273 2HG GLU 33 1HG GLU 33 -0.392 -8.931 -3.627 274 H CYS 34 H CYS 34 -3.959 -6.268 -5.139 275 HA CYS 34 HA CYS 34 -6.666 -6.868 -4.420 276 1HB CYS 34 2HB CYS 34 -5.707 -4.885 -3.491 277 2HB CYS 34 1HB CYS 34 -5.238 -4.266 -5.088 278 H GLY 35 H GLY 35 -5.348 -5.125 -7.218 279 1HA GLY 35 2HA GLY 35 -7.827 -4.654 -8.512 280 2HA GLY 35 1HA GLY 35 -6.231 -4.488 -9.254 281 H LYS 36 H LYS 36 -5.176 -6.701 -9.695 282 HA LYS 36 HA LYS 36 -6.880 -8.187 -11.514 283 1HB LYS 36 2HB LYS 36 -4.404 -7.551 -11.822 284 2HB LYS 36 1HB LYS 36 -4.022 -8.862 -10.715 285 1HG LYS 36 2HG LYS 36 -5.606 -9.221 -13.291 286 2HG LYS 36 1HG LYS 36 -3.854 -9.361 -13.211 287 1HD LYS 36 2HD LYS 36 -5.718 -11.162 -11.610 288 2HD LYS 36 1HD LYS 36 -5.194 -11.521 -13.248 289 1HE LYS 36 2HE LYS 36 -3.797 -12.759 -11.703 290 2HE LYS 36 1HE LYS 36 -2.810 -11.515 -12.496 291 1HZ LYS 36 1HZ LYS 36 -4.010 -11.320 -9.796 292 2HZ LYS 36 3HZ LYS 36 -2.378 -11.634 -10.148 293 3HZ LYS 36 2HZ LYS 36 -3.057 -10.134 -10.554 294 H LEU 37 H LEU 37 -8.403 -8.862 -9.934 295 HA LEU 37 HA LEU 37 -8.098 -11.533 -9.015 296 1HB LEU 37 2HB LEU 37 -6.747 -10.234 -7.265 297 2HB LEU 37 1HB LEU 37 -8.251 -9.479 -6.763 298 HG LEU 37 HG LEU 37 -7.626 -11.292 -5.282 299 1HD1 LEU 37 2HD1 LEU 37 -10.042 -10.941 -5.554 300 2HD1 LEU 37 1HD1 LEU 37 -10.076 -12.120 -6.888 301 3HD1 LEU 37 3HD1 LEU 37 -9.671 -12.651 -5.246 302 1HD2 LEU 37 1HD2 LEU 37 -6.290 -12.665 -6.768 303 2HD2 LEU 37 3HD2 LEU 37 -7.555 -13.656 -6.010 304 3HD2 LEU 37 2HD2 LEU 37 -7.732 -13.131 -7.698 305 1H TRP 1 1H TRP 1 -11.688 -1.533 8.749 306 2H TRP 1 3H TRP 1 -13.022 -1.508 7.698 307 3H TRP 1 2H TRP 1 -13.233 -1.938 9.329 308 HA TRP 1 HA TRP 1 -13.318 -3.860 7.984 309 1HB TRP 1 2HB TRP 1 -11.075 -4.533 6.825 310 2HB TRP 1 1HB TRP 1 -12.205 -3.440 6.010 311 HD1 TRP 1 1HD TRP 1 -11.545 -0.569 6.572 312 HE1 TRP 1 1HE TRP 1 -9.283 0.505 6.325 313 HE3 TRP 1 3HE TRP 1 -8.669 -4.786 6.949 314 HZ2 TRP 1 2HZ TRP 1 -6.587 -0.336 6.266 315 HZ3 TRP 1 3HZ TRP 1 -6.211 -4.573 6.747 316 HH2 TRP 1 2HH TRP 1 -5.183 -2.359 6.360 317 H SER 2 H SER 2 -9.970 -3.196 9.078 318 HA SER 2 HA SER 2 -10.355 -4.453 11.634 319 1HB SER 2 2HB SER 2 -10.428 -6.512 10.246 320 2HB SER 2 1HB SER 2 -8.880 -6.073 9.502 321 HG SER 2 HG SER 2 -8.642 -7.569 11.270 322 H THR 3 H THR 3 -8.638 -4.376 12.954 323 HA THR 3 HA THR 3 -6.434 -2.581 12.329 324 HB THR 3 HB THR 3 -7.095 -4.206 14.825 325 HG1 THR 3 HG1 THR 3 -7.816 -2.125 15.557 326 1HG2 THR 3 1HG2 THR 3 -5.106 -1.910 14.495 327 2HG2 THR 3 3HG2 THR 3 -5.560 -2.683 16.033 328 3HG2 THR 3 2HG2 THR 3 -4.684 -3.613 14.796 329 H ILE 4 H ILE 4 -6.803 -5.983 13.263 330 HA ILE 4 HA ILE 4 -4.083 -6.729 13.273 331 HB ILE 4 HB ILE 4 -6.629 -8.314 12.850 332 1HG1 ILE 4 2HG1 ILE 4 -6.124 -9.229 15.118 333 2HG1 ILE 4 1HG1 ILE 4 -4.766 -8.110 15.237 334 1HG2 ILE 4 1HG2 ILE 4 -3.830 -9.471 13.150 335 2HG2 ILE 4 3HG2 ILE 4 -5.344 -10.398 13.239 336 3HG2 ILE 4 2HG2 ILE 4 -4.887 -9.599 11.723 337 1HD1 ILE 4 1HD1 ILE 4 -7.695 -7.294 14.971 338 2HD1 ILE 4 3HD1 ILE 4 -6.747 -7.301 16.475 339 3HD1 ILE 4 2HD1 ILE 4 -6.315 -6.184 15.170 340 H VAL 5 H VAL 5 -6.514 -7.115 10.706 341 HA VAL 5 HA VAL 5 -4.869 -8.193 8.690 342 HB VAL 5 HB VAL 5 -7.228 -6.298 8.369 343 1HG1 VAL 5 2HG1 VAL 5 -5.976 -6.508 6.255 344 2HG1 VAL 5 1HG1 VAL 5 -6.052 -8.277 6.376 345 3HG1 VAL 5 3HG1 VAL 5 -7.542 -7.339 6.143 346 1HG2 VAL 5 1HG2 VAL 5 -7.850 -8.267 9.718 347 2HG2 VAL 5 3HG2 VAL 5 -8.607 -8.346 8.114 348 3HG2 VAL 5 2HG2 VAL 5 -7.181 -9.346 8.477 349 H LYS 6 H LYS 6 -5.491 -4.828 9.590 350 HA LYS 6 HA LYS 6 -4.065 -3.563 7.505 351 1HB LYS 6 2HB LYS 6 -5.630 -2.399 9.080 352 2HB LYS 6 1HB LYS 6 -4.402 -2.530 10.350 353 1HG LYS 6 2HG LYS 6 -2.838 -1.176 9.060 354 2HG LYS 6 1HG LYS 6 -3.944 -1.141 7.679 355 1HD LYS 6 2HD LYS 6 -5.602 0.106 9.093 356 2HD LYS 6 1HD LYS 6 -4.421 0.122 10.415 357 1HE LYS 6 2HE LYS 6 -4.374 2.267 9.203 358 2HE LYS 6 1HE LYS 6 -2.835 1.399 8.977 359 1HZ LYS 6 2HZ LYS 6 -3.646 0.591 6.868 360 2HZ LYS 6 1HZ LYS 6 -5.110 1.423 7.079 361 3HZ LYS 6 3HZ LYS 6 -3.659 2.289 6.908 362 H LEU 7 H LEU 7 -2.955 -4.699 10.673 363 HA LEU 7 HA LEU 7 -0.288 -3.756 10.548 364 1HB LEU 7 2HB LEU 7 -1.418 -6.235 11.917 365 2HB LEU 7 1HB LEU 7 0.207 -5.595 12.181 366 HG LEU 7 HG LEU 7 -2.368 -4.082 12.747 367 1HD1 LEU 7 2HD1 LEU 7 -2.132 -5.971 14.287 368 2HD1 LEU 7 1HD1 LEU 7 -0.474 -5.468 14.684 369 3HD1 LEU 7 3HD1 LEU 7 -1.850 -4.438 15.142 370 1HD2 LEU 7 2HD2 LEU 7 0.512 -3.359 13.417 371 2HD2 LEU 7 1HD2 LEU 7 -0.533 -2.544 12.229 372 3HD2 LEU 7 3HD2 LEU 7 -0.933 -2.474 13.958 373 H THR 8 H THR 8 -1.776 -6.683 9.284 374 HA THR 8 HA THR 8 0.560 -8.101 8.526 375 HB THR 8 HB THR 8 -2.203 -8.156 7.228 376 HG1 THR 8 HG1 THR 8 -2.217 -8.570 9.498 377 1HG2 THR 8 1HG2 THR 8 -0.014 -10.281 7.265 378 2HG2 THR 8 3HG2 THR 8 -1.648 -10.476 6.593 379 3HG2 THR 8 2HG2 THR 8 -0.514 -9.329 5.847 380 H ILE 9 H ILE 9 -1.547 -5.961 6.623 381 HA ILE 9 HA ILE 9 0.024 -6.149 4.224 382 HB ILE 9 HB ILE 9 -2.372 -5.754 4.161 383 1HG1 ILE 9 2HG1 ILE 9 -2.478 -3.912 2.516 384 2HG1 ILE 9 1HG1 ILE 9 -0.841 -3.424 2.963 385 1HG2 ILE 9 1HG2 ILE 9 -1.822 -3.036 5.411 386 2HG2 ILE 9 3HG2 ILE 9 -3.372 -3.551 4.717 387 3HG2 ILE 9 2HG2 ILE 9 -2.717 -4.393 6.137 388 1HD1 ILE 9 1HD1 ILE 9 -1.619 -6.111 1.736 389 2HD1 ILE 9 3HD1 ILE 9 -0.832 -4.756 0.889 390 3HD1 ILE 9 2HD1 ILE 9 0.035 -5.617 2.176 391 H CYS 10 H CYS 10 -0.058 -3.904 6.885 392 HA CYS 10 HA CYS 10 0.943 -1.558 5.918 393 1HB CYS 10 2HB CYS 10 1.153 -2.913 8.571 394 2HB CYS 10 1HB CYS 10 2.165 -1.488 8.294 395 HA PRO 11 HA PRO 11 5.626 -2.810 6.538 396 1HB PRO 11 2HB PRO 11 6.153 -5.491 5.971 397 2HB PRO 11 1HB PRO 11 5.984 -4.815 7.621 398 1HG PRO 11 1HG PRO 11 3.868 -6.169 5.893 399 2HG PRO 11 2HG PRO 11 4.290 -6.484 7.612 400 1HD PRO 11 1HD PRO 11 2.193 -4.928 7.060 401 2HD PRO 11 2HD PRO 11 3.339 -4.399 8.337 402 H THR 12 H THR 12 3.735 -4.816 4.295 403 HA THR 12 HA THR 12 5.368 -4.595 1.996 404 HB THR 12 HB THR 12 2.318 -4.784 2.063 405 HG1 THR 12 HG1 THR 12 2.748 -7.059 2.064 406 1HG2 THR 12 1HG2 THR 12 4.336 -5.750 -0.013 407 2HG2 THR 12 3HG2 THR 12 2.579 -6.012 -0.064 408 3HG2 THR 12 2HG2 THR 12 3.236 -4.368 -0.204 409 H LEU 13 H LEU 13 2.719 -2.559 3.175 410 HA LEU 13 HA LEU 13 2.614 -0.704 1.031 411 1HB LEU 13 2HB LEU 13 1.945 -0.188 3.959 412 2HB LEU 13 1HB LEU 13 1.427 0.777 2.575 413 HG LEU 13 HG LEU 13 0.646 -2.087 3.165 414 1HD1 LEU 13 2HD1 LEU 13 -0.484 -0.512 4.644 415 2HD1 LEU 13 1HD1 LEU 13 -1.002 0.466 3.252 416 3HD1 LEU 13 3HD1 LEU 13 -1.641 -1.178 3.471 417 1HD2 LEU 13 2HD2 LEU 13 -0.208 -0.338 0.825 418 2HD2 LEU 13 1HD2 LEU 13 0.802 -1.802 0.745 419 3HD2 LEU 13 3HD2 LEU 13 -0.897 -1.927 1.233 420 H LYS 14 H LYS 14 4.620 -0.783 3.930 421 HA LYS 14 HA LYS 14 5.786 1.815 3.666 422 1HB LYS 14 2HB LYS 14 6.826 -0.717 5.004 423 2HB LYS 14 1HB LYS 14 7.621 0.856 5.117 424 1HG LYS 14 2HG LYS 14 4.793 0.225 6.079 425 2HG LYS 14 1HG LYS 14 6.223 0.355 7.109 426 1HD LYS 14 2HD LYS 14 5.042 2.613 5.432 427 2HD LYS 14 1HD LYS 14 4.801 2.396 7.169 428 1HE LYS 14 2HE LYS 14 7.239 2.713 7.548 429 2HE LYS 14 1HE LYS 14 7.480 2.920 5.796 430 1HZ LYS 14 1HZ LYS 14 5.762 4.608 7.520 431 2HZ LYS 14 3HZ LYS 14 7.293 5.029 6.922 432 3HZ LYS 14 2HZ LYS 14 5.997 4.801 5.849 433 H SER 15 H SER 15 6.806 -1.387 2.565 434 HA SER 15 HA SER 15 9.229 -0.702 1.291 435 1HB SER 15 2HB SER 15 7.211 -2.866 0.519 436 2HB SER 15 1HB SER 15 8.907 -2.783 -0.013 437 HG SER 15 HG SER 15 8.022 -2.973 2.697 438 H MET 16 H MET 16 5.906 -0.659 0.114 439 HA MET 16 HA MET 16 6.357 0.207 -2.558 440 1HB MET 16 2HB MET 16 4.207 -0.714 -1.762 441 2HB MET 16 1HB MET 16 3.988 0.672 -0.693 442 1HG MET 16 2HG MET 16 3.869 2.179 -2.644 443 2HG MET 16 1HG MET 16 4.110 0.803 -3.733 444 1HE MET 16 1HE MET 16 1.700 2.644 -1.226 445 2HE MET 16 3HE MET 16 0.335 1.509 -1.103 446 3HE MET 16 2HE MET 16 1.913 1.080 -0.405 447 H ALA 17 H ALA 17 5.797 1.947 0.447 448 HA ALA 17 HA ALA 17 5.379 4.562 -0.424 449 1HB ALA 17 2HB ALA 17 5.047 3.828 1.909 450 2HB ALA 17 1HB ALA 17 6.800 3.641 2.113 451 3HB ALA 17 3HB ALA 17 6.112 5.248 1.838 452 H LYS 18 H LYS 18 8.385 2.835 0.060 453 HA LYS 18 HA LYS 18 10.322 4.801 0.128 454 1HB LYS 18 2HB LYS 18 10.517 2.231 -1.501 455 2HB LYS 18 1HB LYS 18 11.861 3.163 -0.830 456 1HG LYS 18 2HG LYS 18 9.769 1.598 0.732 457 2HG LYS 18 1HG LYS 18 11.468 1.169 0.515 458 1HD LYS 18 2HD LYS 18 12.145 3.178 1.805 459 2HD LYS 18 1HD LYS 18 10.439 3.612 2.023 460 1HE LYS 18 2HE LYS 18 10.058 1.487 3.267 461 2HE LYS 18 1HE LYS 18 11.775 1.070 3.065 462 1HZ LYS 18 2HZ LYS 18 12.360 3.074 4.247 463 2HZ LYS 18 1HZ LYS 18 10.720 3.472 4.439 464 3HZ LYS 18 3HZ LYS 18 11.351 2.087 5.194 465 H LYS 19 H LYS 19 8.968 3.314 -2.815 466 HA LYS 19 HA LYS 19 10.039 5.587 -4.431 467 1HB LYS 19 2HB LYS 19 10.964 3.286 -4.885 468 2HB LYS 19 1HB LYS 19 9.339 2.772 -5.356 469 1HG LYS 19 2HG LYS 19 9.349 4.450 -7.204 470 2HG LYS 19 1HG LYS 19 10.970 4.967 -6.710 471 1HD LYS 19 2HD LYS 19 11.873 2.752 -7.242 472 2HD LYS 19 1HD LYS 19 10.251 2.147 -7.617 473 1HE LYS 19 2HE LYS 19 10.093 3.774 -9.507 474 2HE LYS 19 1HE LYS 19 11.743 4.335 -9.142 475 1HZ LYS 19 1HZ LYS 19 10.964 1.569 -9.867 476 2HZ LYS 19 3HZ LYS 19 11.727 2.691 -10.889 477 3HZ LYS 19 2HZ LYS 19 12.539 2.101 -9.519 478 H CYS 20 H CYS 20 7.728 6.119 -3.117 479 HA CYS 20 HA CYS 20 5.654 6.009 -5.250 480 1HB CYS 20 2HB CYS 20 5.423 6.895 -2.352 481 2HB CYS 20 1HB CYS 20 4.111 6.937 -3.537 482 H GLU 21 H GLU 21 4.495 7.886 -5.781 483 HA GLU 21 HA GLU 21 6.154 10.326 -5.899 484 1HB GLU 21 2HB GLU 21 3.494 9.667 -7.238 485 2HB GLU 21 1HB GLU 21 4.465 11.112 -7.526 486 1HG GLU 21 2HG GLU 21 4.948 9.668 -9.358 487 2HG GLU 21 1HG GLU 21 6.357 9.547 -8.289 488 H GLY 22 H GLY 22 5.229 12.397 -5.413 489 1HA GLY 22 2HA GLY 22 4.231 13.919 -3.978 490 2HA GLY 22 1HA GLY 22 2.812 12.859 -4.010 491 H SER 23 H SER 23 2.755 13.790 -1.763 492 HA SER 23 HA SER 23 4.465 12.498 0.231 493 1HB SER 23 2HB SER 23 3.043 13.695 1.868 494 2HB SER 23 1HB SER 23 3.655 14.788 0.609 495 HG SER 23 HG SER 23 1.060 13.578 0.647 496 H ILE 24 H ILE 24 3.083 10.698 -1.481 497 HA ILE 24 HA ILE 24 0.856 9.464 -0.164 498 HB ILE 24 HB ILE 24 2.832 8.564 -2.272 499 1HG1 ILE 24 2HG1 ILE 24 1.279 10.316 -2.967 500 2HG1 ILE 24 1HG1 ILE 24 0.978 8.808 -3.831 501 1HG2 ILE 24 1HG2 ILE 24 0.458 6.964 -1.277 502 2HG2 ILE 24 3HG2 ILE 24 1.392 6.610 -2.754 503 3HG2 ILE 24 2HG2 ILE 24 2.174 6.513 -1.160 504 1HD1 ILE 24 1HD1 ILE 24 -0.665 9.869 -1.480 505 2HD1 ILE 24 3HD1 ILE 24 -1.136 9.919 -3.189 506 3HD1 ILE 24 2HD1 ILE 24 -0.979 8.355 -2.360 507 H ALA 25 H ALA 25 4.324 8.798 -0.234 508 HA ALA 25 HA ALA 25 4.536 6.565 1.401 509 1HB ALA 25 2HB ALA 25 6.448 7.630 0.241 510 2HB ALA 25 1HB ALA 25 6.349 9.025 1.336 511 3HB ALA 25 3HB ALA 25 6.805 7.427 1.973 512 H THR 26 H THR 26 4.273 9.956 2.350 513 HA THR 26 HA THR 26 4.516 9.747 5.144 514 HB THR 26 HB THR 26 2.744 11.664 3.560 515 HG1 THR 26 HG1 THR 26 4.643 12.987 3.628 516 1HG2 THR 26 1HG2 THR 26 4.022 11.989 6.312 517 2HG2 THR 26 3HG2 THR 26 3.110 13.236 5.429 518 3HG2 THR 26 2HG2 THR 26 2.285 11.766 5.993 519 H MET 27 H MET 27 1.625 9.577 3.094 520 HA MET 27 HA MET 27 -0.334 9.226 5.089 521 1HB MET 27 2HB MET 27 -0.313 8.172 2.230 522 2HB MET 27 1HB MET 27 -1.724 8.218 3.291 523 1HG MET 27 2HG MET 27 -0.147 10.642 2.334 524 2HG MET 27 1HG MET 27 -1.708 10.109 1.698 525 1HE MET 27 2HE MET 27 -3.986 10.177 3.061 526 2HE MET 27 1HE MET 27 -3.256 9.188 4.347 527 3HE MET 27 3HE MET 27 -4.112 10.691 4.761 528 H ILE 28 H ILE 28 1.652 6.809 3.412 529 HA ILE 28 HA ILE 28 0.429 4.453 4.373 530 HB ILE 28 HB ILE 28 3.392 4.942 3.865 531 1HG1 ILE 28 2HG1 ILE 28 2.163 5.476 1.851 532 2HG1 ILE 28 1HG1 ILE 28 3.032 3.955 1.636 533 1HG2 ILE 28 2HG2 ILE 28 3.055 2.907 5.175 534 2HG2 ILE 28 1HG2 ILE 28 1.856 2.321 4.005 535 3HG2 ILE 28 3HG2 ILE 28 3.560 2.503 3.522 536 1HD1 ILE 28 2HD1 ILE 28 0.934 2.686 2.028 537 2HD1 ILE 28 1HD1 ILE 28 0.060 4.221 2.244 538 3HD1 ILE 28 3HD1 ILE 28 0.776 3.815 0.666 539 H LYS 29 H LYS 29 3.203 6.227 5.691 540 HA LYS 29 HA LYS 29 3.656 4.728 8.026 541 1HB LYS 29 2HB LYS 29 5.108 6.585 6.998 542 2HB LYS 29 1HB LYS 29 4.016 7.744 7.763 543 1HG LYS 29 2HG LYS 29 4.525 6.440 9.972 544 2HG LYS 29 1HG LYS 29 5.877 5.739 9.083 545 1HD LYS 29 2HD LYS 29 6.692 7.623 10.368 546 2HD LYS 29 1HD LYS 29 6.759 8.038 8.648 547 1HE LYS 29 2HE LYS 29 5.914 9.929 10.037 548 2HE LYS 29 1HE LYS 29 4.699 9.390 8.859 549 1HZ LYS 29 1HZ LYS 29 4.827 8.600 11.714 550 2HZ LYS 29 3HZ LYS 29 3.743 9.718 11.035 551 3HZ LYS 29 2HZ LYS 29 3.665 8.081 10.590 552 H LYS 30 H LYS 30 1.575 7.500 7.438 553 HA LYS 30 HA LYS 30 0.831 8.228 10.045 554 1HB LYS 30 2HB LYS 30 0.510 9.596 8.032 555 2HB LYS 30 1HB LYS 30 -0.689 8.460 7.419 556 1HG LYS 30 2HG LYS 30 -1.037 10.050 9.986 557 2HG LYS 30 1HG LYS 30 -1.613 10.589 8.401 558 1HD LYS 30 2HD LYS 30 -2.948 8.382 8.311 559 2HD LYS 30 1HD LYS 30 -2.570 8.212 10.032 560 1HE LYS 30 2HE LYS 30 -3.678 10.337 10.548 561 2HE LYS 30 1HE LYS 30 -4.046 10.581 8.822 562 1HZ LYS 30 2HZ LYS 30 -5.308 8.540 8.845 563 2HZ LYS 30 1HZ LYS 30 -4.959 8.310 10.490 564 3HZ LYS 30 3HZ LYS 30 -5.908 9.632 10.000 565 H LYS 31 H LYS 31 -1.029 6.285 7.706 566 HA LYS 31 HA LYS 31 -3.110 5.528 9.491 567 1HB LYS 31 2HB LYS 31 -2.140 4.185 6.929 568 2HB LYS 31 1HB LYS 31 -3.665 3.832 7.755 569 1HG LYS 31 2HG LYS 31 -2.911 6.541 6.585 570 2HG LYS 31 1HG LYS 31 -3.967 5.347 5.813 571 1HD LYS 31 2HD LYS 31 -5.558 5.522 7.714 572 2HD LYS 31 1HD LYS 31 -4.518 6.738 8.471 573 1HE LYS 31 2HE LYS 31 -5.880 7.043 5.755 574 2HE LYS 31 1HE LYS 31 -6.446 7.767 7.276 575 1HZ LYS 31 1HZ LYS 31 -3.821 8.260 5.996 576 2HZ LYS 31 3HZ LYS 31 -5.153 9.313 5.971 577 3HZ LYS 31 2HZ LYS 31 -4.376 8.962 7.440 578 H CYS 32 H CYS 32 -0.384 3.617 8.250 579 HA CYS 32 HA CYS 32 -0.552 1.475 10.139 580 1HB CYS 32 2HB CYS 32 1.761 2.539 8.448 581 2HB CYS 32 1HB CYS 32 1.820 1.030 9.368 582 H ASP 33 H ASP 33 1.856 1.141 11.274 583 HA ASP 33 HA ASP 33 1.882 2.723 13.620 584 1HB ASP 33 2HB ASP 33 2.846 0.429 13.441 585 2HB ASP 33 1HB ASP 33 4.143 1.057 12.417 586 H LYS 34 H LYS 34 2.250 4.798 13.647 587 HA LYS 34 HA LYS 34 3.752 6.256 11.700 588 1HB LYS 34 2HB LYS 34 2.701 7.099 14.426 589 2HB LYS 34 1HB LYS 34 3.349 8.203 13.198 590 1HG LYS 34 2HG LYS 34 1.585 7.317 11.605 591 2HG LYS 34 1HG LYS 34 0.878 6.433 12.961 592 1HD LYS 34 2HD LYS 34 -0.379 8.471 12.642 593 2HD LYS 34 1HD LYS 34 0.526 8.604 14.159 594 1HE LYS 34 2HE LYS 34 2.226 10.023 13.044 595 2HE LYS 34 1HE LYS 34 1.369 9.848 11.495 596 1HZ LYS 34 1HZ LYS 34 0.263 11.042 13.971 597 2HZ LYS 34 3HZ LYS 34 0.801 11.898 12.605 598 3HZ LYS 34 2HZ LYS 34 -0.554 10.881 12.490 No H/Q in entry = 598 Start of MODEL 13 Raw file had 604 H/Q atoms Start of MODEL 13 1 1H GLY 1 1H GLY 1 1.161 -17.656 2.274 2 2H GLY 1 3H GLY 1 2.069 -18.562 1.162 3 3H GLY 1 2H GLY 1 2.734 -18.158 2.671 4 1HA GLY 1 2HA GLY 1 3.650 -16.785 0.932 5 2HA GLY 1 1HA GLY 1 2.007 -16.261 0.520 6 H VAL 2 H VAL 2 3.448 -14.258 0.944 7 HA VAL 2 HA VAL 2 3.996 -13.351 3.569 8 HB VAL 2 HB VAL 2 4.960 -12.375 1.544 9 1HG1 VAL 2 2HG1 VAL 2 3.061 -12.378 0.010 10 2HG1 VAL 2 1HG1 VAL 2 2.240 -11.131 0.979 11 3HG1 VAL 2 3HG1 VAL 2 3.758 -10.748 0.144 12 1HG2 VAL 2 1HG2 VAL 2 5.069 -11.082 3.589 13 2HG2 VAL 2 3HG2 VAL 2 4.855 -9.991 2.202 14 3HG2 VAL 2 2HG2 VAL 2 3.478 -10.357 3.266 15 H ILE 3 H ILE 3 1.181 -12.891 1.500 16 HA ILE 3 HA ILE 3 -0.544 -12.366 3.846 17 HB ILE 3 HB ILE 3 -0.266 -10.617 1.374 18 1HG1 ILE 3 2HG1 ILE 3 0.175 -9.980 4.308 19 2HG1 ILE 3 1HG1 ILE 3 1.412 -10.128 3.056 20 1HG2 ILE 3 2HG2 ILE 3 -2.658 -10.844 1.854 21 2HG2 ILE 3 1HG2 ILE 3 -2.376 -10.377 3.549 22 3HG2 ILE 3 3HG2 ILE 3 -2.107 -9.206 2.238 23 1HD1 ILE 3 2HD1 ILE 3 0.512 -8.141 1.890 24 2HD1 ILE 3 1HD1 ILE 3 -0.732 -7.962 3.152 25 3HD1 ILE 3 3HD1 ILE 3 0.987 -7.770 3.560 26 HA PRO 4 HA PRO 4 -3.010 -15.148 1.337 27 1HB PRO 4 2HB PRO 4 -5.297 -15.224 2.791 28 2HB PRO 4 1HB PRO 4 -3.756 -15.841 3.477 29 1HG PRO 4 1HG PRO 4 -5.009 -13.079 3.815 30 2HG PRO 4 2HG PRO 4 -4.472 -14.214 5.099 31 1HD PRO 4 1HD PRO 4 -2.842 -12.213 4.217 32 2HD PRO 4 2HD PRO 4 -2.175 -13.823 4.651 33 H LYS 5 H LYS 5 -5.024 -15.297 0.194 34 HA LYS 5 HA LYS 5 -5.561 -13.196 -1.562 35 1HB LYS 5 2HB LYS 5 -6.043 -15.562 -2.022 36 2HB LYS 5 1HB LYS 5 -7.309 -15.572 -0.788 37 1HG LYS 5 2HG LYS 5 -8.612 -13.918 -2.111 38 2HG LYS 5 1HG LYS 5 -7.347 -13.910 -3.346 39 1HD LYS 5 2HD LYS 5 -8.989 -16.345 -2.522 40 2HD LYS 5 1HD LYS 5 -9.315 -15.346 -3.940 41 1HE LYS 5 2HE LYS 5 -6.781 -16.998 -3.470 42 2HE LYS 5 1HE LYS 5 -8.119 -17.420 -4.561 43 1HZ LYS 5 1HZ LYS 5 -6.428 -14.998 -4.763 44 2HZ LYS 5 3HZ LYS 5 -6.297 -16.385 -5.735 45 3HZ LYS 5 2HZ LYS 5 -7.694 -15.424 -5.811 46 H LYS 6 H LYS 6 -7.414 -14.246 1.269 47 HA LYS 6 HA LYS 6 -9.642 -12.586 1.114 48 1HB LYS 6 2HB LYS 6 -9.467 -14.382 2.749 49 2HB LYS 6 1HB LYS 6 -8.120 -13.578 3.561 50 1HG LYS 6 2HG LYS 6 -10.213 -13.316 4.828 51 2HG LYS 6 1HG LYS 6 -9.601 -11.749 4.285 52 1HD LYS 6 2HD LYS 6 -11.243 -11.788 2.396 53 2HD LYS 6 1HD LYS 6 -11.869 -13.334 2.991 54 1HE LYS 6 2HE LYS 6 -11.918 -10.692 4.529 55 2HE LYS 6 1HE LYS 6 -13.302 -11.423 3.684 56 1HZ LYS 6 1HZ LYS 6 -11.789 -12.645 5.918 57 2HZ LYS 6 3HZ LYS 6 -13.325 -11.926 6.029 58 3HZ LYS 6 2HZ LYS 6 -13.113 -13.340 5.113 59 H ILE 7 H ILE 7 -6.632 -11.922 2.911 60 HA ILE 7 HA ILE 7 -7.269 -9.321 3.782 61 HB ILE 7 HB ILE 7 -4.598 -10.626 3.213 62 1HG1 ILE 7 2HG1 ILE 7 -5.912 -11.718 4.971 63 2HG1 ILE 7 1HG1 ILE 7 -4.437 -10.982 5.607 64 1HG2 ILE 7 1HG2 ILE 7 -5.083 -7.988 4.657 65 2HG2 ILE 7 3HG2 ILE 7 -3.540 -8.870 4.622 66 3HG2 ILE 7 2HG2 ILE 7 -4.220 -8.216 3.119 67 1HD1 ILE 7 1HD1 ILE 7 -7.256 -9.818 5.833 68 2HD1 ILE 7 3HD1 ILE 7 -6.349 -10.626 7.130 69 3HD1 ILE 7 2HD1 ILE 7 -5.775 -9.074 6.483 70 H TRP 8 H TRP 8 -5.586 -10.350 0.825 71 HA TRP 8 HA TRP 8 -4.895 -7.844 -0.207 72 1HB TRP 8 2HB TRP 8 -5.583 -10.466 -1.581 73 2HB TRP 8 1HB TRP 8 -5.075 -9.029 -2.490 74 HD1 TRP 8 1HD TRP 8 -3.465 -12.066 -1.172 75 HE1 TRP 8 1HE TRP 8 -1.006 -11.755 -0.710 76 HE3 TRP 8 3HE TRP 8 -3.324 -6.952 -1.268 77 HZ2 TRP 8 2HZ TRP 8 0.789 -9.587 -0.422 78 HZ3 TRP 8 3HZ TRP 8 -1.161 -5.808 -0.957 79 HH2 TRP 8 2HH TRP 8 0.890 -7.120 -0.516 80 H GLU 9 H GLU 9 -7.949 -9.598 -0.603 81 HA GLU 9 HA GLU 9 -9.157 -7.607 -2.294 82 1HB GLU 9 2HB GLU 9 -10.486 -9.774 -0.623 83 2HB GLU 9 1HB GLU 9 -11.268 -8.814 -1.892 84 1HG GLU 9 2HG GLU 9 -9.039 -10.870 -2.221 85 2HG GLU 9 1HG GLU 9 -10.686 -10.943 -2.868 86 H THR 10 H THR 10 -9.144 -8.175 1.173 87 HA THR 10 HA THR 10 -11.149 -6.301 1.922 88 HB THR 10 HB THR 10 -8.740 -7.320 3.491 89 HG1 THR 10 HG1 THR 10 -10.286 -8.903 2.709 90 1HG2 THR 10 1HG2 THR 10 -11.320 -6.032 4.506 91 2HG2 THR 10 3HG2 THR 10 -10.053 -6.767 5.518 92 3HG2 THR 10 2HG2 THR 10 -9.699 -5.303 4.571 93 H VAL 11 H VAL 11 -7.674 -5.965 1.426 94 HA VAL 11 HA VAL 11 -7.566 -3.208 2.327 95 HB VAL 11 HB VAL 11 -5.248 -3.220 1.639 96 1HG1 VAL 11 1HG1 VAL 11 -6.006 -5.724 3.184 97 2HG1 VAL 11 3HG1 VAL 11 -4.385 -4.997 3.132 98 3HG1 VAL 11 2HG1 VAL 11 -5.744 -4.098 3.838 99 1HG2 VAL 11 1HG2 VAL 11 -5.323 -4.535 -0.416 100 2HG2 VAL 11 3HG2 VAL 11 -4.125 -5.209 0.713 101 3HG2 VAL 11 2HG2 VAL 11 -5.703 -6.000 0.519 102 H CYS 12 H CYS 12 -8.486 -4.672 -0.603 103 HA CYS 12 HA CYS 12 -7.613 -3.210 -2.704 104 1HB CYS 12 2HB CYS 12 -10.406 -4.146 -2.048 105 2HB CYS 12 1HB CYS 12 -10.114 -3.206 -3.505 106 HA PRO 13 HA PRO 13 -10.541 0.588 -2.079 107 1HB PRO 13 2HB PRO 13 -11.815 0.915 0.333 108 2HB PRO 13 1HB PRO 13 -12.520 -0.035 -1.016 109 1HG PRO 13 1HG PRO 13 -10.899 -1.046 1.368 110 2HG PRO 13 2HG PRO 13 -12.493 -1.620 0.773 111 1HD PRO 13 1HD PRO 13 -10.248 -2.909 0.039 112 2HD PRO 13 2HD PRO 13 -11.546 -2.619 -1.166 113 H THR 14 H THR 14 -8.971 -0.524 0.893 114 HA THR 14 HA THR 14 -8.286 1.950 2.055 115 HB THR 14 HB THR 14 -6.821 -0.726 2.200 116 HG1 THR 14 HG1 THR 14 -8.119 -0.945 4.097 117 1HG2 THR 14 2HG2 THR 14 -5.403 1.117 3.069 118 2HG2 THR 14 1HG2 THR 14 -6.729 1.634 4.135 119 3HG2 THR 14 3HG2 THR 14 -5.952 0.051 4.373 120 H VAL 15 H VAL 15 -5.982 -0.228 0.422 121 HA VAL 15 HA VAL 15 -4.262 2.034 -0.301 122 HB VAL 15 HB VAL 15 -2.674 0.335 -1.031 123 1HG1 VAL 15 1HG1 VAL 15 -3.883 -0.291 1.692 124 2HG1 VAL 15 3HG1 VAL 15 -2.268 -0.786 1.146 125 3HG1 VAL 15 2HG1 VAL 15 -2.648 0.939 1.333 126 1HG2 VAL 15 1HG2 VAL 15 -4.176 -1.382 -1.964 127 2HG2 VAL 15 3HG2 VAL 15 -3.083 -2.083 -0.752 128 3HG2 VAL 15 2HG2 VAL 15 -4.776 -1.755 -0.332 129 H GLU 16 H GLU 16 -6.822 1.958 -1.549 130 HA GLU 16 HA GLU 16 -6.584 1.121 -4.283 131 1HB GLU 16 2HB GLU 16 -8.762 1.377 -3.188 132 2HB GLU 16 1HB GLU 16 -8.505 3.104 -2.994 133 1HG GLU 16 2HG GLU 16 -8.465 3.374 -5.471 134 2HG GLU 16 1HG GLU 16 -8.724 1.627 -5.656 135 HA PRO 17 HA PRO 17 -5.767 5.739 -5.346 136 1HB PRO 17 2HB PRO 17 -5.125 7.531 -3.382 137 2HB PRO 17 1HB PRO 17 -6.826 7.141 -3.796 138 1HG PRO 17 1HG PRO 17 -5.099 5.956 -1.574 139 2HG PRO 17 2HG PRO 17 -6.747 6.655 -1.460 140 1HD PRO 17 1HD PRO 17 -6.402 3.985 -1.686 141 2HD PRO 17 2HD PRO 17 -7.745 4.816 -2.543 142 H TRP 18 H TRP 18 -3.919 4.701 -2.502 143 HA TRP 18 HA TRP 18 -1.486 6.023 -3.166 144 1HB TRP 18 2HB TRP 18 -1.764 3.566 -1.390 145 2HB TRP 18 1HB TRP 18 -0.486 4.800 -1.343 146 HD1 TRP 18 1HD TRP 18 -2.247 7.528 -1.375 147 HE1 TRP 18 1HE TRP 18 -3.686 8.171 0.594 148 HE3 TRP 18 3HE TRP 18 -2.714 2.904 0.732 149 HZ2 TRP 18 2HZ TRP 18 -4.904 6.847 2.790 150 HZ3 TRP 18 3HZ TRP 18 -4.032 2.649 2.812 151 HH2 TRP 18 2HH TRP 18 -5.134 4.617 3.831 152 H ALA 19 H ALA 19 -2.455 2.616 -3.522 153 HA ALA 19 HA ALA 19 -0.105 1.617 -4.715 154 1HB ALA 19 2HB ALA 19 -1.916 0.156 -3.895 155 2HB ALA 19 1HB ALA 19 -2.993 0.745 -5.185 156 3HB ALA 19 3HB ALA 19 -1.544 -0.202 -5.595 157 H LYS 20 H LYS 20 -2.937 3.136 -6.172 158 HA LYS 20 HA LYS 20 -2.305 2.716 -8.912 159 1HB LYS 20 2HB LYS 20 -4.537 3.321 -8.001 160 2HB LYS 20 1HB LYS 20 -3.939 4.923 -7.583 161 1HG LYS 20 2HG LYS 20 -4.033 3.862 -10.430 162 2HG LYS 20 1HG LYS 20 -5.353 4.764 -9.679 163 1HD LYS 20 2HD LYS 20 -3.742 6.693 -9.329 164 2HD LYS 20 1HD LYS 20 -2.539 5.789 -10.266 165 1HE LYS 20 2HE LYS 20 -3.631 7.415 -11.713 166 2HE LYS 20 1HE LYS 20 -4.059 5.769 -12.228 167 1HZ LYS 20 1HZ LYS 20 -5.710 7.544 -10.522 168 2HZ LYS 20 3HZ LYS 20 -5.976 7.211 -12.168 169 3HZ LYS 20 2HZ LYS 20 -6.121 5.971 -11.017 170 H LYS 21 H LYS 21 -1.953 5.639 -6.926 171 HA LYS 21 HA LYS 21 -0.680 7.283 -8.830 172 1HB LYS 21 2HB LYS 21 -0.590 7.337 -5.784 173 2HB LYS 21 1HB LYS 21 -0.005 8.646 -6.823 174 1HG LYS 21 2HG LYS 21 -2.232 9.049 -7.689 175 2HG LYS 21 1HG LYS 21 -2.879 7.624 -6.864 176 1HD LYS 21 2HD LYS 21 -2.311 8.689 -4.661 177 2HD LYS 21 1HD LYS 21 -1.752 10.128 -5.526 178 1HE LYS 21 2HE LYS 21 -4.601 9.026 -5.594 179 2HE LYS 21 1HE LYS 21 -4.056 10.422 -4.638 180 1HZ LYS 21 1HZ LYS 21 -3.936 10.184 -7.589 181 2HZ LYS 21 3HZ LYS 21 -5.064 11.100 -6.708 182 3HZ LYS 21 2HZ LYS 21 -3.418 11.518 -6.675 183 H CYS 22 H CYS 22 0.789 5.704 -6.004 184 HA CYS 22 HA CYS 22 3.502 6.130 -6.813 185 1HB CYS 22 2HB CYS 22 2.749 5.776 -4.457 186 2HB CYS 22 1HB CYS 22 2.354 4.095 -4.853 187 H SER 23 H SER 23 5.071 4.454 -7.199 188 HA SER 23 HA SER 23 4.150 2.077 -8.683 189 1HB SER 23 2HB SER 23 5.790 4.319 -9.960 190 2HB SER 23 1HB SER 23 5.475 2.734 -10.701 191 HG SER 23 HG SER 23 3.473 4.620 -9.914 192 H GLY 24 H GLY 24 5.898 0.765 -9.435 193 1HA GLY 24 2HA GLY 24 8.515 0.581 -9.084 194 2HA GLY 24 1HA GLY 24 8.008 0.531 -7.380 195 H ASP 25 H ASP 25 9.284 -1.573 -7.924 196 HA ASP 25 HA ASP 25 8.016 -3.811 -9.108 197 1HB ASP 25 2HB ASP 25 9.882 -3.725 -6.683 198 2HB ASP 25 1HB ASP 25 9.512 -5.164 -7.654 199 H ILE 26 H ILE 26 7.995 -2.622 -5.789 200 HA ILE 26 HA ILE 26 6.281 -4.554 -4.615 201 HB ILE 26 HB ILE 26 6.609 -1.635 -3.822 202 1HG1 ILE 26 2HG1 ILE 26 8.834 -2.598 -4.047 203 2HG1 ILE 26 1HG1 ILE 26 8.441 -2.303 -2.356 204 1HG2 ILE 26 1HG2 ILE 26 5.835 -4.072 -2.167 205 2HG2 ILE 26 3HG2 ILE 26 6.127 -2.440 -1.525 206 3HG2 ILE 26 2HG2 ILE 26 4.774 -2.726 -2.637 207 1HD1 ILE 26 2HD1 ILE 26 7.958 -4.729 -2.040 208 2HD1 ILE 26 1HD1 ILE 26 8.345 -5.021 -3.753 209 3HD1 ILE 26 3HD1 ILE 26 9.613 -4.463 -2.636 210 H ALA 27 H ALA 27 5.610 -1.314 -5.906 211 HA ALA 27 HA ALA 27 2.871 -1.108 -5.378 212 1HB ALA 27 2HB ALA 27 4.247 0.771 -6.203 213 2HB ALA 27 1HB ALA 27 4.420 -0.038 -7.778 214 3HB ALA 27 3HB ALA 27 2.824 0.534 -7.244 215 H THR 28 H THR 28 4.481 -2.426 -8.242 216 HA THR 28 HA THR 28 2.222 -3.106 -9.792 217 HB THR 28 HB THR 28 4.981 -4.396 -9.656 218 HG1 THR 28 HG1 THR 28 5.322 -3.011 -11.476 219 1HG2 THR 28 1HG2 THR 28 2.893 -4.603 -11.876 220 2HG2 THR 28 3HG2 THR 28 4.561 -5.213 -11.953 221 3HG2 THR 28 2HG2 THR 28 3.407 -5.931 -10.810 222 H TYR 29 H TYR 29 4.050 -5.031 -7.439 223 HA TYR 29 HA TYR 29 2.690 -7.480 -7.686 224 1HB TYR 29 2HB TYR 29 4.800 -7.268 -6.487 225 2HB TYR 29 1HB TYR 29 4.059 -6.226 -5.272 226 HD1 TYR 29 1HD TYR 29 2.135 -7.238 -3.831 227 HD2 TYR 29 2HD TYR 29 4.887 -9.589 -6.148 228 HE1 TYR 29 1HE TYR 29 1.563 -9.226 -2.497 229 HE2 TYR 29 2HE TYR 29 4.318 -11.577 -4.793 230 HH TYR 29 HH TYR 29 3.086 -12.396 -3.104 231 H ILE 30 H ILE 30 2.154 -4.938 -5.265 232 HA ILE 30 HA ILE 30 -0.069 -5.945 -3.923 233 HB ILE 30 HB ILE 30 0.664 -3.066 -4.592 234 1HG1 ILE 30 2HG1 ILE 30 1.197 -4.604 -2.027 235 2HG1 ILE 30 1HG1 ILE 30 2.384 -4.419 -3.323 236 1HG2 ILE 30 1HG2 ILE 30 -1.275 -4.070 -2.466 237 2HG2 ILE 30 3HG2 ILE 30 -0.719 -2.390 -2.639 238 3HG2 ILE 30 2HG2 ILE 30 -1.694 -3.133 -3.919 239 1HD1 ILE 30 2HD1 ILE 30 2.290 -1.943 -3.051 240 2HD1 ILE 30 1HD1 ILE 30 1.119 -2.137 -1.724 241 3HD1 ILE 30 3HD1 ILE 30 2.776 -2.749 -1.543 242 H LYS 31 H LYS 31 0.040 -3.900 -6.793 243 HA LYS 31 HA LYS 31 -2.691 -3.373 -7.169 244 1HB LYS 31 2HB LYS 31 -0.724 -2.305 -8.367 245 2HB LYS 31 1HB LYS 31 -0.592 -3.768 -9.345 246 1HG LYS 31 2HG LYS 31 -1.793 -2.044 -10.584 247 2HG LYS 31 1HG LYS 31 -2.873 -3.400 -10.234 248 1HD LYS 31 2HD LYS 31 -4.032 -1.260 -9.912 249 2HD LYS 31 1HD LYS 31 -3.901 -2.127 -8.377 250 1HE LYS 31 2HE LYS 31 -1.971 -0.672 -7.733 251 2HE LYS 31 1HE LYS 31 -2.130 0.201 -9.273 252 1HZ LYS 31 1HZ LYS 31 -4.214 -0.027 -7.179 253 2HZ LYS 31 3HZ LYS 31 -3.250 1.338 -7.479 254 3HZ LYS 31 2HZ LYS 31 -4.365 0.812 -8.649 255 H ARG 32 H ARG 32 -0.695 -6.041 -8.366 256 HA ARG 32 HA ARG 32 -2.667 -7.411 -9.882 257 1HB ARG 32 2HB ARG 32 -0.218 -7.861 -10.028 258 2HB ARG 32 1HB ARG 32 -0.267 -8.590 -8.412 259 1HG ARG 32 2HG ARG 32 -1.882 -10.299 -9.243 260 2HG ARG 32 1HG ARG 32 -1.788 -9.584 -10.861 261 1HD ARG 32 2HD ARG 32 0.640 -10.142 -10.955 262 2HD ARG 32 1HD ARG 32 0.521 -10.872 -9.332 263 HE ARG 32 HE ARG 32 -1.450 -12.018 -11.050 264 1HH1 ARG 32 2HH2 ARG 32 2.018 -11.990 -10.503 265 2HH1 ARG 32 1HH2 ARG 32 2.249 -13.586 -11.140 266 1HH2 ARG 32 2HH1 ARG 32 -1.129 -14.105 -11.874 267 2HH2 ARG 32 1HH1 ARG 32 0.466 -14.783 -11.917 268 H GLU 33 H GLU 33 -1.754 -7.642 -6.456 269 HA GLU 33 HA GLU 33 -3.080 -10.022 -5.780 270 1HB GLU 33 2HB GLU 33 -2.846 -7.601 -3.949 271 2HB GLU 33 1HB GLU 33 -3.025 -9.301 -3.500 272 1HG GLU 33 2HG GLU 33 -0.581 -8.002 -4.742 273 2HG GLU 33 1HG GLU 33 -0.736 -8.594 -3.095 274 H CYS 34 H CYS 34 -4.276 -6.711 -5.273 275 HA CYS 34 HA CYS 34 -6.947 -7.415 -4.581 276 1HB CYS 34 2HB CYS 34 -6.107 -5.244 -3.965 277 2HB CYS 34 1HB CYS 34 -5.720 -4.840 -5.650 278 H GLY 35 H GLY 35 -5.612 -6.096 -7.590 279 1HA GLY 35 2HA GLY 35 -8.026 -5.906 -9.041 280 2HA GLY 35 1HA GLY 35 -6.405 -5.901 -9.748 281 H LYS 36 H LYS 36 -5.369 -8.180 -9.656 282 HA LYS 36 HA LYS 36 -6.905 -9.951 -11.306 283 1HB LYS 36 2HB LYS 36 -4.361 -9.573 -11.305 284 2HB LYS 36 1HB LYS 36 -4.296 -10.637 -9.900 285 1HG LYS 36 2HG LYS 36 -5.457 -11.443 -12.595 286 2HG LYS 36 1HG LYS 36 -3.787 -11.740 -12.113 287 1HD LYS 36 2HD LYS 36 -6.251 -12.894 -10.724 288 2HD LYS 36 1HD LYS 36 -5.231 -13.742 -11.884 289 1HE LYS 36 2HE LYS 36 -4.247 -12.683 -9.190 290 2HE LYS 36 1HE LYS 36 -4.702 -14.367 -9.529 291 1HZ LYS 36 1HZ LYS 36 -2.580 -12.830 -10.908 292 2HZ LYS 36 3HZ LYS 36 -2.334 -14.013 -9.714 293 3HZ LYS 36 2HZ LYS 36 -3.001 -14.446 -11.214 294 H LEU 37 H LEU 37 -8.708 -10.404 -10.129 295 HA LEU 37 HA LEU 37 -8.664 -12.819 -8.603 296 1HB LEU 37 2HB LEU 37 -7.994 -11.227 -6.802 297 2HB LEU 37 1HB LEU 37 -9.439 -10.271 -7.108 298 HG LEU 37 HG LEU 37 -9.458 -11.804 -5.085 299 1HD1 LEU 37 2HD1 LEU 37 -11.558 -10.856 -5.920 300 2HD1 LEU 37 1HD1 LEU 37 -11.754 -12.215 -7.046 301 3HD1 LEU 37 3HD1 LEU 37 -11.796 -12.501 -5.299 302 1HD2 LEU 37 1HD2 LEU 37 -8.402 -13.771 -6.013 303 2HD2 LEU 37 3HD2 LEU 37 -10.029 -14.177 -5.417 304 3HD2 LEU 37 2HD2 LEU 37 -9.743 -13.999 -7.159 305 1H TRP 1 1H TRP 1 -11.951 1.743 9.204 306 2H TRP 1 3H TRP 1 -13.294 1.501 8.192 307 3H TRP 1 2H TRP 1 -13.276 0.836 9.755 308 HA TRP 1 HA TRP 1 -12.858 -0.850 8.105 309 1HB TRP 1 2HB TRP 1 -11.891 0.768 6.446 310 2HB TRP 1 1HB TRP 1 -10.431 0.900 7.450 311 HD1 TRP 1 1HD TRP 1 -12.466 -2.162 5.847 312 HE1 TRP 1 1HE TRP 1 -10.811 -3.826 4.922 313 HE3 TRP 1 3HE TRP 1 -8.169 0.283 7.134 314 HZ2 TRP 1 2HZ TRP 1 -7.984 -4.073 4.768 315 HZ3 TRP 1 3HZ TRP 1 -5.993 -0.711 6.524 316 HH2 TRP 1 2HH TRP 1 -5.893 -2.910 5.413 317 H SER 2 H SER 2 -11.101 -2.479 8.340 318 HA SER 2 HA SER 2 -10.564 -2.832 11.127 319 1HB SER 2 2HB SER 2 -11.108 -4.712 9.613 320 2HB SER 2 1HB SER 2 -9.578 -4.457 8.741 321 HG SER 2 HG SER 2 -9.458 -6.093 10.428 322 H THR 3 H THR 3 -8.915 -2.377 12.289 323 HA THR 3 HA THR 3 -6.557 -1.024 11.342 324 HB THR 3 HB THR 3 -7.216 -2.243 14.059 325 HG1 THR 3 HG1 THR 3 -7.459 0.410 13.040 326 1HG2 THR 3 1HG2 THR 3 -5.072 -0.190 13.337 327 2HG2 THR 3 3HG2 THR 3 -5.501 -0.716 14.981 328 3HG2 THR 3 2HG2 THR 3 -4.770 -1.870 13.845 329 H ILE 4 H ILE 4 -7.173 -4.240 12.696 330 HA ILE 4 HA ILE 4 -4.544 -5.221 12.785 331 HB ILE 4 HB ILE 4 -7.216 -6.611 12.497 332 1HG1 ILE 4 2HG1 ILE 4 -6.795 -7.336 14.848 333 2HG1 ILE 4 1HG1 ILE 4 -5.338 -6.337 14.868 334 1HG2 ILE 4 1HG2 ILE 4 -4.533 -7.976 12.928 335 2HG2 ILE 4 3HG2 ILE 4 -6.124 -8.752 13.100 336 3HG2 ILE 4 2HG2 ILE 4 -5.600 -8.150 11.517 337 1HD1 ILE 4 1HD1 ILE 4 -8.183 -5.292 14.501 338 2HD1 ILE 4 3HD1 ILE 4 -7.234 -5.232 16.002 339 3HD1 ILE 4 2HD1 ILE 4 -6.708 -4.296 14.596 340 H VAL 5 H VAL 5 -6.973 -5.610 10.220 341 HA VAL 5 HA VAL 5 -5.417 -7.036 8.355 342 HB VAL 5 HB VAL 5 -7.612 -4.990 7.851 343 1HG1 VAL 5 1HG1 VAL 5 -6.491 -7.117 5.975 344 2HG1 VAL 5 3HG1 VAL 5 -7.915 -6.107 5.658 345 3HG1 VAL 5 2HG1 VAL 5 -6.312 -5.360 5.785 346 1HG2 VAL 5 1HG2 VAL 5 -8.348 -6.887 9.260 347 2HG2 VAL 5 3HG2 VAL 5 -9.095 -6.962 7.650 348 3HG2 VAL 5 2HG2 VAL 5 -7.732 -8.031 8.052 349 H LYS 6 H LYS 6 -5.667 -3.542 8.925 350 HA LYS 6 HA LYS 6 -4.051 -2.665 6.780 351 1HB LYS 6 2HB LYS 6 -5.441 -1.193 8.391 352 2HB LYS 6 1HB LYS 6 -4.049 -1.291 9.483 353 1HG LYS 6 2HG LYS 6 -2.560 -0.349 7.819 354 2HG LYS 6 1HG LYS 6 -3.819 -0.398 6.580 355 1HD LYS 6 2HD LYS 6 -5.133 1.279 7.934 356 2HD LYS 6 1HD LYS 6 -3.750 1.394 9.043 357 1HE LYS 6 2HE LYS 6 -3.662 2.006 6.049 358 2HE LYS 6 1HE LYS 6 -3.741 3.224 7.336 359 1HZ LYS 6 1HZ LYS 6 -1.593 1.211 6.966 360 2HZ LYS 6 3HZ LYS 6 -1.486 2.863 6.584 361 3HZ LYS 6 2HZ LYS 6 -1.660 2.375 8.200 362 H LEU 7 H LEU 7 -3.168 -3.668 10.066 363 HA LEU 7 HA LEU 7 -0.398 -3.109 9.972 364 1HB LEU 7 2HB LEU 7 -1.809 -5.355 11.472 365 2HB LEU 7 1HB LEU 7 -0.173 -4.774 11.783 366 HG LEU 7 HG LEU 7 -2.728 -3.167 12.115 367 1HD1 LEU 7 2HD1 LEU 7 -2.507 -4.870 13.848 368 2HD1 LEU 7 1HD1 LEU 7 -0.851 -4.326 14.206 369 3HD1 LEU 7 3HD1 LEU 7 -2.232 -3.254 14.536 370 1HD2 LEU 7 2HD2 LEU 7 0.136 -2.345 12.726 371 2HD2 LEU 7 1HD2 LEU 7 -0.907 -1.673 11.451 372 3HD2 LEU 7 3HD2 LEU 7 -1.324 -1.425 13.158 373 H THR 8 H THR 8 -2.233 -5.884 8.837 374 HA THR 8 HA THR 8 -0.116 -7.675 8.275 375 HB THR 8 HB THR 8 -2.733 -7.368 6.731 376 HG1 THR 8 HG1 THR 8 -3.051 -7.595 9.005 377 1HG2 THR 8 1HG2 THR 8 -0.941 -9.801 7.144 378 2HG2 THR 8 3HG2 THR 8 -2.514 -9.794 6.313 379 3HG2 THR 8 2HG2 THR 8 -1.143 -8.900 5.624 380 H ILE 9 H ILE 9 -1.720 -5.291 6.186 381 HA ILE 9 HA ILE 9 0.034 -5.754 3.946 382 HB ILE 9 HB ILE 9 -2.253 -5.124 3.580 383 1HG1 ILE 9 2HG1 ILE 9 -2.010 -3.318 1.930 384 2HG1 ILE 9 1HG1 ILE 9 -0.418 -2.925 2.583 385 1HG2 ILE 9 1HG2 ILE 9 -1.645 -2.460 4.906 386 2HG2 ILE 9 3HG2 ILE 9 -3.127 -2.848 4.001 387 3HG2 ILE 9 2HG2 ILE 9 -2.746 -3.733 5.490 388 1HD1 ILE 9 1HD1 ILE 9 -1.209 -5.579 1.307 389 2HD1 ILE 9 3HD1 ILE 9 -0.233 -4.303 0.535 390 3HD1 ILE 9 2HD1 ILE 9 0.407 -5.187 1.939 391 H CYS 10 H CYS 10 0.114 -3.590 6.643 392 HA CYS 10 HA CYS 10 1.433 -1.338 5.817 393 1HB CYS 10 2HB CYS 10 1.549 -2.881 8.396 394 2HB CYS 10 1HB CYS 10 2.606 -1.488 8.167 395 HA PRO 11 HA PRO 11 5.882 -3.302 6.467 396 1HB PRO 11 2HB PRO 11 6.017 -5.999 5.757 397 2HB PRO 11 1HB PRO 11 5.913 -5.385 7.437 398 1HG PRO 11 1HG PRO 11 3.662 -6.320 5.607 399 2HG PRO 11 2HG PRO 11 3.986 -6.771 7.316 400 1HD PRO 11 1HD PRO 11 2.164 -4.899 6.806 401 2HD PRO 11 2HD PRO 11 3.347 -4.602 8.124 402 H THR 12 H THR 12 3.807 -4.900 4.064 403 HA THR 12 HA THR 12 5.533 -4.831 1.827 404 HB THR 12 HB THR 12 2.495 -4.510 1.789 405 HG1 THR 12 HG1 THR 12 2.520 -6.821 1.726 406 1HG2 THR 12 2HG2 THR 12 3.584 -4.187 -0.421 407 2HG2 THR 12 1HG2 THR 12 4.403 -5.754 -0.246 408 3HG2 THR 12 3HG2 THR 12 2.630 -5.687 -0.379 409 H LEU 13 H LEU 13 3.137 -2.500 2.985 410 HA LEU 13 HA LEU 13 3.363 -0.555 0.949 411 1HB LEU 13 2HB LEU 13 2.625 -0.117 3.875 412 2HB LEU 13 1HB LEU 13 2.318 1.000 2.543 413 HG LEU 13 HG LEU 13 1.154 -1.782 2.826 414 1HD1 LEU 13 2HD1 LEU 13 0.175 -0.243 4.454 415 2HD1 LEU 13 1HD1 LEU 13 -0.170 0.936 3.169 416 3HD1 LEU 13 3HD1 LEU 13 -1.012 -0.631 3.191 417 1HD2 LEU 13 1HD2 LEU 13 1.435 -1.229 0.456 418 2HD2 LEU 13 3HD2 LEU 13 -0.283 -1.212 0.893 419 3HD2 LEU 13 2HD2 LEU 13 0.597 0.322 0.697 420 H LYS 14 H LYS 14 5.396 -1.124 3.753 421 HA LYS 14 HA LYS 14 6.759 1.359 3.886 422 1HB LYS 14 2HB LYS 14 8.045 -1.375 4.313 423 2HB LYS 14 1HB LYS 14 8.567 0.171 4.982 424 1HG LYS 14 2HG LYS 14 6.050 -1.355 5.713 425 2HG LYS 14 1HG LYS 14 7.503 -1.186 6.698 426 1HD LYS 14 2HD LYS 14 7.097 1.251 6.888 427 2HD LYS 14 1HD LYS 14 5.630 1.086 5.906 428 1HE LYS 14 2HE LYS 14 4.631 -0.400 7.623 429 2HE LYS 14 1HE LYS 14 6.102 -0.250 8.612 430 1HZ LYS 14 2HZ LYS 14 5.735 2.116 8.735 431 2HZ LYS 14 1HZ LYS 14 4.322 1.974 7.801 432 3HZ LYS 14 3HZ LYS 14 4.398 1.260 9.340 433 H SER 15 H SER 15 7.566 -1.612 2.152 434 HA SER 15 HA SER 15 9.889 -0.758 0.805 435 1HB SER 15 2HB SER 15 7.840 -2.840 -0.094 436 2HB SER 15 1HB SER 15 9.524 -2.704 -0.652 437 HG SER 15 HG SER 15 8.699 -3.187 2.041 438 H MET 16 H MET 16 6.499 -0.732 -0.234 439 HA MET 16 HA MET 16 6.833 0.320 -2.844 440 1HB MET 16 2HB MET 16 4.715 -0.684 -1.921 441 2HB MET 16 1HB MET 16 4.502 0.759 -0.924 442 1HG MET 16 2HG MET 16 4.369 2.154 -2.981 443 2HG MET 16 1HG MET 16 4.593 0.706 -3.975 444 1HE MET 16 1HE MET 16 2.210 2.703 -1.569 445 2HE MET 16 3HE MET 16 0.846 1.580 -1.363 446 3HE MET 16 2HE MET 16 2.432 1.193 -0.656 447 H ALA 17 H ALA 17 6.352 1.881 0.262 448 HA ALA 17 HA ALA 17 5.817 4.524 -0.458 449 1HB ALA 17 1HB ALA 17 7.286 3.496 2.004 450 2HB ALA 17 3HB ALA 17 6.585 5.114 1.823 451 3HB ALA 17 2HB ALA 17 5.525 3.688 1.823 452 H LYS 18 H LYS 18 8.889 2.878 -0.230 453 HA LYS 18 HA LYS 18 10.792 4.863 -0.094 454 1HB LYS 18 2HB LYS 18 10.834 2.463 -1.981 455 2HB LYS 18 1HB LYS 18 12.245 3.385 -1.452 456 1HG LYS 18 2HG LYS 18 10.431 1.721 0.345 457 2HG LYS 18 1HG LYS 18 12.031 1.247 -0.238 458 1HD LYS 18 2HD LYS 18 13.009 3.212 0.991 459 2HD LYS 18 1HD LYS 18 11.400 3.564 1.643 460 1HE LYS 18 2HE LYS 18 12.978 0.989 2.109 461 2HE LYS 18 1HE LYS 18 12.778 2.312 3.278 462 1HZ LYS 18 1HZ LYS 18 10.596 0.685 2.108 463 2HZ LYS 18 3HZ LYS 18 11.225 0.525 3.677 464 3HZ LYS 18 2HZ LYS 18 10.407 1.944 3.228 465 H LYS 19 H LYS 19 9.277 3.680 -3.097 466 HA LYS 19 HA LYS 19 10.125 6.173 -4.501 467 1HB LYS 19 2HB LYS 19 11.010 3.991 -5.333 468 2HB LYS 19 1HB LYS 19 9.354 3.477 -5.698 469 1HG LYS 19 2HG LYS 19 9.154 5.486 -7.240 470 2HG LYS 19 1HG LYS 19 10.859 5.826 -6.935 471 1HD LYS 19 2HD LYS 19 9.817 3.245 -8.177 472 2HD LYS 19 1HD LYS 19 10.369 4.642 -9.104 473 1HE LYS 19 2HE LYS 19 12.179 3.073 -9.085 474 2HE LYS 19 1HE LYS 19 12.641 4.384 -7.982 475 1HZ LYS 19 1HZ LYS 19 11.454 1.796 -7.173 476 2HZ LYS 19 3HZ LYS 19 13.097 2.210 -7.067 477 3HZ LYS 19 2HZ LYS 19 11.954 3.039 -6.130 478 H CYS 20 H CYS 20 8.113 6.750 -3.024 479 HA CYS 20 HA CYS 20 5.734 6.771 -4.825 480 1HB CYS 20 2HB CYS 20 5.815 6.856 -1.786 481 2HB CYS 20 1HB CYS 20 4.361 7.149 -2.749 482 H GLU 21 H GLU 21 4.242 8.649 -3.753 483 HA GLU 21 HA GLU 21 5.163 10.995 -5.009 484 1HB GLU 21 2HB GLU 21 2.920 10.494 -3.023 485 2HB GLU 21 1HB GLU 21 3.134 12.040 -3.841 486 1HG GLU 21 2HG GLU 21 1.388 10.808 -4.964 487 2HG GLU 21 1HG GLU 21 2.787 10.910 -6.042 488 H GLY 22 H GLY 22 4.785 13.151 -3.811 489 1HA GLY 22 2HA GLY 22 7.080 13.812 -2.389 490 2HA GLY 22 1HA GLY 22 5.621 14.811 -2.451 491 H SER 23 H SER 23 3.783 13.433 -1.064 492 HA SER 23 HA SER 23 4.852 12.465 1.475 493 1HB SER 23 2HB SER 23 3.755 14.232 2.847 494 2HB SER 23 1HB SER 23 5.029 14.897 1.805 495 HG SER 23 HG SER 23 2.224 14.921 1.236 496 H ILE 24 H ILE 24 3.181 11.352 -0.553 497 HA ILE 24 HA ILE 24 0.600 10.883 0.730 498 HB ILE 24 HB ILE 24 2.095 9.427 -1.471 499 1HG1 ILE 24 2HG1 ILE 24 1.346 11.643 -2.150 500 2HG1 ILE 24 1HG1 ILE 24 0.434 10.385 -2.995 501 1HG2 ILE 24 1HG2 ILE 24 -0.719 8.876 -0.474 502 2HG2 ILE 24 3HG2 ILE 24 -0.001 8.198 -1.957 503 3HG2 ILE 24 2HG2 ILE 24 0.680 7.785 -0.368 504 1HD1 ILE 24 2HD1 ILE 24 -1.488 10.744 -1.451 505 2HD1 ILE 24 1HD1 ILE 24 -0.566 12.014 -0.609 506 3HD1 ILE 24 3HD1 ILE 24 -1.041 12.236 -2.307 507 H ALA 25 H ALA 25 3.619 9.124 0.290 508 HA ALA 25 HA ALA 25 3.317 6.880 1.877 509 1HB ALA 25 1HB ALA 25 5.784 8.648 1.560 510 2HB ALA 25 3HB ALA 25 5.790 6.977 2.162 511 3HB ALA 25 2HB ALA 25 5.299 7.315 0.485 512 H THR 26 H THR 26 3.922 10.180 2.901 513 HA THR 26 HA THR 26 4.690 9.894 5.569 514 HB THR 26 HB THR 26 2.820 11.973 4.339 515 HG1 THR 26 HG1 THR 26 5.659 11.914 4.648 516 1HG2 THR 26 1HG2 THR 26 4.557 12.174 6.843 517 2HG2 THR 26 3HG2 THR 26 3.624 13.500 6.111 518 3HG2 THR 26 2HG2 THR 26 2.778 12.106 6.817 519 H MET 27 H MET 27 1.392 10.167 4.277 520 HA MET 27 HA MET 27 -0.022 9.770 6.701 521 1HB MET 27 2HB MET 27 -0.823 9.314 3.806 522 2HB MET 27 1HB MET 27 -1.939 9.089 5.160 523 1HG MET 27 2HG MET 27 -2.262 11.296 4.171 524 2HG MET 27 1HG MET 27 -1.641 11.452 5.819 525 1HE MET 27 1HE MET 27 -1.061 13.996 5.377 526 2HE MET 27 3HE MET 27 -0.088 14.565 4.000 527 3HE MET 27 2HE MET 27 -1.691 13.846 3.718 528 H ILE 28 H ILE 28 1.054 7.471 4.237 529 HA ILE 28 HA ILE 28 -0.219 5.130 5.120 530 HB ILE 28 HB ILE 28 2.608 5.299 4.013 531 1HG1 ILE 28 2HG1 ILE 28 1.266 6.585 2.508 532 2HG1 ILE 28 1HG1 ILE 28 1.625 5.033 1.754 533 1HG2 ILE 28 1HG2 ILE 28 0.563 3.056 3.870 534 2HG2 ILE 28 3HG2 ILE 28 2.139 3.072 3.047 535 3HG2 ILE 28 2HG2 ILE 28 2.065 3.067 4.822 536 1HD1 ILE 28 1HD1 ILE 28 -1.019 5.790 3.082 537 2HD1 ILE 28 3HD1 ILE 28 -0.696 5.707 1.337 538 3HD1 ILE 28 2HD1 ILE 28 -0.656 4.222 2.317 539 H LYS 29 H LYS 29 2.929 6.441 6.009 540 HA LYS 29 HA LYS 29 3.738 4.450 7.858 541 1HB LYS 29 2HB LYS 29 5.231 6.170 6.757 542 2HB LYS 29 1HB LYS 29 4.485 7.405 7.761 543 1HG LYS 29 2HG LYS 29 6.672 6.692 8.657 544 2HG LYS 29 1HG LYS 29 5.352 6.412 9.793 545 1HD LYS 29 2HD LYS 29 6.925 4.552 9.841 546 2HD LYS 29 1HD LYS 29 5.357 4.006 9.248 547 1HE LYS 29 2HE LYS 29 7.690 4.690 7.402 548 2HE LYS 29 1HE LYS 29 7.397 3.059 8.043 549 1HZ LYS 29 2HZ LYS 29 5.214 3.110 7.029 550 2HZ LYS 29 1HZ LYS 29 5.517 4.651 6.389 551 3HZ LYS 29 3HZ LYS 29 6.438 3.324 5.872 552 H LYS 30 H LYS 30 2.054 7.525 8.280 553 HA LYS 30 HA LYS 30 2.031 7.770 11.066 554 1HB LYS 30 2HB LYS 30 1.304 9.535 9.483 555 2HB LYS 30 1HB LYS 30 -0.112 8.578 9.049 556 1HG LYS 30 2HG LYS 30 -0.749 10.352 10.594 557 2HG LYS 30 1HG LYS 30 -0.989 8.771 11.347 558 1HD LYS 30 2HD LYS 30 -0.041 10.333 12.965 559 2HD LYS 30 1HD LYS 30 1.129 9.052 12.615 560 1HE LYS 30 2HE LYS 30 2.365 10.581 11.096 561 2HE LYS 30 1HE LYS 30 1.174 11.865 11.417 562 1HZ LYS 30 2HZ LYS 30 1.761 11.768 13.741 563 2HZ LYS 30 1HZ LYS 30 2.898 10.544 13.431 564 3HZ LYS 30 3HZ LYS 30 3.127 12.099 12.786 565 H LYS 31 H LYS 31 -0.429 6.297 8.974 566 HA LYS 31 HA LYS 31 -2.155 5.358 11.043 567 1HB LYS 31 2HB LYS 31 -1.798 4.352 8.195 568 2HB LYS 31 1HB LYS 31 -3.181 3.998 9.248 569 1HG LYS 31 2HG LYS 31 -2.363 6.730 8.166 570 2HG LYS 31 1HG LYS 31 -3.724 5.751 7.608 571 1HD LYS 31 2HD LYS 31 -4.835 6.001 9.794 572 2HD LYS 31 1HD LYS 31 -3.452 6.921 10.415 573 1HE LYS 31 2HE LYS 31 -5.244 7.788 8.097 574 2HE LYS 31 1HE LYS 31 -5.320 8.418 9.760 575 1HZ LYS 31 1HZ LYS 31 -2.976 8.567 7.952 576 2HZ LYS 31 3HZ LYS 31 -4.030 9.845 8.321 577 3HZ LYS 31 2HZ LYS 31 -3.054 9.173 9.536 578 H CYS 32 H CYS 32 0.222 3.642 9.029 579 HA CYS 32 HA CYS 32 0.234 1.173 10.444 580 1HB CYS 32 2HB CYS 32 2.343 2.565 8.739 581 2HB CYS 32 1HB CYS 32 2.547 0.931 9.388 582 H ASP 33 H ASP 33 2.471 0.428 11.382 583 HA ASP 33 HA ASP 33 3.887 2.239 13.107 584 1HB ASP 33 2HB ASP 33 2.980 1.292 15.282 585 2HB ASP 33 1HB ASP 33 1.853 2.324 14.397 586 H LYS 34 H LYS 34 4.922 0.896 14.978 587 HA LYS 34 HA LYS 34 5.705 -1.823 14.319 588 1HB LYS 34 2HB LYS 34 7.001 -0.491 12.668 589 2HB LYS 34 1HB LYS 34 7.673 0.489 13.972 590 1HG LYS 34 2HG LYS 34 9.298 -1.157 13.165 591 2HG LYS 34 1HG LYS 34 8.890 -1.461 14.857 592 1HD LYS 34 2HD LYS 34 7.330 -3.280 14.130 593 2HD LYS 34 1HD LYS 34 7.780 -2.973 12.444 594 1HE LYS 34 2HE LYS 34 9.691 -3.890 14.647 595 2HE LYS 34 1HE LYS 34 8.991 -4.930 13.385 596 1HZ LYS 34 1HZ LYS 34 10.720 -2.568 12.929 597 2HZ LYS 34 3HZ LYS 34 11.201 -4.192 12.810 598 3HZ LYS 34 2HZ LYS 34 10.055 -3.564 11.725 No H/Q in entry = 598 Start of MODEL 14 Raw file had 604 H/Q atoms Start of MODEL 14 1 1H GLY 1 2H GLY 1 6.162 -15.437 3.304 2 2H GLY 1 1H GLY 1 6.988 -13.960 3.164 3 3H GLY 1 3H GLY 1 7.205 -14.926 4.543 4 1HA GLY 1 2HA GLY 1 4.919 -14.610 5.180 5 2HA GLY 1 1HA GLY 1 5.785 -13.067 5.035 6 H VAL 2 H VAL 2 4.068 -15.346 2.912 7 HA VAL 2 HA VAL 2 3.163 -13.369 1.045 8 HB VAL 2 HB VAL 2 3.528 -15.771 0.550 9 1HG1 VAL 2 2HG1 VAL 2 2.647 -16.821 2.562 10 2HG1 VAL 2 1HG1 VAL 2 1.000 -16.283 2.161 11 3HG1 VAL 2 3HG1 VAL 2 1.827 -17.470 1.125 12 1HG2 VAL 2 1HG2 VAL 2 2.193 -14.467 -1.015 13 2HG2 VAL 2 3HG2 VAL 2 1.590 -16.137 -0.920 14 3HG2 VAL 2 2HG2 VAL 2 0.709 -14.834 -0.100 15 H ILE 3 H ILE 3 0.996 -12.814 0.578 16 HA ILE 3 HA ILE 3 -0.825 -12.671 2.933 17 HB ILE 3 HB ILE 3 -0.381 -10.773 0.609 18 1HG1 ILE 3 2HG1 ILE 3 0.023 -10.409 3.602 19 2HG1 ILE 3 1HG1 ILE 3 1.301 -10.665 2.410 20 1HG2 ILE 3 2HG2 ILE 3 -2.797 -10.838 1.076 21 2HG2 ILE 3 1HG2 ILE 3 -2.479 -10.544 2.802 22 3HG2 ILE 3 3HG2 ILE 3 -2.106 -9.293 1.599 23 1HD1 ILE 3 2HD1 ILE 3 0.733 -8.512 1.317 24 2HD1 ILE 3 1HD1 ILE 3 -0.553 -8.240 2.516 25 3HD1 ILE 3 3HD1 ILE 3 1.146 -8.290 3.030 26 HA PRO 4 HA PRO 4 -3.479 -15.151 0.327 27 1HB PRO 4 2HB PRO 4 -5.688 -15.263 1.889 28 2HB PRO 4 1HB PRO 4 -4.137 -15.967 2.456 29 1HG PRO 4 1HG PRO 4 -5.281 -13.197 3.037 30 2HG PRO 4 2HG PRO 4 -4.731 -14.436 4.218 31 1HD PRO 4 1HD PRO 4 -3.068 -12.433 3.392 32 2HD PRO 4 2HD PRO 4 -2.443 -14.091 3.694 33 H LYS 5 H LYS 5 -5.671 -15.152 -0.580 34 HA LYS 5 HA LYS 5 -6.232 -12.970 -2.229 35 1HB LYS 5 2HB LYS 5 -6.984 -15.307 -2.623 36 2HB LYS 5 1HB LYS 5 -8.110 -15.175 -1.264 37 1HG LYS 5 2HG LYS 5 -9.279 -13.302 -2.487 38 2HG LYS 5 1HG LYS 5 -8.190 -13.575 -3.856 39 1HD LYS 5 2HD LYS 5 -10.331 -14.657 -4.286 40 2HD LYS 5 1HD LYS 5 -9.081 -15.893 -4.080 41 1HE LYS 5 2HE LYS 5 -11.189 -16.523 -2.929 42 2HE LYS 5 1HE LYS 5 -9.861 -16.324 -1.765 43 1HZ LYS 5 1HZ LYS 5 -11.927 -14.301 -2.418 44 2HZ LYS 5 3HZ LYS 5 -11.871 -15.253 -1.013 45 3HZ LYS 5 2HZ LYS 5 -10.657 -14.102 -1.308 46 H LYS 6 H LYS 6 -7.899 -14.004 0.716 47 HA LYS 6 HA LYS 6 -10.027 -12.202 0.788 48 1HB LYS 6 2HB LYS 6 -9.494 -14.260 2.264 49 2HB LYS 6 1HB LYS 6 -8.516 -13.173 3.250 50 1HG LYS 6 2HG LYS 6 -11.503 -12.894 2.724 51 2HG LYS 6 1HG LYS 6 -10.775 -13.561 4.186 52 1HD LYS 6 2HD LYS 6 -9.703 -11.311 4.612 53 2HD LYS 6 1HD LYS 6 -10.606 -10.681 3.220 54 1HE LYS 6 2HE LYS 6 -12.749 -11.263 4.307 55 2HE LYS 6 1HE LYS 6 -11.864 -11.896 5.715 56 1HZ LYS 6 2HZ LYS 6 -10.907 -9.715 6.037 57 2HZ LYS 6 1HZ LYS 6 -11.764 -9.115 4.699 58 3HZ LYS 6 3HZ LYS 6 -12.605 -9.647 6.075 59 H ILE 7 H ILE 7 -6.891 -11.906 2.459 60 HA ILE 7 HA ILE 7 -7.275 -9.351 3.575 61 HB ILE 7 HB ILE 7 -4.739 -10.808 2.784 62 1HG1 ILE 7 2HG1 ILE 7 -6.075 -11.978 4.469 63 2HG1 ILE 7 1HG1 ILE 7 -4.546 -11.399 5.143 64 1HG2 ILE 7 1HG2 ILE 7 -4.969 -8.308 4.507 65 2HG2 ILE 7 3HG2 ILE 7 -3.507 -9.305 4.333 66 3HG2 ILE 7 2HG2 ILE 7 -4.164 -8.443 2.928 67 1HD1 ILE 7 2HD1 ILE 7 -5.753 -9.500 6.219 68 2HD1 ILE 7 1HD1 ILE 7 -7.286 -10.097 5.539 69 3HD1 ILE 7 3HD1 ILE 7 -6.403 -11.072 6.734 70 H TRP 8 H TRP 8 -5.821 -10.225 0.444 71 HA TRP 8 HA TRP 8 -4.997 -7.663 -0.361 72 1HB TRP 8 2HB TRP 8 -5.874 -10.110 -1.932 73 2HB TRP 8 1HB TRP 8 -5.399 -8.609 -2.753 74 HD1 TRP 8 1HD TRP 8 -3.758 -11.765 -1.974 75 HE1 TRP 8 1HE TRP 8 -1.271 -11.551 -1.626 76 HE3 TRP 8 3HE TRP 8 -3.520 -6.690 -1.309 77 HZ2 TRP 8 2HZ TRP 8 0.577 -9.472 -1.112 78 HZ3 TRP 8 3HZ TRP 8 -1.324 -5.636 -0.917 79 HH2 TRP 8 2HH TRP 8 0.723 -7.022 -0.824 80 H GLU 9 H GLU 9 -8.116 -9.237 -0.881 81 HA GLU 9 HA GLU 9 -9.335 -7.053 -2.262 82 1HB GLU 9 2HB GLU 9 -10.310 -9.595 -0.996 83 2HB GLU 9 1HB GLU 9 -11.487 -8.350 -1.427 84 1HG GLU 9 2HG GLU 9 -11.225 -10.044 -3.220 85 2HG GLU 9 1HG GLU 9 -10.796 -8.421 -3.773 86 H THR 10 H THR 10 -9.088 -7.869 1.135 87 HA THR 10 HA THR 10 -10.992 -6.023 2.181 88 HB THR 10 HB THR 10 -8.463 -7.200 3.412 89 HG1 THR 10 HG1 THR 10 -10.162 -8.665 2.771 90 1HG2 THR 10 1HG2 THR 10 -10.801 -5.837 4.823 91 2HG2 THR 10 3HG2 THR 10 -9.455 -6.691 5.614 92 3HG2 THR 10 2HG2 THR 10 -9.142 -5.202 4.697 93 H VAL 11 H VAL 11 -7.505 -5.776 1.621 94 HA VAL 11 HA VAL 11 -7.309 -3.045 2.533 95 HB VAL 11 HB VAL 11 -5.008 -3.101 1.819 96 1HG1 VAL 11 1HG1 VAL 11 -5.831 -5.630 3.293 97 2HG1 VAL 11 3HG1 VAL 11 -4.190 -4.948 3.258 98 3HG1 VAL 11 2HG1 VAL 11 -5.519 -4.031 4.002 99 1HG2 VAL 11 1HG2 VAL 11 -5.142 -4.350 -0.275 100 2HG2 VAL 11 3HG2 VAL 11 -3.953 -5.094 0.815 101 3HG2 VAL 11 2HG2 VAL 11 -5.556 -5.834 0.614 102 H CYS 12 H CYS 12 -7.970 -4.505 -0.537 103 HA CYS 12 HA CYS 12 -7.082 -2.974 -2.526 104 1HB CYS 12 2HB CYS 12 -9.843 -4.049 -2.052 105 2HB CYS 12 1HB CYS 12 -9.575 -3.009 -3.444 106 HA PRO 13 HA PRO 13 -10.123 0.741 -2.165 107 1HB PRO 13 2HB PRO 13 -11.697 1.026 0.061 108 2HB PRO 13 1HB PRO 13 -12.191 0.031 -1.345 109 1HG PRO 13 1HG PRO 13 -10.839 -0.880 1.238 110 2HG PRO 13 2HG PRO 13 -12.318 -1.531 0.457 111 1HD PRO 13 1HD PRO 13 -9.928 -2.715 0.039 112 2HD PRO 13 2HD PRO 13 -11.099 -2.534 -1.309 113 H THR 14 H THR 14 -8.973 -0.278 1.036 114 HA THR 14 HA THR 14 -8.487 2.240 2.197 115 HB THR 14 HB THR 14 -7.002 -0.386 2.672 116 HG1 THR 14 HG1 THR 14 -8.591 -0.589 4.355 117 1HG2 THR 14 1HG2 THR 14 -7.334 2.041 4.498 118 2HG2 THR 14 3HG2 THR 14 -6.570 0.498 4.948 119 3HG2 THR 14 2HG2 THR 14 -5.820 1.533 3.711 120 H VAL 15 H VAL 15 -6.066 0.030 0.801 121 HA VAL 15 HA VAL 15 -4.121 2.179 0.504 122 HB VAL 15 HB VAL 15 -2.580 0.466 -0.157 123 1HG1 VAL 15 1HG1 VAL 15 -4.305 -0.498 2.151 124 2HG1 VAL 15 3HG1 VAL 15 -2.658 -1.053 1.802 125 3HG1 VAL 15 2HG1 VAL 15 -2.947 0.650 2.232 126 1HG2 VAL 15 2HG2 VAL 15 -4.897 -1.497 -0.297 127 2HG2 VAL 15 1HG2 VAL 15 -3.931 -0.902 -1.662 128 3HG2 VAL 15 3HG2 VAL 15 -3.178 -1.918 -0.417 129 H GLU 16 H GLU 16 -6.684 1.934 -1.207 130 HA GLU 16 HA GLU 16 -5.892 1.498 -3.892 131 1HB GLU 16 2HB GLU 16 -8.262 1.511 -3.179 132 2HB GLU 16 1HB GLU 16 -8.165 3.241 -2.864 133 1HG GLU 16 2HG GLU 16 -7.726 3.676 -5.257 134 2HG GLU 16 1HG GLU 16 -7.736 1.932 -5.588 135 HA PRO 17 HA PRO 17 -5.612 6.304 -4.441 136 1HB PRO 17 2HB PRO 17 -5.068 7.834 -2.204 137 2HB PRO 17 1HB PRO 17 -6.729 7.480 -2.777 138 1HG PRO 17 1HG PRO 17 -5.103 6.017 -0.648 139 2HG PRO 17 2HG PRO 17 -6.779 6.650 -0.541 140 1HD PRO 17 1HD PRO 17 -6.378 4.065 -1.106 141 2HD PRO 17 2HD PRO 17 -7.631 4.980 -2.010 142 H TRP 18 H TRP 18 -3.680 5.069 -1.731 143 HA TRP 18 HA TRP 18 -1.274 6.455 -2.361 144 1HB TRP 18 2HB TRP 18 -1.555 3.832 -0.829 145 2HB TRP 18 1HB TRP 18 -0.167 4.940 -0.786 146 HD1 TRP 18 1HD TRP 18 -1.567 7.802 -0.315 147 HE1 TRP 18 1HE TRP 18 -2.797 8.338 1.813 148 HE3 TRP 18 3HE TRP 18 -2.482 3.021 1.241 149 HZ2 TRP 18 2HZ TRP 18 -4.026 6.895 3.921 150 HZ3 TRP 18 3HZ TRP 18 -3.727 2.656 3.348 151 HH2 TRP 18 2HH TRP 18 -4.487 4.591 4.690 152 H ALA 19 H ALA 19 -2.258 3.097 -2.979 153 HA ALA 19 HA ALA 19 0.060 2.180 -4.271 154 1HB ALA 19 1HB ALA 19 -2.833 1.327 -4.735 155 2HB ALA 19 3HB ALA 19 -1.391 0.413 -5.241 156 3HB ALA 19 2HB ALA 19 -1.720 0.665 -3.514 157 H LYS 20 H LYS 20 -2.900 3.500 -5.734 158 HA LYS 20 HA LYS 20 -2.119 3.489 -8.435 159 1HB LYS 20 2HB LYS 20 -4.082 5.090 -6.825 160 2HB LYS 20 1HB LYS 20 -3.638 5.724 -8.404 161 1HG LYS 20 2HG LYS 20 -5.516 4.527 -8.941 162 2HG LYS 20 1HG LYS 20 -4.259 3.346 -9.291 163 1HD LYS 20 2HD LYS 20 -5.847 3.375 -6.703 164 2HD LYS 20 1HD LYS 20 -6.339 2.481 -8.135 165 1HE LYS 20 2HE LYS 20 -4.258 1.130 -8.026 166 2HE LYS 20 1HE LYS 20 -3.782 1.993 -6.546 167 1HZ LYS 20 2HZ LYS 20 -5.819 1.264 -5.516 168 2HZ LYS 20 1HZ LYS 20 -6.238 0.397 -6.914 169 3HZ LYS 20 3HZ LYS 20 -4.868 -0.052 -6.015 170 H LYS 21 H LYS 21 -1.784 6.057 -6.016 171 HA LYS 21 HA LYS 21 -0.077 7.674 -7.756 172 1HB LYS 21 2HB LYS 21 -0.986 8.089 -4.881 173 2HB LYS 21 1HB LYS 21 -0.052 9.253 -5.835 174 1HG LYS 21 2HG LYS 21 -1.911 9.368 -7.494 175 2HG LYS 21 1HG LYS 21 -2.850 8.239 -6.507 176 1HD LYS 21 2HD LYS 21 -3.596 10.538 -6.105 177 2HD LYS 21 1HD LYS 21 -2.877 9.858 -4.639 178 1HE LYS 21 2HE LYS 21 -2.173 12.213 -4.994 179 2HE LYS 21 1HE LYS 21 -0.779 11.114 -5.059 180 1HZ LYS 21 1HZ LYS 21 -2.256 12.186 -7.392 181 2HZ LYS 21 3HZ LYS 21 -0.737 12.713 -6.846 182 3HZ LYS 21 2HZ LYS 21 -0.920 11.139 -7.454 183 H CYS 22 H CYS 22 1.222 5.436 -7.595 184 HA CYS 22 HA CYS 22 3.718 6.112 -6.310 185 1HB CYS 22 2HB CYS 22 2.377 5.129 -4.398 186 2HB CYS 22 1HB CYS 22 2.268 3.615 -5.310 187 H SER 23 H SER 23 5.309 4.281 -6.581 188 HA SER 23 HA SER 23 4.845 2.593 -8.965 189 1HB SER 23 2HB SER 23 7.022 4.736 -8.751 190 2HB SER 23 1HB SER 23 6.890 3.539 -10.060 191 HG SER 23 HG SER 23 4.893 5.473 -9.387 192 H GLY 24 H GLY 24 7.199 1.669 -9.517 193 1HA GLY 24 2HA GLY 24 9.132 0.520 -8.775 194 2HA GLY 24 1HA GLY 24 8.630 0.773 -7.098 195 H ASP 25 H ASP 25 9.456 -1.550 -7.382 196 HA ASP 25 HA ASP 25 8.017 -3.596 -8.665 197 1HB ASP 25 2HB ASP 25 9.764 -3.699 -6.166 198 2HB ASP 25 1HB ASP 25 9.176 -5.129 -7.031 199 H ILE 26 H ILE 26 7.771 -2.404 -5.347 200 HA ILE 26 HA ILE 26 5.909 -4.306 -4.360 201 HB ILE 26 HB ILE 26 6.297 -1.426 -3.482 202 1HG1 ILE 26 2HG1 ILE 26 8.468 -2.531 -3.505 203 2HG1 ILE 26 1HG1 ILE 26 7.934 -2.226 -1.856 204 1HG2 ILE 26 1HG2 ILE 26 5.209 -3.829 -1.958 205 2HG2 ILE 26 3HG2 ILE 26 5.547 -2.228 -1.261 206 3HG2 ILE 26 2HG2 ILE 26 4.288 -2.408 -2.501 207 1HD1 ILE 26 1HD1 ILE 26 7.794 -4.920 -3.295 208 2HD1 ILE 26 3HD1 ILE 26 8.980 -4.457 -2.052 209 3HD1 ILE 26 2HD1 ILE 26 7.263 -4.614 -1.623 210 H ALA 27 H ALA 27 5.427 -1.027 -5.642 211 HA ALA 27 HA ALA 27 2.644 -0.797 -5.401 212 1HB ALA 27 2HB ALA 27 4.104 1.083 -6.057 213 2HB ALA 27 1HB ALA 27 4.452 0.291 -7.611 214 3HB ALA 27 3HB ALA 27 2.806 0.861 -7.251 215 H THR 28 H THR 28 4.555 -2.097 -8.072 216 HA THR 28 HA THR 28 2.468 -2.792 -9.853 217 HB THR 28 HB THR 28 5.227 -4.040 -9.485 218 HG1 THR 28 HG1 THR 28 5.762 -2.545 -11.162 219 1HG2 THR 28 1HG2 THR 28 3.393 -4.099 -11.926 220 2HG2 THR 28 3HG2 THR 28 5.062 -4.711 -11.860 221 3HG2 THR 28 2HG2 THR 28 3.793 -5.493 -10.895 222 H TYR 29 H TYR 29 4.079 -4.653 -7.313 223 HA TYR 29 HA TYR 29 2.945 -7.196 -7.785 224 1HB TYR 29 2HB TYR 29 4.832 -7.014 -6.325 225 2HB TYR 29 1HB TYR 29 4.014 -5.856 -5.274 226 HD1 TYR 29 1HD TYR 29 3.346 -9.328 -6.609 227 HD2 TYR 29 2HD TYR 29 3.345 -6.682 -3.228 228 HE1 TYR 29 1HE TYR 29 2.544 -11.169 -5.165 229 HE2 TYR 29 2HE TYR 29 2.555 -8.525 -1.784 230 HH TYR 29 HH TYR 29 1.865 -11.766 -3.110 231 H ILE 30 H ILE 30 2.018 -4.826 -5.317 232 HA ILE 30 HA ILE 30 -0.364 -5.978 -4.418 233 HB ILE 30 HB ILE 30 0.497 -3.068 -4.596 234 1HG1 ILE 30 2HG1 ILE 30 0.568 -5.006 -2.249 235 2HG1 ILE 30 1HG1 ILE 30 1.954 -4.634 -3.281 236 1HG2 ILE 30 1HG2 ILE 30 -1.796 -4.242 -2.963 237 2HG2 ILE 30 3HG2 ILE 30 -1.179 -2.579 -2.828 238 3HG2 ILE 30 2HG2 ILE 30 -1.946 -3.115 -4.332 239 1HD1 ILE 30 1HD1 ILE 30 0.459 -2.615 -1.542 240 2HD1 ILE 30 3HD1 ILE 30 2.041 -3.338 -1.183 241 3HD1 ILE 30 2HD1 ILE 30 1.862 -2.267 -2.587 242 H LYS 31 H LYS 31 0.210 -3.903 -7.197 243 HA LYS 31 HA LYS 31 -2.391 -3.222 -7.991 244 1HB LYS 31 2HB LYS 31 0.098 -2.827 -9.055 245 2HB LYS 31 1HB LYS 31 -0.466 -4.108 -10.127 246 1HG LYS 31 2HG LYS 31 -1.189 -2.291 -11.317 247 2HG LYS 31 1HG LYS 31 -2.626 -2.559 -10.322 248 1HD LYS 31 2HD LYS 31 -0.411 -0.524 -9.814 249 2HD LYS 31 1HD LYS 31 -2.048 -0.175 -10.382 250 1HE LYS 31 2HE LYS 31 -2.977 -0.926 -8.206 251 2HE LYS 31 1HE LYS 31 -1.335 -1.302 -7.634 252 1HZ LYS 31 1HZ LYS 31 -2.290 1.358 -8.510 253 2HZ LYS 31 3HZ LYS 31 -2.054 0.867 -6.903 254 3HZ LYS 31 2HZ LYS 31 -0.728 0.990 -7.956 255 H ARG 32 H ARG 32 -0.482 -6.100 -8.752 256 HA ARG 32 HA ARG 32 -2.467 -7.494 -10.265 257 1HB ARG 32 2HB ARG 32 -0.019 -7.969 -10.362 258 2HB ARG 32 1HB ARG 32 -0.085 -8.602 -8.709 259 1HG ARG 32 2HG ARG 32 -1.699 -10.357 -9.464 260 2HG ARG 32 1HG ARG 32 -1.559 -9.735 -11.118 261 1HD ARG 32 2HD ARG 32 0.843 -10.304 -11.154 262 2HD ARG 32 1HD ARG 32 0.733 -10.900 -9.476 263 HE ARG 32 HE ARG 32 -1.227 -12.260 -10.957 264 1HH1 ARG 32 2HH2 ARG 32 2.269 -11.970 -10.874 265 2HH1 ARG 32 1HH2 ARG 32 2.534 -13.567 -11.492 266 1HH2 ARG 32 2HH1 ARG 32 -0.865 -14.341 -11.780 267 2HH2 ARG 32 1HH1 ARG 32 0.755 -14.910 -12.004 268 H GLU 33 H GLU 33 -1.405 -7.810 -6.869 269 HA GLU 33 HA GLU 33 -2.913 -10.072 -6.178 270 1HB GLU 33 2HB GLU 33 -2.132 -7.758 -4.354 271 2HB GLU 33 1HB GLU 33 -2.601 -9.388 -3.858 272 1HG GLU 33 2HG GLU 33 -0.088 -8.663 -5.412 273 2HG GLU 33 1HG GLU 33 -0.168 -9.111 -3.707 274 H CYS 34 H CYS 34 -3.719 -6.698 -5.388 275 HA CYS 34 HA CYS 34 -6.423 -7.188 -4.636 276 1HB CYS 34 2HB CYS 34 -5.398 -5.149 -3.896 277 2HB CYS 34 1HB CYS 34 -4.965 -4.677 -5.552 278 H GLY 35 H GLY 35 -5.110 -5.723 -7.605 279 1HA GLY 35 2HA GLY 35 -7.666 -5.398 -8.856 280 2HA GLY 35 1HA GLY 35 -6.092 -5.143 -9.618 281 H LYS 36 H LYS 36 -4.883 -7.245 -10.065 282 HA LYS 36 HA LYS 36 -6.560 -8.840 -11.842 283 1HB LYS 36 2HB LYS 36 -4.207 -7.875 -12.316 284 2HB LYS 36 1HB LYS 36 -3.588 -9.199 -11.334 285 1HG LYS 36 2HG LYS 36 -5.331 -9.570 -13.807 286 2HG LYS 36 1HG LYS 36 -3.568 -9.578 -13.841 287 1HD LYS 36 2HD LYS 36 -5.297 -11.584 -12.321 288 2HD LYS 36 1HD LYS 36 -4.557 -11.851 -13.900 289 1HE LYS 36 2HE LYS 36 -2.299 -11.632 -12.942 290 2HE LYS 36 1HE LYS 36 -2.988 -11.286 -11.341 291 1HZ LYS 36 2HZ LYS 36 -4.039 -13.438 -11.368 292 2HZ LYS 36 1HZ LYS 36 -3.376 -13.774 -12.895 293 3HZ LYS 36 3HZ LYS 36 -2.356 -13.581 -11.551 294 H LEU 37 H LEU 37 -7.817 -9.740 -10.099 295 HA LEU 37 HA LEU 37 -6.772 -11.539 -8.132 296 1HB LEU 37 2HB LEU 37 -9.170 -10.281 -8.619 297 2HB LEU 37 1HB LEU 37 -9.562 -11.913 -9.151 298 HG LEU 37 HG LEU 37 -8.528 -11.119 -6.411 299 1HD1 LEU 37 1HD1 LEU 37 -11.314 -11.967 -7.292 300 2HD1 LEU 37 3HD1 LEU 37 -10.804 -11.709 -5.608 301 3HD1 LEU 37 2HD1 LEU 37 -10.812 -10.347 -6.750 302 1HD2 LEU 37 2HD2 LEU 37 -9.409 -13.864 -7.382 303 2HD2 LEU 37 1HD2 LEU 37 -7.773 -13.380 -6.860 304 3HD2 LEU 37 3HD2 LEU 37 -9.100 -13.422 -5.688 305 1H TRP 1 2H TRP 1 -12.922 -4.012 7.901 306 2H TRP 1 1H TRP 1 -12.959 -2.337 8.169 307 3H TRP 1 3H TRP 1 -12.604 -2.941 6.621 308 HA TRP 1 HA TRP 1 -10.586 -3.938 7.437 309 1HB TRP 1 2HB TRP 1 -11.143 -1.204 6.959 310 2HB TRP 1 1HB TRP 1 -10.172 -1.190 8.443 311 HD1 TRP 1 1HD TRP 1 -9.930 -3.187 4.993 312 HE1 TRP 1 1HE TRP 1 -7.528 -3.206 4.224 313 HE3 TRP 1 3HE TRP 1 -7.890 -0.522 8.852 314 HZ2 TRP 1 2HZ TRP 1 -5.071 -2.108 5.091 315 HZ3 TRP 1 3HZ TRP 1 -5.472 -0.005 8.806 316 HH2 TRP 1 2HH TRP 1 -4.064 -0.802 6.936 317 H SER 2 H SER 2 -8.864 -3.290 9.226 318 HA SER 2 HA SER 2 -9.886 -3.116 11.945 319 1HB SER 2 2HB SER 2 -10.451 -5.493 11.283 320 2HB SER 2 1HB SER 2 -8.727 -5.776 10.967 321 HG SER 2 HG SER 2 -9.343 -6.452 13.088 322 H THR 3 H THR 3 -8.210 -3.449 13.548 323 HA THR 3 HA THR 3 -5.641 -2.334 12.994 324 HB THR 3 HB THR 3 -6.597 -4.006 15.365 325 HG1 THR 3 HG1 THR 3 -6.509 -1.180 14.945 326 1HG2 THR 3 1HG2 THR 3 -4.239 -2.078 15.164 327 2HG2 THR 3 3HG2 THR 3 -4.797 -2.886 16.648 328 3HG2 THR 3 2HG2 THR 3 -4.115 -3.846 15.317 329 H ILE 4 H ILE 4 -6.821 -5.634 13.435 330 HA ILE 4 HA ILE 4 -4.401 -7.076 13.240 331 HB ILE 4 HB ILE 4 -7.193 -7.826 12.277 332 1HG1 ILE 4 2HG1 ILE 4 -5.830 -8.380 14.941 333 2HG1 ILE 4 1HG1 ILE 4 -7.108 -7.189 14.667 334 1HG2 ILE 4 2HG2 ILE 4 -5.518 -9.313 11.268 335 2HG2 ILE 4 1HG2 ILE 4 -4.806 -9.632 12.866 336 3HG2 ILE 4 3HG2 ILE 4 -6.454 -10.188 12.490 337 1HD1 ILE 4 2HD1 ILE 4 -8.680 -9.007 14.040 338 2HD1 ILE 4 1HD1 ILE 4 -7.403 -10.211 14.341 339 3HD1 ILE 4 3HD1 ILE 4 -8.031 -9.227 15.681 340 H VAL 5 H VAL 5 -6.763 -6.291 10.713 341 HA VAL 5 HA VAL 5 -5.387 -7.179 8.436 342 HB VAL 5 HB VAL 5 -7.304 -4.837 8.781 343 1HG1 VAL 5 1HG1 VAL 5 -6.470 -6.231 6.200 344 2HG1 VAL 5 3HG1 VAL 5 -7.770 -5.028 6.358 345 3HG1 VAL 5 2HG1 VAL 5 -6.086 -4.557 6.660 346 1HG2 VAL 5 1HG2 VAL 5 -8.279 -7.001 9.448 347 2HG2 VAL 5 3HG2 VAL 5 -9.026 -6.407 7.947 348 3HG2 VAL 5 2HG2 VAL 5 -7.809 -7.707 7.886 349 H LYS 6 H LYS 6 -5.231 -4.087 10.117 350 HA LYS 6 HA LYS 6 -3.676 -2.598 8.295 351 1HB LYS 6 2HB LYS 6 -4.893 -1.637 10.198 352 2HB LYS 6 1HB LYS 6 -3.797 -2.421 11.343 353 1HG LYS 6 2HG LYS 6 -1.902 -1.105 10.320 354 2HG LYS 6 1HG LYS 6 -3.094 -0.236 9.344 355 1HD LYS 6 2HD LYS 6 -2.957 -0.263 12.389 356 2HD LYS 6 1HD LYS 6 -2.355 1.031 11.353 357 1HE LYS 6 2HE LYS 6 -4.455 1.784 12.203 358 2HE LYS 6 1HE LYS 6 -4.750 1.336 10.512 359 1HZ LYS 6 1HZ LYS 6 -5.300 -0.369 12.871 360 2HZ LYS 6 3HZ LYS 6 -6.456 0.510 11.991 361 3HZ LYS 6 2HZ LYS 6 -5.623 -0.770 11.255 362 H LEU 7 H LEU 7 -2.556 -4.202 11.270 363 HA LEU 7 HA LEU 7 0.175 -3.812 11.027 364 1HB LEU 7 2HB LEU 7 -1.347 -6.171 12.208 365 2HB LEU 7 1HB LEU 7 0.384 -5.897 12.451 366 HG LEU 7 HG LEU 7 -1.805 -3.937 13.254 367 1HD1 LEU 7 2HD1 LEU 7 -1.972 -5.975 14.607 368 2HD1 LEU 7 1HD1 LEU 7 -0.237 -5.884 14.994 369 3HD1 LEU 7 3HD1 LEU 7 -1.350 -4.628 15.586 370 1HD2 LEU 7 2HD2 LEU 7 1.173 -3.943 13.890 371 2HD2 LEU 7 1HD2 LEU 7 0.325 -2.803 12.818 372 3HD2 LEU 7 3HD2 LEU 7 -0.026 -2.813 14.558 373 H THR 8 H THR 8 -1.744 -6.425 9.635 374 HA THR 8 HA THR 8 0.335 -8.043 8.618 375 HB THR 8 HB THR 8 -2.490 -7.583 7.563 376 HG1 THR 8 HG1 THR 8 -2.307 -8.351 9.738 377 1HG2 THR 8 1HG2 THR 8 -0.607 -9.926 7.024 378 2HG2 THR 8 3HG2 THR 8 -2.314 -9.823 6.532 379 3HG2 THR 8 2HG2 THR 8 -1.119 -8.710 5.830 380 H ILE 9 H ILE 9 -1.533 -5.484 6.982 381 HA ILE 9 HA ILE 9 -0.082 -5.806 4.510 382 HB ILE 9 HB ILE 9 -2.474 -5.208 4.624 383 1HG1 ILE 9 2HG1 ILE 9 -2.468 -3.471 2.832 384 2HG1 ILE 9 1HG1 ILE 9 -0.739 -3.237 3.107 385 1HG2 ILE 9 1HG2 ILE 9 -1.537 -2.475 5.569 386 2HG2 ILE 9 3HG2 ILE 9 -3.175 -2.870 5.008 387 3HG2 ILE 9 2HG2 ILE 9 -2.536 -3.639 6.471 388 1HD1 ILE 9 1HD1 ILE 9 -2.047 -5.843 2.204 389 2HD1 ILE 9 3HD1 ILE 9 -1.144 -4.712 1.168 390 3HD1 ILE 9 2HD1 ILE 9 -0.301 -5.595 2.459 391 H CYS 10 H CYS 10 0.245 -3.659 7.237 392 HA CYS 10 HA CYS 10 1.268 -1.343 6.144 393 1HB CYS 10 2HB CYS 10 2.131 -2.596 8.767 394 2HB CYS 10 1HB CYS 10 2.478 -0.939 8.269 395 HA PRO 11 HA PRO 11 5.882 -2.857 6.600 396 1HB PRO 11 2HB PRO 11 6.275 -5.561 6.044 397 2HB PRO 11 1HB PRO 11 6.158 -4.870 7.695 398 1HG PRO 11 1HG PRO 11 3.958 -6.128 6.000 399 2HG PRO 11 2HG PRO 11 4.390 -6.465 7.710 400 1HD PRO 11 1HD PRO 11 2.362 -4.817 7.193 401 2HD PRO 11 2HD PRO 11 3.549 -4.343 8.453 402 H THR 12 H THR 12 3.839 -4.781 4.429 403 HA THR 12 HA THR 12 5.431 -4.714 2.095 404 HB THR 12 HB THR 12 2.377 -4.682 2.235 405 HG1 THR 12 HG1 THR 12 4.219 -6.864 2.376 406 1HG2 THR 12 2HG2 THR 12 3.296 -4.390 -0.060 407 2HG2 THR 12 1HG2 THR 12 4.274 -5.860 0.148 408 3HG2 THR 12 3HG2 THR 12 2.496 -5.967 0.128 409 H LEU 13 H LEU 13 2.844 -2.545 3.187 410 HA LEU 13 HA LEU 13 2.837 -0.737 1.016 411 1HB LEU 13 2HB LEU 13 2.147 -0.188 3.935 412 2HB LEU 13 1HB LEU 13 1.701 0.816 2.548 413 HG LEU 13 HG LEU 13 0.818 -2.051 2.953 414 1HD1 LEU 13 2HD1 LEU 13 -0.176 -0.602 4.661 415 2HD1 LEU 13 1HD1 LEU 13 -0.726 0.535 3.408 416 3HD1 LEU 13 3HD1 LEU 13 -1.412 -1.106 3.492 417 1HD2 LEU 13 1HD2 LEU 13 0.895 -1.448 0.576 418 2HD2 LEU 13 3HD2 LEU 13 -0.786 -1.611 1.120 419 3HD2 LEU 13 2HD2 LEU 13 -0.077 0.006 0.895 420 H LYS 14 H LYS 14 4.771 -0.747 3.972 421 HA LYS 14 HA LYS 14 5.943 1.837 3.710 422 1HB LYS 14 2HB LYS 14 6.914 -0.697 5.086 423 2HB LYS 14 1HB LYS 14 7.765 0.839 5.205 424 1HG LYS 14 2HG LYS 14 4.924 0.241 6.150 425 2HG LYS 14 1HG LYS 14 6.344 0.455 7.171 426 1HD LYS 14 2HD LYS 14 5.077 2.624 5.447 427 2HD LYS 14 1HD LYS 14 4.816 2.416 7.177 428 1HE LYS 14 2HE LYS 14 6.403 4.185 6.961 429 2HE LYS 14 1HE LYS 14 7.340 2.768 7.477 430 1HZ LYS 14 1HZ LYS 14 7.042 3.722 4.689 431 2HZ LYS 14 3HZ LYS 14 8.403 3.954 5.679 432 3HZ LYS 14 2HZ LYS 14 7.963 2.391 5.193 433 H SER 15 H SER 15 6.888 -1.349 2.515 434 HA SER 15 HA SER 15 9.342 -0.650 1.299 435 1HB SER 15 2HB SER 15 7.328 -2.744 0.348 436 2HB SER 15 1HB SER 15 9.046 -2.653 -0.090 437 HG SER 15 HG SER 15 8.038 -2.988 2.561 438 H MET 16 H MET 16 6.025 -0.614 0.046 439 HA MET 16 HA MET 16 6.498 0.371 -2.562 440 1HB MET 16 2HB MET 16 4.260 -0.452 -1.539 441 2HB MET 16 1HB MET 16 4.113 1.160 -0.829 442 1HG MET 16 2HG MET 16 4.605 1.907 -3.360 443 2HG MET 16 1HG MET 16 3.920 0.317 -3.695 444 1HE MET 16 1HE MET 16 1.752 -0.141 -1.468 445 2HE MET 16 3HE MET 16 0.298 0.567 -2.210 446 3HE MET 16 2HE MET 16 1.416 -0.396 -3.200 447 H ALA 17 H ALA 17 6.091 1.999 0.518 448 HA ALA 17 HA ALA 17 5.735 4.668 -0.306 449 1HB ALA 17 2HB ALA 17 5.221 3.893 1.968 450 2HB ALA 17 1HB ALA 17 6.947 3.599 2.281 451 3HB ALA 17 3HB ALA 17 6.366 5.253 2.020 452 H LYS 18 H LYS 18 8.663 2.788 0.180 453 HA LYS 18 HA LYS 18 10.657 4.701 0.312 454 1HB LYS 18 2HB LYS 18 10.748 2.147 -1.340 455 2HB LYS 18 1HB LYS 18 12.149 3.103 -0.841 456 1HG LYS 18 2HG LYS 18 11.329 2.692 1.591 457 2HG LYS 18 1HG LYS 18 10.292 1.440 0.892 458 1HD LYS 18 2HD LYS 18 13.336 1.571 0.735 459 2HD LYS 18 1HD LYS 18 12.391 0.478 1.749 460 1HE LYS 18 2HE LYS 18 12.342 0.452 -1.305 461 2HE LYS 18 1HE LYS 18 13.336 -0.621 -0.297 462 1HZ LYS 18 1HZ LYS 18 10.385 -0.422 -0.206 463 2HZ LYS 18 3HZ LYS 18 11.271 -1.657 -0.962 464 3HZ LYS 18 2HZ LYS 18 11.346 -1.465 0.724 465 H LYS 19 H LYS 19 8.867 3.677 -2.543 466 HA LYS 19 HA LYS 19 9.915 6.035 -4.024 467 1HB LYS 19 2HB LYS 19 11.107 3.920 -4.697 468 2HB LYS 19 1HB LYS 19 9.553 3.249 -5.211 469 1HG LYS 19 2HG LYS 19 9.321 5.096 -6.877 470 2HG LYS 19 1HG LYS 19 10.881 5.749 -6.350 471 1HD LYS 19 2HD LYS 19 11.995 3.645 -7.072 472 2HD LYS 19 1HD LYS 19 10.432 2.999 -7.595 473 1HE LYS 19 2HE LYS 19 11.688 3.849 -9.531 474 2HE LYS 19 1HE LYS 19 10.237 4.843 -9.267 475 1HZ LYS 19 2HZ LYS 19 11.597 6.439 -8.096 476 2HZ LYS 19 1HZ LYS 19 12.981 5.492 -8.355 477 3HZ LYS 19 3HZ LYS 19 12.174 6.196 -9.673 478 H CYS 20 H CYS 20 7.714 6.524 -2.874 479 HA CYS 20 HA CYS 20 5.580 6.189 -4.929 480 1HB CYS 20 2HB CYS 20 5.376 6.957 -1.996 481 2HB CYS 20 1HB CYS 20 4.029 7.069 -3.140 482 H GLU 21 H GLU 21 4.108 8.006 -5.137 483 HA GLU 21 HA GLU 21 5.550 10.323 -6.099 484 1HB GLU 21 2HB GLU 21 2.546 9.829 -5.837 485 2HB GLU 21 1HB GLU 21 3.320 11.056 -6.850 486 1HG GLU 21 2HG GLU 21 4.313 9.338 -8.279 487 2HG GLU 21 1HG GLU 21 3.722 8.051 -7.216 488 H GLY 22 H GLY 22 5.003 12.494 -5.583 489 1HA GLY 22 2HA GLY 22 4.812 14.329 -4.200 490 2HA GLY 22 1HA GLY 22 3.240 13.615 -3.841 491 H SER 23 H SER 23 2.868 12.703 -1.924 492 HA SER 23 HA SER 23 5.003 12.098 -0.004 493 1HB SER 23 2HB SER 23 4.002 13.497 1.787 494 2HB SER 23 1HB SER 23 4.556 14.496 0.426 495 HG SER 23 HG SER 23 1.866 13.627 0.881 496 H ILE 24 H ILE 24 3.039 10.685 -1.534 497 HA ILE 24 HA ILE 24 0.952 9.551 -0.008 498 HB ILE 24 HB ILE 24 2.734 8.508 -2.233 499 1HG1 ILE 24 2HG1 ILE 24 1.384 10.418 -2.882 500 2HG1 ILE 24 1HG1 ILE 24 0.856 8.962 -3.724 501 1HG2 ILE 24 1HG2 ILE 24 0.242 7.164 -1.158 502 2HG2 ILE 24 3HG2 ILE 24 1.071 6.730 -2.673 503 3HG2 ILE 24 2HG2 ILE 24 1.901 6.529 -1.117 504 1HD1 ILE 24 1HD1 ILE 24 -0.544 10.217 -1.319 505 2HD1 ILE 24 3HD1 ILE 24 -1.075 10.314 -3.009 506 3HD1 ILE 24 2HD1 ILE 24 -1.072 8.746 -2.173 507 H ALA 25 H ALA 25 4.355 8.717 -0.344 508 HA ALA 25 HA ALA 25 4.659 6.430 1.180 509 1HB ALA 25 2HB ALA 25 6.483 7.581 -0.044 510 2HB ALA 25 1HB ALA 25 6.447 8.913 1.130 511 3HB ALA 25 3HB ALA 25 6.959 7.289 1.649 512 H THR 26 H THR 26 4.565 9.783 2.320 513 HA THR 26 HA THR 26 4.935 9.371 5.089 514 HB THR 26 HB THR 26 3.261 11.528 3.721 515 HG1 THR 26 HG1 THR 26 5.267 12.683 3.768 516 1HG2 THR 26 1HG2 THR 26 4.695 11.562 6.413 517 2HG2 THR 26 3HG2 THR 26 3.850 12.936 5.663 518 3HG2 THR 26 2HG2 THR 26 2.934 11.503 6.176 519 H MET 27 H MET 27 1.976 9.521 3.150 520 HA MET 27 HA MET 27 0.055 9.308 5.201 521 1HB MET 27 2HB MET 27 -0.157 8.268 2.343 522 2HB MET 27 1HB MET 27 -1.500 8.577 3.453 523 1HG MET 27 2HG MET 27 -0.986 10.970 3.487 524 2HG MET 27 1HG MET 27 0.431 10.711 2.457 525 1HE MET 27 2HE MET 27 -1.642 12.892 1.710 526 2HE MET 27 1HE MET 27 -0.256 12.455 0.680 527 3HE MET 27 3HE MET 27 -1.886 12.581 -0.027 528 H ILE 28 H ILE 28 1.689 6.752 3.343 529 HA ILE 28 HA ILE 28 0.312 4.491 4.264 530 HB ILE 28 HB ILE 28 3.250 4.863 3.591 531 1HG1 ILE 28 2HG1 ILE 28 1.825 5.304 1.684 532 2HG1 ILE 28 1HG1 ILE 28 2.722 3.802 1.446 533 1HG2 ILE 28 1HG2 ILE 28 1.782 2.241 4.017 534 2HG2 ILE 28 3HG2 ILE 28 3.417 2.412 3.324 535 3HG2 ILE 28 2HG2 ILE 28 3.105 2.895 5.004 536 1HD1 ILE 28 2HD1 ILE 28 0.686 2.495 2.067 537 2HD1 ILE 28 1HD1 ILE 28 -0.209 4.017 2.276 538 3HD1 ILE 28 3HD1 ILE 28 0.402 3.551 0.671 539 H LYS 29 H LYS 29 3.235 5.970 5.629 540 HA LYS 29 HA LYS 29 3.467 4.361 7.945 541 1HB LYS 29 2HB LYS 29 5.232 5.882 7.026 542 2HB LYS 29 1HB LYS 29 4.291 7.277 7.574 543 1HG LYS 29 2HG LYS 29 4.490 6.506 9.924 544 2HG LYS 29 1HG LYS 29 5.417 5.097 9.389 545 1HD LYS 29 2HD LYS 29 6.271 8.006 9.054 546 2HD LYS 29 1HD LYS 29 6.855 6.906 10.313 547 1HE LYS 29 2HE LYS 29 7.837 5.429 8.555 548 2HE LYS 29 1HE LYS 29 7.278 6.562 7.303 549 1HZ LYS 29 2HZ LYS 29 8.593 8.285 8.328 550 2HZ LYS 29 1HZ LYS 29 9.130 7.204 9.522 551 3HZ LYS 29 3HZ LYS 29 9.565 6.959 7.898 552 H LYS 30 H LYS 30 1.703 7.349 7.345 553 HA LYS 30 HA LYS 30 1.159 8.138 10.002 554 1HB LYS 30 2HB LYS 30 0.962 9.556 7.945 555 2HB LYS 30 1HB LYS 30 -0.480 8.657 7.477 556 1HG LYS 30 2HG LYS 30 -1.175 10.735 8.489 557 2HG LYS 30 1HG LYS 30 -1.591 9.421 9.600 558 1HD LYS 30 2HD LYS 30 0.408 9.916 10.971 559 2HD LYS 30 1HD LYS 30 0.891 11.185 9.833 560 1HE LYS 30 2HE LYS 30 -0.161 12.200 11.796 561 2HE LYS 30 1HE LYS 30 -1.213 12.435 10.381 562 1HZ LYS 30 2HZ LYS 30 -2.500 10.532 11.075 563 2HZ LYS 30 1HZ LYS 30 -1.499 10.315 12.430 564 3HZ LYS 30 3HZ LYS 30 -2.458 11.713 12.299 565 H LYS 31 H LYS 31 -1.021 6.546 7.675 566 HA LYS 31 HA LYS 31 -3.064 6.002 9.638 567 1HB LYS 31 2HB LYS 31 -2.692 5.108 6.757 568 2HB LYS 31 1HB LYS 31 -4.072 4.624 7.744 569 1HG LYS 31 2HG LYS 31 -4.748 6.470 6.356 570 2HG LYS 31 1HG LYS 31 -4.682 7.031 8.032 571 1HD LYS 31 2HD LYS 31 -2.526 8.142 7.607 572 2HD LYS 31 1HD LYS 31 -2.523 7.522 5.942 573 1HE LYS 31 2HE LYS 31 -4.539 8.863 5.438 574 2HE LYS 31 1HE LYS 31 -4.556 9.470 7.113 575 1HZ LYS 31 1HZ LYS 31 -2.349 9.813 5.163 576 2HZ LYS 31 3HZ LYS 31 -3.471 11.005 5.618 577 3HZ LYS 31 2HZ LYS 31 -2.372 10.393 6.760 578 H CYS 32 H CYS 32 -0.893 3.920 7.750 579 HA CYS 32 HA CYS 32 -1.728 1.523 9.204 580 1HB CYS 32 2HB CYS 32 -1.168 1.858 6.635 581 2HB CYS 32 1HB CYS 32 0.493 1.564 7.154 582 H ASP 33 H ASP 33 -0.876 2.537 11.230 583 HA ASP 33 HA ASP 33 1.540 1.224 12.054 584 1HB ASP 33 2HB ASP 33 2.524 3.214 10.865 585 2HB ASP 33 1HB ASP 33 1.580 4.284 11.917 586 H LYS 34 H LYS 34 2.068 1.716 14.307 587 HA LYS 34 HA LYS 34 -0.006 3.025 15.953 588 1HB LYS 34 2HB LYS 34 0.941 0.152 16.399 589 2HB LYS 34 1HB LYS 34 -0.104 1.089 17.481 590 1HG LYS 34 2HG LYS 34 -1.861 1.183 15.773 591 2HG LYS 34 1HG LYS 34 -0.824 0.337 14.620 592 1HD LYS 34 2HD LYS 34 -2.427 -1.228 15.472 593 2HD LYS 34 1HD LYS 34 -0.833 -1.668 16.084 594 1HE LYS 34 2HE LYS 34 -2.837 -0.089 17.745 595 2HE LYS 34 1HE LYS 34 -2.768 -1.864 17.741 596 1HZ LYS 34 2HZ LYS 34 -0.467 -1.728 18.427 597 2HZ LYS 34 1HZ LYS 34 -0.552 -0.033 18.468 598 3HZ LYS 34 3HZ LYS 34 -1.492 -0.953 19.539 No H/Q in entry = 598 Start of MODEL 15 Raw file had 604 H/Q atoms Start of MODEL 15 1 1H GLY 1 1H GLY 1 0.055 -18.231 1.932 2 2H GLY 1 3H GLY 1 0.839 -19.175 0.756 3 3H GLY 1 2H GLY 1 1.595 -18.871 2.247 4 1HA GLY 1 2HA GLY 1 2.549 -17.526 0.505 5 2HA GLY 1 1HA GLY 1 0.941 -16.858 0.179 6 H VAL 2 H VAL 2 2.592 -15.005 0.598 7 HA VAL 2 HA VAL 2 3.286 -14.245 3.244 8 HB VAL 2 HB VAL 2 4.330 -13.332 1.228 9 1HG1 VAL 2 2HG1 VAL 2 2.423 -13.059 -0.273 10 2HG1 VAL 2 1HG1 VAL 2 1.771 -11.755 0.750 11 3HG1 VAL 2 3HG1 VAL 2 3.313 -11.530 -0.101 12 1HG2 VAL 2 1HG2 VAL 2 4.623 -12.130 3.308 13 2HG2 VAL 2 3HG2 VAL 2 4.519 -10.976 1.961 14 3HG2 VAL 2 2HG2 VAL 2 3.125 -11.211 3.038 15 H ILE 3 H ILE 3 0.520 -13.400 1.226 16 HA ILE 3 HA ILE 3 -1.100 -12.740 3.610 17 HB ILE 3 HB ILE 3 -0.631 -10.951 1.200 18 1HG1 ILE 3 2HG1 ILE 3 -0.093 -10.498 4.152 19 2HG1 ILE 3 1HG1 ILE 3 1.104 -10.742 2.880 20 1HG2 ILE 3 2HG2 ILE 3 -3.031 -10.903 1.698 21 2HG2 ILE 3 1HG2 ILE 3 -2.683 -10.539 3.407 22 3HG2 ILE 3 3HG2 ILE 3 -2.282 -9.359 2.141 23 1HD1 ILE 3 2HD1 ILE 3 0.468 -8.612 1.817 24 2HD1 ILE 3 1HD1 ILE 3 -0.750 -8.332 3.086 25 3HD1 ILE 3 3HD1 ILE 3 0.976 -8.374 3.502 26 HA PRO 4 HA PRO 4 -3.858 -15.198 1.104 27 1HB PRO 4 2HB PRO 4 -6.094 -15.126 2.632 28 2HB PRO 4 1HB PRO 4 -4.584 -15.867 3.260 29 1HG PRO 4 1HG PRO 4 -5.608 -13.021 3.676 30 2HG PRO 4 2HG PRO 4 -5.130 -14.218 4.928 31 1HD PRO 4 1HD PRO 4 -3.366 -12.340 4.024 32 2HD PRO 4 2HD PRO 4 -2.824 -14.006 4.421 33 H LYS 5 H LYS 5 -6.005 -15.170 0.138 34 HA LYS 5 HA LYS 5 -6.511 -13.032 -1.590 35 1HB LYS 5 2HB LYS 5 -7.275 -15.364 -1.939 36 2HB LYS 5 1HB LYS 5 -8.411 -15.200 -0.592 37 1HG LYS 5 2HG LYS 5 -9.627 -13.420 -1.846 38 2HG LYS 5 1HG LYS 5 -8.485 -13.600 -3.184 39 1HD LYS 5 2HD LYS 5 -10.538 -14.798 -3.716 40 2HD LYS 5 1HD LYS 5 -9.229 -15.963 -3.480 41 1HE LYS 5 2HE LYS 5 -10.065 -16.465 -1.198 42 2HE LYS 5 1HE LYS 5 -11.363 -15.263 -1.406 43 1HZ LYS 5 2HZ LYS 5 -12.175 -16.532 -3.272 44 2HZ LYS 5 1HZ LYS 5 -10.936 -17.676 -3.073 45 3HZ LYS 5 3HZ LYS 5 -12.122 -17.491 -1.872 46 H LYS 6 H LYS 6 -8.157 -13.928 1.407 47 HA LYS 6 HA LYS 6 -10.251 -12.102 1.471 48 1HB LYS 6 2HB LYS 6 -10.017 -13.962 3.055 49 2HB LYS 6 1HB LYS 6 -8.591 -13.208 3.774 50 1HG LYS 6 2HG LYS 6 -10.589 -12.896 5.186 51 2HG LYS 6 1HG LYS 6 -9.942 -11.351 4.628 52 1HD LYS 6 2HD LYS 6 -12.394 -11.350 4.533 53 2HD LYS 6 1HD LYS 6 -11.710 -11.196 2.912 54 1HE LYS 6 2HE LYS 6 -13.638 -12.732 2.902 55 2HE LYS 6 1HE LYS 6 -12.151 -13.617 2.493 56 1HZ LYS 6 2HZ LYS 6 -12.006 -14.335 4.782 57 2HZ LYS 6 1HZ LYS 6 -13.432 -13.495 5.164 58 3HZ LYS 6 3HZ LYS 6 -13.484 -14.811 4.091 59 H ILE 7 H ILE 7 -7.039 -11.694 2.970 60 HA ILE 7 HA ILE 7 -7.426 -9.066 3.931 61 HB ILE 7 HB ILE 7 -4.901 -10.541 3.154 62 1HG1 ILE 7 2HG1 ILE 7 -6.138 -11.566 5.002 63 2HG1 ILE 7 1HG1 ILE 7 -4.582 -10.919 5.536 64 1HG2 ILE 7 1HG2 ILE 7 -5.107 -7.891 4.643 65 2HG2 ILE 7 3HG2 ILE 7 -3.629 -8.866 4.486 66 3HG2 ILE 7 2HG2 ILE 7 -4.378 -8.159 3.043 67 1HD1 ILE 7 2HD1 ILE 7 -5.749 -8.937 6.500 68 2HD1 ILE 7 1HD1 ILE 7 -7.309 -9.599 5.960 69 3HD1 ILE 7 3HD1 ILE 7 -6.355 -10.456 7.190 70 H TRP 8 H TRP 8 -6.004 -10.157 0.853 71 HA TRP 8 HA TRP 8 -5.238 -7.671 -0.173 72 1HB TRP 8 2HB TRP 8 -6.187 -10.202 -1.573 73 2HB TRP 8 1HB TRP 8 -5.599 -8.784 -2.464 74 HD1 TRP 8 1HD TRP 8 -4.181 -11.974 -1.592 75 HE1 TRP 8 1HE TRP 8 -1.700 -11.929 -1.157 76 HE3 TRP 8 3HE TRP 8 -3.615 -6.921 -0.925 77 HZ2 TRP 8 2HZ TRP 8 0.268 -9.981 -0.594 78 HZ3 TRP 8 3HZ TRP 8 -1.368 -6.023 -0.466 79 HH2 TRP 8 2HH TRP 8 0.572 -7.547 -0.293 80 H GLU 9 H GLU 9 -8.395 -9.237 -0.387 81 HA GLU 9 HA GLU 9 -9.607 -7.163 -1.968 82 1HB GLU 9 2HB GLU 9 -10.872 -9.355 -0.288 83 2HB GLU 9 1HB GLU 9 -11.753 -8.290 -1.397 84 1HG GLU 9 2HG GLU 9 -9.576 -10.307 -2.132 85 2HG GLU 9 1HG GLU 9 -11.298 -10.396 -2.542 86 H THR 10 H THR 10 -9.419 -7.769 1.489 87 HA THR 10 HA THR 10 -11.240 -5.795 2.400 88 HB THR 10 HB THR 10 -8.709 -6.919 3.681 89 HG1 THR 10 HG1 THR 10 -10.450 -8.392 3.200 90 1HG2 THR 10 1HG2 THR 10 -10.977 -5.384 5.026 91 2HG2 THR 10 3HG2 THR 10 -9.634 -6.205 5.856 92 3HG2 THR 10 2HG2 THR 10 -9.309 -4.800 4.816 93 H VAL 11 H VAL 11 -7.766 -5.649 1.776 94 HA VAL 11 HA VAL 11 -7.469 -2.897 2.571 95 HB VAL 11 HB VAL 11 -5.180 -3.081 1.845 96 1HG1 VAL 11 1HG1 VAL 11 -6.093 -5.543 3.378 97 2HG1 VAL 11 3HG1 VAL 11 -4.426 -4.932 3.311 98 3HG1 VAL 11 2HG1 VAL 11 -5.707 -3.946 4.051 99 1HG2 VAL 11 1HG2 VAL 11 -5.389 -4.350 -0.224 100 2HG2 VAL 11 3HG2 VAL 11 -4.228 -5.139 0.865 101 3HG2 VAL 11 2HG2 VAL 11 -5.866 -5.800 0.689 102 H CYS 12 H CYS 12 -8.173 -4.485 -0.431 103 HA CYS 12 HA CYS 12 -7.304 -3.191 -2.544 104 1HB CYS 12 2HB CYS 12 -10.118 -3.971 -1.865 105 2HB CYS 12 1HB CYS 12 -9.851 -3.055 -3.339 106 HA PRO 13 HA PRO 13 -10.033 0.764 -2.539 107 1HB PRO 13 2HB PRO 13 -11.459 1.459 -0.295 108 2HB PRO 13 1HB PRO 13 -12.106 0.354 -1.551 109 1HG PRO 13 1HG PRO 13 -10.706 -0.366 1.067 110 2HG PRO 13 2HG PRO 13 -12.272 -0.970 0.430 111 1HD PRO 13 1HD PRO 13 -10.021 -2.409 0.062 112 2HD PRO 13 2HD PRO 13 -11.226 -2.266 -1.262 113 H THR 14 H THR 14 -8.848 0.091 0.730 114 HA THR 14 HA THR 14 -8.106 2.710 1.486 115 HB THR 14 HB THR 14 -6.885 0.076 2.429 116 HG1 THR 14 HG1 THR 14 -8.585 0.205 4.002 117 1HG2 THR 14 1HG2 THR 14 -7.198 2.771 3.833 118 2HG2 THR 14 3HG2 THR 14 -6.552 1.286 4.571 119 3HG2 THR 14 2HG2 THR 14 -5.669 2.078 3.244 120 H VAL 15 H VAL 15 -6.130 0.069 0.182 121 HA VAL 15 HA VAL 15 -3.685 1.544 0.043 122 HB VAL 15 HB VAL 15 -2.796 -0.322 -1.204 123 1HG1 VAL 15 1HG1 VAL 15 -4.547 -1.211 1.113 124 2HG1 VAL 15 3HG1 VAL 15 -3.177 -2.131 0.447 125 3HG1 VAL 15 2HG1 VAL 15 -2.899 -0.547 1.208 126 1HG2 VAL 15 2HG2 VAL 15 -5.619 -1.443 -1.348 127 2HG2 VAL 15 1HG2 VAL 15 -4.626 -0.886 -2.715 128 3HG2 VAL 15 3HG2 VAL 15 -4.136 -2.316 -1.784 129 H GLU 16 H GLU 16 -6.312 1.094 -2.178 130 HA GLU 16 HA GLU 16 -5.327 1.390 -4.682 131 1HB GLU 16 2HB GLU 16 -7.696 1.075 -4.150 132 2HB GLU 16 1HB GLU 16 -7.817 2.741 -3.575 133 1HG GLU 16 2HG GLU 16 -7.275 3.559 -5.873 134 2HG GLU 16 1HG GLU 16 -7.208 1.874 -6.436 135 HA PRO 17 HA PRO 17 -5.462 6.275 -4.645 136 1HB PRO 17 2HB PRO 17 -4.897 7.453 -2.183 137 2HB PRO 17 1HB PRO 17 -6.547 7.207 -2.835 138 1HG PRO 17 1HG PRO 17 -4.968 5.418 -0.933 139 2HG PRO 17 2HG PRO 17 -6.654 6.020 -0.775 140 1HD PRO 17 1HD PRO 17 -6.257 3.562 -1.727 141 2HD PRO 17 2HD PRO 17 -7.437 4.624 -2.561 142 H TRP 18 H TRP 18 -3.370 4.940 -2.073 143 HA TRP 18 HA TRP 18 -1.098 6.552 -2.719 144 1HB TRP 18 2HB TRP 18 -1.000 3.861 -1.298 145 2HB TRP 18 1HB TRP 18 0.162 5.199 -1.186 146 HD1 TRP 18 1HD TRP 18 -1.530 7.746 -0.436 147 HE1 TRP 18 1HE TRP 18 -2.986 7.903 1.617 148 HE3 TRP 18 3HE TRP 18 -2.009 2.752 0.505 149 HZ2 TRP 18 2HZ TRP 18 -4.199 6.096 3.444 150 HZ3 TRP 18 3HZ TRP 18 -3.350 2.010 2.444 151 HH2 TRP 18 2HH TRP 18 -4.442 3.678 3.908 152 H ALA 19 H ALA 19 -1.763 3.117 -3.309 153 HA ALA 19 HA ALA 19 0.489 2.343 -4.724 154 1HB ALA 19 1HB ALA 19 -2.406 1.482 -5.193 155 2HB ALA 19 3HB ALA 19 -0.964 0.593 -5.743 156 3HB ALA 19 2HB ALA 19 -1.282 0.783 -4.002 157 H LYS 20 H LYS 20 -2.494 3.705 -6.045 158 HA LYS 20 HA LYS 20 -1.848 3.868 -8.776 159 1HB LYS 20 2HB LYS 20 -4.097 4.289 -7.869 160 2HB LYS 20 1HB LYS 20 -3.521 5.732 -7.026 161 1HG LYS 20 2HG LYS 20 -3.014 6.802 -9.214 162 2HG LYS 20 1HG LYS 20 -3.606 5.357 -10.050 163 1HD LYS 20 2HD LYS 20 -5.859 5.708 -9.089 164 2HD LYS 20 1HD LYS 20 -5.273 7.126 -8.204 165 1HE LYS 20 2HE LYS 20 -5.335 6.856 -11.247 166 2HE LYS 20 1HE LYS 20 -6.515 7.760 -10.271 167 1HZ LYS 20 1HZ LYS 20 -3.600 8.285 -10.391 168 2HZ LYS 20 3HZ LYS 20 -4.805 9.189 -11.174 169 3HZ LYS 20 2HZ LYS 20 -4.735 9.155 -9.477 170 H LYS 21 H LYS 21 -1.518 6.343 -6.259 171 HA LYS 21 HA LYS 21 0.258 8.031 -7.873 172 1HB LYS 21 2HB LYS 21 -0.729 8.279 -4.997 173 2HB LYS 21 1HB LYS 21 0.167 9.520 -5.889 174 1HG LYS 21 2HG LYS 21 -1.665 9.756 -7.504 175 2HG LYS 21 1HG LYS 21 -2.570 8.457 -6.712 176 1HD LYS 21 2HD LYS 21 -1.785 11.069 -5.350 177 2HD LYS 21 1HD LYS 21 -3.348 10.782 -6.125 178 1HE LYS 21 2HE LYS 21 -3.877 8.999 -4.536 179 2HE LYS 21 1HE LYS 21 -2.265 9.116 -3.799 180 1HZ LYS 21 1HZ LYS 21 -4.310 11.259 -3.876 181 2HZ LYS 21 3HZ LYS 21 -3.914 10.305 -2.528 182 3HZ LYS 21 2HZ LYS 21 -2.768 11.381 -3.175 183 H CYS 22 H CYS 22 1.542 5.771 -7.772 184 HA CYS 22 HA CYS 22 3.957 6.302 -6.270 185 1HB CYS 22 2HB CYS 22 2.452 5.201 -4.552 186 2HB CYS 22 1HB CYS 22 2.387 3.763 -5.586 187 H SER 23 H SER 23 5.517 4.426 -6.552 188 HA SER 23 HA SER 23 5.143 2.891 -9.058 189 1HB SER 23 2HB SER 23 7.446 4.835 -8.514 190 2HB SER 23 1HB SER 23 7.338 3.736 -9.909 191 HG SER 23 HG SER 23 5.469 5.805 -9.269 192 H GLY 24 H GLY 24 7.275 1.670 -9.484 193 1HA GLY 24 2HA GLY 24 9.156 0.441 -8.674 194 2HA GLY 24 1HA GLY 24 8.576 0.668 -7.019 195 H ASP 25 H ASP 25 9.377 -1.685 -7.509 196 HA ASP 25 HA ASP 25 7.735 -3.596 -8.789 197 1HB ASP 25 2HB ASP 25 9.663 -3.918 -6.442 198 2HB ASP 25 1HB ASP 25 8.978 -5.256 -7.376 199 H ILE 26 H ILE 26 7.827 -2.509 -5.431 200 HA ILE 26 HA ILE 26 5.979 -4.365 -4.335 201 HB ILE 26 HB ILE 26 6.485 -1.517 -3.411 202 1HG1 ILE 26 2HG1 ILE 26 8.650 -2.610 -3.663 203 2HG1 ILE 26 1HG1 ILE 26 8.261 -2.374 -1.963 204 1HG2 ILE 26 1HG2 ILE 26 5.553 -3.988 -1.888 205 2HG2 ILE 26 3HG2 ILE 26 5.932 -2.411 -1.165 206 3HG2 ILE 26 2HG2 ILE 26 4.571 -2.564 -2.297 207 1HD1 ILE 26 1HD1 ILE 26 8.003 -5.008 -3.491 208 2HD1 ILE 26 3HD1 ILE 26 9.290 -4.587 -2.340 209 3HD1 ILE 26 2HD1 ILE 26 7.617 -4.773 -1.769 210 H ALA 27 H ALA 27 5.516 -1.062 -5.567 211 HA ALA 27 HA ALA 27 2.756 -0.753 -5.165 212 1HB ALA 27 2HB ALA 27 4.226 1.080 -5.946 213 2HB ALA 27 1HB ALA 27 4.452 0.253 -7.504 214 3HB ALA 27 3HB ALA 27 2.847 0.871 -7.047 215 H THR 28 H THR 28 4.477 -2.110 -7.938 216 HA THR 28 HA THR 28 2.271 -2.836 -9.554 217 HB THR 28 HB THR 28 5.030 -4.126 -9.344 218 HG1 THR 28 HG1 THR 28 4.035 -2.007 -10.980 219 1HG2 THR 28 1HG2 THR 28 3.035 -4.168 -11.658 220 2HG2 THR 28 3HG2 THR 28 4.693 -4.816 -11.695 221 3HG2 THR 28 2HG2 THR 28 3.473 -5.560 -10.640 222 H TYR 29 H TYR 29 3.889 -4.535 -6.922 223 HA TYR 29 HA TYR 29 2.746 -7.113 -7.324 224 1HB TYR 29 2HB TYR 29 4.760 -6.750 -5.961 225 2HB TYR 29 1HB TYR 29 3.825 -5.827 -4.782 226 HD1 TYR 29 1HD TYR 29 1.860 -7.051 -3.582 227 HD2 TYR 29 2HD TYR 29 5.005 -9.069 -5.702 228 HE1 TYR 29 1HE TYR 29 1.302 -9.147 -2.417 229 HE2 TYR 29 2HE TYR 29 4.444 -11.170 -4.526 230 HH TYR 29 HH TYR 29 1.731 -11.335 -2.205 231 H ILE 30 H ILE 30 1.902 -4.598 -4.948 232 HA ILE 30 HA ILE 30 -0.384 -5.764 -3.834 233 HB ILE 30 HB ILE 30 0.273 -2.826 -4.291 234 1HG1 ILE 30 2HG1 ILE 30 0.703 -4.547 -1.818 235 2HG1 ILE 30 1HG1 ILE 30 1.965 -4.132 -2.981 236 1HG2 ILE 30 1HG2 ILE 30 -1.775 -4.043 -2.386 237 2HG2 ILE 30 3HG2 ILE 30 -1.301 -2.329 -2.431 238 3HG2 ILE 30 2HG2 ILE 30 -2.128 -3.052 -3.820 239 1HD1 ILE 30 2HD1 ILE 30 1.660 -1.722 -2.462 240 2HD1 ILE 30 1HD1 ILE 30 0.399 -2.137 -1.277 241 3HD1 ILE 30 3HD1 ILE 30 2.077 -2.653 -1.007 242 H LYS 31 H LYS 31 -0.111 -3.567 -6.583 243 HA LYS 31 HA LYS 31 -2.751 -3.251 -7.395 244 1HB LYS 31 2HB LYS 31 -0.848 -2.071 -8.373 245 2HB LYS 31 1HB LYS 31 -0.209 -3.560 -9.048 246 1HG LYS 31 2HG LYS 31 -2.866 -2.329 -9.879 247 2HG LYS 31 1HG LYS 31 -1.334 -1.986 -10.680 248 1HD LYS 31 2HD LYS 31 -2.811 -4.657 -10.612 249 2HD LYS 31 1HD LYS 31 -2.542 -3.596 -11.990 250 1HE LYS 31 2HE LYS 31 -0.119 -4.029 -11.932 251 2HE LYS 31 1HE LYS 31 -0.321 -5.062 -10.496 252 1HZ LYS 31 2HZ LYS 31 -1.760 -6.492 -11.768 253 2HZ LYS 31 1HZ LYS 31 -1.554 -5.517 -13.144 254 3HZ LYS 31 3HZ LYS 31 -0.231 -6.364 -12.498 255 H ARG 32 H ARG 32 -0.502 -5.861 -8.243 256 HA ARG 32 HA ARG 32 -2.230 -7.354 -9.920 257 1HB ARG 32 2HB ARG 32 0.246 -7.645 -9.801 258 2HB ARG 32 1HB ARG 32 0.066 -8.390 -8.205 259 1HG ARG 32 2HG ARG 32 -1.326 -10.193 -9.203 260 2HG ARG 32 1HG ARG 32 -1.120 -9.453 -10.800 261 1HD ARG 32 2HD ARG 32 1.332 -9.836 -10.661 262 2HD ARG 32 1HD ARG 32 1.121 -10.578 -9.054 263 HE ARG 32 HE ARG 32 -0.591 -11.902 -10.887 264 1HH1 ARG 32 2HH2 ARG 32 2.833 -11.492 -10.214 265 2HH1 ARG 32 1HH2 ARG 32 3.266 -13.036 -10.870 266 1HH2 ARG 32 2HH1 ARG 32 -0.001 -13.921 -11.743 267 2HH2 ARG 32 1HH1 ARG 32 1.660 -14.411 -11.736 268 H GLU 33 H GLU 33 -1.701 -7.490 -6.409 269 HA GLU 33 HA GLU 33 -3.031 -9.941 -5.897 270 1HB GLU 33 2HB GLU 33 -2.902 -7.567 -3.996 271 2HB GLU 33 1HB GLU 33 -3.131 -9.269 -3.587 272 1HG GLU 33 2HG GLU 33 -0.594 -7.979 -4.647 273 2HG GLU 33 1HG GLU 33 -0.866 -8.599 -3.029 274 H CYS 34 H CYS 34 -4.243 -6.646 -5.344 275 HA CYS 34 HA CYS 34 -6.943 -7.367 -4.810 276 1HB CYS 34 2HB CYS 34 -6.006 -5.217 -4.093 277 2HB CYS 34 1HB CYS 34 -5.731 -4.736 -5.779 278 H GLY 35 H GLY 35 -5.422 -5.991 -7.681 279 1HA GLY 35 2HA GLY 35 -7.662 -5.661 -9.329 280 2HA GLY 35 1HA GLY 35 -5.996 -5.810 -9.903 281 H LYS 36 H LYS 36 -5.249 -8.271 -9.500 282 HA LYS 36 HA LYS 36 -6.903 -9.900 -11.278 283 1HB LYS 36 2HB LYS 36 -4.361 -9.721 -11.372 284 2HB LYS 36 1HB LYS 36 -4.308 -10.666 -9.877 285 1HG LYS 36 2HG LYS 36 -5.572 -12.509 -11.073 286 2HG LYS 36 1HG LYS 36 -5.400 -11.576 -12.563 287 1HD LYS 36 2HD LYS 36 -3.118 -12.661 -10.854 288 2HD LYS 36 1HD LYS 36 -3.682 -13.350 -12.380 289 1HE LYS 36 2HE LYS 36 -2.411 -10.592 -12.042 290 2HE LYS 36 1HE LYS 36 -1.615 -12.036 -12.706 291 1HZ LYS 36 2HZ LYS 36 -3.255 -12.089 -14.456 292 2HZ LYS 36 1HZ LYS 36 -4.017 -10.709 -13.822 293 3HZ LYS 36 3HZ LYS 36 -2.437 -10.600 -14.441 294 H LEU 37 H LEU 37 -8.492 -9.551 -9.284 295 HA LEU 37 HA LEU 37 -9.061 -12.135 -8.240 296 1HB LEU 37 2HB LEU 37 -7.167 -11.280 -6.686 297 2HB LEU 37 1HB LEU 37 -8.322 -10.107 -6.088 298 HG LEU 37 HG LEU 37 -8.244 -11.948 -4.573 299 1HD1 LEU 37 2HD1 LEU 37 -10.523 -11.098 -4.861 300 2HD1 LEU 37 1HD1 LEU 37 -10.815 -12.274 -6.162 301 3HD1 LEU 37 3HD1 LEU 37 -10.533 -12.836 -4.504 302 1HD2 LEU 37 1HD2 LEU 37 -7.240 -13.636 -6.005 303 2HD2 LEU 37 3HD2 LEU 37 -8.696 -14.303 -5.233 304 3HD2 LEU 37 2HD2 LEU 37 -8.747 -13.800 -6.935 305 1H TRP 1 1H TRP 1 -5.400 0.988 11.905 306 2H TRP 1 3H TRP 1 -5.327 2.301 10.830 307 3H TRP 1 2H TRP 1 -6.798 1.894 11.579 308 HA TRP 1 HA TRP 1 -6.812 1.172 9.314 309 1HB TRP 1 2HB TRP 1 -4.299 1.028 9.192 310 2HB TRP 1 1HB TRP 1 -4.361 -0.474 10.116 311 HD1 TRP 1 1HD TRP 1 -6.331 -2.408 8.730 312 HE1 TRP 1 1HE TRP 1 -6.337 -2.997 6.283 313 HE3 TRP 1 3HE TRP 1 -3.557 1.527 7.019 314 HZ2 TRP 1 2HZ TRP 1 -5.293 -1.895 3.878 315 HZ3 TRP 1 3HZ TRP 1 -3.058 1.691 4.604 316 HH2 TRP 1 2HH TRP 1 -3.932 -0.017 3.039 317 H SER 2 H SER 2 -5.459 -1.354 11.401 318 HA SER 2 HA SER 2 -8.000 -2.336 12.400 319 1HB SER 2 2HB SER 2 -6.407 -3.970 10.376 320 2HB SER 2 1HB SER 2 -7.680 -4.653 11.405 321 HG SER 2 HG SER 2 -8.495 -4.073 9.332 322 H THR 3 H THR 3 -7.628 -4.456 13.606 323 HA THR 3 HA THR 3 -5.250 -4.277 15.258 324 HB THR 3 HB THR 3 -7.412 -6.430 15.175 325 HG1 THR 3 HG1 THR 3 -7.107 -4.105 16.807 326 1HG2 THR 3 2HG2 THR 3 -5.341 -7.194 16.349 327 2HG2 THR 3 1HG2 THR 3 -5.391 -5.736 17.365 328 3HG2 THR 3 3HG2 THR 3 -6.686 -6.950 17.486 329 H ILE 4 H ILE 4 -6.570 -6.919 13.269 330 HA ILE 4 HA ILE 4 -3.989 -8.252 13.057 331 HB ILE 4 HB ILE 4 -6.732 -8.845 11.917 332 1HG1 ILE 4 2HG1 ILE 4 -6.555 -10.917 13.345 333 2HG1 ILE 4 1HG1 ILE 4 -5.102 -10.225 14.070 334 1HG2 ILE 4 1HG2 ILE 4 -4.212 -10.502 11.533 335 2HG2 ILE 4 3HG2 ILE 4 -5.863 -11.033 11.133 336 3HG2 ILE 4 2HG2 ILE 4 -5.138 -9.667 10.263 337 1HD1 ILE 4 1HD1 ILE 4 -7.887 -8.982 14.186 338 2HD1 ILE 4 3HD1 ILE 4 -7.092 -9.885 15.495 339 3HD1 ILE 4 2HD1 ILE 4 -6.420 -8.336 14.960 340 H VAL 5 H VAL 5 -6.266 -6.762 10.768 341 HA VAL 5 HA VAL 5 -4.864 -7.382 8.418 342 HB VAL 5 HB VAL 5 -6.692 -4.998 8.805 343 1HG1 VAL 5 1HG1 VAL 5 -5.975 -6.536 6.292 344 2HG1 VAL 5 3HG1 VAL 5 -7.194 -5.245 6.407 345 3HG1 VAL 5 2HG1 VAL 5 -5.483 -4.876 6.696 346 1HG2 VAL 5 2HG2 VAL 5 -7.436 -7.858 8.091 347 2HG2 VAL 5 1HG2 VAL 5 -7.842 -7.008 9.601 348 3HG2 VAL 5 3HG2 VAL 5 -8.537 -6.462 8.060 349 H LYS 6 H LYS 6 -4.646 -4.456 10.427 350 HA LYS 6 HA LYS 6 -2.985 -2.859 8.843 351 1HB LYS 6 2HB LYS 6 -3.924 -2.128 11.015 352 2HB LYS 6 1HB LYS 6 -2.838 -3.231 11.871 353 1HG LYS 6 2HG LYS 6 -0.877 -2.002 10.840 354 2HG LYS 6 1HG LYS 6 -2.021 -0.838 10.170 355 1HD LYS 6 2HD LYS 6 -1.742 -1.362 13.149 356 2HD LYS 6 1HD LYS 6 -0.769 -0.170 12.290 357 1HE LYS 6 2HE LYS 6 -2.572 1.026 13.326 358 2HE LYS 6 1HE LYS 6 -2.948 0.963 11.590 359 1HZ LYS 6 1HZ LYS 6 -4.023 -0.858 13.660 360 2HZ LYS 6 3HZ LYS 6 -4.855 0.440 12.949 361 3HZ LYS 6 2HZ LYS 6 -4.392 -0.892 12.004 362 H LEU 7 H LEU 7 -1.974 -5.191 11.330 363 HA LEU 7 HA LEU 7 0.801 -5.042 11.036 364 1HB LEU 7 2HB LEU 7 -0.878 -7.495 11.726 365 2HB LEU 7 1HB LEU 7 0.849 -7.302 12.055 366 HG LEU 7 HG LEU 7 -1.375 -5.589 13.223 367 1HD1 LEU 7 1HD1 LEU 7 0.300 -7.774 14.522 368 2HD1 LEU 7 3HD1 LEU 7 -0.849 -6.711 15.369 369 3HD1 LEU 7 2HD1 LEU 7 -1.437 -7.854 14.139 370 1HD2 LEU 7 2HD2 LEU 7 1.609 -5.568 13.831 371 2HD2 LEU 7 1HD2 LEU 7 0.687 -4.280 13.019 372 3HD2 LEU 7 3HD2 LEU 7 0.365 -4.662 14.725 373 H THR 8 H THR 8 -1.526 -6.965 9.234 374 HA THR 8 HA THR 8 0.328 -8.630 7.841 375 HB THR 8 HB THR 8 -2.512 -7.824 7.067 376 HG1 THR 8 HG1 THR 8 -2.346 -8.752 9.168 377 1HG2 THR 8 1HG2 THR 8 -0.875 -10.282 6.298 378 2HG2 THR 8 3HG2 THR 8 -2.584 -10.007 5.897 379 3HG2 THR 8 2HG2 THR 8 -1.331 -8.950 5.209 380 H ILE 9 H ILE 9 -1.456 -5.723 6.794 381 HA ILE 9 HA ILE 9 -0.288 -5.832 4.142 382 HB ILE 9 HB ILE 9 -2.661 -5.241 4.597 383 1HG1 ILE 9 2HG1 ILE 9 -2.803 -3.339 2.972 384 2HG1 ILE 9 1HG1 ILE 9 -1.045 -3.179 3.069 385 1HG2 ILE 9 2HG2 ILE 9 -2.415 -3.799 6.581 386 2HG2 ILE 9 1HG2 ILE 9 -1.607 -2.564 5.593 387 3HG2 ILE 9 3HG2 ILE 9 -3.300 -2.984 5.277 388 1HD1 ILE 9 1HD1 ILE 9 -2.533 -5.664 2.113 389 2HD1 ILE 9 3HD1 ILE 9 -1.724 -4.467 1.074 390 3HD1 ILE 9 2HD1 ILE 9 -0.766 -5.476 2.179 391 H CYS 10 H CYS 10 -0.125 -3.589 6.851 392 HA CYS 10 HA CYS 10 1.198 -1.433 5.947 393 1HB CYS 10 2HB CYS 10 1.436 -2.849 8.597 394 2HB CYS 10 1HB CYS 10 2.369 -1.382 8.266 395 HA PRO 11 HA PRO 11 5.710 -3.223 6.562 396 1HB PRO 11 2HB PRO 11 5.903 -5.912 5.792 397 2HB PRO 11 1HB PRO 11 5.857 -5.327 7.484 398 1HG PRO 11 1HG PRO 11 3.558 -6.310 5.745 399 2HG PRO 11 2HG PRO 11 3.965 -6.764 7.435 400 1HD PRO 11 1HD PRO 11 2.062 -4.947 7.021 401 2HD PRO 11 2HD PRO 11 3.294 -4.614 8.284 402 H THR 12 H THR 12 3.664 -4.914 4.202 403 HA THR 12 HA THR 12 5.314 -4.642 1.914 404 HB THR 12 HB THR 12 2.260 -4.711 1.998 405 HG1 THR 12 HG1 THR 12 4.173 -6.836 1.979 406 1HG2 THR 12 2HG2 THR 12 3.186 -4.195 -0.254 407 2HG2 THR 12 1HG2 THR 12 4.218 -5.638 -0.155 408 3HG2 THR 12 3HG2 THR 12 2.448 -5.811 -0.207 409 H LEU 13 H LEU 13 2.715 -2.580 3.179 410 HA LEU 13 HA LEU 13 2.584 -0.687 1.093 411 1HB LEU 13 2HB LEU 13 2.030 -0.241 4.058 412 2HB LEU 13 1HB LEU 13 1.511 0.801 2.729 413 HG LEU 13 HG LEU 13 0.632 -2.054 3.196 414 1HD1 LEU 13 2HD1 LEU 13 -0.376 -0.516 4.809 415 2HD1 LEU 13 1HD1 LEU 13 -0.897 0.559 3.493 416 3HD1 LEU 13 3HD1 LEU 13 -1.598 -1.068 3.642 417 1HD2 LEU 13 2HD2 LEU 13 -0.232 -0.124 1.007 418 2HD2 LEU 13 1HD2 LEU 13 0.716 -1.616 0.793 419 3HD2 LEU 13 3HD2 LEU 13 -0.971 -1.708 1.340 420 H LYS 14 H LYS 14 4.643 -0.752 3.960 421 HA LYS 14 HA LYS 14 5.801 1.839 3.691 422 1HB LYS 14 2HB LYS 14 6.874 -0.709 4.975 423 2HB LYS 14 1HB LYS 14 7.647 0.874 5.118 424 1HG LYS 14 2HG LYS 14 4.822 0.227 6.068 425 2HG LYS 14 1HG LYS 14 6.258 0.276 7.101 426 1HD LYS 14 2HD LYS 14 6.553 2.690 6.542 427 2HD LYS 14 1HD LYS 14 5.103 2.622 5.529 428 1HE LYS 14 2HE LYS 14 4.630 3.616 7.747 429 2HE LYS 14 1HE LYS 14 3.704 2.114 7.496 430 1HZ LYS 14 2HZ LYS 14 5.395 0.950 8.767 431 2HZ LYS 14 1HZ LYS 14 6.235 2.405 9.011 432 3HZ LYS 14 3HZ LYS 14 4.685 2.200 9.675 433 H SER 15 H SER 15 6.807 -1.353 2.542 434 HA SER 15 HA SER 15 9.221 -0.661 1.264 435 1HB SER 15 2HB SER 15 7.205 -2.802 0.425 436 2HB SER 15 1HB SER 15 8.916 -2.716 -0.056 437 HG SER 15 HG SER 15 7.966 -2.951 2.628 438 H MET 16 H MET 16 5.891 -0.562 0.084 439 HA MET 16 HA MET 16 6.401 0.325 -2.578 440 1HB MET 16 2HB MET 16 4.222 -0.610 -1.775 441 2HB MET 16 1HB MET 16 3.975 0.842 -0.802 442 1HG MET 16 2HG MET 16 3.897 2.233 -2.811 443 2HG MET 16 1HG MET 16 4.260 0.831 -3.832 444 1HE MET 16 1HE MET 16 1.606 2.657 -1.564 445 2HE MET 16 3HE MET 16 0.287 1.466 -1.489 446 3HE MET 16 2HE MET 16 1.830 1.131 -0.671 447 H ALA 17 H ALA 17 5.789 2.030 0.436 448 HA ALA 17 HA ALA 17 5.551 4.682 -0.458 449 1HB ALA 17 2HB ALA 17 4.937 3.969 1.811 450 2HB ALA 17 1HB ALA 17 6.643 3.649 2.196 451 3HB ALA 17 3HB ALA 17 6.104 5.308 1.872 452 H LYS 18 H LYS 18 8.384 2.725 0.020 453 HA LYS 18 HA LYS 18 10.472 4.461 0.355 454 1HB LYS 18 2HB LYS 18 10.301 2.036 -1.484 455 2HB LYS 18 1HB LYS 18 11.817 2.843 -1.092 456 1HG LYS 18 2HG LYS 18 10.057 1.881 1.159 457 2HG LYS 18 1HG LYS 18 11.004 0.703 0.252 458 1HD LYS 18 2HD LYS 18 12.128 1.421 2.327 459 2HD LYS 18 1HD LYS 18 13.084 1.776 0.890 460 1HE LYS 18 2HE LYS 18 11.375 3.896 2.251 461 2HE LYS 18 1HE LYS 18 13.046 3.556 2.742 462 1HZ LYS 18 1HZ LYS 18 12.173 4.323 0.015 463 2HZ LYS 18 3HZ LYS 18 12.931 5.342 1.142 464 3HZ LYS 18 2HZ LYS 18 13.767 4.008 0.504 465 H LYS 19 H LYS 19 8.839 3.777 -2.720 466 HA LYS 19 HA LYS 19 10.004 6.266 -3.832 467 1HB LYS 19 2HB LYS 19 10.476 5.150 -5.975 468 2HB LYS 19 1HB LYS 19 11.449 4.507 -4.647 469 1HG LYS 19 2HG LYS 19 9.942 2.540 -4.481 470 2HG LYS 19 1HG LYS 19 8.965 3.171 -5.816 471 1HD LYS 19 2HD LYS 19 11.888 2.323 -5.965 472 2HD LYS 19 1HD LYS 19 10.509 1.422 -6.604 473 1HE LYS 19 2HE LYS 19 11.507 4.140 -7.590 474 2HE LYS 19 1HE LYS 19 11.662 2.583 -8.431 475 1HZ LYS 19 1HZ LYS 19 9.111 3.912 -7.720 476 2HZ LYS 19 3HZ LYS 19 9.818 3.876 -9.266 477 3HZ LYS 19 2HZ LYS 19 9.277 2.437 -8.544 478 H CYS 20 H CYS 20 7.550 6.206 -2.810 479 HA CYS 20 HA CYS 20 5.672 6.240 -5.071 480 1HB CYS 20 2HB CYS 20 5.354 7.116 -2.174 481 2HB CYS 20 1HB CYS 20 4.069 7.179 -3.388 482 H GLU 21 H GLU 21 4.236 8.371 -4.943 483 HA GLU 21 HA GLU 21 5.849 10.444 -6.098 484 1HB GLU 21 2HB GLU 21 2.907 10.496 -5.307 485 2HB GLU 21 1HB GLU 21 3.715 11.643 -6.386 486 1HG GLU 21 2HG GLU 21 3.293 8.665 -6.893 487 2HG GLU 21 1HG GLU 21 2.481 10.006 -7.723 488 H GLY 22 H GLY 22 4.761 12.774 -5.336 489 1HA GLY 22 2HA GLY 22 6.692 13.885 -3.867 490 2HA GLY 22 1HA GLY 22 5.061 14.554 -3.883 491 H SER 23 H SER 23 3.550 13.234 -2.280 492 HA SER 23 HA SER 23 4.957 12.582 0.243 493 1HB SER 23 2HB SER 23 2.804 14.740 0.013 494 2HB SER 23 1HB SER 23 3.487 14.125 1.537 495 HG SER 23 HG SER 23 5.568 14.845 0.752 496 H ILE 24 H ILE 24 3.694 10.915 -1.550 497 HA ILE 24 HA ILE 24 1.118 10.100 -0.442 498 HB ILE 24 HB ILE 24 2.989 8.805 -2.450 499 1HG1 ILE 24 2HG1 ILE 24 2.104 10.883 -3.300 500 2HG1 ILE 24 1HG1 ILE 24 1.329 9.538 -4.137 501 1HG2 ILE 24 1HG2 ILE 24 0.162 7.980 -1.687 502 2HG2 ILE 24 3HG2 ILE 24 1.086 7.324 -3.056 503 3HG2 ILE 24 2HG2 ILE 24 1.652 7.053 -1.398 504 1HD1 ILE 24 2HD1 ILE 24 -0.688 9.807 -2.697 505 2HD1 ILE 24 1HD1 ILE 24 0.089 11.189 -1.890 506 3HD1 ILE 24 3HD1 ILE 24 -0.317 11.284 -3.615 507 H ALA 25 H ALA 25 4.455 8.969 -0.398 508 HA ALA 25 HA ALA 25 4.384 6.722 1.209 509 1HB ALA 25 2HB ALA 25 6.441 7.664 0.214 510 2HB ALA 25 1HB ALA 25 6.368 9.043 1.333 511 3HB ALA 25 3HB ALA 25 6.660 7.405 1.962 512 H THR 26 H THR 26 4.251 10.099 2.208 513 HA THR 26 HA THR 26 4.292 9.857 5.009 514 HB THR 26 HB THR 26 2.757 11.861 3.288 515 HG1 THR 26 HG1 THR 26 5.426 11.904 4.307 516 1HG2 THR 26 1HG2 THR 26 3.797 12.133 6.149 517 2HG2 THR 26 3HG2 THR 26 3.036 13.423 5.188 518 3HG2 THR 26 2HG2 THR 26 2.086 12.001 5.675 519 H MET 27 H MET 27 1.527 9.905 2.784 520 HA MET 27 HA MET 27 -0.581 9.706 4.649 521 1HB MET 27 2HB MET 27 -0.503 8.548 1.827 522 2HB MET 27 1HB MET 27 -1.945 8.935 2.777 523 1HG MET 27 2HG MET 27 -1.410 11.327 2.694 524 2HG MET 27 1HG MET 27 0.092 10.980 1.816 525 1HE MET 27 1HE MET 27 -0.528 12.643 -0.119 526 2HE MET 27 3HE MET 27 -2.089 12.641 -0.975 527 3HE MET 27 2HE MET 27 -2.020 13.072 0.751 528 H ILE 28 H ILE 28 1.011 7.164 2.764 529 HA ILE 28 HA ILE 28 -0.280 4.867 3.649 530 HB ILE 28 HB ILE 28 2.660 5.299 2.972 531 1HG1 ILE 28 2HG1 ILE 28 0.436 4.246 1.196 532 2HG1 ILE 28 1HG1 ILE 28 1.022 5.912 1.168 533 1HG2 ILE 28 1HG2 ILE 28 1.113 2.689 3.144 534 2HG2 ILE 28 3HG2 ILE 28 2.764 2.861 2.500 535 3HG2 ILE 28 2HG2 ILE 28 2.444 3.198 4.208 536 1HD1 ILE 28 2HD1 ILE 28 3.294 5.093 0.532 537 2HD1 ILE 28 1HD1 ILE 28 2.679 3.423 0.524 538 3HD1 ILE 28 3HD1 ILE 28 2.059 4.604 -0.647 539 H LYS 29 H LYS 29 2.577 6.441 5.007 540 HA LYS 29 HA LYS 29 3.174 4.662 7.092 541 1HB LYS 29 2HB LYS 29 4.684 6.461 6.324 542 2HB LYS 29 1HB LYS 29 3.581 7.686 6.940 543 1HG LYS 29 2HG LYS 29 3.971 6.342 9.253 544 2HG LYS 29 1HG LYS 29 5.436 5.810 8.418 545 1HD LYS 29 2HD LYS 29 6.174 7.686 9.593 546 2HD LYS 29 1HD LYS 29 5.857 8.350 7.985 547 1HE LYS 29 2HE LYS 29 4.002 8.557 10.407 548 2HE LYS 29 1HE LYS 29 5.011 9.860 9.749 549 1HZ LYS 29 2HZ LYS 29 3.771 9.723 7.693 550 2HZ LYS 29 1HZ LYS 29 2.802 8.488 8.337 551 3HZ LYS 29 3HZ LYS 29 2.747 10.046 9.010 552 H LYS 30 H LYS 30 1.270 7.638 7.164 553 HA LYS 30 HA LYS 30 0.772 7.962 9.864 554 1HB LYS 30 2HB LYS 30 0.150 9.349 7.700 555 2HB LYS 30 1HB LYS 30 -1.377 8.480 7.787 556 1HG LYS 30 2HG LYS 30 -0.219 10.429 9.804 557 2HG LYS 30 1HG LYS 30 -1.648 10.639 8.796 558 1HD LYS 30 2HD LYS 30 -2.696 10.162 10.767 559 2HD LYS 30 1HD LYS 30 -2.517 8.511 10.165 560 1HE LYS 30 2HE LYS 30 -1.870 8.566 12.517 561 2HE LYS 30 1HE LYS 30 -0.401 8.301 11.553 562 1HZ LYS 30 2HZ LYS 30 0.072 10.640 11.682 563 2HZ LYS 30 1HZ LYS 30 -1.323 10.901 12.613 564 3HZ LYS 30 3HZ LYS 30 -0.052 9.959 13.231 565 H LYS 31 H LYS 31 -1.234 6.223 7.507 566 HA LYS 31 HA LYS 31 -3.374 5.405 9.088 567 1HB LYS 31 2HB LYS 31 -2.023 3.980 6.759 568 2HB LYS 31 1HB LYS 31 -3.593 3.519 7.429 569 1HG LYS 31 2HG LYS 31 -2.944 6.247 6.231 570 2HG LYS 31 1HG LYS 31 -3.757 4.936 5.379 571 1HD LYS 31 2HD LYS 31 -4.801 6.407 7.836 572 2HD LYS 31 1HD LYS 31 -5.383 6.592 6.177 573 1HE LYS 31 2HE LYS 31 -5.615 4.064 7.882 574 2HE LYS 31 1HE LYS 31 -6.930 5.180 7.460 575 1HZ LYS 31 2HZ LYS 31 -6.576 4.669 5.145 576 2HZ LYS 31 1HZ LYS 31 -5.313 3.607 5.542 577 3HZ LYS 31 3HZ LYS 31 -6.902 3.256 6.027 578 H CYS 32 H CYS 32 -0.385 3.592 8.442 579 HA CYS 32 HA CYS 32 -0.916 1.384 10.161 580 1HB CYS 32 2HB CYS 32 1.713 2.579 9.167 581 2HB CYS 32 1HB CYS 32 1.571 1.021 10.004 582 H ASP 33 H ASP 33 1.408 4.036 10.700 583 HA ASP 33 HA ASP 33 0.402 4.458 13.436 584 1HB ASP 33 2HB ASP 33 3.290 3.703 12.776 585 2HB ASP 33 1HB ASP 33 2.793 4.421 14.317 586 H LYS 34 H LYS 34 1.178 6.323 14.421 587 HA LYS 34 HA LYS 34 1.349 8.610 12.702 588 1HB LYS 34 2HB LYS 34 1.482 9.875 14.840 589 2HB LYS 34 1HB LYS 34 0.150 8.719 14.804 590 1HG LYS 34 2HG LYS 34 2.500 7.435 15.942 591 2HG LYS 34 1HG LYS 34 2.230 8.980 16.752 592 1HD LYS 34 2HD LYS 34 1.068 7.260 17.988 593 2HD LYS 34 1HD LYS 34 -0.130 8.307 17.220 594 1HE LYS 34 2HE LYS 34 -0.840 5.973 17.048 595 2HE LYS 34 1HE LYS 34 -0.457 6.584 15.426 596 1HZ LYS 34 1HZ LYS 34 1.334 4.973 17.152 597 2HZ LYS 34 3HZ LYS 34 0.483 4.410 15.794 598 3HZ LYS 34 2HZ LYS 34 1.713 5.563 15.606 No H/Q in entry = 598 Start of MODEL 16 Raw file had 604 H/Q atoms Start of MODEL 16 1 1H GLY 1 1H GLY 1 3.076 -18.195 1.892 2 2H GLY 1 3H GLY 1 2.431 -18.601 0.372 3 3H GLY 1 2H GLY 1 3.153 -17.081 0.610 4 1HA GLY 1 2HA GLY 1 0.765 -16.895 0.576 5 2HA GLY 1 1HA GLY 1 0.681 -18.062 1.909 6 H VAL 2 H VAL 2 2.473 -15.105 1.079 7 HA VAL 2 HA VAL 2 2.867 -14.182 3.732 8 HB VAL 2 HB VAL 2 4.218 -13.470 1.827 9 1HG1 VAL 2 2HG1 VAL 2 2.548 -13.248 0.060 10 2HG1 VAL 2 1HG1 VAL 2 1.833 -11.837 0.879 11 3HG1 VAL 2 3HG1 VAL 2 3.484 -11.747 0.235 12 1HG2 VAL 2 1HG2 VAL 2 4.282 -12.110 3.832 13 2HG2 VAL 2 3HG2 VAL 2 4.428 -11.071 2.396 14 3HG2 VAL 2 2HG2 VAL 2 2.886 -11.156 3.279 15 H ILE 3 H ILE 3 0.426 -13.338 1.317 16 HA ILE 3 HA ILE 3 -1.428 -12.489 3.458 17 HB ILE 3 HB ILE 3 -0.776 -10.855 0.975 18 1HG1 ILE 3 2HG1 ILE 3 -0.259 -10.292 3.915 19 2HG1 ILE 3 1HG1 ILE 3 0.943 -10.584 2.659 20 1HG2 ILE 3 2HG2 ILE 3 -3.184 -10.751 1.454 21 2HG2 ILE 3 1HG2 ILE 3 -2.845 -10.317 3.145 22 3HG2 ILE 3 3HG2 ILE 3 -2.422 -9.195 1.829 23 1HD1 ILE 3 1HD1 ILE 3 -0.895 -8.156 2.775 24 2HD1 ILE 3 3HD1 ILE 3 0.825 -8.196 3.215 25 3HD1 ILE 3 2HD1 ILE 3 0.337 -8.479 1.530 26 HA PRO 4 HA PRO 4 -3.904 -15.079 0.746 27 1HB PRO 4 2HB PRO 4 -6.186 -15.164 2.199 28 2HB PRO 4 1HB PRO 4 -4.671 -15.872 2.853 29 1HG PRO 4 1HG PRO 4 -5.829 -13.093 3.347 30 2HG PRO 4 2HG PRO 4 -5.340 -14.317 4.565 31 1HD PRO 4 1HD PRO 4 -3.636 -12.322 3.787 32 2HD PRO 4 2HD PRO 4 -3.030 -13.971 4.161 33 H LYS 5 H LYS 5 -6.059 -15.041 -0.287 34 HA LYS 5 HA LYS 5 -6.442 -12.818 -1.946 35 1HB LYS 5 2HB LYS 5 -7.227 -15.131 -2.437 36 2HB LYS 5 1HB LYS 5 -8.463 -14.970 -1.180 37 1HG LYS 5 2HG LYS 5 -9.417 -13.005 -2.485 38 2HG LYS 5 1HG LYS 5 -8.252 -13.363 -3.765 39 1HD LYS 5 2HD LYS 5 -10.423 -14.322 -4.339 40 2HD LYS 5 1HD LYS 5 -9.259 -15.623 -4.044 41 1HE LYS 5 2HE LYS 5 -11.471 -16.126 -3.038 42 2HE LYS 5 1HE LYS 5 -10.218 -15.993 -1.787 43 1HZ LYS 5 1HZ LYS 5 -12.115 -13.862 -2.587 44 2HZ LYS 5 3HZ LYS 5 -12.211 -14.804 -1.177 45 3HZ LYS 5 2HZ LYS 5 -10.916 -13.728 -1.395 46 H LYS 6 H LYS 6 -8.362 -13.858 0.848 47 HA LYS 6 HA LYS 6 -10.424 -12.011 0.859 48 1HB LYS 6 2HB LYS 6 -10.236 -13.966 2.384 49 2HB LYS 6 1HB LYS 6 -8.924 -13.143 3.247 50 1HG LYS 6 2HG LYS 6 -10.461 -11.369 3.973 51 2HG LYS 6 1HG LYS 6 -11.769 -12.071 3.017 52 1HD LYS 6 2HD LYS 6 -12.143 -12.614 5.329 53 2HD LYS 6 1HD LYS 6 -11.714 -14.099 4.476 54 1HE LYS 6 2HE LYS 6 -9.713 -12.487 6.119 55 2HE LYS 6 1HE LYS 6 -10.679 -13.819 6.783 56 1HZ LYS 6 2HZ LYS 6 -9.726 -15.275 5.123 57 2HZ LYS 6 1HZ LYS 6 -8.776 -14.005 4.520 58 3HZ LYS 6 3HZ LYS 6 -8.526 -14.574 6.098 59 H ILE 7 H ILE 7 -7.317 -11.703 2.576 60 HA ILE 7 HA ILE 7 -7.737 -9.136 3.667 61 HB ILE 7 HB ILE 7 -5.173 -10.575 2.940 62 1HG1 ILE 7 2HG1 ILE 7 -6.532 -11.741 4.612 63 2HG1 ILE 7 1HG1 ILE 7 -5.025 -11.137 5.312 64 1HG2 ILE 7 1HG2 ILE 7 -5.478 -8.058 4.626 65 2HG2 ILE 7 3HG2 ILE 7 -3.994 -9.026 4.489 66 3HG2 ILE 7 2HG2 ILE 7 -4.646 -8.195 3.061 67 1HD1 ILE 7 1HD1 ILE 7 -7.787 -9.859 5.625 68 2HD1 ILE 7 3HD1 ILE 7 -6.925 -10.810 6.854 69 3HD1 ILE 7 2HD1 ILE 7 -6.277 -9.239 6.334 70 H TRP 8 H TRP 8 -6.204 -10.054 0.585 71 HA TRP 8 HA TRP 8 -5.433 -7.501 -0.280 72 1HB TRP 8 2HB TRP 8 -6.335 -9.932 -1.875 73 2HB TRP 8 1HB TRP 8 -5.749 -8.442 -2.642 74 HD1 TRP 8 1HD TRP 8 -4.332 -11.706 -1.707 75 HE1 TRP 8 1HE TRP 8 -1.855 -11.624 -1.243 76 HE3 TRP 8 3HE TRP 8 -3.823 -6.634 -1.264 77 HZ2 TRP 8 2HZ TRP 8 0.095 -9.631 -0.751 78 HZ3 TRP 8 3HZ TRP 8 -1.586 -5.687 -0.814 79 HH2 TRP 8 2HH TRP 8 0.371 -7.182 -0.570 80 H GLU 9 H GLU 9 -8.553 -9.124 -0.781 81 HA GLU 9 HA GLU 9 -9.826 -7.062 -2.247 82 1HB GLU 9 2HB GLU 9 -11.163 -9.003 -0.323 83 2HB GLU 9 1HB GLU 9 -11.929 -8.137 -1.656 84 1HG GLU 9 2HG GLU 9 -9.935 -10.432 -1.841 85 2HG GLU 9 1HG GLU 9 -11.631 -10.428 -2.324 86 H THR 10 H THR 10 -9.597 -7.637 1.225 87 HA THR 10 HA THR 10 -11.423 -5.675 2.142 88 HB THR 10 HB THR 10 -8.960 -6.887 3.469 89 HG1 THR 10 HG1 THR 10 -10.647 -8.345 2.854 90 1HG2 THR 10 1HG2 THR 10 -11.283 -5.411 4.784 91 2HG2 THR 10 3HG2 THR 10 -9.983 -6.282 5.632 92 3HG2 THR 10 2HG2 THR 10 -9.604 -4.829 4.682 93 H VAL 11 H VAL 11 -7.878 -5.526 1.925 94 HA VAL 11 HA VAL 11 -7.638 -2.782 2.662 95 HB VAL 11 HB VAL 11 -5.329 -2.938 1.975 96 1HG1 VAL 11 1HG1 VAL 11 -6.250 -5.460 3.400 97 2HG1 VAL 11 3HG1 VAL 11 -4.585 -4.841 3.380 98 3HG1 VAL 11 2HG1 VAL 11 -5.879 -3.888 4.142 99 1HG2 VAL 11 1HG2 VAL 11 -5.503 -4.143 -0.141 100 2HG2 VAL 11 3HG2 VAL 11 -4.352 -4.957 0.939 101 3HG2 VAL 11 2HG2 VAL 11 -5.984 -5.625 0.716 102 H CYS 12 H CYS 12 -8.448 -4.269 -0.277 103 HA CYS 12 HA CYS 12 -7.126 -3.049 -2.293 104 1HB CYS 12 2HB CYS 12 -9.049 -4.836 -2.226 105 2HB CYS 12 1HB CYS 12 -10.100 -3.461 -2.576 106 HA PRO 13 HA PRO 13 -10.205 0.607 -2.911 107 1HB PRO 13 2HB PRO 13 -11.786 1.415 -0.812 108 2HB PRO 13 1HB PRO 13 -12.304 0.171 -1.995 109 1HG PRO 13 1HG PRO 13 -11.030 -0.231 0.751 110 2HG PRO 13 2HG PRO 13 -12.506 -0.995 0.072 111 1HD PRO 13 1HD PRO 13 -10.141 -2.291 -0.011 112 2HD PRO 13 2HD PRO 13 -11.272 -2.375 -1.403 113 H THR 14 H THR 14 -9.170 0.307 0.453 114 HA THR 14 HA THR 14 -8.510 2.988 1.027 115 HB THR 14 HB THR 14 -7.240 0.435 2.091 116 HG1 THR 14 HG1 THR 14 -8.900 0.607 3.691 117 1HG2 THR 14 1HG2 THR 14 -7.488 3.180 3.402 118 2HG2 THR 14 3HG2 THR 14 -6.866 1.710 4.188 119 3HG2 THR 14 2HG2 THR 14 -5.984 2.424 2.822 120 H VAL 15 H VAL 15 -6.474 0.324 -0.122 121 HA VAL 15 HA VAL 15 -4.059 1.863 -0.309 122 HB VAL 15 HB VAL 15 -3.072 -0.086 -1.342 123 1HG1 VAL 15 2HG1 VAL 15 -3.235 -0.065 1.086 124 2HG1 VAL 15 1HG1 VAL 15 -4.850 -0.809 1.018 125 3HG1 VAL 15 3HG1 VAL 15 -3.424 -1.726 0.477 126 1HG2 VAL 15 1HG2 VAL 15 -4.861 -0.845 -2.821 127 2HG2 VAL 15 3HG2 VAL 15 -4.331 -2.167 -1.760 128 3HG2 VAL 15 2HG2 VAL 15 -5.848 -1.312 -1.417 129 H GLU 16 H GLU 16 -6.662 1.243 -2.489 130 HA GLU 16 HA GLU 16 -5.581 1.206 -5.004 131 1HB GLU 16 2HB GLU 16 -7.935 0.851 -4.523 132 2HB GLU 16 1HB GLU 16 -8.157 2.541 -4.093 133 1HG GLU 16 2HG GLU 16 -7.370 1.577 -6.878 134 2HG GLU 16 1HG GLU 16 -9.041 1.859 -6.363 135 HA PRO 17 HA PRO 17 -5.844 5.991 -5.657 136 1HB PRO 17 2HB PRO 17 -5.632 7.615 -3.427 137 2HB PRO 17 1HB PRO 17 -7.196 7.070 -4.111 138 1HG PRO 17 1HG PRO 17 -5.592 5.841 -1.824 139 2HG PRO 17 2HG PRO 17 -7.333 6.278 -1.868 140 1HD PRO 17 1HD PRO 17 -6.592 3.741 -2.327 141 2HD PRO 17 2HD PRO 17 -7.870 4.486 -3.343 142 H TRP 18 H TRP 18 -3.999 5.099 -2.766 143 HA TRP 18 HA TRP 18 -1.680 6.657 -3.242 144 1HB TRP 18 2HB TRP 18 -1.835 3.993 -1.767 145 2HB TRP 18 1HB TRP 18 -0.562 5.217 -1.605 146 HD1 TRP 18 1HD TRP 18 -2.409 7.912 -1.317 147 HE1 TRP 18 1HE TRP 18 -3.760 8.307 0.774 148 HE3 TRP 18 3HE TRP 18 -2.631 3.087 0.335 149 HZ2 TRP 18 2HZ TRP 18 -4.824 6.735 2.879 150 HZ3 TRP 18 3HZ TRP 18 -3.835 2.584 2.438 151 HH2 TRP 18 2HH TRP 18 -4.925 4.409 3.710 152 H ALA 19 H ALA 19 -2.490 3.345 -4.167 153 HA ALA 19 HA ALA 19 -0.047 2.463 -5.218 154 1HB ALA 19 2HB ALA 19 -1.982 0.972 -4.869 155 2HB ALA 19 1HB ALA 19 -2.870 1.792 -6.175 156 3HB ALA 19 3HB ALA 19 -1.402 0.863 -6.546 157 H LYS 20 H LYS 20 -2.699 4.165 -6.856 158 HA LYS 20 HA LYS 20 -1.579 4.386 -9.449 159 1HB LYS 20 2HB LYS 20 -3.282 6.489 -8.049 160 2HB LYS 20 1HB LYS 20 -3.090 6.261 -9.785 161 1HG LYS 20 2HG LYS 20 -4.507 4.377 -7.868 162 2HG LYS 20 1HG LYS 20 -5.275 5.485 -9.003 163 1HD LYS 20 2HD LYS 20 -5.469 3.430 -10.080 164 2HD LYS 20 1HD LYS 20 -4.048 4.142 -10.856 165 1HE LYS 20 2HE LYS 20 -2.557 2.737 -9.450 166 2HE LYS 20 1HE LYS 20 -3.976 2.066 -8.615 167 1HZ LYS 20 2HZ LYS 20 -4.751 1.219 -10.720 168 2HZ LYS 20 1HZ LYS 20 -3.400 1.873 -11.514 169 3HZ LYS 20 3HZ LYS 20 -3.197 0.632 -10.371 170 H LYS 21 H LYS 21 -1.467 6.633 -6.716 171 HA LYS 21 HA LYS 21 0.594 8.311 -7.958 172 1HB LYS 21 2HB LYS 21 -0.753 8.410 -5.225 173 2HB LYS 21 1HB LYS 21 0.344 9.646 -5.875 174 1HG LYS 21 2HG LYS 21 -1.258 10.085 -7.723 175 2HG LYS 21 1HG LYS 21 -2.345 8.844 -7.079 176 1HD LYS 21 2HD LYS 21 -3.162 11.022 -6.396 177 2HD LYS 21 1HD LYS 21 -2.565 10.162 -4.968 178 1HE LYS 21 2HE LYS 21 -0.437 11.476 -5.081 179 2HE LYS 21 1HE LYS 21 -1.074 12.353 -6.492 180 1HZ LYS 21 1HZ LYS 21 -2.304 12.270 -3.798 181 2HZ LYS 21 3HZ LYS 21 -1.420 13.566 -4.448 182 3HZ LYS 21 2HZ LYS 21 -2.902 13.117 -5.145 183 H CYS 22 H CYS 22 1.556 5.804 -7.745 184 HA CYS 22 HA CYS 22 3.927 6.173 -6.109 185 1HB CYS 22 2HB CYS 22 2.227 5.123 -4.536 186 2HB CYS 22 1HB CYS 22 2.178 3.716 -5.613 187 H SER 23 H SER 23 5.423 4.274 -6.419 188 HA SER 23 HA SER 23 5.101 2.779 -8.934 189 1HB SER 23 2HB SER 23 7.320 4.850 -8.542 190 2HB SER 23 1HB SER 23 7.186 3.725 -9.910 191 HG SER 23 HG SER 23 5.283 5.739 -9.214 192 H GLY 24 H GLY 24 7.458 1.851 -9.432 193 1HA GLY 24 2HA GLY 24 9.322 0.607 -8.704 194 2HA GLY 24 1HA GLY 24 8.822 0.858 -7.025 195 H ASP 25 H ASP 25 9.623 -1.479 -7.403 196 HA ASP 25 HA ASP 25 8.073 -3.476 -8.646 197 1HB ASP 25 2HB ASP 25 9.890 -3.699 -6.198 198 2HB ASP 25 1HB ASP 25 9.336 -5.055 -7.200 199 H ILE 26 H ILE 26 8.029 -2.321 -5.297 200 HA ILE 26 HA ILE 26 6.178 -4.228 -4.278 201 HB ILE 26 HB ILE 26 6.682 -1.415 -3.262 202 1HG1 ILE 26 2HG1 ILE 26 8.832 -2.543 -3.497 203 2HG1 ILE 26 1HG1 ILE 26 8.411 -2.330 -1.799 204 1HG2 ILE 26 1HG2 ILE 26 5.650 -3.913 -1.853 205 2HG2 ILE 26 3HG2 ILE 26 6.040 -2.382 -1.049 206 3HG2 ILE 26 2HG2 ILE 26 4.719 -2.449 -2.232 207 1HD1 ILE 26 1HD1 ILE 26 8.141 -4.931 -3.387 208 2HD1 ILE 26 3HD1 ILE 26 9.407 -4.558 -2.196 209 3HD1 ILE 26 2HD1 ILE 26 7.718 -4.724 -1.669 210 H ALA 27 H ALA 27 5.711 -0.902 -5.459 211 HA ALA 27 HA ALA 27 2.951 -0.618 -5.054 212 1HB ALA 27 1HB ALA 27 4.635 0.430 -7.378 213 2HB ALA 27 3HB ALA 27 3.021 1.025 -6.920 214 3HB ALA 27 2HB ALA 27 4.393 1.235 -5.810 215 H THR 28 H THR 28 4.674 -1.957 -7.832 216 HA THR 28 HA THR 28 2.481 -2.679 -9.460 217 HB THR 28 HB THR 28 5.226 -3.992 -9.211 218 HG1 THR 28 HG1 THR 28 5.702 -2.551 -10.957 219 1HG2 THR 28 1HG2 THR 28 3.256 -4.049 -11.544 220 2HG2 THR 28 3HG2 THR 28 4.908 -4.712 -11.554 221 3HG2 THR 28 2HG2 THR 28 3.671 -5.431 -10.501 222 H TYR 29 H TYR 29 4.175 -4.474 -6.928 223 HA TYR 29 HA TYR 29 2.973 -7.009 -7.248 224 1HB TYR 29 2HB TYR 29 4.941 -6.837 -5.910 225 2HB TYR 29 1HB TYR 29 4.233 -5.608 -4.861 226 HD1 TYR 29 1HD TYR 29 3.464 -9.134 -5.976 227 HD2 TYR 29 2HD TYR 29 3.575 -6.292 -2.760 228 HE1 TYR 29 1HE TYR 29 2.674 -10.876 -4.407 229 HE2 TYR 29 2HE TYR 29 2.785 -8.034 -1.193 230 HH TYR 29 HH TYR 29 2.048 -11.344 -2.303 231 H ILE 30 H ILE 30 2.211 -4.561 -4.786 232 HA ILE 30 HA ILE 30 -0.034 -5.695 -3.605 233 HB ILE 30 HB ILE 30 0.602 -2.764 -4.149 234 1HG1 ILE 30 2HG1 ILE 30 1.126 -4.375 -1.629 235 2HG1 ILE 30 1HG1 ILE 30 2.341 -4.098 -2.881 236 1HG2 ILE 30 1HG2 ILE 30 -1.349 -3.930 -2.118 237 2HG2 ILE 30 3HG2 ILE 30 -0.867 -2.222 -2.218 238 3HG2 ILE 30 2HG2 ILE 30 -1.769 -2.965 -3.551 239 1HD1 ILE 30 2HD1 ILE 30 2.155 -1.644 -2.525 240 2HD1 ILE 30 1HD1 ILE 30 0.955 -1.924 -1.240 241 3HD1 ILE 30 3HD1 ILE 30 2.629 -2.489 -1.035 242 H LYS 31 H LYS 31 0.117 -3.482 -6.341 243 HA LYS 31 HA LYS 31 -2.614 -3.139 -6.896 244 1HB LYS 31 2HB LYS 31 -0.693 -1.816 -7.796 245 2HB LYS 31 1HB LYS 31 -0.280 -3.169 -8.858 246 1HG LYS 31 2HG LYS 31 -2.399 -2.947 -10.053 247 2HG LYS 31 1HG LYS 31 -2.955 -1.707 -8.917 248 1HD LYS 31 2HD LYS 31 -0.587 -1.452 -10.827 249 2HD LYS 31 1HD LYS 31 -2.181 -0.710 -11.047 250 1HE LYS 31 2HE LYS 31 -1.810 0.583 -8.897 251 2HE LYS 31 1HE LYS 31 -0.163 -0.083 -8.835 252 1HZ LYS 31 2HZ LYS 31 0.281 0.891 -10.975 253 2HZ LYS 31 1HZ LYS 31 -1.290 1.537 -11.039 254 3HZ LYS 31 3HZ LYS 31 -0.197 2.077 -9.857 255 H ARG 32 H ARG 32 -0.345 -5.593 -8.063 256 HA ARG 32 HA ARG 32 -2.113 -6.955 -9.846 257 1HB ARG 32 2HB ARG 32 0.361 -7.183 -9.878 258 2HB ARG 32 1HB ARG 32 0.307 -8.014 -8.318 259 1HG ARG 32 2HG ARG 32 -1.019 -9.849 -9.328 260 2HG ARG 32 1HG ARG 32 -0.978 -9.016 -10.894 261 1HD ARG 32 2HD ARG 32 1.498 -9.219 -10.940 262 2HD ARG 32 1HD ARG 32 1.460 -10.037 -9.359 263 HE ARG 32 HE ARG 32 -0.255 -11.426 -11.151 264 1HH1 ARG 32 2HH2 ARG 32 3.157 -10.765 -10.626 265 2HH1 ARG 32 1HH2 ARG 32 3.676 -12.248 -11.354 266 1HH2 ARG 32 2HH1 ARG 32 0.449 -13.368 -12.099 267 2HH2 ARG 32 1HH1 ARG 32 2.143 -13.723 -12.186 268 H GLU 33 H GLU 33 -1.369 -7.383 -6.409 269 HA GLU 33 HA GLU 33 -2.469 -9.946 -6.038 270 1HB GLU 33 2HB GLU 33 -2.127 -7.664 -4.052 271 2HB GLU 33 1HB GLU 33 -2.586 -9.315 -3.621 272 1HG GLU 33 2HG GLU 33 0.010 -8.644 -5.058 273 2HG GLU 33 1HG GLU 33 -0.122 -8.760 -3.300 274 H CYS 34 H CYS 34 -4.022 -6.845 -5.092 275 HA CYS 34 HA CYS 34 -6.629 -8.186 -4.999 276 1HB CYS 34 2HB CYS 34 -6.266 -6.422 -3.354 277 2HB CYS 34 1HB CYS 34 -5.984 -5.231 -4.650 278 H GLY 35 H GLY 35 -5.155 -5.561 -6.878 279 1HA GLY 35 2HA GLY 35 -7.356 -4.769 -8.392 280 2HA GLY 35 1HA GLY 35 -5.679 -4.580 -8.916 281 H LYS 36 H LYS 36 -4.765 -6.985 -9.421 282 HA LYS 36 HA LYS 36 -6.411 -8.044 -11.619 283 1HB LYS 36 2HB LYS 36 -3.915 -7.586 -11.784 284 2HB LYS 36 1HB LYS 36 -3.653 -8.962 -10.704 285 1HG LYS 36 2HG LYS 36 -4.807 -10.455 -12.337 286 2HG LYS 36 1HG LYS 36 -5.007 -9.075 -13.427 287 1HD LYS 36 2HD LYS 36 -2.359 -10.264 -12.491 288 2HD LYS 36 1HD LYS 36 -3.085 -10.473 -14.091 289 1HE LYS 36 2HE LYS 36 -2.087 -7.835 -12.911 290 2HE LYS 36 1HE LYS 36 -1.287 -8.793 -14.175 291 1HZ LYS 36 2HZ LYS 36 -3.216 -8.490 -15.573 292 2HZ LYS 36 1HZ LYS 36 -3.979 -7.572 -14.365 293 3HZ LYS 36 3HZ LYS 36 -2.566 -6.991 -15.107 294 H LEU 37 H LEU 37 -7.875 -8.490 -9.601 295 HA LEU 37 HA LEU 37 -8.144 -11.319 -9.336 296 1HB LEU 37 2HB LEU 37 -6.268 -10.742 -7.653 297 2HB LEU 37 1HB LEU 37 -7.496 -9.905 -6.711 298 HG LEU 37 HG LEU 37 -7.093 -12.090 -5.806 299 1HD1 LEU 37 2HD1 LEU 37 -9.398 -11.347 -5.587 300 2HD1 LEU 37 1HD1 LEU 37 -9.819 -12.094 -7.149 301 3HD1 LEU 37 3HD1 LEU 37 -9.326 -13.111 -5.784 302 1HD2 LEU 37 1HD2 LEU 37 -6.204 -13.234 -7.748 303 2HD2 LEU 37 3HD2 LEU 37 -7.535 -14.183 -7.046 304 3HD2 LEU 37 2HD2 LEU 37 -7.803 -13.239 -8.529 305 1H TRP 1 1H TRP 1 -6.368 -4.387 8.857 306 2H TRP 1 3H TRP 1 -5.815 -3.140 7.848 307 3H TRP 1 2H TRP 1 -5.210 -3.289 9.429 308 HA TRP 1 HA TRP 1 -6.782 -1.490 9.327 309 1HB TRP 1 2HB TRP 1 -8.708 -3.690 8.438 310 2HB TRP 1 1HB TRP 1 -9.154 -2.018 8.808 311 HD1 TRP 1 1HD TRP 1 -9.989 -2.891 5.988 312 HE1 TRP 1 1HE TRP 1 -8.929 -2.107 3.846 313 HE3 TRP 1 3HE TRP 1 -5.490 -1.235 7.886 314 HZ2 TRP 1 2HZ TRP 1 -6.456 -1.023 3.039 315 HZ3 TRP 1 3HZ TRP 1 -3.831 -0.317 6.342 316 HH2 TRP 1 2HH TRP 1 -4.307 -0.193 3.917 317 H SER 2 H SER 2 -8.030 -4.721 10.100 318 HA SER 2 HA SER 2 -8.804 -4.162 12.802 319 1HB SER 2 2HB SER 2 -9.647 -6.043 11.292 320 2HB SER 2 1HB SER 2 -8.082 -6.850 11.536 321 HG SER 2 HG SER 2 -9.702 -7.574 13.031 322 H THR 3 H THR 3 -7.768 -5.882 14.505 323 HA THR 3 HA THR 3 -5.220 -4.981 15.256 324 HB THR 3 HB THR 3 -6.603 -7.614 15.937 325 HG1 THR 3 HG1 THR 3 -7.258 -6.375 17.789 326 1HG2 THR 3 1HG2 THR 3 -4.378 -6.155 17.441 327 2HG2 THR 3 3HG2 THR 3 -5.241 -7.603 18.006 328 3HG2 THR 3 2HG2 THR 3 -4.197 -7.695 16.569 329 H ILE 4 H ILE 4 -6.053 -8.149 13.860 330 HA ILE 4 HA ILE 4 -3.333 -8.913 13.321 331 HB ILE 4 HB ILE 4 -6.009 -10.020 12.432 332 1HG1 ILE 4 2HG1 ILE 4 -5.380 -11.974 13.861 333 2HG1 ILE 4 1HG1 ILE 4 -3.959 -11.080 14.404 334 1HG2 ILE 4 1HG2 ILE 4 -3.273 -11.204 11.825 335 2HG2 ILE 4 3HG2 ILE 4 -4.829 -12.031 11.584 336 3HG2 ILE 4 2HG2 ILE 4 -4.445 -10.576 10.643 337 1HD1 ILE 4 1HD1 ILE 4 -6.853 -10.222 14.860 338 2HD1 ILE 4 3HD1 ILE 4 -5.792 -10.997 16.059 339 3HD1 ILE 4 2HD1 ILE 4 -5.406 -9.375 15.461 340 H VAL 5 H VAL 5 -6.009 -7.828 11.265 341 HA VAL 5 HA VAL 5 -4.816 -8.128 8.753 342 HB VAL 5 HB VAL 5 -6.862 -6.062 9.622 343 1HG1 VAL 5 2HG1 VAL 5 -5.936 -5.476 7.412 344 2HG1 VAL 5 1HG1 VAL 5 -6.259 -7.120 6.829 345 3HG1 VAL 5 3HG1 VAL 5 -7.611 -6.049 7.259 346 1HG2 VAL 5 1HG2 VAL 5 -7.605 -8.341 10.172 347 2HG2 VAL 5 3HG2 VAL 5 -8.557 -7.684 8.822 348 3HG2 VAL 5 2HG2 VAL 5 -7.267 -8.868 8.510 349 H LYS 6 H LYS 6 -4.788 -5.283 10.869 350 HA LYS 6 HA LYS 6 -3.466 -3.467 9.160 351 1HB LYS 6 2HB LYS 6 -4.576 -2.817 11.274 352 2HB LYS 6 1HB LYS 6 -3.303 -3.638 12.197 353 1HG LYS 6 2HG LYS 6 -1.622 -2.074 11.267 354 2HG LYS 6 1HG LYS 6 -2.879 -1.280 10.306 355 1HD LYS 6 2HD LYS 6 -4.037 -0.596 12.400 356 2HD LYS 6 1HD LYS 6 -2.769 -1.389 13.357 357 1HE LYS 6 2HE LYS 6 -1.074 0.153 12.381 358 2HE LYS 6 1HE LYS 6 -2.355 0.953 11.437 359 1HZ LYS 6 1HZ LYS 6 -2.230 0.775 14.390 360 2HZ LYS 6 3HZ LYS 6 -1.859 2.144 13.454 361 3HZ LYS 6 2HZ LYS 6 -3.448 1.541 13.486 362 H LEU 7 H LEU 7 -2.102 -5.666 11.595 363 HA LEU 7 HA LEU 7 0.630 -5.097 11.260 364 1HB LEU 7 2HB LEU 7 -0.713 -7.750 11.938 365 2HB LEU 7 1HB LEU 7 1.010 -7.413 12.134 366 HG LEU 7 HG LEU 7 -1.209 -5.872 13.528 367 1HD1 LEU 7 1HD1 LEU 7 0.566 -8.097 14.619 368 2HD1 LEU 7 3HD1 LEU 7 -0.556 -7.104 15.582 369 3HD1 LEU 7 2HD1 LEU 7 -1.186 -8.192 14.324 370 1HD2 LEU 7 2HD2 LEU 7 1.801 -5.848 13.981 371 2HD2 LEU 7 1HD2 LEU 7 0.827 -4.534 13.281 372 3HD2 LEU 7 3HD2 LEU 7 0.597 -5.001 14.979 373 H THR 8 H THR 8 -1.482 -7.194 9.398 374 HA THR 8 HA THR 8 0.522 -8.526 7.854 375 HB THR 8 HB THR 8 -2.422 -8.020 7.234 376 HG1 THR 8 HG1 THR 8 -2.029 -9.137 9.210 377 1HG2 THR 8 1HG2 THR 8 -0.546 -10.147 6.121 378 2HG2 THR 8 3HG2 THR 8 -2.297 -10.038 5.821 379 3HG2 THR 8 2HG2 THR 8 -1.212 -8.768 5.214 380 H ILE 9 H ILE 9 -1.596 -5.766 7.103 381 HA ILE 9 HA ILE 9 -0.588 -5.501 4.416 382 HB ILE 9 HB ILE 9 -2.914 -5.045 4.950 383 1HG1 ILE 9 2HG1 ILE 9 -3.210 -2.897 3.758 384 2HG1 ILE 9 1HG1 ILE 9 -1.487 -2.558 3.962 385 1HG2 ILE 9 2HG2 ILE 9 -2.712 -4.086 7.202 386 2HG2 ILE 9 1HG2 ILE 9 -1.965 -2.622 6.531 387 3HG2 ILE 9 3HG2 ILE 9 -3.650 -3.025 6.134 388 1HD1 ILE 9 1HD1 ILE 9 -2.646 -4.908 2.392 389 2HD1 ILE 9 3HD1 ILE 9 -1.977 -3.415 1.691 390 3HD1 ILE 9 2HD1 ILE 9 -0.916 -4.535 2.576 391 H CYS 10 H CYS 10 -0.192 -3.617 7.368 392 HA CYS 10 HA CYS 10 0.969 -1.306 6.518 393 1HB CYS 10 2HB CYS 10 1.278 -2.909 9.031 394 2HB CYS 10 1HB CYS 10 2.354 -1.526 8.777 395 HA PRO 11 HA PRO 11 5.532 -2.967 6.654 396 1HB PRO 11 2HB PRO 11 5.860 -5.651 6.023 397 2HB PRO 11 1HB PRO 11 5.775 -5.017 7.698 398 1HG PRO 11 1HG PRO 11 3.532 -6.174 5.988 399 2HG PRO 11 2HG PRO 11 3.987 -6.594 7.673 400 1HD PRO 11 1HD PRO 11 1.976 -4.884 7.249 401 2HD PRO 11 2HD PRO 11 3.177 -4.506 8.527 402 H THR 12 H THR 12 3.302 -4.706 4.523 403 HA THR 12 HA THR 12 4.812 -4.667 2.128 404 HB THR 12 HB THR 12 1.772 -4.535 2.418 405 HG1 THR 12 HG1 THR 12 1.973 -6.846 2.373 406 1HG2 THR 12 2HG2 THR 12 2.554 -4.192 0.090 407 2HG2 THR 12 1HG2 THR 12 3.510 -5.690 0.186 408 3HG2 THR 12 3HG2 THR 12 1.733 -5.757 0.274 409 H LEU 13 H LEU 13 2.391 -2.401 3.384 410 HA LEU 13 HA LEU 13 2.441 -0.517 1.261 411 1HB LEU 13 2HB LEU 13 1.756 -0.106 4.201 412 2HB LEU 13 1HB LEU 13 1.431 1.050 2.905 413 HG LEU 13 HG LEU 13 0.245 -1.729 3.144 414 1HD1 LEU 13 1HD1 LEU 13 -1.009 1.019 3.544 415 2HD1 LEU 13 3HD1 LEU 13 -1.895 -0.522 3.550 416 3HD1 LEU 13 2HD1 LEU 13 -0.682 -0.191 4.807 417 1HD2 LEU 13 2HD2 LEU 13 -0.310 0.419 1.059 418 2HD2 LEU 13 1HD2 LEU 13 0.503 -1.140 0.778 419 3HD2 LEU 13 3HD2 LEU 13 -1.208 -1.106 1.244 420 H LYS 14 H LYS 14 4.394 -0.780 4.182 421 HA LYS 14 HA LYS 14 5.724 1.725 4.072 422 1HB LYS 14 2HB LYS 14 6.479 -0.984 5.219 423 2HB LYS 14 1HB LYS 14 7.587 0.384 5.307 424 1HG LYS 14 2HG LYS 14 4.741 0.388 6.413 425 2HG LYS 14 1HG LYS 14 6.185 0.041 7.374 426 1HD LYS 14 2HD LYS 14 5.568 2.670 5.943 427 2HD LYS 14 1HD LYS 14 5.437 2.372 7.683 428 1HE LYS 14 2HE LYS 14 7.895 1.951 7.799 429 2HE LYS 14 1HE LYS 14 8.024 2.281 6.055 430 1HZ LYS 14 2HZ LYS 14 7.142 4.481 6.451 431 2HZ LYS 14 1HZ LYS 14 7.051 4.164 8.117 432 3HZ LYS 14 3HZ LYS 14 8.562 4.215 7.345 433 H SER 15 H SER 15 6.619 -1.440 2.768 434 HA SER 15 HA SER 15 9.028 -0.745 1.477 435 1HB SER 15 2HB SER 15 6.962 -2.855 0.690 436 2HB SER 15 1HB SER 15 8.649 -2.787 0.119 437 HG SER 15 HG SER 15 7.821 -3.034 2.843 438 H MET 16 H MET 16 5.685 -0.591 0.364 439 HA MET 16 HA MET 16 6.116 0.240 -2.321 440 1HB MET 16 2HB MET 16 3.957 -0.615 -1.436 441 2HB MET 16 1HB MET 16 3.785 0.835 -0.448 442 1HG MET 16 2HG MET 16 3.723 2.226 -2.501 443 2HG MET 16 1HG MET 16 3.860 0.766 -3.491 444 1HE MET 16 1HE MET 16 1.626 2.903 -1.061 445 2HE MET 16 3HE MET 16 0.204 1.859 -0.829 446 3HE MET 16 2HE MET 16 1.773 1.387 -0.140 447 H ALA 17 H ALA 17 5.687 2.040 0.667 448 HA ALA 17 HA ALA 17 5.418 4.664 -0.288 449 1HB ALA 17 2HB ALA 17 4.944 4.023 2.036 450 2HB ALA 17 1HB ALA 17 6.669 3.692 2.321 451 3HB ALA 17 3HB ALA 17 6.127 5.349 1.992 452 H LYS 18 H LYS 18 8.283 2.735 0.276 453 HA LYS 18 HA LYS 18 10.376 4.518 0.351 454 1HB LYS 18 2HB LYS 18 10.255 1.923 -1.246 455 2HB LYS 18 1HB LYS 18 11.735 2.780 -0.790 456 1HG LYS 18 2HG LYS 18 11.205 2.443 1.608 457 2HG LYS 18 1HG LYS 18 9.708 1.613 1.167 458 1HD LYS 18 2HD LYS 18 11.418 -0.027 1.760 459 2HD LYS 18 1HD LYS 18 11.003 -0.172 0.047 460 1HE LYS 18 2HE LYS 18 13.441 -0.381 0.392 461 2HE LYS 18 1HE LYS 18 13.068 1.063 -0.572 462 1HZ LYS 18 2HZ LYS 18 13.225 2.384 1.432 463 2HZ LYS 18 1HZ LYS 18 13.591 1.000 2.345 464 3HZ LYS 18 3HZ LYS 18 14.671 1.537 1.148 465 H LYS 19 H LYS 19 8.652 3.437 -2.554 466 HA LYS 19 HA LYS 19 9.929 5.643 -4.107 467 1HB LYS 19 2HB LYS 19 10.921 3.394 -4.598 468 2HB LYS 19 1HB LYS 19 9.324 2.821 -5.088 469 1HG LYS 19 2HG LYS 19 9.293 4.417 -6.971 470 2HG LYS 19 1HG LYS 19 10.836 5.100 -6.434 471 1HD LYS 19 2HD LYS 19 11.990 3.012 -6.908 472 2HD LYS 19 1HD LYS 19 10.463 2.186 -7.247 473 1HE LYS 19 2HE LYS 19 11.602 4.499 -8.885 474 2HE LYS 19 1HE LYS 19 11.698 2.780 -9.332 475 1HZ LYS 19 2HZ LYS 19 9.298 2.688 -9.328 476 2HZ LYS 19 1HZ LYS 19 9.209 4.331 -8.907 477 3HZ LYS 19 3HZ LYS 19 9.855 3.874 -10.410 478 H CYS 20 H CYS 20 7.547 6.051 -2.835 479 HA CYS 20 HA CYS 20 5.512 5.930 -4.971 480 1HB CYS 20 2HB CYS 20 5.343 6.912 -2.108 481 2HB CYS 20 1HB CYS 20 4.032 7.096 -3.285 482 H GLU 21 H GLU 21 4.207 7.894 -5.328 483 HA GLU 21 HA GLU 21 6.074 10.010 -6.214 484 1HB GLU 21 2HB GLU 21 3.163 9.680 -7.017 485 2HB GLU 21 1HB GLU 21 4.439 10.556 -7.868 486 1HG GLU 21 2HG GLU 21 4.047 7.547 -7.657 487 2HG GLU 21 1HG GLU 21 4.072 8.549 -9.115 488 H GLY 22 H GLY 22 5.401 12.201 -6.191 489 1HA GLY 22 2HA GLY 22 4.758 14.177 -5.197 490 2HA GLY 22 1HA GLY 22 3.272 13.340 -4.727 491 H SER 23 H SER 23 3.058 12.534 -2.708 492 HA SER 23 HA SER 23 5.218 12.229 -0.807 493 1HB SER 23 2HB SER 23 4.809 14.739 -0.773 494 2HB SER 23 1HB SER 23 3.147 14.412 -0.239 495 HG SER 23 HG SER 23 4.066 13.324 1.604 496 H ILE 24 H ILE 24 3.321 10.592 -1.966 497 HA ILE 24 HA ILE 24 1.116 9.987 -0.220 498 HB ILE 24 HB ILE 24 2.544 8.417 -2.387 499 1HG1 ILE 24 2HG1 ILE 24 1.435 10.367 -3.272 500 2HG1 ILE 24 1HG1 ILE 24 0.559 8.910 -3.755 501 1HG2 ILE 24 1HG2 ILE 24 -0.036 7.644 -0.977 502 2HG2 ILE 24 3HG2 ILE 24 0.614 6.873 -2.443 503 3HG2 ILE 24 2HG2 ILE 24 1.513 6.775 -0.915 504 1HD1 ILE 24 2HD1 ILE 24 -1.146 9.342 -2.004 505 2HD1 ILE 24 1HD1 ILE 24 -0.271 10.812 -1.514 506 3HD1 ILE 24 3HD1 ILE 24 -1.005 10.708 -3.127 507 H ALA 25 H ALA 25 4.397 8.796 -0.593 508 HA ALA 25 HA ALA 25 4.606 6.652 1.102 509 1HB ALA 25 2HB ALA 25 6.477 7.641 -0.195 510 2HB ALA 25 1HB ALA 25 6.516 9.033 0.904 511 3HB ALA 25 3HB ALA 25 6.943 7.416 1.509 512 H THR 26 H THR 26 4.668 10.065 2.024 513 HA THR 26 HA THR 26 5.070 9.845 4.804 514 HB THR 26 HB THR 26 3.467 11.929 3.249 515 HG1 THR 26 HG1 THR 26 5.500 13.030 3.260 516 1HG2 THR 26 1HG2 THR 26 4.815 12.155 5.979 517 2HG2 THR 26 3HG2 THR 26 4.035 13.483 5.087 518 3HG2 THR 26 2HG2 THR 26 3.060 12.124 5.687 519 H MET 27 H MET 27 2.033 10.148 2.982 520 HA MET 27 HA MET 27 0.201 10.090 5.107 521 1HB MET 27 2HB MET 27 -0.151 9.014 2.273 522 2HB MET 27 1HB MET 27 -1.463 9.352 3.406 523 1HG MET 27 2HG MET 27 0.483 11.384 2.231 524 2HG MET 27 1HG MET 27 -1.218 11.188 1.795 525 1HE MET 27 2HE MET 27 -3.261 11.717 3.450 526 2HE MET 27 1HE MET 27 -2.559 10.656 4.696 527 3HE MET 27 3HE MET 27 -3.052 12.311 5.114 528 H ILE 28 H ILE 28 1.257 7.398 3.063 529 HA ILE 28 HA ILE 28 -0.070 5.228 4.101 530 HB ILE 28 HB ILE 28 2.783 5.518 3.115 531 1HG1 ILE 28 2HG1 ILE 28 1.064 6.046 1.452 532 2HG1 ILE 28 1HG1 ILE 28 2.012 4.624 1.006 533 1HG2 ILE 28 1HG2 ILE 28 1.338 2.906 3.645 534 2HG2 ILE 28 3HG2 ILE 28 2.855 3.071 2.725 535 3HG2 ILE 28 2HG2 ILE 28 2.810 3.499 4.448 536 1HD1 ILE 28 2HD1 ILE 28 0.147 3.153 1.769 537 2HD1 ILE 28 1HD1 ILE 28 -0.798 4.599 2.205 538 3HD1 ILE 28 3HD1 ILE 28 -0.375 4.288 0.505 539 H LYS 29 H LYS 29 2.965 6.592 5.295 540 HA LYS 29 HA LYS 29 3.584 4.739 7.307 541 1HB LYS 29 2HB LYS 29 4.964 6.714 6.363 542 2HB LYS 29 1HB LYS 29 4.103 7.731 7.518 543 1HG LYS 29 2HG LYS 29 5.820 5.328 8.239 544 2HG LYS 29 1HG LYS 29 6.351 7.011 8.314 545 1HD LYS 29 2HD LYS 29 4.542 7.422 10.040 546 2HD LYS 29 1HD LYS 29 4.205 5.676 10.007 547 1HE LYS 29 2HE LYS 29 6.502 5.177 10.747 548 2HE LYS 29 1HE LYS 29 6.869 6.919 10.799 549 1HZ LYS 29 1HZ LYS 29 4.762 5.542 12.366 550 2HZ LYS 29 3HZ LYS 29 6.262 6.064 12.964 551 3HZ LYS 29 2HZ LYS 29 5.123 7.198 12.419 552 H LYS 30 H LYS 30 1.757 7.781 7.549 553 HA LYS 30 HA LYS 30 1.446 8.010 10.278 554 1HB LYS 30 2HB LYS 30 -0.555 8.812 8.144 555 2HB LYS 30 1HB LYS 30 -0.577 9.353 9.825 556 1HG LYS 30 2HG LYS 30 1.771 10.282 9.452 557 2HG LYS 30 1HG LYS 30 1.594 9.876 7.743 558 1HD LYS 30 2HD LYS 30 1.030 12.127 7.753 559 2HD LYS 30 1HD LYS 30 -0.557 11.356 7.836 560 1HE LYS 30 2HE LYS 30 0.978 12.515 10.207 561 2HE LYS 30 1HE LYS 30 -0.396 13.282 9.387 562 1HZ LYS 30 2HZ LYS 30 -1.758 11.400 10.015 563 2HZ LYS 30 1HZ LYS 30 -0.439 10.690 10.818 564 3HZ LYS 30 3HZ LYS 30 -1.085 12.158 11.379 565 H LYS 31 H LYS 31 -0.726 6.222 8.102 566 HA LYS 31 HA LYS 31 -2.791 5.633 9.929 567 1HB LYS 31 2HB LYS 31 -1.787 4.040 7.539 568 2HB LYS 31 1HB LYS 31 -3.231 3.609 8.458 569 1HG LYS 31 2HG LYS 31 -3.974 4.780 6.520 570 2HG LYS 31 1HG LYS 31 -4.193 5.875 7.890 571 1HD LYS 31 2HD LYS 31 -2.166 7.117 7.263 572 2HD LYS 31 1HD LYS 31 -1.849 5.971 5.947 573 1HE LYS 31 2HE LYS 31 -2.831 8.022 5.040 574 2HE LYS 31 1HE LYS 31 -3.996 6.691 4.868 575 1HZ LYS 31 1HZ LYS 31 -3.978 8.707 7.037 576 2HZ LYS 31 3HZ LYS 31 -5.038 8.680 5.710 577 3HZ LYS 31 2HZ LYS 31 -5.090 7.436 6.864 578 H CYS 32 H CYS 32 -0.002 3.645 9.029 579 HA CYS 32 HA CYS 32 -0.414 1.509 10.838 580 1HB CYS 32 2HB CYS 32 2.108 2.556 9.495 581 2HB CYS 32 1HB CYS 32 2.008 1.015 10.376 582 H ASP 33 H ASP 33 1.741 4.316 11.074 583 HA ASP 33 HA ASP 33 1.309 4.621 13.923 584 1HB ASP 33 2HB ASP 33 3.016 2.773 13.856 585 2HB ASP 33 1HB ASP 33 4.094 3.826 12.925 586 H LYS 34 H LYS 34 2.747 6.393 14.775 587 HA LYS 34 HA LYS 34 3.905 8.309 12.965 588 1HB LYS 34 2HB LYS 34 2.281 10.099 13.193 589 2HB LYS 34 1HB LYS 34 1.537 8.699 12.440 590 1HG LYS 34 2HG LYS 34 1.164 9.557 15.335 591 2HG LYS 34 1HG LYS 34 0.028 9.840 14.018 592 1HD LYS 34 2HD LYS 34 -0.986 7.980 14.811 593 2HD LYS 34 1HD LYS 34 0.229 7.129 13.854 594 1HE LYS 34 2HE LYS 34 1.682 7.064 15.991 595 2HE LYS 34 1HE LYS 34 0.265 7.684 16.851 596 1HZ LYS 34 1HZ LYS 34 0.344 5.207 15.234 597 2HZ LYS 34 3HZ LYS 34 0.398 5.287 16.929 598 3HZ LYS 34 2HZ LYS 34 -0.993 5.800 16.099 No H/Q in entry = 598 Start of MODEL 17 Raw file had 604 H/Q atoms Start of MODEL 17 1 1H GLY 1 1H GLY 1 0.166 -18.018 1.305 2 2H GLY 1 3H GLY 1 0.852 -18.907 0.029 3 3H GLY 1 2H GLY 1 1.719 -18.680 1.471 4 1HA GLY 1 2HA GLY 1 2.554 -17.256 -0.267 5 2HA GLY 1 1HA GLY 1 0.930 -16.565 -0.441 6 H VAL 2 H VAL 2 2.599 -14.733 -0.059 7 HA VAL 2 HA VAL 2 3.522 -14.088 2.539 8 HB VAL 2 HB VAL 2 4.351 -13.048 0.487 9 1HG1 VAL 2 2HG1 VAL 2 2.302 -12.765 -0.815 10 2HG1 VAL 2 1HG1 VAL 2 1.721 -11.525 0.322 11 3HG1 VAL 2 3HG1 VAL 2 3.168 -11.221 -0.659 12 1HG2 VAL 2 1HG2 VAL 2 4.803 -11.930 2.587 13 2HG2 VAL 2 3HG2 VAL 2 4.550 -10.724 1.308 14 3HG2 VAL 2 2HG2 VAL 2 3.265 -11.043 2.494 15 H ILE 3 H ILE 3 0.560 -13.207 0.845 16 HA ILE 3 HA ILE 3 -0.838 -12.713 3.406 17 HB ILE 3 HB ILE 3 -0.628 -10.815 1.044 18 1HG1 ILE 3 2HG1 ILE 3 0.101 -10.467 3.965 19 2HG1 ILE 3 1HG1 ILE 3 1.207 -10.594 2.594 20 1HG2 ILE 3 2HG2 ILE 3 -2.993 -10.870 1.697 21 2HG2 ILE 3 1HG2 ILE 3 -2.541 -10.542 3.389 22 3HG2 ILE 3 3HG2 ILE 3 -2.263 -9.319 2.133 23 1HD1 ILE 3 2HD1 ILE 3 0.381 -8.442 1.692 24 2HD1 ILE 3 1HD1 ILE 3 -0.732 -8.290 3.075 25 3HD1 ILE 3 3HD1 ILE 3 1.024 -8.264 3.341 26 HA PRO 4 HA PRO 4 -3.798 -15.155 1.112 27 1HB PRO 4 2HB PRO 4 -5.957 -15.003 2.759 28 2HB PRO 4 1HB PRO 4 -4.445 -15.809 3.293 29 1HG PRO 4 1HG PRO 4 -5.329 -12.928 3.785 30 2HG PRO 4 2HG PRO 4 -4.824 -14.155 4.999 31 1HD PRO 4 1HD PRO 4 -3.041 -12.348 4.028 32 2HD PRO 4 2HD PRO 4 -2.546 -14.044 4.333 33 H LYS 5 H LYS 5 -6.005 -15.080 0.239 34 HA LYS 5 HA LYS 5 -6.500 -12.882 -1.436 35 1HB LYS 5 2HB LYS 5 -7.339 -15.166 -1.869 36 2HB LYS 5 1HB LYS 5 -8.433 -15.039 -0.481 37 1HG LYS 5 2HG LYS 5 -9.627 -13.162 -1.599 38 2HG LYS 5 1HG LYS 5 -8.524 -13.281 -2.973 39 1HD LYS 5 2HD LYS 5 -10.628 -14.372 -3.525 40 2HD LYS 5 1HD LYS 5 -9.353 -15.596 -3.411 41 1HE LYS 5 2HE LYS 5 -10.147 -16.231 -1.148 42 2HE LYS 5 1HE LYS 5 -11.404 -14.973 -1.229 43 1HZ LYS 5 2HZ LYS 5 -12.318 -16.070 -3.157 44 2HZ LYS 5 1HZ LYS 5 -11.117 -17.269 -3.079 45 3HZ LYS 5 3HZ LYS 5 -12.262 -17.131 -1.832 46 H LYS 6 H LYS 6 -8.051 -13.803 1.611 47 HA LYS 6 HA LYS 6 -10.111 -11.930 1.771 48 1HB LYS 6 2HB LYS 6 -9.660 -13.885 3.315 49 2HB LYS 6 1HB LYS 6 -8.395 -12.931 4.088 50 1HG LYS 6 2HG LYS 6 -11.348 -12.184 4.002 51 2HG LYS 6 1HG LYS 6 -10.540 -12.973 5.360 52 1HD LYS 6 2HD LYS 6 -9.055 -10.948 5.588 53 2HD LYS 6 1HD LYS 6 -10.006 -10.160 4.317 54 1HE LYS 6 2HE LYS 6 -12.054 -10.350 5.697 55 2HE LYS 6 1HE LYS 6 -11.088 -11.080 7.004 56 1HZ LYS 6 1HZ LYS 6 -10.656 -8.404 5.809 57 2HZ LYS 6 3HZ LYS 6 -11.371 -8.716 7.317 58 3HZ LYS 6 2HZ LYS 6 -9.735 -9.097 7.056 59 H ILE 7 H ILE 7 -6.889 -11.640 3.283 60 HA ILE 7 HA ILE 7 -7.164 -8.996 4.201 61 HB ILE 7 HB ILE 7 -4.685 -10.560 3.447 62 1HG1 ILE 7 2HG1 ILE 7 -5.969 -11.606 5.239 63 2HG1 ILE 7 1HG1 ILE 7 -4.426 -10.989 5.836 64 1HG2 ILE 7 1HG2 ILE 7 -4.835 -7.948 5.006 65 2HG2 ILE 7 3HG2 ILE 7 -3.387 -8.964 4.847 66 3HG2 ILE 7 2HG2 ILE 7 -4.086 -8.191 3.413 67 1HD1 ILE 7 2HD1 ILE 7 -5.597 -9.015 6.810 68 2HD1 ILE 7 1HD1 ILE 7 -7.149 -9.648 6.208 69 3HD1 ILE 7 3HD1 ILE 7 -6.242 -10.545 7.446 70 H TRP 8 H TRP 8 -5.767 -10.162 1.141 71 HA TRP 8 HA TRP 8 -4.834 -7.735 0.117 72 1HB TRP 8 2HB TRP 8 -5.872 -10.258 -1.207 73 2HB TRP 8 1HB TRP 8 -5.438 -8.853 -2.197 74 HD1 TRP 8 1HD TRP 8 -3.810 -11.955 -1.367 75 HE1 TRP 8 1HE TRP 8 -1.300 -11.797 -1.198 76 HE3 TRP 8 3HE TRP 8 -3.396 -6.863 -0.950 77 HZ2 TRP 8 2HZ TRP 8 0.630 -9.754 -0.902 78 HZ3 TRP 8 3HZ TRP 8 -1.152 -5.859 -0.756 79 HH2 TRP 8 2HH TRP 8 0.858 -7.300 -0.733 80 H GLU 9 H GLU 9 -8.008 -9.201 -0.578 81 HA GLU 9 HA GLU 9 -8.960 -6.989 -2.094 82 1HB GLU 9 2HB GLU 9 -10.586 -9.148 -0.709 83 2HB GLU 9 1HB GLU 9 -11.149 -8.078 -2.004 84 1HG GLU 9 2HG GLU 9 -9.047 -10.282 -2.193 85 2HG GLU 9 1HG GLU 9 -10.608 -10.198 -3.022 86 H THR 10 H THR 10 -9.176 -7.734 1.320 87 HA THR 10 HA THR 10 -11.066 -5.778 2.119 88 HB THR 10 HB THR 10 -8.724 -7.055 3.582 89 HG1 THR 10 HG1 THR 10 -10.551 -8.357 2.928 90 1HG2 THR 10 1HG2 THR 10 -10.957 -5.368 4.804 91 2HG2 THR 10 3HG2 THR 10 -9.751 -6.320 5.705 92 3HG2 THR 10 2HG2 THR 10 -9.235 -4.920 4.738 93 H VAL 11 H VAL 11 -7.518 -5.606 1.936 94 HA VAL 11 HA VAL 11 -7.399 -2.838 2.725 95 HB VAL 11 HB VAL 11 -5.040 -2.914 2.224 96 1HG1 VAL 11 1HG1 VAL 11 -6.004 -5.377 3.724 97 2HG1 VAL 11 3HG1 VAL 11 -4.369 -4.690 3.823 98 3HG1 VAL 11 2HG1 VAL 11 -5.767 -3.749 4.389 99 1HG2 VAL 11 1HG2 VAL 11 -4.976 -4.266 0.190 100 2HG2 VAL 11 3HG2 VAL 11 -3.882 -4.919 1.427 101 3HG2 VAL 11 2HG2 VAL 11 -5.436 -5.710 1.125 102 H CYS 12 H CYS 12 -7.774 -4.436 -0.317 103 HA CYS 12 HA CYS 12 -6.580 -2.883 -2.201 104 1HB CYS 12 2HB CYS 12 -9.254 -4.279 -2.284 105 2HB CYS 12 1HB CYS 12 -8.621 -3.407 -3.687 106 HA PRO 13 HA PRO 13 -10.212 0.326 -2.589 107 1HB PRO 13 2HB PRO 13 -11.696 0.752 -0.280 108 2HB PRO 13 1HB PRO 13 -12.193 -0.350 -1.604 109 1HG PRO 13 1HG PRO 13 -10.704 -1.027 0.973 110 2HG PRO 13 2HG PRO 13 -12.158 -1.818 0.273 111 1HD PRO 13 1HD PRO 13 -9.752 -2.909 -0.144 112 2HD PRO 13 2HD PRO 13 -10.902 -2.795 -1.518 113 H THR 14 H THR 14 -8.885 -0.075 0.677 114 HA THR 14 HA THR 14 -8.479 2.659 1.319 115 HB THR 14 HB THR 14 -6.870 0.250 2.291 116 HG1 THR 14 HG1 THR 14 -8.479 0.225 3.954 117 1HG2 THR 14 1HG2 THR 14 -7.436 2.941 3.621 118 2HG2 THR 14 3HG2 THR 14 -6.570 1.576 4.361 119 3HG2 THR 14 2HG2 THR 14 -5.869 2.417 2.962 120 H VAL 15 H VAL 15 -6.195 0.235 0.081 121 HA VAL 15 HA VAL 15 -4.027 2.061 -0.310 122 HB VAL 15 HB VAL 15 -2.880 0.242 -1.410 123 1HG1 VAL 15 2HG1 VAL 15 -2.868 0.244 1.022 124 2HG1 VAL 15 1HG1 VAL 15 -4.379 -0.696 1.062 125 3HG1 VAL 15 3HG1 VAL 15 -2.894 -1.427 0.414 126 1HG2 VAL 15 1HG2 VAL 15 -4.660 -0.737 -2.765 127 2HG2 VAL 15 3HG2 VAL 15 -3.904 -1.982 -1.749 128 3HG2 VAL 15 2HG2 VAL 15 -5.487 -1.311 -1.298 129 H GLU 16 H GLU 16 -6.788 1.427 -2.154 130 HA GLU 16 HA GLU 16 -6.048 1.275 -4.789 131 1HB GLU 16 2HB GLU 16 -8.358 1.066 -4.001 132 2HB GLU 16 1HB GLU 16 -8.422 2.793 -3.645 133 1HG GLU 16 2HG GLU 16 -8.141 3.308 -6.058 134 2HG GLU 16 1HG GLU 16 -8.050 1.571 -6.415 135 HA PRO 17 HA PRO 17 -6.128 6.082 -5.490 136 1HB PRO 17 2HB PRO 17 -5.545 7.667 -3.284 137 2HB PRO 17 1HB PRO 17 -7.208 7.276 -3.824 138 1HG PRO 17 1HG PRO 17 -5.525 5.878 -1.696 139 2HG PRO 17 2HG PRO 17 -7.217 6.469 -1.582 140 1HD PRO 17 1HD PRO 17 -6.768 3.882 -2.112 141 2HD PRO 17 2HD PRO 17 -8.035 4.757 -3.038 142 H TRP 18 H TRP 18 -4.053 5.148 -2.762 143 HA TRP 18 HA TRP 18 -1.751 6.612 -3.509 144 1HB TRP 18 2HB TRP 18 -1.791 4.045 -1.875 145 2HB TRP 18 1HB TRP 18 -0.529 5.295 -1.877 146 HD1 TRP 18 1HD TRP 18 -2.245 8.004 -1.531 147 HE1 TRP 18 1HE TRP 18 -3.572 8.485 0.558 148 HE3 TRP 18 3HE TRP 18 -2.586 3.232 0.229 149 HZ2 TRP 18 2HZ TRP 18 -4.698 6.980 2.690 150 HZ3 TRP 18 3HZ TRP 18 -3.831 2.795 2.324 151 HH2 TRP 18 2HH TRP 18 -4.891 4.667 3.545 152 H ALA 19 H ALA 19 -2.892 3.476 -4.547 153 HA ALA 19 HA ALA 19 -0.540 2.238 -5.430 154 1HB ALA 19 2HB ALA 19 -2.722 1.091 -5.347 155 2HB ALA 19 1HB ALA 19 -3.323 2.106 -6.681 156 3HB ALA 19 3HB ALA 19 -2.004 0.951 -6.967 157 H LYS 20 H LYS 20 -2.812 4.121 -7.439 158 HA LYS 20 HA LYS 20 -1.127 4.422 -9.702 159 1HB LYS 20 2HB LYS 20 -3.507 5.988 -8.679 160 2HB LYS 20 1HB LYS 20 -2.601 6.543 -10.088 161 1HG LYS 20 2HG LYS 20 -4.530 5.251 -10.817 162 2HG LYS 20 1HG LYS 20 -3.040 4.409 -11.247 163 1HD LYS 20 2HD LYS 20 -4.703 2.812 -10.464 164 2HD LYS 20 1HD LYS 20 -3.346 2.859 -9.335 165 1HE LYS 20 2HE LYS 20 -5.457 2.766 -8.094 166 2HE LYS 20 1HE LYS 20 -4.688 4.351 -7.828 167 1HZ LYS 20 1HZ LYS 20 -6.843 3.773 -9.773 168 2HZ LYS 20 3HZ LYS 20 -7.031 4.567 -8.283 169 3HZ LYS 20 2HZ LYS 20 -6.106 5.280 -9.518 170 H LYS 21 H LYS 21 -1.506 6.360 -6.796 171 HA LYS 21 HA LYS 21 0.412 8.414 -7.580 172 1HB LYS 21 2HB LYS 21 -0.790 7.783 -4.848 173 2HB LYS 21 1HB LYS 21 -0.011 9.291 -5.344 174 1HG LYS 21 2HG LYS 21 -1.805 9.884 -6.801 175 2HG LYS 21 1HG LYS 21 -2.539 8.276 -6.692 176 1HD LYS 21 2HD LYS 21 -2.920 8.693 -4.224 177 2HD LYS 21 1HD LYS 21 -2.329 10.347 -4.462 178 1HE LYS 21 2HE LYS 21 -4.178 10.807 -6.036 179 2HE LYS 21 1HE LYS 21 -4.752 9.129 -5.872 180 1HZ LYS 21 1HZ LYS 21 -4.537 11.113 -3.682 181 2HZ LYS 21 3HZ LYS 21 -5.972 10.632 -4.452 182 3HZ LYS 21 2HZ LYS 21 -5.086 9.513 -3.530 183 H CYS 22 H CYS 22 1.557 5.847 -7.770 184 HA CYS 22 HA CYS 22 3.876 6.033 -6.043 185 1HB CYS 22 2HB CYS 22 2.135 4.858 -4.600 186 2HB CYS 22 1HB CYS 22 2.134 3.540 -5.787 187 H SER 23 H SER 23 5.373 4.216 -6.445 188 HA SER 23 HA SER 23 5.129 2.860 -9.055 189 1HB SER 23 2HB SER 23 7.327 4.888 -8.390 190 2HB SER 23 1HB SER 23 7.303 3.843 -9.826 191 HG SER 23 HG SER 23 5.310 5.785 -9.155 192 H GLY 24 H GLY 24 7.365 1.780 -9.495 193 1HA GLY 24 2HA GLY 24 9.217 0.514 -8.776 194 2HA GLY 24 1HA GLY 24 8.761 0.824 -7.098 195 H ASP 25 H ASP 25 9.461 -1.494 -7.213 196 HA ASP 25 HA ASP 25 8.050 -3.527 -8.572 197 1HB ASP 25 2HB ASP 25 9.697 -3.708 -6.003 198 2HB ASP 25 1HB ASP 25 9.257 -5.071 -7.050 199 H ILE 26 H ILE 26 7.894 -2.616 -5.141 200 HA ILE 26 HA ILE 26 5.946 -4.518 -4.361 201 HB ILE 26 HB ILE 26 6.480 -1.812 -3.086 202 1HG1 ILE 26 2HG1 ILE 26 8.609 -2.986 -3.349 203 2HG1 ILE 26 1HG1 ILE 26 8.127 -2.927 -1.655 204 1HG2 ILE 26 2HG2 ILE 26 4.461 -2.892 -2.202 205 2HG2 ILE 26 1HG2 ILE 26 5.368 -4.386 -1.897 206 3HG2 ILE 26 3HG2 ILE 26 5.759 -2.908 -0.990 207 1HD1 ILE 26 1HD1 ILE 26 7.841 -5.347 -3.498 208 2HD1 ILE 26 3HD1 ILE 26 9.074 -5.132 -2.235 209 3HD1 ILE 26 2HD1 ILE 26 7.363 -5.294 -1.784 210 H ALA 27 H ALA 27 5.611 -1.144 -5.393 211 HA ALA 27 HA ALA 27 2.856 -0.756 -5.060 212 1HB ALA 27 2HB ALA 27 4.409 1.048 -5.739 213 2HB ALA 27 1HB ALA 27 4.648 0.263 -7.316 214 3HB ALA 27 3HB ALA 27 3.055 0.924 -6.884 215 H THR 28 H THR 28 4.599 -2.074 -7.843 216 HA THR 28 HA THR 28 2.393 -2.618 -9.530 217 HB THR 28 HB THR 28 5.098 -4.019 -9.371 218 HG1 THR 28 HG1 THR 28 4.190 -1.783 -10.900 219 1HG2 THR 28 1HG2 THR 28 3.124 -3.866 -11.696 220 2HG2 THR 28 3HG2 THR 28 4.757 -4.569 -11.758 221 3HG2 THR 28 2HG2 THR 28 3.503 -5.325 -10.751 222 H TYR 29 H TYR 29 3.970 -4.586 -7.047 223 HA TYR 29 HA TYR 29 2.681 -7.055 -7.609 224 1HB TYR 29 2HB TYR 29 4.721 -6.884 -6.242 225 2HB TYR 29 1HB TYR 29 3.833 -6.016 -4.986 226 HD1 TYR 29 1HD TYR 29 1.798 -7.261 -3.896 227 HD2 TYR 29 2HD TYR 29 4.892 -9.219 -6.145 228 HE1 TYR 29 1HE TYR 29 1.122 -9.428 -2.947 229 HE2 TYR 29 2HE TYR 29 4.232 -11.385 -5.154 230 HH TYR 29 HH TYR 29 1.497 -11.626 -2.861 231 H ILE 30 H ILE 30 1.998 -4.707 -5.032 232 HA ILE 30 HA ILE 30 -0.325 -5.847 -3.965 233 HB ILE 30 HB ILE 30 0.516 -2.931 -4.164 234 1HG1 ILE 30 2HG1 ILE 30 0.835 -4.899 -1.863 235 2HG1 ILE 30 1HG1 ILE 30 2.116 -4.488 -3.009 236 1HG2 ILE 30 1HG2 ILE 30 -1.596 -4.173 -2.346 237 2HG2 ILE 30 3HG2 ILE 30 -0.998 -2.502 -2.237 238 3HG2 ILE 30 2HG2 ILE 30 -1.892 -3.027 -3.674 239 1HD1 ILE 30 1HD1 ILE 30 0.738 -2.529 -1.114 240 2HD1 ILE 30 3HD1 ILE 30 2.370 -3.206 -0.916 241 3HD1 ILE 30 2HD1 ILE 30 2.022 -2.118 -2.277 242 H LYS 31 H LYS 31 0.011 -3.430 -6.518 243 HA LYS 31 HA LYS 31 -2.633 -2.905 -7.215 244 1HB LYS 31 2HB LYS 31 -0.718 -1.726 -8.149 245 2HB LYS 31 1HB LYS 31 -0.146 -3.177 -8.954 246 1HG LYS 31 2HG LYS 31 -2.774 -1.795 -9.621 247 2HG LYS 31 1HG LYS 31 -1.247 -1.432 -10.428 248 1HD LYS 31 2HD LYS 31 -2.793 -4.063 -10.537 249 2HD LYS 31 1HD LYS 31 -2.552 -2.895 -11.829 250 1HE LYS 31 2HE LYS 31 -0.157 -3.387 -11.931 251 2HE LYS 31 1HE LYS 31 -0.293 -4.492 -10.546 252 1HZ LYS 31 1HZ LYS 31 -1.677 -4.799 -13.142 253 2HZ LYS 31 3HZ LYS 31 -0.318 -5.677 -12.623 254 3HZ LYS 31 2HZ LYS 31 -1.801 -5.849 -11.812 255 H ARG 32 H ARG 32 -0.538 -5.519 -8.383 256 HA ARG 32 HA ARG 32 -2.345 -6.745 -10.173 257 1HB ARG 32 2HB ARG 32 0.115 -7.161 -10.099 258 2HB ARG 32 1HB ARG 32 -0.102 -8.071 -8.596 259 1HG ARG 32 2HG ARG 32 -1.540 -9.703 -9.767 260 2HG ARG 32 1HG ARG 32 -1.368 -8.787 -11.273 261 1HD ARG 32 2HD ARG 32 1.089 -9.228 -11.244 262 2HD ARG 32 1HD ARG 32 0.888 -10.176 -9.749 263 HE ARG 32 HE ARG 32 -0.899 -11.199 -11.691 264 1HH1 ARG 32 2HH2 ARG 32 2.554 -10.957 -11.093 265 2HH1 ARG 32 1HH2 ARG 32 2.923 -12.406 -11.967 266 1HH2 ARG 32 2HH1 ARG 32 -0.394 -13.090 -12.833 267 2HH2 ARG 32 1HH1 ARG 32 1.252 -13.615 -12.952 268 H GLU 33 H GLU 33 -1.819 -7.281 -6.705 269 HA GLU 33 HA GLU 33 -3.309 -9.627 -6.313 270 1HB GLU 33 2HB GLU 33 -3.285 -7.281 -4.366 271 2HB GLU 33 1HB GLU 33 -3.519 -8.992 -3.993 272 1HG GLU 33 2HG GLU 33 -0.947 -7.653 -4.914 273 2HG GLU 33 1HG GLU 33 -1.280 -8.331 -3.322 274 H CYS 34 H CYS 34 -4.384 -6.265 -6.093 275 HA CYS 34 HA CYS 34 -7.138 -6.789 -5.565 276 1HB CYS 34 2HB CYS 34 -5.729 -4.325 -6.687 277 2HB CYS 34 1HB CYS 34 -7.405 -4.358 -6.101 278 H GLY 35 H GLY 35 -5.446 -5.841 -8.532 279 1HA GLY 35 2HA GLY 35 -7.759 -5.556 -10.178 280 2HA GLY 35 1HA GLY 35 -6.087 -5.680 -10.747 281 H LYS 36 H LYS 36 -5.182 -7.996 -10.372 282 HA LYS 36 HA LYS 36 -6.474 -9.693 -12.226 283 1HB LYS 36 2HB LYS 36 -4.023 -9.692 -11.761 284 2HB LYS 36 1HB LYS 36 -4.337 -10.419 -10.176 285 1HG LYS 36 2HG LYS 36 -5.374 -12.397 -11.328 286 2HG LYS 36 1HG LYS 36 -4.954 -11.672 -12.886 287 1HD LYS 36 2HD LYS 36 -3.313 -13.375 -12.302 288 2HD LYS 36 1HD LYS 36 -2.546 -11.779 -12.281 289 1HE LYS 36 2HE LYS 36 -2.653 -11.720 -9.817 290 2HE LYS 36 1HE LYS 36 -3.538 -13.263 -9.798 291 1HZ LYS 36 1HZ LYS 36 -0.803 -12.839 -10.854 292 2HZ LYS 36 3HZ LYS 36 -1.197 -13.567 -9.372 293 3HZ LYS 36 2HZ LYS 36 -1.645 -14.313 -10.830 294 H LEU 37 H LEU 37 -5.900 -10.354 -8.754 295 HA LEU 37 HA LEU 37 -7.849 -12.509 -8.724 296 1HB LEU 37 2HB LEU 37 -5.667 -12.316 -7.355 297 2HB LEU 37 1HB LEU 37 -6.552 -11.220 -6.296 298 HG LEU 37 HG LEU 37 -7.235 -14.117 -6.856 299 1HD1 LEU 37 2HD1 LEU 37 -5.261 -13.890 -5.446 300 2HD1 LEU 37 1HD1 LEU 37 -6.127 -12.779 -4.359 301 3HD1 LEU 37 3HD1 LEU 37 -6.630 -14.481 -4.477 302 1HD2 LEU 37 2HD2 LEU 37 -8.659 -12.179 -4.991 303 2HD2 LEU 37 1HD2 LEU 37 -9.328 -12.936 -6.460 304 3HD2 LEU 37 3HD2 LEU 37 -8.924 -13.938 -5.062 305 1H TRP 1 1H TRP 1 -5.608 1.095 11.857 306 2H TRP 1 3H TRP 1 -5.547 2.429 10.805 307 3H TRP 1 2H TRP 1 -7.019 1.979 11.522 308 HA TRP 1 HA TRP 1 -6.966 1.297 9.241 309 1HB TRP 1 2HB TRP 1 -4.447 1.184 9.188 310 2HB TRP 1 1HB TRP 1 -4.521 -0.337 10.087 311 HD1 TRP 1 1HD TRP 1 -6.347 -2.309 8.639 312 HE1 TRP 1 1HE TRP 1 -6.269 -2.873 6.185 313 HE3 TRP 1 3HE TRP 1 -3.773 1.799 7.016 314 HZ2 TRP 1 2HZ TRP 1 -5.236 -1.692 3.820 315 HZ3 TRP 1 3HZ TRP 1 -3.238 2.014 4.613 316 HH2 TRP 1 2HH TRP 1 -3.969 0.272 3.019 317 H SER 2 H SER 2 -5.641 -1.254 11.315 318 HA SER 2 HA SER 2 -8.211 -2.287 12.199 319 1HB SER 2 2HB SER 2 -6.514 -3.828 10.184 320 2HB SER 2 1HB SER 2 -7.791 -4.582 11.158 321 HG SER 2 HG SER 2 -8.120 -2.476 9.249 322 H THR 3 H THR 3 -7.888 -4.384 13.393 323 HA THR 3 HA THR 3 -5.612 -4.262 15.175 324 HB THR 3 HB THR 3 -7.783 -6.382 14.845 325 HG1 THR 3 HG1 THR 3 -7.504 -4.194 16.655 326 1HG2 THR 3 1HG2 THR 3 -5.844 -5.946 17.165 327 2HG2 THR 3 3HG2 THR 3 -7.196 -7.103 17.139 328 3HG2 THR 3 2HG2 THR 3 -5.818 -7.323 16.037 329 H ILE 4 H ILE 4 -6.789 -6.852 13.042 330 HA ILE 4 HA ILE 4 -4.173 -8.161 13.002 331 HB ILE 4 HB ILE 4 -6.808 -8.879 11.677 332 1HG1 ILE 4 2HG1 ILE 4 -7.081 -8.926 14.073 333 2HG1 ILE 4 1HG1 ILE 4 -7.054 -10.576 13.449 334 1HG2 ILE 4 1HG2 ILE 4 -4.298 -10.571 11.981 335 2HG2 ILE 4 3HG2 ILE 4 -5.872 -11.156 11.395 336 3HG2 ILE 4 2HG2 ILE 4 -4.978 -9.938 10.463 337 1HD1 ILE 4 2HD1 ILE 4 -4.694 -10.830 14.198 338 2HD1 ILE 4 1HD1 ILE 4 -4.722 -9.166 14.831 339 3HD1 ILE 4 3HD1 ILE 4 -5.770 -10.409 15.549 340 H VAL 5 H VAL 5 -6.419 -6.783 10.623 341 HA VAL 5 HA VAL 5 -4.982 -7.406 8.300 342 HB VAL 5 HB VAL 5 -6.804 -5.015 8.697 343 1HG1 VAL 5 1HG1 VAL 5 -6.026 -6.474 6.151 344 2HG1 VAL 5 3HG1 VAL 5 -7.249 -5.187 6.280 345 3HG1 VAL 5 2HG1 VAL 5 -5.543 -4.824 6.620 346 1HG2 VAL 5 2HG2 VAL 5 -7.526 -7.851 7.867 347 2HG2 VAL 5 1HG2 VAL 5 -7.968 -7.054 9.394 348 3HG2 VAL 5 3HG2 VAL 5 -8.627 -6.455 7.856 349 H LYS 6 H LYS 6 -4.800 -4.467 10.298 350 HA LYS 6 HA LYS 6 -3.060 -2.910 8.751 351 1HB LYS 6 2HB LYS 6 -4.107 -2.104 10.852 352 2HB LYS 6 1HB LYS 6 -3.064 -3.183 11.794 353 1HG LYS 6 2HG LYS 6 -1.056 -1.992 10.754 354 2HG LYS 6 1HG LYS 6 -2.191 -0.828 10.072 355 1HD LYS 6 2HD LYS 6 -1.939 -1.333 13.054 356 2HD LYS 6 1HD LYS 6 -0.940 -0.163 12.193 357 1HE LYS 6 2HE LYS 6 -2.723 1.081 13.193 358 2HE LYS 6 1HE LYS 6 -3.109 0.987 11.462 359 1HZ LYS 6 2HZ LYS 6 -4.560 -0.863 11.930 360 2HZ LYS 6 1HZ LYS 6 -4.195 -0.769 13.584 361 3HZ LYS 6 3HZ LYS 6 -5.020 0.505 12.825 362 H LEU 7 H LEU 7 -2.202 -5.203 11.330 363 HA LEU 7 HA LEU 7 0.579 -5.021 11.251 364 1HB LEU 7 2HB LEU 7 -1.136 -7.474 11.832 365 2HB LEU 7 1HB LEU 7 0.571 -7.306 12.252 366 HG LEU 7 HG LEU 7 -1.660 -5.523 13.291 367 1HD1 LEU 7 1HD1 LEU 7 -0.197 -7.806 14.680 368 2HD1 LEU 7 3HD1 LEU 7 -1.350 -6.695 15.456 369 3HD1 LEU 7 2HD1 LEU 7 -1.904 -7.797 14.174 370 1HD2 LEU 7 2HD2 LEU 7 1.267 -5.676 14.111 371 2HD2 LEU 7 1HD2 LEU 7 0.480 -4.335 13.247 372 3HD2 LEU 7 3HD2 LEU 7 0.015 -4.705 14.920 373 H THR 8 H THR 8 -1.551 -7.040 9.306 374 HA THR 8 HA THR 8 0.481 -8.626 8.069 375 HB THR 8 HB THR 8 -2.344 -8.013 7.091 376 HG1 THR 8 HG1 THR 8 -2.259 -8.893 9.226 377 1HG2 THR 8 1HG2 THR 8 -0.498 -10.377 6.499 378 2HG2 THR 8 3HG2 THR 8 -2.188 -10.225 5.970 379 3HG2 THR 8 2HG2 THR 8 -0.958 -9.102 5.347 380 H ILE 9 H ILE 9 -1.379 -5.820 6.881 381 HA ILE 9 HA ILE 9 -0.073 -5.939 4.299 382 HB ILE 9 HB ILE 9 -2.481 -5.407 4.608 383 1HG1 ILE 9 2HG1 ILE 9 -2.596 -3.606 2.899 384 2HG1 ILE 9 1HG1 ILE 9 -0.870 -3.312 3.121 385 1HG2 ILE 9 2HG2 ILE 9 -2.387 -3.890 6.552 386 2HG2 ILE 9 1HG2 ILE 9 -1.548 -2.671 5.573 387 3HG2 ILE 9 3HG2 ILE 9 -3.214 -3.132 5.177 388 1HD1 ILE 9 1HD1 ILE 9 -2.088 -5.927 2.131 389 2HD1 ILE 9 3HD1 ILE 9 -1.294 -4.696 1.121 390 3HD1 ILE 9 2HD1 ILE 9 -0.349 -5.600 2.321 391 H CYS 10 H CYS 10 -0.105 -3.604 6.941 392 HA CYS 10 HA CYS 10 1.223 -1.453 6.019 393 1HB CYS 10 2HB CYS 10 1.362 -2.772 8.728 394 2HB CYS 10 1HB CYS 10 2.249 -1.279 8.391 395 HA PRO 11 HA PRO 11 5.726 -3.115 6.944 396 1HB PRO 11 2HB PRO 11 6.038 -5.835 6.382 397 2HB PRO 11 1HB PRO 11 5.848 -5.146 8.024 398 1HG PRO 11 1HG PRO 11 3.714 -6.304 6.185 399 2HG PRO 11 2HG PRO 11 4.009 -6.649 7.922 400 1HD PRO 11 1HD PRO 11 2.093 -4.918 7.264 401 2HD PRO 11 2HD PRO 11 3.214 -4.484 8.597 402 H THR 12 H THR 12 3.849 -5.006 4.589 403 HA THR 12 HA THR 12 5.605 -4.821 2.373 404 HB THR 12 HB THR 12 2.552 -4.934 2.315 405 HG1 THR 12 HG1 THR 12 2.924 -7.217 2.299 406 1HG2 THR 12 2HG2 THR 12 3.570 -4.501 0.092 407 2HG2 THR 12 1HG2 THR 12 4.617 -5.922 0.295 408 3HG2 THR 12 3HG2 THR 12 2.855 -6.126 0.173 409 H LEU 13 H LEU 13 2.903 -2.770 3.398 410 HA LEU 13 HA LEU 13 2.838 -0.956 1.256 411 1HB LEU 13 2HB LEU 13 2.144 -0.424 4.176 412 2HB LEU 13 1HB LEU 13 1.713 0.605 2.808 413 HG LEU 13 HG LEU 13 0.771 -2.234 3.240 414 1HD1 LEU 13 1HD1 LEU 13 -0.729 0.406 3.497 415 2HD1 LEU 13 3HD1 LEU 13 -1.467 -1.208 3.606 416 3HD1 LEU 13 2HD1 LEU 13 -0.283 -0.689 4.825 417 1HD2 LEU 13 2HD2 LEU 13 0.019 -0.264 1.043 418 2HD2 LEU 13 1HD2 LEU 13 0.950 -1.768 0.846 419 3HD2 LEU 13 3HD2 LEU 13 -0.758 -1.839 1.325 420 H LYS 14 H LYS 14 4.894 -0.955 4.118 421 HA LYS 14 HA LYS 14 5.936 1.677 3.915 422 1HB LYS 14 2HB LYS 14 7.128 -0.883 5.052 423 2HB LYS 14 1HB LYS 14 7.930 0.688 5.169 424 1HG LYS 14 2HG LYS 14 5.162 0.068 6.282 425 2HG LYS 14 1HG LYS 14 6.660 0.074 7.228 426 1HD LYS 14 2HD LYS 14 6.987 2.483 6.654 427 2HD LYS 14 1HD LYS 14 5.461 2.468 5.755 428 1HE LYS 14 2HE LYS 14 5.732 1.905 8.740 429 2HE LYS 14 1HE LYS 14 5.203 3.441 8.021 430 1HZ LYS 14 1HZ LYS 14 3.874 0.817 7.669 431 2HZ LYS 14 3HZ LYS 14 3.348 2.073 8.685 432 3HZ LYS 14 2HZ LYS 14 3.365 2.295 7.001 433 H SER 15 H SER 15 7.169 -1.392 2.654 434 HA SER 15 HA SER 15 9.522 -0.517 1.411 435 1HB SER 15 2HB SER 15 7.610 -2.701 0.449 436 2HB SER 15 1HB SER 15 9.327 -2.533 0.006 437 HG SER 15 HG SER 15 8.318 -2.933 2.653 438 H MET 16 H MET 16 6.273 -0.817 0.042 439 HA MET 16 HA MET 16 6.681 0.349 -2.496 440 1HB MET 16 2HB MET 16 4.655 -0.898 -1.848 441 2HB MET 16 1HB MET 16 4.239 0.346 -0.665 442 1HG MET 16 2HG MET 16 3.970 1.987 -2.517 443 2HG MET 16 1HG MET 16 4.357 0.715 -3.686 444 1HE MET 16 1HE MET 16 1.783 2.097 -1.052 445 2HE MET 16 3HE MET 16 0.551 0.815 -1.012 446 3HE MET 16 2HE MET 16 2.173 0.507 -0.353 447 H ALA 17 H ALA 17 5.920 1.792 0.619 448 HA ALA 17 HA ALA 17 4.799 4.235 -0.189 449 1HB ALA 17 1HB ALA 17 6.304 3.572 2.381 450 2HB ALA 17 3HB ALA 17 5.263 4.987 2.139 451 3HB ALA 17 2HB ALA 17 4.562 3.360 2.091 452 H LYS 18 H LYS 18 8.132 3.525 0.792 453 HA LYS 18 HA LYS 18 9.193 6.128 0.670 454 1HB LYS 18 2HB LYS 18 10.690 3.563 -0.022 455 2HB LYS 18 1HB LYS 18 11.382 5.077 0.580 456 1HG LYS 18 2HG LYS 18 9.586 3.148 2.103 457 2HG LYS 18 1HG LYS 18 11.303 3.443 2.381 458 1HD LYS 18 2HD LYS 18 10.849 5.713 3.164 459 2HD LYS 18 1HD LYS 18 9.132 5.553 2.761 460 1HE LYS 18 2HE LYS 18 10.596 3.882 4.857 461 2HE LYS 18 1HE LYS 18 9.551 5.278 5.200 462 1HZ LYS 18 1HZ LYS 18 8.722 2.790 3.818 463 2HZ LYS 18 3HZ LYS 18 8.366 3.201 5.427 464 3HZ LYS 18 2HZ LYS 18 7.727 4.123 4.152 465 H LYS 19 H LYS 19 9.172 3.592 -1.811 466 HA LYS 19 HA LYS 19 10.206 5.407 -3.868 467 1HB LYS 19 2HB LYS 19 10.185 3.393 -5.297 468 2HB LYS 19 1HB LYS 19 11.036 3.121 -3.772 469 1HG LYS 19 2HG LYS 19 9.024 1.977 -2.856 470 2HG LYS 19 1HG LYS 19 8.188 2.228 -4.396 471 1HD LYS 19 2HD LYS 19 9.963 0.862 -5.534 472 2HD LYS 19 1HD LYS 19 10.715 0.578 -3.961 473 1HE LYS 19 2HE LYS 19 9.326 -1.350 -4.661 474 2HE LYS 19 1HE LYS 19 8.705 -0.611 -3.167 475 1HZ LYS 19 1HZ LYS 19 7.690 -0.113 -5.907 476 2HZ LYS 19 3HZ LYS 19 6.944 -1.081 -4.729 477 3HZ LYS 19 2HZ LYS 19 7.097 0.593 -4.482 478 H CYS 20 H CYS 20 7.508 5.922 -2.715 479 HA CYS 20 HA CYS 20 5.779 5.626 -5.090 480 1HB CYS 20 2HB CYS 20 5.229 6.795 -2.338 481 2HB CYS 20 1HB CYS 20 4.069 6.820 -3.664 482 H GLU 21 H GLU 21 4.433 7.516 -5.610 483 HA GLU 21 HA GLU 21 6.054 9.824 -6.393 484 1HB GLU 21 2HB GLU 21 3.068 9.248 -6.750 485 2HB GLU 21 1HB GLU 21 4.035 10.422 -7.656 486 1HG GLU 21 2HG GLU 21 5.270 8.667 -8.781 487 2HG GLU 21 1HG GLU 21 4.583 7.415 -7.735 488 H GLY 22 H GLY 22 5.448 11.989 -5.818 489 1HA GLY 22 2HA GLY 22 4.838 13.702 -4.385 490 2HA GLY 22 1HA GLY 22 3.323 12.809 -4.183 491 H SER 23 H SER 23 3.499 13.842 -2.043 492 HA SER 23 HA SER 23 5.268 12.553 -0.085 493 1HB SER 23 2HB SER 23 2.973 14.538 0.258 494 2HB SER 23 1HB SER 23 4.070 13.998 1.550 495 HG SER 23 HG SER 23 5.819 14.860 0.281 496 H ILE 24 H ILE 24 3.540 10.815 -1.562 497 HA ILE 24 HA ILE 24 1.315 9.949 0.037 498 HB ILE 24 HB ILE 24 2.898 8.557 -2.144 499 1HG1 ILE 24 2HG1 ILE 24 1.816 10.584 -2.952 500 2HG1 ILE 24 1HG1 ILE 24 1.046 9.148 -3.632 501 1HG2 ILE 24 1HG2 ILE 24 0.232 7.719 -0.945 502 2HG2 ILE 24 3HG2 ILE 24 0.971 7.023 -2.407 503 3HG2 ILE 24 2HG2 ILE 24 1.774 6.838 -0.834 504 1HD1 ILE 24 2HD1 ILE 24 -0.826 9.398 -2.005 505 2HD1 ILE 24 1HD1 ILE 24 -0.037 10.848 -1.339 506 3HD1 ILE 24 3HD1 ILE 24 -0.627 10.847 -3.014 507 H ALA 25 H ALA 25 4.709 9.107 -0.128 508 HA ALA 25 HA ALA 25 4.955 6.802 1.359 509 1HB ALA 25 2HB ALA 25 6.869 8.060 0.384 510 2HB ALA 25 1HB ALA 25 6.656 9.334 1.600 511 3HB ALA 25 3HB ALA 25 7.157 7.702 2.103 512 H THR 26 H THR 26 4.678 10.098 2.593 513 HA THR 26 HA THR 26 4.767 9.610 5.369 514 HB THR 26 HB THR 26 3.281 11.799 3.846 515 HG1 THR 26 HG1 THR 26 5.948 11.674 4.862 516 1HG2 THR 26 1HG2 THR 26 4.324 11.786 6.717 517 2HG2 THR 26 3HG2 THR 26 3.601 13.177 5.877 518 3HG2 THR 26 2HG2 THR 26 2.611 11.746 6.236 519 H MET 27 H MET 27 2.016 9.770 3.145 520 HA MET 27 HA MET 27 -0.103 9.620 4.993 521 1HB MET 27 2HB MET 27 -0.014 8.545 2.139 522 2HB MET 27 1HB MET 27 -1.476 8.865 3.075 523 1HG MET 27 2HG MET 27 -0.870 11.273 3.199 524 2HG MET 27 1HG MET 27 0.575 10.949 2.226 525 1HE MET 27 1HE MET 27 -0.033 12.749 0.455 526 2HE MET 27 3HE MET 27 -1.630 12.895 -0.319 527 3HE MET 27 2HE MET 27 -1.458 13.186 1.429 528 H ILE 28 H ILE 28 1.348 6.977 3.101 529 HA ILE 28 HA ILE 28 -0.086 4.791 4.073 530 HB ILE 28 HB ILE 28 2.854 4.974 3.307 531 1HG1 ILE 28 2HG1 ILE 28 1.460 5.749 1.482 532 2HG1 ILE 28 1HG1 ILE 28 2.196 4.195 1.081 533 1HG2 ILE 28 1HG2 ILE 28 1.107 2.498 3.514 534 2HG2 ILE 28 3HG2 ILE 28 2.735 2.549 2.793 535 3HG2 ILE 28 2HG2 ILE 28 2.517 2.898 4.521 536 1HD1 ILE 28 2HD1 ILE 28 0.045 3.048 1.592 537 2HD1 ILE 28 1HD1 ILE 28 -0.688 4.620 1.994 538 3HD1 ILE 28 3HD1 ILE 28 -0.151 4.286 0.333 539 H LYS 29 H LYS 29 2.956 6.107 5.271 540 HA LYS 29 HA LYS 29 3.390 4.426 7.482 541 1HB LYS 29 2HB LYS 29 5.068 5.909 6.464 542 2HB LYS 29 1HB LYS 29 4.182 7.334 7.022 543 1HG LYS 29 2HG LYS 29 4.641 6.786 9.350 544 2HG LYS 29 1HG LYS 29 5.386 5.248 8.889 545 1HD LYS 29 2HD LYS 29 6.450 8.001 8.134 546 2HD LYS 29 1HD LYS 29 7.059 6.997 9.460 547 1HE LYS 29 2HE LYS 29 7.702 5.228 7.815 548 2HE LYS 29 1HE LYS 29 7.129 6.267 6.490 549 1HZ LYS 29 2HZ LYS 29 8.709 7.937 7.160 550 2HZ LYS 29 1HZ LYS 29 9.263 6.947 8.424 551 3HZ LYS 29 3HZ LYS 29 9.491 6.470 6.811 552 H LYS 30 H LYS 30 1.472 7.369 7.195 553 HA LYS 30 HA LYS 30 1.234 8.008 9.920 554 1HB LYS 30 2HB LYS 30 0.701 9.601 8.158 555 2HB LYS 30 1HB LYS 30 -0.642 8.602 7.604 556 1HG LYS 30 2HG LYS 30 -1.517 10.489 8.808 557 2HG LYS 30 1HG LYS 30 -1.848 9.022 9.725 558 1HD LYS 30 2HD LYS 30 0.505 10.831 10.375 559 2HD LYS 30 1HD LYS 30 -1.113 11.131 11.017 560 1HE LYS 30 2HE LYS 30 -1.060 8.818 12.046 561 2HE LYS 30 1HE LYS 30 0.642 8.689 11.553 562 1HZ LYS 30 1HZ LYS 30 -0.485 10.786 13.294 563 2HZ LYS 30 3HZ LYS 30 0.447 9.457 13.795 564 3HZ LYS 30 2HZ LYS 30 1.137 10.654 12.806 565 H LYS 31 H LYS 31 -1.199 6.343 7.858 566 HA LYS 31 HA LYS 31 -2.995 5.772 9.961 567 1HB LYS 31 2HB LYS 31 -2.632 4.525 7.237 568 2HB LYS 31 1HB LYS 31 -3.787 3.851 8.394 569 1HG LYS 31 2HG LYS 31 -5.081 5.322 7.092 570 2HG LYS 31 1HG LYS 31 -4.778 6.211 8.586 571 1HD LYS 31 2HD LYS 31 -4.531 7.771 6.800 572 2HD LYS 31 1HD LYS 31 -2.894 7.428 7.378 573 1HE LYS 31 2HE LYS 31 -2.515 5.885 5.491 574 2HE LYS 31 1HE LYS 31 -4.196 6.104 4.957 575 1HZ LYS 31 2HZ LYS 31 -3.752 8.434 4.625 576 2HZ LYS 31 1HZ LYS 31 -2.145 8.232 5.137 577 3HZ LYS 31 3HZ LYS 31 -2.683 7.484 3.710 578 H CYS 32 H CYS 32 -0.404 3.754 8.630 579 HA CYS 32 HA CYS 32 -0.864 1.423 10.166 580 1HB CYS 32 2HB CYS 32 1.613 2.608 8.871 581 2HB CYS 32 1HB CYS 32 1.655 1.053 9.718 582 H ASP 33 H ASP 33 1.948 3.527 10.713 583 HA ASP 33 HA ASP 33 1.765 3.044 13.619 584 1HB ASP 33 2HB ASP 33 4.042 4.125 13.703 585 2HB ASP 33 1HB ASP 33 3.940 2.585 12.839 586 H LYS 34 H LYS 34 -0.233 4.330 13.423 587 HA LYS 34 HA LYS 34 -0.137 7.184 13.152 588 1HB LYS 34 2HB LYS 34 -2.138 5.732 12.797 589 2HB LYS 34 1HB LYS 34 -2.182 5.389 14.529 590 1HG LYS 34 2HG LYS 34 -2.671 7.729 15.040 591 2HG LYS 34 1HG LYS 34 -2.480 8.181 13.339 592 1HD LYS 34 2HD LYS 34 -4.620 6.314 14.455 593 2HD LYS 34 1HD LYS 34 -4.864 8.012 14.022 594 1HE LYS 34 2HE LYS 34 -4.302 7.483 11.646 595 2HE LYS 34 1HE LYS 34 -4.101 5.771 12.086 596 1HZ LYS 34 1HZ LYS 34 -6.571 7.368 12.416 597 2HZ LYS 34 3HZ LYS 34 -6.286 6.208 11.208 598 3HZ LYS 34 2HZ LYS 34 -6.376 5.736 12.838 No H/Q in entry = 598 Start of MODEL 18 Raw file had 604 H/Q atoms Start of MODEL 18 1 1H GLY 1 1H GLY 1 2.948 -13.586 7.846 2 2H GLY 1 3H GLY 1 3.983 -12.589 8.754 3 3H GLY 1 2H GLY 1 2.619 -11.925 7.988 4 1HA GLY 1 2HA GLY 1 4.621 -11.386 6.787 5 2HA GLY 1 1HA GLY 1 4.967 -13.120 6.637 6 H VAL 2 H VAL 2 2.924 -14.367 5.848 7 HA VAL 2 HA VAL 2 2.380 -13.566 3.158 8 HB VAL 2 HB VAL 2 2.545 -15.900 4.011 9 1HG1 VAL 2 2HG1 VAL 2 1.333 -15.737 6.111 10 2HG1 VAL 2 1HG1 VAL 2 -0.189 -15.413 5.248 11 3HG1 VAL 2 3HG1 VAL 2 0.608 -16.995 5.086 12 1HG2 VAL 2 1HG2 VAL 2 1.559 -15.540 1.817 13 2HG2 VAL 2 3HG2 VAL 2 0.770 -16.901 2.643 14 3HG2 VAL 2 2HG2 VAL 2 -0.055 -15.332 2.540 15 H ILE 3 H ILE 3 0.203 -13.426 2.243 16 HA ILE 3 HA ILE 3 -1.822 -12.113 3.964 17 HB ILE 3 HB ILE 3 -0.796 -10.958 1.346 18 1HG1 ILE 3 2HG1 ILE 3 -0.393 -10.011 4.209 19 2HG1 ILE 3 1HG1 ILE 3 0.847 -10.625 3.116 20 1HG2 ILE 3 2HG2 ILE 3 -3.209 -10.566 1.669 21 2HG2 ILE 3 1HG2 ILE 3 -2.897 -9.926 3.298 22 3HG2 ILE 3 3HG2 ILE 3 -2.314 -9.048 1.865 23 1HD1 ILE 3 1HD1 ILE 3 -0.705 -8.033 2.713 24 2HD1 ILE 3 3HD1 ILE 3 0.970 -8.182 3.284 25 3HD1 ILE 3 2HD1 ILE 3 0.552 -8.679 1.629 26 HA PRO 4 HA PRO 4 -3.953 -15.146 1.346 27 1HB PRO 4 2HB PRO 4 -6.240 -15.352 2.796 28 2HB PRO 4 1HB PRO 4 -4.684 -15.970 3.444 29 1HG PRO 4 1HG PRO 4 -5.996 -13.260 3.936 30 2HG PRO 4 2HG PRO 4 -5.432 -14.454 5.154 31 1HD PRO 4 1HD PRO 4 -3.844 -12.374 4.381 32 2HD PRO 4 2HD PRO 4 -3.143 -13.992 4.724 33 H LYS 5 H LYS 5 -6.237 -15.290 0.468 34 HA LYS 5 HA LYS 5 -6.728 -13.195 -1.328 35 1HB LYS 5 2HB LYS 5 -7.389 -15.520 -1.717 36 2HB LYS 5 1HB LYS 5 -8.572 -15.439 -0.406 37 1HG LYS 5 2HG LYS 5 -9.879 -13.755 -1.622 38 2HG LYS 5 1HG LYS 5 -8.685 -13.721 -2.920 39 1HD LYS 5 2HD LYS 5 -10.187 -16.255 -2.203 40 2HD LYS 5 1HD LYS 5 -10.866 -15.047 -3.296 41 1HE LYS 5 2HE LYS 5 -9.830 -16.827 -4.603 42 2HE LYS 5 1HE LYS 5 -8.894 -15.334 -4.812 43 1HZ LYS 5 1HZ LYS 5 -8.222 -17.533 -2.948 44 2HZ LYS 5 3HZ LYS 5 -7.496 -17.258 -4.459 45 3HZ LYS 5 2HZ LYS 5 -7.314 -16.121 -3.213 46 H LYS 6 H LYS 6 -8.471 -14.054 1.639 47 HA LYS 6 HA LYS 6 -10.557 -12.187 1.505 48 1HB LYS 6 2HB LYS 6 -10.503 -14.068 3.097 49 2HB LYS 6 1HB LYS 6 -9.173 -13.301 3.978 50 1HG LYS 6 2HG LYS 6 -11.335 -12.956 5.121 51 2HG LYS 6 1HG LYS 6 -10.631 -11.418 4.605 52 1HD LYS 6 2HD LYS 6 -12.150 -11.396 2.626 53 2HD LYS 6 1HD LYS 6 -12.857 -12.931 3.162 54 1HE LYS 6 2HE LYS 6 -13.672 -11.833 5.234 55 2HE LYS 6 1HE LYS 6 -12.938 -10.297 4.714 56 1HZ LYS 6 2HZ LYS 6 -14.331 -10.346 2.759 57 2HZ LYS 6 1HZ LYS 6 -15.030 -11.810 3.258 58 3HZ LYS 6 3HZ LYS 6 -15.274 -10.399 4.170 59 H ILE 7 H ILE 7 -7.406 -11.843 3.135 60 HA ILE 7 HA ILE 7 -7.800 -9.218 4.113 61 HB ILE 7 HB ILE 7 -5.242 -10.671 3.379 62 1HG1 ILE 7 2HG1 ILE 7 -6.527 -11.762 5.163 63 2HG1 ILE 7 1HG1 ILE 7 -5.004 -11.100 5.768 64 1HG2 ILE 7 1HG2 ILE 7 -5.546 -8.070 4.937 65 2HG2 ILE 7 3HG2 ILE 7 -4.049 -9.017 4.806 66 3HG2 ILE 7 2HG2 ILE 7 -4.757 -8.276 3.357 67 1HD1 ILE 7 2HD1 ILE 7 -6.237 -9.163 6.734 68 2HD1 ILE 7 1HD1 ILE 7 -7.767 -9.838 6.123 69 3HD1 ILE 7 3HD1 ILE 7 -6.842 -10.708 7.366 70 H TRP 8 H TRP 8 -6.383 -10.322 1.046 71 HA TRP 8 HA TRP 8 -5.662 -7.834 -0.021 72 1HB TRP 8 2HB TRP 8 -6.571 -10.409 -1.330 73 2HB TRP 8 1HB TRP 8 -6.111 -8.995 -2.299 74 HD1 TRP 8 1HD TRP 8 -4.478 -12.071 -1.550 75 HE1 TRP 8 1HE TRP 8 -1.985 -11.911 -1.231 76 HE3 TRP 8 3HE TRP 8 -4.127 -7.009 -0.786 77 HZ2 TRP 8 2HZ TRP 8 -0.092 -9.882 -0.687 78 HZ3 TRP 8 3HZ TRP 8 -1.917 -6.020 -0.356 79 HH2 TRP 8 2HH TRP 8 0.102 -7.447 -0.318 80 H GLU 9 H GLU 9 -8.796 -9.467 -0.175 81 HA GLU 9 HA GLU 9 -10.209 -7.595 -1.756 82 1HB GLU 9 2HB GLU 9 -11.212 -9.350 0.533 83 2HB GLU 9 1HB GLU 9 -12.244 -8.486 -0.610 84 1HG GLU 9 2HG GLU 9 -11.443 -9.817 -2.472 85 2HG GLU 9 1HG GLU 9 -10.191 -10.569 -1.470 86 H THR 10 H THR 10 -9.733 -7.770 1.745 87 HA THR 10 HA THR 10 -11.397 -5.624 2.539 88 HB THR 10 HB THR 10 -8.879 -6.724 3.866 89 HG1 THR 10 HG1 THR 10 -10.550 -8.271 3.474 90 1HG2 THR 10 1HG2 THR 10 -11.189 -5.157 5.099 91 2HG2 THR 10 3HG2 THR 10 -9.841 -5.907 5.989 92 3HG2 THR 10 2HG2 THR 10 -9.528 -4.556 4.876 93 H VAL 11 H VAL 11 -7.910 -5.712 1.901 94 HA VAL 11 HA VAL 11 -7.460 -2.955 2.549 95 HB VAL 11 HB VAL 11 -5.201 -3.281 1.753 96 1HG1 VAL 11 1HG1 VAL 11 -6.183 -5.612 3.432 97 2HG1 VAL 11 3HG1 VAL 11 -4.492 -5.088 3.286 98 3HG1 VAL 11 2HG1 VAL 11 -5.699 -4.005 4.013 99 1HG2 VAL 11 2HG2 VAL 11 -6.075 -6.010 0.766 100 2HG2 VAL 11 1HG2 VAL 11 -5.537 -4.646 -0.239 101 3HG2 VAL 11 3HG2 VAL 11 -4.395 -5.441 0.866 102 H CYS 12 H CYS 12 -8.149 -4.632 -0.433 103 HA CYS 12 HA CYS 12 -7.210 -3.353 -2.534 104 1HB CYS 12 2HB CYS 12 -9.984 -4.304 -1.962 105 2HB CYS 12 1HB CYS 12 -9.748 -3.358 -3.426 106 HA PRO 13 HA PRO 13 -10.110 0.486 -2.747 107 1HB PRO 13 2HB PRO 13 -11.558 1.210 -0.512 108 2HB PRO 13 1HB PRO 13 -12.178 0.085 -1.765 109 1HG PRO 13 1HG PRO 13 -10.801 -0.592 0.877 110 2HG PRO 13 2HG PRO 13 -12.347 -1.230 0.221 111 1HD PRO 13 1HD PRO 13 -10.074 -2.640 -0.095 112 2HD PRO 13 2HD PRO 13 -11.245 -2.517 -1.450 113 H THR 14 H THR 14 -8.977 0.009 0.583 114 HA THR 14 HA THR 14 -8.217 2.675 1.163 115 HB THR 14 HB THR 14 -7.076 0.087 2.313 116 HG1 THR 14 HG1 THR 14 -8.772 0.394 3.862 117 1HG2 THR 14 1HG2 THR 14 -7.268 2.887 3.518 118 2HG2 THR 14 3HG2 THR 14 -6.712 1.428 4.364 119 3HG2 THR 14 2HG2 THR 14 -5.772 2.075 3.000 120 H VAL 15 H VAL 15 -6.325 -0.059 -0.042 121 HA VAL 15 HA VAL 15 -3.816 1.325 -0.156 122 HB VAL 15 HB VAL 15 -2.953 -0.625 -1.274 123 1HG1 VAL 15 2HG1 VAL 15 -3.182 -0.745 1.147 124 2HG1 VAL 15 1HG1 VAL 15 -4.839 -1.365 0.994 125 3HG1 VAL 15 3HG1 VAL 15 -3.466 -2.349 0.430 126 1HG2 VAL 15 1HG2 VAL 15 -4.751 -1.173 -2.838 127 2HG2 VAL 15 3HG2 VAL 15 -4.333 -2.587 -1.847 128 3HG2 VAL 15 2HG2 VAL 15 -5.800 -1.660 -1.485 129 H GLU 16 H GLU 16 -6.436 0.886 -2.372 130 HA GLU 16 HA GLU 16 -5.400 1.059 -4.888 131 1HB GLU 16 2HB GLU 16 -7.783 0.781 -4.378 132 2HB GLU 16 1HB GLU 16 -7.896 2.467 -3.867 133 1HG GLU 16 2HG GLU 16 -7.313 3.189 -6.190 134 2HG GLU 16 1HG GLU 16 -7.253 1.484 -6.684 135 HA PRO 17 HA PRO 17 -5.472 5.933 -4.995 136 1HB PRO 17 2HB PRO 17 -5.003 7.206 -2.567 137 2HB PRO 17 1HB PRO 17 -6.631 6.918 -3.258 138 1HG PRO 17 1HG PRO 17 -5.096 5.217 -1.244 139 2HG PRO 17 2HG PRO 17 -6.788 5.817 -1.151 140 1HD PRO 17 1HD PRO 17 -6.346 3.323 -1.998 141 2HD PRO 17 2HD PRO 17 -7.520 4.344 -2.893 142 H TRP 18 H TRP 18 -3.469 4.640 -2.327 143 HA TRP 18 HA TRP 18 -1.145 6.192 -2.882 144 1HB TRP 18 2HB TRP 18 -1.280 3.453 -1.545 145 2HB TRP 18 1HB TRP 18 0.075 4.595 -1.467 146 HD1 TRP 18 1HD TRP 18 -1.268 7.363 -0.639 147 HE1 TRP 18 1HE TRP 18 -2.466 7.671 1.555 148 HE3 TRP 18 3HE TRP 18 -2.266 2.455 0.350 149 HZ2 TRP 18 2HZ TRP 18 -3.740 6.010 3.476 150 HZ3 TRP 18 3HZ TRP 18 -3.520 1.862 2.402 151 HH2 TRP 18 2HH TRP 18 -4.256 3.638 3.957 152 H ALA 19 H ALA 19 -1.809 2.776 -3.588 153 HA ALA 19 HA ALA 19 0.546 2.137 -4.961 154 1HB ALA 19 1HB ALA 19 -2.256 0.967 -5.305 155 2HB ALA 19 3HB ALA 19 -0.747 0.203 -5.858 156 3HB ALA 19 2HB ALA 19 -1.037 0.444 -4.120 157 H LYS 20 H LYS 20 -2.582 3.079 -6.317 158 HA LYS 20 HA LYS 20 -1.955 3.077 -9.053 159 1HB LYS 20 2HB LYS 20 -4.235 3.280 -8.117 160 2HB LYS 20 1HB LYS 20 -3.859 4.893 -7.507 161 1HG LYS 20 2HG LYS 20 -3.709 4.243 -10.466 162 2HG LYS 20 1HG LYS 20 -5.240 4.669 -9.691 163 1HD LYS 20 2HD LYS 20 -4.270 6.852 -8.986 164 2HD LYS 20 1HD LYS 20 -2.753 6.445 -9.803 165 1HE LYS 20 2HE LYS 20 -5.455 6.730 -11.181 166 2HE LYS 20 1HE LYS 20 -4.158 7.945 -11.178 167 1HZ LYS 20 1HZ LYS 20 -3.946 5.186 -12.239 168 2HZ LYS 20 3HZ LYS 20 -4.112 6.599 -13.167 169 3HZ LYS 20 2HZ LYS 20 -2.713 6.352 -12.236 170 H LYS 21 H LYS 21 -1.852 5.782 -6.750 171 HA LYS 21 HA LYS 21 -0.344 7.482 -8.615 172 1HB LYS 21 2HB LYS 21 -1.264 8.015 -5.757 173 2HB LYS 21 1HB LYS 21 -0.600 9.206 -6.887 174 1HG LYS 21 2HG LYS 21 -2.512 8.810 -8.427 175 2HG LYS 21 1HG LYS 21 -3.194 7.653 -7.271 176 1HD LYS 21 2HD LYS 21 -3.384 9.469 -5.579 177 2HD LYS 21 1HD LYS 21 -2.748 10.625 -6.761 178 1HE LYS 21 2HE LYS 21 -5.342 9.030 -7.050 179 2HE LYS 21 1HE LYS 21 -5.221 10.751 -6.623 180 1HZ LYS 21 2HZ LYS 21 -4.145 11.157 -8.728 181 2HZ LYS 21 1HZ LYS 21 -4.257 9.514 -9.137 182 3HZ LYS 21 3HZ LYS 21 -5.668 10.444 -8.961 183 H CYS 22 H CYS 22 1.118 5.347 -8.221 184 HA CYS 22 HA CYS 22 3.589 6.327 -7.137 185 1HB CYS 22 2HB CYS 22 2.487 5.637 -5.018 186 2HB CYS 22 1HB CYS 22 2.219 4.017 -5.682 187 H SER 23 H SER 23 5.294 4.557 -7.236 188 HA SER 23 HA SER 23 4.808 2.598 -9.407 189 1HB SER 23 2HB SER 23 6.912 4.820 -9.485 190 2HB SER 23 1HB SER 23 6.761 3.506 -10.674 191 HG SER 23 HG SER 23 4.605 4.303 -11.099 192 H GLY 24 H GLY 24 7.040 1.608 -9.981 193 1HA GLY 24 2HA GLY 24 9.165 0.756 -9.207 194 2HA GLY 24 1HA GLY 24 8.606 0.945 -7.539 195 H ASP 25 H ASP 25 9.685 -1.298 -7.962 196 HA ASP 25 HA ASP 25 8.309 -3.452 -9.150 197 1HB ASP 25 2HB ASP 25 10.213 -3.427 -6.761 198 2HB ASP 25 1HB ASP 25 9.682 -4.892 -7.603 199 H ILE 26 H ILE 26 8.276 -2.284 -5.812 200 HA ILE 26 HA ILE 26 6.515 -4.224 -4.722 201 HB ILE 26 HB ILE 26 6.868 -1.345 -3.817 202 1HG1 ILE 26 2HG1 ILE 26 9.078 -2.358 -3.996 203 2HG1 ILE 26 1HG1 ILE 26 8.634 -2.108 -2.310 204 1HG2 ILE 26 1HG2 ILE 26 5.959 -3.835 -2.313 205 2HG2 ILE 26 3HG2 ILE 26 6.272 -2.256 -1.570 206 3HG2 ILE 26 2HG2 ILE 26 4.963 -2.429 -2.754 207 1HD1 ILE 26 1HD1 ILE 26 8.522 -4.774 -3.799 208 2HD1 ILE 26 3HD1 ILE 26 9.757 -4.285 -2.616 209 3HD1 ILE 26 2HD1 ILE 26 8.076 -4.527 -2.092 210 H ALA 27 H ALA 27 5.881 -0.941 -5.953 211 HA ALA 27 HA ALA 27 3.126 -0.761 -5.497 212 1HB ALA 27 2HB ALA 27 4.496 1.141 -6.271 213 2HB ALA 27 1HB ALA 27 4.726 0.351 -7.849 214 3HB ALA 27 3HB ALA 27 3.107 0.896 -7.353 215 H THR 28 H THR 28 4.816 -2.048 -8.321 216 HA THR 28 HA THR 28 2.602 -2.744 -9.935 217 HB THR 28 HB THR 28 5.369 -4.017 -9.734 218 HG1 THR 28 HG1 THR 28 5.793 -2.568 -11.480 219 1HG2 THR 28 1HG2 THR 28 3.368 -4.131 -12.038 220 2HG2 THR 28 3HG2 THR 28 5.036 -4.747 -12.073 221 3HG2 THR 28 2HG2 THR 28 3.834 -5.500 -11.002 222 H TYR 29 H TYR 29 4.430 -4.653 -7.577 223 HA TYR 29 HA TYR 29 3.139 -7.138 -7.889 224 1HB TYR 29 2HB TYR 29 5.258 -6.904 -6.721 225 2HB TYR 29 1HB TYR 29 4.519 -5.893 -5.479 226 HD1 TYR 29 1HD TYR 29 2.717 -6.941 -3.963 227 HD2 TYR 29 2HD TYR 29 5.330 -9.248 -6.473 228 HE1 TYR 29 1HE TYR 29 2.206 -8.959 -2.639 229 HE2 TYR 29 2HE TYR 29 4.808 -11.270 -5.150 230 HH TYR 29 HH TYR 29 2.488 -11.171 -2.436 231 H ILE 30 H ILE 30 2.538 -4.624 -5.465 232 HA ILE 30 HA ILE 30 0.347 -5.715 -4.117 233 HB ILE 30 HB ILE 30 1.087 -2.827 -4.712 234 1HG1 ILE 30 2HG1 ILE 30 1.532 -4.493 -2.214 235 2HG1 ILE 30 1HG1 ILE 30 2.755 -4.232 -3.454 236 1HG2 ILE 30 1HG2 ILE 30 -0.917 -3.847 -2.652 237 2HG2 ILE 30 3HG2 ILE 30 -0.334 -2.171 -2.783 238 3HG2 ILE 30 2HG2 ILE 30 -1.294 -2.878 -4.096 239 1HD1 ILE 30 2HD1 ILE 30 2.675 -1.784 -3.025 240 2HD1 ILE 30 1HD1 ILE 30 1.466 -2.051 -1.746 241 3HD1 ILE 30 3HD1 ILE 30 3.109 -2.701 -1.566 242 H LYS 31 H LYS 31 0.424 -3.713 -7.022 243 HA LYS 31 HA LYS 31 -2.310 -3.226 -7.424 244 1HB LYS 31 2HB LYS 31 -0.198 -2.391 -8.743 245 2HB LYS 31 1HB LYS 31 -0.381 -3.868 -9.693 246 1HG LYS 31 2HG LYS 31 -1.571 -2.411 -11.010 247 2HG LYS 31 1HG LYS 31 -2.878 -3.013 -9.986 248 1HD LYS 31 2HD LYS 31 -1.373 -0.384 -9.646 249 2HD LYS 31 1HD LYS 31 -3.021 -0.575 -10.253 250 1HE LYS 31 2HE LYS 31 -3.734 -1.429 -8.012 251 2HE LYS 31 1HE LYS 31 -2.075 -1.175 -7.411 252 1HZ LYS 31 1HZ LYS 31 -3.844 0.915 -8.535 253 2HZ LYS 31 3HZ LYS 31 -3.499 0.679 -6.889 254 3HZ LYS 31 2HZ LYS 31 -2.264 1.147 -7.954 255 H ARG 32 H ARG 32 -0.307 -5.940 -8.494 256 HA ARG 32 HA ARG 32 -2.315 -7.490 -9.770 257 1HB ARG 32 2HB ARG 32 0.133 -7.881 -10.025 258 2HB ARG 32 1HB ARG 32 0.209 -8.458 -8.352 259 1HG ARG 32 2HG ARG 32 -1.395 -10.288 -8.926 260 2HG ARG 32 1HG ARG 32 -1.384 -9.733 -10.611 261 1HD ARG 32 2HD ARG 32 1.034 -10.242 -10.778 262 2HD ARG 32 1HD ARG 32 1.046 -10.763 -9.073 263 HE ARG 32 HE ARG 32 -0.972 -12.178 -10.508 264 1HH1 ARG 32 2HH2 ARG 32 2.524 -11.961 -10.270 265 2HH1 ARG 32 1HH2 ARG 32 2.770 -13.623 -10.695 266 1HH2 ARG 32 2HH1 ARG 32 -0.629 -14.361 -11.017 267 2HH2 ARG 32 1HH1 ARG 32 0.983 -14.982 -11.119 268 H GLU 33 H GLU 33 -1.169 -7.452 -6.398 269 HA GLU 33 HA GLU 33 -2.370 -9.786 -5.446 270 1HB GLU 33 2HB GLU 33 -2.010 -7.183 -3.908 271 2HB GLU 33 1HB GLU 33 -2.306 -8.774 -3.209 272 1HG GLU 33 2HG GLU 33 0.190 -7.865 -4.685 273 2HG GLU 33 1HG GLU 33 0.044 -8.253 -2.973 274 H CYS 34 H CYS 34 -3.731 -6.500 -5.252 275 HA CYS 34 HA CYS 34 -6.298 -7.296 -4.299 276 1HB CYS 34 2HB CYS 34 -5.615 -5.004 -4.010 277 2HB CYS 34 1HB CYS 34 -5.361 -4.790 -5.752 278 H GLY 35 H GLY 35 -5.255 -6.303 -7.562 279 1HA GLY 35 2HA GLY 35 -7.796 -6.648 -8.807 280 2HA GLY 35 1HA GLY 35 -6.247 -6.472 -9.646 281 H LYS 36 H LYS 36 -4.874 -8.409 -9.737 282 HA LYS 36 HA LYS 36 -6.382 -10.792 -10.501 283 1HB LYS 36 2HB LYS 36 -4.281 -9.756 -11.670 284 2HB LYS 36 1HB LYS 36 -3.356 -10.574 -10.411 285 1HG LYS 36 2HG LYS 36 -5.255 -11.917 -12.386 286 2HG LYS 36 1HG LYS 36 -3.496 -11.888 -12.516 287 1HD LYS 36 2HD LYS 36 -5.025 -13.220 -10.238 288 2HD LYS 36 1HD LYS 36 -4.428 -14.054 -11.675 289 1HE LYS 36 2HE LYS 36 -2.128 -13.592 -11.106 290 2HE LYS 36 1HE LYS 36 -2.598 -12.539 -9.756 291 1HZ LYS 36 2HZ LYS 36 -3.652 -14.440 -8.713 292 2HZ LYS 36 1HZ LYS 36 -3.153 -15.439 -9.994 293 3HZ LYS 36 3HZ LYS 36 -1.997 -14.714 -8.981 294 H LEU 37 H LEU 37 -7.243 -11.120 -8.363 295 HA LEU 37 HA LEU 37 -5.545 -11.844 -6.156 296 1HB LEU 37 2HB LEU 37 -8.315 -11.269 -6.576 297 2HB LEU 37 1HB LEU 37 -8.245 -12.883 -5.865 298 HG LEU 37 HG LEU 37 -6.997 -10.350 -4.753 299 1HD1 LEU 37 1HD1 LEU 37 -9.352 -11.978 -3.745 300 2HD1 LEU 37 3HD1 LEU 37 -8.598 -10.606 -2.895 301 3HD1 LEU 37 2HD1 LEU 37 -9.401 -10.351 -4.462 302 1HD2 LEU 37 2HD2 LEU 37 -6.909 -13.170 -3.607 303 2HD2 LEU 37 1HD2 LEU 37 -5.531 -12.221 -4.195 304 3HD2 LEU 37 3HD2 LEU 37 -6.405 -11.698 -2.748 305 1H TRP 1 2H TRP 1 -4.717 1.294 11.067 306 2H TRP 1 1H TRP 1 -5.048 0.460 9.626 307 3H TRP 1 3H TRP 1 -4.772 2.136 9.593 308 HA TRP 1 HA TRP 1 -6.727 2.508 10.913 309 1HB TRP 1 2HB TRP 1 -8.366 1.993 9.115 310 2HB TRP 1 1HB TRP 1 -6.880 2.742 8.518 311 HD1 TRP 1 1HD TRP 1 -8.683 -0.790 8.553 312 HE1 TRP 1 1HE TRP 1 -7.763 -2.205 6.683 313 HE3 TRP 1 3HE TRP 1 -4.919 2.320 7.050 314 HZ2 TRP 1 2HZ TRP 1 -5.705 -1.993 4.739 315 HZ3 TRP 1 3HZ TRP 1 -3.494 1.659 5.139 316 HH2 TRP 1 2HH TRP 1 -3.894 -0.490 3.981 317 H SER 2 H SER 2 -6.507 -0.878 9.888 318 HA SER 2 HA SER 2 -8.582 -1.786 11.731 319 1HB SER 2 2HB SER 2 -8.195 -2.794 9.474 320 2HB SER 2 1HB SER 2 -6.582 -3.310 9.993 321 HG SER 2 HG SER 2 -9.062 -4.134 11.160 322 H THR 3 H THR 3 -7.939 -3.827 13.063 323 HA THR 3 HA THR 3 -5.605 -3.287 14.762 324 HB THR 3 HB THR 3 -7.702 -5.501 14.849 325 HG1 THR 3 HG1 THR 3 -8.456 -4.215 16.633 326 1HG2 THR 3 1HG2 THR 3 -5.608 -4.736 16.939 327 2HG2 THR 3 3HG2 THR 3 -6.906 -5.934 17.155 328 3HG2 THR 3 2HG2 THR 3 -5.609 -6.231 15.974 329 H ILE 4 H ILE 4 -6.820 -6.196 13.125 330 HA ILE 4 HA ILE 4 -4.199 -7.448 13.086 331 HB ILE 4 HB ILE 4 -6.855 -8.311 11.896 332 1HG1 ILE 4 2HG1 ILE 4 -7.080 -8.110 14.289 333 2HG1 ILE 4 1HG1 ILE 4 -7.060 -9.816 13.835 334 1HG2 ILE 4 1HG2 ILE 4 -4.328 -9.948 12.320 335 2HG2 ILE 4 3HG2 ILE 4 -5.908 -10.601 11.833 336 3HG2 ILE 4 2HG2 ILE 4 -5.041 -9.480 10.761 337 1HD1 ILE 4 2HD1 ILE 4 -4.683 -9.987 14.558 338 2HD1 ILE 4 1HD1 ILE 4 -4.706 -8.269 15.022 339 3HD1 ILE 4 3HD1 ILE 4 -5.734 -9.435 15.881 340 H VAL 5 H VAL 5 -6.526 -6.465 10.591 341 HA VAL 5 HA VAL 5 -5.028 -7.128 8.310 342 HB VAL 5 HB VAL 5 -7.014 -4.845 8.610 343 1HG1 VAL 5 1HG1 VAL 5 -6.157 -6.349 6.115 344 2HG1 VAL 5 3HG1 VAL 5 -7.469 -5.153 6.203 345 3HG1 VAL 5 2HG1 VAL 5 -5.793 -4.653 6.507 346 1HG2 VAL 5 2HG2 VAL 5 -7.546 -7.757 7.910 347 2HG2 VAL 5 1HG2 VAL 5 -8.030 -6.922 9.405 348 3HG2 VAL 5 3HG2 VAL 5 -8.743 -6.441 7.850 349 H LYS 6 H LYS 6 -5.025 -4.204 10.243 350 HA LYS 6 HA LYS 6 -3.501 -2.464 8.625 351 1HB LYS 6 2HB LYS 6 -4.861 -1.930 10.646 352 2HB LYS 6 1HB LYS 6 -3.616 -2.652 11.665 353 1HG LYS 6 2HG LYS 6 -3.198 -0.251 9.837 354 2HG LYS 6 1HG LYS 6 -3.611 -0.137 11.551 355 1HD LYS 6 2HD LYS 6 -1.026 -1.236 10.368 356 2HD LYS 6 1HD LYS 6 -1.267 0.275 11.245 357 1HE LYS 6 2HE LYS 6 -1.824 -0.958 13.310 358 2HE LYS 6 1HE LYS 6 -1.587 -2.502 12.460 359 1HZ LYS 6 2HZ LYS 6 0.677 -1.843 11.993 360 2HZ LYS 6 1HZ LYS 6 0.447 -0.380 12.823 361 3HZ LYS 6 3HZ LYS 6 0.379 -1.854 13.665 362 H LEU 7 H LEU 7 -2.473 -4.620 11.271 363 HA LEU 7 HA LEU 7 0.315 -4.244 11.140 364 1HB LEU 7 2HB LEU 7 -1.318 -6.711 11.885 365 2HB LEU 7 1HB LEU 7 0.422 -6.569 12.146 366 HG LEU 7 HG LEU 7 -1.600 -4.624 13.312 367 1HD1 LEU 7 2HD1 LEU 7 -2.053 -6.871 14.222 368 2HD1 LEU 7 1HD1 LEU 7 -0.335 -7.062 14.642 369 3HD1 LEU 7 3HD1 LEU 7 -1.323 -5.833 15.467 370 1HD2 LEU 7 1HD2 LEU 7 0.704 -3.735 13.146 371 2HD2 LEU 7 3HD2 LEU 7 0.256 -4.009 14.842 372 3HD2 LEU 7 2HD2 LEU 7 1.322 -5.158 14.006 373 H THR 8 H THR 8 -1.766 -6.473 9.360 374 HA THR 8 HA THR 8 0.253 -7.990 8.054 375 HB THR 8 HB THR 8 -2.610 -7.408 7.169 376 HG1 THR 8 HG1 THR 8 -2.422 -8.323 9.283 377 1HG2 THR 8 1HG2 THR 8 -0.764 -9.729 6.454 378 2HG2 THR 8 3HG2 THR 8 -2.477 -9.590 6.003 379 3HG2 THR 8 2HG2 THR 8 -1.292 -8.437 5.349 380 H ILE 9 H ILE 9 -1.511 -5.084 7.088 381 HA ILE 9 HA ILE 9 -0.365 -5.033 4.416 382 HB ILE 9 HB ILE 9 -2.716 -4.382 4.913 383 1HG1 ILE 9 2HG1 ILE 9 -2.806 -2.355 3.489 384 2HG1 ILE 9 1HG1 ILE 9 -1.054 -2.191 3.639 385 1HG2 ILE 9 2HG2 ILE 9 -2.416 -3.199 7.024 386 2HG2 ILE 9 1HG2 ILE 9 -1.499 -1.912 6.212 387 3HG2 ILE 9 3HG2 ILE 9 -3.221 -2.154 5.844 388 1HD1 ILE 9 2HD1 ILE 9 -0.756 -4.388 2.492 389 2HD1 ILE 9 1HD1 ILE 9 -2.522 -4.543 2.355 390 3HD1 ILE 9 3HD1 ILE 9 -1.670 -3.243 1.489 391 H CYS 10 H CYS 10 0.458 -3.695 7.473 392 HA CYS 10 HA CYS 10 1.729 -1.309 7.055 393 1HB CYS 10 2HB CYS 10 2.223 -3.628 8.867 394 2HB CYS 10 1HB CYS 10 3.544 -2.476 8.714 395 HA PRO 11 HA PRO 11 5.971 -3.264 5.769 396 1HB PRO 11 2HB PRO 11 5.977 -5.864 4.834 397 2HB PRO 11 1HB PRO 11 6.228 -5.437 6.556 398 1HG PRO 11 1HG PRO 11 3.637 -6.248 5.164 399 2HG PRO 11 2HG PRO 11 4.355 -6.911 6.671 400 1HD PRO 11 1HD PRO 11 2.440 -5.038 6.833 401 2HD PRO 11 2HD PRO 11 3.871 -4.927 7.911 402 H THR 12 H THR 12 3.181 -4.557 4.041 403 HA THR 12 HA THR 12 4.157 -4.670 1.411 404 HB THR 12 HB THR 12 1.343 -4.044 2.421 405 HG1 THR 12 HG1 THR 12 1.109 -6.335 2.191 406 1HG2 THR 12 1HG2 THR 12 2.201 -5.187 -0.269 407 2HG2 THR 12 3HG2 THR 12 0.526 -5.028 0.311 408 3HG2 THR 12 2HG2 THR 12 1.500 -3.573 0.006 409 H LEU 13 H LEU 13 2.141 -2.106 2.829 410 HA LEU 13 HA LEU 13 2.413 -0.288 0.651 411 1HB LEU 13 2HB LEU 13 1.561 0.215 3.531 412 2HB LEU 13 1HB LEU 13 1.406 1.371 2.195 413 HG LEU 13 HG LEU 13 0.069 -1.347 2.265 414 1HD1 LEU 13 1HD1 LEU 13 -1.086 1.424 2.823 415 2HD1 LEU 13 3HD1 LEU 13 -2.034 -0.077 2.693 416 3HD1 LEU 13 2HD1 LEU 13 -0.859 0.120 4.010 417 1HD2 LEU 13 2HD2 LEU 13 -0.296 0.995 0.350 418 2HD2 LEU 13 1HD2 LEU 13 0.471 -0.568 -0.030 419 3HD2 LEU 13 3HD2 LEU 13 -1.260 -0.498 0.355 420 H LYS 14 H LYS 14 4.210 -0.624 3.667 421 HA LYS 14 HA LYS 14 5.648 1.803 3.625 422 1HB LYS 14 2HB LYS 14 6.164 -0.931 4.784 423 2HB LYS 14 1HB LYS 14 7.469 0.247 4.815 424 1HG LYS 14 2HG LYS 14 4.696 0.604 6.029 425 2HG LYS 14 1HG LYS 14 6.180 0.249 6.918 426 1HD LYS 14 2HD LYS 14 5.480 2.820 5.436 427 2HD LYS 14 1HD LYS 14 5.622 2.589 7.177 428 1HE LYS 14 2HE LYS 14 7.626 3.714 6.557 429 2HE LYS 14 1HE LYS 14 8.108 2.018 6.760 430 1HZ LYS 14 1HZ LYS 14 7.448 3.346 4.194 431 2HZ LYS 14 3HZ LYS 14 9.008 2.977 4.755 432 3HZ LYS 14 2HZ LYS 14 7.923 1.728 4.379 433 H SER 15 H SER 15 6.586 -1.346 2.297 434 HA SER 15 HA SER 15 9.039 -0.604 1.123 435 1HB SER 15 2HB SER 15 7.022 -2.730 0.263 436 2HB SER 15 1HB SER 15 8.697 -2.615 -0.332 437 HG SER 15 HG SER 15 7.922 -2.920 2.402 438 H MET 16 H MET 16 5.756 -0.538 -0.168 439 HA MET 16 HA MET 16 6.298 0.348 -2.805 440 1HB MET 16 2HB MET 16 4.118 -0.561 -1.916 441 2HB MET 16 1HB MET 16 3.863 0.974 -1.080 442 1HG MET 16 2HG MET 16 3.867 2.170 -3.249 443 2HG MET 16 1HG MET 16 4.144 0.638 -4.092 444 1HE MET 16 1HE MET 16 1.627 2.888 -2.098 445 2HE MET 16 3HE MET 16 0.254 1.791 -1.823 446 3HE MET 16 2HE MET 16 1.794 1.512 -0.980 447 H ALA 17 H ALA 17 5.756 2.080 0.192 448 HA ALA 17 HA ALA 17 5.323 4.701 -0.717 449 1HB ALA 17 2HB ALA 17 4.831 3.989 1.580 450 2HB ALA 17 1HB ALA 17 6.566 3.766 1.905 451 3HB ALA 17 3HB ALA 17 5.924 5.389 1.584 452 H LYS 18 H LYS 18 8.288 2.919 -0.306 453 HA LYS 18 HA LYS 18 10.234 4.910 -0.193 454 1HB LYS 18 2HB LYS 18 10.324 2.297 -1.761 455 2HB LYS 18 1HB LYS 18 11.732 3.295 -1.359 456 1HG LYS 18 2HG LYS 18 11.184 2.976 1.087 457 2HG LYS 18 1HG LYS 18 9.904 1.848 0.610 458 1HD LYS 18 2HD LYS 18 12.875 1.513 0.004 459 2HD LYS 18 1HD LYS 18 11.992 0.684 1.293 460 1HE LYS 18 2HE LYS 18 10.611 -0.502 -0.363 461 2HE LYS 18 1HE LYS 18 11.408 0.374 -1.692 462 1HZ LYS 18 1HZ LYS 18 12.724 -1.428 0.257 463 2HZ LYS 18 3HZ LYS 18 12.357 -1.800 -1.360 464 3HZ LYS 18 2HZ LYS 18 13.496 -0.592 -1.005 465 H LYS 19 H LYS 19 9.049 3.352 -3.201 466 HA LYS 19 HA LYS 19 9.901 5.737 -4.741 467 1HB LYS 19 2HB LYS 19 10.590 3.424 -5.459 468 2HB LYS 19 1HB LYS 19 8.891 3.080 -5.810 469 1HG LYS 19 2HG LYS 19 8.834 4.856 -7.509 470 2HG LYS 19 1HG LYS 19 10.468 5.368 -7.077 471 1HD LYS 19 2HD LYS 19 9.705 2.680 -8.292 472 2HD LYS 19 1HD LYS 19 10.375 4.048 -9.185 473 1HE LYS 19 2HE LYS 19 11.803 2.505 -6.961 474 2HE LYS 19 1HE LYS 19 12.116 2.358 -8.703 475 1HZ LYS 19 1HZ LYS 19 12.413 4.829 -7.097 476 2HZ LYS 19 3HZ LYS 19 13.681 3.835 -7.637 477 3HZ LYS 19 2HZ LYS 19 12.723 4.676 -8.760 478 H CYS 20 H CYS 20 7.739 6.063 -3.007 479 HA CYS 20 HA CYS 20 5.609 6.772 -4.978 480 1HB CYS 20 2HB CYS 20 5.399 6.619 -1.940 481 2HB CYS 20 1HB CYS 20 4.107 7.103 -3.043 482 H GLU 21 H GLU 21 4.422 8.815 -4.112 483 HA GLU 21 HA GLU 21 6.168 11.045 -4.440 484 1HB GLU 21 2HB GLU 21 3.318 10.934 -3.352 485 2HB GLU 21 1HB GLU 21 4.141 12.390 -3.919 486 1HG GLU 21 2HG GLU 21 4.259 11.503 -6.202 487 2HG GLU 21 1HG GLU 21 3.557 9.959 -5.678 488 H GLY 22 H GLY 22 6.167 12.915 -2.928 489 1HA GLY 22 2HA GLY 22 7.312 12.333 -0.398 490 2HA GLY 22 1HA GLY 22 6.734 13.927 -0.917 491 H SER 23 H SER 23 4.168 13.730 -1.238 492 HA SER 23 HA SER 23 2.981 13.737 1.328 493 1HB SER 23 2HB SER 23 2.132 15.043 -0.611 494 2HB SER 23 1HB SER 23 1.628 13.529 -1.403 495 HG SER 23 HG SER 23 0.685 14.484 1.122 496 H ILE 24 H ILE 24 2.539 11.443 -1.359 497 HA ILE 24 HA ILE 24 0.735 9.680 -0.181 498 HB ILE 24 HB ILE 24 2.924 9.162 -2.213 499 1HG1 ILE 24 2HG1 ILE 24 1.306 10.806 -2.981 500 2HG1 ILE 24 1HG1 ILE 24 1.154 9.301 -3.896 501 1HG2 ILE 24 1HG2 ILE 24 0.617 7.313 -1.519 502 2HG2 ILE 24 3HG2 ILE 24 1.692 7.137 -2.924 503 3HG2 ILE 24 2HG2 ILE 24 2.350 6.998 -1.280 504 1HD1 ILE 24 2HD1 ILE 24 -0.848 8.683 -2.558 505 2HD1 ILE 24 1HD1 ILE 24 -0.692 10.195 -1.632 506 3HD1 ILE 24 3HD1 ILE 24 -1.061 10.250 -3.369 507 H ALA 25 H ALA 25 4.273 9.449 -0.168 508 HA ALA 25 HA ALA 25 4.596 7.044 1.228 509 1HB ALA 25 1HB ALA 25 6.353 9.536 1.306 510 2HB ALA 25 3HB ALA 25 6.849 7.911 1.833 511 3HB ALA 25 2HB ALA 25 6.459 8.209 0.126 512 H THR 26 H THR 26 4.361 10.340 2.523 513 HA THR 26 HA THR 26 4.744 9.731 5.265 514 HB THR 26 HB THR 26 3.164 12.032 4.038 515 HG1 THR 26 HG1 THR 26 5.925 11.784 4.730 516 1HG2 THR 26 1HG2 THR 26 4.538 11.814 6.759 517 2HG2 THR 26 3HG2 THR 26 3.754 13.268 6.101 518 3HG2 THR 26 2HG2 THR 26 2.779 11.832 6.490 519 H MET 27 H MET 27 1.768 10.090 3.367 520 HA MET 27 HA MET 27 -0.117 9.759 5.453 521 1HB MET 27 2HB MET 27 -0.368 9.063 2.501 522 2HB MET 27 1HB MET 27 -1.715 9.151 3.641 523 1HG MET 27 2HG MET 27 0.063 11.462 2.761 524 2HG MET 27 1HG MET 27 -1.614 11.183 2.293 525 1HE MET 27 1HE MET 27 0.733 13.064 4.563 526 2HE MET 27 3HE MET 27 -0.058 13.135 6.155 527 3HE MET 27 2HE MET 27 0.669 11.616 5.594 528 H ILE 28 H ILE 28 1.207 7.372 3.194 529 HA ILE 28 HA ILE 28 -0.054 5.041 4.039 530 HB ILE 28 HB ILE 28 2.768 5.555 3.045 531 1HG1 ILE 28 2HG1 ILE 28 0.435 4.300 1.571 532 2HG1 ILE 28 1HG1 ILE 28 0.795 6.027 1.515 533 1HG2 ILE 28 1HG2 ILE 28 1.444 2.855 3.461 534 2HG2 ILE 28 3HG2 ILE 28 2.954 3.120 2.549 535 3HG2 ILE 28 2HG2 ILE 28 2.895 3.465 4.286 536 1HD1 ILE 28 2HD1 ILE 28 3.056 5.503 0.569 537 2HD1 ILE 28 1HD1 ILE 28 2.651 3.771 0.595 538 3HD1 ILE 28 3HD1 ILE 28 1.748 4.881 -0.455 539 H LYS 29 H LYS 29 2.973 6.433 5.251 540 HA LYS 29 HA LYS 29 3.589 4.540 7.231 541 1HB LYS 29 2HB LYS 29 5.142 6.304 6.426 542 2HB LYS 29 1HB LYS 29 4.169 7.534 7.238 543 1HG LYS 29 2HG LYS 29 6.163 6.989 8.559 544 2HG LYS 29 1HG LYS 29 4.691 6.535 9.434 545 1HD LYS 29 2HD LYS 29 5.013 4.179 8.849 546 2HD LYS 29 1HD LYS 29 6.411 4.593 7.843 547 1HE LYS 29 2HE LYS 29 6.254 4.993 10.871 548 2HE LYS 29 1HE LYS 29 7.075 3.645 10.052 549 1HZ LYS 29 1HZ LYS 29 7.703 6.520 9.724 550 2HZ LYS 29 3HZ LYS 29 8.600 5.401 10.634 551 3HZ LYS 29 2HZ LYS 29 8.493 5.233 8.948 552 H LYS 30 H LYS 30 1.643 7.499 7.445 553 HA LYS 30 HA LYS 30 1.169 7.600 10.202 554 1HB LYS 30 2HB LYS 30 0.561 9.385 8.557 555 2HB LYS 30 1HB LYS 30 -0.757 8.368 7.968 556 1HG LYS 30 2HG LYS 30 -1.669 10.021 9.485 557 2HG LYS 30 1HG LYS 30 -1.816 8.421 10.219 558 1HD LYS 30 2HD LYS 30 -1.125 9.989 11.926 559 2HD LYS 30 1HD LYS 30 0.232 8.904 11.595 560 1HE LYS 30 2HE LYS 30 1.253 10.677 10.131 561 2HE LYS 30 1HE LYS 30 -0.095 11.757 10.546 562 1HZ LYS 30 2HZ LYS 30 0.515 11.575 12.856 563 2HZ LYS 30 1HZ LYS 30 1.804 10.540 12.466 564 3HZ LYS 30 3HZ LYS 30 1.819 12.152 11.934 565 H LYS 31 H LYS 31 -0.669 5.924 7.682 566 HA LYS 31 HA LYS 31 -2.772 4.893 9.261 567 1HB LYS 31 2HB LYS 31 -1.507 3.633 6.791 568 2HB LYS 31 1HB LYS 31 -3.099 3.253 7.452 569 1HG LYS 31 2HG LYS 31 -2.221 5.905 6.240 570 2HG LYS 31 1HG LYS 31 -3.299 4.722 5.506 571 1HD LYS 31 2HD LYS 31 -3.893 6.318 8.034 572 2HD LYS 31 1HD LYS 31 -4.510 6.684 6.420 573 1HE LYS 31 2HE LYS 31 -5.119 4.143 8.001 574 2HE LYS 31 1HE LYS 31 -6.210 5.529 7.804 575 1HZ LYS 31 1HZ LYS 31 -5.127 3.858 5.612 576 2HZ LYS 31 3HZ LYS 31 -6.704 3.777 6.238 577 3HZ LYS 31 2HZ LYS 31 -6.179 5.179 5.432 578 H CYS 32 H CYS 32 0.332 3.406 8.354 579 HA CYS 32 HA CYS 32 -0.082 0.957 9.772 580 1HB CYS 32 2HB CYS 32 1.508 1.014 7.963 581 2HB CYS 32 1HB CYS 32 2.454 2.290 8.756 582 H ASP 33 H ASP 33 2.405 3.399 10.511 583 HA ASP 33 HA ASP 33 1.656 3.703 13.292 584 1HB ASP 33 2HB ASP 33 2.676 1.413 13.317 585 2HB ASP 33 1HB ASP 33 4.151 2.070 12.586 586 H LYS 34 H LYS 34 3.161 4.990 14.488 587 HA LYS 34 HA LYS 34 5.242 6.486 13.016 588 1HB LYS 34 2HB LYS 34 2.832 7.691 14.439 589 2HB LYS 34 1HB LYS 34 4.296 8.622 14.120 590 1HG LYS 34 2HG LYS 34 2.621 7.288 11.954 591 2HG LYS 34 1HG LYS 34 2.459 8.977 12.449 592 1HD LYS 34 2HD LYS 34 4.862 9.358 11.824 593 2HD LYS 34 1HD LYS 34 4.946 7.690 11.236 594 1HE LYS 34 2HE LYS 34 3.190 8.183 9.557 595 2HE LYS 34 1HE LYS 34 3.084 9.856 10.154 596 1HZ LYS 34 1HZ LYS 34 5.491 8.570 9.007 597 2HZ LYS 34 3HZ LYS 34 4.483 9.682 8.215 598 3HZ LYS 34 2HZ LYS 34 5.384 10.167 9.570 No H/Q in entry = 598 Start of MODEL 19 Raw file had 604 H/Q atoms Start of MODEL 19 1 1H GLY 1 1H GLY 1 4.528 -11.784 5.873 2 2H GLY 1 3H GLY 1 5.966 -12.602 6.265 3 3H GLY 1 2H GLY 1 5.784 -11.886 4.735 4 1HA GLY 1 2HA GLY 1 5.525 -14.266 4.607 5 2HA GLY 1 1HA GLY 1 4.214 -14.159 5.796 6 H VAL 2 H VAL 2 3.422 -15.366 3.739 7 HA VAL 2 HA VAL 2 2.552 -13.883 1.454 8 HB VAL 2 HB VAL 2 2.878 -16.346 1.595 9 1HG1 VAL 2 2HG1 VAL 2 1.910 -16.845 3.765 10 2HG1 VAL 2 1HG1 VAL 2 0.290 -16.384 3.187 11 3HG1 VAL 2 3HG1 VAL 2 1.106 -17.809 2.506 12 1HG2 VAL 2 1HG2 VAL 2 1.640 -15.452 -0.299 13 2HG2 VAL 2 3HG2 VAL 2 0.988 -17.032 0.185 14 3HG2 VAL 2 2HG2 VAL 2 0.113 -15.549 0.611 15 H ILE 3 H ILE 3 0.281 -13.619 0.845 16 HA ILE 3 HA ILE 3 -1.541 -12.914 3.084 17 HB ILE 3 HB ILE 3 -0.816 -11.213 0.678 18 1HG1 ILE 3 2HG1 ILE 3 -0.475 -10.691 3.655 19 2HG1 ILE 3 1HG1 ILE 3 0.814 -11.114 2.522 20 1HG2 ILE 3 2HG2 ILE 3 -3.240 -11.047 1.058 21 2HG2 ILE 3 1HG2 ILE 3 -2.954 -10.694 2.778 22 3HG2 ILE 3 3HG2 ILE 3 -2.445 -9.534 1.527 23 1HD1 ILE 3 2HD1 ILE 3 0.447 -9.003 1.282 24 2HD1 ILE 3 1HD1 ILE 3 -0.849 -8.556 2.421 25 3HD1 ILE 3 3HD1 ILE 3 0.827 -8.701 2.992 26 HA PRO 4 HA PRO 4 -4.214 -15.306 0.383 27 1HB PRO 4 2HB PRO 4 -6.422 -15.379 1.940 28 2HB PRO 4 1HB PRO 4 -4.897 -16.134 2.508 29 1HG PRO 4 1HG PRO 4 -5.970 -13.343 3.125 30 2HG PRO 4 2HG PRO 4 -5.454 -14.613 4.286 31 1HD PRO 4 1HD PRO 4 -3.743 -12.632 3.472 32 2HD PRO 4 2HD PRO 4 -3.163 -14.300 3.800 33 H LYS 5 H LYS 5 -6.463 -15.183 -0.473 34 HA LYS 5 HA LYS 5 -6.980 -12.936 -2.040 35 1HB LYS 5 2HB LYS 5 -7.913 -15.139 -2.532 36 2HB LYS 5 1HB LYS 5 -8.876 -15.111 -1.047 37 1HG LYS 5 2HG LYS 5 -10.185 -13.187 -1.942 38 2HG LYS 5 1HG LYS 5 -9.224 -13.233 -3.429 39 1HD LYS 5 2HD LYS 5 -10.067 -15.490 -3.934 40 2HD LYS 5 1HD LYS 5 -10.948 -15.531 -2.396 41 1HE LYS 5 2HE LYS 5 -12.372 -13.633 -3.165 42 2HE LYS 5 1HE LYS 5 -11.496 -13.614 -4.714 43 1HZ LYS 5 2HZ LYS 5 -12.186 -15.877 -5.093 44 2HZ LYS 5 1HZ LYS 5 -13.026 -15.899 -3.617 45 3HZ LYS 5 3HZ LYS 5 -13.532 -14.865 -4.866 46 H LYS 6 H LYS 6 -8.597 -13.921 0.960 47 HA LYS 6 HA LYS 6 -10.553 -11.996 1.247 48 1HB LYS 6 2HB LYS 6 -10.268 -13.945 2.721 49 2HB LYS 6 1HB LYS 6 -8.796 -13.254 3.400 50 1HG LYS 6 2HG LYS 6 -11.519 -11.919 3.660 51 2HG LYS 6 1HG LYS 6 -10.912 -13.102 4.824 52 1HD LYS 6 2HD LYS 6 -8.941 -11.595 5.257 53 2HD LYS 6 1HD LYS 6 -9.672 -10.382 4.196 54 1HE LYS 6 2HE LYS 6 -11.659 -10.261 5.668 55 2HE LYS 6 1HE LYS 6 -10.886 -11.416 6.778 56 1HZ LYS 6 2HZ LYS 6 -9.047 -9.890 7.016 57 2HZ LYS 6 1HZ LYS 6 -9.789 -8.788 5.958 58 3HZ LYS 6 3HZ LYS 6 -10.509 -9.144 7.455 59 H ILE 7 H ILE 7 -7.269 -11.791 2.612 60 HA ILE 7 HA ILE 7 -7.495 -9.188 3.679 61 HB ILE 7 HB ILE 7 -5.065 -10.744 2.766 62 1HG1 ILE 7 2HG1 ILE 7 -6.298 -11.855 4.551 63 2HG1 ILE 7 1HG1 ILE 7 -4.731 -11.276 5.129 64 1HG2 ILE 7 1HG2 ILE 7 -5.127 -8.202 4.445 65 2HG2 ILE 7 3HG2 ILE 7 -3.698 -9.233 4.198 66 3HG2 ILE 7 2HG2 ILE 7 -4.429 -8.384 2.819 67 1HD1 ILE 7 1HD1 ILE 7 -7.426 -9.922 5.639 68 2HD1 ILE 7 3HD1 ILE 7 -6.499 -10.886 6.809 69 3HD1 ILE 7 2HD1 ILE 7 -5.851 -9.339 6.224 70 H TRP 8 H TRP 8 -6.319 -10.242 0.495 71 HA TRP 8 HA TRP 8 -5.526 -7.736 -0.493 72 1HB TRP 8 2HB TRP 8 -6.624 -10.172 -1.951 73 2HB TRP 8 1HB TRP 8 -6.031 -8.726 -2.793 74 HD1 TRP 8 1HD TRP 8 -4.678 -11.995 -2.187 75 HE1 TRP 8 1HE TRP 8 -2.183 -12.058 -1.835 76 HE3 TRP 8 3HE TRP 8 -3.914 -7.014 -1.230 77 HZ2 TRP 8 2HZ TRP 8 -0.132 -10.215 -1.214 78 HZ3 TRP 8 3HZ TRP 8 -1.631 -6.225 -0.762 79 HH2 TRP 8 2HH TRP 8 0.261 -7.816 -0.764 80 H GLU 9 H GLU 9 -8.753 -9.182 -0.465 81 HA GLU 9 HA GLU 9 -10.079 -7.118 -1.925 82 1HB GLU 9 2HB GLU 9 -11.342 -8.782 0.287 83 2HB GLU 9 1HB GLU 9 -12.146 -8.003 -1.078 84 1HG GLU 9 2HG GLU 9 -10.464 -10.520 -1.060 85 2HG GLU 9 1HG GLU 9 -12.114 -10.288 -1.644 86 H THR 10 H THR 10 -9.487 -7.617 1.516 87 HA THR 10 HA THR 10 -11.017 -5.492 2.578 88 HB THR 10 HB THR 10 -8.468 -6.768 3.677 89 HG1 THR 10 HG1 THR 10 -10.193 -8.247 3.220 90 1HG2 THR 10 1HG2 THR 10 -10.707 -5.294 5.140 91 2HG2 THR 10 3HG2 THR 10 -9.332 -6.128 5.902 92 3HG2 THR 10 2HG2 THR 10 -9.053 -4.690 4.892 93 H VAL 11 H VAL 11 -7.604 -5.637 1.649 94 HA VAL 11 HA VAL 11 -6.975 -2.969 2.506 95 HB VAL 11 HB VAL 11 -4.814 -3.296 1.473 96 1HG1 VAL 11 1HG1 VAL 11 -5.735 -5.725 3.047 97 2HG1 VAL 11 3HG1 VAL 11 -4.043 -5.266 2.767 98 3HG1 VAL 11 2HG1 VAL 11 -5.110 -4.199 3.700 99 1HG2 VAL 11 2HG2 VAL 11 -5.880 -5.896 0.342 100 2HG2 VAL 11 1HG2 VAL 11 -5.382 -4.463 -0.585 101 3HG2 VAL 11 3HG2 VAL 11 -4.176 -5.389 0.334 102 H CYS 12 H CYS 12 -7.970 -4.344 -0.536 103 HA CYS 12 HA CYS 12 -7.192 -2.917 -2.585 104 1HB CYS 12 2HB CYS 12 -9.971 -3.745 -1.844 105 2HB CYS 12 1HB CYS 12 -9.771 -2.721 -3.259 106 HA PRO 13 HA PRO 13 -9.886 1.037 -2.267 107 1HB PRO 13 2HB PRO 13 -11.137 1.672 0.102 108 2HB PRO 13 1HB PRO 13 -11.890 0.636 -1.154 109 1HG PRO 13 1HG PRO 13 -10.342 -0.224 1.334 110 2HG PRO 13 2HG PRO 13 -11.955 -0.774 0.769 111 1HD PRO 13 1HD PRO 13 -9.757 -2.232 0.204 112 2HD PRO 13 2HD PRO 13 -11.035 -2.017 -1.036 113 H THR 14 H THR 14 -8.538 0.298 0.929 114 HA THR 14 HA THR 14 -7.609 2.882 1.621 115 HB THR 14 HB THR 14 -6.528 0.169 2.489 116 HG1 THR 14 HG1 THR 14 -8.077 0.423 4.187 117 1HG2 THR 14 1HG2 THR 14 -6.467 2.873 3.912 118 2HG2 THR 14 3HG2 THR 14 -5.927 1.328 4.605 119 3HG2 THR 14 2HG2 THR 14 -5.065 2.027 3.216 120 H VAL 15 H VAL 15 -5.953 0.144 0.120 121 HA VAL 15 HA VAL 15 -3.405 1.456 -0.132 122 HB VAL 15 HB VAL 15 -2.672 -0.491 -1.327 123 1HG1 VAL 15 2HG1 VAL 15 -2.778 -0.643 1.105 124 2HG1 VAL 15 1HG1 VAL 15 -4.450 -1.237 1.023 125 3HG1 VAL 15 3HG1 VAL 15 -3.122 -2.231 0.373 126 1HG2 VAL 15 1HG2 VAL 15 -4.575 -0.945 -2.797 127 2HG2 VAL 15 3HG2 VAL 15 -4.142 -2.398 -1.873 128 3HG2 VAL 15 2HG2 VAL 15 -5.559 -1.439 -1.404 129 H GLU 16 H GLU 16 -6.198 1.193 -2.142 130 HA GLU 16 HA GLU 16 -5.378 1.361 -4.732 131 1HB GLU 16 2HB GLU 16 -7.718 1.258 -4.087 132 2HB GLU 16 1HB GLU 16 -7.657 2.890 -3.421 133 1HG GLU 16 2HG GLU 16 -7.244 3.791 -5.711 134 2HG GLU 16 1HG GLU 16 -7.320 2.140 -6.360 135 HA PRO 17 HA PRO 17 -4.992 6.212 -4.735 136 1HB PRO 17 2HB PRO 17 -4.355 7.411 -2.320 137 2HB PRO 17 1HB PRO 17 -6.030 7.230 -2.933 138 1HG PRO 17 1HG PRO 17 -4.504 5.409 -1.017 139 2HG PRO 17 2HG PRO 17 -6.142 6.120 -0.824 140 1HD PRO 17 1HD PRO 17 -5.908 3.615 -1.723 141 2HD PRO 17 2HD PRO 17 -7.072 4.720 -2.527 142 H TRP 18 H TRP 18 -3.054 4.587 -2.227 143 HA TRP 18 HA TRP 18 -0.632 6.018 -2.731 144 1HB TRP 18 2HB TRP 18 -0.879 3.249 -1.488 145 2HB TRP 18 1HB TRP 18 0.475 4.383 -1.320 146 HD1 TRP 18 1HD TRP 18 -1.190 7.130 -0.606 147 HE1 TRP 18 1HE TRP 18 -2.349 7.361 1.611 148 HE3 TRP 18 3HE TRP 18 -1.544 2.168 0.562 149 HZ2 TRP 18 2HZ TRP 18 -3.261 5.635 3.663 150 HZ3 TRP 18 3HZ TRP 18 -2.584 1.510 2.704 151 HH2 TRP 18 2HH TRP 18 -3.425 3.231 4.257 152 H ALA 19 H ALA 19 -1.411 2.628 -3.445 153 HA ALA 19 HA ALA 19 0.794 1.939 -4.987 154 1HB ALA 19 2HB ALA 19 -0.860 0.308 -4.158 155 2HB ALA 19 1HB ALA 19 -2.084 0.955 -5.275 156 3HB ALA 19 3HB ALA 19 -0.640 0.131 -5.912 157 H LYS 20 H LYS 20 -2.281 3.284 -6.090 158 HA LYS 20 HA LYS 20 -1.892 3.454 -8.854 159 1HB LYS 20 2HB LYS 20 -4.015 4.019 -7.827 160 2HB LYS 20 1HB LYS 20 -3.285 5.329 -6.894 161 1HG LYS 20 2HG LYS 20 -2.822 6.549 -9.038 162 2HG LYS 20 1HG LYS 20 -3.656 5.257 -9.919 163 1HD LYS 20 2HD LYS 20 -5.752 5.753 -8.745 164 2HD LYS 20 1HD LYS 20 -4.938 6.956 -7.729 165 1HE LYS 20 2HE LYS 20 -5.259 7.151 -10.765 166 2HE LYS 20 1HE LYS 20 -6.248 8.015 -9.565 167 1HZ LYS 20 2HZ LYS 20 -4.253 9.069 -8.741 168 2HZ LYS 20 1HZ LYS 20 -3.311 8.243 -9.884 169 3HZ LYS 20 3HZ LYS 20 -4.461 9.384 -10.398 170 H LYS 21 H LYS 21 -1.217 5.964 -6.437 171 HA LYS 21 HA LYS 21 0.430 7.506 -8.314 172 1HB LYS 21 2HB LYS 21 -0.398 8.045 -5.430 173 2HB LYS 21 1HB LYS 21 0.467 9.183 -6.478 174 1HG LYS 21 2HG LYS 21 -1.444 9.232 -8.039 175 2HG LYS 21 1HG LYS 21 -2.314 8.052 -7.043 176 1HD LYS 21 2HD LYS 21 -2.328 9.670 -5.151 177 2HD LYS 21 1HD LYS 21 -1.491 10.857 -6.166 178 1HE LYS 21 2HE LYS 21 -4.254 9.684 -6.747 179 2HE LYS 21 1HE LYS 21 -3.943 11.286 -6.046 180 1HZ LYS 21 1HZ LYS 21 -3.012 10.343 -8.695 181 2HZ LYS 21 3HZ LYS 21 -4.309 11.404 -8.414 182 3HZ LYS 21 2HZ LYS 21 -2.723 11.877 -8.025 183 H CYS 22 H CYS 22 1.731 5.314 -8.144 184 HA CYS 22 HA CYS 22 4.211 5.897 -6.760 185 1HB CYS 22 2HB CYS 22 2.684 4.847 -4.987 186 2HB CYS 22 1HB CYS 22 2.719 3.356 -5.943 187 H SER 23 H SER 23 5.684 3.834 -6.987 188 HA SER 23 HA SER 23 5.227 2.304 -9.446 189 1HB SER 23 2HB SER 23 7.236 3.242 -10.577 190 2HB SER 23 1HB SER 23 6.012 4.496 -10.292 191 HG SER 23 HG SER 23 7.225 5.072 -8.374 192 H GLY 24 H GLY 24 7.423 1.246 -10.068 193 1HA GLY 24 2HA GLY 24 9.262 -0.088 -9.500 194 2HA GLY 24 1HA GLY 24 9.084 0.403 -7.812 195 H ASP 25 H ASP 25 9.608 -1.917 -7.660 196 HA ASP 25 HA ASP 25 8.092 -4.048 -8.648 197 1HB ASP 25 2HB ASP 25 9.704 -3.904 -6.054 198 2HB ASP 25 1HB ASP 25 9.206 -5.394 -6.880 199 H ILE 26 H ILE 26 7.916 -2.605 -5.397 200 HA ILE 26 HA ILE 26 5.873 -4.390 -4.472 201 HB ILE 26 HB ILE 26 6.699 -1.712 -3.310 202 1HG1 ILE 26 2HG1 ILE 26 8.678 -3.135 -3.558 203 2HG1 ILE 26 1HG1 ILE 26 8.236 -2.969 -1.858 204 1HG2 ILE 26 2HG2 ILE 26 4.587 -2.539 -2.365 205 2HG2 ILE 26 1HG2 ILE 26 5.336 -4.107 -2.007 206 3HG2 ILE 26 3HG2 ILE 26 5.899 -2.641 -1.170 207 1HD1 ILE 26 2HD1 ILE 26 7.202 -5.234 -1.901 208 2HD1 ILE 26 1HD1 ILE 26 7.644 -5.395 -3.618 209 3HD1 ILE 26 3HD1 ILE 26 8.913 -5.284 -2.379 210 H ALA 27 H ALA 27 5.773 -1.022 -5.610 211 HA ALA 27 HA ALA 27 3.058 -0.442 -5.202 212 1HB ALA 27 2HB ALA 27 4.701 1.235 -5.994 213 2HB ALA 27 1HB ALA 27 4.821 0.388 -7.553 214 3HB ALA 27 3HB ALA 27 3.295 1.168 -7.081 215 H THR 28 H THR 28 4.613 -1.886 -8.025 216 HA THR 28 HA THR 28 2.337 -2.420 -9.607 217 HB THR 28 HB THR 28 5.011 -3.878 -9.448 218 HG1 THR 28 HG1 THR 28 5.482 -2.478 -11.225 219 1HG2 THR 28 1HG2 THR 28 2.958 -3.893 -11.709 220 2HG2 THR 28 3HG2 THR 28 4.584 -4.612 -11.771 221 3HG2 THR 28 2HG2 THR 28 3.361 -5.277 -10.665 222 H TYR 29 H TYR 29 3.934 -4.358 -7.112 223 HA TYR 29 HA TYR 29 2.554 -6.799 -7.510 224 1HB TYR 29 2HB TYR 29 4.585 -6.697 -6.156 225 2HB TYR 29 1HB TYR 29 3.795 -5.645 -4.976 226 HD1 TYR 29 1HD TYR 29 3.225 -8.979 -6.640 227 HD2 TYR 29 2HD TYR 29 2.980 -6.653 -3.040 228 HE1 TYR 29 1HE TYR 29 2.361 -10.948 -5.425 229 HE2 TYR 29 2HE TYR 29 2.117 -8.625 -1.826 230 HH TYR 29 HH TYR 29 1.520 -10.782 -1.958 231 H ILE 30 H ILE 30 1.988 -4.341 -5.000 232 HA ILE 30 HA ILE 30 -0.327 -5.340 -3.826 233 HB ILE 30 HB ILE 30 0.548 -2.463 -4.302 234 1HG1 ILE 30 2HG1 ILE 30 0.857 -4.154 -1.794 235 2HG1 ILE 30 1HG1 ILE 30 2.116 -4.008 -3.024 236 1HG2 ILE 30 1HG2 ILE 30 -1.544 -3.487 -2.334 237 2HG2 ILE 30 3HG2 ILE 30 -0.905 -1.828 -2.389 238 3HG2 ILE 30 2HG2 ILE 30 -1.846 -2.459 -3.753 239 1HD1 ILE 30 1HD1 ILE 30 0.947 -1.690 -1.413 240 2HD1 ILE 30 3HD1 ILE 30 2.534 -2.445 -1.153 241 3HD1 ILE 30 2HD1 ILE 30 2.212 -1.565 -2.659 242 H LYS 31 H LYS 31 -0.049 -3.117 -6.560 243 HA LYS 31 HA LYS 31 -2.756 -2.636 -7.124 244 1HB LYS 31 2HB LYS 31 -0.720 -1.492 -8.128 245 2HB LYS 31 1HB LYS 31 -0.488 -2.913 -9.148 246 1HG LYS 31 2HG LYS 31 -1.621 -1.190 -10.429 247 2HG LYS 31 1HG LYS 31 -2.727 -2.544 -10.173 248 1HD LYS 31 2HD LYS 31 -3.907 -0.419 -9.882 249 2HD LYS 31 1HD LYS 31 -3.852 -1.294 -8.346 250 1HE LYS 31 2HE LYS 31 -1.945 0.158 -7.612 251 2HE LYS 31 1HE LYS 31 -2.052 1.048 -9.146 252 1HZ LYS 31 2HZ LYS 31 -4.312 1.641 -8.594 253 2HZ LYS 31 1HZ LYS 31 -4.206 0.791 -7.128 254 3HZ LYS 31 3HZ LYS 31 -3.240 2.164 -7.387 255 H ARG 32 H ARG 32 -0.621 -5.218 -8.245 256 HA ARG 32 HA ARG 32 -2.405 -6.514 -10.043 257 1HB ARG 32 2HB ARG 32 0.042 -6.868 -10.055 258 2HB ARG 32 1HB ARG 32 -0.051 -7.657 -8.473 259 1HG ARG 32 2HG ARG 32 -1.505 -9.427 -9.458 260 2HG ARG 32 1HG ARG 32 -1.332 -8.664 -11.049 261 1HD ARG 32 2HD ARG 32 1.132 -9.051 -10.946 262 2HD ARG 32 1HD ARG 32 0.930 -9.833 -9.358 263 HE ARG 32 HE ARG 32 -0.774 -11.047 -11.334 264 1HH1 ARG 32 2HH2 ARG 32 2.566 -10.867 -10.263 265 2HH1 ARG 32 1HH2 ARG 32 2.963 -12.447 -10.855 266 1HH2 ARG 32 2HH1 ARG 32 -0.243 -13.116 -12.086 267 2HH2 ARG 32 1HH1 ARG 32 1.369 -13.720 -11.887 268 H GLU 33 H GLU 33 -1.641 -7.163 -6.621 269 HA GLU 33 HA GLU 33 -3.066 -9.581 -6.347 270 1HB GLU 33 2HB GLU 33 -2.488 -7.474 -4.219 271 2HB GLU 33 1HB GLU 33 -2.981 -9.148 -3.923 272 1HG GLU 33 2HG GLU 33 -0.389 -8.281 -5.278 273 2HG GLU 33 1HG GLU 33 -0.540 -8.870 -3.623 274 H CYS 34 H CYS 34 -4.072 -6.290 -5.441 275 HA CYS 34 HA CYS 34 -6.753 -6.921 -4.730 276 1HB CYS 34 2HB CYS 34 -5.805 -4.821 -4.007 277 2HB CYS 34 1HB CYS 34 -5.463 -4.327 -5.679 278 H GLY 35 H GLY 35 -5.516 -5.368 -7.683 279 1HA GLY 35 2HA GLY 35 -8.018 -5.235 -9.036 280 2HA GLY 35 1HA GLY 35 -6.427 -5.009 -9.778 281 H LYS 36 H LYS 36 -5.177 -7.057 -10.119 282 HA LYS 36 HA LYS 36 -6.744 -9.021 -11.572 283 1HB LYS 36 2HB LYS 36 -4.387 -8.122 -12.143 284 2HB LYS 36 1HB LYS 36 -3.781 -9.208 -10.902 285 1HG LYS 36 2HG LYS 36 -5.438 -10.082 -13.306 286 2HG LYS 36 1HG LYS 36 -3.680 -10.071 -13.286 287 1HD LYS 36 2HD LYS 36 -5.304 -11.749 -11.334 288 2HD LYS 36 1HD LYS 36 -4.872 -12.311 -12.943 289 1HE LYS 36 2HE LYS 36 -3.280 -13.210 -11.349 290 2HE LYS 36 1HE LYS 36 -2.449 -12.039 -12.391 291 1HZ LYS 36 2HZ LYS 36 -2.687 -10.396 -10.657 292 2HZ LYS 36 1HZ LYS 36 -3.471 -11.527 -9.660 293 3HZ LYS 36 3HZ LYS 36 -1.848 -11.760 -10.098 294 H LEU 37 H LEU 37 -8.069 -9.737 -9.872 295 HA LEU 37 HA LEU 37 -7.024 -11.086 -7.536 296 1HB LEU 37 2HB LEU 37 -9.260 -9.846 -7.801 297 2HB LEU 37 1HB LEU 37 -9.852 -11.277 -8.640 298 HG LEU 37 HG LEU 37 -8.844 -11.120 -5.778 299 1HD1 LEU 37 2HD1 LEU 37 -11.043 -10.100 -6.083 300 2HD1 LEU 37 1HD1 LEU 37 -11.643 -11.568 -6.884 301 3HD1 LEU 37 3HD1 LEU 37 -11.194 -11.614 -5.163 302 1HD2 LEU 37 2HD2 LEU 37 -9.925 -13.569 -7.228 303 2HD2 LEU 37 1HD2 LEU 37 -8.258 -13.331 -6.647 304 3HD2 LEU 37 3HD2 LEU 37 -9.588 -13.460 -5.488 305 1H TRP 1 1H TRP 1 -7.251 -0.018 9.484 306 2H TRP 1 3H TRP 1 -7.887 -0.285 7.932 307 3H TRP 1 2H TRP 1 -8.933 -0.111 9.261 308 HA TRP 1 HA TRP 1 -8.760 -2.405 8.604 309 1HB TRP 1 2HB TRP 1 -5.799 -1.857 9.093 310 2HB TRP 1 1HB TRP 1 -6.470 -3.500 9.004 311 HD1 TRP 1 1HD TRP 1 -8.213 -3.714 6.524 312 HE1 TRP 1 1HE TRP 1 -7.459 -3.202 4.172 313 HE3 TRP 1 3HE TRP 1 -4.280 -0.657 7.670 314 HZ2 TRP 1 2HZ TRP 1 -5.403 -1.663 2.946 315 HZ3 TRP 1 3HZ TRP 1 -2.938 0.320 5.834 316 HH2 TRP 1 2HH TRP 1 -3.505 -0.188 3.477 317 H SER 2 H SER 2 -8.384 -4.204 10.084 318 HA SER 2 HA SER 2 -9.109 -3.638 12.807 319 1HB SER 2 2HB SER 2 -9.756 -5.698 11.479 320 2HB SER 2 1HB SER 2 -8.063 -6.232 11.570 321 HG SER 2 HG SER 2 -9.369 -7.150 13.249 322 H THR 3 H THR 3 -7.812 -4.844 14.593 323 HA THR 3 HA THR 3 -5.305 -3.640 15.029 324 HB THR 3 HB THR 3 -6.425 -6.215 16.228 325 HG1 THR 3 HG1 THR 3 -6.593 -3.489 17.066 326 1HG2 THR 3 1HG2 THR 3 -4.286 -4.332 17.329 327 2HG2 THR 3 3HG2 THR 3 -4.989 -5.726 18.183 328 3HG2 THR 3 2HG2 THR 3 -4.003 -5.981 16.726 329 H ILE 4 H ILE 4 -6.033 -7.001 14.142 330 HA ILE 4 HA ILE 4 -3.309 -7.784 13.693 331 HB ILE 4 HB ILE 4 -5.924 -9.059 12.806 332 1HG1 ILE 4 2HG1 ILE 4 -4.174 -9.644 15.226 333 2HG1 ILE 4 1HG1 ILE 4 -5.719 -8.786 15.261 334 1HG2 ILE 4 2HG2 ILE 4 -4.066 -9.903 11.435 335 2HG2 ILE 4 1HG2 ILE 4 -3.127 -10.267 12.901 336 3HG2 ILE 4 3HG2 ILE 4 -4.625 -11.161 12.553 337 1HD1 ILE 4 2HD1 ILE 4 -6.881 -10.826 14.446 338 2HD1 ILE 4 1HD1 ILE 4 -5.329 -11.699 14.437 339 3HD1 ILE 4 3HD1 ILE 4 -6.012 -11.121 15.969 340 H VAL 5 H VAL 5 -6.008 -7.114 11.480 341 HA VAL 5 HA VAL 5 -4.769 -7.722 9.049 342 HB VAL 5 HB VAL 5 -6.938 -5.670 9.625 343 1HG1 VAL 5 1HG1 VAL 5 -6.217 -6.999 6.978 344 2HG1 VAL 5 3HG1 VAL 5 -7.640 -5.973 7.269 345 3HG1 VAL 5 2HG1 VAL 5 -6.009 -5.281 7.380 346 1HG2 VAL 5 1HG2 VAL 5 -7.548 -7.918 10.422 347 2HG2 VAL 5 3HG2 VAL 5 -8.516 -7.476 8.997 348 3HG2 VAL 5 2HG2 VAL 5 -7.152 -8.604 8.830 349 H LYS 6 H LYS 6 -4.977 -4.579 10.661 350 HA LYS 6 HA LYS 6 -3.723 -2.917 8.804 351 1HB LYS 6 2HB LYS 6 -4.846 -2.169 10.883 352 2HB LYS 6 1HB LYS 6 -3.533 -2.852 11.849 353 1HG LYS 6 2HG LYS 6 -1.945 -1.242 10.805 354 2HG LYS 6 1HG LYS 6 -3.278 -0.554 9.860 355 1HD LYS 6 2HD LYS 6 -3.132 -0.617 12.904 356 2HD LYS 6 1HD LYS 6 -2.727 0.786 11.906 357 1HE LYS 6 2HE LYS 6 -5.078 0.848 11.063 358 2HE LYS 6 1HE LYS 6 -5.478 -0.512 12.142 359 1HZ LYS 6 1HZ LYS 6 -4.394 2.114 12.985 360 2HZ LYS 6 3HZ LYS 6 -6.006 1.603 13.144 361 3HZ LYS 6 2HZ LYS 6 -4.776 0.817 14.011 362 H LEU 7 H LEU 7 -2.236 -4.746 11.454 363 HA LEU 7 HA LEU 7 0.469 -4.046 10.980 364 1HB LEU 7 2HB LEU 7 -0.715 -6.538 12.273 365 2HB LEU 7 1HB LEU 7 0.986 -6.068 12.361 366 HG LEU 7 HG LEU 7 -1.329 -4.385 13.392 367 1HD1 LEU 7 2HD1 LEU 7 -1.129 -6.436 14.720 368 2HD1 LEU 7 1HD1 LEU 7 0.612 -6.144 14.946 369 3HD1 LEU 7 3HD1 LEU 7 -0.578 -5.035 15.663 370 1HD2 LEU 7 2HD2 LEU 7 1.670 -4.030 13.757 371 2HD2 LEU 7 1HD2 LEU 7 0.593 -2.997 12.786 372 3HD2 LEU 7 3HD2 LEU 7 0.407 -3.061 14.551 373 H THR 8 H THR 8 -1.505 -6.654 9.668 374 HA THR 8 HA THR 8 0.527 -8.230 8.483 375 HB THR 8 HB THR 8 -2.351 -7.799 7.560 376 HG1 THR 8 HG1 THR 8 -2.121 -8.552 9.729 377 1HG2 THR 8 1HG2 THR 8 -0.461 -10.126 6.986 378 2HG2 THR 8 3HG2 THR 8 -2.180 -10.041 6.538 379 3HG2 THR 8 2HG2 THR 8 -1.016 -8.921 5.798 380 H ILE 9 H ILE 9 -1.472 -5.647 7.098 381 HA ILE 9 HA ILE 9 -0.146 -5.715 4.536 382 HB ILE 9 HB ILE 9 -2.514 -5.185 4.746 383 1HG1 ILE 9 2HG1 ILE 9 -2.641 -3.220 3.258 384 2HG1 ILE 9 1HG1 ILE 9 -0.947 -2.856 3.599 385 1HG2 ILE 9 2HG2 ILE 9 -2.556 -3.960 6.856 386 2HG2 ILE 9 1HG2 ILE 9 -1.664 -2.609 6.123 387 3HG2 ILE 9 3HG2 ILE 9 -3.307 -3.005 5.564 388 1HD1 ILE 9 1HD1 ILE 9 -1.965 -5.393 2.235 389 2HD1 ILE 9 3HD1 ILE 9 -1.199 -4.007 1.425 390 3HD1 ILE 9 2HD1 ILE 9 -0.259 -5.003 2.557 391 H CYS 10 H CYS 10 0.316 -3.898 7.456 392 HA CYS 10 HA CYS 10 1.427 -1.506 6.838 393 1HB CYS 10 2HB CYS 10 2.117 -3.547 8.926 394 2HB CYS 10 1HB CYS 10 3.205 -2.180 8.730 395 HA PRO 11 HA PRO 11 5.985 -3.025 6.378 396 1HB PRO 11 2HB PRO 11 6.439 -5.653 5.629 397 2HB PRO 11 1HB PRO 11 6.357 -5.105 7.334 398 1HG PRO 11 1HG PRO 11 4.135 -6.300 5.619 399 2HG PRO 11 2HG PRO 11 4.665 -6.784 7.266 400 1HD PRO 11 1HD PRO 11 2.555 -5.155 6.992 401 2HD PRO 11 2HD PRO 11 3.776 -4.801 8.260 402 H THR 12 H THR 12 3.782 -4.830 4.275 403 HA THR 12 HA THR 12 5.158 -4.708 1.829 404 HB THR 12 HB THR 12 2.139 -4.536 2.285 405 HG1 THR 12 HG1 THR 12 2.295 -6.844 2.148 406 1HG2 THR 12 1HG2 THR 12 3.715 -5.625 -0.096 407 2HG2 THR 12 3HG2 THR 12 1.947 -5.684 0.102 408 3HG2 THR 12 2HG2 THR 12 2.772 -4.118 -0.079 409 H LEU 13 H LEU 13 2.749 -2.475 3.169 410 HA LEU 13 HA LEU 13 2.775 -0.552 1.090 411 1HB LEU 13 2HB LEU 13 2.133 -0.152 4.044 412 2HB LEU 13 1HB LEU 13 1.734 0.963 2.725 413 HG LEU 13 HG LEU 13 0.694 -1.872 2.972 414 1HD1 LEU 13 1HD1 LEU 13 -0.685 0.784 3.536 415 2HD1 LEU 13 3HD1 LEU 13 -1.486 -0.802 3.512 416 3HD1 LEU 13 2HD1 LEU 13 -0.243 -0.453 4.733 417 1HD2 LEU 13 1HD2 LEU 13 0.837 -1.169 0.629 418 2HD2 LEU 13 3HD2 LEU 13 -0.854 -1.268 1.151 419 3HD2 LEU 13 2HD2 LEU 13 -0.065 0.320 1.000 420 H LYS 14 H LYS 14 4.746 -0.794 4.021 421 HA LYS 14 HA LYS 14 5.968 1.758 3.948 422 1HB LYS 14 2HB LYS 14 7.121 -0.883 4.947 423 2HB LYS 14 1HB LYS 14 7.802 0.713 5.281 424 1HG LYS 14 2HG LYS 14 5.065 -0.282 6.176 425 2HG LYS 14 1HG LYS 14 6.501 -0.134 7.190 426 1HD LYS 14 2HD LYS 14 6.484 2.313 6.897 427 2HD LYS 14 1HD LYS 14 5.089 2.195 5.811 428 1HE LYS 14 2HE LYS 14 4.329 2.881 8.035 429 2HE LYS 14 1HE LYS 14 3.727 1.246 7.680 430 1HZ LYS 14 2HZ LYS 14 5.553 0.342 8.948 431 2HZ LYS 14 1HZ LYS 14 6.124 1.905 9.292 432 3HZ LYS 14 3HZ LYS 14 4.621 1.396 9.895 433 H SER 15 H SER 15 6.975 -1.310 2.499 434 HA SER 15 HA SER 15 9.436 -0.502 1.373 435 1HB SER 15 2HB SER 15 7.454 -2.579 0.323 436 2HB SER 15 1HB SER 15 9.175 -2.458 -0.111 437 HG SER 15 HG SER 15 8.150 -2.903 2.519 438 H MET 16 H MET 16 6.220 -0.670 -0.107 439 HA MET 16 HA MET 16 6.718 0.450 -2.626 440 1HB MET 16 2HB MET 16 4.584 -0.614 -1.943 441 2HB MET 16 1HB MET 16 4.257 0.728 -0.840 442 1HG MET 16 2HG MET 16 4.165 2.284 -2.770 443 2HG MET 16 1HG MET 16 4.490 0.938 -3.873 444 1HE MET 16 1HE MET 16 1.941 2.604 -1.376 445 2HE MET 16 3HE MET 16 0.606 1.425 -1.355 446 3HE MET 16 2HE MET 16 2.172 1.006 -0.624 447 H ALA 17 H ALA 17 5.972 2.014 0.430 448 HA ALA 17 HA ALA 17 5.147 4.547 -0.334 449 1HB ALA 17 2HB ALA 17 4.982 3.687 1.974 450 2HB ALA 17 1HB ALA 17 6.750 3.750 2.139 451 3HB ALA 17 3HB ALA 17 5.827 5.250 1.957 452 H LYS 18 H LYS 18 8.431 3.461 0.348 453 HA LYS 18 HA LYS 18 9.849 5.864 0.310 454 1HB LYS 18 2HB LYS 18 10.822 3.229 -0.889 455 2HB LYS 18 1HB LYS 18 11.815 4.526 -0.211 456 1HG LYS 18 2HG LYS 18 9.920 2.697 1.320 457 2HG LYS 18 1HG LYS 18 11.684 2.647 1.343 458 1HD LYS 18 2HD LYS 18 11.769 4.859 2.426 459 2HD LYS 18 1HD LYS 18 10.003 4.984 2.351 460 1HE LYS 18 2HE LYS 18 10.720 4.324 4.612 461 2HE LYS 18 1HE LYS 18 9.792 3.012 3.851 462 1HZ LYS 18 1HZ LYS 18 12.746 3.207 3.977 463 2HZ LYS 18 3HZ LYS 18 11.772 2.192 4.928 464 3HZ LYS 18 2HZ LYS 18 11.860 1.955 3.249 465 H LYS 19 H LYS 19 9.222 3.666 -2.391 466 HA LYS 19 HA LYS 19 10.165 5.646 -4.368 467 1HB LYS 19 2HB LYS 19 10.023 3.714 -5.940 468 2HB LYS 19 1HB LYS 19 11.079 3.420 -4.554 469 1HG LYS 19 2HG LYS 19 9.258 2.123 -3.449 470 2HG LYS 19 1HG LYS 19 8.218 2.390 -4.856 471 1HD LYS 19 2HD LYS 19 9.918 1.192 -6.270 472 2HD LYS 19 1HD LYS 19 10.862 0.868 -4.810 473 1HE LYS 19 2HE LYS 19 8.009 -0.114 -5.301 474 2HE LYS 19 1HE LYS 19 9.484 -1.099 -5.438 475 1HZ LYS 19 1HZ LYS 19 8.561 0.303 -2.995 476 2HZ LYS 19 3HZ LYS 19 8.412 -1.361 -3.298 477 3HZ LYS 19 2HZ LYS 19 9.950 -0.663 -3.130 478 H CYS 20 H CYS 20 7.832 6.476 -3.188 479 HA CYS 20 HA CYS 20 5.824 6.128 -5.369 480 1HB CYS 20 2HB CYS 20 5.369 6.925 -2.472 481 2HB CYS 20 1HB CYS 20 4.126 6.926 -3.730 482 H GLU 21 H GLU 21 4.349 7.936 -5.595 483 HA GLU 21 HA GLU 21 5.822 10.301 -6.410 484 1HB GLU 21 2HB GLU 21 2.822 9.720 -6.456 485 2HB GLU 21 1HB GLU 21 3.671 10.953 -7.397 486 1HG GLU 21 2HG GLU 21 4.818 9.266 -8.721 487 2HG GLU 21 1HG GLU 21 4.207 7.960 -7.693 488 H GLY 22 H GLY 22 5.102 12.441 -5.946 489 1HA GLY 22 2HA GLY 22 4.648 14.254 -4.601 490 2HA GLY 22 1HA GLY 22 3.145 13.390 -4.266 491 H SER 23 H SER 23 2.791 12.597 -2.325 492 HA SER 23 HA SER 23 4.907 12.198 -0.323 493 1HB SER 23 2HB SER 23 2.594 14.157 0.107 494 2HB SER 23 1HB SER 23 3.741 13.631 1.358 495 HG SER 23 HG SER 23 5.430 14.529 0.009 496 H ILE 24 H ILE 24 3.509 10.348 -1.607 497 HA ILE 24 HA ILE 24 1.107 9.429 -0.374 498 HB ILE 24 HB ILE 24 3.239 8.192 -2.110 499 1HG1 ILE 24 2HG1 ILE 24 1.832 9.774 -3.245 500 2HG1 ILE 24 1HG1 ILE 24 1.486 8.143 -3.824 501 1HG2 ILE 24 1HG2 ILE 24 0.793 6.705 -1.124 502 2HG2 ILE 24 3HG2 ILE 24 1.851 6.179 -2.455 503 3HG2 ILE 24 2HG2 ILE 24 2.498 6.310 -0.807 504 1HD1 ILE 24 2HD1 ILE 24 -0.573 8.071 -2.444 505 2HD1 ILE 24 1HD1 ILE 24 -0.235 9.715 -1.857 506 3HD1 ILE 24 3HD1 ILE 24 -0.586 9.443 -3.574 507 H ALA 25 H ALA 25 4.506 8.717 0.185 508 HA ALA 25 HA ALA 25 4.408 6.644 2.020 509 1HB ALA 25 2HB ALA 25 6.506 7.564 1.106 510 2HB ALA 25 1HB ALA 25 6.270 9.066 2.029 511 3HB ALA 25 3HB ALA 25 6.569 7.533 2.883 512 H THR 26 H THR 26 3.890 10.079 2.627 513 HA THR 26 HA THR 26 3.862 10.114 5.445 514 HB THR 26 HB THR 26 2.194 11.780 3.503 515 HG1 THR 26 HG1 THR 26 4.796 12.198 4.604 516 1HG2 THR 26 1HG2 THR 26 3.072 12.411 6.358 517 2HG2 THR 26 3HG2 THR 26 2.222 13.522 5.258 518 3HG2 THR 26 2HG2 THR 26 1.408 12.054 5.839 519 H MET 27 H MET 27 1.138 9.792 3.188 520 HA MET 27 HA MET 27 -0.935 9.369 5.075 521 1HB MET 27 2HB MET 27 -0.675 8.401 2.201 522 2HB MET 27 1HB MET 27 -2.170 8.376 3.149 523 1HG MET 27 2HG MET 27 -0.620 10.887 2.399 524 2HG MET 27 1HG MET 27 -2.045 10.279 1.551 525 1HE MET 27 2HE MET 27 -0.808 11.296 5.262 526 2HE MET 27 1HE MET 27 -0.768 12.697 4.170 527 3HE MET 27 3HE MET 27 -1.942 12.645 5.502 528 H ILE 28 H ILE 28 0.887 6.988 3.173 529 HA ILE 28 HA ILE 28 -0.153 4.591 4.076 530 HB ILE 28 HB ILE 28 2.698 5.372 3.384 531 1HG1 ILE 28 2HG1 ILE 28 0.638 3.851 1.760 532 2HG1 ILE 28 1HG1 ILE 28 0.971 5.580 1.591 533 1HG2 ILE 28 1HG2 ILE 28 1.626 2.564 3.821 534 2HG2 ILE 28 3HG2 ILE 28 3.206 2.947 3.089 535 3HG2 ILE 28 2HG2 ILE 28 2.882 3.381 4.776 536 1HD1 ILE 28 2HD1 ILE 28 3.320 5.054 0.945 537 2HD1 ILE 28 1HD1 ILE 28 2.962 3.314 1.083 538 3HD1 ILE 28 3HD1 ILE 28 2.147 4.295 -0.151 539 H LYS 29 H LYS 29 2.461 6.459 5.548 540 HA LYS 29 HA LYS 29 3.187 4.736 7.643 541 1HB LYS 29 2HB LYS 29 4.423 6.828 6.887 542 2HB LYS 29 1HB LYS 29 3.179 7.787 7.671 543 1HG LYS 29 2HG LYS 29 5.189 7.593 9.081 544 2HG LYS 29 1HG LYS 29 3.753 6.928 9.862 545 1HD LYS 29 2HD LYS 29 5.639 5.498 10.334 546 2HD LYS 29 1HD LYS 29 4.520 4.626 9.290 547 1HE LYS 29 2HE LYS 29 7.062 6.007 8.311 548 2HE LYS 29 1HE LYS 29 6.951 4.284 8.722 549 1HZ LYS 29 2HZ LYS 29 5.236 4.054 7.039 550 2HZ LYS 29 1HZ LYS 29 5.414 5.686 6.613 551 3HZ LYS 29 3HZ LYS 29 6.699 4.608 6.386 552 H LYS 30 H LYS 30 0.969 7.481 7.658 553 HA LYS 30 HA LYS 30 0.150 7.588 10.301 554 1HB LYS 30 2HB LYS 30 -0.371 9.236 8.514 555 2HB LYS 30 1HB LYS 30 -1.525 8.103 7.803 556 1HG LYS 30 2HG LYS 30 -2.870 8.176 9.904 557 2HG LYS 30 1HG LYS 30 -1.734 9.356 10.575 558 1HD LYS 30 2HD LYS 30 -3.488 9.742 8.109 559 2HD LYS 30 1HD LYS 30 -3.759 10.457 9.705 560 1HE LYS 30 2HE LYS 30 -1.628 11.737 9.490 561 2HE LYS 30 1HE LYS 30 -1.385 11.041 7.871 562 1HZ LYS 30 2HZ LYS 30 -3.468 12.011 7.184 563 2HZ LYS 30 1HZ LYS 30 -3.695 12.681 8.728 564 3HZ LYS 30 3HZ LYS 30 -2.404 13.204 7.757 565 H LYS 31 H LYS 31 -1.351 5.740 7.663 566 HA LYS 31 HA LYS 31 -3.531 4.706 9.183 567 1HB LYS 31 2HB LYS 31 -2.308 3.458 6.694 568 2HB LYS 31 1HB LYS 31 -3.948 3.223 7.313 569 1HG LYS 31 2HG LYS 31 -2.765 5.718 6.048 570 2HG LYS 31 1HG LYS 31 -4.096 4.724 5.456 571 1HD LYS 31 2HD LYS 31 -5.571 5.485 7.218 572 2HD LYS 31 1HD LYS 31 -4.256 6.381 8.000 573 1HE LYS 31 2HE LYS 31 -5.359 6.972 5.213 574 2HE LYS 31 1HE LYS 31 -5.753 7.879 6.688 575 1HZ LYS 31 1HZ LYS 31 -3.044 7.548 5.528 576 2HZ LYS 31 3HZ LYS 31 -4.007 8.944 5.431 577 3HZ LYS 31 2HZ LYS 31 -3.427 8.416 6.936 578 H CYS 32 H CYS 32 -0.345 3.380 8.407 579 HA CYS 32 HA CYS 32 -0.718 0.766 9.396 580 1HB CYS 32 2HB CYS 32 1.194 1.238 8.009 581 2HB CYS 32 1HB CYS 32 1.815 2.430 9.170 582 H ASP 33 H ASP 33 0.701 3.598 11.097 583 HA ASP 33 HA ASP 33 0.625 2.168 13.649 584 1HB ASP 33 2HB ASP 33 1.666 4.035 14.645 585 2HB ASP 33 1HB ASP 33 2.406 3.896 13.045 586 H LYS 34 H LYS 34 -0.223 3.774 15.492 587 HA LYS 34 HA LYS 34 -2.779 5.038 14.896 588 1HB LYS 34 2HB LYS 34 -4.170 3.631 16.243 589 2HB LYS 34 1HB LYS 34 -3.367 2.604 15.070 590 1HG LYS 34 2HG LYS 34 -2.609 2.915 18.012 591 2HG LYS 34 1HG LYS 34 -3.527 1.580 17.328 592 1HD LYS 34 2HD LYS 34 -0.633 2.185 16.589 593 2HD LYS 34 1HD LYS 34 -1.120 1.090 17.876 594 1HE LYS 34 2HE LYS 34 -0.577 -0.233 15.930 595 2HE LYS 34 1HE LYS 34 -2.331 -0.324 16.192 596 1HZ LYS 34 1HZ LYS 34 -0.964 1.460 14.268 597 2HZ LYS 34 3HZ LYS 34 -1.766 0.017 13.884 598 3HZ LYS 34 2HZ LYS 34 -2.642 1.332 14.495 No H/Q in entry = 598 Start of MODEL 20 Raw file had 604 H/Q atoms Start of MODEL 20 1 1H GLY 1 2H GLY 1 3.142 -17.168 0.622 2 2H GLY 1 1H GLY 1 3.142 -18.199 1.972 3 3H GLY 1 3H GLY 1 2.376 -18.683 0.535 4 1HA GLY 1 2HA GLY 1 0.758 -16.935 0.756 5 2HA GLY 1 1HA GLY 1 0.761 -18.011 2.165 6 H VAL 2 H VAL 2 2.521 -15.146 1.005 7 HA VAL 2 HA VAL 2 3.145 -14.067 3.553 8 HB VAL 2 HB VAL 2 4.337 -13.497 1.496 9 1HG1 VAL 2 2HG1 VAL 2 2.523 -13.338 -0.132 10 2HG1 VAL 2 1HG1 VAL 2 1.906 -11.868 0.661 11 3HG1 VAL 2 3HG1 VAL 2 3.496 -11.851 -0.125 12 1HG2 VAL 2 1HG2 VAL 2 4.596 -12.030 3.405 13 2HG2 VAL 2 3HG2 VAL 2 4.630 -11.074 1.906 14 3HG2 VAL 2 2HG2 VAL 2 3.173 -11.081 2.923 15 H ILE 3 H ILE 3 0.548 -13.295 1.282 16 HA ILE 3 HA ILE 3 -1.171 -12.370 3.499 17 HB ILE 3 HB ILE 3 -0.594 -10.785 0.965 18 1HG1 ILE 3 2HG1 ILE 3 0.005 -10.160 3.877 19 2HG1 ILE 3 1HG1 ILE 3 1.171 -10.500 2.598 20 1HG2 ILE 3 2HG2 ILE 3 -2.988 -10.640 1.500 21 2HG2 ILE 3 1HG2 ILE 3 -2.599 -10.176 3.173 22 3HG2 ILE 3 3HG2 ILE 3 -2.196 -9.089 1.824 23 1HD1 ILE 3 2HD1 ILE 3 0.558 -8.414 1.431 24 2HD1 ILE 3 1HD1 ILE 3 -0.631 -8.044 2.704 25 3HD1 ILE 3 3HD1 ILE 3 1.099 -8.097 3.093 26 HA PRO 4 HA PRO 4 -3.796 -14.988 0.996 27 1HB PRO 4 2HB PRO 4 -6.070 -14.904 2.464 28 2HB PRO 4 1HB PRO 4 -4.571 -15.618 3.147 29 1HG PRO 4 1HG PRO 4 -5.636 -12.779 3.475 30 2HG PRO 4 2HG PRO 4 -5.166 -13.940 4.764 31 1HD PRO 4 1HD PRO 4 -3.412 -12.052 3.850 32 2HD PRO 4 2HD PRO 4 -2.853 -13.697 4.308 33 H LYS 5 H LYS 5 -5.862 -14.998 -0.078 34 HA LYS 5 HA LYS 5 -6.246 -12.879 -1.866 35 1HB LYS 5 2HB LYS 5 -6.893 -15.210 -2.306 36 2HB LYS 5 1HB LYS 5 -8.141 -15.129 -1.051 37 1HG LYS 5 2HG LYS 5 -9.374 -13.451 -2.336 38 2HG LYS 5 1HG LYS 5 -8.101 -13.418 -3.572 39 1HD LYS 5 2HD LYS 5 -8.585 -15.804 -4.099 40 2HD LYS 5 1HD LYS 5 -9.862 -15.812 -2.871 41 1HE LYS 5 2HE LYS 5 -9.825 -14.064 -5.378 42 2HE LYS 5 1HE LYS 5 -10.797 -15.535 -5.153 43 1HZ LYS 5 1HZ LYS 5 -10.964 -13.080 -3.503 44 2HZ LYS 5 3HZ LYS 5 -12.068 -13.546 -4.706 45 3HZ LYS 5 2HZ LYS 5 -11.899 -14.483 -3.300 46 H LYS 6 H LYS 6 -8.158 -13.776 0.975 47 HA LYS 6 HA LYS 6 -10.267 -11.949 0.806 48 1HB LYS 6 2HB LYS 6 -9.906 -13.911 2.421 49 2HB LYS 6 1HB LYS 6 -8.910 -12.830 3.389 50 1HG LYS 6 2HG LYS 6 -11.850 -12.399 2.724 51 2HG LYS 6 1HG LYS 6 -11.245 -13.075 4.234 52 1HD LYS 6 2HD LYS 6 -10.852 -10.222 3.232 53 2HD LYS 6 1HD LYS 6 -11.892 -10.755 4.548 54 1HE LYS 6 2HE LYS 6 -8.846 -10.953 4.561 55 2HE LYS 6 1HE LYS 6 -9.813 -9.727 5.410 56 1HZ LYS 6 1HZ LYS 6 -9.958 -12.654 5.832 57 2HZ LYS 6 3HZ LYS 6 -9.188 -11.538 6.855 58 3HZ LYS 6 2HZ LYS 6 -10.874 -11.481 6.651 59 H ILE 7 H ILE 7 -7.207 -11.591 2.596 60 HA ILE 7 HA ILE 7 -7.591 -8.965 3.532 61 HB ILE 7 HB ILE 7 -5.066 -10.533 2.955 62 1HG1 ILE 7 2HG1 ILE 7 -6.554 -11.453 4.711 63 2HG1 ILE 7 1HG1 ILE 7 -4.970 -10.960 5.327 64 1HG2 ILE 7 1HG2 ILE 7 -5.262 -7.870 4.417 65 2HG2 ILE 7 3HG2 ILE 7 -3.831 -8.924 4.394 66 3HG2 ILE 7 2HG2 ILE 7 -4.413 -8.185 2.887 67 1HD1 ILE 7 1HD1 ILE 7 -7.563 -9.362 5.614 68 2HD1 ILE 7 3HD1 ILE 7 -6.787 -10.332 6.885 69 3HD1 ILE 7 2HD1 ILE 7 -5.973 -8.886 6.254 70 H TRP 8 H TRP 8 -6.174 -10.071 0.471 71 HA TRP 8 HA TRP 8 -5.267 -7.567 -0.458 72 1HB TRP 8 2HB TRP 8 -6.157 -10.064 -1.940 73 2HB TRP 8 1HB TRP 8 -5.587 -8.611 -2.792 74 HD1 TRP 8 1HD TRP 8 -4.110 -11.791 -1.640 75 HE1 TRP 8 1HE TRP 8 -1.646 -11.622 -1.130 76 HE3 TRP 8 3HE TRP 8 -3.719 -6.691 -1.519 77 HZ2 TRP 8 2HZ TRP 8 0.244 -9.554 -0.707 78 HZ3 TRP 8 3HZ TRP 8 -1.516 -5.663 -1.082 79 HH2 TRP 8 2HH TRP 8 0.463 -7.093 -0.683 80 H GLU 9 H GLU 9 -8.448 -9.070 -0.809 81 HA GLU 9 HA GLU 9 -9.635 -6.915 -2.263 82 1HB GLU 9 2HB GLU 9 -10.720 -9.256 -0.718 83 2HB GLU 9 1HB GLU 9 -11.814 -7.956 -1.202 84 1HG GLU 9 2HG GLU 9 -11.917 -9.684 -2.882 85 2HG GLU 9 1HG GLU 9 -11.098 -8.283 -3.587 86 H THR 10 H THR 10 -9.276 -7.562 1.171 87 HA THR 10 HA THR 10 -11.012 -5.581 2.216 88 HB THR 10 HB THR 10 -8.444 -6.745 3.382 89 HG1 THR 10 HG1 THR 10 -10.120 -8.262 2.902 90 1HG2 THR 10 1HG2 THR 10 -10.717 -5.304 4.815 91 2HG2 THR 10 3HG2 THR 10 -9.349 -6.130 5.596 92 3HG2 THR 10 2HG2 THR 10 -9.063 -4.686 4.601 93 H VAL 11 H VAL 11 -7.553 -5.472 1.456 94 HA VAL 11 HA VAL 11 -7.151 -2.790 2.349 95 HB VAL 11 HB VAL 11 -4.961 -2.899 1.298 96 1HG1 VAL 11 1HG1 VAL 11 -5.686 -5.365 2.924 97 2HG1 VAL 11 3HG1 VAL 11 -4.037 -4.752 2.663 98 3HG1 VAL 11 2HG1 VAL 11 -5.222 -3.768 3.552 99 1HG2 VAL 11 1HG2 VAL 11 -5.418 -4.195 -0.726 100 2HG2 VAL 11 3HG2 VAL 11 -4.124 -4.956 0.226 101 3HG2 VAL 11 2HG2 VAL 11 -5.766 -5.634 0.260 102 H CYS 12 H CYS 12 -7.917 -4.166 -0.763 103 HA CYS 12 HA CYS 12 -7.271 -2.695 -2.782 104 1HB CYS 12 2HB CYS 12 -10.050 -3.545 -2.024 105 2HB CYS 12 1HB CYS 12 -9.821 -2.589 -3.483 106 HA PRO 13 HA PRO 13 -10.078 1.176 -2.513 107 1HB PRO 13 2HB PRO 13 -11.460 1.749 -0.206 108 2HB PRO 13 1HB PRO 13 -12.113 0.684 -1.492 109 1HG PRO 13 1HG PRO 13 -10.636 -0.116 1.061 110 2HG PRO 13 2HG PRO 13 -12.202 -0.728 0.430 111 1HD PRO 13 1HD PRO 13 -9.933 -2.102 -0.051 112 2HD PRO 13 2HD PRO 13 -11.169 -1.919 -1.341 113 H THR 14 H THR 14 -8.849 0.463 0.737 114 HA THR 14 HA THR 14 -8.016 3.073 1.469 115 HB THR 14 HB THR 14 -6.922 0.374 2.346 116 HG1 THR 14 HG1 THR 14 -8.499 0.598 4.016 117 1HG2 THR 14 1HG2 THR 14 -6.886 3.064 3.796 118 2HG2 THR 14 3HG2 THR 14 -6.347 1.514 4.482 119 3HG2 THR 14 2HG2 THR 14 -5.472 2.231 3.111 120 H VAL 15 H VAL 15 -6.150 0.336 0.158 121 HA VAL 15 HA VAL 15 -3.757 1.943 -0.249 122 HB VAL 15 HB VAL 15 -2.728 -0.063 -1.056 123 1HG1 VAL 15 2HG1 VAL 15 -2.881 0.125 1.358 124 2HG1 VAL 15 1HG1 VAL 15 -4.469 -0.674 1.353 125 3HG1 VAL 15 3HG1 VAL 15 -3.016 -1.581 0.876 126 1HG2 VAL 15 2HG2 VAL 15 -5.465 -1.384 -1.074 127 2HG2 VAL 15 1HG2 VAL 15 -4.457 -1.004 -2.485 128 3HG2 VAL 15 3HG2 VAL 15 -3.916 -2.222 -1.312 129 H GLU 16 H GLU 16 -6.529 1.978 -1.926 130 HA GLU 16 HA GLU 16 -5.796 1.649 -4.632 131 1HB GLU 16 2HB GLU 16 -8.128 1.831 -3.871 132 2HB GLU 16 1HB GLU 16 -7.888 3.519 -3.445 133 1HG GLU 16 2HG GLU 16 -7.648 2.413 -6.274 134 2HG GLU 16 1HG GLU 16 -9.111 3.154 -5.607 135 HA PRO 17 HA PRO 17 -4.813 6.382 -4.908 136 1HB PRO 17 2HB PRO 17 -4.265 7.735 -2.561 137 2HB PRO 17 1HB PRO 17 -5.906 7.633 -3.279 138 1HG PRO 17 1HG PRO 17 -4.675 5.869 -1.111 139 2HG PRO 17 2HG PRO 17 -6.251 6.734 -1.093 140 1HD PRO 17 1HD PRO 17 -6.184 4.141 -1.773 141 2HD PRO 17 2HD PRO 17 -7.202 5.274 -2.720 142 H TRP 18 H TRP 18 -3.310 4.725 -2.138 143 HA TRP 18 HA TRP 18 -0.719 5.839 -2.400 144 1HB TRP 18 2HB TRP 18 -1.472 3.125 -1.237 145 2HB TRP 18 1HB TRP 18 0.083 3.949 -1.021 146 HD1 TRP 18 1HD TRP 18 -1.167 7.003 -0.439 147 HE1 TRP 18 1HE TRP 18 -2.158 7.475 1.821 148 HE3 TRP 18 3HE TRP 18 -2.141 2.184 0.964 149 HZ2 TRP 18 2HZ TRP 18 -3.215 5.976 3.972 150 HZ3 TRP 18 3HZ TRP 18 -3.158 1.762 3.180 151 HH2 TRP 18 2HH TRP 18 -3.685 3.654 4.685 152 H ALA 19 H ALA 19 -1.782 2.590 -3.371 153 HA ALA 19 HA ALA 19 0.551 1.800 -4.721 154 1HB ALA 19 2HB ALA 19 -1.219 0.221 -4.057 155 2HB ALA 19 1HB ALA 19 -2.334 0.947 -5.237 156 3HB ALA 19 3HB ALA 19 -0.886 0.081 -5.799 157 H LYS 20 H LYS 20 -2.399 3.247 -6.034 158 HA LYS 20 HA LYS 20 -1.834 3.278 -8.770 159 1HB LYS 20 2HB LYS 20 -4.023 3.869 -7.901 160 2HB LYS 20 1HB LYS 20 -3.363 5.252 -7.018 161 1HG LYS 20 2HG LYS 20 -2.790 6.343 -9.191 162 2HG LYS 20 1HG LYS 20 -3.509 4.970 -10.051 163 1HD LYS 20 2HD LYS 20 -5.709 5.478 -9.146 164 2HD LYS 20 1HD LYS 20 -5.040 6.734 -8.089 165 1HE LYS 20 2HE LYS 20 -5.036 6.818 -11.145 166 2HE LYS 20 1HE LYS 20 -6.171 7.692 -10.092 167 1HZ LYS 20 2HZ LYS 20 -4.309 8.833 -9.095 168 2HZ LYS 20 1HZ LYS 20 -3.224 7.998 -10.100 169 3HZ LYS 20 3HZ LYS 20 -4.341 9.087 -10.776 170 H LYS 21 H LYS 21 -1.339 5.929 -6.474 171 HA LYS 21 HA LYS 21 0.383 7.409 -8.336 172 1HB LYS 21 2HB LYS 21 -0.688 8.044 -5.556 173 2HB LYS 21 1HB LYS 21 0.277 9.157 -6.540 174 1HG LYS 21 2HG LYS 21 -1.429 9.253 -8.258 175 2HG LYS 21 1HG LYS 21 -2.360 7.958 -7.496 176 1HD LYS 21 2HD LYS 21 -1.858 10.668 -6.200 177 2HD LYS 21 1HD LYS 21 -3.296 10.278 -7.161 178 1HE LYS 21 2HE LYS 21 -3.878 8.465 -5.555 179 2HE LYS 21 1HE LYS 21 -2.446 8.871 -4.581 180 1HZ LYS 21 1HZ LYS 21 -4.697 10.691 -5.201 181 2HZ LYS 21 3HZ LYS 21 -4.426 9.904 -3.720 182 3HZ LYS 21 2HZ LYS 21 -3.328 11.077 -4.272 183 H CYS 22 H CYS 22 1.670 5.210 -7.933 184 HA CYS 22 HA CYS 22 4.101 5.971 -6.537 185 1HB CYS 22 2HB CYS 22 2.657 5.000 -4.719 186 2HB CYS 22 1HB CYS 22 2.570 3.478 -5.629 187 H SER 23 H SER 23 5.713 4.133 -6.681 188 HA SER 23 HA SER 23 5.350 2.346 -9.011 189 1HB SER 23 2HB SER 23 7.486 3.134 -10.006 190 2HB SER 23 1HB SER 23 6.300 4.451 -9.908 191 HG SER 23 HG SER 23 8.379 3.973 -8.000 192 H GLY 24 H GLY 24 7.671 1.258 -9.320 193 1HA GLY 24 2HA GLY 24 9.446 0.015 -8.354 194 2HA GLY 24 1HA GLY 24 8.815 0.390 -6.744 195 H ASP 25 H ASP 25 9.472 -1.965 -6.770 196 HA ASP 25 HA ASP 25 8.077 -4.015 -8.086 197 1HB ASP 25 2HB ASP 25 9.389 -4.069 -5.326 198 2HB ASP 25 1HB ASP 25 8.978 -5.492 -6.304 199 H ILE 26 H ILE 26 7.511 -2.647 -4.858 200 HA ILE 26 HA ILE 26 5.384 -4.402 -4.138 201 HB ILE 26 HB ILE 26 5.869 -1.603 -3.075 202 1HG1 ILE 26 2HG1 ILE 26 7.972 -2.825 -2.901 203 2HG1 ILE 26 1HG1 ILE 26 7.245 -2.595 -1.311 204 1HG2 ILE 26 1HG2 ILE 26 4.489 -4.035 -1.860 205 2HG2 ILE 26 3HG2 ILE 26 4.809 -2.506 -1.014 206 3HG2 ILE 26 2HG2 ILE 26 3.711 -2.532 -2.406 207 1HD1 ILE 26 1HD1 ILE 26 7.162 -5.182 -2.939 208 2HD1 ILE 26 3HD1 ILE 26 8.203 -4.862 -1.531 209 3HD1 ILE 26 2HD1 ILE 26 6.440 -4.950 -1.328 210 H ALA 27 H ALA 27 5.372 -1.103 -5.473 211 HA ALA 27 HA ALA 27 2.629 -0.564 -5.496 212 1HB ALA 27 1HB ALA 27 4.702 0.172 -7.616 213 2HB ALA 27 3HB ALA 27 3.106 0.936 -7.420 214 3HB ALA 27 2HB ALA 27 4.332 1.099 -6.143 215 H THR 28 H THR 28 4.570 -2.214 -7.945 216 HA THR 28 HA THR 28 2.515 -2.895 -9.775 217 HB THR 28 HB THR 28 5.144 -4.325 -9.173 218 HG1 THR 28 HG1 THR 28 4.479 -2.268 -11.039 219 1HG2 THR 28 1HG2 THR 28 3.426 -4.406 -11.697 220 2HG2 THR 28 3HG2 THR 28 5.032 -5.148 -11.502 221 3HG2 THR 28 2HG2 THR 28 3.656 -5.752 -10.554 222 H TYR 29 H TYR 29 3.799 -4.584 -6.948 223 HA TYR 29 HA TYR 29 2.530 -7.091 -7.352 224 1HB TYR 29 2HB TYR 29 4.424 -6.879 -5.853 225 2HB TYR 29 1HB TYR 29 3.548 -5.745 -4.820 226 HD1 TYR 29 1HD TYR 29 2.839 -9.153 -6.286 227 HD2 TYR 29 2HD TYR 29 2.910 -6.655 -2.793 228 HE1 TYR 29 1HE TYR 29 2.016 -11.039 -4.918 229 HE2 TYR 29 2HE TYR 29 2.118 -8.552 -1.423 230 HH TYR 29 HH TYR 29 1.355 -11.718 -2.884 231 H ILE 30 H ILE 30 1.668 -4.586 -4.970 232 HA ILE 30 HA ILE 30 -0.770 -5.548 -4.081 233 HB ILE 30 HB ILE 30 0.090 -2.662 -4.520 234 1HG1 ILE 30 2HG1 ILE 30 0.247 -4.380 -2.014 235 2HG1 ILE 30 1HG1 ILE 30 1.612 -4.006 -3.072 236 1HG2 ILE 30 1HG2 ILE 30 -2.164 -3.724 -2.763 237 2HG2 ILE 30 3HG2 ILE 30 -1.585 -2.041 -2.790 238 3HG2 ILE 30 2HG2 ILE 30 -2.348 -2.735 -4.230 239 1HD1 ILE 30 2HD1 ILE 30 1.337 -1.584 -2.574 240 2HD1 ILE 30 1HD1 ILE 30 -0.014 -1.967 -1.479 241 3HD1 ILE 30 3HD1 ILE 30 1.625 -2.530 -1.098 242 H LYS 31 H LYS 31 -0.178 -3.419 -6.845 243 HA LYS 31 HA LYS 31 -2.743 -2.924 -7.793 244 1HB LYS 31 2HB LYS 31 -0.727 -1.907 -8.705 245 2HB LYS 31 1HB LYS 31 -0.155 -3.451 -9.314 246 1HG LYS 31 2HG LYS 31 -2.666 -2.046 -10.306 247 2HG LYS 31 1HG LYS 31 -1.075 -1.857 -11.043 248 1HD LYS 31 2HD LYS 31 -2.776 -4.391 -10.968 249 2HD LYS 31 1HD LYS 31 -2.357 -3.406 -12.362 250 1HE LYS 31 2HE LYS 31 -0.007 -4.060 -12.226 251 2HE LYS 31 1HE LYS 31 -0.306 -4.963 -10.723 252 1HZ LYS 31 2HZ LYS 31 -1.831 -6.375 -11.913 253 2HZ LYS 31 1HZ LYS 31 -1.538 -5.524 -13.353 254 3HZ LYS 31 3HZ LYS 31 -0.289 -6.413 -12.623 255 H ARG 32 H ARG 32 -0.668 -5.714 -8.537 256 HA ARG 32 HA ARG 32 -2.526 -7.080 -10.207 257 1HB ARG 32 2HB ARG 32 -0.097 -7.542 -10.213 258 2HB ARG 32 1HB ARG 32 -0.217 -8.219 -8.580 259 1HG ARG 32 2HG ARG 32 -1.731 -9.981 -9.393 260 2HG ARG 32 1HG ARG 32 -1.679 -9.298 -11.028 261 1HD ARG 32 2HD ARG 32 0.767 -9.789 -11.132 262 2HD ARG 32 1HD ARG 32 0.674 -10.509 -9.505 263 HE ARG 32 HE ARG 32 -1.290 -11.741 -11.122 264 1HH1 ARG 32 2HH2 ARG 32 2.206 -11.516 -10.887 265 2HH1 ARG 32 1HH2 ARG 32 2.469 -13.081 -11.583 266 1HH2 ARG 32 2HH1 ARG 32 -0.930 -13.780 -12.030 267 2HH2 ARG 32 1HH1 ARG 32 0.688 -14.367 -12.230 268 H GLU 33 H GLU 33 -1.792 -7.433 -6.734 269 HA GLU 33 HA GLU 33 -3.309 -9.761 -6.247 270 1HB GLU 33 2HB GLU 33 -2.736 -7.475 -4.313 271 2HB GLU 33 1HB GLU 33 -3.252 -9.110 -3.885 272 1HG GLU 33 2HG GLU 33 -0.593 -8.373 -5.179 273 2HG GLU 33 1HG GLU 33 -0.838 -8.807 -3.488 274 H CYS 34 H CYS 34 -4.226 -6.400 -5.519 275 HA CYS 34 HA CYS 34 -6.963 -6.936 -4.939 276 1HB CYS 34 2HB CYS 34 -5.914 -4.883 -4.160 277 2HB CYS 34 1HB CYS 34 -5.545 -4.380 -5.823 278 H GLY 35 H GLY 35 -5.457 -5.491 -7.810 279 1HA GLY 35 2HA GLY 35 -7.847 -5.130 -9.309 280 2HA GLY 35 1HA GLY 35 -6.202 -5.054 -9.955 281 H LYS 36 H LYS 36 -5.135 -7.235 -10.229 282 HA LYS 36 HA LYS 36 -6.705 -8.927 -11.941 283 1HB LYS 36 2HB LYS 36 -4.197 -8.468 -12.091 284 2HB LYS 36 1HB LYS 36 -3.980 -9.573 -10.741 285 1HG LYS 36 2HG LYS 36 -5.312 -10.327 -13.374 286 2HG LYS 36 1HG LYS 36 -3.593 -10.540 -13.056 287 1HD LYS 36 2HD LYS 36 -5.738 -11.905 -11.379 288 2HD LYS 36 1HD LYS 36 -5.094 -12.595 -12.860 289 1HE LYS 36 2HE LYS 36 -3.968 -13.581 -10.934 290 2HE LYS 36 1HE LYS 36 -2.812 -12.626 -11.882 291 1HZ LYS 36 1HZ LYS 36 -4.192 -11.728 -9.420 292 2HZ LYS 36 3HZ LYS 36 -2.581 -12.250 -9.524 293 3HZ LYS 36 2HZ LYS 36 -3.064 -10.832 -10.319 294 H LEU 37 H LEU 37 -8.380 -9.799 -10.920 295 HA LEU 37 HA LEU 37 -8.028 -11.866 -8.899 296 1HB LEU 37 2HB LEU 37 -7.951 -9.573 -7.718 297 2HB LEU 37 1HB LEU 37 -9.640 -9.376 -8.161 298 HG LEU 37 HG LEU 37 -9.495 -10.091 -5.896 299 1HD1 LEU 37 2HD1 LEU 37 -11.402 -11.054 -7.070 300 2HD1 LEU 37 1HD1 LEU 37 -10.433 -12.479 -7.521 301 3HD1 LEU 37 3HD1 LEU 37 -10.808 -12.159 -5.813 302 1HD2 LEU 37 2HD2 LEU 37 -7.819 -12.452 -6.821 303 2HD2 LEU 37 1HD2 LEU 37 -7.276 -11.069 -5.845 304 3HD2 LEU 37 3HD2 LEU 37 -8.448 -12.220 -5.173 305 1H TRP 1 1H TRP 1 -6.494 -4.074 8.731 306 2H TRP 1 3H TRP 1 -5.805 -2.915 7.701 307 3H TRP 1 2H TRP 1 -5.283 -3.040 9.312 308 HA TRP 1 HA TRP 1 -6.702 -1.140 9.092 309 1HB TRP 1 2HB TRP 1 -8.785 -3.176 8.169 310 2HB TRP 1 1HB TRP 1 -9.044 -1.439 8.393 311 HD1 TRP 1 1HD TRP 1 -9.731 -2.517 5.554 312 HE1 TRP 1 1HE TRP 1 -8.418 -2.008 3.469 313 HE3 TRP 1 3HE TRP 1 -5.319 -0.991 7.742 314 HZ2 TRP 1 2HZ TRP 1 -5.805 -1.175 2.824 315 HZ3 TRP 1 3HZ TRP 1 -3.456 -0.339 6.301 316 HH2 TRP 1 2HH TRP 1 -3.689 -0.420 3.839 317 H SER 2 H SER 2 -8.143 -4.289 9.898 318 HA SER 2 HA SER 2 -8.874 -3.641 12.604 319 1HB SER 2 2HB SER 2 -9.792 -5.545 11.165 320 2HB SER 2 1HB SER 2 -8.237 -6.377 11.394 321 HG SER 2 HG SER 2 -9.821 -7.033 12.950 322 H THR 3 H THR 3 -7.820 -5.328 14.332 323 HA THR 3 HA THR 3 -5.228 -4.439 14.966 324 HB THR 3 HB THR 3 -6.652 -6.995 15.832 325 HG1 THR 3 HG1 THR 3 -6.533 -4.387 16.988 326 1HG2 THR 3 1HG2 THR 3 -4.343 -5.519 17.187 327 2HG2 THR 3 3HG2 THR 3 -5.227 -6.910 17.854 328 3HG2 THR 3 2HG2 THR 3 -4.234 -7.109 16.396 329 H ILE 4 H ILE 4 -6.170 -7.663 13.780 330 HA ILE 4 HA ILE 4 -3.487 -8.527 13.224 331 HB ILE 4 HB ILE 4 -6.208 -9.605 12.439 332 1HG1 ILE 4 2HG1 ILE 4 -5.614 -11.492 13.971 333 2HG1 ILE 4 1HG1 ILE 4 -4.160 -10.611 14.443 334 1HG2 ILE 4 1HG2 ILE 4 -3.517 -10.905 11.871 335 2HG2 ILE 4 3HG2 ILE 4 -5.100 -11.697 11.700 336 3HG2 ILE 4 2HG2 ILE 4 -4.688 -10.315 10.667 337 1HD1 ILE 4 1HD1 ILE 4 -7.020 -9.643 14.889 338 2HD1 ILE 4 3HD1 ILE 4 -5.965 -10.383 16.115 339 3HD1 ILE 4 2HD1 ILE 4 -5.540 -8.809 15.424 340 H VAL 5 H VAL 5 -6.176 -7.518 11.154 341 HA VAL 5 HA VAL 5 -5.086 -7.947 8.631 342 HB VAL 5 HB VAL 5 -6.981 -5.745 9.522 343 1HG1 VAL 5 2HG1 VAL 5 -6.096 -5.223 7.282 344 2HG1 VAL 5 1HG1 VAL 5 -6.529 -6.852 6.719 345 3HG1 VAL 5 3HG1 VAL 5 -7.803 -5.702 7.188 346 1HG2 VAL 5 1HG2 VAL 5 -7.819 -7.980 10.115 347 2HG2 VAL 5 3HG2 VAL 5 -8.784 -7.285 8.796 348 3HG2 VAL 5 2HG2 VAL 5 -7.568 -8.536 8.448 349 H LYS 6 H LYS 6 -4.875 -5.019 10.612 350 HA LYS 6 HA LYS 6 -3.548 -3.331 8.780 351 1HB LYS 6 2HB LYS 6 -4.604 -2.577 10.874 352 2HB LYS 6 1HB LYS 6 -3.329 -3.364 11.825 353 1HG LYS 6 2HG LYS 6 -1.661 -1.861 10.669 354 2HG LYS 6 1HG LYS 6 -3.008 -1.035 9.879 355 1HD LYS 6 2HD LYS 6 -2.445 -1.149 12.871 356 2HD LYS 6 1HD LYS 6 -2.185 0.236 11.810 357 1HE LYS 6 2HE LYS 6 -4.194 0.723 12.983 358 2HE LYS 6 1HE LYS 6 -4.725 0.206 11.369 359 1HZ LYS 6 1HZ LYS 6 -4.609 -1.499 13.788 360 2HZ LYS 6 3HZ LYS 6 -6.013 -0.824 13.110 361 3HZ LYS 6 2HZ LYS 6 -5.135 -1.993 12.252 362 H LEU 7 H LEU 7 -2.144 -5.271 11.414 363 HA LEU 7 HA LEU 7 0.558 -4.751 11.051 364 1HB LEU 7 2HB LEU 7 -0.788 -7.360 11.877 365 2HB LEU 7 1HB LEU 7 0.936 -7.021 12.075 366 HG LEU 7 HG LEU 7 -1.293 -5.375 13.328 367 1HD1 LEU 7 1HD1 LEU 7 0.455 -7.523 14.602 368 2HD1 LEU 7 3HD1 LEU 7 -0.677 -6.459 15.472 369 3HD1 LEU 7 2HD1 LEU 7 -1.293 -7.634 14.287 370 1HD2 LEU 7 2HD2 LEU 7 1.709 -5.330 13.822 371 2HD2 LEU 7 1HD2 LEU 7 0.751 -4.064 13.017 372 3HD2 LEU 7 3HD2 LEU 7 0.494 -4.410 14.739 373 H THR 8 H THR 8 -1.426 -7.115 9.349 374 HA THR 8 HA THR 8 0.586 -8.498 7.925 375 HB THR 8 HB THR 8 -2.299 -7.910 7.117 376 HG1 THR 8 HG1 THR 8 -2.056 -8.956 9.157 377 1HG2 THR 8 1HG2 THR 8 -0.453 -10.155 6.194 378 2HG2 THR 8 3HG2 THR 8 -2.181 -9.992 5.797 379 3HG2 THR 8 2HG2 THR 8 -1.016 -8.791 5.200 380 H ILE 9 H ILE 9 -1.422 -5.745 6.907 381 HA ILE 9 HA ILE 9 -0.129 -5.520 4.338 382 HB ILE 9 HB ILE 9 -2.482 -5.055 4.568 383 1HG1 ILE 9 2HG1 ILE 9 -2.665 -2.899 3.384 384 2HG1 ILE 9 1HG1 ILE 9 -0.990 -2.531 3.799 385 1HG2 ILE 9 2HG2 ILE 9 -2.614 -4.159 6.824 386 2HG2 ILE 9 1HG2 ILE 9 -1.742 -2.689 6.327 387 3HG2 ILE 9 3HG2 ILE 9 -3.362 -3.037 5.675 388 1HD1 ILE 9 1HD1 ILE 9 -1.916 -4.870 2.061 389 2HD1 ILE 9 3HD1 ILE 9 -1.180 -3.360 1.474 390 3HD1 ILE 9 2HD1 ILE 9 -0.225 -4.487 2.460 391 H CYS 10 H CYS 10 0.470 -4.067 7.425 392 HA CYS 10 HA CYS 10 1.409 -1.526 6.806 393 1HB CYS 10 2HB CYS 10 2.425 -3.415 8.962 394 2HB CYS 10 1HB CYS 10 2.861 -1.706 8.844 395 HA PRO 11 HA PRO 11 6.003 -3.059 6.479 396 1HB PRO 11 2HB PRO 11 6.413 -5.664 5.633 397 2HB PRO 11 1HB PRO 11 6.343 -5.181 7.359 398 1HG PRO 11 1HG PRO 11 4.099 -6.272 5.600 399 2HG PRO 11 2HG PRO 11 4.620 -6.825 7.228 400 1HD PRO 11 1HD PRO 11 2.538 -5.158 7.012 401 2HD PRO 11 2HD PRO 11 3.765 -4.862 8.293 402 H THR 12 H THR 12 3.694 -4.642 4.328 403 HA THR 12 HA THR 12 5.087 -4.502 1.879 404 HB THR 12 HB THR 12 2.077 -4.224 2.328 405 HG1 THR 12 HG1 THR 12 3.714 -6.547 2.040 406 1HG2 THR 12 2HG2 THR 12 2.765 -3.751 -0.009 407 2HG2 THR 12 1HG2 THR 12 3.628 -5.303 -0.069 408 3HG2 THR 12 3HG2 THR 12 1.857 -5.276 0.106 409 H LEU 13 H LEU 13 2.617 -2.265 3.151 410 HA LEU 13 HA LEU 13 2.806 -0.306 1.132 411 1HB LEU 13 2HB LEU 13 1.953 -0.002 4.039 412 2HB LEU 13 1HB LEU 13 1.699 1.209 2.772 413 HG LEU 13 HG LEU 13 0.541 -1.595 2.778 414 1HD1 LEU 13 1HD1 LEU 13 -0.784 1.100 3.300 415 2HD1 LEU 13 3HD1 LEU 13 -1.637 -0.455 3.155 416 3HD1 LEU 13 2HD1 LEU 13 -0.499 -0.187 4.495 417 1HD2 LEU 13 2HD2 LEU 13 0.064 0.700 0.831 418 2HD2 LEU 13 1HD2 LEU 13 0.922 -0.818 0.480 419 3HD2 LEU 13 3HD2 LEU 13 -0.813 -0.847 0.846 420 H LYS 14 H LYS 14 4.612 -0.607 4.146 421 HA LYS 14 HA LYS 14 5.934 1.897 4.144 422 1HB LYS 14 2HB LYS 14 6.809 -0.826 5.194 423 2HB LYS 14 1HB LYS 14 7.705 0.668 5.488 424 1HG LYS 14 2HG LYS 14 4.800 0.255 6.303 425 2HG LYS 14 1HG LYS 14 6.177 -0.056 7.372 426 1HD LYS 14 2HD LYS 14 6.839 2.339 7.177 427 2HD LYS 14 1HD LYS 14 5.442 2.634 6.123 428 1HE LYS 14 2HE LYS 14 3.900 2.025 7.948 429 2HE LYS 14 1HE LYS 14 5.275 1.647 9.012 430 1HZ LYS 14 1HZ LYS 14 4.694 4.287 7.797 431 2HZ LYS 14 3HZ LYS 14 4.402 3.850 9.411 432 3HZ LYS 14 2HZ LYS 14 5.995 3.926 8.827 433 H SER 15 H SER 15 6.916 -1.220 2.767 434 HA SER 15 HA SER 15 9.391 -0.436 1.641 435 1HB SER 15 2HB SER 15 7.427 -2.599 0.756 436 2HB SER 15 1HB SER 15 9.102 -2.447 0.176 437 HG SER 15 HG SER 15 8.310 -2.776 2.907 438 H MET 16 H MET 16 6.136 -0.492 0.258 439 HA MET 16 HA MET 16 6.699 0.382 -2.369 440 1HB MET 16 2HB MET 16 4.502 -0.541 -1.509 441 2HB MET 16 1HB MET 16 4.227 0.997 -0.691 442 1HG MET 16 2HG MET 16 4.224 2.180 -2.833 443 2HG MET 16 1HG MET 16 4.596 0.680 -3.700 444 1HE MET 16 1HE MET 16 1.922 2.772 -1.733 445 2HE MET 16 3HE MET 16 0.579 1.619 -1.556 446 3HE MET 16 2HE MET 16 2.095 1.362 -0.663 447 H ALA 17 H ALA 17 5.983 2.156 0.569 448 HA ALA 17 HA ALA 17 5.558 4.757 -0.332 449 1HB ALA 17 1HB ALA 17 6.864 3.816 2.262 450 2HB ALA 17 3HB ALA 17 6.210 5.435 1.976 451 3HB ALA 17 2HB ALA 17 5.121 4.031 1.976 452 H LYS 18 H LYS 18 8.575 3.114 0.356 453 HA LYS 18 HA LYS 18 10.491 5.070 0.494 454 1HB LYS 18 2HB LYS 18 10.661 2.466 -1.089 455 2HB LYS 18 1HB LYS 18 12.044 3.438 -0.558 456 1HG LYS 18 2HG LYS 18 11.426 3.059 1.808 457 2HG LYS 18 1HG LYS 18 10.012 2.126 1.302 458 1HD LYS 18 2HD LYS 18 11.806 0.614 1.984 459 2HD LYS 18 1HD LYS 18 11.476 0.430 0.258 460 1HE LYS 18 2HE LYS 18 13.905 0.394 0.705 461 2HE LYS 18 1HE LYS 18 13.476 1.806 -0.283 462 1HZ LYS 18 2HZ LYS 18 13.456 3.141 1.715 463 2HZ LYS 18 1HZ LYS 18 13.876 1.789 2.654 464 3HZ LYS 18 3HZ LYS 18 14.967 2.394 1.500 465 H LYS 19 H LYS 19 9.003 3.824 -2.461 466 HA LYS 19 HA LYS 19 10.096 6.130 -3.991 467 1HB LYS 19 2HB LYS 19 10.446 4.582 -5.924 468 2HB LYS 19 1HB LYS 19 11.507 4.279 -4.543 469 1HG LYS 19 2HG LYS 19 10.009 2.389 -3.844 470 2HG LYS 19 1HG LYS 19 9.016 2.671 -5.279 471 1HD LYS 19 2HD LYS 19 10.558 0.797 -5.643 472 2HD LYS 19 1HD LYS 19 10.931 2.132 -6.740 473 1HE LYS 19 2HE LYS 19 12.989 1.102 -5.810 474 2HE LYS 19 1HE LYS 19 12.842 2.795 -5.297 475 1HZ LYS 19 1HZ LYS 19 12.056 0.420 -3.709 476 2HZ LYS 19 3HZ LYS 19 13.445 1.365 -3.467 477 3HZ LYS 19 2HZ LYS 19 11.905 2.037 -3.216 478 H CYS 20 H CYS 20 7.758 6.523 -3.027 479 HA CYS 20 HA CYS 20 5.818 6.011 -5.225 480 1HB CYS 20 2HB CYS 20 5.389 7.012 -2.386 481 2HB CYS 20 1HB CYS 20 4.123 6.942 -3.624 482 H GLU 21 H GLU 21 4.338 7.729 -5.719 483 HA GLU 21 HA GLU 21 5.742 10.193 -6.442 484 1HB GLU 21 2HB GLU 21 2.847 9.337 -6.940 485 2HB GLU 21 1HB GLU 21 3.710 10.654 -7.739 486 1HG GLU 21 2HG GLU 21 5.198 9.115 -8.879 487 2HG GLU 21 1HG GLU 21 4.587 7.738 -7.942 488 H GLY 22 H GLY 22 4.703 12.262 -6.165 489 1HA GLY 22 2HA GLY 22 3.842 14.026 -4.968 490 2HA GLY 22 1HA GLY 22 2.501 12.939 -4.597 491 H SER 23 H SER 23 2.382 11.968 -2.645 492 HA SER 23 HA SER 23 4.486 11.978 -0.661 493 1HB SER 23 2HB SER 23 3.302 13.431 0.989 494 2HB SER 23 1HB SER 23 3.793 14.336 -0.454 495 HG SER 23 HG SER 23 1.186 13.256 0.028 496 H ILE 24 H ILE 24 3.123 9.979 -1.815 497 HA ILE 24 HA ILE 24 0.893 8.944 -0.380 498 HB ILE 24 HB ILE 24 3.083 7.684 -2.022 499 1HG1 ILE 24 2HG1 ILE 24 1.795 8.915 -3.497 500 2HG1 ILE 24 1HG1 ILE 24 1.173 7.269 -3.647 501 1HG2 ILE 24 1HG2 ILE 24 0.701 6.211 -0.891 502 2HG2 ILE 24 3HG2 ILE 24 1.766 5.592 -2.176 503 3HG2 ILE 24 2HG2 ILE 24 2.419 5.915 -0.559 504 1HD1 ILE 24 2HD1 ILE 24 -0.778 7.846 -2.242 505 2HD1 ILE 24 1HD1 ILE 24 -0.156 9.506 -2.075 506 3HD1 ILE 24 3HD1 ILE 24 -0.652 8.905 -3.665 507 H ALA 25 H ALA 25 4.361 8.471 -0.022 508 HA ALA 25 HA ALA 25 4.539 6.545 1.945 509 1HB ALA 25 2HB ALA 25 6.489 7.545 0.798 510 2HB ALA 25 1HB ALA 25 6.223 9.080 1.654 511 3HB ALA 25 3HB ALA 25 6.705 7.628 2.562 512 H THR 26 H THR 26 4.048 10.014 2.405 513 HA THR 26 HA THR 26 4.152 10.147 5.220 514 HB THR 26 HB THR 26 2.482 11.825 3.292 515 HG1 THR 26 HG1 THR 26 5.144 12.155 4.279 516 1HG2 THR 26 1HG2 THR 26 3.505 12.496 6.093 517 2HG2 THR 26 3HG2 THR 26 2.660 13.614 4.997 518 3HG2 THR 26 2HG2 THR 26 1.807 12.199 5.652 519 H MET 27 H MET 27 1.315 9.831 3.086 520 HA MET 27 HA MET 27 -0.650 9.736 5.116 521 1HB MET 27 2HB MET 27 -0.688 8.677 2.272 522 2HB MET 27 1HB MET 27 -2.115 8.735 3.325 523 1HG MET 27 2HG MET 27 -1.787 11.218 3.557 524 2HG MET 27 1HG MET 27 -0.445 11.118 2.409 525 1HE MET 27 2HE MET 27 -0.676 10.610 -0.149 526 2HE MET 27 1HE MET 27 -1.387 9.031 0.261 527 3HE MET 27 3HE MET 27 -2.189 10.085 -0.927 528 H ILE 28 H ILE 28 0.790 7.029 3.296 529 HA ILE 28 HA ILE 28 -0.346 4.827 4.522 530 HB ILE 28 HB ILE 28 2.516 5.313 3.624 531 1HG1 ILE 28 2HG1 ILE 28 0.257 3.831 2.248 532 2HG1 ILE 28 1HG1 ILE 28 0.757 5.485 1.876 533 1HG2 ILE 28 1HG2 ILE 28 1.270 2.634 4.352 534 2HG2 ILE 28 3HG2 ILE 28 2.852 2.856 3.565 535 3HG2 ILE 28 2HG2 ILE 28 2.594 3.451 5.211 536 1HD1 ILE 28 2HD1 ILE 28 3.012 4.637 1.210 537 2HD1 ILE 28 1HD1 ILE 28 2.472 2.975 1.548 538 3HD1 ILE 28 3HD1 ILE 28 1.710 3.905 0.246 539 H LYS 29 H LYS 29 2.519 6.594 5.574 540 HA LYS 29 HA LYS 29 3.134 5.102 7.885 541 1HB LYS 29 2HB LYS 29 4.725 6.567 6.778 542 2HB LYS 29 1HB LYS 29 3.748 7.981 7.142 543 1HG LYS 29 2HG LYS 29 4.851 6.240 9.365 544 2HG LYS 29 1HG LYS 29 5.892 7.416 8.567 545 1HD LYS 29 2HD LYS 29 3.278 8.171 9.948 546 2HD LYS 29 1HD LYS 29 4.839 8.141 10.762 547 1HE LYS 29 2HE LYS 29 4.439 10.421 10.160 548 2HE LYS 29 1HE LYS 29 5.671 9.823 9.035 549 1HZ LYS 29 1HZ LYS 29 2.772 9.985 8.452 550 2HZ LYS 29 3HZ LYS 29 3.946 11.099 7.942 551 3HZ LYS 29 2HZ LYS 29 3.995 9.503 7.377 552 H LYS 30 H LYS 30 1.046 7.928 7.483 553 HA LYS 30 HA LYS 30 0.557 8.557 10.172 554 1HB LYS 30 2HB LYS 30 -1.271 8.776 7.740 555 2HB LYS 30 1HB LYS 30 -1.677 9.436 9.324 556 1HG LYS 30 2HG LYS 30 0.949 10.225 8.073 557 2HG LYS 30 1HG LYS 30 -0.540 10.937 7.443 558 1HD LYS 30 2HD LYS 30 0.522 12.385 9.131 559 2HD LYS 30 1HD LYS 30 -1.082 11.855 9.645 560 1HE LYS 30 2HE LYS 30 0.528 11.843 11.518 561 2HE LYS 30 1HE LYS 30 -0.076 10.209 11.189 562 1HZ LYS 30 2HZ LYS 30 1.922 9.785 9.910 563 2HZ LYS 30 1HZ LYS 30 2.495 11.347 10.248 564 3HZ LYS 30 3HZ LYS 30 2.298 10.224 11.507 565 H LYS 31 H LYS 31 -1.219 6.264 8.099 566 HA LYS 31 HA LYS 31 -3.091 5.460 10.096 567 1HB LYS 31 2HB LYS 31 -2.130 4.082 7.569 568 2HB LYS 31 1HB LYS 31 -3.335 3.363 8.641 569 1HG LYS 31 2HG LYS 31 -4.521 4.430 6.860 570 2HG LYS 31 1HG LYS 31 -4.770 5.404 8.313 571 1HD LYS 31 2HD LYS 31 -3.066 7.030 7.521 572 2HD LYS 31 1HD LYS 31 -2.792 6.026 6.086 573 1HE LYS 31 2HE LYS 31 -4.234 7.935 5.530 574 2HE LYS 31 1HE LYS 31 -5.153 6.420 5.381 575 1HZ LYS 31 2HZ LYS 31 -6.051 6.798 7.576 576 2HZ LYS 31 1HZ LYS 31 -5.176 8.246 7.713 577 3HZ LYS 31 3HZ LYS 31 -6.404 8.102 6.546 578 H CYS 32 H CYS 32 -0.439 3.460 8.785 579 HA CYS 32 HA CYS 32 -0.281 2.053 11.393 580 1HB CYS 32 2HB CYS 32 -0.683 0.714 9.313 581 2HB CYS 32 1HB CYS 32 0.925 1.199 8.738 582 H ASP 33 H ASP 33 0.692 4.193 12.005 583 HA ASP 33 HA ASP 33 3.418 4.792 11.367 584 1HB ASP 33 2HB ASP 33 3.293 6.231 13.430 585 2HB ASP 33 1HB ASP 33 1.982 6.518 12.278 586 H LYS 34 H LYS 34 5.010 4.984 13.247 587 HA LYS 34 HA LYS 34 5.220 2.473 14.806 588 1HB LYS 34 2HB LYS 34 7.203 3.510 12.741 589 2HB LYS 34 1HB LYS 34 7.646 2.303 13.941 590 1HG LYS 34 2HG LYS 34 5.521 2.023 11.773 591 2HG LYS 34 1HG LYS 34 7.113 1.264 11.785 592 1HD LYS 34 2HD LYS 34 4.806 0.651 13.679 593 2HD LYS 34 1HD LYS 34 5.387 -0.362 12.360 594 1HE LYS 34 2HE LYS 34 6.253 -1.354 14.337 595 2HE LYS 34 1HE LYS 34 7.629 -0.486 13.626 596 1HZ LYS 34 2HZ LYS 34 7.192 1.346 15.129 597 2HZ LYS 34 1HZ LYS 34 5.878 0.509 15.797 598 3HZ LYS 34 3HZ LYS 34 7.453 -0.096 15.984 No H/Q in entry = 598 No H/Q in entry = 598
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